============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 10 1.040 -17.274 -10.674 -7.552 -99.200 -91.000 TRP6 10 1.020 -17.440 -12.356 -5.890 -99.200 -91.000 PHE 14 1.000 -23.009 -0.940 -0.769 -99.200 -91.000 HIS 19 0.900 -16.950 -5.622 4.321 -99.200 -91.000 HIS 20 0.900 -15.456 1.216 7.568 -99.200 -91.000 PHE 24 1.000 -5.583 -2.233 2.112 -99.200 -91.000 PHE 37 1.000 -19.223 -10.606 0.939 -99.200 -91.000 PHE 55 1.000 -23.789 -17.948 -2.714 -99.200 -91.000 TYR 62 0.840 -2.962 -29.299 2.774 -99.200 -91.000 PHE 73 1.000 -21.683 -19.053 2.670 -99.200 -91.000 TRP 83 1.040 -17.645 -18.334 6.452 -99.200 -91.000 TRP6 83 1.020 -16.878 -16.724 4.905 -99.200 -91.000 TYR 110 0.840 -11.422 -16.951 3.289 -99.200 -91.000 PHE 117 1.000 -27.800 -29.631 -4.027 -99.200 -91.000 PHE 130 1.000 -14.136 -13.705 -0.116 -99.200 -91.000 PHE 134 1.000 -6.794 -10.494 12.070 -99.200 -91.000 TRP 137 1.040 -14.239 0.663 11.054 -99.200 -91.000 TRP6 137 1.020 -12.186 0.211 9.957 -99.200 -91.000 PHE 144 1.000 -15.132 -2.332 19.080 -99.200 -91.000 HIS 148 0.900 -13.746 8.141 12.741 -99.200 -91.000 TYR 154 0.840 -3.200 4.203 17.754 -99.200 -91.000 PHE 163 1.000 7.968 10.728 18.966 -99.200 -91.000 TRP 175 1.040 8.857 3.503 8.272 -99.200 -91.000 TRP6 175 1.020 11.156 3.065 7.925 -99.200 -91.000 PHE 177 1.000 3.797 3.557 9.840 -99.200 -91.000 PHE 180 1.000 -4.506 2.419 3.453 -99.200 -91.000 PHE 198 1.000 1.692 -22.178 3.988 -99.200 -91.000 TYR 214 0.840 -0.365 -18.965 13.911 -99.200 -91.000 TRP 236 1.040 21.631 -2.664 15.451 -99.200 -91.000 TRP6 236 1.020 20.381 -4.597 14.925 -99.200 -91.000 TYR 240 0.840 25.468 -0.001 8.625 -99.200 -91.000 TRP 249 1.040 16.405 0.713 4.758 -99.200 -91.000 TRP6 249 1.020 16.130 -0.300 2.637 -99.200 -91.000 TRP 259 1.040 11.356 -10.699 1.755 -99.200 -91.000 TRP6 259 1.020 9.206 -11.678 1.857 -99.200 -91.000 TYR 269 0.840 23.748 -5.296 5.473 -99.200 -91.000 TRP 273 1.040 14.976 3.390 12.016 -99.200 -91.000 TRP6 273 1.020 17.211 3.394 12.782 -99.200 -91.000 PHE 275 1.000 15.025 -5.763 11.819 -99.200 -91.000 PHE 296 1.000 14.180 7.952 23.187 -99.200 -91.000 HIS 300 0.900 19.762 -8.515 24.180 -99.200 -91.000 TYR 311 0.840 31.316 -5.986 32.630 -99.200 -91.000 TYR 312 0.840 31.948 3.001 31.325 -99.200 -91.000 TRP 327 1.040 20.382 -2.228 22.114 -99.200 -91.000 TRP6 327 1.020 19.362 -2.716 20.036 -99.200 -91.000 PHE 329 1.000 17.033 4.857 18.735 -99.200 -91.000 HIS 330 0.900 14.508 -2.627 20.416 -99.200 -91.000 TRP 332 1.040 8.302 -2.286 21.846 -99.200 -91.000 TRP6 332 1.020 9.911 -1.761 23.499 -99.200 -91.000 TRP 336 1.040 -7.176 -2.365 20.617 -99.200 -91.000 TRP6 336 1.020 -6.895 -1.214 22.658 -99.200 -91.000 PHE 337 1.000 -3.128 -8.739 19.416 -99.200 -91.000 TYR 346 0.840 -3.215 -10.078 32.852 -99.200 -91.000 TRP 349 1.040 -2.476 0.457 23.072 -99.200 -91.000 TRP6 349 