============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 1 0.840 26.936 -22.321 11.080 -99.200 -91.000 PHE 8 1.000 26.825 -35.553 16.752 -99.200 -91.000 PHE 11 1.000 29.393 -37.562 10.193 -99.200 -91.000 TYR 21 0.840 18.513 -51.716 7.052 -99.200 -91.000 PHE 27 1.000 4.109 -55.112 10.351 -99.200 -91.000 TYR 53 0.840 19.978 -46.622 4.129 -99.200 -91.000 TYR 57 0.840 22.154 -50.864 5.917 -99.200 -91.000 TYR 67 0.840 7.485 -48.666 1.998 -99.200 -91.000 PHE 73 1.000 8.439 -36.921 10.078 -99.200 -91.000 TYR 86 0.840 21.578 -32.420 -7.731 -99.200 -91.000 HIS 119 0.900 26.799 -18.899 -12.074 -99.200 -91.000 TYR 125 0.840 14.666 -27.447 -13.833 -99.200 -91.000 TYR 129 0.840 14.089 -32.304 -11.486 -99.200 -91.000 HIS 144 0.900 7.446 -4.955 -18.061 -99.200 -91.000 PHE 145 1.000 7.338 -13.180 -11.892 -99.200 -91.000 TYR 176 0.840 13.671 11.787 -7.463 -99.200 -91.000 TRP 183 1.040 0.238 7.673 -14.286 -99.200 -91.000 TRP6 183 1.020 -1.439 8.705 -15.599 -99.200 -91.000 PHE 190 1.000 13.223 1.504 -10.524 -99.200 -91.000 TYR 192 0.840 22.343 -2.068 -16.848 -99.200 -91.000 HIS 201 0.900 26.738 0.878 -7.256 -99.200 -91.000 PHE 206 1.000 18.439 -0.744 -2.885 -99.200 -91.000 TYR 209 0.840 15.118 6.694 -4.487 -99.200 -91.000 PHE 229 1.000 8.972 -5.908 -13.150 -99.200 -91.000 TYR 246 0.840 12.164 -12.229 0.380 -99.200 -91.000 PHE 247 1.000 15.270 -16.329 2.547 -99.200 -91.000 PHE 252 1.000 3.732 -12.031 10.942 -99.200 -91.000 PHE 284 1.000 8.947 -14.539 12.992 -99.200 -91.000 TYR 288 0.840 7.179 -10.078 11.625 -99.200 -91.000 TYR 293 0.840 11.039 -23.419 20.126 -99.200 -91.000 TYR 304 0.840 5.257 -29.595 9.011 -99.200 -91.000 PHE 316 1.000 19.052 -7.431 17.548 -99.200 -91.000 PHE 317 1.000 26.149 -12.799 16.864 -99.200 -91.000 TYR 325 0.840 21.813 3.055 13.079 -99.200 -91.000 TRP 328 1.040 14.380 2.188 16.270 -99.200 -91.000 TRP6 328 1.020 12.251 3.050 16.828 -99.200 -91.000 PHE 348 1.000 -22.370 19.272 4.070 -99.200 -91.000 HIS 377 0.900 -20.498 6.953 1.476 -99.200 -91.000 PHE 390 1.000 -32.438 15.858 12.544 -99.200 -91.000 HIS 393 0.900 -33.083 23.516 8.319 -99.200 -91.000 PHE 394 1.000 -36.230 18.161 10.237 -99.200 -91.000 HIS 423 0.900 -16.744 16.976 22.653 -99.200 -91.000 TYR 424 0.840 -15.038 7.305 18.590 -99.200 -91.000 TYR 462 0.840 -13.166 12.022 30.880 -99.200 -91.000 TYR 466 0.840 -17.815 11.685 29.432 -99.200 -91.000 HIS 467 0.900 -20.904 17.755 34.173 -99.200 -91.000 HIS 481 0.900 5.139 0.442 39.126 -99.200 -91.000 PHE 482 1.000 -2.708 0.539 32.422 -99.200 -91.000 PHE 518 1.000 12.362 2.790 29.367 -99.200 -91.000 TYR 527 0.840 5.631 10.038 19.350 -99.200 -91.000 PHE 534 1.000 13.171 4.659 21.212 -99.200 -91.000 PHE 537 1.000 18.767 0.206 24.591 -99.200 -91.000 TYR 543 0.840 21.332 -6.759 24.313 -99.200 -91.000 HIS 547 0.900 14.982 -7.726 21.354 -99.200 -91.000 PHE 561 1.000 6.916 2.261 30.021 -99.200 -91.000 PHE 574 1.000 -0.451 0.862 18.487 -99.200 -91.000 PHE 575 1.000 -3.834 3.906 15.409 -99.200 -91.000 TYR 580 0.840 -3.938 -10.420 11.027 -99.200 -91.000 PHE 612 1.000 -5.235 -5.575 7.844 -99.200 -91.000 TYR 616 0.840 -1.102 -8.286 9.495 -99.200 -91.000 HIS 621 0.900 -13.731 -3.481 0.288 -99.200 -91.000 HIS 631 0.900 -28.605 -2.578 7.449 -99.200 -91.000 PHE 632 1.000 -19.578 -3.349 12.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avcA1 TYR 10 HA -0.02 -0.11 0.26 -0.75 4.56 3.94 1avcA1 TYR 10 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.07 1avcA1 TYR 10 HB3 -0.02 0.07 0.10 -0.04 2.98 3.08 1avcA1 TYR 10 HD2 -0.02 0.07 -0.05 -0.04 7.15 7.11 1avcA1 TYR 10 HE2 -0.02 0.09 -0.27 -0.04 6.85 6.62 1avcA1 ARG 11 H -0.34 0.15 0.11 -0.55 8.46 7.82 1avcA1 ARG 11 HA -0.29 0.24 0.75 -0.75 4.34 4.28 1avcA1 ARG 11 HB2 -0.19 0.28 0.26 -0.04 1.90 2.21 1avcA1 ARG 11 HB3 -0.17 -0.27 0.25 -0.04 1.80 1.57 1avcA1 ARG 11 HG2 -0.10 0.06 0.04 -0.04 1.67 1.64 1avcA1 ARG 11 HG3 -0.08 -0.11 0.08 -0.04 1.67 1.53 1avcA1 ARG 11 HD2 -0.31 0.23 -0.31 -0.04 3.22 2.78 1avcA1 ARG 11 HD3 -0.13 -0.02 -0.04 -0.04 3.22 2.99 1avcA1 GLY 12 H -1.52 0.09 -0.41 -0.55 8.43 6.04 1avcA1 GLY 12 HA2 -0.29 -0.19 0.37 -0.51 4.01 3.39 1avcA1 GLY 12 HA3 -0.66 0.08 0.11 -0.51 4.01 3.03 1avcA1 SER 13 H -0.05 0.38 0.30 -0.55 8.46 8.54 1avcA1 SER 13 HA -0.00 0.08 0.64 -0.75 4.49 4.45 1avcA1 SER 13 HB2 -0.00 0.09 -0.06 -0.04 3.95 3.94 1avcA1 SER 13 HB3 -0.03 -0.15 0.13 -0.04 3.93 3.85 1avcA1 ILE 14 H 0.07 0.35 0.22 -0.55 8.25 8.34 1avcA1 ILE 14 HA 0.06 0.22 0.87 -0.75 4.18 4.58 1avcA1 ILE 14 HB 0.04 -0.13 0.04 -0.04 1.89 1.80 1avcA1 ILE 14 HG12 0.02 0.16 -0.08 -0.04 1.49 1.54 1avcA1 ILE 14 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 1avcA1 ILE 14 HG23 0.01 0.01 -0.33 -0.04 0.93 0.58 1avcA1 ILE 14 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1avcA1 ARG 15 H 0.04 0.28 0.06 -0.55 8.46 8.29 1avcA1 ARG 15 HA -0.13 0.11 0.89 -0.75 4.34 4.46 1avcA1 ARG 15 HB2 -0.19 0.04 -0.00 -0.04 1.90 1.70 1avcA1 ARG 15 HB3 -0.52 -0.01 -0.03 -0.04 1.80 1.20 1avcA1 ARG 15 HG2 0.09 0.10 -0.24 -0.04 1.67 1.58 1avcA1 ARG 15 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 1avcA1 ARG 15 HD2 0.01 0.03 -0.05 -0.04 3.22 3.16 1avcA1 ARG 15 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 1avcA1 ASP 16 H -0.18 0.09 0.12 -0.55 8.40 7.89 1avcA1 ASP 16 HA -0.09 -0.19 0.42 -0.75 4.63 4.02 1avcA1 ASP 16 HB2 -0.11 0.03 0.12 -0.04 2.71 2.71 1avcA1 ASP 16 HB3 -0.09 0.07 -0.07 -0.04 2.70 2.58 1avcA1 PHE 17 H 0.02 -0.10 0.23 -0.55 8.34 7.94 1avcA1 PHE 17 HA -0.03 0.22 0.54 -0.75 4.62 4.59 1avcA1 PHE 17 HB2 -0.05 0.33 0.31 -0.04 3.15 3.70 1avcA1 PHE 17 HB3 -0.07 -0.24 0.16 -0.04 3.06 2.87 1avcA1 PHE 17 HD2 0.11 -0.11 -0.01 -0.04 7.28 7.23 1avcA1 PHE 17 HE2 0.06 -0.09 0.03 -0.04 7.38 7.34 1avcA1 PHE 17 HZ 0.04 -0.07 0.02 -0.04 7.32 7.27 1avcA1 PRO 18 HA -0.15 -0.08 0.42 -0.51 4.44 4.11 1avcA1 PRO 18 HB2 -0.20 0.01 0.02 -0.04 2.28 2.07 1avcA1 PRO 18 HB3 -0.12 0.01 0.11 -0.04 2.02 1.97 1avcA1 PRO 18 HG2 -0.35 0.03 0.14 -0.04 2.03 1.80 1avcA1 PRO 18 HG3 -0.10 0.04 0.10 -0.04 2.03 2.03 1avcA1 PRO 18 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 1avcA1 PRO 18 HD3 -0.05 0.28 0.26 -0.04 3.65 4.10 1avcA1 ASP 19 H -0.08 0.05 0.18 -0.55 8.40 8.00 1avcA1 ASP 19 HA -0.02 -0.05 0.40 -0.75 4.63 4.21 1avcA1 ASP 19 HB2 -0.07 -0.04 0.01 -0.04 2.71 2.56 1avcA1 ASP 19 HB3 -0.17 0.19 -0.17 -0.04 2.70 2.51 1avcA1 PHE 20 H 0.28 0.09 0.11 -0.55 8.34 8.26 1avcA1 PHE 20 HA 0.20 0.23 0.93 -0.75 4.62 5.23 1avcA1 PHE 20 HB2 0.51 0.04 -0.02 -0.04 3.15 3.65 1avcA1 PHE 20 HB3 0.19 0.21 -0.08 -0.04 3.06 3.35 1avcA1 PHE 20 HD2 0.08 0.03 -0.04 -0.04 7.28 7.31 1avcA1 PHE 20 HE2 0.04 0.02 0.00 -0.04 7.38 7.41 1avcA1 PHE 20 HZ 0.04 -0.02 0.06 -0.04 7.32 7.36 1avcA1 ASN 21 H 0.10 0.24 0.07 -0.55 8.53 8.39 1avcA1 ASN 21 HA -0.31 0.23 0.85 -0.75 4.76 4.78 1avcA1 ASN 21 HB2 -0.01 -0.08 0.22 -0.04 2.88 2.97 1avcA1 ASN 21 HB3 -0.07 -0.02 0.09 -0.04 2.79 2.74 1avcA1 ASN 21 HD21 0.04 0.09 -0.01 -0.04 7.03 7.11 1avcA1 ASN 21 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 1avcA1 PRO 22 HA 0.02 0.08 0.35 -0.51 4.44 4.39 1avcA1 PRO 22 HB2 -0.03 0.07 -0.11 -0.04 2.28 2.17 1avcA1 PRO 22 HB3 0.03 0.05 -0.00 -0.04 2.02 2.06 1avcA1 PRO 22 HG2 -0.23 -0.02 0.12 -0.04 2.03 1.85 1avcA1 PRO 22 HG3 -0.34 0.09 0.08 -0.04 2.03 1.82 1avcA1 PRO 22 HD2 -0.56 0.15 0.36 -0.04 3.68 3.59 1avcA1 PRO 22 HD3 -2.21 0.26 -0.03 -0.04 3.65 1.63 1avcA1 SER 23 H -0.12 0.17 -0.11 -0.55 8.46 7.86 1avcA1 SER 23 HA -0.01 0.09 0.39 -0.75 4.49 4.20 1avcA1 SER 23 HB2 -0.06 -0.03 0.07 -0.04 3.95 3.88 1avcA1 SER 23 HB3 -0.05 0.08 -0.02 -0.04 3.93 3.89 1avcA1 GLN 24 H -0.03 0.10 -0.26 -0.55 8.47 7.73 1avcA1 GLN 24 HA 0.03 0.10 0.48 -0.75 4.36 4.21 1avcA1 GLN 24 HB2 0.00 0.01 0.08 -0.04 2.15 2.19 1avcA1 GLN 24 HB3 0.01 0.07 0.13 -0.04 2.02 2.20 1avcA1 GLN 24 HG2 0.05 0.00 -0.32 -0.04 2.40 2.09 1avcA1 GLN 24 HG3 0.04 -0.00 0.01 -0.04 2.39 2.39 1avcA1 GLN 24 HE21 0.04 0.03 -0.01 -0.04 6.97 6.98 1avcA1 GLN 24 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 1avcA1 ASP 25 H 0.05 0.58 -0.07 -0.55 8.40 8.42 1avcA1 ASP 25 HA 0.08 0.04 0.38 -0.75 4.63 4.37 1avcA1 ASP 25 HB2 0.14 0.08 0.13 -0.04 2.71 3.02 1avcA1 ASP 25 HB3 0.12 -0.01 -0.07 -0.04 2.70 2.70 1avcA1 ALA 26 H 0.12 0.51 -0.24 -0.55 8.40 8.25 1avcA1 ALA 26 HA 0.27 0.02 0.38 -0.75 4.34 4.26 1avcA1 ALA 26 HB3 0.28 0.05 0.04 -0.04 1.41 1.73 1avcA1 GLU 27 H 0.15 0.31 -0.35 -0.55 8.60 8.16 1avcA1 GLU 27 HA 0.31 0.05 0.45 -0.75 4.29 4.35 1avcA1 GLU 27 HB2 0.09 0.17 0.24 -0.04 2.09 2.54 1avcA1 GLU 27 HB3 0.11 -0.05 0.04 -0.04 1.99 2.05 1avcA1 GLU 27 HG2 0.05 -0.02 0.03 -0.04 2.34 2.37 1avcA1 GLU 27 HG3 0.04 0.42 0.15 -0.04 2.34 2.90 1avcA1 THR 28 H 0.12 0.62 -0.06 -0.55 8.28 8.41 1avcA1 THR 28 HA 0.09 0.01 0.39 -0.75 4.39 4.13 1avcA1 THR 28 HB 0.07 0.11 0.05 -0.04 4.32 4.51 1avcA1 THR 28 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1avcA1 LEU 29 H 0.15 0.47 -0.33 -0.55 8.37 8.12 1avcA1 LEU 29 HA 0.06 0.00 0.41 -0.75 4.35 4.07 1avcA1 LEU 29 HB2 0.15 0.13 0.15 -0.04 1.64 2.03 1avcA1 LEU 29 HB3 0.09 0.00 -0.09 -0.04 1.64 1.60 1avcA1 LEU 29 HG -0.03 -0.03 -0.04 -0.04 1.64 1.50 1avcA1 LEU 29 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 1avcA1 LEU 29 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1avcA1 TYR 30 H 0.28 0.39 -0.32 -0.55 8.29 8.10 1avcA1 TYR 30 HA 0.03 0.03 0.39 -0.75 4.56 4.25 1avcA1 TYR 30 HB2 -0.36 0.09 0.13 -0.04 3.06 2.88 1avcA1 TYR 30 HB3 -0.10 0.12 0.17 -0.04 2.98 3.13 1avcA1 TYR 30 HD2 -0.56 -0.01 -0.13 -0.04 7.15 6.41 1avcA1 TYR 30 HE2 -0.25 -0.02 -0.05 -0.04 6.85 6.49 1avcA1 ASN 31 H 0.16 0.57 -0.07 -0.55 8.53 8.65 1avcA1 ASN 31 HA 0.04 0.04 0.42 -0.75 4.76 4.50 1avcA1 ASN 31 HB2 0.08 0.05 0.06 -0.04 2.88 3.03 1avcA1 ASN 31 HB3 0.06 -0.04 0.04 -0.04 2.79 2.81 1avcA1 ASN 31 HD21 0.09 -0.04 -0.05 -0.04 7.03 6.99 1avcA1 ASN 31 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.70 1avcA1 ALA 32 H 0.04 0.34 -0.48 -0.55 8.40 7.76 1avcA1 ALA 32 HA 0.02 -0.01 0.48 -0.75 4.34 4.07 1avcA1 ALA 32 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1avcA1 MET 33 H -0.05 0.37 -0.29 -0.55 8.47 7.95 1avcA1 MET 33 HA -0.02 0.05 0.71 -0.75 4.52 4.50 1avcA1 MET 33 HB2 -0.13 0.08 0.07 -0.04 2.15 2.13 1avcA1 MET 33 HB3 -0.05 -0.00 0.14 -0.04 2.03 2.07 1avcA1 MET 33 HG2 -0.01 -0.04 -0.05 -0.04 2.63 2.49 1avcA1 MET 33 HG3 -0.01 -0.08 -0.08 -0.04 2.56 2.34 1avcA1 MET 33 HE3 -0.01 -0.03 -0.33 -0.04 2.10 1.69 1avcA1 LYS 34 H -0.08 0.13 -0.65 -0.55 8.42 7.27 1avcA1 LYS 34 HA -0.16 -0.03 0.44 -0.75 4.32 3.82 1avcA1 LYS 34 HB2 -0.05 0.21 0.19 -0.04 1.87 2.19 1avcA1 LYS 34 HB3 -0.04 -0.07 -0.07 -0.04 1.79 1.58 1avcA1 LYS 34 HG2 -0.06 -0.08 0.04 -0.04 1.46 1.32 1avcA1 LYS 34 HG3 -0.17 0.04 0.01 -0.04 1.46 1.31 1avcA1 LYS 34 HD2 0.10 -0.02 -0.04 -0.04 1.69 1.68 1avcA1 LYS 34 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 1avcA1 LYS 34 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1avcA1 LYS 34 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1avcA1 GLY 35 H -0.13 -0.00 0.14 -0.55 8.43 7.89 1avcA1 GLY 35 HA2 -0.18 -0.08 0.32 -0.51 4.01 3.56 1avcA1 GLY 35 HA3 -0.04 0.08 0.42 -0.51 4.01 3.96 1avcA1 PHE 36 H 0.08 0.03 0.10 -0.55 8.34 8.01 1avcA1 PHE 36 HA 0.00 0.03 0.49 -0.75 4.62 4.39 1avcA1 PHE 36 HB2 -0.00 -0.03 0.19 -0.04 3.15 3.26 1avcA1 PHE 36 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 1avcA1 PHE 36 HD2 0.00 0.01 0.06 -0.04 7.28 7.31 1avcA1 PHE 36 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 1avcA1 PHE 36 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1avcA1 GLY 37 H 0.05 0.14 0.26 -0.55 8.43 8.33 1avcA1 GLY 37 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1avcA1 GLY 37 HA3 0.04 0.01 0.74 -0.51 4.01 4.29 1avcA1 SER 38 H 0.02 0.15 0.25 -0.55 8.46 8.33 1avcA1 SER 38 HA 0.01 0.40 0.48 -0.75 4.49 4.62 1avcA1 SER 38 HB2 0.03 -0.18 -0.21 -0.04 3.95 3.55 1avcA1 SER 38 HB3 0.00 0.10 0.12 -0.04 3.93 4.11 1avcA1 ASP 39 H 0.02 0.83 0.21 -0.55 8.40 8.91 1avcA1 ASP 39 HA 0.01 0.10 0.72 -0.75 4.63 4.70 1avcA1 ASP 39 HB2 0.02 0.18 0.18 -0.04 2.71 3.05 1avcA1 ASP 39 HB3 0.02 -0.03 0.30 -0.04 2.70 2.96 1avcA1 LYS 40 H 0.02 0.49 0.02 -0.55 8.42 8.39 1avcA1 LYS 40 HA 0.14 0.07 0.29 -0.75 4.32 4.06 1avcA1 LYS 40 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 1avcA1 LYS 40 HB3 -0.14 -0.05 -0.02 -0.04 1.79 1.54 1avcA1 LYS 40 HG2 0.31 -0.03 -0.00 -0.04 1.46 1.70 1avcA1 LYS 40 HG3 0.12 0.07 -0.05 -0.04 1.46 1.57 1avcA1 LYS 40 HD2 -0.11 -0.06 0.08 -0.04 1.69 1.55 1avcA1 LYS 40 HD3 -0.05 -0.04 0.05 -0.04 1.68 1.60 1avcA1 LYS 40 HE2 0.01 0.28 0.17 -0.04 2.99 3.40 1avcA1 LYS 40 HE3 -0.01 -0.02 0.11 -0.04 2.99 3.02 1avcA1 GLU 41 H -0.00 0.14 -0.21 -0.55 8.60 7.98 1avcA1 GLU 41 HA -0.00 0.05 0.35 -0.75 4.29 3.94 1avcA1 GLU 41 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1avcA1 GLU 41 HB3 0.00 0.08 -0.09 -0.04 1.99 1.94 1avcA1 GLU 41 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1avcA1 GLU 41 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.33 1avcA1 ALA 42 H 0.02 0.29 -0.35 -0.55 8.40 7.82 1avcA1 ALA 42 HA 0.02 0.11 0.54 -0.75 4.34 4.25 1avcA1 ALA 42 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1avcA1 ILE 43 H 0.05 0.41 -0.01 -0.55 8.25 8.15 1avcA1 ILE 43 HA 0.03 0.05 0.36 -0.75 4.18 3.86 1avcA1 ILE 43 HB 0.13 -0.00 0.07 -0.04 1.89 2.05 1avcA1 ILE 43 HG12 0.02 0.03 -0.05 -0.04 1.49 1.46 1avcA1 ILE 43 HG13 0.04 0.01 -0.05 -0.04 1.21 1.17 1avcA1 ILE 43 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 1avcA1 ILE 43 HD13 0.06 -0.01 -0.32 -0.04 0.88 0.56 1avcA1 ILE 44 H 0.11 0.58 -0.14 -0.55 8.25 8.26 1avcA1 ILE 44 HA 0.07 0.04 0.37 -0.75 4.18 3.91 1avcA1 ILE 44 HB 0.14 -0.02 -0.05 -0.04 1.89 1.92 1avcA1 ILE 44 HG12 0.05 0.10 0.05 -0.04 1.49 1.65 1avcA1 ILE 44 HG13 0.04 0.11 -0.33 -0.04 1.21 0.99 1avcA1 ILE 44 HG23 0.35 0.09 -0.00 -0.04 0.93 1.32 1avcA1 ILE 44 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 1avcA1 ASN 45 H 0.03 0.30 -0.32 -0.55 8.53 7.98 1avcA1 ASN 45 HA -0.01 0.06 0.30 -0.75 4.76 4.36 1avcA1 ASN 45 HB2 0.00 0.17 0.22 -0.04 2.88 3.23 1avcA1 ASN 45 HB3 -0.02 -0.02 -0.06 -0.04 2.79 2.65 1avcA1 ASN 45 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1avcA1 ASN 45 HD22 0.00 0.07 0.00 -0.04 7.74 7.78 1avcA1 LEU 46 H -0.01 0.37 -0.44 -0.55 8.37 7.75 1avcA1 LEU 46 HA -0.09 0.07 0.42 -0.75 4.35 4.00 1avcA1 LEU 46 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1avcA1 LEU 46 HB3 -0.00 0.03 0.17 -0.04 1.64 1.79 1avcA1 LEU 46 HG 0.00 -0.01 -0.22 -0.04 1.64 1.37 1avcA1 LEU 46 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1avcA1 LEU 46 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 1avcA1 ILE 47 H -0.01 0.44 0.06 -0.55 8.25 8.18 1avcA1 ILE 47 HA -0.03 -0.03 0.27 -0.75 4.18 3.64 1avcA1 ILE 47 HB -0.02 0.03 0.05 -0.04 1.89 1.92 1avcA1 ILE 47 HG12 -0.03 -0.06 -0.01 -0.04 1.49 1.35 1avcA1 ILE 47 HG13 -0.02 0.05 0.10 -0.04 1.21 1.30 1avcA1 ILE 47 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.68 1avcA1 ILE 47 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1avcA1 THR 48 H -0.02 0.44 -0.46 -0.55 8.28 7.69 1avcA1 THR 48 HA -0.02 0.05 0.44 -0.75 4.39 4.10 1avcA1 THR 48 HB 0.00 0.40 0.10 -0.04 4.32 4.79 1avcA1 THR 48 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.98 1avcA1 SER 49 H -0.07 0.67 -0.52 -0.55 8.46 7.99 1avcA1 SER 49 HA -0.05 0.14 0.84 -0.75 4.49 4.66 1avcA1 SER 49 HB2 -0.21 0.10 0.24 -0.04 3.95 4.03 1avcA1 SER 49 HB3 -0.28 -0.16 0.22 -0.04 3.93 3.67 1avcA1 ARG 50 H -0.06 0.45 -0.31 -0.55 8.46 7.99 1avcA1 ARG 50 HA -0.05 0.02 0.79 -0.75 4.34 4.34 1avcA1 ARG 50 HB2 -0.07 0.07 -0.08 -0.04 1.90 1.78 1avcA1 ARG 50 HB3 -0.15 -0.21 -0.01 -0.04 1.80 1.39 1avcA1 ARG 50 HG2 -0.16 0.10 -0.82 -0.04 1.67 0.75 1avcA1 ARG 50 HG3 -0.04 -0.08 -0.28 -0.04 1.67 1.23 1avcA1 ARG 50 HD2 0.05 -0.15 -0.09 -0.04 3.22 2.99 1avcA1 ARG 50 HD3 -0.05 0.11 0.01 -0.04 3.22 3.25 1avcA1 SER 51 H -0.11 -0.05 0.09 -0.55 8.46 7.85 1avcA1 SER 51 HA -0.03 0.25 0.31 -0.75 4.49 4.27 1avcA1 SER 51 HB2 -0.06 -0.17 0.09 -0.04 3.95 3.77 1avcA1 SER 51 HB3 -0.06 0.14 -0.06 -0.04 3.93 3.91 1avcA1 ASN 52 H -0.01 0.21 0.17 -0.55 8.53 8.36 1avcA1 ASN 52 HA -0.02 0.28 0.42 -0.75 4.76 4.69 1avcA1 ASN 52 HB2 -0.00 0.15 0.15 -0.04 2.88 3.14 1avcA1 ASN 52 HB3 0.00 -0.11 0.13 -0.04 2.79 2.77 1avcA1 ASN 52 HD21 0.01 0.22 -0.17 -0.04 7.03 7.05 1avcA1 ASN 52 HD22 0.00 0.12 -0.02 -0.04 7.74 7.80 1avcA1 LYS 53 H -0.04 0.04 -0.26 -0.55 8.42 7.61 1avcA1 LYS 53 HA -0.01 0.14 0.51 -0.75 4.32 4.21 1avcA1 LYS 53 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1avcA1 LYS 53 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.75 1avcA1 LYS 53 HG2 -0.04 0.01 -0.50 -0.04 1.46 0.88 1avcA1 LYS 53 HG3 0.00 0.03 -0.02 -0.04 1.46 1.42 1avcA1 LYS 53 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 1avcA1 LYS 53 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1avcA1 LYS 53 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.94 1avcA1 LYS 53 HE3 -0.07 -0.05 0.03 -0.04 2.99 2.86 1avcA1 GLN 54 H -0.14 0.08 -0.20 -0.55 8.47 7.66 1avcA1 GLN 54 HA -0.20 0.05 0.47 -0.75 4.36 3.92 1avcA1 GLN 54 HB2 -0.32 0.09 0.13 -0.04 2.15 2.00 1avcA1 GLN 54 HB3 -0.76 0.04 -0.01 -0.04 2.02 1.25 1avcA1 GLN 54 HG2 -1.77 0.05 0.07 -0.04 2.40 0.70 1avcA1 GLN 54 HG3 -0.43 -0.06 0.06 -0.04 2.39 1.92 1avcA1 GLN 54 HE21 -0.10 0.25 0.12 -0.04 6.97 7.19 1avcA1 GLN 54 HE22 -0.32 0.01 0.05 -0.04 7.69 7.39 1avcA1 ARG 55 H -0.06 0.61 -0.27 -0.55 8.46 8.19 1avcA1 ARG 55 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1avcA1 ARG 55 HB2 -0.02 0.11 0.12 -0.04 1.90 2.07 1avcA1 ARG 55 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.73 1avcA1 ARG 55 HG2 -0.02 -0.13 -0.03 -0.04 1.67 1.45 1avcA1 ARG 55 HG3 -0.04 0.13 -0.20 -0.04 1.67 1.52 1avcA1 ARG 55 HD2 -0.02 0.13 0.03 -0.04 3.22 3.31 1avcA1 ARG 55 HD3 -0.03 -0.12 -0.12 -0.04 3.22 2.91 1avcA1 GLN 56 H 0.00 0.31 -0.46 -0.55 8.47 7.77 1avcA1 GLN 56 HA 0.01 0.08 0.43 -0.75 4.36 4.13 1avcA1 GLN 56 HB2 0.01 0.16 0.22 -0.04 2.15 2.51 1avcA1 GLN 56 HB3 0.01 -0.07 0.00 -0.04 2.02 1.92 1avcA1 GLN 56 HG2 -0.00 0.29 0.10 -0.04 2.40 2.74 1avcA1 GLN 56 HG3 0.00 -0.11 0.06 -0.04 2.39 2.29 1avcA1 GLN 56 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.86 1avcA1 GLN 56 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.58 1avcA1 GLU 57 H 0.08 0.37 -0.18 -0.55 8.60 8.32 1avcA1 GLU 57 HA 0.09 0.04 0.46 -0.75 4.29 4.12 1avcA1 GLU 57 HB2 0.26 0.10 0.24 -0.04 2.09 2.65 1avcA1 GLU 57 HB3 0.29 -0.07 0.01 -0.04 1.99 2.18 1avcA1 GLU 57 HG2 0.10 -0.02 0.07 -0.04 2.34 2.45 1avcA1 GLU 57 HG3 0.13 0.05 0.05 -0.04 2.34 2.52 1avcA1 ILE 58 H 0.18 0.70 -0.08 -0.55 8.25 8.49 1avcA1 ILE 58 HA 0.15 -0.02 0.38 -0.75 4.18 3.94 1avcA1 ILE 58 HB 0.10 0.16 0.15 -0.04 1.89 2.26 1avcA1 ILE 58 HG12 0.26 -0.08 0.05 -0.04 1.49 1.68 1avcA1 ILE 58 HG13 0.41 0.15 0.06 -0.04 1.21 1.79 1avcA1 ILE 58 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.74 1avcA1 ILE 58 HD13 0.16 -0.00 -0.17 -0.04 0.88 0.83 1avcA1 CYS 59 H 0.06 0.78 -0.11 -0.55 8.50 8.67 1avcA1 CYS 59 HA 0.03 -0.06 0.38 -0.75 4.58 4.17 1avcA1 CYS 59 HB2 -0.03 -0.02 0.10 -0.04 2.97 2.98 1avcA1 CYS 59 HB3 0.01 0.20 0.19 -0.04 2.97 3.33 1avcA1 GLN 60 H 0.07 0.31 -0.73 -0.55 8.47 7.57 1avcA1 GLN 60 HA 0.05 0.03 0.58 -0.75 4.36 4.28 1avcA1 GLN 60 HB2 0.05 0.15 0.32 -0.04 2.15 2.63 1avcA1 GLN 60 HB3 0.04 -0.07 0.02 -0.04 2.02 1.97 1avcA1 GLN 60 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1avcA1 GLN 60 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 1avcA1 GLN 60 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1avcA1 GLN 60 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1avcA1 ASN 61 H 0.08 0.66 0.14 -0.55 8.53 8.87 1avcA1 ASN 61 HA 0.02 0.01 0.45 -0.75 4.76 4.48 1avcA1 ASN 61 HB2 0.08 0.15 0.08 -0.04 2.88 3.15 1avcA1 ASN 61 HB3 0.03 -0.03 -0.03 -0.04 2.79 2.72 1avcA1 ASN 61 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.92 1avcA1 ASN 61 HD22 0.05 0.22 -0.14 -0.04 7.74 7.83 1avcA1 TYR 62 H 0.23 0.54 -0.28 -0.55 8.29 8.24 1avcA1 TYR 62 HA 0.22 0.03 0.38 -0.75 4.56 4.44 1avcA1 TYR 62 HB2 0.13 0.04 0.06 -0.04 3.06 3.25 1avcA1 TYR 62 HB3 0.09 0.10 0.07 -0.04 2.98 3.20 1avcA1 TYR 62 HD2 0.14 0.13 -0.21 -0.04 7.15 7.18 1avcA1 TYR 62 HE2 0.06 -0.04 -0.32 -0.04 6.85 6.51 1avcA1 LYS 63 H 0.20 0.34 -0.24 -0.55 8.42 8.17 1avcA1 LYS 63 HA 0.18 0.30 0.51 -0.75 4.32 4.56 1avcA1 LYS 63 HB2 0.11 0.04 0.24 -0.04 1.87 2.22 1avcA1 LYS 63 HB3 0.06 0.13 0.17 -0.04 1.79 2.11 1avcA1 LYS 63 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 1avcA1 LYS 63 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 1avcA1 LYS 63 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1avcA1 LYS 63 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1avcA1 LYS 63 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 1avcA1 LYS 63 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 1avcA1 SER 64 H 0.02 0.28 -0.32 -0.55 8.46 7.90 1avcA1 SER 64 HA -0.03 0.14 0.74 -0.75 4.49 4.59 1avcA1 SER 64 HB2 -0.04 -0.02 0.06 -0.04 3.95 3.90 1avcA1 SER 64 HB3 -0.02 0.03 0.09 -0.04 3.93 4.00 1avcA1 LEU 65 H -0.14 0.74 0.17 -0.55 8.37 8.60 1avcA1 LEU 65 HA -0.34 0.01 0.37 -0.75 4.35 3.63 1avcA1 LEU 65 HB2 -0.28 0.36 0.20 -0.04 1.64 1.88 1avcA1 LEU 65 HB3 -1.15 -0.01 -0.04 -0.04 1.64 0.39 1avcA1 LEU 65 HG -0.46 -0.01 0.06 -0.04 1.64 1.18 1avcA1 LEU 65 HD13 -0.19 -0.01 0.04 -0.04 0.93 0.73 1avcA1 LEU 65 HD23 -0.14 -0.03 0.01 -0.04 0.89 0.69 1avcA1 TYR 66 H -0.15 0.01 -0.66 -0.55 8.29 6.94 1avcA1 TYR 66 HA -0.21 0.17 0.78 -0.75 4.56 4.55 1avcA1 TYR 66 HB2 -0.46 0.03 -0.04 -0.04 3.06 2.54 1avcA1 TYR 66 HB3 -0.25 -0.04 0.03 -0.04 2.98 2.69 1avcA1 TYR 66 HD2 -0.79 0.04 -0.01 -0.04 7.15 6.35 1avcA1 TYR 66 HE2 -0.55 -0.04 -0.15 -0.04 6.85 6.07 1avcA1 GLY 67 H -0.01 0.11 -0.22 -0.55 8.43 7.77 1avcA1 GLY 67 HA2 0.02 0.21 0.46 -0.51 4.01 4.19 1avcA1 GLY 67 HA3 0.01 0.01 0.50 -0.51 4.01 4.02 1avcA1 LYS 68 H 0.11 0.13 -0.18 -0.55 8.42 7.93 1avcA1 LYS 68 HA 0.10 0.20 0.87 -0.75 4.32 4.73 1avcA1 LYS 68 HB2 0.30 -0.03 -0.19 -0.04 1.87 1.91 1avcA1 LYS 68 HB3 0.20 -0.06 -0.04 -0.04 1.79 1.85 1avcA1 LYS 68 HG2 0.08 0.01 -0.13 -0.04 1.46 1.38 1avcA1 LYS 68 HG3 0.09 0.20 -0.52 -0.04 1.46 1.19 1avcA1 LYS 68 HD2 0.16 0.06 -0.07 -0.04 1.69 1.80 1avcA1 LYS 68 HD3 0.12 -0.05 -0.12 -0.04 1.68 1.59 1avcA1 LYS 68 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 1avcA1 LYS 68 HE3 0.08 0.00 -0.06 -0.04 2.99 2.97 1avcA1 ASP 69 H 0.11 0.19 0.08 -0.55 8.40 8.24 1avcA1 ASP 69 HA 0.10 0.20 0.78 -0.75 4.63 4.95 1avcA1 ASP 69 HB2 0.04 0.14 0.07 -0.04 2.71 2.92 1avcA1 ASP 69 HB3 0.03 -0.08 0.19 -0.04 2.70 2.80 1avcA1 LEU 70 H -0.02 0.32 0.13 -0.55 8.37 8.26 1avcA1 LEU 70 HA -0.60 0.10 0.28 -0.75 4.35 3.38 1avcA1 LEU 70 HB2 -0.61 0.07 0.10 -0.04 1.64 1.16 1avcA1 LEU 70 HB3 -0.19 -0.00 0.12 -0.04 1.64 1.53 1avcA1 LEU 70 HG -0.22 0.01 -0.23 -0.04 1.64 1.16 1avcA1 LEU 70 HD13 -0.63 -0.00 -0.03 -0.04 0.93 0.23 1avcA1 LEU 70 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 1avcA1 ILE 71 H -0.07 0.11 -0.16 -0.55 8.25 7.58 1avcA1 ILE 71 HA -0.07 0.13 0.44 -0.75 4.18 3.92 1avcA1 ILE 71 HB -0.04 -0.04 0.04 -0.04 1.89 1.81 1avcA1 ILE 71 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.44 1avcA1 ILE 71 HG13 -0.06 -0.05 -0.04 -0.04 1.21 1.02 1avcA1 ILE 71 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1avcA1 ILE 71 HD13 -0.04 0.03 -0.14 -0.04 0.88 0.69 1avcA1 ALA 72 H -0.02 0.04 -0.23 -0.55 8.40 7.64 1avcA1 ALA 72 HA 0.01 0.09 0.39 -0.75 4.34 4.07 1avcA1 ALA 72 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1avcA1 ASP 73 H -0.01 0.69 -0.13 -0.55 8.40 8.40 1avcA1 ASP 73 HA 0.04 0.05 0.40 -0.75 4.63 4.36 1avcA1 ASP 73 HB2 -0.06 0.03 0.05 -0.04 2.71 2.69 1avcA1 ASP 73 HB3 0.02 0.02 -0.08 -0.04 2.70 2.62 1avcA1 LEU 74 H -0.06 0.50 -0.24 -0.55 8.37 8.03 1avcA1 LEU 74 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1avcA1 LEU 74 HB2 -0.07 0.08 0.17 -0.04 1.64 1.78 1avcA1 LEU 74 HB3 -0.09 -0.08 -0.11 -0.04 1.64 1.33 1avcA1 LEU 74 HG -0.13 0.08 0.02 -0.04 1.64 1.56 1avcA1 LEU 74 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.58 1avcA1 LEU 74 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1avcA1 LYS 75 H -0.01 0.53 -0.25 -0.55 8.42 8.14 1avcA1 LYS 75 HA -0.02 -0.06 0.30 -0.75 4.32 3.79 1avcA1 LYS 75 HB2 0.02 0.12 0.17 -0.04 1.87 2.13 1avcA1 LYS 75 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 1avcA1 LYS 75 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1avcA1 LYS 75 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1avcA1 LYS 75 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1avcA1 LYS 75 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1avcA1 LYS 75 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1avcA1 LYS 75 HE3 -0.01 0.03 -0.14 -0.04 2.99 2.83 1avcA1 TYR 76 H 0.13 0.26 -0.51 -0.55 8.29 7.62 1avcA1 TYR 76 HA -0.01 0.06 0.61 -0.75 4.56 4.47 1avcA1 TYR 76 HB2 -0.01 -0.05 0.08 -0.04 3.06 3.04 1avcA1 TYR 76 HB3 -0.02 0.13 0.20 -0.04 2.98 3.25 1avcA1 TYR 76 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 1avcA1 TYR 76 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.77 1avcA1 GLU 77 H 0.09 0.46 0.09 -0.55 8.60 8.70 1avcA1 GLU 77 HA -0.23 0.04 0.44 -0.75 4.29 3.78 1avcA1 GLU 77 HB2 0.05 0.09 0.13 -0.04 2.09 2.32 1avcA1 GLU 77 HB3 0.00 -0.10 -0.07 -0.04 1.99 1.78 1avcA1 GLU 77 HG2 0.00 -0.01 0.06 -0.04 2.34 2.34 1avcA1 GLU 77 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.24 1avcA1 LEU 78 H -0.04 0.37 -0.51 -0.55 8.37 7.64 1avcA1 LEU 78 HA 0.04 0.11 0.89 -0.75 4.35 4.64 1avcA1 LEU 78 HB2 -0.07 0.13 -0.08 -0.04 1.64 1.57 1avcA1 LEU 78 HB3 -0.02 -0.21 -0.03 -0.04 1.64 1.34 1avcA1 LEU 78 HG -0.03 0.09 -0.17 -0.04 1.64 1.49 1avcA1 LEU 78 HD13 -0.34 -0.04 -0.14 -0.04 0.93 0.37 1avcA1 LEU 78 HD23 0.18 0.07 -0.28 -0.04 0.89 0.82 1avcA1 THR 79 H 0.10 0.16 0.15 -0.55 8.28 8.14 1avcA1 THR 79 HA -0.01 0.15 0.56 -0.75 4.39 4.35 1avcA1 THR 79 HB -0.02 0.07 -0.34 -0.04 4.32 3.99 1avcA1 THR 79 HG23 -0.00 -0.04 -0.18 -0.04 1.22 0.96 1avcA1 GLY 80 H -0.01 0.23 0.16 -0.55 8.43 8.26 1avcA1 GLY 80 HA2 -0.03 0.12 0.37 -0.51 4.01 3.96 1avcA1 GLY 80 HA3 -0.00 0.14 0.76 -0.51 4.01 4.40 1avcA1 LYS 81 H -0.13 0.23 0.19 -0.55 8.42 8.16 1avcA1 LYS 81 HA -0.10 0.10 0.41 -0.75 4.32 3.98 1avcA1 LYS 81 HB2 -0.59 -0.00 0.17 -0.04 1.87 1.41 1avcA1 LYS 81 HB3 -1.02 0.05 -0.03 -0.04 1.79 0.75 1avcA1 