============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 5 1.000 2.422 -5.282 -22.292 -99.200 -91.000 TYR 12 0.840 -15.114 -16.216 -21.000 -99.200 -91.000 TYR 32 0.840 -15.651 -32.598 -30.794 -99.200 -91.000 PHE 41 1.000 -10.363 -17.269 -38.268 -99.200 -91.000 PHE 45 1.000 -7.267 -13.657 -40.709 -99.200 -91.000 TYR 48 0.840 -10.160 -7.890 -40.681 -99.200 -91.000 HIS 53 0.900 -7.358 -19.491 -52.177 -99.200 -91.000 HIS 84 0.900 13.596 -4.416 -33.080 -99.200 -91.000 TYR 86 0.840 8.907 -14.331 -30.313 -99.200 -91.000 TRP 90 1.040 16.191 -14.014 -36.923 -99.200 -91.000 TRP6 90 1.020 18.549 -13.926 -36.753 -99.200 -91.000 HIS 106 0.900 13.484 4.408 -42.147 -99.200 -91.000 HIS 109 0.900 7.778 1.753 -39.626 -99.200 -91.000 HIS 132 0.900 3.979 -6.298 -42.487 -99.200 -91.000 TYR 134 0.840 7.806 -3.226 -31.642 -99.200 -91.000 HIS 136 0.900 3.701 1.413 -36.012 -99.200 -91.000 HIS 150 0.900 17.387 -7.820 -56.626 -99.200 -91.000 HIS 153 0.900 8.517 -17.383 -54.098 -99.200 -91.000 HIS 162 0.900 -3.589 -10.952 -35.975 -99.200 -91.000 TYR 166 0.840 2.639 -0.161 -47.916 -99.200 -91.000 PHE 180 1.000 -2.464 -12.275 -40.844 -99.200 -91.000 PHE 182 1.000 -5.535 -16.573 -36.238 -99.200 -91.000 TYR 183 0.840 0.599 -16.440 -26.957 -99.200 -91.000 PHE 190 1.000 -11.035 -17.901 -24.924 -99.200 -91.000 TYR 213 0.840 -0.397 -36.469 -39.952 -99.200 -91.000 TYR 219 0.840 -8.604 -45.056 -45.409 -99.200 -91.000 HIS 221 0.900 -1.305 -39.724 -45.665 -99.200 -91.000 HIS 244 0.900 -17.233 -8.259 -31.435 -99.200 -91.000 TRP 248 1.040 -12.476 -5.757 -29.206 -99.200 -91.000 TRP6 248 1.020 -11.987 -7.814 -28.169 -99.200 -91.000 TYR 259 0.840 0.207 4.936 -23.788 -99.200 -91.000 TRP 282 1.040 -1.128 2.189 -32.925 -99.200 -91.000 TRP6 282 1.020 0.997 3.187 -32.668 -99.200 -91.000 HIS 283 0.900 0.730 -7.672 -30.376 -99.200 -91.000 PHE 285 1.000 2.847 4.259 -27.688 -99.200 -91.000 HIS 298 0.900 9.093 6.658 -11.771 -99.200 -91.000 HIS 309 0.900 6.734 -7.197 -26.004 -99.200 -91.000 TYR 310 0.840 10.337 -9.418 -29.113 -99.200 -91.000 HIS 315 0.900 22.721 -9.333 -33.033 -99.200 -91.000 TYR 320 0.840 18.820 -18.505 -34.865 -99.200 -91.000 PHE 336 1.000 13.575 -0.747 -32.160 -99.200 -91.000 HIS 348 0.900 -11.046 -6.034 -23.858 -99.200 -91.000 TRP 364 1.040 12.536 7.408 -15.125 -99.200 -91.000 TRP6 364 1.020 13.425 7.477 -17.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogeA1 PRO 8 HA -0.00 -0.16 0.25 -0.51 4.44 4.02 2ogeA1 PRO 8 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 2ogeA1 PRO 8 HB3 -0.00 -0.07 0.06 -0.04 2.02 1.97 2ogeA1 PRO 8 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 2ogeA1 PRO 8 HG3 -0.01 -0.05 0.04 -0.04 2.03 1.98 2ogeA1 PRO 8 HD2 -0.00 0.02 0.04 -0.04 3.68 3.70 2ogeA1 PRO 8 HD3 -0.00 -0.04 0.03 -0.04 3.65 3.59 2ogeA1 ARG 9 H 0.00 -0.02 0.10 -0.55 8.46 7.99 2ogeA1 ARG 9 HA 0.00 0.31 0.71 -0.75 4.34 4.62 2ogeA1 ARG 9 HB2 0.01 -0.15 -0.01 -0.04 1.90 1.71 2ogeA1 ARG 9 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 2ogeA1 ARG 9 HG2 0.00 0.10 0.03 -0.04 1.67 1.76 2ogeA1 ARG 9 HG3 0.00 -0.09 0.02 -0.04 1.67 1.56 2ogeA1 ARG 9 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2ogeA1 ARG 9 HD3 0.01 -0.09 -0.04 -0.04 3.22 3.06 2ogeA1 VAL 10 H 0.02 0.74 0.42 -0.55 8.24 8.87 2ogeA1 VAL 10 HA 0.01 0.15 0.90 -0.75 4.13 4.44 2ogeA1 VAL 10 HB 0.03 -0.08 0.26 -0.04 2.12 2.29 2ogeA1 VAL 10 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 2ogeA1 VAL 10 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 2ogeA1 PRO 11 HA 0.07 0.07 0.54 -0.51 4.44 4.61 2ogeA1 PRO 11 HB2 0.05 -0.13 -0.17 -0.04 2.28 1.99 2ogeA1 PRO 11 HB3 0.04 0.03 0.00 -0.04 2.02 2.05 2ogeA1 PRO 11 HG2 0.01 -0.03 -0.08 -0.04 2.03 1.88 2ogeA1 PRO 11 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 2ogeA1 PRO 11 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 2ogeA1 PRO 11 HD3 0.01 0.33 0.23 -0.04 3.65 4.17 2ogeA1 PHE 12 H 0.21 0.06 0.09 -0.55 8.34 8.15 2ogeA1 PHE 12 HA 0.02 0.22 0.46 -0.75 4.62 4.57 2ogeA1 PHE 12 HB2 0.02 0.03 -0.14 -0.04 3.15 3.03 2ogeA1 PHE 12 HB3 0.04 -0.09 0.01 -0.04 3.06 2.97 2ogeA1 PHE 12 HD2 0.04 0.09 -0.12 -0.04 7.28 7.25 2ogeA1 PHE 12 HE2 0.05 0.05 -0.32 -0.04 7.38 7.12 2ogeA1 PHE 12 HZ 0.02 -0.05 -0.10 -0.04 7.32 7.15 2ogeA1 LEU 13 H 0.13 0.00 -0.19 -0.55 8.37 7.76 2ogeA1 LEU 13 HA -0.07 0.10 0.39 -0.75 4.35 4.02 2ogeA1 LEU 13 HB2 -0.24 0.34 -0.00 -0.04 1.64 1.70 2ogeA1 LEU 13 HB3 0.12 -0.12 -0.02 -0.04 1.64 1.57 2ogeA1 LEU 13 HG 0.05 -0.14 -0.36 -0.04 1.64 1.16 2ogeA1 LEU 13 HD13 -0.03 0.03 0.11 -0.04 0.93 1.00 2ogeA1 LEU 13 HD23 0.11 0.00 -0.02 -0.04 0.89 0.95 2ogeA1 ASP 14 H 0.00 0.23 -0.06 -0.55 8.40 8.02 2ogeA1 ASP 14 HA 0.03 0.05 0.63 -0.75 4.63 4.59 2ogeA1 ASP 14 HB2 0.00 0.10 0.03 -0.04 2.71 2.80 2ogeA1 ASP 14 HB3 -0.02 0.06 0.11 -0.04 2.70 2.81 2ogeA1 LEU 15 H 0.05 0.24 0.23 -0.55 8.37 8.34 2ogeA1 LEU 15 HA 0.06 0.21 0.42 -0.75 4.35 4.29 2ogeA1 LEU 15 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 2ogeA1 LEU 15 HB3 0.08 0.05 -0.01 -0.04 1.64 1.72 2ogeA1 LEU 15 HG 0.07 0.07 0.04 -0.04 1.64 1.78 2ogeA1 LEU 15 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2ogeA1 LEU 15 HD23 0.07 0.03 -0.20 -0.04 0.89 0.76 2ogeA1 LYS 16 H 0.03 0.12 -0.01 -0.55 8.42 8.01 2ogeA1 LYS 16 HA 0.12 0.09 0.41 -0.75 4.32 4.19 2ogeA1 LYS 16 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 2ogeA1 LYS 16 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 2ogeA1 LYS 16 HG2 0.03 0.06 -0.02 -0.04 1.46 1.49 2ogeA1 LYS 16 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 2ogeA1 LYS 16 HD2 0.26 -0.07 0.10 -0.04 1.69 1.95 2ogeA1 LYS 16 HD3 0.09 0.03 0.03 -0.04 1.68 1.79 2ogeA1 LYS 16 HE2 0.11 -0.02 -0.01 -0.04 2.99 3.03 2ogeA1 LYS 16 HE3 0.22 0.02 -0.00 -0.04 2.99 3.19 2ogeA1 ALA 17 H -0.08 0.12 -0.42 -0.55 8.40 7.47 2ogeA1 ALA 17 HA -0.18 0.02 0.38 -0.75 4.34 3.81 2ogeA1 ALA 17 HB3 -0.29 0.07 0.03 -0.04 1.41 1.17 2ogeA1 ALA 18 H -0.16 0.40 -0.41 -0.55 8.40 7.69 2ogeA1 ALA 18 HA -0.38 0.10 0.50 -0.75 4.34 3.80 2ogeA1 ALA 18 HB3 0.22 0.05 0.06 -0.04 1.41 1.70 2ogeA1 TYR 19 H 0.18 0.29 -0.23 -0.55 8.29 7.98 2ogeA1 TYR 19 HA 0.22 0.08 0.45 -0.75 4.56 4.56 2ogeA1 TYR 19 HB2 0.28 -0.00 0.05 -0.04 3.06 3.34 2ogeA1 TYR 19 HB3 0.05 0.13 0.21 -0.04 2.98 3.33 2ogeA1 TYR 19 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 2ogeA1 TYR 19 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.73 2ogeA1 GLU 20 H -0.03 0.73 0.11 -0.55 8.60 8.87 2ogeA1 GLU 20 HA -0.37 -0.04 0.35 -0.75 4.29 3.48 2ogeA1 GLU 20 HB2 -0.10 0.01 0.07 -0.04 2.09 2.03 2ogeA1 GLU 20 HB3 -0.12 0.06 0.07 -0.04 1.99 1.95 2ogeA1 GLU 20 HG2 -0.08 0.00 -0.02 -0.04 2.34 2.20 2ogeA1 GLU 20 HG3 -0.11 0.01 -0.04 -0.04 2.34 2.16 2ogeA1 GLU 21 H -0.10 0.50 -0.42 -0.55 8.60 8.03 2ogeA1 GLU 21 HA -0.01 0.03 0.46 -0.75 4.29 4.02 2ogeA1 GLU 21 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2ogeA1 GLU 21 HB3 0.11 0.11 0.10 -0.04 1.99 2.27 2ogeA1 GLU 21 HG2 0.25 -0.01 -0.16 -0.04 2.34 2.38 2ogeA1 GLU 21 HG3 0.13 -0.05 0.09 -0.04 2.34 2.46 2ogeA1 LEU 22 H 0.03 0.43 -0.44 -0.55 8.37 7.84 2ogeA1 LEU 22 HA 0.00 0.18 0.97 -0.75 4.35 4.75 2ogeA1 LEU 22 HB2 0.05 -0.01 0.12 -0.04 1.64 1.75 2ogeA1 LEU 22 HB3 -0.03 -0.10 0.13 -0.04 1.64 1.60 2ogeA1 LEU 22 HG 0.18 0.09 -0.18 -0.04 1.64 1.69 2ogeA1 LEU 22 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.48 2ogeA1 LEU 22 HD23 -0.09 0.11 -0.25 -0.04 0.89 0.61 2ogeA1 ARG 23 H -0.15 0.44 -0.19 -0.55 8.46 8.00 2ogeA1 ARG 23 HA -0.39 0.04 0.33 -0.75 4.34 3.57 2ogeA1 ARG 23 HB2 -0.47 0.09 0.12 -0.04 1.90 1.60 2ogeA1 ARG 23 HB3 -0.18 -0.05 0.13 -0.04 1.80 1.66 2ogeA1 ARG 23 HG2 -0.12 -0.04 -0.25 -0.04 1.67 1.22 2ogeA1 ARG 23 HG3 -0.53 -0.03 -0.02 -0.04 1.67 1.05 2ogeA1 ARG 23 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.05 2ogeA1 ARG 23 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 2ogeA1 ALA 24 H -0.05 0.18 -0.08 -0.55 8.40 7.91 2ogeA1 ALA 24 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2ogeA1 ALA 24 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2ogeA1 GLU 25 H 0.02 0.15 -0.17 -0.55 8.60 8.06 2ogeA1 GLU 25 HA 0.03 0.03 0.41 -0.75 4.29 4.01 2ogeA1 GLU 25 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 2ogeA1 GLU 25 HB3 0.04 0.01 -0.06 -0.04 1.99 1.93 2ogeA1 GLU 25 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 2ogeA1 GLU 25 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 2ogeA1 THR 26 H 0.08 0.75 -0.10 -0.55 8.28 8.45 2ogeA1 THR 26 HA 0.11 -0.01 0.49 -0.75 4.39 4.22 2ogeA1 THR 26 HB 0.35 0.09 0.11 -0.04 4.32 4.83 2ogeA1 THR 26 HG23 0.37 -0.04 -0.06 -0.04 1.22 1.45 2ogeA1 ASP 27 H 0.13 0.87 0.07 -0.55 8.40 8.91 2ogeA1 ASP 27 HA 0.08 -0.03 0.40 -0.75 4.63 4.33 2ogeA1 ASP 27 HB2 0.05 0.10 0.17 -0.04 2.71 2.99 2ogeA1 ASP 27 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 2ogeA1 ALA 28 H 0.05 0.65 -0.18 -0.55 8.40 8.36 2ogeA1 ALA 28 HA 0.03 0.00 0.45 -0.75 4.34 4.07 2ogeA1 ALA 28 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 2ogeA1 ALA 29 H 0.04 0.59 -0.08 -0.55 8.40 8.40 2ogeA1 ALA 29 HA 0.03 0.02 0.46 -0.75 4.34 4.10 2ogeA1 ALA 29 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2ogeA1 ILE 30 H 0.05 0.61 -0.11 -0.55 8.25 8.25 2ogeA1 ILE 30 HA 0.04 -0.05 0.43 -0.75 4.18 3.85 2ogeA1 ILE 30 HB 0.02 0.16 0.17 -0.04 1.89 2.21 2ogeA1 ILE 30 HG12 0.04 -0.10 0.04 -0.04 1.49 1.44 2ogeA1 ILE 30 HG13 0.07 0.08 0.09 -0.04 1.21 1.40 2ogeA1 ILE 30 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.75 2ogeA1 ILE 30 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2ogeA1 ALA 31 H 0.03 0.71 -0.06 -0.55 8.40 8.53 2ogeA1 ALA 31 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 2ogeA1 ALA 31 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2ogeA1 ARG 32 H 0.03 0.52 -0.41 -0.55 8.46 8.05 2ogeA1 ARG 32 HA 0.02 0.01 0.40 -0.75 4.34 4.02 2ogeA1 ARG 32 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 2ogeA1 ARG 32 HB3 0.02 0.16 0.24 -0.04 1.80 2.18 2ogeA1 ARG 32 HG2 0.01 -0.05 -0.27 -0.04 1.67 1.32 2ogeA1 ARG 32 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2ogeA1 ARG 32 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2ogeA1 ARG 32 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 2ogeA1 VAL 33 H 0.04 0.58 -0.01 -0.55 8.24 8.30 2ogeA1 VAL 33 HA 0.04 0.00 0.48 -0.75 4.13 3.90 2ogeA1 VAL 33 HB 0.08 0.09 0.18 -0.04 2.12 2.42 2ogeA1 VAL 33 HG13 0.17 -0.04 -0.09 -0.04 0.97 0.97 2ogeA1 VAL 33 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 2ogeA1 LEU 34 H 0.09 0.66 -0.16 -0.55 8.37 8.42 2ogeA1 LEU 34 HA 0.30 -0.06 0.31 -0.75 4.35 4.16 2ogeA1 LEU 34 HB2 0.05 0.14 0.18 -0.04 1.64 1.96 2ogeA1 LEU 34 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 2ogeA1 LEU 34 HG 0.04 0.03 0.06 -0.04 1.64 1.74 2ogeA1 LEU 34 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2ogeA1 LEU 34 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2ogeA1 ASP 35 H 0.06 0.53 -0.13 -0.55 8.40 8.32 2ogeA1 ASP 35 HA 0.05 0.01 0.42 -0.75 4.63 4.36 2ogeA1 ASP 35 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 2ogeA1 ASP 35 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.63 2ogeA1 SER 36 H 0.02 0.38 -0.42 -0.55 8.46 7.90 2ogeA1 SER 36 HA -0.04 0.04 0.48 -0.75 4.49 4.22 2ogeA1 SER 36 HB2 -0.07 -0.10 0.13 -0.04 3.95 3.87 2ogeA1 SER 36 HB3 -0.03 0.14 0.19 -0.04 3.93 4.19 2ogeA1 GLY 37 H -0.13 0.40 -0.20 -0.55 8.43 7.96 2ogeA1 GLY 37 HA2 -0.15 0.01 0.29 -0.51 4.01 3.65 2ogeA1 GLY 37 HA3 -0.12 0.10 0.47 -0.51 4.01 3.96 2ogeA1 ARG 38 H -0.52 0.17 -0.40 -0.55 8.46 7.15 2ogeA1 ARG 38 HA -0.32 0.13 0.84 -0.75 4.34 4.23 2ogeA1 ARG 38 HB2 -0.15 0.14 -0.07 -0.04 1.90 1.77 2ogeA1 ARG 38 HB3 -0.16 -0.03 0.07 -0.04 1.80 1.64 2ogeA1 ARG 38 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.54 2ogeA1 ARG 38 HG3 -0.09 -0.18 -0.24 -0.04 1.67 1.11 2ogeA1 ARG 38 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.12 2ogeA1 ARG 38 HD3 -0.09 0.06 0.08 -0.04 3.22 3.22 2ogeA1 TYR 39 H -0.17 0.21 0.10 -0.55 8.29 7.88 2ogeA1 TYR 39 HA 0.01 0.18 1.06 -0.75 4.56 5.05 2ogeA1 TYR 39 HB2 0.01 0.06 0.02 -0.04 3.06 3.11 2ogeA1 TYR 39 HB3 0.01 -0.08 0.11 -0.04 2.98 2.98 2ogeA1 TYR 39 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.98 2ogeA1 TYR 39 HE2 0.00 0.10 -0.06 -0.04 6.85 6.85 2ogeA1 LEU 40 H 0.02 0.26 0.08 -0.55 8.37 8.18 2ogeA1 LEU 40 HA 0.06 0.05 0.93 -0.75 4.35 4.63 2ogeA1 LEU 40 HB2 0.06 0.03 0.01 -0.04 1.64 1.71 2ogeA1 LEU 40 HB3 0.06 0.09 -0.06 -0.04 1.64 1.69 2ogeA1 LEU 40 HG 0.10 -0.05 -0.39 -0.04 1.64 1.27 2ogeA1 LEU 40 HD13 0.07 0.03 -0.06 -0.04 0.93 0.93 2ogeA1 LEU 40 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 2ogeA1 LEU 41 H 0.04 0.17 0.11 -0.55 8.37 8.14 2ogeA1 LEU 41 HA 0.03 0.04 0.36 -0.75 4.35 4.03 2ogeA1 LEU 41 HB2 0.02 0.11 -0.10 -0.04 1.64 1.63 2ogeA1 LEU 41 HB3 0.02 0.06 0.17 -0.04 1.64 1.86 2ogeA1 LEU 41 HG 0.05 -0.13 -0.10 -0.04 1.64 1.41 2ogeA1 LEU 41 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 2ogeA1 LEU 41 HD23 0.04 0.01 0.05 -0.04 0.89 0.96 2ogeA1 GLY 42 H 0.02 -0.11 -0.23 -0.55 8.43 7.56 2ogeA1 GLY 42 HA2 -0.01 0.35 0.79 -0.51 4.01 4.63 2ogeA1 GLY 42 HA3 -0.01 0.01 0.22 -0.51 4.01 3.72 2ogeA1 PRO 43 HA 0.01 0.14 0.49 -0.51 4.44 4.57 2ogeA1 PRO 43 HB2 0.00 0.06 -0.04 -0.04 2.28 2.27 2ogeA1 PRO 43 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 2ogeA1 PRO 43 HG2 -0.01 0.07 0.08 -0.04 2.03 2.12 2ogeA1 PRO 43 HG3 -0.02 0.13 0.08 -0.04 2.03 2.18 2ogeA1 PRO 43 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2ogeA1 PRO 43 HD3 -0.02 0.24 0.18 -0.04 3.65 4.02 2ogeA1 GLU 44 H 0.01 0.13 -0.15 -0.55 8.60 8.05 2ogeA1 GLU 44 HA 0.03 0.17 0.43 -0.75 4.29 4.17 2ogeA1 GLU 44 HB2 0.01 -0.09 0.06 -0.04 2.09 2.03 2ogeA1 GLU 44 HB3 0.00 0.05 -0.09 -0.04 1.99 1.91 2ogeA1 GLU 44 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 2ogeA1 GLU 44 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 2ogeA1 LEU 45 H 0.04 0.02 -0.31 -0.55 8.37 7.57 2ogeA1 LEU 45 HA 0.11 0.08 0.40 -0.75 4.35 4.19 2ogeA1 LEU 45 HB2 0.05 0.03 0.03 -0.04 1.64 1.71 2ogeA1 LEU 45 HB3 0.05 0.03 0.07 -0.04 1.64 1.75 2ogeA1 LEU 45 HG 0.09 0.06 -0.17 -0.04 1.64 1.57 2ogeA1 LEU 45 HD13 0.14 0.00 0.09 -0.04 0.93 1.12 2ogeA1 LEU 45 HD23 0.06 0.03 0.06 -0.04 0.89 1.00 2ogeA1 GLU 46 H 0.05 0.30 -0.24 -0.55 8.60 8.17 2ogeA1 GLU 46 HA 0.06 0.08 0.41 -0.75 4.29 4.09 2ogeA1 GLU 46 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 2ogeA1 GLU 46 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2ogeA1 GLU 46 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 2ogeA1 GLU 46 HG3 0.03 0.07 -0.02 -0.04 2.34 2.38 2ogeA1 GLY 47 H 0.05 0.61 -0.18 -0.55 8.43 8.36 2ogeA1 GLY 47 HA2 0.02 0.03 0.42 -0.51 4.01 3.98 2ogeA1 GLY 47 HA3 0.04 0.08 0.31 -0.51 4.01 3.93 2ogeA1 PHE 48 H 0.17 0.62 -0.20 -0.55 8.34 8.37 2ogeA1 PHE 48 HA -0.04 0.04 0.37 -0.75 4.62 4.24 2ogeA1 PHE 48 HB2 -0.09 0.10 0.05 -0.04 3.15 3.17 2ogeA1 PHE 48 HB3 -0.05 -0.01 0.10 -0.04 3.06 3.06 2ogeA1 PHE 48 HD2 -0.13 0.00 -0.17 -0.04 7.28 6.95 2ogeA1 PHE 48 HE2 -0.41 0.04 -0.21 -0.04 7.38 6.75 2ogeA1 PHE 48 HZ -1.36 0.03 -0.18 -0.04 7.32 5.78 2ogeA1 GLU 49 H 0.10 0.65 -0.13 -0.55 8.60 8.67 2ogeA1 GLU 49 HA -0.09 -0.07 0.30 -0.75 4.29 3.67 2ogeA1 GLU 49 HB2 0.06 0.08 0.23 -0.04 2.09 2.41 2ogeA1 GLU 49 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 2ogeA1 GLU 49 HG2 0.15 -0.13 -0.18 -0.04 2.34 2.13 2ogeA1 GLU 49 HG3 0.18 -0.02 0.08 -0.04 2.34 2.55 2ogeA1 ALA 50 H -0.01 0.62 -0.18 -0.55 8.40 8.29 2ogeA1 ALA 50 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2ogeA1 ALA 50 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2ogeA1 GLU 51 H -0.07 0.66 -0.12 -0.55 8.60 8.53 2ogeA1 GLU 51 HA -0.04 0.01 0.46 -0.75 4.29 3.96 2ogeA1 GLU 51 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 2ogeA1 GLU 51 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 2ogeA1 GLU 51 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2ogeA1 GLU 51 HG3 -0.01 0.04 0.10 -0.04 2.34 2.43 2ogeA1 PHE 52 H -0.32 1.01 -0.05 -0.55 8.34 8.43 2ogeA1 PHE 52 HA -0.28 0.01 0.37 -0.75 4.62 3.96 2ogeA1 PHE 52 HB2 -1.56 0.00 -0.03 -0.04 3.15 1.52 2ogeA1 PHE 52 HB3 -0.57 0.01 -0.04 -0.04 3.06 2.41 2ogeA1 PHE 52 HD2 -0.20 0.00 -0.16 -0.04 7.28 6.89 2ogeA1 PHE 52 HE2 -0.27 -0.01 -0.17 -0.04 7.38 6.88 2ogeA1 PHE 52 HZ -1.35 -0.03 -0.14 -0.04 7.32 5.76 2ogeA1 ALA 53 H -0.09 0.71 -0.24 -0.55 8.40 8.24 2ogeA1 ALA 53 HA -0.17 -0.03 0.19 -0.75 4.34 3.58 2ogeA1 ALA 53 HB3 -0.05 -0.00 -0.25 -0.04 1.41 1.06 2ogeA1 ALA 54 H -0.08 0.55 -0.14 -0.55 8.40 8.19 2ogeA1 ALA 54 HA -0.08 0.05 0.43 -0.75 4.34 3.99 2ogeA1 ALA 54 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 2ogeA1 TYR 55 H -0.02 0.47 -0.27 -0.55 8.29 7.92 2ogeA1 TYR 55 HA -0.11 0.00 0.39 -0.75 4.56 4.09 2ogeA1 TYR 55 HB2 -0.10 0.03 0.09 -0.04 3.06 3.04 2ogeA1 TYR 55 HB3 -0.31 0.12 0.11 -0.04 2.98 2.85 2ogeA1 TYR 55 HD2 -0.17 0.01 -0.10 -0.04 7.15 6.85 2ogeA1 TYR 55 HE2 0.03 -0.10 -0.04 -0.04 6.85 6.70 2ogeA1 CYS 56 H -0.26 0.45 -0.35 -0.55 8.50 7.80 2ogeA1 CYS 56 HA -0.23 0.07 0.47 -0.75 4.58 4.14 2ogeA1 CYS 56 HB2 -0.27 0.02 -0.09 -0.04 2.97 2.60 2ogeA1 CYS 56 HB3 -0.12 -0.05 -0.10 -0.04 2.97 2.67 2ogeA1 GLU 57 H -0.15 0.43 -0.72 -0.55 8.60 7.61 2ogeA1 GLU 57 HA -0.09 0.07 0.31 -0.75 4.29 3.83 2ogeA1 GLU 57 HB2 -0.08 0.05 -0.04 -0.04 2.09 1.98 2ogeA1 GLU 57 HB3 -0.07 -0.11 0.23 -0.04 1.99 2.00 2ogeA1 GLU 57 HG2 -0.09 -0.00 0.05 -0.04 2.34 2.25 2ogeA1 GLU 57 HG3 -0.15 0.19 -0.12 -0.04 2.34 2.22 2ogeA1 THR 58 H -0.10 0.71 -0.09 -0.55 8.28 8.25 2ogeA1 THR 58 HA -0.06 0.08 0.85 -0.75 4.39 4.51 2ogeA1 THR 58 HB -0.03 0.26 -0.25 -0.04 4.32 4.26 2ogeA1 THR 58 HG23 -0.04 -0.04 -0.24 -0.04 1.22 0.86 2ogeA1 ASP 59 H -0.10 0.17 0.12 -0.55 8.40 8.04 2ogeA1 ASP 59 HA -0.22 0.13 0.61 -0.75 4.63 4.39 2ogeA1 ASP 59 HB2 -0.30 0.03 0.20 -0.04 2.71 2.61 2ogeA1 ASP 59 HB3 -0.93 -0.04 -0.06 -0.04 2.70 1.64 2ogeA1 HIS 60 H -0.03 0.41 0.19 -0.55 8.41 8.44 2ogeA1 HIS 60 HA 0.01 0.21 0.97 -0.75 4.63 5.07 2ogeA1 HIS 60 HB2 0.03 -0.03 -0.04 -0.04 3.26 3.18 2ogeA1 HIS 60 HB3 0.03 0.00 -0.06 -0.04 3.20 3.12 2ogeA1 HIS 60 HD2 0.01 0.02 -0.44 -0.04 6.97 6.52 2ogeA1 HIS 60 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.63 2ogeA1 ALA 61 H 0.12 0.27 0.11 -0.55 8.40 8.36 2ogeA1 ALA 61 HA 0.18 0.24 0.89 -0.75 4.34 4.89 2ogeA1 ALA 61 HB3 0.14 -0.00 -0.02 -0.04 1.41 1.48 2ogeA1 VAL 62 H 0.18 0.84 0.23 -0.55 8.24 8.94 2ogeA1 VAL 62 HA 0.11 0.17 1.02 -0.75 4.13 4.68 2ogeA1 VAL 62 HB 0.09 -0.05 0.12 -0.04 2.12 2.24 2ogeA1 VAL 62 HG13 0.06 0.00 -0.27 -0.04 0.97 0.73 2ogeA1 VAL 62 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 2ogeA1 GLY 63 H 0.15 0.16 0.07 -0.55 8.43 8.27 2ogeA1 GLY 63 HA2 0.25 0.15 0.67 -0.51 4.01 4.57 2ogeA1 GLY 63 HA3 0.20 -0.04 0.36 -0.51 4.01 4.03 2ogeA1 VAL 64 H 0.15 0.69 0.16 -0.55 8.24 8.69 2ogeA1 VAL 64 HA 0.06 0.46 0.67 -0.75 4.13 4.57 2ogeA1 VAL 64 HB 0.03 -0.19 0.01 -0.04 2.12 1.93 2ogeA1 VAL 64 HG13 0.05 0.09 -0.30 -0.04 0.97 0.77 2ogeA1 VAL 64 HG23 0.04 -0.06 -0.35 -0.04 0.95 0.54 2ogeA1 ASN 65 H 0.03 0.15 -0.19 -0.55 8.53 7.98 2ogeA1 ASN 65 HA 0.06 0.28 0.38 -0.75 4.76 4.72 2ogeA1 ASN 65 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 2ogeA1 ASN 65 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 2ogeA1 ASN 65 HD21 0.04 -0.02 -0.02 -0.04 7.03 7.00 2ogeA1 ASN 65 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 2ogeA1 SER 66 H 0.03 0.21 -0.19 -0.55 8.46 7.97 2ogeA1 SER 66 HA 0.04 0.25 0.23 -0.75 4.49 4.25 2ogeA1 SER 66 HB2 0.05 -0.06 0.15 -0.04 3.95 4.04 2ogeA1 SER 66 HB3 0.05 0.26 -0.26 -0.04 3.93 3.94 2ogeA1 GLY 67 H 0.01 0.19 0.22 -0.55 8.43 8.31 2ogeA1 GLY 67 HA2 -0.05 0.28 0.30 -0.51 4.01 4.03 2ogeA1 GLY 67 HA3 -0.02 0.05 0.24 -0.51 4.01 3.77 2ogeA1 MET 68 H 0.01 0.06 -0.20 -0.55 8.47 7.80 2ogeA1 MET 68 HA -0.00 0.15 0.36 -0.75 4.52 4.27 2ogeA1 MET 68 HB2 0.01 -0.04 0.04 -0.04 2.15 2.13 2ogeA1 MET 68 HB3 0.00 0.07 -0.11 -0.04 2.03 1.96 2ogeA1 MET 68 HG2 -0.01 0.03 0.05 -0.04 2.63 2.66 2ogeA1 MET 68 HG3 -0.01 -0.06 -0.01 -0.04 2.56 2.43 2ogeA1 MET 68 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.98 2ogeA1 ASP 69 H 0.01 0.03 -0.29 -0.55 8.40 7.59 2ogeA1 ASP 69 HA -0.00 0.15 0.37 -0.75 4.63 4.39 2ogeA1 ASP 69 HB2 0.01 -0.13 0.02 -0.04 2.71 2.57 2ogeA1 ASP 69 HB3 -0.00 0.09 -0.05 -0.04 2.70 2.70 2ogeA1 ALA 70 H -0.00 0.39 -0.36 -0.55 8.40 7.88 2ogeA1 ALA 70 HA 0.02 0.05 0.24 -0.75 4.34 3.89 2ogeA1 ALA 70 HB3 0.00 0.02 -0.02 -0.04 1.41 1.38 2ogeA1 LEU 71 H -0.02 0.40 -0.25 -0.55 8.37 7.95 2ogeA1 LEU 71 HA -0.04 0.04 0.30 -0.75 4.35 3.90 2ogeA1 LEU 71 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 2ogeA1 LEU 71 HB3 -0.04 0.05 -0.11 -0.04 1.64 1.50 2ogeA1 LEU 71 HG -0.06 -0.04 -0.02 -0.04 1.64 1.48 2ogeA1 LEU 71 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 2ogeA1 LEU 71 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.62 2ogeA1 GLN 72 H -0.02 0.45 -0.15 -0.55 8.47 8.22 2ogeA1 GLN 72 HA -0.02 0.17 0.41 -0.75 4.36 4.16 2ogeA1 GLN 72 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.13 2ogeA1 GLN 72 HB3 -0.01 -0.08 0.08 -0.04 2.02 1.97 2ogeA1 GLN 72 HG2 -0.01 -0.02 -0.22 -0.04 2.40 2.10 2ogeA1 GLN 72 HG3 -0.01 0.17 -0.05 -0.04 2.39 2.46 2ogeA1 GLN 72 HE21 -0.01 -0.04 -0.11 -0.04 6.97 6.77 2ogeA1 GLN 72 HE22 -0.01 0.04 -0.16 -0.04 7.69 7.51 2ogeA1 LEU 73 H -0.01 0.95 -0.06 -0.55 8.37 8.70 2ogeA1 LEU 73 HA -0.02 0.07 0.40 -0.75 4.35 4.05 2ogeA1 LEU 73 HB2 0.00 0.04 -0.03 -0.04 1.64 1.61 2ogeA1 LEU 73 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2ogeA1 LEU 73 HG -0.01 0.06 -0.04 -0.04 1.64 1.62 2ogeA1 LEU 73 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.68 2ogeA1 LEU 73 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2ogeA1 ALA 74 H -0.02 0.43 -0.37 -0.55 8.40 7.90 2ogeA1 ALA 74 HA -0.02 0.01 0.37 -0.75 4.34 3.94 2ogeA1 ALA 74 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2ogeA1 LEU 75 H -0.04 0.56 -0.16 -0.55 8.37 8.18 2ogeA1 LEU 75 HA -0.07 0.02 0.30 -0.75 4.35 3.84 2ogeA1 LEU 75 HB2 -0.04 0.13 0.05 -0.04 1.64 1.74 2ogeA1 LEU 75 HB3 -0.04 -0.03 -0.07 -0.04 1.64 1.46 2ogeA1 LEU 75 HG -0.05 0.06 -0.01 -0.04 1.64 1.60 2ogeA1 LEU 75 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.58 2ogeA1 LEU 75 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.65 2ogeA1 ARG 76 H -0.03 0.52 -0.25 -0.55 8.46 8.14 2ogeA1 ARG 76 HA -0.03 0.19 0.39 -0.75 4.34 4.14 2ogeA1 ARG 76 HB2 -0.02 0.15 0.11 -0.04 1.90 2.09 2ogeA1 ARG 76 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 2ogeA1 ARG 76 HG2 -0.02 -0.03 -0.06 -0.04 1.67 1.52 2ogeA1 ARG 76 HG3 -0.02 0.10 0.03 -0.04 1.67 1.74 2ogeA1 ARG 76 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.10 2ogeA1 ARG 76 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.03 2ogeA1 GLY 77 H -0.04 0.77 -0.13 -0.55 8.43 8.49 2ogeA1 GLY 77 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 2ogeA1 GLY 77 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.74 2ogeA1 LEU 78 H -0.09 0.32 -0.86 -0.55 8.37 7.19 2ogeA1 LEU 78 HA -0.18 0.06 0.72 -0.75 4.35 4.20 2ogeA1 LEU 78 HB2 -0.23 0.08 0.08 -0.04 1.64 1.53 2ogeA1 LEU 78 HB3 -0.70 -0.04 0.15 -0.04 1.64 1.01 2ogeA1 LEU 78 HG -0.15 0.12 -0.08 -0.04 1.64 1.49 2ogeA1 LEU 78 HD13 -0.22 -0.04 -0.10 -0.04 0.93 0.53 2ogeA1 LEU 78 HD23 -0.29 -0.02 -0.02 -0.04 0.89 0.52 2ogeA1 GLY 79 H -0.06 0.56 -0.38 -0.55 8.43 8.00 2ogeA1 GLY 79 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 2ogeA1 GLY 79 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.84 2ogeA1 ILE 80 H -0.05 0.47 -0.14 -0.55 8.25 7.98 2ogeA1 ILE 80 HA -0.01 0.08 0.55 -0.75 4.18 4.05 2ogeA1 ILE 80 HB -0.04 0.06 -0.02 -0.04 1.89 1.84 2ogeA1 ILE 80 HG12 -0.01 -0.10 -0.14 -0.04 1.49 1.20 2ogeA1 ILE 80 HG13 0.01 0.07 -0.10 -0.04 1.21 1.14 2ogeA1 ILE 80 HG23 -0.03 -0.03 -0.27 -0.04 0.93 0.55 2ogeA1 ILE 80 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 2ogeA1 GLY 81 H -0.01 0.19 0.11 -0.55 8.43 8.18 2ogeA1 GLY 81 HA2 -0.01 0.21 0.35 -0.51 4.01 4.04 2ogeA1 GLY 81 HA3 -0.01 0.06 0.31 -0.51 4.01 3.86 2ogeA1 PRO 82 HA -0.01 0.29 0.27 -0.51 4.44 4.48 2ogeA1 PRO 82 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.21 2ogeA1 PRO 82 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2ogeA1 PRO 82 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 2ogeA1 PRO 82 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 2ogeA1 PRO 82 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2ogeA1 PRO 82 HD3 -0.01 0.41 0.29 -0.04 3.65 4.30 2ogeA1 GLY 83 H -0.01 0.20 0.20 -0.55 8.43 8.27 2ogeA1 GLY 83 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.81 2ogeA1 GLY 83 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 2ogeA1 ASP 84 H -0.01 0.49 -0.27 -0.55 8.40 8.06 2ogeA1 ASP 84 HA -0.02 0.29 0.92 -0.75 4.63 5.07 2ogeA1 ASP 84 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 2ogeA1 ASP 84 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2ogeA1 GLU 85 H -0.03 0.66 0.35 -0.55 8.60 9.03 2ogeA1 GLU 85 HA -0.07 0.31 1.00 -0.75 4.29 4.78 2ogeA1 GLU 85 HB2 -0.05 -0.08 -0.30 -0.04 2.09 1.62 2ogeA1 GLU 85 HB3 -0.08 -0.01 -0.11 -0.04 1.99 1.75 2ogeA1 GLU 85 HG2 -0.06 0.05 -0.12 -0.04 2.34 2.16 2ogeA1 GLU 85 HG3 -0.04 0.04 -0.32 -0.04 2.34 1.98 2ogeA1 VAL 86 H -0.12 0.80 0.26 -0.55 8.24 8.63 2ogeA1 VAL 86 HA -0.08 0.19 0.98 -0.75 4.13 4.47 2ogeA1 VAL 86 HB -0.13 -0.05 -0.08 -0.04 2.12 1.83 2ogeA1 VAL 86 HG13 -0.10 -0.00 -0.35 -0.04 0.97 0.47 2ogeA1 VAL 86 HG23 -0.06 -0.00 -0.31 -0.04 0.95 0.54 2ogeA1 ILE 87 H -0.10 0.59 0.33 -0.55 8.25 8.52 2ogeA1 ILE 87 HA -0.18 0.25 0.79 -0.75 4.18 4.28 2ogeA1 ILE 87 HB -0.10 -0.08 0.19 -0.04 1.89 1.86 2ogeA1 ILE 87 HG12 -0.12 0.08 -0.06 -0.04 1.49 1.34 2ogeA1 ILE 87 HG13 -0.12 -0.03 -0.10 -0.04 1.21 0.92 2ogeA1 ILE 87 HG23 -0.11 -0.01 -0.15 -0.04 0.93 0.62 2ogeA1 ILE 87 HD13 -0.10 0.00 -0.23 -0.04 0.88 0.51 2ogeA1 VAL 88 H -0.29 0.73 0.27 -0.55 8.24 8.40 2ogeA1 VAL 88 HA -0.18 0.24 0.86 -0.75 4.13 4.30 2ogeA1 VAL 88 HB -0.31 -0.01 -0.04 -0.04 2.12 1.71 2ogeA1 VAL 88 HG13 -0.34 0.04 -0.24 -0.04 0.97 0.39 2ogeA1 VAL 88 HG23 -1.18 -0.02 -0.45 -0.04 0.95 -0.74 2ogeA1 PRO 89 HA -0.01 0.26 0.73 -0.51 4.44 4.91 2ogeA1 PRO 89 HB2 0.03 0.10 -0.14 -0.04 2.28 2.23 2ogeA1 PRO 89 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2ogeA1 PRO 89 HG2 -0.04 -0.02 0.11 -0.04 2.03 2.03 2ogeA1 PRO 89 HG3 -0.06 -0.09 0.18 -0.04 2.03 2.01 2ogeA1 PRO 89 HD2 0.01 0.01 0.12 -0.04 3.68 3.78 2ogeA1 PRO 89 HD3 -0.09 0.52 0.27 -0.04 3.65 4.30 2ogeA1 SER 90 H 0.07 0.73 0.09 -0.55 8.46 8.81 2ogeA1 SER 90 HA 0.37 0.13 0.40 -0.75 4.49 4.64 2ogeA1 SER 90 HB2 0.04 -0.04 -0.01 -0.04 3.95 3.90 2ogeA1 SER 90 HB3 0.05 0.06 -0.20 -0.04 3.93 3.80 2ogeA1 HIS 91 H 0.14 0.14 -0.21 -0.55 8.41 7.94 2ogeA1 HIS 91 HA 0.00 0.12 0.91 -0.75 4.63 4.91 2ogeA1 HIS 91 HB2 0.00 -0.07 -0.01 -0.04 3.26 3.14 2ogeA1 HIS 91 HB3 -0.07 0.02 0.12 -0.04 3.20 3.22 2ogeA1 HIS 91 HD2 -0.52 0.17 0.06 -0.04 6.97 6.63 2ogeA1 HIS 91 HE1 -0.22 0.07 -0.03 -0.04 7.75 7.53 2ogeA1 THR 92 H -0.19 0.35 0.12 -0.55 8.28 8.01 2ogeA1 THR 92 HA -0.29 0.08 0.38 -0.75 4.39 3.80 2ogeA1 THR 92 HB -0.05 0.17 -0.25 -0.04 4.32 4.14 2ogeA1 THR 92 HG23 0.07 0.03 -0.43 -0.04 1.22 0.85 2ogeA1 TYR 93 H -0.07 0.12 0.12 -0.55 8.29 7.91 2ogeA1 TYR 93 HA -1.07 0.18 0.65 -0.75 4.56 3.57 2ogeA1 TYR 93 HB2 -0.43 0.11 0.06 -0.04 3.06 2.75 2ogeA1 TYR 93 HB3 -0.20 -0.04 0.13 -0.04 2.98 2.82 2ogeA1 TYR 93 HD2 -0.48 0.04 0.03 -0.04 7.15 6.70 2ogeA1 TYR 93 HE2 -0.09 0.05 0.01 -0.04 6.85 6.77 2ogeA1 ILE 94 H -0.71 0.24 0.17 -0.55 8.25 7.39 2ogeA1 ILE 94 HA -0.54 0.10 0.31 -0.75 4.18 3.29 2ogeA1 ILE 94 HB -0.42 0.10 0.15 -0.04 1.89 1.67 2ogeA1 ILE 94 HG12 -0.14 -0.04 -0.12 -0.04 1.49 1.15 2ogeA1 ILE 94 HG13 -0.19 0.04 0.05 -0.04 1.21 1.06 2ogeA1 ILE 94 HG23 -0.61 0.00 0.02 -0.04 0.93 0.30 2ogeA1 ILE 94 HD13 -0.11 0.03 -0.03 -0.04 0.88 0.74 2ogeA1 ALA 95 H -1.24 0.08 -0.33 -0.55 8.40 6.37 2ogeA1 ALA 95 HA -0.18 0.07 0.31 -0.75 4.34 3.78 2ogeA1 ALA 95 HB3 -0.07 0.00 -0.01 -0.04 1.41 1.29 2ogeA1 SER 96 H -0.10 0.47 -0.28 -0.55 8.46 8.00 2ogeA1 SER 96 HA 0.00 0.01 0.34 -0.75 4.49 4.09 2ogeA1 SER 96 HB2 0.15 0.09 0.00 -0.04 3.95 4.15 2ogeA1 SER 96 HB3 0.06 0.09 -0.05 -0.04 3.93 3.99 2ogeA1 TRP 97 H 0.25 0.25 -0.23 -0.55 7.97 