1.020 -2.525 0.347 20.705 -99.200 -91.000 PHE 364 1.000 17.531 -14.396 16.858 -99.200 -91.000 PHE 383 1.000 2.941 -16.426 23.232 -99.200 -91.000 PHE 387 1.000 14.119 -9.082 25.023 -99.200 -91.000 PHE 389 1.000 9.143 -5.841 34.902 -99.200 -91.000 TRP 399 1.040 29.430 -5.420 36.868 -99.200 -91.000 TRP6 399 1.020 30.001 -6.489 38.894 -99.200 -91.000 TYR 401 0.840 37.919 -7.355 32.973 -99.200 -91.000 TRP 409 1.040 36.767 -2.034 41.011 -99.200 -91.000 TRP6 409 1.020 38.560 -2.589 39.571 -99.200 -91.000 HIS 416 0.900 14.705 4.804 40.499 -99.200 -91.000 TYR 421 0.840 12.446 11.569 28.999 -99.200 -91.000 TYR 439 0.840 5.505 -0.567 27.360 -99.200 -91.000 TYR 441 0.840 2.168 0.205 39.689 -99.200 -91.000 PHE 452 1.000 14.155 -5.298 39.560 -99.200 -91.000 TRP 502 1.040 36.319 4.350 23.069 -99.200 -91.000 TRP6 502 1.020 37.114 2.458 21.908 -99.200 -91.000 TYR 506 0.840 20.088 1.987 17.397 -99.200 -91.000 HIS 512 0.900 39.543 3.773 15.915 -99.200 -91.000 TRP 515 1.040 39.899 14.236 23.564 -99.200 -91.000 TRP6 515 1.020 39.033 13.837 25.727 -99.200 -91.000 HIS 531 0.900 40.393 18.111 31.346 -99.200 -91.000 TYR 537 0.840 34.758 16.947 9.685 -99.200 -91.000 TYR 540 0.840 33.474 14.994 14.924 -99.200 -91.000 TYR 543 0.840 38.862 5.886 13.146 -99.200 -91.000 PHE 597 1.000 23.896 19.017 2.330 -99.200 -91.000 PHE 639 1.000 11.553 16.206 -5.643 -99.200 -91.000 PHE 655 1.000 22.640 15.445 -0.290 -99.200 -91.000 PHE 660 1.000 28.002 16.304 6.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nudA1 ALA 1 HA -0.01 -0.07 0.16 -0.75 4.34 3.67 1nudA1 ALA 1 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 1nudA1 ALA 2 H -0.01 0.08 0.03 -0.55 8.40 7.95 1nudA1 ALA 2 HA -0.01 0.03 0.49 -0.75 4.34 4.10 1nudA1 ALA 2 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 1nudA1 LEU 3 H -0.01 0.04 0.06 -0.55 8.37 7.91 1nudA1 LEU 3 HA -0.02 0.04 0.35 -0.75 4.35 3.97 1nudA1 LEU 3 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 1nudA1 LEU 3 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 1nudA1 LEU 3 HG -0.02 0.01 -0.32 -0.04 1.64 1.26 1nudA1 LEU 3 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1nudA1 LEU 3 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 1nudA1 GLY 4 H -0.02 0.13 0.21 -0.55 8.43 8.21 1nudA1 GLY 4 HA2 -0.04 0.13 0.60 -0.51 4.01 4.19 1nudA1 GLY 4 HA3 -0.03 0.11 0.20 -0.51 4.01 3.78 1nudA1 VAL 5 H -0.04 0.19 0.05 -0.55 8.24 7.90 1nudA1 VAL 5 HA -0.03 0.09 0.67 -0.75 4.13 4.10 1nudA1 VAL 5 HB -0.03 0.04 0.02 -0.04 2.12 2.11 1nudA1 VAL 5 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 1nudA1 VAL 5 HG23 -0.07 -0.00 -0.11 -0.04 0.95 0.73 1nudA1 GLN 6 H -0.02 0.51 0.44 -0.55 8.47 8.85 1nudA1 GLN 6 HA -0.01 0.05 0.50 -0.75 4.36 4.14 1nudA1 GLN 6 HB2 -0.01 -0.06 -0.21 -0.04 2.15 1.82 1nudA1 GLN 6 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1nudA1 GLN 6 