============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 15 1.000 33.439 58.434 43.038 -99.200 -91.000 PHE 17 1.000 26.389 60.142 48.406 -99.200 -91.000 TYR 29 0.840 21.113 56.320 49.369 -99.200 -91.000 PHE 37 1.000 29.664 57.732 46.318 -99.200 -91.000 TRP 48 1.040 13.716 80.338 45.077 -99.200 -91.000 TRP6 48 1.020 14.970 82.122 44.160 -99.200 -91.000 PHE 58 1.000 14.719 82.126 53.057 -99.200 -91.000 PHE 60 1.000 17.666 77.800 55.322 -99.200 -91.000 TYR 69 0.840 25.883 60.960 54.905 -99.200 -91.000 TYR 78 0.840 29.516 71.508 44.234 -99.200 -91.000 HIS 80 0.900 22.568 71.378 42.166 -99.200 -91.000 TRP 84 1.040 18.327 75.073 37.419 -99.200 -91.000 TRP6 84 1.020 17.527 73.003 38.233 -99.200 -91.000 HIS 85 0.900 16.129 76.760 33.575 -99.200 -91.000 TRP 91 1.040 7.641 82.107 46.420 -99.200 -91.000 TRP6 91 1.020 9.394 83.697 46.509 -99.200 -91.000 PHE 100 1.000 12.760 87.118 39.283 -99.200 -91.000 HIS 107 0.900 16.447 81.058 47.508 -99.200 -91.000 HIS 114 0.900 20.394 77.480 57.813 -99.200 -91.000 PHE 115 1.000 22.311 74.958 54.212 -99.200 -91.000 TRP 122 1.040 26.745 78.019 48.501 -99.200 -91.000 TRP6 122 1.020 24.680 76.866 48.460 -99.200 -91.000 PHE 129 1.000 26.253 81.169 29.205 -99.200 -91.000 PHE 141 1.000 16.331 83.239 38.679 -99.200 -91.000 TYR 149 0.840 20.530 85.443 35.260 -99.200 -91.000 PHE 154 1.000 28.789 83.325 39.928 -99.200 -91.000 TYR 171 0.840 21.652 71.097 29.902 -99.200 -91.000 TYR 184 0.840 37.707 80.471 26.894 -99.200 -91.000 PHE 190 1.000 30.496 87.088 35.481 -99.200 -91.000 PHE 202 1.000 33.450 72.047 32.309 -99.200 -91.000 HIS 205 0.900 23.019 65.053 34.138 -99.200 -91.000 PHE 215 1.000 34.524 65.749 29.913 -99.200 -91.000 PHE 222 1.000 35.324 76.721 30.155 -99.200 -91.000 TYR 254 0.840 30.222 56.068 35.035 -99.200 -91.000 TRP 273 1.040 21.853 64.291 39.862 -99.200 -91.000 TRP6 273 1.020 22.788 65.973 41.232 -99.200 -91.000 TYR 279 0.840 16.276 54.359 45.624 -99.200 -91.000 TRP 281 1.040 18.768 62.651 36.464 -99.200 -91.000 TRP6 281 1.020 18.210 64.620 35.280 -99.200 -91.000 PHE 286 1.000 17.715 62.637 29.701 -99.200 -91.000 TRP 295 1.040 27.368 50.337 43.946 -99.200 -91.000 TRP6 295 1.020 28.767 52.238 44.066 -99.200 -91.000 TYR 299 0.840 21.060 49.785 46.972 -99.200 -91.000 TYR 305 0.840 33.635 49.825 42.979 -99.200 -91.000 PHE 312 1.000 38.860 59.191 41.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xylA1 ALA 1 HA -0.01 -0.07 0.18 -0.75 4.34 3.69 2xylA1 ALA 1 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.28 2xylA1 THR 2 H 0.00 0.05 0.14 -0.55 8.28 7.92 2xylA1 THR 2 HA 0.03 0.22 0.82 -0.75 4.39 4.71 2xylA1 THR 2 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 2xylA1 THR 2 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 2xylA1 THR 3 H 0.01 0.07 0.12 -0.55 8.28 7.92 2xylA1 THR 3 HA 0.15 0.23 0.87 -0.75 4.39 4.88 2xylA1 THR 3 HB 0.04 0.03 0.18 -0.04 4.32 4.54 2xylA1 THR 3 HG23 0.04 0.02 -0.13 -0.04 1.22 1.12 2xylA1 LEU 4 H 0.01 0.20 0.19 -0.55 8.37 8.22 2xylA1 LEU 4 HA -0.27 0.10 0.43 -0.75 4.35 3.86 2xylA1 LEU 4 HB2 -0.12 0.22 0.19 -0.04 1.64 1.90 2xylA1 LEU 4 HB3 -0.73 0.03 0.09 -0.04 1.64 0.99 2xylA1 LEU 4 HG -0.47 -0.06 0.09 -0.04 1.64 1.16 2xylA1 LEU 4 HD13 -0.34 -0.01 0.03 -0.04 0.93 0.56 2xylA1 LEU 4 HD23 -0.73 0.03 -0.06 -0.04 0.89 0.08 2xylA1 LYS 5 H -0.04 0.08 -0.20 -0.55 8.42 7.70 2xylA1 LYS 5 HA 0.00 0.08 0.31 -0.75 4.32 3.96 2xylA1 LYS 5 HB2 0.03 -0.01 -0.47 -0.04 1.87 1.38 2xylA1 LYS 5 HB3 -0.01 0.02 0.03 -0.04 1.79 1.80 2xylA1 LYS 5 HG2 -0.01 -0.06 -0.37 -0.04 1.46 0.98 2xylA1 LYS 5 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.21 2xylA1 LYS 5 HD2 0.04 0.26 -0.12 -0.04 1.69 1.84 2xylA1 LYS 5 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 2xylA1 LYS 5 HE2 0.01 0.08 0.02 -0.04 2.99 3.06 2xylA1 LYS 5 HE3 0.00 -0.10 -0.04 -0.04 2.99 2.81 2xylA1 GLU 6 H -0.05 0.09 -0.18 -0.55 8.60 7.91 2xylA1 GLU 6 HA -0.05 0.10 0.43 -0.75 4.29 4.01 2xylA1 GLU 6 HB2 -0.04 -0.02 0.17 -0.04 2.09 2.16 2xylA1 GLU 6 HB3 -0.04 0.07 0.04 -0.04 1.99 2.02 2xylA1 GLU 6 HG2 -0.02 0.08 0.05 -0.04 2.34 2.41 2xylA1 GLU 6 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 2xylA1 ALA 7 H -0.14 0.25 -0.26 -0.55 8.40 7.71 2xylA1 ALA 7 HA -0.10 0.08 0.41 -0.75 4.34 3.98 2xylA1 ALA 7 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 2xylA1 ALA 8 H -0.44 0.50 -0.13 -0.55 8.40 7.78 2xylA1 ALA 8 HA -1.06 0.01 0.37 -0.75 4.34 2.90 2xylA1 ALA 8 HB3 -0.48 0.04 0.02 -0.04 1.41 0.95 2xylA1 ASP 9 H -0.16 0.60 -0.07 -0.55 8.40 8.22 2xylA1 ASP 9 HA -0.06 0.06 0.45 -0.75 4.63 4.32 2xylA1 ASP 9 HB2 -0.06 -0.01 0.21 -0.04 2.71 2.82 2xylA1 ASP 9 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.60 2xylA1 GLY 10 H -0.09 0.69 -0.08 -0.55 8.43 8.40 2xylA1 GLY 10 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.88 2xylA1 GLY 10 HA3 -0.04 0.03 0.33 -0.51 4.01 3.82 2xylA1 ALA 11 H -0.10 0.29 -0.47 -0.55 8.40 7.58 2xylA1 ALA 11 HA 0.01 0.07 0.63 -0.75 4.34 4.30 2xylA1 ALA 11 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 2xylA1 GLY 12 H -0.04 0.38 -0.45 -0.55 8.43 7.78 2xylA1 GLY 12 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 2xylA1 GLY 12 HA3 0.01 -0.01 0.45 -0.51 4.01 3.94 2xylA1 ARG 13 H -0.05 0.63 0.02 -0.55 8.46 8.51 2xylA1 ARG 13 HA 0.05 0.23 0.91 -0.75 4.34 4.77 2xylA1 ARG 13 HB2 0.07 -0.07 -0.09 -0.04 1.90 1.77 2xylA1 ARG 13 HB3 0.16 -0.10 -0.01 -0.04 1.80 1.80 2xylA1 ARG 13 HG2 0.09 0.12 -0.06 -0.04 1.67 1.78 2xylA1 ARG 13 HG3 0.07 0.17 -0.46 -0.04 1.67 1.40 2xylA1 ARG 13 HD2 0.18 -0.07 -0.11 -0.04 3.22 3.18 2xylA1 ARG 13 HD3 0.19 -0.19 -0.17 -0.04 3.22 3.02 2xylA1 ASP 14 H 0.09 0.72 0.42 -0.55 8.40 9.08 2xylA1 ASP 14 HA 0.08 0.11 0.65 -0.75 4.63 4.71 2xylA1 ASP 14 HB2 0.09 -0.03 -0.07 -0.04 2.71 2.66 2xylA1 ASP 14 HB3 0.08 -0.13 -0.17 -0.04 2.70 2.44 2xylA1 PHE 15 H 0.20 0.16 0.04 -0.55 8.34 8.18 2xylA1 PHE 15 HA 0.22 0.39 0.91 -0.75 4.62 5.39 2xylA1 PHE 15 HB2 -0.04 0.07 -0.05 -0.04 3.15 3.09 2xylA1 PHE 15 HB3 0.01 -0.05 0.20 -0.04 3.06 3.18 2xylA1 PHE 15 HD2 0.15 0.09 0.10 -0.04 7.28 7.58 2xylA1 PHE 15 HE2 -0.05 -0.06 -0.04 -0.04 7.38 7.19 2xylA1 PHE 15 HZ 0.19 -0.11 -0.02 -0.04 7.32 7.34 2xylA1 GLY 16 H -0.01 0.45 0.23 -0.55 8.43 8.56 2xylA1 GLY 16 HA2 0.13 0.28 1.10 -0.51 4.01 5.00 2xylA1 GLY 16 HA3 -0.04 -0.04 0.20 -0.51 4.01 3.62 2xylA1 PHE 17 H -0.31 0.38 0.26 -0.55 8.34 8.12 2xylA1 PHE 17 HA -0.37 0.37 0.85 -0.75 4.62 4.73 2xylA1 PHE 17 HB2 -0.70 -0.06 -0.04 -0.04 3.15 2.32 2xylA1 PHE 17 HB3 -2.04 0.07 -0.20 -0.04 3.06 0.85 2xylA1 PHE 17 HD2 -0.62 0.04 -0.12 -0.04 7.28 6.53 2xylA1 PHE 17 HE2 -0.13 0.03 -0.11 -0.04 7.38 7.13 2xylA1 PHE 17 HZ -0.15 0.02 -0.11 -0.04 7.32 7.04 2xylA1 ALA 18 H -0.35 0.04 0.26 -0.55 8.40 7.81 2xylA1 ALA 18 HA -0.74 0.20 0.61 -0.75 4.34 3.66 2xylA1 ALA 18 HB3 -1.53 -0.01 -0.04 -0.04 1.41 -0.20 2xylA1 LEU 19 H -0.57 0.91 0.42 -0.55 8.37 8.59 2xylA1 LEU 19 HA -0.14 0.13 0.83 -0.75 4.35 4.41 2xylA1 LEU 19 HB2 -0.75 0.09 -0.03 -0.04 1.64 0.91 2xylA1 LEU 19 HB3 -0.36 0.03 0.07 -0.04 1.64 1.33 2xylA1 LEU 19 HG -0.16 -0.15 -0.54 -0.04 1.64 0.76 2xylA1 LEU 19 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2xylA1 LEU 19 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 2xylA1 ASP 20 H 0.02 0.28 0.10 -0.55 8.40 8.25 2xylA1 ASP 20 HA -0.12 0.12 0.84 -0.75 4.63 4.72 2xylA1 ASP 20 HB2 -0.12 0.08 0.03 -0.04 2.71 2.66 2xylA1 ASP 20 HB3 -0.22 -0.02 0.20 -0.04 2.70 2.62 2xylA1 PRO 21 HA -0.13 0.12 0.36 -0.51 4.44 4.29 2xylA1 PRO 21 HB2 -0.04 0.09 -0.02 -0.04 2.28 2.27 2xylA1 PRO 21 HB3 -0.04 0.10 0.02 -0.04 2.02 2.05 2xylA1 PRO 21 HG2 -0.05 -0.00 0.08 -0.04 2.03 2.02 2xylA1 PRO 21 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2xylA1 PRO 21 HD2 -0.07 0.05 0.26 -0.04 3.68 3.88 2xylA1 PRO 21 HD3 -0.08 0.19 0.03 -0.04 3.65 3.75 2xylA1 ASN 22 H -0.13 0.08 -0.32 -0.55 8.53 7.62 2xylA1 ASN 22 HA -0.10 0.14 0.39 -0.75 4.76 4.44 2xylA1 ASN 22 HB2 -0.14 -0.01 -0.01 -0.04 2.88 2.67 2xylA1 ASN 22 HB3 -0.11 0.06 0.08 -0.04 2.79 2.78 2xylA1 ASN 22 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.99 2xylA1 ASN 22 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 2xylA1 ARG 23 H -0.35 0.50 -0.36 -0.55 8.46 7.71 2xylA1 ARG 23 HA -0.39 0.16 0.76 -0.75 4.34 4.12 2xylA1 ARG 23 HB2 -1.49 0.12 0.08 -0.04 1.90 0.57 2xylA1 ARG 23 HB3 -1.47 -0.07 0.12 -0.04 1.80 0.35 2xylA1 ARG 23 HG2 -0.50 -0.05 -0.01 -0.04 1.67 1.06 2xylA1 ARG 23 HG3 -0.73 -0.03 0.03 -0.04 1.67 0.90 2xylA1 ARG 23 HD2 -0.82 -0.02 0.01 -0.04 3.22 2.35 2xylA1 ARG 23 HD3 -0.45 0.08 -0.18 -0.04 3.22 2.63 2xylA1 LEU 24 H -0.22 0.40 -0.15 -0.55 8.37 7.86 2xylA1 LEU 24 HA -0.01 0.04 0.37 -0.75 4.35 3.99 2xylA1 LEU 24 HB2 -0.07 0.13 0.07 -0.04 1.64 1.72 2xylA1 LEU 24 HB3 -0.02 0.04 0.06 -0.04 1.64 1.67 2xylA1 LEU 24 HG -0.16 -0.09 0.02 -0.04 1.64 1.36 2xylA1 LEU 24 HD13 -0.17 0.02 -0.00 -0.04 0.93 0.74 2xylA1 LEU 24 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.56 2xylA1 SER 25 H -0.11 0.12 -0.63 -0.55 8.46 7.29 2xylA1 SER 25 HA -0.02 0.14 0.50 -0.75 4.49 4.36 2xylA1 SER 25 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 2xylA1 SER 25 HB3 -0.04 0.00 0.01 -0.04 3.93 3.86 2xylA1 GLU 26 H -0.08 0.50 -0.35 -0.55 8.60 8.12 2xylA1 GLU 26 HA -0.01 0.10 0.74 -0.75 4.29 4.37 2xylA1 GLU 26 HB2 -0.02 0.04 0.12 -0.04 2.09 2.18 2xylA1 GLU 26 HB3 0.02 0.02 0.25 -0.04 1.99 2.24 2xylA1 GLU 26 HG2 0.02 -0.22 -0.05 -0.04 2.34 2.06 2xylA1 GLU 26 HG3 0.06 0.08 0.07 -0.04 2.34 2.50 2xylA1 ALA 27 H -0.02 0.24 0.12 -0.55 8.40 8.20 2xylA1 ALA 27 HA -0.02 0.14 0.29 -0.75 4.34 3.99 2xylA1 ALA 27 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2xylA1 GLN 28 H -0.15 0.10 -0.11 -0.55 8.47 7.76 2xylA1 GLN 28 HA -0.22 0.13 0.46 -0.75 4.36 3.99 2xylA1 GLN 28 HB2 -0.27 0.03 0.08 -0.04 2.15 1.94 2xylA1 GLN 28 HB3 -0.87 -0.03 0.01 -0.04 2.02 1.08 2xylA1 GLN 28 HG2 -0.36 0.06 -0.01 -0.04 2.40 2.05 2xylA1 GLN 28 HG3 -0.75 -0.04 -0.08 -0.04 2.39 1.48 2xylA1 GLN 28 HE21 -0.06 0.03 0.01 -0.04 6.97 6.91 2xylA1 GLN 28 HE22 -0.08 0.00 0.01 -0.04 7.69 7.59 2xylA1 TYR 29 H -0.12 0.13 -0.23 -0.55 8.29 7.51 2xylA1 TYR 29 HA -0.17 -0.02 0.39 -0.75 4.56 4.01 2xylA1 TYR 29 HB2 0.10 -0.09 0.11 -0.04 3.06 3.13 2xylA1 TYR 29 HB3 -0.05 0.33 0.18 -0.04 2.98 3.40 2xylA1 TYR 29 HD2 0.15 0.04 -0.23 -0.04 7.15 7.06 2xylA1 TYR 29 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.77 2xylA1 LYS 30 H 0.09 0.57 -0.07 -0.55 8.42 8.46 2xylA1 LYS 30 HA 0.08 -0.02 0.33 -0.75 4.32 3.96 2xylA1 LYS 30 HB2 0.06 0.11 0.08 -0.04 1.87 2.09 2xylA1 LYS 30 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 2xylA1 LYS 30 HG2 0.09 -0.03 -0.14 -0.04 1.46 1.34 2xylA1 LYS 30 HG3 0.12 -0.05 0.03 -0.04 1.46 1.52 2xylA1 LYS 30 HD2 0.04 0.14 -0.00 -0.04 1.69 1.83 2xylA1 LYS 30 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 2xylA1 LYS 30 HE2 0.12 -0.02 -0.02 -0.04 2.99 3.02 2xylA1 LYS 30 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2xylA1 ALA 31 H -0.08 0.45 -0.24 -0.55 8.40 7.98 2xylA1 ALA 31 HA -0.04 0.05 0.39 -0.75 4.34 4.00 2xylA1 ALA 31 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2xylA1 ILE 32 H -0.24 0.44 -0.16 -0.55 8.25 7.74 2xylA1 ILE 32 HA -0.21 0.04 0.48 -0.75 4.18 3.73 2xylA1 ILE 32 HB -0.54 0.07 0.15 -0.04 1.89 1.53 2xylA1 ILE 32 HG12 -0.36 -0.02 0.03 -0.04 1.49 1.10 2xylA1 ILE 32 HG13 -0.32 0.15 0.11 -0.04 1.21 1.11 2xylA1 ILE 32 HG23 -1.07 -0.03 -0.11 -0.04 0.93 -0.32 2xylA1 ILE 32 HD13 -0.70 -0.02 -0.04 -0.04 0.88 0.08 2xylA1 ALA 33 H -0.33 0.55 -0.05 -0.55 8.40 8.02 2xylA1 ALA 33 HA -0.52 -0.05 0.32 -0.75 4.34 3.34 2xylA1 ALA 33 HB3 -0.28 -0.00 0.04 -0.04 1.41 1.13 2xylA1 ASP 34 H 0.01 0.58 -0.21 -0.55 8.40 8.22 2xylA1 ASP 34 HA 0.12 0.06 0.37 -0.75 4.63 4.44 2xylA1 ASP 34 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 2xylA1 ASP 34 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 2xylA1 SER 