============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. TYR 3 0.840 95.101 34.896 17.694 -99.200 -91.000 HIS 7 0.900 99.815 33.830 15.896 -99.200 -91.000 PHE 17 1.000 99.818 25.117 17.257 -99.200 -91.000 PHE 18 1.000 101.942 24.198 13.277 -99.200 -91.000 PHE 25 1.000 93.198 18.193 15.285 -99.200 -91.000 TRP 28 1.040 100.570 10.590 11.750 -99.200 -91.000 TRP6 28 1.020 101.920 11.845 10.271 -99.200 -91.000 PHE 32 1.000 105.181 13.389 13.515 -99.200 -91.000 PHE 36 1.000 110.421 23.447 12.805 -99.200 -91.000 PHE 47 1.000 108.896 31.356 4.082 -99.200 -91.000 TRP 52 1.040 106.215 21.908 8.195 -99.200 -91.000 TRP6 52 1.020 105.849 22.756 10.378 -99.200 -91.000 PHE 53 1.000 103.628 17.135 10.402 -99.200 -91.000 TYR 62 0.840 93.369 4.418 7.761 -99.200 -91.000 HIS 68 0.900 86.586 10.156 9.881 -99.200 -91.000 PHE 80 1.000 74.834 15.526 -6.664 -99.200 -91.000 TYR 89 0.840 73.431 10.559 -4.926 -99.200 -91.000 TYR 93 0.840 82.748 9.701 6.492 -99.200 -91.000 TYR 109 0.840 94.317 -4.909 -10.131 -99.200 -91.000 TYR 122 0.840 86.983 19.406 -18.562 -99.200 -91.000 HIS 143 0.900 93.734 15.441 -5.969 -99.200 -91.000 PHE 147 1.000 87.305 26.241 -11.513 -99.200 -91.000 PHE 150 1.000 89.699 26.933 -16.088 -99.200 -91.000 HIS 198 0.900 93.812 2.733 -20.572 -99.200 -91.000 TYR 202 0.840 78.913 9.532 -13.294 -99.200 -91.000 PHE 212 1.000 83.761 4.635 -24.219 -99.200 -91.000 HIS 213 0.900 85.782 7.786 -31.345 -99.200 -91.000 TRP 220 1.040 81.912 5.750 -12.207 -99.200 -91.000 TRP6 220 1.020 83.485 7.124 -11.095 -99.200 -91.000 TYR 227 0.840 88.695 -3.582 -11.003 -99.200 -91.000 TYR 230 0.840 89.898 -3.201 2.627 -99.200 -91.000 TYR 231 0.840 93.460 -2.088 -4.415 -99.200 -91.000 PHE 243 1.000 96.339 19.566 -3.638 -99.200 -91.000 TYR 246 0.840 99.236 22.685 -14.056 -99.200 -91.000 HIS 259 0.900 99.119 23.071 -1.591 -99.200 -91.000 TYR 264 0.840 95.716 20.462 1.170 -99.200 -91.000 TYR 274 0.840 92.501 25.537 17.175 -99.200 -91.000 PHE 276 1.000 85.211 27.320 7.989 -99.200 -91.000 HIS 279 0.900 80.788 20.982 17.413 -99.200 -91.000 PHE 284 1.000 82.579 23.721 6.503 -99.200 -91.000 PHE 285 1.000 76.213 24.699 -0.031 -99.200 -91.000 TRP 292 1.040 87.593 27.886 -6.037 -99.200 -91.000 TRP6 292 1.020 87.689 29.968 -4.920 -99.200 -91.000 HIS 296 0.900 91.950 20.865 -5.256 -99.200 -91.000 TYR 298 0.840 88.966 25.394 3.999 -99.200 -91.000 TYR 301 0.840 92.309 16.459 -0.002 -99.200 -91.000 TYR 306 0.840 86.694 18.160 12.970 -99.200 -91.000 PHE 313 1.000 73.636 23.879 -6.045 -99.200 -91.000 TYR 319 0.840 68.298 25.620 -13.318 -99.200 -91.000 TYR 322 0.840 68.766 35.113 -8.780 -99.200 -91.000 TYR 325 0.840 74.424 29.271 -3.227 -99.200 -91.000 TRP 326 1.040 69.802 31.900 1.128 -99.200 -91.000 TRP6 326 1.020 69.116 33.614 -0.349 -99.200 -91.000 HIS 332 0.900 70.358 18.427 1.914 -99.200 -91.000 PHE 337 1.000 76.127 29.964 2.073 -99.200 -91.000 TYR 338 0.840 84.937 29.156 3.280 -99.200 -91.000 TYR 354 0.840 64.154 35.651 -5.128 -99.200 -91.000 HIS 358 0.900 64.578 29.819 2.348 -99.200 -91.000 TRP 378 1.040 81.538 41.015 7.484 -99.200 -91.000 TRP6 378 1.020 80.528 41.243 9.617 -99.200 -91.000 TRP 380 1.040 71.896 41.445 2.156 -99.200 -91.000 TRP6 380 1.020 72.703 39.542 1.011 -99.200 -91.000 TYR 381 0.840 77.546 35.827 4.498 -99.200 -91.000 TYR 396 0.840 95.242 37.034 2.670 -99.200 -91.000 TRP 397 1.040 91.748 30.430 1.979 -99.200 -91.000 TRP6 397 1.020 92.028 28.257 1.081 -99.200 -91.000 HIS 404 0.900 90.240 29.181 6.425 -99.200 -91.000 PHE 423 1.000 93.173 39.693 15.959 -99.200 -91.000 PHE 425 1.000 94.685 28.157 11.501 -99.200 -91.000 PHE 426 1.000 95.622 29.143 16.626 -99.200 -91.000 HIS 445 0.900 96.242 52.635 10.914 -99.200 -91.000 TRP 456 1.040 101.516 27.850 6.006 -99.200 -91.000 TRP6 456 1.020 102.648 29.612 4.906 -99.200 -91.000 PHE 459 1.000 104.882 28.379 0.888 -99.200 -91.000 TRP 464 1.040 104.387 18.773 -12.784 -99.200 -91.000 TRP6 464 1.020 105.026 17.132 -11.207 -99.200 -91.000 HIS 467 0.900 112.159 24.807 -5.664 -99.200 -91.000 TYR 470 0.840 108.045 27.303 -4.167 -99.200 -91.000 TYR 474 0.840 104.441 31.506 -5.393 -99.200 -91.000 TYR 478 0.840 108.742 42.763 -1.188 -99.200 -91.000 TYR 481 0.840 110.088 39.295 6.263 -99.200 -91.000 TYR 482 0.840 103.818 33.138 0.447 -99.200 -91.000 PHE 483 1.000 104.857 39.651 -3.700 -99.200 -91.000 TYR 495 0.840 90.034 43.469 15.135 -99.200 -91.000 TRP 497 1.040 91.515 46.549 8.801 -99.200 -91.000 TRP6 497 1.020 89.161 46.766 8.752 -99.200 -91.000 HIS 511 0.900 99.374 60.715 -3.145 -99.200 -91.000 PHE 536 1.000 95.756 51.381 -22.070 -99.200 -91.000 PHE 548 1.000 86.857 49.625 -17.458 -99.200 -91.000 HIS 559 0.900 76.461 60.432 -6.248 -99.200 -91.000 PHE 562 1.000 81.506 66.246 -8.153 -99.200 -91.000 PHE 571 1.000 96.721 63.995 -5.966 -99.200 -91.000 HIS 608 0.900 78.985 46.187 -23.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ry2A1 GLN 74 HA -0.00 -0.03 0.19 -0.75 4.36 3.76 1ry2A1 GLN 74 HB2 0.00 0.02 -0.01 -0.04 2.15 2.12 1ry2A1 GLN 74 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.99 1ry2A1 GLN 74 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 1ry2A1 GLN 74 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 1ry2A1 GLN 74 HE21 0.00 0.01 0.03 -0.04 6.97 6.98 1ry2A1 GLN 74 HE22 0.00 0.02 0.04 -0.04 7.69 7.72 1ry2A1 ASP 75 H 0.02 0.32 0.12 -0.55 8.40 8.31 1ry2A1 ASP 75 HA -0.02 0.01 0.39 -0.75 4.63 4.27 1ry2A1 ASP 75 HB2 0.04 0.02 0.20 -0.04 2.71 2.93 1ry2A1 ASP 75 HB3 0.02 0.00 0.02 -0.04 2.70 2.70 1ry2A1 TYR 76 H 0.10 0.22 -0.06 -0.55 8.29 8.01 1ry2A1 TYR 76 HA 0.11 0.03 0.32 -0.75 4.56 4.27 1ry2A1 TYR 76 HB2 -0.13 0.00 -0.00 -0.04 3.06 2.89 1ry2A1 TYR 76 HB3 -0.19 0.02 0.00 -0.04 2.98 2.78 1ry2A1 TYR 76 HD2 -0.34 -0.03 -0.16 -0.04 7.15 6.57 1ry2A1 TYR 76 HE2 -0.46 0.12 -0.08 -0.04 6.85 6.39 1ry2A1 GLN 77 H 0.01 0.17 -0.31 -0.55 8.47 7.80 1ry2A1 GLN 77 HA -0.14 0.07 0.40 -0.75 4.36 3.93 1ry2A1 GLN 77 HB2 -0.03 0.14 0.11 -0.04 2.15 2.34 1ry2A1 GLN 77 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.94 1ry2A1 GLN 77 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 1ry2A1 GLN 77 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 1ry2A1 GLN 77 HE21 -0.02 0.05 0.03 -0.04 6.97 7.00 1ry2A1 GLN 77 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 1ry2A1 ARG 78 H -0.08 0.44 -0.10 -0.55 8.46 8.17 1ry2A1 ARG 78 HA -0.08 0.07 0.55 -0.75 4.34 4.13 1ry2A1 ARG 78 HB2 -0.07 0.01 0.19 -0.04 1.90 1.99 1ry2A1 ARG 78 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 1ry2A1 ARG 78 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1ry2A1 ARG 78 HG3 -0.04 0.14 0.06 -0.04 1.67 1.79 1ry2A1 ARG 78 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 1ry2A1 ARG 78 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1ry2A1 LEU 79 H -0.16 0.54 0.15 -0.55 8.37 8.35 1ry2A1 LEU 79 HA -0.26 -0.02 0.34 -0.75 4.35 3.67 1ry2A1 LEU 79 HB2 -0.44 0.07 0.04 -0.04 1.64 1.27 1ry2A1 LEU 79 HB3 -1.22 -0.03 -0.00 -0.04 1.64 0.34 1ry2A1 LEU 79 HG -0.17 0.05 0.14 -0.04 1.64 1.62 1ry2A1 LEU 79 HD13 -0.30 -0.02 -0.07 -0.04 0.93 0.50 1ry2A1 LEU 79 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 1ry2A1 HIS 80 H -0.22 0.48 -0.47 -0.55 8.41 7.65 1ry2A1 HIS 80 HA -0.13 -0.02 0.56 -0.75 4.63 4.29 1ry2A1 HIS 80 HB2 -0.79 0.03 0.07 -0.04 3.26 2.52 1ry2A1 HIS 80 HB3 -0.56 0.09 0.06 -0.04 3.20 2.76 1ry2A1 HIS 80 HD2 -0.26 -0.04 -0.39 -0.04 6.97 6.23 1ry2A1 HIS 80 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.65 1ry2A1 LYS 81 H -0.15 0.44 -0.07 -0.55 8.42 8.08 1ry2A1 LYS 81 HA -0.11 0.04 0.52 -0.75 4.32 4.02 1ry2A1 LYS 81 HB2 -0.05 0.12 0.20 -0.04 1.87 2.10 1ry2A1 LYS 81 HB3 -0.08 0.07 0.21 -0.04 1.79 1.95 1ry2A1 LYS 81 HG2 -0.04 -0.07 -0.06 -0.04 1.46 1.24 1ry2A1 LYS 81 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.46 1ry2A1 LYS 81 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1ry2A1 LYS 81 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1ry2A1 LYS 81 HE2 -0.04 0.08 0.03 -0.04 2.99 3.02 1ry2A1 LYS 81 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 1ry2A1 GLU 82 H -0.21 0.73 -0.10 -0.55 8.60 8.47 1ry2A1 GLU 82 HA -0.07 0.01 0.37 -0.75 4.29 3.85 1ry2A1 GLU 82 HB2 -0.07 0.01 -0.03 -0.04 2.09 1.95 1ry2A1 GLU 82 HB3 -0.15 0.12 0.02 -0.04 1.99 1.94 1ry2A1 GLU 82 HG2 0.10 -0.03 -0.16 -0.04 2.34 2.20 1ry2A1 GLU 82 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1ry2A1 SER 83 H -0.62 0.38 -0.39 -0.55 8.46 7.30 1ry2A1 SER 83 HA -0.49 -0.02 0.29 -0.75 4.49 3.52 1ry2A1 SER 83 HB2 -0.94 -0.03 0.00 -0.04 3.95 2.94 1ry2A1 SER 83 HB3 -2.61 0.08 0.08 -0.04 3.93 1.44 1ry2A1 ILE 84 H -0.27 0.21 -0.56 -0.55 8.25 7.08 1ry2A1 ILE 84 HA -0.08 0.18 0.83 -0.75 4.18 4.35 1ry2A1 ILE 84 HB -0.18 0.05 0.18 -0.04 1.89 1.90 1ry2A1 ILE 84 HG12 -0.18 0.00 -0.09 -0.04 1.49 1.18 1ry2A1 ILE 84 HG13 -0.10 -0.03 -0.15 -0.04 1.21 0.89 1ry2A1 ILE 84 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1ry2A1 ILE 84 HD13 -0.59 0.18 -0.29 -0.04 0.88 0.14 1ry2A1 GLU 85 H -0.07 0.60 0.14 -0.55 8.60 8.72 1ry2A1 GLU 85 HA 0.01 0.16 0.77 -0.75 4.29 4.48 1ry2A1 GLU 85 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1ry2A1 GLU 85 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 1ry2A1 GLU 85 HG2 -0.04 0.26 0.15 -0.04 2.34 2.68 1ry2A1 GLU 85 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1ry2A1 ASP 86 H -0.01 0.31 -0.27 -0.55 8.40 7.89 1ry2A1 ASP 86 HA 0.10 0.13 0.72 -0.75 4.63 4.82 1ry2A1 ASP 86 HB2 0.04 0.03 -0.18 -0.04 2.71 2.55 1ry2A1 ASP 86 HB3 0.05 0.04 0.21 -0.04 2.70 2.96 1ry2A1 PRO 87 HA 0.31 0.02 0.45 -0.51 4.44 4.71 1ry2A1 PRO 87 HB2 0.30 -0.04 -0.01 -0.04 2.28 2.48 1ry2A1 PRO 87 HB3 0.36 0.33 0.16 -0.04 2.02 2.82 1ry2A1 PRO 87 HG2 -0.10 -0.10 0.02 -0.04 2.03 1.80 1ry2A1 PRO 87 HG3 -0.23 0.12 0.05 -0.04 2.03 1.93 1ry2A1 PRO 87 HD2 0.09 0.16 -0.30 -0.04 3.68 3.60 1ry2A1 PRO 87 HD3 0.04 0.27 -0.45 -0.04 3.65 3.46 1ry2A1 ALA 88 H 0.38 0.19 -0.24 -0.55 8.40 8.18 1ry2A1 ALA 88 HA 0.43 0.01 0.34 -0.75 4.34 4.38 1ry2A1 ALA 88 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 1ry2A1 LYS 89 H 0.19 0.21 -0.20 -0.55 8.42 8.06 1ry2A1 LYS 89 HA 0.14 0.07 0.46 -0.75 4.32 4.24 1ry2A1 LYS 89 HB2 0.10 0.12 0.10 -0.04 1.87 2.14 1ry2A1 LYS 89 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 1ry2A1 LYS 89 HG2 0.10 -0.06 0.04 -0.04 1.46 1.50 1ry2A1 LYS 89 HG3 0.06 0.03 0.02 -0.04 1.46 1.54 1ry2A1 LYS 89 HD2 0.06 0.03 -0.01 -0.04 1.69 1.73 1ry2A1 LYS 89 HD3 0.09 -0.01 -0.10 -0.04 1.68 1.62 1ry2A1 LYS 89 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1ry2A1 LYS 89 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1ry2A1 PHE 90 H 0.23 0.45 -0.07 -0.55 8.34 8.39 1ry2A1 PHE 90 HA -0.08 0.04 0.36 -0.75 4.62 4.18 1ry2A1 PHE 90 HB2 -0.18 0.04 -0.24 -0.04 3.15 2.73 1ry2A1 PHE 90 HB3 -0.27 0.01 0.07 -0.04 3.06 2.83 1ry2A1 PHE 90 HD2 -1.35 -0.01 -0.10 -0.04 7.28 5.78 1ry2A1 PHE 90 HE2 -0.68 -0.01 -0.06 -0.04 7.38 6.59 1ry2A1 PHE 90 HZ -0.45 -0.02 -0.04 -0.04 7.32 6.77 1ry2A1 PHE 91 H 0.39 0.67 0.04 -0.55 8.34 8.89 1ry2A1 PHE 91 HA 0.01 0.07 0.60 -0.75 4.62 4.55 1ry2A1 PHE 91 HB2 0.60 0.12 0.06 -0.04 3.15 3.89 1ry2A1 PHE 91 HB3 0.42 -0.05 0.01 -0.04 3.06 3.40 1ry2A1 PHE 91 HD2 0.35 -0.01 0.04 -0.04 7.28 7.62 1ry2A1 PHE 91 HE2 0.25 0.10 0.03 -0.04 7.38 7.73 1ry2A1 PHE 91 HZ 0.13 0.13 -0.12 -0.04 7.32 7.42 1ry2A1 GLY 92 H 0.37 0.45 -0.18 -0.55 8.43 8.52 1ry2A1 GLY 92 HA2 0.40 -0.02 0.41 -0.51 4.01 4.29 1ry2A1 GLY 92 HA3 0.32 0.17 0.37 -0.51 4.01 4.35 1ry2A1 SER 93 H 0.11 0.43 -0.29 -0.55 8.46 8.16 1ry2A1 SER 93 HA 0.09 0.05 0.45 -0.75 4.49 4.32 1ry2A1 SER 93 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 1ry2A1 SER 93 HB3 -0.04 0.17 0.14 -0.04 3.93 4.16 1ry2A1 LYS 94 H -0.02 0.32 -0.14 -0.55 8.42 8.03 1ry2A1 LYS 94 HA 0.24 0.06 0.48 -0.75 4.32 4.34 1ry2A1 LYS 94 HB2 0.03 0.02 0.13 -0.04 1.87 2.00 1ry2A1 LYS 94 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1ry2A1 LYS 94 HG2 -0.46 0.32 0.23 -0.04 1.46 1.51 1ry2A1 LYS 94 HG3 -0.78 -0.07 0.03 -0.04 1.46 0.61 1ry2A1 LYS 94 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 1ry2A1 LYS 94 HD3 0.09 -0.02 0.01 -0.04 1.68 1.72 1ry2A1 LYS 94 HE2 -0.81 -0.02 0.01 -0.04 2.99 2.12 1ry2A1 LYS 94 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1ry2A1 ALA 95 H 0.20 0.68 -0.19 -0.55 8.40 8.54 1ry2A1 ALA 95 HA 0.15 -0.03 0.32 -0.75 4.34 4.02 1ry2A1 ALA 95 HB3 -0.20 0.02 0.06 -0.04 1.41 1.25 1ry2A1 THR 96 H 0.21 0.31 -0.32 -0.55 8.28 7.93 1ry2A1 THR 96 HA 0.27 0.09 0.56 -0.75 4.39 4.55 1ry2A1 THR 96 HB 0.07 0.06 0.06 -0.04 4.32 4.48 1ry2A1 THR 96 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1ry2A1 GLN 97 H 0.19 0.20 -0.28 -0.55 8.47 8.03 1ry2A1 GLN 97 HA 0.01 0.03 0.48 -0.75 4.36 4.12 1ry2A1 GLN 97 HB2 0.05 0.08 0.17 -0.04 2.15 2.40 1ry2A1 GLN 97 HB3 0.20 0.00 0.26 -0.04 2.02 2.45 1ry2A1 GLN 97 HG2 -0.48 0.05 -0.18 -0.04 2.40 1.75 1ry2A1 GLN 97 HG3 -0.14 -0.05 0.02 -0.04 2.39 2.17 1ry2A1 GLN 97 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 1ry2A1 GLN 97 HE22 0.02 0.05 -0.04 -0.04 7.69 7.67 1ry2A1 PHE 98 H 0.52 0.56 0.09 -0.55 8.34 8.95 1ry2A1 PHE 98 HA 0.01 0.13 0.47 -0.75 4.62 4.48 1ry2A1 PHE 98 HB2 0.05 -0.02 -0.00 -0.04 3.15 3.14 1ry2A1 PHE 98 HB3 0.04 0.01 -0.00 -0.04 3.06 3.06 1ry2A1 PHE 98 HD2 0.06 0.19 0.07 -0.04 7.28 7.56 1ry2A1 PHE 98 HE2 0.06 -0.02 -0.01 -0.04 7.38 7.37 1ry2A1 PHE 98 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.11 1ry2A1 LEU 99 H 0.28 0.27 -0.33 -0.55 8.37 8.04 1ry2A1 LEU 99 HA 0.00 0.23 1.00 -0.75 4.35 4.82 1ry2A1 LEU 99 HB2 -0.00 0.16 -0.01 -0.04 1.64 1.76 1ry2A1 LEU 99 HB3 -0.54 -0.06 -0.11 -0.04 1.64 0.88 1ry2A1 LEU 99 HG 0.04 -0.03 -0.36 -0.04 1.64 1.25 1ry2A1 LEU 99 HD13 -0.22 -0.04 -0.14 -0.04 0.93 0.49 1ry2A1 LEU 99 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.65 1ry2A1 ASN 100 H -0.07 0.14 0.11 -0.55 8.53 8.17 1ry2A1 ASN 100 HA 0.14 0.18 0.74 -0.75 4.76 5.05 1ry2A1 ASN 100 HB2 0.18 -0.08 0.11 -0.04 2.88 3.05 1ry2A1 ASN 100 HB3 0.10 0.00 -0.04 -0.04 2.79 2.81 1ry2A1 ASN 100 HD21 0.03 0.04 -0.02 -0.04 7.03 7.05 1ry2A1 ASN 100 HD22 0.28 -0.07 -0.02 -0.04 7.74 7.88 1ry2A1 TRP 101 H 0.37 0.22 0.13 -0.55 7.97 8.15 1ry2A1 TRP 101 HA -0.01 0.12 1.00 -0.75 4.62 4.98 1ry2A1 TRP 101 HB2 -0.01 0.00 -0.05 -0.04 3.23 3.13 1ry2A1 TRP 101 HB3 0.03 0.02 -0.09 -0.04 3.23 3.15 1ry2A1 TRP 101 HD1 0.04 0.19 -0.06 -0.04 7.22 7.35 1ry2A1 TRP 101 HE1 0.05 0.59 0.00 -0.04 10.20 10.81 1ry2A1 TRP 101 HE3 0.13 0.07 -0.12 -0.04 7.59 7.63 1ry2A1 TRP 101 HZ2 -0.57 0.02 -0.09 -0.04 7.44 6.76 1ry2A1 TRP 101 HZ3 0.18 -0.05 -0.09 -0.04 7.13 7.12 1ry2A1 TRP 101 HH2 -0.41 -0.08 -0.06 -0.04 7.19 6.60 1ry2A1 SER 102 H 0.14 0.70 0.42 -0.55 8.46 9.17 1ry2A1 SER 102 HA -0.02 0.11 0.63 -0.75 4.49 4.46 1ry2A1 SER 102 HB2 0.04 -0.03 -0.12 -0.04 3.95 3.80 1ry2A1 SER 102 HB3 -0.02 -0.00 -0.02 -0.04 3.93 3.85 1ry2A1 LYS 103 H 0.22 0.35 0.19 -0.55 8.42 8.62 1ry2A1 LYS 103 HA 0.04 0.18 0.69 -0.75 4.32 4.47 1ry2A1 LYS 103 HB2 0.05 0.03 -0.10 -0.04 1.87 1.81 1ry2A1 LYS 103 HB3 0.11 -0.14 0.12 -0.04 1.79 1.84 1ry2A1 LYS 103 HG2 0.04 0.23 -0.12 -0.04 1.46 1.57 1ry2A1 LYS 103 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 1ry2A1 LYS 103 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1ry2A1 LYS 103 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.64 1ry2A1 LYS 103 HE2 0.01 -0.04 0.00 -0.04 2.99 2.93 1ry2A1 LYS 103 HE3 0.02 -0.08 0.00 -0.04 2.99 2.89 1ry2A1 PRO 104 HA -0.39 -0.02 0.43 -0.51 4.44 3.96 1ry2A1 PRO 104 HB2 -0.36 0.12 -0.05 -0.04 2.28 1.94 1ry2A1 PRO 104 HB3 -0.30 0.02 0.08 -0.04 2.02 1.79 1ry2A1 PRO 104 HG2 -0.11 0.02 0.03 -0.04 2.03 1.93 1ry2A1 PRO 104 HG3 -0.12 0.03 0.04 -0.04 2.03 1.94 1ry2A1 PRO 104 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 1ry2A1 PRO 104 HD3 -0.04 0.16 0.06 -0.04 3.65 3.79 1ry2A1 PHE 105 H -1.00 0.07 0.13 -0.55 8.34 6.98 1ry2A1 PHE 105 HA -0.04 0.21 0.41 -0.75 4.62 4.45 1ry2A1 PHE 105 HB2 0.04 -0.10 -0.34 -0.04 3.15 2.72 1ry2A1 PHE 105 HB3 -0.14 0.01 0.06 -0.04 3.06 2.95 1ry2A1 PHE 105 HD2 -1.17 0.00 -0.30 -0.04 7.28 5.77 1ry2A1 PHE 105 HE2 -0.56 0.02 -0.12 -0.04 7.38 6.68 1ry2A1 PHE 105 HZ -0.14 0.18 0.04 -0.04 7.32 7.35 1ry2A1 ASP 106 H 0.13 0.63 0.10 -0.55 8.40 8.71 1ry2A1 ASP 106 HA -0.02 0.13 0.52 -0.75 4.63 4.49 1ry2A1 ASP 106 HB2 0.04 -0.11 0.05 -0.04 2.71 2.64 1ry2A1 ASP 106 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.60 1ry2A1 LYS 107 H 0.08 0.06 0.06 -0.55 8.42 8.06 1ry2A1 LYS 107 HA 0.03 0.23 0.88 -0.75 4.32 4.71 1ry2A1 LYS 107 HB2 -0.05 0.02 -0.02 -0.04 1.87 1.78 1ry2A1 LYS 107 HB3 -0.08 -0.05 -0.00 -0.04 1.79 1.62 1ry2A1 LYS 107 HG2 -0.27 -0.04 0.02 -0.04 1.46 1.13 1ry2A1 LYS 107 HG3 -0.15 0.01 0.10 -0.04 1.46 1.38 1ry2A1 LYS 107 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.51 1ry2A1 LYS 107 HD3 -0.17 -0.00 -0.03 -0.04 1.68 1.44 1ry2A1 LYS 107 HE2 -0.22 -0.04 0.05 -0.04 2.99 2.75 1ry2A1 LYS 107 HE3 -0.19 -0.02 0.05 -0.04 2.99 2.79 1ry2A1 VAL 108 H -0.02 0.19 0.16 -0.55 8.24 8.02 1ry2A1 VAL 108 HA 0.05 0.03 0.48 -0.75 4.13 3.93 1ry2A1 VAL 108 HB 0.10 -0.02 0.14 -0.04 2.12 2.29 1ry2A1 VAL 108 HG13 0.39 0.02 -0.16 -0.04 0.97 1.17 1ry2A1 VAL 108 HG23 0.30 0.06 0.09 -0.04 0.95 1.36 1ry2A1 PHE 109 H -0.52 0.24 0.07 -0.55 8.34 7.58 1ry2A1 PHE 109 HA -0.79 0.48 0.69 -0.75 4.62 4.24 1ry2A1 PHE 109 HB2 -1.56 0.02 0.05 -0.04 3.15 1.62 1ry2A1 PHE 109 HB3 -2.59 0.07 -0.15 -0.04 3.06 0.36 1ry2A1 PHE 109 HD2 -0.45 -0.00 -0.46 -0.04 7.28 6.32 1ry2A1 PHE 109 HE2 -0.10 -0.05 -0.24 -0.04 7.38 6.95 1ry2A1 PHE 109 HZ -0.06 0.07 -0.05 -0.04 7.32 7.23 1ry2A1 ILE 110 H -0.28 0.28 0.21 -0.55 8.25 7.92 1ry2A1 ILE 110 HA -0.25 0.13 0.80 -0.75 4.18 4.11 1ry2A1 ILE 110 HB -0.09 0.10 0.19 -0.04 1.89 2.05 1ry2A1 ILE 110 HG12 -0.12 -0.02 -0.03 -0.04 1.49 1.28 1ry2A1 ILE 110 HG13 -0.15 -0.06 -0.11 -0.04 1.21 0.85 1ry2A1 ILE 110 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 1ry2A1 ILE 110 HD13 -0.05 0.03 -0.02 -0.04 0.88 0.80 1ry2A1 PRO 111 HA 0.18 0.13 0.46 -0.51 4.44 4.70 1ry2A1 PRO 111 HB2 0.03 0.11 -0.09 -0.04 2.28 2.29 1ry2A1 PRO 111 HB3 0.03 0.02 -0.05 -0.04 2.02 1.98 1ry2A1 PRO 111 HG2 -0.09 -0.01 -0.11 -0.04 2.03 1.77 1ry2A1 PRO 111 HG3 -0.19 0.02 0.00 -0.04 2.03 1.82 1ry2A1 PRO 111 HD2 -0.22 0.04 0.22 -0.04 3.68 3.68 1ry2A1 PRO 111 HD3 -0.57 0.24 0.13 -0.04 3.65 3.41 1ry2A1 ASP 112 H 0.06 0.47 -0.08 -0.55 8.40 8.31 1ry2A1 ASP 112 HA 0.03 0.07 0.62 -0.75 4.63 4.60 1ry2A1 ASP 112 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 1ry2A1 ASP 112 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 1ry2A1 PRO 113 HA -0.00 0.06 0.35 -0.51 4.44 4.33 1ry2A1 PRO 113 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 1ry2A1 PRO 113 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1ry2A1 PRO 113 HG2 0.02 -0.01 0.03 -0.04 2.03 2.02 1ry2A1 PRO 113 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1ry2A1 PRO 113 HD2 0.02 0.04 0.23 -0.04 3.68 3.94 1ry2A1 PRO 113 HD3 0.00 0.27 0.16 -0.04 3.65 4.04 1ry2A1 LYS 114 H 0.02 0.06 -0.51 -0.55 8.42 7.44 1ry2A1 LYS 114 HA 0.01 0.03 0.35 -0.75 4.32 3.97 1ry2A1 LYS 114 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 1ry2A1 LYS 114 HB3 0.02 0.03 0.15 -0.04 1.79 1.95 1ry2A1 LYS 114 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1ry2A1 LYS 114 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.34 1ry2A1 LYS 114 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1ry2A1 LYS 114 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1ry2A1 LYS 114 HE2 0.02 -0.00 0.00 -0.04 2.99 2.98 1ry2A1 LYS 114 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1ry2A1 THR 115 H 0.01 0.89 -0.51 -0.55 8.28 8.12 1ry2A1 THR 115 HA 0.02 -0.05 0.37 -0.75 4.39 3.97 1ry2A1 THR 115 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1ry2A1 THR 115 HG23 0.01 -0.03 0.00 -0.04 1.22 1.17 1ry2A1 GLY 116 H 0.04 0.16 0.12 -0.55 8.43 8.21 1ry2A1 GLY 116 HA2 0.03 0.09 0.47 -0.51 4.01 4.09 1ry2A1 GLY 116 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 1ry2A1 ARG 117 H 0.01 0.14 0.11 -0.55 8.46 8.18 1ry2A1 ARG 117 HA 0.03 0.09 0.54 -0.75 4.34 4.23 1ry2A1 ARG 117 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.92 1ry2A1 ARG 117 HB3 -0.10 0.12 0.22 -0.04 1.80 2.00 1ry2A1 ARG 117 HG2 -0.04 0.03 0.12 -0.04 1.67 1.74 1ry2A1 ARG 117 HG3 0.01 -0.11 0.04 -0.04 1.67 1.58 1ry2A1 ARG 117 HD2 0.00 -0.03 0.10 -0.04 3.22 3.25 1ry2A1 ARG 117 HD3 -0.00 0.36 0.16 -0.04 3.22 3.70 1ry2A1 PRO 118 HA 0.08 0.02 0.26 -0.51 4.44 4.30 1ry2A1 PRO 118 HB2 -0.03 0.10 -0.01 -0.04 2.28 2.29 1ry2A1 PRO 118 HB3 -0.29 -0.03 -0.06 -0.04 2.02 1.59 1ry2A1 PRO 118 HG2 0.08 0.13 0.05 -0.04 2.03 2.25 1ry2A1 PRO 118 HG3 -2.15 -0.08 -0.02 -0.04 2.03 -0.25 1ry2A1 PRO 118 HD2 -0.16 0.21 0.21 -0.04 3.68 3.90 1ry2A1 PRO 118 HD3 -0.64 0.06 0.19 -0.04 3.65 3.22 1ry2A1 SER 119 H 0.03 0.66 0.27 -0.55 8.46 8.88 1ry2A1 SER 119 HA 0.01 0.04 0.40 -0.75 4.49 4.18 1ry2A1 SER 119 HB2 0.03 0.10 -0.37 -0.04 3.95 3.67 1ry2A1 SER 119 HB3 0.02 0.20 -0.13 -0.04 3.93 3.98 1ry2A1 PHE 120 H 0.19 0.12 0.18 -0.55 8.34 8.28 1ry2A1 PHE 120 HA 0.13 0.17 0.56 -0.75 4.62 4.73 1ry2A1 PHE 120 HB2 0.09 -0.02 0.15 -0.04 3.15 3.33 1ry2A1 PHE 120 HB3 0.14 0.02 -0.08 -0.04 3.06 3.10 1ry2A1 PHE 120 HD2 0.08 0.06 -0.04 -0.04 7.28 7.33 1ry2A1 PHE 120 HE2 -0.27 0.10 -0.24 -0.04 7.38 6.93 1ry2A1 PHE 120 HZ 0.29 -0.03 -0.40 -0.04 7.32 7.15 1ry2A1 GLN 121 H 0.24 0.03 0.05 -0.55 8.47 8.25 1ry2A1 GLN 121 HA 0.26 0.12 0.40 -0.75 4.36 4.40 1ry2A1 GLN 121 HB2 0.15 -0.05 0.14 -0.04 2.15 2.35 1ry2A1 GLN 121 HB3 0.12 0.03 -0.05 -0.04 2.02 2.09 1ry2A1 GLN 121 HG2 0.19 0.03 0.08 -0.04 2.40 2.66 1ry2A1 GLN 121 HG3 0.12 0.00 0.03 -0.04 2.39 2.50 1ry2A1 GLN 121 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.00 1ry2A1 GLN 121 HE22 0.18 0.01 0.02 -0.04 7.69 7.86 1ry2A1 ASN 122 H 0.12 -0.01 -0.39 -0.55 8.53 7.70 1ry2A1 ASN 122 HA 0.06 0.27 0.82 -0.75 4.76 5.16 1ry2A1 ASN 122 HB2 0.03 -0.01 -0.00 -0.04 2.88 2.85 1ry2A1 ASN 122 HB3 0.01 0.00 0.11 -0.04 2.79 2.87 1ry2A1 ASN 122 HD21 0.04 -0.00 -0.07 -0.04 7.03 6.95 1ry2A1 ASN 122 HD22 0.04 0.01 -0.05 -0.04 7.74 7.69 1ry2A1 ASN 123 H 0.15 0.26 -0.50 -0.55 8.53 7.89 1ry2A1 ASN 123 HA 0.04 -0.00 0.33 -0.75 4.76 4.37 1ry2A1 ASN 123 HB2 0.21 0.12 0.15 -0.04 2.88 3.32 1ry2A1 ASN 123 HB3 0.14 -0.00 0.05 -0.04 2.79 2.94 1ry2A1 ASN 123 HD21 0.09 0.29 -0.01 -0.04 7.03 7.36 1ry2A1 ASN 123 HD22 0.11 0.07 -0.07 -0.04 7.74 7.80 1ry2A1 ALA 124 H -0.12 0.09 0.19 -0.55 8.40 8.01 1ry2A1 ALA 124 HA 0.09 0.06 0.59 -0.75 4.34 4.32 1ry2A1 ALA 124 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.30 1ry2A1 TRP 125 H 0.19 0.18 0.12 -0.55 7.97 7.91 1ry2A1 TRP 125 HA -0.29 0.32 1.03 -0.75 4.62 4.93 1ry2A1 TRP 125 HB2 -0.50 -0.11 0.07 -0.04 3.23 2.66 1ry2A1 TRP 125 HB3 -1.59 0.06 0.09 -0.04 3.23 1.74 1ry2A1 TRP 125 HD1 -0.18 -0.02 -0.24 -0.04 7.22 6.74 1ry2A1 TRP 125 HE1 -0.20 0.12 -0.44 -0.04 10.20 9.64 1ry2A1 TRP 125 HE3 -0.60 0.04 0.00 -0.04 7.59 6.99 1ry2A1 TRP 125 HZ2 -0.33 0.22 -0.10 -0.04 7.44 7.18 1ry2A1 TRP 125 HZ3 0.07 -0.04 -0.10 -0.04 7.13 7.03 1ry2A1 TRP 125 HH2 -0.32 0.05 0.00 -0.04 7.19 6.88 1ry2A1 PHE 126 H -0.36 0.47 0.23 -0.55 8.34 8.13 1ry2A1 PHE 126 HA -0.24 0.11 0.28 -0.75 4.62 4.02 1ry2A1 PHE 126 HB2 0.24 0.00 0.10 -0.04 3.15 3.44 1ry2A1 PHE 126 HB3 -0.42 0.00 0.11 -0.04 3.06 2.72 1ry2A1 PHE 126 HD2 -0.42 -0.04 -0.10 -0.04 7.28 6.68 1ry2A1 PHE 126 HE2 0.06 -0.01 -0.21 -0.04 7.38 7.19 1ry2A1 PHE 126 HZ 0.07 0.01 -0.07 -0.04 7.32 7.29 1ry2A1 LEU 127 H 0.06 0.41 -0.08 -0.55 8.37 8.21 1ry2A1 LEU 127 HA 0.10 0.03 0.26 -0.75 4.35 3.99 1ry2A1 LEU 127 HB2 0.05 -0.32 0.11 -0.04 1.64 1.43 1ry2A1 LEU 127 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 1ry2A1 LEU 127 HG -0.06 0.11 -0.16 -0.04 1.64 1.50 1ry2A1 LEU 127 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1ry2A1 LEU 127 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.63 1ry2A1 ASN 128 H 0.09 0.12 0.19 -0.55 8.53 8.39 1ry2A1 ASN 128 HA 0.09 0.01 0.38 -0.75 4.76 4.49 1ry2A1 ASN 128 HB2 0.07 0.07 -0.03 -0.04 2.88 2.95 1ry2A1 ASN 128 HB3 0.05 0.06 0.17 -0.04 2.79 3.02 1ry2A1 ASN 128 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 1ry2A1 ASN 128 HD22 0.02 0.05 -0.05 -0.04 7.74 7.72 1ry2A1 GLY 129 H 0.26 0.26 -0.50 -0.55 8.43 7.91 1ry2A1 GLY 129 HA2 0.23 0.36 0.40 -0.51 4.01 4.49 1ry2A1 GLY 129 HA3 0.47 -0.00 0.28 -0.51 4.01 4.25 1ry2A1 GLN 130 H 0.38 0.66 0.33 -0.55 8.47 9.29 1ry2A1 GLN 130 HA 0.17 0.28 1.01 -0.75 4.36 5.07 1ry2A1 GLN 130 HB2 0.12 -0.06 0.07 -0.04 2.15 2.23 1ry2A1 GLN 130 HB3 0.07 0.00 -0.05 -0.04 2.02 2.00 1ry2A1 GLN 130 HG2 0.11 