============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 7 0.840 47.626 28.872 7.640 -99.200 -91.000 TYR 8 0.840 48.759 21.031 8.811 -99.200 -91.000 TYR 9 0.840 51.298 30.975 12.706 -99.200 -91.000 TYR 16 0.840 62.241 28.760 16.829 -99.200 -91.000 TYR 17 0.840 67.951 37.855 15.193 -99.200 -91.000 TYR 18 0.840 67.832 31.137 9.702 -99.200 -91.000 HIS 22 0.900 70.875 34.044 7.494 -99.200 -91.000 HIS 27 0.900 58.378 39.681 12.192 -99.200 -91.000 HIS 33 0.900 48.233 32.500 11.562 -99.200 -91.000 TYR 39 0.840 43.344 40.824 2.815 -99.200 -91.000 TYR 42 0.840 38.986 34.292 11.383 -99.200 -91.000 TYR 48 0.840 43.968 20.555 11.359 -99.200 -91.000 HIS 51 0.900 54.049 16.161 13.912 -99.200 -91.000 TYR 61 0.840 66.915 12.728 1.928 -99.200 -91.000 HIS 62 0.900 67.606 15.523 6.305 -99.200 -91.000 TYR 66 0.840 72.176 17.559 8.686 -99.200 -91.000 PHE 69 1.000 76.285 19.676 13.740 -99.200 -91.000 TYR 81 0.840 79.000 19.119 19.095 -99.200 -91.000 PHE 88 1.000 77.299 16.371 10.251 -99.200 -91.000 PHE 97 1.000 68.367 29.426 14.004 -99.200 -91.000 PHE 101 1.000 65.999 18.344 16.403 -99.200 -91.000 PHE 103 1.000 63.357 27.927 11.514 -99.200 -91.000 TRP 129 1.040 51.447 30.068 3.538 -99.200 -91.000 TRP6 129 1.020 51.725 29.449 1.253 -99.200 -91.000 HIS 134 0.900 64.343 25.164 -3.054 -99.200 -91.000 HIS 135 0.900 68.517 25.841 -1.847 -99.200 -91.000 PHE 144 1.000 70.054 32.003 3.393 -99.200 -91.000 TYR 146 0.840 69.878 25.340 9.725 -99.200 -91.000 TYR 160 0.840 48.361 5.341 2.849 -99.200 -91.000 HIS 161 0.900 48.737 9.951 -2.996 -99.200 -91.000 TYR 166 0.840 59.629 19.968 -5.220 -99.200 -91.000 HIS 172 0.900 68.141 31.060 -4.649 -99.200 -91.000 HIS 173 0.900 68.238 22.394 -9.240 -99.200 -91.000 PHE 181 1.000 61.949 12.140 -3.353 -99.200 -91.000 TYR 182 0.840 69.429 13.526 -11.308 -99.200 -91.000 PHE 192 1.000 58.572 25.676 -14.162 -99.200 -91.000 HIS 193 0.900 66.350 25.916 -11.931 -99.200 -91.000 TYR 195 0.840 72.229 26.556 -14.937 -99.200 -91.000 TYR 198 0.840 70.612 33.639 -8.237 -99.200 -91.000 PHE 199 1.000 72.825 28.055 -2.504 -99.200 -91.000 TYR 215 0.840 64.684 10.632 -21.138 -99.200 -91.000 TYR 216 0.840 59.979 9.091 -15.029 -99.200 -91.000 PHE 220 1.000 61.640 27.235 -19.112 -99.200 -91.000 TYR 231 0.840 57.578 31.568 -13.544 -99.200 -91.000 PHE 235 1.000 53.669 26.785 -13.186 -99.200 -91.000 TYR 246 0.840 55.301 11.362 -12.539 -99.200 -91.000 PHE 268 1.000 63.456 34.282 -11.847 -99.200 -91.000 HIS 275 0.900 55.168 33.049 -6.149 -99.200 -91.000 PHE 285 1.000 46.664 20.262 -14.616 -99.200 -91.000 TYR 297 0.840 65.614 34.992 1.288 -99.200 -91.000 TRP 306 1.040 54.388 32.318 0.500 -99.200 -91.000 TRP6 306 1.020 56.166 32.114 2.044 -99.200 -91.000 TYR 308 0.840 45.924 36.940 -5.122 -99.200 -91.000 TYR 324 0.840 45.984 48.357 12.571 -99.200 -91.000 TYR 327 0.840 53.501 41.471 12.378 -99.200 -91.000 PHE 328 1.000 47.737 49.621 7.585 -99.200 -91.000 TYR 330 0.840 57.336 44.864 9.474 -99.200 -91.000 PHE 331 1.000 52.095 44.076 5.017 -99.200 -91.000 PHE 335 1.000 50.279 52.073 4.614 -99.200 -91.000 HIS 338 0.900 47.012 41.486 -5.936 -99.200 -91.000 TYR 352 0.840 66.689 31.306 -22.073 -99.200 -91.000 PHE 361 1.000 55.814 21.308 -24.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3maxA1 ALA 12 HA -0.00 -0.09 0.11 -0.75 4.34 3.61 3maxA1 ALA 12 HB3 -0.00 -0.05 0.10 -0.04 1.41 1.41 3maxA1 LYS 13 H -0.00 -0.00 0.09 -0.55 8.42 7.95 3maxA1 LYS 13 HA -0.00 0.13 0.64 -0.75 4.32 4.33 3maxA1 LYS 13 HB2 -0.00 -0.09 0.09 -0.04 1.87 1.83 3maxA1 LYS 13 HB3 -0.00 0.10 0.00 -0.04 1.79 1.85 3maxA1 LYS 13 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 3maxA1 LYS 13 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.35 3maxA1 LYS 13 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.58 3maxA1 LYS 13 HD3 -0.01 0.18 0.03 -0.04 1.68 1.84 3maxA1 LYS 13 HE2 -0.01 0.04 0.07 -0.04 2.99 3.05 3maxA1 LYS 13 HE3 -0.01 -0.12 0.04 -0.04 2.99 2.85 3maxA1 LYS 14 H 0.00 0.20 0.15 -0.55 8.42 8.22 3maxA1 LYS 14 HA 0.01 0.17 0.78 -0.75 4.32 4.52 3maxA1 LYS 14 HB2 0.01 0.08 0.05 -0.04 1.87 1.97 3maxA1 LYS 14 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 3maxA1 LYS 14 HG2 0.01 0.11 -0.09 -0.04 1.46 1.45 3maxA1 LYS 14 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 3maxA1 LYS 14 HD2 0.02 -0.11 -0.06 -0.04 1.69 1.49 3maxA1 LYS 14 HD3 0.01 0.11 -0.65 -0.04 1.68 1.11 3maxA1 LYS 14 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 3maxA1 LYS 14 HE3 0.01 0.00 -0.11 -0.04 2.99 2.85 3maxA1 LYS 15 H 0.02 0.13 0.18 -0.55 8.42 8.19 3maxA1 LYS 15 HA 0.02 0.18 0.84 -0.75 4.32 4.61 3maxA1 LYS 15 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 3maxA1 LYS 15 HB3 0.02 -0.15 0.17 -0.04 1.79 1.79 3maxA1 LYS 15 HG2 0.05 -0.08 -0.17 -0.04 1.46 1.21 3maxA1 LYS 15 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 3maxA1 LYS 15 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 3maxA1 LYS 15 HD3 0.03 0.09 -0.02 -0.04 1.68 1.74 3maxA1 LYS 15 HE2 0.08 -0.07 0.01 -0.04 2.99 2.97 3maxA1 LYS 15 HE3 0.06 -0.07 0.01 -0.04 2.99 2.95 3maxA1 VAL 16 H 0.03 0.28 0.24 -0.55 8.24 8.24 3maxA1 VAL 16 HA 0.04 0.23 0.96 -0.75 4.13 4.61 3maxA1 VAL 16 HB 0.03 0.01 0.08 -0.04 2.12 2.20 3maxA1 VAL 16 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.68 3maxA1 VAL 16 HG23 0.02 0.04 -0.30 -0.04 0.95 0.67 3maxA1 CYS 17 H 0.07 0.68 0.38 -0.55 8.50 9.07 3maxA1 CYS 17 HA 0.13 0.23 0.99 -0.75 4.58 5.18 3maxA1 CYS 17 HB2 0.10 0.02 0.18 -0.04 2.97 3.22 3maxA1 CYS 17 HB3 -0.00 -0.06 0.00 -0.04 2.97 2.87 3maxA1 TYR 18 H 0.09 0.67 0.37 -0.55 8.29 8.87 3maxA1 TYR 18 HA -0.05 0.10 0.98 -0.75 4.56 4.84 3maxA1 TYR 18 HB2 -0.02 0.03 -0.18 -0.04 3.06 2.86 3maxA1 TYR 18 HB3 -0.00 0.11 0.04 -0.04 2.98 3.09 3maxA1 TYR 18 HD2 0.04 -0.01 -0.16 -0.04 7.15 6.98 3maxA1 TYR 18 HE2 0.36 -0.05 -0.15 -0.04 6.85 6.97 3maxA1 TYR 19 H -0.22 0.70 0.43 -0.55 8.29 8.65 3maxA1 TYR 19 HA 0.05 0.36 0.98 -0.75 4.56 5.20 3maxA1 TYR 19 HB2 -0.19 -0.04 0.25 -0.04 3.06 3.04 3maxA1 TYR 19 HB3 -0.09 -0.09 0.03 -0.04 2.98 2.80 3maxA1 TYR 19 HD2 -0.06 0.06 -0.14 -0.04 7.15 6.96 3maxA1 TYR 19 HE2 -0.13 0.03 -0.16 -0.04 6.85 6.54 3maxA1 TYR 20 H 0.13 0.81 0.43 -0.55 8.29 9.11 3maxA1 TYR 20 HA -0.07 -0.02 0.71 -0.75 4.56 4.43 3maxA1 TYR 20 HB2 -0.05 0.07 -0.20 -0.04 3.06 2.83 3maxA1 TYR 20 HB3 0.04 0.07 -0.04 -0.04 2.98 3.01 3maxA1 TYR 20 HD2 -0.16 0.02 -0.11 -0.04 7.15 6.86 3maxA1 TYR 20 HE2 -0.04 -0.03 -0.22 -0.04 6.85 6.52 3maxA1 ASP 21 H -0.42 0.18 0.14 -0.55 8.40 7.75 3maxA1 ASP 21 HA -0.23 0.26 0.92 -0.75 4.63 4.82 3maxA1 ASP 21 HB2 -0.10 0.16 0.04 -0.04 2.71 2.77 3maxA1 ASP 21 HB3 -0.14 -0.08 0.14 -0.04 2.70 2.58 3maxA1 GLY 22 H -0.25 0.29 0.07 -0.55 8.43 7.99 3maxA1 GLY 22 HA2 -0.32 0.07 0.28 -0.51 4.01 3.52 3maxA1 GLY 22 HA3 -0.03 0.13 0.29 -0.51 4.01 3.90 3maxA1 ASP 23 H -0.08 0.08 -0.38 -0.55 8.40 7.47 3maxA1 ASP 23 HA -0.00 0.13 0.45 -0.75 4.63 4.46 3maxA1 ASP 23 HB2 0.07 -0.00 -0.05 -0.04 2.71 2.69 3maxA1 ASP 23 HB3 0.06 0.02 -0.04 -0.04 2.70 2.70 3maxA1 ILE 24 H -0.02 0.44 -0.23 -0.55 8.25 7.89 3maxA1 ILE 24 HA 0.46 0.03 0.37 -0.75 4.18 4.29 3maxA1 ILE 24 HB -0.00 0.06 0.16 -0.04 1.89 2.06 3maxA1 ILE 24 HG12 0.16 -0.01 0.03 -0.04 1.49 1.63 3maxA1 ILE 24 HG13 0.37 -0.01 -0.00 -0.04 1.21 1.53 3maxA1 ILE 24 HG23 0.09 0.01 -0.08 -0.04 0.93 0.92 3maxA1 ILE 24 HD13 0.02 -0.00 0.06 -0.04 0.88 0.92 3maxA1 GLY 25 H 0.14 0.26 -0.32 -0.55 8.43 7.96 3maxA1 GLY 25 HA2 0.22 -0.01 -0.02 -0.51 4.01 3.70 3maxA1 GLY 25 HA3 0.20 0.02 0.25 -0.51 4.01 3.97 3maxA1 ASN 26 H 0.03 0.44 -0.53 -0.55 8.53 7.93 3maxA1 ASN 26 HA -0.03 0.14 0.67 -0.75 4.76 4.78 3maxA1 ASN 26 HB2 -0.25 0.13 0.07 -0.04 2.88 2.78 3maxA1 ASN 26 HB3 -0.16 -0.05 0.09 -0.04 2.79 2.63 3maxA1 ASN 26 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 3maxA1 ASN 26 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.64 3maxA1 TYR 27 H 0.16 0.30 -0.14 -0.55 8.29 8.06 3maxA1 TYR 27 HA 0.04 0.10 0.68 -0.75 4.56 4.63 3maxA1 TYR 27 HB2 -0.09 0.03 0.09 -0.04 3.06 3.05 3maxA1 TYR 27 HB3 -0.22 -0.02 -0.03 -0.04 2.98 2.67 3maxA1 TYR 27 HD2 0.26 0.15 0.04 -0.04 7.15 7.56 3maxA1 TYR 27 HE2 0.11 -0.10 -0.13 -0.04 6.85 6.69 3maxA1 TYR 28 H -0.05 0.22 0.12 -0.55 8.29 8.03 3maxA1 TYR 28 HA -0.15 0.13 0.93 -0.75 4.56 4.72 3maxA1 TYR 28 HB2 -0.08 0.14 -0.17 -0.04 3.06 2.91 3maxA1 TYR 28 HB3 -0.08 -0.02 0.15 -0.04 2.98 2.99 3maxA1 TYR 28 HD2 -0.04 0.04 0.03 -0.04 7.15 7.14 3maxA1 TYR 28 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 3maxA1 TYR 29 H -0.30 0.28 0.16 -0.55 8.29 7.88 3maxA1 TYR 29 HA -0.97 0.05 0.43 -0.75 4.56 3.31 3maxA1 TYR 29 HB2 -0.59 0.19 0.17 -0.04 3.06 2.78 3maxA1 TYR 29 HB3 -0.88 0.00 0.07 -0.04 2.98 2.13 3maxA1 TYR 29 HD2 -1.00 -0.00 0.00 -0.04 7.15 6.10 3maxA1 TYR 29 HE2 -0.28 -0.02 0.02 -0.04 6.85 6.53 3maxA1 GLY 30 H -1.44 -0.01 -0.29 -0.55 8.43 6.13 3maxA1 GLY 30 HA2 -0.38 -0.02 0.27 -0.51 4.01 3.37 3maxA1 GLY 30 HA3 -0.19 0.26 0.83 -0.51 4.01 4.41 3maxA1 GLN 31 H 0.01 0.12 0.14 -0.55 8.47 8.19 3maxA1 GLN 31 HA 0.11 0.01 0.39 -0.75 4.36 4.12 3maxA1 GLN 31 HB2 0.11 -0.01 0.15 -0.04 2.15 2.36 3maxA1 GLN 31 HB3 0.04 0.02 0.14 -0.04 2.02 2.19 3maxA1 GLN 31 HG2 0.03 0.05 -0.15 -0.04 2.40 2.29 3maxA1 GLN 31 HG3 0.07 -0.02 0.06 -0.04 2.39 2.46 3maxA1 GLN 31 HE21 0.02 0.01 0.00 -0.04 6.97 6.97 3maxA1 GLN 31 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 3maxA1 GLY 32 H 0.03 0.11 0.16 -0.55 8.43 8.19 3maxA1 GLY 32 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 3maxA1 GLY 32 HA3 -0.02 0.09 0.41 -0.51 4.01 3.98 3maxA1 HIS 33 H -0.02 0.37 -0.65 -0.55 8.41 7.56 3maxA1 HIS 33 HA -0.18 0.09 0.55 -0.75 4.63 4.34 3maxA1 HIS 33 HB2 -0.15 0.09 -0.14 -0.04 3.26 3.03 3maxA1 HIS 33 HB3 -0.22 -0.05 -0.02 -0.04 3.20 2.86 3maxA1 HIS 33 HD2 -0.02 0.08 0.01 -0.04 6.97 6.99 3maxA1 HIS 33 HE1 -2.17 -0.09 0.07 -0.04 7.75 5.52 3maxA1 PRO 34 HA -0.05 0.12 0.43 -0.51 4.44 4.44 3maxA1 PRO 34 HB2 -0.25 -0.10 0.02 -0.04 2.28 1.90 3maxA1 PRO 34 HB3 -0.14 0.06 0.12 -0.04 2.02 2.01 3maxA1 PRO 34 HG2 -0.64 -0.04 0.07 -0.04 2.03 1.38 3maxA1 PRO 34 HG3 -0.30 0.05 0.09 -0.04 2.03 1.82 3maxA1 PRO 34 HD2 -1.29 0.06 0.24 -0.04 3.68 2.65 3maxA1 PRO 34 HD3 -0.40 0.30 0.29 -0.04 3.65 3.81 3maxA1 MET 35 H 0.02 0.10 -0.24 -0.55 8.47 7.81 3maxA1 MET 35 HA 0.10 0.05 0.65 -0.75 4.52 4.57 3maxA1 MET 35 HB2 -0.27 -0.03 0.06 -0.04 2.15 1.87 3maxA1 MET 35 HB3 -1.28 0.02 0.12 -0.04 2.03 0.85 3maxA1 MET 35 HG2 -0.60 0.05 -0.04 -0.04 2.63 2.00 3maxA1 MET 35 HG3 -0.72 -0.03 -0.33 -0.04 2.56 1.44 3maxA1 MET 35 HE3 0.33 -0.01 -0.05 -0.04 2.10 2.33 3maxA1 LYS 36 H -0.01 0.19 0.13 -0.55 8.42 8.18 3maxA1 LYS 36 HA -0.00 0.24 0.95 -0.75 4.32 4.76 3maxA1 LYS 36 HB2 0.04 -0.02 0.19 -0.04 1.87 2.05 3maxA1 LYS 36 HB3 0.12 -0.10 0.11 -0.04 1.79 1.89 3maxA1 LYS 36 HG2 0.09 0.00 -0.04 -0.04 1.46 1.47 3maxA1 LYS 36 HG3 0.01 0.11 -0.68 -0.04 1.46 0.86 3maxA1 LYS 36 HD2 0.06 0.02 0.04 -0.04 1.69 1.76 3maxA1 LYS 36 HD3 0.10 -0.09 0.02 -0.04 1.68 1.67 3maxA1 LYS 36 HE2 0.03 0.09 -0.04 -0.04 2.99 3.03 3maxA1 LYS 36 HE3 0.05 -0.06 0.00 -0.04 2.99 2.94 3maxA1 PRO 37 HA 0.25 0.03 0.42 -0.51 4.44 4.63 3maxA1 PRO 37 HB2 0.25 0.20 0.12 -0.04 2.28 2.81 3maxA1 PRO 37 HB3 0.50 -0.00 0.13 -0.04 2.02 2.60 3maxA1 PRO 37 HG2 -0.14 0.02 -0.08 -0.04 2.03 1.78 3maxA1 PRO 37 HG3 0.09 -0.01 -0.01 -0.04 2.03 2.06 3maxA1 PRO 37 HD2 0.06 0.30 0.27 -0.04 3.68 4.27 3maxA1 PRO 37 HD3 -0.11 0.21 -0.06 -0.04 3.65 3.66 3maxA1 HIS 38 H 0.22 0.21 -0.34 -0.55 8.41 7.95 3maxA1 HIS 38 HA 0.05 -0.03 0.49 -0.75 4.63 4.38 3maxA1 HIS 38 HB2 0.04 0.25 0.16 -0.04 3.26 3.67 3maxA1 HIS 38 HB3 0.02 -0.02 0.06 -0.04 3.20 3.22 3maxA1 HIS 38 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.90 3maxA1 HIS 38 HE1 -0.22 0.01 -0.04 -0.04 7.75 7.46 3maxA1 ARG 39 H 0.01 0.64 -0.25 -0.55 8.46 8.31 3maxA1 ARG 39 HA -0.32 -0.02 0.37 -0.75 4.34 3.62 3maxA1 ARG 39 HB2 -0.16 -0.05 0.05 -0.04 1.90 1.70 3maxA1 ARG 39 HB3 -0.12 -0.02 0.14 -0.04 1.80 1.76 3maxA1 ARG 39 HG2 0.09 0.07 0.07 -0.04 1.67 1.86 3maxA1 ARG 39 HG3 0.14 -0.02 -0.18 -0.04 1.67 1.57 3maxA1 ARG 39 HD2 -0.16 -0.00 0.01 -0.04 3.22 3.02 3maxA1 ARG 39 HD3 -0.03 -0.05 0.11 -0.04 3.22 3.20 3maxA1 ILE 40 H 0.15 0.65 -0.25 -0.55 8.25 8.25 3maxA1 ILE 40 HA 0.32 0.08 0.54 -0.75 4.18 4.37 3maxA1 ILE 40 HB 0.29 0.04 0.04 -0.04 1.89 2.22 3maxA1 ILE 40 HG12 0.27 0.12 0.10 -0.04 1.49 1.94 3maxA1 ILE 40 HG13 0.26 -0.04 0.04 -0.04 1.21 1.43 3maxA1 ILE 40 HG23 0.39 -0.03 -0.07 -0.04 0.93 1.19 3maxA1 ILE 40 HD13 0.45 -0.01 -0.15 -0.04 0.88 1.13 3maxA1 ARG 41 H 0.15 0.27 -0.06 -0.55 8.46 8.27 3maxA1 ARG 41 HA 0.37 0.04 0.48 -0.75 4.34 4.49 3maxA1 ARG 41 HB2 0.27 -0.08 0.13 -0.04 1.90 2.18 3maxA1 ARG 41 HB3 0.10 0.16 0.19 -0.04 1.80 2.21 3maxA1 ARG 41 HG2 0.35 -0.01 -0.15 -0.04 1.67 1.83 3maxA1 ARG 41 HG3 0.37 -0.02 0.04 -0.04 1.67 2.02 3maxA1 ARG 41 HD2 0.30 0.02 -0.01 -0.04 3.22 3.48 3maxA1 ARG 41 HD3 0.25 0.04 0.04 -0.04 3.22 3.51 3maxA1 MET 42 H -0.33 0.49 -0.11 -0.55 8.47 7.98 3maxA1 MET 42 HA -0.37 -0.01 0.36 -0.75 4.52 3.74 3maxA1 MET 42 HB2 -0.36 0.11 0.11 -0.04 2.15 1.96 3maxA1 MET 42 HB3 -0.28 0.01 -0.07 -0.04 2.03 1.65 3maxA1 MET 42 HG2 -1.63 -0.03 -0.03 -0.04 2.63 0.89 3maxA1 MET 42 HG3 -1.43 0.11 -0.04 -0.04 2.56 1.16 3maxA1 MET 42 HE3 -0.61 0.01 -0.12 -0.04 2.10 1.33 3maxA1 THR 43 H 0.02 0.50 -0.23 -0.55 8.28 8.02 3maxA1 THR 43 HA 0.08 0.06 0.46 -0.75 4.39 4.24 3maxA1 THR 43 HB 0.26 0.11 0.16 -0.04 4.32 4.81 3maxA1 THR 43 HG23 0.13 -0.01 -0.15 -0.04 1.22 1.15 3maxA1 HIS 44 H 0.22 0.54 -0.16 -0.55 8.41 8.47 3maxA1 HIS 44 HA 0.06 0.03 0.34 -0.75 4.63 4.30 3maxA1 HIS 44 HB2 -0.49 0.04 0.10 -0.04 3.26 2.87 3maxA1 HIS 44 HB3 -0.23 0.07 0.11 -0.04 3.20 3.12 3maxA1 HIS 44 HD2 -0.13 -0.01 -0.15 -0.04 6.97 6.63 3maxA1 HIS 44 HE1 0.08 0.06 -0.10 -0.04 7.75 7.75 3maxA1 ASN 45 H 0.17 0.69 -0.12 -0.55 8.53 8.71 3maxA1 ASN 45 HA 0.01 0.03 0.43 -0.75 4.76 4.47 3maxA1 ASN 45 HB2 0.32 0.06 0.10 -0.04 2.88 3.32 3maxA1 ASN 45 HB3 0.35 0.03 0.10 -0.04 2.79 3.23 3maxA1 ASN 45 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 3maxA1 ASN 45 HD22 0.09 0.05 0.05 -0.04 7.74 7.88 3maxA1 LEU 46 H 0.11 0.60 -0.18 -0.55 8.37 8.35 3maxA1 LEU 46 HA 0.01 0.03 0.44 -0.75 4.35 4.08 3maxA1 LEU 46 HB2 0.07 -0.05 0.05 -0.04 1.64 1.67 3maxA1 LEU 46 HB3 0.07 0.12 0.15 -0.04 1.64 1.94 3maxA1 LEU 46 HG 0.16 0.01 -0.22 -0.04 1.64 1.55 3maxA1 LEU 46 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 3maxA1 LEU 46 HD23 -0.17 0.01 -0.16 -0.04 0.89 0.53 3maxA1 LEU 47 H 0.05 0.58 -0.06 -0.55 8.37 8.39 3maxA1 LEU 47 HA 0.16 0.07 0.35 -0.75 4.35 4.17 3maxA1 LEU 47 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 3maxA1 LEU 47 HB3 0.08 -0.01 0.10 -0.04 1.64 1.77 3maxA1 LEU 47 HG -0.03 0.12 0.15 -0.04 1.64 1.83 3maxA1 LEU 47 HD13 -0.31 -0.01 -0.20 -0.04 0.93 0.36 3maxA1 LEU 47 HD23 0.30 -0.02 -0.12 -0.04 0.89 1.00 3maxA1 LEU 48 H -0.11 0.53 -0.24 -0.55 8.37 8.00 3maxA1 LEU 48 HA 