HG2 -0.00 -0.03 -0.11 -0.04 2.40 2.22 1nudA1 GLN 6 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 1nudA1 GLN 6 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.91 1nudA1 GLN 6 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1nudA1 SER 7 H -0.02 0.45 0.23 -0.55 8.46 8.56 1nudA1 SER 7 HA 0.00 0.15 0.46 -0.75 4.49 4.35 1nudA1 SER 7 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 1nudA1 SER 7 HB3 0.00 0.14 -0.20 -0.04 3.93 3.83 1nudA1 ILE 8 H -0.01 0.27 0.19 -0.55 8.25 8.15 1nudA1 ILE 8 HA -0.15 0.26 1.09 -0.75 4.18 4.62 1nudA1 ILE 8 HB -0.16 0.01 -0.15 -0.04 1.89 1.55 1nudA1 ILE 8 HG12 -0.98 -0.08 -0.32 -0.04 1.49 0.06 1nudA1 ILE 8 HG13 -0.39 0.07 -0.05 -0.04 1.21 0.81 1nudA1 ILE 8 HG23 -0.08 0.01 0.05 -0.04 0.93 0.87 1nudA1 ILE 8 HD13 -0.70 0.01 -0.16 -0.04 0.88 -0.02 1nudA1 ASN 9 H -0.18 0.82 0.35 -0.55 8.53 8.97 1nudA1 ASN 9 HA 0.00 0.14 0.95 -0.75 4.76 5.10 1nudA1 ASN 9 HB2 -0.03 0.05 0.07 -0.04 2.88 2.93 1nudA1 ASN 9 HB3 -0.06 -0.05 0.31 -0.04 2.79 2.95 1nudA1 ASN 9 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1nudA1 ASN 9 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1nudA1 TRP 10 H 0.25 0.23 0.15 -0.55 7.97 8.06 1nudA1 TRP 10 HA 0.10 0.16 0.44 -0.75 4.62 4.56 1nudA1 TRP 10 HB2 0.07 -0.07 0.07 -0.04 3.23 3.27 1nudA1 TRP 10 HB3 0.08 0.06 0.06 -0.04 3.23 3.40 1nudA1 TRP 10 HD1 0.07 -0.01 0.09 -0.04 7.22 7.33 1nudA1 TRP 10 HE1 0.08 0.12 0.07 -0.04 10.20 10.43 1nudA1 TRP 10 HE3 0.16 0.01 -0.11 -0.04 7.59 7.62 1nudA1 TRP 10 HZ2 0.14 0.27 -0.56 -0.04 7.44 7.26 1nudA1 TRP 10 HZ3 0.26 0.01 -0.20 -0.04 7.13 7.17 1nudA1 TRP 10 HH2 0.27 -0.03 -0.28 -0.04 7.19 7.11 1nudA1 GLN 11 H 0.16 0.01 -0.33 -0.55 8.47 7.76 1nudA1 GLN 11 HA 0.13 -0.03 0.31 -0.75 4.36 4.02 1nudA1 GLN 11 HB2 0.20 0.28 0.14 -0.04 2.15 2.73 1nudA1 GLN 11 HB3 0.13 -0.11 0.18 -0.04 2.02 2.18 1nudA1 GLN 11 HG2 0.03 -0.08 -0.02 -0.04 2.40 2.28 1nudA1 GLN 11 HG3 0.04 0.16 -0.17 -0.04 2.39 2.39 1nudA1 GLN 11 HE21 -0.17 -0.04 -0.15 -0.04 6.97 6.56 1nudA1 GLN 11 HE22 -0.01 0.38 -0.29 -0.04 7.69 7.73 1nudA1 THR 12 H 0.20 0.03 -0.24 -0.55 8.28 7.72 1nudA1 THR 12 HA 0.13 0.14 0.27 -0.75 4.39 4.17 1nudA1 THR 12 HB 0.10 -0.09 0.07 -0.04 4.32 4.37 1nudA1 THR 12 HG23 0.04 0.06 -0.13 -0.04 1.22 1.14 1nudA1 ALA 13 H 0.10 0.03 -0.15 -0.55 8.40 7.84 1nudA1 ALA 13 HA 0.05 0.14 0.39 -0.75 4.34 4.17 1nudA1 ALA 13 HB3 0.08 -0.00 0.07 -0.04 1.41 1.51 1nudA1 PHE 14 H 0.23 0.03 -0.13 -0.55 8.34 7.92 1nudA1 PHE 14 HA 0.01 0.03 0.39 -0.75 4.62 4.29 1nudA1 PHE 14 HB2 0.02 -0.05 0.12 -0.04 3.15 3.20 1nudA1 PHE 14 HB3 0.04 0.11 0.20 -0.04 3.06 3.37 1nudA1 PHE 14 HD2 0.03 0.02 0.01 -0.04 7.28 7.30 1nudA1 PHE 14 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1nudA1 PHE 14 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1nudA1 ASN 15 H 0.27 0.56 0.06 -0.55 8.53 8.87 1nudA1 ASN 15 HA -0.08 -0.01 0.42 -0.75 4.76 4.34 1nudA1 ASN 15 HB2 0.09 0.07 0.10 -0.04 2.88 3.09 1nudA1 ASN 15 HB3 -0.04 0.01 -0.01 -0.04 2.79 2.71 1nudA1 ASN 15 HD21 0.33 0.33 0.07 -0.04 7.03 7.72 1nudA1 ASN 15 HD22 0.28 0.17 0.00 -0.04 7.74 8.15 1nudA1 ARG 16 H -0.01 0.66 -0.11 -0.55 8.46 8.44 1nudA1 ARG 16 HA -0.05 0.13 0.37 -0.75 4.34 4.04 1nudA1 ARG 16 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 1nudA1 ARG 16 HB3 0.00 -0.11 -0.19 -0.04 1.80 1.46 1nudA1 ARG 16 HG2 -0.02 0.12 0.08 -0.04 1.67 1.81 1nudA1 ARG 16 HG3 -0.01 0.02 0.12 -0.04 1.67 1.77 1nudA1 ARG 16 HD2 0.02 0.03 0.07 -0.04 3.22 3.30 1nudA1 ARG 16 HD3 0.03 -0.06 -0.09 -0.04 3.22 3.06 1nudA1 GLN 17 H -0.11 0.67 -0.06 -0.55 8.47 8.42 1nudA1 GLN 17 HA -0.14 -0.09 0.48 -0.75 4.36 3.86 1nudA1 GLN 17 HB2 -0.08 0.07 0.16 -0.04 2.15 2.26 1nudA1 GLN 17 HB3 -0.20 0.08 0.18 -0.04 2.02 2.03 1nudA1 GLN 17 HG2 -0.13 -0.00 -0.03 -0.04 2.40 2.19 1nudA1 GLN 17 HG3 -0.08 -0.04 0.07 -0.04 2.39 2.30 1nudA1 GLN 17 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1nudA1 GLN 17 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 1nudA1 ALA 18 H -0.37 0.62 -0.03 -0.55 8.40 8.08 1nudA1 ALA 18 HA -0.45 -0.02 0.45 -0.75 4.34 3.57 1nudA1 ALA 18 HB3 -0.44 -0.01 0.12 -0.04 1.41 1.04 1nudA1 HIS 19 H -0.16 0.43 -0.30 -0.55 8.41 7.83 1nudA1 HIS 19 HA -0.34 0.10 0.74 -0.75 4.63 4.39 1nudA1 HIS 19 HB2 -0.16 0.11 0.10 -0.04 3.26 3.27 1nudA1 HIS 19 HB3 -0.11 -0.07 0.12 -0.04 3.20 3.10 1nudA1 HIS 19 HD2 -0.11 0.03 -0.00 -0.04 6.97 6.83 1nudA1 HIS 19 HE1 -0.03 0.13 -0.11 -0.04 7.75 7.70 1nudA1 HIS 20 H -0.70 0.36 -0.45 -0.55 8.41 7.08 1nudA1 HIS 20 HA -0.26 -0.04 0.38 -0.75 4.63 3.96 1nudA1 HIS 20 HB2 -1.44 0.13 0.06 -0.04 3.26 1.97 1nudA1 HIS 20 HB3 -0.66 -0.09 0.13 -0.04 3.20 2.54 1nudA1 HIS 20 HD2 -1.26 0.01 -0.24 -0.04 6.97 5.44 1nudA1 HIS 20 HE1 -0.21 -0.08 0.02 -0.04 7.75 7.43 1nudA1 THR 21 H -0.06 0.57 -0.05 -0.55 8.28 8.19 1nudA1 THR 21 HA 0.19 0.19 0.82 -0.75 4.39 4.84 1nudA1 THR 21 HB 0.34 -0.12 0.07 -0.04 4.32 4.57 1nudA1 THR 21 HG23 0.16 0.10 -0.38 -0.04 1.22 1.05 1nudA1 ASP 22 H -0.05 0.12 -0.03 -0.55 8.40 7.89 1nudA1 ASP 22 HA 0.03 0.18 0.48 -0.75 4.63 4.56 1nudA1 ASP 22 HB2 -0.04 0.03 0.03 -0.04 2.71 2.69 1nudA1 ASP 22 HB3 -0.05 -0.03 -0.13 -0.04 2.70 2.45 1nudA1 LYS 23 H -0.22 0.07 -0.29 -0.55 8.42 7.42 1nudA1 LYS 23 HA -0.29 0.07 0.35 -0.75 4.32 3.70 1nudA1 LYS 23 HB2 -1.33 0.05 -0.03 -0.04 1.87 0.52 1nudA1 LYS 23 HB3 -1.66 -0.05 -0.00 -0.04 1.79 0.04 1nudA1 LYS 23 HG2 -0.32 -0.04 -0.04 -0.04 1.46 1.02 1nudA1 LYS 23 HG3 -0.41 0.04 -0.01 -0.04 1.46 1.04 1nudA1 LYS 23 HD2 -0.47 -0.03 0.01 -0.04 1.69 1.16 1nudA1 LYS 23 HD3 -0.24 -0.02 -0.00 -0.04 1.68 1.38 1nudA1 LYS 23 HE2 -0.23 0.01 0.05 -0.04 2.99 2.77 1nudA1 LYS 23 HE3 -1.45 -0.01 0.02 -0.04 2.99 1.52 1nudA1 PHE 24 H 0.01 0.16 -0.45 -0.55 8.34 7.52 1nudA1 PHE 24 HA 0.31 -0.01 0.45 -0.75 4.62 4.62 1nudA1 PHE 24 HB2 0.11 0.20 0.04 -0.04 3.15 3.46 1nudA1 PHE 24 HB3 0.13 -0.24 0.02 -0.04 3.06 2.92 1nudA1 PHE 24 HD2 0.20 0.05 0.10 -0.04 7.28 7.59 1nudA1 PHE 24 HE2 0.09 0.13 0.01 -0.04 7.38 7.57 1nudA1 PHE 24 HZ 0.10 0.22 0.11 -0.04 7.32 7.72 1nudA1 SER 25 H 0.31 0.25 0.22 -0.55 8.46 8.69 1nudA1 SER 25 HA 0.10 0.18 0.54 -0.75 4.49 4.56 1nudA1 SER 25 HB2 0.09 -0.04 0.11 -0.04 3.95 4.07 1nudA1 SER 25 HB3 0.14 0.18 0.20 -0.04 3.93 4.41 1nudA1 SER 26 H 0.16 -0.05 -0.11 -0.55 8.46 7.91 1nudA1 SER 26 HA 0.05 -0.05 0.36 -0.75 4.49 4.10 1nudA1 SER 26 HB2 0.01 -0.09 0.09 -0.04 3.95 3.92 1nudA1 SER 26 HB3 0.04 0.14 -0.06 -0.04 3.93 4.00 1nudA1 GLN 27 H 0.02 -0.02 0.20 -0.55 8.47 8.12 1nudA1 GLN 27 HA 0.03 0.27 0.79 -0.75 4.36 4.70 1nudA1 GLN 27 HB2 0.01 -0.07 0.08 -0.04 2.15 2.13 1nudA1 GLN 27 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1nudA1 GLN 27 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 1nudA1 GLN 27 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 1nudA1 GLN 27 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 1nudA1 GLN 27 HE22 0.04 0.28 -0.22 -0.04 7.69 7.75 1nudA1 GLU 28 H -0.01 -0.14 -0.01 -0.55 8.60 7.89 1nudA1 GLU 28 HA -0.07 0.08 0.37 -0.75 4.29 3.92 1nudA1 GLU 28 HB2 -0.05 -0.01 -0.07 -0.04 2.09 1.91 1nudA1 GLU 28 HB3 -0.08 0.02 0.03 -0.04 1.99 1.92 1nudA1 GLU 28 HG2 -0.07 0.06 0.02 -0.04 2.34 2.31 1nudA1 GLU 28 HG3 -0.04 -0.13 0.06 -0.04 2.34 2.19 1nudA1 LEU 29 H -0.14 0.18 0.17 -0.55 8.37 8.04 1nudA1 LEU 29 HA -0.06 0.16 0.70 -0.75 4.35 4.40 1nudA1 LEU 29 HB2 -0.25 -0.03 0.13 -0.04 1.64 1.45 1nudA1 LEU 29 HB3 -0.20 0.01 0.34 -0.04 1.64 1.75 1nudA1 LEU 29 HG -0.23 0.03 -0.24 -0.04 1.64 1.15 1nudA1 LEU 29 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 1nudA1 LEU 29 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 1nudA1 ILE 30 H -0.03 0.29 0.06 -0.55 8.25 8.02 1nudA1 ILE 30 HA -0.02 0.14 0.96 -0.75 4.18 4.50 1nudA1 ILE 30 HB 0.09 0.08 0.09 -0.04 1.89 2.11 1nudA1 ILE 30 HG12 -0.09 -0.05 -0.19 -0.04 1.49 1.12 1nudA1 ILE 30 HG13 -0.02 -0.05 -0.46 -0.04 1.21 0.64 1nudA1 ILE 30 HG23 0.01 0.01 -0.14 -0.04 0.93 0.78 1nudA1 ILE 30 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1nudA1 LEU 31 H -0.03 0.77 0.31 -0.55 8.37 8.88 1nudA1 LEU 31 HA -0.26 0.20 0.84 -0.75 4.35 4.38 1nudA1 LEU 31 HB2 -0.31 0.02 -0.09 -0.04 1.64 1.21 1nudA1 LEU 31 HB3 -0.61 0.03 -0.03 -0.04 1.64 0.99 1nudA1 LEU 31 HG -0.46 -0.11 -0.57 -0.04 1.64 0.46 1nudA1 LEU 31 HD13 -1.61 -0.01 -0.21 -0.04 0.93 -0.93 1nudA1 LEU 31 HD23 -0.96 0.04 -0.19 -0.04 0.89 -0.26 1nudA1 ARG 32 H 0.47 0.23 0.12 -0.55 8.46 8.73 1nudA1 ARG 32 HA 0.13 0.11 0.89 -0.75 4.34 4.72 1nudA1 ARG 32 HB2 0.22 -0.08 0.03 -0.04 1.90 2.03 1nudA1 ARG 32 HB3 0.24 0.04 -0.26 -0.04 1.80 1.77 1nudA1 ARG 32 HG2 0.26 0.09 -0.17 -0.04 1.67 1.81 1nudA1 ARG 32 HG3 0.21 -0.11 -0.34 -0.04 1.67 1.39 1nudA1 ARG 32 HD2 0.11 -0.05 -0.01 -0.04 3.22 3.24 1nudA1 ARG 32 HD3 0.47 -0.09 0.08 -0.04 3.22 3.65 1nudA1 ARG 33 H 0.06 0.67 0.17 -0.55 8.46 8.81 1nudA1 ARG 33 HA -0.08 -0.06 0.27 -0.75 4.34 3.71 1nudA1 ARG 33 HB2 -0.09 0.07 -0.05 -0.04 1.90 1.79 1nudA1 ARG 33 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.76 1nudA1 ARG 33 HG2 0.07 0.07 0.13 -0.04 1.67 1.91 1nudA1 ARG 33 HG3 0.06 -0.10 -0.12 -0.04 1.67 1.47 1nudA1 ARG 33 HD2 0.02 -0.10 -0.20 -0.04 3.22 2.90 1nudA1 ARG 33 HD3 -0.05 0.10 -0.13 -0.04 3.22 3.09 1nudA1 GLY 34 H -0.20 0.06 -0.24 -0.55 8.43 7.50 1nudA1 GLY 34 HA2 -0.13 0.15 0.11 -0.51 4.01 3.64 1nudA1 GLY 34 HA3 -0.04 -0.00 0.38 -0.51 4.01 3.84 1nudA1 GLN 35 H 0.00 0.19 -0.14 -0.55 8.47 7.98 1nudA1 GLN 35 HA -0.04 0.12 0.96 -0.75 4.36 4.65 1nudA1 GLN 35 HB2 -0.09 0.02 -0.21 -0.04 2.15 1.83 1nudA1 GLN 35 HB3 -0.14 0.08 -0.02 -0.04 2.02 1.91 1nudA1 GLN 35 HG2 -0.33 0.15 -0.00 -0.04 2.40 2.17 1nudA1 GLN 35 HG3 -0.16 -0.09 0.08 -0.04 2.39 2.18 1nudA1 GLN 35 HE21 -0.57 0.47 0.02 -0.04 6.97 6.85 1nudA1 GLN 35 HE22 -0.48 -0.07 -0.08 -0.04 7.69 7.02 1nudA1 ASN 36 H -0.00 0.08 0.14 -0.55 8.53 8.20 1nudA1 ASN 36 HA 0.08 0.34 0.81 -0.75 4.76 5.23 1nudA1 ASN 36 HB2 0.02 -0.05 0.04 -0.04 2.88 2.85 1nudA1 ASN 36 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.68 1nudA1 ASN 36 HD21 -0.05 -0.01 -0.14 -0.04 7.03 6.79 1nudA1 ASN 36 HD22 -0.04 -0.03 -0.13 -0.04 7.74 7.50 1nudA1 PHE 37 H -0.17 0.61 0.35 -0.55 8.34 8.57 1nudA1 PHE 37 HA 0.16 0.08 0.64 -0.75 4.62 4.73 1nudA1 PHE 37 HB2 0.03 0.01 0.02 -0.04 3.15 3.17 1nudA1 PHE 37 HB3 -0.02 0.11 -0.09 -0.04 3.06 3.01 1nudA1 PHE 37 HD2 0.03 0.09 -0.20 -0.04 7.28 7.16 1nudA1 PHE 37 HE2 0.01 -0.04 -0.21 -0.04 7.38 7.11 1nudA1 PHE 37 HZ -0.12 -0.03 -0.19 -0.04 7.32 6.94 1nudA1 GLN 38 H 0.28 0.14 0.14 -0.55 8.47 8.49 1nudA1 GLN 38 HA -0.10 0.28 1.11 -0.75 4.36 4.90 1nudA1 GLN 38 HB2 0.04 -0.03 -0.01 -0.04 2.15 2.11 1nudA1 GLN 38 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 1nudA1 GLN 38 HG2 -0.06 0.09 -0.15 -0.04 2.40 2.23 1nudA1 GLN 38 HG3 -0.06 -0.00 -0.18 -0.04 2.39 2.10 1nudA1 GLN 38 HE21 -0.10 -0.02 -0.09 -0.04 6.97 6.73 1nudA1 GLN 38 HE22 -0.06 0.02 -0.12 -0.04 7.69 7.48 1nudA1 VAL 39 H -0.11 0.63 0.39 -0.55 8.24 8.61 1nudA1 VAL 39 HA -0.02 0.24 0.92 -0.75 4.13 4.51 1nudA1 VAL 39 HB -0.30 -0.03 -0.08 -0.04 2.12 1.67 1nudA1 VAL 39 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 1nudA1 VAL 39 HG23 -0.19 -0.00 -0.06 -0.04 0.95 0.66 1nudA1 LEU 40 H -0.12 0.56 0.31 -0.55 8.37 8.58 1nudA1 LEU 40 HA -0.07 0.30 1.03 -0.75 4.35 4.85 1nudA1 LEU 40 HB2 -0.06 -0.02 0.22 -0.04 1.64 1.74 1nudA1 LEU 40 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 1nudA1 LEU 40 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 1nudA1 LEU 40 HD13 -0.07 0.05 -0.23 -0.04 0.93 0.64 1nudA1 LEU 40 