7.69 2ogeA1 TRP 97 HA -0.11 0.13 0.46 -0.75 4.62 4.35 2ogeA1 TRP 97 HB2 -0.15 0.04 0.05 -0.04 3.23 3.12 2ogeA1 TRP 97 HB3 -0.32 0.05 -0.09 -0.04 3.23 2.84 2ogeA1 TRP 97 HD1 -0.18 -0.15 -0.21 -0.04 7.22 6.64 2ogeA1 TRP 97 HE1 -0.15 0.40 -0.13 -0.04 10.20 10.28 2ogeA1 TRP 97 HE3 -1.67 0.04 -0.12 -0.04 7.59 5.79 2ogeA1 TRP 97 HZ2 -0.12 -0.05 -0.09 -0.04 7.44 7.14 2ogeA1 TRP 97 HZ3 -0.40 0.10 -0.11 -0.04 7.13 6.67 2ogeA1 TRP 97 HH2 -0.10 -0.00 -0.06 -0.04 7.19 6.98 2ogeA1 LEU 98 H 0.13 0.50 -0.06 -0.55 8.37 8.39 2ogeA1 LEU 98 HA 0.20 0.09 0.34 -0.75 4.35 4.22 2ogeA1 LEU 98 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 2ogeA1 LEU 98 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 2ogeA1 LEU 98 HG 0.07 0.12 -0.10 -0.04 1.64 1.69 2ogeA1 LEU 98 HD13 -0.11 -0.04 -0.13 -0.04 0.93 0.60 2ogeA1 LEU 98 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 2ogeA1 ALA 99 H 0.03 0.53 -0.29 -0.55 8.40 8.13 2ogeA1 ALA 99 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 2ogeA1 ALA 99 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 2ogeA1 VAL 100 H 0.02 0.30 -0.42 -0.55 8.24 7.59 2ogeA1 VAL 100 HA -0.03 0.06 0.36 -0.75 4.13 3.77 2ogeA1 VAL 100 HB -0.05 0.12 0.04 -0.04 2.12 2.18 2ogeA1 VAL 100 HG13 -0.08 0.04 -0.53 -0.04 0.97 0.36 2ogeA1 VAL 100 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 2ogeA1 SER 101 H 0.09 0.49 -0.09 -0.55 8.46 8.40 2ogeA1 SER 101 HA 0.06 0.24 0.28 -0.75 4.49 4.31 2ogeA1 SER 101 HB2 0.13 -0.01 0.09 -0.04 3.95 4.12 2ogeA1 SER 101 HB3 0.07 -0.03 -0.02 -0.04 3.93 3.91 2ogeA1 ALA 102 H 0.03 0.52 -0.30 -0.55 8.40 8.10 2ogeA1 ALA 102 HA 0.00 0.01 0.33 -0.75 4.34 3.93 2ogeA1 ALA 102 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 2ogeA1 THR 103 H -0.00 0.47 -0.51 -0.55 8.28 7.70 2ogeA1 THR 103 HA -0.01 0.07 0.60 -0.75 4.39 4.30 2ogeA1 THR 103 HB -0.02 0.14 0.03 -0.04 4.32 4.43 2ogeA1 THR 103 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.19 2ogeA1 GLY 104 H 0.00 0.55 -0.39 -0.55 8.43 8.04 2ogeA1 GLY 104 HA2 0.00 0.00 0.29 -0.51 4.01 3.79 2ogeA1 GLY 104 HA3 -0.00 0.08 0.65 -0.51 4.01 4.22 2ogeA1 ALA 105 H -0.01 0.07 -0.61 -0.55 8.40 7.30 2ogeA1 ALA 105 HA -0.02 0.09 0.34 -0.75 4.34 3.99 2ogeA1 ALA 105 HB3 -0.03 -0.01 -0.22 -0.04 1.41 1.10 2ogeA1 THR 106 H -0.04 0.82 0.24 -0.55 8.28 8.75 2ogeA1 THR 106 HA -0.03 0.19 0.80 -0.75 4.39 4.60 2ogeA1 THR 106 HB -0.05 -0.02 0.09 -0.04 4.32 4.29 2ogeA1 THR 106 HG23 -0.05 0.01 -0.14 -0.04 1.22 0.99 2ogeA1 PRO 107 HA -0.29 0.26 0.71 -0.51 4.44 4.61 2ogeA1 PRO 107 HB2 -1.04 -0.04 -0.14 -0.04 2.28 1.02 2ogeA1 PRO 107 HB3 -0.48 -0.02 -0.01 -0.04 2.02 1.47 2ogeA1 PRO 107 HG2 -0.22 0.02 0.04 -0.04 2.03 1.83 2ogeA1 PRO 107 HG3 -0.05 0.01 0.00 -0.04 2.03 1.96 2ogeA1 PRO 107 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 2ogeA1 PRO 107 HD3 -0.03 0.30 -0.01 -0.04 3.65 3.87 2ogeA1 VAL 108 H -0.32 0.61 0.28 -0.55 8.24 8.26 2ogeA1 VAL 108 HA -0.28 0.22 0.87 -0.75 4.13 4.19 2ogeA1 VAL 108 HB -0.17 -0.08 0.04 -0.04 2.12 1.87 2ogeA1 VAL 108 HG13 -0.12 0.03 -0.07 -0.04 0.97 0.77 2ogeA1 VAL 108 HG23 -0.13 0.03 -0.26 -0.04 0.95 0.55 2ogeA1 PRO 109 HA -0.28 0.25 0.35 -0.51 4.44 4.25 2ogeA1 PRO 109 HB2 0.01 -0.08 -0.17 -0.04 2.28 2.00 2ogeA1 PRO 109 HB3 0.09 0.00 -0.13 -0.04 2.02 1.94 2ogeA1 PRO 109 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2ogeA1 PRO 109 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 2ogeA1 PRO 109 HD2 -0.20 0.13 0.23 -0.04 3.68 3.80 2ogeA1 PRO 109 HD3 -0.51 0.32 0.05 -0.04 3.65 3.47 2ogeA1 VAL 110 H -0.07 0.43 0.41 -0.55 8.24 8.47 2ogeA1 VAL 110 HA -0.04 0.19 0.94 -0.75 4.13 4.46 2ogeA1 VAL 110 HB -0.06 -0.06 -0.01 -0.04 2.12 1.95 2ogeA1 VAL 110 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 2ogeA1 VAL 110 HG23 -0.08 0.06 -0.20 -0.04 0.95 0.69 2ogeA1 GLU 111 H -0.01 0.22 0.13 -0.55 8.60 8.40 2ogeA1 GLU 111 HA 0.05 -0.03 0.50 -0.75 4.29 4.05 2ogeA1 GLU 111 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 2ogeA1 GLU 111 HB3 0.03 0.10 0.09 -0.04 1.99 2.17 2ogeA1 GLU 111 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2ogeA1 GLU 111 HG3 -0.01 0.13 0.08 -0.04 2.34 2.50 2ogeA1 PRO 112 HA 0.11 0.09 0.37 -0.51 4.44 4.49 2ogeA1 PRO 112 HB2 0.20 0.34 -0.03 -0.04 2.28 2.74 2ogeA1 PRO 112 HB3 0.14 0.03 -0.21 -0.04 2.02 1.93 2ogeA1 PRO 112 HG2 0.19 0.11 -0.12 -0.04 2.03 2.17 2ogeA1 PRO 112 HG3 0.12 0.01 -0.05 -0.04 2.03 2.07 2ogeA1 PRO 112 HD2 0.09 0.02 0.10 -0.04 3.68 3.84 2ogeA1 PRO 112 HD3 0.11 -0.03 0.13 -0.04 3.65 3.82 2ogeA1 HIS 113 H 0.24 0.60 0.26 -0.55 8.41 8.97 2ogeA1 HIS 113 HA 0.06 -0.04 0.47 -0.75 4.63 4.36 2ogeA1 HIS 113 HB2 0.09 0.10 0.15 -0.04 3.26 3.57 2ogeA1 HIS 113 HB3 0.15 -0.05 0.22 -0.04 3.20 3.48 2ogeA1 HIS 113 HD2 0.03 -0.03 0.11 -0.04 6.97 7.04 2ogeA1 HIS 113 HE1 0.03 0.11 0.01 -0.04 7.75 7.85 2ogeA1 GLU 114 H -0.60 0.08 0.18 -0.55 8.60 7.73 2ogeA1 GLU 114 HA -0.04 0.13 0.38 -0.75 4.29 4.02 2ogeA1 GLU 114 HB2 -0.07 0.05 0.08 -0.04 2.09 2.11 2ogeA1 GLU 114 HB3 -0.16 -0.01 0.13 -0.04 1.99 1.91 2ogeA1 GLU 114 HG2 -0.58 -0.14 0.10 -0.04 2.34 1.68 2ogeA1 GLU 114 HG3 -0.04 0.09 -0.28 -0.04 2.34 2.07 2ogeA1 ASP 115 H 0.67 -0.10 -0.28 -0.55 8.40 8.14 2ogeA1 ASP 115 HA 0.12 0.38 1.16 -0.75 4.63 5.53 2ogeA1 ASP 115 HB2 0.31 -0.06 -0.05 -0.04 2.71 2.87 2ogeA1 ASP 115 HB3 0.15 0.05 0.06 -0.04 2.70 2.92 2ogeA1 HIS 116 H 0.44 0.05 -0.10 -0.55 8.41 8.25 2ogeA1 HIS 116 HA 0.07 0.30 0.89 -0.75 4.63 5.13 2ogeA1 HIS 116 HB2 -0.06 -0.06 -0.06 -0.04 3.26 3.04 2ogeA1 HIS 116 HB3 0.05 -0.13 0.06 -0.04 3.20 3.14 2ogeA1 HIS 116 HD2 -0.02 0.26 0.02 -0.04 6.97 7.19 2ogeA1 HIS 116 HE1 0.10 0.14 -0.33 -0.04 7.75 7.62 2ogeA1 PRO 117 HA 0.23 0.12 0.32 -0.51 4.44 4.59 2ogeA1 PRO 117 HB2 -0.19 -0.04 0.09 -0.04 2.28 2.09 2ogeA1 PRO 117 HB3 0.22 0.07 0.05 -0.04 2.02 2.31 2ogeA1 PRO 117 HG2 -0.24 0.06 -0.05 -0.04 2.03 1.75 2ogeA1 PRO 117 HG3 0.04 0.08 0.00 -0.04 2.03 2.12 2ogeA1 PRO 117 HD2 -1.19 0.08 0.11 -0.04 3.68 2.64 2ogeA1 PRO 117 HD3 -0.28 0.22 0.22 -0.04 3.65 3.77 2ogeA1 THR 118 H 0.17 0.08 -0.75 -0.55 8.28 7.23 2ogeA1 THR 118 HA 0.03 0.25 1.07 -0.75 4.39 4.99 2ogeA1 THR 118 HB 0.09 -0.10 0.17 -0.04 4.32 4.43 2ogeA1 THR 118 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 2ogeA1 LEU 119 H 0.02 0.09 0.18 -0.55 8.37 8.11 2ogeA1 LEU 119 HA 0.04 0.15 0.27 -0.75 4.35 4.05 2ogeA1 LEU 119 HB2 -0.02 -0.10 0.15 -0.04 1.64 1.63 2ogeA1 LEU 119 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 2ogeA1 LEU 119 HG -0.03 0.06 -0.20 -0.04 1.64 1.43 2ogeA1 LEU 119 HD13 -0.03 0.04 -0.11 -0.04 0.93 0.79 2ogeA1 LEU 119 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 2ogeA1 ASP 120 H 0.05 0.71 0.23 -0.55 8.40 8.84 2ogeA1 ASP 120 HA 0.14 0.11 0.61 -0.75 4.63 4.74 2ogeA1 ASP 120 HB2 0.07 0.15 -0.31 -0.04 2.71 2.58 2ogeA1 ASP 120 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 2ogeA1 PRO 121 HA 0.00 0.09 0.30 -0.51 4.44 4.32 2ogeA1 PRO 121 HB2 0.03 0.06 -0.02 -0.04 2.28 2.30 2ogeA1 PRO 121 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 2ogeA1 PRO 121 HG2 0.04 0.03 0.13 -0.04 2.03 2.18 2ogeA1 PRO 121 HG3 0.01 0.02 0.14 -0.04 2.03 2.16 2ogeA1 PRO 121 HD2 0.13 0.02 0.28 -0.04 3.68 4.07 2ogeA1 PRO 121 HD3 0.07 0.47 0.42 -0.04 3.65 4.56 2ogeA1 LEU 122 H 0.05 0.10 -0.22 -0.55 8.37 7.75 2ogeA1 LEU 122 HA 0.01 0.13 0.42 -0.75 4.35 4.16 2ogeA1 LEU 122 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 2ogeA1 LEU 122 HB3 0.01 0.07 -0.02 -0.04 1.64 1.66 2ogeA1 LEU 122 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2ogeA1 LEU 122 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 2ogeA1 LEU 122 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 2ogeA1 LEU 123 H 0.01 0.08 -0.30 -0.55 8.37 7.60 2ogeA1 LEU 123 HA -0.02 0.11 0.47 -0.75 4.35 4.16 2ogeA1 LEU 123 HB2 -0.00 0.09 0.08 -0.04 1.64 1.76 2ogeA1 LEU 123 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.68 2ogeA1 LEU 123 HG -0.00 -0.12 -0.02 -0.04 1.64 1.46 2ogeA1 LEU 123 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.89 2ogeA1 LEU 123 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2ogeA1 VAL 124 H -0.02 0.30 -0.36 -0.55 8.24 7.61 2ogeA1 VAL 124 HA -0.06 0.05 0.38 -0.75 4.13 3.74 2ogeA1 VAL 124 HB -0.04 0.10 0.11 -0.04 2.12 2.25 2ogeA1 VAL 124 HG13 -0.08 0.01 -0.22 -0.04 0.97 0.63 2ogeA1 VAL 124 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 2ogeA1 GLU 125 H -0.05 0.36 -0.09 -0.55 8.60 8.27 2ogeA1 GLU 125 HA -0.17 0.04 0.31 -0.75 4.29 3.71 2ogeA1 GLU 125 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2ogeA1 GLU 125 HB3 -0.03 0.11 0.08 -0.04 1.99 2.11 2ogeA1 GLU 125 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.19 2ogeA1 GLU 125 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 2ogeA1 LYS 126 H -0.04 0.16 -0.45 -0.55 8.42 7.53 2ogeA1 LYS 126 HA -0.04 0.07 0.47 -0.75 4.32 4.06 2ogeA1 LYS 126 HB2 -0.03 0.08 0.05 -0.04 1.87 1.92 2ogeA1 LYS 126 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 2ogeA1 LYS 126 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 2ogeA1 LYS 126 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2ogeA1 LYS 126 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2ogeA1 LYS 126 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2ogeA1 LYS 126 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2ogeA1 LYS 126 HE3 -0.02 0.08 0.05 -0.04 2.99 3.06 2ogeA1 ALA 127 H -0.07 0.35 -0.19 -0.55 8.40 7.95 2ogeA1 ALA 127 HA -0.06 0.05 0.52 -0.75 4.34 4.10 2ogeA1 ALA 127 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.34 2ogeA1 ILE 128 H -0.11 0.24 -0.38 -0.55 8.25 7.44 2ogeA1 ILE 128 HA -0.11 -0.07 0.41 -0.75 4.18 3.66 2ogeA1 ILE 128 HB -0.22 0.11 0.05 -0.04 1.89 1.80 2ogeA1 ILE 128 HG12 -0.18 -0.06 -0.11 -0.04 1.49 1.10 2ogeA1 ILE 128 HG13 -0.25 0.01 0.02 -0.04 1.21 0.95 2ogeA1 ILE 128 HG23 -0.21 -0.01 -0.07 -0.04 0.93 0.60 2ogeA1 ILE 128 HD13 -0.54 -0.03 -0.13 -0.04 0.88 0.14 2ogeA1 THR 129 H -0.05 0.13 0.25 -0.55 8.28 8.06 2ogeA1 THR 129 HA -0.02 0.23 0.73 -0.75 4.39 4.58 2ogeA1 THR 129 HB -0.02 0.00 0.21 -0.04 4.32 4.47 2ogeA1 THR 129 HG23 -0.04 0.09 -0.17 -0.04 1.22 1.05 2ogeA1 PRO 130 HA 0.01 0.18 0.51 -0.51 4.44 4.63 2ogeA1 PRO 130 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 2ogeA1 PRO 130 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2ogeA1 PRO 130 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 2ogeA1 PRO 130 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2ogeA1 PRO 130 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2ogeA1 PRO 130 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 2ogeA1 ARG 131 H -0.02 0.02 -0.26 -0.55 8.46 7.65 2ogeA1 ARG 131 HA -0.01 0.19 0.64 -0.75 4.34 4.41 2ogeA1 ARG 131 HB2 -0.03 -0.06 -0.03 -0.04 1.90 1.74 2ogeA1 ARG 131 HB3 -0.02 0.28 0.19 -0.04 1.80 2.20 2ogeA1 ARG 131 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 2ogeA1 ARG 131 HG3 -0.02 -0.09 0.02 -0.04 1.67 1.55 2ogeA1 ARG 131 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.10 2ogeA1 ARG 131 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 2ogeA1 THR 132 H -0.02 0.26 -0.37 -0.55 8.28 7.60 2ogeA1 THR 132 HA -0.04 0.05 0.62 -0.75 4.39 4.27 2ogeA1 THR 132 HB -0.04 0.17 0.15 -0.04 4.32 4.56 2ogeA1 THR 132 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.01 2ogeA1 ARG 133 H -0.02 0.47 0.49 -0.55 8.46 8.85 2ogeA1 ARG 133 HA 0.01 0.34 1.09 -0.75 4.34 5.02 2ogeA1 ARG 133 HB2 0.03 -0.05 0.02 -0.04 1.90 1.85 2ogeA1 ARG 133 HB3 0.08 -0.00 0.14 -0.04 1.80 1.97 2ogeA1 ARG 133 HG2 0.00 0.12 -0.41 -0.04 1.67 1.34 2ogeA1 ARG 133 HG3 0.00 -0.10 0.03 -0.04 1.67 1.56 2ogeA1 ARG 133 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2ogeA1 ARG 133 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 2ogeA1 ALA 134 H -0.02 0.22 0.39 -0.55 8.40 8.44 2ogeA1 ALA 134 HA 0.02 0.20 0.69 -0.75 4.34 4.49 2ogeA1 ALA 134 HB3 0.03 0.02 -0.09 -0.04 1.41 1.32 2ogeA1 LEU 135 H -0.02 0.65 0.34 -0.55 8.37 8.80 2ogeA1 LEU 135 HA -0.08 0.08 0.85 -0.75 4.35 4.46 2ogeA1 LEU 135 HB2 -0.04 0.01 0.16 -0.04 1.64 1.73 2ogeA1 LEU 135 HB3 -0.06 -0.08 -0.02 -0.04 1.64 1.44 2ogeA1 LEU 135 HG -0.04 0.08 -0.13 -0.04 1.64 1.51 2ogeA1 LEU 135 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2ogeA1 LEU 135 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.65 2ogeA1 LEU 136 H -0.10 0.57 0.13 -0.55 8.37 8.42 2ogeA1 LEU 136 HA -0.09 0.43 1.19 -0.75 4.35 5.12 2ogeA1 LEU 136 HB2 -0.10 -0.02 -0.16 -0.04 1.64 1.33 2ogeA1 LEU 136 HB3 -0.12 -0.08 0.21 -0.04 1.64 1.61 2ogeA1 LEU 136 HG -0.09 0.32 0.09 -0.04 1.64 1.92 2ogeA1 LEU 136 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2ogeA1 LEU 136 HD23 -0.10 -0.06 -0.14 -0.04 0.89 0.56 2ogeA1 PRO 137 HA -0.12 0.04 0.49 -0.51 4.44 4.34 2ogeA1 PRO 137 HB2 -0.24 -0.04 -0.17 -0.04 2.28 1.79 2ogeA1 PRO 137 HB3 -0.10 -0.00 -0.01 -0.04 2.02 1.87 2ogeA1 PRO 137 HG2 -0.17 -0.04 -0.10 -0.04 2.03 1.68 2ogeA1 PRO 137 HG3 -0.09 0.04 -0.11 -0.04 2.03 1.83 2ogeA1 PRO 137 HD2 -0.12 0.34 -0.04 -0.04 3.68 3.82 2ogeA1 PRO 137 HD3 -0.09 0.12 -0.40 -0.04 3.65 3.24 2ogeA1 VAL 138 H -0.16 0.17 0.27 -0.55 8.24 7.97 2ogeA1 VAL 138 HA -0.29 0.16 0.93 -0.75 4.13 4.19 2ogeA1 VAL 138 HB -0.13 0.03 0.26 -0.04 2.12 2.25 2ogeA1 VAL 138 HG13 -0.12 -0.04 -0.09 -0.04 0.97 0.69 2ogeA1 VAL 138 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 2ogeA1 HIS 139 H -0.31 0.56 0.12 -0.55 8.41 8.23 2ogeA1 HIS 139 HA -0.03 0.21 0.76 -0.75 4.63 4.81 2ogeA1 HIS 139 HB2 -0.06 -0.08 0.06 -0.04 3.26 3.15 2ogeA1 HIS 139 HB3 -0.02 0.09 -0.33 -0.04 3.20 2.90 2ogeA1 HIS 139 HD2 -0.13 -0.03 -0.16 -0.04 6.97 6.60 2ogeA1 HIS 139 HE1 -0.13 0.03 -0.12 -0.04 7.75 7.49 2ogeA1 LEU 140 H -0.09 0.45 -0.12 -0.55 8.37 8.06 2ogeA1 LEU 140 HA -0.15 -0.09 0.41 -0.75 4.35 3.77 2ogeA1 LEU 140 HB2 -0.28 0.08 0.10 -0.04 1.64 1.49 2ogeA1 LEU 140 HB3 -0.49 0.08 0.01 -0.04 1.64 1.20 2ogeA1 LEU 140 HG -1.46 0.02 -0.05 -0.04 1.64 0.11 2ogeA1 LEU 140 HD13 -0.14 -0.04 0.01 -0.04 0.93 0.72 2ogeA1 LEU 140 HD23 -0.74 0.06 -0.07 -0.04 0.89 0.10 2ogeA1 TYR 141 H 0.03 0.10 0.15 -0.55 8.29 8.03 2ogeA1 TYR 141 HA 0.15 0.02 0.36 -0.75 4.56 4.34 2ogeA1 TYR 141 HB2 0.10 0.15 -0.03 -0.04 3.06 