0.11 -0.09 0.42 -0.75 4.35 4.03 3maxA1 LEU 48 HB2 -0.11 0.12 0.14 -0.04 1.64 1.74 3maxA1 LEU 48 HB3 -0.09 -0.03 -0.01 -0.04 1.64 1.46 3maxA1 LEU 48 HG -0.73 0.22 0.02 -0.04 1.64 1.11 3maxA1 LEU 48 HD13 -0.11 -0.03 -0.04 -0.04 0.93 0.70 3maxA1 LEU 48 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 3maxA1 ASN 49 H 0.01 0.45 -0.17 -0.55 8.53 8.27 3maxA1 ASN 49 HA 0.03 0.04 0.62 -0.75 4.76 4.69 3maxA1 ASN 49 HB2 -0.06 0.07 0.19 -0.04 2.88 3.04 3maxA1 ASN 49 HB3 -0.10 0.05 0.05 -0.04 2.79 2.75 3maxA1 ASN 49 HD21 -0.04 -0.20 0.07 -0.04 7.03 6.83 3maxA1 ASN 49 HD22 -0.02 0.20 0.08 -0.04 7.74 7.95 3maxA1 TYR 50 H 0.14 0.35 -0.21 -0.55 8.29 8.02 3maxA1 TYR 50 HA -0.01 0.12 0.72 -0.75 4.56 4.63 3maxA1 TYR 50 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 3maxA1 TYR 50 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 3maxA1 TYR 50 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.07 3maxA1 TYR 50 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 3maxA1 GLY 51 H 0.10 0.33 -0.60 -0.55 8.43 7.72 3maxA1 GLY 51 HA2 -0.17 0.05 0.32 -0.51 4.01 3.70 3maxA1 GLY 51 HA3 -0.13 0.10 0.42 -0.51 4.01 3.89 3maxA1 LEU 52 H -0.00 0.42 -0.14 -0.55 8.37 8.10 3maxA1 LEU 52 HA -0.12 0.13 0.28 -0.75 4.35 3.89 3maxA1 LEU 52 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.49 3maxA1 LEU 52 HB3 -0.06 0.00 -0.05 -0.04 1.64 1.49 3maxA1 LEU 52 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 3maxA1 LEU 52 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 3maxA1 LEU 52 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.69 3maxA1 TYR 53 H 0.02 0.10 -0.32 -0.55 8.29 7.54 3maxA1 TYR 53 HA -0.12 0.07 0.43 -0.75 4.56 4.19 3maxA1 TYR 53 HB2 -0.07 0.02 0.05 -0.04 3.06 3.02 3maxA1 TYR 53 HB3 -0.12 -0.07 0.04 -0.04 2.98 2.80 3maxA1 TYR 53 HD2 -0.06 -0.02 -0.09 -0.04 7.15 6.95 3maxA1 TYR 53 HE2 -0.03 0.08 0.04 -0.04 6.85 6.90 3maxA1 ARG 54 H -0.60 0.46 -0.34 -0.55 8.46 7.42 3maxA1 ARG 54 HA -0.13 0.02 0.39 -0.75 4.34 3.86 3maxA1 ARG 54 HB2 -0.31 0.20 0.13 -0.04 1.90 1.88 3maxA1 ARG 54 HB3 -0.17 -0.03 0.06 -0.04 1.80 1.62 3maxA1 ARG 54 HG2 -0.26 -0.06 0.04 -0.04 1.67 1.35 3maxA1 ARG 54 HG3 -1.04 -0.02 0.08 -0.04 1.67 0.65 3maxA1 ARG 54 HD2 -0.14 -0.00 0.04 -0.04 3.22 3.08 3maxA1 ARG 54 HD3 -0.12 -0.07 0.03 -0.04 3.22 3.03 3maxA1 LYS 55 H -0.12 0.35 -0.39 -0.55 8.42 7.72 3maxA1 LYS 55 HA -0.05 0.14 0.66 -0.75 4.32 4.32 3maxA1 LYS 55 HB2 -0.05 0.05 -0.02 -0.04 1.87 1.80 3maxA1 LYS 55 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 3maxA1 LYS 55 HG2 -0.11 -0.10 -0.07 -0.04 1.46 1.14 3maxA1 LYS 55 HG3 -0.07 -0.01 -0.03 -0.04 1.46 1.31 3maxA1 LYS 55 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 3maxA1 LYS 55 HD3 -0.07 -0.01 -0.15 -0.04 1.68 1.41 3maxA1 LYS 55 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 3maxA1 LYS 55 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3maxA1 MET 56 H -0.04 0.27 -0.14 -0.55 8.47 8.02 3maxA1 MET 56 HA 0.00 0.18 0.93 -0.75 4.52 4.87 3maxA1 MET 56 HB2 0.02 0.09 0.01 -0.04 2.15 2.23 3maxA1 MET 56 HB3 -0.00 0.04 -0.11 -0.04 2.03 1.91 3maxA1 MET 56 HG2 -0.06 0.19 -0.09 -0.04 2.63 2.63 3maxA1 MET 56 HG3 -0.07 -0.07 -0.22 -0.04 2.56 2.16 3maxA1 MET 56 HE3 -0.54 -0.04 -0.25 -0.04 2.10 1.23 3maxA1 GLU 57 H 0.03 0.52 0.36 -0.55 8.60 8.96 3maxA1 GLU 57 HA -0.08 0.12 0.81 -0.75 4.29 4.38 3maxA1 GLU 57 HB2 0.13 -0.01 0.21 -0.04 2.09 2.38 3maxA1 GLU 57 HB3 -0.26 -0.03 0.02 -0.04 1.99 1.68 3maxA1 GLU 57 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 3maxA1 GLU 57 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 3maxA1 ILE 58 H -0.15 0.20 0.20 -0.55 8.25 7.96 3maxA1 ILE 58 HA 0.11 0.23 1.00 -0.75 4.18 4.77 3maxA1 ILE 58 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 3maxA1 ILE 58 HG12 -0.00 0.01 -0.16 -0.04 1.49 1.30 3maxA1 ILE 58 HG13 0.00 0.17 -0.16 -0.04 1.21 1.18 3maxA1 ILE 58 HG23 0.30 -0.02 -0.13 -0.04 0.93 1.04 3maxA1 ILE 58 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 3maxA1 TYR 59 H -0.00 0.86 0.42 -0.55 8.29 9.01 3maxA1 TYR 59 HA -0.02 0.14 0.92 -0.75 4.56 4.85 3maxA1 TYR 59 HB2 -0.82 -0.02 -0.06 -0.04 3.06 2.11 3maxA1 TYR 59 HB3 -0.02 0.01 -0.11 -0.04 2.98 2.82 3maxA1 TYR 59 HD2 -0.22 -0.01 -0.09 -0.04 7.15 6.79 3maxA1 TYR 59 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.75 3maxA1 ARG 60 H 0.15 0.18 0.15 -0.55 8.46 8.39 3maxA1 ARG 60 HA 0.10 0.32 0.94 -0.75 4.34 4.95 3maxA1 ARG 60 HB2 0.07 -0.01 0.14 -0.04 1.90 2.06 3maxA1 ARG 60 HB3 0.08 -0.02 0.16 -0.04 1.80 1.98 3maxA1 ARG 60 HG2 0.03 0.14 -0.05 -0.04 1.67 1.75 3maxA1 ARG 60 HG3 -0.01 -0.01 0.26 -0.04 1.67 1.87 3maxA1 ARG 60 HD2 0.03 0.01 0.06 -0.04 3.22 3.28 3maxA1 ARG 60 HD3 0.03 0.02 0.00 -0.04 3.22 3.24 3maxA1 PRO 61 HA 0.20 0.09 0.36 -0.51 4.44 4.58 3maxA1 PRO 61 HB2 -0.16 0.07 -0.27 -0.04 2.28 1.88 3maxA1 PRO 61 HB3 0.02 -0.00 -0.16 -0.04 2.02 1.83 3maxA1 PRO 61 HG2 -0.06 0.02 -0.07 -0.04 2.03 1.88 3maxA1 PRO 61 HG3 -0.04 -0.02 -0.07 -0.04 2.03 1.86 3maxA1 PRO 61 HD2 0.02 0.07 -0.13 -0.04 3.68 3.59 3maxA1 PRO 61 HD3 0.14 0.08 -0.01 -0.04 3.65 3.82 3maxA1 HIS 62 H 0.24 0.10 0.08 -0.55 8.41 8.28 3maxA1 HIS 62 HA 0.01 0.11 0.54 -0.75 4.63 4.53 3maxA1 HIS 62 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 3maxA1 HIS 62 HB3 0.01 0.06 0.06 -0.04 3.20 3.28 3maxA1 HIS 62 HD2 -0.03 0.12 -0.51 -0.04 6.97 6.51 3maxA1 HIS 62 HE1 -0.08 0.03 -0.03 -0.04 7.75 7.63 3maxA1 LYS 63 H 0.03 0.14 0.06 -0.55 8.42 8.10 3maxA1 LYS 63 HA -0.19 0.14 0.61 -0.75 4.32 4.13 3maxA1 LYS 63 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 3maxA1 LYS 63 HB3 -0.08 0.05 -0.05 -0.04 1.79 1.67 3maxA1 LYS 63 HG2 -0.10 -0.00 -0.07 -0.04 1.46 1.25 3maxA1 LYS 63 HG3 -0.04 0.02 -0.09 -0.04 1.46 1.30 3maxA1 LYS 63 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 3maxA1 LYS 63 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 3maxA1 LYS 63 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3maxA1 LYS 63 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3maxA1 ALA 64 H -0.29 0.38 0.15 -0.55 8.40 8.10 3maxA1 ALA 64 HA 0.09 0.01 0.30 -0.75 4.34 3.99 3maxA1 ALA 64 HB3 -0.12 -0.00 -0.00 -0.04 1.41 1.24 3maxA1 THR 65 H 0.08 0.07 0.16 -0.55 8.28 8.04 3maxA1 THR 65 HA 0.08 0.24 0.62 -0.75 4.39 4.58 3maxA1 THR 65 HB 0.06 -0.03 0.13 -0.04 4.32 4.45 3maxA1 THR 65 HG23 0.06 0.06 0.03 -0.04 1.22 1.33 3maxA1 ALA 66 H 0.13 0.23 0.11 -0.55 8.40 8.32 3maxA1 ALA 66 HA 0.13 0.07 0.43 -0.75 4.34 4.21 3maxA1 ALA 66 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3maxA1 GLU 67 H 0.05 0.08 -0.21 -0.55 8.60 7.97 3maxA1 GLU 67 HA 0.04 0.13 0.35 -0.75 4.29 4.05 3maxA1 GLU 67 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 3maxA1 GLU 67 HB3 0.03 0.11 -0.15 -0.04 1.99 1.94 3maxA1 GLU 67 HG2 0.02 0.07 -0.02 -0.04 2.34 2.37 3maxA1 GLU 67 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 3maxA1 GLU 68 H 0.06 -0.01 -0.30 -0.55 8.60 7.79 3maxA1 GLU 68 HA 0.05 0.13 0.31 -0.75 4.29 4.03 3maxA1 GLU 68 HB2 0.06 0.05 0.10 -0.04 2.09 2.27 3maxA1 GLU 68 HB3 0.06 0.02 -0.07 -0.04 1.99 1.97 3maxA1 GLU 68 HG2 0.05 0.12 -0.02 -0.04 2.34 2.45 3maxA1 GLU 68 HG3 0.05 -0.06 0.01 -0.04 2.34 2.30 3maxA1 MET 69 H 0.08 0.42 -0.21 -0.55 8.47 8.21 3maxA1 MET 69 HA 0.15 0.01 0.26 -0.75 4.52 4.19 3maxA1 MET 69 HB2 0.10 0.04 0.01 -0.04 2.15 2.27 3maxA1 MET 69 HB3 0.14 -0.05 -0.07 -0.04 2.03 2.01 3maxA1 MET 69 HG2 0.03 -0.07 -0.15 -0.04 2.63 2.40 3maxA1 MET 69 HG3 0.03 0.13 -0.21 -0.04 2.56 2.48 3maxA1 MET 69 HE3 -0.43 0.04 -0.29 -0.04 2.10 1.39 3maxA1 THR 70 H 0.08 0.62 -0.22 -0.55 8.28 8.22 3maxA1 THR 70 HA 0.10 0.19 0.52 -0.75 4.39 4.45 3maxA1 THR 70 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 3maxA1 THR 70 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.06 3maxA1 LYS 71 H 0.08 0.33 -0.64 -0.55 8.42 7.64 3maxA1 LYS 71 HA 0.05 0.07 0.57 -0.75 4.32 4.25 3maxA1 LYS 71 HB2 0.08 0.05 0.05 -0.04 1.87 2.01 3maxA1 LYS 71 HB3 0.06 -0.02 0.03 -0.04 1.79 1.83 3maxA1 LYS 71 HG2 0.05 0.14 0.05 -0.04 1.46 1.66 3maxA1 LYS 71 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 3maxA1 LYS 71 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 3maxA1 LYS 71 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 3maxA1 LYS 71 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.85 3maxA1 LYS 71 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.88 3maxA1 TYR 72 H 0.12 0.24 -0.19 -0.55 8.29 7.91 3maxA1 TYR 72 HA -0.08 0.24 0.75 -0.75 4.56 4.71 3maxA1 TYR 72 HB2 -0.12 0.04 -0.17 -0.04 3.06 2.77 3maxA1 TYR 72 HB3 -0.26 -0.08 0.01 -0.04 2.98 2.60 3maxA1 TYR 72 HD2 -0.50 0.03 -0.06 -0.04 7.15 6.58 3maxA1 TYR 72 HE2 -0.21 0.03 -0.09 -0.04 6.85 6.53 3maxA1 HIS 73 H 0.08 0.39 0.24 -0.55 8.41 8.57 3maxA1 HIS 73 HA -0.23 0.15 0.64 -0.75 4.63 4.44 3maxA1 HIS 73 HB2 0.08 -0.06 -0.06 -0.04 3.26 3.18 3maxA1 HIS 73 HB3 0.20 0.01 0.11 -0.04 3.20 3.48 3maxA1 HIS 73 HD2 0.15 0.07 0.05 -0.04 6.97 7.20 3maxA1 HIS 73 HE1 0.26 0.04 -0.29 -0.04 7.75 7.72 3maxA1 SER 74 H 0.09 0.36 0.23 -0.55 8.46 8.60 3maxA1 SER 74 HA 0.01 0.18 0.47 -0.75 4.49 4.40 3maxA1 SER 74 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 3maxA1 SER 74 HB3 0.01 0.13 0.09 -0.04 3.93 4.12 3maxA1 ASP 75 H 0.03 0.24 0.18 -0.55 8.40 8.29 3maxA1 ASP 75 HA 0.02 0.10 0.43 -0.75 4.63 4.43 3maxA1 ASP 75 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 3maxA1 ASP 75 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 3maxA1 GLU 76 H 0.06 0.10 -0.22 -0.55 8.60 7.99 3maxA1 GLU 76 HA 0.06 0.08 0.30 -0.75 4.29 3.99 3maxA1 GLU 76 HB2 0.20 0.02 0.01 -0.04 2.09 2.29 3maxA1 GLU 76 HB3 0.22 0.05 0.01 -0.04 1.99 2.22 3maxA1 GLU 76 HG2 0.10 0.07 0.01 -0.04 2.34 2.48 3maxA1 GLU 76 HG3 0.07 0.01 -0.00 -0.04 2.34 2.37 3maxA1 TYR 77 H 0.07 0.08 -0.19 -0.55 8.29 7.70 3maxA1 TYR 77 HA -1.13 0.08 0.40 -0.75 4.56 3.16 3maxA1 TYR 77 HB2 -0.19 0.00 0.13 -0.04 3.06 2.96 3maxA1 TYR 77 HB3 -0.10 0.09 0.17 -0.04 2.98 3.10 3maxA1 TYR 77 HD2 -0.52 0.04 -0.02 -0.04 7.15 6.61 3maxA1 TYR 77 HE2 -0.03 0.11 -0.05 -0.04 6.85 6.83 3maxA1 ILE 78 H -0.05 0.54 -0.21 -0.55 8.25 7.98 3maxA1 ILE 78 HA -0.33 0.01 0.35 -0.75 4.18 3.46 3maxA1 ILE 78 HB -0.04 0.10 0.02 -0.04 1.89 1.93 3maxA1 ILE 78 HG12 0.04 0.17 -0.14 -0.04 1.49 1.51 3maxA1 ILE 78 HG13 0.07 0.00 -0.24 -0.04 1.21 1.00 3maxA1 ILE 78 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.75 3maxA1 ILE 78 HD13 -0.22 -0.02 -0.16 -0.04 0.88 0.45 3maxA1 LYS 79 H -0.09 0.66 -0.09 -0.55 8.42 8.34 3maxA1 LYS 79 HA -0.18 -0.01 0.39 -0.75 4.32 3.76 3maxA1 LYS 79 HB2 -0.04 0.04 0.09 -0.04 1.87 1.93 3maxA1 LYS 79 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 3maxA1 LYS 79 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.26 3maxA1 LYS 79 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.35 3maxA1 LYS 79 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 3maxA1 LYS 79 HD3 0.06 0.01 -0.06 -0.04 1.68 1.64 3maxA1 LYS 79 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 3maxA1 LYS 79 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 3maxA1 PHE 80 H -0.03 0.55 -0.26 -0.55 8.34 8.04 3maxA1 PHE 80 HA -0.14 -0.02 0.44 -0.75 4.62 4.14 3maxA1 PHE 80 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 3maxA1 PHE 80 HB3 -0.52 0.19 0.18 -0.04 3.06 2.88 3maxA1 PHE 80 HD2 -0.05 0.03 -0.07 -0.04 7.28 7.14 3maxA1 PHE 80 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.33 3maxA1 PHE 80 HZ 0.11 -0.02 -0.14 -0.04 7.32 7.23 3maxA1 LEU 81 H -0.33 0.57 -0.06 -0.55 8.37 8.00 3maxA1 LEU 81 HA -0.57 0.00 0.41 -0.75 4.35 3.45 3maxA1 LEU 81 HB2 -0.28 0.08 0.07 -0.04 1.64 1.47 3maxA1 LEU 81 HB3 -0.12 -0.11 -0.04 -0.04 1.64 1.34 3maxA1 LEU 81 HG -0.73 0.18 -0.03 -0.04 1.64 1.03 3maxA1 LEU 81 HD13 -0.43 -0.01 -0.16 -0.04 0.93 0.29 3maxA1 LEU 81 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 3maxA1 ARG 82 H -0.54 0.59 -0.24 -0.55 8.46 7.71 3maxA1 ARG 82 HA -1.00 -0.07 0.46 -0.75 4.34 2.98 3maxA1 ARG 82 HB2 -0.43 0.19 0.04 -0.04 1.90 1.66 3maxA1 ARG 82 HB3 -0.51 -0.07 0.01 -0.04 1.80 1.19 3maxA1 ARG 82 HG2 -2.00 -0.10 -0.02 -0.04 1.67 -0.48 3maxA1 ARG 82 HG3 -0.65 0.21 -0.07 -0.04 1.67 1.12 3maxA1 ARG 82 HD2 -0.37 -0.01 -0.01 -0.04 3.22 2.78 3maxA1 ARG 82 HD3 -0.29 -0.13 -0.04 -0.04 3.22 2.72 3maxA1 SER 83 H -0.45 0.33 -0.41 -0.55 8.46 7.39 3maxA1 SER 83 HA -0.23 0.11 0.78 -0.75 4.49 4.39 3maxA1 SER 83 HB2 -0.37 0.02 0.07 -0.04 3.95 3.62 3maxA1 SER 83 HB3 -0.10 -0.10 0.00 -0.04 3.93 3.69 3maxA1 ILE 84 H -0.71 0.50 0.06 -0.55 8.25 7.56 3maxA1 ILE 84 HA -0.61 -0.04 0.36 -0.75 4.18 3.14 3maxA1 ILE 84 HB -1.34 0.03 0.05 -0.04 1.89 0.59 3maxA1 ILE 84 HG12 -0.24 -0.00 -0.11 -0.04 1.49 1.09 3maxA1 ILE 84 HG13 -0.27 -0.04 -0.23 -0.04 1.21 0.63 3maxA1 ILE 84 HG23 -0.77 0.02 0.02 -0.04 0.93 0.16 3maxA1 ILE 84 HD13 -0.13 -0.02 -0.06 -0.04 0.88 0.62 3maxA1 ARG 85 H -0.19 0.16 0.17 -0.55 8.46 8.04 3maxA1 ARG 85 HA -0.16 0.21 0.67 -0.75 4.34 4.30 3maxA1 ARG 85 HB2 -0.07 -0.05 0.04 -0.04 1.90 1.77 3maxA1 ARG 85 HB3 -0.06 -0.08 0.10 -0.04 1.80 1.71 3maxA1 ARG 85 HG2 -0.11 -0.05 -0.00 -0.04 1.67 1.46 3maxA1 ARG 85 HG3 -0.16 0.22 -0.59 -0.04 1.67 1.10 3maxA1 ARG 85 HD2 -0.05 -0.08 -0.01 -0.04 3.22 3.04 3maxA1 ARG 85 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.10 3maxA1 PRO 86 HA -0.01 0.11 0.45 -0.51 4.44 4.48 3maxA1 PRO 86 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 3maxA1 PRO 86 HB3 0.02 0.11 0.08 -0.04 2.02 2.19 3maxA1 PRO 86 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 3maxA1 PRO 86 HG3 -0.01 0.13 -0.22 -0.04 2.03 1.89 3maxA1 PRO 86 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 3maxA1 PRO 86 HD3 -0.09 0.20 -0.05 -0.04 3.65 3.67 3maxA1 ASP 87 H -0.01 0.10 -0.24 -0.55 8.40 7.70 3maxA1 ASP 87 HA 0.02 0.17 0.54 -0.75 4.63 4.60 3maxA1 ASP 87 HB2 0.01 0.06 0.10 -0.04 2.71 2.83 3maxA1 ASP 87 HB3 0.01 0.00 0.07 -0.04 2.70 2.73 3maxA1 ASN 88 H 0.01 0.23 -0.31 -0.55 8.53 7.91 3maxA1 ASN 88 HA 0.07 0.25 0.92 -0.75 4.76 5.24 3maxA1 ASN 88 HB2 0.17 0.00 0.15 -0.04 2.88 3.16 3maxA1 ASN 88 HB3 0.06 0.04 -0.05 -0.04 2.79 2.79 3maxA1 ASN 88 HD21 -0.11 0.52 0.08 -0.04 7.03 7.47 3maxA1 ASN 88 HD22 0.08 -0.02 0.01 -0.04 7.74 7.77 3maxA1 MET 89 H 0.04 0.32 -0.14 -0.55 8.47 8.14 3maxA1 MET 89 HA 0.12 0.03 0.36 -0.75 4.52 4.27 3maxA1 MET 89 HB2 0.05 0.12 0.14 -0.04 2.15 2.42 3maxA1 MET 89 HB3 0.08 0.02 -0.08 -0.04 2.03 2.00 3maxA1 MET 89 HG2 0.06 -0.02 -0.02 -0.04 2.63 2.60 3maxA1 MET 89 HG3 0.01 0.10 -0.02 -0.04 2.56 2.61 3maxA1 MET 89 HE3 0.06 0.00 0.01 -0.04 2.10 2.13 3maxA1 SER 90 H 0.07 0.17 -0.22 -0.55 8.46 7.94 3maxA1 SER 90 HA 0.06 0.07 0.34 -0.75 4.49 4.21 3maxA1 SER 90 HB2 0.03 0.04 0.05 -0.04 3.95 4.02 3maxA1 SER 90 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 3maxA1 GLU 91 H 0.11 0.33 -0.52 -0.55 8.60 7.98 3maxA1 GLU 91 HA -0.01 0.13 0.64 -0.75 4.29 4.31 3maxA1 GLU 91 HB2 -0.03 0.08 0.02 -0.04 2.09 2.12 3maxA1 GLU 91 HB3 -0.09 -0.01 0.10 -0.04 1.99 1.94 3maxA1 GLU 91 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 