============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. PHE 3 1.000 -33.997 45.581 181.774 -99.200 -91.000 TYR 5 0.840 -44.649 54.474 184.818 -99.200 -91.000 PHE 13 1.000 -48.881 45.621 187.547 -99.200 -91.000 TRP 21 1.040 -39.163 51.819 186.205 -99.200 -91.000 TRP6 21 1.020 -37.339 52.446 184.838 -99.200 -91.000 TRP 42 1.040 -44.468 59.505 188.306 -99.200 -91.000 TRP6 42 1.020 -45.764 58.660 190.098 -99.200 -91.000 TRP 53 1.040 -39.882 57.628 189.032 -99.200 -91.000 TRP6 53 1.020 -40.526 56.458 190.979 -99.200 -91.000 TYR 55 0.840 -35.257 47.789 186.228 -99.200 -91.000 HIS 62 0.900 -25.039 48.352 183.507 -99.200 -91.000 PHE 68 1.000 -24.549 40.352 171.404 -99.200 -91.000 TRP 70 1.040 -27.540 51.118 174.758 -99.200 -91.000 TRP6 70 1.020 -28.434 53.308 174.812 -99.200 -91.000 TYR 87 0.840 -28.750 59.754 182.488 -99.200 -91.000 TYR 88 0.840 -27.166 51.550 179.605 -99.200 -91.000 PHE 111 1.000 -28.263 65.194 171.472 -99.200 -91.000 TYR 129 0.840 -48.306 63.521 177.239 -99.200 -91.000 HIS 130 0.900 -43.743 66.814 170.725 -99.200 -91.000 PHE 132 1.000 -38.885 63.792 173.484 -99.200 -91.000 PHE 136 1.000 -23.931 51.949 171.957 -99.200 -91.000 PHE 146 1.000 -33.066 62.893 171.130 -99.200 -91.000 TYR 147 0.840 -33.417 58.013 165.030 -99.200 -91.000 PHE 148 1.000 -39.658 66.336 168.772 -99.200 -91.000 TRP 169 1.040 -38.184 56.708 184.150 -99.200 -91.000 TRP6 169 1.020 -40.256 57.648 184.810 -99.200 -91.000 TYR 182 0.840 -40.794 61.258 181.989 -99.200 -91.000 PHE 187 1.000 -31.604 50.446 178.461 -99.200 -91.000 PHE 195 1.000 -34.535 28.439 168.997 -99.200 -91.000 PHE 217 1.000 -40.500 27.601 163.193 -99.200 -91.000 TRP 248 1.040 -38.377 34.832 172.552 -99.200 -91.000 TRP6 248 1.020 -39.058 34.613 170.302 -99.200 -91.000 PHE 264 1.000 -36.337 8.419 160.273 -99.200 -91.000 PHE 266 1.000 -37.254 14.406 161.343 -99.200 -91.000 TYR 273 0.840 -48.924 35.146 159.190 -99.200 -91.000 TYR 284 0.840 -40.430 19.369 159.885 -99.200 -91.000 TRP 287 1.040 -31.364 15.427 156.108 -99.200 -91.000 TRP6 287 1.020 -30.833 15.600 153.812 -99.200 -91.000 TRP 301 1.040 -30.054 2.896 148.912 -99.200 -91.000 TRP6 301 1.020 -28.632 3.373 147.085 -99.200 -91.000 PHE 307 1.000 -41.812 13.450 157.282 -99.200 -91.000 TYR 308 0.840 -47.846 19.980 155.693 -99.200 -91.000 TYR 311 0.840 -48.316 28.527 166.803 -99.200 -91.000 TRP 318 1.040 -46.210 24.479 167.197 -99.200 -91.000 TRP6 318 1.020 -45.454 24.854 164.987 -99.200 -91.000 PHE 333 1.000 -30.932 6.208 133.314 -99.200 -91.000 TRP 338 1.040 -27.656 19.669 130.101 -99.200 -91.000 TRP6 338 1.020 -27.739 19.954 132.448 -99.200 -91.000 TYR 344 0.840 -28.813 4.338 128.416 -99.200 -91.000 TRP 356 1.040 -45.794 -1.802 116.847 -99.200 -91.000 TRP6 356 1.020 -45.236 0.371 117.595 -99.200 -91.000 TYR 381 0.840 -44.413 4.137 113.228 -99.200 -91.000 HIS 410 0.900 -43.152 29.383 131.318 -99.200 -91.000 HIS 414 0.900 -39.582 23.002 131.923 -99.200 -91.000 PHE 416 1.000 -41.147 12.444 135.447 -99.200 -91.000 HIS 417 0.900 -47.111 16.291 130.468 -99.200 -91.000 TYR 419 0.840 -44.590 12.493 125.972 -99.200 -91.000 TYR 423 0.840 -48.142 -0.738 113.207 -99.200 -91.000 HIS 428 0.900 -50.734 -1.311 106.446 -99.200 -91.000 PHE 433 1.000 -54.199 7.133 121.909 -99.200 -91.000 TRP 442 1.040 -45.402 9.893 112.920 -99.200 -91.000 TRP6 442 1.020 -45.714 9.234 115.170 -99.200 -91.000 PHE 454 1.000 -34.394 5.334 127.667 -99.200 -91.000 HIS 466 0.900 -34.602 14.447 135.187 -99.200 -91.000 HIS 477 0.900 -44.334 -11.623 126.313 -99.200 -91.000 PHE 482 1.000 -35.150 1.953 132.832 -99.200 -91.000 PHE 485 1.000 -42.320 5.913 141.417 -99.200 -91.000 TYR 486 0.840 -39.263 -2.066 142.145 -99.200 -91.000 TRP 503 1.040 -32.807 -1.230 128.115 -99.200 -91.000 TRP6 503 1.020 -34.256 0.119 126.822 -99.200 -91.000 TYR 515 0.840 -31.534 3.945 137.655 -99.200 -91.000 HIS 526 0.900 -38.237 34.883 155.693 -99.200 -91.000 TYR 546 0.840 -40.281 24.820 150.828 -99.200 -91.000 PHE 554 1.000 -21.403 11.752 141.565 -99.200 -91.000 PHE 555 1.000 -21.969 17.701 139.427 -99.200 -91.000 TYR 562 0.840 -45.489 25.443 142.445 -99.200 -91.000 TRP 570 1.040 -46.654 21.118 150.060 -99.200 -91.000 TRP6 570 1.020 -45.855 23.300 150.501 -99.200 -91.000 PHE 580 1.000 -22.972 22.795 129.705 -99.200 -91.000 TRP 582 1.040 -18.916 18.907 129.425 -99.200 -91.000 TRP6 582 1.020 -18.757 17.234 131.089 -99.200 -91.000 PHE 614 1.000 -19.258 21.825 147.437 -99.200 -91.000 TYR 623 0.840 -21.186 33.021 136.690 -99.200 -91.000 PHE 629 1.000 -29.629 32.216 140.005 -99.200 -91.000 TRP 638 1.040 -36.373 30.288 139.900 -99.200 -91.000 TRP6 638 1.020 -36.858 32.067 141.379 -99.200 -91.000 PHE 649 1.000 -26.474 41.815 148.490 -99.200 -91.000 PHE 664 1.000 -40.091 47.795 157.737 -99.200 -91.000 HIS 671 0.900 -42.198 48.256 147.697 -99.200 -91.000 PHE 672 1.000 -37.658 50.191 153.603 -99.200 -91.000 PHE 675 1.000 -28.082 40.038 151.596 -99.200 -91.000 TRP 694 1.040 -25.287 45.465 152.366 -99.200 -91.000 TRP6 694 1.020 -24.463 43.800 153.836 -99.200 -91.000 PHE 695 1.000 -31.950 49.748 155.456 -99.200 -91.000 PHE 697 1.000 -34.084 52.650 150.601 -99.200 -91.000 TRP 703 1.040 -29.287 44.944 147.194 -99.200 -91.000 TRP6 703 1.020 -30.945 44.227 148.718 -99.200 -91.000 TYR 716 0.840 -25.735 29.069 157.950 -99.200 -91.000 TYR 720 0.840 -41.754 37.341 158.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w0pA1 ALA 25 HA -0.17 -0.06 0.25 -0.75 4.34 3.61 1w0pA1 ALA 25 HB3 -0.15 -0.03 0.03 -0.04 1.41 1.21 1w0pA1 LEU 26 H -0.39 0.12 0.13 -0.55 8.37 7.68 1w0pA1 LEU 26 HA -0.22 0.31 1.10 -0.75 4.35 4.79 1w0pA1 LEU 26 HB2 -0.14 0.03 -0.08 -0.04 1.64 1.41 1w0pA1 LEU 26 HB3 -0.19 -0.05 0.07 -0.04 1.64 1.42 1w0pA1 LEU 26 HG -0.07 -0.03 -0.39 -0.04 1.64 1.11 1w0pA1 LEU 26 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.72 1w0pA1 LEU 26 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1w0pA1 PHE 27 H 0.06 0.76 0.33 -0.55 8.34 8.93 1w0pA1 PHE 27 HA -0.25 0.13 0.85 -0.75 4.62 4.59 1w0pA1 PHE 27 HB2 -0.10 -0.03 0.20 -0.04 3.15 3.17 1w0pA1 PHE 27 HB3 -0.98 0.00 0.03 -0.04 3.06 2.07 1w0pA1 PHE 27 HD2 -0.42 0.10 -0.05 -0.04 7.28 6.87 1w0pA1 PHE 27 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 1w0pA1 PHE 27 HZ -0.05 -0.05 -0.07 -0.04 7.32 7.10 1w0pA1 ASP 28 H 0.14 0.27 0.16 -0.55 8.40 8.43 1w0pA1 ASP 28 HA 0.49 0.16 0.86 -0.75 4.63 5.38 1w0pA1 ASP 28 HB2 0.07 0.16 0.24 -0.04 2.71 3.14 1w0pA1 ASP 28 HB3 0.09 -0.10 -0.21 -0.04 2.70 2.44 1w0pA1 TYR 29 H 0.08 0.60 0.35 -0.55 8.29 8.77 1w0pA1 TYR 29 HA 0.09 0.18 0.75 -0.75 4.56 4.83 1w0pA1 TYR 29 HB2 -0.52 0.07 -0.07 -0.04 3.06 2.49 1w0pA1 TYR 29 HB3 -0.72 -0.08 0.05 -0.04 2.98 2.19 1w0pA1 TYR 29 HD2 -0.37 0.01 -0.15 -0.04 7.15 6.59 1w0pA1 TYR 29 HE2 -0.02 0.04 -0.30 -0.04 6.85 6.53 1w0pA1 ASN 30 H -0.49 0.30 0.06 -0.55 8.53 7.85 1w0pA1 ASN 30 HA -0.38 0.19 0.98 -0.75 4.76 4.79 1w0pA1 ASN 30 HB2 -0.24 -0.01 0.08 -0.04 2.88 2.67 1w0pA1 ASN 30 HB3 -0.20 0.06 0.04 -0.04 2.79 2.65 1w0pA1 ASN 30 HD21 -0.09 0.03 -0.20 -0.04 7.03 6.73 1w0pA1 ASN 30 HD22 -0.15 0.01 -0.09 -0.04 7.74 7.46 1w0pA1 ALA 31 H -0.39 0.60 0.17 -0.55 8.40 8.24 1w0pA1 ALA 31 HA -0.25 -0.01 0.37 -0.75 4.34 3.69 1w0pA1 ALA 31 HB3 0.11 0.01 -0.02 -0.04 1.41 1.47 1w0pA1 THR 32 H 0.08 0.31 0.18 -0.55 8.28 8.30 1w0pA1 THR 32 HA 0.03 0.13 0.62 -0.75 4.39 4.42 1w0pA1 THR 32 HB -0.02 0.16 -0.19 -0.04 4.32 4.23 1w0pA1 THR 32 HG23 0.11 0.05 -0.18 -0.04 1.22 1.16 1w0pA1 GLY 33 H 0.06 0.16 0.12 -0.55 8.43 8.22 1w0pA1 GLY 33 HA2 0.10 0.20 0.63 -0.51 4.01 4.43 1w0pA1 GLY 33 HA3 0.07 0.02 0.28 -0.51 4.01 3.86 1w0pA1 ASP 34 H 0.08 0.03 -0.18 -0.55 8.40 7.79 1w0pA1 ASP 34 HA 0.05 0.03 0.40 -0.75 4.63 4.36 1w0pA1 ASP 34 HB2 0.17 0.04 0.00 -0.04 2.71 2.87 1w0pA1 ASP 34 HB3 0.10 -0.02 -0.01 -0.04 2.70 2.73 1w0pA1 THR 35 H 0.02 0.13 0.22 -0.55 8.28 8.11 1w0pA1 THR 35 HA 0.03 0.12 0.33 -0.75 4.39 4.13 1w0pA1 THR 35 HB -0.02 -0.05 0.12 -0.04 4.32 4.32 1w0pA1 THR 35 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 1w0pA1 GLU 36 H -0.11 0.05 -0.19 -0.55 8.60 7.80 1w0pA1 GLU 36 HA -0.25 0.08 0.39 -0.75 4.29 3.75 1w0pA1 GLU 36 HB2 -0.27 -0.04 0.09 -0.04 2.09 1.82 1w0pA1 GLU 36 HB3 -0.58 -0.02 -0.01 -0.04 1.99 1.35 1w0pA1 GLU 36 HG2 -1.78 0.08 -0.07 -0.04 2.34 0.52 1w0pA1 GLU 36 HG3 -0.47 0.01 0.11 -0.04 2.34 1.94 1w0pA1 PHE 37 H -0.00 0.35 -0.46 -0.55 8.34 7.68 1w0pA1 PHE 37 HA 0.05 0.20 0.78 -0.75 4.62 4.90 1w0pA1 PHE 37 HB2 0.02 -0.05 -0.01 -0.04 3.15 3.07 1w0pA1 PHE 37 HB3 0.04 0.02 0.12 -0.04 3.06 3.19 1w0pA1 PHE 37 HD2 0.03 0.08 -0.05 -0.04 7.28 7.30 1w0pA1 PHE 37 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1w0pA1 PHE 37 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1w0pA1 ASP 38 H 0.09 0.33 -0.16 -0.55 8.40 8.11 1w0pA1 ASP 38 HA 0.19 0.29 0.41 -0.75 4.63 4.77 1w0pA1 ASP 38 HB2 0.17 -0.06 0.13 -0.04 2.71 2.91 1w0pA1 ASP 38 HB3 0.11 0.05 -0.37 -0.04 2.70 2.45 1w0pA1 SER 39 H 0.14 0.31 -0.64 -0.55 8.46 7.72 1w0pA1 SER 39 HA -0.17 0.14 0.49 -0.75 4.49 4.20 1w0pA1 SER 39 HB2 0.14 0.18 -0.14 -0.04 3.95 4.09 1w0pA1 SER 39 HB3 -0.01 -0.06 -0.12 -0.04 3.93 3.70 1w0pA1 PRO 40 HA -0.38 0.15 0.42 -0.51 4.44 4.12 1w0pA1 PRO 40 HB2 -3.35 0.03 -0.10 -0.04 2.28 -1.18 1w0pA1 PRO 40 HB3 -1.56 0.07 -0.03 -0.04 2.02 0.46 1w0pA1 PRO 40 HG2 -2.83 0.05 -0.06 -0.04 2.03 -0.85 1w0pA1 PRO 40 HG3 -2.46 0.06 -0.06 -0.04 2.03 -0.47 1w0pA1 PRO 40 HD2 -2.40 0.10 0.10 -0.04 3.68 1.44 1w0pA1 PRO 40 HD3 -1.72 0.16 0.08 -0.04 3.65 2.13 1w0pA1 ALA 41 H -0.59 0.09 -0.32 -0.55 8.40 7.04 1w0pA1 ALA 41 HA 0.07 0.45 0.44 -0.75 4.34 4.54 1w0pA1 ALA 41 HB3 0.14 -0.01 0.03 -0.04 1.41 1.53 1w0pA1 LYS 42 H -0.02 0.22 -0.41 -0.55 8.42 7.66 1w0pA1 LYS 42 HA 0.07 0.12 0.64 -0.75 4.32 4.40 1w0pA1 LYS 42 HB2 0.11 -0.05 0.01 -0.04 1.87 1.91 1w0pA1 LYS 42 HB3 0.07 0.26 0.26 -0.04 1.79 2.34 1w0pA1 LYS 42 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 1w0pA1 LYS 42 HG3 0.04 -0.14 -0.10 -0.04 1.46 1.21 1w0pA1 LYS 42 HD2 0.04 -0.16 -0.14 -0.04 1.69 1.40 1w0pA1 LYS 42 HD3 -0.04 0.16 -0.06 -0.04 1.68 1.70 1w0pA1 LYS 42 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1w0pA1 LYS 42 HE3 0.05 -0.07 -0.07 -0.04 2.99 2.87 1w0pA1 GLN 43 H 0.15 0.33 -0.56 -0.55 8.47 7.83 1w0pA1 GLN 43 HA 0.23 0.19 0.92 -0.75 4.36 4.95 1w0pA1 GLN 43 HB2 0.42 -0.04 0.17 -0.04 2.15 2.66 1w0pA1 GLN 43 HB3 0.35 0.07 0.31 -0.04 2.02 2.70 1w0pA1 GLN 43 HG2 0.13 0.03 0.03 -0.04 2.40 2.55 1w0pA1 GLN 43 HG3 0.29 0.02 -0.18 -0.04 2.39 2.48 1w0pA1 GLN 43 HE21 -0.21 0.46 0.10 -0.04 6.97 7.28 1w0pA1 GLN 43 HE22 0.19 0.33 0.09 -0.04 7.69 8.26 1w0pA1 GLY 44 H 0.10 0.23 -0.25 -0.55 8.43 7.96 1w0pA1 GLY 44 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.75 1w0pA1 GLY 44 HA3 -0.02 0.11 0.59 -0.51 4.01 4.17 1w0pA1 TRP 45 H 0.29 0.40 -0.14 -0.55 7.97 7.97 1w0pA1 TRP 45 HA 0.02 0.24 0.74 -0.75 4.62 4.86 1w0pA1 TRP 45 HB2 -0.30 -0.14 -0.25 -0.04 3.23 2.49 1w0pA1 TRP 45 HB3 0.16 -0.06 -0.12 -0.04 3.23 3.17 1w0pA1 TRP 45 HD1 0.05 0.07 -0.11 -0.04 7.22 7.19 1w0pA1 TRP 45 HE1 0.22 0.44 -0.34 -0.04 10.20 10.49 1w0pA1 TRP 45 HE3 0.25 -0.04 -0.54 -0.04 7.59 7.21 1w0pA1 TRP 45 HZ2 0.16 -0.01 -0.44 -0.04 7.44 7.10 1w0pA1 TRP 45 HZ3 0.31 0.07 -0.36 -0.04 7.13 7.11 1w0pA1 TRP 45 HH2 0.19 -0.00 -0.24 -0.04 7.19 7.10 1w0pA1 MET 46 H 0.27 0.65 0.34 -0.55 8.47 9.19 1w0pA1 MET 46 HA 0.18 0.12 0.92 -0.75 4.52 4.99 1w0pA1 MET 46 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1w0pA1 MET 46 HB3 -0.01 0.05 0.00 -0.04 2.03 2.03 1w0pA1 MET 46 HG2 -0.03 0.02 -0.06 -0.04 2.63 2.52 1w0pA1 MET 46 HG3 -0.11 0.09 -0.05 -0.04 2.56 2.44 1w0pA1 MET 46 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 1w0pA1 GLN 47 H 0.05 0.13 0.14 -0.55 8.47 8.25 1w0pA1 GLN 47 HA -1.20 0.11 0.53 -0.75 4.36 3.05 1w0pA1 GLN 47 HB2 -0.52 -0.02 0.08 -0.04 2.15 1.65 1w0pA1 GLN 47 HB3 -0.21 0.00 0.14 -0.04 2.02 1.92 1w0pA1 GLN 47 HG2 -0.37 -0.07 -0.20 -0.04 2.40 1.72 1w0pA1 GLN 47 HG3 -0.83 0.01 -0.02 -0.04 2.39 1.51 1w0pA1 GLN 47 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1w0pA1 GLN 47 HE22 -0.14 -0.02 -0.06 -0.04 7.69 7.43 1w0pA1 ASP 48 H -0.62 0.54 0.18 -0.55 8.40 7.95 1w0pA1 ASP 48 HA -0.19 0.15 0.73 -0.75 4.63 4.57 1w0pA1 ASP 48 HB2 -0.15 0.05 -0.27 -0.04 2.71 2.29 1w0pA1 ASP 48 HB3 -0.22 -0.03 -0.06 -0.04 2.70 2.35 1w0pA1 ASN 49 H -0.22 0.14 -0.04 -0.55 8.53 7.87 1w0pA1 ASN 49 HA -0.17 0.15 0.67 -0.75 4.76 4.66 1w0pA1 ASN 49 HB2 -0.14 0.01 -0.07 -0.04 2.88 2.64 1w0pA1 ASN 49 HB3 -0.13 0.21 0.13 -0.04 2.79 2.96 1w0pA1 ASN 49 HD21 -0.31 -0.08 -0.11 -0.04 7.03 6.48 1w0pA1 ASN 49 HD22 -0.16 0.12 -0.08 -0.04 7.74 7.59 1w0pA1 THR 50 H -0.08 0.58 0.32 -0.55 8.28 8.55 1w0pA1 THR 50 HA -0.06 0.18 0.74 -0.75 4.39 4.49 1w0pA1 THR 50 HB -0.04 0.00 0.12 -0.04 4.32 4.35 1w0pA1 THR 50 HG23 -0.06 0.03 -0.25 -0.04 1.22 0.90 1w0pA1 ASN 51 H -0.04 0.10 0.16 -0.55 8.53 8.21 1w0pA1 ASN 51 HA -0.03 0.01 0.41 -0.75 4.76 4.40 1w0pA1 ASN 51 HB2 -0.03 0.02 0.05 -0.04 2.88 2.88 1w0pA1 ASN 51 HB3 -0.02 0.10 0.35 -0.04 2.79 3.18 1w0pA1 ASN 51 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1w0pA1 ASN 51 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 1w0pA1 ASN 52 H -0.02 0.59 0.38 -0.55 8.53 8.93 1w0pA1 ASN 52 HA -0.02 0.09 0.67 -0.75 4.76 4.75 1w0pA1 ASN 52 HB2 -0.02 0.18 0.18 -0.04 2.88 3.18 1w0pA1 ASN 52 HB3 -0.01 -0.06 0.19 -0.04 2.79 2.87 1w0pA1 ASN 52 HD21 -0.01 -0.08 0.06 -0.04 7.03 6.95 1w0pA1 ASN 52 HD22 -0.01 0.08 0.18 -0.04 7.74 7.95 1w0pA1 GLY 53 H -0.04 0.45 -0.21 -0.55 8.43 8.08 1w0pA1 GLY 53 HA2 -0.03 0.15 0.39 -0.51 4.01 4.01 1w0pA1 GLY 53 HA3 -0.06 0.19 0.16 -0.51 4.01 3.79 1w0pA1 SER 54 H -0.02 0.49 0.35 -0.55 8.46 8.73 1w0pA1 SER 54 HA -0.01 0.07 0.56 -0.75 4.49 4.36 1w0pA1 SER 54 HB2 -0.00 0.19 -0.25 -0.04 3.95 3.85 1w0pA1 SER 54 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1w0pA1 GLY 55 H 0.10 0.32 0.27 -0.55 8.43 8.57 1w0pA1 GLY 55 HA2 -0.06 0.23 0.72 -0.51 4.01 4.40 1w0pA1 GLY 55 HA3 0.41 -0.01 0.37 -0.51 4.01 4.27 1w0pA1 VAL 56 H -0.98 0.50 0.34 -0.55 8.24 7.55 1w0pA1 VAL 56 HA -0.62 0.09 0.67 -0.75 4.13 3.52 1w0pA1 VAL 56 HB -0.17 0.07 -0.19 -0.04 2.12 1.79 1w0pA1 VAL 56 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 1w0pA1 VAL 56 HG23 -0.11 0.06 0.08 -0.04 0.95 0.94 1w0pA1 LEU 57 H -0.26 0.17 0.21 -0.55 8.37 7.94 1w0pA1 LEU 57 HA -0.07 0.11 0.76 -0.75 4.35 4.39 1w0pA1 LEU 57 HB2 0.30 0.10 0.18 -0.04 1.64 2.18 1w0pA1 LEU 57 HB3 0.08 -0.04 0.16 -0.04 1.64 1.80 1w0pA1 LEU 57 HG 0.12 0.00 -0.15 -0.04 1.64 1.57 1w0pA1 LEU 57 HD13 0.38 0.03 -0.17 -0.04 0.93 1.12 1w0pA1 LEU 57 HD23 0.16 0.01 -0.08 -0.04 0.89 0.93 1w0pA1 THR 58 H 0.02 0.78 0.46 -0.55 8.28 8.99 1w0pA1 THR 58 HA -0.01 0.20 0.99 -0.75 4.39 4.81 1w0pA1 THR 58 HB -0.05 0.01 -0.08 -0.04 4.32 4.16 1w0pA1 THR 58 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 1w0pA1 ASN 59 H 0.02 0.24 0.13 -0.55 8.53 8.38 1w0pA1 ASN 59 HA 0.04 0.14 0.77 -0.75 4.76 4.96 1w0pA1 ASN 59 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 1w0pA1 ASN 59 HB3 0.03 -0.01 -0.09 -0.04 2.79 2.67 1w0pA1 ASN 59 HD21 0.04 0.00 -0.15 -0.04 7.03 6.88 1w0pA1 ASN 59 HD22 0.03 -0.01 -0.17 -0.04 7.74 7.55 1w0pA1 ALA 60 H 0.04 0.16 -0.11 -0.55 8.40 7.94 1w0pA1 ALA 60 HA 0.04 0.26 0.91 -0.75 4.34 4.79 1w0pA1 ALA 60 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1w0pA1 ASP 61 H 0.03 0.21 0.08 -0.55 8.40 8.18 1w0pA1 ASP 61 HA 0.01 0.20 0.63 -0.75 4.63 4.72 1w0pA1 ASP 61 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1w0pA1 ASP 61 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 1w0pA1 GLY 62 H 0.01 0.35 -0.61 -0.55 8.43 7.64 1w0pA1 GLY 62 HA2 0.01 0.02 0.22 -0.51 4.01 3.74 1w0pA1 GLY 62 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 1w0pA1 MET 63 H -0.01 -0.10 -0.55 -0.55 8.47 7.26 1w0pA1 MET 63 HA -0.02 0.28 0.93 -0.75 4.52 4.95 1w0pA1 MET 63 HB2 -0.08 -0.15 0.02 -0.04 2.15 1.90 1w0pA1 MET 63 HB3 -0.10 0.12 -0.03 -0.04 2.03 1.98 1w0pA1 MET 63 HG2 -0.06 0.07 -0.08 -0.04 2.63 2.53 1w0pA1 MET 63 HG3 -0.04 0.08 -0.32 -0.04 2.56 2.24 1w0pA1 MET 63 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 1w0pA1 PRO 64 HA 0.06 0.25 0.58 -0.51 4.44 4.82 1w0pA1 PRO 64 HB2 0.10 0.02 -0.26 -0.04 2.28 2.10 1w0pA1 PRO 64 HB3 0.06 -0.02 -0.07 -0.04 2.02 1.95 1w0pA1 PRO 64 HG2 0.01 0.25 -0.13 -0.04 2.03 2.12 1w0pA1 PRO 64 HG3 0.03 -0.16 -0.02 -0.04 2.03 1.85 1w0pA1 PRO 64 HD2 -0.01 0.16 0.22 -0.04 3.68 4.01 1w0pA1 PRO 64 HD3 0.01 0.10 -0.02 -0.04 3.65 3.70 1w0pA1 ALA 65 H 0.13 0.52 0.35 -0.55 8.40 8.85 1w0pA1 ALA 65 HA 0.21 0.21 0.61 -0.75 4.34 4.62 1w0pA1 ALA 65 HB3 0.22 -0.02 -0.28 -0.04 1.41 1.30 1w0pA1 TRP 66 H 0.55 0.70 0.31 -0.55 7.97 8.99 1w0pA1 TRP 66 HA 0.21 0.14 0.93 -0.75 4.62 5.16 1w0pA1 TRP 66 HB2 0.27 0.02 0.01 -0.04 3.23 3.49 1w0pA1 TRP 66 HB3 0.34 -0.02 0.14 -0.04 3.23 3.64 1w0pA1 TRP 66 HD1 0.38 -0.04 -0.33 -0.04 7.22 7.18 1w0pA1 TRP 66 HE1 0.47 0.02 -0.17 -0.04 10.20 10.48 1w0pA1 TRP 66 HE3 0.15 0.05 -0.09 -0.04 7.59 7.66 1w0pA1 TRP 66 HZ2 0.35 0.03 -0.21 -0.04 7.44 7.57 1w0pA1 TRP 66 HZ3 0.11 0.19 0.09 -0.04 7.13 7.48 1w0pA1 TRP 66 HH2 0.17 0.05 -0.07 -0.04 7.19 7.30 1w0pA1 LEU 67 H -0.54 0.77 0.37 -0.55 8.37 8.42 1w0pA1 LEU 67 HA 0.11 0.14 0.86 -0.75 4.35 4.70 1w0pA1 LEU 67 HB2 -0.07 -0.04 0.01 -0.04 1.64 1.51 1w0pA1 LEU 67 HB3 -0.24 0.04 0.20 -0.04 1.64 1.60 1w0pA1 LEU 67 HG -0.03 0.01 -0.39 -0.04 1.64 1.19 1w0pA1 LEU 67 HD13 0.03 0.01 -0.21 -0.04 0.93 0.72 1w0pA1 LEU 67 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1w0pA1 VAL 68 H 0.32 0.72 0.43 -0.55 8.24 9.15 1w0pA1 VAL 68 HA 0.25 0.12 0.80 -0.75 4.13 4.54 1w0pA1 VAL 68 HB 0.39 -0.03 0.28 -0.04 2.12 2.72 1w0pA1 VAL 68 HG13 0.11 -0.05 -0.00 -0.04 0.97 0.99 1w0pA1 VAL 68 HG23 0.52 0.00 -0.05 -0.04 0.95 1.39 1w0pA1 GLN 69 H 0.06 0.67 0.29 -0.55 8.47 8.94 1w0pA1 GLN 69 HA 0.03 0.11 0.93 -0.75 4.36 4.67 1w0pA1 GLN 69 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 1w0pA1 GLN 69 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.01 1w0pA1 GLN 69 HG2 -0.02 -0.01 -0.20 -0.04 2.40 2.13 1w0pA1 GLN 69 HG3 -0.04 0.06 -0.32 -0.04 2.39 2.05 1w0pA1 GLN 69 HE21 -0.05 0.01 -0.09 -0.04 6.97 6.80 1w0pA1 GLN 69 HE22 -0.04 -0.01 -0.10 -0.04 7.69 7.49 1w0pA1 GLY 70 H 0.03 0.62 0.24 -0.55 8.43 8.78 1w0pA1 GLY 70 HA2 -0.01 0.15 0.64 -0.51 4.01 4.28 1w0pA1 GLY 70 HA3 0.01 0.03 0.55 -0.51 4.01 4.09 1w0pA1 ILE 71 H -0.00 0.00 -0.43 -0.55 8.25 7.27 1w0pA1 ILE 71 HA -0.00 0.04 0.83 -0.75 4.18 4.29 1w0pA1 ILE 71 HB -0.00 0.00 -0.05 -0.04 1.89 1.80 1w0pA1 ILE 71 HG12 -0.01 0.08 0.05 -0.04 1.49 1.58 1w0pA1 ILE 71 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.10 1w0pA1 ILE 71 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.71 1w0pA1 ILE 71 HD13 -0.00 0.00 -0.19 -0.04 0.88 0.65 1w0pA1 GLY 72 H -0.01 0.16 0.08 -0.55 8.43 8.11 1w0pA1 GLY 72 HA2 -0.01 0.03 0.32 -0.51 4.01 3.83 1w0pA1 GLY 72 HA3 -0.01 0.06 0.49 -0.51 4.01 4.04 1w0pA1 GLY 73 H -0.02 0.26 -0.23 -0.55 8.43 7.90 1w0pA1 GLY 73 HA2 -0.03 -0.07 0.28 -0.51 4.01 3.69 1w0pA1 GLY 73 HA3 -0.03 0.17 0.58 -0.51 4.01 4.22 1w0pA1 ARG 74 H -0.05 -0.01 0.14 -0.55 8.46 7.99 1w0pA1 ARG 74 HA -0.04 0.31 0.59 -0.75 4.34 4.45 1w0pA1 ARG 74 HB2 -0.04 -0.15 -0.19 -0.04 1.90 1.48 1w0pA1 ARG 74 HB3 -0.07 -0.07 -0.00 -0.04 1.80 1.62 1w0pA1 ARG 74 HG2 -0.10 0.09 -0.16 -0.04 1.67 1.46 1w0pA1 ARG 74 HG3 -0.04 0.04 0.10 -0.04 1.67 1.73 1w0pA1 ARG 74 HD2 -0.04 0.00 -0.16 -0.04 3.22 2.99 1w0pA1 ARG 74 HD3 -0.03 -0.11 -0.19 -0.04 3.22 2.84 1w0pA1 ALA 75 H -0.06 0.59 0.23 -0.55 8.40 8.60 1w0pA1 ALA 75 HA -0.19 0.07 0.64 -0.75 4.34 4.10 1w0pA1 ALA 75 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.29 1w0pA1 GLN 76 H -0.40 0.27 -0.07 -0.55 8.47 7.73 1w0pA1 GLN 76 HA -0.41 0.14 0.76 -0.75 4.36 4.11 1w0pA1 GLN 76 HB2 -0.19 0.08 -0.09 -0.04 2.15 1.91 1w0pA1 GLN 76 HB3 -0.12 -0.02 -0.52 -0.04 2.02 1.32 1w0pA1 GLN 76 HG2 -0.19 0.25 -0.09 -0.04 2.40 2.32 1w0pA1 GLN 76 HG3 -0.21 -0.02 -0.38 -0.04 2.39 1.73 1w0pA1 GLN 76 HE21 -0.01 -0.04 -0.16 -0.04 6.97 6.72 1w0pA1 GLN 76 HE22 -0.08 0.01 -0.17 -0.04 7.69 7.41 1w0pA1 TRP 77 H -0.61 0.64 0.34 -0.55 7.97 7.79 1w0pA1 TRP 77 HA -0.35 0.25 0.89 -0.75 4.62 4.65 1w0pA1 TRP 77 HB2 -2.43 0.00 0.04 -0.04 3.23 0.79 1w0pA1 TRP 77 HB3 -0.54 0.01 -0.11 -0.04 3.23 2.55 1w0pA1 TRP 77 HD1 -2.17 0.04 -0.18 -0.04 7.22 4.87 1w0pA1 TRP 77 HE1 -0.46 -0.01 -0.19 -0.04 10.20 9.50 1w0pA1 TRP 77 HE3 -0.14 0.05 -0.68 -0.04 7.59 6.78 1w0pA1 TRP 77 HZ2 -0.48 0.02 -0.11 -0.04 7.44 6.82 1w0pA1 TRP 77 HZ3 -0.14 0.07 -0.22 -0.04 7.13 6.80 1w0pA1 TRP 77 HH2 -0.23 0.01 -0.06 -0.04 7.19 6.87 1w0pA1 THR 78 H 0.23 0.53 0.30 -0.55 8.28 8.79 1w0pA1 THR 78 HA 0.28 0.45 1.18 -0.75 4.39 5.55 1w0pA1 THR 78 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 1w0pA1 THR 78 HG23 -0.05 -0.00 -0.32 -0.04 1.22 0.80 1w0pA1 TYR 79 H 0.14 0.49 0.30 -0.55 8.29 8.67 1w0pA1 TYR 79 HA -0.25 0.16 0.89 -0.75 4.56 4.60 1w0pA1 TYR 79 HB2 -1.25 -0.01 -0.18 -0.04 3.06 1.59 1w0pA1 TYR 79 HB3 -0.51 -0.09 0.08 -0.04 2.98 2.42 1w0pA1 TYR 79 HD2 -1.31 -0.00 -0.26 -0.04 7.15 5.53 1w0pA1 TYR 79 HE2 -0.29 0.03 0.03 -0.04 6.85 6.59 1w0pA1 SER 80 H -0.28 0.19 0.17 -0.55 8.46 7.99 1w0pA1 SER 80 HA -0.02 0.14 0.87 -0.75 4.49 4.72 1w0pA1 SER 80 HB2 -0.10 -0.01 0.10 -0.04 3.95 3.89 1w0pA1 SER 80 HB3 -0.03 0.06 0.05 -0.04 3.93 3.97 1w0pA1 LEU 81 H 0.04 0.23 0.20 -0.55 8.37 8.28 1w0pA1 LEU 81 HA -0.14 0.19 0.90 -0.75 4.35 4.54 1w0pA1 LEU 81 HB2 -0.94 0.01 0.01 -0.04 1.64 0.68 1w0pA1 LEU 81 HB3 -0.44 -0.08 0.03 -0.04 1.64 1.11 1w0pA1 LEU 81 HG -0.45 0.00 -0.27 -0.04 1.64 0.88 1w0pA1 LEU 81 HD13 -0.55 0.01 -0.15 -0.04 0.93 0.20 1w0pA1 LEU 81 HD23 -0.99 0.04 -0.09 -0.04 0.89 -0.19 1w0pA1 SER 82 H -0.03 0.13 0.16 -0.55 8.46 8.17 1w0pA1 SER 82 HA 0.05 0.19 0.52 -0.75 4.49 4.49 1w0pA1 SER 82 HB2 0.04 -0.01 0.19 -0.04 3.95 4.13 1w0pA1 SER 82 HB3 0.03 0.15 0.15 -0.04 3.93 4.22 1w0pA1 THR 83 H 0.07 0.21 0.20 -0.55 8.28 8.21 1w0pA1 THR 83 HA 0.15 0.13 0.43 -0.75 4.39 4.34 1w0pA1 THR 83 HB 0.06 -0.01 0.10 -0.04 4.32 4.42 1w0pA1 THR 83 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1w0pA1 ASN 84 H 0.07 0.04 -0.20 -0.55 8.53 7.89 1w0pA1 ASN 84 HA 0.08 0.14 0.43 -0.75 4.76 4.66 1w0pA1 ASN 84 HB2 0.06 -0.05 0.05 -0.04 2.88 2.89 1w0pA1 ASN 84 HB3 0.07 0.10 -0.03 -0.04 2.79 2.89 1w0pA1 ASN 84 HD21 0.04 0.02 0.00 -0.04 7.03 7.06 1w0pA1 ASN 84 HD22 0.05 0.05 0.00 -0.04 7.74 7.80 1w0pA1 GLN 85 H 0.05 0.05 -0.25 -0.55 8.47 7.77 1w0pA1 GLN 85 HA 0.08 0.16 0.48 -0.75 4.36 4.33 1w0pA1 GLN 85 HB2 -0.12 -0.02 0.10 -0.04 2.15 2.08 1w0pA1 GLN 85 HB3 -0.04 0.10 0.00 -0.04 2.02 2.05 1w0pA1 GLN 85 HG2 0.11 0.13 0.01 -0.04 2.40 2.61 1w0pA1 GLN 85 HG3 0.05 -0.14 0.05 -0.04 2.39 2.31 1w0pA1 GLN 85 HE21 0.32 0.06 0.02 -0.04 6.97 7.33 1w0pA1 GLN 85 HE22 0.24 0.06 0.01 -0.04 7.69 7.96 1w0pA1 HIS 86 H 0.08 0.45 -0.18 -0.55 8.41 8.21 1w0pA1 HIS 86 HA 0.18 0.07 0.37 -0.75 4.63 4.49 1w0pA1 HIS 86 HB2 0.06 0.10 0.11 -0.04 3.26 3.49 1w0pA1 HIS 86 HB3 0.08 -0.03 -0.01 -0.04 3.20 3.19 1w0pA1 HIS 86 HD2 0.01 0.12 -0.27 -0.04 6.97 6.79 1w0pA1 HIS 86 HE1 -0.00 0.08 -0.06 -0.04 7.75 7.73 1w0pA1 ALA 87 H 0.17 0.35 -0.31 -0.55 8.40 8.06 1w0pA1 ALA 87 HA 0.14 0.03 0.39 -0.75 4.34 4.14 1w0pA1 ALA 87 HB3 0.11 0.04 0.10 -0.04 1.41 1.61 1w0pA1 GLN 88 H 0.16 0.30 -0.34 -0.55 8.47 8.05 1w0pA1 GLN 88 HA 0.28 0.03 0.46 -0.75 4.36 4.37 1w0pA1 GLN 88 HB2 0.17 -0.01 0.12 -0.04 2.15 2.38 1w0pA1 GLN 88 HB3 0.17 0.07 0.13 -0.04 2.02 2.35 1w0pA1 GLN 88 HG2 0.29 0.16 -0.11 -0.04 2.40 2.71 1w0pA1 GLN 88 HG3 0.27 -0.06 0.01 -0.04 2.39 2.57 1w0pA1 GLN 88 HE21 0.02 -0.08 -0.29 -0.04 6.97 6.57 1w0pA1 GLN 88 HE22 0.03 0.46 -0.30 -0.04 7.69 7.84 1w0pA1 ALA 89 H 0.21 0.47 -0.12 -0.55 8.40 8.42 1w0pA1 ALA 89 HA 0.34 0.20 0.42 -0.75 4.34 4.56 1w0pA1 ALA 89 HB3 0.24 -0.01 0.02 -0.04 1.41 1.62 1w0pA1 SER 90 H 0.28 0.47 -0.18 -0.55 8.46 8.48 1w0pA1 SER 90 HA 0.44 0.03 0.34 -0.75 4.49 4.54 1w0pA1 SER 90 HB2 0.18 0.07 0.09 -0.04 3.95 4.24 1w0pA1 SER 90 HB3 0.19 -0.02 -0.03 -0.04 3.93 4.03 1w0pA1 SER 91 H 0.15 0.33 -0.31 -0.55 8.46 8.08 1w0pA1 SER 91 HA -0.08 0.05 0.57 -0.75 4.49 4.28 1w0pA1 SER 91 HB2 -0.09 0.06 0.18 -0.04 3.95 4.07 1w0pA1 SER 91 HB3 -0.55 -0.07 0.05 -0.04 3.93 3.32 1w0pA1 PHE 92 H 0.24 0.60 -0.00 -0.55 8.34 8.62 1w0pA1 PHE 92 HA 0.07 0.12 1.04 -0.75 4.62 5.10 1w0pA1 PHE 92 HB2 0.10 0.28 -0.03 -0.04 3.15 3.46 1w0pA1 PHE 92 HB3 0.06 -0.12 -0.08 -0.04 3.06 2.88 1w0pA1 PHE 92 HD2 0.06 0.06 0.02 -0.04 7.28 7.38 1w0pA1 PHE 92 HE2 0.04 -0.06 -0.05 -0.04 7.38 7.27 1w0pA1 PHE 92 HZ 0.03 -0.14 -0.02 -0.04 7.32 7.15 1w0pA1 GLY 93 H 0.36 0.45 -0.01 -0.55 8.43 8.69 1w0pA1 GLY 93 HA2 0.38 -0.02 0.33 -0.51 4.01 4.19 1w0pA1 GLY 93 HA3 0.10 0.21 0.85 -0.51 4.01 4.67 1w0pA1 TRP 94 H -0.14 0.39 0.40 -0.55 7.97 8.07 1w0pA1 TRP 94 HA -0.07 0.20 0.85 -0.75 4.62 4.84 1w0pA1 TRP 94 HB2 -0.56 -0.02 0.14 -0.04 3.23 2.75 1w0pA1 TRP 94 HB3 -0.12 0.02 0.01 -0.04 3.23 3.10 1w0pA1 TRP 94 HD1 0.23 0.13 -0.30 -0.04 7.22 7.24 1w0pA1 TRP 94 HE1 -0.57 0.01 -0.18 -0.04 10.20 9.43 1w0pA1 TRP 94 HE3 0.10 0.03 -0.38 -0.04 7.59 7.29 1w0pA1 TRP 94 HZ2 0.03 -0.00 -0.10 -0.04 7.44 7.33 1w0pA1 TRP 94 HZ3 0.37 -0.01 -0.09 -0.04 7.13 7.35 1w0pA1 TRP 94 HH2 0.33 0.00 -0.04 -0.04 7.19 7.44 1w0pA1 ARG 95 H 0.03 0.53 0.41 -0.55 8.46 8.87 1w0pA1 ARG 95 HA 0.17 0.25 1.03 -0.75 4.34 5.04 1w0pA1 ARG 95 HB2 0.03 0.07 -0.07 -0.04 1.90 1.88 1w0pA1 ARG 95 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 1w0pA1 ARG 95 HG2 0.09 -0.03 -0.24 -0.04 1.67 1.45 1w0pA1 ARG 95 HG3 0.06 0.01 0.02 -0.04 1.67 1.71 1w0pA1 ARG 95 HD2 0.00 0.06 -0.03 -0.04 3.22 3.20 1w0pA1 ARG 95 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1w0pA1 MET 96 H 0.38 0.63 0.42 -0.55 8.47 9.35 1w0pA1 MET 96 HA 0.31 0.37 1.23 -0.75 4.52 5.68 1w0pA1 MET 96 HB2 0.73 -0.03 -0.04 -0.04 2.15 2.77 1w0pA1 MET 96 HB3 0.58 -0.04 0.16 -0.04 2.03 2.69 1w0pA1 MET 96 HG2 0.35 -0.04 -0.23 -0.04 2.63 2.67 1w0pA1 MET 96 HG3 0.41 0.06 -0.04 -0.04 2.56 2.95 1w0pA1 MET 96 HE3 0.26 0.03 -0.13 -0.04 2.10 2.22 1w0pA1 THR 97 H 0.19 0.72 0.41 -0.55 8.28 9.05 1w0pA1 THR 97 HA 0.18 0.34 1.21 -0.75 4.39 5.36 1w0pA1 THR 97 HB 0.08 -0.05 0.10 -0.04 4.32 4.41 1w0pA1 THR 97 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.13 1w0pA1 THR 98 H 0.23 0.66 0.42 -0.55 8.28 9.04 1w0pA1 THR 98 HA 0.12 0.29 1.13 -0.75 4.39 5.18 1w0pA1 THR 98 HB 0.27 -0.04 0.11 -0.04 4.32 4.63 1w0pA1 THR 98 HG23 0.22 -0.01 -0.13 -0.04 1.22 1.27 1w0pA1 GLU 99 H 0.11 0.65 0.35 -0.55 8.60 9.17 1w0pA1 GLU 99 HA 0.20 0.34 1.10 -0.75 4.29 5.18 1w0pA1 GLU 99 HB2 0.05 -0.13 0.29 -0.04 2.09 2.25 1w0pA1 GLU 99 HB3 0.06 0.02 0.08 -0.04 1.99 2.10 1w0pA1 GLU 99 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 1w0pA1 GLU 99 HG3 0.04 -0.02 -0.18 -0.04 2.34 2.14 1w0pA1 MET 100 H 0.36 0.57 0.34 -0.55 8.47 9.19 1w0pA1 MET 100 HA 0.21 0.15 0.97 -0.75 4.52 5.10 1w0pA1 MET 100 HB2 -0.54 0.07 -0.00 -0.04 2.15 1.64 1w0pA1 MET 100 HB3 -0.44 -0.06 -0.20 -0.04 2.03 1.30 1w0pA1 MET 100 HG2 0.00 -0.03 -0.15 -0.04 2.63 2.41 1w0pA1 MET 100 HG3 0.04 0.03 -0.34 -0.04 2.56 2.24 1w0pA1 MET 100 HE3 -0.53 0.01 -0.13 -0.04 2.10 1.40 1w0pA1 LYS 101 H -0.23 0.58 0.33 -0.55 8.42 8.55 1w0pA1 LYS 101 HA -0.12 0.34 0.70 -0.75 4.32 4.48 1w0pA1 LYS 101 HB2 -1.35 -0.07 -0.33 -0.04 1.87 0.08 1w0pA1 LYS 101 HB3 -0.81 -0.10 0.03 -0.04 1.79 0.87 1w0pA1 LYS 101 HG2 -0.20 -0.07 -0.53 -0.04 1.46 0.62 1w0pA1 LYS 101 HG3 -0.22 0.13 -0.65 -0.04 1.46 0.68 1w0pA1 LYS 101 HD2 -0.14 0.25 0.01 -0.04 1.69 1.76 1w0pA1 LYS 101 HD3 -0.40 -0.16 -0.07 -0.04 1.68 1.00 1w0pA1 LYS 101 HE2 -0.42 -0.07 -0.10 -0.04 2.99 2.36 1w0pA1 LYS 101 HE3 -0.14 -0.04 -0.14 -0.04 2.99 2.63 1w0pA1 VAL 102 H 0.02 0.34 0.09 -0.55 8.24 8.14 1w0pA1 VAL 102 HA -0.03 0.06 0.94 -0.75 4.13 4.34 1w0pA1 VAL 102 HB 0.05 0.13 0.09 -0.04 2.12 2.35 1w0pA1 VAL 102 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1w0pA1 VAL 102 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1w0pA1 LEU 103 H -0.01 0.45 0.31 -0.55 8.37 8.58 1w0pA1 LEU 103 HA -0.02 0.17 0.70 -0.75 4.35 4.45 1w0pA1 LEU 103 HB2 0.00 0.00 -0.02 -0.04 1.64 1.58 1w0pA1 LEU 103 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 1w0pA1 LEU 103 HG -0.03 -0.05 -0.16 -0.04 1.64 1.36 1w0pA1 LEU 103 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 1w0pA1 LEU 103 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 1w0pA1 SER 104 H 0.01 0.41 0.25 -0.55 8.46 8.58 1w0pA1 SER 104 HA 0.01 0.12 0.41 -0.75 4.49 4.27 1w0pA1 SER 104 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 1w0pA1 SER 104 HB3 0.00 0.21 -0.20 -0.04 3.93 3.89 1w0pA1 GLY 105 H 0.00 0.12 0.13 -0.55 8.43 8.14 1w0pA1 GLY 105 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 1w0pA1 GLY 105 HA3 0.01 0.25 0.52 -0.51 4.01 4.28 1w0pA1 GLY 106 H 0.00 0.60 0.26 -0.55 8.43 8.75 1w0pA1 GLY 106 HA2 -0.01 0.14 0.88 -0.51 4.01 4.51 1w0pA1 GLY 106 HA3 -0.01 -0.06 0.31 -0.51 4.01 3.75 1w0pA1 MET 107 H -0.02 0.12 0.03 -0.55 8.47 8.05 1w0pA1 MET 107 HA -0.02 0.01 0.21 -0.75 4.52 3.98 1w0pA1 MET 107 HB2 0.00 0.18 -0.31 -0.04 2.15 1.98 1w0pA1 MET 107 HB3 0.01 -0.06 0.04 -0.04 2.03 1.98 1w0pA1 MET 107 HG2 -0.02 -0.05 -0.12 -0.04 2.63 2.40 1w0pA1 MET 107 HG3 -0.01 -0.06 -0.10 -0.04 2.56 2.34 1w0pA1 MET 107 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 1w0pA1 ILE 108 H 0.01 0.56 -0.09 -0.55 8.25 8.17 1w0pA1 ILE 108 HA 0.11 0.17 