============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 2 1.000 -3.589 4.585 22.479 -99.200 -91.000 TYR 11 0.840 7.521 9.900 35.642 -99.200 -91.000 HIS 15 0.900 4.874 14.002 36.377 -99.200 -91.000 TYR 16 0.840 -3.547 15.684 39.730 -99.200 -91.000 TYR 19 0.840 3.549 20.610 36.005 -99.200 -91.000 TYR 27 0.840 7.167 26.711 24.221 -99.200 -91.000 TYR 29 0.840 13.536 22.120 23.927 -99.200 -91.000 PHE 30 1.000 11.984 14.752 19.791 -99.200 -91.000 TYR 36 0.840 23.801 8.440 12.791 -99.200 -91.000 PHE 41 1.000 9.459 16.570 13.060 -99.200 -91.000 TYR 42 0.840 8.103 9.389 8.284 -99.200 -91.000 TYR 46 0.840 1.809 5.859 13.175 -99.200 -91.000 TYR 51 0.840 -1.297 5.713 18.925 -99.200 -91.000 TYR 69 0.840 -3.453 5.520 35.343 -99.200 -91.000 HIS 72 0.900 0.832 0.883 37.817 -99.200 -91.000 PHE 73 1.000 0.294 5.533 40.263 -99.200 -91.000 PHE 78 1.000 -7.727 9.297 35.893 -99.200 -91.000 TRP 83 1.040 -7.508 12.872 32.191 -99.200 -91.000 TRP6 83 1.020 -6.745 13.030 29.956 -99.200 -91.000 TYR 85 0.840 -12.040 22.545 31.688 -99.200 -91.000 TYR 90 0.840 -11.552 22.921 25.552 -99.200 -91.000 HIS 93 0.900 -12.726 16.929 19.487 -99.200 -91.000 PHE 114 1.000 7.725 17.158 18.958 -99.200 -91.000 TYR 124 0.840 -1.928 22.646 35.905 -99.200 -91.000 TRP 125 1.040 -4.105 18.808 33.862 -99.200 -91.000 TRP6 125 1.020 -4.719 16.923 32.567 -99.200 -91.000 TRP 129 1.040 -1.584 12.059 30.037 -99.200 -91.000 TRP6 129 1.020 -2.474 11.377 32.121 -99.200 -91.000 TRP 138 1.040 12.438 6.882 20.298 -99.200 -91.000 TRP6 138 1.020 13.851 5.207 19.397 -99.200 -91.000 TYR 139 0.840 11.492 2.556 15.117 -99.200 -91.000 TYR 157 0.840 32.753 4.485 -1.373 -99.200 -91.000 TYR 170 0.840 13.986 0.900 -7.165 -99.200 -91.000 HIS 173 0.900 14.129 -5.025 -0.803 -99.200 -91.000 PHE 175 1.000 16.572 -8.337 2.314 -99.200 -91.000 TYR 177 0.840 6.352 -7.590 8.704 -99.200 -91.000 HIS 193 0.900 15.020 1.436 3.856 -99.200 -91.000 PHE 197 1.000 18.110 3.682 0.342 -99.200 -91.000 TYR 212 0.840 -2.109 6.702 10.185 -99.200 -91.000 TYR 213 0.840 3.302 10.663 6.923 -99.200 -91.000 TYR 222 0.840 7.108 0.137 -6.664 -99.200 -91.000 HIS 229 0.900 19.297 -19.672 4.207 -99.200 -91.000 TRP 235 1.040 13.649 -27.830 -4.326 -99.200 -91.000 TRP6 235 1.020 12.915 -28.563 -6.456 -99.200 -91.000 HIS 239 0.900 17.979 -34.325 -5.566 -99.200 -91.000 PHE 244 1.000 20.946 -22.519 -6.294 -99.200 -91.000 HIS 246 0.900 10.223 -25.534 -9.399 -99.200 -91.000 PHE 251 1.000 9.114 -16.709 -9.010 -99.200 -91.000 TYR 263 0.840 22.781 -27.578 1.257 -99.200 -91.000 TYR 266 0.840 33.053 -18.384 -1.100 -99.200 -91.000 TRP 273 1.040 23.628 -19.425 -8.880 -99.200 -91.000 TRP6 273 1.020 21.409 -19.832 -9.594 -99.200 -91.000 HIS 279 0.900 21.593 -24.461 -19.426 -99.200 -91.000 PHE 314 1.000 27.746 -16.168 -15.206 -99.200 -91.000 TYR 323 0.840 35.984 2.115 -10.143 -99.200 -91.000 TYR 329 0.840 23.775 -12.351 -18.648 -99.200 -91.000 TRP 354 1.040 35.085 -6.629 -8.384 -99.200 -91.000 TRP6 354 1.020 34.226 -7.748 -10.277 -99.200 -91.000 PHE 361 1.000 25.731 -3.187 -0.313 -99.200 -91.000 PHE 380 1.000 7.811 16.856 25.553 -99.200 -91.000 TYR 384 0.840 7.047 31.120 28.661 -99.200 -91.000 PHE 395 1.000 18.153 26.926 33.326 -99.200 -91.000 HIS 414 0.900 13.667 32.590 13.830 -99.200 -91.000 PHE 421 1.000 18.092 24.578 8.810 -99.200 -91.000 TYR 434 0.840 19.289 35.167 13.465 -99.200 -91.000 HIS 436 0.900 8.577 35.643 7.802 -99.200 -91.000 HIS 440 0.900 4.953 26.138 8.461 -99.200 -91.000 PHE 443 1.000 -3.656 17.892 18.074 -99.200 -91.000 TYR 452 0.840 4.198 19.220 5.960 -99.200 -91.000 PHE 454 1.000 6.654 8.227 2.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3dA1 GLU 8 HA 0.07 -0.05 0.17 -0.75 4.29 3.72 2h3dA1 GLU 8 HB2 0.02 -0.07 -0.04 -0.04 2.09 1.96 2h3dA1 GLU 8 HB3 0.06 0.09 -0.04 -0.04 1.99 2.06 2h3dA1 GLU 8 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 2h3dA1 GLU 8 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2h3dA1 PHE 9 H 0.22 0.12 0.09 -0.55 8.34 8.22 2h3dA1 PHE 9 HA 0.02 0.05 0.52 -0.75 4.62 4.46 2h3dA1 PHE 9 HB2 0.11 -0.01 0.07 -0.04 3.15 3.27 2h3dA1 PHE 9 HB3 0.09 0.07 0.13 -0.04 3.06 3.31 2h3dA1 PHE 9 HD2 0.10 0.02 -0.11 -0.04 7.28 7.25 2h3dA1 PHE 9 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.22 2h3dA1 PHE 9 HZ -0.33 0.00 -0.06 -0.04 7.32 6.89 2h3dA1 ASN 10 H -0.59 0.19 0.11 -0.55 8.53 7.70 2h3dA1 ASN 10 HA -0.18 0.22 0.92 -0.75 4.76 4.97 2h3dA1 ASN 10 HB2 -0.18 0.14 -0.03 -0.04 2.88 2.77 2h3dA1 ASN 10 HB3 -0.28 -0.01 0.17 -0.04 2.79 2.63 2h3dA1 ASN 10 HD21 -0.20 0.29 0.12 -0.04 7.03 7.20 2h3dA1 ASN 10 HD22 -0.17 0.05 0.00 -0.04 7.74 7.58 2h3dA1 ILE 11 H -0.10 0.39 0.12 -0.55 8.25 8.11 2h3dA1 ILE 11 HA -0.08 0.08 0.31 -0.75 4.18 3.74 2h3dA1 ILE 11 HB 0.23 0.19 0.12 -0.04 1.89 2.39 2h3dA1 ILE 11 HG12 0.26 0.05 -0.05 -0.04 1.49 1.70 2h3dA1 ILE 11 HG13 0.34 -0.08 -0.16 -0.04 1.21 1.27 2h3dA1 ILE 11 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 2h3dA1 ILE 11 HD13 0.30 0.01 0.01 -0.04 0.88 1.16 2h3dA1 LEU 12 H -0.23 0.09 -0.34 -0.55 8.37 7.33 2h3dA1 LEU 12 HA 0.08 0.10 0.39 -0.75 4.35 4.17 2h3dA1 LEU 12 HB2 -0.33 0.00 -0.03 -0.04 1.64 1.24 2h3dA1 LEU 12 HB3 -0.21 0.00 0.00 -0.04 1.64 1.39 2h3dA1 LEU 12 HG -2.59 0.01 -0.04 -0.04 1.64 -1.01 2h3dA1 LEU 12 HD13 -0.88 -0.01 -0.09 -0.04 0.93 -0.08 2h3dA1 LEU 12 HD23 -0.49 -0.01 -0.14 -0.04 0.89 0.22 2h3dA1 LEU 13 H -0.14 0.57 -0.40 -0.55 8.37 7.85 2h3dA1 LEU 13 HA 0.06 0.16 0.83 -0.75 4.35 4.65 2h3dA1 LEU 13 HB2 -0.26 0.11 0.10 -0.04 1.64 1.55 2h3dA1 LEU 13 HB3 -0.22 -0.02 0.18 -0.04 1.64 1.54 2h3dA1 LEU 13 HG -0.25 -0.11 -0.18 -0.04 1.64 1.06 2h3dA1 LEU 13 HD13 -0.25 0.00 -0.03 -0.04 0.93 0.61 2h3dA1 LEU 13 HD23 -0.57 0.02 -0.01 -0.04 0.89 0.29 2h3dA1 ALA 14 H 0.08 0.39 -0.40 -0.55 8.40 7.93 2h3dA1 ALA 14 HA -0.04 0.19 0.86 -0.75 4.34 4.60 2h3dA1 ALA 14 HB3 -0.03 0.00 0.06 -0.04 1.41 1.41 2h3dA1 THR 15 H -0.03 0.34 -0.33 -0.55 8.28 7.70 2h3dA1 THR 15 HA -0.10 0.06 0.71 -0.75 4.39 4.30 2h3dA1 THR 15 HB -0.57 0.10 -0.21 -0.04 4.32 3.60 2h3dA1 THR 15 HG23 -0.97 0.02 -0.30 -0.04 1.22 -0.07 2h3dA1 ASP 16 H -0.08 0.11 0.14 -0.55 8.40 8.03 2h3dA1 ASP 16 HA 0.02 0.10 0.51 -0.75 4.63 4.52 2h3dA1 ASP 16 HB2 0.28 -0.02 0.15 -0.04 2.71 3.08 2h3dA1 ASP 16 HB3 0.24 -0.02 0.06 -0.04 2.70 2.94 2h3dA1 SER 17 H 0.07 0.18 0.19 -0.55 8.46 8.36 2h3dA1 SER 17 HA 0.14 0.12 0.32 -0.75 4.49 4.31 2h3dA1 SER 17 HB2 0.14 -0.04 0.11 -0.04 3.95 4.12 2h3dA1 SER 17 HB3 0.14 0.06 -0.00 -0.04 3.93 4.09 2h3dA1 TYR 18 H 0.41 0.09 -0.21 -0.55 8.29 8.02 2h3dA1 TYR 18 HA 0.08 0.13 0.40 -0.75 4.56 4.42 2h3dA1 TYR 18 HB2 0.07 0.05 0.06 -0.04 3.06 3.19 2h3dA1 TYR 18 HB3 0.07 0.03 0.06 -0.04 2.98 3.10 2h3dA1 TYR 18 HD2 0.05 -0.07 -0.11 -0.04 7.15 6.98 2h3dA1 TYR 18 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.84 2h3dA1 LYS 19 H -0.20 0.49 -0.31 -0.55 8.42 7.84 2h3dA1 LYS 19 HA -1.76 0.04 0.38 -0.75 4.32 2.22 2h3dA1 LYS 19 HB2 -0.53 0.19 0.07 -0.04 1.87 1.57 2h3dA1 LYS 19 HB3 -0.37 -0.02 0.06 -0.04 1.79 1.42 2h3dA1 LYS 19 HG2 -0.36 0.00 -0.01 -0.04 1.46 1.06 2h3dA1 LYS 19 HG3 -0.54 -0.09 0.02 -0.04 1.46 0.81 2h3dA1 LYS 19 HD2 -0.17 -0.19 0.16 -0.04 1.69 1.46 2h3dA1 LYS 19 HD3 -0.11 0.19 0.16 -0.04 1.68 1.89 2h3dA1 LYS 19 HE2 0.08 -0.04 0.04 -0.04 2.99 3.03 2h3dA1 LYS 19 HE3 0.01 -0.16 0.09 -0.04 2.99 2.89 2h3dA1 VAL 20 H -0.24 0.45 -0.48 -0.55 8.24 7.43 2h3dA1 VAL 20 HA 0.16 0.02 0.42 -0.75 4.13 3.97 2h3dA1 VAL 20 HB -0.15 0.12 0.05 -0.04 2.12 2.10 2h3dA1 VAL 20 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2h3dA1 VAL 20 HG23 -0.57 0.01 0.03 -0.04 0.95 0.39 2h3dA1 THR 21 H -0.17 0.43 -0.30 -0.55 8.28 7.69 2h3dA1 THR 21 HA -0.10 0.19 0.69 -0.75 4.39 4.41 2h3dA1 THR 21 HB -0.15 -0.01 0.12 -0.04 4.32 4.24 2h3dA1 THR 21 HG23 -0.41 -0.00 -0.06 -0.04 1.22 0.70 2h3dA1 HIS 22 H 0.02 0.31 -0.40 -0.55 8.41 7.80 2h3dA1 HIS 22 HA -0.15 0.15 0.49 -0.75 4.63 4.37 2h3dA1 HIS 22 HB2 0.14 0.15 0.10 -0.04 3.26 3.61 2h3dA1 HIS 22 HB3 -0.05 -0.04 -0.02 -0.04 3.20 3.05 2h3dA1 HIS 22 HD2 -0.15 0.02 -0.23 -0.04 6.97 6.56 2h3dA1 HIS 22 HE1 -0.78 -0.02 -0.10 -0.04 7.75 6.81 2h3dA1 TYR 23 H 0.40 0.23 -0.13 -0.55 8.29 8.24 2h3dA1 TYR 23 HA 0.46 0.02 0.35 -0.75 4.56 4.63 2h3dA1 TYR 23 HB2 -0.15 -0.01 0.12 -0.04 3.06 2.97 2h3dA1 TYR 23 HB3 -0.22 -0.01 0.12 -0.04 2.98 2.82 2h3dA1 TYR 23 HD2 -0.07 0.02 -0.07 -0.04 7.15 6.99 2h3dA1 TYR 23 HE2 -0.10 0.15 0.05 -0.04 6.85 6.91 2h3dA1 LYS 24 H -0.48 0.21 -0.70 -0.55 8.42 6.89 2h3dA1 LYS 24 HA -0.12 0.14 0.71 -0.75 4.32 4.29 2h3dA1 LYS 24 HB2 -0.37 0.13 0.01 -0.04 1.87 1.60 2h3dA1 LYS 24 HB3 -0.22 -0.01 0.14 -0.04 1.79 1.66 2h3dA1 LYS 24 HG2 -0.39 -0.01 -0.04 -0.04 1.46 0.97 2h3dA1 LYS 24 HG3 -2.04 -0.13 -0.14 -0.04 1.46 -0.89 2h3dA1 LYS 24 HD2 -0.31 0.00 -0.00 -0.04 1.69 1.34 2h3dA1 LYS 24 HD3 -0.46 0.05 0.02 -0.04 1.68 1.25 2h3dA1 LYS 24 HE2 -0.17 0.02 0.02 -0.04 2.99 2.82 2h3dA1 LYS 24 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.82 2h3dA1 GLN 25 H -0.07 0.65 -0.15 -0.55 8.47 8.35 2h3dA1 GLN 25 HA -0.10 0.19 0.93 -0.75 4.36 4.63 2h3dA1 GLN 25 HB2 -0.30 0.06 0.14 -0.04 2.15 2.00 2h3dA1 GLN 25 HB3 -0.24 -0.06 0.05 -0.04 2.02 1.73 2h3dA1 GLN 25 HG2 -0.11 0.01 -0.05 -0.04 2.40 2.21 2h3dA1 GLN 25 HG3 -0.12 0.08 -0.12 -0.04 2.39 2.19 2h3dA1 GLN 25 HE21 0.12 -0.07 -0.13 -0.04 6.97 6.85 2h3dA1 GLN 25 HE22 -0.00 0.18 -0.17 -0.04 7.69 7.66 2h3dA1 TYR 26 H 0.13 0.08 -0.06 -0.55 8.29 7.89 2h3dA1 TYR 26 HA 0.02 0.07 0.50 -0.75 4.56 4.40 2h3dA1 TYR 26 HB2 0.20 0.01 0.01 -0.04 3.06 3.23 2h3dA1 TYR 26 HB3 0.04 0.06 0.02 -0.04 2.98 3.06 2h3dA1 TYR 26 HD2 0.27 0.03 -0.04 -0.04 7.15 7.37 2h3dA1 TYR 26 HE2 0.20 -0.05 -0.10 -0.04 6.85 6.85 2h3dA1 PRO 27 HA 0.01 0.11 0.41 -0.51 4.44 4.45 2h3dA1 PRO 27 HB2 -0.01 -0.00 -0.06 -0.04 2.28 2.17 2h3dA1 PRO 27 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 2h3dA1 PRO 27 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 2h3dA1 PRO 27 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2h3dA1 PRO 27 HD2 0.15 0.03 0.13 -0.04 3.68 3.95 2h3dA1 PRO 27 HD3 0.20 0.10 0.20 -0.04 3.65 4.11 2h3dA1 PRO 28 HA -0.05 0.03 0.44 -0.51 4.44 4.35 2h3dA1 PRO 28 HB2 -0.03 -0.00 0.03 -0.04 2.28 2.24 2h3dA1 PRO 28 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2h3dA1 PRO 28 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 2h3dA1 PRO 28 HG3 -0.01 0.10 0.07 -0.04 2.03 2.14 2h3dA1 PRO 28 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 2h3dA1 PRO 28 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 2h3dA1 ASN 29 H -0.10 0.12 0.17 -0.55 8.53 8.18 2h3dA1 ASN 29 HA -0.10 0.03 0.33 -0.75 4.76 4.27 2h3dA1 ASN 29 HB2 -0.05 0.20 0.10 -0.04 2.88 3.09 2h3dA1 ASN 29 HB3 -0.05 -0.10 0.22 -0.04 2.79 2.82 2h3dA1 ASN 29 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 2h3dA1 ASN 29 HD22 -0.03 0.07 -0.15 -0.04 7.74 7.59 2h3dA1 THR 30 H -0.29 0.19 -0.04 -0.55 8.28 7.59 2h3dA1 THR 30 HA -0.13 0.17 1.00 -0.75 4.39 4.68 2h3dA1 THR 30 HB -0.43 -0.03 0.10 -0.04 4.32 3.92 2h3dA1 THR 30 HG23 -0.14 -0.04 -0.11 -0.04 1.22 0.88 2h3dA1 SER 31 H -0.09 0.49 0.35 -0.55 8.46 8.66 2h3dA1 SER 31 HA -0.02 0.31 0.91 -0.75 4.49 4.93 2h3dA1 SER 31 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 2h3dA1 SER 31 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.85 2h3dA1 LYS 32 H -0.06 0.25 0.19 -0.55 8.42 8.24 2h3dA1 LYS 32 HA 0.03 0.14 0.74 -0.75 4.32 4.47 2h3dA1 LYS 32 HB2 0.03 0.15 -0.14 -0.04 1.87 1.87 2h3dA1 LYS 32 HB3 -0.03 -0.10 -0.02 -0.04 1.79 1.60 2h3dA1 LYS 32 HG2 0.07 -0.06 -0.37 -0.04 1.46 1.05 2h3dA1 LYS 32 HG3 0.11 -0.02 -0.13 -0.04 1.46 1.37 2h3dA1 LYS 32 HD2 0.13 -0.02 -0.14 -0.04 1.69 1.62 2h3dA1 LYS 32 HD3 0.22 -0.01 -0.15 -0.04 1.68 1.70 2h3dA1 LYS 32 HE2 0.11 0.03 0.02 -0.04 2.99 3.10 2h3dA1 LYS 32 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 2h3dA1 VAL 33 H 0.04 0.21 0.24 -0.55 8.24 8.18 2h3dA1 VAL 33 HA 0.04 0.19 0.97 -0.75 4.13 4.57 2h3dA1 VAL 33 HB -0.01 -0.03 0.23 -0.04 2.12 2.27 2h3dA1 VAL 33 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 2h3dA1 VAL 33 HG23 -0.25 -0.02 -0.14 -0.04 0.95 0.50 2h3dA1 TYR 34 H 0.24 0.68 0.39 -0.55 8.29 9.05 2h3dA1 TYR 34 HA 0.10 0.28 1.11 -0.75 4.56 5.30 2h3dA1 TYR 34 HB2 0.22 -0.04 -0.03 -0.04 3.06 3.17 2h3dA1 TYR 34 HB3 0.27 0.04 0.22 -0.04 2.98 3.47 2h3dA1 TYR 34 HD2 0.11 -0.07 -0.13 -0.04 7.15 7.02 2h3dA1 TYR 34 HE2 -0.01 0.06 -0.05 -0.04 6.85 6.82 2h3dA1 SER 35 H -0.20 0.81 0.46 -0.55 8.46 8.99 2h3dA1 SER 35 HA -0.13 0.17 1.14 -0.75 4.49 4.91 2h3dA1 SER 35 HB2 -0.20 -0.00 -0.08 -0.04 3.95 3.63 2h3dA1 SER 35 HB3 -1.12 0.02 -0.16 -0.04 3.93 2.63 2h3dA1 TYR 36 H -0.53 0.64 0.42 -0.55 8.29 8.27 2h3dA1 TYR 36 HA -0.33 0.18 1.09 -0.75 4.56 4.75 2h3dA1 TYR 36 HB2 -0.18 0.06 0.16 -0.04 3.06 3.05 2h3dA1 TYR 36 HB3 -0.24 -0.05 -0.17 -0.04 2.98 2.48 2h3dA1 TYR 36 HD2 -0.12 0.05 -0.15 -0.04 7.15 6.89 2h3dA1 TYR 36 HE2 -0.06 0.07 -0.18 -0.04 6.85 6.64 2h3dA1 PHE 37 H -0.26 0.54 0.43 -0.55 8.34 8.51 2h3dA1 PHE 37 HA -0.39 0.46 1.21 -0.75 4.62 5.14 2h3dA1 PHE 37 HB2 -0.87 -0.04 -0.06 -0.04 3.15 2.13 2h3dA1 PHE 37 HB3 -1.45 -0.10 0.13 -0.04 3.06 1.60 2h3dA1 PHE 37 HD2 0.09 -0.07 -0.26 -0.04 7.28 7.00 2h3dA1 PHE 37 HE2 0.25 0.02 -0.13 -0.04 7.38 7.48 2h3dA1 PHE 37 HZ 0.29 -0.04 -0.08 -0.04 7.32 7.44 2h3dA1 GLU 38 H -0.74 0.62 0.44 -0.55 8.60 8.37 2h3dA1 GLU 38 HA 0.02 0.16 0.67 -0.75 4.29 4.38 2h3dA1 GLU 38 HB2 0.05 0.05 -0.17 -0.04 2.09 1.97 2h3dA1 GLU 38 HB3 0.22 -0.04 -0.37 -0.04 1.99 1.76 2h3dA1 GLU 38 HG2 -0.16 -0.00 -0.08 -0.04 2.34 2.06 2h3dA1 GLU 38 HG3 -0.11 -0.03 -0.29 -0.04 2.34 1.87 2h3dA1 CYS 39 H 0.00 0.22 0.05 -0.55 8.50 8.23 2h3dA1 CYS 39 HA -0.09 0.19 0.64 -0.75 4.58 4.56 2h3dA1 CYS 39 HB2 0.05 -0.08 0.18 -0.04 2.97 3.08 2h3dA1 CYS 39 HB3 0.04 0.23 0.13 -0.04 2.97 3.32 2h3dA1 ARG 40 H -0.09 0.40 -0.00 -0.55 8.46 8.21 2h3dA1 ARG 40 HA -0.01 -0.14 0.32 -0.75 4.34 3.77 2h3dA1 ARG 40 HB2 -0.06 0.09 0.17 -0.04 1.90 2.05 2h3dA1 ARG 40 HB3 -0.02 0.02 -0.01 -0.04 1.80 1.75 2h3dA1 ARG 40 HG2 0.00 0.09 0.06 -0.04 1.67 1.78 2h3dA1 ARG 40 HG3 0.01 -0.13 0.07 -0.04 1.67 1.57 2h3dA1 ARG 40 HD2 0.01 0.20 0.03 -0.04 3.22 3.41 2h3dA1 ARG 40 HD3 -0.04 -0.15 0.00 -0.04 3.22 3.00 2h3dA1 GLU 41 H 0.01 0.06 0.08 -0.55 8.60 8.20 2h3dA1 GLU 41 HA 0.02 0.17 0.30 -0.75 4.29 4.02 2h3dA1 GLU 41 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 2h3dA1 GLU 41 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 2h3dA1 GLU 41 HG2 0.02 0.04 -0.18 -0.04 2.34 2.18 2h3dA1 GLU 41 HG3 0.01 -0.06 -0.16 -0.04 2.34 2.10 2h3dA1 LYS 53 HA -0.03 -0.06 0.29 -0.75 4.32 3.77 2h3dA1 LYS 53 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 2h3dA1 LYS 53 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.68 2h3dA1 LYS 53 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 2h3dA1 LYS 53 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 2h3dA1 LYS 53 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 2h3dA1 LYS 53 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2h3dA1 LYS 53 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 2h3dA1 LYS 53 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2h3dA1 TYR 54 H 0.18 0.18 0.00 -0.55 8.29 8.10 2h3dA1 TYR 54 HA 0.02 0.17 0.85 -0.75 4.56 4.84 2h3dA1 TYR 54 HB2 0.03 0.03 0.13 -0.04 3.06 3.22 2h3dA1 TYR 54 HB3 0.04 0.06 0.04 -0.04 2.98 3.07 2h3dA1 TYR 54 HD2 0.03 0.06 -0.05 -0.04 7.15 7.15 2h3dA1 TYR 54 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 2h3dA1 GLU 55 H 0.04 0.25 -0.04 -0.55 8.60 8.30 2h3dA1 GLU 55 HA 0.06 0.08 0.52 -0.75 4.29 4.19 2h3dA1 GLU 55 HB2 0.03 0.04 0.06 -0.04 2.09 2.17 2h3dA1 GLU 55 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 2h3dA1 GLU 55 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.30 2h3dA1 GLU 55 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 2h3dA1 GLU 56 H 0.07 0.15 -0.12 -0.55 8.60 8.16 2h3dA1 GLU 56 HA 0.01 0.20 0.80 -0.75 4.29 4.55 2h3dA1 GLU 56 HB2 -0.01 0.07 -0.28 -0.04 2.09 1.83 2h3dA1 GLU 56 HB3 0.01 -0.01 -0.23 -0.04 1.99 1.72 2h3dA1 GLU 56 HG2 0.04 -0.13 -0.01 -0.04 2.34 2.19 2h3dA1 GLU 56 HG3 0.04 0.03 -0.14 -0.04 2.34 2.22 2h3dA1 THR 57 H 0.02 0.78 0.21 -0.55 8.28 8.74 2h3dA1 THR 57 HA 0.08 0.17 0.99 -0.75 4.39 4.87 2h3dA1 THR 57 HB 0.11 -0.02 -0.04 -0.04 4.32 4.34 2h3dA1 THR 57 HG23 0.08 0.00 -0.20 -0.04 1.22 1.07 2h3dA1 VAL 58 H 0.06 0.13 0.14 -0.55 8.24 8.02 2h3dA1 VAL 58 HA 0.04 0.40 0.73 -0.75 4.13 4.54 2h3dA1 VAL 58 HB 0.01 -0.11 0.04 -0.04 2.12 2.02 2h3dA1 VAL 58 HG13 -0.04 0.03 -0.28 -0.04 0.97 0.63 2h3dA1 VAL 58 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.81 2h3dA1 PHE 59 H 0.18 0.79 0.10 -0.55 8.34 8.86 2h3dA1 PHE 59 HA 0.08 0.04 0.64 -0.75 4.62 4.62 2h3dA1 PHE 59 HB2 0.06 0.05 0.00 -0.04 3.15 3.21 2h3dA1 PHE 59 HB3 0.02 0.07 0.14 -0.04 3.06 3.26 2h3dA1 PHE 59 HD2 0.08 0.08 -0.21 -0.04 7.28 7.19 2h3dA1 PHE 59 HE2 0.14 -0.01 -0.12 -0.04 7.38 7.35 2h3dA1 PHE 59 HZ -0.06 -0.05 -0.10 -0.04 7.32 7.07 2h3dA1 TYR 60 H -0.27 0.34 0.13 -0.55 8.29 7.93 2h3dA1 TYR 60 HA -0.34 -0.02 0.68 -0.75 4.56 4.13 2h3dA1 TYR 60 HB2 -0.19 0.12 -0.19 -0.04 3.06 2.76 2h3dA1 TYR 60 HB3 -0.18 0.12 -0.18 -0.04 2.98 2.71 2h3dA1 TYR 60 HD2 -0.22 0.04 -0.09 -0.04 7.15 6.84 2h3dA1 TYR 60 HE2 -0.62 0.00 -0.13 -0.04 6.85 6.06 2h3dA1 GLY 61 H -0.66 0.12 0.09 -0.55 8.43 7.43 2h3dA1 GLY 61 HA2 -0.79 0.05 0.33 -0.51 4.01 3.09 2h3dA1 GLY 61 HA3 -0.53 0.32 0.94 -0.51 4.01 4.23 2h3dA1 LEU 62 H -0.51 0.19 -0.11 -0.55 8.37 7.40 2h3dA1 LEU 62 HA -0.24 0.11 0.40 -0.75 4.35 3.86 2h3dA1 LEU 62 HB2 -0.29 0.07 0.02 -0.04 1.64 1.40 2h3dA1 LEU 62 HB3 -0.11 0.00 0.05 -0.04 1.64 1.54 2h3dA1 LEU 62 HG -0.14 -0.01 -0.24 -0.04 1.64 1.22 2h3dA1 LEU 62 HD13 -0.49 -0.00 -0.02 -0.04 0.93 0.38 2h3dA1 LEU 62 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.67 2h3dA1 GLN 63 H -0.03 0.07 -0.10 -0.55 8.47 7.86 2h3dA1 GLN 63 HA -0.03 0.09 0.36 -0.75 4.36 4.02 2h3dA1 GLN 63 HB2 0.15 -0.01 0.14 -0.04 2.15 2.40 2h3dA1 GLN 63 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.97 2h3dA1 GLN 63 HG2 -0.30 0.15 -0.02 -0.04 2.40 2.19 2h3dA1 GLN 63 HG3 -0.04 -0.01 0.15 -0.04 2.39 2.46 2h3dA1 GLN 63 HE21 0.11 0.40 0.32 -0.04 6.97 7.76 2h3dA1 GLN 63 HE22 -0.52 0.50 0.27 -0.04 7.69 7.90 2h3dA1 TYR 64 H -0.02 0.09 -0.48 -0.55 8.29 7.33 2h3dA1 TYR 64 HA -0.50 0.11 0.43 -0.75 4.56 3.86 2h3dA1 TYR 64 HB2 -0.18 -0.01 0.04 -0.04 3.06 2.86 2h3dA1 TYR 64 HB3 -0.26 0.23 0.15 -0.04 2.98 3.05 2h3dA1 TYR 64 HD2 -0.70 0.05 -0.04 -0.04 7.15 6.41 2h3dA1 TYR 64 HE2 -0.25 -0.00 -0.06 -0.04 6.85 6.49 2h3dA1 ILE 65 H -0.12 0.34 -0.04 -0.55 8.25 7.89 2h3dA1 ILE 65 HA -0.37 0.01 0.39 -0.75 4.18 3.46 2h3dA1 ILE 65 HB -0.15 0.08 0.13 -0.04 1.89 1.91 2h3dA1 ILE 65 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.44 2h3dA1 ILE 65 HG13 0.06 0.05 0.05 -0.04 1.21 1.33 2h3dA1 ILE 65 HG23 -0.05 0.00 -0.20 -0.04 0.93 0.64 2h3dA1 ILE 65 HD13 -0.07 0.03 -0.12 -0.04 0.88 0.68 2h3dA1 LEU 66 H -0.17 0.62 -0.11 -0.55 8.37 8.17 2h3dA1 LEU 66 HA -0.19 -0.03 0.34 -0.75 4.35 3.71 2h3dA1 LEU 66 HB2 -0.05 0.11 0.10 -0.04 1.64 1.76 2h3dA1 LEU 