3maxA1 GLU 91 HG3 0.07 0.00 0.03 -0.04 2.34 2.40 3maxA1 TYR 92 H 0.25 0.45 -0.12 -0.55 8.29 8.32 3maxA1 TYR 92 HA 0.10 0.15 0.76 -0.75 4.56 4.81 3maxA1 TYR 92 HB2 0.14 0.10 0.10 -0.04 3.06 3.36 3maxA1 TYR 92 HB3 0.34 -0.12 0.16 -0.04 2.98 3.32 3maxA1 TYR 92 HD2 0.20 0.07 -0.01 -0.04 7.15 7.37 3maxA1 TYR 92 HE2 0.08 0.01 -0.06 -0.04 6.85 6.85 3maxA1 SER 93 H 0.09 0.28 -0.35 -0.55 8.46 7.94 3maxA1 SER 93 HA 0.11 0.07 0.23 -0.75 4.49 4.15 3maxA1 SER 93 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 3maxA1 SER 93 HB3 0.06 0.12 0.07 -0.04 3.93 4.14 3maxA1 LYS 94 H 0.03 0.13 -0.24 -0.55 8.42 7.78 3maxA1 LYS 94 HA -0.02 0.11 0.52 -0.75 4.32 4.17 3maxA1 LYS 94 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 3maxA1 LYS 94 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 3maxA1 LYS 94 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.36 3maxA1 LYS 94 HG3 -0.09 -0.00 -0.32 -0.04 1.46 1.00 3maxA1 LYS 94 HD2 -0.07 -0.04 0.09 -0.04 1.69 1.63 3maxA1 LYS 94 HD3 -0.05 0.02 0.01 -0.04 1.68 1.63 3maxA1 LYS 94 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 3maxA1 LYS 94 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 3maxA1 GLN 95 H 0.06 0.12 -0.07 -0.55 8.47 8.03 3maxA1 GLN 95 HA -0.30 0.04 0.39 -0.75 4.36 3.73 3maxA1 GLN 95 HB2 0.40 0.11 0.15 -0.04 2.15 2.76 3maxA1 GLN 95 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 3maxA1 GLN 95 HG2 0.37 0.03 0.03 -0.04 2.40 2.79 3maxA1 GLN 95 HG3 0.09 0.01 0.03 -0.04 2.39 2.47 3maxA1 GLN 95 HE21 -0.02 0.02 0.01 -0.04 6.97 6.95 3maxA1 GLN 95 HE22 0.01 0.02 -0.01 -0.04 7.69 7.68 3maxA1 MET 96 H 0.13 0.62 -0.19 -0.55 8.47 8.48 3maxA1 MET 96 HA 0.14 -0.03 0.38 -0.75 4.52 4.26 3maxA1 MET 96 HB2 0.14 0.08 0.05 -0.04 2.15 2.37 3maxA1 MET 96 HB3 0.16 0.22 -0.01 -0.04 2.03 2.36 3maxA1 MET 96 HG2 0.43 -0.07 -0.09 -0.04 2.63 2.86 3maxA1 MET 96 HG3 0.44 0.01 -0.07 -0.04 2.56 2.90 3maxA1 MET 96 HE3 0.13 0.02 -0.11 -0.04 2.10 2.10 3maxA1 GLN 97 H -0.02 0.36 -0.21 -0.55 8.47 8.05 3maxA1 GLN 97 HA -0.01 0.02 0.50 -0.75 4.36 4.11 3maxA1 GLN 97 HB2 -0.06 0.12 0.22 -0.04 2.15 2.38 3maxA1 GLN 97 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 3maxA1 GLN 97 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 3maxA1 GLN 97 HG3 0.01 0.09 0.12 -0.04 2.39 2.57 3maxA1 GLN 97 HE21 0.00 -0.10 -0.09 -0.04 6.97 6.74 3maxA1 GLN 97 HE22 0.02 0.34 -0.03 -0.04 7.69 7.97 3maxA1 ARG 98 H -0.23 0.53 -0.00 -0.55 8.46 8.20 3maxA1 ARG 98 HA -0.24 0.01 0.42 -0.75 4.34 3.78 3maxA1 ARG 98 HB2 -0.39 0.01 0.11 -0.04 1.90 1.59 3maxA1 ARG 98 HB3 -1.06 0.06 0.10 -0.04 1.80 0.86 3maxA1 ARG 98 HG2 -0.42 0.04 0.05 -0.04 1.67 1.29 3maxA1 ARG 98 HG3 -0.30 -0.03 0.04 -0.04 1.67 1.34 3maxA1 ARG 98 HD2 -1.28 0.02 -0.07 -0.04 3.22 1.85 3maxA1 ARG 98 HD3 -0.30 -0.03 -0.02 -0.04 3.22 2.83 3maxA1 PHE 99 H -0.31 0.44 -0.25 -0.55 8.34 7.67 3maxA1 PHE 99 HA -0.14 0.27 0.84 -0.75 4.62 4.83 3maxA1 PHE 99 HB2 -0.33 0.04 0.03 -0.04 3.15 2.85 3maxA1 PHE 99 HB3 0.17 -0.12 0.11 -0.04 3.06 3.18 3maxA1 PHE 99 HD2 -0.91 0.25 -0.02 -0.04 7.28 6.56 3maxA1 PHE 99 HE2 -0.10 -0.06 -0.04 -0.04 7.38 7.14 3maxA1 PHE 99 HZ 0.01 -0.07 -0.17 -0.04 7.32 7.05 3maxA1 ASN 100 H 0.00 0.35 -0.36 -0.55 8.53 7.98 3maxA1 ASN 100 HA 0.05 0.05 0.32 -0.75 4.76 4.43 3maxA1 ASN 100 HB2 0.02 0.03 -0.10 -0.04 2.88 2.79 3maxA1 ASN 100 HB3 0.06 0.21 0.10 -0.04 2.79 3.12 3maxA1 ASN 100 HD21 0.05 -0.24 0.04 -0.04 7.03 6.84 3maxA1 ASN 100 HD22 0.04 0.65 0.15 -0.04 7.74 8.55 3maxA1 VAL 101 H 0.16 0.72 0.08 -0.55 8.24 8.65 3maxA1 VAL 101 HA 0.24 0.18 0.90 -0.75 4.13 4.70 3maxA1 VAL 101 HB 0.46 -0.03 -0.00 -0.04 2.12 2.50 3maxA1 VAL 101 HG13 0.28 0.03 -0.20 -0.04 0.97 1.04 3maxA1 VAL 101 HG23 0.52 0.03 -0.20 -0.04 0.95 1.26 3maxA1 GLY 102 H 0.19 0.57 -0.03 -0.55 8.43 8.61 3maxA1 GLY 102 HA2 0.13 -0.10 0.22 -0.51 4.01 3.74 3maxA1 GLY 102 HA3 0.12 0.21 0.72 -0.51 4.01 4.55 3maxA1 GLU 103 H 0.14 -0.08 -0.33 -0.55 8.60 7.79 3maxA1 GLU 103 HA 0.09 0.24 0.63 -0.75 4.29 4.50 3maxA1 GLU 103 HB2 0.07 0.12 -0.22 -0.04 2.09 2.01 3maxA1 GLU 103 HB3 0.08 -0.12 0.05 -0.04 1.99 1.95 3maxA1 GLU 103 HG2 0.04 0.04 -0.02 -0.04 2.34 2.35 3maxA1 GLU 103 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.26 3maxA1 ASP 104 H 0.10 0.18 0.06 -0.55 8.40 8.19 3maxA1 ASP 104 HA 0.23 0.13 0.45 -0.75 4.63 4.69 3maxA1 ASP 104 HB2 0.08 0.02 0.10 -0.04 2.71 2.86 3maxA1 ASP 104 HB3 0.18 -0.15 -0.05 -0.04 2.70 2.65 3maxA1 CYS 105 H 0.18 -0.05 -0.40 -0.55 8.50 7.69 3maxA1 CYS 105 HA 0.25 0.21 0.68 -0.75 4.58 4.96 3maxA1 CYS 105 HB2 0.11 0.17 0.24 -0.04 2.97 3.45 3maxA1 CYS 105 HB3 -0.24 0.08 -0.02 -0.04 2.97 2.74 3maxA1 PRO 106 HA 0.17 -0.12 0.22 -0.51 4.44 4.20 3maxA1 PRO 106 HB2 0.12 0.12 -0.06 -0.04 2.28 2.42 3maxA1 PRO 106 HB3 0.14 0.10 -0.03 -0.04 2.02 2.19 3maxA1 PRO 106 HG2 0.06 -0.05 -0.04 -0.04 2.03 1.97 3maxA1 PRO 106 HG3 0.07 0.18 0.06 -0.04 2.03 2.30 3maxA1 PRO 106 HD2 0.24 0.04 0.11 -0.04 3.68 4.03 3maxA1 PRO 106 HD3 0.29 0.30 -0.33 -0.04 3.65 3.88 3maxA1 VAL 107 H 0.07 0.14 0.10 -0.55 8.24 8.01 3maxA1 VAL 107 HA -0.21 0.12 0.72 -0.75 4.13 4.01 3maxA1 VAL 107 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 3maxA1 VAL 107 HG13 -0.15 0.02 -0.40 -0.04 0.97 0.40 3maxA1 VAL 107 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 3maxA1 PHE 108 H -0.69 0.21 0.10 -0.55 8.34 7.41 3maxA1 PHE 108 HA -0.07 0.16 0.64 -0.75 4.62 4.59 3maxA1 PHE 108 HB2 -0.09 0.05 0.17 -0.04 3.15 3.24 3maxA1 PHE 108 HB3 -0.18 0.12 -0.04 -0.04 3.06 2.92 3maxA1 PHE 108 HD2 -0.26 0.15 -0.28 -0.04 7.28 6.85 3maxA1 PHE 108 HE2 -0.71 0.02 -0.14 -0.04 7.38 6.51 3maxA1 PHE 108 HZ -0.96 -0.01 -0.08 -0.04 7.32 6.24 3maxA1 ASP 109 H 0.16 0.19 0.16 -0.55 8.40 8.36 3maxA1 ASP 109 HA 0.00 0.01 0.58 -0.75 4.63 4.47 3maxA1 ASP 109 HB2 0.11 0.04 0.19 -0.04 2.71 3.01 3maxA1 ASP 109 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 3maxA1 GLY 110 H -0.01 0.17 0.26 -0.55 8.43 8.31 3maxA1 GLY 110 HA2 0.10 0.00 0.36 -0.51 4.01 3.96 3maxA1 GLY 110 HA3 0.36 0.15 0.45 -0.51 4.01 4.46 3maxA1 LEU 111 H -0.36 0.45 -0.21 -0.55 8.37 7.71 3maxA1 LEU 111 HA -0.94 0.04 0.32 -0.75 4.35 3.01 3maxA1 LEU 111 HB2 -1.34 -0.04 0.15 -0.04 1.64 0.37 3maxA1 LEU 111 HB3 -0.56 0.07 0.18 -0.04 1.64 1.29 3maxA1 LEU 111 HG -0.58 -0.01 -0.27 -0.04 1.64 0.73 3maxA1 LEU 111 HD13 -1.60 -0.01 -0.02 -0.04 0.93 -0.74 3maxA1 LEU 111 HD23 -0.55 0.03 0.01 -0.04 0.89 0.34 3maxA1 PHE 112 H -0.12 0.19 -0.13 -0.55 8.34 7.73 3maxA1 PHE 112 HA -0.26 0.05 0.35 -0.75 4.62 4.01 3maxA1 PHE 112 HB2 -0.26 0.36 0.02 -0.04 3.15 3.22 3maxA1 PHE 112 HB3 -0.17 -0.02 0.04 -0.04 3.06 2.87 3maxA1 PHE 112 HD2 -0.18 0.00 -0.17 -0.04 7.28 6.90 3maxA1 PHE 112 HE2 -0.13 -0.01 -0.09 -0.04 7.38 7.11 3maxA1 PHE 112 HZ -0.09 -0.09 -0.15 -0.04 7.32 6.95 3maxA1 GLU 113 H -0.02 0.10 -0.18 -0.55 8.60 7.95 3maxA1 GLU 113 HA -0.20 0.04 0.45 -0.75 4.29 3.83 3maxA1 GLU 113 HB2 0.13 0.09 0.12 -0.04 2.09 2.39 3maxA1 GLU 113 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.02 3maxA1 GLU 113 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 3maxA1 GLU 113 HG3 0.07 -0.03 0.04 -0.04 2.34 2.39 3maxA1 PHE 114 H -0.30 0.67 -0.13 -0.55 8.34 8.03 3maxA1 PHE 114 HA -0.71 -0.02 0.49 -0.75 4.62 3.62 3maxA1 PHE 114 HB2 -1.12 0.01 0.06 -0.04 3.15 2.05 3maxA1 PHE 114 HB3 -0.36 0.21 0.16 -0.04 3.06 3.03 3maxA1 PHE 114 HD2 -0.12 0.02 -0.01 -0.04 7.28 7.12 3maxA1 PHE 114 HE2 0.31 0.02 0.02 -0.04 7.38 7.69 3maxA1 PHE 114 HZ 0.27 0.01 -0.00 -0.04 7.32 7.56 3maxA1 CYS 115 H -0.25 0.58 -0.08 -0.55 8.50 8.21 3maxA1 CYS 115 HA -0.28 -0.04 0.53 -0.75 4.58 4.03 3maxA1 CYS 115 HB2 -0.48 0.20 0.12 -0.04 2.97 2.76 3maxA1 CYS 115 HB3 -0.23 -0.10 -0.02 -0.04 2.97 2.58 3maxA1 GLN 116 H -0.52 0.62 -0.11 -0.55 8.47 7.91 3maxA1 GLN 116 HA -0.35 0.00 0.46 -0.75 4.36 3.71 3maxA1 GLN 116 HB2 -0.31 0.10 0.18 -0.04 2.15 2.09 3maxA1 GLN 116 HB3 -0.25 -0.18 0.00 -0.04 2.02 1.55 3maxA1 GLN 116 HG2 -0.58 0.21 -0.02 -0.04 2.40 1.97 3maxA1 GLN 116 HG3 -1.18 0.19 -0.03 -0.04 2.39 1.33 3maxA1 GLN 116 HE21 0.07 -0.06 -0.08 -0.04 6.97 6.85 3maxA1 GLN 116 HE22 -0.03 0.33 -0.10 -0.04 7.69 7.85 3maxA1 LEU 117 H -0.29 0.62 -0.11 -0.55 8.37 8.04 3maxA1 LEU 117 HA -0.19 0.11 0.39 -0.75 4.35 3.90 3maxA1 LEU 117 HB2 -0.23 0.09 0.17 -0.04 1.64 1.63 3maxA1 LEU 117 HB3 -0.14 -0.08 -0.03 -0.04 1.64 1.35 3maxA1 LEU 117 HG -0.07 0.15 -0.00 -0.04 1.64 1.68 3maxA1 LEU 117 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.88 3maxA1 LEU 117 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3maxA1 SER 118 H -0.40 0.56 -0.02 -0.55 8.46 8.04 3maxA1 SER 118 HA -0.20 -0.01 0.35 -0.75 4.49 3.87 3maxA1 SER 118 HB2 -0.19 0.08 -0.02 -0.04 3.95 3.78 3maxA1 SER 118 HB3 -0.48 0.04 0.14 -0.04 3.93 3.58 3maxA1 THR 119 H -0.23 0.60 -0.17 -0.55 8.28 7.94 3maxA1 THR 119 HA -0.11 -0.09 0.52 -0.75 4.39 3.95 3maxA1 THR 119 HB -0.18 0.12 0.11 -0.04 4.32 4.33 3maxA1 THR 119 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.93 3maxA1 GLY 120 H -0.27 0.66 -0.07 -0.55 8.43 8.20 3maxA1 GLY 120 HA2 -0.51 -0.08 0.34 -0.51 4.01 3.25 3maxA1 GLY 120 HA3 -0.52 0.44 0.38 -0.51 4.01 3.80 3maxA1 GLY 121 H -0.21 0.39 -0.32 -0.55 8.43 7.74 3maxA1 GLY 121 HA2 -0.34 0.04 0.40 -0.51 4.01 3.59 3maxA1 GLY 121 HA3 -0.19 0.03 0.25 -0.51 4.01 3.59 3maxA1 SER 122 H -0.19 0.33 -0.13 -0.55 8.46 7.92 3maxA1 SER 122 HA -0.20 0.08 0.50 -0.75 4.49 4.12 3maxA1 SER 122 HB2 -0.09 0.09 0.12 -0.04 3.95 4.03 3maxA1 SER 122 HB3 -0.08 0.02 -0.04 -0.04 3.93 3.79 3maxA1 VAL 123 H -0.13 0.49 -0.03 -0.55 8.24 8.02 3maxA1 VAL 123 HA -0.05 0.09 0.43 -0.75 4.13 3.85 3maxA1 VAL 123 HB -0.00 0.01 0.02 -0.04 2.12 2.11 3maxA1 VAL 123 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3maxA1 VAL 123 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.75 3maxA1 ALA 124 H -0.17 0.57 -0.14 -0.55 8.40 8.11 3maxA1 ALA 124 HA -0.07 0.03 0.39 -0.75 4.34 3.94 3maxA1 ALA 124 HB3 -0.21 -0.01 0.06 -0.04 1.41 1.21 3maxA1 GLY 125 H -0.58 0.45 -0.29 -0.55 8.43 7.46 3maxA1 GLY 125 HA2 -0.17 0.03 0.39 -0.51 4.01 3.74 3maxA1 GLY 125 HA3 -0.29 0.05 0.24 -0.51 4.01 3.51 3maxA1 ALA 126 H -0.13 0.50 -0.18 -0.55 8.40 8.05 3maxA1 ALA 126 HA -0.03 0.05 0.42 -0.75 4.34 4.03 3maxA1 ALA 126 HB3 -0.02 0.00 0.08 -0.04 1.41 1.44 3maxA1 VAL 127 H -0.05 0.45 -0.21 -0.55 8.24 7.88 3maxA1 VAL 127 HA 0.02 0.07 0.45 -0.75 4.13 3.92 3maxA1 VAL 127 HB -0.04 0.10 0.13 -0.04 2.12 2.27 3maxA1 VAL 127 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 3maxA1 VAL 127 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 3maxA1 LYS 128 H -0.05 0.48 -0.18 -0.55 8.42 8.12 3maxA1 LYS 128 HA -0.03 0.00 0.31 -0.75 4.32 3.85 3maxA1 LYS 128 HB2 -0.02 0.06 0.08 -0.04 1.87 1.94 3maxA1 LYS 128 HB3 0.01 0.12 0.06 -0.04 1.79 1.94 3maxA1 LYS 128 HG2 -0.02 -0.05 -0.11 -0.04 1.46 1.24 3maxA1 LYS 128 HG3 -0.00 -0.02 -0.27 -0.04 1.46 1.13 3maxA1 LYS 128 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 3maxA1 LYS 128 HD3 -0.20 -0.05 -0.07 -0.04 1.68 1.32 3maxA1 LYS 128 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 3maxA1 LYS 128 HE3 0.02 0.13 -0.18 -0.04 2.99 2.91 3maxA1 LEU 129 H -0.01 0.45 -0.28 -0.55 8.37 7.98 3maxA1 LEU 129 HA 0.01 0.09 0.43 -0.75 4.35 4.12 3maxA1 LEU 129 HB2 0.01 0.06 0.08 -0.04 1.64 1.74 3maxA1 LEU 129 HB3 0.01 0.04 -0.08 -0.04 1.64 1.57 3maxA1 LEU 129 HG -0.00 0.00 -0.14 -0.04 1.64 1.46 3maxA1 LEU 129 HD13 -0.03 -0.03 -0.31 -0.04 0.93 0.52 3maxA1 LEU 129 HD23 0.00 0.01 -0.30 -0.04 0.89 0.56 3maxA1 ASN 130 H 0.03 0.54 -0.11 -0.55 8.53 8.45 3maxA1 ASN 130 HA 0.06 0.06 0.44 -0.75 4.76 4.56 3maxA1 ASN 130 HB2 0.03 0.02 0.21 -0.04 2.88 3.10 3maxA1 ASN 130 HB3 -0.17 -0.05 -0.03 -0.04 2.79 2.50 3maxA1 ASN 130 HD21 0.23 0.31 -0.23 -0.04 7.03 7.30 3maxA1 ASN 130 HD22 0.22 -0.13 -0.11 -0.04 7.74 7.67 3maxA1 ARG 131 H -0.07 0.52 -0.24 -0.55 8.46 8.11 3maxA1 ARG 131 HA -0.18 0.06 0.51 -0.75 4.34 3.97 3maxA1 ARG 131 HB2 -0.05 0.05 0.04 -0.04 1.90 1.89 3maxA1 ARG 131 HB3 -0.06 -0.06 0.09 -0.04 1.80 1.72 3maxA1 ARG 131 HG2 -0.09 -0.04 -0.01 -0.04 1.67 1.49 3maxA1 ARG 131 HG3 -0.08 0.09 0.00 -0.04 1.67 1.65 3maxA1 ARG 131 HD2 -0.03 -0.08 -0.08 -0.04 3.22 2.99 3maxA1 ARG 131 HD3 -0.04 -0.01 -0.11 -0.04 3.22 3.03 3maxA1 GLN 132 H -0.04 0.44 -0.69 -0.55 8.47 7.63 3maxA1 GLN 132 HA -0.01 0.13 0.36 -0.75 4.36 4.10 3maxA1 GLN 132 HB2 -0.04 0.07 -0.03 -0.04 2.15 2.10 3maxA1 GLN 132 HB3 -0.02 -0.07 0.20 -0.04 2.02 2.09 3maxA1 GLN 132 HG2 -0.01 0.03 0.07 -0.04 2.40 2.45 3maxA1 GLN 132 HG3 -0.07 0.16 -0.14 -0.04 2.39 2.30 3maxA1 GLN 132 HE21 -0.04 -0.08 0.03 -0.04 6.97 6.84 3maxA1 GLN 132 HE22 -0.04 0.07 0.05 -0.04 7.69 7.73 3maxA1 GLN 133 H -0.01 0.49 -0.07 -0.55 8.47 8.33 3maxA1 GLN 133 HA 0.00 0.19 0.83 -0.75 4.36 4.64 3maxA1 GLN 133 HB2 -0.01 0.01 0.01 -0.04 2.15 2.12 3maxA1 GLN 133 HB3 0.02 -0.10 0.09 -0.04 2.02 1.99 3maxA1 GLN 133 HG2 -0.00 -0.00 -0.06 -0.04 2.40 2.30 3maxA1 GLN 133 HG3 -0.02 0.22 -0.28 -0.04 2.39 2.27 3maxA1 GLN 133 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.81 3maxA1 GLN 133 HE22 -0.01 0.07 -0.02 -0.04 7.69 7.69 3maxA1 THR 134 H 0.01 0.34 -0.06 -0.55 8.28 8.02 3maxA1 THR 134 HA 0.03 0.06 0.37 -0.75 4.39 4.09 3maxA1 THR 134 HB 0.04 0.01 -0.22 -0.04 4.32 4.12 3maxA1 THR 134 HG23 0.03 -0.03 -0.44 -0.04 1.22 0.74 3maxA1 ASP 135 H 0.02 0.35 0.25 -0.55 8.40 8.48 3maxA1 ASP 135 HA 0.02 0.19 0.89 -0.75 4.63 4.97 3maxA1 ASP 135 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 3maxA1 ASP 135 HB3 0.02 0.08 0.05 -0.04 2.70 2.80 3maxA1 MET 136 H 0.02 0.42 0.33 -0.55 8.47 8.70 3maxA1 MET 136 HA 0.00 0.35 1.03 -0.75 4.52 5.15 3maxA1 MET 136 HB2 0.02 -0.00 0.07 -0.04 2.15 2.19 3maxA1 MET 136 HB3 -0.00 -0.07 0.01 -0.04 2.03 1.93 3maxA1 MET 136 HG2 0.02 0.05 0.07 -0.04 2.63 2.72 3maxA1 MET 136 HG3 0.02 0.00 -0.32 -0.04 2.56 2.22 3maxA1 MET 136 HE3 0.02 0.10 -0.02 -0.04 2.10 2.16 3maxA1 ALA 137 H -0.02 0.62 0.45 -0.55 8.40 8.90 3maxA1 ALA 137 HA 0.08 0.32 0.97 -0.75 4.34 4.95 3maxA1 ALA 137 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 3maxA1 VAL 138 H 0.03 0.62 0.43 -0.55 8.24 8.76 3maxA1 VAL 138 HA -0.42 0.31 1.16 -0.75 4.13 4.42 3maxA1 VAL 138 HB -0.18 -0.06 0.16 -0.04 2.12 2.00 3maxA1 VAL 138 HG13 -1.38 -0.04 -0.12 -0.04 0.97 -0.61 3maxA1 VAL 138 HG23 -0.15 0.03 -0.19 -0.04 0.95 0.60 3maxA1 ASN 139 H -0.49 0.76 0.26 -0.55 8.53 8.51 3maxA1 ASN 139 HA -0.31 0.23 0.87 -0.75 4.76 4.80 3maxA1 ASN 139 HB2 -0.21 0.18 -0.21 -0.04 2.88 2.60 3maxA1 ASN 139 HB3 -0.21 -0.02 0.10 -0.04 2.79 2.62 3maxA1 ASN 139 HD21 -0.14 0.37 0.07 -0.04 7.03 7.28 3maxA1 ASN 139 HD22 -0.15 -0.05 0.01 -0.04 7.74 7.50 3maxA1 TRP 140 H -0.35 0.32 0.07 -0.55 7.97 7.46 3maxA1 TRP 140 HA -0.61 0.07 0.33 -0.75 4.62 3.66 3maxA1 TRP 140 HB2 -0.08 0.02 0.06 -0.04 3.23 3.19 3maxA1 TRP 140 HB3 -0.49 -0.00 0.06 -0.04 3.23 2.77 3maxA1 TRP 140 HD1 0.25 0.00 -0.08 -0.04 7.22 7.36 3maxA1 TRP 140 HE1 0.26 0.10 -0.09 -0.04 10.20 10.44 3maxA1 TRP 140 HE3 -1.24 -0.11 -0.33 -0.04 7.59 5.86 