============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 7 0.840 39.488 43.904 -7.602 -99.200 -91.000 TYR 12 0.840 38.818 38.784 -12.355 -99.200 -91.000 TYR 15 0.840 43.778 36.184 -21.530 -99.200 -91.000 HIS 18 0.900 34.869 37.433 -33.113 -99.200 -91.000 TYR 23 0.840 44.110 33.905 -25.173 -99.200 -91.000 TYR 27 0.840 44.505 30.495 -17.395 -99.200 -91.000 PHE 31 1.000 43.765 25.438 -13.109 -99.200 -91.000 PHE 35 1.000 36.141 17.704 -11.050 -99.200 -91.000 TYR 41 0.840 18.253 23.349 -23.670 -99.200 -91.000 TYR 45 0.840 22.846 24.640 -28.753 -99.200 -91.000 PHE 46 1.000 28.974 25.874 -28.823 -99.200 -91.000 PHE 50 1.000 33.842 22.283 -24.742 -99.200 -91.000 TYR 56 0.840 44.787 15.552 -23.359 -99.200 -91.000 HIS 60 0.900 37.540 14.151 -13.904 -99.200 -91.000 PHE 73 1.000 19.956 26.466 -0.858 -99.200 -91.000 TYR 76 0.840 26.257 24.725 -3.305 -99.200 -91.000 TYR 82 0.840 30.011 13.518 -10.724 -99.200 -91.000 HIS 86 0.900 34.920 12.968 -9.695 -99.200 -91.000 HIS 87 0.900 38.748 9.895 -2.665 -99.200 -91.000 PHE 105 1.000 25.453 24.535 -10.050 -99.200 -91.000 PHE 108 1.000 27.077 29.105 -3.276 -99.200 -91.000 HIS 118 0.900 43.618 27.718 -8.657 -99.200 -91.000 PHE 119 1.000 34.081 30.582 -11.681 -99.200 -91.000 HIS 129 0.900 27.941 42.470 -21.620 -99.200 -91.000 PHE 151 1.000 29.953 40.532 -3.381 -99.200 -91.000 TYR 152 0.840 36.255 31.671 -5.222 -99.200 -91.000 TYR 159 0.840 32.387 37.490 -23.916 -99.200 -91.000 PHE 163 1.000 31.807 29.243 -26.636 -99.200 -91.000 PHE 169 1.000 15.987 39.419 -32.249 -99.200 -91.000 TYR 176 0.840 20.752 46.142 -27.326 -99.200 -91.000 TYR 180 0.840 18.784 50.721 -23.856 -99.200 -91.000 HIS 182 0.900 27.254 46.893 -18.542 -99.200 -91.000 HIS 197 0.900 25.689 49.654 -34.611 -99.200 -91.000 PHE 198 1.000 23.667 46.720 -31.961 -99.200 -91.000 TYR 213 0.840 27.461 49.993 -29.554 -99.200 -91.000 PHE 237 1.000 25.073 54.731 -8.832 -99.200 -91.000 HIS 242 0.900 19.542 44.199 -13.143 -99.200 -91.000 PHE 244 1.000 7.965 45.509 -12.110 -99.200 -91.000 HIS 246 0.900 17.668 40.194 -9.929 -99.200 -91.000 TYR 250 0.840 12.268 32.634 -7.903 -99.200 -91.000 TYR 251 0.840 3.973 35.184 -10.113 -99.200 -91.000 HIS 252 0.900 4.709 37.194 -14.716 -99.200 -91.000 HIS 256 0.900 18.832 38.656 -15.372 -99.200 -91.000 HIS 258 0.900 13.681 38.444 -23.528 -99.200 -91.000 TYR 266 0.840 8.290 49.343 -11.170 -99.200 -91.000 PHE 268 1.000 14.540 55.228 -18.213 -99.200 -91.000 PHE 275 1.000 14.277 61.169 -8.017 -99.200 -91.000 HIS 279 0.900 13.789 59.357 -16.900 -99.200 -91.000 HIS 283 0.900 13.644 56.913 -26.841 -99.200 -91.000 TYR 284 0.840 14.082 55.450 -22.181 -99.200 -91.000 TYR 287 0.840 16.265 50.752 -28.729 -99.200 -91.000 TYR 293 0.840 14.024 43.398 -25.868 -99.200 -91.000 PHE 303 1.000 3.239 46.621 -6.284 -99.200 -91.000 TYR 307 0.840 5.740 45.810 -1.746 -99.200 -91.000 TYR 309 0.840 8.506 36.132 -5.997 -99.200 -91.000 PHE 329 1.000 19.991 59.373 -20.611 -99.200 -91.000 HIS 336 0.900 11.216 53.531 1.482 -99.200 -91.000 HIS 344 0.900 -0.867 54.854 -6.991 -99.200 -91.000 TYR 352 0.840 3.115 53.918 -20.414 -99.200 -91.000 PHE 353 1.000 3.596 47.010 -22.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xagA1 MET 1 HA 0.05 -0.10 0.26 -0.75 4.52 3.97 1xagA1 MET 1 HB2 0.04 -0.06 0.10 -0.04 2.15 2.18 1xagA1 MET 1 HB3 0.05 0.10 0.22 -0.04 2.03 2.37 1xagA1 MET 1 HG2 0.02 0.00 -0.44 -0.04 2.63 2.18 1xagA1 MET 1 HG3 0.02 0.01 -0.07 -0.04 2.56 2.48 1xagA1 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1xagA1 LYS 2 H 0.03 0.14 0.11 -0.55 8.42 8.15 1xagA1 LYS 2 HA -0.04 0.17 1.06 -0.75 4.32 4.76 1xagA1 LYS 2 HB2 0.10 -0.03 0.02 -0.04 1.87 1.91 1xagA1 LYS 2 HB3 0.01 -0.02 0.17 -0.04 1.79 1.90 1xagA1 LYS 2 HG2 -0.18 0.10 -0.30 -0.04 1.46 1.04 1xagA1 LYS 2 HG3 -0.52 -0.05 -0.06 -0.04 1.46 0.78 1xagA1 LYS 2 HD2 0.21 -0.04 -0.03 -0.04 1.69 1.79 1xagA1 LYS 2 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1xagA1 LYS 2 HE2 -0.13 0.04 -0.08 -0.04 2.99 2.78 1xagA1 LYS 2 HE3 -0.40 -0.03 -0.04 -0.04 2.99 2.48 1xagA1 LEU 3 H -0.10 0.63 0.30 -0.55 8.37 8.66 1xagA1 LEU 3 HA -0.07 0.19 0.85 -0.75 4.35 4.56 1xagA1 LEU 3 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 1xagA1 LEU 3 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.59 1xagA1 LEU 3 HG -0.01 -0.02 -0.17 -0.04 1.64 1.40 1xagA1 LEU 3 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1xagA1 LEU 3 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 1xagA1 GLN 4 H -0.13 0.24 0.15 -0.55 8.47 8.19 1xagA1 GLN 4 HA -0.24 0.07 0.56 -0.75 4.36 3.99 1xagA1 GLN 4 HB2 -0.16 0.09 0.01 -0.04 2.15 2.06 1xagA1 GLN 4 HB3 -0.17 0.08 -0.05 -0.04 2.02 1.85 1xagA1 GLN 4 HG2 -0.10 -0.11 -0.16 -0.04 2.40 1.98 1xagA1 GLN 4 HG3 -0.11 0.14 -0.16 -0.04 2.39 2.22 1xagA1 GLN 4 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.77 1xagA1 GLN 4 HE22 -0.06 0.10 -0.08 -0.04 7.69 7.60 1xagA1 THR 5 H -0.45 0.36 0.24 -0.55 8.28 7.89 1xagA1 THR 5 HA -0.36 0.04 0.45 -0.75 4.39 3.77 1xagA1 THR 5 HB -0.55 -0.03 0.13 -0.04 4.32 3.84 1xagA1 THR 5 HG23 -0.73 0.03 0.08 -0.04 1.22 0.56 1xagA1 THR 6 H -0.47 0.10 0.10 -0.55 8.28 7.46 1xagA1 THR 6 HA -0.12 0.25 0.83 -0.75 4.39 4.59 1xagA1 THR 6 HB -0.10 0.01 0.17 -0.04 4.32 4.36 1xagA1 THR 6 HG23 -0.11 0.03 -0.17 -0.04 1.22 0.93 1xagA1 TYR 7 H -0.13 0.04 -0.10 -0.55 8.29 7.54 1xagA1 TYR 7 HA -0.02 0.13 0.52 -0.75 4.56 4.44 1xagA1 TYR 7 HB2 -0.01 0.22 -0.01 -0.04 3.06 3.23 1xagA1 TYR 7 HB3 -0.01 -0.02 0.15 -0.04 2.98 3.06 1xagA1 TYR 7 HD2 -0.01 0.07 0.06 -0.04 7.15 7.23 1xagA1 TYR 7 HE2 0.04 0.03 0.08 -0.04 6.85 6.96 1xagA1 PRO 8 HA 0.04 0.05 0.39 -0.51 4.44 4.41 1xagA1 PRO 8 HB2 0.04 -0.01 0.06 -0.04 2.28 2.33 1xagA1 PRO 8 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1xagA1 PRO 8 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1xagA1 PRO 8 HG3 0.04 0.04 0.11 -0.04 2.03 2.19 1xagA1 PRO 8 HD2 0.14 0.09 0.22 -0.04 3.68 4.09 1xagA1 PRO 8 HD3 0.14 0.15 0.24 -0.04 3.65 4.15 1xagA1 SER 9 H 0.09 0.18 -0.28 -0.55 8.46 7.90 1xagA1 SER 9 HA 0.05 0.15 0.44 -0.75 4.49 4.38 1xagA1 SER 9 HB2 0.03 -0.09 0.14 -0.04 3.95 3.99 1xagA1 SER 9 HB3 0.03 0.09 -0.21 -0.04 3.93 3.79 1xagA1 ASN 10 H 0.05 0.12 0.09 -0.55 8.53 8.24 1xagA1 ASN 10 HA 0.07 0.05 0.34 -0.75 4.76 4.47 1xagA1 ASN 10 HB2 0.01 0.05 -0.08 -0.04 2.88 2.81 1xagA1 ASN 10 HB3 0.02 0.06 0.13 -0.04 2.79 2.97 1xagA1 ASN 10 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1xagA1 ASN 10 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 1xagA1 ASN 11 H 0.09 0.03 -0.10 -0.55 8.53 8.01 1xagA1 ASN 11 HA 0.19 0.12 0.75 -0.75 4.76 5.06 1xagA1 ASN 11 HB2 0.03 -0.04 -0.07 -0.04 2.88 2.76 1xagA1 ASN 11 HB3 -0.04 0.07 -0.08 -0.04 2.79 2.70 1xagA1 ASN 11 HD21 0.02 0.24 -0.23 -0.04 7.03 7.01 1xagA1 ASN 11 HD22 0.00 -0.02 -0.18 -0.04 7.74 7.50 1xagA1 TYR 12 H -0.24 0.05 0.20 -0.55 8.29 7.74 1xagA1 TYR 12 HA 0.02 0.30 0.96 -0.75 4.56 5.09 1xagA1 TYR 12 HB2 -0.03 -0.02 -0.23 -0.04 3.06 2.73 1xagA1 TYR 12 HB3 0.01 0.26 -0.17 -0.04 2.98 3.04 1xagA1 TYR 12 HD2 0.01 0.09 -0.19 -0.04 7.15 7.01 1xagA1 TYR 12 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.87 1xagA1 PRO 13 HA -0.22 0.19 0.82 -0.51 4.44 4.72 1xagA1 PRO 13 HB2 -0.84 -0.02 0.03 -0.04 2.28 1.41 1xagA1 PRO 13 HB3 -0.17 0.05 0.09 -0.04 2.02 1.94 1xagA1 PRO 13 HG2 0.04 -0.14 0.16 -0.04 2.03 2.05 1xagA1 PRO 13 HG3 0.23 0.05 0.10 -0.04 2.03 2.36 1xagA1 PRO 13 HD2 0.15 0.34 0.48 -0.04 3.68 4.61 1xagA1 PRO 13 HD3 0.11 0.18 0.23 -0.04 3.65 4.14 1xagA1 ILE 14 H -0.28 0.78 0.19 -0.55 8.25 8.39 1xagA1 ILE 14 HA -0.03 0.26 1.08 -0.75 4.18 4.74 1xagA1 ILE 14 HB -0.06 -0.12 0.10 -0.04 1.89 1.77 1xagA1 ILE 14 HG12 0.12 0.08 -0.17 -0.04 1.49 1.48 1xagA1 ILE 14 HG13 -0.12 -0.00 -0.38 -0.04 1.21 0.66 1xagA1 ILE 14 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.83 1xagA1 ILE 14 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1xagA1 TYR 15 H -0.00 0.46 0.20 -0.55 8.29 8.40 1xagA1 TYR 15 HA -0.02 0.14 0.74 -0.75 4.56 4.66 1xagA1 TYR 15 HB2 0.03 -0.08 0.29 -0.04 3.06 3.26 1xagA1 TYR 15 HB3 -0.06 -0.02 0.03 -0.04 2.98 2.89 1xagA1 TYR 15 HD2 -0.20 0.02 -0.05 -0.04 7.15 6.89 1xagA1 TYR 15 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 1xagA1 VAL 16 H 0.13 0.93 0.43 -0.55 8.24 9.18 1xagA1 VAL 16 HA 0.18 0.16 1.12 -0.75 4.13 4.83 1xagA1 VAL 16 HB 0.09 0.08 0.25 -0.04 2.12 2.49 1xagA1 VAL 16 HG13 -0.00 -0.05 -0.05 -0.04 0.97 0.82 1xagA1 VAL 16 HG23 0.22 0.03 -0.16 -0.04 0.95 1.00 1xagA1 GLU 17 H 0.05 0.55 0.34 -0.55 8.60 8.99 1xagA1 GLU 17 HA 0.01 0.06 0.50 -0.75 4.29 4.11 1xagA1 GLU 17 HB2 0.11 -0.05 0.11 -0.04 2.09 2.22 1xagA1 GLU 17 HB3 0.12 0.46 -0.03 -0.04 1.99 2.50 1xagA1 GLU 17 HG2 0.28 -0.04 -0.36 -0.04 2.34 2.17 1xagA1 GLU 17 HG3 0.17 -0.19 -0.39 -0.04 2.34 1.89 1xagA1 HIS 18 H 0.15 0.25 0.17 -0.55 8.41 8.43 1xagA1 HIS 18 HA -0.00 -0.20 0.62 -0.75 4.63 4.29 1xagA1 HIS 18 HB2 0.01 0.09 0.18 -0.04 3.26 3.50 1xagA1 HIS 18 HB3 -0.01 0.06 0.02 -0.04 3.20 3.23 1xagA1 HIS 18 HD2 0.01 0.06 0.06 -0.04 6.97 7.05 1xagA1 HIS 18 HE1 0.02 0.09 -0.10 -0.04 7.75 7.72 1xagA1 GLY 19 H -0.00 -0.06 0.23 -0.55 8.43 8.06 1xagA1 GLY 19 HA2 -0.05 0.02 0.36 -0.51 4.01 3.84 1xagA1 GLY 19 HA3 -0.02 0.25 0.57 -0.51 4.01 4.30 1xagA1 ALA 20 H 0.04 0.28 -0.16 -0.55 8.40 8.02 1xagA1 ALA 20 HA 0.05 0.13 0.18 -0.75 4.34 3.94 1xagA1 ALA 20 HB3 0.26 0.01 -0.20 -0.04 1.41 1.44 1xagA1 ILE 21 H -0.02 -0.05 -0.76 -0.55 8.25 6.88 1xagA1 ILE 21 HA 0.10 0.08 0.28 -0.75 4.18 3.89 1xagA1 ILE 21 HB -0.08 -0.06 0.05 -0.04 1.89 1.75 1xagA1 ILE 21 HG12 -0.06 0.03 -0.01 -0.04 1.49 1.41 1xagA1 ILE 21 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 1xagA1 ILE 21 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 1xagA1 ILE 21 HD13 0.21 0.00 0.03 -0.04 0.88 1.08 1xagA1 LYS 22 H -0.19 0.39 -0.53 -0.55 8.42 7.54 1xagA1 LYS 22 HA -0.11 0.07 0.43 -0.75 4.32 3.95 1xagA1 LYS 22 HB2 -0.24 -0.00 0.06 -0.04 1.87 1.64 1xagA1 LYS 22 HB3 -0.20 0.02 0.08 -0.04 1.79 1.65 1xagA1 LYS 22 HG2 -0.57 0.04 -0.03 -0.04 1.46 0.86 1xagA1 LYS 22 HG3 -1.12 0.01 -0.21 -0.04 1.46 0.10 1xagA1 LYS 22 HD2 -0.28 -0.01 -0.05 -0.04 1.69 1.30 1xagA1 LYS 22 HD3 -0.23 0.01 -0.04 -0.04 1.68 1.39 1xagA1 LYS 22 HE2 -0.29 -0.01 -0.14 -0.04 2.99 2.50 1xagA1 LYS 22 HE3 -0.69 -0.00 -0.10 -0.04 2.99 2.15 1xagA1 TYR 23 H -0.15 0.55 -0.20 -0.55 8.29 7.94 1xagA1 TYR 23 HA -0.08 0.10 0.47 -0.75 4.56 4.30 1xagA1 TYR 23 HB2 -0.06 0.06 0.02 -0.04 3.06 3.04 1xagA1 TYR 23 HB3 -0.15 -0.00 0.05 -0.04 2.98 2.83 1xagA1 TYR 23 HD2 -0.19 0.06 0.03 -0.04 7.15 7.02 1xagA1 TYR 23 HE2 -0.08 -0.01 -0.08 -0.04 6.85 6.64 1xagA1 ILE 24 H 0.12 0.32 -0.38 -0.55 8.25 7.75 1xagA1 ILE 24 HA 0.28 0.04 0.31 -0.75 4.18 4.06 1xagA1 ILE 24 HB 0.12 0.13 0.06 -0.04 1.89 2.15 1xagA1 ILE 24 HG12 0.17 -0.02 -0.06 -0.04 1.49 1.53 1xagA1 ILE 24 HG13 0.16 -0.01 0.01 -0.04 1.21 1.34 1xagA1 ILE 24 HG23 0.15 -0.00 -0.15 -0.04 0.93 0.89 1xagA1 ILE 24 HD13 0.19 0.00 -0.05 -0.04 0.88 0.98 1xagA1 GLY 25 H 0.04 0.23 -0.30 -0.55 8.43 7.86 1xagA1 GLY 25 HA2 -0.00 0.04 0.28 -0.51 4.01 3.81 1xagA1 GLY 25 HA3 -0.02 0.07 0.26 -0.51 4.01 3.82 1xagA1 THR 26 H -0.04 0.16 -0.15 -0.55 8.28 7.70 1xagA1 THR 26 HA -0.13 0.04 0.31 -0.75 4.39 3.86 1xagA1 THR 26 HB -0.35 0.04 -0.08 -0.04 4.32 3.89 1xagA1 THR 26 HG23 -0.11 -0.00 0.02 -0.04 1.22 1.09 1xagA1 TYR 27 H 0.00 0.22 -0.27 -0.55 8.29 7.70 1xagA1 TYR 27 HA -0.24 0.05 0.40 -0.75 4.56 4.01 1xagA1 TYR 27 HB2 0.13 0.09 0.09 -0.04 3.06 3.34 1xagA1 TYR 27 HB3 0.34 -0.03 -0.08 -0.04 2.98 3.17 1xagA1 TYR 27 HD2 0.10 0.09 -0.04 -0.04 7.15 7.26 1xagA1 TYR 27 HE2 0.12 0.01 -0.07 -0.04 6.85 6.87 1xagA1 LEU 28 H 0.14 0.54 -0.04 -0.55 8.37 8.46 1xagA1 LEU 28 HA 0.28 -0.02 0.28 -0.75 4.35 4.13 1xagA1 LEU 28 HB2 0.01 0.13 0.07 -0.04 1.64 1.80 1xagA1 LEU 28 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 1xagA1 LEU 28 HG 0.16 -0.01 -0.02 -0.04 1.64 1.73 1xagA1 LEU 28 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 1xagA1 LEU 28 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1xagA1 ASN 29 H -0.10 0.34 -0.50 -0.55 8.53 7.72 1xagA1 ASN 29 HA -0.09 0.08 0.50 -0.75 4.76 4.50 1xagA1 ASN 29 HB2 -0.10 -0.01 0.04 -0.04 2.88 2.76 1xagA1 ASN 29 HB3 -0.13 0.10 0.02 -0.04 2.79 2.74 1xagA1 ASN 29 HD21 -0.06 -0.06 -0.01 -0.04 7.03 6.87 1xagA1 ASN 29 HD22 -0.09 0.01 -0.05 -0.04 7.74 7.57 1xagA1 GLN 30 H -0.39 0.47 -0.23 -0.55 8.47 7.77 1xagA1 GLN 30 HA -0.21 0.07 0.61 -0.75 4.36 4.07 1xagA1 GLN 30 HB2 -0.97 0.09 0.09 -0.04 2.15 1.31 1xagA1 GLN 30 HB3 -0.41 -0.09 0.08 -0.04 2.02 1.57 1xagA1 GLN 30 HG2 -0.30 0.25 0.05 -0.04 2.40 2.36 1xagA1 GLN 30 HG3 -0.35 -0.11 -0.04 -0.04 2.39 1.85 1xagA1 GLN 30 HE21 -0.12 -0.05 -0.03 -0.04 6.97 6.74 1xagA1 GLN 30 HE22 -0.19 -0.04 -0.05 -0.04 7.69 7.37 1xagA1 PHE 31 H -0.24 0.21 -0.29 -0.55 8.34 7.47 1xagA1 PHE 31 HA 0.04 0.17 0.89 -0.75 4.62 4.97 1xagA1 PHE 31 HB2 0.05 0.01 -0.13 -0.04 3.15 3.04 1xagA1 PHE 31 HB3 0.10 0.08 0.08 -0.04 3.06 3.28 1xagA1 PHE 31 HD2 0.00 0.03 -0.20 -0.04 7.28 7.07 1xagA1 PHE 31 HE2 -0.25 -0.09 -0.21 -0.04 7.38 6.80 1xagA1 PHE 31 HZ 0.11 -0.08 -0.12 -0.04 7.32 7.18 1xagA1 ASP 32 H 0.24 0.56 0.30 -0.55 8.40 8.96 1xagA1 ASP 32 HA 0.10 0.04 0.46 -0.75 4.63 4.48 1xagA1 ASP 32 HB2 0.15 -0.11 0.06 -0.04 2.71 2.77 1xagA1 ASP 32 HB3 0.11 -0.00 0.01 -0.04 2.70 2.78 1xagA1 GLN 33 H 0.18 0.12 0.14 -0.55 8.47 8.36 1xagA1 GLN 33 HA 0.06 0.37 0.88 -0.75 4.36 4.92 1xagA1 GLN 33 HB2 0.19 -0.17 0.02 -0.04 2.15 2.16 1xagA1 GLN 33 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1xagA1 GLN 33 HG2 0.15 0.07 0.09 -0.04 2.40 2.67 1xagA1 GLN 33 HG3 0.14 -0.09 -0.26 -0.04 2.39 2.14 1xagA1 GLN 33 HE21 0.21 0.03 -0.06 -0.04 6.97 7.11 1xagA1 GLN 33 HE22 0.24 -0.00 -0.08 -0.04 7.69 7.81 1xagA1 SER 34 H -0.15 0.80 0.48 -0.55 8.46 9.04 1xagA1 SER 34 HA 0.05 0.14 0.92 -0.75 4.49 4.84 1xagA1 SER 34 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1xagA1 SER 34 HB3 0.05 -0.09 -0.03 -0.04 3.93 3.82 1xagA1 PHE 35 H 0.19 0.66 0.35 -0.55 8.34 8.98 1xagA1 PHE 35 HA 0.10 0.23 1.01 -0.75 4.62 5.21 1xagA1 PHE 35 HB2 -0.01 -0.02 0.14 -0.04 3.15 3.22 1xagA1 PHE 35 HB3 0.01 -0.02 -0.08 -0.04 3.06 2.93 1xagA1 PHE 35 HD2 -0.06 -0.00 -0.19 -0.04 7.28 7.00 1xagA1 PHE 35 HE2 -0.74 0.01 -0.13 -0.04 7.38 6.47 1xagA1 PHE 35 HZ -0.45 0.08 -0.09 -0.04 7.32 6.81 1xagA1 LEU 36 H 0.08 0.95 0.31 -0.55 8.37 9.15 1xagA1 LEU 36 HA 0.03 0.14 0.74 -0.75 4.35 4.51 1xagA1 LEU 36 