============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 8 0.840 3.328 -27.077 20.518 -99.200 -91.000 PHE 10 1.000 -1.392 -20.970 27.752 -99.200 -91.000 PHE 22 1.000 2.366 -10.469 33.172 -99.200 -91.000 PHE 28 1.000 -14.405 -13.559 19.085 -99.200 -91.000 TYR 37 0.840 -6.791 -21.234 35.301 -99.200 -91.000 TRP 44 1.040 -5.726 -14.649 33.350 -99.200 -91.000 TRP6 44 1.020 -4.822 -14.160 31.216 -99.200 -91.000 TYR 55 0.840 2.258 0.864 30.174 -99.200 -91.000 TYR 60 0.840 7.380 -13.117 33.744 -99.200 -91.000 PHE 73 1.000 -11.116 -9.310 15.630 -99.200 -91.000 TYR 88 0.840 9.779 -2.485 16.547 -99.200 -91.000 HIS 91 0.900 16.067 -3.191 20.089 -99.200 -91.000 HIS 96 0.900 -0.972 -8.299 21.754 -99.200 -91.000 HIS 105 0.900 -20.090 -7.188 21.318 -99.200 -91.000 HIS 106 0.900 -15.984 -7.248 21.198 -99.200 -91.000 PHE 113 1.000 -14.003 -10.570 11.131 -99.200 -91.000 PHE 116 1.000 -9.472 -4.410 15.006 -99.200 -91.000 HIS 117 0.900 -1.899 -10.166 10.942 -99.200 -91.000 TYR 148 0.840 15.674 -16.478 24.747 -99.200 -91.000 TYR 155 0.840 -1.382 -9.507 16.074 -99.200 -91.000 HIS 216 0.900 19.495 -8.008 21.641 -99.200 -91.000 PHE 231 1.000 40.976 -1.122 27.699 -99.200 -91.000 PHE 234 1.000 33.284 6.307 32.856 -99.200 -91.000 HIS 247 0.900 35.093 -4.288 38.061 -99.200 -91.000 TYR 250 0.840 29.775 2.338 37.698 -99.200 -91.000 TYR 254 0.840 28.912 10.761 28.525 -99.200 -91.000 PHE 290 1.000 31.897 -4.280 20.748 -99.200 -91.000 HIS 291 0.900 24.722 -0.453 17.425 -99.200 -91.000 HIS 294 0.900 24.073 -1.679 13.424 -99.200 -91.000 PHE 302 1.000 33.047 -2.843 9.394 -99.200 -91.000 PHE 309 1.000 27.724 -15.640 16.126 -99.200 -91.000 TYR 325 0.840 44.451 1.146 30.391 -99.200 -91.000 TRP 350 1.040 19.739 14.620 52.537 -99.200 -91.000 TRP6 350 1.020 18.302 12.887 53.201 -99.200 -91.000 TRP 352 1.040 16.639 11.590 43.299 -99.200 -91.000 TRP6 352 1.020 15.270 9.671 43.097 -99.200 -91.000 PHE 358 1.000 15.049 0.847 51.054 -99.200 -91.000 PHE 374 1.000 15.753 14.059 33.370 -99.200 -91.000 PHE 381 1.000 20.988 1.260 40.714 -99.200 -91.000 TYR 386 0.840 17.285 -5.631 34.970 -99.200 -91.000 TRP 393 1.040 6.882 3.956 24.258 -99.200 -91.000 TRP6 393 1.020 6.640 4.555 21.989 -99.200 -91.000 PHE 398 1.000 7.801 0.400 31.544 -99.200 -91.000 PHE 408 1.000 2.392 -11.814 38.974 -99.200 -91.000 PHE 422 1.000 12.595 5.518 44.846 -99.200 -91.000 TRP 441 1.040 -1.837 -13.141 41.133 -99.200 -91.000 TRP6 441 1.020 -1.690 -15.487 41.144 -99.200 -91.000 TYR 446 0.840 10.452 -2.353 50.379 -99.200 -91.000 PHE 448 1.000 10.483 4.052 48.848 -99.200 -91.000 TYR 455 0.840 0.919 15.921 34.823 -99.200 -91.000 HIS 462 0.900 5.325 25.826 27.384 -99.200 -91.000 TYR 468 0.840 -0.245 23.114 29.921 -99.200 -91.000 TRP 474 1.040 -6.269 10.854 42.715 -99.200 -91.000 TRP6 474 1.020 -5.650 8.975 41.424 -99.200 -91.000 HIS 476 0.900 -0.648 10.331 46.195 -99.200 -91.000 PHE 483 1.000 -6.857 0.241 43.922 -99.200 -91.000 TYR 488 0.840 -2.936 -1.899 54.510 -99.200 -91.000 HIS 491 0.900 5.736 2.982 57.054 -99.200 -91.000 TRP 499 1.040 15.524 8.509 53.027 -99.200 -91.000 TRP6 499 1.020 14.102 8.091 51.194 -99.200 -91.000 PHE 508 1.000 10.654 0.878 54.766 -99.200 -91.000 PHE 524 1.000 7.496 25.601 40.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pvdA1 SER 2 HA 0.01 -0.04 0.21 -0.75 4.49 3.92 1pvdA1 SER 2 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 1pvdA1 SER 2 HB3 0.02 -0.03 -0.12 -0.04 3.93 3.75 1pvdA1 GLU 3 H 0.01 0.33 0.21 -0.55 8.60 8.60 1pvdA1 GLU 3 HA 0.01 -0.01 0.88 -0.75 4.29 4.42 1pvdA1 GLU 3 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 1pvdA1 GLU 3 HB3 -0.00 -0.01 -0.11 -0.04 1.99 1.82 1pvdA1 GLU 3 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.13 1pvdA1 GLU 3 HG3 0.00 -0.00 -0.20 -0.04 2.34 2.11 1pvdA1 ILE 4 H 0.02 0.91 0.36 -0.55 8.25 9.00 1pvdA1 ILE 4 HA 0.03 0.23 0.94 -0.75 4.18 4.62 1pvdA1 ILE 4 HB 0.06 -0.05 0.07 -0.04 1.89 1.93 1pvdA1 ILE 4 HG12 0.09 -0.04 -0.11 -0.04 1.49 1.39 1pvdA1 ILE 4 HG13 0.12 0.02 -0.26 -0.04 1.21 1.05 1pvdA1 ILE 4 HG23 0.04 0.02 -0.11 -0.04 0.93 0.83 1pvdA1 ILE 4 HD13 0.11 0.00 -0.14 -0.04 0.88 0.81 1pvdA1 THR 5 H 0.04 0.15 0.11 -0.55 8.28 8.03 1pvdA1 THR 5 HA 0.01 0.20 0.32 -0.75 4.39 4.17 1pvdA1 THR 5 HB 0.03 0.21 0.14 -0.04 4.32 4.66 1pvdA1 THR 5 HG23 0.02 0.04 -0.07 -0.04 1.22 1.16 1pvdA1 LEU 6 H 0.00 0.62 0.20 -0.55 8.37 8.64 1pvdA1 LEU 6 HA -0.02 0.05 0.34 -0.75 4.35 3.98 1pvdA1 LEU 6 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 1pvdA1 LEU 6 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.64 1pvdA1 LEU 6 HG -0.03 -0.03 -0.20 -0.04 1.64 1.34 1pvdA1 LEU 6 HD13 -0.13 -0.00 -0.04 -0.04 0.93 0.71 1pvdA1 LEU 6 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.62 1pvdA1 GLY 7 H 0.02 0.47 -0.01 -0.55 8.43 8.36 1pvdA1 GLY 7 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1pvdA1 GLY 7 HA3 0.05 0.10 0.27 -0.51 4.01 3.92 1pvdA1 LYS 8 H 0.08 0.08 -0.34 -0.55 8.42 7.69 1pvdA1 LYS 8 HA 0.24 0.16 0.52 -0.75 4.32 4.49 1pvdA1 LYS 8 HB2 0.08 -0.04 0.06 -0.04 1.87 1.92 1pvdA1 LYS 8 HB3 0.08 0.03 0.02 -0.04 1.79 1.88 1pvdA1 LYS 8 HG2 0.07 0.02 -0.19 -0.04 1.46 1.31 1pvdA1 LYS 8 HG3 0.08 0.12 -0.03 -0.04 1.46 1.59 1pvdA1 LYS 8 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 1pvdA1 LYS 8 HD3 0.05 -0.16 0.02 -0.04 1.68 1.54 1pvdA1 LYS 8 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1pvdA1 LYS 8 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 1pvdA1 TYR 9 H 0.16 0.47 -0.18 -0.55 8.29 8.19 1pvdA1 TYR 9 HA -0.01 0.04 0.37 -0.75 4.56 4.21 1pvdA1 TYR 9 HB2 -0.02 0.05 -0.00 -0.04 3.06 3.05 1pvdA1 TYR 9 HB3 -0.04 0.20 0.14 -0.04 2.98 3.23 1pvdA1 TYR 9 HD2 -0.04 0.01 -0.16 -0.04 7.15 6.93 1pvdA1 TYR 9 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 1pvdA1 LEU 10 H 0.00 0.41 -0.26 -0.55 8.37 7.97 1pvdA1 LEU 10 HA -0.14 -0.00 0.29 -0.75 4.35 3.73 1pvdA1 LEU 10 HB2 -0.22 -0.04 0.03 -0.04 1.64 1.37 1pvdA1 LEU 10 HB3 -0.65 0.20 0.03 -0.04 1.64 1.17 1pvdA1 LEU 10 HG -0.65 0.06 -0.48 -0.04 1.64 0.53 1pvdA1 LEU 10 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 1pvdA1 LEU 10 HD23 -0.48 -0.02 -0.10 -0.04 0.89 0.25 1pvdA1 PHE 11 H -0.20 0.23 -0.34 -0.55 8.34 7.47 1pvdA1 PHE 11 HA -0.07 0.02 0.41 -0.75 4.62 4.23 1pvdA1 PHE 11 HB2 -0.06 0.09 -0.03 -0.04 3.15 3.10 1pvdA1 PHE 11 HB3 -0.07 0.06 -0.06 -0.04 3.06 2.95 1pvdA1 PHE 11 HD2 -0.06 0.05 -0.09 -0.04 7.28 7.14 1pvdA1 PHE 11 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.24 1pvdA1 PHE 11 HZ -0.10 -0.12 -0.19 -0.04 7.32 6.88 1pvdA1 GLU 12 H -0.04 0.40 -0.25 -0.55 8.60 8.17 1pvdA1 GLU 12 HA -0.02 0.10 0.53 -0.75 4.29 4.15 1pvdA1 GLU 12 HB2 -0.15 0.01 0.11 -0.04 2.09 2.03 1pvdA1 GLU 12 HB3 -0.08 -0.00 -0.01 -0.04 1.99 1.86 1pvdA1 GLU 12 HG2 0.02 0.15 -0.05 -0.04 2.34 2.42 1pvdA1 GLU 12 HG3 -0.01 -0.09 -0.06 -0.04 2.34 2.14 1pvdA1 ARG 13 H -0.29 0.51 -0.10 -0.55 8.46 8.03 1pvdA1 ARG 13 HA -0.18 0.05 0.45 -0.75 4.34 3.91 1pvdA1 ARG 13 HB2 -0.26 0.10 0.15 -0.04 1.90 1.85 1pvdA1 ARG 13 HB3 -0.14 -0.01 -0.06 -0.04 1.80 1.54 1pvdA1 ARG 13 HG2 -0.78 0.02 -0.03 -0.04 1.67 0.84 1pvdA1 ARG 13 HG3 -0.22 -0.08 -0.08 -0.04 1.67 1.25 1pvdA1 ARG 13 HD2 -0.13 -0.01 -0.01 -0.04 3.22 3.04 1pvdA1 ARG 13 HD3 -0.23 0.04 -0.03 -0.04 3.22 2.95 1pvdA1 LEU 14 H -0.10 0.61 -0.04 -0.55 8.37 8.29 1pvdA1 LEU 14 HA -0.04 -0.03 0.22 -0.75 4.35 3.75 1pvdA1 LEU 14 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 1pvdA1 LEU 14 HB3 0.03 0.18 -0.16 -0.04 1.64 1.66 1pvdA1 LEU 14 HG 0.02 0.00 -0.12 -0.04 1.64 1.49 1pvdA1 LEU 14 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1pvdA1 LEU 14 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.62 1pvdA1 LYS 15 H -0.02 0.30 -0.52 -0.55 8.42 7.62 1pvdA1 LYS 15 HA -0.01 0.04 0.49 -0.75 4.32 4.09 1pvdA1 LYS 15 HB2 -0.01 0.00 0.07 -0.04 1.87 1.89 1pvdA1 LYS 15 HB3 0.00 0.23 0.18 -0.04 1.79 2.16 1pvdA1 LYS 15 HG2 -0.03 0.12 0.12 -0.04 1.46 1.64 1pvdA1 LYS 15 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 1pvdA1 LYS 15 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1pvdA1 LYS 15 HD3 -0.01 -0.14 0.01 -0.04 1.68 1.51 1pvdA1 LYS 15 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1pvdA1 LYS 15 HE3 -0.01 0.40 0.08 -0.04 2.99 3.41 1pvdA1 GLN 16 H -0.06 0.47 -0.12 -0.55 8.47 8.22 1pvdA1 GLN 16 HA -0.05 -0.01 0.42 -0.75 4.36 3.96 1pvdA1 GLN 16 HB2 -0.09 0.10 0.27 -0.04 2.15 2.40 1pvdA1 GLN 16 HB3 -0.07 -0.10 0.08 -0.04 2.02 1.89 1pvdA1 GLN 16 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.30 1pvdA1 GLN 16 HG3 -0.07 0.18 0.06 -0.04 2.39 2.52 1pvdA1 GLN 16 HE21 -0.05 0.53 0.09 -0.04 6.97 7.50 1pvdA1 GLN 16 HE22 -0.04 -0.10 -0.03 -0.04 7.69 7.47 1pvdA1 VAL 17 H -0.07 0.34 -0.33 -0.55 8.24 7.63 1pvdA1 VAL 17 HA -0.15 0.15 0.72 -0.75 4.13 4.10 1pvdA1 VAL 17 HB -0.24 0.01 0.08 -0.04 2.12 1.93 1pvdA1 VAL 17 HG13 -0.17 -0.02 -0.14 -0.04 0.97 0.60 1pvdA1 VAL 17 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 1pvdA1 ASN 18 H -0.04 0.36 -0.74 -0.55 8.53 7.57 1pvdA1 ASN 18 HA 0.00 0.09 0.29 -0.75 4.76 4.38 1pvdA1 ASN 18 HB2 0.00 -0.06 0.13 -0.04 2.88 2.91 1pvdA1 ASN 18 HB3 -0.02 0.04 0.03 -0.04 2.79 2.80 1pvdA1 ASN 18 HD21 -0.00 0.07 0.05 -0.04 7.03 7.11 1pvdA1 ASN 18 HD22 0.01 -0.06 0.17 -0.04 7.74 7.82 1pvdA1 VAL 19 H 0.02 0.62 -0.11 -0.55 8.24 8.22 1pvdA1 VAL 19 HA 0.25 0.10 0.69 -0.75 4.13 4.42 1pvdA1 VAL 19 HB 0.02 -0.08 -0.09 -0.04 2.12 1.93 1pvdA1 VAL 19 HG13 -0.08 -0.05 -0.14 -0.04 0.97 0.65 1pvdA1 VAL 19 HG23 0.10 0.06 -0.30 -0.04 0.95 0.76 1pvdA1 ASN 20 H 0.13 0.16 0.10 -0.55 8.53 8.37 1pvdA1 ASN 20 HA -0.07 0.18 0.78 -0.75 4.76 4.90 1pvdA1 ASN 20 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 1pvdA1 ASN 20 HB3 -0.06 0.34 0.15 -0.04 2.79 3.19 1pvdA1 ASN 20 HD21 -0.00 0.02 -0.14 -0.04 7.03 6.86 1pvdA1 ASN 20 HD22 -0.02 0.00 -0.16 -0.04 7.74 7.52 1pvdA1 THR 21 H -0.37 0.10 0.10 -0.55 8.28 7.57 1pvdA1 THR 21 HA -0.60 0.27 0.93 -0.75 4.39 4.24 1pvdA1 THR 21 HB -1.03 -0.04 0.03 -0.04 4.32 3.24 1pvdA1 THR 21 HG23 -1.82 -0.02 -0.18 -0.04 1.22 -0.83 1pvdA1 VAL 22 H -0.58 0.62 0.35 -0.55 8.24 8.08 1pvdA1 VAL 22 HA -0.33 0.17 0.78 -0.75 4.13 4.00 1pvdA1 VAL 22 HB 0.04 -0.00 0.10 -0.04 2.12 2.22 1pvdA1 VAL 22 HG13 0.36 -0.01 -0.13 -0.04 0.97 1.14 1pvdA1 VAL 22 HG23 0.01 0.02 -0.26 -0.04 0.95 0.68 1pvdA1 PHE 23 H -0.13 0.51 0.35 -0.55 8.34 8.51 1pvdA1 PHE 23 HA -0.59 0.04 0.78 -0.75 4.62 4.10 1pvdA1 PHE 23 HB2 -0.16 0.08 0.20 -0.04 3.15 3.23 1pvdA1 PHE 23 HB3 -0.19 -0.13 0.13 -0.04 3.06 2.83 1pvdA1 PHE 23 HD2 -0.22 0.01 0.05 -0.04 7.28 7.08 1pvdA1 PHE 23 HE2 -0.31 0.08 -0.12 -0.04 7.38 6.99 1pvdA1 PHE 23 HZ -0.06 0.12 -0.12 -0.04 7.32 7.22 1pvdA1 GLY 24 H -0.20 0.09 0.22 -0.55 8.43 7.99 1pvdA1 GLY 24 HA2 0.05 -0.08 0.26 -0.51 4.01 3.73 1pvdA1 GLY 24 HA3 0.20 0.51 1.00 -0.51 4.01 5.21 1pvdA1 LEU 25 H 0.30 0.35 0.28 -0.55 8.37 8.76 1pvdA1 LEU 25 HA 0.43 0.21 0.79 -0.75 4.35 5.02 1pvdA1 LEU 25 HB2 0.12 -0.19 -0.02 -0.04 1.64 1.50 1pvdA1 LEU 25 HB3 0.14 0.18 -0.04 -0.04 1.64 1.87 1pvdA1 LEU 25 HG 0.13 0.21 0.00 -0.04 1.64 1.93 1pvdA1 LEU 25 HD13 0.03 -0.07 -0.58 -0.04 0.93 0.28 1pvdA1 LEU 25 HD23 0.07 0.03 -0.11 -0.04 0.89 0.83 1pvdA1 PRO 26 HA 0.01 0.04 0.34 -0.51 4.44 4.32 1pvdA1 PRO 26 HB2 0.02 0.01 -0.05 -0.04 2.28 2.21 1pvdA1 PRO 26 HB3 -0.04 0.07 0.03 -0.04 2.02 2.05 1pvdA1 PRO 26 HG2 0.11 0.02 0.02 -0.04 2.03 2.14 1pvdA1 PRO 26 HG3 0.15 0.12 0.03 -0.04 2.03 2.29 1pvdA1 PRO 26 HD2 0.26 0.14 0.20 -0.04 3.68 4.24 1pvdA1 PRO 26 HD3 0.57 0.18 0.10 -0.04 3.65 4.46 1pvdA1 GLY 27 H -0.01 0.22 0.19 -0.55 8.43 8.29 1pvdA1 GLY 27 HA2 -0.01 0.18 0.44 -0.51 4.01 4.11 1pvdA1 GLY 27 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 1pvdA1 ASP 28 H -0.09 0.22 0.15 -0.55 8.40 8.14 1pvdA1 ASP 28 HA -0.21 0.12 0.33 -0.75 4.63 4.11 1pvdA1 ASP 28 HB2 -0.40 -0.01 0.09 -0.04 2.71 2.34 1pvdA1 ASP 28 HB3 -0.75 0.07 0.04 -0.04 2.70 2.01 1pvdA1 PHE 29 H 0.04 0.03 -0.27 -0.55 8.34 7.58 1pvdA1 PHE 29 HA 0.02 0.29 1.05 -0.75 4.62 5.22 1pvdA1 PHE 29 HB2 0.07 0.09 -0.33 -0.04 3.15 2.93 1pvdA1 PHE 29 HB3 0.01 0.12 -0.16 -0.04 3.06 2.99 1pvdA1 PHE 29 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.27 1pvdA1 PHE 29 HE2 0.20 0.09 -0.01 -0.04 7.38 7.61 1pvdA1 PHE 29 HZ 0.14 0.12 -0.06 -0.04 7.32 7.48 1pvdA1 ASN 30 H 0.00 0.50 -0.05 -0.55 8.53 8.44 1pvdA1 ASN 30 HA 0.03 0.19 0.76 -0.75 4.76 4.98 1pvdA1 ASN 30 HB2 0.01 0.07 0.08 -0.04 2.88 2.99 1pvdA1 ASN 30 HB3 0.07 -0.02 -0.16 -0.04 2.79 2.64 1pvdA1 ASN 30 HD21 0.10 0.41 -0.11 -0.04 7.03 7.39 1pvdA1 ASN 30 HD22 0.09 0.11 -0.41 -0.04 7.74 7.48 1pvdA1 LEU 31 H -0.04 0.22 0.07 -0.55 8.37 8.07 1pvdA1 LEU 31 HA -0.11 0.08 0.44 -0.75 4.35 4.01 1pvdA1 LEU 31 HB2 -0.05 0.02 0.14 -0.04 1.64 1.70 1pvdA1 LEU 31 HB3 -0.05 0.09 -0.01 -0.04 1.64 1.64 1pvdA1 LEU 31 HG -0.05 0.07 0.00 -0.04 1.64 1.62 1pvdA1 LEU 31 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1pvdA1 LEU 31 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.76 1pvdA1 SER 32 H -0.02 0.09 -0.16 -0.55 8.46 7.83 1pvdA1 SER 32 HA -0.01 0.14 0.44 -0.75 4.49 4.30 1pvdA1 SER 32 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1pvdA1 SER 32 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 1pvdA1 LEU 33 H -0.01 0.11 -0.31 -0.55 8.37 7.62 1pvdA1 LEU 33 HA 0.07 0.05 0.41 -0.75 4.35 4.12 1pvdA1 LEU 33 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 1pvdA1 LEU 33 HB3 0.03 0.10 -0.07 -0.04 1.64 1.66 1pvdA1 LEU 33 HG -0.02 -0.04 -0.03 -0.04 1.64 1.52 1pvdA1 LEU 33 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1pvdA1 LEU 33 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1pvdA1 LEU 34 H -0.12 0.40 -0.11 -0.55 8.37 7.99 1pvdA1 LEU 34 HA -0.37 0.06 0.39 -0.75 4.35 3.68 1pvdA1 LEU 34 HB2 -0.28 0.06 0.10 -0.04 1.64 1.48 1pvdA1 LEU 34 HB3 -0.44 0.04 -0.12 -0.04 1.64 1.07 1pvdA1 LEU 34 HG -1.50 0.03 -0.07 -0.04 1.64 0.06 1pvdA1 LEU 34 HD13 -0.45 0.04 -0.13 -0.04 0.93 0.36 1pvdA1 LEU 34 HD23 -0.56 -0.03 -0.14 -0.04 0.89 0.12 1pvdA1 ASP 35 H -0.07 0.38 -0.30 -0.55 8.40 7.85 1pvdA1 ASP 35 HA 0.10 0.03 0.36 -0.75 4.63 4.36 1pvdA1 ASP 35 HB2 0.00 0.14 0.03 -0.04 2.71 2.84 1pvdA1 ASP 35 HB3 0.03 -0.01 -0.05 -0.04 2.70 2.62 1pvdA1 LYS 36 H -0.01 0.30 -0.51 -0.55 8.42 7.64 1pvdA1 LYS 36 HA 0.00 0.00 0.41 -0.75 4.32 3.98 1pvdA1 LYS 36 HB2 0.23 0.34 0.04 -0.04 1.87 2.43 1pvdA1 LYS 36 HB3 0.31 0.01 -0.23 -0.04 1.79 1.84 1pvdA1 LYS 36 HG2 0.11 -0.21 -0.18 -0.04 1.46 1.14 1pvdA1 LYS 36 HG3 0.06 0.01 -0.04 -0.04 1.46 1.45 1pvdA1 LYS 36 HD2 0.06 0.29 0.09 -0.04 1.69 2.10 1pvdA1 LYS 36 HD3 0.06 -0.14 -0.04 -0.04 1.68 1.52 1pvdA1 LYS 36 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 1pvdA1 LYS 36 HE3 0.03 0.01 -0.09 -0.04 2.99 2.89 1pvdA1 ILE 37 H -0.57 0.38 -0.34 -0.55 8.25 7.17 1pvdA1 ILE 37 HA -0.86 0.07 0.39 -0.75 4.18 3.02 1pvdA1 ILE 37 HB -0.94 0.13 0.02 -0.04 1.89 1.06 1pvdA1 ILE 37 HG12 -1.86 0.03 -0.08 -0.04 1.49 -0.47 1pvdA1 ILE 37 HG13 -1.32 -0.02 -0.00 -0.04 1.21 -0.17 1pvdA1 ILE 37 HG23 -0.50 0.01 -0.39 -0.04 0.93 0.01 1pvdA1 ILE 37 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.44 1pvdA1 TYR 38 H -0.36 0.28 -0.21 -0.55 8.29 7.44 1pvdA1 TYR 38 HA -0.06 0.22 0.54 -0.75 4.56 4.51 1pvdA1 TYR 38 HB2 -0.06 0.05 0.02 -0.04 3.06 3.03 1pvdA1 TYR 38 HB3 -0.04 -0.01 0.11 -0.04 2.98 3.00 1pvdA1 TYR 38 HD2 -0.05 0.07 0.03 -0.04 7.15 7.16 1pvdA1 TYR 38 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1pvdA1 GLU 39 H -0.04 0.29 -0.52 -0.55 8.60 7.78 1pvdA1 GLU 39 HA 0.03 0.09 0.60 -0.75 4.29 4.25 1pvdA1 GLU 39 HB2 0.01 0.16 0.04 -0.04 2.09 2.26 1pvdA1 GLU 39 HB3 0.02 -0.07 0.08 -0.04 1.99 1.98 1pvdA1 GLU 39 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.28 1pvdA1 GLU 39 HG3 0.04 0.06 -0.13 -0.04 2.34 2.27 1pvdA1 VAL 40 H -0.06 0.32 -0.46 -0.55 8.24 7.48 1pvdA1 VAL 40 HA -0.00 0.00 0.80 -0.75 4.13 4.18 1pvdA1 VAL 40 HB -0.08 0.07 0.10 -0.04 2.12 2.18 1pvdA1 VAL 40 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1pvdA1 VAL 40 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 1pvdA1 GLU 41 H -0.00 0.09 0.10 -0.55 8.60 8.24 1pvdA1 GLU 41 HA 0.01 0.06 0.40 -0.75 4.29 4.00 1pvdA1 GLU 41 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1pvdA1 GLU 41 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1pvdA1 GLU 41 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 1pvdA1 GLU 41 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1pvdA1 GLY 42 H 0.01 0.11 0.16 -0.55 8.43 8.15 1pvdA1 GLY 42 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 1pvdA1 GLY 42 HA3 -0.01 0.10 0.50 -0.51 4.01 4.08 1pvdA1 MET 43 H -0.05 0.31 -0.44 -0.55 8.47 7.74 1pvdA1 MET 43 HA -0.12 0.31 0.69 -0.75 4.52 4.66 1pvdA1 MET 43 HB2 -0.17 0.25 0.08 -0.04 2.15 2.27 1pvdA1 MET 43 HB3 -0.21 -0.17 -0.01 -0.04 2.03 1.61 1pvdA1 MET 43 HG2 -0.05 0.06 -0.16 -0.04 2.63 2.44 1pvdA1 MET 43 HG3 -0.06 -0.14 -0.05 -0.04 2.56 2.27 1pvdA1 MET 43 HE3 0.03 -0.06 -0.19 -0.04 2.10 1.83 1pvdA1 ARG 44 H -0.24 0.36 0.29 -0.55 8.46 8.32 1pvdA1 ARG 44 HA -0.05 0.04 0.61 -0.75 4.34 4.18 1pvdA1 ARG 44 HB2 -0.20 0.00 0.01 -0.04 1.90 1.68 1pvdA1 ARG 44 HB3 -0.13 0.13 -0.24 -0.04 1.80 1.52 1pvdA1 ARG 44 HG2 -0.45 0.19 -0.06 -0.04 1.67 1.30 1pvdA1 ARG 44 HG3 -0.86 -0.17 -0.16 -0.04 1.67 0.44 1pvdA1 ARG 44 HD2 -1.53 -0.02 -0.10 -0.04 3.22 1.53 1pvdA1 ARG 44 HD3 -0.38 0.04 -0.10 -0.04 3.22 2.74 1pvdA1 TRP 45 H 0.17 0.21 0.10 -0.55 7.97 7.90 1pvdA1 TRP 45 HA -0.29 0.09 0.70 -0.75 4.62 4.37 1pvdA1 TRP 45 HB2 -0.27 0.01 0.03 -0.04 3.23 2.97 1pvdA1 TRP 45 HB3 0.07 0.05 0.08 -0.04 3.23 3.39 1pvdA1 TRP 45 HD1 0.11 0.08 -0.14 -0.04 7.22 7.23 1pvdA1 TRP 45 HE1 0.05 -0.01 -0.07 -0.04 10.20 10.13 1pvdA1 TRP 45 HE3 -0.21 0.09 -0.06 -0.04 7.59 7.37 1pvdA1 TRP 45 HZ2 0.03 -0.16 -0.63 -0.04 7.44 6.63 1pvdA1 TRP 45 HZ3 -0.03 0.01 -0.18 -0.04 7.13 6.90 1pvdA1 TRP 45 HH2 0.03 0.12 -0.14 -0.04 7.19 7.16 1pvdA1 ALA 46 H -0.94 0.47 0.25 -0.55 8.40 7.64 1pvdA1 ALA 46 HA -0.34 0.22 0.47 -0.75 4.34 3.94 1pvdA1 ALA 46 HB3 -0.46 -0.03 -0.03 -0.04 1.41 0.84 1pvdA1 GLY 47 H -1.13 -0.01 -0.03 -0.55 8.43 6.72 1pvdA1 GLY 47 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1pvdA1 GLY 47 HA3 0.13 0.19 0.37 -0.51 4.01 4.19 1pvdA1 ASN 48 H -0.24 0.15 0.16 -0.55 8.53 8.05 1pvdA1 ASN 48 HA 0.02 0.09 0.28 -0.75 4.76 4.40 1pvdA1 ASN 48 HB2 -0.08 0.22 0.11 -0.04 2.88 3.09 1pvdA1 ASN 48 HB3 -0.01 -0.10 0.01 -0.04 2.79 2.64 1pvdA1 ASN 48 HD21 0.22 0.09 -0.03 -0.04 7.03 7.27 1pvdA1 ASN 48 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.73 1pvdA1 ALA 49 H 0.00 0.06 0.10 -0.55 8.40 8.02 1pvdA1 ALA 49 HA 0.00 0.24 0.64 -0.75 4.34 4.46 1pvdA1 ALA 49 HB3 -0.05 0.00 0.00 -0.04 1.41 1.32 1pvdA1 ASN 50 H 0.00 0.12 -0.07 -0.55 8.53 8.04 1pvdA1 ASN 50 HA 0.02 0.21 0.18 -0.75 4.76 4.41 1pvdA1 ASN 50 HB2 0.01 -0.10 0.18 -0.04 2.88 2.92 1pvdA1 ASN 50 HB3 0.01 0.32 0.24 -0.04 2.79 3.32 1pvdA1 ASN 50 HD21 0.05 0.05 -0.01 -0.04 7.03 7.07 1pvdA1 ASN 50 HD22 0.03 0.14 -0.04 -0.04 7.74 7.83 1pvdA1 GLU 51 H -0.00 0.26 0.08 -0.55 8.60 8.40 1pvdA1 GLU 51 HA -0.02 0.07 0.28 -0.75 4.29 3.87 1pvdA1 GLU 51 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1pvdA1 GLU 51 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1pvdA1 GLU 51 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 1pvdA1 GLU 51 HG3 0.05 -0.02 0.00 -0.04 2.34 2.32 1pvdA1 LEU 52 H -0.07 0.13 -0.13 -0.55 8.37 7.76 1pvdA1 LEU 52 HA -0.25 0.10 0.50 -0.75 4.35 3.93 1pvdA1 LEU 52 HB2 -0.09 0.11 0.15 -0.04 1.64 1.77 1pvdA1 LEU 52 HB3 -0.13 -0.03 0.08 -0.04 1.64 1.52 1pvdA1 LEU 52 HG -0.08 0.16 0.10 -0.04 1.64 1.78 1pvdA1 LEU 52 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1pvdA1 LEU 52 HD23 -0.43 -0.03 -0.00 -0.04 0.89 0.39 1pvdA1 ASN 53 H -0.08 0.08 -0.19 -0.55 8.53 7.79 1pvdA1 ASN 53 HA 0.08 0.06 0.38 -0.75 4.76 4.53 1pvdA1 ASN 53 HB2 0.00 0.03 0.06 -0.04 2.88 2.94 1pvdA1 ASN 53 HB3 0.04 0.05 -0.00 -0.04 2.79 2.84 1pvdA1 ASN 53 HD21 0.07 0.02 -0.00 -0.04 7.03 7.07 1pvdA1 ASN 53 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.63 1pvdA1 ALA 54 H -0.06 0.42 -0.19 -0.55 8.40 8.03 1pvdA1 ALA 54 HA -0.06 0.07 0.49 -0.75 4.34 4.08 1pvdA1 ALA 54 HB3 -0.02 0.07 0.06 -0.04 1.41 1.47 1pvdA1 ALA 55 H -0.14 0.39 -0.20 -0.55 8.40 7.90 1pvdA1 ALA 55 HA -0.10 0.06 0.42 -0.75 4.34 3.97 1pvdA1 ALA 55 HB3 -0.17 0.01 0.13 -0.04 1.41 1.35 1pvdA1 TYR 56 H -0.10 0.47 -0.06 -0.55 8.29 8.06 1pvdA1 TYR 56 HA 0.16 0.07 0.42 -0.75 4.56 4.45 1pvdA1 TYR 56 HB2 -0.05 0.10 0.15 -0.04 3.06 3.23 1pvdA1 TYR 56 HB3 -0.14 0.06 0.06 -0.04 2.98 2.92 1pvdA1 TYR 56 HD2 0.18 0.02 -0.04 -0.04 7.15 7.26 1pvdA1 TYR 56 HE2 0.18 0.04 -0.19 -0.04 6.85 6.84 1pvdA1 ALA 57 H -0.11 0.36 -0.36 -0.55 8.40 7.74 1pvdA1 ALA 57 HA -0.22 0.14 0.31 -0.75 4.34 3.82 1pvdA1 ALA 57 HB3 -0.43 0.02 0.10 -0.04 1.41 1.05 1pvdA1 ALA 58 H -0.46 0.49 -0.17 -0.55 8.40 7.71 1pvdA1 ALA 58 HA -0.41 0.06 0.34 -0.75 4.34 3.58 1pvdA1 ALA 58 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.27 1pvdA1 ASP 59 H -0.01 0.44 -0.38 -0.55 8.40 7.90 1pvdA1 ASP 59 HA 0.09 0.08 0.29 -0.75 4.63 4.33 1pvdA1 ASP 59 HB2 0.16 0.02 -0.01 -0.04 2.71 2.85 1pvdA1 ASP 59 HB3 0.34 0.06 0.12 -0.04 2.70 3.18 1pvdA1 GLY 60 H -0.02 0.44 -0.09 -0.55 8.43 8.22 1pvdA1 GLY 60 HA2 0.07 0.01 0.34 -0.51 4.01 3.92 1pvdA1 GLY 60 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 1pvdA1 TYR 61 H 0.05 0.78 -0.21 -0.55 8.29 8.36 1pvdA1 TYR 61 HA 0.03 0.10 0.24 -0.75 4.56 4.17 1pvdA1 TYR 61 HB2 0.04 -0.04 