3maxA1 TRP 140 HZ2 0.08 0.07 -0.17 -0.04 7.44 7.38 3maxA1 TRP 140 HZ3 -0.37 0.15 -0.24 -0.04 7.13 6.63 3maxA1 TRP 140 HH2 0.01 0.04 -0.15 -0.04 7.19 7.05 3maxA1 ALA 141 H -0.01 0.11 -0.21 -0.55 8.40 7.75 3maxA1 ALA 141 HA 0.10 0.13 0.68 -0.75 4.34 4.50 3maxA1 ALA 141 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3maxA1 GLY 142 H -0.09 0.32 -0.34 -0.55 8.43 7.78 3maxA1 GLY 142 HA2 -0.05 0.11 0.61 -0.51 4.01 4.17 3maxA1 GLY 142 HA3 -0.07 0.03 0.34 -0.51 4.01 3.80 3maxA1 GLY 143 H 0.00 0.07 0.06 -0.55 8.43 8.02 3maxA1 GLY 143 HA2 0.06 0.03 0.22 -0.51 4.01 3.80 3maxA1 GLY 143 HA3 0.04 0.39 0.31 -0.51 4.01 4.24 3maxA1 LEU 144 H 0.06 0.00 -0.05 -0.55 8.37 7.84 3maxA1 LEU 144 HA 0.14 0.17 0.52 -0.75 4.35 4.43 3maxA1 LEU 144 HB2 0.12 -0.05 0.29 -0.04 1.64 1.96 3maxA1 LEU 144 HB3 0.19 -0.07 0.14 -0.04 1.64 1.86 3maxA1 LEU 144 HG 0.22 0.09 -0.06 -0.04 1.64 1.85 3maxA1 LEU 144 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 3maxA1 LEU 144 HD23 0.20 -0.01 0.12 -0.04 0.89 1.16 3maxA1 HIS 145 H 0.08 0.44 0.13 -0.55 8.41 8.52 3maxA1 HIS 145 HA -0.00 0.04 -0.04 -0.75 4.63 3.88 3maxA1 HIS 145 HB2 0.01 -0.08 0.05 -0.04 3.26 3.20 3maxA1 HIS 145 HB3 0.11 0.05 -0.02 -0.04 3.20 3.30 3maxA1 HIS 145 HD2 -0.56 -0.11 0.01 -0.04 6.97 6.26 3maxA1 HIS 145 HE1 0.18 0.27 -0.18 -0.04 7.75 7.97 3maxA1 HIS 146 H 0.21 0.08 -0.37 -0.55 8.41 7.79 3maxA1 HIS 146 HA -0.02 -0.06 0.51 -0.75 4.63 4.31 3maxA1 HIS 146 HB2 0.14 0.17 -0.14 -0.04 3.26 3.40 3maxA1 HIS 146 HB3 0.12 -0.02 -0.18 -0.04 3.20 3.09 3maxA1 HIS 146 HD2 0.10 0.24 0.03 -0.04 6.97 7.29 3maxA1 HIS 146 HE1 0.04 0.13 -0.10 -0.04 7.75 7.78 3maxA1 ALA 147 H 0.21 0.07 -0.24 -0.55 8.40 7.90 3maxA1 ALA 147 HA 0.18 0.15 0.39 -0.75 4.34 4.30 3maxA1 ALA 147 HB3 0.28 -0.00 -0.46 -0.04 1.41 1.19 3maxA1 LYS 148 H 0.12 0.65 0.24 -0.55 8.42 8.87 3maxA1 LYS 148 HA 0.15 0.18 0.71 -0.75 4.32 4.61 3maxA1 LYS 148 HB2 -0.03 -0.03 0.00 -0.04 1.87 1.78 3maxA1 LYS 148 HB3 0.00 -0.08 0.08 -0.04 1.79 1.76 3maxA1 LYS 148 HG2 0.05 0.12 -0.08 -0.04 1.46 1.51 3maxA1 LYS 148 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.33 3maxA1 LYS 148 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 3maxA1 LYS 148 HD3 0.05 0.04 -0.39 -0.04 1.68 1.33 3maxA1 LYS 148 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.81 3maxA1 LYS 148 HE3 -0.03 -0.09 -0.26 -0.04 2.99 2.57 3maxA1 LYS 149 H -0.03 0.19 0.11 -0.55 8.42 8.14 3maxA1 LYS 149 HA -0.63 0.08 0.19 -0.75 4.32 3.21 3maxA1 LYS 149 HB2 -0.50 0.07 0.12 -0.04 1.87 1.52 3maxA1 LYS 149 HB3 -0.19 -0.05 0.11 -0.04 1.79 1.63 3maxA1 LYS 149 HG2 -0.19 -0.17 -0.10 -0.04 1.46 0.95 3maxA1 LYS 149 HG3 -0.60 0.32 0.14 -0.04 1.46 1.29 3maxA1 LYS 149 HD2 -0.31 0.07 0.03 -0.04 1.69 1.44 3maxA1 LYS 149 HD3 -0.15 -0.06 0.00 -0.04 1.68 1.43 3maxA1 LYS 149 HE2 -0.10 -0.16 -0.04 -0.04 2.99 2.65 3maxA1 LYS 149 HE3 -0.19 0.23 -0.06 -0.04 2.99 2.93 3maxA1 SER 150 H -0.11 0.07 -0.27 -0.55 8.46 7.61 3maxA1 SER 150 HA -0.23 0.11 0.96 -0.75 4.49 4.58 3maxA1 SER 150 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 3maxA1 SER 150 HB3 0.11 0.04 0.21 -0.04 3.93 4.25 3maxA1 GLU 151 H -0.48 0.42 -0.18 -0.55 8.60 7.82 3maxA1 GLU 151 HA -0.28 0.17 0.81 -0.75 4.29 4.24 3maxA1 GLU 151 HB2 -0.09 0.09 -0.39 -0.04 2.09 1.67 3maxA1 GLU 151 HB3 -0.08 -0.18 -0.11 -0.04 1.99 1.58 3maxA1 GLU 151 HG2 -0.01 0.48 -0.17 -0.04 2.34 2.59 3maxA1 GLU 151 HG3 -0.02 0.03 -0.12 -0.04 2.34 2.19 3maxA1 ALA 152 H 0.08 0.69 0.26 -0.55 8.40 8.89 3maxA1 ALA 152 HA 0.15 0.07 0.81 -0.75 4.34 4.62 3maxA1 ALA 152 HB3 0.13 0.03 0.07 -0.04 1.41 1.59 3maxA1 SER 153 H 0.05 0.56 0.19 -0.55 8.46 8.71 3maxA1 SER 153 HA 0.05 0.05 0.36 -0.75 4.49 4.20 3maxA1 SER 153 HB2 0.06 0.20 -0.05 -0.04 3.95 4.12 3maxA1 SER 153 HB3 0.12 0.14 -0.26 -0.04 3.93 3.89 3maxA1 GLY 154 H -0.10 0.19 0.08 -0.55 8.43 8.06 3maxA1 GLY 154 HA2 -0.93 0.06 0.30 -0.51 4.01 2.93 3maxA1 GLY 154 HA3 -0.61 0.03 0.26 -0.51 4.01 3.18 3maxA1 PHE 155 H 0.14 0.07 -0.30 -0.55 8.34 7.69 3maxA1 PHE 155 HA 0.16 0.14 0.24 -0.75 4.62 4.40 3maxA1 PHE 155 HB2 0.19 0.07 0.19 -0.04 3.15 3.55 3maxA1 PHE 155 HB3 0.17 -0.02 0.16 -0.04 3.06 3.33 3maxA1 PHE 155 HD2 0.17 0.08 -0.04 -0.04 7.28 7.46 3maxA1 PHE 155 HE2 -0.42 -0.04 -0.01 -0.04 7.38 6.87 3maxA1 PHE 155 HZ -0.40 0.03 -0.00 -0.04 7.32 6.90 3maxA1 CYS 156 H 0.11 0.57 -0.46 -0.55 8.50 8.16 3maxA1 CYS 156 HA 0.29 0.12 0.68 -0.75 4.58 4.91 3maxA1 CYS 156 HB2 0.22 0.11 -0.05 -0.04 2.97 3.21 3maxA1 CYS 156 HB3 0.22 -0.01 -0.10 -0.04 2.97 3.04 3maxA1 TYR 157 H 0.39 0.05 0.16 -0.55 8.29 8.33 3maxA1 TYR 157 HA 0.26 0.21 0.97 -0.75 4.56 5.24 3maxA1 TYR 157 HB2 0.07 -0.05 0.04 -0.04 3.06 3.09 3maxA1 TYR 157 HB3 0.07 0.04 -0.04 -0.04 2.98 3.01 3maxA1 TYR 157 HD2 0.23 -0.02 -0.06 -0.04 7.15 7.26 3maxA1 TYR 157 HE2 0.19 0.10 -0.14 -0.04 6.85 6.95 3maxA1 VAL 158 H 0.22 0.06 0.17 -0.55 8.24 8.14 3maxA1 VAL 158 HA -0.09 0.27 0.79 -0.75 4.13 4.34 3maxA1 VAL 158 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 3maxA1 VAL 158 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.77 3maxA1 VAL 158 HG23 -0.15 0.02 -0.22 -0.04 0.95 0.56 3maxA1 ASN 159 H 0.82 0.30 -0.05 -0.55 8.53 9.06 3maxA1 ASN 159 HA 0.17 0.17 0.71 -0.75 4.76 5.05 3maxA1 ASN 159 HB2 0.28 0.20 -0.12 -0.04 2.88 3.20 3maxA1 ASN 159 HB3 0.10 -0.00 0.07 -0.04 2.79 2.92 3maxA1 ASN 159 HD21 -0.01 -0.10 -0.26 -0.04 7.03 6.62 3maxA1 ASN 159 HD22 0.08 0.71 -0.15 -0.04 7.74 8.34 3maxA1 ASP 160 H 0.07 0.30 0.14 -0.55 8.40 8.37 3maxA1 ASP 160 HA 0.02 0.13 0.28 -0.75 4.63 4.31 3maxA1 ASP 160 HB2 -0.05 0.09 0.10 -0.04 2.71 2.81 3maxA1 ASP 160 HB3 -0.03 0.08 0.00 -0.04 2.70 2.71 3maxA1 ILE 161 H 0.03 0.02 -0.35 -0.55 8.25 7.40 3maxA1 ILE 161 HA -0.00 0.13 0.26 -0.75 4.18 3.81 3maxA1 ILE 161 HB -0.06 0.00 -0.12 -0.04 1.89 1.67 3maxA1 ILE 161 HG12 0.08 0.09 -0.07 -0.04 1.49 1.55 3maxA1 ILE 161 HG13 0.05 -0.25 -0.09 -0.04 1.21 0.87 3maxA1 ILE 161 HG23 -0.17 0.05 -0.21 -0.04 0.93 0.57 3maxA1 ILE 161 HD13 0.14 0.03 -0.23 -0.04 0.88 0.78 3maxA1 VAL 162 H -0.06 0.08 -0.27 -0.55 8.24 7.44 3maxA1 VAL 162 HA 0.10 0.13 0.36 -0.75 4.13 3.97 3maxA1 VAL 162 HB -0.36 0.02 0.01 -0.04 2.12 1.75 3maxA1 VAL 162 HG13 -1.08 0.03 -0.15 -0.04 0.97 -0.27 3maxA1 VAL 162 HG23 -0.42 0.01 -0.09 -0.04 0.95 0.41 3maxA1 LEU 163 H -0.00 0.30 -0.31 -0.55 8.37 7.82 3maxA1 LEU 163 HA 0.04 0.12 0.38 -0.75 4.35 4.14 3maxA1 LEU 163 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 3maxA1 LEU 163 HB3 0.04 0.01 -0.08 -0.04 1.64 1.57 3maxA1 LEU 163 HG 0.10 0.12 -0.03 -0.04 1.64 1.79 3maxA1 LEU 163 HD13 0.15 -0.05 -0.19 -0.04 0.93 0.80 3maxA1 LEU 163 HD23 0.12 0.08 -0.04 -0.04 0.89 1.01 3maxA1 ALA 164 H -0.00 0.51 -0.17 -0.55 8.40 8.20 3maxA1 ALA 164 HA -0.01 0.03 0.36 -0.75 4.34 3.96 3maxA1 ALA 164 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.26 3maxA1 ILE 165 H 0.02 0.48 -0.24 -0.55 8.25 7.96 3maxA1 ILE 165 HA -0.04 0.05 0.39 -0.75 4.18 3.83 3maxA1 ILE 165 HB 0.06 0.03 0.08 -0.04 1.89 2.01 3maxA1 ILE 165 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 3maxA1 ILE 165 HG13 -0.02 -0.00 -0.03 -0.04 1.21 1.11 3maxA1 ILE 165 HG23 -0.53 0.02 -0.20 -0.04 0.93 0.18 3maxA1 ILE 165 HD13 -0.14 -0.03 -0.16 -0.04 0.88 0.51 3maxA1 LEU 166 H 0.10 0.55 -0.17 -0.55 8.37 8.31 3maxA1 LEU 166 HA 0.08 0.05 0.40 -0.75 4.35 4.12 3maxA1 LEU 166 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 3maxA1 LEU 166 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.61 3maxA1 LEU 166 HG 0.19 0.09 0.01 -0.04 1.64 1.89 3maxA1 LEU 166 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 3maxA1 LEU 166 HD23 0.17 -0.00 -0.03 -0.04 0.89 0.99 3maxA1 GLU 167 H 0.03 0.34 -0.38 -0.55 8.60 8.05 3maxA1 GLU 167 HA 0.04 0.02 0.41 -0.75 4.29 4.00 3maxA1 GLU 167 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 3maxA1 GLU 167 HB3 0.02 0.15 0.14 -0.04 1.99 2.26 3maxA1 GLU 167 HG2 0.02 -0.06 -0.13 -0.04 2.34 2.13 3maxA1 GLU 167 HG3 0.08 0.09 -0.40 -0.04 2.34 2.06 3maxA1 LEU 168 H 0.03 0.43 -0.12 -0.55 8.37 8.17 3maxA1 LEU 168 HA 0.19 0.04 0.35 -0.75 4.35 4.18 3maxA1 LEU 168 HB2 -0.01 0.08 0.10 -0.04 1.64 1.78 3maxA1 LEU 168 HB3 0.00 -0.00 -0.05 -0.04 1.64 1.55 3maxA1 LEU 168 HG 0.00 0.07 0.02 -0.04 1.64 1.69 3maxA1 LEU 168 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.62 3maxA1 LEU 168 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.79 3maxA1 LEU 169 H 0.02 0.51 -0.29 -0.55 8.37 8.07 3maxA1 LEU 169 HA 0.04 0.24 0.39 -0.75 4.35 4.27 3maxA1 LEU 169 HB2 0.00 0.07 0.06 -0.04 1.64 1.74 3maxA1 LEU 169 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 3maxA1 LEU 169 HG -0.09 0.07 -0.06 -0.04 1.64 1.53 3maxA1 LEU 169 HD13 -0.07 -0.06 -0.13 -0.04 0.93 0.64 3maxA1 LEU 169 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 3maxA1 LYS 170 H 0.00 0.37 -0.61 -0.55 8.42 7.63 3maxA1 LYS 170 HA -0.18 -0.00 0.50 -0.75 4.32 3.88 3maxA1 LYS 170 HB2 -0.09 0.20 0.10 -0.04 1.87 2.03 3maxA1 LYS 170 HB3 -0.51 -0.10 0.02 -0.04 1.79 1.17 3maxA1 LYS 170 HG2 -0.10 -0.08 0.03 -0.04 1.46 1.27 3maxA1 LYS 170 HG3 -0.03 0.18 0.09 -0.04 1.46 1.66 3maxA1 LYS 170 HD2 0.03 0.04 0.05 -0.04 1.69 1.77 3maxA1 LYS 170 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 3maxA1 LYS 170 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3maxA1 LYS 170 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 3maxA1 TYR 171 H 0.06 0.46 -0.17 -0.55 8.29 8.09 3maxA1 TYR 171 HA -0.12 0.16 0.91 -0.75 4.56 4.76 3maxA1 TYR 171 HB2 -0.16 0.03 0.06 -0.04 3.06 2.95 3maxA1 TYR 171 HB3 -0.30 0.01 0.13 -0.04 2.98 2.78 3maxA1 TYR 171 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.07 3maxA1 TYR 171 HE2 -0.02 -0.07 -0.04 -0.04 6.85 6.67 3maxA1 HIS 172 H 0.07 0.26 0.05 -0.55 8.41 8.25 3maxA1 HIS 172 HA 0.02 0.12 0.90 -0.75 4.63 4.91 3maxA1 HIS 172 HB2 0.00 -0.01 -0.15 -0.04 3.26 3.07 3maxA1 HIS 172 HB3 -0.01 -0.02 -0.14 -0.04 3.20 2.99 3maxA1 HIS 172 HD2 0.07 0.11 0.06 -0.04 6.97 7.16 3maxA1 HIS 172 HE1 0.01 0.08 0.00 -0.04 7.75 7.80 3maxA1 GLN 173 H 0.02 0.15 0.15 -0.55 8.47 8.24 3maxA1 GLN 173 HA -0.02 0.09 0.40 -0.75 4.36 4.07 3maxA1 GLN 173 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.17 3maxA1 GLN 173 HB3 -0.04 0.02 0.16 -0.04 2.02 2.12 3maxA1 GLN 173 HG2 -0.04 -0.01 0.00 -0.04 2.40 2.31 3maxA1 GLN 173 HG3 -0.06 0.06 -0.17 -0.04 2.39 2.19 3maxA1 GLN 173 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.87 3maxA1 GLN 173 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 3maxA1 ARG 174 H -0.02 0.04 0.00 -0.55 8.46 7.92 3maxA1 ARG 174 HA -0.02 0.32 0.93 -0.75 4.34 4.81 3maxA1 ARG 174 HB2 -0.29 -0.03 0.14 -0.04 1.90 1.69 3maxA1 ARG 174 HB3 -0.72 0.02 -0.11 -0.04 1.80 0.95 3maxA1 ARG 174 HG2 -0.20 0.13 0.01 -0.04 1.67 1.56 3maxA1 ARG 174 HG3 -0.17 -0.17 -0.26 -0.04 1.67 1.03 3maxA1 ARG 174 HD2 -0.90 0.12 -0.01 -0.04 3.22 2.39 3maxA1 ARG 174 HD3 -0.21 -0.11 -0.01 -0.04 3.22 2.84 3maxA1 VAL 175 H 0.07 0.81 0.31 -0.55 8.24 8.88 3maxA1 VAL 175 HA -0.00 0.18 1.00 -0.75 4.13 4.56 3maxA1 VAL 175 HB -0.11 0.02 0.09 -0.04 2.12 2.07 3maxA1 VAL 175 HG13 -0.05 -0.05 -0.29 -0.04 0.97 0.54 3maxA1 VAL 175 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 3maxA1 LEU 176 H 0.06 0.69 0.38 -0.55 8.37 8.95 3maxA1 LEU 176 HA 0.11 0.22 1.07 -0.75 4.35 5.00 3maxA1 LEU 176 HB2 0.25 0.05 -0.02 -0.04 1.64 1.88 3maxA1 LEU 176 HB3 0.08 0.03 0.16 -0.04 1.64 1.86 3maxA1 LEU 176 HG 0.03 -0.09 -0.38 -0.04 1.64 1.16 3maxA1 LEU 176 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.82 3maxA1 LEU 176 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 3maxA1 TYR 177 H 0.13 0.83 0.40 -0.55 8.29 9.10 3maxA1 TYR 177 HA 0.04 0.24 1.10 -0.75 4.56 5.18 3maxA1 TYR 177 HB2 -0.00 -0.01 -0.05 -0.04 3.06 2.96 3maxA1 TYR 177 HB3 0.03 0.07 0.14 -0.04 2.98 3.18 3maxA1 TYR 177 HD2 0.07 0.02 -0.07 -0.04 7.15 7.12 3maxA1 TYR 177 HE2 0.10 -0.09 -0.10 -0.04 6.85 6.72 3maxA1 ILE 178 H -0.30 0.69 0.47 -0.55 8.25 8.56 3maxA1 ILE 178 HA -0.07 0.31 1.03 -0.75 4.18 4.69 3maxA1 ILE 178 HB 0.07 -0.05 0.10 -0.04 1.89 1.96 3maxA1 ILE 178 HG12 0.05 0.05 -0.14 -0.04 1.49 1.41 3maxA1 ILE 178 HG13 0.02 -0.05 -0.50 -0.04 1.21 0.64 3maxA1 ILE 178 HG23 0.41 -0.01 -0.10 -0.04 0.93 1.18 3maxA1 ILE 178 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 3maxA1 ASP 179 H 0.15 0.53 0.33 -0.55 8.40 8.86 3maxA1 ASP 179 HA 0.01 0.04 1.01 -0.75 4.63 4.94 3maxA1 ASP 179 HB2 -0.22 0.00 -0.12 -0.04 2.71 2.32 3maxA1 ASP 179 HB3 0.20 0.03 0.29 -0.04 2.70 3.17 3maxA1 ILE 180 H 0.17 0.60 0.34 -0.55 8.25 8.81 3maxA1 ILE 180 HA 0.39 0.32 1.05 -0.75 4.18 5.18 3maxA1 ILE 180 HB -0.06 -0.05 0.14 -0.04 1.89 1.88 3maxA1 ILE 180 HG12 0.03 0.23 0.14 -0.04 1.49 1.85 3maxA1 ILE 180 HG13 -0.04 -0.05 -0.17 -0.04 1.21 0.91 3maxA1 ILE 180 HG23 0.07 0.00 -0.13 -0.04 0.93 0.82 3maxA1 ILE 180 HD13 -0.55 -0.02 -0.06 -0.04 0.88 0.21 3maxA1 ASP 181 H 0.25 -0.03 -0.00 -0.55 8.40 8.07 3maxA1 ASP 181 HA 0.24 -0.01 0.53 -0.75 4.63 4.64 3maxA1 ASP 181 HB2 0.13 -0.05 0.16 -0.04 2.71 2.91 3maxA1 ASP 181 HB3 0.43 0.30 0.02 -0.04 2.70 3.41 3maxA1 ILE 182 H 0.13 -0.12 -0.02 -0.55 8.25 7.69 3maxA1 ILE 182 HA -0.09 0.20 0.36 -0.75 4.18 3.90 3maxA1 ILE 182 HB -0.24 -0.01 -0.28 -0.04 1.89 1.32 3maxA1 ILE 182 HG12 -0.63 0.01 0.04 -0.04 1.49 0.88 3maxA1 ILE 182 HG13 -2.03 0.07 0.05 -0.04 1.21 -0.75 3maxA1 ILE 182 HG23 -0.32 -0.03 -0.16 -0.04 0.93 0.38 3maxA1 ILE 182 HD13 -0.46 0.05 0.08 -0.04 0.88 0.51 3maxA1 HIS 183 H 0.35 -0.14 -0.38 -0.55 8.41 7.69 3maxA1 HIS 183 HA 0.39 0.27 0.76 -0.75 4.63 5.30 3maxA1 HIS 183 HB2 0.53 -0.13 -0.05 -0.04 3.26 3.57 3maxA1 HIS 183 HB3 0.47 0.11 -0.03 -0.04 3.20 3.71 3maxA1 HIS 183 HD2 0.37 -0.15 -0.03 -0.04 6.97 7.12 3maxA1 HIS 183 HE1 -0.26 0.04 -0.06 -0.04 7.75 7.43 3maxA1 HIS 184 H 0.32 0.24 0.12 -0.55 8.41 8.55 3maxA1 HIS 184 HA -0.13 0.12 0.38 -0.75 4.63 4.25 3maxA1 HIS 184 HB2 -0.67 0.22 -0.04 -0.04 3.26 2.74 3maxA1 HIS 184 HB3 -0.12 -0.12 0.00 -0.04 3.20 2.92 3maxA1 HIS 184 HD2 -0.18 0.07 -0.12 -0.04 6.97 6.70 3maxA1 HIS 184 HE1 -0.05 0.03 -0.17 -0.04 7.75 7.52 3maxA1 GLY 185 H -0.09 0.24 0.01 -0.55 8.43 8.05 3maxA1 GLY 185 HA2 -0.71 0.03 0.46 -0.51 4.01 3.28 3maxA1 GLY 185 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 3maxA1 ASP 186 H -0.36 0.40 -0.12 -0.55 8.40 7.78 3maxA1 ASP 186 HA -0.38 0.07 0.09 -0.75 4.63 3.65 3maxA1 ASP 186 HB2 -0.04 0.04 -0.06 -0.04 2.71 2.62 3maxA1 ASP 186 HB3 0.04 -0.04 -0.08 -0.04 2.70 2.57 3maxA1 GLY 187 H -0.08 0.21 0.02 -0.55 8.43 8.03 3maxA1 GLY 187 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 3maxA1 GLY 187 HA3 0.01 0.21 0.12 -0.51 4.01 3.84 3maxA1 VAL 188 H -0.09 0.13 -0.28 -0.55 8.24 7.45 3maxA1 VAL 188 HA -0.20 0.05 0.38 -0.75 4.13 3.60 3maxA1 VAL 188 HB -0.21 0.07 -0.01 -0.04 2.12 1.93 3maxA1 VAL 188 HG13 -0.53 0.02 -0.20 -0.04 0.97 0.23 3maxA1 VAL 188 HG23 -0.24 -0.03 -0.08 -0.04 0.95 0.56 3maxA1 GLU 189 H -0.04 0.47 -0.08 -0.55 8.60 8.41 3maxA1 GLU 189 HA 0.17 0.11 0.35 -0.75 4.29 4.17 3maxA1 GLU 189 HB2 0.12 0.00 -0.01 -0.04 