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1nudA1 MET 41 H -0.05 0.74 0.31 -0.55 8.47 8.91 1nudA1 MET 41 HA -0.09 0.25 1.15 -0.75 4.52 5.08 1nudA1 MET 41 HB2 -0.03 0.00 -0.07 -0.04 2.15 2.01 1nudA1 MET 41 HB3 -0.01 -0.04 0.21 -0.04 2.03 2.14 1nudA1 MET 41 HG2 -0.04 -0.04 -0.14 -0.04 2.63 2.38 1nudA1 MET 41 HG3 -0.07 0.11 -0.00 -0.04 2.56 2.55 1nudA1 MET 41 HE3 -0.10 -0.01 -0.13 -0.04 2.10 1.81 1nudA1 ILE 42 H -0.05 0.35 0.14 -0.55 8.25 8.14 1nudA1 ILE 42 HA -0.02 0.11 0.65 -0.75 4.18 4.16 1nudA1 ILE 42 HB -0.02 -0.06 0.15 -0.04 1.89 1.91 1nudA1 ILE 42 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.32 1nudA1 ILE 42 HG13 -0.03 -0.04 -0.10 -0.04 1.21 1.00 1nudA1 ILE 42 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 1nudA1 ILE 42 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1nudA1 MET 43 H -0.02 0.95 0.43 -0.55 8.47 9.29 1nudA1 MET 43 HA -0.02 -0.00 0.89 -0.75 4.52 4.63 1nudA1 MET 43 HB2 -0.01 0.32 0.23 -0.04 2.15 2.64 1nudA1 MET 43 HB3 -0.02 -0.12 0.17 -0.04 2.03 2.02 1nudA1 MET 43 HG2 -0.02 0.17 0.12 -0.04 2.63 2.86 1nudA1 MET 43 HG3 -0.01 -0.06 -0.03 -0.04 2.56 2.42 1nudA1 MET 43 HE3 -0.04 -0.01 -0.28 -0.04 2.10 1.73 1nudA1 ASN 44 H -0.02 0.52 0.30 -0.55 8.53 8.79 1nudA1 ASN 44 HA -0.01 0.06 0.43 -0.75 4.76 4.48 1nudA1 ASN 44 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 1nudA1 ASN 44 HB3 -0.01 0.00 0.03 -0.04 2.79 2.76 1nudA1 ASN 44 HD21 -0.01 0.22 -0.22 -0.04 7.03 6.98 1nudA1 ASN 44 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 1nudA1 LYS 45 H -0.01 0.08 -0.24 -0.55 8.42 7.69 1nudA1 LYS 45 HA -0.01 0.15 0.57 -0.75 4.32 4.27 1nudA1 LYS 45 HB2 -0.01 -0.11 0.13 -0.04 1.87 1.84 1nudA1 LYS 45 HB3 -0.01 0.10 -0.15 -0.04 1.79 1.70 1nudA1 LYS 45 HG2 -0.01 -0.14 -0.20 -0.04 1.46 1.07 1nudA1 LYS 45 HG3 -0.01 0.05 -0.25 -0.04 1.46 1.21 1nudA1 LYS 45 HD2 -0.01 0.08 -0.13 -0.04 1.69 1.59 1nudA1 LYS 45 HD3 -0.01 -0.05 -0.24 -0.04 1.68 1.34 1nudA1 LYS 45 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1nudA1 LYS 45 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1nudA1 GLY 46 H -0.00 0.12 0.08 -0.55 8.43 8.08 1nudA1 GLY 46 HA2 -0.01 0.17 0.63 -0.51 4.01 4.29 1nudA1 GLY 46 HA3 -0.00 0.04 0.26 -0.51 4.01 3.80 1nudA1 LEU 47 H -0.00 0.14 0.10 -0.55 8.37 8.07 1nudA1 LEU 47 HA 0.00 0.05 0.48 -0.75 4.35 4.13 1nudA1 LEU 47 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 1nudA1 LEU 47 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 1nudA1 LEU 47 HG 0.01 0.14 -0.18 -0.04 1.64 1.57 1nudA1 LEU 47 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1nudA1 LEU 47 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1nudA1 GLY 48 H 0.01 0.12 0.18 -0.55 8.43 8.19 1nudA1 GLY 48 HA2 0.00 0.18 0.78 -0.51 4.01 4.47 1nudA1 GLY 48 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 1nudA1 SER 49 H 0.00 0.18 0.18 -0.55 8.46 8.27 1nudA1 SER 