0.08 -0.04 3.06 3.10 1pvdA1 TYR 61 HB3 0.06 0.07 0.07 -0.04 2.98 3.14 1pvdA1 TYR 61 HD2 0.18 0.13 -0.03 -0.04 7.15 7.39 1pvdA1 TYR 61 HE2 -0.00 0.08 0.00 -0.04 6.85 6.89 1pvdA1 ALA 62 H 0.16 0.52 -0.29 -0.55 8.40 8.24 1pvdA1 ALA 62 HA 0.11 0.08 0.21 -0.75 4.34 3.98 1pvdA1 ALA 62 HB3 0.10 0.03 -0.15 -0.04 1.41 1.35 1pvdA1 ARG 63 H 0.04 0.38 -0.23 -0.55 8.46 8.09 1pvdA1 ARG 63 HA 0.05 0.05 0.38 -0.75 4.34 4.07 1pvdA1 ARG 63 HB2 0.07 0.05 0.08 -0.04 1.90 2.07 1pvdA1 ARG 63 HB3 0.18 -0.01 -0.03 -0.04 1.80 1.90 1pvdA1 ARG 63 HG2 0.14 0.04 -0.01 -0.04 1.67 1.79 1pvdA1 ARG 63 HG3 0.13 0.11 -0.06 -0.04 1.67 1.80 1pvdA1 ARG 63 HD2 0.25 -0.07 -0.13 -0.04 3.22 3.23 1pvdA1 ARG 63 HD3 0.24 0.01 -0.04 -0.04 3.22 3.39 1pvdA1 ILE 64 H -0.15 0.24 -0.40 -0.55 8.25 7.39 1pvdA1 ILE 64 HA -0.46 0.08 0.60 -0.75 4.18 3.64 1pvdA1 ILE 64 HB -0.27 0.06 0.17 -0.04 1.89 1.82 1pvdA1 ILE 64 HG12 -0.16 0.10 0.03 -0.04 1.49 1.42 1pvdA1 ILE 64 HG13 -0.18 -0.02 0.02 -0.04 1.21 0.99 1pvdA1 ILE 64 HG23 -0.22 -0.00 -0.14 -0.04 0.93 0.52 1pvdA1 ILE 64 HD13 -0.58 -0.03 -0.20 -0.04 0.88 0.03 1pvdA1 LYS 65 H -0.29 0.67 0.18 -0.55 8.42 8.42 1pvdA1 LYS 65 HA -0.15 0.08 0.53 -0.75 4.32 4.03 1pvdA1 LYS 65 HB2 -0.68 -0.07 0.19 -0.04 1.87 1.27 1pvdA1 LYS 65 HB3 -0.17 0.03 0.08 -0.04 1.79 1.69 1pvdA1 LYS 65 HG2 -0.05 0.31 0.18 -0.04 1.46 1.86 1pvdA1 LYS 65 HG3 -0.09 -0.02 0.20 -0.04 1.46 1.51 1pvdA1 LYS 65 HD2 -0.21 -0.03 -0.01 -0.04 1.69 1.40 1pvdA1 LYS 65 HD3 -0.33 -0.12 0.10 -0.04 1.68 1.29 1pvdA1 LYS 65 HE2 -0.05 -0.01 0.05 -0.04 2.99 2.95 1pvdA1 LYS 65 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.82 1pvdA1 GLY 66 H -0.04 0.38 -0.12 -0.55 8.43 8.10 1pvdA1 GLY 66 HA2 0.01 0.02 0.37 -0.51 4.01 3.89 1pvdA1 GLY 66 HA3 0.11 0.14 0.88 -0.51 4.01 4.64 1pvdA1 MET 67 H 0.12 0.32 -0.04 -0.55 8.47 8.32 1pvdA1 MET 67 HA 0.12 0.23 0.58 -0.75 4.52 4.70 1pvdA1 MET 67 HB2 0.29 0.12 -0.39 -0.04 2.15 2.14 1pvdA1 MET 67 HB3 0.15 0.03 -0.10 -0.04 2.03 2.06 1pvdA1 MET 67 HG2 0.12 -0.11 0.08 -0.04 2.63 2.68 1pvdA1 MET 67 HG3 0.15 0.05 -0.06 -0.04 2.56 2.66 1pvdA1 MET 67 HE3 0.06 -0.03 -0.04 -0.04 2.10 2.05 1pvdA1 SER 68 H 0.13 0.34 0.29 -0.55 8.46 8.68 1pvdA1 SER 68 HA 0.19 0.21 0.70 -0.75 4.49 4.84 1pvdA1 SER 68 HB2 0.17 -0.14 0.15 -0.04 3.95 4.09 1pvdA1 SER 68 HB3 0.31 0.10 -0.11 -0.04 3.93 4.19 1pvdA1 CYS 69 H 0.08 0.31 0.24 -0.55 8.50 8.58 1pvdA1 CYS 69 HA 0.08 0.30 0.96 -0.75 4.58 5.17 1pvdA1 CYS 69 HB2 0.04 0.09 -0.13 -0.04 2.97 2.93 1pvdA1 CYS 69 HB3 0.03 -0.01 0.07 -0.04 2.97 3.02 1pvdA1 ILE 70 H 0.13 0.67 0.36 -0.55 8.25 8.86 1pvdA1 ILE 70 HA 0.15 0.12 0.69 -0.75 4.18 4.39 1pvdA1 ILE 70 HB 0.06 0.05 -0.12 -0.04 1.89 1.84 1pvdA1 ILE 70 HG12 0.09 -0.03 -0.40 -0.04 1.49 1.11 1pvdA1 ILE 70 HG13 0.08 -0.02 -0.37 -0.04 1.21 0.86 1pvdA1 ILE 70 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1pvdA1 ILE 70 HD13 -0.09 -0.02 -0.32 -0.04 0.88 0.41 1pvdA1 ILE 71 H 0.27 0.78 0.28 -0.55 8.25 9.03 1pvdA1 ILE 71 HA 0.19 0.43 1.07 -0.75 4.18 5.11 1pvdA1 ILE 71 HB 0.48 0.01 0.08 -0.04 1.89 2.41 1pvdA1 ILE 71 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.50 1pvdA1 ILE 71 HG13 0.22 -0.03 -0.32 -0.04 1.21 1.04 1pvdA1 ILE 71 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 1pvdA1 ILE 71 HD13 0.31 0.00 -0.13 -0.04 0.88 1.02 1pvdA1 THR 72 H 0.16 0.56 0.29 -0.55 8.28 8.75 1pvdA1 THR 72 HA 0.18 0.20 0.81 -0.75 4.39 4.83 1pvdA1 THR 72 HB 0.13 -0.21 -0.14 -0.04 4.32 4.06 1pvdA1 THR 72 HG23 0.16 0.02 -0.27 -0.04 1.22 1.09 1pvdA1 THR 73 H 0.08 0.11 0.14 -0.55 8.28 8.06 1pvdA1 THR 73 HA 0.15 0.21 0.83 -0.75 4.39 4.83 1pvdA1 THR 73 HB 0.07 0.10 -0.18 -0.04 4.32 4.28 1pvdA1 THR 73 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 1pvdA1 PHE 74 H 0.37 0.57 0.26 -0.55 8.34 8.99 1pvdA1 PHE 74 HA 0.05 -0.09 0.47 -0.75 4.62 4.30 1pvdA1 PHE 74 HB2 0.05 0.22 0.36 -0.04 3.15 3.74 1pvdA1 PHE 74 HB3 0.17 -0.05 0.23 -0.04 3.06 3.37 1pvdA1 PHE 74 HD2 0.20 0.02 0.01 -0.04 7.28 7.46 1pvdA1 PHE 74 HE2 0.26 0.10 -0.01 -0.04 7.38 7.69 1pvdA1 PHE 74 HZ 0.03 -0.05 0.04 -0.04 7.32 7.31 1pvdA1 GLY 75 H -0.70 0.11 0.17 -0.55 8.43 7.46 1pvdA1 GLY 75 HA2 -1.78 0.00 0.43 -0.51 4.01 2.15 1pvdA1 GLY 75 HA3 -0.82 0.28 0.41 -0.51 4.01 3.36 1pvdA1 VAL 76 H -0.26 0.42 0.39 -0.55 8.24 8.23 1pvdA1 VAL 76 HA -0.15 0.08 0.33 -0.75 4.13 3.63 1pvdA1 VAL 76 HB -0.09 0.03 0.03 -0.04 2.12 2.04 1pvdA1 VAL 76 HG13 -0.02 0.01 0.08 -0.04 0.97 1.01 1pvdA1 VAL 76 HG23 -0.33 0.04 0.07 -0.04 0.95 0.68 1pvdA1 GLY 77 H -0.12 0.26 -0.22 -0.55 8.43 7.80 1pvdA1 GLY 77 HA2 -0.01 0.11 0.56 -0.51 4.01 4.16 1pvdA1 GLY 77 HA3 0.01 -0.09 0.34 -0.51 4.01 3.76 1pvdA1 GLU 78 H -0.03 0.37 -0.10 -0.55 8.60 8.30 1pvdA1 GLU 78 HA 0.26 0.08 0.32 -0.75 4.29 4.19 1pvdA1 GLU 78 HB2 0.30 0.09 -0.10 -0.04 2.09 2.34 1pvdA1 GLU 78 HB3 0.10 0.00 -0.11 -0.04 1.99 1.95 1pvdA1 GLU 78 HG2 -0.19 -0.08 0.04 -0.04 2.34 2.07 1pvdA1 GLU 78 HG3 -0.07 0.10 -0.08 -0.04 2.34 2.25 1pvdA1 LEU 79 H -0.15 0.48 -0.19 -0.55 8.37 7.97 1pvdA1 LEU 79 HA -0.01 0.03 0.40 -0.75 4.35 4.02 1pvdA1 LEU 79 HB2 -0.17 0.21 0.08 -0.04 1.64 1.71 1pvdA1 LEU 79 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.50 1pvdA1 LEU 79 HG -0.44 -0.01 0.10 -0.04 1.64 1.25 1pvdA1 LEU 79 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1pvdA1 LEU 79 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1pvdA1 SER 80 H -0.04 0.29 -0.41 -0.55 8.46 7.75 1pvdA1 SER 80 HA -0.02 0.08 0.48 -0.75 4.49 4.27 1pvdA1 SER 80 HB2 -0.03 0.08 0.08 -0.04 3.95 4.05 1pvdA1 SER 80 HB3 -0.03 -0.20 0.06 -0.04 3.93 3.72 1pvdA1 ALA 81 H -0.02 0.42 -0.36 -0.55 8.40 7.89 1pvdA1 ALA 81 HA -0.12 0.05 0.70 -0.75 4.34 4.22 1pvdA1 ALA 81 HB3 -0.17 0.04 0.01 -0.04 1.41 1.25 1pvdA1 LEU 82 H -0.01 0.38 -0.30 -0.55 8.37 7.90 1pvdA1 LEU 82 HA -0.02 0.01 0.34 -0.75 4.35 3.92 1pvdA1 LEU 82 HB2 0.02 0.19 0.10 -0.04 1.64 1.91 1pvdA1 LEU 82 HB3 0.03 0.04 -0.07 -0.04 1.64 1.59 1pvdA1 LEU 82 HG 0.03 0.05 -0.04 -0.04 1.64 1.63 1pvdA1 LEU 82 HD13 0.10 0.06 -0.09 -0.04 0.93 0.96 1pvdA1 LEU 82 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 1pvdA1 ASN 83 H 0.03 0.19 -0.22 -0.55 8.53 7.98 1pvdA1 ASN 83 HA 0.25 0.13 0.56 -0.75 4.76 4.95 1pvdA1 ASN 83 HB2 0.16 0.04 0.07 -0.04 2.88 3.11 1pvdA1 ASN 83 HB3 0.12 -0.02 -0.01 -0.04 2.79 2.85 1pvdA1 ASN 83 HD21 0.62 0.04 0.03 -0.04 7.03 7.68 1pvdA1 ASN 83 HD22 0.59 0.04 0.10 -0.04 7.74 8.43 1pvdA1 GLY 84 H -0.06 0.36 -0.18 -0.55 8.43 8.01 1pvdA1 GLY 84 HA2 0.24 0.03 0.47 -0.51 4.01 4.24 1pvdA1 GLY 84 HA3 -0.08 0.03 0.26 -0.51 4.01 3.71 1pvdA1 ILE 85 H -0.07 0.29 -0.06 -0.55 8.25 7.86 1pvdA1 ILE 85 HA -0.05 0.08 0.37 -0.75 4.18 3.82 1pvdA1 ILE 85 HB -0.04 -0.00 0.04 -0.04 1.89 1.85 1pvdA1 ILE 85 HG12 -0.16 0.00 -0.13 -0.04 1.49 1.15 1pvdA1 ILE 85 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.95 1pvdA1 ILE 85 HG23 0.03 0.04 -0.12 -0.04 0.93 0.84 1pvdA1 ILE 85 HD13 -0.13 0.01 -0.12 -0.04 0.88 0.59 1pvdA1 ALA 86 H -0.14 0.60 -0.12 -0.55 8.40 8.19 1pvdA1 ALA 86 HA -0.32 0.11 0.52 -0.75 4.34 3.90 1pvdA1 ALA 86 HB3 -0.35 0.01 0.13 -0.04 1.41 1.16 1pvdA1 GLY 87 H -0.66 0.36 -0.29 -0.55 8.43 7.29 1pvdA1 GLY 87 HA2 -1.51 -0.04 0.41 -0.51 4.01 2.36 1pvdA1 GLY 87 HA3 -0.64 0.02 0.26 -0.51 4.01 3.14 1pvdA1 SER 88 H -0.18 0.35 -0.22 -0.55 8.46 7.86 1pvdA1 SER 88 HA -0.05 0.01 0.49 -0.75 4.49 4.18 1pvdA1 SER 88 HB2 -0.02 0.08 0.13 -0.04 3.95 4.10 1pvdA1 SER 88 HB3 0.00 0.18 0.02 -0.04 3.93 4.09 1pvdA1 TYR 89 H -0.08 0.43 -0.06 -0.55 8.29 8.02 1pvdA1 TYR 89 HA -0.17 0.06 0.54 -0.75 4.56 4.24 1pvdA1 TYR 89 HB2 -0.16 0.16 0.21 -0.04 3.06 3.22 1pvdA1 TYR 89 HB3 -0.26 0.01 0.26 -0.04 2.98 2.95 1pvdA1 TYR 89 HD2 -0.10 0.00 -0.18 -0.04 7.15 6.82 1pvdA1 TYR 89 HE2 -0.04 -0.02 -0.26 -0.04 6.85 6.49 1pvdA1 ALA 90 H -0.21 0.72 0.13 -0.55 8.40 8.50 1pvdA1 ALA 90 HA 0.02 0.02 0.36 -0.75 4.34 4.00 1pvdA1 ALA 90 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.40 1pvdA1 GLU 91 H -0.08 0.49 -0.25 -0.55 8.60 8.22 1pvdA1 GLU 91 HA 0.10 0.12 0.83 -0.75 4.29 4.59 1pvdA1 GLU 91 HB2 -0.01 0.08 0.06 -0.04 2.09 2.18 1pvdA1 GLU 91 HB3 0.04 -0.03 0.17 -0.04 1.99 2.13 1pvdA1 GLU 91 HG2 0.07 -0.03 -0.10 -0.04 2.34 2.24 1pvdA1 GLU 91 HG3 0.00 0.13 0.08 -0.04 2.34 2.51 1pvdA1 HIS 92 H -0.19 0.44 -0.29 -0.55 8.41 7.82 1pvdA1 HIS 92 HA -0.09 0.15 0.49 -0.75 4.63 4.43 1pvdA1 HIS 92 HB2 0.02 -0.02 0.11 -0.04 3.26 3.34 1pvdA1 HIS 92 HB3 0.02 0.03 0.25 -0.04 3.20 3.46 1pvdA1 HIS 92 HD2 0.14 0.16 0.03 -0.04 6.97 7.26 1pvdA1 HIS 92 HE1 -0.05 -0.06 0.01 -0.04 7.75 7.61 1pvdA1 VAL 93 H -0.05 0.60 0.14 -0.55 8.24 8.38 1pvdA1 VAL 93 HA 0.01 0.17 0.73 -0.75 4.13 4.29 1pvdA1 VAL 93 HB 0.02 -0.18 0.04 -0.04 2.12 1.96 1pvdA1 VAL 93 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 1pvdA1 VAL 93 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.68 1pvdA1 GLY 94 H -0.00 0.31 -0.08 -0.55 8.43 8.11 1pvdA1 GLY 94 HA2 0.02 0.03 0.13 -0.51 4.01 3.68 1pvdA1 GLY 94 HA3 0.02 0.24 0.27 -0.51 4.01 4.03 1pvdA1 VAL 95 H 0.05 0.25 -0.06 -0.55 8.24 7.93 1pvdA1 VAL 95 HA 0.08 0.18 0.80 -0.75 4.13 4.44 1pvdA1 VAL 95 HB 0.04 -0.03 -0.05 -0.04 2.12 2.03 1pvdA1 VAL 95 HG13 0.05 -0.04 -0.38 -0.04 0.97 0.55 1pvdA1 VAL 95 HG23 0.05 0.03 -0.48 -0.04 0.95 0.52 1pvdA1 LEU 96 H 0.08 0.56 0.19 -0.55 8.37 8.66 1pvdA1 LEU 96 HA 0.08 0.13 0.71 -0.75 4.35 4.52 1pvdA1 LEU 96 HB2 0.05 0.10 0.02 -0.04 1.64 1.77 1pvdA1 LEU 96 HB3 0.05 0.02 0.21 -0.04 1.64 1.89 1pvdA1 LEU 96 HG 0.02 -0.09 -0.40 -0.04 1.64 1.12 1pvdA1 LEU 96 HD13 0.02 0.03 -0.21 -0.04 0.93 0.73 1pvdA1 LEU 96 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 1pvdA1 HIS 97 H 0.12 0.75 0.37 -0.55 8.41 9.11 1pvdA1 HIS 97 HA 0.02 0.21 0.88 -0.75 4.63 4.98 1pvdA1 HIS 97 HB2 0.05 0.02 -0.09 -0.04 3.26 3.20 1pvdA1 HIS 97 HB3 0.05 0.04 0.16 -0.04 3.20 3.40 1pvdA1 HIS 97 HD2 0.02 0.25 -0.19 -0.04 6.97 7.00 1pvdA1 HIS 97 HE1 0.10 -0.05 -0.09 -0.04 7.75 7.67 1pvdA1 VAL 98 H 0.09 0.69 0.40 -0.55 8.24 8.87 1pvdA1 VAL 98 HA -0.20 0.23 0.83 -0.75 4.13 4.24 1pvdA1 VAL 98 HB 0.02 -0.03 0.14 -0.04 2.12 2.20 1pvdA1 VAL 98 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 1pvdA1 VAL 98 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 1pvdA1 VAL 99 H -0.36 0.71 0.34 -0.55 8.24 8.38 1pvdA1 VAL 99 HA -0.08 0.19 0.83 -0.75 4.13 4.32 1pvdA1 VAL 99 HB -0.10 -0.06 -0.21 -0.04 2.12 1.71 1pvdA1 VAL 99 HG13 -0.86 0.03 -0.31 -0.04 0.97 -0.21 1pvdA1 VAL 99 HG23 0.04 -0.02 -0.26 -0.04 0.95 0.67 1pvdA1 GLY 100 H 0.05 0.65 0.26 -0.55 8.43 8.85 1pvdA1 GLY 100 HA2 0.04 0.26 0.76 -0.51 4.01 4.55 1pvdA1 GLY 100 HA3 0.11 0.06 0.26 -0.51 4.01 3.93 1pvdA1 VAL 101 H 0.02 0.46 0.16 -0.55 8.24 8.34 1pvdA1 VAL 101 HA -0.20 0.05 0.73 -0.75 4.13 3.95 1pvdA1 VAL 101 HB -0.03 0.01 -0.13 -0.04 2.12 1.93 1pvdA1 VAL 101 HG13 -0.10 0.04 0.01 -0.04 0.97 0.88 1pvdA1 VAL 101 HG23 0.27 -0.01 -0.28 -0.04 0.95 0.89 1pvdA1 PRO 102 HA -0.70 0.07 0.52 -0.51 4.44 3.82 1pvdA1 PRO 102 HB2 -0.62 -0.05 0.04 -0.04 2.28 1.61 1pvdA1 PRO 102 HB3 -0.62 0.14 0.11 -0.04 2.02 1.61 1pvdA1 PRO 102 HG2 -0.73 0.05 0.07 -0.04 2.03 1.38 1pvdA1 PRO 102 HG3 -1.37 0.11 0.04 -0.04 2.03 0.78 1pvdA1 PRO 102 HD2 -0.83 0.12 0.23 -0.04 3.68 3.17 1pvdA1 PRO 102 HD3 -1.32 0.10 0.27 -0.04 3.65 2.66 1pvdA1 SER 103 H -0.11 0.23 0.25 -0.55 8.46 8.30 1pvdA1 SER 103 HA -0.05 -0.20 0.38 -0.75 4.49 3.86 1pvdA1 SER 103 HB2 -0.06 0.11 -0.08 -0.04 3.95 3.88 1pvdA1 SER 103 HB3 -0.01 0.05 0.15 -0.04 3.93 4.09 1pvdA1 ILE 104 H -0.22 0.36 -0.15 -0.55 8.25 7.68 1pvdA1 ILE 104 HA -0.16 0.04 0.31 -0.75 4.18 3.62 1pvdA1 ILE 104 HB -0.07 0.19 0.20 -0.04 1.89 2.17 1pvdA1 ILE 104 HG12 -0.06 0.03 0.08 -0.04 1.49 1.50 1pvdA1 ILE 104 HG13 -0.09 -0.03 0.02 -0.04 1.21 1.07 1pvdA1 ILE 104 HG23 -0.06 0.00 0.16 -0.04 0.93 0.99 1pvdA1 ILE 104 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.75 1pvdA1 SER 105 H -0.23 -0.05 -0.31 -0.55 8.46 7.32 1pvdA1 SER 105 HA -0.13 0.17 0.23 -0.75 4.49 4.00 1pvdA1 SER 105 HB2 -0.07 -0.05 -0.10 -0.04 3.95 3.69 1pvdA1 SER 105 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 1pvdA1 HIS 114 HA -0.09 -0.06 0.26 -0.75 4.63 3.98 1pvdA1 HIS 114 HB2 -0.06 0.04 0.10 -0.04 3.26 3.29 1pvdA1 HIS 114 HB3 -0.13 -0.03 0.08 -0.04 3.20 3.07 1pvdA1 HIS 114 HD2 -0.07 -0.02 0.01 -0.04 6.97 6.84 1pvdA1 HIS 114 HE1 -0.02 0.04 0.02 -0.04 7.75 7.75 1pvdA1 HIS 115 H -0.08 0.15 0.13 -0.55 8.41 8.07 1pvdA1 HIS 115 HA 0.01 0.03 0.34 -0.75 4.63 4.26 1pvdA1 HIS 115 HB2 0.35 0.11 0.28 -0.04 3.26 3.96 1pvdA1 HIS 115 HB3 0.01 -0.18 0.25 -0.04 3.20 3.25 1pvdA1 HIS 115 HD2 0.39 0.07 -0.08 -0.04 6.97 7.30 1pvdA1 HIS 115 HE1 -0.38 0.05 0.01 -0.04 7.75 7.38 1pvdA1 THR 116 H 0.15 0.20 0.01 -0.55 8.28 8.09 1pvdA1 THR 116 HA 0.29 0.15 0.72 -0.75 4.39 4.80 1pvdA1 THR 116 HB 0.01 -0.15 0.01 -0.04 4.32 4.16 1pvdA1 THR 116 HG23 -0.24 -0.03 0.02 -0.04 1.22 0.93 1pvdA1 LEU 117 H 0.03 0.15 0.14 -0.55 8.37 8.14 1pvdA1 LEU 117 HA 0.06 0.18 0.54 -0.75 4.35 4.38 1pvdA1 LEU 117 HB2 -0.06 -0.09 0.17 -0.04 1.64 1.63 1pvdA1 LEU 117 HB3 -0.02 0.05 0.09 -0.04 1.64 1.72 1pvdA1 LEU 117 HG 0.02 0.08 0.07 -0.04 1.64 1.77 1pvdA1 LEU 117 HD13 0.16 0.02 -0.05 -0.04 0.93 1.01 1pvdA1 LEU 117 HD23 -0.11 0.00 0.02 -0.04 0.89 0.76 1pvdA1 GLY 118 H 0.01 -0.03 -0.46 -0.55 8.43 7.40 1pvdA1 GLY 118 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1pvdA1 GLY 118 HA3 0.02 0.20 0.41 -0.51 4.01 4.13 1pvdA1 ASN 119 H -0.04 -0.10 -0.25 -0.55 8.53 7.59 1pvdA1 ASN 119 HA -0.01 0.33 0.83 -0.75 4.76 5.16 1pvdA1 ASN 119 HB2 -0.02 0.07 0.12 -0.04 2.88 3.00 1pvdA1 ASN 119 HB3 -0.02 0.14 -0.11 -0.04 2.79 2.76 1pvdA1 ASN 119 HD21 -0.09 -0.03 0.01 -0.04 7.03 6.87 1pvdA1 ASN 119 HD22 -0.05 0.10 -0.00 -0.04 7.74 7.75 1pvdA1 GLY 120 H -0.05 0.04 -0.11 -0.55 8.43 7.76 1pvdA1 GLY 120 HA2 0.06 0.05 0.25 -0.51 4.01 3.86 1pvdA1 GLY 120 HA3 0.05 0.20 0.42 -0.51 4.01 4.18 1pvdA1 ASP 121 H -0.12 0.02 -0.37 -0.55 8.40 7.38 1pvdA1 ASP 121 HA 0.03 0.16 0.68 -0.75 4.63 4.74 1pvdA1 ASP 121 HB2 -0.06 0.20 -0.00 -0.04 2.71 2.81 1pvdA1 ASP 121 HB3 -0.14 -0.06 0.13 -0.04 2.70 2.60 1pvdA1 PHE 122 H 0.25 0.33 0.20 -0.55 8.34 8.56 1pvdA1 PHE 122 HA 0.24 0.11 0.56 -0.75 4.62 4.77 1pvdA1 PHE 122 HB2 0.02 0.08 0.11 -0.04 3.15 3.31 1pvdA1 PHE 122 HB3 0.04 0.01 0.16 -0.04 3.06 3.23 1pvdA1 PHE 122 HD2 -0.22 0.10 0.00 -0.04 7.28 7.12 1pvdA1 PHE 122 HE2 -0.17 0.06 -0.05 -0.04 7.38 7.18 1pvdA1 PHE 122 HZ -0.01 0.07 0.03 -0.04 7.32 7.38 1pvdA1 THR 123 H 0.01 0.04 -0.27 -0.55 8.28 7.51 1pvdA1 THR 123 HA 0.15 0.22 0.83 -0.75 4.39 4.84 1pvdA1 THR 123 HB 0.00 0.07 0.04 -0.04 4.32 4.39 1pvdA1 THR 123 HG23 0.07 0.02 -0.06 -0.04 1.22 1.21 1pvdA1 VAL 124 H -0.24 0.11 -0.12 -0.55 8.24 7.44 1pvdA1 VAL 124 HA -0.18 0.13 0.30 -0.75 4.13 3.62 1pvdA1 VAL 124 HB -0.26 0.01 0.09 -0.04 2.12 1.92 1pvdA1 VAL 124 HG13 -1.05 0.03 0.04 -0.04 0.97 -0.05 1pvdA1 VAL 124 HG23 -0.20 0.03 -0.07 -0.04 0.95 0.66 1pvdA1 PHE 125 H -0.83 0.10 -0.20 -0.55 8.34 6.86 1pvdA1 PHE 125 HA -0.07 0.12 0.47 -0.75 4.62 4.40 1pvdA1 PHE 125 HB2 -0.09 0.01 0.02 -0.04 3.15 3.04 1pvdA1 PHE 125 HB3 -0.07 0.04 0.04 -0.04 3.06 3.02 1pvdA1 PHE 125 HD2 -0.45 0.05 0.01 -0.04 7.28 6.85 1pvdA1 PHE 125 HE2 -0.43 0.10 0.03 -0.04 7.38 7.03 1pvdA1 PHE 125 HZ -0.15 -0.04 -0.03 -0.04 7.32 7.06 1pvdA1 HIS 126 H 0.16 0.13 -0.18 -0.55 8.41 7.98 1pvdA1 HIS 126 HA -0.67 0.03 0.32 -0.75 4.63 3.57 1pvdA1 HIS 126 HB2 0.12 -0.05 0.09 -0.04 3.26 3.37 1pvdA1 HIS 126 HB3 -0.01 0.17 0.15 -0.04 3.20 3.46 1pvdA1 HIS 126 HD2 -0.42 -0.03 -0.06 -0.04 6.97 6.42 1pvdA1 HIS 126 HE1 0.06 0.01 -0.16 -0.04 7.75 7.60 1pvdA1 ARG 127 H -0.08 0.46 -0.21 -0.55 8.46 8.08 1pvdA1 ARG 127 HA -0.22 0.04 0.25 -0.75 4.34 3.66 1pvdA1 ARG 127 HB2 -0.11 0.09 0.06 -0.04 1.90 1.90 1pvdA1 ARG 127 HB3 -0.10 0.02 -0.18 -0.04 1.80 1.51 1pvdA1 ARG 127 HG2 -0.15 0.03 -0.01 -0.04 1.67 1.50 1pvdA1 ARG 127 HG3 -0.14 -0.06 -0.09 -0.04 1.67 1.34 1pvdA1 ARG 127 HD2 -0.08 0.05 -0.06 -0.04 3.22 3.09 1pvdA1 ARG 127 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.02 1pvdA1 MET 128 H -0.06 0.29 -0.17 -0.55 8.47 7.99 1pvdA1 MET 128 HA -0.04 0.06 0.44 -0.75 4.52 4.22 1pvdA1 MET 128 HB2 0.04 0.05 0.19 -0.04 2.15 2.39 1pvdA1 MET 128 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1pvdA1 MET 128 HG2 -0.01 0.02 0.02 -0.04 2.63 2.62 1pvdA1 MET 128 HG3 -0.03 0.07 0.04 -0.04 2.56 2.60 1pvdA1 MET 128 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 1pvdA1 SER 129 H -0.11 0.44 -0.17 -0.55 8.46 8.07 1pvdA1 SER 129 HA -0.04 0.03 0.37 -0.75 4.49 4.09 1pvdA1 SER 129 HB2 -0.49 0.08 0.04 -0.04 3.95 3.54 1pvdA1 SER 129 HB3 -0.18 0.02 -0.20 -0.04 3.93 3.53 1pvdA1 ALA 130 H -0.14 0.38 -0.32 -0.55 8.40 7.77 1pvdA1 ALA 130 HA -0.04 0.02 0.35 -0.75 4.34 3.91 1pvdA1 ALA 130 HB3 -0.10 0.03 0.02 -0.04 1.41 1.32 1pvdA1 ASN 131 H -0.10 0.25 -0.52 -0.55 8.53 7.61 1pvdA1 ASN 131 HA -0.11 0.09 0.37 -0.75 4.76 4.36 1pvdA1 ASN 131 HB2 -0.10 0.06 -0.06 -0.04 2.88 2.75 1pvdA1 ASN 131 HB3 -0.10 -0.03 0.07 -0.04 2.79 2.69 1pvdA1 ASN 131 HD21 -0.06 -0.11 0.03 -0.04 7.03 6.85 1pvdA1 ASN 131 HD22 -0.06 0.54 0.21 -0.04 7.74 8.39 1pvdA1 ILE 132 H -0.16 0.43 -0.38 -0.55 8.25 7.58 1pvdA1 ILE 132 HA -0.79 0.18 0.71 -0.75 4.18 3.53 1pvdA1 ILE 132 HB -0.24 -0.03 0.12 -0.04 1.89 1.70 1pvdA1 ILE 132 HG12 -0.09 0.00 0.01 -0.04 1.49 1.37 1pvdA1 ILE 132 HG13 -0.06 0.14 -0.09 -0.04 1.21 1.16 1pvdA1 ILE 132 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1pvdA1 ILE 132 HD13 -0.04 -0.07 -0.04 -0.04 0.88 0.69 1pvdA1 SER 133 H -0.19 0.32 -0.23 -0.55 8.46 7.82 1pvdA1 SER 133 HA 0.12 0.18 0.83 -0.75 4.49 4.87 1pvdA1 SER 133 HB2 0.03 -0.01 -0.08 -0.04 3.95 3.85 1pvdA1 SER 133 HB3 0.11 0.11 0.01 -0.04 3.93 4.12 1pvdA1 GLU 134 H 0.16 0.84 0.27 -0.55 8.60 9.33 1pvdA1 GLU 134 HA 0.19 0.04 0.40 -0.75 4.29 4.17 1pvdA1 GLU 134 HB2 0.09 0.01 -0.04 -0.04 2.09 2.10 1pvdA1 GLU 134 HB3 0.09 -0.03 -0.05 -0.04 1.99 1.96 1pvdA1 GLU 134 HG2 0.06 0.03 -0.09 -0.04 2.34 2.31 1pvdA1 GLU 134 HG3 0.08 -0.06 -0.19 -0.04 2.34 2.13 1pvdA1 THR 135 H 0.10 0.29 0.17 -0.55 8.28 8.29 1pvdA1 THR 135 HA 0.07 0.15 0.50 -0.75 4.39 4.36 1pvdA1 THR 135 HB 0.07 0.09 -0.18 -0.04 4.32 4.26 1pvdA1 THR 135 HG23 0.07 -0.02 -0.21 -0.04 1.22 1.02 1pvdA1 THR 136 H 0.11 0.27 0.19 -0.55 8.28 8.29 1pvdA1 THR 136 HA 0.19 0.20 0.85 -0.75 4.39 4.87 1pvdA1 THR 136 HB 0.33 -0.02 0.07 -0.04 4.32 4.65 1pvdA1 THR 136 HG23 0.10 0.03 -0.23 -0.04 1.22 1.08 1pvdA1 ALA 137 H 0.11 0.69 0.40 -0.55 8.40 9.05 1pvdA1 ALA 137 HA 0.09 0.18 0.73 -0.75 4.34 4.59 1pvdA1 ALA 137 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 1pvdA1 MET 138 H 0.05 0.29 0.03 -0.55 8.47 8.29 1pvdA1 MET 138 HA -0.06 0.10 0.86 -0.75 4.52 4.67 1pvdA1 MET 138 HB2 -0.06 -0.02 0.02 -0.04 2.15 2.04 1pvdA1 MET 138 HB3 0.10 -0.00 0.16 -0.04 2.03 2.24 1pvdA1 MET 138 HG2 0.09 -0.05 -0.02 -0.04 2.63 2.60 1pvdA1 MET 138 HG3 0.02 0.13 -0.22 -0.04 2.56 2.45 1pvdA1 MET 138 HE3 0.02 -0.01 0.03 -0.04 2.10 2.11 1pvdA1 ILE 139 H -0.04 0.67 0.20 -0.55 8.25 8.53 1pvdA1 ILE 139 HA -0.01 0.02 0.52 -0.75 4.18 3.96 1pvdA1 ILE 139 HB -0.04 -0.01 0.02 -0.04 1.89 1.82 1pvdA1 ILE 139 HG12 -0.04 0.13 0.03 -0.04 1.49 1.57 1pvdA1 ILE 139 HG13 -0.04 -0.01 -0.05 -0.04 1.21 1.07 1pvdA1 ILE 139 HG23 -0.03 -0.04 0.01 -0.04 0.93 0.83 1pvdA1 ILE 139 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 1pvdA1 THR 140 H -0.01 -0.01 0.24 -0.55 8.28 7.95 1pvdA1 THR 140 HA -0.03 0.14 0.62 -0.75 4.39 4.38 1pvdA1 THR 140 HB -0.02 -0.01 0.12 -0.04 4.32 4.37 1pvdA1 THR 140 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1pvdA1 ASP 141 H -0.02 0.06 0.19 -0.55 8.40 8.07 1pvdA1 ASP 141 HA -0.02 0.25 0.96 -0.75 4.63 5.07 1pvdA1 ASP 141 HB2 -0.02 0.13 -0.06 -0.04 2.71 2.73 1pvdA1 ASP 141 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.74 1pvdA1 ILE 142 H -0.03 0.26 0.15 -0.55 8.25 8.08 1pvdA1 ILE 142 HA -0.05 0.08 0.36 -0.75 4.18 3.82 1pvdA1 ILE 142 HB -0.05 0.12 -0.16 -0.04 1.89 1.76 1pvdA1 ILE 142 HG12 -0.03 0.08 0.05 -0.04 1.49 1.55 1pvdA1 ILE 142 HG13 -0.03 -0.03 0.13 -0.04 1.21 1.24 1pvdA1 ILE 142 HG23 -0.05 0.02 -0.02 -0.04 0.93 0.83 1pvdA1 ILE 142 HD13 -0.03 -0.05 0.09 -0.04 0.88 0.86 1pvdA1 ALA 143 H -0.03 0.07 -0.10 -0.55 8.40 7.79 1pvdA1 ALA 143 HA -0.04 0.15 0.40 -0.75 4.34 4.09 1pvdA1 ALA 143 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 1pvdA1 THR 144 H -0.04 0.07 -0.45 -0.55 8.28 7.32 1pvdA1 THR 144 HA -0.03 0.16 0.63 -0.75 4.39 4.39 1pvdA1 THR 144 HB -0.02 -0.09 0.02 -0.04 4.32 4.19 1pvdA1 THR 144 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 1pvdA1 ALA 145 H -0.06 0.18 -0.08 -0.55 8.40 7.90 1pvdA1 ALA 145 HA -0.04 -0.06 0.33 -0.75 4.34 3.82 1pvdA1 ALA 145 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1pvdA1 PRO 146 HA -0.25 0.04 0.41 -0.51 4.44 4.12 1pvdA1 PRO 146 HB2 -0.21 0.06 0.06 -0.04 2.28 2.15 1pvdA1 PRO 146 HB3 -0.79 0.07 0.04 -0.04 2.02 1.30 1pvdA1 PRO 146 HG2 -0.30 0.08 0.05 -0.04 2.03 1.81 1pvdA1 PRO 146 HG3 -0.55 0.00 0.02 -0.04 2.03 1.46 1pvdA1 PRO 146 HD2 -0.13 0.20 -0.17 -0.04 3.68 3.54 1pvdA1 PRO 146 HD3 -0.16 0.14 0.14 -0.04 3.65 3.73 1pvdA1 ALA 147 H -0.05 0.21 -0.17 -0.55 8.40 7.85 1pvdA1 ALA 147 HA 0.02 0.06 0.36 -0.75 4.34 4.04 1pvdA1 ALA 147 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1pvdA1 GLU 148 H -0.01 0.41 -0.19 -0.55 8.60 8.27 1pvdA1 GLU 148 HA 0.02 0.03 0.46 -0.75 4.29 4.04 1pvdA1 GLU 148 HB2 -0.01 0.06 0.06 -0.04 2.09 2.17 1pvdA1 GLU 148 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.81 1pvdA1 GLU 148 HG2 0.00 0.07 -0.03 -0.04 2.34 2.34 