2.09 2.16 3maxA1 GLU 189 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3maxA1 GLU 189 HG2 0.29 -0.01 -0.32 -0.04 2.34 2.26 3maxA1 GLU 189 HG3 0.35 0.08 -0.08 -0.04 2.34 2.66 3maxA1 GLU 190 H -0.05 0.61 -0.26 -0.55 8.60 8.35 3maxA1 GLU 190 HA -0.08 -0.01 0.35 -0.75 4.29 3.80 3maxA1 GLU 190 HB2 -0.07 0.00 0.06 -0.04 2.09 2.04 3maxA1 GLU 190 HB3 -0.05 0.09 0.11 -0.04 1.99 2.10 3maxA1 GLU 190 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.06 3maxA1 GLU 190 HG3 -0.07 -0.03 0.00 -0.04 2.34 2.20 3maxA1 ALA 191 H -0.20 0.46 -0.15 -0.55 8.40 7.95 3maxA1 ALA 191 HA -0.17 -0.02 0.42 -0.75 4.34 3.81 3maxA1 ALA 191 HB3 -1.03 0.01 0.09 -0.04 1.41 0.44 3maxA1 PHE 192 H -0.06 0.40 -0.34 -0.55 8.34 7.78 3maxA1 PHE 192 HA 0.01 0.13 0.87 -0.75 4.62 4.87 3maxA1 PHE 192 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.15 3maxA1 PHE 192 HB3 -0.01 0.06 0.15 -0.04 3.06 3.22 3maxA1 PHE 192 HD2 -0.09 0.04 -0.10 -0.04 7.28 7.09 3maxA1 PHE 192 HE2 -0.15 -0.06 -0.10 -0.04 7.38 7.03 3maxA1 PHE 192 HZ -0.16 0.04 -0.04 -0.04 7.32 7.13 3maxA1 TYR 193 H 0.19 0.30 -0.25 -0.55 8.29 7.97 3maxA1 TYR 193 HA 0.07 0.10 0.30 -0.75 4.56 4.28 3maxA1 TYR 193 HB2 0.02 0.15 0.16 -0.04 3.06 3.34 3maxA1 TYR 193 HB3 0.02 -0.05 -0.00 -0.04 2.98 2.90 3maxA1 TYR 193 HD2 0.03 0.07 -0.12 -0.04 7.15 7.08 3maxA1 TYR 193 HE2 0.01 0.04 -0.19 -0.04 6.85 6.67 3maxA1 THR 194 H 0.12 0.11 -0.36 -0.55 8.28 7.61 3maxA1 THR 194 HA -0.01 0.35 0.97 -0.75 4.39 4.95 3maxA1 THR 194 HB 0.04 -0.08 0.17 -0.04 4.32 4.41 3maxA1 THR 194 HG23 0.11 -0.02 -0.15 -0.04 1.22 1.11 3maxA1 THR 195 H 0.06 0.58 -0.18 -0.55 8.28 8.20 3maxA1 THR 195 HA -0.02 0.12 0.91 -0.75 4.39 4.64 3maxA1 THR 195 HB 0.07 0.01 -0.04 -0.04 4.32 4.31 3maxA1 THR 195 HG23 0.18 -0.00 0.05 -0.04 1.22 1.41 3maxA1 ASP 196 H -0.15 0.11 0.03 -0.55 8.40 7.84 3maxA1 ASP 196 HA -0.69 0.29 0.81 -0.75 4.63 4.29 3maxA1 ASP 196 HB2 -1.09 0.04 0.14 -0.04 2.71 1.75 3maxA1 ASP 196 HB3 -0.80 0.31 0.09 -0.04 2.70 2.26 3maxA1 ARG 197 H -0.08 -0.06 -0.14 -0.55 8.46 7.63 3maxA1 ARG 197 HA -0.01 0.25 0.77 -0.75 4.34 4.60 3maxA1 ARG 197 HB2 -0.03 -0.12 0.08 -0.04 1.90 1.79 3maxA1 ARG 197 HB3 -0.04 0.15 0.20 -0.04 1.80 2.07 3maxA1 ARG 197 HG2 -0.05 0.11 0.05 -0.04 1.67 1.75 3maxA1 ARG 197 HG3 -0.04 -0.18 0.05 -0.04 1.67 1.46 3maxA1 ARG 197 HD2 -0.03 -0.07 0.05 -0.04 3.22 3.13 3maxA1 ARG 197 HD3 -0.01 -0.09 0.05 -0.04 3.22 3.13 3maxA1 VAL 198 H -0.06 0.20 -0.34 -0.55 8.24 7.49 3maxA1 VAL 198 HA -0.04 0.37 0.91 -0.75 4.13 4.61 3maxA1 VAL 198 HB -0.33 -0.03 0.05 -0.04 2.12 1.76 3maxA1 VAL 198 HG13 -0.38 -0.01 -0.21 -0.04 0.97 0.32 3maxA1 VAL 198 HG23 -0.84 -0.03 -0.25 -0.04 0.95 -0.21 3maxA1 MET 199 H -0.10 0.38 0.22 -0.55 8.47 8.41 3maxA1 MET 199 HA -0.09 0.50 1.04 -0.75 4.52 5.22 3maxA1 MET 199 HB2 -0.93 0.07 0.05 -0.04 2.15 1.30 3maxA1 MET 199 HB3 -0.73 -0.09 0.11 -0.04 2.03 1.28 3maxA1 MET 199 HG2 -0.16 -0.13 -0.35 -0.04 2.63 1.94 3maxA1 MET 199 HG3 -0.16 0.12 -0.11 -0.04 2.56 2.37 3maxA1 MET 199 HE3 -0.25 0.03 0.01 -0.04 2.10 1.84 3maxA1 THR 200 H 0.04 0.59 0.33 -0.55 8.28 8.69 3maxA1 THR 200 HA 0.24 0.16 0.98 -0.75 4.39 5.00 3maxA1 THR 200 HB 0.34 -0.14 -0.06 -0.04 4.32 4.42 3maxA1 THR 200 HG23 0.19 0.02 -0.31 -0.04 1.22 1.08 3maxA1 VAL 201 H 0.08 0.51 0.26 -0.55 8.24 8.54 3maxA1 VAL 201 HA -0.03 0.32 1.06 -0.75 4.13 4.73 3maxA1 VAL 201 HB 0.01 -0.06 0.21 -0.04 2.12 2.24 3maxA1 VAL 201 HG13 -0.27 -0.02 -0.18 -0.04 0.97 0.46 3maxA1 VAL 201 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.65 3maxA1 SER 202 H 0.01 0.67 0.32 -0.55 8.46 8.92 3maxA1 SER 202 HA 0.21 0.20 1.18 -0.75 4.49 5.33 3maxA1 SER 202 HB2 0.26 -0.06 -0.06 -0.04 3.95 4.05 3maxA1 SER 202 HB3 0.45 0.02 0.07 -0.04 3.93 4.44 3maxA1 PHE 203 H 0.50 0.59 0.31 -0.55 8.34 9.19 3maxA1 PHE 203 HA 0.08 0.18 0.86 -0.75 4.62 5.00 3maxA1 PHE 203 HB2 0.28 0.01 0.15 -0.04 3.15 3.55 3maxA1 PHE 203 HB3 -0.07 -0.02 0.03 -0.04 3.06 2.96 3maxA1 PHE 203 HD2 -0.13 0.05 -0.05 -0.04 7.28 7.11 3maxA1 PHE 203 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.21 3maxA1 PHE 203 HZ -0.24 0.05 -0.11 -0.04 7.32 6.98 3maxA1 HIS 204 H -0.06 0.60 0.20 -0.55 8.41 8.60 3maxA1 HIS 204 HA 0.34 0.12 0.58 -0.75 4.63 4.92 3maxA1 HIS 204 HB2 0.31 0.09 -0.14 -0.04 3.26 3.49 3maxA1 HIS 204 HB3 0.34 0.11 -0.78 -0.04 3.20 2.83 3maxA1 HIS 204 HD2 0.33 0.10 -0.42 -0.04 6.97 6.93 3maxA1 HIS 204 HE1 0.11 0.01 -0.10 -0.04 7.75 7.72 3maxA1 LYS 205 H 0.08 0.46 0.24 -0.55 8.42 8.64 3maxA1 LYS 205 HA 0.31 0.21 0.68 -0.75 4.32 4.77 3maxA1 LYS 205 HB2 -0.43 -0.11 0.03 -0.04 1.87 1.32 3maxA1 LYS 205 HB3 -0.46 -0.02 0.02 -0.04 1.79 1.29 3maxA1 LYS 205 HG2 -0.14 0.10 -0.16 -0.04 1.46 1.21 3maxA1 LYS 205 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.25 3maxA1 LYS 205 HD2 -0.39 -0.11 -0.09 -0.04 1.69 1.06 3maxA1 LYS 205 HD3 -1.76 -0.04 -0.08 -0.04 1.68 -0.25 3maxA1 LYS 205 HE2 -0.28 -0.02 -0.03 -0.04 2.99 2.62 3maxA1 LYS 205 HE3 -0.37 0.09 -0.17 -0.04 2.99 2.51 3maxA1 TYR 206 H 0.25 0.66 0.31 -0.55 8.29 8.96 3maxA1 TYR 206 HA 0.23 0.08 0.75 -0.75 4.56 4.86 3maxA1 TYR 206 HB2 0.31 0.10 -0.29 -0.04 3.06 3.15 3maxA1 TYR 206 HB3 0.16 -0.04 0.01 -0.04 2.98 3.07 3maxA1 TYR 206 HD2 0.12 0.11 -0.22 -0.04 7.15 7.13 3maxA1 TYR 206 HE2 0.01 -0.02 -0.33 -0.04 6.85 6.48 3maxA1 GLY 207 H -0.43 0.07 -0.06 -0.55 8.43 7.46 3maxA1 GLY 207 HA2 -0.29 -0.04 0.33 -0.51 4.01 3.50 3maxA1 GLY 207 HA3 -0.07 0.21 0.78 -0.51 4.01 4.43 3maxA1 GLU 208 H -0.13 0.12 0.11 -0.55 8.60 8.15 3maxA1 GLU 208 HA -0.02 0.01 0.33 -0.75 4.29 3.86 3maxA1 GLU 208 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 3maxA1 GLU 208 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 3maxA1 GLU 208 HG2 0.03 0.04 -0.20 -0.04 2.34 2.17 3maxA1 GLU 208 HG3 0.08 0.03 0.24 -0.04 2.34 2.64 3maxA1 TYR 209 H 0.04 0.15 -0.08 -0.55 8.29 7.84 3maxA1 TYR 209 HA 0.07 0.13 0.67 -0.75 4.56 4.67 3maxA1 TYR 209 HB2 0.03 0.22 -0.56 -0.04 3.06 2.71 3maxA1 TYR 209 HB3 0.07 0.01 -0.29 -0.04 2.98 2.74 3maxA1 TYR 209 HD2 0.11 0.17 -0.02 -0.04 7.15 7.37 3maxA1 TYR 209 HE2 -0.17 -0.00 -0.05 -0.04 6.85 6.59 3maxA1 PHE 210 H -0.35 0.15 0.08 -0.55 8.34 7.67 3maxA1 PHE 210 HA -0.14 0.06 0.35 -0.75 4.62 4.14 3maxA1 PHE 210 HB2 -0.32 0.04 0.11 -0.04 3.15 2.94 3maxA1 PHE 210 HB3 -0.40 -0.01 0.08 -0.04 3.06 2.68 3maxA1 PHE 210 HD2 -0.42 0.01 -0.11 -0.04 7.28 6.72 3maxA1 PHE 210 HE2 -1.04 0.01 -0.01 -0.04 7.38 6.30 3maxA1 PHE 210 HZ -0.42 -0.05 -0.02 -0.04 7.32 6.79 3maxA1 PRO 211 HA -1.53 0.04 0.37 -0.51 4.44 2.80 3maxA1 PRO 211 HB2 -0.54 0.07 0.07 -0.04 2.28 1.84 3maxA1 PRO 211 HB3 -1.43 0.01 0.09 -0.04 2.02 0.65 3maxA1 PRO 211 HG2 -0.05 -0.08 -0.00 -0.04 2.03 1.85 3maxA1 PRO 211 HG3 -0.10 0.06 0.05 -0.04 2.03 2.00 3maxA1 PRO 211 HD2 0.09 0.13 0.37 -0.04 3.68 4.23 3maxA1 PRO 211 HD3 0.15 0.10 0.21 -0.04 3.65 4.07 3maxA1 GLY 212 H -0.06 0.34 -0.01 -0.55 8.43 8.15 3maxA1 GLY 212 HA2 -0.08 -0.04 0.35 -0.51 4.01 3.73 3maxA1 GLY 212 HA3 -0.10 0.13 0.68 -0.51 4.01 4.21 3maxA1 THR 213 H -0.02 -0.01 -0.22 -0.55 8.28 7.49 3maxA1 THR 213 HA 0.05 0.23 0.84 -0.75 4.39 4.75 3maxA1 THR 213 HB -0.05 -0.10 0.08 -0.04 4.32 4.21 3maxA1 THR 213 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 3maxA1 GLY 214 H -0.34 0.14 0.07 -0.55 8.43 7.74 3maxA1 GLY 214 HA2 -0.62 0.12 0.21 -0.51 4.01 3.20 3maxA1 GLY 214 HA3 -0.90 0.08 0.48 -0.51 4.01 3.16 3maxA1 ASP 215 H -0.19 -0.01 -0.03 -0.55 8.40 7.62 3maxA1 ASP 215 HA -0.91 0.10 0.45 -0.75 4.63 3.52 3maxA1 ASP 215 HB2 -0.04 0.05 0.06 -0.04 2.71 2.73 3maxA1 ASP 215 HB3 -0.09 -0.03 0.01 -0.04 2.70 2.55 3maxA1 LEU 216 H -0.26 0.12 0.14 -0.55 8.37 7.83 3maxA1 LEU 216 HA -0.14 0.24 0.42 -0.75 4.35 4.12 3maxA1 LEU 216 HB2 -0.21 0.15 0.22 -0.04 1.64 1.77 3maxA1 LEU 216 HB3 -0.24 -0.02 0.19 -0.04 1.64 1.53 3maxA1 LEU 216 HG -0.13 0.04 -0.36 -0.04 1.64 1.16 3maxA1 LEU 216 HD13 -0.22 0.00 0.03 -0.04 0.93 0.70 3maxA1 LEU 216 HD23 -0.14 -0.08 0.06 -0.04 0.89 0.69 3maxA1 ARG 217 H -0.10 -0.07 -0.37 -0.55 8.46 7.36 3maxA1 ARG 217 HA -0.05 0.21 0.58 -0.75 4.34 4.33 3maxA1 ARG 217 HB2 -0.03 -0.08 -0.02 -0.04 1.90 1.73 3maxA1 ARG 217 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 3maxA1 ARG 217 HG2 -0.03 0.08 -0.00 -0.04 1.67 1.67 3maxA1 ARG 217 HG3 -0.06 -0.07 -0.06 -0.04 1.67 1.44 3maxA1 ARG 217 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 3maxA1 ARG 217 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 3maxA1 ASP 218 H -0.05 0.45 -0.48 -0.55 8.40 7.76 3maxA1 ASP 218 HA 0.08 0.06 0.75 -0.75 4.63 4.77 3maxA1 ASP 218 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 3maxA1 ASP 218 HB3 0.17 -0.02 -0.03 -0.04 2.70 2.78 3maxA1 ILE 219 H 0.01 0.14 0.15 -0.55 8.25 7.99 3maxA1 ILE 219 HA -0.05 0.49 0.84 -0.75 4.18 4.70 3maxA1 ILE 219 HB -0.13 -0.01 0.20 -0.04 1.89 1.91 3maxA1 ILE 219 HG12 -0.13 0.03 0.08 -0.04 1.49 1.42 3maxA1 ILE 219 HG13 -0.29 0.10 -0.10 -0.04 1.21 0.88 3maxA1 ILE 219 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.64 3maxA1 ILE 219 HD13 -0.49 -0.01 0.00 -0.04 0.88 0.34 3maxA1 GLY 220 H -0.30 -0.09 0.04 -0.55 8.43 7.54 3maxA1 GLY 220 HA2 -1.89 0.03 0.32 -0.51 4.01 1.96 3maxA1 GLY 220 HA3 -0.48 0.50 0.79 -0.51 4.01 4.31 3maxA1 ALA 221 H -0.39 0.66 0.07 -0.55 8.40 8.19 3maxA1 ALA 221 HA -0.12 0.15 0.74 -0.75 4.34 4.36 3maxA1 ALA 221 HB3 0.08 -0.01 -0.08 -0.04 1.41 1.36 3maxA1 GLY 222 H -0.03 0.12 0.14 -0.55 8.43 8.12 3maxA1 GLY 222 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 3maxA1 GLY 222 HA3 0.00 0.03 0.47 -0.51 4.01 4.00 3maxA1 LYS 223 H 0.01 0.13 0.24 -0.55 8.42 8.25 3maxA1 LYS 223 HA 0.04 0.08 0.45 -0.75 4.32 4.13 3maxA1 LYS 223 HB2 -0.01 0.19 0.21 -0.04 1.87 2.23 3maxA1 LYS 223 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 3maxA1 LYS 223 HG2 0.01 0.04 0.10 -0.04 1.46 1.56 3maxA1 LYS 223 HG3 0.01 -0.07 0.13 -0.04 1.46 1.48 3maxA1 LYS 223 HD2 -0.01 0.02 0.11 -0.04 1.69 1.78 3maxA1 LYS 223 HD3 -0.02 0.01 0.07 -0.04 1.68 1.71 3maxA1 LYS 223 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 3maxA1 LYS 223 HE3 0.00 -0.04 0.06 -0.04 2.99 2.98 3maxA1 GLY 224 H -0.01 0.34 -0.36 -0.55 8.43 7.86 3maxA1 GLY 224 HA2 0.05 0.19 0.14 -0.51 4.01 3.88 3maxA1 GLY 224 HA3 -0.02 0.06 0.03 -0.51 4.01 3.57 3maxA1 LYS 225 H 0.00 0.39 -0.75 -0.55 8.42 7.51 3maxA1 LYS 225 HA -0.26 -0.05 -0.00 -0.75 4.32 3.25 3maxA1 LYS 225 HB2 -0.16 -0.20 -0.16 -0.04 1.87 1.30 3maxA1 LYS 225 HB3 -0.09 0.10 -0.04 -0.04 1.79 1.72 3maxA1 LYS 225 HG2 -1.18 0.07 -0.29 -0.04 1.46 0.02 3maxA1 LYS 225 HG3 -0.56 0.01 -0.11 -0.04 1.46 0.76 3maxA1 LYS 225 HD2 -0.17 -0.11 -0.01 -0.04 1.69 1.36 3maxA1 LYS 225 HD3 -0.14 0.02 -0.05 -0.04 1.68 1.47 3maxA1 LYS 225 HE2 -0.43 0.05 -0.04 -0.04 2.99 2.52 3maxA1 LYS 225 HE3 -0.29 -0.01 -0.01 -0.04 2.99 2.63 3maxA1 TYR 226 H -0.34 0.38 0.19 -0.55 8.29 7.97 3maxA1 TYR 226 HA -0.17 -0.03 0.39 -0.75 4.56 4.00 3maxA1 TYR 226 HB2 -0.34 0.26 0.25 -0.04 3.06 3.19 3maxA1 TYR 226 HB3 -0.30 0.01 0.09 -0.04 2.98 2.75 3maxA1 TYR 226 HD2 -0.09 0.08 -0.06 -0.04 7.15 7.04 3maxA1 TYR 226 HE2 -0.04 -0.06 -0.02 -0.04 6.85 6.69 3maxA1 TYR 227 H 0.02 0.56 -0.25 -0.55 8.29 8.07 3maxA1 TYR 227 HA -0.12 0.13 0.84 -0.75 4.56 4.65 3maxA1 TYR 227 HB2 -0.08 0.12 0.13 -0.04 3.06 3.19 3maxA1 TYR 227 HB3 -0.15 -0.03 0.23 -0.04 2.98 2.99 3maxA1 TYR 227 HD2 -0.17 -0.06 -0.25 -0.04 7.15 6.63 3maxA1 TYR 227 HE2 0.18 0.02 -0.03 -0.04 6.85 6.98 3maxA1 ALA 228 H -0.07 0.42 -0.08 -0.55 8.40 8.12 3maxA1 ALA 228 HA 0.05 0.11 0.84 -0.75 4.34 4.58 3maxA1 ALA 228 HB3 0.04 -0.07 -0.20 -0.04 1.41 1.14 3maxA1 VAL 229 H 0.03 0.62 0.27 -0.55 8.24 8.62 3maxA1 VAL 229 HA -0.03 0.18 0.87 -0.75 4.13 4.39 3maxA1 VAL 229 HB -0.07 -0.07 0.16 -0.04 2.12 2.11 3maxA1 VAL 229 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 3maxA1 VAL 229 HG23 -0.06 0.03 -0.23 -0.04 0.95 0.65 3maxA1 ASN 230 H -0.05 0.31 0.16 -0.55 8.53 8.41 3maxA1 ASN 230 HA 0.08 0.17 1.05 -0.75 4.76 5.30 3maxA1 ASN 230 HB2 -0.03 0.11 -0.10 -0.04 2.88 2.82 3maxA1 ASN 230 HB3 0.09 0.12 -0.25 -0.04 2.79 2.71 3maxA1 ASN 230 HD21 0.19 -0.15 -0.19 -0.04 7.03 6.84 3maxA1 ASN 230 HD22 0.05 0.45 -0.08 -0.04 7.74 8.11 3maxA1 PHE 231 H -0.09 0.74 0.30 -0.55 8.34 8.73 3maxA1 PHE 231 HA -0.17 0.19 0.94 -0.75 4.62 4.83 3maxA1 PHE 231 HB2 -0.34 0.03 -0.07 -0.04 3.15 2.73 3maxA1 PHE 231 HB3 -0.10 -0.12 0.22 -0.04 3.06 3.02 3maxA1 PHE 231 HD2 -0.01 0.04 -0.30 -0.04 7.28 6.97 3maxA1 PHE 231 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 3maxA1 PHE 231 HZ -0.09 0.07 0.09 -0.04 7.32 7.35 3maxA1 PRO 232 HA -0.08 0.18 0.53 -0.51 4.44 4.56 3maxA1 PRO 232 HB2 0.15 -0.00 -0.04 -0.04 2.28 2.35 3maxA1 PRO 232 HB3 -0.32 0.08 0.03 -0.04 2.02 1.77 3maxA1 PRO 232 HG2 -0.08 0.01 0.13 -0.04 2.03 2.04 3maxA1 PRO 232 HG3 -0.22 -0.17 0.11 -0.04 2.03 1.71 3maxA1 PRO 232 HD2 -0.36 0.11 0.25 -0.04 3.68 3.63 3maxA1 PRO 232 HD3 -0.22 0.22 -0.11 -0.04 3.65 3.49 3maxA1 MET 233 H 0.28 0.46 0.45 -0.55 8.47 9.11 3maxA1 MET 233 HA 0.40 0.13 0.88 -0.75 4.52 5.17 3maxA1 MET 233 HB2 0.43 0.05 -0.17 -0.04 2.15 2.42 3maxA1 MET 233 HB3 0.11 -0.01 -0.03 -0.04 2.03 2.05 3maxA1 MET 233 HG2 0.11 -0.07 -0.09 -0.04 2.63 2.54 3maxA1 MET 233 HG3 0.34 0.13 -0.44 -0.04 2.56 2.55 3maxA1 MET 233 HE3 -0.73 0.01 -0.09 -0.04 2.10 1.25 3maxA1 ARG 234 H 0.01 0.08 0.10 -0.55 8.46 8.09 3maxA1 ARG 234 HA 0.06 0.23 0.84 -0.75 4.34 4.71 3maxA1 ARG 234 HB2 -0.13 -0.07 -0.17 -0.04 1.90 1.49 3maxA1 ARG 234 HB3 -0.06 -0.04 0.12 -0.04 1.80 1.78 3maxA1 ARG 234 HG2 -0.43 -0.05 -0.09 -0.04 1.67 1.07 3maxA1 ARG 234 HG3 -0.28 0.09 -0.05 -0.04 1.67 1.38 3maxA1 ARG 234 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 3maxA1 ARG 234 HD3 0.04 0.14 -0.16 -0.04 3.22 3.19 3maxA1 ASP 235 H 0.02 0.14 0.15 -0.55 8.40 8.16 3maxA1 ASP 235 HA 0.14 0.04 0.44 -0.75 4.63 4.50 3maxA1 ASP 235 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 3maxA1 ASP 235 HB3 0.03 0.11 0.06 -0.04 2.70 2.86 3maxA1 GLY 236 H 0.18 0.60 0.45 -0.55 8.43 9.10 3maxA1 GLY 236 HA2 0.04 0.02 0.19 -0.51 4.01 3.76 3maxA1 GLY 236 HA3 0.00 0.31 0.20 -0.51 4.01 4.02 3maxA1 ILE 237 H -0.22 0.18 -0.08 -0.55 8.25 7.58 3maxA1 ILE 237 HA -0.13 0.03 0.42 -0.75 4.18 3.75 3maxA1 ILE 237 HB -0.45 0.12 0.06 -0.04 1.89 1.58 3maxA1 ILE 237 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.36 3maxA1 ILE 237 HG13 -0.10 -0.08 0.09 -0.04 1.21 1.08 3maxA1 ILE 237 HG23 -0.98 -0.02 -0.11 -0.04 0.93 -0.21 3maxA1 ILE 237 HD13 -0.17 0.03 -0.14 -0.04 0.88 0.55 3maxA1 ASP 238 H -0.06 0.06 0.22 -0.55 8.40 8.08 3maxA1 ASP 238 HA -0.05 0.32 0.73 -0.75 4.63 4.88 3maxA1 ASP 238 HB2 -0.02 -0.06 0.23 -0.04 2.71 2.81 3maxA1 ASP 238 HB3 -0.03 0.24 0.03 -0.04 2.70 2.90 3maxA1 ASP 239 H -0.03 0.26 0.22 -0.55 8.40 8.30 3maxA1 ASP 239 HA -0.04 0.09 0.40 -0.75 4.63 4.32 3maxA1 ASP 239 HB2 -0.02 0.05 0.18 -0.04 2.71 2.87 3maxA1 ASP 239 HB3 -0.03 0.11 0.06 -0.04 2.70 2.80 3maxA1 GLU 240 H -0.01 0.09 -0.10 -0.55 8.60 8.03 3maxA1 GLU 240 HA 0.01 0.15 0.45 -0.75 4.29 4.14 3maxA1 GLU 240 