HB2 -0.01 0.17 0.14 -0.04 1.64 1.90 1xagA1 LEU 36 HB3 -0.11 -0.11 0.06 -0.04 1.64 1.43 1xagA1 LEU 36 HG -0.16 -0.02 -0.06 -0.04 1.64 1.35 1xagA1 LEU 36 HD13 0.03 0.01 -0.14 -0.04 0.93 0.78 1xagA1 LEU 36 HD23 -0.17 -0.00 -0.11 -0.04 0.89 0.57 1xagA1 LEU 37 H 0.07 0.52 0.27 -0.55 8.37 8.68 1xagA1 LEU 37 HA 0.06 0.28 0.84 -0.75 4.35 4.78 1xagA1 LEU 37 HB2 0.10 0.01 0.13 -0.04 1.64 1.84 1xagA1 LEU 37 HB3 0.13 -0.09 0.00 -0.04 1.64 1.64 1xagA1 LEU 37 HG 0.13 0.03 -0.05 -0.04 1.64 1.71 1xagA1 LEU 37 HD13 0.11 0.02 -0.27 -0.04 0.93 0.75 1xagA1 LEU 37 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1xagA1 ILE 38 H -0.00 0.55 0.23 -0.55 8.25 8.48 1xagA1 ILE 38 HA -0.02 0.26 1.15 -0.75 4.18 4.83 1xagA1 ILE 38 HB -0.15 0.02 -0.18 -0.04 1.89 1.54 1xagA1 ILE 38 HG12 0.04 0.02 -0.20 -0.04 1.49 1.32 1xagA1 ILE 38 HG13 -0.00 0.12 0.08 -0.04 1.21 1.36 1xagA1 ILE 38 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.75 1xagA1 ILE 38 HD13 0.03 0.01 -0.23 -0.04 0.88 0.64 1xagA1 ASP 39 H 0.01 0.32 0.24 -0.55 8.40 8.43 1xagA1 ASP 39 HA -0.06 0.18 0.42 -0.75 4.63 4.42 1xagA1 ASP 39 HB2 0.01 0.02 0.24 -0.04 2.71 2.94 1xagA1 ASP 39 HB3 0.06 0.02 0.25 -0.04 2.70 2.98 1xagA1 GLU 40 H -0.15 0.38 0.13 -0.55 8.60 8.42 1xagA1 GLU 40 HA -0.07 0.15 0.39 -0.75 4.29 4.00 1xagA1 GLU 40 HB2 -0.20 0.27 0.20 -0.04 2.09 2.31 1xagA1 GLU 40 HB3 -0.44 -0.21 0.16 -0.04 1.99 1.47 1xagA1 GLU 40 HG2 -0.08 -0.01 -0.09 -0.04 2.34 2.12 1xagA1 GLU 40 HG3 -0.08 0.08 0.01 -0.04 2.34 2.30 1xagA1 TYR 41 H -0.17 -0.02 -0.08 -0.55 8.29 7.46 1xagA1 TYR 41 HA -0.27 0.19 0.57 -0.75 4.56 4.30 1xagA1 TYR 41 HB2 -0.01 -0.14 0.13 -0.04 3.06 3.00 1xagA1 TYR 41 HB3 -0.16 0.09 0.02 -0.04 2.98 2.89 1xagA1 TYR 41 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 1xagA1 TYR 41 HE2 -0.01 0.05 0.00 -0.04 6.85 6.85 1xagA1 VAL 42 H 0.10 -0.06 -0.12 -0.55 8.24 7.62 1xagA1 VAL 42 HA 0.39 0.06 0.33 -0.75 4.13 4.16 1xagA1 VAL 42 HB 0.13 0.04 0.12 -0.04 2.12 2.37 1xagA1 VAL 42 HG13 0.38 0.04 -0.14 -0.04 0.97 1.22 1xagA1 VAL 42 HG23 0.22 -0.04 0.09 -0.04 0.95 1.17 1xagA1 ASN 43 H 0.03 0.50 -0.60 -0.55 8.53 7.92 1xagA1 ASN 43 HA 0.18 0.01 0.26 -0.75 4.76 4.46 1xagA1 ASN 43 HB2 0.03 0.07 -0.08 -0.04 2.88 2.86 1xagA1 ASN 43 HB3 0.01 0.21 0.08 -0.04 2.79 3.05 1xagA1 ASN 43 HD21 0.04 0.00 -0.07 -0.04 7.03 6.96 1xagA1 ASN 43 HD22 0.02 0.04 -0.05 -0.04 7.74 7.70 1xagA1 GLN 44 H -0.11 0.30 -0.12 -0.55 8.47 7.99 1xagA1 GLN 44 HA -0.02 0.03 0.44 -0.75 4.36 4.06 1xagA1 GLN 44 HB2 -0.41 0.10 0.25 -0.04 2.15 2.05 1xagA1 GLN 44 HB3 -0.13 -0.01 0.04 -0.04 2.02 1.88 1xagA1 GLN 44 HG2 -0.04 0.13 0.17 -0.04 2.40 2.62 1xagA1 GLN 44 HG3 -0.05 -0.05 0.08 -0.04 2.39 2.33 1xagA1 GLN 44 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1xagA1 GLN 44 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1xagA1 TYR 45 H -0.53 0.35 -0.10 -0.55 8.29 7.46 1xagA1 TYR 45 HA -0.22 0.05 0.36 -0.75 4.56 3.99 1xagA1 TYR 45 HB2 -0.80 0.03 0.06 -0.04 3.06 2.30 1xagA1 TYR 45 HB3 -0.81 -0.00 0.06 -0.04 2.98 2.19 1xagA1 TYR 45 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 1xagA1 TYR 45 HE2 0.02 -0.07 -0.05 -0.04 6.85 6.70 1xagA1 PHE 46 H 0.24 0.45 -0.27 -0.55 8.34 8.21 1xagA1 PHE 46 HA 0.13 0.23 1.11 -0.75 4.62 5.33 1xagA1 PHE 46 HB2 0.51 0.05 -0.03 -0.04 3.15 3.63 1xagA1 PHE 46 HB3 0.12 -0.08 0.11 -0.04 3.06 3.16 1xagA1 PHE 46 HD2 0.25 0.10 -0.01 -0.04 7.28 7.58 1xagA1 PHE 46 HE2 0.26 -0.05 -0.03 -0.04 7.38 7.53 1xagA1 PHE 46 HZ 0.35 0.05 0.01 -0.04 7.32 7.69 1xagA1 ALA 47 H 0.20 0.64 0.04 -0.55 8.40 8.73 1xagA1 ALA 47 HA 0.38 -0.02 0.35 -0.75 4.34 4.29 1xagA1 ALA 47 HB3 0.12 0.03 0.08 -0.04 1.41 1.60 1xagA1 ASN 48 H 0.10 0.17 -0.24 -0.55 8.53 8.02 1xagA1 ASN 48 HA 0.06 0.04 0.34 -0.75 4.76 4.45 1xagA1 ASN 48 HB2 0.05 -0.00 0.06 -0.04 2.88 2.94 1xagA1 ASN 48 HB3 0.02 0.03 -0.05 -0.04 2.79 2.75 1xagA1 ASN 48 HD21 0.02 0.01 0.01 -0.04 7.03 7.04 1xagA1 ASN 48 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1xagA1 LYS 49 H -0.03 0.19 -0.13 -0.55 8.42 7.89 1xagA1 LYS 49 HA -0.11 0.01 0.35 -0.75 4.32 3.81 1xagA1 LYS 49 HB2 -0.70 0.12 0.02 -0.04 1.87 1.27 1xagA1 LYS 49 HB3 -0.35 -0.05 0.09 -0.04 1.79 1.44 1xagA1 LYS 49 HG2 0.00 -0.00 0.10 -0.04 1.46 1.52 1xagA1 LYS 49 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.38 1xagA1 LYS 49 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 1xagA1 LYS 49 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.57 1xagA1 LYS 49 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1xagA1 LYS 49 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 1xagA1 PHE 50 H 0.02 0.59 -0.48 -0.55 8.34 7.92 1xagA1 PHE 50 HA 0.08 0.10 0.90 -0.75 4.62 4.95 1xagA1 PHE 50 HB2 0.10 0.12 0.03 -0.04 3.15 3.36 1xagA1 PHE 50 HB3 0.09 -0.05 0.01 -0.04 3.06 3.07 1xagA1 PHE 50 HD2 0.13 0.02 -0.14 -0.04 7.28 7.25 1xagA1 PHE 50 HE2 0.19 -0.03 -0.13 -0.04 7.38 7.36 1xagA1 PHE 50 HZ 0.21 -0.05 -0.09 -0.04 7.32 7.35 1xagA1 ASP 51 H 0.12 0.53 0.08 -0.55 8.40 8.58 1xagA1 ASP 51 HA 0.12 0.05 0.31 -0.75 4.63 4.35 1xagA1 ASP 51 HB2 0.06 0.10 0.12 -0.04 2.71 2.95 1xagA1 ASP 51 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 1xagA1 ASP 52 H 0.09 0.12 -0.54 -0.55 8.40 7.52 1xagA1 ASP 52 HA 0.06 0.12 0.45 -0.75 4.63 4.51 1xagA1 ASP 52 HB2 0.09 0.00 0.08 -0.04 2.71 2.84 1xagA1 ASP 52 HB3 0.12 0.01 -0.04 -0.04 2.70 2.75 1xagA1 ILE 53 H 0.17 0.14 0.00 -0.55 8.25 8.02 1xagA1 ILE 53 HA 0.31 0.03 0.42 -0.75 4.18 4.19 1xagA1 ILE 53 HB 0.12 -0.03 0.10 -0.04 1.89 2.03 1xagA1 ILE 53 HG12 0.09 0.08 -0.17 -0.04 1.49 1.44 1xagA1 ILE 53 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 1xagA1 ILE 53 HG23 0.26 0.01 0.05 -0.04 0.93 1.21 1xagA1 ILE 53 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.85 1xagA1 LEU 54 H 0.16 0.36 -0.60 -0.55 8.37 7.75 1xagA1 LEU 54 HA 0.07 0.17 0.44 -0.75 4.35 4.28 1xagA1 LEU 54 HB2 0.12 0.07 -0.03 -0.04 1.64 1.75 1xagA1 LEU 54 HB3 0.07 -0.04 0.14 -0.04 1.64 1.77 1xagA1 LEU 54 HG 0.07 -0.04 -0.17 -0.04 1.64 1.45 1xagA1 LEU 54 HD13 0.15 0.11 -0.16 -0.04 0.93 0.98 1xagA1 LEU 54 HD23 0.11 -0.04 -0.14 -0.04 0.89 0.78 1xagA1 SER 55 H 0.18 0.19 -0.81 -0.55 8.46 7.48 1xagA1 SER 55 HA -0.02 0.10 0.77 -0.75 4.49 4.58 1xagA1 SER 55 HB2 -0.33 -0.01 0.17 -0.04 3.95 3.74 1xagA1 SER 55 HB3 -0.20 -0.12 0.03 -0.04 3.93 3.60 1xagA1 TYR 56 H 0.25 0.15 0.08 -0.55 8.29 8.22 1xagA1 TYR 56 HA -0.01 0.02 0.48 -0.75 4.56 4.29 1xagA1 TYR 56 HB2 -0.02 0.02 0.20 -0.04 3.06 3.22 1xagA1 TYR 56 HB3 -0.01 0.01 0.09 -0.04 2.98 3.03 1xagA1 TYR 56 HD2 0.00 0.08 0.13 -0.04 7.15 7.32 1xagA1 TYR 56 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 1xagA1 GLU 57 H 0.02 0.16 0.17 -0.55 8.60 8.40 1xagA1 GLU 57 HA -0.13 0.16 1.31 -0.75 4.29 4.87 1xagA1 GLU 57 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.19 1xagA1 GLU 57 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.93 1xagA1 GLU 57 HG2 -0.02 -0.01 -0.68 -0.04 2.34 1.58 1xagA1 GLU 57 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1xagA1 ASN 58 H -0.15 0.17 0.20 -0.55 8.53 8.21 1xagA1 ASN 58 HA -0.00 0.10 0.56 -0.75 4.76 4.67 1xagA1 ASN 58 HB2 0.03 0.28 0.30 -0.04 2.88 3.45 1xagA1 ASN 58 HB3 0.02 -0.03 0.00 -0.04 2.79 2.75 1xagA1 ASN 58 HD21 0.00 -0.01 -0.09 -0.04 7.03 6.89 1xagA1 ASN 58 HD22 0.04 0.29 -0.07 -0.04 7.74 7.95 1xagA1 VAL 59 H -0.31 -0.02 0.36 -0.55 8.24 7.72 1xagA1 VAL 59 HA -0.20 0.17 0.94 -0.75 4.13 4.29 1xagA1 VAL 59 HB -0.04 0.31 0.30 -0.04 2.12 2.65 1xagA1 VAL 59 HG13 -0.00 -0.06 -0.23 -0.04 0.97 0.64 1xagA1 VAL 59 HG23 -0.03 -0.04 -0.04 -0.04 0.95 0.80 1xagA1 HIS 60 H -0.18 0.68 0.37 -0.55 8.41 8.73 1xagA1 HIS 60 HA 0.00 0.24 1.05 -0.75 4.63 5.16 1xagA1 HIS 60 HB2 -0.11 -0.06 -0.06 -0.04 3.26 3.00 1xagA1 HIS 60 HB3 0.10 0.01 0.04 -0.04 3.20 3.31 1xagA1 HIS 60 HD2 -1.14 0.21 -0.11 -0.04 6.97 5.88 1xagA1 HIS 60 HE1 0.08 0.09 -0.16 -0.04 7.75 7.72 1xagA1 LYS 61 H 0.16 0.21 0.17 -0.55 8.42 8.41 1xagA1 LYS 61 HA 0.07 0.20 0.98 -0.75 4.32 4.81 1xagA1 LYS 61 HB2 0.06 0.03 -0.00 -0.04 1.87 1.91 1xagA1 LYS 61 HB3 0.08 0.01 0.10 -0.04 1.79 1.94 1xagA1 LYS 61 HG2 0.03 -0.04 -0.34 -0.04 1.46 1.08 1xagA1 LYS 61 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 1xagA1 LYS 61 HD2 0.05 0.02 -0.07 -0.04 1.69 1.66 1xagA1 LYS 61 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.51 1xagA1 LYS 61 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.90 1xagA1 LYS 61 HE3 0.09 0.06 -0.07 -0.04 2.99 3.03 1xagA1 VAL 62 H 0.06 0.85 0.26 -0.55 8.24 8.86 1xagA1 VAL 62 HA -0.00 0.18 0.88 -0.75 4.13 4.43 1xagA1 VAL 62 HB 0.09 -0.10 0.05 -0.04 2.12 2.11 1xagA1 VAL 62 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1xagA1 VAL 62 HG23 0.24 0.03 -0.36 -0.04 0.95 0.83 1xagA1 ILE 63 H -0.04 0.20 0.04 -0.55 8.25 7.90 1xagA1 ILE 63 HA -0.03 0.22 0.71 -0.75 4.18 4.34 1xagA1 ILE 63 HB -0.04 0.00 0.12 -0.04 1.89 1.93 1xagA1 ILE 63 HG12 0.00 0.01 -0.06 -0.04 1.49 1.39 1xagA1 ILE 63 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.07 1xagA1 ILE 63 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.70 1xagA1 ILE 63 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1xagA1 ILE 64 H -0.06 0.48 0.25 -0.55 8.25 8.37 1xagA1 ILE 64 HA -0.13 0.24 0.87 -0.75 4.18 4.41 1xagA1 ILE 64 HB -0.29 0.02 0.06 -0.04 1.89 1.64 1xagA1 ILE 64 HG12 -0.04 0.10 -0.27 -0.04 1.49 1.24 1xagA1 ILE 64 HG13 -0.12 0.05 -0.31 -0.04 1.21 0.79 1xagA1 ILE 64 HG23 0.03 0.05 -0.24 -0.04 0.93 0.73 1xagA1 ILE 64 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 1xagA1 PRO 65 HA -0.19 0.03 0.45 -0.51 4.44 4.22 1xagA1 PRO 65 HB2 -0.19 -0.07 -0.35 -0.04 2.28 1.63 1xagA1 PRO 65 HB3 -0.15 0.04 -0.01 -0.04 2.02 1.85 1xagA1 PRO 65 HG2 -0.17 0.13 -0.05 -0.04 2.03 1.89 1xagA1 PRO 65 HG3 -0.14 0.07 0.02 -0.04 2.03 1.94 1xagA1 PRO 65 HD2 -0.31 0.10 0.15 -0.04 3.68 3.58 1xagA1 PRO 65 HD3 -0.18 0.22 0.19 -0.04 3.65 3.84 1xagA1 ALA 66 H -0.32 0.17 0.22 -0.55 8.40 7.91 1xagA1 ALA 66 HA -0.17 0.05 0.76 -0.75 4.34 4.23 1xagA1 ALA 66 HB3 -0.54 -0.03 0.17 -0.04 1.41 0.96 1xagA1 GLY 67 H -0.06 0.01 0.19 -0.55 8.43 8.02 1xagA1 GLY 67 HA2 -0.02 -0.07 0.37 -0.51 4.01 3.77 1xagA1 GLY 67 HA3 -0.03 0.11 0.42 -0.51 4.01 4.00 1xagA1 GLU 68 H -0.04 0.16 0.15 -0.55 8.60 8.32 1xagA1 GLU 68 HA -0.07 0.01 0.32 -0.75 4.29 3.80 1xagA1 GLU 68 HB2 -0.06 0.07 0.04 -0.04 2.09 2.10 1xagA1 GLU 68 HB3 -0.05 0.10 0.04 -0.04 1.99 2.04 1xagA1 GLU 68 HG2 -0.03 -0.11 0.08 -0.04 2.34 2.24 1xagA1 GLU 68 HG3 -0.03 0.14 -0.01 -0.04 2.34 2.39 1xagA1 LYS 69 H -0.09 0.18 -0.57 -0.55 8.42 7.38 1xagA1 LYS 69 HA -0.09 0.07 0.28 -0.75 4.32 3.84 1xagA1 LYS 69 HB2 -0.14 0.04 -0.08 -0.04 1.87 1.65 1xagA1 LYS 69 HB3 -0.11 0.00 0.00 -0.04 1.79 1.64 1xagA1 LYS 69 HG2 -0.08 0.03 0.01 -0.04 1.46 1.38 1xagA1 LYS 69 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.35 1xagA1 LYS 69 HD2 -0.09 0.01 0.02 -0.04 1.69 1.60 1xagA1 LYS 69 HD3 -0.06 0.03 0.02 -0.04 1.68 1.62 1xagA1 LYS 69 HE2 -0.18 -0.14 0.10 -0.04 2.99 2.73 1xagA1 LYS 69 HE3 -0.12 0.01 0.05 -0.04 2.99 2.89 1xagA1 THR 70 H -0.16 0.44 -0.46 -0.55 8.28 7.55 1xagA1 THR 70 HA -0.32 0.11 0.53 -0.75 4.39 3.95 1xagA1 THR 70 HB -0.27 0.21 -0.04 -0.04 4.32 4.18 1xagA1 THR 70 HG23 -0.14 0.02 -0.29 -0.04 1.22 0.76 1xagA1 LYS 71 H -0.11 0.27 -0.25 -0.55 8.42 7.77 1xagA1 LYS 71 HA 0.04 0.19 0.67 -0.75 4.32 4.47 1xagA1 LYS 71 HB2 -0.07 0.04 0.24 -0.04 1.87 2.04 1xagA1 LYS 71 HB3 -0.09 -0.20 0.32 -0.04 1.79 1.78 1xagA1 LYS 71 HG2 0.02 0.22 0.11 -0.04 1.46 1.76 1xagA1 LYS 71 HG3 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1xagA1 LYS 71 HD2 -0.05 -0.09 0.05 -0.04 1.69 1.57 1xagA1 LYS 71 HD3 -0.08 -0.10 0.02 -0.04 1.68 1.48 1xagA1 LYS 71 HE2 -0.14 -0.11 -0.06 -0.04 2.99 2.64 1xagA1 LYS 71 HE3 -0.11 0.29 -0.05 -0.04 2.99 3.08 1xagA1 THR 72 H -0.03 0.53 -0.03 -0.55 8.28 8.20 1xagA1 THR 72 HA -0.07 0.27 0.88 -0.75 4.39 4.71 1xagA1 THR 72 HB 0.06 -0.08 0.08 -0.04 4.32 4.35 1xagA1 THR 72 HG23 -0.02 0.04 -0.28 -0.04 1.22 0.93 1xagA1 PHE 73 H 0.12 0.24 0.15 -0.55 8.34 8.29 1xagA1 PHE 73 HA 0.21 0.14 0.41 -0.75 4.62 4.63 1xagA1 PHE 73 HB2 0.06 -0.06 0.18 -0.04 3.15 3.30 1xagA1 PHE 73 HB3 0.11 0.05 -0.02 -0.04 3.06 3.16 1xagA1 PHE 73 HD2 0.11 -0.02 0.05 -0.04 7.28 7.37 1xagA1 PHE 73 HE2 0.02 0.00 0.00 -0.04 7.38 7.37 1xagA1 PHE 73 HZ -0.02 0.05 -0.03 -0.04 7.32 7.27 1xagA1 GLU 74 H 0.22 0.13 -0.05 -0.55 8.60 8.35 1xagA1 GLU 74 HA 0.12 0.08 0.36 -0.75 4.29 4.10 1xagA1 GLU 74 HB2 0.06 -0.03 0.06 -0.04 2.09 2.14 1xagA1 GLU 74 HB3 0.04 0.07 -0.01 -0.04 1.99 2.05 1xagA1 GLU 74 HG2 0.04 0.07 0.02 -0.04 2.34 2.44 1xagA1 GLU 74 HG3 0.07 0.04 0.05 -0.04 2.34 2.45 1xagA1 GLN 75 H 0.07 0.09 -0.31 -0.55 8.47 7.78 1xagA1 GLN 75 HA 0.00 0.05 0.45 -0.75 4.36 4.10 1xagA1 GLN 75 HB2 -0.13 -0.03 0.12 -0.04 2.15 2.08 1xagA1 GLN 75 HB3 -0.14 0.17 0.16 -0.04 2.02 2.17 1xagA1 GLN 75 HG2 -0.55 -0.05 0.13 -0.04 2.40 1.89 1xagA1 GLN 75 HG3 -0.78 0.02 -0.04 -0.04 2.39 1.55 1xagA1 GLN 75 HE21 -0.08 0.05 0.04 -0.04 6.97 6.94 1xagA1 GLN 75 HE22 -0.04 -0.01 0.07 -0.04 7.69 7.67 1xagA1 TYR 76 H 0.37 0.34 -0.25 -0.55 8.29 8.20 1xagA1 TYR 76 HA 0.36 0.03 0.43 -0.75 4.56 4.63 1xagA1 TYR 76 HB2 0.26 -0.00 0.06 -0.04 3.06 3.34 1xagA1 TYR 76 HB3 0.18 0.10 0.29 -0.04 2.98 3.50 1xagA1 TYR 76 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.95 1xagA1 TYR 76 HE2 -0.43 0.04 -0.20 -0.04 6.85 6.23 1xagA1 GLN 77 H 0.19 0.72 0.06 -0.55 8.47 8.90 1xagA1 GLN 77 HA -0.25 0.04 0.42 -0.75 4.36 3.82 1xagA1 GLN 77 HB2 0.07 -0.02 0.04 -0.04 2.15 2.21 1xagA1 GLN 77 HB3 0.05 0.02 0.10 -0.04 2.02 2.14 1xagA1 GLN 77 HG2 -0.03 0.01 -0.23 -0.04 2.40 2.11 1xagA1 GLN 77 HG3 -0.06 0.00 0.01 -0.04 2.39 2.30 1xagA1 GLN 77 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 1xagA1 GLN 77 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 1xagA1 GLU 78 H 0.05 0.64 -0.07 -0.55 8.60 8.67 1xagA1 GLU 78 HA 0.02 0.01 0.37 -0.75 4.29 3.93 1xagA1 GLU 78 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 1xagA1 GLU 78 HB3 0.03 0.03 0.19 -0.04 1.99 2.19 1xagA1 GLU 78 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1xagA1 GLU 78 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1xagA1 THR 79 H 0.09 0.60 -0.15 -0.55 8.28 8.27 1xagA1 THR 79 HA 0.06 -0.00 0.34 -0.75 4.39 4.03 1xagA1 THR 79 HB 0.23 0.10 0.14 -0.04 4.32 4.75 1xagA1 THR 79 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 1xagA1 LEU 80 H -0.18 0.67 -0.12 -0.55 8.37 8.20 1xagA1 LEU 80 HA -0.24 -0.01 0.41 -0.75 4.35 3.76 1xagA1 