1pvdA1 GLU 148 HG3 0.00 -0.11 -0.06 -0.04 2.34 2.13 1pvdA1 ILE 149 H 0.02 0.59 -0.04 -0.55 8.25 8.28 1pvdA1 ILE 149 HA 0.02 -0.02 0.46 -0.75 4.18 3.88 1pvdA1 ILE 149 HB 0.18 0.14 0.12 -0.04 1.89 2.28 1pvdA1 ILE 149 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 1pvdA1 ILE 149 HG13 0.00 -0.07 -0.06 -0.04 1.21 1.04 1pvdA1 ILE 149 HG23 0.07 -0.00 -0.17 -0.04 0.93 0.78 1pvdA1 ILE 149 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 1pvdA1 ASP 150 H 0.09 0.61 -0.09 -0.55 8.40 8.46 1pvdA1 ASP 150 HA 0.04 0.02 0.30 -0.75 4.63 4.24 1pvdA1 ASP 150 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 1pvdA1 ASP 150 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.64 1pvdA1 ARG 151 H 0.04 0.54 -0.08 -0.55 8.46 8.41 1pvdA1 ARG 151 HA 0.04 0.05 0.41 -0.75 4.34 4.09 1pvdA1 ARG 151 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 1pvdA1 ARG 151 HB3 0.03 0.02 0.14 -0.04 1.80 1.96 1pvdA1 ARG 151 HG2 0.05 -0.01 -0.21 -0.04 1.67 1.45 1pvdA1 ARG 151 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 1pvdA1 ARG 151 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1pvdA1 ARG 151 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1pvdA1 CYS 152 H 0.03 0.56 -0.22 -0.55 8.50 8.33 1pvdA1 CYS 152 HA 0.05 -0.00 0.21 -0.75 4.58 4.09 1pvdA1 CYS 152 HB2 0.02 0.11 0.02 -0.04 2.97 3.08 1pvdA1 CYS 152 HB3 0.03 -0.07 -0.14 -0.04 2.97 2.74 1pvdA1 ILE 153 H 0.03 0.52 -0.24 -0.55 8.25 8.01 1pvdA1 ILE 153 HA 0.04 0.02 0.44 -0.75 4.18 3.92 1pvdA1 ILE 153 HB 0.01 0.09 0.08 -0.04 1.89 2.02 1pvdA1 ILE 153 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 1pvdA1 ILE 153 HG13 -0.00 0.09 -0.02 -0.04 1.21 1.24 1pvdA1 ILE 153 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.66 1pvdA1 ILE 153 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 1pvdA1 ARG 154 H 0.04 0.64 -0.05 -0.55 8.46 8.54 1pvdA1 ARG 154 HA 0.09 0.04 0.37 -0.75 4.34 4.09 1pvdA1 ARG 154 HB2 0.05 -0.01 0.05 -0.04 1.90 1.94 1pvdA1 ARG 154 HB3 0.06 0.05 0.15 -0.04 1.80 2.01 1pvdA1 ARG 154 HG2 0.09 -0.06 -0.29 -0.04 1.67 1.37 1pvdA1 ARG 154 HG3 0.08 0.05 -0.04 -0.04 1.67 1.72 1pvdA1 ARG 154 HD2 0.06 0.18 0.05 -0.04 3.22 3.46 1pvdA1 ARG 154 HD3 0.05 -0.10 -0.02 -0.04 3.22 3.11 1pvdA1 THR 155 H 0.07 0.62 -0.14 -0.55 8.28 8.28 1pvdA1 THR 155 HA 0.08 0.00 0.39 -0.75 4.39 4.11 1pvdA1 THR 155 HB 0.07 0.00 0.01 -0.04 4.32 4.35 1pvdA1 THR 155 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 1pvdA1 THR 156 H 0.08 0.48 -0.22 -0.55 8.28 8.06 1pvdA1 THR 156 HA 0.06 0.21 0.41 -0.75 4.39 4.32 1pvdA1 THR 156 HB 0.09 0.15 0.10 -0.04 4.32 4.62 1pvdA1 THR 156 HG23 0.08 -0.01 -0.38 -0.04 1.22 0.87 1pvdA1 TYR 157 H 0.18 0.58 -0.14 -0.55 8.29 8.36 1pvdA1 TYR 157 HA 0.00 0.11 0.63 -0.75 4.56 4.55 1pvdA1 TYR 157 HB2 0.01 -0.03 0.08 -0.04 3.06 3.08 1pvdA1 TYR 157 HB3 0.01 0.01 0.12 -0.04 2.98 3.08 1pvdA1 TYR 157 HD2 0.01 0.01 -0.09 -0.04 7.15 7.03 1pvdA1 TYR 157 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1pvdA1 VAL 158 H 0.12 0.68 0.03 -0.55 8.24 8.52 1pvdA1 VAL 158 HA -0.07 0.09 0.49 -0.75 4.13 3.88 1pvdA1 VAL 158 HB 0.08 0.02 0.07 -0.04 2.12 2.25 1pvdA1 VAL 158 HG13 0.07 -0.04 -0.19 -0.04 0.97 0.78 1pvdA1 VAL 158 HG23 0.12 0.00 -0.01 -0.04 0.95 1.03 1pvdA1 THR 159 H 0.05 0.65 0.01 -0.55 8.28 8.45 1pvdA1 THR 159 HA 0.14 0.07 0.80 -0.75 4.39 4.64 1pvdA1 THR 159 HB 0.07 -0.08 0.02 -0.04 4.32 4.29 1pvdA1 THR 159 HG23 0.07 -0.02 0.01 -0.04 1.22 1.24 1pvdA1 GLN 160 H -0.03 0.41 -0.37 -0.55 8.47 7.93 1pvdA1 GLN 160 HA -0.08 0.16 0.27 -0.75 4.36 3.96 1pvdA1 GLN 160 HB2 -0.24 0.00 -0.12 -0.04 2.15 1.76 1pvdA1 GLN 160 HB3 -0.11 0.04 -0.04 -0.04 2.02 1.87 1pvdA1 GLN 160 HG2 -0.41 0.08 -0.13 -0.04 2.40 1.90 1pvdA1 GLN 160 HG3 -0.57 0.08 -0.06 -0.04 2.39 1.80 1pvdA1 GLN 160 HE21 -0.13 0.25 0.28 -0.04 6.97 7.34 1pvdA1 GLN 160 HE22 -0.37 0.53 0.29 -0.04 7.69 8.10 1pvdA1 ARG 161 H 0.00 0.28 -0.06 -0.55 8.46 8.13 1pvdA1 ARG 161 HA -0.09 0.23 0.50 -0.75 4.34 4.23 1pvdA1 ARG 161 HB2 -0.06 -0.07 -0.15 -0.04 1.90 1.57 1pvdA1 ARG 161 HB3 -0.06 -0.06 0.01 -0.04 1.80 1.65 1pvdA1 ARG 161 HG2 -0.50 0.04 0.21 -0.04 1.67 1.38 1pvdA1 ARG 161 HG3 -0.31 0.22 -0.36 -0.04 1.67 1.19 1pvdA1 ARG 161 HD2 -0.38 -0.03 -0.07 -0.04 3.22 2.70 1pvdA1 ARG 161 HD3 -0.65 -0.09 -0.06 -0.04 3.22 2.38 1pvdA1 PRO 162 HA 0.08 0.38 0.76 -0.51 4.44 5.14 1pvdA1 PRO 162 HB2 0.11 0.01 0.11 -0.04 2.28 2.46 1pvdA1 PRO 162 HB3 0.08 -0.02 0.18 -0.04 2.02 2.21 1pvdA1 PRO 162 HG2 0.08 0.14 0.15 -0.04 2.03 2.35 1pvdA1 PRO 162 HG3 0.03 -0.02 0.07 -0.04 2.03 2.06 1pvdA1 PRO 162 HD2 0.13 0.06 0.18 -0.04 3.68 4.01 1pvdA1 PRO 162 HD3 -0.03 0.41 0.01 -0.04 3.65 4.00 1pvdA1 VAL 163 H 0.11 0.40 0.45 -0.55 8.24 8.64 1pvdA1 VAL 163 HA 0.12 0.20 0.93 -0.75 4.13 4.63 1pvdA1 VAL 163 HB 0.07 -0.02 0.06 -0.04 2.12 2.19 1pvdA1 VAL 163 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 1pvdA1 VAL 163 HG23 0.08 0.04 -0.22 -0.04 0.95 0.81 1pvdA1 TYR 164 H 0.21 0.42 0.31 -0.55 8.29 8.68 1pvdA1 TYR 164 HA 0.00 0.21 0.85 -0.75 4.56 4.87 1pvdA1 TYR 164 HB2 0.06 0.07 -0.06 -0.04 3.06 3.09 1pvdA1 TYR 164 HB3 0.04 -0.02 0.19 -0.04 2.98 3.15 1pvdA1 TYR 164 HD2 -0.09 0.00 -0.14 -0.04 7.15 6.87 1pvdA1 TYR 164 HE2 -0.22 -0.06 -0.13 -0.04 6.85 6.40 1pvdA1 LEU 165 H -0.39 0.77 0.35 -0.55 8.37 8.56 1pvdA1 LEU 165 HA -0.11 0.16 0.89 -0.75 4.35 4.53 1pvdA1 LEU 165 HB2 -0.07 0.04 -0.21 -0.04 1.64 1.36 1pvdA1 LEU 165 HB3 -0.14 -0.05 0.08 -0.04 1.64 1.50 1pvdA1 LEU 165 HG -0.04 0.06 -0.11 -0.04 1.64 1.51 1pvdA1 LEU 165 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.71 1pvdA1 LEU 165 HD23 -0.07 -0.03 -0.25 -0.04 0.89 0.50 1pvdA1 GLY 166 H -0.16 0.87 0.40 -0.55 8.43 8.99 1pvdA1 GLY 166 HA2 -0.24 0.11 0.78 -0.51 4.01 4.15 1pvdA1 GLY 166 HA3 -0.11 -0.03 0.44 -0.51 4.01 3.80 1pvdA1 LEU 167 H -0.08 0.68 0.32 -0.55 8.37 8.74 1pvdA1 LEU 167 HA -0.05 0.16 0.85 -0.75 4.35 4.56 1pvdA1 LEU 167 HB2 -0.08 0.03 -0.11 -0.04 1.64 1.44 1pvdA1 LEU 167 HB3 -0.04 -0.05 0.16 -0.04 1.64 1.67 1pvdA1 LEU 167 HG -0.04 -0.01 -0.12 -0.04 1.64 1.43 1pvdA1 LEU 167 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 1pvdA1 LEU 167 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.67 1pvdA1 PRO 168 HA -0.07 0.16 0.36 -0.51 4.44 4.38 1pvdA1 PRO 168 HB2 -0.05 -0.10 -0.03 -0.04 2.28 2.06 1pvdA1 PRO 168 HB3 -0.08 0.06 0.02 -0.04 2.02 1.97 1pvdA1 PRO 168 HG2 -0.05 0.22 0.11 -0.04 2.03 2.28 1pvdA1 PRO 168 HG3 -0.06 -0.01 0.05 -0.04 2.03 1.97 1pvdA1 PRO 168 HD2 -0.04 0.03 0.16 -0.04 3.68 3.79 1pvdA1 PRO 168 HD3 -0.04 0.24 0.08 -0.04 3.65 3.88 1pvdA1 ALA 169 H 0.00 0.43 0.18 -0.55 8.40 8.47 1pvdA1 ALA 169 HA 0.03 0.10 0.40 -0.75 4.34 4.12 1pvdA1 ALA 169 HB3 0.13 0.01 0.14 -0.04 1.41 1.64 1pvdA1 ASN 170 H -0.01 0.08 -0.18 -0.55 8.53 7.88 1pvdA1 ASN 170 HA 0.00 0.13 0.48 -0.75 4.76 4.62 1pvdA1 ASN 170 HB2 -0.01 0.04 0.09 -0.04 2.88 2.95 1pvdA1 ASN 170 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 1pvdA1 ASN 170 HD21 -0.03 0.01 -0.10 -0.04 7.03 6.86 1pvdA1 ASN 170 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.58 1pvdA1 LEU 171 H -0.02 0.31 -0.42 -0.55 8.37 7.69 1pvdA1 LEU 171 HA -0.02 0.14 0.69 -0.75 4.35 4.41 1pvdA1 LEU 171 HB2 -0.03 0.22 -0.04 -0.04 1.64 1.75 1pvdA1 LEU 171 HB3 -0.03 -0.02 -0.16 -0.04 1.64 1.39 1pvdA1 LEU 171 HG -0.03 -0.01 -0.16 -0.04 1.64 1.39 1pvdA1 LEU 171 HD13 -0.03 0.01 -0.35 -0.04 0.93 0.51 1pvdA1 LEU 171 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1pvdA1 VAL 172 H -0.01 0.29 -0.13 -0.55 8.24 7.85 1pvdA1 VAL 172 HA -0.01 0.02 0.43 -0.75 4.13 3.82 1pvdA1 VAL 172 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 1pvdA1 VAL 172 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 1pvdA1 VAL 172 HG23 0.02 0.00 -0.28 -0.04 0.95 0.65 1pvdA1 ASP 173 H -0.00 0.13 -0.72 -0.55 8.40 7.26 1pvdA1 ASP 173 HA 0.01 0.19 0.96 -0.75 4.63 5.04 1pvdA1 ASP 173 HB2 0.00 0.03 -0.03 -0.04 2.71 2.67 1pvdA1 ASP 173 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 1pvdA1 LEU 174 H -0.01 0.40 -0.25 -0.55 8.37 7.97 1pvdA1 LEU 174 HA -0.01 0.05 0.61 -0.75 4.35 4.25 1pvdA1 LEU 174 HB2 -0.02 0.17 0.26 -0.04 1.64 2.00 1pvdA1 LEU 174 HB3 -0.03 0.03 0.08 -0.04 1.64 1.67 1pvdA1 LEU 174 HG -0.02 -0.01 0.08 -0.04 1.64 1.65 1pvdA1 LEU 174 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 1pvdA1 LEU 174 HD23 -0.02 -0.01 0.09 -0.04 0.89 0.90 1pvdA1 ASN 175 H -0.01 0.11 0.12 -0.55 8.53 8.21 1pvdA1 ASN 175 HA -0.01 0.16 0.53 -0.75 4.76 4.69 1pvdA1 ASN 175 HB2 -0.01 -0.04 0.00 -0.04 2.88 2.79 1pvdA1 ASN 175 HB3 -0.01 0.03 -0.19 -0.04 2.79 2.58 1pvdA1 ASN 175 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1pvdA1 ASN 175 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 1pvdA1 VAL 176 H -0.01 1.04 0.39 -0.55 8.24 9.11 1pvdA1 VAL 176 HA -0.06 0.12 0.64 -0.75 4.13 4.07 1pvdA1 VAL 176 HB -0.09 -0.00 -0.21 -0.04 2.12 1.78 1pvdA1 VAL 176 HG13 -0.24 0.01 -0.16 -0.04 0.97 0.54 1pvdA1 VAL 176 HG23 -0.15 0.01 -0.10 -0.04 0.95 0.68 1pvdA1 PRO 177 HA 0.00 0.17 0.71 -0.51 4.44 4.81 1pvdA1 PRO 177 HB2 -0.00 -0.03 0.14 -0.04 2.28 2.35 1pvdA1 PRO 177 HB3 -0.00 0.12 0.15 -0.04 2.02 2.25 1pvdA1 PRO 177 HG2 -0.02 0.07 0.11 -0.04 2.03 2.14 1pvdA1 PRO 177 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 1pvdA1 PRO 177 HD2 -0.07 0.11 0.21 -0.04 3.68 3.89 1pvdA1 PRO 177 HD3 -0.06 0.15 0.25 -0.04 3.65 3.95 1pvdA1 ALA 178 H 0.02 0.46 0.24 -0.55 8.40 8.58 1pvdA1 ALA 178 HA 0.09 0.06 0.40 -0.75 4.34 4.13 1pvdA1 ALA 178 HB3 0.03 0.04 -0.13 -0.04 1.41 1.32 1pvdA1 LYS 179 H 0.03 0.10 -0.33 -0.55 8.42 7.66 1pvdA1 LYS 179 HA 0.03 0.11 0.33 -0.75 4.32 4.03 1pvdA1 LYS 179 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 1pvdA1 LYS 179 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1pvdA1 LYS 179 HG2 0.01 -0.08 -0.02 -0.04 1.46 1.34 1pvdA1 LYS 179 HG3 0.02 0.04 -0.16 -0.04 1.46 1.31 1pvdA1 LYS 179 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1pvdA1 LYS 179 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1pvdA1 LYS 179 HE2 0.01 0.03 -0.14 -0.04 2.99 2.85 1pvdA1 LYS 179 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1pvdA1 LEU 180 H 0.07 0.34 -0.48 -0.55 8.37 7.75 1pvdA1 LEU 180 HA 0.06 0.06 0.46 -0.75 4.35 4.18 1pvdA1 LEU 180 HB2 0.20 0.08 0.08 -0.04 1.64 1.95 1pvdA1 LEU 180 HB3 0.17 0.00 -0.00 -0.04 1.64 1.77 1pvdA1 LEU 180 HG 0.01 0.01 0.06 -0.04 1.64 1.69 1pvdA1 LEU 180 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.79 1pvdA1 LEU 180 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1pvdA1 LEU 181 H 0.11 0.25 -0.20 -0.55 8.37 7.99 1pvdA1 LEU 181 HA -0.01 0.10 0.26 -0.75 4.35 3.95 1pvdA1 LEU 181 HB2 0.02 0.14 0.03 -0.04 1.64 1.79 1pvdA1 LEU 181 HB3 -0.05 0.04 -0.00 -0.04 1.64 1.58 1pvdA1 LEU 181 HG 0.13 -0.12 -0.04 -0.04 1.64 1.57 1pvdA1 LEU 181 HD13 0.07 0.01 0.01 -0.04 0.93 0.97 1pvdA1 LEU 181 HD23 -0.47 0.02 -0.07 -0.04 0.89 0.32 1pvdA1 GLN 182 H 0.03 0.22 -0.80 -0.55 8.47 7.37 1pvdA1 GLN 182 HA 0.00 0.07 0.43 -0.75 4.36 4.11 1pvdA1 GLN 182 HB2 0.01 -0.06 0.06 -0.04 2.15 2.13 1pvdA1 GLN 182 HB3 0.02 -0.06 0.03 -0.04 2.02 1.96 1pvdA1 GLN 182 HG2 0.02 0.36 0.07 -0.04 2.40 2.81 1pvdA1 GLN 182 HG3 0.01 0.02 -0.36 -0.04 2.39 2.03 1pvdA1 GLN 182 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 1pvdA1 GLN 182 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1pvdA1 THR 183 H 0.02 0.42 -0.18 -0.55 8.28 7.99 1pvdA1 THR 183 HA 0.01 0.11 0.76 -0.75 4.39 4.51 1pvdA1 THR 183 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1pvdA1 THR 183 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1pvdA1 PRO 184 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1pvdA1 PRO 184 HB2 -0.02 0.12 -0.06 -0.04 2.28 2.28 1pvdA1 PRO 184 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 1pvdA1 PRO 184 HG2 -0.00 -0.05 -0.05 -0.04 2.03 1.89 1pvdA1 PRO 184 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1pvdA1 PRO 184 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 1pvdA1 PRO 184 HD3 -0.00 0.27 0.04 -0.04 3.65 3.91 1pvdA1 ILE 185 H -0.03 0.12 0.10 -0.55 8.25 7.88 1pvdA1 ILE 185 HA 0.01 0.00 0.49 -0.75 4.18 3.93 1pvdA1 ILE 185 HB -0.04 0.03 0.05 -0.04 1.89 1.88 1pvdA1 ILE 185 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 1pvdA1 ILE 185 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 1pvdA1 ILE 185 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 1pvdA1 ILE 185 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 1pvdA1 ASP 186 H 0.02 0.10 0.13 -0.55 8.40 8.10 1pvdA1 ASP 186 HA 0.02 0.10 0.59 -0.75 4.63 4.59 1pvdA1 ASP 186 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1pvdA1 ASP 186 HB3 0.03 -0.00 0.14 -0.04 2.70 2.83 1pvdA1 MET 187 H 0.04 0.18 0.12 -0.55 8.47 8.26 1pvdA1 MET 187 HA 0.10 0.21 0.67 -0.75 4.52 4.75 1pvdA1 MET 187 HB2 0.13 -0.01 0.03 -0.04 2.15 2.26 1pvdA1 MET 187 HB3 0.27 0.05 0.11 -0.04 2.03 2.41 1pvdA1 MET 187 HG2 -0.03 0.06 -0.07 -0.04 2.63 2.54 1pvdA1 MET 187 HG3 -0.12 0.07 -0.04 -0.04 2.56 2.43 1pvdA1 MET 187 HE3 0.39 0.04 0.05 -0.04 2.10 2.54 1pvdA1 SER 188 H 0.06 -0.02 -0.24 -0.55 8.46 7.71 1pvdA1 SER 188 HA 0.07 0.04 0.38 -0.75 4.49 4.23 1pvdA1 SER 188 HB2 0.08 0.03 0.06 -0.04 3.95 4.07 1pvdA1 SER 188 HB3 0.06 -0.05 0.06 -0.04 3.93 3.95 1pvdA1 LEU 189 H 0.11 0.06 0.16 -0.55 8.37 8.15 1pvdA1 LEU 189 HA 0.12 0.15 0.73 -0.75 4.35 4.60 1pvdA1 LEU 189 HB2 0.09 -0.08 0.10 -0.04 1.64 1.70 1pvdA1 LEU 189 HB3 0.27 0.10 0.03 -0.04 1.64 1.99 1pvdA1 LEU 189 HG 0.02 0.09 0.01 -0.04 1.64 1.73 1pvdA1 LEU 189 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.81 1pvdA1 LEU 189 HD23 0.08 0.03 0.03 -0.04 0.89 0.99 1pvdA1 LYS 190 H 0.14 0.12 0.15 -0.55 8.42 8.27 1pvdA1 LYS 190 HA 0.07 0.08 0.55 -0.75 4.32 4.27 1pvdA1 LYS 190 HB2 0.08 -0.03 0.15 -0.04 1.87 2.03 1pvdA1 LYS 190 HB3 0.04 0.09 0.06 -0.04 1.79 1.93 1pvdA1 LYS 190 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1pvdA1 LYS 190 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 1pvdA1 LYS 190 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1pvdA1 LYS 190 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1pvdA1 LYS 190 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1pvdA1 LYS 190 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1pvdA1 PRO 191 HA -0.91 0.03 0.47 -0.51 4.44 3.52 1pvdA1 PRO 191 HB2 -0.22 0.07 0.03 -0.04 2.28 2.11 1pvdA1 PRO 191 HB3 -0.28 0.03 0.11 -0.04 2.02 1.83 1pvdA1 PRO 191 HG2 -0.08 -0.00 0.03 -0.04 2.03 1.94 1pvdA1 PRO 191 HG3 -0.07 0.04 0.07 -0.04 2.03 2.02 1pvdA1 PRO 191 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1pvdA1 PRO 191 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 1pvdA1 ASN 192 H -0.50 0.07 0.12 -0.55 8.53 7.68 1pvdA1 ASN 192 HA -0.05 0.23 0.67 -0.75 4.76 4.86 1pvdA1 ASN 192 HB2 -0.12 -0.03 -0.01 -0.04 2.88 2.68 1pvdA1 ASN 192 HB3 -0.02 0.01 -0.01 -0.04 2.79 2.72 1pvdA1 ASN 192 HD21 0.26 0.22 0.10 -0.04 7.03 7.57 1pvdA1 ASN 192 HD22 0.09 -0.01 -0.01 -0.04 7.74 7.77 1pvdA1 ASP 193 H -0.01 0.19 0.10 -0.55 8.40 8.14 1pvdA1 ASP 193 HA -0.02 0.07 0.40 -0.75 4.63 4.33 1pvdA1 ASP 193 HB2 0.01 0.14 0.13 -0.04 2.71 2.96 1pvdA1 ASP 193 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 1pvdA1 ALA 194 H -0.03 0.18 0.23 -0.55 8.40 8.23 1pvdA1 ALA 194 HA -0.04 0.10 0.47 -0.75 4.34 4.12 1pvdA1 ALA 194 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1pvdA1 GLU 195 H -0.00 0.10 -0.05 -0.55 8.60 8.10 1pvdA1 GLU 195 HA -0.00 0.14 0.35 -0.75 4.29 4.02 1pvdA1 GLU 195 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 1pvdA1 GLU 195 HB3 0.02 0.06 -0.07 -0.04 1.99 1.96 1pvdA1 GLU 195 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 1pvdA1 GLU 195 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 1pvdA1 SER 196 H 0.02 0.07 -0.22 -0.55 8.46 7.79 1pvdA1 SER 196 HA 0.10 0.13 0.48 -0.75 4.49 4.44 1pvdA1 SER 196 HB2 0.05 0.04 -0.02 -0.04 3.95 3.98 1pvdA1 SER 196 HB3 0.16 0.04 -0.03 -0.04 3.93 4.05 1pvdA1 GLU 197 H -0.01 0.49 -0.22 -0.55 8.60 8.31 1pvdA1 GLU 197 HA -0.08 0.02 0.32 -0.75 4.29 3.80 1pvdA1 GLU 197 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.00 1pvdA1 GLU 197 HB3 -0.04 0.12 0.04 -0.04 1.99 2.08 1pvdA1 GLU 197 HG2 -0.02 0.00 -0.28 -0.04 2.34 2.01 1pvdA1 GLU 197 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.18 1pvdA1 LYS 198 H -0.03 0.61 -0.10 -0.55 8.42 8.35 1pvdA1 LYS 198 HA -0.03 0.02 0.40 -0.75 4.32 3.95 1pvdA1 LYS 198 HB2 -0.02 0.05 0.11 -0.04 1.87 1.98 1pvdA1 LYS 198 HB3 -0.01 0.07 0.12 -0.04 1.79 1.92 1pvdA1 LYS 198 HG2 -0.01 0.00 -0.18 -0.04 1.46 1.23 1pvdA1 LYS 198 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1pvdA1 LYS 198 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1pvdA1 LYS 198 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 1pvdA1 LYS 198 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1pvdA1 LYS 198 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1pvdA1 GLU 199 H -0.03 0.39 -0.42 -0.55 8.60 8.00 1pvdA1 GLU 199 HA -0.02 -0.00 0.30 -0.75 4.29 3.82 1pvdA1 GLU 199 HB2 0.05 0.08 0.17 -0.04 2.09 2.34 1pvdA1 GLU 199 HB3 0.01 0.11 0.14 -0.04 1.99 2.20 1pvdA1 GLU 199 HG2 0.09 -0.02 -0.09 -0.04 2.34 2.28 1pvdA1 GLU 199 HG3 0.06 -0.03 0.05 -0.04 2.34 2.38 1pvdA1 VAL 200 H -0.23 0.50 -0.14 -0.55 8.24 7.82 1pvdA1 VAL 200 HA -0.43 0.01 0.38 -0.75 4.13 3.33 1pvdA1 VAL 200 HB -0.25 0.10 0.15 -0.04 2.12 2.08 1pvdA1 VAL 200 HG13 -0.29 -0.01 -0.19 -0.04 0.97 0.43 1pvdA1 VAL 200 HG23 -0.93 0.04 -0.03 -0.04 0.95 -0.01 1pvdA1 ILE 201 H -0.11 0.54 -0.06 -0.55 8.25 8.08 1pvdA1 ILE 201 HA -0.04 0.01 0.47 -0.75 4.18 3.87 1pvdA1 ILE 201 HB -0.03 0.10 0.14 -0.04 1.89 2.06 1pvdA1 ILE 201 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1pvdA1 ILE 201 HG13 -0.03 -0.04 0.04 -0.04 1.21 1.14 1pvdA1 ILE 201 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1pvdA1 ILE 201 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1pvdA1 ASP 202 H -0.04 0.57 -0.10 -0.55 8.40 8.28 1pvdA1 ASP 202 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1pvdA1 ASP 202 HB2 -0.02 0.13 0.12 -0.04 2.71 2.89 1pvdA1 ASP 202 HB3 -0.01 -0.04 -0.05 -0.04 2.70 2.57 1pvdA1 THR 203 H -0.05 0.50 -0.16 -0.55 8.28 8.03 1pvdA1 THR 203 HA -0.01 0.02 0.53 -0.75 4.39 4.18 1pvdA1 THR 203 HB -0.08 0.07 0.10 -0.04 4.32 4.37 1pvdA1 THR 203 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 1pvdA1 ILE 204 H -0.06 0.61 -0.15 -0.55 8.25 8.10 1pvdA1 ILE 204 HA -0.02 0.01 0.45 -0.75 4.18 3.86 1pvdA1 ILE 204 HB -0.02 0.09 0.16 -0.04 1.89 2.08 1pvdA1 ILE 204 HG12 -0.11 -0.06 0.01 -0.04 1.49 1.29 1pvdA1 ILE 204 HG13 -0.13 0.14 0.09 -0.04 1.21 1.27 1pvdA1 ILE 204 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 1pvdA1 ILE 204 HD13 -0.27 -0.04 -0.13 -0.04 0.88 0.40 1pvdA1 LEU 205 H -0.00 0.56 -0.10 -0.55 8.37 8.28 1pvdA1 LEU 205 HA 0.04 0.03 0.38 -0.75 4.35 4.04 1pvdA1 LEU 205 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 1pvdA1 LEU 205 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1pvdA1 LEU 205 HG 0.01 0.14 0.07 -0.04 1.64 1.83 1pvdA1 LEU 205 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 1pvdA1 LEU 205 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1pvdA1 ALA 206 H 0.01 0.35 -0.38 -0.55 8.40 7.83 1pvdA1 ALA 206 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1pvdA1 ALA 206 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1pvdA1 LEU 207 H 0.01 0.47 -0.11 -0.55 8.37 8.19 1pvdA1 LEU 207 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 1pvdA1 LEU 207 HB2 0.00 0.18 0.24 -0.04 1.64 2.02 1pvdA1 LEU 207 HB3 0.00 0.00 -0.01 -0.04 1.64 1.59 1pvdA1 LEU 207 HG -0.01 -0.02 0.01 -0.04 1.64 1.59 1pvdA1 LEU 207 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1pvdA1 LEU 207 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1pvdA1 VAL 208 H 0.03 0.56 -0.20 -0.55 8.24 8.09 1pvdA1 VAL 208 HA 0.03 -0.02 0.34 -0.75 4.13 3.72 1pvdA1 VAL 208 HB 0.08 0.04 0.10 -0.04 2.12 2.29 1pvdA1 VAL 208 HG13 0.23 0.03 -0.27 -0.04 0.97 0.92 1pvdA1 VAL 208 HG23 0.13 0.02 -0.06 -0.04 0.95 0.99 1pvdA1 LYS 209 H 0.04 0.45 -0.17 -0.55 8.42 8.19 1pvdA1 LYS 209 HA 0.06 0.28 0.48 -0.75 4.32 4.39 1pvdA1 LYS 209 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 1pvdA1 LYS 209 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 1pvdA1 LYS 209 HG2 0.04 0.06 0.20 -0.04 1.46 1.72 1pvdA1 LYS 209 HG3 0.03 0.18 0.10 -0.04 1.46 1.73 1pvdA1 LYS 209 HD2 0.03 -0.02 0.03 -0.04 1.69 1.68 1pvdA1 LYS 209 HD3 0.03 -0.05 0.02 -0.04 1.68 1.63 1pvdA1 LYS 209 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1pvdA1 LYS 209 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1pvdA1 ASP 210 H 0.02 0.30 -0.30 -0.55 8.40 7.87 1pvdA1 ASP 210 HA 0.02 0.16 0.80 -0.75 4.63 4.85 1pvdA1 ASP 210 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1pvdA1 ASP 210 HB3 0.00 -0.09 0.17 -0.04 2.70 2.74 1pvdA1 ALA 211 H -0.00 0.50 -0.32 -0.55 8.40 8.03 1pvdA1 ALA 211 HA -0.03 -0.04 0.59 -0.75 4.34 4.11 1pvdA1 ALA 211 HB3 -0.12 0.01 -0.05 -0.04 1.41 1.20 1pvdA1 LYS 212 H -0.02 0.00 0.19 -0.55 8.42 8.04 1pvdA1 LYS 212 HA 0.07 0.22 0.61 -0.75 4.32 4.46 1pvdA1 LYS 212 HB2 0.00 -0.06 0.14 -0.04 1.87 1.91 1pvdA1 LYS 212 HB3 0.01 0.01 0.08 -0.04 1.79 1.86 1pvdA1 LYS 212 HG2 0.01 0.08 -0.04 -0.04 1.46 1.46 1pvdA1 LYS 212 HG3 0.00 -0.07 0.03 -0.04 1.46 1.39 1pvdA1 LYS 212 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1pvdA1 LYS 212 HD3 0.03 0.14 -0.16 -0.04 1.68 1.66 1pvdA1 LYS 212 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.87 1pvdA1 LYS 212 