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 3maxA1 GLU 240 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.98 3maxA1 GLU 240 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 3maxA1 GLU 240 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 3maxA1 SER 241 H -0.01 0.02 -0.14 -0.55 8.46 7.79 3maxA1 SER 241 HA -0.00 0.11 0.44 -0.75 4.49 4.28 3maxA1 SER 241 HB2 -0.03 -0.13 0.17 -0.04 3.95 3.92 3maxA1 SER 241 HB3 -0.03 0.07 -0.01 -0.04 3.93 3.92 3maxA1 TYR 242 H 0.07 0.44 -0.21 -0.55 8.29 8.04 3maxA1 TYR 242 HA -0.18 0.07 0.33 -0.75 4.56 4.03 3maxA1 TYR 242 HB2 -0.16 0.07 0.02 -0.04 3.06 2.95 3maxA1 TYR 242 HB3 -0.13 0.06 0.02 -0.04 2.98 2.89 3maxA1 TYR 242 HD2 -0.27 -0.04 -0.15 -0.04 7.15 6.65 3maxA1 TYR 242 HE2 -0.28 0.01 -0.08 -0.04 6.85 6.46 3maxA1 GLY 243 H 0.07 0.56 -0.05 -0.55 8.43 8.46 3maxA1 GLY 243 HA2 0.09 0.00 0.42 -0.51 4.01 4.01 3maxA1 GLY 243 HA3 0.05 0.08 0.32 -0.51 4.01 3.94 3maxA1 GLN 244 H 0.01 0.34 -0.40 -0.55 8.47 7.88 3maxA1 GLN 244 HA 0.02 0.04 0.39 -0.75 4.36 4.05 3maxA1 GLN 244 HB2 0.01 -0.05 0.11 -0.04 2.15 2.17 3maxA1 GLN 244 HB3 0.01 0.13 0.16 -0.04 2.02 2.28 3maxA1 GLN 244 HG2 -0.02 0.34 0.10 -0.04 2.40 2.78 3maxA1 GLN 244 HG3 -0.00 -0.01 -0.18 -0.04 2.39 2.15 3maxA1 GLN 244 HE21 0.02 -0.08 0.06 -0.04 6.97 6.93 3maxA1 GLN 244 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 3maxA1 ILE 245 H -0.06 0.26 -0.51 -0.55 8.25 7.39 3maxA1 ILE 245 HA -0.01 0.14 0.62 -0.75 4.18 4.18 3maxA1 ILE 245 HB -0.22 0.09 0.05 -0.04 1.89 1.78 3maxA1 ILE 245 HG12 0.14 -0.02 -0.01 -0.04 1.49 1.56 3maxA1 ILE 245 HG13 0.15 -0.01 0.01 -0.04 1.21 1.31 3maxA1 ILE 245 HG23 -0.71 0.00 -0.09 -0.04 0.93 0.09 3maxA1 ILE 245 HD13 0.02 0.05 -0.36 -0.04 0.88 0.54 3maxA1 PHE 246 H 0.01 0.41 0.12 -0.55 8.34 8.33 3maxA1 PHE 246 HA -0.30 0.04 0.20 -0.75 4.62 3.81 3maxA1 PHE 246 HB2 -0.38 0.02 0.07 -0.04 3.15 2.82 3maxA1 PHE 246 HB3 -0.07 -0.03 0.10 -0.04 3.06 3.02 3maxA1 PHE 246 HD2 -0.65 -0.00 -0.12 -0.04 7.28 6.47 3maxA1 PHE 246 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.29 3maxA1 PHE 246 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 3maxA1 LYS 247 H 0.18 0.19 -0.02 -0.55 8.42 8.21 3maxA1 LYS 247 HA 0.09 0.04 0.38 -0.75 4.32 4.07 3maxA1 LYS 247 HB2 0.17 -0.03 0.08 -0.04 1.87 2.05 3maxA1 LYS 247 HB3 0.11 0.09 0.06 -0.04 1.79 2.01 3maxA1 LYS 247 HG2 0.10 0.02 -0.19 -0.04 1.46 1.35 3maxA1 LYS 247 HG3 0.15 -0.01 -0.00 -0.04 1.46 1.56 3maxA1 LYS 247 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 3maxA1 LYS 247 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.67 3maxA1 LYS 247 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 3maxA1 LYS 247 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 3maxA1 PRO 248 HA 0.15 0.05 0.44 -0.51 4.44 4.56 3maxA1 PRO 248 HB2 0.15 0.06 -0.03 -0.04 2.28 2.43 3maxA1 PRO 248 HB3 0.24 -0.00 0.04 -0.04 2.02 2.26 3maxA1 PRO 248 HG2 0.05 0.30 0.12 -0.04 2.03 2.46 3maxA1 PRO 248 HG3 0.09 -0.02 0.03 -0.04 2.03 2.08 3maxA1 PRO 248 HD2 0.05 -0.03 -0.69 -0.04 3.68 2.97 3maxA1 PRO 248 HD3 0.08 0.07 -0.06 -0.04 3.65 3.69 3maxA1 ILE 249 H 0.09 0.53 -0.20 -0.55 8.25 8.12 3maxA1 ILE 249 HA 0.34 0.04 0.49 -0.75 4.18 4.30 3maxA1 ILE 249 HB 0.14 0.10 0.12 -0.04 1.89 2.21 3maxA1 ILE 249 HG12 0.14 0.09 0.09 -0.04 1.49 1.77 3maxA1 ILE 249 HG13 0.35 -0.08 -0.02 -0.04 1.21 1.42 3maxA1 ILE 249 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.83 3maxA1 ILE 249 HD13 0.16 -0.02 0.00 -0.04 0.88 0.98 3maxA1 ILE 250 H -0.16 0.67 0.01 -0.55 8.25 8.22 3maxA1 ILE 250 HA -0.12 0.02 0.37 -0.75 4.18 3.69 3maxA1 ILE 250 HB -0.20 0.04 0.05 -0.04 1.89 1.74 3maxA1 ILE 250 HG12 -1.18 0.14 0.02 -0.04 1.49 0.43 3maxA1 ILE 250 HG13 -0.78 -0.05 -0.06 -0.04 1.21 0.28 3maxA1 ILE 250 HG23 -0.18 0.00 -0.15 -0.04 0.93 0.56 3maxA1 ILE 250 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 3maxA1 SER 251 H 0.06 0.68 -0.12 -0.55 8.46 8.54 3maxA1 SER 251 HA 0.14 0.04 0.38 -0.75 4.49 4.30 3maxA1 SER 251 HB2 0.10 0.05 0.09 -0.04 3.95 4.16 3maxA1 SER 251 HB3 0.15 -0.04 -0.00 -0.04 3.93 4.00 3maxA1 LYS 252 H 0.01 0.46 -0.25 -0.55 8.42 8.09 3maxA1 LYS 252 HA -0.11 0.02 0.44 -0.75 4.32 3.92 3maxA1 LYS 252 HB2 -0.37 -0.00 0.12 -0.04 1.87 1.58 3maxA1 LYS 252 HB3 -0.07 0.07 0.15 -0.04 1.79 1.90 3maxA1 LYS 252 HG2 -0.51 -0.03 -0.02 -0.04 1.46 0.85 3maxA1 LYS 252 HG3 -0.19 0.02 -0.19 -0.04 1.46 1.06 3maxA1 LYS 252 HD2 -0.29 0.04 -0.03 -0.04 1.69 1.36 3maxA1 LYS 252 HD3 -0.23 -0.02 0.06 -0.04 1.68 1.45 3maxA1 LYS 252 HE2 -0.68 0.02 0.01 -0.04 2.99 2.30 3maxA1 LYS 252 HE3 -1.02 -0.02 -0.01 -0.04 2.99 1.90 3maxA1 VAL 253 H -0.04 0.60 -0.08 -0.55 8.24 8.17 3maxA1 VAL 253 HA -0.03 0.03 0.45 -0.75 4.13 3.82 3maxA1 VAL 253 HB -0.08 0.08 0.15 -0.04 2.12 2.23 3maxA1 VAL 253 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 3maxA1 VAL 253 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.91 3maxA1 MET 254 H -0.18 0.66 -0.15 -0.55 8.47 8.26 3maxA1 MET 254 HA -0.13 -0.01 0.37 -0.75 4.52 4.00 3maxA1 MET 254 HB2 -0.37 0.10 0.16 -0.04 2.15 1.99 3maxA1 MET 254 HB3 -0.33 0.00 0.01 -0.04 2.03 1.67 3maxA1 MET 254 HG2 -0.60 0.07 0.03 -0.04 2.63 2.10 3maxA1 MET 254 HG3 -2.38 -0.06 -0.06 -0.04 2.56 0.02 3maxA1 MET 254 HE3 -0.25 -0.02 -0.07 -0.04 2.10 1.72 3maxA1 GLU 255 H -0.05 0.40 -0.28 -0.55 8.60 8.12 3maxA1 GLU 255 HA 0.00 0.01 0.34 -0.75 4.29 3.88 3maxA1 GLU 255 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 3maxA1 GLU 255 HB3 -0.05 0.12 0.20 -0.04 1.99 2.22 3maxA1 GLU 255 HG2 -0.03 0.06 -0.31 -0.04 2.34 2.02 3maxA1 GLU 255 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.23 3maxA1 MET 256 H -0.02 0.47 -0.06 -0.55 8.47 8.30 3maxA1 MET 256 HA -0.01 0.04 0.54 -0.75 4.52 4.34 3maxA1 MET 256 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 3maxA1 MET 256 HB3 -0.02 -0.01 0.06 -0.04 2.03 2.02 3maxA1 MET 256 HG2 -0.09 0.14 0.08 -0.04 2.63 2.73 3maxA1 MET 256 HG3 -0.10 -0.01 -0.03 -0.04 2.56 2.38 3maxA1 MET 256 HE3 -0.07 0.02 0.04 -0.04 2.10 2.05 3maxA1 TYR 257 H 0.11 0.60 0.02 -0.55 8.29 8.47 3maxA1 TYR 257 HA 0.05 0.07 0.50 -0.75 4.56 4.43 3maxA1 TYR 257 HB2 0.01 -0.06 0.05 -0.04 3.06 3.03 3maxA1 TYR 257 HB3 -0.02 0.04 -0.01 -0.04 2.98 2.96 3maxA1 TYR 257 HD2 0.13 -0.00 -0.10 -0.04 7.15 7.14 3maxA1 TYR 257 HE2 0.00 0.06 -0.25 -0.04 6.85 6.62 3maxA1 GLN 258 H 0.00 0.39 -0.09 -0.55 8.47 8.23 3maxA1 GLN 258 HA -0.05 0.10 0.37 -0.75 4.36 4.03 3maxA1 GLN 258 HB2 -0.11 0.05 -0.04 -0.04 2.15 2.01 3maxA1 GLN 258 HB3 -0.06 -0.09 0.12 -0.04 2.02 1.95 3maxA1 GLN 258 HG2 -0.02 0.18 -0.16 -0.04 2.40 2.37 3maxA1 GLN 258 HG3 -0.03 0.02 -0.27 -0.04 2.39 2.07 3maxA1 GLN 258 HE21 0.01 -0.12 0.02 -0.04 6.97 6.83 3maxA1 GLN 258 HE22 -0.00 0.13 0.04 -0.04 7.69 7.82 3maxA1 PRO 259 HA -0.26 0.07 0.40 -0.51 4.44 4.15 3maxA1 PRO 259 HB2 0.01 0.08 0.00 -0.04 2.28 2.33 3maxA1 PRO 259 HB3 0.15 -0.05 -0.16 -0.04 2.02 1.92 3maxA1 PRO 259 HG2 -0.02 0.04 -0.08 -0.04 2.03 1.93 3maxA1 PRO 259 HG3 0.07 -0.05 -0.07 -0.04 2.03 1.94 3maxA1 PRO 259 HD2 -0.04 0.13 0.15 -0.04 3.68 3.88 3maxA1 PRO 259 HD3 0.09 0.05 -0.14 -0.04 3.65 3.60 3maxA1 SER 260 H -0.03 0.46 0.37 -0.55 8.46 8.71 3maxA1 SER 260 HA 0.02 0.29 1.10 -0.75 4.49 5.15 3maxA1 SER 260 HB2 0.19 0.00 0.23 -0.04 3.95 4.33 3maxA1 SER 260 HB3 0.06 0.02 0.13 -0.04 3.93 4.09 3maxA1 ALA 261 H -0.07 0.25 0.27 -0.55 8.40 8.30 3maxA1 ALA 261 HA -0.14 0.29 0.57 -0.75 4.34 4.30 3maxA1 ALA 261 HB3 -0.60 -0.01 -0.01 -0.04 1.41 0.75 3maxA1 VAL 262 H -0.06 0.66 0.28 -0.55 8.24 8.57 3maxA1 VAL 262 HA 0.02 0.25 1.05 -0.75 4.13 4.69 3maxA1 VAL 262 HB 0.03 0.01 0.00 -0.04 2.12 2.12 3maxA1 VAL 262 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 3maxA1 VAL 262 HG23 0.01 0.01 -0.28 -0.04 0.95 0.66 3maxA1 VAL 263 H 0.08 0.81 0.42 -0.55 8.24 9.00 3maxA1 VAL 263 HA 0.05 0.22 1.05 -0.75 4.13 4.68 3maxA1 VAL 263 HB 0.29 -0.04 0.15 -0.04 2.12 2.47 3maxA1 VAL 263 HG13 0.17 -0.04 -0.13 -0.04 0.97 0.92 3maxA1 VAL 263 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 3maxA1 LEU 264 H 0.04 0.80 0.34 -0.55 8.37 9.01 3maxA1 LEU 264 HA 0.00 0.27 1.08 -0.75 4.35 4.94 3maxA1 LEU 264 HB2 0.08 0.07 -0.09 -0.04 1.64 1.66 3maxA1 LEU 264 HB3 0.07 -0.01 0.13 -0.04 1.64 1.78 3maxA1 LEU 264 HG 0.11 -0.10 -0.34 -0.04 1.64 1.27 3maxA1 LEU 264 HD13 0.13 0.03 -0.13 -0.04 0.93 0.93 3maxA1 LEU 264 HD23 0.11 -0.00 -0.14 -0.04 0.89 0.82 3maxA1 GLN 265 H -0.05 0.75 0.44 -0.55 8.47 9.05 3maxA1 GLN 265 HA 0.12 0.10 0.85 -0.75 4.36 4.67 3maxA1 GLN 265 HB2 0.26 0.03 0.14 -0.04 2.15 2.54 3maxA1 GLN 265 HB3 0.12 -0.15 0.32 -0.04 2.02 2.27 3maxA1 GLN 265 HG2 0.09 0.27 0.17 -0.04 2.40 2.89 3maxA1 GLN 265 HG3 0.13 -0.12 0.09 -0.04 2.39 2.44 3maxA1 GLN 265 HE21 -0.37 -0.26 0.20 -0.04 6.97 6.50 3maxA1 GLN 265 HE22 -0.42 0.32 0.28 -0.04 7.69 7.83 3maxA1 CYS 266 H 0.21 0.77 0.21 -0.55 8.50 9.15 3maxA1 CYS 266 HA 0.24 0.13 0.66 -0.75 4.58 4.86 3maxA1 CYS 266 HB2 0.50 0.08 0.12 -0.04 2.97 3.63 3maxA1 CYS 266 HB3 0.58 -0.06 0.05 -0.04 2.97 3.50 3maxA1 GLY 267 H 0.24 0.05 -0.36 -0.55 8.43 7.82 3maxA1 GLY 267 HA2 0.43 0.06 0.14 -0.51 4.01 4.13 3maxA1 GLY 267 HA3 0.23 -0.19 0.33 -0.51 4.01 3.88 3maxA1 ALA 268 H 0.15 0.64 0.18 -0.55 8.40 8.82 3maxA1 ALA 268 HA -0.20 0.22 0.54 -0.75 4.34 4.14 3maxA1 ALA 268 HB3 -0.74 0.04 0.16 -0.04 1.41 0.83 3maxA1 ASP 269 H 0.07 0.08 -0.51 -0.55 8.40 7.50 3maxA1 ASP 269 HA 0.00 0.10 0.67 -0.75 4.63 4.65 3maxA1 ASP 269 HB2 0.24 0.06 0.15 -0.04 2.71 3.11 3maxA1 ASP 269 HB3 0.17 -0.14 0.06 -0.04 2.70 2.75 3maxA1 SER 270 H 0.10 0.25 -0.40 -0.55 8.46 7.86 3maxA1 SER 270 HA 0.02 0.04 0.67 -0.75 4.49 4.47 3maxA1 SER 270 HB2 0.37 -0.03 0.05 -0.04 3.95 4.30 3maxA1 SER 270 HB3 0.20 0.01 -0.06 -0.04 3.93 4.04 3maxA1 LEU 271 H -0.02 0.21 -0.44 -0.55 8.37 7.56 3maxA1 LEU 271 HA 0.00 0.10 0.51 -0.75 4.35 4.21 3maxA1 LEU 271 HB2 -0.12 -0.04 -0.01 -0.04 1.64 1.43 3maxA1 LEU 271 HB3 -0.10 0.11 -0.06 -0.04 1.64 1.55 3maxA1 LEU 271 HG -0.32 -0.06 -0.06 -0.04 1.64 1.16 3maxA1 LEU 271 HD13 -0.34 -0.02 -0.07 -0.04 0.93 0.47 3maxA1 LEU 271 HD23 -0.19 -0.03 -0.29 -0.04 0.89 0.33 3maxA1 SER 272 H -0.00 0.66 0.13 -0.55 8.46 8.70 3maxA1 SER 272 HA 0.03 0.20 0.53 -0.75 4.49 4.50 3maxA1 SER 272 HB2 -0.00 -0.04 -0.15 -0.04 3.95 3.72 3maxA1 SER 272 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 3maxA1 GLY 273 H 0.02 0.20 0.21 -0.55 8.43 8.31 3maxA1 GLY 273 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 3maxA1 GLY 273 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 3maxA1 ASP 274 H 0.02 0.35 -0.19 -0.55 8.40 8.03 3maxA1 ASP 274 HA 0.01 -0.09 0.50 -0.75 4.63 4.30 3maxA1 ASP 274 HB2 0.01 0.21 0.12 -0.04 2.71 3.01 3maxA1 ASP 274 HB3 0.07 0.05 0.14 -0.04 2.70 2.92 3maxA1 ARG 275 H 0.09 -0.07 0.09 -0.55 8.46 8.02 3maxA1 ARG 275 HA 0.04 0.17 0.36 -0.75 4.34 4.16 3maxA1 ARG 275 HB2 0.05 0.06 0.09 -0.04 1.90 2.05 3maxA1 ARG 275 HB3 0.13 -0.16 0.06 -0.04 1.80 1.78 3maxA1 ARG 275 HG2 0.01 -0.00 -0.12 -0.04 1.67 1.51 3maxA1 ARG 275 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 3maxA1 ARG 275 HD2 0.02 0.01 0.10 -0.04 3.22 3.30 3maxA1 ARG 275 HD3 0.06 0.02 0.11 -0.04 3.22 3.36 3maxA1 LEU 276 H 0.17 -0.23 -0.14 -0.55 8.37 7.63 3maxA1 LEU 276 HA 0.05 0.30 0.90 -0.75 4.35 4.84 3maxA1 LEU 276 HB2 0.10 -0.14 0.04 -0.04 1.64 1.60 3maxA1 LEU 276 HB3 0.00 0.04 0.04 -0.04 1.64 1.68 3maxA1 LEU 276 HG -0.18 -0.11 -0.06 -0.04 1.64 1.25 3maxA1 LEU 276 HD13 -0.64 -0.01 -0.02 -0.04 0.93 0.21 3maxA1 LEU 276 HD23 -0.09 0.07 -0.10 -0.04 0.89 0.72 3maxA1 GLY 277 H 0.15 -0.20 -0.03 -0.55 8.43 7.80 3maxA1 GLY 277 HA2 0.14 0.08 0.54 -0.51 4.01 4.26 3maxA1 GLY 277 HA3 0.05 0.19 0.41 -0.51 4.01 4.15 3maxA1 CYS 278 H -0.09 0.07 0.15 -0.55 8.50 8.08 3maxA1 CYS 278 HA 0.06 0.28 0.89 -0.75 4.58 5.07 3maxA1 CYS 278 HB2 0.04 0.00 0.25 -0.04 2.97 3.22 3maxA1 CYS 278 HB3 0.04 0.00 -0.03 -0.04 2.97 2.94 3maxA1 PHE 279 H 0.14 0.10 -0.01 -0.55 8.34 8.02 3maxA1 PHE 279 HA 0.01 -0.03 0.80 -0.75 4.62 4.64 3maxA1 PHE 279 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 3maxA1 PHE 279 HB3 0.02 0.06 0.08 -0.04 3.06 3.17 3maxA1 PHE 279 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.15 3maxA1 PHE 279 HE2 0.15 0.12 -0.24 -0.04 7.38 7.37 3maxA1 PHE 279 HZ 0.15 0.06 -0.42 -0.04 7.32 7.08 3maxA1 ASN 280 H 0.04 0.64 0.06 -0.55 8.53 8.72 3maxA1 ASN 280 HA 0.04 0.04 0.80 -0.75 4.76 4.89 3maxA1 ASN 280 HB2 0.02 -0.02 -0.23 -0.04 2.88 2.61 3maxA1 ASN 280 HB3 -0.01 0.11 -0.09 -0.04 2.79 2.76 3maxA1 ASN 280 HD21 -0.01 0.48 0.09 -0.04 7.03 7.56 3maxA1 ASN 280 HD22 -0.01 0.08 -0.01 -0.04 7.74 7.76 3maxA1 LEU 281 H 0.06 0.29 -0.04 -0.55 8.37 8.13 3maxA1 LEU 281 HA -0.05 -0.01 0.73 -0.75 4.35 4.27 3maxA1 LEU 281 HB2 0.01 0.08 -0.01 -0.04 1.64 1.68 3maxA1 LEU 281 HB3 -0.08 -0.00 -0.06 -0.04 1.64 1.45 3maxA1 LEU 281 HG -0.04 -0.00 -0.05 -0.04 1.64 1.51 3maxA1 LEU 281 HD13 -0.40 0.02 -0.15 -0.04 0.93 0.36 3maxA1 LEU 281 HD23 -0.19 -0.04 -0.36 -0.04 0.89 0.26 3maxA1 THR 282 H -0.04 0.02 0.21 -0.55 8.28 7.92 3maxA1 THR 282 HA -0.04 0.27 0.73 -0.75 4.39 4.60 3maxA1 THR 282 HB -0.03 0.08 0.23 -0.04 4.32 4.56 3maxA1 THR 282 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.17 3maxA1 VAL 283 H -0.03 0.19 0.19 -0.55 8.24 8.04 3maxA1 VAL 283 HA -0.04 0.13 0.54 -0.75 4.13 4.00 3maxA1 VAL 283 HB -0.05 -0.06 0.15 -0.04 2.12 2.12 3maxA1 VAL 283 HG13 -0.06 0.05 -0.12 -0.04 0.97 0.79 3maxA1 VAL 283 HG23 -0.15 0.03 0.04 -0.04 0.95 0.83 3maxA1 LYS 284 H -0.01 0.07 -0.06 -0.55 8.42 7.87 3maxA1 LYS 284 HA 0.08 0.18 0.45 -0.75 4.32 4.28 3maxA1 LYS 284 HB2 -0.10 -0.07 0.11 -0.04 1.87 1.77 3maxA1 LYS 284 HB3 -0.06 0.08 -0.05 -0.04 1.79 1.72 3maxA1 LYS 284 HG2 -0.20 0.10 0.01 -0.04 1.46 1.32 3maxA1 LYS 284 HG3 -0.52 -0.05 0.01 -0.04 1.46 0.86 3maxA1 LYS 284 HD2 -0.34 -0.03 0.03 -0.04 1.69 1.31 3maxA1 LYS 284 HD3 -0.19 0.03 -0.00 -0.04 1.68 1.47 3maxA1 LYS 284 HE2 -0.30 0.06 -0.01 -0.04 2.99 2.69 3maxA1 LYS 284 HE3 -1.17 -0.01 -0.00 -0.04 2.99 1.77 3maxA1 GLY 285 H -0.02 -0.04 -0.22 -0.55 8.43 7.61 3maxA1 GLY 285 HA2 -0.04 0.13 0.44 -0.51 4.01 4.03 3maxA1 GLY 285 HA3 -0.07 -0.09 0.30 -0.51 4.01 3.64 3maxA1 HIS 286 H 0.05 0.39 -0.30 -0.55 8.41 8.01 3maxA1 HIS 286 HA -0.25 0.06 0.38 -0.75 4.63 4.07 3maxA1 HIS 286 HB2 -0.10 0.04 0.00 -0.04 3.26 3.16 3maxA1 HIS 286 HB3 -0.03 0.07 0.11 -0.04 3.20 3.30 3maxA1 HIS 286 HD2 -0.08 -0.06 -0.18 -0.04 6.97 6.61 3maxA1 HIS 286 HE1 0.23 0.13 -0.20 -0.04 7.75 7.86 3maxA1 ALA 287 H 0.16 0.64 -0.07 -0.55 8.40 8.59 3maxA1 ALA 287 HA 0.14 0.01 0.38 -0.75 4.34 4.12 3maxA1 ALA 287 HB3 0.30 0.01 0.04 -0.04 1.41 1.73 3maxA1 LYS 288 H 0.02 0.42 -0.38 -0.55 8.42 7.92 3maxA1 LYS 288 HA 0.03 0.03 0.41 -0.75 4.32 4.03 3maxA1 LYS 288 HB2 -0.00 0.07 0.14 -0.04 1.87 2.03 3maxA1 LYS 288 HB3 -0.07 0.14 0.02 -0.04 1.79 1.84 3maxA1 LYS 288 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.40 3maxA1 LYS 288 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 3maxA1 LYS 288 HD2 0.03 0.01 0.02 -0.04 1.69 1.72 3maxA1 LYS 288 