0.02 -0.36 -0.04 2.40 2.13 1ry2A1 GLN 130 HG3 0.10 0.10 -0.26 -0.04 2.39 2.29 1ry2A1 GLN 130 HE21 0.02 0.03 -0.12 -0.04 6.97 6.86 1ry2A1 GLN 130 HE22 0.04 -0.03 -0.13 -0.04 7.69 7.52 1ry2A1 LEU 131 H 0.02 0.64 0.34 -0.55 8.37 8.83 1ry2A1 LEU 131 HA -0.09 0.04 0.62 -0.75 4.35 4.17 1ry2A1 LEU 131 HB2 -0.40 0.15 0.18 -0.04 1.64 1.52 1ry2A1 LEU 131 HB3 -0.54 0.04 -0.14 -0.04 1.64 0.95 1ry2A1 LEU 131 HG -0.24 -0.03 -0.34 -0.04 1.64 0.99 1ry2A1 LEU 131 HD13 -1.02 0.01 -0.15 -0.04 0.93 -0.27 1ry2A1 LEU 131 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 1ry2A1 ASN 132 H -0.10 0.31 0.13 -0.55 8.53 8.32 1ry2A1 ASN 132 HA -0.02 0.27 0.94 -0.75 4.76 5.20 1ry2A1 ASN 132 HB2 -0.02 0.10 -0.25 -0.04 2.88 2.67 1ry2A1 ASN 132 HB3 0.07 -0.09 0.06 -0.04 2.79 2.79 1ry2A1 ASN 132 HD21 0.02 0.14 0.14 -0.04 7.03 7.29 1ry2A1 ASN 132 HD22 0.00 0.56 0.14 -0.04 7.74 8.39 1ry2A1 ALA 133 H 0.02 0.29 0.07 -0.55 8.40 8.24 1ry2A1 ALA 133 HA 0.04 0.11 0.34 -0.75 4.34 4.07 1ry2A1 ALA 133 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 1ry2A1 CYS 134 H 0.09 0.18 -0.12 -0.55 8.50 8.11 1ry2A1 CYS 134 HA 0.09 0.07 0.28 -0.75 4.58 4.27 1ry2A1 CYS 134 HB2 0.07 0.10 0.13 -0.04 2.97 3.23 1ry2A1 CYS 134 HB3 0.07 -0.01 0.00 -0.04 2.97 2.99 1ry2A1 TYR 135 H 0.16 0.09 -0.51 -0.55 8.29 7.47 1ry2A1 TYR 135 HA 0.02 -0.07 0.46 -0.75 4.56 4.22 1ry2A1 TYR 135 HB2 -0.01 -0.04 0.07 -0.04 3.06 3.04 1ry2A1 TYR 135 HB3 -0.04 0.18 0.13 -0.04 2.98 3.21 1ry2A1 TYR 135 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.01 1ry2A1 TYR 135 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 1ry2A1 ASN 136 H 0.11 0.52 0.00 -0.55 8.53 8.62 1ry2A1 ASN 136 HA -0.03 0.04 0.58 -0.75 4.76 4.60 1ry2A1 ASN 136 HB2 0.02 0.02 0.17 -0.04 2.88 3.05 1ry2A1 ASN 136 HB3 0.03 0.08 0.07 -0.04 2.79 2.92 1ry2A1 ASN 136 HD21 -0.22 0.30 0.12 -0.04 7.03 7.18 1ry2A1 ASN 136 HD22 -0.10 -0.03 -0.04 -0.04 7.74 7.53 1ry2A1 CYS 137 H 0.08 0.27 -0.24 -0.55 8.50 8.06 1ry2A1 CYS 137 HA 0.17 0.35 0.45 -0.75 4.58 4.80 1ry2A1 CYS 137 HB2 0.10 -0.09 -0.06 -0.04 2.97 2.87 1ry2A1 CYS 137 HB3 0.09 -0.04 -0.10 -0.04 2.97 2.88 1ry2A1 VAL 138 H 0.03 0.27 -0.20 -0.55 8.24 7.79 1ry2A1 VAL 138 HA 0.35 0.26 0.96 -0.75 4.13 4.95 1ry2A1 VAL 138 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1ry2A1 VAL 138 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1ry2A1 VAL 138 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 1ry2A1 ASP 139 H -0.09 0.18 0.17 -0.55 8.40 8.12 1ry2A1 ASP 139 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 1ry2A1 ASP 139 HB2 -1.00 0.10 0.28 -0.04 2.71 2.05 1ry2A1 ASP 139 HB3 -0.33 0.01 0.04 -0.04 2.70 2.38 1ry2A1 ARG 140 H -0.77 0.46 0.03 -0.55 8.46 7.63 1ry2A1 ARG 140 HA -0.29 -0.02 0.30 -0.75 4.34 3.57 1ry2A1 ARG 140 HB2 -0.31 0.01 0.03 -0.04 1.90 1.58 1ry2A1 ARG 140 HB3 -0.39 -0.06 0.09 -0.04 1.80 1.40 1ry2A1 ARG 140 HG2 -0.45 0.06 -0.03 -0.04 1.67 1.21 1ry2A1 ARG 140 HG3 -1.16 0.06 -0.21 -0.04 1.67 0.31 1ry2A1 ARG 140 HD2 -0.26 -0.03 -0.02 -0.04 3.22 2.86 1ry2A1 ARG 140 HD3 -0.12 -0.17 0.04 -0.04 3.22 2.93 1ry2A1 HIS 141 H -0.28 0.39 -0.52 -0.55 8.41 7.46 1ry2A1 HIS 141 HA -0.25 0.07 0.67 -0.75 4.63 4.37 1ry2A1 HIS 141 HB2 -0.71 0.14 0.02 -0.04 3.26 2.68 1ry2A1 HIS 141 HB3 -1.01 -0.03 0.06 -0.04 3.20 2.17 1ry2A1 HIS 141 HD2 -0.27 -0.10 0.00 -0.04 6.97 6.56 1ry2A1 HIS 141 HE1 -0.08 0.35 -0.15 -0.04 7.75 7.83 1ry2A1 ALA 142 H -0.04 0.56 0.02 -0.55 8.40 8.39 1ry2A1 ALA 142 HA 0.08 -0.02 0.34 -0.75 4.34 3.99 1ry2A1 ALA 142 HB3 0.07 0.01 -0.05 -0.04 1.41 1.41 1ry2A1 LEU 143 H -0.07 0.50 -0.22 -0.55 8.37 8.03 1ry2A1 LEU 143 HA -0.02 0.06 0.50 -0.75 4.35 4.14 1ry2A1 LEU 143 HB2 -0.07 0.11 -0.03 -0.04 1.64 1.61 1ry2A1 LEU 143 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 1ry2A1 LEU 143 HG -0.04 0.08 -0.07 -0.04 1.64 1.57 1ry2A1 LEU 143 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1ry2A1 LEU 143 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 1ry2A1 LYS 144 H -0.05 0.12 -0.87 -0.55 8.42 7.07 1ry2A1 LYS 144 HA -0.03 0.12 0.86 -0.75 4.32 4.51 1ry2A1 LYS 144 HB2 -0.07 0.01 0.18 -0.04 1.87 1.95 1ry2A1 LYS 144 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1ry2A1 LYS 144 HG2 -0.06 -0.07 -0.00 -0.04 1.46 1.29 1ry2A1 LYS 144 HG3 -0.09 0.04 -0.30 -0.04 1.46 1.07 1ry2A1 LYS 144 HD2 -0.18 0.07 -0.04 -0.04 1.69 1.50 1ry2A1 LYS 144 HD3 -0.08 -0.08 -0.01 -0.04 1.68 1.47 1ry2A1 LYS 144 HE2 -0.08 -0.09 -0.01 -0.04 2.99 2.77 1ry2A1 LYS 144 HE3 -0.13 -0.00 0.01 -0.04 2.99 2.83 1ry2A1 THR 145 H -0.04 0.53 0.09 -0.55 8.28 8.31 1ry2A1 THR 145 HA 0.00 0.15 0.96 -0.75 4.39 4.74 1ry2A1 THR 145 HB 0.01 -0.14 0.19 -0.04 4.32 4.34 1ry2A1 THR 145 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1ry2A1 PRO 146 HA 0.09 -0.01 0.56 -0.51 4.44 4.57 1ry2A1 PRO 146 HB2 0.04 -0.10 0.04 -0.04 2.28 2.22 1ry2A1 PRO 146 HB3 0.03 0.34 0.21 -0.04 2.02 2.56 1ry2A1 PRO 146 HG2 0.02 -0.10 0.07 -0.04 2.03 1.98 1ry2A1 PRO 146 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1ry2A1 PRO 146 HD2 0.01 0.23 -0.04 -0.04 3.68 3.84 1ry2A1 PRO 146 HD3 0.00 0.19 -0.40 -0.04 3.65 3.40 1ry2A1 ASN 147 H 0.04 0.15 -0.21 -0.55 8.53 7.96 1ry2A1 ASN 147 HA 0.05 0.07 0.67 -0.75 4.76 4.80 1ry2A1 ASN 147 HB2 0.03 0.04 0.02 -0.04 2.88 2.93 1ry2A1 ASN 147 HB3 0.03 -0.00 0.10 -0.04 2.79 2.88 1ry2A1 ASN 147 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1ry2A1 ASN 147 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1ry2A1 LYS 148 H 0.09 0.33 -0.26 -0.55 8.42 8.02 1ry2A1 LYS 148 HA 0.07 0.04 0.56 -0.75 4.32 4.24 1ry2A1 LYS 148 HB2 0.06 -0.08 0.13 -0.04 1.87 1.93 1ry2A1 LYS 148 HB3 0.15 0.14 -0.00 -0.04 1.79 2.04 1ry2A1 LYS 148 HG2 0.09 0.04 0.07 -0.04 1.46 1.62 1ry2A1 LYS 148 HG3 0.06 -0.10 0.06 -0.04 1.46 1.43 1ry2A1 LYS 148 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 1ry2A1 LYS 148 HD3 0.02 -0.10 0.02 -0.04 1.68 1.58 1ry2A1 LYS 148 HE2 0.01 0.25 0.18 -0.04 2.99 3.39 1ry2A1 LYS 148 HE3 0.04 -0.09 0.01 -0.04 2.99 2.91 1ry2A1 LYS 149 H 0.08 0.13 0.13 -0.55 8.42 8.20 1ry2A1 LYS 149 HA 0.03 -0.08 0.42 -0.75 4.32 3.95 1ry2A1 LYS 149 HB2 0.05 0.08 0.02 -0.04 1.87 1.97 1ry2A1 LYS 149 HB3 0.02 -0.03 -0.15 -0.04 1.79 1.59 1ry2A1 LYS 149 HG2 0.05 -0.08 -0.11 -0.04 1.46 1.28 1ry2A1 LYS 149 HG3 0.05 0.03 0.03 -0.04 1.46 1.54 1ry2A1 LYS 149 HD2 0.05 0.08 -0.03 -0.04 1.69 1.75 1ry2A1 LYS 149 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 1ry2A1 LYS 149 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.91 1ry2A1 LYS 149 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1ry2A1 ALA 150 H -0.13 0.65 0.36 -0.55 8.40 8.73 1ry2A1 ALA 150 HA -0.28 0.37 0.82 -0.75 4.34 4.49 1ry2A1 ALA 150 HB3 -1.04 -0.01 -0.00 -0.04 1.41 0.32 1ry2A1 ILE 151 H -0.12 0.29 0.33 -0.55 8.25 8.20 1ry2A1 ILE 151 HA -0.07 0.45 1.18 -0.75 4.18 4.98 1ry2A1 ILE 151 HB -0.06 -0.13 0.18 -0.04 1.89 1.84 1ry2A1 ILE 151 HG12 -0.11 0.18 -0.10 -0.04 1.49 1.42 1ry2A1 ILE 151 HG13 -0.16 -0.02 -0.17 -0.04 1.21 0.81 1ry2A1 ILE 151 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 1ry2A1 ILE 151 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.68 1ry2A1 ILE 152 H -0.07 0.69 0.27 -0.55 8.25 8.59 1ry2A1 ILE 152 HA -0.07 0.12 1.03 -0.75 4.18 4.50 1ry2A1 ILE 152 HB -0.20 0.00 0.05 -0.04 1.89 1.71 1ry2A1 ILE 152 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 1ry2A1 ILE 152 HG13 -0.04 -0.05 -0.47 -0.04 1.21 0.61 1ry2A1 ILE 152 HG23 -0.40 0.00 -0.14 -0.04 0.93 0.34 1ry2A1 ILE 152 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.72 1ry2A1 PHE 153 H -0.11 0.62 0.33 -0.55 8.34 8.63 1ry2A1 PHE 153 HA -0.21 0.26 0.94 -0.75 4.62 4.85 1ry2A1 PHE 153 HB2 -0.44 -0.08 0.09 -0.04 3.15 2.68 1ry2A1 PHE 153 HB3 -0.91 0.04 0.21 -0.04 3.06 2.36 1ry2A1 PHE 153 HD2 -0.37 0.09 0.05 -0.04 7.28 7.01 1ry2A1 PHE 153 HE2 -0.03 0.19 0.07 -0.04 7.38 7.57 1ry2A1 PHE 153 HZ -0.03 -0.09 0.03 -0.04 7.32 7.19 1ry2A1 GLU 154 H -1.05 0.62 0.32 -0.55 8.60 7.94 1ry2A1 GLU 154 HA -0.40 0.02 0.74 -0.75 4.29 3.90 1ry2A1 GLU 154 HB2 -0.32 0.04 -0.19 -0.04 2.09 1.58 1ry2A1 GLU 154 HB3 -0.15 -0.09 0.14 -0.04 1.99 1.85 1ry2A1 GLU 154 HG2 -0.29 -0.05 -0.04 -0.04 2.34 1.92 1ry2A1 GLU 154 HG3 -0.11 0.18 -0.11 -0.04 2.34 2.26 1ry2A1 GLY 155 H -0.43 0.13 -0.09 -0.55 8.43 7.49 1ry2A1 GLY 155 HA2 -0.30 -0.00 0.42 -0.51 4.01 3.62 1ry2A1 GLY 155 HA3 -0.07 0.04 0.36 -0.51 4.01 3.84 1ry2A1 ASP 156 H 0.05 0.10 0.14 -0.55 8.40 8.14 1ry2A1 ASP 156 HA 0.07 0.03 0.37 -0.75 4.63 4.34 1ry2A1 ASP 156 HB2 -0.01 0.19 0.14 -0.04 2.71 2.99 1ry2A1 ASP 156 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 1ry2A1 GLU 157 H 0.09 -0.02 -0.18 -0.55 8.60 7.95 1ry2A1 GLU 157 HA 0.11 0.16 0.57 -0.75 4.29 4.38 1ry2A1 GLU 157 HB2 0.07 -0.03 -0.07 -0.04 2.09 2.03 1ry2A1 GLU 157 HB3 0.06 0.05 -0.11 -0.04 1.99 1.94 1ry2A1 GLU 157 HG2 0.13 -0.13 -0.10 -0.04 2.34 2.20 1ry2A1 GLU 157 HG3 0.08 0.03 -0.05 -0.04 2.34 2.36 1ry2A1 PRO 158 HA -0.02 0.10 0.25 -0.51 4.44 4.26 1ry2A1 PRO 158 HB2 -0.01 -0.13 0.15 -0.04 2.28 2.25 1ry2A1 PRO 158 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 1ry2A1 PRO 158 HG2 -0.05 0.04 0.08 -0.04 2.03 2.05 1ry2A1 PRO 158 HG3 -0.05 0.08 0.10 -0.04 2.03 2.11 1ry2A1 PRO 158 HD2 -0.02 0.07 0.10 -0.04 3.68 3.79 1ry2A1 PRO 158 HD3 -0.06 0.20 0.20 -0.04 3.65 3.94 1ry2A1 GLY 159 H -0.00 0.11 0.01 -0.55 8.43 8.00 1ry2A1 GLY 159 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 1ry2A1 GLY 159 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 1ry2A1 GLN 160 H 0.00 0.60 0.35 -0.55 8.47 8.87 1ry2A1 GLN 160 HA 0.09 0.19 0.81 -0.75 4.36 4.69 1ry2A1 GLN 160 HB2 0.04 -0.12 0.10 -0.04 2.15 2.14 1ry2A1 GLN 160 HB3 0.12 -0.04 0.17 -0.04 2.02 2.23 1ry2A1 GLN 160 HG2 0.04 0.29 -0.62 -0.04 2.40 2.07 1ry2A1 GLN 160 HG3 0.07 -0.18 -0.11 -0.04 2.39 2.13 1ry2A1 GLN 160 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 1ry2A1 GLN 160 HE22 0.08 -0.06 0.01 -0.04 7.69 7.68 1ry2A1 GLY 161 H 0.03 0.06 0.13 -0.55 8.43 8.10 1ry2A1 GLY 161 HA2 -0.07 0.02 0.52 -0.51 4.01 3.96 1ry2A1 GLY 161 HA3 -0.01 0.14 0.43 -0.51 4.01 4.07 1ry2A1 TYR 162 H -0.08 0.43 0.32 -0.55 8.29 8.41 1ry2A1 TYR 162 HA 0.07 0.06 0.47 -0.75 4.56 4.41 1ry2A1 TYR 162 HB2 0.06 0.00 0.15 -0.04 3.06 3.24 1ry2A1 TYR 162 HB3 0.09 0.22 -0.07 -0.04 2.98 3.18 1ry2A1 TYR 162 HD2 0.11 0.15 -0.38 -0.04 7.15 6.98 1ry2A1 TYR 162 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.73 1ry2A1 SER 163 H 0.23 0.18 0.23 -0.55 8.46 8.55 1ry2A1 SER 163 HA 0.08 0.31 1.27 -0.75 4.49 5.40 1ry2A1 SER 163 HB2 0.09 -0.03 0.06 -0.04 3.95 4.03 1ry2A1 SER 163 HB3 0.05 0.02 0.04 -0.04 3.93 4.00 1ry2A1 ILE 164 H 0.04 0.64 0.37 -0.55 8.25 8.75 1ry2A1 ILE 164 HA 0.06 0.11 0.94 -0.75 4.18 4.53 1ry2A1 ILE 164 HB -0.02 -0.07 0.28 -0.04 1.89 2.04 1ry2A1 ILE 164 HG12 0.14 0.07 -0.08 -0.04 1.49 1.57 1ry2A1 ILE 164 HG13 0.21 -0.00 -0.22 -0.04 1.21 1.16 1ry2A1 ILE 164 HG23 -0.02 0.09 -0.08 -0.04 0.93 0.87 1ry2A1 ILE 164 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1ry2A1 THR 165 H 0.03 0.10 0.13 -0.55 8.28 7.99 1ry2A1 THR 165 HA 0.03 0.22 0.44 -0.75 4.39 4.33 1ry2A1 THR 165 HB 0.04 0.01 0.09 -0.04 4.32 4.43 1ry2A1 THR 165 HG23 0.04 -0.07 0.04 -0.04 1.22 1.19 1ry2A1 TYR 166 H 0.20 0.64 0.23 -0.55 8.29 8.81 1ry2A1 TYR 166 HA 0.02 0.07 0.58 -0.75 4.56 4.47 1ry2A1 TYR 166 HB2 0.03 0.22 0.09 -0.04 3.06 3.36 1ry2A1 TYR 166 HB3 0.04 -0.08 -0.22 -0.04 2.98 2.68 1ry2A1 TYR 166 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 1ry2A1 TYR 166 HE2 -0.02 0.34 -0.02 -0.04 6.85 7.10 1ry2A1 LYS 167 H 0.12 0.43 0.11 -0.55 8.42 8.53 1ry2A1 LYS 167 HA 0.08 0.11 0.46 -0.75 4.32 4.22 1ry2A1 LYS 167 HB2 0.06 0.08 0.19 -0.04 1.87 2.17 1ry2A1 LYS 167 HB3 0.06 -0.04 0.13 -0.04 1.79 1.89 1ry2A1 LYS 167 HG2 0.04 -0.05 -0.27 -0.04 1.46 1.14 1ry2A1 LYS 167 HG3 0.04 0.03 0.02 -0.04 1.46 1.52 1ry2A1 LYS 167 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 1ry2A1 LYS 167 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1ry2A1 LYS 167 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1ry2A1 LYS 167 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1ry2A1 GLU 168 H 0.04 0.11 -0.27 -0.55 8.60 7.94 1ry2A1 GLU 168 HA 0.03 0.10 0.47 -0.75 4.29 4.13 1ry2A1 GLU 168 HB2 0.02 0.02 0.06 -0.04 2.09 2.14 1ry2A1 GLU 168 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1ry2A1 GLU 168 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1ry2A1 GLU 168 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 1ry2A1 LEU 169 H -0.00 0.39 -0.33 -0.55 8.37 7.88 1ry2A1 LEU 169 HA -0.01 -0.04 0.42 -0.75 4.35 3.97 1ry2A1 LEU 169 HB2 -0.11 0.05 0.09 -0.04 1.64 1.63 1ry2A1 LEU 169 HB3 -0.07 0.17 0.12 -0.04 1.64 1.83 1ry2A1 LEU 169 HG -0.03 0.00 -0.20 -0.04 1.64 1.37 1ry2A1 LEU 169 HD13 -0.04 -0.05 0.01 -0.04 0.93 0.80 1ry2A1 LEU 169 HD23 -0.18 0.03 -0.05 -0.04 0.89 0.65 1ry2A1 LEU 170 H 0.05 0.45 -0.36 -0.55 8.37 7.96 1ry2A1 LEU 170 HA 0.05 -0.01 0.32 -0.75 4.35 3.95 1ry2A1 LEU 170 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 1ry2A1 LEU 170 HB3 0.08 0.28 0.17 -0.04 1.64 2.13 1ry2A1 LEU 170 HG 0.15 0.06 -0.21 -0.04 1.64 1.60 1ry2A1 LEU 170 HD13 0.09 -0.04 0.03 -0.04 0.93 0.98 1ry2A1 LEU 170 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1ry2A1 GLU 171 H 0.05 0.30 -0.17 -0.55 8.60 8.23 1ry2A1 GLU 171 HA 0.06 0.35 0.48 -0.75 4.29 4.43 1ry2A1 GLU 171 HB2 0.03 0.04 0.14 -0.04 2.09 2.25 1ry2A1 GLU 171 HB3 0.03 -0.05 0.07 -0.04 1.99 2.01 1ry2A1 GLU 171 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 1ry2A1 GLU 171 HG3 0.05 0.30 0.21 -0.04 2.34 2.86 1ry2A1 GLU 172 H 0.02 0.58 -0.14 -0.55 8.60 8.52 1ry2A1 GLU 172 HA -0.02 0.01 0.38 -0.75 4.29 3.90 1ry2A1 GLU 172 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1ry2A1 GLU 172 HB3 0.04 -0.11 -0.02 -0.04 1.99 1.85 1ry2A1 GLU 172 HG2 0.02 0.34 0.11 -0.04 2.34 2.77 1ry2A1 GLU 172 HG3 0.03 -0.10 -0.02 -0.04 2.34 2.21 1ry2A1 VAL 173 H -0.00 0.82 -0.01 -0.55 8.24 8.50 1ry2A1 VAL 173 HA -0.04 -0.03 0.39 -0.75 4.13 3.70 1ry2A1 VAL 173 HB 0.01 0.14 0.04 -0.04 2.12 2.27 1ry2A1 VAL 173 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 1ry2A1 VAL 173 HG23 -0.01 0.02 0.04 -0.04 0.95 0.95 1ry2A1 CYS 174 H -0.01 0.44 -0.60 -0.55 8.50 7.78 1ry2A1 CYS 174 HA -0.01 0.04 0.54 -0.75 4.58 4.40 1ry2A1 CYS 174 HB2 0.02 0.40 0.16 -0.04 2.97 3.51 1ry2A1 CYS 174 HB3 0.01 -0.14 -0.45 -0.04 2.97 2.34 1ry2A1 GLN 175 H -0.06 0.43 0.02 -0.55 8.47 8.32 1ry2A1 GLN 175 HA -0.03 0.16 0.47 -0.75 4.36 4.20 1ry2A1 GLN 175 HB2 -0.12 -0.06 0.11 -0.04 2.15 2.04 1ry2A1 GLN 175 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 1ry2A1 GLN 175 HG2 0.01 0.33 -0.10 -0.04 2.40 2.60 1ry2A1 GLN 175 HG3 -0.02 0.12 0.02 -0.04 2.39 2.47 1ry2A1 GLN 175 HE21 -0.02 -0.18 -0.14 -0.04 6.97 6.59 1ry2A1 GLN 175 HE22 0.00 0.59 -0.03 -0.04 7.69 8.21 1ry2A1 VAL 176 H -0.18 0.49 -0.18 -0.55 8.24 7.82 1ry2A1 VAL 176 HA -0.35 0.01 0.42 -0.75 4.13 3.46 1ry2A1 VAL 176 HB -0.18 0.13 0.01 -0.04 2.12 2.04 1ry2A1 VAL 176 HG13 -0.28 -0.03 -0.12 -0.04 0.97 0.51 1ry2A1 VAL 176 HG23 -0.57 0.05 -0.05 -0.04 0.95 0.35 1ry2A1 ALA 177 H -0.14 0.39 -0.33 -0.55 8.40 7.77 1ry2A1 ALA 177 HA -0.11 0.06 0.37 -0.75 4.34 3.90 1ry2A1 ALA 177 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 1ry2A1 GLN 178 H -0.40 0.36 -0.48 -0.55 8.47 7.40 1ry2A1 GLN 178 HA -0.77 0.05 0.48 -0.75 4.36 3.37 1ry2A1 GLN 178 HB2 -0.73 0.19 0.08 -0.04 2.15 1.65 1ry2A1 GLN 178 HB3 -1.01 -0.08 0.04 -0.04 2.02 0.93 1ry2A1 GLN 178 HG2 -1.63 -0.06 -0.02 -0.04 2.40 0.65 1ry2A1 GLN 178 HG3 -0.71 0.31 0.05 -0.04 2.39 2.00 1ry2A1 GLN 178 HE21 0.04 -0.09 -0.24 -0.04 6.97 6.64 1ry2A1 GLN 178 HE22 -0.09 0.24 -0.39 -0.04 7.69 7.41 1ry2A1 VAL 179 H -0.39 0.30 -0.34 -0.55 8.24 7.26 1ry2A1 VAL 179 HA -0.16 0.04 0.40 -0.75 4.13 3.66 1ry2A1 VAL 179 HB -0.22 0.12 0.10 -0.04 2.12 2.08 1ry2A1 VAL 179 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.65 1ry2A1 VAL 179 HG23 -0.07 0.17 -0.09 -0.04 0.95 0.92 1ry2A1 LEU 180 H -0.22 0.55 -0.27 -0.55 8.37 7.88 1ry2A1 LEU 180 HA -0.10 -0.03 0.34 -0.75 4.35 3.81 1ry2A1 LEU 180 HB2 -0.13 0.24 0.08 -0.04 1.64 1.79 1ry2A1 LEU 180 HB3 -0.08 -0.04 -0.10 -0.04 1.64 1.38 1ry2A1 LEU 180 HG -0.11 0.11 -0.03 -0.04 1.64 1.57 1ry2A1 LEU 180 HD13 -0.04 0.00 -0.24 -0.04 0.93 0.61 1ry2A1 LEU 180 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.68 1ry2A1 THR 181 H -0.30 0.42 -0.19 -0.55 8.28 7.65 1ry2A1 THR 181 HA -0.19 0.22 0.50 -0.75 4.39 4.17 1ry2A1 THR 181 HB -0.79 -0.04 0.13 -0.04 4.32 3.59 1ry2A1 THR 181 HG23 -0.46 0.00 -0.09 -0.04 1.22 0.62 1ry2A1 TYR 182 H -0.32 0.61 -0.00 -0.55 8.29 8.03 1ry2A1 TYR 182 HA -0.05 0.16 0.76 -0.75 4.56 4.67 1ry2A1 TYR 182 HB2 -0.23 0.14 0.12 -0.04 3.06 3.05 1ry2A1 TYR 182 HB3 0.06 -0.04 0.01 -0.04 2.98 2.96 1ry2A1 TYR 182 HD2 -0.33 0.04 0.03 -0.04 7.15 6.86 1ry2A1 TYR 182 HE2 -0.13 -0.02 -0.01 -0.04 6.85 6.66 1ry2A1 SER 183 H -0.02 0.40 0.07 -0.55 8.46 8.36 1ry2A1 SER 183 HA 0.02 0.14 0.76 -0.75 4.49 4.65 1ry2A1 SER 183 HB2 -0.01 0.19 0.19 -0.04 3.95 4.29 1ry2A1 SER 183 HB3 -0.07 -0.07 -0.01 -0.04 3.93 3.75 1ry2A1 MET 184 H -0.10 0.21 -0.11 -0.55 8.47 7.92 1ry2A1 MET 184 HA -0.43 0.23 0.88 -0.75 4.52 4.45 1ry2A1 MET 184 HB2 -0.06 0.08 0.06 -0.04 2.15 2.19 1ry2A1 MET 184 HB3 0.01 -0.07 0.02 -0.04 2.03 1.95 1ry2A1 MET 184 HG2 -0.27 0.06 -0.21 -0.04 2.63 2.17 1ry2A1 MET 184 HG3 -0.14 0.02 -0.27 -0.04 2.56 2.12 1ry2A1 MET 184 HE3 -0.05 0.00 -0.29 -0.04 2.10 1.72 1ry2A1 GLY 185 H -0.05 0.08 -0.30 -0.55 8.43 7.62 1ry2A1 GLY 185 HA2 -0.02 0.21 0.30 -0.51 4.01 3.99 1ry2A1 GLY 185 HA3 0.04 0.01 0.38 -0.51 4.01 3.92 1ry2A1 VAL 186 H -0.05 0.55 -0.01 -0.55 8.24 8.19 1ry2A1 VAL 186 HA 0.00 0.03 0.48 -0.75 4.13 3.89 1ry2A1 VAL 186 HB -0.04 -0.04 -0.18 -0.04 2.12 1.82 1ry2A1 VAL 186 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 1ry2A1 VAL 186 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 1ry2A1 ARG 187 H -0.00 0.09 0.16 -0.55 8.46 8.16 1ry2A1 ARG 187 HA -0.03 0.22 0.84 -0.75 4.34 4.61 1ry2A1 ARG 187 HB2 0.00 0.02 -0.08 -0.04 1.90 1.81 1ry2A1 ARG 187 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1ry2A1 ARG 187 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1ry2A1 ARG 187 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 1ry2A1 ARG 187 HD2 -0.03 0.14 -1.29 -0.04 3.22 2.00 1ry2A1 ARG 187 HD3 -0.01 0.14 -0.21 -0.04 3.22 3.09 1ry2A1 LYS 188 H -0.01 0.10 0.13 -0.55 8.42 8.08 1ry2A1 LYS 188 HA -0.00 0.15 0.22 -0.75 4.32 3.93 1ry2A1 LYS 188 HB2 -0.01 0.10 0.18 -0.04 1.87 2.10 1ry2A1 LYS 188 HB3 -0.00 -0.12 0.21 -0.04 1.79 1.84 1ry2A1 LYS 188 HG2 0.01 -0.03 -0.23 -0.04 1.46 1.16 1ry2A1 LYS 188 HG3 -0.00 0.11 0.14 -0.04 1.46 1.67 1ry2A1 LYS 188 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1ry2A1 LYS 188 HD3 0.00 -0.09 0.03 -0.04 1.68 1.58 1ry2A1 LYS 188 HE2 0.00 0.07 0.08 -0.04 2.99 3.10 1ry2A1 LYS 188 HE3 0.01 -0.04 0.08 -0.04 2.99 2.99 1ry2A1 GLY 189 H 0.00 0.37 0.38 -0.55 8.43 8.64 1ry2A1 GLY 189 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1ry2A1 GLY 189 HA3 0.03 0.12 0.90 -0.51 4.01 4.55 1ry2A1 ASP 190 H 0.01 0.45 -0.05 -0.55 8.40 8.27 1ry2A1 ASP 190 HA 0.04 0.07 0.44 -0.75 4.63 4.43 1ry2A1 ASP 190 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1ry2A1 ASP 190 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 1ry2A1 THR 191 H 0.01 0.18 0.15 -0.55 8.28 8.08 1ry2A1 THR 191 HA -0.09 0.35 0.91 -0.75 4.39 4.81 1ry2A1 THR 191 HB -0.04 -0.05 -0.12 -0.04 4.32 4.08 1ry2A1 THR 191 HG23 -0.12 -0.04 -0.25 -0.04 1.22 0.77 1ry2A1 VAL 192 H 0.00 0.57 0.13 -0.55 8.24 8.39 1ry2A1 VAL 192 HA 0.03 0.14 0.82 -0.75 4.13 4.36 1ry2A1 VAL 192 HB 0.06 -0.07 -0.05 -0.04 2.12 2.02 1ry2A1 VAL 192 HG13 0.04 0.00 -0.30 -0.04 0.97 0.68 1ry2A1 VAL 192 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 1ry2A1 ALA 193 H 0.03 0.44 0.17 -0.55 8.40 8.49 1ry2A1 ALA 193 HA 0.05 0.28 0.78 -0.75 4.34 4.69 1ry2A1 ALA 193 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1ry2A1 VAL 194 H 0.05 0.66 0.31 -0.55 8.24 8.72 1ry2A1 VAL 194 HA 0.06 0.18 1.01 -0.75 4.13 4.63 1ry2A1 VAL 194 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 1ry2A1 VAL 194 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.66 1ry2A1 VAL 194 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.61 1ry2A1 TYR 195 H 0.14 0.78 0.21 -0.55 8.29 8.87 1ry2A1 TYR 195 HA -0.03 0.28 0.87 -0.75 4.56 4.92 1ry2A1 TYR 195 HB2 0.00 0.00 -0.10 -0.04 3.06 2.92 1ry2A1 TYR 195 HB3 0.01 -0.02 0.17 -0.04 2.98 3.10 1ry2A1 TYR 195 HD2 0.01 -0.05 -0.10 -0.04 7.15 6.97 1ry2A1 TYR 195 HE2 0.05 -0.04 -0.09 -0.04 6.85 6.74 1ry2A1 MET 196 H -0.13 0.26 0.02 -0.55 8.47 8.07 1ry2A1 MET 196 HA -0.11 0.13 0.93 -0.75 4.52 4.72 1ry2A1 MET 196 HB2 -0.10 0.01 -0.05 -0.04 2.15 1.97 1ry2A1 MET 196 HB3 -0.08 -0.02 0.05 -0.04 2.03 1.94 1ry2A1 MET 196 HG2 0.02 0.09 -0.43 -0.04 2.63 2.27 1ry2A1 MET 196 HG3 -0.01 -0.07 -0.36 -0.04 2.56 2.08 1ry2A1 MET 196 HE3 -0.03 0.03 -0.00 -0.04 2.10 2.05 1ry2A1 PRO 197 HA -0.09 0.11 0.67 -0.51 4.44 4.62 1ry2A1 PRO 197 HB2 -0.04 0.07 0.06 -0.04 2.28 2.33 1ry2A1 PRO 197 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 1ry2A1 PRO 197 HG2 -0.05 0.01 -0.10 -0.04 2.03 1.85 1ry2A1 PRO 197 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 1ry2A1 PRO 197 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 1ry2A1 PRO 197 HD3 -0.09 0.13 0.11 -0.04 3.65 3.77 1ry2A1 MET 198 H -0.03 0.17 0.10 -0.55 8.47 8.17 1ry2A1 MET 198 HA -0.04 0.12 0.56 -0.75 4.52 4.41 1ry2A1 MET 198 HB2 0.00 0.00 0.17 -0.04 2.15 2.28 1ry2A1 MET 198 HB3 0.07 0.06 -0.11 -0.04 2.03 2.00 1ry2A1 MET 198 HG2 -0.00 -0.17 0.06 -0.04 2.63 2.47 1ry2A1 MET 198 HG3 0.05 0.12 0.04 -0.04 2.56 2.73 1ry2A1 MET 198 HE3 0.08 0.09 0.03 -0.04 2.10 2.26 1ry2A1 VAL 199 H -0.11 0.44 0.20 -0.55 8.24 8.23 1ry2A1 VAL 199 HA -0.40 0.25 0.71 -0.75 4.13 3.93 1ry2A1 VAL 199 HB -0.39 0.03 0.07 -0.04 2.12 1.79 1ry2A1 VAL 199 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.68 1ry2A1 VAL 199 HG23 -0.17 -0.02 -0.14 -0.04 0.95 0.58 1ry2A1 PRO 200 HA -0.19 0.13 0.44 -0.51 4.44 4.32 1ry2A1 PRO 200 HB2 -0.17 -0.02 0.09 -0.04 2.28 2.14 1ry2A1 PRO 200 HB3 -0.10 0.09 0.05 -0.04 2.02 2.03 1ry2A1 PRO 200 HG2 -0.42 0.11 0.05 -0.04 2.03 1.73 1ry2A1 PRO 200 HG3 -0.39 0.09 0.04 -0.04 2.03 1.74 1ry2A1 PRO 200 HD2 -0.76 0.08 0.18 -0.04 3.68 3.14 1ry2A1 PRO 200 HD3 -2.01 0.19 0.19 -0.04 3.65 1.97 1ry2A1 GLU 201 H -0.42 0.17 -0.13 -0.55 8.60 7.68 1ry2A1 GLU 201 HA -0.10 0.05 0.24 -0.75 4.29 3.73 1ry2A1 GLU 201 HB2 -1.00 -0.01 -0.06 -0.04 2.09 0.98 1ry2A1 GLU 201 HB3 -1.77 0.04 -0.04 -0.04 1.99 0.18 1ry2A1 GLU 201 HG2 -2.37 0.01 -0.03 -0.04 2.34 -0.09 1ry2A1 GLU 201 HG3 -0.47 0.04 -0.00 -0.04 2.34 1.86 1ry2A1 ALA 202 H -0.24 0.30 -0.59 -0.55 8.40 7.32 1ry2A1 ALA 202 HA -0.12 0.04 0.43 -0.75 4.34 3.94 1ry2A1 ALA 202 HB3 -0.15 0.03 0.07 -0.04 1.41 1.32 1ry2A1 ILE 203 H -0.14 0.41 0.05 -0.55 8.25 8.02 1ry2A1 ILE 203 HA -0.18 0.04 0.41 -0.75 4.18 3.70 1ry2A1 ILE 203 HB -0.11 0.03 0.15 -0.04 1.89 1.92 1ry2A1 ILE 203 HG12 -0.13 0.07 0.14 -0.04 1.49 1.53 1ry2A1 ILE 203 HG13 -0.10 0.02 -0.01 -0.04 1.21 1.08 1ry2A1 ILE 203 HG23 -0.15 0.01 -0.04 -0.04 0.93 0.71 1ry2A1 ILE 203 HD13 -0.14 -0.00 -0.05 -0.04 0.88 0.65 1ry2A1 ILE 204 H -0.04 0.37 -0.11 -0.55 8.25 7.92 1ry2A1 ILE 204 HA -0.02 0.10 0.36 -0.75 4.18 3.86 1ry2A1 ILE 204 HB 0.03 0.02 -0.04 -0.04 1.89 1.85 1ry2A1 ILE 204 HG12 0.37 -0.01 -0.07 -0.04 1.49 1.74 1ry2A1 ILE 204 HG13 0.16 0.05 -0.61 -0.04 1.21 0.77 1ry2A1 ILE 204 HG23 0.01 0.03 -0.13 -0.04 0.93 0.79 1ry2A1 ILE 204 HD13 0.20 -0.01 -0.21 -0.04 0.88 0.82 1ry2A1 THR 205 H 0.07 0.35 -0.55 -0.55 8.28 7.60 1ry2A1 THR 205 HA 0.10 0.02 0.32 -0.75 4.39 4.07 1ry2A1 THR 205 HB 0.03 0.18 0.17 -0.04 4.32 4.66 1ry2A1 THR 205 HG23 0.07 -0.02 -0.21 -0.04 1.22 1.02 1ry2A1 LEU 206 H -0.11 0.50 -0.11 -0.55 8.37 8.10 1ry2A1 LEU 206 HA -0.12 0.00 0.34 -0.75 4.35 3.82 1ry2A1 LEU 206 HB2 -0.27 0.15 0.16 -0.04 1.64 1.63 1ry2A1 LEU 206 HB3 -0.38 -0.01 -0.07 -0.04 1.64 1.14 1ry2A1 LEU 206 HG -1.03 -0.04 -0.02 -0.04 1.64 0.51 1ry2A1 LEU 206 HD13 -0.25 0.07 -0.03 -0.04 0.93 0.68 1ry2A1 LEU 206 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.20 1ry2A1 LEU 207 H -0.07 0.49 -0.25 -0.55 8.37 7.99 1ry2A1 LEU 207 HA 0.03 -0.01 0.46 -0.75 4.35 4.08 1ry2A1 LEU 207 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 1ry2A1 LEU 207 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1ry2A1 LEU 207 HG -0.12 0.15 0.02 -0.04 1.64 1.65 1ry2A1 LEU 207 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.62 1ry2A1 LEU 207 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.68 1ry2A1 ALA 208 H -0.00 0.56 -0.27 -0.55 8.40 8.13 1ry2A1 