LYS 81 HG2 -0.33 0.00 0.02 -0.04 1.46 1.11 1avcA1 LYS 81 HG3 -0.16 0.01 0.05 -0.04 1.46 1.31 1avcA1 LYS 81 HD2 -0.15 0.06 0.05 -0.04 1.69 1.61 1avcA1 LYS 81 HD3 -0.19 -0.04 0.10 -0.04 1.68 1.51 1avcA1 LYS 81 HE2 -0.32 -0.02 0.08 -0.04 2.99 2.69 1avcA1 LYS 81 HE3 -0.67 -0.01 0.04 -0.04 2.99 2.31 1avcA1 PHE 82 H 0.10 0.12 -0.19 -0.55 8.34 7.81 1avcA1 PHE 82 HA 0.22 0.06 0.33 -0.75 4.62 4.47 1avcA1 PHE 82 HB2 0.08 -0.13 0.11 -0.04 3.15 3.17 1avcA1 PHE 82 HB3 0.01 0.16 0.04 -0.04 3.06 3.23 1avcA1 PHE 82 HD2 0.05 0.03 -0.12 -0.04 7.28 7.20 1avcA1 PHE 82 HE2 0.00 0.08 -0.09 -0.04 7.38 7.33 1avcA1 PHE 82 HZ 0.00 0.04 -0.05 -0.04 7.32 7.27 1avcA1 GLU 83 H 0.01 0.30 -0.70 -0.55 8.60 7.66 1avcA1 GLU 83 HA -0.31 0.08 0.35 -0.75 4.29 3.65 1avcA1 GLU 83 HB2 -0.04 -0.12 -0.29 -0.04 2.09 1.60 1avcA1 GLU 83 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.94 1avcA1 GLU 83 HG2 -0.08 -0.11 -0.22 -0.04 2.34 1.89 1avcA1 GLU 83 HG3 -0.07 0.12 -0.27 -0.04 2.34 2.08 1avcA1 ARG 84 H -0.03 0.29 -0.11 -0.55 8.46 8.05 1avcA1 ARG 84 HA -0.02 0.06 0.29 -0.75 4.34 3.91 1avcA1 ARG 84 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1avcA1 ARG 84 HB3 0.02 0.07 0.08 -0.04 1.80 1.93 1avcA1 ARG 84 HG2 0.03 0.02 -0.19 -0.04 1.67 1.48 1avcA1 ARG 84 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 1avcA1 ARG 84 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1avcA1 ARG 84 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1avcA1 LEU 85 H 0.03 0.43 -0.34 -0.55 8.37 7.94 1avcA1 LEU 85 HA 0.02 0.06 0.30 -0.75 4.35 3.98 1avcA1 LEU 85 HB2 0.19 -0.02 0.01 -0.04 1.64 1.79 1avcA1 LEU 85 HB3 0.05 0.04 0.06 -0.04 1.64 1.75 1avcA1 LEU 85 HG -0.00 0.04 -0.28 -0.04 1.64 1.36 1avcA1 LEU 85 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1avcA1 LEU 85 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 1avcA1 ILE 86 H -0.23 0.44 -0.12 -0.55 8.25 7.79 1avcA1 ILE 86 HA -0.12 0.06 0.28 -0.75 4.18 3.65 1avcA1 ILE 86 HB -0.37 0.03 0.08 -0.04 1.89 1.59 1avcA1 ILE 86 HG12 -0.64 0.14 0.10 -0.04 1.49 1.05 1avcA1 ILE 86 HG13 -1.15 -0.07 -0.06 -0.04 1.21 -0.11 1avcA1 ILE 86 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.52 1avcA1 ILE 86 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1avcA1 VAL 87 H -0.12 0.75 -0.13 -0.55 8.24 8.19 1avcA1 VAL 87 HA -0.07 -0.00 0.37 -0.75 4.13 3.67 1avcA1 VAL 87 HB -0.04 0.08 -0.01 -0.04 2.12 2.10 1avcA1 VAL 87 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.74 1avcA1 VAL 87 HG23 -0.07 0.00 -0.08 -0.04 0.95 0.76 1avcA1 GLY 88 H -0.03 0.51 -0.38 -0.55 8.43 7.98 1avcA1 GLY 88 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1avcA1 GLY 88 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 1avcA1 LEU 89 H -0.04 0.36 -0.47 -0.55 8.37 7.68 1avcA1 LEU 89 HA -0.01 0.06 0.47 -0.75 4.35 4.11 1avcA1 LEU 89 HB2 -0.04 0.13 0.08 -0.04 1.64 1.76 1avcA1 LEU 89 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1avcA1 LEU 89 HG -0.02 0.02 -0.09 -0.04 1.64 1.50 1avcA1 LEU 89 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.62 1avcA1 LEU 89 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 1avcA1 MET 90 H -0.03 0.29 -0.45 -0.55 8.47 7.73 1avcA1 MET 90 HA -0.03 0.07 0.60 -0.75 4.52 4.41 1avcA1 MET 90 HB2 -0.04 0.13 0.09 -0.04 2.15 2.28 1avcA1 MET 90 HB3 -0.05 -0.13 -0.04 -0.04 2.03 1.77 1avcA1 MET 90 HG2 -0.06 0.29 -0.04 -0.04 2.63 2.77 1avcA1 MET 90 HG3 -0.07 -0.11 -0.10 -0.04 2.56 2.24 1avcA1 MET 90 HE3 -0.05 -0.03 -0.04 -0.04 2.10 1.94 1avcA1 ARG 91 H -0.01 0.26 -0.15 -0.55 8.46 8.01 1avcA1 ARG 91 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1avcA1 ARG 91 HB2 0.03 0.11 0.06 -0.04 1.90 2.06 1avcA1 ARG 91 HB3 0.08 -0.05 -0.24 -0.04 1.80 1.55 1avcA1 ARG 91 HG2 0.02 -0.04 -0.04 -0.04 1.67 1.58 1avcA1 ARG 91 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 1avcA1 ARG 91 HD2 0.08 -0.01 -0.10 -0.04 3.22 3.14 1avcA1 ARG 91 HD3 0.11 0.04 -0.14 -0.04 3.22 3.19 1avcA1 PRO 92 HA 0.04 0.19 0.44 -0.51 4.44 4.59 1avcA1 PRO 92 HB2 0.18 -0.21 0.06 -0.04 2.28 2.28 1avcA1 PRO 92 HB3 0.05 0.06 0.12 -0.04 2.02 2.20 1avcA1 PRO 92 HG2 -0.23 0.02 0.10 -0.04 2.03 1.87 1avcA1 PRO 92 HG3 -0.07 0.11 0.10 -0.04 2.03 2.14 1avcA1 PRO 92 HD2 -0.01 0.01 0.16 -0.04 3.68 3.80 1avcA1 PRO 92 HD3 -0.07 0.19 0.22 -0.04 3.65 3.95 1avcA1 PRO 93 HA 0.04 0.15 0.38 -0.51 4.44 4.50 1avcA1 PRO 93 HB2 0.05 -0.07 0.10 -0.04 2.28 2.32 1avcA1 PRO 93 HB3 0.03 0.07 0.10 -0.04 2.02 2.19 1avcA1 PRO 93 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 1avcA1 PRO 93 HG3 0.03 0.11 0.12 -0.04 2.03 2.24 1avcA1 PRO 93 HD2 0.05 0.05 0.21 -0.04 3.68 3.94 1avcA1 PRO 93 HD3 0.03 0.28 0.19 -0.04 3.65 4.11 1avcA1 ALA 94 H 0.10 0.10 -0.19 -0.55 8.40 7.86 1avcA1 ALA 94 HA 0.04 0.08 0.43 -0.75 4.34 4.13 1avcA1 ALA 94 HB3 0.05 0.06 -0.00 -0.04 1.41 1.47 1avcA1 TYR 95 H 0.32 0.18 -0.14 -0.55 8.29 8.10 1avcA1 TYR 95 HA 0.06 0.05 0.47 -0.75 4.56 4.38 1avcA1 TYR 95 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1avcA1 TYR 95 HB3 0.00 0.02 0.03 -0.04 2.98 2.99 1avcA1 TYR 95 HD2 -0.04 -0.03 0.05 -0.04 7.15 7.09 1avcA1 TYR 95 HE2 -0.04 0.01 0.01 -0.04 6.85 6.79 1avcA1 ALA 96 H 0.13 0.48 -0.44 -0.55 8.40 8.01 1avcA1 ALA 96 HA 0.10 0.05 0.44 -0.75 4.34 4.18 1avcA1 ALA 96 HB3 0.05 0.07 -0.06 -0.04 1.41 1.44 1avcA1 ASP 97 H 0.07 0.45 -0.08 -0.55 8.40 8.29 1avcA1 ASP 97 HA 0.06 0.02 0.38 -0.75 4.63 4.34 1avcA1 ASP 97 HB2 0.05 0.15 0.20 -0.04 2.71 3.07 1avcA1 ASP 97 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.62 1avcA1 ALA 98 H 0.08 0.48 -0.18 -0.55 8.40 8.23 1avcA1 ALA 98 HA 0.22 -0.02 0.30 -0.75 4.34 4.09 1avcA1 ALA 98 HB3 0.19 0.05 -0.03 -0.04 1.41 1.58 1avcA1 LYS 99 H 0.16 0.36 -0.52 -0.55 8.42 7.87 1avcA1 LYS 99 HA 0.18 0.03 0.41 -0.75 4.32 4.19 1avcA1 LYS 99 HB2 0.18 -0.00 0.08 -0.04 1.87 2.09 1avcA1 LYS 99 HB3 0.12 0.21 0.20 -0.04 1.79 2.28 1avcA1 LYS 99 HG2 0.07 0.02 -0.08 -0.04 1.46 1.43 1avcA1 LYS 99 HG3 0.07 -0.09 -0.43 -0.04 1.46 0.97 1avcA1 LYS 99 HD2 0.10 0.03 -0.03 -0.04 1.69 1.75 1avcA1 LYS 99 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1avcA1 LYS 99 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1avcA1 LYS 99 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.87 1avcA1 GLU 100 H 0.08 0.52 -0.07 -0.55 8.60 8.59 1avcA1 GLU 100 HA 0.05 -0.02 0.35 -0.75 4.29 3.91 1avcA1 GLU 100 HB2 0.06 0.16 0.15 -0.04 2.09 2.42 1avcA1 GLU 100 HB3 0.06 -0.10 -0.01 -0.04 1.99 1.89 1avcA1 GLU 100 HG2 0.06 0.22 0.09 -0.04 2.34 2.66 1avcA1 GLU 100 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1avcA1 ILE 101 H 0.09 0.60 -0.23 -0.55 8.25 8.15 1avcA1 ILE 101 HA 0.04 -0.05 0.32 -0.75 4.18 3.75 1avcA1 ILE 101 HB 0.12 0.13 0.03 -0.04 1.89 2.13 1avcA1 ILE 101 HG12 0.06 0.23 -0.03 -0.04 1.49 1.70 1avcA1 ILE 101 HG13 0.02 -0.05 -0.13 -0.04 1.21 1.01 1avcA1 ILE 101 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1avcA1 ILE 101 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 1avcA1 LYS 102 H 0.08 0.53 -0.26 -0.55 8.42 8.23 1avcA1 LYS 102 HA 0.05 -0.02 0.31 -0.75 4.32 3.91 1avcA1 LYS 102 HB2 -0.22 0.19 0.23 -0.04 1.87 2.03 1avcA1 LYS 102 HB3 -0.17 -0.00 0.08 -0.04 1.79 1.66 1avcA1 LYS 102 HG2 -0.45 -0.05 -0.02 -0.04 1.46 0.90 1avcA1 LYS 102 HG3 -1.81 -0.01 -0.05 -0.04 1.46 -0.44 1avcA1 LYS 102 HD2 -0.49 -0.01 -0.06 -0.04 1.69 1.09 1avcA1 LYS 102 HD3 -0.21 0.02 -0.16 -0.04 1.68 1.29 1avcA1 LYS 102 HE2 -0.14 -0.01 -0.07 -0.04 2.99 2.73 1avcA1 LYS 102 HE3 -0.13 -0.02 -0.09 -0.04 2.99 2.72 1avcA1 ASP 103 H 0.01 0.59 -0.04 -0.55 8.40 8.42 1avcA1 ASP 103 HA -0.00 0.10 0.38 -0.75 4.63 4.35 1avcA1 ASP 103 HB2 0.03 0.05 0.08 -0.04 2.71 2.83 1avcA1 ASP 103 HB3 0.02 -0.08 0.02 -0.04 2.70 2.61 1avcA1 ALA 104 H 0.03 0.46 -0.33 -0.55 8.40 8.01 1avcA1 ALA 104 HA 0.03 -0.16 0.40 -0.75 4.34 3.85 1avcA1 ALA 104 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1avcA1 ILE 105 H 0.03 0.55 -0.09 -0.55 8.25 8.19 1avcA1 ILE 105 HA 0.03 0.11 0.72 -0.75 4.18 4.28 1avcA1 ILE 105 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1avcA1 ILE 105 HG12 0.04 0.28 0.02 -0.04 1.49 1.79 1avcA1 ILE 105 HG13 0.04 0.05 -0.31 -0.04 1.21 0.94 1avcA1 ILE 105 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.78 1avcA1 ILE 105 HD13 0.02 -0.05 -0.18 -0.04 0.88 0.63 1avcA1 SER 106 H 0.01 0.33 -0.41 -0.55 8.46 7.85 1avcA1 SER 106 HA 0.01 0.12 0.98 -0.75 4.49 4.84 1avcA1 SER 106 HB2 -0.03 0.12 0.01 -0.04 3.95 4.01 1avcA1 SER 106 HB3 -0.02 -0.10 -0.05 -0.04 3.93 3.71 1avcA1 GLY 107 H 0.01 0.31 0.12 -0.55 8.43 8.32 1avcA1 GLY 107 HA2 0.00 -0.05 0.26 -0.51 4.01 3.72 1avcA1 GLY 107 HA3 0.01 0.10 0.77 -0.51 4.01 4.38 1avcA1 ILE 108 H 0.01 0.03 0.08 -0.55 8.25 7.82 1avcA1 ILE 108 HA 0.00 0.11 0.58 -0.75 4.18 4.12 1avcA1 ILE 108 HB 0.00 -0.22 0.23 -0.04 1.89 1.86 1avcA1 ILE 108 HG12 0.00 -0.01 0.12 -0.04 1.49 1.56 1avcA1 ILE 108 HG13 0.00 -0.00 0.06 -0.04 1.21 1.23 1avcA1 ILE 108 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 1avcA1 ILE 108 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1avcA1 GLY 109 H 0.01 -0.03 0.04 -0.55 8.43 7.90 1avcA1 GLY 109 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 1avcA1 GLY 109 HA3 0.01 -0.10 0.35 -0.51 4.01 3.76 1avcA1 THR 110 H 0.01 0.07 0.04 -0.55 8.28 7.85 1avcA1 THR 110 HA 0.02 0.59 0.66 -0.75 4.39 4.90 1avcA1 THR 110 HB 0.01 -0.15 0.05 -0.04 4.32 4.19 1avcA1 THR 110 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.97 1avcA1 ASP 111 H 0.03 0.45 0.13 -0.55 8.40 8.47 1avcA1 ASP 111 HA 0.03 0.04 0.58 -0.75 4.63 4.53 1avcA1 ASP 111 HB2 0.03 0.14 0.12 -0.04 2.71 2.96 1avcA1 ASP 111 HB3 0.05 0.01 0.23 -0.04 2.70 2.95 1avcA1 GLU 112 H 0.03 0.36 0.31 -0.55 8.60 8.76 1avcA1 GLU 112 HA 0.16 0.13 0.44 -0.75 4.29 4.27 1avcA1 GLU 112 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.96 1avcA1 GLU 112 HB3 -0.07 0.04 0.07 -0.04 1.99 1.99 1avcA1 GLU 112 HG2 -0.14 -0.02 0.08 -0.04 2.34 2.22 1avcA1 GLU 112 HG3 -0.03 0.31 0.22 -0.04 2.34 2.80 1avcA1 LYS 113 H 0.05 0.10 -0.11 -0.55 8.42 7.91 1avcA1 LYS 113 HA 0.09 0.11 0.35 -0.75 4.32 4.12 1avcA1 LYS 113 HB2 0.05 -0.03 0.00 -0.04 1.87 1.85 1avcA1 LYS 113 HB3 0.06 0.09 -0.03 -0.04 1.79 1.87 1avcA1 LYS 113 HG2 0.04 0.05 -0.00 -0.04 1.46 1.51 1avcA1 LYS 113 HG3 0.03 -0.10 0.07 -0.04 1.46 1.41 1avcA1 LYS 113 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1avcA1 LYS 113 HD3 0.03 0.08 -0.03 -0.04 1.68 1.72 1avcA1 LYS 113 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1avcA1 LYS 113 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 1avcA1 CYS 114 H 0.08 0.11 -0.40 -0.55 8.50 7.74 1avcA1 CYS 114 HA 0.10 0.10 0.43 -0.75 4.58 4.45 1avcA1 CYS 114 HB2 0.06 -0.03 0.00 -0.04 2.97 2.96 1avcA1 CYS 114 HB3 0.07 0.15 0.06 -0.04 2.97 3.20 1avcA1 LEU 115 H 0.10 0.36 -0.16 -0.55 8.37 8.13 1avcA1 LEU 115 HA 0.06 0.03 0.32 -0.75 4.35 4.00 1avcA1 LEU 115 HB2 0.18 -0.01 0.16 -0.04 1.64 1.92 1avcA1 LEU 115 HB3 0.12 -0.00 -0.10 -0.04 1.64 1.61 1avcA1 LEU 115 HG 0.05 -0.01 -0.06 -0.04 1.64 1.58 1avcA1 LEU 115 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 1avcA1 LEU 115 HD23 0.14 0.02 -0.21 -0.04 0.89 0.80 1avcA1 ILE 116 H 0.15 0.55 -0.34 -0.55 8.25 8.06 1avcA1 ILE 116 HA 0.05 0.05 0.37 -0.75 4.18 3.89 1avcA1 ILE 116 HB 0.16 0.06 0.05 -0.04 1.89 2.12 1avcA1 ILE 116 HG12 0.28 -0.06 -0.04 -0.04 1.49 1.63 1avcA1 ILE 116 HG13 0.38 0.05 -0.01 -0.04 1.21 1.59 1avcA1 ILE 116 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 1avcA1 ILE 116 HD13 0.23 -0.04 -0.17 -0.04 0.88 0.85 1avcA1 GLU 117 H 0.15 0.41 -0.23 -0.55 8.60 8.38 1avcA1 GLU 117 HA 0.32 0.03 0.31 -0.75 4.29 4.19 1avcA1 GLU 117 HB2 0.19 0.10 0.12 -0.04 2.09 2.46 1avcA1 GLU 117 HB3 0.18 0.02 0.13 -0.04 1.99 2.28 1avcA1 GLU 117 HG2 0.51 -0.02 -0.20 -0.04 2.34 2.59 1avcA1 GLU 117 HG3 0.34 -0.02 -0.04 -0.04 2.34 2.57 1avcA1 ILE 118 H 0.11 0.55 -0.20 -0.55 8.25 8.16 1avcA1 ILE 118 HA 0.14 0.04 0.50 -0.75 4.18 4.11 1avcA1 ILE 118 HB 0.06 0.06 0.09 -0.04 1.89 2.06 1avcA1 ILE 118 HG12 0.09 -0.03 -0.03 -0.04 1.49 1.47 1avcA1 ILE 118 HG13 0.11 -0.01 -0.03 -0.04 1.21 1.24 1avcA1 ILE 118 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 1avcA1 ILE 118 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.81 1avcA1 LEU 119 H 0.02 0.41 -0.01 -0.55 8.37 8.25 1avcA1 LEU 119 HA -0.02 0.01 0.29 -0.75 4.35 3.88 1avcA1 LEU 119 HB2 -0.03 0.43 0.19 -0.04 1.64 2.19 1avcA1 LEU 119 HB3 -0.07 -0.02 -0.09 -0.04 1.64 1.43 1avcA1 LEU 119 HG -0.07 0.06 -0.03 -0.04 1.64 1.56 1avcA1 LEU 119 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1avcA1 LEU 119 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 1avcA1 ALA 120 H -0.02 0.36 -0.52 -0.55 8.40 7.67 1avcA1 ALA 120 HA -0.09 0.13 0.62 -0.75 4.34 4.25 1avcA1 ALA 120 HB3 -0.17 -0.01 -0.07 -0.04 1.41 1.12 1avcA1 SER 121 H 0.00 0.28 -0.26 -0.55 8.46 7.94 1avcA1 SER 121 HA -0.07 0.14 0.90 -0.75 4.49 4.71 1avcA1 SER 121 HB2 0.22 -0.16 0.03 -0.04 3.95 4.00 1avcA1 SER 121 HB3 -0.06 -0.01 0.04 -0.04 3.93 3.87 1avcA1 ARG 122 H 0.05 0.55 0.14 -0.55 8.46 8.65 1avcA1 ARG 122 HA 0.05 -0.11 0.38 -0.75 4.34 3.90 1avcA1 ARG 122 HB2 -0.00 0.11 -0.04 -0.04 1.90 1.93 1avcA1 ARG 122 HB3 0.00 -0.16 -0.08 -0.04 1.80 1.52 1avcA1 ARG 122 HG2 0.06 0.27 0.09 -0.04 1.67 2.05 1avcA1 ARG 122 HG3 0.03 -0.05 -0.10 -0.04 1.67 1.51 1avcA1 ARG 122 HD2 0.04 -0.09 0.00 -0.04 3.22 3.13 1avcA1 ARG 122 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.22 1avcA1 THR 123 H -0.00 -0.06 0.19 -0.55 8.28 7.86 1avcA1 THR 123 HA -0.04 0.32 0.60 -0.75 4.39 4.52 1avcA1 THR 123 HB -0.03 -0.07 0.24 -0.04 4.32 4.42 1avcA1 THR 123 HG23 0.00 0.05 0.09 -0.04 1.22 1.32 1avcA1 ASN 124 H -0.07 0.18 0.18 -0.55 8.53 8.27 1avcA1 ASN 124 HA -0.26 0.15 0.45 -0.75 4.76 4.35 1avcA1 ASN 124 HB2 -0.07 -0.13 0.19 -0.04 2.88 2.83 1avcA1 ASN 124 HB3 -0.14 0.16 0.07 -0.04 2.79 2.84 1avcA1 ASN 124 HD21 -0.04 0.42 -0.01 -0.04 7.03 7.36 1avcA1 ASN 124 HD22 -0.02 -0.10 0.01 -0.04 7.74 7.60 1avcA1 GLU 125 H -0.06 0.05 -0.07 -0.55 8.60 7.98 1avcA1 GLU 125 HA 0.05 0.15 0.50 -0.75 4.29 4.24 1avcA1 GLU 125 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 1avcA1 GLU 125 HB3 0.01 -0.07 0.13 -0.04 1.99 2.01 1avcA1 GLU 125 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1avcA1 GLU 125 HG3 0.04 -0.03 -0.28 -0.04 2.34 2.03 1avcA1 GLN 126 H -0.02 0.03 -0.15 -0.55 8.47 7.78 1avcA1 GLN 126 HA 0.01 0.03 0.36 -0.75 4.36 4.01 1avcA1 GLN 126 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.21 1avcA1 GLN 126 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 1avcA1 GLN 126 HG2 0.02 0.05 0.05 -0.04 2.40 2.47 1avcA1 GLN 126 HG3 0.01 -0.07 0.08 -0.04 2.39 2.37 1avcA1 GLN 126 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1avcA1 GLN 126 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1avcA1 ILE 127 H -0.10 0.60 -0.38 -0.55 8.25 7.83 1avcA1 ILE 127 HA -0.03 -0.01 0.41 -0.75 4.18 3.80 1avcA1 ILE 127 HB -0.23 0.08 0.13 -0.04 1.89 1.83 1avcA1 ILE 127 HG12 -0.06 -0.05 -0.22 -0.04 1.49 1.11 1avcA1 ILE 127 HG13 -0.09 0.10 -0.10 -0.04 1.21 1.08 1avcA1 ILE 127 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.65 1avcA1 ILE 127 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 1avcA1 HIS 128 H -0.16 0.49 -0.06 -0.55 8.41 8.14 1avcA1 HIS 128 HA -0.00 0.07 0.47 -0.75 4.63 4.41 1avcA1 HIS 128 HB2 0.00 0.04 0.26 -0.04 3.26 3.52 1avcA1 HIS 128 HB3 0.00 -0.08 0.05 -0.04 3.20 3.13 1avcA1 HIS 128 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1avcA1 HIS 128 HE1 -0.00 -0.06 0.09 -0.04 7.75 7.73 1avcA1 GLN 129 H 0.07 0.67 -0.08 -0.55 8.47 8.59 1avcA1 GLN 129 HA 0.04 0.02 0.45 -0.75 4.36 4.12 1avcA1 GLN 129 HB2 0.04 0.12 0.13 -0.04 2.15 2.39 1avcA1 GLN 129 HB3 0.03 -0.10 0.01 -0.04 2.02 1.92 1avcA1 GLN 129 HG2 0.06 -0.05 0.04 -0.04 2.40 2.41 1avcA1 GLN 129 HG3 0.06 0.01 0.02 -0.04 2.39 2.44 1avcA1 GLN 129 HE21 0.04 -0.05 -0.09 -0.04 6.97 6.83 1avcA1 GLN 129 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.64 1avcA1 LEU 130 H 0.02 0.32 -0.58 -0.55 8.37 7.59 1avcA1 LEU 130 HA -0.00 0.04 0.53 -0.75 4.35 4.16 1avcA1 LEU 130 HB2 0.01 0.28 0.24 -0.04 1.64 2.13 1avcA1 LEU 130 HB3 0.00 0.15 0.23 -0.04 1.64 1.98 1avcA1 LEU 130 HG 0.03 -0.08 -0.03 -0.04 1.64 1.52 1avcA1 LEU 130 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.81 1avcA1 LEU 130 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.62 1avcA1 VAL 131 H 0.03 0.68 0.11 -0.55 8.24 8.51 1avcA1 VAL 131 HA 0.03 -0.02 0.43 -0.75 4.13 3.81 1avcA1 VAL 131 HB 0.02 -0.16 0.12 -0.04 2.12 2.06 1avcA1 VAL 131 HG13 -0.00 0.10 0.09 -0.04 0.97 1.11 1avcA1 VAL 131 HG23 0.06 0.05 0.02 -0.04 0.95 1.04 1avcA1 ALA 132 H 0.03 0.41 -0.41 -0.55 8.40 7.88 1avcA1 ALA 132 HA 0.03 0.04 0.51 -0.75 4.34 4.16 1avcA1 ALA 132 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1avcA1 ALA 133 H -0.09 0.49 -0.18 -0.55 8.40 8.07 1avcA1 ALA 133 HA -0.52 -0.00 0.43 -0.75 4.34 3.49 1avcA1 ALA 133 HB3 -0.64 0.03 0.02 -0.04 1.41 0.79 1avcA1 TYR 134 H 0.10 0.36 -0.38 -0.55 8.29 7.82 1avcA1 TYR 134 HA 0.19 0.06 0.43 -0.75 4.56 4.49 1avcA1 TYR 134 HB2 0.03 0.09 0.09 -0.04 3.06 3.23 1avcA1 TYR 134 HB3 0.03 0.07 0.15 -0.04 2.98 3.19 1avcA1 TYR 134 HD2 0.06 0.11 -0.17 -0.04 7.15 7.10 1avcA1 TYR 134 HE2 -0.06 -0.00 -0.31 -0.04 6.85 6.43 1avcA1 LYS 135 H 0.15 0.45 -0.03 -0.55 8.42 8.43 1avcA1 LYS 135 HA 0.12 0.00 0.49 -0.75 4.32 4.17 1avcA1 LYS 135 HB2 0.06 0.09 0.13 -0.04 1.87 2.11 1avcA1 LYS 135 HB3 0.06 -0.05 0.05 -0.04 1.79 1.81 1avcA1 LYS 135 HG2 0.16 0.12 0.19 -0.04 1.46 1.89 1avcA1 LYS 135 HG3 0.11 0.40 0.25 -0.04 1.46 2.18 1avcA1 LYS 135 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1avcA1 LYS 135 HD3 0.06 -0.11 -0.00 -0.04 1.68 1.60 1avcA1 LYS 135 HE2 0.04 -0.11 0.02 -0.04 2.99 2.91 1avcA1 LYS 135 HE3 0.04 0.06 -0.05 -0.04 2.99 3.00 1avcA1 ASP 136 H -0.02 0.34 -0.39 -0.55 8.40 7.78 1avcA1 ASP 136 HA 0.01 0.09 0.58 -0.75 4.63 4.56 1avcA1 ASP 136 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 1avcA1 ASP 136 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 1avcA1 ALA 137 H -0.14 0.63 0.05 -0.55 8.40 8.39 1avcA1 ALA 137 HA -0.16 0.03 0.44 -0.75 4.34 3.89 1avcA1 ALA 137 HB3 -0.44 -0.02 0.12 -0.04 1.41 1.03 1avcA1 TYR 138 H -0.17 0.31 -0.30 -0.55 8.29 7.58 1avcA1 TYR 138 HA -0.08 0.20 0.86 -0.75 4.56 4.78 1avcA1 TYR 138 HB2 -0.49 0.01 -0.06 -0.04 3.06 2.47 1avcA1 TYR 138 HB3 -0.21 -0.03 0.03 -0.04 2.98 2.72 1avcA1 TYR 138 HD2 -0.41 0.04 -0.01 -0.04 7.15 6.72 1avcA1 TYR 138 HE2 -0.07 -0.06 -0.16 -0.04 6.85 6.52 1avcA1 GLU 139 H -0.01 0.18 -0.28 -0.55 8.60 7.94 1avcA1 GLU 139 HA 0.03 0.26 0.46 -0.75 4.29 4.29 1avcA1 GLU 139 HB2 0.03 0.09 0.09 -0.04 2.09 2.26 1avcA1 GLU 139 HB3 0.02 -0.09 0.17 -0.04 1.99 2.05 1avcA1 GLU 139 HG2 -0.00 0.15 0.01 -0.04 2.34 2.46 1avcA1 GLU 139 HG3 -0.00 -0.02 -0.44 -0.04 2.34 1.84 1avcA1 ARG 140 H 0.08 0.17 -0.14 -0.55 8.46 8.02 1avcA1 ARG 140 HA 0.09 0.15 0.74 -0.75 4.34 4.58 1avcA1 ARG 140 HB2 0.04 -0.03 -0.23 -0.04 1.90 1.65 1avcA1 ARG 140 HB3 0.24 -0.04 -0.16 -0.04 1.80 1.80 1avcA1 ARG 140 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.66 1avcA1 ARG 140 HG3 0.05 0.33 -0.35 -0.04 1.67 1.66 1avcA1 ARG 140 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1avcA1 ARG 140 HD3 -0.03 -0.02 -0.12 -0.04 3.22 3.01 1avcA1 ASP 141 H 0.11 0.20 0.07 -0.55 8.40 8.24 1avcA1 ASP 141 HA 0.11 0.15 0.71 -0.75 4.63 4.84 1avcA1 ASP 141 HB2 0.05 0.12 0.07 -0.04 2.71 2.91 1avcA1 ASP 141 HB3 0.05 -0.00 0.16 -0.04 2.70 2.86 1avcA1 LEU 142 H 0.02 0.26 0.17 -0.55 8.37 8.28 1avcA1 LEU 142 HA -0.51 0.15 0.33 -0.75 4.35 3.56 1avcA1 LEU 142 HB2 -0.41 0.07 0.12 -0.04 1.64 1.37 1avcA1 LEU 142 HB3 -0.16 -0.02 0.11 -0.04 1.64 1.54 1avcA1 LEU 142 HG -0.23 0.02 -0.15 -0.04 1.64 1.23 1avcA1 LEU 142 HD13 -0.73 -0.01 -0.02 -0.04 0.93 0.13 1avcA1 LEU 142 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.48 1avcA1 GLU 143 H -0.05 0.12 -0.06 -0.55 8.60 8.06 1avcA1 GLU 143 HA -0.06 0.12 0.40 -0.75 4.29 4.00 1avcA1 GLU 143 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 1avcA1 GLU 143 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.90 1avcA1 GLU 143 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 1avcA1 GLU 143 HG3 -0.02 0.06 0.00 -0.04 2.34 2.34 1avcA1 ALA 144 H -0.01 0.03 -0.33 -0.55 8.40 7.55 1avcA1 ALA 144 HA 0.00 0.08 0.37 -0.75 4.34 4.03 1avcA1 ALA 144 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1avcA1 ASP 145 H -0.01 0.43 -0.23 -0.55 8.40 8.05 1avcA1 ASP 145 HA 0.02 0.08 0.36 -0.75 4.63 4.33 1avcA1 ASP 145 HB2 -0.08 0.02 0.07 -0.04 2.71 2.69 1avcA1 ASP 145 HB3 0.03 0.04 -0.07 -0.04 2.70 2.66 1avcA1 ILE 146 H -0.07 0.59 -0.15 -0.55 8.25 8.08 1avcA1 ILE 146 HA -0.02 0.05 0.35 -0.75 4.18 3.81 1avcA1 ILE 146 HB -0.06 0.02 0.14 -0.04 1.89 1.96 1avcA1 ILE 146 HG12 -0.14 0.10 0.02 -0.04 1.49 1.43 1avcA1 ILE 146 HG13 -0.11 -0.06 -0.10 -0.04 1.21 0.91 1avcA1 ILE 146 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.60 1avcA1 ILE 146 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 1avcA1 THR 147 H -0.02 0.74 -0.06 -0.55 8.28 8.40 1avcA1 THR 147 HA 0.00 -0.05 0.36 -0.75 4.39 3.95 1avcA1 THR 147 HB -0.00 0.07 0.12 -0.04 4.32 4.47 1avcA1 THR 147 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 1avcA1 GLY 148 H 0.01 0.33 -0.64 -0.55 8.43 7.58 1avcA1 GLY 148 HA2 0.01 0.07 0.71 -0.51 4.01 4.28 1avcA1 GLY 148 HA3 0.01 0.00 0.33 -0.51 4.01 3.84 1avcA1 ASP 149 H 0.02 0.41 -0.27 -0.55 8.40 8.02 1avcA1 ASP 149 HA 0.02 0.15 0.88 -0.75 4.63 4.92 1avcA1 ASP 149 HB2 0.02 0.21 0.09 -0.04 2.71 3.00 1avcA1 ASP 149 HB3 0.04 -0.14 0.07 -0.04 2.70 2.63 1avcA1 THR 150 H 0.04 0.31 0.06 -0.55 8.28 8.15 1avcA1 THR 150 HA 0.11 0.12 0.81 -0.75 4.39 4.67 1avcA1 THR 150 HB 0.36 -0.16 -0.05 -0.04 4.32 4.43 1avcA1 THR 150 HG23 0.19 0.01 -0.22 -0.04 1.22 1.16 1avcA1 SER 151 H 0.11 0.16 0.17 -0.55 8.46 8.35 1avcA1 SER 151 HA 0.02 0.26 0.88 -0.75 4.49 4.90 1avcA1 SER 151 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.79 1avcA1 SER 151 HB3 -0.01 0.12 0.04 -0.04 3.93 4.04 1avcA1 GLY 152 H -0.06 0.22 0.15 -0.55 8.43 8.21 1avcA1 GLY 152 HA2 -0.24 0.13 0.37 -0.51 4.01 3.76 1avcA1 GLY 152 HA3 -0.18 0.09 0.55 -0.51 4.01 3.97 1avcA1 HIS 153 H -0.72 0.22 0.18 -0.55 8.41 7.54 1avcA1 HIS 153 HA -0.20 0.08 0.37 -0.75 4.63 4.13 1avcA1 HIS 153 HB2 -1.49 0.01 0.05 -0.04 3.26 1.79 1avcA1 HIS 153 HB3 -1.07 0.05 0.06 -0.04 3.20 2.18 1avcA1 HIS 153 HD2 -0.17 0.03 0.01 -0.04 6.97 6.79 1avcA1 HIS 153 HE1 -0.13 0.09 0.07 -0.04 7.75 7.74 1avcA1 PHE 154 H 0.13 0.11 -0.35 -0.55 8.34 7.67 1avcA1 PHE 154 HA 0.41 0.06 0.31 -0.75 4.62 4.65 1avcA1 PHE 154 HB2 0.17 -0.13 0.03 -0.04 3.15 3.17 1avcA1 PHE 154 HB3 0.05 0.20 0.04 -0.04 3.06 3.31 1avcA1 PHE 154 HD2 0.11 -0.02 -0.30 -0.04 7.28 7.03 1avcA1 PHE 154 HE2 0.04 0.07 -0.10 -0.04 7.38 7.36 1avcA1 PHE 154 HZ 0.04 0.04 -0.06 -0.04 7.32 7.29 1avcA1 ARG 155 H 0.14 0.27 -0.52 -0.55 8.46 7.80 1avcA1 ARG 155 HA -0.02 0.07 0.21 -0.75 4.34 3.85 1avcA1 ARG 155 HB2 0.08 -0.06 -0.56 -0.04 1.90 1.32 1avcA1 ARG 155 HB3 0.02 0.10 -0.13 -0.04 1.80 1.75 1avcA1 ARG 155 HG2 -0.00 -0.09 -0.33 -0.04 1.67 1.21 1avcA1 ARG 155 HG3 0.02 0.13 -0.08 -0.04 1.67 1.69 1avcA1 ARG 155 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 1avcA1 ARG 155 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 1avcA1 LYS 156 H 0.02 0.28 -0.31 -0.55 8.42 7.86 1avcA1 LYS 156 HA 0.01 0.05 0.31 -0.75 4.32 3.93 1avcA1 LYS 156 HB2 0.04 -0.04 0.13 -0.04 1.87 1.95 1avcA1 LYS 156 HB3 0.06 0.03 -0.06 -0.04 1.79 1.78 1avcA1 LYS 156 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1avcA1 LYS 156 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 1avcA1 LYS 156 HD2 0.05 0.02 -0.06 -0.04 1.69 1.66 1avcA1 LYS 156 HD3 0.04 0.03 -0.05 -0.04 1.68 1.65 1avcA1 LYS 156 HE2 0.10 -0.07 -0.04 -0.04 2.99 2.95 1avcA1 LYS 156 HE3 0.11 -0.03 -0.05 -0.04 2.99 2.98 1avcA1 MET 157 H 0.12 0.65 -0.02 -0.55 8.47 8.67 1avcA1 MET 157 HA 0.07 0.01 0.29 -0.75 4.52 4.14 1avcA1 MET 157 HB2 0.41 -0.01 0.07 -0.04 2.15 2.58 1avcA1 MET 157 HB3 0.05 0.06 -0.01 -0.04 2.03 2.08 1avcA1 MET 157 HG2 0.03 -0.05 -0.11 -0.04 2.63 2.45 1avcA1 MET 157 HG3 -0.03 0.05 -0.18 -0.04 2.56 2.36 1avcA1 MET 157 HE3 -0.01 0.02 -0.16 -0.04 2.10 1.92 1avcA1 LEU 158 H -0.15 0.43 -0.50 -0.55 8.37 7.61 1avcA1 LEU 158 HA -0.15 0.04 0.33 -0.75 4.35 3.82 1avcA1 LEU 158 HB2 -0.19 0.18 0.09 -0.04 1.64 1.68 1avcA1 LEU 158 HB3 -0.15 -0.05 -0.10 -0.04 1.64 1.30 1avcA1 LEU 158 HG -0.92 0.18 -0.07 -0.04 1.64 0.80 1avcA1 LEU 158 HD13 -0.22 -0.03 -0.14 -0.04 0.93 0.51 1avcA1 LEU 158 HD23 -0.30 -0.02 -0.15 -0.04 0.89 0.38 1avcA1 VAL 159 H -0.05 0.59 -0.05 -0.55 8.24 8.17 1avcA1 VAL 159 HA -0.04 -0.02 0.40 -0.75 4.13 3.71 1avcA1 VAL 159 HB -0.01 0.13 0.17 -0.04 2.12 2.37 1avcA1 VAL 159 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 1avcA1 VAL 159 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.87 1avcA1 VAL 160 H -0.01 0.60 -0.19 -0.55 8.24 8.09 1avcA1 VAL 160 HA 0.01 -0.02 0.36 -0.75 4.13 3.72 1avcA1 VAL 160 HB 0.01 0.17 0.07 -0.04 2.12 2.32 1avcA1 VAL 160 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1avcA1 VAL 160 HG23 0.04 0.04 -0.12 -0.04 0.95 0.86 1avcA1 LEU 161 H -0.04 0.50 -0.22 -0.55 8.37 8.06 1avcA1 LEU 161 HA -0.04 0.04 0.46 -0.75 4.35 4.05 1avcA1 LEU 161 HB2 -0.06 0.06 0.10 -0.04 1.64 1.69 1avcA1 LEU 161 HB3 -0.06 0.17 0.08 -0.04 1.64 1.79 1avcA1 LEU 161 HG -0.05 0.16 0.05 -0.04 1.64 1.76 1avcA1 LEU 161 HD13 -0.08 -0.04 -0.26 -0.04 0.93 0.51 1avcA1 LEU 161 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 1avcA1 LEU 162 H -0.04 0.29 -0.44 -0.55 8.37 7.64 1avcA1 LEU 162 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1avcA1 LEU 162 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 1avcA1 LEU 162 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.52 1avcA1 LEU 162 HG -0.04 -0.06 -0.00 -0.04 1.64 1.49 1avcA1 LEU 162 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 1avcA1 LEU 162 HD23 -0.07 -0.04 -0.14 -0.04 0.89 0.60 1avcA1 GLN 163 H -0.01 0.39 -0.24 -0.55 8.47 8.07 1avcA1 GLN 163 HA 0.05 -0.01 0.35 -0.75 4.36 4.00 1avcA1 GLN 163 HB2 0.01 0.04 0.02 -0.04 2.15 2.18 1avcA1 GLN 163 HB3 0.04 -0.06 0.03 -0.04 2.02 1.98 1avcA1 GLN 163 HG2 0.01 0.26 0.16 -0.04 2.40 2.78 1avcA1 GLN 163 HG3 0.02 -0.08 0.01 -0.04 2.39 2.30 1avcA1 GLN 163 HE21 0.00 -0.13 -0.06 -0.04 6.97 6.74 1avcA1 GLN 163 HE22 -0.00 0.48 0.06 -0.04 7.69 8.18 1avcA1 GLY 164 H -0.04 0.29 -0.53 -0.55 8.43 7.61 1avcA1 GLY 164 HA2 -0.12 0.04 0.29 -0.51 4.01 3.71 1avcA1 GLY 164 HA3 -0.30 0.05 