LEU 80 HB2 -0.44 0.12 0.20 -0.04 1.64 1.48 1xagA1 LEU 80 HB3 -0.30 -0.03 -0.07 -0.04 1.64 1.20 1xagA1 LEU 80 HG -0.63 0.01 0.02 -0.04 1.64 1.00 1xagA1 LEU 80 HD13 -0.83 -0.01 -0.10 -0.04 0.93 -0.05 1xagA1 LEU 80 HD23 -0.31 -0.00 -0.01 -0.04 0.89 0.52 1xagA1 GLU 81 H -0.10 0.71 -0.05 -0.55 8.60 8.61 1xagA1 GLU 81 HA -0.08 -0.02 0.39 -0.75 4.29 3.83 1xagA1 GLU 81 HB2 -0.01 0.16 0.14 -0.04 2.09 2.33 1xagA1 GLU 81 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 1xagA1 GLU 81 HG2 -0.09 0.02 0.07 -0.04 2.34 2.29 1xagA1 GLU 81 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.18 1xagA1 TYR 82 H 0.09 0.52 -0.28 -0.55 8.29 8.07 1xagA1 TYR 82 HA 0.01 0.00 0.39 -0.75 4.56 4.21 1xagA1 TYR 82 HB2 -0.00 -0.00 0.06 -0.04 3.06 3.07 1xagA1 TYR 82 HB3 -0.04 0.10 0.16 -0.04 2.98 3.16 1xagA1 TYR 82 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 1xagA1 TYR 82 HE2 0.10 -0.01 -0.08 -0.04 6.85 6.82 1xagA1 ILE 83 H -0.06 0.62 -0.02 -0.55 8.25 8.24 1xagA1 ILE 83 HA -0.64 0.03 0.36 -0.75 4.18 3.17 1xagA1 ILE 83 HB -0.37 0.07 0.12 -0.04 1.89 1.67 1xagA1 ILE 83 HG12 -0.74 -0.05 -0.05 -0.04 1.49 0.61 1xagA1 ILE 83 HG13 -0.18 0.20 0.05 -0.04 1.21 1.24 1xagA1 ILE 83 HG23 -1.19 -0.02 -0.18 -0.04 0.93 -0.50 1xagA1 ILE 83 HD13 -0.38 -0.03 -0.10 -0.04 0.88 0.33 1xagA1 LEU 84 H -0.16 0.68 -0.10 -0.55 8.37 8.25 1xagA1 LEU 84 HA -0.09 -0.06 0.33 -0.75 4.35 3.78 1xagA1 LEU 84 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 1xagA1 LEU 84 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 1xagA1 LEU 84 HG -0.16 0.11 0.06 -0.04 1.64 1.61 1xagA1 LEU 84 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.64 1xagA1 LEU 84 HD23 -0.11 -0.04 0.00 -0.04 0.89 0.71 1xagA1 SER 85 H -0.06 0.46 -0.49 -0.55 8.46 7.82 1xagA1 SER 85 HA 0.04 -0.02 0.42 -0.75 4.49 4.18 1xagA1 SER 85 HB2 -0.12 -0.10 0.14 -0.04 3.95 3.84 1xagA1 SER 85 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 1xagA1 HIS 86 H 0.12 0.53 -0.63 -0.55 8.41 7.89 1xagA1 HIS 86 HA -0.11 0.10 0.67 -0.75 4.63 4.54 1xagA1 HIS 86 HB2 0.01 0.20 0.06 -0.04 3.26 3.49 1xagA1 HIS 86 HB3 0.06 -0.07 0.05 -0.04 3.20 3.20 1xagA1 HIS 86 HD2 -0.38 -0.01 -0.05 -0.04 6.97 6.49 1xagA1 HIS 86 HE1 -1.34 -0.06 -0.11 -0.04 7.75 6.19 1xagA1 HIS 87 H 0.27 0.46 -0.26 -0.55 8.41 8.34 1xagA1 HIS 87 HA -0.00 0.01 0.34 -0.75 4.63 4.22 1xagA1 HIS 87 HB2 0.02 0.14 -0.06 -0.04 3.26 3.32 1xagA1 HIS 87 HB3 0.01 -0.06 0.15 -0.04 3.20 3.26 1xagA1 HIS 87 HD2 -0.04 0.08 -0.13 -0.04 6.97 6.83 1xagA1 HIS 87 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 1xagA1 VAL 88 H 0.07 0.03 -0.13 -0.55 8.24 7.67 1xagA1 VAL 88 HA 0.15 0.12 0.34 -0.75 4.13 3.99 1xagA1 VAL 88 HB 0.10 -0.00 -0.00 -0.04 2.12 2.18 1xagA1 VAL 88 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 1xagA1 VAL 88 HG23 -0.04 -0.02 -0.21 -0.04 0.95 0.63 1xagA1 THR 89 H 0.11 0.09 0.11 -0.55 8.28 8.04 1xagA1 THR 89 HA 0.05 0.21 0.76 -0.75 4.39 4.66 1xagA1 THR 89 HB 0.11 -0.04 0.01 -0.04 4.32 4.35 1xagA1 THR 89 HG23 0.07 -0.04 0.12 -0.04 1.22 1.33 1xagA1 ARG 90 H 0.05 0.16 0.15 -0.55 8.46 8.27 1xagA1 ARG 90 HA 0.01 0.19 0.48 -0.75 4.34 4.27 1xagA1 ARG 90 HB2 0.04 -0.07 0.12 -0.04 1.90 1.95 1xagA1 ARG 90 HB3 0.01 0.13 0.14 -0.04 1.80 2.05 1xagA1 ARG 90 HG2 -0.01 0.16 0.06 -0.04 1.67 1.84 1xagA1 ARG 90 HG3 0.01 -0.10 0.08 -0.04 1.67 1.62 1xagA1 ARG 90 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1xagA1 ARG 90 HD3 0.02 -0.07 0.05 -0.04 3.22 3.17 1xagA1 ASN 91 H 0.12 -0.02 -0.29 -0.55 8.53 7.79 1xagA1 ASN 91 HA 0.34 0.24 0.74 -0.75 4.76 5.33 1xagA1 ASN 91 HB2 0.18 0.00 0.10 -0.04 2.88 3.12 1xagA1 ASN 91 HB3 0.16 -0.06 0.17 -0.04 2.79 3.02 1xagA1 ASN 91 HD21 0.12 0.46 0.24 -0.04 7.03 7.81 1xagA1 ASN 91 HD22 0.14 -0.07 0.13 -0.04 7.74 7.90 1xagA1 THR 92 H 0.12 0.31 -0.61 -0.55 8.28 7.55 1xagA1 THR 92 HA 0.17 0.14 0.83 -0.75 4.39 4.78 1xagA1 THR 92 HB 0.08 0.05 -0.03 -0.04 4.32 4.38 1xagA1 THR 92 HG23 0.28 -0.00 -0.14 -0.04 1.22 1.32 1xagA1 ALA 93 H 0.04 0.34 0.25 -0.55 8.40 8.48 1xagA1 ALA 93 HA -0.16 0.37 0.83 -0.75 4.34 4.63 1xagA1 ALA 93 HB3 -1.04 -0.01 -0.12 -0.04 1.41 0.20 1xagA1 ILE 94 H 0.06 0.87 0.32 -0.55 8.25 8.95 1xagA1 ILE 94 HA 0.13 0.17 0.99 -0.75 4.18 4.71 1xagA1 ILE 94 HB 0.09 -0.00 0.21 -0.04 1.89 2.15 1xagA1 ILE 94 HG12 -0.03 0.09 -0.09 -0.04 1.49 1.41 1xagA1 ILE 94 HG13 -0.14 -0.02 -0.13 -0.04 1.21 0.88 1xagA1 ILE 94 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1xagA1 ILE 94 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 1xagA1 ILE 95 H 0.10 0.59 0.22 -0.55 8.25 8.62 1xagA1 ILE 95 HA 0.05 0.23 0.97 -0.75 4.18 4.67 1xagA1 ILE 95 HB 0.04 -0.05 0.08 -0.04 1.89 1.92 1xagA1 ILE 95 HG12 0.04 -0.01 -0.20 -0.04 1.49 1.28 1xagA1 ILE 95 HG13 0.05 0.01 -0.30 -0.04 1.21 0.93 1xagA1 ILE 95 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 1xagA1 ILE 95 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 1xagA1 ALA 96 H 0.06 0.66 0.27 -0.55 8.40 8.84 1xagA1 ALA 96 HA 0.09 0.21 0.75 -0.75 4.34 4.64 1xagA1 ALA 96 HB3 0.20 -0.03 -0.03 -0.04 1.41 1.51 1xagA1 VAL 97 H -0.00 0.59 0.19 -0.55 8.24 8.47 1xagA1 VAL 97 HA -0.05 0.33 0.95 -0.75 4.13 4.60 1xagA1 VAL 97 HB -0.11 -0.06 0.13 -0.04 2.12 2.04 1xagA1 VAL 97 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 1xagA1 VAL 97 HG23 -0.12 0.04 -0.17 -0.04 0.95 0.66 1xagA1 GLY 98 H -0.10 0.66 0.18 -0.55 8.43 8.62 1xagA1 GLY 98 HA2 -0.07 0.02 0.30 -0.51 4.01 3.75 1xagA1 GLY 98 HA3 -0.01 -0.00 0.69 -0.51 4.01 4.17 1xagA1 GLY 99 H 0.02 0.06 0.17 -0.55 8.43 8.13 1xagA1 GLY 99 HA2 0.00 0.11 0.66 -0.51 4.01 4.27 1xagA1 GLY 99 HA3 0.03 -0.01 0.39 -0.51 4.01 3.91 1xagA1 GLY 100 H 0.02 0.09 0.11 -0.55 8.43 8.11 1xagA1 GLY 100 HA2 -0.00 0.21 0.27 -0.51 4.01 3.98 1xagA1 GLY 100 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86 1xagA1 ALA 101 H -0.00 -0.06 -0.30 -0.55 8.40 7.49 1xagA1 ALA 101 HA -0.03 0.18 0.35 -0.75 4.34 4.08 1xagA1 ALA 101 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 1xagA1 THR 102 H 0.02 -0.06 -0.22 -0.55 8.28 7.47 1xagA1 THR 102 HA 0.08 0.11 0.30 -0.75 4.39 4.13 1xagA1 THR 102 HB 0.02 -0.06 -0.06 -0.04 4.32 4.18 1xagA1 THR 102 HG23 0.06 0.08 -0.41 -0.04 1.22 0.91 1xagA1 GLY 103 H 0.04 0.47 -0.29 -0.55 8.43 8.11 1xagA1 GLY 103 HA2 0.18 0.05 0.23 -0.51 4.01 3.95 1xagA1 GLY 103 HA3 0.08 0.04 0.12 -0.51 4.01 3.74 1xagA1 ASP 104 H 0.03 0.67 -0.13 -0.55 8.40 8.42 1xagA1 ASP 104 HA -0.03 0.11 0.47 -0.75 4.63 4.42 1xagA1 ASP 104 HB2 -0.02 -0.02 0.21 -0.04 2.71 2.83 1xagA1 ASP 104 HB3 -0.09 0.18 0.09 -0.04 2.70 2.84 1xagA1 PHE 105 H 0.14 0.45 -0.11 -0.55 8.34 8.27 1xagA1 PHE 105 HA -0.04 0.05 0.34 -0.75 4.62 4.22 1xagA1 PHE 105 HB2 -0.05 -0.06 -0.06 -0.04 3.15 2.94 1xagA1 PHE 105 HB3 -0.03 0.01 0.07 -0.04 3.06 3.07 1xagA1 PHE 105 HD2 -0.01 -0.05 -0.10 -0.04 7.28 7.09 1xagA1 PHE 105 HE2 0.06 -0.04 -0.19 -0.04 7.38 7.17 1xagA1 PHE 105 HZ 0.01 0.15 -0.14 -0.04 7.32 7.30 1xagA1 ALA 106 H 0.12 0.68 -0.05 -0.55 8.40 8.61 1xagA1 ALA 106 HA -0.31 0.01 0.38 -0.75 4.34 3.66 1xagA1 ALA 106 HB3 0.11 -0.00 -0.02 -0.04 1.41 1.45 1xagA1 GLY 107 H -0.18 0.55 -0.39 -0.55 8.43 7.86 1xagA1 GLY 107 HA2 -1.85 0.02 0.37 -0.51 4.01 2.04 1xagA1 GLY 107 HA3 -0.50 0.15 0.25 -0.51 4.01 3.39 1xagA1 PHE 108 H -0.16 0.48 -0.14 -0.55 8.34 7.97 1xagA1 PHE 108 HA -0.33 0.06 0.24 -0.75 4.62 3.83 1xagA1 PHE 108 HB2 -0.32 -0.03 -0.02 -0.04 3.15 2.74 1xagA1 PHE 108 HB3 -0.42 0.10 -0.01 -0.04 3.06 2.69 1xagA1 PHE 108 HD2 -0.57 0.01 -0.18 -0.04 7.28 6.50 1xagA1 PHE 108 HE2 -0.60 0.04 -0.16 -0.04 7.38 6.62 1xagA1 PHE 108 HZ -0.23 0.00 -0.09 -0.04 7.32 6.96 1xagA1 VAL 109 H -0.39 0.37 -0.40 -0.55 8.24 7.26 1xagA1 VAL 109 HA -0.30 -0.00 0.36 -0.75 4.13 3.44 1xagA1 VAL 109 HB -0.38 0.16 0.12 -0.04 2.12 1.98 1xagA1 VAL 109 HG13 -0.27 -0.01 -0.19 -0.04 0.97 0.45 1xagA1 VAL 109 HG23 -0.58 0.03 -0.04 -0.04 0.95 0.32 1xagA1 ALA 110 H -0.45 0.55 -0.13 -0.55 8.40 7.82 1xagA1 ALA 110 HA -0.23 -0.02 0.31 -0.75 4.34 3.64 1xagA1 ALA 110 HB3 -0.32 0.04 0.00 -0.04 1.41 1.10 1xagA1 ALA 111 H -0.58 0.51 -0.33 -0.55 8.40 7.45 1xagA1 ALA 111 HA -1.84 0.07 0.33 -0.75 4.34 2.15 1xagA1 ALA 111 HB3 -0.53 -0.00 -0.06 -0.04 1.41 0.77 1xagA1 THR 112 H -0.42 0.29 -0.41 -0.55 8.28 7.20 1xagA1 THR 112 HA -0.23 0.22 0.85 -0.75 4.39 4.47 1xagA1 THR 112 HB -0.22 -0.11 -0.02 -0.04 4.32 3.93 1xagA1 THR 112 HG23 -0.52 0.02 -0.14 -0.04 1.22 0.54 1xagA1 LEU 113 H -0.28 0.57 -0.03 -0.55 8.37 8.08 1xagA1 LEU 113 HA -0.19 -0.07 0.36 -0.75 4.35 3.70 1xagA1 LEU 113 HB2 -0.24 0.14 0.08 -0.04 1.64 1.57 1xagA1 LEU 113 HB3 -0.18 0.05 0.02 -0.04 1.64 1.49 1xagA1 LEU 113 HG -0.14 0.03 -0.22 -0.04 1.64 1.27 1xagA1 LEU 113 HD13 -0.21 -0.03 -0.03 -0.04 0.93 0.62 1xagA1 LEU 113 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.47 1xagA1 LEU 114 H -0.12 0.08 0.18 -0.55 8.37 7.96 1xagA1 LEU 114 HA -0.07 -0.03 0.31 -0.75 4.35 3.81 1xagA1 LEU 114 HB2 -0.06 0.23 -0.12 -0.04 1.64 1.65 1xagA1 LEU 114 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.64 1xagA1 LEU 114 HG -0.07 -0.06 -0.37 -0.04 1.64 1.10 1xagA1 LEU 114 HD13 -0.02 0.04 -0.38 -0.04 0.93 0.53 1xagA1 LEU 114 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1xagA1 ARG 115 H -0.11 0.41 -0.33 -0.55 8.46 7.88 1xagA1 ARG 115 HA -0.09 -0.00 0.24 -0.75 4.34 3.74 1xagA1 ARG 115 HB2 -0.03 0.20 0.06 -0.04 1.90 2.09 1xagA1 ARG 115 HB3 -0.03 -0.05 0.17 -0.04 1.80 1.85 1xagA1 ARG 115 HG2 -0.05 -0.02 -0.04 -0.04 1.67 1.52 1xagA1 ARG 115 HG3 -0.04 -0.04 -0.31 -0.04 1.67 1.24 1xagA1 ARG 115 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 1xagA1 ARG 115 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1xagA1 GLY 116 H -0.12 0.60 -0.95 -0.55 8.43 7.42 1xagA1 GLY 116 HA2 -0.22 0.06 0.28 -0.51 4.01 3.62 1xagA1 GLY 116 HA3 0.03 0.07 0.80 -0.51 4.01 4.41 1xagA1 VAL 117 H -0.06 0.49 0.18 -0.55 8.24 8.30 1xagA1 VAL 117 HA -0.13 0.28 0.94 -0.75 4.13 4.46 1xagA1 VAL 117 HB -0.04 -0.03 0.07 -0.04 2.12 2.09 1xagA1 VAL 117 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.67 1xagA1 VAL 117 HG23 -0.07 0.05 -0.13 -0.04 0.95 0.76 1xagA1 HIS 118 H -0.12 0.59 0.30 -0.55 8.41 8.64 1xagA1 HIS 118 HA 0.06 0.08 0.62 -0.75 4.63 4.64 1xagA1 HIS 118 HB2 -0.54 0.11 0.22 -0.04 3.26 3.01 1xagA1 HIS 118 HB3 -0.20 -0.12 0.04 -0.04 3.20 2.88 1xagA1 HIS 118 HD2 0.14 0.04 -0.04 -0.04 6.97 7.07 1xagA1 HIS 118 HE1 0.15 -0.03 -0.02 -0.04 7.75 7.81 1xagA1 PHE 119 H 0.18 0.17 0.24 -0.55 8.34 8.38 1xagA1 PHE 119 HA -0.03 0.24 1.02 -0.75 4.62 5.09 1xagA1 PHE 119 HB2 0.14 0.11 -0.12 -0.04 3.15 3.25 1xagA1 PHE 119 HB3 0.02 -0.01 0.18 -0.04 3.06 3.21 1xagA1 PHE 119 HD2 0.00 0.24 0.01 -0.04 7.28 7.49 1xagA1 PHE 119 HE2 -0.03 -0.04 -0.14 -0.04 7.38 7.13 1xagA1 PHE 119 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 1xagA1 ILE 120 H -0.02 0.60 0.22 -0.55 8.25 8.51 1xagA1 ILE 120 HA -0.31 0.16 1.07 -0.75 4.18 4.34 1xagA1 ILE 120 HB -0.05 -0.06 0.06 -0.04 1.89 1.79 1xagA1 ILE 120 HG12 -0.08 -0.04 -0.28 -0.04 1.49 1.06 1xagA1 ILE 120 HG13 0.05 0.02 -0.15 -0.04 1.21 1.08 1xagA1 ILE 120 HG23 -0.10 -0.01 -0.27 -0.04 0.93 0.50 1xagA1 ILE 120 HD13 -0.33 0.01 -0.11 -0.04 0.88 0.41 1xagA1 GLN 121 H -0.40 0.73 0.40 -0.55 8.47 8.66 1xagA1 GLN 121 HA -0.35 0.04 0.81 -0.75 4.36 4.11 1xagA1 GLN 121 HB2 -0.26 0.09 0.39 -0.04 2.15 2.33 1xagA1 GLN 121 HB3 -0.18 -0.08 0.09 -0.04 2.02 1.81 1xagA1 GLN 121 HG2 -0.96 -0.01 -0.03 -0.04 2.40 1.36 1xagA1 GLN 121 HG3 -0.27 0.23 0.10 -0.04 2.39 2.41 1xagA1 GLN 121 HE21 0.15 -0.13 -0.16 -0.04 6.97 6.80 1xagA1 GLN 121 HE22 0.10 0.12 -0.08 -0.04 7.69 7.79 1xagA1 VAL 122 H -0.07 0.57 0.25 -0.55 8.24 8.44 1xagA1 VAL 122 HA 0.05 0.38 1.04 -0.75 4.13 4.84 1xagA1 VAL 122 HB 0.01 0.04 0.08 -0.04 2.12 2.20 1xagA1 VAL 122 HG13 0.17 -0.03 -0.01 -0.04 0.97 1.07 1xagA1 VAL 122 HG23 0.06 0.00 -0.26 -0.04 0.95 0.70 1xagA1 PRO 123 HA -0.11 0.09 0.53 -0.51 4.44 4.43 1xagA1 PRO 123 HB2 -0.55 -0.03 -0.07 -0.04 2.28 1.59 1xagA1 PRO 123 HB3 -0.38 -0.06 -0.07 -0.04 2.02 1.47 1xagA1 PRO 123 HG2 -0.35 0.07 -0.14 -0.04 2.03 1.56 1xagA1 PRO 123 HG3 -0.19 0.01 -0.05 -0.04 2.03 1.75 1xagA1 PRO 123 HD2 0.04 0.36 -0.09 -0.04 3.68 3.95 1xagA1 PRO 123 HD3 -0.06 0.20 -0.75 -0.04 3.65 3.00 1xagA1 THR 124 H -0.10 0.15 0.16 -0.55 8.28 7.93 1xagA1 THR 124 HA -0.32 0.25 0.83 -0.75 4.39 4.39 1xagA1 THR 124 HB -0.63 0.05 0.09 -0.04 4.32 3.79 1xagA1 THR 124 HG23 -1.14 0.08 -0.14 -0.04 1.22 -0.02 1xagA1 THR 125 H 0.05 0.11 0.02 -0.55 8.28 7.91 1xagA1 THR 125 HA 0.13 0.31 0.79 -0.75 4.39 4.88 1xagA1 THR 125 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 1xagA1 THR 125 HG23 0.11 -0.44 -0.06 -0.04 1.22 0.80 1xagA1 ILE 126 H 0.15 0.18 0.12 -0.55 8.25 8.15 1xagA1 ILE 126 HA 0.26 0.21 0.46 -0.75 4.18 4.35 1xagA1 ILE 126 HB 0.13 -0.11 0.16 -0.04 1.89 2.02 1xagA1 ILE 126 HG12 0.11 0.05 -0.02 -0.04 1.49 1.58 1xagA1 ILE 126 HG13 0.12 -0.02 0.00 -0.04 1.21 1.27 1xagA1 ILE 126 HG23 0.12 0.06 -0.25 -0.04 0.93 0.82 1xagA1 ILE 126 HD13 0.05 0.03 -0.01 -0.04 0.88 0.90 1xagA1 LEU 127 H 0.16 0.05 0.09 -0.55 8.37 8.13 1xagA1 LEU 127 HA 0.26 0.24 0.45 -0.75 4.35 4.55 1xagA1 LEU 127 HB2 0.15 -0.01 0.13 -0.04 1.64 1.86 1xagA1 LEU 127 HB3 0.13 -0.13 0.06 -0.04 1.64 1.65 1xagA1 LEU 127 HG 0.16 0.11 0.09 -0.04 1.64 1.96 1xagA1 LEU 127 HD13 0.20 -0.00 -0.12 -0.04 0.93 0.98 1xagA1 LEU 127 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.91 1xagA1 ALA 128 H 0.11 -0.03 -0.59 -0.55 8.40 7.34 1xagA1 ALA 128 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 1xagA1 ALA 128 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1xagA1 HIS 129 H 0.29 0.55 -0.65 -0.55 8.41 8.06 1xagA1 HIS 129 HA -0.26 0.08 0.42 -0.75 4.63 4.11 1xagA1 HIS 129 HB2 0.33 0.00 0.04 -0.04 3.26 3.60 1xagA1 HIS 129 HB3 0.33 0.07 0.11 -0.04 3.20 3.66 1xagA1 HIS 129 HD2 0.20 0.02 -0.15 -0.04 6.97 7.00 1xagA1 HIS 129 HE1 0.11 -0.17 -0.18 -0.04 7.75 7.47 1xagA1 ASP 130 H -0.30 0.37 -0.07 -0.55 8.40 7.85 1xagA1 ASP 130 HA -0.18 0.20 0.61 -0.75 4.63 4.51 1xagA1 ASP 130 HB2 -0.40 -0.01 0.01 -0.04 2.71 2.27 1xagA1 ASP 130 HB3 -0.15 0.01 0.20 -0.04 2.70 2.71 1xagA1 SER 131 H -0.05 0.04 0.03 -0.55 8.46 7.94 1xagA1 SER 131 HA -0.01 0.23 0.33 -0.75 4.49 4.28 1xagA1 SER 131 HB2 -0.01 0.11 0.03 -0.04 3.95 4.03 1xagA1 SER 131 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 1xagA1 SER 132 H -0.08 0.36 -0.33 -0.55 8.46 7.87 1xagA1 SER 132 HA -0.04 0.08 0.44 -0.75 4.49 4.21 1xagA1 SER 132 HB2 -0.12 -0.02 0.07 -0.04 3.95 3.84 1xagA1 SER 132 