66 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 2h3dA1 LEU 66 HG -0.15 0.11 -0.07 -0.04 1.64 1.49 2h3dA1 LEU 66 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.78 2h3dA1 LEU 66 HD23 -0.36 -0.02 -0.10 -0.04 0.89 0.36 2h3dA1 ASN 67 H -0.13 0.47 -0.14 -0.55 8.53 8.18 2h3dA1 ASN 67 HA 0.00 0.00 0.45 -0.75 4.76 4.47 2h3dA1 ASN 67 HB2 0.03 0.12 0.23 -0.04 2.88 3.21 2h3dA1 ASN 67 HB3 0.16 0.01 -0.01 -0.04 2.79 2.90 2h3dA1 ASN 67 HD21 -0.02 -0.06 0.08 -0.04 7.03 6.98 2h3dA1 ASN 67 HD22 -0.05 0.45 0.20 -0.04 7.74 8.30 2h3dA1 LYS 68 H -0.47 0.55 -0.02 -0.55 8.42 7.93 2h3dA1 LYS 68 HA -0.24 0.08 0.46 -0.75 4.32 3.86 2h3dA1 LYS 68 HB2 -1.07 -0.00 0.11 -0.04 1.87 0.86 2h3dA1 LYS 68 HB3 -1.26 -0.00 0.10 -0.04 1.79 0.58 2h3dA1 LYS 68 HG2 -1.60 -0.00 -0.17 -0.04 1.46 -0.35 2h3dA1 LYS 68 HG3 -0.52 -0.01 0.04 -0.04 1.46 0.93 2h3dA1 LYS 68 HD2 -0.67 -0.01 -0.03 -0.04 1.69 0.94 2h3dA1 LYS 68 HD3 -1.19 -0.02 -0.07 -0.04 1.68 0.35 2h3dA1 LYS 68 HE2 -0.07 -0.08 -0.04 -0.04 2.99 2.76 2h3dA1 LYS 68 HE3 -0.50 -0.01 -0.05 -0.04 2.99 2.39 2h3dA1 TYR 69 H -0.28 0.47 -0.09 -0.55 8.29 7.85 2h3dA1 TYR 69 HA -0.17 0.25 1.08 -0.75 4.56 4.96 2h3dA1 TYR 69 HB2 -0.21 0.09 0.05 -0.04 3.06 2.96 2h3dA1 TYR 69 HB3 -0.07 -0.07 -0.02 -0.04 2.98 2.77 2h3dA1 TYR 69 HD2 -0.87 0.03 -0.03 -0.04 7.15 6.24 2h3dA1 TYR 69 HE2 -0.79 -0.04 -0.07 -0.04 6.85 5.91 2h3dA1 LEU 70 H -0.04 0.33 0.11 -0.55 8.37 8.22 2h3dA1 LEU 70 HA 0.07 0.19 1.03 -0.75 4.35 4.89 2h3dA1 LEU 70 HB2 -0.23 0.02 0.12 -0.04 1.64 1.51 2h3dA1 LEU 70 HB3 -0.46 -0.07 -0.06 -0.04 1.64 1.00 2h3dA1 LEU 70 HG -0.16 -0.06 -0.05 -0.04 1.64 1.34 2h3dA1 LEU 70 HD13 0.07 0.02 -0.26 -0.04 0.93 0.72 2h3dA1 LEU 70 HD23 -0.26 -0.01 -0.14 -0.04 0.89 0.43 2h3dA1 LYS 71 H 0.07 0.39 0.10 -0.55 8.42 8.44 2h3dA1 LYS 71 HA 0.32 0.00 0.54 -0.75 4.32 4.43 2h3dA1 LYS 71 HB2 0.08 0.03 0.11 -0.04 1.87 2.05 2h3dA1 LYS 71 HB3 0.21 -0.08 -0.02 -0.04 1.79 1.86 2h3dA1 LYS 71 HG2 0.02 0.24 0.14 -0.04 1.46 1.83 2h3dA1 LYS 71 HG3 0.01 -0.01 -0.27 -0.04 1.46 1.15 2h3dA1 LYS 71 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2h3dA1 LYS 71 HD3 0.03 -0.09 0.03 -0.04 1.68 1.62 2h3dA1 LYS 71 HE2 -0.01 0.15 0.06 -0.04 2.99 3.16 2h3dA1 LYS 71 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2h3dA1 GLY 72 H -0.06 0.54 0.37 -0.55 8.43 8.73 2h3dA1 GLY 72 HA2 -0.33 0.02 0.39 -0.51 4.01 3.57 2h3dA1 GLY 72 HA3 -0.13 0.07 0.50 -0.51 4.01 3.95 2h3dA1 LYS 73 H -0.17 0.10 0.12 -0.55 8.42 7.92 2h3dA1 LYS 73 HA -0.15 0.16 0.46 -0.75 4.32 4.04 2h3dA1 LYS 73 HB2 0.12 0.06 0.17 -0.04 1.87 2.18 2h3dA1 LYS 73 HB3 0.02 -0.07 0.25 -0.04 1.79 1.94 2h3dA1 LYS 73 HG2 0.05 -0.12 -0.05 -0.04 1.46 1.29 2h3dA1 LYS 73 HG3 0.09 0.06 0.09 -0.04 1.46 1.66 2h3dA1 LYS 73 HD2 0.12 0.19 0.10 -0.04 1.69 2.06 2h3dA1 LYS 73 HD3 0.07 -0.08 0.07 -0.04 1.68 1.69 2h3dA1 LYS 73 HE2 0.05 -0.06 0.03 -0.04 2.99 2.97 2h3dA1 LYS 73 HE3 0.05 -0.13 0.03 -0.04 2.99 2.90 2h3dA1 VAL 74 H 0.00 0.59 0.26 -0.55 8.24 8.54 2h3dA1 VAL 74 HA 0.05 0.16 0.71 -0.75 4.13 4.30 2h3dA1 VAL 74 HB 0.12 -0.16 0.12 -0.04 2.12 2.17 2h3dA1 VAL 74 HG13 0.07 0.06 -0.30 -0.04 0.97 0.76 2h3dA1 VAL 74 HG23 0.14 0.01 -0.02 -0.04 0.95 1.05 2h3dA1 VAL 75 H 0.09 0.31 0.05 -0.55 8.24 8.14 2h3dA1 VAL 75 HA 0.02 0.09 0.96 -0.75 4.13 4.45 2h3dA1 VAL 75 HB 0.19 -0.05 0.03 -0.04 2.12 2.24 2h3dA1 VAL 75 HG13 0.20 -0.01 -0.13 -0.04 0.97 1.00 2h3dA1 VAL 75 HG23 0.36 0.04 -0.17 -0.04 0.95 1.13 2h3dA1 THR 76 H 0.01 0.15 0.16 -0.55 8.28 8.04 2h3dA1 THR 76 HA 0.05 0.29 0.71 -0.75 4.39 4.69 2h3dA1 THR 76 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 2h3dA1 THR 76 HG23 0.03 0.07 -0.26 -0.04 1.22 1.02 2h3dA1 LYS 77 H 0.03 0.26 0.14 -0.55 8.42 8.30 2h3dA1 LYS 77 HA 0.04 0.10 0.42 -0.75 4.32 4.12 2h3dA1 LYS 77 HB2 0.02 0.04 -0.00 -0.04 1.87 1.89 2h3dA1 LYS 77 HB3 0.03 0.06 0.09 -0.04 1.79 1.92 2h3dA1 LYS 77 HG2 0.02 0.09 0.05 -0.04 1.46 1.58 2h3dA1 LYS 77 HG3 0.03 0.03 0.08 -0.04 1.46 1.56 2h3dA1 LYS 77 HD2 0.02 -0.29 0.22 -0.04 1.69 1.59 2h3dA1 LYS 77 HD3 0.02 0.07 0.07 -0.04 1.68 1.80 2h3dA1 LYS 77 HE2 0.02 0.06 0.06 -0.04 2.99 3.09 2h3dA1 LYS 77 HE3 0.02 0.07 0.04 -0.04 2.99 3.08 2h3dA1 GLU 78 H 0.01 0.12 -0.10 -0.55 8.60 8.07 2h3dA1 GLU 78 HA -0.01 0.11 0.41 -0.75 4.29 4.05 2h3dA1 GLU 78 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2h3dA1 GLU 78 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.97 2h3dA1 GLU 78 HG2 -0.00 0.10 0.01 -0.04 2.34 2.40 2h3dA1 GLU 78 HG3 -0.00 0.04 0.02 -0.04 2.34 2.35 2h3dA1 LYS 79 H -0.03 0.09 -0.19 -0.55 8.42 7.74 2h3dA1 LYS 79 HA -0.10 0.09 0.33 -0.75 4.32 3.89 2h3dA1 LYS 79 HB2 -0.07 -0.11 0.13 -0.04 1.87 1.78 2h3dA1 LYS 79 HB3 -0.15 -0.03 0.03 -0.04 1.79 1.60 2h3dA1 LYS 79 HG2 -0.09 0.04 -0.00 -0.04 1.46 1.37 2h3dA1 LYS 79 HG3 -0.04 -0.06 0.00 -0.04 1.46 1.32 2h3dA1 LYS 79 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2h3dA1 LYS 79 HD3 -0.07 -0.08 0.14 -0.04 1.68 1.63 2h3dA1 LYS 79 HE2 -0.02 0.09 -0.10 -0.04 2.99 2.92 2h3dA1 LYS 79 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.81 2h3dA1 ILE 80 H -0.02 0.40 -0.36 -0.55 8.25 7.72 2h3dA1 ILE 80 HA -0.03 0.02 0.40 -0.75 4.18 3.82 2h3dA1 ILE 80 HB 0.06 0.15 0.16 -0.04 1.89 2.22 2h3dA1 ILE 80 HG12 0.08 -0.05 -0.03 -0.04 1.49 1.44 2h3dA1 ILE 80 HG13 0.04 0.18 0.05 -0.04 1.21 1.43 2h3dA1 ILE 80 HG23 0.22 -0.01 -0.13 -0.04 0.93 0.97 2h3dA1 ILE 80 HD13 0.16 -0.00 -0.19 -0.04 0.88 0.81 2h3dA1 GLN 81 H 0.01 0.53 -0.03 -0.55 8.47 8.43 2h3dA1 GLN 81 HA 0.04 -0.01 0.40 -0.75 4.36 4.03 2h3dA1 GLN 81 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 2h3dA1 GLN 81 HB3 -0.01 0.11 0.19 -0.04 2.02 2.26 2h3dA1 GLN 81 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 2h3dA1 GLN 81 HG3 -0.01 -0.00 -0.18 -0.04 2.39 2.16 2h3dA1 GLN 81 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 2h3dA1 GLN 81 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2h3dA1 GLU 82 H -0.07 0.68 -0.11 -0.55 8.60 8.55 2h3dA1 GLU 82 HA -0.10 0.02 0.42 -0.75 4.29 3.87 2h3dA1 GLU 82 HB2 -0.09 -0.00 0.04 -0.04 2.09 2.00 2h3dA1 GLU 82 HB3 -0.13 0.06 0.12 -0.04 1.99 2.00 2h3dA1 GLU 82 HG2 -0.19 -0.01 -0.28 -0.04 2.34 1.82 2h3dA1 GLU 82 HG3 -0.13 -0.03 0.00 -0.04 2.34 2.14 2h3dA1 ALA 83 H -0.22 0.57 -0.19 -0.55 8.40 8.02 2h3dA1 ALA 83 HA -0.47 0.01 0.40 -0.75 4.34 3.52 2h3dA1 ALA 83 HB3 -0.52 0.03 0.07 -0.04 1.41 0.94 2h3dA1 LYS 84 H -0.21 0.60 -0.12 -0.55 8.42 8.14 2h3dA1 LYS 84 HA -0.02 -0.07 0.37 -0.75 4.32 3.84 2h3dA1 LYS 84 HB2 0.21 0.02 0.10 -0.04 1.87 2.16 2h3dA1 LYS 84 HB3 0.04 0.18 0.18 -0.04 1.79 2.15 2h3dA1 LYS 84 HG2 0.11 0.01 -0.15 -0.04 1.46 1.39 2h3dA1 LYS 84 HG3 0.27 -0.07 0.03 -0.04 1.46 1.64 2h3dA1 LYS 84 HD2 0.15 -0.04 -0.02 -0.04 1.69 1.75 2h3dA1 LYS 84 HD3 0.08 0.03 -0.01 -0.04 1.68 1.75 2h3dA1 LYS 84 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.03 2h3dA1 LYS 84 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 2h3dA1 GLU 85 H -0.08 0.52 -0.15 -0.55 8.60 8.34 2h3dA1 GLU 85 HA 0.00 0.02 0.46 -0.75 4.29 4.02 2h3dA1 GLU 85 HB2 -0.07 0.09 0.13 -0.04 2.09 2.20 2h3dA1 GLU 85 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 2h3dA1 GLU 85 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 2h3dA1 GLU 85 HG3 -0.03 0.35 0.16 -0.04 2.34 2.78 2h3dA1 VAL 86 H -0.20 0.59 -0.02 -0.55 8.24 8.06 2h3dA1 VAL 86 HA -0.15 0.02 0.43 -0.75 4.13 3.68 2h3dA1 VAL 86 HB -0.55 0.06 0.22 -0.04 2.12 1.81 2h3dA1 VAL 86 HG13 -0.45 -0.01 -0.09 -0.04 0.97 0.38 2h3dA1 VAL 86 HG23 -0.23 0.04 0.07 -0.04 0.95 0.79 2h3dA1 TYR 87 H -0.25 0.72 -0.00 -0.55 8.29 8.21 2h3dA1 TYR 87 HA 0.14 -0.00 0.49 -0.75 4.56 4.43 2h3dA1 TYR 87 HB2 0.02 0.10 0.14 -0.04 3.06 3.29 2h3dA1 TYR 87 HB3 0.38 -0.08 0.08 -0.04 2.98 3.31 2h3dA1 TYR 87 HD2 -0.21 -0.03 -0.01 -0.04 7.15 6.86 2h3dA1 TYR 87 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 2h3dA1 ARG 88 H 0.12 0.46 -0.27 -0.55 8.46 8.22 2h3dA1 ARG 88 HA 0.19 0.21 0.38 -0.75 4.34 4.37 2h3dA1 ARG 88 HB2 0.11 0.05 0.12 -0.04 1.90 2.14 2h3dA1 ARG 88 HB3 0.07 0.13 0.17 -0.04 1.80 2.12 2h3dA1 ARG 88 HG2 0.07 -0.03 -0.06 -0.04 1.67 1.61 2h3dA1 ARG 88 HG3 0.07 0.02 -0.22 -0.04 1.67 1.49 2h3dA1 ARG 88 HD2 0.12 -0.01 -0.13 -0.04 3.22 3.15 2h3dA1 ARG 88 HD3 0.10 -0.05 -0.29 -0.04 3.22 2.94 2h3dA1 GLU 89 H 0.06 0.46 -0.16 -0.55 8.60 8.41 2h3dA1 GLU 89 HA 0.05 0.07 0.62 -0.75 4.29 4.27 2h3dA1 GLU 89 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 2h3dA1 GLU 89 HB3 0.01 0.13 0.20 -0.04 1.99 2.28 2h3dA1 GLU 89 HG2 0.02 0.02 -0.24 -0.04 2.34 2.10 2h3dA1 GLU 89 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2h3dA1 HIS 90 H 0.12 0.54 0.08 -0.55 8.41 8.61 2h3dA1 HIS 90 HA -0.11 0.02 0.42 -0.75 4.63 4.21 2h3dA1 HIS 90 HB2 -0.12 0.05 0.13 -0.04 3.26 3.28 2h3dA1 HIS 90 HB3 -0.10 -0.01 0.16 -0.04 3.20 3.20 2h3dA1 HIS 90 HD2 -0.58 -0.02 -0.03 -0.04 6.97 6.30 2h3dA1 HIS 90 HE1 -0.14 -0.02 0.03 -0.04 7.75 7.58 2h3dA1 PHE 91 H 0.23 0.60 -0.14 -0.55 8.34 8.47 2h3dA1 PHE 91 HA -0.09 0.13 0.76 -0.75 4.62 4.68 2h3dA1 PHE 91 HB2 0.09 0.23 0.11 -0.04 3.15 3.54 2h3dA1 PHE 91 HB3 0.03 -0.05 0.03 -0.04 3.06 3.03 2h3dA1 PHE 91 HD2 0.08 0.05 0.03 -0.04 7.28 7.40 2h3dA1 PHE 91 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.21 2h3dA1 PHE 91 HZ 0.03 0.10 -0.29 -0.04 7.32 7.12 2h3dA1 GLN 92 H 0.10 0.13 -0.53 -0.55 8.47 7.63 2h3dA1 GLN 92 HA 0.07 0.02 0.41 -0.75 4.36 4.11 2h3dA1 GLN 92 HB2 0.05 0.15 -0.12 -0.04 2.15 2.19 2h3dA1 GLN 92 HB3 0.04 -0.10 0.26 -0.04 2.02 2.18 2h3dA1 GLN 92 HG2 0.01 0.11 -0.13 -0.04 2.40 2.34 2h3dA1 GLN 92 HG3 0.01 -0.08 -0.01 -0.04 2.39 2.27 2h3dA1 GLN 92 HE21 0.01 -0.06 0.04 -0.04 6.97 6.93 2h3dA1 GLN 92 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 2h3dA1 ASP 93 H 0.16 0.36 -0.04 -0.55 8.40 8.33 2h3dA1 ASP 93 HA 0.08 -0.01 0.36 -0.75 4.63 4.30 2h3dA1 ASP 93 HB2 0.07 0.33 0.01 -0.04 2.71 3.07 2h3dA1 ASP 93 HB3 0.09 -0.01 -0.29 -0.04 2.70 2.45 2h3dA1 ASP 94 H 0.07 0.19 0.07 -0.55 8.40 8.19 2h3dA1 ASP 94 HA 0.16 0.08 0.81 -0.75 4.63 4.92 2h3dA1 ASP 94 HB2 0.07 0.02 0.21 -0.04 2.71 2.96 2h3dA1 ASP 94 HB3 0.10 0.01 0.10 -0.04 2.70 2.87 2h3dA1 VAL 95 H 0.12 0.20 0.08 -0.55 8.24 8.10 2h3dA1 VAL 95 HA 0.04 0.21 0.80 -0.75 4.13 4.43 2h3dA1 VAL 95 HB -0.14 0.04 -0.14 -0.04 2.12 1.84 2h3dA1 VAL 95 HG13 -0.44 0.02 -0.17 -0.04 0.97 0.33 2h3dA1 VAL 95 HG23 -0.14 0.01 -0.01 -0.04 0.95 0.76 2h3dA1 PHE 96 H 0.28 -0.03 0.06 -0.55 8.34 8.10 2h3dA1 PHE 96 HA 0.06 0.09 0.38 -0.75 4.62 4.40 2h3dA1 PHE 96 HB2 0.23 0.06 0.08 -0.04 3.15 3.48 2h3dA1 PHE 96 HB3 0.13 -0.02 0.08 -0.04 3.06 3.21 2h3dA1 PHE 96 HD2 0.14 0.01 -0.03 -0.04 7.28 7.36 2h3dA1 PHE 96 HE2 0.09 0.04 -0.06 -0.04 7.38 7.42 2h3dA1 PHE 96 HZ -0.40 -0.03 -0.07 -0.04 7.32 6.79 2h3dA1 ASN 97 H -0.37 0.21 0.15 -0.55 8.53 7.97 2h3dA1 ASN 97 HA -0.66 0.14 0.56 -0.75 4.76 4.05 2h3dA1 ASN 97 HB2 -1.60 0.18 0.17 -0.04 2.88 1.60 2h3dA1 ASN 97 HB3 -0.97 0.00 0.23 -0.04 2.79 2.01 2h3dA1 ASN 97 HD21 -1.60 0.03 0.06 -0.04 7.03 5.48 2h3dA1 ASN 97 HD22 -2.23 0.06 0.06 -0.04 7.74 5.59 2h3dA1 GLU 98 H -0.43 0.56 -0.03 -0.55 8.60 8.15 2h3dA1 GLU 98 HA -0.37 0.05 0.31 -0.75 4.29 3.52 2h3dA1 GLU 98 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 2h3dA1 GLU 98 HB3 -0.06 0.02 0.10 -0.04 1.99 2.01 2h3dA1 GLU 98 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 2h3dA1 GLU 98 HG3 0.11 -0.04 -0.02 -0.04 2.34 2.35 2h3dA1 ARG 99 H -0.19 0.16 -0.09 -0.55 8.46 7.78 2h3dA1 ARG 99 HA -0.03 0.07 0.36 -0.75 4.34 3.99 2h3dA1 ARG 99 HB2 -0.16 -0.01 0.11 -0.04 1.90 1.79 2h3dA1 ARG 99 HB3 -0.09 0.06 -0.06 -0.04 1.80 1.67 2h3dA1 ARG 99 HG2 -0.02 0.00 0.03 -0.04 1.67 1.65 2h3dA1 ARG 99 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 2h3dA1 ARG 99 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 2h3dA1 ARG 99 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 2h3dA1 GLY 100 H -0.40 0.11 -0.19 -0.55 8.43 7.40 2h3dA1 GLY 100 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 2h3dA1 GLY 100 HA3 -0.61 0.08 0.28 -0.51 4.01 3.25 2h3dA1 TRP 101 H -0.07 0.38 -0.30 -0.55 7.97 7.43 2h3dA1 TRP 101 HA 0.14 0.05 0.54 -0.75 4.62 4.60 2h3dA1 TRP 101 HB2 -0.09 0.10 0.10 -0.04 3.23 3.31 2h3dA1 TRP 101 HB3 0.04 -0.06 -0.02 -0.04 3.23 3.15 2h3dA1 TRP 101 HD1 -0.72 0.23 -0.05 -0.04 7.22 6.63 2h3dA1 TRP 101 HE1 -0.84 0.01 -0.03 -0.04 10.20 9.30 2h3dA1 TRP 101 HE3 0.04 -0.05 -0.04 -0.04 7.59 7.50 2h3dA1 TRP 101 HZ2 -2.61 0.05 -0.09 -0.04 7.44 4.74 2h3dA1 TRP 101 HZ3 -0.06 0.05 -0.14 -0.04 7.13 6.94 2h3dA1 TRP 101 HH2 -0.43 0.05 -0.16 -0.04 7.19 6.61 2h3dA1 ASN 102 H 0.14 0.61 0.04 -0.55 8.53 8.78 2h3dA1 ASN 102 HA 0.13 -0.03 0.38 -0.75 4.76 4.49 2h3dA1 ASN 102 HB2 0.08 0.16 0.20 -0.04 2.88 3.27 2h3dA1 ASN 102 HB3 0.07 -0.04 0.00 -0.04 2.79 2.79 2h3dA1 ASN 102 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 2h3dA1 ASN 102 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.66 2h3dA1 TYR 103 H 0.20 0.52 -0.33 -0.55 8.29 8.13 2h3dA1 TYR 103 HA 0.02 0.02 0.38 -0.75 4.56 4.22 2h3dA1 TYR 103 HB2 0.02 -0.01 0.03 -0.04 3.06 3.06 2h3dA1 TYR 103 HB3 0.05 0.26 0.10 -0.04 2.98 3.35 2h3dA1 TYR 103 HD2 0.04 0.03 -0.07 -0.04 7.15 7.11 2h3dA1 TYR 103 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 2h3dA1 ILE 104 H 0.19 0.36 -0.15 -0.55 8.25 8.09 2h3dA1 ILE 104 HA 0.07 0.03 0.44 -0.75 4.18 3.97 2h3dA1 ILE 104 HB 0.22 0.10 0.11 -0.04 1.89 2.27 2h3dA1 ILE 104 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 2h3dA1 ILE 104 HG13 0.14 0.09 0.09 -0.04 1.21 1.49 2h3dA1 ILE 104 HG23 0.18 0.00 -0.25 -0.04 0.93 0.82 2h3dA1 ILE 104 HD13 -0.46 -0.02 -0.04 -0.04 0.88 0.32 2h3dA1 LEU 105 H 0.14 0.55 -0.18 -0.55 8.37 8.32 2h3dA1 LEU 105 HA 0.11 -0.04 0.40 -0.75 4.35 4.06 2h3dA1 LEU 105 HB2 0.14 -0.04 -0.06 -0.04 1.64 1.63 2h3dA1 LEU 105 HB3 0.09 0.13 0.15 -0.04 1.64 1.96 2h3dA1 LEU 105 HG 0.04 0.06 -0.26 -0.04 1.64 1.45 2h3dA1 LEU 105 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 2h3dA1 LEU 105 HD23 0.06 -0.03 -0.17 -0.04 0.89 0.71 2h3dA1 GLU 106 H -0.02 0.67 -0.04 -0.55 8.60 8.67 2h3dA1 GLU 106 HA -0.04 0.05 0.45 -0.75 4.29 4.00 2h3dA1 GLU 106 HB2 -0.08 0.05 0.15 -0.04 2.09 2.17 2h3dA1 GLU 106 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.86 2h3dA1 GLU 106 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 2h3dA1 GLU 106 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 2h3dA1 LYS 107 H -0.38 0.69 0.01 -0.55 8.42 8.19 2h3dA1 LYS 107 HA -0.39 0.09 0.62 -0.75 4.32 3.88 2h3dA1 LYS 107 HB2 -1.03 -0.05 0.13 -0.04 1.87 0.88 2h3dA1 LYS 107 HB3 -1.12 0.01 0.14 -0.04 1.79 0.78 2h3dA1 LYS 107 HG2 -0.98 -0.08 -0.02 -0.04 1.46 0.34 2h3dA1 LYS 107 HG3 -1.51 0.04 -0.14 -0.04 1.46 -0.19 2h3dA1 LYS 107 HD2 -0.35 0.04 0.08 -0.04 1.69 1.42 2h3dA1 LYS 107 HD3 -0.30 -0.03 0.03 -0.04 1.68 1.34 2h3dA1 LYS 107 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.90 2h3dA1 LYS 107 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2h3dA1 TYR 108 H -0.17 0.36 0.00 -0.55 8.29 7.93 2h3dA1 TYR 108 HA -0.09 0.24 0.94 -0.75 4.56 4.89 2h3dA1 TYR 108 HB2 -0.01 0.12 0.16 -0.04 3.06 3.28 2h3dA1 TYR 108 HB3 -0.01 -0.00 0.16 -0.04 2.98 3.08 2h3dA1 TYR 108 HD2 -0.09 0.03 0.02 -0.04 7.15 7.07 2h3dA1 TYR 108 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 2h3dA1 ASP 109 H -0.02 0.23 -0.30 -0.55 8.40 7.76 2h3dA1 ASP 109 HA 0.05 0.18 0.41 -0.75 4.63 4.51 2h3dA1 ASP 109 HB2 -0.02 -0.00 -0.12 -0.04 2.71 2.52 2h3dA1 ASP 109 HB3 -0.02 0.15 0.06 -0.04 2.70 2.85 2h3dA1 GLY 110 H 0.14 0.34 -0.03 -0.55 8.43 8.34 2h3dA1 GLY 110 HA2 0.18 -0.13 0.14 -0.51 4.01 3.69 2h3dA1 GLY 110 HA3 0.15 0.15 0.52 -0.51 4.01 4.32 2h3dA1 HIS 111 H 0.36 0.40 -0.49 -0.55 8.41 8.13 2h3dA1 HIS 111 HA 0.09 0.34 0.79 -0.75 4.63 5.09 2h3dA1 HIS 111 HB2 0.06 0.09 0.05 -0.04 3.26 3.43 2h3dA1 HIS 111 HB3 -0.01 -0.01 -0.23 -0.04 3.20 2.91 2h3dA1 HIS 111 HD2 -0.03 0.03 0.07 -0.04 6.97 6.99 2h3dA1 HIS 111 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 2h3dA1 LEU 112 H 0.14 0.27 0.15 -0.55 8.37 8.38 2h3dA1 LEU 112 HA 0.01 0.11 0.44 -0.75 4.35 4.17 2h3dA1 LEU 112 HB2 0.26 -0.00 0.17 -0.04 1.64 2.03 2h3dA1 LEU 112 HB3 0.07 -0.05 -0.06 -0.04 1.64 1.55 2h3dA1 LEU 112 HG 0.16 0.12 0.06 -0.04 1.64 1.94 2h3dA1 LEU 112 HD13 0.12 0.02 0.00 -0.04 0.93 1.02 2h3dA1 LEU 112 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.85 2h3dA1 PRO 113 HA -0.28 0.12 0.63 -0.51 4.44 4.40 2h3dA1 PRO 113 HB2 -0.30 -0.14 0.20 -0.04 2.28 2.00 2h3dA1 PRO 113 HB3 -1.04 0.14 0.10 -0.04 2.02 1.18 2h3dA1 PRO 113 HG2 -0.25 -0.05 0.18 -0.04 2.03 1.87 2h3dA1 PRO 113 HG3 -0.11 0.02 0.12 -0.04 2.03 2.01 2h3dA1 PRO 113 HD2 -0.16 0.03 0.18 -0.04 3.68 3.69 2h3dA1 PRO 113 HD3 -0.15 0.41 0.27 -0.04 3.65 4.14 2h3dA1 ILE 114 H 0.05 0.48 0.16 -0.55 8.25 8.39 2h3dA1 ILE 114 HA 0.00 0.11 0.97 -0.75 4.18 4.51 2h3dA1 ILE 114 HB 0.06 0.08 -0.02 -0.04 1.89 1.97 2h3dA1 ILE 114 HG12 0.21 -0.03 -0.16 -0.04 1.49 1.47 2h3dA1 ILE 114 HG13 0.38 -0.03 -0.29 -0.04 1.21 1.23 2h3dA1 ILE 114 HG23 -0.07 -0.02 -0.36 -0.04 0.93 0.44 2h3dA1 ILE 114 HD13 -0.11 0.01 -0.17 -0.04 0.88 0.57 2h3dA1 GLU 115 H 0.10 0.73 0.35 -0.55 8.60 9.22 2h3dA1 GLU 115 HA 0.16 0.30 1.15 -0.75 4.29 5.15 2h3dA1 GLU 115 HB2 0.06 -0.05 -0.04 -0.04 2.09 2.03 2h3dA1 GLU 115 HB3 0.10 -0.03 0.06 -0.04 1.99 2.09 2h3dA1 GLU 115 HG2 0.11 -0.01 -0.18 -0.04 2.34 2.23 2h3dA1 GLU 115 HG3 0.07 0.07 0.12 -0.04 2.34 2.56 2h3dA1 VAL 116 H 0.23 0.73 0.39 -0.55 8.24 9.04 2h3dA1 VAL 116 HA 0.15 0.42 1.23 -0.75 4.13 5.17 2h3dA1 VAL 116 HB 0.16 -0.11 0.14 -0.04 2.12 2.26 2h3dA1 VAL 116 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 2h3dA1 VAL 116 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 2h3dA1 LYS 117 H 0.16 0.43 0.33 -0.55 8.42 8.78 2h3dA1 LYS 117 HA 0.14 0.29 1.00 -0.75 4.32 4.99 2h3dA1 LYS 117 HB2 0.11 -0.08 -0.01 -0.04 1.87 1.86 2h3dA1 LYS 117 HB3 0.08 0.04 -0.30 -0.04 1.79 1.57 2h3dA1 LYS 117 HG2 0.10 -0.00 -0.27 -0.04 1.46 1.25 2h3dA1 LYS 117 HG3 0.12 -0.05 -0.30 -0.04 1.46 1.20 2h3dA1 LYS 117 HD2 0.12 -0.02 -0.13 -0.04 1.69 1.62 2h3dA1 LYS 117 HD3 0.07 0.07 -0.21 -0.04 1.68 1.57 2h3dA1 LYS 117 HE2 0.08 -0.01 -0.12 -0.04 2.99 2.90 2h3dA1 LYS 117 HE3 0.10 -0.02 -0.12 -0.04 2.99 2.90 2h3dA1 ALA 118 H 0.14 0.80 0.38 -0.55 8.40 9.19 2h3dA1 ALA 118 HA 0.04 0.21 0.91 -0.75 4.34 4.75 2h3dA1 ALA 118 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 2h3dA1 VAL 119 H -0.35 0.42 0.26 -0.55 8.24 8.02 2h3dA1 VAL 119 HA 0.02 0.20 0.54 -0.75 4.13 4.13 2h3dA1 VAL 119 HB -0.03 0.08 0.06 -0.04 2.12 2.19 2h3dA1 VAL 119 HG13 -0.10 0.00 -0.02 -0.04 0.97 0.81 2h3dA1 VAL 119 HG23 -0.44 0.03 -0.02 -0.04 0.95 0.48 2h3dA1 PRO 120 HA -0.20 -0.03 0.39 -0.51 4.44 4.09 2h3dA1 PRO 120 HB2 -0.11 0.04 0.00 -0.04 2.28 2.17 2h3dA1 PRO 120 HB3 -0.40 0.02 0.05 -0.04 2.02 1.66 2h3dA1 PRO 120 HG2 0.15 0.05 0.08 -0.04 2.03 2.27 2h3dA1 PRO 120 HG3 0.32 0.04 0.08 -0.04 2.03 2.42 2h3dA1 PRO 120 HD2 0.08 0.07 0.18 -0.04 3.68 3.97 2h3dA1 PRO 120 HD3 0.17 0.30 0.28 -0.04 3.65 4.35 2h3dA1 GLU 121 H -0.64 0.04 0.13 -0.55 8.60 7.58 2h3dA1 GLU 121 HA 0.15 0.07 0.45 -0.75 4.29 4.21 2h3dA1 GLU 121 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2h3dA1 