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1pvdA1 ASN 213 H -0.04 -0.10 0.04 -0.55 8.53 7.89 1pvdA1 ASN 213 HA 0.07 0.34 0.91 -0.75 4.76 5.32 1pvdA1 ASN 213 HB2 0.01 -0.00 -0.04 -0.04 2.88 2.81 1pvdA1 ASN 213 HB3 -0.03 -0.12 0.28 -0.04 2.79 2.88 1pvdA1 ASN 213 HD21 -0.00 0.04 -0.07 -0.04 7.03 6.96 1pvdA1 ASN 213 HD22 -0.02 0.05 -0.14 -0.04 7.74 7.59 1pvdA1 PRO 214 HA -0.24 0.17 0.75 -0.51 4.44 4.61 1pvdA1 PRO 214 HB2 -0.94 0.01 -0.07 -0.04 2.28 1.23 1pvdA1 PRO 214 HB3 -0.50 -0.03 -0.03 -0.04 2.02 1.42 1pvdA1 PRO 214 HG2 -2.09 0.02 0.00 -0.04 2.03 -0.07 1pvdA1 PRO 214 HG3 -1.42 0.15 -0.06 -0.04 2.03 0.66 1pvdA1 PRO 214 HD2 -0.21 0.19 0.09 -0.04 3.68 3.71 1pvdA1 PRO 214 HD3 -0.21 0.12 -0.62 -0.04 3.65 2.90 1pvdA1 VAL 215 H -0.13 0.53 0.42 -0.55 8.24 8.51 1pvdA1 VAL 215 HA 0.02 0.29 0.86 -0.75 4.13 4.54 1pvdA1 VAL 215 HB 0.20 0.04 0.01 -0.04 2.12 2.33 1pvdA1 VAL 215 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1pvdA1 VAL 215 HG23 -0.12 -0.03 -0.10 -0.04 0.95 0.65 1pvdA1 ILE 216 H 0.12 0.96 0.38 -0.55 8.25 9.17 1pvdA1 ILE 216 HA 0.05 0.14 1.01 -0.75 4.18 4.62 1pvdA1 ILE 216 HB 0.03 0.08 0.06 -0.04 1.89 2.02 1pvdA1 ILE 216 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.38 1pvdA1 ILE 216 HG13 0.20 -0.01 -0.35 -0.04 1.21 1.00 1pvdA1 ILE 216 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1pvdA1 ILE 216 HD13 -0.03 0.04 -0.21 -0.04 0.88 0.63 1pvdA1 LEU 217 H 0.01 0.80 0.34 -0.55 8.37 8.97 1pvdA1 LEU 217 HA 0.08 0.26 0.89 -0.75 4.35 4.83 1pvdA1 LEU 217 HB2 -0.04 0.07 -0.19 -0.04 1.64 1.44 1pvdA1 LEU 217 HB3 -0.01 -0.11 0.04 -0.04 1.64 1.52 1pvdA1 LEU 217 HG 0.02 -0.09 -0.32 -0.04 1.64 1.21 1pvdA1 LEU 217 HD13 0.04 0.03 -0.22 -0.04 0.93 0.73 1pvdA1 LEU 217 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 1pvdA1 ALA 218 H 0.05 0.82 0.33 -0.55 8.40 9.06 1pvdA1 ALA 218 HA -0.04 0.11 0.87 -0.75 4.34 4.53 1pvdA1 ALA 218 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1pvdA1 ASP 219 H -0.03 0.60 0.21 -0.55 8.40 8.63 1pvdA1 ASP 219 HA -0.00 0.02 0.82 -0.75 4.63 4.71 1pvdA1 ASP 219 HB2 -0.01 0.07 -0.23 -0.04 2.71 2.50 1pvdA1 ASP 219 HB3 -0.03 0.11 -0.35 -0.04 2.70 2.39 1pvdA1 ALA 220 H -0.01 -0.02 0.09 -0.55 8.40 7.91 1pvdA1 ALA 220 HA -0.02 0.21 0.18 -0.75 4.34 3.96 1pvdA1 ALA 220 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 1pvdA1 CYS 221 H -0.03 0.47 0.06 -0.55 8.50 8.45 1pvdA1 CYS 221 HA 0.02 0.17 0.97 -0.75 4.58 4.98 1pvdA1 CYS 221 HB2 -0.09 0.00 0.12 -0.04 2.97 2.96 1pvdA1 CYS 221 HB3 0.01 -0.08 0.24 -0.04 2.97 3.11 1pvdA1 CYS 222 H -0.02 0.51 -0.35 -0.55 8.50 8.09 1pvdA1 CYS 222 HA -0.04 0.01 0.44 -0.75 4.58 4.24 1pvdA1 CYS 222 HB2 -0.05 0.08 0.10 -0.04 2.97 3.05 1pvdA1 CYS 222 HB3 -0.04 0.12 0.08 -0.04 2.97 3.09 1pvdA1 SER 223 H -0.00 0.21 0.04 -0.55 8.46 8.16 1pvdA1 SER 223 HA 0.02 0.08 0.70 -0.75 4.49 4.53 1pvdA1 SER 223 HB2 0.02 0.07 0.19 -0.04 3.95 4.19 1pvdA1 SER 223 HB3 0.14 0.13 -0.02 -0.04 3.93 4.14 1pvdA1 ARG 224 H 0.03 0.16 0.16 -0.55 8.46 8.26 1pvdA1 ARG 224 HA -0.01 0.19 0.50 -0.75 4.34 4.27 1pvdA1 ARG 224 HB2 0.00 -0.04 0.21 -0.04 1.90 2.04 1pvdA1 ARG 224 HB3 -0.09 0.10 0.19 -0.04 1.80 1.96 1pvdA1 ARG 224 HG2 0.03 0.07 0.13 -0.04 1.67 1.86 1pvdA1 ARG 224 HG3 0.05 0.06 0.12 -0.04 1.67 1.85 1pvdA1 ARG 224 HD2 0.14 -0.07 0.06 -0.04 3.22 3.31 1pvdA1 ARG 224 HD3 0.08 -0.11 0.16 -0.04 3.22 3.31 1pvdA1 HIS 225 H 0.04 -0.02 -0.61 -0.55 8.41 7.27 1pvdA1 HIS 225 HA -0.07 0.41 0.96 -0.75 4.63 5.17 1pvdA1 HIS 225 HB2 -0.07 0.23 0.18 -0.04 3.26 3.56 1pvdA1 HIS 225 HB3 -0.06 -0.17 0.24 -0.04 3.20 3.16 1pvdA1 HIS 225 HD2 -0.07 -0.05 0.08 -0.04 6.97 6.89 1pvdA1 HIS 225 HE1 0.13 0.15 -0.02 -0.04 7.75 7.97 1pvdA1 ASP 226 H -0.04 0.45 -0.47 -0.55 8.40 7.79 1pvdA1 ASP 226 HA -0.03 0.08 0.39 -0.75 4.63 4.32 1pvdA1 ASP 226 HB2 -0.08 0.12 -0.24 -0.04 2.71 2.48 1pvdA1 ASP 226 HB3 -0.03 0.15 0.11 -0.04 2.70 2.89 1pvdA1 VAL 227 H -0.01 0.30 -0.46 -0.55 8.24 7.52 1pvdA1 VAL 227 HA -0.06 -0.14 0.55 -0.75 4.13 3.73 1pvdA1 VAL 227 HB -0.04 0.17 0.06 -0.04 2.12 2.27 1pvdA1 VAL 227 HG13 -0.12 -0.03 -0.01 -0.04 0.97 0.76 1pvdA1 VAL 227 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.83 1pvdA1 LYS 228 H -0.02 0.31 -0.31 -0.55 8.42 7.84 1pvdA1 LYS 228 HA -0.04 0.03 0.33 -0.75 4.32 3.89 1pvdA1 LYS 228 HB2 -0.00 0.07 0.06 -0.04 1.87 1.95 1pvdA1 LYS 228 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 1pvdA1 LYS 228 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1pvdA1 LYS 228 HG3 -0.01 0.07 0.10 -0.04 1.46 1.58 1pvdA1 LYS 228 HD2 0.04 0.05 0.01 -0.04 1.69 1.74 1pvdA1 LYS 228 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1pvdA1 LYS 228 HE2 0.05 0.08 -0.02 -0.04 2.99 3.06 1pvdA1 LYS 228 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.97 1pvdA1 ALA 229 H -0.03 0.26 -0.12 -0.55 8.40 7.97 1pvdA1 ALA 229 HA -0.03 0.11 0.58 -0.75 4.34 4.26 1pvdA1 ALA 229 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1pvdA1 GLU 230 H -0.05 0.15 -0.11 -0.55 8.60 8.04 1pvdA1 GLU 230 HA -0.06 0.06 0.33 -0.75 4.29 3.87 1pvdA1 GLU 230 HB2 -0.09 0.08 0.13 -0.04 2.09 2.17 1pvdA1 GLU 230 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.81 1pvdA1 GLU 230 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.21 1pvdA1 GLU 230 HG3 -0.05 0.01 -0.03 -0.04 2.34 2.23 1pvdA1 THR 231 H -0.09 0.55 -0.29 -0.55 8.28 7.91 1pvdA1 THR 231 HA -0.15 0.00 0.37 -0.75 4.39 3.86 1pvdA1 THR 231 HB -0.08 0.12 0.03 -0.04 4.32 4.35 1pvdA1 THR 231 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.96 1pvdA1 LYS 232 H -0.07 0.37 -0.27 -0.55 8.42 7.90 1pvdA1 LYS 232 HA -0.10 0.02 0.55 -0.75 4.32 4.04 1pvdA1 LYS 232 HB2 -0.03 0.12 0.23 -0.04 1.87 2.14 1pvdA1 LYS 232 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.75 1pvdA1 LYS 232 HG2 -0.06 -0.09 0.08 -0.04 1.46 1.35 1pvdA1 LYS 232 HG3 -0.04 0.45 0.22 -0.04 1.46 2.05 1pvdA1 LYS 232 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 1pvdA1 LYS 232 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 1pvdA1 LYS 232 HE2 -0.03 0.07 0.10 -0.04 2.99 3.09 1pvdA1 LYS 232 HE3 0.01 -0.04 0.11 -0.04 2.99 3.03 1pvdA1 LYS 233 H -0.06 0.47 -0.16 -0.55 8.42 8.12 1pvdA1 LYS 233 HA -0.03 0.04 0.42 -0.75 4.32 3.99 1pvdA1 LYS 233 HB2 -0.04 0.12 0.14 -0.04 1.87 2.05 1pvdA1 LYS 233 HB3 -0.05 0.03 0.04 -0.04 1.79 1.78 1pvdA1 LYS 233 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.42 1pvdA1 LYS 233 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 1pvdA1 LYS 233 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 1pvdA1 LYS 233 HD3 -0.02 -0.02 0.09 -0.04 1.68 1.69 1pvdA1 LYS 233 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1pvdA1 LYS 233 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1pvdA1 LEU 234 H -0.10 0.36 -0.33 -0.55 8.37 7.76 1pvdA1 LEU 234 HA -0.13 -0.02 0.25 -0.75 4.35 3.70 1pvdA1 LEU 234 HB2 -0.13 0.03 0.07 -0.04 1.64 1.57 1pvdA1 LEU 234 HB3 -0.14 0.16 0.12 -0.04 1.64 1.73 1pvdA1 LEU 234 HG -0.14 0.03 -0.14 -0.04 1.64 1.35 1pvdA1 LEU 234 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.71 1pvdA1 LEU 234 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.58 1pvdA1 ILE 235 H -0.11 0.29 -0.38 -0.55 8.25 7.50 1pvdA1 ILE 235 HA -0.13 0.06 0.37 -0.75 4.18 3.73 1pvdA1 ILE 235 HB -0.18 0.11 0.20 -0.04 1.89 1.98 1pvdA1 ILE 235 HG12 -0.11 0.06 -0.05 -0.04 1.49 1.35 1pvdA1 ILE 235 HG13 -0.11 0.02 0.01 -0.04 1.21 1.09 1pvdA1 ILE 235 HG23 -0.37 0.02 -0.10 -0.04 0.93 0.44 1pvdA1 ILE 235 HD13 -0.15 -0.04 -0.06 -0.04 0.88 0.59 1pvdA1 ASP 236 H -0.04 0.55 -0.01 -0.55 8.40 8.35 1pvdA1 ASP 236 HA 0.06 0.02 0.37 -0.75 4.63 4.33 1pvdA1 ASP 236 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 1pvdA1 ASP 236 HB3 0.02 -0.04 0.06 -0.04 2.70 2.71 1pvdA1 LEU 237 H -0.08 0.48 -0.25 -0.55 8.37 7.97 1pvdA1 LEU 237 HA -0.06 0.02 0.46 -0.75 4.35 4.01 1pvdA1 LEU 237 HB2 -0.07 0.35 0.13 -0.04 1.64 2.02 1pvdA1 LEU 237 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 1pvdA1 LEU 237 HG -0.05 -0.11 0.01 -0.04 1.64 1.45 1pvdA1 LEU 237 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 1pvdA1 LEU 237 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1pvdA1 THR 238 H -0.24 0.28 -0.20 -0.55 8.28 7.57 1pvdA1 THR 238 HA -0.38 0.16 0.77 -0.75 4.39 4.19 1pvdA1 THR 238 HB -2.55 -0.00 -0.02 -0.04 4.32 1.71 1pvdA1 THR 238 HG23 -0.56 -0.04 -0.12 -0.04 1.22 0.46 1pvdA1 GLN 239 H -0.13 0.55 0.05 -0.55 8.47 8.40 1pvdA1 GLN 239 HA 0.05 0.04 0.29 -0.75 4.36 3.99 1pvdA1 GLN 239 HB2 0.23 0.17 0.10 -0.04 2.15 2.61 1pvdA1 GLN 239 HB3 0.16 -0.08 0.18 -0.04 2.02 2.24 1pvdA1 GLN 239 HG2 0.03 0.05 -0.29 -0.04 2.40 2.15 1pvdA1 GLN 239 HG3 0.07 -0.05 -0.06 -0.04 2.39 2.31 1pvdA1 GLN 239 HE21 0.06 -0.20 0.06 -0.04 6.97 6.84 1pvdA1 GLN 239 HE22 0.02 0.66 0.16 -0.04 7.69 8.49 1pvdA1 PHE 240 H -0.17 -0.04 -0.28 -0.55 8.34 7.30 1pvdA1 PHE 240 HA -0.18 0.18 0.53 -0.75 4.62 4.40 1pvdA1 PHE 240 HB2 -0.12 -0.14 -0.12 -0.04 3.15 2.73 1pvdA1 PHE 240 HB3 -0.15 0.15 -0.14 -0.04 3.06 2.88 1pvdA1 PHE 240 HD2 -0.59 -0.00 -0.23 -0.04 7.28 6.42 1pvdA1 PHE 240 HE2 -0.33 -0.01 -0.06 -0.04 7.38 6.95 1pvdA1 PHE 240 HZ -0.13 -0.01 -0.06 -0.04 7.32 7.08 1pvdA1 PRO 241 HA -0.04 0.29 0.58 -0.51 4.44 4.76 1pvdA1 PRO 241 HB2 0.17 -0.07 0.01 -0.04 2.28 2.35 1pvdA1 PRO 241 HB3 -0.01 0.05 0.02 -0.04 2.02 2.05 1pvdA1 PRO 241 HG2 0.14 0.01 0.03 -0.04 2.03 2.17 1pvdA1 PRO 241 HG3 0.15 0.15 0.04 -0.04 2.03 2.33 1pvdA1 PRO 241 HD2 0.05 0.34 0.35 -0.04 3.68 4.38 1pvdA1 PRO 241 HD3 0.21 0.15 0.32 -0.04 3.65 4.29 1pvdA1 ALA 242 H -0.24 0.71 0.41 -0.55 8.40 8.73 1pvdA1 ALA 242 HA 0.01 0.21 1.09 -0.75 4.34 4.90 1pvdA1 ALA 242 HB3 -0.08 -0.02 -0.03 -0.04 1.41 1.25 1pvdA1 PHE 243 H 0.16 0.68 0.40 -0.55 8.34 9.02 1pvdA1 PHE 243 HA -0.20 0.10 0.98 -0.75 4.62 4.75 1pvdA1 PHE 243 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 1pvdA1 PHE 243 HB3 -0.03 0.03 0.03 -0.04 3.06 3.05 1pvdA1 PHE 243 HD2 -0.11 0.06 -0.31 -0.04 7.28 6.88 1pvdA1 PHE 243 HE2 -0.08 0.07 -0.20 -0.04 7.38 7.13 1pvdA1 PHE 243 HZ -0.07 0.04 -0.11 -0.04 7.32 7.14 1pvdA1 VAL 244 H 0.18 0.59 0.36 -0.55 8.24 8.82 1pvdA1 VAL 244 HA 0.08 0.28 0.98 -0.75 4.13 4.72 1pvdA1 VAL 244 HB 0.03 0.02 -0.10 -0.04 2.12 2.03 1pvdA1 VAL 244 HG13 0.11 -0.03 -0.14 -0.04 0.97 0.87 1pvdA1 VAL 244 HG23 0.12 -0.02 -0.15 -0.04 0.95 0.86 1pvdA1 THR 245 H 0.03 0.31 0.29 -0.55 8.28 8.36 1pvdA1 THR 245 HA 0.04 0.45 0.85 -0.75 4.39 4.98 1pvdA1 THR 245 HB 0.01 0.02 0.17 -0.04 4.32 4.47 1pvdA1 THR 245 HG23 0.07 0.03 -0.07 -0.04 1.22 1.21 1pvdA1 PRO 246 HA -0.10 0.13 0.45 -0.51 4.44 4.41 1pvdA1 PRO 246 HB2 -0.11 -0.06 0.08 -0.04 2.28 2.16 1pvdA1 PRO 246 HB3 -0.16 0.08 0.05 -0.04 2.02 1.95 1pvdA1 PRO 246 HG2 -0.12 0.01 0.08 -0.04 2.03 1.95 1pvdA1 PRO 246 HG3 -0.11 0.08 0.04 -0.04 2.03 2.00 1pvdA1 PRO 246 HD2 -0.05 0.03 0.24 -0.04 3.68 3.85 1pvdA1 PRO 246 HD3 -0.05 0.52 0.25 -0.04 3.65 4.33 1pvdA1 MET 247 H -0.04 0.07 -0.10 -0.55 8.47 7.85 1pvdA1 MET 247 HA -0.04 0.16 0.52 -0.75 4.52 4.41 1pvdA1 MET 247 HB2 -0.02 -0.16 0.13 -0.04 2.15 2.06 1pvdA1 MET 247 HB3 -0.01 0.11 0.18 -0.04 2.03 2.26 1pvdA1 MET 247 HG2 -0.02 0.09 0.20 -0.04 2.63 2.86 1pvdA1 MET 247 HG3 -0.04 -0.05 0.09 -0.04 2.56 2.52 1pvdA1 MET 247 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1pvdA1 GLY 248 H -0.03 0.21 -0.44 -0.55 8.43 7.62 1pvdA1 GLY 248 HA2 -0.05 0.26 0.52 -0.51 4.01 4.23 1pvdA1 GLY 248 HA3 -0.02 -0.01 0.10 -0.51 4.01 3.57 1pvdA1 LYS 249 H -0.06 0.26 -0.26 -0.55 8.42 7.81 1pvdA1 LYS 249 HA -0.07 -0.07 0.35 -0.75 4.32 3.77 1pvdA1 LYS 249 HB2 -0.12 0.01 0.09 -0.04 1.87 1.81 1pvdA1 LYS 249 HB3 -0.10 0.01 0.02 -0.04 1.79 1.68 1pvdA1 LYS 249 HG2 -0.44 -0.00 -0.02 -0.04 1.46 0.95 1pvdA1 LYS 249 HG3 -0.24 -0.03 -0.04 -0.04 1.46 1.11 1pvdA1 LYS 249 HD2 -0.31 -0.09 -0.12 -0.04 1.69 1.14 1pvdA1 LYS 249 HD3 -1.05 -0.01 -0.14 -0.04 1.68 0.44 1pvdA1 LYS 249 HE2 -0.32 -0.08 -0.02 -0.04 2.99 2.54 1pvdA1 LYS 249 HE3 -0.43 0.15 0.00 -0.04 2.99 2.67 1pvdA1 GLY 250 H -0.05 0.11 0.19 -0.55 8.43 8.13 1pvdA1 GLY 250 HA2 0.15 0.11 0.40 -0.51 4.01 4.16 1pvdA1 GLY 250 HA3 -0.02 0.07 0.84 -0.51 4.01 4.38 1pvdA1 SER 251 H -0.07 0.56 -0.09 -0.55 8.46 8.32 1pvdA1 SER 251 HA -0.05 0.05 0.42 -0.75 4.49 4.16 1pvdA1 SER 251 HB2 -0.04 0.19 0.13 -0.04 3.95 4.19 1pvdA1 SER 251 HB3 -0.04 -0.10 -0.13 -0.04 3.93 3.62 1pvdA1 ILE 252 H -0.06 0.06 -0.09 -0.55 8.25 7.60 1pvdA1 ILE 252 HA -0.06 0.16 0.72 -0.75 4.18 4.24 1pvdA1 ILE 252 HB -0.00 -0.04 -0.13 -0.04 1.89 1.67 1pvdA1 ILE 252 HG12 -0.05 0.07 -0.15 -0.04 1.49 1.33 1pvdA1 ILE 252 HG13 -0.02 -0.11 -0.35 -0.04 1.21 0.69 1pvdA1 ILE 252 HG23 -0.05 0.05 -0.11 -0.04 0.93 0.79 1pvdA1 ILE 252 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.66 1pvdA1 SER 253 H -0.06 0.17 0.09 -0.55 8.46 8.11 1pvdA1 SER 253 HA -0.08 0.09 0.62 -0.75 4.49 4.36 1pvdA1 SER 253 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 1pvdA1 SER 253 HB3 -0.02 -0.08 0.14 -0.04 3.93 3.93 1pvdA1 GLU 254 H -0.20 0.27 0.12 -0.55 8.60 8.25 1pvdA1 GLU 254 HA -1.03 0.07 0.42 -0.75 4.29 2.99 1pvdA1 GLU 254 HB2 -0.13 0.41 0.10 -0.04 2.09 2.43 1pvdA1 GLU 254 HB3 -0.25 -0.02 0.10 -0.04 1.99 1.78 1pvdA1 GLU 254 HG2 -1.12 -0.03 -0.02 -0.04 2.34 1.13 1pvdA1 GLU 254 HG3 -0.29 0.07 0.09 -0.04 2.34 2.17 1pvdA1 GLN 255 H -0.05 -0.05 -0.32 -0.55 8.47 7.50 1pvdA1 GLN 255 HA 0.02 0.24 0.66 -0.75 4.36 4.53 1pvdA1 GLN 255 HB2 -0.00 -0.10 0.01 -0.04 2.15 2.02 1pvdA1 GLN 255 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1pvdA1 GLN 255 HG2 -0.00 -0.01 -0.06 -0.04 2.40 2.29 1pvdA1 GLN 255 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1pvdA1 GLN 255 HE21 0.02 -0.03 -0.23 -0.04 6.97 6.70 1pvdA1 GLN 255 HE22 0.01 0.42 -0.25 -0.04 7.69 7.83 1pvdA1 HIS 256 H 0.09 0.31 -0.40 -0.55 8.41 7.86 1pvdA1 HIS 256 HA 0.00 0.06 0.47 -0.75 4.63 4.40 1pvdA1 HIS 256 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.28 1pvdA1 HIS 256 HB3 0.04 0.03 0.08 -0.04 3.20 3.31 1pvdA1 HIS 256 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.91 1pvdA1 HIS 256 HE1 -0.00 0.11 -0.09 -0.04 7.75 7.73 1pvdA1 PRO 257 HA 0.04 0.13 0.39 -0.51 4.44 4.50 1pvdA1 PRO 257 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 1pvdA1 PRO 257 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1pvdA1 PRO 257 HG2 -0.15 0.05 0.05 -0.04 2.03 1.94 1pvdA1 PRO 257 HG3 -0.15 0.02 0.08 -0.04 2.03 1.94 1pvdA1 PRO 257 HD2 -0.84 0.03 0.22 -0.04 3.68 3.05 1pvdA1 PRO 257 HD3 -0.19 0.19 0.25 -0.04 3.65 3.86 1pvdA1 ARG 258 H 0.66 -0.01 -0.43 -0.55 8.46 8.12 1pvdA1 ARG 258 HA 0.06 0.22 0.67 -0.75 4.34 4.53 1pvdA1 ARG 258 HB2 0.15 -0.08 -0.06 -0.04 1.90 1.87 1pvdA1 ARG 258 HB3 0.07 0.13 -0.09 -0.04 1.80 1.87 1pvdA1 ARG 258 HG2 0.20 -0.13 -0.14 -0.04 1.67 1.55 1pvdA1 ARG 258 HG3 0.16 0.04 -0.11 -0.04 1.67 1.72 1pvdA1 ARG 258 HD2 0.08 0.11 -0.33 -0.04 3.22 3.04 1pvdA1 ARG 258 HD3 0.08 -0.05 -0.12 -0.04 3.22 3.09 1pvdA1 TYR 259 H 0.18 0.48 -0.29 -0.55 8.29 8.11 1pvdA1 TYR 259 HA -0.22 0.10 0.62 -0.75 4.56 4.30 1pvdA1 TYR 259 HB2 -0.07 -0.06 0.04 -0.04 3.06 2.93 1pvdA1 TYR 259 HB3 -0.03 0.25 0.12 -0.04 2.98 3.28 1pvdA1 TYR 259 HD2 -0.10 0.12 -0.09 -0.04 7.15 7.03 1pvdA1 TYR 259 HE2 -0.08 -0.03 -0.09 -0.04 6.85 6.61 1pvdA1 GLY 260 H -1.22 0.84 0.37 -0.55 8.43 7.88 1pvdA1 GLY 260 HA2 -0.44 0.32 0.93 -0.51 4.01 4.32 1pvdA1 GLY 260 HA3 -0.93 -0.02 0.27 -0.51 4.01 2.82 1pvdA1 GLY 261 H -1.92 0.12 0.11 -0.55 8.43 6.20 1pvdA1 GLY 261 HA2 -0.18 0.05 0.23 -0.51 4.01 3.60 1pvdA1 GLY 261 HA3 -0.08 0.21 0.86 -0.51 4.01 4.49 1pvdA1 VAL 262 H 0.05 0.19 0.15 -0.55 8.24 8.08 1pvdA1 VAL 262 HA 0.09 0.25 0.74 -0.75 4.13 4.46 1pvdA1 VAL 262 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 1pvdA1 VAL 262 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.60 1pvdA1 VAL 262 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.87 1pvdA1 TYR 263 H 0.16 0.85 0.36 -0.55 8.29 9.11 1pvdA1 TYR 263 HA -0.05 0.11 0.87 -0.75 4.56 4.74 1pvdA1 TYR 263 HB2 -0.17 0.05 -0.06 -0.04 3.06 2.83 1pvdA1 TYR 263 HB3 -0.06 -0.07 0.04 -0.04 2.98 2.85 1pvdA1 TYR 263 HD2 -0.11 -0.07 -0.10 -0.04 7.15 6.82 1pvdA1 TYR 263 HE2 -0.08 -0.08 -0.05 -0.04 6.85 6.60 1pvdA1 VAL 264 H -0.41 0.26 0.14 -0.55 8.24 7.68 1pvdA1 VAL 264 HA -0.23 0.06 0.58 -0.75 4.13 3.78 1pvdA1 VAL 264 HB -0.16 -0.01 -0.25 -0.04 2.12 1.66 1pvdA1 VAL 264 HG13 -0.07 -0.06 -0.00 -0.04 0.97 0.79 1pvdA1 VAL 264 HG23 -0.10 0.05 -0.27 -0.04 0.95 0.58 1pvdA1 GLY 265 H -0.19 0.06 0.01 -0.55 8.43 7.77 1pvdA1 GLY 265 HA2 -0.44 0.27 0.41 -0.51 4.01 3.73 1pvdA1 GLY 265 HA3 -0.16 -0.02 0.38 -0.51 4.01 3.71 1pvdA1 THR 266 H -0.08 0.17 0.12 -0.55 8.28 7.95 1pvdA1 THR 266 HA -0.04 0.15 0.36 -0.75 4.39 4.11 1pvdA1 THR 266 HB -0.03 0.06 0.06 -0.04 4.32 4.37 1pvdA1 THR 266 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1pvdA1 LEU 267 H -0.09 -0.16 -0.66 -0.55 8.37 6.92 1pvdA1 LEU 267 HA -0.04 0.16 0.51 -0.75 4.35 4.22 1pvdA1 LEU 267 HB2 -0.04 -0.14 -0.06 -0.04 1.64 1.37 1pvdA1 LEU 267 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 1pvdA1 LEU 267 HG -0.00 -0.04 -0.06 -0.04 1.64 1.49 1pvdA1 LEU 267 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 1pvdA1 LEU 267 HD23 -0.04 0.00 -0.21 -0.04 0.89 0.60 1pvdA1 SER 268 H -0.13 0.50 -0.46 -0.55 8.46 7.83 1pvdA1 SER 268 HA -0.06 0.03 0.33 -0.75 4.49 4.03 1pvdA1 SER 268 HB2 -0.03 0.04 -0.13 -0.04 3.95 3.79 1pvdA1 SER 268 HB3 -0.02 0.14 0.19 -0.04 3.93 4.19 1pvdA1 LYS 269 H -0.01 0.16 0.18 -0.55 8.42 8.20 1pvdA1 LYS 269 HA -0.00 0.10 0.48 -0.75 4.32 4.14 1pvdA1 LYS 269 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 1pvdA1 LYS 269 HB3 0.01 -0.00 0.13 -0.04 1.79 1.89 1pvdA1 LYS 269 HG2 0.01 0.07 0.10 -0.04 1.46 1.60 1pvdA1 LYS 269 HG3 0.00 0.01 0.09 -0.04 1.46 1.53 1pvdA1 LYS 269 HD2 -0.01 0.03 0.04 -0.04 1.69 1.70 1pvdA1 LYS 269 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1pvdA1 LYS 269 HE2 -0.01 -0.05 0.18 -0.04 2.99 3.06 1pvdA1 LYS 269 HE3 -0.00 0.03 0.11 -0.04 2.99 3.08 1pvdA1 PRO 270 HA 0.01 0.11 0.44 -0.51 4.44 4.48 1pvdA1 PRO 270 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 1pvdA1 PRO 270 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1pvdA1 PRO 270 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1pvdA1 PRO 270 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 1pvdA1 PRO 270 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 1pvdA1 PRO 270 HD3 -0.00 0.19 0.30 -0.04 3.65 4.10 1pvdA1 GLU 271 H 0.02 0.13 -0.13 -0.55 8.60 8.08 1pvdA1 GLU 271 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1pvdA1 GLU 271 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1pvdA1 GLU 271 HB3 0.04 0.10 -0.05 -0.04 1.99 2.04 1pvdA1 GLU 271 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 1pvdA1 GLU 271 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1pvdA1 VAL 272 H 0.04 0.06 -0.40 -0.55 8.24 7.39 1pvdA1 VAL 272 HA 0.14 0.14 0.54 -0.75 4.13 4.19 1pvdA1 VAL 272 HB 0.06 -0.04 0.15 -0.04 2.12 2.24 1pvdA1 VAL 272 HG13 0.16 0.03 -0.23 -0.04 0.97 0.89 1pvdA1 VAL 272 HG23 0.11 0.03 0.05 -0.04 0.95 1.10 1pvdA1 LYS 273 H 0.03 0.53 -0.06 -0.55 8.42 8.37 1pvdA1 LYS 273 HA 0.17 0.04 0.41 -0.75 4.32 4.18 1pvdA1 LYS 273 HB2 0.01 0.03 -0.07 -0.04 1.87 1.81 1pvdA1 LYS 273 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 1pvdA1 LYS 273 HG2 0.03 0.02 -0.22 -0.04 1.46 1.24 1pvdA1 LYS 273 HG3 0.09 -0.02 -0.06 -0.04 1.46 1.43 1pvdA1 LYS 273 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 1pvdA1 LYS 273 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.58 1pvdA1 LYS 273 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1pvdA1 LYS 273 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 1pvdA1 GLU 274 H 0.01 0.53 -0.14 -0.55 8.60 8.45 1pvdA1 GLU 274 HA -0.02 0.04 0.35 -0.75 4.29 3.90 1pvdA1 GLU 274 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 1pvdA1 GLU 274 HB3 -0.01 0.02 -0.13 -0.04 1.99 1.82 1pvdA1 GLU 274 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1pvdA1 GLU 274 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1pvdA1 ALA 275 H -0.01 0.40 -0.14 -0.55 8.40 8.10 1pvdA1 ALA 275 HA -0.02 0.03 0.37 -0.75 4.34 3.97 1pvdA1 ALA 275 HB3 0.10 0.02 0.10 -0.04 1.41 1.60 1pvdA1 VAL 276 H -0.31 0.45 -0.23 -0.55 8.24 7.60 1pvdA1 VAL 276 HA -0.52 0.05 0.36 -0.75 4.13 3.26 1pvdA1 VAL 276 HB -0.66 0.06 0.08 -0.04 2.12 1.56 1pvdA1 VAL 276 HG13 -0.87 -0.02 -0.19 -0.04 0.97 -0.15 1pvdA1 VAL 276 HG23 -1.31 0.01 -0.07 -0.04 0.95 -0.47 1pvdA1 GLU 277 H -0.18 0.49 -0.01 -0.55 8.60 8.35 1pvdA1 GLU 277 HA -0.16 0.08 0.56 -0.75 4.29 4.01 1pvdA1 GLU 277 HB2 -0.03 0.13 0.15 -0.04 2.09 2.29 1pvdA1 GLU 277 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 1pvdA1 GLU 277 HG2 -0.01 0.14 0.08 -0.04 2.34 2.51 1pvdA1 GLU 277 HG3 -0.06 -0.13 0.04 -0.04 2.34 2.15 1pvdA1 SER 278 H -0.09 0.43 -0.37 -0.55 8.46 7.88 1pvdA1 SER 278 HA -0.05 0.10 0.70 -0.75 4.49 4.48 1pvdA1 SER 278 HB2 -0.03 -0.14 0.09 -0.04 3.95 3.82 1pvdA1 SER 278 HB3 -0.04 0.08 0.06 -0.04 3.93 3.99 1pvdA1 ALA 279 H -0.12 0.35 -0.26 -0.55 8.40 7.83 1pvdA1 ALA 279 HA -0.07 0.11 0.60 -0.75 4.34 4.23 1pvdA1 ALA 279 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 1pvdA1 ASP 280 H -0.07 0.31 0.23 -0.55 8.40 8.31 1pvdA1 ASP 280 HA -0.05 0.08 0.78 -0.75 4.63 4.69 1pvdA1 ASP 280 HB2 -0.04 -0.04 0.19 -0.04 2.71 2.78 1pvdA1 ASP 280 HB3 -0.04 0.09 0.10 -0.04 2.70 2.80 1pvdA1 LEU 281 H -0.10 0.32 -0.09 -0.55 8.37 7.95 1pvdA1 LEU 281 HA -0.06 0.21 0.54 -0.75 4.35 4.29 1pvdA1 LEU 281 HB2 -0.06 0.12 0.03 -0.04 1.64 1.69 1pvdA1 LEU 