0.37 -0.51 4.01 3.62 1avcA1 THR 165 H -0.01 0.17 -0.21 -0.55 8.28 7.68 1avcA1 THR 165 HA 0.05 0.20 0.83 -0.75 4.39 4.71 1avcA1 THR 165 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1avcA1 THR 165 HG23 0.08 0.07 -0.18 -0.04 1.22 1.14 1avcA1 ARG 166 H -0.05 0.04 -0.16 -0.55 8.46 7.74 1avcA1 ARG 166 HA -0.07 0.12 0.59 -0.75 4.34 4.23 1avcA1 ARG 166 HB2 -0.06 0.20 0.06 -0.04 1.90 2.06 1avcA1 ARG 166 HB3 -0.06 -0.18 0.05 -0.04 1.80 1.57 1avcA1 ARG 166 HG2 -0.07 0.08 -0.57 -0.04 1.67 1.07 1avcA1 ARG 166 HG3 -0.08 0.27 -0.36 -0.04 1.67 1.45 1avcA1 ARG 166 HD2 -0.05 -0.19 -0.06 -0.04 3.22 2.87 1avcA1 ARG 166 HD3 -0.06 -0.15 -0.06 -0.04 3.22 2.91 1avcA1 GLU 167 H -0.08 0.36 0.23 -0.55 8.60 8.55 1avcA1 GLU 167 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 1avcA1 GLU 167 HB2 -0.10 -0.15 0.10 -0.04 2.09 1.89 1avcA1 GLU 167 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.88 1avcA1 GLU 167 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 1avcA1 GLU 167 HG3 -0.09 0.12 0.12 -0.04 2.34 2.45 1avcA1 GLU 168 H -0.02 0.10 0.22 -0.55 8.60 8.35 1avcA1 GLU 168 HA -0.03 0.05 0.78 -0.75 4.29 4.34 1avcA1 GLU 168 HB2 -0.01 0.01 0.17 -0.04 2.09 2.22 1avcA1 GLU 168 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1avcA1 GLU 168 HG2 -0.02 0.26 0.05 -0.04 2.34 2.59 1avcA1 GLU 168 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.33 1avcA1 ASP 169 H -0.02 0.05 0.21 -0.55 8.40 8.09 1avcA1 ASP 169 HA -0.01 -0.13 0.37 -0.75 4.63 4.09 1avcA1 ASP 169 HB2 -0.01 0.03 0.13 -0.04 2.71 2.82 1avcA1 ASP 169 HB3 -0.01 0.08 0.04 -0.04 2.70 2.77 1avcA1 ASP 170 H -0.00 0.19 0.18 -0.55 8.40 8.21 1avcA1 ASP 170 HA -0.00 0.11 0.46 -0.75 4.63 4.44 1avcA1 ASP 170 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.77 1avcA1 ASP 170 HB3 -0.01 0.27 -0.03 -0.04 2.70 2.89 1avcA1 VAL 171 H 0.00 0.17 0.14 -0.55 8.24 7.99 1avcA1 VAL 171 HA 0.00 0.07 0.58 -0.75 4.13 4.03 1avcA1 VAL 171 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 1avcA1 VAL 171 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 1avcA1 VAL 171 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 1avcA1 VAL 172 H 0.01 0.15 0.20 -0.55 8.24 8.04 1avcA1 VAL 172 HA 0.07 0.04 0.46 -0.75 4.13 3.94 1avcA1 VAL 172 HB -0.01 0.03 0.12 -0.04 2.12 2.22 1avcA1 VAL 172 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 1avcA1 VAL 172 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 1avcA1 SER 173 H 0.10 0.17 0.11 -0.55 8.46 8.29 1avcA1 SER 173 HA 0.02 0.24 0.85 -0.75 4.49 4.84 1avcA1 SER 173 HB2 0.03 0.17 0.08 -0.04 3.95 4.18 1avcA1 SER 173 HB3 0.06 0.02 0.23 -0.04 3.93 4.20 1avcA1 GLU 174 H 0.00 0.37 0.04 -0.55 8.60 8.46 1avcA1 GLU 174 HA -0.03 0.04 0.29 -0.75 4.29 3.84 1avcA1 GLU 174 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1avcA1 GLU 174 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.96 1avcA1 GLU 174 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 1avcA1 GLU 174 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 1avcA1 ASP 175 H 0.02 0.03 -0.60 -0.55 8.40 7.30 1avcA1 ASP 175 HA 0.01 0.14 0.48 -0.75 4.63 4.51 1avcA1 ASP 175 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 1avcA1 ASP 175 HB3 0.02 0.06 -0.07 -0.04 2.70 2.67 1avcA1 LEU 176 H 0.06 0.30 0.05 -0.55 8.37 8.23 1avcA1 LEU 176 HA 0.06 0.11 0.53 -0.75 4.35 4.31 1avcA1 LEU 176 HB2 0.05 0.01 0.12 -0.04 1.64 1.78 1avcA1 LEU 176 HB3 0.16 0.02 0.15 -0.04 1.64 1.92 1avcA1 LEU 176 HG 0.12 -0.02 -0.14 -0.04 1.64 1.56 1avcA1 LEU 176 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 1avcA1 LEU 176 HD23 -0.08 0.00 0.00 -0.04 0.89 0.77 1avcA1 VAL 177 H 0.05 0.40 -0.17 -0.55 8.24 7.98 1avcA1 VAL 177 HA -0.17 0.05 0.34 -0.75 4.13 3.59 1avcA1 VAL 177 HB -0.08 0.05 0.05 -0.04 2.12 2.10 1avcA1 VAL 177 HG13 -0.15 0.02 -0.28 -0.04 0.97 0.52 1avcA1 VAL 177 HG23 -0.43 0.01 -0.13 -0.04 0.95 0.36 1avcA1 GLN 178 H -0.00 0.49 -0.16 -0.55 8.47 8.25 1avcA1 GLN 178 HA 0.00 0.05 0.42 -0.75 4.36 4.08 1avcA1 GLN 178 HB2 0.00 0.22 0.20 -0.04 2.15 2.53 1avcA1 GLN 178 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1avcA1 GLN 178 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 1avcA1 GLN 178 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1avcA1 GLN 178 HE21 -0.04 0.05 -0.02 -0.04 6.97 6.92 1avcA1 GLN 178 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1avcA1 GLN 179 H 0.04 0.28 -0.41 -0.55 8.47 7.84 1avcA1 GLN 179 HA 0.04 0.05 0.44 -0.75 4.36 4.13 1avcA1 GLN 179 HB2 0.04 0.13 0.17 -0.04 2.15 2.44 1avcA1 GLN 179 HB3 0.05 0.07 0.16 -0.04 2.02 2.26 1avcA1 GLN 179 HG2 0.04 -0.05 0.08 -0.04 2.40 2.43 1avcA1 GLN 179 HG3 0.03 0.00 0.03 -0.04 2.39 2.41 1avcA1 GLN 179 HE21 0.06 -0.01 -0.09 -0.04 6.97 6.89 1avcA1 GLN 179 HE22 0.05 -0.03 -0.34 -0.04 7.69 7.33 1avcA1 ASP 180 H 0.07 0.47 -0.29 -0.55 8.40 8.11 1avcA1 ASP 180 HA 0.06 0.03 0.52 -0.75 4.63 4.48 1avcA1 ASP 180 HB2 0.12 0.15 0.18 -0.04 2.71 3.12 1avcA1 ASP 180 HB3 0.07 -0.06 -0.03 -0.04 2.70 2.64 1avcA1 VAL 181 H 0.06 0.41 -0.16 -0.55 8.24 8.00 1avcA1 VAL 181 HA 0.20 0.02 0.40 -0.75 4.13 4.00 1avcA1 VAL 181 HB 0.04 0.12 0.17 -0.04 2.12 2.41 1avcA1 VAL 181 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 1avcA1 VAL 181 HG23 0.06 0.13 0.05 -0.04 0.95 1.14 1avcA1 GLN 182 H 0.07 0.48 -0.11 -0.55 8.47 8.36 1avcA1 GLN 182 HA 0.14 0.08 0.46 -0.75 4.36 4.28 1avcA1 GLN 182 HB2 0.05 0.13 0.15 -0.04 2.15 2.44 1avcA1 GLN 182 HB3 0.07 0.01 -0.05 -0.04 2.02 2.02 1avcA1 GLN 182 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 1avcA1 GLN 182 HG3 0.10 -0.02 0.03 -0.04 2.39 2.46 1avcA1 GLN 182 HE21 -0.07 0.02 -0.04 -0.04 6.97 6.84 1avcA1 GLN 182 HE22 -0.00 0.08 0.03 -0.04 7.69 7.76 1avcA1 ASP 183 H 0.08 0.43 -0.24 -0.55 8.40 8.12 1avcA1 ASP 183 HA 0.07 0.01 0.35 -0.75 4.63 4.31 1avcA1 ASP 183 HB2 0.05 0.06 0.27 -0.04 2.71 3.05 1avcA1 ASP 183 HB3 0.03 -0.06 -0.04 -0.04 2.70 2.58 1avcA1 LEU 184 H 0.06 0.63 -0.27 -0.55 8.37 8.24 1avcA1 LEU 184 HA -0.25 -0.03 0.39 -0.75 4.35 3.70 1avcA1 LEU 184 HB2 0.03 0.25 0.19 -0.04 1.64 2.07 1avcA1 LEU 184 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.49 1avcA1 LEU 184 HG -0.55 -0.03 -0.04 -0.04 1.64 0.98 1avcA1 LEU 184 HD13 -0.96 -0.03 -0.07 -0.04 0.93 -0.17 1avcA1 LEU 184 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 1avcA1 TYR 185 H 0.38 0.56 -0.10 -0.55 8.29 8.59 1avcA1 TYR 185 HA 0.37 -0.05 0.39 -0.75 4.56 4.52 1avcA1 TYR 185 HB2 0.11 0.12 0.17 -0.04 3.06 3.42 1avcA1 TYR 185 HB3 0.08 0.06 0.21 -0.04 2.98 3.29 1avcA1 TYR 185 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.05 1avcA1 TYR 185 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 1avcA1 GLU 186 H 0.19 0.72 -0.12 -0.55 8.60 8.84 1avcA1 GLU 186 HA -0.04 0.04 0.44 -0.75 4.29 3.97 1avcA1 GLU 186 HB2 0.08 0.03 0.03 -0.04 2.09 2.19 1avcA1 GLU 186 HB3 0.05 -0.04 0.02 -0.04 1.99 1.99 1avcA1 GLU 186 HG2 0.17 -0.05 0.00 -0.04 2.34 2.42 1avcA1 GLU 186 HG3 0.15 0.37 0.02 -0.04 2.34 2.84 1avcA1 ALA 187 H 0.12 0.45 -0.22 -0.55 8.40 8.21 1avcA1 ALA 187 HA 0.11 0.01 0.44 -0.75 4.34 4.15 1avcA1 ALA 187 HB3 0.18 -0.04 0.16 -0.04 1.41 1.67 1avcA1 GLY 188 H 0.18 0.27 -0.60 -0.55 8.43 7.73 1avcA1 GLY 188 HA2 0.08 0.18 1.04 -0.51 4.01 4.80 1avcA1 GLY 188 HA3 0.22 -0.07 0.32 -0.51 4.01 3.97 1avcA1 GLU 189 H 0.14 0.05 0.17 -0.55 8.60 8.42 1avcA1 GLU 189 HA 0.02 0.10 0.43 -0.75 4.29 4.09 1avcA1 GLU 189 HB2 0.20 -0.08 0.17 -0.04 2.09 2.34 1avcA1 GLU 189 HB3 -0.35 0.03 0.19 -0.04 1.99 1.81 1avcA1 GLU 189 HG2 0.18 -0.02 -0.01 -0.04 2.34 2.44 1avcA1 GLU 189 HG3 -0.12 0.03 -0.20 -0.04 2.34 2.01 1avcA1 LEU 190 H -0.25 0.41 -0.17 -0.55 8.37 7.82 1avcA1 LEU 190 HA -0.14 0.06 0.52 -0.75 4.35 4.04 1avcA1 LEU 190 HB2 -0.27 0.06 0.10 -0.04 1.64 1.48 1avcA1 LEU 190 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.60 1avcA1 LEU 190 HG -0.05 -0.03 0.07 -0.04 1.64 1.58 1avcA1 LEU 190 HD13 -0.38 0.01 -0.07 -0.04 0.93 0.45 1avcA1 LEU 190 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.76 1avcA1 LYS 191 H 0.00 0.78 -0.34 -0.55 8.42 8.32 1avcA1 LYS 191 HA 0.07 0.08 0.89 -0.75 4.32 4.62 1avcA1 LYS 191 HB2 0.06 0.10 -0.27 -0.04 1.87 1.72 1avcA1 LYS 191 HB3 0.08 -0.15 -0.05 -0.04 1.79 1.63 1avcA1 LYS 191 HG2 0.02 0.03 -0.43 -0.04 1.46 1.04 1avcA1 LYS 191 HG3 0.05 -0.10 -0.15 -0.04 1.46 1.22 1avcA1 LYS 191 HD2 0.05 -0.10 -0.03 -0.04 1.69 1.57 1avcA1 LYS 191 HD3 0.02 0.24 -0.30 -0.04 1.68 1.60 1avcA1 LYS 191 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.87 1avcA1 LYS 191 HE3 0.03 0.13 -0.08 -0.04 2.99 3.03 1avcA1 TRP 192 H 0.26 0.09 0.07 -0.55 7.97 7.84 1avcA1 TRP 192 HA -0.01 0.13 0.64 -0.75 4.62 4.64 1avcA1 TRP 192 HB2 -0.01 0.01 0.12 -0.04 3.23 3.31 1avcA1 TRP 192 HB3 -0.00 -0.06 0.24 -0.04 3.23 3.37 1avcA1 TRP 192 HD1 -0.01 0.10 -0.10 -0.04 7.22 7.16 1avcA1 TRP 192 HE1 -0.00 -0.00 -0.02 -0.04 10.20 10.13 1avcA1 TRP 192 HE3 -0.00 -0.00 0.04 -0.04 7.59 7.59 1avcA1 TRP 192 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.39 1avcA1 TRP 192 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1avcA1 TRP 192 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1avcA1 GLY 193 H 0.21 0.42 0.20 -0.55 8.43 8.71 1avcA1 GLY 193 HA2 0.07 0.05 0.35 -0.51 4.01 3.98 1avcA1 GLY 193 HA3 -0.01 0.07 0.90 -0.51 4.01 4.46 1avcA1 THR 194 H -0.02 0.11 0.22 -0.55 8.28 8.04 1avcA1 THR 194 HA -0.01 0.38 0.82 -0.75 4.39 4.82 1avcA1 THR 194 HB -0.11 -0.14 -0.02 -0.04 4.32 4.01 1avcA1 THR 194 HG23 -0.48 -0.04 -0.18 -0.04 1.22 0.49 1avcA1 ASP 195 H 0.10 0.78 0.24 -0.55 8.40 8.97 1avcA1 ASP 195 HA 0.02 0.07 0.67 -0.75 4.63 4.63 1avcA1 ASP 195 HB2 0.10 0.21 0.22 -0.04 2.71 3.19 1avcA1 ASP 195 HB3 0.20 -0.05 0.30 -0.04 2.70 3.11 1avcA1 GLU 196 H -0.10 0.41 0.19 -0.55 8.60 8.56 1avcA1 GLU 196 HA 0.12 0.08 0.30 -0.75 4.29 4.04 1avcA1 GLU 196 HB2 -0.61 -0.03 0.14 -0.04 2.09 1.55 1avcA1 GLU 196 HB3 -0.51 -0.03 0.02 -0.04 1.99 1.43 1avcA1 GLU 196 HG2 -0.77 -0.09 0.07 -0.04 2.34 1.50 1avcA1 GLU 196 HG3 -0.08 0.07 0.03 -0.04 2.34 2.32 1avcA1 ALA 197 H -0.04 0.14 -0.10 -0.55 8.40 7.85 1avcA1 ALA 197 HA 0.05 0.06 0.35 -0.75 4.34 4.05 1avcA1 ALA 197 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1avcA1 GLN 198 H 0.12 0.17 -0.49 -0.55 8.47 7.73 1avcA1 GLN 198 HA 0.10 0.06 0.46 -0.75 4.36 4.23 1avcA1 GLN 198 HB2 0.16 0.01 0.17 -0.04 2.15 2.44 1avcA1 GLN 198 HB3 0.15 0.05 0.01 -0.04 2.02 2.19 1avcA1 GLN 198 HG2 0.05 -0.04 0.00 -0.04 2.40 2.37 1avcA1 GLN 198 HG3 0.07 0.08 0.03 -0.04 2.39 2.53 1avcA1 GLN 198 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 1avcA1 GLN 198 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1avcA1 PHE 199 H 0.48 0.49 0.03 -0.55 8.34 8.79 1avcA1 PHE 199 HA 0.06 -0.00 0.37 -0.75 4.62 4.30 1avcA1 PHE 199 HB2 0.08 0.04 0.05 -0.04 3.15 3.28 1avcA1 PHE 199 HB3 0.02 -0.00 -0.09 -0.04 3.06 2.95 1avcA1 PHE 199 HD2 0.01 0.04 -0.04 -0.04 7.28 7.25 1avcA1 PHE 199 HE2 -0.03 0.03 -0.21 -0.04 7.38 7.12 1avcA1 PHE 199 HZ -0.00 0.05 -0.11 -0.04 7.32 7.22 1avcA1 ILE 200 H 0.25 0.57 -0.25 -0.55 8.25 8.27 1avcA1 ILE 200 HA 0.15 0.05 0.29 -0.75 4.18 3.92 1avcA1 ILE 200 HB 0.16 0.05 0.04 -0.04 1.89 2.10 1avcA1 ILE 200 HG12 0.31 -0.02 -0.03 -0.04 1.49 1.71 1avcA1 ILE 200 HG13 0.39 0.06 0.00 -0.04 1.21 1.62 1avcA1 ILE 200 HG23 0.11 -0.00 -0.25 -0.04 0.93 0.75 1avcA1 ILE 200 HD13 0.14 -0.05 -0.11 -0.04 0.88 0.81 1avcA1 TYR 201 H 0.22 0.36 -0.28 -0.55 8.29 8.04 1avcA1 TYR 201 HA 0.01 0.06 0.36 -0.75 4.56 4.24 1avcA1 TYR 201 HB2 0.02 0.03 0.12 -0.04 3.06 3.19 1avcA1 TYR 201 HB3 0.01 0.12 0.20 -0.04 2.98 3.27 1avcA1 TYR 201 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1avcA1 TYR 201 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1avcA1 ILE 202 H 0.08 0.48 -0.04 -0.55 8.25 8.22 1avcA1 ILE 202 HA -0.28 0.01 0.55 -0.75 4.18 3.70 1avcA1 ILE 202 HB -0.08 0.04 0.11 -0.04 1.89 1.92 1avcA1 ILE 202 HG12 0.08 -0.05 0.01 -0.04 1.49 1.49 1avcA1 ILE 202 HG13 0.18 0.09 0.08 -0.04 1.21 1.52 1avcA1 ILE 202 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1avcA1 ILE 202 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.78 1avcA1 LEU 203 H -0.01 0.50 0.02 -0.55 8.37 8.34 1avcA1 LEU 203 HA 0.00 -0.00 0.35 -0.75 4.35 3.95 1avcA1 LEU 203 HB2 0.08 0.30 0.06 -0.04 1.64 2.04 1avcA1 LEU 203 HB3 0.07 -0.03 0.04 -0.04 1.64 1.69 1avcA1 LEU 203 HG 0.04 -0.04 0.05 -0.04 1.64 1.66 1avcA1 LEU 203 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 1avcA1 LEU 203 HD23 0.27 -0.02 -0.06 -0.04 0.89 1.04 1avcA1 GLY 204 H -0.08 0.00 -1.07 -0.55 8.43 6.74 1avcA1 GLY 204 HA2 -0.05 0.17 0.83 -0.51 4.01 4.46 1avcA1 GLY 204 HA3 -0.04 0.09 0.21 -0.51 4.01 3.76 1avcA1 ASN 205 H -0.21 0.17 0.01 -0.55 8.53 7.96 1avcA1 ASN 205 HA -0.14 0.14 1.00 -0.75 4.76 5.01 1avcA1 ASN 205 HB2 -0.59 0.18 0.26 -0.04 2.88 2.69 1avcA1 ASN 205 HB3 -0.30 -0.13 0.03 -0.04 2.79 2.34 1avcA1 ASN 205 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 1avcA1 ASN 205 HD22 -0.44 0.47 0.20 -0.04 7.74 7.92 1avcA1 ARG 206 H -0.24 0.26 0.25 -0.55 8.46 8.18 1avcA1 ARG 206 HA -0.24 -0.08 0.40 -0.75 4.34 3.67 1avcA1 ARG 206 HB2 -0.12 0.14 0.05 -0.04 1.90 1.93 1avcA1 ARG 206 HB3 -0.25 -0.15 0.05 -0.04 1.80 1.41 1avcA1 ARG 206 HG2 -0.25 0.05 0.22 -0.04 1.67 1.65 1avcA1 ARG 206 HG3 -0.13 -0.04 0.02 -0.04 1.67 1.48 1avcA1 ARG 206 HD2 -0.78 -0.08 0.02 -0.04 3.22 2.34 1avcA1 ARG 206 HD3 -0.32 0.02 0.02 -0.04 3.22 2.90 1avcA1 SER 207 H -0.14 -0.05 0.14 -0.55 8.46 7.86 1avcA1 SER 207 HA -0.07 0.43 0.49 -0.75 4.49 4.59 1avcA1 SER 207 HB2 -0.03 -0.21 0.04 -0.04 3.95 3.71 1avcA1 SER 207 HB3 -0.05 0.24 -0.26 -0.04 3.93 3.82 1avcA1 LYS 208 H -0.05 0.19 0.21 -0.55 8.42 8.22 1avcA1 LYS 208 HA -0.09 0.17 0.42 -0.75 4.32 4.07 1avcA1 LYS 208 HB2 -0.04 -0.09 0.13 -0.04 1.87 1.83 1avcA1 LYS 208 HB3 -0.05 0.22 0.15 -0.04 1.79 2.07 1avcA1 LYS 208 HG2 -0.05 0.03 0.14 -0.04 1.46 1.54 1avcA1 LYS 208 HG3 -0.03 -0.08 0.14 -0.04 1.46 1.44 1avcA1 LYS 208 HD2 -0.03 0.05 0.07 -0.04 1.69 1.74 1avcA1 LYS 208 HD3 -0.04 0.07 0.03 -0.04 1.68 1.70 1avcA1 LYS 208 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 1avcA1 LYS 208 HE3 -0.02 -0.11 0.04 -0.04 2.99 2.85 1avcA1 GLN 209 H -0.03 0.02 -0.08 -0.55 8.47 7.84 1avcA1 GLN 209 HA -0.04 0.17 0.42 -0.75 4.36 4.14 1avcA1 GLN 209 HB2 -0.02 -0.02 0.16 -0.04 2.15 2.23 1avcA1 GLN 209 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.96 1avcA1 GLN 209 HG2 -0.03 0.00 0.04 -0.04 2.40 2.38 1avcA1 GLN 209 HG3 -0.02 0.05 0.07 -0.04 2.39 2.45 1avcA1 GLN 209 HE21 -0.01 0.06 0.00 -0.04 6.97 6.99 1avcA1 GLN 209 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1avcA1 HIS 210 H 0.04 0.05 -0.38 -0.55 8.41 7.58 1avcA1 HIS 210 HA -0.08 0.04 0.42 -0.75 4.63 4.25 1avcA1 HIS 210 HB2 -0.07 -0.03 0.03 -0.04 3.26 3.15 1avcA1 HIS 210 HB3 -0.10 0.11 0.10 -0.04 3.20 3.27 1avcA1 HIS 210 HD2 -0.13 0.09 -0.29 -0.04 6.97 6.59 1avcA1 HIS 210 HE1 -0.03 -0.10 -0.36 -0.04 7.75 7.22 1avcA1 LEU 211 H -0.03 0.72 -0.08 -0.55 8.37 8.44 1avcA1 LEU 211 HA -0.28 -0.03 0.32 -0.75 4.35 3.61 1avcA1 LEU 211 HB2 -0.33 0.12 0.05 -0.04 1.64 1.45 1avcA1 LEU 211 HB3 -0.86 -0.03 -0.07 -0.04 1.64 0.64 1avcA1 LEU 211 HG -0.06 -0.04 -0.16 -0.04 1.64 1.34 1avcA1 LEU 211 HD13 -0.10 0.03 -0.17 -0.04 0.93 0.65 1avcA1 LEU 211 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 1avcA1 ARG 212 H -0.25 0.61 -0.30 -0.55 8.46 7.97 1avcA1 ARG 212 HA -0.24 0.01 0.35 -0.75 4.34 3.71 1avcA1 ARG 212 HB2 -0.10 0.10 0.16 -0.04 1.90 2.03 1avcA1 ARG 212 HB3 -0.05 -0.05 -0.02 -0.04 1.80 1.63 1avcA1 ARG 212 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.66 1avcA1 ARG 212 HG3 -0.08 -0.02 -0.03 -0.04 1.67 1.50 1avcA1 ARG 212 HD2 -0.05 0.10 -0.00 -0.04 3.22 3.23 1avcA1 ARG 212 HD3 -0.05 -0.15 -0.08 -0.04 3.22 2.90 1avcA1 LEU 213 H -0.18 0.40 -0.35 -0.55 8.37 7.70 1avcA1 LEU 213 HA -0.05 0.06 0.52 -0.75 4.35 4.12 1avcA1 LEU 213 HB2 -0.20 0.17 0.18 -0.04 1.64 1.76 1avcA1 LEU 213 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.41 1avcA1 LEU 213 HG -0.07 0.13 0.08 -0.04 1.64 1.74 1avcA1 LEU 213 HD13 -0.06 -0.04 0.01 -0.04 0.93 0.80 1avcA1 LEU 213 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.84 1avcA1 VAL 214 H -0.27 0.37 -0.22 -0.55 8.24 7.57 1avcA1 VAL 214 HA -0.07 0.02 0.46 -0.75 4.13 3.78 1avcA1 VAL 214 HB -0.26 0.15 0.21 -0.04 2.12 2.18 1avcA1 VAL 214 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.80 1avcA1 VAL 214 HG23 -0.29 0.04 -0.05 -0.04 0.95 0.62 1avcA1 PHE 215 H -0.13 0.78 0.00 -0.55 8.34 8.44 1avcA1 PHE 215 HA 0.01 -0.02 0.42 -0.75 4.62 4.27 1avcA1 PHE 215 HB2 -0.01 0.18 0.14 -0.04 3.15 3.42 1avcA1 PHE 215 HB3 -0.00 -0.08 0.01 -0.04 3.06 2.95 1avcA1 PHE 215 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.08 1avcA1 PHE 215 HE2 -0.07 0.05 -0.05 -0.04 7.38 7.28 1avcA1 PHE 215 HZ -0.05 0.05 -0.05 -0.04 7.32 7.23 1avcA1 ASP 216 H 0.11 0.45 -0.23 -0.55 8.40 8.18 1avcA1 ASP 216 HA 0.10 0.03 0.39 -0.75 4.63 4.40 1avcA1 ASP 216 HB2 0.03 0.06 0.17 -0.04 2.71 2.94 1avcA1 ASP 216 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 1avcA1 GLU 217 H 0.06 0.42 -0.32 -0.55 8.60 8.21 1avcA1 GLU 217 HA 0.02 0.03 0.44 -0.75 4.29 4.03 1avcA1 GLU 217 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1avcA1 GLU 217 HB3 0.04 0.08 0.14 -0.04 1.99 2.21 1avcA1 GLU 217 HG2 -0.01 -0.07 -0.06 -0.04 2.34 2.16 1avcA1 GLU 217 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1avcA1 TYR 218 H 0.22 0.65 -0.10 -0.55 8.29 8.51 1avcA1 TYR 218 HA 0.00 0.01 0.35 -0.75 4.56 4.17 1avcA1 TYR 218 HB2 0.09 0.06 0.15 -0.04 3.06 3.32 1avcA1 TYR 218 HB3 0.08 0.04 0.17 -0.04 2.98 3.23 1avcA1 TYR 218 HD2 0.07 0.06 -0.08 -0.04 7.15 7.16 1avcA1 TYR 218 HE2 0.19 0.03 -0.14 -0.04 6.85 6.88 1avcA1 LEU 219 H 0.18 0.44 -0.24 -0.55 8.37 8.21 1avcA1 LEU 219 HA 0.09 0.11 0.30 -0.75 4.35 4.09 1avcA1 LEU 219 HB2 0.11 -0.10 -0.04 -0.04 1.64 1.57 1avcA1 LEU 219 HB3 0.08 0.11 0.05 -0.04 1.64 1.85 1avcA1 LEU 219 HG 0.04 0.06 -0.37 -0.04 1.64 1.33 1avcA1 LEU 219 HD13 0.05 -0.04 -0.37 -0.04 0.93 0.53 1avcA1 LEU 219 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1avcA1 LYS 220 H 0.03 0.40 -0.18 -0.55 8.42 8.11 1avcA1 LYS 220 HA -0.00 0.07 0.43 -0.75 4.32 4.06 1avcA1 LYS 220 HB2 0.02 0.12 0.16 -0.04 1.87 2.13 1avcA1 LYS 220 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1avcA1 LYS 220 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 1avcA1 LYS 220 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1avcA1 LYS 220 HD2 -0.02 0.04 -0.13 -0.04 1.69 1.54 1avcA1 LYS 220 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1avcA1 LYS 220 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1avcA1 LYS 220 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1avcA1 THR 221 H -0.08 0.47 -0.20 -0.55 8.28 7.92 1avcA1 THR 221 HA -0.10 0.17 0.83 -0.75 4.39 4.55 1avcA1 THR 221 HB -0.14 -0.06 0.11 -0.04 4.32 4.20 1avcA1 THR 221 HG23 -0.06 0.06 -0.02 -0.04 1.22 1.16 1avcA1 THR 222 H -0.17 0.13 -0.23 -0.55 8.28 7.47 1avcA1 THR 222 HA -0.31 0.17 1.02 -0.75 4.39 4.52 1avcA1 THR 222 HB -0.54 0.52 0.24 -0.04 4.32 4.50 1avcA1 THR 222 HG23 -0.05 -0.14 -0.12 -0.04 1.22 0.87 1avcA1 GLY 223 H -0.06 0.40 0.14 -0.55 8.43 8.36 1avcA1 GLY 223 HA2 -0.01 0.12 0.34 -0.51 4.01 3.96 1avcA1 GLY 223 HA3 -0.01 0.19 0.89 -0.51 4.01 4.57 1avcA1 LYS 224 H 0.03 0.17 -0.12 -0.55 8.42 7.94 1avcA1 LYS 224 HA 0.06 0.17 0.88 -0.75 4.32 4.68 1avcA1 LYS 224 HB2 0.11 0.00 -0.08 -0.04 1.87 1.86 1avcA1 LYS 224 HB3 0.06 0.09 -0.04 -0.04 1.79 1.87 1avcA1 LYS 224 HG2 0.07 0.10 -0.22 -0.04 1.46 1.37 1avcA1 LYS 224 HG3 0.12 -0.08 -0.10 -0.04 1.46 1.37 1avcA1 LYS 224 HD2 0.18 -0.06 -0.13 -0.04 1.69 1.64 1avcA1 LYS 224 HD3 0.10 -0.00 -0.18 -0.04 1.68 1.56 1avcA1 LYS 224 HE2 0.07 0.06 -0.06 -0.04 2.99 3.01 1avcA1 LYS 224 HE3 0.10 -0.00 -0.04 -0.04 2.99 3.00 1avcA1 PRO 225 HA 0.11 0.10 0.47 -0.51 4.44 4.61 1avcA1 PRO 225 HB2 -0.05 -0.13 0.02 -0.04 2.28 2.08 1avcA1 PRO 225 HB3 -0.00 0.11 0.10 -0.04 2.02 2.19 1avcA1 PRO 225 HG2 -0.00 -0.09 0.05 -0.04 2.03 1.94 1avcA1 PRO 225 HG3 -0.01 0.13 0.05 -0.04 2.03 2.16 1avcA1 PRO 225 HD2 0.04 0.15 0.21 -0.04 3.68 4.04 1avcA1 PRO 225 HD3 0.03 0.22 0.16 -0.04 3.65 4.03 1avcA1 ILE 226 H -0.15 0.18 0.16 -0.55 8.25 7.89 1avcA1 ILE 226 HA -0.45 0.15 0.33 -0.75 4.18 3.45 1avcA1 ILE 226 HB -0.54 0.05 0.12 -0.04 1.89 1.48 1avcA1 ILE 226 HG12 -0.26 0.02 -0.07 -0.04 1.49 1.13 1avcA1 ILE 226 HG13 -0.15 -0.03 -0.14 -0.04 1.21 0.85 1avcA1 ILE 226 HG23 -0.81 0.01 -0.01 -0.04 0.93 0.07 1avcA1 ILE 226 HD13 -0.54 0.02 -0.03 -0.04 0.88 0.28 1avcA1 GLU 227 H -0.19 0.11 -0.22 -0.55 8.60 7.75 1avcA1 GLU 227 HA -0.12 0.06 0.39 -0.75 4.29 3.87 1avcA1 GLU 227 HB2 -0.08 0.04 -0.03 -0.04 2.09 1.98 1avcA1 GLU 227 HB3 -0.14 0.04 0.06 -0.04 1.99 1.91 1avcA1 GLU 227 HG2 -0.10 -0.14 -0.07 -0.04 2.34 2.00 1avcA1 GLU 227 HG3 -0.08 0.09 -0.08 -0.04 2.34 2.23 1avcA1 ALA 228 H -0.02 0.32 -0.47 -0.55 8.40 7.68 1avcA1 ALA 228 HA 0.00 0.04 0.40 -0.75 4.34 4.02 1avcA1 ALA 228 HB3 0.05 0.05 0.01 -0.04 1.41 1.48 1avcA1 SER 229 H 0.03 0.26 -0.38 -0.55 8.46 7.82 1avcA1 SER 229 HA 0.06 0.19 0.55 -0.75 4.49 4.54 1avcA1 SER 229 HB2 0.09 0.06 0.04 -0.04 3.95 4.11 1avcA1 SER 229 HB3 0.16 -0.09 0.07 -0.04 3.93 4.03 1avcA1 ILE 230 H -0.05 0.11 -0.31 -0.55 8.25 7.45 1avcA1 ILE 230 HA -0.18 0.09 0.48 -0.75 4.18 3.82 1avcA1 ILE 230 HB -0.10 0.02 0.11 -0.04 1.89 1.88 1avcA1 ILE 230 HG12 -0.35 -0.05 -0.12 -0.04 1.49 0.93 1avcA1 ILE 230 HG13 -0.08 0.13 -0.09 -0.04 1.21 1.12 1avcA1 ILE 230 HG23 -0.17 -0.04 -0.26 -0.04 0.93 0.42 1avcA1 ILE 230 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.56 1avcA1 ARG 231 H -0.05 0.65 0.02 -0.55 8.46 8.53 1avcA1 ARG 231 HA -0.03 -0.14 0.32 -0.75 4.34 3.74 1avcA1 ARG 231 HB2 -0.02 0.19 0.14 -0.04 1.90 2.17 1avcA1 ARG 231 HB3 -0.00 0.03 -0.08 -0.04 1.80 1.70 1avcA1 ARG 231 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 1avcA1 ARG 231 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1avcA1 ARG 231 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.13 1avcA1 ARG 231 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1avcA1 GLY 232 H 0.00 0.02 0.14 -0.55 8.43 8.05 1avcA1 GLY 232 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 1avcA1 GLY 232 HA3 0.02 0.15 0.45 -0.51 4.01 4.13 1avcA1 GLU 233 H -0.01 0.57 -0.63 -0.55 8.60 7.99 1avcA1 GLU 233 HA 0.06 0.12 0.76 -0.75 4.29 4.47 1avcA1 GLU 233 HB2 -0.06 0.11 0.02 -0.04 2.09 2.13 1avcA1 GLU 233 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 1avcA1 GLU 233 HG2 0.01 0.08 -0.25 -0.04 2.34 2.14 1avcA1 GLU 233 HG3 0.01 0.15 0.01 -0.04 2.34 2.47 1avcA1 LEU 234 H 0.01 0.05 -0.16 -0.55 8.37 7.73 1avcA1 LEU 234 HA 0.07 0.16 0.71 -0.75 4.35 4.54 1avcA1 LEU 234 HB2 -0.00 -0.01 -0.07 -0.04 1.64 1.51 1avcA1 LEU 234 HB3 0.18 -0.21 0.04 -0.04 1.64 1.61 1avcA1 LEU 234 HG -0.10 0.15 -0.40 -0.04 1.64 1.25 1avcA1 LEU 234 HD13 -0.25 -0.01 -0.17 -0.04 0.93 0.45 1avcA1 LEU 234 HD23 0.19 0.01 -0.01 -0.04 0.89 1.03 1avcA1 SER 235 H 0.18 0.13 0.14 -0.55 8.46 8.36 1avcA1 SER 235 HA 0.05 0.22 0.84 -0.75 4.49 4.85 1avcA1 SER 235 HB2 0.04 0.15 0.01 -0.04 3.95 4.11 1avcA1 SER 235 HB3 0.06 -0.01 -0.11 -0.04 3.93 3.83 1avcA1 GLY 236 H 0.03 0.23 0.14 -0.55 8.43 8.28 1avcA1 GLY 236 HA2 -0.00 0.15 0.34 -0.51 4.01 3.99 1avcA1 GLY 236 HA3 -0.00 0.04 0.42 -0.51 4.01 3.96 1avcA1 ASP 237 H -0.11 0.21 0.19 -0.55 8.40 8.14 1avcA1 ASP 237 HA -0.08 0.09 0.36 -0.75 4.63 4.24 1avcA1 ASP 237 HB2 -0.83 0.00 0.08 -0.04 2.71 1.92 1avcA1 ASP 237 HB3 -0.92 0.05 0.05 -0.04 2.70 1.84 1avcA1 PHE 238 H 0.22 0.20 -0.23 -0.55 8.34 7.98 1avcA1 PHE 238 HA 0.37 0.08 0.37 -0.75 4.62 4.69 1avcA1 PHE 238 HB2 0.19 -0.10 0.09 -0.04 3.15 3.29 1avcA1 PHE 238 HB3 0.10 0.13 0.09 -0.04 3.06 3.34 1avcA1 PHE 238 HD2 0.12 -0.01 -0.17 -0.04 7.28 7.18 1avcA1 PHE 238 HE2 -0.01 0.07 -0.09 -0.04 7.38 7.30 1avcA1 PHE 238 HZ 0.01 0.07 -0.06 -0.04 7.32 7.30 1avcA1 GLU 239 H 0.13 0.34 -0.35 -0.55 8.60 8.17 1avcA1 GLU 239 HA -0.14 0.06 0.24 -0.75 4.29 3.70 1avcA1 GLU 239 HB2 0.03 -0.10 -0.24 -0.04 2.09 1.73 1avcA1 GLU 239 HB3 0.02 0.16 -0.11 -0.04 1.99 2.02 1avcA1 GLU 239 HG2 -0.01 0.05 -0.31 -0.04 2.34 2.02 1avcA1 GLU 239 HG3 -0.05 -0.00 -0.21 -0.04 2.34 2.04 1avcA1 LYS 240 H 0.02 0.27 -0.29 -0.55 8.42 7.86 1avcA1 LYS 240 HA 0.00 0.07 0.29 -0.75 4.32 3.93 1avcA1 LYS 240 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 1avcA1 LYS 240 HB3 0.06 0.02 -0.10 -0.04 1.79 1.73 1avcA1 LYS 240 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 1avcA1 LYS 240 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.34 1avcA1 LYS 240 HD2 0.01 0.04 -0.10 -0.04 1.69 1.60 1avcA1 LYS 240 HD3 0.00 -0.03 -0.19 -0.04 1.68 1.43 1avcA1 LYS 240 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1avcA1 LYS 240 HE3 0.02 0.07 -0.06 -0.04 2.99 2.97 1avcA1 LEU 241 H 0.10 0.56 -0.21 -0.55 8.37 8.27 1avcA1 LEU 241 HA 0.05 0.04 0.38 -0.75 4.35 4.06 1avcA1 LEU 241 HB2 0.38 -0.02 0.05 -0.04 1.64 2.00 1avcA1 LEU 241 HB3 0.14 0.03 0.17 -0.04 1.64 1.94 1avcA1 LEU 241 HG -0.11 0.01 -0.35 -0.04 1.64 1.15 1avcA1 LEU 241 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.74 1avcA1 LEU 241 HD23 -0.29 -0.04 -0.10 -0.04 0.89 0.42 1avcA1 MET 242 H -0.28 0.71 -0.10 -0.55 8.47 8.26 1avcA1 MET 242 HA -0.19 0.06 0.39 -0.75 4.52 4.03 1avcA1 MET 242 HB2 -0.40 0.09 0.04 -0.04 2.15 1.84 1avcA1 MET 242 HB3 -0.24 -0.04 -0.06 -0.04 2.03 1.65 1avcA1 MET 242 HG2 -1.39 0.06 -0.03 -0.04 2.63 1.22 1avcA1 MET 242 HG3 -0.88 -0.06 -0.10 -0.04 2.56 1.47 1avcA1 MET 242 HE3 0.09 -0.01 -0.21 -0.04 2.10 1.93 1avcA1 LEU 243 H -0.11 0.45 -0.38 -0.55 8.37 7.78 1avcA1 LEU 243 HA -0.10 0.00 0.50 -0.75 4.35 4.00 1avcA1 LEU 243 HB2 -0.06 0.21 0.11 -0.04 1.64 1.86 1avcA1 LEU 243 HB3 -0.03 0.02 -0.09 -0.04 1.64 1.50 1avcA1 LEU 243 HG -0.05 -0.01 -0.02 -0.04 1.64 1.52 1avcA1 LEU 243 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 1avcA1 LEU 243 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 1avcA1 ALA 244 H -0.08 0.41 -0.26 -0.55 8.40 7.93 1avcA1 ALA 244 HA -0.16 0.01 0.47 -0.75 4.34 3.91 1avcA1 ALA 244 HB3 -0.15 0.04 0.02 -0.04 1.41 1.28 1avcA1 VAL 245 H -0.14 0.47 -0.12 -0.55 8.24 7.90 1avcA1 VAL 245 HA -0.17 0.17 0.40 -0.75 4.13 3.77 1avcA1 VAL 245 HB -0.07 -0.01 0.07 -0.04 2.12 2.07 1avcA1 VAL 245 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 1avcA1 VAL 245 HG23 -0.10 0.11 0.01 -0.04 0.95 0.94 1avcA1 VAL 246 H -0.09 0.32 -0.37 -0.55 8.24 7.55 1avcA1 VAL 246 HA 0.13 0.03 0.34 -0.75 4.13 3.88 1avcA1 VAL 246 HB -0.14 0.13 0.12 -0.04 2.12 2.19 1avcA1 VAL 246 HG13 -0.39 -0.04 -0.18 -0.04 0.97 0.32 1avcA1 VAL 246 HG23 -0.16 0.03 0.01 -0.04 0.95 0.78 1avcA1 LYS 247 H -0.11 0.48 -0.16 -0.55 8.42 8.07 1avcA1 LYS 247 HA -0.04 -0.05 0.32 -0.75 4.32 3.80 1avcA1 LYS 247 HB2 -0.11 0.15 0.18 -0.04 1.87 2.04 1avcA1 LYS 247 HB3 0.03 -0.05 -0.06 -0.04 1.79 1.67 1avcA1 LYS 247 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 1avcA1 LYS 247 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.34 1avcA1 LYS 247 HD2 0.01 0.33 -0.02 -0.04 1.69 1.97 1avcA1 LYS 247 HD3 0.14 -0.03 -0.05 -0.04 1.68 1.70 1avcA1 LYS 247 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 1avcA1 LYS 247 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1avcA1 CYS 248 H -0.28 0.67 -0.29 -0.55 8.50 8.05 1avcA1 CYS 248 HA -0.16 -0.15 0.14 -0.75 4.58 3.67 1avcA1 CYS 248 HB2 -0.24 0.18 0.13 -0.04 2.97 3.01 1avcA1 CYS 248 HB3 -0.16 0.01 0.03 -0.04 2.97 2.80 1avcA1 ILE 249 H -0.02 0.59 -0.18 -0.55 8.25 8.09 1avcA1 ILE 249 HA -0.02 -0.03 0.41 -0.75 4.18 3.78 1avcA1 ILE 249 HB 0.21 0.12 0.19 -0.04 1.89 2.37 1avcA1 ILE 249 HG12 -0.04 -0.12 0.01 -0.04 1.49 1.30 1avcA1 ILE 249 HG13 -0.02 0.12 0.06 -0.04 1.21 1.33 1avcA1 ILE 249 HG23 -0.13 -0.07 -0.14 -0.04 0.93 0.54 1avcA1 ILE 249 HD13 0.07 0.00 -0.11 -0.04 0.88 0.79 1avcA1 ARG 250 H 0.08 0.52 -0.19 -0.55 8.46 8.32 1avcA1 ARG 250 HA 0.07 -0.02 0.49 -0.75 4.34 4.14 1avcA1 ARG 250 HB2 0.12 0.04 0.07 -0.04 1.90 2.09 1avcA1 ARG 250 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 1avcA1 ARG 250 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 1avcA1 ARG 250 HG3 0.15 -0.04 0.02 -0.04 1.67 1.76 1avcA1 ARG 250 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1avcA1 ARG 250 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 1avcA1 SER 251 H 0.01 0.94 0.04 -0.55 8.46 8.90 1avcA1 SER 251 HA 0.02 0.06 0.54 -0.75 4.49 4.35 1avcA1 SER 251 HB2 0.01 0.21 -0.18 -0.04 3.95 3.96 1avcA1 SER 251 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1avcA1 THR 252 H 0.03 0.25 0.15 -0.55 8.28 8.16 1avcA1 THR 252 HA -0.06 0.13 0.49 -0.75 4.39 4.20 1avcA1 THR 252 HB 0.27 -0.03 0.02 -0.04 4.32 4.55 1avcA1 THR 252 HG23 -0.00 0.11 0.11 -0.04 1.22 1.39 1avcA1 ALA 253 H 0.09 0.10 -0.12 -0.55 8.40 7.92 1avcA1 ALA 253 HA 0.23 0.10 0.37 -0.75 4.34 4.28 1avcA1 ALA 253 HB3 0.07 0.01 -0.05 -0.04 1.41 1.40 1avcA1 GLU 254 H 0.05 0.11 -0.36 -0.55 8.60 7.86 1avcA1 GLU 254 HA 0.03 0.08 0.38 -0.75 4.29 4.03 1avcA1 GLU 254 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1avcA1 GLU 254 HB3 0.01 0.19 0.04 -0.04 1.99 2.19 1avcA1 GLU 254 HG2 -0.03 0.02 -0.23 -0.04 2.34 2.06 1avcA1 GLU 254 HG3 -0.07 -0.00 -0.01 -0.04 2.34 2.22 1avcA1 TYR 255 H 0.07 0.35 -0.30 -0.55 8.29 7.86 1avcA1 TYR 255 HA -0.11 0.05 0.36 -0.75 4.56 4.11 1avcA1 TYR 255 HB2 -0.20 0.06 -0.05 -0.04 3.06 2.83 1avcA1 TYR 255 HB3 -0.50 0.09 0.15 -0.04 2.98 2.68 1avcA1 TYR 255 HD2 -0.65 -0.00 -0.04 -0.04 7.15 6.41 1avcA1 TYR 255 HE2 -0.13 0.00 -0.04 -0.04 6.85 6.64 1avcA1 PHE 256 H -0.05 0.62 -0.08 -0.55 8.34 8.27 1avcA1 PHE 256 HA -0.14 0.01 0.38 -0.75 4.62 4.12 1avcA1 PHE 256 HB2 0.06 0.07 0.05 -0.04 3.15 3.29 1avcA1 PHE 256 HB3 0.03 -0.03 -0.01 -0.04 3.06 3.00 1avcA1 PHE 256 HD2 0.04 -0.03 -0.08 -0.04 7.28 7.17 1avcA1 PHE 256 HE2 0.11 -0.02 -0.08 -0.04 7.38 7.35 1avcA1 PHE 256 HZ 0.11 0.03 -0.04 -0.04 7.32 7.38 1avcA1 ALA 257 H 0.14 0.27 -0.60 -0.55 8.40 7.66 1avcA1 ALA 257 HA 0.35 0.00 0.40 -0.75 4.34 4.33 1avcA1 ALA 257 HB3 0.15 0.07 0.10 -0.04 1.41 1.69 1avcA1 GLU 258 H 0.02 0.51 -0.11 -0.55 8.60 8.47 1avcA1 GLU 258 HA 0.05 0.09 0.55 -0.75 4.29 4.22 1avcA1 GLU 258 HB2 -0.02 0.03 0.02 -0.04 2.09 2.07 1avcA1 GLU 258 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1avcA1 GLU 258 HG2 -0.10 0.16 0.22 -0.04 2.34 2.58 1avcA1 GLU 258 HG3 -0.16 -0.00 -0.07 -0.04 2.34 2.07 1avcA1 ARG 259 H -0.17 0.68 -0.01 -0.55 8.46 8.40 1avcA1 ARG 259 HA -0.12 0.03 0.32 -0.75 4.34 3.82 1avcA1 ARG 259 HB2 -0.18 -0.01 0.11 -0.04 1.90 1.78 1avcA1 ARG 259 HB3 -0.08 -0.06 -0.08 -0.04 1.80 1.54 1avcA1 ARG 259 HG2 -0.91 0.06 0.01 -0.04 1.67 0.79 1avcA1 ARG 259 HG3 -1.38 -0.05 -0.13 -0.04 1.67 0.06 1avcA1 ARG 259 HD2 -0.18 -0.02 -0.06 -0.04 3.22 2.92 1avcA1 ARG 259 HD3 -0.11 -0.04 -0.04 -0.04 3.22 2.99 1avcA1 LEU 260 H 0.11 0.45 -0.57 -0.55 8.37 7.82 1avcA1 LEU 260 HA 0.08 -0.03 0.36 -0.75 4.35 4.00 1avcA1 LEU 260 HB2 0.31 0.24 0.12 -0.04 1.64 2.27 1avcA1 LEU 260 HB3 0.20 -0.06 -0.11 -0.04 1.64 1.63 1avcA1 LEU 260 HG 0.12 -0.02 -0.03 -0.04 1.64 1.67 1avcA1 LEU 260 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.85 1avcA1 LEU 260 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.77 1avcA1 PHE 261 H 0.25 0.40 -0.12 -0.55 8.34 8.31 1avcA1 PHE 261 HA 0.03 -0.03 0.30 -0.75 4.62 4.16 1avcA1 PHE 261 HB2 -1.04 0.03 0.12 -0.04 3.15 2.23 1avcA1 PHE 261 HB3 -0.51 0.13 0.17 -0.04 3.06 2.82 1avcA1 PHE 261 HD2 -0.69 0.05 -0.14 -0.04 7.28 6.46 1avcA1 PHE 261 HE2 -0.38 0.01 -0.05 -0.04 7.38 6.92 1avcA1 PHE 261 HZ -0.15 -0.04 -0.04 -0.04 7.32 7.05 1avcA1 LYS 262 H 0.06 0.58 -0.37 -0.55 8.42 8.12 1avcA1 LYS 262 HA -0.05 0.09 0.38 -0.75 4.32 3.99 1avcA1 LYS 262 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 1avcA1 LYS 262 HB3 -0.01 -0.07 -0.10 -0.04 1.79 1.56 1avcA1 LYS 262 HG2 -0.01 -0.09 -0.09 -0.04 1.46 1.22 1avcA1 LYS 262 HG3 0.00 0.08 -0.06 -0.04 1.46 1.43 1avcA1 LYS 262 HD2 0.02 0.07 -0.05 -0.04 1.69 1.69 1avcA1 LYS 262 HD3 -0.04 -0.12 -0.20 -0.04 1.68 1.28 1avcA1 LYS 262 HE2 -0.07 0.08 -0.16 -0.04 2.99 2.80 1avcA1 LYS 262 HE3 -0.08 -0.07 -0.01 -0.04 2.99 2.79 1avcA1 ALA 263 H -0.01 0.39 -0.28 -0.55 8.40 7.96 1avcA1 ALA 263 HA -0.01 0.02 0.48 -0.75 4.34 4.09 1avcA1 ALA 263 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1avcA1 MET 264 H -0.12 0.32 -0.46 -0.55 8.47 7.67 1avcA1 MET 264 HA -0.05 0.10 0.85 -0.75 4.52 4.66 1avcA1 MET 264 HB2 -0.14 0.04 -0.09 -0.04 2.15 1.91 1avcA1 MET 264 HB3 -0.08 -0.03 -0.02 -0.04 2.03 1.86 1avcA1 MET 264 HG2 -0.03 -0.08 -0.35 -0.04 2.63 2.13 1avcA1 MET 264 HG3 -0.03 0.20 -0.20 -0.04 2.56 2.50 1avcA1 MET 264 HE3 -0.07 0.00 -0.21 -0.04 2.10 1.78 1avcA1 LYS 265 H -0.24 0.16 -0.08 -0.55 8.42 7.71 1avcA1 LYS 265 HA -0.31 -0.15 0.40 -0.75 4.32 3.51 1avcA1 LYS 265 HB2 -0.51 -0.08 0.07 -0.04 1.87 1.31 1avcA1 LYS 265 HB3 -0.21 0.08 0.23 -0.04 1.79 1.84 1avcA1 LYS 265 HG2 0.06 0.06 -0.50 -0.04 1.46 1.03 1avcA1 LYS 265 HG3 0.08 -0.11 -0.08 -0.04 1.46 1.30 1avcA1 LYS 265 HD2 0.14 0.08 0.02 -0.04 1.69 1.88 1avcA1 LYS 265 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1avcA1 LYS 265 HE2 -0.01 0.22 0.08 -0.04 2.99 3.24 1avcA1 LYS 265 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.91 1avcA1 GLY 266 H 0.05 -0.06 0.13 -0.55 8.43 8.00 1avcA1 GLY 266 HA2 0.07 -0.15 0.41 -0.51 4.01 3.82 1avcA1 GLY 266 HA3 0.09 0.08 0.33 -0.51 4.01 4.00 1avcA1 LEU 267 H 0.00 -0.03 0.13 -0.55 8.37 7.93 1avcA1 LEU 267 HA -0.00 -0.04 0.34 -0.75 4.35 3.89 1avcA1 LEU 267 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 1avcA1 LEU 267 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 1avcA1 LEU 267 HG -0.01 -0.00 0.08 -0.04 1.64 1.66 1avcA1 LEU 267 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 1avcA1 LEU 267 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1avcA1 GLY 268 H -0.00 -0.02 0.12 -0.55 8.43 7.98 1avcA1 GLY 268 HA2 -0.00 -0.15 0.45 -0.51 4.01 3.79 1avcA1 GLY 268 HA3 0.00 0.12 0.64 -0.51 4.01 4.26 1avcA1 THR 269 H 0.01 0.01 0.22 -0.55 8.28 7.96 1avcA1 THR 269 HA 0.00 0.58 1.10 -0.75 4.39 5.31 1avcA1 THR 269 HB 0.04 -0.19 0.10 -0.04 4.32 4.24 1avcA1 THR 269 HG23 0.04 -0.00 -0.13 -0.04 1.22 1.09 1avcA1 ARG 270 H 0.01 0.87 0.24 -0.55 8.46 9.03 1avcA1 ARG 270 HA 0.02 0.11 0.72 -0.75 4.34 4.44 1avcA1 ARG 270 HB2 0.01 0.17 0.27 -0.04 1.90 2.32 1avcA1 ARG 270 HB3 0.02 -0.23 0.26 -0.04 1.80 1.82 1avcA1 ARG 270 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 1avcA1 ARG 270 HG3 0.02 -0.09 0.04 -0.04 1.67 1.60 1avcA1 ARG 270 HD2 0.01 0.00 -0.08 -0.04 3.22 3.12 1avcA1 ARG 270 HD3 0.01 -0.04 -0.33 -0.04 3.22 2.82 1avcA1 ASP 271 H 0.04 0.47 -0.48 -0.55 8.40 7.88 1avcA1 ASP 271 HA 0.14 0.06 0.28 -0.75 4.63 4.35 1avcA1 ASP 271 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 1avcA1 ASP 271 HB3 0.11 -0.03 0.02 -0.04 2.70 2.77 1avcA1 ASN 272 H 0.03 0.15 -0.30 -0.55 8.53 7.86 1avcA1 ASN 272 HA 0.05 0.05 0.35 -0.75 4.76 4.45 1avcA1 ASN 272 HB2 0.03 -0.01 0.05 -0.04 2.88 2.90 1avcA1 ASN 272 HB3 0.03 0.05 -0.10 -0.04 2.79 2.73 1avcA1 ASN 272 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1avcA1 ASN 272 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 1avcA1 THR 273 H 0.04 0.56 -0.14 -0.55 8.28 8.19 1avcA1 THR 273 HA 0.05 0.07 0.55 -0.75 4.39 4.30 1avcA1 THR 273 HB 0.04 0.17 0.13 -0.04 4.32 4.62 1avcA1 THR 273 HG23 0.05 0.01 -0.18 -0.04 1.22 1.07 1avcA1 LEU 274 H 0.05 0.33 -0.12 -0.55 8.37 8.09 1avcA1 LEU 274 HA 0.02 0.06 0.33 -0.75 4.35 4.01 1avcA1 LEU 274 HB2 0.04 0.04 -0.07 -0.04 1.64 1.61 1avcA1 LEU 274 HB3 0.08 0.02 0.08 -0.04 1.64 1.79 1avcA1 LEU 274 HG -0.05 -0.02 -0.21 -0.04 1.64 1.32 1avcA1 LEU 274 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 1avcA1 LEU 274 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 1avcA1 ILE 275 H 0.08 0.71 -0.07 -0.55 8.25 8.42 1avcA1 ILE 275 HA 0.02 0.03 0.31 -0.75 4.18 3.78 1avcA1 ILE 275 HB 0.07 0.06 0.01 -0.04 1.89 1.99 1avcA1 ILE 275 HG12 0.20 -0.03 -0.06 -0.04 1.49 1.57 1avcA1 ILE 275 HG13 0.23 -0.00 0.00 -0.04 1.21 1.40 1avcA1 ILE 275 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.64 1avcA1 ILE 275 HD13 0.21 -0.04 -0.13 -0.04 0.88 0.88 1avcA1 ARG 276 H 0.04 0.33 -0.36 -0.55 8.46 7.91 1avcA1 ARG 276 HA 0.01 0.04 0.33 -0.75 4.34 3.96 1avcA1 ARG 276 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 1avcA1 ARG 276 HB3 0.04 0.07 0.15 -0.04 1.80 2.03 1avcA1 ARG 276 HG2 0.03 -0.01 -0.28 -0.04 1.67 1.37 1avcA1 ARG 276 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.63 1avcA1 ARG 276 HD2 0.07 -0.03 -0.06 -0.04 3.22 3.17 1avcA1 ARG 276 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1avcA1 ILE 277 H 0.00 0.61 -0.23 -0.55 8.25 8.08 1avcA1 ILE 277 HA -0.16 0.01 0.46 -0.75 4.18 3.74 1avcA1 ILE 277 HB 0.00 0.13 0.10 -0.04 1.89 2.08 1avcA1 ILE 277 HG12 0.11 -0.07 -0.05 -0.04 1.49 1.45 1avcA1 ILE 277 HG13 0.07 -0.01 -0.03 -0.04 1.21 1.20 1avcA1 ILE 277 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.60 1avcA1 ILE 277 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 1avcA1 MET 278 H -0.04 0.70 -0.02 -0.55 8.47 8.57 1avcA1 MET 278 HA -0.06 -0.00 0.29 -0.75 4.52 4.00 1avcA1 MET 278 HB2 -0.05 0.06 0.05 -0.04 2.15 2.18 1avcA1 MET 278 HB3 -0.05 -0.02 -0.06 -0.04 2.03 1.87 1avcA1 MET 278 HG2 -0.04 0.10 0.03 -0.04 2.63 2.68 1avcA1 MET 278 HG3 -0.08 -0.06 -0.07 -0.04 2.56 2.31 1avcA1 MET 278 HE3 -0.04 0.03 -0.14 -0.04 2.10 1.90 1avcA1 VAL 279 H -0.04 0.41 -0.46 -0.55 8.24 7.60 1avcA1 VAL 279 HA -0.03 0.10 0.56 -0.75 4.13 4.00 1avcA1 VAL 279 HB -0.02 0.10 0.07 -0.04 2.12 2.23 1avcA1 VAL 279 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 1avcA1 VAL 279 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1avcA1 SER 280 H -0.07 0.53 -0.03 -0.55 8.46 8.34 1avcA1 SER 280 HA -0.04 0.06 0.49 -0.75 4.49 4.25 1avcA1 SER 280 HB2 -0.09 -0.11 0.04 -0.04 3.95 3.76 1avcA1 SER 280 HB3 -0.04 0.01 0.12 -0.04 3.93 3.97 1avcA1 ARG 281 H -0.17 0.64 -0.15 -0.55 8.46 8.23 1avcA1 ARG 281 HA -0.13 0.11 0.88 -0.75 4.34 4.44 1avcA1 ARG 281 HB2 -0.19 0.12 0.00 -0.04 1.90 1.80 1avcA1 ARG 281 HB3 -0.18 -0.22 0.11 -0.04 1.80 1.47 1avcA1 ARG 281 HG2 -0.53 0.23 0.06 -0.04 1.67 1.39 1avcA1 ARG 281 HG3 -0.97 -0.03 -0.04 -0.04 1.67 0.59 1avcA1 ARG 281 HD2 -0.32 0.03 -0.48 -0.04 3.22 2.40 1avcA1 ARG 281 HD3 -1.14 0.04 -0.11 -0.04 3.22 1.97 1avcA1 SER 282 H -0.06 0.40 -0.47 -0.55 8.46 7.77 1avcA1 SER 282 HA -0.05 0.08 0.57 -0.75 4.49 4.34 1avcA1 SER 282 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.07 1avcA1 SER 282 HB3 -0.03 0.48 0.26 -0.04 3.93 4.59 1avcA1 GLU 283 H -0.03 0.19 -0.29 -0.55 8.60 7.92 1avcA1 GLU 283 HA 0.06 0.23 0.94 -0.75 4.29 4.76 1avcA1 GLU 283 HB2 0.03 0.03 0.08 -0.04 2.09 2.20 1avcA1 GLU 283 HB3 0.11 -0.04 0.24 -0.04 1.99 2.26 1avcA1 GLU 283 HG2 0.20 0.05 0.15 -0.04 2.34 2.70 1avcA1 GLU 283 HG3 0.10 0.16 -0.08 -0.04 2.34 2.47 1avcA1 LEU 284 H -0.10 0.18 -0.31 -0.55 8.37 7.59 1avcA1 LEU 284 HA -0.09 0.24 0.99 -0.75 4.35 4.74 1avcA1 LEU 284 HB2 -0.07 -0.07 0.19 -0.04 1.64 1.66 1avcA1 LEU 284 HB3 -0.03 0.00 0.02 -0.04 1.64 1.60 1avcA1 LEU 284 HG -0.02 -0.01 -0.20 -0.04 1.64 1.37 1avcA1 LEU 284 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 1avcA1 LEU 284 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 1avcA1 ASP 285 H -0.08 0.23 0.17 -0.55 8.40 8.17 1avcA1 ASP 285 HA -0.12 0.25 0.77 -0.75 4.63 4.78 1avcA1 ASP 285 HB2 0.01 -0.14 0.24 -0.04 2.71 2.78 1avcA1 ASP 285 HB3 -0.02 0.09 -0.02 -0.04 2.70 2.71 1avcA1 MET 286 H -0.11 0.17 0.19 -0.55 8.47 8.18 1avcA1 MET 286 HA -0.03 -0.01 0.42 -0.75 4.52 4.15 1avcA1 MET 286 HB2 -0.06 0.18 0.25 -0.04 2.15 2.48 1avcA1 MET 286 HB3 -0.07 -0.04 0.19 -0.04 2.03 2.07 1avcA1 MET 286 HG2 -0.03 0.26 0.13 -0.04 2.63 2.95 1avcA1 MET 286 HG3 -0.03 0.08 -0.00 -0.04 2.56 2.57 1avcA1 MET 286 HE3 -0.06 0.04 -0.19 -0.04 2.10 1.85 1avcA1 LEU 287 H -0.11 0.63 -0.17 -0.55 8.37 8.17 1avcA1 LEU 287 HA -0.04 0.11 0.43 -0.75 4.35 4.09 1avcA1 LEU 287 HB2 -0.18 0.18 0.02 -0.04 1.64 1.62 1avcA1 LEU 287 HB3 -0.19 -0.06 -0.05 -0.04 1.64 1.30 1avcA1 LEU 287 HG -0.10 -0.04 0.01 -0.04 1.64 1.47 1avcA1 LEU 287 HD13 -0.06 -0.00 -0.21 -0.04 0.93 0.63 1avcA1 LEU 287 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.65 1avcA1 ASP 288 H -0.06 0.20 -0.08 -0.55 8.40 7.91 1avcA1 ASP 288 HA 0.03 0.04 0.51 -0.75 4.63 4.46 1avcA1 ASP 288 HB2 -0.00 0.13 0.22 -0.04 2.71 3.01 1avcA1 ASP 288 HB3 0.02 -0.08 0.02 -0.04 2.70 2.62 1avcA1 ILE 289 H 0.04 0.63 -0.09 -0.55 8.25 8.28 1avcA1 ILE 289 HA 0.13 0.02 0.33 -0.75 4.18 3.91 1avcA1 ILE 289 HB 0.06 0.17 0.15 -0.04 1.89 2.23 1avcA1 ILE 289 HG12 0.21 0.20 0.10 -0.04 1.49 1.95 1avcA1 ILE 289 HG13 0.12 -0.09 0.06 -0.04 1.21 1.27 1avcA1 ILE 289 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.83 1avcA1 ILE 289 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 1avcA1 ARG 290 H 0.06 0.51 -0.26 -0.55 8.46 8.22 1avcA1 ARG 290 HA 0.13 -0.06 0.47 -0.75 4.34 4.12 1avcA1 ARG 290 HB2 0.04 0.25 0.25 -0.04 1.90 2.41 1avcA1 ARG 290 HB3 0.06 -0.05 0.01 -0.04 1.80 1.79 1avcA1 ARG 290 HG2 -0.00 -0.22 0.05 -0.04 1.67 1.46 1avcA1 ARG 290 HG3 0.01 0.05 0.08 -0.04 1.67 1.77 1avcA1 ARG 290 HD2 -0.01 0.15 -0.03 -0.04 3.22 3.29 1avcA1 ARG 290 HD3 -0.01 0.08 -0.01 -0.04 3.22 3.24 1avcA1 GLU 291 H 0.13 0.50 -0.03 -0.55 8.60 8.66 1avcA1 GLU 291 HA 0.29 0.06 0.40 -0.75 4.29 4.29 1avcA1 GLU 291 HB2 0.20 0.01 0.27 -0.04 2.09 2.52 1avcA1 GLU 291 HB3 0.44 -0.08 0.02 -0.04 1.99 2.33 1avcA1 GLU 291 HG2 0.46 0.04 0.05 -0.04 2.34 2.85 1avcA1 GLU 291 HG3 0.21 0.02 0.06 -0.04 2.34 2.59 1avcA1 ILE 292 H 0.15 0.48 -0.32 -0.55 8.25 8.02 1avcA1 ILE 292 HA 0.05 0.07 0.56 -0.75 4.18 4.10 1avcA1 ILE 292 HB 0.09 0.12 0.07 -0.04 1.89 2.13 1avcA1 ILE 292 HG12 -0.09 0.01 0.01 -0.04 1.49 1.37 1avcA1 ILE 292 HG13 -0.00 0.12 0.03 -0.04 1.21 1.31 1avcA1 ILE 292 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.69 1avcA1 ILE 292 HD13 -0.00 -0.05 -0.24 -0.04 0.88 0.55 1avcA1 PHE 293 H 0.31 0.66 0.04 -0.55 8.34 8.80 1avcA1 PHE 293 HA 0.20 0.01 0.37 -0.75 4.62 4.45 1avcA1 PHE 293 HB2 0.15 0.13 0.18 -0.04 3.15 3.57 1avcA1 PHE 293 HB3 0.15 -0.08 0.20 -0.04 3.06 3.30 1avcA1 PHE 293 HD2 0.20 0.08 -0.15 -0.04 7.28 7.37 1avcA1 PHE 293 HE2 0.13 0.01 -0.21 -0.04 7.38 7.28 1avcA1 PHE 293 HZ 0.07 -0.00 -0.14 -0.04 7.32 7.21 1avcA1 ARG 294 H 0.35 0.55 -0.09 -0.55 8.46 8.73 1avcA1 ARG 294 HA 0.35 0.14 0.24 -0.75 4.34 4.32 1avcA1 ARG 294 HB2 0.24 -0.04 0.11 -0.04 1.90 2.17 1avcA1 ARG 294 HB3 0.31 0.06 -0.01 -0.04 1.80 2.12 1avcA1 ARG 294 HG2 0.22 0.14 -0.05 -0.04 1.67 1.94 1avcA1 ARG 294 HG3 0.17 -0.16 -0.02 -0.04 1.67 1.61 1avcA1 ARG 294 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.13 1avcA1 ARG 294 HD3 0.11 0.03 -0.08 -0.04 3.22 3.23 1avcA1 THR 295 H 0.24 0.20 -0.40 -0.55 8.28 7.78 1avcA1 THR 295 HA 0.07 0.00 0.41 -0.75 4.39 4.12 1avcA1 THR 295 HB 0.09 0.05 0.16 -0.04 4.32 4.58 1avcA1 THR 295 HG23 -0.01 -0.05 -0.09 -0.04 1.22 1.03 1avcA1 LYS 296 H -0.15 0.70 -0.02 -0.55 8.42 8.40 1avcA1 LYS 296 HA -0.40 -0.00 0.44 -0.75 4.32 3.59 1avcA1 LYS 296 HB2 -0.54 0.19 0.09 -0.04 1.87 1.57 1avcA1 LYS 296 HB3 -1.49 -0.05 -0.08 -0.04 1.79 0.13 1avcA1 LYS 296 HG2 -0.44 -0.01 0.01 -0.04 1.46 0.97 1avcA1 LYS 296 HG3 -0.29 -0.05 -0.03 -0.04 1.46 1.05 1avcA1 LYS 296 HD2 -0.21 -0.10 -0.06 -0.04 1.69 1.28 1avcA1 LYS 296 HD3 -0.39 0.01 -0.09 -0.04 1.68 1.17 1avcA1 LYS 296 HE2 -0.39 0.03 -0.05 -0.04 2.99 2.54 1avcA1 LYS 296 HE3 -0.29 0.00 -0.04 -0.04 2.99 2.62 1avcA1 TYR 297 H -0.16 0.57 -0.30 -0.55 8.29 7.85 1avcA1 TYR 297 HA -0.19 0.10 0.88 -0.75 4.56 4.60 1avcA1 TYR 297 HB2 -0.26 0.18 -0.05 -0.04 3.06 2.89 1avcA1 TYR 297 HB3 -0.10 -0.18 0.03 -0.04 2.98 2.68 1avcA1 TYR 297 HD2 -1.14 0.01 -0.02 -0.04 7.15 5.96 1avcA1 TYR 297 HE2 -0.81 -0.02 -0.17 -0.04 6.85 5.81 1avcA1 GLU 298 H 0.17 0.06 0.08 -0.55 8.60 8.36 1avcA1 GLU 298 HA 0.11 0.09 0.33 -0.75 4.29 4.07 1avcA1 GLU 298 HB2 0.15 -0.04 -0.00 -0.04 2.09 2.15 1avcA1 GLU 298 HB3 0.11 -0.01 0.03 -0.04 1.99 2.08 1avcA1 GLU 298 HG2 0.13 -0.00 0.01 -0.04 2.34 2.44 1avcA1 GLU 298 HG3 0.11 0.05 0.07 -0.04 2.34 2.52 1avcA1 LYS 299 H 0.26 0.02 -0.09 -0.55 8.42 8.05 1avcA1 LYS 299 HA 0.17 0.11 0.62 -0.75 4.32 4.48 1avcA1 LYS 299 HB2 0.26 0.02 -0.11 -0.04 1.87 2.00 1avcA1 LYS 299 HB3 0.15 -0.08 -0.00 -0.04 1.79 1.81 1avcA1 LYS 299 HG2 0.11 0.02 -0.09 -0.04 1.46 1.47 1avcA1 LYS 299 HG3 0.17 -0.08 -0.04 -0.04 1.46 1.47 1avcA1 LYS 299 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 1avcA1 LYS 299 HD3 0.13 0.02 -0.08 -0.04 1.68 1.71 1avcA1 LYS 299 HE2 0.07 -0.07 -0.23 -0.04 2.99 2.72 1avcA1 LYS 299 HE3 0.06 -0.00 -0.11 -0.04 2.99 2.89 1avcA1 SER 300 H 0.16 0.05 0.12 -0.55 8.46 8.25 1avcA1 SER 300 HA 0.29 0.25 0.50 -0.75 4.49 4.77 1avcA1 SER 300 HB2 0.11 0.06 0.11 -0.04 3.95 4.19 1avcA1 SER 300 HB3 0.13 0.15 0.11 -0.04 3.93 4.28 1avcA1 LEU 301 H -0.14 0.23 0.10 -0.55 8.37 8.02 1avcA1 LEU 301 HA -1.02 0.12 0.27 -0.75 4.35 2.97 1avcA1 LEU 301 HB2 -0.58 0.07 0.10 -0.04 1.64 1.18 1avcA1 LEU 301 HB3 -0.17 -0.04 0.08 -0.04 1.64 1.47 1avcA1 LEU 301 HG -0.17 -0.00 -0.23 -0.04 1.64 1.19 1avcA1 LEU 301 HD13 -0.43 0.00 -0.05 -0.04 0.93 0.41 1avcA1 LEU 301 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.72 1avcA1 TYR 302 H 0.07 0.08 -0.25 -0.55 8.29 7.64 1avcA1 TYR 302 HA -0.09 0.10 0.31 -0.75 4.56 4.12 1avcA1 TYR 302 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.01 1avcA1 TYR 302 HB3 -0.03 -0.02 -0.00 -0.04 2.98 2.89 1avcA1 TYR 302 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.94 1avcA1 TYR 302 HE2 -0.02 0.10 -0.08 -0.04 6.85 6.81 1avcA1 SER 303 H 0.09 0.05 -0.26 -0.55 8.46 7.79 1avcA1 SER 303 HA -0.03 0.07 0.36 -0.75 4.49 4.13 1avcA1 SER 303 HB2 0.08 0.02 0.10 -0.04 3.95 4.10 1avcA1 SER 303 HB3 0.05 0.04 -0.02 -0.04 3.93 3.96 1avcA1 MET 304 H -0.02 0.60 -0.19 -0.55 8.47 8.31 1avcA1 MET 304 HA -0.01 0.04 0.29 -0.75 4.52 4.09 1avcA1 MET 304 HB2 0.12 0.01 -0.11 -0.04 2.15 2.12 1avcA1 MET 304 HB3 -0.11 0.05 -0.05 -0.04 2.03 1.88 1avcA1 MET 304 HG2 -0.03 -0.00 -0.23 -0.04 2.63 2.33 1avcA1 MET 304 HG3 -0.04 0.00 -0.07 -0.04 2.56 2.41 1avcA1 MET 304 HE3 0.24 -0.01 -0.12 -0.04 2.10 2.17 1avcA1 ILE 305 H -0.15 0.54 -0.26 -0.55 8.25 7.83 1avcA1 ILE 305 HA -0.11 0.02 0.37 -0.75 4.18 3.71 1avcA1 ILE 305 HB -0.21 0.11 0.04 -0.04 1.89 1.79 1avcA1 ILE 305 HG12 -0.12 -0.07 -0.09 -0.04 1.49 1.17 1avcA1 ILE 305 HG13 -0.17 0.17 0.00 -0.04 1.21 1.17 1avcA1 ILE 305 HG23 -0.18 -0.03 -0.26 -0.04 0.93 0.43 1avcA1 ILE 305 HD13 -0.12 -0.03 -0.17 -0.04 0.88 0.52 1avcA1 LYS 306 H -0.23 0.58 -0.13 -0.55 8.42 8.08 1avcA1 LYS 306 HA -0.19 -0.03 0.32 -0.75 4.32 3.66 1avcA1 LYS 306 HB2 -0.44 -0.04 0.06 -0.04 1.87 1.40 1avcA1 LYS 306 HB3 -0.21 0.10 0.16 -0.04 1.79 1.79 1avcA1 LYS 306 HG2 -0.09 0.04 -0.33 -0.04 1.46 1.04 1avcA1 LYS 306 HG3 -0.12 -0.06 -0.01 -0.04 1.46 1.23 1avcA1 LYS 306 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1avcA1 LYS 306 HD3 -0.12 -0.02 -0.05 -0.04 1.68 1.45 1avcA1 LYS 306 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 1avcA1 LYS 306 HE3 -0.09 0.08 -0.00 -0.04 2.99 2.94 1avcA1 ASN 307 H -0.08 0.37 -0.39 -0.55 8.53 7.88 1avcA1 ASN 307 HA -0.04 0.09 0.64 -0.75 4.76 4.70 1avcA1 ASN 307 HB2 -0.02 0.09 0.02 -0.04 2.88 2.92 1avcA1 ASN 307 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.70 1avcA1 ASN 307 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.83 1avcA1 ASN 307 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.58 1avcA1 ASP 308 H -0.05 0.27 -0.19 -0.55 8.40 7.89 1avcA1 ASP 308 HA -0.01 0.12 0.78 -0.75 4.63 4.76 1avcA1 ASP 308 HB2 -0.04 0.27 0.12 -0.04 2.71 3.02 1avcA1 ASP 308 HB3 -0.01 -0.12 -0.07 -0.04 2.70 2.45 1avcA1 THR 309 H -0.04 0.50 -0.04 -0.55 8.28 8.16 1avcA1 THR 309 HA 0.11 0.14 0.92 -0.75 4.39 4.80 1avcA1 THR 309 HB 0.08 -0.19 -0.02 -0.04 4.32 4.15 1avcA1 THR 309 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.04 1avcA1 SER 310 H 0.17 0.13 0.15 -0.55 8.46 8.36 1avcA1 SER 310 HA -0.01 0.24 0.62 -0.75 4.49 4.59 1avcA1 SER 310 HB2 0.01 0.17 -0.31 -0.04 3.95 3.77 1avcA1 SER 310 HB3 0.01 -0.07 -0.06 -0.04 3.93 3.78 1avcA1 GLY 311 H -0.02 0.23 0.15 -0.55 8.43 8.25 1avcA1 GLY 311 HA2 -0.06 0.13 0.36 -0.51 4.01 3.93 1avcA1 GLY 311 HA3 -0.05 0.04 0.53 -0.51 4.01 4.03 1avcA1 GLU 312 H -0.23 0.18 0.22 -0.55 8.60 8.22 1avcA1 GLU 312 HA -0.15 0.15 0.49 -0.75 4.29 4.03 1avcA1 GLU 312 HB2 -1.05 -0.02 0.14 -0.04 2.09 1.12 1avcA1 GLU 312 HB3 -0.81 0.07 -0.04 -0.04 1.99 1.17 1avcA1 GLU 312 HG2 -0.44 -0.00 -0.07 -0.04 2.34 1.78 1avcA1 GLU 312 HG3 -0.21 0.05 -0.04 -0.04 2.34 2.09 1avcA1 TYR 313 H 0.04 0.09 0.01 -0.55 8.29 7.88 1avcA1 TYR 313 HA 0.25 0.07 0.33 -0.75 4.56 4.45 1avcA1 TYR 313 HB2 0.14 -0.14 0.10 -0.04 3.06 3.11 1avcA1 TYR 313 HB3 0.01 0.22 0.15 -0.04 2.98 3.32 1avcA1 TYR 313 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.01 1avcA1 TYR 313 HE2 0.01 0.07 -0.08 -0.04 6.85 6.81 1avcA1 LYS 314 H 0.04 0.27 -0.72 -0.55 8.42 7.46 1avcA1 LYS 314 HA -0.23 0.08 0.30 -0.75 4.32 3.72 1avcA1 LYS 314 HB2 -0.02 -0.11 -0.61 -0.04 1.87 1.08 1avcA1 LYS 314 HB3 -0.03 0.02 -0.35 -0.04 1.79 1.39 1avcA1 LYS 314 HG2 -0.10 -0.02 -0.51 -0.04 1.46 0.79 1avcA1 LYS 314 HG3 -0.13 0.03 -0.24 -0.04 1.46 1.08 1avcA1 LYS 314 HD2 -0.07 0.49 0.02 -0.04 1.69 2.08 1avcA1 LYS 314 HD3 -0.04 -0.23 -0.06 -0.04 1.68 1.30 1avcA1 LYS 314 HE2 -0.06 -0.09 -0.07 -0.04 2.99 2.73 1avcA1 LYS 314 HE3 -0.11 -0.05 -0.08 -0.04 2.99 2.72 1avcA1 LYS 315 H -0.05 0.31 -0.23 -0.55 8.42 7.90 1avcA1 LYS 315 HA -0.04 0.06 0.29 -0.75 4.32 3.87 1avcA1 LYS 315 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 1avcA1 LYS 315 HB3 -0.03 0.02 0.10 -0.04 1.79 1.85 1avcA1 LYS 315 HG2 0.00 0.03 -0.19 -0.04 1.46 1.26 1avcA1 LYS 315 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 1avcA1 LYS 315 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1avcA1 LYS 315 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1avcA1 LYS 315 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.94 1avcA1 LYS 315 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1avcA1 THR 316 H 0.01 0.68 -0.26 -0.55 8.28 8.16 1avcA1 THR 316 HA 0.03 0.09 0.32 -0.75 4.39 4.07 1avcA1 THR 316 HB 0.04 0.04 -0.01 -0.04 4.32 4.35 1avcA1 THR 316 HG23 0.04 0.00 -0.12 -0.04 1.22 1.09 1avcA1 LEU 317 H -0.16 0.43 -0.22 -0.55 8.37 7.87 1avcA1 LEU 317 HA -0.11 0.02 0.33 -0.75 4.35 3.84 1avcA1 LEU 317 HB2 -0.26 0.12 0.11 -0.04 1.64 1.56 1avcA1 LEU 317 HB3 -0.19 -0.04 -0.09 -0.04 1.64 1.28 1avcA1 LEU 317 HG -0.57 0.16 0.04 -0.04 1.64 1.23 1avcA1 LEU 317 HD13 -0.54 -0.03 -0.11 -0.04 0.93 0.20 1avcA1 LEU 317 HD23 -0.16 -0.02 -0.12 -0.04 0.89 0.56 1avcA1 LEU 318 H -0.10 0.63 -0.29 -0.55 8.37 8.07 1avcA1 LEU 318 HA -0.03 -0.04 0.32 -0.75 4.35 3.84 1avcA1 LEU 318 HB2 -0.03 0.14 0.03 -0.04 1.64 1.73 1avcA1 LEU 318 HB3 0.10 -0.03 -0.06 -0.04 1.64 1.61 1avcA1 LEU 318 HG -0.21 0.17 -0.13 -0.04 1.64 1.43 1avcA1 LEU 318 HD13 -0.28 -0.02 -0.10 -0.04 0.93 0.49 1avcA1 LEU 318 HD23 -0.69 -0.04 -0.08 -0.04 0.89 0.04 1avcA1 LYS 319 H 0.00 0.31 -0.50 -0.55 8.42 7.68 1avcA1 LYS 319 HA 0.05 0.07 0.48 -0.75 4.32 4.16 1avcA1 LYS 319 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 1avcA1 LYS 319 HB3 0.01 0.05 -0.05 -0.04 1.79 1.75 1avcA1 LYS 319 HG2 0.03 0.07 -0.03 -0.04 1.46 1.49 1avcA1 LYS 319 HG3 0.02 -0.11 -0.12 -0.04 1.46 1.21 1avcA1 LYS 319 HD2 0.02 0.07 -0.00 -0.04 1.69 1.73 1avcA1 LYS 319 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1avcA1 LYS 319 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 1avcA1 LYS 319 HE3 0.01 -0.07 -0.11 -0.04 2.99 2.78 1avcA1 LEU 320 H -0.01 0.49 -0.05 -0.55 8.37 8.25 1avcA1 LEU 320 HA -0.01 0.06 0.36 -0.75 4.35 4.01 1avcA1 LEU 320 HB2 -0.04 0.01 0.12 -0.04 1.64 1.70 1avcA1 LEU 320 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.52 1avcA1 LEU 320 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 1avcA1 LEU 320 HD13 -0.04 -0.04 -0.24 -0.04 0.93 0.58 1avcA1 LEU 320 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.86 1avcA1 CYS 321 H 0.00 0.45 -0.32 -0.55 8.50 8.10 1avcA1 CYS 321 HA -0.01 -0.03 0.37 -0.75 4.58 4.15 1avcA1 CYS 321 HB2 -0.01 -0.05 -0.03 -0.04 2.97 2.84 1avcA1 CYS 321 HB3 0.08 0.13 0.06 -0.04 2.97 3.19 1avcA1 GLY 322 H 0.06 0.47 -0.29 -0.55 8.43 8.13 1avcA1 GLY 322 HA2 -0.00 0.16 0.29 -0.51 4.01 3.95 1avcA1 GLY 322 HA3 -0.02 0.13 0.85 -0.51 4.01 4.46 1avcA1 GLY 323 H -0.07 0.12 -0.22 -0.55 8.43 7.72 1avcA1 GLY 323 HA2 -0.37 -0.06 0.16 -0.51 4.01 3.23 1avcA1 GLY 323 HA3 -0.86 0.11 0.19 -0.51 4.01 2.93 1avcA1 GLN 330 HA -0.89 -0.04 0.12 -0.75 4.36 2.80 1avcA1 GLN 330 HB2 -0.12 -0.05 0.00 -0.04 2.15 1.93 1avcA1 GLN 330 HB3 -0.32 0.04 0.05 -0.04 2.02 1.75 1avcA1 GLN 330 HG2 -0.45 0.03 0.05 -0.04 2.40 1.99 1avcA1 GLN 330 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1avcA1 GLN 330 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 1avcA1 GLN 330 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1avcA1 PHE 331 H -0.25 0.21 0.13 -0.55 8.34 7.88 1avcA1 PHE 331 HA 0.13 0.09 0.70 -0.75 4.62 4.80 1avcA1 PHE 331 