GLU 121 HB3 0.15 -0.00 0.06 -0.04 1.99 2.15 2h3dA1 GLU 121 HG2 0.27 0.09 0.08 -0.04 2.34 2.74 2h3dA1 GLU 121 HG3 0.46 0.04 0.08 -0.04 2.34 2.88 2h3dA1 GLY 122 H 0.06 1.12 0.44 -0.55 8.43 9.50 2h3dA1 GLY 122 HA2 -0.08 -0.06 0.26 -0.51 4.01 3.62 2h3dA1 GLY 122 HA3 -0.11 0.16 0.72 -0.51 4.01 4.27 2h3dA1 SER 123 H 0.06 0.44 -0.24 -0.55 8.46 8.17 2h3dA1 SER 123 HA 0.01 0.09 0.30 -0.75 4.49 4.14 2h3dA1 SER 123 HB2 0.08 -0.13 0.01 -0.04 3.95 3.87 2h3dA1 SER 123 HB3 0.02 -0.00 -0.09 -0.04 3.93 3.81 2h3dA1 VAL 124 H 0.01 0.21 0.17 -0.55 8.24 8.07 2h3dA1 VAL 124 HA -0.01 0.24 0.85 -0.75 4.13 4.46 2h3dA1 VAL 124 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 2h3dA1 VAL 124 HG13 -0.01 -0.04 -0.22 -0.04 0.97 0.67 2h3dA1 VAL 124 HG23 -0.02 0.08 -0.01 -0.04 0.95 0.96 2h3dA1 ILE 125 H -0.05 0.64 0.20 -0.55 8.25 8.49 2h3dA1 ILE 125 HA -0.60 0.24 1.00 -0.75 4.18 4.07 2h3dA1 ILE 125 HB -0.10 -0.07 -0.03 -0.04 1.89 1.65 2h3dA1 ILE 125 HG12 -0.08 -0.00 -0.42 -0.04 1.49 0.94 2h3dA1 ILE 125 HG13 -0.12 -0.05 -0.14 -0.04 1.21 0.86 2h3dA1 ILE 125 HG23 -0.36 0.06 -0.12 -0.04 0.93 0.48 2h3dA1 ILE 125 HD13 -0.32 0.06 -0.21 -0.04 0.88 0.36 2h3dA1 PRO 126 HA -0.03 0.21 0.71 -0.51 4.44 4.83 2h3dA1 PRO 126 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 2h3dA1 PRO 126 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 2h3dA1 PRO 126 HG2 0.15 -0.04 0.10 -0.04 2.03 2.19 2h3dA1 PRO 126 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2h3dA1 PRO 126 HD2 -0.64 0.03 0.18 -0.04 3.68 3.21 2h3dA1 PRO 126 HD3 -0.72 0.25 0.23 -0.04 3.65 3.36 2h3dA1 ARG 127 H 0.02 0.55 0.32 -0.55 8.46 8.80 2h3dA1 ARG 127 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2h3dA1 ARG 127 HB2 0.03 -0.11 0.11 -0.04 1.90 1.88 2h3dA1 ARG 127 HB3 0.03 0.09 -0.01 -0.04 1.80 1.86 2h3dA1 ARG 127 HG2 0.05 0.03 -0.04 -0.04 1.67 1.66 2h3dA1 ARG 127 HG3 0.06 -0.06 0.11 -0.04 1.67 1.74 2h3dA1 ARG 127 HD2 0.05 -0.08 0.04 -0.04 3.22 3.19 2h3dA1 ARG 127 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 2h3dA1 GLY 128 H 0.01 0.59 0.06 -0.55 8.43 8.55 2h3dA1 GLY 128 HA2 0.02 -0.09 0.21 -0.51 4.01 3.64 2h3dA1 GLY 128 HA3 0.01 0.05 0.42 -0.51 4.01 3.99 2h3dA1 ASN 129 H 0.01 0.18 -0.20 -0.55 8.53 7.97 2h3dA1 ASN 129 HA -0.00 0.13 0.90 -0.75 4.76 5.03 2h3dA1 ASN 129 HB2 -0.05 0.17 -0.12 -0.04 2.88 2.84 2h3dA1 ASN 129 HB3 -0.02 -0.00 -0.13 -0.04 2.79 2.60 2h3dA1 ASN 129 HD21 0.05 -0.05 -0.24 -0.04 7.03 6.75 2h3dA1 ASN 129 HD22 0.01 -0.10 -0.09 -0.04 7.74 7.52 2h3dA1 VAL 130 H -0.02 0.08 0.04 -0.55 8.24 7.79 2h3dA1 VAL 130 HA 0.11 0.13 0.46 -0.75 4.13 4.08 2h3dA1 VAL 130 HB -0.10 -0.00 -0.03 -0.04 2.12 1.95 2h3dA1 VAL 130 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.73 2h3dA1 VAL 130 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 2h3dA1 LEU 131 H 0.06 0.63 0.44 -0.55 8.37 8.96 2h3dA1 LEU 131 HA -0.14 0.17 0.83 -0.75 4.35 4.46 2h3dA1 LEU 131 HB2 0.28 -0.02 0.02 -0.04 1.64 1.88 2h3dA1 LEU 131 HB3 -0.17 -0.06 -0.01 -0.04 1.64 1.35 2h3dA1 LEU 131 HG 0.11 0.17 -0.03 -0.04 1.64 1.85 2h3dA1 LEU 131 HD13 0.39 -0.02 -0.13 -0.04 0.93 1.13 2h3dA1 LEU 131 HD23 -0.02 0.04 -0.20 -0.04 0.89 0.67 2h3dA1 PHE 132 H -0.08 0.25 0.35 -0.55 8.34 8.30 2h3dA1 PHE 132 HA -0.03 0.24 0.62 -0.75 4.62 4.69 2h3dA1 PHE 132 HB2 0.06 0.14 0.19 -0.04 3.15 3.50 2h3dA1 PHE 132 HB3 -0.09 0.03 -0.01 -0.04 3.06 2.94 2h3dA1 PHE 132 HD2 0.16 0.06 -0.29 -0.04 7.28 7.16 2h3dA1 PHE 132 HE2 -0.25 0.00 -0.18 -0.04 7.38 6.91 2h3dA1 PHE 132 HZ -0.02 0.02 -0.24 -0.04 7.32 7.04 2h3dA1 THR 133 H 0.26 0.62 0.44 -0.55 8.28 9.05 2h3dA1 THR 133 HA -0.03 0.21 1.17 -0.75 4.39 4.98 2h3dA1 THR 133 HB -0.44 0.06 0.13 -0.04 4.32 4.03 2h3dA1 THR 133 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 2h3dA1 VAL 134 H -0.13 0.72 0.42 -0.55 8.24 8.70 2h3dA1 VAL 134 HA 0.14 0.33 1.06 -0.75 4.13 4.90 2h3dA1 VAL 134 HB 0.29 -0.08 0.00 -0.04 2.12 2.30 2h3dA1 VAL 134 HG13 0.16 0.01 -0.09 -0.04 0.97 1.00 2h3dA1 VAL 134 HG23 0.45 -0.00 -0.28 -0.04 0.95 1.08 2h3dA1 GLU 135 H 0.10 0.49 0.39 -0.55 8.60 9.05 2h3dA1 GLU 135 HA 0.11 0.33 0.87 -0.75 4.29 4.84 2h3dA1 GLU 135 HB2 0.22 0.01 0.13 -0.04 2.09 2.41 2h3dA1 GLU 135 HB3 0.33 -0.01 -0.04 -0.04 1.99 2.22 2h3dA1 GLU 135 HG2 0.16 0.05 0.01 -0.04 2.34 2.52 2h3dA1 GLU 135 HG3 0.12 0.05 -0.26 -0.04 2.34 2.21 2h3dA1 ASN 136 H 0.04 0.17 0.29 -0.55 8.53 8.49 2h3dA1 ASN 136 HA -0.04 0.15 0.89 -0.75 4.76 5.00 2h3dA1 ASN 136 HB2 -0.13 -0.01 0.11 -0.04 2.88 2.81 2h3dA1 ASN 136 HB3 -0.15 -0.02 0.17 -0.04 2.79 2.75 2h3dA1 ASN 136 HD21 0.02 0.40 -0.01 -0.04 7.03 7.40 2h3dA1 ASN 136 HD22 -0.04 0.36 -0.30 -0.04 7.74 7.73 2h3dA1 THR 137 H -0.07 0.60 0.18 -0.55 8.28 8.44 2h3dA1 THR 137 HA 0.01 0.22 0.81 -0.75 4.39 4.68 2h3dA1 THR 137 HB -0.02 0.04 0.07 -0.04 4.32 4.36 2h3dA1 THR 137 HG23 0.00 -0.01 -0.25 -0.04 1.22 0.92 2h3dA1 ASP 138 H -0.05 0.15 0.01 -0.55 8.40 7.97 2h3dA1 ASP 138 HA 0.08 0.30 0.91 -0.75 4.63 5.16 2h3dA1 ASP 138 HB2 0.11 0.10 -0.01 -0.04 2.71 2.86 2h3dA1 ASP 138 HB3 0.07 -0.10 0.17 -0.04 2.70 2.81 2h3dA1 PRO 139 HA 0.04 0.45 0.53 -0.51 4.44 4.95 2h3dA1 PRO 139 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2h3dA1 PRO 139 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2h3dA1 PRO 139 HG2 0.04 -0.02 0.08 -0.04 2.03 2.08 2h3dA1 PRO 139 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 2h3dA1 PRO 139 HD2 0.08 0.11 0.26 -0.04 3.68 4.09 2h3dA1 PRO 139 HD3 0.04 0.21 0.10 -0.04 3.65 3.96 2h3dA1 GLU 140 H 0.03 0.07 -0.38 -0.55 8.60 7.78 2h3dA1 GLU 140 HA 0.06 0.13 0.49 -0.75 4.29 4.22 2h3dA1 GLU 140 HB2 -0.17 -0.01 0.02 -0.04 2.09 1.89 2h3dA1 GLU 140 HB3 -0.43 -0.00 0.02 -0.04 1.99 1.54 2h3dA1 GLU 140 HG2 -0.12 -0.02 0.02 -0.04 2.34 2.17 2h3dA1 GLU 140 HG3 -0.72 0.03 0.01 -0.04 2.34 1.62 2h3dA1 CYS 141 H -0.07 0.40 -0.23 -0.55 8.50 8.05 2h3dA1 CYS 141 HA -0.95 0.13 0.80 -0.75 4.58 3.81 2h3dA1 CYS 141 HB2 -0.33 0.07 0.24 -0.04 2.97 2.91 2h3dA1 CYS 141 HB3 -0.87 -0.06 0.20 -0.04 2.97 2.19 2h3dA1 TYR 142 H -0.01 0.42 -0.47 -0.55 8.29 7.69 2h3dA1 TYR 142 HA -0.17 -0.00 0.32 -0.75 4.56 3.95 2h3dA1 TYR 142 HB2 -0.16 -0.11 -0.24 -0.04 3.06 2.51 2h3dA1 TYR 142 HB3 -0.08 0.24 -0.10 -0.04 2.98 3.00 2h3dA1 TYR 142 HD2 -0.15 0.06 -0.13 -0.04 7.15 6.89 2h3dA1 TYR 142 HE2 0.30 -0.01 0.05 -0.04 6.85 7.15 2h3dA1 TRP 143 H -1.23 0.15 -0.30 -0.55 7.97 6.05 2h3dA1 TRP 143 HA -0.15 0.13 0.44 -0.75 4.62 4.28 2h3dA1 TRP 143 HB2 0.03 -0.01 0.05 -0.04 3.23 3.26 2h3dA1 TRP 143 HB3 -0.51 0.07 0.07 -0.04 3.23 2.81 2h3dA1 TRP 143 HD1 -1.09 0.10 0.12 -0.04 7.22 6.31 2h3dA1 TRP 143 HE1 -0.37 0.13 0.10 -0.04 10.20 10.02 2h3dA1 TRP 143 HE3 -0.00 -0.02 -0.36 -0.04 7.59 7.17 2h3dA1 TRP 143 HZ2 -0.73 0.11 -0.20 -0.04 7.44 6.58 2h3dA1 TRP 143 HZ3 -1.31 0.02 -0.11 -0.04 7.13 5.69 2h3dA1 TRP 143 HH2 -3.00 0.00 -0.15 -0.04 7.19 4.00 2h3dA1 LEU 144 H -1.07 0.42 -0.44 -0.55 8.37 6.74 2h3dA1 LEU 144 HA -0.40 0.06 0.39 -0.75 4.35 3.65 2h3dA1 LEU 144 HB2 -1.60 -0.05 0.07 -0.04 1.64 0.02 2h3dA1 LEU 144 HB3 -0.59 0.16 0.07 -0.04 1.64 1.22 2h3dA1 LEU 144 HG -0.25 -0.01 -0.20 -0.04 1.64 1.14 2h3dA1 LEU 144 HD13 -0.65 -0.01 -0.05 -0.04 0.93 0.19 2h3dA1 LEU 144 HD23 -0.40 0.01 -0.10 -0.04 0.89 0.36 2h3dA1 THR 145 H -0.13 0.26 -0.23 -0.55 8.28 7.63 2h3dA1 THR 145 HA 0.08 0.04 0.18 -0.75 4.39 3.94 2h3dA1 THR 145 HB 0.09 -0.01 0.02 -0.04 4.32 4.38 2h3dA1 THR 145 HG23 0.19 -0.02 -0.39 -0.04 1.22 0.96 2h3dA1 ASN 146 H 0.24 0.19 -0.26 -0.55 8.53 8.16 2h3dA1 ASN 146 HA 0.36 0.12 0.49 -0.75 4.76 4.97 2h3dA1 ASN 146 HB2 0.41 0.07 -0.02 -0.04 2.88 3.29 2h3dA1 ASN 146 HB3 0.32 -0.01 0.02 -0.04 2.79 3.08 2h3dA1 ASN 146 HD21 0.26 -0.01 -0.08 -0.04 7.03 7.16 2h3dA1 ASN 146 HD22 0.40 0.04 -0.05 -0.04 7.74 8.09 2h3dA1 TRP 147 H 0.43 0.28 -0.41 -0.55 7.97 7.72 2h3dA1 TRP 147 HA 0.19 0.02 0.44 -0.75 4.62 4.52 2h3dA1 TRP 147 HB2 0.41 0.08 0.08 -0.04 3.23 3.76 2h3dA1 TRP 147 HB3 0.21 0.12 0.10 -0.04 3.23 3.62 2h3dA1 TRP 147 HD1 0.27 0.01 -0.55 -0.04 7.22 6.91 2h3dA1 TRP 147 HE1 0.29 0.22 -0.14 -0.04 10.20 10.53 2h3dA1 TRP 147 HE3 0.41 0.05 -0.05 -0.04 7.59 7.96 2h3dA1 TRP 147 HZ2 0.23 0.27 0.09 -0.04 7.44 7.99 2h3dA1 TRP 147 HZ3 0.24 -0.02 0.03 -0.04 7.13 7.34 2h3dA1 TRP 147 HH2 0.41 -0.03 0.01 -0.04 7.19 7.55 2h3dA1 ILE 148 H 0.33 0.43 -0.28 -0.55 8.25 8.18 2h3dA1 ILE 148 HA 0.27 0.15 0.58 -0.75 4.18 4.42 2h3dA1 ILE 148 HB 0.09 -0.07 0.09 -0.04 1.89 1.95 2h3dA1 ILE 148 HG12 0.17 0.24 0.01 -0.04 1.49 1.86 2h3dA1 ILE 148 HG13 0.09 -0.01 -0.21 -0.04 1.21 1.05 2h3dA1 ILE 148 HG23 0.29 0.02 -0.08 -0.04 0.93 1.11 2h3dA1 ILE 148 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.72 2h3dA1 GLU 149 H 0.01 0.42 -0.74 -0.55 8.60 7.75 2h3dA1 GLU 149 HA -0.86 0.06 0.35 -0.75 4.29 3.09 2h3dA1 GLU 149 HB2 -0.55 -0.01 0.03 -0.04 2.09 1.52 2h3dA1 GLU 149 HB3 -0.06 0.25 0.14 -0.04 1.99 2.27 2h3dA1 GLU 149 HG2 -0.08 -0.04 -0.30 -0.04 2.34 1.89 2h3dA1 GLU 149 HG3 -0.42 -0.06 -0.16 -0.04 2.34 1.66 2h3dA1 THR 150 H -0.06 0.23 -0.09 -0.55 8.28 7.81 2h3dA1 THR 150 HA 0.01 0.03 0.29 -0.75 4.39 3.97 2h3dA1 THR 150 HB -0.02 0.18 0.12 -0.04 4.32 4.56 2h3dA1 THR 150 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 2h3dA1 ILE 151 H 0.01 0.15 -0.28 -0.55 8.25 7.57 2h3dA1 ILE 151 HA -0.03 0.04 0.39 -0.75 4.18 3.83 2h3dA1 ILE 151 HB 0.04 0.13 0.09 -0.04 1.89 2.10 2h3dA1 ILE 151 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.35 2h3dA1 ILE 151 HG13 -0.06 -0.04 -0.30 -0.04 1.21 0.77 2h3dA1 ILE 151 HG23 0.04 -0.03 0.02 -0.04 0.93 0.92 2h3dA1 ILE 151 HD13 -0.34 -0.01 -0.01 -0.04 0.88 0.48 2h3dA1 LEU 152 H -0.05 0.54 -0.13 -0.55 8.37 8.18 2h3dA1 LEU 152 HA -0.08 0.02 0.39 -0.75 4.35 3.94 2h3dA1 LEU 152 HB2 -0.04 0.08 0.04 -0.04 1.64 1.68 2h3dA1 LEU 152 HB3 0.05 -0.08 -0.05 -0.04 1.64 1.51 2h3dA1 LEU 152 HG -0.04 0.16 0.02 -0.04 1.64 1.74 2h3dA1 LEU 152 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 2h3dA1 LEU 152 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.52 2h3dA1 VAL 153 H 0.01 0.72 -0.17 -0.55 8.24 8.26 2h3dA1 VAL 153 HA 0.38 0.02 0.36 -0.75 4.13 4.14 2h3dA1 VAL 153 HB 0.12 0.12 0.04 -0.04 2.12 2.35 2h3dA1 VAL 153 HG13 0.33 -0.02 -0.13 -0.04 0.97 1.10 2h3dA1 VAL 153 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 2h3dA1 GLN 154 H 0.12 0.43 -0.40 -0.55 8.47 8.07 2h3dA1 GLN 154 HA 0.33 -0.01 0.37 -0.75 4.36 4.30 2h3dA1 GLN 154 HB2 0.01 0.16 0.03 -0.04 2.15 2.30 2h3dA1 GLN 154 HB3 -0.01 -0.10 0.12 -0.04 2.02 1.99 2h3dA1 GLN 154 HG2 0.18 -0.09 0.03 -0.04 2.40 2.48 2h3dA1 GLN 154 HG3 0.07 0.37 0.15 -0.04 2.39 2.94 2h3dA1 GLN 154 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 2h3dA1 GLN 154 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.69 2h3dA1 SER 155 H 0.05 0.41 -0.86 -0.55 8.46 7.51 2h3dA1 SER 155 HA -0.16 0.03 0.41 -0.75 4.49 4.02 2h3dA1 SER 155 HB2 -0.24 -0.12 -0.03 -0.04 3.95 3.52 2h3dA1 SER 155 HB3 -0.17 0.04 0.01 -0.04 3.93 3.77 2h3dA1 TRP 156 H 0.34 0.59 -0.29 -0.55 7.97 8.06 2h3dA1 TRP 156 HA 0.27 0.04 0.31 -0.75 4.62 4.48 2h3dA1 TRP 156 HB2 0.20 -0.06 0.07 -0.04 3.23 3.40 2h3dA1 TRP 156 HB3 0.32 0.15 0.13 -0.04 3.23 3.79 2h3dA1 TRP 156 HD1 0.14 0.27 -0.05 -0.04 7.22 7.53 2h3dA1 TRP 156 HE1 0.06 -0.00 -0.01 -0.04 10.20 10.21 2h3dA1 TRP 156 HE3 0.11 0.00 -0.46 -0.04 7.59 7.20 2h3dA1 TRP 156 HZ2 0.01 0.02 0.01 -0.04 7.44 7.43 2h3dA1 TRP 156 HZ3 0.15 0.00 -0.48 -0.04 7.13 6.75 2h3dA1 TRP 156 HH2 0.12 0.26 -0.08 -0.04 7.19 7.45 2h3dA1 TYR 157 H -1.17 0.35 -0.38 -0.55 8.29 6.54 2h3dA1 TYR 157 HA -1.28 0.02 0.36 -0.75 4.56 2.90 2h3dA1 TYR 157 HB2 -1.93 -0.04 0.07 -0.04 3.06 1.12 2h3dA1 TYR 157 HB3 -0.78 0.16 0.13 -0.04 2.98 2.45 2h3dA1 TYR 157 HD2 -0.50 -0.00 -0.06 -0.04 7.15 6.55 2h3dA1 TYR 157 HE2 -0.10 0.03 -0.01 -0.04 6.85 6.73 2h3dA1 PRO 158 HA -0.38 0.01 0.44 -0.51 4.44 4.00 2h3dA1 PRO 158 HB2 -0.26 0.11 -0.08 -0.04 2.28 2.00 2h3dA1 PRO 158 HB3 -0.24 -0.04 0.06 -0.04 2.02 1.76 2h3dA1 PRO 158 HG2 -0.26 0.32 0.25 -0.04 2.03 2.31 2h3dA1 PRO 158 HG3 -0.26 -0.08 0.13 -0.04 2.03 1.79 2h3dA1 PRO 158 HD2 -0.30 0.10 0.03 -0.04 3.68 3.47 2h3dA1 PRO 158 HD3 -0.15 0.04 0.11 -0.04 3.65 3.60 2h3dA1 ILE 159 H -0.13 0.41 -0.37 -0.55 8.25 7.61 2h3dA1 ILE 159 HA 0.00 0.13 0.56 -0.75 4.18 4.12 2h3dA1 ILE 159 HB 0.15 0.06 0.14 -0.04 1.89 2.20 2h3dA1 ILE 159 HG12 -0.02 -0.16 0.19 -0.04 1.49 1.46 2h3dA1 ILE 159 HG13 -0.13 0.20 0.10 -0.04 1.21 1.35 2h3dA1 ILE 159 HG23 0.19 0.04 -0.16 -0.04 0.93 0.95 2h3dA1 ILE 159 HD13 0.23 -0.05 -0.18 -0.04 0.88 0.84 2h3dA1 THR 160 H 0.02 0.62 -0.00 -0.55 8.28 8.37 2h3dA1 THR 160 HA 0.01 0.01 0.46 -0.75 4.39 4.12 2h3dA1 THR 160 HB 0.17 0.04 0.11 -0.04 4.32 4.61 2h3dA1 THR 160 HG23 0.09 -0.03 -0.08 -0.04 1.22 1.17 2h3dA1 VAL 161 H -0.28 0.68 -0.06 -0.55 8.24 8.03 2h3dA1 VAL 161 HA -0.10 0.07 0.41 -0.75 4.13 3.75 2h3dA1 VAL 161 HB -0.35 0.02 0.14 -0.04 2.12 1.89 2h3dA1 VAL 161 HG13 -0.10 0.05 -0.17 -0.04 0.97 0.71 2h3dA1 VAL 161 HG23 -0.68 0.02 0.03 -0.04 0.95 0.28 2h3dA1 ALA 162 H -0.08 0.52 -0.16 -0.55 8.40 8.13 2h3dA1 ALA 162 HA -0.04 0.09 0.30 -0.75 4.34 3.94 2h3dA1 ALA 162 HB3 -0.06 0.02 0.12 -0.04 1.41 1.46 2h3dA1 THR 163 H -0.01 0.56 -0.16 -0.55 8.28 8.13 2h3dA1 THR 163 HA 0.04 0.06 0.49 -0.75 4.39 4.24 2h3dA1 THR 163 HB -0.02 0.03 0.21 -0.04 4.32 4.50 2h3dA1 THR 163 HG23 0.13 0.01 0.01 -0.04 1.22 1.34 2h3dA1 ASN 164 H 0.00 0.71 -0.02 -0.55 8.53 8.68 2h3dA1 ASN 164 HA 0.31 -0.00 0.41 -0.75 4.76 4.72 2h3dA1 ASN 164 HB2 -0.03 0.02 0.15 -0.04 2.88 2.97 2h3dA1 ASN 164 HB3 0.03 0.13 0.15 -0.04 2.79 3.06 2h3dA1 ASN 164 HD21 0.06 -0.19 -0.01 -0.04 7.03 6.85 2h3dA1 ASN 164 HD22 0.04 0.13 -0.03 -0.04 7.74 7.85 2h3dA1 SER 165 H 0.07 0.65 -0.24 -0.55 8.46 8.40 2h3dA1 SER 165 HA 0.16 -0.07 0.45 -0.75 4.49 4.27 2h3dA1 SER 165 HB2 0.20 -0.03 0.08 -0.04 3.95 4.16 2h3dA1 SER 165 HB3 0.11 0.17 0.16 -0.04 3.93 4.33 2h3dA1 ARG 166 H 0.06 0.64 -0.10 -0.55 8.46 8.51 2h3dA1 ARG 166 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2h3dA1 ARG 166 HB2 -0.03 0.12 0.15 -0.04 1.90 2.10 2h3dA1 ARG 166 HB3 0.03 0.08 0.18 -0.04 1.80 2.05 2h3dA1 ARG 166 HG2 -0.01 -0.09 -0.13 -0.04 1.67 1.40 2h3dA1 ARG 166 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.56 2h3dA1 ARG 166 HD2 -0.07 0.05 0.00 -0.04 3.22 3.16 2h3dA1 ARG 166 HD3 -0.02 -0.09 -0.06 -0.04 3.22 3.01 2h3dA1 GLU 167 H 0.11 0.56 -0.16 -0.55 8.60 8.57 2h3dA1 GLU 167 HA 0.04 0.04 0.48 -0.75 4.29 4.08 2h3dA1 GLU 167 HB2 0.17 0.09 0.15 -0.04 2.09 2.46 2h3dA1 GLU 167 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 2h3dA1 GLU 167 HG2 0.20 0.20 0.07 -0.04 2.34 2.77 2h3dA1 GLU 167 HG3 0.06 -0.03 0.03 -0.04 2.34 2.35 2h3dA1 GLN 168 H 0.11 0.43 -0.34 -0.55 8.47 8.12 2h3dA1 GLN 168 HA 0.02 0.02 0.59 -0.75 4.36 4.24 2h3dA1 GLN 168 HB2 0.10 0.22 0.13 -0.04 2.15 2.56 2h3dA1 GLN 168 HB3 -0.01 -0.08 -0.02 -0.04 2.02 1.87 2h3dA1 GLN 168 HG2 -0.02 -0.12 0.01 -0.04 2.40 2.23 2h3dA1 GLN 168 HG3 0.06 0.23 0.07 -0.04 2.39 2.70 2h3dA1 GLN 168 HE21 -0.01 -0.09 -0.14 -0.04 6.97 6.69 2h3dA1 GLN 168 HE22 0.06 0.32 -0.20 -0.04 7.69 7.83 2h3dA1 LYS 169 H 0.17 0.47 -0.15 -0.55 8.42 8.35 2h3dA1 LYS 169 HA 0.30 -0.00 0.39 -0.75 4.32 4.25 2h3dA1 LYS 169 HB2 -0.08 0.06 0.11 -0.04 1.87 1.92 2h3dA1 LYS 169 HB3 -0.06 0.22 0.16 -0.04 1.79 2.06 2h3dA1 LYS 169 HG2 -0.15 -0.08 -0.08 -0.04 1.46 1.11 2h3dA1 LYS 169 HG3 -0.33 -0.04 0.02 -0.04 1.46 1.07 2h3dA1 LYS 169 HD2 -0.98 0.08 -0.01 -0.04 1.69 0.74 2h3dA1 LYS 169 HD3 -0.33 0.03 0.03 -0.04 1.68 1.37 2h3dA1 LYS 169 HE2 -0.23 -0.10 0.01 -0.04 2.99 2.62 2h3dA1 LYS 169 HE3 -0.42 -0.10 -0.03 -0.04 2.99 2.41 2h3dA1 LYS 170 H 0.04 0.39 -0.35 -0.55 8.42 7.94 2h3dA1 LYS 170 HA 0.01 0.02 0.41 -0.75 4.32 4.00 2h3dA1 LYS 170 HB2 0.02 0.22 0.18 -0.04 1.87 2.24 2h3dA1 LYS 170 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 2h3dA1 LYS 170 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.39 2h3dA1 LYS 170 HG3 -0.00 0.16 0.05 -0.04 1.46 1.64 2h3dA1 LYS 170 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2h3dA1 LYS 170 HD3 0.00 -0.03 0.03 -0.04 1.68 1.63 2h3dA1 LYS 170 HE2 0.00 -0.05 0.01 -0.04 2.99 2.90 2h3dA1 LYS 170 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 2h3dA1 ILE 171 H 0.04 0.34 -0.19 -0.55 8.25 7.88 2h3dA1 ILE 171 HA 0.11 0.02 0.41 -0.75 4.18 3.98 2h3dA1 ILE 171 HB -0.02 0.14 0.17 -0.04 1.89 2.15 2h3dA1 ILE 171 HG12 0.02 -0.04 0.08 -0.04 1.49 1.51 2h3dA1 ILE 171 HG13 0.01 0.14 0.17 -0.04 1.21 1.49 2h3dA1 ILE 171 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2h3dA1 ILE 171 HD13 -0.05 -0.05 0.08 -0.04 0.88 0.83 2h3dA1 LEU 172 H 0.06 0.57 -0.12 -0.55 8.37 8.32 2h3dA1 LEU 172 HA 0.08 0.01 0.41 -0.75 4.35 4.09 2h3dA1 LEU 172 HB2 0.15 0.09 0.17 -0.04 1.64 2.00 2h3dA1 LEU 172 HB3 0.14 -0.01 0.00 -0.04 1.64 1.74 2h3dA1 LEU 172 HG -0.03 -0.01 -0.00 -0.04 1.64 1.56 2h3dA1 LEU 172 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 2h3dA1 LEU 172 HD23 0.08 -0.00 -0.00 -0.04 0.89 0.92 2h3dA1 ALA 173 H 0.06 0.79 -0.11 -0.55 8.40 8.60 2h3dA1 ALA 173 HA 0.04 -0.03 0.40 -0.75 4.34 3.99 2h3dA1 ALA 173 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2h3dA1 LYS 174 H 0.07 0.64 -0.16 -0.55 8.42 8.41 2h3dA1 LYS 174 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 2h3dA1 LYS 174 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2h3dA1 LYS 174 HB3 0.11 0.13 0.22 -0.04 1.79 2.22 2h3dA1 LYS 174 HG2 -0.35 0.00 -0.24 -0.04 1.46 0.83 2h3dA1 LYS 174 HG3 -0.12 -0.05 0.03 -0.04 1.46 1.28 2h3dA1 LYS 174 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2h3dA1 LYS 174 HD3 0.06 0.01 0.01 -0.04 1.68 1.71 2h3dA1 LYS 174 HE2 -0.29 0.01 -0.03 -0.04 2.99 2.64 2h3dA1 LYS 174 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 2h3dA1 TYR 175 H 0.29 0.55 -0.04 -0.55 8.29 8.54 2h3dA1 TYR 175 HA -0.03 0.06 0.60 -0.75 4.56 4.43 2h3dA1 TYR 175 HB2 0.01 0.09 0.14 -0.04 3.06 3.26 2h3dA1 TYR 175 HB3 -0.01 0.01 0.04 -0.04 2.98 2.98 2h3dA1 TYR 175 HD2 -0.00 0.21 0.04 -0.04 7.15 7.36 2h3dA1 TYR 175 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 2h3dA1 LEU 176 H 0.10 0.66 -0.07 -0.55 8.37 8.52 2h3dA1 LEU 176 HA 0.04 -0.08 0.47 -0.75 4.35 4.02 2h3dA1 LEU 176 HB2 0.08 0.05 0.09 -0.04 1.64 1.82 2h3dA1 LEU 176 HB3 0.05 0.07 0.16 -0.04 1.64 1.88 2h3dA1 LEU 176 HG 0.03 0.19 -0.08 -0.04 1.64 1.74 2h3dA1 LEU 176 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2h3dA1 LEU 176 HD23 0.06 0.02 -0.18 -0.04 0.89 0.75 2h3dA1 LEU 177 H 0.00 0.56 -0.14 -0.55 8.37 8.24 2h3dA1 LEU 177 HA -0.01 0.03 0.36 -0.75 4.35 3.97 2h3dA1 LEU 177 HB2 -0.01 0.21 0.11 -0.04 1.64 1.91 2h3dA1 LEU 177 HB3 -0.04 0.08 0.06 -0.04 1.64 1.71 2h3dA1 LEU 177 HG -0.01 -0.07 -0.12 -0.04 1.64 1.40 2h3dA1 LEU 177 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2h3dA1 LEU 177 HD23 -0.02 -0.03 -0.19 -0.04 0.89 0.62 2h3dA1 GLU 178 H -0.08 0.43 -0.18 -0.55 8.60 8.22 2h3dA1 GLU 178 HA -0.07 0.01 0.44 -0.75 4.29 3.92 2h3dA1 GLU 178 HB2 -0.16 -0.02 0.14 -0.04 2.09 2.01 2h3dA1 GLU 178 HB3 -0.20 0.05 0.26 -0.04 1.99 2.07 2h3dA1 GLU 178 HG2 -0.19 -0.03 -0.01 -0.04 2.34 2.07 2h3dA1 GLU 178 HG3 -0.18 0.06 -0.38 -0.04 2.34 1.79 2h3dA1 THR 179 H -0.16 0.58 -0.10 -0.55 8.28 8.06 2h3dA1 