3.25 2ogeA1 TYR 141 HB3 0.11 0.22 0.22 -0.04 2.98 3.49 2ogeA1 TYR 141 HD2 -0.00 0.00 -0.06 -0.04 7.15 7.05 2ogeA1 TYR 141 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 2ogeA1 GLY 142 H 0.10 0.22 -0.67 -0.55 8.43 7.54 2ogeA1 GLY 142 HA2 0.05 0.21 0.30 -0.51 4.01 4.06 2ogeA1 GLY 142 HA3 -0.01 -0.11 0.80 -0.51 4.01 4.18 2ogeA1 HIS 143 H 0.09 0.61 -0.29 -0.55 8.41 8.28 2ogeA1 HIS 143 HA -0.10 0.15 0.81 -0.75 4.63 4.74 2ogeA1 HIS 143 HB2 -0.20 0.10 0.07 -0.04 3.26 3.19 2ogeA1 HIS 143 HB3 -0.06 -0.01 -0.03 -0.04 3.20 3.06 2ogeA1 HIS 143 HD2 -0.21 0.05 -0.16 -0.04 6.97 6.59 2ogeA1 HIS 143 HE1 -0.43 0.00 -0.14 -0.04 7.75 7.14 2ogeA1 PRO 144 HA 0.02 -0.04 0.53 -0.51 4.44 4.43 2ogeA1 PRO 144 HB2 0.06 0.06 -0.03 -0.04 2.28 2.33 2ogeA1 PRO 144 HB3 -0.32 -0.02 -0.03 -0.04 2.02 1.60 2ogeA1 PRO 144 HG2 0.02 0.12 -0.05 -0.04 2.03 2.08 2ogeA1 PRO 144 HG3 -0.10 0.04 -0.17 -0.04 2.03 1.76 2ogeA1 PRO 144 HD2 -0.02 0.07 0.16 -0.04 3.68 3.84 2ogeA1 PRO 144 HD3 -0.12 0.34 0.10 -0.04 3.65 3.93 2ogeA1 ALA 145 H 0.61 0.04 0.10 -0.55 8.40 8.60 2ogeA1 ALA 145 HA 0.15 0.10 0.43 -0.75 4.34 4.26 2ogeA1 ALA 145 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 2ogeA1 ASP 146 H -0.01 0.19 0.08 -0.55 8.40 8.10 2ogeA1 ASP 146 HA -0.00 0.16 0.51 -0.75 4.63 4.55 2ogeA1 ASP 146 HB2 -0.04 0.10 0.15 -0.04 2.71 2.88 2ogeA1 ASP 146 HB3 -0.01 -0.01 0.25 -0.04 2.70 2.89 2ogeA1 MET 147 H -0.97 0.53 0.17 -0.55 8.47 7.66 2ogeA1 MET 147 HA -0.20 0.02 0.30 -0.75 4.52 3.89 2ogeA1 MET 147 HB2 -1.21 0.06 0.07 -0.04 2.15 1.04 2ogeA1 MET 147 HB3 -0.26 0.04 -0.03 -0.04 2.03 1.74 2ogeA1 MET 147 HG2 -0.39 0.16 -0.06 -0.04 2.63 2.29 2ogeA1 MET 147 HG3 -0.24 0.04 -0.04 -0.04 2.56 2.28 2ogeA1 MET 147 HE3 -0.04 0.02 -0.07 -0.04 2.10 1.96 2ogeA1 ASP 148 H 0.09 0.15 -0.15 -0.55 8.40 7.94 2ogeA1 ASP 148 HA 0.06 0.13 0.39 -0.75 4.63 4.45 2ogeA1 ASP 148 HB2 0.19 -0.03 0.05 -0.04 2.71 2.88 2ogeA1 ASP 148 HB3 0.08 0.05 -0.05 -0.04 2.70 2.74 2ogeA1 ALA 149 H 0.03 0.12 -0.25 -0.55 8.40 7.75 2ogeA1 ALA 149 HA 0.02 0.11 0.50 -0.75 4.34 4.22 2ogeA1 ALA 149 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2ogeA1 LEU 150 H -0.03 0.48 -0.07 -0.55 8.37 8.20 2ogeA1 LEU 150 HA -0.02 0.04 0.39 -0.75 4.35 4.01 2ogeA1 LEU 150 HB2 -0.06 0.04 0.02 -0.04 1.64 1.60 2ogeA1 LEU 150 HB3 -0.04 0.02 -0.06 -0.04 1.64 1.52 2ogeA1 LEU 150 HG -0.03 0.09 0.02 -0.04 1.64 1.67 2ogeA1 LEU 150 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.63 2ogeA1 LEU 150 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2ogeA1 ARG 151 H -0.02 0.62 -0.22 -0.55 8.46 8.29 2ogeA1 ARG 151 HA -0.01 0.06 0.41 -0.75 4.34 4.04 2ogeA1 ARG 151 HB2 0.00 0.09 0.16 -0.04 1.90 2.11 2ogeA1 ARG 151 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 2ogeA1 ARG 151 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.62 2ogeA1 ARG 151 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.59 2ogeA1 ARG 151 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 2ogeA1 ARG 151 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2ogeA1 GLU 152 H 0.01 0.44 -0.26 -0.55 8.60 8.24 2ogeA1 GLU 152 HA 0.01 0.01 0.38 -0.75 4.29 3.94 2ogeA1 GLU 152 HB2 0.02 -0.03 0.13 -0.04 2.09 2.16 2ogeA1 GLU 152 HB3 0.02 0.11 0.25 -0.04 1.99 2.33 2ogeA1 GLU 152 HG2 0.03 0.03 -0.31 -0.04 2.34 2.05 2ogeA1 GLU 152 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 2ogeA1 LEU 153 H 0.02 0.51 -0.18 -0.55 8.37 8.18 2ogeA1 LEU 153 HA 0.12 0.02 0.37 -0.75 4.35 4.11 2ogeA1 LEU 153 HB2 0.00 0.09 0.18 -0.04 1.64 1.87 2ogeA1 LEU 153 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.56 2ogeA1 LEU 153 HG -0.08 0.03 -0.06 -0.04 1.64 1.49 2ogeA1 LEU 153 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 2ogeA1 LEU 153 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 2ogeA1 ALA 154 H 0.01 0.62 -0.16 -0.55 8.40 8.33 2ogeA1 ALA 154 HA 0.01 -0.02 0.30 -0.75 4.34 3.88 2ogeA1 ALA 154 HB3 -0.01 0.07 0.00 -0.04 1.41 1.43 2ogeA1 ASP 155 H 0.01 0.58 -0.18 -0.55 8.40 8.26 2ogeA1 ASP 155 HA -0.02 0.04 0.47 -0.75 4.63 4.37 2ogeA1 ASP 155 HB2 -0.00 0.09 0.14 -0.04 2.71 2.91 2ogeA1 ASP 155 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.61 2ogeA1 ARG 156 H 0.02 0.48 -0.13 -0.55 8.46 8.28 2ogeA1 ARG 156 HA -0.09 0.02 0.51 -0.75 4.34 4.03 2ogeA1 ARG 156 HB2 -0.04 -0.08 0.11 -0.04 1.90 1.85 2ogeA1 ARG 156 HB3 0.02 0.08 0.15 -0.04 1.80 2.02 2ogeA1 ARG 156 HG2 -0.52 0.06 -0.11 -0.04 1.67 1.06 2ogeA1 ARG 156 HG3 -0.16 -0.06 0.08 -0.04 1.67 1.49 2ogeA1 ARG 156 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 2ogeA1 ARG 156 HD3 -0.07 -0.06 -0.01 -0.04 3.22 3.05 2ogeA1 HIS 157 H 0.11 0.37 -0.37 -0.55 8.41 7.98 2ogeA1 HIS 157 HA -0.03 0.25 1.16 -0.75 4.63 5.26 2ogeA1 HIS 157 HB2 -0.04 -0.03 -0.03 -0.04 3.26 3.13 2ogeA1 HIS 157 HB3 -0.03 0.01 0.09 -0.04 3.20 3.22 2ogeA1 HIS 157 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.86 2ogeA1 HIS 157 HE1 -0.02 -0.09 -0.05 -0.04 7.75 7.55 2ogeA1 GLY 158 H -0.02 0.21 -0.31 -0.55 8.43 7.77 2ogeA1 GLY 158 HA2 -0.06 -0.04 0.33 -0.51 4.01 3.73 2ogeA1 GLY 158 HA3 -0.05 -0.01 0.40 -0.51 4.01 3.84 2ogeA1 LEU 159 H -0.03 0.54 0.03 -0.55 8.37 8.37 2ogeA1 LEU 159 HA -0.10 0.31 0.80 -0.75 4.35 4.60 2ogeA1 LEU 159 HB2 -0.02 -0.15 -0.09 -0.04 1.64 1.34 2ogeA1 LEU 159 HB3 -0.03 -0.09 -0.25 -0.04 1.64 1.24 2ogeA1 LEU 159 HG 0.04 0.02 -0.38 -0.04 1.64 1.27 2ogeA1 LEU 159 HD13 -0.06 -0.05 -0.22 -0.04 0.93 0.56 2ogeA1 LEU 159 HD23 -0.02 -0.00 -0.42 -0.04 0.89 0.41 2ogeA1 HIS 160 H 0.02 0.70 0.38 -0.55 8.41 8.97 2ogeA1 HIS 160 HA -0.01 0.14 0.74 -0.75 4.63 4.75 2ogeA1 HIS 160 HB2 -0.02 0.01 0.12 -0.04 3.26 3.33 2ogeA1 HIS 160 HB3 -0.02 -0.11 0.07 -0.04 3.20 3.11 2ogeA1 HIS 160 HD2 -0.02 0.14 0.11 -0.04 6.97 7.17 2ogeA1 HIS 160 HE1 -0.00 -0.08 0.00 -0.04 7.75 7.63 2ogeA1 ILE 161 H 0.10 0.22 0.14 -0.55 8.25 8.16 2ogeA1 ILE 161 HA 0.00 0.23 1.08 -0.75 4.18 4.74 2ogeA1 ILE 161 HB 0.00 -0.04 0.08 -0.04 1.89 1.90 2ogeA1 ILE 161 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.34 2ogeA1 ILE 161 HG13 -0.01 0.08 -0.64 -0.04 1.21 0.61 2ogeA1 ILE 161 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 2ogeA1 ILE 161 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 2ogeA1 VAL 162 H -0.03 0.58 0.22 -0.55 8.24 8.45 2ogeA1 VAL 162 HA -0.03 0.24 1.00 -0.75 4.13 4.58 2ogeA1 VAL 162 HB -0.05 0.03 0.08 -0.04 2.12 2.13 2ogeA1 VAL 162 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 2ogeA1 VAL 162 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 2ogeA1 GLU 163 H -0.06 0.78 0.39 -0.55 8.60 9.17 2ogeA1 GLU 163 HA -0.17 0.33 0.89 -0.75 4.29 4.58 2ogeA1 GLU 163 HB2 -0.05 -0.07 0.12 -0.04 2.09 2.04 2ogeA1 GLU 163 HB3 -0.12 -0.06 -0.12 -0.04 1.99 1.65 2ogeA1 GLU 163 HG2 -0.02 -0.03 -0.11 -0.04 2.34 2.14 2ogeA1 GLU 163 HG3 -0.02 0.08 -0.13 -0.04 2.34 2.23 2ogeA1 ASP 164 H -0.27 0.72 0.30 -0.55 8.40 8.59 2ogeA1 ASP 164 HA -0.19 0.11 0.83 -0.75 4.63 4.63 2ogeA1 ASP 164 HB2 -0.12 0.15 0.05 -0.04 2.71 2.75 2ogeA1 ASP 164 HB3 -0.16 -0.06 0.28 -0.04 2.70 2.71 2ogeA1 ALA 165 H -0.39 0.69 0.19 -0.55 8.40 8.34 2ogeA1 ALA 165 HA -0.07 0.09 0.75 -0.75 4.34 4.35 2ogeA1 ALA 165 HB3 -0.70 0.04 -0.09 -0.04 1.41 0.62 2ogeA1 ALA 166 H -0.19 0.09 -0.20 -0.55 8.40 7.56 2ogeA1 ALA 166 HA -0.10 -0.08 0.54 -0.75 4.34 3.95 2ogeA1 ALA 166 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 2ogeA1 GLN 167 H -0.06 0.07 -0.44 -0.55 8.47 7.51 2ogeA1 GLN 167 HA -0.23 0.35 0.87 -0.75 4.36 4.60 2ogeA1 GLN 167 HB2 0.03 0.04 0.03 -0.04 2.15 2.21 2ogeA1 GLN 167 HB3 0.11 -0.01 0.10 -0.04 2.02 2.18 2ogeA1 GLN 167 HG2 -0.27 0.17 -0.16 -0.04 2.40 2.10 2ogeA1 GLN 167 HG3 -0.04 -0.12 -0.20 -0.04 2.39 1.98 2ogeA1 GLN 167 HE21 0.27 0.03 -0.05 -0.04 6.97 7.17 2ogeA1 GLN 167 HE22 0.09 -0.02 -0.07 -0.04 7.69 7.64 2ogeA1 ALA 168 H 0.02 0.50 -0.28 -0.55 8.40 8.10 2ogeA1 ALA 168 HA 0.15 0.26 0.91 -0.75 4.34 4.90 2ogeA1 ALA 168 HB3 0.06 0.00 -0.03 -0.04 1.41 1.40 2ogeA1 HIS 169 H 0.45 0.14 -0.07 -0.55 8.41 8.38 2ogeA1 HIS 169 HA 0.53 0.01 0.30 -0.75 4.63 4.72 2ogeA1 HIS 169 HB2 0.25 0.04 0.04 -0.04 3.26 3.55 2ogeA1 HIS 169 HB3 0.29 0.03 -0.06 -0.04 3.20 3.41 2ogeA1 HIS 169 HD2 0.32 -0.03 -0.05 -0.04 6.97 7.17 2ogeA1 HIS 169 HE1 0.13 0.19 0.22 -0.04 7.75 8.25 2ogeA1 GLY 170 H 0.35 0.14 0.19 -0.55 8.43 8.57 2ogeA1 GLY 170 HA2 0.25 0.01 0.34 -0.51 4.01 4.10 2ogeA1 GLY 170 HA3 0.36 0.15 0.66 -0.51 4.01 4.67 2ogeA1 ALA 171 H 0.16 0.47 -0.25 -0.55 8.40 8.23 2ogeA1 ALA 171 HA 0.04 0.22 0.42 -0.75 4.34 4.26 2ogeA1 ALA 171 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.39 2ogeA1 ARG 172 H -0.01 0.45 0.29 -0.55 8.46 8.65 2ogeA1 ARG 172 HA -0.01 0.36 0.85 -0.75 4.34 4.79 2ogeA1 ARG 172 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.88 2ogeA1 ARG 172 HB3 -0.02 -0.21 -0.34 -0.04 1.80 1.18 2ogeA1 ARG 172 HG2 -0.04 -0.03 -0.70 -0.04 1.67 0.86 2ogeA1 ARG 172 HG3 -0.04 0.16 -0.34 -0.04 1.67 1.42 2ogeA1 ARG 172 HD2 -0.02 -0.07 -0.12 -0.04 3.22 2.96 2ogeA1 ARG 172 HD3 -0.04 0.12 -0.20 -0.04 3.22 3.06 2ogeA1 TYR 173 H 0.07 0.91 0.15 -0.55 8.29 8.87 2ogeA1 TYR 173 HA -0.05 0.17 1.04 -0.75 4.56 4.96 2ogeA1 TYR 173 HB2 -0.10 -0.01 -0.04 -0.04 3.06 2.87 2ogeA1 TYR 173 HB3 -0.07 0.04 0.11 -0.04 2.98 3.01 2ogeA1 TYR 173 HD2 -0.04 0.07 -0.03 -0.04 7.15 7.11 2ogeA1 TYR 173 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.79 2ogeA1 ARG 174 H -0.33 0.89 0.33 -0.55 8.46 8.80 2ogeA1 ARG 174 HA -0.26 0.05 0.40 -0.75 4.34 3.78 2ogeA1 ARG 174 HB2 -0.50 0.05 -0.28 -0.04 1.90 1.13 2ogeA1 ARG 174 HB3 -0.20 -0.01 0.29 -0.04 1.80 1.83 2ogeA1 ARG 174 HG2 -0.32 0.01 0.12 -0.04 1.67 1.44 2ogeA1 ARG 174 HG3 -0.94 0.01 0.03 -0.04 1.67 0.73 2ogeA1 ARG 174 HD2 -0.21 -0.09 0.00 -0.04 3.22 2.88 2ogeA1 ARG 174 HD3 -0.15 0.02 0.04 -0.04 3.22 3.09 2ogeA1 GLY 175 H -0.09 0.07 -0.40 -0.55 8.43 7.46 2ogeA1 GLY 175 HA2 -0.04 0.00 0.18 -0.51 4.01 3.64 2ogeA1 GLY 175 HA3 -0.05 0.11 0.38 -0.51 4.01 3.94 2ogeA1 ARG 176 H -0.02 0.46 -0.55 -0.55 8.46 7.79 2ogeA1 ARG 176 HA -0.04 0.18 0.93 -0.75 4.34 4.66 2ogeA1 ARG 176 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 2ogeA1 ARG 176 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 2ogeA1 ARG 176 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.52 2ogeA1 ARG 176 HG3 -0.01 0.14 -0.05 -0.04 1.67 1.71 2ogeA1 ARG 176 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 2ogeA1 ARG 176 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2ogeA1 ARG 177 H -0.07 0.14 0.10 -0.55 8.46 8.07 2ogeA1 ARG 177 HA -0.05 0.27 0.40 -0.75 4.34 4.20 2ogeA1 ARG 177 HB2 -0.11 0.03 -0.16 -0.04 1.90 1.62 2ogeA1 ARG 177 HB3 -0.12 0.05 -0.03 -0.04 1.80 1.65 2ogeA1 ARG 177 HG2 -0.16 -0.12 0.04 -0.04 1.67 1.40 2ogeA1 ARG 177 HG3 -0.26 0.17 0.03 -0.04 1.67 1.56 2ogeA1 ARG 177 HD2 -0.38 -0.10 0.00 -0.04 3.22 2.71 2ogeA1 ARG 177 HD3 -0.19 0.09 -0.08 -0.04 3.22 3.00 2ogeA1 ILE 178 H 0.01 0.52 0.20 -0.55 8.25 8.43 2ogeA1 ILE 178 HA -0.03 -0.03 0.48 -0.75 4.18 3.84 2ogeA1 ILE 178 HB 0.08 0.07 0.16 -0.04 1.89 2.16 2ogeA1 ILE 178 HG12 -0.10 0.15 -0.27 -0.04 1.49 1.23 2ogeA1 ILE 178 HG13 -0.27 -0.05 -0.08 -0.04 1.21 0.77 2ogeA1 ILE 178 HG23 0.03 -0.04 -0.19 -0.04 0.93 0.69 2ogeA1 ILE 178 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.31 2ogeA1 GLY 179 H 0.03 0.09 0.10 -0.55 8.43 8.12 2ogeA1 GLY 179 HA2 0.09 -0.11 0.12 -0.51 4.01 3.60 2ogeA1 GLY 179 HA3 0.16 0.15 0.59 -0.51 4.01 4.40 2ogeA1 ALA 180 H 0.01 0.27 -0.18 -0.55 8.40 7.96 2ogeA1 ALA 180 HA -0.03 0.37 0.25 -0.75 4.34 4.18 2ogeA1 ALA 180 HB3 -0.02 -0.05 0.07 -0.04 1.41 1.37 2ogeA1 GLY 181 H -0.02 0.67 0.31 -0.55 8.43 8.84 2ogeA1 GLY 181 HA2 -0.01 0.04 0.45 -0.51 4.01 3.97 2ogeA1 GLY 181 HA3 -0.00 -0.08 0.42 -0.51 4.01 3.85 2ogeA1 SER 182 H 0.01 0.13 0.21 -0.55 8.46 8.27 2ogeA1 SER 182 HA 0.03 0.05 0.77 -0.75 4.49 4.59 2ogeA1 SER 182 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 2ogeA1 SER 182 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 2ogeA1 SER 183 H 0.02 0.47 -0.46 -0.55 8.46 7.94 2ogeA1 SER 183 HA 0.02 0.02 0.40 -0.75 4.49 4.18 2ogeA1 SER 183 HB2 0.04 0.20 -0.44 -0.04 3.95 3.71 2ogeA1 SER 183 HB3 0.04 -0.11 -0.18 -0.04 3.93 3.63 2ogeA1 VAL 184 H 0.02 0.24 0.15 -0.55 8.24 8.10 2ogeA1 VAL 184 HA 0.04 0.29 0.90 -0.75 4.13 4.60 2ogeA1 VAL 184 HB 0.01 0.19 0.30 -0.04 2.12 2.59 2ogeA1 VAL 184 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 2ogeA1 VAL 184 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 2ogeA1 ALA 185 H 0.08 0.56 0.21 -0.55 8.40 8.69 2ogeA1 ALA 185 HA -0.09 0.15 1.12 -0.75 4.34 4.77 2ogeA1 ALA 185 HB3 -0.05 -0.01 -0.10 -0.04 1.41 1.21 2ogeA1 ALA 186 H -0.22 0.89 0.38 -0.55 8.40 8.90 2ogeA1 ALA 186 HA 0.00 0.30 1.08 -0.75 4.34 4.98 2ogeA1 ALA 186 HB3 -0.08 -0.01 -0.06 -0.04 1.41 1.22 2ogeA1 PHE 187 H 0.10 0.81 0.40 -0.55 8.34 9.10 2ogeA1 PHE 187 HA -0.17 0.07 0.75 -0.75 4.62 4.52 2ogeA1 PHE 187 HB2 -0.15 -0.03 -0.07 -0.04 3.15 2.85 2ogeA1 PHE 187 HB3 -0.25 0.12 -0.11 -0.04 3.06 2.78 2ogeA1 PHE 187 HD2 -0.32 0.07 -0.19 -0.04 7.28 6.80 2ogeA1 PHE 187 HE2 0.04 0.00 -0.21 -0.04 7.38 7.17 2ogeA1 PHE 187 HZ 0.03 0.22 -0.21 -0.04 7.32 7.33 2ogeA1 SER 188 H 0.02 0.34 0.26 -0.55 8.46 8.54 2ogeA1 SER 188 HA -0.18 0.08 1.01 -0.75 4.49 4.65 2ogeA1 SER 188 HB2 -0.01 -0.14 0.15 -0.04 3.95 3.91 2ogeA1 SER 188 HB3 0.06 0.20 0.20 -0.04 3.93 4.35 2ogeA1 PHE 189 H -0.05 0.60 0.15 -0.55 8.34 8.48 2ogeA1 PHE 189 HA 0.01 0.62 0.97 -0.75 4.62 5.47 2ogeA1 PHE 189 HB2 -0.06 -0.15 -0.22 -0.04 3.15 2.68 2ogeA1 PHE 189 HB3 -0.15 -0.01 -0.06 -0.04 3.06 2.80 2ogeA1 PHE 189 HD2 -0.07 0.17 -0.18 -0.04 7.28 7.16 2ogeA1 PHE 189 HE2 -0.04 0.07 -0.32 -0.04 7.38 7.04 2ogeA1 PHE 189 HZ -0.65 0.02 -0.30 -0.04 7.32 6.35 2ogeA1 TYR 190 H 0.22 -0.07 -0.05 -0.55 8.29 7.85 2ogeA1 TYR 190 HA 0.06 0.15 0.54 -0.75 4.56 4.56 2ogeA1 TYR 190 HB2 0.05 -0.11 0.20 -0.04 3.06 3.16 2ogeA1 TYR 190 HB3 0.06 0.04 0.08 -0.04 2.98 3.12 2ogeA1 TYR 190 HD2 0.08 -0.01 -0.05 -0.04 7.15 7.12 2ogeA1 TYR 190 HE2 0.08 0.05 -0.01 -0.04 6.85 6.93 2ogeA1 PRO 191 HA -0.15 0.14 0.43 -0.51 4.44 4.36 2ogeA1 PRO 191 HB2 -0.29 -0.05 0.01 -0.04 2.28 1.92 2ogeA1 PRO 191 HB3 -0.12 0.14 0.15 -0.04 2.02 2.15 2ogeA1 PRO 191 HG2 -0.30 -0.02 0.01 -0.04 2.03 1.68 2ogeA1 PRO 191 HG3 -0.15 -0.04 -0.02 -0.04 2.03 1.78 2ogeA1 PRO 191 HD2 -1.47 0.00 0.15 -0.04 3.68 2.32 2ogeA1 PRO 191 HD3 -0.24 0.36 0.21 -0.04 3.65 3.94 2ogeA1 GLY 192 H -0.17 -0.02 -0.37 -0.55 8.43 7.32 2ogeA1 GLY 192 HA2 0.15 0.15 0.34 -0.51 4.01 4.14 2ogeA1 GLY 192 HA3 0.30 -0.03 0.11 -0.51 4.01 3.88 2ogeA1 ASN 194 HA 0.24 0.02 0.13 -0.75 4.76 4.40 2ogeA1 ASN 194 HB2 0.29 -0.16 0.02 -0.04 2.88 2.98 2ogeA1 ASN 194 HB3 0.21 0.04 -0.08 -0.04 2.79 2.91 2ogeA1 ASN 194 HD21 0.28 0.42 -0.15 -0.04 7.03 7.54 2ogeA1 ASN 194 HD22 0.26 -0.02 -0.04 -0.04 7.74 7.90 2ogeA1 LEU 195 H -0.45 0.26 0.07 -0.55 8.37 7.70 2ogeA1 LEU 195 HA -0.11 0.11 0.74 -0.75 4.35 4.33 2ogeA1 LEU 195 HB2 -0.16 0.03 -0.06 -0.04 1.64 1.41 2ogeA1 LEU 195 HB3 -0.64 -0.04 0.13 -0.04 1.64 1.06 2ogeA1 LEU 195 HG -0.27 -0.05 -0.21 -0.04 1.64 1.07 2ogeA1 LEU 195 HD13 -0.23 0.03 -0.11 -0.04 0.93 0.58 2ogeA1 LEU 195 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 2ogeA1 GLY 196 H -0.05 0.20 0.01 -0.55 8.43 8.05 2ogeA1 GLY 196 HA2 0.03 0.13 0.77 -0.51 4.01 4.43 2ogeA1 GLY 196 HA3 -0.02 0.19 0.14 -0.51 4.01 3.81 2ogeA1 CYS 197 H -0.11 0.45 -0.02 -0.55 8.50 8.27 2ogeA1 CYS 197 HA -0.52 0.26 0.95 -0.75 4.58 4.52 2ogeA1 CYS 197 HB2 -0.25 -0.23 0.17 -0.04 2.97 2.62 2ogeA1 CYS 197 HB3 -0.30 0.08 -0.11 -0.04 2.97 2.59 2ogeA1 PHE 198 H -0.15 0.09 0.06 -0.55 8.34 7.80 2ogeA1 PHE 198 HA -0.09 0.26 0.92 -0.75 4.62 4.96 2ogeA1 PHE 198 HB2 -0.09 -0.05 0.10 -0.04 3.15 3.07 2ogeA1 PHE 198 HB3 -0.10 0.01 0.20 -0.04 3.06 3.13 2ogeA1 PHE 198 HD2 -0.10 -0.00 -0.03 -0.04 7.28 7.11 2ogeA1 PHE 198 HE2 -0.05 0.00 -0.07 -0.04 7.38 7.22 2ogeA1 PHE 198 HZ 0.06 0.01 -0.08 -0.04 7.32 7.27 2ogeA1 GLY 199 H -0.04 0.33 -0.18 -0.55 8.43 8.00 2ogeA1 GLY 199 HA2 0.02 0.09 0.39 -0.51 4.01 3.99 2ogeA1 GLY 199 HA3 0.03 0.03 0.43 -0.51 4.01 3.99 2ogeA1 ASP 200 H 0.05 0.12 0.20 -0.55 8.40 8.22 2ogeA1 ASP 200 HA 0.13 0.06 0.74 -0.75 4.63 4.80 2ogeA1 ASP 200 HB2 0.07 -0.02 0.20 -0.04 2.71 2.92 2ogeA1 ASP 200 HB3 0.09 0.21 0.19 -0.04 2.70 3.14 2ogeA1 GLY 201 H 0.12 0.08 0.22 -0.55 8.43 8.31 2ogeA1 GLY 201 HA2 0.11 0.19 0.36 -0.51 4.01 4.16 2ogeA1 GLY 201 HA3 0.19 0.05 0.23 -0.51 4.01 3.97 2ogeA1 GLY 202 H 0.19 0.61 0.09 -0.55 8.43 8.77 2ogeA1 GLY 202 HA2 -0.62 0.08 0.29 -0.51 4.01 3.26 2ogeA1 GLY 202 HA3 -0.09 -0.05 0.00 -0.51 4.01 3.36 2ogeA1 ALA 203 H -0.08 0.57 0.23 -0.55 8.40 8.57 2ogeA1 ALA 203 HA 0.17 0.22 0.64 -0.75 4.34 4.62 2ogeA1 ALA 203 HB3 0.39 0.02 -0.24 -0.04 1.41 1.53 2ogeA1 VAL 204 H 0.18 0.58 0.25 -0.55 8.24 8.70 2ogeA1 VAL 204 HA 0.17 0.24 0.95 -0.75 4.13 4.73 2ogeA1 VAL 204 HB 0.09 -0.02 0.05 -0.04 2.12 2.19 2ogeA1 VAL 204 HG13 0.06 0.03 -0.18 -0.04 0.97 0.84 2ogeA1 VAL 204 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.86 2ogeA1 VAL 205 H 0.23 0.55 0.31 -0.55 8.24 8.78 2ogeA1 VAL 205 HA 0.17 0.31 1.11 -0.75 4.13 4.95 2ogeA1 VAL 205 HB 0.07 0.11 0.03 -0.04 2.12 2.29 2ogeA1 VAL 205 HG13 0.14 -0.03 -0.20 -0.04 0.97 0.84 2ogeA1 VAL 205 HG23 0.31 0.03 -0.01 -0.04 0.95 1.24 2ogeA1 THR 206 H 0.13 0.59 0.33 -0.55 8.28 8.78 2ogeA1 THR 206 HA 0.08 0.51 0.69 -0.75 4.39 4.92 2ogeA1 THR 206 HB 0.07 0.10 -0.15 -0.04 4.32 4.29 2ogeA1 THR 206 HG23 0.09 -0.02 -0.27 -0.04 1.22 0.98 2ogeA1 GLY 207 H 0.07 0.35 0.20 -0.55 8.43 8.51 2ogeA1 GLY 207 HA2 0.06 -0.05 0.84 -0.51 4.01 4.36 2ogeA1 GLY 207 HA3 0.05 0.24 0.41 -0.51 4.01 4.19 2ogeA1 ASP 208 H 0.11 0.10 -0.09 -0.55 8.40 7.96 2ogeA1 ASP 208 HA 0.07 0.24 0.83 -0.75 4.63 5.02 2ogeA1 ASP 208 HB2 0.05 0.13 0.07 -0.04 2.71 2.91 2ogeA1 ASP 208 HB3 0.03 -0.00 0.16 -0.04 2.70 2.85 2ogeA1 PRO 209 HA -0.33 0.09 0.30 -0.51 4.44 3.99 2ogeA1 PRO 209 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 2ogeA1 PRO 209 HB3 0.11 0.08 0.07 -0.04 2.02 2.23 2ogeA1 PRO 209 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 2ogeA1 PRO 209 HG3 0.07 0.11 0.10 -0.04 2.03 2.27 2ogeA1 PRO 209 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 2ogeA1 PRO 209 HD3 0.09 0.43 0.38 -0.04 3.65 4.51 2ogeA1 GLU 210 H -0.01 0.16 -0.14 -0.55 8.60 8.06 2ogeA1 GLU 210 HA -0.03 0.13 0.54 -0.75 4.29 4.17 2ogeA1 GLU 210 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 2ogeA1 GLU 210 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.01 2ogeA1 GLU 210 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.32 2ogeA1 GLU 210 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.07 2ogeA1 LEU 211 H -0.03 0.07 -0.25 -0.55 8.37 7.61 2ogeA1 LEU 211 HA -0.03 0.15 0.37 -0.75 4.35 4.09 2ogeA1 LEU 211 HB2 -0.02 0.06 0.03 -0.04 1.64 1.66 2ogeA1 LEU 211 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 2ogeA1 LEU 211 HG -0.01 -0.05 -0.31 -0.04 1.64 1.23 2ogeA1 LEU 211 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 2ogeA1 LEU 211 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2ogeA1 ALA 212 H -0.13 0.52 -0.15 -0.55 8.40 8.09 2ogeA1 ALA 212 HA -0.06 0.04 0.30 -0.75 4.34 3.85 2ogeA1 ALA 212 HB3 -0.42 0.02 -0.06 -0.04 1.41 0.91 2ogeA1 GLU 213 H -0.11 0.37 -0.42 -0.55 8.60 7.90 2ogeA1 GLU 213 HA -0.05 0.01 0.37 -0.75 4.29 3.87 2ogeA1 GLU 213 HB2 -0.06 0.12 0.15 -0.04 2.09 2.25 2ogeA1 GLU 213 HB3 -0.03 0.10 0.12 -0.04 1.99 2.14 2ogeA1 GLU 213 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.26 2ogeA1 GLU 213 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.16 2ogeA1 ARG 214 H -0.03 0.57 -0.05 -0.55 8.46 8.39 2ogeA1 ARG 214 HA -0.01 0.01 0.35 -0.75 4.34 3.94 2ogeA1 ARG 214 HB2 -0.02 0.08 0.11 -0.04 1.90 2.03 2ogeA1 ARG 214 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.78 2ogeA1 ARG 214 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2ogeA1 ARG 214 HG3 -0.02 0.22 0.11 -0.04 1.67 1.94 2ogeA1 ARG 214 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2ogeA1 ARG 214 HD3 -0.02 0.07 0.06 -0.04 3.22 3.29 2ogeA1 LEU 215 H -0.02 0.57 -0.36 -0.55 8.37 8.01 2ogeA1 LEU 215 HA -0.00 0.00 0.38 -0.75 4.35 3.98 2ogeA1 LEU 215 HB2 0.01 0.13 0.05 -0.04 1.64 1.78 2ogeA1 LEU 215 HB3 0.02 -0.10 -0.07 -0.04 1.64 1.46 2ogeA1 LEU 215 HG -0.01 0.21 -0.01 -0.04 1.64 1.78 2ogeA1 LEU 215 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.70 2ogeA1 LEU 215 HD23 -0.00 -0.02 -0.24 -0.04 0.89 0.59 2ogeA1 ARG 216 H -0.01 0.52 -0.14 -0.55 8.46 8.28 2ogeA1 ARG 216 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 2ogeA1 ARG 216 HB2 -0.00 0.13 0.14 -0.04 1.90 2.12 2ogeA1 ARG 216 HB3 0.01 -0.03 0.02 -0.04 1.80 1.77 2ogeA1 ARG 216 HG2 0.03 -0.08 0.05 -0.04 1.67 1.63 2ogeA1 ARG 216 HG3 0.01 0.06 0.03 -0.04 1.67 1.73 2ogeA1 ARG 216 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 2ogeA1 ARG 216 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.10 2ogeA1 MET 217 H 0.00 0.38 -0.49 -0.55 8.47 7.81 2ogeA1 MET 217 HA 0.02 0.24 0.48 -0.75 4.52 4.50 2ogeA1 MET 217 HB2 0.01 0.13 0.06 -0.04 2.15 2.31 2ogeA1 MET 217 HB3 0.03 -0.11 -0.27 -0.04 2.03 1.63 2ogeA1 MET 217 HG2 0.01 -0.06 -0.45 -0.04 2.63 2.08 2ogeA1 MET 217 HG3 0.00 0.13 -0.13 -0.04 2.56 2.53 2ogeA1 MET 217 HE3 0.01 0.00 -0.18 -0.04 2.10 1.90 2ogeA1 LEU 218 H 0.00 0.86 0.11 -0.55 8.37 8.79 2ogeA1 LEU 218 HA 0.00 0.04 0.49 -0.75 4.35 4.14 2ogeA1 LEU 218 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 2ogeA1 LEU 218 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.49 2ogeA1 LEU 218 HG -0.00 0.12 0.07 -0.04 1.64 1.78 2ogeA1 LEU 218 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2ogeA1 LEU 218 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 2ogeA1 ARG 219 H 0.00 0.57 -0.38 -0.55 8.46 8.10 2ogeA1 ARG 219 HA -0.04 -0.04 0.52 -0.75 4.34 4.03 2ogeA1 ARG 219 HB2 0.01 0.17 0.21 -0.04 1.90 2.24 2ogeA1 ARG 219 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 2ogeA1 ARG 219 HG2 0.02 0.26 -0.05 -0.04 1.67 1.86 2ogeA1 ARG 219 HG3 0.02 -0.13 -0.48 -0.04 1.67 1.03 2ogeA1 ARG 219 HD2 0.04 -0.04 0.12 -0.04 3.22 3.30 2ogeA1 ARG 219 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2ogeA1 ASN 220 H 0.00 0.35 -0.65 -0.55 8.53 7.68 2ogeA1 ASN 220 HA 0.00 0.11 0.98 -0.75 4.76 5.09 2ogeA1 ASN 220 HB2 0.04 -0.06 -0.12 -0.04 2.88 2.70 2ogeA1 ASN 220 HB3 0.05 0.26 0.28 -0.04 2.79 3.34 2ogeA1 ASN 220 HD21 0.05 -0.15 -0.04 -0.04 7.03 6.85 2ogeA1 ASN 220 HD22 0.05 0.48 0.15 -0.04 7.74 8.38 2ogeA1 TYR 221 H -0.23 0.80 -0.02 -0.55 8.29 8.30 2ogeA1 TYR 221 HA 0.07 -0.04 0.03 -0.75 4.56 3.86 2ogeA1 TYR 221 HB2 0.17 0.23 -0.35 -0.04 3.06 3.08 2ogeA1 TYR 221 HB3 0.24 -0.02 0.12 -0.04 2.98 3.29 2ogeA1 TYR 221 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 2ogeA1 TYR 221 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 2ogeA1 GLY 222 H 0.08 0.35 -0.28 -0.55 8.43 8.03 2ogeA1 GLY 222 HA2 0.06 -0.08 -0.16 -0.51 4.01 3.33 2ogeA1 GLY 222 HA3 0.11 0.27 -0.00 -0.51 4.01 3.88 2ogeA1 SER 223 H 0.10 0.41 -0.15 -0.55 8.46 8.27 2ogeA1 SER 223 HA -0.04 0.02 1.06 -0.75 4.49 4.78 2ogeA1 SER 223 HB2 -0.35 0.18 0.04 -0.04 3.95 3.78 2ogeA1 SER 223 HB3 0.03 0.19 0.09 -0.04 3.93 4.19 2ogeA1 ARG 224 H -0.04 0.17 0.13 -0.55 8.46 8.17 2ogeA1 ARG 224 HA -0.01 0.26 0.90 -0.75 4.34 4.73 2ogeA1 ARG 224 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 2ogeA1 ARG 224 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.81 2ogeA1 ARG 224 HG2 -0.00 -0.00 -0.14 -0.04 1.67 1.48 2ogeA1 ARG 224 HG3 -0.01 0.00 -0.04 -0.04 1.67 1.58 2ogeA1 ARG 224 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2ogeA1 ARG 224 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 2ogeA1 GLN 225 H -0.07 0.25 -0.04 -0.55 8.47 8.06 2ogeA1 GLN 225 HA -0.05 0.02 0.48 -0.75 4.36 4.06 2ogeA1 GLN 225 HB2 -0.03 0.19 0.03 -0.04 2.15 2.31 2ogeA1 GLN 225 HB3 -0.03 -0.09 -0.11 -0.04 2.02 1.75 2ogeA1 GLN 225 HG2 -0.02 0.20 -0.23 -0.04 2.40 2.31 2ogeA1 GLN 225 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 2ogeA1 GLN 225 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.87 2ogeA1 GLN 225 HE22 0.02 0.09 -0.08 -0.04 7.69 7.68 2ogeA1 LYS 226 H -0.10 0.12 0.11 -0.55 8.42 8.00 2ogeA1 LYS 226 HA -0.15 0.03 0.40 -0.75 4.32 3.86 2ogeA1 LYS 226 HB2 -0.28 0.01 0.11 -0.04 1.87 1.66 2ogeA1 LYS 226 HB3 -0.55 0.03 0.01 -0.04 1.79 1.24 2ogeA1 LYS 226 HG2 -0.15 0.02 0.06 -0.04 1.46 1.35 2ogeA1 LYS 226 HG3 -0.12 -0.03 0.09 -0.04 1.46 1.37 2ogeA1 LYS 226 HD2 -0.17 0.00 0.04 -0.04 1.69 1.52 2ogeA1 LYS 226 HD3 -0.20 0.01 0.02 -0.04 1.68 1.47 2ogeA1 LYS 226 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 2ogeA1 LYS 226 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 2ogeA1 TYR 227 H -0.03 0.13 0.18 -0.55 8.29 8.01 2ogeA1 TYR 227 HA 0.03 -0.00 0.34 -0.75 4.56 4.17 2ogeA1 TYR 227 HB2 -0.02 0.32 0.18 -0.04 3.06 3.51 2ogeA1 TYR 227 HB3 0.01 -0.03 0.19 -0.04 2.98 3.11 2ogeA1 TYR 227 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 2ogeA1 TYR 227 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2ogeA1 SER 228 H -0.16 0.50 -0.26 -0.55 8.46 7.99 2ogeA1 SER 228 HA 0.00 0.16 1.01 -0.75 4.49 4.91 2ogeA1 SER 228 HB2 0.00 0.01 -0.10 -0.04 3.95 3.83 2ogeA1 SER 228 HB3 -0.06 0.11 -0.02 -0.04 3.93 3.92 2ogeA1 HIS 229 H 0.09 0.19 0.01 -0.55 8.41 8.15 2ogeA1 HIS 229 HA 0.05 0.27 0.85 -0.75 4.63 5.05 2ogeA1 HIS 229 HB2 0.04 -0.09 0.09 -0.04 3.26 3.26 2ogeA1 HIS 229 HB3 0.06 0.21 0.04 -0.04 3.20 3.46 2ogeA1 HIS 229 HD2 0.04 0.01 -0.31 -0.04 6.97 6.66 2ogeA1 HIS 229 HE1 -0.02 -0.07 -0.07 -0.04 7.75 7.54 2ogeA1 GLU 230 H 0.03 0.22 0.15 -0.55 8.60 8.45 2ogeA1 GLU 230 HA 0.04 0.03 0.50 -0.75 4.29 4.11 2ogeA1 GLU 230 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2ogeA1 GLU 230 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 2ogeA1 GLU 230 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 2ogeA1 GLU 230 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.21 2ogeA1 THR 231 H 0.07 0.43 0.07 -0.55 8.28 8.31 2ogeA1 THR 231 HA 0.04 0.17 0.88 -0.75 4.39 4.72 2ogeA1 THR 231 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 2ogeA1 THR 231 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 2ogeA1 LYS 232 H 0.03 0.08 0.12 -0.55 8.42 8.10 2ogeA1 LYS 232 HA 0.06 0.12 0.45 -0.75 4.32 4.20 2ogeA1 LYS 232 HB2 0.02 -0.00 0.06 -0.04 1.87 1.91 2ogeA1 LYS 232 HB3 0.03 0.02 0.06 -0.04 1.79 1.85 2ogeA1 LYS 232 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 2ogeA1 LYS 232 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 2ogeA1 LYS 232 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 2ogeA1 LYS 232 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2ogeA1 LYS 232 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2ogeA1 LYS 232 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2ogeA1 GLY 233 H 0.05 0.27 0.13 -0.55 8.43 8.33 2ogeA1 GLY 233 HA2 0.00 0.11 0.42 -0.51 4.01 4.03 2ogeA1 GLY 233 HA3 0.03 -0.04 0.23 -0.51 4.01 3.72 2ogeA1 THR 234 H -0.10 0.72 0.28 -0.55 8.28 8.63 2ogeA1 THR 234 HA -0.27 0.19 0.79 -0.75 4.39 4.34 2ogeA1 THR 234 HB -0.07 0.06 -0.17 -0.04 4.32 4.10 2ogeA1 THR 234 HG23 -0.08 0.04 -0.20 -0.04 1.22 0.95 2ogeA1 ASN 235 H -0.23 0.19 0.09 -0.55 8.53 8.04 2ogeA1 ASN 235 HA -0.29 0.32 0.93 -0.75 4.76 4.97 2ogeA1 ASN 235 HB2 -0.34 0.03 0.02 -0.04 2.88 2.55 2ogeA1 ASN 235 HB3 -0.09 -0.02 0.21 -0.04 2.79 2.84 2ogeA1 ASN 235 HD21 0.10 -0.03 -0.01 -0.04 7.03 7.04 2ogeA1 ASN 235 HD22 0.15 0.02 0.00 -0.04 7.74 7.87 2ogeA1 SER 236 H -0.06 0.76 0.06 -0.55 8.46 8.66 2ogeA1 SER 236 HA -0.01 0.11 0.78 -0.75 4.49 4.61 2ogeA1 SER 236 HB2 -0.02 0.10 -0.07 -0.04 3.95 3.92 2ogeA1 SER 236 HB3 -0.02 0.10 0.10 -0.04 3.93 4.08 2ogeA1 ARG 237 H 0.02 0.19 0.03 -0.55 8.46 8.14 2ogeA1 ARG 237 HA 0.05 0.38 0.99 -0.75 4.34 5.00 2ogeA1 ARG 237 HB2 0.04 -0.05 -0.08 -0.04 1.90 1.77 2ogeA1 ARG 237 HB3 0.05 -0.03 -0.00 -0.04 1.80 1.78 2ogeA1 ARG 237 HG2 0.03 0.19 -0.15 -0.04 1.67 1.70 2ogeA1 ARG 237 HG3 0.02 -0.13 -0.21 -0.04 1.67 1.31 2ogeA1 ARG 237 HD2 0.06 -0.08 -0.04 -0.04 3.22 3.12 2ogeA1 ARG 237 HD3 0.06 0.13 -0.01 -0.04 3.22 3.36 2ogeA1 LEU 238 H 0.06 0.28 -0.06 -0.55 8.37 8.11 2ogeA1 LEU 238 HA 0.05 0.12 0.69 -0.75 4.35 4.45 2ogeA1 LEU 238 HB2 0.12 0.30 0.01 -0.04 1.64 2.03 2ogeA1 LEU 238 HB3 0.09 -0.04 0.07 -0.04 1.64 1.72 2ogeA1 LEU 238 HG -0.04 0.01 -0.18 -0.04 1.64 1.38 2ogeA1 LEU 238 