0.66 -0.75 4.18 4.36 1w0pA1 ILE 108 HB 0.00 -0.03 0.11 -0.04 1.89 1.94 1w0pA1 ILE 108 HG12 0.02 0.03 -0.25 -0.04 1.49 1.25 1w0pA1 ILE 108 HG13 0.02 -0.05 -0.19 -0.04 1.21 0.96 1w0pA1 ILE 108 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.80 1w0pA1 ILE 108 HD13 0.09 -0.00 -0.30 -0.04 0.88 0.63 1w0pA1 THR 109 H 0.15 0.48 0.24 -0.55 8.28 8.60 1w0pA1 THR 109 HA 0.13 0.26 0.97 -0.75 4.39 4.99 1w0pA1 THR 109 HB 0.18 0.03 -0.11 -0.04 4.32 4.37 1w0pA1 THR 109 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 1w0pA1 ASN 110 H 0.26 0.31 0.12 -0.55 8.53 8.67 1w0pA1 ASN 110 HA 0.33 0.31 1.05 -0.75 4.76 5.70 1w0pA1 ASN 110 HB2 0.29 -0.00 0.16 -0.04 2.88 3.29 1w0pA1 ASN 110 HB3 0.32 0.03 0.07 -0.04 2.79 3.17 1w0pA1 ASN 110 HD21 0.20 -0.03 -0.13 -0.04 7.03 7.03 1w0pA1 ASN 110 HD22 0.11 0.03 -0.05 -0.04 7.74 7.79 1w0pA1 TYR 111 H 0.06 0.60 0.30 -0.55 8.29 8.70 1w0pA1 TYR 111 HA 0.26 0.13 0.71 -0.75 4.56 4.90 1w0pA1 TYR 111 HB2 0.14 0.09 0.17 -0.04 3.06 3.42 1w0pA1 TYR 111 HB3 0.16 0.08 -0.18 -0.04 2.98 3.00 1w0pA1 TYR 111 HD2 0.05 -0.03 -0.53 -0.04 7.15 6.61 1w0pA1 TYR 111 HE2 0.01 -0.01 -0.22 -0.04 6.85 6.59 1w0pA1 TYR 112 H 0.26 0.31 0.21 -0.55 8.29 8.52 1w0pA1 TYR 112 HA -0.37 0.19 0.99 -0.75 4.56 4.61 1w0pA1 TYR 112 HB2 -0.71 0.01 -0.08 -0.04 3.06 2.24 1w0pA1 TYR 112 HB3 -0.78 -0.01 0.05 -0.04 2.98 2.20 1w0pA1 TYR 112 HD2 -1.16 -0.02 -0.16 -0.04 7.15 5.78 1w0pA1 TYR 112 HE2 -0.29 -0.01 -0.18 -0.04 6.85 6.32 1w0pA1 ALA 113 H -0.35 0.48 0.18 -0.55 8.40 8.16 1w0pA1 ALA 113 HA -0.35 0.26 1.02 -0.75 4.34 4.51 1w0pA1 ALA 113 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.15 1w0pA1 ASN 114 H -0.35 0.50 0.30 -0.55 8.53 8.44 1w0pA1 ASN 114 HA -0.48 0.11 0.86 -0.75 4.76 4.49 1w0pA1 ASN 114 HB2 -0.15 -0.08 0.12 -0.04 2.88 2.73 1w0pA1 ASN 114 HB3 -0.12 0.04 -0.02 -0.04 2.79 2.64 1w0pA1 ASN 114 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 1w0pA1 ASN 114 HD22 0.05 0.04 -0.07 -0.04 7.74 7.72 1w0pA1 GLY 115 H -0.35 0.08 0.09 -0.55 8.43 7.70 1w0pA1 GLY 115 HA2 -0.15 0.24 0.27 -0.51 4.01 3.86 1w0pA1 GLY 115 HA3 -0.15 -0.05 0.40 -0.51 4.01 3.70 1w0pA1 THR 116 H -0.11 0.43 -0.47 -0.55 8.28 7.58 1w0pA1 THR 116 HA -0.04 0.06 0.60 -0.75 4.39 4.25 1w0pA1 THR 116 HB -0.02 -0.07 -0.12 -0.04 4.32 4.07 1w0pA1 THR 116 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1w0pA1 GLN 117 H -0.08 0.06 0.17 -0.55 8.47 8.08 1w0pA1 GLN 117 HA -0.02 0.15 0.83 -0.75 4.36 4.57 1w0pA1 GLN 117 HB2 0.03 0.01 -0.04 -0.04 2.15 2.11 1w0pA1 GLN 117 HB3 0.01 0.03 -0.30 -0.04 2.02 1.73 1w0pA1 GLN 117 HG2 -0.01 -0.15 -0.10 -0.04 2.40 2.10 1w0pA1 GLN 117 HG3 0.01 0.01 -0.23 -0.04 2.39 2.15 1w0pA1 GLN 117 HE21 0.10 0.06 -0.08 -0.04 6.97 7.01 1w0pA1 GLN 117 HE22 0.09 -0.03 -0.11 -0.04 7.69 7.60 1w0pA1 ARG 118 H 0.02 0.57 0.33 -0.55 8.46 8.83 1w0pA1 ARG 118 HA -0.02 0.17 0.68 -0.75 4.34 4.41 1w0pA1 ARG 118 HB2 0.12 0.07 -0.05 -0.04 1.90 2.00 1w0pA1 ARG 118 HB3 -0.01 0.01 -0.21 -0.04 1.80 1.56 1w0pA1 ARG 118 HG2 -0.01 0.08 -0.21 -0.04 1.67 1.49 1w0pA1 ARG 118 HG3 0.00 -0.06 -0.37 -0.04 1.67 1.21 1w0pA1 ARG 118 HD2 -0.16 0.01 -0.25 -0.04 3.22 2.78 1w0pA1 ARG 118 HD3 0.03 -0.05 -0.20 -0.04 3.22 2.96 1w0pA1 VAL 119 H 0.23 0.36 0.16 -0.55 8.24 8.44 1w0pA1 VAL 119 HA 0.19 0.18 0.76 -0.75 4.13 4.50 1w0pA1 VAL 119 HB 0.57 -0.03 0.14 -0.04 2.12 2.76 1w0pA1 VAL 119 HG13 0.33 0.01 -0.20 -0.04 0.97 1.06 1w0pA1 VAL 119 HG23 0.32 0.02 -0.21 -0.04 0.95 1.04 1w0pA1 LEU 120 H 0.11 0.22 -0.00 -0.55 8.37 8.16 1w0pA1 LEU 120 HA 0.09 0.34 1.16 -0.75 4.35 5.19 1w0pA1 LEU 120 HB2 -0.28 0.00 -0.21 -0.04 1.64 1.11 1w0pA1 LEU 120 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.53 1w0pA1 LEU 120 HG -0.16 -0.07 -0.38 -0.04 1.64 0.99 1w0pA1 LEU 120 HD13 -0.57 0.05 -0.18 -0.04 0.93 0.19 1w0pA1 LEU 120 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 1w0pA1 PRO 121 HA -0.48 0.22 0.76 -0.51 4.44 4.43 1w0pA1 PRO 121 HB2 -0.07 -0.01 0.03 -0.04 2.28 2.19 1w0pA1 PRO 121 HB3 -0.66 0.01 0.03 -0.04 2.02 1.36 1w0pA1 PRO 121 HG2 0.43 0.06 0.04 -0.04 2.03 2.52 1w0pA1 PRO 121 HG3 0.36 0.00 -0.11 -0.04 2.03 2.25 1w0pA1 PRO 121 HD2 0.24 0.18 0.25 -0.04 3.68 4.31 1w0pA1 PRO 121 HD3 0.30 0.31 0.03 -0.04 3.65 4.24 1w0pA1 ILE 122 H -0.40 0.73 0.33 -0.55 8.25 8.35 1w0pA1 ILE 122 HA -0.09 0.22 0.88 -0.75 4.18 4.43 1w0pA1 ILE 122 HB -0.15 -0.07 0.08 -0.04 1.89 1.71 1w0pA1 ILE 122 HG12 -0.11 0.04 -0.24 -0.04 1.49 1.14 1w0pA1 ILE 122 HG13 -0.14 0.06 -0.45 -0.04 1.21 0.64 1w0pA1 ILE 122 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.64 1w0pA1 ILE 122 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 1w0pA1 ILE 123 H -0.06 0.62 0.22 -0.55 8.25 8.48 1w0pA1 ILE 123 HA -0.11 0.31 1.04 -0.75 4.18 4.67 1w0pA1 ILE 123 HB -0.08 0.02 0.13 -0.04 1.89 1.92 1w0pA1 ILE 123 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.34 1w0pA1 ILE 123 HG13 -0.11 -0.04 -0.16 -0.04 1.21 0.86 1w0pA1 ILE 123 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 1w0pA1 ILE 123 HD13 -0.37 -0.01 -0.06 -0.04 0.88 0.41 1w0pA1 SER 124 H -0.04 0.65 0.43 -0.55 8.46 8.95 1w0pA1 SER 124 HA -0.01 0.14 0.58 -0.75 4.49 4.44 1w0pA1 SER 124 HB2 -0.02 0.11 0.16 -0.04 3.95 4.17 1w0pA1 SER 124 HB3 -0.03 -0.14 -0.18 -0.04 3.93 3.54 1w0pA1 LEU 125 H -0.01 0.65 0.27 -0.55 8.37 8.73 1w0pA1 LEU 125 HA -0.00 0.36 0.84 -0.75 4.35 4.80 1w0pA1 LEU 125 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 1w0pA1 LEU 125 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 1w0pA1 LEU 125 HG 0.01 -0.07 -0.27 -0.04 1.64 1.28 1w0pA1 LEU 125 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.63 1w0pA1 LEU 125 HD23 0.03 0.09 -0.25 -0.04 0.89 0.72 1w0pA1 ASP 126 H -0.01 0.47 0.17 -0.55 8.40 8.49 1w0pA1 ASP 126 HA -0.01 0.20 0.58 -0.75 4.63 4.64 1w0pA1 ASP 126 HB2 -0.01 -0.08 0.17 -0.04 2.71 2.75 1w0pA1 ASP 126 HB3 -0.02 0.10 0.03 -0.04 2.70 2.78 1w0pA1 SER 127 H -0.01 0.16 0.14 -0.55 8.46 8.21 1w0pA1 SER 127 HA -0.00 0.15 0.37 -0.75 4.49 4.25 1w0pA1 SER 127 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 1w0pA1 SER 127 HB3 -0.01 0.02 0.13 -0.04 3.93 4.04 1w0pA1 SER 128 H -0.00 -0.05 -0.40 -0.55 8.46 7.46 1w0pA1 SER 128 HA 0.00 0.24 0.75 -0.75 4.49 4.73 1w0pA1 SER 128 HB2 -0.00 -0.08 0.01 -0.04 3.95 3.84 1w0pA1 SER 128 HB3 0.00 0.04 0.11 -0.04 3.93 4.03 1w0pA1 GLY 129 H 0.00 0.46 -0.30 -0.55 8.43 8.05 1w0pA1 GLY 129 HA2 0.01 0.10 0.22 -0.51 4.01 3.83 1w0pA1 GLY 129 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 1w0pA1 ASN 130 H 0.00 -0.11 -0.12 -0.55 8.53 7.75 1w0pA1 ASN 130 HA 0.01 0.14 0.66 -0.75 4.76 4.82 1w0pA1 ASN 130 HB2 -0.01 -0.13 0.02 -0.04 2.88 2.72 1w0pA1 ASN 130 HB3 -0.01 0.17 0.05 -0.04 2.79 2.96 1w0pA1 ASN 130 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 1w0pA1 ASN 130 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1w0pA1 LEU 131 H -0.00 0.52 0.38 -0.55 8.37 8.72 1w0pA1 LEU 131 HA 0.00 0.25 0.81 -0.75 4.35 4.65 1w0pA1 LEU 131 HB2 0.06 0.19 0.24 -0.04 1.64 2.08 1w0pA1 LEU 131 HB3 -0.04 -0.19 0.29 -0.04 1.64 1.67 1w0pA1 LEU 131 HG 0.00 -0.06 -0.11 -0.04 1.64 1.42 1w0pA1 LEU 131 HD13 0.10 0.06 0.04 -0.04 0.93 1.09 1w0pA1 LEU 131 HD23 0.18 0.03 -0.01 -0.04 0.89 1.05 1w0pA1 VAL 132 H -0.03 0.81 0.50 -0.55 8.24 8.96 1w0pA1 VAL 132 HA -0.08 0.13 1.17 -0.75 4.13 4.59 1w0pA1 VAL 132 HB -0.06 0.02 -0.02 -0.04 2.12 2.03 1w0pA1 VAL 132 HG13 -0.04 -0.01 -0.34 -0.04 0.97 0.55 1w0pA1 VAL 132 HG23 -0.05 0.02 -0.22 -0.04 0.95 0.65 1w0pA1 VAL 133 H -0.10 0.55 0.38 -0.55 8.24 8.52 1w0pA1 VAL 133 HA -0.22 0.34 1.08 -0.75 4.13 4.58 1w0pA1 VAL 133 HB -0.13 -0.02 -0.11 -0.04 2.12 1.82 1w0pA1 VAL 133 HG13 -0.10 0.02 -0.03 -0.04 0.97 0.82 1w0pA1 VAL 133 HG23 -0.99 0.01 -0.14 -0.04 0.95 -0.21 1w0pA1 GLU 134 H -0.39 0.53 0.38 -0.55 8.60 8.58 1w0pA1 GLU 134 HA -0.16 0.19 0.83 -0.75 4.29 4.40 1w0pA1 GLU 134 HB2 -0.15 -0.05 0.04 -0.04 2.09 1.88 1w0pA1 GLU 134 HB3 -0.08 0.10 0.08 -0.04 1.99 2.04 1w0pA1 GLU 134 HG2 -0.07 0.16 0.01 -0.04 2.34 2.41 1w0pA1 GLU 134 HG3 -0.11 -0.10 -0.32 -0.04 2.34 1.76 1w0pA1 PHE 135 H 0.07 0.33 0.10 -0.55 8.34 8.29 1w0pA1 PHE 135 HA -0.07 0.26 1.06 -0.75 4.62 5.11 1w0pA1 PHE 135 HB2 -0.04 -0.02 -0.02 -0.04 3.15 3.03 1w0pA1 PHE 135 HB3 -0.03 0.10 -0.09 -0.04 3.06 3.00 1w0pA1 PHE 135 HD2 -0.08 0.02 -0.22 -0.04 7.28 6.96 1w0pA1 PHE 135 HE2 -0.28 0.01 -0.17 -0.04 7.38 6.90 1w0pA1 PHE 135 HZ -0.60 -0.03 -0.13 -0.04 7.32 6.51 1w0pA1 GLU 136 H 0.04 0.53 0.22 -0.55 8.60 8.84 1w0pA1 GLU 136 HA 0.01 -0.02 0.47 -0.75 4.29 3.99 1w0pA1 GLU 136 HB2 -0.04 0.02 0.12 -0.04 2.09 2.14 1w0pA1 GLU 136 HB3 0.01 -0.04 0.15 -0.04 1.99 2.08 1w0pA1 GLU 136 HG2 0.00 0.04 -0.15 -0.04 2.34 2.19 1w0pA1 GLU 136 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1w0pA1 GLY 137 H 0.02 0.10 0.21 -0.55 8.43 8.21 1w0pA1 GLY 137 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 1w0pA1 GLY 137 HA3 0.03 0.24 0.74 -0.51 4.01 4.52 1w0pA1 GLN 138 H 0.06 0.58 -0.04 -0.55 8.47 8.52 1w0pA1 GLN 138 HA 0.02 0.13 0.96 -0.75 4.36 4.72 1w0pA1 GLN 138 HB2 0.12 -0.02 0.01 -0.04 2.15 2.22 1w0pA1 GLN 138 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 1w0pA1 GLN 138 HG2 0.00 0.05 -0.09 -0.04 2.40 2.32 1w0pA1 GLN 138 HG3 0.03 0.01 -0.38 -0.04 2.39 2.01 1w0pA1 GLN 138 HE21 -0.16 0.03 -0.07 -0.04 6.97 6.73 1w0pA1 GLN 138 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.60 1w0pA1 THR 139 H 0.02 0.12 0.17 -0.55 8.28 8.04 1w0pA1 THR 139 HA 0.01 0.13 0.76 -0.75 4.39 4.54 1w0pA1 THR 139 HB 0.01 0.01 0.07 -0.04 4.32 4.36 1w0pA1 THR 139 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1w0pA1 GLY 140 H 0.00 0.05 0.17 -0.55 8.43 8.11 1w0pA1 GLY 140 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 1w0pA1 GLY 140 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 1w0pA1 ARG 141 H 0.01 0.27 0.25 -0.55 8.46 8.44 1w0pA1 ARG 141 HA -0.01 0.23 0.67 -0.75 4.34 4.48 1w0pA1 ARG 141 HB2 -0.05 0.02 -0.00 -0.04 1.90 1.83 1w0pA1 ARG 141 HB3 -0.03 0.03 -0.30 -0.04 1.80 1.46 1w0pA1 ARG 141 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.44 1w0pA1 ARG 141 HG3 -0.02 0.01 -0.42 -0.04 1.67 1.20 1w0pA1 ARG 141 HD2 -0.03 0.02 -0.17 -0.04 3.22 3.00 1w0pA1 ARG 141 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.01 1w0pA1 THR 142 H -0.03 0.53 0.31 -0.55 8.28 8.53 1w0pA1 THR 142 HA 0.00 0.14 0.94 -0.75 4.39 4.72 1w0pA1 THR 142 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 1w0pA1 THR 142 HG23 0.02 0.02 -0.14 -0.04 1.22 1.09 1w0pA1 VAL 143 H -0.02 0.17 0.13 -0.55 8.24 7.97 1w0pA1 VAL 143 HA -0.06 0.08 0.73 -0.75 4.13 4.13 1w0pA1 VAL 143 HB -0.02 0.02 0.12 -0.04 2.12 2.20 1w0pA1 VAL 143 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1w0pA1 VAL 143 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1w0pA1 LEU 144 H -0.15 0.67 0.46 -0.55 8.37 8.81 1w0pA1 LEU 144 HA -0.29 0.16 0.77 -0.75 4.35 4.23 1w0pA1 LEU 144 HB2 -0.48 0.03 0.02 -0.04 1.64 1.17 1w0pA1 LEU 144 HB3 -1.78 -0.02 -0.02 -0.04 1.64 -0.22 1w0pA1 LEU 144 HG -0.19 0.02 -0.10 -0.04 1.64 1.34 1w0pA1 LEU 144 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1w0pA1 LEU 144 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 1w0pA1 ALA 145 H -0.11 0.38 0.30 -0.55 8.40 8.42 1w0pA1 ALA 145 HA 0.01 0.12 0.57 -0.75 4.34 4.28 1w0pA1 ALA 145 HB3 0.06 0.03 -0.16 -0.04 1.41 1.30 1w0pA1 THR 146 H 0.04 0.24 0.17 -0.55 8.28 8.18 1w0pA1 THR 146 HA 0.02 0.17 0.88 -0.75 4.39 4.71 1w0pA1 THR 146 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 1w0pA1 THR 146 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1w0pA1 GLY 147 H 0.02 0.16 0.11 -0.55 8.43 8.18 1w0pA1 GLY 147 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 1w0pA1 GLY 147 HA3 0.03 0.04 0.46 -0.51 4.01 4.03 1w0pA1 THR 148 H 0.03 0.14 0.20 -0.55 8.28 8.10 1w0pA1 THR 148 HA 0.03 0.11 0.34 -0.75 4.39 4.12 1w0pA1 THR 148 HB 0.04 0.01 0.06 -0.04 4.32 4.39 1w0pA1 THR 148 HG23 0.03 0.02 -0.01 -0.04 1.22 1.21 1w0pA1 ALA 149 H 0.07 0.14 -0.18 -0.55 8.40 7.88 1w0pA1 ALA 149 HA 0.12 0.05 0.34 -0.75 4.34 4.09 1w0pA1 ALA 149 HB3 0.16 0.03 0.08 -0.04 1.41 1.65 1w0pA1 ALA 150 H 0.09 0.37 -0.67 -0.55 8.40 7.64 1w0pA1 ALA 150 HA 0.13 -0.04 0.29 -0.75 4.34 3.96 1w0pA1 ALA 150 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 1w0pA1 THR 151 H 0.07 0.31 -0.35 -0.55 8.28 7.77 1w0pA1 THR 151 HA 0.04 0.31 1.06 -0.75 4.39 5.05 1w0pA1 THR 151 HB -0.01 -0.07 0.22 -0.04 4.32 4.43 1w0pA1 THR 151 HG23 0.02 0.05 -0.06 -0.04 1.22 1.18 1w0pA1 GLU 152 H 0.10 0.42 -0.26 -0.55 8.60 8.33 1w0pA1 GLU 152 HA -0.08 0.10 0.82 -0.75 4.29 4.37 1w0pA1 GLU 152 HB2 -0.11 0.12 0.06 -0.04 2.09 2.11 1w0pA1 GLU 152 HB3 -0.08 -0.08 0.13 -0.04 1.99 1.92 1w0pA1 GLU 152 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 1w0pA1 GLU 152 HG3 0.04 0.27 -0.11 -0.04 2.34 2.49 1w0pA1 TYR 153 H 0.04 0.04 0.11 -0.55 8.29 7.93 1w0pA1 TYR 153 HA -0.02 0.22 0.42 -0.75 4.56 4.43 1w0pA1 TYR 153 HB2 -0.09 -0.04 0.08 -0.04 3.06 2.97 1w0pA1 TYR 153 HB3 -0.06 0.01 -0.10 -0.04 2.98 2.79 1w0pA1 TYR 153 HD2 -0.01 -0.02 -0.15 -0.04 7.15 6.94 1w0pA1 TYR 153 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1w0pA1 HIS 154 H 0.22 0.58 0.41 -0.55 8.41 9.09 1w0pA1 HIS 154 HA -0.14 0.10 0.74 -0.75 4.63 4.57 1w0pA1 HIS 154 HB2 -0.05 0.03 0.03 -0.04 3.26 3.23 1w0pA1 HIS 154 HB3 -0.74 -0.07 0.06 -0.04 3.20 2.40 1w0pA1 HIS 154 HD2 0.25 0.05 -0.07 -0.04 6.97 7.16 1w0pA1 HIS 154 HE1 0.09 -0.11 -0.02 -0.04 7.75 7.66 1w0pA1 LYS 155 H -0.27 0.13 0.24 -0.55 8.42 7.97 1w0pA1 LYS 155 HA 0.07 0.35 1.15 -0.75 4.32 5.14 1w0pA1 LYS 155 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 1w0pA1 LYS 155 HB3 -0.13 -0.12 0.19 -0.04 1.79 1.69 1w0pA1 LYS 155 HG2 -0.01 -0.00 -0.27 -0.04 1.46 1.13 1w0pA1 LYS 155 HG3 0.03 0.06 -0.05 -0.04 1.46 1.46 1w0pA1 LYS 155 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.56 1w0pA1 LYS 155 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.45 1w0pA1 LYS 155 HE2 -0.00 0.00 -0.14 -0.04 2.99 2.81 1w0pA1 LYS 155 HE3 0.01 0.02 -0.12 -0.04 2.99 2.86 1w0pA1 PHE 156 H 0.36 0.80 0.49 -0.55 8.34 9.44 1w0pA1 PHE 156 HA -0.01 0.26 1.14 -0.75 4.62 5.25 1w0pA1 PHE 156 HB2 0.17 -0.05 0.17 -0.04 3.15 3.40 1w0pA1 PHE 156 HB3 0.09 0.05 0.09 -0.04 3.06 3.25 1w0pA1 PHE 156 HD2 0.32 0.09 -0.01 -0.04 7.28 7.64 1w0pA1 PHE 156 HE2 0.23 0.05 -0.06 -0.04 7.38 7.57 1w0pA1 PHE 156 HZ 0.31 0.04 -0.08 -0.04 7.32 7.55 1w0pA1 GLU 157 H -0.10 0.59 0.40 -0.55 8.60 8.95 1w0pA1 GLU 157 HA 0.17 0.36 1.15 -0.75 4.29 5.21 1w0pA1 GLU 157 HB2 0.05 -0.09 0.04 -0.04 2.09 2.06 1w0pA1 GLU 157 HB3 0.04 0.05 -0.02 -0.04 1.99 2.02 1w0pA1 GLU 157 HG2 0.07 0.17 -0.24 -0.04 2.34 2.29 1w0pA1 GLU 157 HG3 -0.00 -0.10 -0.35 -0.04 2.34 1.85 1w0pA1 LEU 158 H 0.28 0.67 0.40 -0.55 8.37 9.17 1w0pA1 LEU 158 HA 0.37 0.30 1.09 -0.75 4.35 5.35 1w0pA1 LEU 158 HB2 0.55 -0.02 0.03 -0.04 1.64 2.16 1w0pA1 LEU 158 HB3 0.58 -0.06 0.24 -0.04 1.64 2.36 1w0pA1 LEU 158 HG 0.43 -0.01 -0.15 -0.04 1.64 1.87 1w0pA1 LEU 158 HD13 0.53 0.03 -0.10 -0.04 0.93 1.35 1w0pA1 LEU 158 HD23 0.68 -0.00 0.01 -0.04 0.89 1.54 1w0pA1 VAL 159 H 0.21 0.63 0.37 -0.55 8.24 8.91 1w0pA1 VAL 159 HA -0.06 0.23 1.22 -0.75 4.13 4.76 1w0pA1 VAL 159 HB 0.14 -0.04 0.14 -0.04 2.12 2.32 1w0pA1 VAL 159 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 1w0pA1 VAL 159 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 1w0pA1 PHE 160 H -0.46 0.70 0.38 -0.55 8.34 8.41 1w0pA1 PHE 160 HA -0.35 0.23 1.08 -0.75 4.62 4.82 1w0pA1 PHE 160 HB2 -1.69 -0.08 -0.08 -0.04 3.15 1.26 1w0pA1 PHE 160 HB3 -2.06 -0.10 0.18 -0.04 3.06 1.04 1w0pA1 PHE 160 HD2 -0.17 -0.09 -0.23 -0.04 7.28 6.75 1w0pA1 PHE 160 HE2 0.14 0.08 -0.24 -0.04 7.38 7.32 1w0pA1 PHE 160 HZ 0.13 -0.00 -0.11 -0.04 7.32 7.30 1w0pA1 LEU 161 H -0.55 0.44 0.30 -0.55 8.37 8.02 1w0pA1 LEU 161 HA -0.28 0.21 0.87 -0.75 4.35 4.39 1w0pA1 LEU 161 HB2 -0.24 -0.07 0.15 -0.04 1.64 1.44 1w0pA1 LEU 161 HB3 -0.18 0.23 0.04 -0.04 1.64 1.69 1w0pA1 LEU 161 HG -0.14 -0.12 -0.18 -0.04 1.64 1.16 1w0pA1 LEU 161 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1w0pA1 LEU 161 HD23 -0.08 0.05 -0.03 -0.04 0.89 0.78 1w0pA1 PRO 162 HA -0.26 0.08 0.45 -0.51 4.44 4.20 1w0pA1 PRO 162 HB2 -0.07 -0.02 -0.04 -0.04 2.28 2.11 1w0pA1 PRO 162 HB3 0.00 0.06 -0.27 -0.04 2.02 1.77 1w0pA1 PRO 162 HG2 -0.06 -0.12 -0.40 -0.04 2.03 1.41 1w0pA1 PRO 162 HG3 0.01 0.13 -0.12 -0.04 2.03 2.00 1w0pA1 PRO 162 HD2 -0.12 0.11 0.11 -0.04 3.68 3.74 1w0pA1 PRO 162 HD3 -0.09 0.18 -0.06 -0.04 3.65 3.64 1w0pA1 GLY 163 H -0.05 0.30 0.14 -0.55 8.43 8.28 1w0pA1 GLY 163 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.64 1w0pA1 GLY 163 HA3 -0.07 0.14 0.47 -0.51 4.01 4.04 1w0pA1 SER 164 H -0.02 0.14 0.09 -0.55 8.46 8.13 1w0pA1 SER 164 HA 0.01 0.07 0.46 -0.75 4.49 4.27 1w0pA1 SER 164 HB2 0.00 0.01 0.05 -0.04 3.95 3.98 1w0pA1 SER 164 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 1w0pA1 ASN 165 H -0.02 0.02 -0.29 -0.55 8.53 7.70 1w0pA1 ASN 165 HA 0.02 0.22 0.77 -0.75 4.76 5.01 1w0pA1 ASN 165 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 1w0pA1 ASN 165 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1w0pA1 ASN 165 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 1w0pA1 ASN 165 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1w0pA1 PRO 166 HA -0.18 0.16 0.39 -0.51 4.44 4.29 1w0pA1 PRO 166 HB2 0.34 -0.01 -0.06 -0.04 2.28 2.51 1w0pA1 PRO 166 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 1w0pA1 PRO 166 HG2 0.20 -0.03 0.06 -0.04 2.03 2.22 1w0pA1 PRO 166 HG3 0.20 0.01 0.02 -0.04 2.03 2.22 1w0pA1 PRO 166 HD2 0.06 0.12 -0.02 -0.04 3.68 3.80 1w0pA1 PRO 166 HD3 0.04 0.48 -0.36 -0.04 3.65 3.76 1w0pA1 SER 167 H -0.23 0.33 0.29 -0.55 8.46 8.30 1w0pA1 SER 167 HA 0.15 0.24 0.73 -0.75 4.49 4.85 1w0pA1 SER 167 HB2 0.01 -0.10 -0.16 -0.04 3.95 3.66 1w0pA1 SER 167 HB3 0.01 0.09 -0.29 -0.04 3.93 3.70 1w0pA1 ALA 168 H 0.10 0.54 0.27 -0.55 8.40 8.76 1w0pA1 ALA 168 HA 0.02 0.38 1.23 -0.75 4.34 5.22 1w0pA1 ALA 168 HB3 0.20 -0.03 -0.06 -0.04 1.41 1.48 1w0pA1 SER 169 H 0.10 0.56 0.42 -0.55 8.46 8.99 1w0pA1 SER 169 HA -0.03 0.23 1.08 -0.75 4.49 5.01 1w0pA1 SER 169 HB2 -0.18 0.03 0.04 -0.04 3.95 3.80 1w0pA1 SER 169 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 1w0pA1 PHE 170 H -0.02 0.70 0.41 -0.55 8.34 8.88 1w0pA1 PHE 170 HA 0.22 0.34 1.15 -0.75 4.62 5.58 1w0pA1 PHE 170 HB2 0.23 0.00 -0.00 -0.04 3.15 3.34 1w0pA1 PHE 170 HB3 0.13 -0.12 0.18 -0.04 3.06 3.21 1w0pA1 PHE 170 HD2 0.34 -0.04 -0.11 -0.04 7.28 7.43 1w0pA1 PHE 170 HE2 0.30 -0.00 -0.10 -0.04 7.38 7.53 1w0pA1 PHE 170 HZ 0.46 -0.03 -0.06 -0.04 7.32 7.65 1w0pA1 TYR 171 H -0.19 0.71 0.45 -0.55 8.29 8.71 1w0pA1 TYR 171 HA 0.02 0.31 1.01 -0.75 4.56 5.14 1w0pA1 TYR 171 HB2 -0.07 -0.08 -0.02 -0.04 3.06 2.85 1w0pA1 TYR 171 HB3 -0.03 -0.07 -0.33 -0.04 2.98 2.51 1w0pA1 TYR 171 HD2 0.00 0.11 -0.34 -0.04 7.15 6.89 1w0pA1 TYR 171 HE2 0.01 0.10 -0.13 -0.04 6.85 6.79 1w0pA1 PHE 172 H 0.16 0.77 0.24 -0.55 8.34 8.96 1w0pA1 PHE 172 HA -0.27 0.19 1.01 -0.75 4.62 4.79 1w0pA1 PHE 172 HB2 0.05 -0.02 -0.05 -0.04 3.15 3.10 1w0pA1 PHE 172 HB3 -0.01 0.07 0.16 -0.04 3.06 3.24 1w0pA1 PHE 172 HD2 -0.37 0.01 -0.00 -0.04 7.28 6.88 1w0pA1 PHE 172 HE2 -0.41 0.05 -0.05 -0.04 7.38 6.92 1w0pA1 PHE 172 HZ -1.24 0.03 -0.12 -0.04 7.32 5.95 1w0pA1 ASP 173 H -0.47 0.80 0.34 -0.55 8.40 8.52 1w0pA1 ASP 173 HA -0.26 -0.02 0.42 -0.75 4.63 4.02 1w0pA1 ASP 173 HB2 -0.50 0.16 -0.08 -0.04 2.71 2.25 1w0pA1 ASP 173 HB3 -0.22 0.00 0.29 -0.04 2.70 2.74 1w0pA1 GLY 174 H -0.05 0.08 -0.35 -0.55 8.43 7.56 1w0pA1 GLY 174 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 1w0pA1 GLY 174 HA3 -0.01 0.13 0.46 -0.51 4.01 4.08 1w0pA1 LYS 175 H 0.06 0.44 -0.47 -0.55 8.42 7.89 1w0pA1 LYS 175 HA 0.12 0.17 0.94 -0.75 4.32 4.80 1w0pA1 LYS 175 HB2 0.06 0.00 -0.01 -0.04 1.87 1.88 1w0pA1 LYS 175 HB3 0.11 0.09 0.11 -0.04 1.79 2.06 1w0pA1 LYS 175 HG2 0.07 0.20 -0.26 -0.04 1.46 1.43 1w0pA1 LYS 175 HG3 0.06 -0.04 0.06 -0.04 1.46 1.49 1w0pA1 LYS 175 HD2 0.06 -0.04 0.01 -0.04 1.69 1.67 1w0pA1 LYS 175 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 1w0pA1 LYS 175 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1w0pA1 LYS 175 HE3 0.04 -0.06 0.02 -0.04 2.99 2.95 1w0pA1 LEU 176 H 0.12 0.17 0.15 -0.55 8.37 8.26 1w0pA1 LEU 176 HA -0.45 0.07 0.48 -0.75 4.35 3.69 1w0pA1 LEU 176 HB2 0.04 0.02 0.07 -0.04 1.64 1.72 1w0pA1 LEU 176 HB3 -0.01 0.01 0.13 -0.04 1.64 1.72 1w0pA1 LEU 176 HG -0.12 -0.02 -0.39 -0.04 1.64 1.06 1w0pA1 LEU 176 HD13 -0.50 0.01 -0.13 -0.04 0.93 0.27 1w0pA1 LEU 176 HD23 -0.04 -0.00 -0.17 -0.04 0.89 0.63 1w0pA1 ILE 177 H -0.11 0.66 0.47 -0.55 8.25 8.72 1w0pA1 ILE 177 HA 0.06 0.18 0.90 -0.75 4.18 4.57 1w0pA1 ILE 177 HB 0.47 -0.02 0.02 -0.04 1.89 2.32 1w0pA1 ILE 177 HG12 0.19 0.10 -0.01 -0.04 1.49 1.73 1w0pA1 ILE 177 HG13 0.34 -0.07 -0.10 -0.04 1.21 1.34 1w0pA1 ILE 177 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.93 1w0pA1 ILE 177 HD13 0.14 0.03 -0.08 -0.04 0.88 0.93 1w0pA1 ARG 178 H 0.01 0.28 0.29 -0.55 8.46 8.49 1w0pA1 ARG 178 HA -0.09 0.18 0.79 -0.75 4.34 4.47 1w0pA1 ARG 178 HB2 -0.11 0.02 -0.19 -0.04 1.90 1.58 1w0pA1 ARG 178 HB3 -0.40 -0.10 0.04 -0.04 1.80 1.30 1w0pA1 ARG 178 HG2 -0.92 -0.05 -0.11 -0.04 1.67 0.55 1w0pA1 ARG 178 HG3 -0.37 0.12 -0.20 -0.04 1.67 1.17 1w0pA1 ARG 178 HD2 -0.16 0.02 -0.01 -0.04 3.22 3.03 1w0pA1 ARG 178 HD3 -0.12 -0.01 0.13 -0.04 3.22 3.18 1w0pA1 ASP 179 H -0.11 0.22 0.14 -0.55 8.40 8.11 1w0pA1 ASP 179 HA -0.10 0.13 1.03 -0.75 4.63 4.94 1w0pA1 ASP 179 HB2 -0.09 -0.00 -0.10 -0.04 2.71 2.48 1w0pA1 ASP 179 HB3 -0.07 0.04 0.01 -0.04 2.70 2.63 1w0pA1 ASN 180 H -0.05 0.15 0.10 -0.55 8.53 8.18 1w0pA1 ASN 180 HA -0.03 0.04 0.28 -0.75 4.76 4.29 1w0pA1 ASN 180 HB2 -0.05 0.11 -0.12 -0.04 2.88 2.78 1w0pA1 ASN 180 HB3 -0.03 0.00 0.16 -0.04 2.79 2.88 1w0pA1 ASN 180 HD21 -0.04 0.06 -0.06 -0.04 7.03 6.95 1w0pA1 ASN 180 HD22 -0.04 -0.00 -0.17 -0.04 7.74 7.48 1w0pA1 ILE 181 H -0.05 0.60 -0.07 -0.55 8.25 8.17 1w0pA1 ILE 181 HA -0.09 0.06 0.44 -0.75 4.18 3.83 1w0pA1 ILE 181 HB 0.02 -0.12 0.02 -0.04 1.89 1.77 1w0pA1 ILE 181 HG12 -0.51 0.00 -0.18 -0.04 1.49 0.77 1w0pA1 ILE 181 HG13 -0.20 0.07 -0.29 -0.04 1.21 0.75 1w0pA1 ILE 181 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 1w0pA1 ILE 181 HD13 -0.31 -0.04 -0.23 -0.04 0.88 0.25 1w0pA1 GLN 182 H 0.01 0.12 0.19 -0.55 8.47 8.24 1w0pA1 GLN 182 HA 0.08 0.22 0.70 -0.75 4.36 4.61 1w0pA1 GLN 182 HB2 0.03 -0.06 0.12 -0.04 2.15 2.20 1w0pA1 GLN 182 HB3 0.05 0.07 0.06 -0.04 2.02 2.15 1w0pA1 GLN 182 HG2 0.01 0.10 0.10 -0.04 2.40 2.56 1w0pA1 GLN 182 HG3 0.02 -0.07 0.05 -0.04 2.39 2.34 1w0pA1 GLN 182 HE21 0.04 0.03 -0.08 -0.04 6.97 6.92 1w0pA1 GLN 182 HE22 0.05 -0.02 0.02 -0.04 7.69 7.70 1w0pA1 PRO 183 HA 0.12 0.09 0.44 -0.51 4.44 4.58 1w0pA1 PRO 183 HB2 0.10 -0.02 -0.05 -0.04 2.28 2.27 1w0pA1 PRO 183 HB3 0.10 -0.07 -0.09 -0.04 2.02 1.92 1w0pA1 PRO 183 HG2 0.26 0.06 -0.05 -0.04 2.03 2.25 1w0pA1 PRO 183 HG3 0.25 -0.02 -0.10 -0.04 2.03 2.12 1w0pA1 PRO 183 HD2 0.13 0.09 0.20 -0.04 3.68 4.07 1w0pA1 PRO 183 HD3 0.18 0.27 0.32 -0.04 3.65 4.37 1w0pA1 THR 184 H 0.06 0.63 0.40 -0.55 8.28 8.83 1w0pA1 THR 184 HA 0.03 0.18 0.97 -0.75 4.39 4.82 1w0pA1 THR 184 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1w0pA1 THR 184 HG23 0.03 0.02 -0.17 -0.04 1.22 1.07 1w0pA1 ALA 185 H 0.01 0.09 0.16 -0.55 8.40 8.12 1w0pA1 ALA 185 HA 0.00 0.23 0.57 -0.75 4.34 4.39 1w0pA1 ALA 185 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1w0pA1 SER 186 H -0.02 0.71 0.18 -0.55 8.46 8.79 1w0pA1 SER 186 HA -0.02 -0.01 0.47 -0.75 4.49 4.17 1w0pA1 SER 186 HB2 -0.02 0.14 -0.19 -0.04 3.95 3.84 1w0pA1 SER 186 HB3 -0.02 0.01 -0.29 -0.04 3.93 3.59 1w0pA1 LYS 187 H -0.02 0.08 0.07 -0.55 8.42 8.00 1w0pA1 LYS 187 HA -0.05 0.23 0.63 -0.75 4.32 4.38 1w0pA1 LYS 187 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.78 1w0pA1 LYS 187 HB3 -0.03 0.00 0.01 -0.04 1.79 1.73 1w0pA1 LYS 187 HG2 -0.02 -0.04 -0.12 -0.04 1.46 1.23 1w0pA1 LYS 187 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1w0pA1 LYS 187 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1w0pA1 LYS 187 HD3 -0.04 0.14 -0.09 -0.04 1.68 1.65 1w0pA1 LYS 187 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.86 1w0pA1 LYS 187 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1w0pA1 GLN 188 H -0.02 -0.06 -0.17 -0.55 8.47 7.67 1w0pA1 GLN 188 HA -0.03 0.03 0.28 -0.75 4.36 3.88 1w0pA1 GLN 188 HB2 0.04 0.02 -0.13 -0.04 2.15 2.04 1w0pA1 GLN 188 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 1w0pA1 GLN 188 HG2 0.01 0.01 -0.07 -0.04 2.40 2.32 1w0pA1 GLN 188 HG3 0.02 -0.09 -0.02 -0.04 2.39 2.26 1w0pA1 GLN 188 HE21 0.10 0.03 -0.10 -0.04 6.97 6.95 1w0pA1 GLN 188 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.58 1w0pA1 ASN 189 H -0.06 0.10 -0.09 -0.55 8.53 7.94 1w0pA1 ASN 189 HA -0.19 0.26 0.31 -0.75 4.76 4.39 1w0pA1 ASN 189 HB2 -0.18 0.13 -0.42 -0.04 2.88 2.36 1w0pA1 ASN 189 HB3 -0.10 -0.04 0.06 -0.04 2.79 2.66 1w0pA1 ASN 189 HD21 0.20 0.01 -0.01 -0.04 7.03 7.19 1w0pA1 ASN 189 HD22 0.01 -0.02 0.07 -0.04 7.74 7.77 1w0pA1 MET 190 H -0.10 0.41 0.17 -0.55 8.47 8.40 1w0pA1 MET 190 HA 0.02 0.04 0.51 -0.75 4.52 4.34 1w0pA1 MET 190 HB2 -0.03 0.01 0.02 -0.04 2.15 2.11 1w0pA1 MET 190 HB3 -0.03 0.24 0.09 -0.04 2.03 2.28 1w0pA1 MET 190 HG2 -0.06 -0.19 -0.38 -0.04 2.63 1.95 1w0pA1 MET 190 HG3 -0.10 0.05 -0.43 -0.04 2.56 2.04 1w0pA1 MET 190 HE3 -0.03 -0.01 -0.15 -0.04 2.10 1.88 1w0pA1 ILE 191 H -0.08 0.58 0.36 -0.55 8.25 8.57 1w0pA1 ILE 191 HA -0.20 0.13 0.84 -0.75 4.18 4.19 1w0pA1 ILE 191 HB -0.00 -0.07 0.16 -0.04 1.89 1.94 1w0pA1 ILE 191 HG12 -1.41 0.01 -0.02 -0.04 1.49 0.03 1w0pA1 ILE 191 HG13 -0.47 -0.05 0.04 -0.04 1.21 0.68 1w0pA1 ILE 191 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 1w0pA1 ILE 191 HD13 -0.73 0.00 -0.07 -0.04 0.88 0.05 1w0pA1 VAL 192 H -0.18 0.78 0.41 -0.55 8.24 8.69 1w0pA1 VAL 192 HA 0.10 0.36 1.15 -0.75 4.13 4.98 1w0pA1 VAL 192 HB -0.84 -0.04 -0.04 -0.04 2.12 1.16 1w0pA1 VAL 192 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 1w0pA1 VAL 192 HG23 -0.17 -0.01 -0.43 -0.04 0.95 0.29 1w0pA1 TRP 193 H -0.13 0.49 0.34 -0.55 7.97 8.13 1w0pA1 TRP 193 HA 0.05 0.24 0.74 -0.75 4.62 4.90 1w0pA1 TRP 193 HB2 -0.19 -0.04 0.03 -0.04 3.23 2.99 1w0pA1 TRP 193 HB3 -0.06 0.07 -0.04 -0.04 3.23 3.16 1w0pA1 TRP 193 HD1 -0.50 0.03 -0.28 -0.04 7.22 6.43 1w0pA1 TRP 193 HE1 -3.04 0.03 -0.21 -0.04 10.20 6.94 1w0pA1 TRP 193 HE3 -1.61 0.02 -0.25 -0.04 7.59 5.71 1w0pA1 TRP 193 HZ2 -1.88 -0.01 -0.12 -0.04 7.44 5.39 1w0pA1 TRP 193 HZ3 -0.37 0.02 -0.11 -0.04 7.13 6.63 1w0pA1 TRP 193 HH2 -1.21 -0.03 -0.11 -0.04 7.19 5.80 1w0pA1 GLY 194 H 0.36 0.22 0.06 -0.55 8.43 8.52 1w0pA1 GLY 194 HA2 0.28 -0.01 0.29 -0.51 4.01 4.06 1w0pA1 GLY 194 HA3 -0.05 0.21 1.05 -0.51 4.01 4.71 1w0pA1 ASN 195 H 0.04 0.70 0.33 -0.55 8.53 9.06 1w0pA1 ASN 195 HA 0.08 0.29 0.97 -0.75 4.76 5.35 1w0pA1 ASN 195 HB2 0.08 -0.04 0.05 -0.04 2.88 2.92 1w0pA1 ASN 195 HB3 0.03 -0.05 0.35 -0.04 2.79 3.09 1w0pA1 ASN 195 HD21 0.01 0.16 -0.05 -0.04 7.03 7.11 1w0pA1 ASN 195 HD22 0.03 0.22 0.02 -0.04 7.74 7.97 1w0pA1 GLY 196 H 0.07 0.30 0.14 -0.55 8.43 8.39 1w0pA1 GLY 196 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 1w0pA1 GLY 196 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 1w0pA1 SER 197 H -0.01 0.48 -0.21 -0.55 8.46 8.17 1w0pA1 SER 197 HA -0.01 0.03 0.57 -0.75 4.49 4.32 1w0pA1 SER 197 HB2 -0.01 0.14 -0.16 -0.04 3.95 3.88 1w0pA1 SER 197 HB3 -0.00 0.22 -0.07 -0.04 3.93 4.03 1w0pA1 SER 198 H -0.02 0.14 0.07 -0.55 8.46 8.11 1w0pA1 SER 198 HA -0.02 0.07 0.32 -0.75 4.49 4.10 1w0pA1 SER 198 HB2 -0.02 0.00 0.04 -0.04 3.95 3.93 1w0pA1 SER 198 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 1w0pA1 ASN 199 H -0.01 -0.01 -0.08 -0.55 8.53 7.88 1w0pA1 ASN 199 HA -0.01 0.18 0.62 -0.75 4.76 4.79 1w0pA1 ASN 199 HB2 -0.01 0.03 -0.00 -0.04 2.88 2.86 1w0pA1 ASN 199 HB3 -0.01 -0.00 0.00 -0.04 2.79 2.73 1w0pA1 ASN 199 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.02 1w0pA1 ASN 199 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 1w0pA1 THR 200 H -0.01 -0.01 -0.23 -0.55 8.28 7.48 1w0pA1 THR 200 HA -0.01 0.10 0.70 -0.75 4.39 4.42 1w0pA1 THR 200 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 1w0pA1 THR 200 HG23 -0.01 0.03 -0.25 -0.04 1.22 0.95 1w0pA1 ASP 201 H -0.00 0.07 0.15 -0.55 8.40 8.08 1w0pA1 ASP 201 HA 0.00 0.48 0.67 -0.75 4.63 5.03 1w0pA1 ASP 201 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.71 1w0pA1 ASP 201 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 1w0pA1 GLY 202 H 0.01 0.48 0.18 -0.55 8.43 8.55 1w0pA1 GLY 202 HA2 0.02 0.11 0.73 -0.51 4.01 4.36 1w0pA1 GLY 202 HA3 0.03 0.22 0.32 -0.51 4.01 4.07 1w0pA1 VAL 203 H 0.03 0.67 0.27 -0.55 8.24 8.66 1w0pA1 VAL 203 HA 0.07 0.36 1.05 -0.75 4.13 4.85 1w0pA1 VAL 203 HB 0.02 -0.09 0.07 -0.04 2.12 2.08 1w0pA1 VAL 203 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1w0pA1 VAL 203 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.66 1w0pA1 ALA 204 H 0.15 0.51 0.35 -0.55 8.40 8.86 1w0pA1 ALA 204 HA 0.00 0.08 0.90 -0.75 4.34 4.57 1w0pA1 ALA 204 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 1w0pA1 ALA 205 H -0.07 0.64 0.35 -0.55 8.40 8.78 1w0pA1 ALA 205 HA 0.26 0.25 0.98 -0.75 4.34 5.08 1w0pA1 ALA 205 HB3 0.09 -0.01 -0.06 -0.04 1.41 1.39 1w0pA1 TYR 206 H 0.58 0.72 0.31 -0.55 8.29 9.35 1w0pA1 TYR 206 HA 0.23 0.23 1.22 -0.75 4.56 5.49 1w0pA1 TYR 206 HB2 0.26 -0.02 0.14 -0.04 3.06 3.41 1w0pA1 TYR 206 HB3 -0.12 0.01 -0.10 -0.04 2.98 2.73 