35 H -0.02 0.30 -0.12 -0.55 8.46 8.07 2xylA1 SER 35 HA 0.01 0.30 1.05 -0.75 4.49 5.10 2xylA1 SER 35 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 2xylA1 SER 35 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 2xylA1 GLU 36 H -0.07 0.63 0.08 -0.55 8.60 8.69 2xylA1 GLU 36 HA -0.05 -0.04 0.98 -0.75 4.29 4.44 2xylA1 GLU 36 HB2 -0.59 0.12 0.05 -0.04 2.09 1.63 2xylA1 GLU 36 HB3 -0.15 -0.11 0.14 -0.04 1.99 1.82 2xylA1 GLU 36 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 2xylA1 GLU 36 HG3 0.17 -0.07 0.04 -0.04 2.34 2.44 2xylA1 PHE 37 H 0.12 0.36 -0.05 -0.55 8.34 8.21 2xylA1 PHE 37 HA 0.24 0.20 1.01 -0.75 4.62 5.31 2xylA1 PHE 37 HB2 0.12 0.10 0.06 -0.04 3.15 3.39 2xylA1 PHE 37 HB3 0.14 0.04 0.29 -0.04 3.06 3.49 2xylA1 PHE 37 HD2 -0.54 0.14 -0.20 -0.04 7.28 6.64 2xylA1 PHE 37 HE2 -0.53 -0.04 -0.17 -0.04 7.38 6.60 2xylA1 PHE 37 HZ 0.07 -0.08 -0.05 -0.04 7.32 7.22 2xylA1 ASN 38 H 0.27 0.43 0.36 -0.55 8.53 9.04 2xylA1 ASN 38 HA 0.11 0.30 0.91 -0.75 4.76 5.33 2xylA1 ASN 38 HB2 0.05 0.06 0.20 -0.04 2.88 3.15 2xylA1 ASN 38 HB3 0.06 0.02 -0.01 -0.04 2.79 2.82 2xylA1 ASN 38 HD21 0.01 0.39 0.14 -0.04 7.03 7.52 2xylA1 ASN 38 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 2xylA1 LEU 39 H 0.21 0.26 0.21 -0.55 8.37 8.50 2xylA1 LEU 39 HA 0.05 0.23 0.77 -0.75 4.35 4.65 2xylA1 LEU 39 HB2 0.06 0.09 -0.18 -0.04 1.64 1.56 2xylA1 LEU 39 HB3 0.06 -0.13 -0.25 -0.04 1.64 1.28 2xylA1 LEU 39 HG 0.02 0.12 -0.13 -0.04 1.64 1.61 2xylA1 LEU 39 HD13 0.06 -0.00 -0.22 -0.04 0.93 0.72 2xylA1 LEU 39 HD23 -0.08 -0.04 -0.42 -0.04 0.89 0.31 2xylA1 VAL 40 H -0.03 0.72 0.27 -0.55 8.24 8.65 2xylA1 VAL 40 HA -0.41 0.10 0.91 -0.75 4.13 3.97 2xylA1 VAL 40 HB 0.03 0.08 -0.22 -0.04 2.12 1.97 2xylA1 VAL 40 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 2xylA1 VAL 40 HG23 -0.54 -0.02 -0.04 -0.04 0.95 0.31 2xylA1 VAL 41 H -0.49 0.47 0.34 -0.55 8.24 8.01 2xylA1 VAL 41 HA -0.11 0.29 0.80 -0.75 4.13 4.35 2xylA1 VAL 41 HB 0.01 0.02 -0.19 -0.04 2.12 1.92 2xylA1 VAL 41 HG13 -0.20 0.00 -0.25 -0.04 0.97 0.48 2xylA1 VAL 41 HG23 0.14 0.09 -0.17 -0.04 0.95 0.97 2xylA1 ALA 42 H -0.08 0.25 0.16 -0.55 8.40 8.18 2xylA1 ALA 42 HA -0.16 0.15 0.78 -0.75 4.34 4.35 2xylA1 ALA 42 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.43 2xylA1 GLU 43 H -0.23 0.60 0.29 -0.55 8.60 8.72 2xylA1 GLU 43 HA -0.44 0.10 0.36 -0.75 4.29 3.56 2xylA1 GLU 43 HB2 -0.51 -0.02 -0.21 -0.04 2.09 1.31 2xylA1 GLU 43 HB3 -0.17 -0.05 -0.01 -0.04 1.99 1.72 2xylA1 GLU 43 HG2 0.02 0.02 -0.19 -0.04 2.34 2.15 2xylA1 GLU 43 HG3 -0.60 -0.00 -0.05 -0.04 2.34 1.65 2xylA1 ASN 44 H 0.02 -0.17 -0.00 -0.55 8.53 7.83 2xylA1 ASN 44 HA 0.22 0.26 0.72 -0.75 4.76 5.21 2xylA1 ASN 44 HB2 0.07 -0.05 -0.04 -0.04 2.88 2.82 2xylA1 ASN 44 HB3 0.13 0.02 -0.01 -0.04 2.79 2.89 2xylA1 ASN 44 HD21 0.12 0.05 -0.16 -0.04 7.03 7.00 2xylA1 ASN 44 HD22 0.05 -0.08 -0.18 -0.04 7.74 7.49 2xylA1 ALA 45 H 0.05 -0.09 0.10 -0.55 8.40 7.91 2xylA1 ALA 45 HA 0.10 0.11 0.30 -0.75 4.34 4.09 2xylA1 ALA 45 HB3 0.05 -0.02 -0.09 -0.04 1.41 1.32 2xylA1 MET 46 H 0.14 0.03 -0.37 -0.55 8.47 7.72 2xylA1 MET 46 HA 0.24 0.25 0.99 -0.75 4.52 5.25 2xylA1 MET 46 HB2 0.12 -0.06 0.08 -0.04 2.15 2.26 2xylA1 MET 46 HB3 0.27 0.10 0.12 -0.04 2.03 2.48 2xylA1 MET 46 HG2 -0.05 0.07 -0.06 -0.04 2.63 2.54 2xylA1 MET 46 HG3 -0.05 -0.17 -0.13 -0.04 2.56 2.17 2xylA1 MET 46 HE3 -0.55 0.00 -0.05 -0.04 2.10 1.46 2xylA1 LYS 47 H 0.22 0.25 -0.16 -0.55 8.42 8.18 2xylA1 LYS 47 HA 0.27 0.39 0.53 -0.75 4.32 4.75 2xylA1 LYS 47 HB2 0.25 0.00 0.11 -0.04 1.87 2.20 2xylA1 LYS 47 HB3 0.34 -0.04 0.16 -0.04 1.79 2.20 2xylA1 LYS 47 HG2 0.21 0.07 -0.04 -0.04 1.46 1.66 2xylA1 LYS 47 HG3 0.25 -0.09 -0.06 -0.04 1.46 1.52 2xylA1 LYS 47 HD2 0.31 -0.05 0.09 -0.04 1.69 2.00 2xylA1 LYS 47 HD3 0.55 -0.03 -0.00 -0.04 1.68 2.16 2xylA1 LYS 47 HE2 0.22 -0.07 -0.06 -0.04 2.99 3.04 2xylA1 LYS 47 HE3 0.43 0.12 -0.01 -0.04 2.99 3.50 2xylA1 TRP 48 H 0.44 0.21 0.18 -0.55 7.97 8.26 2xylA1 TRP 48 HA 0.25 0.10 0.46 -0.75 4.62 4.68 2xylA1 TRP 48 HB2 -0.06 0.10 0.19 -0.04 3.23 3.41 2xylA1 TRP 48 HB3 -0.05 0.12 0.24 -0.04 3.23 3.49 2xylA1 TRP 48 HD1 -0.06 0.03 -0.24 -0.04 7.22 6.90 2xylA1 TRP 48 HE1 -0.19 -0.02 -0.03 -0.04 10.20 9.92 2xylA1 TRP 48 HE3 -0.14 0.15 0.17 -0.04 7.59 7.73 2xylA1 TRP 48 HZ2 -0.21 -0.05 -0.11 -0.04 7.44 7.04 2xylA1 TRP 48 HZ3 0.06 -0.05 0.06 -0.04 7.13 7.16 2xylA1 TRP 48 HH2 -0.10 -0.07 -0.09 -0.04 7.19 6.89 2xylA1 ASP 49 H 0.26 0.30 0.02 -0.55 8.40 8.44 2xylA1 ASP 49 HA 0.23 0.09 0.27 -0.75 4.63 4.46 2xylA1 ASP 49 HB2 0.07 -0.03 -0.02 -0.04 2.71 2.69 2xylA1 ASP 49 HB3 0.04 0.05 -0.16 -0.04 2.70 2.58 2xylA1 ALA 50 H 0.22 0.13 -0.59 -0.55 8.40 7.60 2xylA1 ALA 50 HA 0.11 0.09 0.67 -0.75 4.34 4.46 2xylA1 ALA 50 HB3 0.14 -0.01 -0.03 -0.04 1.41 1.47 2xylA1 THR 51 H 0.21 0.43 -0.05 -0.55 8.28 8.33 2xylA1 THR 51 HA -0.03 0.23 0.74 -0.75 4.39 4.58 2xylA1 THR 51 HB 0.07 -0.10 -0.01 -0.04 4.32 4.24 2xylA1 THR 51 HG23 0.33 -0.00 -0.04 -0.04 1.22 1.47 2xylA1 GLU 52 H 0.19 0.58 -0.07 -0.55 8.60 8.76 2xylA1 GLU 52 HA -0.31 0.33 0.78 -0.75 4.29 4.34 2xylA1 GLU 52 HB2 -0.36 -0.02 -0.16 -0.04 2.09 1.51 2xylA1 GLU 52 HB3 0.15 -0.02 0.12 -0.04 1.99 2.21 2xylA1 GLU 52 HG2 -0.03 -0.00 -0.23 -0.04 2.34 2.04 2xylA1 GLU 52 HG3 -1.06 0.05 -0.18 -0.04 2.34 1.10 2xylA1 PRO 53 HA 0.24 0.02 0.43 -0.51 4.44 4.62 2xylA1 PRO 53 HB2 0.05 -0.06 -0.01 -0.04 2.28 2.22 2xylA1 PRO 53 HB3 0.07 0.10 0.11 -0.04 2.02 2.26 2xylA1 PRO 53 HG2 -0.05 0.00 0.03 -0.04 2.03 1.97 2xylA1 PRO 53 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.95 2xylA1 PRO 53 HD2 -0.11 0.39 0.04 -0.04 3.68 3.96 2xylA1 PRO 53 HD3 0.01 0.17 -0.32 -0.04 3.65 3.47 2xylA1 SER 54 H -0.10 0.42 -0.18 -0.55 8.46 8.05 2xylA1 SER 54 HA -0.40 0.06 0.73 -0.75 4.49 4.12 2xylA1 SER 54 HB2 -0.21 0.02 -0.01 -0.04 3.95 3.71 2xylA1 SER 54 HB3 -0.28 0.01 0.02 -0.04 3.93 3.65 2xylA1 GLN 55 H -1.43 0.08 0.07 -0.55 8.47 6.64 2xylA1 GLN 55 HA -1.58 0.04 0.34 -0.75 4.36 2.41 2xylA1 GLN 55 HB2 -1.54 -0.02 0.08 -0.04 2.15 0.63 2xylA1 GLN 55 HB3 -0.62 0.01 0.09 -0.04 2.02 1.47 2xylA1 GLN 55 HG2 -0.31 0.04 -0.16 -0.04 2.40 1.93 2xylA1 GLN 55 HG3 -0.52 -0.01 0.03 -0.04 2.39 1.84 2xylA1 GLN 55 HE21 0.14 -0.01 -0.04 -0.04 6.97 7.02 2xylA1 GLN 55 HE22 0.09 0.01 -0.03 -0.04 7.69 7.72 2xylA1 ASN 56 H -0.46 0.13 0.14 -0.55 8.53 7.80 2xylA1 ASN 56 HA -0.09 0.01 0.32 -0.75 4.76 4.26 2xylA1 ASN 56 HB2 -0.16 0.22 -0.07 -0.04 2.88 2.83 2xylA1 ASN 56 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 2xylA1 ASN 56 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 2xylA1 ASN 56 HD22 -0.11 0.06 -0.17 -0.04 7.74 7.47 2xylA1 SER 57 H -0.43 0.49 -0.77 -0.55 8.46 7.21 2xylA1 SER 57 HA -0.11 0.12 0.83 -0.75 4.49 4.57 2xylA1 SER 57 HB2 -0.22 -0.08 0.06 -0.04 3.95 3.67 2xylA1 SER 57 HB3 -0.13 -0.01 -0.02 -0.04 3.93 3.73 2xylA1 PHE 58 H 0.09 0.19 0.09 -0.55 8.34 8.16 2xylA1 PHE 58 HA -0.28 0.43 0.98 -0.75 4.62 4.99 2xylA1 PHE 58 HB2 -0.27 -0.05 0.10 -0.04 3.15 2.89 2xylA1 PHE 58 HB3 -1.17 -0.01 0.02 -0.04 3.06 1.86 2xylA1 PHE 58 HD2 -0.26 0.10 -0.12 -0.04 7.28 6.96 2xylA1 PHE 58 HE2 -0.23 0.00 -0.04 -0.04 7.38 7.07 2xylA1 PHE 58 HZ -0.08 -0.02 -0.12 -0.04 7.32 7.05 2xylA1 SER 59 H -0.30 0.74 0.25 -0.55 8.46 8.60 2xylA1 SER 59 HA -0.11 0.08 0.91 -0.75 4.49 4.62 2xylA1 SER 59 HB2 -0.06 0.02 -0.02 -0.04 3.95 3.85 2xylA1 SER 59 HB3 -0.06 0.25 0.24 -0.04 3.93 4.33 2xylA1 PHE 60 H -0.06 0.24 0.04 -0.55 8.34 8.01 2xylA1 PHE 60 HA 0.10 0.21 0.74 -0.75 4.62 4.93 2xylA1 PHE 60 HB2 -0.25 0.05 0.06 -0.04 3.15 2.97 2xylA1 PHE 60 HB3 -0.09 -0.03 0.14 -0.04 3.06 3.04 2xylA1 PHE 60 HD2 -0.20 -0.01 -0.02 -0.04 7.28 7.00 2xylA1 PHE 60 HE2 -0.21 0.02 -0.04 -0.04 7.38 7.11 2xylA1 PHE 60 HZ -0.56 0.00 -0.22 -0.04 7.32 6.50 2xylA1 GLY 61 H 0.09 0.14 -0.29 -0.55 8.43 7.83 2xylA1 GLY 61 HA2 0.12 0.10 0.30 -0.51 4.01 4.02 2xylA1 GLY 61 HA3 0.08 0.07 0.31 -0.51 4.01 3.96 2xylA1 ALA 62 H 0.10 0.22 -0.01 -0.55 8.40 8.16 2xylA1 ALA 62 HA 0.07 0.05 0.45 -0.75 4.34 4.16 2xylA1 ALA 62 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 2xylA1 GLY 63 H 0.23 0.18 -0.33 -0.55 8.43 7.97 2xylA1 GLY 63 HA2 0.14 -0.09 0.25 -0.51 4.01 3.80 2xylA1 GLY 63 HA3 0.45 0.17 0.22 -0.51 4.01 4.34 2xylA1 ASP 64 H 0.33 0.83 -0.06 -0.55 8.40 8.95 2xylA1 ASP 64 HA 0.37 0.04 0.41 -0.75 4.63 4.69 2xylA1 ASP 64 HB2 0.18 0.12 0.12 -0.04 2.71 3.09 2xylA1 ASP 64 HB3 0.14 -0.04 -0.02 -0.04 2.70 2.74 2xylA1 ARG 65 H 0.13 0.41 -0.25 -0.55 8.46 8.20 2xylA1 ARG 65 HA 0.08 0.05 0.42 -0.75 4.34 4.14 2xylA1 ARG 65 HB2 0.06 0.06 0.12 -0.04 1.90 2.10 2xylA1 ARG 65 HB3 0.05 0.09 0.16 -0.04 1.80 2.06 2xylA1 ARG 65 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.56 2xylA1 ARG 65 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.52 2xylA1 ARG 65 HD2 0.06 0.01 0.08 -0.04 3.22 3.33 2xylA1 ARG 65 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 2xylA1 VAL 66 H 0.07 0.42 -0.24 -0.55 8.24 7.94 2xylA1 VAL 66 HA 0.04 0.00 0.40 -0.75 4.13 3.81 2xylA1 VAL 66 HB -0.03 0.21 0.11 -0.04 2.12 2.36 2xylA1 VAL 66 HG13 -0.09 -0.03 -0.22 -0.04 0.97 0.59 2xylA1 VAL 66 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 2xylA1 ALA 67 H 0.08 0.44 -0.11 -0.55 8.40 8.26 2xylA1 ALA 67 HA -0.00 0.02 0.34 -0.75 4.34 3.94 2xylA1 ALA 67 HB3 0.12 0.03 0.06 -0.04 1.41 1.59 2xylA1 SER 68 H 0.09 0.64 -0.18 -0.55 8.46 8.46 2xylA1 SER 68 HA 0.04 0.05 0.42 -0.75 4.49 4.24 2xylA1 SER 68 HB2 0.09 0.06 0.13 -0.04 3.95 4.19 2xylA1 SER 68 HB3 0.06 -0.04 -0.01 -0.04 3.93 3.89 2xylA1 TYR 69 H 0.17 0.43 -0.23 -0.55 8.29 8.11 2xylA1 TYR 69 HA 0.02 0.01 0.33 -0.75 4.56 4.17 2xylA1 TYR 69 HB2 0.03 -0.01 0.10 -0.04 3.06 3.14 2xylA1 TYR 69 HB3 0.00 0.12 0.14 -0.04 2.98 3.20 2xylA1 TYR 69 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 2xylA1 TYR 69 HE2 0.16 0.01 -0.13 -0.04 6.85 6.86 2xylA1 ALA 70 H 0.07 0.44 -0.24 -0.55 8.40 8.13 2xylA1 ALA 70 HA -0.13 -0.03 0.31 -0.75 4.34 3.74 2xylA1 ALA 70 HB3 -0.02 0.08 -0.06 -0.04 1.41 1.37 2xylA1 ALA 71 H -0.03 0.47 -0.14 -0.55 8.40 8.16 2xylA1 ALA 71 HA -0.04 0.07 0.43 -0.75 4.34 4.05 2xylA1 ALA 71 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2xylA1 ASP 72 H -0.07 0.59 -0.13 -0.55 8.40 8.25 2xylA1 ASP 72 HA -0.04 0.05 0.49 -0.75 4.63 4.37 2xylA1 ASP 72 HB2 -0.06 0.04 0.06 -0.04 2.71 2.71 2xylA1 ASP 72 HB3 -0.03 -0.08 0.04 -0.04 2.70 2.59 2xylA1 THR 73 H -0.22 0.36 -0.27 -0.55 8.28 7.60 2xylA1 THR 73 HA -0.11 0.15 0.91 -0.75 4.39 4.58 2xylA1 THR 73 HB -0.18 0.02 0.12 -0.04 4.32 4.24 2xylA1 THR 73 HG23 -0.33 -0.04 -0.07 -0.04 1.22 0.73 2xylA1 GLY 74 H -0.09 0.24 -0.21 -0.55 8.43 7.82 2xylA1 GLY 74 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 2xylA1 GLY 74 HA3 -0.03 0.01 0.47 -0.51 4.01 3.95 2xylA1 LYS 75 H -0.07 0.41 0.05 -0.55 8.42 8.25 2xylA1 LYS 75 HA 0.01 0.27 0.80 -0.75 4.32 4.65 2xylA1 LYS 75 HB2 -0.00 -0.12 -0.14 -0.04 1.87 1.57 2xylA1 LYS 75 HB3 0.06 -0.14 -0.44 -0.04 1.79 1.24 2xylA1 LYS 75 HG2 0.06 0.14 -0.24 -0.04 1.46 1.38 2xylA1 LYS 75 HG3 -0.06 0.00 -0.31 -0.04 1.46 1.05 2xylA1 LYS 75 HD2 0.20 -0.14 -0.26 -0.04 1.69 1.45 2xylA1 LYS 75 HD3 0.29 -0.09 -0.37 -0.04 1.68 1.47 2xylA1 LYS 75 HE2 -0.06 -0.07 -0.13 -0.04 2.99 2.69 2xylA1 LYS 75 HE3 0.42 -0.07 -0.17 -0.04 2.99 3.13 2xylA1 GLU 76 H 0.03 0.52 0.33 -0.55 8.60 8.93 2xylA1 GLU 76 HA -0.01 0.13 0.51 -0.75 4.29 4.16 2xylA1 GLU 76 HB2 0.02 0.11 0.13 -0.04 2.09 2.30 2xylA1 GLU 76 HB3 0.03 -0.10 0.15 -0.04 1.99 2.02 2xylA1 GLU 76 HG2 0.02 -0.05 -0.23 -0.04 2.34 2.04 2xylA1 GLU 76 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2xylA1 LEU 77 H -0.05 0.25 0.22 -0.55 8.37 8.24 2xylA1 LEU 77 HA -0.07 0.21 0.97 -0.75 4.35 4.71 2xylA1 LEU 77 HB2 -0.08 0.15 0.03 -0.04 1.64 1.70 2xylA1 LEU 77 HB3 -0.16 -0.06 0.04 -0.04 1.64 1.42 2xylA1 LEU 77 HG -0.09 0.02 -0.11 -0.04 1.64 1.42 2xylA1 LEU 77 HD13 -0.17 -0.01 -0.19 -0.04 0.93 0.51 2xylA1 LEU 77 HD23 -0.22 -0.02 -0.20 -0.04 0.89 0.41 2xylA1 TYR 78 H -0.03 0.77 0.32 -0.55 8.29 8.80 2xylA1 TYR 78 HA -0.21 0.09 0.91 -0.75 4.56 4.59 2xylA1 TYR 78 HB2 -0.09 0.01 -0.14 -0.04 3.06 2.80 2xylA1 TYR 78 HB3 -0.11 -0.07 -0.02 -0.04 2.98 2.73 2xylA1 TYR 78 HD2 -0.03 -0.03 -0.32 -0.04 7.15 6.72 2xylA1 TYR 78 HE2 0.04 -0.04 -0.25 -0.04 6.85 6.56 2xylA1 GLY 79 H -0.91 0.78 0.28 -0.55 8.43 8.03 2xylA1 GLY 79 HA2 -0.78 0.02 0.60 -0.51 4.01 3.34 2xylA1 GLY 79 HA3 -2.05 0.09 0.30 -0.51 4.01 1.84 2xylA1 HIS 80 H 0.01 0.13 0.11 -0.55 8.41 8.12 2xylA1 HIS 80 HA 0.14 0.07 1.02 -0.75 4.63 5.11 2xylA1 HIS 80 HB2 0.18 -0.01 -0.10 -0.04 3.26 3.30 2xylA1 HIS 80 HB3 0.13 -0.00 0.07 -0.04 3.20 3.36 2xylA1 HIS 80 HD2 0.18 0.09 -0.14 -0.04 6.97 7.06 2xylA1 HIS 80 HE1 -0.39 -0.10 -0.14 -0.04 7.75 7.07 2xylA1 THR 81 H 0.12 0.02 0.11 -0.55 8.28 7.98 2xylA1 THR 81 HA 0.05 0.61 0.48 -0.75 4.39 4.78 2xylA1 THR 81 HB -0.52 -0.12 -0.10 -0.04 4.32 3.54 2xylA1 THR 81 HG23 -0.39 -0.01 -0.26 -0.04 1.22 0.52 2xylA1 LEU 82 H -0.06 0.41 0.23 -0.55 8.37 8.40 2xylA1 LEU 82 HA -0.02 0.16 0.61 -0.75 4.35 4.35 2xylA1 LEU 82 HB2 -0.25 0.08 0.21 -0.04 1.64 1.64 2xylA1 LEU 82 HB3 -0.23 -0.03 0.01 -0.04 1.64 1.35 2xylA1 LEU 82 HG -0.92 -0.08 -0.20 -0.04 1.64 0.40 2xylA1 LEU 82 HD13 -0.86 -0.00 -0.04 -0.04 0.93 -0.01 2xylA1 LEU 82 HD23 -1.00 0.03 -0.12 -0.04 0.89 -0.25 2xylA1 VAL 83 H -0.02 0.50 0.25 -0.55 8.24 8.42 2xylA1 VAL 83 HA 0.14 0.16 0.92 -0.75 4.13 4.60 2xylA1 VAL 83 HB -0.09 0.05 0.22 -0.04 2.12 2.26 2xylA1 VAL 83 HG13 -0.81 -0.03 -0.16 -0.04 0.97 -0.07 2xylA1 VAL 83 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2xylA1 TRP 84 H 0.18 0.35 0.09 -0.55 7.97 8.03 2xylA1 TRP 84 HA 0.04 0.12 0.69 -0.75 4.62 4.72 2xylA1 TRP 84 HB2 0.00 0.04 -0.38 -0.04 3.23 2.85 2xylA1 TRP 84 HB3 0.02 0.14 -0.08 -0.04 3.23 3.27 2xylA1 TRP 84 HD1 0.20 0.25 0.15 -0.04 7.22 7.78 2xylA1 TRP 84 HE1 0.15 -0.00 -0.07 -0.04 10.20 10.24 2xylA1 TRP 84 HE3 -0.00 0.07 -0.12 -0.04 7.59 7.49 2xylA1 TRP 84 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.32 2xylA1 TRP 84 HZ3 0.04 0.02 -0.11 -0.04 7.13 7.04 2xylA1 TRP 84 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.07 2xylA1 HIS 85 H 0.42 0.23 0.15 -0.55 8.41 8.67 2xylA1 HIS 85 HA 0.07 0.01 0.47 -0.75 4.63 4.43 2xylA1 HIS 85 HB2 -0.08 -0.02 0.22 -0.04 3.26 3.34 2xylA1 HIS 85 HB3 0.09 -0.05 0.16 -0.04 3.20 3.35 2xylA1 HIS 85 HD2 -0.13 0.11 -0.10 -0.04 6.97 6.80 2xylA1 HIS 85 HE1 0.38 -0.01 0.03 -0.04 7.75 8.10 2xylA1 SER 86 H -2.05 0.01 -0.19 -0.55 8.46 5.69 2xylA1 SER 86 HA -0.75 0.15 0.72 -0.75 4.49 3.86 2xylA1 SER 86 HB2 -1.41 -0.00 0.03 -0.04 3.95 2.52 2xylA1 SER 86 HB3 -3.21 0.00 -0.03 -0.04 3.93 0.65 2xylA1 GLN 87 H -0.43 0.14 0.12 -0.55 8.47 7.76 2xylA1 GLN 87 HA -0.17 0.04 0.29 -0.75 4.36 3.77 2xylA1 GLN 87 HB2 -0.04 0.11 -0.18 -0.04 2.15 2.01 2xylA1 GLN 87 HB3 0.07 -0.09 0.20 -0.04 2.02 2.16 2xylA1 GLN 87 HG2 -0.02 0.03 0.03 -0.04 2.40 2.41 2xylA1 GLN 87 HG3 -0.13 -0.04 -0.05 -0.04 2.39 2.12 2xylA1 GLN 87 HE21 0.19 0.00 -0.00 -0.04 6.97 7.12 2xylA1 GLN 87 HE22 0.12 -0.01 -0.02 -0.04 7.69 7.75 2xylA1 LEU 88 H -0.32 0.13 -0.16 -0.55 8.37 7.48 2xylA1 LEU 88 HA -0.50 0.15 0.74 -0.75 4.35 3.99 2xylA1 LEU 88 HB2 -0.41 0.16 -0.16 -0.04 1.64 1.19 2xylA1 LEU 88 HB3 -0.43 -0.03 0.05 -0.04 1.64 1.19 2xylA1 LEU 88 HG -0.87 0.05 -0.15 -0.04 1.64 0.63 2xylA1 LEU 88 HD13 -1.66 0.02 0.01 -0.04 0.93 -0.74 2xylA1 LEU 88 HD23 -0.61 -0.02 -0.05 -0.04 0.89 0.17 2xylA1 PRO 89 HA -0.17 0.05 0.43 -0.51 4.44 4.24 2xylA1 PRO 89 HB2 -1.11 -0.15 0.01 -0.04 2.28 0.99 2xylA1 PRO 89 HB3 0.06 0.16 0.12 -0.04 2.02 2.31 2xylA1 PRO 89 HG2 0.35 0.34 -0.08 -0.04 2.03 2.60 2xylA1 PRO 89 HG3 0.09 0.02 -0.02 -0.04 2.03 2.08 2xylA1 PRO 89 HD2 -1.12 0.08 0.10 -0.04 3.68 2.70 2xylA1 PRO 89 HD3 -0.27 0.16 0.07 -0.04 3.65 3.58 2xylA1 ASP 90 H -0.11 0.19 0.20 -0.55 8.40 8.13 2xylA1 ASP 90 HA -0.20 0.11 0.41 -0.75 4.63 4.19 2xylA1 ASP 90 HB2 -0.01 0.00 0.17 -0.04 2.71 2.82 2xylA1 ASP 90 HB3 -0.03 0.05 0.01 -0.04 2.70 2.68 2xylA1 TRP 91 H 0.09 0.13 -0.17 -0.55 7.97 7.47 2xylA1 TRP 91 HA -0.03 0.09 0.34 -0.75 4.62 4.26 2xylA1 TRP 91 HB2 -0.00 0.02 0.05 -0.04 3.23 3.26 2xylA1 TRP 91 HB3 -0.02 0.03 0.11 -0.04 3.23 3.32 2xylA1 TRP 91 HD1 -0.01 0.12 0.05 -0.04 7.22 7.34 2xylA1 TRP 91 HE1 0.09 0.39 -0.34 -0.04 10.20 10.30 2xylA1 TRP 91 HE3 0.04 0.00 -0.42 -0.04 7.59 7.17 2xylA1 TRP 91 HZ2 0.34 0.19 -0.12 -0.04 7.44 7.81 2xylA1 TRP 91 HZ3 0.11 0.00 -0.07 -0.04 7.13 7.13 2xylA1 TRP 91 HH2 0.30 0.04 -0.04 -0.04 7.19 7.44 2xylA1 ALA 92 H -1.21 0.23 -0.40 -0.55 8.40 6.47 2xylA1 ALA 92 HA -0.46 0.03 0.40 -0.75 4.34 3.56 2xylA1 ALA 92 HB3 -1.36 0.05 0.01 -0.04 1.41 0.06 2xylA1 LYS 93 H -0.41 0.32 -0.11 -0.55 8.42 7.66 2xylA1 LYS 93 HA -0.30 0.00 0.37 -0.75 4.32 3.64 2xylA1 LYS 93 HB2 -0.22 0.06 0.11 -0.04 1.87 1.78 2xylA1 LYS 93 HB3 -0.22 -0.02 0.07 -0.04 1.79 1.58 2xylA1 LYS 93 HG2 -0.34 -0.08 0.03 -0.04 1.46 1.04 2xylA1 LYS 93 HG3 -0.39 0.08 -0.07 -0.04 1.46 1.03 2xylA1 LYS 93 HD2 -0.22 -0.02 -0.03 -0.04 1.69 1.39 2xylA1 LYS 93 HD3 -0.20 -0.02 0.02 -0.04 1.68 1.44 2xylA1 LYS 93 HE2 -0.25 -0.04 0.07 -0.04 2.99 2.73 2xylA1 LYS 93 HE3 -0.30 0.07 0.05 -0.04 2.99 2.77 2xylA1 ASN 94 H -0.08 0.24 -0.62 -0.55 8.53 7.52 2xylA1 ASN 94 HA -0.07 0.08 0.62 -0.75 4.76 4.63 2xylA1 ASN 94 HB2 0.06 0.09 0.05 -0.04 2.88 3.04 2xylA1 ASN 94 HB3 0.01 -0.08 0.06 -0.04 2.79 2.75 2xylA1 ASN 94 HD21 0.00 -0.09 -0.13 -0.04 7.03 6.76 2xylA1 ASN 94 HD22 0.05 -0.05 -0.10 -0.04 7.74 7.60 2xylA1 LEU 95 H 0.05 0.34 -0.20 -0.55 8.37 8.02 2xylA1 LEU 95 HA 0.09 0.03 0.58 -0.75 4.35 4.30 2xylA1 LEU 95 HB2 0.37 0.11 0.04 -0.04 1.64 2.12 2xylA1 LEU 95 HB3 0.23 -0.18 -0.11 -0.04 1.64 1.54 2xylA1 LEU 95 HG 0.30 0.36 0.14 -0.04 1.64 2.40 2xylA1 LEU 95 HD13 0.41 -0.02 -0.09 -0.04 0.93 1.20 2xylA1 LEU 95 HD23 0.19 -0.03 -0.05 -0.04 0.89 0.96 2xylA1 ASN 96 H 0.08 0.12 0.17 -0.55 8.53 8.36 2xylA1 ASN 96 HA -0.11 0.23 0.80 -0.75 4.76 4.92 2xylA1 ASN 96 HB2 -0.03 -0.01 -0.03 -0.04 2.88 2.78 2xylA1 ASN 96 HB3 -0.05 -0.03 0.03 -0.04 2.79 2.70 2xylA1 ASN 96 HD21 -0.13 0.03 -0.15 -0.04 7.03 6.74 2xylA1 ASN 96 HD22 -0.07 0.04 -0.37 -0.04 7.74 7.30 2xylA1 GLY 97 H -0.04 0.26 0.15 -0.55 8.43 8.25 2xylA1 GLY 97 HA2 0.04 0.22 0.38 -0.51 4.01 4.14 2xylA1 GLY 97 HA3 0.04 -0.00 0.43 -0.51 4.01 3.96 2xylA1 SER 98 H 0.06 0.17 0.25 -0.55 8.46 8.39 2xylA1 SER 98 HA 0.09 0.09 0.43 -0.75 4.49 4.34 2xylA1 SER 98 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 2xylA1 SER 98 HB3 0.06 0.05 0.07 -0.04 3.93 4.06 2xylA1 ALA 99 H 0.09 0.23 0.09 -0.55 8.40 8.25 2xylA1 ALA 99 HA 0.10 0.06 0.39 -0.75 4.34 4.13 2xylA1 ALA 99 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 2xylA1 PHE 100 H 0.23 0.27 -0.64 -0.55 8.34 7.65 2xylA1 PHE 100 HA 0.07 0.07 0.32 -0.75 4.62 4.32 2xylA1 PHE 100 HB2 -0.04 0.00 -0.59 -0.04 3.15 2.48 2xylA1 PHE 100 HB3 -0.02 0.10 -0.26 -0.04 3.06 2.85 2xylA1 PHE 100 HD2 -0.11 0.10 -0.17 -0.04 7.28 7.06 2xylA1 PHE 100 HE2 -0.44 -0.05 -0.19 -0.04 7.38 6.66 2xylA1 PHE 100 HZ -1.53 -0.14 -0.24 -0.04 7.32 5.36 2xylA1 GLU 101 H 0.20 0.47 -0.24 -0.55 8.60 8.48 2xylA1 GLU 101 HA 0.10 0.01 0.42 -0.75 4.29 4.07 2xylA1 GLU 101 HB2 0.17 0.04 0.06 -0.04 2.09 2.32 2xylA1 GLU 101 HB3 0.12 0.12 0.15 -0.04 1.99 2.34 2xylA1 GLU 101 HG2 0.09 -0.00 -0.25 -0.04 2.34 2.14 2xylA1 GLU 101 HG3 0.13 -0.05 0.01 -0.04 2.34 2.39 2xylA1 SER 102 H 0.10 0.59 -0.10 -0.55 8.46 8.50 2xylA1 SER 102 HA 0.07 0.04 0.43 -0.75 4.49 4.28 2xylA1 SER 102 HB2 0.09 0.09 0.11 -0.04 3.95 4.20 2xylA1 SER 102 HB3 0.07 -0.02 0.02 -0.04 3.93 3.96 2xylA1 ALA 103 H 0.10 0.44 -0.31 -0.55 8.40 8.08 2xylA1 ALA 103 HA 0.21 0.01 0.42 -0.75 4.34 4.23 2xylA1 ALA 103 HB3 0.31 0.04 0.09 -0.04 1.41 1.81 2xylA1 MET 104 H 0.02 0.49 -0.17 -0.55 8.47 8.27 2xylA1 MET 104 HA 0.48 0.02 0.41 -0.75 4.52 4.68 2xylA1 MET 104 HB2 0.04 0.03 0.10 -0.04 2.15 2.27 2xylA1 MET 104 HB3 0.12 0.11 0.15 -0.04 2.03 2.37 2xylA1 MET 104 HG2 0.19 0.01 -0.21 -0.04 2.63 2.57 2xylA1 MET 104 HG3 0.47 -0.04 -0.00 -0.04 2.56 2.95 2xylA1 MET 104 HE3 0.18 0.03 -0.09 -0.04 2.10 2.18 2xylA1 VAL 105 H 0.09 0.66 -0.10 -0.55 8.24 8.34 2xylA1 VAL 105 HA 0.03 0.01 0.36 -0.75 4.13 3.78 2xylA1 VAL 105 HB 0.06 0.06 0.14 -0.04 2.12 2.34 2xylA1 VAL 105 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2xylA1 VAL 105 HG23 0.07 0.04 0.01 -0.04 0.95 1.02 2xylA1 ASN 106 H 0.08 0.55 -0.25 -0.55 8.53 8.36 2xylA1 ASN 106 HA 0.02 0.03 0.44 -0.75 4.76 4.50 2xylA1 ASN 106 HB2 0.08 0.06 0.12 -0.04 2.88 3.10 2xylA1 ASN 106 HB3 0.14 0.05 0.16 -0.04 2.79 3.10 2xylA1 ASN 106 HD21 0.24 -0.01 -0.03 -0.04 7.03 7.19 2xylA1 ASN 106 HD22 0.21 -0.02 -0.06 -0.04 7.74 7.83 2xylA1 HIS 107 H 0.09 0.65 -0.08 -0.55 8.41 8.52 2xylA1 HIS 107 HA 0.06 -0.02 0.43 -0.75 4.63 4.33 2xylA1 HIS 107 HB2 -0.59 0.01 0.14 -0.04 3.26 2.78 2xylA1 HIS 107 HB3 -0.73 0.09 0.18 -0.04 3.20 2.70 2xylA1 HIS 107 HD2 -0.58 0.07 -0.11 -0.04 6.97 6.30 2xylA1 HIS 107 HE1 -0.38 -0.02 0.03 -0.04 7.75 7.34 2xylA1 VAL 108 H -0.06 0.59 -0.13 -0.55 8.24 8.08 2xylA1 VAL 108 HA -0.27 -0.01 0.37 -0.75 4.13 3.46 2xylA1 VAL 108 HB -0.08 0.12 0.09 -0.04 2.12 2.21 2xylA1 VAL 108 HG13 -0.20 0.02 -0.19 -0.04 0.97 0.55 2xylA1 VAL 108 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2xylA1 THR 109 H -0.10 0.44 -0.24 -0.55 8.28 7.84 2xylA1 THR 109 HA -0.12 0.08 0.42 -0.75 4.39 4.01 2xylA1 THR 109 HB -0.07 0.01 0.18 -0.04 4.32 4.41 2xylA1 THR 109 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 2xylA1 LYS 110 H -0.19 0.69 0.02 -0.55 8.42 8.39 2xylA1 LYS 110 HA -0.24 0.05 0.45 -0.75 4.32 3.82 2xylA1 LYS 110 HB2 -0.65 0.06 0.15 -0.04 1.87 1.39 2xylA1 LYS 110 HB3 -0.94 -0.06 0.00 -0.04 1.79 0.75 2xylA1 LYS 110 HG2 -0.15 0.13 0.12 -0.04 1.46 1.51 2xylA1 LYS 110 HG3 -0.32 -0.07 0.02 -0.04 1.46 1.06 2xylA1 LYS 110 HD2 -0.27 -0.02 0.03 -0.04 1.69 1.39 2xylA1 LYS 110 HD3 -0.18 0.01 -0.01 -0.04 1.68 1.46 2xylA1 LYS 110 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.90 2xylA1 LYS 110 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 2xylA1 VAL 111 H -0.31 0.60 -0.09 -0.55 8.24 7.88 2xylA1 VAL 111 HA 0.05 0.00 0.43 -0.75 4.13 3.86 2xylA1 VAL 111 HB -0.35 0.08 0.07 -0.04 2.12 1.88 2xylA1 VAL 111 HG13 0.31 -0.01 -0.11 -0.04 0.97 1.12 2xylA1 VAL 111 HG23 -0.30 0.02 0.02 -0.04 0.95 0.64 2xylA1 ALA 112 H -0.25 0.49 -0.20 -0.55 8.40 7.90 2xylA1 ALA 112 HA 0.08 -0.04 0.34 -0.75 4.34 3.97 2xylA1 ALA 112 HB3 -0.26 0.01 0.06 -0.04 1.41 1.18 2xylA1 ASP 113 H -0.11 0.49 -0.22 -0.55 8.40 8.01 2xylA1 ASP 113 HA -0.05 0.13 0.42 -0.75 4.63 4.38 2xylA1 ASP 113 HB2 -0.09 0.06 0.17 -0.04 2.71 2.81 2xylA1 ASP 113 HB3 -0.13 0.02 0.19 -0.04 2.70 2.74 2xylA1 HIS 114 H -0.17 0.46 -0.19 -0.55 8.41 7.97 2xylA1 HIS 114 HA -0.41 0.03 0.44 -0.75 4.63 3.93 2xylA1 HIS 114 HB2 -0.88 0.04 0.13 -0.04 3.26 2.51 2xylA1 HIS 114 HB3 -1.09 0.07 0.13 -0.04 3.20 2.27 2xylA1 HIS 114 HD2 -2.91 -0.01 -0.16 -0.04 6.97 3.84 2xylA1 HIS 114 HE1 -0.25 -0.04 -0.00 -0.04 7.75 7.42 2xylA1 PHE 115 H 0.05 0.40 -0.25 -0.55 8.34 7.99 2xylA1 PHE 115 HA -0.18 0.16 0.76 -0.75 4.62 4.61 2xylA1 PHE 115 HB2 0.28 0.12 0.04 -0.04 3.15 3.55 2xylA1 PHE 115 HB3 -0.02 -0.19 0.14 -0.04 3.06 2.95 2xylA1 PHE 115 HD2 0.15 0.15 -0.01 -0.04 7.28 7.52 2xylA1 PHE 115 HE2 0.25 -0.01 -0.17 -0.04 7.38 7.41 2xylA1 PHE 115 HZ 0.31 -0.15 -0.11 -0.04 7.32 7.34 2xylA1 GLU 116 H -0.03 0.33 -0.54 -0.55 8.60 7.81 2xylA1 GLU 116 HA 0.09 -0.05 0.44 -0.75 4.29 4.01 2xylA1 GLU 116 HB2 0.01 0.15 0.20 -0.04 2.09 2.41 2xylA1 GLU 116 HB3 -0.04 0.06 0.16 -0.04 1.99 2.13 2xylA1 GLU 116 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.11 2xylA1 GLU 116 HG3 0.03 -0.13 0.09 -0.04 2.34 2.28 2xylA1 GLY 117 H 0.02 0.15 0.16 -0.55 8.43 8.22 2xylA1 GLY 117 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2xylA1 GLY 117 HA3 -0.02 0.14 0.59 -0.51 4.01 4.20 2xylA1 LYS 118 H 0.02 0.51 -0.39 -0.55 8.42 7.99 2xylA1 