HB3 -0.13 -0.16 0.03 -0.04 3.93 3.62 1xagA1 VAL 133 H -0.01 0.35 -0.63 -0.55 8.24 7.40 1xagA1 VAL 133 HA 0.12 0.12 0.86 -0.75 4.13 4.47 1xagA1 VAL 133 HB 0.03 0.12 0.04 -0.04 2.12 2.28 1xagA1 VAL 133 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 1xagA1 VAL 133 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 1xagA1 GLY 134 H 0.24 0.15 0.07 -0.55 8.43 8.34 1xagA1 GLY 134 HA2 0.18 0.01 0.30 -0.51 4.01 3.99 1xagA1 GLY 134 HA3 0.11 0.24 0.88 -0.51 4.01 4.72 1xagA1 GLY 135 H 0.07 0.14 -0.21 -0.55 8.43 7.88 1xagA1 GLY 135 HA2 0.06 0.23 0.20 -0.51 4.01 4.00 1xagA1 GLY 135 HA3 0.11 0.01 0.12 -0.51 4.01 3.74 1xagA1 LYS 136 H 0.01 0.05 -0.72 -0.55 8.42 7.20 1xagA1 LYS 136 HA -0.36 0.19 0.61 -0.75 4.32 4.01 1xagA1 LYS 136 HB2 -0.08 -0.05 0.02 -0.04 1.87 1.72 1xagA1 LYS 136 HB3 -0.21 -0.05 -0.12 -0.04 1.79 1.37 1xagA1 LYS 136 HG2 -0.78 0.04 -0.05 -0.04 1.46 0.63 1xagA1 LYS 136 HG3 -0.09 0.08 -0.03 -0.04 1.46 1.39 1xagA1 LYS 136 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.47 1xagA1 LYS 136 HD3 -0.17 -0.03 -0.10 -0.04 1.68 1.35 1xagA1 LYS 136 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.89 1xagA1 LYS 136 HE3 0.14 0.03 -0.06 -0.04 2.99 3.06 1xagA1 VAL 137 H -0.24 0.65 0.43 -0.55 8.24 8.52 1xagA1 VAL 137 HA -0.12 0.04 0.77 -0.75 4.13 4.06 1xagA1 VAL 137 HB -0.13 0.03 0.08 -0.04 2.12 2.07 1xagA1 VAL 137 HG13 0.01 0.01 -0.40 -0.04 0.97 0.54 1xagA1 VAL 137 HG23 -0.08 0.05 -0.24 -0.04 0.95 0.64 1xagA1 GLY 138 H -0.20 0.25 0.16 -0.55 8.43 8.10 1xagA1 GLY 138 HA2 -0.86 -0.01 0.33 -0.51 4.01 2.96 1xagA1 GLY 138 HA3 -0.50 0.27 0.82 -0.51 4.01 4.09 1xagA1 ILE 139 H -0.56 0.73 0.28 -0.55 8.25 8.15 1xagA1 ILE 139 HA -0.17 0.08 0.85 -0.75 4.18 4.17 1xagA1 ILE 139 HB -0.21 0.01 -0.36 -0.04 1.89 1.29 1xagA1 ILE 139 HG12 -0.65 0.03 -0.12 -0.04 1.49 0.70 1xagA1 ILE 139 HG13 -0.59 0.06 -0.29 -0.04 1.21 0.35 1xagA1 ILE 139 HG23 -0.00 -0.00 -0.30 -0.04 0.93 0.58 1xagA1 ILE 139 HD13 -0.80 -0.03 -0.24 -0.04 0.88 -0.24 1xagA1 ASN 140 H -0.16 0.58 0.26 -0.55 8.53 8.66 1xagA1 ASN 140 HA -0.23 -0.02 0.87 -0.75 4.76 4.63 1xagA1 ASN 140 HB2 0.00 0.11 0.11 -0.04 2.88 3.06 1xagA1 ASN 140 HB3 -0.13 0.10 0.11 -0.04 2.79 2.83 1xagA1 ASN 140 HD21 -0.04 -0.13 0.06 -0.04 7.03 6.88 1xagA1 ASN 140 HD22 0.03 0.13 0.07 -0.04 7.74 7.93 1xagA1 SER 141 H -0.26 0.69 0.33 -0.55 8.46 8.68 1xagA1 SER 141 HA 0.02 0.15 0.83 -0.75 4.49 4.74 1xagA1 SER 141 HB2 -0.04 0.09 -0.06 -0.04 3.95 3.90 1xagA1 SER 141 HB3 -0.13 0.12 0.04 -0.04 3.93 3.93 1xagA1 LYS 142 H 0.08 0.19 0.16 -0.55 8.42 8.30 1xagA1 LYS 142 HA 0.21 0.10 0.42 -0.75 4.32 4.29 1xagA1 LYS 142 HB2 0.06 0.02 0.07 -0.04 1.87 1.98 1xagA1 LYS 142 HB3 0.10 0.06 0.08 -0.04 1.79 1.99 1xagA1 LYS 142 HG2 0.11 -0.06 0.12 -0.04 1.46 1.58 1xagA1 LYS 142 HG3 0.07 0.04 0.05 -0.04 1.46 1.58 1xagA1 LYS 142 HD2 0.11 0.05 0.04 -0.04 1.69 1.84 1xagA1 LYS 142 HD3 0.14 -0.02 -0.03 -0.04 1.68 1.73 1xagA1 LYS 142 HE2 0.07 0.01 0.00 -0.04 2.99 3.03 1xagA1 LYS 142 HE3 0.10 -0.05 0.02 -0.04 2.99 3.02 1xagA1 GLN 143 H -0.02 -0.03 -0.37 -0.55 8.47 7.50 1xagA1 GLN 143 HA 0.04 0.18 0.59 -0.75 4.36 4.41 1xagA1 GLN 143 HB2 -0.05 0.02 -0.06 -0.04 2.15 2.02 1xagA1 GLN 143 HB3 -0.05 0.09 0.08 -0.04 2.02 2.10 1xagA1 GLN 143 HG2 -0.00 -0.18 -0.03 -0.04 2.40 2.15 1xagA1 GLN 143 HG3 -0.02 0.06 -0.02 -0.04 2.39 2.36 1xagA1 GLN 143 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 1xagA1 GLN 143 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1xagA1 GLY 144 H -0.41 0.39 -0.33 -0.55 8.43 7.53 1xagA1 GLY 144 HA2 -0.83 -0.00 0.24 -0.51 4.01 2.91 1xagA1 GLY 144 HA3 -0.24 0.27 0.73 -0.51 4.01 4.27 1xagA1 LYS 145 H -0.38 0.16 0.10 -0.55 8.42 7.75 1xagA1 LYS 145 HA -0.32 -0.04 0.48 -0.75 4.32 3.68 1xagA1 LYS 145 HB2 -0.57 0.04 0.09 -0.04 1.87 1.39 1xagA1 LYS 145 HB3 -0.61 0.02 -0.06 -0.04 1.79 1.09 1xagA1 LYS 145 HG2 -0.10 0.00 0.09 -0.04 1.46 1.41 1xagA1 LYS 145 HG3 -0.15 -0.00 0.10 -0.04 1.46 1.37 1xagA1 LYS 145 HD2 -0.07 0.00 0.02 -0.04 1.69 1.59 1xagA1 LYS 145 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1xagA1 LYS 145 HE2 -0.20 -0.01 -0.05 -0.04 2.99 2.69 1xagA1 LYS 145 HE3 -0.36 0.08 -0.06 -0.04 2.99 2.61 1xagA1 ASN 146 H -0.26 0.02 0.03 -0.55 8.53 7.76 1xagA1 ASN 146 HA -0.27 0.22 0.18 -0.75 4.76 4.14 1xagA1 ASN 146 HB2 -0.21 0.09 -0.13 -0.04 2.88 2.58 1xagA1 ASN 146 HB3 -0.22 0.08 -0.04 -0.04 2.79 2.57 1xagA1 ASN 146 HD21 -0.16 -0.09 -0.15 -0.04 7.03 6.59 1xagA1 ASN 146 HD22 -0.10 0.08 -0.17 -0.04 7.74 7.50 1xagA1 LEU 147 H -0.24 0.03 -0.05 -0.55 8.37 7.56 1xagA1 LEU 147 HA -0.15 0.24 0.69 -0.75 4.35 4.37 1xagA1 LEU 147 HB2 -0.16 -0.11 -0.05 -0.04 1.64 1.27 1xagA1 LEU 147 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.41 1xagA1 LEU 147 HG -0.08 0.03 -0.07 -0.04 1.64 1.48 1xagA1 LEU 147 HD13 -0.12 0.12 -0.27 -0.04 0.93 0.62 1xagA1 LEU 147 HD23 -0.13 0.00 -0.32 -0.04 0.89 0.40 1xagA1 ILE 148 H -0.32 0.32 -0.01 -0.55 8.25 7.69 1xagA1 ILE 148 HA -0.22 0.22 0.84 -0.75 4.18 4.28 1xagA1 ILE 148 HB -0.54 -0.09 -0.01 -0.04 1.89 1.20 1xagA1 ILE 148 HG12 0.11 -0.03 -0.08 -0.04 1.49 1.46 1xagA1 ILE 148 HG13 -0.01 0.14 -0.17 -0.04 1.21 1.13 1xagA1 ILE 148 HG23 -0.24 0.02 -0.07 -0.04 0.93 0.60 1xagA1 ILE 148 HD13 -0.17 -0.05 -0.28 -0.04 0.88 0.33 1xagA1 GLY 149 H -0.39 0.30 0.10 -0.55 8.43 7.89 1xagA1 GLY 149 HA2 -1.51 -0.08 0.31 -0.51 4.01 2.22 1xagA1 GLY 149 HA3 -0.58 0.26 0.67 -0.51 4.01 3.85 1xagA1 ALA 150 H -0.33 0.65 0.32 -0.55 8.40 8.48 1xagA1 ALA 150 HA -0.06 0.05 0.40 -0.75 4.34 3.97 1xagA1 ALA 150 HB3 0.06 0.06 -0.14 -0.04 1.41 1.36 1xagA1 PHE 151 H 0.23 0.21 0.09 -0.55 8.34 8.32 1xagA1 PHE 151 HA 0.02 0.19 0.61 -0.75 4.62 4.68 1xagA1 PHE 151 HB2 0.00 -0.03 0.16 -0.04 3.15 3.24 1xagA1 PHE 151 HB3 -0.00 0.02 -0.04 -0.04 3.06 2.99 1xagA1 PHE 151 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.21 1xagA1 PHE 151 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.32 1xagA1 PHE 151 HZ -0.02 0.03 -0.14 -0.04 7.32 7.14 1xagA1 TYR 152 H 0.15 0.85 0.08 -0.55 8.29 8.82 1xagA1 TYR 152 HA 0.03 0.12 0.81 -0.75 4.56 4.77 1xagA1 TYR 152 HB2 -0.01 -0.06 -0.33 -0.04 3.06 2.62 1xagA1 TYR 152 HB3 -0.04 -0.03 -0.04 -0.04 2.98 2.83 1xagA1 TYR 152 HD2 -0.04 -0.05 -0.09 -0.04 7.15 6.93 1xagA1 TYR 152 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.72 1xagA1 ARG 153 H -0.21 0.14 0.04 -0.55 8.46 7.88 1xagA1 ARG 153 HA -0.16 -0.04 0.42 -0.75 4.34 3.82 1xagA1 ARG 153 HB2 -0.15 0.01 0.09 -0.04 1.90 1.80 1xagA1 ARG 153 HB3 -0.05 0.10 0.01 -0.04 1.80 1.81 1xagA1 ARG 153 HG2 0.09 -0.07 -0.03 -0.04 1.67 1.62 1xagA1 ARG 153 HG3 -0.08 -0.05 0.02 -0.04 1.67 1.52 1xagA1 ARG 153 HD2 -0.03 0.07 0.08 -0.04 3.22 3.29 1xagA1 ARG 153 HD3 0.20 0.01 0.08 -0.04 3.22 3.47 1xagA1 PRO 154 HA 0.02 0.07 0.54 -0.51 4.44 4.56 1xagA1 PRO 154 HB2 -0.50 0.06 0.13 -0.04 2.28 1.93 1xagA1 PRO 154 HB3 -0.49 -0.02 0.08 -0.04 2.02 1.54 1xagA1 PRO 154 HG2 -1.17 -0.01 -0.13 -0.04 2.03 0.69 1xagA1 PRO 154 HG3 -0.50 0.08 0.04 -0.04 2.03 1.61 1xagA1 PRO 154 HD2 -1.02 -0.02 0.19 -0.04 3.68 2.79 1xagA1 PRO 154 HD3 -0.24 0.12 0.21 -0.04 3.65 3.69 1xagA1 THR 155 H -0.10 0.85 0.49 -0.55 8.28 8.97 1xagA1 THR 155 HA 0.05 0.14 0.57 -0.75 4.39 4.39 1xagA1 THR 155 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1xagA1 THR 155 HG23 0.21 -0.00 -0.06 -0.04 1.22 1.32 1xagA1 ALA 156 H -0.21 0.28 0.26 -0.55 8.40 8.18 1xagA1 ALA 156 HA 0.05 0.22 0.60 -0.75 4.34 4.46 1xagA1 ALA 156 HB3 -0.24 -0.00 -0.05 -0.04 1.41 1.08 1xagA1 VAL 157 H 0.04 0.64 0.28 -0.55 8.24 8.65 1xagA1 VAL 157 HA -0.08 0.13 1.05 -0.75 4.13 4.47 1xagA1 VAL 157 HB 0.08 -0.04 0.25 -0.04 2.12 2.36 1xagA1 VAL 157 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 1xagA1 VAL 157 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 1xagA1 ILE 158 H 0.03 0.84 0.27 -0.55 8.25 8.85 1xagA1 ILE 158 HA 0.29 0.13 0.97 -0.75 4.18 4.81 1xagA1 ILE 158 HB 0.14 0.03 0.14 -0.04 1.89 2.16 1xagA1 ILE 158 HG12 0.29 0.02 -0.14 -0.04 1.49 1.63 1xagA1 ILE 158 HG13 0.10 -0.04 -0.28 -0.04 1.21 0.95 1xagA1 ILE 158 HG23 0.27 -0.05 -0.24 -0.04 0.93 0.87 1xagA1 ILE 158 HD13 0.17 -0.01 -0.23 -0.04 0.88 0.77 1xagA1 TYR 159 H 0.33 0.92 0.27 -0.55 8.29 9.25 1xagA1 TYR 159 HA 0.13 0.17 0.83 -0.75 4.56 4.95 1xagA1 TYR 159 HB2 0.10 0.05 -0.09 -0.04 3.06 3.08 1xagA1 TYR 159 HB3 0.11 -0.02 0.31 -0.04 2.98 3.33 1xagA1 TYR 159 HD2 0.11 0.10 -0.11 -0.04 7.15 7.22 1xagA1 TYR 159 HE2 0.14 -0.02 -0.22 -0.04 6.85 6.71 1xagA1 ASP 160 H 0.40 0.37 0.04 -0.55 8.40 8.66 1xagA1 ASP 160 HA 0.06 0.31 0.94 -0.75 4.63 5.18 1xagA1 ASP 160 HB2 0.12 0.04 -0.05 -0.04 2.71 2.77 1xagA1 ASP 160 HB3 0.14 0.15 0.20 -0.04 2.70 3.15 1xagA1 LEU 161 H -0.24 0.48 0.05 -0.55 8.37 8.11 1xagA1 LEU 161 HA -0.23 0.08 0.19 -0.75 4.35 3.64 1xagA1 LEU 161 HB2 -1.29 -0.05 -0.09 -0.04 1.64 0.17 1xagA1 LEU 161 HB3 -0.55 0.02 0.02 -0.04 1.64 1.09 1xagA1 LEU 161 HG -0.41 0.12 -0.08 -0.04 1.64 1.23 1xagA1 LEU 161 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.55 1xagA1 LEU 161 HD23 -0.61 0.00 -0.10 -0.04 0.89 0.14 1xagA1 ASP 162 H -0.07 -0.08 -0.44 -0.55 8.40 7.26 1xagA1 ASP 162 HA 0.15 0.10 0.43 -0.75 4.63 4.56 1xagA1 ASP 162 HB2 -0.13 -0.03 0.08 -0.04 2.71 2.59 1xagA1 ASP 162 HB3 -0.03 0.11 0.02 -0.04 2.70 2.75 1xagA1 PHE 163 H 0.08 0.55 -0.10 -0.55 8.34 8.32 1xagA1 PHE 163 HA 0.06 0.05 0.35 -0.75 4.62 4.33 1xagA1 PHE 163 HB2 0.06 0.17 0.08 -0.04 3.15 3.42 1xagA1 PHE 163 HB3 0.09 0.03 -0.04 -0.04 3.06 3.10 1xagA1 PHE 163 HD2 -0.20 0.03 0.10 -0.04 7.28 7.17 1xagA1 PHE 163 HE2 -0.78 0.01 -0.03 -0.04 7.38 6.54 1xagA1 PHE 163 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1xagA1 LEU 164 H 0.17 0.40 -0.48 -0.55 8.37 7.91 1xagA1 LEU 164 HA 0.18 0.01 0.39 -0.75 4.35 4.18 1xagA1 LEU 164 HB2 0.10 0.15 0.05 -0.04 1.64 1.90 1xagA1 LEU 164 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 1xagA1 LEU 164 HG 0.06 0.02 -0.08 -0.04 1.64 1.61 1xagA1 LEU 164 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1xagA1 LEU 164 HD23 0.22 0.01 -0.45 -0.04 0.89 0.62 1xagA1 LYS 165 H 0.14 0.34 -0.16 -0.55 8.42 8.19 1xagA1 LYS 165 HA 0.09 0.07 0.33 -0.75 4.32 4.06 1xagA1 LYS 165 HB2 0.11 0.08 0.07 -0.04 1.87 2.09 1xagA1 LYS 165 HB3 0.07 -0.00 0.11 -0.04 1.79 1.93 1xagA1 LYS 165 HG2 0.10 -0.00 0.07 -0.04 1.46 1.59 1xagA1 LYS 165 HG3 0.13 0.01 0.16 -0.04 1.46 1.73 1xagA1 LYS 165 HD2 0.08 0.01 0.09 -0.04 1.69 1.82 1xagA1 LYS 165 HD3 0.06 0.02 0.05 -0.04 1.68 1.76 1xagA1 LYS 165 HE2 0.08 0.02 0.02 -0.04 2.99 3.07 1xagA1 LYS 165 HE3 0.18 -0.10 0.02 -0.04 2.99 3.05 1xagA1 THR 166 H 0.17 0.22 -0.60 -0.55 8.28 7.52 1xagA1 THR 166 HA 0.01 0.21 0.81 -0.75 4.39 4.66 1xagA1 THR 166 HB -0.13 -0.06 0.12 -0.04 4.32 4.20 1xagA1 THR 166 HG23 0.11 0.00 -0.07 -0.04 1.22 1.22 1xagA1 LEU 167 H 0.10 0.55 -0.04 -0.55 8.37 8.43 1xagA1 LEU 167 HA 0.05 -0.03 0.54 -0.75 4.35 4.15 1xagA1 LEU 167 HB2 0.08 0.15 0.16 -0.04 1.64 2.00 1xagA1 LEU 167 HB3 0.07 -0.14 0.03 -0.04 1.64 1.56 1xagA1 LEU 167 HG 0.14 0.19 0.19 -0.04 1.64 2.12 1xagA1 LEU 167 HD13 0.11 -0.06 0.02 -0.04 0.93 0.96 1xagA1 LEU 167 HD23 0.12 -0.02 0.09 -0.04 0.89 1.05 1xagA1 PRO 168 HA 0.04 0.22 0.51 -0.51 4.44 4.71 1xagA1 PRO 168 HB2 0.04 -0.24 0.08 -0.04 2.28 2.12 1xagA1 PRO 168 HB3 0.02 0.10 0.19 -0.04 2.02 2.29 1xagA1 PRO 168 HG2 0.00 -0.02 0.13 -0.04 2.03 2.11 1xagA1 PRO 168 HG3 -0.04 0.22 0.14 -0.04 2.03 2.30 1xagA1 PRO 168 HD2 0.04 -0.13 0.25 -0.04 3.68 3.80 1xagA1 PRO 168 HD3 -0.00 0.28 0.35 -0.04 3.65 4.24 1xagA1 PHE 169 H 0.17 0.22 0.20 -0.55 8.34 8.38 1xagA1 PHE 169 HA -0.04 0.17 0.40 -0.75 4.62 4.40 1xagA1 PHE 169 HB2 -0.04 0.10 0.17 -0.04 3.15 3.34 1xagA1 PHE 169 HB3 -0.04 -0.01 0.11 -0.04 3.06 3.07 1xagA1 PHE 169 HD2 -0.08 0.02 0.00 -0.04 7.28 7.18 1xagA1 PHE 169 HE2 -0.17 0.04 0.04 -0.04 7.38 7.25 1xagA1 PHE 169 HZ -0.21 0.24 0.16 -0.04 7.32 7.47 1xagA1 LYS 170 H 0.08 0.15 -0.06 -0.55 8.42 8.03 1xagA1 LYS 170 HA -0.02 0.14 0.39 -0.75 4.32 4.08 1xagA1 LYS 170 HB2 0.03 0.10 0.14 -0.04 1.87 2.10 1xagA1 LYS 170 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1xagA1 LYS 170 HG2 -0.06 -0.11 -0.13 -0.04 1.46 1.12 1xagA1 LYS 170 HG3 -0.07 0.05 0.09 -0.04 1.46 1.49 1xagA1 LYS 170 HD2 -0.02 0.08 0.05 -0.04 1.69 1.76 1xagA1 LYS 170 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1xagA1 LYS 170 HE2 -0.12 -0.11 0.04 -0.04 2.99 2.76 1xagA1 LYS 170 HE3 -0.14 0.03 0.06 -0.04 2.99 2.91 1xagA1 GLN 171 H 0.02 0.25 -0.39 -0.55 8.47 7.79 1xagA1 GLN 171 HA 0.06 -0.05 0.57 -0.75 4.36 4.18 1xagA1 GLN 171 HB2 0.05 0.29 0.10 -0.04 2.15 2.54 1xagA1 GLN 171 HB3 0.07 -0.13 0.09 -0.04 2.02 2.01 1xagA1 GLN 171 HG2 0.05 0.01 0.05 -0.04 2.40 2.47 1xagA1 GLN 171 HG3 0.08 0.06 0.08 -0.04 2.39 2.58 1xagA1 GLN 171 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 1xagA1 GLN 171 HE22 0.05 0.09 -0.01 -0.04 7.69 7.78 1xagA1 ILE 172 H -0.07 0.45 -0.13 -0.55 8.25 7.94 1xagA1 ILE 172 HA -0.02 -0.04 0.41 -0.75 4.18 3.77 1xagA1 ILE 172 HB -0.30 0.10 0.14 -0.04 1.89 1.79 1xagA1 ILE 172 HG12 0.04 -0.09 -0.03 -0.04 1.49 1.37 1xagA1 ILE 172 HG13 0.04 0.24 -0.12 -0.04 1.21 1.34 1xagA1 ILE 172 HG23 -0.11 0.00 -0.18 -0.04 0.93 0.61 1xagA1 ILE 172 HD13 0.18 0.04 -0.08 -0.04 0.88 0.98 1xagA1 LEU 173 H -0.41 0.58 -0.25 -0.55 8.37 7.75 1xagA1 LEU 173 HA -0.43 0.12 0.38 -0.75 4.35 3.67 1xagA1 LEU 173 HB2 -0.28 0.08 0.13 -0.04 1.64 1.52 1xagA1 LEU 173 HB3 -1.04 -0.05 -0.09 -0.04 1.64 0.42 1xagA1 LEU 173 HG -1.40 0.15 -0.07 -0.04 1.64 0.27 1xagA1 LEU 173 HD13 -0.44 -0.02 -0.16 -0.04 0.93 0.27 1xagA1 LEU 173 HD23 -1.23 0.04 -0.15 -0.04 0.89 -0.48 1xagA1 SER 174 H 0.12 0.54 -0.02 -0.55 8.46 8.55 1xagA1 SER 174 HA 0.26 -0.09 0.34 -0.75 4.49 4.24 1xagA1 SER 174 HB2 0.24 0.18 0.21 -0.04 3.95 4.54 1xagA1 SER 174 HB3 0.13 0.08 0.26 -0.04 3.93 4.36 1xagA1 GLY 175 H 0.08 0.87 -0.08 -0.55 8.43 8.76 1xagA1 GLY 175 HA2 0.14 -0.08 0.46 -0.51 4.01 4.02 1xagA1 GLY 175 HA3 0.13 -0.09 0.36 -0.51 4.01 3.89 1xagA1 TYR 176 H 0.14 0.43 -0.44 -0.55 8.29 7.87 1xagA1 TYR 176 HA 0.01 0.01 0.49 -0.75 4.56 4.32 1xagA1 TYR 176 HB2 -0.14 0.17 0.14 -0.04 3.06 3.18 1xagA1 TYR 176 HB3 -0.03 0.10 0.11 -0.04 2.98 3.12 1xagA1 TYR 176 HD2 -0.08 -0.01 -0.04 -0.04 7.15 6.99 1xagA1 TYR 176 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1xagA1 ALA 177 H 0.09 0.37 -0.27 -0.55 8.40 8.04 1xagA1 ALA 177 HA -0.06 0.06 0.34 -0.75 4.34 3.92 1xagA1 ALA 177 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 1xagA1 GLU 178 H 0.05 0.15 -0.31 -0.55 8.60 7.95 