============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TRP 24 1.040 160.454 -1.358 104.886 -99.200 -91.000 TRP6 24 1.020 158.184 -2.043 104.750 -99.200 -91.000 TYR 56 0.840 163.330 7.572 87.348 -99.200 -91.000 PHE 61 1.000 160.194 -5.220 99.638 -99.200 -91.000 TRP 71 1.040 164.816 -18.195 99.253 -99.200 -91.000 TRP6 71 1.020 164.774 -20.418 100.059 -99.200 -91.000 PHE 77 1.000 158.018 -4.347 87.877 -99.200 -91.000 PHE 87 1.000 151.966 -0.014 77.462 -99.200 -91.000 TRP 88 1.040 143.999 -2.376 71.133 -99.200 -91.000 TRP6 88 1.020 142.043 -1.334 71.993 -99.200 -91.000 HIS 96 0.900 131.056 -20.306 76.025 -99.200 -91.000 TYR 115 0.840 154.755 -11.716 80.531 -99.200 -91.000 PHE 116 1.000 162.626 -12.120 84.139 -99.200 -91.000 PHE 124 1.000 158.904 1.760 80.581 -99.200 -91.000 TYR 127 0.840 161.833 6.447 83.066 -99.200 -91.000 PHE 130 1.000 166.314 -5.890 89.946 -99.200 -91.000 TYR 144 0.840 172.581 -6.756 89.541 -99.200 -91.000 TYR 146 0.840 163.557 -6.502 85.937 -99.200 -91.000 TRP 153 1.040 155.865 -1.679 82.985 -99.200 -91.000 TRP6 153 1.020 156.034 -2.041 80.651 -99.200 -91.000 PHE 160 1.000 154.464 -13.034 75.310 -99.200 -91.000 PHE 171 1.000 155.848 -23.055 62.407 -99.200 -91.000 TYR 183 0.840 144.318 -16.611 79.141 -99.200 -91.000 TYR 188 0.840 145.633 -23.158 74.726 -99.200 -91.000 HIS 198 0.900 149.622 -30.994 66.116 -99.200 -91.000 HIS 208 0.900 159.584 -18.860 63.905 -99.200 -91.000 TRP 212 1.040 162.167 -14.993 65.170 -99.200 -91.000 TRP6 212 1.020 162.438 -12.659 64.893 -99.200 -91.000 HIS 221 0.900 154.462 -36.198 72.919 -99.200 -91.000 PHE 227 1.000 145.236 -28.591 76.713 -99.200 -91.000 TRP 229 1.040 142.441 -21.205 78.556 -99.200 -91.000 TRP6 229 1.020 140.592 -20.197 77.495 -99.200 -91.000 TYR 232 0.840 134.807 -22.437 79.738 -99.200 -91.000 HIS 235 0.900 137.269 -34.091 77.721 -99.200 -91.000 TRP 239 1.040 132.101 -26.954 74.949 -99.200 -91.000 TRP6 239 1.020 131.278 -25.493 76.613 -99.200 -91.000 TRP 252 1.040 124.507 -21.486 102.643 -99.200 -91.000 TRP6 252 1.020 122.476 -22.662 102.331 -99.200 -91.000 TRP 266 1.040 131.525 -22.316 84.708 -99.200 -91.000 TRP6 266 1.020 133.240 -21.090 83.634 -99.200 -91.000 TYR 271 0.840 126.323 -29.235 84.315 -99.200 -91.000 HIS 315 0.900 132.116 -34.094 77.723 -99.200 -91.000 TYR 318 0.840 135.453 -28.090 70.882 -99.200 -91.000 TYR 319 0.840 130.052 -22.415 64.063 -99.200 -91.000 TRP 337 1.040 111.423 -16.469 79.928 -99.200 -91.000 TRP6 337 1.020 109.820 -17.190 78.360 -99.200 -91.000 TYR 339 0.840 120.268 -19.058 75.889 -99.200 -91.000 TYR 342 0.840 119.196 -27.789 68.359 -99.200 -91.000 PHE 346 1.000 117.667 -35.103 70.885 -99.200 -91.000 TYR 354 0.840 115.514 -12.545 79.842 -99.200 -91.000 HIS 361 0.900 103.655 -4.138 87.709 -99.200 -91.000 TRP 383 1.040 128.789 -20.174 68.139 -99.200 -91.000 TRP6 383 1.020 126.922 -20.100 69.582 -99.200 -91.000 PHE 389 1.000 116.899 -16.811 68.378 -99.200 -91.000 TRP 398 1.040 106.215 -11.874 67.506 -99.200 -91.000 TRP6 398 1.020 108.090 -11.658 68.932 -99.200 -91.000 TRP 401 1.040 103.073 -8.213 72.755 -99.200 -91.000 TRP6 401 1.020 105.375 -7.809 72.387 -99.200 -91.000 TRP 402 1.040 104.823 -8.253 64.925 -99.200 -91.000 TRP6 402 1.020 104.659 -6.356 63.511 -99.200 -91.000 TYR 405 0.840 106.154 -3.698 73.446 -99.200 -91.000 TRP 406 1.040 104.529 1.021 74.534 -99.200 -91.000 TRP6 406 1.020 106.895 1.055 74.718 -99.200 -91.000 TRP 410 1.040 114.622 -8.064 62.409 -99.200 -91.000 TRP6 410 1.020 112.784 -8.809 61.113 -99.200 -91.000 TRP 414 1.040 108.322 -17.644 65.730 -99.200 -91.000 TRP6 414 1.020 107.268 -16.726 63.823 -99.200 -91.000 PHE 416 1.000 103.458 -23.611 67.560 -99.200 -91.000 TRP 426 1.040 98.040 -15.926 80.558 -99.200 -91.000 TRP6 426 1.020 97.461 -18.205 80.888 -99.200 -91.000 TYR 427 0.840 94.995 -9.116 80.772 -99.200 -91.000 PHE 440 1.000 81.085 -1.262 88.395 -99.200 -91.000 TYR 441 0.840 81.935 7.438 84.647 -99.200 -91.000 TYR 457 0.840 81.687 0.005 92.629 -99.200 -91.000 TYR 483 0.840 91.107 -6.694 93.439 -99.200 -91.000 TYR 501 0.840 100.860 3.232 89.178 -99.200 -91.000 TYR 532 0.840 86.926 1.274 76.392 -99.200 -91.000 TRP 535 1.040 93.610 9.329 82.239 -99.200 -91.000 TRP6 535 1.020 93.937 11.341 81.048 -99.200 -91.000 HIS 539 0.900 90.986 16.616 92.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ic3A1 PRO 1 HA 0.00 -0.07 0.23 -0.51 4.44 4.10 2ic3A1 PRO 1 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.20 2ic3A1 PRO 1 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 2ic3A1 PRO 1 HG2 -0.00 -0.04 0.09 -0.04 2.03 2.03 2ic3A1 PRO 1 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.01 2ic3A1 PRO 1 HD2 0.00 0.05 0.03 -0.04 3.68 3.73 2ic3A1 PRO 1 HD3 0.00 -0.03 0.04 -0.04 3.65 3.63 2ic3A1 ILE 2 H -0.00 0.16 0.04 -0.55 8.25 7.90 2ic3A1 ILE 2 HA -0.01 0.18 1.05 -0.75 4.18 4.65 2ic3A1 ILE 2 HB -0.04 0.05 -0.12 -0.04 1.89 1.74 2ic3A1 ILE 2 HG12 -0.01 -0.14 -0.12 -0.04 1.49 1.18 2ic3A1 ILE 2 HG13 -0.02 0.03 0.10 -0.04 1.21 1.28 2ic3A1 ILE 2 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.74 2ic3A1 ILE 2 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 2ic3A1 SER 3 H 0.01 0.22 0.12 -0.55 8.46 8.26 2ic3A1 SER 3 HA 0.03 0.17 0.75 -0.75 4.49 4.68 2ic3A1 SER 3 HB2 0.04 -0.06 0.01 -0.04 3.95 3.89 2ic3A1 SER 3 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 2ic3A1 PRO 4 HA -0.15 0.03 0.45 -0.51 4.44 4.26 2ic3A1 PRO 4 HB2 -0.10 0.02 0.12 -0.04 2.28 2.27 2ic3A1 PRO 4 HB3 -0.18 0.07 0.10 -0.04 2.02 1.97 2ic3A1 PRO 4 HG2 0.20 -0.31 0.13 -0.04 2.03 2.01 2ic3A1 PRO 4 HG3 0.11 0.18 -0.07 -0.04 2.03 2.21 2ic3A1 PRO 4 HD2 0.08 0.10 0.09 -0.04 3.68 3.90 2ic3A1 PRO 4 HD3 0.03 0.16 0.16 -0.04 3.65 3.96 2ic3A1 ILE 5 H 0.28 0.11 0.04 -0.55 8.25 8.13 2ic3A1 ILE 5 HA 0.47 0.01 0.26 -0.75 4.18 4.17 2ic3A1 ILE 5 HB 0.16 -0.01 -0.03 -0.04 1.89 1.97 2ic3A1 ILE 5 HG12 0.35 0.02 0.07 -0.04 1.49 1.89 2ic3A1 ILE 5 HG13 0.37 -0.00 0.11 -0.04 1.21 1.65 2ic3A1 ILE 5 HG23 0.09 0.07 0.08 -0.04 0.93 1.14 2ic3A1 ILE 5 HD13 0.14 0.00 0.02 -0.04 0.88 1.00 2ic3A1 GLU 6 H 0.13 0.14 0.17 -0.55 8.60 8.50 2ic3A1 GLU 6 HA 0.08 0.17 0.76 -0.75 4.29 4.54 2ic3A1 GLU 6 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 2ic3A1 GLU 6 HB3 0.09 0.07 0.04 -0.04 1.99 2.15 2ic3A1 GLU 6 HG2 0.09 -0.02 0.08 -0.04 2.34 2.45 2ic3A1 GLU 6 HG3 0.05 -0.02 -0.10 -0.04 2.34 2.23 2ic3A1 THR 7 H 0.05 0.11 0.05 -0.55 8.28 7.94 2ic3A1 THR 7 HA 0.05 0.25 0.75 -0.75 4.39 4.68 2ic3A1 THR 7 HB 0.05 -0.09 -0.27 -0.04 4.32 3.97 2ic3A1 THR 7 HG23 0.06 0.10 -0.57 -0.04 1.22 0.77 2ic3A1 VAL 8 H 0.03 0.19 0.08 -0.55 8.24 8.00 2ic3A1 VAL 8 HA 0.03 0.13 0.49 -0.75 4.13 4.03 2ic3A1 VAL 8 HB 0.01 -0.05 0.19 -0.04 2.12 2.23 2ic3A1 VAL 8 HG13 0.04 0.01 -0.05 -0.04 0.97 0.92 2ic3A1 VAL 8 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2ic3A1 PRO 9 HA 0.03 -0.12 0.33 -0.51 4.44 4.18 2ic3A1 PRO 9 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 2ic3A1 PRO 9 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2ic3A1 PRO 9 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2ic3A1 PRO 9 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 2ic3A1 PRO 9 HD2 0.03 0.01 0.24 -0.04 3.68 3.92 2ic3A1 PRO 9 HD3 0.03 0.80 0.48 -0.04 3.65 4.93 2ic3A1 VAL 10 H 0.02 -0.02 0.12 -0.55 8.24 7.81 2ic3A1 VAL 10 HA 0.03 0.27 1.03 -0.75 4.13 4.70 2ic3A1 VAL 10 HB -0.27 -0.07 0.01 -0.04 2.12 1.74 2ic3A1 VAL 10 HG13 -0.40 0.03 0.07 -0.04 0.97 0.63 2ic3A1 VAL 10 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 2ic3A1 LYS 11 H -0.14 0.27 0.20 -0.55 8.42 8.20 2ic3A1 LYS 11 HA -0.07 0.09 0.33 -0.75 4.32 3.91 2ic3A1 LYS 11 HB2 -0.06 -0.04 -0.10 -0.04 1.87 1.63 2ic3A1 LYS 11 HB3 -0.03 0.12 0.06 -0.04 1.79 1.90 2ic3A1 LYS 11 HG2 -0.00 -0.01 0.16 -0.04 1.46 1.56 2ic3A1 LYS 11 HG3 -0.01 0.19 -0.20 -0.04 1.46 1.40 2ic3A1 LYS 11 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 2ic3A1 LYS 11 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2ic3A1 LYS 11 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2ic3A1 LYS 11 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ic3A1 LEU 12 H -0.01 0.23 0.14 -0.55 8.37 8.18 2ic3A1 LEU 12 HA -0.04 -0.13 1.04 -0.75 4.35 4.47 2ic3A1 LEU 12 HB2 0.08 0.06 -0.11 -0.04 1.64 1.64 2ic3A1 LEU 12 HB3 0.09 0.85 0.29 -0.04 1.64 2.83 2ic3A1 LEU 12 HG 0.00 -0.08 -0.11 -0.04 1.64 1.41 2ic3A1 LEU 12 HD13 0.19 0.01 -0.19 -0.04 0.93 0.91 2ic3A1 LEU 12 HD23 0.28 -0.01 -0.29 -0.04 0.89 0.83 2ic3A1 LYS 13 H 0.01 0.31 -0.03 -0.55 8.42 8.15 2ic3A1 LYS 13 HA -0.01 0.02 0.35 -0.75 4.32 3.92 2ic3A1 LYS 13 HB2 0.03 -0.04 0.02 -0.04 1.87 1.85 2ic3A1 LYS 13 HB3 0.01 0.02 0.05 -0.04 1.79 1.82 2ic3A1 LYS 13 HG2 -0.03 -0.08 -0.05 -0.04 1.46 1.26 2ic3A1 LYS 13 HG3 0.00 0.10 -0.22 -0.04 1.46 1.30 2ic3A1 LYS 13 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 2ic3A1 LYS 13 HD3 0.00 -0.09 -0.02 -0.04 1.68 1.54 2ic3A1 LYS 13 HE2 -0.03 -0.14 -0.04 -0.04 2.99 2.74 2ic3A1 LYS 13 HE3 -0.01 0.41 -0.04 -0.04 2.99 3.31 2ic3A1 PRO 14 HA 0.03 0.05 0.51 -0.51 4.44 4.52 2ic3A1 PRO 14 HB2 0.01 0.00 0.09 -0.04 2.28 2.34 2ic3A1 PRO 14 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 2ic3A1 PRO 14 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2ic3A1 PRO 14 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 2ic3A1 PRO 14 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2ic3A1 PRO 14 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 2ic3A1 GLY 15 H 0.04 0.13 0.18 -0.55 8.43 8.24 2ic3A1 GLY 15 HA2 0.04 -0.04 0.40 -0.51 4.01 3.91 2ic3A1 GLY 15 HA3 0.03 0.05 0.50 -0.51 4.01 4.08 2ic3A1 MET 16 H 0.05 0.25 -0.87 -0.55 8.47 7.36 2ic3A1 MET 16 HA 0.07 0.04 0.45 -0.75 4.52 4.32 2ic3A1 MET 16 HB2 0.05 -0.02 -0.05 -0.04 2.15 2.10 2ic3A1 MET 16 HB3 0.09 0.06 -0.05 -0.04 2.03 2.09 2ic3A1 MET 16 HG2 0.08 -0.08 0.16 -0.04 2.63 2.75 2ic3A1 MET 16 HG3 0.06 -0.04 0.01 -0.04 2.56 2.55 2ic3A1 MET 16 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.03 2ic3A1 ASP 17 H 0.12 0.24 0.20 -0.55 8.40 8.41 2ic3A1 ASP 17 HA 0.22 0.07 0.52 -0.75 4.63 4.69 2ic3A1 ASP 17 HB2 0.13 0.10 -0.19 -0.04 2.71 2.72 2ic3A1 ASP 17 HB3 0.15 0.00 -0.02 -0.04 2.70 2.79 2ic3A1 GLY 18 H 0.26 0.07 0.10 -0.55 8.43 8.31 2ic3A1 GLY 18 HA2 0.24 0.04 0.36 -0.51 4.01 4.14 2ic3A1 GLY 18 HA3 -0.07 0.04 0.35 -0.51 4.01 3.82 2ic3A1 PRO 19 HA 0.16 0.09 0.75 -0.51 4.44 4.94 2ic3A1 PRO 19 HB2 0.13 -0.08 0.01 -0.04 2.28 2.30 2ic3A1 PRO 19 HB3 0.15 0.40 0.04 -0.04 2.02 2.57 2ic3A1 PRO 19 HG2 0.20 0.06 -0.03 -0.04 2.03 2.22 2ic3A1 PRO 19 HG3 0.20 -0.13 -0.25 -0.04 2.03 1.81 2ic3A1 PRO 19 HD2 0.19 0.10 0.27 -0.04 3.68 4.20 2ic3A1 PRO 19 HD3 0.21 0.14 0.32 -0.04 3.65 4.28 2ic3A1 LYS 20 H 0.09 0.09 0.15 -0.55 8.42 8.19 2ic3A1 LYS 20 HA 0.06 0.16 0.81 -0.75 4.32 4.61 2ic3A1 LYS 20 HB2 -0.00 -0.05 0.03 -0.04 1.87 1.81 2ic3A1 LYS 20 HB3 -0.02 -0.06 0.20 -0.04 1.79 1.87 2ic3A1 LYS 20 HG2 -0.10 0.28 0.22 -0.04 1.46 1.81 2ic3A1 LYS 20 HG3 -0.18 -0.06 -0.28 -0.04 1.46 0.90 2ic3A1 LYS 20 HD2 -0.09 -0.12 0.04 -0.04 1.69 1.48 2ic3A1 LYS 20 HD3 -0.20 0.20 0.08 -0.04 1.68 1.71 2ic3A1 LYS 20 HE2 -0.27 -0.00 -0.11 -0.04 2.99 2.57 2ic3A1 LYS 20 HE3 -0.08 -0.06 -0.04 -0.04 2.99 2.77 2ic3A1 VAL 21 H 0.07 0.07 0.06 -0.55 8.24 7.89 2ic3A1 VAL 21 HA 0.03 -0.06 0.52 -0.75 4.13 3.86 2ic3A1 VAL 21 HB 0.04 -0.10 0.19 -0.04 2.12 2.21 2ic3A1 VAL 21 HG13 0.05 0.03 0.21 -0.04 0.97 1.22 2ic3A1 VAL 21 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2ic3A1 LYS 22 H 0.03 0.01 0.28 -0.55 8.42 8.19 2ic3A1 LYS 22 HA 0.06 0.12 0.29 -0.75 4.32 4.04 2ic3A1 LYS 22 HB2 0.02 0.05 0.17 -0.04 1.87 2.06 2ic3A1 LYS 22 HB3 0.04 -0.04 -0.04 -0.04 1.79 1.71 2ic3A1 LYS 22 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 2ic3A1 LYS 22 HG3 0.05 -0.34 0.15 -0.04 1.46 1.29 2ic3A1 LYS 22 HD2 0.02 0.08 0.01 -0.04 1.69 1.76 2ic3A1 LYS 22 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2ic3A1 LYS 22 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2ic3A1 LYS 22 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2ic3A1 GLN 23 H 0.09 0.12 0.08 -0.55 8.47 8.21 2ic3A1 GLN 23 HA 0.23 0.08 0.50 -0.75 4.36 4.42 2ic3A1 GLN 23 HB2 0.12 -0.00 -0.11 -0.04 2.15 2.11 2ic3A1 GLN 23 HB3 0.11 0.04 -0.01 -0.04 2.02 2.13 2ic3A1 GLN 23 HG2 0.08 -0.03 0.14 -0.04 2.40 2.54 2ic3A1 GLN 23 HG3 0.05 0.01 -0.01 -0.04 2.39 2.40 2ic3A1 GLN 23 HE21 0.01 0.07 -0.05 -0.04 6.97 6.96 2ic3A1 GLN 23 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 2ic3A1 TRP 24 H 0.49 0.22 0.16 -0.55 7.97 8.29 2ic3A1 TRP 24 HA 0.06 0.08 0.60 -0.75 4.62 4.61 2ic3A1 TRP 24 HB2 0.17 0.03 0.08 -0.04 3.23 3.47 2ic3A1 TRP 24 HB3 0.38 -0.02 0.22 -0.04 3.23 3.76 2ic3A1 TRP 24 HD1 0.03 0.08 0.02 -0.04 7.22 7.31 2ic3A1 TRP 24 HE1 0.02 -0.04 -0.00 -0.04 10.20 10.14 2ic3A1 TRP 24 HE3 0.32 0.03 0.02 -0.04 7.59 7.92 2ic3A1 TRP 24 HZ2 0.04 -0.03 0.00 -0.04 7.44 7.41 2ic3A1 TRP 24 HZ3 0.15 -0.02 0.00 -0.04 7.13 7.22 2ic3A1 TRP 24 HH2 0.07 -0.04 0.00 -0.04 7.19 7.18 2ic3A1 PRO 25 HA -0.05 0.08 0.50 -0.51 4.44 4.46 2ic3A1 PRO 25 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2ic3A1 PRO 25 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 2ic3A1 PRO 25 HG2 0.10 -0.05 -0.01 -0.04 2.03 2.03 2ic3A1 PRO 25 HG3 0.09 0.04 0.03 -0.04 2.03 2.14 2ic3A1 PRO 25 HD2 0.37 -0.00 0.23 -0.04 3.68 4.24 2ic3A1 PRO 25 HD3 0.18 0.54 0.24 -0.04 3.65 4.58 2ic3A1 LEU 26 H -0.10 0.44 0.31 -0.55 8.37 8.48 2ic3A1 LEU 26 HA -0.14 0.07 0.67 -0.75 4.35 4.20 2ic3A1 LEU 26 HB2 -0.21 0.02 0.05 -0.04 1.64 1.45 2ic3A1 LEU 26 HB3 -0.17 -0.13 0.13 -0.04 1.64 1.42 2ic3A1 LEU 26 HG -0.54 0.12 -0.32 -0.04 1.64 0.86 2ic3A1 LEU 26 HD13 -0.42 -0.02 0.01 -0.04 0.93 0.45 2ic3A1 LEU 26 HD23 -0.39 0.07 0.14 -0.04 0.89 0.67 2ic3A1 THR 27 H -0.07 0.07 0.14 -0.55 8.28 7.87 2ic3A1 THR 27 HA -0.03 0.16 0.30 -0.75 4.39 4.07 2ic3A1 THR 27 HB -0.03 -0.11 0.22 -0.04 4.32 4.37 2ic3A1 THR 27 HG23 -0.03 0.03 0.10 -0.04 1.22 1.28 2ic3A1 GLU 28 H -0.03 0.13 0.15 -0.55 8.60 8.30 2ic3A1 GLU 28 HA -0.03 0.27 0.60 -0.75 4.29 4.37 2ic3A1 GLU 28 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 2ic3A1 GLU 28 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 2ic3A1 GLU 28 HG2 -0.02 -0.11 0.09 -0.04 2.34 2.26 2ic3A1 GLU 28 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 2ic3A1 GLU 29 H -0.03 0.05 -0.45 -0.55 8.60 7.63 2ic3A1 GLU 29 HA -0.04 0.13 0.41 -0.75 4.29 4.04 2ic3A1 GLU 29 HB2 0.01 0.06 0.11 -0.04 2.09 2.24 2ic3A1 GLU 29 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 2ic3A1 GLU 29 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.23 2ic3A1 GLU 29 HG3 -0.00 -0.20 0.11 -0.04 2.34 2.21 2ic3A1 LYS 30 H 0.03 0.18 0.08 -0.55 8.42 8.15 2ic3A1 LYS 30 HA -0.01 0.03 0.38 -0.75 4.32 3.97 2ic3A1 LYS 30 HB2 0.07 0.09 0.04 -0.04 1.87 2.02 2ic3A1 LYS 30 HB3 0.21 -0.02 0.11 -0.04 1.79 2.05 2ic3A1 LYS 30 HG2 0.54 -0.00 0.06 -0.04 1.46 2.02 2ic3A1 LYS 30 HG3 0.16 -0.07 0.11 -0.04 1.46 1.63 2ic3A1 LYS 30 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 2ic3A1 LYS 30 HD3 0.12 0.10 0.03 -0.04 1.68 1.90 2ic3A1 LYS 30 HE2 0.12 -0.08 0.04 -0.04 2.99 3.03 2ic3A1 LYS 30 HE3 0.11 -0.03 0.05 -0.04 2.99 3.07 2ic3A1 ILE 31 H -0.01 0.08 -1.14 -0.55 8.25 6.62 2ic3A1 ILE 31 HA 0.02 0.03 0.35 -0.75 4.18 3.82 2ic3A1 ILE 31 HB -0.02 0.15 -0.04 -0.04 1.89 1.94 2ic3A1 ILE 31 HG12 -0.02 -0.11 -0.03 -0.04 1.49 1.28 2ic3A1 ILE 31 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 2ic3A1 ILE 31 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 2ic3A1 ILE 31 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.88 2ic3A1 LYS 32 H -0.05 0.55 -0.06 -0.55 8.42 8.31 2ic3A1 LYS 32 HA -0.03 0.10 0.51 -0.75 4.32 4.14 2ic3A1 LYS 32 HB2 -0.07 0.07 0.13 -0.04 1.87 1.96 2ic3A1 LYS 32 HB3 -0.12 -0.02 0.15 -0.04 1.79 1.75 2ic3A1 LYS 32 HG2 -0.10 -0.02 -0.19 -0.04 1.46 1.11 2ic3A1 LYS 32 HG3 -0.06 0.01 -0.00 -0.04 1.46 1.37 2ic3A1 LYS 32 HD2 -0.07 0.01 0.01 -0.04 1.69 1.60 2ic3A1 LYS 32 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.50 2ic3A1 LYS 32 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2ic3A1 LYS 32 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2ic3A1 ALA 33 H -0.13 0.10 -0.14 -0.55 8.40 7.68 2ic3A1 ALA 33 HA -0.18 0.03 0.31 -0.75 4.34 3.74 2ic3A1 ALA 33 HB3 -0.20 0.08 0.14 -0.04 1.41 1.39 2ic3A1 LEU 34 H 0.06 0.66 -0.07 -0.55 8.37 8.47 2ic3A1 LEU 34 HA 0.13 0.01 0.41 -0.75 4.35 4.14 2ic3A1 LEU 34 HB2 0.10 0.07 0.07 -0.04 1.64 1.84 2ic3A1 LEU 34 HB3 0.16 -0.00 -0.07 -0.04 1.64 1.68 2ic3A1 LEU 34 HG 0.13 0.05 -0.01 -0.04 1.64 1.77 2ic3A1 LEU 34 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 2ic3A1 LEU 34 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.87 2ic3A1 VAL 35 H 0.05 0.47 -0.24 -0.55 8.24 7.97 2ic3A1 VAL 35 HA 0.11 -0.03 0.23 -0.75 4.13 3.69 2ic3A1 VAL 35 HB 0.01 0.11 0.30 -0.04 2.12 2.49 2ic3A1 VAL 35 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 2ic3A1 VAL 35 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2ic3A1 GLU 36 H 0.02 0.54 -0.54 -0.55 8.60 8.08 2ic3A1 GLU 36 HA 0.01 0.01 0.40 -0.75 4.29 3.96 2ic3A1 GLU 36 HB2 -0.00 0.17 0.15 -0.04 2.09 2.37 2ic3A1 GLU 36 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.88 2ic3A1 GLU 36 HG2 -0.03 -0.06 -0.05 -0.04 2.34 2.15 2ic3A1 GLU 36 HG3 -0.05 0.39 -0.18 -0.04 2.34 2.46 2ic3A1 ILE 37 H 0.06 0.42 0.05 -0.55 8.25 8.23 2ic3A1 ILE 37 HA 0.03 0.01 0.44 -0.75 4.18 3.91 2ic3A1 ILE 37 HB 0.10 0.01 0.19 -0.04 1.89 2.14 2ic3A1 ILE 37 HG12 0.09 -0.07 0.07 -0.04 1.49 1.54 2ic3A1 ILE 37 HG13 0.09 0.36 0.24 -0.04 1.21 1.86 2ic3A1 ILE 37 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 2ic3A1 ILE 37 HD13 0.16 -0.04 -0.04 -0.04 0.88 0.92 2ic3A1 CYS 38 H 0.11 0.70 0.00 -0.55 8.50 8.77 2ic3A1 CYS 38 HA 0.01 0.03 0.30 -0.75 4.58 4.17 2ic3A1 CYS 38 HB2 0.23 -0.00 0.01 -0.04 2.97 3.18 2ic3A1 CYS 38 HB3 0.27 -0.03 -0.03 -0.04 2.97 3.14 2ic3A1 THR 39 H 0.03 0.22 -1.03 -0.55 8.28 6.95 2ic3A1 THR 39 HA -0.03 0.14 0.85 -0.75 4.39 4.59 2ic3A1 THR 39 HB 0.02 0.14 0.11 -0.04 4.32 4.55 2ic3A1 THR 39 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 2ic3A1 GLU 40 H -0.01 0.41 0.15 -0.55 8.60 8.60 2ic3A1 GLU 40 HA -0.02 0.03 0.44 -0.75 4.29 3.98 2ic3A1 GLU 40 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 2ic3A1 GLU 40 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.97 2ic3A1 GLU 40 HG2 0.00 0.51 0.13 -0.04 2.34 2.94 2ic3A1 GLU 40 HG3 0.00 -0.11 0.01 -0.04 2.34 2.20 2ic3A1 MET 41 H -0.07 0.23 -0.38 -0.55 8.47 7.70 2ic3A1 MET 41 HA -0.13 0.10 0.53 -0.75 4.52 4.27 2ic3A1 MET 41 HB2 -0.13 -0.04 -0.07 -0.04 2.15 1.88 2ic3A1 MET 41 HB3 -0.20 -0.01 -0.22 -0.04 2.03 1.56 2ic3A1 MET 41 HG2 -0.31 -0.01 -0.08 -0.04 2.63 2.19 2ic3A1 MET 41 HG3 -0.12 0.11 -0.08 -0.04 2.56 2.43 2ic3A1 MET 41 HE3 -0.02 -0.02 -0.09 -0.04 2.10 1.93 2ic3A1 GLU 42 H -0.17 0.21 -0.47 -0.55 8.60 7.63 2ic3A1 GLU 42 HA -0.22 0.01 0.04 -0.75 4.29 3.36 2ic3A1 GLU 42 HB2 -0.40 0.22 0.14 -0.04 2.09 2.01 2ic3A1 GLU 42 HB3 -0.12 0.09 0.03 -0.04 1.99 1.95 2ic3A1 GLU 42 HG2 -0.08 0.06 -0.19 -0.04 2.34 2.09 2ic3A1 GLU 42 HG3 -0.23 -0.08 -0.05 -0.04 2.34 1.94 2ic3A1 LYS 43 H -0.07 0.08 -1.26 -0.55 8.42 6.61 2ic3A1 LYS 43 HA -0.04 -0.02 0.25 -0.75 4.32 3.76 2ic3A1 LYS 43 HB2 -0.05 -0.22 0.14 -0.04 1.87 1.70 2ic3A1 LYS 43 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2ic3A1 LYS 43 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.36 2ic3A1 LYS 43 HG3 -0.06 0.24 -0.03 -0.04 1.46 1.57 2ic3A1 LYS 43 HD2 -0.05 -0.07 0.09 -0.04 1.69 1.63 2ic3A1 LYS 43 HD3 -0.03 -0.08 0.05 -0.04 1.68 1.58 2ic3A1 LYS 43 HE2 -0.03 -0.08 0.07 -0.04 2.99 2.91 2ic3A1 LYS 43 HE3 -0.05 0.22 0.13 -0.04 2.99 3.26 2ic3A1 GLU 44 H -0.04 -0.21 0.03 -0.55 8.60 7.83 2ic3A1 GLU 44 HA -0.02 0.10 0.75 -0.75 4.29 4.36 2ic3A1 GLU 44 HB2 -0.01 0.00 -0.21 -0.04 2.09 1.83 2ic3A1 GLU 44 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 2ic3A1 GLU 44 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2ic3A1 GLU 44 HG3 -0.01 -0.00 0.11 -0.04 2.34 2.39 2ic3A1 GLY 45 H -0.03 -0.12 0.14 -0.55 8.43 7.88 2ic3A1 GLY 45 HA2 0.01 0.25 0.83 -0.51 4.01 4.59 2ic3A1 GLY 45 HA3 0.01 0.03 0.33 -0.51 4.01 3.86 2ic3A1 LYS 46 H -0.03 0.08 0.10 -0.55 8.42 8.02 2ic3A1 LYS 46 HA 0.09 0.15 0.23 -0.75 4.32 4.04 2ic3A1 LYS 46 HB2 -0.16 0.02 0.03 -0.04 1.87 1.71 2ic3A1 LYS 46 HB3 -0.26 -0.09 -0.09 -0.04 1.79 1.31 2ic3A1 LYS 46 HG2 -0.12 0.06 0.11 -0.04 1.46 1.47 2ic3A1 LYS 46 HG3 -0.02 0.08 0.13 -0.04 1.46 1.61 2ic3A1 LYS 46 HD2 -0.20 -0.01 0.02 -0.04 1.69 1.46 2ic3A1 LYS 46 HD3 -0.59 -0.10 -0.03 -0.04 1.68 0.92 2ic3A1 LYS 46 HE2 -0.07 -0.10 -0.09 -0.04 2.99 2.70 2ic3A1 LYS 46 HE3 0.04 0.03 -0.23 -0.04 2.99 2.80 2ic3A1 ILE 47 H -0.07 0.13 -0.68 -0.55 8.25 7.08 2ic3A1 ILE 47 HA 0.02 -0.07 0.61 -0.75 4.18 3.99 2ic3A1 ILE 47 HB -0.14 0.14 0.11 -0.04 1.89 1.96 2ic3A1 ILE 47 HG12 -0.20 -0.15 -0.42 -0.04 1.49 0.68 2ic3A1 ILE 47 HG13 -0.37 0.04 -0.37 -0.04 1.21 0.47 2ic3A1 ILE 47 HG23 -0.20 -0.08 -0.29 -0.04 0.93 0.32 2ic3A1 ILE 47 HD13 -0.34 0.06 -0.08 -0.04 0.88 0.48 2ic3A1 SER 48 H -0.08 0.69 0.29 -0.55 8.46 8.81 2ic3A1 SER 48 HA -0.10 0.11 0.43 -0.75 4.49 4.17 2ic3A1 SER 48 HB2 0.01 -0.03 -0.26 -0.04 3.95 3.62 2ic3A1 SER 48 HB3 0.01 -0.04 -0.12 -0.04 3.93 3.73 2ic3A1 LYS 49 H 0.03 0.19 0.12 -0.55 8.42 8.20 2ic3A1 LYS 49 HA 0.30 0.23 0.55 -0.75 4.32 4.64 2ic3A1 LYS 49 HB2 0.06 0.01 0.02 -0.04 1.87 1.92 2ic3A1 LYS 49 HB3 0.15 0.01 0.13 -0.04 1.79 2.04 2ic3A1 LYS 49 HG2 0.03 0.06 0.14 -0.04 1.46 1.65 2ic3A1 LYS 49 HG3 0.03 -0.04 0.17 -0.04 1.46 1.58 2ic3A1 LYS 49 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2ic3A1 LYS 49 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2ic3A1 LYS 49 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 2ic3A1 LYS 49 HE3 0.02 0.04 -0.07 -0.04 2.99 2.93 2ic3A1 ILE 50 H 0.05 0.34 0.06 -0.55 8.25 8.14 2ic3A1 ILE 50 HA 0.02 -0.00 0.41 -0.75 4.18 3.85 2ic3A1 ILE 50 HB -0.02 0.07 -0.03 -0.04 1.89 1.87 2ic3A1 ILE 50 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 2ic3A1 ILE 50 HG13 -0.02 0.04 -0.44 -0.04 1.21 0.75 2ic3A1 ILE 50 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2ic3A1 ILE 50 HD13 -0.03 0.05 -0.45 -0.04 0.88 0.41 2ic3A1 GLY 51 H 0.01 0.05 0.13 -0.55 8.43 8.07 2ic3A1 GLY 51 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 2ic3A1 GLY 51 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 2ic3A1 PRO 52 HA -0.02 0.18 0.55 -0.51 4.44 4.63 2ic3A1 PRO 52 HB2 -0.02 0.05 0.00 -0.04 2.28 2.28 2ic3A1 PRO 52 HB3 -0.02 0.02 0.10 -0.04 2.02 2.09 2ic3A1 PRO 52 HG2 -0.01 -0.04 0.14 -0.04 2.03 2.08 2ic3A1 PRO 52 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2ic3A1 PRO 52 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 2ic3A1 PRO 52 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2ic3A1 GLU 53 H -0.01 0.06 -0.04 -0.55 8.60 8.06 2ic3A1 GLU 53 HA -0.02 0.05 0.21 -0.75 4.29 3.78 2ic3A1 GLU 53 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 2ic3A1 GLU 53 HB3 0.01 -0.00 -0.09 -0.04 1.99 1.87 2ic3A1 GLU 53 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 2ic3A1 GLU 53 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 2ic3A1 ASN 54 H -0.01 0.17 -0.84 -0.55 8.53 7.30 2ic3A1 ASN 54 HA 0.02 0.02 0.33 -0.75 4.76 4.37 2ic3A1 ASN 54 HB2 0.01 -0.07 -0.10 -0.04 2.88 2.68 2ic3A1 ASN 54 HB3 -0.00 0.08 0.00 -0.04 2.79 2.83 2ic3A1 ASN 54 HD21 0.09 -0.06 -0.12 -0.04 7.03 6.90 2ic3A1 ASN 54 HD22 0.05 -0.07 -0.09 -0.04 7.74 7.59 2ic3A1 PRO 55 HA -0.15 0.13 0.63 -0.51 4.44 4.53 2ic3A1 PRO 55 HB2 -0.85 -0.01 0.01 -0.04 2.28 1.40 2ic3A1 PRO 55 HB3 -0.31 -0.04 0.08 -0.04 2.02 1.71 2ic3A1 PRO 55 HG2 -0.15 -0.07 0.09 -0.04 2.03 1.87 2ic3A1 PRO 55 HG3 -0.11 0.10 0.06 -0.04 2.03 2.04 2ic3A1 PRO 55 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2ic3A1 PRO 55 HD3 -0.02 0.28 0.38 -0.04 3.65 4.25 2ic3A1 TYR 56 H 0.06 0.03 -0.03 -0.55 8.29 7.81 2ic3A1 TYR 56 HA -0.01 0.21 0.72 -0.75 4.56 4.73 2ic3A1 TYR 56 HB2 -0.02 -0.11 0.01 -0.04 3.06 2.91 2ic3A1 TYR 56 HB3 0.02 0.19 0.14 -0.04 2.98 3.29 2ic3A1 TYR 56 HD2 -0.10 0.06 -0.12 -0.04 7.15 6.95 2ic3A1 TYR 56 HE2 -0.23 -0.02 0.01 -0.04 6.85 6.57 2ic3A1 ASN 57 H 0.18 0.43 0.09 -0.55 8.53 8.68 2ic3A1 ASN 57 HA 0.14 0.33 0.31 -0.75 4.76 4.80 2ic3A1 ASN 57 HB2 0.06 0.12 -0.42 -0.04 2.88 2.61 2ic3A1 ASN 57 HB3 0.08 0.06 -0.20 -0.04 2.79 2.69 2ic3A1 ASN 57 HD21 0.14 -0.15 -0.11 -0.04 7.03 6.87 2ic3A1 ASN 57 HD22 0.11 0.31 -0.22 -0.04 7.74 7.90 2ic3A1 THR 58 H 0.16 0.76 0.14 -0.55 8.28 8.79 2ic3A1 THR 58 HA 0.05 0.09 0.89 -0.75 4.39 4.66 2ic3A1 THR 58 HB -0.04 0.00 0.17 -0.04 4.32 4.41 2ic3A1 THR 58 HG23 0.00 0.08 0.20 -0.04 1.22 1.46 2ic3A1 PRO 59 HA 0.14 -0.09 0.45 -0.51 4.44 4.43 2ic3A1 PRO 59 HB2 -0.37 0.00 -0.05 -0.04 2.28 1.82 2ic3A1 PRO 59 HB3 0.16 0.07 0.06 -0.04 2.02 2.27 2ic3A1 PRO 59 HG2 -0.25 -0.05 0.12 -0.04 2.03 1.81 2ic3A1 PRO 59 HG3 -0.07 0.03 0.07 -0.04 2.03 2.02 2ic3A1 PRO 59 HD2 -0.01 0.02 0.29 -0.04 3.68 3.93 2ic3A1 PRO 59 HD3 0.05 0.46 0.01 -0.04 3.65 4.14 2ic3A1 VAL 60 H 0.23 0.14 0.20 -0.55 8.24 8.27 2ic3A1 VAL 60 HA -0.01 0.05 0.68 -0.75 4.13 4.10 2ic3A1 VAL 60 HB 0.09 -0.06 -0.14 -0.04 2.12 1.97 2ic3A1 VAL 60 HG13 -0.23 0.01 -0.04 -0.04 0.97 0.67 2ic3A1 VAL 60 HG23 0.37 -0.01 -0.03 -0.04 0.95 1.24 2ic3A1 PHE 61 H 0.16 0.57 0.17 -0.55 8.34 8.69 2ic3A1 PHE 61 HA 0.01 0.10 0.83 -0.75 4.62 4.80 2ic3A1 PHE 61 HB2 -0.01 0.07 0.11 -0.04 3.15 3.29 2ic3A1 PHE 61 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.93 2ic3A1 PHE 61 HD2 -0.02 0.17 -0.51 -0.04 7.28 6.89 2ic3A1 PHE 61 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 2ic3A1 PHE 61 HZ 0.30 -0.04 0.06 -0.04 7.32 7.60 2ic3A1 ALA 62 H 0.09 0.13 0.04 -0.55 8.40 8.12 2ic3A1 ALA 62 HA 0.10 0.09 0.53 -0.75 4.34 4.31 2ic3A1 ALA 62 HB3 0.16 -0.02 0.04 -0.04 1.41 1.55 2ic3A1 ILE 63 H 0.01 0.47 0.19 -0.55 8.25 8.38 2ic3A1 ILE 63 HA -0.07 0.11 0.90 -0.75 4.18 4.36 2ic3A1 ILE 63 HB -0.06 -0.08 0.10 -0.04 1.89 1.81 2ic3A1 ILE 63 HG12 0.01 0.13 0.11 -0.04 1.49 1.69 2ic3A1 ILE 63 HG13 -0.04 -0.06 0.24 -0.04 1.21 1.31 2ic3A1 ILE 63 HG23 0.02 0.06 -0.14 -0.04 0.93 0.83 2ic3A1 ILE 63 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.83 2ic3A1 LYS 64 H -0.36 0.20 0.06 -0.55 8.42 7.77 2ic3A1 LYS 64 HA -0.38 -0.25 0.80 -0.75 4.32 3.73 2ic3A1 LYS 65 H -0.28 0.02 -0.10 -0.55 8.42 7.50 2ic3A1 LYS 65 HA -0.25 0.12 0.28 -0.75 4.32 3.71 2ic3A1 LYS 65 HB2 -0.11 0.03 0.08 -0.04 1.87 1.84 2ic3A1 LYS 65 HB3 -0.15 -0.04 0.11 -0.04 1.79 1.67 2ic3A1 LYS 65 HG2 -0.10 -0.07 -0.02 -0.04 1.46 1.23 2ic3A1 LYS 65 HG3 -0.09 0.08 -0.23 -0.04 1.46 1.17 2ic3A1 LYS 65 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 2ic3A1 LYS 65 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.56 2ic3A1 LYS 65 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2ic3A1 LYS 65 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 2ic3A1 LYS 66 H -0.15 0.10 -0.68 -0.55 8.42 7.14 2ic3A1 LYS 66 HA -0.08 0.08 0.57 -0.75 4.32 4.15 2ic3A1 LYS 66 HB2 -0.06 -0.04 0.03 -0.04 1.87 1.76 2ic3A1 LYS 66 HB3 -0.08 0.09 0.06 -0.04 1.79 1.83 2ic3A1 LYS 66 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.40 2ic3A1 LYS 66 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2ic3A1 LYS 66 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 2ic3A1 LYS 66 HD3 -0.05 0.01 -0.25 -0.04 1.68 1.35 2ic3A1 LYS 66 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2ic3A1 LYS 66 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2ic3A1 ASP 67 H -0.18 0.52 0.07 -0.55 8.40 8.26 2ic3A1 ASP 67 HA -0.06 0.06 0.91 -0.75 4.63 4.78 2ic3A1 ASP 67 HB2 -0.09 -0.16 0.11 -0.04 2.71 2.53 2ic3A1 ASP 67 HB3 -0.05 0.10 -0.09 -0.04 2.70 2.62 2ic3A1 SER 68 H -0.04 0.06 0.12 -0.55 8.46 8.05 2ic3A1 SER 68 HA -0.07 0.17 0.39 -0.75 4.49 4.22 2ic3A1 SER 68 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 2ic3A1 SER 68 HB3 -0.02 0.08 0.13 -0.04 3.93 4.08 2ic3A1 THR 69 H 0.04 0.12 0.12 -0.55 8.28 8.01 2ic3A1 THR 69 HA 0.16 0.06 0.36 -0.75 4.39 4.21 2ic3A1 THR 69 HB 0.07 -0.00 0.00 -0.04 4.32 4.34 2ic3A1 THR 69 HG23 0.08 0.01 0.04 -0.04 1.22 1.31 2ic3A1 LYS 70 H 0.07 -0.11 -1.09 -0.55 8.42 6.74 2ic3A1 LYS 70 HA 0.27 0.17 0.86 -0.75 4.32 4.87 2ic3A1 LYS 70 HB2 0.05 -0.09 -0.12 -0.04 1.87 1.68 2ic3A1 LYS 70 HB3 0.10 0.04 -0.22 -0.04 1.79 1.67 2ic3A1 LYS 70 HG2 0.09 -0.06 -0.35 -0.04 1.46 1.09 2ic3A1 LYS 70 HG3 0.06 0.01 -0.11 -0.04 1.46 1.37 2ic3A1 LYS 70 HD2 0.12 0.04 -0.03 -0.04 1.69 1.78 2ic3A1 LYS 70 HD3 0.07 0.02 -0.08 -0.04 1.68 1.64 2ic3A1 LYS 70 HE2 0.06 0.01 -0.07 -0.04 2.99 2.96 2ic3A1 LYS 70 HE3 0.08 -0.03 -0.14 -0.04 2.99 2.86 2ic3A1 TRP 71 H 0.43 0.18 0.06 -0.55 7.97 8.10 2ic3A1 TRP 71 HA 0.01 0.09 0.77 -0.75 4.62 4.74 2ic3A1 TRP 71 HB2 0.01 0.03 0.13 -0.04 3.23 3.36 2ic3A1 TRP 71 HB3 0.02 -0.01 -0.05 -0.04 3.23 3.16 2ic3A1 TRP 71 HD1 0.00 -0.02 -0.03 -0.04 7.22 7.14 2ic3A1 TRP 71 HE1 -0.01 -0.05 0.01 -0.04 10.20 10.10 2ic3A1 TRP 71 HE3 0.01 -0.07 -0.40 -0.04 7.59 7.08 2ic3A1 TRP 71 HZ2 -0.01 -0.05 -0.03 -0.04 7.44 7.31 2ic3A1 TRP 71 HZ3 0.00 0.07 -0.14 -0.04 7.13 7.03 2ic3A1 TRP 71 HH2 -0.00 -0.02 -0.06 -0.04 7.19 7.07 2ic3A1 ARG 72 H -0.13 0.18 0.09 -0.55 8.46 8.05 2ic3A1 ARG 72 HA 0.06 0.06 0.39 -0.75 4.34 4.10 2ic3A1 LYS 73 H 0.08 0.19 0.11 -0.55 8.42 8.24 2ic3A1 LYS 73 HA 0.09 0.07 0.75 -0.75 4.32 4.48 2ic3A1 LYS 73 HB2 0.11 0.01 -0.01 -0.04 1.87 1.95 2ic3A1 LYS 73 HB3 0.13 0.01 0.14 -0.04 1.79 2.03 2ic3A1 LYS 73 HG2 0.09 -0.01 -0.25 -0.04 1.46 1.26 2ic3A1 LYS 73 HG3 0.06 -0.02 -0.21 -0.04 1.46 1.25 2ic3A1 LYS 73 HD2 0.10 -0.03 -0.10 -0.04 1.69 1.62 2ic3A1 LYS 73 HD3 0.12 0.01 -0.09 -0.04 1.68 1.68 2ic3A1 LYS 73 HE2 -0.16 -0.02 -0.14 -0.04 2.99 2.64 2ic3A1 LYS 73 HE3 -0.30 0.02 -0.12 -0.04 2.99 2.54 2ic3A1 LEU 74 H 0.06 0.26 0.03 -0.55 8.37 8.18 2ic3A1 LEU 74 HA 0.02 0.16 0.99 -0.75 4.35 4.76 2ic3A1 LEU 74 HB2 0.01 -0.07 -0.09 -0.04 1.64 1.45 2ic3A1 LEU 74 HB3 0.03 0.09 0.21 -0.04 1.64 1.92 2ic3A1 LEU 74 HG -0.01 0.26 -0.12 -0.04 1.64 1.73 2ic3A1 LEU 74 HD13 0.00 -0.02 0.04 -0.04 0.93 0.90 2ic3A1 LEU 74 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 2ic3A1 VAL 75 H -0.04 0.15 0.05 -0.55 8.24 7.86 2ic3A1 VAL 75 HA -0.14 0.08 0.71 -0.75 4.13 4.02 2ic3A1 VAL 75 HB -0.55 0.01 -0.06 -0.04 2.12 1.48 2ic3A1 VAL 75 HG13 -0.55 -0.08 -0.14 -0.04 0.97 0.16 2ic3A1 VAL 75 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.73 2ic3A1 ASP 76 H -0.40 0.43 -0.00 -0.55 8.40 7.88 2ic3A1 ASP 76 HA -0.08 0.10 0.69 -0.75 4.63 4.58 2ic3A1 ASP 76 HB2 -0.15 0.11 -0.05 -0.04 2.71 2.57 2ic3A1 ASP 76 HB3 -0.22 0.10 0.14 -0.04 2.70 2.68 2ic3A1 PHE 77 H 0.20 0.25 0.03 -0.55 8.34 8.27 2ic3A1 PHE 77 HA 0.09 0.28 0.81 -0.75 4.62 5.04 2ic3A1 PHE 77 HB2 0.14 0.15 -0.07 -0.04 3.15 3.32 2ic3A1 PHE 77 HB3 0.23 -0.16 0.17 -0.04 3.06 3.26 2ic3A1 PHE 77 HD2 0.07 -0.00 -0.11 -0.04 7.28 7.20 2ic3A1 PHE 77 HE2 -0.07 0.27 0.00 -0.04 7.38 7.54 2ic3A1 PHE 77 HZ -0.41 -0.01 -0.04 -0.04 7.32 6.81 2ic3A1 ARG 78 H 0.08 0.13 -0.24 -0.55 8.46 7.88 2ic3A1 ARG 78 HA 0.10 0.07 0.30 -0.75 4.34 4.06 2ic3A1 ARG 78 HB2 0.05 0.04 0.03 -0.04 1.90 1.97 2ic3A1 ARG 78 HB3 0.04 0.01 0.08 -0.04 1.80 1.89 2ic3A1 ARG 78 HG2 0.05 0.05 -0.15 -0.04 1.67 1.57 2ic3A1 ARG 78 HG3 0.02 0.05 -0.02 -0.04 1.67 1.67 2ic3A1 ARG 78 HD2 -0.02 0.02 -0.19 -0.04 3.22 2.99 2ic3A1 ARG 78 HD3 0.05 -0.42 -0.23 -0.04 3.22 2.58 2ic3A1 GLU 79 H 0.10 0.14 -0.31 -0.55 8.60 7.98 2ic3A1 GLU 79 HA 0.10 0.18 0.84 -0.75 4.29 4.66 2ic3A1 GLU 79 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 2ic3A1 GLU 79 HB3 0.10 0.05 0.09 -0.04 1.99 2.19 2ic3A1 GLU 79 HG2 0.08 -0.07 0.13 -0.04 2.34 2.44 2ic3A1 GLU 79 HG3 0.11 0.03 0.23 -0.04 2.34 2.67 2ic3A1 LEU 80 H 0.23 0.95 0.11 -0.55 8.37 9.11 2ic3A1 LEU 80 HA 0.23 0.24 1.02 -0.75 4.35 5.09 2ic3A1 LEU 80 HB2 0.29 0.11 0.12 -0.04 1.64 2.12 2ic3A1 LEU 80 HB3 0.45 -0.05 0.26 -0.04 1.64 2.26 2ic3A1 LEU 80 HG 0.46 -0.09 -0.42 -0.04 1.64 1.56 2ic3A1 LEU 80 HD13 0.17 0.05 0.03 -0.04 0.93 1.14 2ic3A1 LEU 80 HD23 0.10 0.02 -0.04 -0.04 0.89 0.93 2ic3A1 ASN 81 H 0.31 0.41 0.14 -0.55 8.53 8.85 2ic3A1 ASN 81 HA 0.24 0.02 0.42 -0.75 4.76 4.68 2ic3A1 ASN 81 HB2 -0.04 0.04 0.12 -0.04 2.88 2.96 2ic3A1 ASN 81 HB3 0.13 -0.14 0.10 -0.04 2.79 2.85 2ic3A1 ASN 81 HD21 0.12 -0.06 -0.19 -0.04 7.03 6.86 2ic3A1 ASN 81 HD22 0.10 0.14 -0.09 -0.04 7.74 7.85 2ic3A1 LYS 82 H 0.15 -0.06 -1.10 -0.55 8.42 6.86 2ic3A1 LYS 82 HA 0.05 0.09 0.60 -0.75 4.32 4.31 2ic3A1 LYS 82 HB2 0.09 0.15 0.13 -0.04 1.87 2.20 2ic3A1 LYS 82 HB3 0.09 0.04 -0.01 -0.04 1.79 1.87 2ic3A1 LYS 82 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 2ic3A1 LYS 82 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 2ic3A1 LYS 82 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 2ic3A1 LYS 82 HD3 0.05 0.08 0.06 -0.04 1.68 1.83 2ic3A1 LYS 82 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 2ic3A1 LYS 82 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 2ic3A1 ARG 83 H 0.15 0.11 -0.20 -0.55 8.46 7.96 2ic3A1 ARG 83 HA 0.09 0.02 0.35 -0.75 4.34 4.05 2ic3A1 ARG 83 HB2 0.20 -0.07 -0.10 -0.04 1.90 1.88 2ic3A1 ARG 83 HB3 0.15 -0.03 -0.00 -0.04 1.80 1.88 2ic3A1 ARG 83 HG2 0.17 -0.12 0.18 -0.04 1.67 1.86 2ic3A1 ARG 83 HG3 0.19 -0.13 0.18 -0.04 1.67 1.88 2ic3A1 ARG 83 HD2 0.11 -0.12 0.03 -0.04 3.22 3.20 2ic3A1 ARG 83 HD3 0.12 -0.08 0.10 -0.04 3.22 3.32 2ic3A1 THR 84 H 0.16 0.04 -0.43 -0.55 8.28 7.50 2ic3A1 THR 84 HA 0.14 0.02 0.66 -0.75 4.39 4.46 2ic3A1 THR 84 HB 0.19 -0.04 0.06 -0.04 4.32 4.49 2ic3A1 THR 84 HG23 0.98 0.02 -0.13 -0.04 1.22 2.04 2ic3A1 GLN 85 H -0.13 0.29 0.38 -0.55 8.47 8.46 2ic3A1 GLN 85 HA -0.15 -0.00 0.33 -0.75 4.36 3.78 2ic3A1 GLN 85 HB2 -0.25 -0.09 0.13 -0.04 2.15 1.89 2ic3A1 GLN 85 HB3 -0.19 0.04 -0.10 -0.04 2.02 1.73 2ic3A1 GLN 85 HG2 -0.49 0.03 0.11 -0.04 2.40 2.01 2ic3A1 GLN 85 HG3 -1.14 0.00 -0.43 -0.04 2.39 0.78 2ic3A1 GLN 85 HE21 -0.12 -0.09 0.05 -0.04 6.97 6.77 2ic3A1 GLN 85 HE22 -0.75 0.58 0.05 -0.04 7.69 7.53 2ic3A1 ASP 86 H -0.32 0.15 0.17 -0.55 8.40 7.85 2ic3A1 ASP 86 HA -0.37 0.19 0.83 -0.75 4.63 4.53 2ic3A1 ASP 86 HB2 -0.12 -0.04 -0.02 -0.04 2.71 2.50 2ic3A1 ASP 86 HB3 -0.10 0.02 0.09 -0.04 2.70 2.67 2ic3A1 PHE 87 H -0.03 0.20 0.12 -0.55 8.34 8.08 2ic3A1 PHE 87 HA 0.01 0.19 0.90 -0.75 4.62 4.96 2ic3A1 PHE 87 HB2 -0.12 0.07 0.00 -0.04 3.15 3.07 2ic3A1 PHE 87 HB3 -0.04 -0.04 0.12 -0.04 3.06 3.07 2ic3A1 PHE 87 HD2 -0.17 0.05 -0.05 -0.04 7.28 7.06 2ic3A1 PHE 87 HE2 -0.37 -0.05 -0.02 -0.04 7.38 6.90 2ic3A1 PHE 87 HZ -0.08 -0.00 -0.05 -0.04 7.32 7.14 2ic3A1 TRP 88 H 0.36 0.09 0.12 -0.55 7.97 7.99 2ic3A1 TRP 88 HA -0.00 0.03 0.40 -0.75 4.62 4.30 2ic3A1 TRP 88 HB2 0.01 0.00 0.12 -0.04 3.23 3.32 2ic3A1 TRP 88 HB3 0.00 0.02 0.06 -0.04 3.23 3.27 2ic3A1 TRP 88 HD1 -0.02 0.01 -0.01 -0.04 7.22 7.17 2ic3A1 TRP 88 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 2ic3A1 TRP 88 HE3 -0.01 0.07 0.09 -0.04 7.59 7.69 2ic3A1 TRP 88 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 2ic3A1 TRP 88 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.11 2ic3A1 TRP 88 HH2 -0.01 0.02 0.01 -0.04 7.19 7.16 2ic3A1 GLU 89 H -1.61 0.05 0.14 -0.55 8.60 6.64 2ic3A1 GLU 89 HA -0.33 0.11 0.40 -0.75 4.29 3.71 2ic3A1 GLU 89 HB2 -1.22 -0.02 0.02 -0.04 2.09 0.83 2ic3A1 GLU 89 HB3 -0.47 -0.00 -0.08 -0.04 1.99 1.39 2ic3A1 GLU 89 HG2 -0.31 0.05 0.02 -0.04 2.34 2.07 2ic3A1 GLU 89 HG3 -0.82 -0.03 0.09 -0.04 2.34 1.54 2ic3A1 VAL 90 H -0.23 0.19 -0.01 -0.55 8.24 7.64 2ic3A1 VAL 90 HA -0.18 0.15 0.66 -0.75 4.13 4.02 2ic3A1 VAL 90 HB -0.12 -0.01 0.15 -0.04 2.12 2.09 2ic3A1 VAL 90 HG13 -0.07 0.02 -0.03 -0.04 0.97 0.85 2ic3A1 VAL 90 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 2ic3A1 GLN 91 H -0.23 0.26 -0.24 -0.55 8.47 7.71 2ic3A1 GLN 91 HA -0.16 -0.07 0.22 -0.75 4.36 3.59 2ic3A1 GLN 91 HB2 -0.04 0.02 0.05 -0.04 2.15 2.13 2ic3A1 GLN 91 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 2ic3A1 GLN 91 HG2 -0.14 0.04 0.03 -0.04 2.40 2.28 2ic3A1 GLN 91 HG3 -0.04 0.06 0.00 -0.04 2.39 2.37 2ic3A1 GLN 91 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2ic3A1 GLN 91 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2ic3A1 LEU 92 H -0.07 0.12 -0.04 -0.55 8.37 7.83 2ic3A1 LEU 92 HA 0.04 0.23 0.97 -0.75 4.35 4.84 2ic3A1 LEU 92 HB2 -0.02 0.10 0.02 -0.04 1.64 1.70 2ic3A1 LEU 92 HB3 -0.03 -0.04 0.21 -0.04 1.64 1.74 2ic3A1 LEU 92 HG -0.01 -0.04 -0.03 -0.04 1.64 1.52 2ic3A1 LEU 92 HD13 0.08 0.01 0.05 -0.04 0.93 1.02 2ic3A1 LEU 92 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2ic3A1 GLY 93 H 0.01 0.30 -0.36 -0.55 8.43 7.83 2ic3A1 GLY 93 HA2 -0.02 0.15 0.69 -0.51 4.01 4.32 2ic3A1 GLY 93 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 2ic3A1 ILE 94 H -0.04 0.11 -0.15 -0.55 8.25 7.61 2ic3A1 ILE 94 HA 0.01 0.02 0.28 -0.75 4.18 3.74 2ic3A1 ILE 94 HB -0.04 -0.04 0.02 -0.04 1.89 1.79 2ic3A1 ILE 94 HG12 -0.33 -0.02 0.02 -0.04 1.49 1.12 2ic3A1 ILE 94 HG13 -0.10 -0.07 0.02 -0.04 1.21 1.03 2ic3A1 ILE 94 HG23 -0.16 0.08 -0.20 -0.04 0.93 0.60 2ic3A1 ILE 94 HD13 -0.10 0.01 0.01 -0.04 0.88 0.76 2ic3A1 PRO 95 HA -0.08 0.04 0.41 -0.51 4.44 4.30 2ic3A1 PRO 95 HB2 -0.17 -0.04 0.00 -0.04 2.28 2.03 2ic3A1 PRO 95 HB3 -0.15 0.08 0.04 -0.04 2.02 1.95 2ic3A1 PRO 95 HG2 -0.11 -0.03 0.06 -0.04 2.03 1.91 2ic3A1 PRO 95 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 2ic3A1 PRO 95 HD2 0.53 -0.01 0.14 -0.04 3.68 4.31 2ic3A1 PRO 95 HD3 0.14 0.06 0.12 -0.04 3.65 3.92 2ic3A1 HIS 96 H -0.12 0.06 0.18 -0.55 8.41 7.99 2ic3A1 HIS 96 HA -0.35 0.10 0.48 -0.75 4.63 4.11 2ic3A1 HIS 96 HB2 -0.30 0.03 0.12 -0.04 3.26 3.07 2ic3A1 HIS 96 HB3 -0.46 -0.03 0.11 -0.04 3.20 2.77 2ic3A1 HIS 96 HD2 -0.22 -0.03 0.03 -0.04 6.97 6.71 2ic3A1 HIS 96 HE1 -0.20 0.09 0.05 -0.04 7.75 7.64 2ic3A1 PRO 97 HA -0.50 0.05 0.29 -0.51 4.44 3.77 2ic3A1 PRO 97 HB2 -1.07 0.09 -0.05 -0.04 2.28 1.21 2ic3A1 PRO 97 HB3 -0.45 -0.01 0.06 -0.04 2.02 1.58 2ic3A1 PRO 97 HG2 -2.23 0.00 0.06 -0.04 2.03 -0.18 2ic3A1 PRO 97 HG3 -1.50 0.03 0.04 -0.04 2.03 0.56 2ic3A1 PRO 97 HD2 -1.69 0.04 0.20 -0.04 3.68 2.20 2ic3A1 PRO 97 HD3 -1.07 0.16 0.15 -0.04 3.65 2.86 2ic3A1 ALA 98 H -0.47 0.04 -0.34 -0.55 8.40 7.08 2ic3A1 ALA 98 HA -0.27 0.19 0.31 -0.75 4.34 3.81 2ic3A1 ALA 98 HB3 -0.25 -0.02 0.03 -0.04 1.41 1.12 2ic3A1 GLY 99 H -0.35 0.47 -0.58 -0.55 8.43 7.42 2ic3A1 GLY 99 HA2 0.16 0.10 0.83 -0.51 4.01 4.59 2ic3A1 GLY 99 HA3 -0.34 0.17 0.38 -0.51 4.01 3.71 2ic3A1 LEU 100 H -0.21 0.37 -0.15 -0.55 8.37 7.83 2ic3A1 LEU 100 HA -0.20 0.11 0.92 -0.75 4.35 4.43 2ic3A1 LEU 100 HB2 -0.86 0.12 0.08 -0.04 1.64 0.93 2ic3A1 LEU 100 HB3 -0.57 -0.05 0.01 -0.04 1.64 1.00 2ic3A1 LEU 100 HG -0.39 0.10 -0.13 -0.04 1.64 1.18 2ic3A1 LEU 100 HD13 -0.45 -0.03 -0.05 -0.04 0.93 0.37 2ic3A1 LEU 100 HD23 -0.29 0.00 -0.04 -0.04 0.89 0.52 2ic3A1 LYS 101 H -0.15 0.11 0.15 -0.55 8.42 7.99 2ic3A1 LYS 101 HA 0.05 0.20 0.91 -0.75 4.32 4.73 2ic3A1 LYS 101 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 2ic3A1 LYS 101 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 2ic3A1 LYS 101 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2ic3A1 LYS 101 HG3 0.09 0.12 -0.07 -0.04 1.46 1.56 2ic3A1 LYS 101 HD2 -0.04 -0.15 0.13 -0.04 1.69 1.59 2ic3A1 LYS 101 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 2ic3A1 LYS 101 HE2 0.07 -0.06 0.00 -0.04 2.99 2.96 2ic3A1 LYS 101 HE3 0.14 0.10 -0.08 -0.04 2.99 3.11 2ic3A1 LYS 102 H 0.13 0.16 0.13 -0.55 8.42 8.28 2ic3A1 LYS 102 HA 0.39 0.05 0.32 -0.75 4.32 4.33 2ic3A1 LYS 102 HB2 0.17 0.04 0.03 -0.04 1.87 2.06 2ic3A1 LYS 102 HB3 0.09 -0.03 0.07 -0.04 1.79 1.88 2ic3A1 LYS 102 HG2 0.09 0.01 -0.23 -0.04 1.46 1.29 2ic3A1 LYS 102 HG3 0.10 -0.00 -0.04 -0.04 1.46 1.47 2ic3A1 LYS 102 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 2ic3A1 LYS 102 HD3 0.04 -0.05 -0.09 -0.04 1.68 1.54 2ic3A1 LYS 102 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2ic3A1 LYS 102 HE3 0.05 0.05 -0.03 -0.04 2.99 3.02 2ic3A1 ASN 103 H 0.19 0.22 0.19 -0.55 8.53 8.58 2ic3A1 ASN 103 HA 0.05 0.11 0.71 -0.75 4.76 4.88 2ic3A1 ASN 103 HB2 0.10 0.07 -0.01 -0.04 2.88 2.99 2ic3A1 ASN 103 HB3 0.05 0.01 -0.06 -0.04 2.79 2.75 2ic3A1 ASN 103 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 2ic3A1 ASN 103 HD22 0.04 0.72 0.49 -0.04 7.74 8.96 2ic3A1 LYS 104 H 0.01 0.20 0.25 -0.55 8.42 8.32 2ic3A1 LYS 104 HA 0.02 0.12 0.75 -0.75 4.32 4.45 2ic3A1 LYS 104 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 2ic3A1 LYS 104 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 2ic3A1 LYS 104 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2ic3A1 LYS 104 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2ic3A1 LYS 104 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 2ic3A1 LYS 104 HD3 0.03 0.05 -0.21 -0.04 1.68 1.50 2ic3A1 LYS 104 HE2 0.02 0.05 -0.14 -0.04 2.99 2.89 2ic3A1 LYS 104 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2ic3A1 SER 105 H -0.08 0.44 0.32 -0.55 8.46 8.59 2ic3A1 SER 105 HA -0.07 0.23 0.99 -0.75 4.49 4.89 2ic3A1 SER 105 HB2 -0.73 -0.01 -0.02 -0.04 3.95 3.15 2ic3A1 SER 105 HB3 -0.35 0.02 -0.12 -0.04 3.93 3.44 2ic3A1 VAL 106 H 0.09 0.29 0.16 -0.55 8.24 8.22 2ic3A1 VAL 106 HA 0.16 0.19 0.86 -0.75 4.13 4.60 2ic3A1 VAL 106 HB 0.26 -0.04 -0.00 -0.04 2.12 2.30 2ic3A1 VAL 106 HG13 0.18 0.01 -0.18 -0.04 0.97 0.94 2ic3A1 VAL 106 HG23 0.13 0.00 -0.22 -0.04 0.95 0.82 2ic3A1 THR 107 H 0.15 0.80 0.28 -0.55 8.28 8.97 2ic3A1 THR 107 HA 0.17 0.09 0.97 -0.75 4.39 4.87 2ic3A1 THR 107 HB -0.01 0.04 -0.03 -0.04 4.32 4.29 2ic3A1 THR 107 HG23 -0.02 -0.04 0.06 -0.04 1.22 1.17 2ic3A1 VAL 108 H 0.02 0.13 0.10 -0.55 8.24 7.94 2ic3A1 VAL 108 HA -0.29 0.49 1.06 -0.75 4.13 4.64 2ic3A1 VAL 108 HB -0.03 -0.04 -0.01 -0.04 2.12 2.00 2ic3A1 VAL 108 HG13 -0.50 0.00 -0.23 -0.04 0.97 0.21 2ic3A1 VAL 108 HG23 -0.84 -0.00 -0.39 -0.04 0.95 -0.33 2ic3A1 LEU 109 H -0.14 0.50 0.29 -0.55 8.37 8.47 2ic3A1 LEU 109 HA -0.03 0.16 1.08 -0.75 4.35 4.80 2ic3A1 LEU 109 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.68 2ic3A1 LEU 109 HB3 -0.03 0.09 0.08 -0.04 1.64 1.74 2ic3A1 LEU 109 HG -0.07 -0.03 -0.09 -0.04 1.64 1.41 2ic3A1 LEU 109 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 2ic3A1 LEU 109 HD23 -0.06 0.02 -0.41 -0.04 0.89 0.40 2ic3A1 ASP 110 H -0.00 0.14 0.21 -0.55 8.40 8.20 2ic3A1 ASP 110 HA 0.01 0.06 0.49 -0.75 4.63 4.44 2ic3A1 ASP 110 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 2ic3A1 ASP 110 HB3 0.00 -0.12 0.09 -0.04 2.70 2.63 2ic3A1 VAL 111 H 0.01 0.01 0.33 -0.55 8.24 8.04 2ic3A1 VAL 111 HA 0.03 0.11 0.66 -0.75 4.13 4.17 2ic3A1 VAL 111 HB 0.20 0.09 0.07 -0.04 2.12 2.43 2ic3A1 VAL 111 HG13 0.24 -0.02 0.14 -0.04 0.97 1.29 2ic3A1 VAL 111 HG23 0.08 0.12 -0.23 -0.04 0.95 0.87 2ic3A1 GLY 112 H -0.06 0.03 0.21 -0.55 8.43 8.06 2ic3A1 GLY 112 HA2 -0.32 0.11 0.39 -0.51 4.01 3.68 2ic3A1 GLY 112 HA3 -0.23 0.04 0.36 -0.51 4.01 3.67 2ic3A1 ASP 113 H -0.07 0.00 -0.48 -0.55 8.40 7.30 2ic3A1 ASP 113 HA -0.05 0.11 0.46 -0.75 4.63 4.39 2ic3A1 ASP 113 HB2 0.03 -0.03 -0.03 -0.04 2.71 2.64 2ic3A1 ASP 113 HB3 0.09 0.08 -0.10 -0.04 2.70 2.72 2ic3A1 ALA 114 H -0.01 0.16 -0.10 -0.55 8.40 7.90 2ic3A1 ALA 114 HA 0.11 0.05 0.37 -0.75 4.34 4.12 2ic3A1 ALA 114 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 2ic3A1 TYR 115 H 0.11 0.16 -0.59 -0.55 8.29 7.42 2ic3A1 TYR 115 HA -0.14 -0.03 0.35 -0.75 4.56 3.98 2ic3A1 TYR 115 HB2 -0.25 -0.02 0.16 -0.04 3.06 2.91 2ic3A1 TYR 115 HB3 -0.24 0.37 0.06 -0.04 2.98 3.14 2ic3A1 TYR 115 HD2 -0.49 -0.04 -0.07 -0.04 7.15 6.51 2ic3A1 TYR 115 HE2 -0.38 -0.04 -0.08 -0.04 6.85 6.31 2ic3A1 PHE 116 H 0.17 0.52 -0.03 -0.55 8.34 8.44 2ic3A1 PHE 116 HA 0.09 -0.04 0.21 -0.75 4.62 4.12 2ic3A1 PHE 116 HB2 0.04 0.12 0.10 -0.04 3.15 3.37 2ic3A1 PHE 116 HB3 0.06 -0.03 -0.08 -0.04 3.06 2.98 2ic3A1 PHE 116 HD2 0.09 0.02 -0.02 -0.04 7.28 7.33 2ic3A1 PHE 116 HE2 0.33 -0.00 -0.05 -0.04 7.38 7.62 2ic3A1 PHE 116 HZ 0.18 -0.03 -0.05 -0.04 7.32 7.38 2ic3A1 SER 117 H 0.19 1.02 -0.42 -0.55 8.46 8.69 2ic3A1 SER 117 HA 0.13 0.03 0.75 -0.75 4.49 4.65 2ic3A1 SER 117 HB2 0.15 -0.04 0.29 -0.04 3.95 4.32 2ic3A1 SER 117 HB3 0.12 0.18 0.14 -0.04 3.93 4.34 2ic3A1 VAL 118 H 0.15 0.18 0.13 -0.55 8.24 8.15 2ic3A1 VAL 118 HA 0.13 0.01 0.34 -0.75 4.13 3.85 2ic3A1 VAL 118 HB 0.10 -0.07 0.06 -0.04 2.12 2.17 2ic3A1 VAL 118 HG13 0.08 0.08 -0.06 -0.04 0.97 1.02 2ic3A1 VAL 118 HG23 0.20 0.00 0.04 -0.04 0.95 1.15 2ic3A1 PRO 119 HA 0.08 0.38 0.47 -0.51 4.44 4.85 2ic3A1 PRO 119 HB2 0.06 -0.04 -0.12 -0.04 2.28 2.14 2ic3A1 PRO 119 HB3 0.07 0.06 0.04 -0.04 2.02 2.15 2ic3A1 PRO 119 HG2 0.07 -0.11 -0.32 -0.04 2.03 1.63 2ic3A1 PRO 119 HG3 0.08 0.14 -0.27 -0.04 2.03 1.94 2ic3A1 PRO 119 HD2 0.10 -0.00 0.06 -0.04 3.68 3.81 2ic3A1 PRO 119 HD3 0.10 0.15 0.07 -0.04 3.65 3.94 2ic3A1 LEU 120 H 0.06 0.27 -0.13 -0.55 8.37 8.02 2ic3A1 LEU 120 HA 0.04 0.13 0.70 -0.75 4.35 4.46 2ic3A1 LEU 120 HB2 0.02 -0.01 -0.20 -0.04 1.64 1.42 2ic3A1 LEU 120 HB3 -0.00 0.02 -0.24 -0.04 1.64 1.38 2ic3A1 LEU 120 HG -0.00 -0.02 -0.55 -0.04 1.64 1.03 2ic3A1 LEU 120 HD13 -0.23 -0.02 -0.13 -0.04 0.93 0.51 2ic3A1 LEU 120 HD23 -0.07 0.00 -0.31 -0.04 0.89 0.48 2ic3A1 ASP 121 H 0.07 0.14 -0.07 -0.55 8.40 7.98 2ic3A1 ASP 121 HA 0.06 0.04 0.24 -0.75 4.63 4.21 2ic3A1 ASP 121 HB2 0.06 0.13 -0.10 -0.04 2.71 2.75 2ic3A1 ASP 121 HB3 0.11 -0.04 -0.05 -0.04 2.70 2.68 2ic3A1 GLU 122 H 0.05 0.12 0.17 -0.55 8.60 8.39 2ic3A1 GLU 122 HA 0.04 0.20 0.45 -0.75 4.29 4.23 2ic3A1 GLU 122 HB2 0.05 -0.14 0.20 -0.04 2.09 2.17 2ic3A1 GLU 122 HB3 0.05 0.03 0.05 -0.04 1.99 2.07 2ic3A1 GLU 122 HG2 0.04 -0.00 0.12 -0.04 2.34 2.46 2ic3A1 GLU 122 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2ic3A1 ASP 123 H 0.06 0.12 -0.04 -0.55 8.40 8.00 2ic3A1 ASP 123 HA 0.10 0.06 0.25 -0.75 4.63 4.28 2ic3A1 ASP 123 HB2 0.07 0.03 -0.02 -0.04 2.71 2.75 2ic3A1 ASP 123 HB3 0.09 0.05 0.12 -0.04 2.70 2.93 2ic3A1 PHE 124 H 0.10 0.42 -0.97 -0.55 8.34 7.33 2ic3A1 PHE 124 HA -0.39 0.20 0.81 -0.75 4.62 4.49 2ic3A1 PHE 124 HB2 -0.15 -0.02 -0.21 -0.04 3.15 2.73 2ic3A1 PHE 124 HB3 -0.14 0.06 -0.11 -0.04 3.06 2.82 2ic3A1 PHE 124 HD2 -0.47 0.04 -0.12 -0.04 7.28 6.68 2ic3A1 PHE 124 HE2 -1.20 0.01 -0.11 -0.04 7.38 6.04 2ic3A1 PHE 124 HZ 0.02 -0.06 -0.08 -0.04 7.32 7.15 2ic3A1 ARG 125 H -0.01 0.90 0.23 -0.55 8.46 9.02 2ic3A1 ARG 125 HA -0.20 0.04 0.53 -0.75 4.34 3.95 2ic3A1 ARG 125 HB2 0.02 0.18 0.27 -0.04 1.90 2.33 2ic3A1 ARG 125 HB3 0.02 -0.04 0.03 -0.04 1.80 1.78 2ic3A1 ARG 125 HG2 0.01 0.08 0.02 -0.04 1.67 1.73 2ic3A1 ARG 125 HG3 -0.00 0.09 -0.09 -0.04 1.67 1.62 2ic3A1 ARG 125 HD2 0.04 -0.11 0.04 -0.04 3.22 3.15 2ic3A1 ARG 125 HD3 0.04 0.02 0.06 -0.04 3.22 3.30 2ic3A1 LYS 126 H 0.09 0.20 -0.19 -0.55 8.42 7.98 2ic3A1 LYS 126 HA 0.07 0.04 0.26 -0.75 4.32 3.94 2ic3A1 LYS 126 HB2 0.33 0.07 -0.14 -0.04 1.87 2.10 2ic3A1 LYS 126 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 2ic3A1 LYS 126 HG2 0.09 -0.01 -0.02 -0.04 1.46 1.48 2ic3A1 LYS 126 HG3 0.14 -0.01 -0.07 -0.04 1.46 1.48 2ic3A1 LYS 126 HD2 0.22 0.09 -0.01 -0.04 1.69 1.95 2ic3A1 LYS 126 HD3 0.11 0.00 -0.01 -0.04 1.68 1.75 2ic3A1 LYS 126 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.98 2ic3A1 LYS 126 HE3 0.09 -0.06 -0.06 -0.04 2.99 2.93 2ic3A1 TYR 127 H -0.03 0.20 -1.24 -0.55 8.29 6.67 2ic3A1 TYR 127 HA -0.33 0.15 0.78 -0.75 4.56 4.41 2ic3A1 TYR 127 HB2 -0.61 0.12 -0.10 -0.04 3.06 2.43 2ic3A1 TYR 127 HB3 -0.39 -0.05 0.09 -0.04 2.98 2.59 2ic3A1 TYR 127 HD2 -0.30 -0.21 -0.44 -0.04 7.15 6.15 2ic3A1 TYR 127 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 2ic3A1 THR 128 H -0.08 0.55 0.28 -0.55 8.28 8.48 2ic3A1 THR 128 HA 0.07 0.09 0.59 -0.75 4.39 4.39 2ic3A1 THR 128 HB 0.31 -0.02 0.16 -0.04 4.32 4.73 2ic3A1 THR 128 HG23 -0.51 0.03 0.06 -0.04 1.22 0.76 2ic3A1 ALA 129 H 0.14 0.03 -0.28 -0.55 8.40 7.74 2ic3A1 ALA 129 HA 0.21 0.01 0.41 -0.75 4.34 4.21 2ic3A1 ALA 129 HB3 0.12 0.01 -0.19 -0.04 1.41 1.31 2ic3A1 PHE 130 H 0.11 0.63 0.38 -0.55 8.34 8.91 2ic3A1 PHE 130 HA 0.08 0.06 0.79 -0.75 4.62 4.80 2ic3A1 PHE 130 HB2 0.08 -0.15 0.08 -0.04 3.15 3.12 2ic3A1 PHE 130 HB3 0.13 0.17 0.04 -0.04 3.06 3.35 2ic3A1 PHE 130 HD2 0.06 -0.03 -0.09 -0.04 7.28 7.19 2ic3A1 PHE 130 HE2 -0.31 -0.05 -0.26 -0.04 7.38 6.73 2ic3A1 PHE 130 HZ -0.19 -0.02 -0.15 -0.04 7.32 6.92 2ic3A1 THR 131 H 0.18 0.13 0.09 -0.55 8.28 8.12 2ic3A1 THR 131 HA -0.10 0.28 1.17 -0.75 4.39 4.99 2ic3A1 THR 131 HB 0.04 0.02 -0.09 -0.04 4.32 4.25 2ic3A1 THR 131 HG23 0.08 -0.03 -0.22 -0.04 1.22 1.01 2ic3A1 ILE 132 H -0.10 0.71 0.28 -0.55 8.25 8.58 2ic3A1 ILE 132 HA 0.07 0.16 0.78 -0.75 4.18 4.43 2ic3A1 ILE 132 HB -0.11 0.08 0.10 -0.04 1.89 1.92 2ic3A1 ILE 132 HG12 0.18 -0.01 -0.15 -0.04 1.49 1.47 2ic3A1 ILE 132 HG13 0.10 -0.04 -0.11 -0.04 1.21 1.13 2ic3A1 ILE 132 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 2ic3A1 ILE 132 HD13 0.09 0.00 0.03 -0.04 0.88 0.96 2ic3A1 PRO 133 HA -0.00 0.01 0.49 -0.51 4.44 4.43 2ic3A1 PRO 133 HB2 -0.02 0.02 0.18 -0.04 2.28 2.43 2ic3A1 PRO 133 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2ic3A1 PRO 133 HG2 -0.03 -0.01 0.14 -0.04 2.03 2.10 2ic3A1 PRO 133 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2ic3A1 PRO 133 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 2ic3A1 PRO 133 HD3 0.06 0.24 0.32 -0.04 3.65 4.23 2ic3A1 SER 134 H -0.02 0.12 0.21 -0.55 8.46 8.21 2ic3A1 SER 134 HA -0.04 0.12 0.60 -0.75 4.49 4.43 2ic3A1 SER 134 HB2 -0.05 -0.09 0.26 -0.04 3.95 4.03 2ic3A1 SER 134 HB3 -0.03 0.05 0.16 -0.04 3.93 4.08 2ic3A1 ILE 135 H -0.03 0.08 0.15 -0.55 8.25 7.90 2ic3A1 ILE 135 HA -0.02 0.34 1.08 -0.75 4.18 4.82 2ic3A1 ILE 135 HB -0.02 -0.02 0.03 -0.04 1.89 1.85 2ic3A1 ILE 135 HG12 -0.02 0.08 -0.19 -0.04 1.49 1.32 2ic3A1 ILE 135 HG13 -0.02 -0.06 -0.05 -0.04 1.21 1.03 2ic3A1 ILE 135 HG23 -0.02 -0.01 0.07 -0.04 0.93 0.93 2ic3A1 ILE 135 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.80 2ic3A1 ASN 136 H -0.02 0.08 -0.01 -0.55 8.53 8.04 2ic3A1 ASN 136 HA -0.01 0.31 1.08 -0.75 4.76 5.38 2ic3A1 ASN 136 HB2 -0.01 0.07 -0.01 -0.04 2.88 2.89 2ic3A1 ASN 136 HB3 -0.01 -0.16 0.17 -0.04 2.79 2.76 2ic3A1 ASN 136 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 2ic3A1 ASN 136 HD22 -0.02 0.10 -0.02 -0.04 7.74 7.77 2ic3A1 ASN 137 H -0.01 0.01 0.17 -0.55 8.53 8.16 2ic3A1 ASN 137 HA -0.00 0.23 0.76 -0.75 4.76 4.99 2ic3A1 ASN 137 HB2 -0.00 -0.06 0.04 -0.04 2.88 2.82 2ic3A1 ASN 137 HB3 -0.00 0.03 0.08 -0.04 2.79 2.86 2ic3A1 ASN 137 HD21 -0.00 0.00 0.00 -0.04 7.03 7.00 2ic3A1 ASN 137 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 2ic3A1 GLU 138 H -0.01 -0.16 0.02 -0.55 8.60 7.91 2ic3A1 GLU 138 HA -0.01 0.08 0.29 -0.75 4.29 3.90 2ic3A1 GLU 138 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 2ic3A1 GLU 138 HB3 -0.01 0.06 0.03 -0.04 1.99 2.02 2ic3A1 GLU 138 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 2ic3A1 GLU 138 HG3 -0.01 -0.27 0.18 -0.04 2.34 2.19 2ic3A1 THR 139 H -0.01 0.01 0.10 -0.55 8.28 7.82 2ic3A1 THR 139 HA -0.01 0.21 0.54 -0.75 4.39 4.37 2ic3A1 PRO 140 HA -0.04 0.10 0.56 -0.51 4.44 4.55 2ic3A1 PRO 140 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.20 2ic3A1 PRO 140 HB3 -0.04 0.10 0.04 -0.04 2.02 2.07 2ic3A1 PRO 140 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 2ic3A1 PRO 140 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 2ic3A1 PRO 140 HD2 -0.02 0.02 0.14 -0.04 3.68 3.78 2ic3A1 PRO 140 HD3 -0.02 0.05 0.17 -0.04 3.65 3.81 2ic3A1 GLY 141 H -0.05 0.27 0.25 -0.55 8.43 8.34 2ic3A1 GLY 141 HA2 -0.06 0.02 0.77 -0.51 4.01 4.23 2ic3A1 GLY 141 HA3 -0.05 0.10 0.28 -0.51 4.01 3.83 2ic3A1 ILE 142 H -0.11 0.25 0.12 -0.55 8.25 7.96 2ic3A1 ILE 142 HA -0.26 0.06 0.51 -0.75 4.18 3.74 2ic3A1 ILE 142 HB -0.19 -0.00 0.15 -0.04 1.89 1.80 2ic3A1 ILE 142 HG12 -0.19 0.02 -0.04 -0.04 1.49 1.23 2ic3A1 ILE 142 HG13 -0.12 -0.05 -0.03 -0.04 1.21 0.96 2ic3A1 ILE 142 HG23 -0.69 0.00 -0.19 -0.04 0.93 0.00 2ic3A1 ILE 142 HD13 -0.11 0.01 -0.06 -0.04 0.88 0.68 2ic3A1 ARG 143 H -0.26 0.22 0.31 -0.55 8.46 8.17 2ic3A1 ARG 143 HA -0.21 0.14 0.91 -0.75 4.34 4.43 2ic3A1 ARG 143 HB2 -0.11 0.06 0.24 -0.04 1.90 2.05 2ic3A1 ARG 143 HB3 -0.08 -0.07 0.09 -0.04 1.80 1.71 2ic3A1 ARG 143 HG2 -0.07 -0.06 -0.07 -0.04 1.67 1.42 2ic3A1 ARG 143 HG3 -0.05 0.12 0.01 -0.04 1.67 1.71 2ic3A1 ARG 143 HD2 -0.06 -0.06 -0.06 -0.04 3.22 3.00 2ic3A1 ARG 143 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.06 2ic3A1 TYR 144 H -0.31 0.54 0.31 -0.55 8.29 8.28 2ic3A1 TYR 144 HA -0.24 0.21 0.93 -0.75 4.56 4.70 2ic3A1 TYR 144 HB2 -1.11 0.00 0.00 -0.04 3.06 1.92 2ic3A1 TYR 144 HB3 -0.62 0.01 -0.09 -0.04 2.98 2.24 2ic3A1 TYR 144 HD2 -0.15 0.01 -0.06 -0.04 7.15 6.91 2ic3A1 TYR 144 HE2 -0.05 -0.05 -0.12 -0.04 6.85 6.59 2ic3A1 GLN 145 H -0.02 0.82 0.37 -0.55 8.47 9.10 2ic3A1 GLN 145 HA 0.13 0.07 0.86 -0.75 4.36 4.67 2ic3A1 GLN 145 HB2 0.09 -0.02 0.10 -0.04 2.15 2.27 2ic3A1 GLN 145 HB3 0.04 -0.05 -0.00 -0.04 2.02 1.97 2ic3A1 GLN 145 HG2 0.03 -0.02 -0.12 -0.04 2.40 2.25 2ic3A1 GLN 145 HG3 0.07 0.29 -0.57 -0.04 2.39 2.14 2ic3A1 GLN 145 HE21 0.04 -0.09 -0.10 -0.04 6.97 6.78 2ic3A1 GLN 145 HE22 0.04 0.05 -0.16 -0.04 7.69 7.58 2ic3A1 TYR 146 H 0.32 0.06 0.12 -0.55 8.29 8.24 2ic3A1 TYR 146 HA 0.18 0.23 0.80 -0.75 4.56 5.01 2ic3A1 TYR 146 HB2 0.06 -0.08 0.17 -0.04 3.06 3.17 2ic3A1 TYR 146 HB3 0.08 0.08 0.14 -0.04 2.98 3.24 2ic3A1 TYR 146 HD2 0.30 0.12 0.01 -0.04 7.15 7.53 2ic3A1 TYR 146 HE2 0.26 0.01 -0.05 -0.04 6.85 7.02 2ic3A1 ASN 147 H 0.27 0.50 0.06 -0.55 8.53 8.81 2ic3A1 ASN 147 HA 0.09 0.07 0.69 -0.75 4.76 4.85 2ic3A1 ASN 147 HB2 0.07 0.40 -0.21 -0.04 2.88 3.10 2ic3A1 ASN 147 HB3 0.06 -0.10 0.12 -0.04 2.79 2.83 2ic3A1 ASN 147 HD21 0.01 -0.16 -0.34 -0.04 7.03 6.50 2ic3A1 ASN 147 HD22 0.01 0.44 -0.12 -0.04 7.74 8.04 2ic3A1 VAL 148 H 0.21 0.13 0.08 -0.55 8.24 8.12 2ic3A1 VAL 148 HA 0.11 0.37 0.33 -0.75 4.13 4.17 2ic3A1 VAL 148 HB 0.21 -0.00 -0.35 -0.04 2.12 1.92 2ic3A1 VAL 148 HG13 0.14 0.09 -0.26 -0.04 0.97 0.90 2ic3A1 VAL 148 HG23 0.50 0.01 -0.11 -0.04 0.95 1.32 2ic3A1 LEU 149 H 0.09 0.67 0.05 -0.55 8.37 8.63 2ic3A1 LEU 149 HA -0.05 0.02 0.32 -0.75 4.35 3.88 2ic3A1 LEU 149 HB2 -0.00 0.13 0.24 -0.04 1.64 1.97 2ic3A1 LEU 149 HB3 -0.06 -0.16 -0.08 -0.04 1.64 1.30 2ic3A1 LEU 149 HG 0.05 0.19 -0.07 -0.04 1.64 1.76 2ic3A1 LEU 149 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.66 2ic3A1 LEU 149 HD23 0.12 -0.04 -0.20 -0.04 0.89 0.73 2ic3A1 PRO 150 HA -0.58 0.02 0.29 -0.51 4.44 3.66 2ic3A1 PRO 150 HB2 -0.87 -0.15 0.12 -0.04 2.28 1.35 2ic3A1 PRO 150 HB3 -0.73 0.06 0.06 -0.04 2.02 1.37 2ic3A1 PRO 150 HG2 -0.55 -0.04 0.10 -0.04 2.03 1.50 2ic3A1 PRO 150 HG3 -0.79 0.06 0.12 -0.04 2.03 1.38 2ic3A1 PRO 150 HD2 -0.37 -0.09 0.09 -0.04 3.68 3.26 2ic3A1 PRO 150 HD3 -0.24 0.68 0.51 -0.04 3.65 4.56 2ic3A1 GLN 151 H -0.47 0.13 0.22 -0.55 8.47 7.81 2ic3A1 GLN 151 HA 0.10 -0.00 0.39 -0.75 4.36 4.09 2ic3A1 GLN 151 HB2 -0.39 0.06 0.18 -0.04 2.15 1.96 2ic3A1 GLN 151 HB3 -0.24 -0.03 0.13 -0.04 2.02 1.84 2ic3A1 GLN 151 HG2 -0.09 0.02 -0.14 -0.04 2.40 2.16 2ic3A1 GLN 151 HG3 -0.33 -0.00 0.06 -0.04 2.39 2.08 2ic3A1 GLN 151 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.84 2ic3A1 GLN 151 HE22 -0.06 -0.00 -0.04 -0.04 7.69 7.54 2ic3A1 GLY 152 H 0.05 0.11 0.14 -0.55 8.43 8.19 2ic3A1 GLY 152 HA2 0.09 -0.03 0.41 -0.51 4.01 3.97 2ic3A1 GLY 152 HA3 0.30 0.15 0.82 -0.51 4.01 4.77 2ic3A1 TRP 153 H -0.32 0.63 -0.24 -0.55 7.97 7.49 2ic3A1 TRP 153 HA -0.39 -0.04 0.36 -0.75 4.62 3.80 2ic3A1 TRP 153 HB2 -1.24 0.06 0.07 -0.04 3.23 2.09 2ic3A1 TRP 153 HB3 -0.49 0.12 -0.03 -0.04 3.23 2.79 2ic3A1 TRP 153 HD1 -0.03 0.01 0.04 -0.04 7.22 7.20 2ic3A1 TRP 153 HE1 0.38 0.08 -0.05 -0.04 10.20 10.57 2ic3A1 TRP 153 HE3 -0.21 0.07 -0.30 -0.04 7.59 7.11 2ic3A1 TRP 153 HZ2 -0.32 0.05 -0.05 -0.04 7.44 7.08 2ic3A1 TRP 153 HZ3 -0.22 0.10 -0.32 -0.04 7.13 6.65 2ic3A1 TRP 153 HH2 -0.29 0.06 -0.09 -0.04 7.19 6.82 2ic3A1 LYS 154 H -2.01 0.08 0.10 -0.55 8.42 6.03 2ic3A1 LYS 154 HA -0.39 0.21 0.57 -0.75 4.32 3.96 2ic3A1 LYS 154 HB2 -0.46 -0.03 0.21 -0.04 1.87 1.55 2ic3A1 LYS 154 HB3 -0.61 -0.18 0.19 -0.04 1.79 1.15 2ic3A1 LYS 154 HG2 -0.14 -0.08 -0.07 -0.04 1.46 1.14 2ic3A1 LYS 154 HG3 -0.16 0.01 0.07 -0.04 1.46 1.34 2ic3A1 LYS 154 HD2 -0.10 -0.08 0.07 -0.04 1.69 1.54 2ic3A1 LYS 154 HD3 -0.15 0.08 0.08 -0.04 1.68 1.65 2ic3A1 LYS 154 HE2 -0.07 -0.18 0.06 -0.04 2.99 2.76 2ic3A1 LYS 154 HE3 -0.05 0.01 0.13 -0.04 2.99 3.04 2ic3A1 GLY 155 H -1.68 0.16 0.02 -0.55 8.43 6.38 2ic3A1 GLY 155 HA2 -0.67 0.11 0.42 -0.51 4.01 3.36 2ic3A1 GLY 155 HA3 -1.98 0.05 0.34 -0.51 4.01 1.90 2ic3A1 SER 156 H -0.53 0.39 -0.87 -0.55 8.46 6.91 2ic3A1 SER 156 HA -0.14 0.10 0.29 -0.75 4.49 3.97 2ic3A1 SER 156 HB2 -0.09 0.10 -0.18 -0.04 3.95 3.74 2ic3A1 SER 156 HB3 -0.35 -0.00 -0.22 -0.04 3.93 3.32 2ic3A1 PRO 157 HA -0.16 0.07 0.41 -0.51 4.44 4.25 2ic3A1 PRO 157 HB2 -0.11 0.03 0.00 -0.04 2.28 2.16 2ic3A1 PRO 157 HB3 -0.03 0.01 0.11 -0.04 2.02 2.06 2ic3A1 PRO 157 HG2 -0.11 0.09 0.11 -0.04 2.03 2.08 2ic3A1 PRO 157 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2ic3A1 PRO 157 HD2 -0.29 0.07 0.17 -0.04 3.68 3.60 2ic3A1 PRO 157 HD3 -0.22 0.13 0.13 -0.04 3.65 3.65 2ic3A1 ALA 158 H -0.31 0.05 -0.60 -0.55 8.40 7.00 2ic3A1 ALA 158 HA -0.17 0.07 0.29 -0.75 4.34 3.78 2ic3A1 ALA 158 HB3 -0.43 0.08 0.11 -0.04 1.41 1.14 2ic3A1 ILE 159 H -0.40 0.39 0.12 -0.55 8.25 7.81 2ic3A1 ILE 159 HA -0.12 -0.06 0.27 -0.75 4.18 3.52 2ic3A1 ILE 159 HB -0.05 0.08 -0.01 -0.04 1.89 1.87 2ic3A1 ILE 159 HG12 -0.22 -0.05 0.09 -0.04 1.49 1.27 2ic3A1 ILE 159 HG13 -0.53 0.10 0.15 -0.04 1.21 0.89 2ic3A1 ILE 159 HG23 -0.01 -0.00 0.11 -0.04 0.93 0.99 2ic3A1 ILE 159 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 2ic3A1 PHE 160 H -0.08 0.25 -1.25 -0.55 8.34 6.71 2ic3A1 PHE 160 HA -0.13 0.10 0.66 -0.75 4.62 4.49 2ic3A1 PHE 160 HB2 -0.45 -0.01 0.03 -0.04 3.15 2.68 2ic3A1 PHE 160 HB3 -0.37 0.16 0.15 -0.04 3.06 2.96 2ic3A1 PHE 160 HD2 -0.09 0.01 -0.01 -0.04 7.28 7.16 2ic3A1 PHE 160 HE2 0.03 0.14 -0.02 -0.04 7.38 7.49 2ic3A1 PHE 160 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2ic3A1 GLN 161 H -0.17 0.54 0.23 -0.55 8.47 8.52 2ic3A1 GLN 161 HA -0.64 0.00 0.34 -0.75 4.36 3.31 2ic3A1 GLN 161 HB2 -0.14 -0.00 0.18 -0.04 2.15 2.15 2ic3A1 GLN 161 HB3 -0.14 0.09 0.20 -0.04 2.02 2.13 2ic3A1 GLN 161 HG2 -0.12 -0.01 -0.25 -0.04 2.40 1.98 2ic3A1 GLN 161 HG3 -0.18 -0.04 0.04 -0.04 2.39 2.18 2ic3A1 GLN 161 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 2ic3A1 GLN 161 HE22 -0.07 -0.00 -0.00 -0.04 7.69 7.58 2ic3A1 SER 162 H -0.16 0.36 -0.34 -0.55 8.46 7.78 2ic3A1 SER 162 HA -0.10 0.01 0.32 -0.75 4.49 3.98 2ic3A1 SER 162 HB2 -0.05 -0.02 -0.00 -0.04 3.95 3.84 2ic3A1 SER 162 HB3 -0.09 -0.02 -0.04 -0.04 3.93 3.73 2ic3A1 SER 163 H -0.12 0.29 -0.19 -0.55 8.46 7.89 2ic3A1 SER 163 HA -0.09 -0.06 0.34 -0.75 4.49 3.93 2ic3A1 SER 163 HB2 -0.07 0.11 0.33 -0.04 3.95 4.28 2ic3A1 SER 163 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.90 2ic3A1 MET 164 H -0.44 1.33 -0.11 -0.55 8.47 8.71 2ic3A1 MET 164 HA -0.27 -0.01 0.38 -0.75 4.52 3.87 2ic3A1 MET 164 HB2 -1.15 -0.05 -0.05 -0.04 2.15 0.86 2ic3A1 MET 164 HB3 -0.68 0.01 0.13 -0.04 2.03 1.44 2ic3A1 MET 164 HG2 -0.34 -0.04 -0.08 -0.04 2.63 2.12 2ic3A1 MET 164 HG3 -0.25 0.02 -0.25 -0.04 2.56 2.04 2ic3A1 MET 164 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 2ic3A1 THR 165 H -0.24 1.05 0.10 -0.55 8.28 8.64 2ic3A1 THR 165 HA -0.15 -0.05 0.42 -0.75 4.39 3.86 2ic3A1 THR 165 HB -0.11 0.06 0.19 -0.04 4.32 4.41 2ic3A1 THR 165 HG23 -0.07 -0.03 -0.03 -0.04 1.22 1.05 2ic3A1 LYS 166 H -0.16 0.65 -0.04 -0.55 8.42 8.31 2ic3A1 LYS 166 HA -0.15 -0.00 0.48 -0.75 4.32 3.90 2ic3A1 LYS 166 HB2 -0.16 0.11 0.02 -0.04 1.87 1.80 2ic3A1 LYS 166 HB3 -0.15 -0.05 0.11 -0.04 1.79 1.66 2ic3A1 LYS 166 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.28 2ic3A1 LYS 166 HG3 -0.08 0.02 -0.10 -0.04 1.46 1.25 2ic3A1 LYS 166 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2ic3A1 LYS 166 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.57 2ic3A1 LYS 166 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2ic3A1 LYS 166 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.87 2ic3A1 ILE 167 H -0.30 0.43 -0.61 -0.55 8.25 7.23 2ic3A1 ILE 167 HA -1.08 0.07 0.78 -0.75 4.18 3.20 2ic3A1 ILE 167 HB -0.31 0.21 0.27 -0.04 1.89 2.01 2ic3A1 ILE 167 HG12 -0.07 0.00 0.02 -0.04 1.49 1.41 2ic3A1 ILE 167 HG13 -0.65 -0.05 0.07 -0.04 1.21 0.54 2ic3A1 ILE 167 HG23 -0.48 -0.03 -0.12 -0.04 0.93 0.26 2ic3A1 ILE 167 HD13 -0.41 0.10 -0.11 -0.04 0.88 0.42 2ic3A1 LEU 168 H -0.23 0.55 0.19 -0.55 8.37 8.32 2ic3A1 LEU 168 HA -0.09 -0.03 0.37 -0.75 4.35 3.84 2ic3A1 LEU 168 HB2 -0.08 0.11 0.11 -0.04 1.64 1.75 2ic3A1 LEU 168 HB3 0.01 -0.08 0.05 -0.04 1.64 1.57 2ic3A1 LEU 168 HG -0.14 0.14 -0.01 -0.04 1.64 1.59 2ic3A1 LEU 168 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 2ic3A1 LEU 168 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.64 2ic3A1 GLU 169 H -0.14 0.36 -0.47 -0.55 8.60 7.81 2ic3A1 GLU 169 HA -0.03 -0.02 0.27 -0.75 4.29 3.76 2ic3A1 GLU 169 HB2 -0.13 0.08 0.01 -0.04 2.09 2.01 2ic3A1 GLU 169 HB3 -0.09 0.07 0.02 -0.04 1.99 1.96 2ic3A1 GLU 169 HG2 -0.03 -0.05 -0.08 -0.04 2.34 2.13 2ic3A1 GLU 169 HG3 -0.04 -0.04 -0.00 -0.04 2.34 2.21 2ic3A1 PRO 170 HA 0.01 -0.00 0.42 -0.51 4.44 4.36 2ic3A1 PRO 170 HB2 0.09 0.03 0.06 -0.04 2.28 2.41 2ic3A1 PRO 170 HB3 0.05 -0.03 0.05 -0.04 2.02 2.04 2ic3A1 PRO 170 HG2 0.16 0.06 0.05 -0.04 2.03 2.26 2ic3A1 PRO 170 HG3 0.05 -0.03 0.03 -0.04 2.03 2.05 2ic3A1 PRO 170 HD2 -0.03 0.47 -0.03 -0.04 3.68 4.05 2ic3A1 PRO 170 HD3 -0.09 0.11 0.03 -0.04 3.65 3.66 2ic3A1 PHE 171 H 0.44 0.27 -0.10 -0.55 8.34 8.40 2ic3A1 PHE 171 HA -0.01 -0.03 0.37 -0.75 4.62 4.19 2ic3A1 PHE 171 HB2 0.63 -0.00 0.10 -0.04 3.15 3.84 2ic3A1 PHE 171 HB3 0.17 0.05 0.13 -0.04 3.06 3.37 2ic3A1 PHE 171 HD2 0.04 0.04 -0.14 -0.04 7.28 7.17 2ic3A1 PHE 171 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.20 2ic3A1 PHE 171 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.18 2ic3A1 LYS 172 H 0.21 0.73 -0.03 -0.55 8.42 8.78 2ic3A1 LYS 172 HA 0.06 -0.00 0.25 -0.75 4.32 3.87 2ic3A1 LYS 172 HB2 0.04 0.22 -0.11 -0.04 1.87 1.97 2ic3A1 LYS 172 HB3 0.01 -0.06 -0.12 -0.04 1.79 1.58 2ic3A1 LYS 172 HG2 0.07 0.02 0.02 -0.04 1.46 1.53 2ic3A1 LYS 172 HG3 0.08 -0.05 -0.04 -0.04 1.46 1.41 2ic3A1 LYS 172 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 2ic3A1 LYS 172 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 2ic3A1 LYS 172 HE2 0.01 0.09 0.05 -0.04 2.99 3.10 2ic3A1 LYS 172 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.90 2ic3A1 LYS 173 H -0.01 0.30 -0.63 -0.55 8.42 7.53 2ic3A1 LYS 173 HA -0.04 -0.04 0.39 -0.75 4.32 3.88 2ic3A1 LYS 173 HB2 -0.03 0.19 0.36 -0.04 1.87 2.35 2ic3A1 LYS 173 HB3 -0.03 -0.12 0.01 -0.04 1.79 1.61 2ic3A1 LYS 173 HG2 -0.01 0.20 -0.11 -0.04 1.46 1.49 2ic3A1 LYS 173 HG3 -0.01 -0.11 -0.13 -0.04 1.46 1.17 2ic3A1 LYS 173 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.52 2ic3A1 LYS 173 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.55 2ic3A1 LYS 173 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.85 2ic3A1 LYS 173 HE3 -0.02 0.08 0.03 -0.04 2.99 3.03 2ic3A1 GLN 174 H -0.12 0.60 0.22 -0.55 8.47 8.63 2ic3A1 GLN 174 HA -0.09 -0.04 0.43 -0.75 4.36 3.90 2ic3A1 GLN 174 HB2 -0.25 0.04 0.06 -0.04 2.15 1.96 2ic3A1 GLN 174 HB3 -0.13 -0.10 0.14 -0.04 2.02 1.89 2ic3A1 GLN 174 HG2 -0.06 -0.07 0.06 -0.04 2.40 2.29 2ic3A1 GLN 174 HG3 -0.08 0.14 0.11 -0.04 2.39 2.52 2ic3A1 GLN 174 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2ic3A1 GLN 174 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 2ic3A1 ASN 175 H -0.23 0.45 -0.87 -0.55 8.53 7.33 2ic3A1 ASN 175 HA -0.16 0.08 0.87 -0.75 4.76 4.79 2ic3A1 ASN 175 HB2 -0.41 0.09 -0.01 -0.04 2.88 2.52 2ic3A1 ASN 175 HB3 -0.24 -0.15 0.05 -0.04 2.79 2.41 2ic3A1 ASN 175 HD21 -0.71 -0.12 -0.11 -0.04 7.03 6.05 2ic3A1 ASN 175 HD22 -0.50 0.17 -0.06 -0.04 7.74 7.32 2ic3A1 PRO 176 HA -0.03 0.13 0.35 -0.51 4.44 4.39 2ic3A1 PRO 176 HB2 -0.03 -0.07 -0.00 -0.04 2.28 2.14 2ic3A1 PRO 176 HB3 -0.02 -0.03 0.15 -0.04 2.02 2.07 2ic3A1 PRO 176 HG2 -0.04 -0.09 0.05 -0.04 2.03 1.92 2ic3A1 PRO 176 HG3 -0.04 0.23 0.15 -0.04 2.03 2.33 2ic3A1 PRO 176 HD2 -0.06 -0.00 -0.00 -0.04 3.68 3.57 2ic3A1 PRO 176 HD3 -0.09 0.13 -0.95 -0.04 3.65 2.70 2ic3A1 ASP 177 H -0.03 0.10 -0.81 -0.55 8.40 7.12 2ic3A1 ASP 177 HA 0.01 0.25 1.05 -0.75 4.63 5.18 2ic3A1 ASP 177 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 2ic3A1 ASP 177 HB3 0.02 -0.06 0.20 -0.04 2.70 2.82 2ic3A1 ILE 178 H 0.02 0.45 -0.01 -0.55 8.25 8.16 2ic3A1 ILE 178 HA 0.07 0.10 0.98 -0.75 4.18 4.58 2ic3A1 ILE 178 HB 0.11 -0.08 -0.09 -0.04 1.89 1.79 2ic3A1 ILE 178 HG12 0.15 -0.01 -0.27 -0.04 1.49 1.31 2ic3A1 ILE 178 HG13 0.13 0.41 0.07 -0.04 1.21 1.79 2ic3A1 ILE 178 HG23 0.10 0.01 0.04 -0.04 0.93 1.04 2ic3A1 ILE 178 HD13 0.17 -0.06 -0.14 -0.04 0.88 0.81 2ic3A1 VAL 179 H 0.06 0.20 0.17 -0.55 8.24 8.12 2ic3A1 VAL 179 HA 0.03 0.07 0.53 -0.75 4.13 4.01 2ic3A1 VAL 179 HB 0.03 -0.02 0.16 -0.04 2.12 2.25 2ic3A1 VAL 179 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 2ic3A1 VAL 179 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2ic3A1 ILE 180 H 0.02 0.16 0.08 -0.55 8.25 7.95 2ic3A1 ILE 180 HA 0.03 0.25 0.77 -0.75 4.18 4.48 2ic3A1 ILE 180 HB 0.04 -0.00 0.14 -0.04 1.89 2.02 2ic3A1 ILE 180 HG12 0.06 0.00 -0.14 -0.04 1.49 1.37 2ic3A1 ILE 180 HG13 0.09 0.12 -0.68 -0.04 1.21 0.70 2ic3A1 ILE 180 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 2ic3A1 ILE 180 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.84 2ic3A1 CYS 181 H -0.01 0.22 0.06 -0.55 8.50 8.22 2ic3A1 CYS 181 HA -0.03 0.12 0.65 -0.75 4.58 4.57 2ic3A1 CYS 181 HB2 -0.06 0.03 0.12 -0.04 2.97 3.01 2ic3A1 CYS 181 HB3 -0.08 -0.01 0.10 -0.04 2.97 2.94 2ic3A1 GLN 182 H -0.00 0.26 0.21 -0.55 8.47 8.39 2ic3A1 GLN 182 HA 0.13 0.19 0.72 -0.75 4.36 4.64 2ic3A1 GLN 182 HB2 0.07 0.03 -0.10 -0.04 2.15 2.10 2ic3A1 GLN 182 HB3 -0.00 0.02 -0.25 -0.04 2.02 1.75 2ic3A1 GLN 182 HG2 0.01 -0.05 -0.18 -0.04 2.40 2.14 2ic3A1 GLN 182 HG3 0.08 -0.09 -0.41 -0.04 2.39 1.93 2ic3A1 GLN 182 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.86 2ic3A1 GLN 182 HE22 0.22 0.24 -0.03 -0.04 7.69 8.08 2ic3A1 TYR 183 H 0.23 0.46 -0.11 -0.55 8.29 8.32 2ic3A1 TYR 183 HA 0.12 0.18 0.70 -0.75 4.56 4.81 2ic3A1 TYR 183 HB2 0.24 0.12 0.02 -0.04 3.06 3.40 2ic3A1 TYR 183 HB3 0.31 0.00 0.12 -0.04 2.98 3.37 2ic3A1 TYR 183 HD2 0.46 0.03 0.06 -0.04 7.15 7.67 2ic3A1 TYR 183 HE2 0.03 0.00 0.02 -0.04 6.85 6.87 2ic3A1 MET 184 H -0.04 0.22 -0.06 -0.55 8.47 8.05 2ic3A1 MET 184 HA -0.01 0.07 0.37 -0.75 4.52 4.19 2ic3A1 MET 184 HB2 -0.69 0.05 0.23 -0.04 2.15 1.70 2ic3A1 MET 184 HB3 -0.19 0.00 0.16 -0.04 2.03 1.96 2ic3A1 MET 184 HG2 -0.35 0.00 -0.07 -0.04 2.63 2.17 2ic3A1 MET 184 HG3 -1.08 0.03 -0.12 -0.04 2.56 1.34 2ic3A1 MET 184 HE3 -0.04 0.00 0.04 -0.04 2.10 2.06 2ic3A1 ASP 185 H -0.15 0.19 0.39 -0.55 8.40 8.28 2ic3A1 ASP 185 HA 0.09 0.20 0.65 -0.75 4.63 4.82 2ic3A1 ASP 185 HB2 -0.00 0.07 0.13 -0.04 2.71 2.86 2ic3A1 ASP 185 HB3 -0.05 -0.27 0.16 -0.04 2.70 2.50 2ic3A1 ASP 186 H 0.16 0.34 0.10 -0.55 8.40 8.46 2ic3A1 ASP 186 HA 0.06 0.13 0.64 -0.75 4.63 4.70 2ic3A1 ASP 186 HB2 0.58 0.03 0.18 -0.04 2.71 3.46 2ic3A1 ASP 186 HB3 0.42 0.06 -0.12 -0.04 2.70 3.02 2ic3A1 LEU 187 H -0.02 0.46 0.26 -0.55 8.37 8.52 2ic3A1 LEU 187 HA 0.11 0.14 0.70 -0.75 4.35 4.54 2ic3A1 LEU 187 HB2 0.00 0.24 0.25 -0.04 1.64 2.09 2ic3A1 LEU 187 HB3 -0.03 -0.10 0.03 -0.04 1.64 1.49 2ic3A1 LEU 187 HG 0.02 0.08 -0.07 -0.04 1.64 1.63 2ic3A1 LEU 187 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 2ic3A1 LEU 187 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 2ic3A1 TYR 188 H 0.24 0.48 0.13 -0.55 8.29 8.59 2ic3A1 TYR 188 HA -0.11 0.37 1.14 -0.75 4.56 5.21 2ic3A1 TYR 188 HB2 -0.18 -0.04 0.11 -0.04 3.06 2.91 2ic3A1 TYR 188 HB3 -0.19 0.02 0.02 -0.04 2.98 2.79 2ic3A1 TYR 188 HD2 -0.31 0.03 -0.23 -0.04 7.15 6.61 2ic3A1 TYR 188 HE2 -0.46 -0.03 -0.14 -0.04 6.85 6.19 2ic3A1 VAL 189 H -0.03 0.14 -0.05 -0.55 8.24 7.76 2ic3A1 VAL 189 HA 0.04 0.26 0.59 -0.75 4.13 4.27 2ic3A1 VAL 189 HB -0.04 -0.13 -0.00 -0.04 2.12 1.90 2ic3A1 VAL 189 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2ic3A1 VAL 189 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.77 2ic3A1 GLY 190 H 0.10 0.73 0.43 -0.55 8.43 9.13 2ic3A1 GLY 190 HA2 0.20 0.11 1.07 -0.51 4.01 4.88 2ic3A1 GLY 190 HA3 0.09 0.05 0.39 -0.51 4.01 4.03 2ic3A1 SER 191 H 0.04 0.63 0.36 -0.55 8.46 8.95 2ic3A1 SER 191 HA 0.07 0.14 0.54 -0.75 4.49 4.49 2ic3A1 SER 191 HB2 0.14 0.07 0.23 -0.04 3.95 4.35 2ic3A1 SER 191 HB3 0.29 0.14 -0.34 -0.04 3.93 3.98 2ic3A1 ASP 192 H 0.05 0.27 0.09 -0.55 8.40 8.27 2ic3A1 ASP 192 HA -0.03 0.07 0.89 -0.75 4.63 4.80 2ic3A1 ASP 192 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2ic3A1 ASP 192 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 2ic3A1 LEU 193 H -0.05 0.32 -0.04 -0.55 8.37 8.05 2ic3A1 LEU 193 HA 0.03 0.14 0.68 -0.75 4.35 4.45 2ic3A1 LEU 193 HB2 0.15 -0.03 -0.16 -0.04 1.64 1.56 2ic3A1 LEU 193 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.60 2ic3A1 LEU 193 HG 0.11 -0.12 -0.32 -0.04 1.64 1.27 2ic3A1 LEU 193 HD13 0.12 0.01 -0.18 -0.04 0.93 0.84 2ic3A1 LEU 193 HD23 0.05 0.10 -0.05 -0.04 0.89 0.95 2ic3A1 GLU 194 H 0.04 0.13 0.11 -0.55 8.60 8.34 2ic3A1 GLU 194 HA 0.02 0.15 0.36 -0.75 4.29 4.06 2ic3A1 GLU 194 HB2 0.03 0.12 0.15 -0.04 2.09 2.35 2ic3A1 GLU 194 HB3 0.04 -0.06 0.15 -0.04 1.99 2.09 2ic3A1 GLU 194 HG2 0.06 -0.62 -0.17 -0.04 2.34 1.56 2ic3A1 GLU 194 HG3 0.04 0.04 0.12 -0.04 2.34 2.51 2ic3A1 ILE 195 H 0.05 0.21 0.18 -0.55 8.25 8.14 2ic3A1 ILE 195 HA 0.12 0.10 0.33 -0.75 4.18 3.98 2ic3A1 ILE 195 HB 0.09 0.09 0.17 -0.04 1.89 2.20 2ic3A1 ILE 195 HG12 0.22 0.04 0.02 -0.04 1.49 1.73 2ic3A1 ILE 195 HG13 0.19 -0.01 -0.10 -0.04 1.21 1.25 2ic3A1 ILE 195 HG23 0.08 0.00 -0.02 -0.04 0.93 0.95 2ic3A1 ILE 195 HD13 0.15 0.00 0.09 -0.04 0.88 1.09 2ic3A1 GLY 196 H 0.08 -0.04 -0.67 -0.55 8.43 7.25 2ic3A1 GLY 196 HA2 0.09 0.11 0.33 -0.51 4.01 4.03 2ic3A1 GLY 196 HA3 0.07 0.00 0.27 -0.51 4.01 3.85 2ic3A1 GLN 197 H 0.07 0.09 0.03 -0.55 8.47 8.12 2ic3A1 GLN 197 HA 0.06 0.07 0.34 -0.75 4.36 4.07 2ic3A1 GLN 197 HB2 0.08 -0.01 -0.02 -0.04 2.15 2.16 2ic3A1 GLN 197 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 2ic3A1 GLN 197 HG2 0.04 0.06 0.06 -0.04 2.40 2.52 2ic3A1 GLN 197 HG3 0.05 -0.10 0.13 -0.04 2.39 2.43 2ic3A1 GLN 197 HE21 0.03 0.06 0.07 -0.04 6.97 7.10 2ic3A1 GLN 197 HE22 0.04 -0.08 0.09 -0.04 7.69 7.71 2ic3A1 HIS 198 H 0.17 0.50 -0.74 -0.55 8.41 7.80 2ic3A1 HIS 198 HA 0.04 0.02 0.30 -0.75 4.63 4.24 2ic3A1 HIS 198 HB2 0.04 0.15 -0.30 -0.04 3.26 3.12 2ic3A1 HIS 198 HB3 0.03 0.14 -0.03 -0.04 3.20 3.30 2ic3A1 HIS 198 HD2 0.02 0.01 -0.16 -0.04 6.97 6.80 2ic3A1 HIS 198 HE1 0.05 0.03 -0.50 -0.04 7.75 7.28 2ic3A1 ARG 199 H 0.08 0.66 -0.01 -0.55 8.46 8.63 2ic3A1 ARG 199 HA -0.13 -0.03 0.35 -0.75 4.34 3.78 2ic3A1 ARG 199 HB2 -0.06 0.01 0.09 -0.04 1.90 1.91 2ic3A1 ARG 199 HB3 -0.14 -0.07 0.09 -0.04 1.80 1.64 2ic3A1 ARG 199 HG2 0.06 0.43 0.34 -0.04 1.67 2.46 2ic3A1 ARG 199 HG3 0.07 -0.09 -0.00 -0.04 1.67 1.61 2ic3A1 ARG 199 HD2 -0.08 -0.10 0.03 -0.04 3.22 3.03 2ic3A1 ARG 199 HD3 0.06 0.05 0.11 -0.04 3.22 3.39 2ic3A1 THR 200 H 0.03 0.21 -1.22 -0.55 8.28 6.76 2ic3A1 THR 200 HA 0.03 0.05 0.48 -0.75 4.39 4.19 2ic3A1 THR 200 HB 0.05 0.63 0.35 -0.04 4.32 5.32 2ic3A1 THR 200 HG23 0.05 -0.02 -0.09 -0.04 1.22 1.12 2ic3A1 LYS 201 H 0.04 0.58 0.15 -0.55 8.42 8.64 2ic3A1 LYS 201 HA 0.17 0.02 0.42 -0.75 4.32 4.19 2ic3A1 LYS 201 HB2 0.03 0.14 0.25 -0.04 1.87 2.24 2ic3A1 LYS 201 HB3 0.16 0.01 -0.04 -0.04 1.79 1.88 2ic3A1 LYS 201 HG2 0.09 -0.01 0.04 -0.04 1.46 1.54 2ic3A1 LYS 201 HG3 0.11 -0.00 -0.02 -0.04 1.46 1.50 2ic3A1 LYS 201 HD2 0.22 0.03 -0.02 -0.04 1.69 1.88 2ic3A1 LYS 201 HD3 0.14 -0.05 -0.01 -0.04 1.68 1.72 2ic3A1 LYS 201 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.91 2ic3A1 LYS 201 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 2ic3A1 ILE 202 H -0.14 0.91 0.14 -0.55 8.25 8.61 2ic3A1 ILE 202 HA -0.16 0.03 0.25 -0.75 4.18 3.54 2ic3A1 ILE 202 HB -0.16 0.01 -0.09 -0.04 1.89 1.61 2ic3A1 ILE 202 HG12 -0.40 -0.00 -0.13 -0.04 1.49 0.91 2ic3A1 ILE 202 HG13 -0.47 0.41 -0.12 -0.04 1.21 0.99 2ic3A1 ILE 202 HG23 -0.13 -0.01 -0.02 -0.04 0.93 0.72 2ic3A1 ILE 202 HD13 -0.52 -0.04 -0.22 -0.04 0.88 0.06 2ic3A1 GLU 203 H -0.03 0.01 -1.52 -0.55 8.60 6.51 2ic3A1 GLU 203 HA -0.03 0.04 0.47 -0.75 4.29 4.01 2ic3A1 GLU 203 HB2 0.00 0.48 0.41 -0.04 2.09 2.94 2ic3A1 GLU 203 HB3 0.02 -0.02 0.22 -0.04 1.99 2.17 2ic3A1 GLU 203 HG2 0.01 0.00 0.07 -0.04 2.34 2.39 2ic3A1 GLU 203 HG3 0.02 -0.09 0.02 -0.04 2.34 2.25 2ic3A1 GLU 204 H 0.05 0.64 0.15 -0.55 8.60 8.89 2ic3A1 GLU 204 HA 0.07 -0.03 0.33 -0.75 4.29 3.91 2ic3A1 GLU 204 HB2 0.33 0.09 0.12 -0.04 2.09 2.59 2ic3A1 GLU 204 HB3 0.27 -0.04 0.03 -0.04 1.99 2.21 2ic3A1 GLU 204 HG2 