============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 12 1.000 59.436 6.750 -4.956 -99.200 -91.000 TYR 13 0.840 57.608 8.627 -0.874 -99.200 -91.000 HIS 25 0.900 49.072 16.092 15.773 -99.200 -91.000 TYR 31 0.840 54.376 20.087 5.779 -99.200 -91.000 PHE 40 1.000 43.629 25.746 3.124 -99.200 -91.000 HIS 44 0.900 37.397 35.599 -4.627 -99.200 -91.000 TYR 51 0.840 50.833 23.869 5.711 -99.200 -91.000 TYR 54 0.840 43.718 25.783 8.120 -99.200 -91.000 PHE 55 1.000 49.775 21.310 14.998 -99.200 -91.000 TYR 68 0.840 29.085 20.950 22.651 -99.200 -91.000 HIS 74 0.900 28.453 12.770 19.959 -99.200 -91.000 PHE 86 1.000 34.859 23.432 3.528 -99.200 -91.000 PHE 87 1.000 39.656 21.409 3.497 -99.200 -91.000 PHE 95 1.000 44.132 17.378 13.645 -99.200 -91.000 TYR 107 0.840 23.028 19.977 -1.529 -99.200 -91.000 PHE 125 1.000 32.412 23.475 13.684 -99.200 -91.000 TYR 156 0.840 26.888 36.823 11.672 -99.200 -91.000 PHE 159 1.000 22.932 31.248 16.242 -99.200 -91.000 TYR 163 0.840 39.562 32.173 15.333 -99.200 -91.000 PHE 165 1.000 32.944 24.703 20.396 -99.200 -91.000 HIS 169 0.900 32.838 24.315 25.053 -99.200 -91.000 PHE 174 1.000 44.862 22.362 23.686 -99.200 -91.000 TYR 177 0.840 53.038 23.836 18.115 -99.200 -91.000 PHE 179 1.000 44.846 17.209 19.888 -99.200 -91.000 PHE 184 1.000 39.841 7.663 14.903 -99.200 -91.000 HIS 206 0.900 39.566 9.003 10.366 -99.200 -91.000 PHE 213 1.000 45.307 12.005 3.887 -99.200 -91.000 HIS 215 0.900 46.007 6.525 -4.593 -99.200 -91.000 PHE 221 1.000 49.907 5.745 -10.530 -99.200 -91.000 PHE 237 1.000 38.528 24.537 -0.424 -99.200 -91.000 HIS 238 0.900 30.133 21.680 -1.825 -99.200 -91.000 HIS 239 0.900 32.586 16.949 -6.215 -99.200 -91.000 PHE 241 1.000 39.229 18.018 -9.015 -99.200 -91.000 PHE 244 1.000 38.152 12.534 0.403 -99.200 -91.000 TYR 249 0.840 46.517 19.859 -3.878 -99.200 -91.000 PHE 254 1.000 52.366 20.185 -2.774 -99.200 -91.000 TYR 260 0.840 34.819 34.196 -2.070 -99.200 -91.000 PHE 262 1.000 36.183 31.146 -13.911 -99.200 -91.000 PHE 267 1.000 41.889 29.723 -12.988 -99.200 -91.000 TYR 274 0.840 48.213 34.670 -5.062 -99.200 -91.000 PHE 286 1.000 39.421 20.887 -17.525 -99.200 -91.000 PHE 288 1.000 35.461 31.318 -18.963 -99.200 -91.000 PHE 289 1.000 40.092 29.364 -17.690 -99.200 -91.000 TYR 298 0.840 46.352 37.472 -17.138 -99.200 -91.000 HIS 304 0.900 54.413 19.776 -14.349 -99.200 -91.000 PHE 325 1.000 45.060 27.663 -19.105 -99.200 -91.000 HIS 326 0.900 50.713 28.708 -25.068 -99.200 -91.000 TYR 334 0.840 35.551 7.092 -13.951 -99.200 -91.000 PHE 361 1.000 48.070 0.862 -1.379 -99.200 -91.000 PHE 362 1.000 40.731 1.745 -5.748 -99.200 -91.000 TYR 394 0.840 25.173 5.146 -2.502 -99.200 -91.000 TRP 410 1.040 35.395 -6.975 -9.118 -99.200 -91.000 TRP6 410 1.020 37.288 -5.866 -9.999 -99.200 -91.000 HIS 412 0.900 29.177 -4.148 -11.461 -99.200 -91.000 TYR 418 0.840 39.407 1.965 -25.685 -99.200 -91.000 TRP 419 1.040 41.472 -3.348 -19.866 -99.200 -91.000 TRP6 419 1.020 43.026 -4.995 -20.572 -99.200 -91.000 HIS 424 0.900 48.561 5.102 -21.001 -99.200 -91.000 PHE 425 1.000 41.401 0.882 -17.152 -99.200 -91.000 PHE 426 1.000 42.517 5.302 -24.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iepA1 ASP 3 HA 0.04 -0.07 0.22 -0.75 4.63 4.07 3iepA1 ASP 3 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 3iepA1 ASP 3 HB3 0.06 0.01 0.07 -0.04 2.70 2.80 3iepA1 ALA 4 H 0.03 0.16 0.10 -0.55 8.40 8.14 3iepA1 ALA 4 HA 0.04 0.09 0.31 -0.75 4.34 4.02 3iepA1 ALA 4 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 3iepA1 LYS 5 H 0.04 -0.04 -0.65 -0.55 8.42 7.22 3iepA1 LYS 5 HA 0.00 0.11 0.35 -0.75 4.32 4.03 3iepA1 LYS 5 HB2 0.07 -0.06 -0.03 -0.04 1.87 1.81 3iepA1 LYS 5 HB3 0.11 0.01 -0.08 -0.04 1.79 1.78 3iepA1 LYS 5 HG2 0.05 0.05 0.03 -0.04 1.46 1.54 3iepA1 LYS 5 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 3iepA1 ASN 6 H 0.07 0.70 -0.25 -0.55 8.53 8.50 3iepA1 ASN 6 HA 0.26 0.08 0.77 -0.75 4.76 5.12 3iepA1 ASN 6 HB2 0.13 0.12 -0.03 -0.04 2.88 3.06 3iepA1 ASN 6 HB3 0.32 0.16 0.14 -0.04 2.79 3.36 3iepA1 ASN 6 HD21 0.10 -0.11 -0.12 -0.04 7.03 6.87 3iepA1 ASN 6 HD22 0.10 0.06 -0.16 -0.04 7.74 7.71 3iepA1 ILE 7 H -0.05 0.38 -0.27 -0.55 8.25 7.76 3iepA1 ILE 7 HA -0.04 0.14 0.84 -0.75 4.18 4.36 3iepA1 ILE 7 HB 0.04 0.06 0.16 -0.04 1.89 2.10 3iepA1 ILE 7 HG12 0.05 -0.00 -0.18 -0.04 1.49 1.32 3iepA1 ILE 7 HG13 0.14 -0.05 -0.08 -0.04 1.21 1.19 3iepA1 ILE 7 HG23 0.24 -0.01 -0.19 -0.04 0.93 0.94 3iepA1 ILE 7 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 3iepA1 LYS 8 H -0.17 0.63 0.25 -0.55 8.42 8.58 3iepA1 LYS 8 HA -0.24 0.11 0.67 -0.75 4.32 4.10 3iepA1 LYS 8 HB2 0.07 -0.04 0.16 -0.04 1.87 2.02 3iepA1 LYS 8 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 3iepA1 LYS 8 HG2 -1.31 0.02 -0.06 -0.04 1.46 0.07 3iepA1 LYS 8 HG3 -0.62 -0.07 -0.05 -0.04 1.46 0.68 3iepA1 LYS 8 HD2 -0.71 -0.08 -0.03 -0.04 1.69 0.83 3iepA1 LYS 8 HD3 -0.38 0.05 0.02 -0.04 1.68 1.33 3iepA1 LYS 8 HE2 -0.75 0.04 -0.50 -0.04 2.99 1.74 3iepA1 LYS 8 HE3 -2.82 -0.07 -0.14 -0.04 2.99 -0.09 3iepA1 LYS 9 H -0.07 0.19 0.22 -0.55 8.42 8.21 3iepA1 LYS 9 HA -0.01 0.21 1.01 -0.75 4.32 4.78 3iepA1 LYS 9 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.83 3iepA1 LYS 9 HB3 -0.04 0.10 0.03 -0.04 1.79 1.85 3iepA1 LYS 9 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.30 3iepA1 LYS 9 HG3 -0.01 0.09 -0.32 -0.04 1.46 1.17 3iepA1 LYS 9 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 3iepA1 LYS 9 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 3iepA1 LYS 9 HE2 0.00 -0.10 0.00 -0.04 2.99 2.85 3iepA1 LYS 9 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 3iepA1 GLY 10 H -0.03 0.66 0.23 -0.55 8.43 8.74 3iepA1 GLY 10 HA2 -0.11 0.20 0.44 -0.51 4.01 4.03 3iepA1 GLY 10 HA3 -0.16 0.14 -0.13 -0.51 4.01 3.36 3iepA1 PRO 11 HA -0.06 0.08 0.62 -0.51 4.44 4.57 3iepA1 PRO 11 HB2 0.03 0.06 0.09 -0.04 2.28 2.42 3iepA1 PRO 11 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 3iepA1 PRO 11 HG2 0.11 0.03 -0.06 -0.04 2.03 2.07 3iepA1 PRO 11 HG3 0.25 0.01 0.05 -0.04 2.03 2.29 3iepA1 PRO 11 HD2 -0.34 0.07 0.08 -0.04 3.68 3.45 3iepA1 PRO 11 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 3iepA1 ALA 12 H -0.06 0.05 0.11 -0.55 8.40 7.96 3iepA1 ALA 12 HA -0.22 0.06 0.51 -0.75 4.34 3.94 3iepA1 ALA 12 HB3 -0.07 0.00 0.06 -0.04 1.41 1.36 3iepA1 PRO 13 HA 0.03 0.04 0.44 -0.51 4.44 4.44 3iepA1 PRO 13 HB2 0.15 0.26 -0.20 -0.04 2.28 2.44 3iepA1 PRO 13 HB3 0.08 0.01 -0.01 -0.04 2.02 2.06 3iepA1 PRO 13 HG2 0.04 -0.03 -0.19 -0.04 2.03 1.81 3iepA1 PRO 13 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.02 3iepA1 PRO 13 HD2 -0.21 0.03 0.16 -0.04 3.68 3.61 3iepA1 PRO 13 HD3 -0.75 0.12 0.15 -0.04 3.65 3.13 3iepA1 PHE 14 H 0.20 0.07 0.13 -0.55 8.34 8.18 3iepA1 PHE 14 HA -0.13 0.06 0.37 -0.75 4.62 4.16 3iepA1 PHE 14 HB2 -0.12 -0.07 0.19 -0.04 3.15 3.11 3iepA1 PHE 14 HB3 -0.43 -0.00 0.16 -0.04 3.06 2.75 3iepA1 PHE 14 HD2 -1.06 0.02 -0.04 -0.04 7.28 6.16 3iepA1 PHE 14 HE2 -0.12 -0.01 -0.00 -0.04 7.38 7.21 3iepA1 PHE 14 HZ -0.06 -0.02 0.01 -0.04 7.32 7.21 3iepA1 TYR 15 H 0.15 0.08 -0.07 -0.55 8.29 7.89 3iepA1 TYR 15 HA -0.01 0.20 0.90 -0.75 4.56 4.90 3iepA1 TYR 15 HB2 0.14 -0.00 0.04 -0.04 3.06 3.20 3iepA1 TYR 15 HB3 0.09 0.05 -0.00 -0.04 2.98 3.07 3iepA1 TYR 15 HD2 0.13 0.03 -0.05 -0.04 7.15 7.22 3iepA1 TYR 15 HE2 0.19 0.09 -0.00 -0.04 6.85 7.09 3iepA1 PRO 16 HA 0.13 0.01 0.29 -0.51 4.44 4.36 3iepA1 PRO 16 HB2 0.07 0.03 -0.15 -0.04 2.28 2.19 3iepA1 PRO 16 HB3 0.06 -0.01 0.06 -0.04 2.02 2.09 3iepA1 PRO 16 HG2 0.06 -0.00 0.03 -0.04 2.03 2.07 3iepA1 PRO 16 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 3iepA1 PRO 16 HD2 0.17 0.06 0.15 -0.04 3.68 4.03 3iepA1 PRO 16 HD3 0.05 0.29 0.23 -0.04 3.65 4.18 3iepA1 LEU 17 H 0.21 0.05 0.12 -0.55 8.37 8.21 3iepA1 LEU 17 HA 0.12 0.09 0.51 -0.75 4.35 4.31 3iepA1 LEU 17 HB2 0.08 -0.00 0.11 -0.04 1.64 1.79 3iepA1 LEU 17 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 3iepA1 LEU 17 HG -0.08 0.18 -0.28 -0.04 1.64 1.42 3iepA1 LEU 17 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 3iepA1 LEU 17 HD23 -0.39 -0.03 -0.05 -0.04 0.89 0.38 3iepA1 GLU 18 H 0.07 0.14 0.16 -0.55 8.60 8.42 3iepA1 GLU 18 HA 0.03 -0.02 0.42 -0.75 4.29 3.96 3iepA1 GLU 18 HB2 0.06 -0.01 0.13 -0.04 2.09 2.23 3iepA1 GLU 18 HB3 0.04 0.15 -0.02 -0.04 1.99 2.12 3iepA1 GLU 18 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 3iepA1 GLU 18 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 3iepA1 ASP 19 H 0.00 0.04 0.14 -0.55 8.40 8.03 3iepA1 ASP 19 HA -0.02 0.10 0.59 -0.75 4.63 4.55 3iepA1 ASP 19 HB2 -0.01 -0.00 0.09 -0.04 2.71 2.74 3iepA1 ASP 19 HB3 -0.03 -0.09 0.09 -0.04 2.70 2.63 3iepA1 GLY 20 H -0.04 0.01 0.10 -0.55 8.43 7.96 3iepA1 GLY 20 HA2 -0.08 -0.06 0.37 -0.51 4.01 3.73 3iepA1 GLY 20 HA3 -0.03 0.20 0.62 -0.51 4.01 4.30 3iepA1 THR 21 H -0.16 0.10 0.17 -0.55 8.28 7.84 3iepA1 THR 21 HA 0.01 0.10 0.53 -0.75 4.39 4.28 3iepA1 THR 21 HB -0.25 0.00 0.18 -0.04 4.32 4.21 3iepA1 THR 21 HG23 -1.01 0.07 0.14 -0.04 1.22 0.37 3iepA1 ALA 22 H 0.57 0.13 0.17 -0.55 8.40 8.73 3iepA1 ALA 22 HA 0.30 0.17 0.46 -0.75 4.34 4.51 3iepA1 ALA 22 HB3 0.07 0.05 0.10 -0.04 1.41 1.58 3iepA1 GLY 23 H 0.53 0.12 -0.10 -0.55 8.43 8.43 3iepA1 GLY 23 HA2 0.51 0.05 0.28 -0.51 4.01 4.35 3iepA1 GLY 23 HA3 0.50 0.32 0.03 -0.51 4.01 4.35 3iepA1 GLU 24 H 0.12 0.03 -0.28 -0.55 8.60 7.91 3iepA1 GLU 24 HA 0.04 0.10 0.42 -0.75 4.29 4.10 3iepA1 GLU 24 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 3iepA1 GLU 24 HB3 -0.01 0.05 0.01 -0.04 1.99 1.99 3iepA1 GLU 24 HG2 -0.12 0.12 -0.09 -0.04 2.34 2.21 3iepA1 GLU 24 HG3 -0.15 0.00 0.04 -0.04 2.34 2.19 3iepA1 GLN 25 H 0.19 0.37 -0.37 -0.55 8.47 8.12 3iepA1 GLN 25 HA 0.09 0.07 0.43 -0.75 4.36 4.20 3iepA1 GLN 25 HB2 0.34 0.02 0.08 -0.04 2.15 2.55 3iepA1 GLN 25 HB3 0.18 -0.01 -0.02 -0.04 2.02 2.13 3iepA1 GLN 25 HG2 0.09 -0.02 -0.06 -0.04 2.40 2.37 3iepA1 GLN 25 HG3 0.12 0.15 -0.13 -0.04 2.39 2.48 3iepA1 GLN 25 HE21 0.04 0.03 -0.15 -0.04 6.97 6.85 3iepA1 GLN 25 HE22 0.05 0.21 -0.51 -0.04 7.69 7.39 3iepA1 LEU 26 H 0.27 0.55 -0.12 -0.55 8.37 8.52 3iepA1 LEU 26 HA 0.02 0.06 0.42 -0.75 4.35 4.11 3iepA1 LEU 26 HB2 0.41 0.06 0.10 -0.04 1.64 2.18 3iepA1 LEU 26 HB3 0.29 -0.06 -0.08 -0.04 1.64 1.75 3iepA1 LEU 26 HG 0.05 0.05 0.00 -0.04 1.64 1.71 3iepA1 LEU 26 HD13 0.27 -0.04 -0.13 -0.04 0.93 1.00 3iepA1 LEU 26 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 3iepA1 HIS 27 H 0.32 0.61 -0.20 -0.55 8.41 8.59 3iepA1 HIS 27 HA 0.12 -0.03 0.41 -0.75 4.63 4.37 3iepA1 HIS 27 HB2 -0.66 0.02 0.08 -0.04 3.26 2.66 3iepA1 HIS 27 HB3 -0.08 0.07 0.15 -0.04 3.20 3.29 3iepA1 HIS 27 HD2 -0.52 -0.06 -0.04 -0.04 6.97 6.30 3iepA1 HIS 27 HE1 0.10 0.06 -0.03 -0.04 7.75 7.82 3iepA1 LYS 28 H 0.12 0.49 -0.23 -0.55 8.42 8.25 3iepA1 LYS 28 HA -0.06 0.02 0.34 -0.75 4.32 3.86 3iepA1 LYS 28 HB2 0.06 0.08 0.15 -0.04 1.87 2.11 3iepA1 LYS 28 HB3 0.00 0.10 0.17 -0.04 1.79 2.02 3iepA1 LYS 28 HG2 -0.08 -0.02 -0.14 -0.04 1.46 1.18 3iepA1 LYS 28 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.39 3iepA1 LYS 28 HD2 0.00 0.04 -0.00 -0.04 1.69 1.68 3iepA1 LYS 28 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 3iepA1 LYS 28 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3iepA1 LYS 28 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 3iepA1 ALA 29 H -0.04 0.48 -0.10 -0.55 8.40 8.19 3iepA1 ALA 29 HA -0.34 0.03 0.55 -0.75 4.34 3.83 3iepA1 ALA 29 HB3 -0.06 0.05 0.15 -0.04 1.41 1.51 3iepA1 MET 30 H 0.03 0.67 -0.15 -0.55 8.47 8.47 3iepA1 MET 30 HA 0.21 0.04 0.38 -0.75 4.52 4.40 3iepA1 MET 30 HB2 0.35 0.10 0.09 -0.04 2.15 2.66 3iepA1 MET 30 HB3 0.44 -0.15 0.03 -0.04 2.03 2.30 3iepA1 MET 30 HG2 0.43 0.02 -0.04 -0.04 2.63 3.01 3iepA1 MET 30 HG3 0.22 0.20 0.03 -0.04 2.56 2.96 3iepA1 MET 30 HE3 0.30 -0.03 -0.10 -0.04 2.10 2.22 3iepA1 LYS 31 H -0.31 0.61 -0.25 -0.55 8.42 7.92 3iepA1 LYS 31 HA -1.40 -0.06 0.40 -0.75 4.32 2.51 3iepA1 LYS 31 HB2 -0.69 0.14 0.12 -0.04 1.87 1.40 3iepA1 LYS 31 HB3 -0.36 0.10 0.12 -0.04 1.79 1.61 3iepA1 LYS 31 HG2 -0.20 -0.04 -0.13 -0.04 1.46 1.05 3iepA1 LYS 31 HG3 -0.59 -0.09 0.03 -0.04 1.46 0.77 3iepA1 LYS 31 HD2 -0.05 0.04 -0.00 -0.04 1.69 1.64 3iepA1 LYS 31 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 3iepA1 LYS 31 HE2 0.11 -0.08 0.01 -0.04 2.99 2.98 3iepA1 LYS 31 HE3 0.29 -0.10 0.07 -0.04 2.99 3.20 3iepA1 ARG 32 H -0.36 0.47 -0.18 -0.55 8.46 7.83 3iepA1 ARG 32 HA -0.22 -0.01 0.46 -0.75 4.34 3.82 3iepA1 ARG 32 HB2 -0.30 0.02 0.16 -0.04 1.90 1.74 3iepA1 ARG 32 HB3 -0.66 0.23 0.20 -0.04 1.80 1.54 3iepA1 ARG 32 HG2 -0.26 -0.02 -0.18 -0.04 1.67 1.16 3iepA1 ARG 32 HG3 -0.19 -0.07 0.04 -0.04 1.67 1.41 3iepA1 ARG 32 HD2 -0.35 0.04 -0.03 -0.04 3.22 2.85 3iepA1 ARG 32 HD3 -0.15 -0.06 -0.01 -0.04 3.22 2.95 3iepA1 TYR 33 H -0.48 0.45 -0.15 -0.55 8.29 7.55 3iepA1 TYR 33 HA -0.18 0.07 0.39 -0.75 4.56 4.08 3iepA1 TYR 33 HB2 -0.48 0.00 0.07 -0.04 3.06 2.61 3iepA1 TYR 33 HB3 -0.67 -0.06 0.05 -0.04 2.98 2.26 3iepA1 TYR 33 HD2 -0.32 -0.08 -0.06 -0.04 7.15 6.65 3iepA1 TYR 33 HE2 -0.19 0.06 -0.12 -0.04 6.85 6.56 3iepA1 ALA 34 H -0.03 0.63 -0.24 -0.55 8.40 8.21 3iepA1 ALA 34 HA 0.19 -0.27 0.25 -0.75 4.34 3.76 3iepA1 ALA 34 HB3 -0.02 0.08 0.03 -0.04 1.41 1.46 3iepA1 LEU 35 H -0.06 0.46 -0.45 -0.55 8.37 7.78 3iepA1 LEU 35 HA -0.05 -0.04 0.40 -0.75 4.35 3.90 3iepA1 LEU 35 HB2 -0.09 0.20 0.14 -0.04 1.64 1.85 3iepA1 LEU 35 HB3 -0.08 -0.09 0.14 -0.04 1.64 1.57 3iepA1 LEU 35 HG -0.07 0.21 0.02 -0.04 1.64 1.76 3iepA1 LEU 35 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.76 3iepA1 LEU 35 HD23 -0.26 -0.03 -0.02 -0.04 0.89 0.54 3iepA1 VAL 36 H 0.02 0.46 -0.62 -0.55 8.24 7.55 3iepA1 VAL 36 HA 0.00 0.16 0.97 -0.75 4.13 4.51 3iepA1 VAL 36 HB 0.03 0.04 0.23 -0.04 2.12 2.38 3iepA1 VAL 36 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3iepA1 VAL 36 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 3iepA1 PRO 37 HA 0.07 -0.05 0.38 -0.51 4.44 4.33 3iepA1 PRO 37 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 3iepA1 PRO 37 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 3iepA1 PRO 37 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3iepA1 PRO 37 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3iepA1 PRO 37 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 3iepA1 PRO 37 HD3 0.00 0.49 0.13 -0.04 3.65 4.23 3iepA1 GLY 38 H 0.08 0.03 0.20 -0.55 8.43 8.19 3iepA1 GLY 38 HA2 0.06 -0.07 0.32 -0.51 4.01 3.81 3iepA1 GLY 38 HA3 0.05 0.18 0.50 -0.51 4.01 4.22 3iepA1 THR 39 H 0.09 0.37 -0.22 -0.55 8.28 7.97 3iepA1 THR 39 HA 0.06 0.09 0.53 -0.75 4.39 4.31 3iepA1 THR 39 HB 0.14 -0.13 0.17 -0.04 4.32 4.45 3iepA1 THR 39 HG23 -0.09 0.01 -0.02 -0.04 1.22 1.07 3iepA1 ILE 40 H 0.08 0.23 0.18 -0.55 8.25 8.19 3iepA1 ILE 40 HA 0.08 -0.05 0.53 -0.75 4.18 3.98 3iepA1 ILE 40 HB 0.01 0.05 0.06 -0.04 1.89 1.97 3iepA1 ILE 40 HG12 0.05 -0.10 -0.15 -0.04 1.49 1.25 3iepA1 ILE 40 HG13 0.05 0.18 0.07 -0.04 1.21 1.46 3iepA1 ILE 40 HG23 -0.01 -0.04 -0.28 -0.04 0.93 0.55 3iepA1 ILE 40 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 3iepA1 ALA 41 H -0.10 0.30 0.37 -0.55 8.40 8.42 3iepA1 ALA 41 HA -0.65 0.37 0.74 -0.75 4.34 4.05 3iepA1 ALA 41 HB3 -0.84 -0.03 -0.05 -0.04 1.41 0.46 3iepA1 PHE 42 H 0.03 0.37 0.29 -0.55 8.34 8.48 3iepA1 PHE 42 HA -0.11 0.41 0.94 -0.75 4.62 5.11 3iepA1 PHE 42 HB2 -0.00 -0.09 0.03 -0.04 3.15 3.05 3iepA1 PHE 42 HB3 0.03 -0.08 -0.04 -0.04 3.06 2.93 3iepA1 PHE 42 HD2 -0.32 -0.00 -0.08 -0.04 7.28 6.84 3iepA1 PHE 42 HE2 -0.71 -0.02 -0.09 -0.04 7.38 6.52 3iepA1 PHE 42 HZ -0.77 -0.01 -0.09 -0.04 7.32 6.41 3iepA1 THR 43 H 0.10 0.63 0.29 -0.55 8.28 8.76 3iepA1 THR 43 HA 0.03 0.29 1.01 -0.75 4.39 4.97 3iepA1 THR 43 HB -0.27 -0.06 -0.00 -0.04 4.32 3.95 3iepA1 THR 43 HG23 -0.26 0.00 -0.35 -0.04 1.22 0.57 3iepA1 ASP 44 H 0.06 0.70 0.20 -0.55 8.40 8.81 3iepA1 ASP 44 HA 0.07 0.16 0.90 -0.75 4.63 5.00 3iepA1 ASP 44 HB2 0.12 0.01 0.08 -0.04 2.71 2.88 3iepA1 ASP 44 HB3 0.11 -0.05 0.23 -0.04 2.70 2.94 3iepA1 ALA 45 H -0.07 0.66 0.31 -0.55 8.40 8.74 3iepA1 ALA 45 HA 0.04 0.15 0.29 -0.75 4.34 4.06 3iepA1 ALA 45 HB3 -0.16 0.02 0.04 -0.04 1.41 1.26 3iepA1 HIS 46 H -0.08 -0.01 -0.14 -0.55 8.41 7.63 3iepA1 HIS 46 HA -0.04 0.16 0.56 -0.75 4.63 4.56 3iepA1 HIS 46 HB2 0.06 -0.08 0.08 -0.04 3.26 3.28 3iepA1 HIS 46 HB3 0.00 0.06 0.01 -0.04 3.20 3.23 3iepA1 HIS 46 HD2 -0.59 0.03 0.09 -0.04 6.97 6.45 3iepA1 HIS 46 HE1 -0.31 0.19 0.07 -0.04 7.75 7.66 3iepA1 ILE 47 H 0.16 -0.03 -0.08 -0.55 8.25 7.74 3iepA1 ILE 47 HA 0.09 0.27 0.88 -0.75 4.18 4.67 3iepA1 ILE 47 HB 0.08 0.06 0.12 -0.04 1.89 2.11 3iepA1 ILE 47 HG12 0.14 -0.11 0.07 -0.04 1.49 1.55 3iepA1 ILE 47 HG13 0.09 -0.15 -0.20 -0.04 1.21 0.91 3iepA1 ILE 47 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.95 3iepA1 ILE 47 HD13 0.08 0.01 0.01 -0.04 0.88 0.93 3iepA1 GLU 48 H 0.08 0.37 -0.05 -0.55 8.60 8.46 3iepA1 GLU 48 HA 0.11 0.11 0.25 -0.75 4.29 4.00 3iepA1 GLU 48 HB2 0.06 0.19 -0.23 -0.04 2.09 2.08 3iepA1 GLU 48 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 3iepA1 GLU 48 HG2 0.09 0.03 -0.08 -0.04 2.34 2.34 3iepA1 GLU 48 HG3 0.06 -0.01 -0.43 -0.04 2.34 1.93 3iepA1 VAL 49 H 0.08 -0.09 -0.31 -0.55 8.24 7.37 3iepA1 VAL 49 HA 0.06 0.17 0.75 -0.75 4.13 4.36 3iepA1 VAL 49 HB 0.07 -0.17 0.06 -0.04 2.12 2.05 3iepA1 VAL 49 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 3iepA1 VAL 49 HG23 0.05 0.05 -0.04 -0.04 0.95 0.97 3iepA1 ASN 50 H 0.06 0.21 0.23 -0.55 8.53 8.48 3iepA1 ASN 50 HA 0.06 0.26 1.03 -0.75 4.76 5.36 3iepA1 ASN 50 HB2 0.06 -0.04 0.09 -0.04 2.88 2.95 3iepA1 ASN 50 HB3 0.05 0.03 -0.05 -0.04 2.79 2.78 3iepA1 ASN 50 HD21 0.08 0.07 -0.04 -0.04 7.03 7.10 3iepA1 ASN 50 HD22 0.06 -0.05 0.04 -0.04 7.74 7.76 3iepA1 ILE 51 H 0.12 0.75 0.33 -0.55 8.25 8.90 3iepA1 ILE 51 HA 0.12 0.13 0.85 -0.75 4.18 4.53 3iepA1 ILE 51 HB 0.16 -0.01 -0.07 -0.04 1.89 1.93 3iepA1 ILE 51 HG12 0.33 0.10 -0.13 -0.04 1.49 1.76 3iepA1 ILE 51 HG13 0.16 -0.07 0.09 -0.04 1.21 1.35 3iepA1 ILE 51 HG23 0.34 0.02 0.05 -0.04 0.93 1.30 3iepA1 ILE 51 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 3iepA1 THR 52 H 0.13 0.10 0.13 -0.55 8.28 8.09 3iepA1 THR 52 HA 0.11 0.24 0.74 -0.75 4.39 4.72 3iepA1 THR 52 HB 0.16 0.12 0.18 -0.04 4.32 4.74 3iepA1 THR 52 HG23 0.09 0.03 -0.12 -0.04 1.22 1.19 3iepA1 TYR 53 H 0.32 0.78 0.28 -0.55 8.29 9.13 3iepA1 TYR 53 HA 0.21 0.03 0.51 -0.75 4.56 4.56 3iepA1 TYR 53 HB2 0.11 0.16 -0.06 -0.04 3.06 3.23 3iepA1 TYR 53 HB3 0.16 0.05 -0.17 -0.04 2.98 2.98 3iepA1 TYR 53 HD2 0.08 -0.02 -0.26 -0.04 7.15 6.91 3iepA1 TYR 53 HE2 -0.11 0.23 -0.20 -0.04 6.85 6.73 3iepA1 ALA 54 H 0.24 0.18 -0.00 -0.55 8.40 8.27 3iepA1 ALA 54 HA 0.30 0.13 0.54 -0.75 4.34 4.56 3iepA1 ALA 54 HB3 0.20 0.10 0.13 -0.04 1.41 1.80 3iepA1 GLU 55 H 0.19 0.03 -0.24 -0.55 8.60 8.03 3iepA1 GLU 55 HA 0.15 0.09 0.44 -0.75 4.29 4.21 3iepA1 GLU 55 HB2 0.16 0.06 0.08 -0.04 2.09 2.34 3iepA1 GLU 55 HB3 0.12 0.01 -0.01 -0.04 1.99 2.06 3iepA1 GLU 55 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 3iepA1 GLU 55 HG3 0.13 -0.03 0.05 -0.04 2.34 2.45 3iepA1 TYR 56 H 0.28 0.55 -0.16 -0.55 8.29 8.41 3iepA1 TYR 56 HA 0.08 -0.02 0.38 -0.75 4.56 4.25 3iepA1 TYR 56 HB2 0.02 0.14 0.07 -0.04 3.06 3.25 3iepA1 TYR 56 HB3 0.09 0.08 -0.07 -0.04 2.98 3.04 3iepA1 TYR 56 HD2 0.12 0.02 -0.13 -0.04 7.15 7.11 3iepA1 TYR 56 HE2 0.03 0.08 -0.18 -0.04 6.85 6.75 3iepA1 PHE 57 H 0.40 0.79 -0.08 -0.55 8.34 8.90 3iepA1 PHE 57 HA 0.19 0.01 0.39 -0.75 4.62 4.46 3iepA1 PHE 57 HB2 0.17 0.07 0.01 -0.04 3.15 3.36 3iepA1 PHE 57 HB3 0.11 0.06 0.16 -0.04 3.06 3.34 3iepA1 PHE 57 HD2 -0.14 -0.03 -0.14 -0.04 7.28 6.93 3iepA1 PHE 57 HE2 -0.91 0.00 -0.11 -0.04 7.38 6.33 3iepA1 PHE 57 HZ -0.24 0.12 -0.01 -0.04 7.32 7.15 3iepA1 GLU 58 H 0.18 0.57 -0.18 -0.55 8.60 8.63 3iepA1 GLU 58 HA -0.23 0.03 0.22 -0.75 4.29 3.56 3iepA1 GLU 58 HB2 0.10 0.04 0.14 -0.04 2.09 2.33 3iepA1 GLU 58 HB3 0.06 -0.07 0.03 -0.04 1.99 1.97 3iepA1 GLU 58 HG2 0.06 -0.08 -0.01 -0.04 2.34 2.27 3iepA1 GLU 58 HG3 0.30 0.23 0.13 -0.04 2.34 2.96 3iepA1 MET 59 H -0.04 0.53 -0.16 -0.55 8.47 8.26 3iepA1 MET 59 HA -0.11 0.02 0.44 -0.75 4.52 4.12 3iepA1 MET 59 HB2 -0.08 0.01 0.10 -0.04 2.15 2.14 3iepA1 MET 59 HB3 -0.23 0.09 0.10 -0.04 2.03 1.94 3iepA1 MET 59 HG2 -0.35 -0.04 -0.04 -0.04 2.63 2.15 3iepA1 MET 59 HG3 -0.30 -0.01 -0.19 -0.04 2.56 2.01 3iepA1 MET 59 HE3 -0.90 0.02 -0.21 -0.04 2.10 0.97 3iepA1 SER 60 H -0.13 0.63 -0.19 -0.55 8.46 8.23 3iepA1 SER 60 HA -0.19 0.01 0.48 -0.75 4.49 4.04 3iepA1 SER 60 HB2 0.09 0.11 0.07 -0.04 3.95 4.18 3iepA1 SER 60 HB3 -0.22 -0.09 -0.08 -0.04 3.93 3.49 3iepA1 VAL 61 H -0.24 0.70 -0.15 -0.55 8.24 8.00 3iepA1 VAL 61 HA -0.37 0.03 0.44 -0.75 4.13 3.48 3iepA1 VAL 61 HB -0.50 0.12 0.16 -0.04 2.12 1.85 3iepA1 VAL 61 HG13 -0.45 0.01 -0.07 -0.04 0.97 0.42 3iepA1 VAL 61 HG23 -0.70 0.02 0.00 -0.04 0.95 0.23 3iepA1 ARG 62 H -0.14 0.49 -0.21 -0.55 8.46 8.05 3iepA1 ARG 62 HA -0.28 0.02 0.37 -0.75 4.34 3.70 3iepA1 ARG 62 HB2 -0.10 0.09 0.22 -0.04 1.90 2.07 3iepA1 ARG 62 HB3 -0.11 -0.06 -0.02 -0.04 1.80 1.56 3iepA1 ARG 62 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 3iepA1 ARG 62 HG3 0.18 -0.01 -0.01 -0.04 1.67 1.79 3iepA1 ARG 62 HD2 0.11 -0.06 -0.07 -0.04 3.22 3.15 3iepA1 ARG 62 HD3 0.01 0.02 -0.21 -0.04 3.22 3.00 3iepA1 LEU 63 H -0.14 0.67 -0.05 -0.55 8.37 8.30 3iepA1 LEU 63 HA 0.01 0.01 0.58 -0.75 4.35 4.19 3iepA1 LEU 63 HB2 -0.15 0.14 0.12 -0.04 1.64 1.71 3iepA1 LEU 63 HB3 -0.08 -0.04 -0.13 -0.04 1.64 1.34 3iepA1 LEU 63 HG -0.11 0.02 -0.02 -0.04 1.64 1.50 3iepA1 LEU 63 HD13 -0.25 -0.03 -0.24 -0.04 0.93 0.36 3iepA1 LEU 63 HD23 0.20 -0.02 -0.04 -0.04 0.89 0.98 3iepA1 ALA 64 H -0.11 0.55 -0.22 -0.55 8.40 8.07 3iepA1 ALA 64 HA 0.06 0.05 0.37 -0.75 4.34 4.08 3iepA1 ALA 64 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3iepA1 GLU 65 H -0.19 0.59 -0.08 -0.55 8.60 8.37 3iepA1 GLU 65 HA 0.12 0.04 0.42 -0.75 4.29 4.11 3iepA1 GLU 65 HB2 -0.08 0.01 0.08 -0.04 2.09 2.06 3iepA1 GLU 65 HB3 -0.66 0.05 0.09 -0.04 1.99 1.43 3iepA1 GLU 65 HG2 -0.62 -0.04 -0.01 -0.04 2.34 1.62 3iepA1 GLU 65 HG3 -0.19 0.04 -0.08 -0.04 2.34 2.06 3iepA1 ALA 66 H -0.14 0.50 -0.25 -0.55 8.40 7.97 3iepA1 ALA 66 HA -0.16 0.09 0.26 -0.75 4.34 3.78 3iepA1 ALA 66 HB3 -0.27 0.00 0.05 -0.04 1.41 1.16 3iepA1 MET 67 H 0.10 0.68 -0.17 -0.55 8.47 8.52 3iepA1 MET 67 HA 0.25 -0.01 0.33 -0.75 4.52 4.34 3iepA1 MET 67 HB2 0.12 0.15 0.06 -0.04 2.15 2.44 3iepA1 MET 67 HB3 0.13 -0.06 -0.07 -0.04 2.03 1.98 3iepA1 MET 67 HG2 0.16 -0.07 -0.07 -0.04 2.63 2.61 3iepA1 MET 67 HG3 0.26 0.12 -0.01 -0.04 2.56 2.88 3iepA1 MET 67 HE3 -0.03 0.04 -0.34 -0.04 2.10 1.72 3iepA1 LYS 68 H 0.08 0.53 -0.19 -0.55 8.42 8.29 3iepA1 LYS 68 HA 0.08 0.21 0.54 -0.75 4.32 4.39 3iepA1 LYS 68 HB2 0.13 0.05 0.14 -0.04 1.87 2.15 3iepA1 LYS 68 HB3 0.09 0.08 0.19 -0.04 1.79 2.11 3iepA1 LYS 68 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 3iepA1 LYS 68 HG3 0.08 0.00 0.07 -0.04 1.46 1.57 3iepA1 LYS 68 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 3iepA1 LYS 68 HD3 0.15 -0.01 -0.00 -0.04 1.68 1.78 3iepA1 LYS 68 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 3iepA1 LYS 68 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 3iepA1 ARG 69 H 0.00 0.63 -0.11 -0.55 8.46 8.43 3iepA1 ARG 69 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 3iepA1 ARG 69 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 3iepA1 ARG 69 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 3iepA1 ARG 69 HG2 -0.00 0.03 0.11 -0.04 1.67 1.77 3iepA1 ARG 69 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 3iepA1 ARG 69 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 3iepA1 ARG 69 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 3iepA1 TYR 70 H -0.02 0.53 -0.17 -0.55 8.29 8.07 3iepA1 TYR 70 HA -0.27 -0.00 0.52 -0.75 4.56 4.06 3iepA1 TYR 70 HB2 -0.58 0.01 0.06 -0.04 3.06 2.50 3iepA1 TYR 70 HB3 -0.08 0.06 0.11 -0.04 2.98 3.04 3iepA1 TYR 70 HD2 -0.14 0.01 -0.09 -0.04 7.15 6.89 3iepA1 TYR 70 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.69 3iepA1 GLY 71 H 0.03 0.33 -0.27 -0.55 8.43 7.98 3iepA1 GLY 71 HA2 -0.04 0.04 0.17 -0.51 4.01 3.68 3iepA1 GLY 71 HA3 -0.18 0.09 0.81 -0.51 4.01 4.22 3iepA1 LEU 72 H 0.07 0.51 0.19 -0.55 8.37 8.59 3iepA1 LEU 72 HA -0.18 0.02 0.66 -0.75 4.35 4.10 3iepA1 LEU 72 HB2 0.09 0.00 -0.11 -0.04 1.64 1.59 3iepA1 LEU 72 HB3 0.09 -0.00 -0.09 -0.04 1.64 1.59 3iepA1 LEU 72 HG 0.19 0.06 -0.03 -0.04 1.64 1.81 3iepA1 LEU 72 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 3iepA1 LEU 72 HD23 -0.20 -0.00 -0.16 -0.04 0.89 0.49 3iepA1 ASN 73 H 0.69 0.11 0.19 -0.55 8.53 8.97 3iepA1 ASN 73 HA 0.09 0.26 0.58 -0.75 4.76 4.93 3iepA1 ASN 73 HB2 0.04 -0.13 0.20 -0.04 2.88 2.94 3iepA1 ASN 73 HB3 0.09 0.17 -0.12 -0.04 2.79 2.89 3iepA1 ASN 73 HD21 0.10 -0.01 -0.01 -0.04 7.03 7.07 3iepA1 ASN 73 HD22 0.10 0.09 -0.10 -0.04 7.74 7.78 3iepA1 THR 74 H -0.03 0.13 0.15 -0.55 8.28 7.99 3iepA1 THR 74 HA -0.10 0.41 0.38 -0.75 4.39 4.31 3iepA1 THR 74 HB -0.16 -0.01 0.18 -0.04 4.32 4.29 3iepA1 THR 74 HG23 -0.29 0.02 0.10 -0.04 1.22 1.01 3iepA1 ASN 75 H -0.13 -0.02 -0.47 -0.55 8.53 7.36 3iepA1 ASN 75 HA -0.13 0.14 0.65 -0.75 4.76 4.67 3iepA1 ASN 75 HB2 -0.43 0.00 0.04 -0.04 2.88 2.45 3iepA1 ASN 75 HB3 -0.26 0.02 0.14 -0.04 2.79 2.65 3iepA1 ASN 75 HD21 -0.06 -0.02 -0.00 -0.04 7.03 6.90 3iepA1 ASN 75 HD22 -0.10 0.03 0.01 -0.04 7.74 7.64 3iepA1 HIS 76 H -0.01 0.54 -0.14 -0.55 8.41 8.26 3iepA1 HIS 76 HA 0.00 0.26 1.12 -0.75 4.63 5.26 3iepA1 HIS 76 HB2 0.02 0.00 0.06 -0.04 3.26 3.30 3iepA1 HIS 76 HB3 0.03 -0.00 0.11 -0.04 3.20 3.29 3iepA1 HIS 76 HD2 0.01 0.05 0.00 -0.04 6.97 6.99 3iepA1 HIS 76 HE1 -0.01 0.15 0.08 -0.04 7.75 7.93 3iepA1 ARG 77 H 0.11 0.17 0.28 -0.55 8.46 8.48 3iepA1 ARG 77 HA 0.05 0.27 0.84 -0.75 4.34 4.75 3iepA1 ARG 77 HB2 0.04 0.13 -0.05 -0.04 1.90 1.97 3iepA1 ARG 77 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 3iepA1 ARG 77 HG2 0.02 -0.08 -0.12 -0.04 1.67 1.45 3iepA1 ARG 77 HG3 0.03 -0.11 -0.73 -0.04 1.67 0.81 3iepA1 ARG 77 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 3iepA1 ARG 77 HD3 0.01 -0.09 -0.10 -0.04 3.22 2.99 3iepA1 ILE 78 H 0.03 0.65 0.28 -0.55 8.25 8.67 3iepA1 ILE 78 HA 0.03 0.20 0.86 -0.75 4.18 4.52 3iepA1 ILE 78 HB 0.16 0.03 0.06 -0.04 1.89 2.09 3iepA1 ILE 78 HG12 0.01 0.13 -0.17 -0.04 1.49 1.42 3iepA1 ILE 78 HG13 -0.02 -0.16 -0.25 -0.04 1.21 0.74 3iepA1 ILE 78 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 3iepA1 ILE 78 HD13 -0.11 -0.01 -0.22 -0.04 0.88 0.50 3iepA1 VAL 79 H 0.02 0.51 0.35 -0.55 8.24 8.56 3iepA1 VAL 79 HA -0.01 0.33 0.91 -0.75 4.13 4.60 3iepA1 VAL 79 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 3iepA1 VAL 79 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3iepA1 VAL 79 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 3iepA1 VAL 80 H -0.07 0.42 0.06 -0.55 8.24 8.10 3iepA1 VAL 80 HA -0.12 0.24 0.82 -0.75 4.13 4.32 3iepA1 VAL 80 HB -0.33 -0.04 0.04 -0.04 2.12 1.75 3iepA1 VAL 80 HG13 -0.88 -0.01 -0.18 -0.04 0.97 -0.14 3iepA1 VAL 80 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.32 3iepA1 CYS 81 H -0.10 0.67 0.17 -0.55 8.50 8.69 3iepA1 CYS 81 HA -0.03 0.27 1.02 -0.75 4.58 5.08 3iepA1 CYS 81 HB2 -0.04 0.04 -0.11 -0.04 2.97 2.82 3iepA1 CYS 81 HB3 -0.06 -0.03 0.19 -0.04 2.97 3.03 3iepA1 SER 82 H 0.13 0.35 0.13 -0.55 8.46 8.53 3iepA1 SER 82 HA -0.00 -0.04 0.71 -0.75 4.49 4.41 3iepA1 SER 82 HB2 -0.06 -0.00 -0.30 -0.04 3.95 3.55 3iepA1 SER 82 HB3 0.09 0.04 -0.14 -0.04 3.93 3.87 3iepA1 GLU 83 H -0.02 0.07 0.13 -0.55 8.60 8.23 3iepA1 GLU 83 HA 0.02 0.04 0.62 -0.75 4.29 4.21 3iepA1 GLU 83 HB2 -0.07 0.07 0.16 -0.04 2.09 2.21 3iepA1 GLU 83 HB3 -0.07 0.03 0.14 -0.04 1.99 2.05 3iepA1 GLU 83 HG2 -0.16 0.05 -0.24 -0.04 2.34 1.94 3iepA1 GLU 83 HG3 -0.42 0.05 -0.01 -0.04 2.34 1.92 3iepA1 ASN 84 H -0.12 0.12 0.17 -0.55 8.53 8.14 3iepA1 ASN 84 HA -0.39 0.04 0.43 -0.75 4.76 4.09 3iepA1 ASN 84 HB2 -0.21 -0.01 0.05 -0.04 2.88 2.67 3iepA1 ASN 84 HB3 -0.63 0.05 -0.10 -0.04 2.79 2.07 3iepA1 ASN 84 HD21 -0.59 0.43 -0.11 -0.04 7.03 6.72 3iepA1 ASN 84 HD22 -0.55 0.22 -0.02 -0.04 7.74 7.35 3iepA1 SER 85 H 0.14 0.29 0.20 -0.55 8.46 8.55 3iepA1 SER 85 HA 0.11 0.15 0.60 -0.75 4.49 4.59 3iepA1 SER 85 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 3iepA1 SER 85 HB3 0.00 0.17 -0.33 -0.04 3.93 3.73 3iepA1 LEU 86 H 0.08 0.18 0.09 -0.55 8.37 8.17 3iepA1 LEU 86 HA -0.02 0.15 0.35 -0.75 4.35 4.07 3iepA1 LEU 86 HB2 0.08 -0.02 0.00 -0.04 1.64 1.66 3iepA1 LEU 86 HB3 0.13 0.09 -0.05 -0.04 1.64 1.77 3iepA1 LEU 86 HG 0.11 -0.11 0.01 -0.04 1.64 1.61 3iepA1 LEU 86 HD13 0.09 0.02 -0.11 -0.04 0.93 0.89 3iepA1 LEU 86 HD23 0.14 0.02 -0.21 -0.04 0.89 0.80 3iepA1 GLN 87 H 0.05 -0.01 -0.34 -0.55 8.47 7.62 3iepA1 GLN 87 HA -0.01 0.22 0.45 -0.75 4.36 4.28 3iepA1 GLN 87 HB2 0.00 -0.10 -0.14 -0.04 2.15 1.88 3iepA1 GLN 87 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.97 3iepA1 GLN 87 HG2 0.06 0.34 0.01 -0.04 2.40 2.77 3iepA1 GLN 87 HG3 0.05 0.05 -0.09 -0.04 2.39 2.36 3iepA1 GLN 87 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.91 3iepA1 GLN 87 HE22 0.08 0.10 -0.09 -0.04 7.69 7.74 3iepA1 PHE 88 H 0.17 0.25 -0.38 -0.55 8.34 7.83 3iepA1 PHE 88 HA -0.12 0.02 0.07 -0.75 4.62 3.83 3iepA1 PHE 88 HB2 0.08 -0.10 0.07 -0.04 3.15 3.16 3iepA1 PHE 88 HB3 0.04 0.06 0.02 -0.04 3.06 3.14 3iepA1 PHE 88 HD2 -0.70 0.07 -0.34 -0.04 7.28 6.27 3iepA1 PHE 88 HE2 -0.27 0.11 -0.14 -0.04 7.38 7.04 3iepA1 PHE 88 HZ -0.04 0.02 -0.25 -0.04 7.32 7.02 3iepA1 PHE 89 H 0.26 0.16 -0.23 -0.55 8.34 7.98 3iepA1 PHE 89 HA 0.06 0.10 0.49 -0.75 4.62 4.52 3iepA1 PHE 89 HB2 -0.01 0.05 -0.02 -0.04 3.15 3.12 3iepA1 PHE 89 HB3 0.11 0.03 0.02 -0.04 3.06 3.18 3iepA1 PHE 89 HD2 -0.17 -0.03 -0.05 -0.04 7.28 6.99 3iepA1 PHE 89 HE2 -1.01 0.00 -0.05 -0.04 7.38 6.28 3iepA1 PHE 89 HZ -0.39 0.08 -0.03 -0.04 7.32 6.94 3iepA1 MET 90 H -0.02 0.40 -0.43 -0.55 8.47 7.87 3iepA1 MET 90 HA -0.11 0.07 0.35 -0.75 4.52 4.08 3iepA1 MET 90 HB2 -0.25 0.15 0.08 -0.04 2.15 2.09 3iepA1 MET 90 HB3 -0.29 -0.01 -0.13 -0.04 2.03 1.56 3iepA1 MET 90 HG2 -0.75 0.04 -0.03 -0.04 2.63 1.85 3iepA1 MET 90 HG3 -0.50 -0.04 -0.02 -0.04 2.56 1.97 3iepA1 MET 90 HE3 -0.26 0.02 -0.08 -0.04 2.10 1.74 3iepA1 PRO 91 HA -0.54 0.10 0.53 -0.51 4.44 4.03 3iepA1 PRO 91 HB2 -1.06 0.06 -0.16 -0.04 2.28 1.08 3iepA1 PRO 91 HB3 -2.14 0.03 -0.01 -0.04 2.02 -0.14 3iepA1 PRO 91 HG2 -0.62 0.13 -0.01 -0.04 2.03 1.48 3iepA1 PRO 91 HG3 -0.68 -0.04 -0.05 -0.04 2.03 1.22 3iepA1 PRO 91 HD2 -0.33 0.21 -0.05 -0.04 3.68 3.47 3iepA1 PRO 91 HD3 -0.40 0.07 0.00 -0.04 3.65 3.29 3iepA1 VAL 92 H -0.31 0.17 -0.49 -0.55 8.24 7.06 3iepA1 VAL 92 HA -0.20 0.07 0.30 -0.75 4.13 3.55 3iepA1 VAL 92 HB -0.03 0.04 0.11 -0.04 2.12 2.20 3iepA1 VAL 92 HG13 0.04 0.01 -0.16 -0.04 0.97 0.81 3iepA1 VAL 92 HG23 -0.41 0.03 -0.06 -0.04 0.95 0.47 3iepA1 LEU 93 H -0.08 0.63 -0.07 -0.55 8.37 8.31 3iepA1 LEU 93 HA -0.21 0.02 0.37 -0.75 4.35 3.77 3iepA1 LEU 93 HB2 -0.19 0.05 0.07 -0.04 1.64 1.53 3iepA1 LEU 93 HB3 -0.58 -0.01 -0.09 -0.04 1.64 0.92 3iepA1 LEU 93 HG 0.18 0.05 0.04 -0.04 1.64 1.87 3iepA1 LEU 93 HD13 0.27 -0.01 -0.12 -0.04 0.93 1.04 3iepA1 LEU 93 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 3iepA1 GLY 94 H -0.31 0.48 -0.16 -0.55 8.43 7.89 3iepA1 GLY 94 HA2 -0.27 0.09 0.43 -0.51 4.01 3.75 3iepA1 GLY 94 HA3 -0.19 0.03 0.20 -0.51 4.01 3.54 3iepA1 ALA 95 H -0.17 0.56 -0.27 -0.55 8.40 7.97 3iepA1 ALA 95 HA 0.03 0.02 0.51 -0.75 4.34 4.15 3iepA1 ALA 95 HB3 -0.04 0.09 -0.01 -0.04 1.41 1.41 3iepA1 LEU 96 H -0.04 0.56 -0.08 -0.55 8.37 8.27 3iepA1 LEU 96 HA 0.28 0.05 0.47 -0.75 4.35 4.40 3iepA1 LEU 96 HB2 0.03 0.13 0.12 -0.04 1.64 1.88 3iepA1 LEU 96 HB3 0.27 -0.20 -0.01 -0.04 1.64 1.65 3iepA1 LEU 96 HG 0.01 0.27 0.07 -0.04 1.64 1.95 3iepA1 LEU 96 HD13 0.10 -0.04 -0.13 -0.04 0.93 0.82 3iepA1 LEU 96 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 3iepA1 PHE 97 H 0.09 0.44 -0.51 -0.55 8.34 7.82 3iepA1 PHE 97 HA 0.24 -0.08 0.24 -0.75 4.62 4.26 3iepA1 PHE 97 HB2 0.19 0.20 0.10 -0.04 3.15 3.60 3iepA1 PHE 97 HB3 0.39 -0.09 0.01 -0.04 3.06 3.34 3iepA1 PHE 97 HD2 0.07 -0.08 -0.12 -0.04 7.28 7.11 3iepA1 PHE 97 HE2 0.06 -0.07 -0.18 -0.04 7.38 7.15 3iepA1 PHE 97 HZ 0.20 -0.01 -0.17 -0.04 7.32 7.30 3iepA1 ILE 98 H 0.28 0.35 -0.40 -0.55 8.25 7.92 3iepA1 ILE 98 HA 0.30 0.10 1.03 -0.75 4.18 4.85 3iepA1 ILE 98 HB 0.16 -0.01 0.15 -0.04 1.89 2.14 3iepA1 ILE 98 HG12 0.15 0.17 0.10 -0.04 1.49 1.87 3iepA1 ILE 98 HG13 0.12 -0.08 -0.23 -0.04 1.21 0.98 3iepA1 ILE 98 HG23 0.29 0.03 -0.11 -0.04 0.93 1.10 3iepA1 ILE 98 HD13 0.12 0.05 -0.10 -0.04 0.88 0.90 3iepA1 GLY 99 H 0.29 0.28 -0.16 -0.55 8.43 8.29 3iepA1 GLY 99 HA2 -0.41 -0.05 0.22 -0.51 4.01 3.25 3iepA1 GLY 99 HA3 -0.70 -0.03 0.24 -0.51 4.01 3.01 3iepA1 VAL 100 H 0.06 0.29 -0.25 -0.55 8.24 7.79 3iepA1 VAL 100 HA 0.01 0.25 0.77 -0.75 4.13 4.41 3iepA1 VAL 100 HB 0.06 -0.11 0.00 -0.04 2.12 2.03 3iepA1 VAL 100 HG13 0.06 0.02 -0.35 -0.04 0.97 0.65 3iepA1 VAL 100 HG23 0.09 0.06 -0.27 -0.04 0.95 0.79 3iepA1 ALA 101 H 0.02 0.37 0.19 -0.55 8.40 8.43 3iepA1 ALA 101 HA 0.04 0.20 0.35 -0.75 4.34 4.17 3iepA1 ALA 101 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.25 3iepA1 VAL 102 H 0.01 0.63 0.32 -0.55 8.24 8.65 3iepA1 VAL 102 HA -0.02 0.12 0.69 -0.75 4.13 4.17 3iepA1 VAL 102 HB -0.03 0.01 0.19 -0.04 2.12 2.25 3iepA1 VAL 102 HG13 -0.11 -0.05 -0.24 -0.04 0.97 0.54 3iepA1 VAL 102 HG23 -0.06 0.05 -0.04 -0.04 0.95 0.86 3iepA1 ALA 103 H -0.01 0.62 0.27 -0.55 8.40 8.74 3iepA1 ALA 103 HA 0.03 0.33 1.06 -0.75 4.34 5.01 3iepA1 ALA 103 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 3iepA1 PRO 104 HA -0.00 0.16 0.79 -0.51 4.44 4.88 3iepA1 PRO 104 HB2 0.16 0.06 0.17 -0.04 2.28 2.64 3iepA1 PRO 104 HB3 0.23 -0.06 0.10 -0.04 2.02 2.25 3iepA1 PRO 104 HG2 0.06 0.04 0.03 -0.04 2.03 2.11 3iepA1 PRO 104 HG3 0.01 -0.01 -0.05 -0.04 2.03 1.94 3iepA1 PRO 104 HD2 0.06 0.13 0.24 -0.04 3.68 4.08 3iepA1 PRO 104 HD3 0.02 0.27 -0.03 -0.04 3.65 3.87 3iepA1 ALA 105 H -0.01 0.56 0.33 -0.55 8.40 8.73 3iepA1 ALA 105 HA -0.03 0.15 0.95 -0.75 4.34 4.65 3iepA1 ALA 105 HB3 0.02 0.01 -0.02 -0.04 1.41 1.39 3iepA1 ASN 106 H -0.56 0.22 0.08 -0.55 8.53 7.72 3iepA1 ASN 106 HA -1.64 -0.06 0.44 -0.75 4.76 2.74 3iepA1 ASN 106 