281 HB3 -0.14 -0.05 -0.05 -0.04 1.64 1.36 1pvdA1 LEU 281 HG -0.05 -0.03 -0.32 -0.04 1.64 1.20 1pvdA1 LEU 281 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 1pvdA1 LEU 281 HD23 -0.04 0.02 -0.25 -0.04 0.89 0.59 1pvdA1 ILE 282 H -0.04 0.84 0.34 -0.55 8.25 8.84 1pvdA1 ILE 282 HA -0.07 0.26 1.05 -0.75 4.18 4.67 1pvdA1 ILE 282 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 1pvdA1 ILE 282 HG12 -0.16 -0.05 -0.11 -0.04 1.49 1.13 1pvdA1 ILE 282 HG13 -0.15 0.07 -0.07 -0.04 1.21 1.01 1pvdA1 ILE 282 HG23 -0.06 -0.03 -0.26 -0.04 0.93 0.54 1pvdA1 ILE 282 HD13 -0.11 0.00 -0.37 -0.04 0.88 0.36 1pvdA1 LEU 283 H 0.01 0.79 0.30 -0.55 8.37 8.93 1pvdA1 LEU 283 HA 0.16 0.07 0.74 -0.75 4.35 4.57 1pvdA1 LEU 283 HB2 0.09 0.19 0.16 -0.04 1.64 2.04 1pvdA1 LEU 283 HB3 0.09 -0.07 0.07 -0.04 1.64 1.69 1pvdA1 LEU 283 HG 0.22 -0.06 -0.06 -0.04 1.64 1.70 1pvdA1 LEU 283 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.89 1pvdA1 LEU 283 HD23 0.22 0.02 -0.13 -0.04 0.89 0.96 1pvdA1 SER 284 H 0.13 0.74 0.28 -0.55 8.46 9.06 1pvdA1 SER 284 HA 0.01 0.26 0.91 -0.75 4.49 4.92 1pvdA1 SER 284 HB2 0.00 0.01 -0.03 -0.04 3.95 3.90 1pvdA1 SER 284 HB3 0.02 0.06 0.32 -0.04 3.93 4.29 1pvdA1 VAL 285 H -0.04 0.70 0.37 -0.55 8.24 8.72 1pvdA1 VAL 285 HA -0.04 0.06 0.98 -0.75 4.13 4.37 1pvdA1 VAL 285 HB -0.14 0.03 0.20 -0.04 2.12 2.17 1pvdA1 VAL 285 HG13 -0.20 -0.00 -0.11 -0.04 0.97 0.61 1pvdA1 VAL 285 HG23 -0.53 0.02 -0.15 -0.04 0.95 0.25 1pvdA1 GLY 286 H -0.13 0.66 0.39 -0.55 8.43 8.80 1pvdA1 GLY 286 HA2 -0.15 0.09 0.34 -0.51 4.01 3.78 1pvdA1 GLY 286 HA3 -0.08 0.05 0.18 -0.51 4.01 3.65 1pvdA1 ALA 287 H -0.29 0.24 -0.02 -0.55 8.40 7.78 1pvdA1 ALA 287 HA -0.03 -0.09 0.62 -0.75 4.34 4.09 1pvdA1 ALA 287 HB3 -0.04 0.03 -0.07 -0.04 1.41 1.29 1pvdA1 LEU 288 H 0.02 -0.14 0.30 -0.55 8.37 8.01 1pvdA1 LEU 288 HA 0.08 0.18 0.61 -0.75 4.35 4.46 1pvdA1 LEU 288 HB2 0.03 -0.14 0.15 -0.04 1.64 1.64 1pvdA1 LEU 288 HB3 0.06 0.06 0.12 -0.04 1.64 1.84 1pvdA1 LEU 288 HG 0.08 0.12 0.07 -0.04 1.64 1.87 1pvdA1 LEU 288 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.65 1pvdA1 LEU 288 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1pvdA1 LEU 289 H 0.03 -0.39 0.16 -0.55 8.37 7.63 1pvdA1 LEU 289 HA 0.03 -0.05 0.27 -0.75 4.35 3.84 1pvdA1 LEU 289 HB2 0.07 -0.05 -0.41 -0.04 1.64 1.22 1pvdA1 LEU 289 HB3 0.06 0.25 -0.29 -0.04 1.64 1.62 1pvdA1 LEU 289 HG 0.05 -0.11 -0.01 -0.04 1.64 1.53 1pvdA1 LEU 289 HD13 0.06 0.03 -0.15 -0.04 0.93 0.83 1pvdA1 LEU 289 HD23 0.05 0.02 -0.29 -0.04 0.89 0.63 1pvdA1 SER 290 H 0.04 0.01 -0.01 -0.55 8.46 7.96 1pvdA1 SER 290 HA 0.02 0.17 0.47 -0.75 4.49 4.40 1pvdA1 SER 290 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1pvdA1 SER 290 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 1pvdA1 ASP 291 H 0.06 0.03 0.01 -0.55 8.40 7.96 1pvdA1 ASP 291 HA 0.06 0.11 0.15 -0.75 4.63 4.19 1pvdA1 ASP 291 HB2 0.08 0.14 0.02 -0.04 2.71 2.91 1pvdA1 ASP 291 HB3 0.21 0.04 -0.02 -0.04 2.70 2.89 1pvdA1 LYS 302 HA -0.02 -0.17 0.20 -0.75 4.32 3.57 1pvdA1 LYS 302 HB2 -0.02 -0.10 0.05 -0.04 1.87 1.77 1pvdA1 LYS 302 HB3 -0.03 0.22 0.06 -0.04 1.79 2.00 1pvdA1 LYS 302 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.32 1pvdA1 LYS 302 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1pvdA1 LYS 302 HD2 -0.03 -0.12 -0.15 -0.04 1.69 1.34 1pvdA1 LYS 302 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.49 1pvdA1 LYS 302 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.76 1pvdA1 LYS 302 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.93 1pvdA1 THR 303 H -0.03 0.02 -0.11 -0.55 8.28 7.62 1pvdA1 THR 303 HA -0.06 0.21 0.37 -0.75 4.39 4.15 1pvdA1 THR 303 HB -0.04 -0.11 -0.01 -0.04 4.32 4.12 1pvdA1 THR 303 HG23 -0.09 -0.02 -0.12 -0.04 1.22 0.95 1pvdA1 LYS 304 H -0.04 0.28 -0.01 -0.55 8.42 8.09 1pvdA1 LYS 304 HA -0.02 0.12 0.66 -0.75 4.32 4.33 1pvdA1 LYS 304 HB2 -0.03 0.03 0.20 -0.04 1.87 2.03 1pvdA1 LYS 304 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 1pvdA1 LYS 304 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1pvdA1 LYS 304 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 1pvdA1 LYS 304 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 1pvdA1 LYS 304 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1pvdA1 LYS 304 HE2 -0.03 0.05 0.12 -0.04 2.99 3.09 1pvdA1 LYS 304 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 1pvdA1 ASN 305 H -0.03 0.27 0.04 -0.55 8.53 8.26 1pvdA1 ASN 305 HA -0.01 -0.00 0.54 -0.75 4.76 4.53 1pvdA1 ASN 305 HB2 -0.03 0.15 0.34 -0.04 2.88 3.29 1pvdA1 ASN 305 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 1pvdA1 ASN 305 HD21 -0.02 -0.08 0.08 -0.04 7.03 6.97 1pvdA1 ASN 305 HD22 -0.03 0.73 0.30 -0.04 7.74 8.70 1pvdA1 ILE 306 H -0.01 0.22 0.29 -0.55 8.25 8.20 1pvdA1 ILE 306 HA -0.02 0.22 0.93 -0.75 4.18 4.55 1pvdA1 ILE 306 HB 0.00 0.01 0.05 -0.04 1.89 1.92 1pvdA1 ILE 306 HG12 -0.02 -0.06 -0.15 -0.04 1.49 1.23 1pvdA1 ILE 306 HG13 -0.04 0.01 -0.14 -0.04 1.21 1.01 1pvdA1 ILE 306 HG23 0.01 -0.03 -0.32 -0.04 0.93 0.55 1pvdA1 ILE 306 HD13 -0.03 -0.03 -0.78 -0.04 0.88 -0.00 1pvdA1 VAL 307 H 0.01 0.77 0.39 -0.55 8.24 8.86 1pvdA1 VAL 307 HA -0.06 0.19 1.00 -0.75 4.13 4.51 1pvdA1 VAL 307 HB 0.05 -0.05 0.24 -0.04 2.12 2.32 1pvdA1 VAL 307 HG13 -0.40 -0.01 -0.09 -0.04 0.97 0.43 1pvdA1 VAL 307 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 1pvdA1 GLU 308 H -0.07 0.79 0.38 -0.55 8.60 9.16 1pvdA1 GLU 308 HA -0.02 0.22 1.07 -0.75 4.29 4.80 1pvdA1 GLU 308 HB2 0.13 -0.01 0.15 -0.04 2.09 2.32 1pvdA1 GLU 308 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 1pvdA1 GLU 308 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 1pvdA1 GLU 308 HG3 0.05 0.06 -0.23 -0.04 2.34 2.18 1pvdA1 PHE 309 H 0.10 0.83 0.42 -0.55 8.34 9.14 1pvdA1 PHE 309 HA -0.12 0.11 0.81 -0.75 4.62 4.67 1pvdA1 PHE 309 HB2 -0.16 -0.09 0.31 -0.04 3.15 3.17 1pvdA1 PHE 309 HB3 -0.13 -0.00 0.05 -0.04 3.06 2.94 1pvdA1 PHE 309 HD2 -0.08 0.05 -0.15 -0.04 7.28 7.07 1pvdA1 PHE 309 HE2 -0.04 -0.01 -0.15 -0.04 7.38 7.14 1pvdA1 PHE 309 HZ -0.03 0.04 -0.12 -0.04 7.32 7.17 1pvdA1 HIS 310 H -0.04 0.59 0.42 -0.55 8.41 8.83 1pvdA1 HIS 310 HA -0.13 0.16 1.05 -0.75 4.63 4.95 1pvdA1 HIS 310 HB2 -0.51 -0.05 0.10 -0.04 3.26 2.76 1pvdA1 HIS 310 HB3 -0.19 -0.02 0.16 -0.04 3.20 3.10 1pvdA1 HIS 310 HD2 -0.46 0.17 -0.27 -0.04 6.97 6.36 1pvdA1 HIS 310 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.59 1pvdA1 SER 311 H -0.16 0.26 0.18 -0.55 8.46 8.19 1pvdA1 SER 311 HA -0.15 -0.02 0.49 -0.75 4.49 4.05 1pvdA1 SER 311 HB2 -0.42 0.10 0.11 -0.04 3.95 3.70 1pvdA1 SER 311 HB3 -0.96 0.09 0.18 -0.04 3.93 3.20 1pvdA1 ASP 312 H 0.04 0.06 -0.21 -0.55 8.40 7.74 1pvdA1 ASP 312 HA 0.07 0.19 0.69 -0.75 4.63 4.83 1pvdA1 ASP 312 HB2 0.08 -0.01 0.12 -0.04 2.71 2.86 1pvdA1 ASP 312 HB3 0.06 0.09 -0.05 -0.04 2.70 2.76 1pvdA1 HIS 313 H 0.03 0.24 -0.16 -0.55 8.41 7.98 1pvdA1 HIS 313 HA 0.06 0.12 0.52 -0.75 4.63 4.57 1pvdA1 HIS 313 HB2 0.03 0.05 0.20 -0.04 3.26 3.50 1pvdA1 HIS 313 HB3 0.01 0.12 -0.28 -0.04 3.20 3.00 1pvdA1 HIS 313 HD2 -0.03 0.15 -0.22 -0.04 6.97 6.83 1pvdA1 HIS 313 HE1 -0.45 0.05 -0.08 -0.04 7.75 7.22 1pvdA1 MET 314 H 0.18 0.33 0.32 -0.55 8.47 8.75 1pvdA1 MET 314 HA -0.06 0.24 1.04 -0.75 4.52 4.98 1pvdA1 MET 314 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 1pvdA1 MET 314 HB3 -0.20 0.02 0.06 -0.04 2.03 1.86 1pvdA1 MET 314 HG2 -0.02 0.16 -0.22 -0.04 2.63 2.50 1pvdA1 MET 314 HG3 -0.15 -0.07 -0.12 -0.04 2.56 2.19 1pvdA1 MET 314 HE3 -0.77 0.01 -0.08 -0.04 2.10 1.23 1pvdA1 LYS 315 H -0.05 0.41 0.29 -0.55 8.42 8.53 1pvdA1 LYS 315 HA 0.21 0.19 0.89 -0.75 4.32 4.86 1pvdA1 LYS 315 HB2 0.17 -0.03 -0.20 -0.04 1.87 1.77 1pvdA1 LYS 315 HB3 0.12 -0.09 0.04 -0.04 1.79 1.81 1pvdA1 LYS 315 HG2 0.07 0.20 -0.31 -0.04 1.46 1.38 1pvdA1 LYS 315 HG3 0.08 0.04 -0.24 -0.04 1.46 1.30 1pvdA1 LYS 315 HD2 0.08 -0.06 -0.14 -0.04 1.69 1.54 1pvdA1 LYS 315 HD3 0.13 -0.08 -0.13 -0.04 1.68 1.56 1pvdA1 LYS 315 HE2 0.06 -0.08 -0.10 -0.04 2.99 2.83 1pvdA1 LYS 315 HE3 0.05 0.21 -0.06 -0.04 2.99 3.15 1pvdA1 ILE 316 H 0.19 0.69 0.14 -0.55 8.25 8.72 1pvdA1 ILE 316 HA 0.02 0.19 1.01 -0.75 4.18 4.65 1pvdA1 ILE 316 HB 0.21 -0.03 0.08 -0.04 1.89 2.10 1pvdA1 ILE 316 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.29 1pvdA1 ILE 316 HG13 0.04 -0.13 -0.39 -0.04 1.21 0.69 1pvdA1 ILE 316 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 1pvdA1 ILE 316 HD13 -0.22 -0.01 -0.06 -0.04 0.88 0.55 1pvdA1 ARG 317 H 0.02 0.66 0.30 -0.55 8.46 8.89 1pvdA1 ARG 317 HA 0.01 0.13 0.44 -0.75 4.34 4.16 1pvdA1 ARG 317 HB2 0.02 0.02 0.25 -0.04 1.90 2.15 1pvdA1 ARG 317 HB3 0.01 0.03 0.21 -0.04 1.80 2.01 1pvdA1 ARG 317 HG2 0.01 0.04 0.08 -0.04 1.67 1.75 1pvdA1 ARG 317 HG3 0.02 -0.08 -0.25 -0.04 1.67 1.32 1pvdA1 ARG 317 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1pvdA1 ARG 317 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1pvdA1 ASN 318 H 0.01 0.09 0.25 -0.55 8.53 8.33 1pvdA1 ASN 318 HA 0.01 0.14 0.56 -0.75 4.76 4.72 1pvdA1 ASN 318 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 1pvdA1 ASN 318 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 1pvdA1 ASN 318 HD21 -0.00 0.04 0.02 -0.04 7.03 7.04 1pvdA1 ASN 318 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 1pvdA1 ALA 319 H 0.01 0.44 0.04 -0.55 8.40 8.34 1pvdA1 ALA 319 HA -0.12 0.05 0.77 -0.75 4.34 4.29 1pvdA1 ALA 319 HB3 -0.13 0.02 0.11 -0.04 1.41 1.36 1pvdA1 THR 320 H -0.20 0.17 0.20 -0.55 8.28 7.90 1pvdA1 THR 320 HA 0.07 0.22 0.84 -0.75 4.39 4.76 1pvdA1 THR 320 HB -0.09 -0.03 0.05 -0.04 4.32 4.21 1pvdA1 THR 320 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1pvdA1 PHE 321 H 0.26 0.52 0.09 -0.55 8.34 8.66 1pvdA1 PHE 321 HA 0.01 0.20 0.87 -0.75 4.62 4.94 1pvdA1 PHE 321 HB2 0.01 -0.09 0.16 -0.04 3.15 3.20 1pvdA1 PHE 321 HB3 0.01 -0.03 0.04 -0.04 3.06 3.04 1pvdA1 PHE 321 HD2 -0.00 0.00 -0.17 -0.04 7.28 7.07 1pvdA1 PHE 321 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 1pvdA1 PHE 321 HZ -0.02 0.02 -0.11 -0.04 7.32 7.17 1pvdA1 PRO 322 HA 0.06 0.08 0.61 -0.51 4.44 4.68 1pvdA1 PRO 322 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1pvdA1 PRO 322 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 1pvdA1 PRO 322 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 1pvdA1 PRO 322 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 1pvdA1 PRO 322 HD2 -0.01 0.14 0.18 -0.04 3.68 3.95 1pvdA1 PRO 322 HD3 -0.04 0.13 -0.20 -0.04 3.65 3.50 1pvdA1 GLY 323 H 0.10 0.42 0.31 -0.55 8.43 8.71 1pvdA1 GLY 323 HA2 0.07 0.08 0.38 -0.51 4.01 4.03 1pvdA1 GLY 323 HA3 0.06 0.09 0.66 -0.51 4.01 4.31 1pvdA1 VAL 324 H 0.13 0.29 -0.32 -0.55 8.24 7.78 1pvdA1 VAL 324 HA 0.07 -0.01 0.50 -0.75 4.13 3.94 1pvdA1 VAL 324 HB 0.06 0.00 0.09 -0.04 2.12 2.23 1pvdA1 VAL 324 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 1pvdA1 VAL 324 HG23 0.07 0.01 -0.20 -0.04 0.95 0.80 1pvdA1 GLN 325 H 0.16 0.14 0.14 -0.55 8.47 8.36 1pvdA1 GLN 325 HA 0.07 0.18 0.33 -0.75 4.36 4.19 1pvdA1 GLN 325 HB2 0.34 -0.13 0.17 -0.04 2.15 2.49 1pvdA1 GLN 325 HB3 0.06 0.04 0.15 -0.04 2.02 2.24 1pvdA1 GLN 325 HG2 0.09 0.19 0.16 -0.04 2.40 2.80 1pvdA1 GLN 325 HG3 0.13 0.02 -0.00 -0.04 2.39 2.50 1pvdA1 GLN 325 HE21 0.24 0.32 -0.03 -0.04 6.97 7.45 1pvdA1 GLN 325 HE22 0.19 -0.12 0.01 -0.04 7.69 7.73 1pvdA1 MET 326 H 0.02 0.48 0.20 -0.55 8.47 8.62 1pvdA1 MET 326 HA 0.11 0.01 0.30 -0.75 4.52 4.18 1pvdA1 MET 326 HB2 0.25 -0.05 0.01 -0.04 2.15 2.32 1pvdA1 MET 326 HB3 0.08 0.14 0.03 -0.04 2.03 2.23 1pvdA1 MET 326 HG2 -0.05 -0.00 -0.07 -0.04 2.63 2.46 1pvdA1 MET 326 HG3 -0.03 0.02 -0.29 -0.04 2.56 2.23 1pvdA1 MET 326 HE3 -0.10 0.06 -0.00 -0.04 2.10 2.02 1pvdA1 LYS 327 H -0.07 0.17 -0.34 -0.55 8.42 7.64 1pvdA1 LYS 327 HA -0.11 0.08 0.32 -0.75 4.32 3.85 1pvdA1 LYS 327 HB2 -0.22 0.12 0.11 -0.04 1.87 1.84 1pvdA1 LYS 327 HB3 -0.58 -0.06 0.07 -0.04 1.79 1.18 1pvdA1 LYS 327 HG2 -0.36 0.09 -0.00 -0.04 1.46 1.14 1pvdA1 LYS 327 HG3 -0.70 -0.03 -0.19 -0.04 1.46 0.50 1pvdA1 LYS 327 HD2 -0.18 -0.01 -0.04 -0.04 1.69 1.42 1pvdA1 LYS 327 HD3 -0.16 -0.09 0.11 -0.04 1.68 1.50 1pvdA1 LYS 327 HE2 -0.09 0.01 0.00 -0.04 2.99 2.87 1pvdA1 LYS 327 HE3 -0.11 0.09 0.00 -0.04 2.99 2.94 1pvdA1 PHE 328 H -0.06 0.23 -0.13 -0.55 8.34 7.83 1pvdA1 PHE 328 HA 0.01 0.09 0.46 -0.75 4.62 4.43 1pvdA1 PHE 328 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 1pvdA1 PHE 328 HB3 0.01 -0.01 0.00 -0.04 3.06 3.02 1pvdA1 PHE 328 HD2 0.02 0.00 0.04 -0.04 7.28 7.29 1pvdA1 PHE 328 HE2 0.02 0.13 -0.02 -0.04 7.38 7.46 1pvdA1 PHE 328 HZ 0.02 0.11 -0.35 -0.04 7.32 7.06 1pvdA1 VAL 329 H 0.16 0.27 -0.21 -0.55 8.24 7.90 1pvdA1 VAL 329 HA 0.08 0.02 0.43 -0.75 4.13 3.91 1pvdA1 VAL 329 HB 0.15 0.11 0.07 -0.04 2.12 2.41 1pvdA1 VAL 329 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 1pvdA1 VAL 329 HG23 0.03 0.04 -0.09 -0.04 0.95 0.88 1pvdA1 LEU 330 H 0.09 0.68 -0.09 -0.55 8.37 8.51 1pvdA1 LEU 330 HA 0.06 0.03 0.37 -0.75 4.35 4.06 1pvdA1 LEU 330 HB2 -0.03 0.14 0.12 -0.04 1.64 1.83 1pvdA1 LEU 330 HB3 -0.07 0.01 -0.10 -0.04 1.64 1.44 1pvdA1 LEU 330 HG -0.19 -0.02 -0.08 -0.04 1.64 1.31 1pvdA1 LEU 330 HD13 -0.45 -0.00 -0.08 -0.04 0.93 0.36 1pvdA1 LEU 330 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 1pvdA1 GLN 331 H 0.01 0.48 -0.10 -0.55 8.47 8.32 1pvdA1 GLN 331 HA -0.00 0.04 0.42 -0.75 4.36 4.06 1pvdA1 GLN 331 HB2 0.06 0.05 0.10 -0.04 2.15 2.32 1pvdA1 GLN 331 HB3 0.03 -0.02 0.03 -0.04 2.02 2.01 1pvdA1 GLN 331 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.33 1pvdA1 GLN 331 HG3 -0.04 0.26 0.15 -0.04 2.39 2.71 1pvdA1 GLN 331 HE21 -0.09 -0.03 -0.07 -0.04 6.97 6.75 1pvdA1 GLN 331 HE22 -0.17 0.03 -0.25 -0.04 7.69 7.26 1pvdA1 LYS 332 H 0.06 0.43 -0.29 -0.55 8.42 8.07 1pvdA1 LYS 332 HA 0.03 0.09 0.56 -0.75 4.32 4.25 1pvdA1 LYS 332 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 1pvdA1 LYS 332 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 1pvdA1 LYS 332 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.41 1pvdA1 LYS 332 HG3 0.09 0.29 0.08 -0.04 1.46 1.88 1pvdA1 LYS 332 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.60 1pvdA1 LYS 332 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1pvdA1 LYS 332 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 1pvdA1 LYS 332 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.99 1pvdA1 LEU 333 H 0.04 0.53 -0.08 -0.55 8.37 8.31 1pvdA1 LEU 333 HA 0.02 -0.02 0.38 -0.75 4.35 3.98 1pvdA1 LEU 333 HB2 0.06 0.15 0.22 -0.04 1.64 2.02 1pvdA1 LEU 333 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.52 1pvdA1 LEU 333 HG 0.09 0.02 0.02 -0.04 1.64 1.72 1pvdA1 LEU 333 HD13 0.25 -0.02 -0.10 -0.04 0.93 1.02 1pvdA1 LEU 333 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 1pvdA1 LEU 334 H -0.00 0.59 -0.20 -0.55 8.37 8.21 1pvdA1 LEU 334 HA -0.03 -0.00 0.42 -0.75 4.35 3.98 1pvdA1 LEU 334 HB2 -0.01 0.17 0.07 -0.04 1.64 1.82 1pvdA1 LEU 334 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.60 1pvdA1 LEU 334 HG -0.04 0.18 0.03 -0.04 1.64 1.77 1pvdA1 LEU 334 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1pvdA1 LEU 334 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 1pvdA1 THR 335 H 0.00 0.40 -0.64 -0.55 8.28 7.50 1pvdA1 THR 335 HA -0.00 0.10 0.64 -0.75 4.39 4.37 1pvdA1 THR 335 HB 0.01 0.22 0.16 -0.04 4.32 4.67 1pvdA1 THR 335 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.11 1pvdA1 ASN 336 H -0.00 0.30 0.00 -0.55 8.53 8.29 1pvdA1 ASN 336 HA -0.00 0.26 1.13 -0.75 4.76 5.40 1pvdA1 ASN 336 HB2 0.01 -0.02 -0.03 -0.04 2.88 2.80 1pvdA1 ASN 336 HB3 0.01 0.00 0.05 -0.04 2.79 2.81 1pvdA1 ASN 336 HD21 0.01 0.10 -0.03 -0.04 7.03 7.06 1pvdA1 ASN 336 HD22 0.00 0.04 -0.32 -0.04 7.74 7.43 1pvdA1 ILE 337 H -0.01 0.57 0.14 -0.55 8.25 8.39 1pvdA1 ILE 337 HA -0.00 0.01 0.43 -0.75 4.18 3.86 1pvdA1 ILE 337 HB -0.02 0.18 0.04 -0.04 1.89 2.04 1pvdA1 ILE 337 HG12 -0.09 0.01 -0.11 -0.04 1.49 1.25 1pvdA1 ILE 337 HG13 -0.11 0.06 -0.17 -0.04 1.21 0.94 1pvdA1 ILE 337 HG23 -0.09 0.02 -0.17 -0.04 0.93 0.65 1pvdA1 ILE 337 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 1pvdA1 ALA 338 H -0.04 0.14 -0.21 -0.55 8.40 7.74 1pvdA1 ALA 338 HA -0.06 0.26 0.33 -0.75 4.34 4.13 1pvdA1 ALA 338 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1pvdA1 ASP 339 H -0.00 0.15 -0.42 -0.55 8.40 7.58 1pvdA1 ASP 339 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1pvdA1 ASP 339 HB2 0.01 0.15 0.17 -0.04 2.71 2.99 1pvdA1 ASP 339 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.63 1pvdA1 ALA 340 H 0.02 0.37 0.00 -0.55 8.40 8.24 1pvdA1 ALA 340 HA 0.04 0.01 0.45 -0.75 4.34 4.08 1pvdA1 ALA 340 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 1pvdA1 ALA 341 H 0.03 0.38 -0.36 -0.55 8.40 7.91 1pvdA1 ALA 341 HA 0.18 0.19 0.60 -0.75 4.34 4.55 1pvdA1 ALA 341 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1pvdA1 LYS 342 H 0.06 0.36 -0.32 -0.55 8.42 7.96 1pvdA1 LYS 342 HA 0.06 0.06 0.44 -0.75 4.32 4.13 1pvdA1 LYS 342 HB2 0.03 0.15 0.27 -0.04 1.87 2.28 1pvdA1 LYS 342 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 1pvdA1 LYS 342 HG2 0.03 -0.03 0.07 -0.04 1.46 1.48 1pvdA1 LYS 342 HG3 0.03 -0.02 0.09 -0.04 1.46 1.51 1pvdA1 LYS 342 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1pvdA1 LYS 342 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 1pvdA1 LYS 342 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1pvdA1 LYS 342 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1pvdA1 GLY 343 H 0.10 0.14 -0.47 -0.55 8.43 7.66 1pvdA1 GLY 343 HA2 0.05 0.03 0.58 -0.51 4.01 4.16 1pvdA1 GLY 343 HA3 0.07 -0.01 0.27 -0.51 4.01 3.83 1pvdA1 TYR 344 H 0.24 0.65 -0.19 -0.55 8.29 8.45 1pvdA1 TYR 344 HA 0.06 -0.04 0.53 -0.75 4.56 4.35 1pvdA1 TYR 344 HB2 0.24 -0.05 0.14 -0.04 3.06 3.36 1pvdA1 TYR 344 HB3 0.19 0.13 0.16 -0.04 2.98 3.42 1pvdA1 TYR 344 HD2 0.10 0.08 -0.04 -0.04 7.15 7.25 1pvdA1 TYR 344 HE2 0.06 0.14 0.03 -0.04 6.85 7.04 1pvdA1 LYS 345 H -0.47 0.21 0.17 -0.55 8.42 7.78 1pvdA1 LYS 345 HA -0.23 0.11 0.77 -0.75 4.32 4.21 1pvdA1 LYS 345 HB2 -0.15 -0.05 0.09 -0.04 1.87 1.71 1pvdA1 LYS 345 HB3 -0.11 0.01 0.06 -0.04 1.79 1.70 1pvdA1 LYS 345 HG2 -0.19 0.01 0.21 -0.04 1.46 1.45 1pvdA1 LYS 345 HG3 -0.08 -0.10 0.10 -0.04 1.46 1.33 1pvdA1 LYS 345 HD2 -0.02 -0.09 0.11 -0.04 1.69 1.64 1pvdA1 LYS 345 HD3 -0.06 0.20 0.26 -0.04 1.68 2.04 1pvdA1 LYS 345 HE2 0.08 -0.05 0.18 -0.04 2.99 3.16 1pvdA1 LYS 345 HE3 0.11 -0.06 0.20 -0.04 2.99 3.20 1pvdA1 PRO 346 HA -0.26 0.07 0.47 -0.51 4.44 4.21 1pvdA1 PRO 346 HB2 -0.04 -0.11 0.12 -0.04 2.28 2.20 1pvdA1 PRO 346 HB3 0.05 0.09 0.03 -0.04 2.02 2.15 1pvdA1 PRO 346 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 1pvdA1 PRO 346 HG3 0.10 0.15 0.05 -0.04 2.03 2.30 1pvdA1 PRO 346 HD2 -0.12 -0.03 0.22 -0.04 3.68 3.71 1pvdA1 PRO 346 HD3 -0.17 0.51 0.13 -0.04 3.65 4.08 1pvdA1 VAL 347 H 0.16 0.15 0.27 -0.55 8.24 8.27 1pvdA1 VAL 347 HA -0.00 0.00 0.62 -0.75 4.13 3.99 1pvdA1 VAL 347 HB 0.17 0.04 0.19 -0.04 2.12 2.47 1pvdA1 VAL 347 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 1pvdA1 VAL 347 HG23 0.03 0.02 0.10 -0.04 0.95 1.05 1pvdA1 ALA 348 H 0.02 0.03 0.15 -0.55 8.40 8.05 1pvdA1 ALA 348 HA 0.03 0.11 0.50 -0.75 4.34 4.21 1pvdA1 ALA 348 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1pvdA1 VAL 349 H 0.02 0.12 0.14 -0.55 8.24 7.96 1pvdA1 VAL 349 HA 0.03 0.12 0.60 -0.75 4.13 4.13 1pvdA1 VAL 349 HB -0.15 -0.01 -0.01 -0.04 2.12 1.90 1pvdA1 VAL 349 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1pvdA1 VAL 349 HG23 -0.04 0.06 -0.11 -0.04 0.95 0.82 1pvdA1 PRO 350 HA 0.02 -0.07 0.36 -0.51 4.44 4.25 1pvdA1 PRO 350 HB2 0.04 0.08 -0.07 -0.04 2.28 2.28 1pvdA1 PRO 350 HB3 0.05 -0.15 -0.07 -0.04 2.02 1.81 1pvdA1 PRO 350 HG2 0.23 0.07 0.01 -0.04 2.03 2.31 1pvdA1 PRO 350 HG3 0.13 0.09 0.01 -0.04 2.03 2.23 1pvdA1 PRO 350 HD2 -0.05 0.10 0.21 -0.04 3.68 3.90 1pvdA1 PRO 350 HD3 0.13 0.17 0.21 -0.04 3.65 4.11 1pvdA1 ALA 351 H 0.01 -0.01 0.15 -0.55 8.40 8.00 1pvdA1 ALA 351 HA 0.01 0.14 0.57 -0.75 4.34 4.30 1pvdA1 ALA 351 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1pvdA1 ARG 352 H 0.01 0.12 0.11 -0.55 8.46 8.14 1pvdA1 ARG 352 HA 0.02 0.04 0.56 -0.75 4.34 4.21 1pvdA1 ARG 352 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 1pvdA1 ARG 352 HB3 0.03 0.04 -0.00 -0.04 1.80 1.83 1pvdA1 ARG 352 HG2 0.06 -0.06 -0.03 -0.04 1.67 1.60 1pvdA1 ARG 352 HG3 0.03 0.03 -0.16 -0.04 1.67 1.53 1pvdA1 ARG 352 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.24 1pvdA1 ARG 352 HD3 0.20 -0.05 -0.08 -0.04 3.22 3.25 1pvdA1 THR 353 H 0.01 0.07 0.11 -0.55 8.28 7.92 1pvdA1 THR 353 HA 0.00 0.02 0.41 -0.75 4.39 4.06 1pvdA1 THR 353 HB -0.01 0.04 -0.02 -0.04 4.32 4.30 1pvdA1 THR 353 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1pvdA1 PRO 354 HA 0.00 0.06 0.44 -0.51 4.44 4.43 1pvdA1 PRO 354 HB2 0.00 0.14 -0.11 -0.04 2.28 2.27 1pvdA1 PRO 354 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 1pvdA1 PRO 354 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1pvdA1 PRO 354 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1pvdA1 PRO 354 HD2 0.00 0.00 0.21 -0.04 3.68 3.85 1pvdA1 PRO 354 HD3 0.01 0.19 0.17 -0.04 3.65 3.97 1pvdA1 ALA 355 H -0.00 0.06 0.12 -0.55 8.40 8.03 1pvdA1 ALA 355 HA -0.04 0.10 0.30 -0.75 4.34 3.94 1pvdA1 ALA 355 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1pvdA1 ASN 356 H -0.11 0.10 0.09 -0.55 8.53 8.07 1pvdA1 ASN 356 HA -0.02 -0.00 0.43 -0.75 4.76 4.42 1pvdA1 ASN 356 HB2 -0.22 -0.02 0.10 -0.04 2.88 2.70 1pvdA1 ASN 356 