1xagA1 GLU 178 HA -0.07 0.12 0.40 -0.75 4.29 3.99 1xagA1 GLU 178 HB2 0.23 0.06 0.13 -0.04 2.09 2.46 1xagA1 GLU 178 HB3 0.02 0.06 -0.02 -0.04 1.99 2.00 1xagA1 GLU 178 HG2 0.08 -0.10 0.05 -0.04 2.34 2.34 1xagA1 GLU 178 HG3 0.07 -0.01 0.07 -0.04 2.34 2.42 1xagA1 VAL 179 H 0.08 0.22 -0.15 -0.55 8.24 7.84 1xagA1 VAL 179 HA 0.23 0.06 0.36 -0.75 4.13 4.02 1xagA1 VAL 179 HB -0.14 0.07 0.14 -0.04 2.12 2.15 1xagA1 VAL 179 HG13 0.20 0.03 -0.16 -0.04 0.97 1.00 1xagA1 VAL 179 HG23 -0.03 0.04 0.01 -0.04 0.95 0.94 1xagA1 TYR 180 H -0.30 0.74 -0.08 -0.55 8.29 8.10 1xagA1 TYR 180 HA -0.11 0.02 0.36 -0.75 4.56 4.08 1xagA1 TYR 180 HB2 -0.83 0.03 0.05 -0.04 3.06 2.28 1xagA1 TYR 180 HB3 -0.26 0.09 0.09 -0.04 2.98 2.86 1xagA1 TYR 180 HD2 0.09 0.02 -0.08 -0.04 7.15 7.13 1xagA1 TYR 180 HE2 0.17 0.02 -0.06 -0.04 6.85 6.94 1xagA1 LYS 181 H -0.01 0.58 -0.21 -0.55 8.42 8.22 1xagA1 LYS 181 HA -0.09 -0.05 0.35 -0.75 4.32 3.77 1xagA1 LYS 181 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1xagA1 LYS 181 HB3 -0.17 0.14 0.14 -0.04 1.79 1.86 1xagA1 LYS 181 HG2 -0.05 -0.06 -0.14 -0.04 1.46 1.17 1xagA1 LYS 181 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1xagA1 LYS 181 HD2 -0.01 0.12 -0.01 -0.04 1.69 1.75 1xagA1 LYS 181 HD3 0.11 -0.09 -0.04 -0.04 1.68 1.63 1xagA1 LYS 181 HE2 -0.40 0.01 -0.01 -0.04 2.99 2.55 1xagA1 LYS 181 HE3 -0.11 -0.05 -0.10 -0.04 2.99 2.69 1xagA1 HIS 182 H -0.01 0.52 -0.33 -0.55 8.41 8.04 1xagA1 HIS 182 HA 0.04 0.03 0.46 -0.75 4.63 4.40 1xagA1 HIS 182 HB2 0.14 0.19 0.16 -0.04 3.26 3.71 1xagA1 HIS 182 HB3 0.11 -0.03 0.02 -0.04 3.20 3.25 1xagA1 HIS 182 HD2 0.05 -0.02 -0.07 -0.04 6.97 6.90 1xagA1 HIS 182 HE1 -0.12 -0.08 -0.13 -0.04 7.75 7.37 1xagA1 ALA 183 H 0.04 0.38 -0.32 -0.55 8.40 7.95 1xagA1 ALA 183 HA 0.10 0.05 0.37 -0.75 4.34 4.11 1xagA1 ALA 183 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1xagA1 LEU 184 H -0.16 0.59 -0.06 -0.55 8.37 8.20 1xagA1 LEU 184 HA 0.17 -0.05 0.29 -0.75 4.35 4.00 1xagA1 LEU 184 HB2 -0.11 0.23 0.13 -0.04 1.64 1.85 1xagA1 LEU 184 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.41 1xagA1 LEU 184 HG -0.60 0.17 -0.05 -0.04 1.64 1.11 1xagA1 LEU 184 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 1xagA1 LEU 184 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.85 1xagA1 LEU 185 H 0.03 0.46 -0.34 -0.55 8.37 7.97 1xagA1 LEU 185 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1xagA1 LEU 185 HB2 0.10 0.11 0.09 -0.04 1.64 1.90 1xagA1 LEU 185 HB3 0.07 0.00 -0.02 -0.04 1.64 1.65 1xagA1 LEU 185 HG 0.05 -0.05 -0.05 -0.04 1.64 1.54 1xagA1 LEU 185 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.77 1xagA1 LEU 185 HD23 0.12 0.05 -0.14 -0.04 0.89 0.88 1xagA1 ASN 186 H 0.08 0.39 -0.67 -0.55 8.53 7.78 1xagA1 ASN 186 HA 0.05 0.15 0.84 -0.75 4.76 5.05 1xagA1 ASN 186 HB2 0.08 0.10 0.18 -0.04 2.88 3.20 1xagA1 ASN 186 HB3 0.05 -0.13 0.18 -0.04 2.79 2.85 1xagA1 ASN 186 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1xagA1 ASN 186 HD22 0.04 -0.06 0.05 -0.04 7.74 7.72 1xagA1 GLY 187 H 0.15 0.39 -0.35 -0.55 8.43 8.07 1xagA1 GLY 187 HA2 0.24 -0.07 0.35 -0.51 4.01 4.03 1xagA1 GLY 187 HA3 0.04 0.17 0.63 -0.51 4.01 4.34 1xagA1 GLU 188 H -0.25 0.18 0.14 -0.55 8.60 8.13 1xagA1 GLU 188 HA -1.32 0.05 0.40 -0.75 4.29 2.67 1xagA1 GLU 188 HB2 -0.83 0.02 0.16 -0.04 2.09 1.40 1xagA1 GLU 188 HB3 -0.28 0.02 0.16 -0.04 1.99 1.84 1xagA1 GLU 188 HG2 -0.23 0.03 -0.21 -0.04 2.34 1.89 1xagA1 GLU 188 HG3 -0.45 -0.02 -0.00 -0.04 2.34 1.83 1xagA1 SER 189 H -0.13 0.16 -0.11 -0.55 8.46 7.83 1xagA1 SER 189 HA -0.08 0.08 0.39 -0.75 4.49 4.11 1xagA1 SER 189 HB2 -0.05 0.00 0.08 -0.04 3.95 3.94 1xagA1 SER 189 HB3 -0.03 0.07 0.02 -0.04 3.93 3.94 1xagA1 ALA 190 H -0.05 0.29 -0.45 -0.55 8.40 7.64 1xagA1 ALA 190 HA 0.06 0.09 0.58 -0.75 4.34 4.31 1xagA1 ALA 190 HB3 0.06 0.07 -0.04 -0.04 1.41 1.46 1xagA1 THR 191 H -0.05 0.62 -0.04 -0.55 8.28 8.26 1xagA1 THR 191 HA 0.03 0.02 0.28 -0.75 4.39 3.98 1xagA1 THR 191 HB -0.14 0.04 0.04 -0.04 4.32 4.22 1xagA1 THR 191 HG23 0.24 -0.02 -0.13 -0.04 1.22 1.26 1xagA1 GLN 192 H -0.07 0.54 -0.19 -0.55 8.47 8.20 1xagA1 GLN 192 HA 0.01 0.07 0.60 -0.75 4.36 4.29 1xagA1 GLN 192 HB2 -0.07 0.11 0.05 -0.04 2.15 2.20 1xagA1 GLN 192 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 1xagA1 GLN 192 HG2 -0.07 -0.01 -0.02 -0.04 2.40 2.26 1xagA1 GLN 192 HG3 -0.13 -0.01 -0.02 -0.04 2.39 2.19 1xagA1 GLN 192 HE21 -0.08 -0.00 -0.03 -0.04 6.97 6.82 1xagA1 GLN 192 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 1xagA1 ASP 193 H 0.04 0.24 -0.50 -0.55 8.40 7.63 1xagA1 ASP 193 HA 0.08 0.05 0.40 -0.75 4.63 4.40 1xagA1 ASP 193 HB2 0.06 0.32 0.24 -0.04 2.71 3.29 1xagA1 ASP 193 HB3 0.15 0.09 0.15 -0.04 2.70 3.04 1xagA1 ILE 194 H 0.11 0.27 -0.50 -0.55 8.25 7.58 1xagA1 ILE 194 HA -0.13 0.12 0.71 -0.75 4.18 4.13 1xagA1 ILE 194 HB 0.02 0.05 -0.00 -0.04 1.89 1.92 1xagA1 ILE 194 HG12 0.39 -0.00 -0.06 -0.04 1.49 1.78 1xagA1 ILE 194 HG13 -0.76 -0.03 0.05 -0.04 1.21 0.42 1xagA1 ILE 194 HG23 0.23 0.03 -0.03 -0.04 0.93 1.12 1xagA1 ILE 194 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.91 1xagA1 GLU 195 H 0.09 0.25 -0.15 -0.55 8.60 8.26 1xagA1 GLU 195 HA 0.09 0.15 0.42 -0.75 4.29 4.20 1xagA1 GLU 195 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 1xagA1 GLU 195 HB3 -0.17 -0.00 -0.02 -0.04 1.99 1.76 1xagA1 GLU 195 HG2 -0.83 -0.01 0.01 -0.04 2.34 1.46 1xagA1 GLU 195 HG3 0.13 0.18 0.08 -0.04 2.34 2.68 1xagA1 GLN 196 H 0.06 0.40 -0.33 -0.55 8.47 8.06 1xagA1 GLN 196 HA 0.05 0.07 0.40 -0.75 4.36 4.12 1xagA1 GLN 196 HB2 0.04 0.27 0.09 -0.04 2.15 2.51 1xagA1 GLN 196 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 1xagA1 GLN 196 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 1xagA1 GLN 196 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 1xagA1 GLN 196 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1xagA1 GLN 196 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1xagA1 HIS 197 H 0.11 0.08 -0.86 -0.55 8.41 7.20 1xagA1 HIS 197 HA -0.09 0.12 0.71 -0.75 4.63 4.62 1xagA1 HIS 197 HB2 -0.05 0.12 0.06 -0.04 3.26 3.35 1xagA1 HIS 197 HB3 -0.41 -0.02 0.16 -0.04 3.20 2.88 1xagA1 HIS 197 HD2 -1.56 -0.01 -0.50 -0.04 6.97 4.85 1xagA1 HIS 197 HE1 -0.03 -0.11 -0.12 -0.04 7.75 7.45 1xagA1 PHE 198 H 0.08 0.46 0.01 -0.55 8.34 8.34 1xagA1 PHE 198 HA 0.12 -0.02 0.53 -0.75 4.62 4.50 1xagA1 PHE 198 HB2 0.07 0.09 0.18 -0.04 3.15 3.46 1xagA1 PHE 198 HB3 -0.15 -0.05 0.07 -0.04 3.06 2.89 1xagA1 PHE 198 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.09 1xagA1 PHE 198 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.25 1xagA1 PHE 198 HZ 0.07 -0.13 -0.46 -0.04 7.32 6.77 1xagA1 LYS 199 H 0.12 0.38 -0.15 -0.55 8.42 8.21 1xagA1 LYS 199 HA 0.28 0.27 0.47 -0.75 4.32 4.58 1xagA1 LYS 199 HB2 0.07 -0.14 0.02 -0.04 1.87 1.78 1xagA1 LYS 199 HB3 0.10 -0.04 0.01 -0.04 1.79 1.81 1xagA1 LYS 199 HG2 0.07 0.10 -0.21 -0.04 1.46 1.37 1xagA1 LYS 199 HG3 0.02 0.18 -0.19 -0.04 1.46 1.43 1xagA1 LYS 199 HD2 0.03 -0.07 -0.00 -0.04 1.69 1.61 1xagA1 LYS 199 HD3 -0.00 0.15 0.05 -0.04 1.68 1.83 1xagA1 LYS 199 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1xagA1 LYS 199 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xagA1 ASP 200 H 0.09 0.00 0.01 -0.55 8.40 7.96 1xagA1 ASP 200 HA 0.02 0.34 0.64 -0.75 4.63 4.88 1xagA1 ASP 200 HB2 -0.00 -0.10 0.20 -0.04 2.71 2.77 1xagA1 ASP 200 HB3 0.03 0.14 -0.04 -0.04 2.70 2.79 1xagA1 ARG 201 H -0.02 0.43 0.23 -0.55 8.46 8.55 1xagA1 ARG 201 HA 0.06 0.11 0.50 -0.75 4.34 4.26 1xagA1 ARG 201 HB2 -0.05 0.21 -0.03 -0.04 1.90 2.00 1xagA1 ARG 201 HB3 -0.11 -0.06 0.16 -0.04 1.80 1.75 1xagA1 ARG 201 HG2 -0.43 -0.04 -0.26 -0.04 1.67 0.90 1xagA1 ARG 201 HG3 -1.03 -0.05 0.04 -0.04 1.67 0.59 1xagA1 ARG 201 HD2 -0.20 0.09 -0.01 -0.04 3.22 3.07 1xagA1 ARG 201 HD3 -0.24 -0.00 -0.01 -0.04 3.22 2.93 1xagA1 GLU 202 H -0.06 0.13 -0.06 -0.55 8.60 8.07 1xagA1 GLU 202 HA -0.09 0.08 0.33 -0.75 4.29 3.85 1xagA1 GLU 202 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 1xagA1 GLU 202 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 1xagA1 GLU 202 HG2 -0.06 0.03 0.05 -0.04 2.34 2.32 1xagA1 GLU 202 HG3 -0.05 -0.03 0.08 -0.04 2.34 2.30 1xagA1 ILE 203 H 0.04 0.07 -0.29 -0.55 8.25 7.52 1xagA1 ILE 203 HA 0.09 0.08 0.45 -0.75 4.18 4.05 1xagA1 ILE 203 HB 0.20 0.01 0.11 -0.04 1.89 2.16 1xagA1 ILE 203 HG12 0.03 -0.14 0.06 -0.04 1.49 1.40 1xagA1 ILE 203 HG13 0.01 0.12 0.12 -0.04 1.21 1.41 1xagA1 ILE 203 HG23 0.12 0.06 -0.05 -0.04 0.93 1.03 1xagA1 ILE 203 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1xagA1 LEU 204 H 0.10 0.46 -0.06 -0.55 8.37 8.32 1xagA1 LEU 204 HA -0.15 0.01 0.40 -0.75 4.35 3.86 1xagA1 LEU 204 HB2 -0.04 0.17 0.13 -0.04 1.64 1.85 1xagA1 LEU 204 HB3 0.19 0.01 0.14 -0.04 1.64 1.94 1xagA1 LEU 204 HG -0.82 0.03 -0.00 -0.04 1.64 0.80 1xagA1 LEU 204 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.42 1xagA1 LEU 204 HD23 -0.52 -0.03 -0.07 -0.04 0.89 0.24 1xagA1 GLN 205 H 0.07 0.77 0.08 -0.55 8.47 8.85 1xagA1 GLN 205 HA 0.26 -0.05 0.31 -0.75 4.36 4.13 1xagA1 GLN 205 HB2 -0.69 -0.05 0.11 -0.04 2.15 1.47 1xagA1 GLN 205 HB3 -0.19 0.11 0.02 -0.04 2.02 1.91 1xagA1 GLN 205 HG2 -0.05 0.06 -0.05 -0.04 2.40 2.32 1xagA1 GLN 205 HG3 0.02 -0.09 0.09 -0.04 2.39 2.37 1xagA1 GLN 205 HE21 -0.15 -0.02 -0.00 -0.04 6.97 6.76 1xagA1 GLN 205 HE22 -0.10 0.05 -0.03 -0.04 7.69 7.57 1xagA1 SER 206 H 0.07 0.23 -0.77 -0.55 8.46 7.45 1xagA1 SER 206 HA 0.05 0.08 0.58 -0.75 4.49 4.45 1xagA1 SER 206 HB2 0.06 -0.07 0.13 -0.04 3.95 4.02 1xagA1 SER 206 HB3 0.05 0.18 0.16 -0.04 3.93 4.28 1xagA1 LEU 207 H 0.13 0.61 -0.07 -0.55 8.37 8.50 1xagA1 LEU 207 HA 0.11 0.05 0.33 -0.75 4.35 4.08 1xagA1 LEU 207 HB2 0.10 0.27 0.06 -0.04 1.64 2.03 1xagA1 LEU 207 HB3 0.11 -0.22 0.19 -0.04 1.64 1.68 1xagA1 LEU 207 HG 0.08 0.19 -0.31 -0.04 1.64 1.56 1xagA1 LEU 207 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.84 1xagA1 LEU 207 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1xagA1 ASN 208 H 0.25 0.19 -0.29 -0.55 8.53 8.14 1xagA1 ASN 208 HA 0.17 0.02 0.49 -0.75 4.76 4.69 1xagA1 ASN 208 HB2 0.13 0.06 0.05 -0.04 2.88 3.08 1xagA1 ASN 208 HB3 0.21 0.03 0.09 -0.04 2.79 3.08 1xagA1 ASN 208 HD21 0.06 0.00 -0.03 -0.04 7.03 7.02 1xagA1 ASN 208 HD22 0.05 0.02 -0.01 -0.04 7.74 7.75 1xagA1 GLY 209 H 0.17 0.15 0.23 -0.55 8.43 8.43 1xagA1 GLY 209 HA2 0.12 -0.03 0.36 -0.51 4.01 3.95 1xagA1 GLY 209 HA3 0.12 0.18 0.41 -0.51 4.01 4.21 1xagA1 MET 210 H 0.30 0.48 -0.50 -0.55 8.47 8.21 1xagA1 MET 210 HA 0.53 0.10 0.34 -0.75 4.52 4.74 1xagA1 MET 210 HB2 0.18 0.07 -0.02 -0.04 2.15 2.34 1xagA1 MET 210 HB3 0.16 0.05 0.08 -0.04 2.03 2.27 1xagA1 MET 210 HG2 0.05 0.02 -0.03 -0.04 2.63 2.63 1xagA1 MET 210 HG3 0.10 -0.07 -0.17 -0.04 2.56 2.37 1xagA1 MET 210 HE3 -0.31 0.02 -0.01 -0.04 2.10 1.75 1xagA1 ASP 211 H 0.15 0.14 -0.11 -0.55 8.40 8.03 1xagA1 ASP 211 HA 0.05 0.05 0.33 -0.75 4.63 4.30 1xagA1 ASP 211 HB2 0.09 -0.03 0.07 -0.04 2.71 2.80 1xagA1 ASP 211 HB3 0.06 0.07 -0.01 -0.04 2.70 2.79 1xagA1 LYS 212 H 0.04 0.10 -0.31 -0.55 8.42 7.70 1xagA1 LYS 212 HA -0.05 0.05 0.33 -0.75 4.32 3.90 1xagA1 LYS 212 HB2 -0.09 -0.05 0.10 -0.04 1.87 1.79 1xagA1 LYS 212 HB3 -0.28 0.19 0.10 -0.04 1.79 1.76 1xagA1 LYS 212 HG2 -0.42 0.01 -0.24 -0.04 1.46 0.77 1xagA1 LYS 212 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.27 1xagA1 LYS 212 HD2 -0.21 0.02 -0.03 -0.04 1.69 1.42 1xagA1 LYS 212 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.47 1xagA1 LYS 212 HE2 -0.54 0.04 0.01 -0.04 2.99 2.46 1xagA1 LYS 212 HE3 -1.20 0.00 -0.08 -0.04 2.99 1.67 1xagA1 TYR 213 H 0.14 0.35 -0.21 -0.55 8.29 8.02 1xagA1 TYR 213 HA 0.09 0.08 0.49 -0.75 4.56 4.46 1xagA1 TYR 213 HB2 0.25 0.07 0.10 -0.04 3.06 3.44 1xagA1 TYR 213 HB3 0.21 -0.04 0.02 -0.04 2.98 3.12 1xagA1 TYR 213 HD2 0.11 0.10 -0.01 -0.04 7.15 7.31 1xagA1 TYR 213 HE2 -0.39 0.01 -0.08 -0.04 6.85 6.35 1xagA1 ILE 214 H 0.12 0.51 -0.22 -0.55 8.25 8.11 1xagA1 ILE 214 HA -0.14 0.01 0.51 -0.75 4.18 3.80 1xagA1 ILE 214 HB 0.04 0.11 0.19 -0.04 1.89 2.19 1xagA1 ILE 214 HG12 -0.21 -0.04 0.00 -0.04 1.49 1.20 1xagA1 ILE 214 HG13 0.04 0.11 -0.04 -0.04 1.21 1.28 1xagA1 ILE 214 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1xagA1 ILE 214 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.80 1xagA1 ALA 215 H 0.05 0.64 0.04 -0.55 8.40 8.58 1xagA1 ALA 215 HA 0.10 0.03 0.40 -0.75 4.34 4.12 1xagA1 ALA 215 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1xagA1 LYS 216 H 0.05 0.33 -0.45 -0.55 8.42 7.80 1xagA1 LYS 216 HA 0.03 0.03 0.42 -0.75 4.32 4.05 1xagA1 LYS 216 HB2 0.02 0.18 0.18 -0.04 1.87 2.22 1xagA1 LYS 216 HB3 0.13 0.06 -0.04 -0.04 1.79 1.90 1xagA1 LYS 216 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 1xagA1 LYS 216 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1xagA1 LYS 216 HD2 -0.15 0.02 -0.08 -0.04 1.69 1.43 1xagA1 LYS 216 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.68 1xagA1 LYS 216 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1xagA1 LYS 216 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1xagA1 GLY 217 H 0.16 0.40 -0.24 -0.55 8.43 8.20 1xagA1 GLY 217 HA2 0.01 0.05 0.49 -0.51 4.01 4.05 1xagA1 GLY 217 HA3 0.47 0.03 0.30 -0.51 4.01 4.30 1xagA1 ILE 218 H 0.22 0.58 -0.09 -0.55 8.25 8.40 1xagA1 ILE 218 HA 0.07 0.07 0.40 -0.75 4.18 3.97 1xagA1 ILE 218 HB 0.14 0.08 0.14 -0.04 1.89 2.21 1xagA1 ILE 218 HG12 0.19 0.20 0.07 -0.04 1.49 1.90 1xagA1 ILE 218 HG13 0.44 0.01 0.02 -0.04 1.21 1.64 1xagA1 ILE 218 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1xagA1 ILE 218 HD13 0.36 -0.04 -0.07 -0.04 0.88 1.09 1xagA1 GLU 219 H 0.02 0.47 -0.31 -0.55 8.60 8.24 1xagA1 GLU 219 HA -0.02 0.02 0.50 -0.75 4.29 4.03 1xagA1 GLU 219 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 1xagA1 GLU 219 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1xagA1 GLU 219 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.23 1xagA1 GLU 219 HG3 0.02 0.45 0.11 -0.04 2.34 2.87 1xagA1 THR 220 H -0.07 0.51 -0.14 -0.55 8.28 8.04 1xagA1 THR 220 HA -0.04 0.01 0.37 -0.75 4.39 3.97 1xagA1 THR 220 HB -0.32 0.09 0.15 -0.04 4.32 4.20 1xagA1 THR 220 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1xagA1 LYS 221 H -0.19 0.41 -0.42 -0.55 8.42 7.67 1xagA1 LYS 221 HA -0.04 0.04 0.55 -0.75 4.32 4.11 1xagA1 LYS 221 HB2 -0.17 0.03 0.06 -0.04 1.87 1.75 1xagA1 LYS 221 HB3 -0.05 0.07 0.14 -0.04 1.79 1.90 1xagA1 LYS 221 HG2 0.03 -0.05 -0.25 -0.04 1.46 1.15 1xagA1 LYS 