HB2 -0.08 0.42 0.21 -0.04 3.15 3.66 1avcA1 PHE 331 HB3 0.03 -0.20 -0.02 -0.04 3.06 2.83 1avcA1 PHE 331 HD2 0.11 0.03 -0.05 -0.04 7.28 7.33 1avcA1 PHE 331 HE2 0.19 -0.04 -0.05 -0.04 7.38 7.43 1avcA1 PHE 331 HZ 0.30 0.01 0.01 -0.04 7.32 7.60 1avcA1 PHE 332 H 0.38 0.01 0.19 -0.55 8.34 8.37 1avcA1 PHE 332 HA 0.03 0.34 0.85 -0.75 4.62 5.09 1avcA1 PHE 332 HB2 0.05 -0.12 0.10 -0.04 3.15 3.13 1avcA1 PHE 332 HB3 0.02 -0.05 0.08 -0.04 3.06 3.07 1avcA1 PHE 332 HD2 0.05 -0.07 -0.19 -0.04 7.28 7.03 1avcA1 PHE 332 HE2 0.02 0.06 -0.05 -0.04 7.38 7.37 1avcA1 PHE 332 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1avcA1 PRO 333 HA 0.00 0.10 0.37 -0.51 4.44 4.41 1avcA1 PRO 333 HB2 0.06 -0.02 0.06 -0.04 2.28 2.34 1avcA1 PRO 333 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1avcA1 PRO 333 HG2 0.11 0.06 0.10 -0.04 2.03 2.26 1avcA1 PRO 333 HG3 0.02 0.09 0.11 -0.04 2.03 2.22 1avcA1 PRO 333 HD2 0.19 0.14 0.25 -0.04 3.68 4.22 1avcA1 PRO 333 HD3 -0.06 0.23 0.17 -0.04 3.65 3.95 1avcA1 GLU 334 H 0.09 0.03 -0.39 -0.55 8.60 7.78 1avcA1 GLU 334 HA 0.00 0.17 0.72 -0.75 4.29 4.44 1avcA1 GLU 334 HB2 0.02 0.05 0.11 -0.04 2.09 2.24 1avcA1 GLU 334 HB3 0.03 -0.07 0.19 -0.04 1.99 2.10 1avcA1 GLU 334 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.26 1avcA1 GLU 334 HG3 -0.01 0.02 -0.25 -0.04 2.34 2.06 1avcA1 ALA 335 H 0.01 0.08 0.16 -0.55 8.40 8.10 1avcA1 ALA 335 HA -0.20 0.03 0.36 -0.75 4.34 3.78 1avcA1 ALA 335 HB3 -0.12 -0.01 0.14 -0.04 1.41 1.37 1avcA1 ALA 336 H -0.11 0.58 -0.41 -0.55 8.40 7.91 1avcA1 ALA 336 HA -0.32 0.10 0.46 -0.75 4.34 3.84 1avcA1 ALA 336 HB3 0.04 0.01 -0.17 -0.04 1.41 1.25 1avcA1 GLN 337 H -0.05 0.30 -0.20 -0.55 8.47 7.97 1avcA1 GLN 337 HA 0.03 0.01 0.40 -0.75 4.36 4.04 1avcA1 GLN 337 HB2 -0.01 0.09 0.25 -0.04 2.15 2.44 1avcA1 GLN 337 HB3 -0.02 0.13 0.38 -0.04 2.02 2.47 1avcA1 GLN 337 HG2 0.03 -0.04 -0.35 -0.04 2.40 2.00 1avcA1 GLN 337 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 1avcA1 GLN 337 HE21 0.02 0.21 0.09 -0.04 6.97 7.24 1avcA1 GLN 337 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.58 1avcA1 VAL 338 H -0.07 0.47 -0.10 -0.55 8.24 7.99 1avcA1 VAL 338 HA -0.02 0.01 0.31 -0.75 4.13 3.68 1avcA1 VAL 338 HB -0.14 0.09 0.05 -0.04 2.12 2.08 1avcA1 VAL 338 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.70 1avcA1 VAL 338 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.89 1avcA1 ALA 339 H -0.15 0.38 -0.23 -0.55 8.40 7.85 1avcA1 ALA 339 HA -0.06 0.02 0.34 -0.75 4.34 3.88 1avcA1 ALA 339 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1avcA1 TYR 340 H 0.20 0.59 -0.18 -0.55 8.29 8.35 1avcA1 TYR 340 HA 0.25 0.01 0.45 -0.75 4.56 4.53 1avcA1 TYR 340 HB2 0.09 0.03 0.08 -0.04 3.06 3.22 1avcA1 TYR 340 HB3 0.05 0.12 0.19 -0.04 2.98 3.30 1avcA1 TYR 340 HD2 0.08 0.06 -0.04 -0.04 7.15 7.21 1avcA1 TYR 340 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1avcA1 GLN 341 H 0.18 0.82 0.05 -0.55 8.47 8.97 1avcA1 GLN 341 HA 0.04 -0.04 0.43 -0.75 4.36 4.04 1avcA1 GLN 341 HB2 0.08 0.22 0.12 -0.04 2.15 2.53 1avcA1 GLN 341 HB3 0.02 -0.02 -0.05 -0.04 2.02 1.93 1avcA1 GLN 341 HG2 0.16 -0.01 0.04 -0.04 2.40 2.55 1avcA1 GLN 341 HG3 0.08 -0.01 -0.00 -0.04 2.39 2.41 1avcA1 GLN 341 HE21 0.07 -0.00 -0.01 -0.04 6.97 6.99 1avcA1 GLN 341 HE22 0.11 0.01 0.01 -0.04 7.69 7.78 1avcA1 MET 342 H -0.05 0.54 -0.44 -0.55 8.47 7.98 1avcA1 MET 342 HA -0.16 -0.03 0.43 -0.75 4.52 4.01 1avcA1 MET 342 HB2 -0.27 0.28 0.19 -0.04 2.15 2.31 1avcA1 MET 342 HB3 -0.48 -0.04 -0.02 -0.04 2.03 1.44 1avcA1 MET 342 HG2 -0.19 -0.09 -0.01 -0.04 2.63 2.31 1avcA1 MET 342 HG3 -0.15 0.15 -0.13 -0.04 2.56 2.38 1avcA1 MET 342 HE3 -0.23 0.01 -0.09 -0.04 2.10 1.76 1avcA1 TRP 343 H 0.02 0.43 -0.13 -0.55 7.97 7.74 1avcA1 TRP 343 HA -0.03 0.10 0.57 -0.75 4.62 4.51 1avcA1 TRP 343 HB2 -0.12 0.12 0.17 -0.04 3.23 3.35 1avcA1 TRP 343 HB3 -0.04 0.04 0.01 -0.04 3.23 3.19 1avcA1 TRP 343 HD1 0.06 0.08 -0.05 -0.04 7.22 7.26 1avcA1 TRP 343 HE1 -0.03 -0.15 -0.00 -0.04 10.20 9.98 1avcA1 TRP 343 HE3 0.05 0.02 0.05 -0.04 7.59 7.66 1avcA1 TRP 343 HZ2 -0.32 -0.11 -0.04 -0.04 7.44 6.93 1avcA1 TRP 343 HZ3 0.06 0.10 -0.28 -0.04 7.13 6.97 1avcA1 TRP 343 HH2 -0.07 0.19 -0.01 -0.04 7.19 7.26 1avcA1 GLU 344 H -0.06 0.44 -0.05 -0.55 8.60 8.39 1avcA1 GLU 344 HA -0.04 0.02 0.40 -0.75 4.29 3.91 1avcA1 GLU 344 HB2 -0.23 -0.00 0.08 -0.04 2.09 1.90 1avcA1 GLU 344 HB3 -0.05 0.07 0.20 -0.04 1.99 2.17 1avcA1 GLU 344 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.27 1avcA1 GLU 344 HG3 0.01 0.01 -0.33 -0.04 2.34 1.99 1avcA1 LEU 345 H -0.02 0.58 -0.17 -0.55 8.37 8.21 1avcA1 LEU 345 HA 0.01 -0.04 0.41 -0.75 4.35 3.98 1avcA1 LEU 345 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 1avcA1 LEU 345 HB3 -0.06 0.17 0.15 -0.04 1.64 1.86 1avcA1 LEU 345 HG -0.03 0.07 -0.14 -0.04 1.64 1.50 1avcA1 LEU 345 HD13 0.01 -0.04 0.07 -0.04 0.93 0.93 1avcA1 LEU 345 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.78 1avcA1 SER 346 H -0.01 0.36 -0.16 -0.55 8.46 8.10 1avcA1 SER 346 HA 0.02 -0.00 0.45 -0.75 4.49 4.20 1avcA1 SER 346 HB2 -0.04 0.13 0.26 -0.04 3.95 4.27 1avcA1 SER 346 HB3 0.02 -0.00 0.28 -0.04 3.93 4.19 1avcA1 ALA 347 H 0.08 0.29 -0.48 -0.55 8.40 7.74 1avcA1 ALA 347 HA 0.07 0.07 0.63 -0.75 4.34 4.36 1avcA1 ALA 347 HB3 0.05 -0.03 0.08 -0.04 1.41 1.46 1avcA1 VAL 348 H 0.03 0.40 0.04 -0.55 8.24 8.16 1avcA1 VAL 348 HA 0.02 0.11 0.83 -0.75 4.13 4.33 1avcA1 VAL 348 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 1avcA1 VAL 348 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1avcA1 VAL 348 HG23 0.02 0.08 0.02 -0.04 0.95 1.03 1avcA1 ALA 349 H 0.02 0.56 0.19 -0.55 8.40 8.63 1avcA1 ALA 349 HA 0.03 0.21 0.48 -0.75 4.34 4.31 1avcA1 ALA 349 HB3 0.02 -0.06 0.09 -0.04 1.41 1.43 1avcA1 ARG 350 H 0.02 0.86 0.37 -0.55 8.46 9.16 1avcA1 ARG 350 HA 0.02 0.11 0.74 -0.75 4.34 4.46 1avcA1 ARG 350 HB2 0.01 0.02 0.27 -0.04 1.90 2.17 1avcA1 ARG 350 HB3 0.02 -0.08 0.23 -0.04 1.80 1.93 1avcA1 ARG 350 HG2 0.02 -0.03 0.03 -0.04 1.67 1.64 1avcA1 ARG 350 HG3 0.01 0.04 0.09 -0.04 1.67 1.77 1avcA1 ARG 350 HD2 0.01 0.05 0.09 -0.04 3.22 3.33 1avcA1 ARG 350 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 1avcA1 VAL 351 H 0.03 0.33 0.07 -0.55 8.24 8.12 1avcA1 VAL 351 HA 0.03 0.11 0.67 -0.75 4.13 4.18 1avcA1 VAL 351 HB 0.04 -0.03 -0.03 -0.04 2.12 2.07 1avcA1 VAL 351 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 1avcA1 VAL 351 HG23 0.03 0.06 -0.07 -0.04 0.95 0.94 1avcA1 GLU 352 H 0.03 0.18 0.13 -0.55 8.60 8.38 1avcA1 GLU 352 HA 0.02 0.15 0.94 -0.75 4.29 4.65 1avcA1 GLU 352 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 1avcA1 GLU 352 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1avcA1 GLU 352 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1avcA1 GLU 352 HG3 0.02 0.06 -0.14 -0.04 2.34 2.23 1avcA1 LEU 353 H 0.02 0.16 0.13 -0.55 8.37 8.14 1avcA1 LEU 353 HA 0.03 -0.03 0.59 -0.75 4.35 4.18 1avcA1 LEU 353 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 1avcA1 LEU 353 HB3 0.03 0.09 0.04 -0.04 1.64 1.76 1avcA1 LEU 353 HG 0.04 0.04 0.06 -0.04 1.64 1.74 1avcA1 LEU 353 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1avcA1 LEU 353 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1avcA1 LYS 354 H 0.02 0.02 0.31 -0.55 8.42 8.21 1avcA1 LYS 354 HA 0.00 0.17 0.84 -0.75 4.32 4.58 1avcA1 LYS 354 HB2 0.01 -0.09 0.06 -0.04 1.87 1.81 1avcA1 LYS 354 HB3 0.00 0.14 -0.01 -0.04 1.79 1.88 1avcA1 LYS 354 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 1avcA1 LYS 354 HG3 0.01 0.05 -0.33 -0.04 1.46 1.14 1avcA1 LYS 354 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1avcA1 LYS 354 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1avcA1 LYS 354 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1avcA1 LYS 354 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1avcA1 GLY 355 H -0.01 0.20 -0.01 -0.55 8.43 8.06 1avcA1 GLY 355 HA2 -0.02 -0.24 0.43 -0.51 4.01 3.67 1avcA1 GLY 355 HA3 -0.02 0.12 0.20 -0.51 4.01 3.80 1avcA1 THR 356 H -0.04 0.56 0.38 -0.55 8.28 8.63 1avcA1 THR 356 HA -0.02 0.16 0.95 -0.75 4.39 4.73 1avcA1 THR 356 HB -0.03 0.16 -0.13 -0.04 4.32 4.28 1avcA1 THR 356 HG23 -0.02 -0.09 -0.13 -0.04 1.22 0.93 1avcA1 VAL 357 H -0.05 0.22 0.28 -0.55 8.24 8.14 1avcA1 VAL 357 HA -0.04 0.19 0.85 -0.75 4.13 4.38 1avcA1 VAL 357 HB -0.10 0.20 0.06 -0.04 2.12 2.25 1avcA1 VAL 357 HG13 -0.08 0.04 0.11 -0.04 0.97 1.00 1avcA1 VAL 357 HG23 -0.07 -0.03 -0.35 -0.04 0.95 0.46 1avcA1 ARG 358 H -0.02 0.26 0.11 -0.55 8.46 8.26 1avcA1 ARG 358 HA -0.04 0.15 0.90 -0.75 4.34 4.59 1avcA1 ARG 358 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 1avcA1 ARG 358 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.77 1avcA1 ARG 358 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 1avcA1 ARG 358 HG3 -0.02 0.03 -0.42 -0.04 1.67 1.21 1avcA1 ARG 358 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 1avcA1 ARG 358 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1avcA1 PRO 359 HA -0.12 -0.27 0.48 -0.51 4.44 4.02 1avcA1 PRO 359 HB2 -0.06 0.10 -0.02 -0.04 2.28 2.25 1avcA1 PRO 359 HB3 -0.10 -0.08 0.16 -0.04 2.02 1.96 1avcA1 PRO 359 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1avcA1 PRO 359 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 1avcA1 PRO 359 HD2 -0.03 0.16 0.25 -0.04 3.68 4.01 1avcA1 PRO 359 HD3 -0.05 0.07 0.21 -0.04 3.65 3.84 1avcA1 ALA 360 H -0.15 -0.05 0.26 -0.55 8.40 7.91 1avcA1 ALA 360 HA -0.00 0.13 0.63 -0.75 4.34 4.34 1avcA1 ALA 360 HB3 0.00 0.09 0.17 -0.04 1.41 1.64 1avcA1 GLY 361 H 0.02 0.15 0.18 -0.55 8.43 8.24 1avcA1 GLY 361 HA2 0.04 0.05 0.55 -0.51 4.01 4.14 1avcA1 GLY 361 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1avcA1 ASP 362 H 0.06 0.12 0.16 -0.55 8.40 8.19 1avcA1 ASP 362 HA 0.05 0.01 0.31 -0.75 4.63 4.25 1avcA1 ASP 362 HB2 0.04 0.20 0.08 -0.04 2.71 2.99 1avcA1 ASP 362 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 1avcA1 PHE 363 H 0.20 0.05 -0.18 -0.55 8.34 7.86 1avcA1 PHE 363 HA 0.01 0.07 0.31 -0.75 4.62 4.25 1avcA1 PHE 363 HB2 0.01 0.28 0.06 -0.04 3.15 3.46 1avcA1 PHE 363 HB3 0.01 -0.06 0.13 -0.04 3.06 3.09 1avcA1 PHE 363 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 1avcA1 PHE 363 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1avcA1 PHE 363 HZ 0.00 0.11 0.04 -0.04 7.32 7.43 1avcA1 ASN 364 H -0.03 0.21 0.09 -0.55 8.53 8.26 1avcA1 ASN 364 HA -0.32 0.23 0.90 -0.75 4.76 4.82 1avcA1 ASN 364 HB2 -0.06 0.19 -0.05 -0.04 2.88 2.92 1avcA1 ASN 364 HB3 -0.06 -0.05 0.21 -0.04 2.79 2.85 1avcA1 ASN 364 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1avcA1 ASN 364 HD22 -0.03 0.09 -0.01 -0.04 7.74 7.74 1avcA1 PRO 365 HA -0.20 0.08 0.41 -0.51 4.44 4.22 1avcA1 PRO 365 HB2 -0.20 0.04 0.00 -0.04 2.28 2.08 1avcA1 PRO 365 HB3 -0.11 0.05 -0.11 -0.04 2.02 1.81 1avcA1 PRO 365 HG2 -0.31 0.09 0.02 -0.04 2.03 1.80 1avcA1 PRO 365 HG3 -0.99 0.06 -0.02 -0.04 2.03 1.04 1avcA1 PRO 365 HD2 -0.40 0.12 0.16 -0.04 3.68 3.51 1avcA1 PRO 365 HD3 -1.19 0.29 -0.20 -0.04 3.65 2.50 1avcA1 ASP 366 H -0.15 0.18 -0.16 -0.55 8.40 7.73 1avcA1 ASP 366 HA -0.03 0.09 0.32 -0.75 4.63 4.26 1avcA1 ASP 366 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 1avcA1 ASP 366 HB3 0.14 0.08 0.01 -0.04 2.70 2.89 1avcA1 ALA 367 H -0.04 0.15 -0.30 -0.55 8.40 7.67 1avcA1 ALA 367 HA 0.04 0.08 0.48 -0.75 4.34 4.19 1avcA1 ALA 367 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1avcA1 ASP 368 H 0.01 0.36 -0.20 -0.55 8.40 8.03 1avcA1 ASP 368 HA 0.08 0.06 0.46 -0.75 4.63 4.48 1avcA1 ASP 368 HB2 0.09 0.06 0.24 -0.04 2.71 3.07 1avcA1 ASP 368 HB3 0.13 -0.02 -0.04 -0.04 2.70 2.74 1avcA1 ALA 369 H 0.11 0.76 0.11 -0.55 8.40 8.84 1avcA1 ALA 369 HA 0.33 0.01 0.37 -0.75 4.34 4.30 1avcA1 ALA 369 HB3 0.28 0.02 0.06 -0.04 1.41 1.73 1avcA1 LYS 370 H 0.16 0.30 -0.57 -0.55 8.42 7.76 1avcA1 LYS 370 HA 0.26 0.05 0.43 -0.75 4.32 4.31 1avcA1 LYS 370 HB2 0.11 0.11 0.16 -0.04 1.87 2.21 1avcA1 LYS 370 HB3 0.10 -0.03 -0.05 -0.04 1.79 1.78 1avcA1 LYS 370 HG2 0.18 -0.03 0.02 -0.04 1.46 1.58 1avcA1 LYS 370 HG3 0.18 0.04 0.02 -0.04 1.46 1.66 1avcA1 LYS 370 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.67 1avcA1 LYS 370 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1avcA1 LYS 370 HE2 0.04 -0.08 -0.16 -0.04 2.99 2.75 1avcA1 LYS 370 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1avcA1 ALA 371 H 0.09 0.51 -0.06 -0.55 8.40 8.39 1avcA1 ALA 371 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 1avcA1 ALA 371 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1avcA1 LEU 372 H 0.10 0.51 -0.33 -0.55 8.37 8.10 1avcA1 LEU 372 HA 0.02 0.02 0.36 -0.75 4.35 3.99 1avcA1 LEU 372 HB2 0.13 0.09 0.09 -0.04 1.64 1.90 1avcA1 LEU 372 HB3 0.02 0.00 -0.12 -0.04 1.64 1.51 1avcA1 LEU 372 HG -0.06 -0.02 -0.07 -0.04 1.64 1.46 1avcA1 LEU 372 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 1avcA1 LEU 372 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 1avcA1 ARG 373 H 0.11 0.59 -0.08 -0.55 8.46 8.53 1avcA1 ARG 373 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1avcA1 ARG 373 HB2 -0.68 -0.02 0.11 -0.04 1.90 1.27 1avcA1 ARG 373 HB3 -0.16 0.10 0.21 -0.04 1.80 1.91 1avcA1 ARG 373 HG2 -0.26 -0.02 -0.05 -0.04 1.67 1.30 1avcA1 ARG 373 HG3 -0.15 -0.02 -0.26 -0.04 1.67 1.20 1avcA1 ARG 373 HD2 -0.35 -0.02 0.01 -0.04 3.22 2.82 1avcA1 ARG 373 HD3 -1.66 -0.00 -0.01 -0.04 3.22 1.51 1avcA1 LYS 374 H 0.03 0.58 -0.22 -0.55 8.42 8.25 1avcA1 LYS 374 HA 0.01 0.01 0.46 -0.75 4.32 4.05 1avcA1 LYS 374 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 1avcA1 LYS 374 HB3 0.03 0.08 0.14 -0.04 1.79 2.00 1avcA1 LYS 374 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1avcA1 LYS 374 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.38 1avcA1 LYS 374 HD2 0.01 0.06 -0.62 -0.04 1.69 1.10 1avcA1 LYS 374 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 1avcA1 LYS 374 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1avcA1 LYS 374 HE3 0.02 0.12 0.06 -0.04 2.99 3.15 1avcA1 ALA 375 H 0.01 0.51 -0.19 -0.55 8.40 8.18 1avcA1 ALA 375 HA 0.00 -0.01 0.50 -0.75 4.34 4.08 1avcA1 ALA 375 HB3 -0.00 0.04 0.18 -0.04 1.41 1.58 1avcA1 MET 376 H -0.01 0.21 -0.77 -0.55 8.47 7.35 1avcA1 MET 376 HA -0.02 0.09 0.91 -0.75 4.52 4.75 1avcA1 MET 376 HB2 -0.01 0.08 0.01 -0.04 2.15 2.18 1avcA1 MET 376 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.94 1avcA1 MET 376 HG2 -0.04 -0.02 -0.16 -0.04 2.63 2.37 1avcA1 MET 376 HG3 -0.03 0.18 -0.23 -0.04 2.56 2.44 1avcA1 MET 376 HE3 -0.14 -0.00 -0.29 -0.04 2.10 1.63 1avcA1 LYS 377 H -0.01 0.17 0.02 -0.55 8.42 8.05 1avcA1 LYS 377 HA -0.00 0.04 0.54 -0.75 4.32 4.14 1avcA1 LYS 377 HB2 -0.00 0.11 0.24 -0.04 1.87 2.18 1avcA1 LYS 377 HB3 0.00 -0.08 -0.01 -0.04 1.79 1.67 1avcA1 LYS 377 HG2 0.00 -0.08 0.05 -0.04 1.46 1.40 1avcA1 LYS 377 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 1avcA1 LYS 377 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 1avcA1 LYS 377 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1avcA1 LYS 377 HE2 0.01 -0.04 0.00 -0.04 2.99 2.93 1avcA1 LYS 377 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1avcA1 GLY 378 H 0.00 0.04 0.18 -0.55 8.43 8.11 1avcA1 GLY 378 HA2 0.00 -0.07 0.33 -0.51 4.01 3.76 1avcA1 GLY 378 HA3 0.00 0.13 0.75 -0.51 4.01 4.38 1avcA1 LEU 379 H 0.00 -0.00 0.15 -0.55 8.37 7.98 1avcA1 LEU 379 HA 0.00 0.12 0.58 -0.75 4.35 4.29 1avcA1 LEU 379 HB2 0.00 -0.04 0.14 -0.04 1.64 1.71 1avcA1 LEU 379 HB3 0.00 -0.11 0.18 -0.04 1.64 1.66 1avcA1 LEU 379 HG 0.00 0.03 -0.13 -0.04 1.64 1.51 1avcA1 LEU 379 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 1avcA1 LEU 379 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1avcA1 GLY 380 H 0.01 -0.07 0.06 -0.55 8.43 7.88 1avcA1 GLY 380 HA2 0.01 0.09 0.48 -0.51 4.01 4.08 1avcA1 GLY 380 HA3 0.01 -0.07 0.26 -0.51 4.01 3.70 1avcA1 THR 381 H 0.00 0.07 0.13 -0.55 8.28 7.94 1avcA1 THR 381 HA -0.01 0.36 0.92 -0.75 4.39 4.90 1avcA1 THR 381 HB -0.02 0.14 0.04 -0.04 4.32 4.44 1avcA1 THR 381 HG23 -0.01 0.10 0.17 -0.04 1.22 1.45 1avcA1 ASP 382 H -0.01 0.54 0.14 -0.55 8.40 8.52 1avcA1 ASP 382 HA -0.01 -0.07 0.51 -0.75 4.63 4.31 1avcA1 ASP 382 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 1avcA1 ASP 382 HB3 -0.01 0.09 0.36 -0.04 2.70 3.10 1avcA1 GLU 383 H -0.09 0.25 0.36 -0.55 8.60 8.57 1avcA1 GLU 383 HA -0.11 0.18 0.51 -0.75 4.29 4.11 1avcA1 GLU 383 HB2 -0.46 -0.01 0.19 -0.04 2.09 1.76 1avcA1 GLU 383 HB3 -0.48 -0.07 -0.01 -0.04 1.99 1.39 1avcA1 GLU 383 HG2 -0.12 -0.05 0.00 -0.04 2.34 2.13 1avcA1 GLU 383 HG3 -0.09 0.16 -0.07 -0.04 2.34 2.29 1avcA1 ASP 384 H -0.10 0.12 0.01 -0.55 8.40 7.88 1avcA1 ASP 384 HA -0.05 0.08 0.38 -0.75 4.63 4.28 1avcA1 ASP 384 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1avcA1 ASP 384 HB3 0.02 0.08 -0.06 -0.04 2.70 2.69 1avcA1 THR 385 H -0.02 0.13 -0.26 -0.55 8.28 7.58 1avcA1 THR 385 HA 0.00 0.07 0.37 -0.75 4.39 4.09 1avcA1 THR 385 HB -0.01 0.13 0.03 -0.04 4.32 4.43 1avcA1 THR 385 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 1avcA1 ILE 386 H -0.04 0.23 -0.34 -0.55 8.25 7.55 1avcA1 ILE 386 HA -0.02 0.03 0.31 -0.75 4.18 3.75 1avcA1 ILE 386 HB -0.07 0.07 0.14 -0.04 1.89 1.99 1avcA1 ILE 386 HG12 -0.04 -0.06 -0.03 -0.04 1.49 1.33 1avcA1 ILE 386 HG13 -0.03 0.14 0.05 -0.04 1.21 1.32 1avcA1 ILE 386 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1avcA1 ILE 386 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.59 1avcA1 ILE 387 H -0.03 0.40 -0.40 -0.55 8.25 7.66 1avcA1 ILE 387 HA -0.02 0.02 0.52 -0.75 4.18 3.95 1avcA1 ILE 387 HB -0.01 0.11 0.12 -0.04 1.89 2.07 1avcA1 ILE 387 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.33 1avcA1 ILE 387 HG13 -0.07 0.06 -0.05 -0.04 1.21 1.11 1avcA1 ILE 387 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 1avcA1 ILE 387 HD13 -0.07 -0.05 -0.09 -0.04 0.88 0.63 1avcA1 ASP 388 H 0.04 0.53 0.00 -0.55 8.40 8.42 1avcA1 ASP 388 HA 0.21 0.03 0.27 -0.75 4.63 4.39 1avcA1 ASP 388 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1avcA1 ASP 388 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 1avcA1 ILE 389 H 0.06 0.22 -0.67 -0.55 8.25 7.30 1avcA1 ILE 389 HA 0.08 0.17 0.66 -0.75 4.18 4.34 1avcA1 ILE 389 HB 0.04 0.01 0.05 -0.04 1.89 1.95 1avcA1 ILE 389 HG12 0.05 -0.03 -0.09 -0.04 1.49 1.38 1avcA1 ILE 389 HG13 0.04 0.02 -0.14 -0.04 1.21 1.09 1avcA1 ILE 389 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.74 1avcA1 ILE 389 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1avcA1 ILE 390 H 0.02 0.36 0.01 -0.55 8.25 8.09 1avcA1 ILE 390 HA -0.02 -0.01 0.26 -0.75 4.18 3.66 1avcA1 ILE 390 HB -0.04 -0.01 0.14 -0.04 1.89 1.94 1avcA1 ILE 390 HG12 -0.02 0.33 0.20 -0.04 1.49 1.96 1avcA1 ILE 390 HG13 -0.05 -0.07 0.00 -0.04 1.21 1.06 1avcA1 ILE 390 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1avcA1 ILE 390 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.71 1avcA1 THR 391 H -0.04 0.38 -0.11 -0.55 8.28 7.96 1avcA1 THR 391 HA -0.15 0.04 0.35 -0.75 4.39 3.88 1avcA1 THR 391 HB -0.26 -0.03 0.01 -0.04 4.32 4.00 1avcA1 THR 391 HG23 -0.09 -0.03 0.05 -0.04 1.22 1.11 1avcA1 HIS 392 H 0.03 0.40 -0.88 -0.55 8.41 7.41 1avcA1 HIS 392 HA -0.04 0.18 0.84 -0.75 4.63 4.85 1avcA1 HIS 392 HB2 -0.01 0.20 0.12 -0.04 3.26 3.53 1avcA1 HIS 392 HB3 -0.02 -0.12 0.21 -0.04 3.20 3.23 1avcA1 HIS 392 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 1avcA1 HIS 392 HE1 -0.01 -0.12 -0.13 -0.04 7.75 7.45 1avcA1 ARG 393 H -0.06 0.41 -0.25 -0.55 8.46 8.00 1avcA1 ARG 393 HA -0.11 -0.04 0.69 -0.75 4.34 4.12 1avcA1 ARG 393 HB2 -0.08 0.08 -0.07 -0.04 1.90 1.78 1avcA1 ARG 393 HB3 -0.22 -0.18 -0.06 -0.04 1.80 1.29 1avcA1 ARG 393 HG2 0.02 0.18 -0.84 -0.04 1.67 0.99 1avcA1 ARG 393 HG3 0.02 -0.09 -0.29 -0.04 1.67 1.27 1avcA1 ARG 393 HD2 -0.25 -0.15 -0.04 -0.04 3.22 2.74 1avcA1 ARG 393 HD3 -0.04 0.11 0.09 -0.04 3.22 3.34 1avcA1 SER 394 H -0.16 -0.01 0.05 -0.55 8.46 7.79 1avcA1 SER 394 HA -0.09 0.21 0.32 -0.75 4.49 4.19 1avcA1 SER 394 HB2 -0.08 -0.01 0.12 -0.04 3.95 3.95 1avcA1 SER 394 HB3 -0.09 0.15 0.08 -0.04 3.93 4.03 1avcA1 ASN 395 H -0.07 0.22 0.18 -0.55 8.53 8.31 1avcA1 ASN 395 HA -0.06 0.25 0.36 -0.75 4.76 4.55 1avcA1 ASN 395 HB2 -0.05 0.09 0.18 -0.04 2.88 3.05 1avcA1 ASN 395 HB3 -0.03 -0.10 0.10 -0.04 2.79 2.71 1avcA1 ASN 395 HD21 -0.04 0.49 -0.19 -0.04 7.03 7.25 1avcA1 ASN 395 HD22 -0.07 0.07 0.08 -0.04 7.74 7.77 1avcA1 ALA 396 H -0.06 0.05 -0.36 -0.55 8.40 7.48 1avcA1 ALA 396 HA -0.02 0.11 0.46 -0.75 4.34 4.14 1avcA1 ALA 396 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1avcA1 GLN 397 H -0.16 0.09 -0.10 -0.55 8.47 7.76 1avcA1 GLN 397 HA -0.17 0.02 0.38 -0.75 4.36 3.84 1avcA1 GLN 397 HB2 -0.40 0.10 0.11 -0.04 2.15 1.92 1avcA1 GLN 397 HB3 -1.15 0.02 0.00 -0.04 2.02 0.85 1avcA1 GLN 397 HG2 -0.92 0.03 0.07 -0.04 2.40 1.54 1avcA1 GLN 397 HG3 -0.33 -0.05 0.11 -0.04 2.39 2.08 1avcA1 GLN 397 HE21 -0.16 0.44 0.12 -0.04 6.97 7.32 1avcA1 GLN 397 HE22 -0.20 -0.01 0.06 -0.04 7.69 7.50 1avcA1 ARG 398 H -0.09 0.54 -0.50 -0.55 8.46 7.85 1avcA1 ARG 398 HA 0.00 -0.01 0.36 -0.75 4.34 3.93 1avcA1 ARG 398 HB2 -0.05 0.11 0.07 -0.04 1.90 1.99 1avcA1 ARG 398 HB3 -0.03 0.02 -0.07 -0.04 1.80 1.67 1avcA1 ARG 398 HG2 -0.04 -0.13 -0.07 -0.04 1.67 1.39 1avcA1 ARG 398 HG3 -0.06 0.01 -0.16 -0.04 1.67 1.41 1avcA1 ARG 398 HD2 -0.07 0.16 -0.09 -0.04 3.22 3.18 1avcA1 ARG 398 HD3 -0.07 -0.14 -0.36 -0.04 3.22 2.60 1avcA1 GLN 399 H -0.01 0.51 -0.09 -0.55 8.47 8.33 1avcA1 GLN 399 HA 0.01 0.04 0.42 -0.75 4.36 4.07 1avcA1 GLN 399 HB2 0.02 0.14 0.16 -0.04 2.15 2.42 1avcA1 GLN 399 HB3 0.02 -0.09 0.11 -0.04 2.02 2.02 1avcA1 GLN 399 HG2 -0.00 0.31 0.19 -0.04 2.40 2.86 1avcA1 GLN 399 HG3 0.02 -0.12 0.06 -0.04 2.39 2.31 1avcA1 GLN 399 HE21 -0.02 0.37 -0.25 -0.04 6.97 7.03 1avcA1 GLN 399 HE22 -0.02 0.26 0.01 -0.04 7.69 7.91 1avcA1 GLN 400 H 0.08 0.33 -0.62 -0.55 8.47 7.72 1avcA1 GLN 400 HA 0.08 0.03 0.52 -0.75 4.36 4.24 1avcA1 GLN 400 HB2 0.24 0.07 0.18 -0.04 2.15 2.60 1avcA1 GLN 400 HB3 0.39 -0.01 0.03 -0.04 2.02 2.39 1avcA1 GLN 400 HG2 0.13 0.02 0.01 -0.04 2.40 2.52 1avcA1 GLN 400 HG3 0.26 -0.01 0.02 -0.04 2.39 2.62 1avcA1 GLN 400 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1avcA1 GLN 400 HE22 0.05 0.04 0.02 -0.04 7.69 7.75 1avcA1 ILE 401 H 0.18 0.55 0.02 -0.55 8.25 8.44 1avcA1 ILE 401 HA 0.11 -0.07 0.41 -0.75 4.18 3.88 1avcA1 ILE 401 HB 0.08 0.21 0.13 -0.04 1.89 2.27 1avcA1 ILE 401 HG12 0.24 -0.13 0.06 -0.04 1.49 1.62 1avcA1 ILE 401 HG13 0.38 0.22 0.08 -0.04 1.21 1.85 1avcA1 ILE 401 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 1avcA1 ILE 401 HD13 0.17 0.00 -0.11 -0.04 0.88 0.90 1avcA1 ARG 402 H 0.05 0.42 -0.48 -0.55 8.46 7.90 1avcA1 ARG 402 HA 0.03 -0.04 0.48 -0.75 4.34 4.06 1avcA1 ARG 402 HB2 0.02 0.17 0.17 -0.04 1.90 2.22 1avcA1 ARG 402 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 1avcA1 ARG 402 HG2 -0.05 -0.21 0.05 -0.04 1.67 1.41 1avcA1 ARG 402 HG3 -0.04 0.05 -0.02 -0.04 1.67 1.62 1avcA1 ARG 402 HD2 -0.04 0.12 -0.01 -0.04 3.22 3.25 1avcA1 ARG 402 HD3 -0.02 0.05 0.03 -0.04 3.22 3.24 1avcA1 GLN 403 H 0.05 0.48 -0.05 -0.55 8.47 8.40 1avcA1 GLN 403 HA 0.04 0.00 0.41 -0.75 4.36 4.06 1avcA1 GLN 403 HB2 0.03 0.11 0.31 -0.04 2.15 2.56 1avcA1 GLN 403 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 1avcA1 GLN 403 HG2 0.02 -0.04 0.07 -0.04 2.40 2.41 1avcA1 GLN 403 HG3 0.03 0.08 0.12 -0.04 2.39 2.57 1avcA1 GLN 403 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 1avcA1 GLN 403 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 1avcA1 THR 404 H 0.01 0.76 -0.03 -0.55 8.28 8.47 1avcA1 THR 404 HA -0.20 0.03 0.29 -0.75 4.39 3.76 1avcA1 THR 404 HB -0.04 0.02 0.05 -0.04 4.32 4.31 1avcA1 THR 404 HG23 -0.50 -0.03 -0.34 -0.04 1.22 0.31 1avcA1 PHE 405 H 0.19 0.59 -0.12 -0.55 8.34 8.45 1avcA1 PHE 405 HA 0.27 -0.04 0.33 -0.75 4.62 4.43 1avcA1 PHE 405 HB2 0.05 0.17 0.24 -0.04 3.15 3.56 1avcA1 PHE 405 HB3 0.05 0.02 0.21 -0.04 3.06 3.29 1avcA1 PHE 405 HD2 0.03 0.10 -0.07 -0.04 7.28 7.30 1avcA1 PHE 405 HE2 -0.16 -0.02 -0.21 -0.04 7.38 6.95 1avcA1 PHE 405 HZ -0.27 0.04 -0.10 -0.04 7.32 6.94 1avcA1 LYS 406 H 0.23 0.57 -0.24 -0.55 8.42 8.42 1avcA1 LYS 406 HA 0.22 0.08 0.55 -0.75 4.32 4.42 1avcA1 LYS 406 HB2 0.14 -0.02 0.15 -0.04 1.87 2.11 1avcA1 LYS 406 HB3 0.09 0.12 0.20 -0.04 1.79 2.16 1avcA1 LYS 406 HG2 0.06 0.01 -0.13 -0.04 1.46 1.36 1avcA1 LYS 406 HG3 0.10 -0.09 -0.11 -0.04 1.46 1.31 1avcA1 LYS 406 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 1avcA1 LYS 406 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 1avcA1 LYS 406 HE2 0.05 0.04 -0.14 -0.04 2.99 2.90 1avcA1 LYS 406 HE3 0.08 -0.05 -0.40 -0.04 2.99 2.58 1avcA1 SER 407 H 0.05 0.75 0.10 -0.55 8.46 8.81 1avcA1 SER 407 HA 0.05 0.01 0.43 -0.75 4.49 4.23 1avcA1 SER 407 HB2 0.05 -0.06 0.18 -0.04 3.95 4.07 1avcA1 SER 407 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 1avcA1 HIS 408 H 0.08 0.07 -1.07 -0.55 8.41 6.95 1avcA1 HIS 408 HA -0.22 0.14 0.93 -0.75 4.63 4.72 1avcA1 HIS 408 HB2 -0.14 0.16 -0.02 -0.04 3.26 3.22 1avcA1 HIS 408 HB3 -0.81 -0.06 -0.09 -0.04 3.20 2.20 1avcA1 HIS 408 HD2 -0.15 -0.01 -0.06 -0.04 6.97 6.70 1avcA1 HIS 408 HE1 -0.07 -0.04 -0.03 -0.04 7.75 7.57 1avcA1 PHE 409 H 0.08 0.50 0.31 -0.55 8.34 8.68 1avcA1 PHE 409 HA -0.10 0.20 0.94 -0.75 4.62 4.91 1avcA1 PHE 409 HB2 -0.42 0.01 0.10 -0.04 3.15 2.80 1avcA1 PHE 409 HB3 -0.18 -0.02 0.11 -0.04 3.06 2.93 1avcA1 PHE 409 HD2 -0.46 0.14 0.07 -0.04 7.28 6.99 1avcA1 PHE 409 HE2 -0.17 -0.05 -0.11 -0.04 7.38 7.01 1avcA1 PHE 409 HZ -0.08 -0.05 -0.08 -0.04 7.32 7.07 1avcA1 GLY 410 H 0.07 0.55 0.29 -0.55 8.43 8.80 1avcA1 GLY 410 HA2 0.06 0.05 0.37 -0.51 4.01 3.98 1avcA1 GLY 410 HA3 0.05 0.03 0.45 -0.51 4.01 4.04 1avcA1 ARG 411 H 0.16 0.13 -0.13 -0.55 8.46 8.07 1avcA1 ARG 411 HA 0.12 0.18 0.87 -0.75 4.34 4.75 1avcA1 ARG 411 HB2 0.31 -0.04 -0.15 -0.04 1.90 1.98 1avcA1 ARG 411 HB3 0.18 -0.02 -0.05 -0.04 1.80 1.86 1avcA1 ARG 411 HG2 0.09 0.06 -0.20 -0.04 1.67 1.58 1avcA1 ARG 411 HG3 0.12 0.21 -0.37 -0.04 1.67 1.59 1avcA1 ARG 411 HD2 0.06 0.02 -0.05 -0.04 3.22 3.21 1avcA1 ARG 411 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1avcA1 ASP 412 H 0.10 0.19 0.09 -0.55 8.40 8.23 1avcA1 ASP 412 HA 0.10 0.13 0.63 -0.75 4.63 4.74 1avcA1 ASP 412 HB2 0.04 0.12 0.08 -0.04 2.71 2.91 1avcA1 ASP 412 HB3 0.02 -0.02 0.17 -0.04 2.70 2.82 1avcA1 LEU 413 H -0.05 0.25 0.17 -0.55 8.37 8.20 1avcA1 LEU 413 HA -0.77 0.12 0.30 -0.75 4.35 3.25 1avcA1 LEU 413 HB2 -0.76 0.09 0.11 -0.04 1.64 1.04 1avcA1 LEU 413 HB3 -0.26 -0.03 0.10 -0.04 1.64 1.41 1avcA1 