HB3 0.06 0.07 -0.08 -0.04 2.79 2.80 1pvdA1 ASN 356 HD21 -1.22 0.45 0.18 -0.04 7.03 6.40 1pvdA1 ASN 356 HD22 -1.45 -0.05 0.00 -0.04 7.74 6.20 1pvdA1 ALA 357 H 0.08 0.05 0.15 -0.55 8.40 8.13 1pvdA1 ALA 357 HA 0.06 0.06 0.38 -0.75 4.34 4.08 1pvdA1 ALA 357 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1pvdA1 ALA 358 H 0.07 0.09 0.13 -0.55 8.40 8.14 1pvdA1 ALA 358 HA 0.12 0.04 0.42 -0.75 4.34 4.17 1pvdA1 ALA 358 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1pvdA1 VAL 359 H 0.07 0.22 0.19 -0.55 8.24 8.17 1pvdA1 VAL 359 HA 0.00 0.13 0.61 -0.75 4.13 4.12 1pvdA1 VAL 359 HB -0.07 -0.02 0.11 -0.04 2.12 2.11 1pvdA1 VAL 359 HG13 0.03 0.03 -0.30 -0.04 0.97 0.69 1pvdA1 VAL 359 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.72 1pvdA1 PRO 360 HA -0.01 0.10 0.53 -0.51 4.44 4.54 1pvdA1 PRO 360 HB2 -0.04 -0.09 0.11 -0.04 2.28 2.22 1pvdA1 PRO 360 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1pvdA1 PRO 360 HG2 -0.02 0.08 0.09 -0.04 2.03 2.14 1pvdA1 PRO 360 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1pvdA1 PRO 360 HD2 -0.05 0.07 0.23 -0.04 3.68 3.89 1pvdA1 PRO 360 HD3 -0.02 0.21 0.23 -0.04 3.65 4.04 1pvdA1 ALA 361 H -0.02 0.23 0.21 -0.55 8.40 8.27 1pvdA1 ALA 361 HA -0.04 0.08 0.41 -0.75 4.34 4.03 1pvdA1 ALA 361 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1pvdA1 SER 362 H -0.05 0.01 -0.59 -0.55 8.46 7.29 1pvdA1 SER 362 HA -0.05 0.07 0.42 -0.75 4.49 4.18 1pvdA1 SER 362 HB2 -0.05 0.07 -0.30 -0.04 3.95 3.63 1pvdA1 SER 362 HB3 -0.03 0.03 0.01 -0.04 3.93 3.90 1pvdA1 THR 363 H -0.11 0.39 -0.19 -0.55 8.28 7.83 1pvdA1 THR 363 HA -0.11 0.07 0.40 -0.75 4.39 4.00 1pvdA1 THR 363 HB -0.33 -0.11 -0.03 -0.04 4.32 3.80 1pvdA1 THR 363 HG23 -0.20 0.07 -0.01 -0.04 1.22 1.03 1pvdA1 PRO 364 HA -0.11 0.21 0.62 -0.51 4.44 4.65 1pvdA1 PRO 364 HB2 -0.08 -0.03 0.01 -0.04 2.28 2.15 1pvdA1 PRO 364 HB3 -0.06 0.06 0.13 -0.04 2.02 2.12 1pvdA1 PRO 364 HG2 -0.05 0.01 0.11 -0.04 2.03 2.05 1pvdA1 PRO 364 HG3 -0.06 0.11 0.14 -0.04 2.03 2.18 1pvdA1 PRO 364 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 1pvdA1 PRO 364 HD3 -0.09 0.09 0.27 -0.04 3.65 3.89 1pvdA1 LEU 365 H -0.12 0.51 0.26 -0.55 8.37 8.47 1pvdA1 LEU 365 HA -0.33 -0.04 0.33 -0.75 4.35 3.56 1pvdA1 LEU 365 HB2 -0.07 0.25 0.06 -0.04 1.64 1.84 1pvdA1 LEU 365 HB3 -0.09 -0.03 -0.20 -0.04 1.64 1.27 1pvdA1 LEU 365 HG -0.08 -0.18 -0.53 -0.04 1.64 0.80 1pvdA1 LEU 365 HD13 0.11 0.02 -0.28 -0.04 0.93 0.74 1pvdA1 LEU 365 HD23 -0.20 0.00 -0.17 -0.04 0.89 0.49 1pvdA1 LYS 366 H -0.13 0.24 0.22 -0.55 8.42 8.19 1pvdA1 LYS 366 HA -0.04 0.18 0.74 -0.75 4.32 4.45 1pvdA1 LYS 366 HB2 -0.02 0.05 0.06 -0.04 1.87 1.93 1pvdA1 LYS 366 HB3 0.02 -0.13 0.03 -0.04 1.79 1.67 1pvdA1 LYS 366 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 1pvdA1 LYS 366 HG3 -0.06 0.17 -0.33 -0.04 1.46 1.20 1pvdA1 LYS 366 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 1pvdA1 LYS 366 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 1pvdA1 LYS 366 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 1pvdA1 LYS 366 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 1pvdA1 GLN 367 H 0.00 0.21 0.02 -0.55 8.47 8.16 1pvdA1 GLN 367 HA -0.33 0.10 0.34 -0.75 4.36 3.71 1pvdA1 GLN 367 HB2 0.13 -0.01 -0.17 -0.04 2.15 2.07 1pvdA1 GLN 367 HB3 0.36 0.05 -0.18 -0.04 2.02 2.21 1pvdA1 GLN 367 HG2 -0.10 0.01 -0.15 -0.04 2.40 2.12 1pvdA1 GLN 367 HG3 0.04 0.06 -0.17 -0.04 2.39 2.28 1pvdA1 GLN 367 HE21 0.19 -0.13 -0.06 -0.04 6.97 6.93 1pvdA1 GLN 367 HE22 0.10 0.11 -0.14 -0.04 7.69 7.73 1pvdA1 GLU 368 H 0.09 0.16 -0.10 -0.55 8.60 8.21 1pvdA1 GLU 368 HA 0.16 0.08 0.37 -0.75 4.29 4.15 1pvdA1 GLU 368 HB2 0.09 -0.04 0.19 -0.04 2.09 2.29 1pvdA1 GLU 368 HB3 0.09 0.03 0.09 -0.04 1.99 2.17 1pvdA1 GLU 368 HG2 0.06 0.04 0.07 -0.04 2.34 2.47 1pvdA1 GLU 368 HG3 0.06 0.12 -0.01 -0.04 2.34 2.47 1pvdA1 TRP 369 H 0.18 0.00 -0.47 -0.55 7.97 7.13 1pvdA1 TRP 369 HA -0.08 0.11 0.27 -0.75 4.62 4.17 1pvdA1 TRP 369 HB2 -0.09 -0.02 0.03 -0.04 3.23 3.12 1pvdA1 TRP 369 HB3 -0.18 0.06 0.10 -0.04 3.23 3.17 1pvdA1 TRP 369 HD1 -0.05 0.01 -0.03 -0.04 7.22 7.11 1pvdA1 TRP 369 HE1 -0.03 0.12 -0.08 -0.04 10.20 10.16 1pvdA1 TRP 369 HE3 -0.48 0.01 -0.22 -0.04 7.59 6.86 1pvdA1 TRP 369 HZ2 0.00 0.05 -0.07 -0.04 7.44 7.38 1pvdA1 TRP 369 HZ3 -0.95 -0.02 -0.09 -0.04 7.13 6.03 1pvdA1 TRP 369 HH2 0.07 0.05 -0.01 -0.04 7.19 7.25 1pvdA1 MET 370 H -0.00 0.42 0.02 -0.55 8.47 8.37 1pvdA1 MET 370 HA -0.78 0.05 0.47 -0.75 4.52 3.51 1pvdA1 MET 370 HB2 -0.37 0.04 0.00 -0.04 2.15 1.79 1pvdA1 MET 370 HB3 -0.87 -0.03 0.03 -0.04 2.03 1.11 1pvdA1 MET 370 HG2 -1.32 0.04 -0.23 -0.04 2.63 1.08 1pvdA1 MET 370 HG3 -1.80 -0.00 -0.08 -0.04 2.56 0.63 1pvdA1 MET 370 HE3 -1.24 -0.01 -0.18 -0.04 2.10 0.63 1pvdA1 TRP 371 H -0.39 0.52 -0.08 -0.55 7.97 7.48 1pvdA1 TRP 371 HA -0.23 0.01 0.31 -0.75 4.62 3.96 1pvdA1 TRP 371 HB2 -0.12 0.03 -0.00 -0.04 3.23 3.10 1pvdA1 TRP 371 HB3 -0.12 0.21 -0.08 -0.04 3.23 3.20 1pvdA1 TRP 371 HD1 -0.06 -0.07 -0.25 -0.04 7.22 6.80 1pvdA1 TRP 371 HE1 -0.03 -0.09 -0.12 -0.04 10.20 9.92 1pvdA1 TRP 371 HE3 -0.31 0.09 -0.13 -0.04 7.59 7.21 1pvdA1 TRP 371 HZ2 -0.03 -0.14 -0.12 -0.04 7.44 7.11 1pvdA1 TRP 371 HZ3 -1.05 0.07 -0.12 -0.04 7.13 5.99 1pvdA1 TRP 371 HH2 -0.27 -0.07 -0.06 -0.04 7.19 6.75 1pvdA1 ASN 372 H -0.10 0.21 -0.39 -0.55 8.53 7.70 1pvdA1 ASN 372 HA -0.04 0.19 0.42 -0.75 4.76 4.57 1pvdA1 ASN 372 HB2 -0.08 0.01 0.12 -0.04 2.88 2.89 1pvdA1 ASN 372 HB3 -0.29 0.03 0.12 -0.04 2.79 2.60 1pvdA1 ASN 372 HD21 -0.06 0.40 -0.12 -0.04 7.03 7.21 1pvdA1 ASN 372 HD22 -0.10 -0.13 -0.07 -0.04 7.74 7.40 1pvdA1 GLN 373 H -0.58 0.38 -0.12 -0.55 8.47 7.61 1pvdA1 GLN 373 HA -0.32 0.03 0.49 -0.75 4.36 3.81 1pvdA1 GLN 373 HB2 -1.74 0.11 0.11 -0.04 2.15 0.59 1pvdA1 GLN 373 HB3 -1.10 0.00 0.06 -0.04 2.02 0.94 1pvdA1 GLN 373 HG2 -0.84 -0.09 -0.07 -0.04 2.40 1.36 1pvdA1 GLN 373 HG3 -0.09 0.01 -0.05 -0.04 2.39 2.22 1pvdA1 GLN 373 HE21 0.09 0.02 -0.04 -0.04 6.97 7.00 1pvdA1 GLN 373 HE22 0.18 -0.03 -0.05 -0.04 7.69 7.76 1pvdA1 LEU 374 H -0.16 0.53 -0.16 -0.55 8.37 8.03 1pvdA1 LEU 374 HA 0.40 -0.00 0.42 -0.75 4.35 4.42 1pvdA1 LEU 374 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 1pvdA1 LEU 374 HB3 0.13 0.16 0.03 -0.04 1.64 1.92 1pvdA1 LEU 374 HG 0.27 0.05 -0.23 -0.04 1.64 1.69 1pvdA1 LEU 374 HD13 0.52 -0.02 -0.03 -0.04 0.93 1.36 1pvdA1 LEU 374 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1pvdA1 GLY 375 H 0.07 0.30 -0.36 -0.55 8.43 7.90 1pvdA1 GLY 375 HA2 0.14 0.08 0.35 -0.51 4.01 4.07 1pvdA1 GLY 375 HA3 0.08 0.07 0.33 -0.51 4.01 3.98 1pvdA1 ASN 376 H 0.11 0.36 -0.39 -0.55 8.53 8.07 1pvdA1 ASN 376 HA 0.07 0.06 0.44 -0.75 4.76 4.57 1pvdA1 ASN 376 HB2 0.14 0.10 0.05 -0.04 2.88 3.12 1pvdA1 ASN 376 HB3 0.10 -0.03 -0.02 -0.04 2.79 2.79 1pvdA1 ASN 376 HD21 -0.01 -0.09 0.02 -0.04 7.03 6.91 1pvdA1 ASN 376 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 1pvdA1 PHE 377 H 0.29 0.23 -0.20 -0.55 8.34 8.12 1pvdA1 PHE 377 HA 0.04 0.14 0.60 -0.75 4.62 4.65 1pvdA1 PHE 377 HB2 0.07 -0.12 0.03 -0.04 3.15 3.09 1pvdA1 PHE 377 HB3 0.12 0.12 0.12 -0.04 3.06 3.37 1pvdA1 PHE 377 HD2 0.06 0.08 -0.03 -0.04 7.28 7.34 1pvdA1 PHE 377 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 1pvdA1 PHE 377 HZ -0.98 0.02 -0.12 -0.04 7.32 6.20 1pvdA1 LEU 378 H 0.09 0.21 -0.09 -0.55 8.37 8.03 1pvdA1 LEU 378 HA -0.35 0.00 0.46 -0.75 4.35 3.70 1pvdA1 LEU 378 HB2 0.00 0.10 0.01 -0.04 1.64 1.72 1pvdA1 LEU 378 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.46 1pvdA1 LEU 378 HG 0.15 0.10 -0.08 -0.04 1.64 1.77 1pvdA1 LEU 378 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.81 1pvdA1 LEU 378 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 1pvdA1 GLN 379 H -0.20 0.20 0.19 -0.55 8.47 8.11 1pvdA1 GLN 379 HA -0.08 0.04 0.65 -0.75 4.36 4.22 1pvdA1 GLN 379 HB2 -0.09 -0.05 0.09 -0.04 2.15 2.06 1pvdA1 GLN 379 HB3 -0.15 0.15 -0.21 -0.04 2.02 1.77 1pvdA1 GLN 379 HG2 -0.24 -0.05 0.01 -0.04 2.40 2.08 1pvdA1 GLN 379 HG3 -0.13 0.05 -0.20 -0.04 2.39 2.08 1pvdA1 GLN 379 HE21 -0.08 0.01 0.02 -0.04 6.97 6.87 1pvdA1 GLN 379 HE22 -0.14 0.04 -0.02 -0.04 7.69 7.53 1pvdA1 GLU 380 H -0.05 0.08 0.14 -0.55 8.60 8.22 1pvdA1 GLU 380 HA -0.05 0.27 0.39 -0.75 4.29 4.14 1pvdA1 GLU 380 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.06 1pvdA1 GLU 380 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1pvdA1 GLU 380 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1pvdA1 GLU 380 HG3 -0.03 -0.01 0.13 -0.04 2.34 2.39 1pvdA1 GLY 381 H -0.05 0.62 0.27 -0.55 8.43 8.72 1pvdA1 GLY 381 HA2 -0.03 0.02 0.46 -0.51 4.01 3.96 1pvdA1 GLY 381 HA3 -0.04 0.07 0.80 -0.51 4.01 4.32 1pvdA1 ASP 382 H -0.10 0.31 -0.05 -0.55 8.40 8.01 1pvdA1 ASP 382 HA -0.08 0.13 0.55 -0.75 4.63 4.48 1pvdA1 ASP 382 HB2 -0.18 0.06 0.13 -0.04 2.71 2.67 1pvdA1 ASP 382 HB3 -0.15 -0.06 -0.14 -0.04 2.70 2.31 1pvdA1 VAL 383 H -0.03 0.64 0.40 -0.55 8.24 8.70 1pvdA1 VAL 383 HA 0.04 0.17 0.94 -0.75 4.13 4.53 1pvdA1 VAL 383 HB 0.01 -0.02 0.22 -0.04 2.12 2.29 1pvdA1 VAL 383 HG13 0.08 -0.04 -0.19 -0.04 0.97 0.78 1pvdA1 VAL 383 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.87 1pvdA1 VAL 384 H -0.01 0.81 0.28 -0.55 8.24 8.77 1pvdA1 VAL 384 HA 0.12 0.23 0.98 -0.75 4.13 4.70 1pvdA1 VAL 384 HB -0.17 0.03 0.06 -0.04 2.12 2.00 1pvdA1 VAL 384 HG13 0.25 -0.03 -0.21 -0.04 0.97 0.94 1pvdA1 VAL 384 HG23 -0.19 0.01 -0.26 -0.04 0.95 0.46 1pvdA1 ILE 385 H 0.19 0.70 0.38 -0.55 8.25 8.96 1pvdA1 ILE 385 HA 0.15 0.24 0.96 -0.75 4.18 4.78 1pvdA1 ILE 385 HB 0.10 -0.07 0.04 -0.04 1.89 1.92 1pvdA1 ILE 385 HG12 0.11 0.06 -0.28 -0.04 1.49 1.34 1pvdA1 ILE 385 HG13 0.10 0.04 -0.32 -0.04 1.21 0.99 1pvdA1 ILE 385 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1pvdA1 ILE 385 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.60 1pvdA1 ALA 386 H 0.15 0.68 0.33 -0.55 8.40 9.00 1pvdA1 ALA 386 HA 0.26 0.18 0.98 -0.75 4.34 5.01 1pvdA1 ALA 386 HB3 0.07 0.00 -0.19 -0.04 1.41 1.25 1pvdA1 GLU 387 H 0.18 0.46 0.25 -0.55 8.60 8.95 1pvdA1 GLU 387 HA 0.12 0.06 0.59 -0.75 4.29 4.31 1pvdA1 GLU 387 HB2 0.11 0.01 0.12 -0.04 2.09 2.28 1pvdA1 GLU 387 HB3 0.12 -0.15 0.19 -0.04 1.99 2.12 1pvdA1 GLU 387 HG2 0.06 -0.12 0.12 -0.04 2.34 2.37 1pvdA1 GLU 387 HG3 0.05 0.33 0.07 -0.04 2.34 2.75 1pvdA1 THR 388 H 0.05 0.09 0.10 -0.55 8.28 7.97 1pvdA1 THR 388 HA -0.03 0.09 0.37 -0.75 4.39 4.06 1pvdA1 THR 388 HB -0.02 -0.08 -0.03 -0.04 4.32 4.16 1pvdA1 THR 388 HG23 -0.04 0.05 -0.10 -0.04 1.22 1.09 1pvdA1 GLY 389 H 0.06 0.35 0.25 -0.55 8.43 8.54 1pvdA1 GLY 389 HA2 0.10 0.09 0.30 -0.51 4.01 3.99 1pvdA1 GLY 389 HA3 0.09 0.06 0.70 -0.51 4.01 4.34 1pvdA1 THR 390 H 0.14 0.13 0.15 -0.55 8.28 8.16 1pvdA1 THR 390 HA 0.23 0.15 0.50 -0.75 4.39 4.52 1pvdA1 THR 390 HB 0.19 0.02 0.07 -0.04 4.32 4.55 1pvdA1 THR 390 HG23 0.08 0.05 0.02 -0.04 1.22 1.33 1pvdA1 SER 391 H 0.18 0.05 -0.27 -0.55 8.46 7.87 1pvdA1 SER 391 HA 0.25 0.09 0.37 -0.75 4.49 4.44 1pvdA1 SER 391 HB2 0.19 0.13 -0.03 -0.04 3.95 4.19 1pvdA1 SER 391 HB3 0.35 0.10 -0.03 -0.04 3.93 4.31 1pvdA1 ALA 392 H -0.02 0.26 -0.26 -0.55 8.40 7.84 1pvdA1 ALA 392 HA -0.19 0.12 0.36 -0.75 4.34 3.88 1pvdA1 ALA 392 HB3 -0.16 0.04 -0.16 -0.04 1.41 1.10 1pvdA1 PHE 393 H -0.01 0.17 -0.37 -0.55 8.34 7.57 1pvdA1 PHE 393 HA -0.17 0.13 0.51 -0.75 4.62 4.34 1pvdA1 PHE 393 HB2 -0.11 0.04 0.15 -0.04 3.15 3.19 1pvdA1 PHE 393 HB3 -0.12 -0.02 0.01 -0.04 3.06 2.88 1pvdA1 PHE 393 HD2 -0.07 0.04 0.01 -0.04 7.28 7.23 1pvdA1 PHE 393 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.23 1pvdA1 PHE 393 HZ -0.04 0.05 -0.04 -0.04 7.32 7.25 1pvdA1 GLY 394 H -0.45 0.36 -0.12 -0.55 8.43 7.67 1pvdA1 GLY 394 HA2 -0.72 0.01 0.34 -0.51 4.01 3.14 1pvdA1 GLY 394 HA3 -2.27 0.01 0.22 -0.51 4.01 1.45 1pvdA1 ILE 395 H -0.94 0.41 -0.18 -0.55 8.25 6.99 1pvdA1 ILE 395 HA -0.48 0.06 0.45 -0.75 4.18 3.46 1pvdA1 ILE 395 HB -0.43 0.11 0.06 -0.04 1.89 1.59 1pvdA1 ILE 395 HG12 0.10 0.01 -0.16 -0.04 1.49 1.40 1pvdA1 ILE 395 HG13 0.05 0.06 -0.09 -0.04 1.21 1.19 1pvdA1 ILE 395 HG23 -0.18 0.04 -0.15 -0.04 0.93 0.60 1pvdA1 ILE 395 HD13 0.13 -0.00 -0.09 -0.04 0.88 0.88 1pvdA1 ASN 396 H -0.34 0.17 -0.50 -0.55 8.53 7.31 1pvdA1 ASN 396 HA -0.21 0.07 0.36 -0.75 4.76 4.23 1pvdA1 ASN 396 HB2 -0.18 0.28 -0.01 -0.04 2.88 2.94 1pvdA1 ASN 396 HB3 -0.13 -0.04 -0.05 -0.04 2.79 2.53 1pvdA1 ASN 396 HD21 -0.22 -0.09 0.04 -0.04 7.03 6.72 1pvdA1 ASN 396 HD22 -0.13 0.03 0.06 -0.04 7.74 7.66 1pvdA1 GLN 397 H -0.26 0.35 -0.73 -0.55 8.47 7.29 1pvdA1 GLN 397 HA -0.07 0.13 0.73 -0.75 4.36 4.40 1pvdA1 GLN 397 HB2 -0.04 0.07 0.03 -0.04 2.15 2.17 1pvdA1 GLN 397 HB3 0.00 -0.04 0.07 -0.04 2.02 2.02 1pvdA1 GLN 397 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.31 1pvdA1 GLN 397 HG3 -0.10 -0.01 -0.24 -0.04 2.39 2.00 1pvdA1 GLN 397 HE21 -0.01 -0.27 -0.04 -0.04 6.97 6.60 1pvdA1 GLN 397 HE22 -0.04 0.14 -0.06 -0.04 7.69 7.69 1pvdA1 THR 398 H -0.12 0.43 -0.30 -0.55 8.28 7.74 1pvdA1 THR 398 HA 0.05 0.21 0.70 -0.75 4.39 4.59 1pvdA1 THR 398 HB 0.11 0.06 -0.01 -0.04 4.32 4.44 1pvdA1 THR 398 HG23 0.25 -0.02 -0.23 -0.04 1.22 1.18 1pvdA1 THR 399 H 0.05 0.18 0.15 -0.55 8.28 8.10 1pvdA1 THR 399 HA -0.04 0.09 0.63 -0.75 4.39 4.32 1pvdA1 THR 399 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1pvdA1 THR 399 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 1pvdA1 PHE 400 H 0.03 0.11 0.11 -0.55 8.34 8.03 1pvdA1 PHE 400 HA -0.02 0.15 0.57 -0.75 4.62 4.57 1pvdA1 PHE 400 HB2 -0.10 -0.13 0.07 -0.04 3.15 2.95 1pvdA1 PHE 400 HB3 -0.06 0.18 -0.05 -0.04 3.06 3.09 1pvdA1 PHE 400 HD2 -0.04 0.01 -0.26 -0.04 7.28 6.94 1pvdA1 PHE 400 HE2 -0.03 -0.03 -0.28 -0.04 7.38 7.00 1pvdA1 PHE 400 HZ -0.02 -0.07 -0.17 -0.04 7.32 7.02 1pvdA1 PRO 401 HA 0.01 0.06 0.37 -0.51 4.44 4.37 1pvdA1 PRO 401 HB2 -0.03 0.03 -0.08 -0.04 2.28 2.16 1pvdA1 PRO 401 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.05 1pvdA1 PRO 401 HG2 -0.07 0.04 -0.61 -0.04 2.03 1.35 1pvdA1 PRO 401 HG3 -0.03 0.26 -0.49 -0.04 2.03 1.73 1pvdA1 PRO 401 HD2 -0.07 0.07 -0.02 -0.04 3.68 3.62 1pvdA1 PRO 401 HD3 0.04 0.20 0.09 -0.04 3.65 3.94 1pvdA1 ASN 402 H -0.01 0.09 0.11 -0.55 8.53 8.18 1pvdA1 ASN 402 HA -0.01 -0.09 0.46 -0.75 4.76 4.37 1pvdA1 ASN 402 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 1pvdA1 ASN 402 HB3 -0.01 0.04 0.06 -0.04 2.79 2.84 1pvdA1 ASN 402 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 1pvdA1 ASN 402 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1pvdA1 ASN 403 H -0.01 0.07 0.14 -0.55 8.53 8.19 1pvdA1 ASN 403 HA 0.01 0.11 0.28 -0.75 4.76 4.40 1pvdA1 ASN 403 HB2 -0.01 -0.04 -0.01 -0.04 2.88 2.79 1pvdA1 ASN 403 HB3 -0.02 0.02 -0.06 -0.04 2.79 2.70 1pvdA1 ASN 403 HD21 0.01 0.06 -0.03 -0.04 7.03 7.03 1pvdA1 ASN 403 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70 1pvdA1 THR 404 H -0.00 0.15 -0.05 -0.55 8.28 7.83 1pvdA1 THR 404 HA -0.09 0.29 0.84 -0.75 4.39 4.68 1pvdA1 THR 404 HB -0.14 -0.09 -0.04 -0.04 4.32 4.01 1pvdA1 THR 404 HG23 -0.89 0.00 -0.26 -0.04 1.22 0.04 1pvdA1 TYR 405 H 0.03 0.59 0.28 -0.55 8.29 8.65 1pvdA1 TYR 405 HA 0.01 0.11 0.75 -0.75 4.56 4.68 1pvdA1 TYR 405 HB2 -0.03 0.05 -0.01 -0.04 3.06 3.03 1pvdA1 TYR 405 HB3 -0.03 -0.07 0.11 -0.04 2.98 2.95 1pvdA1 TYR 405 HD2 0.00 -0.08 -0.22 -0.04 7.15 6.81 1pvdA1 TYR 405 HE2 0.02 -0.08 -0.09 -0.04 6.85 6.66 1pvdA1 GLY 406 H -0.35 0.29 0.24 -0.55 8.43 8.06 1pvdA1 GLY 406 HA2 0.08 0.28 0.97 -0.51 4.01 4.83 1pvdA1 GLY 406 HA3 0.15 0.02 0.23 -0.51 4.01 3.89 1pvdA1 ILE 407 H 0.13 0.60 0.31 -0.55 8.25 8.74 1pvdA1 ILE 407 HA 0.12 0.25 0.94 -0.75 4.18 4.75 1pvdA1 ILE 407 HB 0.17 -0.08 0.03 -0.04 1.89 1.97 1pvdA1 ILE 407 HG12 0.35 0.08 -0.07 -0.04 1.49 1.81 1pvdA1 ILE 407 HG13 0.38 0.07 -0.47 -0.04 1.21 1.15 1pvdA1 ILE 407 HG23 0.31 -0.05 -0.20 -0.04 0.93 0.95 1pvdA1 ILE 407 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 1pvdA1 SER 408 H 0.06 0.39 0.07 -0.55 8.46 8.43 1pvdA1 SER 408 HA 0.07 0.14 0.74 -0.75 4.49 4.69 1pvdA1 SER 408 HB2 0.00 0.09 -0.20 -0.04 3.95 3.80 1pvdA1 SER 408 HB3 -0.04 0.05 0.02 -0.04 3.93 3.92 1pvdA1 GLN 409 H 0.05 0.18 0.02 -0.55 8.47 8.18 1pvdA1 GLN 409 HA -0.08 0.23 0.48 -0.75 4.36 4.23 1pvdA1 GLN 409 HB2 -0.53 0.06 0.07 -0.04 2.15 1.71 1pvdA1 GLN 409 HB3 -0.20 -0.11 0.21 -0.04 2.02 1.88 1pvdA1 GLN 409 HG2 -0.09 -0.17 0.04 -0.04 2.40 2.14 1pvdA1 GLN 409 HG3 -0.43 0.20 0.00 -0.04 2.39 2.13 1pvdA1 GLN 409 HE21 -0.13 -0.01 0.01 -0.04 6.97 6.80 1pvdA1 GLN 409 HE22 -0.44 0.18 -0.05 -0.04 7.69 7.34 1pvdA1 VAL 410 H -0.04 0.67 0.02 -0.55 8.24 8.34 1pvdA1 VAL 410 HA -0.09 0.01 0.28 -0.75 4.13 3.58 1pvdA1 VAL 410 HB -0.05 0.02 0.12 -0.04 2.12 2.17 1pvdA1 VAL 410 HG13 -0.09 -0.00 -0.08 -0.04 0.97 0.76 1pvdA1 VAL 410 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 1pvdA1 LEU 411 H 0.02 0.07 -0.06 -0.55 8.37 7.85 1pvdA1 LEU 411 HA 0.03 0.18 0.71 -0.75 4.35 4.52 1pvdA1 LEU 411 HB2 0.05 0.06 0.03 -0.04 1.64 1.75 1pvdA1 LEU 411 HB3 0.07 -0.06 0.11 -0.04 1.64 1.72 1pvdA1 LEU 411 HG 0.21 -0.06 -0.20 -0.04 1.64 1.55 1pvdA1 LEU 411 HD13 0.12 0.02 -0.05 -0.04 0.93 0.97 1pvdA1 LEU 411 HD23 0.11 0.04 -0.06 -0.04 0.89 0.94 1pvdA1 TRP 412 H 0.21 0.03 -0.03 -0.55 7.97 7.63 1pvdA1 TRP 412 HA -0.03 0.13 0.48 -0.75 4.62 4.45 1pvdA1 TRP 412 HB2 -0.05 0.08 0.12 -0.04 3.23 3.34 1pvdA1 TRP 412 HB3 -0.14 -0.08 0.12 -0.04 3.23 3.08 1pvdA1 TRP 412 HD1 -0.07 -0.12 -0.03 -0.04 7.22 6.96 1pvdA1 TRP 412 HE1 0.07 0.05 0.06 -0.04 10.20 10.34 1pvdA1 TRP 412 HE3 0.01 0.04 -0.03 -0.04 7.59 7.57 1pvdA1 TRP 412 HZ2 0.03 -0.06 0.03 -0.04 7.44 7.39 1pvdA1 TRP 412 HZ3 0.03 0.05 -0.02 -0.04 7.13 7.14 1pvdA1 TRP 412 HH2 0.02 0.00 -0.01 -0.04 7.19 7.15 1pvdA1 GLY 413 H -0.02 0.30 -0.13 -0.55 8.43 8.03 1pvdA1 GLY 413 HA2 -0.09 -0.03 0.25 -0.51 4.01 3.63 1pvdA1 GLY 413 HA3 -0.14 0.13 0.25 -0.51 4.01 3.74 1pvdA1 SER 414 H -0.06 0.09 -0.07 -0.55 8.46 7.87 1pvdA1 SER 414 HA -0.13 0.22 0.73 -0.75 4.49 4.55 1pvdA1 SER 414 HB2 0.03 0.17 -0.03 -0.04 3.95 4.08 1pvdA1 SER 414 HB3 0.21 -0.07 0.14 -0.04 3.93 4.16 1pvdA1 ILE 415 H -0.06 0.32 0.12 -0.55 8.25 8.08 1pvdA1 ILE 415 HA -0.00 0.02 0.31 -0.75 4.18 3.75 1pvdA1 ILE 415 HB -0.04 -0.08 0.15 -0.04 1.89 1.88 1pvdA1 ILE 415 HG12 -0.08 0.09 0.07 -0.04 1.49 1.52 1pvdA1 ILE 415 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 1pvdA1 ILE 415 HG23 -0.08 0.05 0.02 -0.04 0.93 0.87 1pvdA1 ILE 415 HD13 -0.16 -0.00 -0.07 -0.04 0.88 0.61 1pvdA1 GLY 416 H 0.07 0.13 -0.22 -0.55 8.43 7.87 1pvdA1 GLY 416 HA2 0.04 0.29 1.02 -0.51 4.01 4.85 1pvdA1 GLY 416 HA3 0.11 0.03 0.25 -0.51 4.01 3.88 1pvdA1 PHE 417 H -0.13 0.40 -0.02 -0.55 8.34 8.04 1pvdA1 PHE 417 HA -1.70 0.01 0.39 -0.75 4.62 2.56 1pvdA1 PHE 417 HB2 -0.45 0.04 0.16 -0.04 3.15 2.87 1pvdA1 PHE 417 HB3 -0.21 -0.00 0.11 -0.04 3.06 2.91 1pvdA1 PHE 417 HD2 -0.15 -0.06 -0.03 -0.04 7.28 7.00 1pvdA1 PHE 417 HE2 0.04 0.06 -0.10 -0.04 7.38 7.34 1pvdA1 PHE 417 HZ 0.04 0.14 -0.15 -0.04 7.32 7.31 1pvdA1 THR 418 H -0.02 0.11 -0.35 -0.55 8.28 7.47 1pvdA1 THR 418 HA -0.48 0.06 0.26 -0.75 4.39 3.48 1pvdA1 THR 418 HB -0.00 0.09 -0.12 -0.04 4.32 4.25 1pvdA1 THR 418 HG23 0.16 0.00 -0.27 -0.04 1.22 1.07 1pvdA1 THR 419 H -0.05 0.33 -0.21 -0.55 8.28 7.80 1pvdA1 THR 419 HA -0.00 0.11 0.27 -0.75 4.39 4.01 1pvdA1 THR 419 HB 0.06 0.04 -0.08 -0.04 4.32 4.30 1pvdA1 THR 419 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 1pvdA1 GLY 420 H -0.07 0.25 -0.20 -0.55 8.43 7.87 1pvdA1 GLY 420 HA2 -0.01 0.05 0.50 -0.51 4.01 4.04 1pvdA1 GLY 420 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 1pvdA1 ALA 421 H -0.50 0.49 -0.08 -0.55 8.40 7.77 1pvdA1 ALA 421 HA -0.27 0.05 0.30 -0.75 4.34 3.67 1pvdA1 ALA 421 HB3 -0.80 0.01 -0.07 -0.04 1.41 0.51 1pvdA1 THR 422 H -0.14 0.45 -0.44 -0.55 8.28 7.61 1pvdA1 THR 422 HA -0.03 0.05 0.38 -0.75 4.39 4.04 1pvdA1 THR 422 HB -0.03 0.04 -0.02 -0.04 4.32 4.28 1pvdA1 THR 422 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.98 1pvdA1 LEU 423 H -0.05 0.32 -0.24 -0.55 8.37 7.84 1pvdA1 LEU 423 HA -0.11 0.08 0.40 -0.75 4.35 3.97 1pvdA1 LEU 423 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 1pvdA1 LEU 423 HB3 0.00 0.05 0.17 -0.04 1.64 1.81 1pvdA1 LEU 423 HG 0.05 -0.05 -0.03 -0.04 1.64 1.58 1pvdA1 LEU 423 HD13 0.36 -0.01 -0.14 -0.04 0.93 1.09 1pvdA1 LEU 423 HD23 -0.22 0.03 -0.13 -0.04 0.89 0.53 1pvdA1 GLY 424 H -0.04 0.30 -0.16 -0.55 8.43 7.99 1pvdA1 GLY 424 HA2 0.43 0.03 0.32 -0.51 4.01 4.28 1pvdA1 GLY 424 HA3 -0.00 0.21 0.32 -0.51 4.01 4.03 1pvdA1 ALA 425 H -0.00 0.63 -0.10 -0.55 8.40 8.38 1pvdA1 ALA 425 HA -0.04 0.10 0.38 -0.75 4.34 4.03 1pvdA1 ALA 425 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1pvdA1 ALA 426 H -0.00 0.42 -0.46 -0.55 8.40 7.81 1pvdA1 ALA 426 HA -0.02 0.07 0.50 -0.75 4.34 4.14 1pvdA1 ALA 426 HB3 -0.10 -0.00 0.08 -0.04 1.41 1.34 1pvdA1 PHE 427 H 0.16 0.44 -0.11 -0.55 8.34 8.28 1pvdA1 PHE 427 HA -0.01 0.07 0.36 -0.75 4.62 4.28 1pvdA1 PHE 427 HB2 0.22 0.12 0.16 -0.04 3.15 3.62 1pvdA1 PHE 427 HB3 0.18 -0.02 -0.12 -0.04 3.06 3.06 1pvdA1 PHE 427 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 1pvdA1 PHE 427 HE2 -0.59 -0.05 -0.09 -0.04 7.38 6.61 1pvdA1 PHE 427 HZ -1.00 0.08 -0.04 -0.04 7.32 6.31 1pvdA1 ALA 428 H 0.16 0.32 -0.20 -0.55 8.40 8.13 1pvdA1 ALA 428 HA -0.16 0.07 0.56 -0.75 4.34 4.06 1pvdA1 ALA 428 HB3 -0.50 0.00 0.14 -0.04 1.41 1.01 1pvdA1 ALA 429 H -0.04 0.71 -0.06 -0.55 8.40 8.46 1pvdA1 ALA 429 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1pvdA1 ALA 429 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1pvdA1 GLU 430 H 0.02 0.43 -0.39 -0.55 8.60 8.11 