1w0pA1 TYR 206 HD2 0.16 0.10 -0.09 -0.04 7.15 7.28 1w0pA1 TYR 206 HE2 0.26 0.01 -0.11 -0.04 6.85 6.97 1w0pA1 ARG 207 H 0.20 0.67 0.43 -0.55 8.46 9.20 1w0pA1 ARG 207 HA 0.07 0.15 0.86 -0.75 4.34 4.66 1w0pA1 ARG 207 HB2 -0.04 0.03 0.16 -0.04 1.90 2.00 1w0pA1 ARG 207 HB3 -0.10 0.00 0.06 -0.04 1.80 1.72 1w0pA1 ARG 207 HG2 -0.18 0.21 -0.02 -0.04 1.67 1.64 1w0pA1 ARG 207 HG3 -0.23 -0.09 -0.12 -0.04 1.67 1.19 1w0pA1 ARG 207 HD2 -0.73 -0.04 -0.08 -0.04 3.22 2.33 1w0pA1 ARG 207 HD3 -0.33 0.01 -0.04 -0.04 3.22 2.82 1w0pA1 ASP 208 H 0.05 0.29 0.30 -0.55 8.40 8.49 1w0pA1 ASP 208 HA -0.17 0.30 0.75 -0.75 4.63 4.76 1w0pA1 ASP 208 HB2 -0.09 0.07 -0.27 -0.04 2.71 2.38 1w0pA1 ASP 208 HB3 -0.03 -0.10 -0.01 -0.04 2.70 2.51 1w0pA1 ILE 209 H -0.17 0.65 0.37 -0.55 8.25 8.55 1w0pA1 ILE 209 HA -0.09 0.24 1.01 -0.75 4.18 4.59 1w0pA1 ILE 209 HB -0.70 -0.07 0.11 -0.04 1.89 1.20 1w0pA1 ILE 209 HG12 -0.83 -0.10 -0.41 -0.04 1.49 0.11 1w0pA1 ILE 209 HG13 -2.77 -0.02 -0.12 -0.04 1.21 -1.73 1w0pA1 ILE 209 HG23 -0.29 0.02 -0.18 -0.04 0.93 0.43 1w0pA1 ILE 209 HD13 -0.10 0.03 0.04 -0.04 0.88 0.81 1w0pA1 LYS 210 H 0.09 0.68 0.34 -0.55 8.42 8.97 1w0pA1 LYS 210 HA 0.15 0.21 1.01 -0.75 4.32 4.94 1w0pA1 LYS 210 HB2 0.07 -0.06 0.12 -0.04 1.87 1.95 1w0pA1 LYS 210 HB3 0.06 0.04 -0.08 -0.04 1.79 1.77 1w0pA1 LYS 210 HG2 0.02 0.06 -0.08 -0.04 1.46 1.41 1w0pA1 LYS 210 HG3 0.00 -0.08 -0.35 -0.04 1.46 1.00 1w0pA1 LYS 210 HD2 0.00 -0.04 -0.12 -0.04 1.69 1.50 1w0pA1 LYS 210 HD3 -0.01 0.04 -0.11 -0.04 1.68 1.55 1w0pA1 LYS 210 HE2 -0.04 0.01 -0.10 -0.04 2.99 2.82 1w0pA1 LYS 210 HE3 -0.04 0.02 -0.11 -0.04 2.99 2.81 1w0pA1 PHE 211 H 0.33 0.77 0.33 -0.55 8.34 9.23 1w0pA1 PHE 211 HA 0.17 0.25 1.18 -0.75 4.62 5.47 1w0pA1 PHE 211 HB2 0.18 -0.06 0.02 -0.04 3.15 3.25 1w0pA1 PHE 211 HB3 0.17 0.01 0.21 -0.04 3.06 3.40 1w0pA1 PHE 211 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.13 1w0pA1 PHE 211 HE2 -0.85 -0.03 -0.16 -0.04 7.38 6.31 1w0pA1 PHE 211 HZ -1.91 -0.01 -0.14 -0.04 7.32 5.22 1w0pA1 GLU 212 H -0.31 0.71 0.40 -0.55 8.60 8.86 1w0pA1 GLU 212 HA -0.08 0.39 1.27 -0.75 4.29 5.11 1w0pA1 GLU 212 HB2 -0.04 -0.10 -0.11 -0.04 2.09 1.80 1w0pA1 GLU 212 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.94 1w0pA1 GLU 212 HG2 -0.02 -0.03 -0.46 -0.04 2.34 1.78 1w0pA1 GLU 212 HG3 -0.05 0.26 -0.11 -0.04 2.34 2.40 1w0pA1 ILE 213 H 0.00 0.70 0.32 -0.55 8.25 8.72 1w0pA1 ILE 213 HA 0.03 0.08 0.91 -0.75 4.18 4.45 1w0pA1 ILE 213 HB 0.14 0.05 0.15 -0.04 1.89 2.20 1w0pA1 ILE 213 HG12 0.11 -0.03 -0.06 -0.04 1.49 1.47 1w0pA1 ILE 213 HG13 0.33 -0.01 -0.09 -0.04 1.21 1.40 1w0pA1 ILE 213 HG23 0.16 0.04 -0.12 -0.04 0.93 0.98 1w0pA1 ILE 213 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.94 1w0pA1 GLN 214 H 0.15 0.59 0.23 -0.55 8.47 8.89 1w0pA1 GLN 214 HA 0.04 0.04 0.59 -0.75 4.36 4.28 1w0pA1 GLN 214 HB2 0.17 0.23 -0.15 -0.04 2.15 2.35 1w0pA1 GLN 214 HB3 0.08 -0.11 0.13 -0.04 2.02 2.07 1w0pA1 GLN 214 HG2 0.08 -0.03 -0.20 -0.04 2.40 2.22 1w0pA1 GLN 214 HG3 0.07 0.08 -0.12 -0.04 2.39 2.38 1w0pA1 GLN 214 HE21 0.02 0.39 0.07 -0.04 6.97 7.41 1w0pA1 GLN 214 HE22 0.02 -0.03 -0.10 -0.04 7.69 7.53 1w0pA1 GLY 215 H -0.03 0.42 0.31 -0.55 8.43 8.58 1w0pA1 GLY 215 HA2 -0.32 -0.03 0.24 -0.51 4.01 3.39 1w0pA1 GLY 215 HA3 -0.51 0.09 0.48 -0.51 4.01 3.56 1w0pA1 ASP 216 H -0.06 0.20 0.00 -0.55 8.40 7.99 1w0pA1 ASP 216 HA -0.08 -0.00 0.39 -0.75 4.63 4.19 1w0pA1 ASP 216 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.76 1w0pA1 ASP 216 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.61 1w0pA1 VAL 217 H -0.10 0.06 0.17 -0.55 8.24 7.82 1w0pA1 VAL 217 HA -0.17 0.20 0.59 -0.75 4.13 4.00 1w0pA1 VAL 217 HB -0.08 -0.06 0.09 -0.04 2.12 2.02 1w0pA1 VAL 217 HG13 -0.08 -0.00 -0.29 -0.04 0.97 0.55 1w0pA1 VAL 217 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.79 1w0pA1 ILE 218 H -0.28 0.68 0.35 -0.55 8.25 8.44 1w0pA1 ILE 218 HA -0.56 0.15 0.74 -0.75 4.18 3.74 1w0pA1 ILE 218 HB -0.88 0.04 -0.15 -0.04 1.89 0.86 1w0pA1 ILE 218 HG12 -1.95 -0.03 -0.32 -0.04 1.49 -0.86 1w0pA1 ILE 218 HG13 -1.48 -0.01 -0.09 -0.04 1.21 -0.41 1w0pA1 ILE 218 HG23 -0.49 0.05 -0.18 -0.04 0.93 0.27 1w0pA1 ILE 218 HD13 -1.72 -0.01 -0.19 -0.04 0.88 -1.08 1w0pA1 PHE 219 H -0.17 0.36 0.20 -0.55 8.34 8.17 1w0pA1 PHE 219 HA -0.13 0.13 0.67 -0.75 4.62 4.54 1w0pA1 PHE 219 HB2 -0.13 -0.03 -0.07 -0.04 3.15 2.88 1w0pA1 PHE 219 HB3 -0.10 0.03 -0.14 -0.04 3.06 2.80 1w0pA1 PHE 219 HD2 -0.15 -0.01 -0.17 -0.04 7.28 6.91 1w0pA1 PHE 219 HE2 -0.18 -0.01 -0.36 -0.04 7.38 6.78 1w0pA1 PHE 219 HZ -0.24 0.03 -0.42 -0.04 7.32 6.64 1w0pA1 ARG 220 H 0.06 0.15 0.06 -0.55 8.46 8.18 1w0pA1 ARG 220 HA 0.00 0.11 0.94 -0.75 4.34 4.63 1w0pA1 ARG 220 HB2 0.00 -0.03 0.06 -0.04 1.90 1.90 1w0pA1 ARG 220 HB3 -0.00 0.13 0.05 -0.04 1.80 1.93 1w0pA1 ARG 220 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.52 1w0pA1 ARG 220 HG3 -0.02 -0.04 -0.21 -0.04 1.67 1.36 1w0pA1 ARG 220 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1w0pA1 ARG 220 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1w0pA1 GLY 221 H -0.01 0.07 0.10 -0.55 8.43 8.05 1w0pA1 GLY 221 HA2 -0.03 0.24 0.47 -0.51 4.01 4.18 1w0pA1 GLY 221 HA3 -0.02 0.36 0.37 -0.51 4.01 4.21 1w0pA1 PRO 222 HA -0.04 0.10 0.34 -0.51 4.44 4.34 1w0pA1 PRO 222 HB2 -0.04 -0.08 0.20 -0.04 2.28 2.31 1w0pA1 PRO 222 HB3 -0.03 0.01 0.14 -0.04 2.02 2.10 1w0pA1 PRO 222 HG2 -0.03 0.09 0.05 -0.04 2.03 2.10 1w0pA1 PRO 222 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 1w0pA1 PRO 222 HD2 -0.02 0.11 0.27 -0.04 3.68 3.99 1w0pA1 PRO 222 HD3 -0.02 0.05 0.24 -0.04 3.65 3.89 1w0pA1 ASP 223 H -0.04 0.38 0.24 -0.55 8.40 8.43 1w0pA1 ASP 223 HA -0.08 0.03 0.66 -0.75 4.63 4.48 1w0pA1 ASP 223 HB2 -0.05 0.08 -0.04 -0.04 2.71 2.66 1w0pA1 ASP 223 HB3 -0.15 0.07 0.04 -0.04 2.70 2.62 1w0pA1 ARG 224 H -0.12 0.38 0.32 -0.55 8.46 8.49 1w0pA1 ARG 224 HA -0.09 0.18 0.54 -0.75 4.34 4.21 1w0pA1 ARG 224 HB2 -0.13 -0.00 -0.05 -0.04 1.90 1.67 1w0pA1 ARG 224 HB3 -0.20 -0.17 0.15 -0.04 1.80 1.54 1w0pA1 ARG 224 HG2 -0.10 0.09 0.01 -0.04 1.67 1.62 1w0pA1 ARG 224 HG3 -0.10 0.20 -0.48 -0.04 1.67 1.26 1w0pA1 ARG 224 HD2 -0.12 -0.02 -0.04 -0.04 3.22 2.99 1w0pA1 ARG 224 HD3 -0.15 -0.03 -0.06 -0.04 3.22 2.94 1w0pA1 ILE 225 H -0.14 0.10 0.14 -0.55 8.25 7.81 1w0pA1 ILE 225 HA 0.05 0.05 0.38 -0.75 4.18 3.91 1w0pA1 ILE 225 HB -0.02 0.04 0.28 -0.04 1.89 2.15 1w0pA1 ILE 225 HG12 -0.11 -0.09 -0.55 -0.04 1.49 0.70 1w0pA1 ILE 225 HG13 -0.04 -0.02 -0.06 -0.04 1.21 1.06 1w0pA1 ILE 225 HG23 0.12 0.01 0.02 -0.04 0.93 1.04 1w0pA1 ILE 225 HD13 -0.26 0.01 0.04 -0.04 0.88 0.63 1w0pA1 PRO 226 HA 0.05 0.43 0.71 -0.51 4.44 5.11 1w0pA1 PRO 226 HB2 0.09 0.03 -0.16 -0.04 2.28 2.20 1w0pA1 PRO 226 HB3 0.08 -0.03 -0.10 -0.04 2.02 1.93 1w0pA1 PRO 226 HG2 0.09 0.07 -0.23 -0.04 2.03 1.92 1w0pA1 PRO 226 HG3 0.07 0.01 -0.24 -0.04 2.03 1.82 1w0pA1 PRO 226 HD2 0.12 0.02 0.10 -0.04 3.68 3.89 1w0pA1 PRO 226 HD3 0.01 0.02 0.02 -0.04 3.65 3.66 1w0pA1 SER 227 H 0.17 0.46 0.35 -0.55 8.46 8.89 1w0pA1 SER 227 HA 0.16 0.08 0.56 -0.75 4.49 4.53 1w0pA1 SER 227 HB2 0.16 0.00 -0.04 -0.04 3.95 4.03 1w0pA1 SER 227 HB3 0.10 0.06 0.00 -0.04 3.93 4.05 1w0pA1 ILE 228 H 0.23 0.29 0.12 -0.55 8.25 8.34 1w0pA1 ILE 228 HA 0.22 0.24 0.80 -0.75 4.18 4.69 1w0pA1 ILE 228 HB 0.13 0.02 -0.43 -0.04 1.89 1.57 1w0pA1 ILE 228 HG12 0.09 -0.01 -0.24 -0.04 1.49 1.29 1w0pA1 ILE 228 HG13 0.14 0.09 -0.14 -0.04 1.21 1.26 1w0pA1 ILE 228 HG23 0.15 -0.02 -0.34 -0.04 0.93 0.68 1w0pA1 ILE 228 HD13 0.19 -0.02 -0.26 -0.04 0.88 0.75 1w0pA1 VAL 229 H 0.02 0.57 0.30 -0.55 8.24 8.58 1w0pA1 VAL 229 HA -1.32 0.15 0.62 -0.75 4.13 2.82 1w0pA1 VAL 229 HB -0.24 0.11 -0.14 -0.04 2.12 1.81 1w0pA1 VAL 229 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.80 1w0pA1 VAL 229 HG23 -0.60 0.00 0.07 -0.04 0.95 0.37 1w0pA1 ALA 230 H -0.75 0.27 0.19 -0.55 8.40 7.56 1w0pA1 ALA 230 HA -0.16 0.17 0.99 -0.75 4.34 4.59 1w0pA1 ALA 230 HB3 0.00 0.05 -0.05 -0.04 1.41 1.37 1w0pA1 SER 231 H -0.23 0.70 0.27 -0.55 8.46 8.66 1w0pA1 SER 231 HA -1.46 0.03 0.67 -0.75 4.49 2.97 1w0pA1 SER 231 HB2 -0.21 0.01 0.00 -0.04 3.95 3.71 1w0pA1 SER 231 HB3 -0.15 0.22 0.16 -0.04 3.93 4.12 1w0pA1 SER 232 H -0.29 0.07 0.17 -0.55 8.46 7.87 1w0pA1 SER 232 HA -0.06 0.23 0.68 -0.75 4.49 4.59 1w0pA1 SER 232 HB2 0.02 0.03 0.05 -0.04 3.95 4.00 1w0pA1 SER 232 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 1w0pA1 VAL 233 H 0.14 -0.06 0.05 -0.55 8.24 7.81 1w0pA1 VAL 233 HA 0.04 0.14 0.53 -0.75 4.13 4.09 1w0pA1 VAL 233 HB 0.14 -0.08 0.10 -0.04 2.12 2.23 1w0pA1 VAL 233 HG13 0.03 0.02 -0.07 -0.04 0.97 0.90 1w0pA1 VAL 233 HG23 0.11 0.01 0.09 -0.04 0.95 1.13 1w0pA1 THR 234 H -0.01 -0.05 -0.35 -0.55 8.28 7.33 1w0pA1 THR 234 HA -0.02 0.26 0.82 -0.75 4.39 4.69 1w0pA1 THR 234 HB -0.02 -0.10 0.10 -0.04 4.32 4.26 1w0pA1 THR 234 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.12 1w0pA1 PRO 235 HA -0.06 0.14 0.43 -0.51 4.44 4.43 1w0pA1 PRO 235 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 1w0pA1 PRO 235 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 1w0pA1 PRO 235 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 1w0pA1 PRO 235 HG3 -0.03 0.13 0.00 -0.04 2.03 2.09 1w0pA1 PRO 235 HD2 -0.03 0.07 0.08 -0.04 3.68 3.76 1w0pA1 PRO 235 HD3 -0.02 0.32 -0.59 -0.04 3.65 3.31 1w0pA1 GLY 236 H -0.07 0.23 0.15 -0.55 8.43 8.19 1w0pA1 GLY 236 HA2 -0.10 -0.08 0.23 -0.51 4.01 3.56 1w0pA1 GLY 236 HA3 -0.09 0.29 0.63 -0.51 4.01 4.32 1w0pA1 VAL 237 H -0.09 0.50 -0.09 -0.55 8.24 8.02 1w0pA1 VAL 237 HA -0.11 0.30 0.92 -0.75 4.13 4.49 1w0pA1 VAL 237 HB -0.06 -0.09 0.18 -0.04 2.12 2.11 1w0pA1 VAL 237 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1w0pA1 VAL 237 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.89 1w0pA1 VAL 238 H -0.17 0.63 0.42 -0.55 8.24 8.57 1w0pA1 VAL 238 HA -0.06 0.20 1.04 -0.75 4.13 4.56 1w0pA1 VAL 238 HB -0.27 -0.12 0.02 -0.04 2.12 1.71 1w0pA1 VAL 238 HG13 0.18 0.03 -0.23 -0.04 0.97 0.91 1w0pA1 VAL 238 HG23 -0.10 0.03 -0.41 -0.04 0.95 0.43 1w0pA1 THR 239 H 0.02 0.64 0.28 -0.55 8.28 8.68 1w0pA1 THR 239 HA 0.04 0.24 1.16 -0.75 4.39 5.07 1w0pA1 THR 239 HB 0.13 -0.05 0.02 -0.04 4.32 4.38 1w0pA1 THR 239 HG23 -0.27 0.01 -0.19 -0.04 1.22 0.73 1w0pA1 ALA 240 H -0.03 0.60 0.34 -0.55 8.40 8.76 1w0pA1 ALA 240 HA 0.07 0.26 1.09 -0.75 4.34 5.00 1w0pA1 ALA 240 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.22 1w0pA1 PHE 241 H 0.26 0.61 0.37 -0.55 8.34 9.03 1w0pA1 PHE 241 HA -0.03 0.25 1.06 -0.75 4.62 5.15 1w0pA1 PHE 241 HB2 0.01 0.03 -0.03 -0.04 3.15 3.13 1w0pA1 PHE 241 HB3 -0.08 0.02 0.10 -0.04 3.06 3.06 1w0pA1 PHE 241 HD2 0.00 0.06 -0.23 -0.04 7.28 7.07 1w0pA1 PHE 241 HE2 0.14 -0.01 -0.24 -0.04 7.38 7.23 1w0pA1 PHE 241 HZ 0.46 -0.06 -0.24 -0.04 7.32 7.44 1w0pA1 ALA 242 H -0.23 0.53 0.36 -0.55 8.40 8.51 1w0pA1 ALA 242 HA -0.16 0.38 0.40 -0.75 4.34 4.21 1w0pA1 ALA 242 HB3 -0.78 -0.00 -0.23 -0.04 1.41 0.36 1w0pA1 GLU 243 H -0.17 0.80 0.33 -0.55 8.60 9.01 1w0pA1 GLU 243 HA -0.12 0.20 1.04 -0.75 4.29 4.66 1w0pA1 GLU 243 HB2 -0.09 -0.03 0.20 -0.04 2.09 2.13 1w0pA1 GLU 243 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.94 1w0pA1 GLU 243 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1w0pA1 GLU 243 HG3 -0.04 0.10 0.03 -0.04 2.34 2.39 1w0pA1 LYS 244 H -0.12 0.63 0.25 -0.55 8.42 8.61 1w0pA1 LYS 244 HA -0.11 0.06 0.59 -0.75 4.32 4.10 1w0pA1 LYS 244 HB2 -0.12 0.00 -0.05 -0.04 1.87 1.66 1w0pA1 LYS 244 HB3 -0.09 -0.09 0.11 -0.04 1.79 1.68 1w0pA1 LYS 244 HG2 -0.06 -0.02 -0.06 -0.04 1.46 1.27 1w0pA1 LYS 244 HG3 -0.05 0.01 -0.22 -0.04 1.46 1.16 1w0pA1 LYS 244 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 1w0pA1 LYS 244 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.51 1w0pA1 LYS 244 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1w0pA1 LYS 244 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.84 1w0pA1 ARG 245 H -0.06 0.19 0.02 -0.55 8.46 8.05 1w0pA1 ARG 245 HA -0.03 0.21 0.83 -0.75 4.34 4.59 1w0pA1 ARG 245 HB2 -0.06 0.05 0.02 -0.04 1.90 1.87 1w0pA1 ARG 245 HB3 -0.05 0.03 -0.15 -0.04 1.80 1.59 1w0pA1 ARG 245 HG2 -0.05 0.05 -0.23 -0.04 1.67 1.40 1w0pA1 ARG 245 HG3 -0.07 -0.01 -0.32 -0.04 1.67 1.23 1w0pA1 ARG 245 HD2 -0.08 0.12 0.01 -0.04 3.22 3.22 1w0pA1 ARG 245 HD3 -0.07 0.00 -0.13 -0.04 3.22 2.99 1w0pA1 VAL 246 H -0.02 0.53 0.06 -0.55 8.24 8.25 1w0pA1 VAL 246 HA -0.02 0.01 0.56 -0.75 4.13 3.92 1w0pA1 VAL 246 HB -0.02 0.11 0.28 -0.04 2.12 2.46 1w0pA1 VAL 246 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1w0pA1 VAL 246 HG23 -0.02 -0.01 0.00 -0.04 0.95 0.88 1w0pA1 GLY 247 H -0.02 0.15 0.24 -0.55 8.43 8.24 1w0pA1 GLY 247 HA2 -0.02 -0.06 0.39 -0.51 4.01 3.81 1w0pA1 GLY 247 HA3 -0.02 0.42 0.92 -0.51 4.01 4.82 1w0pA1 GLY 248 H -0.03 0.26 -0.48 -0.55 8.43 7.63 1w0pA1 GLY 248 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 1w0pA1 GLY 248 HA3 -0.04 0.01 0.41 -0.51 4.01 3.88 1w0pA1 GLY 249 H -0.06 0.07 0.07 -0.55 8.43 7.97 1w0pA1 GLY 249 HA2 -0.06 -0.08 0.32 -0.51 4.01 3.68 1w0pA1 GLY 249 HA3 -0.05 0.20 0.47 -0.51 4.01 4.12 1w0pA1 ASP 250 H -0.08 0.04 0.07 -0.55 8.40 7.88 1w0pA1 ASP 250 HA -0.10 0.06 0.36 -0.75 4.63 4.19 1w0pA1 ASP 250 HB2 -0.11 -0.00 0.01 -0.04 2.71 2.56 1w0pA1 ASP 250 HB3 -0.15 0.05 0.04 -0.04 2.70 2.60 1w0pA1 PRO 251 HA -0.12 0.08 0.31 -0.51 4.44 4.21 1w0pA1 PRO 251 HB2 -0.58 0.08 -0.18 -0.04 2.28 1.56 1w0pA1 PRO 251 HB3 -0.09 0.07 -0.11 -0.04 2.02 1.84 1w0pA1 PRO 251 HG2 -0.58 -0.07 -0.04 -0.04 2.03 1.30 1w0pA1 PRO 251 HG3 -0.27 0.03 -0.07 -0.04 2.03 1.68 1w0pA1 PRO 251 HD2 -0.17 0.01 0.16 -0.04 3.68 3.64 1w0pA1 PRO 251 HD3 -0.10 0.16 0.10 -0.04 3.65 3.77 1w0pA1 GLY 252 H -0.10 0.23 -0.02 -0.55 8.43 8.00 1w0pA1 GLY 252 HA2 -0.09 0.03 -0.17 -0.51 4.01 3.26 1w0pA1 GLY 252 HA3 -0.19 0.02 0.43 -0.51 4.01 3.76 1w0pA1 ALA 253 H -0.08 0.13 -0.16 -0.55 8.40 7.74 1w0pA1 ALA 253 HA -0.05 0.08 0.69 -0.75 4.34 4.30 1w0pA1 ALA 253 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1w0pA1 LEU 254 H -0.03 0.11 0.18 -0.55 8.37 8.09 1w0pA1 LEU 254 HA -0.02 0.15 0.35 -0.75 4.35 4.07 1w0pA1 LEU 254 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 1w0pA1 LEU 254 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 1w0pA1 LEU 254 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1w0pA1 LEU 254 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 1w0pA1 LEU 254 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 1w0pA1 SER 255 H -0.03 -0.03 -0.26 -0.55 8.46 7.60 1w0pA1 SER 255 HA -0.02 0.12 0.51 -0.75 4.49 4.34 1w0pA1 SER 255 HB2 -0.02 0.02 0.14 -0.04 3.95 4.04 1w0pA1 SER 255 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 1w0pA1 ASN 256 H -0.03 0.44 -0.50 -0.55 8.53 7.89 1w0pA1 ASN 256 HA -0.02 0.30 0.90 -0.75 4.76 5.19 1w0pA1 ASN 256 HB2 -0.03 -0.13 -0.27 -0.04 2.88 2.42 1w0pA1 ASN 256 HB3 -0.03 0.15 -0.40 -0.04 2.79 2.47 1w0pA1 ASN 256 HD21 -0.06 0.26 -0.39 -0.04 7.03 6.79 1w0pA1 ASN 256 HD22 -0.05 0.41 -0.30 -0.04 7.74 7.76 1w0pA1 THR 257 H -0.01 0.52 0.17 -0.55 8.28 8.41 1w0pA1 THR 257 HA 0.01 0.22 0.77 -0.75 4.39 4.65 1w0pA1 THR 257 HB -0.00 -0.11 0.20 -0.04 4.32 4.36 1w0pA1 THR 257 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1w0pA1 ASN 258 H 0.04 0.18 0.17 -0.55 8.53 8.38 1w0pA1 ASN 258 HA 0.00 0.33 1.20 -0.75 4.76 5.54 1w0pA1 ASN 258 HB2 0.05 -0.12 0.13 -0.04 2.88 2.90 1w0pA1 ASN 258 HB3 0.02 0.10 0.03 -0.04 2.79 2.89 1w0pA1 ASN 258 HD21 -0.05 0.36 -0.37 -0.04 7.03 6.93 1w0pA1 ASN 258 HD22 -0.03 -0.09 -0.16 -0.04 7.74 7.42 1w0pA1 ASP 259 H -0.02 0.56 0.40 -0.55 8.40 8.79 1w0pA1 ASP 259 HA 0.08 0.16 0.84 -0.75 4.63 4.96 1w0pA1 ASP 259 HB2 -0.07 0.03 0.01 -0.04 2.71 2.63 1w0pA1 ASP 259 HB3 -0.16 -0.17 0.08 -0.04 2.70 2.40 1w0pA1 ILE 260 H -0.33 0.03 0.15 -0.55 8.25 7.56 1w0pA1 ILE 260 HA -0.18 0.31 0.99 -0.75 4.18 4.55 1w0pA1 ILE 260 HB -0.62 -0.14 0.06 -0.04 1.89 1.14 1w0pA1 ILE 260 HG12 -0.35 -0.10 -0.19 -0.04 1.49 0.81 1w0pA1 ILE 260 HG13 -0.79 0.06 -0.19 -0.04 1.21 0.25 1w0pA1 ILE 260 HG23 -0.22 0.04 -0.15 -0.04 0.93 0.56 1w0pA1 ILE 260 HD13 -0.04 0.05 -0.36 -0.04 0.88 0.49 1w0pA1 ILE 261 H -0.22 0.66 0.35 -0.55 8.25 8.50 1w0pA1 ILE 261 HA -0.20 0.30 1.18 -0.75 4.18 4.71 1w0pA1 ILE 261 HB -0.10 0.02 -0.05 -0.04 1.89 1.72 1w0pA1 ILE 261 HG12 -0.29 -0.04 -0.24 -0.04 1.49 0.89 1w0pA1 ILE 261 HG13 -0.61 -0.01 -0.20 -0.04 1.21 0.35 1w0pA1 ILE 261 HG23 -0.12 -0.03 -0.28 -0.04 0.93 0.46 1w0pA1 ILE 261 HD13 -0.25 0.00 -0.22 -0.04 0.88 0.38 1w0pA1 THR 262 H -0.11 0.39 0.37 -0.55 8.28 8.39 1w0pA1 THR 262 HA -0.10 0.30 0.90 -0.75 4.39 4.73 1w0pA1 THR 262 HB -0.23 -0.00 -0.19 -0.04 4.32 3.86 1w0pA1 THR 262 HG23 -0.37 -0.00 -0.11 -0.04 1.22 0.70 1w0pA1 ARG 263 H -0.07 0.58 0.30 -0.55 8.46 8.72 1w0pA1 ARG 263 HA 0.07 0.19 0.62 -0.75 4.34 4.46 1w0pA1 ARG 263 HB2 -0.34 -0.04 -0.06 -0.04 1.90 1.42 1w0pA1 ARG 263 HB3 0.10 0.03 -0.06 -0.04 1.80 1.82 1w0pA1 ARG 263 HG2 0.00 0.07 -0.16 -0.04 1.67 1.55 1w0pA1 ARG 263 HG3 0.07 -0.12 -0.43 -0.04 1.67 1.15 1w0pA1 ARG 263 HD2 -0.28 -0.01 -0.03 -0.04 3.22 2.86 1w0pA1 ARG 263 HD3 -0.76 -0.01 -0.09 -0.04 3.22 2.32 1w0pA1 THR 264 H 0.15 0.16 0.15 -0.55 8.28 8.19 1w0pA1 THR 264 HA 0.14 0.35 1.26 -0.75 4.39 5.39 1w0pA1 THR 264 HB 0.04 -0.05 0.05 -0.04 4.32 4.32 1w0pA1 THR 264 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1w0pA1 SER 265 H -0.25 0.71 0.45 -0.55 8.46 8.83 1w0pA1 SER 265 HA -0.44 0.23 1.03 -0.75 4.49 4.55 1w0pA1 SER 265 HB2 -2.40 0.14 -0.05 -0.04 3.95 1.60 1w0pA1 SER 265 HB3 -1.15 -0.00 0.15 -0.04 3.93 2.89 1w0pA1 ARG 266 H -0.25 0.17 0.19 -0.55 8.46 8.02 1w0pA1 ARG 266 HA -0.14 0.22 0.86 -0.75 4.34 4.53 1w0pA1 ARG 266 HB2 -0.10 -0.01 0.02 -0.04 1.90 1.77 1w0pA1 ARG 266 HB3 -0.08 0.06 0.11 -0.04 1.80 1.85 1w0pA1 ARG 266 HG2 -0.04 0.06 -0.18 -0.04 1.67 1.47 1w0pA1 ARG 266 HG3 -0.06 -0.06 -0.24 -0.04 1.67 1.27 1w0pA1 ARG 266 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 1w0pA1 ARG 266 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1w0pA1 ASP 267 H -0.29 -0.05 0.09 -0.55 8.40 7.60 1w0pA1 ASP 267 HA -0.14 0.34 0.98 -0.75 4.63 5.06 1w0pA1 ASP 267 HB2 -0.14 0.07 0.19 -0.04 2.71 2.79 1w0pA1 ASP 267 HB3 -0.14 0.07 -0.02 -0.04 2.70 2.57 1w0pA1 GLY 268 H -0.21 0.72 -0.04 -0.55 8.43 8.35 1w0pA1 GLY 268 HA2 -0.13 0.03 0.21 -0.51 4.01 3.61 1w0pA1 GLY 268 HA3 -0.11 0.13 0.46 -0.51 4.01 3.98 1w0pA1 GLY 269 H -0.48 -0.05 -0.15 -0.55 8.43 7.19 1w0pA1 GLY 269 HA2 -0.96 0.01 0.13 -0.51 4.01 2.68 1w0pA1 GLY 269 HA3 -0.07 0.20 0.55 -0.51 4.01 4.18 1w0pA1 ILE 270 H -0.33 -0.05 -0.29 -0.55 8.25 7.03 1w0pA1 ILE 270 HA -0.06 0.23 0.56 -0.75 4.18 4.15 1w0pA1 ILE 270 HB -0.18 -0.11 0.07 -0.04 1.89 1.62 1w0pA1 ILE 270 HG12 -0.13 0.04 -0.21 -0.04 1.49 1.15 1w0pA1 ILE 270 HG13 -0.11 -0.01 -0.05 -0.04 1.21 1.00 1w0pA1 ILE 270 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.64 1w0pA1 ILE 270 HD13 -0.07 0.02 -0.19 -0.04 0.88 0.60 1w0pA1 THR 271 H -0.36 -0.04 0.09 -0.55 8.28 7.41 1w0pA1 THR 271 HA -0.06 0.28 0.89 -0.75 4.39 4.75 1w0pA1 THR 271 HB -0.08 0.08 0.04 -0.04 4.32 4.31 1w0pA1 THR 271 HG23 -0.10 0.01 -0.09 -0.04 1.22 1.00 1w0pA1 TRP 272 H 0.14 0.26 0.14 -0.55 7.97 7.96 1w0pA1 TRP 272 HA -0.08 0.21 0.93 -0.75 4.62 4.92 1w0pA1 TRP 272 HB2 -0.13 0.04 -0.03 -0.04 3.23 3.06 1w0pA1 TRP 272 HB3 -0.14 0.01 -0.09 -0.04 3.23 2.97 1w0pA1 TRP 272 HD1 -0.12 0.05 -0.29 -0.04 7.22 6.82 1w0pA1 TRP 272 HE1 -0.11 0.26 -0.33 -0.04 10.20 9.98 1w0pA1 TRP 272 HE3 -0.14 -0.07 -0.61 -0.04 7.59 6.72 1w0pA1 TRP 272 HZ2 -0.09 0.09 -0.14 -0.04 7.44 7.27 1w0pA1 TRP 272 HZ3 -0.13 0.05 -0.22 -0.04 7.13 6.80 1w0pA1 TRP 272 HH2 -0.08 -0.01 -0.24 -0.04 7.19 6.82 1w0pA1 ASP 273 H 0.14 0.46 0.28 -0.55 8.40 8.73 1w0pA1 ASP 273 HA 0.05 0.12 0.65 -0.75 4.63 4.70 1w0pA1 ASP 273 HB2 0.06 -0.10 0.21 -0.04 2.71 2.84 1w0pA1 ASP 273 HB3 0.04 0.01 0.12 -0.04 2.70 2.83 1w0pA1 THR 274 H 0.05 0.07 0.15 -0.55 8.28 8.00 1w0pA1 THR 274 HA 0.03 0.05 0.43 -0.75 4.39 4.14 1w0pA1 THR 274 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1w0pA1 THR 274 HG23 0.01 0.07 -0.02 -0.04 1.22 1.24 1w0pA1 GLU 275 H 0.01 0.07 0.19 -0.55 8.60 8.33 1w0pA1 GLU 275 HA 0.05 0.18 0.49 -0.75 4.29 4.25 1w0pA1 GLU 275 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1w0pA1 GLU 275 HB3 0.02 -0.06 0.12 -0.04 1.99 2.03 1w0pA1 GLU 275 HG2 0.02 -0.05 -0.25 -0.04 2.34 2.01 1w0pA1 GLU 275 HG3 0.19 0.03 -0.07 -0.04 2.34 2.45 1w0pA1 LEU 276 H -0.02 0.58 0.41 -0.55 8.37 8.80 1w0pA1 LEU 276 HA -0.05 0.13 0.95 -0.75 4.35 4.63 1w0pA1 LEU 276 HB2 -0.01 0.10 -0.04 -0.04 1.64 1.65 1w0pA1 LEU 276 HB3 -0.11 0.01 0.13 -0.04 1.64 1.62 1w0pA1 LEU 276 HG -0.24 -0.04 -0.49 -0.04 1.64 0.82 1w0pA1 LEU 276 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1w0pA1 LEU 276 HD23 -0.20 -0.00 -0.11 -0.04 0.89 0.54 1w0pA1 ASN 277 H -0.10 0.20 0.13 -0.55 8.53 8.22 1w0pA1 ASN 277 HA -0.18 0.21 0.77 -0.75 4.76 4.81 1w0pA1 ASN 277 HB2 -0.09 0.06 0.06 -0.04 2.88 2.87 1w0pA1 ASN 277 HB3 -0.10 0.01 0.19 -0.04 2.79 2.85 1w0pA1 ASN 277 HD21 -0.08 0.04 -0.04 -0.04 7.03 6.91 1w0pA1 ASN 277 HD22 -0.07 0.06 -0.03 -0.04 7.74 7.67 1w0pA1 LEU 278 H -0.32 0.70 0.34 -0.55 8.37 8.55 1w0pA1 LEU 278 HA -0.31 0.14 0.51 -0.75 4.35 3.93 1w0pA1 LEU 278 HB2 -0.50 0.02 0.01 -0.04 1.64 1.13 1w0pA1 LEU 278 HB3 -0.43 0.01 -0.03 -0.04 1.64 1.15 1w0pA1 LEU 278 HG -0.54 0.07 -0.14 -0.04 1.64 0.99 1w0pA1 LEU 278 HD13 -0.67 0.00 -0.18 -0.04 0.93 0.04 1w0pA1 LEU 278 HD23 -1.09 0.00 -0.14 -0.04 0.89 -0.38 1w0pA1 THR 279 H -0.38 0.09 -0.01 -0.55 8.28 7.44 1w0pA1 THR 279 HA -0.49 0.31 0.96 -0.75 4.39 4.42 1w0pA1 THR 279 HB -1.73 0.09 0.01 -0.04 4.32 2.64 1w0pA1 THR 279 HG23 -1.08 0.03 -0.15 -0.04 1.22 -0.02 1w0pA1 GLU 280 H -0.20 0.12 -0.18 -0.55 8.60 7.79 1w0pA1 GLU 280 HA -0.06 0.12 0.30 -0.75 4.29 3.90 1w0pA1 GLU 280 HB2 -0.09 -0.03 0.05 -0.04 2.09 1.98 1w0pA1 GLU 280 HB3 -0.09 0.06 0.01 -0.04 1.99 1.93 1w0pA1 GLU 280 HG2 -0.04 0.02 -0.19 -0.04 2.34 2.08 1w0pA1 GLU 280 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.30 1w0pA1 GLN 281 H -0.12 0.14 -0.43 -0.55 8.47 7.52 1w0pA1 GLN 281 HA -0.03 0.07 0.31 -0.75 4.36 3.96 1w0pA1 GLN 281 HB2 -0.05 0.00 0.03 -0.04 2.15 2.09 1w0pA1 GLN 281 HB3 -0.08 0.07 -0.03 -0.04 2.02 1.94 1w0pA1 GLN 281 HG2 -0.02 0.03 -0.21 -0.04 2.40 2.16 1w0pA1 GLN 281 HG3 -0.01 -0.02 0.07 -0.04 2.39 2.38 1w0pA1 GLN 281 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1w0pA1 GLN 281 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1w0pA1 ILE 282 H -0.13 0.44 -0.47 -0.55 8.25 7.54 1w0pA1 ILE 282 HA 0.03 0.17 0.89 -0.75 4.18 4.52 1w0pA1 ILE 282 HB -0.06 -0.01 0.16 -0.04 1.89 1.94 1w0pA1 ILE 282 HG12 -0.33 -0.06 0.03 -0.04 1.49 1.09 1w0pA1 ILE 282 HG13 -0.37 0.09 -0.09 -0.04 1.21 0.80 1w0pA1 ILE 282 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1w0pA1 ILE 282 HD13 -0.58 -0.01 -0.06 -0.04 0.88 0.18 1w0pA1 ASN 283 H 0.04 0.49 -0.37 -0.55 8.53 8.14 1w0pA1 ASN 283 HA 0.32 0.05 0.64 -0.75 4.76 5.02 1w0pA1 ASN 283 HB2 0.34 0.11 -0.24 -0.04 2.88 3.06 1w0pA1 ASN 283 HB3 0.10 -0.01 0.09 -0.04 2.79 2.94 1w0pA1 ASN 283 HD21 0.20 0.49 0.02 -0.04 7.03 7.70 1w0pA1 ASN 283 HD22 0.26 -0.07 -0.13 -0.04 7.74 7.76 1w0pA1 VAL 284 H 0.07 0.18 -0.10 -0.55 8.24 7.84 1w0pA1 VAL 284 HA 0.01 0.15 0.36 -0.75 4.13 3.90 1w0pA1 VAL 284 HB 0.01 0.01 0.07 -0.04 2.12 2.17 1w0pA1 VAL 284 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 1w0pA1 VAL 284 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 1w0pA1 SER 285 H -0.03 -0.00 -0.29 -0.55 8.46 7.59 1w0pA1 SER 285 HA -0.03 0.28 0.93 -0.75 4.49 4.92 1w0pA1 SER 285 HB2 -0.05 0.05 0.15 -0.04 3.95 4.05 1w0pA1 SER 285 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.83 1w0pA1 ASP 286 H -0.01 0.44 -0.18 -0.55 8.40 8.10 1w0pA1 ASP 286 HA 0.00 0.07 0.35 -0.75 4.63 4.29 1w0pA1 ASP 286 HB2 -0.03 0.15 -0.04 -0.04 2.71 2.75 1w0pA1 ASP 286 HB3 -0.02 0.04 0.20 -0.04 2.70 2.89 1w0pA1 GLU 287 H -0.23 -0.07 -0.20 -0.55 8.60 7.56 1w0pA1 GLU 287 HA -0.21 0.22 0.65 -0.75 4.29 4.19 1w0pA1 GLU 287 HB2 -0.87 -0.05 0.01 -0.04 2.09 1.14 1w0pA1 GLU 287 HB3 -0.57 0.00 0.12 -0.04 1.99 1.50 1w0pA1 GLU 287 HG2 -0.18 0.08 -0.04 -0.04 2.34 2.16 1w0pA1 GLU 287 HG3 -0.19 -0.06 -0.20 -0.04 2.34 1.84 1w0pA1 PHE 288 H -0.06 0.03 -0.11 -0.55 8.34 7.64 1w0pA1 PHE 288 HA -0.07 0.19 1.14 -0.75 4.62 5.13 1w0pA1 PHE 288 HB2 -0.15 -0.07 -0.06 -0.04 3.15 2.84 1w0pA1 PHE 288 HB3 -0.48 0.12 0.11 -0.04 3.06 2.77 1w0pA1 PHE 288 HD2 -0.01 0.07 -0.02 -0.04 7.28 7.27 1w0pA1 PHE 288 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1w0pA1 PHE 288 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.25 1w0pA1 ASP 289 H 0.08 0.66 0.21 -0.55 8.40 8.79 1w0pA1 ASP 289 HA 0.10 0.15 0.91 -0.75 4.63 5.03 1w0pA1 ASP 289 HB2 0.13 0.02 -0.03 -0.04 2.71 2.78 1w0pA1 ASP 289 HB3 0.08 0.02 -0.03 -0.04 2.70 2.73 1w0pA1 PHE 290 H 0.24 0.55 0.10 -0.55 8.34 8.67 1w0pA1 PHE 290 HA 0.10 0.40 1.02 -0.75 4.62 5.38 1w0pA1 PHE 290 HB2 -0.10 -0.18 -0.01 -0.04 3.15 2.82 1w0pA1 PHE 290 HB3 -0.08 0.03 -0.04 -0.04 3.06 2.93 1w0pA1 PHE 290 HD2 0.01 0.11 -0.17 -0.04 7.28 7.19 1w0pA1 PHE 290 HE2 -0.38 -0.02 -0.16 -0.04 7.38 6.77 1w0pA1 PHE 290 HZ -0.46 0.12 -0.08 -0.04 7.32 6.85 1w0pA1 SER 291 H 0.28 0.55 0.24 -0.55 8.46 8.98 1w0pA1 SER 291 HA 0.12 0.14 0.62 -0.75 4.49 4.62 1w0pA1 SER 291 HB2 0.15 -0.08 0.07 -0.04 3.95 4.04 1w0pA1 SER 291 HB3 0.24 0.03 -0.36 -0.04 3.93 3.80 1w0pA1 ASP 292 H 0.09 0.11 0.07 -0.55 8.40 8.12 1w0pA1 ASP 292 HA 0.06 0.10 0.27 -0.75 4.63 4.31 1w0pA1 ASP 292 HB2 0.12 -0.04 -0.09 -0.04 2.71 2.66 1w0pA1 ASP 292 HB3 0.06 0.27 -0.24 -0.04 2.70 2.75 1w0pA1 PRO 293 HA -0.00 0.13 0.47 -0.51 4.44 4.53 1w0pA1 PRO 293 HB2 -0.05 0.00 -0.03 -0.04 2.28 2.16 1w0pA1 PRO 293 HB3 -0.10 -0.04 -0.04 -0.04 2.02 1.79 1w0pA1 PRO 293 HG2 -0.00 0.02 -0.13 -0.04 2.03 1.88 1w0pA1 PRO 293 HG3 -0.04 -0.03 -0.13 -0.04 2.03 1.79 1w0pA1 PRO 293 HD2 0.02 0.22 0.09 -0.04 3.68 3.97 1w0pA1 PRO 293 HD3 0.02 -0.09 0.03 -0.04 3.65 3.56 1w0pA1 ARG 294 H -0.15 0.65 0.34 -0.55 8.46 8.74 1w0pA1 ARG 294 HA -0.09 0.55 0.97 -0.75 4.34 5.03 1w0pA1 ARG 294 HB2 -0.21 0.21 -0.11 -0.04 1.90 1.75 1w0pA1 ARG 294 HB3 -0.49 -0.18 0.23 -0.04 1.80 1.33 1w0pA1 ARG 294 HG2 -0.57 -0.19 -0.10 -0.04 1.67 0.77 1w0pA1 ARG 294 HG3 -0.09 -0.02 -0.27 -0.04 1.67 1.25 1w0pA1 ARG 294 HD2 -0.09 0.24 -0.35 -0.04 3.22 2.98 1w0pA1 ARG 294 HD3 0.03 -0.07 -0.14 -0.04 3.22 3.00 1w0pA1 PRO 295 HA -0.08 0.17 0.72 -0.51 4.44 4.73 1w0pA1 PRO 295 HB2 0.09 -0.04 -0.20 -0.04 2.28 2.09 1w0pA1 PRO 295 HB3 -0.57 -0.02 -0.14 -0.04 2.02 1.25 1w0pA1 PRO 295 HG2 0.12 0.00 -0.02 -0.04 2.03 2.09 1w0pA1 PRO 295 HG3 0.17 -0.00 -0.24 -0.04 2.03 1.92 1w0pA1 PRO 295 HD2 -0.02 0.52 0.23 -0.04 3.68 4.38 1w0pA1 PRO 295 HD3 -0.37 0.04 -0.33 -0.04 3.65 2.95 1w0pA1 ILE 296 H 0.10 0.47 0.24 -0.55 8.25 8.51 1w0pA1 ILE 296 HA 0.19 0.24 0.84 -0.75 4.18 4.70 1w0pA1 ILE 296 HB 0.17 0.01 0.09 -0.04 1.89 2.12 1w0pA1 ILE 296 HG12 0.24 -0.10 -0.18 -0.04 1.49 1.41 1w0pA1 ILE 296 HG13 0.15 0.10 -0.38 -0.04 1.21 1.04 1w0pA1 ILE 296 HG23 0.16 -0.03 -0.34 -0.04 0.93 0.67 1w0pA1 ILE 296 HD13 0.42 -0.00 -0.14 -0.04 0.88 1.11 1w0pA1 TYR 297 H 0.25 0.25 0.16 -0.55 8.29 8.39 1w0pA1 TYR 297 HA 0.07 0.22 1.02 -0.75 4.56 5.11 1w0pA1 TYR 297 HB2 -0.01 -0.01 -0.01 -0.04 3.06 2.99 1w0pA1 TYR 297 HB3 0.11 0.02 0.20 -0.04 2.98 3.27 1w0pA1 TYR 297 HD2 0.07 0.05 -0.11 -0.04 7.15 7.12 1w0pA1 TYR 297 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 1w0pA1 ASP 298 H -0.46 0.68 0.29 -0.55 8.40 8.37 1w0pA1 ASP 298 HA -0.23 0.24 0.91 -0.75 4.63 4.80 1w0pA1 ASP 298 HB2 -0.10 0.11 -0.04 -0.04 2.71 2.63 1w0pA1 ASP 298 HB3 -0.18 -0.09 0.19 -0.04 2.70 2.58 1w0pA1 PRO 299 HA -0.20 0.01 0.53 -0.51 4.44 4.27 1w0pA1 PRO 299 HB2 -0.01 0.08 0.02 -0.04 2.28 2.32 1w0pA1 PRO 299 HB3 0.11 0.02 0.11 -0.04 2.02 2.21 1w0pA1 PRO 299 HG2 0.06 0.10 0.10 -0.04 2.03 2.24 1w0pA1 PRO 299 HG3 0.20 0.03 0.06 -0.04 2.03 2.28 1w0pA1 PRO 299 HD2 -0.09 0.09 0.23 -0.04 3.68 3.87 1w0pA1 PRO 299 HD3 -0.16 0.41 0.28 -0.04 3.65 4.14 1w0pA1 SER 300 H -0.12 0.13 -0.18 -0.55 8.46 7.74 1w0pA1 SER 300 HA -0.04 0.12 0.41 -0.75 4.49 4.23 1w0pA1 SER 300 HB2 -0.05 0.05 0.06 -0.04 3.95 3.97 1w0pA1 SER 300 HB3 -0.05 -0.00 0.08 -0.04 3.93 3.92 1w0pA1 SER 301 H -0.12 0.08 -0.27 -0.55 8.46 7.60 1w0pA1 SER 301 HA -0.05 0.25 0.87 -0.75 4.49 4.80 1w0pA1 SER 301 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 1w0pA1 SER 301 HB3 -0.05 0.03 -0.09 -0.04 3.93 3.78 1w0pA1 ASN 302 H -0.14 0.12 -0.02 -0.55 8.53 7.95 1w0pA1 ASN 302 HA 0.01 -0.03 0.38 -0.75 4.76 4.36 1w0pA1 ASN 302 HB2 0.03 0.07 -0.09 -0.04 2.88 2.85 1w0pA1 ASN 302 HB3 -0.00 0.12 0.20 -0.04 2.79 3.07 1w0pA1 ASN 302 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 1w0pA1 ASN 302 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1w0pA1 THR 303 H -0.18 0.28 0.15 -0.55 8.28 7.98 1w0pA1 THR 303 HA -0.01 0.18 1.04 -0.75 4.39 4.85 1w0pA1 THR 303 HB -0.01 0.06 0.01 -0.04 4.32 4.34 1w0pA1 THR 303 HG23 -0.06 0.02 -0.24 -0.04 1.22 0.90 1w0pA1 VAL 304 H 0.07 0.50 0.32 -0.55 8.24 8.58 1w0pA1 VAL 304 HA 0.18 0.29 1.04 -0.75 4.13 4.89 1w0pA1 VAL 304 HB 0.16 -0.05 0.08 -0.04 2.12 2.26 1w0pA1 VAL 304 HG13 0.33 0.01 -0.30 -0.04 0.97 0.97 1w0pA1 VAL 304 HG23 0.28 -0.01 -0.23 -0.04 0.95 0.95 1w0pA1 LEU 305 H 0.13 0.69 0.27 -0.55 8.37 8.92 1w0pA1 LEU 305 HA 0.24 0.26 1.04 -0.75 4.35 5.13 1w0pA1 LEU 305 HB2 0.09 -0.04 -0.06 -0.04 1.64 1.59 1w0pA1 LEU 305 HB3 0.14 -0.02 0.13 -0.04 1.64 1.85 1w0pA1 LEU 305 HG -0.00 0.00 -0.09 -0.04 1.64 1.51 1w0pA1 LEU 305 HD13 0.10 0.00 -0.40 -0.04 0.93 0.60 1w0pA1 LEU 305 HD23 0.18 0.05 -0.15 -0.04 0.89 0.93 1w0pA1 VAL 306 H 0.33 0.61 0.24 -0.55 8.24 8.87 1w0pA1 VAL 306 HA -0.06 0.26 0.92 -0.75 4.13 4.49 1w0pA1 VAL 306 HB -0.22 -0.06 -0.17 -0.04 2.12 1.64 1w0pA1 VAL 306 HG13 0.32 0.02 -0.04 -0.04 0.97 1.23 1w0pA1 VAL 306 HG23 -0.46 0.03 -0.33 -0.04 0.95 0.14 1w0pA1 SER 307 H -0.20 0.58 0.22 -0.55 8.46 8.51 1w0pA1 SER 307 HA -0.31 0.28 1.09 -0.75 4.49 4.80 1w0pA1 SER 307 HB2 -0.68 0.07 0.11 -0.04 3.95 3.40 1w0pA1 SER 307 HB3 -0.42 -0.01 0.04 -0.04 3.93 3.50 1w0pA1 TYR 308 H -0.57 0.59 0.41 -0.55 8.29 8.17 1w0pA1 TYR 308 HA -0.08 0.35 0.72 -0.75 4.56 4.80 1w0pA1 TYR 308 HB2 0.04 0.06 -0.02 -0.04 3.06 3.10 1w0pA1 TYR 308 HB3 -0.06 0.00 -0.21 -0.04 2.98 2.67 1w0pA1 TYR 308 HD2 0.03 0.04 -0.46 -0.04 7.15 6.73 1w0pA1 TYR 308 HE2 -0.19 -0.01 -0.19 -0.04 6.85 6.41 1w0pA1 ALA 309 H 0.14 0.54 0.32 -0.55 8.40 8.85 1w0pA1 ALA 309 HA -0.16 0.28 1.13 -0.75 4.34 4.83 1w0pA1 ALA 309 HB3 -0.30 -0.02 0.17 -0.04 1.41 1.23 1w0pA1 ARG 310 H -0.44 0.59 0.45 -0.55 8.46 8.51 1w0pA1 ARG 310 HA -0.83 0.18 1.01 -0.75 4.34 3.95 1w0pA1 ARG 310 HB2 -0.35 -0.09 -0.04 -0.04 1.90 1.38 1w0pA1 ARG 310 HB3 -0.31 -0.01 0.08 -0.04 1.80 1.52 1w0pA1 ARG 310 HG2 -0.77 0.11 -0.13 -0.04 1.67 0.84 1w0pA1 ARG 310 HG3 -1.64 -0.04 0.04 -0.04 1.67 -0.02 1w0pA1 ARG 310 HD2 -2.32 -0.04 -0.04 -0.04 3.22 0.78 1w0pA1 ARG 310 HD3 -0.79 -0.08 -0.06 -0.04 3.22 2.26 1w0pA1 TRP 311 H -0.28 0.52 0.35 -0.55 7.97 8.01 1w0pA1 TRP 311 HA -0.11 0.16 0.72 -0.75 4.62 4.64 1w0pA1 TRP 311 HB2 -0.09 -0.12 -0.08 -0.04 3.23 2.90 1w0pA1 TRP 311 HB3 -0.07 0.27 0.14 -0.04 3.23 3.53 1w0pA1 TRP 311 HD1 -0.10 0.06 -0.46 -0.04 7.22 6.68 1w0pA1 TRP 311 HE1 -0.02 -0.08 -0.22 -0.04 10.20 9.83 1w0pA1 TRP 311 HE3 -0.08 0.16 0.07 -0.04 7.59 7.71 1w0pA1 TRP 311 HZ2 -0.01 -0.05 -0.10 -0.04 7.44 7.23 1w0pA1 TRP 311 HZ3 -0.07 0.08 -0.18 -0.04 7.13 6.92 1w0pA1 TRP 311 HH2 -0.03 0.01 -0.21 -0.04 7.19 6.92 1w0pA1 PRO 312 HA 0.25 0.18 0.67 -0.51 4.44 5.02 1w0pA1 PRO 312 HB2 0.06 -0.07 0.08 -0.04 2.28 2.31 1w0pA1 PRO 312 HB3 0.11 0.04 0.17 -0.04 2.02 2.30 1w0pA1 PRO 312 HG2 0.09 0.05 0.16 -0.04 2.03 2.29 1w0pA1 PRO 312 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 1w0pA1 PRO 312 HD2 0.29 0.19 0.24 -0.04 3.68 4.35 1w0pA1 PRO 312 HD3 0.10 0.06 -0.06 -0.04 3.65 3.71 1w0pA1 THR 313 H 0.01 0.63 0.23 -0.55 8.28 8.60 1w0pA1 THR 313 HA 0.04 -0.05 0.11 -0.75 4.39 3.73 1w0pA1 THR 313 HB -0.02 -0.06 -0.40 -0.04 4.32 3.80 1w0pA1 THR 313 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1w0pA1 ASP 314 H 0.01 0.01 -0.53 -0.55 8.40 7.34 1w0pA1 ASP 314 HA -0.02 0.29 0.59 -0.75 4.63 4.74 1w0pA1 ASP 314 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1w0pA1 ASP 314 HB3 -0.01 -0.01 -0.10 -0.04 2.70 2.53 1w0pA1 ALA 315 H 0.01 0.44 -0.23 -0.55 8.40 8.07 1w0pA1 ALA 315 HA -0.06 0.09 0.50 -0.75 4.34 4.11 1w0pA1 ALA 315 HB3 -0.02 0.03 -0.19 -0.04 1.41 1.19 1w0pA1 ALA 316 H -0.16 0.21 0.01 -0.55 8.40 7.91 1w0pA1 ALA 316 HA -0.17 0.22 0.57 -0.75 4.34 4.20 1w0pA1 ALA 316 HB3 -1.00 0.02 -0.24 -0.04 1.41 0.14 1w0pA1 GLN 317 H -1.19 0.14 0.01 -0.55 8.47 6.89 1w0pA1 GLN 317 HA -0.11 0.13 0.28 -0.75 4.36 3.91 1w0pA1 GLN 317 HB2 -0.47 0.02 0.03 -0.04 2.15 1.69 1w0pA1 GLN 317 HB3 -0.22 -0.03 -0.04 -0.04 2.02 1.69 1w0pA1 GLN 317 HG2 0.02 -0.03 -0.15 -0.04 2.40 2.20 1w0pA1 GLN 317 HG3 0.11 0.05 -0.14 -0.04 2.39 2.37 1w0pA1 GLN 317 HE21 0.07 0.01 -0.11 -0.04 6.97 6.89 1w0pA1 GLN 317 HE22 0.03 -0.04 -0.14 -0.04 7.69 7.50 1w0pA1 ASN 318 H -0.25 0.09 -0.15 -0.55 8.53 7.67 1w0pA1 ASN 318 HA -0.02 0.00 0.37 -0.75 4.76 4.36 1w0pA1 ASN 318 HB2 -0.12 0.06 0.00 -0.04 2.88 2.78 1w0pA1 ASN 318 HB3 -0.05 0.03 -0.04 -0.04 2.79 2.69 1w0pA1 ASN 318 HD21 -0.09 -0.04 -0.02 -0.04 7.03 6.84 1w0pA1 ASN 318 HD22 -0.09 0.05 -0.05 -0.04 7.74 7.60 1w0pA1 GLY 319 H 0.02 0.11 0.19 -0.55 8.43 8.20 1w0pA1 GLY 319 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 1w0pA1 GLY 319 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 1w0pA1 ASP 320 H -0.03 0.37 -0.31 -0.55 8.40 7.88 1w0pA1 ASP 320 HA -0.05 0.04 0.25 -0.75 4.63 4.12 1w0pA1 ASP 320 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 1w0pA1 ASP 320 HB3 -0.07 0.26 0.25 -0.04 2.70 3.10 1w0pA1 ARG 321 H -0.07 0.27 -0.39 -0.55 8.46 7.72 1w0pA1 ARG 321 HA -0.05 0.08 0.40 -0.75 4.34 4.02 1w0pA1 ARG 321 HB2 -0.07 -0.08 0.08 -0.04 1.90 1.78 1w0pA1 ARG 321 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.73 1w0pA1 ARG 321 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 1w0pA1 ARG 321 HG3 -0.04 0.10 -0.00 -0.04 1.67 1.68 1w0pA1 ARG 321 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 1w0pA1 ARG 321 HD3 -0.03 -0.08 -0.00 -0.04 3.22 3.07 1w0pA1 ILE 322 H -0.07 0.27 -0.24 -0.55 8.25 7.67 1w0pA1 ILE 322 HA -0.09 -0.04 0.32 -0.75 4.18 3.62 1w0pA1 ILE 322 HB 0.12 -0.16 -0.27 -0.04 1.89 1.54 1w0pA1 ILE 322 HG12 0.24 -0.06 -0.10 -0.04 1.49 1.53 1w0pA1 ILE 322 HG13 -0.06 0.26 -0.16 -0.04 1.21 1.21 1w0pA1 ILE 322 HG23 0.09 -0.02 -0.36 -0.04 0.93 0.59 1w0pA1 ILE 322 HD13 0.10 -0.03 -0.01 -0.04 0.88 0.90 1w0pA1 LYS 323 H -0.39 0.08 0.22 -0.55 8.42 7.78 1w0pA1 LYS 323 HA -0.48 0.25 0.86 -0.75 4.32 4.19 1w0pA1 LYS 323 HB2 -1.84 -0.13 0.07 -0.04 1.87 -0.07 1w0pA1 LYS 323 HB3 -2.29 0.01 0.11 -0.04 1.79 -0.42 1w0pA1 LYS 323 HG2 -0.39 0.22 -0.27 -0.04 1.46 0.98 1w0pA1 LYS 323 HG3 -0.46 -0.11 -0.00 -0.04 1.46 0.85 1w0pA1 LYS 323 HD2 -0.31 -0.09 0.05 -0.04 1.69 1.30 1w0pA1 LYS 323 HD3 -0.31 0.23 -0.02 -0.04 1.68 1.54 1w0pA1 LYS 323 HE2 0.06 -0.13 0.01 -0.04 2.99 2.89 1w0pA1 LYS 323 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 1w0pA1 PRO 324 HA -0.17 0.19 0.42 -0.51 4.44 4.38 1w0pA1 PRO 324 HB2 0.04 0.33 0.05 -0.04 2.28 2.67 1w0pA1 PRO 324 HB3 -0.05 -0.06 -0.04 -0.04 2.02 1.84 1w0pA1 PRO 324 HG2 0.01 0.04 -0.03 -0.04 2.03 2.01 1w0pA1 PRO 324 HG3 -0.10 0.13 -0.28 -0.04 2.03 1.74 1w0pA1 PRO 324 HD2 -0.39 0.03 0.20 -0.04 3.68 3.48 1w0pA1 PRO 324 HD3 -0.33 0.13 0.26 -0.04 3.65 3.68 1w0pA1 TRP 325 H -0.58 0.00 -0.34 -0.55 7.97 6.50 1w0pA1 TRP 325 HA -0.10 0.21 0.67 -0.75 4.62 4.64 1w0pA1 TRP 325 HB2 -0.09 -0.09 -0.06 -0.04 3.23 2.95 1w0pA1 TRP 325 HB3 -0.12 0.18 -0.47 -0.04 3.23 2.78 1w0pA1 TRP 325 HD1 -0.04 -0.04 -0.20 -0.04 7.22 6.90 1w0pA1 TRP 325 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.07 1w0pA1 TRP 325 HE3 -0.10 0.20 -0.03 -0.04 7.59 7.62 1w0pA1 TRP 325 HZ2 -0.02 -0.03 0.03 -0.04 7.44 7.37 1w0pA1 TRP 325 HZ3 -0.06 -0.01 0.02 -0.04 7.13 7.04 1w0pA1 TRP 325 HH2 -0.03 -0.03 0.03 -0.04 7.19 7.12 1w0pA1 MET 326 H -0.37 0.48 -0.23 -0.55 8.47 7.81 1w0pA1 MET 326 HA 0.01 0.10 0.74 -0.75 4.52 4.62 1w0pA1 MET 326 HB2 -0.22 0.17 0.19 -0.04 2.15 2.25 1w0pA1 MET 326 HB3 -0.05 -0.04 0.10 -0.04 2.03 2.00 1w0pA1 MET 326 HG2 -0.06 -0.01 0.00 -0.04 2.63 2.52 1w0pA1 MET 326 HG3 -0.71 -0.07 -0.04 -0.04 2.56 1.69 1w0pA1 MET 326 HE3 -0.05 0.01 0.01 -0.04 2.10 2.03 1w0pA1 PRO 327 HA -0.02 0.15 0.30 -0.51 4.44 4.35 1w0pA1 PRO 327 HB2 0.18 -0.03 -0.01 -0.04 2.28 2.38 1w0pA1 PRO 327 HB3 0.13 -0.02 0.09 -0.04 2.02 2.18 1w0pA1 PRO 327 HG2 0.23 -0.02 0.08 -0.04 2.03 2.28 1w0pA1 PRO 327 HG3 0.13 0.06 0.08 -0.04 2.03 2.26 1w0pA1 PRO 327 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 1w0pA1 PRO 327 HD3 0.07 0.15 0.29 -0.04 3.65 4.12 1w0pA1 ASN 328 H -0.10 0.40 -0.32 -0.55 8.53 7.96 1w0pA1 ASN 328 HA -0.37 0.28 0.64 -0.75 4.76 4.55 1w0pA1 ASN 328 HB2 -0.17 -0.08 0.17 -0.04 2.88 2.76 1w0pA1 ASN 328 HB3 -0.17 0.16 0.15 -0.04 2.79 2.89 1w0pA1 ASN 328 HD21 -1.05 0.28 0.21 -0.04 7.03 6.43 1w0pA1 ASN 328 HD22 -1.95 0.15 0.25 -0.04 7.74 6.16 1w0pA1 GLY 329 H -0.47 0.40 0.46 -0.55 8.43 8.27 1w0pA1 GLY 329 HA2 -0.22 0.08 0.42 -0.51 4.01 3.78 1w0pA1 GLY 329 HA3 -0.17 -0.00 0.39 -0.51 4.01 3.71 1w0pA1 ILE 330 H -0.25 0.09 0.20 -0.55 8.25 7.74 1w0pA1 ILE 330 HA -0.10 0.36 1.12 -0.75 4.18 4.80 1w0pA1 ILE 330 HB -0.21 -0.09 -0.05 -0.04 1.89 1.50 1w0pA1 ILE 330 HG12 -0.15 0.09 -0.15 -0.04 1.49 1.24 1w0pA1 ILE 330 HG13 -0.18 -0.04 -0.53 -0.04 1.21 0.42 1w0pA1 ILE 330 HG23 -0.24 0.01 -0.17 -0.04 0.93 0.48 1w0pA1 ILE 330 HD13 -0.04 -0.02 -0.31 -0.04 0.88 0.47 1w0pA1 PHE 331 H -0.14 0.69 0.39 -0.55 8.34 8.73 1w0pA1 PHE 331 HA -0.28 0.20 1.07 -0.75 4.62 4.86 1w0pA1 PHE 331 HB2 -0.43 0.00 -0.04 -0.04 3.15 2.64 1w0pA1 PHE 331 HB3 -0.29 -0.01 -0.00 -0.04 3.06 2.71 1w0pA1 PHE 331 HD2 -0.11 -0.02 -0.41 -0.04 7.28 6.70 1w0pA1 PHE 331 HE2 -0.13 0.04 -0.14 -0.04 7.38 7.11 1w0pA1 PHE 331 HZ -0.12 0.04 -0.07 -0.04 7.32 7.13 1w0pA1 TYR 332 H -0.32 0.45 0.39 -0.55 8.29 8.26 1w0pA1 TYR 332 HA -0.38 0.36 0.97 -0.75 4.56 4.76 1w0pA1 TYR 332 HB2 -0.01 0.03 -0.10 -0.04 3.06 2.94 1w0pA1 TYR 332 HB3 -0.25 -0.03 -0.22 -0.04 2.98 2.44 1w0pA1 TYR 332 HD2 0.01 -0.04 -0.36 -0.04 7.15 6.72 1w0pA1 TYR 332 HE2 0.20 -0.02 -0.13 -0.04 6.85 6.85 1w0pA1 SER 333 H 0.37 0.58 0.32 -0.55 8.46 9.19 1w0pA1 SER 333 HA 0.29 0.22 0.73 -0.75 4.49 4.98 1w0pA1 SER 333 HB2 0.36 -0.05 0.01 -0.04 3.95 4.23 1w0pA1 SER 333 HB3 0.42 0.07 -0.00 -0.04 3.93 4.38 1w0pA1 VAL 334 H 0.42 0.23 0.13 -0.55 8.24 8.47 1w0pA1 VAL 334 HA 0.32 0.32 1.17 -0.75 4.13 5.19 1w0pA1 VAL 334 HB 0.22 -0.04 0.05 -0.04 2.12 2.32 1w0pA1 VAL 334 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.74 1w0pA1 VAL 334 HG23 0.33 0.01 -0.17 -0.04 0.95 1.08 1w0pA1 TYR 335 H -0.00 0.67 0.35 -0.55 8.29 8.76 1w0pA1 TYR 335 HA -0.67 0.26 0.97 -0.75 4.56 4.36 1w0pA1 TYR 335 HB2 -2.77 0.03 -0.11 -0.04 3.06 0.17 1w0pA1 TYR 335 HB3 -0.61 -0.11 0.12 -0.04 2.98 2.34 1w0pA1 TYR 335 HD2 -1.09 -0.05 -0.33 -0.04 7.15 5.64 1w0pA1 TYR 335 HE2 -0.19 0.07 -0.31 -0.04 6.85 6.37 1w0pA1 ASP 336 H -0.55 0.81 0.21 -0.55 8.40 8.32 1w0pA1 ASP 336 HA -0.24 0.15 0.75 -0.75 4.63 4.54 1w0pA1 ASP 336 HB2 -0.15 0.07 0.06 -0.04 2.71 2.65 1w0pA1 ASP 336 HB3 -0.26 0.03 0.24 -0.04 2.70 2.67 1w0pA1 VAL 337 H -0.22 0.51 0.30 -0.55 8.24 8.28 1w0pA1 VAL 337 HA -0.39 0.05 0.29 -0.75 4.13 3.32 1w0pA1 VAL 337 HB -0.01 0.14 0.17 -0.04 2.12 2.38 1w0pA1 VAL 337 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 1w0pA1 VAL 337 HG23 0.16 -0.02 -0.14 -0.04 0.95 0.91 1w0pA1 ALA 338 H -0.12 0.16 -0.03 -0.55 8.40 7.87 1w0pA1 ALA 338 HA -0.06 0.10 0.37 -0.75 4.34 3.99 1w0pA1 ALA 338 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1w0pA1 SER 339 H -0.15 0.03 -0.16 -0.55 8.46 7.64 1w0pA1 SER 339 HA -0.06 0.20 0.74 -0.75 4.49 4.62 1w0pA1 SER 339 HB2 -0.10 -0.05 0.05 -0.04 3.95 3.81 1w0pA1 SER 339 HB3 -0.06 0.02 0.05 -0.04 3.93 3.91 1w0pA1 GLY 340 H -0.29 0.26 -0.32 -0.55 8.43 7.53 1w0pA1 GLY 340 HA2 -0.35 0.01 0.23 -0.51 4.01 3.39 1w0pA1 GLY 340 HA3 -0.03 0.03 0.37 -0.51 4.01 3.88 1w0pA1 ASN 341 H -0.34 0.13 -0.03 -0.55 8.53 7.75 1w0pA1 ASN 341 HA 0.08 0.22 1.01 -0.75 4.76 5.32 1w0pA1 ASN 341 HB2 -0.06 -0.10 0.01 -0.04 2.88 2.69 1w0pA1 ASN 341 HB3 0.05 0.11 -0.01 -0.04 2.79 2.89 1w0pA1 ASN 341 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 1w0pA1 ASN 341 HD22 -0.04 -0.07 -0.06 -0.04 7.74 7.52 1w0pA1 TRP 342 H 0.37 0.15 0.15 -0.55 7.97 8.10 1w0pA1 TRP 342 HA 0.25 0.19 0.85 -0.75 4.62 5.15 1w0pA1 TRP 342 HB2 0.13 -0.04 0.05 -0.04 3.23 3.33 1w0pA1 TRP 342 HB3 0.13 0.11 -0.04 -0.04 3.23 3.39 1w0pA1 TRP 342 HD1 0.15 0.02 -0.10 -0.04 7.22 7.25 1w0pA1 TRP 342 HE1 -0.21 -0.01 -0.18 -0.04 10.20 9.76 1w0pA1 TRP 342 HE3 0.22 0.09 -0.25 -0.04 7.59 7.60 1w0pA1 TRP 342 HZ2 -0.11 0.00 -0.19 -0.04 7.44 7.10 1w0pA1 TRP 342 HZ3 0.26 0.08 -0.43 -0.04 7.13 7.00 1w0pA1 TRP 342 HH2 0.52 -0.01 -0.21 -0.04 7.19 7.45 1w0pA1 GLN 343 H 0.51 0.41 0.32 -0.55 8.47 9.16 1w0pA1 GLN 343 HA 0.17 0.11 0.84 -0.75 4.36 4.73 1w0pA1 GLN 343 HB2 0.22 -0.09 0.14 -0.04 2.15 2.38 1w0pA1 GLN 343 HB3 0.14 0.00 0.11 -0.04 2.02 2.23 1w0pA1 GLN 343 HG2 0.09 0.01 -0.12 -0.04 2.40 2.34 1w0pA1 GLN 343 HG3 0.12 0.03 -0.30 -0.04 2.39 2.20 1w0pA1 GLN 343 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 1w0pA1 GLN 343 HE22 0.01 -0.01 -0.13 -0.04 7.69 7.51 1w0pA1 ALA 344 H 0.11 0.07 0.14 -0.55 8.40 8.16 1w0pA1 ALA 344 HA 0.07 0.10 0.44 -0.75 4.34 4.20 1w0pA1 ALA 344 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 1w0pA1 PRO 345 HA 0.05 0.26 0.53 -0.51 4.44 4.77 1w0pA1 PRO 345 HB2 0.05 -0.03 -0.00 -0.04 2.28 2.25 1w0pA1 PRO 345 HB3 0.12 0.00 -0.01 -0.04 2.02 2.09 1w0pA1 PRO 345 HG2 -0.11 -0.02 0.08 -0.04 2.03 1.94 1w0pA1 PRO 345 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1w0pA1 PRO 345 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 1w0pA1 PRO 345 HD3 0.00 0.11 0.24 -0.04 3.65 3.96 1w0pA1 ILE 346 H -0.24 0.53 0.40 -0.55 8.25 8.39 1w0pA1 ILE 346 HA -0.12 0.14 0.96 -0.75 4.18 4.41 1w0pA1 ILE 346 HB -1.37 -0.01 0.12 -0.04 1.89 0.58 1w0pA1 ILE 346 HG12 -0.10 0.03 -0.10 -0.04 1.49 1.28 1w0pA1 ILE 346 HG13 -0.21 0.15 -0.16 -0.04 1.21 0.95 1w0pA1 ILE 346 HG23 -0.16 0.00 -0.11 -0.04 0.93 0.62 1w0pA1 ILE 346 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1w0pA1 ASP 347 H -0.19 0.17 0.17 -0.55 8.40 8.00 1w0pA1 ASP 347 HA -1.20 0.15 0.80 -0.75 4.63 3.63 1w0pA1 ASP 347 HB2 -0.41 0.04 0.10 -0.04 2.71 2.39 1w0pA1 ASP 347 HB3 -0.27 0.00 0.18 -0.04 2.70 2.57 1w0pA1 VAL 348 H -0.47 0.68 0.40 -0.55 8.24 8.30 1w0pA1 VAL 348 HA -0.08 0.21 0.90 -0.75 4.13 4.41 1w0pA1 VAL 348 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 1w0pA1 VAL 348 HG13 0.22 0.03 -0.23 -0.04 0.97 0.95 1w0pA1 VAL 348 HG23 -0.35 0.02 -0.20 -0.04 0.95 0.38 1w0pA1 THR 349 H -0.35 0.14 0.10 -0.55 8.28 7.62 1w0pA1 THR 349 HA -0.17 0.02 0.42 -0.75 4.39 3.91 1w0pA1 THR 349 HB -0.19 -0.02 0.12 -0.04 4.32 4.20 1w0pA1 THR 349 HG23 -0.12 0.07 -0.03 -0.04 1.22 1.10 1w0pA1 ASP 350 H -0.09 0.09 -0.17 -0.55 8.40 7.68 1w0pA1 ASP 350 HA 0.00 0.17 0.33 -0.75 4.63 4.38 1w0pA1 ASP 350 HB2 -0.01 -0.02 -0.00 -0.04 2.71 2.63 1w0pA1 ASP 350 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 1w0pA1 GLN 351 H -0.02 0.28 -0.50 -0.55 8.47 7.68 1w0pA1 GLN 351 HA 0.03 0.11 0.63 -0.75 4.36 4.37 1w0pA1 GLN 351 HB2 0.08 0.10 0.07 -0.04 2.15 2.35 1w0pA1 GLN 351 HB3 0.08 0.16 0.10 -0.04 2.02 2.32 1w0pA1 GLN 351 HG2 0.04 -0.01 0.00 -0.04 2.40 2.40 1w0pA1 GLN 351 HG3 0.03 -0.11 -0.04 -0.04 2.39 2.24 1w0pA1 GLN 351 HE21 0.17 0.18 0.11 -0.04 6.97 7.38 1w0pA1 GLN 351 HE22 0.06 -0.04 0.07 -0.04 7.69 7.74 1w0pA1 VAL 352 H -0.03 0.26 -0.06 -0.55 8.24 7.87 1w0pA1 VAL 352 HA 0.02 0.23 0.92 -0.75 4.13 4.54 1w0pA1 VAL 352 HB -0.04 -0.01 -0.05 -0.04 2.12 1.98 1w0pA1 VAL 352 HG13 -0.01 -0.00 -0.32 -0.04 0.97 0.59 1w0pA1 VAL 352 HG23 -0.11 0.03 -0.20 -0.04 0.95 0.63 1w0pA1 LYS 353 H -0.02 0.53 -0.01 -0.55 8.42 8.37 1w0pA1 LYS 353 HA -0.01 0.10 0.77 -0.75 4.32 4.42 1w0pA1 LYS 353 HB2 -0.09 -0.14 -0.00 -0.04 1.87 1.60 1w0pA1 LYS 353 HB3 -0.05 0.03 0.11 -0.04 1.79 1.83 1w0pA1 LYS 353 HG2 -0.05 0.12 -0.26 -0.04 1.46 1.23 1w0pA1 LYS 353 HG3 -0.07 -0.09 -0.17 -0.04 1.46 1.09 1w0pA1 LYS 353 HD2 -0.13 -0.06 -0.06 -0.04 1.69 1.40 1w0pA1 LYS 353 HD3 -0.09 -0.06 -0.05 -0.04 1.68 1.45 1w0pA1 LYS 353 HE2 -0.09 0.12 -0.09 -0.04 2.99 2.89 1w0pA1 LYS 353 HE3 -0.12 -0.15 -0.18 -0.04 2.99 2.50 1w0pA1 GLU 354 H 0.06 0.16 -0.03 -0.55 8.60 8.24 1w0pA1 GLU 354 HA 0.14 0.07 0.36 -0.75 4.29 4.10 1w0pA1 GLU 354 HB2 0.17 0.07 -0.04 -0.04 2.09 2.25 1w0pA1 GLU 354 HB3 0.14 -0.03 -0.01 -0.04 1.99 2.04 1w0pA1 GLU 354 HG2 0.26 -0.07 -0.40 -0.04 2.34 2.08 1w0pA1 GLU 354 HG3 0.42 0.01 -0.11 -0.04 2.34 2.62 1w0pA1 ARG 355 H 0.16 0.19 0.11 -0.55 8.46 8.36 1w0pA1 ARG 355 HA 0.01 0.14 0.86 -0.75 4.34 4.60 1w0pA1 ARG 355 HB2 -0.06 -0.07 0.19 -0.04 1.90 1.92 1w0pA1 ARG 355 HB3 -0.26 0.06 0.10 -0.04 1.80 1.66 1w0pA1 ARG 355 HG2 -0.34 -0.01 -0.02 -0.04 1.67 1.26 1w0pA1 ARG 355 HG3 -0.13 0.09 -0.04 -0.04 1.67 1.54 1w0pA1 ARG 355 HD2 -0.07 0.10 -0.23 -0.04 3.22 2.98 1w0pA1 ARG 355 HD3 0.00 -0.28 -0.99 -0.04 3.22 1.92 1w0pA1 SER 356 H 0.08 0.20 0.23 -0.55 8.46 8.42 1w0pA1 SER 356 HA 0.12 0.09 0.47 -0.75 4.49 4.42 1w0pA1 SER 356 HB2 0.26 0.02 -0.09 -0.04 3.95 4.09 1w0pA1 SER 356 HB3 0.26 0.08 -0.41 -0.04 3.93 3.83 1w0pA1 PHE 357 H 0.18 0.65 0.36 -0.55 8.34 8.98 1w0pA1 PHE 357 HA -0.31 0.21 0.96 -0.75 4.62 4.73 1w0pA1 PHE 357 HB2 -0.12 -0.02 0.09 -0.04 3.15 3.06 1w0pA1 PHE 357 HB3 0.04 -0.07 0.18 -0.04 3.06 3.17 1w0pA1 PHE 357 HD2 -0.64 -0.01 -0.13 -0.04 7.28 6.45 1w0pA1 PHE 357 HE2 -0.37 -0.01 -0.15 -0.04 7.38 6.81 1w0pA1 PHE 357 HZ -0.25 -0.03 -0.10 -0.04 7.32 6.89 1w0pA1 GLN 358 H -0.70 0.96 0.41 -0.55 8.47 8.59 1w0pA1 GLN 358 HA -0.35 0.19 1.13 -0.75 4.36 4.57 1w0pA1 GLN 358 HB2 -0.44 -0.01 0.00 -0.04 2.15 1.66 1w0pA1 GLN 358 HB3 -0.64 -0.00 -0.11 -0.04 2.02 1.23 1w0pA1 GLN 358 HG2 -1.17 -0.06 -0.38 -0.04 2.40 0.75 1w0pA1 GLN 358 HG3 -0.40 0.09 -0.35 -0.04 2.39 1.69 1w0pA1 GLN 358 HE21 -0.07 0.05 -0.35 -0.04 6.97 6.56 1w0pA1 GLN 358 HE22 -0.15 -0.12 -0.32 -0.04 7.69 7.06 1w0pA1 ILE 359 H -0.12 0.67 0.35 -0.55 8.25 8.61 1w0pA1 ILE 359 HA -0.27 0.20 1.13 -0.75 4.18 4.48 1w0pA1 ILE 359 HB -0.01 -0.02 0.23 -0.04 1.89 2.05 1w0pA1 ILE 359 HG12 -0.08 0.03 -0.09 -0.04 1.49 1.30 1w0pA1 ILE 359 HG13 -0.26 -0.05 -0.34 -0.04 1.21 0.52 1w0pA1 ILE 359 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 1w0pA1 ILE 359 HD13 0.28 0.01 -0.06 -0.04 0.88 1.07 1w0pA1 ALA 360 H -0.26 0.82 0.32 -0.55 8.40 8.73 1w0pA1 ALA 360 HA -0.69 0.13 1.04 -0.75 4.34 4.07 1w0pA1 ALA 360 HB3 -0.94 0.00 0.10 -0.04 1.41 0.53 1w0pA1 GLY 361 H -0.23 0.62 0.28 -0.55 8.43 8.56 1w0pA1 GLY 361 HA2 -0.03 0.07 0.59 -0.51 4.01 4.13 1w0pA1 GLY 361 HA3 -0.00 0.02 0.48 -0.51 4.01 3.99 1w0pA1 TRP 362 H 0.08 0.39 -0.44 -0.55 7.97 7.45 1w0pA1 TRP 362 HA 0.05 0.03 0.84 -0.75 4.62 4.79 1w0pA1 TRP 362 HB2 -0.21 0.04 0.09 -0.04 3.23 3.10 1w0pA1 TRP 362 HB3 -0.91 0.01 -0.01 -0.04 3.23 2.29 1w0pA1 TRP 362 HD1 -0.02 -0.07 -0.28 -0.04 7.22 6.80 1w0pA1 TRP 362 HE1 -0.03 -0.05 -0.32 -0.04 10.20 9.76 1w0pA1 TRP 362 HE3 -0.39 0.00 -0.07 -0.04 7.59 7.10 1w0pA1 TRP 362 HZ2 -0.05 0.00 -0.13 -0.04 7.44 7.23 1w0pA1 TRP 362 HZ3 -0.16 0.03 -0.08 -0.04 7.13 6.88 1w0pA1 TRP 362 HH2 -0.05 0.05 -0.09 -0.04 7.19 7.05 1w0pA1 GLY 363 H 0.34 0.21 0.08 -0.55 8.43 8.50 1w0pA1 GLY 363 HA2 0.30 -0.01 0.34 -0.51 4.01 4.13 1w0pA1 GLY 363 HA3 0.45 0.12 0.81 -0.51 4.01 4.87 1w0pA1 GLY 364 H 0.13 0.22 -0.15 -0.55 8.43 8.08 1w0pA1 GLY 364 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.74 1w0pA1 GLY 364 HA3 -0.06 0.14 0.25 -0.51 4.01 3.83 1w0pA1 SER 365 H -0.04 0.51 0.16 -0.55 8.46 8.54 1w0pA1 SER 365 HA -0.01 0.21 0.74 -0.75 4.49 4.67 1w0pA1 SER 365 HB2 -0.02 0.18 -0.16 -0.04 3.95 3.90 1w0pA1 SER 365 HB3 -0.00 -0.20 -0.59 -0.04 3.93 3.09 1w0pA1 GLU 366 H -0.06 0.46 0.20 -0.55 8.60 8.66 1w0pA1 GLU 366 HA -0.16 0.19 0.76 -0.75 4.29 4.33 1w0pA1 GLU 366 HB2 -0.08 0.06 -0.23 -0.04 2.09 1.80 1w0pA1 GLU 366 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.81 1w0pA1 GLU 366 HG2 -0.11 -0.04 -0.27 -0.04 2.34 1.89 1w0pA1 GLU 366 HG3 -0.25 0.03 -0.12 -0.04 2.34 1.96 1w0pA1 LEU 367 H -0.25 0.67 0.27 -0.55 8.37 8.51 1w0pA1 LEU 367 HA -0.22 0.25 1.03 -0.75 4.35 4.66 1w0pA1 LEU 367 HB2 -0.13 -0.01 0.02 -0.04 1.64 1.48 1w0pA1 LEU 367 HB3 -0.09 -0.02 -0.10 -0.04 1.64 1.39 1w0pA1 LEU 367 HG -0.07 0.07 -0.44 -0.04 1.64 1.16 1w0pA1 LEU 367 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1w0pA1 LEU 367 HD23 -0.01 -0.03 -0.50 -0.04 0.89 0.31 1w0pA1 TYR 368 H -0.32 0.63 0.36 -0.55 8.29 8.42 1w0pA1 TYR 368 HA -0.05 0.32 0.94 -0.75 4.56 5.01 1w0pA1 TYR 368 HB2 -1.30 -0.00 0.11 -0.04 3.06 1.83 1w0pA1 TYR 368 HB3 -0.28 -0.01 -0.08 -0.04 2.98 2.57 1w0pA1 TYR 368 HD2 -0.35 0.03 -0.23 -0.04 7.15 6.55 1w0pA1 TYR 368 HE2 -0.00 -0.02 -0.16 -0.04 6.85 6.63 1w0pA1 ARG 369 H 0.21 0.62 0.32 -0.55 8.46 9.06 1w0pA1 ARG 369 HA 0.25 0.30 1.16 -0.75 4.34 5.30 1w0pA1 ARG 369 HB2 0.05 -0.03 -0.16 -0.04 1.90 1.72 1w0pA1 ARG 369 HB3 0.03 0.02 0.05 -0.04 1.80 1.87 1w0pA1 ARG 369 HG2 -0.03 -0.02 -0.39 -0.04 1.67 1.20 1w0pA1 ARG 369 HG3 0.01 0.00 -0.17 -0.04 1.67 1.48 1w0pA1 ARG 369 HD2 -0.02 -0.03 -0.18 -0.04 3.22 2.95 1w0pA1 ARG 369 HD3 0.00 -0.01 -0.16 -0.04 3.22 3.00 1w0pA1 ARG 370 H -0.16 0.61 0.31 -0.55 8.46 8.66 1w0pA1 ARG 370 HA -0.34 0.23 1.06 -0.75 4.34 4.54 1w0pA1 ARG 370 HB2 -2.09 -0.07 -0.10 -0.04 1.90 -0.39 1w0pA1 ARG 370 HB3 -0.88 -0.11 0.14 -0.04 1.80 0.91 1w0pA1 ARG 370 HG2 -0.47 0.10 -0.08 -0.04 1.67 1.18 1w0pA1 ARG 370 HG3 -0.60 0.36 0.10 -0.04 1.67 1.49 1w0pA1 ARG 370 HD2 -1.74 -0.06 -0.14 -0.04 3.22 1.24 1w0pA1 ARG 370 HD3 -0.69 -0.13 -0.05 -0.04 3.22 2.32 1w0pA1 ASN 371 H -0.16 0.17 0.15 -0.55 8.53 8.15 1w0pA1 ASN 371 HA -0.11 0.07 0.70 -0.75 4.76 4.66 1w0pA1 ASN 371 HB2 -0.09 0.00 0.14 -0.04 2.88 2.89 1w0pA1 ASN 371 HB3 -0.08 0.10 0.13 -0.04 2.79 2.90 1w0pA1 ASN 371 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 1w0pA1 ASN 371 HD22 -0.06 0.03 0.04 -0.04 7.74 7.72 1w0pA1 THR 372 H -0.12 0.58 0.27 -0.55 8.28 8.46 1w0pA1 THR 372 HA -0.12 0.25 0.85 -0.75 4.39 4.62 1w0pA1 THR 372 HB -0.14 -0.16 0.05 -0.04 4.32 4.03 1w0pA1 THR 372 HG23 -0.19 0.07 -0.23 -0.04 1.22 0.83 1w0pA1 SER 373 H -0.08 0.15 -0.00 -0.55 8.46 7.98 1w0pA1 SER 373 HA -0.06 0.24 0.82 -0.75 4.49 4.74 1w0pA1 SER 373 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 1w0pA1 SER 373 HB3 -0.03 0.01 0.15 -0.04 3.93 4.03 1w0pA1 LEU 374 H -0.13 0.06 -0.17 -0.55 8.37 7.59 1w0pA1 LEU 374 HA -0.06 0.04 0.41 -0.75 4.35 3.98 1w0pA1 LEU 374 HB2 -0.25 -0.01 0.06 -0.04 1.64 1.40 1w0pA1 LEU 374 HB3 -0.26 0.05 -0.10 -0.04 1.64 1.29 1w0pA1 LEU 374 HG -0.28 -0.07 -0.05 -0.04 1.64 1.20 1w0pA1 LEU 374 HD13 -0.96 0.04 -0.12 -0.04 0.93 -0.14 1w0pA1 LEU 374 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.55 1w0pA1 ASN 375 H 0.06 0.16 0.13 -0.55 8.53 8.34 1w0pA1 ASN 375 HA 0.04 0.20 0.85 -0.75 4.76 5.09 1w0pA1 ASN 375 HB2 0.05 0.11 0.06 -0.04 2.88 3.06 1w0pA1 ASN 375 HB3 0.10 -0.02 0.19 -0.04 2.79 3.01 1w0pA1 ASN 375 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1w0pA1 ASN 375 HD22 0.04 0.05 -0.00 -0.04 7.74 7.79 1w0pA1 SER 376 H 0.07 0.31 0.10 -0.55 8.46 8.40 1w0pA1 SER 376 HA 0.20 0.10 0.38 -0.75 4.49 4.41 1w0pA1 SER 376 HB2 0.13 -0.02 0.06 -0.04 3.95 4.08 1w0pA1 SER 376 HB3 0.06 0.11 0.03 -0.04 3.93 4.08 1w0pA1 GLN 377 H 0.13 0.02 -0.49 -0.55 8.47 7.59 1w0pA1 GLN 377 HA 0.15 0.17 0.58 -0.75 4.36 4.51 1w0pA1 GLN 377 HB2 0.08 -0.01 -0.02 -0.04 2.15 2.16 1w0pA1 GLN 377 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 1w0pA1 GLN 377 HG2 0.10 0.05 -0.05 -0.04 2.40 2.46 1w0pA1 GLN 377 HG3 0.08 -0.06 -0.02 -0.04 2.39 2.35 1w0pA1 GLN 377 HE21 0.04 0.00 -0.00 -0.04 6.97 6.96 1w0pA1 GLN 377 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 1w0pA1 GLN 378 H 0.23 0.51 -0.32 -0.55 8.47 8.34 1w0pA1 GLN 378 HA 0.07 0.06 0.75 -0.75 4.36 4.48 1w0pA1 GLN 378 HB2 0.09 -0.04 0.13 -0.04 2.15 2.28 1w0pA1 GLN 378 HB3 0.07 0.04 -0.05 -0.04 2.02 2.05 1w0pA1 GLN 378 HG2 0.13 -0.04 0.01 -0.04 2.40 2.46 1w0pA1 GLN 378 HG3 0.16 0.07 -0.01 -0.04 2.39 2.57 1w0pA1 GLN 378 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 1w0pA1 GLN 378 HE22 0.08 -0.05 0.03 -0.04 7.69 7.72 1w0pA1 ASP 379 H 0.03 0.05 0.20 -0.55 8.40 8.13 1w0pA1 ASP 379 HA -0.06 0.13 0.46 -0.75 4.63 4.40 1w0pA1 ASP 379 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.77 1w0pA1 ASP 379 HB3 -0.06 0.10 0.15 -0.04 2.70 2.85 1w0pA1 TRP 380 H -0.18 0.39 0.42 -0.55 7.97 8.05 1w0pA1 TRP 380 HA 0.05 0.10 0.77 -0.75 4.62 4.79 1w0pA1 TRP 380 HB2 0.04 0.05 0.20 -0.04 3.23 3.47 1w0pA1 TRP 380 HB3 0.06 0.07 0.06 -0.04 3.23 3.38 1w0pA1 TRP 380 HD1 0.00 0.24 -0.14 -0.04 7.22 7.28 1w0pA1 TRP 380 HE1 -0.73 -0.00 -0.13 -0.04 10.20 9.30 1w0pA1 TRP 380 HE3 0.03 0.06 -0.51 -0.04 7.59 7.13 1w0pA1 TRP 380 HZ2 -0.28 0.02 -0.18 -0.04 7.44 6.97 1w0pA1 TRP 380 HZ3 0.01 -0.01 -0.13 -0.04 7.13 6.96 1w0pA1 TRP 380 HH2 -0.18 0.01 -0.13 -0.04 7.19 6.85 1w0pA1 GLN 381 H 0.38 0.64 0.44 -0.55 8.47 9.38 1w0pA1 GLN 381 HA 0.25 0.34 1.10 -0.75 4.36 5.30 1w0pA1 GLN 381 HB2 0.11 -0.08 0.02 -0.04 2.15 2.16 1w0pA1 GLN 381 HB3 0.09 0.07 0.08 -0.04 2.02 2.22 1w0pA1 GLN 381 HG2 0.00 0.00 -0.08 -0.04 2.40 2.28 1w0pA1 GLN 381 HG3 -0.00 0.10 -0.10 -0.04 2.39 2.35 1w0pA1 GLN 381 HE21 0.06 -0.03 -0.30 -0.04 6.97 6.66 1w0pA1 GLN 381 HE22 -0.02 0.13 -0.19 -0.04 7.69 7.57 1w0pA1 SER 382 H 0.30 0.57 0.45 -0.55 8.46 9.24 1w0pA1 SER 382 HA 0.18 0.28 1.14 -0.75 4.49 5.33 1w0pA1 SER 382 HB2 0.19 0.10 0.17 -0.04 3.95 4.36 1w0pA1 SER 382 HB3 0.25 -0.05 0.00 -0.04 3.93 4.09 1w0pA1 ASN 383 H 0.13 0.58 0.41 -0.55 8.53 9.11 1w0pA1 ASN 383 HA 0.16 0.32 1.03 -0.75 4.76 5.52 1w0pA1 ASN 383 HB2 0.07 -0.06 0.04 -0.04 2.88 2.90 1w0pA1 ASN 383 HB3 0.07 -0.01 -0.07 -0.04 2.79 2.74 1w0pA1 ASN 383 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.88 1w0pA1 ASN 383 HD22 0.05 -0.02 -0.13 -0.04 7.74 7.59 1w0pA1 ALA 384 H 0.20 0.49 0.25 -0.55 8.40 8.79 1w0pA1 ALA 384 HA 0.10 0.35 1.06 -0.75 4.34 5.10 1w0pA1 ALA 384 HB3 0.16 0.00 0.08 -0.04 1.41 1.61 1w0pA1 LYS 385 H 0.08 0.50 0.35 -0.55 8.42 8.80 1w0pA1 LYS 385 HA 0.20 0.26 0.92 -0.75 4.32 4.95 1w0pA1 LYS 385 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 1w0pA1 LYS 385 HB3 -0.02 -0.23 0.30 -0.04 1.79 1.79 1w0pA1 LYS 385 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.21 1w0pA1 LYS 385 HG3 0.08 0.05 -0.20 -0.04 1.46 1.36 1w0pA1 LYS 385 HD2 -0.10 -0.03 -0.07 -0.04 1.69 1.45 1w0pA1 LYS 385 HD3 -0.26 -0.02 -0.05 -0.04 1.68 1.32 1w0pA1 LYS 385 HE2 -0.26 0.03 -0.10 -0.04 2.99 2.62 1w0pA1 LYS 385 HE3 -0.06 0.00 -0.17 -0.04 2.99 2.72 1w0pA1 ILE 386 H 0.45 0.63 0.45 -0.55 8.25 9.22 1w0pA1 ILE 386 HA 0.37 0.29 1.21 -0.75 4.18 5.29 1w0pA1 ILE 386 HB 0.21 0.00 0.03 -0.04 1.89 2.09 1w0pA1 ILE 386 HG12 0.14 0.04 -0.15 -0.04 1.49 1.48 1w0pA1 ILE 386 HG13 0.19 -0.16 -0.64 -0.04 1.21 0.56 1w0pA1 ILE 386 HG23 0.09 0.01 -0.20 -0.04 0.93 0.79 1w0pA1 ILE 386 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.75 1w0pA1 ARG 387 H 0.06 0.63 0.36 -0.55 8.46 8.96 1w0pA1 ARG 387 HA -0.12 0.34 0.72 -0.75 4.34 4.53 1w0pA1 ARG 387 HB2 -2.01 -0.10 -0.26 -0.04 1.90 -0.51 1w0pA1 ARG 387 HB3 -0.79 -0.12 0.01 -0.04 1.80 0.86 1w0pA1 ARG 387 HG2 -0.33 -0.05 -0.41 -0.04 1.67 0.83 1w0pA1 ARG 387 HG3 -0.31 0.15 -0.59 -0.04 1.67 0.89 1w0pA1 ARG 387 HD2 -0.27 0.28 0.05 -0.04 3.22 3.24 1w0pA1 ARG 387 HD3 -1.25 -0.18 -0.15 -0.04 3.22 1.60 1w0pA1 ILE 388 H -0.00 0.35 0.05 -0.55 8.25 8.10 1w0pA1 ILE 388 HA -0.01 0.08 0.97 -0.75 4.18 4.47 1w0pA1 ILE 388 HB 0.02 0.13 0.08 -0.04 1.89 2.07 1w0pA1 ILE 388 HG12 0.05 -0.01 -0.15 -0.04 1.49 1.34 1w0pA1 ILE 388 HG13 0.02 -0.04 -0.16 -0.04 1.21 0.99 1w0pA1 ILE 388 HG23 0.05 -0.01 -0.28 -0.04 0.93 0.65 1w0pA1 ILE 388 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1w0pA1 VAL 389 H -0.07 0.45 0.27 -0.55 8.24 8.34 1w0pA1 VAL 389 HA -0.02 0.14 0.53 -0.75 4.13 4.02 1w0pA1 VAL 389 HB -0.04 -0.02 0.06 -0.04 2.12 2.07 1w0pA1 VAL 389 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1w0pA1 VAL 389 HG23 -0.62 -0.00 -0.16 -0.04 0.95 0.13 1w0pA1 ASP 390 H 0.11 0.32 0.23 -0.55 8.40 8.52 1w0pA1 ASP 390 HA 0.16 0.13 0.31 -0.75 4.63 4.48 1w0pA1 ASP 390 HB2 0.10 -0.08 0.15 -0.04 2.71 2.83 1w0pA1 ASP 390 HB3 0.09 0.30 -0.04 -0.04 2.70 3.01 1w0pA1 GLY 391 H 0.10 0.14 0.16 -0.55 8.43 8.28 1w0pA1 GLY 391 HA2 0.09 0.01 0.40 -0.51 4.01 4.00 1w0pA1 GLY 391 HA3 0.15 0.19 0.51 -0.51 4.01 4.35 1w0pA1 ALA 392 H 0.10 0.66 0.36 -0.55 8.40 8.97 1w0pA1 ALA 392 HA 0.05 0.23 0.89 -0.75 4.34 4.76 1w0pA1 ALA 392 HB3 0.04 -0.03 0.01 -0.04 1.41 1.39 1w0pA1 ALA 393 H 0.04 0.13 0.08 -0.55 8.40 8.11 1w0pA1 ALA 393 HA 0.04 -0.00 0.26 -0.75 4.34 3.88 1w0pA1 ALA 393 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 1w0pA1 ASN 394 H 0.04 0.25 -0.25 -0.55 8.53 8.02 1w0pA1 ASN 394 HA 0.06 0.19 0.82 -0.75 4.76 5.07 1w0pA1 ASN 394 HB2 0.03 0.09 0.15 -0.04 2.88 3.10 1w0pA1 ASN 394 HB3 0.05 -0.03 -0.02 -0.04 2.79 2.74 1w0pA1 ASN 394 HD21 0.08 0.08 -0.15 -0.04 7.03 6.99 1w0pA1 ASN 394 HD22 0.05 0.16 -0.10 -0.04 7.74 7.80 1w0pA1 GLN 395 H 0.08 0.66 0.39 -0.55 8.47 9.06 1w0pA1 GLN 395 HA 0.04 0.22 0.98 -0.75 4.36 4.85 1w0pA1 GLN 395 HB2 0.09 0.02 0.01 -0.04 2.15 2.23 1w0pA1 GLN 395 HB3 0.06 -0.06 -0.27 -0.04 2.02 1.70 1w0pA1 GLN 395 HG2 0.07 0.07 -0.12 -0.04 2.40 2.37 1w0pA1 GLN 395 HG3 0.09 -0.04 -0.31 -0.04 2.39 2.09 1w0pA1 GLN 395 HE21 0.05 -0.01 -0.17 -0.04 6.97 6.80 1w0pA1 GLN 395 HE22 0.05 -0.00 -0.22 -0.04 7.69 7.48 1w0pA1 ILE 396 H 0.10 0.56 0.38 -0.55 8.25 8.74 1w0pA1 ILE 396 HA 0.23 0.24 0.99 -0.75 4.18 4.89 1w0pA1 ILE 396 HB 0.11 0.01 0.02 -0.04 1.89 1.99 1w0pA1 ILE 396 HG12 0.18 -0.02 -0.04 -0.04 1.49 1.56 1w0pA1 ILE 396 HG13 0.21 -0.01 -0.19 -0.04 1.21 1.18 1w0pA1 ILE 396 HG23 0.07 -0.00 0.09 -0.04 0.93 1.05 1w0pA1 ILE 396 HD13 0.22 0.04 0.07 -0.04 0.88 1.17 1w0pA1 GLN 397 H 0.21 0.69 0.42 -0.55 8.47 9.25 1w0pA1 GLN 397 HA 0.23 0.30 1.05 -0.75 4.36 5.19 1w0pA1 GLN 397 HB2 0.15 0.02 -0.01 -0.04 2.15 2.27 1w0pA1 GLN 397 HB3 0.14 -0.04 -0.24 -0.04 2.02 1.84 1w0pA1 GLN 397 HG2 0.12 -0.08 -0.14 -0.04 2.40 2.25 1w0pA1 GLN 397 HG3 0.09 0.01 -0.58 -0.04 2.39 1.86 1w0pA1 GLN 397 HE21 0.03 0.01 -0.22 -0.04 6.97 6.75 1w0pA1 GLN 397 HE22 0.03 -0.04 -0.32 -0.04 7.69 7.32 1w0pA1 VAL 398 H 0.22 0.59 0.34 -0.55 8.24 8.83 1w0pA1 VAL 398 HA -0.04 0.28 0.99 -0.75 4.13 4.60 1w0pA1 VAL 398 HB 0.14 -0.05 0.08 -0.04 2.12 2.25 1w0pA1 VAL 398 HG13 -1.01 -0.00 -0.16 -0.04 0.97 -0.25 1w0pA1 VAL 398 HG23 0.07 -0.01 -0.14 -0.04 0.95 0.82 1w0pA1 ALA 399 H -0.12 0.78 0.34 -0.55 8.40 8.86 1w0pA1 ALA 399 HA -0.01 0.30 1.07 -0.75 