HB2 -1.05 0.13 0.12 -0.04 2.88 2.04 3iepA1 ASN 106 HB3 -2.18 0.02 0.12 -0.04 2.79 0.71 3iepA1 ASN 106 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.93 3iepA1 ASN 106 HD22 -0.28 0.10 -0.00 -0.04 7.74 7.52 3iepA1 ASP 107 H -0.31 0.08 0.17 -0.55 8.40 7.79 3iepA1 ASP 107 HA -0.08 0.23 0.37 -0.75 4.63 4.40 3iepA1 ASP 107 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 3iepA1 ASP 107 HB3 -0.00 0.01 -0.15 -0.04 2.70 2.51 3iepA1 ILE 108 H -0.14 -0.04 -0.31 -0.55 8.25 7.21 3iepA1 ILE 108 HA 0.00 0.32 0.88 -0.75 4.18 4.64 3iepA1 ILE 108 HB 0.02 0.02 0.14 -0.04 1.89 2.03 3iepA1 ILE 108 HG12 0.03 0.01 -0.01 -0.04 1.49 1.47 3iepA1 ILE 108 HG13 -0.01 -0.14 -0.03 -0.04 1.21 0.99 3iepA1 ILE 108 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.85 3iepA1 ILE 108 HD13 0.03 0.02 -0.19 -0.04 0.88 0.69 3iepA1 TYR 109 H -0.06 0.13 -0.27 -0.55 8.29 7.54 3iepA1 TYR 109 HA -0.02 -0.03 0.58 -0.75 4.56 4.34 3iepA1 TYR 109 HB2 -0.05 0.22 0.08 -0.04 3.06 3.27 3iepA1 TYR 109 HB3 -0.03 0.09 -0.11 -0.04 2.98 2.89 3iepA1 TYR 109 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 3iepA1 TYR 109 HE2 -0.00 0.04 0.03 -0.04 6.85 6.88 3iepA1 ASN 110 H 0.08 0.07 0.17 -0.55 8.53 8.30 3iepA1 ASN 110 HA 0.03 0.16 0.50 -0.75 4.76 4.69 3iepA1 ASN 110 HB2 0.01 -0.02 0.20 -0.04 2.88 3.02 3iepA1 ASN 110 HB3 0.02 0.11 0.16 -0.04 2.79 3.04 3iepA1 ASN 110 HD21 -0.02 0.05 0.04 -0.04 7.03 7.05 3iepA1 ASN 110 HD22 0.00 0.09 0.07 -0.04 7.74 7.86 3iepA1 GLU 111 H -0.00 0.15 0.13 -0.55 8.60 8.34 3iepA1 GLU 111 HA 0.00 0.18 0.22 -0.75 4.29 3.93 3iepA1 GLU 111 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 3iepA1 GLU 111 HB3 -0.01 0.10 0.04 -0.04 1.99 2.08 3iepA1 GLU 111 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 3iepA1 GLU 111 HG3 0.00 -0.04 0.06 -0.04 2.34 2.33 3iepA1 ARG 112 H -0.03 0.03 -0.06 -0.55 8.46 7.84 3iepA1 ARG 112 HA -0.05 0.19 0.58 -0.75 4.34 4.31 3iepA1 ARG 112 HB2 -0.03 0.05 0.08 -0.04 1.90 1.95 3iepA1 ARG 112 HB3 -0.05 -0.09 0.09 -0.04 1.80 1.71 3iepA1 GLU 113 H -0.12 0.03 -0.19 -0.55 8.60 7.77 3iepA1 GLU 113 HA -0.30 0.14 0.42 -0.75 4.29 3.80 3iepA1 GLU 113 HB2 -0.33 0.02 0.05 -0.04 2.09 1.79 3iepA1 GLU 113 HB3 -1.18 0.05 0.04 -0.04 1.99 0.86 3iepA1 GLU 113 HG2 -0.22 0.11 0.06 -0.04 2.34 2.26 3iepA1 GLU 113 HG3 -0.14 -0.08 0.05 -0.04 2.34 2.13 3iepA1 LEU 114 H -0.10 0.30 -0.40 -0.55 8.37 7.62 3iepA1 LEU 114 HA 0.11 0.01 0.35 -0.75 4.35 4.07 3iepA1 LEU 114 HB2 0.10 0.13 -0.03 -0.04 1.64 1.80 3iepA1 LEU 114 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 3iepA1 LEU 114 HG 0.02 0.03 -0.23 -0.04 1.64 1.42 3iepA1 LEU 114 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 3iepA1 LEU 114 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 3iepA1 LEU 115 H -0.05 0.40 -0.22 -0.55 8.37 7.96 3iepA1 LEU 115 HA -0.02 0.04 0.40 -0.75 4.35 4.02 3iepA1 LEU 115 HB2 -0.02 0.02 0.12 -0.04 1.64 1.71 3iepA1 LEU 115 HB3 -0.04 0.04 0.18 -0.04 1.64 1.79 3iepA1 LEU 115 HG -0.02 0.00 -0.25 -0.04 1.64 1.33 3iepA1 LEU 115 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3iepA1 LEU 115 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3iepA1 ASN 116 H -0.09 0.48 -0.21 -0.55 8.53 8.16 3iepA1 ASN 116 HA -0.04 0.04 0.42 -0.75 4.76 4.42 3iepA1 ASN 116 HB2 -0.09 -0.03 0.10 -0.04 2.88 2.83 3iepA1 ASN 116 HB3 -0.16 0.11 0.19 -0.04 2.79 2.89 3iepA1 ASN 116 HD21 -0.05 0.51 -0.08 -0.04 7.03 7.38 3iepA1 ASN 116 HD22 -0.12 -0.11 -0.03 -0.04 7.74 7.44 3iepA1 SER 117 H -0.08 0.50 -0.11 -0.55 8.46 8.23 3iepA1 SER 117 HA 0.03 0.03 0.37 -0.75 4.49 4.17 3iepA1 SER 117 HB2 0.17 -0.04 0.10 -0.04 3.95 4.14 3iepA1 SER 117 HB3 0.12 0.08 0.16 -0.04 3.93 4.25 3iepA1 MET 118 H 0.01 0.54 -0.14 -0.55 8.47 8.33 3iepA1 MET 118 HA 0.02 0.02 0.44 -0.75 4.52 4.24 3iepA1 MET 118 HB2 0.00 0.07 0.03 -0.04 2.15 2.21 3iepA1 MET 118 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 3iepA1 MET 118 HG2 0.01 -0.02 -0.08 -0.04 2.63 2.50 3iepA1 MET 118 HG3 0.03 0.02 -0.02 -0.04 2.56 2.56 3iepA1 MET 118 HE3 -0.02 0.00 -0.09 -0.04 2.10 1.95 3iepA1 ASN 119 H -0.00 0.65 -0.15 -0.55 8.53 8.48 3iepA1 ASN 119 HA 0.00 0.02 0.56 -0.75 4.76 4.59 3iepA1 ASN 119 HB2 -0.01 0.14 0.14 -0.04 2.88 3.11 3iepA1 ASN 119 HB3 -0.01 0.10 0.15 -0.04 2.79 2.99 3iepA1 ASN 119 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 3iepA1 ASN 119 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 3iepA1 ILE 120 H 0.01 0.38 -0.29 -0.55 8.25 7.80 3iepA1 ILE 120 HA 0.01 0.05 0.43 -0.75 4.18 3.93 3iepA1 ILE 120 HB 0.03 0.15 0.11 -0.04 1.89 2.13 3iepA1 ILE 120 HG12 0.01 -0.01 0.00 -0.04 1.49 1.44 3iepA1 ILE 120 HG13 -0.00 0.09 0.02 -0.04 1.21 1.28 3iepA1 ILE 120 HG23 0.04 -0.05 -0.13 -0.04 0.93 0.75 3iepA1 ILE 120 HD13 0.00 -0.07 -0.05 -0.04 0.88 0.72 3iepA1 SER 121 H 0.03 0.35 -0.08 -0.55 8.46 8.21 3iepA1 SER 121 HA 0.03 0.05 0.38 -0.75 4.49 4.20 3iepA1 SER 121 HB2 0.03 -0.03 -0.10 -0.04 3.95 3.81 3iepA1 SER 121 HB3 0.04 -0.05 -0.02 -0.04 3.93 3.85 3iepA1 GLN 122 H 0.02 0.50 -0.25 -0.55 8.47 8.19 3iepA1 GLN 122 HA 0.01 0.04 0.26 -0.75 4.36 3.92 3iepA1 GLN 122 HB2 0.02 0.08 -0.32 -0.04 2.15 1.89 3iepA1 GLN 122 HB3 0.02 -0.09 0.07 -0.04 2.02 1.98 3iepA1 GLN 122 HG2 0.01 0.26 -0.23 -0.04 2.40 2.40 3iepA1 GLN 122 HG3 0.01 -0.09 -0.08 -0.04 2.39 2.19 3iepA1 GLN 122 HE21 0.00 -0.14 0.06 -0.04 6.97 6.85 3iepA1 GLN 122 HE22 0.01 0.49 0.18 -0.04 7.69 8.33 3iepA1 PRO 123 HA 0.03 0.14 0.44 -0.51 4.44 4.54 3iepA1 PRO 123 HB2 -0.01 0.04 -0.28 -0.04 2.28 1.99 3iepA1 PRO 123 HB3 0.01 -0.02 -0.40 -0.04 2.02 1.57 3iepA1 PRO 123 HG2 -0.01 0.02 -0.14 -0.04 2.03 1.86 3iepA1 PRO 123 HG3 -0.00 -0.06 -0.11 -0.04 2.03 1.81 3iepA1 PRO 123 HD2 0.01 0.13 0.06 -0.04 3.68 3.84 3iepA1 PRO 123 HD3 0.01 0.02 -0.12 -0.04 3.65 3.52 3iepA1 THR 124 H 0.04 0.45 0.34 -0.55 8.28 8.56 3iepA1 THR 124 HA 0.02 0.37 0.76 -0.75 4.39 4.79 3iepA1 THR 124 HB 0.02 0.00 0.19 -0.04 4.32 4.49 3iepA1 THR 124 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.15 3iepA1 VAL 125 H -0.02 0.28 0.20 -0.55 8.24 8.15 3iepA1 VAL 125 HA -0.16 0.30 0.94 -0.75 4.13 4.46 3iepA1 VAL 125 HB -0.11 -0.04 0.05 -0.04 2.12 1.99 3iepA1 VAL 125 HG13 -0.66 -0.02 -0.24 -0.04 0.97 0.01 3iepA1 VAL 125 HG23 -0.18 0.00 -0.21 -0.04 0.95 0.52 3iepA1 VAL 126 H -0.23 0.68 0.34 -0.55 8.24 8.48 3iepA1 VAL 126 HA -0.07 0.16 1.08 -0.75 4.13 4.54 3iepA1 VAL 126 HB -0.15 -0.02 0.09 -0.04 2.12 2.01 3iepA1 VAL 126 HG13 -0.09 -0.04 -0.27 -0.04 0.97 0.54 3iepA1 VAL 126 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 3iepA1 PHE 127 H 0.10 0.78 0.30 -0.55 8.34 8.97 3iepA1 PHE 127 HA -0.19 0.30 0.92 -0.75 4.62 4.89 3iepA1 PHE 127 HB2 -0.23 0.05 0.23 -0.04 3.15 3.17 3iepA1 PHE 127 HB3 -0.22 -0.10 -0.04 -0.04 3.06 2.66 3iepA1 PHE 127 HD2 -0.21 0.03 -0.13 -0.04 7.28 6.93 3iepA1 PHE 127 HE2 -0.24 0.02 -0.14 -0.04 7.38 6.98 3iepA1 PHE 127 HZ -0.31 0.06 -0.13 -0.04 7.32 6.91 3iepA1 VAL 128 H -0.08 0.66 0.33 -0.55 8.24 8.60 3iepA1 VAL 128 HA -0.07 0.29 1.00 -0.75 4.13 4.59 3iepA1 VAL 128 HB -0.11 0.04 -0.35 -0.04 2.12 1.67 3iepA1 VAL 128 HG13 -0.16 0.01 -0.23 -0.04 0.97 0.55 3iepA1 VAL 128 HG23 -0.08 0.06 -0.12 -0.04 0.95 0.77 3iepA1 SER 129 H -0.07 0.42 0.30 -0.55 8.46 8.56 3iepA1 SER 129 HA -0.11 -0.08 0.83 -0.75 4.49 4.38 3iepA1 SER 129 HB2 -0.12 -0.05 0.19 -0.04 3.95 3.94 3iepA1 SER 129 HB3 -0.07 0.08 0.19 -0.04 3.93 4.09 3iepA1 LYS 130 H -0.21 0.14 0.16 -0.55 8.42 7.96 3iepA1 LYS 130 HA -0.30 0.15 0.31 -0.75 4.32 3.73 3iepA1 LYS 130 HB2 -0.25 -0.03 0.15 -0.04 1.87 1.70 3iepA1 LYS 130 HB3 -0.38 0.08 0.04 -0.04 1.79 1.48 3iepA1 LYS 130 HG2 -1.64 0.05 -0.00 -0.04 1.46 -0.17 3iepA1 LYS 130 HG3 -0.46 -0.13 0.03 -0.04 1.46 0.85 3iepA1 LYS 130 HD2 -0.24 0.02 0.07 -0.04 1.69 1.50 3iepA1 LYS 130 HD3 -0.31 0.01 0.03 -0.04 1.68 1.37 3iepA1 LYS 130 HE2 -0.35 -0.01 0.01 -0.04 2.99 2.60 3iepA1 LYS 130 HE3 -0.36 -0.03 -0.07 -0.04 2.99 2.50 3iepA1 LYS 131 H -0.11 0.03 -0.21 -0.55 8.42 7.57 3iepA1 LYS 131 HA -0.02 0.14 0.22 -0.75 4.32 3.91 3iepA1 LYS 131 HB2 -0.04 0.08 0.13 -0.04 1.87 2.00 3iepA1 LYS 131 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.75 3iepA1 LYS 131 HG2 -0.09 -0.14 -0.01 -0.04 1.46 1.17 3iepA1 LYS 131 HG3 -0.06 0.09 -0.17 -0.04 1.46 1.28 3iepA1 LYS 131 HD2 -0.12 -0.00 0.03 -0.04 1.69 1.56 3iepA1 LYS 131 HD3 -0.12 -0.04 0.02 -0.04 1.68 1.49 3iepA1 LYS 131 HE2 -0.05 0.04 0.00 -0.04 2.99 2.95 3iepA1 LYS 131 HE3 -0.05 0.02 0.03 -0.04 2.99 2.95 3iepA1 GLY 132 H -0.07 0.34 -0.50 -0.55 8.43 7.65 3iepA1 GLY 132 HA2 -0.04 0.17 0.78 -0.51 4.01 4.42 3iepA1 GLY 132 HA3 -0.05 0.05 0.27 -0.51 4.01 3.76 3iepA1 LEU 133 H -0.04 0.47 -0.14 -0.55 8.37 8.11 3iepA1 LEU 133 HA -0.13 0.06 0.21 -0.75 4.35 3.74 3iepA1 LEU 133 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 3iepA1 LEU 133 HB3 0.04 0.02 0.12 -0.04 1.64 1.77 3iepA1 LEU 133 HG -0.10 -0.01 -0.32 -0.04 1.64 1.17 3iepA1 LEU 133 HD13 -0.59 -0.00 -0.06 -0.04 0.93 0.23 3iepA1 LEU 133 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93 3iepA1 GLN 134 H -0.01 0.16 -0.17 -0.55 8.47 7.90 3iepA1 GLN 134 HA -0.02 0.09 0.39 -0.75 4.36 4.08 3iepA1 GLN 134 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 3iepA1 GLN 134 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 3iepA1 GLN 134 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 3iepA1 GLN 134 HG3 0.01 0.03 0.00 -0.04 2.39 2.39 3iepA1 GLN 134 HE21 0.03 0.05 -0.04 -0.04 6.97 6.97 3iepA1 GLN 134 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 3iepA1 LYS 135 H -0.02 0.14 -0.32 -0.55 8.42 7.66 3iepA1 LYS 135 HA -0.01 0.04 0.39 -0.75 4.32 3.98 3iepA1 LYS 135 HB2 -0.02 0.10 0.11 -0.04 1.87 2.02 3iepA1 LYS 135 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 3iepA1 LYS 135 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.35 3iepA1 LYS 135 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 3iepA1 LYS 135 HD2 0.01 0.08 -0.07 -0.04 1.69 1.67 3iepA1 LYS 135 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3iepA1 LYS 135 HE2 -0.01 -0.00 0.07 -0.04 2.99 3.00 3iepA1 LYS 135 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.99 3iepA1 ILE 136 H -0.06 0.41 -0.24 -0.55 8.25 7.81 3iepA1 ILE 136 HA -0.05 0.04 0.23 -0.75 4.18 3.64 3iepA1 ILE 136 HB -0.13 0.07 0.05 -0.04 1.89 1.84 3iepA1 ILE 136 HG12 -0.07 0.12 -0.04 -0.04 1.49 1.46 3iepA1 ILE 136 HG13 -0.09 -0.04 -0.14 -0.04 1.21 0.90 3iepA1 ILE 136 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.62 3iepA1 ILE 136 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 3iepA1 LEU 137 H -0.07 0.51 -0.12 -0.55 8.37 8.14 3iepA1 LEU 137 HA -0.04 0.06 0.34 -0.75 4.35 3.96 3iepA1 LEU 137 HB2 -0.02 0.05 0.12 -0.04 1.64 1.75 3iepA1 LEU 137 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.58 3iepA1 LEU 137 HG -0.14 0.16 0.02 -0.04 1.64 1.63 3iepA1 LEU 137 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 3iepA1 LEU 137 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3iepA1 ASN 138 H -0.02 0.42 -0.28 -0.55 8.53 8.10 3iepA1 ASN 138 HA -0.01 0.03 0.42 -0.75 4.76 4.45 3iepA1 ASN 138 HB2 -0.01 0.09 0.14 -0.04 2.88 3.05 3iepA1 ASN 138 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 3iepA1 ASN 138 HD21 -0.00 -0.07 -0.05 -0.04 7.03 6.86 3iepA1 ASN 138 HD22 -0.01 -0.07 -0.04 -0.04 7.74 7.59 3iepA1 VAL 139 H -0.02 0.47 -0.13 -0.55 8.24 8.01 3iepA1 VAL 139 HA -0.01 0.01 0.42 -0.75 4.13 3.79 3iepA1 VAL 139 HB -0.02 0.11 0.10 -0.04 2.12 2.27 3iepA1 VAL 139 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.72 3iepA1 VAL 139 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 3iepA1 GLN 140 H -0.02 0.49 -0.25 -0.55 8.47 8.15 3iepA1 GLN 140 HA -0.01 0.09 0.34 -0.75 4.36 4.02 3iepA1 GLN 140 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.09 3iepA1 GLN 140 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 3iepA1 GLN 140 HG2 0.01 -0.03 -0.27 -0.04 2.40 2.06 3iepA1 GLN 140 HG3 -0.00 0.16 0.01 -0.04 2.39 2.52 3iepA1 GLN 140 HE21 0.05 -0.12 -0.17 -0.04 6.97 6.69 3iepA1 GLN 140 HE22 0.01 0.55 -0.09 -0.04 7.69 8.12 3iepA1 LYS 141 H -0.00 0.38 -0.18 -0.55 8.42 8.06 3iepA1 LYS 141 HA 0.00 0.01 0.47 -0.75 4.32 4.05 3iepA1 LYS 141 HB2 -0.00 0.21 0.03 -0.04 1.87 2.07 3iepA1 LYS 141 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 3iepA1 LYS 141 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3iepA1 LYS 141 HG3 0.01 0.12 0.08 -0.04 1.46 1.62 3iepA1 LYS 141 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3iepA1 LYS 141 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 3iepA1 LYS 141 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3iepA1 LYS 141 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3iepA1 LYS 142 H -0.01 0.50 -0.60 -0.55 8.42 7.76 3iepA1 LYS 142 HA -0.00 0.17 1.03 -0.75 4.32 4.76 3iepA1 LYS 142 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 3iepA1 LYS 142 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.78 3iepA1 LYS 142 HG2 -0.00 0.02 -0.15 -0.04 1.46 1.28 3iepA1 LYS 142 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.30 3iepA1 LYS 142 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 3iepA1 LYS 142 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 3iepA1 LYS 142 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 3iepA1 LYS 142 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 3iepA1 LEU 143 H -0.00 0.32 -0.01 -0.55 8.37 8.14 3iepA1 LEU 143 HA -0.00 0.18 0.94 -0.75 4.35 4.71 3iepA1 LEU 143 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.73 3iepA1 LEU 143 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 3iepA1 LEU 143 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 3iepA1 LEU 143 HD13 -0.00 0.00 -0.25 -0.04 0.93 0.64 3iepA1 LEU 143 HD23 -0.00 0.08 -0.04 -0.04 0.89 0.88 3iepA1 PRO 144 HA 0.01 0.17 0.27 -0.51 4.44 4.38 3iepA1 PRO 144 HB2 0.01 0.01 -0.07 -0.04 2.28 2.18 3iepA1 PRO 144 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 3iepA1 PRO 144 HG2 0.01 -0.01 -0.00 -0.04 2.03 1.99 3iepA1 PRO 144 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 3iepA1 PRO 144 HD2 0.00 0.14 0.09 -0.04 3.68 3.87 3iepA1 PRO 144 HD3 0.00 0.16 -0.22 -0.04 3.65 3.54 3iepA1 ILE 145 H 0.01 0.04 -0.36 -0.55 8.25 7.40 3iepA1 ILE 145 HA 0.02 0.00 0.38 -0.75 4.18 3.83 3iepA1 ILE 145 HB 0.01 -0.07 0.00 -0.04 1.89 1.80 3iepA1 ILE 145 HG12 0.04 0.05 -0.23 -0.04 1.49 1.31 3iepA1 ILE 145 HG13 0.03 -0.06 0.04 -0.04 1.21 1.18 3iepA1 ILE 145 HG23 0.01 0.06 -0.25 -0.04 0.93 0.71 3iepA1 ILE 145 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.79 3iepA1 ILE 146 H 0.00 0.37 -0.30 -0.55 8.25 7.77 3iepA1 ILE 146 HA -0.01 0.13 0.55 -0.75 4.18 4.10 3iepA1 ILE 146 HB -0.01 0.07 0.14 -0.04 1.89 2.05 3iepA1 ILE 146 HG12 -0.02 -0.04 -0.17 -0.04 1.49 1.22 3iepA1 ILE 146 HG13 -0.01 0.05 -0.04 -0.04 1.21 1.17 3iepA1 ILE 146 HG23 -0.05 -0.06 -0.23 -0.04 0.93 0.56 3iepA1 ILE 146 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 3iepA1 GLN 147 H 0.01 0.56 0.40 -0.55 8.47 8.89 3iepA1 GLN 147 HA 0.03 0.11 0.60 -0.75 4.36 4.34 3iepA1 GLN 147 HB2 0.07 0.09 0.11 -0.04 2.15 2.38 3iepA1 GLN 147 HB3 0.08 -0.11 -0.01 -0.04 2.02 1.94 3iepA1 GLN 147 HG2 0.03 -0.07 0.04 -0.04 2.40 2.36 3iepA1 GLN 147 HG3 0.03 0.20 0.08 -0.04 2.39 2.66 3iepA1 GLN 147 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3iepA1 GLN 147 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 3iepA1 LYS 148 H -0.05 0.31 0.09 -0.55 8.42 8.22 3iepA1 LYS 148 HA -0.01 0.07 0.75 -0.75 4.32 4.37 3iepA1 LYS 148 HB2 0.00 0.13 -0.20 -0.04 1.87 1.75 3iepA1 LYS 148 HB3 -0.17 0.00 0.02 -0.04 1.79 1.61 3iepA1 LYS 148 HG2 -0.58 0.01 -0.12 -0.04 1.46 0.72 3iepA1 LYS 148 HG3 -0.42 -0.08 -0.36 -0.04 1.46 0.57 3iepA1 LYS 148 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.57 3iepA1 LYS 148 HD3 -0.01 0.09 0.05 -0.04 1.68 1.76 3iepA1 LYS 148 HE2 0.02 0.07 -0.05 -0.04 2.99 2.98 3iepA1 LYS 148 HE3 -0.27 -0.05 -0.11 -0.04 2.99 2.52 3iepA1 ILE 149 H -0.01 0.23 0.14 -0.55 8.25 8.06 3iepA1 ILE 149 HA -0.27 0.32 0.95 -0.75 4.18 4.43 3iepA1 ILE 149 HB -0.28 -0.02 0.06 -0.04 1.89 1.61 3iepA1 ILE 149 HG12 -0.16 0.02 -0.12 -0.04 1.49 1.18 3iepA1 ILE 149 HG13 -0.09 -0.02 -0.48 -0.04 1.21 0.58 3iepA1 ILE 149 HG23 -0.37 -0.02 -0.17 -0.04 0.93 0.33 3iepA1 ILE 149 HD13 -0.16 0.00 -0.16 -0.04 0.88 0.51 3iepA1 ILE 150 H -0.42 0.78 0.35 -0.55 8.25 8.40 3iepA1 ILE 150 HA -0.17 0.31 0.97 -0.75 4.18 4.54 3iepA1 ILE 150 HB -1.07 -0.06 -0.03 -0.04 1.89 0.70 3iepA1 ILE 150 HG12 -0.54 0.04 -0.22 -0.04 1.49 0.73 3iepA1 ILE 150 HG13 -0.70 -0.06 -0.50 -0.04 1.21 -0.10 3iepA1 ILE 150 HG23 -0.21 0.01 -0.44 -0.04 0.93 0.24 3iepA1 ILE 150 HD13 -1.66 0.01 -0.19 -0.04 0.88 -1.00 3iepA1 ILE 151 H -0.02 0.72 0.27 -0.55 8.25 8.66 3iepA1 ILE 151 HA -0.09 0.28 0.59 -0.75 4.18 4.22 3iepA1 ILE 151 HB 0.04 -0.02 -0.02 -0.04 1.89 1.85 3iepA1 ILE 151 HG12 0.11 0.15 -0.14 -0.04 1.49 1.57 3iepA1 ILE 151 HG13 0.29 0.00 -0.08 -0.04 1.21 1.38 3iepA1 ILE 151 HG23 -0.20 -0.05 -0.19 -0.04 0.93 0.44 3iepA1 ILE 151 HD13 -0.07 0.00 -0.21 -0.04 0.88 0.56 3iepA1 MET 152 H -0.06 0.40 0.25 -0.55 8.47 8.52 3iepA1 MET 152 HA 0.02 0.14 0.30 -0.75 4.52 4.23 3iepA1 MET 152 HB2 -0.06 -0.14 -0.09 -0.04 2.15 1.83 3iepA1 MET 152 HB3 -0.05 -0.02 -0.16 -0.04 2.03 1.76 3iepA1 MET 152 HG2 0.01 0.08 -0.17 -0.04 2.63 2.50 3iepA1 MET 152 HG3 0.02 0.09 -0.17 -0.04 2.56 2.46 3iepA1 MET 152 HE3 -0.30 0.01 -0.24 -0.04 2.10 1.53 3iepA1 ASP 153 H -0.08 -0.01 0.05 -0.55 8.40 7.81 3iepA1 ASP 153 HA 0.00 0.23 0.67 -0.75 4.63 4.78 3iepA1 ASP 153 HB2 -0.06 0.07 0.20 -0.04 2.71 2.88 3iepA1 ASP 153 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.62 3iepA1 SER 154 H 0.03 0.44 -0.39 -0.55 8.46 8.00 3iepA1 SER 154 HA -0.02 0.10 0.67 -0.75 4.49 4.49 3iepA1 SER 154 HB2 -0.12 -0.07 -0.20 -0.04 3.95 3.52 3iepA1 SER 154 HB3 0.03 0.03 -0.16 -0.04 3.93 3.79 3iepA1 LYS 155 H -0.01 0.09 0.14 -0.55 8.42 8.08 3iepA1 LYS 155 HA -0.07 0.13 0.91 -0.75 4.32 4.54 3iepA1 LYS 155 HB2 -0.07 -0.03 0.16 -0.04 1.87 1.89 3iepA1 LYS 155 HB3 -0.12 0.05 0.02 -0.04 1.79 1.69 3iepA1 LYS 155 HG2 -0.21 -0.05 -0.13 -0.04 1.46 1.03 3iepA1 LYS 155 HG3 -0.18 0.03 -0.00 -0.04 1.46 1.27 3iepA1 LYS 155 HD2 -0.56 0.01 0.04 -0.04 1.69 1.14 3iepA1 LYS 155 HD3 -1.46 0.00 0.03 -0.04 1.68 0.22 3iepA1 LYS 155 HE2 -0.54 -0.00 -0.02 -0.04 2.99 2.39 3iepA1 LYS 155 HE3 -0.27 0.01 -0.01 -0.04 2.99 2.68 3iepA1 THR 156 H 0.03 0.01 0.12 -0.55 8.28 7.88 3iepA1 THR 156 HA 0.05 0.13 0.61 -0.75 4.39 4.43 3iepA1 THR 156 HB 0.04 -0.02 0.17 -0.04 4.32 4.47 3iepA1 THR 156 HG23 0.02 -0.00 0.04 -0.04 1.22 1.24 3iepA1 ASP 157 H 0.06 0.11 0.13 -0.55 8.40 8.14 3iepA1 ASP 157 HA 0.11 0.08 0.55 -0.75 4.63 4.61 3iepA1 ASP 157 HB2 0.03 -0.05 0.02 -0.04 2.71 2.68 3iepA1 ASP 157 HB3 0.04 -0.03 -0.17 -0.04 2.70 2.50 3iepA1 TYR 158 H 0.21 0.76 0.14 -0.55 8.29 8.85 3iepA1 TYR 158 HA 0.04 0.10 0.82 -0.75 4.56 4.77 3iepA1 TYR 158 HB2 0.04 0.05 -0.17 -0.04 3.06 2.94 3iepA1 TYR 158 HB3 0.07 0.02 0.04 -0.04 2.98 3.08 3iepA1 TYR 158 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 3iepA1 TYR 158 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 3iepA1 GLN 159 H -0.21 0.19 0.06 -0.55 8.47 7.96 3iepA1 GLN 159 HA -0.17 0.06 0.31 -0.75 4.36 3.80 3iepA1 GLN 159 HB2 -0.20 0.11 -0.27 -0.04 2.15 1.75 3iepA1 GLN 159 HB3 -0.08 0.06 0.15 -0.04 2.02 2.11 3iepA1 GLN 159 HG2 -0.36 0.04 0.05 -0.04 2.40 2.08 3iepA1 GLN 159 HG3 -1.34 -0.09 -0.08 -0.04 2.39 0.84 3iepA1 GLN 159 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.85 3iepA1 GLN 159 HE22 -0.34 -0.01 -0.01 -0.04 7.69 7.29 3iepA1 GLY 160 H -0.07 0.01 -0.33 -0.55 8.43 7.49 3iepA1 GLY 160 HA2 -0.16 -0.02 0.22 -0.51 4.01 3.55 3iepA1 GLY 160 HA3 -0.32 0.16 0.42 -0.51 4.01 3.77 3iepA1 PHE 161 H 0.13 0.44 -0.44 -0.55 8.34 7.92 3iepA1 PHE 161 HA -0.01 0.23 0.96 -0.75 4.62 5.04 3iepA1 PHE 161 HB2 0.05 -0.03 0.02 -0.04 3.15 3.15 3iepA1 PHE 161 HB3 -0.02 0.19 0.06 -0.04 3.06 3.25 3iepA1 PHE 161 HD2 -0.02 0.09 0.01 -0.04 7.28 7.32 3iepA1 PHE 161 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 3iepA1 PHE 161 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.20 3iepA1 GLN 162 H 0.11 0.27 0.19 -0.55 8.47 8.49 3iepA1 GLN 162 HA 0.09 -0.06 0.54 -0.75 4.36 4.18 3iepA1 GLN 162 HB2 0.08 0.06 0.08 -0.04 2.15 2.32 3iepA1 GLN 162 HB3 0.13 0.02 -0.03 -0.04 2.02 2.09 3iepA1 GLN 162 HG2 0.06 -0.06 -0.07 -0.04 2.40 2.29 3iepA1 GLN 162 HG3 0.07 0.04 0.03 -0.04 2.39 2.49 3iepA1 GLN 162 HE21 0.02 0.13 -0.08 -0.04 6.97 6.99 3iepA1 GLN 162 HE22 0.04 -0.11 -0.14 -0.04 7.69 7.44 3iepA1 SER 163 H 0.11 0.04 0.01 -0.55 8.46 8.07 3iepA1 SER 163 HA 0.06 0.28 0.82 -0.75 4.49 4.90 3iepA1 SER 163 HB2 0.15 0.19 0.04 -0.04 3.95 4.29 3iepA1 SER 163 HB3 0.12 0.29 -0.27 -0.04 3.93 4.03 3iepA1 MET 164 H 0.08 0.37 0.19 -0.55 8.47 8.57 3iepA1 MET 164 HA 0.09 0.11 0.32 -0.75 4.52 4.29 3iepA1 MET 164 HB2 -0.17 0.02 0.13 -0.04 2.15 2.08 3iepA1 MET 164 HB3 -0.14 0.04 -0.02 -0.04 2.03 1.87 3iepA1 MET 164 HG2 0.23 0.03 -0.12 -0.04 2.63 2.73 3iepA1 MET 164 HG3 0.06 0.08 -0.04 -0.04 2.56 2.62 3iepA1 MET 164 HE3 -0.13 0.05 0.05 -0.04 2.10 2.03 3iepA1 TYR 165 H 0.21 0.15 -0.09 -0.55 8.29 8.01 3iepA1 TYR 165 HA 0.04 0.10 0.46 -0.75 4.56 4.39 3iepA1 TYR 165 HB2 0.03 0.17 0.20 -0.04 3.06 3.43 3iepA1 TYR 165 HB3 0.02 0.02 0.05 -0.04 2.98 3.04 3iepA1 TYR 165 HD2 0.01 0.07 0.11 -0.04 7.15 7.30 3iepA1 TYR 165 HE2 -0.01 0.02 0.01 -0.04 6.85 6.82 3iepA1 THR 166 H 0.17 0.07 -0.18 -0.55 8.28 7.79 3iepA1 THR 166 HA 0.07 0.12 0.45 -0.75 4.39 4.27 3iepA1 THR 166 HB 0.05 0.07 0.04 -0.04 4.32 4.45 3iepA1 THR 166 HG23 0.07 0.02 0.04 -0.04 1.22 1.31 3iepA1 PHE 167 H 0.21 0.47 -0.35 -0.55 8.34 8.12 3iepA1 PHE 167 HA 0.02 0.07 0.46 -0.75 4.62 4.42 3iepA1 PHE 167 HB2 -0.05 -0.04 -0.03 -0.04 3.15 2.99 3iepA1 PHE 167 HB3 -0.03 0.05 0.07 -0.04 3.06 3.11 3iepA1 PHE 167 HD2 -0.03 -0.02 -0.12 -0.04 7.28 7.08 3iepA1 PHE 167 HE2 -0.36 0.03 -0.16 -0.04 7.38 6.84 3iepA1 PHE 167 HZ -0.42 0.05 -0.22 -0.04 7.32 6.69 3iepA1 VAL 168 H 0.09 0.43 -0.20 -0.55 8.24 8.01 3iepA1 VAL 168 HA -0.23 0.05 0.36 -0.75 4.13 3.57 3iepA1 VAL 168 HB -0.03 0.10 0.20 -0.04 2.12 2.35 3iepA1 VAL 168 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 3iepA1 VAL 168 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.75 3iepA1 THR 169 H -0.02 0.43 -0.14 -0.55 8.28 8.00 3iepA1 THR 169 HA -0.04 0.02 0.37 -0.75 4.39 3.99 3iepA1 THR 169 HB -0.00 0.04 0.11 -0.04 4.32 4.43 3iepA1 THR 169 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 3iepA1 SER 170 H -0.14 0.36 -0.41 -0.55 8.46 7.73 3iepA1 SER 170 HA -0.19 -0.03 0.46 -0.75 4.49 3.97 3iepA1 SER 170 HB2 -0.42 0.19 0.09 -0.04 3.95 3.77 3iepA1 SER 170 HB3 -0.62 -0.04 0.02 -0.04 3.93 3.24 3iepA1 HIS 171 H -0.21 0.34 -0.38 -0.55 8.41 7.62 3iepA1 HIS 171 HA -0.12 0.23 1.02 -0.75 4.63 5.00 3iepA1 HIS 171 HB2 -0.46 -0.03 0.04 -0.04 3.26 2.76 3iepA1 HIS 171 HB3 -0.19 -0.02 0.05 -0.04 3.20 3.00 3iepA1 HIS 171 HD2 -0.03 0.04 -0.10 -0.04 6.97 6.84 3iepA1 HIS 171 HE1 0.12 -0.09 -0.06 -0.04 7.75 7.68 3iepA1 LEU 172 H -0.12 0.33 0.10 -0.55 8.37 8.13 3iepA1 LEU 172 HA -0.19 0.05 0.42 -0.75 4.35 3.88 3iepA1 LEU 172 HB2 -0.08 -0.02 0.07 -0.04 1.64 1.57 3iepA1 LEU 172 HB3 -0.08 0.05 -0.08 -0.04 1.64 1.49 3iepA1 LEU 172 HG -0.22 0.10 0.01 -0.04 1.64 1.50 3iepA1 LEU 172 HD13 -0.04 -0.05 -0.08 -0.04 0.93 0.72 3iepA1 LEU 172 HD23 -0.81 -0.01 -0.02 -0.04 0.89 0.02 3iepA1 PRO 173 HA 0.02 0.15 0.58 -0.51 4.44 4.68 3iepA1 PRO 173 HB2 0.10 0.12 -0.07 -0.04 2.28 2.38 3iepA1 PRO 173 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 3iepA1 PRO 173 HG2 0.24 -0.06 -0.01 -0.04 2.03 2.16 3iepA1 PRO 173 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 3iepA1 PRO 173 HD2 -0.16 -0.05 0.15 -0.04 3.68 3.59 3iepA1 PRO 173 HD3 -0.09 0.21 0.19 -0.04 3.65 3.92 3iepA1 PRO 174 HA 0.05 0.00 0.48 -0.51 4.44 4.46 3iepA1 PRO 174 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 3iepA1 PRO 174 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3iepA1 PRO 174 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 3iepA1 PRO 174 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 3iepA1 PRO 174 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 3iepA1 PRO 174 HD3 0.02 0.23 0.22 -0.04 3.65 4.08 3iepA1 GLY 175 H 0.07 0.11 0.16 -0.55 8.43 8.22 3iepA1 GLY 175 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 3iepA1 GLY 175 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 3iepA1 PHE 176 H 0.21 0.27 -0.32 -0.55 8.34 7.95 3iepA1 PHE 176 HA 0.05 0.03 0.26 -0.75 4.62 4.21 3iepA1 PHE 176 HB2 0.03 0.23 0.02 -0.04 3.15 3.38 3iepA1 PHE 176 HB3 0.02 -0.08 0.02 -0.04 3.06 2.98 3iepA1 PHE 176 HD2 0.04 -0.00 -0.12 -0.04 7.28 7.15 3iepA1 PHE 176 HE2 0.06 -0.01 -0.15 -0.04 7.38 7.24 3iepA1 PHE 176 HZ -0.17 0.05 -0.17 -0.04 7.32 6.99 3iepA1 ASN 177 H -0.59 0.20 0.13 -0.55 8.53 7.72 3iepA1 ASN 177 HA -0.18 0.16 0.96 -0.75 4.76 4.94 3iepA1 ASN 177 HB2 -0.07 0.19 -0.02 -0.04 2.88 2.94 3iepA1 ASN 177 HB3 -0.12 -0.01 0.17 -0.04 2.79 2.78 3iepA1 ASN 177 HD21 0.05 0.01 -0.03 -0.04 7.03 7.01 3iepA1 ASN 177 HD22 0.01 0.08 -0.02 -0.04 7.74 7.77 3iepA1 GLU 178 H -0.17 0.23 0.06 -0.55 8.60 8.18 3iepA1 GLU 178 HA -0.33 0.09 0.30 -0.75 4.29 3.60 3iepA1 GLU 178 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.94 3iepA1 GLU 178 HB3 -0.34 0.05 0.00 -0.04 1.99 1.67 3iepA1 GLU 178 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 3iepA1 GLU 178 HG3 0.14 0.03 -0.01 -0.04 2.34 2.46 3iepA1 TYR 179 H 0.16 0.02 -0.28 -0.55 8.29 7.65 3iepA1 TYR 179 HA 0.26 0.24 0.65 -0.75 4.56 4.96 3iepA1 TYR 179 HB2 0.04 -0.04 -0.00 -0.04 3.06 3.02 3iepA1 TYR 179 HB3 0.05 0.06 0.07 -0.04 2.98 3.12 3iepA1 TYR 179 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.11 3iepA1 TYR 179 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 3iepA1 ASP 180 H 0.01 0.18 -0.25 -0.55 8.40 7.79 3iepA1 ASP 180 HA 0.07 0.14 0.75 -0.75 4.63 4.83 3iepA1 ASP 180 HB2 -0.05 0.06 0.08 -0.04 2.71 2.76 3iepA1 ASP 180 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 3iepA1 PHE 181 H 0.11 0.10 -0.23 -0.55 8.34 7.77 3iepA1 PHE 181 HA 0.00 -0.03 0.36 -0.75 4.62 4.20 3iepA1 PHE 181 HB2 0.03 -0.06 0.03 -0.04 3.15 3.11 3iepA1 PHE 181 HB3 0.00 0.16 0.07 -0.04 3.06 3.25 3iepA1 PHE 181 HD2 0.08 -0.01 -0.18 -0.04 7.28 7.12 3iepA1 PHE 181 HE2 -0.12 -0.03 -0.15 -0.04 7.38 7.03 3iepA1 PHE 181 HZ 0.13 -0.01 -0.16 -0.04 7.32 7.23 3iepA1 VAL 182 H -0.63 0.13 0.12 -0.55 8.24 7.31 3iepA1 VAL 182 HA -0.41 0.19 0.80 -0.75 4.13 3.96 3iepA1 VAL 182 HB -0.27 -0.07 0.14 -0.04 2.12 1.88 3iepA1 VAL 182 HG13 -0.19 0.05 -0.02 -0.04 0.97 0.76 3iepA1 VAL 182 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.75 3iepA1 PRO 183 HA -0.29 0.09 0.54 -0.51 4.44 4.26 3iepA1 PRO 183 HB2 -0.05 0.07 -0.03 -0.04 2.28 2.22 3iepA1 PRO 183 HB3 -0.13 -0.03 0.07 -0.04 2.02 1.89 3iepA1 PRO 183 HG2 -0.23 -0.05 -0.02 -0.04 2.03 1.69 3iepA1 PRO 183 HG3 -0.54 0.02 0.01 -0.04 2.03 1.48 3iepA1 PRO 183 HD2 -0.39 0.06 0.14 -0.04 3.68 3.44 3iepA1 PRO 183 HD3 -1.13 0.20 0.10 -0.04 3.65 2.78 3iepA1 GLU 184 H 0.09 0.60 0.34 -0.55 8.60 9.09 3iepA1 GLU 184 HA -0.05 0.05 0.57 -0.75 4.29 4.11 3iepA1 GLU 184 HB2 0.40 -0.04 -0.04 -0.04 2.09 2.36 3iepA1 GLU 184 HB3 0.23 -0.01 -0.00 -0.04 1.99 2.17 3iepA1 GLU 184 HG2 0.13 0.04 0.19 -0.04 2.34 2.66 3iepA1 GLU 184 HG3 0.16 0.07 0.10 -0.04 2.34 2.63 3iepA1 SER 185 H -0.06 0.19 0.20 -0.55 8.46 8.24 3iepA1 SER 185 HA -0.44 0.04 0.81 -0.75 4.49 4.15 3iepA1 SER 185 HB2 -0.14 0.07 0.03 -0.04 3.95 3.87 3iepA1 SER 185 HB3 -0.09 0.02 0.15 -0.04 3.93 3.96 3iepA1 PHE 186 H -0.65 0.24 0.20 -0.55 8.34 7.58 3iepA1 PHE 186 HA -0.04 0.12 0.44 -0.75 4.62 4.38 3iepA1 PHE 186 HB2 -0.06 -0.04 0.08 -0.04 3.15 3.08 3iepA1 PHE 186 HB3 -0.05 0.16 0.05 -0.04 3.06 3.18 3iepA1 PHE 186 HD2 -0.12 0.05 -0.50 -0.04 7.28 6.66 3iepA1 PHE 186 HE2 -0.68 -0.02 -0.24 -0.04 7.38 6.39 3iepA1 PHE 186 HZ -0.26 0.09 -0.01 -0.04 7.32 7.10 3iepA1 ASP 187 H 0.15 0.20 0.13 -0.55 8.40 8.33 3iepA1 ASP 187 HA 0.03 0.07 0.61 -0.75 4.63 4.58 3iepA1 ASP 187 HB2 0.04 0.10 0.16 -0.04 2.71 2.97 3iepA1 ASP 187 HB3 0.06 0.03 0.20 -0.04 2.70 2.95 3iepA1 ARG 188 H 0.02 0.22 0.26 -0.55 8.46 8.40 3iepA1 ARG 188 HA 0.17 0.13 0.31 -0.75 4.34 4.20 3iepA1 ARG 188 HB2 0.09 -0.07 0.02 -0.04 1.90 1.90 3iepA1 ARG 188 HB3 0.01 0.03 0.04 -0.04 1.80 1.83 3iepA1 ARG 188 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 3iepA1 ARG 188 HG3 0.00 -0.08 0.01 -0.04 1.67 1.56 3iepA1 ARG 188 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.10 3iepA1 ARG 188 HD3 -0.02 -0.07 -0.09 -0.04 3.22 2.99 3iepA1 ASP 189 H 0.03 -0.00 -0.21 -0.55 8.40 7.67 3iepA1 ASP 189 HA 0.00 0.14 0.73 -0.75 4.63 4.75 3iepA1 ASP 189 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 3iepA1 ASP 189 HB3 -0.02 0.10 0.01 -0.04 2.70 2.75 3iepA1 LYS 190 H 0.03 -0.04 -0.13 -0.55 8.42 7.73 3iepA1 LYS 190 HA 0.01 0.21 0.70 -0.75 4.32 4.48 3iepA1 LYS 190 HB2 0.02 -0.02 0.02 -0.04 1.87 1.84 3iepA1 LYS 190 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 3iepA1 LYS 190 HG2 -0.00 0.07 -0.02 -0.04 1.46 1.46 3iepA1 LYS 190 HG3 0.00 -0.11 -0.02 -0.04 1.46 1.29 3iepA1 LYS 190 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 3iepA1 LYS 190 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 3iepA1 LYS 190 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 3iepA1 LYS 190 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3iepA1 THR 191 H 0.08 0.26 -0.08 -0.55 8.28 7.99 3iepA1 THR 191 HA -0.05 0.18 0.79 -0.75 4.39 4.56 3iepA1 THR 191 HB -0.00 -0.14 0.05 -0.04 4.32 4.19 3iepA1 THR 191 HG23 -0.70 0.04 -0.06 -0.04 1.22 0.46 3iepA1 ILE 192 H 0.00 0.24 0.12 -0.55 8.25 8.06 3iepA1 ILE 192 HA 0.08 -0.04 0.43 -0.75 4.18 3.91 3iepA1 ILE 192 HB 0.02 0.08 0.05 -0.04 1.89 2.00 3iepA1 ILE 192 HG12 0.02 -0.07 -0.21 -0.04 1.49 1.19 3iepA1 ILE 192 HG13 0.02 0.02 -0.23 -0.04 1.21 0.98 3iepA1 ILE 192 HG23 0.04 -0.02 -0.31 -0.04 0.93 0.59 3iepA1 ILE 192 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 3iepA1 ALA 193 H 0.06 0.51 0.32 -0.55 8.40 8.75 3iepA1 ALA 193 HA -0.01 0.14 0.62 -0.75 4.34 4.33 3iepA1 ALA 193 HB3 -0.28 -0.01 0.06 -0.04 1.41 1.13 3iepA1 LEU 194 H 0.05 0.40 0.30 -0.55 8.37 8.58 3iepA1 LEU 194 HA 0.03 0.36 1.07 -0.75 4.35 5.06 3iepA1 LEU 194 HB2 0.20 -0.05 0.08 -0.04 1.64 1.83 3iepA1 LEU 194 HB3 0.11 0.01 -0.13 -0.04 1.64 1.59 3iepA1 LEU 194 HG -0.04 -0.05 -0.09 -0.04 1.64 1.42 3iepA1 LEU 194 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.86 3iepA1 LEU 194 HD23 0.07 -0.01 -0.23 -0.04 0.89 0.67 3iepA1 ILE 195 H 0.05 0.79 0.27 -0.55 8.25 8.81 3iepA1 ILE 195 HA 0.07 0.31 0.88 -0.75 4.18 4.68 3iepA1 ILE 195 HB 0.05 0.01 0.06 -0.04 1.89 1.97 3iepA1 ILE 195 HG12 0.04 -0.04 -0.17 -0.04 1.49 1.29 3iepA1 ILE 195 HG13 0.04 -0.08 -0.46 -0.04 1.21 0.67 3iepA1 ILE 195 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.69 3iepA1 ILE 195 HD13 0.03 0.03 -0.16 -0.04 0.88 0.74 3iepA1 MET 196 H 0.09 0.55 0.26 -0.55 8.47 8.83 3iepA1 MET 196 HA 0.10 0.21 0.78 -0.75 4.52 4.85 3iepA1 MET 196 HB2 0.11 -0.02 0.05 -0.04 2.15 2.25 3iepA1 MET 196 HB3 0.10 -0.04 0.07 -0.04 2.03 2.11 3iepA1 MET 196 HG2 0.16 0.04 -0.11 -0.04 2.63 2.68 3iepA1 MET 196 HG3 0.24 -0.01 -0.01 -0.04 2.56 2.74 3iepA1 MET 196 HE3 0.07 -0.00 -0.20 -0.04 2.10 1.92 3iepA1 ASN 197 H 0.12 0.16 0.26 -0.55 8.53 8.52 3iepA1 ASN 197 HA 0.13 0.37 1.11 -0.75 4.76 5.62 3iepA1 ASN 197 HB2 0.18 -0.12 0.20 -0.04 2.88 3.09 3iepA1 ASN 197 HB3 0.20 0.09 0.11 -0.04 2.79 3.15 3iepA1 ASN 197 HD21 0.09 0.03 -0.16 -0.04 7.03 6.95 3iepA1 ASN 197 HD22 0.11 0.32 -0.15 -0.04 7.74 7.97 3iepA1 SER 198 H 0.12 0.63 0.32 -0.55 8.46 8.99 3iepA1 SER 198 HA 0.14 -0.03 0.63 -0.75 4.49 4.47 3iepA1 SER 198 HB2 0.07 -0.13 0.25 -0.04 3.95 4.09 3iepA1 SER 198 HB3 0.07 0.12 -0.02 -0.04 3.93 4.05 3iepA1 SER 199 H 0.11 0.08 0.10 -0.55 8.46 8.20 3iepA1 SER 199 HA 0.15 0.03 0.04 -0.75 4.49 3.96 3iepA1 SER 199 HB2 0.08 0.08 0.10 -0.04 3.95 4.16 3iepA1 SER 199 HB3 0.09 -0.00 0.10 -0.04 3.93 4.08 3iepA1 LEU 204 HA -0.04 -0.10 0.35 -0.75 4.35 3.81 3iepA1 LEU 204 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.57 3iepA1 LEU 204 HB3 -0.05 0.13 -0.05 -0.04 1.64 1.63 3iepA1 LEU 204 HG -0.04 -0.04 0.04 -0.04 1.64 1.56 3iepA1 LEU 204 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 3iepA1 LEU 204 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 3iepA1 PRO 205 HA 0.01 -0.02 0.33 -0.51 4.44 4.25 3iepA1 PRO 205 HB2 0.04 -0.04 0.05 -0.04 2.28 2.29 3iepA1 PRO 205 HB3 0.11 0.28 0.20 -0.04 2.02 2.57 3iepA1 PRO 205 HG2 -0.03 -0.10 0.14 -0.04 2.03 2.00 3iepA1 PRO 205 HG3 0.07 0.06 0.19 -0.04 2.03 2.30 3iepA1 PRO 205 HD2 -0.09 0.02 0.24 -0.04 3.68 3.81 3iepA1 PRO 205 HD3 -0.03 0.10 0.31 -0.04 3.65 3.99 3iepA1 LYS 206 H -0.02 -0.01 0.17 -0.55 8.42 8.00 3iepA1 LYS 206 HA -0.04 0.24 0.74 -0.75 4.32 4.51 3iepA1 LYS 206 HB2 -0.24 -0.11 -0.02 -0.04 1.87 1.46 3iepA1 LYS 206 HB3 -0.18 0.02 0.07 -0.04 1.79 1.65 3iepA1 LYS 206 HG2 -0.26 0.05 -0.02 -0.04 1.46 1.19 3iepA1 LYS 206 HG3 -0.20 0.14 -0.13 -0.04 1.46 1.23 3iepA1 LYS 206 HD2 -0.69 -0.07 -0.03 -0.04 1.69 0.85 3iepA1 LYS 206 HD3 -1.56 -0.04 -0.03 -0.04 1.68 0.00 3iepA1 LYS 206 HE2 -0.33 -0.05 -0.01 -0.04 2.99 2.56 3iepA1 LYS 206 HE3 -0.24 0.04 -0.02 -0.04 2.99 2.73 3iepA1 GLY 207 H 0.07 0.22 0.14 -0.55 8.43 8.31 3iepA1 GLY 207 HA2 0.11 0.25 0.76 -0.51 4.01 4.61 3iepA1 GLY 207 HA3 0.09 0.08 0.26 -0.51 4.01 3.93 3iepA1 VAL 208 H 0.12 0.81 0.27 -0.55 8.24 8.89 3iepA1 VAL 208 HA 0.11 0.13 0.84 -0.75 4.13 4.45 3iepA1 VAL 208 HB 0.10 -0.02 0.11 -0.04 2.12 2.27 3iepA1 VAL 208 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 3iepA1 VAL 208 HG23 0.19 -0.03 -0.24 -0.04 0.95 0.83 3iepA1 ALA 209 H 0.03 0.64 0.29 -0.55 8.40 8.81 3iepA1 ALA 209 HA 0.04 0.18 0.82 -0.75 4.34 4.62 3iepA1 ALA 209 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 3iepA1 LEU 210 H 0.04 0.70 0.38 -0.55 8.37 8.95 3iepA1 LEU 210 HA -0.01 0.17 1.00 -0.75 4.35 4.75 3iepA1 LEU 210 HB2 0.09 -0.08 0.25 -0.04 1.64 1.86 3iepA1 LEU 210 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 3iepA1 LEU 210 HG 0.06 0.07 -0.25 -0.04 1.64 1.48 3iepA1 LEU 210 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 3iepA1 LEU 210 HD23 -0.05 0.04 -0.12 -0.04 0.89 0.72 3iepA1 PRO 211 HA 0.08 0.16 0.41 -0.51 4.44 4.58 3iepA1 PRO 211 HB2 0.01 -0.16 0.07 -0.04 2.28 2.15 3iepA1 PRO 211 HB3 0.04 0.19 -0.00 -0.04 2.02 2.20 3iepA1 PRO 211 HG2 -0.02 0.11 0.10 -0.04 2.03 2.18 3iepA1 PRO 211 HG3 0.00 0.11 0.02 -0.04 2.03 2.12 3iepA1 PRO 211 HD2 -0.03 0.19 0.24 -0.04 3.68 4.05 3iepA1 PRO 211 HD3 -0.01 0.12 0.04 -0.04 3.65 3.76 3iepA1 HIS 212 H 0.29 0.65 0.34 -0.55 8.41 9.14 3iepA1 HIS 212 HA 0.07 -0.01 0.44 -0.75 4.63 4.37 3iepA1 HIS 212 HB2 0.17 0.12 0.32 -0.04 3.26 3.83 3iepA1 HIS 212 HB3 0.11 -0.20 0.18 -0.04 3.20 3.24 3iepA1 HIS 212 HD2 0.11 0.21 -0.44 -0.04 6.97 6.81 3iepA1 HIS 212 HE1 0.40 0.19 0.15 -0.04 7.75 8.45 3iepA1 ARG 213 H 0.06 0.56 -0.13 -0.55 8.46 8.39 3iepA1 ARG 213 HA -0.05 -0.00 0.28 -0.75 4.34 3.81 3iepA1 ARG 213 HB2 -0.03 -0.10 -0.09 -0.04 1.90 1.64 3iepA1 ARG 213 HB3 -0.06 0.08 0.05 -0.04 1.80 1.83 3iepA1 ARG 213 HG2 -0.15 0.06 -0.18 -0.04 1.67 1.35 3iepA1 ARG 213 HG3 -0.12 -0.05 -0.01 -0.04 1.67 1.45 3iepA1 ARG 213 HD2 -0.15 -0.02 0.00 -0.04 3.22 3.01 3iepA1 ARG 213 HD3 -0.09 -0.10 -0.01 -0.04 3.22 2.98 3iepA1 THR 214 H -0.08 0.37 -0.22 -0.55 8.28 7.80 3iepA1 THR 214 HA -0.15 0.18 0.42 -0.75 4.39 4.08 3iepA1 THR 214 HB -0.16 -0.01 0.12 -0.04 4.32 4.23 3iepA1 THR 214 HG23 -0.08 0.07 -0.02 -0.04 1.22 1.15 3iepA1 ALA 215 H -0.17 0.26 -0.15 -0.55 8.40 7.80 3iepA1 ALA 215 HA -0.35 0.04 0.58 -0.75 4.34 3.86 3iepA1 ALA 215 HB3 -0.18 0.01 0.06 -0.04 1.41 1.26 3iepA1 CYS 216 H -0.27 0.50 -0.05 -0.55 8.50 8.13 3iepA1 CYS 216 HA -0.38 0.00 0.41 -0.75 4.58 3.87 3iepA1 CYS 216 HB2 -0.14 0.10 0.07 -0.04 2.97 2.96 3iepA1 CYS 216 HB3 -0.08 0.07 -0.05 -0.04 2.97 2.87 3iepA1 VAL 217 H -0.27 0.51 -0.24 -0.55 8.24 7.69 3iepA1 VAL 217 HA -0.27 0.04 0.52 -0.75 4.13 3.66 3iepA1 VAL 217 HB -0.22 0.11 0.05 -0.04 2.12 2.02 3iepA1 VAL 217 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 3iepA1 VAL 217 HG23 -0.39 0.03 -0.03 -0.04 0.95 0.52 3iepA1 ARG 218 H -0.30 0.43 -0.15 -0.55 8.46 7.89 3iepA1 ARG 218 HA -0.14 0.02 0.40 -0.75 4.34 3.86 3iepA1 ARG 218 HB2 -0.18 -0.00 0.11 -0.04 1.90 1.78 3iepA1 ARG 218 HB3 -0.22 0.15 0.22 -0.04 1.80 1.90 3iepA1 ARG 218 HG2 0.22 -0.06 -0.02 -0.04 1.67 1.77 3iepA1 ARG 218 HG3 0.23 0.01 -0.26 -0.04 1.67 1.60 3iepA1 ARG 218 HD2 0.12 0.04 0.03 -0.04 3.22 3.37 3iepA1 ARG 218 HD3 0.06 -0.13 -0.07 -0.04 3.22 3.04 3iepA1 PHE 219 H -0.21 0.49 -0.30 -0.55 8.34 7.76 3iepA1 PHE 219 HA 0.02 -0.01 0.34 -0.75 4.62 4.22 3iepA1 PHE 219 HB2 0.01 0.16 0.05 -0.04 3.15 3.33 3iepA1 PHE 219 HB3 0.02 -0.02 0.02 -0.04 3.06 3.05 3iepA1 PHE 219 HD2 0.04 -0.03 -0.14 -0.04 7.28 7.11 3iepA1 PHE 219 HE2 0.10 -0.05 -0.09 -0.04 7.38 7.30 3iepA1 PHE 219 HZ 0.09 -0.08 -0.11 -0.04 7.32 7.18 3iepA1 SER 220 H 0.04 0.35 -0.37 -0.55 8.46 7.93 3iepA1 SER 220 HA 0.21 0.07 0.56 -0.75 4.49 4.57 3iepA1 SER 220 HB2 0.16 -0.04 0.09 -0.04 3.95 4.12 3iepA1 SER 220 HB3 0.05 0.17 0.21 -0.04 3.93 4.32 3iepA1 HIS 221 H -0.10 0.49 -0.03 -0.55 8.41 8.22 3iepA1 HIS 221 HA 0.17 -0.07 0.36 -0.75 4.63 4.34 3iepA1 HIS 221 HB2 0.10 0.07 0.10 -0.04 3.26 3.49 3iepA1 HIS 221 HB3 0.12 0.05 -0.05 -0.04 3.20 3.28 3iepA1 HIS 221 HD2 0.10 -0.10 -0.08 -0.04 6.97 6.85 3iepA1 HIS 221 HE1 0.03 -0.05 -0.09 -0.04 7.75 7.60 3iepA1 ALA 222 H 0.21 0.56 -0.21 -0.55 8.40 8.41 3iepA1 ALA 222 HA 0.17 -0.01 0.21 -0.75 4.34 3.96 3iepA1 ALA 222 HB3 0.10 -0.00 0.03 -0.04 1.41 1.50 3iepA1 ARG 223 H 0.18 0.31 -0.36 -0.55 8.46 8.04 3iepA1 ARG 223 HA 0.13 0.21 0.61 -0.75 4.34 4.54 3iepA1 ARG 223 HB2 0.22 0.07 0.01 -0.04 1.90 2.16 3iepA1 ARG 223 HB3 0.17 -0.10 0.08 -0.04 1.80 1.91 3iepA1 ARG 223 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.56 3iepA1 ARG 223 HG3 0.05 0.03 -0.01 -0.04 1.67 1.70 3iepA1 ARG 223 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.05 3iepA1 ARG 223 HD3 -0.05 -0.00 -0.05 -0.04 3.22 3.08 3iepA1 ASP 224 H 0.24 0.36 -0.43 -0.55 8.40 8.03 3iepA1 ASP 224 HA 0.19 0.01 0.51 -0.75 4.63 4.59 3iepA1 ASP 224 HB2 0.29 0.25 0.16 -0.04 2.71 3.37 3iepA1 ASP 224 HB3 0.27 -0.04 0.09 -0.04 2.70 2.97 3iepA1 PRO 225 HA -0.04 0.10 0.21 -0.51 4.44 4.21 3iepA1 PRO 225 HB2 -0.28 0.03 0.01 -0.04 2.28 2.00 3iepA1 PRO 225 HB3 -0.25 0.03 0.10 -0.04 2.02 1.86 3iepA1 PRO 225 HG2 -0.73 -0.01 0.09 -0.04 2.03 1.35 3iepA1 PRO 225 HG3 -1.18 0.05 0.10 -0.04 2.03 0.95 3iepA1 PRO 225 HD2 -0.16 -0.05 0.27 -0.04 3.68 3.70 3iepA1 PRO 225 HD3 -0.17 0.29 0.25 -0.04 3.65 3.98 3iepA1 ILE 226 H -0.03 -0.01 -0.27 -0.55 8.25 7.39 3iepA1 ILE 226 HA -0.16 0.21 0.89 -0.75 4.18 4.36 3iepA1 ILE 226 HB -0.08 -0.03 0.06 -0.04 1.89 1.80 3iepA1 ILE 226 HG12 -0.09 -0.08 -0.06 -0.04 1.49 1.21 3iepA1 ILE 226 HG13 -0.06 0.02 -0.01 -0.04 1.21 1.12 3iepA1 ILE 226 HG23 -0.74 0.02 -0.10 -0.04 0.93 0.07 3iepA1 ILE 226 HD13 -0.11 0.04 -0.09 -0.04 0.88 0.68 3iepA1 PHE 227 H 0.16 -0.01 -0.09 -0.55 8.34 7.85 3iepA1 PHE 227 HA -0.00 0.19 0.60 -0.75 4.62 4.66 3iepA1 PHE 227 HB2 0.01 -0.04 0.07 -0.04 3.15 3.15 3iepA1 PHE 227 HB3 -0.10 -0.00 0.09 -0.04 3.06 3.01 3iepA1 PHE 227 HD2 -0.05 -0.05 -0.07 -0.04 7.28 7.07 3iepA1 PHE 227 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 3iepA1 PHE 227 HZ -0.06 0.01 -0.05 -0.04 7.32 7.19 3iepA1 GLY 228 H 0.10 0.17 -0.44 -0.55 8.43 7.71 3iepA1 GLY 228 HA2 0.17 -0.01 0.64 -0.51 4.01 4.30 3iepA1 GLY 228 HA3 0.19 0.20 0.23 -0.51 4.01 4.12 3iepA1 ASN 229 H 0.21 0.69 0.16 -0.55 8.53 9.04 3iepA1 ASN 229 HA 0.13 0.12 0.87 -0.75 4.76 5.13 3iepA1 ASN 229 HB2 0.48 0.02 0.02 -0.04 2.88 3.37 3iepA1 ASN 229 HB3 0.21 0.03 -0.03 -0.04 2.79 2.96 3iepA1 ASN 229 HD21 0.15 -0.10 -0.13 -0.04 7.03 6.91 3iepA1 ASN 229 HD22 0.11 0.04 -0.02 -0.04 7.74 7.83 3iepA1 GLN 230 H 0.07 0.09 0.05 -0.55 8.47 8.13 3iepA1 GLN 230 HA 0.10 0.10 0.42 -0.75 4.36 4.22 3iepA1 GLN 230 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 3iepA1 GLN 230 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 3iepA1 GLN 230 HG2 0.02 0.04 -0.23 -0.04 2.40 2.19 3iepA1 GLN 230 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 3iepA1 GLN 230 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.85 3iepA1 GLN 230 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 3iepA1 ILE 231 H 0.13 0.12 0.15 -0.55 8.25 8.09 3iepA1 ILE 231 HA 0.32 0.13 0.65 -0.75 4.18 4.52 3iepA1 ILE 231 HB 0.07 -0.08 0.22 -0.04 1.89 2.05 3iepA1 ILE 231 HG12 -0.11 0.06 0.07 -0.04 1.49 1.47 3iepA1 ILE 231 HG13 0.05 0.03 0.11 -0.04 1.21 1.36 3iepA1 ILE 231 HG23 0.04 0.03 -0.08 -0.04 0.93 0.89 3iepA1 ILE 231 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.82 3iepA1 ILE 232 H 0.20 0.31 0.19 -0.55 8.25 8.39 3iepA1 ILE 232 HA 0.03 0.13 0.78 -0.75 4.18 4.36 3iepA1 ILE 232 HB -0.07 -0.00 0.05 -0.04 1.89 1.84 3iepA1 ILE 232 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.35 3iepA1 ILE 232 HG13 0.02 -0.07 -0.71 -0.04 1.21 0.41 3iepA1 ILE 232 HG23 -0.05 0.04 -0.07 -0.04 0.93 0.81 3iepA1 ILE 232 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.71 3iepA1 PRO 233 HA -0.01 0.06 0.38 -0.51 4.44 4.37 3iepA1 PRO 233 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 3iepA1 PRO 233 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3iepA1 PRO 233 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 3iepA1 PRO 233 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3iepA1 PRO 233 HD2 -0.01 0.09 0.17 -0.04 3.68 3.88 3iepA1 PRO 233 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 3iepA1 ASP 234 H -0.04 0.14 0.20 -0.55 8.40 8.15 3iepA1 ASP 234 HA -0.05 -0.01 0.34 -0.75 4.63 4.16 3iepA1 ASP 234 HB2 -0.05 0.19 -0.11 -0.04 2.71 2.70 3iepA1 ASP 234 HB3 -0.05 0.00 0.20 -0.04 2.70 2.81 3iepA1 THR 235 H -0.13 0.23 -0.25 -0.55 8.28 7.58 3iepA1 THR 235 HA -0.27 0.12 0.80 -0.75 4.39 4.28 3iepA1 THR 235 HB -1.02 -0.05 0.12 -0.04 4.32 3.33 3iepA1 THR 235 HG23 -0.89 -0.02 -0.08 -0.04 1.22 0.19 3iepA1 ALA 236 H -0.24 0.23 0.31 -0.55 8.40 8.16 3iepA1 ALA 236 HA -0.22 0.24 1.07 -0.75 4.34 4.68 3iepA1 ALA 236 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.26 3iepA1 ILE 237 H -0.24 0.69 0.40 -0.55 8.25 8.55 3iepA1 ILE 237 HA -0.23 0.28 1.00 -0.75 4.18 4.49 3iepA1 ILE 237 HB -0.43 -0.03 0.04 -0.04 1.89 1.43 3iepA1 ILE 237 HG12 -0.74 -0.02 -0.13 -0.04 1.49 0.55 3iepA1 ILE 237 HG13 -0.38 0.06 -0.14 -0.04 1.21 0.70 3iepA1 ILE 237 HG23 -0.21 -0.02 -0.25 -0.04 0.93 0.40 3iepA1 ILE 237 HD13 -0.65 -0.00 -0.26 -0.04 0.88 -0.07 3iepA1 LEU 238 H -0.13 0.68 0.42 -0.55 8.37 8.79 3iepA1 LEU 238 HA -0.11 0.30 1.09 -0.75 4.35 4.88 3iepA1 LEU 238 HB2 -0.20 0.06 -0.03 -0.04 1.64 1.43 3iepA1 LEU 238 HB3 -0.21 -0.03 0.18 -0.04 1.64 1.53 3iepA1 LEU 238 HG -0.05 -0.10 -0.27 -0.04 1.64 1.18 3iepA1 LEU 238 HD13 -0.11 0.04 -0.16 -0.04 0.93 0.66 3iepA1 LEU 238 HD23 -0.84 -0.03 -0.07 -0.04 0.89 -0.09 3iepA1 SER 239 H 0.01 0.85 0.28 -0.55 8.46 9.06 3iepA1 SER 239 HA 0.05 0.12 1.15 -0.75 4.49 5.05 3iepA1 SER 239 HB2 0.12 0.06 -0.11 -0.04 3.95 3.98 3iepA1 SER 239 HB3 0.21 0.04 0.08 -0.04 3.93 4.22 3iepA1 VAL 240 H 0.07 0.44 0.24 -0.55 8.24 8.45 3iepA1 VAL 240 HA 0.04 0.20 0.89 -0.75 4.13 4.50 3iepA1 VAL 240 HB 0.09 0.04 0.10 -0.04 2.12 2.30 3iepA1 VAL 240 HG13 0.16 -0.04 0.00 -0.04 0.97 1.05 3iepA1 VAL 240 HG23 0.38 0.02 -0.14 -0.04 0.95 1.17 3iepA1 VAL 241 H -0.03 0.09 -0.07 -0.55 8.24 7.68 3iepA1 VAL 241 HA -0.05 0.09 0.42 -0.75 4.13 3.84 3iepA1 VAL 241 HB -0.04 -0.02 -0.05 -0.04 2.12 1.97 3iepA1 VAL 241 HG13 -0.09 0.02 -0.30 -0.04 0.97 0.57 3iepA1 VAL 241 HG23 -0.28 0.01 -0.20 -0.04 0.95 0.44 3iepA1 PRO 242 HA -0.31 0.07 0.46 -0.51 4.44 4.15 3iepA1 PRO 242 HB2 -0.75 -0.08 0.08 -0.04 2.28 1.49 3iepA1 PRO 242 HB3 -0.43 0.04 0.13 -0.04 2.02 1.72 3iepA1 PRO 242 HG2 -0.20 0.03 0.12 -0.04 2.03 1.93 3iepA1 PRO 242 HG3 -0.11 0.09 0.12 -0.04 2.03 2.08 3iepA1 PRO 242 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 3iepA1 PRO 242 HD3 -0.08 0.22 0.25 -0.04 3.65 4.00 3iepA1 PHE 243 H -0.40 0.15 0.17 -0.55 8.34 7.71 3iepA1 PHE 243 HA -0.19 0.10 0.24 -0.75 4.62 4.02 3iepA1 PHE 243 HB2 -1.41 -0.04 0.01 -0.04 3.15 1.67 3iepA1 PHE 243 HB3 -1.30 0.08 -0.08 -0.04 3.06 1.72 3iepA1 PHE 243 HD2 -0.35 -0.06 -0.10 -0.04 7.28 6.73 3iepA1 PHE 243 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 3iepA1 PHE 243 HZ 0.19 0.05 -0.09 -0.04 7.32 7.44 3iepA1 HIS 244 H -0.39 -0.05 -0.31 -0.55 8.41 7.11 3iepA1 HIS 244 HA 0.16 0.21 0.47 -0.75 4.63 4.72 3iepA1 HIS 244 HB2 0.07 0.06 -0.17 -0.04 3.26 3.18 3iepA1 HIS 244 HB3 0.19 0.05 -0.06 -0.04 3.20 3.34 3iepA1 HIS 244 HD2 -0.01 0.10 0.04 -0.04 6.97 7.06 3iepA1 HIS 244 HE1 -0.06 0.05 -0.03 -0.04 7.75 7.67 3iepA1 HIS 245 H -0.08 0.22 -0.42 -0.55 8.41 7.58 3iepA1 HIS 245 HA 0.13 0.23 0.78 -0.75 4.63 5.01 3iepA1 HIS 245 HB2 0.02 0.00 -0.01 -0.04 3.26 3.23 3iepA1 HIS 245 HB3 -0.07 0.07 0.09 -0.04 3.20 3.24 3iepA1 HIS 245 HD2 0.11 0.10 0.04 -0.04 6.97 7.18 3iepA1 HIS 245 HE1 0.11 0.05 -0.01 -0.04 7.75 7.86 3iepA1 GLY 246 H -0.62 0.17 0.11 -0.55 8.43 7.55 3iepA1 GLY 246 HA2 0.19 0.13 0.26 -0.51 4.01 4.09 3iepA1 GLY 246 HA3 0.02 0.17 0.29 -0.51 4.01 3.98 3iepA1 PHE 247 H 0.32 0.03 -0.22 -0.55 8.34 7.92 3iepA1 PHE 247 HA 0.13 0.08 0.38 -0.75 4.62 4.46 3iepA1 PHE 247 HB2 0.25 -0.02 0.05 -0.04 3.15 3.39 3iepA1 PHE 247 HB3 0.26 -0.08 0.02 -0.04 3.06 3.22 3iepA1 PHE 247 HD2 0.10 -0.03 -0.06 -0.04 7.28 7.25 3iepA1 PHE 247 HE2 0.12 0.15 -0.19 -0.04 7.38 7.42 3iepA1 PHE 247 HZ 0.13 0.16 -0.38 -0.04 7.32 7.19 3iepA1 GLY 248 H 0.22 0.09 -0.20 -0.55 8.43 8.00 3iepA1 GLY 248 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 3iepA1 GLY 248 HA3 0.13 0.14 -0.04 -0.51 4.01 3.73 3iepA1 MET 249 H 0.06 0.60 -0.21 -0.55 8.47 8.38 3iepA1 MET 249 HA 0.10 0.02 0.36 -0.75 4.52 4.24 3iepA1 MET 249 HB2 -0.09 0.19 -0.04 -0.04 2.15 2.17 3iepA1 MET 249 HB3 -0.25 -0.05 -0.03 -0.04 2.03 1.67 3iepA1 MET 249 HG2 -0.62 -0.00 -0.12 -0.04 2.63 1.85 3iepA1 MET 249 HG3 -1.33 -0.01 -0.30 -0.04 2.56 0.88 3iepA1 MET 249 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.99 3iepA1 PHE 250 H 0.13 0.59 -0.11 -0.55 8.34 8.40 3iepA1 PHE 250 HA 0.07 0.06 0.26 -0.75 4.62 4.25 3iepA1 PHE 250 HB2 0.06 0.15 0.08 -0.04 3.15 3.40 3iepA1 PHE 250 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.05 3iepA1 PHE 250 HD2 0.03 0.03 0.01 -0.04 7.28 7.31 3iepA1 PHE 250 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 3iepA1 PHE 250 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 3iepA1 THR 251 H 0.07 0.44 -0.15 -0.55 8.28 8.09 3iepA1 THR 251 HA -0.21 0.13 0.60 -0.75 4.39 4.16 3iepA1 THR 251 HB -0.41 -0.01 -0.10 -0.04 4.32 3.76 3iepA1 THR 251 HG23 0.18 -0.00 -0.03 -0.04 1.22 1.32 3iepA1 THR 252 H -0.19 0.47 -0.26 -0.55 8.28 7.75 3iepA1 THR 252 HA -0.16 0.02 0.26 -0.75 4.39 3.76 3iepA1 THR 252 HB -0.61 0.12 0.11 -0.04 4.32 3.90 3iepA1 THR 252 HG23 -0.84 -0.03 -0.13 -0.04 1.22 0.18 3iepA1 LEU 253 H -0.21 0.57 -0.07 -0.55 8.37 8.11 3iepA1 LEU 253 HA -0.25 -0.00 0.43 -0.75 4.35 3.77 3iepA1 LEU 253 HB2 0.22 0.05 0.02 -0.04 1.64 1.90 3iepA1 LEU 253 HB3 0.17 -0.02 -0.04 -0.04 1.64 1.71 3iepA1 LEU 253 HG 0.01 0.21 0.06 -0.04 1.64 1.87 3iepA1 LEU 253 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 3iepA1 LEU 253 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.84 3iepA1 GLY 254 H -0.08 0.34 -0.45 -0.55 8.43 7.69 3iepA1 GLY 254 HA2 -0.16 0.02 0.37 -0.51 4.01 3.74 3iepA1 GLY 254 HA3 -0.07 0.12 0.21 -0.51 4.01 3.76 3iepA1 TYR 255 H -0.33 0.49 -0.14 -0.55 8.29 7.76 3iepA1 TYR 255 HA -0.33 0.08 0.49 -0.75 4.56 4.04 3iepA1 TYR 255 HB2 -0.20 0.08 0.06 -0.04 3.06 2.96 3iepA1 TYR 255 HB3 -0.04 -0.04 -0.12 -0.04 2.98 2.74 3iepA1 TYR 255 HD2 0.04 -0.02 -0.15 -0.04 7.15 6.99 3iepA1 TYR 255 HE2 0.08 -0.04 -0.17 -0.04 6.85 6.68 3iepA1 LEU 256 H -0.18 0.52 -0.20 -0.55 8.37 7.96 3iepA1 LEU 256 HA -0.00 0.08 0.57 -0.75 4.35 4.24 3iepA1 LEU 256 HB2 -0.17 0.12 0.13 -0.04 1.64 1.69 3iepA1 LEU 256 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 3iepA1 LEU 256 HG -0.40 0.14 0.00 -0.04 1.64 1.34 3iepA1 LEU 256 HD13 -0.27 -0.05 -0.09 -0.04 0.93 0.47 3iepA1 LEU 256 HD23 -0.56 -0.00 -0.04 -0.04 0.89 0.25 3iepA1 ILE 257 H -0.24 0.47 -0.11 -0.55 8.25 7.83 3iepA1 ILE 257 HA -0.09 -0.03 0.44 -0.75 4.18 3.74 3iepA1 ILE 257 HB -0.31 0.14 0.19 -0.04 1.89 1.87 3iepA1 ILE 257 HG12 -0.71 0.02 0.02 -0.04 1.49 0.77 3iepA1 ILE 257 HG13 -1.35 -0.06 -0.04 -0.04 1.21 -0.29 3iepA1 ILE 257 HG23 -0.12 0.00 -0.16 -0.04 0.93 0.62 3iepA1 ILE 257 HD13 -0.25 -0.03 -0.14 -0.04 0.88 0.43 3iepA1 CYS 258 H -0.30 0.36 -0.39 -0.55 8.50 7.63 3iepA1 CYS 258 HA -0.24 0.08 0.54 -0.75 4.58 4.21 3iepA1 CYS 258 HB2 -1.31 -0.01 0.08 -0.04 2.97 1.69 3iepA1 CYS 258 HB3 -1.52 -0.06 0.06 -0.04 2.97 1.40 3iepA1 GLY 259 H -0.36 0.31 -0.39 -0.55 8.43 7.43 3iepA1 GLY 259 HA2 -1.51 -0.03 0.27 -0.51 4.01 2.22 3iepA1 GLY 259 HA3 -1.54 0.02 0.36 -0.51 4.01 2.34 3iepA1 PHE 260 H -0.30 0.37 -0.15 -0.55 8.34 7.71 3iepA1 PHE 260 HA -0.17 0.11 0.44 -0.75 4.62 4.25 3iepA1 PHE 260 HB2 -0.17 -0.10 -0.12 -0.04 3.15 2.72 3iepA1 PHE 260 HB3 -0.24 -0.01 -0.09 -0.04 3.06 2.68 3iepA1 PHE 260 HD2 -0.21 -0.04 -0.17 -0.04 7.28 6.82 3iepA1 PHE 260 HE2 0.02 -0.06 -0.02 -0.04 7.38 7.28 3iepA1 PHE 260 HZ 0.01 0.18 -0.22 -0.04 7.32 7.25 3iepA1 ARG 261 H -0.05 0.66 0.34 -0.55 8.46 8.86 3iepA1 ARG 261 HA -0.11 0.33 0.77 -0.75 4.34 4.57 3iepA1 ARG 261 HB2 -0.05 0.03 0.06 -0.04 1.90 1.90 3iepA1 ARG 261 HB3 -0.11 0.01 0.20 -0.04 1.80 1.86 3iepA1 ARG 261 HG2 -0.16 -0.11 -0.51 -0.04 1.67 0.86 3iepA1 ARG 261 HG3 -0.09 -0.07 -0.32 -0.04 1.67 1.15 3iepA1 ARG 261 HD2 -0.05 0.05 -0.07 -0.04 3.22 3.11 3iepA1 ARG 261 HD3 -0.10 0.04 -0.09 -0.04 3.22 3.02 3iepA1 VAL 262 H -0.37 0.80 0.13 -0.55 8.24 8.25 3iepA1 VAL 262 HA -0.19 0.12 0.86 -0.75 4.13 4.16 3iepA1 VAL 262 HB -0.80 0.01 0.25 -0.04 2.12 1.54 3iepA1 VAL 262 HG13 0.08 -0.05 -0.17 -0.04 0.97 0.80 3iepA1 VAL 262 HG23 -0.32 0.04 -0.15 -0.04 0.95 0.49 3iepA1 VAL 263 H -0.15 0.83 0.38 -0.55 8.24 8.75 3iepA1 VAL 263 HA -0.14 0.08 0.88 -0.75 4.13 4.20 3iepA1 VAL 263 HB -0.20 0.05 0.21 -0.04 2.12 2.14 3iepA1 VAL 263 HG13 -0.39 -0.04 -0.13 -0.04 0.97 0.37 3iepA1 VAL 263 HG23 -0.40 0.02 -0.10 -0.04 0.95 0.43 3iepA1 LEU 264 H 0.02 0.74 0.45 -0.55 8.37 9.04 3iepA1 LEU 264 HA 0.05 0.35 1.22 -0.75 4.35 5.22 3iepA1 LEU 264 HB2 0.02 0.03 -0.03 -0.04 1.64 1.61 3iepA1 LEU 264 HB3 0.35 0.06 -0.11 -0.04 1.64 1.89 3iepA1 LEU 264 HG 0.13 0.22 0.11 -0.04 1.64 2.06 3iepA1 LEU 264 HD13 0.14 -0.06 -0.47 -0.04 0.93 0.50 3iepA1 LEU 264 HD23 0.27 -0.03 -0.31 -0.04 0.89 0.78 3iepA1 MET 265 H -0.01 0.63 0.30 -0.55 8.47 8.85 3iepA1 MET 265 HA -0.08 -0.00 0.67 -0.75 4.52 4.36 3iepA1 MET 265 HB2 0.05 0.04 0.03 -0.04 2.15 2.22 3iepA1 MET 265 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 3iepA1 MET 265 HG2 -0.42 -0.03 0.01 -0.04 2.63 2.15 3iepA1 MET 265 HG3 -0.12 0.04 -0.40 -0.04 2.56 2.04 3iepA1 MET 265 HE3 -0.10 -0.00 0.05 -0.04 2.10 2.01 3iepA1 TYR 266 H -0.19 0.11 0.14 -0.55 8.29 7.79 3iepA1 TYR 266 HA -0.09 0.20 0.93 -0.75 4.56 4.84 3iepA1 TYR 266 HB2 -0.09 -0.08 0.19 -0.04 3.06 3.04 3iepA1 TYR 266 HB3 -0.09 0.23 0.10 -0.04 2.98 3.18 3iepA1 TYR 266 HD2 -0.08 0.05 -0.16 -0.04 7.15 6.92 3iepA1 TYR 266 HE2 -0.16 -0.01 -0.01 -0.04 6.85 6.62 3iepA1 ARG 267 H -0.01 0.13 0.05 -0.55 8.46 