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2ogeA1 LEU 238 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2ogeA1 ASP 239 H 0.03 0.19 0.10 -0.55 8.40 8.17 2ogeA1 ASP 239 HA 0.05 0.13 0.46 -0.75 4.63 4.51 2ogeA1 ASP 239 HB2 0.02 -0.18 0.08 -0.04 2.71 2.58 2ogeA1 ASP 239 HB3 0.05 0.01 0.15 -0.04 2.70 2.86 2ogeA1 GLU 240 H 0.07 0.73 0.28 -0.55 8.60 9.14 2ogeA1 GLU 240 HA 0.02 -0.02 0.33 -0.75 4.29 3.86 2ogeA1 GLU 240 HB2 0.09 0.10 0.18 -0.04 2.09 2.43 2ogeA1 GLU 240 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 2ogeA1 GLU 240 HG2 0.04 -0.04 -0.46 -0.04 2.34 1.84 2ogeA1 GLU 240 HG3 -0.00 0.21 -0.46 -0.04 2.34 2.05 2ogeA1 MET 241 H 0.06 0.15 -0.07 -0.55 8.47 8.05 2ogeA1 MET 241 HA 0.03 0.12 0.38 -0.75 4.52 4.30 2ogeA1 MET 241 HB2 0.04 -0.02 0.12 -0.04 2.15 2.24 2ogeA1 MET 241 HB3 0.03 0.05 -0.07 -0.04 2.03 1.99 2ogeA1 MET 241 HG2 0.03 0.01 0.05 -0.04 2.63 2.68 2ogeA1 MET 241 HG3 0.06 0.01 0.06 -0.04 2.56 2.66 2ogeA1 MET 241 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2ogeA1 GLN 242 H -0.01 0.07 -0.24 -0.55 8.47 7.74 2ogeA1 GLN 242 HA -0.07 0.05 0.40 -0.75 4.36 3.99 2ogeA1 GLN 242 HB2 -0.06 0.04 0.03 -0.04 2.15 2.12 2ogeA1 GLN 242 HB3 -0.11 0.05 -0.06 -0.04 2.02 1.86 2ogeA1 GLN 242 HG2 0.00 -0.06 0.01 -0.04 2.40 2.32 2ogeA1 GLN 242 HG3 -0.00 0.14 -0.05 -0.04 2.39 2.44 2ogeA1 GLN 242 HE21 0.08 0.12 -0.12 -0.04 6.97 7.02 2ogeA1 GLN 242 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.61 2ogeA1 ALA 243 H -0.10 0.59 -0.24 -0.55 8.40 8.10 2ogeA1 ALA 243 HA -0.52 0.03 0.27 -0.75 4.34 3.37 2ogeA1 ALA 243 HB3 -0.06 0.03 -0.16 -0.04 1.41 1.18 2ogeA1 ALA 244 H -0.06 0.57 -0.30 -0.55 8.40 8.06 2ogeA1 ALA 244 HA -0.03 0.02 0.43 -0.75 4.34 4.01 2ogeA1 ALA 244 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2ogeA1 VAL 245 H -0.08 0.42 -0.14 -0.55 8.24 7.89 2ogeA1 VAL 245 HA -0.04 0.03 0.44 -0.75 4.13 3.80 2ogeA1 VAL 245 HB -0.14 0.06 0.19 -0.04 2.12 2.19 2ogeA1 VAL 245 HG13 -0.30 -0.00 -0.08 -0.04 0.97 0.55 2ogeA1 VAL 245 HG23 0.16 0.02 0.06 -0.04 0.95 1.16 2ogeA1 LEU 246 H -0.34 0.61 -0.19 -0.55 8.37 7.90 2ogeA1 LEU 246 HA -0.42 0.05 0.30 -0.75 4.35 3.53 2ogeA1 LEU 246 HB2 -1.15 0.05 0.06 -0.04 1.64 0.55 2ogeA1 LEU 246 HB3 -1.52 -0.03 -0.09 -0.04 1.64 -0.04 2ogeA1 LEU 246 HG -0.54 0.04 -0.12 -0.04 1.64 0.98 2ogeA1 LEU 246 HD13 -1.10 -0.04 -0.25 -0.04 0.93 -0.49 2ogeA1 LEU 246 HD23 -0.66 0.01 -0.30 -0.04 0.89 -0.09 2ogeA1 ARG 247 H -0.15 0.44 -0.43 -0.55 8.46 7.77 2ogeA1 ARG 247 HA 0.13 0.01 0.36 -0.75 4.34 4.09 2ogeA1 ARG 247 HB2 -0.00 0.21 0.13 -0.04 1.90 2.19 2ogeA1 ARG 247 HB3 0.04 -0.04 -0.01 -0.04 1.80 1.74 2ogeA1 ARG 247 HG2 0.27 -0.09 -0.01 -0.04 1.67 1.80 2ogeA1 ARG 247 HG3 0.04 0.10 0.03 -0.04 1.67 1.80 2ogeA1 ARG 247 HD2 0.06 0.02 -0.09 -0.04 3.22 3.17 2ogeA1 ARG 247 HD3 0.12 -0.09 -0.43 -0.04 3.22 2.79 2ogeA1 ILE 248 H -0.07 0.37 -0.22 -0.55 8.25 7.78 2ogeA1 ILE 248 HA 0.01 0.06 0.53 -0.75 4.18 4.03 2ogeA1 ILE 248 HB -0.06 0.15 0.19 -0.04 1.89 2.13 2ogeA1 ILE 248 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.43 2ogeA1 ILE 248 HG13 -0.00 0.03 0.03 -0.04 1.21 1.23 2ogeA1 ILE 248 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2ogeA1 ILE 248 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.69 2ogeA1 ARG 249 H -0.18 0.52 0.03 -0.55 8.46 8.28 2ogeA1 ARG 249 HA -0.45 0.02 0.37 -0.75 4.34 3.52 2ogeA1 ARG 249 HB2 -0.28 0.04 0.09 -0.04 1.90 1.72 2ogeA1 ARG 249 HB3 -0.35 -0.01 0.05 -0.04 1.80 1.45 2ogeA1 ARG 249 HG2 -0.22 0.03 0.08 -0.04 1.67 1.52 2ogeA1 ARG 249 HG3 -0.27 0.16 0.02 -0.04 1.67 1.54 2ogeA1 ARG 249 HD2 -0.18 0.01 0.03 -0.04 3.22 3.04 2ogeA1 ARG 249 HD3 -0.31 -0.04 -0.00 -0.04 3.22 2.83 2ogeA1 LEU 250 H -0.13 0.69 -0.25 -0.55 8.37 8.12 2ogeA1 LEU 250 HA -0.21 -0.01 0.36 -0.75 4.35 3.73 2ogeA1 LEU 250 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 2ogeA1 LEU 250 HB3 -0.00 0.09 0.06 -0.04 1.64 1.75 2ogeA1 LEU 250 HG -0.15 0.02 -0.25 -0.04 1.64 1.22 2ogeA1 LEU 250 HD13 -0.62 -0.02 0.02 -0.04 0.93 0.26 2ogeA1 LEU 250 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.60 2ogeA1 ALA 251 H -0.07 0.38 -0.36 -0.55 8.40 7.82 2ogeA1 ALA 251 HA -0.11 0.02 0.41 -0.75 4.34 3.91 2ogeA1 ALA 251 HB3 -0.09 0.02 0.14 -0.04 1.41 1.44 2ogeA1 HIS 252 H -0.14 0.52 -0.44 -0.55 8.41 7.80 2ogeA1 HIS 252 HA -0.19 0.13 0.98 -0.75 4.63 4.81 2ogeA1 HIS 252 HB2 -1.00 0.14 0.09 -0.04 3.26 2.45 2ogeA1 HIS 252 HB3 -0.96 -0.11 0.12 -0.04 3.20 2.21 2ogeA1 HIS 252 HD2 0.09 -0.03 0.01 -0.04 6.97 6.99 2ogeA1 HIS 252 HE1 -0.05 -0.06 -0.03 -0.04 7.75 7.57 2ogeA1 LEU 253 H -0.22 0.39 -0.14 -0.55 8.37 7.84 2ogeA1 LEU 253 HA -0.11 0.04 0.41 -0.75 4.35 3.94 2ogeA1 LEU 253 HB2 -0.21 0.01 0.08 -0.04 1.64 1.49 2ogeA1 LEU 253 HB3 -0.26 0.07 0.12 -0.04 1.64 1.54 2ogeA1 LEU 253 HG 0.14 0.02 -0.25 -0.04 1.64 1.51 2ogeA1 LEU 253 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2ogeA1 LEU 253 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 2ogeA1 ASP 254 H 0.07 0.20 -0.15 -0.55 8.40 7.97 2ogeA1 ASP 254 HA 0.18 0.10 0.40 -0.75 4.63 4.56 2ogeA1 ASP 254 HB2 0.11 0.01 0.08 -0.04 2.71 2.87 2ogeA1 ASP 254 HB3 0.10 0.00 -0.01 -0.04 2.70 2.75 2ogeA1 SER 255 H 0.06 0.14 -0.26 -0.55 8.46 7.87 2ogeA1 SER 255 HA 0.13 0.03 0.48 -0.75 4.49 4.38 2ogeA1 SER 255 HB2 0.11 -0.03 0.10 -0.04 3.95 4.09 2ogeA1 SER 255 HB3 0.08 0.03 0.16 -0.04 3.93 4.16 2ogeA1 TRP 256 H 0.30 0.72 0.01 -0.55 7.97 8.46 2ogeA1 TRP 256 HA -0.01 -0.01 0.49 -0.75 4.62 4.34 2ogeA1 TRP 256 HB2 0.06 0.12 0.13 -0.04 3.23 3.50 2ogeA1 TRP 256 HB3 0.01 -0.04 0.05 -0.04 3.23 3.20 2ogeA1 TRP 256 HD1 0.05 -0.12 -0.07 -0.04 7.22 7.05 2ogeA1 TRP 256 HE1 0.08 -0.03 -0.00 -0.04 10.20 10.20 2ogeA1 TRP 256 HE3 0.06 0.12 0.02 -0.04 7.59 7.74 2ogeA1 TRP 256 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.36 2ogeA1 TRP 256 HZ3 0.09 -0.01 0.00 -0.04 7.13 7.17 2ogeA1 TRP 256 HH2 0.05 0.09 0.07 -0.04 7.19 7.36 2ogeA1 ASN 257 H 0.26 0.79 -0.04 -0.55 8.53 8.98 2ogeA1 ASN 257 HA 0.23 0.06 0.40 -0.75 4.76 4.69 2ogeA1 ASN 257 HB2 0.20 0.06 0.11 -0.04 2.88 3.21 2ogeA1 ASN 257 HB3 0.21 -0.04 0.01 -0.04 2.79 2.92 2ogeA1 ASN 257 HD21 0.26 0.30 0.04 -0.04 7.03 7.59 2ogeA1 ASN 257 HD22 0.23 -0.07 -0.06 -0.04 7.74 7.79 2ogeA1 GLY 258 H 0.17 0.48 -0.37 -0.55 8.43 8.16 2ogeA1 GLY 258 HA2 0.12 -0.02 0.41 -0.51 4.01 4.00 2ogeA1 GLY 258 HA3 0.11 0.05 0.34 -0.51 4.01 3.99 2ogeA1 ARG 259 H 0.10 0.51 -0.12 -0.55 8.46 8.40 2ogeA1 ARG 259 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 2ogeA1 ARG 259 HB2 -0.05 0.17 0.25 -0.04 1.90 2.24 2ogeA1 ARG 259 HB3 -0.10 -0.03 0.11 -0.04 1.80 1.73 2ogeA1 ARG 259 HG2 -0.02 -0.10 0.08 -0.04 1.67 1.59 2ogeA1 ARG 259 HG3 0.06 0.28 0.17 -0.04 1.67 2.14 2ogeA1 ARG 259 HD2 -0.35 -0.01 0.19 -0.04 3.22 3.01 2ogeA1 ARG 259 HD3 -0.19 0.01 0.10 -0.04 3.22 3.09 2ogeA1 ARG 260 H 0.09 0.49 -0.18 -0.55 8.46 8.31 2ogeA1 ARG 260 HA 0.01 -0.05 0.35 -0.75 4.34 3.89 2ogeA1 ARG 260 HB2 0.24 0.23 0.12 -0.04 1.90 2.45 2ogeA1 ARG 260 HB3 0.26 0.01 -0.05 -0.04 1.80 1.99 2ogeA1 ARG 260 HG2 0.08 -0.18 -0.06 -0.04 1.67 1.47 2ogeA1 ARG 260 HG3 0.10 0.02 -0.04 -0.04 1.67 1.71 2ogeA1 ARG 260 HD2 0.24 0.03 0.01 -0.04 3.22 3.46 2ogeA1 ARG 260 HD3 0.25 0.35 -0.03 -0.04 3.22 3.75 2ogeA1 SER 261 H 0.15 0.62 -0.14 -0.55 8.46 8.54 2ogeA1 SER 261 HA -0.04 -0.01 0.36 -0.75 4.49 4.05 2ogeA1 SER 261 HB2 0.13 0.13 0.16 -0.04 3.95 4.33 2ogeA1 SER 261 HB3 0.14 -0.09 -0.03 -0.04 3.93 3.91 2ogeA1 ALA 262 H -0.00 0.60 -0.19 -0.55 8.40 8.26 2ogeA1 ALA 262 HA -0.05 -0.03 0.44 -0.75 4.34 3.95 2ogeA1 ALA 262 HB3 -0.04 0.05 0.15 -0.04 1.41 1.53 2ogeA1 LEU 263 H -0.12 0.60 -0.08 -0.55 8.37 8.22 2ogeA1 LEU 263 HA -0.28 -0.07 0.44 -0.75 4.35 3.69 2ogeA1 LEU 263 HB2 -0.14 0.17 0.23 -0.04 1.64 1.86 2ogeA1 LEU 263 HB3 -0.27 -0.03 0.04 -0.04 1.64 1.34 2ogeA1 LEU 263 HG -0.14 0.05 0.08 -0.04 1.64 1.59 2ogeA1 LEU 263 HD13 -0.11 0.03 0.04 -0.04 0.93 0.85 2ogeA1 LEU 263 HD23 -0.23 -0.03 -0.11 -0.04 0.89 0.48 2ogeA1 ALA 264 H -0.31 0.76 -0.08 -0.55 8.40 8.23 2ogeA1 ALA 264 HA -0.41 -0.02 0.43 -0.75 4.34 3.58 2ogeA1 ALA 264 HB3 -1.35 0.02 0.07 -0.04 1.41 0.11 2ogeA1 ALA 265 H -0.20 0.58 -0.27 -0.55 8.40 7.96 2ogeA1 ALA 265 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 2ogeA1 ALA 265 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 2ogeA1 GLU 266 H -0.21 0.43 -0.20 -0.55 8.60 8.07 2ogeA1 GLU 266 HA -0.12 -0.01 0.43 -0.75 4.29 3.82 2ogeA1 GLU 266 HB2 -0.40 0.27 0.25 -0.04 2.09 2.17 2ogeA1 GLU 266 HB3 -0.31 -0.05 -0.03 -0.04 1.99 1.56 2ogeA1 GLU 266 HG2 -0.15 0.09 0.08 -0.04 2.34 2.31 2ogeA1 GLU 266 HG3 -0.21 -0.06 0.04 -0.04 2.34 2.07 2ogeA1 TYR 267 H -0.39 0.56 -0.02 -0.55 8.29 7.89 2ogeA1 TYR 267 HA -0.23 0.00 0.36 -0.75 4.56 3.94 2ogeA1 TYR 267 HB2 -0.94 0.11 0.16 -0.04 3.06 2.36 2ogeA1 TYR 267 HB3 -0.94 -0.01 -0.07 -0.04 2.98 1.92 2ogeA1 TYR 267 HD2 -0.65 -0.03 -0.07 -0.04 7.15 6.36 2ogeA1 TYR 267 HE2 -0.23 0.05 -0.02 -0.04 6.85 6.62 2ogeA1 LEU 268 H -0.00 0.68 -0.13 -0.55 8.37 8.37 2ogeA1 LEU 268 HA 0.19 0.01 0.36 -0.75 4.35 4.16 2ogeA1 LEU 268 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 2ogeA1 LEU 268 HB3 0.13 -0.07 0.05 -0.04 1.64 1.70 2ogeA1 LEU 268 HG 0.23 0.14 0.09 -0.04 1.64 2.07 2ogeA1 LEU 268 HD13 0.18 -0.04 -0.05 -0.04 0.93 0.98 2ogeA1 LEU 268 HD23 0.28 -0.01 0.03 -0.04 0.89 1.15 2ogeA1 SER 269 H -0.00 0.42 -0.33 -0.55 8.46 8.00 2ogeA1 SER 269 HA 0.03 0.03 0.64 -0.75 4.49 4.44 2ogeA1 SER 269 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 2ogeA1 SER 269 HB3 -0.03 0.06 0.24 -0.04 3.93 4.17 2ogeA1 GLY 270 H -0.02 0.98 0.20 -0.55 8.43 9.05 2ogeA1 GLY 270 HA2 0.01 -0.00 0.44 -0.51 4.01 3.95 2ogeA1 GLY 270 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 2ogeA1 LEU 271 H 0.07 0.59 -0.29 -0.55 8.37 8.19 2ogeA1 LEU 271 HA 0.07 0.14 0.76 -0.75 4.35 4.56 2ogeA1 LEU 271 HB2 0.13 0.11 -0.01 -0.04 1.64 1.82 2ogeA1 LEU 271 HB3 0.10 -0.09 0.04 -0.04 1.64 1.65 2ogeA1 LEU 271 HG 0.13 0.01 0.00 -0.04 1.64 1.74 2ogeA1 LEU 271 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.80 2ogeA1 LEU 271 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 2ogeA1 ALA 272 H 0.06 0.26 -0.49 -0.55 8.40 7.68 2ogeA1 ALA 272 HA 0.06 -0.04 0.43 -0.75 4.34 4.03 2ogeA1 ALA 272 HB3 0.05 0.05 0.15 -0.04 1.41 1.62 2ogeA1 GLY 273 H 0.04 0.07 0.20 -0.55 8.43 8.20 2ogeA1 GLY 273 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 2ogeA1 GLY 273 HA3 0.03 -0.00 0.34 -0.51 4.01 3.86 2ogeA1 LEU 274 H 0.05 0.31 -0.30 -0.55 8.37 7.89 2ogeA1 LEU 274 HA 0.03 0.13 0.56 -0.75 4.35 4.31 2ogeA1 LEU 274 HB2 0.08 -0.04 0.04 -0.04 1.64 1.68 2ogeA1 LEU 274 HB3 0.07 0.04 -0.04 -0.04 1.64 1.67 2ogeA1 LEU 274 HG 0.06 0.22 -0.17 -0.04 1.64 1.71 2ogeA1 LEU 274 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.90 2ogeA1 LEU 274 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 2ogeA1 PRO 275 HA 0.00 -0.03 0.47 -0.51 4.44 4.38 2ogeA1 PRO 275 HB2 -0.08 0.10 0.07 -0.04 2.28 2.34 2ogeA1 PRO 275 HB3 -0.04 -0.06 0.12 -0.04 2.02 2.00 2ogeA1 PRO 275 HG2 -0.06 0.18 0.10 -0.04 2.03 2.21 2ogeA1 PRO 275 HG3 -0.03 -0.02 0.11 -0.04 2.03 2.06 2ogeA1 PRO 275 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 2ogeA1 PRO 275 HD3 -0.00 0.22 0.28 -0.04 3.65 4.11 2ogeA1 GLY 276 H 0.02 0.09 0.19 -0.55 8.43 8.18 2ogeA1 GLY 276 HA2 0.05 -0.08 0.36 -0.51 4.01 3.83 2ogeA1 GLY 276 HA3 0.07 0.05 0.43 -0.51 4.01 4.06 2ogeA1 ILE 277 H 0.07 0.41 -0.44 -0.55 8.25 7.75 2ogeA1 ILE 277 HA 0.10 0.20 1.00 -0.75 4.18 4.73 2ogeA1 ILE 277 HB 0.09 0.05 0.05 -0.04 1.89 2.04 2ogeA1 ILE 277 HG12 0.21 0.09 -0.45 -0.04 1.49 1.30 2ogeA1 ILE 277 HG13 0.17 0.02 -0.14 -0.04 1.21 1.22 2ogeA1 ILE 277 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.76 2ogeA1 ILE 277 HD13 0.23 0.01 -0.13 -0.04 0.88 0.95 2ogeA1 GLY 278 H 0.03 0.75 0.27 -0.55 8.43 8.93 2ogeA1 GLY 278 HA2 0.02 0.04 0.66 -0.51 4.01 4.21 2ogeA1 GLY 278 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 2ogeA1 LEU 279 H 0.03 0.11 0.19 -0.55 8.37 8.16 2ogeA1 LEU 279 HA 0.02 0.21 0.82 -0.75 4.35 4.65 2ogeA1 LEU 279 HB2 0.08 -0.08 0.06 -0.04 1.64 1.67 2ogeA1 LEU 279 HB3 0.12 0.09 0.04 -0.04 1.64 1.85 2ogeA1 LEU 279 HG 0.09 0.06 -0.17 -0.04 1.64 1.58 2ogeA1 LEU 279 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 2ogeA1 LEU 279 HD23 0.20 0.01 -0.15 -0.04 0.89 0.91 2ogeA1 PRO 280 HA -0.03 0.04 0.50 -0.51 4.44 4.44 2ogeA1 PRO 280 HB2 0.14 -0.02 -0.05 -0.04 2.28 2.31 2ogeA1 PRO 280 HB3 -0.12 -0.02 0.12 -0.04 2.02 1.96 2ogeA1 PRO 280 HG2 -0.44 -0.03 0.10 -0.04 2.03 1.62 2ogeA1 PRO 280 HG3 -0.64 0.08 0.20 -0.04 2.03 1.63 2ogeA1 PRO 280 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 2ogeA1 PRO 280 HD3 -0.21 0.38 0.33 -0.04 3.65 4.12 2ogeA1 VAL 281 H 0.01 0.19 0.23 -0.55 8.24 8.12 2ogeA1 VAL 281 HA 0.14 0.14 0.86 -0.75 4.13 4.52 2ogeA1 VAL 281 HB 0.14 0.12 0.15 -0.04 2.12 2.50 2ogeA1 VAL 281 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.84 2ogeA1 VAL 281 HG23 0.08 0.01 -0.00 -0.04 0.95 1.00 2ogeA1 THR 282 H 0.21 0.18 0.11 -0.55 8.28 8.24 2ogeA1 THR 282 HA 0.33 0.09 0.79 -0.75 4.39 4.85 2ogeA1 THR 282 HB 0.23 -0.03 0.13 -0.04 4.32 4.62 2ogeA1 THR 282 HG23 0.17 0.05 -0.06 -0.04 1.22 1.33 2ogeA1 ALA 283 H 0.26 0.10 0.13 -0.55 8.40 8.34 2ogeA1 ALA 283 HA -0.07 0.07 0.39 -0.75 4.34 3.97 2ogeA1 ALA 283 HB3 -0.38 -0.00 0.04 -0.04 1.41 1.03 2ogeA1 PRO 284 HA -0.00 0.07 0.47 -0.51 4.44 4.47 2ogeA1 PRO 284 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.17 2ogeA1 PRO 284 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2ogeA1 PRO 284 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 2ogeA1 PRO 284 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2ogeA1 PRO 284 HD2 -0.11 0.04 0.17 -0.04 3.68 3.73 2ogeA1 PRO 284 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 2ogeA1 ASP 285 H -0.03 0.14 0.20 -0.55 8.40 8.17 2ogeA1 ASP 285 HA -0.06 0.05 0.38 -0.75 4.63 4.24 2ogeA1 ASP 285 HB2 -0.27 -0.00 0.31 -0.04 2.71 2.71 2ogeA1 ASP 285 HB3 -0.14 -0.02 0.17 -0.04 2.70 2.67 2ogeA1 THR 286 H -0.01 0.32 0.01 -0.55 8.28 8.06 2ogeA1 THR 286 HA -0.03 0.07 0.95 -0.75 4.39 4.63 2ogeA1 THR 286 HB 0.05 0.01 0.11 -0.04 4.32 4.45 2ogeA1 THR 286 HG23 0.11 0.05 -0.25 -0.04 