THR 179 HA -0.64 0.21 0.70 -0.75 4.39 3.90 2h3dA1 THR 179 HB -0.60 -0.09 0.13 -0.04 4.32 3.71 2h3dA1 THR 179 HG23 -0.69 0.06 0.05 -0.04 1.22 0.60 2h3dA1 SER 180 H -0.06 0.33 -0.14 -0.55 8.46 8.04 2h3dA1 SER 180 HA 0.01 0.12 1.05 -0.75 4.49 4.92 2h3dA1 SER 180 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 2h3dA1 SER 180 HB3 -0.00 -0.09 -0.00 -0.04 3.93 3.79 2h3dA1 GLY 181 H -0.02 0.48 0.16 -0.55 8.43 8.51 2h3dA1 GLY 181 HA2 -0.00 0.10 0.39 -0.51 4.01 3.99 2h3dA1 GLY 181 HA3 0.01 0.07 0.69 -0.51 4.01 4.27 2h3dA1 ASN 182 H -0.00 0.22 -0.13 -0.55 8.53 8.08 2h3dA1 ASN 182 HA -0.00 0.15 0.56 -0.75 4.76 4.71 2h3dA1 ASN 182 HB2 0.00 -0.15 0.15 -0.04 2.88 2.83 2h3dA1 ASN 182 HB3 0.00 0.16 -0.16 -0.04 2.79 2.75 2h3dA1 ASN 182 HD21 0.01 0.03 -0.09 -0.04 7.03 6.94 2h3dA1 ASN 182 HD22 0.01 0.08 -0.22 -0.04 7.74 7.56 2h3dA1 LEU 183 H 0.00 0.14 0.08 -0.55 8.37 8.05 2h3dA1 LEU 183 HA 0.02 0.29 0.84 -0.75 4.35 4.75 2h3dA1 LEU 183 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.66 2h3dA1 LEU 183 HB3 -0.00 -0.02 0.17 -0.04 1.64 1.75 2h3dA1 LEU 183 HG -0.00 -0.07 -0.27 -0.04 1.64 1.25 2h3dA1 LEU 183 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2h3dA1 LEU 183 HD23 0.01 0.05 -0.02 -0.04 0.89 0.88 2h3dA1 ASP 184 H 0.01 0.10 -0.17 -0.55 8.40 7.80 2h3dA1 ASP 184 HA 0.02 -0.00 0.43 -0.75 4.63 4.33 2h3dA1 ASP 184 HB2 0.01 0.06 0.03 -0.04 2.71 2.78 2h3dA1 ASP 184 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 2h3dA1 GLY 185 H 0.07 0.11 0.19 -0.55 8.43 8.25 2h3dA1 GLY 185 HA2 0.23 -0.01 0.30 -0.51 4.01 4.02 2h3dA1 GLY 185 HA3 0.10 0.21 0.38 -0.51 4.01 4.20 2h3dA1 LEU 186 H 0.06 0.43 -0.30 -0.55 8.37 8.02 2h3dA1 LEU 186 HA 0.12 0.10 0.30 -0.75 4.35 4.11 2h3dA1 LEU 186 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 2h3dA1 LEU 186 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.69 2h3dA1 LEU 186 HG -0.07 0.00 -0.21 -0.04 1.64 1.32 2h3dA1 LEU 186 HD13 0.09 0.01 -0.03 -0.04 0.93 0.97 2h3dA1 LEU 186 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2h3dA1 GLU 187 H -0.01 0.07 -0.23 -0.55 8.60 7.88 2h3dA1 GLU 187 HA -0.20 0.20 0.45 -0.75 4.29 3.99 2h3dA1 GLU 187 HB2 -0.52 -0.02 -0.06 -0.04 2.09 1.45 2h3dA1 GLU 187 HB3 -0.30 0.12 0.12 -0.04 1.99 1.90 2h3dA1 GLU 187 HG2 -0.13 0.05 0.01 -0.04 2.34 2.23 2h3dA1 GLU 187 HG3 -0.15 0.06 0.05 -0.04 2.34 2.26 2h3dA1 TYR 188 H 0.22 0.58 -0.63 -0.55 8.29 7.90 2h3dA1 TYR 188 HA 0.14 0.03 0.86 -0.75 4.56 4.83 2h3dA1 TYR 188 HB2 0.05 0.17 0.02 -0.04 3.06 3.26 2h3dA1 TYR 188 HB3 0.07 -0.01 0.09 -0.04 2.98 3.09 2h3dA1 TYR 188 HD2 0.06 -0.03 -0.10 -0.04 7.15 7.03 2h3dA1 TYR 188 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 2h3dA1 LYS 189 H 0.30 0.49 -0.05 -0.55 8.42 8.61 2h3dA1 LYS 189 HA 0.13 0.15 0.66 -0.75 4.32 4.51 2h3dA1 LYS 189 HB2 0.29 0.04 0.11 -0.04 1.87 2.27 2h3dA1 LYS 189 HB3 0.22 -0.03 0.13 -0.04 1.79 2.06 2h3dA1 LYS 189 HG2 0.19 0.02 0.16 -0.04 1.46 1.79 2h3dA1 LYS 189 HG3 0.16 -0.06 -0.01 -0.04 1.46 1.51 2h3dA1 LYS 189 HD2 0.12 -0.03 -0.21 -0.04 1.69 1.54 2h3dA1 LYS 189 HD3 0.11 0.01 -0.24 -0.04 1.68 1.51 2h3dA1 LYS 189 HE2 0.12 -0.07 -0.03 -0.04 2.99 2.97 2h3dA1 LYS 189 HE3 0.13 -0.09 0.14 -0.04 2.99 3.14 2h3dA1 LEU 190 H -0.28 0.17 -0.19 -0.55 8.37 7.53 2h3dA1 LEU 190 HA -0.14 0.18 0.84 -0.75 4.35 4.47 2h3dA1 LEU 190 HB2 -0.44 0.02 -0.19 -0.04 1.64 0.98 2h3dA1 LEU 190 HB3 -1.76 0.02 0.04 -0.04 1.64 -0.10 2h3dA1 LEU 190 HG -0.34 -0.02 -0.34 -0.04 1.64 0.91 2h3dA1 LEU 190 HD13 -0.17 -0.01 -0.26 -0.04 0.93 0.45 2h3dA1 LEU 190 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 2h3dA1 HIS 191 H -0.15 0.86 0.27 -0.55 8.41 8.85 2h3dA1 HIS 191 HA -0.06 0.30 0.74 -0.75 4.63 4.85 2h3dA1 HIS 191 HB2 -0.18 0.16 -0.03 -0.04 3.26 3.16 2h3dA1 HIS 191 HB3 -0.74 -0.15 -0.01 -0.04 3.20 2.25 2h3dA1 HIS 191 HD2 0.10 -0.08 -0.50 -0.04 6.97 6.44 2h3dA1 HIS 191 HE1 0.14 0.07 0.02 -0.04 7.75 7.94 2h3dA1 ASP 192 H -0.29 0.55 0.25 -0.55 8.40 8.37 2h3dA1 ASP 192 HA -0.29 0.18 0.74 -0.75 4.63 4.51 2h3dA1 ASP 192 HB2 -0.29 0.20 0.15 -0.04 2.71 2.72 2h3dA1 ASP 192 HB3 -0.06 -0.10 0.38 -0.04 2.70 2.88 2h3dA1 PHE 193 H 0.03 0.79 0.32 -0.55 8.34 8.92 2h3dA1 PHE 193 HA 0.08 0.17 0.77 -0.75 4.62 4.89 2h3dA1 PHE 193 HB2 0.02 -0.05 -0.30 -0.04 3.15 2.77 2h3dA1 PHE 193 HB3 0.03 -0.04 0.09 -0.04 3.06 3.10 2h3dA1 PHE 193 HD2 0.08 0.06 -0.25 -0.04 7.28 7.13 2h3dA1 PHE 193 HE2 -0.27 0.03 -0.15 -0.04 7.38 6.95 2h3dA1 PHE 193 HZ -0.20 0.09 -0.18 -0.04 7.32 6.98 2h3dA1 GLY 194 H 0.08 0.20 -0.09 -0.55 8.43 8.08 2h3dA1 GLY 194 HA2 0.11 -0.03 0.35 -0.51 4.01 3.92 2h3dA1 GLY 194 HA3 0.06 0.15 0.24 -0.51 4.01 3.96 2h3dA1 TYR 195 H 0.22 0.18 -0.37 -0.55 8.29 7.76 2h3dA1 TYR 195 HA 0.03 0.06 0.29 -0.75 4.56 4.19 2h3dA1 TYR 195 HB2 0.04 0.00 -0.01 -0.04 3.06 3.05 2h3dA1 TYR 195 HB3 0.02 0.04 0.02 -0.04 2.98 3.03 2h3dA1 TYR 195 HD2 0.02 0.11 0.10 -0.04 7.15 7.33 2h3dA1 TYR 195 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 2h3dA1 ARG 196 H 0.12 0.14 -0.09 -0.55 8.46 8.07 2h3dA1 ARG 196 HA 0.00 0.15 0.47 -0.75 4.34 4.22 2h3dA1 ARG 196 HB2 -0.01 0.05 0.09 -0.04 1.90 1.98 2h3dA1 ARG 196 HB3 -0.02 -0.02 0.08 -0.04 1.80 1.80 2h3dA1 ARG 196 HG2 0.05 -0.10 -0.03 -0.04 1.67 1.55 2h3dA1 ARG 196 HG3 0.03 0.04 -0.31 -0.04 1.67 1.38 2h3dA1 ARG 196 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2h3dA1 ARG 196 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2h3dA1 GLY 197 H 0.09 0.01 -0.50 -0.55 8.43 7.48 2h3dA1 GLY 197 HA2 0.05 0.14 0.48 -0.51 4.01 4.17 2h3dA1 GLY 197 HA3 0.06 -0.19 0.25 -0.51 4.01 3.62 2h3dA1 VAL 198 H 0.10 0.25 -0.37 -0.55 8.24 7.67 2h3dA1 VAL 198 HA 0.05 0.16 0.73 -0.75 4.13 4.32 2h3dA1 VAL 198 HB 0.03 -0.16 0.05 -0.04 2.12 1.99 2h3dA1 VAL 198 HG13 0.08 0.07 -0.21 -0.04 0.97 0.87 2h3dA1 VAL 198 HG23 0.11 0.03 -0.02 -0.04 0.95 1.03 2h3dA1 SER 199 H -0.01 0.13 0.14 -0.55 8.46 8.17 2h3dA1 SER 199 HA 0.01 0.20 0.49 -0.75 4.49 4.45 2h3dA1 SER 199 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2h3dA1 SER 199 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 2h3dA1 SER 200 H 0.02 0.14 -0.14 -0.55 8.46 7.93 2h3dA1 SER 200 HA 0.03 0.22 0.40 -0.75 4.49 4.38 2h3dA1 SER 200 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 2h3dA1 SER 200 HB3 0.01 0.31 -0.13 -0.04 3.93 4.08 2h3dA1 GLN 201 H 0.05 0.24 0.15 -0.55 8.47 8.37 2h3dA1 GLN 201 HA 0.17 0.13 0.48 -0.75 4.36 4.38 2h3dA1 GLN 201 HB2 0.06 -0.00 0.15 -0.04 2.15 2.32 2h3dA1 GLN 201 HB3 0.09 0.05 0.00 -0.04 2.02 2.12 2h3dA1 GLN 201 HG2 0.06 0.00 0.06 -0.04 2.40 2.49 2h3dA1 GLN 201 HG3 0.06 0.07 0.03 -0.04 2.39 2.52 2h3dA1 GLN 201 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.82 2h3dA1 GLN 201 HE22 0.02 0.03 -0.05 -0.04 7.69 7.66 2h3dA1 GLU 202 H 0.04 0.14 -0.02 -0.55 8.60 8.21 2h3dA1 GLU 202 HA 0.03 0.12 0.37 -0.75 4.29 4.06 2h3dA1 GLU 202 HB2 0.06 0.06 0.08 -0.04 2.09 2.25 2h3dA1 GLU 202 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 2h3dA1 GLU 202 HG2 0.06 -0.01 -0.20 -0.04 2.34 2.15 2h3dA1 GLU 202 HG3 0.11 0.02 0.02 -0.04 2.34 2.45 2h3dA1 THR 203 H -0.01 0.03 -0.38 -0.55 8.28 7.37 2h3dA1 THR 203 HA -0.08 0.09 0.34 -0.75 4.39 3.98 2h3dA1 THR 203 HB -0.05 -0.04 0.06 -0.04 4.32 4.25 2h3dA1 THR 203 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.89 2h3dA1 ALA 204 H 0.01 0.42 -0.27 -0.55 8.40 8.02 2h3dA1 ALA 204 HA -0.04 0.00 0.33 -0.75 4.34 3.88 2h3dA1 ALA 204 HB3 -0.16 0.05 0.10 -0.04 1.41 1.36 2h3dA1 GLY 205 H -0.07 0.46 -0.22 -0.55 8.43 8.06 2h3dA1 GLY 205 HA2 -0.14 -0.09 0.06 -0.51 4.01 3.34 2h3dA1 GLY 205 HA3 -0.09 0.11 0.18 -0.51 4.01 3.69 2h3dA1 ILE 206 H -0.11 0.52 -0.05 -0.55 8.25 8.06 2h3dA1 ILE 206 HA -0.27 0.03 0.38 -0.75 4.18 3.57 2h3dA1 ILE 206 HB 0.05 0.02 0.14 -0.04 1.89 2.05 2h3dA1 ILE 206 HG12 -0.76 -0.02 0.01 -0.04 1.49 0.67 2h3dA1 ILE 206 HG13 -0.24 0.12 0.08 -0.04 1.21 1.13 2h3dA1 ILE 206 HG23 -0.14 -0.00 -0.10 -0.04 0.93 0.65 2h3dA1 ILE 206 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2h3dA1 GLY 207 H 0.11 0.78 -0.02 -0.55 8.43 8.75 2h3dA1 GLY 207 HA2 -0.23 0.03 0.37 -0.51 4.01 3.67 2h3dA1 GLY 207 HA3 0.07 0.07 0.29 -0.51 4.01 3.93 2h3dA1 ALA 208 H -0.06 0.62 -0.16 -0.55 8.40 8.25 2h3dA1 ALA 208 HA -0.03 -0.03 0.40 -0.75 4.34 3.93 2h3dA1 ALA 208 HB3 -0.11 -0.02 0.13 -0.04 1.41 1.37 2h3dA1 SER 209 H -0.07 0.52 -0.24 -0.55 8.46 8.12 2h3dA1 SER 209 HA -0.13 0.04 0.41 -0.75 4.49 4.05 2h3dA1 SER 209 HB2 -0.09 -0.05 0.03 -0.04 3.95 3.79 2h3dA1 SER 209 HB3 -0.09 0.05 0.15 -0.04 3.93 3.99 2h3dA1 ALA 210 H -0.00 0.45 -0.18 -0.55 8.40 8.12 2h3dA1 ALA 210 HA -0.24 0.03 0.39 -0.75 4.34 3.76 2h3dA1 ALA 210 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2h3dA1 HIS 211 H 0.05 0.38 -0.23 -0.55 8.41 8.06 2h3dA1 HIS 211 HA -0.01 0.06 0.40 -0.75 4.63 4.33 2h3dA1 HIS 211 HB2 -0.05 -0.03 0.03 -0.04 3.26 3.17 2h3dA1 HIS 211 HB3 -0.06 0.09 0.10 -0.04 3.20 3.30 2h3dA1 HIS 211 HD2 -0.10 -0.02 -0.08 -0.04 6.97 6.73 2h3dA1 HIS 211 HE1 -0.55 -0.01 -0.10 -0.04 7.75 7.04 2h3dA1 LEU 212 H 0.00 0.37 -0.26 -0.55 8.37 7.94 2h3dA1 LEU 212 HA -0.10 0.24 0.38 -0.75 4.35 4.11 2h3dA1 LEU 212 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 2h3dA1 LEU 212 HB3 0.06 0.00 0.01 -0.04 1.64 1.66 2h3dA1 LEU 212 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 2h3dA1 LEU 212 HD13 -0.14 -0.06 -0.23 -0.04 0.93 0.45 2h3dA1 LEU 212 HD23 -0.05 0.03 -0.21 -0.04 0.89 0.62 2h3dA1 VAL 213 H -0.11 0.23 -0.77 -0.55 8.24 7.05 2h3dA1 VAL 213 HA -0.53 -0.03 0.36 -0.75 4.13 3.18 2h3dA1 VAL 213 HB -0.31 0.29 0.12 -0.04 2.12 2.18 2h3dA1 VAL 213 HG13 -0.37 -0.02 -0.17 -0.04 0.97 0.37 2h3dA1 VAL 213 HG23 -0.87 -0.02 -0.01 -0.04 0.95 0.01 2h3dA1 ASN 214 H -0.21 0.36 -0.22 -0.55 8.53 7.91 2h3dA1 ASN 214 HA -0.34 0.21 0.92 -0.75 4.76 4.80 2h3dA1 ASN 214 HB2 -0.16 -0.00 -0.01 -0.04 2.88 2.67 2h3dA1 ASN 214 HB3 -0.48 -0.07 0.00 -0.04 2.79 2.21 2h3dA1 ASN 214 HD21 -0.13 0.02 -0.06 -0.04 7.03 6.82 2h3dA1 ASN 214 HD22 -0.20 0.06 -0.06 -0.04 7.74 7.50 2h3dA1 PHE 215 H -0.24 0.38 0.17 -0.55 8.34 8.11 2h3dA1 PHE 215 HA -0.26 0.16 1.02 -0.75 4.62 4.78 2h3dA1 PHE 215 HB2 -0.78 -0.02 0.03 -0.04 3.15 2.34 2h3dA1 PHE 215 HB3 -0.26 -0.09 0.23 -0.04 3.06 2.91 2h3dA1 PHE 215 HD2 -0.29 -0.01 -0.09 -0.04 7.28 6.86 2h3dA1 PHE 215 HE2 -0.02 0.12 -0.01 -0.04 7.38 7.44 2h3dA1 PHE 215 HZ -0.01 -0.08 -0.09 -0.04 7.32 7.10 2h3dA1 LYS 216 H -0.16 0.57 0.37 -0.55 8.42 8.65 2h3dA1 LYS 216 HA -0.05 0.33 1.08 -0.75 4.32 4.93 2h3dA1 LYS 216 HB2 -0.75 0.00 0.03 -0.04 1.87 1.11 2h3dA1 LYS 216 HB3 0.09 -0.11 0.07 -0.04 1.79 1.80 2h3dA1 LYS 216 HG2 0.03 0.24 0.06 -0.04 1.46 1.76 2h3dA1 LYS 216 HG3 -0.17 0.00 -0.20 -0.04 1.46 1.05 2h3dA1 LYS 216 HD2 -0.18 -0.07 -0.06 -0.04 1.69 1.34 2h3dA1 LYS 216 HD3 0.14 -0.04 -0.05 -0.04 1.68 1.69 2h3dA1 LYS 216 HE2 0.07 -0.07 -0.03 -0.04 2.99 2.92 2h3dA1 LYS 216 HE3 0.14 0.05 -0.01 -0.04 2.99 3.12 2h3dA1 GLY 217 H -0.05 0.17 0.18 -0.55 8.43 8.19 2h3dA1 GLY 217 HA2 0.04 0.28 0.80 -0.51 4.01 4.62 2h3dA1 GLY 217 HA3 -0.07 0.02 0.33 -0.51 4.01 3.77 2h3dA1 THR 218 H -0.15 0.76 0.34 -0.55 8.28 8.68 2h3dA1 THR 218 HA -0.32 -0.06 0.80 -0.75 4.39 4.05 2h3dA1 THR 218 HB -0.03 0.17 -0.23 -0.04 4.32 4.19 2h3dA1 THR 218 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 2h3dA1 ASP 219 H 0.20 0.56 0.29 -0.55 8.40 8.90 2h3dA1 ASP 219 HA 0.19 0.24 0.81 -0.75 4.63 5.12 2h3dA1 ASP 219 HB2 0.41 0.14 0.16 -0.04 2.71 3.37 2h3dA1 ASP 219 HB3 0.17 -0.10 0.13 -0.04 2.70 2.87 2h3dA1 THR 220 H 0.03 0.14 -0.12 -0.55 8.28 7.79 2h3dA1 THR 220 HA -0.08 0.16 0.78 -0.75 4.39 4.49 2h3dA1 THR 220 HB -0.13 0.07 0.17 -0.04 4.32 4.39 2h3dA1 THR 220 HG23 -0.70 -0.00 -0.06 -0.04 1.22 0.41 2h3dA1 VAL 221 H 0.06 0.38 -0.17 -0.55 8.24 7.96 2h3dA1 VAL 221 HA -0.03 0.12 0.23 -0.75 4.13 3.69 2h3dA1 VAL 221 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 2h3dA1 VAL 221 HG13 0.06 0.06 -0.04 -0.04 0.97 1.00 2h3dA1 VAL 221 HG23 0.15 0.01 -0.02 -0.04 0.95 1.05 2h3dA1 ALA 222 H -0.22 0.06 -0.44 -0.55 8.40 7.25 2h3dA1 ALA 222 HA -0.04 0.06 0.31 -0.75 4.34 3.92 2h3dA1 ALA 222 HB3 -0.18 0.01 -0.06 -0.04 1.41 1.15 2h3dA1 GLY 223 H -0.15 0.51 -0.32 -0.55 8.43 7.92 2h3dA1 GLY 223 HA2 -0.11 0.14 0.46 -0.51 4.01 3.99 2h3dA1 GLY 223 HA3 -0.12 0.07 0.17 -0.51 4.01 3.62 2h3dA1 ILE 224 H -0.10 0.37 -0.21 -0.55 8.25 7.77 2h3dA1 ILE 224 HA -0.15 0.05 0.38 -0.75 4.18 3.71 2h3dA1 ILE 224 HB -0.07 0.13 0.18 -0.04 1.89 2.08 2h3dA1 ILE 224 HG12 -0.14 -0.05 0.05 -0.04 1.49 1.31 2h3dA1 ILE 224 HG13 -0.10 -0.07 0.02 -0.04 1.21 1.02 2h3dA1 ILE 224 HG23 -0.09 0.00 -0.08 -0.04 0.93 0.73 2h3dA1 ILE 224 HD13 -0.09 0.02 -0.00 -0.04 0.88 0.77 2h3dA1 ALA 225 H -0.05 0.24 -0.10 -0.55 8.40 7.94 2h3dA1 ALA 225 HA -0.04 0.07 0.40 -0.75 4.34 4.01 2h3dA1 ALA 225 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2h3dA1 LEU 226 H -0.02 0.34 -0.29 -0.55 8.37 7.84 2h3dA1 LEU 226 HA 0.22 0.03 0.39 -0.75 4.35 4.24 2h3dA1 LEU 226 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 2h3dA1 LEU 226 HB3 -0.04 0.16 0.08 -0.04 1.64 1.80 2h3dA1 LEU 226 HG 0.12 -0.01 -0.01 -0.04 1.64 1.70 2h3dA1 LEU 226 HD13 -0.56 0.01 -0.21 -0.04 0.93 0.12 2h3dA1 LEU 226 HD23 0.08 -0.01 -0.28 -0.04 0.89 0.63 2h3dA1 ILE 227 H -0.08 0.53 -0.11 -0.55 8.25 8.03 2h3dA1 ILE 227 HA 0.08 -0.02 0.37 -0.75 4.18 3.87 2h3dA1 ILE 227 HB -0.27 0.17 0.18 -0.04 1.89 1.92 2h3dA1 ILE 227 HG12 -0.79 -0.06 0.01 -0.04 1.49 0.60 2h3dA1 ILE 227 HG13 -0.32 0.15 0.10 -0.04 1.21 1.11 2h3dA1 ILE 227 HG23 -0.50 -0.02 -0.17 -0.04 0.93 0.20 2h3dA1 ILE 227 HD13 -0.92 0.00 -0.06 -0.04 0.88 -0.15 2h3dA1 LYS 228 H -0.06 0.53 -0.11 -0.55 8.42 8.22 2h3dA1 LYS 228 HA -0.02 -0.06 0.44 -0.75 4.32 3.93 2h3dA1 LYS 228 HB2 -0.05 0.04 0.17 -0.04 1.87 1.99 2h3dA1 LYS 228 HB3 -0.04 0.00 0.04 -0.04 1.79 1.75 2h3dA1 LYS 228 HG2 -0.07 0.29 0.10 -0.04 1.46 1.74 2h3dA1 LYS 228 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.36 2h3dA1 LYS 228 HD2 -0.03 0.04 0.04 -0.04 1.69 1.69 2h3dA1 LYS 228 HD3 -0.04 -0.17 -0.02 -0.04 1.68 1.42 2h3dA1 LYS 228 HE2 -0.04 0.10 -0.29 -0.04 2.99 2.73 2h3dA1 LYS 228 HE3 -0.08 -0.13 -0.00 -0.04 2.99 2.74 2h3dA1 LYS 229 H -0.06 0.50 -0.07 -0.55 8.42 8.23 2h3dA1 LYS 229 HA -0.19 0.06 0.43 -0.75 4.32 3.87 2h3dA1 LYS 229 HB2 -0.19 -0.03 0.12 -0.04 1.87 1.73 2h3dA1 LYS 229 HB3 -0.32 0.04 0.13 -0.04 1.79 1.60 2h3dA1 LYS 229 HG2 -1.05 0.03 -0.18 -0.04 1.46 0.22 2h3dA1 LYS 229 HG3 -0.35 -0.02 0.04 -0.04 1.46 1.08 2h3dA1 LYS 229 HD2 -0.18 -0.03 -0.02 -0.04 1.69 1.42 2h3dA1 LYS 229 HD3 -0.53 -0.03 -0.05 -0.04 1.68 1.03 2h3dA1 LYS 229 HE2 -0.10 -0.04 -0.02 -0.04 2.99 2.79 2h3dA1 LYS 229 HE3 -0.30 0.03 -0.03 -0.04 2.99 2.64 2h3dA1 TYR 230 H 0.07 0.48 -0.10 -0.55 8.29 8.19 2h3dA1 TYR 230 HA -0.13 0.24 1.01 -0.75 4.56 4.93 2h3dA1 TYR 230 HB2 0.02 0.06 0.03 -0.04 3.06 3.13 2h3dA1 TYR 230 HB3 -0.29 -0.09 0.01 -0.04 2.98 2.57 2h3dA1 TYR 230 HD2 -0.02 0.08 0.06 -0.04 7.15 7.23 2h3dA1 TYR 230 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 2h3dA1 TYR 231 H 0.17 0.43 0.04 -0.55 8.29 8.37 2h3dA1 TYR 231 HA 0.15 0.24 1.02 -0.75 4.56 5.23 2h3dA1 TYR 231 HB2 0.15 0.01 0.18 -0.04 3.06 3.36 2h3dA1 TYR 231 HB3 0.32 -0.13 0.01 -0.04 2.98 3.14 2h3dA1 TYR 231 HD2 0.23 0.14 -0.09 -0.04 7.15 7.39 2h3dA1 TYR 231 HE2 0.13 -0.07 -0.05 -0.04 6.85 6.82 2h3dA1 GLY 232 H 0.15 0.82 0.30 -0.55 8.43 9.16 2h3dA1 GLY 232 HA2 0.05 0.06 0.48 -0.51 4.01 4.08 2h3dA1 GLY 232 HA3 0.08 0.15 0.58 -0.51 4.01 4.30 2h3dA1 THR 233 H 0.05 0.35 0.15 -0.55 8.28 8.28 2h3dA1 THR 233 HA 0.11 0.00 0.79 -0.75 4.39 4.53 2h3dA1 THR 233 HB 0.13 -0.02 -0.23 -0.04 4.32 4.16 2h3dA1 THR 233 HG23 0.02 0.12 -0.25 -0.04 1.22 1.06 2h3dA1 LYS 234 H 0.06 0.06 0.12 -0.55 8.42 8.11 2h3dA1 LYS 234 HA 0.04 0.09 0.45 -0.75 4.32 4.14 2h3dA1 LYS 234 HB2 0.04 -0.04 0.14 -0.04 1.87 1.97 2h3dA1 LYS 234 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 2h3dA1 LYS 234 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2h3dA1 LYS 234 HG3 0.04 -0.08 0.06 -0.04 1.46 1.44 2h3dA1 LYS 234 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 2h3dA1 LYS 234 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2h3dA1 LYS 234 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2h3dA1 LYS 234 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2h3dA1 ASP 235 H 0.06 -0.02 -0.07 -0.55 8.40 7.83 2h3dA1 ASP 235 HA 0.06 0.10 0.44 -0.75 4.63 4.47 2h3dA1 ASP 235 HB2 0.09 0.03 -0.04 -0.04 2.71 2.74 2h3dA1 ASP 235 HB3 0.13 0.03 0.07 -0.04 2.70 2.88 2h3dA1 PRO 236 HA 0.01 0.11 0.41 -0.51 4.44 4.46 2h3dA1 PRO 236 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 2h3dA1 PRO 236 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2h3dA1 PRO 236 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 2h3dA1 PRO 236 HG3 0.05 0.03 0.07 -0.04 2.03 2.15 2h3dA1 PRO 236 HD2 0.08 0.07 0.22 -0.04 3.68 4.01 2h3dA1 PRO 236 HD3 0.05 0.15 0.20 -0.04 3.65 4.00 2h3dA1 VAL 237 H 0.02 0.13 -0.46 -0.55 8.24 7.38 2h3dA1 VAL 237 HA -0.10 0.15 0.66 -0.75 4.13 4.09 2h3dA1 VAL 237 HB -0.21 -0.03 -0.06 -0.04 2.12 1.78 2h3dA1 VAL 237 HG13 -0.40 -0.03 -0.06 -0.04 0.97 0.44 2h3dA1 VAL 237 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 2h3dA1 PRO 238 HA 0.01 0.12 0.61 -0.51 4.44 4.67 2h3dA1 PRO 238 HB2 -0.11 0.11 -0.03 -0.04 2.28 2.21 2h3dA1 PRO 238 HB3 -0.08 -0.04 -0.01 -0.04 2.02 1.85 2h3dA1 PRO 238 HG2 -0.18 -0.00 0.02 -0.04 2.03 1.83 2h3dA1 PRO 238 HG3 -0.24 0.01 0.04 -0.04 2.03 1.80 2h3dA1 PRO 238 HD2 -0.15 0.08 0.23 -0.04 3.68 3.80 2h3dA1 PRO 238 HD3 -0.10 0.16 0.04 -0.04 3.65 3.71 2h3dA1 GLY 239 H -0.29 0.08 -0.01 -0.55 8.43 7.66 2h3dA1 GLY 239 HA2 -0.04 0.39 1.05 -0.51 4.01 4.89 2h3dA1 GLY 239 HA3 -0.12 -0.10 0.24 -0.51 4.01 3.52 2h3dA1 TYR 240 H 0.19 0.76 0.42 -0.55 8.29 9.12 2h3dA1 TYR 240 HA 0.07 0.15 0.95 -0.75 4.56 4.97 2h3dA1 TYR 240 HB2 0.21 -0.00 -0.04 -0.04 3.06 3.18 2h3dA1 TYR 240 HB3 0.09 0.02 0.12 -0.04 2.98 3.18 2h3dA1 TYR 240 HD2 0.10 0.03 -0.09 -0.04 7.15 7.15 2h3dA1 TYR 240 HE2 0.05 0.01 -0.13 -0.04 6.85 6.74 2h3dA1 SER 241 H 0.22 0.32 0.23 -0.55 8.46 8.68 2h3dA1 SER 241 HA 0.34 0.06 0.52 -0.75 4.49 4.65 2h3dA1 SER 241 HB2 0.20 0.22 -0.14 -0.04 3.95 4.20 2h3dA1 SER 241 HB3 0.11 -0.03 -0.07 -0.04 3.93 3.91 2h3dA1 VAL 242 H 0.05 0.19 0.13 -0.55 8.24 8.06 2h3dA1 VAL 242 HA -0.01 0.20 0.82 -0.75 4.13 4.39 2h3dA1 VAL 242 HB -0.08 0.32 0.01 -0.04 2.12 2.32 2h3dA1 VAL 242 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 2h3dA1 VAL 242 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.58 2h3dA1 PRO 243 HA -0.29 -0.04 0.49 -0.51 4.44 4.09 2h3dA1 PRO 243 HB2 -0.86 0.10 0.09 -0.04 2.28 1.56 2h3dA1 PRO 243 HB3 -1.45 -0.03 0.08 -0.04 2.02 0.58 2h3dA1 PRO 243 HG2 -0.24 0.08 0.07 -0.04 2.03 1.90 2h3dA1 PRO 243 HG3 -0.22 -0.04 0.06 -0.04 2.03 1.79 2h3dA1 PRO 243 HD2 -0.16 0.60 0.27 -0.04 3.68 4.35 2h3dA1 PRO 243 HD3 -0.08 0.06 0.22 -0.04 3.65 3.81 2h3dA1 ALA 244 H -0.22 0.19 0.24 -0.55 8.40 8.06 2h3dA1 ALA 244 HA -0.17 0.32 0.80 -0.75 4.34 4.54 2h3dA1 ALA 244 HB3 -0.15 0.00 -0.07 -0.04 1.41 1.15 2h3dA1 ALA 245 H -0.10 0.50 0.29 -0.55 8.40 8.55 2h3dA1 ALA 245 HA -0.01 0.12 0.71 -0.75 4.34 4.40 2h3dA1 ALA 245 