LEU 413 HG -0.31 -0.01 -0.25 -0.04 1.64 1.03 1avcA1 LEU 413 HD13 -0.97 -0.00 -0.04 -0.04 0.93 -0.13 1avcA1 LEU 413 HD23 -0.22 0.02 -0.13 -0.04 0.89 0.52 1avcA1 MET 414 H -0.11 0.11 -0.13 -0.55 8.47 7.79 1avcA1 MET 414 HA -0.10 0.10 0.35 -0.75 4.52 4.12 1avcA1 MET 414 HB2 -0.05 -0.05 0.04 -0.04 2.15 2.04 1avcA1 MET 414 HB3 -0.05 0.08 -0.05 -0.04 2.03 1.97 1avcA1 MET 414 HG2 -0.07 -0.08 0.03 -0.04 2.63 2.47 1avcA1 MET 414 HG3 -0.06 0.07 -0.02 -0.04 2.56 2.51 1avcA1 MET 414 HE3 -0.03 0.04 -0.04 -0.04 2.10 2.02 1avcA1 ALA 415 H -0.05 0.08 -0.24 -0.55 8.40 7.65 1avcA1 ALA 415 HA -0.03 0.06 0.35 -0.75 4.34 3.98 1avcA1 ALA 415 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1avcA1 ASP 416 H -0.08 0.34 -0.34 -0.55 8.40 7.77 1avcA1 ASP 416 HA -0.03 0.06 0.43 -0.75 4.63 4.34 1avcA1 ASP 416 HB2 -0.18 0.08 0.09 -0.04 2.71 2.66 1avcA1 ASP 416 HB3 -0.06 0.02 -0.07 -0.04 2.70 2.55 1avcA1 LEU 417 H -0.12 0.60 -0.06 -0.55 8.37 8.24 1avcA1 LEU 417 HA -0.08 0.03 0.38 -0.75 4.35 3.93 1avcA1 LEU 417 HB2 -0.12 0.11 0.15 -0.04 1.64 1.73 1avcA1 LEU 417 HB3 -0.07 -0.02 -0.09 -0.04 1.64 1.42 1avcA1 LEU 417 HG -0.08 -0.06 -0.11 -0.04 1.64 1.36 1avcA1 LEU 417 HD13 -0.13 0.01 -0.09 -0.04 0.93 0.67 1avcA1 LEU 417 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.54 1avcA1 LYS 418 H -0.05 0.85 -0.00 -0.55 8.42 8.66 1avcA1 LYS 418 HA -0.02 -0.03 0.34 -0.75 4.32 3.85 1avcA1 LYS 418 HB2 -0.02 0.01 0.05 -0.04 1.87 1.86 1avcA1 LYS 418 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 1avcA1 LYS 418 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.32 1avcA1 LYS 418 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1avcA1 LYS 418 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.59 1avcA1 LYS 418 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 1avcA1 LYS 418 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 1avcA1 LYS 418 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1avcA1 SER 419 H -0.03 0.37 -0.30 -0.55 8.46 7.96 1avcA1 SER 419 HA -0.01 0.04 0.52 -0.75 4.49 4.28 1avcA1 SER 419 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.89 1avcA1 SER 419 HB3 -0.01 0.22 0.19 -0.04 3.93 4.29 1avcA1 GLU 420 H -0.03 0.46 -0.10 -0.55 8.60 8.39 1avcA1 GLU 420 HA -0.01 0.09 0.62 -0.75 4.29 4.23 1avcA1 GLU 420 HB2 -0.04 0.11 0.13 -0.04 2.09 2.26 1avcA1 GLU 420 HB3 -0.03 -0.11 0.05 -0.04 1.99 1.86 1avcA1 GLU 420 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.17 1avcA1 GLU 420 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1avcA1 LEU 421 H -0.02 0.45 -0.26 -0.55 8.37 7.99 1avcA1 LEU 421 HA -0.01 0.08 0.88 -0.75 4.35 4.54 1avcA1 LEU 421 HB2 -0.02 0.24 0.04 -0.04 1.64 1.85 1avcA1 LEU 421 HB3 -0.01 -0.23 -0.01 -0.04 1.64 1.34 1avcA1 LEU 421 HG -0.04 0.08 -0.11 -0.04 1.64 1.53 1avcA1 LEU 421 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.68 1avcA1 LEU 421 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1avcA1 SER 422 H -0.00 0.13 0.20 -0.55 8.46 8.24 1avcA1 SER 422 HA -0.01 0.22 0.65 -0.75 4.49 4.59 1avcA1 SER 422 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 1avcA1 SER 422 HB3 -0.01 0.26 -0.21 -0.04 3.93 3.94 1avcA1 GLY 423 H -0.02 0.23 0.14 -0.55 8.43 8.23 1avcA1 GLY 423 HA2 -0.05 0.13 0.35 -0.51 4.01 3.92 1avcA1 GLY 423 HA3 -0.05 0.07 0.54 -0.51 4.01 4.06 1avcA1 ASP 424 H -0.19 0.19 0.19 -0.55 8.40 8.05 1avcA1 ASP 424 HA -0.18 0.11 0.36 -0.75 4.63 4.18 1avcA1 ASP 424 HB2 -1.04 -0.03 0.10 -0.04 2.71 1.69 1avcA1 ASP 424 HB3 -1.33 0.07 0.05 -0.04 2.70 1.45 1avcA1 LEU 425 H -0.01 0.11 -0.15 -0.55 8.37 7.78 1avcA1 LEU 425 HA 0.25 0.06 0.36 -0.75 4.35 4.27 1avcA1 LEU 425 HB2 0.11 -0.07 0.11 -0.04 1.64 1.75 1avcA1 LEU 425 HB3 0.05 0.13 0.01 -0.04 1.64 1.79 1avcA1 LEU 425 HG 0.16 -0.12 -0.25 -0.04 1.64 1.39 1avcA1 LEU 425 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.85 1avcA1 LEU 425 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1avcA1 ALA 426 H 0.01 0.29 -0.49 -0.55 8.40 7.66 1avcA1 ALA 426 HA -0.00 0.04 0.23 -0.75 4.34 3.86 1avcA1 ALA 426 HB3 -0.00 0.05 -0.31 -0.04 1.41 1.10 1avcA1 ARG 427 H 0.02 0.33 -0.43 -0.55 8.46 7.82 1avcA1 ARG 427 HA 0.04 0.07 0.35 -0.75 4.34 4.05 1avcA1 ARG 427 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.86 1avcA1 ARG 427 HB3 0.01 -0.00 0.08 -0.04 1.80 1.85 1avcA1 ARG 427 HG2 0.10 0.04 -0.21 -0.04 1.67 1.56 1avcA1 ARG 427 HG3 0.11 -0.00 -0.25 -0.04 1.67 1.48 1avcA1 ARG 427 HD2 0.09 -0.00 -0.07 -0.04 3.22 3.19 1avcA1 ARG 427 HD3 0.05 0.02 -0.07 -0.04 3.22 3.18 1avcA1 LEU 428 H 0.10 0.50 -0.14 -0.55 8.37 8.29 1avcA1 LEU 428 HA 0.05 0.06 0.42 -0.75 4.35 4.13 1avcA1 LEU 428 HB2 0.29 0.06 0.11 -0.04 1.64 2.06 1avcA1 LEU 428 HB3 0.09 -0.01 0.14 -0.04 1.64 1.81 1avcA1 LEU 428 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 1avcA1 LEU 428 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1avcA1 LEU 428 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 1avcA1 ILE 429 H 0.02 0.74 0.04 -0.55 8.25 8.50 1avcA1 ILE 429 HA -0.05 0.04 0.33 -0.75 4.18 3.74 1avcA1 ILE 429 HB -0.02 0.04 0.03 -0.04 1.89 1.90 1avcA1 ILE 429 HG12 0.00 0.06 0.02 -0.04 1.49 1.53 1avcA1 ILE 429 HG13 -0.03 -0.03 -0.10 -0.04 1.21 1.01 1avcA1 ILE 429 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 1avcA1 ILE 429 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.72 1avcA1 LEU 430 H -0.01 0.57 -0.22 -0.55 8.37 8.16 1avcA1 LEU 430 HA -0.04 -0.02 0.33 -0.75 4.35 3.85 1avcA1 LEU 430 HB2 0.01 0.26 0.08 -0.04 1.64 1.95 1avcA1 LEU 430 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.48 1avcA1 LEU 430 HG -0.02 0.02 -0.08 -0.04 1.64 1.51 1avcA1 LEU 430 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1avcA1 LEU 430 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1avcA1 GLY 431 H -0.04 0.28 -0.71 -0.55 8.43 7.41 1avcA1 GLY 431 HA2 -0.09 -0.01 0.44 -0.51 4.01 3.84 1avcA1 GLY 431 HA3 -0.22 0.09 0.29 -0.51 4.01 3.65 1avcA1 LEU 432 H -0.14 0.44 -0.13 -0.55 8.37 7.99 1avcA1 LEU 432 HA -0.21 0.03 0.43 -0.75 4.35 3.85 1avcA1 LEU 432 HB2 -0.10 0.09 0.08 -0.04 1.64 1.67 1avcA1 LEU 432 HB3 -0.11 0.01 -0.05 -0.04 1.64 1.45 1avcA1 LEU 432 HG -0.14 0.07 -0.01 -0.04 1.64 1.52 1avcA1 LEU 432 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1avcA1 LEU 432 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.70 1avcA1 MET 433 H -0.09 0.30 -0.37 -0.55 8.47 7.77 1avcA1 MET 433 HA -0.06 0.03 0.39 -0.75 4.52 4.12 1avcA1 MET 433 HB2 -0.06 0.10 -0.01 -0.04 2.15 2.14 1avcA1 MET 433 HB3 -0.06 -0.13 -0.00 -0.04 2.03 1.80 1avcA1 MET 433 HG2 -0.07 0.32 -0.03 -0.04 2.63 2.82 1avcA1 MET 433 HG3 -0.08 -0.10 -0.12 -0.04 2.56 2.23 1avcA1 MET 433 HE3 -0.06 -0.03 -0.08 -0.04 2.10 1.90 1avcA1 MET 434 H -0.08 0.29 -0.57 -0.55 8.47 7.56 1avcA1 MET 434 HA 0.00 0.06 0.61 -0.75 4.52 4.43 1avcA1 MET 434 HB2 0.04 0.17 0.08 -0.04 2.15 2.41 1avcA1 MET 434 HB3 0.14 -0.10 -0.10 -0.04 2.03 1.94 1avcA1 MET 434 HG2 0.03 -0.07 -0.05 -0.04 2.63 2.49 1avcA1 MET 434 HG3 0.02 0.25 -0.00 -0.04 2.56 2.79 1avcA1 MET 434 HE3 0.14 0.00 -0.20 -0.04 2.10 2.00 1avcA1 PRO 435 HA 0.04 0.17 0.47 -0.51 4.44 4.62 1avcA1 PRO 435 HB2 0.23 -0.15 0.02 -0.04 2.28 2.34 1avcA1 PRO 435 HB3 0.09 0.05 0.11 -0.04 2.02 2.22 1avcA1 PRO 435 HG2 0.15 0.02 0.09 -0.04 2.03 2.25 1avcA1 PRO 435 HG3 0.05 0.10 0.10 -0.04 2.03 2.24 1avcA1 PRO 435 HD2 0.10 0.00 0.18 -0.04 3.68 3.92 1avcA1 PRO 435 HD3 0.00 0.23 0.27 -0.04 3.65 4.11 1avcA1 PRO 436 HA 0.10 0.13 0.40 -0.51 4.44 4.56 1avcA1 PRO 436 HB2 0.03 -0.10 0.15 -0.04 2.28 2.32 1avcA1 PRO 436 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1avcA1 PRO 436 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 1avcA1 PRO 436 HG3 0.01 0.11 0.13 -0.04 2.03 2.24 1avcA1 PRO 436 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 1avcA1 PRO 436 HD3 0.01 0.26 0.23 -0.04 3.65 4.11 1avcA1 ALA 437 H 0.01 0.13 -0.09 -0.55 8.40 7.91 1avcA1 ALA 437 HA -0.01 0.06 0.32 -0.75 4.34 3.96 1avcA1 ALA 437 HB3 -0.13 0.04 -0.08 -0.04 1.41 1.20 1avcA1 HIS 438 H 0.09 0.32 -0.37 -0.55 8.41 7.91 1avcA1 HIS 438 HA 0.06 0.10 0.62 -0.75 4.63 4.65 1avcA1 HIS 438 HB2 0.05 0.14 0.10 -0.04 3.26 3.50 1avcA1 HIS 438 HB3 0.03 0.00 0.00 -0.04 3.20 3.19 1avcA1 HIS 438 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 1avcA1 HIS 438 HE1 -0.04 0.02 0.05 -0.04 7.75 7.74 1avcA1 TYR 439 H 0.25 0.57 -0.09 -0.55 8.29 8.47 1avcA1 TYR 439 HA 0.07 0.04 0.39 -0.75 4.56 4.32 1avcA1 TYR 439 HB2 0.04 0.15 -0.04 -0.04 3.06 3.17 1avcA1 TYR 439 HB3 0.04 0.06 0.07 -0.04 2.98 3.11 1avcA1 TYR 439 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.13 1avcA1 TYR 439 HE2 0.02 0.01 0.03 -0.04 6.85 6.87 1avcA1 ASP 440 H 0.10 0.49 -0.15 -0.55 8.40 8.28 1avcA1 ASP 440 HA -0.13 0.02 0.37 -0.75 4.63 4.13 1avcA1 ASP 440 HB2 0.04 0.10 0.06 -0.04 2.71 2.86 1avcA1 ASP 440 HB3 0.02 -0.03 -0.06 -0.04 2.70 2.59 1avcA1 ALA 441 H 0.09 0.34 -0.30 -0.55 8.40 7.98 1avcA1 ALA 441 HA 0.28 -0.01 0.32 -0.75 4.34 4.18 1avcA1 ALA 441 HB3 0.23 0.06 0.03 -0.04 1.41 1.69 1avcA1 LYS 442 H 0.12 0.55 -0.31 -0.55 8.42 8.22 1avcA1 LYS 442 HA 0.14 0.02 0.38 -0.75 4.32 4.12 1avcA1 LYS 442 HB2 0.16 0.07 0.09 -0.04 1.87 2.14 1avcA1 LYS 442 HB3 0.05 0.13 0.13 -0.04 1.79 2.05 1avcA1 LYS 442 HG2 0.05 -0.06 -0.14 -0.04 1.46 1.26 1avcA1 LYS 442 HG3 0.13 -0.02 -0.01 -0.04 1.46 1.52 1avcA1 LYS 442 HD2 0.11 -0.01 -0.07 -0.04 1.69 1.68 1avcA1 LYS 442 HD3 0.17 0.04 -0.05 -0.04 1.68 1.80 1avcA1 LYS 442 HE2 0.06 -0.03 -0.10 -0.04 2.99 2.87 1avcA1 LYS 442 HE3 0.07 -0.01 -0.08 -0.04 2.99 2.92 1avcA1 GLN 443 H -0.14 0.61 -0.13 -0.55 8.47 8.26 1avcA1 GLN 443 HA -0.10 -0.03 0.35 -0.75 4.36 3.83 1avcA1 GLN 443 HB2 -0.16 0.15 0.21 -0.04 2.15 2.31 1avcA1 GLN 443 HB3 -0.12 -0.10 -0.04 -0.04 2.02 1.72 1avcA1 GLN 443 HG2 -0.88 0.35 0.01 -0.04 2.40 1.84 1avcA1 GLN 443 HG3 -0.49 -0.07 -0.03 -0.04 2.39 1.75 1avcA1 GLN 443 HE21 -0.02 -0.04 -0.08 -0.04 6.97 6.80 1avcA1 GLN 443 HE22 -0.36 0.13 -0.03 -0.04 7.69 7.39 1avcA1 LEU 444 H -0.00 0.77 -0.07 -0.55 8.37 8.52 1avcA1 LEU 444 HA -0.01 -0.07 0.28 -0.75 4.35 3.80 1avcA1 LEU 444 HB2 0.14 0.13 0.06 -0.04 1.64 1.93 1avcA1 LEU 444 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1avcA1 LEU 444 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1avcA1 LEU 444 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.72 1avcA1 LEU 444 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1avcA1 LYS 445 H -0.01 0.53 -0.33 -0.55 8.42 8.05 1avcA1 LYS 445 HA -0.03 0.01 0.33 -0.75 4.32 3.87 1avcA1 LYS 445 HB2 -0.87 0.06 0.07 -0.04 1.87 1.09 1avcA1 LYS 445 HB3 -0.43 0.12 0.13 -0.04 1.79 1.58 1avcA1 LYS 445 HG2 -0.32 -0.05 -0.05 -0.04 1.46 1.00 1avcA1 LYS 445 HG3 -1.22 -0.00 -0.06 -0.04 1.46 0.14 1avcA1 LYS 445 HD2 -0.37 -0.00 -0.08 -0.04 1.69 1.20 1avcA1 LYS 445 HD3 -0.19 -0.00 -0.31 -0.04 1.68 1.14 1avcA1 LYS 445 HE2 -0.15 0.02 -0.08 -0.04 2.99 2.74 1avcA1 LYS 445 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1avcA1 LYS 446 H -0.07 0.57 -0.14 -0.55 8.42 8.23 1avcA1 LYS 446 HA -0.05 0.02 0.44 -0.75 4.32 3.98 1avcA1 LYS 446 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 1avcA1 LYS 446 HB3 -0.02 -0.08 0.01 -0.04 1.79 1.66 1avcA1 LYS 446 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.35 1avcA1 LYS 446 HG3 -0.02 0.11 -0.06 -0.04 1.46 1.45 1avcA1 LYS 446 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 1avcA1 LYS 446 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1avcA1 LYS 446 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.91 1avcA1 LYS 446 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1avcA1 ALA 447 H -0.02 0.54 -0.14 -0.55 8.40 8.23 1avcA1 ALA 447 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 1avcA1 ALA 447 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 1avcA1 MET 448 H -0.02 0.32 -0.54 -0.55 8.47 7.68 1avcA1 MET 448 HA -0.00 0.09 0.78 -0.75 4.52 4.64 1avcA1 MET 448 HB2 -0.01 0.09 -0.01 -0.04 2.15 2.18 1avcA1 MET 448 HB3 -0.01 -0.03 0.05 -0.04 2.03 2.00 1avcA1 MET 448 HG2 -0.03 -0.08 -0.14 -0.04 2.63 2.34 1avcA1 MET 448 HG3 -0.03 0.05 -0.14 -0.04 2.56 2.41 1avcA1 MET 448 HE3 -0.08 0.00 -0.21 -0.04 2.10 1.78 1avcA1 GLU 449 H -0.02 0.27 -0.24 -0.55 8.60 8.06 1avcA1 GLU 449 HA -0.01 0.07 0.78 -0.75 4.29 4.37 1avcA1 GLU 449 HB2 -0.02 -0.12 0.07 -0.04 2.09 1.98 1avcA1 GLU 449 HB3 -0.05 0.16 0.09 -0.04 1.99 2.15 1avcA1 GLU 449 HG2 -0.02 0.39 0.24 -0.04 2.34 2.90 1avcA1 GLU 449 HG3 -0.01 -0.08 -0.23 -0.04 2.34 1.97 1avcA1 GLY 450 H -0.00 0.05 0.15 -0.55 8.43 8.08 1avcA1 GLY 450 HA2 0.00 -0.07 0.32 -0.51 4.01 3.75 1avcA1 GLY 450 HA3 -0.00 0.10 0.58 -0.51 4.01 4.18 1avcA1 ALA 451 H 0.00 0.04 0.15 -0.55 8.40 8.05 1avcA1 ALA 451 HA 0.01 0.10 0.69 -0.75 4.34 4.39 1avcA1 ALA 451 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1avcA1 GLY 452 H 0.01 0.08 0.15 -0.55 8.43 8.12 1avcA1 GLY 452 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1avcA1 GLY 452 HA3 0.01 0.06 0.51 -0.51 4.01 4.09 1avcA1 THR 453 H 0.04 0.06 0.20 -0.55 8.28 8.03 1avcA1 THR 453 HA 0.03 0.56 1.03 -0.75 4.39 5.26 1avcA1 THR 453 HB 0.11 -0.17 0.09 -0.04 4.32 4.32 1avcA1 THR 453 HG23 0.11 -0.03 -0.23 -0.04 1.22 1.03 1avcA1 ASP 454 H 0.04 0.73 0.17 -0.55 8.40 8.80 1avcA1 ASP 454 HA 0.04 0.11 0.64 -0.75 4.63 4.67 1avcA1 ASP 454 HB2 0.02 0.20 0.14 -0.04 2.71 3.03 1avcA1 ASP 454 HB3 0.03 -0.02 0.26 -0.04 2.70 2.93 1avcA1 GLU 455 H 0.08 0.58 -0.36 -0.55 8.60 8.36 1avcA1 GLU 455 HA 0.33 0.04 0.23 -0.75 4.29 4.14 1avcA1 GLU 455 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.06 1avcA1 GLU 455 HB3 -0.16 -0.03 0.02 -0.04 1.99 1.77 1avcA1 GLU 455 HG2 -0.19 -0.06 0.06 -0.04 2.34 2.11 1avcA1 GLU 455 HG3 0.18 0.02 0.01 -0.04 2.34 2.51 1avcA1 LYS 456 H 0.05 0.09 -0.42 -0.55 8.42 7.58 1avcA1 LYS 456 HA 0.07 0.06 0.35 -0.75 4.32 4.04 1avcA1 LYS 456 HB2 0.04 -0.02 0.05 -0.04 1.87 1.89 1avcA1 LYS 456 HB3 0.05 0.03 -0.06 -0.04 1.79 1.77 1avcA1 LYS 456 HG2 0.05 0.02 -0.02 -0.04 1.46 1.48 1avcA1 LYS 456 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 1avcA1 LYS 456 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1avcA1 LYS 456 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1avcA1 LYS 456 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 1avcA1 LYS 456 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1avcA1 ALA 457 H 0.06 0.34 -0.07 -0.55 8.40 8.19 1avcA1 ALA 457 HA 0.07 0.03 0.38 -0.75 4.34 4.07 1avcA1 ALA 457 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 1avcA1 LEU 458 H 0.08 0.31 -0.18 -0.55 8.37 8.03 1avcA1 LEU 458 HA 0.02 0.03 0.31 -0.75 4.35 3.95 1avcA1 LEU 458 HB2 0.10 0.03 -0.01 -0.04 1.64 1.73 1avcA1 LEU 458 HB3 -0.05 0.01 -0.08 -0.04 1.64 1.48 1avcA1 LEU 458 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 1avcA1 LEU 458 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.69 1avcA1 LEU 458 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.77 1avcA1 ILE 459 H 0.15 0.49 -0.22 -0.55 8.25 8.12 1avcA1 ILE 459 HA 0.09 0.01 0.27 -0.75 4.18 3.80 1avcA1 ILE 459 HB 0.14 0.05 0.09 -0.04 1.89 2.13 1avcA1 ILE 459 HG12 0.26 -0.06 -0.07 -0.04 1.49 1.58 1avcA1 ILE 459 HG13 0.31 0.14 0.04 -0.04 1.21 1.67 1avcA1 ILE 459 HG23 0.11 0.01 -0.25 -0.04 0.93 0.76 1avcA1 ILE 459 HD13 0.04 -0.05 -0.20 -0.04 0.88 0.63 1avcA1 GLU 460 H 0.15 0.48 -0.08 -0.55 8.60 8.60 1avcA1 GLU 460 HA 0.30 0.02 0.23 -0.75 4.29 4.09 1avcA1 GLU 460 HB2 0.20 -0.01 0.08 -0.04 2.09 2.33 1avcA1 GLU 460 HB3 0.16 0.09 0.12 -0.04 1.99 2.32 1avcA1 GLU 460 HG2 0.34 0.01 -0.37 -0.04 2.34 2.28 1avcA1 GLU 460 HG3 0.45 -0.01 -0.07 -0.04 2.34 2.67 1avcA1 ILE 461 H 0.10 0.44 -0.38 -0.55 8.25 7.86 1avcA1 ILE 461 HA 0.14 0.03 0.48 -0.75 4.18 4.07 1avcA1 ILE 461 HB 0.04 0.08 0.13 -0.04 1.89 2.10 1avcA1 ILE 461 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.42 1avcA1 ILE 461 HG13 0.09 0.02 -0.04 -0.04 1.21 1.23 1avcA1 ILE 461 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1avcA1 ILE 461 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1avcA1 LEU 462 H 0.03 0.63 0.14 -0.55 8.37 8.62 1avcA1 LEU 462 HA 0.01 -0.02 0.35 -0.75 4.35 3.93 1avcA1 LEU 462 HB2 -0.01 0.08 0.03 -0.04 1.64 1.69 1avcA1 LEU 462 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 1avcA1 LEU 462 HG -0.03 0.04 0.08 -0.04 1.64 1.69 1avcA1 LEU 462 HD13 -0.10 -0.00 -0.08 -0.04 0.93 0.71 1avcA1 LEU 462 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 1avcA1 ALA 463 H 0.03 0.65 -0.47 -0.55 8.40 8.06 1avcA1 ALA 463 HA 0.02 0.16 0.77 -0.75 4.34 4.54 1avcA1 ALA 463 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.22 1avcA1 THR 464 H 0.04 0.30 -0.23 -0.55 8.28 7.85 1avcA1 THR 464 HA 0.00 0.16 0.93 -0.75 4.39 4.73 1avcA1 THR 464 HB 0.15 0.45 0.26 -0.04 4.32 5.14 1avcA1 THR 464 HG23 0.43 -0.07 -0.19 -0.04 1.22 1.36 1avcA1 ARG 465 H 0.06 0.47 0.20 -0.55 8.46 8.64 1avcA1 ARG 465 HA 0.06 -0.02 0.45 -0.75 4.34 4.07 1avcA1 ARG 465 HB2 0.03 0.12 0.04 -0.04 1.90 2.05 1avcA1 ARG 465 HB3 0.02 -0.09 -0.04 -0.04 1.80 1.65 1avcA1 ARG 465 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.58 1avcA1 ARG 465 HG3 0.04 -0.11 -0.03 -0.04 1.67 1.53 1avcA1 ARG 465 HD2 0.10 0.00 -0.12 -0.04 3.22 3.17 1avcA1 ARG 465 HD3 0.12 0.18 0.08 -0.04 3.22 3.56 1avcA1 THR 466 H -0.00 -0.04 0.19 -0.55 8.28 7.88 1avcA1 THR 466 HA -0.10 0.36 0.75 -0.75 4.39 4.66 1avcA1 THR 466 HB -0.08 -0.01 0.22 -0.04 4.32 4.41 1avcA1 THR 466 HG23 -0.06 0.06 0.05 -0.04 1.22 1.24 1avcA1 ASN 467 H -0.07 0.25 0.18 -0.55 8.53 8.34 1avcA1 ASN 467 HA -0.03 0.08 0.46 -0.75 4.76 4.52 1avcA1 ASN 467 HB2 -0.04 -0.09 0.19 -0.04 2.88 2.89 1avcA1 ASN 467 HB3 -0.03 0.16 0.09 -0.04 2.79 2.96 1avcA1 ASN 467 HD21 -0.05 0.28 0.03 -0.04 7.03 7.25 1avcA1 ASN 467 HD22 -0.05 -0.08 0.04 -0.04 7.74 7.60 1avcA1 ALA 468 H -0.03 0.10 -0.05 -0.55 8.40 7.88 1avcA1 ALA 468 HA -0.02 0.13 0.47 -0.75 4.34 4.17 1avcA1 ALA 468 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1avcA1 GLU 469 H -0.02 0.03 -0.24 -0.55 8.60 7.83 1avcA1 GLU 469 HA -0.00 0.04 0.45 -0.75 4.29 4.02 1avcA1 GLU 469 HB2 0.00 -0.10 0.21 -0.04 2.09 2.16 1avcA1 GLU 469 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1avcA1 GLU 469 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1avcA1 GLU 469 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 1avcA1 ILE 470 H -0.01 0.85 -0.09 -0.55 8.25 8.45 1avcA1 ILE 470 HA -0.01 -0.00 0.38 -0.75 4.18 3.79 1avcA1 ILE 470 HB -0.02 0.07 0.12 -0.04 1.89 2.02 1avcA1 ILE 470 HG12 -0.01 0.06 -0.20 -0.04 1.49 1.31 1avcA1 ILE 470 HG13 -0.01 0.15 -0.06 -0.04 1.21 1.25 1avcA1 ILE 470 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.59 1avcA1 ILE 470 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1avcA1 GLN 471 H -0.01 0.52 -0.22 -0.55 8.47 8.21 1avcA1 GLN 471 HA -0.01 0.06 0.42 -0.75 4.36 4.07 1avcA1 GLN 471 HB2 -0.01 0.08 0.27 -0.04 2.15 2.45 1avcA1 GLN 471 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.89 1avcA1 GLN 471 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.32 1avcA1 GLN 471 HG3 -0.01 0.06 0.05 -0.04 2.39 2.45 1avcA1 GLN 471 HE21 -0.02 -0.15 0.01 -0.04 6.97 6.77 1avcA1 GLN 471 HE22 -0.02 0.29 0.17 -0.04 7.69 8.09 1avcA1 ALA 472 H -0.01 0.58 -0.06 -0.55 8.40 8.37 1avcA1 ALA 472 HA -0.03 0.00 0.41 -0.75 4.34 3.97 1avcA1 ALA 472 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 1avcA1 ILE 473 H -0.01 0.51 -0.30 -0.55 8.25 7.90 1avcA1 ILE 473 HA -0.01 0.10 0.49 -0.75 4.18 4.01 1avcA1 ILE 473 HB 0.00 0.13 0.21 -0.04 1.89 2.19 1avcA1 ILE 473 HG12 0.02 -0.04 0.06 -0.04 1.49 1.48 1avcA1 ILE 473 HG13 0.01 0.12 0.09 -0.04 1.21 1.39 1avcA1 ILE 473 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.71 1avcA1 ILE 473 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 1avcA1 ASN 474 H -0.00 0.84 0.05 -0.55 8.53 8.88 1avcA1 ASN 474 HA 0.01 -0.08 0.42 -0.75 4.76 4.36 1avcA1 ASN 474 HB2 -0.00 0.15 0.22 -0.04 2.88 3.21 1avcA1 ASN 474 HB3 0.00 -0.11 0.06 -0.04 2.79 2.70 1avcA1 ASN 474 HD21 -0.03 0.20 -0.16 -0.04 7.03 7.00 1avcA1 ASN 474 HD22 -0.02 0.01 -0.27 -0.04 7.74 7.42 1avcA1 LYS 475 H 0.01 0.46 -0.44 -0.55 8.42 7.89 1avcA1 LYS 475 HA 0.03 0.02 0.53 -0.75 4.32 4.15 1avcA1 LYS 475 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 1avcA1 LYS 475 HB3 -0.02 0.13 0.18 -0.04 1.79 2.04 1avcA1 LYS 475 HG2 -0.00 -0.00 -0.24 -0.04 1.46 1.17 1avcA1 LYS 475 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 1avcA1 LYS 475 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1avcA1 LYS 475 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 1avcA1 LYS 475 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1avcA1 LYS 475 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.92 1avcA1 ALA 476 H -0.05 0.66 0.10 -0.55 8.40 8.57 1avcA1 ALA 476 HA -0.03 -0.06 0.36 -0.75 4.34 3.86 1avcA1 ALA 476 HB3 -0.37 0.00 0.03 -0.04 1.41 1.03 1avcA1 TYR 477 H 0.17 0.48 -0.53 -0.55 8.29 7.85 1avcA1 TYR 477 HA 0.20 -0.02 0.45 -0.75 4.56 4.44 1avcA1 TYR 477 HB2 0.06 0.08 0.06 -0.04 3.06 3.21 1avcA1 TYR 477 HB3 0.06 0.02 0.13 -0.04 2.98 3.14 1avcA1 TYR 477 HD2 0.09 0.18 -0.12 -0.04 7.15 7.25 1avcA1 TYR 477 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 1avcA1 LYS 478 H 0.18 0.34 0.04 -0.55 8.42 8.43 1avcA1 LYS 478 HA 0.15 0.05 0.35 -0.75 4.32 4.12 1avcA1 LYS 478 HB2 0.08 0.13 0.23 -0.04 1.87 2.27 1avcA1 LYS 478 HB3 0.07 -0.04 -0.08 -0.04 1.79 1.70 1avcA1 LYS 478 HG2 0.10 -0.03 0.04 -0.04 1.46 1.53 1avcA1 LYS 478 HG3 0.06 -0.04 0.01 -0.04 1.46 1.45 1avcA1 LYS 478 HD2 0.12 -0.03 -0.06 -0.04 1.69 1.68 1avcA1 LYS 478 HD3 0.09 -0.17 -0.31 -0.04 1.68 1.25 1avcA1 LYS 478 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.92 1avcA1 LYS 478 HE3 0.07 0.04 -0.05 -0.04 2.99 3.01 1avcA1 GLU 479 H 0.02 0.34 -0.49 -0.55 8.60 7.92 1avcA1 GLU 479 HA 0.01 -0.01 0.31 -0.75 4.29 3.84 1avcA1 GLU 479 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 1avcA1 GLU 479 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1avcA1 GLU 479 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.26 1avcA1 GLU 479 HG3 0.04 0.07 -0.04 -0.04 2.34 2.37 1avcA1 ASP 480 H -0.21 0.34 0.06 -0.55 8.40 8.04 1avcA1 ASP 480 HA -0.42 -0.06 0.35 -0.75 4.63 3.74 1avcA1 ASP 480 HB2 -1.38 0.05 0.10 -0.04 2.71 1.45 1avcA1 ASP 480 HB3 -1.02 -0.07 0.02 -0.04 2.70 1.59 1avcA1 TYR 481 H -0.57 0.61 -0.24 -0.55 8.29 7.54 1avcA1 TYR 481 HA -0.33 0.06 0.83 -0.75 4.56 4.38 1avcA1 TYR 481 HB2 -0.49 0.01 0.06 -0.04 3.06 2.59 1avcA1 TYR 481 HB3 -0.22 -0.04 -0.04 -0.04 2.98 2.64 1avcA1 TYR 481 HD2 -0.78 0.03 -0.05 -0.04 7.15 6.31 1avcA1 TYR 481 HE2 -0.21 -0.06 -0.20 -0.04 6.85 6.34 1avcA1 HIS 482 H -0.81 0.11 -0.02 -0.55 8.41 7.15 1avcA1 HIS 482 HA 0.05 0.36 0.49 -0.75 4.63 4.77 1avcA1 HIS 482 HB2 0.03 -0.09 0.22 -0.04 3.26 3.39 1avcA1 HIS 482 HB3 0.03 -0.07 0.12 -0.04 3.20 3.23 1avcA1 HIS 482 HD2 -0.01 -0.02 0.09 -0.04 6.97 6.98 1avcA1 HIS 482 HE1 -0.02 -0.07 0.06 -0.04 7.75 7.68 1avcA1 LYS 483 H 0.16 0.41 0.44 -0.55 8.42 8.88 1avcA1 LYS 483 HA 0.11 -0.09 0.42 -0.75 4.32 4.01 1avcA1 LYS 483 HB2 0.14 0.20 -0.36 -0.04 1.87 1.81 1avcA1 LYS 483 HB3 0.24 0.02 -0.23 -0.04 1.79 1.78 1avcA1 LYS 483 HG2 0.09 -0.10 -0.03 -0.04 1.46 1.37 1avcA1 LYS 483 HG3 0.08 -0.02 0.07 -0.04 1.46 1.55 1avcA1 LYS 483 HD2 0.10 0.04 -0.13 -0.04 1.69 1.66 1avcA1 LYS 483 HD3 0.09 -0.04 -0.20 -0.04 1.68 1.49 1avcA1 LYS 483 HE2 0.04 -0.07 -0.10 -0.04 2.99 2.82 1avcA1 LYS 483 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 1avcA1 THR 484 H 0.07 0.07 0.15 -0.55 8.28 8.02 1avcA1 THR 484 HA 0.07 0.18 0.59 -0.75 4.39 4.48 1avcA1 THR 484 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1avcA1 THR 484 HG23 0.03 0.04 0.08 -0.04 1.22 1.33 1avcA1 LEU 485 H -0.08 0.24 0.24 -0.55 8.37 8.22 1avcA1 LEU 485 HA -0.80 0.14 0.34 -0.75 4.35 3.28 1avcA1 LEU 485 HB2 -0.32 0.06 0.14 -0.04 1.64 1.47 1avcA1 LEU 485 HB3 -0.17 0.04 0.15 -0.04 1.64 1.62 1avcA1 LEU 485 HG -0.23 -0.02 -0.18 -0.04 1.64 1.17 1avcA1 LEU 485 HD13 -0.52 -0.01 -0.01 -0.04 0.93 0.36 1avcA1 LEU 485 HD23 -0.11 0.03 -0.02 -0.04 0.89 0.75 1avcA1 GLU 486 H -0.09 0.05 -0.26 -0.55 8.60 7.74 1avcA1 GLU 486 HA -0.10 0.13 0.45 -0.75 4.29 4.02 1avcA1 GLU 486 HB2 -0.06 0.13 0.03 -0.04 2.09 2.15 1avcA1 GLU 486 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.93 1avcA1 GLU 486 HG2 -0.03 -0.04 -0.20 -0.04 2.34 2.02 1avcA1 GLU 486 HG3 -0.04 -0.02 -0.29 -0.04 2.34 1.94 1avcA1 ASP 487 H -0.04 0.04 -0.14 -0.55 8.40 7.71 1avcA1 ASP 487 HA -0.02 0.04 0.30 -0.75 4.63 4.20 1avcA1 ASP 487 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1avcA1 ASP 487 HB3 0.02 0.08 -0.05 -0.04 2.70 2.71 1avcA1 ALA 488 H -0.07 0.43 -0.45 -0.55 8.40 7.77 1avcA1 ALA 488 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1avcA1 ALA 488 HB3 -0.06 0.05 -0.05 -0.04 1.41 1.32 1avcA1 LEU 489 H -0.12 0.40 -0.20 -0.55 8.37 7.90 1avcA1 LEU 489 HA -0.10 -0.01 0.35 -0.75 4.35 3.84 1avcA1 LEU 489 HB2 -0.11 0.15 0.20 -0.04 1.64 1.83 1avcA1 LEU 489 HB3 -0.14 -0.11 -0.03 -0.04 1.64 1.32 1avcA1 LEU 489 HG -0.18 0.26 0.11 -0.04 1.64 1.79 1avcA1 LEU 489 HD13 -0.14 -0.05 -0.15 -0.04 0.93 0.55 1avcA1 LEU 489 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.59 1avcA1 SER 490 H -0.06 0.56 -0.18 -0.55 8.46 8.24 1avcA1 SER 490 HA -0.04 0.01 0.37 -0.75 4.49 4.07 1avcA1 SER 490 HB2 -0.02 0.02 -0.05 -0.04 3.95 3.86 1avcA1 SER 490 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.82 1avcA1 SER 491 H -0.03 0.34 -0.62 -0.55 8.46 7.60 1avcA1 SER 491 HA -0.01 0.06 0.68 -0.75 4.49 4.47 1avcA1 SER 491 HB2 -0.00 0.19 0.18 -0.04 3.95 4.27 1avcA1 SER 491 HB3 0.00 -0.07 0.04 -0.04 3.93 3.87 1avcA1 ASP 492 H -0.03 0.25 -0.00 -0.55 8.40 8.07 1avcA1 ASP 492 HA -0.00 0.20 0.99 -0.75 4.63 5.07 1avcA1 ASP 492 HB2 -0.01 0.06 0.05 -0.04 2.71 2.76 1avcA1 ASP 492 HB3 -0.02 -0.10 0.00 -0.04 2.70 2.54 1avcA1 THR 493 H -0.03 0.49 0.07 -0.55 8.28 8.26 1avcA1 THR 493 HA 0.03 0.16 0.92 -0.75 4.39 4.75 1avcA1 THR 493 HB -0.04 -0.19 0.05 -0.04 4.32 4.09 1avcA1 THR 493 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 1avcA1 SER 494 H 0.05 0.19 0.19 -0.55 8.46 8.35 1avcA1 SER 494 HA -0.02 0.16 0.48 -0.75 4.49 4.36 1avcA1 SER 494 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.95 1avcA1 SER 494 HB3 -0.00 0.28 -0.17 -0.04 3.93 4.00 1avcA1 GLY 495 H -0.04 0.22 0.15 -0.55 8.43 8.20 1avcA1 GLY 495 HA2 -0.17 0.13 0.36 -0.51 4.01 3.82 1avcA1 GLY 495 HA3 -0.06 0.06 0.54 -0.51 4.01 4.04 1avcA1 HIS 496 H -0.21 0.20 0.22 -0.55 8.41 8.08 1avcA1 HIS 496 HA 0.06 0.13 0.47 -0.75 4.63 4.54 1avcA1 HIS 496 HB2 0.08 -0.03 0.11 -0.04 3.26 3.39 1avcA1 HIS 496 