ALA 208 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1ry2A1 ALA 208 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.33 1ry2A1 ILE 209 H 0.04 0.42 -0.31 -0.55 8.25 7.85 1ry2A1 ILE 209 HA 0.02 0.04 0.32 -0.75 4.18 3.81 1ry2A1 ILE 209 HB 0.16 0.12 0.04 -0.04 1.89 2.18 1ry2A1 ILE 209 HG12 0.03 -0.05 -0.14 -0.04 1.49 1.29 1ry2A1 ILE 209 HG13 0.04 0.49 0.01 -0.04 1.21 1.71 1ry2A1 ILE 209 HG23 0.07 0.01 -0.42 -0.04 0.93 0.55 1ry2A1 ILE 209 HD13 0.07 -0.04 -0.19 -0.04 0.88 0.68 1ry2A1 SER 210 H 0.11 0.36 -0.11 -0.55 8.46 8.27 1ry2A1 SER 210 HA 0.04 0.31 0.58 -0.75 4.49 4.67 1ry2A1 SER 210 HB2 0.08 -0.09 0.18 -0.04 3.95 4.08 1ry2A1 SER 210 HB3 0.14 0.10 0.16 -0.04 3.93 4.28 1ry2A1 ARG 211 H 0.04 0.62 -0.18 -0.55 8.46 8.39 1ry2A1 ARG 211 HA 0.04 -0.19 0.35 -0.75 4.34 3.78 1ry2A1 ARG 211 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 1ry2A1 ARG 211 HB3 0.02 0.18 0.08 -0.04 1.80 2.05 1ry2A1 ARG 211 HG2 -0.01 0.05 -0.16 -0.04 1.67 1.51 1ry2A1 ARG 211 HG3 0.02 -0.17 -0.01 -0.04 1.67 1.47 1ry2A1 ARG 211 HD2 0.02 -0.02 -0.16 -0.04 3.22 3.02 1ry2A1 ARG 211 HD3 0.09 0.03 -0.14 -0.04 3.22 3.15 1ry2A1 ILE 212 H 0.02 0.34 -0.46 -0.55 8.25 7.59 1ry2A1 ILE 212 HA -0.01 0.17 0.82 -0.75 4.18 4.41 1ry2A1 ILE 212 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 1ry2A1 ILE 212 HG12 -0.00 0.18 0.04 -0.04 1.49 1.67 1ry2A1 ILE 212 HG13 -0.01 -0.06 -0.34 -0.04 1.21 0.77 1ry2A1 ILE 212 HG23 0.05 0.05 -0.05 -0.04 0.93 0.94 1ry2A1 ILE 212 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1ry2A1 GLY 213 H 0.01 0.60 -0.25 -0.55 8.43 8.24 1ry2A1 GLY 213 HA2 -0.00 0.04 0.35 -0.51 4.01 3.90 1ry2A1 GLY 213 HA3 -0.01 0.00 0.47 -0.51 4.01 3.97 1ry2A1 ALA 214 H 0.01 0.44 -0.03 -0.55 8.40 8.27 1ry2A1 ALA 214 HA -0.01 -0.08 0.75 -0.75 4.34 4.25 1ry2A1 ALA 214 HB3 0.01 0.01 -0.08 -0.04 1.41 1.30 1ry2A1 ILE 215 H -0.03 0.64 0.14 -0.55 8.25 8.45 1ry2A1 ILE 215 HA -0.10 0.40 0.80 -0.75 4.18 4.52 1ry2A1 ILE 215 HB -0.14 0.05 0.02 -0.04 1.89 1.78 1ry2A1 ILE 215 HG12 -0.09 0.20 -0.35 -0.04 1.49 1.21 1ry2A1 ILE 215 HG13 -0.05 -0.09 -0.38 -0.04 1.21 0.65 1ry2A1 ILE 215 HG23 -0.21 -0.04 -0.43 -0.04 0.93 0.21 1ry2A1 ILE 215 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.75 1ry2A1 HIS 216 H -0.21 0.30 0.20 -0.55 8.41 8.15 1ry2A1 HIS 216 HA 0.00 0.18 0.78 -0.75 4.63 4.84 1ry2A1 HIS 216 HB2 -0.01 -0.04 -0.01 -0.04 3.26 3.16 1ry2A1 HIS 216 HB3 0.01 0.00 0.02 -0.04 3.20 3.19 1ry2A1 HIS 216 HD2 0.03 0.16 0.07 -0.04 6.97 7.19 1ry2A1 HIS 216 HE1 -0.50 -0.05 -0.06 -0.04 7.75 7.10 1ry2A1 SER 217 H 0.11 0.75 0.26 -0.55 8.46 9.04 1ry2A1 SER 217 HA 0.19 0.33 0.97 -0.75 4.49 5.23 1ry2A1 SER 217 HB2 0.07 -0.08 0.08 -0.04 3.95 3.98 1ry2A1 SER 217 HB3 0.14 -0.04 -0.03 -0.04 3.93 3.96 1ry2A1 VAL 218 H 0.19 0.26 0.12 -0.55 8.24 8.26 1ry2A1 VAL 218 HA 0.00 0.11 0.77 -0.75 4.13 4.26 1ry2A1 VAL 218 HB 0.14 0.02 0.07 -0.04 2.12 2.31 1ry2A1 VAL 218 HG13 -0.15 -0.01 -0.27 -0.04 0.97 0.50 1ry2A1 VAL 218 HG23 -0.28 0.00 -0.06 -0.04 0.95 0.57 1ry2A1 VAL 219 H 0.01 0.87 0.43 -0.55 8.24 9.00 1ry2A1 VAL 219 HA -0.05 0.14 0.93 -0.75 4.13 4.39 1ry2A1 VAL 219 HB 0.20 0.01 0.02 -0.04 2.12 2.31 1ry2A1 VAL 219 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1ry2A1 VAL 219 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 1ry2A1 PHE 220 H -0.43 0.16 0.15 -0.55 8.34 7.67 1ry2A1 PHE 220 HA -0.24 0.02 0.39 -0.75 4.62 4.04 1ry2A1 PHE 220 HB2 -1.93 0.06 0.22 -0.04 3.15 1.45 1ry2A1 PHE 220 HB3 -0.28 -0.17 0.02 -0.04 3.06 2.59 1ry2A1 PHE 220 HD2 -0.28 0.06 0.05 -0.04 7.28 7.06 1ry2A1 PHE 220 HE2 -0.04 0.07 -0.12 -0.04 7.38 7.25 1ry2A1 PHE 220 HZ -0.38 0.03 -0.19 -0.04 7.32 6.74 1ry2A1 ALA 221 H -0.15 0.15 0.15 -0.55 8.40 8.01 1ry2A1 ALA 221 HA -1.15 0.14 0.22 -0.75 4.34 2.80 1ry2A1 ALA 221 HB3 -0.26 0.04 -0.14 -0.04 1.41 1.00 1ry2A1 GLY 222 H 0.12 -0.04 -1.05 -0.55 8.43 6.93 1ry2A1 GLY 222 HA2 0.08 0.23 0.89 -0.51 4.01 4.69 1ry2A1 GLY 222 HA3 0.13 -0.06 0.18 -0.51 4.01 3.75 1ry2A1 PHE 223 H 0.53 0.08 0.07 -0.55 8.34 8.47 1ry2A1 PHE 223 HA 0.05 -0.03 0.39 -0.75 4.62 4.27 1ry2A1 PHE 223 HB2 0.25 0.15 0.09 -0.04 3.15 3.59 1ry2A1 PHE 223 HB3 0.10 -0.00 0.03 -0.04 3.06 3.15 1ry2A1 PHE 223 HD2 0.06 -0.04 0.03 -0.04 7.28 7.28 1ry2A1 PHE 223 HE2 -0.21 0.00 0.06 -0.04 7.38 7.18 1ry2A1 PHE 223 HZ -0.06 -0.00 0.08 -0.04 7.32 7.30 1ry2A1 SER 224 H 0.05 0.06 0.19 -0.55 8.46 8.21 1ry2A1 SER 224 HA 0.07 0.18 0.44 -0.75 4.49 4.42 1ry2A1 SER 224 HB2 0.01 -0.04 0.18 -0.04 3.95 4.06 1ry2A1 SER 224 HB3 -0.01 0.14 0.18 -0.04 3.93 4.20 1ry2A1 SER 225 H 0.01 0.20 0.20 -0.55 8.46 8.33 1ry2A1 SER 225 HA -0.08 0.18 0.46 -0.75 4.49 4.29 1ry2A1 SER 225 HB2 -0.05 0.02 0.08 -0.04 3.95 3.97 1ry2A1 SER 225 HB3 -0.04 0.05 0.23 -0.04 3.93 4.13 1ry2A1 ASN 226 H -0.00 0.03 -0.22 -0.55 8.53 7.80 1ry2A1 ASN 226 HA -0.01 0.17 0.43 -0.75 4.76 4.59 1ry2A1 ASN 226 HB2 -0.01 -0.02 -0.01 -0.04 2.88 2.80 1ry2A1 ASN 226 HB3 -0.01 0.08 0.03 -0.04 2.79 2.85 1ry2A1 ASN 226 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1ry2A1 ASN 226 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.74 1ry2A1 SER 227 H 0.03 0.05 -0.37 -0.55 8.46 7.62 1ry2A1 SER 227 HA 0.05 0.09 0.40 -0.75 4.49 4.27 1ry2A1 SER 227 HB2 0.21 0.20 0.00 -0.04 3.95 4.32 1ry2A1 SER 227 HB3 0.31 0.02 -0.02 -0.04 3.93 4.20 1ry2A1 LEU 228 H 0.02 0.34 -0.29 -0.55 8.37 7.89 1ry2A1 LEU 228 HA -0.00 0.03 0.32 -0.75 4.35 3.94 1ry2A1 LEU 228 HB2 -0.17 0.07 -0.01 -0.04 1.64 1.49 1ry2A1 LEU 228 HB3 -0.13 0.08 0.11 -0.04 1.64 1.66 1ry2A1 LEU 228 HG -0.15 0.03 -0.20 -0.04 1.64 1.28 1ry2A1 LEU 228 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.71 1ry2A1 LEU 228 HD23 -0.66 0.01 -0.13 -0.04 0.89 0.06 1ry2A1 ARG 229 H -0.04 0.53 -0.14 -0.55 8.46 8.25 1ry2A1 ARG 229 HA -0.04 0.05 0.30 -0.75 4.34 3.89 1ry2A1 ARG 229 HB2 -0.03 0.06 0.15 -0.04 1.90 2.03 1ry2A1 ARG 229 HB3 -0.02 0.02 0.17 -0.04 1.80 1.93 1ry2A1 ARG 229 HG2 -0.02 -0.04 -0.40 -0.04 1.67 1.17 1ry2A1 ARG 229 HG3 -0.02 0.06 -0.15 -0.04 1.67 1.51 1ry2A1 ARG 229 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.16 1ry2A1 ARG 229 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 1ry2A1 ASP 230 H -0.02 0.41 -0.12 -0.55 8.40 8.12 1ry2A1 ASP 230 HA -0.02 0.04 0.39 -0.75 4.63 4.28 1ry2A1 ASP 230 HB2 -0.02 0.05 0.10 -0.04 2.71 2.79 1ry2A1 ASP 230 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.63 1ry2A1 ARG 231 H -0.10 0.45 -0.27 -0.55 8.46 7.98 1ry2A1 ARG 231 HA -0.68 0.01 0.39 -0.75 4.34 3.31 1ry2A1 ARG 231 HB2 -0.11 0.15 0.11 -0.04 1.90 2.00 1ry2A1 ARG 231 HB3 -0.29 -0.04 -0.06 -0.04 1.80 1.37 1ry2A1 ARG 231 HG2 -0.55 -0.05 -0.03 -0.04 1.67 1.00 1ry2A1 ARG 231 HG3 -0.11 0.06 0.04 -0.04 1.67 1.61 1ry2A1 ARG 231 HD2 0.09 -0.01 -0.09 -0.04 3.22 3.18 1ry2A1 ARG 231 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.21 1ry2A1 ILE 232 H -0.07 0.55 -0.17 -0.55 8.25 8.00 1ry2A1 ILE 232 HA -0.02 0.00 0.45 -0.75 4.18 3.87 1ry2A1 ILE 232 HB -0.02 0.08 0.10 -0.04 1.89 2.00 1ry2A1 ILE 232 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.32 1ry2A1 ILE 232 HG13 -0.04 0.37 0.06 -0.04 1.21 1.55 1ry2A1 ILE 232 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 1ry2A1 ILE 232 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.61 1ry2A1 ASN 233 H -0.02 0.73 0.01 -0.55 8.53 8.71 1ry2A1 ASN 233 HA 0.04 0.01 0.40 -0.75 4.76 4.45 1ry2A1 ASN 233 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 1ry2A1 ASN 233 HB3 0.03 -0.03 -0.01 -0.04 2.79 2.74 1ry2A1 ASN 233 HD21 -0.00 0.23 0.01 -0.04 7.03 7.22 1ry2A1 ASN 233 HD22 0.00 -0.09 -0.07 -0.04 7.74 7.54 1ry2A1 ASP 234 H 0.02 0.69 -0.07 -0.55 8.40 8.49 1ry2A1 ASP 234 HA 0.19 0.03 0.41 -0.75 4.63 4.50 1ry2A1 ASP 234 HB2 0.12 -0.01 0.09 -0.04 2.71 2.87 1ry2A1 ASP 234 HB3 0.14 0.01 0.05 -0.04 2.70 2.87 1ry2A1 GLY 235 H 0.09 0.34 -0.44 -0.55 8.43 7.87 1ry2A1 GLY 235 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.74 1ry2A1 GLY 235 HA3 0.04 0.01 0.28 -0.51 4.01 3.84 1ry2A1 ASP 236 H 0.15 0.41 -0.31 -0.55 8.40 8.11 1ry2A1 ASP 236 HA 0.13 0.02 0.25 -0.75 4.63 4.29 1ry2A1 ASP 236 HB2 0.43 0.12 -0.46 -0.04 2.71 2.76 1ry2A1 ASP 236 HB3 0.19 -0.08 0.28 -0.04 2.70 3.06 1ry2A1 SER 237 H 0.05 0.22 -0.18 -0.55 8.46 7.99 1ry2A1 SER 237 HA 0.02 0.23 0.62 -0.75 4.49 4.60 1ry2A1 SER 237 HB2 0.01 -0.08 0.15 -0.04 3.95 4.00 1ry2A1 SER 237 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 1ry2A1 LYS 238 H 0.03 0.21 0.36 -0.55 8.42 8.47 1ry2A1 LYS 238 HA 0.02 0.26 0.46 -0.75 4.32 4.31 1ry2A1 LYS 238 HB2 0.03 -0.04 0.14 -0.04 1.87 1.96 1ry2A1 LYS 238 HB3 0.02 -0.00 0.25 -0.04 1.79 2.02 1ry2A1 LYS 238 HG2 0.03 0.03 0.08 -0.04 1.46 1.55 1ry2A1 LYS 238 HG3 0.04 0.18 0.20 -0.04 1.46 1.84 1ry2A1 LYS 238 HD2 0.03 -0.03 0.09 -0.04 1.69 1.74 1ry2A1 LYS 238 HD3 0.03 -0.01 0.08 -0.04 1.68 1.74 1ry2A1 LYS 238 HE2 0.04 -0.03 0.06 -0.04 2.99 3.02 1ry2A1 LYS 238 HE3 0.05 0.05 0.10 -0.04 2.99 3.16 1ry2A1 VAL 239 H 0.03 0.14 -0.02 -0.55 8.24 7.84 1ry2A1 VAL 239 HA 0.06 0.31 1.01 -0.75 4.13 4.75 1ry2A1 VAL 239 HB 0.07 -0.01 0.01 -0.04 2.12 2.14 1ry2A1 VAL 239 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 1ry2A1 VAL 239 HG23 0.04 -0.04 -0.07 -0.04 0.95 0.83 1ry2A1 VAL 240 H 0.07 0.34 0.24 -0.55 8.24 8.34 1ry2A1 VAL 240 HA 0.05 0.28 0.90 -0.75 4.13 4.60 1ry2A1 VAL 240 HB 0.04 -0.05 0.00 -0.04 2.12 2.07 1ry2A1 VAL 240 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1ry2A1 VAL 240 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 1ry2A1 ILE 241 H 0.09 0.30 0.19 -0.55 8.25 8.28 1ry2A1 ILE 241 HA 0.14 0.26 0.93 -0.75 4.18 4.76 1ry2A1 ILE 241 HB 0.09 -0.09 0.10 -0.04 1.89 1.94 1ry2A1 ILE 241 HG12 0.08 0.01 -0.58 -0.04 1.49 0.96 1ry2A1 ILE 241 HG13 0.08 -0.01 -0.21 -0.04 1.21 1.04 1ry2A1 ILE 241 HG23 0.23 -0.01 -0.07 -0.04 0.93 1.04 1ry2A1 ILE 241 HD13 0.10 0.06 -0.07 -0.04 0.88 0.93 1ry2A1 THR 242 H 0.15 0.63 0.34 -0.55 8.28 8.85 1ry2A1 THR 242 HA 0.10 0.25 0.68 -0.75 4.39 4.67 1ry2A1 THR 242 HB 0.13 -0.02 -0.04 -0.04 4.32 4.34 1ry2A1 THR 242 HG23 0.24 0.01 0.15 -0.04 1.22 1.58 1ry2A1 THR 243 H 0.08 0.23 0.23 -0.55 8.28 8.26 1ry2A1 THR 243 HA -0.03 0.22 0.93 -0.75 4.39 4.75 1ry2A1 THR 243 HB -0.13 -0.19 0.34 -0.04 4.32 4.30 1ry2A1 THR 243 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 1ry2A1 ASP 244 H -0.11 0.05 0.29 -0.55 8.40 8.08 1ry2A1 ASP 244 HA 0.03 0.18 0.71 -0.75 4.63 4.80 1ry2A1 ASP 244 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 1ry2A1 ASP 244 HB3 -0.02 0.15 0.12 -0.04 2.70 2.90 1ry2A1 GLU 245 H -0.06 0.14 0.29 -0.55 8.60 8.42 1ry2A1 GLU 245 HA 0.00 0.21 0.81 -0.75 4.29 4.56 1ry2A1 GLU 245 HB2 -0.03 -0.08 -0.04 -0.04 2.09 1.89 1ry2A1 GLU 245 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 1ry2A1 GLU 245 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1ry2A1 GLU 245 HG3 -0.01 -0.12 -0.50 -0.04 2.34 1.67 1ry2A1 SER 246 H -0.02 0.36 0.33 -0.55 8.46 8.58 1ry2A1 SER 246 HA -0.04 0.13 0.95 -0.75 4.49 4.79 1ry2A1 SER 246 HB2 -0.04 0.07 0.16 -0.04 3.95 4.10 1ry2A1 SER 246 HB3 -0.05 0.07 -0.04 -0.04 3.93 3.87 1ry2A1 ASN 247 H -0.02 0.18 0.08 -0.55 8.53 8.22 1ry2A1 ASN 247 HA -0.05 0.13 0.36 -0.75 4.76 4.44 1ry2A1 ASN 247 HB2 -0.02 -0.00 0.02 -0.04 2.88 2.83 1ry2A1 ASN 247 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.89 1ry2A1 ASN 247 HD21 -0.03 0.06 -0.18 -0.04 7.03 6.84 1ry2A1 ASN 247 HD22 0.01 -0.05 -0.13 -0.04 7.74 7.52 1ry2A1 ARG 248 H -0.09 1.00 0.31 -0.55 8.46 9.12 1ry2A1 ARG 248 HA -0.12 0.25 1.04 -0.75 4.34 4.76 1ry2A1 ARG 248 HB2 -0.07 0.13 0.12 -0.04 1.90 2.04 1ry2A1 ARG 248 HB3 -0.09 -0.01 -0.05 -0.04 1.80 1.61 1ry2A1 ARG 248 HG2 -0.06 -0.06 -0.22 -0.04 1.67 1.29 1ry2A1 ARG 248 HG3 -0.05 -0.02 -0.05 -0.04 1.67 1.50 1ry2A1 ARG 248 HD2 -0.12 0.23 0.21 -0.04 3.22 3.49 1ry2A1 ARG 248 HD3 -0.08 -0.08 -0.00 -0.04 3.22 3.01 1ry2A1 GLY 249 H -0.17 0.21 0.19 -0.55 8.43 8.12 1ry2A1 GLY 249 HA2 -0.23 -0.02 0.37 -0.51 4.01 3.62 1ry2A1 GLY 249 HA3 -0.20 0.07 0.34 -0.51 4.01 3.72 1ry2A1 GLY 250 H -0.45 -0.07 -0.89 -0.55 8.43 6.48 1ry2A1 GLY 250 HA2 -0.43 -0.04 0.12 -0.51 4.01 3.16 1ry2A1 GLY 250 HA3 -0.85 0.19 0.66 -0.51 4.01 3.50 1ry2A1 LYS 251 H -0.20 0.42 -0.09 -0.55 8.42 7.99 1ry2A1 LYS 251 HA -0.08 0.13 0.92 -0.75 4.32 4.54 1ry2A1 LYS 251 HB2 -0.10 0.06 0.14 -0.04 1.87 1.94 1ry2A1 LYS 251 HB3 -0.06 0.03 0.03 -0.04 1.79 1.75 1ry2A1 LYS 251 HG2 -0.07 0.05 -0.10 -0.04 1.46 1.30 1ry2A1 LYS 251 HG3 -0.13 0.03 -0.40 -0.04 1.46 0.92 1ry2A1 LYS 251 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.50 1ry2A1 LYS 251 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1ry2A1 LYS 251 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.86 1ry2A1 LYS 251 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1ry2A1 VAL 252 H -0.04 0.16 0.10 -0.55 8.24 7.91 1ry2A1 VAL 252 HA -0.04 0.02 0.29 -0.75 4.13 3.65 1ry2A1 VAL 252 HB -0.02 -0.09 -0.06 -0.04 2.12 1.91 1ry2A1 VAL 252 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.90 1ry2A1 VAL 252 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1ry2A1 ILE 253 H -0.02 -0.07 0.22 -0.55 8.25 7.83 1ry2A1 ILE 253 HA -0.00 0.20 0.94 -0.75 4.18 4.57 1ry2A1 ILE 253 HB -0.02 -0.09 0.21 -0.04 1.89 1.95 1ry2A1 ILE 253 HG12 -0.02 0.05 -0.10 -0.04 1.49 1.38 1ry2A1 ILE 253 HG13 -0.04 0.21 -0.27 -0.04 1.21 1.07 1ry2A1 ILE 253 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 1ry2A1 ILE 253 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.79 1ry2A1 GLU 254 H 0.02 0.25 0.12 -0.55 8.60 8.44 1ry2A1 GLU 254 HA 0.03 0.07 0.72 -0.75 4.29 4.35 1ry2A1 GLU 254 HB2 0.03 0.06 0.23 -0.04 2.09 2.37 1ry2A1 GLU 254 HB3 0.03 -0.11 0.11 -0.04 1.99 1.98 1ry2A1 GLU 254 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1ry2A1 GLU 254 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1ry2A1 THR 255 H 0.06 0.25 0.26 -0.55 8.28 8.30 1ry2A1 THR 255 HA 0.27 0.22 0.71 -0.75 4.39 4.84 1ry2A1 THR 255 HB 0.39 0.09 -0.00 -0.04 4.32 4.75 1ry2A1 THR 255 HG23 0.02 0.05 -0.11 -0.04 1.22 1.14 1ry2A1 LYS 256 H 0.07 0.31 0.21 -0.55 8.42 8.45 1ry2A1 LYS 256 HA 0.07 0.10 0.38 -0.75 4.32 4.12 1ry2A1 LYS 256 HB2 0.07 0.07 0.27 -0.04 1.87 2.24 1ry2A1 LYS 256 HB3 0.06 -0.03 0.21 -0.04 1.79 1.99 1ry2A1 LYS 256 HG2 0.12 0.12 -0.03 -0.04 1.46 1.63 1ry2A1 LYS 256 HG3 0.08 -0.06 -0.18 -0.04 1.46 1.27 1ry2A1 LYS 256 HD2 0.07 -0.06 0.04 -0.04 1.69 1.69 1ry2A1 LYS 256 HD3 0.12 -0.01 -0.08 -0.04 1.68 1.67 1ry2A1 LYS 256 HE2 0.22 0.10 -0.08 -0.04 2.99 3.19 1ry2A1 LYS 256 HE3 0.10 -0.05 -0.22 -0.04 2.99 2.78 1ry2A1 ARG 257 H 0.05 0.02 -0.42 -0.55 8.46 7.56 1ry2A1 ARG 257 HA 0.02 0.08 0.38 -0.75 4.34 4.07 1ry2A1 ARG 257 HB2 0.03 0.00 0.07 -0.04 1.90 1.96 1ry2A1 ARG 257 HB3 0.04 0.01 -0.01 -0.04 1.80 1.80 1ry2A1 ARG 257 HG2 0.02 0.03 -0.03 -0.04 1.67 1.64 1ry2A1 ARG 257 HG3 0.01 0.00 -0.29 -0.04 1.67 1.35 1ry2A1 ARG 257 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1ry2A1 ARG 257 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 1ry2A1 ILE 258 H 0.05 0.21 -0.28 -0.55 8.25 7.68 1ry2A1 ILE 258 HA -0.01 -0.06 0.34 -0.75 4.18 3.70 1ry2A1 ILE 258 HB 0.09 0.11 0.16 -0.04 1.89 2.20 1ry2A1 ILE 258 HG12 0.04 -0.14 0.07 -0.04 1.49 1.43 1ry2A1 ILE 258 HG13 0.08 0.33 0.20 -0.04 1.21 1.78 1ry2A1 ILE 258 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.63 1ry2A1 ILE 258 HD13 0.16 -0.01 -0.04 -0.04 0.88 0.95 1ry2A1 VAL 259 H -0.03 0.59 -0.36 -0.55 8.24 7.89 1ry2A1 VAL 259 HA -0.19 0.02 0.37 -0.75 4.13 3.58 1ry2A1 VAL 259 HB -0.01 0.08 0.06 -0.04 2.12 2.21 1ry2A1 VAL 259 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1ry2A1 VAL 259 HG23 -0.02 0.11 -0.14 -0.04 0.95 0.86 1ry2A1 ASP 260 H -0.02 0.55 -0.08 -0.55 8.40 8.29 1ry2A1 ASP 260 HA -0.05 0.04 0.36 -0.75 4.63 4.23 1ry2A1 ASP 260 HB2 -0.02 0.07 0.15 -0.04 2.71 2.86 1ry2A1 ASP 260 HB3 -0.07 -0.03 -0.02 -0.04 2.70 2.54 1ry2A1 ASP 261 H -0.03 0.45 -0.10 -0.55 8.40 8.17 1ry2A1 ASP 261 HA -0.03 0.05 0.37 -0.75 4.63 4.26 1ry2A1 ASP 261 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 1ry2A1 ASP 261 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 1ry2A1 ALA 262 H -0.06 0.37 -0.32 -0.55 8.40 7.84 1ry2A1 ALA 262 HA -0.04 0.01 0.39 -0.75 4.34 3.94 1ry2A1 ALA 262 HB3 -0.09 0.01 0.14 -0.04 1.41 1.43 1ry2A1 LEU 263 H -0.06 0.53 -0.08 -0.55 8.37 8.22 1ry2A1 LEU 263 HA -0.04 0.00 0.47 -0.75 4.35 4.03 1ry2A1 LEU 263 HB2 -0.05 0.01 0.04 -0.04 1.64 1.60 1ry2A1 LEU 263 HB3 -0.04 0.05 0.10 -0.04 1.64 1.70 1ry2A1 LEU 263 HG -0.05 0.13 -0.01 -0.04 1.64 1.67 1ry2A1 LEU 263 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1ry2A1 LEU 263 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1ry2A1 ARG 264 H -0.04 0.36 -0.79 -0.55 8.46 7.44 1ry2A1 ARG 264 HA -0.04 0.06 0.47 -0.75 4.34 4.08 1ry2A1 ARG 264 HB2 -0.03 0.11 0.05 -0.04 1.90 1.98 1ry2A1 ARG 264 HB3 -0.03 -0.09 0.11 -0.04 1.80 1.76 1ry2A1 ARG 264 HG2 -0.05 -0.08 -0.02 -0.04 1.67 1.48 1ry2A1 ARG 264 HG3 -0.05 0.37 0.09 -0.04 1.67 2.05 1ry2A1 ARG 264 HD2 -0.03 0.02 0.06 -0.04 3.22 3.23 1ry2A1 ARG 264 HD3 -0.03 -0.06 -0.00 -0.04 3.22 3.08 1ry2A1 GLU 265 H -0.03 0.29 -0.35 -0.55 8.60 7.97 1ry2A1 GLU 265 HA -0.02 0.17 0.77 -0.75 4.29 4.46 1ry2A1 GLU 265 HB2 -0.02 0.05 0.02 -0.04 2.09 2.10 1ry2A1 GLU 265 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 1ry2A1 GLU 265 HG2 -0.02 0.12 -0.19 -0.04 2.34 2.22 1ry2A1 GLU 265 HG3 -0.02 -0.01 -0.32 -0.04 2.34 1.94 1ry2A1 THR 266 H -0.02 0.16 -0.16 -0.55 8.28 7.71 1ry2A1 THR 266 HA -0.01 0.19 0.90 -0.75 4.39 4.72 1ry2A1 THR 266 HB -0.02 0.01 0.17 -0.04 4.32 4.44 1ry2A1 THR 266 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.02 1ry2A1 PRO 267 HA -0.01 0.10 0.33 -0.51 4.44 4.34 1ry2A1 PRO 267 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 1ry2A1 PRO 267 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 1ry2A1 PRO 267 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1ry2A1 PRO 267 HG3 -0.01 0.03 -0.07 -0.04 2.03 1.94 1ry2A1 PRO 267 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 1ry2A1 PRO 267 HD3 -0.00 0.74 0.04 -0.04 3.65 4.39 1ry2A1 GLY 268 H 0.00 0.07 -0.25 -0.55 8.43 7.71 1ry2A1 GLY 268 HA2 0.00 0.14 0.54 -0.51 4.01 4.18 1ry2A1 GLY 268 HA3 0.01 -0.00 0.21 -0.51 4.01 3.72 1ry2A1 VAL 269 H -0.01 0.27 -0.39 -0.55 8.24 7.56 1ry2A1 VAL 269 HA -0.00 0.14 0.62 -0.75 4.13 4.14 1ry2A1 VAL 269 HB -0.02 0.09 0.11 -0.04 2.12 2.26 1ry2A1 VAL 269 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 1ry2A1 VAL 269 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.74 1ry2A1 ARG 270 H -0.01 0.72 0.51 -0.55 8.46 9.12 1ry2A1 ARG 270 HA -0.13 0.03 0.62 -0.75 4.34 4.10 1ry2A1 ARG 270 HB2 -0.05 -0.03 0.12 -0.04 1.90 1.90 1ry2A1 ARG 270 HB3 -0.01 0.07 0.24 -0.04 1.80 2.06 1ry2A1 ARG 270 HG2 -0.38 0.02 -0.25 -0.04 1.67 1.02 1ry2A1 ARG 270 HG3 -0.19 -0.09 0.01 -0.04 1.67 1.36 1ry2A1 ARG 270 HD2 0.10 -0.03 -0.03 -0.04 3.22 3.22 1ry2A1 ARG 270 HD3 0.02 -0.08 0.02 -0.04 3.22 3.14 1ry2A1 HIS 271 H 0.04 0.28 0.31 -0.55 8.41 8.50 1ry2A1 HIS 271 HA -0.01 0.30 0.97 -0.75 4.63 5.13 1ry2A1 HIS 271 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 1ry2A1 HIS 271 HB3 0.02 -0.11 0.04 -0.04 3.20 3.10 1ry2A1 HIS 271 HD2 -0.00 0.25 0.22 -0.04 6.97 7.39 1ry2A1 HIS 271 HE1 0.02 -0.07 -0.03 -0.04 7.75 7.62 1ry2A1 VAL 272 H 0.15 0.62 0.18 -0.55 8.24 8.63 1ry2A1 VAL 272 HA 0.08 0.09 0.77 -0.75 4.13 4.32 1ry2A1 VAL 272 HB 0.01 -0.10 -0.04 -0.04 2.12 1.95 1ry2A1 VAL 272 HG13 0.07 -0.03 -0.30 -0.04 0.97 0.66 1ry2A1 VAL 272 HG23 0.00 0.01 -0.38 -0.04 0.95 0.55 1ry2A1 LEU 273 H 0.12 0.71 0.26 -0.55 8.37 8.91 1ry2A1 LEU 273 HA 0.18 0.14 0.75 -0.75 4.35 4.66 1ry2A1 LEU 273 HB2 0.10 0.08 0.02 -0.04 1.64 1.80 1ry2A1 LEU 273 HB3 0.18 -0.01 0.21 -0.04 1.64 1.98 1ry2A1 LEU 273 HG 0.42 -0.12 -0.26 -0.04 1.64 1.63 1ry2A1 LEU 273 HD13 0.11 0.02 -0.27 -0.04 0.93 0.75 1ry2A1 LEU 273 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 1ry2A1 VAL 274 H 0.29 0.70 0.33 -0.55 8.24 9.01 1ry2A1 VAL 274 HA 0.19 0.25 0.92 -0.75 4.13 4.73 1ry2A1 VAL 274 HB 0.34 0.04 0.11 -0.04 2.12 2.57 1ry2A1 VAL 274 HG13 0.12 -0.04 -0.35 -0.04 0.97 0.66 1ry2A1 VAL 274 HG23 0.21 0.05 -0.29 -0.04 0.95 0.88 1ry2A1 TYR 275 H 0.15 0.81 0.36 -0.55 8.29 9.06 1ry2A1 TYR 275 HA 0.04 -0.01 0.91 -0.75 4.56 4.75 1ry2A1 TYR 275 HB2 -0.92 0.04 0.05 -0.04 3.06 2.19 1ry2A1 TYR 275 HB3 -0.40 0.13 0.19 -0.04 2.98 2.86 1ry2A1 TYR 275 HD2 -0.49 -0.04 -0.02 -0.04 7.15 6.56 1ry2A1 TYR 275 HE2 -0.25 0.02 -0.03 -0.04 6.85 6.55 1ry2A1 ARG 276 H -0.09 0.19 0.15 -0.55 8.46 8.15 1ry2A1 ARG 276 HA -0.24 -0.17 0.56 -0.75 4.34 3.73 1ry2A1 ARG 276 HB2 -0.15 0.11 0.20 -0.04 1.90 2.02 1ry2A1 ARG 276 HB3 -0.14 -0.10 0.12 -0.04 1.80 1.64 1ry2A1 ARG 276 HG2 -0.10 0.03 0.04 -0.04 1.67 1.59 1ry2A1 ARG 276 HG3 -0.04 -0.01 0.17 -0.04 1.67 1.74 1ry2A1 ARG 276 HD2 -0.13 0.04 0.06 -0.04 3.22 3.15 1ry2A1 ARG 276 HD3 -0.07 0.02 0.08 -0.04 3.22 3.21 1ry2A1 LYS 277 H -0.37 -0.12 0.46 -0.55 8.42 7.83 1ry2A1 LYS 277 HA -0.61 0.27 0.83 -0.75 4.32 4.05 1ry2A1 LYS 277 HB2 -0.45 0.05 0.18 -0.04 1.87 1.61 1ry2A1 LYS 277 HB3 -0.21 -0.01 0.28 -0.04 1.79 1.81 1ry2A1 LYS 277 HG2 -0.07 0.04 -0.01 -0.04 1.46 1.38 1ry2A1 LYS 277 HG3 -0.02 0.02 0.10 -0.04 1.46 1.52 1ry2A1 LYS 277 HD2 -0.02 -0.00 0.10 -0.04 1.69 1.72 1ry2A1 LYS 277 HD3 -0.05 0.02 0.12 -0.04 1.68 1.73 1ry2A1 LYS 277 HE2 0.09 0.04 0.05 -0.04 2.99 3.12 1ry2A1 LYS 277 HE3 0.04 -0.02 0.08 -0.04 2.99 3.04 1ry2A1 THR 278 H -0.15 -0.22 0.19 -0.55 8.28 7.55 1ry2A1 THR 278 HA -0.06 0.39 1.06 -0.75 4.39 5.02 1ry2A1 THR 278 HB -0.04 0.13 -0.05 -0.04 4.32 4.32 1ry2A1 THR 278 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.00 1ry2A1 ASN 279 H -0.10 -0.22 0.05 -0.55 8.53 7.71 1ry2A1 ASN 279 HA -0.07 -0.00 0.30 -0.75 4.76 4.23 1ry2A1 ASN 279 HB2 -0.05 -0.01 -0.26 -0.04 2.88 2.53 1ry2A1 ASN 279 HB3 -0.03 0.19 0.52 -0.04 2.79 3.42 1ry2A1 ASN 279 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 1ry2A1 ASN 279 HD22 -0.02 0.03 0.09 -0.04 7.74 7.80 1ry2A1 ASN 280 H -0.06 -0.21 0.09 -0.55 8.53 7.81 1ry2A1 ASN 280 HA -0.03 0.05 0.23 -0.75 4.76 4.26 1ry2A1 ASN 280 HB2 -0.00 0.04 0.01 -0.04 2.88 2.89 1ry2A1 ASN 280 HB3 -0.03 -0.11 0.13 -0.04 2.79 2.73 1ry2A1 ASN 280 HD21 -0.07 0.13 -0.06 -0.04 7.03 6.99 1ry2A1 ASN 280 HD22 -0.06 -0.24 -0.05 -0.04 7.74 7.35 1ry2A1 PRO 281 HA -0.01 0.19 0.57 -0.51 4.44 4.69 1ry2A1 PRO 281 HB2 0.00 0.03 0.18 -0.04 2.28 2.45 1ry2A1 PRO 281 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1ry2A1 PRO 281 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 1ry2A1 PRO 281 HG3 -0.01 0.10 -0.09 -0.04 2.03 1.99 1ry2A1 PRO 281 HD2 0.00 0.10 0.00 -0.04 3.68 3.74 1ry2A1 PRO 281 HD3 -0.01 -0.03 0.07 -0.04 3.65 3.63 1ry2A1 SER 282 H -0.01 0.34 -0.31 -0.55 8.46 7.94 1ry2A1 SER 282 HA 0.00 0.06 0.23 -0.75 4.49 4.03 1ry2A1 SER 282 HB2 0.00 -0.03 -0.12 -0.04 3.95 3.76 1ry2A1 SER 282 HB3 0.01 0.21 0.15 -0.04 3.93 4.26 1ry2A1 VAL 283 H 0.01 -0.04 -0.19 -0.55 8.24 7.48 1ry2A1 VAL 283 HA 0.05 0.11 0.54 -0.75 4.13 4.07 1ry2A1 VAL 283 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 1ry2A1 VAL 283 HG13 0.07 0.06 -0.05 -0.04 0.97 1.01 1ry2A1 VAL 283 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.83 1ry2A1 ALA 284 H 0.10 0.04 0.07 -0.55 8.40 8.06 1ry2A1 ALA 284 HA 0.19 0.12 0.27 -0.75 4.34 4.17 1ry2A1 ALA 284 HB3 0.20 0.00 0.01 -0.04 1.41 1.58 1ry2A1 PHE 285 H 0.29 0.28 -0.04 -0.55 8.34 8.31 1ry2A1 PHE 285 HA 0.12 -0.01 0.39 -0.75 4.62 4.36 1ry2A1 PHE 285 HB2 0.04 0.14 -0.21 -0.04 3.15 3.07 1ry2A1 PHE 285 HB3 -0.00 0.02 -0.01 -0.04 3.06 3.03 1ry2A1 PHE 285 HD2 0.04 0.02 -0.11 -0.04 7.28 7.18 1ry2A1 PHE 285 HE2 0.06 0.07 -0.19 -0.04 7.38 7.27 1ry2A1 PHE 285 HZ 0.06 -0.11 -0.49 -0.04 7.32 6.74 1ry2A1 HIS 286 H -0.12 0.05 0.12 -0.55 8.41 7.92 1ry2A1 HIS 286 HA 0.01 0.38 1.50 -0.75 4.63 5.76 1ry2A1 HIS 286 HB2 -0.07 -0.02 0.05 -0.04 3.26 3.19 1ry2A1 HIS 286 HB3 -0.03 0.06 -0.06 -0.04 3.20 3.13 1ry2A1 HIS 286 HD2 0.00 0.03 -0.02 -0.04 6.97 6.94 1ry2A1 HIS 286 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 1ry2A1 ALA 287 H -0.11 -0.06 0.20 -0.55 8.40 7.89 1ry2A1 ALA 287 HA 0.01 0.25 0.77 -0.75 4.34 4.61 1ry2A1 ALA 287 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1ry2A1 PRO 288 HA 0.06 0.16 0.53 -0.51 4.44 4.68 1ry2A1 PRO 288 HB2 0.09 0.11 0.11 -0.04 2.28 2.55 1ry2A1 PRO 288 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 1ry2A1 PRO 288 HG2 -0.01 0.09 -0.00 -0.04 2.03 2.07 1ry2A1 PRO 288 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1ry2A1 PRO 288 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1ry2A1 PRO 288 HD3 0.02 0.11 0.17 -0.04 3.65 3.91 1ry2A1 ARG 289 H -0.05 -0.20 -0.67 -0.55 8.46 6.99 1ry2A1 ARG 289 HA -0.13 0.34 0.52 -0.75 4.34 4.32 