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 2h3dA1 GLU 246 H -0.01 0.15 0.23 -0.55 8.60 8.43 2h3dA1 GLU 246 HA -0.21 0.24 0.75 -0.75 4.29 4.32 2h3dA1 GLU 246 HB2 -0.08 -0.05 0.18 -0.04 2.09 2.10 2h3dA1 GLU 246 HB3 -0.09 0.19 -0.05 -0.04 1.99 2.00 2h3dA1 GLU 246 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 2h3dA1 GLU 246 HG3 0.02 -0.38 -0.13 -0.04 2.34 1.80 2h3dA1 HIS 247 H -0.19 0.23 0.15 -0.55 8.41 8.05 2h3dA1 HIS 247 HA -0.00 0.08 0.41 -0.75 4.63 4.36 2h3dA1 HIS 247 HB2 -0.02 0.02 0.13 -0.04 3.26 3.36 2h3dA1 HIS 247 HB3 -0.03 0.05 0.05 -0.04 3.20 3.23 2h3dA1 HIS 247 HD2 -0.08 -0.05 -0.02 -0.04 6.97 6.77 2h3dA1 HIS 247 HE1 -0.03 0.08 -0.03 -0.04 7.75 7.72 2h3dA1 SER 248 H 0.07 0.10 -0.16 -0.55 8.46 7.93 2h3dA1 SER 248 HA 0.09 0.10 0.39 -0.75 4.49 4.32 2h3dA1 SER 248 HB2 0.05 0.08 0.04 -0.04 3.95 4.08 2h3dA1 SER 248 HB3 0.05 0.00 0.08 -0.04 3.93 4.02 2h3dA1 THR 249 H 0.09 0.08 -0.19 -0.55 8.28 7.70 2h3dA1 THR 249 HA 0.19 0.15 0.45 -0.75 4.39 4.43 2h3dA1 THR 249 HB 0.24 0.10 0.12 -0.04 4.32 4.73 2h3dA1 THR 249 HG23 0.10 0.00 0.03 -0.04 1.22 1.31 2h3dA1 ILE 250 H 0.14 0.18 -0.41 -0.55 8.25 7.61 2h3dA1 ILE 250 HA 0.15 0.21 0.79 -0.75 4.18 4.58 2h3dA1 ILE 250 HB 0.10 -0.05 0.12 -0.04 1.89 2.02 2h3dA1 ILE 250 HG12 0.10 0.07 -0.06 -0.04 1.49 1.55 2h3dA1 ILE 250 HG13 0.19 0.13 -0.05 -0.04 1.21 1.44 2h3dA1 ILE 250 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 2h3dA1 ILE 250 HD13 0.22 0.03 -0.16 -0.04 0.88 0.92 2h3dA1 THR 251 H 0.14 0.65 0.17 -0.55 8.28 8.68 2h3dA1 THR 251 HA 0.25 0.01 0.27 -0.75 4.39 4.16 2h3dA1 THR 251 HB 0.14 -0.03 0.05 -0.04 4.32 4.43 2h3dA1 THR 251 HG23 -0.05 -0.00 0.05 -0.04 1.22 1.18 2h3dA1 ALA 252 H 0.21 0.33 -0.46 -0.55 8.40 7.94 2h3dA1 ALA 252 HA 0.06 0.00 0.33 -0.75 4.34 3.98 2h3dA1 ALA 252 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 2h3dA1 TRP 253 H 0.53 0.36 -0.50 -0.55 7.97 7.82 2h3dA1 TRP 253 HA -0.01 0.07 0.43 -0.75 4.62 4.36 2h3dA1 TRP 253 HB2 0.05 0.13 -0.04 -0.04 3.23 3.33 2h3dA1 TRP 253 HB3 0.04 -0.07 0.05 -0.04 3.23 3.22 2h3dA1 TRP 253 HD1 0.04 0.02 -0.06 -0.04 7.22 7.18 2h3dA1 TRP 253 HE1 0.02 0.05 0.07 -0.04 10.20 10.30 2h3dA1 TRP 253 HE3 -0.08 -0.04 -0.01 -0.04 7.59 7.42 2h3dA1 TRP 253 HZ2 -0.47 0.01 -0.01 -0.04 7.44 6.93 2h3dA1 TRP 253 HZ3 -0.10 -0.02 -0.06 -0.04 7.13 6.91 2h3dA1 TRP 253 HH2 -0.52 0.01 -0.03 -0.04 7.19 6.61 2h3dA1 GLY 254 H 0.22 0.45 -0.50 -0.55 8.43 8.06 2h3dA1 GLY 254 HA2 0.11 0.03 0.34 -0.51 4.01 3.98 2h3dA1 GLY 254 HA3 0.18 0.15 0.69 -0.51 4.01 4.51 2h3dA1 LYS 255 H -0.01 0.18 0.12 -0.55 8.42 8.15 2h3dA1 LYS 255 HA -0.36 0.05 0.28 -0.75 4.32 3.53 2h3dA1 LYS 255 HB2 -0.30 0.04 0.13 -0.04 1.87 1.70 2h3dA1 LYS 255 HB3 -0.25 0.01 0.08 -0.04 1.79 1.59 2h3dA1 LYS 255 HG2 -0.58 0.01 -0.16 -0.04 1.46 0.68 2h3dA1 LYS 255 HG3 -1.88 -0.03 0.03 -0.04 1.46 -0.47 2h3dA1 LYS 255 HD2 -0.29 0.02 0.01 -0.04 1.69 1.39 2h3dA1 LYS 255 HD3 -0.25 0.02 -0.03 -0.04 1.68 1.39 2h3dA1 LYS 255 HE2 -0.34 -0.03 -0.02 -0.04 2.99 2.57 2h3dA1 LYS 255 HE3 -0.13 0.04 -0.01 -0.04 2.99 2.84 2h3dA1 ASP 256 H -0.18 0.12 -0.22 -0.55 8.40 7.57 2h3dA1 ASP 256 HA -0.25 0.11 0.54 -0.75 4.63 4.27 2h3dA1 ASP 256 HB2 -0.46 0.05 0.01 -0.04 2.71 2.26 2h3dA1 ASP 256 HB3 -0.33 0.03 0.12 -0.04 2.70 2.48 2h3dA1 HIS 257 H -0.04 0.57 -0.53 -0.55 8.41 7.86 2h3dA1 HIS 257 HA -0.04 0.15 0.92 -0.75 4.63 4.91 2h3dA1 HIS 257 HB2 0.20 0.29 -0.06 -0.04 3.26 3.66 2h3dA1 HIS 257 HB3 0.20 -0.12 0.17 -0.04 3.20 3.41 2h3dA1 HIS 257 HD2 0.05 0.14 0.06 -0.04 6.97 7.18 2h3dA1 HIS 257 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2h3dA1 GLU 258 H -0.13 0.31 -0.24 -0.55 8.60 8.00 2h3dA1 GLU 258 HA -0.22 0.12 0.34 -0.75 4.29 3.76 2h3dA1 GLU 258 HB2 0.01 0.09 0.05 -0.04 2.09 2.19 2h3dA1 GLU 258 HB3 -0.30 -0.00 0.03 -0.04 1.99 1.68 2h3dA1 GLU 258 HG2 -1.42 0.02 -0.18 -0.04 2.34 0.72 2h3dA1 GLU 258 HG3 -0.47 -0.00 -0.02 -0.04 2.34 1.81 2h3dA1 LYS 259 H -0.28 0.15 -0.24 -0.55 8.42 7.49 2h3dA1 LYS 259 HA -0.50 0.06 0.34 -0.75 4.32 3.47 2h3dA1 LYS 259 HB2 -0.21 -0.01 0.05 -0.04 1.87 1.67 2h3dA1 LYS 259 HB3 -0.13 0.02 0.03 -0.04 1.79 1.66 2h3dA1 LYS 259 HG2 -0.10 0.03 -0.24 -0.04 1.46 1.11 2h3dA1 LYS 259 HG3 -0.15 -0.00 -0.02 -0.04 1.46 1.24 2h3dA1 LYS 259 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 2h3dA1 LYS 259 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.53 2h3dA1 LYS 259 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2h3dA1 LYS 259 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 2h3dA1 ASP 260 H -0.12 0.09 -0.26 -0.55 8.40 7.57 2h3dA1 ASP 260 HA -0.13 0.05 0.35 -0.75 4.63 4.15 2h3dA1 ASP 260 HB2 0.08 0.18 0.14 -0.04 2.71 3.07 2h3dA1 ASP 260 HB3 0.06 0.01 0.03 -0.04 2.70 2.75 2h3dA1 ALA 261 H -0.59 0.45 -0.23 -0.55 8.40 7.48 2h3dA1 ALA 261 HA -2.14 0.03 0.42 -0.75 4.34 1.89 2h3dA1 ALA 261 HB3 -0.68 0.04 0.15 -0.04 1.41 0.88 2h3dA1 PHE 262 H -0.31 0.52 -0.08 -0.55 8.34 7.93 2h3dA1 PHE 262 HA -0.05 -0.01 0.36 -0.75 4.62 4.17 2h3dA1 PHE 262 HB2 -0.51 0.08 0.14 -0.04 3.15 2.83 2h3dA1 PHE 262 HB3 -0.83 0.02 -0.09 -0.04 3.06 2.12 2h3dA1 PHE 262 HD2 -0.96 -0.03 -0.11 -0.04 7.28 6.14 2h3dA1 PHE 262 HE2 -0.36 -0.04 -0.05 -0.04 7.38 6.89 2h3dA1 PHE 262 HZ -0.05 -0.12 -0.00 -0.04 7.32 7.10 2h3dA1 GLU 263 H -0.09 0.63 -0.11 -0.55 8.60 8.49 2h3dA1 GLU 263 HA 0.07 0.05 0.37 -0.75 4.29 4.03 2h3dA1 GLU 263 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 2h3dA1 GLU 263 HB3 -0.05 0.06 0.13 -0.04 1.99 2.09 2h3dA1 GLU 263 HG2 0.04 0.00 -0.23 -0.04 2.34 2.11 2h3dA1 GLU 263 HG3 0.03 0.01 -0.01 -0.04 2.34 2.32 2h3dA1 HIS 264 H -0.11 0.61 -0.13 -0.55 8.41 8.24 2h3dA1 HIS 264 HA 0.01 0.01 0.40 -0.75 4.63 4.29 2h3dA1 HIS 264 HB2 -0.18 0.04 0.13 -0.04 3.26 3.21 2h3dA1 HIS 264 HB3 -0.29 0.09 0.17 -0.04 3.20 3.12 2h3dA1 HIS 264 HD2 0.20 -0.01 0.01 -0.04 6.97 7.13 2h3dA1 HIS 264 HE1 0.18 -0.02 -0.04 -0.04 7.75 7.82 2h3dA1 ILE 265 H 0.06 0.58 -0.13 -0.55 8.25 8.21 2h3dA1 ILE 265 HA 0.12 -0.00 0.42 -0.75 4.18 3.96 2h3dA1 ILE 265 HB 0.17 0.08 0.10 -0.04 1.89 2.20 2h3dA1 ILE 265 HG12 0.27 -0.07 -0.01 -0.04 1.49 1.64 2h3dA1 ILE 265 HG13 0.15 0.17 0.10 -0.04 1.21 1.59 2h3dA1 ILE 265 HG23 0.23 -0.02 -0.18 -0.04 0.93 0.92 2h3dA1 ILE 265 HD13 0.15 -0.04 -0.11 -0.04 0.88 0.85 2h3dA1 VAL 266 H 0.13 0.58 -0.08 -0.55 8.24 8.32 2h3dA1 VAL 266 HA 0.10 0.11 0.33 -0.75 4.13 3.91 2h3dA1 VAL 266 HB 0.04 0.09 0.00 -0.04 2.12 2.21 2h3dA1 VAL 266 HG13 0.16 0.00 -0.03 -0.04 0.97 1.06 2h3dA1 VAL 266 HG23 0.13 0.05 -0.02 -0.04 0.95 1.07 2h3dA1 THR 267 H -0.02 0.30 -0.50 -0.55 8.28 7.51 2h3dA1 THR 267 HA -0.03 0.09 0.53 -0.75 4.39 4.22 2h3dA1 THR 267 HB -0.11 0.08 0.14 -0.04 4.32 4.40 2h3dA1 THR 267 HG23 -0.05 -0.04 -0.05 -0.04 1.22 1.05 2h3dA1 GLN 268 H -0.20 0.44 -0.09 -0.55 8.47 8.08 2h3dA1 GLN 268 HA -0.30 -0.00 0.47 -0.75 4.36 3.77 2h3dA1 GLN 268 HB2 -0.47 0.10 0.13 -0.04 2.15 1.86 2h3dA1 GLN 268 HB3 -0.73 -0.09 0.05 -0.04 2.02 1.21 2h3dA1 GLN 268 HG2 -0.62 0.26 0.12 -0.04 2.40 2.12 2h3dA1 GLN 268 HG3 -0.42 -0.10 -0.02 -0.04 2.39 1.81 2h3dA1 GLN 268 HE21 -0.11 -0.05 -0.01 -0.04 6.97 6.75 2h3dA1 GLN 268 HE22 -0.30 0.04 -0.04 -0.04 7.69 7.34 2h3dA1 PHE 269 H -0.04 0.38 -0.48 -0.55 8.34 7.65 2h3dA1 PHE 269 HA -0.02 0.06 0.77 -0.75 4.62 4.68 2h3dA1 PHE 269 HB2 -0.03 0.09 0.08 -0.04 3.15 3.25 2h3dA1 PHE 269 HB3 -0.03 0.06 0.07 -0.04 3.06 3.12 2h3dA1 PHE 269 HD2 -0.00 0.11 -0.02 -0.04 7.28 7.33 2h3dA1 PHE 269 HE2 0.02 -0.06 -0.04 -0.04 7.38 7.26 2h3dA1 PHE 269 HZ 0.03 -0.07 -0.04 -0.04 7.32 7.20 2h3dA1 SER 270 H -0.03 0.21 -0.35 -0.55 8.46 7.74 2h3dA1 SER 270 HA 0.01 0.28 0.54 -0.75 4.49 4.57 2h3dA1 SER 270 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.93 2h3dA1 SER 270 HB3 -0.02 0.08 0.18 -0.04 3.93 4.12 2h3dA1 SER 271 H 0.03 0.01 -0.22 -0.55 8.46 7.74 2h3dA1 SER 271 HA 0.01 0.26 0.97 -0.75 4.49 4.97 2h3dA1 SER 271 HB2 0.02 -0.03 0.03 -0.04 3.95 3.92 2h3dA1 SER 271 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 2h3dA1 VAL 272 H 0.06 0.41 -0.25 -0.55 8.24 7.91 2h3dA1 VAL 272 HA 0.00 0.19 0.76 -0.75 4.13 4.34 2h3dA1 VAL 272 HB 0.02 0.05 0.14 -0.04 2.12 2.28 2h3dA1 VAL 272 HG13 0.05 -0.05 -0.19 -0.04 0.97 0.74 2h3dA1 VAL 272 HG23 0.14 -0.01 -0.10 -0.04 0.95 0.94 2h3dA1 PRO 273 HA -0.07 0.27 0.34 -0.51 4.44 4.48 2h3dA1 PRO 273 HB2 -0.07 -0.12 -0.03 -0.04 2.28 2.02 2h3dA1 PRO 273 HB3 -0.08 0.04 -0.03 -0.04 2.02 1.91 2h3dA1 PRO 273 HG2 -0.07 -0.07 0.06 -0.04 2.03 1.90 2h3dA1 PRO 273 HG3 -0.06 0.25 0.05 -0.04 2.03 2.23 2h3dA1 PRO 273 HD2 -0.03 -0.02 0.24 -0.04 3.68 3.82 2h3dA1 PRO 273 HD3 -0.03 0.19 0.30 -0.04 3.65 4.07 2h3dA1 VAL 274 H -0.11 0.56 0.22 -0.55 8.24 8.35 2h3dA1 VAL 274 HA -0.17 0.24 0.78 -0.75 4.13 4.22 2h3dA1 VAL 274 HB -0.02 0.19 -0.16 -0.04 2.12 2.09 2h3dA1 VAL 274 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.84 2h3dA1 VAL 274 HG23 -0.12 -0.04 -0.24 -0.04 0.95 0.51 2h3dA1 SER 275 H -0.17 0.59 0.25 -0.55 8.46 8.59 2h3dA1 SER 275 HA -0.18 0.33 0.88 -0.75 4.49 4.77 2h3dA1 SER 275 HB2 -0.12 0.03 -0.04 -0.04 3.95 3.78 2h3dA1 SER 275 HB3 -0.14 0.03 0.15 -0.04 3.93 3.93 2h3dA1 VAL 276 H -0.20 0.70 0.24 -0.55 8.24 8.43 2h3dA1 VAL 276 HA -0.08 0.01 1.01 -0.75 4.13 4.31 2h3dA1 VAL 276 HB -0.19 0.00 0.03 -0.04 2.12 1.91 2h3dA1 VAL 276 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 2h3dA1 VAL 276 HG23 -0.06 0.04 -0.35 -0.04 0.95 0.54 2h3dA1 VAL 277 H -0.09 0.14 -0.01 -0.55 8.24 7.73 2h3dA1 VAL 277 HA -0.07 0.28 0.53 -0.75 4.13 4.12 2h3dA1 VAL 277 HB -0.21 0.14 0.01 -0.04 2.12 2.01 2h3dA1 VAL 277 HG13 -0.20 -0.07 -0.25 -0.04 0.97 0.41 2h3dA1 VAL 277 HG23 -0.28 -0.05 -0.10 -0.04 0.95 0.48 2h3dA1 SER 278 H 0.03 0.49 0.25 -0.55 8.46 8.68 2h3dA1 SER 278 HA 0.31 0.21 0.90 -0.75 4.49 5.17 2h3dA1 SER 278 HB2 0.16 -0.02 -0.00 -0.04 3.95 4.05 2h3dA1 SER 278 HB3 0.36 -0.05 0.10 -0.04 3.93 4.29 2h3dA1 ASP 279 H 0.07 0.19 -0.07 -0.55 8.40 8.05 2h3dA1 ASP 279 HA -0.00 0.13 0.80 -0.75 4.63 4.81 2h3dA1 ASP 279 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 2h3dA1 ASP 279 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 2h3dA1 SER 280 H 0.03 0.16 -0.33 -0.55 8.46 7.77 2h3dA1 SER 280 HA -0.17 0.06 0.26 -0.75 4.49 3.88 2h3dA1 SER 280 HB2 -0.44 -0.01 -0.04 -0.04 3.95 3.41 2h3dA1 SER 280 HB3 -0.85 0.05 -0.06 -0.04 3.93 3.04 2h3dA1 TYR 281 H -0.08 -0.08 -0.36 -0.55 8.29 7.21 2h3dA1 TYR 281 HA -0.01 0.26 0.94 -0.75 4.56 5.00 2h3dA1 TYR 281 HB2 -0.03 -0.06 0.02 -0.04 3.06 2.95 2h3dA1 TYR 281 HB3 -0.02 0.04 -0.01 -0.04 2.98 2.95 2h3dA1 TYR 281 HD2 -0.04 0.03 -0.04 -0.04 7.15 7.05 2h3dA1 TYR 281 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 2h3dA1 ASP 282 H 0.10 0.09 -0.09 -0.55 8.40 7.95 2h3dA1 ASP 282 HA 0.02 0.18 0.65 -0.75 4.63 4.73 2h3dA1 ASP 282 HB2 0.07 0.19 -0.15 -0.04 2.71 2.78 2h3dA1 ASP 282 HB3 0.06 -0.04 0.13 -0.04 2.70 2.81 2h3dA1 ILE 283 H -0.13 0.25 0.07 -0.55 8.25 7.89 2h3dA1 ILE 283 HA -0.03 0.39 0.41 -0.75 4.18 4.20 2h3dA1 ILE 283 HB -0.17 -0.07 0.07 -0.04 1.89 1.68 2h3dA1 ILE 283 HG12 -0.20 0.03 -0.06 -0.04 1.49 1.22 2h3dA1 ILE 283 HG13 -0.21 0.05 -0.25 -0.04 1.21 0.76 2h3dA1 ILE 283 HG23 -0.98 0.03 0.03 -0.04 0.93 -0.04 2h3dA1 ILE 283 HD13 0.00 0.01 -0.16 -0.04 0.88 0.70 2h3dA1 TYR 284 H -0.32 0.08 -0.20 -0.55 8.29 7.30 2h3dA1 TYR 284 HA 0.07 0.16 0.43 -0.75 4.56 4.47 2h3dA1 TYR 284 HB2 0.04 -0.02 0.03 -0.04 3.06 3.07 2h3dA1 TYR 284 HB3 0.05 0.11 0.02 -0.04 2.98 3.11 2h3dA1 TYR 284 HD2 0.04 0.05 -0.06 -0.04 7.15 7.14 2h3dA1 TYR 284 HE2 0.02 0.06 -0.03 -0.04 6.85 6.85 2h3dA1 ASN 285 H 0.11 0.12 -0.20 -0.55 8.53 8.01 2h3dA1 ASN 285 HA 0.09 0.11 0.51 -0.75 4.76 4.71 2h3dA1 ASN 285 HB2 0.06 0.03 0.08 -0.04 2.88 3.01 2h3dA1 ASN 285 HB3 0.05 0.04 0.13 -0.04 2.79 2.98 2h3dA1 ASN 285 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 2h3dA1 ASN 285 HD22 0.03 0.04 0.04 -0.04 7.74 7.80 2h3dA1 ALA 286 H 0.08 0.49 -0.12 -0.55 8.40 8.30 2h3dA1 ALA 286 HA -0.00 -0.04 0.41 -0.75 4.34 3.95 2h3dA1 ALA 286 HB3 0.19 0.03 0.12 -0.04 1.41 1.70 2h3dA1 CYS 287 H 0.18 0.48 -0.10 -0.55 8.50 8.52 2h3dA1 CYS 287 HA 0.51 0.05 0.44 -0.75 4.58 4.83 2h3dA1 CYS 287 HB2 0.20 0.01 0.14 -0.04 2.97 3.28 2h3dA1 CYS 287 HB3 0.21 0.08 -0.05 -0.04 2.97 3.17 2h3dA1 GLU 288 H 0.16 0.43 -0.13 -0.55 8.60 8.51 2h3dA1 GLU 288 HA 0.13 0.19 0.45 -0.75 4.29 4.31 2h3dA1 GLU 288 HB2 0.12 0.00 0.10 -0.04 2.09 2.27 2h3dA1 GLU 288 HB3 0.10 -0.06 0.16 -0.04 1.99 2.14 2h3dA1 GLU 288 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.10 2h3dA1 GLU 288 HG3 0.06 0.09 -0.01 -0.04 2.34 2.45 2h3dA1 LYS 289 H 0.07 0.46 0.04 -0.55 8.42 8.44 2h3dA1 LYS 289 HA 0.04 0.22 0.69 -0.75 4.32 4.51 2h3dA1 LYS 289 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2h3dA1 LYS 289 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 2h3dA1 LYS 289 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 2h3dA1 LYS 289 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 2h3dA1 LYS 289 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2h3dA1 LYS 289 HD3 0.02 0.09 -0.04 -0.04 1.68 1.70 2h3dA1 LYS 289 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2h3dA1 LYS 289 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2h3dA1 ILE 290 H 0.01 0.33 0.07 -0.55 8.25 8.10 2h3dA1 ILE 290 HA -0.06 0.04 0.65 -0.75 4.18 4.06 2h3dA1 ILE 290 HB -0.28 0.15 0.22 -0.04 1.89 1.94 2h3dA1 ILE 290 HG12 -0.15 -0.00 -0.05 -0.04 1.49 1.24 2h3dA1 ILE 290 HG13 -0.09 0.06 0.02 -0.04 1.21 1.16 2h3dA1 ILE 290 HG23 -0.38 -0.00 -0.11 -0.04 0.93 0.39 2h3dA1 ILE 290 HD13 -0.32 -0.03 -0.08 -0.04 0.88 0.41 2h3dA1 TRP 291 H 0.10 0.67 0.14 -0.55 7.97 8.34 2h3dA1 TRP 291 HA 0.13 0.04 0.35 -0.75 4.62 4.39 2h3dA1 TRP 291 HB2 0.16 0.12 0.14 -0.04 3.23 3.61 2h3dA1 TRP 291 HB3 0.17 0.07 -0.05 -0.04 3.23 3.37 2h3dA1 TRP 291 HD1 0.03 -0.06 -0.21 -0.04 7.22 6.94 2h3dA1 TRP 291 HE1 -0.35 -0.08 -0.09 -0.04 10.20 9.64 2h3dA1 TRP 291 HE3 0.03 0.05 -0.11 -0.04 7.59 7.52 2h3dA1 TRP 291 HZ2 -1.25 -0.04 -0.11 -0.04 7.44 6.00 2h3dA1 TRP 291 HZ3 -0.05 0.08 -0.15 -0.04 7.13 6.97 2h3dA1 TRP 291 HH2 -0.33 0.05 -0.06 -0.04 7.19 6.81 2h3dA1 GLY 292 H 0.29 0.20 -0.37 -0.55 8.43 8.00 2h3dA1 GLY 292 HA2 -0.08 0.08 0.37 -0.51 4.01 3.87 2h3dA1 GLY 292 HA3 0.07 0.17 0.31 -0.51 4.01 4.05 2h3dA1 GLU 293 H 0.09 -0.02 -0.79 -0.55 8.60 7.33 2h3dA1 GLU 293 HA 0.02 0.21 0.92 -0.75 4.29 4.68 2h3dA1 GLU 293 HB2 0.03 0.17 0.29 -0.04 2.09 2.53 2h3dA1 GLU 293 HB3 0.02 -0.09 0.08 -0.04 1.99 1.96 2h3dA1 GLU 293 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 2h3dA1 GLU 293 HG3 0.00 0.17 -0.38 -0.04 2.34 2.09 2h3dA1 ASP 294 H 0.04 0.66 0.34 -0.55 8.40 8.90 2h3dA1 ASP 294 HA 0.06 0.01 0.39 -0.75 4.63 4.34 2h3dA1 ASP 294 HB2 -0.01 0.01 0.23 -0.04 2.71 2.90 2h3dA1 ASP 294 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 2h3dA1 LEU 295 H 0.11 0.65 -0.12 -0.55 8.37 8.47 2h3dA1 LEU 295 HA 0.01 0.17 0.98 -0.75 4.35 4.76 2h3dA1 LEU 295 HB2 0.22 0.07 -0.04 -0.04 1.64 1.86 2h3dA1 LEU 295 HB3 0.07 -0.04 0.10 -0.04 1.64 1.73 2h3dA1 LEU 295 HG -0.02 -0.05 -0.17 -0.04 1.64 1.36 2h3dA1 LEU 295 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.69 2h3dA1 LEU 295 HD23 0.05 0.07 -0.22 -0.04 0.89 0.75 2h3dA1 ARG 296 H 0.16 0.33 -0.35 -0.55 8.46 8.05 2h3dA1 ARG 296 HA 0.28 0.17 0.41 -0.75 4.34 4.45 2h3dA1 ARG 296 HB2 0.03 0.11 -0.24 -0.04 1.90 1.75 2h3dA1 ARG 296 HB3 0.09 -0.04 0.03 -0.04 1.80 1.84 2h3dA1 ARG 296 HG2 0.09 -0.14 -0.11 -0.04 1.67 1.47 2h3dA1 ARG 296 HG3 -0.08 0.02 0.08 -0.04 1.67 1.64 2h3dA1 ARG 296 HD2 -0.21 0.30 0.14 -0.04 3.22 3.41 2h3dA1 ARG 296 HD3 -0.04 -0.13 0.04 -0.04 3.22 3.05 2h3dA1 HIS 297 H 0.32 0.16 -0.31 -0.55 8.41 8.03 2h3dA1 HIS 297 HA 0.02 0.07 0.35 -0.75 4.63 4.31 2h3dA1 HIS 297 HB2 0.01 0.00 0.03 -0.04 3.26 3.27 2h3dA1 HIS 297 HB3 0.02 0.01 0.06 -0.04 3.20 3.25 2h3dA1 HIS 297 HD2 0.02 -0.00 -0.13 -0.04 6.97 6.81 2h3dA1 HIS 297 HE1 0.03 0.21 0.17 -0.04 7.75 8.12 2h3dA1 LEU 298 H -0.46 0.36 -0.33 -0.55 8.37 7.40 2h3dA1 LEU 298 HA -0.12 0.09 0.54 -0.75 4.35 4.11 2h3dA1 LEU 298 HB2 -0.10 0.11 0.06 -0.04 1.64 1.66 2h3dA1 LEU 298 HB3 -0.07 0.02 0.05 -0.04 1.64 1.61 2h3dA1 LEU 298 HG -0.92 -0.07 0.01 -0.04 1.64 0.61 2h3dA1 LEU 298 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.85 2h3dA1 LEU 298 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 2h3dA1 ILE 299 H -0.02 0.36 -0.29 -0.55 8.25 7.75 2h3dA1 ILE 299 HA -0.12 0.19 0.78 -0.75 4.18 4.27 2h3dA1 ILE 299 HB 0.16 0.09 0.18 -0.04 1.89 2.28 2h3dA1 ILE 299 HG12 0.19 0.17 -0.04 -0.04 1.49 1.77 2h3dA1 ILE 299 HG13 0.15 -0.06 -0.04 -0.04 1.21 1.22 2h3dA1 ILE 299 HG23 -0.21 -0.01 -0.10 -0.04 0.93 0.57 2h3dA1 ILE 299 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2h3dA1 VAL 300 H -0.10 0.51 0.16 -0.55 8.24 8.26 2h3dA1 VAL 300 HA -1.77 0.05 0.37 -0.75 4.13 2.03 2h3dA1 VAL 300 HB -0.11 -0.04 0.13 -0.04 2.12 2.07 2h3dA1 VAL 300 HG13 0.22 0.04 0.10 -0.04 0.97 1.28 2h3dA1 VAL 300 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 2h3dA1 SER 301 H -0.19 0.09 -0.83 -0.55 8.46 6.98 2h3dA1 SER 301 HA -0.09 0.07 0.63 -0.75 4.49 4.35 2h3dA1 SER 301 HB2 -0.03 -0.10 0.08 -0.04 3.95 3.86 2h3dA1 SER 301 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 2h3dA1 ARG 302 H -0.23 0.47 -0.22 -0.55 8.46 7.92 2h3dA1 ARG 302 HA -0.04 0.03 0.54 -0.75 4.34 4.12 2h3dA1 ARG 302 HB2 -0.06 0.04 0.16 -0.04 1.90 1.99 2h3dA1 ARG 302 HB3 -0.03 0.23 0.14 -0.04 1.80 2.10 2h3dA1 ARG 302 HG2 -0.05 -0.01 0.14 -0.04 1.67 1.71 2h3dA1 ARG 302 HG3 -0.10 0.08 0.24 -0.04 1.67 1.86 2h3dA1 ARG 302 HD2 -0.08 -0.11 0.08 -0.04 3.22 3.07 2h3dA1 ARG 302 HD3 -0.11 -0.09 0.15 -0.04 3.22 3.13 2h3dA1 SER 303 H -0.00 0.19 0.15 -0.55 8.46 8.25 2h3dA1 SER 303 HA 0.03 0.12 0.52 -0.75 4.49 4.41 2h3dA1 SER 303 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 2h3dA1 SER 303 HB3 -0.00 0.09 0.05 -0.04 3.93 4.03 2h3dA1 THR 304 H 0.02 0.12 0.09 -0.55 8.28 7.97 2h3dA1 THR 304 HA 0.00 0.24 0.14 -0.75 4.39 4.02 2h3dA1 THR 304 HB -0.03 0.06 0.04 -0.04 4.32 4.35 2h3dA1 THR 304 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2h3dA1 GLU 305 H -0.01 -0.03 -0.34 -0.55 8.60 7.67 2h3dA1 GLU 305 HA -0.05 0.14 0.55 -0.75 4.29 4.18 2h3dA1 GLU 305 HB2 -0.02 -0.01 -0.04 -0.04 2.09 1.98 2h3dA1 GLU 305 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 2h3dA1 GLU 305 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2h3dA1 GLU 305 HG3 -0.03 0.03 -0.03 -0.04 2.34 2.26 2h3dA1 ALA 306 H -0.02 0.25 -0.77 -0.55 8.40 7.32 2h3dA1 ALA 306 HA -0.04 0.10 0.40 -0.75 4.34 4.05 2h3dA1 ALA 306 HB3 -0.01 0.03 -0.36 -0.04 1.41 1.03 2h3dA1 PRO 307 HA -0.03 0.19 0.51 -0.51 4.44 4.61 2h3dA1 PRO 307 HB2 -0.11 0.01 -0.36 -0.04 2.28 1.78 2h3dA1 PRO 307 HB3 -0.06 0.22 -0.00 -0.04 2.02 2.14 2h3dA1 PRO 307 HG2 -0.10 -0.13 -0.22 -0.04 2.03 1.54 2h3dA1 PRO 307 HG3 -0.09 0.05 -0.14 -0.04 2.03 1.81 2h3dA1 PRO 307 HD2 -0.07 0.04 -0.26 -0.04 3.68 3.36 2h3dA1 PRO 307 HD3 -0.05 0.26 -0.41 -0.04 3.65 3.41 2h3dA1 LEU 308 H -0.14 0.67 0.34 -0.55 8.37 8.70 2h3dA1 LEU 308 HA -0.24 0.17 0.81 -0.75 4.35 4.33 2h3dA1 LEU 308 HB2 -0.33 0.05 0.13 -0.04 1.64 1.44 2h3dA1 LEU 308 HB3 -0.35 0.05 0.25 -0.04 1.64 1.55 2h3dA1 LEU 308 HG -0.66 -0.08 -0.44 -0.04 1.64 0.42 2h3dA1 LEU 308 HD13 -0.71 0.02 -0.04 -0.04 0.93 0.16 2h3dA1 LEU 308 HD23 -1.37 -0.03 -0.06 -0.04 0.89 -0.61 2h3dA1 ILE 309 H -0.27 0.78 0.27 -0.55 8.25 8.48 2h3dA1 ILE 309 HA -0.23 0.28 0.83 -0.75 4.18 4.30 2h3dA1 ILE 309 HB -0.17 -0.11 -0.05 -0.04 1.89 1.52 2h3dA1 ILE 309 HG12 -0.14 0.05 -0.34 -0.04 1.49 1.01 2h3dA1 ILE 309 HG13 -0.15 0.08 -0.63 -0.04 1.21 0.47 2h3dA1 ILE 309 HG23 -0.14 -0.02 -0.37 -0.04 0.93 0.35 2h3dA1 ILE 309 HD13 -0.11 -0.02 -0.28 -0.04 0.88 0.44 2h3dA1 ILE 310 H -0.31 0.62 0.22 -0.55 8.25 8.23 2h3dA1 ILE 310 HA -0.32 0.06 0.59 -0.75 4.18 3.76 2h3dA1 ILE 310 HB -0.23 0.09 0.16 -0.04 1.89 1.87 2h3dA1 ILE 310 HG12 -0.99 -0.04 -0.03 -0.04 1.49 0.39 2h3dA1 ILE 310 HG13 -0.60 0.13 -0.02 -0.04 1.21 0.68 2h3dA1 ILE 310 HG23 -0.04 -0.04 -0.12 -0.04 0.93 0.69 2h3dA1 ILE 310 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.54 2h3dA1 ARG 311 H -0.10 0.40 0.17 -0.55 8.46 8.37 2h3dA1 ARG 311 HA -0.09 0.47 1.22 -0.75 4.34 5.19 2h3dA1 ARG 311 HB2 -0.10 0.09 -0.25 -0.04 1.90 1.60 2h3dA1 ARG 311 HB3 -0.09 -0.18 -0.18 -0.04 1.80 1.30 2h3dA1 ARG 311 HG2 -0.04 -0.04 -0.26 -0.04 1.67 1.30 2h3dA1 ARG 311 HG3 -0.01 0.18 -0.03 -0.04 1.67 1.76 2h3dA1 ARG 311 HD2 -0.04 0.05 -0.13 -0.04 3.22 3.06 2h3dA1 ARG 311 HD3 -0.12 -0.06 -0.12 -0.04 3.22 2.87 2h3dA1 PRO 312 HA -0.02 -0.08 0.56 -0.51 4.44 4.40 2h3dA1 PRO 312 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.22 2h3dA1 PRO 312 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 2h3dA1 PRO 312 HG2 -0.03 -0.05 0.05 -0.04 2.03 1.96 2h3dA1 PRO 312 HG3 -0.05 0.09 -0.05 -0.04 2.03 1.98 2h3dA1 PRO 312 HD2 -0.08 0.53 0.27 -0.04 3.68 4.36 2h3dA1 PRO 312 HD3 -0.07 0.12 -0.08 -0.04 3.65 3.58 2h3dA1 ASP 313 H 0.01 0.05 0.14 -0.55 8.40 8.05 2h3dA1 ASP 313 HA 0.04 0.12 0.57 -0.75 4.63 4.61 2h3dA1 ASP 313 HB2 0.02 0.12 -0.36 -0.04 2.71 2.46 2h3dA1 ASP 313 HB3 0.13 -0.07 -0.05 -0.04 2.70 2.67 2h3dA1 SER 314 H 0.01 0.23 0.14 -0.55 8.46 8.28 2h3dA1 SER 314 HA 0.02 0.13 0.49 -0.75 4.49 4.37 2h3dA1 SER 314 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 2h3dA1 SER 314 HB3 0.00 0.18 -0.07 -0.04 3.93 4.00 2h3dA1 GLY 315 H 0.02 0.12 0.10 -0.55 8.43 8.13 2h3dA1 GLY 315 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 2h3dA1 GLY 315 HA3 0.05 0.15 0.62 -0.51 4.01 4.32 2h3dA1 ASN 316 H 0.06 0.12 0.11 -0.55 8.53 8.27 2h3dA1 ASN 316 HA 0.04 0.15 0.51 -0.75 4.76 4.70 2h3dA1 ASN 316 HB2 0.04 0.07 0.13 -0.04 2.88 3.08 2h3dA1 ASN 316 HB3 0.05 -0.05 0.17 -0.04 2.79 2.92 2h3dA1 ASN 316 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 2h3dA1 ASN 316 HD22 0.03 0.04 0.05 -0.04 7.74 7.81 2h3dA1 PRO 317 HA 0.05 0.07 0.29 -0.51 4.44 4.34 2h3dA1 PRO 317 HB2 0.04 -0.05 0.11 -0.04 2.28 2.33 2h3dA1 PRO 317 HB3 0.06 0.12 0.01 -0.04 2.02 2.17 2h3dA1 PRO 317 HG2 0.03 0.11 0.13 -0.04 2.03 2.26 2h3dA1 PRO 317 HG3 0.04 0.08 -0.01 -0.04 2.03 2.10 2h3dA1 PRO 317 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2h3dA1 PRO 317 HD3 0.03 0.23 0.30 -0.04 3.65 4.18 2h3dA1 LEU 318 H 0.04 0.10 -0.09 -0.55 8.37 7.88 2h3dA1 LEU 318 HA 0.05 0.17 0.49 -0.75 4.35 4.30 2h3dA1 LEU 318 HB2 0.03 0.05 0.00 -0.04 1.64 1.68 2h3dA1 LEU 318 HB3 0.03 -0.10 0.08 -0.04 1.64 1.61 2h3dA1 LEU 318 HG 0.04 -0.02 -0.30 -0.04 1.64 1.32 2h3dA1 LEU 318 HD13 0.05 0.01 0.09 -0.04 0.93 1.04 2h3dA1 LEU 318 HD23 0.04 0.03 -0.03 -0.04 0.89 0.88 2h3dA1 ASP 319 H 0.04 0.03 -0.13 -0.55 8.40 7.80 2h3dA1 ASP 319 HA 0.04 0.11 0.34 -0.75 4.63 4.36 2h3dA1 ASP 319 HB2 0.06 -0.04 0.08 -0.04 2.71 2.77 2h3dA1 ASP 319 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 2h3dA1 THR 320 H 0.07 0.62 -0.32 -0.55 8.28 8.10 2h3dA1 THR 320 HA 0.23 -0.03 0.39 -0.75 4.39 4.22 2h3dA1 THR 320 HB 0.05 0.11 0.01 -0.04 4.32 4.45 2h3dA1 THR 320 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 2h3dA1 VAL 321 H 0.03 0.53 -0.08 -0.55 8.24 8.17 2h3dA1 VAL 321 HA -0.05 -0.03 0.34 -0.75 4.13 3.63 2h3dA1 VAL 321 HB 0.00 0.10 0.19 -0.04 2.12 2.37 2h3dA1 VAL 321 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 2h3dA1 VAL 321 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 2h3dA1 LEU 322 H 0.00 0.57 -0.17 -0.55 8.37 8.23 2h3dA1 LEU 322 HA -0.14 0.09 0.38 -0.75 4.35 3.92 2h3dA1 LEU 322 HB2 0.03 0.01 0.08 -0.04 1.64 1.73 2h3dA1 LEU 322 HB3 0.07 -0.00 -0.01 -0.04 1.64 1.66 2h3dA1 LEU 322 HG 0.04 0.11 0.02 -0.04 1.64 1.77 2h3dA1 LEU 322 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 2h3dA1 LEU 322 HD23 0.10 0.01 -0.06 -0.04 0.89 0.91 2h3dA1 LYS 323 H 0.03 0.50 -0.12 -0.55 8.42 8.28 2h3dA1 LYS 323 HA -0.00 0.06 0.48 -0.75 4.32 4.10 2h3dA1 LYS 323 HB2 -0.08 0.02 0.12 -0.04 1.87 1.89 2h3dA1 LYS 323 HB3 0.11 0.05 0.14 -0.04 1.79 2.04 2h3dA1 LYS 323 HG2 -0.29 -0.05 -0.15 -0.04 1.46 0.93 2h3dA1 LYS 323 HG3 -0.17 0.02 0.06 -0.04 1.46 1.32 2h3dA1 LYS 323 HD2 -0.36 0.03 -0.00 -0.04 1.69 1.32 2h3dA1 LYS 323 HD3 -1.20 -0.05 -0.02 -0.04 1.68 0.37 2h3dA1 LYS 323 HE2 -1.21 -0.09 -0.03 -0.04 2.99 1.62 2h3dA1 LYS 323 HE3 -0.35 0.05 -0.02 -0.04 2.99 2.64 2h3dA1 VAL 324 H 0.08 0.64 -0.13 -0.55 8.24 8.28 2h3dA1 VAL 324 HA 0.13 -0.06 0.42 -0.75 4.13 3.87 2h3dA1 VAL 324 HB -0.05 0.19 0.15 -0.04 2.12 2.37 2h3dA1 VAL 324 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 2h3dA1 VAL 324 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.90 2h3dA1 LEU 325 H -0.24 0.64 -0.10 -0.55 8.37 8.12 2h3dA1 LEU 325 HA -0.44 0.01 0.31 -0.75 4.35 3.48 2h3dA1 LEU 325 HB2 -0.87 0.09 0.10 -0.04 1.64 0.91 2h3dA1 LEU 325 HB3 -2.41 0.00 -0.06 -0.04 1.64 -0.87 2h3dA1 LEU 325 HG -0.45 0.05 0.01 -0.04 1.64 1.21 2h3dA1 LEU 325 HD13 -0.71 -0.01 -0.14 -0.04 0.93 0.02 2h3dA1 LEU 325 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.17 2h3dA1 ASP 326 H -0.08 0.45 -0.31 -0.55 8.40 7.92 2h3dA1 ASP 326 HA 0.29 0.06 0.40 -0.75 4.63 4.63 2h3dA1 ASP 326 HB2 0.14 0.06 0.11 -0.04 2.71 2.98 2h3dA1 ASP 326 HB3 0.05 0.02 0.18 -0.04 2.70 2.91 2h3dA1 ILE 327 H 0.05 0.51 -0.20 -0.55 8.25 8.06 2h3dA1 ILE 327 HA 0.09 0.01 0.40 -0.75 4.18 3.93 2h3dA1 ILE 327 HB 0.12 0.11 0.19 -0.04 1.89 2.27 2h3dA1 ILE 327 HG12 0.08 -0.05 0.03 -0.04 1.49 1.51 2h3dA1 ILE 327 HG13 0.07 0.22 0.11 -0.04 1.21 1.57 2h3dA1 ILE 327 HG23 0.14 -0.02 -0.24 -0.04 0.93 0.77 2h3dA1 ILE 327 HD13 0.22 -0.04 0.01 -0.04 0.88 1.03 2h3dA1 LEU 328 H 0.07 0.63 -0.01 -0.55 8.37 8.51 2h3dA1 LEU 328 HA 0.34 0.02 0.36 -0.75 4.35 4.32 2h3dA1 LEU 328 HB2 -0.00 0.07 0.03 -0.04 1.64 1.70 2h3dA1 LEU 328 HB3 0.12 0.02 -0.03 -0.04 1.64 1.71 2h3dA1 LEU 328 HG 0.03 0.15 -0.00 -0.04 1.64 1.78 2h3dA1 LEU 328 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.61 2h3dA1 LEU 328 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.94 2h3dA1 GLY 329 H 0.16 0.55 -0.32 -0.55 8.43 8.28 2h3dA1 GLY 329 HA2 0.30 0.06 0.35 -0.51 4.01 4.21 2h3dA1 GLY 329 HA3 0.42 0.04 0.28 -0.51 4.01 4.23 2h3dA1 LYS 330 H 0.15 0.32 -0.43 -0.55 8.42 7.91 2h3dA1 LYS 330 HA 0.09 0.08 0.66 -0.75 4.32 4.39 2h3dA1 LYS 330 HB2 0.08 0.12 0.18 -0.04 1.87 2.21 2h3dA1 LYS 330 HB3 0.05 -0.10 0.08 -0.04 1.79 1.77 2h3dA1 LYS 330 HG2 0.07 -0.06 0.04 -0.04 1.46 1.46 2h3dA1 LYS 330 HG3 0.11 0.10 0.00 -0.04 1.46 1.63 2h3dA1 LYS 330 HD2 0.07 0.01 -0.07 -0.04 1.69 1.67 2h3dA1 LYS 330 HD3 0.05 -0.07 0.00 -0.04 1.68 1.62 2h3dA1 LYS 330 HE2 0.05 -0.09 -0.03 -0.04 2.99 2.88 2h3dA1 LYS 330 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 2h3dA1 LYS 331 H 0.11 0.26 -0.19 -0.55 8.42 8.04 2h3dA1 LYS 331 HA -0.10 0.13 0.97 -0.75 4.32 4.57 2h3dA1 LYS 331 HB2 -0.22 -0.01 0.08 -0.04 1.87 1.69 2h3dA1 LYS 331 HB3 -0.35 0.08 0.22 -0.04 1.79 1.70 2h3dA1 LYS 331 HG2 0.05 0.21 -0.01 -0.04 1.46 1.67 2h3dA1 LYS 331 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 2h3dA1 LYS 331 HD2 -0.02 0.13 -0.24 -0.04 1.69 1.52 2h3dA1 LYS 331 HD3 0.02 -0.14 -0.07 -0.04 1.68 1.45 2h3dA1 LYS 331 HE2 -0.02 0.08 -0.04 -0.04 2.99 2.97 2h3dA1 LYS 331 HE3 -0.10 0.16 0.11 -0.04 2.99 3.12 2h3dA1 PHE 332 H 0.20 0.42 0.02 -0.55 8.34 8.43 2h3dA1 PHE 332 HA 0.11 0.15 0.95 -0.75 4.62 5.07 2h3dA1 PHE 332 HB2 0.09 0.07 0.01 -0.04 3.15 3.27 2h3dA1 PHE 332 HB3 0.12 0.02 0.07 -0.04 3.06 3.23 2h3dA1 PHE 332 HD2 0.15 0.03 0.04 -0.04 7.28 7.46 2h3dA1 PHE 332 HE2 0.10 -0.08 -0.06 -0.04 7.38 7.31 2h3dA1 PHE 332 HZ 0.14 0.07 -0.19 -0.04 7.32 7.29 2h3dA1 PRO 333 HA 0.11 0.03 0.52 -0.51 4.44 4.58 2h3dA1 PRO 333 HB2 0.08 0.01 0.00 -0.04 2.28 2.33 2h3dA1 PRO 333 HB3 0.11 -0.01 0.11 -0.04 2.02 2.18 2h3dA1 PRO 333 HG2 0.13 0.01 0.18 -0.04 2.03 2.31 2h3dA1 PRO 333 HG3 0.22 0.01 0.11 -0.04 2.03 2.33 2h3dA1 PRO 333 HD2 0.50 0.08 0.25 -0.04 3.68 4.47 2h3dA1 PRO 333 HD3 0.24 0.12 0.19 -0.04 3.65 4.16 2h3dA1 VAL 334 H 0.08 0.15 0.26 -0.55 8.24 8.18 2h3dA1 VAL 334 HA 0.08 0.29 1.00 -0.75 4.13 4.76 2h3dA1 VAL 334 HB 0.07 -0.04 0.15 -0.04 2.12 2.26 2h3dA1 VAL 334 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 2h3dA1 VAL 334 HG23 0.24 0.06 -0.08 -0.04 0.95 1.13 2h3dA1 THR 335 H 0.03 0.68 0.31 -0.55 8.28 8.74 2h3dA1 THR 335 HA -0.00 0.19 1.00 -0.75 4.39 4.83 2h3dA1 THR 335 HB -0.00 -0.05 0.08 -0.04 4.32 4.31 2h3dA1 THR 335 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 2h3dA1 GLU 336 H -0.02 0.20 0.15 -0.55 8.60 8.38 2h3dA1 GLU 336 HA -0.04 0.28 0.79 -0.75 4.29 4.57 2h3dA1 GLU 336 HB2 -0.07 -0.00 -0.10 -0.04 2.09 1.88 2h3dA1 GLU 336 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.97 2h3dA1 GLU 336 HG2 -0.05 0.07 -0.18 -0.04 2.34 2.14 2h3dA1 GLU 336 HG3 -0.10 0.05 -0.41 -0.04 2.34 1.83 2h3dA1 ASN 337 H 0.03 0.62 0.21 -0.55 8.53 8.85 2h3dA1 ASN 337 HA 0.02 0.13 0.56 -0.75 4.76 4.71 2h3dA1 ASN 337 HB2 0.04 -0.08 0.24 -0.04 2.88 3.04 2h3dA1 ASN 337 HB3 0.04 0.08 0.13 -0.04 2.79 3.00 2h3dA1 ASN 337 HD21 0.12 0.39 0.22 -0.04 7.03 7.72 2h3dA1 ASN 337 HD22 0.06 -0.06 0.11 -0.04 7.74 7.80 2h3dA1 SER 338 H 0.02 0.18 0.18 -0.55 8.46 8.30 2h3dA1 SER 338 HA 0.01 0.12 0.39 -0.75 4.49 4.26 2h3dA1 SER 338 HB2 0.01 0.01 0.12 -0.04 3.95 4.06 2h3dA1 SER 338 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 2h3dA1 LYS 339 H 0.08 0.03 -0.42 -0.55 8.42 7.55 2h3dA1 LYS 339 HA 0.07 0.17 0.72 -0.75 4.32 4.53 2h3dA1 LYS 339 HB2 0.22 0.09 -0.12 -0.04 1.87 2.01 2h3dA1 LYS 339 HB3 0.24 0.11 0.07 -0.04 1.79 2.16 2h3dA1 LYS 339 HG2 0.05 -0.06 -0.36 -0.04 1.46 1.05 2h3dA1 LYS 339 HG3 0.04 0.02 -0.43 -0.04 1.46 1.04 2h3dA1 LYS 339 HD2 0.05 0.05 -0.01 -0.04 1.69 1.74 2h3dA1 LYS 339 HD3 0.04 0.04 -0.19 -0.04 1.68 1.53 2h3dA1 LYS 339 HE2 0.02 -0.01 -0.13 -0.04 2.99 2.82 2h3dA1 LYS 339 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2h3dA1 GLY 340 H 0.03 0.42 -0.30 -0.55 8.43 8.04 2h3dA1 GLY 340 HA2 -0.08 0.03 0.22 -0.51 4.01 3.67 2h3dA1 GLY 340 HA3 -0.14 0.11 0.57 -0.51 4.01 4.04 2h3dA1 TYR 341 H 0.15 -0.03 -0.03 -0.55 8.29 7.83 2h3dA1 TYR 341 HA -0.10 0.30 0.96 -0.75 4.56 4.96 2h3dA1 TYR 341 HB2 0.01 0.05 0.07 -0.04 3.06 3.14 2h3dA1 TYR 341 HB3 0.01 -0.03 -0.21 -0.04 2.98 2.70 2h3dA1 TYR 341 HD2 0.01 -0.13 -0.39 -0.04 7.15 6.60 2h3dA1 TYR 341 HE2 0.02 0.11 0.01 -0.04 6.85 6.95 2h3dA1 LYS 342 H -0.21 0.75 0.37 -0.55 8.42 8.78 2h3dA1 LYS 342 HA -0.13 0.20 0.65 -0.75 4.32 4.29 2h3dA1 LYS 342 HB2 -1.13 0.02 0.23 -0.04 1.87 0.95 2h3dA1 LYS 342 HB3 -0.61 -0.03 0.04 -0.04 1.79 1.15 2h3dA1 LYS 342 HG2 -0.32 -0.03 0.00 -0.04 1.46 1.07 2h3dA1 LYS 342 HG3 -0.49 0.10 0.15 -0.04 1.46 1.19 2h3dA1 LYS 342 HD2 -0.63 -0.02 -0.01 -0.04 1.69 0.99 2h3dA1 LYS 342 HD3 -0.39 -0.05 0.00 -0.04 1.68 1.20 2h3dA1 LYS 342 HE2 -2.88 -0.07 -0.05 -0.04 2.99 -0.04 2h3dA1 LYS 342 HE3 -0.72 -0.08 -0.02 -0.04 2.99 2.14 2h3dA1 LEU 343 H 0.02 0.68 0.39 -0.55 8.37 8.92 2h3dA1 LEU 343 HA 0.18 0.03 0.91 -0.75 4.35 4.71 2h3dA1 LEU 343 HB2 0.06 -0.03 -0.14 -0.04 1.64 1.49 2h3dA1 LEU 343 HB3 0.03 -0.08 0.04 -0.04 1.64 1.59 2h3dA1 LEU 343 HG 0.01 0.41 -0.17 -0.04 1.64 1.85 2h3dA1 LEU 343 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.88 2h3dA1 LEU 343 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.75 2h3dA1 LEU 344 H 0.13 0.06 0.12 -0.55 8.37 8.14 2h3dA1 LEU 344 HA 0.09 0.11 0.48 -0.75 4.35 4.27 2h3dA1 LEU 344 HB2 -0.06 0.10 0.11 -0.04 1.64 1.75 2h3dA1 LEU 344 HB3 -0.11 0.08 0.10 -0.04 1.64 1.66 2h3dA1 LEU 344 HG 0.11 -0.11 0.01 -0.04 1.64 1.61 2h3dA1 LEU 344 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.63 2h3dA1 LEU 344 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 2h3dA1 PRO 345 HA -0.21 0.06 0.48 -0.51 4.44 4.26 2h3dA1 PRO 345 HB2 -1.41 -0.09 0.05 -0.04 2.28 0.79 2h3dA1 PRO 345 HB3 -0.29 0.06 0.16 -0.04 2.02 1.91 2h3dA1 PRO 345 HG2 -0.70 -0.07 0.02 -0.04 2.03 1.25 2h3dA1 PRO 345 HG3 -0.15 0.02 0.08 -0.04 2.03 1.94 2h3dA1 PRO 345 HD2 -0.11 -0.02 0.18 -0.04 3.68 3.69 2h3dA1 PRO 345 HD3 -0.01 0.72 0.24 -0.04 3.65 4.56 2h3dA1 PRO 346 HA -0.14 0.14 0.39 -0.51 4.44 4.32 2h3dA1 PRO 346 HB2 -0.06 -0.03 0.01 -0.04 2.28 2.16 2h3dA1 PRO 346 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 2h3dA1 PRO 346 HG2 -0.09 0.05 0.04 -0.04 2.03 1.99 2h3dA1 PRO 346 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 2h3dA1 PRO 346 HD2 -0.26 0.09 0.23 -0.04 3.68 3.69 2h3dA1 PRO 346 HD3 -0.12 0.12 0.18 -0.04 3.65 3.79 2h3dA1 TYR 347 H -0.73 0.07 -0.38 -0.55 8.29 6.69 2h3dA1 TYR 347 HA -0.09 0.19 0.43 -0.75 4.56 4.34 2h3dA1 TYR 347 HB2 -0.10 0.02 0.05 -0.04 3.06 2.99 2h3dA1 TYR 347 HB3 -0.06 0.13 -0.25 -0.04 2.98 2.76 2h3dA1 TYR 347 HD2 -0.12 0.00 -0.28 -0.04 7.15 6.71 2h3dA1 TYR 347 HE2 -0.09 -0.03 -0.02 -0.04 6.85 6.67 2h3dA1 LEU 348 H -0.29 0.52 -0.48 -0.55 8.37 7.57 2h3dA1 LEU 348 HA -0.20 0.21 1.03 -0.75 4.35 4.63 2h3dA1 LEU 348 HB2 -0.24 -0.04 -0.22 -0.04 1.64 1.10 2h3dA1 LEU 348 HB3 -0.35 0.03 0.03 -0.04 1.64 1.31 2h3dA1 LEU 348 HG -0.30 0.00 -0.24 -0.04 1.64 1.05 2h3dA1 LEU 348 HD13 -0.42 0.01 0.05 -0.04 0.93 0.53 2h3dA1 LEU 348 HD23 -0.81 -0.02 -0.08 -0.04 0.89 -0.07 2h3dA1 ARG 349 H -0.22 0.60 0.35 -0.55 8.46 8.64 2h3dA1 ARG 349 HA -0.16 0.21 0.84 -0.75 4.34 4.48 2h3dA1 ARG 349 HB2 -0.15 -0.06 -0.12 -0.04 1.90 1.53 2h3dA1 ARG 349 HB3 -0.13 -0.01 0.08 -0.04 1.80 1.69 2h3dA1 ARG 349 HG2 -0.13 0.05 -0.65 -0.04 1.67 0.90 2h3dA1 ARG 349 HG3 -0.10 -0.05 -0.17 -0.04 1.67 1.30 2h3dA1 ARG 349 HD2 -0.08 0.03 -0.00 -0.04 3.22 3.12 2h3dA1 ARG 349 HD3 -0.10 0.01 0.17 -0.04 3.22 3.26 2h3dA1 VAL 350 H -0.17 0.64 0.38 -0.55 8.24 8.54 2h3dA1 VAL 350 HA -0.19 0.19 1.04 -0.75 4.13 4.42 2h3dA1 VAL 350 HB -0.20 0.08 0.03 -0.04 2.12 1.99 2h3dA1 VAL 350 HG13 -0.17 -0.03 -0.19 -0.04 0.97 0.54 2h3dA1 VAL 350 HG23 -0.19 -0.02 -0.21 -0.04 0.95 0.49 2h3dA1 ILE 351 H -0.15 0.64 0.25 -0.55 8.25 8.43 2h3dA1 ILE 351 HA -0.24 0.37 0.98 -0.75 4.18 4.53 2h3dA1 ILE 351 HB -0.11 0.06 -0.23 -0.04 1.89 1.56 2h3dA1 ILE 351 HG12 -0.02 -0.13 -0.57 -0.04 1.49 0.73 2h3dA1 ILE 351 HG13 -0.13 0.09 -0.46 -0.04 1.21 0.68 2h3dA1 ILE 351 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2h3dA1 ILE 351 HD13 0.00 -0.02 -0.28 -0.04 0.88 0.55 2h3dA1 GLN 352 H -0.33 0.64 0.25 -0.55 8.47 8.48 2h3dA1 GLN 352 HA -0.04 0.11 0.86 -0.75 4.36 4.54 2h3dA1 GLN 352 HB2 -0.10 0.03 0.04 -0.04 2.15 2.08 2h3dA1 GLN 352 HB3 -0.15 0.09 0.20 -0.04 2.02 2.12 2h3dA1 GLN 352 HG2 0.15 0.00 -0.04 -0.04 2.40 2.47 2h3dA1 GLN 352 HG3 0.15 -0.04 -0.16 -0.04 2.39 2.30 2h3dA1 GLN 352 HE21 0.02 -0.10 -0.10 -0.04 6.97 6.74 2h3dA1 GLN 352 HE22 0.02 0.10 0.00 -0.04 7.69 7.77 2h3dA1 GLY 353 H 0.06 0.35 0.09 -0.55 8.43 8.39 2h3dA1 GLY 353 HA2 0.12 0.22 0.90 -0.51 4.01 4.74 2h3dA1 GLY 353 HA3 0.35 0.00 0.26 -0.51 4.01 4.11 2h3dA1 ASP 354 H 0.08 0.24 -0.11 -0.55 8.40 8.07 2h3dA1 ASP 354 HA 0.09 0.11 0.89 -0.75 4.63 4.97 2h3dA1 ASP 354 HB2 0.06 0.07 -0.09 -0.04 2.71 2.71 2h3dA1 ASP 354 HB3 0.05 -0.04 -0.15 -0.04 2.70 2.52 2h3dA1 GLY 355 H 0.05 0.11 0.10 -0.55 8.43 8.15 2h3dA1 GLY 355 HA2 0.03 -0.01 0.29 -0.51 4.01 3.82 2h3dA1 GLY 355 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 2h3dA1 VAL 356 H 0.04 0.07 -0.31 -0.55 8.24 7.48 2h3dA1 VAL 356 HA -0.01 0.17 0.95 -0.75 4.13 4.48 2h3dA1 VAL 356 HB 0.01 0.09 0.06 -0.04 2.12 2.24 2h3dA1 VAL 356 HG13 -0.13 -0.01 -0.23 -0.04 0.97 0.56 2h3dA1 VAL 356 HG23 0.16 0.05 -0.16 -0.04 0.95 0.96 2h3dA1 ASP 357 H -0.04 0.22 0.21 -0.55 8.40 8.24 2h3dA1 ASP 357 HA -0.02 0.21 0.52 -0.75 4.63 4.59 2h3dA1 ASP 357 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 2h3dA1 ASP 357 HB3 0.01 0.04 -0.11 -0.04 2.70 2.61 2h3dA1 ILE 358 H 0.01 0.27 0.10 -0.55 8.25 8.07 2h3dA1 ILE 358 HA -0.05 0.10 0.29 -0.75 4.18 3.77 2h3dA1 ILE 358 HB 0.05 0.10 0.11 -0.04 1.89 2.11 2h3dA1 ILE 358 HG12 -0.04 -0.00 -0.12 -0.04 1.49 1.29 2h3dA1 ILE 358 HG13 -0.02 -0.00 0.02 -0.04 1.21 1.17 2h3dA1 ILE 358 HG23 0.07 0.01 0.01 -0.04 0.93 0.97 2h3dA1 ILE 358 HD13 -0.02 0.05 -0.05 -0.04 0.88 0.82 2h3dA1 ASN 359 H -0.01 0.00 -0.32 -0.55 8.53 7.65 2h3dA1 ASN 359 HA -0.03 0.21 0.54 -0.75 4.76 4.72 2h3dA1 ASN 359 HB2 -0.00 -0.10 0.10 -0.04 2.88 2.83 2h3dA1 ASN 359 HB3 -0.01 0.05 -0.00 -0.04 2.79 2.79 2h3dA1 ASN 359 HD21 0.03 0.08 0.01 -0.04 7.03 7.10 2h3dA1 ASN 359 HD22 0.02 -0.04 0.02 -0.04 7.74 7.69 2h3dA1 THR 360 H -0.03 0.04 0.01 -0.55 8.28 7.75 2h3dA1 THR 360 HA -0.03 0.08 0.50 -0.75 4.39 4.18 2h3dA1 THR 360 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2h3dA1 THR 360 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 2h3dA1 LEU 361 H -0.11 0.61 -0.18 -0.55 8.37 8.14 2h3dA1 LEU 361 HA -0.36 0.03 0.35 -0.75 4.35 3.61 2h3dA1 LEU 361 HB2 -0.27 -0.06 -0.05 -0.04 1.64 1.22 2h3dA1 LEU 361 HB3 -0.18 0.11 0.04 -0.04 1.64 1.57 2h3dA1 LEU 361 HG -0.31 0.03 -0.24 -0.04 1.64 1.08 2h3dA1 LEU 361 HD13 -1.01 -0.01 -0.04 -0.04 0.93 -0.16 2h3dA1 LEU 361 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 2h3dA1 GLN 362 H -0.12 0.33 -0.27 -0.55 8.47 7.86 2h3dA1 GLN 362 HA -0.22 0.05 0.39 -0.75 4.36 3.83 2h3dA1 GLN 362 HB2 -0.07 0.04 0.16 -0.04 2.15 2.24 2h3dA1 GLN 362 HB3 -0.07 0.20 0.22 -0.04 2.02 2.34 2h3dA1 GLN 362 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 2h3dA1 GLN 362 HG3 -0.04 -0.02 -0.31 -0.04 2.39 1.98 2h3dA1 GLN 362 HE21 0.24 0.04 0.02 -0.04 6.97 7.22 2h3dA1 GLN 362 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2h3dA1 GLU 363 H -0.08 0.25 -0.22 -0.55 8.60 8.00 2h3dA1 GLU 363 HA -0.04 0.05 0.42 -0.75 4.29 3.97 2h3dA1 GLU 363 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 2h3dA1 GLU 363 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 2h3dA1 GLU 363 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2h3dA1 GLU 363 HG3 -0.03 0.33 0.15 -0.04 2.34 2.75 2h3dA1 ILE 364 H -0.08 0.61 -0.11 -0.55 8.25 8.12 2h3dA1 ILE 364 HA 0.02 -0.06 0.42 -0.75 4.18 3.80 2h3dA1 ILE 364 HB -0.04 0.11 0.14 -0.04 1.89 2.07 2h3dA1 ILE 364 HG12 0.06 -0.16 -0.13 -0.04 1.49 1.23 2h3dA1 ILE 364 HG13 -0.00 0.17 0.05 -0.04 1.21 1.39 2h3dA1 ILE 364 HG23 0.25 0.01 -0.17 -0.04 0.93 0.98 2h3dA1 ILE 364 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.80 2h3dA1 VAL 365 H -0.19 0.49 0.00 -0.55 8.24 7.99 2h3dA1 VAL 365 HA 0.00 0.07 0.35 -0.75 4.13 3.80 2h3dA1 VAL 365 HB -0.33 -0.01 0.04 -0.04 2.12 1.79 2h3dA1 VAL 365 HG13 -0.07 0.01 0.02 -0.04 0.97 0.88 2h3dA1 VAL 365 HG23 -0.90 0.04 0.01 -0.04 0.95 0.07 2h3dA1 GLU 366 H -0.28 0.38 -0.27 -0.55 8.60 7.88 2h3dA1 GLU 366 HA 0.17 0.03 0.44 -0.75 4.29 4.17 2h3dA1 GLU 366 HB2 -0.04 0.00 0.12 -0.04 2.09 2.14 2h3dA1 GLU 366 HB3 -0.03 0.04 0.16 -0.04 1.99 2.11 2h3dA1 GLU 366 HG2 0.08 -0.07 -0.02 -0.04 2.34 2.29 2h3dA1 GLU 366 HG3 0.08 -0.03 -0.19 -0.04 2.34 2.16 2h3dA1 GLY 367 H 0.00 0.51 -0.20 -0.55 8.43 8.20 2h3dA1 GLY 367 HA2 0.08 -0.05 0.27 -0.51 4.01 3.80 2h3dA1 GLY 367 HA3 0.06 -0.03 0.26 -0.51 4.01 3.79 2h3dA1 LYS 369 HA 0.31 -0.04 0.34 -0.75 4.32 4.18 2h3dA1 LYS 369 HB2 0.28 -0.01 0.14 -0.04 1.87 2.23 2h3dA1 LYS 369 HB3 0.27 0.08 0.17 -0.04 1.79 2.27 2h3dA1 LYS 369 HG2 0.25 -0.01 -0.33 -0.04 1.46 1.32 2h3dA1 LYS 369 HG3 0.25 -0.01 -0.02 -0.04 1.46 1.64 2h3dA1 LYS 369 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 2h3dA1 LYS 369 HD3 0.19 -0.01 -0.01 -0.04 1.68 1.80 2h3dA1 LYS 369 HE2 0.12 -0.01 -0.06 -0.04 2.99 2.99 2h3dA1 LYS 369 HE3 0.12 0.03 -0.04 -0.04 2.99 3.06 2h3dA1 GLN 370 H 0.16 0.62 -0.51 -0.55 8.47 8.20 2h3dA1 GLN 370 HA 0.11 -0.01 0.42 -0.75 4.36 4.12 2h3dA1 GLN 370 HB2 0.11 0.13 0.15 -0.04 2.15 2.49 2h3dA1 GLN 370 HB3 0.08 -0.10 0.03 -0.04 2.02 1.99 2h3dA1 GLN 370 HG2 0.08 -0.07 0.04 -0.04 2.40 2.40 2h3dA1 GLN 370 HG3 0.11 0.13 0.05 -0.04 2.39 2.64 2h3dA1 GLN 370 HE21 0.06 -0.10 -0.08 -0.04 6.97 6.80 2h3dA1 GLN 370 HE22 0.09 0.06 -0.10 -0.04 7.69 7.70 2h3dA1 LYS 371 H 0.19 0.43 0.18 -0.55 8.42 8.67 2h3dA1 LYS 371 HA 0.08 0.08 0.61 -0.75 4.32 4.33 2h3dA1 LYS 371 HB2 0.38 0.07 0.01 -0.04 1.87 2.29 2h3dA1 LYS 371 HB3 0.35 -0.04 0.09 -0.04 1.79 2.15 2h3dA1 LYS 371 HG2 0.15 0.08 0.03 -0.04 1.46 1.67 2h3dA1 LYS 371 HG3 0.20 -0.10 0.01 -0.04 1.46 1.53 2h3dA1 LYS 371 HD2 0.13 -0.01 0.03 -0.04 1.69 1.80 2h3dA1 LYS 371 HD3 0.09 0.09 -0.05 -0.04 1.68 1.77 2h3dA1 LYS 371 HE2 0.09 -0.06 -0.02 -0.04 2.99 2.96 2h3dA1 LYS 371 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.97 2h3dA1 LYS 372 H 0.15 0.54 -0.59 -0.55 8.42 7.96 2h3dA1 LYS 372 HA 0.10 0.14 0.32 -0.75 4.32 4.12 2h3dA1 LYS 372 HB2 -0.28 0.18 0.04 -0.04 1.87 1.77 2h3dA1 LYS 372 HB3 -0.33 -0.06 0.32 -0.04 1.79 1.67 2h3dA1 LYS 372 HG2 -0.11 0.09 -0.19 -0.04 1.46 1.21 2h3dA1 LYS 372 HG3 -0.20 -0.08 -0.02 -0.04 1.46 1.12 2h3dA1 LYS 372 HD2 -0.54 0.11 0.08 -0.04 1.69 1.29 2h3dA1 LYS 372 HD3 -0.49 0.07 0.06 -0.04 1.68 1.28 2h3dA1 LYS 372 HE2 -0.24 -0.03 0.02 -0.04 2.99 2.70 2h3dA1 LYS 372 HE3 -0.10 0.05 0.03 -0.04 2.99 2.93 2h3dA1 TRP 373 H 0.36 0.18 -0.13 -0.55 7.97 7.82 2h3dA1 TRP 373 HA 0.12 0.15 0.92 -0.75 4.62 5.06 2h3dA1 TRP 373 HB2 0.08 -0.02 -0.08 -0.04 3.23 3.18 2h3dA1 TRP 373 HB3 0.06 0.05 -0.09 -0.04 3.23 3.21 2h3dA1 TRP 373 HD1 0.06 -0.06 -0.22 -0.04 7.22 6.96 2h3dA1 TRP 373 HE1 0.04 -0.04 -0.10 -0.04 10.20 10.07 2h3dA1 TRP 373 HE3 0.04 0.06 -0.06 -0.04 7.59 7.59 2h3dA1 TRP 373 HZ2 0.04 -0.03 -0.19 -0.04 7.44 7.22 2h3dA1 TRP 373 HZ3 0.02 -0.03 -0.18 -0.04 7.13 6.90 2h3dA1 TRP 373 HH2 0.04 0.01 -0.05 -0.04 7.19 7.16 2h3dA1 SER 374 H 0.30 0.57 0.18 -0.55 8.46 8.96 2h3dA1 SER 374 HA -0.00 0.10 0.47 -0.75 4.49 4.31 2h3dA1 SER 374 HB2 0.13 0.12 0.04 -0.04 3.95 4.20 2h3dA1 SER 374 HB3 0.13 0.04 0.14 -0.04 3.93 4.20 2h3dA1 ILE 375 H 0.01 0.20 0.16 -0.55 8.25 8.07 2h3dA1 ILE 375 HA 0.10 0.12 0.46 -0.75 4.18 4.11 2h3dA1 ILE 375 HB 0.07 -0.02 0.00 -0.04 1.89 1.90 2h3dA1 ILE 375 HG12 0.17 -0.10 -0.10 -0.04 1.49 1.42 2h3dA1 ILE 375 HG13 0.13 -0.03 0.04 -0.04 1.21 1.31 2h3dA1 ILE 375 HG23 0.14 0.02 0.00 -0.04 0.93 1.05 2h3dA1 ILE 375 HD13 0.11 0.07 -0.01 -0.04 0.88 1.01 2h3dA1 GLU 376 H 0.05 -0.03 -0.53 -0.55 8.60 7.55 2h3dA1 GLU 376 HA 0.03 0.09 0.28 -0.75 4.29 3.93 2h3dA1 GLU 376 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.06 2h3dA1 GLU 376 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 2h3dA1 GLU 376 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2h3dA1 GLU 376 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.24 2h3dA1 ASN 377 H 0.06 0.33 -0.37 -0.55 8.53 8.02 2h3dA1 ASN 377 HA -0.03 0.13 0.48 -0.75 4.76 4.58 2h3dA1 ASN 377 HB2 0.03 0.10 0.01 -0.04 2.88 2.98 2h3dA1 ASN 377 HB3 -0.07 -0.07 0.04 -0.04 2.79 2.65 2h3dA1 ASN 377 HD21 0.40 0.29 0.23 -0.04 7.03 7.90 2h3dA1 ASN 377 HD22 0.41 0.13 0.08 -0.04 7.74 8.31 2h3dA1 VAL 378 H -0.05 0.32 -0.33 -0.55 8.24 7.63 2h3dA1 VAL 378 HA -0.22 0.34 1.21 -0.75 4.13 4.70 2h3dA1 VAL 378 HB -0.23 -0.01 0.00 -0.04 2.12 1.84 2h3dA1 VAL 378 HG13 -0.69 -0.02 -0.18 -0.04 0.97 0.04 2h3dA1 VAL 378 HG23 -0.18 -0.03 -0.26 -0.04 0.95 0.44 2h3dA1 SER 379 H -0.29 0.52 0.42 -0.55 8.46 8.56 2h3dA1 SER 379 HA -0.09 0.20 0.91 -0.75 4.49 4.75 2h3dA1 SER 379 HB2 -0.01 0.06 0.17 -0.04 3.95 4.13 2h3dA1 SER 379 HB3 -0.04 0.06 -0.01 -0.04 3.93 3.89 2h3dA1 PHE 380 H 0.09 0.85 0.35 -0.55 8.34 9.08 2h3dA1 PHE 380 HA -0.09 0.15 1.15 -0.75 4.62 5.08 2h3dA1 PHE 380 HB2 -0.13 0.02 0.08 -0.04 3.15 3.08 2h3dA1 PHE 380 HB3 -0.11 -0.05 0.08 -0.04 3.06 2.94 2h3dA1 PHE 380 HD2 -0.05 0.09 0.00 -0.04 7.28 7.28 2h3dA1 PHE 380 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.25 2h3dA1 PHE 380 HZ -0.05 0.01 -0.12 -0.04 7.32 7.12 2h3dA1 GLY 381 H 0.01 0.65 0.34 -0.55 8.43 8.88 2h3dA1 GLY 381 HA2 -0.59 0.22 0.90 -0.51 4.01 4.03 2h3dA1 GLY 381 HA3 -0.94 -0.03 0.25 -0.51 4.01 2.78 2h3dA1 SER 382 H -0.37 0.66 0.31 -0.55 8.46 8.52 2h3dA1 SER 382 HA -0.00 0.07 0.66 -0.75 4.49 4.46 2h3dA1 SER 382 HB2 -0.10 0.10 -0.29 -0.04 3.95 3.62 2h3dA1 SER 382 HB3 -0.16 0.04 -0.07 -0.04 3.93 3.70 2h3dA1 GLY 383 H 0.05 0.12 0.05 -0.55 8.43 8.11 2h3dA1 GLY 383 HA2 0.06 0.10 0.77 -0.51 4.01 4.43 2h3dA1 GLY 383 HA3 0.11 0.15 0.14 -0.51 4.01 3.90 2h3dA1 GLY 384 H 0.06 0.23 0.15 -0.55 8.43 8.32 2h3dA1 GLY 384 HA2 0.06 0.16 0.37 -0.51 4.01 4.09 2h3dA1 GLY 384 HA3 0.05 0.17 0.37 -0.51 4.01 4.09 2h3dA1 ALA 385 H 0.04 0.06 -0.13 -0.55 8.40 7.82 2h3dA1 ALA 385 HA 0.04 0.09 0.43 -0.75 4.34 4.16 2h3dA1 ALA 385 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2h3dA1 LEU 386 H 0.00 0.08 -0.62 -0.55 8.37 7.29 2h3dA1 LEU 386 HA -0.02 0.18 0.54 -0.75 4.35 4.30 2h3dA1 LEU 386 HB2 -0.11 -0.09 -0.17 -0.04 1.64 1.24 2h3dA1 LEU 386 HB3 -0.09 0.04 -0.08 -0.04 1.64 1.46 2h3dA1 LEU 386 HG -0.16 0.03 -0.24 -0.04 1.64 1.22 2h3dA1 LEU 386 HD13 -0.10 0.02 -0.08 -0.04 0.93 0.73 2h3dA1 LEU 386 HD23 -0.65 -0.01 -0.07 -0.04 0.89 0.11 2h3dA1 LEU 387 H 0.03 0.36 0.02 -0.55 8.37 8.23 2h3dA1 LEU 387 HA 0.06 0.29 0.93 -0.75 4.35 4.89 2h3dA1 LEU 387 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.57 2h3dA1 LEU 387 HB3 0.13 -0.03 0.01 -0.04 1.64 1.71 2h3dA1 LEU 387 HG -0.05 -0.05 -0.16 -0.04 1.64 1.34 2h3dA1 LEU 387 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2h3dA1 LEU 387 HD23 -0.05 0.03 -0.30 -0.04 0.89 0.53 2h3dA1 GLN 388 H 0.09 0.61 0.12 -0.55 8.47 8.74 2h3dA1 GLN 388 HA 0.13 0.22 1.16 -0.75 4.36 5.12 2h3dA1 GLN 388 HB2 0.07 -0.05 -0.10 -0.04 2.15 2.03 2h3dA1 GLN 388 HB3 0.07 -0.08 0.16 -0.04 2.02 2.12 2h3dA1 GLN 388 HG2 0.05 0.14 0.06 -0.04 2.40 2.61 2h3dA1 GLN 388 HG3 0.06 -0.03 -0.20 -0.04 2.39 2.18 2h3dA1 GLN 388 HE21 0.03 -0.04 0.08 -0.04 6.97 7.00 2h3dA1 GLN 388 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 2h3dA1 LYS 389 H 0.08 0.48 0.10 -0.55 8.42 8.53 2h3dA1 LYS 389 HA 0.08 0.11 0.51 -0.75 4.32 4.26 2h3dA1 LYS 389 HB2 0.05 -0.10 -0.01 -0.04 1.87 1.78 2h3dA1 LYS 389 HB3 0.06 0.03 0.20 -0.04 1.79 2.04 2h3dA1 LYS 389 HG2 0.05 0.03 0.07 -0.04 1.46 1.57 2h3dA1 LYS 389 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 2h3dA1 LYS 389 HD2 0.04 -0.01 0.06 -0.04 1.69 1.74 2h3dA1 LYS 389 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2h3dA1 LYS 389 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 2h3dA1 LYS 389 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.87 2h3dA1 LEU 390 H 0.19 0.69 -0.34 -0.55 8.37 8.36 2h3dA1 LEU 390 HA 0.13 0.13 0.80 -0.75 4.35 4.66 2h3dA1 LEU 390 HB2 0.37 0.00 -0.19 -0.04 1.64 1.78 2h3dA1 LEU 390 HB3 0.29 -0.00 -0.10 -0.04 1.64 1.79 2h3dA1 LEU 390 HG 0.13 -0.14 -0.71 -0.04 1.64 0.87 2h3dA1 LEU 390 HD13 0.05 0.04 -0.24 -0.04 0.93 0.75 2h3dA1 LEU 390 HD23 0.06 0.06 -0.04 -0.04 0.89 0.93 2h3dA1 THR 391 H 0.08 0.19 0.17 -0.55 8.28 8.17 2h3dA1 THR 391 HA -0.18 0.30 1.00 -0.75 4.39 4.76 2h3dA1 THR 391 HB -0.21 -0.01 0.14 -0.04 4.32 4.20 2h3dA1 THR 391 HG23 -0.00 0.05 -0.20 -0.04 1.22 1.02 2h3dA1 ARG 392 H -1.03 0.23 0.15 -0.55 8.46 7.26 2h3dA1 ARG 392 HA -0.72 0.10 0.37 -0.75 4.34 3.34 2h3dA1 ARG 392 HB2 -1.77 0.00 0.13 -0.04 1.90 0.22 2h3dA1 ARG 392 HB3 -0.60 0.03 0.06 -0.04 1.80 1.25 2h3dA1 ARG 392 HG2 -0.27 0.16 0.10 -0.04 1.67 1.61 2h3dA1 ARG 392 HG3 -0.37 -0.05 0.12 -0.04 1.67 1.32 2h3dA1 ARG 392 HD2 -0.04 0.05 -0.02 -0.04 3.22 3.16 2h3dA1 ARG 392 HD3 -0.58 -0.04 -0.01 -0.04 3.22 2.54 2h3dA1 ASP 393 H -0.25 -0.02 -0.55 -0.55 8.40 7.03 2h3dA1 ASP 393 HA -0.11 0.19 0.65 -0.75 4.63 4.60 2h3dA1 ASP 393 HB2 -0.12 -0.08 0.03 -0.04 2.71 2.49 2h3dA1 ASP 393 HB3 -0.06 0.07 -0.10 -0.04 2.70 2.57 2h3dA1 LEU 394 H -0.07 0.38 -0.13 -0.55 8.37 8.00 2h3dA1 LEU 394 HA -0.01 0.08 0.40 -0.75 4.35 4.07 2h3dA1 LEU 394 HB2 -0.01 -0.14 0.18 -0.04 1.64 1.63 2h3dA1 LEU 394 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 2h3dA1 LEU 394 HG -0.33 0.07 -0.11 -0.04 1.64 1.22 2h3dA1 LEU 394 HD13 0.10 -0.00 0.06 -0.04 0.93 1.04 2h3dA1 LEU 394 HD23 -0.26 -0.00 0.02 -0.04 0.89 0.60 2h3dA1 LEU 395 H -0.01 0.07 -0.24 -0.55 8.37 7.64 2h3dA1 LEU 395 HA 0.01 0.29 0.80 -0.75 4.35 4.70 2h3dA1 LEU 395 HB2 0.07 -0.07 -0.04 -0.04 1.64 1.56 2h3dA1 LEU 395 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 2h3dA1 LEU 395 HG -0.08 -0.12 -0.13 -0.04 1.64 1.26 2h3dA1 LEU 395 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.86 2h3dA1 LEU 395 HD23 -0.21 0.07 -0.14 -0.04 0.89 0.57 2h3dA1 ASN 396 H -0.04 0.03 -0.52 -0.55 8.53 7.46 2h3dA1 ASN 396 HA -0.07 -0.01 0.35 -0.75 4.76 4.27 2h3dA1 ASN 396 HB2 -0.03 0.29 -0.09 -0.04 2.88 3.01 2h3dA1 ASN 396 HB3 -0.05 -0.07 0.11 -0.04 2.79 2.74 2h3dA1 ASN 396 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2h3dA1 ASN 396 HD22 -0.04 -0.13 0.08 -0.04 7.74 7.60 2h3dA1 CYS 397 H -0.05 0.25 0.02 -0.55 8.50 8.17 2h3dA1 CYS 397 HA -0.29 0.18 0.59 -0.75 4.58 4.31 2h3dA1 CYS 397 HB2 0.12 -0.07 0.17 -0.04 2.97 3.15 2h3dA1 CYS 397 HB3 0.21 -0.02 0.03 -0.04 2.97 3.15 2h3dA1 SER 398 H -0.68 0.59 0.50 -0.55 8.46 8.33 2h3dA1 SER 398 HA -0.14 0.07 0.82 -0.75 4.49 4.49 2h3dA1 SER 398 HB2 -0.14 0.10 -0.19 -0.04 3.95 3.67 2h3dA1 SER 398 HB3 -0.23 -0.01 0.07 -0.04 3.93 3.72 2h3dA1 PHE 399 H 0.05 0.23 0.18 -0.55 8.34 8.24 2h3dA1 PHE 399 HA -0.26 0.38 1.01 -0.75 4.62 5.00 2h3dA1 PHE 399 HB2 0.19 -0.02 -0.06 -0.04 3.15 3.22 2h3dA1 PHE 399 HB3 0.06 -0.04 0.12 -0.04 3.06 3.15 2h3dA1 PHE 399 HD2 0.10 -0.01 -0.23 -0.04 7.28 7.10 2h3dA1 PHE 399 HE2 0.18 -0.02 -0.21 -0.04 7.38 7.28 2h3dA1 PHE 399 HZ 0.12 0.06 -0.23 -0.04 7.32 7.23 2h3dA1 LYS 400 H -0.84 0.63 0.36 -0.55 8.42 8.01 2h3dA1 LYS 400 HA -0.11 0.11 0.84 -0.75 4.32 4.40 2h3dA1 LYS 400 HB2 -0.32 -0.00 -0.04 -0.04 1.87 1.47 2h3dA1 LYS 400 HB3 -0.02 0.09 -0.01 -0.04 1.79 1.81 2h3dA1 LYS 400 HG2 -0.16 -0.09 -0.58 -0.04 1.46 0.59 2h3dA1 LYS 400 HG3 -0.06 0.06 -0.11 -0.04 1.46 1.31 2h3dA1 LYS 400 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 2h3dA1 LYS 400 HD3 0.01 0.09 0.27 -0.04 1.68 2.01 2h3dA1 LYS 400 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2h3dA1 LYS 400 HE3 0.03 -0.06 0.03 -0.04 2.99 2.95 2h3dA1 CYS 401 H 0.01 0.15 0.15 -0.55 8.50 8.26 2h3dA1 CYS 401 HA 0.02 0.12 0.82 -0.75 4.58 4.78 2h3dA1 CYS 401 HB2 0.12 -0.05 0.04 -0.04 2.97 3.04 2h3dA1 CYS 401 HB3 0.10 0.00 0.12 -0.04 2.97 3.15 2h3dA1 SER 402 H 0.26 0.44 0.43 -0.55 8.46 9.04 2h3dA1 SER 402 HA 0.22 0.46 1.04 -0.75 4.49 5.46 2h3dA1 SER 402 HB2 0.15 -0.03 0.06 -0.04 3.95 4.09 2h3dA1 SER 402 HB3 0.29 -0.02 -0.11 -0.04 3.93 4.05 2h3dA1 TYR 403 H 0.31 0.31 0.27 -0.55 8.29 8.63 2h3dA1 TYR 403 HA 0.07 0.27 0.93 -0.75 4.56 5.08 2h3dA1 TYR 403 HB2 -0.02 -0.03 -0.38 -0.04 3.06 2.59 2h3dA1 TYR 403 HB3 0.00 -0.04 -0.10 -0.04 2.98 2.80 2h3dA1 TYR 403 HD2 -0.08 -0.02 -0.17 -0.04 7.15 6.84 2h3dA1 TYR 403 HE2 -0.07 0.00 -0.15 -0.04 6.85 6.60 2h3dA1 VAL 404 H -0.37 0.59 0.41 -0.55 8.24 8.33 2h3dA1 VAL 404 HA -0.16 0.21 0.83 -0.75 4.13 4.26 2h3dA1 VAL 404 HB -0.09 0.09 0.19 -0.04 2.12 2.27 2h3dA1 VAL 404 HG13 0.04 -0.04 -0.09 -0.04 0.97 0.83 2h3dA1 VAL 404 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.72 2h3dA1 VAL 405 H -0.16 0.39 0.30 -0.55 8.24 8.22 2h3dA1 VAL 405 HA -0.22 0.40 0.85 -0.75 4.13 4.41 2h3dA1 VAL 405 HB -0.08 -0.12 0.09 -0.04 2.12 1.97 2h3dA1 VAL 405 HG13 -0.05 -0.01 -0.37 -0.04 0.97 0.50 2h3dA1 VAL 405 HG23 -0.15 0.00 -0.26 -0.04 0.95 0.50 2h3dA1 THR 406 H -0.09 0.67 0.19 -0.55 8.28 8.49 2h3dA1 THR 406 HA -0.08 0.26 1.09 -0.75 4.39 4.91 2h3dA1 THR 406 HB -0.06 0.18 -0.10 -0.04 4.32 4.31 2h3dA1 THR 406 HG23 -0.07 -0.03 -0.24 -0.04 1.22 0.85 2h3dA1 ASN 407 H -0.06 0.63 0.31 -0.55 8.53 8.87 2h3dA1 ASN 407 HA -0.03 0.02 0.37 -0.75 4.76 4.36 2h3dA1 ASN 407 HB2 -0.03 0.26 0.01 -0.04 2.88 3.08 2h3dA1 ASN 407 HB3 -0.02 -0.02 0.25 -0.04 2.79 2.96 2h3dA1 ASN 407 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 2h3dA1 ASN 407 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 2h3dA1 GLY 408 H -0.04 0.05 -0.22 -0.55 8.43 7.68 2h3dA1 GLY 408 HA2 -0.02 -0.03 0.19 -0.51 4.01 3.64 2h3dA1 GLY 408 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 2h3dA1 LEU 409 H -0.04 0.30 -0.60 -0.55 8.37 7.48 2h3dA1 LEU 409 HA -0.01 0.16 1.00 -0.75 4.35 4.75 2h3dA1 LEU 409 HB2 -0.03 0.06 0.04 -0.04 1.64 1.68 2h3dA1 LEU 409 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2h3dA1 LEU 409 HG -0.01 0.22 -0.19 -0.04 1.64 1.61 2h3dA1 LEU 409 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 2h3dA1 LEU 409 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.81 2h3dA1 GLY 410 H 0.01 0.14 0.15 -0.55 8.43 8.19 2h3dA1 GLY 410 HA2 -0.27 0.13 0.63 -0.51 4.01 3.99 2h3dA1 GLY 410 HA3 0.10 -0.02 0.33 -0.51 4.01 3.91 2h3dA1 VAL 411 H -0.43 0.65 0.43 -0.55 8.24 8.34 2h3dA1 VAL 411 HA 0.02 0.16 0.94 -0.75 4.13 4.49 2h3dA1 VAL 411 HB -0.08 -0.09 0.09 -0.04 2.12 2.00 2h3dA1 VAL 411 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 2h3dA1 VAL 411 HG23 -0.04 0.04 -0.19 -0.04 0.95 0.72 2h3dA1 ASN 412 H 0.11 0.20 0.15 -0.55 8.53 8.44 2h3dA1 ASN 412 HA 0.25 0.11 0.92 -0.75 4.76 5.29 2h3dA1 ASN 412 HB2 0.11 0.04 0.19 -0.04 2.88 3.17 2h3dA1 ASN 412 HB3 0.11 -0.02 0.07 -0.04 2.79 2.91 2h3dA1 ASN 412 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 2h3dA1 ASN 412 HD22 0.03 0.04 0.03 -0.04 7.74 7.80 2h3dA1 VAL 413 H 0.21 0.45 0.11 -0.55 8.24 8.45 2h3dA1 VAL 413 HA 0.20 0.21 0.97 -0.75 4.13 4.76 2h3dA1 VAL 413 HB 0.04 0.02 0.00 -0.04 2.12 2.14 2h3dA1 VAL 413 HG13 0.05 0.02 -0.26 -0.04 0.97 0.74 2h3dA1 VAL 413 HG23 0.14 0.06 -0.48 -0.04 0.95 0.63 2h3dA1 PHE 414 H -0.20 0.29 0.23 -0.55 8.34 8.11 2h3dA1 PHE 414 HA 0.07 0.15 0.50 -0.75 4.62 4.59 2h3dA1 PHE 414 HB2 0.04 0.07 0.00 -0.04 3.15 3.23 2h3dA1 PHE 414 HB3 0.05 0.17 -0.40 -0.04 3.06 2.84 2h3dA1 PHE 414 HD2 0.03 0.03 -0.37 -0.04 7.28 6.92 2h3dA1 PHE 414 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 2h3dA1 PHE 414 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.21 2h3dA1 LYS 415 H 0.18 0.21 0.24 -0.55 8.42 8.49 2h3dA1 LYS 415 HA -0.16 0.15 0.88 -0.75 4.32 4.43 2h3dA1 LYS 415 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 2h3dA1 LYS 415 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.69 2h3dA1 LYS 415 HG2 0.07 -0.09 0.09 -0.04 1.46 1.49 2h3dA1 LYS 415 HG3 0.05 0.19 -0.14 -0.04 1.46 1.53 2h3dA1 LYS 415 HD2 0.02 -0.08 -0.00 -0.04 1.69 1.58 2h3dA1 LYS 415 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 2h3dA1 LYS 415 HE2 0.01 0.05 -0.05 -0.04 2.99 2.97 2h3dA1 LYS 415 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 2h3dA1 ASP 416 H -0.01 0.11 -0.07 -0.55 8.40 7.88 2h3dA1 ASP 416 HA 0.09 0.16 0.49 -0.75 4.63 4.62 2h3dA1 ASP 416 HB2 0.33 0.07 -0.35 -0.04 2.71 2.72 2h3dA1 ASP 416 HB3 0.16 -0.04 0.02 -0.04 2.70 2.79 2h3dA1 PRO 417 HA 0.01 -0.02 0.43 -0.51 4.44 4.36 2h3dA1 PRO 417 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2h3dA1 PRO 417 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2h3dA1 PRO 417 HG2 0.01 0.09 0.00 -0.04 2.03 2.09 2h3dA1 PRO 417 HG3 0.01 0.01 0.02 -0.04 2.03 2.02 2h3dA1 PRO 417 HD2 0.03 0.19 -0.13 -0.04 3.68 3.73 2h3dA1 PRO 417 HD3 0.03 0.12 -0.24 -0.04 3.65 3.52 2h3dA1 VAL 418 H 0.01 0.11 0.19 -0.55 8.24 8.00 2h3dA1 VAL 418 HA 0.02 0.16 0.36 -0.75 4.13 3.91 2h3dA1 VAL 418 HB 0.01 0.03 0.15 -0.04 2.12 2.27 2h3dA1 VAL 418 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 2h3dA1 VAL 418 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 2h3dA1 ALA 419 H 0.01 0.02 -0.16 -0.55 8.40 7.72 2h3dA1 ALA 419 HA 0.01 0.16 0.51 -0.75 4.34 4.26 2h3dA1 ALA 419 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2h3dA1 ASP 420 H 0.01 0.36 -0.72 -0.55 8.40 7.51 2h3dA1 ASP 420 HA 0.01 0.18 0.57 -0.75 4.63 4.64 2h3dA1 ASP 420 HB2 0.00 0.09 -0.31 -0.04 2.71 2.45 2h3dA1 ASP 420 HB3 0.01 -0.05 0.04 -0.04 2.70 2.65 2h3dA1 PRO 421 HA 0.03 0.11 0.39 -0.51 4.44 4.46 2h3dA1 PRO 421 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2h3dA1 PRO 421 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2h3dA1 PRO 421 HG2 0.01 0.03 0.03 -0.04 2.03 2.07 2h3dA1 PRO 421 HG3 0.02 0.10 0.01 -0.04 2.03 2.12 2h3dA1 PRO 421 HD2 0.01 0.10 0.12 -0.04 3.68 3.86 2h3dA1 PRO 421 HD3 0.01 0.21 -0.11 -0.04 3.65 3.72 2h3dA1 ASN 422 H 0.01 0.06 -0.39 -0.55 8.53 7.67 2h3dA1 ASN 422 HA 0.01 0.14 0.50 -0.75 4.76 4.66 2h3dA1 ASN 422 HB2 0.00 -0.06 -0.03 -0.04 2.88 2.76 2h3dA1 ASN 422 HB3 0.00 0.10 0.01 -0.04 2.79 2.86 2h3dA1 ASN 422 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2h3dA1 ASN 422 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2h3dA1 LYS 423 H 0.02 0.36 -0.31 -0.55 8.42 7.93 2h3dA1 LYS 423 HA 0.01 0.16 0.63 -0.75 4.32 4.37 2h3dA1 LYS 423 HB2 0.01 0.14 0.07 -0.04 1.87 2.05 2h3dA1 LYS 423 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2h3dA1 LYS 423 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.39 2h3dA1 LYS 423 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.31 2h3dA1 LYS 423 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2h3dA1 LYS 423 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 2h3dA1 LYS 423 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2h3dA1 LYS 423 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2h3dA1 ARG 424 H 0.04 0.23 -0.52 -0.55 8.46 7.66 2h3dA1 ARG 424 HA 0.10 0.19 0.53 -0.75 4.34 4.41 2h3dA1 ARG 424 HB2 0.06 -0.04 0.16 -0.04 1.90 2.03 2h3dA1 ARG 424 HB3 0.05 0.02 0.04 -0.04 1.80 1.86 2h3dA1 ARG 424 HG2 0.10 0.13 0.05 -0.04 1.67 1.90 2h3dA1 ARG 424 HG3 0.16 -0.03 0.16 -0.04 1.67 1.92 2h3dA1 ARG 424 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2h3dA1 ARG 424 HD3 0.04 -0.04 0.02 -0.04 3.22 3.19 2h3dA1 SER 425 H 0.19 0.33 0.34 -0.55 8.46 8.78 2h3dA1 SER 425 HA 0.14 0.21 0.93 -0.75 4.49 5.01 2h3dA1 SER 425 HB2 0.24 -0.03 0.10 -0.04 3.95 4.22 2h3dA1 SER 425 HB3 0.10 0.07 -0.05 -0.04 3.93 4.01 2h3dA1 LYS 426 H 0.26 0.08 0.09 -0.55 