8.08 3iepA1 ARG 267 HA 0.05 0.15 0.70 -0.75 4.34 4.49 3iepA1 ARG 267 HB2 0.05 0.05 -0.06 -0.04 1.90 1.90 3iepA1 ARG 267 HB3 -0.18 -0.06 0.04 -0.04 1.80 1.56 3iepA1 ARG 267 HG2 -0.01 0.12 -0.33 -0.04 1.67 1.42 3iepA1 ARG 267 HG3 0.03 0.00 0.05 -0.04 1.67 1.70 3iepA1 ARG 267 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 3iepA1 ARG 267 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 3iepA1 PHE 268 H 0.13 0.15 0.07 -0.55 8.34 8.14 3iepA1 PHE 268 HA -0.05 0.08 0.54 -0.75 4.62 4.45 3iepA1 PHE 268 HB2 -0.13 0.03 0.06 -0.04 3.15 3.06 3iepA1 PHE 268 HB3 -0.17 0.00 0.12 -0.04 3.06 2.97 3iepA1 PHE 268 HD2 -0.30 0.00 -0.11 -0.04 7.28 6.84 3iepA1 PHE 268 HE2 -1.03 0.03 -0.11 -0.04 7.38 6.23 3iepA1 PHE 268 HZ -0.91 0.04 -0.13 -0.04 7.32 6.28 3iepA1 GLU 269 H -0.62 0.25 0.21 -0.55 8.60 7.90 3iepA1 GLU 269 HA -0.49 0.19 0.49 -0.75 4.29 3.72 3iepA1 GLU 269 HB2 -0.19 -0.14 0.04 -0.04 2.09 1.76 3iepA1 GLU 269 HB3 -0.16 -0.00 0.09 -0.04 1.99 1.88 3iepA1 GLU 269 HG2 -0.10 0.16 -0.17 -0.04 2.34 2.19 3iepA1 GLU 269 HG3 -0.10 0.06 -0.37 -0.04 2.34 1.90 3iepA1 GLU 270 H -0.28 0.21 0.09 -0.55 8.60 8.08 3iepA1 GLU 270 HA -0.14 0.11 0.23 -0.75 4.29 3.73 3iepA1 GLU 270 HB2 0.26 0.05 0.08 -0.04 2.09 2.44 3iepA1 GLU 270 HB3 0.10 -0.01 0.14 -0.04 1.99 2.18 3iepA1 GLU 270 HG2 0.21 0.02 -0.22 -0.04 2.34 2.31 3iepA1 GLU 270 HG3 0.39 0.04 -0.01 -0.04 2.34 2.72 3iepA1 GLU 271 H -0.01 0.09 -0.02 -0.55 8.60 8.11 3iepA1 GLU 271 HA 0.07 0.14 0.36 -0.75 4.29 4.11 3iepA1 GLU 271 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 3iepA1 GLU 271 HB3 0.11 0.10 0.01 -0.04 1.99 2.16 3iepA1 GLU 271 HG2 0.13 0.08 0.01 -0.04 2.34 2.52 3iepA1 GLU 271 HG3 0.06 -0.13 0.07 -0.04 2.34 2.31 3iepA1 LEU 272 H -0.06 0.04 -0.18 -0.55 8.37 7.62 3iepA1 LEU 272 HA -0.05 0.12 0.42 -0.75 4.35 4.09 3iepA1 LEU 272 HB2 -0.07 0.01 0.07 -0.04 1.64 1.60 3iepA1 LEU 272 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.50 3iepA1 LEU 272 HG -0.18 -0.01 -0.22 -0.04 1.64 1.19 3iepA1 LEU 272 HD13 -0.09 0.04 -0.00 -0.04 0.93 0.84 3iepA1 LEU 272 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.46 3iepA1 PHE 273 H -0.00 0.44 -0.25 -0.55 8.34 7.97 3iepA1 PHE 273 HA -0.07 0.02 0.34 -0.75 4.62 4.16 3iepA1 PHE 273 HB2 -0.12 -0.06 0.09 -0.04 3.15 3.02 3iepA1 PHE 273 HB3 0.09 0.11 0.12 -0.04 3.06 3.35 3iepA1 PHE 273 HD2 0.17 -0.02 -0.15 -0.04 7.28 7.24 3iepA1 PHE 273 HE2 -0.16 0.04 -0.13 -0.04 7.38 7.09 3iepA1 PHE 273 HZ -0.17 0.03 -0.14 -0.04 7.32 7.00 3iepA1 LEU 274 H 0.09 0.49 -0.03 -0.55 8.37 8.37 3iepA1 LEU 274 HA -0.17 0.07 0.42 -0.75 4.35 3.93 3iepA1 LEU 274 HB2 -0.67 0.00 0.09 -0.04 1.64 1.01 3iepA1 LEU 274 HB3 -0.92 0.06 -0.04 -0.04 1.64 0.69 3iepA1 LEU 274 HG 0.37 0.06 0.06 -0.04 1.64 2.09 3iepA1 LEU 274 HD13 0.16 -0.02 -0.20 -0.04 0.93 0.84 3iepA1 LEU 274 HD23 0.25 0.02 -0.06 -0.04 0.89 1.05 3iepA1 ARG 275 H -0.23 0.63 -0.10 -0.55 8.46 8.21 3iepA1 ARG 275 HA 0.03 0.04 0.43 -0.75 4.34 4.10 3iepA1 ARG 275 HB2 0.14 -0.00 0.08 -0.04 1.90 2.09 3iepA1 ARG 275 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 3iepA1 ARG 275 HG2 -0.03 -0.00 -0.10 -0.04 1.67 1.50 3iepA1 ARG 275 HG3 0.12 0.00 0.06 -0.04 1.67 1.81 3iepA1 ARG 275 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3iepA1 ARG 275 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 3iepA1 SER 276 H -0.13 0.59 -0.22 -0.55 8.46 8.16 3iepA1 SER 276 HA -0.09 0.01 0.57 -0.75 4.49 4.22 3iepA1 SER 276 HB2 -0.17 0.10 0.15 -0.04 3.95 3.99 3iepA1 SER 276 HB3 0.10 -0.07 -0.04 -0.04 3.93 3.88 3iepA1 LEU 277 H -0.30 0.54 -0.08 -0.55 8.37 7.99 3iepA1 LEU 277 HA -0.17 -0.04 0.36 -0.75 4.35 3.75 3iepA1 LEU 277 HB2 -0.18 0.15 0.11 -0.04 1.64 1.67 3iepA1 LEU 277 HB3 -0.12 0.05 -0.08 -0.04 1.64 1.45 3iepA1 LEU 277 HG -0.77 0.09 0.00 -0.04 1.64 0.92 3iepA1 LEU 277 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3iepA1 LEU 277 HD23 -0.35 -0.02 -0.08 -0.04 0.89 0.41 3iepA1 GLN 278 H -0.08 0.38 -0.28 -0.55 8.47 7.94 3iepA1 GLN 278 HA 0.00 0.20 0.61 -0.75 4.36 4.42 3iepA1 GLN 278 HB2 0.13 -0.06 0.05 -0.04 2.15 2.23 3iepA1 GLN 278 HB3 0.07 0.02 0.23 -0.04 2.02 2.29 3iepA1 GLN 278 HG2 0.01 0.02 -0.22 -0.04 2.40 2.17 3iepA1 GLN 278 HG3 0.04 0.08 0.14 -0.04 2.39 2.61 3iepA1 GLN 278 HE21 0.05 -0.03 0.05 -0.04 6.97 7.00 3iepA1 GLN 278 HE22 0.03 0.04 0.03 -0.04 7.69 7.75 3iepA1 ASP 279 H -0.12 0.72 0.08 -0.55 8.40 8.54 3iepA1 ASP 279 HA -0.11 0.05 0.15 -0.75 4.63 3.97 3iepA1 ASP 279 HB2 -0.41 0.02 0.12 -0.04 2.71 2.40 3iepA1 ASP 279 HB3 -0.32 -0.05 0.05 -0.04 2.70 2.34 3iepA1 TYR 280 H -0.08 0.56 -0.15 -0.55 8.29 8.06 3iepA1 TYR 280 HA -0.05 0.12 0.71 -0.75 4.56 4.59 3iepA1 TYR 280 HB2 -0.10 0.11 -0.03 -0.04 3.06 3.00 3iepA1 TYR 280 HB3 -0.08 -0.03 0.05 -0.04 2.98 2.87 3iepA1 TYR 280 HD2 -0.08 0.05 -0.03 -0.04 7.15 7.05 3iepA1 TYR 280 HE2 -0.05 -0.03 -0.07 -0.04 6.85 6.65 3iepA1 LYS 281 H -0.02 0.31 -0.64 -0.55 8.42 7.51 3iepA1 LYS 281 HA -0.02 0.09 0.30 -0.75 4.32 3.93 3iepA1 LYS 281 HB2 -0.02 0.07 -0.09 -0.04 1.87 1.79 3iepA1 LYS 281 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.82 3iepA1 LYS 281 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.36 3iepA1 LYS 281 HG3 -0.02 0.13 -0.08 -0.04 1.46 1.45 3iepA1 LYS 281 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 3iepA1 LYS 281 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 3iepA1 LYS 281 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 3iepA1 LYS 281 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.92 3iepA1 ILE 282 H -0.04 0.31 -0.15 -0.55 8.25 7.82 3iepA1 ILE 282 HA -0.10 0.08 0.25 -0.75 4.18 3.66 3iepA1 ILE 282 HB -0.12 -0.02 0.03 -0.04 1.89 1.73 3iepA1 ILE 282 HG12 -0.04 0.11 -0.14 -0.04 1.49 1.37 3iepA1 ILE 282 HG13 -0.15 -0.14 -0.21 -0.04 1.21 0.66 3iepA1 ILE 282 HG23 -0.15 -0.03 -0.26 -0.04 0.93 0.46 3iepA1 ILE 282 HD13 -0.09 0.02 -0.41 -0.04 0.88 0.35 3iepA1 GLN 283 H -0.14 0.50 0.44 -0.55 8.47 8.73 3iepA1 GLN 283 HA -0.05 0.45 0.83 -0.75 4.36 4.84 3iepA1 GLN 283 HB2 -0.20 -0.00 0.30 -0.04 2.15 2.20 3iepA1 GLN 283 HB3 -0.12 -0.07 0.12 -0.04 2.02 1.91 3iepA1 GLN 283 HG2 -0.15 -0.05 0.12 -0.04 2.40 2.27 3iepA1 GLN 283 HG3 -0.09 0.20 0.16 -0.04 2.39 2.63 3iepA1 GLN 283 HE21 -0.10 0.10 0.11 -0.04 6.97 7.05 3iepA1 GLN 283 HE22 -0.09 -0.07 0.06 -0.04 7.69 7.55 3iepA1 SER 284 H -0.14 0.26 0.24 -0.55 8.46 8.28 3iepA1 SER 284 HA -0.05 0.30 1.04 -0.75 4.49 5.02 3iepA1 SER 284 HB2 -0.07 0.06 -0.28 -0.04 3.95 3.62 3iepA1 SER 284 HB3 -0.16 -0.06 0.05 -0.04 3.93 3.72 3iepA1 ALA 285 H -0.07 0.71 0.39 -0.55 8.40 8.89 3iepA1 ALA 285 HA -0.05 0.19 1.19 -0.75 4.34 4.92 3iepA1 ALA 285 HB3 -0.08 -0.00 0.02 -0.04 1.41 1.31 3iepA1 LEU 286 H 0.05 0.66 0.38 -0.55 8.37 8.92 3iepA1 LEU 286 HA 0.16 0.34 1.14 -0.75 4.35 5.23 3iepA1 LEU 286 HB2 -0.07 -0.25 0.18 -0.04 1.64 1.46 3iepA1 LEU 286 HB3 -0.27 0.01 -0.08 -0.04 1.64 1.26 3iepA1 LEU 286 HG 0.05 0.06 -0.11 -0.04 1.64 1.59 3iepA1 LEU 286 HD13 -0.29 -0.02 -0.15 -0.04 0.93 0.42 3iepA1 LEU 286 HD23 0.21 0.02 -0.35 -0.04 0.89 0.72 3iepA1 LEU 287 H 0.22 0.54 0.23 -0.55 8.37 8.81 3iepA1 LEU 287 HA 0.01 0.05 0.95 -0.75 4.35 4.60 3iepA1 LEU 287 HB2 -0.37 0.05 -0.03 -0.04 1.64 1.26 3iepA1 LEU 287 HB3 -0.24 -0.01 -0.10 -0.04 1.64 1.25 3iepA1 LEU 287 HG -0.22 0.03 -0.31 -0.04 1.64 1.09 3iepA1 LEU 287 HD13 -0.76 0.01 -0.23 -0.04 0.93 -0.10 3iepA1 LEU 287 HD23 -0.23 0.01 -0.17 -0.04 0.89 0.45 3iepA1 VAL 288 H 0.04 0.08 0.06 -0.55 8.24 7.86 3iepA1 VAL 288 HA 0.21 0.15 0.60 -0.75 4.13 4.33 3iepA1 VAL 288 HB 0.02 0.04 0.14 -0.04 2.12 2.28 3iepA1 VAL 288 HG13 -0.00 0.02 0.06 -0.04 0.97 1.00 3iepA1 VAL 288 HG23 -0.07 -0.05 -0.04 -0.04 0.95 0.75 3iepA1 PRO 289 HA 0.29 0.16 0.33 -0.51 4.44 4.71 3iepA1 PRO 289 HB2 0.05 -0.02 0.06 -0.04 2.28 2.34 3iepA1 PRO 289 HB3 0.03 0.12 0.02 -0.04 2.02 2.15 3iepA1 PRO 289 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3iepA1 PRO 289 HG3 0.03 0.15 0.09 -0.04 2.03 2.26 3iepA1 PRO 289 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 3iepA1 PRO 289 HD3 0.11 0.15 0.29 -0.04 3.65 4.16 3iepA1 THR 290 H 0.04 0.14 -0.11 -0.55 8.28 7.81 3iepA1 THR 290 HA 0.06 0.12 0.51 -0.75 4.39 4.33 3iepA1 THR 290 HB 0.00 0.04 0.09 -0.04 4.32 4.41 3iepA1 THR 290 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 3iepA1 LEU 291 H -0.00 0.26 -0.48 -0.55 8.37 7.61 3iepA1 LEU 291 HA -0.25 0.06 0.55 -0.75 4.35 3.96 3iepA1 LEU 291 HB2 -0.17 0.23 0.02 -0.04 1.64 1.67 3iepA1 LEU 291 HB3 -0.34 0.02 0.01 -0.04 1.64 1.30 3iepA1 LEU 291 HG -0.27 -0.09 -0.05 -0.04 1.64 1.19 3iepA1 LEU 291 HD13 -0.36 -0.03 0.01 -0.04 0.93 0.51 3iepA1 LEU 291 HD23 -1.08 0.01 -0.06 -0.04 0.89 -0.29 3iepA1 PHE 292 H 0.27 0.32 -0.32 -0.55 8.34 8.06 3iepA1 PHE 292 HA 0.17 0.11 0.46 -0.75 4.62 4.62 3iepA1 PHE 292 HB2 0.05 0.22 0.12 -0.04 3.15 3.50 3iepA1 PHE 292 HB3 0.07 -0.02 -0.14 -0.04 3.06 2.92 3iepA1 PHE 292 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 3iepA1 PHE 292 HE2 0.05 0.13 -0.13 -0.04 7.38 7.39 3iepA1 PHE 292 HZ 0.05 0.00 -0.44 -0.04 7.32 6.89 3iepA1 SER 293 H 0.17 0.21 -0.14 -0.55 8.46 8.15 3iepA1 SER 293 HA 0.10 0.07 0.43 -0.75 4.49 4.33 3iepA1 SER 293 HB2 0.06 0.07 -0.01 -0.04 3.95 4.03 3iepA1 SER 293 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 3iepA1 PHE 294 H 0.11 0.28 -0.37 -0.55 8.34 7.82 3iepA1 PHE 294 HA -0.11 0.04 0.38 -0.75 4.62 4.17 3iepA1 PHE 294 HB2 -0.26 0.00 0.10 -0.04 3.15 2.95 3iepA1 PHE 294 HB3 -0.43 0.12 0.15 -0.04 3.06 2.85 3iepA1 PHE 294 HD2 -0.79 0.06 -0.14 -0.04 7.28 6.37 3iepA1 PHE 294 HE2 -0.27 -0.01 -0.05 -0.04 7.38 7.01 3iepA1 PHE 294 HZ -0.03 -0.08 -0.02 -0.04 7.32 7.15 3iepA1 PHE 295 H 0.19 0.60 -0.12 -0.55 8.34 8.46 3iepA1 PHE 295 HA -0.04 -0.06 0.45 -0.75 4.62 4.22 3iepA1 PHE 295 HB2 0.09 0.09 0.12 -0.04 3.15 3.41 3iepA1 PHE 295 HB3 0.25 0.07 0.03 -0.04 3.06 3.37 3iepA1 PHE 295 HD2 -0.01 0.06 -0.02 -0.04 7.28 7.27 3iepA1 PHE 295 HE2 -0.18 -0.05 -0.06 -0.04 7.38 7.04 3iepA1 PHE 295 HZ 0.05 -0.05 -0.07 -0.04 7.32 7.20 3iepA1 ALA 296 H 0.11 0.40 -0.37 -0.55 8.40 7.99 3iepA1 ALA 296 HA 0.06 0.11 0.42 -0.75 4.34 4.18 3iepA1 ALA 296 HB3 0.06 0.01 0.08 -0.04 1.41 1.51 3iepA1 LYS 297 H -0.16 0.41 -0.39 -0.55 8.42 7.72 3iepA1 LYS 297 HA -0.09 0.13 0.66 -0.75 4.32 4.26 3iepA1 LYS 297 HB2 -0.36 0.13 0.11 -0.04 1.87 1.71 3iepA1 LYS 297 HB3 -0.18 -0.11 0.06 -0.04 1.79 1.52 3iepA1 LYS 297 HG2 -0.07 -0.05 -0.02 -0.04 1.46 1.28 3iepA1 LYS 297 HG3 -0.08 0.04 -0.08 -0.04 1.46 1.30 3iepA1 LYS 297 HD2 -0.15 0.01 -0.00 -0.04 1.69 1.51 3iepA1 LYS 297 HD3 -0.09 -0.07 -0.01 -0.04 1.68 1.46 3iepA1 LYS 297 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3iepA1 LYS 297 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.88 3iepA1 SER 298 H -0.20 0.20 -0.16 -0.55 8.46 7.76 3iepA1 SER 298 HA -0.22 -0.06 0.35 -0.75 4.49 3.81 3iepA1 SER 298 HB2 -0.28 -0.02 0.07 -0.04 3.95 3.68 3iepA1 SER 298 HB3 0.09 0.23 0.15 -0.04 3.93 4.35 3iepA1 THR 299 H -0.04 0.06 0.21 -0.55 8.28 7.97 3iepA1 THR 299 HA -0.03 0.32 0.91 -0.75 4.39 4.85 3iepA1 THR 299 HB -0.01 0.01 0.18 -0.04 4.32 4.46 3iepA1 THR 299 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.16 3iepA1 LEU 300 H 0.05 0.07 0.02 -0.55 8.37 7.97 3iepA1 LEU 300 HA 0.08 0.20 0.44 -0.75 4.35 4.31 3iepA1 LEU 300 HB2 0.15 -0.05 0.07 -0.04 1.64 1.77 3iepA1 LEU 300 HB3 0.28 0.04 -0.01 -0.04 1.64 1.92 3iepA1 LEU 300 HG 0.08 -0.03 -0.01 -0.04 1.64 1.64 3iepA1 LEU 300 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 3iepA1 LEU 300 HD23 0.07 0.03 -0.01 -0.04 0.89 0.94 3iepA1 ILE 301 H 0.02 0.11 -0.38 -0.55 8.25 7.45 3iepA1 ILE 301 HA 0.09 -0.00 0.19 -0.75 4.18 3.70 3iepA1 ILE 301 HB -0.18 0.09 -0.01 -0.04 1.89 1.75 3iepA1 ILE 301 HG12 -0.36 -0.03 -0.04 -0.04 1.49 1.01 3iepA1 ILE 301 HG13 -0.04 -0.25 -0.06 -0.04 1.21 0.82 3iepA1 ILE 301 HG23 -0.35 0.05 -0.14 -0.04 0.93 0.46 3iepA1 ILE 301 HD13 -0.67 0.05 -0.09 -0.04 0.88 0.14 3iepA1 ASP 302 H 0.05 0.12 -0.37 -0.55 8.40 7.65 3iepA1 ASP 302 HA 0.11 0.18 0.25 -0.75 4.63 4.42 3iepA1 ASP 302 HB2 0.04 -0.00 0.02 -0.04 2.71 2.72 3iepA1 ASP 302 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 3iepA1 LYS 303 H 0.10 0.43 -0.40 -0.55 8.42 7.99 3iepA1 LYS 303 HA -0.07 0.12 0.73 -0.75 4.32 4.35 3iepA1 LYS 303 HB2 -0.15 0.09 0.07 -0.04 1.87 1.84 3iepA1 LYS 303 HB3 -0.25 -0.07 0.14 -0.04 1.79 1.57 3iepA1 LYS 303 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 3iepA1 LYS 303 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 3iepA1 LYS 303 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 3iepA1 LYS 303 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.59 3iepA1 LYS 303 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3iepA1 LYS 303 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3iepA1 TYR 304 H 0.20 0.47 -0.24 -0.55 8.29 8.17 3iepA1 TYR 304 HA 0.01 0.13 0.93 -0.75 4.56 4.87 3iepA1 TYR 304 HB2 0.04 0.12 -0.03 -0.04 3.06 3.15 3iepA1 TYR 304 HB3 0.02 0.01 -0.10 -0.04 2.98 2.87 3iepA1 TYR 304 HD2 0.02 0.10 -0.11 -0.04 7.15 7.13 3iepA1 TYR 304 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.70 3iepA1 ASP 305 H 0.11 0.13 0.11 -0.55 8.40 8.20 3iepA1 ASP 305 HA 0.06 0.16 0.82 -0.75 4.63 4.91 3iepA1 ASP 305 HB2 0.02 0.03 0.08 -0.04 2.71 2.79 3iepA1 ASP 305 HB3 0.03 -0.00 0.23 -0.04 2.70 2.91 3iepA1 LEU 306 H 0.08 0.30 0.10 -0.55 8.37 8.31 3iepA1 LEU 306 HA 0.05 0.18 0.72 -0.75 4.35 4.55 3iepA1 LEU 306 HB2 0.15 0.12 0.07 -0.04 1.64 1.94 3iepA1 LEU 306 HB3 0.12 0.01 0.13 -0.04 1.64 1.86 3iepA1 LEU 306 HG 0.16 0.13 -0.28 -0.04 1.64 1.62 3iepA1 LEU 306 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.08 3iepA1 LEU 306 HD23 0.05 0.01 -0.33 -0.04 0.89 0.59 3iepA1 SER 307 H 0.03 0.11 -0.22 -0.55 8.46 7.83 3iepA1 SER 307 HA 0.04 0.20 0.23 -0.75 4.49 4.20 3iepA1 SER 307 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 3iepA1 SER 307 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 3iepA1 ASN 308 H 0.01 0.02 -0.29 -0.55 8.53 7.72 3iepA1 ASN 308 HA -0.00 0.15 0.80 -0.75 4.76 4.95 3iepA1 ASN 308 HB2 -0.02 0.04 -0.19 -0.04 2.88 2.66 3iepA1 ASN 308 HB3 -0.03 0.05 -0.02 -0.04 2.79 2.75 3iepA1 ASN 308 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 3iepA1 ASN 308 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 3iepA1 LEU 309 H 0.02 0.27 -0.31 -0.55 8.37 7.80 3iepA1 LEU 309 HA -0.02 0.10 0.54 -0.75 4.35 4.22 3iepA1 LEU 309 HB2 -0.01 -0.10 0.05 -0.04 1.64 1.54 3iepA1 LEU 309 HB3 0.04 0.17 0.15 -0.04 1.64 1.95 3iepA1 LEU 309 HG -0.07 -0.01 -0.34 -0.04 1.64 1.18 3iepA1 LEU 309 HD13 -0.12 -0.02 -0.25 -0.04 0.93 0.50 3iepA1 LEU 309 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 3iepA1 HIS 310 H 0.06 0.54 0.48 -0.55 8.41 8.95 3iepA1 HIS 310 HA -0.01 0.14 0.82 -0.75 4.63 4.82 3iepA1 HIS 310 HB2 -0.03 0.02 0.05 -0.04 3.26 3.26 3iepA1 HIS 310 HB3 -0.05 0.10 0.26 -0.04 3.20 3.46 3iepA1 HIS 310 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.79 3iepA1 HIS 310 HE1 -0.01 -0.05 0.04 -0.04 7.75 7.69 3iepA1 GLU 311 H -0.03 0.34 0.35 -0.55 8.60 8.71 3iepA1 GLU 311 HA -0.15 0.17 0.80 -0.75 4.29 4.35 3iepA1 GLU 311 HB2 -0.14 0.03 0.09 -0.04 2.09 2.03 3iepA1 GLU 311 HB3 -0.08 0.02 -0.31 -0.04 1.99 1.58 3iepA1 GLU 311 HG2 0.02 -0.14 -0.10 -0.04 2.34 2.09 3iepA1 GLU 311 HG3 0.03 -0.06 -0.35 -0.04 2.34 1.91 3iepA1 ILE 312 H -0.05 0.28 0.24 -0.55 8.25 8.17 3iepA1 ILE 312 HA -0.06 0.25 1.02 -0.75 4.18 4.64 3iepA1 ILE 312 HB -0.05 0.00 0.06 -0.04 1.89 1.87 3iepA1 ILE 312 HG12 -0.39 0.00 -0.03 -0.04 1.49 1.03 3iepA1 ILE 312 HG13 -0.32 0.04 -0.34 -0.04 1.21 0.55 3iepA1 ILE 312 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 3iepA1 ILE 312 HD13 -1.15 -0.00 -0.14 -0.04 0.88 -0.45 3iepA1 ALA 313 H 0.14 0.60 0.36 -0.55 8.40 8.95 3iepA1 ALA 313 HA 0.16 0.40 1.00 -0.75 4.34 5.14 3iepA1 ALA 313 HB3 0.23 -0.01 -0.02 -0.04 1.41 1.56 3iepA1 SER 314 H 0.11 0.43 0.24 -0.55 8.46 8.70 3iepA1 SER 314 HA 0.38 0.20 0.89 -0.75 4.49 5.20 3iepA1 SER 314 HB2 -0.19 0.04 0.10 -0.04 3.95 3.86 3iepA1 SER 314 HB3 -0.37 -0.06 0.01 -0.04 3.93 3.47 3iepA1 GLY 315 H -0.04 0.22 0.04 -0.55 8.43 8.11 3iepA1 GLY 315 HA2 -0.16 0.14 0.19 -0.51 4.01 3.67 3iepA1 GLY 315 HA3 -1.22 -0.07 0.18 -0.51 4.01 2.38 3iepA1 GLY 316 H -0.57 0.06 0.08 -0.55 8.43 7.46 3iepA1 GLY 316 HA2 -0.22 -0.01 0.06 -0.51 4.01 3.33 3iepA1 GLY 316 HA3 -0.21 -0.03 0.14 -0.51 4.01 3.40 3iepA1 ALA 317 H -0.31 0.28 -0.25 -0.55 8.40 7.57 3iepA1 ALA 317 HA -0.11 0.14 0.41 -0.75 4.34 4.02 3iepA1 ALA 317 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.36 3iepA1 PRO 318 HA -0.03 0.14 0.43 -0.51 4.44 4.46 3iepA1 PRO 318 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 3iepA1 PRO 318 HB3 0.18 0.06 0.07 -0.04 2.02 2.29 3iepA1 PRO 318 HG2 0.08 -0.02 0.13 -0.04 2.03 2.18 3iepA1 PRO 318 HG3 0.17 0.06 0.15 -0.04 2.03 2.37 3iepA1 PRO 318 HD2 -0.01 0.01 0.15 -0.04 3.68 3.79 3iepA1 PRO 318 HD3 -0.04 0.11 0.30 -0.04 3.65 3.98 3iepA1 LEU 319 H -0.12 0.20 0.18 -0.55 8.37 8.08 3iepA1 LEU 319 HA -0.12 0.03 0.56 -0.75 4.35 4.07 3iepA1 LEU 319 HB2 -0.18 0.05 0.03 -0.04 1.64 1.49 3iepA1 LEU 319 HB3 -0.18 -0.00 -0.07 -0.04 1.64 1.35 3iepA1 LEU 319 HG -0.49 0.12 0.03 -0.04 1.64 1.25 3iepA1 LEU 