4.34 4.94 1w0pA1 ALA 399 HB3 -0.04 -0.02 -0.17 -0.04 1.41 1.13 1w0pA1 ASP 400 H -0.03 0.45 0.26 -0.55 8.40 8.53 1w0pA1 ASP 400 HA -0.22 0.19 1.02 -0.75 4.63 4.87 1w0pA1 ASP 400 HB2 -0.08 -0.01 -0.03 -0.04 2.71 2.55 1w0pA1 ASP 400 HB3 -0.34 0.01 -0.12 -0.04 2.70 2.21 1w0pA1 GLY 401 H -0.06 0.54 -0.07 -0.55 8.43 8.29 1w0pA1 GLY 401 HA2 -0.03 0.11 -0.06 -0.51 4.01 3.52 1w0pA1 GLY 401 HA3 -0.03 0.14 0.56 -0.51 4.01 4.18 1w0pA1 SER 402 H -0.01 -0.23 -0.29 -0.55 8.46 7.38 1w0pA1 SER 402 HA -0.00 0.22 0.96 -0.75 4.49 4.91 1w0pA1 SER 402 HB2 0.05 -0.06 -0.00 -0.04 3.95 3.90 1w0pA1 SER 402 HB3 0.04 0.01 -0.00 -0.04 3.93 3.93 1w0pA1 ARG 403 H -0.02 -0.08 0.19 -0.55 8.46 8.01 1w0pA1 ARG 403 HA -0.13 0.28 0.88 -0.75 4.34 4.61 1w0pA1 ARG 403 HB2 -0.04 -0.02 -0.26 -0.04 1.90 1.55 1w0pA1 ARG 403 HB3 -0.29 -0.08 -0.13 -0.04 1.80 1.27 1w0pA1 ARG 403 HG2 -0.48 0.29 -0.01 -0.04 1.67 1.42 1w0pA1 ARG 403 HG3 -0.41 -0.09 0.08 -0.04 1.67 1.21 1w0pA1 ARG 403 HD2 -0.09 -0.03 -0.31 -0.04 3.22 2.75 1w0pA1 ARG 403 HD3 -0.04 -0.03 -0.14 -0.04 3.22 2.97 1w0pA1 LYS 404 H -0.27 0.68 0.31 -0.55 8.42 8.59 1w0pA1 LYS 404 HA -0.08 0.17 1.05 -0.75 4.32 4.71 1w0pA1 LYS 404 HB2 -0.05 -0.06 -0.10 -0.04 1.87 1.62 1w0pA1 LYS 404 HB3 -0.06 0.04 0.04 -0.04 1.79 1.76 1w0pA1 LYS 404 HG2 0.05 -0.01 -0.40 -0.04 1.46 1.06 1w0pA1 LYS 404 HG3 0.02 -0.02 -0.20 -0.04 1.46 1.22 1w0pA1 LYS 404 HD2 0.02 0.01 -0.16 -0.04 1.69 1.52 1w0pA1 LYS 404 HD3 0.05 0.00 -0.20 -0.04 1.68 1.48 1w0pA1 LYS 404 HE2 0.01 -0.03 -0.17 -0.04 2.99 2.75 1w0pA1 LYS 404 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.80 1w0pA1 TYR 405 H 0.18 0.73 0.30 -0.55 8.29 8.95 1w0pA1 TYR 405 HA 0.16 0.09 0.92 -0.75 4.56 4.98 1w0pA1 TYR 405 HB2 0.17 -0.00 0.16 -0.04 3.06 3.34 1w0pA1 TYR 405 HB3 -0.16 0.01 -0.04 -0.04 2.98 2.74 1w0pA1 TYR 405 HD2 -0.70 0.06 -0.14 -0.04 7.15 6.32 1w0pA1 TYR 405 HE2 -0.19 0.01 -0.30 -0.04 6.85 6.34 1w0pA1 VAL 406 H 0.54 0.17 0.17 -0.55 8.24 8.56 1w0pA1 VAL 406 HA 0.28 0.31 1.18 -0.75 4.13 5.14 1w0pA1 VAL 406 HB 0.18 -0.08 0.05 -0.04 2.12 2.23 1w0pA1 VAL 406 HG13 0.12 0.02 -0.28 -0.04 0.97 0.78 1w0pA1 VAL 406 HG23 0.13 -0.00 -0.29 -0.04 0.95 0.75 1w0pA1 VAL 407 H 0.20 0.70 0.34 -0.55 8.24 8.93 1w0pA1 VAL 407 HA 0.00 0.21 0.98 -0.75 4.13 4.57 1w0pA1 VAL 407 HB 0.08 -0.01 0.18 -0.04 2.12 2.33 1w0pA1 VAL 407 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 1w0pA1 VAL 407 HG23 0.19 -0.01 -0.16 -0.04 0.95 0.93 1w0pA1 THR 408 H -0.02 0.67 0.31 -0.55 8.28 8.70 1w0pA1 THR 408 HA 0.02 0.30 1.01 -0.75 4.39 4.96 1w0pA1 THR 408 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1w0pA1 THR 408 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1w0pA1 LEU 409 H -0.01 0.84 0.36 -0.55 8.37 9.02 1w0pA1 LEU 409 HA -0.02 0.34 1.12 -0.75 4.35 5.03 1w0pA1 LEU 409 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.59 1w0pA1 LEU 409 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.63 1w0pA1 LEU 409 HG -0.17 -0.06 -0.23 -0.04 1.64 1.14 1w0pA1 LEU 409 HD13 -0.49 -0.00 -0.12 -0.04 0.93 0.28 1w0pA1 LEU 409 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1w0pA1 SER 410 H -0.00 0.57 0.41 -0.55 8.46 8.90 1w0pA1 SER 410 HA 0.03 0.29 0.87 -0.75 4.49 4.93 1w0pA1 SER 410 HB2 0.03 0.09 0.09 -0.04 3.95 4.12 1w0pA1 SER 410 HB3 0.02 -0.16 -0.12 -0.04 3.93 3.63 1w0pA1 ILE 411 H 0.03 0.52 0.24 -0.55 8.25 8.50 1w0pA1 ILE 411 HA -0.01 0.34 0.90 -0.75 4.18 4.65 1w0pA1 ILE 411 HB 0.05 -0.11 0.18 -0.04 1.89 1.97 1w0pA1 ILE 411 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 1w0pA1 ILE 411 HG13 0.16 0.00 -0.11 -0.04 1.21 1.22 1w0pA1 ILE 411 HG23 0.03 0.06 -0.11 -0.04 0.93 0.87 1w0pA1 ILE 411 HD13 -0.10 0.05 -0.25 -0.04 0.88 0.54 1w0pA1 ASP 412 H 0.00 0.50 0.15 -0.55 8.40 8.50 1w0pA1 ASP 412 HA 0.01 0.18 0.57 -0.75 4.63 4.64 1w0pA1 ASP 412 HB2 0.01 -0.10 0.17 -0.04 2.71 2.75 1w0pA1 ASP 412 HB3 0.00 0.08 -0.00 -0.04 2.70 2.74 1w0pA1 GLU 413 H 0.01 0.15 0.15 -0.55 8.60 8.36 1w0pA1 GLU 413 HA 0.02 0.17 0.43 -0.75 4.29 4.16 1w0pA1 GLU 413 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1w0pA1 GLU 413 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1w0pA1 GLU 413 HG2 0.01 0.03 0.04 -0.04 2.34 2.39 1w0pA1 GLU 413 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1w0pA1 SER 414 H 0.02 -0.01 -0.19 -0.55 8.46 7.73 1w0pA1 SER 414 HA 0.04 0.17 0.53 -0.75 4.49 4.48 1w0pA1 SER 414 HB2 0.04 -0.08 -0.01 -0.04 3.95 3.85 1w0pA1 SER 414 HB3 0.04 0.07 0.10 -0.04 3.93 4.10 1w0pA1 GLY 415 H 0.02 0.29 -0.57 -0.55 8.43 7.63 1w0pA1 GLY 415 HA2 -0.03 0.10 0.22 -0.51 4.01 3.80 1w0pA1 GLY 415 HA3 -0.05 0.12 0.60 -0.51 4.01 4.17 1w0pA1 GLY 416 H 0.03 -0.18 -0.17 -0.55 8.43 7.56 1w0pA1 GLY 416 HA2 0.03 0.20 0.58 -0.51 4.01 4.31 1w0pA1 GLY 416 HA3 0.02 -0.01 0.31 -0.51 4.01 3.81 1w0pA1 LEU 417 H -0.03 0.52 0.29 -0.55 8.37 8.60 1w0pA1 LEU 417 HA -0.04 0.31 0.91 -0.75 4.35 4.77 1w0pA1 LEU 417 HB2 -0.07 0.15 0.14 -0.04 1.64 1.82 1w0pA1 LEU 417 HB3 -0.04 -0.22 0.23 -0.04 1.64 1.57 1w0pA1 LEU 417 HG 0.01 -0.10 -0.22 -0.04 1.64 1.28 1w0pA1 LEU 417 HD13 0.00 0.09 0.04 -0.04 0.93 1.02 1w0pA1 LEU 417 HD23 0.01 0.03 -0.04 -0.04 0.89 0.86 1w0pA1 VAL 418 H -0.01 0.77 0.41 -0.55 8.24 8.85 1w0pA1 VAL 418 HA -0.02 0.21 1.20 -0.75 4.13 4.77 1w0pA1 VAL 418 HB -0.01 -0.02 -0.03 -0.04 2.12 2.02 1w0pA1 VAL 418 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.69 1w0pA1 VAL 418 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.60 1w0pA1 ALA 419 H -0.03 0.74 0.42 -0.55 8.40 8.99 1w0pA1 ALA 419 HA -0.03 0.34 1.09 -0.75 4.34 4.99 1w0pA1 ALA 419 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.34 1w0pA1 ASN 420 H -0.05 0.61 0.34 -0.55 8.53 8.88 1w0pA1 ASN 420 HA -0.09 0.16 0.88 -0.75 4.76 4.96 1w0pA1 ASN 420 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.91 1w0pA1 ASN 420 HB3 -0.03 0.04 -0.04 -0.04 2.79 2.72 1w0pA1 ASN 420 HD21 -0.01 -0.02 -0.16 -0.04 7.03 6.80 1w0pA1 ASN 420 HD22 -0.02 0.02 -0.23 -0.04 7.74 7.47 1w0pA1 LEU 421 H -0.20 0.28 0.12 -0.55 8.37 8.03 1w0pA1 LEU 421 HA -0.23 0.31 1.00 -0.75 4.35 4.67 1w0pA1 LEU 421 HB2 -0.64 0.00 0.01 -0.04 1.64 0.98 1w0pA1 LEU 421 HB3 -1.66 -0.00 -0.00 -0.04 1.64 -0.06 1w0pA1 LEU 421 HG -0.46 0.01 -0.15 -0.04 1.64 1.00 1w0pA1 LEU 421 HD13 -1.17 -0.00 -0.14 -0.04 0.93 -0.42 1w0pA1 LEU 421 HD23 -0.70 0.01 -0.19 -0.04 0.89 -0.02 1w0pA1 ASN 422 H 0.19 0.33 0.26 -0.55 8.53 8.77 1w0pA1 ASN 422 HA 0.08 0.04 0.43 -0.75 4.76 4.55 1w0pA1 ASN 422 HB2 0.13 0.04 -0.00 -0.04 2.88 3.00 1w0pA1 ASN 422 HB3 0.15 0.03 0.09 -0.04 2.79 3.02 1w0pA1 ASN 422 HD21 0.07 0.37 0.10 -0.04 7.03 7.53 1w0pA1 ASN 422 HD22 0.09 0.03 -0.09 -0.04 7.74 7.73 1w0pA1 GLY 423 H 0.07 0.15 0.16 -0.55 8.43 8.27 1w0pA1 GLY 423 HA2 0.08 -0.01 0.32 -0.51 4.01 3.89 1w0pA1 GLY 423 HA3 0.16 0.19 0.64 -0.51 4.01 4.49 1w0pA1 VAL 424 H 0.02 0.52 -0.14 -0.55 8.24 8.08 1w0pA1 VAL 424 HA 0.03 0.11 0.94 -0.75 4.13 4.46 1w0pA1 VAL 424 HB -0.14 0.02 0.07 -0.04 2.12 2.03 1w0pA1 VAL 424 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1w0pA1 VAL 424 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1w0pA1 SER 425 H 0.01 0.13 0.10 -0.55 8.46 8.15 1w0pA1 SER 425 HA -0.00 0.07 0.38 -0.75 4.49 4.18 1w0pA1 SER 425 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 1w0pA1 SER 425 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 1w0pA1 ALA 426 H -0.01 0.01 0.01 -0.55 8.40 7.86 1w0pA1 ALA 426 HA -0.02 0.10 0.49 -0.75 4.34 4.15 1w0pA1 ALA 426 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 1w0pA1 PRO 427 HA -0.05 0.14 0.63 -0.51 4.44 4.65 1w0pA1 PRO 427 HB2 -0.02 -0.06 -0.05 -0.04 2.28 2.11 1w0pA1 PRO 427 HB3 -0.03 0.01 0.02 -0.04 2.02 1.99 1w0pA1 PRO 427 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.00 1w0pA1 PRO 427 HG3 -0.02 0.11 0.08 -0.04 2.03 2.15 1w0pA1 PRO 427 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 1w0pA1 PRO 427 HD3 -0.02 0.21 0.32 -0.04 3.65 4.13 1w0pA1 ILE 428 H -0.05 0.77 0.37 -0.55 8.25 8.79 1w0pA1 ILE 428 HA -0.04 0.19 0.98 -0.75 4.18 4.55 1w0pA1 ILE 428 HB -0.06 -0.07 0.14 -0.04 1.89 1.85 1w0pA1 ILE 428 HG12 -0.06 0.06 -0.13 -0.04 1.49 1.31 1w0pA1 ILE 428 HG13 -0.09 0.05 -0.16 -0.04 1.21 0.97 1w0pA1 ILE 428 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.63 1w0pA1 ILE 428 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.59 1w0pA1 ILE 429 H -0.03 0.20 0.09 -0.55 8.25 7.96 1w0pA1 ILE 429 HA -0.02 0.13 0.76 -0.75 4.18 4.30 1w0pA1 ILE 429 HB -0.02 0.01 0.13 -0.04 1.89 1.96 1w0pA1 ILE 429 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.33 1w0pA1 ILE 429 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.06 1w0pA1 ILE 429 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.65 1w0pA1 ILE 429 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 1w0pA1 LEU 430 H -0.03 0.55 0.38 -0.55 8.37 8.72 1w0pA1 LEU 430 HA -0.05 0.10 0.60 -0.75 4.35 4.25 1w0pA1 LEU 430 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 1w0pA1 LEU 430 HB3 -0.13 -0.00 -0.07 -0.04 1.64 1.41 1w0pA1 LEU 430 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 1w0pA1 LEU 430 HD13 -0.01 -0.04 -0.19 -0.04 0.93 0.65 1w0pA1 LEU 430 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 1w0pA1 GLN 431 H -0.04 0.35 0.21 -0.55 8.47 8.45 1w0pA1 GLN 431 HA -0.03 0.14 0.69 -0.75 4.36 4.40 1w0pA1 GLN 431 HB2 -0.03 0.00 -0.09 -0.04 2.15 1.99 1w0pA1 GLN 431 HB3 0.00 -0.08 -0.10 -0.04 2.02 1.80 1w0pA1 GLN 431 HG2 -0.19 -0.08 -0.62 -0.04 2.40 1.47 1w0pA1 GLN 431 HG3 -0.09 0.17 -0.28 -0.04 2.39 2.15 1w0pA1 GLN 431 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 1w0pA1 GLN 431 HE22 -0.24 -0.02 -0.07 -0.04 7.69 7.31 1w0pA1 SER 432 H -0.01 0.04 0.15 -0.55 8.46 8.10 1w0pA1 SER 432 HA 0.02 0.16 0.89 -0.75 4.49 4.80 1w0pA1 SER 432 HB2 -0.02 0.03 0.01 -0.04 3.95 3.94 1w0pA1 SER 432 HB3 -0.01 0.02 -0.09 -0.04 3.93 3.82 1w0pA1 GLU 433 H -0.00 -0.03 0.14 -0.55 8.60 8.15 1w0pA1 GLU 433 HA -0.08 0.13 0.53 -0.75 4.29 4.12 1w0pA1 GLU 433 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 1w0pA1 GLU 433 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1w0pA1 GLU 433 HG2 -0.04 0.06 0.04 -0.04 2.34 2.35 1w0pA1 GLU 433 HG3 -0.02 -0.06 0.09 -0.04 2.34 2.31 1w0pA1 HIS 434 H -0.14 0.22 0.20 -0.55 8.41 8.15 1w0pA1 HIS 434 HA 0.02 0.17 0.25 -0.75 4.63 4.32 1w0pA1 HIS 434 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.30 1w0pA1 HIS 434 HB3 0.07 0.03 -0.01 -0.04 3.20 3.25 1w0pA1 HIS 434 HD2 0.00 0.04 -0.08 -0.04 6.97 6.89 1w0pA1 HIS 434 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 1w0pA1 ALA 435 H 0.10 0.05 -0.24 -0.55 8.40 7.77 1w0pA1 ALA 435 HA 0.16 0.15 0.40 -0.75 4.34 4.30 1w0pA1 ALA 435 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 1w0pA1 LYS 436 H 0.08 0.10 -0.14 -0.55 8.42 7.90 1w0pA1 LYS 436 HA 0.11 0.10 0.46 -0.75 4.32 4.24 1w0pA1 LYS 436 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 1w0pA1 LYS 436 HB3 0.14 0.03 0.00 -0.04 1.79 1.92 1w0pA1 LYS 436 HG2 0.09 0.06 0.01 -0.04 1.46 1.57 1w0pA1 LYS 436 HG3 0.06 -0.07 0.03 -0.04 1.46 1.44 1w0pA1 LYS 436 HD2 0.03 -0.10 0.06 -0.04 1.69 1.64 1w0pA1 LYS 436 HD3 0.06 0.05 0.03 -0.04 1.68 1.78 1w0pA1 LYS 436 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1w0pA1 LYS 436 HE3 0.05 0.04 0.01 -0.04 2.99 3.04 1w0pA1 VAL 437 H 0.06 0.39 -0.29 -0.55 8.24 7.85 1w0pA1 VAL 437 HA -0.03 -0.09 0.28 -0.75 4.13 3.54 1w0pA1 VAL 437 HB -0.14 0.17 0.03 -0.04 2.12 2.14 1w0pA1 VAL 437 HG13 -0.53 0.05 -0.28 -0.04 0.97 0.17 1w0pA1 VAL 437 HG23 0.02 0.03 -0.33 -0.04 0.95 0.64 1w0pA1 HIS 438 H 0.06 0.29 -0.38 -0.55 8.41 7.84 1w0pA1 HIS 438 HA -0.00 0.25 0.94 -0.75 4.63 5.06 1w0pA1 HIS 438 HB2 0.01 0.02 0.05 -0.04 3.26 3.30 1w0pA1 HIS 438 HB3 -0.04 -0.05 0.15 -0.04 3.20 3.22 1w0pA1 HIS 438 HD2 -0.00 0.11 0.01 -0.04 6.97 7.04 1w0pA1 HIS 438 HE1 -0.02 -0.11 -0.08 -0.04 7.75 7.50 1w0pA1 SER 439 H 0.07 0.32 -0.34 -0.55 8.46 7.97 1w0pA1 SER 439 HA -0.06 0.13 0.79 -0.75 4.49 4.59 1w0pA1 SER 439 HB2 -0.07 -0.10 0.14 -0.04 3.95 3.88 1w0pA1 SER 439 HB3 0.01 0.11 0.08 -0.04 3.93 4.09 1w0pA1 PHE 440 H 0.06 0.08 0.11 -0.55 8.34 8.04 1w0pA1 PHE 440 HA 0.01 0.20 0.40 -0.75 4.62 4.48 1w0pA1 PHE 440 HB2 -0.07 -0.00 0.07 -0.04 3.15 3.11 1w0pA1 PHE 440 HB3 -0.04 -0.07 -0.14 -0.04 3.06 2.77 1w0pA1 PHE 440 HD2 0.04 -0.01 -0.25 -0.04 7.28 7.02 1w0pA1 PHE 440 HE2 0.11 0.03 -0.25 -0.04 7.38 7.22 1w0pA1 PHE 440 HZ 0.16 -0.04 -0.28 -0.04 7.32 7.12 1w0pA1 HIS 441 H 0.28 0.56 0.36 -0.55 8.41 9.07 1w0pA1 HIS 441 HA -0.00 0.11 0.75 -0.75 4.63 4.74 1w0pA1 HIS 441 HB2 -0.11 0.05 0.06 -0.04 3.26 3.22 1w0pA1 HIS 441 HB3 -0.36 -0.10 -0.01 -0.04 3.20 2.69 1w0pA1 HIS 441 HD2 0.08 0.08 -0.08 -0.04 6.97 7.00 1w0pA1 HIS 441 HE1 0.00 -0.11 -0.04 -0.04 7.75 7.57 1w0pA1 ASP 442 H -0.00 0.14 0.17 -0.55 8.40 8.16 1w0pA1 ASP 442 HA 0.10 0.18 0.87 -0.75 4.63 5.03 1w0pA1 ASP 442 HB2 0.00 -0.06 0.21 -0.04 2.71 2.82 1w0pA1 ASP 442 HB3 0.03 0.00 -0.04 -0.04 2.70 2.65 1w0pA1 TYR 443 H 0.32 0.80 0.39 -0.55 8.29 9.24 1w0pA1 TYR 443 HA 0.14 0.24 0.97 -0.75 4.56 5.16 1w0pA1 TYR 443 HB2 0.14 0.01 0.29 -0.04 3.06 3.46 1w0pA1 TYR 443 HB3 0.15 -0.02 0.03 -0.04 2.98 3.10 1w0pA1 TYR 443 HD2 0.11 0.10 0.08 -0.04 7.15 7.40 1w0pA1 TYR 443 HE2 0.09 0.08 -0.02 -0.04 6.85 6.96 1w0pA1 GLU 444 H 0.22 0.77 0.41 -0.55 8.60 9.45 1w0pA1 GLU 444 HA 0.20 0.38 1.23 -0.75 4.29 5.35 1w0pA1 GLU 444 HB2 0.08 -0.06 -0.07 -0.04 2.09 2.00 1w0pA1 GLU 444 HB3 0.16 -0.07 0.13 -0.04 1.99 2.17 1w0pA1 GLU 444 HG2 0.05 -0.03 -0.30 -0.04 2.34 2.01 1w0pA1 GLU 444 HG3 0.07 0.12 -0.03 -0.04 2.34 2.46 1w0pA1 LEU 445 H 0.25 0.61 0.39 -0.55 8.37 9.07 1w0pA1 LEU 445 HA 0.26 0.32 1.02 -0.75 4.35 5.19 1w0pA1 LEU 445 HB2 0.39 -0.08 0.17 -0.04 1.64 2.08 1w0pA1 LEU 445 HB3 0.17 -0.01 -0.06 -0.04 1.64 1.70 1w0pA1 LEU 445 HG 0.34 0.02 -0.20 -0.04 1.64 1.76 1w0pA1 LEU 445 HD13 0.41 -0.00 -0.14 -0.04 0.93 1.16 1w0pA1 LEU 445 HD23 0.48 0.02 -0.18 -0.04 0.89 1.17 1w0pA1 GLN 446 H 0.12 0.67 0.30 -0.55 8.47 9.02 1w0pA1 GLN 446 HA -0.09 0.22 1.17 -0.75 4.36 4.90 1w0pA1 GLN 446 HB2 0.29 0.02 0.18 -0.04 2.15 2.60 1w0pA1 GLN 446 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 1w0pA1 GLN 446 HG2 -0.05 0.02 0.00 -0.04 2.40 2.33 1w0pA1 GLN 446 HG3 -0.04 -0.03 -0.23 -0.04 2.39 2.04 1w0pA1 GLN 446 HE21 -0.56 0.01 -0.08 -0.04 6.97 6.30 1w0pA1 GLN 446 HE22 -0.51 -0.02 -0.11 -0.04 7.69 7.02 1w0pA1 TYR 447 H -0.67 0.66 0.34 -0.55 8.29 8.07 1w0pA1 TYR 447 HA -0.69 0.20 0.92 -0.75 4.56 4.23 1w0pA1 TYR 447 HB2 -2.37 -0.03 -0.03 -0.04 3.06 0.59 1w0pA1 TYR 447 HB3 -2.48 -0.04 0.19 -0.04 2.98 0.61 1w0pA1 TYR 447 HD2 -0.62 -0.04 -0.22 -0.04 7.15 6.22 1w0pA1 TYR 447 HE2 0.05 0.09 -0.25 -0.04 6.85 6.70 1w0pA1 SER 448 H -0.76 0.81 0.34 -0.55 8.46 8.31 1w0pA1 SER 448 HA -0.46 0.09 0.91 -0.75 4.49 4.28 1w0pA1 SER 448 HB2 -0.26 0.09 0.02 -0.04 3.95 3.76 1w0pA1 SER 448 HB3 -0.34 0.08 0.18 -0.04 3.93 3.82 1w0pA1 ALA 449 H -0.41 0.14 0.04 -0.55 8.40 7.62 1w0pA1 ALA 449 HA -0.40 0.20 0.34 -0.75 4.34 3.73 1w0pA1 ALA 449 HB3 -0.03 0.01 -0.27 -0.04 1.41 1.09 1w0pA1 LEU 450 H -0.26 0.00 -0.09 -0.55 8.37 7.47 1w0pA1 LEU 450 HA -0.27 0.17 0.46 -0.75 4.35 3.95 1w0pA1 LEU 450 HB2 -0.16 -0.08 0.07 -0.04 1.64 1.43 1w0pA1 LEU 450 HB3 -0.13 0.06 -0.02 -0.04 1.64 1.52 1w0pA1 LEU 450 HG -0.11 -0.06 0.04 -0.04 1.64 1.47 1w0pA1 LEU 450 HD13 -0.07 0.00 0.01 -0.04 0.93 0.84 1w0pA1 LEU 450 HD23 -0.07 0.03 0.01 -0.04 0.89 0.82 1w0pA1 ASN 451 H -0.30 -0.03 -0.28 -0.55 8.53 7.37 1w0pA1 ASN 451 HA -0.11 0.20 0.66 -0.75 4.76 4.75 1w0pA1 ASN 451 HB2 -0.18 -0.04 0.00 -0.04 2.88 2.63 1w0pA1 ASN 451 HB3 -0.08 0.04 0.03 -0.04 2.79 2.74 1w0pA1 ASN 451 HD21 -0.06 -0.01 -0.09 -0.04 7.03 6.84 1w0pA1 ASN 451 HD22 -0.06 0.09 -0.07 -0.04 7.74 7.67 1w0pA1 HIS 452 H -0.45 0.15 -0.45 -0.55 8.41 7.12 1w0pA1 HIS 452 HA -0.00 0.04 0.28 -0.75 4.63 4.20 1w0pA1 HIS 452 HB2 0.01 0.13 -0.09 -0.04 3.26 3.27 1w0pA1 HIS 452 HB3 0.07 -0.06 0.17 -0.04 3.20 3.34 1w0pA1 HIS 452 HD2 0.00 -0.02 -0.15 -0.04 6.97 6.76 1w0pA1 HIS 452 HE1 0.05 -0.07 0.02 -0.04 7.75 7.70 1w0pA1 THR 453 H -0.27 0.22 -0.03 -0.55 8.28 7.66 1w0pA1 THR 453 HA 0.05 0.20 0.67 -0.75 4.39 4.55 1w0pA1 THR 453 HB 0.02 0.20 -0.36 -0.04 4.32 4.14 1w0pA1 THR 453 HG23 -0.09 -0.05 -0.25 -0.04 1.22 0.78 1w0pA1 THR 454 H -0.19 0.64 0.30 -0.55 8.28 8.48 1w0pA1 THR 454 HA -0.35 0.25 1.07 -0.75 4.39 4.60 1w0pA1 THR 454 HB -1.13 0.02 0.04 -0.04 4.32 3.21 1w0pA1 THR 454 HG23 -0.39 -0.02 -0.32 -0.04 1.22 0.45 1w0pA1 THR 455 H -0.07 0.63 0.33 -0.55 8.28 8.61 1w0pA1 THR 455 HA 0.08 0.24 1.20 -0.75 4.39 5.16 1w0pA1 THR 455 HB 0.11 -0.03 0.15 -0.04 4.32 4.51 1w0pA1 THR 455 HG23 -0.51 0.02 -0.15 -0.04 1.22 0.54 1w0pA1 LEU 456 H 0.08 0.71 0.41 -0.55 8.37 9.03 1w0pA1 LEU 456 HA 0.27 0.28 1.01 -0.75 4.35 5.15 1w0pA1 LEU 456 HB2 0.31 -0.03 -0.01 -0.04 1.64 1.87 1w0pA1 LEU 456 HB3 0.06 -0.06 0.18 -0.04 1.64 1.77 1w0pA1 LEU 456 HG 0.10 0.00 -0.39 -0.04 1.64 1.31 1w0pA1 LEU 456 HD13 0.32 0.03 -0.06 -0.04 0.93 1.17 1w0pA1 LEU 456 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1w0pA1 PHE 457 H 0.36 0.80 0.46 -0.55 8.34 9.41 1w0pA1 PHE 457 HA 0.03 0.31 0.96 -0.75 4.62 5.16 1w0pA1 PHE 457 HB2 0.04 -0.06 0.08 -0.04 3.15 3.17 1w0pA1 PHE 457 HB3 0.01 -0.10 -0.21 -0.04 3.06 2.73 1w0pA1 PHE 457 HD2 0.03 0.11 -0.33 -0.04 7.28 7.04 1w0pA1 PHE 457 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.25 1w0pA1 PHE 457 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 1w0pA1 VAL 458 H 0.07 0.71 0.22 -0.55 8.24 8.69 1w0pA1 VAL 458 HA -0.11 0.34 1.03 -0.75 4.13 4.63 1w0pA1 VAL 458 HB -0.08 0.04 0.12 -0.04 2.12 2.16 1w0pA1 VAL 458 HG13 -0.36 0.00 -0.12 -0.04 0.97 0.46 1w0pA1 VAL 458 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 1w0pA1 ASP 459 H -0.03 0.56 0.28 -0.55 8.40 8.66 1w0pA1 ASP 459 HA 0.01 -0.01 0.39 -0.75 4.63 4.27 1w0pA1 ASP 459 HB2 0.03 0.21 0.01 -0.04 2.71 2.91 1w0pA1 ASP 459 HB3 0.03 0.03 0.26 -0.04 2.70 2.98 1w0pA1 GLY 460 H 0.07 0.06 -0.31 -0.55 8.43 7.70 1w0pA1 GLY 460 HA2 0.04 -0.03 0.21 -0.51 4.01 3.72 1w0pA1 GLY 460 HA3 0.03 0.16 0.50 -0.51 4.01 4.18 1w0pA1 GLN 461 H 0.09 0.42 -0.49 -0.55 8.47 7.94 1w0pA1 GLN 461 HA 0.10 0.13 0.83 -0.75 4.36 4.66 1w0pA1 GLN 461 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 1w0pA1 GLN 461 HB3 0.01 0.05 -0.00 -0.04 2.02 2.04 1w0pA1 GLN 461 HG2 0.03 0.10 -0.10 -0.04 2.40 2.39 1w0pA1 GLN 461 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1w0pA1 GLN 461 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1w0pA1 GLN 461 HE22 0.03 0.07 -0.11 -0.04 7.69 7.64 1w0pA1 GLN 462 H 0.05 0.15 0.15 -0.55 8.47 8.28 1w0pA1 GLN 462 HA -0.59 0.06 0.53 -0.75 4.36 3.59 1w0pA1 GLN 462 HB2 -0.06 -0.00 0.09 -0.04 2.15 2.14 1w0pA1 GLN 462 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 1w0pA1 GLN 462 HG2 -0.21 0.02 -0.22 -0.04 2.40 1.95 1w0pA1 GLN 462 HG3 -0.64 -0.01 -0.05 -0.04 2.39 1.65 1w0pA1 GLN 462 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1w0pA1 GLN 462 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.63 1w0pA1 ILE 463 H -0.25 0.60 0.44 -0.55 8.25 8.49 1w0pA1 ILE 463 HA -0.07 0.21 0.98 -0.75 4.18 4.54 1w0pA1 ILE 463 HB -0.06 -0.03 0.12 -0.04 1.89 1.89 1w0pA1 ILE 463 HG12 -0.05 0.09 -0.02 -0.04 1.49 1.47 1w0pA1 ILE 463 HG13 -0.02 -0.06 -0.11 -0.04 1.21 0.97 1w0pA1 ILE 463 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1w0pA1 ILE 463 HD13 -0.04 0.03 -0.16 -0.04 0.88 0.67 1w0pA1 THR 464 H -0.10 0.29 0.36 -0.55 8.28 8.28 1w0pA1 THR 464 HA -0.03 0.14 0.58 -0.75 4.39 4.33 1w0pA1 THR 464 HB -0.06 0.17 -0.16 -0.04 4.32 4.23 1w0pA1 THR 464 HG23 -0.11 -0.03 -0.17 -0.04 1.22 0.87 1w0pA1 THR 465 H 0.08 0.30 0.22 -0.55 8.28 8.33 1w0pA1 THR 465 HA 0.22 0.27 1.08 -0.75 4.39 5.20 1w0pA1 THR 465 HB 0.07 -0.01 0.06 -0.04 4.32 4.40 1w0pA1 THR 465 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 1w0pA1 TRP 466 H 0.40 0.64 0.37 -0.55 7.97 8.83 1w0pA1 TRP 466 HA 0.07 0.16 0.60 -0.75 4.62 4.69 1w0pA1 TRP 466 HB2 0.08 0.02 0.16 -0.04 3.23 3.44 1w0pA1 TRP 466 HB3 0.06 0.04 -0.29 -0.04 3.23 3.00 1w0pA1 TRP 466 HD1 0.09 0.18 0.03 -0.04 7.22 7.48 1w0pA1 TRP 466 HE1 0.13 -0.01 0.11 -0.04 10.20 10.39 1w0pA1 TRP 466 HE3 0.06 0.02 -0.08 -0.04 7.59 7.55 1w0pA1 TRP 466 HZ2 0.24 -0.11 -0.17 -0.04 7.44 7.36 1w0pA1 TRP 466 HZ3 0.07 -0.01 -0.27 -0.04 7.13 6.88 1w0pA1 TRP 466 HH2 0.18 0.01 -0.22 -0.04 7.19 7.13 1w0pA1 ALA 467 H 0.26 0.19 0.19 -0.55 8.40 8.49 1w0pA1 ALA 467 HA 0.09 0.16 0.86 -0.75 4.34 4.70 1w0pA1 ALA 467 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1w0pA1 GLY 468 H -0.18 -0.01 -0.05 -0.55 8.43 7.64 1w0pA1 GLY 468 HA2 -0.03 0.01 0.40 -0.51 4.01 3.89 1w0pA1 GLY 468 HA3 -0.81 0.07 0.44 -0.51 4.01 3.21 1w0pA1 GLU 469 H -0.26 0.38 0.37 -0.55 8.60 8.54 1w0pA1 GLU 469 HA -0.03 0.17 0.85 -0.75 4.29 4.53 1w0pA1 GLU 469 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.99 1w0pA1 GLU 469 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1w0pA1 GLU 469 HG2 0.05 0.09 -0.14 -0.04 2.34 2.29 1w0pA1 GLU 469 HG3 0.08 -0.05 -0.56 -0.04 2.34 1.77 1w0pA1 VAL 470 H -0.03 0.11 0.16 -0.55 8.24 7.93 1w0pA1 VAL 470 HA -0.05 0.24 0.55 -0.75 4.13 4.11 1w0pA1 VAL 470 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 1w0pA1 VAL 470 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 1w0pA1 VAL 470 HG23 -0.02 0.01 0.10 -0.04 0.95 1.00 1w0pA1 SER 471 H -0.04 0.63 0.10 -0.55 8.46 8.60 1w0pA1 SER 471 HA -0.03 0.05 0.43 -0.75 4.49 4.19 1w0pA1 SER 471 HB2 -0.04 0.19 -0.21 -0.04 3.95 3.86 1w0pA1 SER 471 HB3 -0.06 -0.06 -0.33 -0.04 3.93 3.43 1w0pA1 GLN 472 H -0.02 0.14 0.04 -0.55 8.47 8.08 1w0pA1 GLN 472 HA -0.02 0.40 0.68 -0.75 4.36 4.67 1w0pA1 GLN 472 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.07 1w0pA1 GLN 472 HB3 -0.02 0.04 0.13 -0.04 2.02 2.12 1w0pA1 GLN 472 HG2 -0.01 -0.08 -0.14 -0.04 2.40 2.13 1w0pA1 GLN 472 HG3 -0.01 -0.00 -0.02 -0.04 2.39 2.32 1w0pA1 GLN 472 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 1w0pA1 GLN 472 HE22 -0.01 -0.13 -0.26 -0.04 7.69 7.24 1w0pA1 GLU 473 H -0.03 -0.04 -0.25 -0.55 8.60 7.73 1w0pA1 GLU 473 HA -0.03 0.15 0.43 -0.75 4.29 4.09 1w0pA1 GLU 473 HB2 -0.03 -0.05 -0.13 -0.04 2.09 1.84 1w0pA1 GLU 473 HB3 -0.03 0.03 -0.10 -0.04 1.99 1.85 1w0pA1 GLU 473 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 1w0pA1 GLU 473 HG3 -0.02 -0.12 -0.03 -0.04 2.34 2.13 1w0pA1 ASN 474 H -0.06 0.23 0.01 -0.55 8.53 8.17 1w0pA1 ASN 474 HA -0.10 0.19 0.50 -0.75 4.76 4.59 1w0pA1 ASN 474 HB2 -0.06 0.05 -0.20 -0.04 2.88 2.63 1w0pA1 ASN 474 HB3 -0.07 0.13 0.21 -0.04 2.79 3.02 1w0pA1 ASN 474 HD21 -0.07 0.34 -0.14 -0.04 7.03 7.11 1w0pA1 ASN 474 HD22 -0.05 0.00 -0.20 -0.04 7.74 7.45 1w0pA1 ASN 475 H -0.12 0.43 0.27 -0.55 8.53 8.56 1w0pA1 ASN 475 HA -0.14 0.13 0.59 -0.75 4.76 4.59 1w0pA1 ASN 475 HB2 -0.08 0.08 -0.07 -0.04 2.88 2.77 1w0pA1 ASN 475 HB3 -0.08 0.10 -0.18 -0.04 2.79 2.59 1w0pA1 ASN 475 HD21 -0.02 -0.00 -0.25 -0.04 7.03 6.72 1w0pA1 ASN 475 HD22 -0.04 0.02 -0.27 -0.04 7.74 7.41 1w0pA1 ILE 476 H -0.11 0.55 0.32 -0.55 8.25 8.46 1w0pA1 ILE 476 HA 0.03 0.28 0.98 -0.75 4.18 4.71 1w0pA1 ILE 476 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 1w0pA1 ILE 476 HG12 0.35 -0.02 -0.11 -0.04 1.49 1.67 1w0pA1 ILE 476 HG13 0.15 0.20 0.20 -0.04 1.21 1.73 1w0pA1 ILE 476 HG23 -0.11 0.02 0.01 -0.04 0.93 0.81 1w0pA1 ILE 476 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.89 1w0pA1 GLN 477 H 0.21 0.59 0.35 -0.55 8.47 9.07 1w0pA1 GLN 477 HA 0.40 0.38 1.00 -0.75 4.36 5.39 1w0pA1 GLN 477 HB2 0.11 -0.04 -0.26 -0.04 2.15 1.91 1w0pA1 GLN 477 HB3 0.12 -0.08 -0.11 -0.04 2.02 1.91 1w0pA1 GLN 477 HG2 0.08 0.01 -0.27 -0.04 2.40 2.18 1w0pA1 GLN 477 HG3 0.07 0.10 -0.21 -0.04 2.39 2.32 1w0pA1 GLN 477 HE21 0.03 -0.00 -0.20 -0.04 6.97 6.76 1w0pA1 GLN 477 HE22 0.06 -0.01 -0.26 -0.04 7.69 7.44 1w0pA1 PHE 478 H 0.07 0.52 0.39 -0.55 8.34 8.77 1w0pA1 PHE 478 HA 0.12 0.32 0.79 -0.75 4.62 5.10 1w0pA1 PHE 478 HB2 0.12 0.06 0.23 -0.04 3.15 3.52 1w0pA1 PHE 478 HB3 0.16 -0.03 -0.10 -0.04 3.06 3.05 1w0pA1 PHE 478 HD2 0.14 0.01 -0.14 -0.04 7.28 7.25 1w0pA1 PHE 478 HE2 -0.79 0.01 -0.12 -0.04 7.38 6.44 1w0pA1 PHE 478 HZ -0.87 -0.01 -0.10 -0.04 7.32 6.30 1w0pA1 GLY 479 H 0.24 0.46 0.37 -0.55 8.43 8.95 1w0pA1 GLY 479 HA2 0.13 0.01 0.37 -0.51 4.01 4.00 1w0pA1 GLY 479 HA3 -0.06 0.27 1.10 -0.51 4.01 4.82 1w0pA1 ASN 480 H -0.01 0.47 0.30 -0.55 8.53 8.74 1w0pA1 ASN 480 HA 0.04 0.27 0.96 -0.75 4.76 5.27 1w0pA1 ASN 480 HB2 0.01 -0.01 0.09 -0.04 2.88 2.92 1w0pA1 ASN 480 HB3 -0.01 -0.14 0.26 -0.04 2.79 2.86 1w0pA1 ASN 480 HD21 0.08 0.25 0.02 -0.04 7.03 7.34 1w0pA1 ASN 480 HD22 0.06 -0.13 -0.12 -0.04 7.74 7.51 1w0pA1 ALA 481 H 0.03 0.73 0.28 -0.55 8.40 8.90 1w0pA1 ALA 481 HA -0.01 0.17 0.72 -0.75 4.34 4.46 1w0pA1 ALA 481 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.35 1w0pA1 ASP 482 H 0.03 0.33 -0.08 -0.55 8.40 8.14 1w0pA1 ASP 482 HA 0.02 0.15 0.93 -0.75 4.63 4.98 1w0pA1 ASP 482 HB2 0.03 0.02 -0.19 -0.04 2.71 2.53 1w0pA1 ASP 482 HB3 0.04 0.06 0.08 -0.04 2.70 2.85 1w0pA1 ALA 483 H 0.01 0.18 -0.01 -0.55 8.40 8.04 1w0pA1 ALA 483 HA 0.03 0.14 0.01 -0.75 4.34 3.77 1w0pA1 ALA 483 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 1w0pA1 GLN 484 H 0.04 -0.02 -0.41 -0.55 8.47 7.53 1w0pA1 GLN 484 HA 0.06 0.21 0.67 -0.75 4.36 4.53 1w0pA1 GLN 484 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.07 1w0pA1 GLN 484 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1w0pA1 GLN 484 HG2 0.03 0.06 -0.06 -0.04 2.40 2.39 1w0pA1 GLN 484 HG3 0.02 -0.10 -0.15 -0.04 2.39 2.13 1w0pA1 GLN 484 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1w0pA1 GLN 484 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1w0pA1 ILE 485 H 0.07 0.36 -0.44 -0.55 8.25 7.69 1w0pA1 ILE 485 HA 0.08 0.15 0.92 -0.75 4.18 4.57 1w0pA1 ILE 485 HB 0.06 -0.03 0.04 -0.04 1.89 1.91 1w0pA1 ILE 485 HG12 0.05 0.10 -0.14 -0.04 1.49 1.46 1w0pA1 ILE 485 HG13 0.04 -0.16 -0.41 -0.04 1.21 0.65 1w0pA1 ILE 485 HG23 0.06 0.02 -0.20 -0.04 0.93 0.77 1w0pA1 ILE 485 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 1w0pA1 ASP 486 H 0.13 0.09 0.09 -0.55 8.40 8.15 1w0pA1 ASP 486 HA 0.26 0.37 0.66 -0.75 4.63 5.17 1w0pA1 ASP 486 HB2 0.14 -0.05 0.12 -0.04 2.71 2.89 1w0pA1 ASP 486 HB3 0.24 0.01 0.00 -0.04 2.70 2.92 1w0pA1 GLY 487 H 0.37 0.40 0.17 -0.55 8.43 8.83 1w0pA1 GLY 487 HA2 0.24 0.08 0.43 -0.51 4.01 4.26 1w0pA1 GLY 487 HA3 0.14 0.24 0.46 -0.51 4.01 4.33 1w0pA1 ARG 488 H 0.15 0.57 0.28 -0.55 8.46 8.91 1w0pA1 ARG 488 HA -0.16 0.27 1.12 -0.75 4.34 4.82 1w0pA1 ARG 488 HB2 -0.43 -0.03 -0.08 -0.04 1.90 1.32 1w0pA1 ARG 488 HB3 0.13 -0.07 0.09 -0.04 1.80 1.90 1w0pA1 ARG 488 HG2 -0.09 -0.05 -0.26 -0.04 1.67 1.23 1w0pA1 ARG 488 HG3 -0.23 0.14 -0.12 -0.04 1.67 1.43 1w0pA1 ARG 488 HD2 -1.16 -0.03 -0.10 -0.04 3.22 1.90 1w0pA1 ARG 488 HD3 0.01 0.02 -0.12 -0.04 3.22 3.09 1w0pA1 LEU 489 H 0.00 0.51 0.38 -0.55 8.37 8.72 1w0pA1 LEU 489 HA -0.01 0.20 1.12 -0.75 4.35 4.90 1w0pA1 LEU 489 HB2 0.08 0.08 0.08 -0.04 1.64 1.84 1w0pA1 LEU 489 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.56 1w0pA1 LEU 489 HG 0.16 -0.03 -0.12 -0.04 1.64 1.61 1w0pA1 LEU 489 HD13 0.17 -0.03 -0.06 -0.04 0.93 0.98 1w0pA1 LEU 489 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 1w0pA1 HIS 490 H 0.06 0.70 0.39 -0.55 8.41 9.01 1w0pA1 HIS 490 HA 0.04 0.26 1.07 -0.75 4.63 5.24 1w0pA1 HIS 490 HB2 -0.08 -0.00 0.04 -0.04 3.26 3.18 1w0pA1 HIS 490 HB3 0.23 -0.00 -0.11 -0.04 3.20 3.27 1w0pA1 HIS 490 HD2 -0.08 0.08 -1.00 -0.04 6.97 5.93 1w0pA1 HIS 490 HE1 -0.02 0.04 -0.18 -0.04 7.75 7.55 1w0pA1 VAL 491 H 0.22 0.72 0.38 -0.55 8.24 9.02 1w0pA1 VAL 491 HA 0.30 0.33 1.23 -0.75 4.13 5.23 1w0pA1 VAL 491 HB 0.18 -0.03 0.09 -0.04 2.12 2.32 1w0pA1 VAL 491 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 1w0pA1 VAL 491 HG23 0.12 0.01 -0.20 -0.04 0.95 0.84 1w0pA1 GLN 492 H 0.06 0.56 0.40 -0.55 8.47 8.95 1w0pA1 GLN 492 HA -0.03 0.16 1.09 -0.75 4.36 4.83 1w0pA1 GLN 492 HB2 -0.30 0.00 0.14 -0.04 2.15 1.95 1w0pA1 GLN 492 HB3 -0.19 -0.05 0.12 -0.04 2.02 1.86 1w0pA1 GLN 492 HG2 -0.17 0.26 0.11 -0.04 2.40 2.57 1w0pA1 GLN 492 HG3 -0.90 -0.05 -0.19 -0.04 2.39 1.21 1w0pA1 GLN 492 HE21 -0.29 0.01 0.02 -0.04 6.97 6.67 1w0pA1 GLN 492 HE22 -0.01 0.33 0.11 -0.04 7.69 8.08 1w0pA1 LYS 493 H -0.03 0.24 0.34 -0.55 8.42 8.41 1w0pA1 LYS 493 HA -0.14 0.28 0.81 -0.75 4.32 4.51 1w0pA1 LYS 493 HB2 -0.07 0.08 -0.20 -0.04 1.87 1.64 1w0pA1 LYS 493 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.64 1w0pA1 LYS 493 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 1w0pA1 LYS 493 HG3 -0.04 0.03 0.07 -0.04 1.46 1.49 1w0pA1 LYS 493 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 1w0pA1 LYS 493 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 1w0pA1 LYS 493 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.83 1w0pA1 LYS 493 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1w0pA1 ILE 494 H 0.04 0.58 0.34 -0.55 8.25 8.66 1w0pA1 ILE 494 HA 0.08 0.34 1.07 -0.75 4.18 4.91 1w0pA1 ILE 494 HB 0.21 -0.05 0.13 -0.04 1.89 2.13 1w0pA1 ILE 494 HG12 -0.13 0.06 0.04 -0.04 1.49 1.42 1w0pA1 ILE 494 HG13 -0.11 -0.17 -0.53 -0.04 1.21 0.36 1w0pA1 ILE 494 HG23 0.24 0.01 -0.10 -0.04 0.93 1.04 1w0pA1 ILE 494 HD13 -1.06 0.00 -0.08 -0.04 0.88 -0.30 1w0pA1 VAL 495 H 0.11 0.65 0.42 -0.55 8.24 8.87 1w0pA1 VAL 495 HA 0.11 0.33 0.97 -0.75 4.13 4.78 1w0pA1 VAL 495 HB 0.06 -0.08 0.05 -0.04 2.12 2.12 1w0pA1 VAL 495 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 1w0pA1 VAL 495 