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3maxA1 LYS 288 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3maxA1 LYS 288 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 3maxA1 CYS 289 H -0.22 0.45 -0.43 -0.55 8.50 7.74 3maxA1 CYS 289 HA -0.45 0.01 0.34 -0.75 4.58 3.73 3maxA1 CYS 289 HB2 -0.44 0.16 0.09 -0.04 2.97 2.74 3maxA1 CYS 289 HB3 -0.84 -0.04 -0.04 -0.04 2.97 2.01 3maxA1 VAL 290 H -0.03 0.22 -0.21 -0.55 8.24 7.67 3maxA1 VAL 290 HA 0.09 0.03 0.39 -0.75 4.13 3.89 3maxA1 VAL 290 HB 0.07 0.13 0.12 -0.04 2.12 2.40 3maxA1 VAL 290 HG13 0.10 0.02 -0.15 -0.04 0.97 0.91 3maxA1 VAL 290 HG23 0.15 -0.02 -0.02 -0.04 0.95 1.02 3maxA1 GLU 291 H 0.04 0.42 -0.09 -0.55 8.60 8.43 3maxA1 GLU 291 HA 0.04 0.08 0.38 -0.75 4.29 4.04 3maxA1 GLU 291 HB2 0.04 0.07 0.13 -0.04 2.09 2.30 3maxA1 GLU 291 HB3 0.03 0.00 -0.03 -0.04 1.99 1.96 3maxA1 GLU 291 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 3maxA1 GLU 291 HG3 0.03 0.07 -0.02 -0.04 2.34 2.38 3maxA1 VAL 292 H 0.12 0.52 -0.22 -0.55 8.24 8.11 3maxA1 VAL 292 HA 0.11 0.01 0.30 -0.75 4.13 3.80 3maxA1 VAL 292 HB 0.43 0.07 0.11 -0.04 2.12 2.69 3maxA1 VAL 292 HG13 0.33 -0.01 -0.19 -0.04 0.97 1.06 3maxA1 VAL 292 HG23 0.20 -0.00 0.00 -0.04 0.95 1.11 3maxA1 VAL 293 H 0.26 0.45 -0.14 -0.55 8.24 8.25 3maxA1 VAL 293 HA 0.38 0.02 0.32 -0.75 4.13 4.11 3maxA1 VAL 293 HB 0.18 0.04 0.09 -0.04 2.12 2.38 3maxA1 VAL 293 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 3maxA1 VAL 293 HG23 0.32 0.03 -0.01 -0.04 0.95 1.25 3maxA1 LYS 294 H 0.13 0.58 -0.13 -0.55 8.42 8.45 3maxA1 LYS 294 HA 0.09 0.00 0.44 -0.75 4.32 4.10 3maxA1 LYS 294 HB2 0.06 0.16 0.17 -0.04 1.87 2.22 3maxA1 LYS 294 HB3 0.03 0.02 -0.13 -0.04 1.79 1.67 3maxA1 LYS 294 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 3maxA1 LYS 294 HG3 0.05 -0.09 -0.01 -0.04 1.46 1.37 3maxA1 LYS 294 HD2 0.03 -0.15 -0.27 -0.04 1.69 1.26 3maxA1 LYS 294 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 3maxA1 LYS 294 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 3maxA1 LYS 294 HE3 0.01 0.13 0.10 -0.04 2.99 3.19 3maxA1 THR 295 H 0.03 0.41 -0.33 -0.55 8.28 7.84 3maxA1 THR 295 HA -0.06 0.06 0.34 -0.75 4.39 3.97 3maxA1 THR 295 HB -0.20 -0.07 0.09 -0.04 4.32 4.09 3maxA1 THR 295 HG23 -0.05 0.07 0.03 -0.04 1.22 1.23 3maxA1 PHE 296 H 0.17 0.39 -0.41 -0.55 8.34 7.93 3maxA1 PHE 296 HA 0.02 0.07 0.55 -0.75 4.62 4.50 3maxA1 PHE 296 HB2 0.03 0.11 0.05 -0.04 3.15 3.30 3maxA1 PHE 296 HB3 0.02 0.00 0.05 -0.04 3.06 3.09 3maxA1 PHE 296 HD2 0.03 0.10 0.03 -0.04 7.28 7.40 3maxA1 PHE 296 HE2 0.03 -0.06 -0.11 -0.04 7.38 7.19 3maxA1 PHE 296 HZ 0.02 -0.11 -0.09 -0.04 7.32 7.10 3maxA1 ASN 297 H 0.08 0.43 -0.33 -0.55 8.53 8.17 3maxA1 ASN 297 HA 0.05 0.05 0.29 -0.75 4.76 4.39 3maxA1 ASN 297 HB2 0.04 0.08 -0.29 -0.04 2.88 2.66 3maxA1 ASN 297 HB3 0.03 -0.08 0.17 -0.04 2.79 2.88 3maxA1 ASN 297 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 3maxA1 ASN 297 HD22 0.00 -0.08 -0.03 -0.04 7.74 7.58 3maxA1 LEU 298 H 0.10 0.05 -0.22 -0.55 8.37 7.76 3maxA1 LEU 298 HA 0.05 0.23 0.81 -0.75 4.35 4.68 3maxA1 LEU 298 HB2 0.07 -0.12 -0.16 -0.04 1.64 1.38 3maxA1 LEU 298 HB3 0.02 0.04 -0.19 -0.04 1.64 1.47 3maxA1 LEU 298 HG 0.11 0.10 -0.32 -0.04 1.64 1.49 3maxA1 LEU 298 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.66 3maxA1 LEU 298 HD23 0.04 0.03 0.02 -0.04 0.89 0.93 3maxA1 PRO 299 HA 0.01 0.25 0.62 -0.51 4.44 4.81 3maxA1 PRO 299 HB2 -0.10 -0.13 0.20 -0.04 2.28 2.21 3maxA1 PRO 299 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 3maxA1 PRO 299 HG2 0.10 0.10 0.21 -0.04 2.03 2.39 3maxA1 PRO 299 HG3 0.05 0.03 0.17 -0.04 2.03 2.24 3maxA1 PRO 299 HD2 0.02 0.30 0.27 -0.04 3.68 4.23 3maxA1 PRO 299 HD3 0.04 0.16 0.23 -0.04 3.65 4.04 3maxA1 LEU 300 H 0.00 0.51 0.39 -0.55 8.37 8.73 3maxA1 LEU 300 HA -0.00 0.29 1.07 -0.75 4.35 4.96 3maxA1 LEU 300 HB2 0.04 0.17 -0.16 -0.04 1.64 1.64 3maxA1 LEU 300 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 3maxA1 LEU 300 HG 0.01 -0.14 -0.33 -0.04 1.64 1.14 3maxA1 LEU 300 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 3maxA1 LEU 300 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.78 3maxA1 LEU 301 H -0.01 0.70 0.41 -0.55 8.37 8.92 3maxA1 LEU 301 HA -0.06 0.18 1.01 -0.75 4.35 4.72 3maxA1 LEU 301 HB2 -0.04 0.06 0.00 -0.04 1.64 1.62 3maxA1 LEU 301 HB3 -0.02 -0.04 0.22 -0.04 1.64 1.76 3maxA1 LEU 301 HG -0.07 -0.08 -0.29 -0.04 1.64 1.16 3maxA1 LEU 301 HD13 -0.12 0.02 -0.10 -0.04 0.93 0.69 3maxA1 LEU 301 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.71 3maxA1 MET 302 H -0.15 0.78 0.38 -0.55 8.47 8.94 3maxA1 MET 302 HA -0.04 0.25 1.03 -0.75 4.52 5.00 3maxA1 MET 302 HB2 -0.31 -0.02 0.17 -0.04 2.15 1.95 3maxA1 MET 302 HB3 -0.18 -0.03 0.01 -0.04 2.03 1.78 3maxA1 MET 302 HG2 0.04 -0.00 -0.06 -0.04 2.63 2.57 3maxA1 MET 302 HG3 -0.02 0.02 -0.23 -0.04 2.56 2.29 3maxA1 MET 302 HE3 0.21 -0.01 -0.10 -0.04 2.10 2.16 3maxA1 LEU 303 H -0.01 0.73 0.41 -0.55 8.37 8.96 3maxA1 LEU 303 HA -0.25 0.19 0.89 -0.75 4.35 4.42 3maxA1 LEU 303 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 3maxA1 LEU 303 HB3 -0.04 -0.18 -0.12 -0.04 1.64 1.25 3maxA1 LEU 303 HG -0.04 0.11 -0.43 -0.04 1.64 1.23 3maxA1 LEU 303 HD13 0.04 -0.05 -0.11 -0.04 0.93 0.76 3maxA1 LEU 303 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.61 3maxA1 GLY 304 H -0.11 0.19 -0.02 -0.55 8.43 7.94 3maxA1 GLY 304 HA2 -0.48 0.10 0.54 -0.51 4.01 3.66 3maxA1 GLY 304 HA3 -0.57 0.27 0.45 -0.51 4.01 3.65 3maxA1 GLY 305 H 0.32 0.36 0.20 -0.55 8.43 8.76 3maxA1 GLY 305 HA2 0.11 0.14 0.33 -0.51 4.01 4.08 3maxA1 GLY 305 HA3 0.14 -0.09 0.63 -0.51 4.01 4.19 3maxA1 GLY 306 H 0.16 0.02 0.18 -0.55 8.43 8.25 3maxA1 GLY 306 HA2 0.09 0.22 0.43 -0.51 4.01 4.24 3maxA1 GLY 306 HA3 0.23 -0.04 0.37 -0.51 4.01 4.06 3maxA1 GLY 307 H -1.42 0.14 0.02 -0.55 8.43 6.62 3maxA1 GLY 307 HA2 -0.32 -0.06 0.15 -0.51 4.01 3.27 3maxA1 GLY 307 HA3 -0.46 0.23 0.60 -0.51 4.01 3.87 3maxA1 TYR 308 H -0.13 -0.01 0.20 -0.55 8.29 7.80 3maxA1 TYR 308 HA -0.03 0.34 0.80 -0.75 4.56 4.92 3maxA1 TYR 308 HB2 0.02 -0.21 0.12 -0.04 3.06 2.95 3maxA1 TYR 308 HB3 0.00 0.19 0.15 -0.04 2.98 3.28 3maxA1 TYR 308 HD2 0.05 0.18 -0.09 -0.04 7.15 7.26 3maxA1 TYR 308 HE2 0.21 0.04 -0.05 -0.04 6.85 7.00 3maxA1 THR 309 H -0.07 -0.00 0.15 -0.55 8.28 7.82 3maxA1 THR 309 HA -0.02 0.26 0.92 -0.75 4.39 4.80 3maxA1 THR 309 HB -0.07 -0.04 0.20 -0.04 4.32 4.36 3maxA1 THR 309 HG23 -0.06 0.00 0.04 -0.04 1.22 1.17 3maxA1 ILE 310 H -0.05 0.29 0.06 -0.55 8.25 8.00 3maxA1 ILE 310 HA -0.20 0.03 -0.08 -0.75 4.18 3.17 3maxA1 ILE 310 HB -0.19 -0.02 0.08 -0.04 1.89 1.72 3maxA1 ILE 310 HG12 0.02 0.02 0.11 -0.04 1.49 1.61 3maxA1 ILE 310 HG13 -0.08 0.03 -0.06 -0.04 1.21 1.06 3maxA1 ILE 310 HG23 -0.06 0.06 -0.00 -0.04 0.93 0.89 3maxA1 ILE 310 HD13 0.07 0.01 -0.01 -0.04 0.88 0.91 3maxA1 ARG 311 H -0.12 0.14 -0.04 -0.55 8.46 7.88 3maxA1 ARG 311 HA -0.33 0.07 0.50 -0.75 4.34 3.82 3maxA1 ARG 311 HB2 -0.26 0.08 -0.03 -0.04 1.90 1.64 3maxA1 ARG 311 HB3 -0.26 0.08 0.09 -0.04 1.80 1.67 3maxA1 ARG 311 HG2 -0.10 -0.22 -0.01 -0.04 1.67 1.30 3maxA1 ARG 311 HG3 -0.07 0.02 -0.16 -0.04 1.67 1.43 3maxA1 ARG 311 HD2 -0.11 0.13 0.09 -0.04 3.22 3.29 3maxA1 ARG 311 HD3 -0.12 0.06 0.13 -0.04 3.22 3.24 3maxA1 ASN 312 H -0.13 0.24 -0.22 -0.55 8.53 7.87 3maxA1 ASN 312 HA -0.09 0.16 0.52 -0.75 4.76 4.60 3maxA1 ASN 312 HB2 -0.15 0.05 0.09 -0.04 2.88 2.82 3maxA1 ASN 312 HB3 -0.16 -0.03 0.01 -0.04 2.79 2.57 3maxA1 ASN 312 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 3maxA1 ASN 312 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 3maxA1 VAL 313 H -0.29 0.31 -0.10 -0.55 8.24 7.60 3maxA1 VAL 313 HA -0.84 0.03 0.53 -0.75 4.13 3.10 3maxA1 VAL 313 HB -0.41 0.12 0.10 -0.04 2.12 1.89 3maxA1 VAL 313 HG13 -1.20 0.02 -0.09 -0.04 0.97 -0.35 3maxA1 VAL 313 HG23 -0.45 0.08 -0.17 -0.04 0.95 0.37 3maxA1 ALA 314 H -0.21 0.54 -0.16 -0.55 8.40 8.03 3maxA1 ALA 314 HA -0.10 -0.01 0.35 -0.75 4.34 3.82 3maxA1 ALA 314 HB3 0.10 0.04 -0.03 -0.04 1.41 1.48 3maxA1 ARG 315 H -0.03 0.39 -0.18 -0.55 8.46 8.09 3maxA1 ARG 315 HA -0.08 0.05 0.44 -0.75 4.34 4.00 3maxA1 ARG 315 HB2 -0.12 -0.00 0.21 -0.04 1.90 1.95 3maxA1 ARG 315 HB3 -0.15 0.11 0.09 -0.04 1.80 1.80 3maxA1 ARG 315 HG2 -0.10 -0.00 0.12 -0.04 1.67 1.65 3maxA1 ARG 315 HG3 0.17 0.07 0.12 -0.04 1.67 1.99 3maxA1 ARG 315 HD2 0.03 -0.16 -0.11 -0.04 3.22 2.93 3maxA1 ARG 315 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.13 3maxA1 CYS 316 H -0.29 0.55 -0.17 -0.55 8.50 8.04 3maxA1 CYS 316 HA -0.11 -0.04 0.35 -0.75 4.58 4.02 3maxA1 CYS 316 HB2 -0.40 0.08 0.18 -0.04 2.97 2.79 3maxA1 CYS 316 HB3 -0.74 0.05 0.23 -0.04 2.97 2.47 3maxA1 TRP 317 H -0.37 0.59 -0.07 -0.55 7.97 7.58 3maxA1 TRP 317 HA -0.73 0.04 0.29 -0.75 4.62 3.47 3maxA1 TRP 317 HB2 -0.73 0.08 0.08 -0.04 3.23 2.61 3maxA1 TRP 317 HB3 -2.35 -0.04 0.00 -0.04 3.23 0.80 3maxA1 TRP 317 HD1 -0.67 -0.00 -0.19 -0.04 7.22 6.31 3maxA1 TRP 317 HE1 -0.10 0.57 0.03 -0.04 10.20 10.66 3maxA1 TRP 317 HE3 -0.32 -0.01 -0.05 -0.04 7.59 7.17 3maxA1 TRP 317 HZ2 -0.01 -0.14 -0.06 -0.04 7.44 7.19 3maxA1 TRP 317 HZ3 -0.00 -0.03 -0.05 -0.04 7.13 7.00 3maxA1 TRP 317 HH2 0.00 0.13 0.09 -0.04 7.19 7.37 3maxA1 THR 318 H -0.03 0.47 -0.24 -0.55 8.28 7.94 3maxA1 THR 318 HA 0.11 0.01 0.54 -0.75 4.39 4.30 3maxA1 THR 318 HB -0.00 0.10 0.18 -0.04 4.32 4.55 3maxA1 THR 318 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 3maxA1 TYR 319 H 0.07 0.65 -0.07 -0.55 8.29 8.39 3maxA1 TYR 319 HA -0.10 0.07 0.40 -0.75 4.56 4.18 3maxA1 TYR 319 HB2 -0.17 0.05 0.08 -0.04 3.06 2.98 3maxA1 TYR 319 HB3 -0.05 0.08 0.12 -0.04 2.98 3.09 3maxA1 TYR 319 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 3maxA1 TYR 319 HE2 0.09 0.00 -0.06 -0.04 6.85 6.84 3maxA1 GLU 320 H 0.13 0.51 -0.15 -0.55 8.60 8.54 3maxA1 GLU 320 HA 0.02 0.02 0.45 -0.75 4.29 4.02 3maxA1 GLU 320 HB2 0.25 0.03 0.07 -0.04 2.09 2.40 3maxA1 GLU 320 HB3 0.39 -0.01 -0.00 -0.04 1.99 2.33 3maxA1 GLU 320 HG2 0.21 -0.05 0.01 -0.04 2.34 2.46 3maxA1 GLU 320 HG3 0.23 0.09 0.04 -0.04 2.34 2.66 3maxA1 THR 321 H 0.28 0.46 -0.30 -0.55 8.28 8.18 3maxA1 THR 321 HA 0.27 0.02 0.54 -0.75 4.39 4.47 3maxA1 THR 321 HB 0.20 0.17 0.16 -0.04 4.32 4.81 3maxA1 THR 321 HG23 0.10 -0.02 -0.13 -0.04 1.22 1.14 3maxA1 ALA 322 H -0.03 0.47 -0.16 -0.55 8.40 8.14 3maxA1 ALA 322 HA -0.07 0.02 0.35 -0.75 4.34 3.89 3maxA1 ALA 322 HB3 -0.19 0.11 0.11 -0.04 1.41 1.40 3maxA1 VAL 323 H -0.23 0.53 -0.13 -0.55 8.24 7.85 3maxA1 VAL 323 HA -0.16 0.01 0.45 -0.75 4.13 3.68 3maxA1 VAL 323 HB -0.09 0.03 0.12 -0.04 2.12 2.14 3maxA1 VAL 323 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 3maxA1 VAL 323 HG23 -0.48 0.02 -0.05 -0.04 0.95 0.39 3maxA1 ALA 324 H 0.03 0.48 -0.22 -0.55 8.40 8.13 3maxA1 ALA 324 HA 0.02 0.03 0.34 -0.75 4.34 3.98 3maxA1 ALA 324 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 3maxA1 LEU 325 H -0.01 0.33 -0.43 -0.55 8.37 7.71 3maxA1 LEU 325 HA -0.01 0.14 0.57 -0.75 4.35 4.30 3maxA1 LEU 325 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 3maxA1 LEU 325 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 3maxA1 LEU 325 HG 0.01 0.02 -0.08 -0.04 1.64 1.54 3maxA1 LEU 325 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.69 3maxA1 LEU 325 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 3maxA1 ASP 326 H -0.03 0.47 -0.50 -0.55 8.40 7.79 3maxA1 ASP 326 HA -0.03 -0.03 0.27 -0.75 4.63 4.08 3maxA1 ASP 326 HB2 -0.01 0.09 0.01 -0.04 2.71 2.75 3maxA1 ASP 326 HB3 -0.01 -0.12 0.19 -0.04 2.70 2.72 3maxA1 CYS 327 H -0.06 0.71 -0.14 -0.55 8.50 8.47 3maxA1 CYS 327 HA -0.03 0.10 0.86 -0.75 4.58 4.76 3maxA1 CYS 327 HB2 -0.04 0.14 -0.19 -0.04 2.97 2.84 3maxA1 CYS 327 HB3 -0.06 -0.07 0.04 -0.04 2.97 2.84 3maxA1 GLU 328 H -0.01 0.16 0.07 -0.55 8.60 8.28 3maxA1 GLU 328 HA 0.02 0.01 0.48 -0.75 4.29 4.05 3maxA1 GLU 328 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 3maxA1 GLU 328 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.89 3maxA1 GLU 328 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 3maxA1 GLU 328 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 3maxA1 ILE 329 H 0.05 0.14 0.16 -0.55 8.25 8.06 3maxA1 ILE 329 HA 0.03 0.24 0.84 -0.75 4.18 4.54 3maxA1 ILE 329 HB -0.50 0.08 0.01 -0.04 1.89 1.44 3maxA1 ILE 329 HG12 -0.09 0.04 0.02 -0.04 1.49 1.42 3maxA1 ILE 329 HG13 -0.10 -0.06 -0.07 -0.04 1.21 0.94 3maxA1 ILE 329 HG23 -0.16 0.03 -0.19 -0.04 0.93 0.57 3maxA1 ILE 329 HD13 -0.71 -0.01 -0.10 -0.04 0.88 0.01 3maxA1 PRO 330 HA 0.10 -0.01 0.39 -0.51 4.44 4.42 3maxA1 PRO 330 HB2 0.12 -0.05 0.02 -0.04 2.28 2.34 3maxA1 PRO 330 HB3 0.09 0.00 0.11 -0.04 2.02 2.18 3maxA1 PRO 330 HG2 0.23 0.17 0.07 -0.04 2.03 2.46 3maxA1 PRO 330 HG3 0.11 0.03 0.08 -0.04 2.03 2.21 3maxA1 PRO 330 HD2 0.35 0.14 0.20 -0.04 3.68 4.33 3maxA1 PRO 330 HD3 0.13 0.17 0.17 -0.04 3.65 4.07 3maxA1 ASN 331 H 0.10 0.10 0.19 -0.55 8.53 8.38 3maxA1 ASN 331 HA 0.10 0.05 0.55 -0.75 4.76 4.70 3maxA1 ASN 331 HB2 0.11 0.05 0.16 -0.04 2.88 3.16 3maxA1 ASN 331 HB3 0.08 0.04 0.11 -0.04 2.79 2.97 3maxA1 ASN 331 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 3maxA1 ASN 331 HD22 0.05 0.06 -0.01 -0.04 7.74 7.80 3maxA1 GLU 332 H 0.09 -0.00 -0.13 -0.55 8.60 8.02 3maxA1 GLU 332 HA 0.09 0.09 0.52 -0.75 4.29 4.24 3maxA1 GLU 332 HB2 0.07 -0.06 0.08 -0.04 2.09 2.13 3maxA1 GLU 332 HB3 0.06 -0.04 0.08 -0.04 1.99 2.06 3maxA1 GLU 332 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.25 3maxA1 GLU 332 HG3 0.07 0.20 -0.25 -0.04 2.34 2.32 3maxA1 LEU 333 H 0.09 0.50 0.34 -0.55 8.37 8.75 3maxA1 LEU 333 HA -0.11 0.11 0.35 -0.75 4.35 3.94 3maxA1 LEU 333 HB2 0.11 0.03 0.04 -0.04 1.64 1.78 3maxA1 LEU 333 HB3 -0.08 0.06 -0.10 -0.04 1.64 1.48 3maxA1 LEU 333 HG -0.04 -0.09 -0.51 -0.04 1.64 0.96 3maxA1 LEU 333 HD13 -0.35 -0.03 -0.21 -0.04 0.93 0.30 3maxA1 LEU 333 HD23 -0.17 -0.00 -0.15 -0.04 0.89 0.52 3maxA1 PRO 334 HA -0.10 0.02 0.56 -0.51 4.44 4.40 3maxA1 PRO 334 HB2 -0.17 0.12 -0.01 -0.04 2.28 2.18 3maxA1 PRO 334 HB3 -0.26 0.05 0.07 -0.04 2.02 1.84 3maxA1 PRO 334 HG2 -0.40 -0.04 -0.09 -0.04 2.03 1.45 3maxA1 PRO 334 HG3 -0.90 0.05 -0.25 -0.04 2.03 0.88 3maxA1 PRO 334 HD2 -0.72 -0.02 0.13 -0.04 3.68 3.03 3maxA1 PRO 334 HD3 -1.34 0.23 0.14 -0.04 3.65 2.64 3maxA1 TYR 335 H -0.06 0.07 0.13 -0.55 8.29 7.89 3maxA1 TYR 335 HA -0.57 0.01 0.53 -0.75 4.56 3.78 3maxA1 TYR 335 HB2 -0.40 0.02 0.13 -0.04 3.06 2.77 3maxA1 TYR 335 HB3 -0.21 0.01 0.04 -0.04 2.98 2.78 3maxA1 TYR 335 HD2 -0.67 0.02 -0.07 -0.04 7.15 6.39 3maxA1 TYR 335 HE2 -0.13 -0.03 -0.04 -0.04 6.85 6.60 3maxA1 ASN 336 H -1.05 0.22 0.23 -0.55 8.53 7.38 3maxA1 ASN 336 HA -0.20 0.17 0.52 -0.75 4.76 4.49 3maxA1 ASN 336 HB2 -0.00 -0.11 -0.05 -0.04 2.88 2.68 3maxA1 ASN 336 HB3 -0.07 0.31 -0.26 -0.04 2.79 2.73 3maxA1 ASN 336 HD21 0.11 -0.03 -0.17 -0.04 7.03 6.91 3maxA1 ASN 336 HD22 0.02 0.56 -0.22 -0.04 7.74 8.06 3maxA1 ASP 337 H -0.18 0.22 0.09 -0.55 8.40 7.98 3maxA1 ASP 337 HA -0.27 0.12 0.37 -0.75 4.63 4.10 3maxA1 ASP 337 HB2 -0.62 -0.01 