LYS 118 HA -0.02 0.15 0.80 -0.75 4.32 4.49 2xylA1 LYS 118 HB2 0.10 0.10 0.12 -0.04 1.87 2.15 2xylA1 LYS 118 HB3 0.02 -0.12 -0.04 -0.04 1.79 1.61 2xylA1 LYS 118 HG2 0.05 -0.10 -0.05 -0.04 1.46 1.32 2xylA1 LYS 118 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.34 2xylA1 LYS 118 HD2 -0.03 0.03 -0.39 -0.04 1.69 1.26 2xylA1 LYS 118 HD3 -0.05 0.01 -0.12 -0.04 1.68 1.47 2xylA1 LYS 118 HE2 -0.06 -0.04 -0.10 -0.04 2.99 2.76 2xylA1 LYS 118 HE3 -0.12 0.08 -0.04 -0.04 2.99 2.87 2xylA1 VAL 119 H -0.05 0.36 0.14 -0.55 8.24 8.14 2xylA1 VAL 119 HA -0.25 0.09 0.61 -0.75 4.13 3.83 2xylA1 VAL 119 HB -0.83 -0.03 -0.03 -0.04 2.12 1.18 2xylA1 VAL 119 HG13 -0.62 -0.01 -0.09 -0.04 0.97 0.20 2xylA1 VAL 119 HG23 -0.42 0.04 -0.12 -0.04 0.95 0.40 2xylA1 ALA 120 H -0.18 0.55 0.37 -0.55 8.40 8.60 2xylA1 ALA 120 HA -0.06 0.17 0.68 -0.75 4.34 4.38 2xylA1 ALA 120 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2xylA1 SER 121 H -0.31 0.17 0.23 -0.55 8.46 8.00 2xylA1 SER 121 HA -0.08 0.26 0.91 -0.75 4.49 4.83 2xylA1 SER 121 HB2 -0.27 -0.10 -0.04 -0.04 3.95 3.49 2xylA1 SER 121 HB3 -0.10 0.02 -0.05 -0.04 3.93 3.76 2xylA1 TRP 122 H 0.03 0.80 0.30 -0.55 7.97 8.56 2xylA1 TRP 122 HA -0.30 0.23 0.95 -0.75 4.62 4.74 2xylA1 TRP 122 HB2 -0.10 0.09 -0.07 -0.04 3.23 3.11 2xylA1 TRP 122 HB3 -0.13 -0.07 -0.29 -0.04 3.23 2.71 2xylA1 TRP 122 HD1 -0.06 0.06 -0.25 -0.04 7.22 6.93 2xylA1 TRP 122 HE1 -0.01 0.11 -0.13 -0.04 10.20 10.13 2xylA1 TRP 122 HE3 -0.11 -0.10 -0.39 -0.04 7.59 6.95 2xylA1 TRP 122 HZ2 0.11 0.11 -0.17 -0.04 7.44 7.45 2xylA1 TRP 122 HZ3 -0.04 0.13 -0.60 -0.04 7.13 6.57 2xylA1 TRP 122 HH2 -0.05 0.05 -0.14 -0.04 7.19 7.00 2xylA1 ASP 123 H 0.28 0.41 0.02 -0.55 8.40 8.57 2xylA1 ASP 123 HA 0.13 0.13 0.55 -0.75 4.63 4.69 2xylA1 ASP 123 HB2 0.20 -0.61 0.28 -0.04 2.71 2.54 2xylA1 ASP 123 HB3 0.06 0.01 -0.02 -0.04 2.70 2.71 2xylA1 VAL 124 H -0.02 0.56 0.03 -0.55 8.24 8.25 2xylA1 VAL 124 HA -0.25 0.01 0.47 -0.75 4.13 3.61 2xylA1 VAL 124 HB -1.19 0.05 0.12 -0.04 2.12 1.06 2xylA1 VAL 124 HG13 -0.69 -0.00 -0.26 -0.04 0.97 -0.02 2xylA1 VAL 124 HG23 -0.30 0.03 -0.00 -0.04 0.95 0.64 2xylA1 VAL 125 H -0.08 0.32 0.15 -0.55 8.24 8.09 2xylA1 VAL 125 HA -0.01 0.29 0.98 -0.75 4.13 4.64 2xylA1 VAL 125 HB 0.21 -0.02 0.11 -0.04 2.12 2.38 2xylA1 VAL 125 HG13 0.10 -0.03 -0.15 -0.04 0.97 0.86 2xylA1 VAL 125 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 2xylA1 ASN 126 H 0.08 0.59 0.26 -0.55 8.53 8.91 2xylA1 ASN 126 HA 0.00 0.15 1.03 -0.75 4.76 5.19 2xylA1 ASN 126 HB2 -0.24 0.00 -0.14 -0.04 2.88 2.47 2xylA1 ASN 126 HB3 -0.45 0.04 0.09 -0.04 2.79 2.44 2xylA1 ASN 126 HD21 -0.97 -0.02 -0.13 -0.04 7.03 5.87 2xylA1 ASN 126 HD22 -2.89 0.00 -0.12 -0.04 7.74 4.70 2xylA1 GLU 127 H 0.10 0.67 0.31 -0.55 8.60 9.13 2xylA1 GLU 127 HA 0.16 -0.05 0.49 -0.75 4.29 4.13 2xylA1 GLU 127 HB2 0.75 0.09 -0.04 -0.04 2.09 2.84 2xylA1 GLU 127 HB3 0.47 0.04 0.18 -0.04 1.99 2.64 2xylA1 GLU 127 HG2 0.45 -0.12 0.07 -0.04 2.34 2.70 2xylA1 GLU 127 HG3 0.17 -0.04 -0.13 -0.04 2.34 2.30 2xylA1 ALA 128 H 0.11 0.13 -0.02 -0.55 8.40 8.08 2xylA1 ALA 128 HA 0.07 0.14 0.62 -0.75 4.34 4.42 2xylA1 ALA 128 HB3 -0.15 0.01 -0.00 -0.04 1.41 1.22 2xylA1 PHE 129 H 0.16 -0.02 -0.09 -0.55 8.34 7.84 2xylA1 PHE 129 HA 0.01 0.17 1.01 -0.75 4.62 5.05 2xylA1 PHE 129 HB2 -0.05 -0.09 -0.03 -0.04 3.15 2.94 2xylA1 PHE 129 HB3 -0.03 0.15 0.04 -0.04 3.06 3.19 2xylA1 PHE 129 HD2 -0.02 0.04 -0.16 -0.04 7.28 7.11 2xylA1 PHE 129 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.18 2xylA1 PHE 129 HZ -0.10 0.07 -0.09 -0.04 7.32 7.15 2xylA1 ALA 130 H 0.17 0.76 -0.00 -0.55 8.40 8.78 2xylA1 ALA 130 HA 0.03 0.09 0.77 -0.75 4.34 4.47 2xylA1 ALA 130 HB3 0.04 0.04 -0.23 -0.04 1.41 1.22 2xylA1 ASP 131 H 0.03 0.13 0.09 -0.55 8.40 8.10 2xylA1 ASP 131 HA -0.00 -0.05 0.50 -0.75 4.63 4.33 2xylA1 ASP 131 HB2 0.06 0.05 0.16 -0.04 2.71 2.93 2xylA1 ASP 131 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 2xylA1 GLY 132 H 0.01 -0.05 0.22 -0.55 8.43 8.07 2xylA1 GLY 132 HA2 0.01 -0.10 0.31 -0.51 4.01 3.72 2xylA1 GLY 132 HA3 0.02 0.26 0.79 -0.51 4.01 4.57 2xylA1 GLY 133 H 0.03 0.11 -0.05 -0.55 8.43 7.98 2xylA1 GLY 133 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 2xylA1 GLY 133 HA3 0.03 0.14 0.66 -0.51 4.01 4.33 2xylA1 GLY 134 H 0.12 0.04 0.16 -0.55 8.43 8.21 2xylA1 GLY 134 HA2 0.14 0.01 0.37 -0.51 4.01 4.02 2xylA1 GLY 134 HA3 0.09 0.20 0.51 -0.51 4.01 4.31 2xylA1 ARG 135 H 0.06 0.13 0.14 -0.55 8.46 8.24 2xylA1 ARG 135 HA -0.16 0.11 0.68 -0.75 4.34 4.21 2xylA1 ARG 135 HB2 -0.00 0.00 0.02 -0.04 1.90 1.87 2xylA1 ARG 135 HB3 -0.06 0.10 0.09 -0.04 1.80 1.88 2xylA1 ARG 135 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 2xylA1 ARG 135 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 2xylA1 ARG 135 HD2 -0.39 0.06 -0.00 -0.04 3.22 2.85 2xylA1 ARG 135 HD3 -0.52 -0.06 -0.13 -0.04 3.22 2.47 2xylA1 ARG 136 H -0.07 0.58 0.15 -0.55 8.46 8.56 2xylA1 ARG 136 HA -0.01 0.06 0.41 -0.75 4.34 4.04 2xylA1 ARG 136 HB2 -0.08 -0.09 -0.04 -0.04 1.90 1.64 2xylA1 ARG 136 HB3 -0.04 0.16 -0.43 -0.04 1.80 1.45 2xylA1 ARG 136 HG2 -0.08 0.12 -0.02 -0.04 1.67 1.65 2xylA1 ARG 136 HG3 -0.13 -0.16 -0.16 -0.04 1.67 1.18 2xylA1 ARG 136 HD2 -0.71 -0.06 -0.02 -0.04 3.22 2.40 2xylA1 ARG 136 HD3 -0.53 -0.09 -0.17 -0.04 3.22 2.39 2xylA1 GLN 137 H -0.03 0.14 0.15 -0.55 8.47 8.19 2xylA1 GLN 137 HA -0.04 0.19 0.70 -0.75 4.36 4.46 2xylA1 GLN 137 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 2xylA1 GLN 137 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2xylA1 GLN 137 HG2 -0.01 0.04 -0.10 -0.04 2.40 2.30 2xylA1 GLN 137 HG3 -0.00 0.03 0.05 -0.04 2.39 2.42 2xylA1 GLN 137 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2xylA1 GLN 137 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 2xylA1 ASP 138 H -0.07 0.05 -0.10 -0.55 8.40 7.73 2xylA1 ASP 138 HA -0.06 0.24 0.65 -0.75 4.63 4.70 2xylA1 ASP 138 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 2xylA1 ASP 138 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 2xylA1 SER 139 H -0.09 0.22 -0.72 -0.55 8.46 7.32 2xylA1 SER 139 HA -0.03 0.19 0.91 -0.75 4.49 4.80 2xylA1 SER 139 HB2 -0.14 0.09 -0.01 -0.04 3.95 3.85 2xylA1 SER 139 HB3 -0.06 0.19 0.05 -0.04 3.93 4.07 2xylA1 ALA 140 H -0.14 0.25 0.17 -0.55 8.40 8.13 2xylA1 ALA 140 HA -0.32 0.14 0.37 -0.75 4.34 3.77 2xylA1 ALA 140 HB3 -0.51 0.06 0.09 -0.04 1.41 1.01 2xylA1 PHE 141 H -0.10 0.03 -0.22 -0.55 8.34 7.49 2xylA1 PHE 141 HA -0.03 0.14 0.38 -0.75 4.62 4.35 2xylA1 PHE 141 HB2 -0.72 -0.05 -0.01 -0.04 3.15 2.33 2xylA1 PHE 141 HB3 -1.17 0.04 -0.07 -0.04 3.06 1.82 2xylA1 PHE 141 HD2 -0.03 -0.04 -0.08 -0.04 7.28 7.08 2xylA1 PHE 141 HE2 -0.13 0.17 -0.21 -0.04 7.38 7.17 2xylA1 PHE 141 HZ -0.65 0.09 -0.01 -0.04 7.32 6.72 2xylA1 GLN 142 H -0.14 0.04 -0.21 -0.55 8.47 7.61 2xylA1 GLN 142 HA 0.08 0.12 0.38 -0.75 4.36 4.19 2xylA1 GLN 142 HB2 0.06 -0.06 0.10 -0.04 2.15 2.21 2xylA1 GLN 142 HB3 -0.04 0.08 0.11 -0.04 2.02 2.14 2xylA1 GLN 142 HG2 0.01 0.20 -0.09 -0.04 2.40 2.48 2xylA1 GLN 142 HG3 0.02 0.01 -0.20 -0.04 2.39 2.17 2xylA1 GLN 142 HE21 0.09 -0.08 -0.22 -0.04 6.97 6.72 2xylA1 GLN 142 HE22 0.06 0.04 -0.05 -0.04 7.69 7.70 2xylA1 GLN 143 H -0.13 0.46 -0.18 -0.55 8.47 8.07 2xylA1 GLN 143 HA -0.07 0.06 0.42 -0.75 4.36 4.02 2xylA1 GLN 143 HB2 -0.20 0.00 0.11 -0.04 2.15 2.02 2xylA1 GLN 143 HB3 -0.14 -0.01 -0.02 -0.04 2.02 1.81 2xylA1 GLN 143 HG2 -0.08 -0.03 0.04 -0.04 2.40 2.29 2xylA1 GLN 143 HG3 -0.10 0.04 0.04 -0.04 2.39 2.34 2xylA1 GLN 143 HE21 -0.09 -0.10 -0.03 -0.04 6.97 6.71 2xylA1 GLN 143 HE22 -0.08 0.67 0.23 -0.04 7.69 8.47 2xylA1 LYS 144 H -0.29 0.51 -0.04 -0.55 8.42 8.05 2xylA1 LYS 144 HA -0.17 0.10 0.65 -0.75 4.32 4.14 2xylA1 LYS 144 HB2 -0.75 0.08 0.13 -0.04 1.87 1.29 2xylA1 LYS 144 HB3 -0.41 -0.19 0.09 -0.04 1.79 1.24 2xylA1 LYS 144 HG2 -0.39 -0.06 0.08 -0.04 1.46 1.05 2xylA1 LYS 144 HG3 -0.48 -0.03 0.10 -0.04 1.46 1.00 2xylA1 LYS 144 HD2 -2.05 -0.06 -0.01 -0.04 1.69 -0.47 2xylA1 LYS 144 HD3 -1.09 0.02 0.10 -0.04 1.68 0.66 2xylA1 LYS 144 HE2 -0.52 -0.15 0.08 -0.04 2.99 2.36 2xylA1 LYS 144 HE3 -0.61 0.04 0.07 -0.04 2.99 2.44 2xylA1 LEU 145 H -0.03 0.45 -0.07 -0.55 8.37 8.17 2xylA1 LEU 145 HA 0.09 0.18 0.97 -0.75 4.35 4.83 2xylA1 LEU 145 HB2 0.23 0.13 0.07 -0.04 1.64 2.03 2xylA1 LEU 145 HB3 0.23 -0.09 -0.00 -0.04 1.64 1.74 2xylA1 LEU 145 HG 0.32 -0.03 -0.13 -0.04 1.64 1.76 2xylA1 LEU 145 HD13 0.37 -0.02 -0.07 -0.04 0.93 1.16 2xylA1 LEU 145 HD23 0.24 0.02 -0.14 -0.04 0.89 0.97 2xylA1 GLY 146 H 0.07 0.30 -0.01 -0.55 8.43 8.25 2xylA1 GLY 146 HA2 0.08 0.19 0.39 -0.51 4.01 4.16 2xylA1 GLY 146 HA3 0.09 0.08 0.69 -0.51 4.01 4.36 2xylA1 ASN 147 H 0.09 0.18 0.18 -0.55 8.53 8.43 2xylA1 ASN 147 HA 0.09 0.06 0.39 -0.75 4.76 4.54 2xylA1 ASN 147 HB2 0.06 0.03 0.12 -0.04 2.88 3.05 2xylA1 ASN 147 HB3 0.05 0.03 0.03 -0.04 2.79 2.86 2xylA1 ASN 147 HD21 0.04 0.02 0.04 -0.04 7.03 7.08 2xylA1 ASN 147 HD22 0.05 0.04 0.04 -0.04 7.74 7.83 2xylA1 GLY 148 H 0.11 0.19 -0.18 -0.55 8.43 8.01 2xylA1 GLY 148 HA2 0.07 0.08 0.40 -0.51 4.01 4.05 2xylA1 GLY 148 HA3 0.09 0.10 0.28 -0.51 4.01 3.96 2xylA1 TYR 149 H 0.27 0.37 -0.56 -0.55 8.29 7.82 2xylA1 TYR 149 HA 0.13 0.09 0.28 -0.75 4.56 4.31 2xylA1 TYR 149 HB2 0.22 -0.02 -0.03 -0.04 3.06 3.19 2xylA1 TYR 149 HB3 0.17 0.12 -0.07 -0.04 2.98 3.16 2xylA1 TYR 149 HD2 0.06 0.33 -0.19 -0.04 7.15 7.31 2xylA1 TYR 149 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.66 2xylA1 ILE 150 H -0.64 0.24 -0.16 -0.55 8.25 7.15 2xylA1 ILE 150 HA -0.07 0.05 0.37 -0.75 4.18 3.78 2xylA1 ILE 150 HB -0.39 -0.04 0.03 -0.04 1.89 1.45 2xylA1 ILE 150 HG12 0.49 0.09 -0.38 -0.04 1.49 1.65 2xylA1 ILE 150 HG13 0.55 -0.04 -0.07 -0.04 1.21 1.62 2xylA1 ILE 150 HG23 -0.26 0.00 0.05 -0.04 0.93 0.69 2xylA1 ILE 150 HD13 -0.13 0.00 -0.07 -0.04 0.88 0.65 2xylA1 GLU 151 H 0.14 0.16 -0.22 -0.55 8.60 8.14 2xylA1 GLU 151 HA -0.02 0.09 0.33 -0.75 4.29 3.94 2xylA1 GLU 151 HB2 -0.12 -0.01 0.06 -0.04 2.09 1.97 2xylA1 GLU 151 HB3 -0.00 0.08 0.06 -0.04 1.99 2.09 2xylA1 GLU 151 HG2 -0.11 0.01 -0.22 -0.04 2.34 1.97 2xylA1 GLU 151 HG3 -0.42 0.02 0.02 -0.04 2.34 1.93 2xylA1 THR 152 H 0.09 0.35 -0.30 -0.55 8.28 7.87 2xylA1 THR 152 HA 0.05 0.06 0.42 -0.75 4.39 4.17 2xylA1 THR 152 HB 0.14 0.11 0.09 -0.04 4.32 4.61 2xylA1 THR 152 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.18 2xylA1 ALA 153 H 0.12 0.41 -0.22 -0.55 8.40 8.16 2xylA1 ALA 153 HA 0.00 0.04 0.42 -0.75 4.34 4.04 2xylA1 ALA 153 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 2xylA1 PHE 154 H 0.27 0.48 -0.09 -0.55 8.34 8.45 2xylA1 PHE 154 HA 0.01 -0.01 0.50 -0.75 4.62 4.37 2xylA1 PHE 154 HB2 0.02 0.01 0.13 -0.04 3.15 3.27 2xylA1 PHE 154 HB3 0.02 0.27 0.07 -0.04 3.06 3.38 2xylA1 PHE 154 HD2 0.12 0.21 0.01 -0.04 7.28 7.58 2xylA1 PHE 154 HE2 0.07 -0.08 -0.23 -0.04 7.38 7.11 2xylA1 PHE 154 HZ 0.06 -0.07 -0.26 -0.04 7.32 7.00 2xylA1 ARG 155 H 0.09 0.42 -0.19 -0.55 8.46 8.23 2xylA1 ARG 155 HA 0.03 0.11 0.54 -0.75 4.34 4.26 2xylA1 ARG 155 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 2xylA1 ARG 155 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2xylA1 ARG 155 HG2 -0.03 0.02 0.05 -0.04 1.67 1.68 2xylA1 ARG 155 HG3 -0.03 0.20 0.09 -0.04 1.67 1.88 2xylA1 ARG 155 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 2xylA1 ARG 155 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 2xylA1 ALA 156 H 0.01 0.40 -0.23 -0.55 8.40 8.03 2xylA1 ALA 156 HA -0.01 0.05 0.46 -0.75 4.34 4.08 2xylA1 ALA 156 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2xylA1 ALA 157 H -0.06 0.41 -0.25 -0.55 8.40 7.95 2xylA1 ALA 157 HA -0.15 0.04 0.38 -0.75 4.34 3.86 2xylA1 ALA 157 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 2xylA1 ARG 158 H 0.01 0.47 -0.14 -0.55 8.46 8.25 2xylA1 ARG 158 HA 0.03 0.18 0.25 -0.75 4.34 4.05 2xylA1 ARG 158 HB2 0.07 -0.00 0.12 -0.04 1.90 2.04 2xylA1 ARG 158 HB3 0.03 0.05 0.13 -0.04 1.80 1.97 2xylA1 ARG 