1.22 1.08 2ogeA1 ASP 287 H -0.01 0.70 0.23 -0.55 8.40 8.77 2ogeA1 ASP 287 HA 0.03 0.20 0.91 -0.75 4.63 5.02 2ogeA1 ASP 287 HB2 0.00 -0.13 0.21 -0.04 2.71 2.75 2ogeA1 ASP 287 HB3 0.03 0.11 0.10 -0.04 2.70 2.90 2ogeA1 PRO 288 HA -0.33 0.23 0.64 -0.51 4.44 4.47 2ogeA1 PRO 288 HB2 -1.65 -0.04 -0.05 -0.04 2.28 0.51 2ogeA1 PRO 288 HB3 -1.40 0.00 0.07 -0.04 2.02 0.65 2ogeA1 PRO 288 HG2 -0.12 0.05 0.02 -0.04 2.03 1.95 2ogeA1 PRO 288 HG3 -0.23 -0.01 0.03 -0.04 2.03 1.78 2ogeA1 PRO 288 HD2 0.07 0.13 0.18 -0.04 3.68 4.01 2ogeA1 PRO 288 HD3 -0.01 0.17 -0.35 -0.04 3.65 3.42 2ogeA1 VAL 289 H -0.27 0.37 0.32 -0.55 8.24 8.12 2ogeA1 VAL 289 HA 0.14 0.26 0.91 -0.75 4.13 4.69 2ogeA1 VAL 289 HB 0.20 0.02 0.09 -0.04 2.12 2.38 2ogeA1 VAL 289 HG13 0.13 0.03 -0.30 -0.04 0.97 0.78 2ogeA1 VAL 289 HG23 0.14 0.02 -0.13 -0.04 0.95 0.94 2ogeA1 TRP 290 H -0.57 0.03 -0.00 -0.55 7.97 6.88 2ogeA1 TRP 290 HA 0.15 0.18 0.38 -0.75 4.62 4.57 2ogeA1 TRP 290 HB2 0.13 0.06 -0.24 -0.04 3.23 3.14 2ogeA1 TRP 290 HB3 0.20 -0.01 -0.06 -0.04 3.23 3.32 2ogeA1 TRP 290 HD1 0.09 0.06 -0.39 -0.04 7.22 6.95 2ogeA1 TRP 290 HE1 0.10 0.03 -0.08 -0.04 10.20 10.20 2ogeA1 TRP 290 HE3 0.22 0.10 -0.01 -0.04 7.59 7.86 2ogeA1 TRP 290 HZ2 0.22 -0.01 -0.06 -0.04 7.44 7.55 2ogeA1 TRP 290 HZ3 -0.18 -0.01 0.04 -0.04 7.13 6.93 2ogeA1 TRP 290 HH2 0.20 0.04 -0.11 -0.04 7.19 7.28 2ogeA1 HIS 291 H 0.27 0.17 -0.17 -0.55 8.41 8.13 2ogeA1 HIS 291 HA 0.18 0.14 0.42 -0.75 4.63 4.62 2ogeA1 HIS 291 HB2 0.18 0.11 0.02 -0.04 3.26 3.53 2ogeA1 HIS 291 HB3 0.16 -0.20 -0.12 -0.04 3.20 2.99 2ogeA1 HIS 291 HD2 0.09 -0.17 -0.12 -0.04 6.97 6.73 2ogeA1 HIS 291 HE1 0.15 0.29 -0.06 -0.04 7.75 8.09 2ogeA1 LEU 292 H 0.24 0.32 -0.08 -0.55 8.37 8.30 2ogeA1 LEU 292 HA -0.05 0.23 0.67 -0.75 4.35 4.44 2ogeA1 LEU 292 HB2 -0.02 -0.11 -0.00 -0.04 1.64 1.46 2ogeA1 LEU 292 HB3 -0.16 0.02 -0.12 -0.04 1.64 1.35 2ogeA1 LEU 292 HG -0.45 -0.01 -0.56 -0.04 1.64 0.58 2ogeA1 LEU 292 HD13 -0.23 -0.05 -0.09 -0.04 0.93 0.52 2ogeA1 LEU 292 HD23 -0.24 0.03 -0.03 -0.04 0.89 0.62 2ogeA1 PHE 293 H 0.15 0.30 0.06 -0.55 8.34 8.30 2ogeA1 PHE 293 HA 0.29 0.14 0.91 -0.75 4.62 5.20 2ogeA1 PHE 293 HB2 0.07 0.02 -0.03 -0.04 3.15 3.17 2ogeA1 PHE 293 HB3 -0.14 0.08 0.11 -0.04 3.06 3.07 2ogeA1 PHE 293 HD2 -0.35 -0.06 -0.17 -0.04 7.28 6.65 2ogeA1 PHE 293 HE2 -0.29 0.02 -0.08 -0.04 7.38 6.99 2ogeA1 PHE 293 HZ -0.01 0.01 -0.13 -0.04 7.32 7.15 2ogeA1 THR 294 H -0.36 0.20 0.13 -0.55 8.28 7.70 2ogeA1 THR 294 HA -0.09 0.35 1.17 -0.75 4.39 5.06 2ogeA1 THR 294 HB -0.15 0.06 -0.09 -0.04 4.32 4.10 2ogeA1 THR 294 HG23 -0.84 -0.03 -0.26 -0.04 1.22 0.05 2ogeA1 VAL 295 H -0.04 0.63 0.44 -0.55 8.24 8.73 2ogeA1 VAL 295 HA -0.04 0.35 0.93 -0.75 4.13 4.62 2ogeA1 VAL 295 HB 0.03 0.04 0.04 -0.04 2.12 2.19 2ogeA1 VAL 295 HG13 0.14 -0.01 -0.25 -0.04 0.97 0.82 2ogeA1 VAL 295 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 2ogeA1 ARG 296 H -0.02 0.52 0.31 -0.55 8.46 8.72 2ogeA1 ARG 296 HA -0.03 0.43 0.92 -0.75 4.34 4.91 2ogeA1 ARG 296 HB2 -0.10 -0.05 0.03 -0.04 1.90 1.74 2ogeA1 ARG 296 HB3 -0.11 -0.03 -0.14 -0.04 1.80 1.48 2ogeA1 ARG 296 HG2 -0.17 0.03 -0.25 -0.04 1.67 1.24 2ogeA1 ARG 296 HG3 -0.14 -0.02 -0.45 -0.04 1.67 1.02 2ogeA1 ARG 296 HD2 -1.10 -0.03 -0.17 -0.04 3.22 1.87 2ogeA1 ARG 296 HD3 -0.37 0.01 -0.16 -0.04 3.22 2.66 2ogeA1 THR 297 H -0.01 0.66 0.35 -0.55 8.28 8.73 2ogeA1 THR 297 HA 0.06 0.16 0.79 -0.75 4.39 4.65 2ogeA1 THR 297 HB 0.10 0.16 -0.07 -0.04 4.32 4.47 2ogeA1 THR 297 HG23 -0.07 -0.04 -0.26 -0.04 1.22 0.81 2ogeA1 GLU 298 H 0.09 0.21 0.20 -0.55 8.60 8.55 2ogeA1 GLU 298 HA 0.04 0.21 0.74 -0.75 4.29 4.52 2ogeA1 GLU 298 HB2 0.03 0.02 0.16 -0.04 2.09 2.27 2ogeA1 GLU 298 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 2ogeA1 GLU 298 HG2 0.07 -0.01 0.06 -0.04 2.34 2.42 2ogeA1 GLU 298 HG3 0.05 -0.00 -0.04 -0.04 2.34 2.30 2ogeA1 ARG 299 H 0.22 0.14 -0.20 -0.55 8.46 8.07 2ogeA1 ARG 299 HA 0.12 0.23 0.98 -0.75 4.34 4.92 2ogeA1 ARG 299 HB2 0.52 0.08 0.10 -0.04 1.90 2.57 2ogeA1 ARG 299 HB3 0.37 -0.08 0.17 -0.04 1.80 2.22 2ogeA1 ARG 299 HG2 0.12 0.08 -0.05 -0.04 1.67 1.78 2ogeA1 ARG 299 HG3 0.13 -0.06 -0.27 -0.04 1.67 1.42 2ogeA1 ARG 299 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 2ogeA1 ARG 299 HD3 0.14 0.01 0.01 -0.04 3.22 3.33 2ogeA1 ARG 300 H 0.03 0.43 -0.47 -0.55 8.46 7.89 2ogeA1 ARG 300 HA -0.14 0.04 0.25 -0.75 4.34 3.74 2ogeA1 ARG 300 HB2 -0.01 0.25 0.16 -0.04 1.90 2.26 2ogeA1 ARG 300 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.80 2ogeA1 ARG 300 HG2 -0.08 -0.13 -0.18 -0.04 1.67 1.23 2ogeA1 ARG 300 HG3 -0.03 0.14 -0.57 -0.04 1.67 1.17 2ogeA1 ARG 300 HD2 -0.07 -0.17 -0.37 -0.04 3.22 2.56 2ogeA1 ARG 300 HD3 -0.05 0.12 -0.15 -0.04 3.22 3.10 2ogeA1 ASP 301 H -0.01 0.18 -0.09 -0.55 8.40 7.94 2ogeA1 ASP 301 HA -0.05 0.09 0.42 -0.75 4.63 4.34 2ogeA1 ASP 301 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2ogeA1 ASP 301 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 2ogeA1 GLU 302 H 0.03 0.11 -0.33 -0.55 8.60 7.87 2ogeA1 GLU 302 HA 0.06 0.01 0.39 -0.75 4.29 4.00 2ogeA1 GLU 302 HB2 0.41 0.15 0.11 -0.04 2.09 2.72 2ogeA1 GLU 302 HB3 0.41 0.00 0.01 -0.04 1.99 2.38 2ogeA1 GLU 302 HG2 0.12 -0.02 0.01 -0.04 2.34 2.41 2ogeA1 GLU 302 HG3 0.13 -0.06 0.03 -0.04 2.34 2.40 2ogeA1 LEU 303 H -0.47 0.59 -0.04 -0.55 8.37 7.90 2ogeA1 LEU 303 HA -1.64 0.03 0.39 -0.75 4.35 2.38 2ogeA1 LEU 303 HB2 -2.33 0.01 0.01 -0.04 1.64 -0.72 2ogeA1 LEU 303 HB3 -0.69 0.08 0.05 -0.04 1.64 1.04 2ogeA1 LEU 303 HG -0.43 -0.01 -0.32 -0.04 1.64 0.84 2ogeA1 LEU 303 HD13 -0.64 -0.01 -0.01 -0.04 0.93 0.23 2ogeA1 LEU 303 HD23 -0.32 0.01 -0.12 -0.04 0.89 0.42 2ogeA1 ARG 304 H -0.25 0.62 -0.20 -0.55 8.46 8.08 2ogeA1 ARG 304 HA -0.14 0.02 0.33 -0.75 4.34 3.79 2ogeA1 ARG 304 HB2 -0.12 0.08 0.06 -0.04 1.90 1.88 2ogeA1 ARG 304 HB3 -0.09 0.09 0.12 -0.04 1.80 1.88 2ogeA1 ARG 304 HG2 -0.07 -0.05 -0.10 -0.04 1.67 1.41 2ogeA1 ARG 304 HG3 -0.09 -0.01 -0.04 -0.04 1.67 1.49 2ogeA1 ARG 304 HD2 -0.06 -0.00 -0.06 -0.04 3.22 3.06 2ogeA1 ARG 304 HD3 -0.07 -0.03 -0.07 -0.04 3.22 3.00 2ogeA1 SER 305 H -0.08 0.52 -0.16 -0.55 8.46 8.19 2ogeA1 SER 305 HA -0.03 -0.00 0.45 -0.75 4.49 4.15 2ogeA1 SER 305 HB2 0.03 0.00 -0.03 -0.04 3.95 3.91 2ogeA1 SER 305 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 2ogeA1 HIS 306 H 0.00 0.60 -0.13 -0.55 8.41 8.34 2ogeA1 HIS 306 HA 0.03 -0.02 0.45 -0.75 4.63 4.34 2ogeA1 HIS 306 HB2 0.10 -0.01 0.11 -0.04 3.26 3.42 2ogeA1 HIS 306 HB3 -0.25 0.14 0.19 -0.04 3.20 3.24 2ogeA1 HIS 306 HD2 0.05 0.02 -0.27 -0.04 6.97 6.72 2ogeA1 HIS 306 HE1 0.13 -0.02 -0.06 -0.04 7.75 7.76 2ogeA1 LEU 307 H -0.04 0.74 -0.09 -0.55 8.37 8.43 2ogeA1 LEU 307 HA 0.01 -0.01 0.33 -0.75 4.35 3.92 2ogeA1 LEU 307 HB2 -0.05 0.08 0.08 -0.04 1.64 1.71 2ogeA1 LEU 307 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 2ogeA1 LEU 307 HG -0.10 0.23 -0.01 -0.04 1.64 1.72 2ogeA1 LEU 307 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 2ogeA1 LEU 307 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 2ogeA1 ASP 308 H -0.04 0.66 -0.11 -0.55 8.40 8.35 2ogeA1 ASP 308 HA -0.03 0.09 0.43 -0.75 4.63 4.37 2ogeA1 ASP 308 HB2 -0.04 0.03 0.15 -0.04 2.71 2.81 2ogeA1 ASP 308 HB3 -0.03 0.08 0.21 -0.04 2.70 2.92 2ogeA1 ALA 309 H -0.07 0.79 -0.09 -0.55 8.40 8.49 2ogeA1 ALA 309 HA -0.05 -0.07 0.40 -0.75 4.34 3.87 2ogeA1 ALA 309 HB3 -0.11 0.01 0.14 -0.04 1.41 1.41 2ogeA1 ARG 310 H -0.13 0.48 -0.33 -0.55 8.46 7.93 2ogeA1 ARG 310 HA -0.07 0.03 0.59 -0.75 4.34 4.13 2ogeA1 ARG 310 HB2 -0.07 0.08 0.14 -0.04 1.90 2.01 2ogeA1 ARG 310 HB3 -0.02 -0.06 0.15 -0.04 1.80 1.83 2ogeA1 ARG 310 HG2 -0.33 0.01 -0.03 -0.04 1.67 1.27 2ogeA1 ARG 310 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.53 2ogeA1 ARG 310 HD2 0.00 -0.02 0.04 -0.04 3.22 3.21 2ogeA1 ARG 310 HD3 -0.05 0.03 0.04 -0.04 3.22 3.20 2ogeA1 GLY 311 H -0.03 0.55 -0.51 -0.55 8.43 7.88 2ogeA1 GLY 311 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.76 2ogeA1 GLY 311 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 2ogeA1 ILE 312 H -0.01 0.66 -0.04 -0.55 8.25 8.32 2ogeA1 ILE 312 HA 0.03 0.04 1.01 -0.75 4.18 4.50 2ogeA1 ILE 312 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2ogeA1 ILE 312 HG12 0.03 -0.04 -0.06 -0.04 1.49 1.38 2ogeA1 ILE 312 HG13 0.01 0.10 -0.42 -0.04 1.21 0.86 2ogeA1 ILE 312 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 2ogeA1 ILE 312 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2ogeA1 ASP 313 H 0.06 0.71 0.27 -0.55 8.40 8.89 2ogeA1 ASP 313 HA 0.02 0.06 0.65 -0.75 4.63 4.61 2ogeA1 ASP 313 HB2 0.11 0.07 0.28 -0.04 2.71 3.13 2ogeA1 ASP 313 HB3 0.10 -0.07 0.01 -0.04 2.70 2.70 2ogeA1 THR 314 H -0.04 0.16 0.22 -0.55 8.28 8.07 2ogeA1 THR 314 HA 0.08 0.27 0.97 -0.75 4.39 4.96 2ogeA1 THR 314 HB -0.04 0.19 0.22 -0.04 4.32 4.64 2ogeA1 THR 314 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 2ogeA1 LEU 315 H -0.38 0.46 0.29 -0.55 8.37 8.20 2ogeA1 LEU 315 HA -0.35 0.15 0.79 -0.75 4.35 4.18 2ogeA1 LEU 315 HB2 -1.05 0.03 -0.04 -0.04 1.64 0.53 2ogeA1 LEU 315 HB3 -0.61 -0.03 0.03 -0.04 1.64 0.99 2ogeA1 LEU 315 HG -0.74 0.00 -0.31 -0.04 1.64 0.56 2ogeA1 LEU 315 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 2ogeA1 LEU 315 HD23 -0.23 0.02 0.14 -0.04 0.89 0.78 2ogeA1 THR 316 H -0.40 0.20 0.15 -0.55 8.28 7.68 2ogeA1 THR 316 HA -0.16 0.16 0.93 -0.75 4.39 4.57 2ogeA1 THR 316 HB -0.14 -0.09 0.09 -0.04 4.32 4.15 2ogeA1 THR 316 HG23 -0.04 0.10 -0.16 -0.04 1.22 1.08 2ogeA1 HIS 317 H -0.09 0.26 -0.18 -0.55 8.41 7.86 2ogeA1 HIS 317 HA -0.99 0.11 0.86 -0.75 4.63 3.85 2ogeA1 HIS 317 HB2 -0.24 0.04 0.03 -0.04 3.26 3.05 2ogeA1 HIS 317 HB3 -0.84 -0.06 -0.02 -0.04 3.20 2.23 2ogeA1 HIS 317 HD2 -0.20 -0.07 -0.06 -0.04 6.97 6.59 2ogeA1 HIS 317 HE1 -0.19 0.04 -0.16 -0.04 7.75 7.39 2ogeA1 TYR 318 H 0.25 0.23 -0.01 -0.55 8.29 8.21 2ogeA1 TYR 318 HA 0.00 0.23 0.06 -0.75 4.56 4.10 2ogeA1 TYR 318 HB2 0.03 0.07 -0.06 -0.04 3.06 3.06 2ogeA1 TYR 318 HB3 0.03 0.01 0.04 -0.04 2.98 3.02 2ogeA1 TYR 318 HD2 0.01 0.10 -0.15 -0.04 7.15 7.07 2ogeA1 TYR 318 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.65 2ogeA1 PRO 319 HA 0.05 0.40 0.52 -0.51 4.44 4.90 2ogeA1 PRO 319 HB2 0.01 0.00 -0.02 -0.04 2.28 2.23 2ogeA1 PRO 319 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2ogeA1 PRO 319 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2ogeA1 PRO 319 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 2ogeA1 PRO 319 HD2 0.12 0.02 0.17 -0.04 3.68 3.95 2ogeA1 PRO 319 HD3 -0.04 0.28 0.02 -0.04 3.65 3.87 2ogeA1 VAL 320 H 0.08 0.05 -0.26 -0.55 8.24 7.57 2ogeA1 VAL 320 HA 0.00 0.29 0.94 -0.75 4.13 4.62 2ogeA1 VAL 320 HB -0.03 -0.11 0.02 -0.04 2.12 1.96 2ogeA1 VAL 320 HG13 -0.08 0.04 -0.29 -0.04 0.97 0.59 2ogeA1 VAL 320 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2ogeA1 PRO 321 HA 0.04 0.08 0.43 -0.51 4.44 4.48 2ogeA1 PRO 321 HB2 0.24 -0.09 -0.10 -0.04 2.28 2.29 2ogeA1 PRO 321 HB3 0.21 0.10 -0.12 -0.04 2.02 2.17 2ogeA1 PRO 321 HG2 -0.12 -0.02 -0.00 -0.04 2.03 1.84 2ogeA1 PRO 321 HG3 0.11 0.09 -0.01 -0.04 2.03 2.18 2ogeA1 PRO 321 HD2 -0.07 0.07 0.13 -0.04 3.68 3.77 2ogeA1 PRO 321 HD3 0.03 0.33 0.14 -0.04 3.65 4.10 2ogeA1 VAL 322 H -0.22 0.23 0.22 -0.55 8.24 7.91 2ogeA1 VAL 322 HA -0.45 0.02 0.32 -0.75 4.13 3.26 2ogeA1 VAL 322 HB -1.47 0.08 0.05 -0.04 2.12 0.73 2ogeA1 VAL 322 HG13 -1.91 -0.00 -0.12 -0.04 0.97 -1.09 2ogeA1 VAL 322 HG23 -0.69 -0.02 -0.05 -0.04 0.95 0.16 2ogeA1 HIS 323 H 0.01 0.09 -0.23 -0.55 8.41 7.74 2ogeA1 HIS 323 HA -0.17 0.11 0.36 -0.75 4.63 4.17 2ogeA1 HIS 323 HB2 0.10 0.15 0.03 -0.04 3.26 3.51 2ogeA1 HIS 323 HB3 0.17 -0.03 0.04 -0.04 3.20 3.33 2ogeA1 HIS 323 HD2 0.05 0.26 -0.39 -0.04 6.97 6.84 2ogeA1 HIS 323 HE1 0.04 -0.03 -0.13 -0.04 7.75 7.59 2ogeA1 LEU 324 H -0.35 0.54 -0.50 -0.55 8.37 7.51 2ogeA1 LEU 324 HA -0.18 0.19 0.77 -0.75 4.35 4.37 2ogeA1 LEU 324 HB2 -0.24 0.07 -0.01 -0.04 1.64 1.42 2ogeA1 LEU 324 HB3 -0.17 -0.04 0.10 -0.04 1.64 1.49 2ogeA1 LEU 324 HG -1.30 -0.09 -0.23 -0.04 1.64 -0.02 2ogeA1 LEU 324 HD13 -0.16 -0.02 -0.01 -0.04 0.93 0.70 2ogeA1 LEU 324 HD23 -0.21 0.03 -0.13 -0.04 0.89 0.54 2ogeA1 SER 325 H -0.16 0.48 -0.17 -0.55 8.46 8.07 2ogeA1 SER 325 HA -0.08 0.17 0.64 -0.75 4.49 4.47 2ogeA1 SER 325 HB2 -0.08 -0.02 0.08 -0.04 3.95 3.88 2ogeA1 SER 325 HB3 -0.14 0.06 0.04 -0.04 3.93 3.85 2ogeA1 PRO 326 HA -0.03 0.10 0.35 -0.51 4.44 4.35 2ogeA1 PRO 326 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.20 2ogeA1 PRO 326 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 2ogeA1 PRO 326 HG2 -0.04 0.01 0.09 -0.04 2.03 2.06 2ogeA1 PRO 326 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 2ogeA1 PRO 326 HD2 -0.05 0.03 0.23 -0.04 3.68 3.85 2ogeA1 PRO 326 HD3 -0.05 0.30 0.27 -0.04 3.65 4.13 2ogeA1 ALA 327 H -0.06 0.04 -0.42 -0.55 8.40 7.41 2ogeA1 ALA 327 HA -0.13 0.08 0.32 -0.75 4.34 3.85 2ogeA1 ALA 327 HB3 -0.15 -0.01 0.01 -0.04 1.41 1.21 2ogeA1 TYR 328 H 0.04 0.74 -0.47 -0.55 8.29 8.05 2ogeA1 TYR 328 HA 0.03 0.29 1.01 -0.75 4.56 5.14 2ogeA1 TYR 328 HB2 -0.08 0.09 -0.02 -0.04 3.06 3.01 2ogeA1 TYR 328 HB3 0.13 -0.06 0.08 -0.04 2.98 3.09 2ogeA1 TYR 328 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.98 2ogeA1 TYR 328 HE2 0.07 -0.03 -0.10 -0.04 6.85 6.75 2ogeA1 ALA 329 H -0.00 0.49 -0.24 -0.55 8.40 8.10 2ogeA1 ALA 329 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 2ogeA1 ALA 329 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2ogeA1 GLY 330 H 0.05 0.10 0.20 -0.55 8.43 8.23 2ogeA1 GLY 330 HA2 0.04 -0.02 0.35 -0.51 4.01 3.86 2ogeA1 GLY 330 HA3 0.03 0.05 0.41 -0.51 4.01 3.99 2ogeA1 GLU 331 H 0.12 0.39 -0.22 -0.55 8.60 8.35 2ogeA1 GLU 331 HA 0.09 0.24 1.16 -0.75 4.29 5.01 2ogeA1 GLU 331 HB2 0.28 -0.02 -0.07 -0.04 2.09 2.24 2ogeA1 GLU 331 HB3 0.13 -0.04 0.06 -0.04 1.99 2.10 2ogeA1 GLU 331 HG2 0.06 -0.02 -0.46 -0.04 2.34 1.89 2ogeA1 GLU 331 HG3 0.11 0.18 -0.49 -0.04 2.34 2.10 2ogeA1 ALA 332 H 0.16 0.06 0.14 -0.55 8.40 8.21 2ogeA1 ALA 332 HA 0.16 0.25 1.01 -0.75 4.34 5.00 2ogeA1 ALA 332 HB3 0.31 0.01 0.09 -0.04 1.41 1.77 2ogeA1 PRO 333 HA 0.07 0.11 0.39 -0.51 4.44 4.50 2ogeA1 PRO 333 HB2 0.05 -0.07 -0.14 -0.04 2.28 2.08 2ogeA1 PRO 333 