0.07 -0.04 2.71 2.11 3maxA1 ASP 337 HB3 -0.72 0.02 0.07 -0.04 2.70 2.03 3maxA1 TYR 338 H 0.01 0.10 -0.53 -0.55 8.29 7.33 3maxA1 TYR 338 HA 0.17 0.22 0.83 -0.75 4.56 5.02 3maxA1 TYR 338 HB2 0.07 0.07 -0.02 -0.04 3.06 3.14 3maxA1 TYR 338 HB3 -0.51 -0.02 0.11 -0.04 2.98 2.51 3maxA1 TYR 338 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 3maxA1 TYR 338 HE2 0.16 0.05 -0.11 -0.04 6.85 6.91 3maxA1 PHE 339 H 0.14 0.40 -0.20 -0.55 8.34 8.13 3maxA1 PHE 339 HA 0.39 0.11 0.19 -0.75 4.62 4.56 3maxA1 PHE 339 HB2 -0.40 -0.01 0.20 -0.04 3.15 2.89 3maxA1 PHE 339 HB3 0.01 0.00 0.08 -0.04 3.06 3.11 3maxA1 PHE 339 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 3maxA1 PHE 339 HE2 -0.32 0.13 -0.16 -0.04 7.38 6.98 3maxA1 PHE 339 HZ -0.31 0.06 -0.05 -0.04 7.32 6.98 3maxA1 GLU 340 H 0.32 0.10 -0.27 -0.55 8.60 8.20 3maxA1 GLU 340 HA 0.30 0.10 0.34 -0.75 4.29 4.27 3maxA1 GLU 340 HB2 0.11 0.03 0.07 -0.04 2.09 2.25 3maxA1 GLU 340 HB3 0.20 0.01 0.06 -0.04 1.99 2.22 3maxA1 GLU 340 HG2 -0.03 0.04 -0.24 -0.04 2.34 2.07 3maxA1 GLU 340 HG3 0.03 0.02 -0.05 -0.04 2.34 2.31 3maxA1 TYR 341 H 0.35 0.44 -0.29 -0.55 8.29 8.23 3maxA1 TYR 341 HA -0.17 0.05 0.44 -0.75 4.56 4.12 3maxA1 TYR 341 HB2 -0.73 0.20 0.08 -0.04 3.06 2.57 3maxA1 TYR 341 HB3 -0.57 -0.12 0.06 -0.04 2.98 2.31 3maxA1 TYR 341 HD2 -0.06 -0.06 0.02 -0.04 7.15 7.01 3maxA1 TYR 341 HE2 0.15 0.00 0.00 -0.04 6.85 6.96 3maxA1 PHE 342 H 0.06 0.42 -0.39 -0.55 8.34 7.88 3maxA1 PHE 342 HA -0.12 0.13 0.64 -0.75 4.62 4.52 3maxA1 PHE 342 HB2 -0.11 0.13 0.05 -0.04 3.15 3.19 3maxA1 PHE 342 HB3 -0.11 -0.02 0.11 -0.04 3.06 3.00 3maxA1 PHE 342 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 3maxA1 PHE 342 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3maxA1 PHE 342 HZ -0.06 -0.05 -0.11 -0.04 7.32 7.06 3maxA1 GLY 343 H -0.28 0.28 -0.29 -0.55 8.43 7.59 3maxA1 GLY 343 HA2 -1.55 0.00 0.37 -0.51 4.01 2.33 3maxA1 GLY 343 HA3 -0.62 0.09 0.27 -0.51 4.01 3.23 3maxA1 PRO 344 HA -0.39 0.06 0.33 -0.51 4.44 3.92 3maxA1 PRO 344 HB2 -0.07 0.05 0.07 -0.04 2.28 2.28 3maxA1 PRO 344 HB3 -0.09 0.02 0.10 -0.04 2.02 2.00 3maxA1 PRO 344 HG2 -0.10 0.03 0.03 -0.04 2.03 1.95 3maxA1 PRO 344 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 3maxA1 PRO 344 HD2 -0.14 0.06 0.21 -0.04 3.68 3.77 3maxA1 PRO 344 HD3 -0.13 0.13 0.32 -0.04 3.65 3.93 3maxA1 ASP 345 H -0.31 0.20 -0.02 -0.55 8.40 7.72 3maxA1 ASP 345 HA -0.05 0.14 0.53 -0.75 4.63 4.51 3maxA1 ASP 345 HB2 -0.03 -0.00 -0.00 -0.04 2.71 2.64 3maxA1 ASP 345 HB3 -0.07 -0.02 0.04 -0.04 2.70 2.62 3maxA1 PHE 346 H -0.43 0.55 0.18 -0.55 8.34 8.09 3maxA1 PHE 346 HA -0.13 0.06 0.23 -0.75 4.62 4.03 3maxA1 PHE 346 HB2 -0.01 0.18 0.07 -0.04 3.15 3.34 3maxA1 PHE 346 HB3 -0.18 -0.01 0.13 -0.04 3.06 2.95 3maxA1 PHE 346 HD2 -0.46 0.10 -0.24 -0.04 7.28 6.64 3maxA1 PHE 346 HE2 -0.15 0.03 -0.11 -0.04 7.38 7.10 3maxA1 PHE 346 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 3maxA1 LYS 347 H -0.01 0.05 -0.14 -0.55 8.42 7.77 3maxA1 LYS 347 HA 0.05 0.25 0.97 -0.75 4.32 4.83 3maxA1 LYS 347 HB2 0.00 0.05 -0.04 -0.04 1.87 1.84 3maxA1 LYS 347 HB3 0.03 -0.12 0.06 -0.04 1.79 1.72 3maxA1 LYS 347 HG2 0.03 0.01 -0.20 -0.04 1.46 1.27 3maxA1 LYS 347 HG3 0.03 -0.05 -0.07 -0.04 1.46 1.33 3maxA1 LYS 347 HD2 0.06 -0.06 -0.18 -0.04 1.69 1.47 3maxA1 LYS 347 HD3 0.09 0.15 -0.28 -0.04 1.68 1.60 3maxA1 LYS 347 HE2 0.05 -0.07 -0.06 -0.04 2.99 2.87 3maxA1 LYS 347 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.96 3maxA1 LEU 348 H -0.01 0.62 0.32 -0.55 8.37 8.75 3maxA1 LEU 348 HA -0.14 0.06 0.51 -0.75 4.35 4.02 3maxA1 LEU 348 HB2 0.01 0.17 0.07 -0.04 1.64 1.84 3maxA1 LEU 348 HB3 -0.24 -0.12 0.18 -0.04 1.64 1.42 3maxA1 LEU 348 HG -0.75 -0.12 -0.26 -0.04 1.64 0.47 3maxA1 LEU 348 HD13 -0.11 0.01 0.04 -0.04 0.93 0.83 3maxA1 LEU 348 HD23 -0.23 0.02 -0.09 -0.04 0.89 0.55 3maxA1 HIS 349 H -0.07 0.04 0.04 -0.55 8.41 7.87 3maxA1 HIS 349 HA -0.15 0.04 0.66 -0.75 4.63 4.43 3maxA1 HIS 349 HB2 -0.10 0.02 0.08 -0.04 3.26 3.23 3maxA1 HIS 349 HB3 -0.13 -0.02 0.11 -0.04 3.20 3.12 3maxA1 HIS 349 HD2 -0.12 -0.01 0.03 -0.04 6.97 6.83 3maxA1 HIS 349 HE1 -1.84 0.03 -0.10 -0.04 7.75 5.80 3maxA1 ILE 350 H 0.01 -0.07 0.24 -0.55 8.25 7.89 3maxA1 ILE 350 HA -0.02 0.27 0.93 -0.75 4.18 4.61 3maxA1 ILE 350 HB -0.04 0.10 0.10 -0.04 1.89 2.01 3maxA1 ILE 350 HG12 -0.05 -0.28 0.16 -0.04 1.49 1.28 3maxA1 ILE 350 HG13 -0.04 -0.02 -0.13 -0.04 1.21 0.98 3maxA1 ILE 350 HG23 -0.06 0.04 -0.12 -0.04 0.93 0.75 3maxA1 ILE 350 HD13 -0.07 0.05 0.00 -0.04 0.88 0.82 3maxA1 SER 351 H -0.02 0.19 0.15 -0.55 8.46 8.23 3maxA1 SER 351 HA -0.02 0.13 0.81 -0.75 4.49 4.65 3maxA1 SER 351 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.94 3maxA1 SER 351 HB3 -0.02 0.20 0.01 -0.04 3.93 4.09 3maxA1 PRO 352 HA -0.01 0.03 0.61 -0.51 4.44 4.55 3maxA1 PRO 352 HB2 -0.01 0.24 0.07 -0.04 2.28 2.54 3maxA1 PRO 352 HB3 -0.02 0.07 0.17 -0.04 2.02 2.20 3maxA1 PRO 352 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 3maxA1 PRO 352 HG3 -0.02 -0.06 0.13 -0.04 2.03 2.04 3maxA1 PRO 352 HD2 -0.02 0.11 0.26 -0.04 3.68 3.98 3maxA1 PRO 352 HD3 -0.02 0.08 0.21 -0.04 3.65 3.87 3maxA1 SER 353 H -0.00 0.03 0.17 -0.55 8.46 8.11 3maxA1 SER 353 HA -0.01 0.18 0.64 -0.75 4.49 4.54 3maxA1 SER 353 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 3maxA1 SER 353 HB3 -0.00 0.04 0.12 -0.04 3.93 4.04 3maxA1 ASN 354 H -0.00 0.13 0.11 -0.55 8.53 8.22 3maxA1 ASN 354 HA -0.01 0.21 0.65 -0.75 4.76 4.85 3maxA1 ASN 354 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 3maxA1 ASN 354 HB3 -0.01 0.02 0.07 -0.04 2.79 2.84 3maxA1 ASN 354 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.97 3maxA1 ASN 354 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 3maxA1 MET 355 H 0.00 -0.04 -0.48 -0.55 8.47 7.40 3maxA1 MET 355 HA 0.00 0.02 0.33 -0.75 4.52 4.12 3maxA1 MET 355 HB2 0.01 0.02 0.05 -0.04 2.15 2.20 3maxA1 MET 355 HB3 0.01 -0.07 0.04 -0.04 2.03 1.96 3maxA1 MET 355 HG2 0.01 -0.04 -0.13 -0.04 2.63 2.42 3maxA1 MET 355 HG3 0.01 0.18 -0.44 -0.04 2.56 2.27 3maxA1 MET 355 HE3 0.04 0.02 0.00 -0.04 2.10 2.12 3maxA1 THR 356 H 0.00 0.06 0.13 -0.55 8.28 7.92 3maxA1 THR 356 HA -0.01 0.09 0.43 -0.75 4.39 4.15 3maxA1 THR 356 HB -0.01 -0.04 0.03 -0.04 4.32 4.26 3maxA1 THR 356 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 3maxA1 ASN 357 H -0.01 0.15 0.13 -0.55 8.53 8.25 3maxA1 ASN 357 HA -0.03 0.15 0.78 -0.75 4.76 4.91 3maxA1 ASN 357 HB2 -0.02 0.10 0.12 -0.04 2.88 3.04 3maxA1 ASN 357 HB3 -0.02 -0.03 0.16 -0.04 2.79 2.86 3maxA1 ASN 357 HD21 -0.03 -0.06 0.08 -0.04 7.03 6.98 3maxA1 ASN 357 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.71 3maxA1 GLN 358 H -0.03 0.60 0.02 -0.55 8.47 8.51 3maxA1 GLN 358 HA -0.05 0.08 0.42 -0.75 4.36 4.05 3maxA1 GLN 358 HB2 -0.06 0.00 0.03 -0.04 2.15 2.08 3maxA1 GLN 358 HB3 -0.07 -0.03 0.12 -0.04 2.02 2.00 3maxA1 GLN 358 HG2 -0.02 0.12 -0.09 -0.04 2.40 2.37 3maxA1 GLN 358 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.30 3maxA1 GLN 358 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 3maxA1 GLN 358 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.58 3maxA1 ASN 359 H -0.07 0.09 -0.47 -0.55 8.53 7.53 3maxA1 ASN 359 HA -0.25 0.10 0.72 -0.75 4.76 4.58 3maxA1 ASN 359 HB2 -0.04 -0.07 0.10 -0.04 2.88 2.83 3maxA1 ASN 359 HB3 0.07 0.07 -0.01 -0.04 2.79 2.88 3maxA1 ASN 359 HD21 -0.09 0.54 -0.09 -0.04 7.03 7.35 3maxA1 ASN 359 HD22 -0.10 -0.07 -0.14 -0.04 7.74 7.39 3maxA1 THR 360 H -0.04 0.19 0.12 -0.55 8.28 8.00 3maxA1 THR 360 HA 0.01 0.20 0.40 -0.75 4.39 4.24 3maxA1 THR 360 HB 0.03 0.00 0.16 -0.04 4.32 4.48 3maxA1 THR 360 HG23 -0.00 0.06 0.05 -0.04 1.22 1.29 3maxA1 PRO 361 HA 0.04 0.11 0.53 -0.51 4.44 4.62 3maxA1 PRO 361 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 3maxA1 PRO 361 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 3maxA1 PRO 361 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 3maxA1 PRO 361 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 3maxA1 PRO 361 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 3maxA1 PRO 361 HD3 0.02 0.22 0.24 -0.04 3.65 4.08 3maxA1 GLU 362 H 0.05 0.13 -0.14 -0.55 8.60 8.09 3maxA1 GLU 362 HA 0.02 0.13 0.45 -0.75 4.29 4.13 3maxA1 GLU 362 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 3maxA1 GLU 362 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 3maxA1 GLU 362 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 3maxA1 GLU 362 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3maxA1 TYR 363 H 0.17 0.03 -0.23 -0.55 8.29 7.71 3maxA1 TYR 363 HA -0.01 0.07 0.49 -0.75 4.56 4.36 3maxA1 TYR 363 HB2 0.01 -0.01 0.13 -0.04 3.06 3.15 3maxA1 TYR 363 HB3 0.02 0.06 0.14 -0.04 2.98 3.17 3maxA1 TYR 363 HD2 0.04 0.00 -0.09 -0.04 7.15 7.06 3maxA1 TYR 363 HE2 0.09 0.03 0.02 -0.04 6.85 6.95 3maxA1 MET 364 H 0.21 0.51 -0.17 -0.55 8.47 8.47 3maxA1 MET 364 HA 0.26 0.03 0.41 -0.75 4.52 4.47 3maxA1 MET 364 HB2 0.08 0.08 0.14 -0.04 2.15 2.41 3maxA1 MET 364 HB3 0.10 0.04 0.01 -0.04 2.03 2.13 3maxA1 MET 364 HG2 0.16 0.22 -0.09 -0.04 2.63 2.88 3maxA1 MET 364 HG3 0.05 -0.06 -0.02 -0.04 2.56 2.49 3maxA1 MET 364 HE3 -0.18 0.03 -0.09 -0.04 2.10 1.82 3maxA1 GLU 365 H 0.02 0.51 -0.16 -0.55 8.60 8.42 3maxA1 GLU 365 HA -0.05 0.07 0.42 -0.75 4.29 3.98 3maxA1 GLU 365 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 3maxA1 GLU 365 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 3maxA1 GLU 365 HG2 0.01 0.11 0.06 -0.04 2.34 2.47 3maxA1 GLU 365 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 3maxA1 LYS 366 H -0.08 0.47 -0.18 -0.55 8.42 8.07 3maxA1 LYS 366 HA -0.11 0.04 0.50 -0.75 4.32 3.99 3maxA1 LYS 366 HB2 -0.07 0.03 0.12 -0.04 1.87 1.91 3maxA1 LYS 366 HB3 -0.17 0.03 0.18 -0.04 1.79 1.80 3maxA1 LYS 366 HG2 -0.09 -0.04 -0.01 -0.04 1.46 1.28 3maxA1 LYS 366 HG3 -0.14 -0.01 -0.13 -0.04 1.46 1.14 3maxA1 LYS 366 HD2 -0.07 0.01 0.07 -0.04 1.69 1.65 3maxA1 LYS 366 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.59 3maxA1 LYS 366 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3maxA1 LYS 366 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.87 3maxA1 ILE 367 H -0.35 0.58 -0.02 -0.55 8.25 7.91 3maxA1 ILE 367 HA -0.41 0.01 0.48 -0.75 4.18 3.50 3maxA1 ILE 367 HB -0.87 0.08 0.15 -0.04 1.89 1.20 3maxA1 ILE 367 HG12 -1.02 0.17 0.11 -0.04 1.49 0.71 3maxA1 ILE 367 HG13 -0.87 0.09 0.06 -0.04 1.21 0.45 3maxA1 ILE 367 HG23 -1.23 -0.00 -0.01 -0.04 0.93 -0.36 3maxA1 ILE 367 HD13 -0.47 -0.04 0.02 -0.04 0.88 0.35 3maxA1 LYS 368 H -0.21 0.47 -0.14 -0.55 8.42 7.98 3maxA1 LYS 368 HA -0.19 0.02 0.41 -0.75 4.32 3.81 3maxA1 LYS 368 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 3maxA1 LYS 368 HB3 -0.19 0.08 0.16 -0.04 1.79 1.79 3maxA1 LYS 368 HG2 -0.94 0.01 -0.23 -0.04 1.46 0.25 3maxA1 LYS 368 HG3 -0.59 -0.03 0.01 -0.04 1.46 0.81 3maxA1 LYS 368 HD2 -0.23 -0.02 -0.03 -0.04 1.69 1.36 3maxA1 LYS 368 HD3 -0.08 0.00 0.04 -0.04 1.68 1.60 3maxA1 LYS 368 HE2 -0.05 0.08 0.00 -0.04 2.99 2.97 3maxA1 LYS 368 HE3 -0.11 -0.03 -0.01 -0.04 2.99 2.80 3maxA1 GLN 369 H -0.23 0.48 -0.25 -0.55 8.47 7.92 3maxA1 GLN 369 HA -0.21 0.03 0.48 -0.75 4.36 3.90 3maxA1 GLN 369 HB2 -0.12 0.20 0.20 -0.04 2.15 2.39 3maxA1 GLN 369 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 3maxA1 GLN 369 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.29 3maxA1 GLN 369 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 3maxA1 GLN 369 HE21 0.22 0.01 -0.01 -0.04 6.97 7.16 3maxA1 GLN 369 HE22 0.10 -0.01 0.02 -0.04 7.69 7.76 3maxA1 ARG 370 H -0.17 0.51 -0.05 -0.55 8.46 8.19 3maxA1 ARG 370 HA -0.06 0.01 0.58 -0.75 4.34 4.10 3maxA1 ARG 370 HB2 -0.19 0.10 0.20 -0.04 1.90 1.97 3maxA1 ARG 370 HB3 -0.11 -0.04 0.06 -0.04 1.80 1.68 3maxA1 ARG 370 HG2 -0.09 -0.04 0.05 -0.04 1.67 1.55 3maxA1 ARG 370 HG3 -0.15 0.19 0.08 -0.04 1.67 1.75 3maxA1 ARG 370 HD2 -0.12 -0.04 0.00 -0.04 3.22 3.02 3maxA1 ARG 370 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.11 3maxA1 LEU 371 H -0.18 0.61 -0.07 -0.55 8.37 8.18 3maxA1 LEU 371 HA -0.05 0.04 0.50 -0.75 4.35 4.09 3maxA1 LEU 371 HB2 -0.07 0.08 0.15 -0.04 1.64 1.76 3maxA1 LEU 371 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 3maxA1 LEU 371 HG -0.31 0.17 0.07 -0.04 1.64 1.54 3maxA1 LEU 371 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3maxA1 LEU 371 HD23 -0.14 0.03 0.07 -0.04 0.89 0.81 3maxA1 PHE 372 H 0.08 0.56 -0.13 -0.55 8.34 8.29 3maxA1 PHE 372 HA -0.05 0.03 0.44 -0.75 4.62 4.29 3maxA1 PHE 372 HB2 -0.04 0.13 0.21 -0.04 3.15 3.40 3maxA1 PHE 372 HB3 -0.04 -0.04 -0.03 -0.04 3.06 2.91 3maxA1 PHE 372 HD2 -0.02 -0.04 -0.04 -0.04 7.28 7.14 3maxA1 PHE 372 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 3maxA1 PHE 372 HZ 0.02 -0.04 -0.13 -0.04 7.32 7.12 3maxA1 GLU 373 H 0.06 0.38 -0.28 -0.55 8.60 8.22 3maxA1 GLU 373 HA -0.00 0.01 0.43 -0.75 4.29 3.97 3maxA1 GLU 373 HB2 -0.01 0.22 0.18 -0.04 2.09 2.44 3maxA1 GLU 373 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.84 3maxA1 GLU 373 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3maxA1 GLU 373 HG3 0.00 0.21 0.12 -0.04 2.34 2.63 3maxA1 ASN 374 H -0.00 0.38 -0.14 -0.55 8.53 8.22 3maxA1 ASN 374 HA -0.09 -0.00 0.55 -0.75 4.76 4.47 3maxA1 ASN 374 HB2 0.01 0.16 0.23 -0.04 2.88 3.24 3maxA1 ASN 374 HB3 0.11 0.02 0.09 -0.04 2.79 2.96 3maxA1 ASN 374 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.90 3maxA1 ASN 374 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 3maxA1 LEU 375 H -0.03 0.45 -0.10 -0.55 8.37 8.14 3maxA1 LEU 375 HA -0.13 0.11 0.41 -0.75 4.35 3.98 3maxA1 LEU 375 HB2 -0.07 0.04 0.11 -0.04 1.64 1.69 3maxA1 LEU 375 HB3 -0.10 -0.01 0.03 -0.04 1.64 1.52 3maxA1 LEU 375 HG -0.01 0.11 0.05 -0.04 1.64 1.74 3maxA1 LEU 375 HD13 0.06 -0.05 -0.11 -0.04 0.93 0.78 3maxA1 LEU 375 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 3maxA1 ARG 376 H -0.11 0.31 -0.44 -0.55 8.46 7.67 3maxA1 ARG 376 HA -0.11 0.04 0.49 -0.75 4.34 4.01 3maxA1 ARG 376 HB2 -0.11 0.00 0.07 -0.04 1.90 1.83 3maxA1 ARG 376 HB3 -0.09 0.00 0.10 -0.04 1.80 1.77 3maxA1 ARG 376 HG2 -0.09 0.00 0.03 -0.04 1.67 1.56 3maxA1 ARG 376 HG3 -0.06 0.29 0.16 -0.04 1.67 2.02 3maxA1 ARG 376 HD2 -0.05 0.00 0.02 -0.04 3.22 3.15 3maxA1 ARG 376 HD3 -0.04 -0.07 -0.03 -0.04 3.22 3.05 3maxA1 MET 377 H -0.31 0.43 -0.45 -0.55 8.47 7.59 3maxA1 MET 377 HA -0.27 0.02 0.51 -0.75 4.52 4.03 3maxA1 MET 377 HB2 -1.23 0.24 0.12 -0.04 2.15 1.24 3maxA1 MET 377 HB3 -0.98 -0.11 0.11 -0.04 2.03 1.02 3maxA1 MET 377 HG2 -0.43 0.16 0.12 -0.04 2.63 2.44 3maxA1 MET 377 HG3 -0.84 -0.12 0.05 -0.04 2.56 1.61 3maxA1 MET 377 HE3 -0.14 -0.02 0.03 -0.04 2.10 1.93 3maxA1 LEU 378 H -0.20 0.32 -0.50 -0.55 8.37 7.45 3maxA1 LEU 378 HA -0.14 0.08 0.17 -0.75 4.35 3.71 3maxA1 LEU 378 HB2 -0.09 0.19 0.09 -0.04 1.64 1.78 3maxA1 LEU 378 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 3maxA1 LEU 378 HG -0.14 -0.01 0.02 -0.04 1.64 1.47 3maxA1 LEU 378 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.82 3maxA1 LEU 378 HD23 -0.54 0.02 -0.11 -0.04 0.89 0.23