158 HG2 0.03 -0.03 0.00 -0.04 1.67 1.64 2xylA1 ARG 158 HG3 0.02 -0.01 -0.24 -0.04 1.67 1.39 2xylA1 ARG 158 HD2 0.03 -0.00 0.05 -0.04 3.22 3.26 2xylA1 ARG 158 HD3 0.04 0.01 0.09 -0.04 3.22 3.31 2xylA1 ALA 159 H -0.01 0.25 -0.54 -0.55 8.40 7.55 2xylA1 ALA 159 HA -0.00 0.05 0.41 -0.75 4.34 4.04 2xylA1 ALA 159 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2xylA1 ALA 160 H -0.04 0.31 -0.25 -0.55 8.40 7.88 2xylA1 ALA 160 HA -0.04 0.03 0.58 -0.75 4.34 4.16 2xylA1 ALA 160 HB3 -0.08 -0.02 0.11 -0.04 1.41 1.38 2xylA1 ASP 161 H -0.01 0.64 -0.18 -0.55 8.40 8.30 2xylA1 ASP 161 HA 0.02 0.15 0.75 -0.75 4.63 4.79 2xylA1 ASP 161 HB2 0.08 0.06 -0.21 -0.04 2.71 2.60 2xylA1 ASP 161 HB3 0.10 -0.01 0.09 -0.04 2.70 2.84 2xylA1 PRO 162 HA 0.03 0.19 0.48 -0.51 4.44 4.63 2xylA1 PRO 162 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 2xylA1 PRO 162 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 2xylA1 PRO 162 HG2 0.01 -0.04 0.01 -0.04 2.03 1.96 2xylA1 PRO 162 HG3 0.00 0.01 0.02 -0.04 2.03 2.03 2xylA1 PRO 162 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 2xylA1 PRO 162 HD3 0.00 0.27 -0.19 -0.04 3.65 3.70 2xylA1 THR 163 H 0.04 -0.04 -0.37 -0.55 8.28 7.36 2xylA1 THR 163 HA 0.04 0.29 1.08 -0.75 4.39 5.04 2xylA1 THR 163 HB 0.02 0.00 0.03 -0.04 4.32 4.34 2xylA1 THR 163 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 2xylA1 ALA 164 H 0.08 0.03 -0.10 -0.55 8.40 7.86 2xylA1 ALA 164 HA 0.04 0.20 0.44 -0.75 4.34 4.27 2xylA1 ALA 164 HB3 0.17 -0.01 -0.13 -0.04 1.41 1.39 2xylA1 LYS 165 H 0.04 0.68 0.39 -0.55 8.42 8.98 2xylA1 LYS 165 HA 0.09 0.11 0.58 -0.75 4.32 4.35 2xylA1 LYS 165 HB2 0.05 -0.15 0.19 -0.04 1.87 1.92 2xylA1 LYS 165 HB3 0.09 -0.05 -0.04 -0.04 1.79 1.74 2xylA1 LYS 165 HG2 0.04 0.18 0.13 -0.04 1.46 1.77 2xylA1 LYS 165 HG3 0.06 -0.05 -0.00 -0.04 1.46 1.42 2xylA1 LYS 165 HD2 0.07 -0.04 0.01 -0.04 1.69 1.69 2xylA1 LYS 165 HD3 0.06 0.09 -0.04 -0.04 1.68 1.75 2xylA1 LYS 165 HE2 0.04 0.06 0.02 -0.04 2.99 3.08 2xylA1 LYS 165 HE3 0.05 -0.04 0.01 -0.04 2.99 2.96 2xylA1 LEU 166 H 0.15 0.23 0.15 -0.55 8.37 8.36 2xylA1 LEU 166 HA 0.18 0.07 0.83 -0.75 4.35 4.68 2xylA1 LEU 166 HB2 0.34 -0.05 0.10 -0.04 1.64 1.99 2xylA1 LEU 166 HB3 0.27 -0.03 0.04 -0.04 1.64 1.88 2xylA1 LEU 166 HG 0.14 0.19 -0.04 -0.04 1.64 1.89 2xylA1 LEU 166 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 2xylA1 LEU 166 HD23 0.11 -0.01 -0.34 -0.04 0.89 0.61 2xylA1 CYS 167 H 0.17 0.75 0.40 -0.55 8.50 9.28 2xylA1 CYS 167 HA 0.23 0.30 1.14 -0.75 4.58 5.50 2xylA1 CYS 167 HB2 0.18 -0.08 -0.15 -0.04 2.97 2.88 2xylA1 CYS 167 HB3 0.15 -0.03 -0.24 -0.04 2.97 2.81 2xylA1 ILE 168 H 0.13 0.56 0.37 -0.55 8.25 8.76 2xylA1 ILE 168 HA 0.24 0.14 0.98 -0.75 4.18 4.78 2xylA1 ILE 168 HB 0.25 0.06 0.05 -0.04 1.89 2.21 2xylA1 ILE 168 HG12 0.09 -0.04 -0.11 -0.04 1.49 1.38 2xylA1 ILE 168 HG13 0.19 0.01 0.10 -0.04 1.21 1.46 2xylA1 ILE 168 HG23 -0.02 0.05 0.13 -0.04 0.93 1.04 2xylA1 ILE 168 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.87 2xylA1 ASN 169 H 0.06 0.68 0.42 -0.55 8.53 9.14 2xylA1 ASN 169 HA -0.08 0.28 1.13 -0.75 4.76 5.34 2xylA1 ASN 169 HB2 0.06 0.03 -0.11 -0.04 2.88 2.82 2xylA1 ASN 169 HB3 -0.01 -0.06 0.08 -0.04 2.79 2.75 2xylA1 ASN 169 HD21 -0.16 -0.02 -0.18 -0.04 7.03 6.64 2xylA1 ASN 169 HD22 -0.08 -0.00 -0.14 -0.04 7.74 7.48 2xylA1 ASP 170 H -0.10 0.52 0.31 -0.55 8.40 8.57 2xylA1 ASP 170 HA 0.07 -0.01 0.51 -0.75 4.63 4.45 2xylA1 ASP 170 HB2 -0.01 0.06 -0.37 -0.04 2.71 2.35 2xylA1 ASP 170 HB3 -0.09 0.05 -0.10 -0.04 2.70 2.52 2xylA1 TYR 171 H -0.08 0.23 0.17 -0.55 8.29 8.07 2xylA1 TYR 171 HA 0.04 -0.00 0.97 -0.75 4.56 4.81 2xylA1 TYR 171 HB2 0.16 -0.03 0.14 -0.04 3.06 3.30 2xylA1 TYR 171 HB3 0.16 0.03 0.02 -0.04 2.98 3.16 2xylA1 TYR 171 HD2 0.15 -0.04 -0.07 -0.04 7.15 7.15 2xylA1 TYR 171 HE2 0.21 0.04 -0.01 -0.04 6.85 7.04 2xylA1 ASN 172 H 0.21 0.11 0.17 -0.55 8.53 8.47 2xylA1 ASN 172 HA 0.07 0.04 0.35 -0.75 4.76 4.47 2xylA1 ASN 172 HB2 -0.06 0.17 -0.12 -0.04 2.88 2.84 2xylA1 ASN 172 HB3 0.03 -0.03 0.25 -0.04 2.79 3.01 2xylA1 ASN 172 HD21 0.27 0.08 -0.00 -0.04 7.03 7.34 2xylA1 ASN 172 HD22 0.20 -0.02 -0.01 -0.04 7.74 7.87 2xylA1 VAL 173 H 0.03 -0.01 -0.27 -0.55 8.24 7.44 2xylA1 VAL 173 HA 0.01 0.14 0.76 -0.75 4.13 4.28 2xylA1 VAL 173 HB -0.01 0.07 0.04 -0.04 2.12 2.17 2xylA1 VAL 173 HG13 -0.09 0.04 -0.39 -0.04 0.97 0.48 2xylA1 VAL 173 HG23 -0.06 -0.02 -0.32 -0.04 0.95 0.50 2xylA1 GLU 174 H -0.06 -0.08 -0.02 -0.55 8.60 7.89 2xylA1 GLU 174 HA -0.30 0.17 0.44 -0.75 4.29 3.84 2xylA1 GLU 174 HB2 -0.40 -0.05 0.08 -0.04 2.09 1.68 2xylA1 GLU 174 HB3 -1.49 0.10 -0.00 -0.04 1.99 0.56 2xylA1 GLU 174 HG2 -0.34 0.08 0.02 -0.04 2.34 2.06 2xylA1 GLU 174 HG3 -0.23 0.12 -0.01 -0.04 2.34 2.19 2xylA1 GLY 175 H -0.13 -0.03 -0.18 -0.55 8.43 7.53 2xylA1 GLY 175 HA2 -0.09 0.26 0.62 -0.51 4.01 4.28 2xylA1 GLY 175 HA3 -0.09 -0.03 0.16 -0.51 4.01 3.54 2xylA1 ILE 176 H -0.02 0.11 0.03 -0.55 8.25 7.83 2xylA1 ILE 176 HA 0.01 0.10 0.53 -0.75 4.18 4.07 2xylA1 ILE 176 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 2xylA1 ILE 176 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 2xylA1 ILE 176 HG13 0.00 -0.04 -0.01 -0.04 1.21 1.13 2xylA1 ILE 176 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 2xylA1 ILE 176 HD13 -0.04 0.02 -0.06 -0.04 0.88 0.76 2xylA1 ASN 177 H -0.00 0.26 0.24 -0.55 8.53 8.48 2xylA1 ASN 177 HA -0.02 0.20 0.41 -0.75 4.76 4.60 2xylA1 ASN 177 HB2 -0.01 -0.11 0.18 -0.04 2.88 2.91 2xylA1 ASN 177 HB3 -0.01 0.20 -0.04 -0.04 2.79 2.90 2xylA1 ASN 177 HD21 -0.01 0.14 -0.13 -0.04 7.03 6.98 2xylA1 ASN 177 HD22 -0.02 0.01 -0.27 -0.04 7.74 7.42 2xylA1 ALA 178 H -0.01 0.24 0.14 -0.55 8.40 8.22 2xylA1 ALA 178 HA -0.02 0.14 0.35 -0.75 4.34 4.06 2xylA1 ALA 178 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.36 2xylA1 LYS 179 H -0.02 0.10 -0.20 -0.55 8.42 7.74 2xylA1 LYS 179 HA -0.05 0.15 0.73 -0.75 4.32 4.39 2xylA1 LYS 179 HB2 -0.02 -0.19 0.19 -0.04 1.87 1.81 2xylA1 LYS 179 HB3 -0.04 0.17 0.12 -0.04 1.79 2.00 2xylA1 LYS 179 HG2 -0.08 -0.04 -0.20 -0.04 1.46 1.10 2xylA1 LYS 179 HG3 0.01 0.19 -0.14 -0.04 1.46 1.48 2xylA1 LYS 179 HD2 -0.08 -0.12 -0.16 -0.04 1.69 1.29 2xylA1 LYS 179 HD3 -0.13 0.17 -0.14 -0.04 1.68 1.55 2xylA1 LYS 179 HE2 -0.12 -0.11 -0.18 -0.04 2.99 2.54 2xylA1 LYS 179 HE3 -0.05 0.01 -0.73 -0.04 2.99 2.18 2xylA1 SER 180 H -0.01 0.12 0.01 -0.55 8.46 8.04 2xylA1 SER 180 HA 0.02 0.06 0.38 -0.75 4.49 4.20 2xylA1 SER 180 HB2 0.29 0.11 0.05 -0.04 3.95 4.36 2xylA1 SER 180 HB3 0.08 -0.00 0.15 -0.04 3.93 4.12 2xylA1 ASN 181 H -0.03 0.25 -0.47 -0.55 8.53 7.74 2xylA1 ASN 181 HA -0.03 0.12 0.53 -0.75 4.76 4.63 2xylA1 ASN 181 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 2xylA1 ASN 181 HB3 -0.04 0.03 -0.04 -0.04 2.79 2.69 2xylA1 ASN 181 HD21 -0.05 -0.01 -0.17 -0.04 7.03 6.76 2xylA1 ASN 181 HD22 -0.04 -0.01 -0.14 -0.04 7.74 7.51 2xylA1 SER 182 H -0.12 0.33 -0.12 -0.55 8.46 8.00 2xylA1 SER 182 HA -0.07 0.08 0.45 -0.75 4.49 4.19 2xylA1 SER 182 HB2 -0.30 0.14 0.24 -0.04 3.95 3.98 2xylA1 SER 182 HB3 -0.05 -0.02 0.06 -0.04 3.93 3.88 2xylA1 LEU 183 H -0.37 0.34 -0.30 -0.55 8.37 7.50 2xylA1 LEU 183 HA -0.68 0.02 0.39 -0.75 4.35 3.32 2xylA1 LEU 183 HB2 -0.47 -0.03 0.02 -0.04 1.64 1.12 2xylA1 LEU 183 HB3 0.01 0.12 0.09 -0.04 1.64 1.83 2xylA1 LEU 183 HG 0.07 0.06 -0.19 -0.04 1.64 1.54 2xylA1 LEU 183 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2xylA1 LEU 183 HD23 -0.33 0.00 -0.10 -0.04 0.89 0.42 2xylA1 TYR 184 H 0.13 0.43 -0.26 -0.55 8.29 8.04 2xylA1 TYR 184 HA -0.26 0.04 0.35 -0.75 4.56 3.93 2xylA1 TYR 184 HB2 -0.34 0.11 0.17 -0.04 3.06 2.96 2xylA1 TYR 184 HB3 -0.17 0.09 0.21 -0.04 2.98 3.07 2xylA1 TYR 184 HD2 -0.75 -0.01 -0.15 -0.04 7.15 6.20 2xylA1 TYR 184 HE2 -0.22 0.06 -0.16 -0.04 6.85 6.49 2xylA1 ASP 185 H 0.04 0.51 -0.19 -0.55 8.40 8.20 2xylA1 ASP 185 HA -0.03 0.05 0.35 -0.75 4.63 4.25 2xylA1 ASP 185 HB2 0.00 0.07 0.08 -0.04 2.71 2.82 2xylA1 ASP 185 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 2xylA1 LEU 186 H -0.09 0.31 -0.46 -0.55 8.37 7.59 2xylA1 LEU 186 HA -0.11 0.02 0.49 -0.75 4.35 4.00 2xylA1 LEU 186 HB2 0.09 0.06 0.13 -0.04 1.64 1.88 2xylA1 LEU 186 HB3 -0.11 0.14 0.18 -0.04 1.64 1.81 2xylA1 LEU 186 HG -0.03 -0.08 -0.03 -0.04 1.64 1.46 2xylA1 LEU 186 HD13 -1.01 -0.01 -0.25 -0.04 0.93 -0.38 2xylA1 LEU 186 HD23 -0.30 -0.02 0.01 -0.04 0.89 0.54 2xylA1 VAL 187 H -0.14 0.57 0.02 -0.55 8.24 8.14 2xylA1 VAL 187 HA -0.17 0.01 0.35 -0.75 4.13 3.56 2xylA1 VAL 187 HB -0.15 0.09 0.12 -0.04 2.12 2.14 2xylA1 VAL 187 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 2xylA1 VAL 187 HG23 0.08 0.04 -0.01 -0.04 0.95 1.03 2xylA1 LYS 188 H -0.27 0.55 -0.18 -0.55 8.42 7.98 2xylA1 LYS 188 HA -0.17 0.09 0.36 -0.75 4.32 3.85 2xylA1 LYS 188 HB2 -0.49 0.12 0.10 -0.04 1.87 1.55 2xylA1 LYS 188 HB3 -0.15 0.04 0.07 -0.04 1.79 1.70 2xylA1 LYS 188 HG2 -0.08 -0.01 -0.08 -0.04 1.46 1.24 2xylA1 LYS 188 HG3 -0.18 0.04 0.03 -0.04 1.46 1.30 2xylA1 LYS 188 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.47 2xylA1 LYS 188 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2xylA1 LYS 188 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2xylA1 LYS 188 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2xylA1 ASP 189 H -0.05 0.38 -0.30 -0.55 8.40 7.88 2xylA1 ASP 189 HA 0.03 0.03 0.48 -0.75 4.63 4.42 2xylA1 ASP 189 HB2 0.03 0.04 0.15 -0.04 2.71 2.90 2xylA1 ASP 189 HB3 0.09 0.08 0.21 -0.04 2.70 3.04 2xylA1 PHE 190 H 0.19 0.67 -0.02 -0.55 8.34 8.62 2xylA1 PHE 190 HA -0.07 -0.05 0.43 -0.75 4.62 4.18 2xylA1 PHE 190 HB2 -0.13 0.10 0.13 -0.04 3.15 3.22 2xylA1 PHE 190 HB3 -0.15 0.13 -0.11 -0.04 3.06 2.89 2xylA1 PHE 190 HD2 -0.27 0.03 -0.13 -0.04 7.28 6.86 2xylA1 PHE 190 HE2 -0.20 -0.03 -0.13 -0.04 7.38 6.98 2xylA1 PHE 190 HZ -0.07 -0.20 -0.12 -0.04 7.32 6.90 2xylA1 LYS 191 H 0.06 0.59 -0.12 -0.55 8.42 8.40 2xylA1 LYS 191 HA 0.02 0.10 0.47 -0.75 4.32 4.16 2xylA1 LYS 191 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 2xylA1 LYS 191 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 2xylA1 LYS 191 HG2 0.00 0.13 0.07 -0.04 1.46 1.62 2xylA1 LYS 191 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.39 2xylA1 LYS 191 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2xylA1 LYS 191 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2xylA1 LYS 191 HE2 0.02 0.10 -0.03 -0.04 2.99 3.04 2xylA1 LYS 191 HE3 0.01 -0.08 0.09 -0.04 2.99 2.97 2xylA1 ALA 192 H 0.02 0.29 -0.32 -0.55 8.40 7.84 2xylA1 ALA 192 HA -0.00 0.07 0.54 -0.75 4.34 4.19 2xylA1 ALA 192 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 2xylA1 ARG 193 H 0.01 0.40 -0.17 -0.55 8.46 8.15 2xylA1 ARG 193 HA -0.02 0.12 0.76 -0.75 4.34 4.45 2xylA1 ARG 193 HB2 -0.05 0.03 0.10 -0.04 1.90 1.94 2xylA1 ARG 193 HB3 -0.05 -0.07 0.13 -0.04 1.80 1.77 2xylA1 ARG 193 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2xylA1 ARG 193 HG3 0.02 0.11 0.01 -0.04 1.67 1.77 2xylA1 ARG 193 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.13 2xylA1 ARG 193 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2xylA1 GLY 194 H -0.02 0.24 -0.48 -0.55 8.43 7.62 2xylA1 GLY 194 HA2 -0.02 0.08 0.25 -0.51 4.01 3.81 2xylA1 GLY 194 HA3 -0.03 0.01 0.41 -0.51 4.01 3.89 2xylA1 VAL 195 H -0.12 0.40 -0.06 -0.55 8.24 7.91 2xylA1 VAL 195 HA -0.16 0.08 0.47 -0.75 4.13 3.76 2xylA1 VAL 195 HB -0.60 -0.08 0.04 -0.04 2.12 1.44 2xylA1 VAL 195 HG13 -0.71 -0.01 -0.09 -0.04 0.97 0.12 2xylA1 VAL 195 HG23 -0.49 -0.02 -0.04 -0.04 0.95 0.37 2xylA1 PRO 196 HA 0.03 0.07 0.39 -0.51 4.44 4.42 2xylA1 PRO 196 HB2 0.16 -0.02 0.08 -0.04 2.28 2.46 2xylA1 PRO 196 HB3 0.09 0.05 0.07 -0.04 2.02 2.20 2xylA1 PRO 196 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 2xylA1 PRO 196 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 2xylA1 PRO 196 HD2 -0.04 -0.03 0.08 -0.04 3.68 3.65 2xylA1 PRO 196 HD3 -0.06 0.23 0.26 -0.04 3.65 4.04 2xylA1 LEU 197 H 0.04 0.33 0.16 -0.55 8.37 8.35 2xylA1 LEU 197 HA 0.09 0.05 0.62 -0.75 4.35 4.35 2xylA1 LEU 197 HB2 -0.14 0.02 -0.36 -0.04 1.64 1.13 2xylA1 LEU 197 HB3 -0.00 0.07 0.00 -0.04 1.64 1.68 2xylA1 LEU 197 HG -0.31 -0.04 0.02 -0.04 1.64 1.26 2xylA1 LEU 197 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.61 2xylA1 LEU 197 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.62 2xylA1 ASP 198 H 0.15 0.52 0.35 -0.55 8.40 8.87 2xylA1 ASP 198 HA 0.07 0.34 1.10 -0.75 4.63 5.38 2xylA1 ASP 198 HB2 0.11 -0.12 0.06 -0.04 2.71 2.72 2xylA1 ASP 198 HB3 0.08 0.04 0.15 -0.04 2.70 2.93 2xylA1 CYS 199 H 0.13 0.27 0.25 -0.55 8.50 8.60 2xylA1 CYS 199 HA 0.10 0.34 0.86 -0.75 4.58 5.13 2xylA1 CYS 199 HB2 0.13 -0.05 -0.21 -0.04 2.97 2.80 2xylA1 CYS 199 HB3 0.12 0.10 -0.19 -0.04 2.97 2.96 2xylA1 VAL 200 H 0.08 0.71 0.31 -0.55 8.24 8.79 2xylA1 VAL 200 HA -0.08 0.14 1.09 -0.75 4.13 4.52 2xylA1 VAL 200 HB -0.12 0.00 0.11 -0.04 2.12 2.07 2xylA1 VAL 200 HG13 -0.78 -0.02 -0.09 -0.04 0.97 0.03 2xylA1 VAL 200 HG23 0.08 0.02 -0.19 -0.04 0.95 0.82 2xylA1 GLY 201 H -0.14 0.81 0.40 -0.55 8.43 8.95 2xylA1 GLY 201 HA2 0.00 0.27 0.96 -0.51 4.01 4.73 2xylA1 GLY 201 HA3 -0.03 -0.07 0.29 -0.51 4.01 3.69 2xylA1 PHE 202 H 0.20 0.88 0.40 -0.55 8.34 9.27 2xylA1 PHE 202 HA -0.05 0.18 0.94 -0.75 4.62 4.93 2xylA1 PHE 202 HB2 0.08 0.08 0.19 -0.04 3.15 3.45 2xylA1 PHE 202 HB3 -0.01 -0.16 0.00 -0.04 3.06 2.85 2xylA1 PHE 202 HD2 -0.08 -0.05 -0.18 -0.04 7.28 6.93 2xylA1 PHE 202 HE2 -0.24 0.12 -0.05 -0.04 7.38 7.16 2xylA1 PHE 202 HZ -0.96 0.05 -0.10 -0.04 7.32 6.27 2xylA1 GLN 203 H 0.01 0.64 0.21 -0.55 8.47 8.78 2xylA1 GLN 203 HA -0.16 -0.06 0.31 -0.75 4.36 3.70 2xylA1 GLN 203 HB2 0.11 -0.17 0.10 -0.04 2.15 2.15 2xylA1 GLN 203 HB3 -0.20 0.10 -0.06 -0.04 2.02 1.82 2xylA1 GLN 203 HG2 -0.15 0.04 -0.12 -0.04 2.40 2.12 2xylA1 GLN 203 HG3 0.02 0.08 -0.31 -0.04 2.39 2.13 2xylA1 GLN 203 HE21 0.16 0.07 -0.11 -0.04 6.97 7.04 2xylA1 GLN 203 HE22 0.03 -0.04 -0.23 -0.04 7.69 7.41 2xylA1 SER 204 H 0.05 -0.05 -0.10 -0.55 8.46 7.81 2xylA1 SER 204 HA 0.02 -0.06 0.25 -0.75 4.49 3.95 2xylA1 SER 204 HB2 0.04 0.20 0.06 -0.04 3.95 4.22 2xylA1 SER 204 HB3 0.11 -0.01 0.17 -0.04 3.93 4.15 2xylA1 HIS 205 H 0.09 -0.07 -0.12 -0.55 8.41 7.77 2xylA1 HIS 205 HA 0.10 0.26 0.75 -0.75 4.63 4.99 2xylA1 HIS 205 HB2 0.12 -0.15 0.18 -0.04 3.26 3.36 2xylA1 HIS 205 HB3 0.13 0.06 0.12 -0.04 3.20 3.46 2xylA1 HIS 205 HD2 0.03 -0.14 -0.04 -0.04 6.97 6.77 2xylA1 HIS 205 HE1 -0.18 -0.03 -0.02 -0.04 7.75 7.47 2xylA1 LEU 206 H 0.04 0.50 -0.00 -0.55 8.37 8.36 2xylA1 LEU 206 HA 0.00 0.10 0.67 -0.75 4.35 4.37 2xylA1 LEU 206 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.55 2xylA1 LEU 206 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 2xylA1 LEU 206 HG 0.02 0.05 -0.19 -0.04 1.64 1.48 2xylA1 LEU 206 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 2xylA1 LEU 206 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 2xylA1 ILE 207 H -0.03 0.20 0.11 -0.55 8.25 7.98 2xylA1 ILE 207 HA -0.07 0.24 0.86 -0.75 4.18 4.46 2xylA1 ILE 207 HB -0.04 -0.03 0.03 -0.04 1.89 1.81 2xylA1 ILE 207 HG12 -0.15 0.05 -0.13 -0.04 1.49 1.22 2xylA1 ILE 207 HG13 -0.08 -0.09 -0.22 -0.04 1.21 0.78 2xylA1 ILE 207 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.83 2xylA1 ILE 207 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.74 2xylA1 VAL 208 H -0.03 0.71 0.15 -0.55 8.24 8.52 2xylA1 VAL 208 HA -0.01 -0.06 0.31 -0.75 4.13 3.61 2xylA1 VAL 208 HB 0.01 0.12 -0.04 -0.04 2.12 2.17 2xylA1 VAL 208 HG13 -0.01 0.01 0.14 -0.04 0.97 1.07 2xylA1 VAL 208 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2xylA1 GLY 209 H -0.01 0.10 0.12 -0.55 8.43 8.11 2xylA1 GLY 209 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2xylA1 GLY 209 HA3 -0.00 0.11 0.43 -0.51 4.01 4.04 2xylA1 GLN 210 H -0.01 0.47 -0.26 -0.55 8.47 8.12 2xylA1 GLN 210 HA -0.00 0.24 0.88 -0.75 4.36 4.72 2xylA1 GLN 210 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.11 2xylA1 GLN 210 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.03 2xylA1 GLN 210 HG2 -0.01 0.05 -0.13 -0.04 2.40 2.27 2xylA1 GLN 210 HG3 -0.01 0.10 -0.45 -0.04 2.39 1.99 2xylA1 GLN 210 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 2xylA1 GLN 210 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 2xylA1 VAL 211 H 0.01 0.12 -0.19 -0.55 8.24 7.62 2xylA1 VAL 211 HA 0.02 0.07 0.53 -0.75 4.13 4.00 2xylA1 VAL 211 HB 0.03 0.02 0.04 -0.04 2.12 2.16 2xylA1 VAL 211 HG13 0.16 0.03 -0.17 -0.04 0.97 0.95 2xylA1 VAL 211 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 2xylA1 PRO 212 HA -0.02 0.03 0.40 -0.51 4.44 4.35 2xylA1 PRO 212 HB2 -0.17 0.02 -0.02 -0.04 2.28 2.06 2xylA1 PRO 212 HB3 -0.10 -0.04 -0.03 -0.04 2.02 1.81 2xylA1 PRO 212 HG2 -0.27 -0.11 -0.00 -0.04 2.03 1.60 2xylA1 PRO 212 HG3 -0.09 0.11 0.05 -0.04 2.03 2.06 2xylA1 PRO 212 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 2xylA1 PRO 212 HD3 -0.04 0.28 0.31 -0.04 3.65 4.16 2xylA1 GLY 213 H 0.01 0.18 0.19 -0.55 8.43 8.26 2xylA1 GLY 213 HA2 0.03 0.15 0.41 -0.51 4.01 4.09 2xylA1 GLY 213 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 2xylA1 ASP 214 H 0.01 0.01 -0.37 -0.55 8.40 7.50 2xylA1 ASP 214 HA 0.03 0.26 0.82 -0.75 4.63 4.98 2xylA1 ASP 214 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 2xylA1 ASP 214 HB3 0.00 0.09 0.00 -0.04 2.70 2.76 2xylA1 PHE 215 H 0.15 0.48 -0.42 -0.55 8.34 8.00 2xylA1 PHE 215 HA -0.08 0.24 0.35 -0.75 4.62 4.37 2xylA1 PHE 215 HB2 -0.06 0.32 0.11 -0.04 3.15 3.48 2xylA1 PHE 215 HB3 -0.07 -0.03 0.09 -0.04 3.06 3.01 2xylA1 PHE 215 HD2 -0.14 0.01 -0.08 -0.04 7.28 7.02 2xylA1 PHE 215 HE2 -0.23 -0.01 -0.02 -0.04 7.38 7.08 2xylA1 PHE 215 HZ -0.07 -0.02 -0.02 -0.04 7.32 7.17 2xylA1 ARG 216 H 0.08 0.19 -0.06 -0.55 8.46 8.12 2xylA1 ARG 216 HA -0.03 0.09 0.35 -0.75 4.34 4.01 2xylA1 ARG 216 HB2 -0.07 0.21 0.11 -0.04 1.90 2.11 2xylA1 ARG 216 HB3 -0.06 -0.02 0.12 -0.04 1.80 1.80 2xylA1 ARG 216 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.61 2xylA1 ARG 216 HG3 0.00 -0.04 -0.28 -0.04 1.67 1.32 2xylA1 ARG 216 HD2 -0.01 -0.02 -0.16 -0.04 3.22 2.99 2xylA1 ARG 216 HD3 -0.03 0.09 -0.04 -0.04 3.22 3.20 2xylA1 GLN 217 H 0.04 0.05 -0.44 -0.55 8.47 7.58 2xylA1 GLN 217 HA 0.02 0.10 0.37 -0.75 4.36 4.10 2xylA1 GLN 217 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2xylA1 GLN 217 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2xylA1 GLN 217 HG2 0.00 0.02 0.03 -0.04 2.40 2.40 2xylA1 GLN 217 HG3 0.01 0.05 0.01 -0.04 2.39 2.42 2xylA1 GLN 217 HE21 0.01 0.28 0.15 -0.04 6.97 7.37 2xylA1 GLN 217 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 2xylA1 ASN 218 H 0.06 0.54 -0.15 -0.55 8.53 8.44 2xylA1 ASN 218 HA 0.10 -0.03 0.39 -0.75 4.76 4.47 2xylA1 ASN 218 HB2 0.04 -0.17 0.02 -0.04 2.88 2.72 2xylA1 ASN 218 HB3 0.01 0.33 0.20 -0.04 2.79 3.29 2xylA1 ASN 218 HD21 0.30 0.12 -0.10 -0.04 7.03 7.31 2xylA1 ASN 218 HD22 -0.09 0.23 -0.12 -0.04 7.74 7.72 2xylA1 LEU 219 H 0.04 0.50 -0.05 -0.55 8.37 8.32 2xylA1 LEU 219 HA -0.08 -0.01 0.37 -0.75 4.35 3.87 2xylA1 LEU 219 HB2 -0.03 0.13 0.12 -0.04 1.64 1.82 2xylA1 LEU 219 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.51 2xylA1 LEU 219 HG 0.04 0.13 -0.07 -0.04 1.64 1.70 2xylA1 LEU 219 HD13 -0.25 0.00 -0.18 -0.04 0.93 0.47 2xylA1 LEU 219 HD23 -0.65 -0.03 -0.06 -0.04 0.89 0.11 2xylA1 GLN 220 H 0.06 0.57 -0.22 -0.55 8.47 8.33 2xylA1 GLN 220 HA 0.08 0.00 0.39 -0.75 4.36 4.08 2xylA1 GLN 220 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 2xylA1 GLN 220 HB3 0.04 0.09 0.14 -0.04 2.02 2.25 2xylA1 GLN 220 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 2xylA1 GLN 220 HG3 0.04 -0.02 -0.14 -0.04 2.39 2.23 2xylA1 GLN 220 HE21 0.04 -0.00 0.03 -0.04 6.97 7.00 2xylA1 GLN 220 HE22 0.05 -0.04 0.04 -0.04 7.69 7.70 2xylA1 ARG 221 H 0.11 0.42 -0.15 -0.55 8.46 8.29 2xylA1 ARG 221 HA 0.08 0.04 0.39 -0.75 4.34 4.10 2xylA1 ARG 221 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 2xylA1 ARG 221 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 2xylA1 ARG 221 HG2 0.13 0.22 0.21 -0.04 1.67 2.19 2xylA1 ARG 221 HG3 -0.06 -0.00 -0.08 -0.04 1.67 1.49 2xylA1 ARG 221 HD2 -0.55 -0.02 -0.04 -0.04 3.22 2.56 2xylA1 ARG 221 HD3 -0.14 -0.03 -0.03 -0.04 3.22 2.98 2xylA1 PHE 222 H 0.41 0.37 -0.29 -0.55 8.34 8.28 2xylA1 PHE 222 HA 0.14 0.03 0.42 -0.75 4.62 4.45 2xylA1 PHE 222 HB2 0.24 0.16 0.12 -0.04 3.15 3.63 2xylA1 PHE 222 HB3 0.18 -0.00 -0.09 -0.04 3.06 3.11 2xylA1 PHE 222 HD2 0.15 0.23 -0.01 -0.04 7.28 7.61 2xylA1 PHE 222 HE2 0.09 -0.04 -0.16 -0.04 7.38 7.23 2xylA1 PHE 222 HZ 0.09 0.02 0.02 -0.04 7.32 7.41 2xylA1 ALA 223 H 0.23 0.41 -0.11 -0.55 8.40 8.39 2xylA1 ALA 223 HA 0.14 0.33 0.47 -0.75 4.34 4.52 2xylA1 ALA 223 HB3 0.10 0.00 0.12 -0.04 1.41 1.59 2xylA1 ASP 224 H 0.10 0.37 -0.38 -0.55 8.40 7.94 2xylA1 ASP 224 HA 0.04 0.04 0.46 -0.75 4.63 4.42 2xylA1 ASP 224 HB2 0.06 0.15 0.08 -0.04 2.71 2.97 2xylA1 ASP 224 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 2xylA1 LEU 225 H 0.05 0.43 -0.54 -0.55 8.37 7.76 2xylA1 LEU 225 HA -0.03 0.06 0.59 -0.75 4.35 4.22 2xylA1 LEU 225 HB2 -0.03 0.23 0.08 -0.04 1.64 1.88 2xylA1 LEU 225 HB3 -0.10 -0.04 0.03 -0.04 1.64 1.48 2xylA1 LEU 225 HG -0.18 0.17 0.04 -0.04 1.64 1.62 2xylA1 LEU 225 HD13 -0.73 -0.05 -0.03 -0.04 0.93 0.07 2xylA1 LEU 225 HD23 -0.26 -0.02 -0.01 -0.04 0.89 0.56 2xylA1 GLY 226 H 0.04 0.34 -0.35 -0.55 8.43 7.92 2xylA1 GLY 226 HA2 0.04 0.00 0.27 -0.51 4.01 3.81 2xylA1 GLY 226 HA3 0.02 0.12 0.69 -0.51 4.01 4.33 2xylA1 VAL 227 H 0.08 0.18 0.10 -0.55 8.24 8.05 2xylA1 VAL 227 HA 0.07 0.26 0.89 -0.75 4.13 4.59 2xylA1 VAL 227 HB 0.09 -0.02 -0.24 -0.04 2.12 1.91 2xylA1 VAL 227 HG13 0.05 0.01 -0.36 -0.04 0.97 0.63 2xylA1 VAL 227 HG23 0.14 -0.04 -0.25 -0.04 0.95 0.76 2xylA1 ASP 228 H 0.09 0.59 0.40 -0.55 8.40 8.93 2xylA1 ASP 228 HA 0.10 0.15 0.82 -0.75 4.63 4.95 2xylA1 ASP 228 HB2 0.10 -0.09 0.14 -0.04 2.71 2.82 2xylA1 ASP 228 HB3 0.10 0.07 0.20 -0.04 2.70 3.02 2xylA1 VAL 229 H 0.12 0.50 0.26 -0.55 8.24 8.57 2xylA1 VAL 229 HA 0.19 0.23 1.02 -0.75 4.13 4.82 2xylA1 VAL 229 HB 0.34 -0.08 0.10 -0.04 2.12 2.44 2xylA1 VAL 229 HG13 0.28 0.04 -0.17 -0.04 0.97 1.08 2xylA1 VAL 229 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.87 2xylA1 ARG 230 H 0.29 0.41 0.35 -0.55 8.46 8.95 2xylA1 ARG 230 HA 0.11 0.15 0.69 -0.75 4.34 4.53 2xylA1 ARG 230 HB2 0.10 0.12 -0.30 -0.04 1.90 1.77 2xylA1 ARG 230 HB3 0.08 -0.10 -0.17 -0.04 1.80 1.57 2xylA1 ARG 230 HG2 -0.01 -0.00 -0.45 -0.04 1.67 1.16 2xylA1 ARG 230 HG3 0.04 0.09 -0.14 -0.04 1.67 1.61 2xylA1 ARG 230 HD2 -0.24 -0.10 -0.32 -0.04 3.22 2.52 2xylA1 ARG 230 HD3 -0.22 0.00 -0.33 -0.04 3.22 2.63 2xylA1 ILE 231 H 0.08 0.64 0.27 -0.55 8.25 8.69 2xylA1 ILE 231 HA 0.17 0.19 0.89 -0.75 4.18 4.67 2xylA1 ILE 231 HB 0.08 0.05 0.30 -0.04 1.89 2.28 2xylA1 ILE 231 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 2xylA1 ILE 231 HG13 0.20 -0.04 0.01 -0.04 1.21 1.35 2xylA1 ILE 231 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.90 2xylA1 ILE 231 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 2xylA1 THR 232 H 0.01 0.22 -0.11 -0.55 8.28 7.85 2xylA1 THR 232 HA -0.12 0.19 0.59 -0.75 4.39 4.29 2xylA1 THR 232 HB -0.19 0.02 -0.20 -0.04 4.32 3.90 2xylA1 THR 232 HG23 -0.10 0.02 -0.25 -0.04 1.22 0.85 2xylA1 GLU 233 H -0.16 0.32 0.09 -0.55 8.60 8.29 2xylA1 GLU 233 HA 0.09 0.21 0.68 -0.75 4.29 4.52 2xylA1 GLU 233 HB2 -0.82 -0.11 0.07 -0.04 2.09 1.19 2xylA1 GLU 233 HB3 -0.98 -0.02 0.05 -0.04 1.99 1.00 2xylA1 GLU 233 HG2 -1.10 0.18 -0.37 -0.04 2.34 1.01 2xylA1 GLU 233 HG3 -0.47 -0.19 -0.52 -0.04 2.34 1.13 2xylA1 LEU 234 H 0.07 0.55 0.02 -0.55 8.37 8.46 2xylA1 LEU 234 HA -0.00 0.23 0.48 -0.75 4.35 4.31 2xylA1 LEU 234 HB2 0.09 -0.01 0.04 -0.04 1.64 1.72 2xylA1 LEU 234 HB3 0.19 0.01 -0.02 -0.04 1.64 1.78 2xylA1 LEU 234 HG 0.06 -0.05 -0.35 -0.04 1.64 1.26 2xylA1 LEU 234 HD13 -0.06 0.03 0.02 -0.04 0.93 0.88 2xylA1 LEU 234 HD23 0.17 -0.00 -0.10 -0.04 0.89 0.92 2xylA1 ASP 235 H 0.08 0.50 0.33 -0.55 8.40 8.76 2xylA1 ASP 235 HA 0.28 0.12 0.37 -0.75 4.63 4.65 2xylA1 ASP 235 HB2 0.33 -0.13 -0.11 -0.04 2.71 2.76 2xylA1 ASP 235 HB3 0.43 0.09 -0.03 -0.04 2.70 3.14 2xylA1 ILE 236 H 0.12 0.58 0.12 -0.55 8.25 8.52 2xylA1 ILE 236 HA -0.02 0.30 0.83 -0.75 4.18 4.53 2xylA1 ILE 236 HB -0.09 0.04 0.13 -0.04 1.89 1.93 2xylA1 ILE 236 HG12 -0.19 0.02 -0.25 -0.04 1.49 1.03 2xylA1 ILE 236 HG13 -0.55 -0.06 -0.32 -0.04 1.21 0.23 2xylA1 ILE 236 HG23 -0.05 -0.03 -0.35 -0.04 0.93 0.45 2xylA1 ILE 236 HD13 -0.50 0.01 -0.19 -0.04 0.88 0.16 2xylA1 ARG 237 H -0.03 0.42 0.04 -0.55 8.46 8.33 2xylA1 ARG 237 HA 0.02 0.14 0.47 -0.75 4.34 4.22 2xylA1 ARG 237 HB2 -0.08 0.00 0.02 -0.04 1.90 1.80 2xylA1 ARG 237 HB3 -0.07 -0.10 -0.02 -0.04 1.80 1.57 2xylA1 ARG 237 HG2 -0.19 0.24 0.08 -0.04 1.67 1.75 2xylA1 ARG 237 HG3 -0.19 -0.03 -0.16 -0.04 1.67 1.25 2xylA1 ARG 237 HD2 -0.45 0.00 -0.12 -0.04 3.22 2.61 2xylA1 ARG 237 HD3 -0.73 -0.03 -0.09 -0.04 3.22 2.33 2xylA1 MET 238 H -0.00 0.51 0.30 -0.55 8.47 8.73 2xylA1 MET 238 HA -0.02 0.12 0.79 -0.75 4.52 4.65 2xylA1 MET 238 HB2 0.01 -0.02 0.11 -0.04 2.15 2.20 2xylA1 MET 238 HB3 0.01 0.02 -0.10 -0.04 2.03 1.93 2xylA1 MET 238 HG2 0.03 0.20 -0.01 -0.04 2.63 2.80 2xylA1 MET 238 HG3 0.01 0.03 -0.58 -0.04 2.56 1.99 2xylA1 MET 238 HE3 0.05 0.05 -0.07 -0.04 2.10 2.09 2xylA1 ARG 239 H -0.00 0.13 0.14 -0.55 8.46 8.16 2xylA1 ARG 239 HA -0.00 0.20 0.69 -0.75 4.34 4.47 2xylA1 ARG 239 HB2 -0.00 -0.09 0.16 -0.04 1.90 1.93 2xylA1 ARG 239 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 2xylA1 ARG 239 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2xylA1 ARG 239 HG3 0.00 0.16 0.07 -0.04 1.67 1.86 2xylA1 ARG 239 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.15 2xylA1 ARG 239 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.06 2xylA1 THR 240 H 0.01 0.40 0.27 -0.55 8.28 8.40 2xylA1 THR 240 HA 0.01 -0.04 0.40 -0.75 4.39 4.01 2xylA1 THR 240 HB 0.01 -0.04 -0.05 -0.04 4.32 4.21 2xylA1 THR 240 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.95 2xylA1 PRO 241 HA 0.01 -0.05 0.34 -0.51 4.44 4.23 2xylA1 PRO 241 HB2 0.01 0.08 0.08 -0.04 2.28 2.40 2xylA1 PRO 241 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2xylA1 PRO 241 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 2xylA1 PRO 241 HG3 0.01 0.03 0.06 -0.04 2.03 2.07 2xylA1 PRO 241 HD2 0.01 0.13 0.31 -0.04 3.68 4.09 2xylA1 PRO 241 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 2xylA1 SER 242 H 0.01 0.05 0.14 -0.55 8.46 8.12 2xylA1 SER 242 HA 0.01 0.19 0.68 -0.75 4.49 4.62 2xylA1 SER 242 HB2 0.01 0.00 0.05 -0.04 3.95 3.98 2xylA1 SER 242 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2xylA1 ASP 243 H 0.01 0.14 0.23 -0.55 8.40 8.24 2xylA1 ASP 243 HA 0.00 0.23 0.69 -0.75 4.63 4.81 2xylA1 ASP 243 HB2 0.00 -0.08 0.17 -0.04 2.71 2.76 2xylA1 ASP 243 HB3 0.00 0.21 -0.08 -0.04 2.70 2.80 2xylA1 ALA 244 H 0.00 0.24 0.16 -0.55 8.40 8.26 2xylA1 ALA 244 HA 0.00 0.10 0.40 -0.75 4.34 4.08 2xylA1 ALA 244 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2xylA1 THR 245 H 0.00 0.13 -0.06 -0.55 8.28 7.81 2xylA1 THR 245 HA 0.00 0.13 0.41 -0.75 4.39 4.18 2xylA1 THR 245 HB 0.00 0.07 0.03 -0.04 4.32 4.38 2xylA1 THR 245 HG23 0.00 0.02 0.05 -0.04 1.22 1.26 2xylA1 LYS 246 H 0.01 0.08 -0.14 -0.55 8.42 7.81 2xylA1 LYS 246 HA 0.01 0.08 0.40 -0.75 4.32 4.06 2xylA1 LYS 246 HB2 0.01 -0.19 0.21 -0.04 1.87 1.86 2xylA1 LYS 246 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 2xylA1 LYS 246 HG2 0.01 0.03 0.08 -0.04 1.46 1.53 2xylA1 LYS 246 HG3 0.01 -0.06 0.08 -0.04 1.46 1.44 2xylA1 LYS 246 HD2 0.01 -0.06 0.16 -0.04 1.69 1.75 2xylA1 LYS 246 HD3 0.01 0.02 0.08 -0.04 1.68 1.75 2xylA1 LYS 246 HE2 0.00 -0.10 0.08 -0.04 2.99 2.93 2xylA1 LYS 246 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 2xylA1 LEU 247 H 0.01 0.55 -0.15 -0.55 8.37 8.24 2xylA1 LEU 247 HA 0.03 0.06 0.55 -0.75 4.35 4.24 2xylA1 LEU 247 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 2xylA1 LEU 247 HB3 0.00 -0.07 0.08 -0.04 1.64 1.61 2xylA1 LEU 247 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2xylA1 LEU 247 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2xylA1 LEU 247 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2xylA1 ALA 248 H 0.01 0.50 -0.08 -0.55 8.40 8.28 2xylA1 ALA 248 HA 0.00 0.03 0.49 -0.75 4.34 4.12 2xylA1 ALA 248 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2xylA1 THR 249 H 0.01 0.59 -0.06 -0.55 8.28 8.27 2xylA1 THR 249 HA 0.01 0.08 0.45 -0.75 4.39 4.17 2xylA1 THR 249 HB 0.01 0.06 0.12 -0.04 4.32 4.47 2xylA1 THR 249 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 2xylA1 GLN 250 H 0.04 0.58 -0.08 -0.55 8.47 8.45 2xylA1 GLN 250 HA 0.06 -0.06 0.38 -0.75 4.36 3.98 2xylA1 GLN 250 HB2 0.07 0.09 0.17 -0.04 2.15 2.44 2xylA1 GLN 250 HB3 0.08 0.04 0.19 -0.04 2.02 2.29 2xylA1 GLN 250 HG2 0.35 -0.09 -0.18 -0.04 2.40 2.44 2xylA1 GLN 250 HG3 0.17 -0.01 0.07 -0.04 2.39 2.58 2xylA1 GLN 250 HE21 0.14 0.55 0.27 -0.04 6.97 7.89 2xylA1 GLN 250 HE22 0.14 0.41 0.19 -0.04 7.69 8.39 2xylA1 ALA 251 H 0.05 0.50 -0.38 -0.55 8.40 8.03 2xylA1 ALA 251 HA 0.08 -0.06 0.34 -0.75 4.34 3.94 2xylA1 ALA 251 HB3 0.00 0.05 -0.06 -0.04 1.41 1.36 2xylA1 ALA 252 H 0.03 0.41 -0.23 -0.55 8.40 8.07 2xylA1 ALA 252 HA 0.00 0.07 0.49 -0.75 4.34 4.14 2xylA1 ALA 252 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2xylA1 ASP 253 H 0.04 0.44 -0.24 -0.55 8.40 8.09 2xylA1 ASP 253 HA -0.01 0.03 0.49 -0.75 4.63 4.39 2xylA1 ASP 253 HB2 -0.02 0.19 0.16 -0.04 2.71 3.00 2xylA1 ASP 253 HB3 -0.06 -0.07 -0.02 -0.04 2.70 2.52 2xylA1 TYR 254 H 0.16 0.59 -0.03 -0.55 8.29 8.46 2xylA1 TYR 254 HA -0.00 -0.02 0.36 -0.75 4.56 4.15 2xylA1 TYR 254 HB2 -0.03 0.10 0.17 -0.04 3.06 3.26 2xylA1 TYR 254 HB3 -0.05 0.03 -0.05 -0.04 2.98 2.87 2xylA1 TYR 254 HD2 0.04 0.07 -0.06 -0.04 7.15 7.16 2xylA1 TYR 254 HE2 0.12 0.07 -0.10 -0.04 6.85 6.90 2xylA1 LYS 255 H 0.05 0.34 -0.41 -0.55 8.42 7.85 2xylA1 LYS 255 HA -0.07 0.10 0.27 -0.75 4.32 3.86 2xylA1 LYS 255 HB2 -0.02 0.07 0.11 -0.04 1.87 1.99 2xylA1 LYS 255 HB3 -0.03 0.09 0.13 -0.04 1.79 1.94 2xylA1 LYS 255 HG2 -0.06 -0.02 -0.10 -0.04 1.46 1.23 2xylA1 LYS 255 HG3 -0.08 0.11 0.02 -0.04 1.46 1.47 2xylA1 LYS 255 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.56 2xylA1 LYS 255 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 2xylA1 LYS 255 HE2 -0.05 0.08 -0.09 -0.04 2.99 2.88 2xylA1 LYS 255 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.82 2xylA1 LYS 256 H -0.03 0.45 -0.12 -0.55 8.42 8.16 2xylA1 LYS 256 HA -0.07 0.04 0.31 -0.75 4.32 3.84 2xylA1 LYS 256 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 2xylA1 LYS 256 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.63 2xylA1 LYS 256 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 2xylA1 LYS 256 HG3 -0.02 0.44 0.18 -0.04 1.46 2.02 2xylA1 LYS 256 HD2 0.00 -0.10 -0.00 -0.04 1.69 1.55 2xylA1 LYS 256 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2xylA1 LYS 256 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2xylA1 LYS 256 HE3 -0.00 0.00 -0.11 -0.04 2.99 2.84 2xylA1 VAL 257 H -0.08 0.47 -0.27 -0.55 8.24 7.81 2xylA1 VAL 257 HA -0.39 -0.04 0.43 -0.75 4.13 3.38 2xylA1 VAL 257 HB -0.08 0.15 0.11 -0.04 2.12 2.25 2xylA1 VAL 257 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 2xylA1 VAL 257 HG23 0.02 0.04 0.01 -0.04 0.95 0.97 2xylA1 VAL 258 H -0.14 0.53 -0.09 -0.55 8.24 7.99 2xylA1 VAL 258 HA -0.23 -0.01 0.41 -0.75 4.13 3.54 2xylA1 VAL 258 HB -0.31 0.10 0.11 -0.04 2.12 1.98 2xylA1 VAL 258 HG13 -0.97 0.03 -0.16 -0.04 0.97 -0.17 2xylA1 VAL 258 HG23 -0.19 0.04 0.04 -0.04 0.95 0.80 2xylA1 GLN 259 H -0.17 0.66 -0.06 -0.55 8.47 8.35 2xylA1 GLN 259 HA -0.13 0.16 0.35 -0.75 4.36 3.98 2xylA1 GLN 259 HB2 -0.11 0.02 0.10 -0.04 2.15 2.11 2xylA1 GLN 259 HB3 -0.09 -0.05 -0.02 -0.04 2.02 1.82 2xylA1 GLN 259 HG2 -0.09 0.10 0.05 -0.04 2.40 2.42 2xylA1 GLN 259 HG3 -0.11 0.22 0.04 -0.04 2.39 2.50 2xylA1 GLN 259 HE21 -0.05 -0.07 -0.05 -0.04 6.97 6.77 2xylA1 GLN 259 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.57 2xylA1 ALA 260 H -0.22 0.45 -0.31 -0.55 8.40 7.77 2xylA1 ALA 260 HA -0.15 -0.03 0.40 -0.75 4.34 3.81 2xylA1 ALA 260 HB3 -0.44 0.01 0.08 -0.04 1.41 1.02 2xylA1 CYS 261 H -0.24 0.38 -0.21 -0.55 8.50 7.89 2xylA1 CYS 261 HA -0.10 -0.07 0.41 -0.75 4.58 4.07 2xylA1 CYS 261 HB2 -0.13 -0.11 0.09 -0.04 2.97 2.78 2xylA1 CYS 261 HB3 -0.10 0.21 0.15 -0.04 2.97 3.19 2xylA1 MET 262 H -0.11 0.53 -0.09 -0.55 8.47 8.25 2xylA1 MET 262 HA 0.01 0.09 0.31 -0.75 4.52 4.17 2xylA1 MET 262 HB2 -0.07 0.04 0.14 -0.04 2.15 2.21 2xylA1 MET 262 HB3 -0.02 -0.04 0.05 -0.04 2.03 1.98 2xylA1 MET 262 HG2 -0.14 0.07 -0.07 -0.04 2.63 2.44 2xylA1 MET 262 HG3 -0.07 0.26 0.01 -0.04 2.56 2.71 2xylA1 MET 262 HE3 0.08 -0.01 0.06 -0.04 2.10 2.19 2xylA1 GLN 263 H -0.06 0.30 -0.50 -0.55 8.47 7.66 2xylA1 GLN 263 HA -0.02 0.07 0.58 -0.75 4.36 4.24 2xylA1 GLN 263 HB2 -0.06 0.07 0.11 -0.04 2.15 2.24 2xylA1 GLN 263 HB3 -0.03 -0.13 0.06 -0.04 2.02 1.88 2xylA1 GLN 263 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.30 2xylA1 GLN 263 HG3 -0.05 0.21 -0.01 -0.04 2.39 2.49 2xylA1 GLN 263 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.78 2xylA1 GLN 263 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.63 2xylA1 VAL 264 H -0.03 0.50 -0.25 -0.55 8.24 7.91 2xylA1 VAL 264 HA 0.01 0.05 0.88 -0.75 4.13 4.32 2xylA1 VAL 264 HB -0.01 0.07 0.20 -0.04 2.12 2.33 2xylA1 VAL 264 HG13 0.04 -0.07 -0.11 -0.04 0.97 0.79 2xylA1 VAL 264 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.86 2xylA1 THR 265 H 0.02 0.14 0.09 -0.55 8.28 7.98 2xylA1 THR 265 HA 0.03 0.21 0.37 -0.75 4.39 4.24 2xylA1 THR 265 HB 0.03 0.04 0.05 -0.04 4.32 4.39 2xylA1 THR 265 HG23 0.02 0.02 0.05 -0.04 1.22 1.26 2xylA1 ARG 266 H 0.04 -0.02 -0.26 -0.55 8.46 7.67 2xylA1 ARG 266 HA 0.05 0.21 0.62 -0.75 4.34 4.47 2xylA1 ARG 266 HB2 0.07 -0.06 0.09 -0.04 1.90 1.96 2xylA1 ARG 266 HB3 0.08 -0.07 0.24 -0.04 1.80 2.00 2xylA1 ARG 266 HG2 0.05 0.03 -0.01 -0.04 1.67 1.70 2xylA1 ARG 266 HG3 0.05 -0.07 -0.06 -0.04 1.67 1.55 2xylA1 ARG 266 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 2xylA1 ARG 266 HD3 0.08 0.22 0.11 -0.04 3.22 3.59 2xylA1 CYS 267 H 0.04 0.55 -0.37 -0.55 8.50 8.17 2xylA1 CYS 267 HA 0.07 0.09 0.73 -0.75 4.58 4.72 2xylA1 CYS 267 HB2 0.01 -0.14 0.14 -0.04 2.97 2.95 2xylA1 CYS 267 HB3 0.02 0.44 0.27 -0.04 2.97 3.65 2xylA1 GLN 268 H 0.09 0.50 0.42 -0.55 8.47 8.93 2xylA1 GLN 268 HA 0.07 0.19 0.45 -0.75 4.36 4.31 2xylA1 GLN 268 HB2 0.09 -0.09 0.06 -0.04 2.15 2.17 2xylA1 GLN 268 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 2xylA1 GLN 268 HG2 0.09 0.12 0.15 -0.04 2.40 2.72 2xylA1 GLN 268 HG3 0.09 -0.10 -0.01 -0.04 2.39 2.34 2xylA1 GLN 268 HE21 0.05 0.05 0.02 -0.04 6.97 7.05 2xylA1 GLN 268 HE22 0.07 -0.09 0.01 -0.04 7.69 7.64 2xylA1 GLY 269 H 0.09 0.10 -0.03 -0.55 8.43 8.05 2xylA1 GLY 269 HA2 0.20 0.13 0.28 -0.51 4.01 4.10 2xylA1 GLY 269 HA3 0.15 0.12 0.76 -0.51 4.01 4.52 2xylA1 VAL 270 H 0.33 0.72 0.32 -0.55 8.24 9.06 2xylA1 VAL 270 HA 0.13 0.15 1.04 -0.75 4.13 4.69 2xylA1 VAL 270 HB 0.48 0.03 0.11 -0.04 2.12 2.70 2xylA1 VAL 270 HG13 0.23 -0.03 -0.18 -0.04 0.97 0.94 2xylA1 VAL 270 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.82 2xylA1 THR 271 H 0.07 0.67 0.18 -0.55 8.28 8.65 2xylA1 THR 271 HA -0.02 0.14 0.88 -0.75 4.39 4.63 2xylA1 THR 271 HB -0.05 0.08 0.08 -0.04 4.32 4.39 2xylA1 THR 271 HG23 -0.01 -0.05 -0.49 -0.04 1.22 0.62 2xylA1 VAL 272 H 0.01 0.63 0.22 -0.55 8.24 8.54 2xylA1 VAL 272 HA 0.25 0.16 0.76 -0.75 4.13 4.55 2xylA1 VAL 272 HB 0.33 -0.02 0.05 -0.04 2.12 2.44 2xylA1 VAL 272 HG13 0.41 -0.01 -0.06 -0.04 0.97 1.27 2xylA1 VAL 272 HG23 0.22 0.05 0.17 -0.04 0.95 1.36 2xylA1 TRP 273 H 0.41 0.52 -0.10 -0.55 7.97 8.25 2xylA1 TRP 273 HA -0.04 0.06 0.52 -0.75 4.62 4.41 2xylA1 TRP 273 HB2 0.04 0.08 -0.14 -0.04 