8.42 8.29 2h3dA1 LYS 426 HA -0.04 0.08 0.52 -0.75 4.32 4.13 2h3dA1 LYS 426 HB2 -0.56 -0.03 -0.01 -0.04 1.87 1.23 2h3dA1 LYS 426 HB3 -0.22 -0.00 -0.01 -0.04 1.79 1.52 2h3dA1 LYS 426 HG2 -0.07 0.05 -0.04 -0.04 1.46 1.36 2h3dA1 LYS 426 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 2h3dA1 LYS 426 HD2 -0.49 -0.06 -0.13 -0.04 1.69 0.97 2h3dA1 LYS 426 HD3 -0.18 0.01 -0.09 -0.04 1.68 1.37 2h3dA1 LYS 426 HE2 0.05 -0.06 -0.22 -0.04 2.99 2.72 2h3dA1 LYS 426 HE3 -0.05 -0.13 -0.13 -0.04 2.99 2.63 2h3dA1 LYS 427 H -0.08 0.07 0.18 -0.55 8.42 8.03 2h3dA1 LYS 427 HA 0.11 0.48 1.06 -0.75 4.32 5.22 2h3dA1 LYS 427 HB2 -0.10 -0.10 0.06 -0.04 1.87 1.69 2h3dA1 LYS 427 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 2h3dA1 LYS 427 HG2 -0.33 0.07 -0.26 -0.04 1.46 0.89 2h3dA1 LYS 427 HG3 -0.26 0.02 -0.08 -0.04 1.46 1.09 2h3dA1 LYS 427 HD2 -0.30 -0.05 -0.03 -0.04 1.69 1.27 2h3dA1 LYS 427 HD3 -0.44 0.00 -0.08 -0.04 1.68 1.12 2h3dA1 LYS 427 HE2 -2.38 0.01 -0.10 -0.04 2.99 0.48 2h3dA1 LYS 427 HE3 -0.62 0.04 -0.04 -0.04 2.99 2.32 2h3dA1 GLY 428 H 0.14 0.53 0.44 -0.55 8.43 8.99 2h3dA1 GLY 428 HA2 0.14 0.07 0.44 -0.51 4.01 4.15 2h3dA1 GLY 428 HA3 -0.04 -0.08 0.49 -0.51 4.01 3.88 2h3dA1 ARG 429 H -0.46 0.09 0.08 -0.55 8.46 7.62 2h3dA1 ARG 429 HA -0.70 0.07 0.46 -0.75 4.34 3.42 2h3dA1 ARG 429 HB2 -0.44 -0.07 0.08 -0.04 1.90 1.43 2h3dA1 ARG 429 HB3 -0.42 0.10 -0.06 -0.04 1.80 1.39 2h3dA1 ARG 429 HG2 -1.24 0.03 -0.04 -0.04 1.67 0.38 2h3dA1 ARG 429 HG3 -1.66 -0.06 -0.02 -0.04 1.67 -0.11 2h3dA1 ARG 429 HD2 -0.39 0.05 -0.05 -0.04 3.22 2.78 2h3dA1 ARG 429 HD3 -0.55 0.01 -0.06 -0.04 3.22 2.58 2h3dA1 LEU 430 H 0.13 0.13 0.14 -0.55 8.37 8.23 2h3dA1 LEU 430 HA -0.06 0.40 1.03 -0.75 4.35 4.97 2h3dA1 LEU 430 HB2 -0.01 -0.05 -0.09 -0.04 1.64 1.44 2h3dA1 LEU 430 HB3 -0.11 0.01 -0.04 -0.04 1.64 1.46 2h3dA1 LEU 430 HG 0.02 0.07 -0.13 -0.04 1.64 1.56 2h3dA1 LEU 430 HD13 -0.73 -0.01 -0.14 -0.04 0.93 0.01 2h3dA1 LEU 430 HD23 -0.16 -0.01 -0.37 -0.04 0.89 0.31 2h3dA1 SER 431 H -0.01 0.48 0.26 -0.55 8.46 8.65 2h3dA1 SER 431 HA -0.04 0.07 0.63 -0.75 4.49 4.40 2h3dA1 SER 431 HB2 -0.07 0.06 0.02 -0.04 3.95 3.92 2h3dA1 SER 431 HB3 0.03 0.08 -0.14 -0.04 3.93 3.87 2h3dA1 LEU 432 H -0.19 0.08 0.21 -0.55 8.37 7.93 2h3dA1 LEU 432 HA -0.03 0.24 1.03 -0.75 4.35 4.84 2h3dA1 LEU 432 HB2 -0.06 -0.05 0.07 -0.04 1.64 1.56 2h3dA1 LEU 432 HB3 -0.05 -0.08 0.07 -0.04 1.64 1.54 2h3dA1 LEU 432 HG -0.01 0.03 -0.01 -0.04 1.64 1.62 2h3dA1 LEU 432 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2h3dA1 LEU 432 HD23 0.13 0.05 -0.06 -0.04 0.89 0.98 2h3dA1 HIS 433 H 0.07 0.69 0.42 -0.55 8.41 9.05 2h3dA1 HIS 433 HA 0.02 0.25 1.00 -0.75 4.63 5.14 2h3dA1 HIS 433 HB2 -0.16 -0.10 -0.06 -0.04 3.26 2.90 2h3dA1 HIS 433 HB3 0.05 0.33 0.04 -0.04 3.20 3.58 2h3dA1 HIS 433 HD2 -0.12 0.03 -0.29 -0.04 6.97 6.53 2h3dA1 HIS 433 HE1 -0.00 -0.01 -0.11 -0.04 7.75 7.58 2h3dA1 ARG 434 H 0.08 0.24 0.18 -0.55 8.46 8.40 2h3dA1 ARG 434 HA -0.28 0.30 0.76 -0.75 4.34 4.37 2h3dA1 ARG 434 HB2 -0.07 -0.04 0.12 -0.04 1.90 1.87 2h3dA1 ARG 434 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 2h3dA1 ARG 434 HG2 -0.11 -0.06 -0.01 -0.04 1.67 1.45 2h3dA1 ARG 434 HG3 -0.23 0.05 0.01 -0.04 1.67 1.47 2h3dA1 ARG 434 HD2 -0.55 -0.05 -0.02 -0.04 3.22 2.56 2h3dA1 ARG 434 HD3 -0.18 -0.06 -0.00 -0.04 3.22 2.94 2h3dA1 THR 435 H -0.10 0.57 0.05 -0.55 8.28 8.25 2h3dA1 THR 435 HA 0.21 0.21 0.61 -0.75 4.39 4.66 2h3dA1 THR 435 HB 0.10 0.01 0.05 -0.04 4.32 4.44 2h3dA1 THR 435 HG23 0.10 0.04 -0.34 -0.04 1.22 0.98 2h3dA1 PRO 436 HA -0.04 0.14 0.42 -0.51 4.44 4.46 2h3dA1 PRO 436 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 2h3dA1 PRO 436 HB3 -0.05 0.05 0.09 -0.04 2.02 2.06 2h3dA1 PRO 436 HG2 -0.12 0.04 0.07 -0.04 2.03 1.98 2h3dA1 PRO 436 HG3 -0.12 0.10 0.07 -0.04 2.03 2.03 2h3dA1 PRO 436 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 2h3dA1 PRO 436 HD3 -0.03 0.19 0.19 -0.04 3.65 3.96 2h3dA1 ALA 437 H -0.01 0.05 -0.27 -0.55 8.40 7.63 2h3dA1 ALA 437 HA -0.01 0.18 0.57 -0.75 4.34 4.32 2h3dA1 ALA 437 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2h3dA1 GLY 438 H -0.04 0.47 -0.63 -0.55 8.43 7.68 2h3dA1 GLY 438 HA2 -0.09 0.07 0.28 -0.51 4.01 3.76 2h3dA1 GLY 438 HA3 -0.05 0.12 0.54 -0.51 4.01 4.11 2h3dA1 ASN 439 H -0.05 -0.12 -0.23 -0.55 8.53 7.58 2h3dA1 ASN 439 HA -0.03 0.28 0.78 -0.75 4.76 5.04 2h3dA1 ASN 439 HB2 0.03 -0.06 0.03 -0.04 2.88 2.84 2h3dA1 ASN 439 HB3 0.11 -0.04 0.21 -0.04 2.79 3.03 2h3dA1 ASN 439 HD21 0.05 0.02 -0.07 -0.04 7.03 6.98 2h3dA1 ASN 439 HD22 0.10 0.05 -0.02 -0.04 7.74 7.83 2h3dA1 PHE 440 H 0.24 0.20 0.22 -0.55 8.34 8.44 2h3dA1 PHE 440 HA 0.03 0.40 1.15 -0.75 4.62 5.45 2h3dA1 PHE 440 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 2h3dA1 PHE 440 HB3 0.00 -0.04 0.02 -0.04 3.06 3.00 2h3dA1 PHE 440 HD2 0.01 -0.08 -0.04 -0.04 7.28 7.13 2h3dA1 PHE 440 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.35 2h3dA1 PHE 440 HZ 0.02 0.03 0.03 -0.04 7.32 7.36 2h3dA1 VAL 441 H 0.11 0.56 0.33 -0.55 8.24 8.69 2h3dA1 VAL 441 HA 0.02 0.14 0.67 -0.75 4.13 4.20 2h3dA1 VAL 441 HB -0.05 0.05 -0.21 -0.04 2.12 1.86 2h3dA1 VAL 441 HG13 -0.41 0.01 -0.20 -0.04 0.97 0.33 2h3dA1 VAL 441 HG23 -0.16 -0.00 -0.14 -0.04 0.95 0.61 2h3dA1 THR 442 H -0.03 0.26 0.14 -0.55 8.28 8.11 2h3dA1 THR 442 HA -0.00 0.26 1.11 -0.75 4.39 5.00 2h3dA1 THR 442 HB -0.04 0.10 0.22 -0.04 4.32 4.55 2h3dA1 THR 442 HG23 -0.10 -0.01 -0.19 -0.04 1.22 0.89 2h3dA1 LEU 443 H 0.03 0.57 0.26 -0.55 8.37 8.68 2h3dA1 LEU 443 HA -0.10 0.10 0.67 -0.75 4.35 4.26 2h3dA1 LEU 443 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 2h3dA1 LEU 443 HB3 -0.09 -0.04 -0.15 -0.04 1.64 1.31 2h3dA1 LEU 443 HG -0.27 0.04 -0.19 -0.04 1.64 1.18 2h3dA1 LEU 443 HD13 -0.47 0.02 -0.21 -0.04 0.93 0.22 2h3dA1 LEU 443 HD23 -0.29 0.02 -0.13 -0.04 0.89 0.44 2h3dA1 GLU 444 H -0.08 0.15 0.19 -0.55 8.60 8.31 2h3dA1 GLU 444 HA -0.10 0.23 0.76 -0.75 4.29 4.43 2h3dA1 GLU 444 HB2 -0.08 -0.02 0.09 -0.04 2.09 2.04 2h3dA1 GLU 444 HB3 -0.09 0.18 0.23 -0.04 1.99 2.27 2h3dA1 GLU 444 HG2 -0.14 0.01 -0.07 -0.04 2.34 2.11 2h3dA1 GLU 444 HG3 -0.10 0.08 -0.11 -0.04 2.34 2.17 2h3dA1 GLU 445 H -0.08 0.74 0.24 -0.55 8.60 8.95 2h3dA1 GLU 445 HA -0.08 -0.06 0.34 -0.75 4.29 3.73 2h3dA1 GLU 445 HB2 -0.06 0.11 -0.13 -0.04 2.09 1.97 2h3dA1 GLU 445 HB3 -0.04 0.00 0.19 -0.04 1.99 2.10 2h3dA1 GLU 445 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 2h3dA1 GLU 445 HG3 -0.07 0.05 -0.09 -0.04 2.34 2.19 2h3dA1 GLY 446 H -0.13 0.68 -0.24 -0.55 8.43 8.19 2h3dA1 GLY 446 HA2 -0.13 0.03 0.22 -0.51 4.01 3.63 2h3dA1 GLY 446 HA3 -0.13 0.07 0.41 -0.51 4.01 3.86 2h3dA1 LYS 447 H -0.07 0.59 -0.49 -0.55 8.42 7.90 2h3dA1 LYS 447 HA -0.04 0.06 0.29 -0.75 4.32 3.87 2h3dA1 LYS 447 HB2 -0.07 0.01 -0.01 -0.04 1.87 1.76 2h3dA1 LYS 447 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.72 2h3dA1 LYS 447 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 2h3dA1 LYS 447 HG3 -0.05 0.19 0.05 -0.04 1.46 1.60 2h3dA1 LYS 447 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 2h3dA1 LYS 447 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2h3dA1 LYS 447 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.85 2h3dA1 LYS 447 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2h3dA1 GLY 448 H -0.04 0.06 -0.94 -0.55 8.43 6.96 2h3dA1 GLY 448 HA2 -0.11 0.05 0.33 -0.51 4.01 3.77 2h3dA1 GLY 448 HA3 0.07 0.04 0.13 -0.51 4.01 3.74 2h3dA1 ASP 449 H -0.03 0.68 -0.21 -0.55 8.40 8.30 2h3dA1 ASP 449 HA 0.00 0.07 0.39 -0.75 4.63 4.34 2h3dA1 ASP 449 HB2 -0.03 0.03 -0.01 -0.04 2.71 2.67 2h3dA1 ASP 449 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 2h3dA1 LEU 450 H -0.03 0.32 -0.38 -0.55 8.37 7.73 2h3dA1 LEU 450 HA -0.02 0.04 0.31 -0.75 4.35 3.92 2h3dA1 LEU 450 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 2h3dA1 LEU 450 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2h3dA1 LEU 450 HG -0.03 -0.02 0.08 -0.04 1.64 1.62 2h3dA1 LEU 450 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 2h3dA1 LEU 450 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 2h3dA1 GLU 451 H -0.03 0.30 -0.71 -0.55 8.60 7.62 2h3dA1 GLU 451 HA -0.03 0.06 0.24 -0.75 4.29 3.80 2h3dA1 GLU 451 HB2 -0.02 0.19 -0.06 -0.04 2.09 2.15 2h3dA1 GLU 451 HB3 -0.03 -0.09 0.17 -0.04 1.99 1.99 2h3dA1 GLU 451 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 2h3dA1 GLU 451 HG3 -0.00 0.41 -0.15 -0.04 2.34 2.55 2h3dA1 GLU 452 H -0.03 0.07 -0.17 -0.55 8.60 7.93 2h3dA1 GLU 452 HA -0.10 0.22 0.75 -0.75 4.29 4.42 2h3dA1 GLU 452 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.01 2h3dA1 GLU 452 HB3 -0.17 -0.00 0.03 -0.04 1.99 1.81 2h3dA1 GLU 452 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.21 2h3dA1 GLU 452 HG3 -0.03 0.08 -0.28 -0.04 2.34 2.06 2h3dA1 TYR 453 H -0.02 0.04 -0.12 -0.55 8.29 7.64 2h3dA1 TYR 453 HA -0.10 0.25 0.93 -0.75 4.56 4.89 2h3dA1 TYR 453 HB2 -0.53 -0.06 -0.03 -0.04 3.06 2.40 2h3dA1 TYR 453 HB3 -0.09 0.07 0.12 -0.04 2.98 3.04 2h3dA1 TYR 453 HD2 -0.11 0.04 -0.18 -0.04 7.15 6.85 2h3dA1 TYR 453 HE2 -0.06 -0.04 -0.10 -0.04 6.85 6.61 2h3dA1 GLY 454 H -0.08 0.10 -0.27 -0.55 8.43 7.64 2h3dA1 GLY 454 HA2 -0.28 0.01 0.28 -0.51 4.01 3.51 2h3dA1 GLY 454 HA3 -0.07 0.12 0.40 -0.51 4.01 3.94 2h3dA1 HIS 455 H -0.28 0.08 0.14 -0.55 8.41 7.81 2h3dA1 HIS 455 HA 0.10 0.02 0.50 -0.75 4.63 4.49 2h3dA1 HIS 455 HB2 0.02 0.06 0.03 -0.04 3.26 3.33 2h3dA1 HIS 455 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 2h3dA1 HIS 455 HD2 0.03 0.03 0.07 -0.04 6.97 7.06 2h3dA1 HIS 455 HE1 0.03 0.00 -0.01 -0.04 7.75 7.72 2h3dA1 ASP 456 H 0.07 0.03 0.17 -0.55 8.40 8.12 2h3dA1 ASP 456 HA -0.63 0.25 0.52 -0.75 4.63 4.02 2h3dA1 ASP 456 HB2 -0.08 -0.01 0.14 -0.04 2.71 2.72 2h3dA1 ASP 456 HB3 -0.06 0.04 0.14 -0.04 2.70 2.79 2h3dA1 LEU 457 H -0.20 0.43 0.36 -0.55 8.37 8.41 2h3dA1 LEU 457 HA -0.11 0.18 0.66 -0.75 4.35 4.33 2h3dA1 LEU 457 HB2 -0.00 -0.08 -0.00 -0.04 1.64 1.51 2h3dA1 LEU 457 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 2h3dA1 LEU 457 HG -0.04 0.14 -0.04 -0.04 1.64 1.66 2h3dA1 LEU 457 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.90 2h3dA1 LEU 457 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2h3dA1 LEU 458 H -0.13 -0.10 -0.12 -0.55 8.37 7.48 2h3dA1 LEU 458 HA -0.05 0.20 0.23 -0.75 4.35 3.98 2h3dA1 LEU 458 HB2 -0.04 -0.08 -0.05 -0.04 1.64 1.43 2h3dA1 LEU 458 HB3 0.02 -0.04 -0.31 -0.04 1.64 1.26 2h3dA1 LEU 458 HG -0.02 0.06 -0.38 -0.04 1.64 1.25 2h3dA1 LEU 458 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.67 2h3dA1 LEU 458 HD23 0.03 -0.01 -0.35 -0.04 0.89 0.51 2h3dA1 HIS 459 H 0.13 0.82 0.32 -0.55 8.41 9.14 2h3dA1 HIS 459 HA 0.06 0.17 0.86 -0.75 4.63 4.97 2h3dA1 HIS 459 HB2 0.15 0.02 0.01 -0.04 3.26 3.40 2h3dA1 HIS 459 HB3 0.09 0.04 -0.04 -0.04 3.20 3.24 2h3dA1 HIS 459 HD2 0.14 0.00 0.01 -0.04 6.97 7.08 2h3dA1 HIS 459 HE1 0.04 -0.04 -0.03 -0.04 7.75 7.68 2h3dA1 THR 460 H 0.15 0.18 0.11 -0.55 8.28 8.17 2h3dA1 THR 460 HA 0.12 0.11 0.64 -0.75 4.39 4.50 2h3dA1 THR 460 HB 0.08 0.02 0.14 -0.04 4.32 4.52 2h3dA1 THR 460 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 2h3dA1 VAL 461 H 0.15 0.60 0.50 -0.55 8.24 8.94 2h3dA1 VAL 461 HA 0.09 0.19 0.98 -0.75 4.13 4.63 2h3dA1 VAL 461 HB 0.14 0.03 0.15 -0.04 2.12 2.40 2h3dA1 VAL 461 HG13 0.22 0.04 -0.16 -0.04 0.97 1.03 2h3dA1 VAL 461 HG23 0.14 -0.01 -0.11 -0.04 0.95 0.94 2h3dA1 PHE 462 H 0.19 0.37 0.32 -0.55 8.34 8.66 2h3dA1 PHE 462 HA 0.01 0.33 0.99 -0.75 4.62 5.20 2h3dA1 PHE 462 HB2 0.00 0.04 -0.20 -0.04 3.15 2.95 2h3dA1 PHE 462 HB3 0.01 -0.11 0.07 -0.04 3.06 3.00 2h3dA1 PHE 462 HD2 -0.00 -0.00 -0.30 -0.04 7.28 6.93 2h3dA1 PHE 462 HE2 -0.01 0.04 -0.24 -0.04 7.38 7.12 2h3dA1 PHE 462 HZ -0.00 0.19 -0.06 -0.04 7.32 7.41 2h3dA1 LYS 463 H -0.61 0.71 0.26 -0.55 8.42 8.22 2h3dA1 LYS 463 HA -0.04 0.25 0.86 -0.75 4.32 4.63 2h3dA1 LYS 463 HB2 -0.01 0.02 -0.11 -0.04 1.87 1.73 2h3dA1 LYS 463 HB3 -0.10 0.02 0.03 -0.04 1.79 1.70 2h3dA1 LYS 463 HG2 -0.07 0.03 -0.22 -0.04 1.46 1.16 2h3dA1 LYS 463 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.37 2h3dA1 LYS 463 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2h3dA1 LYS 463 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 2h3dA1 LYS 463 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2h3dA1 LYS 463 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 2h3dA1 ASN 464 H -0.09 0.42 0.31 -0.55 8.53 8.63 2h3dA1 ASN 464 HA -0.13 0.23 0.51 -0.75 4.76 4.62 2h3dA1 ASN 464 HB2 -0.12 0.12 -0.06 -0.04 2.88 2.78 2h3dA1 ASN 464 HB3 -0.15 0.03 0.13 -0.04 2.79 2.76 2h3dA1 ASN 464 HD21 -0.06 0.00 -0.07 -0.04 7.03 6.86 2h3dA1 ASN 464 HD22 -0.07 0.06 -0.12 -0.04 7.74 7.57 2h3dA1 GLY 465 H -0.36 0.11 -0.00 -0.55 8.43 7.63 2h3dA1 GLY 465 HA2 0.08 0.06 0.42 -0.51 4.01 4.06 2h3dA1 GLY 465 HA3 0.10 0.14 0.58 -0.51 4.01 4.32 2h3dA1 LYS 466 H -0.65 0.30 -0.38 -0.55 8.42 7.14 2h3dA1 LYS 466 HA -0.15 0.17 1.06 -0.75 4.32 4.65 2h3dA1 LYS 466 HB2 -0.17 0.06 -0.02 -0.04 1.87 1.70 2h3dA1 LYS 466 HB3 -0.10 0.05 -0.06 -0.04 1.79 1.64 2h3dA1 LYS 466 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.32 2h3dA1 LYS 466 HG3 -0.05 0.08 -0.30 -0.04 1.46 1.15 2h3dA1 LYS 466 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.55 2h3dA1 LYS 466 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2h3dA1 LYS 466 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2h3dA1 LYS 466 HE3 -0.05 0.05 -0.01 -0.04 2.99 2.94 2h3dA1 VAL 467 H -0.05 0.20 0.13 -0.55 8.24 7.97 2h3dA1 VAL 467 HA 0.08 0.22 0.84 -0.75 4.13 4.51 2h3dA1 VAL 467 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 2h3dA1 VAL 467 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2h3dA1 VAL 467 HG23 0.14 -0.01 -0.02 -0.04 0.95 1.01 2h3dA1 THR 468 H 0.00 0.30 -0.16 -0.55 8.28 7.87 2h3dA1 THR 468 HA -0.04 0.13 0.56 -0.75 4.39 4.29 2h3dA1 THR 468 HB -0.01 0.00 0.00 -0.04 4.32 4.27 2h3dA1 THR 468 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.95 2h3dA1 LYS 469 H 0.00 0.26 0.01 -0.55 8.42 8.13 2h3dA1 LYS 469 HA -0.11 0.08 0.54 -0.75 4.32 4.07 2h3dA1 LYS 469 HB2 -0.04 0.14 -0.11 -0.04 1.87 1.81 2h3dA1 LYS 469 HB3 -0.00 -0.05 0.00 -0.04 1.79 1.70 2h3dA1 LYS 469 HG2 -0.41 -0.01 -0.14 -0.04 1.46 0.86 2h3dA1 LYS 469 HG3 -0.24 -0.01 0.14 -0.04 1.46 1.30 2h3dA1 LYS 469 HD2 -0.16 0.01 0.01 -0.04 1.69 1.50 2h3dA1 LYS 469 HD3 -0.14 -0.04 -0.08 -0.04 1.68 1.38 2h3dA1 LYS 469 HE2 -0.23 -0.01 -0.02 -0.04 2.99 2.68 2h3dA1 LYS 469 HE3 -0.25 0.00 0.03 -0.04 2.99 2.74 2h3dA1 SER 470 H -0.26 0.23 0.17 -0.55 8.46 8.05 2h3dA1 SER 470 HA -0.09 0.13 0.86 -0.75 4.49 4.63 2h3dA1 SER 470 HB2 -0.03 0.03 0.15 -0.04 3.95 4.07 2h3dA1 SER 470 HB3 -0.05 0.03 -0.15 -0.04 3.93 3.72 2h3dA1 TYR 471 H 0.17 0.27 0.23 -0.55 8.29 8.41 2h3dA1 TYR 471 HA 0.08 0.13 0.91 -0.75 4.56 4.94 2h3dA1 TYR 471 HB2 0.23 -0.07 0.06 -0.04 3.06 3.23 2h3dA1 TYR 471 HB3 0.12 0.05 0.06 -0.04 2.98 3.16 2h3dA1 TYR 471 HD2 0.10 -0.03 -0.01 -0.04 7.15 7.17 2h3dA1 TYR 471 HE2 0.06 0.05 -0.06 -0.04 6.85 6.86 2h3dA1 SER 472 H 0.19 0.07 0.20 -0.55 8.46 8.37 2h3dA1 SER 472 HA 0.23 0.59 0.68 -0.75 4.49 5.23 2h3dA1 SER 472 HB2 0.13 0.11 0.14 -0.04 3.95 4.28 2h3dA1 SER 472 HB3 0.10 0.07 0.13 -0.04 3.93 4.20 2h3dA1 PHE 473 H 0.34 0.80 0.08 -0.55 8.34 9.01 2h3dA1 PHE 473 HA -0.03 0.05 0.39 -0.75 4.62 4.27 2h3dA1 PHE 473 HB2 0.08 0.00 -0.00 -0.04 3.15 3.20 2h3dA1 PHE 473 HB3 0.00 0.00 -0.08 -0.04 3.06 2.94 2h3dA1 PHE 473 HD2 -0.26 -0.03 -0.08 -0.04 7.28 6.87 2h3dA1 PHE 473 HE2 -0.43 0.10 -0.16 -0.04 7.38 6.86 2h3dA1 PHE 473 HZ -0.35 0.14 -0.27 -0.04 7.32 6.80 2h3dA1 ASP 474 H 0.13 0.14 -0.17 -0.55 8.40 7.94 2h3dA1 ASP 474 HA -0.04 0.15 0.46 -0.75 4.63 4.44 2h3dA1 ASP 474 HB2 0.05 -0.01 0.05 -0.04 2.71 2.75 2h3dA1 ASP 474 HB3 0.02 0.07 0.06 -0.04 2.70 2.80 2h3dA1 GLU 475 H 0.06 0.07 -0.29 -0.55 8.60 7.90 2h3dA1 GLU 475 HA 0.01 0.07 0.44 -0.75 4.29 4.06 2h3dA1 GLU 475 HB2 0.18 0.09 0.18 -0.04 2.09 2.50 2h3dA1 GLU 475 HB3 0.15 0.07 0.01 -0.04 1.99 2.18 2h3dA1 GLU 475 HG2 0.09 -0.09 0.08 -0.04 2.34 2.38 2h3dA1 GLU 475 HG3 0.16 0.03 0.10 -0.04 2.34 2.59 2h3dA1 VAL 476 H -0.07 0.35 -0.18 -0.55 8.24 7.79 2h3dA1 VAL 476 HA -0.15 0.23 0.31 -0.75 4.13 3.76 2h3dA1 VAL 476 HB -0.64 0.09 0.10 -0.04 2.12 1.63 2h3dA1 VAL 476 HG13 -0.45 -0.01 -0.22 -0.04 0.97 0.25 2h3dA1 VAL 476 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 2h3dA1 ARG 477 H -0.43 0.50 -0.17 -0.55 8.46 7.81 2h3dA1 ARG 477 HA -0.36 0.16 0.42 -0.75 4.34 3.81 2h3dA1 ARG 477 HB2 -0.25 -0.01 0.18 -0.04 1.90 1.78 2h3dA1 ARG 477 HB3 -0.22 -0.03 -0.01 -0.04 1.80 1.50 2h3dA1 ARG 477 HG2 -0.41 0.33 0.13 -0.04 1.67 1.68 2h3dA1 ARG 477 HG3 -0.91 -0.06 0.09 -0.04 1.67 0.74 2h3dA1 ARG 477 HD2 -0.11 -0.16 -0.05 -0.04 3.22 2.86 2h3dA1 ARG 477 HD3 -0.13 -0.07 -0.02 -0.04 3.22 2.96 2h3dA1 LYS 478 H -0.13 0.41 -0.21 -0.55 8.42 7.94 2h3dA1 LYS 478 HA -0.08 -0.01 0.42 -0.75 4.32 3.89 2h3dA1 LYS 478 HB2 -0.05 -0.00 0.15 -0.04 1.87 1.93 2h3dA1 LYS 478 HB3 -0.04 0.11 0.18 -0.04 1.79 2.00 2h3dA1 LYS 478 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.33 2h3dA1 LYS 478 HG3 -0.02 0.04 -0.16 -0.04 1.46 1.28 2h3dA1 LYS 478 HD2 -0.04 0.04 0.11 -0.04 1.69 1.75 2h3dA1 LYS 478 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.60 2h3dA1 LYS 478 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2h3dA1 LYS 478 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2h3dA1 ASN 479 H -0.09 0.55 -0.15 -0.55 8.53 8.29 2h3dA1 ASN 479 HA -0.03 -0.06 0.34 -0.75 4.76 4.26 2h3dA1 ASN 479 HB2 -0.10 0.14 0.11 -0.04 2.88 2.99 2h3dA1 ASN 479 HB3 -0.05 -0.09 -0.49 -0.04 2.79 2.12 2h3dA1 ASN 479 HD21 -0.13 -0.18 -0.09 -0.04 7.03 6.59 2h3dA1 ASN 479 HD22 -0.18 0.52 -0.09 -0.04 7.74 7.95 2h3dA1 ALA 480 H -0.14 0.29 -0.37 -0.55 8.40 7.63 2h3dA1 ALA 480 HA -0.07 0.15 0.70 -0.75 4.34 4.36 2h3dA1 ALA 480 HB3 -0.17 -0.04 0.07 -0.04 1.41 1.22 2h3dA1 GLN 481 H -0.09 0.32 -0.26 -0.55 8.47 7.89 2h3dA1 GLN 481 HA -0.12 -0.04 0.40 -0.75 4.36 3.85 2h3dA1 GLN 481 HB2 -0.05 0.03 0.05 -0.04 2.15 2.13 2h3dA1 GLN 481 HB3 -0.07 -0.09 0.11 -0.04 2.02 1.93 2h3dA1 GLN 481 HG2 -0.10 -0.08 0.07 -0.04 2.40 2.25 2h3dA1 GLN 481 HG3 -0.09 0.26 0.27 -0.04 2.39 2.79 2h3dA1 GLN 481 HE21 -0.04 -0.09 0.02 -0.04 6.97 6.82 2h3dA1 GLN 481 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 2h3dA1 LEU 482 H -0.08 0.02 0.17 -0.55 8.37 7.93 2h3dA1 LEU 482 HA -0.04 0.18 0.58 -0.75 4.35 4.32 2h3dA1 LEU 482 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.53 2h3dA1 LEU 482 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.58 2h3dA1 LEU 482 HG -0.11 0.03 0.05 -0.04 1.64 1.58 2h3dA1 LEU 482 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.71 2h3dA1 LEU 482 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.81 2h3dA1 ASN 483 H -0.01 0.14 0.05 -0.55 8.53 8.16 2h3dA1 ASN 483 HA -0.01 0.01 0.18 -0.75 4.76 4.19 2h3dA1 ASN 483 HB2 -0.02 0.35 0.06 -0.04 2.88 3.23 2h3dA1 ASN 483 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.87 2h3dA1 ASN 483 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2h3dA1 ASN 483 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71