1ry2A1 ARG 289 HB2 -0.08 0.03 0.06 -0.04 1.90 1.87 1ry2A1 ARG 289 HB3 -0.09 -0.28 0.07 -0.04 1.80 1.47 1ry2A1 ARG 289 HG2 -0.05 -0.15 -0.35 -0.04 1.67 1.08 1ry2A1 ARG 289 HG3 -0.11 0.35 -0.18 -0.04 1.67 1.70 1ry2A1 ARG 289 HD2 -0.06 0.12 -0.19 -0.04 3.22 3.05 1ry2A1 ARG 289 HD3 -0.07 -0.01 -0.08 -0.04 3.22 3.03 1ry2A1 ASP 290 H -0.21 -0.14 0.01 -0.55 8.40 7.50 1ry2A1 ASP 290 HA -0.12 0.21 0.68 -0.75 4.63 4.64 1ry2A1 ASP 290 HB2 -0.92 -0.21 0.17 -0.04 2.71 1.71 1ry2A1 ASP 290 HB3 -2.21 0.03 -0.07 -0.04 2.70 0.41 1ry2A1 LEU 291 H 0.12 0.64 0.44 -0.55 8.37 9.01 1ry2A1 LEU 291 HA 0.29 0.17 0.85 -0.75 4.35 4.91 1ry2A1 LEU 291 HB2 0.10 -0.09 -0.02 -0.04 1.64 1.59 1ry2A1 LEU 291 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.66 1ry2A1 LEU 291 HG 0.10 0.10 -0.52 -0.04 1.64 1.28 1ry2A1 LEU 291 HD13 -0.30 0.01 -0.16 -0.04 0.93 0.44 1ry2A1 LEU 291 HD23 0.06 0.05 -0.03 -0.04 0.89 0.92 1ry2A1 ASP 292 H 0.24 0.21 0.15 -0.55 8.40 8.45 1ry2A1 ASP 292 HA 0.23 0.26 1.02 -0.75 4.63 5.38 1ry2A1 ASP 292 HB2 -0.05 0.11 0.09 -0.04 2.71 2.81 1ry2A1 ASP 292 HB3 0.07 -0.00 0.18 -0.04 2.70 2.90 1ry2A1 TRP 293 H 0.39 0.68 0.33 -0.55 7.97 8.82 1ry2A1 TRP 293 HA 0.07 0.13 0.34 -0.75 4.62 4.41 1ry2A1 TRP 293 HB2 0.15 0.04 -0.16 -0.04 3.23 3.22 1ry2A1 TRP 293 HB3 0.21 -0.15 0.27 -0.04 3.23 3.52 1ry2A1 TRP 293 HD1 0.09 -0.02 -0.26 -0.04 7.22 6.99 1ry2A1 TRP 293 HE1 -0.13 0.03 -0.08 -0.04 10.20 9.98 1ry2A1 TRP 293 HE3 0.04 0.00 -0.13 -0.04 7.59 7.47 1ry2A1 TRP 293 HZ2 -0.19 -0.01 -0.06 -0.04 7.44 7.14 1ry2A1 TRP 293 HZ3 -0.05 0.05 -0.07 -0.04 7.13 7.02 1ry2A1 TRP 293 HH2 -0.13 0.07 -0.03 -0.04 7.19 7.06 1ry2A1 ALA 294 H 0.39 0.05 0.02 -0.55 8.40 8.32 1ry2A1 ALA 294 HA 0.20 0.12 0.44 -0.75 4.34 4.34 1ry2A1 ALA 294 HB3 0.17 0.01 0.07 -0.04 1.41 1.63 1ry2A1 THR 295 H 0.09 -0.04 -0.20 -0.55 8.28 7.57 1ry2A1 THR 295 HA 0.01 0.07 0.32 -0.75 4.39 4.03 1ry2A1 THR 295 HB 0.06 -0.02 0.13 -0.04 4.32 4.44 1ry2A1 THR 295 HG23 0.01 0.03 -0.11 -0.04 1.22 1.12 1ry2A1 GLU 296 H 0.03 0.52 -0.19 -0.55 8.60 8.41 1ry2A1 GLU 296 HA -0.03 0.09 0.47 -0.75 4.29 4.06 1ry2A1 GLU 296 HB2 -0.03 0.02 0.06 -0.04 2.09 2.10 1ry2A1 GLU 296 HB3 0.07 -0.01 -0.01 -0.04 1.99 2.00 1ry2A1 GLU 296 HG2 0.07 0.17 0.02 -0.04 2.34 2.56 1ry2A1 GLU 296 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 1ry2A1 LYS 297 H -0.13 0.56 -0.03 -0.55 8.42 8.27 1ry2A1 LYS 297 HA -0.08 0.06 0.32 -0.75 4.32 3.86 1ry2A1 LYS 297 HB2 -0.23 0.10 0.21 -0.04 1.87 1.92 1ry2A1 LYS 297 HB3 -0.13 -0.01 -0.04 -0.04 1.79 1.57 1ry2A1 LYS 297 HG2 -0.33 -0.01 -0.10 -0.04 1.46 0.98 1ry2A1 LYS 297 HG3 -0.73 -0.02 -0.04 -0.04 1.46 0.63 1ry2A1 LYS 297 HD2 -0.81 -0.03 -0.06 -0.04 1.69 0.74 1ry2A1 LYS 297 HD3 -1.05 -0.08 -0.10 -0.04 1.68 0.40 1ry2A1 LYS 297 HE2 -0.10 0.06 -0.04 -0.04 2.99 2.86 1ry2A1 LYS 297 HE3 0.08 -0.07 -0.04 -0.04 2.99 2.92 1ry2A1 LYS 298 H -0.06 0.40 -0.12 -0.55 8.42 8.09 1ry2A1 LYS 298 HA -0.05 0.00 0.27 -0.75 4.32 3.79 1ry2A1 LYS 298 HB2 -0.06 0.12 -0.02 -0.04 1.87 1.87 1ry2A1 LYS 298 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 1ry2A1 LYS 298 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.37 1ry2A1 LYS 298 HG3 -0.01 0.13 0.12 -0.04 1.46 1.66 1ry2A1 LYS 298 HD2 0.01 -0.13 -0.07 -0.04 1.69 1.47 1ry2A1 LYS 298 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1ry2A1 LYS 298 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1ry2A1 LYS 298 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1ry2A1 LYS 299 H -0.23 0.37 -0.83 -0.55 8.42 7.17 1ry2A1 LYS 299 HA -0.26 0.04 0.60 -0.75 4.32 3.94 1ry2A1 LYS 299 HB2 -1.04 0.12 0.09 -0.04 1.87 0.99 1ry2A1 LYS 299 HB3 -0.56 -0.10 0.07 -0.04 1.79 1.16 1ry2A1 LYS 299 HG2 -0.19 -0.09 -0.08 -0.04 1.46 1.05 1ry2A1 LYS 299 HG3 -0.21 0.17 0.15 -0.04 1.46 1.52 1ry2A1 LYS 299 HD2 -0.18 -0.06 0.01 -0.04 1.69 1.42 1ry2A1 LYS 299 HD3 -0.10 -0.05 -0.02 -0.04 1.68 1.47 1ry2A1 LYS 299 HE2 -0.10 -0.02 0.04 -0.04 2.99 2.88 1ry2A1 LYS 299 HE3 -0.17 0.01 -0.00 -0.04 2.99 2.78 1ry2A1 TYR 300 H -0.20 0.47 0.07 -0.55 8.29 8.08 1ry2A1 TYR 300 HA -0.08 0.07 0.85 -0.75 4.56 4.65 1ry2A1 TYR 300 HB2 -0.11 0.06 0.17 -0.04 3.06 3.13 1ry2A1 TYR 300 HB3 -0.11 -0.03 0.08 -0.04 2.98 2.88 1ry2A1 TYR 300 HD2 -0.13 0.06 0.01 -0.04 7.15 7.04 1ry2A1 TYR 300 HE2 -0.14 -0.05 -0.08 -0.04 6.85 6.54 1ry2A1 LYS 301 H 0.10 0.06 0.14 -0.55 8.42 8.16 1ry2A1 LYS 301 HA 0.04 0.06 0.36 -0.75 4.32 4.02 1ry2A1 LYS 301 HB2 0.09 -0.15 0.18 -0.04 1.87 1.95 1ry2A1 LYS 301 HB3 0.06 0.01 0.14 -0.04 1.79 1.97 1ry2A1 LYS 301 HG2 0.10 -0.05 0.09 -0.04 1.46 1.56 1ry2A1 LYS 301 HG3 0.13 0.25 -0.03 -0.04 1.46 1.78 1ry2A1 LYS 301 HD2 0.13 -0.07 0.06 -0.04 1.69 1.77 1ry2A1 LYS 301 HD3 0.09 -0.03 0.07 -0.04 1.68 1.77 1ry2A1 LYS 301 HE2 0.20 -0.00 0.07 -0.04 2.99 3.23 1ry2A1 LYS 301 HE3 0.21 0.09 0.08 -0.04 2.99 3.32 1ry2A1 THR 302 H 0.08 0.05 0.14 -0.55 8.28 8.00 1ry2A1 THR 302 HA 0.05 0.31 0.79 -0.75 4.39 4.78 1ry2A1 THR 302 HB 0.07 -0.06 0.11 -0.04 4.32 4.40 1ry2A1 THR 302 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1ry2A1 TYR 303 H 0.18 0.05 -0.10 -0.55 8.29 7.87 1ry2A1 TYR 303 HA 0.07 0.25 0.96 -0.75 4.56 5.09 1ry2A1 TYR 303 HB2 0.05 -0.01 -0.07 -0.04 3.06 2.99 1ry2A1 TYR 303 HB3 0.06 -0.05 0.03 -0.04 2.98 2.98 1ry2A1 TYR 303 HD2 0.05 -0.00 -0.13 -0.04 7.15 7.03 1ry2A1 TYR 303 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1ry2A1 TYR 304 H -0.63 0.28 0.05 -0.55 8.29 7.43 1ry2A1 TYR 304 HA -0.29 0.13 0.65 -0.75 4.56 4.30 1ry2A1 TYR 304 HB2 -0.14 0.06 -0.27 -0.04 3.06 2.67 1ry2A1 TYR 304 HB3 -0.20 -0.04 -0.01 -0.04 2.98 2.68 1ry2A1 TYR 304 HD2 -0.09 -0.04 -0.04 -0.04 7.15 6.94 1ry2A1 TYR 304 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.66 1ry2A1 PRO 305 HA -0.22 -0.04 0.47 -0.51 4.44 4.14 1ry2A1 PRO 305 HB2 -0.17 0.15 0.02 -0.04 2.28 2.24 1ry2A1 PRO 305 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.98 1ry2A1 PRO 305 HG2 -0.61 0.08 0.06 -0.04 2.03 1.52 1ry2A1 PRO 305 HG3 -0.19 0.01 0.06 -0.04 2.03 1.86 1ry2A1 PRO 305 HD2 -0.69 0.11 0.18 -0.04 3.68 3.24 1ry2A1 PRO 305 HD3 -0.16 0.09 0.10 -0.04 3.65 3.64 1ry2A1 CYS 306 H -0.05 -0.01 0.16 -0.55 8.50 8.05 1ry2A1 CYS 306 HA -0.09 0.22 0.53 -0.75 4.58 4.49 1ry2A1 CYS 306 HB2 0.01 -0.05 0.02 -0.04 2.97 2.91 1ry2A1 CYS 306 HB3 0.02 -0.01 0.07 -0.04 2.97 3.01 1ry2A1 THR 307 H -0.04 0.50 0.27 -0.55 8.28 8.46 1ry2A1 THR 307 HA -0.06 0.19 0.98 -0.75 4.39 4.74 1ry2A1 THR 307 HB -0.03 -0.07 -0.09 -0.04 4.32 4.10 1ry2A1 THR 307 HG23 -0.03 0.04 -0.14 -0.04 1.22 1.05 1ry2A1 PRO 308 HA -0.02 0.04 0.37 -0.51 4.44 4.32 1ry2A1 PRO 308 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.20 1ry2A1 PRO 308 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.89 1ry2A1 PRO 308 HG2 -0.03 0.03 0.01 -0.04 2.03 2.00 1ry2A1 PRO 308 HG3 -0.05 -0.00 -0.06 -0.04 2.03 1.88 1ry2A1 PRO 308 HD2 -0.03 0.09 0.18 -0.04 3.68 3.87 1ry2A1 PRO 308 HD3 -0.05 0.34 0.07 -0.04 3.65 3.97 1ry2A1 VAL 309 H 0.00 0.43 0.39 -0.55 8.24 8.52 1ry2A1 VAL 309 HA 0.02 0.14 0.76 -0.75 4.13 4.29 1ry2A1 VAL 309 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 1ry2A1 VAL 309 HG13 -0.00 0.07 -0.17 -0.04 0.97 0.83 1ry2A1 VAL 309 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 1ry2A1 ASP 310 H 0.04 0.14 0.17 -0.55 8.40 8.20 1ry2A1 ASP 310 HA 0.11 0.31 0.71 -0.75 4.63 5.00 1ry2A1 ASP 310 HB2 0.06 0.06 0.11 -0.04 2.71 2.90 1ry2A1 ASP 310 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 1ry2A1 SER 311 H 0.22 0.90 0.34 -0.55 8.46 9.38 1ry2A1 SER 311 HA 0.18 -0.08 0.43 -0.75 4.49 4.26 1ry2A1 SER 311 HB2 0.63 -0.02 0.13 -0.04 3.95 4.64 1ry2A1 SER 311 HB3 0.33 0.01 0.24 -0.04 3.93 4.48 1ry2A1 GLU 312 H 0.12 0.06 -0.25 -0.55 8.60 7.98 1ry2A1 GLU 312 HA 0.06 0.07 0.71 -0.75 4.29 4.38 1ry2A1 GLU 312 HB2 0.05 -0.05 0.04 -0.04 2.09 2.10 1ry2A1 GLU 312 HB3 0.02 0.07 0.14 -0.04 1.99 2.18 1ry2A1 GLU 312 HG2 0.11 0.07 -0.07 -0.04 2.34 2.40 1ry2A1 GLU 312 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1ry2A1 ASP 313 H 0.04 0.60 -0.33 -0.55 8.40 8.16 1ry2A1 ASP 313 HA 0.00 0.09 0.58 -0.75 4.63 4.55 1ry2A1 ASP 313 HB2 0.02 0.14 0.14 -0.04 2.71 2.97 1ry2A1 ASP 313 HB3 -0.00 0.16 -0.04 -0.04 2.70 2.78 1ry2A1 PRO 314 HA -0.13 0.18 0.43 -0.51 4.44 4.41 1ry2A1 PRO 314 HB2 -0.12 0.03 -0.15 -0.04 2.28 2.00 1ry2A1 PRO 314 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.90 1ry2A1 PRO 314 HG2 -0.02 0.08 0.02 -0.04 2.03 2.07 1ry2A1 PRO 314 HG3 0.06 0.02 0.03 -0.04 2.03 2.10 1ry2A1 PRO 314 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1ry2A1 PRO 314 HD3 -0.00 0.12 0.18 -0.04 3.65 3.90 1ry2A1 LEU 315 H -0.25 0.55 0.16 -0.55 8.37 8.29 1ry2A1 LEU 315 HA -0.08 0.10 0.62 -0.75 4.35 4.23 1ry2A1 LEU 315 HB2 -0.10 -0.06 0.05 -0.04 1.64 1.49 1ry2A1 LEU 315 HB3 -0.29 0.05 0.10 -0.04 1.64 1.45 1ry2A1 LEU 315 HG 0.23 -0.04 -0.22 -0.04 1.64 1.58 1ry2A1 LEU 315 HD13 0.05 -0.01 0.07 -0.04 0.93 0.99 1ry2A1 LEU 315 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 1ry2A1 PHE 316 H -0.61 0.18 0.21 -0.55 8.34 7.57 1ry2A1 PHE 316 HA -0.30 0.12 0.57 -0.75 4.62 4.26 1ry2A1 PHE 316 HB2 -0.15 0.28 0.26 -0.04 3.15 3.51 1ry2A1 PHE 316 HB3 -0.94 -0.00 -0.17 -0.04 3.06 1.90 1ry2A1 PHE 316 HD2 -0.15 0.06 -0.33 -0.04 7.28 6.81 1ry2A1 PHE 316 HE2 -0.93 -0.01 -0.11 -0.04 7.38 6.29 1ry2A1 PHE 316 HZ -0.90 0.01 -0.05 -0.04 7.32 6.34 1ry2A1 LEU 317 H 0.21 0.71 0.33 -0.55 8.37 9.08 1ry2A1 LEU 317 HA -0.16 0.27 0.82 -0.75 4.35 4.53 1ry2A1 LEU 317 HB2 -0.20 0.05 -0.06 -0.04 1.64 1.39 1ry2A1 LEU 317 HB3 -0.18 -0.09 -0.16 -0.04 1.64 1.18 1ry2A1 LEU 317 HG -0.30 -0.01 -0.18 -0.04 1.64 1.10 1ry2A1 LEU 317 HD13 -0.40 0.05 -0.20 -0.04 0.93 0.34 1ry2A1 LEU 317 HD23 -1.17 0.00 -0.08 -0.04 0.89 -0.39 1ry2A1 LEU 318 H -0.02 0.48 0.07 -0.55 8.37 8.35 1ry2A1 LEU 318 HA 0.17 0.17 0.81 -0.75 4.35 4.75 1ry2A1 LEU 318 HB2 0.23 0.07 -0.16 -0.04 1.64 1.73 1ry2A1 LEU 318 HB3 0.19 -0.01 0.13 -0.04 1.64 1.90 1ry2A1 LEU 318 HG 0.06 -0.10 -0.15 -0.04 1.64 1.41 1ry2A1 LEU 318 HD13 0.05 0.07 0.01 -0.04 0.93 1.02 1ry2A1 LEU 318 HD23 -0.53 -0.06 -0.08 -0.04 0.89 0.18 1ry2A1 TYR 319 H 0.30 0.22 0.05 -0.55 8.29 8.31 1ry2A1 TYR 319 HA 0.12 0.47 0.68 -0.75 4.56 5.07 1ry2A1 TYR 319 HB2 0.11 -0.01 0.12 -0.04 3.06 3.24 1ry2A1 TYR 319 HB3 0.14 -0.01 -0.12 -0.04 2.98 2.94 1ry2A1 TYR 319 HD2 0.08 -0.01 -0.35 -0.04 7.15 6.83 1ry2A1 TYR 319 HE2 0.05 0.09 -0.11 -0.04 6.85 6.84 1ry2A1 THR 320 H 0.14 0.40 0.47 -0.55 8.28 8.75 1ry2A1 THR 320 HA 0.19 0.02 0.61 -0.75 4.39 4.46 1ry2A1 THR 320 HB 0.16 -0.01 0.24 -0.04 4.32 4.66 1ry2A1 THR 320 HG23 0.14 -0.04 0.01 -0.04 1.22 1.28 1ry2A1 SER 321 H 0.20 0.12 0.13 -0.55 8.46 8.36 1ry2A1 SER 321 HA 0.15 0.26 0.87 -0.75 4.49 5.02 1ry2A1 SER 321 HB2 0.23 -0.10 0.25 -0.04 3.95 4.30 1ry2A1 SER 321 HB3 0.14 0.04 0.13 -0.04 3.93 4.19 1ry2A1 GLY 322 H 0.10 0.18 -0.20 -0.55 8.43 7.95 1ry2A1 GLY 322 HA2 0.02 0.11 0.79 -0.51 4.01 4.42 1ry2A1 GLY 322 HA3 0.06 -0.07 0.35 -0.51 4.01 3.83 1ry2A1 SER 323 H 0.06 0.04 0.10 -0.55 8.46 8.11 1ry2A1 SER 323 HA 0.02 0.03 0.44 -0.75 4.49 4.23 1ry2A1 SER 323 HB2 0.03 -0.03 0.18 -0.04 3.95 4.09 1ry2A1 SER 323 HB3 0.04 -0.05 0.13 -0.04 3.93 4.01 1ry2A1 THR 324 H 0.02 0.04 0.14 -0.55 8.28 7.93 1ry2A1 THR 324 HA 0.02 0.11 0.46 -0.75 4.39 4.22 1ry2A1 THR 324 HB 0.01 0.00 0.08 -0.04 4.32 4.37 1ry2A1 THR 324 HG23 0.01 -0.00 0.00 -0.04 1.22 1.20 1ry2A1 GLY 325 H 0.03 0.04 0.02 -0.55 8.43 7.97 1ry2A1 GLY 325 HA2 0.03 -0.07 0.34 -0.51 4.01 3.81 1ry2A1 GLY 325 HA3 0.04 0.23 0.76 -0.51 4.01 4.52 1ry2A1 ALA 326 H 0.05 0.06 0.08 -0.55 8.40 8.04 1ry2A1 ALA 326 HA 0.07 0.01 0.35 -0.75 4.34 4.01 1ry2A1 ALA 326 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1ry2A1 PRO 327 HA 0.18 0.09 0.45 -0.51 4.44 4.66 1ry2A1 PRO 327 HB2 0.24 -0.02 -0.04 -0.04 2.28 2.42 1ry2A1 PRO 327 HB3 0.27 0.04 -0.05 -0.04 2.02 2.23 1ry2A1 PRO 327 HG2 0.09 -0.03 0.02 -0.04 2.03 2.08 1ry2A1 PRO 327 HG3 0.12 0.06 0.06 -0.04 2.03 2.22 1ry2A1 PRO 327 HD2 0.09 0.06 0.13 -0.04 3.68 3.91 1ry2A1 PRO 327 HD3 0.07 0.06 0.10 -0.04 3.65 3.84 1ry2A1 LYS 328 H 0.20 0.21 0.26 -0.55 8.42 8.54 1ry2A1 LYS 328 HA 0.16 0.21 0.76 -0.75 4.32 4.70 1ry2A1 LYS 328 HB2 0.14 -0.12 0.18 -0.04 1.87 2.03 1ry2A1 LYS 328 HB3 0.14 -0.03 -0.01 -0.04 1.79 1.85 1ry2A1 LYS 328 HG2 0.12 0.08 -0.06 -0.04 1.46 1.56 1ry2A1 LYS 328 HG3 0.14 0.06 0.04 -0.04 1.46 1.66 1ry2A1 LYS 328 HD2 0.18 -0.01 -0.05 -0.04 1.69 1.77 1ry2A1 LYS 328 HD3 0.10 0.05 -0.04 -0.04 1.68 1.75 1ry2A1 LYS 328 HE2 0.23 -0.06 0.05 -0.04 2.99 3.16 1ry2A1 LYS 328 HE3 0.28 0.00 0.01 -0.04 2.99 3.23 1ry2A1 GLY 329 H -0.02 0.25 0.07 -0.55 8.43 8.18 1ry2A1 GLY 329 HA2 -1.09 0.10 0.50 -0.51 4.01 3.00 1ry2A1 GLY 329 HA3 -0.67 0.09 0.31 -0.51 4.01 3.24 1ry2A1 VAL 330 H -0.11 0.43 -0.01 -0.55 8.24 7.99 1ry2A1 VAL 330 HA -0.08 0.11 0.52 -0.75 4.13 3.93 1ry2A1 VAL 330 HB -0.02 0.01 0.16 -0.04 2.12 2.22 1ry2A1 VAL 330 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.64 1ry2A1 VAL 330 HG23 0.07 0.00 0.09 -0.04 0.95 1.07 1ry2A1 GLN 331 H -0.22 0.55 0.38 -0.55 8.47 8.62 1ry2A1 GLN 331 HA -0.32 0.29 1.02 -0.75 4.36 4.59 1ry2A1 GLN 331 HB2 0.01 -0.03 0.01 -0.04 2.15 2.09 1ry2A1 GLN 331 HB3 -0.17 -0.14 0.06 -0.04 2.02 1.73 1ry2A1 GLN 331 HG2 -0.21 0.19 0.04 -0.04 2.40 2.38 1ry2A1 GLN 331 HG3 0.05 -0.01 -0.05 -0.04 2.39 2.34 1ry2A1 GLN 331 HE21 -0.07 0.04 -0.10 -0.04 6.97 6.81 1ry2A1 GLN 331 HE22 0.06 -0.05 -0.09 -0.04 7.69 7.57 1ry2A1 HIS 332 H -0.64 0.48 0.32 -0.55 8.41 8.02 1ry2A1 HIS 332 HA -0.35 0.10 0.97 -0.75 4.63 4.59 1ry2A1 HIS 332 HB2 -1.72 -0.05 0.11 -0.04 3.26 1.56 1ry2A1 HIS 332 HB3 -0.60 0.11 0.03 -0.04 3.20 2.70 1ry2A1 HIS 332 HD2 -0.33 -0.02 -0.12 -0.04 6.97 6.45 1ry2A1 HIS 332 HE1 0.12 0.13 -0.19 -0.04 7.75 7.76 1ry2A1 SER 333 H -0.09 0.17 0.08 -0.55 8.46 8.07 1ry2A1 SER 333 HA -0.09 0.19 0.25 -0.75 4.49 4.08 1ry2A1 SER 333 HB2 0.02 0.00 0.11 -0.04 3.95 4.05 1ry2A1 SER 333 HB3 -0.04 0.11 0.07 -0.04 3.93 4.03 1ry2A1 THR 334 H 0.01 0.37 0.12 -0.55 8.28 8.24 1ry2A1 THR 334 HA -0.03 0.12 0.79 -0.75 4.39 4.51 1ry2A1 THR 334 HB 0.01 0.06 0.23 -0.04 4.32 4.57 1ry2A1 THR 334 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.00 1ry2A1 ALA 335 H 0.06 0.37 0.21 -0.55 8.40 8.50 1ry2A1 ALA 335 HA -0.08 0.06 0.26 -0.75 4.34 3.82 1ry2A1 ALA 335 HB3 0.30 0.01 0.07 -0.04 1.41 1.74 1ry2A1 GLY 336 H 0.25 0.17 -0.13 -0.55 8.43 8.17 1ry2A1 GLY 336 HA2 0.13 -0.02 0.21 -0.51 4.01 3.82 1ry2A1 GLY 336 HA3 -0.03 0.22 0.16 -0.51 4.01 3.85 1ry2A1 TYR 337 H 0.11 0.13 -0.58 -0.55 8.29 7.40 1ry2A1 TYR 337 HA -0.07 -0.00 0.35 -0.75 4.56 4.09 1ry2A1 TYR 337 HB2 -0.06 -0.06 -0.03 -0.04 3.06 2.87 1ry2A1 TYR 337 HB3 -0.11 0.24 -0.05 -0.04 2.98 3.03 1ry2A1 TYR 337 HD2 -0.31 0.06 -0.12 -0.04 7.15 6.74 1ry2A1 TYR 337 HE2 -0.47 0.01 -0.05 -0.04 6.85 6.29 1ry2A1 LEU 338 H 0.02 0.66 -0.09 -0.55 8.37 8.41 1ry2A1 LEU 338 HA -0.23 -0.01 0.35 -0.75 4.35 3.70 1ry2A1 LEU 338 HB2 -0.06 0.13 0.04 -0.04 1.64 1.71 1ry2A1 LEU 338 HB3 -0.08 0.01 -0.13 -0.04 1.64 1.40 1ry2A1 LEU 338 HG -0.03 0.03 -0.06 -0.04 1.64 1.55 1ry2A1 LEU 338 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 1ry2A1 LEU 338 HD23 -0.06 -0.04 -0.15 -0.04 0.89 0.61 1ry2A1 LEU 339 H -0.03 0.59 -0.24 -0.55 8.37 8.15 1ry2A1 LEU 339 HA -0.05 0.10 0.35 -0.75 4.35 4.00 1ry2A1 LEU 339 HB2 0.08 0.04 -0.06 -0.04 1.64 1.66 1ry2A1 LEU 339 HB3 0.07 0.03 -0.04 -0.04 1.64 1.66 1ry2A1 LEU 339 HG 0.08 0.01 -0.09 -0.04 1.64 1.60 1ry2A1 LEU 339 HD13 0.31 -0.02 -0.09 -0.04 0.93 1.09 1ry2A1 LEU 339 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1ry2A1 GLY 340 H -0.12 0.46 -0.23 -0.55 8.43 7.99 1ry2A1 GLY 340 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 1ry2A1 GLY 340 HA3 -0.13 0.08 0.27 -0.51 4.01 3.72 1ry2A1 ALA 341 H -0.39 0.51 -0.19 -0.55 8.40 7.78 1ry2A1 ALA 341 HA -0.41 -0.03 0.37 -0.75 4.34 3.52 1ry2A1 ALA 341 HB3 -0.43 0.04 0.03 -0.04 1.41 1.01 1ry2A1 LEU 342 H -0.15 0.27 -0.59 -0.55 8.37 7.35 1ry2A1 LEU 342 HA 0.03 0.12 0.56 -0.75 4.35 4.30 1ry2A1 LEU 342 HB2 -0.12 0.06 0.15 -0.04 1.64 1.68 1ry2A1 LEU 342 HB3 -0.15 -0.04 -0.06 -0.04 1.64 1.34 1ry2A1 LEU 342 HG 0.03 -0.01 -0.10 -0.04 1.64 1.52 1ry2A1 LEU 342 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.80 1ry2A1 LEU 342 HD23 0.32 0.02 -0.20 -0.04 0.89 0.99 1ry2A1 LEU 343 H -0.14 0.70 0.09 -0.55 8.37 8.47 1ry2A1 LEU 343 HA -0.25 0.03 0.44 -0.75 4.35 3.82 1ry2A1 LEU 343 HB2 0.19 0.10 0.22 -0.04 1.64 2.11 1ry2A1 LEU 343 HB3 0.72 -0.06 -0.00 -0.04 1.64 2.25 1ry2A1 LEU 343 HG 0.18 -0.05 0.03 -0.04 1.64 1.76 1ry2A1 LEU 343 HD13 -0.38 0.05 -0.01 -0.04 0.93 0.54 1ry2A1 LEU 343 HD23 0.53 -0.01 -0.06 -0.04 0.89 1.31 1ry2A1 THR 344 H -0.11 0.72 -0.10 -0.55 8.28 8.23 1ry2A1 THR 344 HA 0.02 -0.07 0.34 -0.75 4.39 3.93 1ry2A1 THR 344 HB -0.56 -0.05 -0.04 -0.04 4.32 3.63 1ry2A1 THR 344 HG23 -1.07 -0.07 0.02 -0.04 1.22 0.05 1ry2A1 MET 345 H -0.06 0.34 -0.55 -0.55 8.47 7.65 1ry2A1 MET 345 HA 0.12 -0.00 0.45 -0.75 4.52 4.33 1ry2A1 MET 345 HB2 -0.17 0.16 0.16 -0.04 2.15 2.26 1ry2A1 MET 345 HB3 -0.43 -0.03 -0.07 -0.04 2.03 1.46 1ry2A1 MET 345 HG2 -0.10 0.50 0.18 -0.04 2.63 3.18 1ry2A1 MET 345 HG3 -0.13 0.07 -0.10 -0.04 2.56 2.37 1ry2A1 MET 345 HE3 -0.62 0.01 -0.16 -0.04 2.10 1.29 1ry2A1 ARG 346 H -0.08 0.52 -0.01 -0.55 8.46 8.33 1ry2A1 ARG 346 HA -0.14 0.08 0.46 -0.75 4.34 3.99 1ry2A1 ARG 346 HB2 0.32 0.08 0.12 -0.04 1.90 2.37 1ry2A1 ARG 346 HB3 -0.16 0.03 0.16 -0.04 1.80 1.79 1ry2A1 ARG 346 HG2 -0.29 -0.07 -0.19 -0.04 1.67 1.08 1ry2A1 ARG 346 HG3 0.07 0.04 0.05 -0.04 1.67 1.78 1ry2A1 ARG 346 HD2 0.39 -0.03 -0.02 -0.04 3.22 3.52 1ry2A1 ARG 346 HD3 0.09 -0.05 -0.02 -0.04 3.22 3.20 1ry2A1 TYR 347 H 0.14 0.49 -0.08 -0.55 8.29 8.29 1ry2A1 TYR 347 HA 0.14 0.15 0.73 -0.75 4.56 4.82 1ry2A1 TYR 347 HB2 0.38 0.05 0.11 -0.04 3.06 3.56 1ry2A1 TYR 347 HB3 0.25 -0.07 -0.03 -0.04 2.98 3.08 1ry2A1 TYR 347 HD2 0.28 0.01 -0.02 -0.04 7.15 7.39 1ry2A1 TYR 347 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 1ry2A1 THR 348 H 0.23 0.23 0.05 -0.55 8.28 8.24 1ry2A1 THR 348 HA -0.04 -0.01 0.48 -0.75 4.39 4.07 1ry2A1 THR 348 HB -0.38 0.32 0.22 -0.04 4.32 4.44 1ry2A1 THR 348 HG23 -0.65 0.02 -0.08 -0.04 1.22 0.47 1ry2A1 PHE 349 H 0.03 0.34 -0.06 -0.55 8.34 8.10 1ry2A1 PHE 349 HA -0.02 0.16 0.75 -0.75 4.62 4.74 1ry2A1 PHE 349 HB2 0.04 0.11 0.04 -0.04 3.15 3.30 1ry2A1 PHE 349 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 1ry2A1 PHE 349 HD2 -0.14 0.06 -0.08 -0.04 7.28 7.08 1ry2A1 PHE 349 HE2 -0.69 -0.03 -0.15 -0.04 7.38 6.47 1ry2A1 PHE 349 HZ -1.67 -0.08 -0.13 -0.04 7.32 5.40 1ry2A1 ASP 350 H 0.06 0.00 -0.63 -0.55 8.40 7.28 1ry2A1 ASP 350 HA -0.01 0.33 0.37 -0.75 4.63 4.57 1ry2A1 ASP 350 HB2 0.04 -0.10 -0.11 -0.04 2.71 2.50 1ry2A1 ASP 350 HB3 0.01 0.17 -0.21 -0.04 2.70 2.63 1ry2A1 THR 351 H -0.16 0.27 -0.13 -0.55 8.28 7.70 1ry2A1 THR 351 HA -0.12 0.11 0.57 -0.75 4.39 4.19 1ry2A1 THR 351 HB -0.02 -0.03 -0.11 -0.04 4.32 4.12 1ry2A1 THR 351 HG23 -0.94 0.09 -0.37 -0.04 1.22 -0.04 1ry2A1 HIS 352 H 0.09 0.02 0.03 -0.55 8.41 8.01 1ry2A1 HIS 352 HA 0.31 0.24 0.76 -0.75 4.63 5.19 1ry2A1 HIS 352 HB2 0.11 -0.06 0.08 -0.04 3.26 3.36 1ry2A1 HIS 352 HB3 0.11 -0.19 0.22 -0.04 3.20 3.29 1ry2A1 HIS 352 HD2 0.11 0.00 -0.06 -0.04 6.97 6.98 1ry2A1 HIS 352 HE1 0.06 0.03 -0.01 -0.04 7.75 7.78 1ry2A1 GLN 353 H 0.23 0.02 0.16 -0.55 8.47 8.33 1ry2A1 GLN 353 HA 0.13 0.34 0.71 -0.75 4.36 4.79 1ry2A1 GLN 353 HB2 0.05 -0.10 0.10 -0.04 2.15 2.15 1ry2A1 GLN 353 HB3 0.01 0.12 0.05 -0.04 2.02 2.15 1ry2A1 GLN 353 HG2 0.06 -0.12 -0.11 -0.04 2.40 2.19 1ry2A1 GLN 353 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.30 1ry2A1 GLN 353 HE21 -0.08 0.09 0.02 -0.04 6.97 6.97 1ry2A1 GLN 353 HE22 -0.06 -0.11 0.00 -0.04 7.69 7.48 1ry2A1 GLU 354 H 0.12 -0.03 0.13 -0.55 8.60 8.26 1ry2A1 GLU 354 HA 0.07 0.21 0.61 -0.75 4.29 4.42 1ry2A1 GLU 354 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 1ry2A1 GLU 354 HB3 0.05 0.04 0.18 -0.04 1.99 2.21 1ry2A1 GLU 354 HG2 0.03 -0.08 0.05 -0.04 2.34 2.31 1ry2A1 GLU 354 HG3 0.02 -0.00 0.05 -0.04 2.34 2.36 1ry2A1 ASP 355 H 0.16 -0.01 -0.67 -0.55 8.40 7.33 1ry2A1 ASP 355 HA 0.10 0.15 0.41 -0.75 4.63 4.55 1ry2A1 ASP 355 HB2 0.16 0.06 -0.12 -0.04 2.71 2.78 1ry2A1 ASP 355 HB3 0.13 -0.02 -0.09 -0.04 2.70 2.68 1ry2A1 VAL 356 H 0.07 0.14 0.06 -0.55 8.24 7.96 1ry2A1 VAL 356 HA 0.08 0.19 0.73 -0.75 4.13 4.37 1ry2A1 VAL 356 HB 0.04 -0.11 0.17 -0.04 2.12 2.19 1ry2A1 VAL 356 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1ry2A1 VAL 356 HG23 0.06 0.07 -0.16 -0.04 0.95 0.88 1ry2A1 PHE 357 H 0.21 0.81 0.19 -0.55 8.34 9.00 1ry2A1 PHE 357 HA 0.01 0.05 0.70 -0.75 4.62 4.62 1ry2A1 PHE 357 HB2 -0.04 0.03 0.05 -0.04 3.15 3.15 1ry2A1 PHE 357 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.05 1ry2A1 PHE 357 HD2 -0.12 -0.03 -0.19 -0.04 7.28 6.89 1ry2A1 PHE 357 HE2 -0.53 -0.02 -0.15 -0.04 7.38 6.65 1ry2A1 PHE 357 HZ -3.19 -0.03 -0.14 -0.04 7.32 3.92 1ry2A1 PHE 358 H -0.11 0.72 0.29 -0.55 8.34 8.70 1ry2A1 PHE 358 HA 0.09 0.09 1.02 -0.75 4.62 5.07 1ry2A1 PHE 358 HB2 0.01 0.00 -0.09 -0.04 3.15 3.03 1ry2A1 PHE 358 HB3 0.08 0.11 0.24 -0.04 3.06 3.46 1ry2A1 PHE 358 HD2 0.07 0.07 -0.03 -0.04 7.28 7.36 1ry2A1 PHE 358 HE2 -0.18 0.00 -0.09 -0.04 7.38 7.07 1ry2A1 PHE 358 HZ -0.34 -0.05 -0.09 -0.04 7.32 6.80 1ry2A1 THR 359 H 0.30 0.27 0.13 -0.55 8.28 8.43 1ry2A1 THR 359 HA -0.01 0.18 0.90 -0.75 4.39 4.71 1ry2A1 THR 359 HB 0.16 -0.03 0.01 -0.04 4.32 4.42 1ry2A1 THR 359 HG23 0.16 -0.03 -0.31 -0.04 1.22 1.00 1ry2A1 ALA 360 H -0.41 0.72 0.25 -0.55 8.40 8.41 1ry2A1 ALA 360 HA -0.04 0.11 0.64 -0.75 4.34 4.30 1ry2A1 ALA 360 HB3 -0.20 -0.02 0.18 -0.04 1.41 1.33 1ry2A1 GLY 361 H 0.11 0.59 -0.01 -0.55 8.43 8.58 1ry2A1 GLY 361 HA2 0.40 0.03 0.64 -0.51 4.01 4.57 1ry2A1 GLY 361 HA3 0.24 -0.02 0.18 -0.51 4.01 3.90 1ry2A1 ASP 362 H 0.45 0.13 0.14 -0.55 8.40 8.57 1ry2A1 ASP 362 HA 0.11 0.16 0.44 -0.75 4.63 4.58 1ry2A1 ASP 362 HB2 0.30 0.14 0.16 -0.04 2.71 3.27 1ry2A1 ASP 362 HB3 0.24 -0.10 0.07 -0.04 2.70 2.87 1ry2A1 ILE 363 H -0.06 0.18 0.11 -0.55 8.25 7.94 1ry2A1 ILE 363 HA -0.05 0.12 0.29 -0.75 4.18 3.79 1ry2A1 ILE 363 HB -0.14 0.06 0.01 -0.04 1.89 1.77 1ry2A1 ILE 363 HG12 -0.33 0.02 -0.10 -0.04 1.49 1.04 1ry2A1 ILE 363 HG13 -0.36 -0.03 -0.02 -0.04 1.21 0.76 1ry2A1 ILE 363 HG23 -0.19 -0.02 -0.20 -0.04 0.93 0.48 1ry2A1 ILE 363 HD13 -0.38 0.01 -0.22 -0.04 0.88 0.24 1ry2A1 GLY 364 H -0.34 -0.14 -0.87 -0.55 8.43 6.53 1ry2A1 GLY 364 HA2 -0.62 0.12 0.15 -0.51 4.01 3.15 1ry2A1 GLY 364 HA3 -2.39 -0.10 0.15 -0.51 4.01 1.16 1ry2A1 TRP 365 H 0.39 0.36 -0.27 -0.55 7.97 7.91 1ry2A1 TRP 365 HA -0.11 0.29 0.74 -0.75 4.62 4.79 1ry2A1 TRP 365 HB2 0.00 -0.05 0.10 -0.04 3.23 3.24 1ry2A1 TRP 365 HB3 0.20 0.07 -0.10 -0.04 3.23 3.36 1ry2A1 TRP 365 HD1 0.04 0.03 -0.02 -0.04 7.22 7.23 1ry2A1 TRP 365 HE1 0.12 -0.07 0.07 -0.04 10.20 10.27 1ry2A1 TRP 365 HE3 -0.08 -0.02 -0.02 -0.04 7.59 7.43 1ry2A1 TRP 365 HZ2 0.01 0.10 0.04 -0.04 7.44 7.55 1ry2A1 TRP 365 HZ3 -0.11 0.02 -0.01 -0.04 7.13 6.99 1ry2A1 TRP 365 HH2 -0.04 0.06 -0.11 -0.04 7.19 7.07 1ry2A1 ILE 366 H 0.03 0.19 0.09 -0.55 8.25 8.00 1ry2A1 ILE 366 HA -0.16 0.10 0.30 -0.75 4.18 3.67 1ry2A1 ILE 366 HB 0.04 0.13 -0.19 -0.04 1.89 1.82 1ry2A1 ILE 366 HG12 -0.27 -0.02 -0.21 -0.04 1.49 0.95 1ry2A1 ILE 366 HG13 -0.00 -0.01 0.13 -0.04 1.21 1.28 1ry2A1 ILE 366 HG23 0.15 0.06 0.12 -0.04 0.93 1.21 1ry2A1 ILE 366 HD13 -0.40 -0.09 -0.15 -0.04 0.88 0.20 1ry2A1 THR 367 H -0.75 -0.01 -0.62 -0.55 8.28 6.34 1ry2A1 THR 367 HA 0.40 0.11 0.27 -0.75 4.39 4.42 1ry2A1 THR 367 HB -2.09 -0.06 -0.06 -0.04 4.32 2.07 1ry2A1 THR 367 HG23 -0.27 0.04 -0.31 -0.04 1.22 0.64 1ry2A1 GLY 368 H -0.38 0.25 -0.13 -0.55 8.43 7.63 1ry2A1 GLY 368 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 1ry2A1 GLY 368 HA3 -0.00 0.18 0.05 -0.51 4.01 3.72 1ry2A1 HIS 369 H 0.16 0.22 -0.40 -0.55 8.41 7.85 1ry2A1 HIS 369 HA -0.15 0.07 0.39 -0.75 4.63 4.20 1ry2A1 HIS 369 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 1ry2A1 HIS 369 HB3 -0.11 0.03 -0.06 -0.04 3.20 3.02 1ry2A1 HIS 369 HD2 -0.12 -0.01 -0.31 -0.04 6.97 6.48 1ry2A1 HIS 369 HE1 -0.12 0.05 -0.03 -0.04 7.75 7.62 1ry2A1 THR 370 H 0.14 0.79 0.04 -0.55 8.28 8.70 1ry2A1 THR 370 HA -0.03 0.02 0.54 -0.75 4.39 4.16 1ry2A1 THR 370 HB -0.77 0.00 0.02 -0.04 4.32 3.53 1ry2A1 THR 370 HG23 -0.92 0.00 0.08 -0.04 1.22 0.34 1ry2A1 TYR 371 H -0.03 0.57 -0.13 -0.55 8.29 8.14 1ry2A1 TYR 371 HA -0.23 0.20 1.05 -0.75 4.56 4.82 1ry2A1 TYR 371 HB2 0.18 0.06 -0.04 -0.04 3.06 3.21 1ry2A1 TYR 371 HB3 -0.08 -0.01 0.04 -0.04 2.98 2.90 1ry2A1 TYR 371 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 1ry2A1 TYR 371 HE2 -1.12 -0.02 -0.15 -0.04 6.85 5.53 1ry2A1 VAL 372 H -0.02 0.23 -0.10 -0.55 8.24 