319 HD13 -0.98 -0.00 -0.08 -0.04 0.93 -0.17 3iepA1 LEU 319 HD23 -0.48 -0.02 -0.08 -0.04 0.89 0.27 3iepA1 SER 320 H -0.03 0.08 0.17 -0.55 8.46 8.13 3iepA1 SER 320 HA 0.01 0.17 0.60 -0.75 4.49 4.51 3iepA1 SER 320 HB2 0.02 0.05 0.16 -0.04 3.95 4.13 3iepA1 SER 320 HB3 0.01 0.10 0.18 -0.04 3.93 4.18 3iepA1 LYS 321 H 0.03 0.20 0.22 -0.55 8.42 8.30 3iepA1 LYS 321 HA 0.02 0.15 0.38 -0.75 4.32 4.11 3iepA1 LYS 321 HB2 0.06 0.11 0.20 -0.04 1.87 2.20 3iepA1 LYS 321 HB3 0.04 -0.05 0.15 -0.04 1.79 1.89 3iepA1 LYS 321 HG2 0.04 0.01 -0.09 -0.04 1.46 1.37 3iepA1 LYS 321 HG3 0.05 0.00 0.12 -0.04 1.46 1.59 3iepA1 LYS 321 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 3iepA1 LYS 321 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 3iepA1 LYS 321 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 3iepA1 LYS 321 HE3 0.04 0.04 -0.09 -0.04 2.99 2.95 3iepA1 GLU 322 H 0.02 0.03 -0.20 -0.55 8.60 7.91 3iepA1 GLU 322 HA 0.03 0.15 0.37 -0.75 4.29 4.08 3iepA1 VAL 323 H 0.03 0.03 -0.15 -0.55 8.24 7.60 3iepA1 VAL 323 HA 0.07 0.10 0.41 -0.75 4.13 3.95 3iepA1 VAL 323 HB 0.02 -0.00 0.06 -0.04 2.12 2.17 3iepA1 VAL 323 HG13 0.16 0.01 -0.25 -0.04 0.97 0.85 3iepA1 VAL 323 HG23 0.05 -0.01 0.02 -0.04 0.95 0.97 3iepA1 GLY 324 H 0.00 0.53 -0.24 -0.55 8.43 8.17 3iepA1 GLY 324 HA2 0.06 -0.01 0.31 -0.51 4.01 3.86 3iepA1 GLY 324 HA3 -0.01 0.11 0.22 -0.51 4.01 3.81 3iepA1 GLU 325 H 0.04 0.45 -0.14 -0.55 8.60 8.39 3iepA1 GLU 325 HA 0.04 0.09 0.56 -0.75 4.29 4.23 3iepA1 GLU 325 HB2 0.03 0.06 0.21 -0.04 2.09 2.35 3iepA1 GLU 325 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 3iepA1 GLU 325 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 3iepA1 GLU 325 HG3 0.03 -0.01 0.10 -0.04 2.34 2.41 3iepA1 ALA 326 H 0.06 0.49 -0.14 -0.55 8.40 8.26 3iepA1 ALA 326 HA 0.04 0.03 0.45 -0.75 4.34 4.11 3iepA1 ALA 326 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 3iepA1 VAL 327 H 0.14 0.51 -0.15 -0.55 8.24 8.20 3iepA1 VAL 327 HA 0.19 0.08 0.41 -0.75 4.13 4.05 3iepA1 VAL 327 HB 0.32 0.05 0.05 -0.04 2.12 2.50 3iepA1 VAL 327 HG13 0.26 -0.02 -0.22 -0.04 0.97 0.95 3iepA1 VAL 327 HG23 0.31 -0.04 -0.07 -0.04 0.95 1.11 3iepA1 ALA 328 H 0.13 0.55 -0.14 -0.55 8.40 8.39 3iepA1 ALA 328 HA 0.11 0.01 0.30 -0.75 4.34 4.01 3iepA1 ALA 328 HB3 0.06 0.06 -0.09 -0.04 1.41 1.40 3iepA1 LYS 329 H 0.05 0.55 -0.16 -0.55 8.42 8.30 3iepA1 LYS 329 HA 0.01 0.03 0.40 -0.75 4.32 4.01 3iepA1 LYS 329 HB2 0.02 0.12 0.16 -0.04 1.87 2.13 3iepA1 LYS 329 HB3 -0.00 0.08 0.14 -0.04 1.79 1.97 3iepA1 LYS 329 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 3iepA1 LYS 329 HG3 0.03 -0.02 0.02 -0.04 1.46 1.44 3iepA1 LYS 329 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3iepA1 LYS 329 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3iepA1 LYS 329 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 3iepA1 LYS 329 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3iepA1 ARG 330 H -0.02 0.59 -0.09 -0.55 8.46 8.38 3iepA1 ARG 330 HA -0.22 -0.05 0.31 -0.75 4.34 3.62 3iepA1 ARG 330 HB2 -0.14 0.06 0.08 -0.04 1.90 1.86 3iepA1 ARG 330 HB3 -0.32 -0.14 0.02 -0.04 1.80 1.32 3iepA1 ARG 330 HG2 -0.04 0.09 0.15 -0.04 1.67 1.83 3iepA1 ARG 330 HG3 -0.02 0.02 0.04 -0.04 1.67 1.68 3iepA1 ARG 330 HD2 -0.11 -0.03 0.06 -0.04 3.22 3.10 3iepA1 ARG 330 HD3 -0.08 -0.11 0.06 -0.04 3.22 3.04 3iepA1 PHE 331 H 0.05 0.46 -0.50 -0.55 8.34 7.79 3iepA1 PHE 331 HA -0.13 0.05 0.62 -0.75 4.62 4.40 3iepA1 PHE 331 HB2 -0.06 0.10 0.00 -0.04 3.15 3.16 3iepA1 PHE 331 HB3 -0.04 -0.00 0.02 -0.04 3.06 3.00 3iepA1 PHE 331 HD2 -0.06 0.17 -0.06 -0.04 7.28 7.29 3iepA1 PHE 331 HE2 -0.23 -0.07 -0.08 -0.04 7.38 6.96 3iepA1 PHE 331 HZ -0.97 -0.12 -0.08 -0.04 7.32 6.10 3iepA1 HIS 332 H -0.29 0.53 -0.30 -0.55 8.41 7.81 3iepA1 HIS 332 HA 0.05 -0.03 0.32 -0.75 4.63 4.21 3iepA1 HIS 332 HB2 0.06 0.13 0.03 -0.04 3.26 3.43 3iepA1 HIS 332 HB3 0.04 -0.10 0.13 -0.04 3.20 3.22 3iepA1 HIS 332 HD2 0.04 -0.00 -0.19 -0.04 6.97 6.76 3iepA1 HIS 332 HE1 0.00 -0.11 -0.01 -0.04 7.75 7.58 3iepA1 LEU 333 H 0.07 0.57 -0.07 -0.55 8.37 8.40 3iepA1 LEU 333 HA 0.05 0.24 0.90 -0.75 4.35 4.79 3iepA1 LEU 333 HB2 0.04 -0.12 -0.03 -0.04 1.64 1.49 3iepA1 LEU 333 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 3iepA1 LEU 333 HG 0.10 0.15 -0.42 -0.04 1.64 1.43 3iepA1 LEU 333 HD13 -0.07 -0.06 -0.18 -0.04 0.93 0.58 3iepA1 LEU 333 HD23 0.00 0.08 -0.14 -0.04 0.89 0.79 3iepA1 PRO 334 HA 0.02 0.03 0.37 -0.51 4.44 4.36 3iepA1 PRO 334 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 3iepA1 PRO 334 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3iepA1 PRO 334 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 3iepA1 PRO 334 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 3iepA1 PRO 334 HD2 -0.02 0.18 0.26 -0.04 3.68 4.06 3iepA1 PRO 334 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 3iepA1 GLY 335 H -0.00 0.29 -0.13 -0.55 8.43 8.04 3iepA1 GLY 335 HA2 0.02 0.03 0.19 -0.51 4.01 3.75 3iepA1 GLY 335 HA3 0.00 0.11 0.41 -0.51 4.01 4.02 3iepA1 ILE 336 H 0.02 0.16 0.11 -0.55 8.25 7.98 3iepA1 ILE 336 HA 0.05 0.16 0.83 -0.75 4.18 4.47 3iepA1 ILE 336 HB 0.00 -0.03 0.04 -0.04 1.89 1.87 3iepA1 ILE 336 HG12 0.08 0.05 -0.08 -0.04 1.49 1.50 3iepA1 ILE 336 HG13 0.12 -0.13 -0.01 -0.04 1.21 1.15 3iepA1 ILE 336 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.70 3iepA1 ILE 336 HD13 0.22 0.02 -0.16 -0.04 0.88 0.91 3iepA1 ARG 337 H 0.04 0.62 0.30 -0.55 8.46 8.86 3iepA1 ARG 337 HA 0.01 0.15 0.69 -0.75 4.34 4.44 3iepA1 ARG 337 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 3iepA1 ARG 337 HB3 0.06 -0.12 0.11 -0.04 1.80 1.81 3iepA1 ARG 337 HG2 0.08 -0.06 -0.06 -0.04 1.67 1.58 3iepA1 ARG 337 HG3 0.04 0.07 -0.06 -0.04 1.67 1.68 3iepA1 ARG 337 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 3iepA1 ARG 337 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 3iepA1 GLN 338 H -0.00 0.33 0.21 -0.55 8.47 8.47 3iepA1 GLN 338 HA -0.03 -0.13 0.77 -0.75 4.36 4.21 3iepA1 GLN 338 HB2 -0.03 0.24 0.10 -0.04 2.15 2.42 3iepA1 GLN 338 HB3 -0.06 -0.03 0.12 -0.04 2.02 2.01 3iepA1 GLN 338 HG2 -0.08 -0.15 -0.15 -0.04 2.40 1.98 3iepA1 GLN 338 HG3 -0.04 0.24 -0.02 -0.04 2.39 2.53 3iepA1 GLN 338 HE21 -0.05 -0.07 -0.10 -0.04 6.97 6.72 3iepA1 GLN 338 HE22 -0.04 0.07 -0.01 -0.04 7.69 7.67 3iepA1 GLY 339 H -0.07 0.25 0.22 -0.55 8.43 8.29 3iepA1 GLY 339 HA2 -0.01 0.27 0.68 -0.51 4.01 4.43 3iepA1 GLY 339 HA3 -0.05 -0.18 0.35 -0.51 4.01 3.62 3iepA1 TYR 340 H 0.03 0.62 0.24 -0.55 8.29 8.63 3iepA1 TYR 340 HA -0.09 0.40 0.66 -0.75 4.56 4.78 3iepA1 TYR 340 HB2 -0.07 0.02 -0.06 -0.04 3.06 2.91 3iepA1 TYR 340 HB3 -0.11 -0.08 0.04 -0.04 2.98 2.79 3iepA1 TYR 340 HD2 -0.07 -0.04 -0.15 -0.04 7.15 6.85 3iepA1 TYR 340 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.68 3iepA1 GLY 341 H -0.54 0.63 0.28 -0.55 8.43 8.26 3iepA1 GLY 341 HA2 -0.25 0.09 0.35 -0.51 4.01 3.68 3iepA1 GLY 341 HA3 -0.20 0.07 0.08 -0.51 4.01 3.45 3iepA1 LEU 342 H -0.14 0.27 0.02 -0.55 8.37 7.98 3iepA1 LEU 342 HA -0.12 0.22 0.80 -0.75 4.35 4.50 3iepA1 LEU 342 HB2 -0.03 -0.05 -0.08 -0.04 1.64 1.44 3iepA1 LEU 342 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.62 3iepA1 LEU 342 HG -0.19 -0.06 -0.44 -0.04 1.64 0.91 3iepA1 LEU 342 HD13 0.08 0.03 -0.06 -0.04 0.93 0.94 3iepA1 LEU 342 HD23 -0.08 0.06 0.02 -0.04 0.89 0.84 3iepA1 THR 343 H -0.00 0.17 0.10 -0.55 8.28 8.00 3iepA1 THR 343 HA -0.03 0.12 0.39 -0.75 4.39 4.12 3iepA1 THR 343 HB 0.06 -0.02 0.08 -0.04 4.32 4.40 3iepA1 THR 343 HG23 0.06 0.06 -0.18 -0.04 1.22 1.12 3iepA1 GLU 344 H 0.01 0.03 -0.25 -0.55 8.60 7.85 3iepA1 GLU 344 HA -0.05 0.12 0.34 -0.75 4.29 3.95 3iepA1 GLU 344 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 3iepA1 GLU 344 HB3 -0.06 0.09 0.01 -0.04 1.99 1.99 3iepA1 GLU 344 HG2 -0.11 0.10 -0.03 -0.04 2.34 2.26 3iepA1 GLU 344 HG3 -0.09 0.01 -0.06 -0.04 2.34 2.16 3iepA1 THR 345 H -0.05 0.23 -0.55 -0.55 8.28 7.36 3iepA1 THR 345 HA 0.00 0.20 0.72 -0.75 4.39 4.56 3iepA1 THR 345 HB -0.08 0.05 0.06 -0.04 4.32 4.31 3iepA1 THR 345 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.04 3iepA1 THR 346 H -0.09 0.30 -0.30 -0.55 8.28 7.64 3iepA1 THR 346 HA -0.26 0.02 0.36 -0.75 4.39 3.76 3iepA1 THR 346 HB -0.28 0.18 0.18 -0.04 4.32 4.37 3iepA1 THR 346 HG23 -1.22 -0.03 -0.24 -0.04 1.22 -0.31 3iepA1 SER 347 H -0.19 0.57 0.07 -0.55 8.46 8.37 3iepA1 SER 347 HA -0.03 -0.06 0.19 -0.75 4.49 3.84 3iepA1 SER 347 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 3iepA1 SER 347 HB3 0.10 0.02 -0.00 -0.04 3.93 4.00 3iepA1 ALA 348 H -0.01 0.13 -0.05 -0.55 8.40 7.91 3iepA1 ALA 348 HA -0.13 0.03 0.10 -0.75 4.34 3.59 3iepA1 ALA 348 HB3 -0.05 0.04 -0.14 -0.04 1.41 1.22 3iepA1 ILE 349 H -0.16 0.40 0.43 -0.55 8.25 8.37 3iepA1 ILE 349 HA -0.42 0.24 0.88 -0.75 4.18 4.13 3iepA1 ILE 349 HB -1.19 -0.01 0.11 -0.04 1.89 0.76 3iepA1 ILE 349 HG12 -0.25 0.01 -0.24 -0.04 1.49 0.97 3iepA1 ILE 349 HG13 -0.28 -0.04 -0.06 -0.04 1.21 0.79 3iepA1 ILE 349 HG23 -0.72 0.02 -0.10 -0.04 0.93 0.09 3iepA1 ILE 349 HD13 -0.01 0.04 0.00 -0.04 0.88 0.87 3iepA1 LEU 350 H -0.08 0.35 0.21 -0.55 8.37 8.31 3iepA1 LEU 350 HA -0.14 0.39 0.48 -0.75 4.35 4.32 3iepA1 LEU 350 HB2 -0.04 -0.12 -0.09 -0.04 1.64 1.36 3iepA1 LEU 350 HB3 -0.12 0.02 -0.41 -0.04 1.64 1.09 3iepA1 LEU 350 HG -0.21 -0.07 -0.31 -0.04 1.64 1.01 3iepA1 LEU 350 HD13 -0.45 -0.02 -0.20 -0.04 0.93 0.22 3iepA1 LEU 350 HD23 -0.57 0.08 -0.23 -0.04 0.89 0.13 3iepA1 ILE 351 H 0.04 0.68 0.10 -0.55 8.25 8.52 3iepA1 ILE 351 HA 0.02 0.21 0.97 -0.75 4.18 4.63 3iepA1 ILE 351 HB 0.23 -0.01 -0.08 -0.04 1.89 1.99 3iepA1 ILE 351 HG12 0.01 -0.07 -0.13 -0.04 1.49 1.26 3iepA1 ILE 351 HG13 -0.05 -0.18 -0.82 -0.04 1.21 0.12 3iepA1 ILE 351 HG23 0.08 0.10 -0.18 -0.04 0.93 0.89 3iepA1 ILE 351 HD13 0.01 0.04 -0.08 -0.04 0.88 0.80 3iepA1 THR 352 H 0.02 0.61 0.26 -0.55 8.28 8.62 3iepA1 THR 352 HA 0.02 -0.04 0.56 -0.75 4.39 4.17 3iepA1 THR 352 HB 0.00 -0.09 0.19 -0.04 4.32 4.38 3iepA1 THR 352 HG23 0.00 0.06 -0.10 -0.04 1.22 1.14 3iepA1 PRO 353 HA -0.40 0.26 0.48 -0.51 4.44 4.28 3iepA1 PRO 353 HB2 -0.12 -0.04 -0.01 -0.04 2.28 2.06 3iepA1 PRO 353 HB3 -0.39 0.02 0.06 -0.04 2.02 1.67 3iepA1 PRO 353 HG2 -0.12 -0.00 0.05 -0.04 2.03 1.92 3iepA1 PRO 353 HG3 -0.18 0.09 0.09 -0.04 2.03 2.00 3iepA1 PRO 353 HD2 0.03 0.01 0.21 -0.04 3.68 3.89 3iepA1 PRO 353 HD3 -0.00 0.06 0.42 -0.04 3.65 4.09 3iepA1 GLU 354 H -0.19 0.47 0.35 -0.55 8.60 8.68 3iepA1 GLU 354 HA -0.02 0.01 0.32 -0.75 4.29 3.84 3iepA1 GLU 354 HB2 -0.02 0.17 0.20 -0.04 2.09 2.40 3iepA1 GLU 354 HB3 -0.07 -0.06 0.26 -0.04 1.99 2.09 3iepA1 GLU 354 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3iepA1 GLU 354 HG3 0.02 -0.05 -0.26 -0.04 2.34 2.00 3iepA1 GLY 355 H 0.00 0.15 0.17 -0.55 8.43 8.20 3iepA1 GLY 355 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 3iepA1 GLY 355 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 3iepA1 ASP 356 H -0.01 0.51 -0.67 -0.55 8.40 7.68 3iepA1 ASP 356 HA 0.02 0.18 0.68 -0.75 4.63 4.75 3iepA1 ASP 356 HB2 0.04 -0.03 -0.07 -0.04 2.71 2.60 3iepA1 ASP 356 HB3 0.01 0.08 -0.16 -0.04 2.70 2.58 3iepA1 LYS 358 HA -0.09 -0.03 0.34 -0.75 4.32 3.78 3iepA1 LYS 358 HB2 -0.63 0.00 0.09 -0.04 1.87 1.30 3iepA1 LYS 358 HB3 -0.26 -0.11 -0.09 -0.04 1.79 1.29 3iepA1 LYS 358 HG2 -0.33 0.06 0.09 -0.04 1.46 1.23 3iepA1 LYS 358 HG3 -1.40 -0.08 0.02 -0.04 1.46 -0.04 3iepA1 LYS 358 HD2 0.07 0.06 -0.07 -0.04 1.69 1.71 3iepA1 LYS 358 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 3iepA1 LYS 358 HE2 0.17 -0.08 -0.04 -0.04 2.99 3.00 3iepA1 LYS 358 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.04 3iepA1 PRO 359 HA 0.01 0.11 0.77 -0.51 4.44 4.82 3iepA1 PRO 359 HB2 0.04 -0.06 0.04 -0.04 2.28 2.26 3iepA1 PRO 359 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 3iepA1 PRO 359 HG2 0.04 -0.05 0.05 -0.04 2.03 2.04 3iepA1 PRO 359 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 3iepA1 PRO 359 HD2 0.01 0.02 0.21 -0.04 3.68 3.89 3iepA1 PRO 359 HD3 -0.00 0.20 0.21 -0.04 3.65 4.01 3iepA1 GLY 360 H 0.23 0.06 -0.04 -0.55 8.43 8.13 3iepA1 GLY 360 HA2 0.02 0.16 0.42 -0.51 4.01 4.10 3iepA1 GLY 360 HA3 0.07 -0.08 0.35 -0.51 4.01 3.85 3iepA1 ALA 361 H -0.14 0.63 -0.21 -0.55 8.40 8.14 3iepA1 ALA 361 HA -1.08 0.04 0.72 -0.75 4.34 3.27 3iepA1 ALA 361 HB3 -0.49 0.01 -0.03 -0.04 1.41 0.86 3iepA1 VAL 362 H -0.25 0.43 0.25 -0.55 8.24 8.12 3iepA1 VAL 362 HA -0.06 0.07 0.47 -0.75 4.13 3.86 3iepA1 VAL 362 HB -0.06 -0.10 -0.00 -0.04 2.12 1.92 3iepA1 VAL 362 HG13 -0.04 -0.00 -0.33 -0.04 0.97 0.55 3iepA1 VAL 362 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.69 3iepA1 GLY 363 H -0.05 0.18 -0.02 -0.55 8.43 7.99 3iepA1 GLY 363 HA2 0.07 0.09 0.05 -0.51 4.01 3.71 3iepA1 GLY 363 HA3 0.02 0.12 0.11 -0.51 4.01 3.75 3iepA1 LYS 364 H 0.07 0.77 0.14 -0.55 8.42 8.85 3iepA1 LYS 364 HA 0.13 0.20 1.05 -0.75 4.32 4.95 3iepA1 LYS 364 HB2 0.17 0.07 0.02 -0.04 1.87 2.09 3iepA1 LYS 364 HB3 0.08 0.05 0.06 -0.04 1.79 1.95 3iepA1 LYS 364 HG2 -0.25 0.01 -0.35 -0.04 1.46 0.82 3iepA1 LYS 364 HG3 -0.22 -0.04 -0.14 -0.04 1.46 1.02 3iepA1 LYS 364 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.52 3iepA1 LYS 364 HD3 -0.10 0.06 -0.06 -0.04 1.68 1.54 3iepA1 LYS 364 HE2 -0.83 -0.12 -0.30 -0.04 2.99 1.69 3iepA1 LYS 364 HE3 -0.77 -0.05 -0.08 -0.04 2.99 2.05 3iepA1 VAL 365 H 0.04 0.15 0.09 -0.55 8.24 7.96 3iepA1 VAL 365 HA -0.18 0.17 0.49 -0.75 4.13 3.85 3iepA1 VAL 365 HB -0.04 0.02 -0.28 -0.04 2.12 1.77 3iepA1 VAL 365 HG13 -0.02 0.08 -0.29 -0.04 0.97 0.70 3iepA1 VAL 365 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.73 3iepA1 VAL 366 H -0.27 0.43 0.24 -0.55 8.24 8.08 3iepA1 VAL 366 HA -1.08 0.10 0.45 -0.75 4.13 2.85 3iepA1 VAL 366 HB -1.11 0.02 0.07 -0.04 2.12 1.06 3iepA1 VAL 366 HG13 -0.35 0.04 -0.19 -0.04 0.97 0.42 3iepA1 VAL 366 HG23 -0.27 0.05 0.04 -0.04 0.95 0.73 3iepA1 PRO 367 HA -0.28 0.20 0.47 -0.51 4.44 4.31 3iepA1 PRO 367 HB2 0.04 -0.05 -0.04 -0.04 2.28 2.19 3iepA1 PRO 367 HB3 -0.40 0.07 -0.04 -0.04 2.02 1.61 3iepA1 PRO 367 HG2 -0.08 -0.08 -0.01 -0.04 2.03 1.82 3iepA1 PRO 367 HG3 -0.29 0.13 -0.12 -0.04 2.03 1.71 3iepA1 PRO 367 HD2 -0.81 0.06 0.17 -0.04 3.68 3.05 3iepA1 PRO 367 HD3 -1.95 0.16 0.17 -0.04 3.65 1.99 3iepA1 PHE 368 H -0.33 0.24 0.12 -0.55 8.34 7.81 3iepA1 PHE 368 HA -0.04 -0.02 0.37 -0.75 4.62 4.17 3iepA1 PHE 368 HB2 0.11 0.22 0.24 -0.04 3.15 3.68 3iepA1 PHE 368 HB3 -0.08 -0.09 0.21 -0.04 3.06 3.05 3iepA1 PHE 368 HD2 0.02 0.08 -0.10 -0.04 7.28 7.24 3iepA1 PHE 368 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 3iepA1 PHE 368 HZ 0.01 -0.08 0.03 -0.04 7.32 7.24 3iepA1 PHE 369 H 0.16 0.45 -0.35 -0.55 8.34 8.05 3iepA1 PHE 369 HA -0.05 0.26 1.22 -0.75 4.62 5.31 3iepA1 PHE 369 HB2 -0.08 0.19 0.03 -0.04 3.15 3.25 3iepA1 PHE 369 HB3 -0.07 -0.03 -0.03 -0.04 3.06 2.89 3iepA1 PHE 369 HD2 0.02 0.09 -0.12 -0.04 7.28 7.23 3iepA1 PHE 369 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.12 3iepA1 PHE 369 HZ -0.06 -0.09 -0.22 -0.04 7.32 6.91 3iepA1 GLU 370 H 0.01 0.55 0.47 -0.55 8.60 9.08 3iepA1 GLU 370 HA 0.07 0.33 0.97 -0.75 4.29 4.90 3iepA1 GLU 370 HB2 -0.15 -0.10 0.07 -0.04 2.09 1.87 3iepA1 GLU 370 HB3 0.23 0.00 -0.01 -0.04 1.99 2.18 3iepA1 GLU 370 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.21 3iepA1 GLU 370 HG3 -0.14 0.01 -0.24 -0.04 2.34 1.93 3iepA1 ALA 371 H 0.14 0.73 0.39 -0.55 8.40 9.11 3iepA1 ALA 371 HA 0.38 0.24 0.99 -0.75 4.34 5.19 3iepA1 ALA 371 HB3 -0.12 -0.02 0.01 -0.04 1.41 1.24 3iepA1 LYS 372 H 0.06 0.62 0.40 -0.55 8.42 8.95 3iepA1 LYS 372 HA 0.12 0.17 0.73 -0.75 4.32 4.59 3iepA1 LYS 372 HB2 -0.10 0.06 0.20 -0.04 1.87 1.98 3iepA1 LYS 372 HB3 -0.24 0.02 -0.04 -0.04 1.79 1.49 3iepA1 LYS 372 HG2 -0.88 -0.01 -0.08 -0.04 1.46 0.45 3iepA1 LYS 372 HG3 -0.38 -0.03 -0.43 -0.04 1.46 0.59 3iepA1 LYS 372 HD2 -0.51 -0.00 -0.11 -0.04 1.69 1.02 3iepA1 LYS 372 HD3 -1.17 0.01 -0.12 -0.04 1.68 0.36 3iepA1 LYS 372 HE2 -2.77 -0.03 -0.16 -0.04 2.99 -0.01 3iepA1 LYS 372 HE3 -0.82 -0.02 -0.17 -0.04 2.99 1.94 3iepA1 VAL 373 H 0.25 0.32 0.24 -0.55 8.24 8.49 3iepA1 VAL 373 HA 0.06 0.43 0.75 -0.75 4.13 4.61 3iepA1 VAL 373 HB 0.09 -0.06 -0.22 -0.04 2.12 1.90 3iepA1 VAL 373 HG13 0.34 -0.02 -0.40 -0.04 0.97 0.85 3iepA1 VAL 373 HG23 0.11 0.04 -0.04 -0.04 0.95 1.02 3iepA1 VAL 374 H -0.01 0.43 0.17 -0.55 8.24 8.27 3iepA1 VAL 374 HA -0.03 0.34 0.95 -0.75 4.13 4.63 3iepA1 VAL 374 HB -0.04 -0.06 -0.32 -0.04 2.12 1.67 3iepA1 VAL 374 HG13 -0.20 -0.00 -0.33 -0.04 0.97 0.40 3iepA1 VAL 374 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.82 3iepA1 ASP 375 H -0.01 0.71 0.14 -0.55 8.40 8.69 3iepA1 ASP 375 HA -0.00 0.11 0.61 -0.75 4.63 4.59 3iepA1 ASP 375 HB2 -0.01 0.20 0.15 -0.04 2.71 3.01 3iepA1 ASP 375 HB3 0.00 -0.27 0.17 -0.04 2.70 2.57 3iepA1 LEU 376 H 0.01 0.17 0.24 -0.55 8.37 8.24 3iepA1 LEU 376 HA 0.03 0.15 0.31 -0.75 4.35 4.09 3iepA1 LEU 376 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 3iepA1 LEU 376 HB3 0.02 0.06 0.02 -0.04 1.64 1.71 3iepA1 LEU 376 HG 0.02 -0.00 0.13 -0.04 1.64 1.74 3iepA1 LEU 376 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3iepA1 LEU 376 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 