1pvdA1 GLU 430 HA 0.01 0.02 0.19 -0.75 4.29 3.76 1pvdA1 GLU 430 HB2 0.03 0.04 0.10 -0.04 2.09 2.21 1pvdA1 GLU 430 HB3 0.08 0.09 0.08 -0.04 1.99 2.20 1pvdA1 GLU 430 HG2 0.05 -0.02 -0.15 -0.04 2.34 2.18 1pvdA1 GLU 430 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1pvdA1 GLU 431 H 0.02 0.32 -0.44 -0.55 8.60 7.95 1pvdA1 GLU 431 HA 0.02 -0.01 0.40 -0.75 4.29 3.95 1pvdA1 GLU 431 HB2 -0.01 0.21 0.17 -0.04 2.09 2.43 1pvdA1 GLU 431 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 1pvdA1 GLU 431 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1pvdA1 GLU 431 HG3 0.07 0.11 0.07 -0.04 2.34 2.54 1pvdA1 ILE 432 H -0.02 0.25 -0.48 -0.55 8.25 7.45 1pvdA1 ILE 432 HA -0.03 0.08 0.76 -0.75 4.18 4.24 1pvdA1 ILE 432 HB -0.05 0.02 0.18 -0.04 1.89 2.00 1pvdA1 ILE 432 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.34 1pvdA1 ILE 432 HG13 -0.07 0.11 -0.08 -0.04 1.21 1.12 1pvdA1 ILE 432 HG23 -0.04 -0.04 -0.08 -0.04 0.93 0.74 1pvdA1 ILE 432 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 1pvdA1 ASP 433 H -0.02 0.92 0.12 -0.55 8.40 8.87 1pvdA1 ASP 433 HA -0.01 0.10 0.54 -0.75 4.63 4.51 1pvdA1 ASP 433 HB2 -0.01 0.14 -0.04 -0.04 2.71 2.76 1pvdA1 ASP 433 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 1pvdA1 PRO 434 HA 0.01 0.13 0.45 -0.51 4.44 4.51 1pvdA1 PRO 434 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1pvdA1 PRO 434 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 1pvdA1 PRO 434 HG2 0.01 -0.05 0.06 -0.04 2.03 2.02 1pvdA1 PRO 434 HG3 0.02 0.12 0.10 -0.04 2.03 2.22 1pvdA1 PRO 434 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1pvdA1 PRO 434 HD3 0.00 0.26 0.11 -0.04 3.65 3.98 1pvdA1 LYS 435 H -0.00 0.03 -0.40 -0.55 8.42 7.49 1pvdA1 LYS 435 HA -0.00 0.16 0.64 -0.75 4.32 4.37 1pvdA1 LYS 435 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.81 1pvdA1 LYS 435 HB3 -0.01 0.01 0.02 -0.04 1.79 1.76 1pvdA1 LYS 435 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 1pvdA1 LYS 435 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1pvdA1 LYS 435 HD2 0.00 -0.04 -0.27 -0.04 1.69 1.33 1pvdA1 LYS 435 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1pvdA1 LYS 435 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1pvdA1 LYS 435 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1pvdA1 LYS 436 H -0.01 0.18 -0.17 -0.55 8.42 7.87 1pvdA1 LYS 436 HA -0.03 -0.00 0.44 -0.75 4.32 3.98 1pvdA1 LYS 436 HB2 -0.02 -0.06 0.16 -0.04 1.87 1.92 1pvdA1 LYS 436 HB3 -0.02 0.04 0.06 -0.04 1.79 1.84 1pvdA1 LYS 436 HG2 -0.03 -0.11 -0.02 -0.04 1.46 1.25 1pvdA1 LYS 436 HG3 -0.03 0.28 0.14 -0.04 1.46 1.81 1pvdA1 LYS 436 HD2 -0.03 -0.08 0.09 -0.04 1.69 1.64 1pvdA1 LYS 436 HD3 -0.03 -0.01 0.08 -0.04 1.68 1.68 1pvdA1 LYS 436 HE2 -0.04 0.14 0.04 -0.04 2.99 3.09 1pvdA1 LYS 436 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.86 1pvdA1 ARG 437 H -0.03 0.13 0.15 -0.55 8.46 8.15 1pvdA1 ARG 437 HA 0.07 0.19 0.72 -0.75 4.34 4.56 1pvdA1 ARG 437 HB2 -0.09 -0.09 0.04 -0.04 1.90 1.72 1pvdA1 ARG 437 HB3 0.04 -0.03 -0.07 -0.04 1.80 1.71 1pvdA1 ARG 437 HG2 0.08 0.04 -0.06 -0.04 1.67 1.68 1pvdA1 ARG 437 HG3 -0.04 0.06 0.02 -0.04 1.67 1.67 1pvdA1 ARG 437 HD2 -0.12 -0.02 -0.09 -0.04 3.22 2.95 1pvdA1 ARG 437 HD3 -0.09 0.15 0.02 -0.04 3.22 3.26 1pvdA1 VAL 438 H 0.11 0.26 0.16 -0.55 8.24 8.22 1pvdA1 VAL 438 HA 0.05 0.22 0.89 -0.75 4.13 4.53 1pvdA1 VAL 438 HB 0.04 -0.06 0.06 -0.04 2.12 2.11 1pvdA1 VAL 438 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1pvdA1 VAL 438 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 1pvdA1 ILE 439 H 0.09 0.78 0.37 -0.55 8.25 8.94 1pvdA1 ILE 439 HA 0.26 0.16 1.01 -0.75 4.18 4.85 1pvdA1 ILE 439 HB 0.16 -0.00 0.18 -0.04 1.89 2.18 1pvdA1 ILE 439 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.33 1pvdA1 ILE 439 HG13 0.06 -0.13 -0.59 -0.04 1.21 0.51 1pvdA1 ILE 439 HG23 0.35 -0.02 -0.12 -0.04 0.93 1.09 1pvdA1 ILE 439 HD13 -0.16 0.02 -0.13 -0.04 0.88 0.56 1pvdA1 LEU 440 H 0.15 0.83 0.47 -0.55 8.37 9.28 1pvdA1 LEU 440 HA 0.14 0.22 1.01 -0.75 4.35 4.96 1pvdA1 LEU 440 HB2 0.07 0.06 -0.05 -0.04 1.64 1.68 1pvdA1 LEU 440 HB3 0.07 -0.11 0.10 -0.04 1.64 1.66 1pvdA1 LEU 440 HG 0.04 0.07 -0.20 -0.04 1.64 1.52 1pvdA1 LEU 440 HD13 0.06 -0.04 -0.25 -0.04 0.93 0.66 1pvdA1 LEU 440 HD23 0.10 -0.04 -0.34 -0.04 0.89 0.56 1pvdA1 PHE 441 H 0.28 0.62 0.30 -0.55 8.34 8.99 1pvdA1 PHE 441 HA 0.27 0.25 0.90 -0.75 4.62 5.29 1pvdA1 PHE 441 HB2 0.28 0.06 0.19 -0.04 3.15 3.64 1pvdA1 PHE 441 HB3 0.40 -0.16 0.01 -0.04 3.06 3.28 1pvdA1 PHE 441 HD2 0.19 -0.01 -0.13 -0.04 7.28 7.29 1pvdA1 PHE 441 HE2 -0.09 0.02 -0.15 -0.04 7.38 7.12 1pvdA1 PHE 441 HZ -0.49 0.05 -0.12 -0.04 7.32 6.72 1pvdA1 ILE 442 H 0.18 0.79 0.34 -0.55 8.25 9.02 1pvdA1 ILE 442 HA 0.18 0.10 1.07 -0.75 4.18 4.78 1pvdA1 ILE 442 HB 0.11 0.05 -0.26 -0.04 1.89 1.74 1pvdA1 ILE 442 HG12 0.07 0.15 -0.12 -0.04 1.49 1.56 1pvdA1 ILE 442 HG13 0.09 -0.06 0.06 -0.04 1.21 1.26 1pvdA1 ILE 442 HG23 0.07 0.03 -0.18 -0.04 0.93 0.81 1pvdA1 ILE 442 HD13 0.06 -0.00 -0.24 -0.04 0.88 0.66 1pvdA1 GLY 443 H 0.11 0.15 0.17 -0.55 8.43 8.31 1pvdA1 GLY 443 HA2 0.11 0.17 0.64 -0.51 4.01 4.42 1pvdA1 GLY 443 HA3 0.10 0.00 0.42 -0.51 4.01 4.02 1pvdA1 ASP 444 H 0.04 0.50 0.29 -0.55 8.40 8.68 1pvdA1 ASP 444 HA -0.09 0.09 0.32 -0.75 4.63 4.19 1pvdA1 ASP 444 HB2 0.11 0.05 0.08 -0.04 2.71 2.91 1pvdA1 ASP 444 HB3 -0.02 0.05 0.05 -0.04 2.70 2.73 1pvdA1 GLY 445 H 0.08 0.06 -0.17 -0.55 8.43 7.85 1pvdA1 GLY 445 HA2 0.05 0.14 0.43 -0.51 4.01 4.13 1pvdA1 GLY 445 HA3 0.31 0.07 0.20 -0.51 4.01 4.08 1pvdA1 SER 446 H 0.06 0.07 -0.13 -0.55 8.46 7.91 1pvdA1 SER 446 HA 0.03 0.08 0.47 -0.75 4.49 4.31 1pvdA1 SER 446 HB2 0.05 -0.08 0.12 -0.04 3.95 3.99 1pvdA1 SER 446 HB3 0.04 0.49 0.29 -0.04 3.93 4.71 1pvdA1 LEU 447 H 0.03 0.42 -0.22 -0.55 8.37 8.06 1pvdA1 LEU 447 HA 0.10 0.01 0.33 -0.75 4.35 4.04 1pvdA1 LEU 447 HB2 0.04 0.13 0.01 -0.04 1.64 1.79 1pvdA1 LEU 447 HB3 0.05 0.08 -0.02 -0.04 1.64 1.72 1pvdA1 LEU 447 HG 0.09 0.02 -0.10 -0.04 1.64 1.61 1pvdA1 LEU 447 HD13 0.29 0.01 -0.11 -0.04 0.93 1.07 1pvdA1 LEU 447 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.93 1pvdA1 GLN 448 H -0.11 0.28 -0.34 -0.55 8.47 7.76 1pvdA1 GLN 448 HA 0.08 0.02 0.43 -0.75 4.36 4.14 1pvdA1 GLN 448 HB2 -0.10 0.22 0.07 -0.04 2.15 2.30 1pvdA1 GLN 448 HB3 -0.11 -0.00 -0.00 -0.04 2.02 1.86 1pvdA1 GLN 448 HG2 -2.05 -0.06 0.04 -0.04 2.40 0.30 1pvdA1 GLN 448 HG3 -0.55 0.20 0.13 -0.04 2.39 2.13 1pvdA1 GLN 448 HE21 -0.71 0.11 0.04 -0.04 6.97 6.37 1pvdA1 GLN 448 HE22 -1.97 -0.07 0.01 -0.04 7.69 5.61 1pvdA1 LEU 449 H 0.08 0.28 -0.31 -0.55 8.37 7.87 1pvdA1 LEU 449 HA 0.14 0.09 0.42 -0.75 4.35 4.24 1pvdA1 LEU 449 HB2 0.10 0.14 0.07 -0.04 1.64 1.90 1pvdA1 LEU 449 HB3 0.14 -0.08 0.01 -0.04 1.64 1.66 1pvdA1 LEU 449 HG 0.09 0.03 0.01 -0.04 1.64 1.73 1pvdA1 LEU 449 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 1pvdA1 LEU 449 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1pvdA1 THR 450 H 0.15 0.37 -0.36 -0.55 8.28 7.90 1pvdA1 THR 450 HA 0.14 0.13 0.82 -0.75 4.39 4.74 1pvdA1 THR 450 HB 0.15 -0.09 0.06 -0.04 4.32 4.40 1pvdA1 THR 450 HG23 0.27 -0.02 -0.35 -0.04 1.22 1.08 1pvdA1 VAL 451 H 0.25 0.44 0.06 -0.55 8.24 8.44 1pvdA1 VAL 451 HA 0.23 -0.01 0.36 -0.75 4.13 3.96 1pvdA1 VAL 451 HB 0.51 0.14 0.04 -0.04 2.12 2.77 1pvdA1 VAL 451 HG13 0.35 0.02 -0.09 -0.04 0.97 1.21 1pvdA1 VAL 451 HG23 0.47 -0.01 -0.05 -0.04 0.95 1.31 1pvdA1 GLN 452 H 0.11 0.12 -0.37 -0.55 8.47 7.78 1pvdA1 GLN 452 HA -0.34 0.12 0.23 -0.75 4.36 3.62 1pvdA1 GLN 452 HB2 -0.17 0.05 0.10 -0.04 2.15 2.08 1pvdA1 GLN 452 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 1pvdA1 GLN 452 HG2 -0.00 -0.08 -0.13 -0.04 2.40 2.15 1pvdA1 GLN 452 HG3 -0.01 0.09 -0.11 -0.04 2.39 2.32 1pvdA1 GLN 452 HE21 0.09 0.05 -0.02 -0.04 6.97 7.04 1pvdA1 GLN 452 HE22 0.04 0.05 -0.02 -0.04 7.69 7.72 1pvdA1 GLU 453 H 0.02 0.51 -0.31 -0.55 8.60 8.27 1pvdA1 GLU 453 HA -0.04 -0.00 0.32 -0.75 4.29 3.81 1pvdA1 GLU 453 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 1pvdA1 GLU 453 HB3 0.02 0.13 -0.09 -0.04 1.99 2.02 1pvdA1 GLU 453 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1pvdA1 GLU 453 HG3 0.02 0.09 0.07 -0.04 2.34 2.49 1pvdA1 ILE 454 H 0.00 0.49 -0.29 -0.55 8.25 7.91 1pvdA1 ILE 454 HA 0.03 0.06 0.28 -0.75 4.18 3.79 1pvdA1 ILE 454 HB 0.26 0.09 0.05 -0.04 1.89 2.25 1pvdA1 ILE 454 HG12 0.09 0.02 -0.04 -0.04 1.49 1.52 1pvdA1 ILE 454 HG13 0.13 -0.05 0.02 -0.04 1.21 1.26 1pvdA1 ILE 454 HG23 0.14 0.01 -0.11 -0.04 0.93 0.93 1pvdA1 ILE 454 HD13 0.21 -0.01 -0.04 -0.04 0.88 0.99 1pvdA1 SER 455 H -0.32 0.33 -0.26 -0.55 8.46 7.66 1pvdA1 SER 455 HA -0.10 0.10 0.43 -0.75 4.49 4.16 1pvdA1 SER 455 HB2 -0.84 -0.07 0.16 -0.04 3.95 3.16 1pvdA1 SER 455 HB3 -0.31 0.14 0.17 -0.04 3.93 3.89 1pvdA1 THR 456 H -0.04 0.15 -0.17 -0.55 8.28 7.67 1pvdA1 THR 456 HA 0.11 0.14 0.58 -0.75 4.39 4.46 1pvdA1 THR 456 HB 0.09 0.01 -0.00 -0.04 4.32 4.38 1pvdA1 THR 456 HG23 0.25 0.03 -0.18 -0.04 1.22 1.28 1pvdA1 MET 457 H 0.01 0.25 -0.26 -0.55 8.47 7.92 1pvdA1 MET 457 HA -0.07 0.05 0.40 -0.75 4.52 4.14 1pvdA1 MET 457 HB2 -0.00 0.16 0.14 -0.04 2.15 2.41 1pvdA1 MET 457 HB3 -0.03 0.08 -0.02 -0.04 2.03 2.01 1pvdA1 MET 457 HG2 -0.08 0.02 -0.04 -0.04 2.63 2.48 1pvdA1 MET 457 HG3 -0.03 -0.00 0.02 -0.04 2.56 2.50 1pvdA1 MET 457 HE3 -0.00 -0.05 -0.19 -0.04 2.10 1.82 1pvdA1 ILE 458 H 0.02 0.41 -0.14 -0.55 8.25 7.99 1pvdA1 ILE 458 HA 0.02 0.06 0.38 -0.75 4.18 3.88 1pvdA1 ILE 458 HB 0.02 0.19 0.15 -0.04 1.89 2.20 1pvdA1 ILE 458 HG12 0.00 -0.08 -0.03 -0.04 1.49 1.35 1pvdA1 ILE 458 HG13 0.03 0.03 0.02 -0.04 1.21 1.25 1pvdA1 ILE 458 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 1pvdA1 ILE 458 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.75 1pvdA1 ARG 459 H 0.03 0.36 -0.13 -0.55 8.46 8.16 1pvdA1 ARG 459 HA -0.10 0.01 0.42 -0.75 4.34 3.91 1pvdA1 ARG 459 HB2 -0.04 0.01 0.17 -0.04 1.90 2.01 1pvdA1 ARG 459 HB3 0.03 0.16 0.14 -0.04 1.80 2.09 1pvdA1 ARG 459 HG2 -0.58 0.03 -0.03 -0.04 1.67 1.04 1pvdA1 ARG 459 HG3 -0.21 -0.06 0.11 -0.04 1.67 1.47 1pvdA1 ARG 459 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.15 1pvdA1 ARG 459 HD3 -0.01 0.13 0.07 -0.04 3.22 3.36 1pvdA1 TRP 460 H 0.19 0.24 -0.54 -0.55 7.97 7.31 1pvdA1 TRP 460 HA 0.05 0.13 0.74 -0.75 4.62 4.79 1pvdA1 TRP 460 HB2 -0.08 0.08 0.07 -0.04 3.23 3.26 1pvdA1 TRP 460 HB3 0.05 -0.02 0.06 -0.04 3.23 3.28 1pvdA1 TRP 460 HD1 0.16 0.11 0.04 -0.04 7.22 7.48 1pvdA1 TRP 460 HE1 0.07 0.44 0.16 -0.04 10.20 10.83 1pvdA1 TRP 460 HE3 0.14 0.03 0.05 -0.04 7.59 7.77 1pvdA1 TRP 460 HZ2 0.06 0.17 0.06 -0.04 7.44 7.69 1pvdA1 TRP 460 HZ3 0.07 -0.01 -0.01 -0.04 7.13 7.15 1pvdA1 TRP 460 HH2 0.06 -0.05 0.01 -0.04 7.19 7.16 1pvdA1 GLY 461 H 0.07 0.29 -0.25 -0.55 8.43 8.00 1pvdA1 GLY 461 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1pvdA1 GLY 461 HA3 0.06 -0.02 0.34 -0.51 4.01 3.88 1pvdA1 LEU 462 H 0.03 0.47 -0.01 -0.55 8.37 8.31 1pvdA1 LEU 462 HA -0.03 0.15 0.45 -0.75 4.35 4.17 1pvdA1 LEU 462 HB2 -0.12 -0.11 0.06 -0.04 1.64 1.42 1pvdA1 LEU 462 HB3 -0.13 -0.05 -0.00 -0.04 1.64 1.42 1pvdA1 LEU 462 HG -0.10 0.01 -0.14 -0.04 1.64 1.37 1pvdA1 LEU 462 HD13 -0.91 -0.05 -0.04 -0.04 0.93 -0.11 1pvdA1 LEU 462 HD23 -0.15 0.03 -0.17 -0.04 0.89 0.56 1pvdA1 LYS 463 H -0.04 0.17 0.06 -0.55 8.42 8.05 1pvdA1 LYS 463 HA -0.07 0.10 0.79 -0.75 4.32 4.39 1pvdA1 LYS 463 HB2 -0.06 0.09 0.00 -0.04 1.87 1.86 1pvdA1 LYS 463 HB3 -0.10 -0.05 -0.47 -0.04 1.79 1.13 1pvdA1 LYS 463 HG2 -0.03 -0.10 -0.41 -0.04 1.46 0.88 1pvdA1 LYS 463 HG3 -0.02 -0.11 -0.37 -0.04 1.46 0.92 1pvdA1 LYS 463 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1pvdA1 LYS 463 HD3 -0.02 0.17 -0.21 -0.04 1.68 1.57 1pvdA1 LYS 463 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1pvdA1 LYS 463 HE3 -0.01 -0.09 -0.13 -0.04 2.99 2.72 1pvdA1 PRO 464 HA 0.03 0.23 0.62 -0.51 4.44 4.81 1pvdA1 PRO 464 HB2 0.02 -0.06 -0.27 -0.04 2.28 1.92 1pvdA1 PRO 464 HB3 0.01 0.01 -0.03 -0.04 2.02 1.98 1pvdA1 PRO 464 HG2 -0.03 -0.05 -0.07 -0.04 2.03 1.84 1pvdA1 PRO 464 HG3 -0.03 -0.02 -0.11 -0.04 2.03 1.82 1pvdA1 PRO 464 HD2 -0.05 0.29 -0.21 -0.04 3.68 3.66 1pvdA1 PRO 464 HD3 -0.06 0.06 -0.20 -0.04 3.65 3.42 1pvdA1 TYR 465 H 0.26 0.55 0.41 -0.55 8.29 8.96 1pvdA1 TYR 465 HA -0.11 0.15 0.72 -0.75 4.56 4.56 1pvdA1 TYR 465 HB2 0.21 -0.10 0.28 -0.04 3.06 3.40 1pvdA1 TYR 465 HB3 -0.05 -0.07 -0.05 -0.04 2.98 2.76 1pvdA1 TYR 465 HD2 -0.16 -0.03 -0.03 -0.04 7.15 6.89 1pvdA1 TYR 465 HE2 -0.60 0.08 -0.07 -0.04 6.85 6.23 1pvdA1 LEU 466 H -0.08 0.78 0.24 -0.55 8.37 8.76 1pvdA1 LEU 466 HA 0.05 0.07 0.76 -0.75 4.35 4.48 1pvdA1 LEU 466 HB2 -0.01 -0.00 0.30 -0.04 1.64 1.89 1pvdA1 LEU 466 HB3 0.03 -0.12 -0.01 -0.04 1.64 1.51 1pvdA1 LEU 466 HG -0.01 0.19 -0.20 -0.04 1.64 1.58 1pvdA1 LEU 466 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1pvdA1 LEU 466 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 1pvdA1 PHE 467 H 0.14 0.71 0.26 -0.55 8.34 8.90 1pvdA1 PHE 467 HA -0.00 0.26 0.98 -0.75 4.62 5.11 1pvdA1 PHE 467 HB2 -0.64 0.06 0.29 -0.04 3.15 2.82 1pvdA1 PHE 467 HB3 0.01 -0.08 -0.01 -0.04 3.06 2.94 1pvdA1 PHE 467 HD2 -0.15 0.07 -0.07 -0.04 7.28 7.10 1pvdA1 PHE 467 HE2 -0.21 0.03 -0.11 -0.04 7.38 7.05 1pvdA1 PHE 467 HZ -0.46 0.10 -0.13 -0.04 7.32 6.79 1pvdA1 VAL 468 H 0.09 0.56 0.32 -0.55 8.24 8.67 1pvdA1 VAL 468 HA 0.07 0.26 0.84 -0.75 4.13 4.55 1pvdA1 VAL 468 HB -0.13 -0.10 0.15 -0.04 2.12 1.99 1pvdA1 VAL 468 HG13 -0.33 -0.02 -0.20 -0.04 0.97 0.38 1pvdA1 VAL 468 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 1pvdA1 LEU 469 H 0.12 0.55 0.27 -0.55 8.37 8.76 1pvdA1 LEU 469 HA 0.12 0.19 0.56 -0.75 4.35 4.46 1pvdA1 LEU 469 HB2 0.14 -0.21 0.23 -0.04 1.64 1.75 1pvdA1 LEU 469 HB3 0.11 0.06 -0.03 -0.04 1.64 1.75 1pvdA1 LEU 469 HG 0.29 -0.07 -0.14 -0.04 1.64 1.67 1pvdA1 LEU 469 HD13 0.25 -0.00 -0.13 -0.04 0.93 1.01 1pvdA1 LEU 469 HD23 0.24 0.03 -0.20 -0.04 0.89 0.93 1pvdA1 ASN 470 H 0.06 0.70 0.45 -0.55 8.53 9.19 1pvdA1 ASN 470 HA 0.05 -0.12 0.86 -0.75 4.76 4.79 1pvdA1 ASN 470 HB2 0.06 -0.03 0.13 -0.04 2.88 2.99 1pvdA1 ASN 470 HB3 0.08 0.14 0.25 -0.04 2.79 3.21 1pvdA1 ASN 470 HD21 0.15 0.04 0.06 -0.04 7.03 7.23 1pvdA1 ASN 470 HD22 0.26 -0.01 0.06 -0.04 7.74 8.01 1pvdA1 ASN 471 H 0.03 0.12 0.22 -0.55 8.53 8.36 1pvdA1 ASN 471 HA -0.00 0.47 0.76 -0.75 4.76 5.23 1pvdA1 ASN 471 HB2 -0.03 0.18 0.02 -0.04 2.88 3.00 1pvdA1 ASN 471 HB3 0.02 -0.04 -0.19 -0.04 2.79 2.54 1pvdA1 ASN 471 HD21 0.07 -0.22 0.08 -0.04 7.03 6.92 1pvdA1 ASN 471 HD22 0.05 0.13 -0.01 -0.04 7.74 7.87 1pvdA1 ASP 472 H 0.01 -0.02 0.01 -0.55 8.40 7.85 1pvdA1 ASP 472 HA -0.03 -0.09 0.40 -0.75 4.63 4.15 1pvdA1 ASP 472 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.59 1pvdA1 ASP 472 HB3 -0.06 0.14 -0.20 -0.04 2.70 2.54 1pvdA1 GLY 473 H -0.05 -0.07 0.11 -0.55 8.43 7.88 1pvdA1 GLY 473 HA2 -0.24 -0.06 0.28 -0.51 4.01 3.48 1pvdA1 GLY 473 HA3 -0.18 0.42 1.02 -0.51 4.01 4.77 1pvdA1 TYR 474 H -0.19 0.74 0.23 -0.55 8.29 8.52 1pvdA1 TYR 474 HA 0.00 -0.09 0.70 -0.75 4.56 4.41 1pvdA1 TYR 474 HB2 0.02 0.16 0.34 -0.04 3.06 3.54 1pvdA1 TYR 474 HB3 0.03 -0.14 0.21 -0.04 2.98 3.04 1pvdA1 TYR 474 HD2 0.04 -0.04 -0.03 -0.04 7.15 7.08 1pvdA1 TYR 474 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 1pvdA1 THR 475 H 0.07 0.27 0.15 -0.55 8.28 8.21 1pvdA1 THR 475 HA -0.02 0.17 0.33 -0.75 4.39 4.11 1pvdA1 THR 475 HB -0.12 0.28 0.21 -0.04 4.32 4.65 1pvdA1 THR 475 HG23 -0.07 -0.01 0.08 -0.04 1.22 1.18 1pvdA1 ILE 476 H 0.08 -0.03 -0.13 -0.55 8.25 7.62 1pvdA1 ILE 476 HA 0.02 0.16 0.45 -0.75 4.18 4.06 1pvdA1 ILE 476 HB 0.09 -0.25 0.04 -0.04 1.89 1.73 1pvdA1 ILE 476 HG12 0.01 0.11 -0.04 -0.04 1.49 1.53 1pvdA1 ILE 476 HG13 -0.03 0.02 -0.06 -0.04 1.21 1.10 1pvdA1 ILE 476 HG23 0.05 0.01 0.01 -0.04 0.93 0.96 1pvdA1 ILE 476 HD13 0.27 0.01 -0.09 -0.04 0.88 1.03 1pvdA1 GLU 477 H 0.09 0.05 -0.15 -0.55 8.60 8.04 1pvdA1 GLU 477 HA 0.08 0.09 0.46 -0.75 4.29 4.17 1pvdA1 GLU 477 HB2 0.16 -0.05 0.14 -0.04 2.09 2.30 1pvdA1 GLU 477 HB3 0.20 0.16 -0.05 -0.04 1.99 2.25 1pvdA1 GLU 477 HG2 0.09 0.06 0.04 -0.04 2.34 2.49 1pvdA1 GLU 477 HG3 0.04 -0.07 0.00 -0.04 2.34 2.27 1pvdA1 LYS 478 H 0.10 0.40 -0.09 -0.55 8.42 8.27 1pvdA1 LYS 478 HA 0.11 0.15 0.04 -0.75 4.32 3.88 1pvdA1 LYS 478 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 1pvdA1 LYS 478 HB3 0.24 -0.07 0.04 -0.04 1.79 1.96 1pvdA1 LYS 478 HG2 0.03 0.08 0.02 -0.04 1.46 1.54 1pvdA1 LYS 478 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1pvdA1 LYS 478 HD2 -0.12 -0.14 -0.29 -0.04 1.69 1.11 1pvdA1 LYS 478 HD3 -0.29 0.02 -0.02 -0.04 1.68 1.35 1pvdA1 LYS 478 HE2 -0.09 0.04 -0.02 -0.04 2.99 2.88 1pvdA1 LYS 478 HE3 -0.10 0.04 -0.10 -0.04 2.99 2.78 1pvdA1 LEU 479 H 0.08 0.30 -0.49 -0.55 8.37 7.72 1pvdA1 LEU 479 HA 0.11 0.04 0.33 -0.75 4.35 4.07 1pvdA1 LEU 479 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1pvdA1 LEU 479 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1pvdA1 LEU 479 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 1pvdA1 LEU 479 HD13 0.19 0.03 -0.04 -0.04 0.93 1.07 1pvdA1 LEU 479 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 1pvdA1 ILE 480 H 0.08 0.16 -0.47 -0.55 8.25 7.47 1pvdA1 ILE 480 HA 0.04 0.21 0.94 -0.75 4.18 4.62 1pvdA1 ILE 480 HB 0.05 -0.05 0.03 -0.04 1.89 1.89 1pvdA1 ILE 480 HG12 0.06 -0.04 0.08 -0.04 1.49 1.55 1pvdA1 ILE 480 HG13 0.12 0.22 0.23 -0.04 1.21 1.73 1pvdA1 ILE 480 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1pvdA1 ILE 480 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 1pvdA1 HIS 481 H 0.16 0.81 0.09 -0.55 8.41 8.93 1pvdA1 HIS 481 HA 0.06 0.06 0.56 -0.75 4.63 4.54 1pvdA1 HIS 481 HB2 0.06 0.06 -0.26 -0.04 3.26 3.08 1pvdA1 HIS 481 HB3 0.11 -0.04 0.04 -0.04 3.20 3.27 1pvdA1 HIS 481 HD2 0.04 0.05 0.02 -0.04 6.97 7.04 1pvdA1 HIS 481 HE1 0.13 -0.05 -0.03 -0.04 7.75 7.76 1pvdA1 GLY 482 H -0.15 0.14 0.10 -0.55 8.43 7.98 1pvdA1 GLY 482 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.81 1pvdA1 GLY 482 HA3 0.06 -0.00 0.48 -0.51 4.01 4.03 1pvdA1 PRO 483 HA 0.21 0.09 0.38 -0.51 4.44 4.62 1pvdA1 PRO 483 HB2 0.09 -0.01 -0.11 -0.04 2.28 2.21 1pvdA1 PRO 483 HB3 0.14 0.11 0.04 -0.04 2.02 2.27 1pvdA1 PRO 483 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 1pvdA1 PRO 483 HG3 -0.04 0.12 0.04 -0.04 2.03 2.10 1pvdA1 PRO 483 HD2 -0.04 -0.02 0.21 -0.04 3.68 3.79 1pvdA1 PRO 483 HD3 0.00 0.27 0.07 -0.04 3.65 3.94 1pvdA1 LYS 484 H -0.00 0.03 -0.37 -0.55 8.42 7.53 1pvdA1 LYS 484 HA 0.01 0.28 0.73 -0.75 4.32 4.58 1pvdA1 LYS 484 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 1pvdA1 LYS 484 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1pvdA1 LYS 484 HG2 0.12 0.03 -0.04 -0.04 1.46 1.53 1pvdA1 LYS 484 HG3 0.17 -0.00 -0.62 -0.04 1.46 0.96 1pvdA1 LYS 484 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1pvdA1 LYS 484 HD3 0.03 0.02 -0.09 -0.04 1.68 1.59 1pvdA1 LYS 484 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1pvdA1 LYS 484 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1pvdA1 ALA 485 H -0.15 0.54 -0.18 -0.55 8.40 8.07 1pvdA1 ALA 485 HA -0.19 0.06 0.53 -0.75 4.34 3.98 1pvdA1 ALA 485 HB3 -0.72 0.02 0.11 -0.04 1.41 0.78 1pvdA1 GLN 486 H -0.13 0.17 0.18 -0.55 8.47 8.14 1pvdA1 GLN 486 HA -0.08 0.10 0.41 -0.75 4.36 4.03 1pvdA1 GLN 486 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 1pvdA1 GLN 486 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 1pvdA1 GLN 486 HG2 -0.01 0.00 0.03 -0.04 2.40 2.39 1pvdA1 GLN 486 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 1pvdA1 GLN 486 HE21 0.05 0.00 -0.08 -0.04 6.97 6.90 1pvdA1 GLN 486 HE22 0.02 -0.00 -0.08 -0.04 7.69 7.59 1pvdA1 TYR 487 H -0.13 0.06 -0.18 -0.55 8.29 7.49 1pvdA1 TYR 487 HA 0.02 0.09 0.44 -0.75 4.56 4.35 1pvdA1 TYR 487 HB2 0.07 0.03 0.13 -0.04 3.06 3.24 1pvdA1 TYR 487 HB3 0.04 -0.03 0.09 -0.04 2.98 3.04 1pvdA1 TYR 487 HD2 0.08 -0.00 -0.13 -0.04 7.15 7.05 1pvdA1 TYR 487 HE2 0.09 0.05 -0.04 -0.04 6.85 6.92 1pvdA1 ASN 488 H -0.20 0.46 -0.59 -0.55 8.53 7.65 1pvdA1 ASN 488 HA 0.10 0.07 0.82 -0.75 4.76 4.99 1pvdA1 ASN 488 HB2 -0.12 0.21 0.07 -0.04 2.88 3.00 1pvdA1 ASN 488 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 1pvdA1 ASN 488 HD21 0.20 0.22 -0.08 -0.04 7.03 7.33 1pvdA1 ASN 488 HD22 0.01 0.47 0.06 -0.04 7.74 8.24 1pvdA1 GLU 489 H -0.15 0.49 -0.05 -0.55 8.60 8.34 1pvdA1 GLU 489 HA -0.22 0.15 0.88 -0.75 4.29 4.35 1pvdA1 GLU 489 HB2 -0.09 0.04 0.02 -0.04 2.09 2.02 1pvdA1 GLU 489 HB3 -0.10 -0.02 0.08 -0.04 1.99 1.91 1pvdA1 GLU 489 HG2 -0.12 0.03 -0.08 -0.04 2.34 2.14 1pvdA1 GLU 489 HG3 -0.07 -0.04 -0.05 -0.04 2.34 2.13 1pvdA1 ILE 490 H -0.17 0.21 0.12 -0.55 8.25 7.85 1pvdA1 ILE 490 HA -0.14 0.20 0.74 -0.75 4.18 4.23 1pvdA1 ILE 490 HB -0.22 0.05 0.03 -0.04 1.89 1.70 1pvdA1 ILE 490 HG12 -0.20 -0.08 -0.08 -0.04 1.49 1.09 1pvdA1 ILE 490 HG13 -0.17 0.10 -0.42 -0.04 1.21 0.68 1pvdA1 ILE 490 HG23 -0.48 -0.00 -0.32 -0.04 0.93 0.08 1pvdA1 ILE 490 HD13 -0.16 -0.03 -0.15 -0.04 0.88 0.49 1pvdA1 GLN 491 H -0.05 0.12 0.11 -0.55 8.47 8.10 1pvdA1 GLN 491 HA 0.03 0.06 0.43 -0.75 4.36 4.13 1pvdA1 GLN 491 HB2 0.12 0.02 0.10 -0.04 2.15 2.34 1pvdA1 GLN 491 HB3 0.18 -0.04 0.08 -0.04 2.02 2.20 1pvdA1 GLN 491 HG2 0.28 -0.01 -0.05 -0.04 2.40 2.58 1pvdA1 GLN 491 HG3 0.38 0.09 -0.32 -0.04 2.39 2.50 1pvdA1 GLN 491 HE21 0.06 -0.02 0.01 -0.04 6.97 6.99 1pvdA1 GLN 491 HE22 0.12 0.04 -0.02 -0.04 7.69 7.79 1pvdA1 GLY 492 H 0.04 0.12 0.18 -0.55 8.43 8.22 1pvdA1 GLY 492 HA2 -0.04 0.02 0.51 -0.51 4.01 3.99 1pvdA1 GLY 492 