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1w0pA1 LEU 496 H 0.05 0.59 0.38 -0.55 8.37 8.84 1w0pA1 LEU 496 HA 0.09 0.25 1.07 -0.75 4.35 5.01 1w0pA1 LEU 496 HB2 0.01 0.03 -0.02 -0.04 1.64 1.61 1w0pA1 LEU 496 HB3 -0.03 -0.10 0.17 -0.04 1.64 1.64 1w0pA1 LEU 496 HG -0.07 -0.01 -0.16 -0.04 1.64 1.35 1w0pA1 LEU 496 HD13 -0.16 0.05 0.00 -0.04 0.93 0.78 1w0pA1 LEU 496 HD23 -0.20 -0.00 -0.09 -0.04 0.89 0.55 1w0pA1 THR 497 H 0.13 0.76 0.45 -0.55 8.28 9.06 1w0pA1 THR 497 HA 0.02 0.25 1.17 -0.75 4.39 5.07 1w0pA1 THR 497 HB 0.03 -0.00 -0.22 -0.04 4.32 4.09 1w0pA1 THR 497 HG23 0.09 0.02 -0.08 -0.04 1.22 1.21 1w0pA1 GLN 498 H 0.09 0.64 0.28 -0.55 8.47 8.93 1w0pA1 GLN 498 HA 0.17 0.09 0.76 -0.75 4.36 4.63 1w0pA1 GLN 498 HB2 0.17 0.00 -0.02 -0.04 2.15 2.25 1w0pA1 GLN 498 HB3 0.10 0.01 0.08 -0.04 2.02 2.18 1w0pA1 GLN 498 HG2 0.12 -0.03 -0.13 -0.04 2.40 2.32 1w0pA1 GLN 498 HG3 0.20 0.37 0.21 -0.04 2.39 3.12 1w0pA1 GLN 498 HE21 0.30 0.18 0.06 -0.04 6.97 7.48 1w0pA1 GLN 498 HE22 0.36 0.32 -0.31 -0.04 7.69 8.02 1w0pA1 GLN 499 H 0.10 0.22 0.14 -0.55 8.47 8.37 1w0pA1 GLN 499 HA 0.06 0.02 0.35 -0.75 4.36 4.03 1w0pA1 GLN 499 HB2 0.07 0.16 -0.11 -0.04 2.15 2.23 1w0pA1 GLN 499 HB3 0.04 0.03 0.22 -0.04 2.02 2.28 1w0pA1 GLN 499 HG2 0.05 -0.02 0.09 -0.04 2.40 2.48 1w0pA1 GLN 499 HG3 0.08 0.01 -0.04 -0.04 2.39 2.39 1w0pA1 GLN 499 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1w0pA1 GLN 499 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 1w0pA1 GLY 500 H 0.06 0.01 -0.17 -0.55 8.43 7.79 1w0pA1 GLY 500 HA2 0.05 -0.02 0.21 -0.51 4.01 3.73 1w0pA1 GLY 500 HA3 0.05 0.10 0.36 -0.51 4.01 4.01 1w0pA1 HIS 501 H 0.12 0.12 -0.40 -0.55 8.41 7.71 1w0pA1 HIS 501 HA 0.01 0.17 0.91 -0.75 4.63 4.97 1w0pA1 HIS 501 HB2 0.01 0.08 -0.15 -0.04 3.26 3.17 1w0pA1 HIS 501 HB3 0.02 0.08 0.05 -0.04 3.20 3.30 1w0pA1 HIS 501 HD2 -0.00 -0.06 -0.17 -0.04 6.97 6.69 1w0pA1 HIS 501 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1w0pA1 ASN 502 H -0.29 0.20 0.09 -0.55 8.53 7.98 1w0pA1 ASN 502 HA -0.11 0.10 0.77 -0.75 4.76 4.77 1w0pA1 ASN 502 HB2 -0.16 0.01 0.14 -0.04 2.88 2.83 1w0pA1 ASN 502 HB3 -0.09 0.05 -0.08 -0.04 2.79 2.62 1w0pA1 ASN 502 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1w0pA1 ASN 502 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 1w0pA1 LEU 503 H -0.09 0.46 0.45 -0.55 8.37 8.64 1w0pA1 LEU 503 HA -0.12 0.10 0.54 -0.75 4.35 4.12 1w0pA1 LEU 503 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.55 1w0pA1 LEU 503 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.50 1w0pA1 LEU 503 HG -0.00 0.05 0.01 -0.04 1.64 1.66 1w0pA1 LEU 503 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 1w0pA1 LEU 503 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 1w0pA1 VAL 504 H -0.05 0.28 0.23 -0.55 8.24 8.15 1w0pA1 VAL 504 HA -0.03 0.25 0.77 -0.75 4.13 4.37 1w0pA1 VAL 504 HB -0.03 0.04 -0.02 -0.04 2.12 2.07 1w0pA1 VAL 504 HG13 -0.21 0.01 -0.25 -0.04 0.97 0.48 1w0pA1 VAL 504 HG23 0.04 -0.04 -0.10 -0.04 0.95 0.81 1w0pA1 GLU 505 H 0.14 0.32 0.09 -0.55 8.60 8.60 1w0pA1 GLU 505 HA 0.14 0.21 0.88 -0.75 4.29 4.76 1w0pA1 GLU 505 HB2 0.03 0.02 -0.17 -0.04 2.09 1.92 1w0pA1 GLU 505 HB3 0.06 0.03 0.06 -0.04 1.99 2.10 1w0pA1 GLU 505 HG2 0.05 -0.05 -0.20 -0.04 2.34 2.10 1w0pA1 GLU 505 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 1w0pA1 PHE 506 H 0.25 0.71 0.27 -0.55 8.34 9.02 1w0pA1 PHE 506 HA 0.09 0.20 0.86 -0.75 4.62 5.01 1w0pA1 PHE 506 HB2 0.22 0.08 -0.08 -0.04 3.15 3.33 1w0pA1 PHE 506 HB3 0.01 -0.04 0.18 -0.04 3.06 3.16 1w0pA1 PHE 506 HD2 -0.22 0.02 -0.05 -0.04 7.28 6.99 1w0pA1 PHE 506 HE2 -0.18 0.06 -0.10 -0.04 7.38 7.13 1w0pA1 PHE 506 HZ -0.63 0.04 -0.06 -0.04 7.32 6.63 1w0pA1 ASP 507 H -0.04 0.29 0.02 -0.55 8.40 8.12 1w0pA1 ASP 507 HA -0.16 0.17 0.98 -0.75 4.63 4.88 1w0pA1 ASP 507 HB2 -0.03 0.04 0.06 -0.04 2.71 2.73 1w0pA1 ASP 507 HB3 0.01 0.04 0.24 -0.04 2.70 2.95 1w0pA1 ALA 508 H -0.61 0.29 -0.13 -0.55 8.40 7.41 1w0pA1 ALA 508 HA -0.29 0.06 0.38 -0.75 4.34 3.74 1w0pA1 ALA 508 HB3 -0.31 0.00 0.01 -0.04 1.41 1.08 1w0pA1 PHE 509 H 0.04 0.47 0.06 -0.55 8.34 8.36 1w0pA1 PHE 509 HA -0.06 0.20 0.33 -0.75 4.62 4.34 1w0pA1 PHE 509 HB2 -0.14 -0.02 0.19 -0.04 3.15 3.14 1w0pA1 PHE 509 HB3 -0.07 -0.10 0.10 -0.04 3.06 2.95 1w0pA1 PHE 509 HD2 -0.06 0.06 0.00 -0.04 7.28 7.24 1w0pA1 PHE 509 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.32 1w0pA1 PHE 509 HZ -0.03 0.02 -0.01 -0.04 7.32 7.25 1w0pA1 TYR 510 H 0.16 0.03 -0.29 -0.55 8.29 7.64 1w0pA1 TYR 510 HA -0.20 0.12 0.43 -0.75 4.56 4.16 1w0pA1 TYR 510 HB2 0.01 -0.06 0.07 -0.04 3.06 3.04 1w0pA1 TYR 510 HB3 -0.06 0.07 0.15 -0.04 2.98 3.10 1w0pA1 TYR 510 HD2 -0.05 0.01 -0.06 -0.04 7.15 7.00 1w0pA1 TYR 510 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 1w0pA1 LEU 511 H -0.04 0.44 0.01 -0.55 8.37 8.24 1w0pA1 LEU 511 HA -0.31 0.04 0.33 -0.75 4.35 3.65 1w0pA1 LEU 511 HB2 -0.17 -0.05 0.09 -0.04 1.64 1.47 1w0pA1 LEU 511 HB3 -0.40 0.03 -0.03 -0.04 1.64 1.19 1w0pA1 LEU 511 HG 0.05 0.05 0.06 -0.04 1.64 1.76 1w0pA1 LEU 511 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.91 1w0pA1 LEU 511 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1w0pA1 ALA 512 H -0.15 0.53 -0.28 -0.55 8.40 7.95 1w0pA1 ALA 512 HA -0.18 -0.01 0.30 -0.75 4.34 3.70 1w0pA1 ALA 512 HB3 0.04 0.01 0.00 -0.04 1.41 1.43 1w0pA1 GLN 513 H -0.28 0.26 -0.47 -0.55 8.47 7.43 1w0pA1 GLN 513 HA -0.03 0.23 0.48 -0.75 4.36 4.28 1w0pA1 GLN 513 HB2 -0.27 -0.02 0.03 -0.04 2.15 1.85 1w0pA1 GLN 513 HB3 -0.30 0.00 0.05 -0.04 2.02 1.73 1w0pA1 GLN 513 HG2 -0.10 -0.09 0.09 -0.04 2.40 2.26 1w0pA1 GLN 513 HG3 -0.07 0.19 0.12 -0.04 2.39 2.59 1w0pA1 GLN 513 HE21 -0.06 -0.09 -0.02 -0.04 6.97 6.76 1w0pA1 GLN 513 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.62 1w0pA1 GLN 514 H -0.26 0.40 -0.32 -0.55 8.47 7.75 1w0pA1 GLN 514 HA -0.23 0.05 0.68 -0.75 4.36 4.10 1w0pA1 GLN 514 HB2 -0.31 0.13 0.05 -0.04 2.15 1.97 1w0pA1 GLN 514 HB3 -0.28 -0.14 0.09 -0.04 2.02 1.65 1w0pA1 GLN 514 HG2 -0.68 0.24 0.01 -0.04 2.40 1.93 1w0pA1 GLN 514 HG3 -0.52 -0.12 -0.06 -0.04 2.39 1.65 1w0pA1 GLN 514 HE21 -0.54 -0.07 -0.09 -0.04 6.97 6.23 1w0pA1 GLN 514 HE22 -1.03 0.38 -0.04 -0.04 7.69 6.95 1w0pA1 THR 515 H -0.30 0.00 0.17 -0.55 8.28 7.61 1w0pA1 THR 515 HA -1.51 0.19 0.50 -0.75 4.39 2.81 1w0pA1 THR 515 HB -0.52 0.01 0.16 -0.04 4.32 3.93 1w0pA1 THR 515 HG23 -0.24 0.03 0.07 -0.04 1.22 1.04 1w0pA1 PRO 516 HA -0.43 0.15 0.38 -0.51 4.44 4.03 1w0pA1 PRO 516 HB2 -0.25 -0.02 0.01 -0.04 2.28 1.98 1w0pA1 PRO 516 HB3 -0.22 0.02 0.10 -0.04 2.02 1.88 1w0pA1 PRO 516 HG2 -0.26 0.04 0.08 -0.04 2.03 1.85 1w0pA1 PRO 516 HG3 -0.93 0.10 0.09 -0.04 2.03 1.25 1w0pA1 PRO 516 HD2 -0.62 0.05 0.19 -0.04 3.68 3.27 1w0pA1 PRO 516 HD3 -2.17 0.18 0.23 -0.04 3.65 1.85 1w0pA1 GLU 517 H -0.28 0.02 -0.44 -0.55 8.60 7.35 1w0pA1 GLU 517 HA -0.12 0.05 0.38 -0.75 4.29 3.85 1w0pA1 GLU 517 HB2 -0.09 -0.01 0.01 -0.04 2.09 1.96 1w0pA1 GLU 517 HB3 -0.12 -0.02 0.05 -0.04 1.99 1.86 1w0pA1 GLU 517 HG2 -0.19 -0.06 -0.03 -0.04 2.34 2.02 1w0pA1 GLU 517 HG3 -0.14 0.06 -0.13 -0.04 2.34 2.09 1w0pA1 VAL 518 H -0.21 0.34 -0.25 -0.55 8.24 7.57 1w0pA1 VAL 518 HA -0.07 -0.01 0.51 -0.75 4.13 3.80 1w0pA1 VAL 518 HB -0.20 0.17 -0.01 -0.04 2.12 2.04 1w0pA1 VAL 518 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.76 1w0pA1 VAL 518 HG23 -0.12 -0.04 -0.00 -0.04 0.95 0.75 1w0pA1 GLU 519 H -0.03 0.07 0.15 -0.55 8.60 8.24 1w0pA1 GLU 519 HA -0.04 0.04 0.47 -0.75 4.29 4.01 1w0pA1 GLU 519 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 1w0pA1 GLU 519 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1w0pA1 GLU 519 HG2 0.02 0.09 -0.07 -0.04 2.34 2.34 1w0pA1 GLU 519 HG3 0.03 -0.02 -0.30 -0.04 2.34 2.00 1w0pA1 LYS 520 H -0.03 0.02 0.21 -0.55 8.42 8.07 1w0pA1 LYS 520 HA -0.02 0.20 0.80 -0.75 4.32 4.55 1w0pA1 LYS 520 HB2 -0.06 -0.03 -0.05 -0.04 1.87 1.69 1w0pA1 LYS 520 HB3 -0.49 -0.07 0.00 -0.04 1.79 1.19 1w0pA1 LYS 520 HG2 -0.29 -0.02 -0.27 -0.04 1.46 0.84 1w0pA1 LYS 520 HG3 -0.18 0.29 -0.31 -0.04 1.46 1.22 1w0pA1 LYS 520 HD2 -0.18 -0.10 -0.08 -0.04 1.69 1.30 1w0pA1 LYS 520 HD3 -0.51 -0.04 -0.13 -0.04 1.68 0.96 1w0pA1 LYS 520 HE2 -0.30 0.02 -0.13 -0.04 2.99 2.53 1w0pA1 LYS 520 HE3 -0.32 0.08 -0.24 -0.04 2.99 2.46 1w0pA1 ASP 521 H 0.03 0.02 0.08 -0.55 8.40 7.99 1w0pA1 ASP 521 HA 0.06 0.09 0.50 -0.75 4.63 4.53 1w0pA1 ASP 521 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 1w0pA1 ASP 521 HB3 0.04 -0.00 0.14 -0.04 2.70 2.83 1w0pA1 LEU 522 H -0.18 0.23 0.19 -0.55 8.37 8.06 1w0pA1 LEU 522 HA -0.21 0.13 0.30 -0.75 4.35 3.82 1w0pA1 LEU 522 HB2 -0.56 -0.01 0.07 -0.04 1.64 1.09 1w0pA1 LEU 522 HB3 -0.53 -0.01 -0.12 -0.04 1.64 0.94 1w0pA1 LEU 522 HG -0.99 0.11 0.02 -0.04 1.64 0.74 1w0pA1 LEU 522 HD13 -1.85 -0.00 -0.08 -0.04 0.93 -1.04 1w0pA1 LEU 522 HD23 -2.11 -0.00 -0.07 -0.04 0.89 -1.33 1w0pA1 GLU 523 H 0.05 0.09 -0.22 -0.55 8.60 7.97 1w0pA1 GLU 523 HA 0.16 0.43 0.48 -0.75 4.29 4.61 1w0pA1 GLU 523 HB2 0.08 -0.02 0.00 -0.04 2.09 2.11 1w0pA1 GLU 523 HB3 0.08 0.06 0.13 -0.04 1.99 2.21 1w0pA1 GLU 523 HG2 0.15 0.00 -0.01 -0.04 2.34 2.44 1w0pA1 GLU 523 HG3 0.18 -0.09 -0.00 -0.04 2.34 2.38 1w0pA1 LYS 524 H 0.06 0.36 -0.56 -0.55 8.42 7.73 1w0pA1 LYS 524 HA 0.05 0.18 0.81 -0.75 4.32 4.60 1w0pA1 LYS 524 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 1w0pA1 LYS 524 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 1w0pA1 LYS 524 HG2 0.03 0.06 -0.06 -0.04 1.46 1.44 1w0pA1 LYS 524 HG3 0.04 -0.13 -0.11 -0.04 1.46 1.21 1w0pA1 LYS 524 HD2 0.03 -0.06 0.04 -0.04 1.69 1.65 1w0pA1 LYS 524 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1w0pA1 LYS 524 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1w0pA1 LYS 524 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 1w0pA1 LEU 525 H 0.13 0.31 -0.33 -0.55 8.37 7.94 1w0pA1 LEU 525 HA 0.10 0.20 0.85 -0.75 4.35 4.74 1w0pA1 LEU 525 HB2 0.18 -0.02 0.05 -0.04 1.64 1.81 1w0pA1 LEU 525 HB3 0.22 -0.02 0.15 -0.04 1.64 1.95 1w0pA1 LEU 525 HG 0.07 0.05 -0.39 -0.04 1.64 1.33 1w0pA1 LEU 525 HD13 0.12 0.00 -0.28 -0.04 0.93 0.72 1w0pA1 LEU 525 HD23 0.09 0.03 -0.07 -0.04 0.89 0.90 1w0pA1 GLY 526 H 0.09 0.15 -0.32 -0.55 8.43 7.81 1w0pA1 GLY 526 HA2 -0.02 0.01 0.26 -0.51 4.01 3.74 1w0pA1 GLY 526 HA3 -0.08 0.16 0.68 -0.51 4.01 4.25 1w0pA1 TRP 527 H 0.34 0.34 -0.04 -0.55 7.97 8.06 1w0pA1 TRP 527 HA 0.00 0.25 0.87 -0.75 4.62 4.99 1w0pA1 TRP 527 HB2 -0.01 -0.05 -0.27 -0.04 3.23 2.86 1w0pA1 TRP 527 HB3 0.08 -0.07 -0.18 -0.04 3.23 3.02 1w0pA1 TRP 527 HD1 -0.11 0.07 -0.26 -0.04 7.22 6.88 1w0pA1 TRP 527 HE1 -0.08 0.04 -0.12 -0.04 10.20 10.00 1w0pA1 TRP 527 HE3 0.08 -0.10 -0.60 -0.04 7.59 6.92 1w0pA1 TRP 527 HZ2 0.06 -0.04 -0.17 -0.04 7.44 7.25 1w0pA1 TRP 527 HZ3 0.29 0.08 -0.19 -0.04 7.13 7.26 1w0pA1 TRP 527 HH2 0.18 -0.05 -0.17 -0.04 7.19 7.11 1w0pA1 THR 528 H 0.20 0.66 0.34 -0.55 8.28 8.94 1w0pA1 THR 528 HA 0.08 0.16 0.92 -0.75 4.39 4.79 1w0pA1 THR 528 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 1w0pA1 THR 528 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 1w0pA1 LYS 529 H 0.02 0.18 0.15 -0.55 8.42 8.21 1w0pA1 LYS 529 HA -0.44 0.28 0.88 -0.75 4.32 4.28 1w0pA1 LYS 529 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 1w0pA1 LYS 529 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 1w0pA1 LYS 529 HG2 -0.20 -0.02 -0.29 -0.04 1.46 0.91 1w0pA1 LYS 529 HG3 -0.61 0.05 -0.08 -0.04 1.46 0.78 1w0pA1 LYS 529 HD2 0.12 -0.06 -0.05 -0.04 1.69 1.66 1w0pA1 LYS 529 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1w0pA1 LYS 529 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.81 1w0pA1 LYS 529 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.81 1w0pA1 ILE 530 H -0.31 0.75 0.27 -0.55 8.25 8.41 1w0pA1 ILE 530 HA -0.09 0.15 0.86 -0.75 4.18 4.35 1w0pA1 ILE 530 HB -0.11 -0.07 0.09 -0.04 1.89 1.76 1w0pA1 ILE 530 HG12 -0.05 0.05 -0.21 -0.04 1.49 1.24 1w0pA1 ILE 530 HG13 -0.08 0.02 -0.42 -0.04 1.21 0.68 1w0pA1 ILE 530 HG23 -0.06 0.00 -0.14 -0.04 0.93 0.69 1w0pA1 ILE 530 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.64 1w0pA1 LYS 531 H -0.09 0.25 0.09 -0.55 8.42 8.12 1w0pA1 LYS 531 HA -0.10 0.30 0.99 -0.75 4.32 4.76 1w0pA1 LYS 531 HB2 -0.13 -0.07 -0.11 -0.04 1.87 1.52 1w0pA1 LYS 531 HB3 -0.09 -0.04 0.00 -0.04 1.79 1.62 1w0pA1 LYS 531 HG2 -0.08 -0.00 -0.36 -0.04 1.46 0.98 1w0pA1 LYS 531 HG3 -0.09 0.19 -0.03 -0.04 1.46 1.49 1w0pA1 LYS 531 HD2 -0.06 -0.06 -0.12 -0.04 1.69 1.40 1w0pA1 LYS 531 HD3 -0.05 -0.04 -0.09 -0.04 1.68 1.45 1w0pA1 LYS 531 HE2 -0.09 0.09 -0.07 -0.04 2.99 2.87 1w0pA1 LYS 531 HE3 -0.09 -0.06 -0.15 -0.04 2.99 2.64 1w0pA1 THR 532 H -0.07 0.58 0.30 -0.55 8.28 8.54 1w0pA1 THR 532 HA -0.06 0.17 0.79 -0.75 4.39 4.53 1w0pA1 THR 532 HB -0.04 -0.02 0.09 -0.04 4.32 4.32 1w0pA1 THR 532 HG23 -0.04 0.01 -0.24 -0.04 1.22 0.91 1w0pA1 GLY 533 H -0.07 0.09 0.16 -0.55 8.43 8.06 1w0pA1 GLY 533 HA2 -0.12 -0.00 0.39 -0.51 4.01 3.77 1w0pA1 GLY 533 HA3 -0.10 0.12 0.59 -0.51 4.01 4.11 1w0pA1 ASN 534 H -0.30 0.66 0.18 -0.55 8.53 8.52 1w0pA1 ASN 534 HA -0.48 0.14 0.86 -0.75 4.76 4.54 1w0pA1 ASN 534 HB2 -1.58 0.04 0.11 -0.04 2.88 1.41 1w0pA1 ASN 534 HB3 -2.70 0.03 -0.09 -0.04 2.79 -0.01 1w0pA1 ASN 534 HD21 -0.28 -0.16 -0.03 -0.04 7.03 6.52 1w0pA1 ASN 534 HD22 -0.52 0.08 0.03 -0.04 7.74 7.30 1w0pA1 THR 535 H -0.20 0.27 0.11 -0.55 8.28 7.91 1w0pA1 THR 535 HA 0.05 0.22 0.66 -0.75 4.39 4.58 1w0pA1 THR 535 HB -0.05 0.04 -0.06 -0.04 4.32 4.21 1w0pA1 THR 535 HG23 -0.06 -0.00 -0.70 -0.04 1.22 0.42 1w0pA1 MET 536 H -0.03 0.48 0.27 -0.55 8.47 8.64 1w0pA1 MET 536 HA 0.07 0.12 0.69 -0.75 4.52 4.65 1w0pA1 MET 536 HB2 0.14 0.03 0.04 -0.04 2.15 2.32 1w0pA1 MET 536 HB3 0.25 0.09 -0.06 -0.04 2.03 2.27 1w0pA1 MET 536 HG2 0.09 0.00 -0.01 -0.04 2.63 2.68 1w0pA1 MET 536 HG3 -0.05 -0.05 -0.04 -0.04 2.56 2.38 1w0pA1 MET 536 HE3 0.34 -0.00 -0.08 -0.04 2.10 2.32 1w0pA1 SER 537 H 0.02 0.30 0.23 -0.55 8.46 8.46 1w0pA1 SER 537 HA -0.27 0.32 0.93 -0.75 4.49 4.71 1w0pA1 SER 537 HB2 -0.47 0.04 0.11 -0.04 3.95 3.60 1w0pA1 SER 537 HB3 -0.10 -0.06 -0.01 -0.04 3.93 3.73 1w0pA1 LEU 538 H -0.55 0.54 0.39 -0.55 8.37 8.21 1w0pA1 LEU 538 HA -0.01 0.05 0.59 -0.75 4.35 4.23 1w0pA1 LEU 538 HB2 -0.09 0.16 0.09 -0.04 1.64 1.76 1w0pA1 LEU 538 HB3 -0.09 0.07 -0.16 -0.04 1.64 1.42 1w0pA1 LEU 538 HG -0.25 -0.11 -0.09 -0.04 1.64 1.15 1w0pA1 LEU 538 HD13 -0.14 0.03 -0.45 -0.04 0.93 0.33 1w0pA1 LEU 538 HD23 -0.09 -0.04 -0.25 -0.04 0.89 0.46 1w0pA1 TYR 539 H 0.19 0.17 0.22 -0.55 8.29 8.33 1w0pA1 TYR 539 HA 0.12 0.05 1.09 -0.75 4.56 5.07 1w0pA1 TYR 539 HB2 0.10 0.01 0.17 -0.04 3.06 3.30 1w0pA1 TYR 539 HB3 0.07 0.10 0.01 -0.04 2.98 3.12 1w0pA1 TYR 539 HD2 0.13 0.02 -0.05 -0.04 7.15 7.20 1w0pA1 TYR 539 HE2 -0.00 -0.05 -0.06 -0.04 6.85 6.69 1w0pA1 GLY 540 H 0.15 1.03 0.50 -0.55 8.43 9.57 1w0pA1 GLY 540 HA2 0.02 -0.27 0.39 -0.51 4.01 3.64 1w0pA1 GLY 540 HA3 0.04 0.07 0.41 -0.51 4.01 4.02 1w0pA1 ASN 541 H 0.01 0.38 0.16 -0.55 8.53 8.53 1w0pA1 ASN 541 HA -0.03 0.13 0.85 -0.75 4.76 4.95 1w0pA1 ASN 541 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 1w0pA1 ASN 541 HB3 -0.00 0.05 -0.03 -0.04 2.79 2.77 1w0pA1 ASN 541 HD21 0.09 -0.03 -0.11 -0.04 7.03 6.95 1w0pA1 ASN 541 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 1w0pA1 ALA 542 H -0.06 0.43 0.29 -0.55 8.40 8.51 1w0pA1 ALA 542 HA -0.14 0.00 0.32 -0.75 4.34 3.77 1w0pA1 ALA 542 HB3 -0.11 0.02 -0.10 -0.04 1.41 1.17 1w0pA1 SER 543 H -0.01 0.32 -0.04 -0.55 8.46 8.18 1w0pA1 SER 543 HA -0.08 0.15 0.30 -0.75 4.49 4.11 1w0pA1 SER 543 HB2 0.03 -0.00 -0.02 -0.04 3.95 3.91 1w0pA1 SER 543 HB3 0.18 0.19 -0.32 -0.04 3.93 3.94 1w0pA1 VAL 544 H -0.18 0.28 0.11 -0.55 8.24 7.90 1w0pA1 VAL 544 HA 0.01 0.28 0.84 -0.75 4.13 4.51 1w0pA1 VAL 544 HB -0.04 -0.01 -0.12 -0.04 2.12 1.92 1w0pA1 VAL 544 HG13 -0.02 0.05 -0.18 -0.04 0.97 0.78 1w0pA1 VAL 544 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.55 1w0pA1 ASN 545 H 0.04 0.47 0.17 -0.55 8.53 8.66 1w0pA1 ASN 545 HA -0.02 0.14 0.72 -0.75 4.76 4.84 1w0pA1 ASN 545 HB2 0.37 0.06 -0.28 -0.04 2.88 2.98 1w0pA1 ASN 545 HB3 0.20 0.05 -0.01 -0.04 2.79 3.00 1w0pA1 ASN 545 HD21 0.22 -0.04 -0.09 -0.04 7.03 7.08 1w0pA1 ASN 545 HD22 0.30 -0.00 -0.11 -0.04 7.74 7.89 1w0pA1 PRO 546 HA 0.25 -0.00 0.36 -0.51 4.44 4.54 1w0pA1 PRO 546 HB2 -0.14 0.35 0.01 -0.04 2.28 2.46 1w0pA1 PRO 546 HB3 -0.58 -0.02 0.00 -0.04 2.02 1.38 1w0pA1 PRO 546 HG2 -0.16 -0.01 -0.29 -0.04 2.03 1.54 1w0pA1 PRO 546 HG3 -0.10 -0.03 -0.12 -0.04 2.03 1.74 1w0pA1 PRO 546 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1w0pA1 PRO 546 HD3 -0.06 0.12 0.02 -0.04 3.65 3.69 1w0pA1 GLY 547 H 0.08 -0.10 -0.35 -0.55 8.43 7.52 1w0pA1 GLY 547 HA2 0.07 -0.12 0.28 -0.51 4.01 3.73 1w0pA1 GLY 547 HA3 0.05 0.28 0.57 -0.51 4.01 4.40 1w0pA1 PRO 548 HA 0.04 0.14 0.62 -0.51 4.44 4.72 1w0pA1 PRO 548 HB2 0.08 0.08 0.01 -0.04 2.28 2.41 1w0pA1 PRO 548 HB3 0.13 -0.10 0.07 -0.04 2.02 2.07 1w0pA1 PRO 548 HG2 -0.08 0.11 0.23 -0.04 2.03 2.25 1w0pA1 PRO 548 HG3 0.01 -0.08 0.14 -0.04 2.03 2.05 1w0pA1 PRO 548 HD2 0.00 0.09 0.28 -0.04 3.68 4.01 1w0pA1 PRO 548 HD3 0.06 -0.00 0.17 -0.04 3.65 3.84 1w0pA1 GLY 549 H 0.03 0.33 0.24 -0.55 8.43 8.48 1w0pA1 GLY 549 HA2 0.04 -0.03 0.47 -0.51 4.01 3.99 1w0pA1 GLY 549 HA3 -0.05 0.21 1.00 -0.51 4.01 4.67 1w0pA1 HIS 550 H -0.26 0.11 0.37 -0.55 8.41 8.08 1w0pA1 HIS 550 HA 0.05 0.19 1.11 -0.75 4.63 5.22 1w0pA1 HIS 550 HB2 0.16 0.13 0.32 -0.04 3.26 3.83 1w0pA1 HIS 550 HB3 0.12 -0.11 0.14 -0.04 3.20 3.31 1w0pA1 HIS 550 HD2 0.27 0.30 -0.03 -0.04 6.97 7.46 1w0pA1 HIS 550 HE1 0.18 0.13 0.25 -0.04 7.75 8.27 1w0pA1 GLY 551 H 0.24 0.66 0.28 -0.55 8.43 9.06 1w0pA1 GLY 551 HA2 0.23 0.15 0.99 -0.51 4.01 4.86 1w0pA1 GLY 551 HA3 0.26 0.01 0.37 -0.51 4.01 4.14 1w0pA1 ILE 552 H 0.25 0.62 0.43 -0.55 8.25 9.00 1w0pA1 ILE 552 HA 0.26 0.16 1.06 -0.75 4.18 4.90 1w0pA1 ILE 552 HB 0.16 -0.06 0.10 -0.04 1.89 2.05 1w0pA1 ILE 552 HG12 0.20 0.12 0.02 -0.04 1.49 1.79 1w0pA1 ILE 552 HG13 0.15 -0.06 -0.25 -0.04 1.21 1.01 1w0pA1 ILE 552 HG23 0.27 0.01 -0.12 -0.04 0.93 1.05 1w0pA1 ILE 552 HD13 0.15 -0.00 -0.23 -0.04 0.88 0.75 1w0pA1 THR 553 H 0.14 0.22 0.26 -0.55 8.28 8.35 1w0pA1 THR 553 HA 0.07 0.34 0.97 -0.75 4.39 5.02 1w0pA1 THR 553 HB 0.05 -0.01 0.27 -0.04 4.32 4.59 1w0pA1 THR 553 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1w0pA1 LEU 554 H 0.03 0.65 0.20 -0.55 8.37 8.71 1w0pA1 LEU 554 HA 0.03 0.07 0.54 -0.75 4.35 4.23 1w0pA1 LEU 554 HB2 -0.01 -0.02 0.20 -0.04 1.64 1.78 1w0pA1 LEU 554 HB3 -0.01 -0.11 0.04 -0.04 1.64 1.52 1w0pA1 LEU 554 HG 0.03 0.20 -0.00 -0.04 1.64 1.83 1w0pA1 LEU 554 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.83 1w0pA1 LEU 554 HD23 0.05 -0.00 -0.17 -0.04 0.89 0.73 1w0pA1 THR 555 H -0.00 0.09 0.24 -0.55 8.28 8.06 1w0pA1 THR 555 HA -0.01 0.10 0.91 -0.75 4.39 4.64 1w0pA1 THR 555 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1w0pA1 THR 555 HG23 0.00 0.04 -0.20 -0.04 1.22 1.02 1w0pA1 ARG 556 H -0.02 0.05 0.08 -0.55 8.46 8.02 1w0pA1 ARG 556 HA -0.02 0.23 0.88 -0.75 4.34 4.67 1w0pA1 ARG 556 HB2 -0.03 0.00 0.09 -0.04 1.90 1.92 1w0pA1 ARG 556 HB3 -0.03 0.11 0.15 -0.04 1.80 2.00 1w0pA1 ARG 556 HG2 -0.04 0.08 -0.06 -0.04 1.67 1.61 1w0pA1 ARG 556 HG3 -0.04 -0.16 -0.29 -0.04 1.67 1.14 1w0pA1 ARG 556 HD2 -0.06 0.13 -0.03 -0.04 3.22 3.21 1w0pA1 ARG 556 HD3 -0.07 0.13 0.10 -0.04 3.22 3.34 1w0pA1 GLN 557 H -0.03 0.13 -0.25 -0.55 8.47 7.78 1w0pA1 GLN 557 HA -0.04 0.27 0.67 -0.75 4.36 4.51 1w0pA1 GLN 557 HB2 -0.03 -0.05 -0.41 -0.04 2.15 1.62 1w0pA1 GLN 557 HB3 -0.05 0.06 -0.10 -0.04 2.02 1.89 1w0pA1 GLN 557 HG2 -0.03 -0.25 -0.20 -0.04 2.40 1.88 1w0pA1 GLN 557 HG3 -0.04 0.16 -0.15 -0.04 2.39 2.32 1w0pA1 GLN 557 HE21 -0.04 0.57 0.02 -0.04 6.97 7.48 1w0pA1 GLN 557 HE22 -0.02 -0.25 -0.21 -0.04 7.69 7.16 1w0pA1 GLN 558 H -0.02 0.12 -0.28 -0.55 8.47 7.74 1w0pA1 GLN 558 HA -0.03 0.06 0.29 -0.75 4.36 3.93 1w0pA1 GLN 558 HB2 -0.02 0.05 -0.03 -0.04 2.15 2.11 1w0pA1 GLN 558 HB3 -0.02 0.00 0.06 -0.04 2.02 2.03 1w0pA1 GLN 558 HG2 -0.02 -0.07 -0.09 -0.04 2.40 2.18 1w0pA1 GLN 558 HG3 -0.02 0.05 -0.06 -0.04 2.39 2.33 1w0pA1 GLN 558 HE21 -0.02 0.07 0.05 -0.04 6.97 7.04 1w0pA1 GLN 558 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1w0pA1 ASN 559 H -0.03 0.11 -0.46 -0.55 8.53 7.61 1w0pA1 ASN 559 HA -0.03 0.21 0.82 -0.75 4.76 5.00 1w0pA1 ASN 559 HB2 -0.02 0.05 0.02 -0.04 2.88 2.89 1w0pA1 ASN 559 HB3 -0.02 0.00 0.18 -0.04 2.79 2.91 1w0pA1 ASN 559 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 1w0pA1 ASN 559 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 1w0pA1 ILE 560 H -0.04 0.60 -0.38 -0.55 8.25 7.88 1w0pA1 ILE 560 HA -0.05 0.20 0.94 -0.75 4.18 4.51 1w0pA1 ILE 560 HB -0.06 -0.02 0.07 -0.04 1.89 1.83 1w0pA1 ILE 560 HG12 -0.04 -0.14 -0.20 -0.04 1.49 1.07 1w0pA1 ILE 560 HG13 -0.05 -0.00 -0.06 -0.04 1.21 1.05 1w0pA1 ILE 560 HG23 -0.09 0.05 -0.23 -0.04 0.93 0.62 1w0pA1 ILE 560 HD13 -0.05 0.08 -0.13 -0.04 0.88 0.74 1w0pA1 SER 561 H -0.07 0.19 0.08 -0.55 8.46 8.12 1w0pA1 SER 561 HA -0.06 0.05 0.42 -0.75 4.49 4.15 1w0pA1 SER 561 HB2 -0.06 0.04 0.11 -0.04 3.95 3.99 1w0pA1 SER 561 HB3 -0.10 0.01 0.15 -0.04 3.93 3.95 1w0pA1 GLY 562 H -0.06 0.17 0.21 -0.55 8.43 8.20 1w0pA1 GLY 562 HA2 -0.05 -0.04 0.39 -0.51 4.01 3.80 1w0pA1 GLY 562 HA3 -0.09 0.05 0.63 -0.51 4.01 4.09 1w0pA1 SER 563 H -0.07 0.39 -0.42 -0.55 8.46 7.81 1w0pA1 SER 563 HA -0.09 0.17 0.78 -0.75 4.49 4.60 1w0pA1 SER 563 HB2 -0.11 0.01 -0.31 -0.04 3.95 3.50 1w0pA1 SER 563 HB3 -0.08 0.10 -0.09 -0.04 3.93 3.83 1w0pA1 GLN 564 H -0.06 0.24 0.14 -0.55 8.47 8.25 1w0pA1 GLN 564 HA -0.04 0.11 0.49 -0.75 4.36 4.17 1w0pA1 GLN 564 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1w0pA1 GLN 564 HB3 -0.03 0.12 -0.26 -0.04 2.02 1.81 1w0pA1 GLN 564 HG2 -0.02 -0.06 -0.11 -0.04 2.40 2.17 1w0pA1 GLN 564 HG3 -0.03 -0.08 -0.36 -0.04 2.39 1.88 1w0pA1 GLN 564 HE21 -0.03 0.05 0.00 -0.04 6.97 6.95 1w0pA1 GLN 564 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.54 1w0pA1 ASN 565 H -0.03 0.16 0.07 -0.55 8.53 8.19 1w0pA1 ASN 565 HA -0.02 0.00 0.45 -0.75 4.76 4.43 1w0pA1 ASN 565 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 1w0pA1 ASN 565 HB3 -0.02 0.12 0.07 -0.04 2.79 2.92 1w0pA1 ASN 565 HD21 -0.02 -0.07 -0.07 -0.04 7.03 6.83 1w0pA1 ASN 565 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 1w0pA1 GLY 566 H -0.02 0.81 0.32 -0.55 8.43 8.99 1w0pA1 GLY 566 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 1w0pA1 GLY 566 HA3 -0.04 0.15 0.73 -0.51 4.01 4.34 1w0pA1 ARG 567 H -0.02 0.21 -0.20 -0.55 8.46 7.90 1w0pA1 ARG 567 HA -0.03 0.16 0.55 -0.75 4.34 4.26 1w0pA1 ARG 567 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 1w0pA1 ARG 567 HB3 -0.01 -0.09 0.17 -0.04 1.80 1.82 1w0pA1 ARG 567 HG2 0.05 -0.00 -0.43 -0.04 1.67 1.25 1w0pA1 ARG 567 HG3 0.10 0.00 -0.10 -0.04 1.67 1.63 1w0pA1 ARG 567 HD2 -0.11 -0.05 -0.00 -0.04 3.22 3.01 1w0pA1 ARG 567 HD3 -0.24 0.08 -0.10 -0.04 3.22 2.92 1w0pA1 LEU 568 H -0.07 0.44 0.44 -0.55 8.37 8.63 1w0pA1 LEU 568 HA 0.09 0.22 0.89 -0.75 4.35 4.80 1w0pA1 LEU 568 HB2 -0.21 -0.14 0.17 -0.04 1.64 1.42 1w0pA1 LEU 568 HB3 0.19 0.07 0.01 -0.04 1.64 1.87 1w0pA1 LEU 568 HG -0.13 -0.03 0.04 -0.04 1.64 1.48 1w0pA1 LEU 568 HD13 -0.08 0.00 -0.23 -0.04 0.93 0.58 1w0pA1 LEU 568 HD23 0.01 0.00 -0.12 -0.04 0.89 0.73 1w0pA1 ILE 569 H 0.23 0.59 0.37 -0.55 8.25 8.89 1w0pA1 ILE 569 HA 0.29 0.30 0.96 -0.75 4.18 4.97 1w0pA1 ILE 569 HB 0.15 -0.02 -0.30 -0.04 1.89 1.68 1w0pA1 ILE 569 HG12 0.19 -0.01 -0.26 -0.04 1.49 1.37 1w0pA1 ILE 569 HG13 0.18 0.10 -0.03 -0.04 1.21 1.41 1w0pA1 ILE 569 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.91 1w0pA1 ILE 569 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1w0pA1 TYR 570 H -0.02 0.58 0.39 -0.55 8.29 8.68 1w0pA1 TYR 570 HA 0.13 0.11 0.62 -0.75 4.56 4.67 1w0pA1 TYR 570 HB2 0.06 0.23 0.01 -0.04 3.06 3.32 1w0pA1 TYR 570 HB3 0.11 -0.05 -0.02 -0.04 2.98 2.99 1w0pA1 TYR 570 HD2 0.09 0.07 -0.29 -0.04 7.15 6.98 1w0pA1 TYR 570 HE2 -0.37 -0.06 -0.15 -0.04 6.85 6.23 1w0pA1 PRO 571 HA 0.03 0.08 0.63 -0.51 4.44 4.67 1w0pA1 PRO 571 HB2 -0.11 0.03 -0.10 -0.04 2.28 2.07 1w0pA1 PRO 571 HB3 -0.07 -0.09 -0.15 -0.04 2.02 1.67 1w0pA1 PRO 571 HG2 0.02 0.26 0.01 -0.04 2.03 2.28 1w0pA1 PRO 571 HG3 0.01 -0.14 -0.25 -0.04 2.03 1.60 1w0pA1 PRO 571 HD2 0.18 0.25 0.15 -0.04 3.68 4.22 1w0pA1 PRO 571 HD3 0.15 0.00 0.13 -0.04 3.65 3.90 1w0pA1 ALA 572 H 0.02 0.43 0.28 -0.55 8.40 8.59 1w0pA1 ALA 572 HA 0.14 0.29 0.58 -0.75 4.34 4.60 1w0pA1 ALA 572 HB3 0.09 -0.03 -0.08 -0.04 1.41 1.35 1w0pA1 ILE 573 H 0.08 0.77 0.29 -0.55 8.25 8.84 1w0pA1 ILE 573 HA 0.02 0.31 0.95 -0.75 4.18 4.71 1w0pA1 ILE 573 HB 0.10 -0.12 0.08 -0.04 1.89 1.91 1w0pA1 ILE 573 HG12 0.02 0.24 -0.17 -0.04 1.49 1.53 1w0pA1 ILE 573 HG13 0.05 0.07 -0.16 -0.04 1.21 1.13 1w0pA1 ILE 573 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.80 1w0pA1 ILE 573 HD13 0.06 -0.07 -0.17 -0.04 0.88 0.66 1w0pA1 VAL 574 H 0.04 0.71 0.30 -0.55 8.24 8.74 1w0pA1 VAL 574 HA 0.05 0.29 1.07 -0.75 4.13 4.78 1w0pA1 VAL 574 HB 0.03 0.00 -0.15 -0.04 2.12 1.96 1w0pA1 VAL 574 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 1w0pA1 VAL 574 HG23 0.04 0.00 -0.20 -0.04 0.95 0.75 1w0pA1 LEU 575 H 0.05 0.64 0.15 -0.55 8.37 8.67 1w0pA1 LEU 575 HA 0.06 0.27 0.78 -0.75 4.35 4.71 1w0pA1 LEU 575 HB2 0.07 -0.03 -0.20 -0.04 1.64 1.44 1w0pA1 LEU 575 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 1w0pA1 LEU 575 HG -0.05 -0.03 -0.56 -0.04 1.64 0.96 1w0pA1 LEU 575 HD13 -0.01 0.04 -0.52 -0.04 0.93 0.40 1w0pA1 LEU 575 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.71 1w0pA1 ASP 576 H 0.04 0.33 0.09 -0.55 8.40 8.32 1w0pA1 ASP 576 HA -0.02 0.08 0.55 -0.75 4.63 4.49 1w0pA1 ASP 576 HB2 -0.04 0.05 -0.08 -0.04 2.71 2.59 1w0pA1 ASP 576 HB3 0.04 0.03 -0.02 -0.04 2.70 2.71 1w0pA1 ARG 577 H -0.11 -0.17 0.03 -0.55 8.46 7.65 1w0pA1 ARG 577 HA -0.27 0.29 0.59 -0.75 4.34 4.19 1w0pA1 ARG 577 HB2 -0.27 0.15 -0.08 -0.04 1.90 1.65 1w0pA1 ARG 577 HB3 -0.47 -0.18 0.07 -0.04 1.80 1.17 1w0pA1 ARG 577 HG2 -1.48 0.01 -0.17 -0.04 1.67 -0.01 1w0pA1 ARG 577 HG3 -0.47 0.12 0.11 -0.04 1.67 1.38 1w0pA1 ARG 577 HD2 -0.26 -0.03 0.07 -0.04 3.22 2.96 1w0pA1 ARG 577 HD3 -0.66 -0.07 0.00 -0.04 3.22 2.46 1w0pA1 PHE 578 H -0.29 -0.04 0.18 -0.55 8.34 7.64 1w0pA1 PHE 578 HA -0.30 0.35 1.00 -0.75 4.62 4.92 1w0pA1 PHE 578 HB2 -1.28 -0.05 0.04 -0.04 3.15 1.82 1w0pA1 PHE 578 HB3 -0.83 0.01 0.04 -0.04 3.06 2.24 1w0pA1 PHE 578 HD2 -0.22 0.02 -0.01 -0.04 7.28 7.04 1w0pA1 PHE 578 HE2 -0.05 0.02 -0.00 -0.04 7.38 7.31 1w0pA1 PHE 578 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1w0pA1 PHE 579 H -0.07 -0.12 0.14 -0.55 8.34 7.74 1w0pA1 PHE 579 HA 0.04 0.23 1.03 -0.75 4.62 5.17 1w0pA1 PHE 579 HB2 0.07 -0.06 0.04 -0.04 3.15 3.16 1w0pA1 PHE 579 HB3 0.05 0.20 0.01 -0.04 3.06 3.28 1w0pA1 PHE 579 HD2 0.05 0.03 -0.06 -0.04 7.28 7.25 1w0pA1 PHE 579 HE2 0.04 0.01 -0.06 -0.04 7.38 7.32 1w0pA1 PHE 579 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 1w0pA1 LEU 580 H 0.22 0.13 0.15 -0.55 8.37 8.32 1w0pA1 LEU 580 HA 0.11 0.24 0.80 -0.75 4.35 4.73 1w0pA1 LEU 580 HB2 0.16 -0.02 -0.05 -0.04 1.64 1.69 1w0pA1 LEU 580 HB3 0.10 0.13 -0.03 -0.04 1.64 1.79 1w0pA1 LEU 580 HG 0.15 -0.05 -0.11 -0.04 1.64 1.59 1w0pA1 LEU 580 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.96 1w0pA1 LEU 580 HD23 0.09 0.00 -0.22 -0.04 0.89 0.72 1w0pA1 ASN 581 H 0.06 0.48 0.38 -0.55 8.53 8.90 1w0pA1 ASN 581 HA -0.01 0.15 0.51 -0.75 4.76 4.65 1w0pA1 ASN 581 HB2 0.06 0.01 -0.21 -0.04 2.88 2.70 1w0pA1 ASN 581 HB3 0.02 -0.04 -0.05 -0.04 2.79 2.69 1w0pA1 ASN 581 HD21 -0.04 0.34 0.02 -0.04 7.03 7.31 1w0pA1 ASN 581 HD22 0.04 -0.08 -0.04 -0.04 7.74 7.62 1w0pA1 VAL 582 H -0.15 0.07 0.17 -0.55 8.24 7.78 1w0pA1 VAL 582 HA -0.07 0.44 1.12 -0.75 4.13 4.86 1w0pA1 VAL 582 HB -0.35 -0.15 -0.03 -0.04 2.12 1.56 1w0pA1 VAL 582 HG13 -0.25 0.03 -0.30 -0.04 0.97 0.40 1w0pA1 VAL 582 HG23 -0.12 0.02 -0.37 -0.04 0.95 0.43 1w0pA1 MET 583 H -0.04 0.71 0.21 -0.55 8.47 8.80 1w0pA1 MET 583 HA 0.02 0.20 0.52 -0.75 4.52 4.50 1w0pA1 MET 583 HB2 0.07 0.17 -0.23 -0.04 2.15 2.12 1w0pA1 MET 583 HB3 0.02 -0.07 -0.36 -0.04 2.03 1.59 1w0pA1 MET 583 HG2 0.02 -0.04 -0.23 -0.04 2.63 2.34 1w0pA1 MET 583 HG3 0.03 -0.00 -0.39 -0.04 2.56 2.15 1w0pA1 MET 583 HE3 0.02 0.01 -0.12 -0.04 2.10 1.96 1w0pA1 SER 584 H 0.24 0.22 0.04 -0.55 8.46 8.41 1w0pA1 SER 584 HA 0.10 0.19 0.70 -0.75 4.49 4.73 1w0pA1 SER 584 HB2 0.25 -0.01 0.07 -0.04 3.95 4.22 1w0pA1 SER 584 HB3 0.22 -0.03 -0.09 -0.04 3.93 3.98 1w0pA1 ILE 585 H -0.16 0.61 0.41 -0.55 8.25 8.57 1w0pA1 ILE 585 HA 0.01 0.28 0.94 -0.75 4.18 4.66 1w0pA1 ILE 585 HB -1.14 -0.01 0.12 -0.04 1.89 0.82 1w0pA1 ILE 585 HG12 -0.06 0.08 -0.05 -0.04 1.49 1.42 1w0pA1 ILE 585 HG13 -0.12 0.01 -0.26 -0.04 1.21 0.79 1w0pA1 ILE 585 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1w0pA1 ILE 585 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 1w0pA1 TYR 586 H -0.02 0.63 0.30 -0.55 8.29 8.65 1w0pA1 TYR 586 HA 0.23 0.27 0.97 -0.75 4.56 5.28 1w0pA1 TYR 586 HB2 -0.00 0.03 0.08 -0.04 3.06 3.12 1w0pA1 TYR 586 HB3 0.05 -0.02 -0.21 -0.04 2.98 2.76 1w0pA1 TYR 586 HD2 -0.01 -0.03 -0.38 -0.04 7.15 6.69 1w0pA1 TYR 586 HE2 0.01 0.03 -0.36 -0.04 6.85 6.48 1w0pA1 SER 587 H -0.12 0.60 0.36 -0.55 8.46 8.75 1w0pA1 SER 587 HA -0.50 0.25 0.98 -0.75 4.49 4.47 1w0pA1 SER 587 HB2 -2.34 0.15 -0.20 -0.04 3.95 1.53 1w0pA1 SER 587 HB3 -1.24 0.01 0.08 -0.04 3.93 2.74 1w0pA1 ASP 588 H -0.19 0.28 0.13 -0.55 8.40 8.08 1w0pA1 ASP 588 HA -0.07 0.19 0.85 -0.75 4.63 4.86 1w0pA1 ASP 588 HB2 -0.02 0.03 0.05 -0.04 2.71 2.72 1w0pA1 ASP 588 HB3 -0.03 0.03 0.13 -0.04 2.70 2.79 1w0pA1 ASP 589 H -0.26 0.01 -0.15 -0.55 8.40 7.45 1w0pA1 ASP 589 HA -0.10 0.33 0.88 -0.75 4.63 4.98 1w0pA1 ASP 589 HB2 -0.09 0.08 0.16 -0.04 2.71 2.82 1w0pA1 ASP 589 HB3 -0.11 0.06 -0.09 -0.04 2.70 2.53 1w0pA1 GLY 590 H -0.19 0.22 -0.19 -0.55 8.43 7.73 1w0pA1 GLY 590 HA2 -0.14 0.10 0.26 -0.51 4.01 3.72 1w0pA1 GLY 590 HA3 -0.11 0.15 0.42 -0.51 4.01 3.96 1w0pA1 GLY 591 H -0.47 -0.11 -0.29 -0.55 8.43 7.02 1w0pA1 GLY 591 HA2 -0.95 0.03 0.11 -0.51 4.01 2.69 1w0pA1 GLY 591 HA3 -0.23 0.25 0.71 -0.51 4.01 4.24 1w0pA1 SER 592 H -0.23 0.03 -0.20 -0.55 8.46 7.51 1w0pA1 SER 592 HA 0.13 0.20 0.61 -0.75 4.49 4.67 1w0pA1 SER 592 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.93 1w0pA1 SER 592 HB3 -0.06 -0.05 0.05 -0.04 3.93 3.83 1w0pA1 ASN 593 H -0.27 -0.05 0.01 -0.55 8.53 7.67 1w0pA1 ASN 593 HA 0.04 0.23 0.88 -0.75 4.76 5.16 1w0pA1 ASN 593 HB2 -0.13 -0.12 0.07 -0.04 2.88 2.66 1w0pA1 ASN 593 HB3 -0.07 0.11 -0.04 -0.04 2.79 2.75 1w0pA1 ASN 593 HD21 -0.02 0.05 -0.12 -0.04 7.03 6.90 1w0pA1 ASN 593 HD22 -0.06 -0.09 -0.08 -0.04 7.74 7.47 1w0pA1 TRP 594 H 0.22 0.21 0.09 -0.55 7.97 7.94 1w0pA1 TRP 594 HA -0.18 0.25 1.03 -0.75 4.62 4.96 1w0pA1 TRP 594 HB2 -0.07 -0.01 -0.10 -0.04 3.23 3.01 1w0pA1 TRP 594 HB3 -0.13 0.09 -0.07 -0.04 3.23 3.08 1w0pA1 TRP 594 HD1 0.01 0.04 -0.33 -0.04 7.22 6.90 1w0pA1 TRP 594 HE1 -0.25 0.33 -0.27 -0.04 10.20 9.97 1w0pA1 TRP 594 HE3 -0.11 0.06 -0.41 -0.04 7.59 7.09 1w0pA1 TRP 594 HZ2 -0.30 0.04 -0.14 -0.04 7.44 6.99 1w0pA1 TRP 594 HZ3 0.09 0.10 -0.31 -0.04 7.13 6.97 1w0pA1 TRP 594 HH2 0.07 0.01 -0.19 -0.04 7.19 7.04 1w0pA1 GLN 595 H -0.26 0.64 0.39 -0.55 8.47 8.69 1w0pA1 GLN 595 HA -0.09 0.23 0.79 -0.75 4.36 4.54 1w0pA1 GLN 595 HB2 -1.13 -0.05 -0.05 -0.04 2.15 0.88 1w0pA1 GLN 595 HB3 -0.20 0.06 0.08 -0.04 2.02 1.92 1w0pA1 GLN 595 HG2 -0.11 0.08 -0.10 -0.04 2.40 2.23 1w0pA1 GLN 595 HG3 -0.25 -0.11 -0.50 -0.04 2.39 1.48 1w0pA1 GLN 595 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.84 1w0pA1 GLN 595 HE22 -0.18 -0.09 -0.11 -0.04 7.69 7.27 1w0pA1 THR 596 H 0.00 0.19 0.20 -0.55 8.28 8.13 1w0pA1 THR 596 HA 0.09 0.28 1.17 -0.75 4.39 5.18 1w0pA1 THR 596 HB 0.07 0.10 0.08 -0.04 4.32 4.53 1w0pA1 THR 596 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1w0pA1 GLY 597 H 0.19 0.59 0.24 -0.55 8.43 8.91 1w0pA1 GLY 597 HA2 0.18 0.09 0.84 -0.51 4.01 4.61 1w0pA1 GLY 597 HA3 0.18 0.06 0.44 -0.51 4.01 4.18 1w0pA1 SER 598 H 0.06 0.59 0.34 -0.55 8.46 8.90 1w0pA1 SER 598 HA -0.02 0.07 0.62 -0.75 4.49 4.40 1w0pA1 SER 598 HB2 -0.05 -0.04 0.22 -0.04 3.95 4.04 1w0pA1 SER 598 HB3 -0.15 0.04 0.13 -0.04 3.93 3.91 1w0pA1 THR 599 H 0.01 0.04 0.13 -0.55 8.28 7.91 1w0pA1 THR 599 HA -0.01 0.32 0.60 -0.75 4.39 4.55 1w0pA1 THR 599 HB -0.01 0.00 0.04 -0.04 4.32 4.31 1w0pA1 THR 599 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.03 1w0pA1 LEU 600 H -0.18 0.27 0.22 -0.55 8.37 8.13 1w0pA1 LEU 600 HA -0.07 0.03 0.32 -0.75 4.35 3.88 1w0pA1 LEU 600 HB2 -0.39 -0.06 -0.02 -0.04 1.64 1.13 1w0pA1 LEU 600 HB3 -0.80 0.04 -0.11 -0.04 1.64 0.73 1w0pA1 LEU 600 HG -0.52 0.15 0.06 -0.04 1.64 1.28 1w0pA1 LEU 600 HD13 -1.24 -0.01 -0.13 -0.04 0.93 -0.49 1w0pA1 LEU 600 HD23 -1.13 -0.01 -0.19 -0.04 0.89 -0.48 1w0pA1 PRO 601 HA -0.03 0.07 0.54 -0.51 4.44 4.51 1w0pA1 PRO 601 HB2 0.04 -0.03 0.03 -0.04 2.28 2.28 1w0pA1 PRO 601 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1w0pA1 PRO 601 HG2 0.24 -0.10 0.11 -0.04 2.03 2.24 1w0pA1 PRO 601 HG3 0.17 0.20 0.10 -0.04 2.03 2.45 1w0pA1 PRO 601 HD2 0.23 -0.02 -0.02 -0.04 3.68 3.82 1w0pA1 PRO 601 HD3 0.17 0.18 0.12 -0.04 3.65 4.08 1w0pA1 ILE 602 H -0.10 0.23 0.19 -0.55 8.25 8.02 1w0pA1 ILE 602 HA -0.04 0.17 0.84 -0.75 4.18 4.40 1w0pA1 ILE 602 HB -0.12 -0.00 0.03 -0.04 1.89 1.76 1w0pA1 ILE 602 HG12 -0.08 0.07 0.02 -0.04 1.49 1.46 1w0pA1 ILE 602 HG13 -0.13 -0.03 -0.05 -0.04 1.21 0.95 1w0pA1 ILE 602 HG23 0.02 -0.00 -0.33 -0.04 0.93 0.58 1w0pA1 ILE 602 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.75 1w0pA1 PRO 603 HA -0.06 0.06 0.54 -0.51 4.44 4.46 1w0pA1 PRO 603 HB2 -0.08 0.03 -0.04 -0.04 2.28 2.15 1w0pA1 PRO 603 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1w0pA1 PRO 603 HG2 -0.28 0.00 -0.05 -0.04 2.03 1.67 1w0pA1 PRO 603 HG3 -0.38 0.05 -0.01 -0.04 2.03 1.66 1w0pA1 PRO 603 HD2 -0.32 0.10 0.18 -0.04 3.68 3.60 1w0pA1 PRO 603 HD3 -0.20 0.14 0.13 -0.04 3.65 3.68 1w0pA1 PHE 604 H -0.23 0.24 0.25 -0.55 8.34 8.04 1w0pA1 PHE 604 HA -0.23 0.36 0.86 -0.75 4.62 4.86 1w0pA1 PHE 604 HB2 -0.34 -0.02 0.04 -0.04 3.15 2.79 1w0pA1 PHE 604 HB3 -0.29 0.08 -0.19 -0.04 3.06 2.61 1w0pA1 PHE 604 HD2 -0.38 0.02 -0.14 -0.04 7.28 6.74 1w0pA1 PHE 604 HE2 0.10 0.02 -0.14 -0.04 7.38 7.32 1w0pA1 PHE 604 HZ 0.12 -0.08 -0.13 -0.04 7.32 7.19 1w0pA1 ARG 605 H -0.20 0.51 0.34 -0.55 8.46 8.57 1w0pA1 ARG 605 HA -0.31 0.10 0.66 -0.75 4.34 4.04 1w0pA1 ARG 605 HB2 -0.16 0.04 -0.24 -0.04 1.90 1.49 1w0pA1 ARG 605 HB3 -0.10 -0.07 0.03 -0.04 1.80 1.62 1w0pA1 ARG 605 HG2 -0.07 0.01 0.11 -0.04 1.67 1.68 1w0pA1 ARG 605 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 1w0pA1 ARG 605 HD2 0.02 -0.02 -0.58 -0.04 3.22 2.59 1w0pA1 ARG 605 HD3 0.01 0.06 -0.10 -0.04 3.22 3.14 1w0pA1 TRP 606 H 0.20 0.21 0.16 -0.55 7.97 7.99 1w0pA1 TRP 606 HA 0.07 0.29 0.92 -0.75 4.62 5.15 1w0pA1 TRP 606 HB2 0.07 -0.04 0.22 -0.04 3.23 3.44 1w0pA1 TRP 606 HB3 0.07 0.36 0.19 -0.04 3.23 3.80 1w0pA1 TRP 606 HD1 0.29 -0.06 0.01 -0.04 7.22 7.42 1w0pA1 TRP 606 HE1 0.32 0.49 0.06 -0.04 10.20 11.03 1w0pA1 TRP 606 HE3 0.07 -0.12 -0.47 -0.04 7.59 7.03 1w0pA1 TRP 606 HZ2 0.09 0.05 -0.21 -0.04 7.44 7.33 1w0pA1 TRP 606 HZ3 0.07 0.13 -0.18 -0.04 7.13 7.11 1w0pA1 TRP 606 HH2 0.09 0.03 -0.14 -0.04 7.19 7.12 1w0pA1 LYS 607 H 0.15 0.79 0.31 -0.55 8.42 9.12 1w0pA1 LYS 607 HA 0.08 0.06 0.43 -0.75 4.32 4.13 1w0pA1 LYS 607 HB2 0.05 0.04 0.12 -0.04 1.87 2.03 1w0pA1 LYS 607 HB3 0.09 -0.06 0.13 -0.04 1.79 1.91 1w0pA1 LYS 607 HG2 0.04 0.01 0.17 -0.04 1.46 1.64 1w0pA1 LYS 607 HG3 0.04 -0.00 0.06 -0.04 1.46 1.51 1w0pA1 LYS 607 HD2 0.05 -0.00 -0.00 -0.04 1.69 1.70 1w0pA1 LYS 607 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.67 1w0pA1 LYS 607 HE2 0.03 0.00 0.06 -0.04 2.99 3.04 1w0pA1 LYS 607 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1w0pA1 SER 608 H 0.27 0.18 -0.83 -0.55 8.46 7.54 1w0pA1 SER 608 HA 0.09 0.12 0.29 -0.75 4.49 4.24 1w0pA1 SER 608 HB2 0.07 0.28 0.31 -0.04 3.95 4.57 1w0pA1 SER 608 HB3 0.10 -0.14 -0.33 -0.04 3.93 3.52 1w0pA1 SER 609 H 0.02 0.20 0.06 -0.55 8.46 8.20 1w0pA1 SER 609 HA -0.16 0.13 0.45 -0.75 4.49 4.16 1w0pA1 SER 609 HB2 -0.03 0.01 0.15 -0.04 3.95 4.03 1w0pA1 SER 609 HB3 -0.10 0.07 0.15 -0.04 3.93 4.00 1w0pA1 SER 610 H 0.21 0.27 -0.99 -0.55 8.46 7.39 1w0pA1 SER 610 HA 0.12 0.14 0.41 -0.75 4.49 4.41 1w0pA1 SER 610 HB2 0.10 0.01 -0.07 -0.04 3.95 3.95 1w0pA1 SER 610 HB3 0.05 0.19 -0.12 -0.04 3.93 4.01 1w0pA1 ILE 611 H 0.25 0.01 -0.03 -0.55 8.25 7.94 1w0pA1 ILE 611 HA 0.19 0.28 0.99 -0.75 4.18 4.89 1w0pA1 ILE 611 HB 0.10 -0.12 0.14 -0.04 1.89 1.97 1w0pA1 ILE 611 HG12 0.08 0.09 -0.11 -0.04 1.49 1.51 1w0pA1 ILE 611 HG13 0.11 -0.12 -0.11 -0.04 1.21 1.04 1w0pA1 ILE 611 HG23 0.04 0.04 -0.12 -0.04 0.93 0.85 1w0pA1 ILE 611 HD13 0.05 0.02 -0.04 -0.04 0.88 0.87 1w0pA1 LEU 612 H 0.04 0.23 0.20 -0.55 8.37 8.29 1w0pA1 LEU 612 HA -0.66 0.16 0.76 -0.75 4.35 3.86 1w0pA1 LEU 612 HB2 -1.08 0.02 0.01 -0.04 1.64 0.56 1w0pA1 LEU 612 HB3 -0.23 -0.00 0.13 -0.04 1.64 1.50 1w0pA1 LEU 612 HG -0.48 -0.02 -0.41 -0.04 1.64 0.69 1w0pA1 LEU 612 HD13 -0.95 0.01 -0.09 -0.04 0.93 -0.14 1w0pA1 LEU 612 HD23 -0.51 0.00 -0.09 -0.04 0.89 0.25 1w0pA1 GLU 613 H -0.30 0.62 0.40 -0.55 8.60 8.77 1w0pA1 GLU 613 HA -0.10 0.13 0.89 -0.75 4.29 4.46 1w0pA1 GLU 613 HB2 -0.06 -0.03 0.02 -0.04 2.09 1.98 1w0pA1 GLU 613 HB3 -0.10 -0.03 0.27 -0.04 1.99 2.09 1w0pA1 GLU 613 HG2 -0.05 -0.00 -0.02 -0.04 2.34 2.23 1w0pA1 GLU 613 HG3 -0.03 0.08 0.12 -0.04 2.34 2.47 1w0pA1 THR 614 H -0.13 0.27 0.14 -0.55 8.28 8.02 1w0pA1 THR 614 HA -0.12 0.21 0.61 -0.75 4.39 4.34 1w0pA1 THR 614 HB -0.23 -0.11 -0.17 -0.04 4.32 3.77 1w0pA1 THR 614 HG23 -0.36 0.03 -0.19 -0.04 1.22 0.66 1w0pA1 LEU 615 H -0.12 0.20 0.13 -0.55 8.37 8.03 1w0pA1 LEU 615 HA -0.03 0.39 0.86 -0.75 4.35 4.82 1w0pA1 LEU 615 HB2 -0.10 -0.02 -0.00 -0.04 1.64 1.48 1w0pA1 LEU 615 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.54 1w0pA1 LEU 615 HG -0.29 -0.04 -0.14 -0.04 1.64 1.13 1w0pA1 LEU 615 HD13 -0.56 -0.01 -0.05 -0.04 0.93 0.27 1w0pA1 LEU 615 HD23 -0.10 0.05 -0.24 -0.04 0.89 0.55 1w0pA1 GLU 616 H 0.05 0.24 0.01 -0.55 8.60 8.35 1w0pA1 GLU 616 HA 0.08 0.41 0.90 -0.75 4.29 4.92 1w0pA1 GLU 616 HB2 0.28 0.17 0.09 -0.04 2.09 2.59 1w0pA1 GLU 616 HB3 0.26 -0.09 0.08 -0.04 1.99 2.19 1w0pA1 GLU 616 HG2 0.20 0.15 0.04 -0.04 2.34 2.69 1w0pA1 GLU 616 HG3 0.17 -0.02 -0.33 -0.04 2.34 2.11 1w0pA1 PRO 617 HA -0.01 0.25 0.48 -0.51 4.44 4.64 1w0pA1 PRO 617 HB2 -0.14 -0.09 -0.07 -0.04 2.28 1.93 1w0pA1 PRO 617 HB3 -0.13 0.04 -0.08 -0.04 2.02 1.81 1w0pA1 PRO 617 HG2 -0.13 0.02 -0.06 -0.04 2.03 1.82 1w0pA1 PRO 617 HG3 0.01 0.03 -0.10 -0.04 2.03 1.93 1w0pA1 PRO 617 HD2 -0.02 0.17 0.16 -0.04 3.68 3.95 1w0pA1 PRO 617 HD3 -0.01 0.07 -0.39 -0.04 3.65 3.28 1w0pA1 SER 618 H -0.03 0.46 0.09 -0.55 8.46 8.42 1w0pA1 SER 618 HA -0.00 0.20 0.73 -0.75 4.49 4.67 1w0pA1 SER 618 HB2 0.01 -0.04 0.01 -0.04 3.95 3.90 1w0pA1 SER 618 HB3 0.03 0.07 -0.22 -0.04 3.93 3.77 1w0pA1 GLU 619 H -0.04 0.07 0.13 -0.55 8.60 8.20 1w0pA1 GLU 619 HA -0.03 0.12 0.58 -0.75 4.29 4.21 1w0pA1 GLU 619 HB2 -0.13 -0.06 0.23 -0.04 2.09 2.08 1w0pA1 GLU 619 HB3 -0.12 0.14 0.17 -0.04 1.99 2.15 1w0pA1 GLU 619 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 1w0pA1 GLU 619 HG3 -0.03 -0.08 0.11 -0.04 2.34 2.30 1w0pA1 ALA 620 H -0.04 0.31 0.35 -0.55 8.40 8.47 1w0pA1 ALA 620 HA -0.07 0.23 1.19 -0.75 4.34 4.94 1w0pA1 ALA 620 HB3 -0.12 -0.02 -0.09 -0.04 1.41 1.14 1w0pA1 ASP 621 H -0.03 0.50 0.40 -0.55 8.40 8.72 1w0pA1 ASP 621 HA -0.03 0.22 0.89 -0.75 4.63 4.95 1w0pA1 ASP 621 HB2 -0.02 -0.10 0.06 -0.04 2.71 2.61 1w0pA1 ASP 621 HB3 -0.08 -0.00 0.23 -0.04 2.70 2.81 1w0pA1 MET 622 H 0.04 0.32 0.28 -0.55 8.47 8.57 1w0pA1 MET 622 HA 0.13 0.30 1.18 -0.75 4.52 5.38 1w0pA1 MET 622 HB2 0.27 -0.03 -0.08 -0.04 2.15 2.27 1w0pA1 MET 622 HB3 0.11 -0.03 -0.21 -0.04 2.03 1.86 1w0pA1 MET 622 HG2 0.15 0.05 -0.04 -0.04 2.63 2.76 1w0pA1 MET 622 HG3 0.18 -0.02 -0.25 -0.04 2.56 2.44 1w0pA1 MET 622 HE3 0.29 -0.00 -0.32 -0.04 2.10 2.03 1w0pA1 VAL 623 H 0.20 0.62 0.34 -0.55 8.24 8.84 1w0pA1 VAL 623 HA 0.15 0.14 0.73 -0.75 4.13 4.40 1w0pA1 VAL 623 HB 0.18 0.10 -0.30 -0.04 2.12 2.07 1w0pA1 VAL 623 HG13 0.20 0.01 -0.16 -0.04 0.97 0.98 1w0pA1 VAL 623 HG23 0.12 0.02 -0.12 -0.04 0.95 0.92 1w0pA1 GLU 624 H 0.09 0.17 0.12 -0.55 8.60 8.43 1w0pA1 GLU 624 HA 0.07 0.17 0.81 -0.75 4.29 4.59 1w0pA1 GLU 624 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 1w0pA1 GLU 624 HB3 0.03 -0.02 0.15 -0.04 1.99 2.11 1w0pA1 GLU 624 HG2 -0.00 0.27 -0.22 -0.04 2.34 2.35 1w0pA1 GLU 624 HG3 0.01 0.10 -0.11 -0.04 2.34 2.30 1w0pA1 LEU 625 H 0.05 0.73 0.24 -0.55 8.37 8.84 1w0pA1 LEU 625 HA 0.03 0.10 0.47 -0.75 4.35 4.19 1w0pA1 LEU 625 HB2 0.03 -0.06 0.04 -0.04 1.64 1.61 1w0pA1 LEU 625 HB3 0.05 -0.11 0.12 -0.04 1.64 1.65 1w0pA1 LEU 625 HG 0.09 0.07 -0.09 -0.04 1.64 1.67 1w0pA1 LEU 625 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 1w0pA1 LEU 625 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.75 1w0pA1 GLN 626 H 0.01 0.14 0.13 -0.55 8.47 8.20 1w0pA1 GLN 626 HA -0.13 0.13 0.37 -0.75 4.36 3.98 1w0pA1 GLN 626 HB2 -0.05 0.02 0.12 -0.04 2.15 2.20 1w0pA1 GLN 626 HB3 0.07 -0.03 0.09 -0.04 2.02 2.12 1w0pA1 GLN 626 HG2 0.14 0.01 0.00 -0.04 2.40 2.52 1w0pA1 GLN 626 HG3 0.02 0.01 -0.12 -0.04 2.39 2.26 1w0pA1 GLN 626 HE21 -0.03 0.03 0.03 -0.04 6.97 6.96 1w0pA1 GLN 626 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1w0pA1 ASN 627 H 0.01 0.03 -0.20 -0.55 8.53 7.81 1w0pA1 ASN 627 HA -0.00 0.22 0.69 -0.75 4.76 4.91 1w0pA1 ASN 627 HB2 0.00 0.06 0.15 -0.04 2.88 3.05 1w0pA1 ASN 627 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 1w0pA1 ASN 627 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1w0pA1 ASN 627 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 1w0pA1 GLY 628 H -0.01 0.41 -0.50 -0.55 8.43 7.78 1w0pA1 GLY 628 HA2 -0.02 -0.06 0.22 -0.51 4.01 3.64 1w0pA1 GLY 628 HA3 -0.03 0.19 0.63 -0.51 4.01 4.29 1w0pA1 ASP 629 H -0.00 -0.04 -0.39 -0.55 8.40 7.42 1w0pA1 ASP 629 HA -0.04 0.16 0.60 -0.75 4.63 4.59 1w0pA1 ASP 629 HB2 0.02 -0.11 -0.01 -0.04 2.71 2.57 1w0pA1 ASP 629 HB3 0.02 0.08 0.00 -0.04 2.70 2.76 1w0pA1 LEU 630 H -0.06 0.50 0.37 -0.55 8.37 8.64 1w0pA1 LEU 630 HA 0.11 0.22 1.06 -0.75 4.35 4.99 1w0pA1 LEU 630 HB2 -0.08 -0.10 0.06 -0.04 1.64 1.48 1w0pA1 LEU 630 HB3 0.26 0.09 -0.11 -0.04 1.64 1.84 1w0pA1 LEU 630 HG -0.11 -0.08 -0.09 -0.04 1.64 1.31 1w0pA1 LEU 630 HD13 -0.04 0.01 -0.33 -0.04 0.93 0.53 1w0pA1 LEU 630 HD23 0.03 0.02 -0.30 -0.04 0.89 0.60 1w0pA1 LEU 631 H 0.20 0.66 0.33 -0.55 8.37 9.02 1w0pA1 LEU 631 HA 0.29 0.27 1.02 -0.75 4.35 5.17 1w0pA1 LEU 631 HB2 0.17 -0.04 -0.02 -0.04 1.64 1.71 1w0pA1 LEU 631 HB3 0.20 -0.06 0.10 -0.04 1.64 1.84 1w0pA1 LEU 631 HG 0.24 0.03 -0.32 -0.04 1.64 1.55 1w0pA1 LEU 631 HD13 0.18 0.07 0.02 -0.04 0.93 1.16 1w0pA1 LEU 631 HD23 0.28 -0.00 -0.15 -0.04 0.89 0.98 1w0pA1 LEU 632 H 0.30 0.71 0.37 -0.55 8.37 9.20 1w0pA1 LEU 632 HA 0.09 0.29 1.10 -0.75 4.35 5.08 1w0pA1 LEU 632 HB2 -0.32 -0.07 -0.22 -0.04 1.64 0.99 1w0pA1 LEU 632 HB3 -0.26 -0.07 0.00 -0.04 1.64 1.27 1w0pA1 LEU 632 HG -0.94 -0.04 -0.23 -0.04 1.64 0.39 1w0pA1 LEU 632 HD13 -0.27 -0.01 -0.46 -0.04 0.93 0.16 1w0pA1 LEU 632 HD23 -0.14 0.08 -0.21 -0.04 0.89 0.58 1w0pA1 THR 633 H 0.05 0.74 0.37 -0.55 8.28 8.89 1w0pA1 THR 633 HA 0.11 0.19 0.96 -0.75 4.39 4.90 1w0pA1 THR 633 HB 0.08 0.02 -0.07 -0.04 4.32 4.31 1w0pA1 THR 633 HG23 0.16 -0.01 -0.24 -0.04 1.22 1.09 1w0pA1 ALA 634 H 0.11 0.65 0.26 -0.55 8.40 8.87 1w0pA1 ALA 634 HA -0.04 0.28 1.11 -0.75 4.34 4.95 1w0pA1 ALA 634 HB3 -0.04 -0.01 -0.14 -0.04 1.41 1.19 1w0pA1 ARG 635 H -0.05 0.59 0.20 -0.55 8.46 8.64 1w0pA1 ARG 635 HA -0.04 0.23 0.70 -0.75 4.34 4.47 1w0pA1 ARG 635 HB2 -0.11 0.14 0.17 -0.04 1.90 2.06 1w0pA1 ARG 635 HB3 -0.08 -0.20 0.23 -0.04 1.80 1.71 1w0pA1 ARG 635 HG2 -0.08 -0.05 -0.34 -0.04 1.67 1.16 1w0pA1 ARG 635 HG3 -0.08 0.08 0.04 -0.04 1.67 1.67 1w0pA1 ARG 635 HD2 -0.14 0.03 -0.29 -0.04 3.22 2.78 1w0pA1 ARG 635 HD3 -0.09 -0.12 -0.05 -0.04 3.22 2.91 1w0pA1 LEU 636 H -0.02 0.65 0.13 -0.55 8.37 8.58 1w0pA1 LEU 636 HA 0.00 0.10 0.73 -0.75 4.35 4.44 1w0pA1 LEU 636 HB2 0.02 0.06 0.00 -0.04 1.64 1.68 1w0pA1 LEU 636 HB3 0.02 0.01 -0.14 -0.04 1.64 1.50 1w0pA1 LEU 636 HG 0.05 -0.02 -0.35 -0.04 1.64 1.28 1w0pA1 LEU 636 HD13 0.07 0.06 -0.21 -0.04 0.93 0.81 1w0pA1 LEU 636 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.66 1w0pA1 ASP 637 H -0.01 0.53 0.07 -0.55 8.40 8.44 1w0pA1 ASP 637 HA -0.18 0.13 0.79 -0.75 4.63 4.62 1w0pA1 ASP 637 HB2 -0.11 0.16 0.04 -0.04 2.71 2.76 1w0pA1 ASP 637 HB3 -0.90 -0.07 0.01 -0.04 2.70 1.70 1w0pA1 PHE 638 H -0.46 0.05 0.12 -0.55 8.34 7.50 1w0pA1 PHE 638 HA 0.02 -0.02 0.33 -0.75 4.62 4.19 1w0pA1 PHE 638 HB2 0.04 0.27 0.01 -0.04 3.15 3.43 1w0pA1 PHE 638 HB3 0.04 -0.07 0.20 -0.04 3.06 3.19 1w0pA1 PHE 638 HD2 0.04 0.06 -0.07 -0.04 7.28 7.26 1w0pA1 PHE 638 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1w0pA1 PHE 638 HZ 0.00 -0.05 -0.00 -0.04 7.32 7.23 1w0pA1 ASN 639 H 0.23 0.09 0.19 -0.55 8.53 8.49 1w0pA1 ASN 639 HA 0.08 -0.06 0.44 -0.75 4.76 4.46 1w0pA1 ASN 639 HB2 0.06 -0.06 0.19 -0.04 2.88 3.03 1w0pA1 ASN 639 HB3 0.04 0.22 0.23 -0.04 2.79 3.24 1w0pA1 ASN 639 HD21 -0.00 0.40 -0.02 -0.04 7.03 7.37 1w0pA1 ASN 639 HD22 -0.02 0.40 -0.01 -0.04 7.74 8.07 1w0pA1 GLN 640 H 0.05 0.01 0.19 -0.55 8.47 8.17 1w0pA1 GLN 640 HA 0.06 0.27 0.82 -0.75 4.36 4.75 1w0pA1 GLN 640 HB2 0.05 -0.09 -0.02 -0.04 2.15 2.04 1w0pA1 GLN 640 HB3 0.07 -0.03 0.03 -0.04 2.02 2.05 1w0pA1 GLN 640 HG2 0.03 0.11 -0.33 -0.04 2.40 2.17 1w0pA1 GLN 640 HG3 0.04 0.20 -0.34 -0.04 2.39 2.25 1w0pA1 GLN 640 HE21 -0.01 -0.12 -0.02 -0.04 6.97 6.78 1w0pA1 GLN 640 HE22 -0.02 0.44 0.01 -0.04 7.69 8.08 1w0pA1 ILE 641 H 0.05 0.08 0.04 -0.55 8.25 7.87 1w0pA1 ILE 641 HA 0.13 0.41 1.05 -0.75 4.18 5.00 1w0pA1 ILE 641 HB 0.03 -0.03 0.04 -0.04 1.89 1.90 1w0pA1 ILE 641 HG12 0.02 0.03 -0.19 -0.04 1.49 1.31 1w0pA1 ILE 641 HG13 0.04 -0.12 -0.26 -0.04 1.21 0.82 1w0pA1 ILE 641 HG23 0.02 -0.02 -0.40 -0.04 0.93 0.49 1w0pA1 ILE 641 HD13 0.02 0.01 -0.07 -0.04 0.88 0.79 1w0pA1 VAL 642 H 0.18 0.65 0.12 -0.55 8.24 8.64 1w0pA1 VAL 642 HA 0.01 0.11 0.75 -0.75 4.13 4.25 1w0pA1 VAL 642 HB 0.12 0.02 -0.07 -0.04 2.12 2.15 1w0pA1 VAL 642 HG13 -0.07 0.00 -0.39 -0.04 0.97 0.47 1w0pA1 VAL 642 HG23 -0.06 0.02 -0.58 -0.04 0.95 0.28 1w0pA1 ASN 643 H -0.01 0.18 0.02 -0.55 8.53 8.17 1w0pA1 ASN 643 HA -0.02 0.03 0.29 -0.75 4.76 4.31 1w0pA1 ASN 643 HB2 -0.05 0.00 -0.10 -0.04 2.88 2.69 1w0pA1 ASN 643 HB3 -0.01 0.16 -0.03 -0.04 2.79 2.86 1w0pA1 ASN 643 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 1w0pA1 ASN 643 HD22 -0.03 0.03 0.06 -0.04 7.74 7.75 1w0pA1 GLY 644 H 0.00 0.05 -0.32 -0.55 8.43 7.62 1w0pA1 GLY 644 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.68 1w0pA1 GLY 644 HA3 -0.02 0.12 0.39 -0.51 4.01 4.00 1w0pA1 VAL 645 H 0.01 0.45 -0.59 -0.55 8.24 7.55 1w0pA1 VAL 645 HA -0.12 0.13 0.81 -0.75 4.13 4.19 1w0pA1 VAL 645 HB -0.06 0.07 0.09 -0.04 2.12 2.18 1w0pA1 VAL 645 HG13 -0.62 -0.01 -0.19 -0.04 0.97 0.12 1w0pA1 VAL 645 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.81 1w0pA1 ASN 646 H -0.14 0.20 0.13 -0.55 8.53 8.18 1w0pA1 ASN 646 HA 0.02 0.16 0.76 -0.75 4.76 4.94 1w0pA1 ASN 646 HB2 -0.03 0.01 0.03 -0.04 2.88 2.85 1w0pA1 ASN 646 HB3 -0.06 0.02 0.17 -0.04 2.79 2.87 1w0pA1 ASN 646 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1w0pA1 ASN 646 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 1w0pA1 TYR 647 H 0.23 0.76 0.31 -0.55 8.29 9.04 1w0pA1 TYR 647 HA -0.04 0.07 0.65 -0.75 4.56 4.48 1w0pA1 TYR 647 HB2 -0.01 0.13 0.10 -0.04 3.06 3.23 1w0pA1 TYR 647 HB3 -0.03 -0.01 0.09 -0.04 2.98 2.99 1w0pA1 TYR 647 HD2 -0.05 0.11 -0.00 -0.04 7.15 7.17 1w0pA1 TYR 647 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.71 1w0pA1 SER 648 H 0.04 -0.04 -0.27 -0.55 8.46 7.64 1w0pA1 SER 648 HA 0.01 0.02 0.27 -0.75 4.49 4.04 1w0pA1 SER 648 HB2 -0.01 0.04 0.16 -0.04 3.95 4.11 1w0pA1 SER 648 HB3 -0.02 -0.03 -0.26 -0.04 3.93 3.58 1w0pA1 PRO 649 HA -0.00 0.22 0.63 -0.51 4.44 4.77 1w0pA1 PRO 649 HB2 -0.03 -0.00 -0.07 -0.04 2.28 2.14 1w0pA1 PRO 649 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1w0pA1 PRO 649 HG2 -0.02 0.06 -0.06 -0.04 2.03 1.97 1w0pA1 PRO 649 HG3 -0.01 0.15 -0.10 -0.04 2.03 2.03 1w0pA1 PRO 649 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1w0pA1 PRO 649 HD3 -0.00 0.10 0.11 -0.04 3.65 3.82 1w0pA1 ARG 650 H 0.01 0.12 -0.28 -0.55 8.46 7.75 1w0pA1 ARG 650 HA 0.01 0.30 0.81 -0.75 4.34 4.70 1w0pA1 ARG 650 HB2 -0.04 0.09 -0.24 -0.04 1.90 1.66 1w0pA1 ARG 650 HB3 -0.02 -0.13 -0.10 -0.04 1.80 1.52 1w0pA1 ARG 650 HG2 0.03 -0.07 -0.39 -0.04 1.67 1.20 1w0pA1 ARG 650 HG3 0.01 0.11 -0.13 -0.04 1.67 1.62 1w0pA1 ARG 650 HD2 -0.19 -0.01 -0.18 -0.04 3.22 2.80 1w0pA1 ARG 650 HD3 -0.08 -0.04 -0.20 -0.04 3.22 2.86 1w0pA1 GLN 651 H 0.07 0.60 0.26 -0.55 8.47 8.85 1w0pA1 GLN 651 HA -0.02 0.11 1.00 -0.75 4.36 4.70 1w0pA1 GLN 651 HB2 0.05 0.10 -0.13 -0.04 2.15 2.13 1w0pA1 GLN 651 HB3 0.15 -0.04 -0.02 -0.04 2.02 2.07 1w0pA1 GLN 651 HG2 -0.25 -0.07 -0.08 -0.04 2.40 1.96 1w0pA1 GLN 651 HG3 -0.70 0.08 -0.25 -0.04 2.39 1.47 1w0pA1 GLN 651 HE21 -0.14 0.09 0.07 -0.04 6.97 6.95 1w0pA1 GLN 651 HE22 -0.40 0.39 0.27 -0.04 7.69 7.91 1w0pA1 GLN 652 H -0.10 0.60 0.41 -0.55 8.47 8.83 1w0pA1 GLN 652 HA 0.13 0.28 1.16 -0.75 4.36 5.17 1w0pA1 GLN 652 HB2 -0.02 0.16 0.20 -0.04 2.15 2.45 1w0pA1 GLN 652 HB3 0.08 -0.03 0.07 -0.04 2.02 2.09 1w0pA1 GLN 652 HG2 0.11 -0.02 -0.09 -0.04 2.40 2.35 1w0pA1 GLN 652 HG3 0.12 0.02 -0.06 -0.04 2.39 2.43 1w0pA1 GLN 652 HE21 -0.10 0.07 -0.39 -0.04 6.97 6.52 1w0pA1 GLN 652 HE22 -0.11 -0.02 -0.33 -0.04 7.69 7.19 1w0pA1 PHE 653 H 0.28 0.68 0.46 -0.55 8.34 9.21 1w0pA1 PHE 653 HA 0.11 0.14 1.06 -0.75 4.62 5.18 1w0pA1 PHE 653 HB2 -0.13 -0.04 -0.04 -0.04 3.15 2.90 1w0pA1 PHE 653 HB3 0.22 -0.06 -0.01 -0.04 3.06 3.17 1w0pA1 PHE 653 HD2 -0.01 -0.01 -0.36 -0.04 7.28 6.86 1w0pA1 PHE 653 HE2 -0.05 0.15 -0.16 -0.04 7.38 7.27 1w0pA1 PHE 653 HZ -0.09 0.00 -0.15 -0.04 7.32 7.04 1w0pA1 LEU 654 H 0.41 0.55 0.40 -0.55 8.37 9.20 1w0pA1 LEU 654 HA 0.39 0.38 1.17 -0.75 4.35 5.54 1w0pA1 LEU 654 HB2 0.15 0.03 -0.11 -0.04 1.64 1.67 1w0pA1 LEU 654 HB3 0.14 -0.04 0.06 -0.04 1.64 1.75 1w0pA1 LEU 654 HG 0.06 -0.04 -0.14 -0.04 1.64 1.49 1w0pA1 LEU 654 HD13 0.11 0.04 -0.10 -0.04 0.93 0.93 1w0pA1 LEU 654 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1w0pA1 SER 655 H 0.00 0.58 0.37 -0.55 8.46 8.87 1w0pA1 SER 655 HA -0.33 0.28 1.10 -0.75 4.49 4.79 1w0pA1 SER 655 HB2 -2.63 0.16 -0.06 -0.04 3.95 1.39 1w0pA1 SER 655 HB3 -1.01 -0.03 0.14 -0.04 3.93 2.99 1w0pA1 LYS 656 H -0.16 0.27 0.15 -0.55 8.42 8.13 1w0pA1 LYS 656 HA -0.09 0.19 0.91 -0.75 4.32 4.58 1w0pA1 LYS 656 HB2 -0.03 0.04 0.05 -0.04 1.87 1.89 1w0pA1 LYS 656 HB3 -0.04 0.04 0.17 -0.04 1.79 1.93 1w0pA1 LYS 656 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.34 1w0pA1 LYS 656 HG3 -0.02 -0.03 -0.23 -0.04 1.46 1.13 1w0pA1 LYS 656 HD2 0.00 0.03 -0.03 -0.04 1.69 1.64 1w0pA1 LYS 656 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1w0pA1 LYS 656 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1w0pA1 LYS 656 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1w0pA1 ASP 657 H -0.22 0.00 -0.05 -0.55 8.40 7.58 1w0pA1 ASP 657 HA -0.11 0.35 0.92 -0.75 4.63 5.04 1w0pA1 ASP 657 HB2 -0.07 0.09 0.21 -0.04 2.71 2.89 1w0pA1 ASP 657 HB3 -0.00 0.10 -0.03 -0.04 2.70 2.72 1w0pA1 GLY 658 H -0.18 0.20 -0.19 -0.55 8.43 7.71 1w0pA1 GLY 658 HA2 -0.15 0.09 0.22 -0.51 4.01 3.66 1w0pA1 GLY 658 HA3 -0.18 0.13 0.41 -0.51 4.01 3.87 1w0pA1 GLY 659 H -0.44 -0.10 -0.25 -0.55 8.43 7.09 1w0pA1 GLY 659 HA2 -0.84 0.03 0.13 -0.51 4.01 2.82 1w0pA1 GLY 659 HA3 -0.18 0.22 0.54 -0.51 4.01 4.08 1w0pA1 ILE 660 H -0.29 0.07 -0.33 -0.55 8.25 7.15 1w0pA1 ILE 660 HA -0.07 0.13 0.47 -0.75 4.18 3.95 1w0pA1 ILE 660 HB -0.03 -0.08 0.04 -0.04 1.89 1.78 1w0pA1 ILE 660 HG12 -0.21 0.15 -0.11 -0.04 1.49 1.28 1w0pA1 ILE 660 HG13 -0.05 -0.09 -0.04 -0.04 1.21 0.99 1w0pA1 ILE 660 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.74 1w0pA1 ILE 660 HD13 -0.28 0.02 -0.18 -0.04 0.88 0.40 1w0pA1 THR 661 H -0.28 -0.05 0.03 -0.55 8.28 7.43 1w0pA1 THR 661 HA -0.04 0.33 0.89 -0.75 4.39 4.82 1w0pA1 THR 661 HB -0.07 0.11 0.08 -0.04 4.32 4.41 1w0pA1 THR 661 HG23 -0.11 0.01 -0.14 -0.04 1.22 0.93 1w0pA1 TRP 662 H 0.19 0.30 0.13 -0.55 7.97 8.04 1w0pA1 TRP 662 HA 0.05 0.22 1.00 -0.75 4.62 5.14 1w0pA1 TRP 662 HB2 -0.00 0.04 -0.10 -0.04 3.23 3.13 1w0pA1 TRP 662 HB3 0.13 -0.04 -0.06 -0.04 3.23 3.22 1w0pA1 TRP 662 HD1 -0.06 0.19 -0.34 -0.04 7.22 6.97 1w0pA1 TRP 662 HE1 -0.03 0.09 -0.24 -0.04 10.20 9.98 1w0pA1 TRP 662 HE3 0.12 -0.04 -0.55 -0.04 7.59 7.08 1w0pA1 TRP 662 HZ2 0.00 0.04 -0.20 -0.04 7.44 7.24 1w0pA1 TRP 662 HZ3 0.08 0.12 -0.37 -0.04 7.13 6.92 1w0pA1 TRP 662 HH2 0.04 -0.02 -0.29 -0.04 7.19 6.88 1w0pA1 SER 663 H 0.43 0.39 0.35 -0.55 8.46 9.08 1w0pA1 SER 663 HA 0.19 0.15 0.87 -0.75 4.49 4.94 1w0pA1 SER 663 HB2 0.09 0.00 -0.06 -0.04 3.95 3.94 1w0pA1 SER 663 HB3 0.12 -0.03 0.09 -0.04 3.93 4.06 1w0pA1 LEU 664 H 0.12 0.16 0.16 -0.55 8.37 8.27 1w0pA1 LEU 664 HA -0.58 0.14 0.68 -0.75 4.35 3.84 1w0pA1 LEU 664 HB2 0.02 0.18 0.13 -0.04 1.64 1.92 1w0pA1 LEU 664 HB3 -0.04 -0.09 0.14 -0.04 1.64 1.61 1w0pA1 LEU 664 HG -0.67 0.09 -0.01 -0.04 1.64 1.01 1w0pA1 LEU 664 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.82 1w0pA1 LEU 664 HD23 -0.03 -0.02 -0.42 -0.04 0.89 0.38 1w0pA1 LEU 665 H -0.28 0.59 0.37 -0.55 8.37 8.50 1w0pA1 LEU 665 HA -0.03 0.01 0.61 -0.75 4.35 4.19 1w0pA1 LEU 665 HB2 -0.08 0.15 0.17 -0.04 1.64 1.84 1w0pA1 LEU 665 HB3 -0.03 0.02 0.00 -0.04 1.64 1.60 1w0pA1 LEU 665 HG 0.04 -0.03 -0.09 -0.04 1.64 1.52 1w0pA1 LEU 665 HD13 0.07 0.00 -0.18 -0.04 0.93 0.78 1w0pA1 LEU 665 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1w0pA1 GLU 666 H -0.03 0.16 0.19 -0.55 8.60 8.37 1w0pA1 GLU 666 HA -0.04 0.01 0.37 -0.75 4.29 3.87 1w0pA1 GLU 666 HB2 -0.02 0.04 0.13 -0.04 2.09 2.21 1w0pA1 GLU 666 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 1w0pA1 GLU 666 HG2 -0.05 0.02 -0.15 -0.04 2.34 2.12 1w0pA1 GLU 666 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1w0pA1 ALA 667 H -0.08 0.13 0.16 -0.55 8.40 8.06 1w0pA1 ALA 667 HA -0.08 -0.01 0.33 -0.75 4.34 3.82 1w0pA1 ALA 667 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 1w0pA1 ASN 668 H -0.07 0.46 -0.47 -0.55 8.53 7.91 1w0pA1 ASN 668 HA -0.08 0.15 0.83 -0.75 4.76 4.90 1w0pA1 ASN 668 HB2 -0.04 0.02 -0.12 -0.04 2.88 2.70 1w0pA1 ASN 668 HB3 -0.06 -0.01 0.22 -0.04 2.79 2.90 1w0pA1 ASN 668 HD21 0.03 0.32 0.08 -0.04 7.03 7.42 1w0pA1 ASN 668 HD22 -0.01 -0.08 -0.01 -0.04 7.74 7.60 1w0pA1 ASN 669 H -0.10 0.13 -0.16 -0.55 8.53 7.85 1w0pA1 ASN 669 HA -0.05 0.14 0.82 -0.75 4.76 4.93 1w0pA1 ASN 669 HB2 -0.02 0.20 0.39 -0.04 2.88 3.42 1w0pA1 ASN 669 HB3 -0.03 0.02 0.07 -0.04 2.79 2.81 1w0pA1 ASN 669 HD21 -0.09 -0.00 -0.04 -0.04 7.03 6.85 1w0pA1 ASN 669 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.57 1w0pA1 ALA 670 H -0.02 0.32 0.21 -0.55 8.40 8.36 1w0pA1 ALA 670 HA 0.06 0.10 0.33 -0.75 4.34 4.08 1w0pA1 ALA 670 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1w0pA1 ASN 671 H -0.06 0.03 -0.33 -0.55 8.53 7.62 1w0pA1 ASN 671 HA -0.03 0.12 0.26 -0.75 4.76 4.36 1w0pA1 ASN 671 HB2 -0.07 -0.00 -0.02 -0.04 2.88 2.75 1w0pA1 ASN 671 HB3 -0.04 0.02 0.03 -0.04 2.79 2.76 1w0pA1 ASN 671 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.94 1w0pA1 ASN 671 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1w0pA1 VAL 672 H -0.26 0.39 -0.47 -0.55 8.24 7.35 1w0pA1 VAL 672 HA -0.13 0.08 0.51 -0.75 4.13 3.83 1w0pA1 VAL 672 HB -0.22 -0.02 0.06 -0.04 2.12 1.89 1w0pA1 VAL 672 HG13 -1.22 0.10 -0.22 -0.04 0.97 -0.42 1w0pA1 VAL 672 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 1w0pA1 PHE 673 H -0.29 0.47 -0.37 -0.55 8.34 7.60 1w0pA1 PHE 673 HA -0.37 0.08 0.69 -0.75 4.62 4.27 1w0pA1 PHE 673 HB2 -0.67 0.09 0.12 -0.04 3.15 2.65 1w0pA1 PHE 673 HB3 -1.72 0.03 -0.10 -0.04 3.06 1.22 1w0pA1 PHE 673 HD2 -1.15 0.03 -0.14 -0.04 7.28 5.97 1w0pA1 PHE 673 HE2 -2.18 -0.04 -0.26 -0.04 7.38 4.86 1w0pA1 PHE 673 HZ -1.41 -0.03 -0.21 -0.04 7.32 5.63 1w0pA1 SER 674 H 0.32 0.18 -0.06 -0.55 8.46 8.35 1w0pA1 SER 674 HA 0.18 0.02 0.36 -0.75 4.49 4.29 1w0pA1 SER 674 HB2 0.32 -0.04 0.12 -0.04 3.95 4.30 1w0pA1 SER 674 HB3 0.18 -0.00 0.02 -0.04 3.93 4.09 1w0pA1 ASN 675 H 0.17 0.09 0.17 -0.55 8.53 8.42 1w0pA1 ASN 675 HA 0.15 0.01 0.29 -0.75 4.76 4.46 1w0pA1 ASN 675 HB2 0.21 0.21 -0.15 -0.04 2.88 3.11 1w0pA1 ASN 675 HB3 0.14 -0.06 0.17 -0.04 2.79 3.01 1w0pA1 ASN 675 HD21 0.06 -0.03 -0.06 -0.04 7.03 6.97 1w0pA1 ASN 675 HD22 0.09 0.06 -0.15 -0.04 7.74 7.70 1w0pA1 ILE 676 H 0.23 0.29 -0.22 -0.55 8.25 7.99 1w0pA1 ILE 676 HA 0.42 0.09 0.51 -0.75 4.18 4.44 1w0pA1 ILE 676 HB -0.25 0.02 -0.02 -0.04 1.89 1.61 1w0pA1 ILE 676 HG12 -0.09 0.12 0.01 -0.04 1.49 1.49 1w0pA1 ILE 676 HG13 -0.27 0.01 -0.02 -0.04 1.21 0.89 1w0pA1 ILE 676 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 1w0pA1 ILE 676 HD13 -0.52 -0.05 -0.08 -0.04 0.88 0.19 1w0pA1 SER 677 H 0.11 0.48 0.23 -0.55 8.46 8.74 1w0pA1 SER 677 HA 0.06 0.22 0.32 -0.75 4.49 4.34 1w0pA1 SER 677 HB2 0.06 -0.02 -0.34 -0.04 3.95 3.61 1w0pA1 SER 677 HB3 0.03 0.07 0.01 -0.04 3.93 3.99 1w0pA1 THR 678 H 0.03 0.28 -0.26 -0.55 8.28 7.77 1w0pA1 THR 678 HA 0.00 0.20 0.57 -0.75 4.39 4.41 1w0pA1 THR 678 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 1w0pA1 THR 678 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 1w0pA1 GLY 679 H 0.01 0.06 -0.28 -0.55 8.43 7.67 1w0pA1 GLY 679 HA2 -0.01 0.11 0.74 -0.51 4.01 4.34 1w0pA1 GLY 679 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.64 1w0pA1 THR 680 H -0.03 0.06 0.14 -0.55 8.28 7.90 1w0pA1 THR 680 HA -0.05 0.15 0.45 -0.75 4.39 4.18 1w0pA1 THR 680 HB -0.08 -0.01 -0.02 -0.04 4.32 4.17 1w0pA1 THR 680 HG23 -0.06 0.03 0.12 -0.04 1.22 1.28 1w0pA1 VAL 681 H -0.09 0.38 0.25 -0.55 8.24 8.24 1w0pA1 VAL 681 HA -0.05 -0.03 0.51 -0.75 4.13 3.82 1w0pA1 VAL 681 HB 0.00 0.05 -0.27 -0.04 2.12 1.86 1w0pA1 VAL 681 HG13 -0.08 0.06 -0.17 -0.04 0.97 0.74 1w0pA1 VAL 681 HG23 0.02 0.04 0.01 -0.04 0.95 0.98 1w0pA1 ASP 682 H -0.87 0.02 0.17 -0.55 8.40 7.17 1w0pA1 ASP 682 HA -0.35 0.10 0.67 -0.75 4.63 4.30 1w0pA1 ASP 682 HB2 -0.99 -0.09 0.18 -0.04 2.71 1.77 1w0pA1 ASP 682 HB3 -1.37 -0.14 0.20 -0.04 2.70 1.34 1w0pA1 ALA 683 H -0.24 0.15 0.22 -0.55 8.40 7.99 1w0pA1 ALA 683 HA -0.36 0.22 0.93 -0.75 4.34 4.39 1w0pA1 ALA 683 HB3 -0.53 0.00 0.07 -0.04 1.41 0.90 1w0pA1 SER 684 H -0.61 0.41 0.36 -0.55 8.46 8.07 1w0pA1 SER 684 HA -0.13 0.20 0.87 -0.75 4.49 4.68 1w0pA1 SER 684 HB2 -0.07 0.36 -0.07 -0.04 3.95 4.13 1w0pA1 SER 684 HB3 -0.11 -0.11 -0.03 -0.04 3.93 3.64 1w0pA1 ILE 685 H -0.00 0.35 0.29 -0.55 8.25 8.33 1w0pA1 ILE 685 HA 0.19 0.33 0.95 -0.75 4.18 4.89 1w0pA1 ILE 