7.81 1ry2A1 VAL 372 HA 0.05 0.20 0.87 -0.75 4.13 4.50 1ry2A1 VAL 372 HB 0.07 -0.07 -0.01 -0.04 2.12 2.07 1ry2A1 VAL 372 HG13 -0.02 0.13 0.03 -0.04 0.97 1.06 1ry2A1 VAL 372 HG23 0.11 -0.04 0.20 -0.04 0.95 1.19 1ry2A1 VAL 373 H -0.10 -0.05 -0.30 -0.55 8.24 7.23 1ry2A1 VAL 373 HA -0.15 0.14 0.61 -0.75 4.13 3.97 1ry2A1 VAL 373 HB -0.36 0.15 0.21 -0.04 2.12 2.08 1ry2A1 VAL 373 HG13 -0.54 -0.02 -0.16 -0.04 0.97 0.21 1ry2A1 VAL 373 HG23 -0.23 -0.01 -0.20 -0.04 0.95 0.46 1ry2A1 TYR 374 H -0.11 0.72 0.20 -0.55 8.29 8.55 1ry2A1 TYR 374 HA -0.02 0.07 0.40 -0.75 4.56 4.26 1ry2A1 TYR 374 HB2 -0.04 0.04 0.16 -0.04 3.06 3.17 1ry2A1 TYR 374 HB3 -0.04 0.02 -0.06 -0.04 2.98 2.86 1ry2A1 TYR 374 HD2 0.08 0.01 -0.15 -0.04 7.15 7.06 1ry2A1 TYR 374 HE2 -0.05 -0.05 -0.10 -0.04 6.85 6.61 1ry2A1 GLY 375 H -0.15 0.38 -0.01 -0.55 8.43 8.11 1ry2A1 GLY 375 HA2 -0.11 0.04 0.26 -0.51 4.01 3.69 1ry2A1 GLY 375 HA3 -0.21 0.13 0.38 -0.51 4.01 3.80 1ry2A1 PRO 376 HA -0.09 0.04 0.27 -0.51 4.44 4.15 1ry2A1 PRO 376 HB2 -0.03 0.10 -0.31 -0.04 2.28 2.00 1ry2A1 PRO 376 HB3 -0.18 0.02 -0.12 -0.04 2.02 1.70 1ry2A1 PRO 376 HG2 -0.09 0.11 -0.47 -0.04 2.03 1.53 1ry2A1 PRO 376 HG3 -0.11 0.07 -0.48 -0.04 2.03 1.46 1ry2A1 PRO 376 HD2 -0.17 -0.12 -0.40 -0.04 3.68 2.95 1ry2A1 PRO 376 HD3 -0.41 0.20 -0.08 -0.04 3.65 3.32 1ry2A1 LEU 377 H -0.02 0.40 -0.30 -0.55 8.37 7.90 1ry2A1 LEU 377 HA 0.13 0.11 0.48 -0.75 4.35 4.31 1ry2A1 LEU 377 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1ry2A1 LEU 377 HB3 0.09 0.10 0.09 -0.04 1.64 1.89 1ry2A1 LEU 377 HG -0.07 0.02 0.02 -0.04 1.64 1.57 1ry2A1 LEU 377 HD13 -0.10 -0.06 -0.08 -0.04 0.93 0.66 1ry2A1 LEU 377 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1ry2A1 LEU 378 H 0.09 0.62 -0.14 -0.55 8.37 8.39 1ry2A1 LEU 378 HA 0.15 0.12 0.43 -0.75 4.35 4.30 1ry2A1 LEU 378 HB2 0.09 0.14 0.07 -0.04 1.64 1.90 1ry2A1 LEU 378 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.60 1ry2A1 LEU 378 HG 0.19 0.02 0.00 -0.04 1.64 1.81 1ry2A1 LEU 378 HD13 0.00 -0.03 -0.16 -0.04 0.93 0.70 1ry2A1 LEU 378 HD23 0.10 -0.03 -0.18 -0.04 0.89 0.74 1ry2A1 TYR 379 H 0.17 0.35 -0.22 -0.55 8.29 8.03 1ry2A1 TYR 379 HA 0.09 0.06 0.49 -0.75 4.56 4.44 1ry2A1 TYR 379 HB2 -0.00 0.05 0.05 -0.04 3.06 3.11 1ry2A1 TYR 379 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 1ry2A1 TYR 379 HD2 0.08 0.07 -0.09 -0.04 7.15 7.17 1ry2A1 TYR 379 HE2 0.17 -0.13 -0.23 -0.04 6.85 6.63 1ry2A1 GLY 380 H -0.07 0.26 -0.21 -0.55 8.43 7.87 1ry2A1 GLY 380 HA2 -1.02 0.04 0.29 -0.51 4.01 2.80 1ry2A1 GLY 380 HA3 -0.81 0.06 0.73 -0.51 4.01 3.48 1ry2A1 CYS 381 H 0.09 0.20 0.04 -0.55 8.50 8.28 1ry2A1 CYS 381 HA 0.09 0.42 0.98 -0.75 4.58 5.32 1ry2A1 CYS 381 HB2 0.14 -0.02 0.04 -0.04 2.97 3.09 1ry2A1 CYS 381 HB3 0.20 0.08 -0.07 -0.04 2.97 3.14 1ry2A1 ALA 382 H 0.11 0.44 0.15 -0.55 8.40 8.56 1ry2A1 ALA 382 HA 0.05 0.31 0.88 -0.75 4.34 4.82 1ry2A1 ALA 382 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 1ry2A1 THR 383 H -0.01 0.65 0.30 -0.55 8.28 8.68 1ry2A1 THR 383 HA 0.12 0.25 0.99 -0.75 4.39 5.00 1ry2A1 THR 383 HB 0.01 -0.04 -0.19 -0.04 4.32 4.06 1ry2A1 THR 383 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 1ry2A1 LEU 384 H 0.14 0.59 0.35 -0.55 8.37 8.91 1ry2A1 LEU 384 HA -0.09 0.17 0.94 -0.75 4.35 4.61 1ry2A1 LEU 384 HB2 -0.06 0.11 0.02 -0.04 1.64 1.67 1ry2A1 LEU 384 HB3 -0.14 -0.12 0.08 -0.04 1.64 1.42 1ry2A1 LEU 384 HG -0.43 0.04 -0.02 -0.04 1.64 1.18 1ry2A1 LEU 384 HD13 -0.53 -0.00 -0.12 -0.04 0.93 0.23 1ry2A1 LEU 384 HD23 -0.56 -0.02 -0.22 -0.04 0.89 0.04 1ry2A1 VAL 385 H -0.03 0.67 0.25 -0.55 8.24 8.58 1ry2A1 VAL 385 HA 0.14 0.21 0.97 -0.75 4.13 4.69 1ry2A1 VAL 385 HB 0.27 -0.12 0.05 -0.04 2.12 2.28 1ry2A1 VAL 385 HG13 0.12 0.01 -0.40 -0.04 0.97 0.65 1ry2A1 VAL 385 HG23 0.00 0.04 -0.19 -0.04 0.95 0.76 1ry2A1 PHE 386 H 0.27 0.27 0.10 -0.55 8.34 8.43 1ry2A1 PHE 386 HA -0.22 0.35 1.00 -0.75 4.62 4.98 1ry2A1 PHE 386 HB2 -0.23 0.05 -0.05 -0.04 3.15 2.87 1ry2A1 PHE 386 HB3 0.16 0.00 0.11 -0.04 3.06 3.29 1ry2A1 PHE 386 HD2 0.02 0.19 -0.02 -0.04 7.28 7.43 1ry2A1 PHE 386 HE2 0.17 0.08 -0.27 -0.04 7.38 7.32 1ry2A1 PHE 386 HZ 0.11 0.20 -0.09 -0.04 7.32 7.50 1ry2A1 GLU 387 H -0.14 0.42 0.17 -0.55 8.60 8.50 1ry2A1 GLU 387 HA -0.13 0.06 0.82 -0.75 4.29 4.29 1ry2A1 GLU 387 HB2 -0.00 -0.19 0.20 -0.04 2.09 2.06 1ry2A1 GLU 387 HB3 0.19 0.67 0.14 -0.04 1.99 2.94 1ry2A1 GLU 387 HG2 0.14 0.10 0.09 -0.04 2.34 2.63 1ry2A1 GLU 387 HG3 -0.06 -0.01 -0.17 -0.04 2.34 2.06 1ry2A1 GLY 388 H -2.11 0.14 -0.47 -0.55 8.43 5.44 1ry2A1 GLY 388 HA2 -0.32 0.02 1.00 -0.51 4.01 4.20 1ry2A1 GLY 388 HA3 -0.62 0.15 0.35 -0.51 4.01 3.38 1ry2A1 THR 389 H 0.09 0.16 0.25 -0.55 8.28 8.23 1ry2A1 THR 389 HA 0.08 0.29 0.96 -0.75 4.39 4.97 1ry2A1 THR 389 HB -0.00 0.03 0.12 -0.04 4.32 4.43 1ry2A1 THR 389 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 1ry2A1 PRO 390 HA -0.17 0.10 0.41 -0.51 4.44 4.27 1ry2A1 PRO 390 HB2 -0.27 0.03 0.02 -0.04 2.28 2.02 1ry2A1 PRO 390 HB3 -0.94 0.06 0.10 -0.04 2.02 1.20 1ry2A1 PRO 390 HG2 -0.15 0.02 0.11 -0.04 2.03 1.97 1ry2A1 PRO 390 HG3 -0.20 0.09 0.08 -0.04 2.03 1.96 1ry2A1 PRO 390 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1ry2A1 PRO 390 HD3 0.11 0.20 0.28 -0.04 3.65 4.20 1ry2A1 ALA 391 H -0.12 0.02 -0.31 -0.55 8.40 7.44 1ry2A1 ALA 391 HA -1.03 0.15 0.53 -0.75 4.34 3.24 1ry2A1 ALA 391 HB3 -0.35 0.01 -0.01 -0.04 1.41 1.02 1ry2A1 TYR 392 H 0.06 0.20 -0.27 -0.55 8.29 7.73 1ry2A1 TYR 392 HA -0.09 0.17 0.81 -0.75 4.56 4.70 1ry2A1 TYR 392 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.01 1ry2A1 TYR 392 HB3 0.02 -0.10 0.15 -0.04 2.98 3.02 1ry2A1 TYR 392 HD2 0.00 0.08 -0.07 -0.04 7.15 7.12 1ry2A1 TYR 392 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 1ry2A1 PRO 393 HA -0.83 0.06 0.38 -0.51 4.44 3.54 1ry2A1 PRO 393 HB2 -0.32 0.03 0.14 -0.04 2.28 2.08 1ry2A1 PRO 393 HB3 -0.80 0.01 0.12 -0.04 2.02 1.32 1ry2A1 PRO 393 HG2 -0.13 0.01 -0.06 -0.04 2.03 1.81 1ry2A1 PRO 393 HG3 -0.17 0.00 0.09 -0.04 2.03 1.90 1ry2A1 PRO 393 HD2 -0.10 0.06 0.37 -0.04 3.68 3.97 1ry2A1 PRO 393 HD3 -0.17 0.16 0.18 -0.04 3.65 3.78 1ry2A1 ASN 394 H -0.15 0.30 -0.34 -0.55 8.53 7.79 1ry2A1 ASN 394 HA -0.11 0.17 0.46 -0.75 4.76 4.53 1ry2A1 ASN 394 HB2 0.26 -0.02 0.19 -0.04 2.88 3.27 1ry2A1 ASN 394 HB3 0.05 0.26 0.03 -0.04 2.79 3.09 1ry2A1 ASN 394 HD21 0.08 0.02 -0.09 -0.04 7.03 7.00 1ry2A1 ASN 394 HD22 0.05 0.10 -0.11 -0.04 7.74 7.74 1ry2A1 TYR 395 H 0.02 0.20 0.18 -0.55 8.29 8.13 1ry2A1 TYR 395 HA -0.23 0.35 0.52 -0.75 4.56 4.44 1ry2A1 TYR 395 HB2 -1.20 0.01 0.13 -0.04 3.06 1.95 1ry2A1 TYR 395 HB3 -0.39 0.03 0.17 -0.04 2.98 2.75 1ry2A1 TYR 395 HD2 -0.21 -0.02 0.05 -0.04 7.15 6.93 1ry2A1 TYR 395 HE2 -0.06 -0.01 -0.00 -0.04 6.85 6.74 1ry2A1 SER 396 H 0.28 0.04 -0.48 -0.55 8.46 7.75 1ry2A1 SER 396 HA 0.69 0.19 0.56 -0.75 4.49 5.17 1ry2A1 SER 396 HB2 0.64 -0.05 0.06 -0.04 3.95 4.55 1ry2A1 SER 396 HB3 0.33 -0.00 -0.06 -0.04 3.93 4.15 1ry2A1 ARG 397 H 0.00 0.43 -0.23 -0.55 8.46 8.11 1ry2A1 ARG 397 HA -0.01 -0.03 0.31 -0.75 4.34 3.86 1ry2A1 ARG 397 HB2 -0.05 -0.12 -0.02 -0.04 1.90 1.67 1ry2A1 ARG 397 HB3 -0.05 0.12 -0.02 -0.04 1.80 1.80 1ry2A1 ARG 397 HG2 0.07 0.49 0.25 -0.04 1.67 2.45 1ry2A1 ARG 397 HG3 -0.14 -0.08 -0.27 -0.04 1.67 1.14 1ry2A1 ARG 397 HD2 -0.09 -0.14 0.08 -0.04 3.22 3.03 1ry2A1 ARG 397 HD3 -0.05 -0.04 0.09 -0.04 3.22 3.17 1ry2A1 TYR 398 H -0.17 0.29 -0.18 -0.55 8.29 7.68 1ry2A1 TYR 398 HA -0.31 0.04 0.33 -0.75 4.56 3.86 1ry2A1 TYR 398 HB2 -0.71 0.10 0.10 -0.04 3.06 2.51 1ry2A1 TYR 398 HB3 -0.98 0.05 -0.11 -0.04 2.98 1.90 1ry2A1 TYR 398 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 1ry2A1 TYR 398 HE2 0.37 -0.01 -0.09 -0.04 6.85 7.08 1ry2A1 TRP 399 H -0.31 0.26 -0.35 -0.55 7.97 7.02 1ry2A1 TRP 399 HA -0.26 0.09 0.59 -0.75 4.62 4.30 1ry2A1 TRP 399 HB2 -0.68 0.13 0.06 -0.04 3.23 2.70 1ry2A1 TRP 399 HB3 -0.81 -0.01 0.07 -0.04 3.23 2.43 1ry2A1 TRP 399 HD1 -0.30 0.03 -0.10 -0.04 7.22 6.81 1ry2A1 TRP 399 HE1 -0.06 -0.01 -0.09 -0.04 10.20 10.00 1ry2A1 TRP 399 HE3 0.08 0.04 -0.04 -0.04 7.59 7.64 1ry2A1 TRP 399 HZ2 0.25 -0.04 -0.10 -0.04 7.44 7.51 1ry2A1 TRP 399 HZ3 0.19 -0.13 -0.20 -0.04 7.13 6.95 1ry2A1 TRP 399 HH2 0.25 0.03 -0.09 -0.04 7.19 7.34 1ry2A1 ASP 400 H 0.03 0.40 -0.15 -0.55 8.40 8.13 1ry2A1 ASP 400 HA 0.27 0.05 0.48 -0.75 4.63 4.67 1ry2A1 ASP 400 HB2 0.00 0.10 0.12 -0.04 2.71 2.88 1ry2A1 ASP 400 HB3 0.05 -0.06 0.01 -0.04 2.70 2.66 1ry2A1 ILE 401 H -0.14 0.49 -0.12 -0.55 8.25 7.93 1ry2A1 ILE 401 HA -0.09 0.04 0.46 -0.75 4.18 3.84 1ry2A1 ILE 401 HB -0.24 -0.01 0.01 -0.04 1.89 1.61 1ry2A1 ILE 401 HG12 -0.33 0.19 0.08 -0.04 1.49 1.39 1ry2A1 ILE 401 HG13 -0.46 0.06 -0.12 -0.04 1.21 0.65 1ry2A1 ILE 401 HG23 -0.24 -0.00 -0.04 -0.04 0.93 0.61 1ry2A1 ILE 401 HD13 -0.95 -0.03 -0.09 -0.04 0.88 -0.23 1ry2A1 ILE 402 H -0.07 0.20 -0.56 -0.55 8.25 7.27 1ry2A1 ILE 402 HA -0.06 0.10 0.56 -0.75 4.18 4.02 1ry2A1 ILE 402 HB -0.03 0.05 0.14 -0.04 1.89 2.01 1ry2A1 ILE 402 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.46 1ry2A1 ILE 402 HG13 -0.07 0.04 -0.03 -0.04 1.21 1.10 1ry2A1 ILE 402 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.69 1ry2A1 ILE 402 HD13 -0.45 -0.01 -0.08 -0.04 0.88 0.30 1ry2A1 ASP 403 H 0.01 0.36 -0.12 -0.55 8.40 8.10 1ry2A1 ASP 403 HA 0.01 0.13 0.67 -0.75 4.63 4.69 1ry2A1 ASP 403 HB2 0.04 -0.05 0.12 -0.04 2.71 2.78 1ry2A1 ASP 403 HB3 0.09 -0.01 0.13 -0.04 2.70 2.87 1ry2A1 GLU 404 H -0.08 0.24 -0.16 -0.55 8.60 8.05 1ry2A1 GLU 404 HA -0.10 0.14 0.60 -0.75 4.29 4.18 1ry2A1 GLU 404 HB2 -0.20 -0.02 0.05 -0.04 2.09 1.88 1ry2A1 GLU 404 HB3 -0.14 0.05 0.09 -0.04 1.99 1.96 1ry2A1 GLU 404 HG2 -0.40 0.01 0.03 -0.04 2.34 1.95 1ry2A1 GLU 404 HG3 -1.00 0.05 -0.33 -0.04 2.34 1.02 1ry2A1 HIS 405 H -0.10 0.19 -0.28 -0.55 8.41 7.68 1ry2A1 HIS 405 HA -0.04 0.13 0.54 -0.75 4.63 4.51 1ry2A1 HIS 405 HB2 -0.12 0.13 0.02 -0.04 3.26 3.25 1ry2A1 HIS 405 HB3 -0.07 -0.01 0.01 -0.04 3.20 3.08 1ry2A1 HIS 405 HD2 -0.22 0.25 0.10 -0.04 6.97 7.05 1ry2A1 HIS 405 HE1 -0.07 -0.05 -0.09 -0.04 7.75 7.49 1ry2A1 LYS 406 H -0.00 0.03 -0.75 -0.55 8.42 7.14 1ry2A1 LYS 406 HA 0.01 -0.00 0.23 -0.75 4.32 3.81 1ry2A1 LYS 406 HB2 0.03 0.12 -0.16 -0.04 1.87 1.81 1ry2A1 LYS 406 HB3 0.02 0.01 0.13 -0.04 1.79 1.91 1ry2A1 LYS 406 HG2 -0.00 0.04 -0.27 -0.04 1.46 1.18 1ry2A1 LYS 406 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 1ry2A1 LYS 406 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1ry2A1 LYS 406 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1ry2A1 LYS 406 HE2 -0.02 0.07 0.04 -0.04 2.99 3.04 1ry2A1 LYS 406 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 1ry2A1 VAL 407 H 0.03 0.20 -0.20 -0.55 8.24 7.72 1ry2A1 VAL 407 HA 0.03 0.08 0.36 -0.75 4.13 3.85 1ry2A1 VAL 407 HB 0.04 -0.04 0.08 -0.04 2.12 2.15 1ry2A1 VAL 407 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.88 1ry2A1 VAL 407 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.78 1ry2A1 THR 408 H 0.01 0.37 0.37 -0.55 8.28 8.49 1ry2A1 THR 408 HA -0.00 0.37 0.85 -0.75 4.39 4.85 1ry2A1 THR 408 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1ry2A1 THR 408 HG23 0.04 0.15 0.07 -0.04 1.22 1.44 1ry2A1 GLN 409 H -0.08 0.24 0.01 -0.55 8.47 8.09 1ry2A1 GLN 409 HA -0.25 0.26 0.89 -0.75 4.36 4.51 1ry2A1 GLN 409 HB2 -1.43 -0.27 0.18 -0.04 2.15 0.59 1ry2A1 GLN 409 HB3 -1.51 0.07 -0.03 -0.04 2.02 0.51 1ry2A1 GLN 409 HG2 -0.18 -0.18 -0.58 -0.04 2.40 1.42 1ry2A1 GLN 409 HG3 -0.22 -0.06 -0.19 -0.04 2.39 1.89 1ry2A1 GLN 409 HE21 0.01 0.26 -0.09 -0.04 6.97 7.11 1ry2A1 GLN 409 HE22 0.03 -0.21 -0.13 -0.04 7.69 7.35 1ry2A1 PHE 410 H 0.03 0.58 0.26 -0.55 8.34 8.66 1ry2A1 PHE 410 HA -0.09 0.23 0.98 -0.75 4.62 4.99 1ry2A1 PHE 410 HB2 0.05 0.03 -0.01 -0.04 3.15 3.18 1ry2A1 PHE 410 HB3 0.06 0.02 0.16 -0.04 3.06 3.26 1ry2A1 PHE 410 HD2 0.10 0.06 0.01 -0.04 7.28 7.42 1ry2A1 PHE 410 HE2 -0.12 -0.03 -0.06 -0.04 7.38 7.12 1ry2A1 PHE 410 HZ 0.47 -0.08 -0.06 -0.04 7.32 7.61 1ry2A1 TYR 411 H -0.52 0.39 0.24 -0.55 8.29 7.85 1ry2A1 TYR 411 HA -0.17 0.16 0.77 -0.75 4.56 4.58 1ry2A1 TYR 411 HB2 -0.18 0.08 -0.34 -0.04 3.06 2.58 1ry2A1 TYR 411 HB3 -0.11 -0.08 0.10 -0.04 2.98 2.84 1ry2A1 TYR 411 HD2 0.08 -0.00 -0.16 -0.04 7.15 7.03 1ry2A1 TYR 411 HE2 0.05 0.02 -0.21 -0.04 6.85 6.67 1ry2A1 VAL 412 H -0.24 0.60 0.27 -0.55 8.24 8.32 1ry2A1 VAL 412 HA -0.26 0.19 0.92 -0.75 4.13 4.23 1ry2A1 VAL 412 HB -0.74 0.00 -0.12 -0.04 2.12 1.22 1ry2A1 VAL 412 HG13 -0.16 0.02 -0.13 -0.04 0.97 0.67 1ry2A1 VAL 412 HG23 0.08 -0.01 0.20 -0.04 0.95 1.19 1ry2A1 ALA 413 H 0.01 0.15 0.28 -0.55 8.40 8.28 1ry2A1 ALA 413 HA 0.03 0.36 1.03 -0.75 4.34 5.01 1ry2A1 ALA 413 HB3 0.15 -0.03 0.21 -0.04 1.41 1.70 1ry2A1 PRO 414 HA 0.01 0.07 0.37 -0.51 4.44 4.38 1ry2A1 PRO 414 HB2 0.04 -0.01 0.00 -0.04 2.28 2.28 1ry2A1 PRO 414 HB3 0.06 0.04 0.03 -0.04 2.02 2.11 1ry2A1 PRO 414 HG2 0.09 0.31 -0.11 -0.04 2.03 2.28 1ry2A1 PRO 414 HG3 0.07 0.04 0.01 -0.04 2.03 2.11 1ry2A1 PRO 414 HD2 0.07 0.02 0.24 -0.04 3.68 3.97 1ry2A1 PRO 414 HD3 0.06 0.23 0.36 -0.04 3.65 4.26 1ry2A1 THR 415 H 0.01 0.12 -0.19 -0.55 8.28 7.67 1ry2A1 THR 415 HA -0.01 0.12 0.36 -0.75 4.39 4.10 1ry2A1 THR 415 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1ry2A1 THR 415 HG23 -0.04 0.01 0.01 -0.04 1.22 1.16 1ry2A1 ALA 416 H 0.00 0.15 -0.12 -0.55 8.40 7.89 1ry2A1 ALA 416 HA -0.04 0.03 0.46 -0.75 4.34 4.04 1ry2A1 ALA 416 HB3 -0.02 0.05 0.16 -0.04 1.41 1.56 1ry2A1 LEU 417 H 0.02 0.44 -0.07 -0.55 8.37 8.21 1ry2A1 LEU 417 HA 0.26 0.01 0.36 -0.75 4.35 4.22 1ry2A1 LEU 417 HB2 0.01 0.02 0.03 -0.04 1.64 1.67 1ry2A1 LEU 417 HB3 0.18 0.02 0.05 -0.04 1.64 1.84 1ry2A1 LEU 417 HG -0.10 -0.01 -0.13 -0.04 1.64 1.37 1ry2A1 LEU 417 HD13 -0.54 0.01 -0.13 -0.04 0.93 0.22 1ry2A1 LEU 417 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 1ry2A1 ARG 418 H -0.01 0.29 -0.86 -0.55 8.46 7.33 1ry2A1 ARG 418 HA -0.13 0.07 0.71 -0.75 4.34 4.24 1ry2A1 ARG 418 HB2 -0.02 0.10 0.09 -0.04 1.90 2.03 1ry2A1 ARG 418 HB3 -0.04 0.14 0.20 -0.04 1.80 2.06 1ry2A1 ARG 418 HG2 -0.07 0.07 0.07 -0.04 1.67 1.70 1ry2A1 ARG 418 HG3 -0.06 -0.07 0.10 -0.04 1.67 1.59 1ry2A1 ARG 418 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.13 1ry2A1 ARG 418 HD3 -0.02 0.08 0.13 -0.04 3.22 3.37 1ry2A1 LEU 419 H -0.04 0.38 0.11 -0.55 8.37 8.27 1ry2A1 LEU 419 HA -0.10 0.15 0.67 -0.75 4.35 4.32 1ry2A1 LEU 419 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 1ry2A1 LEU 419 HB3 -0.01 0.03 0.14 -0.04 1.64 1.76 1ry2A1 LEU 419 HG 0.06 -0.04 -0.02 -0.04 1.64 1.61 1ry2A1 LEU 419 HD13 -0.05 0.01 0.06 -0.04 0.93 0.92 1ry2A1 LEU 419 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1ry2A1 LEU 420 H 0.00 0.45 0.00 -0.55 8.37 8.28 1ry2A1 LEU 420 HA 0.06 0.07 0.53 -0.75 4.35 4.26 1ry2A1 LEU 420 HB2 0.46 0.05 0.02 -0.04 1.64 2.13 1ry2A1 LEU 420 HB3 0.58 0.02 -0.00 -0.04 1.64 2.19 1ry2A1 LEU 420 HG -0.04 0.20 0.04 -0.04 1.64 1.79 1ry2A1 LEU 420 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1ry2A1 LEU 420 HD23 -0.22 -0.00 -0.01 -0.04 0.89 0.61 1ry2A1 LYS 421 H -0.33 0.23 -0.42 -0.55 8.42 7.34 1ry2A1 LYS 421 HA -0.88 0.03 0.38 -0.75 4.32 3.09 1ry2A1 LYS 421 HB2 -2.91 0.06 0.10 -0.04 1.87 -0.93 1ry2A1 LYS 421 HB3 -0.79 0.13 0.05 -0.04 1.79 1.14 1ry2A1 LYS 421 HG2 -0.74 0.02 -0.01 -0.04 1.46 0.69 1ry2A1 LYS 421 HG3 -2.23 -0.06 0.06 -0.04 1.46 -0.81 1ry2A1 LYS 421 HD2 -0.52 -0.03 0.01 -0.04 1.69 1.11 1ry2A1 LYS 421 HD3 -0.40 0.07 -0.01 -0.04 1.68 1.29 1ry2A1 LYS 421 HE2 -0.25 0.04 -0.04 -0.04 2.99 2.70 1ry2A1 LYS 421 HE3 -0.23 -0.02 -0.04 -0.04 2.99 2.65 1ry2A1 ARG 422 H -0.22 0.11 -0.87 -0.55 8.46 6.92 1ry2A1 ARG 422 HA -0.18 0.14 0.63 -0.75 4.34 4.18 1ry2A1 ARG 422 HB2 -0.19 0.20 0.16 -0.04 1.90 2.03 1ry2A1 ARG 422 HB3 -0.15 -0.06 -0.01 -0.04 1.80 1.54 1ry2A1 ARG 422 HG2 -0.14 -0.02 0.04 -0.04 1.67 1.51 1ry2A1 ARG 422 HG3 -0.15 0.39 0.18 -0.04 1.67 2.05 1ry2A1 ARG 422 HD2 -0.09 0.01 0.00 -0.04 3.22 3.10 1ry2A1 ARG 422 HD3 -0.10 -0.05 0.04 -0.04 3.22 3.08 1ry2A1 ALA 423 H -0.21 0.24 -0.10 -0.55 8.40 7.78 1ry2A1 ALA 423 HA -0.15 0.04 0.44 -0.75 4.34 3.92 1ry2A1 ALA 423 HB3 -0.52 0.01 0.15 -0.04 1.41 1.01 1ry2A1 GLY 424 H 0.04 0.13 -0.70 -0.55 8.43 7.35 1ry2A1 GLY 424 HA2 0.11 0.07 0.28 -0.51 4.01 3.96 1ry2A1 GLY 424 HA3 0.13 0.16 0.61 -0.51 4.01 4.40 1ry2A1 ASP 425 H 0.19 0.22 0.07 -0.55 8.40 8.33 1ry2A1 ASP 425 HA 0.17 0.07 0.34 -0.75 4.63 4.46 1ry2A1 ASP 425 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 1ry2A1 ASP 425 HB3 0.24 0.03 0.12 -0.04 2.70 3.05 1ry2A1 SER 426 H 0.24 0.60 -0.85 -0.55 8.46 7.90 1ry2A1 SER 426 HA 0.03 0.16 0.68 -0.75 4.49 4.60 1ry2A1 SER 426 HB2 -0.07 -0.01 0.05 -0.04 3.95 3.88 1ry2A1 SER 426 HB3 0.04 0.00 -0.01 -0.04 3.93 3.92 1ry2A1 TYR 427 H 0.51 0.39 0.10 -0.55 8.29 8.73 1ry2A1 TYR 427 HA 0.20 0.10 0.52 -0.75 4.56 4.63 1ry2A1 TYR 427 HB2 0.61 0.12 -0.07 -0.04 3.06 3.68 1ry2A1 TYR 427 HB3 0.55 -0.07 -0.08 -0.04 2.98 3.34 1ry2A1 TYR 427 HD2 0.24 0.05 0.00 -0.04 7.15 7.40 1ry2A1 TYR 427 HE2 0.14 0.12 0.09 -0.04 6.85 7.16 1ry2A1 ILE 428 H 0.07 0.04 -0.50 -0.55 8.25 7.31 1ry2A1 ILE 428 HA -0.17 0.14 0.62 -0.75 4.18 4.01 1ry2A1 ILE 428 HB -0.25 0.05 -0.11 -0.04 1.89 1.54 1ry2A1 ILE 428 HG12 -2.48 0.03 -0.17 -0.04 1.49 -1.17 1ry2A1 ILE 428 HG13 -0.37 -0.16 -0.14 -0.04 1.21 0.51 1ry2A1 ILE 428 HG23 -0.66 0.04 -0.06 -0.04 0.93 0.20 1ry2A1 ILE 428 HD13 -0.26 0.00 -0.13 -0.04 0.88 0.45 1ry2A1 GLU 429 H 0.02 0.03 -0.55 -0.55 8.60 7.56 1ry2A1 GLU 429 HA -0.04 0.11 0.30 -0.75 4.29 3.90 1ry2A1 GLU 429 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 1ry2A1 GLU 429 HB3 -0.03 -0.09 0.14 -0.04 1.99 1.97 1ry2A1 GLU 429 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1ry2A1 GLU 429 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1ry2A1 ASN 430 H -0.07 0.07 -0.07 -0.55 8.53 7.92 1ry2A1 ASN 430 HA -0.07 0.05 0.30 -0.75 4.76 4.29 1ry2A1 ASN 430 HB2 -0.10 -0.03 0.08 -0.04 2.88 2.78 1ry2A1 ASN 430 HB3 -0.24 -0.01 -0.03 -0.04 2.79 2.46 1ry2A1 ASN 430 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 1ry2A1 ASN 430 HD22 -0.12 -0.02 -0.04 -0.04 7.74 7.52 1ry2A1 HIS 431 H -0.09 0.02 -0.60 -0.55 8.41 7.19 1ry2A1 HIS 431 HA -0.03 -0.14 0.36 -0.75 4.63 4.06 1ry2A1 HIS 431 HB2 -0.16 0.22 0.04 -0.04 3.26 3.33 1ry2A1 HIS 431 HB3 -0.08 -0.03 -0.09 -0.04 3.20 2.95 1ry2A1 HIS 431 HD2 0.03 0.12 0.14 -0.04 6.97 7.21 1ry2A1 HIS 431 HE1 0.13 -0.09 -0.24 -0.04 7.75 7.51 1ry2A1 SER 432 H 0.03 -0.05 0.25 -0.55 8.46 8.15 1ry2A1 SER 432 HA -0.03 0.24 0.65 -0.75 4.49 4.59 1ry2A1 SER 432 HB2 -0.02 0.02 0.07 -0.04 3.95 3.97 1ry2A1 SER 432 HB3 -0.02 0.06 0.13 -0.04 3.93 4.06 1ry2A1 LEU 433 H 0.03 -0.06 0.11 -0.55 8.37 7.89 1ry2A1 LEU 433 HA -0.00 -0.07 0.33 -0.75 4.35 3.86 1ry2A1 LEU 433 HB2 -0.05 0.02 0.13 -0.04 1.64 1.69 1ry2A1 LEU 433 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.49 1ry2A1 LEU 433 HG -0.07 -0.03 -0.94 -0.04 1.64 0.56 1ry2A1 LEU 433 HD13 -0.12 0.11 -0.05 -0.04 0.93 0.83 1ry2A1 LEU 433 HD23 -0.26 -0.03 -0.07 -0.04 0.89 0.49 1ry2A1 LYS 434 H -0.02 -0.01 -0.24 -0.55 8.42 7.60 1ry2A1 LYS 434 HA -0.03 0.27 0.54 -0.75 4.32 4.34 1ry2A1 LYS 434 HB2 -0.02 -0.12 0.02 -0.04 1.87 1.71 1ry2A1 LYS 434 HB3 -0.02 0.03 0.11 -0.04 1.79 1.87 1ry2A1 LYS 434 HG2 -0.03 0.14 -0.09 -0.04 1.46 1.44 1ry2A1 LYS 434 HG3 -0.02 -0.10 -0.00 -0.04 1.46 1.30 1ry2A1 LYS 434 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 1ry2A1 LYS 434 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.61 1ry2A1 LYS 434 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1ry2A1 LYS 434 HE3 -0.04 0.05 0.06 -0.04 2.99 3.02 1ry2A1 SER 435 H -0.01 -0.13 -0.58 -0.55 8.46 7.19 1ry2A1 SER 435 HA 0.00 0.06 0.38 -0.75 4.49 4.18 1ry2A1 SER 435 HB2 0.01 0.10 -0.22 -0.04 3.95 3.80 1ry2A1 SER 435 HB3 0.00 -0.10 0.03 -0.04 3.93 3.82 1ry2A1 LEU 436 H -0.02 0.14 -0.33 -0.55 8.37 7.60 1ry2A1 LEU 436 HA -0.01 0.06 0.55 -0.75 4.35 4.20 1ry2A1 LEU 436 HB2 -0.05 0.15 -0.01 -0.04 1.64 1.69 1ry2A1 LEU 436 HB3 -0.03 -0.06 -0.11 -0.04 1.64 1.39 1ry2A1 LEU 436 HG -0.03 -0.04 -0.08 -0.04 1.64 1.44 1ry2A1 LEU 436 HD13 0.04 0.03 -0.24 -0.04 0.93 0.71 1ry2A1 LEU 436 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.78 1ry2A1 ARG 437 H -0.02 0.05 0.27 -0.55 8.46 8.22 1ry2A1 ARG 437 HA -0.00 0.19 0.89 -0.75 4.34 4.66 1ry2A1 ARG 437 HB2 0.01 0.13 0.19 -0.04 1.90 2.19 1ry2A1 ARG 437 HB3 0.03 -0.04 0.11 -0.04 1.80 1.86 1ry2A1 ARG 437 HG2 0.02 0.18 -0.17 -0.04 1.67 1.67 1ry2A1 ARG 437 HG3 0.04 -0.01 -0.04 -0.04 1.67 1.62 1ry2A1 ARG 437 HD2 0.05 -0.01 0.07 -0.04 3.22 3.29 1ry2A1 ARG 437 HD3 0.07 -0.07 0.01 -0.04 3.22 3.19 1ry2A1 CYS 438 H -0.02 0.04 0.28 -0.55 8.50 8.24 1ry2A1 CYS 438 HA -0.02 0.21 0.74 -0.75 4.58 4.76 1ry2A1 CYS 438 HB2 0.03 0.13 -0.17 -0.04 2.97 2.92 1ry2A1 CYS 438 HB3 0.02 -0.08 0.08 -0.04 2.97 2.95 1ry2A1 LEU 439 H -0.04 0.50 0.21 -0.55 8.37 8.48 1ry2A1 LEU 439 HA 0.09 0.19 1.02 -0.75 4.35 4.89 1ry2A1 LEU 439 HB2 -0.32 0.04 0.12 -0.04 1.64 1.44 1ry2A1 LEU 439 HB3 -0.36 -0.11 0.05 -0.04 1.64 1.18 1ry2A1 LEU 439 HG -0.22 0.11 -0.24 -0.04 1.64 1.25 1ry2A1 LEU 439 HD13 -0.80 -0.03 -0.14 -0.04 0.93 -0.08 1ry2A1 LEU 439 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.70 1ry2A1 GLY 440 H 0.27 0.26 0.27 -0.55 8.43 8.69 1ry2A1 GLY 440 HA2 0.21 0.18 0.87 -0.51 4.01 4.76 1ry2A1 GLY 440 HA3 0.38 0.01 0.38 -0.51 4.01 4.28 1ry2A1 SER 441 H 0.26 0.64 0.40 -0.55 8.46 9.21 1ry2A1 SER 441 HA 0.07 0.38 1.06 -0.75 4.49 5.24 1ry2A1 SER 441 HB2 0.15 0.02 -0.12 -0.04 3.95 3.96 1ry2A1 SER 441 HB3 0.20 -0.06 0.07 -0.04 3.93 4.11 1ry2A1 VAL 442 H 0.01 0.44 0.33 -0.55 8.24 8.48 1ry2A1 VAL 442 HA 0.19 0.23 0.65 -0.75 4.13 4.44 1ry2A1 VAL 442 HB 0.26 0.12 -0.14 -0.04 2.12 2.32 1ry2A1 VAL 442 HG13 -0.55 -0.00 -0.28 -0.04 0.97 0.10 1ry2A1 VAL 442 HG23 0.26 0.01 -0.06 -0.04 0.95 1.12 1ry2A1 GLY 443 H 0.15 0.24 0.07 -0.55 8.43 8.34 1ry2A1 GLY 443 HA2 0.34 -0.04 0.39 -0.51 4.01 4.19 1ry2A1 GLY 443 HA3 0.25 0.17 0.93 -0.51 4.01 4.86 1ry2A1 GLU 444 H 0.12 0.36 -0.18 -0.55 8.60 8.35 1ry2A1 GLU 444 HA 0.11 0.06 0.47 -0.75 4.29 4.18 1ry2A1 GLU 444 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1ry2A1 GLU 444 HB3 0.05 0.03 -0.10 -0.04 1.99 1.94 1ry2A1 GLU 444 HG2 0.06 -0.13 -0.14 -0.04 2.34 2.09 1ry2A1 GLU 444 HG3 0.06 0.24 -0.19 -0.04 2.34 2.41 1ry2A1 PRO 445 HA 0.11 0.07 0.37 -0.51 4.44 4.48 1ry2A1 PRO 445 HB2 0.08 -0.00 -0.02 -0.04 2.28 2.30 1ry2A1 PRO 445 HB3 0.09 0.12 0.02 -0.04 2.02 2.22 1ry2A1 PRO 445 HG2 0.06 -0.02 -0.00 -0.04 2.03 2.03 1ry2A1 PRO 445 HG3 0.07 0.02 0.01 -0.04 2.03 2.09 1ry2A1 PRO 445 HD2 0.06 0.12 0.17 -0.04 3.68 3.98 1ry2A1 PRO 445 HD3 0.09 0.07 0.19 -0.04 3.65 3.96 1ry2A1 ILE 446 H 0.14 0.24 0.12 -0.55 8.25 8.20 1ry2A1 ILE 446 HA 0.13 0.10 0.92 -0.75 4.18 4.58 1ry2A1 ILE 446 HB 0.18 -0.01 -0.03 -0.04 1.89 1.99 1ry2A1 ILE 446 HG12 0.34 0.23 -0.25 -0.04 1.49 1.77 1ry2A1 ILE 446 HG13 0.19 -0.09 -0.07 -0.04 1.21 1.20 1ry2A1 ILE 446 HG23 0.33 0.03 0.11 -0.04 0.93 1.35 1ry2A1 ILE 446 HD13 0.26 0.01 -0.15 -0.04 0.88 0.96 1ry2A1 ALA 447 H 0.13 0.12 0.03 -0.55 8.40 8.13 1ry2A1 ALA 447 HA 0.12 0.08 0.32 -0.75 4.34 4.11 1ry2A1 ALA 447 HB3 0.10 0.00 0.06 -0.04 1.41 1.53 1ry2A1 ALA 448 H 0.12 0.16 0.11 -0.55 8.40 8.24 1ry2A1 ALA 448 HA 0.18 0.22 0.46 -0.75 4.34 4.44 1ry2A1 ALA 448 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1ry2A1 GLU 449 H 0.14 0.16 0.00 -0.55 8.60 8.36 1ry2A1 GLU 449 HA 0.19 0.10 0.39 -0.75 4.29 4.22 1ry2A1 GLU 449 HB2 0.12 0.07 0.02 -0.04 2.09 2.26 1ry2A1 GLU 449 HB3 0.10 0.06 0.09 -0.04 1.99 2.20 1ry2A1 GLU 449 HG2 0.08 -0.02 0.00 -0.04 2.34 2.37 1ry2A1 GLU 449 HG3 0.10 -0.08 -0.15 -0.04 2.34 2.18 1ry2A1 VAL 450 H 0.21 0.04 -0.54 -0.55 8.24 7.39 1ry2A1 VAL 450 HA 0.30 0.14 0.47 -0.75 4.13 4.28 1ry2A1 VAL 450 HB 0.10 0.05 -0.03 -0.04 2.12 2.19 1ry2A1 VAL 450 HG13 0.19 -0.02 -0.15 -0.04 0.97 0.95 1ry2A1 VAL 450 HG23 0.20 0.03 -0.15 -0.04 0.95 0.99 1ry2A1 TRP 451 H 0.45 0.24 -0.38 -0.55 7.97 7.74 1ry2A1 TRP 451 HA 0.27 0.05 0.44 -0.75 4.62 4.63 1ry2A1 TRP 451 HB2 0.15 0.29 0.14 -0.04 3.23 3.77 1ry2A1 TRP 451 HB3 0.14 -0.01 0.20 -0.04 3.23 3.52 1ry2A1 TRP 451 HD1 0.13 -0.01 0.03 -0.04 7.22 7.33 1ry2A1 TRP 451 HE1 0.06 0.03 -0.08 -0.04 10.20 10.17 1ry2A1 TRP 451 HE3 0.10 0.01 -0.44 -0.04 7.59 7.22 1ry2A1 TRP 451 HZ2 0.02 0.09 -0.06 -0.04 7.44 7.45 1ry2A1 TRP 451 HZ3 0.04 0.01 -0.07 -0.04 7.13 7.07 1ry2A1 TRP 451 HH2 0.02 0.05 -0.08 -0.04 7.19 7.15 1ry2A1 GLU 452 H 0.50 0.66 -0.03 -0.55 8.60 9.18 1ry2A1 GLU 452 HA 0.45 0.06 0.38 -0.75 4.29 4.43 1ry2A1 GLU 452 HB2 0.28 0.06 0.15 -0.04 2.09 2.55 1ry2A1 GLU 452 HB3 0.24 -0.00 -0.01 -0.04 1.99 2.17 1ry2A1 GLU 452 HG2 0.33 0.26 0.05 -0.04 2.34 2.94 1ry2A1 GLU 452 HG3 0.20 -0.06 -0.05 -0.04 