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2ogeA1 PRO 333 HG2 0.02 -0.06 0.02 -0.04 2.03 1.97 2ogeA1 PRO 333 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2ogeA1 PRO 333 HD2 0.21 0.02 0.21 -0.04 3.68 4.09 2ogeA1 PRO 333 HD3 0.07 0.25 0.19 -0.04 3.65 4.11 2ogeA1 PRO 334 HA 0.09 0.10 0.50 -0.51 4.44 4.62 2ogeA1 PRO 334 HB2 0.05 0.15 -0.06 -0.04 2.28 2.38 2ogeA1 PRO 334 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2ogeA1 PRO 334 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 2ogeA1 PRO 334 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 2ogeA1 PRO 334 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 2ogeA1 PRO 334 HD3 0.05 0.19 0.19 -0.04 3.65 4.04 2ogeA1 GLU 335 H 0.07 0.15 0.14 -0.55 8.60 8.41 2ogeA1 GLU 335 HA 0.18 -0.03 0.33 -0.75 4.29 4.02 2ogeA1 GLU 335 HB2 0.00 0.06 0.12 -0.04 2.09 2.24 2ogeA1 GLU 335 HB3 0.03 0.01 0.10 -0.04 1.99 2.10 2ogeA1 GLU 335 HG2 0.04 0.02 -0.19 -0.04 2.34 2.17 2ogeA1 GLU 335 HG3 0.06 -0.08 0.03 -0.04 2.34 2.31 2ogeA1 GLY 336 H 0.15 0.06 0.09 -0.55 8.43 8.18 2ogeA1 GLY 336 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 2ogeA1 GLY 336 HA3 0.05 0.21 0.64 -0.51 4.01 4.39 2ogeA1 SER 337 H 0.08 0.89 -0.37 -0.55 8.46 8.51 2ogeA1 SER 337 HA 0.02 0.12 0.58 -0.75 4.49 4.45 2ogeA1 SER 337 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 2ogeA1 SER 337 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 2ogeA1 LEU 338 H 0.02 -0.03 -0.46 -0.55 8.37 7.36 2ogeA1 LEU 338 HA -0.06 0.21 0.75 -0.75 4.35 4.50 2ogeA1 LEU 338 HB2 -0.78 -0.00 -0.02 -0.04 1.64 0.80 2ogeA1 LEU 338 HB3 -0.25 -0.16 0.11 -0.04 1.64 1.30 2ogeA1 LEU 338 HG -0.16 0.08 -0.57 -0.04 1.64 0.95 2ogeA1 LEU 338 HD13 -0.36 0.01 -0.08 -0.04 0.93 0.45 2ogeA1 LEU 338 HD23 -0.07 0.03 -0.01 -0.04 0.89 0.80 2ogeA1 PRO 339 HA 0.06 0.02 0.34 -0.51 4.44 4.34 2ogeA1 PRO 339 HB2 0.02 0.05 -0.06 -0.04 2.28 2.24 2ogeA1 PRO 339 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 2ogeA1 PRO 339 HG2 0.01 0.00 0.00 -0.04 2.03 2.00 2ogeA1 PRO 339 HG3 0.01 0.15 0.02 -0.04 2.03 2.17 2ogeA1 PRO 339 HD2 -0.00 0.08 -0.02 -0.04 3.68 3.69 2ogeA1 PRO 339 HD3 0.00 0.32 -0.43 -0.04 3.65 3.51 2ogeA1 ARG 340 H 0.03 0.14 -0.27 -0.55 8.46 7.80 2ogeA1 ARG 340 HA 0.04 0.15 0.46 -0.75 4.34 4.23 2ogeA1 ARG 340 HB2 0.06 -0.10 0.07 -0.04 1.90 1.89 2ogeA1 ARG 340 HB3 0.08 0.11 -0.03 -0.04 1.80 1.92 2ogeA1 ARG 340 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 2ogeA1 ARG 340 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 2ogeA1 ARG 340 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 2ogeA1 ARG 340 HD3 0.03 0.14 -0.12 -0.04 3.22 3.22 2ogeA1 ALA 341 H 0.07 0.13 -0.15 -0.55 8.40 7.90 2ogeA1 ALA 341 HA 0.18 0.06 0.35 -0.75 4.34 4.18 2ogeA1 ALA 341 HB3 0.14 0.01 -0.07 -0.04 1.41 1.45 2ogeA1 GLU 342 H 0.14 0.38 -0.24 -0.55 8.60 8.33 2ogeA1 GLU 342 HA 0.16 0.05 0.41 -0.75 4.29 4.16 2ogeA1 GLU 342 HB2 0.10 0.03 0.08 -0.04 2.09 2.26 2ogeA1 GLU 342 HB3 0.10 0.03 -0.04 -0.04 1.99 2.04 2ogeA1 GLU 342 HG2 0.20 0.03 -0.03 -0.04 2.34 2.50 2ogeA1 GLU 342 HG3 0.36 0.06 -0.06 -0.04 2.34 2.66 2ogeA1 SER 343 H 0.08 0.59 -0.09 -0.55 8.46 8.50 2ogeA1 SER 343 HA 0.04 0.04 0.45 -0.75 4.49 4.27 2ogeA1 SER 343 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 2ogeA1 SER 343 HB3 0.01 0.12 0.16 -0.04 3.93 4.18 2ogeA1 PHE 344 H 0.17 0.43 -0.26 -0.55 8.34 8.12 2ogeA1 PHE 344 HA -0.04 0.03 0.36 -0.75 4.62 4.21 2ogeA1 PHE 344 HB2 -0.19 0.15 0.14 -0.04 3.15 3.21 2ogeA1 PHE 344 HB3 -0.13 0.01 0.04 -0.04 3.06 2.94 2ogeA1 PHE 344 HD2 -0.17 -0.01 -0.09 -0.04 7.28 6.97 2ogeA1 PHE 344 HE2 0.02 0.01 -0.16 -0.04 7.38 7.21 2ogeA1 PHE 344 HZ 0.09 -0.00 -0.12 -0.04 7.32 7.25 2ogeA1 ALA 345 H 0.24 0.53 -0.09 -0.55 8.40 8.53 2ogeA1 ALA 345 HA 0.22 0.14 0.36 -0.75 4.34 4.30 2ogeA1 ALA 345 HB3 0.13 -0.00 -0.04 -0.04 1.41 1.46 2ogeA1 ARG 346 H 0.09 0.31 -0.35 -0.55 8.46 7.96 2ogeA1 ARG 346 HA 0.05 0.21 0.96 -0.75 4.34 4.80 2ogeA1 ARG 346 HB2 0.03 -0.08 0.18 -0.04 1.90 1.98 2ogeA1 ARG 346 HB3 0.04 -0.01 0.09 -0.04 1.80 1.89 2ogeA1 ARG 346 HG2 0.04 0.13 0.10 -0.04 1.67 1.90 2ogeA1 ARG 346 HG3 0.03 -0.02 -0.08 -0.04 1.67 1.55 2ogeA1 ARG 346 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2ogeA1 ARG 346 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 2ogeA1 GLN 347 H 0.06 0.38 -0.17 -0.55 8.47 8.20 2ogeA1 GLN 347 HA 0.01 0.24 1.12 -0.75 4.36 4.99 2ogeA1 GLN 347 HB2 -0.06 0.05 0.04 -0.04 2.15 2.14 2ogeA1 GLN 347 HB3 -0.03 -0.29 0.05 -0.04 2.02 1.71 2ogeA1 GLN 347 HG2 0.00 -0.00 -0.15 -0.04 2.40 2.21 2ogeA1 GLN 347 HG3 -0.00 0.19 -0.01 -0.04 2.39 2.52 2ogeA1 GLN 347 HE21 -0.02 -0.04 -0.08 -0.04 6.97 6.79 2ogeA1 GLN 347 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 2ogeA1 VAL 348 H 0.11 0.51 0.05 -0.55 8.24 8.37 2ogeA1 VAL 348 HA 0.04 0.34 0.94 -0.75 4.13 4.69 2ogeA1 VAL 348 HB 0.41 0.02 0.04 -0.04 2.12 2.55 2ogeA1 VAL 348 HG13 0.19 -0.01 -0.33 -0.04 0.97 0.77 2ogeA1 VAL 348 HG23 0.18 -0.01 -0.12 -0.04 0.95 0.96 2ogeA1 LEU 349 H -0.00 0.64 0.40 -0.55 8.37 8.86 2ogeA1 LEU 349 HA -0.04 0.07 0.78 -0.75 4.35 4.41 2ogeA1 LEU 349 HB2 -0.07 0.04 -0.20 -0.04 1.64 1.36 2ogeA1 LEU 349 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.51 2ogeA1 LEU 349 HG -0.04 0.09 -0.17 -0.04 1.64 1.48 2ogeA1 LEU 349 HD13 -0.09 -0.00 0.00 -0.04 0.93 0.80 2ogeA1 LEU 349 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 2ogeA1 SER 350 H -0.00 0.58 0.32 -0.55 8.46 8.81 2ogeA1 SER 350 HA 0.07 0.26 0.91 -0.75 4.49 4.97 2ogeA1 SER 350 HB2 0.20 -0.06 0.07 -0.04 3.95 4.12 2ogeA1 SER 350 HB3 0.46 0.07 -0.05 -0.04 3.93 4.37 2ogeA1 LEU 351 H 0.12 0.75 0.35 -0.55 8.37 9.04 2ogeA1 LEU 351 HA 0.09 0.12 0.70 -0.75 4.35 4.50 2ogeA1 LEU 351 HB2 -0.36 -0.01 0.05 -0.04 1.64 1.28 2ogeA1 LEU 351 HB3 -0.30 0.04 0.01 -0.04 1.64 1.35 2ogeA1 LEU 351 HG -0.01 0.01 -0.09 -0.04 1.64 1.50 2ogeA1 LEU 351 HD13 -0.34 -0.01 -0.11 -0.04 0.93 0.42 2ogeA1 LEU 351 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.65 2ogeA1 PRO 352 HA -0.32 0.07 0.50 -0.51 4.44 4.18 2ogeA1 PRO 352 HB2 0.03 -0.11 -0.02 -0.04 2.28 2.14 2ogeA1 PRO 352 HB3 -0.01 0.25 0.11 -0.04 2.02 2.33 2ogeA1 PRO 352 HG2 0.08 -0.07 0.01 -0.04 2.03 2.01 2ogeA1 PRO 352 HG3 0.14 0.25 -0.01 -0.04 2.03 2.38 2ogeA1 PRO 352 HD2 0.08 0.01 0.17 -0.04 3.68 3.89 2ogeA1 PRO 352 HD3 0.16 0.20 0.21 -0.04 3.65 4.18 2ogeA1 ILE 353 H -0.38 0.48 0.36 -0.55 8.25 8.16 2ogeA1 ILE 353 HA -0.03 0.00 0.58 -0.75 4.18 3.97 2ogeA1 ILE 353 HB 0.08 0.12 -0.19 -0.04 1.89 1.85 2ogeA1 ILE 353 HG12 0.05 -0.01 0.07 -0.04 1.49 1.55 2ogeA1 ILE 353 HG13 0.01 -0.05 0.16 -0.04 1.21 1.28 2ogeA1 ILE 353 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 2ogeA1 ILE 353 HD13 0.13 0.03 -0.05 -0.04 0.88 0.95 2ogeA1 GLY 354 H -0.07 0.30 0.22 -0.55 8.43 8.34 2ogeA1 GLY 354 HA2 -0.04 0.20 0.36 -0.51 4.01 4.02 2ogeA1 GLY 354 HA3 -0.09 -0.00 0.58 -0.51 4.01 3.99 2ogeA1 PRO 355 HA -0.30 0.15 0.54 -0.51 4.44 4.32 2ogeA1 PRO 355 HB2 -1.68 0.00 0.05 -0.04 2.28 0.62 2ogeA1 PRO 355 HB3 -0.36 0.06 0.21 -0.04 2.02 1.89 2ogeA1 PRO 355 HG2 -0.60 0.00 0.01 -0.04 2.03 1.41 2ogeA1 PRO 355 HG3 0.08 0.12 0.04 -0.04 2.03 2.24 2ogeA1 PRO 355 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 2ogeA1 PRO 355 HD3 0.00 0.25 0.14 -0.04 3.65 4.00 2ogeA1 HIS 356 H -0.24 0.03 -0.45 -0.55 8.41 7.21 2ogeA1 HIS 356 HA -0.22 0.27 0.85 -0.75 4.63 4.77 2ogeA1 HIS 356 HB2 -0.17 -0.05 -0.01 -0.04 3.26 2.99 2ogeA1 HIS 356 HB3 -0.16 -0.03 0.10 -0.04 3.20 3.06 2ogeA1 HIS 356 HD2 -0.28 -0.01 -0.04 -0.04 6.97 6.59 2ogeA1 HIS 356 HE1 -1.66 0.03 -0.09 -0.04 7.75 5.98 2ogeA1 LEU 357 H -0.14 0.32 -0.29 -0.55 8.37 7.71 2ogeA1 LEU 357 HA -0.06 0.08 0.69 -0.75 4.35 4.31 2ogeA1 LEU 357 HB2 -0.08 -0.01 -0.14 -0.04 1.64 1.37 2ogeA1 LEU 357 HB3 -0.10 0.10 0.06 -0.04 1.64 1.66 2ogeA1 LEU 357 HG -0.10 0.00 -0.31 -0.04 1.64 1.19 2ogeA1 LEU 357 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 2ogeA1 LEU 357 HD23 -0.06 -0.01 -0.27 -0.04 0.89 0.51 2ogeA1 GLU 358 H -0.06 0.13 0.14 -0.55 8.60 8.26 2ogeA1 GLU 358 HA -0.09 0.23 0.78 -0.75 4.29 4.46 2ogeA1 GLU 358 HB2 -0.05 -0.02 0.12 -0.04 2.09 2.10 2ogeA1 GLU 358 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 2ogeA1 GLU 358 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.25 2ogeA1 GLU 358 HG3 -0.06 0.06 -0.24 -0.04 2.34 2.07 2ogeA1 ARG 359 H -0.09 0.19 0.16 -0.55 8.46 8.17 2ogeA1 ARG 359 HA -0.15 0.09 0.34 -0.75 4.34 3.87 2ogeA1 ARG 359 HB2 -0.09 0.04 0.15 -0.04 1.90 1.96 2ogeA1 ARG 359 HB3 -0.07 0.01 0.10 -0.04 1.80 1.80 2ogeA1 ARG 359 HG2 -0.10 -0.03 -0.18 -0.04 1.67 1.32 2ogeA1 ARG 359 HG3 -0.12 0.04 0.04 -0.04 1.67 1.58 2ogeA1 ARG 359 HD2 -0.07 0.03 -0.00 -0.04 3.22 3.14 2ogeA1 ARG 359 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2ogeA1 PRO 360 HA -0.06 0.11 0.50 -0.51 4.44 4.48 2ogeA1 PRO 360 HB2 -0.04 0.08 -0.05 -0.04 2.28 2.23 2ogeA1 PRO 360 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 2ogeA1 PRO 360 HG2 -0.04 0.05 0.00 -0.04 2.03 2.01 2ogeA1 PRO 360 HG3 -0.04 0.06 0.03 -0.04 2.03 2.05 2ogeA1 PRO 360 HD2 -0.06 -0.04 -0.27 -0.04 3.68 3.27 2ogeA1 PRO 360 HD3 -0.06 0.11 0.09 -0.04 3.65 3.76 2ogeA1 GLN 361 H -0.06 0.31 -0.23 -0.55 8.47 7.94 2ogeA1 GLN 361 HA -0.03 0.08 0.45 -0.75 4.36 4.11 2ogeA1 GLN 361 HB2 -0.06 0.23 0.21 -0.04 2.15 2.48 2ogeA1 GLN 361 HB3 -0.03 0.04 0.00 -0.04 2.02 1.98 2ogeA1 GLN 361 HG2 -0.02 0.09 0.05 -0.04 2.40 2.48 2ogeA1 GLN 361 HG3 -0.03 -0.07 0.04 -0.04 2.39 2.29 2ogeA1 GLN 361 HE21 -0.02 -0.01 0.08 -0.04 6.97 6.97 2ogeA1 GLN 361 HE22 -0.01 0.12 0.06 -0.04 7.69 7.82 2ogeA1 ALA 362 H -0.13 0.42 -0.11 -0.55 8.40 8.03 2ogeA1 ALA 362 HA -0.14 0.09 0.41 -0.75 4.34 3.95 2ogeA1 ALA 362 HB3 -0.47 0.04 0.04 -0.04 1.41 0.98 2ogeA1 LEU 363 H -0.12 0.46 -0.24 -0.55 8.37 7.92 2ogeA1 LEU 363 HA -0.09 0.03 0.45 -0.75 4.35 3.99 2ogeA1 LEU 363 HB2 -0.06 0.05 0.15 -0.04 1.64 1.74 2ogeA1 LEU 363 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.58 2ogeA1 LEU 363 HG -0.13 0.35 0.09 -0.04 1.64 1.92 2ogeA1 LEU 363 HD13 -0.07 -0.04 -0.07 -0.04 0.93 0.72 2ogeA1 LEU 363 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 2ogeA1 ARG 364 H -0.04 0.37 -0.35 -0.55 8.46 7.90 2ogeA1 ARG 364 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 2ogeA1 ARG 364 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.98 2ogeA1 ARG 364 HB3 -0.01 0.21 0.24 -0.04 1.80 2.21 2ogeA1 ARG 364 HG2 0.01 0.03 -0.18 -0.04 1.67 1.49 2ogeA1 ARG 364 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 2ogeA1 ARG 364 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 2ogeA1 ARG 364 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 2ogeA1 VAL 365 H 0.02 0.46 -0.16 -0.55 8.24 8.00 2ogeA1 VAL 365 HA 0.06 0.02 0.44 -0.75 4.13 3.90 2ogeA1 VAL 365 HB 0.20 0.15 0.18 -0.04 2.12 2.61 2ogeA1 VAL 365 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 2ogeA1 VAL 365 HG23 0.07 0.06 0.04 -0.04 0.95 1.08 2ogeA1 ILE 366 H 0.05 0.51 -0.20 -0.55 8.25 8.06 2ogeA1 ILE 366 HA 0.10 -0.01 0.33 -0.75 4.18 3.85 2ogeA1 ILE 366 HB 0.00 0.10 0.14 -0.04 1.89 2.09 2ogeA1 ILE 366 HG12 0.16 -0.01 -0.06 -0.04 1.49 1.54 2ogeA1 ILE 366 HG13 0.11 0.09 0.02 -0.04 1.21 1.39 2ogeA1 ILE 366 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 2ogeA1 ILE 366 HD13 -0.16 -0.05 -0.22 -0.04 0.88 0.42 2ogeA1 ASP 367 H 0.03 0.51 -0.22 -0.55 8.40 8.18 2ogeA1 ASP 367 HA 0.05 0.00 0.36 -0.75 4.63 4.28 2ogeA1 ASP 367 HB2 0.04 0.16 0.19 -0.04 2.71 3.06 2ogeA1 ASP 367 HB3 0.04 -0.07 0.01 -0.04 2.70 2.64 2ogeA1 ALA 368 H 0.08 0.52 -0.16 -0.55 8.40 8.29 2ogeA1 ALA 368 HA 0.21 -0.02 0.46 -0.75 4.34 4.23 2ogeA1 ALA 368 HB3 0.12 0.04 0.09 -0.04 1.41 1.61 2ogeA1 VAL 369 H 0.10 0.64 -0.01 -0.55 8.24 8.42 2ogeA1 VAL 369 HA 0.11 -0.03 0.37 -0.75 4.13 3.83 2ogeA1 VAL 369 HB 0.09 0.09 0.05 -0.04 2.12 2.31 2ogeA1 VAL 369 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 2ogeA1 VAL 369 HG23 0.02 0.05 -0.04 -0.04 0.95 0.95 2ogeA1 ARG 370 H 0.10 0.66 -0.24 -0.55 8.46 8.42 2ogeA1 ARG 370 HA 0.08 0.02 0.42 -0.75 4.34 4.11 2ogeA1 ARG 370 HB2 0.06 0.26 0.15 -0.04 1.90 2.33 2ogeA1 ARG 370 HB3 0.06 0.06 0.15 -0.04 1.80 2.04 2ogeA1 ARG 370 HG2 0.04 -0.07 -0.03 -0.04 1.67 1.56 2ogeA1 ARG 370 HG3 0.04 0.08 0.02 -0.04 1.67 1.77 2ogeA1 ARG 370 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 2ogeA1 ARG 370 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 2ogeA1 GLU 371 H 0.10 0.67 -0.03 -0.55 8.60 8.80 2ogeA1 GLU 371 HA 0.04 -0.02 0.35 -0.75 4.29 3.91 2ogeA1 GLU 371 HB2 0.11 -0.04 0.11 -0.04 2.09 2.22 2ogeA1 GLU 371 HB3 0.19 0.14 0.25 -0.04 1.99 2.52 2ogeA1 GLU 371 HG2 0.21 0.01 -0.20 -0.04 2.34 2.32 2ogeA1 GLU 371 HG3 0.12 -0.06 -0.13 -0.04 2.34 2.22 2ogeA1 TRP 372 H 0.12 0.55 -0.26 -0.55 7.97 7.83 2ogeA1 TRP 372 HA -0.36 -0.05 0.37 -0.75 4.62 3.82 2ogeA1 TRP 372 HB2 -0.91 -0.01 0.08 -0.04 3.23 2.36 2ogeA1 TRP 372 HB3 -0.20 0.14 0.13 -0.04 3.23 3.26 2ogeA1 TRP 372 HD1 -0.35 -0.02 -0.02 -0.04 7.22 6.79 2ogeA1 TRP 372 HE1 -0.03 -0.08 -0.17 -0.04 10.20 9.88 2ogeA1 TRP 372 HE3 -0.06 0.17 -0.15 -0.04 7.59 7.51 2ogeA1 TRP 372 HZ2 -0.02 -0.08 0.01 -0.04 7.44 7.31 2ogeA1 TRP 372 HZ3 -0.02 0.10 -0.10 -0.04 7.13 7.07 2ogeA1 TRP 372 HH2 -0.02 -0.19 -0.03 -0.04 7.19 6.91 2ogeA1 ALA 373 H 0.22 0.73 -0.04 -0.55 8.40 8.77 2ogeA1 ALA 373 HA -0.33 -0.04 0.41 -0.75 4.34 3.63 2ogeA1 ALA 373 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 2ogeA1 GLU 374 H -0.06 0.59 -0.36 -0.55 8.60 8.23 2ogeA1 GLU 374 HA -0.10 0.08 0.75 -0.75 4.29 4.27 2ogeA1 GLU 374 HB2 -0.02 0.10 0.06 -0.04 2.09 2.19 2ogeA1 GLU 374 HB3 -0.04 -0.11 0.13 -0.04 1.99 1.93 2ogeA1 GLU 374 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 2ogeA1 GLU 374 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.19 2ogeA1 ARG 375 H -0.27 0.35 -0.49 -0.55 8.46 7.49 2ogeA1 ARG 375 HA -0.12 0.01 0.30 -0.75 4.34 3.79 2ogeA1 ARG 375 HB2 -0.49 0.22 0.17 -0.04 1.90 1.76 2ogeA1 ARG 375 HB3 -0.18 -0.14 0.07 -0.04 1.80 1.51 2ogeA1 ARG 375 HG2 -0.05 -0.07 -0.06 -0.04 1.67 1.45 2ogeA1 ARG 375 HG3 -0.15 0.27 -0.08 -0.04 1.67 1.67 2ogeA1 ARG 375 HD2 -0.08 -0.05 -0.08 -0.04 3.22 2.97 2ogeA1 ARG 375 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10