221 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.38 1xagA1 LYS 221 HD2 0.12 -0.11 0.00 -0.04 1.69 1.67 1xagA1 LYS 221 HD3 0.03 0.10 0.06 -0.04 1.68 1.82 1xagA1 LYS 221 HE2 0.06 0.05 -0.10 -0.04 2.99 2.97 1xagA1 LYS 221 HE3 0.07 -0.11 -0.03 -0.04 2.99 2.87 1xagA1 LEU 222 H -0.04 0.79 0.06 -0.55 8.37 8.64 1xagA1 LEU 222 HA -0.03 -0.05 0.30 -0.75 4.35 3.81 1xagA1 LEU 222 HB2 -0.04 0.22 0.19 -0.04 1.64 1.97 1xagA1 LEU 222 HB3 -0.06 0.04 0.11 -0.04 1.64 1.69 1xagA1 LEU 222 HG -0.12 -0.06 -0.03 -0.04 1.64 1.39 1xagA1 LEU 222 HD13 -0.10 -0.00 -0.09 -0.04 0.93 0.70 1xagA1 LEU 222 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 1xagA1 ASP 223 H -0.04 0.50 -0.35 -0.55 8.40 7.96 1xagA1 ASP 223 HA -0.06 0.02 0.41 -0.75 4.63 4.23 1xagA1 ASP 223 HB2 -0.02 0.15 0.07 -0.04 2.71 2.86 1xagA1 ASP 223 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.58 1xagA1 ILE 224 H -0.01 0.40 -0.17 -0.55 8.25 7.93 1xagA1 ILE 224 HA 0.02 -0.02 0.47 -0.75 4.18 3.90 1xagA1 ILE 224 HB 0.03 0.10 0.19 -0.04 1.89 2.18 1xagA1 ILE 224 HG12 0.06 -0.11 0.01 -0.04 1.49 1.41 1xagA1 ILE 224 HG13 0.02 0.33 0.18 -0.04 1.21 1.71 1xagA1 ILE 224 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.72 1xagA1 ILE 224 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.87 1xagA1 VAL 225 H 0.02 0.67 -0.07 -0.55 8.24 8.31 1xagA1 VAL 225 HA 0.09 0.09 0.32 -0.75 4.13 3.88 1xagA1 VAL 225 HB 0.18 0.01 0.05 -0.04 2.12 2.32 1xagA1 VAL 225 HG13 0.09 0.02 -0.05 -0.04 0.97 0.99 1xagA1 VAL 225 HG23 0.06 0.01 -0.12 -0.04 0.95 0.87 1xagA1 VAL 226 H -0.04 0.48 -0.29 -0.55 8.24 7.83 1xagA1 VAL 226 HA -0.28 0.03 0.53 -0.75 4.13 3.66 1xagA1 VAL 226 HB -0.16 0.11 0.15 -0.04 2.12 2.18 1xagA1 VAL 226 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.46 1xagA1 VAL 226 HG23 -0.47 0.00 0.06 -0.04 0.95 0.51 1xagA1 ALA 227 H -0.01 0.42 -0.19 -0.55 8.40 8.07 1xagA1 ALA 227 HA 0.00 0.09 0.55 -0.75 4.34 4.22 1xagA1 ALA 227 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1xagA1 ASP 228 H 0.03 0.59 -0.18 -0.55 8.40 8.29 1xagA1 ASP 228 HA -0.01 0.16 0.76 -0.75 4.63 4.80 1xagA1 ASP 228 HB2 -0.03 0.07 -0.08 -0.04 2.71 2.63 1xagA1 ASP 228 HB3 -0.02 0.08 0.17 -0.04 2.70 2.89 1xagA1 GLU 229 H 0.07 0.25 -0.15 -0.55 8.60 8.22 1xagA1 GLU 229 HA 0.10 0.14 0.48 -0.75 4.29 4.26 1xagA1 GLU 229 HB2 0.16 0.15 0.16 -0.04 2.09 2.52 1xagA1 GLU 229 HB3 -0.08 -0.12 0.13 -0.04 1.99 1.88 1xagA1 GLU 229 HG2 -0.09 -0.02 -0.29 -0.04 2.34 1.90 1xagA1 GLU 229 HG3 0.10 0.03 0.01 -0.04 2.34 2.44 1xagA1 LYS 230 H -0.18 0.09 -0.10 -0.55 8.42 7.67 1xagA1 LYS 230 HA -1.16 0.19 0.47 -0.75 4.32 3.07 1xagA1 LYS 230 HB2 -0.26 -0.05 -0.00 -0.04 1.87 1.52 1xagA1 LYS 230 HB3 -0.51 0.06 0.12 -0.04 1.79 1.42 1xagA1 LYS 230 HG2 -0.25 -0.05 0.02 -0.04 1.46 1.14 1xagA1 LYS 230 HG3 -0.26 0.02 0.01 -0.04 1.46 1.19 1xagA1 LYS 230 HD2 -0.86 0.03 -0.02 -0.04 1.69 0.80 1xagA1 LYS 230 HD3 -0.67 0.00 -0.25 -0.04 1.68 0.72 1xagA1 LYS 230 HE2 -0.11 0.06 -0.05 -0.04 2.99 2.85 1xagA1 LYS 230 HE3 -0.19 -0.03 -0.04 -0.04 2.99 2.69 1xagA1 GLU 231 H -0.06 0.41 -0.96 -0.55 8.60 7.44 1xagA1 GLU 231 HA -0.03 -0.16 0.26 -0.75 4.29 3.61 1xagA1 GLU 231 HB2 0.12 0.07 -0.09 -0.04 2.09 2.16 1xagA1 GLU 231 HB3 0.13 0.16 -0.18 -0.04 1.99 2.06 1xagA1 GLU 231 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.18 1xagA1 GLU 231 HG3 0.00 -0.16 -0.32 -0.04 2.34 1.81 1xagA1 GLN 232 H -0.07 -0.04 -0.05 -0.55 8.47 7.77 1xagA1 GLN 232 HA -0.05 0.30 0.82 -0.75 4.36 4.67 1xagA1 GLN 232 HB2 -0.06 -0.08 -0.04 -0.04 2.15 1.93 1xagA1 GLN 232 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1xagA1 GLN 232 HG2 -0.10 -0.01 -0.38 -0.04 2.40 1.87 1xagA1 GLN 232 HG3 -0.07 -0.03 -0.07 -0.04 2.39 2.18 1xagA1 GLN 232 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 1xagA1 GLN 232 HE22 -0.04 -0.05 0.00 -0.04 7.69 7.56 1xagA1 GLY 233 H -0.08 -0.16 -0.04 -0.55 8.43 7.60 1xagA1 GLY 233 HA2 -0.12 0.30 0.79 -0.51 4.01 4.47 1xagA1 GLY 233 HA3 -0.10 0.01 0.36 -0.51 4.01 3.78 1xagA1 VAL 234 H -0.14 0.22 0.14 -0.55 8.24 7.91 1xagA1 VAL 234 HA -0.87 0.12 0.36 -0.75 4.13 2.99 1xagA1 VAL 234 HB 0.05 0.04 0.10 -0.04 2.12 2.27 1xagA1 VAL 234 HG13 -0.01 0.02 0.07 -0.04 0.97 1.01 1xagA1 VAL 234 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 1xagA1 ARG 235 H -0.10 0.03 -0.25 -0.55 8.46 7.59 1xagA1 ARG 235 HA 0.00 0.09 0.35 -0.75 4.34 4.02 1xagA1 ARG 235 HB2 0.01 0.21 0.11 -0.04 1.90 2.19 1xagA1 ARG 235 HB3 -0.01 -0.11 0.03 -0.04 1.80 1.68 1xagA1 ARG 235 HG2 0.05 -0.03 -0.10 -0.04 1.67 1.55 1xagA1 ARG 235 HG3 0.05 -0.07 0.04 -0.04 1.67 1.65 1xagA1 ARG 235 HD2 0.10 0.07 0.05 -0.04 3.22 3.39 1xagA1 ARG 235 HD3 0.14 0.05 0.05 -0.04 3.22 3.42 1xagA1 LYS 236 H -0.20 0.37 -0.48 -0.55 8.42 7.56 1xagA1 LYS 236 HA -0.03 0.08 0.29 -0.75 4.32 3.90 1xagA1 LYS 236 HB2 -0.25 0.09 -0.04 -0.04 1.87 1.63 1xagA1 LYS 236 HB3 -0.05 -0.06 -0.09 -0.04 1.79 1.55 1xagA1 LYS 236 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.33 1xagA1 LYS 236 HG3 -0.10 -0.02 -0.15 -0.04 1.46 1.14 1xagA1 LYS 236 HD2 -0.09 -0.01 -0.10 -0.04 1.69 1.45 1xagA1 LYS 236 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.47 1xagA1 LYS 236 HE2 -0.02 0.08 -0.05 -0.04 2.99 2.96 1xagA1 LYS 236 HE3 -0.05 0.00 -0.20 -0.04 2.99 2.70 1xagA1 PHE 237 H -0.21 0.53 -0.38 -0.55 8.34 7.73 1xagA1 PHE 237 HA -0.02 -0.02 0.30 -0.75 4.62 4.13 1xagA1 PHE 237 HB2 0.01 0.18 0.08 -0.04 3.15 3.38 1xagA1 PHE 237 HB3 0.00 -0.06 -0.00 -0.04 3.06 2.96 1xagA1 PHE 237 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.17 1xagA1 PHE 237 HE2 0.01 -0.04 -0.16 -0.04 7.38 7.15 1xagA1 PHE 237 HZ 0.00 0.06 -0.03 -0.04 7.32 7.31 1xagA1 LEU 238 H 0.08 0.46 -0.38 -0.55 8.37 7.97 1xagA1 LEU 238 HA 0.06 0.03 0.35 -0.75 4.35 4.04 1xagA1 LEU 238 HB2 0.00 0.21 0.05 -0.04 1.64 1.86 1xagA1 LEU 238 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1xagA1 LEU 238 HG 0.07 0.01 0.06 -0.04 1.64 1.74 1xagA1 LEU 238 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.95 1xagA1 LEU 238 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1xagA1 ASN 239 H -0.04 0.48 -0.57 -0.55 8.53 7.86 1xagA1 ASN 239 HA -0.59 0.07 0.41 -0.75 4.76 3.90 1xagA1 ASN 239 HB2 -0.05 0.18 0.06 -0.04 2.88 3.03 1xagA1 ASN 239 HB3 -0.03 -0.12 -0.00 -0.04 2.79 2.61 1xagA1 ASN 239 HD21 -0.04 -0.02 -0.09 -0.04 7.03 6.84 1xagA1 ASN 239 HD22 -0.34 0.07 -0.12 -0.04 7.74 7.30 1xagA1 LEU 240 H -0.04 0.43 -0.70 -0.55 8.37 7.52 1xagA1 LEU 240 HA -0.01 -0.06 0.36 -0.75 4.35 3.89 1xagA1 LEU 240 HB2 -0.03 0.24 0.09 -0.04 1.64 1.90 1xagA1 LEU 240 HB3 -0.02 0.01 0.03 -0.04 1.64 1.61 1xagA1 LEU 240 HG -0.16 -0.06 -0.21 -0.04 1.64 1.16 1xagA1 LEU 240 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.59 1xagA1 LEU 240 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.63 1xagA1 GLY 241 H -0.02 0.17 0.24 -0.55 8.43 8.27 1xagA1 GLY 241 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 1xagA1 GLY 241 HA3 -0.05 0.12 0.25 -0.51 4.01 3.82 1xagA1 HIS 242 H 0.15 0.64 -0.10 -0.55 8.41 8.55 1xagA1 HIS 242 HA -0.22 0.06 0.88 -0.75 4.63 4.60 1xagA1 HIS 242 HB2 -0.16 0.26 0.08 -0.04 3.26 3.40 1xagA1 HIS 242 HB3 -0.59 -0.07 0.02 -0.04 3.20 2.52 1xagA1 HIS 242 HD2 -0.16 -0.06 -0.08 -0.04 6.97 6.63 1xagA1 HIS 242 HE1 -0.10 0.01 -0.09 -0.04 7.75 7.53 1xagA1 THR 243 H 0.07 0.12 0.07 -0.55 8.28 7.99 1xagA1 THR 243 HA 0.07 0.17 0.47 -0.75 4.39 4.34 1xagA1 THR 243 HB 0.14 -0.08 0.06 -0.04 4.32 4.40 1xagA1 THR 243 HG23 0.10 0.02 -0.05 -0.04 1.22 1.25 1xagA1 PHE 244 H 0.15 0.06 -0.19 -0.55 8.34 7.80 1xagA1 PHE 244 HA -0.16 0.17 0.55 -0.75 4.62 4.43 1xagA1 PHE 244 HB2 -0.34 0.02 0.00 -0.04 3.15 2.79 1xagA1 PHE 244 HB3 -0.18 0.00 0.02 -0.04 3.06 2.85 1xagA1 PHE 244 HD2 -0.37 0.01 -0.19 -0.04 7.28 6.69 1xagA1 PHE 244 HE2 -0.17 0.02 -0.10 -0.04 7.38 7.09 1xagA1 PHE 244 HZ -0.10 0.03 -0.08 -0.04 7.32 7.13 1xagA1 GLY 245 H -0.02 0.12 -0.29 -0.55 8.43 7.69 1xagA1 GLY 245 HA2 -0.13 0.14 0.26 -0.51 4.01 3.76 1xagA1 GLY 245 HA3 -0.22 0.20 0.22 -0.51 4.01 3.69 1xagA1 HIS 246 H -0.06 0.65 -0.20 -0.55 8.41 8.26 1xagA1 HIS 246 HA 0.00 -0.05 0.35 -0.75 4.63 4.18 1xagA1 HIS 246 HB2 0.01 0.26 0.09 -0.04 3.26 3.58 1xagA1 HIS 246 HB3 -0.03 -0.05 -0.02 -0.04 3.20 3.06 1xagA1 HIS 246 HD2 0.18 -0.10 -0.09 -0.04 6.97 6.92 1xagA1 HIS 246 HE1 0.08 0.08 -0.11 -0.04 7.75 7.76 1xagA1 ALA 247 H -0.06 0.22 -0.62 -0.55 8.40 7.39 1xagA1 ALA 247 HA -0.04 0.08 0.48 -0.75 4.34 4.11 1xagA1 ALA 247 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1xagA1 VAL 248 H -0.34 0.66 -0.02 -0.55 8.24 7.99 1xagA1 VAL 248 HA -0.19 0.02 0.39 -0.75 4.13 3.60 1xagA1 VAL 248 HB -0.25 0.09 0.12 -0.04 2.12 2.04 1xagA1 VAL 248 HG13 -0.27 -0.02 -0.14 -0.04 0.97 0.50 1xagA1 VAL 248 HG23 -0.80 0.03 -0.02 -0.04 0.95 0.12 1xagA1 GLU 249 H -0.06 0.69 -0.11 -0.55 8.60 8.58 1xagA1 GLU 249 HA -0.01 -0.03 0.32 -0.75 4.29 3.82 1xagA1 GLU 249 HB2 0.08 -0.03 0.02 -0.04 2.09 2.11 1xagA1 GLU 249 HB3 0.10 0.03 0.09 -0.04 1.99 2.17 1xagA1 GLU 249 HG2 0.04 0.04 -0.40 -0.04 2.34 1.99 1xagA1 GLU 249 HG3 0.06 0.16 -0.13 -0.04 2.34 2.39 1xagA1 TYR 250 H 0.03 0.48 -0.14 -0.55 8.29 8.11 1xagA1 TYR 250 HA -0.14 -0.01 0.33 -0.75 4.56 3.98 1xagA1 TYR 250 HB2 -0.24 0.00 0.17 -0.04 3.06 2.94 1xagA1 TYR 250 HB3 -0.60 0.09 0.08 -0.04 2.98 2.51 1xagA1 TYR 250 HD2 -0.48 -0.03 -0.11 -0.04 7.15 6.49 1xagA1 TYR 250 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.80 1xagA1 TYR 251 H -0.06 0.41 -0.21 -0.55 8.29 7.88 1xagA1 TYR 251 HA -0.23 0.12 0.57 -0.75 4.56 4.26 1xagA1 TYR 251 HB2 -0.08 0.00 0.06 -0.04 3.06 3.00 1xagA1 TYR 251 HB3 0.10 0.03 0.10 -0.04 2.98 3.16 1xagA1 TYR 251 HD2 0.18 -0.00 -0.00 -0.04 7.15 7.29 1xagA1 TYR 251 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 1xagA1 HIS 252 H 0.10 0.54 -0.07 -0.55 8.41 8.43 1xagA1 HIS 252 HA -0.33 0.20 0.79 -0.75 4.63 4.53 1xagA1 HIS 252 HB2 -0.09 0.21 0.12 -0.04 3.26 3.46 1xagA1 HIS 252 HB3 -0.10 -0.11 0.11 -0.04 3.20 3.05 1xagA1 HIS 252 HD2 0.08 -0.04 -0.07 -0.04 6.97 6.90 1xagA1 HIS 252 HE1 0.05 0.26 -0.05 -0.04 7.75 7.97 1xagA1 LYS 253 H -0.13 0.35 -0.36 -0.55 8.42 7.72 1xagA1 LYS 253 HA -0.11 0.06 0.30 -0.75 4.32 3.81 1xagA1 LYS 253 HB2 -0.12 0.10 -0.19 -0.04 1.87 1.62 1xagA1 LYS 253 HB3 -0.11 -0.13 0.15 -0.04 1.79 1.66 1xagA1 LYS 253 HG2 -0.23 0.14 -0.25 -0.04 1.46 1.07 1xagA1 LYS 253 HG3 -0.17 -0.05 -0.07 -0.04 1.46 1.13 1xagA1 LYS 253 HD2 -0.17 -0.14 -0.00 -0.04 1.69 1.33 1xagA1 LYS 253 HD3 -0.24 0.05 0.04 -0.04 1.68 1.49 1xagA1 LYS 253 HE2 -0.43 0.29 0.07 -0.04 2.99 2.87 1xagA1 LYS 253 HE3 -0.25 -0.07 -0.01 -0.04 2.99 2.62 1xagA1 ILE 254 H -0.02 0.07 -0.41 -0.55 8.25 7.34 1xagA1 ILE 254 HA -0.05 0.15 0.64 -0.75 4.18 4.16 1xagA1 ILE 254 HB -0.02 -0.07 0.10 -0.04 1.89 1.85 1xagA1 ILE 254 HG12 -0.01 0.05 -0.17 -0.04 1.49 1.32 1xagA1 ILE 254 HG13 0.01 0.08 -0.36 -0.04 1.21 0.90 1xagA1 ILE 254 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 1xagA1 ILE 254 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 1xagA1 PRO 255 HA -0.02 0.04 0.45 -0.51 4.44 4.40 1xagA1 PRO 255 HB2 -0.33 -0.14 0.09 -0.04 2.28 1.85 1xagA1 PRO 255 HB3 -0.10 -0.03 0.14 -0.04 2.02 1.99 1xagA1 PRO 255 HG2 -0.72 0.07 0.11 -0.04 2.03 1.46 1xagA1 PRO 255 HG3 -0.20 0.09 0.11 -0.04 2.03 1.98 1xagA1 PRO 255 HD2 -0.33 0.06 0.19 -0.04 3.68 3.56 1xagA1 PRO 255 HD3 -0.17 0.24 0.25 -0.04 3.65 3.93 1xagA1 HIS 256 H 0.14 0.09 0.18 -0.55 8.41 8.28 1xagA1 HIS 256 HA 0.02 0.19 0.36 -0.75 4.63 4.44 1xagA1 HIS 256 HB2 0.03 0.03 0.12 -0.04 3.26 3.41 1xagA1 HIS 256 HB3 0.05 -0.13 0.13 -0.04 3.20 3.20 1xagA1 HIS 256 HD2 0.06 -0.06 -0.10 -0.04 6.97 6.82 1xagA1 HIS 256 HE1 0.24 0.07 -0.10 -0.04 7.75 7.92 1xagA1 GLY 257 H 0.14 0.02 -0.02 -0.55 8.43 8.02 1xagA1 GLY 257 HA2 -0.17 0.09 0.47 -0.51 4.01 3.89 1xagA1 GLY 257 HA3 0.07 0.38 0.51 -0.51 4.01 4.46 1xagA1 HIS 258 H 0.35 0.06 -0.39 -0.55 8.41 7.88 1xagA1 HIS 258 HA 0.05 0.10 0.39 -0.75 4.63 4.41 1xagA1 HIS 258 HB2 0.03 0.18 0.06 -0.04 3.26 3.48 1xagA1 HIS 258 HB3 0.06 0.01 -0.03 -0.04 3.20 3.19 1xagA1 HIS 258 HD2 0.10 -0.01 0.05 -0.04 6.97 7.07 1xagA1 HIS 258 HE1 -0.05 0.26 0.18 -0.04 7.75 8.09 1xagA1 ALA 259 H 0.03 0.46 -0.21 -0.55 8.40 8.14 1xagA1 ALA 259 HA -0.05 0.00 0.33 -0.75 4.34 3.87 1xagA1 ALA 259 HB3 -0.06 0.10 0.07 -0.04 1.41 1.48 1xagA1 VAL 260 H -0.26 0.43 -0.17 -0.55 8.24 7.68 1xagA1 VAL 260 HA -0.36 0.11 0.42 -0.75 4.13 3.54 1xagA1 VAL 260 HB -0.26 0.06 0.14 -0.04 2.12 2.02 1xagA1 VAL 260 HG13 -0.19 0.02 -0.20 -0.04 0.97 0.57 1xagA1 VAL 260 HG23 -0.84 0.05 -0.05 -0.04 0.95 0.07 1xagA1 MET 261 H -0.17 0.48 -0.21 -0.55 8.47 8.02 1xagA1 MET 261 HA -0.13 0.02 0.40 -0.75 4.52 4.06 1xagA1 MET 261 HB2 -0.34 0.14 0.18 -0.04 2.15 2.09 1xagA1 MET 261 HB3 -0.39 -0.02 -0.01 -0.04 2.03 1.56 1xagA1 MET 261 HG2 -0.28 0.14 0.10 -0.04 2.63 2.55 1xagA1 MET 261 HG3 -1.03 -0.02 -0.01 -0.04 2.56 1.46 1xagA1 MET 261 HE3 -0.36 0.00 -0.09 -0.04 2.10 1.61 1xagA1 VAL 262 H -0.06 0.47 -0.14 -0.55 8.24 7.96 1xagA1 VAL 262 HA 0.03 0.05 0.41 -0.75 4.13 3.87 1xagA1 VAL 262 HB 0.01 0.13 0.13 -0.04 2.12 2.36 1xagA1 VAL 262 HG13 0.20 -0.02 -0.18 -0.04 0.97 0.93 1xagA1 VAL 262 HG23 0.05 0.02 -0.01 -0.04 0.95 0.98 1xagA1 GLY 263 H -0.01 0.62 -0.16 -0.55 8.43 8.33 1xagA1 GLY 263 HA2 0.25 -0.08 0.36 -0.51 4.01 4.03 1xagA1 GLY 263 HA3 0.05 0.17 0.38 -0.51 4.01 4.10 1xagA1 ILE 264 H -0.06 0.59 -0.16 -0.55 8.25 8.06 1xagA1 ILE 264 HA -0.22 -0.04 0.47 -0.75 4.18 3.64 1xagA1 ILE 264 HB -0.05 0.17 0.19 -0.04 1.89 2.16 1xagA1 ILE 264 HG12 -0.13 -0.06 -0.10 -0.04 1.49 1.15 1xagA1 ILE 264 HG13 -0.09 0.28 0.01 -0.04 1.21 1.36 1xagA1 ILE 264 HG23 -0.17 -0.02 -0.17 -0.04 0.93 0.53 1xagA1 ILE 264 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1xagA1 ILE 265 H -0.01 0.53 -0.09 -0.55 8.25 8.14 1xagA1 ILE 265 HA 0.15 0.00 0.37 -0.75 4.18 3.95 1xagA1 ILE 265 HB 0.01 0.15 0.13 -0.04 1.89 2.14 1xagA1 ILE 265 HG12 0.03 0.30 0.11 -0.04 1.49 1.89 1xagA1 ILE 265 HG13 0.08 -0.00 -0.03 -0.04 1.21 1.22 1xagA1 ILE 265 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1xagA1 ILE 265 HD13 0.17 -0.02 -0.10 -0.04 0.88 0.90 1xagA1 TYR 266 H 0.05 0.52 -0.19 -0.55 8.29 8.12 1xagA1 TYR 266 HA -0.24 0.04 0.40 -0.75 4.56 4.00 1xagA1 TYR 266 HB2 -0.43 0.09 0.07 -0.04 3.06 2.75 1xagA1 TYR 266 HB3 -0.20 0.08 0.18 -0.04 2.98 3.00 1xagA1 TYR 266 HD2 -0.42 0.03 -0.13 -0.04 7.15 6.59 1xagA1 TYR 266 HE2 -0.18 -0.01 -0.18 -0.04 6.85 6.44 1xagA1 GLN 267 H -0.04 0.76 -0.07 -0.55 8.47 8.58 1xagA1 GLN 267 HA -0.15 -0.05 0.42 -0.75 4.36 3.84 1xagA1 GLN 267 HB2 -0.10 -0.13 0.26 -0.04 2.15 2.15 1xagA1 GLN 267 HB3 -0.34 0.21 0.31 -0.04 2.02 2.16 1xagA1 GLN 267 HG2 -0.18 -0.10 0.17 -0.04 2.40 2.24 1xagA1 GLN 267 HG3 -0.19 0.10 0.19 -0.04 2.39 2.45 1xagA1 GLN 267 HE21 -2.28 -0.06 -0.04 -0.04 6.97 4.55 1xagA1 GLN 267 HE22 -0.85 0.31 0.17 -0.04 7.69 7.28 1xagA1 PHE 268 H -0.23 0.51 -0.27 -0.55 8.34 7.81 1xagA1 PHE 268 HA -0.36 0.03 0.48 -0.75 4.62 4.01 1xagA1 PHE 268 HB2 -0.26 0.19 0.19 -0.04 3.15 3.23 1xagA1 PHE 268 HB3 -0.22 -0.09 -0.06 -0.04 3.06 2.65 1xagA1 PHE 268 HD2 -1.08 -0.00 -0.04 -0.04 7.28 6.12 1xagA1 PHE 268 HE2 -0.91 -0.01 -0.08 -0.04 7.38 6.34 1xagA1 PHE 268 HZ -0.51 -0.01 -0.06 -0.04 7.32 6.70 1xagA1 ILE 269 H -0.08 0.61 -0.02 -0.55 8.25 8.21 1xagA1 ILE 269 HA -0.02 -0.01 0.42 -0.75 4.18 3.82 1xagA1 ILE 269 HB -0.31 0.11 0.21 -0.04 1.89 1.87 1xagA1 ILE 269 HG12 -0.12 -0.08 0.05 -0.04 1.49 1.30 1xagA1 ILE 269 HG13 -0.12 0.29 0.12 -0.04 1.21 1.46 1xagA1 ILE 269 HG23 -0.12 -0.00 -0.02 -0.04 0.93 0.75 1xagA1 ILE 269 HD13 -0.24 -0.02 -0.03 -0.04 0.88 0.55 1xagA1 VAL 270 H -0.31 0.60 -0.18 -0.55 8.24 7.80 1xagA1 VAL 270 HA -0.25 0.01 0.40 -0.75 4.13 3.54 1xagA1 VAL 270 HB -0.26 0.15 0.13 -0.04 2.12 2.10 1xagA1 VAL 270 HG13 -0.18 -0.02 -0.19 -0.04 0.97 0.53 1xagA1 VAL 270 HG23 -0.62 0.01 -0.05 -0.04 0.95 0.25 1xagA1 ALA 271 H -0.07 0.55 -0.12 -0.55 8.40 8.22 1xagA1 ALA 271 HA -0.14 -0.02 0.31 -0.75 4.34 3.73 1xagA1 ALA 271 HB3 0.29 0.04 0.10 -0.04 1.41 1.79 1xagA1 ASN 272 H 0.08 0.54 -0.27 -0.55 8.53 8.34 1xagA1 ASN 272 HA 0.06 -0.41 0.59 -0.75 4.76 4.25 1xagA1 ASN 272 HB2 0.04 0.22 0.19 -0.04 2.88 3.29 1xagA1 ASN 272 HB3 0.04 -0.00 0.06 -0.04 2.79 2.84 1xagA1 ASN 272 HD21 0.16 0.15 0.08 -0.04 7.03 7.38 1xagA1 ASN 272 HD22 0.10 0.02 0.04 -0.04 7.74 7.86 1xagA1 ALA 273 H -0.07 0.46 -0.09 -0.55 8.40 8.15 1xagA1 ALA 273 HA -0.04 0.06 0.49 -0.75 4.34 4.09 1xagA1 ALA 273 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 1xagA1 LEU 274 H -0.25 0.46 -0.08 -0.55 8.37 7.96 1xagA1 LEU 274 HA -0.18 0.11 0.64 -0.75 4.35 4.17 1xagA1 LEU 274 HB2 -0.94 0.00 0.03 -0.04 1.64 0.70 1xagA1 LEU 274 HB3 -0.66 0.00 -0.03 -0.04 1.64 0.91 1xagA1 LEU 274 HG -0.25 0.02 -0.03 -0.04 1.64 1.34 1xagA1 LEU 274 HD13 -0.28 -0.02 -0.12 -0.04 0.93 0.47 1xagA1 LEU 274 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1xagA1 PHE 275 H -0.21 0.49 0.06 -0.55 8.34 8.13 1xagA1 PHE 275 HA 0.00 0.21 0.93 -0.75 4.62 5.02 1xagA1 PHE 275 HB2 -0.00 0.05 -0.02 -0.04 3.15 3.13 1xagA1 PHE 275 HB3 -0.00 0.00 0.07 -0.04 3.06 3.09 1xagA1 PHE 275 HD2 0.02 0.09 -0.06 -0.04 7.28 7.29 1xagA1 PHE 275 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 1xagA1 PHE 275 HZ 0.02 -0.03 -0.14 -0.04 7.32 7.13 1xagA1 ASP 276 H 0.02 0.22 -0.10 -0.55 8.40 7.99 1xagA1 ASP 276 HA 0.02 0.15 0.50 -0.75 4.63 4.55 1xagA1 ASP 276 HB2 0.03 0.01 -0.10 -0.04 2.71 2.60 1xagA1 ASP 276 HB3 0.04 0.24 0.20 -0.04 2.70 3.15 1xagA1 SER 277 H 0.05 0.07 0.04 -0.55 8.46 8.08 1xagA1 SER 277 HA -0.05 0.23 0.44 -0.75 4.49 4.36 1xagA1 SER 277 HB2 -0.12 -0.20 -0.12 -0.04 3.95 3.47 1xagA1 SER 277 HB3 -0.50 0.09 0.12 -0.04 3.93 3.60 1xagA1 LYS 278 H -0.03 0.04 -0.33 -0.55 8.42 7.55 1xagA1 LYS 278 HA -0.00 -0.00 0.23 -0.75 4.32 3.79 1xagA1 LYS 278 HB2 -0.05 0.16 0.07 -0.04 1.87 2.01 1xagA1 LYS 278 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.80 1xagA1 LYS 278 HG2 -0.03 0.19 -0.31 -0.04 1.46 1.27 1xagA1 LYS 278 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.32 1xagA1 LYS 278 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 1xagA1 LYS 278 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 1xagA1 LYS 278 HE2 0.00 0.18 0.02 -0.04 2.99 3.16 1xagA1 LYS 278 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1xagA1 HIS 279 H 0.01 -0.00 -0.23 -0.55 8.41 7.64 1xagA1 HIS 279 HA -0.01 0.12 0.47 -0.75 4.63 4.45 1xagA1 HIS 279 HB2 0.01 -0.02 0.02 -0.04 3.26 3.23 1xagA1 HIS 279 HB3 -0.22 -0.04 -0.14 -0.04 3.20 2.76 1xagA1 HIS 279 HD2 0.15 -0.01 0.01 -0.04 6.97 7.06 1xagA1 HIS 279 HE1 -0.02 -0.14 -0.14 -0.04 7.75 7.40 1xagA1 ASP 280 H 0.08 0.20 0.12 -0.55 8.40 8.25 1xagA1 ASP 280 HA 0.08 0.12 0.51 -0.75 4.63 4.58 1xagA1 ASP 280 HB2 -0.01 0.16 0.14 -0.04 2.71 2.96 1xagA1 ASP 280 HB3 -0.06 -0.01 0.24 -0.04 2.70 2.82 1xagA1 ILE 281 H 0.14 0.45 0.19 -0.55 8.25 8.48 1xagA1 ILE 281 HA 0.18 0.04 0.30 -0.75 4.18 3.95 1xagA1 ILE 281 HB 0.26 0.01 0.09 -0.04 1.89 2.21 1xagA1 ILE 281 HG12 0.13 0.17 0.09 -0.04 1.49 1.84 1xagA1 ILE 281 HG13 0.05 0.03 0.02 -0.04 1.21 1.26 1xagA1 ILE 281 HG23 -0.35 0.01 -0.06 -0.04 0.93 0.49 1xagA1 ILE 281 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1xagA1 SER 282 H 0.18 0.13 -0.15 -0.55 8.46 8.08 1xagA1 SER 282 HA 0.21 0.11 0.38 -0.75 4.49 4.43 1xagA1 SER 282 HB2 0.11 -0.02 0.03 -0.04 3.95 4.03 1xagA1 SER 282 HB3 0.10 0.06 0.00 -0.04 3.93 4.06 1xagA1 HIS 283 H 0.12 0.19 -0.47 -0.55 8.41 7.70 1xagA1 HIS 283 HA -0.03 0.08 0.40 -0.75 4.63 4.32 1xagA1 HIS 283 HB2 -0.13 -0.03 0.09 -0.04 3.26 3.15 1xagA1 HIS 283 HB3 -0.31 0.26 0.19 -0.04 3.20 3.29 1xagA1 HIS 283 HD2 -1.80 -0.03 -0.14 -0.04 6.97 4.96 1xagA1 HIS 283 HE1 -0.16 0.04 -0.04 -0.04 7.75 7.54 1xagA1 TYR 284 H 0.02 0.34 -0.05 -0.55 8.29 8.04 1xagA1 TYR 284 HA -0.10 0.07 0.49 -0.75 4.56 4.27 1xagA1 TYR 284 HB2 0.03 0.08 0.13 -0.04 3.06 3.27 1xagA1 TYR 284 HB3 0.14 -0.02 -0.00 -0.04 2.98 3.05 1xagA1 TYR 284 HD2 0.05 0.02 -0.09 -0.04 7.15 7.09 1xagA1 TYR 284 HE2 -0.13 -0.04 -0.08 -0.04 6.85 6.57 1xagA1 ILE 285 H 0.14 0.55 -0.09 -0.55 8.25 8.30 1xagA1 ILE 285 HA 0.11 0.01 0.43 -0.75 4.18 3.98 1xagA1 ILE 285 HB 0.17 0.07 0.10 -0.04 1.89 2.18 1xagA1 ILE 285 HG12 0.22 -0.04 0.01 -0.04 1.49 1.64 1xagA1 ILE 285 HG13 0.11 -0.02 0.02 -0.04 1.21 1.28 1xagA1 ILE 285 HG23 0.11 0.01 -0.15 -0.04 0.93 0.86 1xagA1 ILE 285 HD13 0.27 0.01 -0.04 -0.04 0.88 1.08 1xagA1 GLN 286 H 0.04 0.46 -0.25 -0.55 8.47 8.16 1xagA1 GLN 286 HA 0.03 0.03 0.43 -0.75 4.36 4.09 1xagA1 GLN 286 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 1xagA1 GLN 286 HB3 0.02 0.25 0.22 -0.04 2.02 2.47 1xagA1 GLN 286 HG2 -0.01 0.07 -0.04 -0.04 2.40 2.37 1xagA1 GLN 286 HG3 0.05 -0.06 -0.31 -0.04 2.39 2.03 1xagA1 GLN 286 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 1xagA1 GLN 286 HE22 0.06 0.00 -0.05 -0.04 7.69 7.66 1xagA1 TYR 287 H 0.03 0.40 -0.21 -0.55 8.29 7.95 1xagA1 TYR 287 HA -0.03 0.07 0.38 -0.75 4.56 4.22 1xagA1 TYR 287 HB2 -0.26 0.07 0.15 -0.04 3.06 2.97 1xagA1 TYR 287 HB3 -0.11 0.10 0.14 -0.04 2.98 3.08 1xagA1 TYR 287 HD2 -0.11 -0.01 0.02 -0.04 7.15 7.01 1xagA1 TYR 287 HE2 -0.12 0.09 0.05 -0.04 6.85 6.82 1xagA1 LEU 288 H 0.04 0.39 -0.24 -0.55 8.37 8.00 1xagA1 LEU 288 HA -0.01 -0.01 0.40 -0.75 4.35 3.97 1xagA1 LEU 288 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 1xagA1 LEU 288 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.44 1xagA1 LEU 288 HG 0.01 0.34 0.08 -0.04 1.64 2.03 1xagA1 LEU 288 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.71 1xagA1 LEU 288 HD23 -0.41 -0.03 -0.05 -0.04 0.89 0.35 1xagA1 ILE 289 H 0.02 0.51 -0.04 -0.55 8.25 8.19 1xagA1 ILE 289 HA 0.01 0.10 0.37 -0.75 4.18 3.90 1xagA1 ILE 289 HB 0.00 0.16 0.24 -0.04 1.89 2.25 1xagA1 ILE 289 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 1xagA1 ILE 289 HG13 -0.04 -0.01 0.07 -0.04 1.21 1.18 1xagA1 ILE 289 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1xagA1 ILE 289 HD13 -0.09 0.03 0.05 -0.04 0.88 0.83 1xagA1 GLN 290 H 0.00 0.55 -0.24 -0.55 8.47 8.24 1xagA1 GLN 290 HA -0.00 0.00 0.48 -0.75 4.36 4.09 1xagA1 GLN 290 HB2 0.01 0.19 0.12 -0.04 2.15 2.43 1xagA1 GLN 290 HB3 0.02 -0.11 0.15 -0.04 2.02 2.03 1xagA1 GLN 290 HG2 0.02 -0.10 0.04 -0.04 2.40 2.32 1xagA1 GLN 290 HG3 0.03 0.40 0.11 -0.04 2.39 2.89 1xagA1 GLN 290 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.92 1xagA1 GLN 290 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1xagA1 LEU 291 H -0.07 0.54 -0.19 -0.55 8.37 8.10 1xagA1 LEU 291 HA -0.06 -0.07 0.39 -0.75 4.35 3.86 1xagA1 LEU 291 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 1xagA1 LEU 291 HB3 -0.21 -0.15 0.02 -0.04 1.64 1.25 1xagA1 LEU 291 HG -0.66 0.37 0.03 -0.04 1.64 1.35 1xagA1 LEU 291 HD13 -0.48 -0.05 -0.08 -0.04 0.93 0.28 1xagA1 LEU 291 HD23 -0.20 -0.00 -0.26 -0.04 0.89 0.39 1xagA1 GLY 292 H -0.00 0.43 -0.35 -0.55 8.43 7.96 1xagA1 GLY 292 HA2 0.03 0.09 0.23 -0.51 4.01 3.85 1xagA1 GLY 292 HA3 0.15 0.06 0.78 -0.51 4.01 4.50 1xagA1 TYR 293 H 0.03 0.32 -0.10 -0.55 8.29 7.99 1xagA1 TYR 293 HA -0.08 0.00 0.39 -0.75 4.56 4.12 1xagA1 TYR 293 HB2 -0.08 0.03 -0.11 -0.04 3.06 2.85 1xagA1 TYR 293 HB3 -0.07 -0.07 -0.17 -0.04 2.98 2.63 1xagA1 TYR 293 HD2 -0.34 0.05 0.01 -0.04 7.15 6.82 1xagA1 TYR 293 HE2 -0.37 -0.02 -0.18 -0.04 6.85 6.24 1xagA1 PRO 294 HA 0.06 0.14 0.38 -0.51 4.44 4.51 1xagA1 PRO 294 HB2 0.14 -0.31 0.26 -0.04 2.28 2.33 1xagA1 PRO 294 HB3 0.08 0.04 0.16 -0.04 2.02 2.26 1xagA1 PRO 294 HG2 0.14 -0.03 0.14 -0.04 2.03 2.25 1xagA1 PRO 294 HG3 0.09 0.13 0.15 -0.04 2.03 2.35 1xagA1 PRO 294 HD2 0.27 -0.02 0.19 -0.04 3.68 4.08 1xagA1 PRO 294 HD3 0.07 0.28 0.29 -0.04 3.65 4.24 1xagA1 LEU 295 H 0.14 0.05 0.05 -0.55 8.37 8.06 1xagA1 LEU 295 HA 0.18 -0.07 0.24 -0.75 4.35 3.94 1xagA1 LEU 295 HB2 0.08 0.12 -0.79 -0.04 1.64 1.01 1xagA1 LEU 295 HB3 -0.05 0.13 0.15 -0.04 1.64 1.83 1xagA1 LEU 295 HG 0.61 -0.02 0.02 -0.04 1.64 2.21 1xagA1 LEU 295 HD13 0.12 -0.04 -0.10 -0.04 0.93 0.87 1xagA1 LEU 295 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 1xagA1 ASP 296 H 0.09 -0.01 -0.22 -0.55 8.40 7.70 1xagA1 ASP 296 HA 0.09 0.24 0.59 -0.75 4.63 4.80 1xagA1 ASP 296 HB2 0.06 0.06 0.01 -0.04 2.71 2.79 1xagA1 ASP 296 HB3 0.04 0.10 -0.00 -0.04 2.70 2.80 1xagA1 MET 297 H 0.10 -0.01 -0.01 -0.55 8.47 8.00 1xagA1 MET 297 HA 0.10 0.11 0.29 -0.75 4.52 4.27 1xagA1 MET 297 HB2 0.14 0.10 -0.06 -0.04 2.15 2.29 1xagA1 MET 297 HB3 0.09 0.03 0.09 -0.04 2.03 2.20 1xagA1 MET 297 HG2 0.07 0.04 -0.01 -0.04 2.63 2.70 1xagA1 MET 297 HG3 0.11 -0.19 -0.01 -0.04 2.56 2.42 1xagA1 MET 297 HE3 -0.17 0.02 -0.10 -0.04 2.10 1.81 1xagA1 ILE 298 H 0.15 0.07 -0.47 -0.55 8.25 7.46 1xagA1 ILE 298 HA 0.04 -0.01 0.19 -0.75 4.18 3.64 1xagA1 ILE 298 HB 0.01 -0.07 0.00 -0.04 1.89 1.80 1xagA1 ILE 298 HG12 0.04 0.12 -0.40 -0.04 1.49 1.21 1xagA1 ILE 298 HG13 -0.01 -0.09 -0.05 -0.04 1.21 1.02 1xagA1 ILE 298 HG23 0.34 -0.01 -0.14 -0.04 0.93 1.08 1xagA1 ILE 298 HD13 -0.67 0.00 -0.17 -0.04 0.88 0.01 1xagA1 THR 299 H 0.16 0.49 -0.51 -0.55 8.28 7.87 1xagA1 THR 299 HA 0.13 0.05 0.33 -0.75 4.39 4.14 1xagA1 THR 299 HB 0.13 0.07 0.13 -0.04 4.32 4.61 1xagA1 THR 299 HG23 0.09 -0.00 -0.17 -0.04 1.22 1.10 1xagA1 ASP 300 H 0.13 0.23 -1.00 -0.55 8.40 7.21 1xagA1 ASP 300 HA 0.11 0.12 0.66 -0.75 4.63 4.77 1xagA1 ASP 300 HB2 0.11 -0.07 0.15 -0.04 2.71 2.86 1xagA1 ASP 300 HB3 0.09 0.04 -0.04 -0.04 2.70 2.75 1xagA1 LEU 301 H 0.13 0.41 0.01 -0.55 8.37 8.37 1xagA1 LEU 301 HA 0.22 0.05 0.70 -0.75 4.35 4.57 1xagA1 LEU 301 HB2 0.08 0.38 0.23 -0.04 1.64 2.29 1xagA1 LEU 301 HB3 0.14 -0.06 0.10 -0.04 1.64 1.79 1xagA1 LEU 301 HG 0.07 -0.07 -0.09 -0.04 1.64 1.52 1xagA1 LEU 301 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.54 1xagA1 LEU 301 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1xagA1 ASP 302 H 0.27 0.23 0.07 -0.55 8.40 8.43 1xagA1 ASP 302 HA 0.15 0.19 0.70 -0.75 4.63 4.91 1xagA1 ASP 302 HB2 0.15 0.15 0.02 -0.04 2.71 3.00 1xagA1 ASP 302 HB3 0.09 -0.03 0.21 -0.04 2.70 2.92 1xagA1 PHE 303 H 0.27 0.37 0.12 -0.55 8.34 8.55 1xagA1 PHE 303 HA 0.13 0.02 0.27 -0.75 4.62 4.29 1xagA1 PHE 303 HB2 0.10 0.08 0.09 -0.04 3.15 3.38 1xagA1 PHE 303 HB3 0.05 0.01 0.12 -0.04 3.06 3.20 1xagA1 PHE 303 HD2 0.07 0.01 -0.16 -0.04 7.28 7.17 1xagA1 PHE 303 HE2 -0.14 0.02 -0.17 -0.04 7.38 7.05 1xagA1 PHE 303 HZ -0.32 -0.02 -0.08 -0.04 7.32 6.86 1xagA1 GLU 304 H 0.20 0.13 -0.17 -0.55 8.60 8.22 1xagA1 GLU 304 HA 0.09 0.06 0.33 -0.75 4.29 4.01 1xagA1 GLU 304 HB2 0.11 0.00 0.08 -0.04 2.09 2.24 1xagA1 GLU 304 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.97 1xagA1 GLU 304 HG2 0.02 0.04 -0.08 -0.04 2.34 2.27 1xagA1 GLU 304 HG3 0.07 0.00 0.03 -0.04 2.34 2.40 1xagA1 THR 305 H -0.05 0.15 -0.38 -0.55 8.28 7.46 1xagA1 THR 305 HA -0.20 0.10 0.45 -0.75 4.39 3.99 1xagA1 THR 305 HB -0.28 0.04 0.16 -0.04 4.32 4.20 1xagA1 THR 305 HG23 -0.78 0.01 -0.07 -0.04 1.22 0.34 1xagA1 LEU 306 H -0.12 0.49 0.06 -0.55 8.37 8.26 1xagA1 LEU 306 HA 0.08 0.05 0.37 -0.75 4.35 4.10 1xagA1 LEU 306 HB2 -0.15 0.03 0.04 -0.04 1.64 1.51 1xagA1 LEU 306 HB3 -0.19 -0.06 -0.06 -0.04 1.64 1.29 1xagA1 LEU 306 HG 0.04 0.09 -0.10 -0.04 1.64 1.63 1xagA1 LEU 306 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.46 1xagA1 LEU 306 HD23 0.08 -0.02 -0.20 -0.04 0.89 0.71 1xagA1 TYR 307 H -0.38 0.84 -0.20 -0.55 8.29 7.99 1xagA1 TYR 307 HA -0.33 -0.06 0.33 -0.75 4.56 3.74 1xagA1 TYR 307 HB2 -1.30 0.00 0.02 -0.04 3.06 1.74 1xagA1 TYR 307 HB3 -0.34 0.18 0.03 -0.04 2.98 2.81 1xagA1 TYR 307 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.04 1xagA1 TYR 307 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 1xagA1 GLN 308 H -0.22 0.44 -0.37 -0.55 8.47 7.77 1xagA1 GLN 308 HA -0.30 0.03 0.43 -0.75 4.36 3.76 1xagA1 GLN 308 HB2 -0.47 0.21 0.18 -0.04 2.15 2.03 1xagA1 GLN 308 HB3 -0.37 -0.02 0.04 -0.04 2.02 1.62 1xagA1 GLN 308 HG2 -0.16 0.18 0.16 -0.04 2.40 2.54 1xagA1 GLN 308 HG3 -0.19 -0.04 0.06 -0.04 2.39 2.18 1xagA1 GLN 308 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.90 1xagA1 GLN 308 HE22 0.03 0.08 0.01 -0.04 7.69 7.77 1xagA1 TYR 309 H -0.19 0.33 -0.14 -0.55 8.29 7.74 1xagA1 TYR 309 HA -0.11 0.23 0.56 -0.75 4.56 4.49 1xagA1 TYR 309 HB2 -0.09 0.07 0.21 -0.04 3.06 3.21 1xagA1 TYR 309 HB3 -0.05 -0.08 0.05 -0.04 2.98 2.85 1xagA1 TYR 309 HD2 -0.09 0.07 -0.07 -0.04 7.15 7.02 1xagA1 TYR 309 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.75 1xagA1 MET 310 H -0.08 0.46 -0.05 -0.55 8.47 8.25 1xagA1 MET 310 HA 0.01 0.05 0.51 -0.75 4.52 4.33 1xagA1 MET 310 HB2 -0.12 0.13 0.08 -0.04 2.15 2.20 1xagA1 MET 310 HB3 0.03 -0.09 0.04 -0.04 2.03 1.97 1xagA1 MET 310 HG2 0.03 0.12 0.01 -0.04 2.63 2.74 1xagA1 MET 310 HG3 -0.03 0.24 -0.10 -0.04 2.56 2.63 1xagA1 MET 310 HE3 0.23 -0.01 -0.27 -0.04 2.10 2.01 1xagA1 LEU 311 H -0.26 0.38 -0.50 -0.55 8.37 7.45 1xagA1 LEU 311 HA -0.19 -0.03 0.41 -0.75 4.35 3.78 1xagA1 LEU 311 HB2 -0.41 0.16 0.19 -0.04 1.64 1.54 1xagA1 LEU 311 HB3 -0.20 0.07 0.04 -0.04 1.64 1.50 1xagA1 LEU 