2.34 2.39 1ry2A1 TRP 453 H 0.43 0.58 -0.13 -0.55 7.97 8.30 1ry2A1 TRP 453 HA 0.08 -0.01 0.35 -0.75 4.62 4.28 1ry2A1 TRP 453 HB2 0.10 0.07 0.15 -0.04 3.23 3.50 1ry2A1 TRP 453 HB3 0.12 0.07 0.13 -0.04 3.23 3.51 1ry2A1 TRP 453 HD1 0.05 -0.00 0.05 -0.04 7.22 7.28 1ry2A1 TRP 453 HE1 0.04 -0.06 -0.01 -0.04 10.20 10.14 1ry2A1 TRP 453 HE3 0.13 0.13 -0.04 -0.04 7.59 7.77 1ry2A1 TRP 453 HZ2 0.15 0.02 -0.22 -0.04 7.44 7.34 1ry2A1 TRP 453 HZ3 0.14 -0.02 0.05 -0.04 7.13 7.25 1ry2A1 TRP 453 HH2 0.36 -0.08 -0.23 -0.04 7.19 7.20 1ry2A1 TYR 454 H 0.36 0.39 -0.55 -0.55 8.29 7.94 1ry2A1 TYR 454 HA -0.50 -0.05 0.45 -0.75 4.56 3.70 1ry2A1 TYR 454 HB2 0.16 0.13 0.14 -0.04 3.06 3.45 1ry2A1 TYR 454 HB3 -0.22 0.17 0.15 -0.04 2.98 3.04 1ry2A1 TYR 454 HD2 -0.19 -0.02 -0.02 -0.04 7.15 6.88 1ry2A1 TYR 454 HE2 0.18 -0.03 -0.17 -0.04 6.85 6.79 1ry2A1 SER 455 H -0.19 0.61 -0.09 -0.55 8.46 8.25 1ry2A1 SER 455 HA -0.50 0.06 0.39 -0.75 4.49 3.69 1ry2A1 SER 455 HB2 -1.01 -0.00 0.07 -0.04 3.95 2.96 1ry2A1 SER 455 HB3 -0.08 0.02 0.18 -0.04 3.93 4.01 1ry2A1 GLU 456 H -0.15 0.45 -0.24 -0.55 8.60 8.10 1ry2A1 GLU 456 HA -0.11 0.09 0.86 -0.75 4.29 4.37 1ry2A1 GLU 456 HB2 0.00 -0.02 -0.05 -0.04 2.09 1.97 1ry2A1 GLU 456 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 1ry2A1 GLU 456 HG2 -0.06 0.04 -0.36 -0.04 2.34 1.91 1ry2A1 GLU 456 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 1ry2A1 LYS 457 H -0.41 0.51 0.12 -0.55 8.42 8.09 1ry2A1 LYS 457 HA -0.24 0.12 0.53 -0.75 4.32 3.97 1ry2A1 LYS 457 HB2 -1.06 0.06 0.19 -0.04 1.87 1.02 1ry2A1 LYS 457 HB3 -0.45 -0.04 0.00 -0.04 1.79 1.26 1ry2A1 LYS 457 HG2 -0.33 -0.00 0.12 -0.04 1.46 1.21 1ry2A1 LYS 457 HG3 -0.20 -0.08 0.05 -0.04 1.46 1.19 1ry2A1 LYS 457 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.61 1ry2A1 LYS 457 HD3 -0.10 0.06 -0.07 -0.04 1.68 1.53 1ry2A1 LYS 457 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.04 1ry2A1 LYS 457 HE3 0.22 -0.06 0.02 -0.04 2.99 3.12 1ry2A1 ILE 458 H -0.54 0.19 0.07 -0.55 8.25 7.42 1ry2A1 ILE 458 HA -0.37 0.10 0.47 -0.75 4.18 3.63 1ry2A1 ILE 458 HB -0.29 0.18 0.20 -0.04 1.89 1.94 1ry2A1 ILE 458 HG12 0.24 -0.06 -0.01 -0.04 1.49 1.61 1ry2A1 ILE 458 HG13 -0.21 0.01 -0.03 -0.04 1.21 0.93 1ry2A1 ILE 458 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 1ry2A1 ILE 458 HD13 -0.72 -0.03 -0.08 -0.04 0.88 0.01 1ry2A1 GLY 459 H -0.36 0.37 -0.13 -0.55 8.43 7.76 1ry2A1 GLY 459 HA2 -0.21 0.10 0.31 -0.51 4.01 3.70 1ry2A1 GLY 459 HA3 -0.28 0.04 0.25 -0.51 4.01 3.52 1ry2A1 LYS 460 H -0.20 0.11 -0.94 -0.55 8.42 6.84 1ry2A1 LYS 460 HA -0.11 0.14 0.24 -0.75 4.32 3.84 1ry2A1 LYS 460 HB2 -0.09 0.15 -0.09 -0.04 1.87 1.80 1ry2A1 LYS 460 HB3 -0.07 -0.11 0.13 -0.04 1.79 1.70 1ry2A1 LYS 460 HG2 -0.13 0.14 -0.32 -0.04 1.46 1.10 1ry2A1 LYS 460 HG3 -0.09 -0.03 -0.08 -0.04 1.46 1.23 1ry2A1 LYS 460 HD2 -0.09 -0.15 0.03 -0.04 1.69 1.44 1ry2A1 LYS 460 HD3 -0.14 0.13 0.03 -0.04 1.68 1.66 1ry2A1 LYS 460 HE2 -0.15 0.05 -0.01 -0.04 2.99 2.83 1ry2A1 LYS 460 HE3 -0.09 -0.03 0.05 -0.04 2.99 2.88 1ry2A1 ASN 461 H -0.13 0.22 -0.22 -0.55 8.53 7.86 1ry2A1 ASN 461 HA -0.08 0.02 0.32 -0.75 4.76 4.27 1ry2A1 ASN 461 HB2 -0.00 -0.06 0.08 -0.04 2.88 2.86 1ry2A1 ASN 461 HB3 -0.02 -0.05 -0.04 -0.04 2.79 2.63 1ry2A1 ASN 461 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 1ry2A1 ASN 461 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.66 1ry2A1 GLU 462 H -0.07 -0.19 0.06 -0.55 8.60 7.85 1ry2A1 GLU 462 HA -0.01 -0.06 0.31 -0.75 4.29 3.78 1ry2A1 GLU 462 HB2 -0.01 -0.14 0.22 -0.04 2.09 2.12 1ry2A1 GLU 462 HB3 -0.02 0.27 0.06 -0.04 1.99 2.26 1ry2A1 GLU 462 HG2 -0.05 0.21 -0.22 -0.04 2.34 2.24 1ry2A1 GLU 462 HG3 -0.04 0.01 -0.26 -0.04 2.34 2.01 1ry2A1 ILE 463 H -0.08 -0.11 0.16 -0.55 8.25 7.68 1ry2A1 ILE 463 HA -0.03 0.24 0.88 -0.75 4.18 4.52 1ry2A1 ILE 463 HB -0.08 0.07 -0.12 -0.04 1.89 1.71 1ry2A1 ILE 463 HG12 -0.04 -0.11 -0.40 -0.04 1.49 0.90 1ry2A1 ILE 463 HG13 -0.03 0.44 0.01 -0.04 1.21 1.59 1ry2A1 ILE 463 HG23 -0.13 -0.03 -0.29 -0.04 0.93 0.45 1ry2A1 ILE 463 HD13 -0.02 0.03 0.07 -0.04 0.88 0.92 1ry2A1 PRO 464 HA 0.01 -0.01 0.35 -0.51 4.44 4.28 1ry2A1 PRO 464 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.29 1ry2A1 PRO 464 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1ry2A1 PRO 464 HG2 0.01 0.25 0.24 -0.04 2.03 2.49 1ry2A1 PRO 464 HG3 0.02 -0.01 0.13 -0.04 2.03 2.13 1ry2A1 PRO 464 HD2 -0.01 0.40 0.35 -0.04 3.68 4.38 1ry2A1 PRO 464 HD3 -0.01 0.15 0.30 -0.04 3.65 4.05 1ry2A1 ILE 465 H 0.05 0.19 0.04 -0.55 8.25 7.98 1ry2A1 ILE 465 HA -0.09 0.22 0.74 -0.75 4.18 4.30 1ry2A1 ILE 465 HB -0.31 -0.04 0.04 -0.04 1.89 1.53 1ry2A1 ILE 465 HG12 -0.54 -0.04 -0.07 -0.04 1.49 0.79 1ry2A1 ILE 465 HG13 -0.44 0.23 -0.39 -0.04 1.21 0.57 1ry2A1 ILE 465 HG23 -0.27 -0.04 -0.27 -0.04 0.93 0.31 1ry2A1 ILE 465 HD13 -1.07 -0.03 -0.17 -0.04 0.88 -0.43 1ry2A1 VAL 466 H 0.03 0.73 0.24 -0.55 8.24 8.68 1ry2A1 VAL 466 HA 0.04 0.13 0.88 -0.75 4.13 4.42 1ry2A1 VAL 466 HB -0.22 -0.03 0.00 -0.04 2.12 1.83 1ry2A1 VAL 466 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.65 1ry2A1 VAL 466 HG23 -0.24 0.03 0.15 -0.04 0.95 0.85 1ry2A1 ASP 467 H 0.13 0.28 0.12 -0.55 8.40 8.39 1ry2A1 ASP 467 HA 0.18 0.03 0.73 -0.75 4.63 4.83 1ry2A1 ASP 467 HB2 0.34 0.02 0.03 -0.04 2.71 3.06 1ry2A1 ASP 467 HB3 0.13 0.12 0.24 -0.04 2.70 3.15 1ry2A1 THR 468 H 0.12 0.58 0.28 -0.55 8.28 8.71 1ry2A1 THR 468 HA -0.13 0.11 0.62 -0.75 4.39 4.24 1ry2A1 THR 468 HB -0.94 -0.08 -0.10 -0.04 4.32 3.16 1ry2A1 THR 468 HG23 -0.40 0.07 -0.04 -0.04 1.22 0.81 1ry2A1 TYR 469 H 0.14 0.67 0.38 -0.55 8.29 8.94 1ry2A1 TYR 469 HA 0.19 0.05 0.74 -0.75 4.56 4.78 1ry2A1 TYR 469 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 1ry2A1 TYR 469 HB3 0.04 0.21 0.31 -0.04 2.98 3.49 1ry2A1 TYR 469 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.12 1ry2A1 TYR 469 HE2 0.05 0.00 -0.10 -0.04 6.85 6.75 1ry2A1 TRP 470 H -0.14 0.31 0.20 -0.55 7.97 7.79 1ry2A1 TRP 470 HA -0.43 0.04 0.34 -0.75 4.62 3.81 1ry2A1 TRP 470 HB2 0.04 0.17 -0.17 -0.04 3.23 3.23 1ry2A1 TRP 470 HB3 -0.00 -0.08 -0.03 -0.04 3.23 3.08 1ry2A1 TRP 470 HD1 0.02 0.11 -0.60 -0.04 7.22 6.70 1ry2A1 TRP 470 HE1 0.18 0.02 -0.19 -0.04 10.20 10.18 1ry2A1 TRP 470 HE3 0.15 0.05 -0.63 -0.04 7.59 7.12 1ry2A1 TRP 470 HZ2 0.25 -0.03 -0.24 -0.04 7.44 7.38 1ry2A1 TRP 470 HZ3 0.07 0.23 -0.40 -0.04 7.13 6.98 1ry2A1 TRP 470 HH2 -0.01 0.15 -0.55 -0.04 7.19 6.74 1ry2A1 GLN 471 H 0.20 0.19 0.09 -0.55 8.47 8.41 1ry2A1 GLN 471 HA -0.26 0.25 0.88 -0.75 4.36 4.47 1ry2A1 GLN 471 HB2 0.18 -0.12 0.06 -0.04 2.15 2.22 1ry2A1 GLN 471 HB3 0.07 0.00 0.17 -0.04 2.02 2.21 1ry2A1 GLN 471 HG2 -0.04 0.08 -0.18 -0.04 2.40 2.22 1ry2A1 GLN 471 HG3 -0.09 -0.12 -0.21 -0.04 2.39 1.93 1ry2A1 GLN 471 HE21 0.03 0.71 0.24 -0.04 6.97 7.91 1ry2A1 GLN 471 HE22 0.07 -0.11 0.02 -0.04 7.69 7.63 1ry2A1 THR 472 H -0.00 0.20 0.17 -0.55 8.28 8.10 1ry2A1 THR 472 HA 0.01 0.07 0.43 -0.75 4.39 4.14 1ry2A1 THR 472 HB 0.12 0.02 0.11 -0.04 4.32 4.53 1ry2A1 THR 472 HG23 0.14 0.03 0.03 -0.04 1.22 1.38 1ry2A1 GLU 473 H 0.16 -0.01 -0.20 -0.55 8.60 8.01 1ry2A1 GLU 473 HA 0.07 0.18 0.55 -0.75 4.29 4.33 1ry2A1 GLU 473 HB2 0.21 -0.03 0.00 -0.04 2.09 2.23 1ry2A1 GLU 473 HB3 -0.03 0.10 0.01 -0.04 1.99 2.02 1ry2A1 GLU 473 HG2 -0.62 0.10 -0.02 -0.04 2.34 1.76 1ry2A1 GLU 473 HG3 -0.06 0.01 -0.03 -0.04 2.34 2.22 1ry2A1 SER 474 H 0.36 -0.09 -0.32 -0.55 8.46 7.86 1ry2A1 SER 474 HA 0.85 0.11 0.37 -0.75 4.49 5.07 1ry2A1 SER 474 HB2 0.49 0.11 0.04 -0.04 3.95 4.55 1ry2A1 SER 474 HB3 0.41 -0.24 0.10 -0.04 3.93 4.16 1ry2A1 GLY 475 H 0.51 0.10 -0.59 -0.55 8.43 7.92 1ry2A1 GLY 475 HA2 0.33 -0.04 0.28 -0.51 4.01 4.06 1ry2A1 GLY 475 HA3 0.34 0.33 0.45 -0.51 4.01 4.61 1ry2A1 SER 476 H 0.36 0.60 -0.72 -0.55 8.46 8.15 1ry2A1 SER 476 HA -0.66 0.11 0.54 -0.75 4.49 3.72 1ry2A1 SER 476 HB2 -0.49 -0.03 -0.07 -0.04 3.95 3.32 1ry2A1 SER 476 HB3 -0.35 0.01 -0.31 -0.04 3.93 3.24 1ry2A1 HIS 477 H -0.87 0.12 -0.05 -0.55 8.41 7.07 1ry2A1 HIS 477 HA -0.32 -0.04 0.12 -0.75 4.63 3.64 1ry2A1 HIS 477 HB2 -0.65 -0.00 -0.02 -0.04 3.26 2.54 1ry2A1 HIS 477 HB3 -0.30 0.04 -0.21 -0.04 3.20 2.70 1ry2A1 HIS 477 HD2 -2.02 -0.07 -0.25 -0.04 6.97 4.58 1ry2A1 HIS 477 HE1 -1.00 0.07 -0.10 -0.04 7.75 6.67 1ry2A1 LEU 478 H 0.14 0.72 0.40 -0.55 8.37 9.09 1ry2A1 LEU 478 HA -0.10 0.12 0.68 -0.75 4.35 4.30 1ry2A1 LEU 478 HB2 -0.04 -0.06 0.15 -0.04 1.64 1.64 1ry2A1 LEU 478 HB3 0.21 -0.06 0.03 -0.04 1.64 1.78 1ry2A1 LEU 478 HG 0.07 -0.00 -0.09 -0.04 1.64 1.58 1ry2A1 LEU 478 HD13 -0.30 0.03 -0.02 -0.04 0.93 0.60 1ry2A1 LEU 478 HD23 0.11 -0.06 -0.06 -0.04 0.89 0.84 1ry2A1 VAL 479 H 0.25 0.30 0.21 -0.55 8.24 8.45 1ry2A1 VAL 479 HA 0.06 0.12 0.91 -0.75 4.13 4.47 1ry2A1 VAL 479 HB -0.02 0.06 -0.41 -0.04 2.12 1.71 1ry2A1 VAL 479 HG13 0.16 -0.01 -0.23 -0.04 0.97 0.85 1ry2A1 VAL 479 HG23 0.01 0.01 -0.22 -0.04 0.95 0.70 1ry2A1 THR 480 H -0.01 0.65 0.23 -0.55 8.28 8.60 1ry2A1 THR 480 HA -0.07 0.20 0.74 -0.75 4.39 4.51 1ry2A1 THR 480 HB -0.20 -0.16 -0.21 -0.04 4.32 3.71 1ry2A1 THR 480 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1ry2A1 PRO 481 HA -0.09 -0.01 0.59 -0.51 4.44 4.43 1ry2A1 PRO 481 HB2 -0.02 0.07 -0.10 -0.04 2.28 2.19 1ry2A1 PRO 481 HB3 -0.02 0.09 0.04 -0.04 2.02 2.09 1ry2A1 PRO 481 HG2 0.03 0.04 0.12 -0.04 2.03 2.17 1ry2A1 PRO 481 HG3 -0.09 -0.08 -0.30 -0.04 2.03 1.51 1ry2A1 PRO 481 HD2 -0.08 -0.03 0.09 -0.04 3.68 3.61 1ry2A1 PRO 481 HD3 -0.07 0.29 0.15 -0.04 3.65 3.98 1ry2A1 LEU 482 H -0.08 0.08 0.15 -0.55 8.37 7.97 1ry2A1 LEU 482 HA -0.03 0.22 0.82 -0.75 4.35 4.61 1ry2A1 LEU 482 HB2 -0.04 -0.32 0.17 -0.04 1.64 1.41 1ry2A1 LEU 482 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 1ry2A1 LEU 482 HG -0.15 0.03 -0.04 -0.04 1.64 1.44 1ry2A1 LEU 482 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 1ry2A1 LEU 482 HD23 -0.06 0.03 -0.28 -0.04 0.89 0.54 1ry2A1 ALA 483 H -0.04 0.61 0.28 -0.55 8.40 8.71 1ry2A1 ALA 483 HA -0.01 -0.03 0.28 -0.75 4.34 3.83 1ry2A1 ALA 483 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1ry2A1 GLY 484 H 0.04 -0.23 -0.62 -0.55 8.43 7.08 1ry2A1 GLY 484 HA2 0.04 0.26 0.79 -0.51 4.01 4.59 1ry2A1 GLY 484 HA3 0.06 -0.01 0.21 -0.51 4.01 3.75 1ry2A1 GLY 485 H 0.07 0.05 0.04 -0.55 8.43 8.04 1ry2A1 GLY 485 HA2 0.04 0.02 0.35 -0.51 4.01 3.92 1ry2A1 GLY 485 HA3 0.05 -0.05 0.32 -0.51 4.01 3.82 1ry2A1 VAL 486 H -0.04 0.16 -0.19 -0.55 8.24 7.62 1ry2A1 VAL 486 HA -0.16 0.03 0.84 -0.75 4.13 4.08 1ry2A1 VAL 486 HB -0.13 0.07 0.06 -0.04 2.12 2.07 1ry2A1 VAL 486 HG13 -0.39 -0.02 0.02 -0.04 0.97 0.54 1ry2A1 VAL 486 HG23 -0.05 0.06 0.20 -0.04 0.95 1.12 1ry2A1 THR 487 H -0.04 0.05 0.15 -0.55 8.28 7.89 1ry2A1 THR 487 HA 0.02 0.19 0.42 -0.75 4.39 4.26 1ry2A1 THR 487 HB 0.02 -0.06 0.12 -0.04 4.32 4.35 1ry2A1 THR 487 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1ry2A1 PRO 488 HA 0.10 0.20 0.72 -0.51 4.44 4.96 1ry2A1 PRO 488 HB2 0.38 -0.04 -0.07 -0.04 2.28 2.51 1ry2A1 PRO 488 HB3 0.15 0.02 0.06 -0.04 2.02 2.21 1ry2A1 PRO 488 HG2 0.15 0.02 0.02 -0.04 2.03 2.18 1ry2A1 PRO 488 HG3 0.09 0.06 -0.05 -0.04 2.03 2.09 1ry2A1 PRO 488 HD2 0.04 0.05 0.08 -0.04 3.68 3.81 1ry2A1 PRO 488 HD3 0.02 0.01 0.19 -0.04 3.65 3.82 1ry2A1 MET 489 H 0.12 0.22 0.13 -0.55 8.47 8.39 1ry2A1 MET 489 HA 0.15 0.03 0.53 -0.75 4.52 4.47 1ry2A1 MET 489 HB2 0.18 -0.01 -0.05 -0.04 2.15 2.23 1ry2A1 MET 489 HB3 0.16 -0.00 -0.06 -0.04 2.03 2.10 1ry2A1 MET 489 HG2 0.09 0.13 -0.05 -0.04 2.63 2.75 1ry2A1 MET 489 HG3 0.12 0.06 -0.63 -0.04 2.56 2.07 1ry2A1 MET 489 HE3 0.26 -0.01 -0.06 -0.04 2.10 2.25 1ry2A1 LYS 490 H -0.09 0.17 0.06 -0.55 8.42 8.01 1ry2A1 LYS 490 HA -0.26 0.30 1.00 -0.75 4.32 4.60 1ry2A1 LYS 490 HB2 -0.41 -0.07 0.15 -0.04 1.87 1.50 1ry2A1 LYS 490 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.74 1ry2A1 LYS 490 HG2 -0.19 0.12 -0.08 -0.04 1.46 1.28 1ry2A1 LYS 490 HG3 -0.49 -0.03 -0.27 -0.04 1.46 0.63 1ry2A1 LYS 490 HD2 -0.54 -0.06 -0.06 -0.04 1.69 0.99 1ry2A1 LYS 490 HD3 0.18 0.01 -0.04 -0.04 1.68 1.78 1ry2A1 LYS 490 HE2 -0.29 0.07 -0.05 -0.04 2.99 2.68 1ry2A1 LYS 490 HE3 -1.15 0.03 -0.08 -0.04 2.99 1.75 1ry2A1 PRO 491 HA -2.74 0.12 0.33 -0.51 4.44 1.65 1ry2A1 PRO 491 HB2 -0.27 -0.06 0.04 -0.04 2.28 1.95 1ry2A1 PRO 491 HB3 -0.40 0.02 0.10 -0.04 2.02 1.71 1ry2A1 PRO 491 HG2 -0.31 0.04 0.06 -0.04 2.03 1.77 1ry2A1 PRO 491 HG3 -1.60 0.10 0.04 -0.04 2.03 0.53 1ry2A1 PRO 491 HD2 -0.31 0.06 0.20 -0.04 3.68 3.60 1ry2A1 PRO 491 HD3 -0.63 0.34 0.11 -0.04 3.65 3.44 1ry2A1 GLY 492 H -0.11 0.00 -0.34 -0.55 8.43 7.44 1ry2A1 GLY 492 HA2 0.02 0.34 0.96 -0.51 4.01 4.82 1ry2A1 GLY 492 HA3 0.36 -0.10 0.29 -0.51 4.01 4.05 1ry2A1 SER 493 H -0.74 1.02 0.28 -0.55 8.46 8.48 1ry2A1 SER 493 HA -0.95 0.16 0.99 -0.75 4.49 3.93 1ry2A1 SER 493 HB2 -2.73 -0.07 0.00 -0.04 3.95 1.11 1ry2A1 SER 493 HB3 -0.76 -0.01 0.19 -0.04 3.93 3.30 1ry2A1 ALA 494 H -0.43 0.49 0.25 -0.55 8.40 8.17 1ry2A1 ALA 494 HA -0.11 0.27 0.85 -0.75 4.34 4.59 1ry2A1 ALA 494 HB3 -0.07 0.01 0.07 -0.04 1.41 1.37 1ry2A1 SER 495 H -0.44 -0.03 -0.19 -0.55 8.46 7.25 1ry2A1 SER 495 HA -0.84 -0.09 0.33 -0.75 4.49 3.14 1ry2A1 SER 495 HB2 -0.19 0.17 -0.53 -0.04 3.95 3.36 1ry2A1 SER 495 HB3 -0.13 -0.01 0.11 -0.04 3.93 3.86 1ry2A1 PHE 496 H -0.15 0.28 0.11 -0.55 8.34 8.02 1ry2A1 PHE 496 HA -0.24 0.24 1.08 -0.75 4.62 4.94 1ry2A1 PHE 496 HB2 -0.76 0.00 0.02 -0.04 3.15 2.37 1ry2A1 PHE 496 HB3 -0.36 0.10 0.07 -0.04 3.06 2.82 1ry2A1 PHE 496 HD2 -0.42 0.04 -0.04 -0.04 7.28 6.81 1ry2A1 PHE 496 HE2 -0.50 0.05 -0.09 -0.04 7.38 6.79 1ry2A1 PHE 496 HZ -0.59 0.02 -0.08 -0.04 7.32 6.63 1ry2A1 PRO 497 HA 0.05 -0.00 0.62 -0.51 4.44 4.59 1ry2A1 PRO 497 HB2 0.08 0.11 0.14 -0.04 2.28 2.57 1ry2A1 PRO 497 HB3 0.09 -0.02 0.09 -0.04 2.02 2.13 1ry2A1 PRO 497 HG2 0.03 0.07 0.14 -0.04 2.03 2.22 1ry2A1 PRO 497 HG3 0.00 -0.04 0.07 -0.04 2.03 2.02 1ry2A1 PRO 497 HD2 0.05 0.11 0.22 -0.04 3.68 4.01 1ry2A1 PRO 497 HD3 -0.06 0.17 0.24 -0.04 3.65 3.95 1ry2A1 PHE 498 H 0.14 0.69 0.39 -0.55 8.34 9.01 1ry2A1 PHE 498 HA -0.26 0.03 0.41 -0.75 4.62 4.04 1ry2A1 PHE 498 HB2 -0.07 -0.06 -0.13 -0.04 3.15 2.85 1ry2A1 PHE 498 HB3 -0.09 0.10 -0.00 -0.04 3.06 3.03 1ry2A1 PHE 498 HD2 -0.03 0.11 -0.08 -0.04 7.28 7.25 1ry2A1 PHE 498 HE2 0.19 -0.04 -0.03 -0.04 7.38 7.46 1ry2A1 PHE 498 HZ 0.29 -0.05 -0.47 -0.04 7.32 7.05 1ry2A1 PHE 499 H -1.78 0.06 0.10 -0.55 8.34 6.16 1ry2A1 PHE 499 HA -0.35 0.08 0.43 -0.75 4.62 4.02 1ry2A1 PHE 499 HB2 -0.42 -0.02 0.09 -0.04 3.15 2.76 1ry2A1 PHE 499 HB3 -0.82 0.04 0.00 -0.04 3.06 2.24 1ry2A1 PHE 499 HD2 -0.56 0.01 -0.10 -0.04 7.28 6.59 1ry2A1 PHE 499 HE2 -1.00 0.02 -0.05 -0.04 7.38 6.32 1ry2A1 PHE 499 HZ -0.43 -0.05 -0.08 -0.04 7.32 6.72 1ry2A1 GLY 500 H -0.30 0.20 0.08 -0.55 8.43 7.86 1ry2A1 GLY 500 HA2 0.15 0.17 0.27 -0.51 4.01 4.08 1ry2A1 GLY 500 HA3 0.48 0.09 0.71 -0.51 4.01 4.78 1ry2A1 ILE 501 H 0.02 0.43 -0.40 -0.55 8.25 7.75 1ry2A1 ILE 501 HA -0.16 0.12 0.67 -0.75 4.18 4.05 1ry2A1 ILE 501 HB 0.01 0.19 0.11 -0.04 1.89 2.16 1ry2A1 ILE 501 HG12 -0.52 -0.07 0.02 -0.04 1.49 0.88 1ry2A1 ILE 501 HG13 -0.84 -0.03 -0.18 -0.04 1.21 0.12 1ry2A1 ILE 501 HG23 -0.13 -0.05 -0.21 -0.04 0.93 0.50 1ry2A1 ILE 501 HD13 0.04 0.01 -0.23 -0.04 0.88 0.65 1ry2A1 ASP 502 H 0.05 0.20 0.12 -0.55 8.40 8.21 1ry2A1 ASP 502 HA 0.14 0.23 0.91 -0.75 4.63 5.17 1ry2A1 ASP 502 HB2 0.06 0.09 0.04 -0.04 2.71 2.86 1ry2A1 ASP 502 HB3 0.13 -0.27 0.32 -0.04 2.70 2.84 1ry2A1 ALA 503 H 0.10 0.26 -0.01 -0.55 8.40 8.21 1ry2A1 ALA 503 HA 0.08 0.27 0.86 -0.75 4.34 4.80 1ry2A1 ALA 503 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 1ry2A1 VAL 504 H 0.04 0.64 0.39 -0.55 8.24 8.77 1ry2A1 VAL 504 HA 0.01 0.18 0.75 -0.75 4.13 4.32 1ry2A1 VAL 504 HB -0.02 0.01 -0.05 -0.04 2.12 2.02 1ry2A1 VAL 504 HG13 0.10 0.00 -0.26 -0.04 0.97 0.77 1ry2A1 VAL 504 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 1ry2A1 VAL 505 H -0.04 0.29 0.13 -0.55 8.24 8.08 1ry2A1 VAL 505 HA -0.08 0.22 0.82 -0.75 4.13 4.34 1ry2A1 VAL 505 HB -0.04 0.09 0.08 -0.04 2.12 2.21 1ry2A1 VAL 505 HG13 -0.05 0.04 -0.27 -0.04 0.97 0.65 1ry2A1 VAL 505 HG23 -0.04 -0.03 -0.18 -0.04 0.95 0.66 1ry2A1 LEU 506 H -0.16 0.73 0.19 -0.55 8.37 8.58 1ry2A1 LEU 506 HA -0.13 0.36 0.96 -0.75 4.35 4.79 1ry2A1 LEU 506 HB2 -0.37 -0.07 -0.16 -0.04 1.64 1.01 1ry2A1 LEU 506 HB3 -0.23 0.05 -0.05 -0.04 1.64 1.37 1ry2A1 LEU 506 HG -0.38 -0.03 -0.35 -0.04 1.64 0.85 1ry2A1 LEU 506 HD13 -0.54 -0.01 -0.22 -0.04 0.93 0.13 1ry2A1 LEU 506 HD23 -0.54 -0.00 -0.47 -0.04 0.89 -0.16 1ry2A1 ASP 507 H -0.06 0.36 0.20 -0.55 8.40 8.35 1ry2A1 ASP 507 HA -0.03 0.10 0.70 -0.75 4.63 4.66 1ry2A1 ASP 507 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1ry2A1 ASP 507 HB3 0.01 0.25 0.18 -0.04 2.70 3.10 1ry2A1 PRO 508 HA 0.11 0.11 0.33 -0.51 4.44 4.48 1ry2A1 PRO 508 HB2 0.07 0.05 -0.02 -0.04 2.28 2.33 1ry2A1 PRO 508 HB3 0.03 -0.05 0.09 -0.04 2.02 2.05 1ry2A1 PRO 508 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 1ry2A1 PRO 508 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1ry2A1 PRO 508 HD2 -0.00 0.09 0.30 -0.04 3.68 4.03 1ry2A1 PRO 508 HD3 -0.02 0.10 0.38 -0.04 3.65 4.07 1ry2A1 ASN 509 H 0.04 -0.01 -0.33 -0.55 8.53 7.69 1ry2A1 ASN 509 HA 0.04 0.18 0.72 -0.75 4.76 4.94 1ry2A1 ASN 509 HB2 0.02 -0.14 0.15 -0.04 2.88 2.86 1ry2A1 ASN 509 HB3 0.02 0.02 0.01 -0.04 2.79 2.79 1ry2A1 ASN 509 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1ry2A1 ASN 509 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1ry2A1 THR 510 H 0.02 0.04 0.02 -0.55 8.28 7.82 1ry2A1 THR 510 HA 0.02 0.06 0.53 -0.75 4.39 4.25 1ry2A1 THR 510 HB 0.02 -0.01 0.21 -0.04 4.32 4.50 1ry2A1 THR 510 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1ry2A1 GLY 511 H 0.04 0.30 0.25 -0.55 8.43 8.48 1ry2A1 GLY 511 HA2 0.07 0.07 0.32 -0.51 4.01 3.96 1ry2A1 GLY 511 HA3 0.06 -0.04 0.29 -0.51 4.01 3.80 1ry2A1 GLU 512 H 0.13 0.12 0.05 -0.55 8.60 8.34 1ry2A1 GLU 512 HA 0.06 0.15 0.53 -0.75 4.29 4.29 1ry2A1 GLU 512 HB2 0.29 0.00 0.12 -0.04 2.09 2.46 1ry2A1 GLU 512 HB3 0.28 0.03 -0.02 -0.04 1.99 2.25 1ry2A1 GLU 512 HG2 0.22 0.09 -0.01 -0.04 2.34 2.60 1ry2A1 GLU 512 HG3 0.15 -0.15 0.12 -0.04 2.34 2.42 1ry2A1 GLU 513 H 0.03 0.56 -0.34 -0.55 8.60 8.31 1ry2A1 GLU 513 HA 0.05 0.05 0.58 -0.75 4.29 4.22 1ry2A1 GLU 513 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 1ry2A1 GLU 513 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.91 1ry2A1 GLU 513 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.22 1ry2A1 GLU 513 HG3 0.04 0.18 -0.05 -0.04 2.34 2.47 1ry2A1 LEU 514 H 0.04 0.12 0.12 -0.55 8.37 8.11 1ry2A1 LEU 514 HA -0.06 0.16 0.49 -0.75 4.35 4.19 1ry2A1 LEU 514 HB2 0.05 -0.07 0.13 -0.04 1.64 1.72 1ry2A1 LEU 514 HB3 0.03 0.04 -0.08 -0.04 1.64 1.60 1ry2A1 LEU 514 HG 0.16 0.04 0.00 -0.04 1.64 1.80 1ry2A1 LEU 514 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 1ry2A1 LEU 514 HD23 -0.04 0.00 -0.19 -0.04 0.89 0.62 1ry2A1 ASN 515 H -0.04 0.85 0.36 -0.55 8.53 9.15 1ry2A1 ASN 515 HA 0.00 -0.03 0.56 -0.75 4.76 4.53 1ry2A1 ASN 515 HB2 -0.02 0.02 -0.00 -0.04 2.88 2.83 1ry2A1 ASN 515 HB3 -0.00 -0.00 -0.12 -0.04 2.79 2.62 1ry2A1 ASN 515 HD21 -0.02 -0.06 -0.24 -0.04 7.03 6.66 1ry2A1 ASN 515 HD22 -0.02 -0.00 -0.28 -0.04 7.74 7.40 1ry2A1 THR 516 H 0.02 0.03 0.15 -0.55 8.28 7.94 1ry2A1 THR 516 HA 0.03 0.19 0.77 -0.75 4.39 4.63 1ry2A1 THR 516 HB 0.03 0.04 0.02 -0.04 4.32 4.37 1ry2A1 THR 516 HG23 0.03 -0.04 0.13 -0.04 1.22 1.29 1ry2A1 SER 517 H 0.03 -0.02 0.09 -0.55 8.46 8.01 1ry2A1 SER 517 HA 0.05 0.07 0.38 -0.75 4.49 4.24 1ry2A1 SER 517 HB2 0.04 0.00 0.06 -0.04 3.95 4.02 1ry2A1 SER 517 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1ry2A1 HIS 518 H 0.14 0.03 0.11 -0.55 8.41 8.14 1ry2A1 HIS 518 HA 0.01 0.31 0.43 -0.75 4.63 4.62 1ry2A1 HIS 518 HB2 -0.00 -0.04 0.09 -0.04 3.26 3.27 1ry2A1 HIS 518 HB3 -0.02 -0.06 0.18 -0.04 3.20 3.26 1ry2A1 HIS 518 HD2 -0.04 -0.33 0.11 -0.04 6.97 6.66 1ry2A1 HIS 518 HE1 -0.11 -0.00 -0.15 -0.04 7.75 7.45 1ry2A1 ALA 519 H -0.07 0.25 0.32 -0.55 8.40 8.36 1ry2A1 ALA 519 HA 0.10 0.04 0.54 -0.75 4.34 4.27 1ry2A1 ALA 519 HB3 0.02 0.02 -0.12 -0.04 1.41 1.30 1ry2A1 GLU 520 H 0.00 0.16 0.17 -0.55 8.60 8.38 1ry2A1 GLU 520 HA -0.04 0.33 1.12 -0.75 4.29 4.95 1ry2A1 GLU 520 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1ry2A1 GLU 520 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 1ry2A1 GLU 520 HG2 -0.00 -0.05 0.19 -0.04 2.34 2.44 1ry2A1 GLU 520 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1ry2A1 GLY 521 H -0.03 0.84 0.50 -0.55 8.43 9.19 1ry2A1 GLY 521 HA2 -0.02 0.02 0.55 -0.51 4.01 4.04 1ry2A1 GLY 521 HA3 -0.04 0.27 0.40 -0.51 4.01 4.12 1ry2A1 VAL 522 H -0.08 0.43 0.23 -0.55 8.24 8.26 1ry2A1 VAL 522 HA -0.03 0.00 0.71 -0.75 4.13 4.06 1ry2A1 VAL 522 HB -0.28 0.04 -0.02 -0.04 2.12 1.82 1ry2A1 VAL 522 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 1ry2A1 VAL 522 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1ry2A1 LEU 523 H -0.05 0.53 0.38 -0.55 8.37 8.68 1ry2A1 LEU 523 HA -0.07 0.30 0.82 -0.75 4.35 4.65 1ry2A1 LEU 523 HB2 -0.09 -0.05 -0.11 -0.04 1.64 1.35 1ry2A1 LEU 523 HB3 -0.05 -0.16 0.03 -0.04 1.64 1.42 1ry2A1 LEU 523 HG 0.04 0.02 -0.16 -0.04 1.64 1.49 1ry2A1 LEU 523 HD13 -0.03 0.06 -0.01 -0.04 0.93 0.90 1ry2A1 LEU 523 HD23 -0.15 -0.03 -0.14 -0.04 0.89 0.52 1ry2A1 ALA 524 H -0.02 0.55 0.40 -0.55 8.40 8.78 1ry2A1 ALA 524 HA 0.02 0.10 0.73 -0.75 4.34 4.43 1ry2A1 ALA 524 HB3 -0.05 0.00 -0.09 -0.04 1.41 1.23 1ry2A1 VAL 525 H 0.32 0.30 0.34 -0.55 8.24 8.66 1ry2A1 VAL 525 HA 0.21 0.40 0.96 -0.75 4.13 4.94 1ry2A1 VAL 525 HB 0.57 0.04 0.02 -0.04 2.12 2.71 1ry2A1 VAL 525 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1ry2A1 VAL 525 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.91 1ry2A1 LYS 526 H 0.27 0.49 0.32 -0.55 8.42 8.95 1ry2A1 LYS 526 HA 0.41 0.11 0.65 -0.75 4.32 4.73 1ry2A1 LYS 526 HB2 0.16 -0.04 0.13 -0.04 1.87 2.09 1ry2A1 LYS 526 HB3 0.10 0.02 0.07 -0.04 1.79 1.93 1ry2A1 LYS 526 HG2 0.72 -0.02 -0.09 -0.04 1.46 2.03 1ry2A1 LYS 526 HG3 0.28 0.12 -0.00 -0.04 1.46 1.82 1ry2A1 LYS 526 HD2 0.24 -0.01 -0.09 -0.04 1.69 1.79 1ry2A1 LYS 526 HD3 0.16 -0.01 -0.03 -0.04 1.68 1.76 1ry2A1 LYS 526 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 1ry2A1 LYS 526 HE3 0.45 0.02 -0.04 -0.04 2.99 3.37 1ry2A1 ALA 527 H 0.16 0.05 0.15 -0.55 8.40 8.21 1ry2A1 ALA 527 HA -0.31 0.23 0.94 -0.75 4.34 4.45 1ry2A1 ALA 527 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 1ry2A1 ALA 528 H -0.62 0.36 0.07 -0.55 8.40 7.66 1ry2A1 ALA 528 HA 0.02 0.06 0.57 -0.75 4.34 4.23 1ry2A1 ALA 528 HB3 -0.41 0.01 -0.06 -0.04 1.41 0.91 1ry2A1 TRP 529 H -0.54 0.14 0.14 -0.55 7.97 7.17 1ry2A1 TRP 529 HA -0.17 0.21 0.73 -0.75 4.62 4.63 1ry2A1 TRP 529 HB2 -0.32 -0.01 0.09 -0.04 3.23 2.95 1ry2A1 TRP 529 HB3 -0.07 0.20 -0.19 -0.04 3.23 3.13 1ry2A1 TRP 529 HD1 -0.08 -0.12 -0.11 -0.04 7.22 6.87 1ry2A1 TRP 529 HE1 0.12 0.35 -0.14 -0.04 10.20 10.49 1ry2A1 TRP 529 HE3 -0.09 0.03 -0.01 -0.04 7.59 7.48 1ry2A1 TRP 529 HZ2 0.08 -0.10 -0.06 -0.04 7.44 7.33 1ry2A1 TRP 529 HZ3 -0.06 0.07 -0.06 -0.04 7.13 7.04 1ry2A1 TRP 529 HH2 -0.75 -0.05 -0.09 -0.04 7.19 6.26 1ry2A1 PRO 530 HA -1.21 0.12 0.55 -0.51 4.44 3.40 1ry2A1 PRO 530 HB2 -0.53 0.07 0.04 -0.04 2.28 1.81 1ry2A1 PRO 530 HB3 -1.82 -0.00 0.08 -0.04 2.02 0.23 1ry2A1 PRO 530 HG2 -0.55 0.01 0.10 -0.04 2.03 1.55 1ry2A1 PRO 530 HG3 -1.29 0.05 0.05 -0.04 2.03 0.80 1ry2A1 PRO 530 HD2 -0.96 0.17 0.21 -0.04 3.68 3.06 1ry2A1 PRO 530 HD3 -3.24 0.14 0.10 -0.04 3.65 0.60 1ry2A1 SER 531 H -0.06 0.13 -0.12 -0.55 8.46 7.86 1ry2A1 SER 531 HA 0.01 0.01 0.13 -0.75 4.49 3.89 1ry2A1 SER 531 HB2 0.29 0.00 0.04 -0.04 3.95 4.24 1ry2A1 SER 531 HB3 0.18 0.03 0.15 -0.04 3.93 4.24 1ry2A1 PHE 532 H -0.64 0.12 -0.82 -0.55 8.34 6.45 1ry2A1 PHE 532 HA -0.32 0.14 0.52 -0.75 4.62 4.21 1ry2A1 PHE 532 HB2 -3.05 -0.15 0.01 -0.04 3.15 -0.08 1ry2A1 PHE 532 HB3 -0.96 0.11 0.04 -0.04 3.06 2.22 1ry2A1 PHE 532 HD2 -0.32 -0.01 -0.05 -0.04 7.28 6.86 1ry2A1 PHE 532 HE2 -0.29 -0.07 -0.08 -0.04 7.38 6.89 1ry2A1 PHE 532 HZ -0.34 -0.07 -0.10 -0.04 7.32 6.76 1ry2A1 ALA 533 H -0.30 0.58 0.26 -0.55 8.40 8.39 1ry2A1 ALA 533 HA -0.76 -0.02 0.43 -0.75 4.34 3.24 1ry2A1 ALA 533 HB3 -0.62 -0.03 0.12 -0.04 1.41 0.84 1ry2A1 ARG 534 H -0.46 0.47 0.40 -0.55 8.46 8.32 1ry2A1 ARG 534 HA -0.33 0.22 0.71 -0.75 4.34 4.18 1ry2A1 ARG 534 HB2 -0.24 -0.04 -0.00 -0.04 1.90 1.58 1ry2A1 ARG 534 HB3 -0.19 0.01 0.08 -0.04 1.80 1.66 1ry2A1 ARG 534 HG2 -0.21 -0.08 0.06 -0.04 1.67 1.40 1ry2A1 ARG 534 HG3 -0.12 -0.04 -0.03 -0.04 1.67 1.44 1ry2A1 ARG 534 HD2 -0.05 0.13 0.01 -0.04 3.22 3.27 1ry2A1 ARG 534 HD3 -0.13 0.16 -0.12 -0.04 3.22 3.08 1ry2A1 THR 535 H -0.48 0.28 0.16 -0.55 8.28 7.69 1ry2A1 THR 535 HA -1.75 0.10 0.30 -0.75 4.39 