0.10 -0.06 0.06 -0.04 2.34 2.39 2ic3A1 GLU 204 HG3 0.10 0.27 0.13 -0.04 2.34 2.80 2ic3A1 LEU 205 H -0.23 0.57 -0.43 -0.55 8.37 7.73 2ic3A1 LEU 205 HA -0.65 0.01 0.41 -0.75 4.35 3.37 2ic3A1 LEU 205 HB2 -1.04 0.06 -0.01 -0.04 1.64 0.61 2ic3A1 LEU 205 HB3 -0.35 0.08 0.02 -0.04 1.64 1.35 2ic3A1 LEU 205 HG -0.29 -0.01 -0.20 -0.04 1.64 1.10 2ic3A1 LEU 205 HD13 -0.80 -0.01 -0.01 -0.04 0.93 0.07 2ic3A1 LEU 205 HD23 -0.23 0.00 -0.10 -0.04 0.89 0.52 2ic3A1 ARG 206 H -0.12 0.52 -0.11 -0.55 8.46 8.20 2ic3A1 ARG 206 HA -0.05 0.01 0.38 -0.75 4.34 3.92 2ic3A1 ARG 206 HB2 -0.02 -0.06 0.01 -0.04 1.90 1.79 2ic3A1 ARG 206 HB3 -0.05 0.02 0.14 -0.04 1.80 1.87 2ic3A1 ARG 206 HG2 -0.05 0.24 0.38 -0.04 1.67 2.20 2ic3A1 ARG 206 HG3 -0.01 -0.09 0.09 -0.04 1.67 1.62 2ic3A1 ARG 206 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2ic3A1 ARG 206 HD3 -0.02 0.03 0.03 -0.04 3.22 3.23 2ic3A1 GLN 207 H 0.00 0.47 -0.27 -0.55 8.47 8.12 2ic3A1 GLN 207 HA 0.04 0.02 0.40 -0.75 4.36 4.07 2ic3A1 GLN 207 HB2 0.06 0.18 0.09 -0.04 2.15 2.43 2ic3A1 GLN 207 HB3 0.06 -0.05 -0.02 -0.04 2.02 1.96 2ic3A1 GLN 207 HG2 0.02 0.08 -0.03 -0.04 2.40 2.42 2ic3A1 GLN 207 HG3 0.03 -0.05 -0.04 -0.04 2.39 2.29 2ic3A1 GLN 207 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2ic3A1 GLN 207 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2ic3A1 HIS 208 H 0.11 0.41 -0.28 -0.55 8.41 8.11 2ic3A1 HIS 208 HA 0.15 -0.02 0.41 -0.75 4.63 4.42 2ic3A1 HIS 208 HB2 0.12 0.02 0.12 -0.04 3.26 3.49 2ic3A1 HIS 208 HB3 -0.07 0.16 0.26 -0.04 3.20 3.51 2ic3A1 HIS 208 HD2 0.62 -0.06 -0.01 -0.04 6.97 7.48 2ic3A1 HIS 208 HE1 0.06 -0.20 0.05 -0.04 7.75 7.62 2ic3A1 LEU 209 H -0.01 0.75 0.05 -0.55 8.37 8.62 2ic3A1 LEU 209 HA -0.04 0.05 0.33 -0.75 4.35 3.94 2ic3A1 LEU 209 HB2 -0.01 0.09 0.04 -0.04 1.64 1.71 2ic3A1 LEU 209 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2ic3A1 LEU 209 HG -0.22 -0.04 -0.02 -0.04 1.64 1.32 2ic3A1 LEU 209 HD13 -0.12 0.14 -0.16 -0.04 0.93 0.74 2ic3A1 LEU 209 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2ic3A1 LEU 210 H 0.07 0.42 -0.57 -0.55 8.37 7.74 2ic3A1 LEU 210 HA 0.06 -0.12 0.41 -0.75 4.35 3.95 2ic3A1 LEU 210 HB2 0.04 0.11 0.09 -0.04 1.64 1.84 2ic3A1 LEU 210 HB3 0.06 0.19 0.24 -0.04 1.64 2.09 2ic3A1 LEU 210 HG 0.03 -0.03 -0.12 -0.04 1.64 1.48 2ic3A1 LEU 210 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 2ic3A1 LEU 210 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.79 2ic3A1 ARG 211 H 0.13 0.68 0.03 -0.55 8.46 8.74 2ic3A1 ARG 211 HA -0.01 -0.03 0.50 -0.75 4.34 4.04 2ic3A1 ARG 211 HB2 0.16 0.13 0.14 -0.04 1.90 2.29 2ic3A1 ARG 211 HB3 -0.07 -0.09 0.08 -0.04 1.80 1.69 2ic3A1 ARG 211 HG2 0.02 -0.08 0.06 -0.04 1.67 1.63 2ic3A1 ARG 211 HG3 0.09 0.32 0.07 -0.04 1.67 2.11 2ic3A1 ARG 211 HD2 0.08 0.00 -0.00 -0.04 3.22 3.26 2ic3A1 ARG 211 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 2ic3A1 TRP 212 H 0.25 0.40 -0.66 -0.55 7.97 7.42 2ic3A1 TRP 212 HA 0.04 0.02 0.65 -0.75 4.62 4.58 2ic3A1 TRP 212 HB2 -0.07 0.05 0.14 -0.04 3.23 3.31 2ic3A1 TRP 212 HB3 -0.01 -0.08 0.22 -0.04 3.23 3.32 2ic3A1 TRP 212 HD1 0.38 0.08 -0.06 -0.04 7.22 7.58 2ic3A1 TRP 212 HE1 0.27 -0.08 -0.01 -0.04 10.20 10.34 2ic3A1 TRP 212 HE3 0.02 -0.05 0.04 -0.04 7.59 7.56 2ic3A1 TRP 212 HZ2 0.07 -0.05 -0.00 -0.04 7.44 7.42 2ic3A1 TRP 212 HZ3 0.03 -0.06 -0.22 -0.04 7.13 6.84 2ic3A1 TRP 212 HH2 0.04 -0.03 -0.06 -0.04 7.19 7.10 2ic3A1 GLY 213 H 0.03 0.18 -1.21 -0.55 8.43 6.89 2ic3A1 GLY 213 HA2 0.05 0.11 0.37 -0.51 4.01 4.03 2ic3A1 GLY 213 HA3 0.06 -0.10 0.30 -0.51 4.01 3.76 2ic3A1 LEU 214 H 0.08 0.14 0.08 -0.55 8.37 8.12 2ic3A1 LEU 214 HA 0.09 0.12 0.91 -0.75 4.35 4.72 2ic3A1 LEU 214 HB2 0.08 -0.03 -0.26 -0.04 1.64 1.38 2ic3A1 LEU 214 HB3 0.10 -0.21 0.12 -0.04 1.64 1.61 2ic3A1 LEU 214 HG 0.15 0.45 -0.39 -0.04 1.64 1.81 2ic3A1 LEU 214 HD13 0.10 -0.07 -0.01 -0.04 0.93 0.92 2ic3A1 LEU 214 HD23 0.17 0.03 0.10 -0.04 0.89 1.14 2ic3A1 THR 215 H 0.07 0.02 0.11 -0.55 8.28 7.94 2ic3A1 THR 215 HA 0.04 0.20 0.62 -0.75 4.39 4.49 2ic3A1 THR 215 HB 0.04 -0.11 -0.01 -0.04 4.32 4.20 2ic3A1 THR 215 HG23 0.03 0.02 -0.13 -0.04 1.22 1.09 2ic3A1 THR 216 H 0.02 0.23 0.00 -0.55 8.28 7.99 2ic3A1 THR 216 HA 0.01 0.15 0.54 -0.75 4.39 4.33 2ic3A1 THR 216 HB 0.01 -0.04 -0.06 -0.04 4.32 4.18 2ic3A1 THR 216 HG23 -0.00 -0.05 -0.04 -0.04 1.22 1.09 2ic3A1 PRO 217 HA 0.02 0.01 0.41 -0.51 4.44 4.37 2ic3A1 PRO 217 HB2 0.02 0.05 0.08 -0.04 2.28 2.39 2ic3A1 PRO 217 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 2ic3A1 PRO 217 HG2 0.02 0.12 0.15 -0.04 2.03 2.27 2ic3A1 PRO 217 HG3 0.02 0.03 0.17 -0.04 2.03 2.21 2ic3A1 PRO 217 HD2 0.01 0.18 0.28 -0.04 3.68 4.10 2ic3A1 PRO 217 HD3 0.01 0.05 0.22 -0.04 3.65 3.89 2ic3A1 ASP 218 H 0.02 0.24 -0.27 -0.55 8.40 7.84 2ic3A1 ASP 218 HA 0.02 0.11 0.51 -0.75 4.63 4.52 2ic3A1 LYS 219 H 0.02 0.16 0.11 -0.55 8.42 8.16 2ic3A1 LYS 219 HA 0.01 0.13 0.44 -0.75 4.32 4.15 2ic3A1 LYS 219 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 2ic3A1 LYS 219 HB3 0.02 0.01 0.21 -0.04 1.79 2.00 2ic3A1 LYS 219 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 2ic3A1 LYS 219 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2ic3A1 LYS 219 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2ic3A1 LYS 219 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 2ic3A1 LYS 219 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 2ic3A1 LYS 219 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2ic3A1 LYS 220 H 0.03 0.04 -1.79 -0.55 8.42 6.14 2ic3A1 LYS 220 HA 0.05 0.01 0.42 -0.75 4.32 4.05 2ic3A1 LYS 220 HB2 0.07 -0.17 0.11 -0.04 1.87 1.84 2ic3A1 LYS 220 HB3 0.04 -0.10 -0.02 -0.04 1.79 1.67 2ic3A1 LYS 220 HG2 0.03 -0.10 -0.02 -0.04 1.46 1.33 2ic3A1 LYS 220 HG3 0.04 0.61 -0.10 -0.04 1.46 1.96 2ic3A1 LYS 220 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.58 2ic3A1 LYS 220 HD3 0.04 -0.08 -0.06 -0.04 1.68 1.54 2ic3A1 LYS 220 HE2 0.03 -0.13 0.01 -0.04 2.99 2.86 2ic3A1 LYS 220 HE3 0.04 0.16 0.05 -0.04 2.99 3.19 2ic3A1 HIS 221 H 0.15 -0.01 0.09 -0.55 8.41 8.09 2ic3A1 HIS 221 HA 0.02 0.08 0.46 -0.75 4.63 4.44 2ic3A1 HIS 221 HB2 0.02 -0.02 0.13 -0.04 3.26 3.35 2ic3A1 HIS 221 HB3 0.02 0.06 0.06 -0.04 3.20 3.31 2ic3A1 HIS 221 HD2 0.03 0.04 0.03 -0.04 6.97 7.02 2ic3A1 HIS 221 HE1 0.05 -0.01 0.03 -0.04 7.75 7.78 2ic3A1 GLN 222 H -0.13 0.01 0.11 -0.55 8.47 7.92 2ic3A1 GLN 222 HA 0.02 0.22 1.01 -0.75 4.36 4.87 2ic3A1 GLN 222 HB2 -0.07 -0.19 0.11 -0.04 2.15 1.96 2ic3A1 GLN 222 HB3 -0.03 0.09 0.01 -0.04 2.02 2.04 2ic3A1 GLN 222 HG2 -0.05 0.26 -0.34 -0.04 2.40 2.22 2ic3A1 GLN 222 HG3 -0.16 -0.33 -0.68 -0.04 2.39 1.17 2ic3A1 GLN 222 HE21 -0.11 -0.08 -0.23 -0.04 6.97 6.51 2ic3A1 GLN 222 HE22 -0.08 0.16 -0.09 -0.04 7.69 7.63 2ic3A1 LYS 223 H 0.00 -0.00 0.21 -0.55 8.42 8.08 2ic3A1 LYS 223 HA 0.14 0.07 0.44 -0.75 4.32 4.22 2ic3A1 LYS 223 HB2 0.17 0.03 0.25 -0.04 1.87 2.28 2ic3A1 LYS 223 HB3 0.13 -0.07 0.34 -0.04 1.79 2.15 2ic3A1 LYS 223 HG2 0.08 -0.15 0.14 -0.04 1.46 1.48 2ic3A1 LYS 223 HG3 0.09 0.05 -0.14 -0.04 1.46 1.42 2ic3A1 LYS 223 HD2 0.10 0.08 0.11 -0.04 1.69 1.94 2ic3A1 LYS 223 HD3 0.14 0.12 0.15 -0.04 1.68 2.04 2ic3A1 LYS 223 HE2 0.15 -0.09 0.06 -0.04 2.99 3.07 2ic3A1 LYS 223 HE3 0.12 0.02 0.04 -0.04 2.99 3.13 2ic3A1 GLU 224 H -0.05 0.10 0.04 -0.55 8.60 8.13 2ic3A1 GLU 224 HA -0.06 0.06 0.35 -0.75 4.29 3.89 2ic3A1 GLU 224 HB2 0.02 0.17 0.00 -0.04 2.09 2.24 2ic3A1 GLU 224 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.99 2ic3A1 GLU 224 HG2 -0.06 0.05 0.07 -0.04 2.34 2.36 2ic3A1 GLU 224 HG3 -0.02 0.00 0.07 -0.04 2.34 2.35 2ic3A1 PRO 225 HA -0.91 0.09 0.35 -0.51 4.44 3.46 2ic3A1 PRO 225 HB2 -0.01 0.12 -0.00 -0.04 2.28 2.34 2ic3A1 PRO 225 HB3 -0.25 -0.00 0.00 -0.04 2.02 1.73 2ic3A1 PRO 225 HG2 -0.02 0.03 0.12 -0.04 2.03 2.12 2ic3A1 PRO 225 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2ic3A1 PRO 225 HD2 -0.06 0.10 0.11 -0.04 3.68 3.79 2ic3A1 PRO 225 HD3 -0.08 -0.12 0.17 -0.04 3.65 3.58 2ic3A1 PRO 226 HA 0.01 0.45 0.30 -0.51 4.44 4.68 2ic3A1 PRO 226 HB2 0.05 0.03 -0.14 -0.04 2.28 2.18 2ic3A1 PRO 226 HB3 0.02 0.00 -0.17 -0.04 2.02 1.83 2ic3A1 PRO 226 HG2 0.08 0.02 -0.07 -0.04 2.03 2.02 2ic3A1 PRO 226 HG3 0.28 0.01 -0.02 -0.04 2.03 2.26 2ic3A1 PRO 226 HD2 0.07 0.14 0.32 -0.04 3.68 4.17 2ic3A1 PRO 226 HD3 0.29 0.03 0.20 -0.04 3.65 4.13 2ic3A1 PHE 227 H 0.25 0.02 0.27 -0.55 8.34 8.32 2ic3A1 PHE 227 HA 0.14 0.33 1.09 -0.75 4.62 5.43 2ic3A1 PHE 227 HB2 0.24 -0.01 0.04 -0.04 3.15 3.37 2ic3A1 PHE 227 HB3 0.27 -0.02 -0.10 -0.04 3.06 3.17 2ic3A1 PHE 227 HD2 0.14 0.05 -0.02 -0.04 7.28 7.40 2ic3A1 PHE 227 HE2 0.04 0.01 -0.14 -0.04 7.38 7.25 2ic3A1 PHE 227 HZ -0.00 -0.09 -0.21 -0.04 7.32 6.98 2ic3A1 LEU 228 H 0.38 0.21 0.09 -0.55 8.37 8.51 2ic3A1 LEU 228 HA 0.23 0.31 0.82 -0.75 4.35 4.96 2ic3A1 LEU 228 HB2 0.17 -0.03 0.26 -0.04 1.64 2.00 2ic3A1 LEU 228 HB3 0.11 -0.03 0.09 -0.04 1.64 1.77 2ic3A1 LEU 228 HG 0.14 0.03 -0.03 -0.04 1.64 1.74 2ic3A1 LEU 228 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 2ic3A1 LEU 228 HD23 0.11 0.04 -0.20 -0.04 0.89 0.80 2ic3A1 TRP 229 H 0.43 0.71 0.08 -0.55 7.97 8.65 2ic3A1 TRP 229 HA 0.13 0.12 0.96 -0.75 4.62 5.07 2ic3A1 TRP 229 HB2 0.20 -0.02 -0.16 -0.04 3.23 3.21 2ic3A1 TRP 229 HB3 0.16 0.07 0.00 -0.04 3.23 3.42 2ic3A1 TRP 229 HD1 0.24 -0.02 0.04 -0.04 7.22 7.44 2ic3A1 TRP 229 HE1 0.02 -0.03 0.02 -0.04 10.20 10.17 2ic3A1 TRP 229 HE3 0.08 -0.02 -0.14 -0.04 7.59 7.47 2ic3A1 TRP 229 HZ2 -0.59 -0.03 -0.02 -0.04 7.44 6.76 2ic3A1 TRP 229 HZ3 -0.21 0.22 -0.07 -0.04 7.13 7.02 2ic3A1 TRP 229 HH2 -0.26 0.03 0.00 -0.04 7.19 6.92 2ic3A1 MET 230 H -0.48 0.16 0.11 -0.55 8.47 7.71 2ic3A1 MET 230 HA -0.41 0.01 0.34 -0.75 4.52 3.70 2ic3A1 MET 230 HB2 -1.13 0.14 -0.08 -0.04 2.15 1.04 2ic3A1 MET 230 HB3 -0.57 0.03 0.15 -0.04 2.03 1.59 2ic3A1 MET 230 HG2 -2.86 -0.05 -0.03 -0.04 2.63 -0.35 2ic3A1 MET 230 HG3 -1.74 0.04 -0.00 -0.04 2.56 0.81 2ic3A1 MET 230 HE3 -0.26 0.01 0.02 -0.04 2.10 1.83 2ic3A1 GLY 231 H -0.18 -0.00 -0.30 -0.55 8.43 7.40 2ic3A1 GLY 231 HA2 -0.31 -0.07 0.27 -0.51 4.01 3.39 2ic3A1 GLY 231 HA3 -0.77 0.07 0.39 -0.51 4.01 3.20 2ic3A1 TYR 232 H 0.21 0.50 -0.20 -0.55 8.29 8.26 2ic3A1 TYR 232 HA 0.47 0.34 1.25 -0.75 4.56 5.86 2ic3A1 TYR 232 HB2 0.47 0.06 0.06 -0.04 3.06 3.60 2ic3A1 TYR 232 HB3 0.43 -0.05 0.01 -0.04 2.98 3.32 2ic3A1 TYR 232 HD2 0.43 -0.00 -0.01 -0.04 7.15 7.52 2ic3A1 TYR 232 HE2 -0.02 -0.05 -0.02 -0.04 6.85 6.72 2ic3A1 GLU 233 H 0.52 0.62 0.41 -0.55 8.60 9.60 2ic3A1 GLU 233 HA 0.23 0.49 1.05 -0.75 4.29 5.31 2ic3A1 GLU 233 HB2 0.21 -0.03 -0.13 -0.04 2.09 2.10 2ic3A1 GLU 233 HB3 0.18 -0.14 0.02 -0.04 1.99 2.00 2ic3A1 GLU 233 HG2 -0.07 -0.04 -0.17 -0.04 2.34 2.02 2ic3A1 GLU 233 HG3 0.12 0.04 -0.07 -0.04 2.34 2.40 2ic3A1 LEU 234 H 0.26 0.09 0.23 -0.55 8.37 8.40 2ic3A1 LEU 234 HA 0.20 0.32 1.28 -0.75 4.35 5.40 2ic3A1 LEU 234 HB2 0.43 -0.14 0.22 -0.04 1.64 2.10 2ic3A1 LEU 234 HB3 0.34 0.21 0.08 -0.04 1.64 2.23 2ic3A1 LEU 234 HG 0.39 -0.07 -0.18 -0.04 1.64 1.75 2ic3A1 LEU 234 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.83 2ic3A1 LEU 234 HD23 0.28 0.04 -0.12 -0.04 0.89 1.04 2ic3A1 HIS 235 H -0.10 0.41 0.07 -0.55 8.41 8.25 2ic3A1 HIS 235 HA 0.10 0.05 0.57 -0.75 4.63 4.60 2ic3A1 HIS 235 HB2 -0.03 -0.00 -0.04 -0.04 3.26 3.15 2ic3A1 HIS 235 HB3 0.04 -0.03 0.10 -0.04 3.20 3.26 2ic3A1 HIS 235 HD2 -0.21 0.01 -0.22 -0.04 6.97 6.50 2ic3A1 HIS 235 HE1 0.14 -0.01 -0.11 -0.04 7.75 7.72 2ic3A1 PRO 236 HA 0.18 0.24 0.84 -0.51 4.44 5.18 2ic3A1 PRO 236 HB2 0.04 -0.27 0.30 -0.04 2.28 2.31 2ic3A1 PRO 236 HB3 0.09 0.24 0.21 -0.04 2.02 2.52 2ic3A1 PRO 236 HG2 0.07 0.01 0.08 -0.04 2.03 2.15 2ic3A1 PRO 236 HG3 0.12 0.09 -0.10 -0.04 2.03 2.10 2ic3A1 PRO 236 HD2 0.09 0.06 0.16 -0.04 3.68 3.94 2ic3A1 PRO 236 HD3 0.16 0.11 0.06 -0.04 3.65 3.94 2ic3A1 ASP 237 H -0.01 0.10 0.12 -0.55 8.40 8.05 2ic3A1 ASP 237 HA -0.16 0.03 0.29 -0.75 4.63 4.04 2ic3A1 ASP 237 HB2 -0.02 -0.04 0.15 -0.04 2.71 2.76 2ic3A1 ASP 237 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.71 2ic3A1 LYS 238 H -0.28 0.65 -1.03 -0.55 8.42 7.21 2ic3A1 LYS 238 HA -0.30 0.49 0.67 -0.75 4.32 4.43 2ic3A1 LYS 238 HB2 -0.74 -0.05 -0.13 -0.04 1.87 0.91 2ic3A1 LYS 238 HB3 -0.67 0.10 0.01 -0.04 1.79 1.19 2ic3A1 LYS 238 HG2 -0.10 -0.04 -0.87 -0.04 1.46 0.40 2ic3A1 LYS 238 HG3 0.05 -0.13 -0.34 -0.04 1.46 1.00 2ic3A1 LYS 238 HD2 -0.12 -0.07 -0.12 -0.04 1.69 1.34 2ic3A1 LYS 238 HD3 0.08 0.02 -0.14 -0.04 1.68 1.60 2ic3A1 LYS 238 HE2 0.24 0.10 -0.10 -0.04 2.99 3.19 2ic3A1 LYS 238 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.82 2ic3A1 TRP 239 H -0.43 0.36 0.33 -0.55 7.97 7.68 2ic3A1 TRP 239 HA 0.01 0.34 0.83 -0.75 4.62 5.05 2ic3A1 TRP 239 HB2 0.19 -0.06 0.10 -0.04 3.23 3.41 2ic3A1 TRP 239 HB3 0.26 0.12 -0.17 -0.04 3.23 3.39 2ic3A1 TRP 239 HD1 0.13 0.08 -0.52 -0.04 7.22 6.87 2ic3A1 TRP 239 HE1 0.19 0.18 0.01 -0.04 10.20 10.54 2ic3A1 TRP 239 HE3 0.23 0.02 -0.13 -0.04 7.59 7.66 2ic3A1 TRP 239 HZ2 0.18 0.31 0.18 -0.04 7.44 8.07 2ic3A1 TRP 239 HZ3 0.25 0.00 -0.07 -0.04 7.13 7.27 2ic3A1 TRP 239 HH2 0.24 0.01 -0.04 -0.04 7.19 7.36 2ic3A1 THR 240 H 0.35 0.50 0.42 -0.55 8.28 8.99 2ic3A1 THR 240 HA -0.08 0.09 0.45 -0.75 4.39 4.10 2ic3A1 THR 240 HB 0.15 0.13 0.05 -0.04 4.32 4.60 2ic3A1 THR 240 HG23 0.27 -0.01 -0.14 -0.04 1.22 1.31 2ic3A1 VAL 241 H 0.25 0.34 0.23 -0.55 8.24 8.51 2ic3A1 VAL 241 HA 0.23 0.03 0.53 -0.75 4.13 4.16 2ic3A1 VAL 241 HB 0.51 0.27 -0.01 -0.04 2.12 2.85 2ic3A1 VAL 241 HG13 0.71 -0.02 -0.12 -0.04 0.97 1.50 2ic3A1 VAL 241 HG23 0.03 -0.04 0.03 -0.04 0.95 0.93 2ic3A1 GLN 242 H 0.08 0.12 0.14 -0.55 8.47 8.26 2ic3A1 GLN 242 HA 0.09 0.25 0.90 -0.75 4.36 4.85 2ic3A1 GLN 242 HB2 0.09 -0.01 -0.20 -0.04 2.15 1.99 2ic3A1 GLN 242 HB3 0.05 -0.02 -0.05 -0.04 2.02 1.96 2ic3A1 GLN 242 HG2 0.04 -0.06 0.14 -0.04 2.40 2.47 2ic3A1 GLN 242 HG3 0.07 0.11 0.14 -0.04 2.39 2.68 2ic3A1 GLN 242 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 2ic3A1 GLN 242 HE22 0.03 0.03 0.04 -0.04 7.69 7.75 2ic3A1 PRO 243 HA -0.05 0.08 0.32 -0.51 4.44 4.28 2ic3A1 PRO 243 HB2 -0.20 0.05 0.16 -0.04 2.28 2.25 2ic3A1 PRO 243 HB3 -0.12 0.01 0.13 -0.04 2.02 2.01 2ic3A1 PRO 243 HG2 -0.14 0.05 0.07 -0.04 2.03 1.96 2ic3A1 PRO 243 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2ic3A1 PRO 243 HD2 -0.07 0.23 0.13 -0.04 3.68 3.92 2ic3A1 PRO 243 HD3 0.01 -0.10 0.23 -0.04 3.65 3.74 2ic3A1 ILE 244 H -0.03 0.99 0.39 -0.55 8.25 9.05 2ic3A1 ILE 244 HA -0.07 0.09 0.65 -0.75 4.18 4.09 2ic3A1 ILE 244 HB -0.03 0.08 0.19 -0.04 1.89 2.08 2ic3A1 ILE 244 HG12 -0.10 -0.03 -0.14 -0.04 1.49 1.18 2ic3A1 ILE 244 HG13 -0.05 -0.06 -0.32 -0.04 1.21 0.73 2ic3A1 ILE 244 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.64 2ic3A1 ILE 244 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 2ic3A1 VAL 245 H -0.06 0.30 0.01 -0.55 8.24 7.94 2ic3A1 VAL 245 HA -0.02 0.15 0.75 -0.75 4.13 4.26 2ic3A1 VAL 245 HB -0.03 -0.03 0.18 -0.04 2.12 2.19 2ic3A1 VAL 245 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2ic3A1 VAL 245 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 2ic3A1 LEU 246 H -0.01 0.27 -0.14 -0.55 8.37 7.94 2ic3A1 LEU 246 HA -0.02 0.23 1.02 -0.75 4.35 4.83 2ic3A1 LEU 246 HB2 -0.04 -0.05 -0.11 -0.04 1.64 1.41 2ic3A1 LEU 246 HB3 -0.01 0.04 0.06 -0.04 1.64 1.68 2ic3A1 LEU 246 HG -0.06 0.07 -0.08 -0.04 1.64 1.53 2ic3A1 LEU 246 HD13 -0.09 -0.00 0.03 -0.04 0.93 0.83 2ic3A1 LEU 246 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 2ic3A1 PRO 247 HA 0.16 -0.10 0.40 -0.51 4.44 4.39 2ic3A1 PRO 247 HB2 0.18 0.06 0.12 -0.04 2.28 2.60 2ic3A1 PRO 247 HB3 0.59 -0.05 0.10 -0.04 2.02 2.62 2ic3A1 PRO 247 HG2 0.04 0.06 0.11 -0.04 2.03 2.20 2ic3A1 PRO 247 HG3 0.11 0.00 0.08 -0.04 2.03 2.18 2ic3A1 PRO 247 HD2 -0.04 0.09 0.24 -0.04 3.68 3.93 2ic3A1 PRO 247 HD3 0.01 0.49 0.29 -0.04 3.65 4.39 2ic3A1 GLU 248 H 0.15 0.09 0.16 -0.55 8.60 8.46 2ic3A1 GLU 248 HA 0.23 0.20 0.70 -0.75 4.29 4.67 2ic3A1 GLU 248 HB2 0.06 -0.06 0.06 -0.04 2.09 2.12 2ic3A1 GLU 248 HB3 0.05 -0.03 0.16 -0.04 1.99 2.13 2ic3A1 GLU 248 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 2ic3A1 GLU 248 HG3 0.09 0.16 -0.18 -0.04 2.34 2.37 2ic3A1 LYS 249 H 0.25 -0.02 -0.06 -0.55 8.42 8.03 2ic3A1 LYS 249 HA -0.14 0.02 0.47 -0.75 4.32 3.92 2ic3A1 LYS 249 HB2 0.04 -0.07 0.11 -0.04 1.87 1.91 2ic3A1 LYS 249 HB3 -0.14 0.16 0.04 -0.04 1.79 1.81 2ic3A1 LYS 249 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2ic3A1 LYS 249 HG3 -0.25 -0.09 -0.06 -0.04 1.46 1.02 2ic3A1 LYS 249 HD2 -0.05 0.03 0.04 -0.04 1.69 1.67 2ic3A1 LYS 249 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 2ic3A1 LYS 249 HE2 -0.13 -0.03 0.12 -0.04 2.99 2.91 2ic3A1 LYS 249 HE3 -0.16 -0.23 0.26 -0.04 2.99 2.82 2ic3A1 ASP 250 H -0.25 0.04 0.16 -0.55 8.40 7.80 2ic3A1 ASP 250 HA -0.39 0.09 0.37 -0.75 4.63 3.95 2ic3A1 ASP 250 HB2 -0.17 0.03 0.15 -0.04 2.71 2.68 2ic3A1 ASP 250 HB3 -0.19 -0.14 0.20 -0.04 2.70 2.52 2ic3A1 SER 251 H -0.29 -0.02 0.00 -0.55 8.46 7.61 2ic3A1 SER 251 HA -0.23 0.15 0.59 -0.75 4.49 4.25 2ic3A1 SER 251 HB2 -0.11 0.01 0.03 -0.04 3.95 3.84 2ic3A1 SER 251 HB3 -0.11 -0.02 -0.01 -0.04 3.93 3.74 2ic3A1 TRP 252 H 0.08 0.17 0.00 -0.55 7.97 7.68 2ic3A1 TRP 252 HA -0.01 0.05 0.50 -0.75 4.62 4.41 2ic3A1 TRP 252 HB2 -0.01 -0.04 -0.04 -0.04 3.23 3.11 2ic3A1 TRP 252 HB3 -0.01 -0.01 -0.15 -0.04 3.23 3.02 2ic3A1 TRP 252 HD1 -0.01 -0.13 0.11 -0.04 7.22 7.14 2ic3A1 TRP 252 HE1 -0.01 -0.25 -0.05 -0.04 10.20 9.85 2ic3A1 TRP 252 HE3 -0.00 -0.13 -0.07 -0.04 7.59 7.34 2ic3A1 TRP 252 HZ2 -0.01 0.05 -0.28 -0.04 7.44 7.17 2ic3A1 TRP 252 HZ3 -0.00 -0.11 -0.06 -0.04 7.13 6.91 2ic3A1 TRP 252 HH2 -0.01 -0.03 -0.08 -0.04 7.19 7.04 2ic3A1 THR 253 H 0.17 0.13 0.09 -0.55 8.28 8.12 2ic3A1 THR 253 HA 0.09 0.41 0.98 -0.75 4.39 5.11 2ic3A1 THR 253 HB 0.04 -0.16 0.22 -0.04 4.32 4.39 2ic3A1 THR 253 HG23 0.05 0.04 -0.12 -0.04 1.22 1.15 2ic3A1 VAL 254 H 0.04 0.24 0.11 -0.55 8.24 8.09 2ic3A1 VAL 254 HA 0.01 0.05 0.30 -0.75 4.13 3.74 2ic3A1 VAL 254 HB 0.01 0.06 0.09 -0.04 2.12 2.25 2ic3A1 VAL 254 HG13 0.00 0.01 -0.08 -0.04 0.97 0.87 2ic3A1 VAL 254 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2ic3A1 ASN 255 H 0.02 0.50 -0.15 -0.55 8.53 8.36 2ic3A1 ASN 255 HA 0.00 0.04 0.52 -0.75 4.76 4.56 2ic3A1 ASN 255 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 2ic3A1 ASN 255 HB3 0.02 -0.01 0.10 -0.04 2.79 2.87 2ic3A1 ASN 255 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 2ic3A1 ASN 255 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 2ic3A1 ASP 256 H 0.05 0.55 0.07 -0.55 8.40 8.52 2ic3A1 ASP 256 HA -0.00 0.11 0.66 -0.75 4.63 4.64 2ic3A1 ASP 256 HB2 0.09 0.05 0.17 -0.04 2.71 2.98 2ic3A1 ASP 256 HB3 0.08 -0.04 0.11 -0.04 2.70 2.81 2ic3A1 ILE 257 H -0.02 0.36 -0.81 -0.55 8.25 7.23 2ic3A1 ILE 257 HA -0.18 0.15 0.70 -0.75 4.18 4.10 2ic3A1 ILE 257 HB -0.02 -0.09 -0.15 -0.04 1.89 1.59 2ic3A1 ILE 257 HG12 -0.12 -0.04 0.02 -0.04 1.49 1.31 2ic3A1 ILE 257 HG13 -0.12 0.02 -0.10 -0.04 1.21 0.97 2ic3A1 ILE 257 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.78 2ic3A1 ILE 257 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2ic3A1 GLN 258 H -0.03 0.74 0.27 -0.55 8.47 8.91 2ic3A1 GLN 258 HA -0.03 0.02 0.44 -0.75 4.36 4.04 2ic3A1 GLN 258 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 2ic3A1 GLN 258 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 2ic3A1 GLN 258 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.36 2ic3A1 GLN 258 HG3 -0.01 0.38 0.06 -0.04 2.39 2.79 2ic3A1 GLN 258 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2ic3A1 GLN 258 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2ic3A1 LYS 259 H -0.04 0.37 -0.11 -0.55 8.42 8.08 2ic3A1 LYS 259 HA -0.04 0.09 0.40 -0.75 4.32 4.01 2ic3A1 LYS 259 HB2 -0.04 -0.05 0.03 -0.04 1.87 1.77 2ic3A1 LYS 259 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 2ic3A1 LYS 259 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.36 2ic3A1 LYS 259 HG3 -0.02 0.15 0.08 -0.04 1.46 1.63 2ic3A1 LYS 259 HD2 -0.05 0.03 -0.00 -0.04 1.69 1.62 2ic3A1 LYS 259 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2ic3A1 LYS 259 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2ic3A1 LYS 259 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 2ic3A1 LEU 260 H -0.09 -0.05 -0.82 -0.55 8.37 6.86 2ic3A1 LEU 260 HA -0.13 0.07 0.34 -0.75 4.35 3.87 2ic3A1 LEU 260 HB2 -0.25 0.24 0.16 -0.04 1.64 1.75 2ic3A1 LEU 260 HB3 -0.17 0.22 0.25 -0.04 1.64 1.90 2ic3A1 LEU 260 HG -0.22 -0.08 -0.09 -0.04 1.64 1.21 2ic3A1 LEU 260 HD13 -0.28 0.01 0.04 -0.04 0.93 0.66 2ic3A1 LEU 260 HD23 -0.55 -0.00 0.05 -0.04 0.89 0.34 2ic3A1 VAL 261 H -0.08 0.78 0.00 -0.55 8.24 8.39 2ic3A1 VAL 261 HA -0.05 -0.04 0.39 -0.75 4.13 3.67 2ic3A1 VAL 261 HB -0.02 -0.02 -0.02 -0.04 2.12 2.01 2ic3A1 VAL 261 HG13 -0.05 0.00 -0.06 -0.04 0.97 0.82 2ic3A1 VAL 261 HG23 -0.03 0.05 0.18 -0.04 0.95 1.10 2ic3A1 GLY 262 H -0.02 0.62 0.03 -0.55 8.43 8.50 2ic3A1 GLY 262 HA2 0.02 -0.05 0.24 -0.51 4.01 3.71 2ic3A1 GLY 262 HA3 -0.01 0.07 0.29 -0.51 4.01 3.86 2ic3A1 LYS 263 H -0.03 0.36 -0.93 -0.55 8.42 7.26 2ic3A1 LYS 263 HA -0.01 0.08 0.68 -0.75 4.32 4.31 2ic3A1 LYS 263 HB2 -0.06 0.17 0.17 -0.04 1.87 2.11 2ic3A1 LYS 263 HB3 -0.06 -0.10 -0.03 -0.04 1.79 1.56 2ic3A1 LYS 263 HG2 -0.10 -0.07 -0.04 -0.04 1.46 1.20 2ic3A1 LYS 263 HG3 -0.07 0.21 0.02 -0.04 1.46 1.58 2ic3A1 LYS 263 HD2 -0.07 0.03 -0.04 -0.04 1.69 1.58 2ic3A1 LYS 263 HD3 -0.10 0.00 0.02 -0.04 1.68 1.56 2ic3A1 LYS 263 HE2 -0.12 -0.03 0.01 -0.04 2.99 2.81 2ic3A1 LYS 263 HE3 -0.07 -0.05 0.00 -0.04 2.99 2.83 2ic3A1 LEU 264 H -0.02 0.54 0.23 -0.55 8.37 8.58 2ic3A1 LEU 264 HA -0.01 0.05 0.54 -0.75 4.35 4.18 2ic3A1 LEU 264 HB2 -0.02 0.04 0.18 -0.04 1.64 1.79 2ic3A1 LEU 264 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.47 2ic3A1 LEU 264 HG -0.06 0.13 0.08 -0.04 1.64 1.74 2ic3A1 LEU 264 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2ic3A1 LEU 264 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2ic3A1 ASN 265 H 0.03 0.66 -0.07 -0.55 8.53 8.61 2ic3A1 ASN 265 HA 0.04 -0.05 0.21 -0.75 4.76 4.21 2ic3A1 ASN 265 HB2 0.05 0.12 -0.28 -0.04 2.88 2.73 2ic3A1 ASN 265 HB3 0.06 0.02 -0.04 -0.04 2.79 2.79 2ic3A1 ASN 265 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.83 2ic3A1 ASN 265 HD22 0.01 0.02 -0.28 -0.04 7.74 7.45 2ic3A1 TRP 266 H 0.21 0.10 -1.48 -0.55 7.97 6.25 2ic3A1 TRP 266 HA 0.03 0.13 0.80 -0.75 4.62 4.82 2ic3A1 TRP 266 HB2 -0.04 0.01 0.03 -0.04 3.23 3.19 2ic3A1 TRP 266 HB3 -0.05 0.24 0.12 -0.04 3.23 3.50 2ic3A1 TRP 266 HD1 -0.02 -0.00 -0.46 -0.04 7.22 6.69 2ic3A1 TRP 266 HE1 -0.01 -0.02 -0.08 -0.04 10.20 10.04 2ic3A1 TRP 266 HE3 -0.08 -0.02 0.01 -0.04 7.59 7.45 2ic3A1 TRP 266 HZ2 -1.06 0.29 -0.05 -0.04 7.44 6.58 2ic3A1 TRP 266 HZ3 -0.20 -0.06 0.00 -0.04 7.13 6.83 2ic3A1 TRP 266 HH2 -1.14 0.31 0.09 -0.04 7.19 6.41 2ic3A1 ALA 267 H 0.21 0.29 0.22 -0.55 8.40 8.57 2ic3A1 ALA 267 HA 0.19 0.05 0.42 -0.75 4.34 4.24 2ic3A1 ALA 267 HB3 -0.14 0.00 0.16 -0.04 1.41 1.39 2ic3A1 SER 268 H 0.06 0.89 -0.12 -0.55 8.46 8.75 2ic3A1 SER 268 HA 0.05 -0.08 0.20 -0.75 4.49 3.90 2ic3A1 SER 268 HB2 0.01 -0.12 -0.08 -0.04 3.95 3.71 2ic3A1 SER 268 HB3 0.03 -0.05 -0.08 -0.04 3.93 3.79 2ic3A1 GLN 269 H -0.03 0.31 -0.45 -0.55 8.47 7.75 2ic3A1 GLN 269 HA 0.05 0.31 0.44 -0.75 4.36 4.42 2ic3A1 GLN 269 HB2 0.31 -0.06 0.18 -0.04 2.15 2.54 2ic3A1 GLN 269 HB3 0.02 -0.06 0.13 -0.04 2.02 2.07 2ic3A1 GLN 269 HG2 -0.29 0.50 0.09 -0.04 2.40 2.67 2ic3A1 GLN 269 HG3 0.19 -0.04 -0.13 -0.04 2.39 2.36 2ic3A1 GLN 269 HE21 -1.05 -0.04 0.03 -0.04 6.97 5.87 2ic3A1 GLN 269 HE22 -0.84 0.02 0.09 -0.04 7.69 6.92 2ic3A1 ILE 270 H 0.17 0.49 -0.14 -0.55 8.25 8.22 2ic3A1 ILE 270 HA 0.04 0.07 0.80 -0.75 4.18 4.34 2ic3A1 ILE 270 HB -0.17 0.03 -0.22 -0.04 1.89 1.50 2ic3A1 ILE 270 HG12 -0.65 0.03 -0.08 -0.04 1.49 0.75 2ic3A1 ILE 270 HG13 -0.32 -0.07 -0.07 -0.04 1.21 0.71 2ic3A1 ILE 270 HG23 0.07 0.00 -0.08 -0.04 0.93 0.88 2ic3A1 ILE 270 HD13 -0.15 0.03 -0.10 -0.04 0.88 0.62 2ic3A1 TYR 271 H 0.30 0.31 0.04 -0.55 8.29 8.40 2ic3A1 TYR 271 HA -0.00 0.23 0.77 -0.75 4.56 4.81 2ic3A1 TYR 271 HB2 0.02 -0.07 -0.03 -0.04 3.06 2.94 2ic3A1 TYR 271 HB3 0.01 -0.05 -0.15 -0.04 2.98 2.75 2ic3A1 TYR 271 HD2 0.02 0.01 -0.17 -0.04 7.15 6.97 2ic3A1 TYR 271 HE2 0.03 0.14 0.01 -0.04 6.85 6.98 2ic3A1 PRO 272 HA 0.03 0.10 0.40 -0.51 4.44 4.47 2ic3A1 