HB3 0.10 0.07 0.08 -0.04 3.20 3.41 1avcA1 HIS 496 HD2 0.05 -0.01 0.11 -0.04 6.97 7.07 1avcA1 HIS 496 HE1 0.04 0.06 0.02 -0.04 7.75 7.82 1avcA1 PHE 497 H 0.25 0.13 -0.03 -0.55 8.34 8.13 1avcA1 PHE 497 HA -0.03 0.06 0.33 -0.75 4.62 4.23 1avcA1 PHE 497 HB2 0.01 -0.09 0.13 -0.04 3.15 3.16 1avcA1 PHE 497 HB3 -0.01 0.16 0.09 -0.04 3.06 3.26 1avcA1 PHE 497 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 1avcA1 PHE 497 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.29 1avcA1 PHE 497 HZ -0.01 0.07 0.01 -0.04 7.32 7.34 1avcA1 LYS 498 H 0.03 0.27 -0.62 -0.55 8.42 7.55 1avcA1 LYS 498 HA -0.25 0.09 0.35 -0.75 4.32 3.76 1avcA1 LYS 498 HB2 -0.07 -0.04 -0.35 -0.04 1.87 1.36 1avcA1 LYS 498 HB3 -0.04 0.04 -0.25 -0.04 1.79 1.51 1avcA1 LYS 498 HG2 -0.08 -0.07 -0.40 -0.04 1.46 0.87 1avcA1 LYS 498 HG3 -0.07 0.14 -0.33 -0.04 1.46 1.16 1avcA1 LYS 498 HD2 -0.03 -0.06 -0.07 -0.04 1.69 1.48 1avcA1 LYS 498 HD3 -0.03 -0.02 -0.20 -0.04 1.68 1.38 1avcA1 LYS 498 HE2 -0.03 -0.05 -0.11 -0.04 2.99 2.75 1avcA1 LYS 498 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.90 1avcA1 ARG 499 H 0.00 0.32 -0.20 -0.55 8.46 8.03 1avcA1 ARG 499 HA -0.01 0.06 0.32 -0.75 4.34 3.96 1avcA1 ARG 499 HB2 0.08 0.02 0.16 -0.04 1.90 2.12 1avcA1 ARG 499 HB3 0.06 0.01 -0.05 -0.04 1.80 1.78 1avcA1 ARG 499 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1avcA1 ARG 499 HG3 0.00 0.10 0.00 -0.04 1.67 1.73 1avcA1 ARG 499 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 1avcA1 ARG 499 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1avcA1 ILE 500 H 0.03 0.64 -0.16 -0.55 8.25 8.21 1avcA1 ILE 500 HA 0.04 0.05 0.33 -0.75 4.18 3.85 1avcA1 ILE 500 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1avcA1 ILE 500 HG12 0.15 -0.02 -0.03 -0.04 1.49 1.55 1avcA1 ILE 500 HG13 0.12 0.03 0.05 -0.04 1.21 1.37 1avcA1 ILE 500 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 1avcA1 ILE 500 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.55 1avcA1 LEU 501 H -0.17 0.47 -0.22 -0.55 8.37 7.91 1avcA1 LEU 501 HA -0.12 0.04 0.32 -0.75 4.35 3.84 1avcA1 LEU 501 HB2 -0.35 0.08 0.15 -0.04 1.64 1.48 1avcA1 LEU 501 HB3 -0.24 -0.02 -0.09 -0.04 1.64 1.24 1avcA1 LEU 501 HG -0.94 0.13 0.02 -0.04 1.64 0.81 1avcA1 LEU 501 HD13 -0.53 -0.02 -0.11 -0.04 0.93 0.23 1avcA1 LEU 501 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.58 1avcA1 ILE 502 H -0.11 0.70 -0.17 -0.55 8.25 8.12 1avcA1 ILE 502 HA -0.09 -0.03 0.27 -0.75 4.18 3.59 1avcA1 ILE 502 HB -0.05 0.14 0.06 -0.04 1.89 2.00 1avcA1 ILE 502 HG12 -0.08 -0.08 0.00 -0.04 1.49 1.30 1avcA1 ILE 502 HG13 -0.10 -0.00 -0.01 -0.04 1.21 1.05 1avcA1 ILE 502 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.61 1avcA1 ILE 502 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 1avcA1 SER 503 H -0.03 0.37 -0.54 -0.55 8.46 7.71 1avcA1 SER 503 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 1avcA1 SER 503 HB2 0.02 0.02 0.07 -0.04 3.95 4.01 1avcA1 SER 503 HB3 0.02 0.21 0.13 -0.04 3.93 4.24 1avcA1 LEU 504 H -0.02 0.43 -0.07 -0.55 8.37 8.15 1avcA1 LEU 504 HA 0.00 0.06 0.44 -0.75 4.35 4.09 1avcA1 LEU 504 HB2 -0.03 0.02 0.11 -0.04 1.64 1.69 1avcA1 LEU 504 HB3 -0.00 0.23 0.11 -0.04 1.64 1.94 1avcA1 LEU 504 HG 0.00 0.07 0.03 -0.04 1.64 1.71 1avcA1 LEU 504 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.61 1avcA1 LEU 504 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 1avcA1 ALA 505 H -0.05 0.51 -0.30 -0.55 8.40 8.02 1avcA1 ALA 505 HA -0.05 0.02 0.39 -0.75 4.34 3.94 1avcA1 ALA 505 HB3 -0.09 -0.02 0.03 -0.04 1.41 1.29 1avcA1 THR 506 H -0.02 0.35 -0.92 -0.55 8.28 7.13 1avcA1 THR 506 HA -0.03 0.10 0.78 -0.75 4.39 4.49 1avcA1 THR 506 HB -0.02 -0.10 0.09 -0.04 4.32 4.25 1avcA1 THR 506 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1avcA1 GLY 507 H -0.02 0.49 -0.02 -0.55 8.43 8.33 1avcA1 GLY 507 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 1avcA1 GLY 507 HA3 -0.02 -0.00 0.34 -0.51 4.01 3.82 1avcA1 ASN 508 H -0.01 0.15 -0.43 -0.55 8.53 7.68 1avcA1 ASN 508 HA -0.02 0.15 0.87 -0.75 4.76 5.01 1avcA1 ASN 508 HB2 -0.01 0.12 -0.07 -0.04 2.88 2.88 1avcA1 ASN 508 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1avcA1 ASN 508 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 1avcA1 ASN 508 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1avcA1 ARG 509 H -0.03 0.08 -0.15 -0.55 8.46 7.80 1avcA1 ARG 509 HA -0.01 0.22 0.91 -0.75 4.34 4.70 1avcA1 ARG 509 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.86 1avcA1 ARG 509 HB3 -0.04 -0.14 -0.01 -0.04 1.80 1.57 1avcA1 ARG 509 HG2 -0.00 0.04 -0.32 -0.04 1.67 1.35 1avcA1 ARG 509 HG3 0.02 0.06 -0.40 -0.04 1.67 1.31 1avcA1 ARG 509 HD2 -0.07 -0.16 -0.07 -0.04 3.22 2.87 1avcA1 ARG 509 HD3 0.10 0.20 -0.11 -0.04 3.22 3.37 1avcA1 GLU 510 H -0.02 0.74 0.26 -0.55 8.60 9.03 1avcA1 GLU 510 HA -0.02 -0.04 0.43 -0.75 4.29 3.91 1avcA1 GLU 510 HB2 -0.02 -0.11 0.16 -0.04 2.09 2.07 1avcA1 GLU 510 HB3 -0.02 -0.12 0.10 -0.04 1.99 1.91 1avcA1 GLU 510 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.29 1avcA1 GLU 510 HG3 -0.02 0.26 0.12 -0.04 2.34 2.66 1avcA1 GLU 511 H -0.02 -0.04 0.26 -0.55 8.60 8.25 1avcA1 GLU 511 HA -0.04 0.23 1.02 -0.75 4.29 4.75 1avcA1 GLU 511 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1avcA1 GLU 511 HB3 -0.03 -0.00 0.11 -0.04 1.99 2.02 1avcA1 GLU 511 HG2 -0.04 0.20 -0.21 -0.04 2.34 2.26 1avcA1 GLU 511 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1avcA1 GLY 512 H -0.02 -0.10 0.17 -0.55 8.43 7.93 1avcA1 GLY 512 HA2 -0.02 0.02 0.36 -0.51 4.01 3.87 1avcA1 GLY 512 HA3 -0.02 0.00 0.38 -0.51 4.01 3.86 1avcA1 GLY 513 H -0.02 0.03 0.15 -0.55 8.43 8.05 1avcA1 GLY 513 HA2 -0.01 0.15 0.48 -0.51 4.01 4.12 1avcA1 GLY 513 HA3 -0.01 0.03 0.39 -0.51 4.01 3.90 1avcA1 GLU 514 H -0.02 0.14 0.08 -0.55 8.60 8.26 1avcA1 GLU 514 HA -0.05 0.05 0.39 -0.75 4.29 3.93 1avcA1 GLU 514 HB2 -0.07 -0.04 0.06 -0.04 2.09 2.01 1avcA1 GLU 514 HB3 -0.04 0.15 -0.07 -0.04 1.99 1.99 1avcA1 GLU 514 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1avcA1 GLU 514 HG3 -0.03 -0.18 -0.29 -0.04 2.34 1.80 1avcA1 ASP 515 H -0.05 0.16 0.03 -0.55 8.40 7.99 1avcA1 ASP 515 HA -0.03 0.23 0.84 -0.75 4.63 4.92 1avcA1 ASP 515 HB2 -0.03 0.20 -0.04 -0.04 2.71 2.80 1avcA1 ASP 515 HB3 -0.04 0.00 0.17 -0.04 2.70 2.79 1avcA1 ARG 516 H -0.02 0.30 0.00 -0.55 8.46 8.19 1avcA1 ARG 516 HA -0.03 0.04 0.30 -0.75 4.34 3.91 1avcA1 ARG 516 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 1avcA1 ARG 516 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 1avcA1 ARG 516 HG2 -0.00 0.04 0.04 -0.04 1.67 1.71 1avcA1 ARG 516 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1avcA1 ARG 516 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1avcA1 ARG 516 HD3 0.01 0.04 0.00 -0.04 3.22 3.22 1avcA1 GLU 517 H -0.02 -0.02 -0.68 -0.55 8.60 7.34 1avcA1 GLU 517 HA -0.01 0.14 0.46 -0.75 4.29 4.12 1avcA1 GLU 517 HB2 -0.02 -0.10 0.11 -0.04 2.09 2.04 1avcA1 GLU 517 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1avcA1 GLU 517 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.36 1avcA1 GLU 517 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1avcA1 ARG 518 H -0.03 0.11 0.07 -0.55 8.46 8.06 1avcA1 ARG 518 HA -0.02 0.08 0.41 -0.75 4.34 4.05 1avcA1 ARG 518 HB2 -0.04 -0.02 0.18 -0.04 1.90 1.99 1avcA1 ARG 518 HB3 -0.05 0.02 -0.04 -0.04 1.80 1.69 1avcA1 ARG 518 HG2 -0.02 0.01 0.06 -0.04 1.67 1.68 1avcA1 ARG 518 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 1avcA1 ARG 518 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1avcA1 ARG 518 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 1avcA1 ALA 519 H -0.05 0.61 -0.23 -0.55 8.40 8.18 1avcA1 ALA 519 HA -0.09 0.01 0.30 -0.75 4.34 3.80 1avcA1 ALA 519 HB3 -0.07 0.01 -0.10 -0.04 1.41 1.22 1avcA1 ARG 520 H -0.02 0.44 -0.10 -0.55 8.46 8.23 1avcA1 ARG 520 HA 0.02 0.02 0.33 -0.75 4.34 3.96 1avcA1 ARG 520 HB2 -0.00 0.17 0.17 -0.04 1.90 2.20 1avcA1 ARG 520 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 1avcA1 ARG 520 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 1avcA1 ARG 520 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 1avcA1 ARG 520 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 1avcA1 ARG 520 HD3 0.01 0.00 0.01 -0.04 3.22 3.19 1avcA1 GLU 521 H -0.01 0.25 -0.56 -0.55 8.60 7.74 1avcA1 GLU 521 HA 0.01 0.05 0.46 -0.75 4.29 4.06 1avcA1 GLU 521 HB2 -0.01 0.09 0.21 -0.04 2.09 2.33 1avcA1 GLU 521 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1avcA1 GLU 521 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1avcA1 GLU 521 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 1avcA1 ASP 522 H -0.03 0.77 0.15 -0.55 8.40 8.74 1avcA1 ASP 522 HA -0.02 -0.03 0.39 -0.75 4.63 4.21 1avcA1 ASP 522 HB2 -0.09 0.09 0.14 -0.04 2.71 2.81 1avcA1 ASP 522 HB3 -0.11 -0.05 -0.01 -0.04 2.70 2.49 1avcA1 ALA 523 H 0.00 0.76 -0.17 -0.55 8.40 8.44 1avcA1 ALA 523 HA 0.12 -0.03 0.32 -0.75 4.34 4.00 1avcA1 ALA 523 HB3 0.12 0.04 -0.04 -0.04 1.41 1.49 1avcA1 GLN 524 H 0.06 0.44 -0.37 -0.55 8.47 8.05 1avcA1 GLN 524 HA 0.10 0.04 0.42 -0.75 4.36 4.16 1avcA1 GLN 524 HB2 0.04 0.24 0.27 -0.04 2.15 2.66 1avcA1 GLN 524 HB3 0.04 -0.08 -0.01 -0.04 2.02 1.93 1avcA1 GLN 524 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 1avcA1 GLN 524 HG3 0.04 0.04 0.06 -0.04 2.39 2.49 1avcA1 GLN 524 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 1avcA1 GLN 524 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1avcA1 VAL 525 H 0.06 0.42 -0.23 -0.55 8.24 7.94 1avcA1 VAL 525 HA 0.06 0.01 0.41 -0.75 4.13 3.85 1avcA1 VAL 525 HB 0.04 0.31 0.20 -0.04 2.12 2.62 1avcA1 VAL 525 HG13 0.11 -0.03 -0.21 -0.04 0.97 0.80 1avcA1 VAL 525 HG23 0.03 -0.00 0.01 -0.04 0.95 0.95 1avcA1 ALA 526 H 0.14 0.40 -0.23 -0.55 8.40 8.16 1avcA1 ALA 526 HA 0.17 -0.00 0.41 -0.75 4.34 4.15 1avcA1 ALA 526 HB3 -0.11 0.03 0.02 -0.04 1.41 1.30 1avcA1 ALA 527 H 0.30 0.35 -0.33 -0.55 8.40 8.17 1avcA1 ALA 527 HA 0.34 0.02 0.40 -0.75 4.34 4.35 1avcA1 ALA 527 HB3 0.11 0.04 0.08 -0.04 1.41 1.60 1avcA1 GLU 528 H 0.09 0.40 -0.19 -0.55 8.60 8.35 1avcA1 GLU 528 HA 0.03 0.05 0.42 -0.75 4.29 4.03 1avcA1 GLU 528 HB2 0.04 0.10 0.21 -0.04 2.09 2.40 1avcA1 GLU 528 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 1avcA1 GLU 528 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1avcA1 GLU 528 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 1avcA1 ILE 529 H 0.01 0.34 -0.10 -0.55 8.25 7.94 1avcA1 ILE 529 HA -0.07 -0.01 0.59 -0.75 4.18 3.93 1avcA1 ILE 529 HB -0.17 0.13 0.03 -0.04 1.89 1.85 1avcA1 ILE 529 HG12 -0.12 -0.03 6.91 -0.04 1.49 8.21 1avcA1 ILE 529 HG13 -0.05 0.12 0.32 -0.04 1.21 1.56 1avcA1 ILE 529 HG23 -0.30 -0.01 -0.25 -0.04 0.93 0.33 1avcA1 ILE 529 HD13 -0.36 -0.05 -0.18 -0.04 0.88 0.25 1avcA1 LEU 530 H 0.00 0.23 -0.81 -0.55 8.37 7.25 1avcA1 LEU 530 HA -0.08 0.10 0.37 -0.75 4.35 3.99 1avcA1 LEU 530 HB2 -0.02 -0.09 -0.02 -0.04 1.64 1.48 1avcA1 LEU 530 HB3 0.04 0.21 0.06 -0.04 1.64 1.90 1avcA1 LEU 530 HG -0.13 0.01 0.03 -0.04 1.64 1.52 1avcA1 LEU 530 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.57 1avcA1 LEU 530 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.62 1avcA1 THR 545 HA 0.09 -0.01 0.18 -0.75 4.39 3.90 1avcA1 THR 545 HB 0.05 0.03 -0.11 -0.04 4.32 4.24 1avcA1 THR 545 HG23 0.06 0.01 0.01 -0.04 1.22 1.27 1avcA1 ARG 546 H 0.05 0.25 0.10 -0.55 8.46 8.31 1avcA1 ARG 546 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1avcA1 ARG 546 HB2 0.04 0.05 0.17 -0.04 1.90 2.12 1avcA1 ARG 546 HB3 0.04 0.04 -0.02 -0.04 1.80 1.81 1avcA1 ARG 546 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1avcA1 ARG 546 HG3 0.02 0.01 0.03 -0.04 1.67 1.68 1avcA1 ARG 546 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1avcA1 ARG 546 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1avcA1 PHE 547 H 0.14 0.20 -0.09 -0.55 8.34 8.05 1avcA1 PHE 547 HA -0.11 0.06 0.29 -0.75 4.62 4.10 1avcA1 PHE 547 HB2 -0.13 0.06 0.02 -0.04 3.15 3.07 1avcA1 PHE 547 HB3 -0.19 -0.00 -0.03 -0.04 3.06 2.79 1avcA1 PHE 547 HD2 -0.51 -0.01 -0.21 -0.04 7.28 6.52 1avcA1 PHE 547 HE2 -0.60 -0.01 -0.10 -0.04 7.38 6.63 1avcA1 PHE 547 HZ -0.30 -0.01 -0.12 -0.04 7.32 6.84 1avcA1 MET 548 H 0.14 0.14 -0.41 -0.55 8.47 7.78 1avcA1 MET 548 HA 0.18 0.04 0.28 -0.75 4.52 4.26 1avcA1 MET 548 HB2 0.31 -0.04 0.02 -0.04 2.15 2.39 1avcA1 MET 548 HB3 0.14 0.20 0.06 -0.04 2.03 2.39 1avcA1 MET 548 HG2 0.11 0.05 -0.40 -0.04 2.63 2.35 1avcA1 MET 548 HG3 0.24 -0.02 -0.09 -0.04 2.56 2.65 1avcA1 MET 548 HE3 0.08 0.01 -0.07 -0.04 2.10 2.07 1avcA1 MET 549 H 0.03 0.50 -0.17 -0.55 8.47 8.29 1avcA1 MET 549 HA 0.01 0.03 0.32 -0.75 4.52 4.13 1avcA1 MET 549 HB2 0.01 0.09 0.20 -0.04 2.15 2.42 1avcA1 MET 549 HB3 -0.02 -0.02 -0.01 -0.04 2.03 1.94 1avcA1 MET 549 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.55 1avcA1 MET 549 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1avcA1 MET 549 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.98 1avcA1 ILE 550 H -0.10 0.60 -0.18 -0.55 8.25 8.02 1avcA1 ILE 550 HA -0.10 -0.05 0.45 -0.75 4.18 3.71 1avcA1 ILE 550 HB -0.32 0.15 0.14 -0.04 1.89 1.82 1avcA1 ILE 550 HG12 -0.10 -0.08 0.01 -0.04 1.49 1.27 1avcA1 ILE 550 HG13 -0.08 0.03 0.01 -0.04 1.21 1.12 1avcA1 ILE 550 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 1avcA1 ILE 550 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1avcA1 LEU 551 H -0.27 0.63 -0.03 -0.55 8.37 8.16 1avcA1 LEU 551 HA -0.13 0.04 0.44 -0.75 4.35 3.95 1avcA1 LEU 551 HB2 -0.23 0.07 0.07 -0.04 1.64 1.51 1avcA1 LEU 551 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.64 1avcA1 LEU 551 HG -0.36 -0.06 -0.06 -0.04 1.64 1.12 1avcA1 LEU 551 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1avcA1 LEU 551 HD23 -1.04 -0.01 -0.11 -0.04 0.89 -0.31 1avcA1 CYS 552 H -0.01 0.31 -0.37 -0.55 8.50 7.88 1avcA1 CYS 552 HA 0.06 0.20 0.86 -0.75 4.58 4.95 1avcA1 CYS 552 HB2 0.04 0.02 -0.06 -0.04 2.97 2.93 1avcA1 CYS 552 HB3 0.04 -0.05 -0.08 -0.04 2.97 2.83 1avcA1 THR 553 H -0.02 0.41 0.04 -0.55 8.28 8.16 1avcA1 THR 553 HA -0.00 0.21 1.03 -0.75 4.39 4.87 1avcA1 THR 553 HB -0.03 -0.03 0.08 -0.04 4.32 4.31 1avcA1 THR 553 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.17 1avcA1 ARG 554 H -0.05 0.34 0.14 -0.55 8.46 8.35 1avcA1 ARG 554 HA -0.04 -0.08 0.49 -0.75 4.34 3.96 1avcA1 ARG 554 HB2 -0.11 0.29 0.14 -0.04 1.90 2.17 1avcA1 ARG 554 HB3 -0.11 -0.10 0.01 -0.04 1.80 1.56 1avcA1 ARG 554 HG2 -0.09 0.02 0.16 -0.04 1.67 1.71 1avcA1 ARG 554 HG3 -0.14 -0.07 0.01 -0.04 1.67 1.43 1avcA1 ARG 554 HD2 -0.08 -0.07 0.01 -0.04 3.22 3.04 1avcA1 ARG 554 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 1avcA1 SER 555 H -0.03 -0.02 0.12 -0.55 8.46 7.98 1avcA1 SER 555 HA 0.03 0.26 0.46 -0.75 4.49 4.48 1avcA1 SER 555 HB2 -0.01 0.11 0.03 -0.04 3.95 4.04 1avcA1 SER 555 HB3 -0.02 -0.13 -0.26 -0.04 3.93 3.48 1avcA1 TYR 556 H 0.18 0.20 0.17 -0.55 8.29 8.29 1avcA1 TYR 556 HA -0.06 0.07 0.36 -0.75 4.56 4.17 1avcA1 TYR 556 HB2 -0.00 -0.01 0.18 -0.04 3.06 3.19 1avcA1 TYR 556 HB3 0.02 0.09 0.03 -0.04 2.98 3.08 1avcA1 TYR 556 HD2 0.00 -0.00 -0.00 -0.04 7.15 7.11 1avcA1 TYR 556 HE2 -0.00 0.08 -0.11 -0.04 6.85 6.78 1avcA1 PRO 557 HA 0.01 0.18 0.45 -0.51 4.44 4.57 1avcA1 PRO 557 HB2 -0.01 -0.09 -0.05 -0.04 2.28 2.09 1avcA1 PRO 557 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 1avcA1 PRO 557 HG2 0.01 0.14 0.05 -0.04 2.03 2.19 1avcA1 PRO 557 HG3 0.04 0.11 0.08 -0.04 2.03 2.23 1avcA1 PRO 557 HD2 0.03 0.06 -0.13 -0.04 3.68 3.59 1avcA1 PRO 557 HD3 0.09 0.09 0.15 -0.04 3.65 3.94 1avcA1 ASP 558 H -0.05 0.30 -0.45 -0.55 8.40 7.65 1avcA1 ASP 558 HA -0.11 -0.10 0.48 -0.75 4.63 4.15 1avcA1 ASP 558 HB2 -0.07 0.10 -0.02 -0.04 2.71 2.68 1avcA1 ASP 558 HB3 -0.11 0.19 0.06 -0.04 2.70 2.80 1avcA1 LEU 559 H -0.21 0.68 -0.09 -0.55 8.37 8.20 1avcA1 LEU 559 HA -0.69 -0.07 0.30 -0.75 4.35 3.13 1avcA1 LEU 559 HB2 -0.32 0.17 0.06 -0.04 1.64 1.51 1avcA1 LEU 559 HB3 -0.83 -0.04 -0.09 -0.04 1.64 0.64 1avcA1 LEU 559 HG -0.18 0.04 -0.19 -0.04 1.64 1.27 1avcA1 LEU 559 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.71 1avcA1 LEU 559 HD23 -0.33 0.02 -0.12 -0.04 0.89 0.41 1avcA1 ARG 560 H -0.29 0.59 -0.35 -0.55 8.46 7.87 1avcA1 ARG 560 HA -0.46 0.02 0.31 -0.75 4.34 3.46 1avcA1 ARG 560 HB2 -0.07 0.12 0.11 -0.04 1.90 2.02 1avcA1 ARG 560 HB3 0.04 -0.01 -0.03 -0.04 1.80 1.76 1avcA1 ARG 560 HG2 0.15 -0.06 -0.05 -0.04 1.67 1.67 1avcA1 ARG 560 HG3 0.03 0.20 -0.03 -0.04 1.67 1.82 1avcA1 ARG 560 HD2 0.09 -0.05 -0.04 -0.04 3.22 3.18 1avcA1 ARG 560 HD3 0.23 -0.07 -0.23 -0.04 3.22 3.11 1avcA1 ARG 561 H -0.23 0.38 -0.26 -0.55 8.46 7.80 1avcA1 ARG 561 HA -0.12 0.07 0.48 -0.75 4.34 4.01 1avcA1 ARG 561 HB2 -0.07 -0.00 0.08 -0.04 1.90 1.87 1avcA1 ARG 561 HB3 -0.12 0.15 0.21 -0.04 1.80 2.00 1avcA1 ARG 561 HG2 -0.10 -0.09 -0.09 -0.04 1.67 1.35 1avcA1 ARG 561 HG3 -0.10 -0.00 -0.68 -0.04 1.67 0.84 1avcA1 ARG 561 HD2 -0.04 -0.15 -0.09 -0.04 3.22 2.90 1avcA1 ARG 561 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1avcA1 VAL 562 H -0.39 0.65 -0.06 -0.55 8.24 7.89 1avcA1 VAL 562 HA -0.15 -0.06 0.28 -0.75 4.13 3.44 1avcA1 VAL 562 HB -0.78 0.21 0.13 -0.04 2.12 1.63 1avcA1 VAL 562 HG13 -0.18 -0.01 -0.23 -0.04 0.97 0.51 1avcA1 VAL 562 HG23 -0.24 0.04 -0.07 -0.04 0.95 0.64 1avcA1 PHE 563 H -0.81 0.68 -0.29 -0.55 8.34 7.36 1avcA1 PHE 563 HA -0.21 -0.03 0.46 -0.75 4.62 4.08 1avcA1 PHE 563 HB2 -1.60 0.23 0.06 -0.04 3.15 1.79 1avcA1 PHE 563 HB3 -1.04 -0.14 0.08 -0.04 3.06 1.92 1avcA1 PHE 563 HD2 -1.46 -0.02 -0.11 -0.04 7.28 5.65 1avcA1 PHE 563 HE2 -0.40 0.01 -0.11 -0.04 7.38 6.84 1avcA1 PHE 563 HZ -0.30 0.03 -0.09 -0.04 7.32 6.91 1avcA1 GLN 564 H -0.17 0.36 -0.37 -0.55 8.47 7.74 1avcA1 GLN 564 HA 0.10 0.04 0.51 -0.75 4.36 4.25 1avcA1 GLN 564 HB2 -0.01 0.16 0.22 -0.04 2.15 2.48 1avcA1 GLN 564 HB3 0.06 -0.07 0.04 -0.04 2.02 2.00 1avcA1 GLN 564 HG2 -0.07 -0.04 0.02 -0.04 2.40 2.27 1avcA1 GLN 564 HG3 -0.10 0.24 0.11 -0.04 2.39 2.59 1avcA1 GLN 564 HE21 -0.40 -0.04 -0.02 -0.04 6.97 6.47 1avcA1 GLN 564 HE22 -1.02 0.03 0.01 -0.04 7.69 6.68 1avcA1 GLU 565 H 0.04 0.52 -0.13 -0.55 8.60 8.48 1avcA1 GLU 565 HA 0.11 0.05 0.42 -0.75 4.29 4.12 1avcA1 GLU 565 HB2 0.05 0.14 0.02 -0.04 2.09 2.25 1avcA1 GLU 565 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.97 1avcA1 GLU 565 HG2 0.02 0.11 -0.03 -0.04 2.34 2.41 1avcA1 GLU 565 HG3 0.01 -0.12 -0.10 -0.04 2.34 2.08 1avcA1 PHE 566 H 0.24 0.29 -0.36 -0.55 8.34 7.96 1avcA1 PHE 566 HA 0.08 0.07 0.39 -0.75 4.62 4.41 1avcA1 PHE 566 HB2 0.10 0.08 0.11 -0.04 3.15 3.40 1avcA1 PHE 566 HB3 0.11 0.07 0.14 -0.04 3.06 3.34 1avcA1 PHE 566 HD2 0.11 0.05 -0.16 -0.04 7.28 7.25 1avcA1 PHE 566 HE2 0.10 -0.00 -0.64 -0.04 7.38 6.80 1avcA1 PHE 566 HZ 0.04 0.10 -0.23 -0.04 7.32 7.19 1avcA1 VAL 567 H 0.29 0.46 -0.09 -0.55 8.24 8.36 1avcA1 VAL 567 HA 0.11 0.22 0.42 -0.75 4.13 4.13 1avcA1 VAL 567 HB 0.33 0.08 0.02 -0.04 2.12 2.52 1avcA1 VAL 567 HG13 0.27 -0.02 -0.13 -0.04 0.97 1.05 1avcA1 VAL 567 HG23 0.40 0.11 0.06 -0.04 0.95 1.47 1avcA1 LYS 568 H 0.13 0.24 -0.58 -0.55 8.42 7.65 1avcA1 LYS 568 HA -0.02 0.06 0.49 -0.75 4.32 4.09 1avcA1 LYS 568 HB2 0.11 0.21 0.14 -0.04 1.87 2.28 1avcA1 LYS 568 HB3 0.04 0.05 0.00 -0.04 1.79 1.84 1avcA1 LYS 568 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1avcA1 LYS 568 HG3 -0.09 -0.02 0.07 -0.04 1.46 1.38 1avcA1 LYS 568 HD2 -0.18 -0.05 -0.01 -0.04 1.69 1.41 1avcA1 LYS 568 HD3 -0.03 0.06 -0.02 -0.04 1.68 1.64 1avcA1 LYS 568 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1avcA1 LYS 568 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1avcA1 MET 569 H -0.05 0.33 -0.29 -0.55 8.47 7.91 1avcA1 MET 569 HA -0.05 0.20 0.99 -0.75 4.52 4.91 1avcA1 MET 569 HB2 -0.02 -0.05 0.13 -0.04 2.15 2.16 1avcA1 MET 569 HB3 -0.01 -0.04 -0.06 -0.04 2.03 1.89 1avcA1 MET 569 HG2 -0.02 0.23 0.13 -0.04 2.63 2.93 1avcA1 MET 569 HG3 -0.08 -0.01 -0.21 -0.04 2.56 2.22 1avcA1 MET 569 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 1avcA1 THR 570 H -0.18 0.11 0.07 -0.55 8.28 7.73 1avcA1 THR 570 HA -0.08 0.23 0.92 -0.75 4.39 4.70 1avcA1 THR 570 HB -0.06 0.03 0.09 -0.04 4.32 4.33 1avcA1 THR 570 HG23 -0.61 0.05 -0.13 -0.04 1.22 0.49 1avcA1 ASN 571 H -0.14 0.13 0.08 -0.55 8.53 8.06 1avcA1 ASN 571 HA -0.06 0.20 0.38 -0.75 4.76 4.53 1avcA1 ASN 571 HB2 -0.30 0.10 -0.48 -0.04 2.88 2.17 1avcA1 ASN 571 HB3 -0.54 -0.13 0.23 -0.04 2.79 2.32 1avcA1 ASN 571 HD21 -0.17 -0.06 -0.07 -0.04 7.03 6.69 1avcA1 ASN 571 HD22 -0.25 0.05 0.04 -0.04 7.74 7.54 1avcA1 TYR 572 H -0.10 0.05 -0.42 -0.55 8.29 7.27 1avcA1 TYR 572 HA -0.16 0.19 0.84 -0.75 4.56 4.68 1avcA1 TYR 572 HB2 0.07 -0.02 -0.19 -0.04 3.06 2.88 1avcA1 TYR 572 HB3 0.12 -0.06 0.04 -0.04 2.98 3.03 1avcA1 TYR 572 HD2 -0.21 -0.09 -0.11 -0.04 7.15 6.70 1avcA1 TYR 572 HE2 -0.11 0.11 0.03 -0.04 6.85 6.84 1avcA1 ASP 573 H 0.36 0.17 0.11 -0.55 8.40 8.49 1avcA1 ASP 573 HA 0.43 0.21 0.76 -0.75 4.63 5.28 1avcA1 ASP 573 HB2 0.36 0.09 0.02 -0.04 2.71 3.14 1avcA1 ASP 573 HB3 -0.16 -0.05 0.06 -0.04 2.70 2.51 1avcA1 VAL 574 H 0.13 0.24 0.11 -0.55 8.24 8.17 1avcA1 VAL 574 HA -0.34 0.10 0.27 -0.75 4.13 3.41 1avcA1 VAL 574 HB -0.39 0.05 -0.12 -0.04 2.12 1.62 1avcA1 VAL 574 HG13 -0.52 0.02 -0.02 -0.04 0.97 0.40 1avcA1 VAL 574 HG23 -0.72 0.01 0.08 -0.04 0.95 0.28 1avcA1 GLU 575 H -0.03 0.12 -0.26 -0.55 8.60 7.88 1avcA1 GLU 575 HA -0.01 0.04 0.30 -0.75 4.29 3.86 1avcA1 GLU 575 HB2 -0.16 -0.01 -0.02 -0.04 2.09 1.86 1avcA1 GLU 575 HB3 -0.02 0.10 -0.03 -0.04 1.99 2.00 1avcA1 GLU 575 HG2 -0.02 -0.11 0.00 -0.04 2.34 2.17 1avcA1 GLU 575 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.31 1avcA1 HIS 576 H -0.03 0.29 -0.37 -0.55 8.41 7.75 1avcA1 HIS 576 HA 0.02 0.08 0.43 -0.75 4.63 4.41 1avcA1 HIS 576 HB2 0.11 0.10 0.10 -0.04 3.26 3.54 1avcA1 HIS 576 HB3 -0.02 0.05 -0.00 -0.04 3.20 3.19 1avcA1 HIS 576 HD2 -0.14 -0.17 0.09 -0.04 6.97 6.70 1avcA1 HIS 576 HE1 0.13 0.04 -0.20 -0.04 7.75 7.68 1avcA1 THR 577 H 0.10 0.32 -0.19 -0.55 8.28 7.96 1avcA1 THR 577 HA -0.02 0.11 0.42 -0.75 4.39 4.14 1avcA1 THR 577 HB -0.11 0.05 0.09 -0.04 4.32 4.31 1avcA1 THR 577 HG23 -0.19 0.01 -0.21 -0.04 1.22 0.79 1avcA1 ILE 578 H -0.04 0.50 -0.12 -0.55 8.25 8.04 1avcA1 ILE 578 HA -0.16 0.02 0.33 -0.75 4.18 3.61 1avcA1 ILE 578 HB 0.03 0.11 0.06 -0.04 1.89 2.05 1avcA1 ILE 578 HG12 0.05 -0.05 -0.11 -0.04 1.49 1.34 1avcA1 ILE 578 HG13 -0.03 0.06 -0.07 -0.04 1.21 1.13 1avcA1 ILE 578 HG23 0.14 -0.02 -0.14 -0.04 0.93 0.87 1avcA1 ILE 578 HD13 0.04 -0.04 -0.28 -0.04 0.88 0.56 1avcA1 LYS 579 H 0.03 0.54 -0.11 -0.55 8.42 8.32 1avcA1 LYS 579 HA 0.03 0.03 0.40 -0.75 4.32 4.03 1avcA1 LYS 579 HB2 0.08 0.04 0.15 -0.04 1.87 2.10 1avcA1 LYS 579 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 1avcA1 LYS 579 HG2 0.07 -0.09 0.01 -0.04 1.46 1.41 1avcA1 LYS 579 HG3 0.07 0.10 0.09 -0.04 1.46 1.68 1avcA1 LYS 579 HD2 0.18 -0.04 -0.16 -0.04 1.69 1.63 1avcA1 LYS 579 HD3 0.12 -0.02 -0.03 -0.04 1.68 1.71 1avcA1 LYS 579 HE2 0.08 -0.08 -0.03 -0.04 2.99 2.92 1avcA1 LYS 579 HE3 0.07 -0.08 -0.07 -0.04 2.99 2.87 1avcA1 LYS 580 H -0.01 0.40 -0.26 -0.55 8.42 8.00 1avcA1 LYS 580 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 1avcA1 LYS 580 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 1avcA1 LYS 580 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.68 1avcA1 LYS 580 HG2 -0.05 -0.10 0.03 -0.04 1.46 1.30 1avcA1 LYS 580 HG3 -0.02 0.29 0.19 -0.04 1.46 1.87 1avcA1 LYS 580 HD2 -0.17 -0.02 -0.08 -0.04 1.69 1.39 1avcA1 LYS 580 HD3 -0.15 -0.02 0.00 -0.04 1.68 1.47 1avcA1 LYS 580 HE2 -0.14 -0.04 -0.00 -0.04 2.99 2.77 1avcA1 LYS 580 HE3 -0.14 -0.08 -0.01 -0.04 2.99 2.72 1avcA1 GLU 581 H -0.08 0.32 -0.27 -0.55 8.60 8.03 1avcA1 GLU 581 HA -0.07 0.18 0.98 -0.75 4.29 4.62 1avcA1 GLU 581 HB2 -0.15 0.16 0.04 -0.04 2.09 2.10 1avcA1 GLU 581 HB3 -0.18 -0.14 -0.05 -0.04 1.99 1.58 1avcA1 GLU 581 HG2 -0.09 0.05 0.07 -0.04 2.34 2.32 1avcA1 GLU 581 HG3 -0.13 0.06 0.13 -0.04 2.34 2.35 1avcA1 MET 582 H -0.04 0.57 -0.05 -0.55 8.47 8.41 1avcA1 MET 582 HA -0.02 0.08 0.90 -0.75 4.52 4.74 1avcA1 MET 582 HB2 0.05 0.25 0.04 -0.04 2.15 2.44 1avcA1 MET 582 HB3 0.10 -0.21 -0.12 -0.04 2.03 1.75 1avcA1 MET 582 HG2 0.10 -0.11 -0.10 -0.04 2.63 2.47 1avcA1 MET 582 HG3 -0.09 0.12 -0.46 -0.04 2.56 2.08 1avcA1 MET 582 HE3 -0.65 0.02 -0.19 -0.04 2.10 1.24 1avcA1 SER 583 H 0.02 0.12 0.15 -0.55 8.46 8.20 1avcA1 SER 583 HA 0.01 0.24 0.70 -0.75 4.49 4.69 1avcA1 SER 583 HB2 0.00 0.14 -0.29 -0.04 3.95 3.76 1avcA1 SER 583 HB3 0.00 -0.08 -0.07 -0.04 3.93 3.74 1avcA1 GLY 584 H -0.01 0.23 0.12 -0.55 8.43 8.22 1avcA1 GLY 584 HA2 -0.04 0.12 0.32 -0.51 4.01 3.90 1avcA1 GLY 584 HA3 -0.05 0.02 0.41 -0.51 4.01 3.88 1avcA1 ASP 585 H -0.17 0.17 0.20 -0.55 8.40 8.04 1avcA1 ASP 585 HA -0.27 0.08 0.37 -0.75 4.63 4.05 1avcA1 ASP 585 HB2 -0.50 -0.06 0.20 -0.04 2.71 2.30 1avcA1 ASP 585 HB3 -1.46 0.05 0.03 -0.04 2.70 1.29 1avcA1 VAL 586 H -0.10 0.13 -0.01 -0.55 8.24 7.71 1avcA1 VAL 586 HA -0.09 0.01 0.29 -0.75 4.13 3.59 1avcA1 VAL 586 HB 0.03 0.14 0.08 -0.04 2.12 2.34 1avcA1 VAL 586 HG13 0.15 0.02 -0.07 -0.04 0.97 1.02 1avcA1 VAL 586 HG23 0.09 -0.03 0.07 -0.04 0.95 1.05 1avcA1 ARG 587 H -0.00 0.35 -0.71 -0.55 8.46 7.54 1avcA1 ARG 587 HA 0.18 0.07 0.34 -0.75 4.34 4.17 1avcA1 ARG 587 HB2 0.05 -0.00 -0.63 -0.04 1.90 1.27 1avcA1 ARG 587 HB3 0.02 0.05 -0.33 -0.04 1.80 1.50 1avcA1 ARG 587 HG2 0.06 -0.06 -0.41 -0.04 1.67 1.22 1avcA1 ARG 587 HG3 0.07 0.04 -0.27 -0.04 1.67 1.46 1avcA1 ARG 587 HD2 0.04 0.26 -0.01 -0.04 3.22 3.46 1avcA1 ARG 587 HD3 0.03 -0.18 -0.08 -0.04 3.22 2.95 1avcA1 ASP 588 H -0.03 0.44 -0.16 -0.55 8.40 8.10 1avcA1 ASP 588 HA 0.05 0.07 0.45 -0.75 4.63 4.45 1avcA1 ASP 588 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 1avcA1 ASP 588 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.63 1avcA1 VAL 589 H -0.08 0.51 -0.13 -0.55 8.24 8.00 1avcA1 VAL 589 HA 0.02 0.07 0.38 -0.75 4.13 3.84 1avcA1 VAL 589 HB -0.38 0.05 -0.14 -0.04 2.12 1.61 1avcA1 VAL 589 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 1avcA1 VAL 589 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.82 1avcA1 PHE 590 H -0.14 0.34 -0.22 -0.55 8.34 7.77 1avcA1 PHE 590 HA 0.05 0.10 0.38 -0.75 4.62 4.40 1avcA1 PHE 590 HB2 0.08 0.11 0.05 -0.04 3.15 3.36 1avcA1 PHE 590 HB3 0.15 -0.03 -0.07 -0.04 3.06 3.07 1avcA1 PHE 590 HD2 0.07 0.04 -0.07 -0.04 7.28 7.28 1avcA1 PHE 590 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1avcA1 PHE 590 HZ 0.14 -0.06 -0.07 -0.04 7.32 7.29 1avcA1 VAL 591 H 0.15 0.45 -0.25 -0.55 8.24 8.04 1avcA1 VAL 591 HA 