3.23 3.18 2xylA1 TRP 273 HB3 0.20 -0.08 0.08 -0.04 3.23 3.39 2xylA1 TRP 273 HD1 -0.59 -0.12 0.01 -0.04 7.22 6.48 2xylA1 TRP 273 HE1 -0.56 0.01 -0.03 -0.04 10.20 9.57 2xylA1 TRP 273 HE3 -0.18 0.11 -0.18 -0.04 7.59 7.29 2xylA1 TRP 273 HZ2 -0.24 0.18 0.03 -0.04 7.44 7.37 2xylA1 TRP 273 HZ3 -0.36 0.06 -0.21 -0.04 7.13 6.58 2xylA1 TRP 273 HH2 -0.62 0.09 -0.14 -0.04 7.19 6.48 2xylA1 GLY 274 H -0.08 0.37 0.15 -0.55 8.43 8.32 2xylA1 GLY 274 HA2 -0.07 0.17 0.36 -0.51 4.01 3.96 2xylA1 GLY 274 HA3 0.07 0.13 0.79 -0.51 4.01 4.49 2xylA1 ILE 275 H 0.12 0.05 0.12 -0.55 8.25 7.99 2xylA1 ILE 275 HA 0.19 0.26 0.92 -0.75 4.18 4.80 2xylA1 ILE 275 HB -0.17 -0.09 0.13 -0.04 1.89 1.72 2xylA1 ILE 275 HG12 -0.51 0.10 -0.13 -0.04 1.49 0.91 2xylA1 ILE 275 HG13 -0.29 -0.04 -0.18 -0.04 1.21 0.66 2xylA1 ILE 275 HG23 -0.46 0.01 -0.16 -0.04 0.93 0.28 2xylA1 ILE 275 HD13 -1.21 0.01 -0.06 -0.04 0.88 -0.42 2xylA1 THR 276 H 0.14 0.08 0.15 -0.55 8.28 8.10 2xylA1 THR 276 HA 0.18 0.43 1.05 -0.75 4.39 5.29 2xylA1 THR 276 HB -0.26 0.10 -0.11 -0.04 4.32 4.01 2xylA1 THR 276 HG23 -0.22 -0.03 -0.00 -0.04 1.22 0.93 2xylA1 ASP 277 H 0.05 0.68 0.19 -0.55 8.40 8.77 2xylA1 ASP 277 HA 0.10 -0.01 0.39 -0.75 4.63 4.36 2xylA1 ASP 277 HB2 0.00 -0.11 0.10 -0.04 2.71 2.66 2xylA1 ASP 277 HB3 0.04 -0.02 0.11 -0.04 2.70 2.79 2xylA1 LYS 278 H -0.20 0.06 -0.46 -0.55 8.42 7.26 2xylA1 LYS 278 HA -0.15 0.10 0.40 -0.75 4.32 3.92 2xylA1 LYS 278 HB2 -0.35 -0.05 0.17 -0.04 1.87 1.59 2xylA1 LYS 278 HB3 -0.76 -0.03 0.00 -0.04 1.79 0.96 2xylA1 LYS 278 HG2 -0.82 0.02 -0.10 -0.04 1.46 0.52 2xylA1 LYS 278 HG3 -0.23 0.01 0.11 -0.04 1.46 1.31 2xylA1 LYS 278 HD2 -0.13 0.01 0.03 -0.04 1.69 1.56 2xylA1 LYS 278 HD3 -0.19 0.13 0.10 -0.04 1.68 1.68 2xylA1 LYS 278 HE2 -0.61 -0.07 -0.01 -0.04 2.99 2.27 2xylA1 LYS 278 HE3 -0.56 -0.03 -0.03 -0.04 2.99 2.32 2xylA1 TYR 279 H -0.03 0.29 -0.32 -0.55 8.29 7.67 2xylA1 TYR 279 HA 0.08 0.28 0.91 -0.75 4.56 5.07 2xylA1 TYR 279 HB2 0.12 -0.08 0.05 -0.04 3.06 3.11 2xylA1 TYR 279 HB3 0.09 0.01 0.11 -0.04 2.98 3.14 2xylA1 TYR 279 HD2 0.15 0.04 -0.02 -0.04 7.15 7.28 2xylA1 TYR 279 HE2 0.16 0.02 -0.03 -0.04 6.85 6.95 2xylA1 SER 280 H 0.16 0.11 -0.14 -0.55 8.46 8.04 2xylA1 SER 280 HA 0.34 0.07 0.40 -0.75 4.49 4.54 2xylA1 SER 280 HB2 0.22 -0.04 0.08 -0.04 3.95 4.16 2xylA1 SER 280 HB3 0.17 0.10 0.15 -0.04 3.93 4.31 2xylA1 TRP 281 H 0.81 0.16 0.19 -0.55 7.97 8.58 2xylA1 TRP 281 HA 0.14 0.19 0.48 -0.75 4.62 4.68 2xylA1 TRP 281 HB2 0.18 0.02 0.08 -0.04 3.23 3.47 2xylA1 TRP 281 HB3 0.27 0.05 0.11 -0.04 3.23 3.61 2xylA1 TRP 281 HD1 0.38 -0.08 0.10 -0.04 7.22 7.58 2xylA1 TRP 281 HE1 0.26 0.03 -0.04 -0.04 10.20 10.41 2xylA1 TRP 281 HE3 0.10 0.02 -0.05 -0.04 7.59 7.61 2xylA1 TRP 281 HZ2 -1.16 -0.01 -0.04 -0.04 7.44 6.19 2xylA1 TRP 281 HZ3 -0.04 0.01 -0.05 -0.04 7.13 7.02 2xylA1 TRP 281 HH2 -0.26 -0.02 -0.04 -0.04 7.19 6.82 2xylA1 VAL 282 H 0.06 -0.02 -0.22 -0.55 8.24 7.51 2xylA1 VAL 282 HA -0.58 0.04 0.32 -0.75 4.13 3.14 2xylA1 VAL 282 HB 0.02 -0.06 0.05 -0.04 2.12 2.10 2xylA1 VAL 282 HG13 -0.01 0.07 -0.28 -0.04 0.97 0.70 2xylA1 VAL 282 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2xylA1 PRO 283 HA 0.01 0.27 0.37 -0.51 4.44 4.57 2xylA1 PRO 283 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 2xylA1 PRO 283 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2xylA1 PRO 283 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 2xylA1 PRO 283 HG3 0.03 0.08 0.21 -0.04 2.03 2.32 2xylA1 PRO 283 HD2 0.07 0.37 -0.18 -0.04 3.68 3.90 2xylA1 PRO 283 HD3 0.05 -0.16 0.09 -0.04 3.65 3.58 2xylA1 ASP 284 H -0.02 0.23 -0.48 -0.55 8.40 7.58 2xylA1 ASP 284 HA -0.02 0.09 0.54 -0.75 4.63 4.49 2xylA1 ASP 284 HB2 0.04 0.08 0.03 -0.04 2.71 2.82 2xylA1 ASP 284 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 2xylA1 VAL 285 H -0.26 0.30 -0.05 -0.55 8.24 7.68 2xylA1 VAL 285 HA -0.30 0.12 0.77 -0.75 4.13 3.98 2xylA1 VAL 285 HB -1.10 -0.00 0.09 -0.04 2.12 1.07 2xylA1 VAL 285 HG13 -1.05 -0.02 -0.10 -0.04 0.97 -0.24 2xylA1 VAL 285 HG23 -0.19 0.00 -0.05 -0.04 0.95 0.68 2xylA1 PHE 286 H -0.20 0.82 0.13 -0.55 8.34 8.54 2xylA1 PHE 286 HA -0.12 0.19 0.81 -0.75 4.62 4.75 2xylA1 PHE 286 HB2 -0.18 -0.06 0.05 -0.04 3.15 2.92 2xylA1 PHE 286 HB3 -0.11 0.01 -0.02 -0.04 3.06 2.89 2xylA1 PHE 286 HD2 -0.31 0.01 -0.01 -0.04 7.28 6.93 2xylA1 PHE 286 HE2 -0.50 -0.03 -0.06 -0.04 7.38 6.75 2xylA1 PHE 286 HZ -0.22 -0.05 -0.05 -0.04 7.32 6.96 2xylA1 PRO 287 HA -0.00 0.10 0.42 -0.51 4.44 4.45 2xylA1 PRO 287 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2xylA1 PRO 287 HB3 -0.02 0.06 0.07 -0.04 2.02 2.10 2xylA1 PRO 287 HG2 0.01 -0.02 0.09 -0.04 2.03 2.06 2xylA1 PRO 287 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2xylA1 PRO 287 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 2xylA1 PRO 287 HD3 -0.08 0.24 -0.17 -0.04 3.65 3.60 2xylA1 GLY 288 H 0.01 0.15 0.22 -0.55 8.43 8.27 2xylA1 GLY 288 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2xylA1 GLY 288 HA3 0.01 0.13 0.58 -0.51 4.01 4.23 2xylA1 GLU 289 H 0.03 0.58 -0.14 -0.55 8.60 8.53 2xylA1 GLU 289 HA 0.00 0.16 1.10 -0.75 4.29 4.80 2xylA1 GLU 289 HB2 0.02 0.09 -0.06 -0.04 2.09 2.10 2xylA1 GLU 289 HB3 -0.06 -0.10 -0.04 -0.04 1.99 1.75 2xylA1 GLU 289 HG2 -0.02 -0.02 -0.28 -0.04 2.34 1.98 2xylA1 GLU 289 HG3 0.01 0.08 -0.37 -0.04 2.34 2.01 2xylA1 GLY 290 H 0.00 0.68 0.29 -0.55 8.43 8.86 2xylA1 GLY 290 HA2 0.03 -0.01 0.34 -0.51 4.01 3.85 2xylA1 GLY 290 HA3 0.03 0.08 0.46 -0.51 4.01 4.07 2xylA1 ALA 291 H 0.05 0.19 0.15 -0.55 8.40 8.24 2xylA1 ALA 291 HA 0.06 -0.05 0.31 -0.75 4.34 3.91 2xylA1 ALA 291 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 2xylA1 ALA 292 H 0.12 -0.05 -0.28 -0.55 8.40 7.64 2xylA1 ALA 292 HA 0.14 0.49 0.25 -0.75 4.34 4.47 2xylA1 ALA 292 HB3 0.16 -0.05 -0.21 -0.04 1.41 1.27 2xylA1 LEU 293 H 0.19 -0.09 -0.22 -0.55 8.37 7.70 2xylA1 LEU 293 HA 0.34 0.23 0.58 -0.75 4.35 4.75 2xylA1 LEU 293 HB2 0.22 -0.07 -0.25 -0.04 1.64 1.50 2xylA1 LEU 293 HB3 0.31 0.07 -0.14 -0.04 1.64 1.84 2xylA1 LEU 293 HG 0.28 -0.20 -0.23 -0.04 1.64 1.45 2xylA1 LEU 293 HD13 0.24 0.01 -0.48 -0.04 0.93 0.66 2xylA1 LEU 293 HD23 0.36 0.09 -0.31 -0.04 0.89 0.99 2xylA1 VAL 294 H 0.25 0.22 0.08 -0.55 8.24 8.24 2xylA1 VAL 294 HA -0.21 0.08 0.56 -0.75 4.13 3.80 2xylA1 VAL 294 HB 0.03 0.09 0.08 -0.04 2.12 2.27 2xylA1 VAL 294 HG13 -0.66 -0.03 -0.05 -0.04 0.97 0.19 2xylA1 VAL 294 HG23 -0.27 0.02 -0.04 -0.04 0.95 0.62 2xylA1 TRP 295 H 0.46 0.30 0.06 -0.55 7.97 8.24 2xylA1 TRP 295 HA 0.02 0.28 0.92 -0.75 4.62 5.09 2xylA1 TRP 295 HB2 0.06 0.22 0.03 -0.04 3.23 3.50 2xylA1 TRP 295 HB3 0.02 -0.06 -0.12 -0.04 3.23 3.03 2xylA1 TRP 295 HD1 0.05 0.02 -0.66 -0.04 7.22 6.59 2xylA1 TRP 295 HE1 -0.06 0.06 -0.07 -0.04 10.20 10.09 2xylA1 TRP 295 HE3 0.17 0.09 0.06 -0.04 7.59 7.87 2xylA1 TRP 295 HZ2 0.14 0.04 -0.00 -0.04 7.44 7.58 2xylA1 TRP 295 HZ3 0.29 0.05 -0.01 -0.04 7.13 7.42 2xylA1 TRP 295 HH2 0.00 0.06 -0.00 -0.04 7.19 7.21 2xylA1 ASP 296 H 0.11 0.58 0.20 -0.55 8.40 8.74 2xylA1 ASP 296 HA 0.04 0.10 0.59 -0.75 4.63 4.60 2xylA1 ASP 296 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 2xylA1 ASP 296 HB3 0.02 0.14 0.08 -0.04 2.70 2.90 2xylA1 ALA 297 H -0.03 0.24 0.16 -0.55 8.40 8.22 2xylA1 ALA 297 HA -0.23 -0.07 0.39 -0.75 4.34 3.68 2xylA1 ALA 297 HB3 -0.07 0.06 0.09 -0.04 1.41 1.44 2xylA1 SER 298 H -0.02 -0.05 -0.54 -0.55 8.46 7.30 2xylA1 SER 298 HA 0.04 0.26 0.78 -0.75 4.49 4.80 2xylA1 SER 298 HB2 0.04 -0.07 -0.02 -0.04 3.95 3.86 2xylA1 SER 298 HB3 0.06 0.09 0.10 -0.04 3.93 4.14 2xylA1 TYR 299 H -0.10 0.52 -0.21 -0.55 8.29 7.94 2xylA1 TYR 299 HA 0.17 0.01 0.20 -0.75 4.56 4.19 2xylA1 TYR 299 HB2 0.04 0.26 -0.05 -0.04 3.06 3.26 2xylA1 TYR 299 HB3 0.01 0.02 0.17 -0.04 2.98 3.13 2xylA1 TYR 299 HD2 -0.09 0.06 -0.19 -0.04 7.15 6.89 2xylA1 TYR 299 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 2xylA1 ALA 300 H 0.16 -0.12 -0.18 -0.55 8.40 7.71 2xylA1 ALA 300 HA 0.15 0.23 0.80 -0.75 4.34 4.77 2xylA1 ALA 300 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2xylA1 LYS 301 H -0.04 0.19 0.15 -0.55 8.42 8.16 2xylA1 LYS 301 HA -0.69 0.06 0.52 -0.75 4.32 3.46 2xylA1 LYS 301 HB2 -0.30 0.00 0.13 -0.04 1.87 1.66 2xylA1 LYS 301 HB3 -0.60 0.02 0.09 -0.04 1.79 1.26 2xylA1 LYS 301 HG2 -0.51 0.01 0.04 -0.04 1.46 0.95 2xylA1 LYS 301 HG3 -0.12 -0.01 0.12 -0.04 1.46 1.41 2xylA1 LYS 301 HD2 -0.50 0.00 0.04 -0.04 1.69 1.18 2xylA1 LYS 301 HD3 -1.84 0.00 0.02 -0.04 1.68 -0.18 2xylA1 LYS 301 HE2 -0.13 -0.01 0.04 -0.04 2.99 2.86 2xylA1 LYS 301 HE3 -0.30 0.08 0.03 -0.04 2.99 2.76 2xylA1 LYS 302 H -0.32 0.47 0.42 -0.55 8.42 8.43 2xylA1 LYS 302 HA -0.08 0.18 0.78 -0.75 4.32 4.45 2xylA1 LYS 302 HB2 -0.12 0.02 0.18 -0.04 1.87 1.91 2xylA1 LYS 302 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.87 2xylA1 LYS 302 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.30 2xylA1 LYS 302 HG3 -0.07 0.11 -0.02 -0.04 1.46 1.43 2xylA1 LYS 302 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2xylA1 LYS 302 HD3 0.02 -0.20 -0.14 -0.04 1.68 1.31 2xylA1 LYS 302 HE2 0.02 0.09 -0.33 -0.04 2.99 2.72 2xylA1 LYS 302 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2xylA1 PRO 303 HA -0.04 0.09 0.42 -0.51 4.44 4.39 2xylA1 PRO 303 HB2 -0.02 0.14 0.00 -0.04 2.28 2.36 2xylA1 PRO 303 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2xylA1 PRO 303 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.97 2xylA1 PRO 303 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 2xylA1 PRO 303 HD2 -0.03 0.09 0.20 -0.04 3.68 3.91 2xylA1 PRO 303 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 2xylA1 ALA 304 H -0.10 0.09 -0.45 -0.55 8.40 7.39 2xylA1 ALA 304 HA -0.08 0.07 0.45 -0.75 4.34 4.03 2xylA1 ALA 304 HB3 -0.36 0.02 -0.01 -0.04 1.41 1.02 2xylA1 TYR 305 H -0.14 0.50 -0.14 -0.55 8.29 7.96 2xylA1 TYR 305 HA -0.37 0.03 0.39 -0.75 4.56 3.86 2xylA1 TYR 305 HB2 -0.57 -0.05 0.17 -0.04 3.06 2.58 2xylA1 TYR 305 HB3 -0.28 0.03 0.12 -0.04 2.98 2.81 2xylA1 TYR 305 HD2 -0.62 -0.02 -0.12 -0.04 7.15 6.35 2xylA1 TYR 305 HE2 0.06 0.05 -0.04 -0.04 6.85 6.88 2xylA1 ALA 306 H 0.04 0.19 -0.10 -0.55 8.40 7.98 2xylA1 ALA 306 HA -0.02 0.08 0.36 -0.75 4.34 4.00 2xylA1 ALA 306 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 2xylA1 ALA 307 H -0.09 0.20 -0.44 -0.55 8.40 7.53 2xylA1 ALA 307 HA -0.07 0.05 0.37 -0.75 4.34 3.94 2xylA1 ALA 307 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 2xylA1 VAL 308 H -0.20 0.57 -0.00 -0.55 8.24 8.05 2xylA1 VAL 308 HA -0.22 0.02 0.34 -0.75 4.13 3.52 2xylA1 VAL 308 HB -0.37 0.08 0.17 -0.04 2.12 1.96 2xylA1 VAL 308 HG13 -0.35 -0.00 -0.10 -0.04 0.97 0.48 2xylA1 VAL 308 HG23 -0.13 0.02 0.00 -0.04 0.95 0.80 2xylA1 MET 309 H -0.30 0.47 -0.21 -0.55 8.47 7.89 2xylA1 MET 309 HA -0.15 -0.03 0.29 -0.75 4.52 3.88 2xylA1 MET 309 HB2 -0.35 -0.07 0.01 -0.04 2.15 1.70 2xylA1 MET 309 HB3 -0.15 0.15 0.17 -0.04 2.03 2.17 2xylA1 MET 309 HG2 -0.04 -0.05 -0.07 -0.04 2.63 2.44 2xylA1 MET 309 HG3 -0.06 0.08 -0.28 -0.04 2.56 2.26 2xylA1 MET 309 HE3 0.08 -0.01 -0.27 -0.04 2.10 1.85 2xylA1 GLU 310 H -0.09 0.49 -0.07 -0.55 8.60 8.38 2xylA1 GLU 310 HA -0.04 0.11 0.39 -0.75 4.29 4.00 2xylA1 GLU 310 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 2xylA1 GLU 310 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.91 2xylA1 GLU 310 HG2 -0.07 0.30 0.21 -0.04 2.34 2.75 2xylA1 GLU 310 HG3 -0.06 0.05 -0.04 -0.04 2.34 2.24 2xylA1 ALA 311 H -0.13 0.30 -0.41 -0.55 8.40 7.61 2xylA1 ALA 311 HA -0.11 -0.03 0.44 -0.75 4.34 3.88 2xylA1 ALA 311 HB3 -0.24 -0.04 0.10 -0.04 1.41 1.18 2xylA1 PHE 312 H -0.06 0.33 -0.30 -0.55 8.34 7.75 2xylA1 PHE 312 HA -0.07 0.07 0.22 -0.75 4.62 4.09 2xylA1 PHE 312 HB2 -0.16 0.15 0.04 -0.04 3.15 3.14 2xylA1 PHE 312 HB3 -0.10 0.10 -0.13 -0.04 3.06 2.89 2xylA1 PHE 312 HD2 -0.20 0.05 -0.09 -0.04 7.28 7.00 2xylA1 PHE 312 HE2 -0.38 -0.04 -0.07 -0.04 7.38 6.85 2xylA1 PHE 312 HZ 0.12 -0.06 -0.00 -0.04 7.32 7.34