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 1pvdA1 TRP 493 H -0.09 0.09 0.20 -0.55 7.97 7.62 1pvdA1 TRP 493 HA -0.12 0.28 0.89 -0.75 4.62 4.92 1pvdA1 TRP 493 HB2 -0.37 -0.06 -0.05 -0.04 3.23 2.72 1pvdA1 TRP 493 HB3 -0.17 -0.00 -0.09 -0.04 3.23 2.93 1pvdA1 TRP 493 HD1 -0.04 0.08 -0.62 -0.04 7.22 6.59 1pvdA1 TRP 493 HE1 0.01 -0.02 -0.09 -0.04 10.20 10.07 1pvdA1 TRP 493 HE3 0.09 -0.03 -0.10 -0.04 7.59 7.51 1pvdA1 TRP 493 HZ2 0.06 0.02 -0.01 -0.04 7.44 7.47 1pvdA1 TRP 493 HZ3 0.13 -0.02 -0.10 -0.04 7.13 7.10 1pvdA1 TRP 493 HH2 0.10 0.10 0.06 -0.04 7.19 7.41 1pvdA1 ASP 494 H -0.01 0.25 0.03 -0.55 8.40 8.12 1pvdA1 ASP 494 HA -0.03 0.15 0.65 -0.75 4.63 4.65 1pvdA1 ASP 494 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 1pvdA1 ASP 494 HB3 -0.06 0.04 0.17 -0.04 2.70 2.82 1pvdA1 HIS 495 H -0.15 0.35 -0.04 -0.55 8.41 8.03 1pvdA1 HIS 495 HA 0.14 0.06 0.28 -0.75 4.63 4.36 1pvdA1 HIS 495 HB2 0.08 -0.01 0.11 -0.04 3.26 3.40 1pvdA1 HIS 495 HB3 0.09 0.05 -0.05 -0.04 3.20 3.25 1pvdA1 HIS 495 HD2 0.25 0.02 -0.06 -0.04 6.97 7.14 1pvdA1 HIS 495 HE1 0.02 -0.07 0.06 -0.04 7.75 7.71 1pvdA1 LEU 496 H 0.11 0.09 -0.12 -0.55 8.37 7.90 1pvdA1 LEU 496 HA 0.05 0.11 0.55 -0.75 4.35 4.30 1pvdA1 LEU 496 HB2 0.04 0.01 0.02 -0.04 1.64 1.66 1pvdA1 LEU 496 HB3 0.04 0.07 0.06 -0.04 1.64 1.77 1pvdA1 LEU 496 HG 0.10 -0.12 0.03 -0.04 1.64 1.61 1pvdA1 LEU 496 HD13 0.05 0.02 -0.12 -0.04 0.93 0.84 1pvdA1 LEU 496 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 1pvdA1 SER 497 H -0.01 0.38 -0.47 -0.55 8.46 7.81 1pvdA1 SER 497 HA -0.07 0.18 0.66 -0.75 4.49 4.51 1pvdA1 SER 497 HB2 -0.09 0.09 0.04 -0.04 3.95 3.95 1pvdA1 SER 497 HB3 -0.11 -0.00 0.08 -0.04 3.93 3.86 1pvdA1 LEU 498 H -0.07 0.44 -0.23 -0.55 8.37 7.97 1pvdA1 LEU 498 HA -0.46 0.05 0.47 -0.75 4.35 3.65 1pvdA1 LEU 498 HB2 -0.01 0.20 0.15 -0.04 1.64 1.94 1pvdA1 LEU 498 HB3 -0.09 0.02 -0.12 -0.04 1.64 1.41 1pvdA1 LEU 498 HG 0.10 -0.03 -0.04 -0.04 1.64 1.63 1pvdA1 LEU 498 HD13 -0.38 -0.01 -0.07 -0.04 0.93 0.44 1pvdA1 LEU 498 HD23 0.28 0.00 0.00 -0.04 0.89 1.14 1pvdA1 LEU 499 H -0.15 0.16 -0.18 -0.55 8.37 7.65 1pvdA1 LEU 499 HA -0.15 0.06 0.38 -0.75 4.35 3.89 1pvdA1 LEU 499 HB2 -0.34 0.07 0.01 -0.04 1.64 1.35 1pvdA1 LEU 499 HB3 -0.43 0.05 -0.08 -0.04 1.64 1.14 1pvdA1 LEU 499 HG -0.04 -0.12 -0.07 -0.04 1.64 1.38 1pvdA1 LEU 499 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 1pvdA1 LEU 499 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 1pvdA1 PRO 500 HA -0.24 0.18 0.35 -0.51 4.44 4.23 1pvdA1 PRO 500 HB2 -0.09 0.02 -0.06 -0.04 2.28 2.11 1pvdA1 PRO 500 HB3 -0.06 0.08 0.03 -0.04 2.02 2.03 1pvdA1 PRO 500 HG2 -0.10 0.01 0.04 -0.04 2.03 1.94 1pvdA1 PRO 500 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1pvdA1 PRO 500 HD2 -0.21 -0.07 -0.25 -0.04 3.68 3.11 1pvdA1 PRO 500 HD3 -0.47 0.14 0.03 -0.04 3.65 3.31 1pvdA1 THR 501 H -0.26 0.49 -0.31 -0.55 8.28 7.65 1pvdA1 THR 501 HA -0.14 0.01 0.45 -0.75 4.39 3.96 1pvdA1 THR 501 HB -0.65 0.10 0.10 -0.04 4.32 3.82 1pvdA1 THR 501 HG23 -0.25 -0.04 -0.03 -0.04 1.22 0.87 1pvdA1 PHE 502 H -0.16 0.46 -0.29 -0.55 8.34 7.80 1pvdA1 PHE 502 HA -0.05 0.10 0.70 -0.75 4.62 4.62 1pvdA1 PHE 502 HB2 -0.07 0.09 0.07 -0.04 3.15 3.20 1pvdA1 PHE 502 HB3 -0.04 -0.05 0.16 -0.04 3.06 3.10 1pvdA1 PHE 502 HD2 -0.03 0.05 -0.17 -0.04 7.28 7.09 1pvdA1 PHE 502 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1pvdA1 PHE 502 HZ -0.02 -0.11 -0.17 -0.04 7.32 6.98 1pvdA1 GLY 503 H -0.01 0.36 -0.38 -0.55 8.43 7.85 1pvdA1 GLY 503 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1pvdA1 GLY 503 HA3 0.01 0.03 0.50 -0.51 4.01 4.04 1pvdA1 ALA 504 H -0.11 0.30 -0.13 -0.55 8.40 7.92 1pvdA1 ALA 504 HA -0.02 0.10 0.34 -0.75 4.34 4.00 1pvdA1 ALA 504 HB3 -0.30 -0.02 -0.24 -0.04 1.41 0.80 1pvdA1 LYS 505 H 0.08 0.06 0.12 -0.55 8.42 8.13 1pvdA1 LYS 505 HA 0.15 0.11 0.69 -0.75 4.32 4.51 1pvdA1 LYS 505 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 1pvdA1 LYS 505 HB3 0.04 0.08 -0.04 -0.04 1.79 1.83 1pvdA1 LYS 505 HG2 0.04 -0.04 0.14 -0.04 1.46 1.56 1pvdA1 LYS 505 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1pvdA1 LYS 505 HD2 0.00 0.08 0.07 -0.04 1.69 1.81 1pvdA1 LYS 505 HD3 0.02 0.08 0.14 -0.04 1.68 1.87 1pvdA1 LYS 505 HE2 0.04 -0.12 0.16 -0.04 2.99 3.02 1pvdA1 LYS 505 HE3 0.05 -0.09 0.20 -0.04 2.99 3.10 1pvdA1 ASP 506 H 0.11 0.11 0.13 -0.55 8.40 8.21 1pvdA1 ASP 506 HA -0.00 0.12 0.78 -0.75 4.63 4.77 1pvdA1 ASP 506 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 1pvdA1 ASP 506 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 1pvdA1 TYR 507 H -0.23 0.36 0.16 -0.55 8.29 8.03 1pvdA1 TYR 507 HA -0.05 0.32 0.58 -0.75 4.56 4.67 1pvdA1 TYR 507 HB2 -0.04 -0.00 0.02 -0.04 3.06 3.00 1pvdA1 TYR 507 HB3 -0.03 0.02 -0.30 -0.04 2.98 2.63 1pvdA1 TYR 507 HD2 -0.04 -0.07 -0.65 -0.04 7.15 6.35 1pvdA1 TYR 507 HE2 -0.04 0.05 -0.18 -0.04 6.85 6.64 1pvdA1 GLU 508 H 0.10 0.47 0.35 -0.55 8.60 8.98 1pvdA1 GLU 508 HA -0.23 0.16 0.84 -0.75 4.29 4.31 1pvdA1 GLU 508 HB2 0.07 0.00 -0.02 -0.04 2.09 2.10 1pvdA1 GLU 508 HB3 -0.27 0.03 0.03 -0.04 1.99 1.75 1pvdA1 GLU 508 HG2 -0.08 -0.01 0.05 -0.04 2.34 2.26 1pvdA1 GLU 508 HG3 -0.03 0.03 -0.27 -0.04 2.34 2.03 1pvdA1 THR 509 H -0.28 0.28 0.27 -0.55 8.28 8.01 1pvdA1 THR 509 HA 0.00 0.27 1.03 -0.75 4.39 4.94 1pvdA1 THR 509 HB 0.02 -0.10 0.17 -0.04 4.32 4.38 1pvdA1 THR 509 HG23 0.12 0.07 0.03 -0.04 1.22 1.39 1pvdA1 HIS 510 H 0.05 0.41 0.39 -0.55 8.41 8.72 1pvdA1 HIS 510 HA -0.02 0.09 0.68 -0.75 4.63 4.63 1pvdA1 HIS 510 HB2 -0.09 -0.04 -0.01 -0.04 3.26 3.08 1pvdA1 HIS 510 HB3 -0.10 0.03 0.07 -0.04 3.20 3.16 1pvdA1 HIS 510 HD2 0.06 -0.01 -0.35 -0.04 6.97 6.63 1pvdA1 HIS 510 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 1pvdA1 ARG 511 H 0.08 0.28 0.25 -0.55 8.46 8.52 1pvdA1 ARG 511 HA 0.07 0.18 1.01 -0.75 4.34 4.84 1pvdA1 ARG 511 HB2 0.05 -0.04 0.05 -0.04 1.90 1.92 1pvdA1 ARG 511 HB3 0.04 0.01 0.03 -0.04 1.80 1.84 1pvdA1 ARG 511 HG2 0.06 0.01 -0.12 -0.04 1.67 1.58 1pvdA1 ARG 511 HG3 0.07 0.02 0.10 -0.04 1.67 1.82 1pvdA1 ARG 511 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1pvdA1 ARG 511 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 1pvdA1 VAL 512 H 0.09 0.64 0.36 -0.55 8.24 8.77 1pvdA1 VAL 512 HA 0.06 -0.04 0.76 -0.75 4.13 4.16 1pvdA1 VAL 512 HB 0.13 0.05 -0.15 -0.04 2.12 2.11 1pvdA1 VAL 512 HG13 0.35 -0.01 -0.12 -0.04 0.97 1.14 1pvdA1 VAL 512 HG23 -0.02 0.04 -0.22 -0.04 0.95 0.70 1pvdA1 ALA 513 H 0.04 0.03 0.26 -0.55 8.40 8.18 1pvdA1 ALA 513 HA 0.03 0.27 1.10 -0.75 4.34 4.98 1pvdA1 ALA 513 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1pvdA1 THR 514 H 0.01 0.00 0.28 -0.55 8.28 8.02 1pvdA1 THR 514 HA -0.14 0.22 0.88 -0.75 4.39 4.59 1pvdA1 THR 514 HB -0.11 0.26 -0.14 -0.04 4.32 4.29 1pvdA1 THR 514 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.95 1pvdA1 THR 515 H -0.32 0.72 0.10 -0.55 8.28 8.24 1pvdA1 THR 515 HA -0.68 0.02 0.40 -0.75 4.39 3.38 1pvdA1 THR 515 HB -0.43 0.32 0.09 -0.04 4.32 4.26 1pvdA1 THR 515 HG23 -0.20 -0.02 -0.06 -0.04 1.22 0.89 1pvdA1 GLY 516 H -0.08 0.45 0.04 -0.55 8.43 8.29 1pvdA1 GLY 516 HA2 0.06 0.08 0.42 -0.51 4.01 4.07 1pvdA1 GLY 516 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1pvdA1 GLU 517 H 0.01 0.08 -0.46 -0.55 8.60 7.69 1pvdA1 GLU 517 HA 0.00 0.11 0.43 -0.75 4.29 4.08 1pvdA1 GLU 517 HB2 0.05 -0.16 0.28 -0.04 2.09 2.22 1pvdA1 GLU 517 HB3 0.02 0.08 0.13 -0.04 1.99 2.17 1pvdA1 GLU 517 HG2 -0.00 0.10 0.09 -0.04 2.34 2.49 1pvdA1 GLU 517 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1pvdA1 TRP 518 H 0.25 0.55 -0.01 -0.55 7.97 8.21 1pvdA1 TRP 518 HA -0.00 0.00 0.30 -0.75 4.62 4.17 1pvdA1 TRP 518 HB2 0.12 -0.07 0.02 -0.04 3.23 3.26 1pvdA1 TRP 518 HB3 0.28 0.15 0.15 -0.04 3.23 3.78 1pvdA1 TRP 518 HD1 0.22 0.04 -0.24 -0.04 7.22 7.19 1pvdA1 TRP 518 HE1 -0.05 0.11 -0.25 -0.04 10.20 9.96 1pvdA1 TRP 518 HE3 0.08 -0.07 -0.11 -0.04 7.59 7.45 1pvdA1 TRP 518 HZ2 -0.12 0.06 -0.10 -0.04 7.44 7.24 1pvdA1 TRP 518 HZ3 0.11 -0.05 -0.15 -0.04 7.13 7.00 1pvdA1 TRP 518 HH2 -0.20 0.01 -0.12 -0.04 7.19 6.83 1pvdA1 ASP 519 H 0.37 0.50 -0.10 -0.55 8.40 8.61 1pvdA1 ASP 519 HA 0.16 0.05 0.30 -0.75 4.63 4.39 1pvdA1 ASP 519 HB2 0.21 0.01 0.10 -0.04 2.71 2.99 1pvdA1 ASP 519 HB3 0.15 0.01 -0.05 -0.04 2.70 2.77 1pvdA1 LYS 520 H 0.03 0.47 -0.20 -0.55 8.42 8.16 1pvdA1 LYS 520 HA -0.02 -0.00 0.44 -0.75 4.32 3.98 1pvdA1 LYS 520 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 1pvdA1 LYS 520 HB3 -0.04 0.08 0.21 -0.04 1.79 2.01 1pvdA1 LYS 520 HG2 -0.04 -0.07 -0.02 -0.04 1.46 1.29 1pvdA1 LYS 520 HG3 -0.07 0.03 -0.26 -0.04 1.46 1.12 1pvdA1 LYS 520 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1pvdA1 LYS 520 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1pvdA1 LYS 520 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1pvdA1 LYS 520 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1pvdA1 LEU 521 H -0.22 0.52 -0.13 -0.55 8.37 8.00 1pvdA1 LEU 521 HA -0.43 0.01 0.55 -0.75 4.35 3.73 1pvdA1 LEU 521 HB2 -0.45 -0.02 0.10 -0.04 1.64 1.24 1pvdA1 LEU 521 HB3 -0.67 0.02 0.14 -0.04 1.64 1.09 1pvdA1 LEU 521 HG -2.24 0.07 -0.23 -0.04 1.64 -0.79 1pvdA1 LEU 521 HD13 -1.13 -0.01 -0.01 -0.04 0.93 -0.26 1pvdA1 LEU 521 HD23 -0.64 -0.03 -0.13 -0.04 0.89 0.06 1pvdA1 THR 522 H -0.56 0.56 0.07 -0.55 8.28 7.80 1pvdA1 THR 522 HA -0.09 0.07 0.34 -0.75 4.39 3.95 1pvdA1 THR 522 HB -0.22 0.04 0.01 -0.04 4.32 4.11 1pvdA1 THR 522 HG23 -1.39 -0.01 -0.02 -0.04 1.22 -0.25 1pvdA1 GLN 523 H -0.06 0.48 -0.34 -0.55 8.47 8.00 1pvdA1 GLN 523 HA 0.09 0.19 0.64 -0.75 4.36 4.52 1pvdA1 GLN 523 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 1pvdA1 GLN 523 HB3 0.05 -0.08 0.11 -0.04 2.02 2.06 1pvdA1 GLN 523 HG2 0.08 0.02 -0.05 -0.04 2.40 2.41 1pvdA1 GLN 523 HG3 0.07 -0.02 -0.06 -0.04 2.39 2.34 1pvdA1 GLN 523 HE21 0.11 -0.08 -0.05 -0.04 6.97 6.91 1pvdA1 GLN 523 HE22 0.13 -0.00 -0.04 -0.04 7.69 7.74 1pvdA1 ASP 524 H 0.00 0.40 -0.34 -0.55 8.40 7.91 1pvdA1 ASP 524 HA 0.05 -0.02 0.48 -0.75 4.63 4.38 1pvdA1 ASP 524 HB2 -0.01 0.12 0.19 -0.04 2.71 2.96 1pvdA1 ASP 524 HB3 0.03 0.25 0.23 -0.04 2.70 3.17 1pvdA1 LYS 525 H 0.06 0.10 0.23 -0.55 8.42 8.26 1pvdA1 LYS 525 HA 0.08 0.21 0.33 -0.75 4.32 4.19 1pvdA1 LYS 525 HB2 0.04 0.04 0.00 -0.04 1.87 1.91 1pvdA1 LYS 525 HB3 0.04 0.07 0.12 -0.04 1.79 1.98 1pvdA1 LYS 525 HG2 0.04 0.00 0.10 -0.04 1.46 1.55 1pvdA1 LYS 525 HG3 0.04 -0.12 0.06 -0.04 1.46 1.40 1pvdA1 LYS 525 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 1pvdA1 LYS 525 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 1pvdA1 LYS 525 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1pvdA1 LYS 525 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1pvdA1 SER 526 H 0.08 0.03 -0.03 -0.55 8.46 7.99 1pvdA1 SER 526 HA 0.06 0.15 0.45 -0.75 4.49 4.39 1pvdA1 SER 526 HB2 0.08 -0.04 0.03 -0.04 3.95 3.98 1pvdA1 SER 526 HB3 0.06 0.07 -0.00 -0.04 3.93 4.01 1pvdA1 PHE 527 H 0.21 -0.03 -0.40 -0.55 8.34 7.57 1pvdA1 PHE 527 HA 0.07 0.02 0.34 -0.75 4.62 4.29 1pvdA1 PHE 527 HB2 -0.05 -0.14 0.07 -0.04 3.15 2.99 1pvdA1 PHE 527 HB3 0.02 0.33 0.04 -0.04 3.06 3.41 1pvdA1 PHE 527 HD2 -0.04 0.05 -0.13 -0.04 7.28 7.12 1pvdA1 PHE 527 HE2 -0.37 -0.05 -0.16 -0.04 7.38 6.75 1pvdA1 PHE 527 HZ -0.29 -0.11 -0.18 -0.04 7.32 6.71 1pvdA1 ASN 528 H 0.19 0.28 -0.30 -0.55 8.53 8.14 1pvdA1 ASN 528 HA 0.05 0.02 0.36 -0.75 4.76 4.44 1pvdA1 ASN 528 HB2 0.10 0.02 0.09 -0.04 2.88 3.05 1pvdA1 ASN 528 HB3 0.03 -0.07 0.02 -0.04 2.79 2.72 1pvdA1 ASN 528 HD21 0.38 0.50 0.02 -0.04 7.03 7.89 1pvdA1 ASN 528 HD22 0.25 0.51 -0.13 -0.04 7.74 8.33 1pvdA1 ASP 529 H 0.05 0.26 -0.80 -0.55 8.40 7.36 1pvdA1 ASP 529 HA 0.02 0.06 0.69 -0.75 4.63 4.64 1pvdA1 ASP 529 HB2 0.03 0.05 0.01 -0.04 2.71 2.76 1pvdA1 ASP 529 HB3 0.03 0.15 0.16 -0.04 2.70 2.99 1pvdA1 ASN 530 H 0.03 0.21 0.03 -0.55 8.53 8.25 1pvdA1 ASN 530 HA -0.09 0.16 0.70 -0.75 4.76 4.77 1pvdA1 ASN 530 HB2 -0.03 0.12 0.15 -0.04 2.88 3.08 1pvdA1 ASN 530 HB3 0.15 -0.04 0.05 -0.04 2.79 2.90 1pvdA1 ASN 530 HD21 0.01 0.20 -0.06 -0.04 7.03 7.14 1pvdA1 ASN 530 HD22 0.02 -0.10 0.02 -0.04 7.74 7.64 1pvdA1 SER 531 H -0.05 0.45 -0.13 -0.55 8.46 8.19 1pvdA1 SER 531 HA -0.02 0.16 0.72 -0.75 4.49 4.59 1pvdA1 SER 531 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.86 1pvdA1 SER 531 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.80 1pvdA1 LYS 532 H -0.10 0.30 0.05 -0.55 8.42 8.11 1pvdA1 LYS 532 HA -0.03 0.16 0.45 -0.75 4.32 4.14 1pvdA1 LYS 532 HB2 -0.01 0.09 -0.16 -0.04 1.87 1.75 1pvdA1 LYS 532 HB3 -0.02 0.05 -0.22 -0.04 1.79 1.55 1pvdA1 LYS 532 HG2 -0.05 -0.06 -0.19 -0.04 1.46 1.11 1pvdA1 LYS 532 HG3 -0.05 0.10 -0.40 -0.04 1.46 1.07 1pvdA1 LYS 532 HD2 -0.04 -0.04 -0.29 -0.04 1.69 1.27 1pvdA1 LYS 532 HD3 -0.06 -0.03 -0.28 -0.04 1.68 1.27 1pvdA1 LYS 532 HE2 -0.03 0.06 -0.28 -0.04 2.99 2.70 1pvdA1 LYS 532 HE3 -0.02 -0.03 -0.14 -0.04 2.99 2.77 1pvdA1 ILE 533 H -0.01 0.19 0.16 -0.55 8.25 8.04 1pvdA1 ILE 533 HA -0.11 0.10 0.36 -0.75 4.18 3.77 1pvdA1 ILE 533 HB -0.02 -0.06 -0.22 -0.04 1.89 1.56 1pvdA1 ILE 533 HG12 0.02 0.14 0.16 -0.04 1.49 1.77 1pvdA1 ILE 533 HG13 0.07 -0.06 0.25 -0.04 1.21 1.43 1pvdA1 ILE 533 HG23 -0.02 0.03 0.00 -0.04 0.93 0.89 1pvdA1 ILE 533 HD13 0.02 -0.05 -0.06 -0.04 0.88 0.75 1pvdA1 ARG 534 H -0.16 0.59 0.36 -0.55 8.46 8.70 1pvdA1 ARG 534 HA 0.00 0.21 1.04 -0.75 4.34 4.84 1pvdA1 ARG 534 HB2 -0.32 0.01 0.00 -0.04 1.90 1.55 1pvdA1 ARG 534 HB3 0.04 -0.08 -0.11 -0.04 1.80 1.61 1pvdA1 ARG 534 HG2 0.00 -0.07 -0.17 -0.04 1.67 1.39 1pvdA1 ARG 534 HG3 -0.23 0.24 -0.46 -0.04 1.67 1.18 1pvdA1 ARG 534 HD2 -0.49 0.09 -0.08 -0.04 3.22 2.71 1pvdA1 ARG 534 HD3 0.26 -0.13 -0.13 -0.04 3.22 3.19 1pvdA1 MET 535 H 0.04 0.56 0.36 -0.55 8.47 8.88 1pvdA1 MET 535 HA -0.05 0.30 1.06 -0.75 4.52 5.08 1pvdA1 MET 535 HB2 0.02 0.02 0.00 -0.04 2.15 2.14 1pvdA1 MET 535 HB3 0.03 -0.06 0.16 -0.04 2.03 2.13 1pvdA1 MET 535 HG2 0.03 -0.11 -0.27 -0.04 2.63 2.24 1pvdA1 MET 535 HG3 0.01 0.18 0.07 -0.04 2.56 2.78 1pvdA1 MET 535 HE3 0.09 -0.00 -0.06 -0.04 2.10 2.08 1pvdA1 ILE 536 H -0.15 0.72 0.29 -0.55 8.25 8.56 1pvdA1 ILE 536 HA 0.01 0.28 1.04 -0.75 4.18 4.76 1pvdA1 ILE 536 HB -0.51 -0.08 0.04 -0.04 1.89 1.30 1pvdA1 ILE 536 HG12 -0.41 0.05 -0.18 -0.04 1.49 0.91 1pvdA1 ILE 536 HG13 -0.07 0.06 -0.26 -0.04 1.21 0.89 1pvdA1 ILE 536 HG23 0.04 -0.02 -0.33 -0.04 0.93 0.58 1pvdA1 ILE 536 HD13 -0.56 -0.02 -0.38 -0.04 0.88 -0.11 1pvdA1 GLU 537 H 0.07 0.72 0.42 -0.55 8.60 9.26 1pvdA1 GLU 537 HA 0.06 0.11 0.80 -0.75 4.29 4.51 1pvdA1 GLU 537 HB2 0.10 -0.03 0.09 -0.04 2.09 2.21 1pvdA1 GLU 537 HB3 0.09 -0.02 0.25 -0.04 1.99 2.27 1pvdA1 GLU 537 HG2 0.10 0.07 -0.13 -0.04 2.34 2.33 1pvdA1 GLU 537 HG3 0.06 -0.02 0.08 -0.04 2.34 2.43 1pvdA1 ILE 538 H 0.11 0.61 0.44 -0.55 8.25 8.86 1pvdA1 ILE 538 HA 0.15 0.26 0.93 -0.75 4.18 4.77 1pvdA1 ILE 538 HB 0.16 -0.13 0.07 -0.04 1.89 1.94 1pvdA1 ILE 538 HG12 0.42 0.05 -0.31 -0.04 1.49 1.61 1pvdA1 ILE 538 HG13 0.29 0.05 -0.16 -0.04 1.21 1.34 1pvdA1 ILE 538 HG23 0.13 0.01 -0.21 -0.04 0.93 0.82 1pvdA1 ILE 538 HD13 0.51 -0.01 -0.20 -0.04 0.88 1.15 1pvdA1 MET 539 H 0.07 0.69 0.44 -0.55 8.47 9.13 1pvdA1 MET 539 HA 0.05 0.20 0.92 -0.75 4.52 4.94 1pvdA1 MET 539 HB2 0.03 -0.01 0.22 -0.04 2.15 2.34 1pvdA1 MET 539 HB3 0.03 0.02 0.10 -0.04 2.03 2.14 1pvdA1 MET 539 HG2 0.06 0.10 0.05 -0.04 2.63 2.80 1pvdA1 MET 539 HG3 0.04 -0.02 -0.00 -0.04 2.56 2.53 1pvdA1 MET 539 HE3 0.05 0.02 0.03 -0.04 2.10 2.15 1pvdA1 LEU 540 H 0.02 0.66 0.36 -0.55 8.37 8.86 1pvdA1 LEU 540 HA -0.01 0.21 0.72 -0.75 4.35 4.52 1pvdA1 LEU 540 HB2 0.02 -0.03 -0.21 -0.04 1.64 1.39 1pvdA1 LEU 540 HB3 0.01 0.15 -0.17 -0.04 1.64 1.59 1pvdA1 LEU 540 HG -0.00 -0.05 -0.16 -0.04 1.64 1.38 1pvdA1 LEU 540 HD13 -0.06 0.06 -0.38 -0.04 0.93 0.51 1pvdA1 LEU 540 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.59 1pvdA1 PRO 541 HA 0.00 0.08 0.52 -0.51 4.44 4.53 1pvdA1 PRO 541 HB2 0.04 -0.09 0.01 -0.04 2.28 2.19 1pvdA1 PRO 541 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1pvdA1 PRO 541 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1pvdA1 PRO 541 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1pvdA1 PRO 541 HD2 0.00 -0.03 0.22 -0.04 3.68 3.83 1pvdA1 PRO 541 HD3 -0.02 0.36 0.31 -0.04 3.65 4.26 1pvdA1 VAL 542 H -0.04 0.13 0.21 -0.55 8.24 7.99 1pvdA1 VAL 542 HA -0.17 0.24 0.50 -0.75 4.13 3.95 1pvdA1 VAL 542 HB -0.34 -0.09 0.12 -0.04 2.12 1.77 1pvdA1 VAL 542 HG13 -0.78 0.03 -0.07 -0.04 0.97 0.12 1pvdA1 VAL 542 HG23 -0.10 0.02 0.07 -0.04 0.95 0.90 1pvdA1 PHE 543 H 0.11 0.04 -0.12 -0.55 8.34 7.82 1pvdA1 PHE 543 HA 0.01 0.29 0.87 -0.75 4.62 5.04 1pvdA1 PHE 543 HB2 -0.00 -0.04 0.02 -0.04 3.15 3.09 1pvdA1 PHE 543 HB3 -0.00 0.06 0.13 -0.04 3.06 3.20 1pvdA1 PHE 543 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 1pvdA1 PHE 543 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1pvdA1 PHE 543 HZ -0.02 0.07 -0.07 -0.04 7.32 7.25 1pvdA1 ASP 544 H 0.02 0.27 -0.58 -0.55 8.40 7.57 1pvdA1 ASP 544 HA 0.07 0.08 0.65 -0.75 4.63 4.68 1pvdA1 ASP 544 HB2 0.04 -0.03 0.06 -0.04 2.71 2.73 1pvdA1 ASP 544 HB3 0.03 0.17 0.07 -0.04 2.70 2.93 1pvdA1 ALA 545 H 0.06 0.26 0.19 -0.55 8.40 8.37 1pvdA1 ALA 545 HA 0.13 0.02 0.42 -0.75 4.34 4.16 1pvdA1 ALA 545 HB3 0.03 0.07 -0.24 -0.04 1.41 1.23 1pvdA1 PRO 546 HA 0.12 -0.02 0.49 -0.51 4.44 4.51 1pvdA1 PRO 546 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1pvdA1 PRO 546 HB3 0.09 0.13 0.02 -0.04 2.02 2.22 1pvdA1 PRO 546 HG2 0.00 0.08 -0.08 -0.04 2.03 1.99 1pvdA1 PRO 546 HG3 0.23 0.03 -0.04 -0.04 2.03 2.21 1pvdA1 PRO 546 HD2 0.01 0.13 0.15 -0.04 3.68 3.94 1pvdA1 PRO 546 HD3 0.16 0.10 0.17 -0.04 3.65 4.04 1pvdA1 GLN 547 H 0.05 0.15 0.24 -0.55 8.47 8.36 1pvdA1 GLN 547 HA 0.02 0.09 0.41 -0.75 4.36 4.13 1pvdA1 GLN 547 HB2 0.03 -0.03 0.23 -0.04 2.15 2.34 1pvdA1 GLN 547 HB3 0.01 0.07 0.08 -0.04 2.02 2.15 1pvdA1 GLN 547 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 1pvdA1 GLN 547 HG3 0.03 -0.02 0.10 -0.04 2.39 2.46 1pvdA1 GLN 547 HE21 0.02 0.05 0.02 -0.04 6.97 7.01 1pvdA1 GLN 547 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 1pvdA1 ASN 548 H -0.00 0.15 -0.09 -0.55 8.53 8.04 1pvdA1 ASN 548 HA -0.02 0.10 0.35 -0.75 4.76 4.43 1pvdA1 ASN 548 HB2 -0.03 0.06 -0.04 -0.04 2.88 2.83 1pvdA1 ASN 548 HB3 -0.02 0.11 0.07 -0.04 2.79 2.91 1pvdA1 ASN 548 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 1pvdA1 ASN 548 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1pvdA1 LEU 549 H -0.05 0.07 -0.46 -0.55 8.37 7.39 1pvdA1 LEU 549 HA -0.18 0.03 0.45 -0.75 4.35 3.90 1pvdA1 LEU 549 HB2 -0.25 -0.04 0.04 -0.04 1.64 1.35 1pvdA1 LEU 549 HB3 -0.13 0.10 0.10 -0.04 1.64 1.67 1pvdA1 LEU 549 HG -0.27 0.06 -0.15 -0.04 1.64 1.25 1pvdA1 LEU 549 HD13 -0.68 0.00 0.03 -0.04 0.93 0.24 1pvdA1 LEU 549 HD23 -0.52 -0.03 -0.02 -0.04 0.89 0.28 1pvdA1 VAL 550 H -0.03 0.34 -0.16 -0.55 8.24 7.84 1pvdA1 VAL 550 HA -0.02 0.05 0.36 -0.75 4.13 3.77 1pvdA1 VAL 550 HB 0.00 0.04 0.12 -0.04 2.12 2.24 1pvdA1 VAL 550 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1pvdA1 VAL 550 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.83 1pvdA1 LYS 551 H -0.02 0.58 -0.09 -0.55 8.42 8.33 1pvdA1 LYS 551 HA -0.02 0.03 0.47 -0.75 4.32 4.05 1pvdA1 LYS 551 HB2 -0.02 0.05 0.07 -0.04 1.87 1.92 1pvdA1 LYS 551 HB3 -0.02 -0.00 -0.00 -0.04 1.79 1.73 1pvdA1 LYS 551 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 1pvdA1 LYS 551 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 1pvdA1 LYS 551 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.51 1pvdA1 LYS 551 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1pvdA1 LYS 551 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 1pvdA1 LYS 551 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1pvdA1 GLN 552 H -0.04 0.61 -0.09 -0.55 8.47 8.39 1pvdA1 GLN 552 HA -0.03 0.01 0.32 -0.75 4.36 3.90 1pvdA1 GLN 552 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 1pvdA1 GLN 552 HB3 -0.08 0.09 0.18 -0.04 2.02 2.17 1pvdA1 GLN 552 HG2 -0.07 0.04 -0.17 -0.04 2.40 2.17 1pvdA1 GLN 552 HG3 -0.03 0.02 -0.15 -0.04 2.39 2.19 1pvdA1 GLN 552 HE21 -0.01 -0.09 -0.04 -0.04 6.97 6.78 1pvdA1 GLN 552 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.62 1pvdA1 ALA 553 H -0.06 0.43 -0.16 -0.55 8.40 8.06 1pvdA1 ALA 553 HA -0.03 -0.05 0.28 -0.75 4.34 3.78 1pvdA1 ALA 553 HB3 -0.03 0.08 0.11 -0.04 1.41 1.52 1pvdA1 LYS 554 H -0.02 0.33 -0.10 -0.55 8.42 8.07 1pvdA1 LYS 554 HA -0.02 0.06 0.42 -0.75 4.32 4.03 1pvdA1 LYS 554 HB2 -0.03 -0.05 0.14 -0.04 1.87 1.89 1pvdA1 LYS 554 HB3 -0.02 0.04 0.13 -0.04 1.79 1.89 1pvdA1 LYS 554 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.33 1pvdA1 LYS 554 HG3 -0.02 0.02 -0.17 -0.04 1.46 1.24 1pvdA1 LYS 554 HD2 -0.03 0.10 0.21 -0.04 1.69 1.93 1pvdA1 LYS 554 HD3 -0.04 -0.03 0.09 -0.04 1.68 1.66 1pvdA1 LYS 554 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1pvdA1 LYS 554 HE3 -0.03 -0.04 0.04 -0.04 2.99 2.92 1pvdA1 LEU 555 H -0.02 0.51 -0.16 -0.55 8.37 8.16 1pvdA1 LEU 555 HA -0.01 0.01 0.59 -0.75 4.35 4.18 1pvdA1 LEU 555 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 1pvdA1 LEU 555 HB3 -0.01 -0.09 0.22 -0.04 1.64 1.71 1pvdA1 LEU 555 HG -0.02 0.07 0.04 -0.04 1.64 1.70 1pvdA1 LEU 555 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1pvdA1 LEU 555 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1pvdA1 THR 556 H -0.01 0.51 -1.04 -0.55 8.28 7.18 1pvdA1 THR 556 HA -0.00 0.02 0.42 -0.75 4.39 4.07 1pvdA1 THR 556 HB -0.00 0.16 0.08 -0.04 4.32 4.52 1pvdA1 THR 556 HG23 0.00 -0.05 0.01 -0.04 1.22 1.14