3iepA1 ASP 377 H 0.01 -0.02 -0.05 -0.55 8.40 7.79 3iepA1 ASP 377 HA 0.01 0.18 0.72 -0.75 4.63 4.78 3iepA1 ASP 377 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 3iepA1 ASP 377 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 3iepA1 THR 378 H 0.01 -0.09 -0.19 -0.55 8.28 7.46 3iepA1 THR 378 HA 0.01 0.33 0.65 -0.75 4.39 4.63 3iepA1 THR 378 HB 0.01 0.06 0.03 -0.04 4.32 4.37 3iepA1 THR 378 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.09 3iepA1 GLY 379 H 0.02 0.42 0.04 -0.55 8.43 8.36 3iepA1 GLY 379 HA2 0.04 0.06 0.26 -0.51 4.01 3.85 3iepA1 GLY 379 HA3 0.03 0.17 0.64 -0.51 4.01 4.34 3iepA1 LYS 380 H -0.00 -0.06 -0.22 -0.55 8.42 7.59 3iepA1 LYS 380 HA -0.02 0.09 0.47 -0.75 4.32 4.11 3iepA1 THR 381 H -0.03 0.10 0.18 -0.55 8.28 7.98 3iepA1 THR 381 HA -0.05 0.14 0.51 -0.75 4.39 4.23 3iepA1 THR 381 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 3iepA1 THR 381 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 3iepA1 LEU 382 H 0.07 0.54 0.41 -0.55 8.37 8.84 3iepA1 LEU 382 HA 0.00 0.08 0.86 -0.75 4.35 4.53 3iepA1 LEU 382 HB2 -0.00 0.08 -0.06 -0.04 1.64 1.62 3iepA1 LEU 382 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.46 3iepA1 LEU 382 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 3iepA1 LEU 382 HD13 -0.03 -0.05 -0.44 -0.04 0.93 0.36 3iepA1 LEU 382 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 3iepA1 GLY 383 H -0.07 0.05 0.10 -0.55 8.43 7.96 3iepA1 GLY 383 HA2 0.11 0.21 0.66 -0.51 4.01 4.48 3iepA1 GLY 383 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.76 3iepA1 VAL 384 H -0.37 0.08 0.13 -0.55 8.24 7.53 3iepA1 VAL 384 HA -1.93 0.00 0.34 -0.75 4.13 1.79 3iepA1 VAL 384 HB -0.22 0.00 0.08 -0.04 2.12 1.93 3iepA1 VAL 384 HG13 -0.16 0.01 -0.09 -0.04 0.97 0.69 3iepA1 VAL 384 HG23 0.11 0.02 0.01 -0.04 0.95 1.04 3iepA1 ASN 385 H -0.53 0.81 0.39 -0.55 8.53 8.66 3iepA1 ASN 385 HA -0.22 0.02 0.30 -0.75 4.76 4.11 3iepA1 ASN 385 HB2 -0.24 0.13 -0.05 -0.04 2.88 2.67 3iepA1 ASN 385 HB3 -0.32 -0.02 0.18 -0.04 2.79 2.59 3iepA1 ASN 385 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.85 3iepA1 ASN 385 HD22 -0.13 0.05 -0.10 -0.04 7.74 7.52 3iepA1 GLN 386 H -0.45 0.32 -0.26 -0.55 8.47 7.53 3iepA1 GLN 386 HA -0.21 0.12 0.91 -0.75 4.36 4.43 3iepA1 GLN 386 HB2 -0.20 0.08 -0.05 -0.04 2.15 1.94 3iepA1 GLN 386 HB3 -0.13 -0.04 -0.05 -0.04 2.02 1.76 3iepA1 GLN 386 HG2 -0.17 0.01 -0.13 -0.04 2.40 2.07 3iepA1 GLN 386 HG3 -0.25 0.28 -0.41 -0.04 2.39 1.97 3iepA1 GLN 386 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.85 3iepA1 GLN 386 HE22 -0.14 0.10 -0.08 -0.04 7.69 7.53 3iepA1 ARG 387 H -0.11 0.11 0.13 -0.55 8.46 8.04 3iepA1 ARG 387 HA 0.04 0.37 0.55 -0.75 4.34 4.55 3iepA1 ARG 387 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.88 3iepA1 ARG 387 HB3 0.02 -0.00 -0.04 -0.04 1.80 1.74 3iepA1 ARG 387 HG2 0.04 0.03 -0.23 -0.04 1.67 1.47 3iepA1 ARG 387 HG3 -0.18 0.00 -0.06 -0.04 1.67 1.39 3iepA1 ARG 387 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.07 3iepA1 ARG 387 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 3iepA1 GLY 388 H 0.05 0.58 0.37 -0.55 8.43 8.88 3iepA1 GLY 388 HA2 0.02 -0.01 0.44 -0.51 4.01 3.95 3iepA1 GLY 388 HA3 0.02 0.12 0.25 -0.51 4.01 3.89 3iepA1 GLU 389 H 0.03 0.50 0.24 -0.55 8.60 8.81 3iepA1 GLU 389 HA 0.05 0.22 0.61 -0.75 4.29 4.42 3iepA1 GLU 389 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 3iepA1 GLU 389 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 3iepA1 GLU 389 HG2 0.05 0.13 -0.12 -0.04 2.34 2.37 3iepA1 GLU 389 HG3 0.08 0.03 -0.09 -0.04 2.34 2.32 3iepA1 LEU 390 H 0.04 0.63 0.36 -0.55 8.37 8.85 3iepA1 LEU 390 HA 0.07 0.25 0.83 -0.75 4.35 4.74 3iepA1 LEU 390 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 3iepA1 LEU 390 HB3 -0.04 -0.08 0.11 -0.04 1.64 1.58 3iepA1 LEU 390 HG -0.03 0.00 -0.32 -0.04 1.64 1.25 3iepA1 LEU 390 HD13 -0.02 0.06 -0.07 -0.04 0.93 0.86 3iepA1 LEU 390 HD23 -0.44 -0.03 -0.15 -0.04 0.89 0.23 3iepA1 CYS 391 H -0.01 0.73 0.44 -0.55 8.50 9.11 3iepA1 CYS 391 HA 0.03 0.36 1.12 -0.75 4.58 5.33 3iepA1 CYS 391 HB2 -0.37 -0.06 -0.03 -0.04 2.97 2.47 3iepA1 CYS 391 HB3 -0.07 0.00 -0.09 -0.04 2.97 2.77 3iepA1 VAL 392 H 0.29 0.51 0.39 -0.55 8.24 8.88 3iepA1 VAL 392 HA 0.47 0.31 1.11 -0.75 4.13 5.26 3iepA1 VAL 392 HB 0.30 0.05 0.08 -0.04 2.12 2.51 3iepA1 VAL 392 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 3iepA1 VAL 392 HG23 0.17 -0.01 -0.04 -0.04 0.95 1.03 3iepA1 ARG 393 H 0.10 0.61 0.40 -0.55 8.46 9.02 3iepA1 ARG 393 HA -0.28 0.21 1.03 -0.75 4.34 4.54 3iepA1 ARG 393 HB2 -1.82 -0.07 -0.21 -0.04 1.90 -0.24 3iepA1 ARG 393 HB3 -0.96 -0.04 0.07 -0.04 1.80 0.84 3iepA1 ARG 393 HG2 -0.59 -0.03 -0.18 -0.04 1.67 0.83 3iepA1 ARG 393 HG3 -0.55 0.15 0.06 -0.04 1.67 1.29 3iepA1 ARG 393 HD2 -0.61 0.14 -0.03 -0.04 3.22 2.68 3iepA1 ARG 393 HD3 -1.70 -0.10 -0.28 -0.04 3.22 1.09 3iepA1 GLY 394 H -0.45 0.30 0.29 -0.55 8.43 8.01 3iepA1 GLY 394 HA2 -0.65 0.16 0.51 -0.51 4.01 3.52 3iepA1 GLY 394 HA3 -2.06 0.13 0.50 -0.51 4.01 2.07 3iepA1 PRO 395 HA -0.20 0.17 0.33 -0.51 4.44 4.23 3iepA1 PRO 395 HB2 -0.20 -0.00 0.12 -0.04 2.28 2.15 3iepA1 PRO 395 HB3 -0.21 0.01 0.08 -0.04 2.02 1.87 3iepA1 PRO 395 HG2 -0.21 0.04 -0.00 -0.04 2.03 1.81 3iepA1 PRO 395 HG3 -0.26 0.03 0.09 -0.04 2.03 1.86 3iepA1 PRO 395 HD2 -0.39 0.15 0.08 -0.04 3.68 3.49 3iepA1 PRO 395 HD3 -0.32 0.24 0.28 -0.04 3.65 3.81 3iepA1 MET 396 H 0.09 0.08 -0.50 -0.55 8.47 7.59 3iepA1 MET 396 HA -0.05 0.13 0.90 -0.75 4.52 4.75 3iepA1 MET 396 HB2 0.34 0.01 -0.08 -0.04 2.15 2.38 3iepA1 MET 396 HB3 -0.04 0.01 -0.03 -0.04 2.03 1.93 3iepA1 MET 396 HG2 -0.08 0.07 0.02 -0.04 2.63 2.60 3iepA1 MET 396 HG3 0.21 -0.02 -0.18 -0.04 2.56 2.53 3iepA1 MET 396 HE3 -0.06 0.08 -0.13 -0.04 2.10 1.95 3iepA1 ILE 397 H 0.00 0.33 0.02 -0.55 8.25 8.05 3iepA1 ILE 397 HA 0.03 0.04 0.68 -0.75 4.18 4.18 3iepA1 ILE 397 HB -0.07 0.05 0.16 -0.04 1.89 1.99 3iepA1 ILE 397 HG12 -0.02 -0.00 0.17 -0.04 1.49 1.60 3iepA1 ILE 397 HG13 -0.00 0.07 0.13 -0.04 1.21 1.37 3iepA1 ILE 397 HG23 -0.02 0.06 -0.03 -0.04 0.93 0.90 3iepA1 ILE 397 HD13 0.20 -0.03 -0.06 -0.04 0.88 0.94 3iepA1 MET 398 H -0.05 0.57 0.32 -0.55 8.47 8.76 3iepA1 MET 398 HA -0.05 0.02 0.43 -0.75 4.52 4.17 3iepA1 MET 398 HB2 -0.08 0.05 0.08 -0.04 2.15 2.16 3iepA1 MET 398 HB3 -0.08 -0.03 0.11 -0.04 2.03 1.99 3iepA1 MET 398 HG2 -0.13 0.09 0.12 -0.04 2.63 2.67 3iepA1 MET 398 HG3 -0.14 0.03 -0.25 -0.04 2.56 2.16 3iepA1 MET 398 HE3 -0.77 -0.01 -0.06 -0.04 2.10 1.22 3iepA1 SER 399 H -0.03 0.37 0.33 -0.55 8.46 8.57 3iepA1 SER 399 HA -0.04 0.12 0.57 -0.75 4.49 4.39 3iepA1 SER 399 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.96 3iepA1 SER 399 HB3 -0.02 0.01 0.13 -0.04 3.93 4.01 3iepA1 GLY 400 H -0.06 0.20 -0.01 -0.55 8.43 8.02 3iepA1 GLY 400 HA2 -0.12 0.03 0.21 -0.51 4.01 3.62 3iepA1 GLY 400 HA3 -0.02 0.14 0.56 -0.51 4.01 4.18 3iepA1 TYR 401 H 0.00 0.11 0.11 -0.55 8.29 7.96 3iepA1 TYR 401 HA 0.03 0.24 0.76 -0.75 4.56 4.82 3iepA1 TYR 401 HB2 0.02 0.00 0.09 -0.04 3.06 3.13 3iepA1 TYR 401 HB3 0.02 0.06 0.02 -0.04 2.98 3.04 3iepA1 TYR 401 HD2 0.03 0.01 -0.26 -0.04 7.15 6.90 3iepA1 TYR 401 HE2 0.04 0.05 -0.14 -0.04 6.85 6.75 3iepA1 VAL 402 H 0.15 0.58 0.27 -0.55 8.24 8.69 3iepA1 VAL 402 HA 0.06 0.01 0.26 -0.75 4.13 3.70 3iepA1 VAL 402 HB 0.06 -0.07 0.10 -0.04 2.12 2.17 3iepA1 VAL 402 HG13 0.03 0.05 -0.13 -0.04 0.97 0.89 3iepA1 VAL 402 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 3iepA1 ASN 403 H 0.04 0.12 0.16 -0.55 8.53 8.30 3iepA1 ASN 403 HA 0.03 -0.03 0.37 -0.75 4.76 4.38 3iepA1 ASN 403 HB2 0.02 0.14 -0.20 -0.04 2.88 2.80 3iepA1 ASN 403 HB3 0.02 -0.03 0.23 -0.04 2.79 2.96 3iepA1 ASN 403 HD21 0.01 0.02 -0.01 -0.04 7.03 7.02 3iepA1 ASN 403 HD22 0.02 0.09 -0.04 -0.04 7.74 7.77 3iepA1 ASN 404 H 0.07 0.27 -0.43 -0.55 8.53 7.90 3iepA1 ASN 404 HA 0.03 0.12 0.58 -0.75 4.76 4.74 3iepA1 ASN 404 HB2 0.02 0.25 -0.22 -0.04 2.88 2.89 3iepA1 ASN 404 HB3 0.09 -0.08 0.03 -0.04 2.79 2.80 3iepA1 ASN 404 HD21 -0.07 0.00 0.03 -0.04 7.03 6.95 3iepA1 ASN 404 HD22 -0.08 0.09 0.00 -0.04 7.74 7.71 3iepA1 PRO 405 HA 0.06 0.11 0.47 -0.51 4.44 4.57 3iepA1 PRO 405 HB2 0.03 0.05 0.02 -0.04 2.28 2.34 3iepA1 PRO 405 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 3iepA1 PRO 405 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 3iepA1 PRO 405 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 3iepA1 PRO 405 HD2 0.03 0.17 0.02 -0.04 3.68 3.86 3iepA1 PRO 405 HD3 0.03 0.11 -0.05 -0.04 3.65 3.70 3iepA1 GLU 406 H 0.04 0.14 -0.23 -0.55 8.60 8.00 3iepA1 GLU 406 HA 0.04 0.11 0.44 -0.75 4.29 4.13 3iepA1 GLU 406 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3iepA1 GLU 406 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 3iepA1 GLU 406 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 3iepA1 GLU 406 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 3iepA1 ALA 407 H 0.06 0.13 -0.10 -0.55 8.40 7.94 3iepA1 ALA 407 HA 0.07 0.09 0.55 -0.75 4.34 4.31 3iepA1 ALA 407 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 3iepA1 THR 408 H 0.18 0.33 -0.32 -0.55 8.28 7.92 3iepA1 THR 408 HA 0.11 0.02 0.44 -0.75 4.39 4.20 3iepA1 THR 408 HB 0.06 0.14 0.21 -0.04 4.32 4.69 3iepA1 THR 408 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 3iepA1 ASN 409 H 0.06 0.57 0.06 -0.55 8.53 8.67 3iepA1 ASN 409 HA 0.04 0.21 0.54 -0.75 4.76 4.79 3iepA1 ASN 409 HB2 0.03 0.01 0.11 -0.04 2.88 3.00 3iepA1 ASN 409 HB3 0.03 -0.05 0.06 -0.04 2.79 2.78 3iepA1 ASN 409 HD21 0.02 -0.07 -0.01 -0.04 7.03 6.94 3iepA1 ASN 409 HD22 0.03 -0.06 -0.06 -0.04 7.74 7.60 3iepA1 ALA 410 H 0.07 0.35 -0.36 -0.55 8.40 7.91 3iepA1 ALA 410 HA 0.02 0.05 0.60 -0.75 4.34 4.25 3iepA1 ALA 410 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 3iepA1 LEU 411 H 0.08 0.33 -0.45 -0.55 8.37 7.78 3iepA1 LEU 411 HA 0.10 0.13 0.80 -0.75 4.35 4.63 3iepA1 LEU 411 HB2 0.17 0.02 0.02 -0.04 1.64 1.81 3iepA1 LEU 411 HB3 0.07 0.08 0.14 -0.04 1.64 1.89 3iepA1 LEU 411 HG 0.11 -0.08 -0.08 -0.04 1.64 1.54 3iepA1 LEU 411 HD13 0.15 0.00 0.06 -0.04 0.93 1.09 3iepA1 LEU 411 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.83 3iepA1 ILE 412 H 0.06 0.47 0.16 -0.55 8.25 8.40 3iepA1 ILE 412 HA 0.17 0.22 0.85 -0.75 4.18 4.67 3iepA1 ILE 412 HB 0.03 0.05 0.15 -0.04 1.89 2.07 3iepA1 ILE 412 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.34 3iepA1 ILE 412 HG13 0.02 -0.13 -0.16 -0.04 1.21 0.90 3iepA1 ILE 412 HG23 0.03 0.04 -0.25 -0.04 0.93 0.71 3iepA1 ILE 412 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 3iepA1 ASP 413 H 0.27 0.50 0.20 -0.55 8.40 8.82 3iepA1 ASP 413 HA 0.07 0.22 0.36 -0.75 4.63 4.52 3iepA1 ASP 413 HB2 0.12 -0.15 0.19 -0.04 2.71 2.83 3iepA1 ASP 413 HB3 0.11 0.12 0.06 -0.04 2.70 2.95 3iepA1 LYS 414 H 0.09 0.15 0.17 -0.55 8.42 8.27 3iepA1 LYS 414 HA 0.04 0.16 0.35 -0.75 4.32 4.12 3iepA1 ASP 415 H 0.16 0.02 -0.24 -0.55 8.40 7.80 3iepA1 ASP 415 HA 0.03 0.23 0.80 -0.75 4.63 4.94 3iepA1 ASP 415 HB2 0.41 -0.05 -0.02 -0.04 2.71 3.01 3iepA1 ASP 415 HB3 0.13 0.05 0.12 -0.04 2.70 2.96 3iepA1 GLY 416 H 0.04 0.45 -0.49 -0.55 8.43 7.89 3iepA1 GLY 416 HA2 -0.04 0.12 0.19 -0.51 4.01 3.77 3iepA1 GLY 416 HA3 -0.15 0.07 0.34 -0.51 4.01 3.76 3iepA1 TRP 417 H 0.24 -0.09 -0.35 -0.55 7.97 7.22 3iepA1 TRP 417 HA 0.01 0.23 0.65 -0.75 4.62 4.75 3iepA1 TRP 417 HB2 0.07 -0.13 -0.00 -0.04 3.23 3.13 3iepA1 TRP 417 HB3 -0.09 0.03 -0.17 -0.04 3.23 2.96 3iepA1 TRP 417 HD1 0.04 -0.14 -0.14 -0.04 7.22 6.95 3iepA1 TRP 417 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.06 3iepA1 TRP 417 HE3 -0.02 -0.03 -0.55 -0.04 7.59 6.95 3iepA1 TRP 417 HZ2 -0.01 -0.00 -0.13 -0.04 7.44 7.26 3iepA1 TRP 417 HZ3 0.00 0.11 -0.34 -0.04 7.13 6.86 3iepA1 TRP 417 HH2 -0.01 0.01 -0.26 -0.04 7.19 6.88 3iepA1 LEU 418 H 0.21 0.77 0.42 -0.55 8.37 9.22 3iepA1 LEU 418 HA 0.21 0.24 0.90 -0.75 4.35 4.95 3iepA1 LEU 418 HB2 0.09 0.05 0.08 -0.04 1.64 1.82 3iepA1 LEU 418 HB3 0.15 -0.06 0.17 -0.04 1.64 1.85 3iepA1 LEU 418 HG 0.11 0.10 -0.10 -0.04 1.64 1.71 3iepA1 LEU 418 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 3iepA1 LEU 418 HD23 0.13 -0.03 -0.49 -0.04 0.89 0.46 3iepA1 HIS 419 H 0.33 0.77 0.32 -0.55 8.41 9.29 3iepA1 HIS 419 HA 0.11 0.08 0.69 -0.75 4.63 4.76 3iepA1 HIS 419 HB2 0.09 0.17 0.27 -0.04 3.26 3.75 3iepA1 HIS 419 HB3 0.07 -0.10 0.04 -0.04 3.20 3.17 3iepA1 HIS 419 HD2 0.15 0.23 -0.04 -0.04 6.97 7.26 3iepA1 HIS 419 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 3iepA1 SER 420 H 0.10 0.65 0.34 -0.55 8.46 9.01 3iepA1 SER 420 HA 0.15 0.05 0.06 -0.75 4.49 4.00 3iepA1 SER 420 HB2 0.28 -0.07 0.05 -0.04 3.95 4.17 3iepA1 SER 420 HB3 0.16 0.11 0.04 -0.04 3.93 4.19 3iepA1 GLY 421 H 0.13 0.09 -0.22 -0.55 8.43 7.89 3iepA1 GLY 421 HA2 0.10 0.01 0.31 -0.51 4.01 3.92 3iepA1 GLY 421 HA3 0.10 0.15 0.68 -0.51 4.01 4.44 3iepA1 ASP 422 H 0.11 0.02 -0.44 -0.55 8.40 7.55 3iepA1 ASP 422 HA 0.08 0.18 0.89 -0.75 4.63 5.02 3iepA1 ASP 422 HB2 0.06 -0.05 0.01 -0.04 2.71 2.69 3iepA1 ASP 422 HB3 0.03 0.07 -0.02 -0.04 2.70 2.75 3iepA1 ILE 423 H 0.05 0.20 0.18 -0.55 8.25 8.13 3iepA1 ILE 423 HA 0.05 0.28 0.86 -0.75 4.18 4.62 3iepA1 ILE 423 HB 0.05 0.06 0.15 -0.04 1.89 2.11 3iepA1 ILE 423 HG12 0.04 -0.01 -0.14 -0.04 1.49 1.34 3iepA1 ILE 423 HG13 0.05 -0.03 -0.23 -0.04 1.21 0.96 3iepA1 ILE 423 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 3iepA1 ILE 423 HD13 0.04 0.00 -0.02 -0.04 0.88 0.86 3iepA1 ALA 424 H 0.08 0.64 0.39 -0.55 8.40 8.97 3iepA1 ALA 424 HA 0.09 0.19 0.92 -0.75 4.34 4.79 3iepA1 ALA 424 HB3 0.12 -0.01 -0.10 -0.04 1.41 1.39 3iepA1 TYR 425 H -0.07 0.50 0.36 -0.55 8.29 8.52 3iepA1 TYR 425 HA -0.11 0.23 0.40 -0.75 4.56 4.32 3iepA1 TYR 425 HB2 -0.27 -0.06 -0.08 -0.04 3.06 2.61 3iepA1 TYR 425 HB3 -0.12 0.02 -0.38 -0.04 2.98 2.47 3iepA1 TYR 425 HD2 -0.10 -0.00 -0.31 -0.04 7.15 6.70 3iepA1 TYR 425 HE2 -0.31 -0.02 -0.16 -0.04 6.85 6.31 3iepA1 TRP 426 H -0.60 0.22 0.17 -0.55 7.97 7.21 3iepA1 TRP 426 HA -0.36 0.39 0.96 -0.75 4.62 4.86 3iepA1 TRP 426 HB2 -0.52 0.05 -0.06 -0.04 3.23 2.66 3iepA1 TRP 426 HB3 -1.90 0.02 -0.10 -0.04 3.23 1.21 3iepA1 TRP 426 HD1 -0.22 -0.05 -0.19 -0.04 7.22 6.72 3iepA1 TRP 426 HE1 -0.02 0.05 0.04 -0.04 10.20 10.22 3iepA1 TRP 426 HE3 -0.08 0.22 -0.24 -0.04 7.59 7.45 3iepA1 TRP 426 HZ2 -0.01 0.19 0.13 -0.04 7.44 7.70 3iepA1 TRP 426 HZ3 -0.01 0.00 -0.07 -0.04 7.13 7.01 3iepA1 TRP 426 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 3iepA1 ASP 427 H 0.27 0.47 0.17 -0.55 8.40 8.76 3iepA1 ASP 427 HA 0.08 0.14 0.96 -0.75 4.63 5.06 3iepA1 ASP 427 HB2 0.15 -0.04 0.17 -0.04 2.71 2.96 3iepA1 ASP 427 HB3 0.31 0.10 -0.06 -0.04 2.70 3.01 3iepA1 GLU 428 H 0.13 0.19 0.19 -0.55 8.60 8.56 3iepA1 GLU 428 HA 0.19 0.12 0.30 -0.75 4.29 4.13 3iepA1 GLU 428 HB2 0.09 0.00 0.10 -0.04 2.09 2.25 3iepA1 GLU 428 HB3 0.09 0.07 0.07 -0.04 1.99 2.18 3iepA1 GLU 428 HG2 0.04 0.04 0.04 -0.04 2.34 2.43 3iepA1 GLU 428 HG3 0.06 0.00 0.05 -0.04 2.34 2.41 3iepA1 ASP 429 H 0.21 -0.03 -0.25 -0.55 8.40 7.77 3iepA1 ASP 429 HA 0.11 0.23 0.73 -0.75 4.63 4.95 3iepA1 ASP 429 HB2 0.39 -0.08 0.03 -0.04 2.71 3.01 3iepA1 ASP 429 HB3 0.21 0.10 0.11 -0.04 2.70 3.09 3iepA1 GLU 430 H 0.20 0.37 -0.45 -0.55 8.60 8.17 3iepA1 GLU 430 HA 0.11 0.07 0.24 -0.75 4.29 3.96 3iepA1 GLU 430 HB2 -0.02 0.24 0.22 -0.04 2.09 2.49 3iepA1 GLU 430 HB3 -0.01 -0.06 0.19 -0.04 1.99 2.06 3iepA1 GLU 430 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 3iepA1 GLU 430 HG3 0.03 0.02 -0.40 -0.04 2.34 1.94 3iepA1 HIS 431 H 0.22 -0.10 -0.28 -0.55 8.41 7.71 3iepA1 HIS 431 HA 0.07 0.28 0.61 -0.75 4.63 4.83 3iepA1 HIS 431 HB2 0.09 -0.18 0.03 -0.04 3.26 3.16 3iepA1 HIS 431 HB3 -0.27 0.07 -0.06 -0.04 3.20 2.89 3iepA1 HIS 431 HD2 -0.07 -0.02 -0.08 -0.04 6.97 6.76 3iepA1 HIS 431 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 3iepA1 PHE 432 H 0.19 0.70 0.34 -0.55 8.34 9.02 3iepA1 PHE 432 HA 0.06 0.24 0.99 -0.75 4.62 5.15 3iepA1 PHE 432 HB2 -0.08 0.10 0.04 -0.04 3.15 3.16 3iepA1 PHE 432 HB3 -0.09 -0.05 -0.13 -0.04 3.06 2.74 3iepA1 PHE 432 HD2 0.02 0.07 -0.10 -0.04 7.28 7.23 3iepA1 PHE 432 HE2 0.03 0.01 -0.17 -0.04 7.38 7.21 3iepA1 PHE 432 HZ -0.16 0.06 -0.20 -0.04 7.32 6.98 3iepA1 PHE 433 H -0.06 0.64 0.35 -0.55 8.34 8.72 3iepA1 PHE 433 HA -0.11 0.11 0.95 -0.75 4.62 4.83 3iepA1 PHE 433 HB2 -1.25 -0.07 0.02 -0.04 3.15 1.82 3iepA1 PHE 433 HB3 -0.25 0.05 -0.10 -0.04 3.06 2.72 3iepA1 PHE 433 HD2 -0.35 0.09 -0.24 -0.04 7.28 6.74 3iepA1 PHE 433 HE2 -0.01 0.00 -0.28 -0.04 7.38 7.06 3iepA1 PHE 433 HZ -0.03 0.03 -0.17 -0.04 7.32 7.11 3iepA1 ILE 434 H 0.01 0.23 0.14 -0.55 8.25 8.08 3iepA1 ILE 434 HA 0.01 0.21 0.86 -0.75 4.18 4.50 3iepA1 ILE 434 HB 0.03 -0.01 0.12 -0.04 1.89 1.98 3iepA1 ILE 434 HG12 -0.06 -0.07 -0.07 -0.04 1.49 1.25 3iepA1 ILE 434 HG13 -0.00 0.03 -0.04 -0.04 1.21 1.16 3iepA1 ILE 434 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 3iepA1 ILE 434 HD13 -0.34 0.01 -0.19 -0.04 0.88 0.31 3iepA1 VAL 435 H 0.07 0.73 0.19 -0.55 8.24 8.68 3iepA1 VAL 435 HA 0.09 0.19 0.42 -0.75 4.13 4.08 3iepA1 VAL 435 HB 0.10 0.01 -0.09 -0.04 2.12 2.10 3iepA1 VAL 435 HG13 0.06 -0.01 -0.00 -0.04 0.97 0.98 3iepA1 VAL 435 HG23 0.20 0.01 -0.21 -0.04 0.95 0.91