PRO 272 HB2 0.02 -0.01 0.22 -0.04 2.28 2.46 2ic3A1 PRO 272 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2ic3A1 PRO 272 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 2ic3A1 PRO 272 HG3 -0.00 0.06 -0.06 -0.04 2.03 1.99 2ic3A1 PRO 272 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 2ic3A1 PRO 272 HD3 -0.13 0.51 0.37 -0.04 3.65 4.36 2ic3A1 GLY 273 H 0.05 0.32 0.24 -0.55 8.43 8.49 2ic3A1 GLY 273 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2ic3A1 GLY 273 HA3 0.04 0.18 0.71 -0.51 4.01 4.43 2ic3A1 ILE 274 H 0.06 0.23 0.02 -0.55 8.25 8.01 2ic3A1 ILE 274 HA 0.02 -0.02 0.34 -0.75 4.18 3.76 2ic3A1 ILE 274 HB 0.03 0.03 0.00 -0.04 1.89 1.91 2ic3A1 ILE 274 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.38 2ic3A1 ILE 274 HG13 0.07 0.06 -0.06 -0.04 1.21 1.24 2ic3A1 ILE 274 HG23 -0.00 -0.04 -0.23 -0.04 0.93 0.62 2ic3A1 ILE 274 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.71 2ic3A1 LYS 275 H -0.00 0.17 0.22 -0.55 8.42 8.25 2ic3A1 LYS 275 HA 0.00 0.12 0.75 -0.75 4.32 4.44 2ic3A1 LYS 275 HB2 -0.01 -0.07 -0.00 -0.04 1.87 1.75 2ic3A1 LYS 275 HB3 -0.01 -0.12 0.07 -0.04 1.79 1.69 2ic3A1 LYS 275 HG2 -0.00 0.22 -0.22 -0.04 1.46 1.42 2ic3A1 LYS 275 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 2ic3A1 LYS 275 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2ic3A1 LYS 275 HD3 -0.02 -0.11 -0.06 -0.04 1.68 1.45 2ic3A1 LYS 275 HE2 -0.01 0.12 -0.03 -0.04 2.99 3.03 2ic3A1 LYS 275 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2ic3A1 VAL 276 H -0.01 0.01 0.11 -0.55 8.24 7.80 2ic3A1 VAL 276 HA -0.03 0.10 0.54 -0.75 4.13 3.98 2ic3A1 VAL 276 HB -0.01 0.03 -0.16 -0.04 2.12 1.94 2ic3A1 VAL 276 HG13 -0.03 -0.00 0.04 -0.04 0.97 0.94 2ic3A1 VAL 276 HG23 -0.02 0.00 -0.45 -0.04 0.95 0.45 2ic3A1 ARG 277 H -0.01 0.04 0.09 -0.55 8.46 8.03 2ic3A1 ARG 277 HA -0.01 0.16 0.35 -0.75 4.34 4.08 2ic3A1 ARG 277 HB2 -0.00 0.03 0.05 -0.04 1.90 1.93 2ic3A1 ARG 277 HB3 -0.01 -0.10 0.12 -0.04 1.80 1.78 2ic3A1 ARG 277 HG2 -0.01 0.01 -0.40 -0.04 1.67 1.23 2ic3A1 ARG 277 HG3 -0.00 0.06 -0.09 -0.04 1.67 1.60 2ic3A1 ARG 277 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 2ic3A1 ARG 277 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.05 2ic3A1 GLN 278 H -0.01 0.07 -0.07 -0.55 8.47 7.91 2ic3A1 GLN 278 HA -0.01 0.10 0.34 -0.75 4.36 4.04 2ic3A1 GLN 278 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 2ic3A1 GLN 278 HB3 -0.02 0.03 -0.06 -0.04 2.02 1.92 2ic3A1 GLN 278 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 2ic3A1 GLN 278 HG3 -0.01 -0.02 -0.11 -0.04 2.39 2.21 2ic3A1 GLN 278 HE21 -0.00 0.07 -0.01 -0.04 6.97 6.99 2ic3A1 GLN 278 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2ic3A1 LEU 279 H -0.04 0.06 -0.21 -0.55 8.37 7.63 2ic3A1 LEU 279 HA -0.06 0.02 0.29 -0.75 4.35 3.85 2ic3A1 LEU 279 HB2 -0.06 0.02 0.00 -0.04 1.64 1.56 2ic3A1 LEU 279 HB3 -0.08 0.06 -0.03 -0.04 1.64 1.55 2ic3A1 LEU 279 HG -0.09 -0.13 0.03 -0.04 1.64 1.42 2ic3A1 LEU 279 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.76 2ic3A1 LEU 279 HD23 -0.18 0.02 0.01 -0.04 0.89 0.69 2ic3A1 SER 280 H -0.03 0.24 -0.80 -0.55 8.46 7.33 2ic3A1 SER 280 HA -0.02 -0.01 0.36 -0.75 4.49 4.06 2ic3A1 SER 280 HB2 -0.02 0.42 0.30 -0.04 3.95 4.61 2ic3A1 SER 280 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.82 2ic3A1 LYS 281 H -0.01 0.25 0.09 -0.55 8.42 8.20 2ic3A1 LYS 281 HA -0.01 -0.02 0.31 -0.75 4.32 3.85 2ic3A1 LYS 281 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 2ic3A1 LYS 281 HB3 -0.00 0.03 -0.08 -0.04 1.79 1.70 2ic3A1 LYS 281 HG2 -0.00 0.00 0.06 -0.04 1.46 1.47 2ic3A1 LYS 281 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2ic3A1 LYS 281 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 2ic3A1 LYS 281 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2ic3A1 LYS 281 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ic3A1 LYS 281 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2ic3A1 LEU 282 H -0.01 0.21 -0.53 -0.55 8.37 7.49 2ic3A1 LEU 282 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 2ic3A1 LEU 282 HB2 -0.02 0.23 0.12 -0.04 1.64 1.93 2ic3A1 LEU 282 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.52 2ic3A1 LEU 282 HG -0.01 0.02 -0.05 -0.04 1.64 1.55 2ic3A1 LEU 282 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2ic3A1 LEU 282 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.76 2ic3A1 LEU 283 H -0.01 0.40 -0.07 -0.55 8.37 8.14 2ic3A1 LEU 283 HA 0.00 -0.08 0.22 -0.75 4.35 3.73 2ic3A1 LEU 283 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.65 2ic3A1 LEU 283 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.61 2ic3A1 LEU 283 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 2ic3A1 LEU 283 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2ic3A1 LEU 283 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2ic3A1 ARG 284 H 0.00 0.85 -0.54 -0.55 8.46 8.22 2ic3A1 ARG 284 HA 0.00 -0.15 0.47 -0.75 4.34 3.91 2ic3A1 ARG 284 HB2 0.00 0.01 0.17 -0.04 1.90 2.04 2ic3A1 ARG 284 HB3 0.00 -0.00 0.10 -0.04 1.80 1.86 2ic3A1 ARG 284 HG2 0.00 -0.02 -0.08 -0.04 1.67 1.53 2ic3A1 ARG 284 HG3 0.00 -0.07 0.06 -0.04 1.67 1.62 2ic3A1 ARG 284 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2ic3A1 ARG 284 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2ic3A1 GLY 285 H 0.00 0.02 0.27 -0.55 8.43 8.17 2ic3A1 GLY 285 HA2 0.01 -0.08 0.36 -0.51 4.01 3.78 2ic3A1 GLY 285 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 2ic3A1 THR 286 H 0.01 0.23 0.22 -0.55 8.28 8.19 2ic3A1 THR 286 HA 0.01 0.02 0.49 -0.75 4.39 4.15 2ic3A1 THR 286 HB 0.01 0.21 -0.28 -0.04 4.32 4.22 2ic3A1 THR 286 HG23 0.01 0.11 -0.23 -0.04 1.22 1.06 2ic3A1 LYS 287 H 0.01 0.04 0.09 -0.55 8.42 8.00 2ic3A1 LYS 287 HA 0.01 0.21 0.73 -0.75 4.32 4.51 2ic3A1 LYS 287 HB2 0.01 -0.08 0.09 -0.04 1.87 1.84 2ic3A1 LYS 287 HB3 0.01 0.00 0.00 -0.04 1.79 1.76 2ic3A1 LYS 287 HG2 0.00 0.05 0.09 -0.04 1.46 1.57 2ic3A1 LYS 287 HG3 0.00 0.03 -0.21 -0.04 1.46 1.24 2ic3A1 LYS 287 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2ic3A1 LYS 287 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2ic3A1 LYS 287 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2ic3A1 LYS 287 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2ic3A1 ALA 288 H 0.01 0.06 0.14 -0.55 8.40 8.06 2ic3A1 ALA 288 HA 0.01 0.06 0.39 -0.75 4.34 4.05 2ic3A1 ALA 288 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2ic3A1 LEU 289 H 0.01 0.14 0.17 -0.55 8.37 8.14 2ic3A1 LEU 289 HA 0.01 0.15 0.41 -0.75 4.35 4.16 2ic3A1 LEU 289 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2ic3A1 LEU 289 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 2ic3A1 LEU 289 HG 0.01 -0.04 0.13 -0.04 1.64 1.70 2ic3A1 LEU 289 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2ic3A1 LEU 289 HD23 0.00 0.04 0.01 -0.04 0.89 0.90 2ic3A1 THR 290 H 0.01 0.12 -0.23 -0.55 8.28 7.64 2ic3A1 THR 290 HA 0.03 0.10 0.90 -0.75 4.39 4.66 2ic3A1 THR 290 HB 0.01 0.01 0.17 -0.04 4.32 4.48 2ic3A1 THR 290 HG23 0.02 0.01 -0.00 -0.04 1.22 1.20 2ic3A1 GLU 291 H 0.03 0.13 -0.15 -0.55 8.60 8.07 2ic3A1 GLU 291 HA 0.02 0.24 0.94 -0.75 4.29 4.73 2ic3A1 GLU 291 HB2 0.01 -0.03 -0.21 -0.04 2.09 1.82 2ic3A1 GLU 291 HB3 0.02 0.09 -0.10 -0.04 1.99 1.95 2ic3A1 GLU 291 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2ic3A1 GLU 291 HG3 0.02 0.12 0.13 -0.04 2.34 2.57 2ic3A1 VAL 292 H 0.02 0.16 0.13 -0.55 8.24 7.99 2ic3A1 VAL 292 HA 0.03 0.05 0.60 -0.75 4.13 4.06 2ic3A1 VAL 292 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2ic3A1 VAL 292 HG13 0.01 0.01 0.17 -0.04 0.97 1.12 2ic3A1 VAL 292 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2ic3A1 ILE 293 H 0.05 0.22 0.06 -0.55 8.25 8.04 2ic3A1 ILE 293 HA 0.03 0.26 0.76 -0.75 4.18 4.48 2ic3A1 ILE 293 HB 0.03 -0.01 -0.19 -0.04 1.89 1.68 2ic3A1 ILE 293 HG12 0.02 -0.10 -0.15 -0.04 1.49 1.23 2ic3A1 ILE 293 HG13 0.04 -0.06 -0.14 -0.04 1.21 1.00 2ic3A1 ILE 293 HG23 0.07 -0.02 0.09 -0.04 0.93 1.03 2ic3A1 ILE 293 HD13 0.02 0.04 -0.01 -0.04 0.88 0.88 2ic3A1 PRO 294 HA 0.05 -0.06 0.42 -0.51 4.44 4.33 2ic3A1 PRO 294 HB2 0.03 0.02 0.13 -0.04 2.28 2.41 2ic3A1 PRO 294 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 2ic3A1 PRO 294 HG2 0.02 0.04 0.04 -0.04 2.03 2.08 2ic3A1 PRO 294 HG3 0.02 -0.02 0.03 -0.04 2.03 2.03 2ic3A1 PRO 294 HD2 0.02 0.18 0.03 -0.04 3.68 3.87 2ic3A1 PRO 294 HD3 0.03 0.06 -0.50 -0.04 3.65 3.20 2ic3A1 LEU 295 H 0.11 0.02 0.24 -0.55 8.37 8.21 2ic3A1 LEU 295 HA 0.10 0.03 0.38 -0.75 4.35 4.10 2ic3A1 LEU 295 HB2 0.32 0.06 0.15 -0.04 1.64 2.13 2ic3A1 LEU 295 HB3 0.17 -0.02 0.01 -0.04 1.64 1.75 2ic3A1 LEU 295 HG 0.14 -0.07 0.01 -0.04 1.64 1.67 2ic3A1 LEU 295 HD13 0.12 0.01 0.00 -0.04 0.93 1.02 2ic3A1 LEU 295 HD23 0.52 0.02 -0.07 -0.04 0.89 1.32 2ic3A1 THR 296 H 0.06 0.05 0.15 -0.55 8.28 7.99 2ic3A1 THR 296 HA 0.04 0.35 1.10 -0.75 4.39 5.13 2ic3A1 THR 296 HB 0.02 0.21 -0.02 -0.04 4.32 4.50 2ic3A1 THR 296 HG23 0.01 -0.06 -0.01 -0.04 1.22 1.13 2ic3A1 GLU 297 H 0.02 0.22 0.13 -0.55 8.60 8.43 2ic3A1 GLU 297 HA 0.03 0.13 0.31 -0.75 4.29 4.00 2ic3A1 GLU 297 HB2 0.01 -0.10 0.15 -0.04 2.09 2.12 2ic3A1 GLU 297 HB3 0.01 0.07 -0.02 -0.04 1.99 2.02 2ic3A1 GLU 297 HG2 0.02 0.02 0.10 -0.04 2.34 2.44 2ic3A1 GLU 297 HG3 0.01 0.02 0.08 -0.04 2.34 2.42 2ic3A1 GLU 298 H 0.01 0.11 -0.01 -0.55 8.60 8.16 2ic3A1 GLU 298 HA 0.01 0.15 0.51 -0.75 4.29 4.20 2ic3A1 GLU 298 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 2ic3A1 GLU 298 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 2ic3A1 GLU 298 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 2ic3A1 GLU 298 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 2ic3A1 ALA 299 H 0.01 0.07 -0.24 -0.55 8.40 7.69 2ic3A1 ALA 299 HA -0.02 -0.13 0.29 -0.75 4.34 3.72 2ic3A1 ALA 299 HB3 -0.00 0.10 0.04 -0.04 1.41 1.51 2ic3A1 GLU 300 H 0.04 0.42 -0.23 -0.55 8.60 8.28 2ic3A1 GLU 300 HA 0.05 0.05 0.32 -0.75 4.29 3.96 2ic3A1 GLU 300 HB2 0.05 0.11 0.02 -0.04 2.09 2.23 2ic3A1 GLU 300 HB3 0.08 0.02 -0.03 -0.04 1.99 2.02 2ic3A1 GLU 300 HG2 0.12 0.02 -0.05 -0.04 2.34 2.40 2ic3A1 GLU 300 HG3 0.20 -0.02 -0.03 -0.04 2.34 2.44 2ic3A1 LEU 301 H 0.01 0.43 -0.34 -0.55 8.37 7.93 2ic3A1 LEU 301 HA 0.01 0.08 0.45 -0.75 4.35 4.13 2ic3A1 LEU 301 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 2ic3A1 LEU 301 HB3 0.00 0.07 0.23 -0.04 1.64 1.90 2ic3A1 LEU 301 HG 0.00 -0.04 -0.14 -0.04 1.64 1.42 2ic3A1 LEU 301 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2ic3A1 LEU 301 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2ic3A1 GLU 302 H -0.01 0.30 -0.01 -0.55 8.60 8.33 2ic3A1 GLU 302 HA -0.01 0.01 0.40 -0.75 4.29 3.93 2ic3A1 LEU 303 H -0.04 0.45 -0.09 -0.55 8.37 8.14 2ic3A1 LEU 303 HA -0.07 -0.03 0.26 -0.75 4.35 3.75 2ic3A1 LEU 303 HB2 -0.11 -0.04 0.08 -0.04 1.64 1.53 2ic3A1 LEU 303 HB3 -0.03 0.23 0.05 -0.04 1.64 1.85 2ic3A1 LEU 303 HG -0.07 0.07 -0.02 -0.04 1.64 1.58 2ic3A1 LEU 303 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.63 2ic3A1 LEU 303 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.48 2ic3A1 ALA 304 H -0.00 0.09 -0.96 -0.55 8.40 6.98 2ic3A1 ALA 304 HA 0.02 0.05 0.55 -0.75 4.34 4.21 2ic3A1 ALA 304 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 2ic3A1 GLU 305 H -0.00 0.56 0.22 -0.55 8.60 8.83 2ic3A1 GLU 305 HA 0.01 0.08 0.52 -0.75 4.29 4.15 2ic3A1 GLU 305 HB2 -0.00 -0.03 0.26 -0.04 2.09 2.28 2ic3A1 GLU 305 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 2ic3A1 GLU 305 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 2ic3A1 GLU 305 HG3 0.00 0.10 0.06 -0.04 2.34 2.46 2ic3A1 ASN 306 H -0.00 0.29 0.07 -0.55 8.53 8.34 2ic3A1 ASN 306 HA 0.02 -0.01 0.29 -0.75 4.76 4.31 2ic3A1 ASN 306 HB2 -0.03 0.05 -0.07 -0.04 2.88 2.79 2ic3A1 ASN 306 HB3 -0.00 -0.09 0.05 -0.04 2.79 2.71 2ic3A1 ASN 306 HD21 -0.04 -0.03 -0.13 -0.04 7.03 6.79 2ic3A1 ASN 306 HD22 -0.03 -0.07 -0.00 -0.04 7.74 7.60 2ic3A1 ARG 307 H -0.01 0.20 -0.84 -0.55 8.46 7.27 2ic3A1 ARG 307 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 2ic3A1 ARG 307 HB2 0.00 0.29 0.17 -0.04 1.90 2.31 2ic3A1 ARG 307 HB3 0.01 0.38 0.07 -0.04 1.80 2.22 2ic3A1 ARG 307 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2ic3A1 ARG 307 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2ic3A1 ARG 307 HD2 -0.00 -0.04 0.08 -0.04 3.22 3.22 2ic3A1 ARG 307 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 2ic3A1 GLU 308 H 0.02 0.99 -0.39 -0.55 8.60 8.67 2ic3A1 GLU 308 HA 0.02 0.11 0.73 -0.75 4.29 4.39 2ic3A1 GLU 308 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 2ic3A1 GLU 308 HB3 0.02 0.01 0.19 -0.04 1.99 2.17 2ic3A1 GLU 308 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.19 2ic3A1 GLU 308 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.23 2ic3A1 ILE 309 H 0.05 0.14 0.04 -0.55 8.25 7.93 2ic3A1 ILE 309 HA 0.07 0.02 0.28 -0.75 4.18 3.80 2ic3A1 ILE 309 HB 0.11 -0.06 -0.03 -0.04 1.89 1.87 2ic3A1 ILE 309 HG12 0.05 0.02 0.00 -0.04 1.49 1.52 2ic3A1 ILE 309 HG13 0.05 -0.06 -0.03 -0.04 1.21 1.13 2ic3A1 ILE 309 HG23 0.20 0.01 -0.19 -0.04 0.93 0.91 2ic3A1 ILE 309 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 2ic3A1 LEU 310 H 0.06 0.39 -0.65 -0.55 8.37 7.63 2ic3A1 LEU 310 HA 0.27 -0.00 0.29 -0.75 4.35 4.16 2ic3A1 LEU 310 HB2 0.00 0.15 -0.07 -0.04 1.64 1.68 2ic3A1 LEU 310 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 2ic3A1 LEU 310 HG -0.06 0.20 -0.07 -0.04 1.64 1.66 2ic3A1 LEU 310 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.62 2ic3A1 LEU 310 HD23 -0.56 -0.03 -0.07 -0.04 0.89 0.19 2ic3A1 LYS 311 H 0.06 0.59 -0.17 -0.55 8.42 8.34 2ic3A1 LYS 311 HA 0.04 -0.07 0.32 -0.75 4.32 3.85 2ic3A1 LYS 311 HB2 0.03 0.01 0.20 -0.04 1.87 2.08 2ic3A1 LYS 311 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 2ic3A1 LYS 311 HG2 0.02 0.02 -0.31 -0.04 1.46 1.15 2ic3A1 LYS 311 HG3 0.02 -0.06 0.03 -0.04 1.46 1.40 2ic3A1 LYS 311 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2ic3A1 LYS 311 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2ic3A1 LYS 311 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 2ic3A1 LYS 311 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 2ic3A1 GLU 312 H 0.05 0.16 -0.28 -0.55 8.60 7.99 2ic3A1 GLU 312 HA 0.01 0.12 0.95 -0.75 4.29 4.63 2ic3A1 GLU 312 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 2ic3A1 GLU 312 HB3 -0.03 0.07 0.04 -0.04 1.99 2.02 2ic3A1 GLU 312 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 2ic3A1 GLU 312 HG3 0.00 -0.07 -0.06 -0.04 2.34 2.16 2ic3A1 PRO 313 HA 0.20 -0.01 0.50 -0.51 4.44 4.62 2ic3A1 PRO 313 HB2 -0.04 -0.05 0.09 -0.04 2.28 2.23 2ic3A1 PRO 313 HB3 0.08 0.02 0.14 -0.04 2.02 2.22 2ic3A1 PRO 313 HG2 0.03 -0.08 0.12 -0.04 2.03 2.06 2ic3A1 PRO 313 HG3 0.09 0.07 0.13 -0.04 2.03 2.27 2ic3A1 PRO 313 HD2 0.00 -0.06 0.28 -0.04 3.68 3.87 2ic3A1 PRO 313 HD3 0.04 0.52 0.24 -0.04 3.65 4.42 2ic3A1 VAL 314 H -0.39 0.02 0.21 -0.55 8.24 7.53 2ic3A1 VAL 314 HA -0.23 0.20 0.82 -0.75 4.13 4.16 2ic3A1 VAL 314 HB -0.35 -0.04 0.20 -0.04 2.12 1.89 2ic3A1 VAL 314 HG13 -0.66 0.01 0.07 -0.04 0.97 0.35 2ic3A1 VAL 314 HG23 -0.86 0.00 -0.20 -0.04 0.95 -0.15 2ic3A1 HIS 315 H -0.13 0.24 0.18 -0.55 8.41 8.15 2ic3A1 HIS 315 HA -0.29 0.14 0.74 -0.75 4.63 4.47 2ic3A1 HIS 315 HB2 -0.10 -0.06 -0.13 -0.04 3.26 2.93 2ic3A1 HIS 315 HB3 -0.11 0.06 -0.04 -0.04 3.20 3.06 2ic3A1 HIS 315 HD2 -0.06 0.08 0.04 -0.04 6.97 6.99 2ic3A1 HIS 315 HE1 -0.10 -0.07 -0.11 -0.04 7.75 7.43 2ic3A1 GLY 316 H -0.80 0.60 0.39 -0.55 8.43 8.08 2ic3A1 GLY 316 HA2 -0.14 0.17 0.80 -0.51 4.01 4.32 2ic3A1 GLY 316 HA3 -0.80 0.05 0.30 -0.51 4.01 3.06 2ic3A1 VAL 317 H 0.27 0.40 0.37 -0.55 8.24 8.73 2ic3A1 VAL 317 HA 0.03 0.18 0.72 -0.75 4.13 4.31 2ic3A1 VAL 317 HB 0.19 0.08 0.12 -0.04 2.12 2.48 2ic3A1 VAL 317 HG13 0.05 -0.17 0.15 -0.04 0.97 0.97 2ic3A1 VAL 317 HG23 0.07 0.15 0.05 -0.04 0.95 1.17 2ic3A1 TYR 318 H 0.20 0.04 0.14 -0.55 8.29 8.12 2ic3A1 TYR 318 HA 0.18 0.29 0.82 -0.75 4.56 5.10 2ic3A1 TYR 318 HB2 0.11 -0.16 -0.02 -0.04 3.06 2.95 2ic3A1 TYR 318 HB3 0.11 0.05 -0.02 -0.04 2.98 3.07 2ic3A1 TYR 318 HD2 0.14 0.07 -0.28 -0.04 7.15 7.03 2ic3A1 TYR 318 HE2 0.08 -0.06 -0.15 -0.04 6.85 6.68 2ic3A1 TYR 319 H 0.32 0.64 0.23 -0.55 8.29 8.93 2ic3A1 TYR 319 HA 0.06 0.09 0.97 -0.75 4.56 4.93 2ic3A1 TYR 319 HB2 0.07 0.07 -0.04 -0.04 3.06 3.11 2ic3A1 TYR 319 HB3 0.15 0.11 0.05 -0.04 2.98 3.25 2ic3A1 TYR 319 HD2 -0.09 -0.04 -0.20 -0.04 7.15 6.78 2ic3A1 TYR 319 HE2 -0.09 0.01 -0.16 -0.04 6.85 6.56 2ic3A1 ASP 320 H -0.16 0.18 0.07 -0.55 8.40 7.95 2ic3A1 ASP 320 HA -0.21 0.16 0.72 -0.75 4.63 4.54 2ic3A1 ASP 320 HB2 -0.08 0.08 0.12 -0.04 2.71 2.79 2ic3A1 ASP 320 HB3 -0.18 -0.09 0.26 -0.04 2.70 2.65 2ic3A1 PRO 321 HA -0.62 0.13 0.27 -0.51 4.44 3.72 2ic3A1 PRO 321 HB2 -0.13 -0.07 0.02 -0.04 2.28 2.06 2ic3A1 PRO 321 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 2ic3A1 PRO 321 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 2ic3A1 PRO 321 HG3 -0.04 0.11 0.01 -0.04 2.03 2.06 2ic3A1 PRO 321 HD2 -0.18 -0.02 0.26 -0.04 3.68 3.69 2ic3A1 PRO 321 HD3 -0.31 0.67 0.11 -0.04 3.65 4.07 2ic3A1 SER 322 H -0.21 -0.12 -0.76 -0.55 8.46 6.83 2ic3A1 SER 322 HA -0.09 0.06 0.46 -0.75 4.49 4.17 2ic3A1 SER 322 HB2 -0.06 -0.03 0.03 -0.04 3.95 3.85 2ic3A1 SER 322 HB3 -0.08 -0.04 0.04 -0.04 3.93 3.80 2ic3A1 LYS 323 H -0.17 0.05 0.05 -0.55 8.42 7.80 2ic3A1 LYS 323 HA -0.07 0.00 0.49 -0.75 4.32 3.99 2ic3A1 LYS 323 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.81 2ic3A1 LYS 323 HB3 -0.06 0.09 0.13 -0.04 1.79 1.91 2ic3A1 LYS 323 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 2ic3A1 LYS 323 HG3 -0.07 -0.11 0.05 -0.04 1.46 1.29 2ic3A1 LYS 323 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 2ic3A1 LYS 323 HD3 -0.02 0.10 -0.02 -0.04 1.68 1.69 2ic3A1 LYS 323 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 2ic3A1 LYS 323 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2ic3A1 ASP 324 H -0.06 0.04 0.19 -0.55 8.40 8.02 2ic3A1 ASP 324 HA -0.06 0.12 0.60 -0.75 4.63 4.54 2ic3A1 ASP 324 HB2 -0.08 0.08 0.03 -0.04 2.71 2.70 2ic3A1 ASP 324 HB3 -0.05 -0.01 0.10 -0.04 2.70 2.70 2ic3A1 LEU 325 H -0.13 0.12 0.10 -0.55 8.37 7.92 2ic3A1 LEU 325 HA -0.27 0.20 0.59 -0.75 4.35 4.12 2ic3A1 LEU 325 HB2 -0.26 -0.02 -0.08 -0.04 1.64 1.24 2ic3A1 LEU 325 HB3 -0.46 -0.05 -0.08 -0.04 1.64 1.01 2ic3A1 LEU 325 HG -0.20 0.07 -0.17 -0.04 1.64 1.29 2ic3A1 LEU 325 HD13 -0.57 0.00 -0.22 -0.04 0.93 0.10 2ic3A1 LEU 325 HD23 -0.86 0.01 -0.16 -0.04 0.89 -0.16 2ic3A1 ILE 326 H -0.44 0.45 0.30 -0.55 8.25 8.00 2ic3A1 ILE 326 HA -0.41 0.04 0.88 -0.75 4.18 3.94 2ic3A1 ILE 326 HB -0.81 -0.04 -0.07 -0.04 1.89 0.93 2ic3A1 ILE 326 HG12 -0.21 0.03 -0.00 -0.04 1.49 1.26 2ic3A1 ILE 326 HG13 -0.22 0.02 -1.07 -0.04 1.21 -0.10 2ic3A1 ILE 326 HG23 -0.44 0.02 -0.13 -0.04 0.93 0.34 2ic3A1 ILE 326 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 2ic3A1 ALA 327 H -0.49 0.60 0.22 -0.55 8.40 8.19 2ic3A1 ALA 327 HA -0.32 0.44 1.12 -0.75 4.34 4.82 2ic3A1 ALA 327 HB3 -0.51 -0.02 -0.10 -0.04 1.41 0.74 2ic3A1 GLU 328 H -0.02 0.38 0.38 -0.55 8.60 8.80 2ic3A1 GLU 328 HA 0.05 0.54 1.08 -0.75 4.29 5.21 2ic3A1 GLU 328 HB2 0.10 -0.02 0.00 -0.04 2.09 2.13 2ic3A1 GLU 328 HB3 0.07 0.01 0.12 -0.04 1.99 2.15 2ic3A1 GLU 328 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.19 2ic3A1 GLU 328 HG3 0.14 -0.01 -0.06 -0.04 2.34 2.37 2ic3A1 ILE 329 H 0.16 0.34 0.36 -0.55 8.25 8.55 2ic3A1 ILE 329 HA 0.26 0.25 1.01 -0.75 4.18 4.95 2ic3A1 ILE 329 HB 0.24 -0.06 0.05 -0.04 1.89 2.08 2ic3A1 ILE 329 HG12 0.27 0.04 -0.17 -0.04 1.49 1.59 2ic3A1 ILE 329 HG13 0.21 -0.01 -0.49 -0.04 1.21 0.88 2ic3A1 ILE 329 HG23 0.49 -0.02 -0.20 -0.04 0.93 1.16 2ic3A1 ILE 329 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.68 2ic3A1 GLN 330 H 0.23 0.78 0.41 -0.55 8.47 9.34 2ic3A1 GLN 330 HA 0.12 0.18 0.86 -0.75 4.36 4.77 2ic3A1 GLN 330 HB2 0.02 0.02 -0.07 -0.04 2.15 2.08 2ic3A1 GLN 330 HB3 0.06 0.11 0.03 -0.04 2.02 2.18 2ic3A1 GLN 330 HG2 0.11 0.20 0.15 -0.04 2.40 2.82 2ic3A1 GLN 330 HG3 0.05 -0.01 -0.07 -0.04 2.39 2.32 2ic3A1 GLN 330 HE21 0.07 -0.04 -0.17 -0.04 6.97 6.78 2ic3A1 GLN 330 HE22 0.07 0.11 -0.18 -0.04 7.69 7.65 2ic3A1 LYS 331 H -0.10 0.29 0.12 -0.55 8.42 8.17 2ic3A1 LYS 331 HA -1.00 0.07 0.76 -0.75 4.32 3.40 2ic3A1 LYS 331 HB2 -0.88 -0.05 0.06 -0.04 1.87 0.97 2ic3A1 LYS 331 HB3 -0.29 0.06 0.18 -0.04 1.79 1.70 2ic3A1 LYS 331 HG2 -0.45 0.08 -0.22 -0.04 1.46 0.83 2ic3A1 LYS 331 HG3 -1.16 -0.06 0.00 -0.04 1.46 0.20 2ic3A1 LYS 331 HD2 -0.13 -0.06 -0.03 -0.04 1.69 1.42 2ic3A1 LYS 331 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 2ic3A1 LYS 331 HE2 0.07 -0.04 0.01 -0.04 2.99 2.99 2ic3A1 LYS 331 HE3 -0.08 0.15 0.04 -0.04 2.99 3.06 2ic3A1 GLN 332 H -0.26 0.14 0.15 -0.55 8.47 7.96 2ic3A1 GLN 332 HA -0.09 0.09 0.31 -0.75 4.36 3.92 2ic3A1 GLN 332 HB2 -0.10 -0.06 -0.13 -0.04 2.15 1.82 2ic3A1 GLN 332 HB3 -0.08 -0.12 -0.05 -0.04 2.02 1.73 2ic3A1 GLN 332 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 2ic3A1 GLN 332 HG3 -0.02 0.05 -0.03 -0.04 2.39 2.35 2ic3A1 GLN 332 HE21 0.02 0.11 -0.13 -0.04 6.97 6.93 2ic3A1 GLN 332 HE22 -0.02 -0.19 -0.12 -0.04 7.69 7.32 2ic3A1 GLY 333 H -0.21 0.04 -0.05 -0.55 8.43 7.66 2ic3A1 GLY 333 HA2 -0.09 0.36 0.89 -0.51 4.01 4.65 2ic3A1 GLY 333 HA3 -0.07 -0.12 0.32 -0.51 4.01 3.63 2ic3A1 GLN 334 H -0.04 0.14 0.07 -0.55 8.47 8.10 2ic3A1 GLN 334 HA -0.02 0.22 0.67 -0.75 4.36 4.48 2ic3A1 GLN 334 HB2 -0.01 -0.07 0.22 -0.04 2.15 2.25 2ic3A1 GLN 334 HB3 0.01 0.04 0.17 -0.04 2.02 2.19 2ic3A1 GLN 334 HG2 -0.02 0.09 0.02 -0.04 2.40 2.45 2ic3A1 GLN 334 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 2ic3A1 GLN 334 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 2ic3A1 GLN 334 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 2ic3A1 GLY 335 H -0.08 0.52 -0.16 -0.55 8.43 8.17 2ic3A1 GLY 335 HA2 0.33 0.02 0.25 -0.51 4.01 4.10 2ic3A1 GLY 335 HA3 0.14 0.19 0.82 -0.51 4.01 4.65 2ic3A1 GLN 336 H -0.08 -0.07 -0.32 -0.55 8.47 7.46 2ic3A1 GLN 336 HA 0.15 0.29 0.78 -0.75 4.36 4.83 2ic3A1 GLN 336 HB2 -0.07 -0.14 0.04 -0.04 2.15 1.94 2ic3A1 GLN 336 HB3 0.02 0.10 0.04 -0.04 2.02 2.14 2ic3A1 GLN 336 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.29 2ic3A1 GLN 336 HG3 0.01 0.00 -0.16 -0.04 2.39 2.19 2ic3A1 GLN 336 HE21 -0.02 0.07 -0.01 -0.04 6.97 6.97 2ic3A1 GLN 336 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.57 2ic3A1 TRP 337 H 0.35 0.32 0.38 -0.55 7.97 8.47 2ic3A1 TRP 337 HA 0.12 0.12 1.07 -0.75 4.62 5.18 2ic3A1 TRP 337 HB2 0.35 -0.03 0.03 -0.04 3.23 3.54 2ic3A1 TRP 337 HB3 0.18 0.04 -0.11 -0.04 3.23 3.30 2ic3A1 TRP 337 HD1 0.30 0.34 -0.27 -0.04 7.22 7.55 2ic3A1 TRP 337 HE1 0.12 -0.11 -0.17 -0.04 10.20 9.99 2ic3A1 TRP 337 HE3 0.08 0.05 -0.21 -0.04 7.59 7.47 2ic3A1 TRP 337 HZ2 0.04 -0.13 0.00 -0.04 7.44 7.31 2ic3A1 TRP 337 HZ3 0.05 0.04 -0.13 -0.04 7.13 7.04 2ic3A1 TRP 337 HH2 0.02 -0.05 -0.07 -0.04 7.19 7.06 2ic3A1 THR 338 H 0.17 0.63 0.40 -0.55 8.28 8.93 2ic3A1 THR 338 HA 0.14 0.27 1.27 -0.75 4.39 5.32 2ic3A1 THR 338 HB 0.05 -0.11 -0.04 -0.04 4.32 4.18 2ic3A1 THR 338 HG23 0.06 0.02 -0.02 -0.04 1.22 1.24 2ic3A1 TYR 339 H -0.03 0.66 0.29 -0.55 8.29 8.66 2ic3A1 TYR 339 HA 0.13 0.23 1.02 -0.75 4.56 5.18 2ic3A1 TYR 339 HB2 0.12 0.10 0.12 -0.04 3.06 3.36 2ic3A1 TYR 339 HB3 0.18 -0.10 -0.22 -0.04 2.98 2.80 2ic3A1 TYR 339 HD2 0.14 -0.01 -0.38 -0.04 7.15 6.87 2ic3A1 TYR 339 HE2 0.13 0.09 -0.20 -0.04 6.85 6.82 2ic3A1 GLN 340 H 0.31 0.43 0.32 -0.55 8.47 8.98 2ic3A1 GLN 340 HA 0.27 0.12 0.65 -0.75 4.36 4.65 2ic3A1 GLN 340 HB2 0.16 0.04 0.10 -0.04 2.15 2.40 2ic3A1 GLN 340 HB3 0.11 0.14 0.16 -0.04 2.02 2.39 2ic3A1 GLN 340 HG2 0.17 -0.08 0.04 -0.04 2.40 2.50 2ic3A1 GLN 340 HG3 0.14 -0.03 -0.08 -0.04 2.39 2.38 2ic3A1 GLN 340 HE21 0.08 0.02 -0.17 -0.04 6.97 6.86 2ic3A1 GLN 340 HE22 0.10 -0.05 -0.12 -0.04 7.69 7.58 2ic3A1 ILE 341 H 0.21 0.64 0.35 -0.55 8.25 8.90 2ic3A1 ILE 341 HA -0.23 0.45 1.36 -0.75 4.18 5.00 2ic3A1 ILE 341 HB 0.18 0.00 0.13 -0.04 1.89 2.16 2ic3A1 ILE 341 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 2ic3A1 ILE 341 HG13 -0.24 0.01 -0.20 -0.04 1.21 0.74 2ic3A1 ILE 341 HG23 -0.68 -0.01 -0.17 -0.04 0.93 0.03 2ic3A1 ILE 341 HD13 0.19 -0.07 -0.25 -0.04 0.88 0.70 2ic3A1 TYR 342 H -0.62 0.59 0.34 -0.55 8.29 8.05 2ic3A1 TYR 342 HA -0.05 0.22 0.83 -0.75 4.56 4.81 