2.28 1ry2A1 THR 535 HB -0.33 0.30 -0.12 -0.04 4.32 4.13 1ry2A1 THR 535 HG23 -0.12 -0.02 -0.33 -0.04 1.22 0.71 1ry2A1 ILE 536 H -0.08 0.20 0.04 -0.55 8.25 7.86 1ry2A1 ILE 536 HA 0.03 0.18 0.71 -0.75 4.18 4.35 1ry2A1 ILE 536 HB 0.15 -0.02 0.07 -0.04 1.89 2.04 1ry2A1 ILE 536 HG12 0.19 -0.02 -0.16 -0.04 1.49 1.46 1ry2A1 ILE 536 HG13 0.40 -0.01 -0.29 -0.04 1.21 1.27 1ry2A1 ILE 536 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.77 1ry2A1 ILE 536 HD13 0.24 -0.00 -0.18 -0.04 0.88 0.89 1ry2A1 TRP 537 H 0.18 0.78 0.18 -0.55 7.97 8.57 1ry2A1 TRP 537 HA -0.07 -0.05 0.32 -0.75 4.62 4.07 1ry2A1 TRP 537 HB2 -0.13 0.10 0.15 -0.04 3.23 3.30 1ry2A1 TRP 537 HB3 -0.03 -0.08 0.12 -0.04 3.23 3.20 1ry2A1 TRP 537 HD1 0.16 0.01 -0.21 -0.04 7.22 7.13 1ry2A1 TRP 537 HE1 0.07 0.15 -0.03 -0.04 10.20 10.35 1ry2A1 TRP 537 HE3 -0.08 -0.08 -0.01 -0.04 7.59 7.37 1ry2A1 TRP 537 HZ2 0.02 0.06 -0.01 -0.04 7.44 7.46 1ry2A1 TRP 537 HZ3 -0.06 -0.01 -0.03 -0.04 7.13 6.99 1ry2A1 TRP 537 HH2 -0.02 0.05 -0.00 -0.04 7.19 7.18 1ry2A1 LYS 538 H -0.73 0.11 0.14 -0.55 8.42 7.39 1ry2A1 LYS 538 HA -0.51 -0.01 0.39 -0.75 4.32 3.44 1ry2A1 LYS 538 HB2 -0.32 0.22 -0.13 -0.04 1.87 1.60 1ry2A1 LYS 538 HB3 -0.24 -0.05 0.22 -0.04 1.79 1.68 1ry2A1 LYS 538 HG2 -1.65 -0.04 -0.04 -0.04 1.46 -0.30 1ry2A1 LYS 538 HG3 -0.38 0.13 -0.00 -0.04 1.46 1.16 1ry2A1 LYS 538 HD2 -0.26 -0.03 0.09 -0.04 1.69 1.45 1ry2A1 LYS 538 HD3 -0.51 -0.06 0.10 -0.04 1.68 1.16 1ry2A1 LYS 538 HE2 -0.41 0.02 0.02 -0.04 2.99 2.59 1ry2A1 LYS 538 HE3 -0.14 0.07 0.02 -0.04 2.99 2.89 1ry2A1 ASN 539 H -0.07 0.59 -0.43 -0.55 8.53 8.08 1ry2A1 ASN 539 HA -0.02 0.05 0.53 -0.75 4.76 4.57 1ry2A1 ASN 539 HB2 0.01 -0.16 0.18 -0.04 2.88 2.87 1ry2A1 ASN 539 HB3 -0.02 0.26 0.00 -0.04 2.79 3.00 1ry2A1 ASN 539 HD21 0.09 -0.03 -0.04 -0.04 7.03 7.01 1ry2A1 ASN 539 HD22 0.01 0.12 -0.18 -0.04 7.74 7.65 1ry2A1 HIS 540 H 0.08 0.26 0.08 -0.55 8.41 8.29 1ry2A1 HIS 540 HA 0.01 0.01 0.50 -0.75 4.63 4.39 1ry2A1 HIS 540 HB2 -0.07 0.05 0.14 -0.04 3.26 3.34 1ry2A1 HIS 540 HB3 -0.01 0.03 0.06 -0.04 3.20 3.23 1ry2A1 HIS 540 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.96 1ry2A1 HIS 540 HE1 -0.00 0.23 0.12 -0.04 7.75 8.05 1ry2A1 ASP 541 H 0.06 0.05 -0.60 -0.55 8.40 7.36 1ry2A1 ASP 541 HA -0.00 0.13 0.51 -0.75 4.63 4.52 1ry2A1 ASP 541 HB2 0.02 -0.01 0.08 -0.04 2.71 2.77 1ry2A1 ASP 541 HB3 0.01 0.05 -0.02 -0.04 2.70 2.71 1ry2A1 ARG 542 H 0.04 0.26 -0.02 -0.55 8.46 8.19 1ry2A1 ARG 542 HA -0.01 0.06 0.37 -0.75 4.34 4.02 1ry2A1 ARG 542 HB2 0.04 0.03 0.14 -0.04 1.90 2.08 1ry2A1 ARG 542 HB3 0.07 0.03 -0.03 -0.04 1.80 1.84 1ry2A1 ARG 542 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 1ry2A1 ARG 542 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.65 1ry2A1 ARG 542 HD2 0.05 0.06 -0.00 -0.04 3.22 3.28 1ry2A1 ARG 542 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1ry2A1 TYR 543 H 0.14 0.17 -0.39 -0.55 8.29 7.66 1ry2A1 TYR 543 HA 0.13 0.03 0.29 -0.75 4.56 4.26 1ry2A1 TYR 543 HB2 0.05 -0.12 0.08 -0.04 3.06 3.03 1ry2A1 TYR 543 HB3 -0.22 0.26 0.12 -0.04 2.98 3.10 1ry2A1 TYR 543 HD2 -0.10 -0.02 -0.12 -0.04 7.15 6.87 1ry2A1 TYR 543 HE2 -0.12 0.05 -0.16 -0.04 6.85 6.58 1ry2A1 LEU 544 H -0.04 0.38 -0.16 -0.55 8.37 8.01 1ry2A1 LEU 544 HA -0.13 0.02 0.41 -0.75 4.35 3.90 1ry2A1 LEU 544 HB2 -0.05 0.06 0.17 -0.04 1.64 1.79 1ry2A1 LEU 544 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.56 1ry2A1 LEU 544 HG -0.27 0.39 0.23 -0.04 1.64 1.96 1ry2A1 LEU 544 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 1ry2A1 LEU 544 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1ry2A1 ASP 545 H -0.05 0.49 -0.05 -0.55 8.40 8.24 1ry2A1 ASP 545 HA -0.06 0.01 0.39 -0.75 4.63 4.21 1ry2A1 ASP 545 HB2 -0.05 0.04 0.11 -0.04 2.71 2.77 1ry2A1 ASP 545 HB3 -0.05 -0.00 -0.01 -0.04 2.70 2.59 1ry2A1 THR 546 H -0.17 0.50 -0.24 -0.55 8.28 7.83 1ry2A1 THR 546 HA -0.13 0.07 0.54 -0.75 4.39 4.12 1ry2A1 THR 546 HB -0.93 0.02 0.10 -0.04 4.32 3.47 1ry2A1 THR 546 HG23 -0.49 -0.03 -0.06 -0.04 1.22 0.60 1ry2A1 TYR 547 H -0.20 0.52 0.06 -0.55 8.29 8.12 1ry2A1 TYR 547 HA 0.20 0.24 1.04 -0.75 4.56 5.29 1ry2A1 TYR 547 HB2 -0.19 0.09 0.04 -0.04 3.06 2.96 1ry2A1 TYR 547 HB3 0.48 -0.06 0.03 -0.04 2.98 3.38 1ry2A1 TYR 547 HD2 -0.06 0.12 -0.02 -0.04 7.15 7.14 1ry2A1 TYR 547 HE2 0.18 -0.05 -0.08 -0.04 6.85 6.86 1ry2A1 LEU 548 H -0.01 0.36 0.20 -0.55 8.37 8.38 1ry2A1 LEU 548 HA 0.03 0.33 1.13 -0.75 4.35 5.08 1ry2A1 LEU 548 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 1ry2A1 LEU 548 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1ry2A1 LEU 548 HG -0.08 -0.07 -0.22 -0.04 1.64 1.22 1ry2A1 LEU 548 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.85 1ry2A1 LEU 548 HD23 -0.32 0.07 -0.14 -0.04 0.89 0.46 1ry2A1 ASN 549 H -0.03 0.48 0.13 -0.55 8.53 8.57 1ry2A1 ASN 549 HA -0.02 0.11 0.75 -0.75 4.76 4.85 1ry2A1 ASN 549 HB2 -0.06 0.08 0.08 -0.04 2.88 2.94 1ry2A1 ASN 549 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.65 1ry2A1 ASN 549 HD21 -0.00 -0.05 -0.11 -0.04 7.03 6.82 1ry2A1 ASN 549 HD22 -0.01 0.07 -0.09 -0.04 7.74 7.67 1ry2A1 PRO 550 HA -0.33 0.05 0.43 -0.51 4.44 4.08 1ry2A1 PRO 550 HB2 -0.75 -0.02 -0.09 -0.04 2.28 1.38 1ry2A1 PRO 550 HB3 -0.37 0.02 0.07 -0.04 2.02 1.70 1ry2A1 PRO 550 HG2 0.02 -0.03 -0.20 -0.04 2.03 1.77 1ry2A1 PRO 550 HG3 0.05 0.23 -0.08 -0.04 2.03 2.19 1ry2A1 PRO 550 HD2 0.01 -0.15 -0.37 -0.04 3.68 3.13 1ry2A1 PRO 550 HD3 -0.07 0.61 -0.00 -0.04 3.65 4.14 1ry2A1 TYR 551 H 0.01 0.15 -0.66 -0.55 8.29 7.24 1ry2A1 TYR 551 HA -0.01 0.15 0.58 -0.75 4.56 4.52 1ry2A1 TYR 551 HB2 0.03 -0.05 -0.15 -0.04 3.06 2.85 1ry2A1 TYR 551 HB3 0.07 -0.01 -0.07 -0.04 2.98 2.93 1ry2A1 TYR 551 HD2 -0.23 -0.07 -0.24 -0.04 7.15 6.58 1ry2A1 TYR 551 HE2 -0.36 0.03 -0.16 -0.04 6.85 6.32 1ry2A1 PRO 552 HA 0.06 0.14 0.47 -0.51 4.44 4.60 1ry2A1 PRO 552 HB2 0.06 -0.04 0.08 -0.04 2.28 2.34 1ry2A1 PRO 552 HB3 0.04 -0.03 0.08 -0.04 2.02 2.08 1ry2A1 PRO 552 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.00 1ry2A1 PRO 552 HG3 -0.01 0.08 0.12 -0.04 2.03 2.17 1ry2A1 PRO 552 HD2 -0.01 0.02 0.03 -0.04 3.68 3.68 1ry2A1 PRO 552 HD3 -0.09 0.38 -0.38 -0.04 3.65 3.52 1ry2A1 GLY 553 H 0.06 0.15 0.21 -0.55 8.43 8.30 1ry2A1 GLY 553 HA2 0.04 -0.09 0.44 -0.51 4.01 3.89 1ry2A1 GLY 553 HA3 -0.06 0.15 0.81 -0.51 4.01 4.39 1ry2A1 TYR 554 H 0.25 0.49 -0.18 -0.55 8.29 8.30 1ry2A1 TYR 554 HA 0.31 0.30 1.00 -0.75 4.56 5.42 1ry2A1 TYR 554 HB2 0.12 0.03 -0.11 -0.04 3.06 3.06 1ry2A1 TYR 554 HB3 0.15 -0.10 0.06 -0.04 2.98 3.05 1ry2A1 TYR 554 HD2 0.14 0.06 -0.30 -0.04 7.15 7.01 1ry2A1 TYR 554 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.82 1ry2A1 TYR 555 H 0.39 0.41 0.31 -0.55 8.29 8.84 1ry2A1 TYR 555 HA -0.23 0.29 0.88 -0.75 4.56 4.75 1ry2A1 TYR 555 HB2 -0.34 0.06 -0.05 -0.04 3.06 2.69 1ry2A1 TYR 555 HB3 0.26 -0.12 0.16 -0.04 2.98 3.24 1ry2A1 TYR 555 HD2 0.14 0.05 -0.05 -0.04 7.15 7.25 1ry2A1 TYR 555 HE2 0.22 -0.07 -0.11 -0.04 6.85 6.86 1ry2A1 PHE 556 H 0.09 0.66 0.21 -0.55 8.34 8.74 1ry2A1 PHE 556 HA -0.15 0.11 0.75 -0.75 4.62 4.58 1ry2A1 PHE 556 HB2 0.15 -0.00 -0.06 -0.04 3.15 3.20 1ry2A1 PHE 556 HB3 0.03 0.15 0.21 -0.04 3.06 3.40 1ry2A1 PHE 556 HD2 -0.00 0.23 0.04 -0.04 7.28 7.51 1ry2A1 PHE 556 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 1ry2A1 PHE 556 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 1ry2A1 THR 557 H -0.30 0.46 0.25 -0.55 8.28 8.14 1ry2A1 THR 557 HA -0.43 0.06 0.34 -0.75 4.39 3.61 1ry2A1 THR 557 HB 0.10 -0.08 -0.01 -0.04 4.32 4.29 1ry2A1 THR 557 HG23 0.04 0.06 -0.16 -0.04 1.22 1.12 1ry2A1 GLY 558 H -0.95 0.21 -0.08 -0.55 8.43 7.06 1ry2A1 GLY 558 HA2 -0.99 0.09 0.25 -0.51 4.01 2.86 1ry2A1 GLY 558 HA3 -0.40 0.19 0.74 -0.51 4.01 4.03 1ry2A1 ASP 559 H -0.14 0.13 -0.11 -0.55 8.40 7.74 1ry2A1 ASP 559 HA 0.01 -0.05 1.15 -0.75 4.63 4.98 1ry2A1 ASP 559 HB2 0.01 0.10 0.00 -0.04 2.71 2.78 1ry2A1 ASP 559 HB3 -0.02 -0.09 0.19 -0.04 2.70 2.74 1ry2A1 GLY 560 H -0.00 -0.06 0.22 -0.55 8.43 8.04 1ry2A1 GLY 560 HA2 -0.01 0.31 0.97 -0.51 4.01 4.76 1ry2A1 GLY 560 HA3 0.00 0.05 0.28 -0.51 4.01 3.84 1ry2A1 ALA 561 H -0.03 1.15 0.51 -0.55 8.40 9.48 1ry2A1 ALA 561 HA -0.01 0.14 0.72 -0.75 4.34 4.43 1ry2A1 ALA 561 HB3 -0.09 -0.03 -0.08 -0.04 1.41 1.17 1ry2A1 ALA 562 H 0.03 0.29 0.29 -0.55 8.40 8.46 1ry2A1 ALA 562 HA -0.05 0.27 0.68 -0.75 4.34 4.48 1ry2A1 ALA 562 HB3 -0.11 -0.02 -0.17 -0.04 1.41 1.07 1ry2A1 LYS 563 H -0.08 0.29 0.19 -0.55 8.42 8.26 1ry2A1 LYS 563 HA 0.08 0.42 0.97 -0.75 4.32 5.03 1ry2A1 LYS 563 HB2 -0.01 0.02 0.11 -0.04 1.87 1.94 1ry2A1 LYS 563 HB3 0.02 0.10 -0.00 -0.04 1.79 1.87 1ry2A1 LYS 563 HG2 -0.03 -0.00 -0.14 -0.04 1.46 1.25 1ry2A1 LYS 563 HG3 -0.02 -0.13 -0.07 -0.04 1.46 1.20 1ry2A1 LYS 563 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 1ry2A1 LYS 563 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1ry2A1 LYS 563 HE2 -0.02 -0.04 -0.14 -0.04 2.99 2.75 1ry2A1 LYS 563 HE3 -0.01 -0.14 -0.14 -0.04 2.99 2.66 1ry2A1 ASP 564 H 0.24 0.34 0.04 -0.55 8.40 8.47 1ry2A1 ASP 564 HA -0.20 0.14 0.48 -0.75 4.63 4.29 1ry2A1 ASP 564 HB2 0.09 -0.08 0.12 -0.04 2.71 2.81 1ry2A1 ASP 564 HB3 0.06 0.07 0.00 -0.04 2.70 2.79 1ry2A1 LYS 565 H 0.22 0.15 0.14 -0.55 8.42 8.38 1ry2A1 LYS 565 HA 0.12 0.09 0.38 -0.75 4.32 4.16 1ry2A1 LYS 565 HB2 0.06 -0.05 0.10 -0.04 1.87 1.94 1ry2A1 LYS 565 HB3 0.06 0.05 0.04 -0.04 1.79 1.90 1ry2A1 LYS 565 HG2 0.04 0.03 0.10 -0.04 1.46 1.59 1ry2A1 LYS 565 HG3 0.08 -0.04 0.13 -0.04 1.46 1.59 1ry2A1 LYS 565 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1ry2A1 LYS 565 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1ry2A1 LYS 565 HE2 -0.05 0.01 0.02 -0.04 2.99 2.94 1ry2A1 LYS 565 HE3 -0.08 0.01 0.03 -0.04 2.99 2.92 1ry2A1 ASP 566 H 0.10 -0.01 -0.30 -0.55 8.40 7.64 1ry2A1 ASP 566 HA 0.14 0.20 0.57 -0.75 4.63 4.79 1ry2A1 ASP 566 HB2 0.07 -0.08 0.00 -0.04 2.71 2.66 1ry2A1 ASP 566 HB3 0.29 0.05 0.13 -0.04 2.70 3.13 1ry2A1 GLY 567 H 0.15 0.74 -0.50 -0.55 8.43 8.27 1ry2A1 GLY 567 HA2 0.09 0.08 0.27 -0.51 4.01 3.94 1ry2A1 GLY 567 HA3 0.19 0.12 0.55 -0.51 4.01 4.36 1ry2A1 TYR 568 H 0.50 -0.05 -0.44 -0.55 8.29 7.75 1ry2A1 TYR 568 HA -0.90 0.20 0.32 -0.75 4.56 3.43 1ry2A1 TYR 568 HB2 -0.03 -0.13 -0.03 -0.04 3.06 2.83 1ry2A1 TYR 568 HB3 -0.66 -0.03 0.04 -0.04 2.98 2.30 1ry2A1 TYR 568 HD2 -0.25 -0.08 -0.14 -0.04 7.15 6.65 1ry2A1 TYR 568 HE2 0.03 0.01 -0.15 -0.04 6.85 6.69 1ry2A1 ILE 569 H -0.51 0.32 0.27 -0.55 8.25 7.78 1ry2A1 ILE 569 HA -0.06 0.28 1.01 -0.75 4.18 4.66 1ry2A1 ILE 569 HB -0.25 -0.00 -0.03 -0.04 1.89 1.56 1ry2A1 ILE 569 HG12 -0.11 0.10 -0.19 -0.04 1.49 1.25 1ry2A1 ILE 569 HG13 -0.23 0.16 -0.02 -0.04 1.21 1.08 1ry2A1 ILE 569 HG23 -0.14 -0.05 -0.25 -0.04 0.93 0.45 1ry2A1 ILE 569 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.63 1ry2A1 TRP 570 H 0.17 0.59 0.28 -0.55 7.97 8.46 1ry2A1 TRP 570 HA -0.10 0.16 1.01 -0.75 4.62 4.94 1ry2A1 TRP 570 HB2 -0.10 -0.01 0.08 -0.04 3.23 3.15 1ry2A1 TRP 570 HB3 -0.08 0.06 -0.07 -0.04 3.23 3.09 1ry2A1 TRP 570 HD1 -0.13 0.30 -0.11 -0.04 7.22 7.24 1ry2A1 TRP 570 HE1 -0.11 -0.10 -0.17 -0.04 10.20 9.78 1ry2A1 TRP 570 HE3 -0.07 0.15 -0.20 -0.04 7.59 7.42 1ry2A1 TRP 570 HZ2 -0.22 -0.01 -0.08 -0.04 7.44 7.08 1ry2A1 TRP 570 HZ3 -0.12 -0.05 -0.09 -0.04 7.13 6.82 1ry2A1 TRP 570 HH2 -0.18 -0.02 -0.11 -0.04 7.19 6.84 1ry2A1 ILE 571 H -0.04 0.25 0.15 -0.55 8.25 8.07 1ry2A1 ILE 571 HA -0.13 0.13 0.70 -0.75 4.18 4.13 1ry2A1 ILE 571 HB -0.03 0.04 0.14 -0.04 1.89 2.01 1ry2A1 ILE 571 HG12 -0.21 0.05 0.00 -0.04 1.49 1.29 1ry2A1 ILE 571 HG13 -0.26 0.02 -0.03 -0.04 1.21 0.90 1ry2A1 ILE 571 HG23 -0.09 -0.08 0.00 -0.04 0.93 0.72 1ry2A1 ILE 571 HD13 -0.79 0.01 -0.13 -0.04 0.88 -0.08 1ry2A1 LEU 572 H -0.02 0.84 0.38 -0.55 8.37 9.02 1ry2A1 LEU 572 HA 0.05 0.17 0.62 -0.75 4.35 4.43 1ry2A1 LEU 572 HB2 0.01 -0.11 -0.14 -0.04 1.64 1.36 1ry2A1 LEU 572 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 1ry2A1 LEU 572 HG 0.01 0.06 -0.30 -0.04 1.64 1.37 1ry2A1 LEU 572 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 1ry2A1 LEU 572 HD23 0.04 0.00 -0.30 -0.04 0.89 0.58 1ry2A1 GLY 573 H 0.01 0.08 -0.11 -0.55 8.43 7.86 1ry2A1 GLY 573 HA2 0.05 0.08 0.30 -0.51 4.01 3.93 1ry2A1 GLY 573 HA3 0.04 0.10 0.70 -0.51 4.01 4.34 1ry2A1 ARG 574 H 0.03 -0.05 0.18 -0.55 8.46 8.06 1ry2A1 ARG 574 HA 0.03 0.11 0.68 -0.75 4.34 4.40 1ry2A1 ARG 574 HB2 0.04 -0.01 -0.06 -0.04 1.90 1.84 1ry2A1 ARG 574 HB3 0.04 0.28 0.11 -0.04 1.80 2.19 1ry2A1 ARG 574 HG2 0.04 -0.23 0.08 -0.04 1.67 1.52 1ry2A1 ARG 574 HG3 0.03 0.34 0.10 -0.04 1.67 2.10 1ry2A1 ARG 574 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1ry2A1 ARG 574 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 1ry2A1 VAL 575 H 0.05 0.07 0.05 -0.55 8.24 7.86 1ry2A1 VAL 575 HA 0.05 0.07 0.31 -0.75 4.13 3.81 1ry2A1 VAL 575 HB 0.07 0.10 0.10 -0.04 2.12 2.36 1ry2A1 VAL 575 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 1ry2A1 VAL 575 HG23 0.10 -0.02 -0.30 -0.04 0.95 0.69 1ry2A1 ASP 576 H 0.06 0.25 -0.92 -0.55 8.40 7.24 1ry2A1 ASP 576 HA 0.08 0.21 0.75 -0.75 4.63 4.91 1ry2A1 ASP 576 HB2 0.06 -0.02 0.02 -0.04 2.71 2.73 1ry2A1 ASP 576 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 1ry2A1 ASP 577 H 0.04 0.41 0.17 -0.55 8.40 8.48 1ry2A1 ASP 577 HA 0.03 0.19 0.78 -0.75 4.63 4.88 1ry2A1 ASP 577 HB2 0.03 0.15 0.22 -0.04 2.71 3.06 1ry2A1 ASP 577 HB3 0.03 0.04 0.24 -0.04 2.70 2.97 1ry2A1 VAL 578 H 0.04 0.05 -0.47 -0.55 8.24 7.32 1ry2A1 VAL 578 HA 0.04 0.24 0.48 -0.75 4.13 4.14 1ry2A1 VAL 578 HB 0.04 -0.07 -0.39 -0.04 2.12 1.66 1ry2A1 VAL 578 HG13 0.04 -0.05 -0.19 -0.04 0.97 0.73 1ry2A1 VAL 578 HG23 0.05 0.02 -0.13 -0.04 0.95 0.84 1ry2A1 VAL 579 H 0.04 0.47 0.19 -0.55 8.24 8.39 1ry2A1 VAL 579 HA 0.03 0.12 0.59 -0.75 4.13 4.12 1ry2A1 VAL 579 HB 0.03 0.13 -0.05 -0.04 2.12 2.19 1ry2A1 VAL 579 HG13 0.02 -0.00 0.09 -0.04 0.97 1.05 1ry2A1 VAL 579 HG23 0.00 -0.03 -0.42 -0.04 0.95 0.46 1ry2A1 ASN 580 H 0.03 0.30 0.05 -0.55 8.53 8.36 1ry2A1 ASN 580 HA 0.06 -0.14 0.69 -0.75 4.76 4.62 1ry2A1 ASN 580 HB2 0.04 0.06 0.03 -0.04 2.88 2.97 1ry2A1 ASN 580 HB3 0.03 0.13 0.17 -0.04 2.79 3.07 1ry2A1 ASN 580 HD21 0.05 -0.04 -0.00 -0.04 7.03 6.99 1ry2A1 ASN 580 HD22 0.03 0.13 0.03 -0.04 7.74 7.89 1ry2A1 VAL 581 H 0.03 0.25 0.07 -0.55 8.24 8.04 1ry2A1 VAL 581 HA -0.08 0.23 0.85 -0.75 4.13 4.38 1ry2A1 VAL 581 HB -0.24 0.07 0.14 -0.04 2.12 2.04 1ry2A1 VAL 581 HG13 -0.45 0.01 -0.06 -0.04 0.97 0.42 1ry2A1 VAL 581 HG23 -0.09 0.11 -0.14 -0.04 0.95 0.79 1ry2A1 SER 582 H -0.02 0.28 0.21 -0.55 8.46 8.38 1ry2A1 SER 582 HA 0.08 -0.00 0.31 -0.75 4.49 4.12 1ry2A1 SER 582 HB2 0.26 0.18 -0.06 -0.04 3.95 4.29 1ry2A1 SER 582 HB3 0.26 -0.02 0.15 -0.04 3.93 4.28 1ry2A1 GLY 583 H 0.10 0.07 -0.22 -0.55 8.43 7.83 1ry2A1 GLY 583 HA2 0.09 -0.05 0.21 -0.51 4.01 3.75 1ry2A1 GLY 583 HA3 0.12 0.06 0.30 -0.51 4.01 3.98 1ry2A1 HIS 584 H 0.19 -0.26 -0.19 -0.55 8.41 7.60 1ry2A1 HIS 584 HA 0.06 0.23 0.83 -0.75 4.63 5.00 1ry2A1 HIS 584 HB2 0.10 0.05 -0.06 -0.04 3.26 3.31 1ry2A1 HIS 584 HB3 0.09 -0.02 -0.11 -0.04 3.20 3.11 1ry2A1 HIS 584 HD2 0.13 -0.07 -0.03 -0.04 6.97 6.95 1ry2A1 HIS 584 HE1 0.06 -0.08 0.02 -0.04 7.75 7.72 1ry2A1 ARG 585 H 0.11 -0.22 0.03 -0.55 8.46 7.83 1ry2A1 ARG 585 HA 0.06 -0.04 0.08 -0.75 4.34 3.68 1ry2A1 ARG 585 HB2 0.04 0.21 -0.10 -0.04 1.90 2.01 1ry2A1 ARG 585 HB3 0.04 -0.04 -0.09 -0.04 1.80 1.67 1ry2A1 ARG 585 HG2 0.04 0.02 -0.10 -0.04 1.67 1.60 1ry2A1 ARG 585 HG3 0.04 -0.08 -0.27 -0.04 1.67 1.33 1ry2A1 ARG 585 HD2 0.03 -0.00 -0.11 -0.04 3.22 3.10 1ry2A1 ARG 585 HD3 0.02 0.05 -0.13 -0.04 3.22 3.12 1ry2A1 LEU 586 H 0.05 0.37 -0.26 -0.55 8.37 7.98 1ry2A1 LEU 586 HA 0.06 0.20 0.88 -0.75 4.35 4.73 1ry2A1 LEU 586 HB2 0.04 -0.08 0.18 -0.04 1.64 1.74 1ry2A1 LEU 586 HB3 0.04 0.01 0.00 -0.04 1.64 1.65 1ry2A1 LEU 586 HG 0.06 -0.02 0.04 -0.04 1.64 1.68 1ry2A1 LEU 586 HD13 0.00 0.02 0.03 -0.04 0.93 0.95 1ry2A1 LEU 586 HD23 0.12 0.05 -0.26 -0.04 0.89 0.75 1ry2A1 SER 587 H 0.03 0.21 0.09 -0.55 8.46 8.25 1ry2A1 SER 587 HA 0.03 0.03 0.42 -0.75 4.49 4.22 1ry2A1 SER 587 HB2 0.03 0.23 0.06 -0.04 3.95 4.23 1ry2A1 SER 587 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.89 1ry2A1 THR 588 H 0.04 0.20 0.15 -0.55 8.28 8.12 1ry2A1 THR 588 HA 0.04 0.11 0.47 -0.75 4.39 4.25 1ry2A1 THR 588 HB 0.04 -0.08 0.11 -0.04 4.32 4.34 1ry2A1 THR 588 HG23 0.03 0.02 0.10 -0.04 1.22 1.33 1ry2A1 ALA 589 H 0.04 0.49 0.00 -0.55 8.40 8.39 1ry2A1 ALA 589 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1ry2A1 ALA 589 HB3 0.06 -0.03 -0.08 -0.04 1.41 1.32 1ry2A1 GLU 590 H 0.03 0.14 -0.21 -0.55 8.60 8.01 1ry2A1 GLU 590 HA 0.02 0.03 0.35 -0.75 4.29 3.93 1ry2A1 GLU 590 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 1ry2A1 GLU 590 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1ry2A1 GLU 590 HG2 -0.00 0.06 -0.16 -0.04 2.34 2.19 1ry2A1 GLU 590 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1ry2A1 ILE 591 H 0.03 0.25 -0.15 -0.55 8.25 7.83 1ry2A1 ILE 591 HA 0.03 0.08 0.38 -0.75 4.18 3.92 1ry2A1 ILE 591 HB 0.03 0.02 0.08 -0.04 1.89 1.98 1ry2A1 ILE 591 HG12 0.03 -0.00 -0.03 -0.04 1.49 1.44 1ry2A1 ILE 591 HG13 0.03 -0.02 0.02 -0.04 1.21 1.19 1ry2A1 ILE 591 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 1ry2A1 ILE 591 HD13 0.03 0.04 -0.05 -0.04 0.88 0.86 1ry2A1 GLU 592 H 0.04 0.64 -0.10 -0.55 8.60 8.63 1ry2A1 GLU 592 HA 0.04 0.04 0.45 -0.75 4.29 4.06 1ry2A1 GLU 592 HB2 0.04 0.11 0.04 -0.04 2.09 2.23 1ry2A1 GLU 592 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.89 1ry2A1 GLU 592 HG2 0.04 -0.12 -0.09 -0.04 2.34 2.13 1ry2A1 GLU 592 HG3 0.04 0.11 0.08 -0.04 2.34 2.53 1ry2A1 ALA 593 H 0.04 0.59 -0.07 -0.55 8.40 8.42 1ry2A1 ALA 593 HA 0.05 -0.03 0.38 -0.75 4.34 3.99 1ry2A1 ALA 593 HB3 0.06 -0.00 0.07 -0.04 1.41 1.50 1ry2A1 ALA 594 H 0.03 0.44 -0.31 -0.55 8.40 8.02 1ry2A1 ALA 594 HA 0.03 0.00 0.35 -0.75 4.34 3.97 1ry2A1 ALA 594 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1ry2A1 ILE 595 H 0.03 0.18 -0.55 -0.55 8.25 7.37 1ry2A1 ILE 595 HA 0.04 0.09 0.38 -0.75 4.18 3.92 1ry2A1 ILE 595 HB 0.03 0.04 0.17 -0.04 1.89 2.08 1ry2A1 ILE 595 HG12 0.03 0.53 0.14 -0.04 1.49 2.14 1ry2A1 ILE 595 HG13 0.03 -0.13 -0.06 -0.04 1.21 1.01 1ry2A1 ILE 595 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1ry2A1 ILE 595 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1ry2A1 ILE 596 H 0.03 0.56 0.02 -0.55 8.25 8.30 1ry2A1 ILE 596 HA 0.01 -0.05 0.12 -0.75 4.18 3.50 1ry2A1 ILE 596 HB 0.00 0.02 -0.18 -0.04 1.89 1.69 1ry2A1 ILE 596 HG12 0.04 0.11 0.14 -0.04 1.49 1.74 1ry2A1 ILE 596 HG13 0.04 0.08 -0.28 -0.04 1.21 1.01 1ry2A1 ILE 596 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1ry2A1 ILE 596 HD13 0.04 -0.05 -0.07 -0.04 0.88 0.77 1ry2A1 GLU 597 H 0.03 0.32 -0.81 -0.55 8.60 7.60 1ry2A1 GLU 597 HA 0.03 -0.03 0.34 -0.75 4.29 3.89 1ry2A1 GLU 597 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1ry2A1 GLU 597 HB3 0.04 0.15 0.11 -0.04 1.99 2.25 1ry2A1 GLU 597 HG2 0.05 0.06 0.15 -0.04 2.34 2.55 1ry2A1 GLU 597 HG3 0.06 -0.10 0.06 -0.04 2.34 2.32 1ry2A1 ASP 598 H 0.01 0.65 -0.82 -0.55 8.40 7.69 1ry2A1 ASP 598 HA 0.03 0.12 0.80 -0.75 4.63 4.83 1ry2A1 ASP 598 HB2 0.05 0.15 -0.08 -0.04 2.71 2.79 1ry2A1 ASP 598 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1ry2A1 PRO 599 HA -0.02 0.12 0.41 -0.51 4.44 4.43 1ry2A1 PRO 599 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.23 1ry2A1 PRO 599 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1ry2A1 PRO 599 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1ry2A1 PRO 599 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1ry2A1 PRO 599 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1ry2A1 PRO 599 HD3 0.02 0.21 0.16 -0.04 3.65 4.00 1ry2A1 ILE 600 H -0.05 0.00 -0.55 -0.55 8.25 7.10 1ry2A1 ILE 600 HA -0.06 0.08 0.48 -0.75 4.18 3.92 1ry2A1 ILE 600 HB -0.09 0.02 -0.03 -0.04 1.89 1.75 1ry2A1 ILE 600 HG12 -0.14 -0.04 -0.01 -0.04 1.49 1.26 1ry2A1 ILE 600 HG13 -0.26 -0.01 -0.00 -0.04 1.21 0.90 1ry2A1 ILE 600 HG23 -0.08 -0.01 0.01 -0.04 0.93 0.80 1ry2A1 ILE 600 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.67 1ry2A1 VAL 601 H -0.03 0.75 -0.01 -0.55 8.24 8.41 1ry2A1 VAL 601 HA -0.03 0.11 1.00 -0.75 4.13 4.45 1ry2A1 VAL 601 HB -0.02 -0.06 -0.21 -0.04 2.12 1.79 1ry2A1 VAL 601 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 1ry2A1 VAL 601 HG23 -0.01 -0.06 0.06 -0.04 0.95 0.91 1ry2A1 ALA 602 H -0.03 0.31 0.25 -0.55 8.40 8.38 1ry2A1 ALA 602 HA -0.05 0.21 0.71 -0.75 4.34 4.46 1ry2A1 ALA 602 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.32 1ry2A1 GLU 603 H -0.01 0.15 0.15 -0.55 8.60 8.33 1ry2A1 GLU 603 HA -0.01 0.01 0.47 -0.75 4.29 4.01 1ry2A1 GLU 603 HB2 -0.03 0.24 -0.05 -0.04 2.09 2.22 1ry2A1 GLU 603 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 1ry2A1 GLU 603 HG2 -0.00 0.01 -0.29 -0.04 2.34 2.01 1ry2A1 GLU 603 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 1ry2A1 CYS 604 H 0.01 0.22 0.17 -0.55 8.50 8.35 1ry2A1 CYS 604 HA 0.04 0.27 0.89 -0.75 4.58 5.02 1ry2A1 CYS 604 HB2 0.02 0.02 -0.18 -0.04 2.97 2.79 1ry2A1 CYS 604 HB3 0.03 -0.00 0.04 -0.04 2.97 3.00 1ry2A1 ALA 605 H 0.08 0.34 0.03 -0.55 8.40 8.31 1ry2A1 ALA 605 HA 0.03 0.07 0.73 -0.75 4.34 4.42 1ry2A1 ALA 605 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1ry2A1 VAL 606 H 0.05 0.14 0.12 -0.55 8.24 7.99 1ry2A1 VAL 606 HA 0.11 0.19 0.93 -0.75 4.13 4.60 1ry2A1 VAL 606 HB 0.05 -0.04 0.12 -0.04 2.12 2.20 1ry2A1 VAL 606 HG13 0.05 0.05 -0.14 -0.04 0.97 0.89 1ry2A1 VAL 606 HG23 0.05 -0.03 -0.13 -0.04 0.95 0.80 1ry2A1 VAL 607 H 0.13 0.56 0.30 -0.55 8.24 8.69 1ry2A1 VAL 607 HA 0.05 0.19 0.84 -0.75 4.13 4.45 1ry2A1 VAL 607 HB 0.05 -0.12 0.15 -0.04 2.12 2.16 1ry2A1 VAL 607 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.64 1ry2A1 VAL 607 HG23 0.15 0.04 -0.10 -0.04 0.95 1.01 1ry2A1 GLY 608 H 0.10 0.24 0.12 -0.55 8.43 8.35 1ry2A1 GLY 608 HA2 0.11 0.13 0.53 -0.51 4.01 4.28 1ry2A1 GLY 608 HA3 0.08 0.03 0.31 -0.51 4.01 3.92 1ry2A1 PHE 609 H 0.13 0.31 0.17 -0.55 8.34 8.40 1ry2A1 PHE 609 HA 0.02 0.10 0.37 -0.75 4.62 4.36 1ry2A1 PHE 609 HB2 0.05 0.23 -0.26 -0.04 3.15 3.13 1ry2A1 PHE 609 HB3 0.03 -0.07 -0.21 -0.04 3.06 2.77 1ry2A1 PHE 609 HD2 0.02 0.22 -0.11 -0.04 7.28 7.37 1ry2A1 PHE 609 HE2 0.01 0.10 0.10 -0.04 7.38 7.55 1ry2A1 PHE 609 HZ 0.01 -0.05 0.07 -0.04 7.32 7.31 1ry2A1 ASN 610 H -1.30 0.21 0.06 -0.55 8.53 6.96 1ry2A1 ASN 610 HA -0.23 0.02 0.38 -0.75 4.76 4.17 1ry2A1 ASN 610 HB2 -0.78 0.00 0.18 -0.04 2.88 2.24 1ry2A1 ASN 610 HB3 -0.27 -0.01 0.04 -0.04 2.79 2.51 1ry2A1 ASN 610 HD21 -0.30 0.03 0.07 -0.04 7.03 6.80 1ry2A1 ASN 610 HD22 -0.78 0.00 0.09 -0.04 7.74 7.02 1ry2A1 ASP 611 H -0.07 0.21 0.33 -0.55 8.40 8.33 1ry2A1 ASP 611 HA 0.00 0.07 0.96 -0.75 4.63 4.91 1ry2A1 ASP 611 HB2 0.03 0.09 0.02 -0.04 2.71 2.81 1ry2A1 ASP 611 HB3 -0.00 0.13 0.12 -0.04 2.70 2.91 1ry2A1 ASP 612 H -0.00 0.08 0.11 -0.55 8.40 8.04 1ry2A1 ASP 612 HA -0.02 0.14 0.61 -0.75 4.63 4.60 1ry2A1 ASP 612 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1ry2A1 ASP 612 HB3 -0.00 -0.13 0.22 -0.04 2.70 2.74 1ry2A1 LEU 613 H -0.00 0.04 0.10 -0.55 8.37 7.96 1ry2A1 LEU 613 HA -0.00 0.14 0.52 -0.75 4.35 4.25 1ry2A1 LEU 613 HB2 -0.00 0.02 0.06 -0.04 1.64 1.67 1ry2A1 LEU 613 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.68 1ry2A1 LEU 613 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1ry2A1 LEU 613 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1ry2A1 LEU 613 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1ry2A1 THR 614 H -0.00 0.15 0.10 -0.55 8.28 7.98 1ry2A1 THR 614 HA -0.02 0.03 0.34 -0.75 4.39 3.98 1ry2A1 THR 614 HB -0.03 0.20 -0.08 -0.04 4.32 4.36 1ry2A1 THR 614 HG23 -0.09 -0.01 -0.01 -0.04 1.22 1.07 1ry2A1 GLY 615 H -0.01 0.22 -1.37 -0.55 8.43 6.73 1ry2A1 GLY 615 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1ry2A1 GLY 615 HA3 -0.01 0.01 0.78 -0.51 4.01 4.29 1ry2A1 GLN 616 H -0.03 0.30 -0.23 -0.55 8.47 7.95 1ry2A1 GLN 616 HA -0.00 0.02 0.45 -0.75 4.36 4.07 1ry2A1 GLN 616 HB2 -0.00 0.11 -0.26 -0.04 2.15 1.96 1ry2A1 GLN 616 HB3 -0.00 -0.03 -0.10 -0.04 2.02 1.84 1ry2A1 GLN 616 HG2 0.02 0.06 -0.05 -0.04 2.40 2.39 1ry2A1 GLN 616 HG3 0.01 0.03 0.18 -0.04 2.39 2.58 1ry2A1 GLN 616 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1ry2A1 GLN 616 HE22 0.02 -0.08 -0.02 -0.04 7.69 7.57 1ry2A1 ALA 617 H 0.01 0.12 0.06 -0.55 8.40 8.04 1ry2A1 ALA 617 HA -0.06 0.19 0.68 -0.75 4.34 4.39 1ry2A1 ALA 617 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1ry2A1 VAL 618 H -0.04 0.14 0.10 -0.55 8.24 7.89 1ry2A1 VAL 618 HA 0.02 0.30 0.87 -0.75 4.13 4.56 1ry2A1 VAL 618 HB -0.03 -0.04 0.02 -0.04 2.12 2.03 1ry2A1 VAL 618 HG13 0.01 0.04 -0.19 -0.04 0.97 0.79 1ry2A1 