311 HG -0.17 0.01 0.09 -0.04 1.64 1.53 1xagA1 LEU 311 HD13 -0.69 -0.03 0.00 -0.04 0.93 0.18 1xagA1 LEU 311 HD23 -0.18 -0.01 0.02 -0.04 0.89 0.67 1xagA1 SER 312 H -0.07 0.25 -0.78 -0.55 8.46 7.31 1xagA1 SER 312 HA -0.05 0.18 0.80 -0.75 4.49 4.66 1xagA1 SER 312 HB2 -0.03 0.18 0.09 -0.04 3.95 4.15 1xagA1 SER 312 HB3 -0.06 -0.11 0.02 -0.04 3.93 3.73 1xagA1 ASP 313 H -0.02 0.28 -0.14 -0.55 8.40 7.97 1xagA1 ASP 313 HA 0.03 0.01 0.40 -0.75 4.63 4.31 1xagA1 ASP 313 HB2 0.03 0.07 0.27 -0.04 2.71 3.04 1xagA1 ASP 313 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 1xagA1 LYS 314 H 0.02 0.13 0.16 -0.55 8.42 8.18 1xagA1 LYS 314 HA -0.00 0.16 0.34 -0.75 4.32 4.06 1xagA1 LYS 314 HB2 0.01 -0.07 0.04 -0.04 1.87 1.81 1xagA1 LYS 314 HB3 0.00 0.04 0.14 -0.04 1.79 1.93 1xagA1 LYS 314 HG2 -0.04 0.05 0.05 -0.04 1.46 1.47 1xagA1 LYS 314 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 1xagA1 LYS 314 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.55 1xagA1 LYS 314 HD3 -0.10 0.15 0.07 -0.04 1.68 1.76 1xagA1 LYS 314 HE2 -0.02 -0.10 -0.04 -0.04 2.99 2.79 1xagA1 LYS 314 HE3 -0.11 -0.00 -0.03 -0.04 2.99 2.81 1xagA1 LYS 315 H 0.03 -0.07 -0.92 -0.55 8.42 6.90 1xagA1 LYS 315 HA 0.02 0.19 0.68 -0.75 4.32 4.46 1xagA1 LYS 315 HB2 0.04 -0.13 -0.04 -0.04 1.87 1.69 1xagA1 LYS 315 HB3 0.04 0.08 -0.10 -0.04 1.79 1.77 1xagA1 LYS 315 HG2 0.03 -0.04 -0.15 -0.04 1.46 1.25 1xagA1 LYS 315 HG3 0.02 0.08 -0.04 -0.04 1.46 1.48 1xagA1 LYS 315 HD2 0.02 0.04 -0.10 -0.04 1.69 1.61 1xagA1 LYS 315 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 1xagA1 LYS 315 HE2 0.05 0.07 -0.17 -0.04 2.99 2.90 1xagA1 LYS 315 HE3 0.04 -0.09 -0.08 -0.04 2.99 2.82 1xagA1 ASN 316 H 0.02 0.38 -0.02 -0.55 8.53 8.36 1xagA1 ASN 316 HA 0.04 -0.10 0.37 -0.75 4.76 4.32 1xagA1 ASN 316 HB2 0.00 0.12 -0.04 -0.04 2.88 2.92 1xagA1 ASN 316 HB3 0.02 0.09 0.06 -0.04 2.79 2.92 1xagA1 ASN 316 HD21 -0.04 0.15 0.08 -0.04 7.03 7.18 1xagA1 ASN 316 HD22 -0.03 0.09 -0.17 -0.04 7.74 7.59 1xagA1 ASP 317 H 0.06 0.38 0.21 -0.55 8.40 8.50 1xagA1 ASP 317 HA 0.02 0.25 0.63 -0.75 4.63 4.78 1xagA1 ASP 317 HB2 0.02 -0.14 0.20 -0.04 2.71 2.76 1xagA1 ASP 317 HB3 0.04 0.19 -0.05 -0.04 2.70 2.83 1xagA1 LYS 318 H 0.01 0.15 0.13 -0.55 8.42 8.16 1xagA1 LYS 318 HA 0.01 0.15 0.43 -0.75 4.32 4.15 1xagA1 LYS 318 HB2 0.00 -0.06 0.14 -0.04 1.87 1.92 1xagA1 LYS 318 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 1xagA1 LYS 318 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1xagA1 LYS 318 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1xagA1 LYS 318 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 1xagA1 LYS 318 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1xagA1 LYS 318 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1xagA1 LYS 318 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xagA1 GLN 319 H 0.01 0.02 -0.13 -0.55 8.47 7.83 1xagA1 GLN 319 HA -0.02 0.06 0.36 -0.75 4.36 4.01 1xagA1 GLN 319 HB2 0.02 -0.02 -0.06 -0.04 2.15 2.04 1xagA1 GLN 319 HB3 -0.42 -0.01 -0.04 -0.04 2.02 1.50 1xagA1 GLN 319 HG2 -0.12 0.03 0.01 -0.04 2.40 2.29 1xagA1 GLN 319 HG3 -0.05 -0.06 0.05 -0.04 2.39 2.30 1xagA1 GLN 319 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.93 1xagA1 GLN 319 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 1xagA1 GLY 320 H 0.13 0.07 -0.35 -0.55 8.43 7.73 1xagA1 GLY 320 HA2 0.07 0.17 0.19 -0.51 4.01 3.93 1xagA1 GLY 320 HA3 0.18 0.05 0.75 -0.51 4.01 4.48 1xagA1 VAL 321 H 0.06 0.12 0.10 -0.55 8.24 7.97 1xagA1 VAL 321 HA 0.02 0.12 0.47 -0.75 4.13 3.99 1xagA1 VAL 321 HB 0.06 0.07 0.13 -0.04 2.12 2.33 1xagA1 VAL 321 HG13 0.07 -0.03 -0.28 -0.04 0.97 0.68 1xagA1 VAL 321 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.87 1xagA1 GLN 322 H 0.04 0.23 0.11 -0.55 8.47 8.30 1xagA1 GLN 322 HA 0.04 0.15 0.57 -0.75 4.36 4.37 1xagA1 GLN 322 HB2 0.05 0.01 -0.41 -0.04 2.15 1.76 1xagA1 GLN 322 HB3 0.06 0.02 -0.26 -0.04 2.02 1.80 1xagA1 GLN 322 HG2 0.10 -0.09 -0.35 -0.04 2.40 2.02 1xagA1 GLN 322 HG3 0.06 0.25 -0.16 -0.04 2.39 2.50 1xagA1 GLN 322 HE21 0.11 -0.05 -0.04 -0.04 6.97 6.96 1xagA1 GLN 322 HE22 0.17 -0.05 -0.14 -0.04 7.69 7.63 1xagA1 MET 323 H 0.04 0.69 0.18 -0.55 8.47 8.84 1xagA1 MET 323 HA 0.06 0.17 1.00 -0.75 4.52 4.99 1xagA1 MET 323 HB2 0.03 0.07 -0.06 -0.04 2.15 2.15 1xagA1 MET 323 HB3 0.04 0.02 -0.07 -0.04 2.03 1.98 1xagA1 MET 323 HG2 0.11 -0.06 -0.07 -0.04 2.63 2.57 1xagA1 MET 323 HG3 0.08 0.00 -0.32 -0.04 2.56 2.28 1xagA1 MET 323 HE3 0.10 -0.01 -0.04 -0.04 2.10 2.10 1xagA1 VAL 324 H 0.05 0.07 0.13 -0.55 8.24 7.94 1xagA1 VAL 324 HA 0.11 0.26 0.81 -0.75 4.13 4.56 1xagA1 VAL 324 HB 0.04 -0.19 0.05 -0.04 2.12 1.98 1xagA1 VAL 324 HG13 0.10 0.03 -0.15 -0.04 0.97 0.91 1xagA1 VAL 324 HG23 0.09 0.05 -0.19 -0.04 0.95 0.86 1xagA1 LEU 325 H 0.08 0.80 0.31 -0.55 8.37 9.01 1xagA1 LEU 325 HA -0.05 0.14 0.96 -0.75 4.35 4.65 1xagA1 LEU 325 HB2 0.24 0.03 -0.04 -0.04 1.64 1.82 1xagA1 LEU 325 HB3 0.18 0.01 -0.10 -0.04 1.64 1.70 1xagA1 LEU 325 HG 0.04 -0.05 -0.48 -0.04 1.64 1.11 1xagA1 LEU 325 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 1xagA1 LEU 325 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1xagA1 MET 326 H -0.07 0.21 0.01 -0.55 8.47 8.08 1xagA1 MET 326 HA -0.08 0.19 0.84 -0.75 4.52 4.72 1xagA1 MET 326 HB2 -0.25 -0.00 -0.06 -0.04 2.15 1.79 1xagA1 MET 326 HB3 -0.12 -0.01 0.07 -0.04 2.03 1.92 1xagA1 MET 326 HG2 -0.06 -0.09 -0.46 -0.04 2.63 1.97 1xagA1 MET 326 HG3 -0.14 0.07 -0.23 -0.04 2.56 2.22 1xagA1 MET 326 HE3 -0.24 0.02 -0.15 -0.04 2.10 1.68 1xagA1 ARG 327 H -0.03 0.45 0.19 -0.55 8.46 8.52 1xagA1 ARG 327 HA 0.25 -0.02 0.40 -0.75 4.34 4.22 1xagA1 ARG 327 HB2 -0.50 -0.05 0.05 -0.04 1.90 1.36 1xagA1 ARG 327 HB3 -0.21 0.09 0.08 -0.04 1.80 1.71 1xagA1 ARG 327 HG2 -0.22 0.03 -0.06 -0.04 1.67 1.38 1xagA1 ARG 327 HG3 -1.05 -0.04 0.02 -0.04 1.67 0.56 1xagA1 ARG 327 HD2 -0.31 0.00 -0.06 -0.04 3.22 2.81 1xagA1 ARG 327 HD3 -0.33 0.03 -0.04 -0.04 3.22 2.83 1xagA1 GLN 328 H -0.02 0.44 -0.07 -0.55 8.47 8.28 1xagA1 GLN 328 HA 0.05 0.05 0.25 -0.75 4.36 3.96 1xagA1 GLN 328 HB2 0.04 -0.07 0.12 -0.04 2.15 2.19 1xagA1 GLN 328 HB3 -0.04 0.29 0.08 -0.04 2.02 2.30 1xagA1 GLN 328 HG2 -0.04 -0.10 -0.22 -0.04 2.40 1.99 1xagA1 GLN 328 HG3 0.02 0.10 -0.21 -0.04 2.39 2.26 1xagA1 GLN 328 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 1xagA1 GLN 328 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.52 1xagA1 PHE 329 H 0.11 0.14 0.10 -0.55 8.34 8.14 1xagA1 PHE 329 HA 0.05 0.05 0.41 -0.75 4.62 4.38 1xagA1 PHE 329 HB2 0.04 0.06 0.18 -0.04 3.15 3.38 1xagA1 PHE 329 HB3 0.03 -0.14 0.09 -0.04 3.06 3.00 1xagA1 PHE 329 HD2 0.06 0.06 0.05 -0.04 7.28 7.41 1xagA1 PHE 329 HE2 0.10 0.05 -0.04 -0.04 7.38 7.44 1xagA1 PHE 329 HZ 0.23 0.02 -0.05 -0.04 7.32 7.48 1xagA1 GLY 330 H 0.10 0.18 0.17 -0.55 8.43 8.33 1xagA1 GLY 330 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1xagA1 GLY 330 HA3 0.05 0.10 0.50 -0.51 4.01 4.15 1xagA1 ASP 331 H -0.02 0.56 -0.61 -0.55 8.40 7.78 1xagA1 ASP 331 HA -0.08 0.21 0.92 -0.75 4.63 4.93 1xagA1 ASP 331 HB2 -0.04 0.04 -0.14 -0.04 2.71 2.54 1xagA1 ASP 331 HB3 -0.06 -0.05 0.05 -0.04 2.70 2.60 1xagA1 ILE 332 H -0.23 0.25 -0.02 -0.55 8.25 7.70 1xagA1 ILE 332 HA -0.17 0.15 1.04 -0.75 4.18 4.45 1xagA1 ILE 332 HB -1.11 0.00 0.07 -0.04 1.89 0.81 1xagA1 ILE 332 HG12 -0.24 -0.02 -0.10 -0.04 1.49 1.09 1xagA1 ILE 332 HG13 -0.27 -0.12 -0.15 -0.04 1.21 0.64 1xagA1 ILE 332 HG23 -0.38 0.02 -0.14 -0.04 0.93 0.38 1xagA1 ILE 332 HD13 -0.36 0.02 -0.03 -0.04 0.88 0.48 1xagA1 VAL 333 H -0.00 0.59 0.36 -0.55 8.24 8.64 1xagA1 VAL 333 HA 0.17 0.21 0.89 -0.75 4.13 4.64 1xagA1 VAL 333 HB 0.09 0.04 -0.01 -0.04 2.12 2.20 1xagA1 VAL 333 HG13 -0.07 0.01 -0.29 -0.04 0.97 0.58 1xagA1 VAL 333 HG23 0.13 -0.02 -0.14 -0.04 0.95 0.89 1xagA1 VAL 334 H 0.16 0.24 0.13 -0.55 8.24 8.23 1xagA1 VAL 334 HA 0.13 0.29 1.06 -0.75 4.13 4.86 1xagA1 VAL 334 HB 0.07 -0.00 0.10 -0.04 2.12 2.25 1xagA1 VAL 334 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 1xagA1 VAL 334 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.85 1xagA1 GLN 335 H 0.10 0.52 0.22 -0.55 8.47 8.76 1xagA1 GLN 335 HA 0.10 0.12 0.53 -0.75 4.36 4.36 1xagA1 GLN 335 HB2 0.12 -0.04 0.12 -0.04 2.15 2.31 1xagA1 GLN 335 HB3 0.14 0.07 -0.34 -0.04 2.02 1.85 1xagA1 GLN 335 HG2 0.17 -0.08 -0.22 -0.04 2.40 2.23 1xagA1 GLN 335 HG3 0.08 0.13 -0.38 -0.04 2.39 2.18 1xagA1 GLN 335 HE21 0.11 -0.00 -0.06 -0.04 6.97 6.98 1xagA1 GLN 335 HE22 0.05 0.15 -0.06 -0.04 7.69 7.78 1xagA1 HIS 336 H 0.18 0.12 0.12 -0.55 8.41 8.29 1xagA1 HIS 336 HA 0.05 0.33 0.58 -0.75 4.63 4.84 1xagA1 HIS 336 HB2 0.04 -0.01 0.00 -0.04 3.26 3.25 1xagA1 HIS 336 HB3 0.03 -0.03 0.07 -0.04 3.20 3.24 1xagA1 HIS 336 HD2 0.04 -0.07 -0.43 -0.04 6.97 6.46 1xagA1 HIS 336 HE1 0.03 -0.13 -0.19 -0.04 7.75 7.42 1xagA1 VAL 337 H -0.50 0.70 0.21 -0.55 8.24 8.10 1xagA1 VAL 337 HA -0.13 0.11 0.78 -0.75 4.13 4.14 1xagA1 VAL 337 HB -0.06 -0.03 0.00 -0.04 2.12 1.98 1xagA1 VAL 337 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 1xagA1 VAL 337 HG23 -0.06 0.04 -0.25 -0.04 0.95 0.64 1xagA1 ASP 338 H -0.05 0.14 0.09 -0.55 8.40 8.03 1xagA1 ASP 338 HA 0.05 0.18 0.49 -0.75 4.63 4.60 1xagA1 ASP 338 HB2 0.04 -0.06 0.13 -0.04 2.71 2.77 1xagA1 ASP 338 HB3 0.15 0.16 0.11 -0.04 2.70 3.08 1xagA1 GLN 339 H 0.05 0.25 0.18 -0.55 8.47 8.40 1xagA1 GLN 339 HA -0.04 0.10 0.39 -0.75 4.36 4.05 1xagA1 GLN 339 HB2 -0.82 0.02 0.10 -0.04 2.15 1.41 1xagA1 GLN 339 HB3 -0.04 0.08 0.14 -0.04 2.02 2.17 1xagA1 GLN 339 HG2 -0.03 -0.00 0.05 -0.04 2.40 2.38 1xagA1 GLN 339 HG3 -0.16 0.00 -0.30 -0.04 2.39 1.89 1xagA1 GLN 339 HE21 0.09 0.05 0.00 -0.04 6.97 7.07 1xagA1 GLN 339 HE22 0.07 0.01 0.02 -0.04 7.69 7.75 1xagA1 LEU 340 H -0.10 0.06 -0.28 -0.55 8.37 7.50 1xagA1 LEU 340 HA -0.32 0.13 0.45 -0.75 4.35 3.86 1xagA1 LEU 340 HB2 -0.12 0.03 0.08 -0.04 1.64 1.59 1xagA1 LEU 340 HB3 -0.13 -0.07 0.08 -0.04 1.64 1.48 1xagA1 LEU 340 HG -0.11 0.05 -0.01 -0.04 1.64 1.54 1xagA1 LEU 340 HD13 -0.22 0.01 -0.23 -0.04 0.93 0.44 1xagA1 LEU 340 HD23 -0.29 0.01 0.02 -0.04 0.89 0.59 1xagA1 THR 341 H -0.13 0.07 -0.16 -0.55 8.28 7.51 1xagA1 THR 341 HA -0.13 0.10 0.32 -0.75 4.39 3.93 1xagA1 THR 341 HB -0.09 0.07 0.08 -0.04 4.32 4.33 1xagA1 THR 341 HG23 -0.12 0.02 -0.13 -0.04 1.22 0.95 1xagA1 LEU 342 H -0.08 0.54 -0.16 -0.55 8.37 8.13 1xagA1 LEU 342 HA 0.03 0.01 0.31 -0.75 4.35 3.94 1xagA1 LEU 342 HB2 0.15 0.01 0.04 -0.04 1.64 1.80 1xagA1 LEU 342 HB3 0.54 -0.03 -0.09 -0.04 1.64 2.02 1xagA1 LEU 342 HG 0.06 0.07 -0.16 -0.04 1.64 1.57 1xagA1 LEU 342 HD13 0.33 -0.01 -0.16 -0.04 0.93 1.05 1xagA1 LEU 342 HD23 0.25 -0.02 -0.10 -0.04 0.89 0.99 1xagA1 GLN 343 H -0.47 0.56 -0.35 -0.55 8.47 7.66 1xagA1 GLN 343 HA -1.97 -0.05 0.40 -0.75 4.36 1.98 1xagA1 GLN 343 HB2 -0.84 0.13 0.17 -0.04 2.15 1.57 1xagA1 GLN 343 HB3 -0.55 0.14 0.17 -0.04 2.02 1.75 1xagA1 GLN 343 HG2 -0.34 -0.03 -0.10 -0.04 2.40 1.89 1xagA1 GLN 343 HG3 -0.65 -0.10 0.04 -0.04 2.39 1.63 1xagA1 GLN 343 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.87 1xagA1 GLN 343 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.53 1xagA1 HIS 344 H -0.28 0.54 -0.13 -0.55 8.41 8.00 1xagA1 HIS 344 HA -0.13 0.03 0.52 -0.75 4.63 4.29 1xagA1 HIS 344 HB2 -0.13 0.12 0.16 -0.04 3.26 3.37 1xagA1 HIS 344 HB3 -0.09 -0.02 0.02 -0.04 3.20 3.06 1xagA1 HIS 344 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1xagA1 HIS 344 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.62 1xagA1 ALA 345 H -0.11 0.53 -0.19 -0.55 8.40 8.08 1xagA1 ALA 345 HA -0.14 0.03 0.38 -0.75 4.34 3.85 1xagA1 ALA 345 HB3 -0.47 0.04 0.05 -0.04 1.41 0.99 1xagA1 CYS 346 H 0.02 0.46 -0.23 -0.55 8.50 8.20 1xagA1 CYS 346 HA 0.11 0.03 0.52 -0.75 4.58 4.49 1xagA1 CYS 346 HB2 0.39 -0.02 0.06 -0.04 2.97 3.35 1xagA1 CYS 346 HB3 0.12 0.13 0.15 -0.04 2.97 3.32 1xagA1 GLU 347 H -0.02 0.48 -0.06 -0.55 8.60 8.46 1xagA1 GLU 347 HA 0.04 0.05 0.44 -0.75 4.29 4.07 1xagA1 GLU 347 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 1xagA1 GLU 347 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1xagA1 GLU 347 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1xagA1 GLU 347 HG3 -0.05 0.47 0.19 -0.04 2.34 2.91 1xagA1 GLN 348 H 0.01 0.45 -0.32 -0.55 8.47 8.06 1xagA1 GLN 348 HA 0.07 0.08 0.50 -0.75 4.36 4.25 1xagA1 GLN 348 HB2 0.01 0.06 0.10 -0.04 2.15 2.29 1xagA1 GLN 348 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 1xagA1 GLN 348 HG2 0.38 -0.03 -0.21 -0.04 2.40 2.50 1xagA1 GLN 348 HG3 0.15 -0.01 0.03 -0.04 2.39 2.52 1xagA1 GLN 348 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1xagA1 GLN 348 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 1xagA1 LEU 349 H -0.01 0.48 -0.05 -0.55 8.37 8.25 1xagA1 LEU 349 HA -0.19 -0.01 0.37 -0.75 4.35 3.77 1xagA1 LEU 349 HB2 -0.11 -0.00 0.12 -0.04 1.64 1.60 1xagA1 LEU 349 HB3 -0.05 0.06 0.17 -0.04 1.64 1.79 1xagA1 LEU 349 HG -0.31 0.04 -0.30 -0.04 1.64 1.03 1xagA1 LEU 349 HD13 -0.24 -0.02 -0.02 -0.04 0.93 0.61 1xagA1 LEU 349 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 1xagA1 LYS 350 H -0.00 0.47 -0.37 -0.55 8.42 7.96 1xagA1 LYS 350 HA -0.14 -0.04 0.32 -0.75 4.32 3.71 1xagA1 LYS 350 HB2 0.04 0.22 0.18 -0.04 1.87 2.27 1xagA1 LYS 350 HB3 0.05 0.09 -0.00 -0.04 1.79 1.89 1xagA1 LYS 350 HG2 0.06 0.01 -0.01 -0.04 1.46 1.48 1xagA1 LYS 350 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 1xagA1 LYS 350 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 1xagA1 LYS 350 HD3 0.10 -0.06 0.06 -0.04 1.68 1.74 1xagA1 LYS 350 HE2 0.13 -0.10 0.03 -0.04 2.99 3.01 1xagA1 LYS 350 HE3 0.09 0.16 -0.06 -0.04 2.99 3.14 1xagA1 THR 351 H 0.08 0.26 -0.34 -0.55 8.28 7.73 1xagA1 THR 351 HA 0.07 0.02 0.35 -0.75 4.39 4.08 1xagA1 THR 351 HB 0.10 0.26 0.26 -0.04 4.32 4.90 1xagA1 THR 351 HG23 -0.06 -0.03 -0.16 -0.04 1.22 0.93 1xagA1 TYR 352 H 0.49 0.31 -0.18 -0.55 8.29 8.36 1xagA1 TYR 352 HA 0.15 -0.06 0.31 -0.75 4.56 4.21 1xagA1 TYR 352 HB2 0.15 0.22 0.06 -0.04 3.06 3.45 1xagA1 TYR 352 HB3 0.41 -0.09 0.01 -0.04 2.98 3.28 1xagA1 TYR 352 HD2 0.09 0.22 0.04 -0.04 7.15 7.46 1xagA1 TYR 352 HE2 0.05 -0.10 -0.11 -0.04 6.85 6.65 1xagA1 PHE 353 H 0.34 0.37 -0.83 -0.55 8.34 7.66 1xagA1 PHE 353 HA 0.09 0.14 0.70 -0.75 4.62 4.79 1xagA1 PHE 353 HB2 0.09 0.09 0.05 -0.04 3.15 3.34 1xagA1 PHE 353 HB3 0.08 -0.05 0.06 -0.04 3.06 3.11 1xagA1 PHE 353 HD2 0.13 -0.16 -0.59 -0.04 7.28 6.62 1xagA1 PHE 353 HE2 0.08 -0.11 -0.03 -0.04 7.38 7.29 1xagA1 PHE 353 HZ 0.04 -0.10 -0.03 -0.04 7.32 7.18