2ic3A1 TYR 342 HB2 -0.05 -0.08 -0.13 -0.04 3.06 2.77 2ic3A1 TYR 342 HB3 -0.04 -0.04 -0.23 -0.04 2.98 2.63 2ic3A1 TYR 342 HD2 -0.08 -0.00 -0.45 -0.04 7.15 6.57 2ic3A1 TYR 342 HE2 -0.12 0.02 -0.17 -0.04 6.85 6.55 2ic3A1 GLN 343 H 0.16 0.02 0.12 -0.55 8.47 8.22 2ic3A1 GLN 343 HA -0.03 0.35 0.87 -0.75 4.36 4.80 2ic3A1 GLN 343 HB2 0.04 0.01 0.03 -0.04 2.15 2.18 2ic3A1 GLN 343 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2ic3A1 GLN 343 HG2 -0.09 0.11 -0.27 -0.04 2.40 2.11 2ic3A1 GLN 343 HG3 -0.01 -0.00 -0.24 -0.04 2.39 2.10 2ic3A1 GLN 343 HE21 -0.30 0.11 -0.22 -0.04 6.97 6.52 2ic3A1 GLN 343 HE22 0.03 0.07 -0.47 -0.04 7.69 7.29 2ic3A1 GLU 344 H 0.12 0.03 0.13 -0.55 8.60 8.33 2ic3A1 GLU 344 HA 0.04 0.19 0.71 -0.75 4.29 4.47 2ic3A1 GLU 344 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 2ic3A1 GLU 344 HB3 0.02 0.04 0.05 -0.04 1.99 2.05 2ic3A1 GLU 344 HG2 0.02 -0.03 -0.61 -0.04 2.34 1.68 2ic3A1 GLU 344 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.25 2ic3A1 PRO 345 HA -0.76 -0.05 0.37 -0.51 4.44 3.49 2ic3A1 PRO 345 HB2 0.12 0.04 0.09 -0.04 2.28 2.49 2ic3A1 PRO 345 HB3 -0.13 0.04 0.05 -0.04 2.02 1.93 2ic3A1 PRO 345 HG2 -0.01 0.05 0.07 -0.04 2.03 2.09 2ic3A1 PRO 345 HG3 -0.13 0.05 0.06 -0.04 2.03 1.97 2ic3A1 PRO 345 HD2 -0.00 0.13 0.17 -0.04 3.68 3.93 2ic3A1 PRO 345 HD3 -0.00 0.21 0.13 -0.04 3.65 3.95 2ic3A1 PHE 346 H -0.92 0.09 0.13 -0.55 8.34 7.09 2ic3A1 PHE 346 HA -0.16 -0.01 0.39 -0.75 4.62 4.08 2ic3A1 PHE 346 HB2 -0.10 0.27 0.15 -0.04 3.15 3.43 2ic3A1 PHE 346 HB3 -0.08 0.01 0.19 -0.04 3.06 3.13 2ic3A1 PHE 346 HD2 -0.10 0.10 -0.21 -0.04 7.28 7.03 2ic3A1 PHE 346 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 2ic3A1 PHE 346 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.18 2ic3A1 LYS 347 H -0.08 0.62 -0.28 -0.55 8.42 8.12 2ic3A1 LYS 347 HA 0.05 0.27 0.95 -0.75 4.32 4.83 2ic3A1 LYS 347 HB2 0.04 -0.02 0.20 -0.04 1.87 2.04 2ic3A1 LYS 347 HB3 0.05 0.00 0.23 -0.04 1.79 2.03 2ic3A1 LYS 347 HG2 0.04 0.05 -0.10 -0.04 1.46 1.41 2ic3A1 LYS 347 HG3 0.05 0.14 -0.13 -0.04 1.46 1.47 2ic3A1 LYS 347 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 2ic3A1 LYS 347 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2ic3A1 LYS 347 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2ic3A1 LYS 347 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2ic3A1 ASN 348 H 0.03 0.12 -0.50 -0.55 8.53 7.63 2ic3A1 ASN 348 HA 0.18 -0.05 0.25 -0.75 4.76 4.37 2ic3A1 ASN 348 HB2 0.05 0.12 0.06 -0.04 2.88 3.07 2ic3A1 ASN 348 HB3 0.12 -0.01 -0.02 -0.04 2.79 2.84 2ic3A1 ASN 348 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 2ic3A1 ASN 348 HD22 0.05 0.08 -0.07 -0.04 7.74 7.77 2ic3A1 LEU 349 H 0.22 0.43 0.44 -0.55 8.37 8.91 2ic3A1 LEU 349 HA 0.42 0.06 1.03 -0.75 4.35 5.11 2ic3A1 LEU 349 HB2 0.33 0.02 0.07 -0.04 1.64 2.02 2ic3A1 LEU 349 HB3 0.44 0.14 0.11 -0.04 1.64 2.28 2ic3A1 LEU 349 HG 0.17 0.05 -0.11 -0.04 1.64 1.71 2ic3A1 LEU 349 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 2ic3A1 LEU 349 HD23 0.12 -0.01 -0.21 -0.04 0.89 0.75 2ic3A1 LYS 350 H 0.28 0.04 0.34 -0.55 8.42 8.53 2ic3A1 LYS 350 HA 0.40 0.19 0.54 -0.75 4.32 4.70 2ic3A1 LYS 350 HB2 0.41 0.22 0.28 -0.04 1.87 2.74 2ic3A1 LYS 350 HB3 0.40 -0.12 -0.17 -0.04 1.79 1.86 2ic3A1 LYS 350 HG2 0.19 -0.02 -0.08 -0.04 1.46 1.50 2ic3A1 LYS 350 HG3 0.25 0.22 0.31 -0.04 1.46 2.19 2ic3A1 LYS 350 HD2 -0.88 -0.03 0.02 -0.04 1.69 0.76 2ic3A1 LYS 350 HD3 -0.26 -0.07 -0.07 -0.04 1.68 1.24 2ic3A1 LYS 350 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2ic3A1 LYS 350 HE3 0.06 0.05 0.09 -0.04 2.99 3.15 2ic3A1 THR 351 H 0.16 0.89 0.34 -0.55 8.28 9.11 2ic3A1 THR 351 HA 0.08 -0.01 0.90 -0.75 4.39 4.60 2ic3A1 THR 351 HB -0.02 0.09 0.18 -0.04 4.32 4.53 2ic3A1 THR 351 HG23 0.08 -0.05 -0.27 -0.04 1.22 0.94 2ic3A1 GLY 352 H -0.49 0.55 0.29 -0.55 8.43 8.23 2ic3A1 GLY 352 HA2 -0.24 0.14 0.38 -0.51 4.01 3.78 2ic3A1 GLY 352 HA3 -0.88 0.02 0.29 -0.51 4.01 2.93 2ic3A1 LYS 353 H -0.08 0.17 0.16 -0.55 8.42 8.12 2ic3A1 LYS 353 HA 0.10 0.30 1.14 -0.75 4.32 5.11 2ic3A1 LYS 353 HB2 0.08 -0.22 0.18 -0.04 1.87 1.87 2ic3A1 LYS 353 HB3 0.02 0.15 -0.04 -0.04 1.79 1.88 2ic3A1 LYS 353 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 2ic3A1 LYS 353 HG3 0.05 -0.01 -0.12 -0.04 1.46 1.34 2ic3A1 LYS 353 HD2 0.02 -0.17 -0.11 -0.04 1.69 1.40 2ic3A1 LYS 353 HD3 0.02 0.14 -0.20 -0.04 1.68 1.59 2ic3A1 LYS 353 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.85 2ic3A1 LYS 353 HE3 0.01 -0.09 -0.19 -0.04 2.99 2.68 2ic3A1 TYR 354 H 0.25 0.09 0.28 -0.55 8.29 8.36 2ic3A1 TYR 354 HA 0.16 0.04 0.45 -0.75 4.56 4.45 2ic3A1 TYR 354 HB2 0.24 0.24 -0.01 -0.04 3.06 3.48 2ic3A1 TYR 354 HB3 0.33 -0.06 -0.09 -0.04 2.98 3.12 2ic3A1 TYR 354 HD2 0.11 0.03 -0.19 -0.04 7.15 7.05 2ic3A1 TYR 354 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.60 2ic3A1 ALA 355 H -0.49 0.29 0.16 -0.55 8.40 7.82 2ic3A1 ALA 355 HA 0.07 0.44 0.85 -0.75 4.34 4.94 2ic3A1 ALA 355 HB3 -0.04 -0.02 -0.07 -0.04 1.41 1.24 2ic3A1 ARG 356 H 0.07 0.25 0.06 -0.55 8.46 8.29 2ic3A1 ARG 356 HA -0.09 0.11 0.78 -0.75 4.34 4.40 2ic3A1 MET 357 H -0.06 0.34 0.17 -0.55 8.47 8.37 2ic3A1 MET 357 HA -0.00 0.09 0.46 -0.75 4.52 4.31 2ic3A1 MET 357 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2ic3A1 MET 357 HB3 -0.03 -0.01 0.04 -0.04 2.03 1.98 2ic3A1 MET 357 HG2 -0.01 0.02 -0.02 -0.04 2.63 2.58 2ic3A1 MET 357 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.50 2ic3A1 MET 357 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2ic3A1 ARG 358 H 0.04 -0.14 -0.38 -0.55 8.46 7.42 2ic3A1 ARG 358 HA 0.05 0.05 0.52 -0.75 4.34 4.21 2ic3A1 ARG 358 HB2 0.09 -0.02 0.06 -0.04 1.90 1.98 2ic3A1 ARG 358 HB3 0.10 -0.03 0.01 -0.04 1.80 1.85 2ic3A1 ARG 358 HG2 0.08 0.00 0.02 -0.04 1.67 1.73 2ic3A1 ARG 358 HG3 0.09 0.02 -0.02 -0.04 1.67 1.72 2ic3A1 ARG 358 HD2 0.10 -0.03 -0.22 -0.04 3.22 3.03 2ic3A1 ARG 358 HD3 0.10 -0.01 -0.22 -0.04 3.22 3.05 2ic3A1 GLY 359 H 0.06 0.08 0.12 -0.55 8.43 8.15 2ic3A1 GLY 359 HA2 0.08 0.01 0.34 -0.51 4.01 3.92 2ic3A1 GLY 359 HA3 0.09 0.13 0.48 -0.51 4.01 4.20 2ic3A1 ALA 360 H 0.05 0.14 0.17 -0.55 8.40 8.21 2ic3A1 ALA 360 HA -0.09 0.24 0.73 -0.75 4.34 4.47 2ic3A1 ALA 360 HB3 -0.12 -0.01 0.03 -0.04 1.41 1.28 2ic3A1 HIS 361 H 0.08 0.16 0.07 -0.55 8.41 8.17 2ic3A1 HIS 361 HA 0.07 0.11 0.63 -0.75 4.63 4.68 2ic3A1 HIS 361 HB2 0.08 -0.04 0.06 -0.04 3.26 3.33 2ic3A1 HIS 361 HB3 0.08 0.14 0.03 -0.04 3.20 3.40 2ic3A1 HIS 361 HD2 0.09 -0.03 -0.13 -0.04 6.97 6.85 2ic3A1 HIS 361 HE1 0.05 -0.17 0.07 -0.04 7.75 7.65 2ic3A1 THR 362 H 0.16 0.54 0.27 -0.55 8.28 8.70 2ic3A1 THR 362 HA 0.12 0.20 0.69 -0.75 4.39 4.64 2ic3A1 THR 362 HB 0.11 0.01 -0.13 -0.04 4.32 4.26 2ic3A1 THR 362 HG23 0.06 -0.09 0.00 -0.04 1.22 1.15 2ic3A1 ASN 363 H 0.01 0.22 0.25 -0.55 8.53 8.46 2ic3A1 ASN 363 HA 0.10 0.05 0.83 -0.75 4.76 4.98 2ic3A1 ASN 363 HB2 0.01 0.03 0.21 -0.04 2.88 3.09 2ic3A1 ASN 363 HB3 0.04 0.24 0.12 -0.04 2.79 3.15 2ic3A1 ASN 363 HD21 0.06 -0.04 0.05 -0.04 7.03 7.06 2ic3A1 ASN 363 HD22 0.05 0.38 0.05 -0.04 7.74 8.18 2ic3A1 ASP 364 H 0.14 0.25 0.16 -0.55 8.40 8.40 2ic3A1 ASP 364 HA 0.39 0.05 0.33 -0.75 4.63 4.64 2ic3A1 ASP 364 HB2 0.09 0.05 0.15 -0.04 2.71 2.97 2ic3A1 ASP 364 HB3 0.31 0.04 -0.02 -0.04 2.70 2.98 2ic3A1 VAL 365 H -0.28 0.15 -0.24 -0.55 8.24 7.32 2ic3A1 VAL 365 HA -0.43 0.07 0.28 -0.75 4.13 3.30 2ic3A1 VAL 365 HB -1.50 -0.04 0.04 -0.04 2.12 0.58 2ic3A1 VAL 365 HG13 -1.55 0.02 -0.14 -0.04 0.97 -0.74 2ic3A1 VAL 365 HG23 -0.47 0.01 -0.07 -0.04 0.95 0.39 2ic3A1 LYS 366 H -0.69 0.13 -0.07 -0.55 8.42 7.24 2ic3A1 LYS 366 HA -0.58 0.07 0.29 -0.75 4.32 3.35 2ic3A1 LYS 366 HB2 -0.24 0.03 0.17 -0.04 1.87 1.79 2ic3A1 LYS 366 HB3 -0.15 -0.05 0.15 -0.04 1.79 1.70 2ic3A1 LYS 366 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.28 2ic3A1 LYS 366 HG3 -0.10 0.05 0.03 -0.04 1.46 1.39 2ic3A1 LYS 366 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2ic3A1 LYS 366 HD3 0.14 0.02 -0.01 -0.04 1.68 1.79 2ic3A1 LYS 366 HE2 0.14 0.05 0.04 -0.04 2.99 3.17 2ic3A1 LYS 366 HE3 0.03 -0.10 0.10 -0.04 2.99 2.98 2ic3A1 GLN 367 H -0.22 0.41 -0.17 -0.55 8.47 7.94 2ic3A1 GLN 367 HA -0.21 -0.04 0.28 -0.75 4.36 3.64 2ic3A1 GLN 367 HB2 -0.29 0.20 0.10 -0.04 2.15 2.11 2ic3A1 GLN 367 HB3 -0.38 -0.00 -0.08 -0.04 2.02 1.51 2ic3A1 GLN 367 HG2 0.12 -0.03 -0.02 -0.04 2.40 2.43 2ic3A1 GLN 367 HG3 0.07 0.05 -0.18 -0.04 2.39 2.30 2ic3A1 GLN 367 HE21 0.31 -0.05 0.05 -0.04 6.97 7.23 2ic3A1 GLN 367 HE22 0.23 0.01 0.01 -0.04 7.69 7.89 2ic3A1 LEU 368 H -0.73 0.96 0.00 -0.55 8.37 8.06 2ic3A1 LEU 368 HA -1.24 -0.07 0.25 -0.75 4.35 2.53 2ic3A1 LEU 368 HB2 -0.79 -0.04 0.01 -0.04 1.64 0.78 2ic3A1 LEU 368 HB3 -0.38 0.09 0.07 -0.04 1.64 1.38 2ic3A1 LEU 368 HG -0.20 0.00 -0.22 -0.04 1.64 1.18 2ic3A1 LEU 368 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.78 2ic3A1 LEU 368 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2ic3A1 THR 369 H -0.41 0.66 -0.48 -0.55 8.28 7.50 2ic3A1 THR 369 HA -0.16 0.08 0.72 -0.75 4.39 4.28 2ic3A1 THR 369 HB -0.15 0.04 0.08 -0.04 4.32 4.24 2ic3A1 THR 369 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 2ic3A1 GLU 370 H -0.34 0.57 0.16 -0.55 8.60 8.45 2ic3A1 GLU 370 HA -0.18 0.00 0.39 -0.75 4.29 3.74 2ic3A1 GLU 370 HB2 -0.45 0.15 0.19 -0.04 2.09 1.93 2ic3A1 GLU 370 HB3 -0.40 -0.05 -0.05 -0.04 1.99 1.45 2ic3A1 GLU 370 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 2ic3A1 GLU 370 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 2ic3A1 ALA 371 H -0.80 0.63 -0.35 -0.55 8.40 7.34 2ic3A1 ALA 371 HA -0.53 0.01 0.31 -0.75 4.34 3.38 2ic3A1 ALA 371 HB3 -0.45 0.03 -0.09 -0.04 1.41 0.86 2ic3A1 VAL 372 H -0.38 0.52 -0.10 -0.55 8.24 7.73 2ic3A1 VAL 372 HA -0.43 -0.02 0.25 -0.75 4.13 3.17 2ic3A1 VAL 372 HB -0.40 0.06 0.13 -0.04 2.12 1.87 2ic3A1 VAL 372 HG13 -1.23 -0.02 -0.08 -0.04 0.97 -0.39 2ic3A1 VAL 372 HG23 -0.41 0.15 0.09 -0.04 0.95 0.74 2ic3A1 GLN 373 H -0.28 0.66 -0.75 -0.55 8.47 7.55 2ic3A1 GLN 373 HA -0.15 0.00 0.46 -0.75 4.36 3.92 2ic3A1 GLN 373 HB2 -0.12 -0.04 -0.01 -0.04 2.15 1.94 2ic3A1 GLN 373 HB3 -0.15 0.12 0.26 -0.04 2.02 2.21 2ic3A1 GLN 373 HG2 -0.03 -0.06 -0.03 -0.04 2.40 2.24 2ic3A1 GLN 373 HG3 -0.03 -0.01 -0.11 -0.04 2.39 2.20 2ic3A1 GLN 373 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2ic3A1 GLN 373 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 2ic3A1 LYS 374 H -0.13 0.97 0.26 -0.55 8.42 8.97 2ic3A1 LYS 374 HA 0.02 -0.07 0.36 -0.75 4.32 3.88 2ic3A1 LYS 374 HB2 0.12 -0.04 0.15 -0.04 1.87 2.06 2ic3A1 LYS 374 HB3 0.05 0.08 0.17 -0.04 1.79 2.05 2ic3A1 LYS 374 HG2 0.14 -0.00 -0.20 -0.04 1.46 1.35 2ic3A1 LYS 374 HG3 0.14 -0.06 0.04 -0.04 1.46 1.55 2ic3A1 LYS 374 HD2 0.40 -0.10 0.04 -0.04 1.69 1.98 2ic3A1 LYS 374 HD3 0.40 0.07 0.01 -0.04 1.68 2.12 2ic3A1 LYS 374 HE2 0.17 -0.06 0.00 -0.04 2.99 3.07 2ic3A1 LYS 374 HE3 0.26 0.10 0.05 -0.04 2.99 3.36 2ic3A1 ILE 375 H -0.11 0.64 -0.39 -0.55 8.25 7.84 2ic3A1 ILE 375 HA -0.12 -0.01 0.34 -0.75 4.18 3.64 2ic3A1 ILE 375 HB 0.11 0.19 -0.06 -0.04 1.89 2.09 2ic3A1 ILE 375 HG12 -1.61 -0.05 -0.14 -0.04 1.49 -0.35 2ic3A1 ILE 375 HG13 -0.61 -0.03 -0.12 -0.04 1.21 0.40 2ic3A1 ILE 375 HG23 -0.09 -0.02 -0.23 -0.04 0.93 0.55 2ic3A1 ILE 375 HD13 -0.17 -0.00 -0.36 -0.04 0.88 0.31 2ic3A1 THR 376 H 0.02 0.55 -0.13 -0.55 8.28 8.17 2ic3A1 THR 376 HA 0.13 0.04 0.47 -0.75 4.39 4.28 2ic3A1 THR 376 HB 0.01 -0.00 0.12 -0.04 4.32 4.40 2ic3A1 THR 376 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.20 2ic3A1 THR 377 H 0.01 0.49 -0.05 -0.55 8.28 8.18 2ic3A1 THR 377 HA 0.02 0.02 0.32 -0.75 4.39 4.00 2ic3A1 THR 377 HB 0.02 0.11 0.08 -0.04 4.32 4.49 2ic3A1 THR 377 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2ic3A1 GLU 378 H 0.01 0.43 -0.29 -0.55 8.60 8.20 2ic3A1 GLU 378 HA -0.06 -0.01 0.38 -0.75 4.29 3.85 2ic3A1 GLU 378 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 2ic3A1 GLU 378 HB3 0.01 0.09 0.21 -0.04 1.99 2.26 2ic3A1 GLU 378 HG2 -0.16 0.03 -0.18 -0.04 2.34 1.99 2ic3A1 GLU 378 HG3 -0.17 -0.06 -0.06 -0.04 2.34 2.00 2ic3A1 SER 379 H 0.05 0.79 0.07 -0.55 8.46 8.82 2ic3A1 SER 379 HA 0.21 -0.06 0.30 -0.75 4.49 4.19 2ic3A1 SER 379 HB2 0.20 0.08 0.18 -0.04 3.95 4.37 2ic3A1 SER 379 HB3 0.13 0.02 0.21 -0.04 3.93 4.25 2ic3A1 ILE 380 H 0.04 0.57 -0.59 -0.55 8.25 7.72 2ic3A1 ILE 380 HA 0.06 -0.08 0.31 -0.75 4.18 3.71 2ic3A1 ILE 380 HB 0.02 0.18 0.12 -0.04 1.89 2.17 2ic3A1 ILE 380 HG12 0.05 -0.09 -0.15 -0.04 1.49 1.25 2ic3A1 ILE 380 HG13 0.05 0.14 -0.09 -0.04 1.21 1.27 2ic3A1 ILE 380 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 2ic3A1 ILE 380 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 2ic3A1 VAL 381 H -0.06 0.59 0.05 -0.55 8.24 8.27 2ic3A1 VAL 381 HA -0.06 0.02 0.56 -0.75 4.13 3.89 2ic3A1 VAL 381 HB -0.14 -0.02 0.13 -0.04 2.12 2.05 2ic3A1 VAL 381 HG13 -0.07 -0.03 -0.02 -0.04 0.97 0.81 2ic3A1 VAL 381 HG23 -0.04 0.08 0.13 -0.04 0.95 1.08 2ic3A1 ILE 382 H -0.32 0.46 -0.01 -0.55 8.25 7.82 2ic3A1 ILE 382 HA -0.49 0.01 0.39 -0.75 4.18 3.33 2ic3A1 ILE 382 HB -1.44 0.01 -0.07 -0.04 1.89 0.35 2ic3A1 ILE 382 HG12 -0.46 0.05 -0.08 -0.04 1.49 0.96 2ic3A1 ILE 382 HG13 -0.78 -0.03 -0.08 -0.04 1.21 0.28 2ic3A1 ILE 382 HG23 -1.92 0.00 -0.19 -0.04 0.93 -1.22 2ic3A1 ILE 382 HD13 -0.33 -0.02 -0.03 -0.04 0.88 0.46 2ic3A1 TRP 383 H -0.09 0.58 -0.16 -0.55 7.97 7.75 2ic3A1 TRP 383 HA -0.26 0.27 1.08 -0.75 4.62 4.96 2ic3A1 TRP 383 HB2 -0.23 0.10 -0.02 -0.04 3.23 3.03 2ic3A1 TRP 383 HB3 -0.48 -0.04 -0.01 -0.04 3.23 2.66 2ic3A1 TRP 383 HD1 -0.81 0.03 -0.04 -0.04 7.22 6.36 2ic3A1 TRP 383 HE1 -0.26 0.49 -0.17 -0.04 10.20 10.21 2ic3A1 TRP 383 HE3 -0.17 0.09 0.03 -0.04 7.59 7.50 2ic3A1 TRP 383 HZ2 -0.10 0.07 -0.18 -0.04 7.44 7.19 2ic3A1 TRP 383 HZ3 -0.12 -0.06 -0.05 -0.04 7.13 6.85 2ic3A1 TRP 383 HH2 -0.06 -0.05 -0.10 -0.04 7.19 6.93 2ic3A1 GLY 384 H 0.02 0.37 -0.03 -0.55 8.43 8.25 2ic3A1 GLY 384 HA2 0.03 0.10 0.43 -0.51 4.01 4.05 2ic3A1 GLY 384 HA3 0.05 0.00 0.48 -0.51 4.01 4.03 2ic3A1 LYS 385 H 0.10 0.38 -0.07 -0.55 8.42 8.28 2ic3A1 LYS 385 HA 0.05 -0.02 0.33 -0.75 4.32 3.92 2ic3A1 LYS 385 HB2 0.04 -0.10 0.14 -0.04 1.87 1.91 2ic3A1 LYS 385 HB3 0.07 0.30 -0.37 -0.04 1.79 1.75 2ic3A1 LYS 385 HG2 0.04 -0.01 -0.39 -0.04 1.46 1.07 2ic3A1 LYS 385 HG3 0.00 -0.01 -0.45 -0.04 1.46 0.96 2ic3A1 LYS 385 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.57 2ic3A1 LYS 385 HD3 0.12 0.09 -0.14 -0.04 1.68 1.72 2ic3A1 LYS 385 HE2 0.06 -0.03 -0.15 -0.04 2.99 2.83 2ic3A1 LYS 385 HE3 -0.01 -0.14 -0.08 -0.04 2.99 2.71 2ic3A1 THR 386 H 0.03 0.13 0.10 -0.55 8.28 8.00 2ic3A1 THR 386 HA 0.05 0.22 0.89 -0.75 4.39 4.79 2ic3A1 THR 386 HB 0.10 0.02 0.04 -0.04 4.32 4.44 2ic3A1 THR 386 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.15 2ic3A1 PRO 387 HA -0.25 0.07 0.17 -0.51 4.44 3.92 2ic3A1 PRO 387 HB2 -0.62 -0.03 -0.27 -0.04 2.28 1.32 2ic3A1 PRO 387 HB3 -0.40 0.03 -0.14 -0.04 2.02 1.47 2ic3A1 PRO 387 HG2 -1.04 0.01 -0.22 -0.04 2.03 0.74 2ic3A1 PRO 387 HG3 -0.48 0.03 -0.14 -0.04 2.03 1.40 2ic3A1 PRO 387 HD2 0.05 0.05 0.11 -0.04 3.68 3.85 2ic3A1 PRO 387 HD3 -0.03 0.19 0.14 -0.04 3.65 3.92 2ic3A1 LYS 388 H -0.31 0.41 0.05 -0.55 8.42 8.02 2ic3A1 LYS 388 HA -0.08 0.16 0.77 -0.75 4.32 4.42 2ic3A1 LYS 388 HB2 -0.18 -0.00 0.27 -0.04 1.87 1.92 2ic3A1 LYS 388 HB3 -0.10 0.00 -0.00 -0.04 1.79 1.65 2ic3A1 LYS 388 HG2 -0.07 0.00 0.02 -0.04 1.46 1.37 2ic3A1 LYS 388 HG3 -0.11 0.09 0.05 -0.04 1.46 1.45 2ic3A1 LYS 388 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2ic3A1 LYS 388 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.53 2ic3A1 LYS 388 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 2ic3A1 LYS 388 HE3 -0.05 -0.06 -0.00 -0.04 2.99 2.84 2ic3A1 PHE 389 H 0.17 0.33 0.09 -0.55 8.34 8.37 2ic3A1 PHE 389 HA -0.10 0.28 0.75 -0.75 4.62 4.79 2ic3A1 PHE 389 HB2 -0.08 0.11 0.05 -0.04 3.15 3.20 2ic3A1 PHE 389 HB3 -0.05 -0.09 -0.06 -0.04 3.06 2.81 2ic3A1 PHE 389 HD2 -0.12 0.06 -0.10 -0.04 7.28 7.07 2ic3A1 PHE 389 HE2 -0.16 -0.03 -0.11 -0.04 7.38 7.04 2ic3A1 PHE 389 HZ -0.15 -0.03 -0.13 -0.04 7.32 6.97 2ic3A1 LYS 390 H 0.04 0.78 0.50 -0.55 8.42 9.19 2ic3A1 LYS 390 HA -0.02 0.07 0.80 -0.75 4.32 4.42 2ic3A1 LYS 390 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 2ic3A1 LYS 390 HB3 -0.03 0.02 0.09 -0.04 1.79 1.84 2ic3A1 LYS 390 HG2 -0.08 0.05 -0.13 -0.04 1.46 1.26 2ic3A1 LYS 390 HG3 -0.12 0.12 -0.22 -0.04 1.46 1.20 2ic3A1 LYS 390 HD2 -0.05 0.01 -0.10 -0.04 1.69 1.52 2ic3A1 LYS 390 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.46 2ic3A1 LYS 390 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 2ic3A1 LYS 390 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 2ic3A1 LEU 391 H 0.12 0.20 0.06 -0.55 8.37 8.20 2ic3A1 LEU 391 HA 0.17 0.25 1.01 -0.75 4.35 5.02 2ic3A1 LEU 391 HB2 0.30 -0.07 -0.14 -0.04 1.64 1.68 2ic3A1 LEU 391 HB3 0.16 0.07 0.02 -0.04 1.64 1.85 2ic3A1 LEU 391 HG 0.31 -0.16 -0.38 -0.04 1.64 1.38 2ic3A1 LEU 391 HD13 -0.20 0.02 -0.13 -0.04 0.93 0.58 2ic3A1 LEU 391 HD23 0.22 0.12 -0.26 -0.04 0.89 0.93 2ic3A1 PRO 392 HA 0.29 0.22 0.58 -0.51 4.44 5.03 2ic3A1 PRO 392 HB2 0.18 -0.04 0.37 -0.04 2.28 2.74 2ic3A1 PRO 392 HB3 0.14 0.17 0.21 -0.04 2.02 2.51 2ic3A1 PRO 392 HG2 0.27 -0.12 0.13 -0.04 2.03 2.27 2ic3A1 PRO 392 HG3 0.22 0.06 0.18 -0.04 2.03 2.45 2ic3A1 PRO 392 HD2 0.23 0.01 0.18 -0.04 3.68 4.07 2ic3A1 PRO 392 HD3 0.19 0.45 0.37 -0.04 3.65 4.61 2ic3A1 ILE 393 H 0.42 0.52 0.02 -0.55 8.25 8.66 2ic3A1 ILE 393 HA 0.09 0.11 0.60 -0.75 4.18 4.23 2ic3A1 ILE 393 HB 0.14 0.11 -0.19 -0.04 1.89 1.91 2ic3A1 ILE 393 HG12 0.14 0.02 -0.23 -0.04 1.49 1.38 2ic3A1 ILE 393 HG13 0.05 0.18 0.12 -0.04 1.21 1.52 2ic3A1 ILE 393 HG23 0.16 -0.03 -0.23 -0.04 0.93 0.79 2ic3A1 ILE 393 HD13 0.13 -0.02 -0.18 -0.04 0.88 0.76 2ic3A1 GLN 394 H -0.19 0.20 0.13 -0.55 8.47 8.06 2ic3A1 GLN 394 HA -0.46 0.12 0.62 -0.75 4.36 3.88 2ic3A1 GLN 394 HB2 -0.18 -0.08 0.08 -0.04 2.15 1.92 2ic3A1 GLN 394 HB3 -0.31 0.01 0.10 -0.04 2.02 1.77 2ic3A1 GLN 394 HG2 -1.90 0.02 -0.06 -0.04 2.40 0.42 2ic3A1 GLN 394 HG3 -0.40 0.06 0.04 -0.04 2.39 2.05 2ic3A1 GLN 394 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 2ic3A1 GLN 394 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 2ic3A1 LYS 395 H 0.23 0.21 0.20 -0.55 8.42 8.51 2ic3A1 LYS 395 HA 0.49 0.11 0.37 -0.75 4.32 4.53 2ic3A1 LYS 395 HB2 0.75 0.09 0.17 -0.04 1.87 2.84 2ic3A1 LYS 395 HB3 0.26 -0.05 0.19 -0.04 1.79 2.14 2ic3A1 LYS 395 HG2 0.28 -0.02 -0.24 -0.04 1.46 1.44 2ic3A1 LYS 395 HG3 0.39 0.02 0.02 -0.04 1.46 1.84 2ic3A1 LYS 395 HD2 0.45 0.05 0.03 -0.04 1.69 2.17 2ic3A1 LYS 395 HD3 0.23 -0.00 0.01 -0.04 1.68 1.88 2ic3A1 LYS 395 HE2 0.24 -0.02 -0.04 -0.04 2.99 3.13 2ic3A1 LYS 395 HE3 0.33 0.02 -0.01 -0.04 2.99 3.29 2ic3A1 GLU 396 H 0.10 0.12 -0.12 -0.55 8.60 8.16 2ic3A1 GLU 396 HA 0.09 0.05 0.28 -0.75 4.29 3.96 2ic3A1 GLU 396 HB2 0.00 0.02 -0.05 -0.04 2.09 2.01 2ic3A1 GLU 396 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 2ic3A1 GLU 396 HG2 0.02 0.08 0.02 -0.04 2.34 2.43 2ic3A1 GLU 396 HG3 0.06 -0.05 0.08 -0.04 2.34 2.38 2ic3A1 THR 397 H 0.05 0.22 -0.45 -0.55 8.28 7.55 2ic3A1 THR 397 HA 0.00 0.08 0.45 -0.75 4.39 4.18 2ic3A1 THR 397 HB 0.04 0.06 0.06 -0.04 4.32 4.44 2ic3A1 THR 397 HG23 -0.07 0.03 0.06 -0.04 1.22 1.19 2ic3A1 TRP 398 H 0.26 0.42 0.00 -0.55 7.97 8.11 2ic3A1 TRP 398 HA 0.03 0.09 0.60 -0.75 4.62 4.59 2ic3A1 TRP 398 HB2 -0.17 -0.00 -0.05 -0.04 3.23 2.97 2ic3A1 TRP 398 HB3 -0.14 0.05 0.02 -0.04 3.23 3.12 2ic3A1 TRP 398 HD1 0.27 0.04 -0.68 -0.04 7.22 6.81 2ic3A1 TRP 398 HE1 -0.21 0.05 -0.10 -0.04 10.20 9.90 2ic3A1 TRP 398 HE3 -0.34 -0.02 -0.13 -0.04 7.59 7.06 2ic3A1 TRP 398 HZ2 -0.25 -0.00 -0.15 -0.04 7.44 7.00 2ic3A1 TRP 398 HZ3 -0.39 0.04 -0.20 -0.04 7.13 6.55 2ic3A1 TRP 398 HH2 -0.26 0.02 -0.13 -0.04 7.19 6.78 2ic3A1 GLU 399 H 0.36 1.21 0.16 -0.55 8.60 9.78 2ic3A1 GLU 399 HA 0.56 0.05 0.45 -0.75 4.29 4.60 2ic3A1 GLU 399 HB2 0.37 -0.06 -0.03 -0.04 2.09 2.32 2ic3A1 GLU 399 HB3 0.15 0.01 -0.13 -0.04 1.99 1.99 2ic3A1 GLU 399 HG2 0.41 0.01 0.06 -0.04 2.34 2.78 2ic3A1 GLU 399 HG3 0.47 -0.01 -0.02 -0.04 2.34 2.74 2ic3A1 THR 400 H 0.03 0.37 -0.40 -0.55 8.28 7.72 2ic3A1 THR 400 HA -0.22 0.08 0.48 -0.75 4.39 3.97 2ic3A1 THR 400 HB -0.03 0.09 0.13 -0.04 4.32 4.46 2ic3A1 THR 400 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 2ic3A1 TRP 401 H -0.09 0.27 -0.86 -0.55 7.97 6.75 2ic3A1 TRP 401 HA -0.28 0.19 1.02 -0.75 4.62 4.80 2ic3A1 TRP 401 HB2 -0.26 0.10 0.02 -0.04 3.23 3.05 2ic3A1 TRP 401 HB3 -0.45 0.07 0.19 -0.04 3.23 3.00 2ic3A1 TRP 401 HD1 -0.25 0.07 0.01 -0.04 7.22 7.01 2ic3A1 TRP 401 HE1 -0.39 0.08 -0.02 -0.04 10.20 9.83 2ic3A1 TRP 401 HE3 -1.16 0.06 -0.12 -0.04 7.59 6.33 2ic3A1 TRP 401 HZ2 -1.44 -0.02 -0.03 -0.04 7.44 5.91 2ic3A1 TRP 401 HZ3 -0.98 0.03 -0.13 -0.04 7.13 6.01 2ic3A1 TRP 401 HH2 -1.01 0.01 -0.09 -0.04 7.19 6.06 2ic3A1 TRP 402 H -0.22 0.64 0.21 -0.55 7.97 8.06 2ic3A1 TRP 402 HA -0.97 0.03 0.35 -0.75 4.62 3.28 2ic3A1 TRP 402 HB2 -0.22 0.04 0.07 -0.04 3.23 3.09 2ic3A1 TRP 402 HB3 -0.76 -0.04 0.08 -0.04 3.23 2.47 2ic3A1 TRP 402 HD1 0.30 -0.03 -0.14 -0.04 7.22 7.31 2ic3A1 TRP 402 HE1 0.19 -0.10 0.03 -0.04 10.20 10.28 2ic3A1 TRP 402 HE3 -0.09 0.07 -0.28 -0.04 7.59 7.25 2ic3A1 TRP 402 HZ2 0.09 -0.05 -0.02 -0.04 7.44 7.42 2ic3A1 TRP 402 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.04 2ic3A1 TRP 402 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.13 2ic3A1 THR 403 H -0.92 -0.01 -0.82 -0.55 8.28 5.98 2ic3A1 THR 403 HA -0.82 0.12 0.47 -0.75 4.39 3.41 2ic3A1 THR 403 HB -0.72 -0.02 -0.04 -0.04 4.32 3.51 2ic3A1 THR 403 HG23 -0.40 -0.01 -0.21 -0.04 1.22 0.56 2ic3A1 GLU 404 H -0.47 0.11 -0.19 -0.55 8.60 7.51 2ic3A1 GLU 404 HA -0.22 0.06 0.51 -0.75 4.29 3.88 2ic3A1 GLU 404 HB2 -0.29 0.04 0.12 -0.04 2.09 1.91 2ic3A1 GLU 404 HB3 -0.16 -0.05 0.09 -0.04 1.99 1.82 2ic3A1 GLU 404 HG2 -0.15 -0.06 0.03 -0.04 2.34 2.12 2ic3A1 GLU 404 HG3 -0.24 0.02 0.06 -0.04 2.34 2.14 2ic3A1 TYR 405 H -0.68 0.55 -0.24 -0.55 8.29 7.37 2ic3A1 TYR 405 HA -0.75 -0.07 0.38 -0.75 4.56 3.37 2ic3A1 TYR 405 HB2 -2.28 0.06 0.02 -0.04 3.06 0.82 2ic3A1 TYR 405 HB3 -1.09 0.17 0.04 -0.04 2.98 2.06 2ic3A1 TYR 405 HD2 -0.77 0.13 -0.03 -0.04 7.15 6.44 2ic3A1 TYR 405 HE2 -0.40 0.03 -0.04 -0.04 6.85 6.39 2ic3A1 TRP 406 H -0.89 0.06 0.16 -0.55 7.97 6.75 2ic3A1 TRP 406 HA -0.24 0.19 0.36 -0.75 4.62 4.17 2ic3A1 TRP 406 HB2 -0.20 -0.04 0.15 -0.04 3.23 3.10 2ic3A1 TRP 406 HB3 -0.20 0.04 0.12 -0.04 3.23 3.15 2ic3A1 TRP 406 HD1 -0.14 0.04 0.02 -0.04 7.22 7.10 2ic3A1 TRP 406 HE1 -0.06 0.00 -0.01 -0.04 10.20 10.09 2ic3A1 TRP 406 HE3 -0.29 0.04 -0.76 -0.04 7.59 6.54 2ic3A1 TRP 406 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.33 2ic3A1 TRP 406 HZ3 -0.17 -0.03 -0.05 -0.04 7.13 6.84 2ic3A1 TRP 406 HH2 -0.06 -0.02 -0.03 -0.04 7.19 7.03 2ic3A1 GLN 407 H -1.57 0.07 -0.55 -0.55 8.47 5.88 2ic3A1 GLN 407 HA 0.06 0.11 0.87 -0.75 4.36 4.65 2ic3A1 GLN 407 HB2 -2.55 -0.11 -0.05 -0.04 2.15 -0.60 2ic3A1 GLN 407 HB3 -0.67 0.07 -0.07 -0.04 2.02 1.31 2ic3A1 GLN 407 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 2ic3A1 GLN 407 HG3 0.41 -0.02 0.04 -0.04 2.39 2.78 2ic3A1 GLN 407 HE21 0.32 -0.04 -0.02 -0.04 6.97 7.19 2ic3A1 GLN 407 HE22 0.45 0.00 -0.01 -0.04 7.69 8.09 2ic3A1 ALA 408 H 0.02 0.03 0.13 -0.55 8.40 8.03 2ic3A1 ALA 408 HA 0.03 0.14 0.41 -0.75 4.34 4.17 2ic3A1 ALA 408 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 2ic3A1 THR 409 H 0.05 0.20 0.13 -0.55 8.28 8.11 2ic3A1 THR 409 HA 0.10 0.05 0.46 -0.75 4.39 4.25 2ic3A1 THR 409 HB 0.10 -0.05 -0.10 -0.04 4.32 4.24 2ic3A1 THR 409 HG23 0.12 -0.01 -0.06 -0.04 1.22 1.22 2ic3A1 TRP 410 H 0.18 0.21 0.01 -0.55 7.97 7.83 2ic3A1 TRP 410 HA -0.13 0.18 0.98 -0.75 4.62 4.89 2ic3A1 TRP 410 HB2 -0.09 -0.00 -0.17 -0.04 3.23 2.93 2ic3A1 TRP 410 HB3 -0.06 -0.01 0.05 -0.04 3.23 3.18 2ic3A1 TRP 410 HD1 -0.05 -0.01 -0.13 -0.04 7.22 6.99 2ic3A1 TRP 410 HE1 -0.04 -0.01 -0.12 -0.04 10.20 9.99 2ic3A1 TRP 410 HE3 -0.24 0.07 0.13 -0.04 7.59 7.52 2ic3A1 TRP 410 HZ2 -0.04 -0.04 -0.01 -0.04 7.44 7.31 2ic3A1 TRP 410 HZ3 -0.23 -0.04 0.02 -0.04 7.13 6.84 2ic3A1 TRP 410 HH2 -0.07 -0.05 0.01 -0.04 7.19 7.04 2ic3A1 ILE 411 H -0.64 0.15 0.02 -0.55 8.25 7.24 2ic3A1 ILE 411 HA -0.56 0.21 0.67 -0.75 4.18 3.74 2ic3A1 ILE 411 HB -0.47 -0.09 -0.06 -0.04 1.89 1.22 2ic3A1 ILE 411 HG12 -0.68 0.35 -0.13 -0.04 1.49 0.99 2ic3A1 ILE 411 HG13 -0.66 0.01 -0.02 -0.04 1.21 0.50 2ic3A1 ILE 411 HG23 -0.96 -0.00 -0.21 -0.04 0.93 -0.28 2ic3A1 ILE 411 HD13 -1.27 -0.05 -0.10 -0.04 0.88 -0.58 2ic3A1 PRO 412 HA -0.45 -0.00 0.47 -0.51 4.44 3.95 2ic3A1 PRO 412 HB2 0.03 0.10 0.04 -0.04 2.28 2.40 2ic3A1 PRO 412 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2ic3A1 PRO 412 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 2ic3A1 PRO 412 HG3 -0.14 0.02 0.03 -0.04 2.03 1.90 2ic3A1 PRO 412 HD2 -0.54 0.07 0.16 -0.04 3.68 3.32 2ic3A1 PRO 412 HD3 -0.43 0.19 0.22 -0.04 3.65 3.59 2ic3A1 GLU 413 H -0.17 0.04 0.16 -0.55 8.60 8.09 2ic3A1 GLU 413 HA -0.05 -0.06 0.29 -0.75 4.29 3.73 2ic3A1 GLU 413 HB2 0.02 -0.03 0.19 -0.04 2.09 2.22 2ic3A1 GLU 413 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 2ic3A1 GLU 413 HG2 0.07 0.18 0.05 -0.04 2.34 2.60 2ic3A1 GLU 413 HG3 0.30 -0.11 0.13 -0.04 2.34 2.62 2ic3A1 TRP 414 H 0.94 0.00 0.15 -0.55 7.97 8.51 2ic3A1 TRP 414 HA -0.08 0.42 0.92 -0.75 4.62 5.13 2ic3A1 TRP 414 HB2 -0.16 -0.07 -0.05 -0.04 3.23 2.92 2ic3A1 TRP 414 HB3 -0.37 0.08 -0.06 -0.04 3.23 2.84 2ic3A1 TRP 414 HD1 -0.16 -0.02 -0.08 -0.04 7.22 6.92 2ic3A1 TRP 414 HE1 -0.14 0.38 -0.01 -0.04 10.20 10.38 2ic3A1 TRP 414 HE3 -0.25 0.00 0.15 -0.04 7.59 7.45 2ic3A1 TRP 414 HZ2 -0.10 -0.21 0.06 -0.04 7.44 7.15 2ic3A1 TRP 414 HZ3 -0.11 0.03 0.03 -0.04 7.13 7.04 2ic3A1 TRP 414 HH2 -0.03 -0.05 0.05 -0.04 7.19 7.12 2ic3A1 GLU 415 H -0.20 0.02 0.05 -0.55 8.60 7.93 2ic3A1 GLU 415 HA -0.67 0.03 0.77 -0.75 4.29 3.66 2ic3A1 GLU 415 HB2 -0.18 0.14 -0.31 -0.04 2.09 1.70 2ic3A1 GLU 415 HB3 -0.14 -0.01 0.19 -0.04 1.99 1.98 2ic3A1 GLU 415 HG2 -0.17 0.02 -0.13 -0.04 2.34 2.01 2ic3A1 GLU 415 HG3 -0.20 -0.02 0.03 -0.04 2.34 2.11 2ic3A1 PHE 416 H -0.64 0.07 0.13 -0.55 8.34 7.35 2ic3A1 PHE 416 HA -0.15 0.15 0.46 -0.75 4.62 4.33 2ic3A1 PHE 416 HB2 -0.22 -0.07 0.18 -0.04 3.15 3.00 2ic3A1 PHE 416 HB3 -0.20 0.01 0.14 -0.04 3.06 2.97 2ic3A1 PHE 416 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.24 2ic3A1 PHE 416 HE2 0.02 0.04 -0.17 -0.04 7.38 7.22 2ic3A1 PHE 416 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 2ic3A1 VAL 417 H 0.07 0.40 0.18 -0.55 8.24 8.33 2ic3A1 VAL 417 HA -0.30 0.14 0.78 -0.75 4.13 3.99 2ic3A1 VAL 417 HB -0.01 -0.06 -0.03 -0.04 2.12 1.99 2ic3A1 VAL 417 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.73 2ic3A1 VAL 417 HG23 -0.07 0.07 -0.03 -0.04 0.95 0.88 2ic3A1 ASN 418 H -0.53 0.21 0.03 -0.55 8.53 7.69 2ic3A1 ASN 418 HA -0.33 0.09 0.43 -0.75 4.76 4.19 2ic3A1 ASN 418 HB2 -0.62 -0.02 0.05 -0.04 2.88 2.25 2ic3A1 ASN 418 HB3 -0.22 0.03 0.16 -0.04 2.79 2.72 2ic3A1 ASN 418 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2ic3A1 ASN 418 HD22 -0.03 0.05 0.26 -0.04 7.74 7.98 2ic3A1 THR 419 H -0.07 0.41 -0.56 -0.55 8.28 7.52 2ic3A1 THR 419 HA -0.02 0.16 0.72 -0.75 4.39 4.49 2ic3A1 THR 419 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 2ic3A1 THR 419 HG23 0.01 0.02 -0.03 -0.04 1.22 1.19 2ic3A1 PRO 420 HA 0.06 -0.13 0.04 -0.51 4.44 3.90 2ic3A1 PRO 420 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 2ic3A1 PRO 420 HB3 0.04 -0.06 0.08 -0.04 2.02 2.04 2ic3A1 PRO 420 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 2ic3A1 PRO 420 HG3 0.05 -0.04 -0.02 -0.04 2.03 1.98 2ic3A1 PRO 420 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 2ic3A1 PRO 420 HD3 -0.00 0.86 0.08 -0.04 3.65 4.54 2ic3A1 PRO 421 HA 0.05 -0.05 0.42 -0.51 4.44 4.35 2ic3A1 PRO 421 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 2ic3A1 PRO 421 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 2ic3A1 PRO 421 HG2 -0.03 -0.09 0.18 -0.04 2.03 2.05 2ic3A1 PRO 421 HG3 -0.03 0.15 0.15 -0.04 2.03 2.25 2ic3A1 PRO 421 HD2 0.01 0.17 0.52 -0.04 3.68 4.33 2ic3A1 PRO 421 HD3 0.01 0.04 0.15 -0.04 3.65 3.80 2ic3A1 LEU 422 H 0.07 0.12 0.14 -0.55 8.37 8.15 2ic3A1 LEU 422 HA 0.12 0.26 0.90 -0.75 4.35 4.87 2ic3A1 LEU 422 HB2 0.05 -0.04 0.07 -0.04 1.64 1.68 2ic3A1 LEU 422 HB3 0.07 0.04 -0.14 -0.04 1.64 1.57 2ic3A1 LEU 422 HG 0.11 -0.02 -0.11 -0.04 1.64 1.58 2ic3A1 LEU 422 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 2ic3A1 LEU 422 HD23 0.23 0.03 -0.24 -0.04 0.89 0.86 2ic3A1 VAL 423 H 0.15 0.70 0.33 -0.55 8.24 8.87 2ic3A1 VAL 423 HA 0.15 0.01 0.55 -0.75 4.13 4.09 2ic3A1 VAL 423 HB 0.14 0.02 0.15 -0.04 2.12 2.40 2ic3A1 VAL 423 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.85 2ic3A1 VAL 423 HG23 0.40 0.03 0.01 -0.04 0.95 1.35 2ic3A1 LYS 424 H -0.06 0.20 0.23 -0.55 8.42 8.24 2ic3A1 LYS 424 HA -0.14 0.13 0.80 -0.75 4.32 4.35 2ic3A1 LYS 424 HB2 -0.31 -0.05 0.15 -0.04 1.87 1.62 2ic3A1 LYS 424 HB3 -0.19 -0.01 -0.28 -0.04 1.79 1.27 2ic3A1 LYS 424 HG2 -0.55 -0.04 -0.02 -0.04 1.46 0.81 2ic3A1 LYS 424 HG3 -1.13 0.16 -0.21 -0.04 1.46 0.23 2ic3A1 LYS 424 HD2 -0.39 -0.01 -0.03 -0.04 1.69 1.23 2ic3A1 LYS 424 HD3 -0.24 -0.01 -0.06 -0.04 1.68 1.33 2ic3A1 LYS 424 HE2 -0.60 -0.01 -0.01 -0.04 2.99 2.32 2ic3A1 LYS 424 HE3 -1.71 0.06 -0.04 -0.04 2.99 1.26 2ic3A1 LEU 425 H -0.29 0.17 0.17 -0.55 8.37 7.87 2ic3A1 LEU 425 HA -0.18 0.13 0.89 -0.75 4.35 4.44 2ic3A1 LEU 425 HB2 -0.12 0.00 0.03 -0.04 1.64 1.50 2ic3A1 LEU 425 HB3 -0.10 0.08 0.03 -0.04 1.64 1.61 2ic3A1 LEU 425 HG -0.11 -0.08 -0.09 -0.04 1.64 1.32 2ic3A1 LEU 425 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 2ic3A1 LEU 425 HD23 -0.14 0.03 -0.05 -0.04 0.89 0.69 2ic3A1 TRP 426 H 0.19 0.15 0.19 -0.55 7.97 7.95 2ic3A1 TRP 426 HA 0.09 0.22 1.00 -0.75 4.62 5.18 2ic3A1 TRP 426 HB2 0.29 0.05 0.07 -0.04 3.23 3.60 2ic3A1 TRP 426 HB3 0.15 0.05 0.11 -0.04 3.23 3.51 2ic3A1 TRP 426 HD1 0.07 -0.02 0.02 -0.04 7.22 7.26 2ic3A1 TRP 426 HE1 0.05 -0.08 -0.02 -0.04 10.20 10.12 2ic3A1 TRP 426 HE3 0.06 0.05 0.05 -0.04 7.59 7.72 2ic3A1 TRP 426 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.40 2ic3A1 TRP 426 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.13 2ic3A1 TRP 426 HH2 0.03 -0.02 0.00 -0.04 7.19 7.16 2ic3A1 TYR 427 H 0.08 0.08 0.12 -0.55 8.29 8.03 2ic3A1 TYR 427 HA 0.09 0.13 0.57 -0.75 4.56 4.60 2ic3A1 TYR 427 HB2 0.09 0.12 0.09 -0.04 3.06 3.31 2ic3A1 TYR 427 HB3 0.15 0.20 -0.32 -0.04 2.98 2.97 2ic3A1 TYR 427 HD2 0.15 -0.05 -0.28 -0.04 7.15 6.94 2ic3A1 TYR 427 HE2 0.08 0.06 -0.06 -0.04 6.85 6.89 2ic3A1 GLN 428 H 0.15 0.36 0.24 -0.55 8.47 8.68 2ic3A1 GLN 428 HA -0.05 0.16 0.77 -0.75 4.36 4.49 2ic3A1 GLN 428 HB2 0.00 -0.02 -0.06 -0.04 2.15 2.03 2ic3A1 GLN 428 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 2ic3A1 GLN 428 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.32 2ic3A1 GLN 428 HG3 0.01 0.04 -0.00 -0.04 2.39 2.40 2ic3A1 GLN 428 HE21 -0.05 0.04 0.08 -0.04 6.97 7.00 2ic3A1 GLN 428 HE22 -0.03 -0.01 0.07 -0.04 7.69 7.68 2ic3A1 LEU 429 H 0.05 0.20 0.12 -0.55 8.37 8.19 2ic3A1 LEU 429 HA 0.15 0.15 0.96 -0.75 4.35 4.85 2ic3A1 LEU 429 HB2 0.08 -0.01 0.15 -0.04 1.64 1.83 2ic3A1 LEU 429 HB3 0.10 0.05 0.04 -0.04 1.64 1.78 2ic3A1 LEU 429 HG 0.23 0.01 -0.15 -0.04 1.64 1.69 2ic3A1 LEU 429 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2ic3A1 LEU 429 HD23 0.18 0.01 -0.09 -0.04 0.89 0.95 2ic3A1 GLU 430 H 0.11 0.14 0.18 -0.55 8.60 8.48 2ic3A1 GLU 430 HA 0.06 -0.03 0.42 -0.75 4.29 3.99 2ic3A1 GLU 430 HB2 0.13 0.01 0.00 -0.04 2.09 2.18 2ic3A1 GLU 430 HB3 0.05 0.06 0.02 -0.04 1.99 2.07 2ic3A1 GLU 430 HG2 0.08 -0.08 0.16 -0.04 2.34 2.46 2ic3A1 GLU 430 HG3 0.05 -0.01 0.02 -0.04 2.34 2.35 2ic3A1 LYS 431 H 0.05 0.10 0.25 -0.55 8.42 8.26 2ic3A1 LYS 431 HA 0.13 0.11 0.28 -0.75 4.32 4.09 2ic3A1 LYS 431 HB2 0.02 0.02 0.21 -0.04 1.87 2.09 2ic3A1 LYS 431 HB3 0.02 -0.03 0.10 -0.04 1.79 1.83 2ic3A1 LYS 431 HG2 0.01 -0.00 0.10 -0.04 1.46 1.53 2ic3A1 LYS 431 HG3 0.04 -0.03 0.19 -0.04 1.46 1.61 2ic3A1 LYS 431 HD2 0.11 0.05 0.07 -0.04 1.69 1.87 2ic3A1 LYS 431 HD3 0.04 0.04 0.08 -0.04 1.68 1.79 2ic3A1 LYS 431 HE2 0.07 -0.04 0.07 -0.04 2.99 3.05 2ic3A1 LYS 431 HE3 0.06 -0.02 0.03 -0.04 2.99 3.03 2ic3A1 GLU 432 H 0.00 0.21 -0.87 -0.55 8.60 7.39 2ic3A1 GLU 432 HA -0.24 0.11 0.67 -0.75 4.29 4.07 2ic3A1 GLU 432 HB2 -0.09 -0.07 -0.12 -0.04 2.09 1.77 2ic3A1 GLU 432 HB3 -0.15 0.05 -0.05 -0.04 1.99 1.79 2ic3A1 GLU 432 HG2 -0.03 0.06 -0.58 -0.04 2.34 1.75 2ic3A1 GLU 432 HG3 -0.04 -0.06 -0.12 -0.04 2.34 2.07 2ic3A1 PRO 433 HA -0.91 -0.04 0.31 -0.51 4.44 3.29 2ic3A1 PRO 433 HB2 -0.20 0.07 -0.05 -0.04 2.28 2.06 2ic3A1 PRO 433 HB3 -0.39 -0.01 0.07 -0.04 2.02 1.65 2ic3A1 PRO 433 HG2 -0.21 0.03 0.03 -0.04 2.03 1.84 2ic3A1 PRO 433 HG3 -0.19 0.02 0.05 -0.04 2.03 1.87 2ic3A1 PRO 433 HD2 -0.29 0.11 0.19 -0.04 3.68 3.65 2ic3A1 PRO 433 HD3 -0.66 0.14 0.14 -0.04 3.65 3.23 2ic3A1 ILE 434 H -0.08 0.04 0.11 -0.55 8.25 7.77 2ic3A1 ILE 434 HA -0.07 0.18 0.69 -0.75 4.18 4.23 2ic3A1 ILE 434 HB -0.01 -0.07 -0.10 -0.04 1.89 1.67 2ic3A1 ILE 434 HG12 -0.02 0.17 -0.14 -0.04 1.49 1.46 2ic3A1 ILE 434 HG13 0.06 -0.05 -0.06 -0.04 1.21 1.12 2ic3A1 ILE 434 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.84 2ic3A1 ILE 434 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.69 2ic3A1 VAL 435 H -0.04 0.22 0.16 -0.55 8.24 8.03 2ic3A1 VAL 435 HA -0.04 0.24 0.97 -0.75 4.13 4.55 2ic3A1 VAL 435 HB -0.03 0.01 0.01 -0.04 2.12 2.07 2ic3A1 VAL 435 HG13 -0.03 0.00 0.02 -0.04 0.97 0.92 2ic3A1 VAL 435 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.80 2ic3A1 GLY 436 H -0.03 0.18 0.08 -0.55 8.43 8.11 2ic3A1 GLY 436 HA2 -0.04 0.01 0.28 -0.51 4.01 3.75 2ic3A1 GLY 436 HA3 -0.03 0.10 0.42 -0.51 4.01 4.00 2ic3A1 ALA 437 H -0.05 0.02 -1.15 -0.55 8.40 6.67 2ic3A1 ALA 437 HA -0.07 0.12 0.42 -0.75 4.34 4.06 2ic3A1 ALA 437 HB3 -0.04 0.00 -0.23 -0.04 1.41 1.10 2ic3A1 GLU 438 H -0.16 0.17 0.20 -0.55 8.60 8.26 2ic3A1 GLU 438 HA -0.17 0.00 0.34 -0.75 4.29 3.71 2ic3A1 GLU 438 HB2 -0.26 0.08 0.18 -0.04 2.09 2.05 2ic3A1 GLU 438 HB3 -0.56 0.03 0.11 -0.04 1.99 1.53 2ic3A1 GLU 438 HG2 -0.54 0.01 -0.05 -0.04 2.34 1.71 2ic3A1 GLU 438 HG3 -0.23 -0.12 0.15 -0.04 2.34 2.09 2ic3A1 THR 439 H -0.17 -0.02 0.25 -0.55 8.28 7.79 2ic3A1 THR 439 HA -0.16 0.33 1.18 -0.75 4.39 4.98 2ic3A1 THR 439 HB -0.03 -0.11 0.18 -0.04 4.32 4.32 2ic3A1 THR 439 HG23 -0.28 0.00 -0.18 -0.04 1.22 0.72 2ic3A1 PHE 440 H -0.04 0.83 0.30 -0.55 8.34 8.87 2ic3A1 PHE 440 HA -0.09 0.10 0.80 -0.75 4.62 4.68 2ic3A1 PHE 440 HB2 -0.09 0.17 0.19 -0.04 3.15 3.38 2ic3A1 PHE 440 HB3 -0.04 -0.06 -0.07 -0.04 3.06 2.84 2ic3A1 PHE 440 HD2 -0.20 0.00 -0.16 -0.04 7.28 6.88 2ic3A1 PHE 440 HE2 -0.38 0.05 -0.20 -0.04 7.38 6.81 2ic3A1 PHE 440 HZ -0.31 0.23 -0.12 -0.04 7.32 7.08 2ic3A1 TYR 441 H 0.31 0.69 0.29 -0.55 8.29 9.03 2ic3A1 TYR 441 HA 0.06 0.08 0.89 -0.75 4.56 4.83 2ic3A1 TYR 441 HB2 0.06 0.18 0.30 -0.04 3.06 3.56 2ic3A1 TYR 441 HB3 0.03 -0.01 -0.08 -0.04 2.98 2.88 2ic3A1 TYR 441 HD2 0.01 0.13 -0.05 -0.04 7.15 7.20 2ic3A1 TYR 441 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2ic3A1 VAL 442 H 0.08 0.42 0.26 -0.55 8.24 8.45 2ic3A1 VAL 442 HA 0.10 0.40 1.26 -0.75 4.13 5.14 2ic3A1 VAL 442 HB 0.04 -0.10 0.00 -0.04 2.12 2.02 2ic3A1 VAL 442 HG13 0.07 0.03 -0.31 -0.04 0.97 0.72 2ic3A1 VAL 442 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.78 2ic3A1 ASP 443 H 0.02 0.55 0.41 -0.55 8.40 8.84 2ic3A1 ASP 443 HA 0.03 -0.06 0.42 -0.75 4.63 4.27 2ic3A1 ASP 443 HB2 0.02 0.12 -0.37 -0.04 2.71 2.44 2ic3A1 ASP 443 HB3 0.00 0.10 -0.12 -0.04 2.70 2.64 2ic3A1 GLY 444 H 0.03 0.12 0.03 -0.55 8.43 8.06 2ic3A1 GLY 444 HA2 0.00 0.42 0.83 -0.51 4.01 4.76 2ic3A1 GLY 444 HA3 0.02 -0.06 0.31 -0.51 4.01 3.76 2ic3A1 ALA 445 H 0.01 0.21 0.23 -0.55 8.40 8.31 2ic3A1 ALA 445 HA 0.03 0.18 1.05 -0.75 4.34 4.85 2ic3A1 ALA 445 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2ic3A1 ALA 446 H 0.02 0.17 0.23 -0.55 8.40 8.28 2ic3A1 ALA 446 HA 0.01 0.19 0.74 -0.75 4.34 4.53 2ic3A1 ALA 446 HB3 0.01 -0.01 -0.27 -0.04 1.41 1.11 2ic3A1 ASN 447 H 0.01 0.29 0.12 -0.55 8.53 8.40 2ic3A1 ASN 447 HA 0.01 0.17 0.84 -0.75 4.76 5.02 2ic3A1 ASN 447 HB2 0.01 0.11 0.13 -0.04 2.88 3.09 2ic3A1 ASN 447 HB3 0.00 -0.04 0.14 -0.04 2.79 2.85 2ic3A1 ASN 447 HD21 0.01 0.03 0.05 -0.04 7.03 7.07 2ic3A1 ASN 447 HD22 0.01 0.07 0.08 -0.04 7.74 7.86 2ic3A1 ARG 448 H 0.01 0.24 0.14 -0.55 8.46 8.29 2ic3A1 ARG 448 HA 0.00 -0.01 0.31 -0.75 4.34 3.88 2ic3A1 ARG 448 HB2 0.00 0.03 0.09 -0.04 1.90 1.99 2ic3A1 ARG 448 HB3 -0.00 0.06 0.14 -0.04 1.80 1.95 2ic3A1 ARG 448 HG2 0.01 0.02 0.14 -0.04 1.67 1.79 2ic3A1 ARG 448 HG3 0.00 0.05 0.08 -0.04 1.67 1.77 2ic3A1 ARG 448 HD2 -0.00 -0.11 0.04 -0.04 3.22 3.11 2ic3A1 ARG 448 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 2ic3A1 GLU 449 H 0.00 -0.09 -0.99 -0.55 8.60 6.98 2ic3A1 GLU 449 HA -0.00 0.23 0.87 -0.75 4.29 4.63 2ic3A1 GLU 449 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.01 2ic3A1 GLU 449 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 2ic3A1 GLU 449 HG2 0.00 -0.01 0.22 -0.04 2.34 2.51 2ic3A1 GLU 449 HG3 -0.00 0.04 0.14 -0.04 2.34 2.47 2ic3A1 THR 450 H 0.00 0.49 0.03 -0.55 8.28 8.25 2ic3A1 THR 450 HA 0.00 0.27 1.08 -0.75 4.39 4.99 2ic3A1 THR 450 HB 0.00 0.06 0.13 -0.04 4.32 4.47 2ic3A1 THR 450 HG23 0.00 -0.29 0.27 -0.04 1.22 1.16 2ic3A1 LYS 451 H 0.00 -0.01 0.27 -0.55 8.42 8.13 2ic3A1 LYS 451 HA 0.00 0.26 0.89 -0.75 4.32 4.71 2ic3A1 LEU 452 H 0.00 -0.01 0.27 -0.55 8.37 8.08 2ic3A1 LEU 452 HA 0.00 0.29 1.10 -0.75 4.35 4.99 2ic3A1 LEU 452 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 2ic3A1 LEU 452 HB3 0.00 0.15 0.11 -0.04 1.64 1.86 2ic3A1 LEU 452 HG 0.00 -0.07 0.09 -0.04 1.64 1.62 2ic3A1 LEU 452 HD13 0.00 0.03 -0.02 -0.04 0.93 0.89 2ic3A1 LEU 452 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 2ic3A1 GLY 453 H 0.00 0.58 0.35 -0.55 8.43 8.81 2ic3A1 GLY 453 HA2 0.00 0.13 0.70 -0.51 4.01 4.33 2ic3A1 GLY 453 HA3 0.01 -0.01 0.24 -0.51 4.01 3.73 2ic3A1 LYS 454 H 0.00 0.44 0.26 -0.55 8.42 8.56 2ic3A1 LYS 454 HA -0.01 0.11 0.91 -0.75 4.32 4.57 2ic3A1 LYS 454 HB2 -0.02 0.21 0.06 -0.04 1.87 2.07 2ic3A1 LYS 454 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 2ic3A1 LYS 454 HG2 -0.00 -0.09 0.06 -0.04 1.46 1.38 2ic3A1 LYS 454 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2ic3A1 LYS 454 HD2 -0.01 0.08 -0.11 -0.04 1.69 1.60 2ic3A1 LYS 454 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.52 2ic3A1 LYS 454 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2ic3A1 LYS 454 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2ic3A1 ALA 455 H -0.03 0.45 0.31 -0.55 8.40 8.59 2ic3A1 ALA 455 HA -0.02 0.18 1.30 -0.75 4.34 5.05 2ic3A1 ALA 455 HB3 -0.01 -0.03 0.01 -0.04 1.41 1.34 2ic3A1 GLY 456 H -0.05 0.72 0.48 -0.55 8.43 9.03 2ic3A1 GLY 456 HA2 -0.32 0.03 0.56 -0.51 4.01 3.77 2ic3A1 GLY 456 HA3 -0.18 0.24 0.62 -0.51 4.01 4.18 2ic3A1 TYR 457 H -0.43 0.46 0.36 -0.55 8.29 8.13 2ic3A1 TYR 457 HA -0.01 0.30 0.93 -0.75 4.56 5.02 2ic3A1 TYR 457 HB2 -0.06 -0.13 0.01 -0.04 3.06 2.83 2ic3A1 TYR 457 HB3 -0.19 -0.03 -0.24 -0.04 2.98 2.48 2ic3A1 TYR 457 HD2 -0.34 -0.02 -0.35 -0.04 7.15 6.40 2ic3A1 TYR 457 HE2 -0.24 0.05 -0.34 -0.04 6.85 6.27 2ic3A1 VAL 458 H 0.29 0.30 0.22 -0.55 8.24 8.50 2ic3A1 VAL 458 HA 0.21 0.21 0.68 -0.75 4.13 4.47 2ic3A1 VAL 458 HB 0.09 0.06 0.04 -0.04 2.12 2.28 2ic3A1 VAL 458 HG13 0.08 0.00 -0.14 -0.04 0.97 0.87 2ic3A1 VAL 458 HG23 0.13 -0.02 0.11 -0.04 0.95 1.12 2ic3A1 THR 459 H 0.14 0.62 0.17 -0.55 8.28 8.67 2ic3A1 THR 459 HA 0.19 0.42 1.14 -0.75 4.39 5.37 2ic3A1 THR 459 HB 0.18 0.09 0.06 -0.04 4.32 4.62 2ic3A1 THR 459 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2ic3A1 ASN 460 H -0.01 0.15 0.33 -0.55 8.53 8.46 2ic3A1 ASN 460 HA 0.05 0.19 0.71 -0.75 4.76 4.96 2ic3A1 ASN 460 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 2ic3A1 ASN 460 HB3 0.07 0.05 0.15 -0.04 2.79 3.02 2ic3A1 ASN 460 HD21 -0.08 0.03 0.14 -0.04 7.03 7.09 2ic3A1 ASN 460 HD22 -0.01 0.09 0.08 -0.04 7.74 7.86 2ic3A1 LYS 461 H -0.06 0.01 0.11 -0.55 8.42 7.94 2ic3A1 LYS 461 HA -0.02 0.15 0.42 -0.75 4.32 4.12 2ic3A1 LYS 461 HB2 -0.07 -0.06 0.11 -0.04 1.87 1.80 2ic3A1 LYS 461 HB3 -0.03 0.08 0.19 -0.04 1.79 1.98 2ic3A1 LYS 461 HG2 -0.05 0.06 0.07 -0.04 1.46 1.50 2ic3A1 LYS 461 HG3 -0.10 -0.11 0.10 -0.04 1.46 1.31 2ic3A1 LYS 461 HD2 -0.11 -0.00 0.07 -0.04 1.69 1.61 2ic3A1 LYS 461 HD3 -0.05 0.04 0.06 -0.04 1.68 1.69 2ic3A1 LYS 461 HE2 -0.06 0.02 0.03 -0.04 2.99 2.94 2ic3A1 LYS 461 HE3 -0.10 -0.04 0.05 -0.04 2.99 2.85 2ic3A1 GLY 462 H 0.02 0.08 -1.42 -0.55 8.43 6.56 2ic3A1 GLY 462 HA2 0.03 0.08 0.20 -0.51 4.01 3.81 2ic3A1 GLY 462 HA3 0.02 0.14 0.48 -0.51 4.01 4.14 2ic3A1 ARG 463 H 0.04 -0.03 -0.42 -0.55 8.46 7.49 2ic3A1 ARG 463 HA 0.08 0.13 0.50 -0.75 4.34 4.30 2ic3A1 ARG 463 HB2 0.08 -0.12 0.03 -0.04 1.90 1.85 2ic3A1 ARG 463 HB3 0.14 0.08 -0.12 -0.04 1.80 1.85 2ic3A1 ARG 463 HG2 0.06 0.06 -0.04 -0.04 1.67 1.71 2ic3A1 ARG 463 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.58 2ic3A1 ARG 463 HD2 0.09 0.04 -0.03 -0.04 3.22 3.28 2ic3A1 ARG 463 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 2ic3A1 GLN 464 H 0.12 0.24 0.24 -0.55 8.47 8.52 2ic3A1 GLN 464 HA 0.23 0.21 0.88 -0.75 4.36 4.92 2ic3A1 GLN 464 HB2 0.07 0.03 0.12 -0.04 2.15 2.33 2ic3A1 GLN 464 HB3 0.06 -0.01 0.02 -0.04 2.02 2.06 2ic3A1 GLN 464 HG2 0.07 0.11 0.12 -0.04 2.40 2.66 2ic3A1 GLN 464 HG3 0.09 -0.05 0.02 -0.04 2.39 2.40 2ic3A1 GLN 464 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2ic3A1 GLN 464 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.63 2ic3A1 LYS 465 H 0.09 0.50 0.25 -0.55 8.42 8.71 2ic3A1 LYS 465 HA -0.03 0.12 0.52 -0.75 4.32 4.18 2ic3A1 LYS 465 HB2 0.03 0.12 -0.04 -0.04 1.87 1.94 2ic3A1 LYS 465 HB3 -0.54 -0.09 -0.09 -0.04 1.79 1.04 2ic3A1 LYS 465 HG2 -0.27 0.01 -0.56 -0.04 1.46 0.60 2ic3A1 LYS 465 HG3 -0.10 0.02 0.06 -0.04 1.46 1.40 2ic3A1 LYS 465 HD2 -0.34 -0.04 -0.13 -0.04 1.69 1.14 2ic3A1 LYS 465 HD3 -0.18 0.00 -0.16 -0.04 1.68 1.30 2ic3A1 LYS 465 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2ic3A1 LYS 465 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 2ic3A1 VAL 466 H -0.09 0.26 0.18 -0.55 8.24 8.04 2ic3A1 VAL 466 HA -0.15 0.18 0.92 -0.75 4.13 4.33 2ic3A1 VAL 466 HB -0.04 -0.03 0.03 -0.04 2.12 2.04 2ic3A1 VAL 466 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 2ic3A1 VAL 466 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 2ic3A1 VAL 467 H -0.10 0.60 0.31 -0.55 8.24 8.50 2ic3A1 VAL 467 HA -0.05 0.23 0.95 -0.75 4.13 4.51 2ic3A1 VAL 467 HB -0.03 0.07 0.09 -0.04 2.12 2.21 2ic3A1 VAL 467 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.72 2ic3A1 VAL 467 HG23 -0.05 0.06 0.04 -0.04 0.95 0.96 2ic3A1 PRO 468 HA -0.01 0.09 0.81 -0.51 4.44 4.81 2ic3A1 PRO 468 HB2 -0.01 0.01 0.00 -0.04 2.28 2.25 2ic3A1 PRO 468 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 2ic3A1 PRO 468 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2ic3A1 PRO 468 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2ic3A1 PRO 468 HD2 -0.01 0.10 0.28 -0.04 3.68 4.00 2ic3A1 PRO 468 HD3 -0.02 0.20 0.22 -0.04 3.65 4.00 2ic3A1 LEU 469 H -0.00 0.88 0.45 -0.55 8.37 9.16 2ic3A1 LEU 469 HA 0.00 0.22 1.09 -0.75 4.35 4.91 2ic3A1 LEU 469 HB2 0.00 -0.07 -0.05 -0.04 1.64 1.48 2ic3A1 LEU 469 HB3 0.00 0.05 -0.10 -0.04 1.64 1.55 2ic3A1 LEU 469 HG -0.00 -0.05 -0.37 -0.04 1.64 1.18 2ic3A1 LEU 469 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2ic3A1 LEU 469 HD23 0.01 0.10 -0.15 -0.04 0.89 0.81 2ic3A1 THR 470 H 0.00 0.18 0.13 -0.55 8.28 8.05 2ic3A1 THR 470 HA 0.00 0.03 0.65 -0.75 4.39 4.32 2ic3A1 THR 470 HB 0.00 0.01 0.02 -0.04 4.32 4.31 2ic3A1 THR 470 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2ic3A1 ASN 471 H 0.00 -0.03 -0.04 -0.55 8.53 7.91 2ic3A1 ASN 471 HA 0.00 0.37 0.62 -0.75 4.76 5.00 2ic3A1 ASN 471 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2ic3A1 ASN 471 HB3 0.00 -0.08 0.06 -0.04 2.79 2.72 2ic3A1 ASN 471 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2ic3A1 ASN 471 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 2ic3A1 THR 472 H 0.00 0.41 0.06 -0.55 8.28 8.21 2ic3A1 THR 472 HA 0.00 0.20 0.81 -0.75 4.39 4.65 2ic3A1 THR 472 HB 0.01 -0.03 -0.23 -0.04 4.32 4.02 2ic3A1 THR 472 HG23 0.02 0.02 -0.17 -0.04 1.22 1.04 2ic3A1 THR 473 H 0.01 0.13 0.01 -0.55 8.28 7.88 2ic3A1 THR 473 HA -0.00 0.30 0.80 -0.75 4.39 4.73 2ic3A1 THR 473 HB -0.00 -0.20 0.05 -0.04 4.32 4.13 2ic3A1 THR 473 HG23 -0.04 -0.06 -0.02 -0.04 1.22 1.06 2ic3A1 ASN 474 H -0.00 0.26 0.02 -0.55 8.53 8.25 2ic3A1 ASN 474 HA 0.02 0.05 0.30 -0.75 4.76 4.38 2ic3A1 ASN 474 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 2ic3A1 ASN 474 HB3 0.00 0.01 0.03 -0.04 2.79 2.80 2ic3A1 ASN 474 HD21 0.04 0.04 0.13 -0.04 7.03 7.20 2ic3A1 ASN 474 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 2ic3A1 GLN 475 H -0.05 0.10 -0.22 -0.55 8.47 7.76 2ic3A1 GLN 475 HA 0.03 0.04 0.47 -0.75 4.36 4.15 2ic3A1 GLN 475 HB2 -0.20 -0.12 0.14 -0.04 2.15 1.92 2ic3A1 GLN 475 HB3 -0.58 0.04 0.03 -0.04 2.02 1.47 2ic3A1 GLN 475 HG2 -0.22 -0.01 0.04 -0.04 2.40 2.18 2ic3A1 GLN 475 HG3 -0.17 0.01 0.06 -0.04 2.39 2.25 2ic3A1 GLN 475 HE21 -0.31 0.08 -0.01 -0.04 6.97 6.69 2ic3A1 GLN 475 HE22 -0.23 -0.03 0.01 -0.04 7.69 7.39 2ic3A1 LYS 476 H -0.01 0.09 -0.06 -0.55 8.42 7.89 2ic3A1 LYS 476 HA 0.14 -0.00 0.29 -0.75 4.32 3.98 2ic3A1 LYS 476 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 2ic3A1 LYS 476 HB3 0.02 -0.08 0.12 -0.04 1.79 1.81 2ic3A1 LYS 476 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 2ic3A1 LYS 476 HG3 0.03 0.06 -0.33 -0.04 1.46 1.18 2ic3A1 LYS 476 HD2 0.05 -0.07 0.03 -0.04 1.69 1.66 2ic3A1 LYS 476 HD3 0.03 0.03 0.02 -0.04 1.68 1.73 2ic3A1 LYS 476 HE2 0.01 0.13 -0.00 -0.04 2.99 3.09 2ic3A1 LYS 476 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.92 2ic3A1 THR 477 H 0.04 0.61 -0.54 -0.55 8.28 7.85 2ic3A1 THR 477 HA 0.04 0.02 0.53 -0.75 4.39 4.23 2ic3A1 THR 477 HB 0.03 -0.07 -0.13 -0.04 4.32 4.11 2ic3A1 THR 477 HG23 0.02 -0.04 -0.30 -0.04 1.22 0.86 2ic3A1 GLU 478 H 0.09 0.81 0.34 -0.55 8.60 9.29 2ic3A1 GLU 478 HA 0.07 -0.06 0.41 -0.75 4.29 3.95 2ic3A1 GLU 478 HB2 0.17 0.01 0.17 -0.04 2.09 2.41 2ic3A1 GLU 478 HB3 0.12 -0.16 0.13 -0.04 1.99 2.04 2ic3A1 GLU 478 HG2 0.07 0.22 0.20 -0.04 2.34 2.79 2ic3A1 GLU 478 HG3 0.11 0.02 0.16 -0.04 2.34 2.58 2ic3A1 LEU 479 H 0.12 0.29 -0.82 -0.55 8.37 7.40 2ic3A1 LEU 479 HA 0.05 0.04 0.45 -0.75 4.35 4.14 2ic3A1 LEU 479 HB2 0.12 0.08 -0.08 -0.04 1.64 1.71 2ic3A1 LEU 479 HB3 0.04 0.01 -0.07 -0.04 1.64 1.57 2ic3A1 LEU 479 HG -0.05 -0.11 -0.11 -0.04 1.64 1.32 2ic3A1 LEU 479 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2ic3A1 LEU 479 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.81 2ic3A1 GLN 480 H 0.07 0.86 -0.23 -0.55 8.47 8.62 2ic3A1 GLN 480 HA 0.10 0.07 0.50 -0.75 4.36 4.28 2ic3A1 GLN 480 HB2 0.04 0.14 0.23 -0.04 2.15 2.53 2ic3A1 GLN 480 HB3 0.06 -0.01 -0.06 -0.04 2.02 1.96 2ic3A1 GLN 480 HG2 0.03 0.19 0.04 -0.04 2.40 2.61 2ic3A1 GLN 480 HG3 0.02 -0.07 -0.07 -0.04 2.39 2.24 2ic3A1 GLN 480 HE21 -0.11 0.01 -0.05 -0.04 6.97 6.79 2ic3A1 GLN 480 HE22 -0.04 -0.02 -0.10 -0.04 7.69 7.48 2ic3A1 ALA 481 H 0.05 0.48 -0.06 -0.55 8.40 8.32 2ic3A1 ALA 481 HA -0.02 0.07 0.28 -0.75 4.34 3.92 2ic3A1 ALA 481 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 2ic3A1 ILE 482 H 0.05 0.43 -0.11 -0.55 8.25 8.07 2ic3A1 ILE 482 HA 0.04 -0.01 0.21 -0.75 4.18 3.67 2ic3A1 ILE 482 HB 0.06 0.00 0.01 -0.04 1.89 1.92 2ic3A1 ILE 482 HG12 0.02 0.02 -0.06 -0.04 1.49 1.42 2ic3A1 ILE 482 HG13 0.03 0.02 -0.06 -0.04 1.21 1.15 2ic3A1 ILE 482 HG23 0.05 0.02 -0.34 -0.04 0.93 0.62 2ic3A1 ILE 482 HD13 0.05 0.03 -0.02 -0.04 0.88 0.90 2ic3A1 TYR 483 H 0.16 0.20 -0.84 -0.55 8.29 7.25 2ic3A1 TYR 483 HA -0.01 -0.05 0.16 -0.75 4.56 3.91 2ic3A1 TYR 483 HB2 -0.01 0.02 0.11 -0.04 3.06 3.14 2ic3A1 TYR 483 HB3 -0.01 0.22 0.17 -0.04 2.98 3.32 2ic3A1 TYR 483 HD2 -0.02 -0.03 -0.11 -0.04 7.15 6.96 2ic3A1 TYR 483 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.66 2ic3A1 LEU 484 H 0.01 0.44 0.00 -0.55 8.37 8.28 2ic3A1 LEU 484 HA -0.20 0.02 0.41 -0.75 4.35 3.82 2ic3A1 LEU 484 HB2 -0.08 -0.01 -0.02 -0.04 1.64 1.49 2ic3A1 LEU 484 HB3 -0.14 -0.04 0.02 -0.04 1.64 1.44 2ic3A1 LEU 484 HG -0.28 -0.02 -0.21 -0.04 1.64 1.09 2ic3A1 LEU 484 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.74 2ic3A1 LEU 484 HD23 -0.45 -0.01 -0.13 -0.04 0.89 0.26 2ic3A1 ALA 485 H -0.05 0.58 -0.13 -0.55 8.40 8.26 2ic3A1 ALA 485 HA -0.39 -0.05 0.22 -0.75 4.34 3.36 2ic3A1 ALA 485 HB3 