0.08 -0.00 0.38 -0.75 4.13 3.83 1avcA1 VAL 591 HB 0.09 0.05 0.08 -0.04 2.12 2.30 1avcA1 VAL 591 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1avcA1 VAL 591 HG23 0.09 0.04 -0.00 -0.04 0.95 1.03 1avcA1 ALA 592 H 0.07 0.40 -0.45 -0.55 8.40 7.87 1avcA1 ALA 592 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 1avcA1 ALA 592 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 1avcA1 ILE 593 H 0.02 0.42 -0.22 -0.55 8.25 7.92 1avcA1 ILE 593 HA -0.08 0.20 0.44 -0.75 4.18 3.99 1avcA1 ILE 593 HB 0.11 0.01 0.19 -0.04 1.89 2.16 1avcA1 ILE 593 HG12 0.05 0.05 0.04 -0.04 1.49 1.60 1avcA1 ILE 593 HG13 0.02 0.05 0.07 -0.04 1.21 1.31 1avcA1 ILE 593 HG23 0.02 0.02 -0.12 -0.04 0.93 0.80 1avcA1 ILE 593 HD13 0.13 -0.04 -0.18 -0.04 0.88 0.75 1avcA1 VAL 594 H 0.03 0.66 -0.06 -0.55 8.24 8.31 1avcA1 VAL 594 HA 0.05 0.02 0.35 -0.75 4.13 3.79 1avcA1 VAL 594 HB 0.01 0.08 0.12 -0.04 2.12 2.29 1avcA1 VAL 594 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 1avcA1 VAL 594 HG23 -0.20 0.01 -0.03 -0.04 0.95 0.69 1avcA1 GLN 595 H -0.02 0.63 -0.27 -0.55 8.47 8.27 1avcA1 GLN 595 HA -0.02 -0.03 0.42 -0.75 4.36 3.98 1avcA1 GLN 595 HB2 0.00 0.16 0.16 -0.04 2.15 2.43 1avcA1 GLN 595 HB3 0.14 -0.09 -0.04 -0.04 2.02 2.00 1avcA1 GLN 595 HG2 0.01 -0.06 0.00 -0.04 2.40 2.31 1avcA1 GLN 595 HG3 0.07 0.15 0.02 -0.04 2.39 2.59 1avcA1 GLN 595 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.90 1avcA1 GLN 595 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.62 1avcA1 SER 596 H -0.23 0.59 -0.25 -0.55 8.46 8.02 1avcA1 SER 596 HA -0.19 -0.11 0.36 -0.75 4.49 3.80 1avcA1 SER 596 HB2 -0.41 -0.02 0.17 -0.04 3.95 3.65 1avcA1 SER 596 HB3 -0.18 0.15 0.28 -0.04 3.93 4.13 1avcA1 VAL 597 H -0.14 0.37 -0.37 -0.55 8.24 7.55 1avcA1 VAL 597 HA -0.34 0.03 0.53 -0.75 4.13 3.59 1avcA1 VAL 597 HB 0.07 0.08 0.09 -0.04 2.12 2.32 1avcA1 VAL 597 HG13 -0.03 -0.06 -0.09 -0.04 0.97 0.75 1avcA1 VAL 597 HG23 -1.19 0.05 -0.02 -0.04 0.95 -0.24 1avcA1 LYS 598 H 0.12 0.36 -0.17 -0.55 8.42 8.18 1avcA1 LYS 598 HA 0.16 0.04 0.50 -0.75 4.32 4.27 1avcA1 LYS 598 HB2 -0.19 0.09 0.12 -0.04 1.87 1.85 1avcA1 LYS 598 HB3 -0.20 -0.03 0.15 -0.04 1.79 1.68 1avcA1 LYS 598 HG2 -0.52 -0.01 -0.12 -0.04 1.46 0.77 1avcA1 LYS 598 HG3 -1.51 -0.02 -0.01 -0.04 1.46 -0.13 1avcA1 LYS 598 HD2 -0.68 -0.01 -0.06 -0.04 1.69 0.90 1avcA1 LYS 598 HD3 -0.54 0.00 -0.06 -0.04 1.68 1.05 1avcA1 LYS 598 HE2 -1.26 0.01 -0.16 -0.04 2.99 1.53 1avcA1 LYS 598 HE3 -2.86 -0.05 -0.07 -0.04 2.99 -0.03 1avcA1 ASN 599 H -0.03 0.65 -0.04 -0.55 8.53 8.57 1avcA1 ASN 599 HA 0.03 0.13 0.58 -0.75 4.76 4.74 1avcA1 ASN 599 HB2 -0.09 0.13 -0.22 -0.04 2.88 2.67 1avcA1 ASN 599 HB3 -0.05 -0.06 0.12 -0.04 2.79 2.77 1avcA1 ASN 599 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.93 1avcA1 ASN 599 HD22 -0.07 0.06 -0.01 -0.04 7.74 7.68 1avcA1 LYS 600 H 0.08 0.29 0.02 -0.55 8.42 8.26 1avcA1 LYS 600 HA 0.02 0.08 0.40 -0.75 4.32 4.06 1avcA1 LYS 600 HB2 0.13 0.23 0.20 -0.04 1.87 2.39 1avcA1 LYS 600 HB3 0.18 -0.05 0.12 -0.04 1.79 2.00 1avcA1 LYS 600 HG2 0.36 -0.09 -0.05 -0.04 1.46 1.65 1avcA1 LYS 600 HG3 0.06 -0.08 0.04 -0.04 1.46 1.43 1avcA1 LYS 600 HD2 0.09 0.01 0.10 -0.04 1.69 1.86 1avcA1 LYS 600 HD3 0.13 0.20 0.14 -0.04 1.68 2.11 1avcA1 LYS 600 HE2 0.15 -0.04 0.05 -0.04 2.99 3.11 1avcA1 LYS 600 HE3 0.19 -0.12 0.02 -0.04 2.99 3.03 1avcA1 PRO 601 HA 0.34 0.04 0.36 -0.51 4.44 4.66 1avcA1 PRO 601 HB2 0.11 0.05 -0.11 -0.04 2.28 2.29 1avcA1 PRO 601 HB3 0.14 -0.02 -0.16 -0.04 2.02 1.94 1avcA1 PRO 601 HG2 0.09 0.09 0.00 -0.04 2.03 2.17 1avcA1 PRO 601 HG3 0.13 0.03 0.04 -0.04 2.03 2.20 1avcA1 PRO 601 HD2 0.10 0.09 -0.06 -0.04 3.68 3.76 1avcA1 PRO 601 HD3 0.14 0.15 0.13 -0.04 3.65 4.03 1avcA1 LEU 602 H 0.10 0.21 -0.39 -0.55 8.37 7.74 1avcA1 LEU 602 HA 0.10 -0.00 0.38 -0.75 4.35 4.08 1avcA1 LEU 602 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 1avcA1 LEU 602 HB3 0.02 0.26 0.12 -0.04 1.64 2.00 1avcA1 LEU 602 HG -0.01 -0.01 -0.25 -0.04 1.64 1.32 1avcA1 LEU 602 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1avcA1 LEU 602 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.72 1avcA1 PHE 603 H 0.17 0.59 -0.08 -0.55 8.34 8.47 1avcA1 PHE 603 HA -0.04 -0.01 0.34 -0.75 4.62 4.15 1avcA1 PHE 603 HB2 -0.11 0.02 -0.05 -0.04 3.15 2.97 1avcA1 PHE 603 HB3 -0.25 0.23 0.13 -0.04 3.06 3.13 1avcA1 PHE 603 HD2 -0.63 0.01 -0.13 -0.04 7.28 6.49 1avcA1 PHE 603 HE2 -0.20 -0.03 -0.07 -0.04 7.38 7.05 1avcA1 PHE 603 HZ -0.05 -0.07 -0.09 -0.04 7.32 7.07 1avcA1 PHE 604 H 0.22 0.44 -0.34 -0.55 8.34 8.11 1avcA1 PHE 604 HA -0.05 0.03 0.51 -0.75 4.62 4.36 1avcA1 PHE 604 HB2 0.14 0.14 0.10 -0.04 3.15 3.49 1avcA1 PHE 604 HB3 0.10 -0.06 -0.06 -0.04 3.06 3.00 1avcA1 PHE 604 HD2 0.14 -0.04 -0.11 -0.04 7.28 7.23 1avcA1 PHE 604 HE2 0.18 -0.01 -0.10 -0.04 7.38 7.41 1avcA1 PHE 604 HZ 0.16 0.04 -0.09 -0.04 7.32 7.39 1avcA1 ALA 605 H 0.24 0.54 -0.03 -0.55 8.40 8.61 1avcA1 ALA 605 HA 0.41 -0.01 0.39 -0.75 4.34 4.37 1avcA1 ALA 605 HB3 0.30 0.04 0.03 -0.04 1.41 1.74 1avcA1 ASP 606 H 0.09 0.68 -0.23 -0.55 8.40 8.39 1avcA1 ASP 606 HA 0.18 0.05 0.39 -0.75 4.63 4.49 1avcA1 ASP 606 HB2 -0.07 0.15 0.11 -0.04 2.71 2.86 1avcA1 ASP 606 HB3 0.00 -0.07 -0.06 -0.04 2.70 2.54 1avcA1 LYS 607 H -0.11 0.45 -0.21 -0.55 8.42 8.00 1avcA1 LYS 607 HA -0.04 -0.00 0.42 -0.75 4.32 3.94 1avcA1 LYS 607 HB2 -0.10 0.12 0.18 -0.04 1.87 2.02 1avcA1 LYS 607 HB3 -0.01 -0.10 -0.04 -0.04 1.79 1.59 1avcA1 LYS 607 HG2 -0.25 -0.08 0.01 -0.04 1.46 1.10 1avcA1 LYS 607 HG3 -0.91 0.23 0.06 -0.04 1.46 0.80 1avcA1 LYS 607 HD2 -0.31 0.01 -0.03 -0.04 1.69 1.31 1avcA1 LYS 607 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.49 1avcA1 LYS 607 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.91 1avcA1 LYS 607 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1avcA1 LEU 608 H 0.16 0.63 -0.26 -0.55 8.37 8.35 1avcA1 LEU 608 HA 0.09 -0.04 0.36 -0.75 4.35 4.00 1avcA1 LEU 608 HB2 0.28 0.14 0.14 -0.04 1.64 2.15 1avcA1 LEU 608 HB3 0.12 -0.04 -0.10 -0.04 1.64 1.58 1avcA1 LEU 608 HG 0.12 0.04 -0.06 -0.04 1.64 1.70 1avcA1 LEU 608 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.73 1avcA1 LEU 608 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.79 1avcA1 TYR 609 H 0.27 0.47 -0.32 -0.55 8.29 8.16 1avcA1 TYR 609 HA 0.12 0.04 0.35 -0.75 4.56 4.30 1avcA1 TYR 609 HB2 -0.88 0.09 0.09 -0.04 3.06 2.32 1avcA1 TYR 609 HB3 -0.32 0.12 0.13 -0.04 2.98 2.87 1avcA1 TYR 609 HD2 -0.57 -0.00 -0.13 -0.04 7.15 6.41 1avcA1 TYR 609 HE2 -0.12 -0.00 -0.05 -0.04 6.85 6.63 1avcA1 LYS 610 H 0.11 0.43 -0.18 -0.55 8.42 8.22 1avcA1 LYS 610 HA -0.01 0.03 0.38 -0.75 4.32 3.97 1avcA1 LYS 610 HB2 0.04 0.11 0.16 -0.04 1.87 2.15 1avcA1 LYS 610 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 1avcA1 LYS 610 HG2 0.05 -0.06 -0.01 -0.04 1.46 1.40 1avcA1 LYS 610 HG3 0.10 -0.02 0.03 -0.04 1.46 1.53 1avcA1 LYS 610 HD2 0.14 0.05 -0.00 -0.04 1.69 1.83 1avcA1 LYS 610 HD3 0.05 0.04 -0.06 -0.04 1.68 1.67 1avcA1 LYS 610 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1avcA1 LYS 610 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 1avcA1 SER 611 H 0.02 0.46 -0.25 -0.55 8.46 8.15 1avcA1 SER 611 HA 0.00 -0.06 0.37 -0.75 4.49 4.05 1avcA1 SER 611 HB2 0.03 -0.14 0.09 -0.04 3.95 3.88 1avcA1 SER 611 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 1avcA1 MET 612 H -0.08 0.36 -0.52 -0.55 8.47 7.68 1avcA1 MET 612 HA -0.05 0.07 0.81 -0.75 4.52 4.59 1avcA1 MET 612 HB2 -0.10 0.08 0.02 -0.04 2.15 2.10 1avcA1 MET 612 HB3 -0.07 0.03 0.12 -0.04 2.03 2.06 1avcA1 MET 612 HG2 -0.02 -0.09 -0.12 -0.04 2.63 2.35 1avcA1 MET 612 HG3 -0.02 0.01 -0.14 -0.04 2.56 2.37 1avcA1 MET 612 HE3 -0.05 0.03 -0.15 -0.04 2.10 1.89 1avcA1 LYS 613 H -0.16 0.31 -0.30 -0.55 8.42 7.72 1avcA1 LYS 613 HA -0.27 0.02 0.70 -0.75 4.32 4.02 1avcA1 LYS 613 HB2 -0.48 0.01 0.01 -0.04 1.87 1.37 1avcA1 LYS 613 HB3 -0.13 0.07 0.27 -0.04 1.79 1.96 1avcA1 LYS 613 HG2 -0.05 0.01 -0.37 -0.04 1.46 1.00 1avcA1 LYS 613 HG3 -0.05 -0.07 0.01 -0.04 1.46 1.31 1avcA1 LYS 613 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 1avcA1 LYS 613 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1avcA1 LYS 613 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1avcA1 LYS 613 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.89 1avcA1 GLY 614 H -0.09 0.06 0.19 -0.55 8.43 8.04 1avcA1 GLY 614 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.75 1avcA1 GLY 614 HA3 -0.03 0.10 0.74 -0.51 4.01 4.31 1avcA1 ALA 615 H -0.02 0.03 0.16 -0.55 8.40 8.02 1avcA1 ALA 615 HA -0.02 0.12 0.51 -0.75 4.34 4.20 1avcA1 ALA 615 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.43 1avcA1 GLY 616 H -0.02 -0.06 -0.08 -0.55 8.43 7.72 1avcA1 GLY 616 HA2 -0.01 0.11 0.57 -0.51 4.01 4.17 1avcA1 GLY 616 HA3 -0.01 -0.08 0.29 -0.51 4.01 3.70 1avcA1 THR 617 H -0.01 0.14 0.17 -0.55 8.28 8.02 1avcA1 THR 617 HA -0.01 0.50 0.77 -0.75 4.39 4.89 1avcA1 THR 617 HB 0.01 -0.14 -0.01 -0.04 4.32 4.14 1avcA1 THR 617 HG23 0.05 -0.05 -0.25 -0.04 1.22 0.94 1avcA1 GLU 618 H 0.01 0.76 0.19 -0.55 8.60 9.02 1avcA1 GLU 618 HA 0.01 0.15 0.94 -0.75 4.29 4.63 1avcA1 GLU 618 HB2 0.01 0.13 0.08 -0.04 2.09 2.27 1avcA1 GLU 618 HB3 0.02 0.05 0.28 -0.04 1.99 2.30 1avcA1 GLU 618 HG2 0.04 -0.59 0.12 -0.04 2.34 1.86 1avcA1 GLU 618 HG3 0.02 0.06 0.08 -0.04 2.34 2.46 1avcA1 GLU 619 H 0.00 0.36 -0.09 -0.55 8.60 8.33 1avcA1 GLU 619 HA 0.20 0.10 0.27 -0.75 4.29 4.11 1avcA1 GLU 619 HB2 -0.21 -0.01 -0.04 -0.04 2.09 1.80 1avcA1 GLU 619 HB3 -0.13 0.05 0.05 -0.04 1.99 1.91 1avcA1 GLU 619 HG2 -0.07 -0.07 0.10 -0.04 2.34 2.25 1avcA1 GLU 619 HG3 -0.24 -0.04 0.03 -0.04 2.34 2.06 1avcA1 LYS 620 H 0.02 0.06 -0.44 -0.55 8.42 7.51 1avcA1 LYS 620 HA 0.06 0.11 0.38 -0.75 4.32 4.12 1avcA1 LYS 620 HB2 0.01 0.00 0.07 -0.04 1.87 1.92 1avcA1 LYS 620 HB3 0.03 -0.04 0.06 -0.04 1.79 1.81 1avcA1 LYS 620 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 1avcA1 LYS 620 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1avcA1 LYS 620 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1avcA1 LYS 620 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.55 1avcA1 LYS 620 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1avcA1 LYS 620 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1avcA1 THR 621 H 0.05 0.12 -0.03 -0.55 8.28 7.88 1avcA1 THR 621 HA 0.07 0.04 0.36 -0.75 4.39 4.11 1avcA1 THR 621 HB 0.05 0.05 0.14 -0.04 4.32 4.52 1avcA1 THR 621 HG23 0.07 0.03 -0.21 -0.04 1.22 1.07 1avcA1 LEU 622 H 0.07 0.59 -0.17 -0.55 8.37 8.31 1avcA1 LEU 622 HA 0.05 0.05 0.32 -0.75 4.35 4.01 1avcA1 LEU 622 HB2 0.05 0.04 -0.06 -0.04 1.64 1.63 1avcA1 LEU 622 HB3 0.12 -0.05 -0.01 -0.04 1.64 1.66 1avcA1 LEU 622 HG 0.01 0.00 -0.36 -0.04 1.64 1.24 1avcA1 LEU 622 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1avcA1 LEU 622 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.82 1avcA1 THR 623 H 0.14 0.47 -0.39 -0.55 8.28 7.95 1avcA1 THR 623 HA 0.06 0.02 0.47 -0.75 4.39 4.19 1avcA1 THR 623 HB 0.16 0.12 0.20 -0.04 4.32 4.76 1avcA1 THR 623 HG23 0.14 -0.03 -0.20 -0.04 1.22 1.09 1avcA1 ARG 624 H 0.13 0.63 0.00 -0.55 8.46 8.66 1avcA1 ARG 624 HA 0.35 0.02 0.37 -0.75 4.34 4.33 1avcA1 ARG 624 HB2 0.10 0.04 0.08 -0.04 1.90 2.08 1avcA1 ARG 624 HB3 0.10 0.04 0.11 -0.04 1.80 2.01 1avcA1 ARG 624 HG2 0.10 -0.01 -0.18 -0.04 1.67 1.53 1avcA1 ARG 624 HG3 -0.06 -0.00 -0.01 -0.04 1.67 1.56 1avcA1 ARG 624 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1avcA1 ARG 624 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1avcA1 ILE 625 H 0.08 0.61 -0.15 -0.55 8.25 8.24 1avcA1 ILE 625 HA -0.04 0.00 0.30 -0.75 4.18 3.69 1avcA1 ILE 625 HB 0.04 0.09 0.02 -0.04 1.89 2.00 1avcA1 ILE 625 HG12 0.25 -0.04 -0.05 -0.04 1.49 1.60 1avcA1 ILE 625 HG13 0.12 0.14 0.04 -0.04 1.21 1.47 1avcA1 ILE 625 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.72 1avcA1 ILE 625 HD13 0.17 0.00 -0.16 -0.04 0.88 0.85 1avcA1 MET 626 H -0.00 0.40 -0.27 -0.55 8.47 8.05 1avcA1 MET 626 HA -0.07 -0.00 0.33 -0.75 4.52 4.02 1avcA1 MET 626 HB2 -0.05 0.09 0.18 -0.04 2.15 2.33 1avcA1 MET 626 HB3 -0.09 -0.04 -0.03 -0.04 2.03 1.82 1avcA1 MET 626 HG2 -0.06 0.17 0.10 -0.04 2.63 2.80 1avcA1 MET 626 HG3 -0.12 -0.09 -0.01 -0.04 2.56 2.31 1avcA1 MET 626 HE3 -0.13 -0.02 -0.07 -0.04 2.10 1.84 1avcA1 VAL 627 H -0.01 0.54 -0.24 -0.55 8.24 7.98 1avcA1 VAL 627 HA -0.11 0.06 0.49 -0.75 4.13 3.81 1avcA1 VAL 627 HB -0.08 0.05 0.16 -0.04 2.12 2.20 1avcA1 VAL 627 HG13 -0.51 -0.00 -0.25 -0.04 0.97 0.16 1avcA1 VAL 627 HG23 -0.15 0.01 -0.01 -0.04 0.95 0.75 1avcA1 SER 628 H 0.11 0.56 0.09 -0.55 8.46 8.68 1avcA1 SER 628 HA 0.07 -0.01 0.34 -0.75 4.49 4.13 1avcA1 SER 628 HB2 0.06 -0.08 0.01 -0.04 3.95 3.90 1avcA1 SER 628 HB3 0.24 -0.01 0.10 -0.04 3.93 4.22 1avcA1 ARG 629 H -0.11 0.52 -0.42 -0.55 8.46 7.90 1avcA1 ARG 629 HA -0.10 0.10 0.93 -0.75 4.34 4.51 1avcA1 ARG 629 HB2 -0.20 0.13 -0.04 -0.04 1.90 1.75 1avcA1 ARG 629 HB3 -0.21 -0.20 0.06 -0.04 1.80 1.40 1avcA1 ARG 629 HG2 -0.41 0.16 0.00 -0.04 1.67 1.38 1avcA1 ARG 629 HG3 -1.02 -0.02 -0.06 -0.04 1.67 0.53 1avcA1 ARG 629 HD2 -0.23 0.03 -0.40 -0.04 3.22 2.58 1avcA1 ARG 629 HD3 -0.83 0.04 -0.14 -0.04 3.22 2.25 1avcA1 SER 630 H -0.08 0.63 -0.18 -0.55 8.46 8.28 1avcA1 SER 630 HA -0.07 -0.01 0.48 -0.75 4.49 4.14 1avcA1 SER 630 HB2 -0.08 -0.07 0.21 -0.04 3.95 3.97 1avcA1 SER 630 HB3 -0.09 0.42 0.39 -0.04 3.93 4.62 1avcA1 GLU 631 H -0.05 0.16 -0.38 -0.55 8.60 7.79 1avcA1 GLU 631 HA -0.04 0.20 1.08 -0.75 4.29 4.78 1avcA1 GLU 631 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 1avcA1 GLU 631 HB3 -0.03 -0.02 0.20 -0.04 1.99 2.11 1avcA1 GLU 631 HG2 -0.05 0.23 0.13 -0.04 2.34 2.61 1avcA1 GLU 631 HG3 -0.06 0.03 -0.20 -0.04 2.34 2.07 1avcA1 ILE 632 H -0.04 0.24 -0.11 -0.55 8.25 7.80 1avcA1 ILE 632 HA -0.00 0.24 0.95 -0.75 4.18 4.61 1avcA1 ILE 632 HB -0.03 -0.05 0.22 -0.04 1.89 1.99 1avcA1 ILE 632 HG12 0.00 0.02 0.00 -0.04 1.49 1.48 1avcA1 ILE 632 HG13 -0.01 -0.05 -0.10 -0.04 1.21 1.00 1avcA1 ILE 632 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1avcA1 ILE 632 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1avcA1 ASP 633 H -0.02 0.21 0.14 -0.55 8.40 8.18 1avcA1 ASP 633 HA 0.02 0.19 0.55 -0.75 4.63 4.63 1avcA1 ASP 633 HB2 0.07 -0.08 0.24 -0.04 2.71 2.90 1avcA1 ASP 633 HB3 0.05 0.11 -0.10 -0.04 2.70 2.72 1avcA1 LEU 634 H -0.02 0.25 0.14 -0.55 8.37 8.19 1avcA1 LEU 634 HA -0.02 0.01 0.39 -0.75 4.35 3.99 1avcA1 LEU 634 HB2 -0.06 0.14 -0.14 -0.04 1.64 1.54 1avcA1 LEU 634 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.64 1avcA1 LEU 634 HG -0.04 0.08 -0.14 -0.04 1.64 1.50 1avcA1 LEU 634 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 1avcA1 LEU 634 HD23 -0.07 0.04 -0.04 -0.04 0.89 0.77 1avcA1 LEU 635 H 0.00 0.44 -0.12 -0.55 8.37 8.14 1avcA1 LEU 635 HA 0.01 0.09 0.38 -0.75 4.35 4.08 1avcA1 LEU 635 HB2 0.00 0.23 -0.12 -0.04 1.64 1.71 1avcA1 LEU 635 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 1avcA1 LEU 635 HG 0.02 -0.07 -0.18 -0.04 1.64 1.36 1avcA1 LEU 635 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 1avcA1 LEU 635 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1avcA1 ASN 636 H 0.03 0.21 -0.22 -0.55 8.53 8.00 1avcA1 ASN 636 HA 0.05 0.06 0.41 -0.75 4.76 4.53 1avcA1 ASN 636 HB2 0.07 0.21 0.23 -0.04 2.88 3.35 1avcA1 ASN 636 HB3 0.07 -0.05 0.03 -0.04 2.79 2.80 1avcA1 ASN 636 HD21 0.04 0.29 -0.04 -0.04 7.03 7.27 1avcA1 ASN 636 HD22 0.05 -0.05 0.01 -0.04 7.74 7.70 1avcA1 ILE 637 H 0.07 0.52 -0.14 -0.55 8.25 8.16 1avcA1 ILE 637 HA 0.16 -0.00 0.33 -0.75 4.18 3.92 1avcA1 ILE 637 HB 0.07 0.18 0.13 -0.04 1.89 2.23 1avcA1 ILE 637 HG12 0.28 0.09 0.13 -0.04 1.49 1.95 1avcA1 ILE 637 HG13 0.14 0.12 0.09 -0.04 1.21 1.51 1avcA1 ILE 637 HG23 0.18 -0.01 -0.18 -0.04 0.93 0.87 1avcA1 ILE 637 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.68 1avcA1 ARG 638 H 0.06 0.53 -0.28 -0.55 8.46 8.21 1avcA1 ARG 638 HA 0.06 -0.05 0.40 -0.75 4.34 3.99 1avcA1 ARG 638 HB2 0.03 0.26 0.24 -0.04 1.90 2.38 1avcA1 ARG 638 HB3 0.04 -0.11 0.01 -0.04 1.80 1.70 1avcA1 ARG 638 HG2 -0.03 -0.20 0.05 -0.04 1.67 1.44 1avcA1 ARG 638 HG3 -0.02 0.10 0.03 -0.04 1.67 1.74 1avcA1 ARG 638 HD2 -0.01 0.14 -0.01 -0.04 3.22 3.29 1avcA1 ARG 638 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1avcA1 ARG 639 H 0.08 0.47 -0.27 -0.55 8.46 8.19 1avcA1 ARG 639 HA 0.09 0.01 0.55 -0.75 4.34 4.23 1avcA1 ARG 639 HB2 0.05 0.02 -0.01 -0.04 1.90 1.92 1avcA1 ARG 639 HB3 0.04 -0.05 0.05 -0.04 1.80 1.81 1avcA1 ARG 639 HG2 0.05 0.26 0.22 -0.04 1.67 2.16 1avcA1 ARG 639 HG3 0.05 -0.02 0.14 -0.04 1.67 1.80 1avcA1 ARG 639 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1avcA1 ARG 639 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1avcA1 GLU 640 H 0.11 0.52 -0.01 -0.55 8.60 8.67 1avcA1 GLU 640 HA 0.04 0.01 0.35 -0.75 4.29 3.93 1avcA1 GLU 640 HB2 0.14 0.12 -0.02 -0.04 2.09 2.29 1avcA1 GLU 640 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 1avcA1 GLU 640 HG2 0.06 0.07 0.03 -0.04 2.34 2.46 1avcA1 GLU 640 HG3 0.09 -0.10 -0.22 -0.04 2.34 2.07 1avcA1 PHE 641 H 0.29 0.34 -0.62 -0.55 8.34 7.80 1avcA1 PHE 641 HA 0.30 0.07 0.43 -0.75 4.62 4.67 1avcA1 PHE 641 HB2 0.13 0.15 0.09 -0.04 3.15 3.47 1avcA1 PHE 641 HB3 0.12 0.05 0.11 -0.04 3.06 3.29 1avcA1 PHE 641 HD2 0.14 0.07 -0.14 -0.04 7.28 7.31 1avcA1 PHE 641 HE2 0.08 0.00 -0.23 -0.04 7.38 7.19 1avcA1 PHE 641 HZ 0.04 0.03 -0.12 -0.04 7.32 7.23 1avcA1 ILE 642 H 0.28 0.41 -0.04 -0.55 8.25 8.34 1avcA1 ILE 642 HA 0.26 0.05 0.29 -0.75 4.18 4.02 1avcA1 ILE 642 HB 0.18 -0.03 0.00 -0.04 1.89 2.00 1avcA1 ILE 642 HG12 0.07 0.03 -0.22 -0.04 1.49 1.33 1avcA1 ILE 642 HG13 0.11 -0.11 -0.12 -0.04 1.21 1.06 1avcA1 ILE 642 HG23 0.09 0.04 0.09 -0.04 0.93 1.11 1avcA1 ILE 642 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.78 1avcA1 GLU 643 H 0.07 0.65 -0.15 -0.55 8.60 8.62 1avcA1 GLU 643 HA 0.00 0.00 0.38 -0.75 4.29 3.92 1avcA1 GLU 643 HB2 -0.01 0.08 0.04 -0.04 2.09 2.15 1avcA1 GLU 643 HB3 -0.04 -0.03 -0.07 -0.04 1.99 1.82 1avcA1 GLU 643 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 1avcA1 GLU 643 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 1avcA1 LYS 644 H -0.11 0.34 -0.33 -0.55 8.42 7.76 1avcA1 LYS 644 HA -0.25 0.10 0.61 -0.75 4.32 4.02 1avcA1 LYS 644 HB2 -0.32 -0.07 0.04 -0.04 1.87 1.48 1avcA1 LYS 644 HB3 -0.49 0.22 0.12 -0.04 1.79 1.61 1avcA1 LYS 644 HG2 -2.11 0.02 -0.25 -0.04 1.46 -0.92 1avcA1 LYS 644 HG3 -0.70 -0.04 0.04 -0.04 1.46 0.72 1avcA1 LYS 644 HD2 -0.35 -0.02 -0.02 -0.04 1.69 1.26 1avcA1 LYS 644 HD3 -0.41 -0.01 -0.06 -0.04 1.68 1.16 1avcA1 LYS 644 HE2 -0.61 -0.02 -0.05 -0.04 2.99 2.27 1avcA1 LYS 644 HE3 -0.42 0.01 -0.02 -0.04 2.99 2.52 1avcA1 TYR 645 H -0.09 0.32 -0.20 -0.55 8.29 7.77 1avcA1 TYR 645 HA -0.11 0.22 0.89 -0.75 4.56 4.81 1avcA1 TYR 645 HB2 -0.35 0.12 0.02 -0.04 3.06 2.81 1avcA1 TYR 645 HB3 -0.17 -0.03 0.07 -0.04 2.98 2.80 1avcA1 TYR 645 HD2 -0.80 0.10 0.01 -0.04 7.15 6.42 1avcA1 TYR 645 HE2 -0.47 -0.04 -0.14 -0.04 6.85 6.16 1avcA1 ASP 646 H 0.02 0.27 -0.24 -0.55 8.40 7.90 1avcA1 ASP 646 HA 0.06 0.08 0.32 -0.75 4.63 4.34 1avcA1 ASP 646 HB2 0.05 0.16 -0.30 -0.04 2.71 2.58 1avcA1 ASP 646 HB3 0.05 -0.10 0.18 -0.04 2.70 2.78 1avcA1 LYS 647 H 0.19 0.17 -0.22 -0.55 8.42 8.00 1avcA1 LYS 647 HA 0.13 -0.06 0.45 -0.75 4.32 4.08 1avcA1 LYS 647 HB2 0.17 -0.10 -0.03 -0.04 1.87 1.87 1avcA1 LYS 647 HB3 0.14 0.24 -0.10 -0.04 1.79 2.03 1avcA1 LYS 647 HG2 0.24 0.32 -0.21 -0.04 1.46 1.77 1avcA1 LYS 647 HG3 0.39 -0.11 -0.15 -0.04 1.46 1.54 1avcA1 LYS 647 HD2 0.33 0.00 -0.13 -0.04 1.69 1.86 1avcA1 LYS 647 HD3 0.29 -0.07 -0.22 -0.04 1.68 1.64 1avcA1 LYS 647 HE2 0.14 0.09 -0.10 -0.04 2.99 3.09 1avcA1 LYS 647 HE3 0.12 0.02 -0.09 -0.04 2.99 2.99 1avcA1 SER 648 H 0.12 0.10 0.09 -0.55 8.46 8.23 1avcA1 SER 648 HA 0.16 0.14 0.44 -0.75 4.49 4.48 1avcA1 SER 648 HB2 0.07 0.06 0.13 -0.04 3.95 4.17 1avcA1 SER 648 HB3 0.07 0.08 0.14 -0.04 3.93 4.18 1avcA1 LEU 649 H -0.04 0.25 0.18 -0.55 8.37 8.21 1avcA1 LEU 649 HA -0.60 0.15 0.35 -0.75 4.35 3.49 1avcA1 LEU 649 HB2 -0.40 0.06 0.13 -0.04 1.64 1.39 1avcA1 LEU 649 HB3 -0.17 0.05 0.02 -0.04 1.64 1.49 1avcA1 LEU 649 HG -0.29 -0.04 -0.08 -0.04 1.64 1.18 1avcA1 LEU 649 HD13 -0.98 0.01 -0.05 -0.04 0.93 -0.13 1avcA1 LEU 649 HD23 -0.18 0.02 -0.08 -0.04 0.89 0.61 1avcA1 HIS 650 H 0.08 0.06 -0.29 -0.55 8.41 7.71 1avcA1 HIS 650 HA -0.07 0.11 0.32 -0.75 4.63 4.24 1avcA1 HIS 650 HB2 -0.03 0.04 0.06 -0.04 3.26 3.30 1avcA1 HIS 650 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 1avcA1 HIS 650 HD2 -0.04 0.24 -0.03 -0.04 6.97 7.10 1avcA1 HIS 650 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1avcA1 GLN 651 H 0.12 0.07 -0.19 -0.55 8.47 7.92 1avcA1 GLN 651 HA 0.05 0.05 0.34 -0.75 4.36 4.05 1avcA1 GLN 651 HB2 0.09 0.09 0.01 -0.04 2.15 2.30 1avcA1 GLN 651 HB3 0.06 0.07 -0.02 -0.04 2.02 2.09 1avcA1 GLN 651 HG2 0.06 0.05 0.01 -0.04 2.40 2.48 1avcA1 GLN 651 HG3 0.10 -0.10 0.01 -0.04 2.39 2.36 1avcA1 GLN 651 HE21 0.04 -0.00 0.03 -0.04 6.97 7.00 1avcA1 GLN 651 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 1avcA1 ALA 652 H 0.03 0.41 -0.43 -0.55 8.40 7.86 1avcA1 ALA 652 HA 0.05 0.07 0.32 -0.75 4.34 4.03 1avcA1 ALA 652 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 1avcA1 ILE 653 H -0.11 0.72 -0.09 -0.55 8.25 8.22 1avcA1 ILE 653 HA -0.08 0.01 0.49 -0.75 4.18 3.85 1avcA1 ILE 653 HB -0.19 0.08 0.08 -0.04 1.89 1.81 1avcA1 ILE 653 HG12 -0.15 -0.05 -0.04 -0.04 1.49 1.20 1avcA1 ILE 653 HG13 -0.18 0.25 0.07 -0.04 1.21 1.31 1avcA1 ILE 653 HG23 -0.18 -0.04 -0.12 -0.04 0.93 0.55 1avcA1 ILE 653 HD13 -0.19 -0.03 -0.14 -0.04 0.88 0.48 1avcA1 GLU 654 H -0.10 0.79 0.01 -0.55 8.60 8.74 1avcA1 GLU 654 HA -0.08 -0.06 0.29 -0.75 4.29 3.67 1avcA1 GLU 654 HB2 -0.06 0.20 0.06 -0.04 2.09 2.25 1avcA1 GLU 654 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 1avcA1 GLU 654 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1avcA1 GLU 654 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.21 1avcA1 GLY 655 H -0.02 0.34 -0.63 -0.55 8.43 7.57 1avcA1 GLY 655 HA2 -0.01 0.01 0.56 -0.51 4.01 4.06 1avcA1 GLY 655 HA3 -0.00 0.02 0.26 -0.51 4.01 3.77 1avcA1 ASP 656 H -0.02 0.21 -0.08 -0.55 8.40 7.96 1avcA1 ASP 656 HA -0.01 0.15 0.76 -0.75 4.63 4.77 1avcA1 ASP 656 HB2 -0.02 0.08 0.24 -0.04 2.71 2.97 1avcA1 ASP 656 HB3 0.01 -0.17 -0.03 -0.04 2.70 2.47 1avcA1 THR 657 H -0.01 0.34 0.15 -0.55 8.28 8.22 1avcA1 THR 657 HA 0.11 0.07 0.61 -0.75 4.39 4.42 1avcA1 THR 657 HB 0.23 -0.20 -0.05 -0.04 4.32 4.25 1avcA1 THR 657 HG23 0.09 0.00 -0.06 -0.04 1.22 1.22 1avcA1 SER 658 H 0.12 0.13 0.17 -0.55 8.46 8.33 1avcA1 SER 658 HA 0.00 0.18 0.46 -0.75 4.49 4.38 1avcA1 SER 658 HB2 0.01 0.19 -0.42 -0.04 3.95 3.69 1avcA1 SER 658 HB3 0.01 -0.08 -0.07 -0.04 3.93 3.74 1avcA1 GLY 659 H -0.02 0.26 0.14 -0.55 8.43 8.26 1avcA1 GLY 659 HA2 -0.10 0.13 0.37 -0.51 4.01 3.89 1avcA1 GLY 659 HA3 -0.04 0.05 0.58 -0.51 4.01 4.09 1avcA1 HIS 660 H 0.01 0.19 0.26 -0.55 8.41 8.33 1avcA1 HIS 660 HA 0.02 0.17 0.64 -0.75 4.63 4.70 1avcA1 HIS 660 HB2 0.04 0.01 0.17 -0.04 3.26 3.45 1avcA1 HIS 660 HB3 0.04 0.04 0.02 -0.04 3.20 3.26 1avcA1 HIS 660 HD2 0.01 0.04 -0.03 -0.04 6.97 6.95 1avcA1 HIS 660 HE1 0.01 0.06 0.06 -0.04 7.75 7.84 1avcA1 PHE 661 H 0.24 0.20 0.08 -0.55 8.34 8.30 1avcA1 PHE 661 HA 0.01 0.07 0.40 -0.75 4.62 4.36 1avcA1 PHE 661 HB2 0.01 -0.09 0.14 -0.04 3.15 3.16 1avcA1 PHE 661 HB3 -0.01 0.14 0.10 -0.04 3.06 3.25 1avcA1 PHE 661 HD2 -0.01 -0.02 -0.13 -0.04 7.28 7.08 1avcA1 PHE 661 HE2 -0.02 0.08 -0.08 -0.04 7.38 7.33 1avcA1 PHE 661 HZ -0.01 0.11 -0.01 -0.04 7.32 7.38 1avcA1 LEU 662 H 0.06 0.17 -0.70 -0.55 8.37 7.36 1avcA1 LEU 662 HA -0.20 0.12 0.30 -0.75 4.35 3.81 1avcA1 LEU 662 HB2 -0.02 0.04 -0.60 -0.04 1.64 1.02 1avcA1 LEU 662 HB3 -0.01 -0.05 -0.34 -0.04 1.64 1.20 1avcA1 LEU 662 HG -0.08 -0.03 -0.51 -0.04 1.64 0.98 1avcA1 LEU 662 HD13 -0.11 0.07 -0.22 -0.04 0.93 0.62 1avcA1 LEU 662 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.81 1avcA1 LYS 663 H 0.01 0.18 -0.36 -0.55 8.42 7.69 1avcA1 LYS 663 HA -0.02 0.08 0.30 -0.75 4.32 3.93 1avcA1 LYS 663 HB2 0.08 0.09 0.17 -0.04 1.87 2.17 1avcA1 LYS 663 HB3 0.07 0.03 0.03 -0.04 1.79 1.87 1avcA1 LYS 663 HG2 0.04 0.03 -0.02 -0.04 1.46 1.46 1avcA1 LYS 663 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1avcA1 LYS 663 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.69 1avcA1 LYS 663 HD3 0.14 -0.06 -0.03 -0.04 1.68 1.69 1avcA1 LYS 663 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.86 1avcA1 LYS 663 HE3 0.05 0.03 -0.20 -0.04 2.99 2.84 1avcA1 ALA 664 H -0.03 0.51 -0.17 -0.55 8.40 8.17 1avcA1 ALA 664 HA -0.07 0.08 0.35 -0.75 4.34 3.95 1avcA1 ALA 664 HB3 -0.06 0.00 0.03 -0.04 1.41 1.35 1avcA1 LEU 665 H -0.26 0.38 -0.31 -0.55 8.37 7.63 1avcA1 LEU 665 HA -0.23 0.04 0.37 -0.75 4.35 3.78 1avcA1 LEU 665 HB2 -0.49 0.29 0.19 -0.04 1.64 1.58 1avcA1 LEU 665 HB3 -0.30 0.02 -0.06 -0.04 1.64 1.26 1avcA1 LEU 665 HG -0.28 0.01 -0.06 -0.04 1.64 1.27 1avcA1 LEU 665 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 1avcA1 LEU 665 HD23 -0.92 -0.00 -0.09 -0.04 0.89 -0.17 1avcA1 LEU 666 H -0.18 0.65 -0.19 -0.55 8.37 8.10 1avcA1 LEU 666 HA -0.21 -0.02 0.34 -0.75 4.35 3.70 1avcA1 LEU 666 HB2 -0.12 0.14 0.04 -0.04 1.64 1.66 1avcA1 LEU 666 HB3 -0.17 -0.08 0.02 -0.04 1.64 1.37 1avcA1 LEU 666 HG -0.23 0.15 -0.01 -0.04 1.64 1.51 1avcA1 LEU 666 HD13 -0.22 -0.02 -0.08 -0.04 0.93 0.57 1avcA1 LEU 666 HD23 -0.67 -0.02 -0.01 -0.04 0.89 0.15 1avcA1 ALA 667 H -0.12 0.25 -0.82 -0.55 8.40 7.16 1avcA1 ALA 667 HA -0.04 0.01 0.47 -0.75 4.34 4.01 1avcA1 ALA 667 HB3 -0.22 0.07 0.03 -0.04 1.41 1.26 1avcA1 ILE 668 H -0.15 0.32 -0.05 -0.55 8.25 7.83 1avcA1 ILE 668 HA -0.14 0.13 0.47 -0.75 4.18 3.88 1avcA1 ILE 668 HB -0.13 0.06 0.15 -0.04 1.89 1.93 1avcA1 ILE 668 HG12 -0.13 -0.02 0.01 -0.04 1.49 1.31 1avcA1 ILE 668 HG13 -0.16 0.02 0.03 -0.04 1.21 1.06 1avcA1 ILE 668 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1avcA1 ILE 668 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.58 1avcA1 CYS 669 H -0.10 0.42 -0.12 -0.55 8.50 8.16 1avcA1 CYS 669 HA -0.06 -0.04 0.26 -0.75 4.58 3.98 1avcA1 CYS 669 HB2 -0.11 0.02 0.02 -0.04 2.97 2.86 1avcA1 CYS 669 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 1avcA1 GLY 670 H -0.01 0.22 -0.58 -0.55 8.43 7.51 1avcA1 GLY 670 HA2 0.02 0.02 0.23 -0.51 4.01 3.77 1avcA1 GLY 670 HA3 -0.00 0.14 0.37 -0.51 4.01 4.00 1avcA1 GLY 671 H 0.12 0.11 -0.14 -0.55 8.43 7.97 1avcA1 GLY 671 HA2 -0.09 0.00 0.13 -0.51 4.01 3.54 1avcA1 GLY 671 HA3 -0.03 0.24 0.55 -0.51 4.01 4.27