VAL 618 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 1ry2A1 ALA 619 H 0.05 0.45 0.13 -0.55 8.40 8.48 1ry2A1 ALA 619 HA -0.02 0.26 1.00 -0.75 4.34 4.83 1ry2A1 ALA 619 HB3 0.01 0.00 -0.10 -0.04 1.41 1.29 1ry2A1 ALA 620 H -0.04 0.41 0.26 -0.55 8.40 8.49 1ry2A1 ALA 620 HA 0.13 0.22 1.11 -0.75 4.34 5.04 1ry2A1 ALA 620 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.30 1ry2A1 PHE 621 H 0.36 0.71 0.27 -0.55 8.34 9.12 1ry2A1 PHE 621 HA -0.01 0.17 0.87 -0.75 4.62 4.89 1ry2A1 PHE 621 HB2 -0.01 0.01 0.26 -0.04 3.15 3.38 1ry2A1 PHE 621 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 1ry2A1 PHE 621 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 1ry2A1 PHE 621 HE2 -0.02 0.06 -0.12 -0.04 7.38 7.25 1ry2A1 PHE 621 HZ -0.06 0.05 -0.07 -0.04 7.32 7.19 1ry2A1 VAL 622 H -0.01 0.49 0.26 -0.55 8.24 8.43 1ry2A1 VAL 622 HA 0.04 0.08 0.81 -0.75 4.13 4.30 1ry2A1 VAL 622 HB -0.01 -0.02 -0.04 -0.04 2.12 2.01 1ry2A1 VAL 622 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.74 1ry2A1 VAL 622 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1ry2A1 VAL 623 H 0.01 0.40 0.25 -0.55 8.24 8.35 1ry2A1 VAL 623 HA 0.01 0.29 1.03 -0.75 4.13 4.71 1ry2A1 VAL 623 HB 0.01 -0.05 -0.29 -0.04 2.12 1.75 1ry2A1 VAL 623 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1ry2A1 VAL 623 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 1ry2A1 LEU 624 H -0.01 0.13 0.11 -0.55 8.37 8.05 1ry2A1 LEU 624 HA -0.03 0.15 0.67 -0.75 4.35 4.39 1ry2A1 LEU 624 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.62 1ry2A1 LEU 624 HB3 -0.03 0.11 0.14 -0.04 1.64 1.82 1ry2A1 LEU 624 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 1ry2A1 LEU 624 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.90 1ry2A1 LEU 624 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 1ry2A1 LYS 625 H -0.04 0.32 0.06 -0.55 8.42 8.21 1ry2A1 LYS 625 HA -0.05 0.12 0.24 -0.75 4.32 3.88 1ry2A1 LYS 625 HB2 -0.05 0.07 -0.14 -0.04 1.87 1.71 1ry2A1 LYS 625 HB3 -0.04 0.02 0.04 -0.04 1.79 1.77 1ry2A1 LYS 625 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1ry2A1 LYS 625 HG3 -0.07 -0.02 0.00 -0.04 1.46 1.33 1ry2A1 LYS 625 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1ry2A1 LYS 625 HD3 -0.07 0.02 0.05 -0.04 1.68 1.63 1ry2A1 LYS 625 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.79 1ry2A1 LYS 625 HE3 -0.05 0.13 -0.12 -0.04 2.99 2.90 1ry2A1 LEU 638 HA -0.02 -0.04 0.18 -0.75 4.35 3.71 1ry2A1 LEU 638 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 1ry2A1 LEU 638 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.71 1ry2A1 LEU 638 HG -0.01 0.00 0.06 -0.04 1.64 1.64 1ry2A1 LEU 638 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1ry2A1 LEU 638 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 1ry2A1 GLN 639 H -0.03 0.30 0.17 -0.55 8.47 8.36 1ry2A1 GLN 639 HA -0.03 -0.01 0.43 -0.75 4.36 4.01 1ry2A1 GLN 639 HB2 -0.02 0.34 0.02 -0.04 2.15 2.45 1ry2A1 GLN 639 HB3 -0.02 0.01 -0.15 -0.04 2.02 1.82 1ry2A1 GLN 639 HG2 -0.02 -0.08 0.04 -0.04 2.40 2.30 1ry2A1 GLN 639 HG3 -0.02 -0.00 0.16 -0.04 2.39 2.49 1ry2A1 GLN 639 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1ry2A1 GLN 639 HE22 -0.01 0.01 0.05 -0.04 7.69 7.70 1ry2A1 ASP 640 H -0.03 0.20 0.17 -0.55 8.40 8.19 1ry2A1 ASP 640 HA -0.06 -0.05 0.38 -0.75 4.63 4.15 1ry2A1 ASP 640 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.61 1ry2A1 ASP 640 HB3 -0.03 0.21 -0.05 -0.04 2.70 2.79 1ry2A1 ILE 641 H -0.05 0.02 -0.63 -0.55 8.25 7.05 1ry2A1 ILE 641 HA -0.06 0.18 0.57 -0.75 4.18 4.11 1ry2A1 ILE 641 HB -0.05 -0.03 -0.02 -0.04 1.89 1.75 1ry2A1 ILE 641 HG12 -0.05 0.08 0.02 -0.04 1.49 1.50 1ry2A1 ILE 641 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.03 1ry2A1 ILE 641 HG23 -0.07 0.02 0.01 -0.04 0.93 0.84 1ry2A1 ILE 641 HD13 -0.04 0.04 0.08 -0.04 0.88 0.92 1ry2A1 LYS 642 H -0.06 -0.01 -0.13 -0.55 8.42 7.66 1ry2A1 LYS 642 HA -0.05 0.16 0.40 -0.75 4.32 4.07 1ry2A1 LYS 642 HB2 -0.07 -0.08 0.08 -0.04 1.87 1.76 1ry2A1 LYS 642 HB3 -0.06 0.06 -0.02 -0.04 1.79 1.72 1ry2A1 LYS 642 HG2 -0.06 0.08 -0.03 -0.04 1.46 1.41 1ry2A1 LYS 642 HG3 -0.05 -0.13 0.04 -0.04 1.46 1.28 1ry2A1 LYS 642 HD2 -0.06 0.02 0.09 -0.04 1.69 1.70 1ry2A1 LYS 642 HD3 -0.06 0.08 0.05 -0.04 1.68 1.72 1ry2A1 LYS 642 HE2 -0.04 0.09 0.04 -0.04 2.99 3.04 1ry2A1 LYS 642 HE3 -0.04 -0.09 0.05 -0.04 2.99 2.86 1ry2A1 LYS 643 H -0.13 0.02 -0.14 -0.55 8.42 7.61 1ry2A1 LYS 643 HA -0.30 0.09 0.28 -0.75 4.32 3.64 1ry2A1 LYS 643 HB2 -0.31 0.07 0.06 -0.04 1.87 1.65 1ry2A1 LYS 643 HB3 -0.96 0.05 -0.02 -0.04 1.79 0.82 1ry2A1 LYS 643 HG2 -0.04 0.07 0.04 -0.04 1.46 1.49 1ry2A1 LYS 643 HG3 -0.09 -0.10 0.08 -0.04 1.46 1.30 1ry2A1 LYS 643 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 1ry2A1 LYS 643 HD3 -0.05 -0.04 0.07 -0.04 1.68 1.62 1ry2A1 LYS 643 HE2 0.34 0.02 0.01 -0.04 2.99 3.32 1ry2A1 LYS 643 HE3 0.12 0.02 0.01 -0.04 2.99 3.10 1ry2A1 HIS 644 H -0.17 0.27 -0.47 -0.55 8.41 7.50 1ry2A1 HIS 644 HA -0.33 0.02 0.37 -0.75 4.63 3.94 1ry2A1 HIS 644 HB2 -0.14 0.05 0.11 -0.04 3.26 3.24 1ry2A1 HIS 644 HB3 -0.12 0.12 0.11 -0.04 3.20 3.27 1ry2A1 HIS 644 HD2 -0.03 0.00 -0.00 -0.04 6.97 6.89 1ry2A1 HIS 644 HE1 -0.01 0.04 -0.08 -0.04 7.75 7.66 1ry2A1 LEU 645 H 0.11 0.33 -0.05 -0.55 8.37 8.21 1ry2A1 LEU 645 HA 0.17 0.02 0.30 -0.75 4.35 4.09 1ry2A1 LEU 645 HB2 0.01 0.13 0.10 -0.04 1.64 1.84 1ry2A1 LEU 645 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1ry2A1 LEU 645 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 1ry2A1 LEU 645 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1ry2A1 LEU 645 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 1ry2A1 VAL 646 H -0.11 0.30 -0.99 -0.55 8.24 6.89 1ry2A1 VAL 646 HA 0.05 0.08 0.69 -0.75 4.13 4.19 1ry2A1 VAL 646 HB -0.01 0.15 0.15 -0.04 2.12 2.37 1ry2A1 VAL 646 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.96 1ry2A1 VAL 646 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 1ry2A1 PHE 647 H -0.05 0.70 0.30 -0.55 8.34 8.74 1ry2A1 PHE 647 HA -0.04 0.01 0.47 -0.75 4.62 4.30 1ry2A1 PHE 647 HB2 -0.14 0.07 0.12 -0.04 3.15 3.15 1ry2A1 PHE 647 HB3 -0.07 -0.05 0.10 -0.04 3.06 3.00 1ry2A1 PHE 647 HD2 -0.04 -0.06 -0.08 -0.04 7.28 7.06 1ry2A1 PHE 647 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1ry2A1 PHE 647 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.24 1ry2A1 THR 648 H -0.00 0.43 -0.40 -0.55 8.28 7.76 1ry2A1 THR 648 HA -0.02 0.08 0.54 -0.75 4.39 4.24 1ry2A1 THR 648 HB -0.16 -0.01 -0.04 -0.04 4.32 4.07 1ry2A1 THR 648 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1ry2A1 VAL 649 H 0.05 0.30 -0.37 -0.55 8.24 7.68 1ry2A1 VAL 649 HA 0.03 0.07 0.40 -0.75 4.13 3.88 1ry2A1 VAL 649 HB 0.05 0.14 0.19 -0.04 2.12 2.46 1ry2A1 VAL 649 HG13 0.03 0.02 -0.28 -0.04 0.97 0.70 1ry2A1 VAL 649 HG23 0.03 0.14 0.14 -0.04 0.95 1.22 1ry2A1 ARG 650 H 0.06 0.36 -0.22 -0.55 8.46 8.10 1ry2A1 ARG 650 HA 0.03 -0.07 0.11 -0.75 4.34 3.65 1ry2A1 ARG 650 HB2 0.00 -0.05 -0.11 -0.04 1.90 1.71 1ry2A1 ARG 650 HB3 0.03 0.02 -0.03 -0.04 1.80 1.79 1ry2A1 ARG 650 HG2 0.06 0.01 0.10 -0.04 1.67 1.80 1ry2A1 ARG 650 HG3 -0.01 0.08 -0.14 -0.04 1.67 1.57 1ry2A1 ARG 650 HD2 -0.17 -0.02 0.04 -0.04 3.22 3.03 1ry2A1 ARG 650 HD3 -0.09 -0.04 -0.02 -0.04 3.22 3.04 1ry2A1 LYS 651 H 0.02 0.21 -0.49 -0.55 8.42 7.61 1ry2A1 LYS 651 HA -0.01 0.01 0.31 -0.75 4.32 3.88 1ry2A1 LYS 651 HB2 0.00 0.09 0.16 -0.04 1.87 2.08 1ry2A1 LYS 651 HB3 0.00 0.14 0.15 -0.04 1.79 2.05 1ry2A1 LYS 651 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1ry2A1 LYS 651 HG3 0.00 0.02 -0.27 -0.04 1.46 1.17 1ry2A1 LYS 651 HD2 -0.01 0.02 0.13 -0.04 1.69 1.79 1ry2A1 LYS 651 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1ry2A1 LYS 651 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1ry2A1 LYS 651 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1ry2A1 ASP 652 H 0.01 0.16 -0.37 -0.55 8.40 7.66 1ry2A1 ASP 652 HA -0.01 0.22 0.96 -0.75 4.63 5.06 1ry2A1 ASP 652 HB2 0.00 0.04 -0.01 -0.04 2.71 2.70 1ry2A1 ASP 652 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 1ry2A1 ILE 653 H 0.01 0.31 0.02 -0.55 8.25 8.05 1ry2A1 ILE 653 HA -0.00 0.15 0.90 -0.75 4.18 4.48 1ry2A1 ILE 653 HB 0.02 0.25 0.17 -0.04 1.89 2.29 1ry2A1 ILE 653 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 1ry2A1 ILE 653 HG13 0.00 -0.02 -0.12 -0.04 1.21 1.03 1ry2A1 ILE 653 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.70 1ry2A1 ILE 653 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.62 1ry2A1 GLY 654 H 0.03 0.32 0.25 -0.55 8.43 8.48 1ry2A1 GLY 654 HA2 0.02 0.16 0.34 -0.51 4.01 4.02 1ry2A1 GLY 654 HA3 0.05 0.13 0.65 -0.51 4.01 4.34 1ry2A1 PRO 655 HA 0.05 0.08 0.55 -0.51 4.44 4.62 1ry2A1 PRO 655 HB2 0.07 0.05 0.05 -0.04 2.28 2.41 1ry2A1 PRO 655 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1ry2A1 PRO 655 HG2 0.04 0.05 0.02 -0.04 2.03 2.10 1ry2A1 PRO 655 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1ry2A1 PRO 655 HD2 0.02 0.15 0.22 -0.04 3.68 4.03 1ry2A1 PRO 655 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 1ry2A1 PHE 656 H 0.19 0.13 -0.36 -0.55 8.34 7.75 1ry2A1 PHE 656 HA -0.07 0.20 0.66 -0.75 4.62 4.66 1ry2A1 PHE 656 HB2 -0.07 -0.05 0.01 -0.04 3.15 3.00 1ry2A1 PHE 656 HB3 -0.19 0.06 0.01 -0.04 3.06 2.90 1ry2A1 PHE 656 HD2 -0.59 0.04 -0.10 -0.04 7.28 6.59 1ry2A1 PHE 656 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.17 1ry2A1 PHE 656 HZ -0.07 -0.05 -0.03 -0.04 7.32 7.14 1ry2A1 ALA 657 H 0.07 0.10 -0.49 -0.55 8.40 7.54 1ry2A1 ALA 657 HA 0.01 0.16 0.69 -0.75 4.34 4.45 1ry2A1 ALA 657 HB3 0.05 0.02 -0.14 -0.04 1.41 1.31 1ry2A1 ALA 658 H 0.04 -0.04 -0.13 -0.55 8.40 7.72 1ry2A1 ALA 658 HA 0.03 0.04 0.43 -0.75 4.34 4.09 1ry2A1 ALA 658 HB3 0.06 0.01 0.10 -0.04 1.41 1.53 1ry2A1 PRO 659 HA -0.01 0.03 0.43 -0.51 4.44 4.38 1ry2A1 PRO 659 HB2 -0.01 -0.09 -0.12 -0.04 2.28 2.02 1ry2A1 PRO 659 HB3 -0.00 0.03 -0.17 -0.04 2.02 1.84 1ry2A1 PRO 659 HG2 0.01 -0.03 -0.06 -0.04 2.03 1.92 1ry2A1 PRO 659 HG3 0.02 0.07 -0.06 -0.04 2.03 2.01 1ry2A1 PRO 659 HD2 0.02 0.05 0.15 -0.04 3.68 3.87 1ry2A1 PRO 659 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1ry2A1 LYS 660 H -0.02 0.53 0.35 -0.55 8.42 8.72 1ry2A1 LYS 660 HA -0.01 0.13 0.60 -0.75 4.32 4.28 1ry2A1 LYS 660 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.82 1ry2A1 LYS 660 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1ry2A1 LYS 660 HG2 -0.06 0.06 0.01 -0.04 1.46 1.42 1ry2A1 LYS 660 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 1ry2A1 LYS 660 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 1ry2A1 LYS 660 HD3 -0.02 0.08 0.03 -0.04 1.68 1.72 1ry2A1 LYS 660 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1ry2A1 LYS 660 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1ry2A1 LEU 661 H -0.03 0.23 -0.12 -0.55 8.37 7.90 1ry2A1 LEU 661 HA -0.05 0.04 0.40 -0.75 4.35 3.98 1ry2A1 LEU 661 HB2 -0.08 0.05 -0.05 -0.04 1.64 1.52 1ry2A1 LEU 661 HB3 -0.05 0.18 -0.12 -0.04 1.64 1.61 1ry2A1 LEU 661 HG -0.08 -0.10 -0.03 -0.04 1.64 1.39 1ry2A1 LEU 661 HD13 -0.08 0.02 -0.15 -0.04 0.93 0.68 1ry2A1 LEU 661 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.52 1ry2A1 ILE 662 H -0.07 0.17 0.10 -0.55 8.25 7.89 1ry2A1 ILE 662 HA -0.12 0.20 1.12 -0.75 4.18 4.63 1ry2A1 ILE 662 HB -0.06 0.08 0.05 -0.04 1.89 1.93 1ry2A1 ILE 662 HG12 -0.06 -0.09 0.06 -0.04 1.49 1.36 1ry2A1 ILE 662 HG13 -0.08 0.03 -0.16 -0.04 1.21 0.97 1ry2A1 ILE 662 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1ry2A1 ILE 662 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.71 1ry2A1 ILE 663 H -0.31 0.63 0.33 -0.55 8.25 8.35 1ry2A1 ILE 663 HA -0.20 0.15 0.92 -0.75 4.18 4.29 1ry2A1 ILE 663 HB -1.10 -0.10 0.07 -0.04 1.89 0.72 1ry2A1 ILE 663 HG12 -0.66 0.07 -0.07 -0.04 1.49 0.78 1ry2A1 ILE 663 HG13 -0.33 0.05 -0.14 -0.04 1.21 0.75 1ry2A1 ILE 663 HG23 -0.20 0.03 -0.13 -0.04 0.93 0.59 1ry2A1 ILE 663 HD13 -0.56 -0.08 -0.33 -0.04 0.88 -0.14 1ry2A1 LEU 664 H -0.08 0.17 0.16 -0.55 8.37 8.07 1ry2A1 LEU 664 HA -0.01 0.37 0.87 -0.75 4.35 4.82 1ry2A1 LEU 664 HB2 -0.02 -0.03 0.22 -0.04 1.64 1.77 1ry2A1 LEU 664 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1ry2A1 LEU 664 HG -0.03 -0.03 -0.02 -0.04 1.64 1.52 1ry2A1 LEU 664 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.70 1ry2A1 LEU 664 HD23 -0.06 -0.05 -0.05 -0.04 0.89 0.70 1ry2A1 VAL 665 H 0.06 0.61 0.24 -0.55 8.24 8.60 1ry2A1 VAL 665 HA 0.19 0.15 0.95 -0.75 4.13 4.67 1ry2A1 VAL 665 HB 0.10 -0.09 0.06 -0.04 2.12 2.15 1ry2A1 VAL 665 HG13 0.28 0.00 -0.20 -0.04 0.97 1.01 1ry2A1 VAL 665 HG23 0.13 0.01 -0.25 -0.04 0.95 0.79 1ry2A1 ASP 666 H -0.15 0.10 0.14 -0.55 8.40 7.94 1ry2A1 ASP 666 HA -0.04 0.15 0.55 -0.75 4.63 4.53 1ry2A1 ASP 666 HB2 -0.38 -0.05 0.10 -0.04 2.71 2.34 1ry2A1 ASP 666 HB3 -0.13 0.00 -0.01 -0.04 2.70 2.52 1ry2A1 ASP 667 H -0.09 0.17 -0.05 -0.55 8.40 7.89 1ry2A1 ASP 667 HA -0.04 0.17 0.33 -0.75 4.63 4.33 1ry2A1 ASP 667 HB2 -0.06 -0.07 0.12 -0.04 2.71 2.66 1ry2A1 ASP 667 HB3 -0.07 0.16 -0.13 -0.04 2.70 2.62 1ry2A1 LEU 668 H -0.05 0.20 0.08 -0.55 8.37 8.05 1ry2A1 LEU 668 HA -0.06 0.28 0.87 -0.75 4.35 4.68 1ry2A1 LEU 668 HB2 -0.05 -0.05 -0.11 -0.04 1.64 1.39 1ry2A1 LEU 668 HB3 -0.07 0.04 -0.08 -0.04 1.64 1.49 1ry2A1 LEU 668 HG -0.02 -0.09 -0.44 -0.04 1.64 1.05 1ry2A1 LEU 668 HD13 -0.01 -0.02 -0.26 -0.04 0.93 0.60 1ry2A1 LEU 668 HD23 0.01 0.10 -0.22 -0.04 0.89 0.74 1ry2A1 PRO 669 HA -0.08 -0.01 0.46 -0.51 4.44 4.30 1ry2A1 PRO 669 HB2 -0.09 -0.00 0.07 -0.04 2.28 2.22 1ry2A1 PRO 669 HB3 -0.08 0.04 0.04 -0.04 2.02 1.99 1ry2A1 PRO 669 HG2 -0.12 -0.01 0.17 -0.04 2.03 2.04 1ry2A1 PRO 669 HG3 -0.13 0.14 0.04 -0.04 2.03 2.04 1ry2A1 PRO 669 HD2 -0.13 0.10 0.15 -0.04 3.68 3.76 1ry2A1 PRO 669 HD3 -0.10 0.20 0.09 -0.04 3.65 3.80 1ry2A1 LYS 670 H -0.09 0.16 0.29 -0.55 8.42 8.22 1ry2A1 LYS 670 HA -0.10 0.18 1.10 -0.75 4.32 4.75 1ry2A1 LYS 670 HB2 -0.09 -0.06 0.01 -0.04 1.87 1.69 1ry2A1 LYS 670 HB3 -0.11 0.05 -0.07 -0.04 1.79 1.62 1ry2A1 LYS 670 HG2 -0.07 -0.03 -0.25 -0.04 1.46 1.07 1ry2A1 LYS 670 HG3 -0.07 0.15 -0.38 -0.04 1.46 1.12 1ry2A1 LYS 670 HD2 -0.07 0.09 -0.03 -0.04 1.69 1.64 1ry2A1 LYS 670 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.48 1ry2A1 LYS 670 HE2 -0.06 0.06 0.04 -0.04 2.99 2.99 1ry2A1 LYS 670 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 1ry2A1 THR 671 H -0.14 0.46 0.17 -0.55 8.28 8.22 1ry2A1 THR 671 HA -0.19 0.19 0.74 -0.75 4.39 4.37 1ry2A1 THR 671 HB -0.21 -0.03 0.14 -0.04 4.32 4.18 1ry2A1 THR 671 HG23 -0.12 0.07 0.02 -0.04 1.22 1.15 1ry2A1 ARG 672 H -0.29 0.20 0.16 -0.55 8.46 7.98 1ry2A1 ARG 672 HA -0.24 0.12 0.29 -0.75 4.34 3.75 1ry2A1 ARG 672 HB2 -0.30 0.03 0.13 -0.04 1.90 1.72 1ry2A1 ARG 672 HB3 -1.12 -0.02 0.03 -0.04 1.80 0.64 1ry2A1 ARG 672 HG2 -0.48 -0.09 -0.01 -0.04 1.67 1.04 1ry2A1 ARG 672 HG3 -0.27 0.03 0.05 -0.04 1.67 1.44 1ry2A1 ARG 672 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1ry2A1 ARG 672 HD3 -0.11 0.06 0.04 -0.04 3.22 3.16 1ry2A1 SER 673 H -0.44 -0.08 -0.83 -0.55 8.46 6.55 1ry2A1 SER 673 HA -0.80 0.08 0.56 -0.75 4.49 3.58 1ry2A1 SER 673 HB2 -0.52 -0.05 0.05 -0.04 3.95 3.39 1ry2A1 SER 673 HB3 -1.42 0.02 0.03 -0.04 3.93 2.52 1ry2A1 GLY 674 H -0.28 0.54 0.04 -0.55 8.43 8.19 1ry2A1 GLY 674 HA2 -0.13 0.05 0.29 -0.51 4.01 3.71 1ry2A1 GLY 674 HA3 -0.14 0.13 0.88 -0.51 4.01 4.37 1ry2A1 LYS 675 H -0.22 0.02 -0.08 -0.55 8.42 7.59 1ry2A1 LYS 675 HA -0.05 0.07 0.37 -0.75 4.32 3.94 1ry2A1 ILE 676 H -0.03 0.12 0.20 -0.55 8.25 7.99 1ry2A1 ILE 676 HA -0.07 0.17 0.60 -0.75 4.18 4.13 1ry2A1 ILE 676 HB -0.02 -0.05 0.15 -0.04 1.89 1.92 1ry2A1 ILE 676 HG12 -0.04 0.06 -0.06 -0.04 1.49 1.41 1ry2A1 ILE 676 HG13 -0.03 -0.07 0.07 -0.04 1.21 1.14 1ry2A1 ILE 676 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 1ry2A1 ILE 676 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1ry2A1 MET 677 H -0.08 0.84 0.30 -0.55 8.47 8.98 1ry2A1 MET 677 HA -0.05 0.04 0.66 -0.75 4.52 4.42 1ry2A1 MET 677 HB2 -0.08 0.14 0.24 -0.04 2.15 2.41 1ry2A1 MET 677 HB3 -0.06 -0.10 0.07 -0.04 2.03 1.90 1ry2A1 MET 677 HG2 -0.07 -0.01 -0.07 -0.04 2.63 2.44 1ry2A1 MET 677 HG3 -0.09 0.03 -0.02 -0.04 2.56 2.44 1ry2A1 MET 677 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 1ry2A1 ARG 678 H -0.04 0.39 0.18 -0.55 8.46 8.43 1ry2A1 ARG 678 HA -0.10 0.14 0.51 -0.75 4.34 4.13 1ry2A1 ARG 678 HB2 -0.01 0.01 0.16 -0.04 1.90 2.02 1ry2A1 ARG 678 HB3 -0.01 0.06 0.05 -0.04 1.80 1.85 1ry2A1 ARG 678 HG2 -0.03 0.03 -0.10 -0.04 1.67 1.52 1ry2A1 ARG 678 HG3 -0.03 -0.05 -0.09 -0.04 1.67 1.46 1ry2A1 ARG 678 HD2 0.01 0.14 0.12 -0.04 3.22 3.46 1ry2A1 ARG 678 HD3 0.01 -0.07 0.08 -0.04 3.22 3.20 1ry2A1 ARG 679 H -0.02 0.13 -0.08 -0.55 8.46 7.93 1ry2A1 ARG 679 HA 0.00 0.11 0.43 -0.75 4.34 4.13 1ry2A1 ARG 679 HB2 0.01 0.04 0.13 -0.04 1.90 2.03 1ry2A1 ARG 679 HB3 0.00 0.01 0.10 -0.04 1.80 1.88 1ry2A1 ARG 679 HG2 -0.02 -0.07 -0.08 -0.04 1.67 1.46 1ry2A1 ARG 679 HG3 -0.01 0.06 -0.34 -0.04 1.67 1.33 1ry2A1 ARG 679 HD2 0.01 -0.06 0.04 -0.04 3.22 3.16 1ry2A1 ARG 679 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1ry2A1 ILE 680 H -0.06 0.18 -0.70 -0.55 8.25 7.12 1ry2A1 ILE 680 HA -0.03 0.07 0.56 -0.75 4.18 4.02 1ry2A1 ILE 680 HB -0.08 0.26 0.11 -0.04 1.89 2.13 1ry2A1 ILE 680 HG12 -0.06 -0.00 -0.03 -0.04 1.49 1.35 1ry2A1 ILE 680 HG13 -0.04 -0.00 -0.02 -0.04 1.21 1.11 1ry2A1 ILE 680 HG23 -0.09 -0.04 -0.17 -0.04 0.93 0.59 1ry2A1 ILE 680 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 1ry2A1 LEU 681 H -0.13 0.09 -0.08 -0.55 8.37 7.70 1ry2A1 LEU 681 HA -0.29 0.03 0.47 -0.75 4.35 3.81 1ry2A1 LEU 681 HB2 -0.20 0.06 0.14 -0.04 1.64 1.59 1ry2A1 LEU 681 HB3 -0.68 0.00 0.05 -0.04 1.64 0.97 1ry2A1 LEU 681 HG -0.26 0.05 0.12 -0.04 1.64 1.51 1ry2A1 LEU 681 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.49 1ry2A1 LEU 681 HD23 -0.77 0.00 -0.02 -0.04 0.89 0.06 1ry2A1 ARG 682 H -0.02 0.21 -0.27 -0.55 8.46 7.83 1ry2A1 ARG 682 HA 0.16 0.50 0.56 -0.75 4.34 4.80 1ry2A1 ARG 682 HB2 0.04 -0.20 0.20 -0.04 1.90 1.90 1ry2A1 ARG 682 HB3 0.08 -0.03 -0.06 -0.04 1.80 1.75 1ry2A1 ARG 682 HG2 0.05 -0.20 0.04 -0.04 1.67 1.51 1ry2A1 ARG 682 HG3 0.01 0.33 0.01 -0.04 1.67 1.99 1ry2A1 ARG 682 HD2 0.04 0.02 -0.07 -0.04 3.22 3.17 1ry2A1 ARG 682 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.13 1ry2A1 LYS 683 H 0.05 0.20 0.05 -0.55 8.42 8.17 1ry2A1 LYS 683 HA 0.06 -0.08 0.37 -0.75 4.32 3.92 1ry2A1 LYS 683 HB2 0.03 0.18 0.26 -0.04 1.87 2.29 1ry2A1 LYS 683 HB3 0.04 -0.03 0.14 -0.04 1.79 1.90 1ry2A1 LYS 683 HG2 0.05 0.00 -0.14 -0.04 1.46 1.33 1ry2A1 LYS 683 HG3 0.03 -0.05 0.05 -0.04 1.46 1.44 1ry2A1 LYS 683 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1ry2A1 LYS 683 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1ry2A1 LYS 683 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1ry2A1 LYS 683 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1ry2A1 ILE 684 H 0.08 0.31 -0.19 -0.55 8.25 7.89 1ry2A1 ILE 684 HA 0.32 0.11 0.81 -0.75 4.18 4.67 1ry2A1 ILE 684 HB 0.03 -0.08 -0.02 -0.04 1.89 1.78 1ry2A1 ILE 684 HG12 0.16 0.10 0.01 -0.04 1.49 1.71 1ry2A1 ILE 684 HG13 0.09 -0.09 -0.36 -0.04 1.21 0.81 1ry2A1 ILE 684 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 1ry2A1 ILE 684 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 1ry2A1 LEU 685 H -0.22 0.08 0.07 -0.55 8.37 7.74 1ry2A1 LEU 685 HA -0.02 0.32 0.55 -0.75 4.35 4.44 1ry2A1 LEU 685 HB2 -0.15 -0.06 0.15 -0.04 1.64 1.54 1ry2A1 LEU 685 HB3 -0.02 0.01 0.14 -0.04 1.64 1.72 1ry2A1 LEU 685 HG -0.96 -0.06 0.06 -0.04 1.64 0.64 1ry2A1 LEU 685 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 1ry2A1 LEU 685 HD23 -0.29 0.06 -0.07 -0.04 0.89 0.55 1ry2A1 ALA 686 H -0.04 0.82 -0.46 -0.55 8.40 8.17 1ry2A1 ALA 686 HA -0.03 0.04 0.05 -0.75 4.34 3.64 1ry2A1 ALA 686 HB3 0.00 0.13 -0.30 -0.04 1.41 1.21 1ry2A1 ASN 700 HA -0.04 -0.04 0.44 -0.75 4.76 4.37 1ry2A1 ASN 700 HB2 -0.02 -0.03 0.13 -0.04 2.88 2.93 1ry2A1 ASN 700 HB3 -0.02 -0.02 -0.04 -0.04 2.79 2.67 1ry2A1 ASN 700 HD21 -0.01 0.01 0.04 -0.04 7.03 7.02 1ry2A1 ASN 700 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 1ry2A1 PRO 701 HA -0.03 0.08 0.40 -0.51 4.44 4.38 1ry2A1 PRO 701 HB2 -0.05 -0.08 0.06 -0.04 2.28 2.17 1ry2A1 PRO 701 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 1ry2A1 PRO 701 HG2 -0.08 0.05 0.10 -0.04 2.03 2.07 1ry2A1 PRO 701 HG3 -0.06 0.06 0.12 -0.04 2.03 2.11 1ry2A1 PRO 701 HD2 -0.05 0.09 0.30 -0.04 3.68 3.97 1ry2A1 PRO 701 HD3 -0.05 0.19 0.22 -0.04 3.65 3.96 1ry2A1 GLY 702 H -0.03 0.16 0.16 -0.55 8.43 8.18 1ry2A1 GLY 702 HA2 -0.00 0.12 0.39 -0.51 4.01 4.01 1ry2A1 GLY 702 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1ry2A1 ILE 703 H -0.03 0.04 -0.38 -0.55 8.25 7.32 1ry2A1 ILE 703 HA -0.04 0.05 0.22 -0.75 4.18 3.66 1ry2A1 ILE 703 HB -0.05 0.02 -0.09 -0.04 1.89 1.73 1ry2A1 ILE 703 HG12 -0.07 0.03 -0.12 -0.04 1.49 1.30 1ry2A1 ILE 703 HG13 -0.05 -0.11 -0.02 -0.04 1.21 0.98 1ry2A1 ILE 703 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 1ry2A1 ILE 703 HD13 -0.07 0.03 -0.12 -0.04 0.88 0.68 1ry2A1 VAL 704 H -0.02 0.35 -0.58 -0.55 8.24 7.44 1ry2A1 VAL 704 HA -0.01 0.16 0.28 -0.75 4.13 3.80 1ry2A1 VAL 704 HB -0.01 0.15 -0.32 -0.04 2.12 1.90 1ry2A1 VAL 704 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 1ry2A1 VAL 704 HG23 -0.03 -0.01 -16.83 -0.04 0.95 -15.97 1ry2A1 ARG 705 H 0.01 0.26 -0.10 -0.55 8.46 8.08 1ry2A1 ARG 705 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1ry2A1 ARG 705 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 1ry2A1 ARG 705 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 1ry2A1 ARG 705 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1ry2A1 ARG 705 HG3 0.00 -0.01 -0.19 -0.04 1.67 1.43 1ry2A1 ARG 705 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 1ry2A1 ARG 705 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 1ry2A1 HIS 706 H 0.12 0.38 -0.15 -0.55 8.41 8.21 1ry2A1 HIS 706 HA -0.00 0.01 0.40 -0.75 4.63 4.29 1ry2A1 HIS 706 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.29 1ry2A1 HIS 706 HB3 -0.00 0.11 0.02 -0.04 3.20 3.28 1ry2A1 HIS 706 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 1ry2A1 HIS 706 HE1 0.01 0.08 0.13 -0.04 7.75 7.92 1ry2A1 LEU 707 H 0.11 0.41 -0.48 -0.55 8.37 7.86 1ry2A1 LEU 707 HA 0.18 0.01 0.65 -0.75 4.35 4.43 1ry2A1 LEU 707 HB2 0.04 0.31 0.25 -0.04 1.64 2.20 1ry2A1 LEU 707 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 1ry2A1 LEU 707 HG 0.13 -0.03 0.01 -0.04 1.64 1.71 1ry2A1 LEU 707 HD13 0.13 0.03 -0.06 -0.04 0.93 0.98 1ry2A1 LEU 707 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1ry2A1 ILE 708 H 0.02 0.39 -0.20 -0.55 8.25 7.91 1ry2A1 ILE 708 HA -0.00 0.15 0.56 -0.75 4.18 4.14 1ry2A1 ILE 708 HB -0.00 0.11 0.20 -0.04 1.89 2.16 1ry2A1 ILE 708 HG12 0.00 0.17 -0.20 -0.04 1.49 1.41 1ry2A1 ILE 708 HG13 -0.00 -0.10 -0.15 -0.04 1.21 0.91 1ry2A1 ILE 708 HG23 -0.01 -0.03 -0.04 -0.04 0.93 0.80 1ry2A1 ILE 708 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 1ry2A1 ASP 709 H -0.04 0.20 -0.28 -0.55 8.40 7.74 1ry2A1 ASP 709 HA -0.05 0.14 0.95 -0.75 4.63 4.92 1ry2A1 ASP 709 HB2 -0.15 0.08 0.12 -0.04 2.71 2.72 1ry2A1 ASP 709 HB3 -0.09 -0.05 0.04 -0.04 2.70 2.56 1ry2A1 SER 710 H -0.07 0.44 0.06 -0.55 8.46 8.34 1ry2A1 SER 710 HA -0.09 0.01 0.39 -0.75 4.49 4.06 1ry2A1 SER 710 HB2 0.09 0.04 0.12 -0.04 3.95 4.16 1ry2A1 SER 710 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1ry2A1 VAL 711 H -0.04 -0.10 -1.28 -0.55 8.24 6.27 1ry2A1 VAL 711 HA -0.09 0.17 0.84 -0.75 4.13 4.30 1ry2A1 VAL 711 HB -0.07 -0.08 -0.02 -0.04 2.12 1.91 1ry2A1 VAL 711 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.84 1ry2A1 VAL 711 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.77 1ry2A1 LYS 712 H -0.05 0.09 -0.03 -0.55 8.42 7.88 1ry2A1 LYS 712 HA -0.05 0.05 0.42 -0.75 4.32 4.00 1ry2A1 LYS 712 HB2 -0.04 -0.03 0.17 -0.04 1.87 1.93 1ry2A1 LYS 712 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 1ry2A1 LYS 712 HG2 -0.04 0.14 0.31 -0.04 1.46 1.84 1ry2A1 LYS 712 HG3 -0.03 -0.06 0.15 -0.04 1.46 1.48 1ry2A1 LYS 712 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.62 1ry2A1 LYS 712 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.52 1ry2A1 LYS 712 HE2 -0.03 0.32 0.16 -0.04 2.99 3.41 1ry2A1 LYS 712 HE3 -0.02 -0.08 0.08 -0.04 2.99 2.93 1ry2A1 LEU 713 H -0.05 0.27 -0.13 -0.55 8.37 7.91 1ry2A1 LEU 713 HA -0.04 0.14 0.44 -0.75 4.35 4.14 1ry2A1 LEU 713 HB2 -0.04 -0.03 0.01 -0.04 1.64 1.54 1ry2A1 LEU 713 HB3 -0.05 0.06 0.03 -0.04 1.64 1.64 1ry2A1 LEU 713 HG -0.04 0.01 0.01 -0.04 1.64 1.58 1ry2A1 LEU 713 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1ry2A1 LEU 713 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80