0.03 0.04 0.01 -0.04 1.41 1.44 2ic3A1 LEU 486 H -0.02 0.42 -0.11 -0.55 8.37 8.11 2ic3A1 LEU 486 HA 0.04 -0.00 0.19 -0.75 4.35 3.82 2ic3A1 LEU 486 HB2 -0.11 0.11 -0.10 -0.04 1.64 1.49 2ic3A1 LEU 486 HB3 -0.04 0.00 -0.06 -0.04 1.64 1.51 2ic3A1 LEU 486 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 2ic3A1 LEU 486 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 2ic3A1 LEU 486 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 2ic3A1 GLN 487 H -0.14 0.28 -1.12 -0.55 8.47 6.93 2ic3A1 GLN 487 HA -0.13 0.04 0.53 -0.75 4.36 4.05 2ic3A1 GLN 487 HB2 -0.15 0.31 0.25 -0.04 2.15 2.52 2ic3A1 GLN 487 HB3 -0.13 -0.13 0.00 -0.04 2.02 1.73 2ic3A1 GLN 487 HG2 -0.58 -0.10 -0.04 -0.04 2.40 1.64 2ic3A1 GLN 487 HG3 -0.68 0.61 0.22 -0.04 2.39 2.50 2ic3A1 GLN 487 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.78 2ic3A1 GLN 487 HE22 -0.17 0.01 0.01 -0.04 7.69 7.50 2ic3A1 ASP 488 H 0.03 0.35 0.08 -0.55 8.40 8.31 2ic3A1 ASP 488 HA 0.06 0.18 0.80 -0.75 4.63 4.92 2ic3A1 ASP 488 HB2 0.17 -0.08 0.18 -0.04 2.71 2.94 2ic3A1 ASP 488 HB3 0.09 -0.03 0.06 -0.04 2.70 2.79 2ic3A1 SER 489 H 0.10 0.33 -0.57 -0.55 8.46 7.77 2ic3A1 SER 489 HA 0.13 0.03 0.83 -0.75 4.49 4.72 2ic3A1 SER 489 HB2 0.07 -0.10 -0.04 -0.04 3.95 3.84 2ic3A1 SER 489 HB3 0.67 -0.02 -0.20 -0.04 3.93 4.34 2ic3A1 GLY 490 H -0.05 0.02 0.13 -0.55 8.43 7.98 2ic3A1 GLY 490 HA2 0.00 0.15 0.49 -0.51 4.01 4.14 2ic3A1 GLY 490 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 2ic3A1 LEU 491 H -0.00 0.11 0.18 -0.55 8.37 8.11 2ic3A1 LEU 491 HA 0.01 0.21 0.41 -0.75 4.35 4.23 2ic3A1 LEU 491 HB2 0.01 -0.03 0.15 -0.04 1.64 1.72 2ic3A1 LEU 491 HB3 0.01 -0.08 0.27 -0.04 1.64 1.81 2ic3A1 LEU 491 HG 0.01 0.11 0.08 -0.04 1.64 1.81 2ic3A1 LEU 491 HD13 0.01 -0.03 0.10 -0.04 0.93 0.97 2ic3A1 LEU 491 HD23 0.02 0.02 0.09 -0.04 0.89 0.98 2ic3A1 GLU 492 H -0.01 0.09 -0.56 -0.55 8.60 7.57 2ic3A1 GLU 492 HA 0.01 0.47 0.82 -0.75 4.29 4.84 2ic3A1 GLU 492 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 2ic3A1 GLU 492 HB3 0.01 0.05 -0.04 -0.04 1.99 1.96 2ic3A1 GLU 492 HG2 -0.01 -0.08 -0.08 -0.04 2.34 2.13 2ic3A1 GLU 492 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 2ic3A1 VAL 493 H 0.02 0.46 0.27 -0.55 8.24 8.43 2ic3A1 VAL 493 HA -0.07 0.00 0.67 -0.75 4.13 3.98 2ic3A1 VAL 493 HB -0.04 0.10 -0.35 -0.04 2.12 1.79 2ic3A1 VAL 493 HG13 0.05 0.01 -0.25 -0.04 0.97 0.74 2ic3A1 VAL 493 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 2ic3A1 ASN 494 H -0.08 0.60 0.24 -0.55 8.53 8.74 2ic3A1 ASN 494 HA 0.09 0.29 1.14 -0.75 4.76 5.52 2ic3A1 ASN 494 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 2ic3A1 ASN 494 HB3 0.09 0.01 0.03 -0.04 2.79 2.87 2ic3A1 ASN 494 HD21 -0.00 -0.12 -0.07 -0.04 7.03 6.79 2ic3A1 ASN 494 HD22 -0.02 0.02 -0.24 -0.04 7.74 7.46 2ic3A1 ILE 495 H -0.03 0.84 0.46 -0.55 8.25 8.98 2ic3A1 ILE 495 HA 0.01 0.30 1.14 -0.75 4.18 4.88 2ic3A1 ILE 495 HB -0.01 0.02 0.11 -0.04 1.89 1.96 2ic3A1 ILE 495 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.42 2ic3A1 ILE 495 HG13 0.16 0.07 -0.08 -0.04 1.21 1.31 2ic3A1 ILE 495 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.73 2ic3A1 ILE 495 HD13 0.07 -0.01 -0.37 -0.04 0.88 0.53 2ic3A1 VAL 496 H -0.09 0.53 0.36 -0.55 8.24 8.50 2ic3A1 VAL 496 HA -0.07 0.41 1.17 -0.75 4.13 4.88 2ic3A1 VAL 496 HB -0.41 -0.09 0.16 -0.04 2.12 1.74 2ic3A1 VAL 496 HG13 0.04 0.00 -0.19 -0.04 0.97 0.77 2ic3A1 VAL 496 HG23 -0.30 0.00 -0.23 -0.04 0.95 0.38 2ic3A1 THR 497 H 0.03 0.70 0.32 -0.55 8.28 8.77 2ic3A1 THR 497 HA 0.05 0.27 0.98 -0.75 4.39 4.93 2ic3A1 THR 497 HB 0.12 -0.26 0.10 -0.04 4.32 4.23 2ic3A1 THR 497 HG23 0.04 0.03 -0.19 -0.04 1.22 1.06 2ic3A1 ASP 498 H 0.08 0.13 0.21 -0.55 8.40 8.28 2ic3A1 ASP 498 HA -0.25 0.33 0.93 -0.75 4.63 4.89 2ic3A1 ASP 498 HB2 0.00 -0.06 0.15 -0.04 2.71 2.76 2ic3A1 ASP 498 HB3 -0.13 0.11 -0.03 -0.04 2.70 2.60 2ic3A1 SER 499 H 0.23 0.07 -0.00 -0.55 8.46 8.21 2ic3A1 SER 499 HA 0.24 0.22 0.79 -0.75 4.49 4.98 2ic3A1 SER 499 HB2 0.16 0.13 0.12 -0.04 3.95 4.33 2ic3A1 SER 499 HB3 0.14 0.08 0.18 -0.04 3.93 4.29 2ic3A1 GLN 500 H 0.21 0.38 0.14 -0.55 8.47 8.65 2ic3A1 GLN 500 HA -0.36 0.09 0.28 -0.75 4.36 3.62 2ic3A1 GLN 500 HB2 -0.04 -0.03 0.10 -0.04 2.15 2.13 2ic3A1 GLN 500 HB3 -0.24 0.08 0.04 -0.04 2.02 1.87 2ic3A1 GLN 500 HG2 -1.07 0.00 0.01 -0.04 2.40 1.30 2ic3A1 GLN 500 HG3 -0.02 0.03 0.10 -0.04 2.39 2.46 2ic3A1 GLN 500 HE21 -0.13 0.05 0.01 -0.04 6.97 6.86 2ic3A1 GLN 500 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2ic3A1 TYR 501 H 0.18 -0.02 -0.51 -0.55 8.29 7.39 2ic3A1 TYR 501 HA -0.01 0.15 0.30 -0.75 4.56 4.24 2ic3A1 TYR 501 HB2 0.02 0.06 0.03 -0.04 3.06 3.13 2ic3A1 TYR 501 HB3 0.04 -0.12 0.05 -0.04 2.98 2.91 2ic3A1 TYR 501 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.04 2ic3A1 TYR 501 HE2 0.05 0.02 -0.14 -0.04 6.85 6.73 2ic3A1 ALA 502 H 0.05 0.01 -0.07 -0.55 8.40 7.84 2ic3A1 ALA 502 HA -0.35 0.04 0.29 -0.75 4.34 3.57 2ic3A1 ALA 502 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.27 2ic3A1 LEU 503 H -0.01 0.64 -0.40 -0.55 8.37 8.06 2ic3A1 LEU 503 HA -0.01 0.02 0.30 -0.75 4.35 3.91 2ic3A1 LEU 503 HB2 0.04 -0.09 -0.12 -0.04 1.64 1.43 2ic3A1 LEU 503 HB3 -0.11 0.16 0.14 -0.04 1.64 1.79 2ic3A1 LEU 503 HG -0.07 0.06 -0.21 -0.04 1.64 1.38 2ic3A1 LEU 503 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2ic3A1 LEU 503 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 2ic3A1 GLY 504 H -0.10 0.68 0.03 -0.55 8.43 8.49 2ic3A1 GLY 504 HA2 -0.04 -0.00 0.24 -0.51 4.01 3.70 2ic3A1 GLY 504 HA3 -0.07 0.04 0.29 -0.51 4.01 3.76 2ic3A1 ILE 505 H -0.21 0.26 -0.49 -0.55 8.25 7.26 2ic3A1 ILE 505 HA -0.10 0.08 0.53 -0.75 4.18 3.93 2ic3A1 ILE 505 HB -0.28 -0.02 0.07 -0.04 1.89 1.62 2ic3A1 ILE 505 HG12 -0.70 0.45 -0.04 -0.04 1.49 1.16 2ic3A1 ILE 505 HG13 -0.75 -0.15 -0.11 -0.04 1.21 0.16 2ic3A1 ILE 505 HG23 -0.49 -0.01 -0.10 -0.04 0.93 0.29 2ic3A1 ILE 505 HD13 -0.11 -0.02 -0.15 -0.04 0.88 0.56 2ic3A1 ILE 506 H -0.09 0.41 0.07 -0.55 8.25 8.09 2ic3A1 ILE 506 HA 0.04 0.07 0.39 -0.75 4.18 3.93 2ic3A1 ILE 506 HB 0.01 0.05 0.14 -0.04 1.89 2.05 2ic3A1 ILE 506 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 2ic3A1 ILE 506 HG13 -0.07 0.17 0.16 -0.04 1.21 1.44 2ic3A1 ILE 506 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.85 2ic3A1 ILE 506 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.74 2ic3A1 GLN 507 H 0.01 0.72 0.03 -0.55 8.47 8.68 2ic3A1 GLN 507 HA 0.05 0.01 0.29 -0.75 4.36 3.96 2ic3A1 GLN 507 HB2 0.02 0.02 -0.11 -0.04 2.15 2.03 2ic3A1 GLN 507 HB3 0.05 0.02 -0.13 -0.04 2.02 1.92 2ic3A1 GLN 507 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 2ic3A1 GLN 507 HG3 -0.00 -0.08 -0.09 -0.04 2.39 2.18 2ic3A1 GLN 507 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 2ic3A1 GLN 507 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2ic3A1 ALA 508 H 0.07 0.23 -0.61 -0.55 8.40 7.54 2ic3A1 ALA 508 HA 0.15 -0.02 0.29 -0.75 4.34 4.00 2ic3A1 ALA 508 HB3 0.16 0.03 0.03 -0.04 1.41 1.58 2ic3A1 GLN 509 H 0.07 0.38 -1.12 -0.55 8.47 7.26 2ic3A1 GLN 509 HA 0.07 0.05 0.33 -0.75 4.36 4.06 2ic3A1 GLN 509 HB2 -0.07 -0.06 -0.02 -0.04 2.15 1.97 2ic3A1 GLN 509 HB3 -0.50 -0.02 0.12 -0.04 2.02 1.58 2ic3A1 GLN 509 HG2 -0.05 -0.05 0.01 -0.04 2.40 2.27 2ic3A1 GLN 509 HG3 0.00 0.43 0.09 -0.04 2.39 2.87 2ic3A1 GLN 509 HE21 -0.05 -0.07 0.11 -0.04 6.97 6.92 2ic3A1 GLN 509 HE22 -0.09 -0.01 0.07 -0.04 7.69 7.62 2ic3A1 PRO 510 HA 0.11 0.02 0.52 -0.51 4.44 4.58 2ic3A1 PRO 510 HB2 0.14 0.02 -0.04 -0.04 2.28 2.35 2ic3A1 PRO 510 HB3 0.12 -0.01 -0.15 -0.04 2.02 1.95 2ic3A1 PRO 510 HG2 0.11 -0.01 -0.11 -0.04 2.03 1.98 2ic3A1 PRO 510 HG3 -0.02 -0.03 -0.12 -0.04 2.03 1.82 2ic3A1 PRO 510 HD2 0.20 0.04 0.15 -0.04 3.68 4.03 2ic3A1 PRO 510 HD3 0.09 0.26 -0.24 -0.04 3.65 3.72 2ic3A1 ASP 511 H 0.14 0.20 0.42 -0.55 8.40 8.61 2ic3A1 ASP 511 HA 0.17 0.27 0.92 -0.75 4.63 5.24 2ic3A1 ASP 511 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 2ic3A1 ASP 511 HB3 0.33 0.05 -0.02 -0.04 2.70 3.01 2ic3A1 LYS 512 H 0.12 0.24 0.38 -0.55 8.42 8.61 2ic3A1 LYS 512 HA 0.05 0.19 0.79 -0.75 4.32 4.60 2ic3A1 LYS 512 HB2 0.10 -0.00 -0.02 -0.04 1.87 1.90 2ic3A1 LYS 512 HB3 0.12 -0.06 0.01 -0.04 1.79 1.82 2ic3A1 LYS 512 HG2 0.11 -0.03 -0.18 -0.04 1.46 1.31 2ic3A1 LYS 512 HG3 0.08 -0.01 -0.31 -0.04 1.46 1.18 2ic3A1 LYS 512 HD2 0.04 0.02 0.08 -0.04 1.69 1.78 2ic3A1 LYS 512 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2ic3A1 LYS 512 HE2 0.05 0.19 -0.08 -0.04 2.99 3.11 2ic3A1 LYS 512 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.86 2ic3A1 SER 513 H 0.06 0.38 0.14 -0.55 8.46 8.50 2ic3A1 SER 513 HA 0.10 0.08 0.45 -0.75 4.49 4.36 2ic3A1 SER 513 HB2 0.31 0.15 -0.24 -0.04 3.95 4.14 2ic3A1 SER 513 HB3 0.15 0.07 -0.37 -0.04 3.93 3.74 2ic3A1 GLU 514 H -0.05 0.23 0.15 -0.55 8.60 8.38 2ic3A1 GLU 514 HA 0.01 0.25 0.89 -0.75 4.29 4.69 2ic3A1 GLU 514 HB2 -0.03 0.04 0.01 -0.04 2.09 2.07 2ic3A1 GLU 514 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.90 2ic3A1 GLU 514 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.31 2ic3A1 GLU 514 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 2ic3A1 SER 515 H 0.07 0.09 0.04 -0.55 8.46 8.11 2ic3A1 SER 515 HA 0.05 0.09 0.50 -0.75 4.49 4.38 2ic3A1 SER 515 HB2 0.22 0.10 0.14 -0.04 3.95 4.37 2ic3A1 SER 515 HB3 0.26 -0.07 0.14 -0.04 3.93 4.22 2ic3A1 GLU 516 H 0.01 0.27 0.24 -0.55 8.60 8.57 2ic3A1 GLU 516 HA -0.01 0.13 0.25 -0.75 4.29 3.91 2ic3A1 GLU 516 HB2 -0.03 0.01 -0.05 -0.04 2.09 1.97 2ic3A1 GLU 516 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 2ic3A1 GLU 516 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 2ic3A1 GLU 516 HG3 0.00 0.13 0.20 -0.04 2.34 2.63 2ic3A1 LEU 517 H -0.02 0.03 -0.32 -0.55 8.37 7.51 2ic3A1 LEU 517 HA -0.18 0.13 0.41 -0.75 4.35 3.96 2ic3A1 LEU 517 HB2 -0.08 0.05 0.05 -0.04 1.64 1.62 2ic3A1 LEU 517 HB3 -0.02 -0.12 0.08 -0.04 1.64 1.54 2ic3A1 LEU 517 HG -0.11 -0.01 -0.29 -0.04 1.64 1.20 2ic3A1 LEU 517 HD13 -0.41 0.02 -0.02 -0.04 0.93 0.48 2ic3A1 LEU 517 HD23 -0.01 0.00 -0.24 -0.04 0.89 0.61 2ic3A1 VAL 518 H 0.02 0.05 -0.07 -0.55 8.24 7.69 2ic3A1 VAL 518 HA -0.03 -0.01 0.26 -0.75 4.13 3.59 2ic3A1 VAL 518 HB 0.14 0.05 -0.03 -0.04 2.12 2.24 2ic3A1 VAL 518 HG13 -0.15 0.03 -0.11 -0.04 0.97 0.70 2ic3A1 VAL 518 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.83 2ic3A1 ASN 519 H -0.01 0.25 -1.24 -0.55 8.53 6.99 2ic3A1 ASN 519 HA 0.01 0.10 0.44 -0.75 4.76 4.55 2ic3A1 ASN 519 HB2 -0.00 0.08 -0.11 -0.04 2.88 2.81 2ic3A1 ASN 519 HB3 -0.02 -0.01 -0.12 -0.04 2.79 2.60 2ic3A1 ASN 519 HD21 0.04 0.26 -0.01 -0.04 7.03 7.27 2ic3A1 ASN 519 HD22 0.04 -0.09 -0.62 -0.04 7.74 7.04 2ic3A1 GLN 520 H -0.09 1.17 0.24 -0.55 8.47 9.25 2ic3A1 GLN 520 HA -0.02 0.06 0.49 -0.75 4.36 4.14 2ic3A1 GLN 520 HB2 -0.43 -0.12 0.20 -0.04 2.15 1.76 2ic3A1 GLN 520 HB3 -0.20 -0.02 0.03 -0.04 2.02 1.80 2ic3A1 GLN 520 HG2 -0.12 0.01 0.04 -0.04 2.40 2.29 2ic3A1 GLN 520 HG3 -0.22 0.00 0.21 -0.04 2.39 2.35 2ic3A1 GLN 520 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 2ic3A1 GLN 520 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.61 2ic3A1 ILE 521 H -0.04 0.23 -0.08 -0.55 8.25 7.82 2ic3A1 ILE 521 HA 0.18 0.04 0.29 -0.75 4.18 3.93 2ic3A1 ILE 521 HB 0.00 0.04 0.02 -0.04 1.89 1.91 2ic3A1 ILE 521 HG12 0.29 0.01 -0.05 -0.04 1.49 1.71 2ic3A1 ILE 521 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.12 2ic3A1 ILE 521 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 2ic3A1 ILE 521 HD13 0.04 0.09 -0.02 -0.04 0.88 0.95 2ic3A1 ILE 522 H -0.02 0.45 -0.35 -0.55 8.25 7.79 2ic3A1 ILE 522 HA -0.17 -0.01 0.20 -0.75 4.18 3.46 2ic3A1 ILE 522 HB -0.00 0.04 0.01 -0.04 1.89 1.90 2ic3A1 ILE 522 HG12 0.13 0.04 -0.00 -0.04 1.49 1.62 2ic3A1 ILE 522 HG13 0.02 0.09 0.06 -0.04 1.21 1.34 2ic3A1 ILE 522 HG23 0.09 -0.00 0.12 -0.04 0.93 1.09 2ic3A1 ILE 522 HD13 0.10 -0.08 -0.56 -0.04 0.88 0.30 2ic3A1 GLU 523 H -0.02 0.44 -1.21 -0.55 8.60 7.26 2ic3A1 GLU 523 HA -0.07 0.13 0.84 -0.75 4.29 4.43 2ic3A1 GLU 523 HB2 -0.00 0.36 0.26 -0.04 2.09 2.66 2ic3A1 GLU 523 HB3 -0.00 -0.11 -0.02 -0.04 1.99 1.82 2ic3A1 GLU 523 HG2 -0.07 -0.05 0.06 -0.04 2.34 2.23 2ic3A1 GLU 523 HG3 -0.06 0.10 0.01 -0.04 2.34 2.34 2ic3A1 GLN 524 H 0.01 0.33 0.19 -0.55 8.47 8.45 2ic3A1 GLN 524 HA -0.01 0.05 0.49 -0.75 4.36 4.14 2ic3A1 GLN 524 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 2ic3A1 GLN 524 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.92 2ic3A1 GLN 524 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 2ic3A1 GLN 524 HG3 -0.07 -0.02 -0.11 -0.04 2.39 2.15 2ic3A1 GLN 524 HE21 -0.01 0.02 0.02 -0.04 6.97 6.97 2ic3A1 GLN 524 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2ic3A1 LEU 525 H -0.15 0.47 -0.27 -0.55 8.37 7.87 2ic3A1 LEU 525 HA -0.10 0.03 0.31 -0.75 4.35 3.84 2ic3A1 LEU 525 HB2 -0.86 0.11 -0.17 -0.04 1.64 0.67 2ic3A1 LEU 525 HB3 -0.52 -0.02 0.01 -0.04 1.64 1.07 2ic3A1 LEU 525 HG -0.20 0.16 -0.16 -0.04 1.64 1.40 2ic3A1 LEU 525 HD13 -0.35 -0.01 -0.16 -0.04 0.93 0.36 2ic3A1 LEU 525 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.61 2ic3A1 ILE 526 H -0.05 0.29 -0.70 -0.55 8.25 7.23 2ic3A1 ILE 526 HA 0.12 0.27 0.84 -0.75 4.18 4.66 2ic3A1 ILE 526 HB 0.02 0.16 0.12 -0.04 1.89 2.16 2ic3A1 ILE 526 HG12 0.20 -0.10 0.05 -0.04 1.49 1.60 2ic3A1 ILE 526 HG13 0.37 0.23 0.04 -0.04 1.21 1.81 2ic3A1 ILE 526 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.93 2ic3A1 ILE 526 HD13 0.08 0.01 -0.18 -0.04 0.88 0.76 2ic3A1 LYS 527 H 0.00 0.17 0.01 -0.55 8.42 8.05 2ic3A1 LYS 527 HA 0.04 0.03 0.52 -0.75 4.32 4.15 2ic3A1 LYS 527 HB2 0.01 -0.00 0.18 -0.04 1.87 2.01 2ic3A1 LYS 527 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 2ic3A1 LYS 527 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2ic3A1 LYS 527 HG3 0.02 -0.02 0.10 -0.04 1.46 1.52 2ic3A1 LYS 527 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2ic3A1 LYS 527 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2ic3A1 LYS 527 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2ic3A1 LYS 527 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 2ic3A1 LYS 528 H 0.01 0.10 -0.39 -0.55 8.42 7.59 2ic3A1 LYS 528 HA 0.02 0.02 0.56 -0.75 4.32 4.16 2ic3A1 LYS 528 HB2 0.01 0.01 -0.07 -0.04 1.87 1.78 2ic3A1 LYS 528 HB3 0.03 -0.06 -0.17 -0.04 1.79 1.54 2ic3A1 LYS 528 HG2 -0.01 0.43 -0.02 -0.04 1.46 1.82 2ic3A1 LYS 528 HG3 0.00 -0.14 -0.17 -0.04 1.46 1.10 2ic3A1 LYS 528 HD2 0.02 0.02 -0.15 -0.04 1.69 1.53 2ic3A1 LYS 528 HD3 0.01 -0.04 -0.17 -0.04 1.68 1.44 2ic3A1 LYS 528 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2ic3A1 LYS 528 HE3 0.01 -0.17 -0.09 -0.04 2.99 2.70 2ic3A1 GLU 529 H 0.03 0.39 0.40 -0.55 8.60 8.87 2ic3A1 GLU 529 HA 0.05 0.13 0.61 -0.75 4.29 4.32 2ic3A1 GLU 529 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 2ic3A1 GLU 529 HB3 0.02 -0.02 0.23 -0.04 1.99 2.18 2ic3A1 GLU 529 HG2 0.02 0.03 -0.25 -0.04 2.34 2.10 2ic3A1 GLU 529 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.21 2ic3A1 LYS 530 H 0.03 0.45 0.18 -0.55 8.42 8.53 2ic3A1 LYS 530 HA 0.06 0.13 0.59 -0.75 4.32 4.34 2ic3A1 LYS 530 HB2 0.02 -0.07 -0.00 -0.04 1.87 1.78 2ic3A1 LYS 530 HB3 0.04 -0.07 -0.03 -0.04 1.79 1.68 2ic3A1 LYS 530 HG2 0.04 0.08 0.21 -0.04 1.46 1.75 2ic3A1 LYS 530 HG3 0.03 0.05 -0.15 -0.04 1.46 1.35 2ic3A1 LYS 530 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 2ic3A1 LYS 530 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2ic3A1 LYS 530 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2ic3A1 LYS 530 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 2ic3A1 VAL 531 H 0.09 0.18 0.19 -0.55 8.24 8.15 2ic3A1 VAL 531 HA 0.07 0.27 1.25 -0.75 4.13 4.97 2ic3A1 VAL 531 HB 0.09 0.02 0.08 -0.04 2.12 2.27 2ic3A1 VAL 531 HG13 0.04 -0.03 -0.34 -0.04 0.97 0.60 2ic3A1 VAL 531 HG23 0.02 0.01 -0.22 -0.04 0.95 0.73 2ic3A1 TYR 532 H 0.13 0.67 0.37 -0.55 8.29 8.90 2ic3A1 TYR 532 HA 0.03 0.31 1.10 -0.75 4.56 5.25 2ic3A1 TYR 532 HB2 0.00 0.11 -0.09 -0.04 3.06 3.05 2ic3A1 TYR 532 HB3 -0.01 -0.13 0.16 -0.04 2.98 2.96 2ic3A1 TYR 532 HD2 0.00 0.17 -0.06 -0.04 7.15 7.22 2ic3A1 TYR 532 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 2ic3A1 LEU 533 H -0.39 0.31 0.10 -0.55 8.37 7.85 2ic3A1 LEU 533 HA -0.23 0.18 1.03 -0.75 4.35 4.58 2ic3A1 LEU 533 HB2 -0.06 0.01 -0.17 -0.04 1.64 1.38 2ic3A1 LEU 533 HB3 -0.10 0.05 0.07 -0.04 1.64 1.61 2ic3A1 LEU 533 HG -0.05 -0.04 -0.25 -0.04 1.64 1.26 2ic3A1 LEU 533 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 2ic3A1 LEU 533 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 2ic3A1 ALA 534 H -0.20 0.66 0.39 -0.55 8.40 8.71 2ic3A1 ALA 534 HA -0.08 0.15 0.83 -0.75 4.34 4.49 2ic3A1 ALA 534 HB3 -0.11 0.03 -0.02 -0.04 1.41 1.27 2ic3A1 TRP 535 H 0.24 0.17 0.17 -0.55 7.97 8.00 2ic3A1 TRP 535 HA -0.01 0.33 0.85 -0.75 4.62 5.04 2ic3A1 TRP 535 HB2 -0.02 -0.06 -0.07 -0.04 3.23 3.04 2ic3A1 TRP 535 HB3 -0.01 0.04 0.02 -0.04 3.23 3.24 2ic3A1 TRP 535 HD1 0.01 -0.17 -0.51 -0.04 7.22 6.50 2ic3A1 TRP 535 HE1 0.02 0.12 -0.21 -0.04 10.20 10.09 2ic3A1 TRP 535 HE3 0.01 0.03 -0.22 -0.04 7.59 7.37 2ic3A1 TRP 535 HZ2 0.02 -0.06 -0.00 -0.04 7.44 7.36 2ic3A1 TRP 535 HZ3 0.01 0.03 -0.10 -0.04 7.13 7.04 2ic3A1 TRP 535 HH2 0.01 0.00 -0.05 -0.04 7.19 7.11 2ic3A1 VAL 536 H -1.70 0.33 0.33 -0.55 8.24 6.64 2ic3A1 VAL 536 HA -0.73 0.15 0.66 -0.75 4.13 3.45 2ic3A1 VAL 536 HB -0.33 0.01 0.04 -0.04 2.12 1.80 2ic3A1 VAL 536 HG13 -0.10 0.00 -0.21 -0.04 0.97 0.62 2ic3A1 VAL 536 HG23 -0.26 0.02 -0.19 -0.04 0.95 0.48 2ic3A1 PRO 537 HA -0.41 0.02 0.49 -0.51 4.44 4.03 2ic3A1 PRO 537 HB2 -0.15 -0.04 -0.00 -0.04 2.28 2.05 2ic3A1 PRO 537 HB3 -0.05 0.08 0.07 -0.04 2.02 2.09 2ic3A1 PRO 537 HG2 -0.10 0.08 0.06 -0.04 2.03 2.03 2ic3A1 PRO 537 HG3 -0.15 0.06 0.06 -0.04 2.03 1.96 2ic3A1 PRO 537 HD2 -0.30 0.08 0.18 -0.04 3.68 3.60 2ic3A1 PRO 537 HD3 -0.48 0.17 0.18 -0.04 3.65 3.48 2ic3A1 ALA 538 H 0.06 0.13 0.21 -0.55 8.40 8.25 2ic3A1 ALA 538 HA -0.07 0.04 0.63 -0.75 4.34 4.19 2ic3A1 ALA 538 HB3 0.14 0.03 0.14 -0.04 1.41 1.68 2ic3A1 HIS 539 H -0.17 0.12 0.15 -0.55 8.41 7.96 2ic3A1 HIS 539 HA -0.02 -0.03 0.32 -0.75 4.63 4.15 2ic3A1 HIS 539 HB2 0.01 0.08 -0.24 -0.04 3.26 3.07 2ic3A1 HIS 539 HB3 -0.00 0.05 0.24 -0.04 3.20 3.45 2ic3A1 HIS 539 HD2 -0.00 0.03 0.01 -0.04 6.97 6.96 2ic3A1 HIS 539 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2ic3A1 LYS 540 H -0.05 0.10 -0.45 -0.55 8.42 7.48 2ic3A1 LYS 540 HA 0.01 0.28 0.80 -0.75 4.32 4.65 2ic3A1 LYS 540 HB2 -0.05 -0.01 -0.33 -0.04 1.87 1.44 2ic3A1 LYS 540 HB3 -0.06 -0.05 -0.15 -0.04 1.79 1.49 2ic3A1 LYS 540 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2ic3A1 LYS 540 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2ic3A1 LYS 540 HD2 0.02 0.13 -0.06 -0.04 1.69 1.74 2ic3A1 LYS 540 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 2ic3A1 LYS 540 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2ic3A1 LYS 540 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2ic3A1 GLY 541 H -0.03 -0.05 -0.25 -0.55 8.43 7.56 2ic3A1 GLY 541 HA2 -0.05 -0.08 0.21 -0.51 4.01 3.57 2ic3A1 GLY 541 HA3 -0.02 0.15 0.26 -0.51 4.01 3.89 2ic3A1 ILE 542 H -0.08 0.02 -0.15 -0.55 8.25 7.49 2ic3A1 ILE 542 HA -0.06 0.33 0.90 -0.75 4.18 4.60 2ic3A1 ILE 542 HB -0.08 -0.11 0.17 -0.04 1.89 1.83 2ic3A1 ILE 542 HG12 -0.08 0.05 -0.04 -0.04 1.49 1.38 2ic3A1 ILE 542 HG13 -0.06 0.19 -0.25 -0.04 1.21 1.05 2ic3A1 ILE 542 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.84 2ic3A1 ILE 542 HD13 -0.10 -0.05 -0.29 -0.04 0.88 0.40 2ic3A1 GLY 543 H -0.08 0.36 -0.01 -0.55 8.43 8.15 2ic3A1 GLY 543 HA2 -0.10 0.11 0.34 -0.51 4.01 3.85 2ic3A1 GLY 543 HA3 -0.13 0.09 0.26 -0.51 4.01 3.72 2ic3A1 GLY 544 H -0.46 0.31 0.42 -0.55 8.43 8.16 2ic3A1 GLY 544 HA2 -0.59 0.19 0.68 -0.51 4.01 3.77 2ic3A1 GLY 544 HA3 -2.26 0.07 0.35 -0.51 4.01 1.67 2ic3A1 ASN 545 H -0.26 0.54 0.11 -0.55 8.53 8.38 2ic3A1 ASN 545 HA -0.02 0.17 0.46 -0.75 4.76 4.62 2ic3A1 ASN 545 HB2 -0.02 0.11 0.08 -0.04 2.88 3.01 2ic3A1 ASN 545 HB3 -0.09 -0.19 -0.04 -0.04 2.79 2.43 2ic3A1 ASN 545 HD21 -0.12 -0.04 -0.00 -0.04 7.03 6.82 2ic3A1 ASN 545 HD22 -0.12 -0.12 -0.06 -0.04 7.74 7.40 2ic3A1 GLU 546 H -0.13 0.14 -0.59 -0.55 8.60 7.47 2ic3A1 GLU 546 HA -0.07 0.02 0.34 -0.75 4.29 3.82 2ic3A1 GLU 546 HB2 -0.05 -0.12 -0.07 -0.04 2.09 1.81 2ic3A1 GLU 546 HB3 -0.08 0.01 -0.32 -0.04 1.99 1.55 2ic3A1 GLU 546 HG2 -0.05 0.10 -0.50 -0.04 2.34 1.85 2ic3A1 GLU 546 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2ic3A1 GLN 547 H -0.11 0.17 -0.85 -0.55 8.47 7.14 2ic3A1 GLN 547 HA -0.04 0.14 0.51 -0.75 4.36 4.21 2ic3A1 GLN 547 HB2 -0.10 0.17 0.06 -0.04 2.15 2.24 2ic3A1 GLN 547 HB3 -0.02 0.03 -0.10 -0.04 2.02 1.88 2ic3A1 GLN 547 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.26 2ic3A1 GLN 547 HG3 -0.07 0.07 -0.04 -0.04 2.39 2.30 2ic3A1 GLN 547 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.89 2ic3A1 GLN 547 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.58 2ic3A1 VAL 548 H -0.02 0.28 -0.08 -0.55 8.24 7.87 2ic3A1 VAL 548 HA 0.02 0.16 0.35 -0.75 4.13 3.90 2ic3A1 VAL 548 HB 0.02 -0.08 -0.27 -0.04 2.12 1.74 2ic3A1 VAL 548 HG13 0.08 0.06 -0.12 -0.04 0.97 0.95 2ic3A1 VAL 548 HG23 0.05 0.07 -0.05 -0.04 0.95 0.98 2ic3A1 ASP 549 H -0.05 0.28 -0.41 -0.55 8.40 7.67 2ic3A1 ASP 549 HA -0.06 0.03 0.44 -0.75 4.63 4.29 2ic3A1 ASP 549 HB2 -0.15 0.06 0.07 -0.04 2.71 2.65 2ic3A1 ASP 549 HB3 -0.10 0.08 0.02 -0.04 2.70 2.66 2ic3A1 LYS 550 H -0.02 0.31 -0.23 -0.55 8.42 7.93 2ic3A1 LYS 550 HA 0.01 0.11 0.60 -0.75 4.32 4.29 2ic3A1 LYS 550 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 2ic3A1 LYS 550 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.81 2ic3A1 LYS 550 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 2ic3A1 LYS 550 HG3 0.01 0.02 0.17 -0.04 1.46 1.61 2ic3A1 LYS 550 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 2ic3A1 LYS 550 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2ic3A1 LYS 550 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2ic3A1 LYS 550 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 2ic3A1 LEU 551 H -0.01 0.04 -0.82 -0.55 8.37 7.05 2ic3A1 LEU 551 HA 0.00 0.10 0.65 -0.75 4.35 4.34 2ic3A1 LEU 551 HB2 0.01 0.08 0.04 -0.04 1.64 1.72 2ic3A1 LEU 551 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2ic3A1 LEU 551 HG -0.01 -0.05 0.08 -0.04 1.64 1.63 2ic3A1 LEU 551 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2ic3A1 LEU 551 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.74 2ic3A1 VAL 552 H -0.00 0.22 -0.50 -0.55 8.24 7.42 2ic3A1 VAL 552 HA -0.00 0.13 0.70 -0.75 4.13 4.20 2ic3A1 VAL 552 HB -0.00 0.07 0.07 -0.04 2.12 2.21 2ic3A1 VAL 552 HG13 0.00 -0.08 0.10 -0.04 0.97 0.95 2ic3A1 VAL 552 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 2ic3A1 SER 553 H 0.00 0.11 0.03 -0.55 8.46 8.05 2ic3A1 SER 553 HA 0.01 0.05 0.15 -0.75 4.49 3.95 2ic3A1 SER 553 HB2 0.01 0.10 -0.05 -0.04 3.95 3.97 2ic3A1 SER 553 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 2ic3A1 ALA 554 H 0.02 0.46 0.24 -0.55 8.40 8.58 2ic3A1 ALA 554 HA 0.05 -0.02 0.30 -0.75 4.34 3.91 2ic3A1 ALA 554 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2ic3A1 GLY 555 H 0.03 0.23 0.26 -0.55 8.43 8.41 2ic3A1 GLY 555 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2ic3A1 GLY 555 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 2ic3A1 ILE 556 H 0.01 0.61 0.23 -0.55 8.25 8.54 2ic3A1 ILE 556 HA 0.01 0.02 0.34 -0.75 4.18 3.79 2ic3A1 ILE 556 HB 0.00 -0.01 -0.03 -0.04 1.89 1.81 2ic3A1 ILE 556 HG12 0.00 0.06 0.04 -0.04 1.49 1.55 2ic3A1 ILE 556 HG13 0.01 -0.06 -0.84 -0.04 1.21 0.28 2ic3A1 ILE 556 HG23 0.00 -0.04 -0.03 -0.04 0.93 0.82 2ic3A1 ILE 556 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 2ic3A1 ARG 557 H 0.00 0.13 0.01 -0.55 8.46 8.05 2ic3A1 ARG 557 HA 0.01 0.10 0.32 -0.75 4.34 4.01 2ic3A1 ARG 557 HB2 0.00 0.01 0.08 -0.04 1.90 1.96 2ic3A1 ARG 557 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 2ic3A1 ARG 557 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.55 2ic3A1 ARG 557 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2ic3A1 ARG 557 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2ic3A1 ARG 557 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.10 2ic3A1 LYS 558 H 0.00 -0.07 -0.74 -0.55 8.42 7.05 2ic3A1 LYS 558 HA 0.00 -0.02 0.09 -0.75 4.32 3.64