685 HB 0.26 0.01 -0.19 -0.04 1.89 1.93 1w0pA1 ILE 685 HG12 0.34 -0.07 -0.10 -0.04 1.49 1.62 1w0pA1 ILE 685 HG13 0.50 0.11 0.04 -0.04 1.21 1.82 1w0pA1 ILE 685 HG23 0.14 0.00 -0.28 -0.04 0.93 0.75 1w0pA1 ILE 685 HD13 0.43 -0.02 -0.18 -0.04 0.88 1.08 1w0pA1 THR 686 H 0.24 0.52 0.36 -0.55 8.28 8.85 1w0pA1 THR 686 HA 0.19 0.11 0.62 -0.75 4.39 4.55 1w0pA1 THR 686 HB 0.26 0.18 -0.26 -0.04 4.32 4.47 1w0pA1 THR 686 HG23 0.09 -0.02 -0.35 -0.04 1.22 0.89 1w0pA1 ARG 687 H 0.02 0.16 0.25 -0.55 8.46 8.34 1w0pA1 ARG 687 HA 0.09 0.18 0.91 -0.75 4.34 4.76 1w0pA1 ARG 687 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 1w0pA1 ARG 687 HB3 -0.03 -0.03 0.19 -0.04 1.80 1.89 1w0pA1 ARG 687 HG2 -0.09 -0.05 -0.42 -0.04 1.67 1.08 1w0pA1 ARG 687 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 1w0pA1 ARG 687 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.10 1w0pA1 ARG 687 HD3 -0.11 -0.01 -0.09 -0.04 3.22 2.97 1w0pA1 PHE 688 H 0.00 0.69 0.38 -0.55 8.34 8.86 1w0pA1 PHE 688 HA -0.16 0.14 0.88 -0.75 4.62 4.72 1w0pA1 PHE 688 HB2 -0.12 0.01 -0.19 -0.04 3.15 2.80 1w0pA1 PHE 688 HB3 -0.78 -0.03 -0.00 -0.04 3.06 2.21 1w0pA1 PHE 688 HD2 -0.36 -0.04 -0.28 -0.04 7.28 6.57 1w0pA1 PHE 688 HE2 0.04 0.02 -0.32 -0.04 7.38 7.08 1w0pA1 PHE 688 HZ 0.04 -0.15 -0.56 -0.04 7.32 6.62 1w0pA1 GLU 689 H -0.66 0.22 0.08 -0.55 8.60 7.69 1w0pA1 GLU 689 HA -0.15 0.23 1.10 -0.75 4.29 4.72 1w0pA1 GLU 689 HB2 -0.13 -0.06 -0.07 -0.04 2.09 1.79 1w0pA1 GLU 689 HB3 -0.21 -0.05 0.07 -0.04 1.99 1.76 1w0pA1 GLU 689 HG2 -0.09 0.13 -0.20 -0.04 2.34 2.14 1w0pA1 GLU 689 HG3 -0.02 0.19 -0.07 -0.04 2.34 2.40 1w0pA1 GLN 690 H -0.03 0.56 0.14 -0.55 8.47 8.60 1w0pA1 GLN 690 HA -0.04 0.27 0.70 -0.75 4.36 4.54 1w0pA1 GLN 690 HB2 0.11 -0.11 0.02 -0.04 2.15 2.13 1w0pA1 GLN 690 HB3 0.13 -0.08 0.17 -0.04 2.02 2.20 1w0pA1 GLN 690 HG2 0.46 0.07 -0.14 -0.04 2.40 2.74 1w0pA1 GLN 690 HG3 0.25 0.05 -0.15 -0.04 2.39 2.49 1w0pA1 GLN 690 HE21 0.21 0.06 -0.02 -0.04 6.97 7.17 1w0pA1 GLN 690 HE22 0.19 -0.10 -0.03 -0.04 7.69 7.71 1w0pA1 SER 691 H 0.03 0.17 0.19 -0.55 8.46 8.31 1w0pA1 SER 691 HA -0.02 0.15 0.46 -0.75 4.49 4.32 1w0pA1 SER 691 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 1w0pA1 SER 691 HB3 -0.00 -0.00 0.14 -0.04 3.93 4.02 1w0pA1 ASP 692 H 0.04 0.05 -0.08 -0.55 8.40 7.86 1w0pA1 ASP 692 HA 0.02 0.13 0.41 -0.75 4.63 4.43 1w0pA1 ASP 692 HB2 0.03 0.05 0.13 -0.04 2.71 2.87 1w0pA1 ASP 692 HB3 0.03 0.03 0.11 -0.04 2.70 2.82 1w0pA1 GLY 693 H 0.02 0.31 -0.82 -0.55 8.43 7.39 1w0pA1 GLY 693 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 1w0pA1 GLY 693 HA3 0.03 0.15 0.75 -0.51 4.01 4.43 1w0pA1 SER 694 H 0.06 -0.06 -0.33 -0.55 8.46 7.59 1w0pA1 SER 694 HA 0.08 0.10 0.42 -0.75 4.49 4.33 1w0pA1 SER 694 HB2 0.12 0.06 0.10 -0.04 3.95 4.19 1w0pA1 SER 694 HB3 0.08 0.03 0.05 -0.04 3.93 4.04 1w0pA1 HIS 695 H -0.10 0.24 0.28 -0.55 8.41 8.28 1w0pA1 HIS 695 HA -0.13 0.20 0.86 -0.75 4.63 4.81 1w0pA1 HIS 695 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 1w0pA1 HIS 695 HB3 -0.04 0.11 -0.20 -0.04 3.20 3.03 1w0pA1 HIS 695 HD2 0.03 0.10 0.01 -0.04 6.97 7.06 1w0pA1 HIS 695 HE1 0.04 -0.13 -0.03 -0.04 7.75 7.59 1w0pA1 PHE 696 H -0.16 0.62 0.43 -0.55 8.34 8.68 1w0pA1 PHE 696 HA 0.04 0.03 0.58 -0.75 4.62 4.52 1w0pA1 PHE 696 HB2 -0.25 0.04 0.16 -0.04 3.15 3.06 1w0pA1 PHE 696 HB3 0.15 0.08 0.14 -0.04 3.06 3.39 1w0pA1 PHE 696 HD2 0.18 0.07 -0.36 -0.04 7.28 7.14 1w0pA1 PHE 696 HE2 0.13 -0.02 -0.20 -0.04 7.38 7.25 1w0pA1 PHE 696 HZ 0.06 -0.03 -0.25 -0.04 7.32 7.06 1w0pA1 LEU 697 H 0.05 0.47 0.40 -0.55 8.37 8.75 1w0pA1 LEU 697 HA 0.19 0.27 1.14 -0.75 4.35 5.19 1w0pA1 LEU 697 HB2 -0.23 -0.10 0.09 -0.04 1.64 1.36 1w0pA1 LEU 697 HB3 0.33 0.13 0.02 -0.04 1.64 2.08 1w0pA1 LEU 697 HG 0.02 -0.11 -0.04 -0.04 1.64 1.47 1w0pA1 LEU 697 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1w0pA1 LEU 697 HD23 0.14 0.02 -0.19 -0.04 0.89 0.83 1w0pA1 LEU 698 H 0.27 0.65 0.39 -0.55 8.37 9.13 1w0pA1 LEU 698 HA 0.17 0.36 1.00 -0.75 4.35 5.12 1w0pA1 LEU 698 HB2 0.12 -0.03 -0.05 -0.04 1.64 1.65 1w0pA1 LEU 698 HB3 -0.00 0.03 -0.09 -0.04 1.64 1.55 1w0pA1 LEU 698 HG 0.17 -0.06 -0.37 -0.04 1.64 1.33 1w0pA1 LEU 698 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.60 1w0pA1 LEU 698 HD23 -0.40 0.04 -0.13 -0.04 0.89 0.37 1w0pA1 PHE 699 H 0.33 0.52 0.28 -0.55 8.34 8.92 1w0pA1 PHE 699 HA -0.00 0.32 0.96 -0.75 4.62 5.14 1w0pA1 PHE 699 HB2 -0.39 -0.05 -0.19 -0.04 3.15 2.48 1w0pA1 PHE 699 HB3 -0.26 -0.07 -0.04 -0.04 3.06 2.66 1w0pA1 PHE 699 HD2 -0.48 -0.06 -0.21 -0.04 7.28 6.48 1w0pA1 PHE 699 HE2 -1.03 -0.01 -0.20 -0.04 7.38 6.09 1w0pA1 PHE 699 HZ -0.92 0.01 -0.15 -0.04 7.32 6.22 1w0pA1 THR 700 H -0.59 0.44 0.29 -0.55 8.28 7.86 1w0pA1 THR 700 HA 0.06 0.43 1.18 -0.75 4.39 5.31 1w0pA1 THR 700 HB -0.06 0.03 -0.07 -0.04 4.32 4.18 1w0pA1 THR 700 HG23 -0.00 -0.01 -0.23 -0.04 1.22 0.93 1w0pA1 ASN 701 H 0.16 0.47 0.28 -0.55 8.53 8.89 1w0pA1 ASN 701 HA -0.17 0.15 0.51 -0.75 4.76 4.51 1w0pA1 ASN 701 HB2 -0.69 0.01 -0.37 -0.04 2.88 1.78 1w0pA1 ASN 701 HB3 -0.13 -0.01 -0.14 -0.04 2.79 2.47 1w0pA1 ASN 701 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.88 1w0pA1 ASN 701 HD22 0.00 0.33 -0.02 -0.04 7.74 8.01 1w0pA1 PRO 702 HA 0.09 0.01 0.32 -0.51 4.44 4.35 1w0pA1 PRO 702 HB2 0.05 -0.01 0.11 -0.04 2.28 2.39 1w0pA1 PRO 702 HB3 0.05 -0.02 0.13 -0.04 2.02 2.14 1w0pA1 PRO 702 HG2 0.03 -0.07 0.11 -0.04 2.03 2.06 1w0pA1 PRO 702 HG3 0.04 0.11 -0.14 -0.04 2.03 2.00 1w0pA1 PRO 702 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 1w0pA1 PRO 702 HD3 -0.04 0.23 0.15 -0.04 3.65 3.94 1w0pA1 GLN 703 H 0.09 0.55 0.38 -0.55 8.47 8.95 1w0pA1 GLN 703 HA 0.28 0.09 0.91 -0.75 4.36 4.89 1w0pA1 GLN 703 HB2 0.05 0.08 0.22 -0.04 2.15 2.46 1w0pA1 GLN 703 HB3 0.10 -0.09 0.19 -0.04 2.02 2.18 1w0pA1 GLN 703 HG2 0.04 0.01 -0.01 -0.04 2.40 2.40 1w0pA1 GLN 703 HG3 0.03 0.04 0.05 -0.04 2.39 2.48 1w0pA1 GLN 703 HE21 -0.16 -0.08 -0.20 -0.04 6.97 6.49 1w0pA1 GLN 703 HE22 -0.37 -0.11 -0.19 -0.04 7.69 6.98 1w0pA1 GLY 704 H 0.06 0.40 0.21 -0.55 8.43 8.56 1w0pA1 GLY 704 HA2 0.04 -0.00 0.28 -0.51 4.01 3.81 1w0pA1 GLY 704 HA3 0.05 0.21 0.63 -0.51 4.01 4.39 1w0pA1 ASN 705 H 0.03 0.16 -0.18 -0.55 8.53 8.00 1w0pA1 ASN 705 HA 0.02 0.02 0.42 -0.75 4.76 4.47 1w0pA1 ASN 705 HB2 0.02 -0.00 -0.34 -0.04 2.88 2.51 1w0pA1 ASN 705 HB3 0.02 -0.04 -0.01 -0.04 2.79 2.72 1w0pA1 ASN 705 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 1w0pA1 ASN 705 HD22 0.01 -0.06 -0.10 -0.04 7.74 7.55 1w0pA1 PRO 706 HA 0.02 0.03 0.26 -0.51 4.44 4.24 1w0pA1 PRO 706 HB2 0.02 0.10 -0.10 -0.04 2.28 2.26 1w0pA1 PRO 706 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 1w0pA1 PRO 706 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1w0pA1 PRO 706 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1w0pA1 PRO 706 HD2 0.02 0.04 0.13 -0.04 3.68 3.83 1w0pA1 PRO 706 HD3 0.01 0.15 0.43 -0.04 3.65 4.20 1w0pA1 ALA 707 H 0.03 0.03 0.04 -0.55 8.40 7.95 1w0pA1 ALA 707 HA 0.06 0.31 0.15 -0.75 4.34 4.10 1w0pA1 ALA 707 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 1w0pA1 GLY 708 H 0.09 0.85 0.17 -0.55 8.43 9.00 1w0pA1 GLY 708 HA2 0.08 0.25 0.15 -0.51 4.01 3.98 1w0pA1 GLY 708 HA3 0.06 -0.03 0.55 -0.51 4.01 4.08 1w0pA1 THR 709 H 0.05 0.33 -0.10 -0.55 8.28 8.00 1w0pA1 THR 709 HA 0.03 0.17 0.87 -0.75 4.39 4.70 1w0pA1 THR 709 HB 0.02 -0.13 0.05 -0.04 4.32 4.22 1w0pA1 THR 709 HG23 0.02 0.03 -0.29 -0.04 1.22 0.94 1w0pA1 ASN 710 H 0.02 0.17 0.10 -0.55 8.53 8.27 1w0pA1 ASN 710 HA 0.02 -0.07 0.63 -0.75 4.76 4.59 1w0pA1 ASN 710 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 1w0pA1 ASN 710 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 1w0pA1 ASN 710 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1w0pA1 ASN 710 HD22 0.01 0.03 -0.06 -0.04 7.74 7.67 1w0pA1 GLY 711 H 0.02 0.22 0.16 -0.55 8.43 8.29 1w0pA1 GLY 711 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 1w0pA1 GLY 711 HA3 0.02 0.09 0.39 -0.51 4.01 4.01 1w0pA1 ARG 712 H 0.02 0.14 0.06 -0.55 8.46 8.13 1w0pA1 ARG 712 HA 0.04 0.23 0.75 -0.75 4.34 4.60 1w0pA1 ARG 712 HB2 0.03 -0.10 0.19 -0.04 1.90 1.99 1w0pA1 ARG 712 HB3 0.05 0.13 0.09 -0.04 1.80 2.02 1w0pA1 ARG 712 HG2 0.04 0.13 0.01 -0.04 1.67 1.82 1w0pA1 ARG 712 HG3 0.03 -0.10 -0.01 -0.04 1.67 1.55 1w0pA1 ARG 712 HD2 0.03 -0.05 0.04 -0.04 3.22 3.21 1w0pA1 ARG 712 HD3 0.08 -0.07 0.08 -0.04 3.22 3.27 1w0pA1 GLN 713 H 0.04 0.46 0.01 -0.55 8.47 8.43 1w0pA1 GLN 713 HA 0.03 0.13 0.79 -0.75 4.36 4.56 1w0pA1 GLN 713 HB2 0.03 -0.07 -0.33 -0.04 2.15 1.73 1w0pA1 GLN 713 HB3 0.02 0.03 -0.17 -0.04 2.02 1.86 1w0pA1 GLN 713 HG2 0.02 -0.16 -0.63 -0.04 2.40 1.60 1w0pA1 GLN 713 HG3 0.02 0.06 -0.20 -0.04 2.39 2.23 1w0pA1 GLN 713 HE21 0.02 -0.07 -0.06 -0.04 6.97 6.82 1w0pA1 GLN 713 HE22 0.02 -0.03 -0.17 -0.04 7.69 7.47 1w0pA1 ASN 714 H 0.03 0.61 0.16 -0.55 8.53 8.78 1w0pA1 ASN 714 HA 0.02 0.22 0.41 -0.75 4.76 4.65 1w0pA1 ASN 714 HB2 0.02 0.08 -0.02 -0.04 2.88 2.91 1w0pA1 ASN 714 HB3 -0.01 0.08 0.13 -0.04 2.79 2.96 1w0pA1 ASN 714 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 1w0pA1 ASN 714 HD22 0.01 0.10 -0.03 -0.04 7.74 7.77 1w0pA1 LEU 715 H 0.04 0.08 -0.02 -0.55 8.37 7.92 1w0pA1 LEU 715 HA 0.06 0.07 0.25 -0.75 4.35 3.97 1w0pA1 LEU 715 HB2 0.05 0.00 -0.05 -0.04 1.64 1.60 1w0pA1 LEU 715 HB3 0.04 -0.09 -0.04 -0.04 1.64 1.51 1w0pA1 LEU 715 HG 0.03 0.16 -0.18 -0.04 1.64 1.61 1w0pA1 LEU 715 HD13 0.01 -0.01 -0.32 -0.04 0.93 0.57 1w0pA1 LEU 715 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 1w0pA1 GLY 716 H 0.12 0.69 0.37 -0.55 8.43 9.06 1w0pA1 GLY 716 HA2 -0.18 0.15 1.00 -0.51 4.01 4.46 1w0pA1 GLY 716 HA3 -0.45 0.06 0.28 -0.51 4.01 3.39 1w0pA1 LEU 717 H -0.32 0.42 0.26 -0.55 8.37 8.19 1w0pA1 LEU 717 HA 0.11 0.30 1.05 -0.75 4.35 5.05 1w0pA1 LEU 717 HB2 -0.03 -0.03 -0.10 -0.04 1.64 1.45 1w0pA1 LEU 717 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 1w0pA1 LEU 717 HG -0.34 0.04 -0.35 -0.04 1.64 0.94 1w0pA1 LEU 717 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.70 1w0pA1 LEU 717 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 1w0pA1 TRP 718 H 0.58 0.65 0.33 -0.55 7.97 8.98 1w0pA1 TRP 718 HA 0.39 0.40 0.88 -0.75 4.62 5.53 1w0pA1 TRP 718 HB2 0.26 -0.03 -0.02 -0.04 3.23 3.39 1w0pA1 TRP 718 HB3 0.55 -0.05 -0.12 -0.04 3.23 3.57 1w0pA1 TRP 718 HD1 0.30 -0.03 -0.39 -0.04 7.22 7.06 1w0pA1 TRP 718 HE1 0.16 0.24 -0.22 -0.04 10.20 10.34 1w0pA1 TRP 718 HE3 0.16 0.16 -0.25 -0.04 7.59 7.62 1w0pA1 TRP 718 HZ2 0.08 0.14 -0.46 -0.04 7.44 7.16 1w0pA1 TRP 718 HZ3 -0.03 0.06 -0.06 -0.04 7.13 7.05 1w0pA1 TRP 718 HH2 0.02 0.10 -0.24 -0.04 7.19 7.03 1w0pA1 PHE 719 H 0.75 0.38 0.27 -0.55 8.34 9.19 1w0pA1 PHE 719 HA 0.23 0.40 1.11 -0.75 4.62 5.61 1w0pA1 PHE 719 HB2 -0.14 -0.04 0.09 -0.04 3.15 3.02 1w0pA1 PHE 719 HB3 -0.86 -0.05 -0.00 -0.04 3.06 2.10 1w0pA1 PHE 719 HD2 -0.21 0.02 -0.12 -0.04 7.28 6.93 1w0pA1 PHE 719 HE2 -0.04 0.03 -0.15 -0.04 7.38 7.19 1w0pA1 PHE 719 HZ -0.02 -0.05 -0.21 -0.04 7.32 7.00 1w0pA1 SER 720 H -0.29 0.51 0.30 -0.55 8.46 8.44 1w0pA1 SER 720 HA -0.54 0.27 1.10 -0.75 4.49 4.57 1w0pA1 SER 720 HB2 -2.95 0.18 -0.07 -0.04 3.95 1.07 1w0pA1 SER 720 HB3 -1.11 -0.07 0.16 -0.04 3.93 2.86 1w0pA1 PHE 721 H -0.13 0.27 0.13 -0.55 8.34 8.05 1w0pA1 PHE 721 HA 0.01 0.21 0.94 -0.75 4.62 5.02 1w0pA1 PHE 721 HB2 -0.07 0.03 0.07 -0.04 3.15 3.13 1w0pA1 PHE 721 HB3 -0.05 0.05 0.20 -0.04 3.06 3.22 1w0pA1 PHE 721 HD2 -0.06 0.03 -0.02 -0.04 7.28 7.20 1w0pA1 PHE 721 HE2 -0.62 0.03 -0.07 -0.04 7.38 6.68 1w0pA1 PHE 721 HZ -0.60 0.06 -0.04 -0.04 7.32 6.70 1w0pA1 ASP 722 H -0.15 0.02 -0.12 -0.55 8.40 7.60 1w0pA1 ASP 722 HA 0.00 0.31 0.93 -0.75 4.63 5.12 1w0pA1 ASP 722 HB2 -0.03 0.06 0.19 -0.04 2.71 2.90 1w0pA1 ASP 722 HB3 -0.00 0.10 -0.06 -0.04 2.70 2.70 1w0pA1 GLU 723 H -0.05 0.19 -0.13 -0.55 8.60 8.07 1w0pA1 GLU 723 HA 0.00 0.04 0.27 -0.75 4.29 3.84 1w0pA1 GLU 723 HB2 0.02 -0.00 -0.47 -0.04 2.09 1.60 1w0pA1 GLU 723 HB3 0.01 0.11 0.20 -0.04 1.99 2.27 1w0pA1 GLU 723 HG2 0.05 -0.00 0.03 -0.04 2.34 2.37 1w0pA1 GLU 723 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 1w0pA1 GLY 724 H -0.35 -0.04 -0.20 -0.55 8.43 7.28 1w0pA1 GLY 724 HA2 -0.45 0.05 0.15 -0.51 4.01 3.24 1w0pA1 GLY 724 HA3 0.00 0.17 0.43 -0.51 4.01 4.10 1w0pA1 VAL 725 H -0.15 0.11 -0.37 -0.55 8.24 7.28 1w0pA1 VAL 725 HA -0.03 0.14 0.49 -0.75 4.13 3.98 1w0pA1 VAL 725 HB -0.06 -0.09 0.09 -0.04 2.12 2.01 1w0pA1 VAL 725 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1w0pA1 VAL 725 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 1w0pA1 THR 726 H -0.22 -0.04 0.01 -0.55 8.28 7.48 1w0pA1 THR 726 HA -0.00 0.31 0.79 -0.75 4.39 4.73 1w0pA1 THR 726 HB 0.02 0.09 0.08 -0.04 4.32 4.47 1w0pA1 THR 726 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 1w0pA1 TRP 727 H 0.20 0.36 0.20 -0.55 7.97 8.17 1w0pA1 TRP 727 HA 0.08 0.21 1.01 -0.75 4.62 5.16 1w0pA1 TRP 727 HB2 -0.06 0.23 -0.00 -0.04 3.23 3.35 1w0pA1 TRP 727 HB3 0.29 0.00 -0.12 -0.04 3.23 3.36 1w0pA1 TRP 727 HD1 -0.46 0.04 -0.40 -0.04 7.22 6.36 1w0pA1 TRP 727 HE1 -0.30 0.12 -0.27 -0.04 10.20 9.71 1w0pA1 TRP 727 HE3 0.31 -0.01 -0.64 -0.04 7.59 7.21 1w0pA1 TRP 727 HZ2 0.07 0.02 -0.19 -0.04 7.44 7.30 1w0pA1 TRP 727 HZ3 0.23 0.06 -0.58 -0.04 7.13 6.79 1w0pA1 TRP 727 HH2 0.19 -0.00 -0.27 -0.04 7.19 7.06 1w0pA1 LYS 728 H 0.37 0.62 0.36 -0.55 8.42 9.22 1w0pA1 LYS 728 HA 0.22 0.06 0.85 -0.75 4.32 4.69 1w0pA1 LYS 728 HB2 0.24 -0.04 0.20 -0.04 1.87 2.24 1w0pA1 LYS 728 HB3 0.13 0.07 0.05 -0.04 1.79 2.00 1w0pA1 LYS 728 HG2 0.27 -0.07 -0.03 -0.04 1.46 1.58 1w0pA1 LYS 728 HG3 0.28 -0.01 -0.02 -0.04 1.46 1.67 1w0pA1 LYS 728 HD2 0.10 0.04 -0.02 -0.04 1.69 1.77 1w0pA1 LYS 728 HD3 0.15 0.10 -0.20 -0.04 1.68 1.68 1w0pA1 LYS 728 HE2 0.13 -0.10 -0.15 -0.04 2.99 2.83 1w0pA1 LYS 728 HE3 0.10 -0.01 -0.07 -0.04 2.99 2.97 1w0pA1 GLY 729 H 0.18 0.05 0.19 -0.55 8.43 8.31 1w0pA1 GLY 729 HA2 0.20 0.04 0.34 -0.51 4.01 4.09 1w0pA1 GLY 729 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 1w0pA1 PRO 730 HA -0.63 0.43 0.68 -0.51 4.44 4.41 1w0pA1 PRO 730 HB2 -1.03 -0.08 -0.14 -0.04 2.28 1.00 1w0pA1 PRO 730 HB3 -3.35 0.01 -0.15 -0.04 2.02 -1.52 1w0pA1 PRO 730 HG2 -0.30 -0.05 0.00 -0.04 2.03 1.64 1w0pA1 PRO 730 HG3 -0.27 0.14 -0.03 -0.04 2.03 1.83 1w0pA1 PRO 730 HD2 -0.04 -0.03 0.11 -0.04 3.68 3.68 1w0pA1 PRO 730 HD3 0.14 0.31 0.10 -0.04 3.65 4.16 1w0pA1 ILE 731 H -0.20 0.49 0.36 -0.55 8.25 8.35 1w0pA1 ILE 731 HA -0.10 0.13 0.75 -0.75 4.18 4.21 1w0pA1 ILE 731 HB 0.06 -0.07 0.13 -0.04 1.89 1.97 1w0pA1 ILE 731 HG12 -0.03 0.05 -0.09 -0.04 1.49 1.38 1w0pA1 ILE 731 HG13 0.05 0.10 -0.09 -0.04 1.21 1.24 1w0pA1 ILE 731 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.72 1w0pA1 ILE 731 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.76 1w0pA1 GLN 732 H -0.11 0.15 0.07 -0.55 8.47 8.04 1w0pA1 GLN 732 HA -0.12 0.11 0.61 -0.75 4.36 4.21 1w0pA1 GLN 732 HB2 -0.09 -0.03 0.07 -0.04 2.15 2.06 1w0pA1 GLN 732 HB3 -0.08 0.05 0.08 -0.04 2.02 2.03 1w0pA1 GLN 732 HG2 -0.05 0.00 -0.28 -0.04 2.40 2.03 1w0pA1 GLN 732 HG3 -0.05 0.06 -0.05 -0.04 2.39 2.31 1w0pA1 GLN 732 HE21 -0.03 -0.21 -0.01 -0.04 6.97 6.68 1w0pA1 GLN 732 HE22 -0.03 0.37 -0.11 -0.04 7.69 7.88 1w0pA1 LEU 733 H -0.05 0.63 0.32 -0.55 8.37 8.72 1w0pA1 LEU 733 HA -0.03 0.18 0.83 -0.75 4.35 4.59 1w0pA1 LEU 733 HB2 0.01 -0.01 -0.12 -0.04 1.64 1.48 1w0pA1 LEU 733 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.52 1w0pA1 LEU 733 HG -0.03 0.09 -0.20 -0.04 1.64 1.45 1w0pA1 LEU 733 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.65 1w0pA1 LEU 733 HD23 -0.01 -0.00 -0.25 -0.04 0.89 0.59 1w0pA1 VAL 734 H -0.00 0.29 0.09 -0.55 8.24 8.07 1w0pA1 VAL 734 HA 0.07 0.31 0.87 -0.75 4.13 4.62 1w0pA1 VAL 734 HB 0.06 -0.31 0.03 -0.04 2.12 1.86 1w0pA1 VAL 734 HG13 0.15 0.02 -0.29 -0.04 0.97 0.81 1w0pA1 VAL 734 HG23 0.14 0.02 -0.28 -0.04 0.95 0.79 1w0pA1 ASN 735 H -0.08 0.39 0.02 -0.55 8.53 8.32 1w0pA1 ASN 735 HA -0.03 0.10 0.87 -0.75 4.76 4.94 1w0pA1 ASN 735 HB2 -0.06 0.02 -0.30 -0.04 2.88 2.49 1w0pA1 ASN 735 HB3 -0.10 0.19 0.20 -0.04 2.79 3.04 1w0pA1 ASN 735 HD21 -0.01 -0.02 -0.14 -0.04 7.03 6.81 1w0pA1 ASN 735 HD22 -0.04 0.09 0.01 -0.04 7.74 7.77 1w0pA1 GLY 736 H -0.00 0.19 0.06 -0.55 8.43 8.13 1w0pA1 GLY 736 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1w0pA1 GLY 736 HA3 -0.02 0.19 0.71 -0.51 4.01 4.38 1w0pA1 ALA 737 H 0.04 0.09 0.10 -0.55 8.40 8.08 1w0pA1 ALA 737 HA 0.04 0.16 0.48 -0.75 4.34 4.26 1w0pA1 ALA 737 HB3 0.05 -0.02 -0.07 -0.04 1.41 1.33 1w0pA1 SER 738 H 0.05 0.64 0.04 -0.55 8.46 8.64 1w0pA1 SER 738 HA 0.07 0.32 0.64 -0.75 4.49 4.76 1w0pA1 SER 738 HB2 0.05 -0.12 -0.35 -0.04 3.95 3.48 1w0pA1 SER 738 HB3 0.05 0.08 -0.17 -0.04 3.93 3.85 1w0pA1 ALA 739 H 0.06 0.56 0.09 -0.55 8.40 8.56 1w0pA1 ALA 739 HA 0.09 0.17 0.96 -0.75 4.34 4.80 1w0pA1 ALA 739 HB3 0.07 -0.02 0.15 -0.04 1.41 1.58 1w0pA1 TYR 740 H 0.27 0.00 0.22 -0.55 8.29 8.23 1w0pA1 TYR 740 HA -0.04 0.25 0.53 -0.75 4.56 4.55 1w0pA1 TYR 740 HB2 -0.02 -0.13 0.21 -0.04 3.06 3.08 1w0pA1 TYR 740 HB3 -0.02 0.16 0.06 -0.04 2.98 3.14 1w0pA1 TYR 740 HD2 -0.03 -0.01 0.08 -0.04 7.15 7.16 1w0pA1 TYR 740 HE2 -0.03 0.04 0.09 -0.04 6.85 6.90 1w0pA1 SER 741 H -0.02 0.34 0.15 -0.55 8.46 8.38 1w0pA1 SER 741 HA 0.05 0.20 0.78 -0.75 4.49 4.77 1w0pA1 SER 741 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 1w0pA1 SER 741 HB3 0.01 0.02 -0.30 -0.04 3.93 3.62 1w0pA1 ASP 742 H 0.06 0.55 0.27 -0.55 8.40 8.73 1w0pA1 ASP 742 HA 0.06 0.11 0.67 -0.75 4.63 4.72 1w0pA1 ASP 742 HB2 0.11 0.21 -0.21 -0.04 2.71 2.78 1w0pA1 ASP 742 HB3 0.16 -0.12 -0.06 -0.04 2.70 2.64 1w0pA1 ILE 743 H 0.18 0.23 0.16 -0.55 8.25 8.27 1w0pA1 ILE 743 HA 0.14 0.38 1.06 -0.75 4.18 5.00 1w0pA1 ILE 743 HB 0.06 -0.00 -0.22 -0.04 1.89 1.68 1w0pA1 ILE 743 HG12 0.11 -0.05 -0.33 -0.04 1.49 1.18 1w0pA1 ILE 743 HG13 0.09 0.12 -0.17 -0.04 1.21 1.21 1w0pA1 ILE 743 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.69 1w0pA1 ILE 743 HD13 0.02 -0.02 -0.25 -0.04 0.88 0.59 1w0pA1 TYR 744 H 0.19 0.58 0.27 -0.55 8.29 8.79 1w0pA1 TYR 744 HA 0.03 0.10 0.72 -0.75 4.56 4.66 1w0pA1 TYR 744 HB2 -0.04 0.12 -0.34 -0.04 3.06 2.76 1w0pA1 TYR 744 HB3 0.00 -0.07 -0.18 -0.04 2.98 2.70 1w0pA1 TYR 744 HD2 -0.53 0.18 0.05 -0.04 7.15 6.80 1w0pA1 TYR 744 HE2 -0.21 0.13 0.20 -0.04 6.85 6.92 1w0pA1 GLN 745 H -0.39 0.18 0.18 -0.55 8.47 7.90 1w0pA1 GLN 745 HA 0.17 0.02 0.69 -0.75 4.36 4.48 1w0pA1 GLN 745 HB2 -0.07 0.06 0.18 -0.04 2.15 2.27 1w0pA1 GLN 745 HB3 -0.21 -0.01 0.18 -0.04 2.02 1.95 1w0pA1 GLN 745 HG2 -0.16 -0.05 -0.34 -0.04 2.40 1.80 1w0pA1 GLN 745 HG3 -0.12 0.13 0.07 -0.04 2.39 2.43 1w0pA1 GLN 745 HE21 -1.01 0.51 0.04 -0.04 6.97 6.48 1w0pA1 GLN 745 HE22 -0.74 0.37 -0.11 -0.04 7.69 7.17 1w0pA1 LEU 746 H 0.13 0.50 0.46 -0.55 8.37 8.92 1w0pA1 LEU 746 HA 0.06 0.11 0.58 -0.75 4.35 4.35 1w0pA1 LEU 746 HB2 0.08 -0.02 -0.13 -0.04 1.64 1.53 1w0pA1 LEU 746 HB3 0.07 -0.04 -0.12 -0.04 1.64 1.52 1w0pA1 LEU 746 HG -0.00 -0.07 -0.22 -0.04 1.64 1.31 1w0pA1 LEU 746 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1w0pA1 LEU 746 HD23 0.01 0.02 -0.13 -0.04 0.89 0.76 1w0pA1 ASP 747 H 0.05 0.46 0.29 -0.55 8.40 8.65 1w0pA1 ASP 747 HA -0.05 0.21 0.46 -0.75 4.63 4.49 1w0pA1 ASP 747 HB2 -0.02 -0.10 0.18 -0.04 2.71 2.73 1w0pA1 ASP 747 HB3 -0.02 0.19 -0.03 -0.04 2.70 2.81 1w0pA1 SER 748 H -0.04 0.19 0.13 -0.55 8.46 8.20 1w0pA1 SER 748 HA -0.19 0.27 0.35 -0.75 4.49 4.16 1w0pA1 SER 748 HB2 -0.02 -0.12 0.15 -0.04 3.95 3.92 1w0pA1 SER 748 HB3 -0.05 0.08 0.12 -0.04 3.93 4.04 1w0pA1 GLU 749 H 0.09 -0.04 -0.42 -0.55 8.60 7.68 1w0pA1 GLU 749 HA 0.31 0.23 1.03 -0.75 4.29 5.10 1w0pA1 GLU 749 HB2 0.06 0.04 -0.08 -0.04 2.09 2.07 1w0pA1 GLU 749 HB3 0.07 -0.03 0.05 -0.04 1.99 2.03 1w0pA1 GLU 749 HG2 0.08 0.07 -0.24 -0.04 2.34 2.21 1w0pA1 GLU 749 HG3 0.05 -0.10 -0.24 -0.04 2.34 2.01 1w0pA1 ASN 750 H 0.19 0.07 -0.02 -0.55 8.53 8.22 1w0pA1 ASN 750 HA 0.12 0.21 1.23 -0.75 4.76 5.57 1w0pA1 ASN 750 HB2 0.07 -0.08 -0.09 -0.04 2.88 2.74 1w0pA1 ASN 750 HB3 0.07 0.15 -0.12 -0.04 2.79 2.84 1w0pA1 ASN 750 HD21 0.02 0.06 -0.24 -0.04 7.03 6.83 1w0pA1 ASN 750 HD22 0.05 -0.14 -0.20 -0.04 7.74 7.40 1w0pA1 ALA 751 H 0.09 0.63 0.35 -0.55 8.40 8.93 1w0pA1 ALA 751 HA 0.19 0.02 1.02 -0.75 4.34 4.82 1w0pA1 ALA 751 HB3 0.11 0.01 -0.09 -0.04 1.41 1.40 1w0pA1 ILE 752 H 0.14 0.69 0.31 -0.55 8.25 8.84 1w0pA1 ILE 752 HA 0.09 0.31 1.16 -0.75 4.18 4.98 1w0pA1 ILE 752 HB 0.10 -0.04 -0.08 -0.04 1.89 1.82 1w0pA1 ILE 752 HG12 0.14 -0.01 -0.24 -0.04 1.49 1.35 1w0pA1 ILE 752 HG13 0.11 0.14 0.04 -0.04 1.21 1.46 1w0pA1 ILE 752 HG23 0.15 0.02 -0.15 -0.04 0.93 0.90 1w0pA1 ILE 752 HD13 0.22 0.01 -0.15 -0.04 0.88 0.92 1w0pA1 VAL 753 H 0.07 0.70 0.38 -0.55 8.24 8.84 1w0pA1 VAL 753 HA 0.08 0.33 1.12 -0.75 4.13 4.91 1w0pA1 VAL 753 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 1w0pA1 VAL 753 HG13 0.03 0.01 -0.30 -0.04 0.97 0.67 1w0pA1 VAL 753 HG23 0.04 -0.02 -0.30 -0.04 0.95 0.63 1w0pA1 ILE 754 H 0.07 0.60 0.29 -0.55 8.25 8.66 1w0pA1 ILE 754 HA -0.01 0.39 0.94 -0.75 4.18 4.75 1w0pA1 ILE 754 HB 0.02 -0.03 -0.14 -0.04 1.89 1.70 1w0pA1 ILE 754 HG12 0.05 -0.04 -0.27 -0.04 1.49 1.19 1w0pA1 ILE 754 HG13 -0.05 0.08 -0.16 -0.04 1.21 1.04 1w0pA1 ILE 754 HG23 0.09 0.02 -0.16 -0.04 0.93 0.84 1w0pA1 ILE 754 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 1w0pA1 VAL 755 H -0.01 0.54 0.24 -0.55 8.24 8.46 1w0pA1 VAL 755 HA 0.04 0.24 0.94 -0.75 4.13 4.60 1w0pA1 VAL 755 HB 0.04 0.06 -0.13 -0.04 2.12 2.05 1w0pA1 VAL 755 HG13 0.03 -0.04 -0.39 -0.04 0.97 0.52 1w0pA1 VAL 755 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1w0pA1 GLU 756 H 0.06 0.69 0.20 -0.55 8.60 8.99 1w0pA1 GLU 756 HA 0.01 0.18 0.33 -0.75 4.29 4.06 1w0pA1 GLU 756 HB2 0.03 -0.21 0.21 -0.04 2.09 2.08 1w0pA1 GLU 756 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.94 1w0pA1 GLU 756 HG2 -0.02 0.12 0.01 -0.04 2.34 2.41 1w0pA1 GLU 756 HG3 0.05 0.14 0.08 -0.04 2.34 2.56 1w0pA1 THR 757 H 0.02 0.62 -0.12 -0.55 8.28 8.25 1w0pA1 THR 757 HA 0.07 0.24 0.64 -0.75 4.39 4.59 1w0pA1 THR 757 HB 0.19 -0.10 0.14 -0.04 4.32 4.52 1w0pA1 THR 757 HG23 0.10 0.07 -0.26 -0.04 1.22 1.10 1w0pA1 ASP 758 H 0.12 0.21 0.12 -0.55 8.40 8.30 1w0pA1 ASP 758 HA 0.05 -0.00 0.49 -0.75 4.63 4.41 1w0pA1 ASP 758 HB2 0.05 0.02 0.04 -0.04 2.71 2.79 1w0pA1 ASP 758 HB3 0.08 0.02 0.15 -0.04 2.70 2.92 1w0pA1 ASN 759 H 0.02 0.15 0.24 -0.55 8.53 8.39 1w0pA1 ASN 759 HA -0.00 0.04 0.35 -0.75 4.76 4.40 1w0pA1 ASN 759 HB2 0.01 0.13 -0.11 -0.04 2.88 2.87 1w0pA1 ASN 759 HB3 -0.00 0.02 0.21 -0.04 2.79 2.98 1w0pA1 ASN 759 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 1w0pA1 ASN 759 HD22 0.02 0.03 -0.15 -0.04 7.74 7.60 1w0pA1 SER 760 H 0.00 0.40 -0.36 -0.55 8.46 7.95 1w0pA1 SER 760 HA -0.02 0.01 0.14 -0.75 4.49 3.87 1w0pA1 SER 760 HB2 -0.04 0.20 0.04 -0.04 3.95 4.11 1w0pA1 SER 760 HB3 -0.06 0.06 0.16 -0.04 3.93 4.05 1w0pA1 ASN 761 H 0.00 0.56 -0.58 -0.55 8.53 7.97 1w0pA1 ASN 761 HA -0.01 -0.03 0.46 -0.75 4.76 4.43 1w0pA1 ASN 761 HB2 0.01 -0.03 0.10 -0.04 2.88 2.91 1w0pA1 ASN 761 HB3 -0.03 0.04 -0.03 -0.04 2.79 2.73 1w0pA1 ASN 761 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 1w0pA1 ASN 761 HD22 0.02 -0.04 0.03 -0.04 7.74 7.72 1w0pA1 MET 762 H 0.01 0.55 0.32 -0.55 8.47 8.80 1w0pA1 MET 762 HA -0.02 0.32 0.75 -0.75 4.52 4.83 1w0pA1 MET 762 HB2 0.12 -0.09 0.11 -0.04 2.15 2.24 1w0pA1 MET 762 HB3 0.05 -0.01 -0.13 -0.04 2.03 1.89 1w0pA1 MET 762 HG2 0.03 -0.05 -0.26 -0.04 2.63 2.31 1w0pA1 MET 762 HG3 0.01 0.27 -0.15 -0.04 2.56 2.65 1w0pA1 MET 762 HE3 -0.02 0.06 -0.48 -0.04 2.10 1.61 1w0pA1 ARG 763 H -0.07 0.62 0.33 -0.55 8.46 8.79 1w0pA1 ARG 763 HA -0.18 0.27 0.97 -0.75 4.34 4.64 1w0pA1 ARG 763 HB2 -0.21 -0.03 -0.04 -0.04 1.90 1.57 1w0pA1 ARG 763 HB3 -0.30 0.00 -0.19 -0.04 1.80 1.27 1w0pA1 ARG 763 HG2 -0.25 0.03 -0.35 -0.04 1.67 1.06 1w0pA1 ARG 763 HG3 -0.16 -0.06 -0.40 -0.04 1.67 1.01 1w0pA1 ARG 763 HD2 -0.53 -0.05 -0.07 -0.04 3.22 2.54 1w0pA1 ARG 763 HD3 -1.17 0.19 0.01 -0.04 3.22 2.22 1w0pA1 ILE 764 H -0.13 0.53 0.13 -0.55 8.25 8.23 1w0pA1 ILE 764 HA -0.02 0.34 1.03 -0.75 4.18 4.77 1w0pA1 ILE 764 HB 0.02 0.02 0.09 -0.04 1.89 1.99 1w0pA1 ILE 764 HG12 -0.28 -0.06 -0.21 -0.04 1.49 0.90 1w0pA1 ILE 764 HG13 -0.08 0.02 -0.13 -0.04 1.21 0.97 1w0pA1 ILE 764 HG23 0.17 0.01 -0.21 -0.04 0.93 0.85 1w0pA1 ILE 764 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.60 1w0pA1 LEU 765 H 0.03 0.67 0.38 -0.55 8.37 8.90 1w0pA1 LEU 765 HA 0.03 0.09 0.86 -0.75 4.35 4.57 1w0pA1 LEU 765 HB2 0.04 -0.09 0.06 -0.04 1.64 1.61 1w0pA1 LEU 765 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 1w0pA1 LEU 765 HG 0.01 -0.01 -0.33 -0.04 1.64 1.28 1w0pA1 LEU 765 HD13 0.05 0.00 -0.18 -0.04 0.93 0.76 1w0pA1 LEU 765 HD23 0.05 0.04 -0.09 -0.04 0.89 0.85 1w0pA1 ARG 766 H 0.03 0.26 0.03 -0.55 8.46 8.23 1w0pA1 ARG 766 HA 0.05 0.21 0.98 -0.75 4.34 4.83 1w0pA1 ARG 766 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 1w0pA1 ARG 766 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 1w0pA1 ARG 766 HG2 0.07 0.02 -0.24 -0.04 1.67 1.47 1w0pA1 ARG 766 HG3 0.05 0.01 -0.26 -0.04 1.67 1.43 1w0pA1 ARG 766 HD2 0.01 0.10 -0.08 -0.04 3.22 3.21 1w0pA1 ARG 766 HD3 0.02 0.05 -0.30 -0.04 3.22 2.95 1w0pA1 MET 767 H 0.04 0.58 0.17 -0.55 8.47 8.72 1w0pA1 MET 767 HA 0.01 0.29 0.85 -0.75 4.52 4.92 1w0pA1 MET 767 HB2 0.01 -0.09 -0.01 -0.04 2.15 2.02 1w0pA1 MET 767 HB3 0.01 0.03 -0.15 -0.04 2.03 1.88 1w0pA1 MET 767 HG2 0.03 -0.01 -0.24 -0.04 2.63 2.36 1w0pA1 MET 767 HG3 0.01 0.02 -0.17 -0.04 2.56 2.39 1w0pA1 MET 767 HE3 -0.00 0.02 -0.09 -0.04 2.10 1.98 1w0pA1 PRO 768 HA 0.00 0.20 0.57 -0.51 4.44 4.70 1w0pA1 PRO 768 HB2 -0.12 -0.08 0.12 -0.04 2.28 2.15 1w0pA1 PRO 768 HB3 -0.05 0.07 0.04 -0.04 2.02 2.03 1w0pA1 PRO 768 HG2 -0.08 -0.06 0.11 -0.04 2.03 1.96 1w0pA1 PRO 768 HG3 -0.08 0.09 0.04 -0.04 2.03 2.04 1w0pA1 PRO 768 HD2 -0.02 0.15 0.14 -0.04 3.68 3.90 1w0pA1 PRO 768 HD3 -0.01 0.28 0.18 -0.04 3.65 4.06 1w0pA1 ILE 769 H -0.03 0.39 0.26 -0.55 8.25 8.31 1w0pA1 ILE 769 HA 0.02 0.06 0.26 -0.75 4.18 3.76 1w0pA1 ILE 769 HB -0.71 0.03 -0.11 -0.04 1.89 1.05 1w0pA1 ILE 769 HG12 -0.11 0.08 0.01 -0.04 1.49 1.42 1w0pA1 ILE 769 HG13 -0.44 0.00 -0.17 -0.04 1.21 0.56 1w0pA1 ILE 769 HG23 -0.28 0.01 -0.27 -0.04 0.93 0.34 1w0pA1 ILE 769 HD13 -0.09 0.00 -0.17 -0.04 0.88 0.58 1w0pA1 THR 770 H 0.04 0.32 -0.08 -0.55 8.28 8.00 1w0pA1 THR 770 HA 0.14 0.07 0.36 -0.75 4.39 4.21 1w0pA1 THR 770 HB 0.10 0.03 0.08 -0.04 4.32 4.50 1w0pA1 THR 770 HG23 0.29 -0.01 0.07 -0.04 1.22 1.54 1w0pA1 LEU 771 H -0.07 0.25 -0.53 -0.55 8.37 7.47 1w0pA1 LEU 771 HA -0.12 0.19 0.69 -0.75 4.35 4.36 1w0pA1 LEU 771 HB2 -0.35 0.14 0.07 -0.04 1.64 1.46 1w0pA1 LEU 771 HB3 -1.31 -0.01 -0.08 -0.04 1.64 0.19 1w0pA1 LEU 771 HG -0.20 -0.08 -0.10 -0.04 1.64 1.22 1w0pA1 LEU 771 HD13 -0.48 0.00 -0.10 -0.04 0.93 0.31 1w0pA1 LEU 771 HD23 -0.26 0.01 -0.19 -0.04 0.89 0.40 1w0pA1 LEU 772 H -0.03 0.53 0.08 -0.55 8.37 8.40 1w0pA1 LEU 772 HA 0.04 0.06 0.33 -0.75 4.35 4.02 1w0pA1 LEU 772 HB2 0.15 0.01 0.02 -0.04 1.64 1.77 1w0pA1 LEU 772 HB3 0.13 0.03 -0.07 -0.04 1.64 1.68 1w0pA1 LEU 772 HG -0.01 0.10 -0.05 -0.04 1.64 1.64 1w0pA1 LEU 772 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1w0pA1 LEU 772 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1w0pA1 LYS 773 H 0.00 0.48 -0.31 -0.55 8.42 8.04 1w0pA1 LYS 773 HA -0.58 0.04 0.30 -0.75 4.32 3.32 1w0pA1 LYS 773 HB2 -0.07 0.04 0.02 -0.04 1.87 1.81 1w0pA1 LYS 773 HB3 -0.05 0.08 -0.06 -0.04 1.79 1.72 1w0pA1 LYS 773 HG2 -0.24 -0.01 -0.18 -0.04 1.46 1.00 1w0pA1 LYS 773 HG3 -0.21 -0.04 -0.00 -0.04 1.46 1.16 1w0pA1 LYS 773 HD2 -0.19 -0.03 -0.09 -0.04 1.69 1.34 1w0pA1 LYS 773 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.59 1w0pA1 LYS 773 HE2 -0.34 0.01 -0.06 -0.04 2.99 2.56 1w0pA1 LYS 773 HE3 -0.65 -0.03 -0.05 -0.04 2.99 2.22 1w0pA1 GLN 774 H -0.00 0.43 -0.62 -0.55 8.47 7.73 1w0pA1 GLN 774 HA -0.07 0.04 0.53 -0.75 4.36 4.11 1w0pA1 GLN 774 HB2 0.16 0.17 0.07 -0.04 2.15 2.51 1w0pA1 GLN 774 HB3 0.04 -0.05 0.12 -0.04 2.02 2.09 1w0pA1 GLN 774 HG2 0.00 -0.06 0.02 -0.04 2.40 2.33 1w0pA1 GLN 774 HG3 0.04 0.07 0.01 -0.04 2.39 2.46 1w0pA1 GLN 774 HE21 0.15 0.45 0.26 -0.04 6.97 7.79 1w0pA1 GLN 774 HE22 0.07 0.31 0.27 -0.04 7.69 8.31 1w0pA1 LYS 775 H -0.05 0.56 -0.31 -0.55 8.42 8.07 1w0pA1 LYS 775 HA -0.03 0.10 0.55 -0.75 4.32 4.19 1w0pA1 LYS 775 HB2 -0.03 0.18 0.06 -0.04 1.87 2.04 1w0pA1 LYS 775 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.76 1w0pA1 LYS 775 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1w0pA1 LYS 775 HG3 0.10 -0.00 -0.07 -0.04 1.46 1.45 1w0pA1 LYS 775 HD2 0.08 -0.07 -0.05 -0.04 1.69 1.61 1w0pA1 LYS 775 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1w0pA1 LYS 775 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1w0pA1 LYS 775 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 1w0pA1 LEU 776 H -0.14 0.19 -0.41 -0.55 8.37 7.46 1w0pA1 LEU 776 HA -0.08 0.11 0.44 -0.75 4.35 4.06 1w0pA1 LEU 776 HB2 -0.18 0.02 0.12 -0.04 1.64 1.56 1w0pA1 LEU 776 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.39 1w0pA1 LEU 776 HG -0.40 0.02 -0.02 -0.04 1.64 1.20 1w0pA1 LEU 776 HD13 -0.56 -0.02 0.02 -0.04 0.93 0.32 1w0pA1 LEU 776 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 1w0pA1 THR 777 H -0.11 0.11 -0.14 -0.55 8.28 7.59 1w0pA1 THR 777 HA -0.05 0.26 0.63 -0.75 4.39 4.47 1w0pA1 THR 777 HB -0.10 -0.01 0.01 -0.04 4.32 4.17 1w0pA1 THR 777 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.14