49 HA 0.00 0.13 0.42 -0.75 4.49 4.29 1nudA1 SER 49 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1nudA1 SER 49 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1nudA1 ASN 50 H 0.01 -0.06 -0.41 -0.55 8.53 7.52 1nudA1 ASN 50 HA -0.00 0.27 0.86 -0.75 4.76 5.13 1nudA1 ASN 50 HB2 0.00 -0.04 -0.02 -0.04 2.88 2.78 1nudA1 ASN 50 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1nudA1 ASN 50 HD21 0.01 0.01 0.03 -0.04 7.03 7.05 1nudA1 ASN 50 HD22 0.02 -0.07 0.05 -0.04 7.74 7.69 1nudA1 GLU 51 H 0.01 0.47 -0.21 -0.55 8.60 8.32 1nudA1 GLU 51 HA 0.06 0.29 0.98 -0.75 4.29 4.86 1nudA1 GLU 51 HB2 0.02 -0.05 0.16 -0.04 2.09 2.18 1nudA1 GLU 51 HB3 0.04 0.06 0.17 -0.04 1.99 2.21 1nudA1 GLU 51 HG2 0.03 -0.03 0.18 -0.04 2.34 2.48 1nudA1 GLU 51 HG3 0.02 -0.16 -0.07 -0.04 2.34 2.08 1nudA1 ARG 52 H 0.13 0.49 0.38 -0.55 8.46 8.91 1nudA1 ARG 52 HA 0.02 0.16 0.81 -0.75 4.34 4.57 1nudA1 ARG 52 HB2 -0.10 0.12 -0.24 -0.04 1.90 1.64 1nudA1 ARG 52 HB3 -0.09 -0.05 0.02 -0.04 1.80 1.63 1nudA1 ARG 52 HG2 -0.07 -0.04 -0.29 -0.04 1.67 1.23 1nudA1 ARG 52 HG3 -0.05 0.00 0.03 -0.04 1.67 1.61 1nudA1 ARG 52 HD2 -0.20 0.04 -0.06 -0.04 3.22 2.96 1nudA1 ARG 52 HD3 -0.63 -0.02 -0.09 -0.04 3.22 2.43 1nudA1 LEU 53 H 0.04 0.24 0.20 -0.55 8.37 8.29 1nudA1 LEU 53 HA -0.01 0.30 1.11 -0.75 4.35 5.01 1nudA1 LEU 53 HB2 0.03 -0.04 0.17 -0.04 1.64 1.76 1nudA1 LEU 53 HB3 -0.20 0.03 -0.07 -0.04 1.64 1.36 1nudA1 LEU 53 HG 0.00 -0.03 -0.17 -0.04 1.64 1.40 1nudA1 LEU 53 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 1nudA1 LEU 53 HD23 -0.06 0.03 -0.16 -0.04 0.89 0.66 1nudA1 GLU 54 H -0.03 0.85 0.33 -0.55 8.60 9.20 1nudA1 GLU 54 HA 0.01 0.15 0.83 -0.75 4.29 4.53 1nudA1 GLU 54 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1nudA1 GLU 54 HB3 0.01 0.06 -0.14 -0.04 1.99 1.88 1nudA1 GLU 54 HG2 0.14 -0.08 -0.28 -0.04 2.34 2.08 1nudA1 GLU 54 HG3 0.32 0.00 -0.12 -0.04 2.34 2.50 1nudA1 PHE 55 H -0.08 0.86 0.30 -0.55 8.34 8.87 1nudA1 PHE 55 HA -0.22 0.16 0.86 -0.75 4.62 4.67 1nudA1 PHE 55 HB2 -1.31 0.09 0.12 -0.04 3.15 2.01 1nudA1 PHE 55 HB3 -0.74 -0.01 -0.05 -0.04 3.06 2.22 1nudA1 PHE 55 HD2 -0.07 0.07 -0.11 -0.04 7.28 7.13 1nudA1 PHE 55 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.13 1nudA1 PHE 55 HZ -0.06 -0.02 -0.15 -0.04 7.32 7.05 1nudA1 ILE 56 H -0.06 0.68 0.34 -0.55 8.25 8.65 1nudA1 ILE 56 HA -0.11 0.40 1.20 -0.75 4.18 4.92 1nudA1 ILE 56 HB -0.04 -0.12 0.03 -0.04 1.89 1.73 1nudA1 ILE 56 HG12 -0.05 0.04 -0.20 -0.04 1.49 1.24 1nudA1 ILE 56 HG13 -0.10 -0.04 -0.74 -0.04 1.21 0.29 1nudA1 ILE 56 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 1nudA1 ILE 56 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.58 1nudA1 VAL 57 H -0.07 0.63 0.36 -0.55 8.24 8.60 1nudA1 VAL 57 HA 0.08 0.44 1.20 -0.75 4.13 5.09 1nudA1 VAL 57 HB -0.08 0.03 -0.00 -0.04 2.12 2.03 1nudA1 VAL 57 HG13 0.26 -0.03 -0.19 -0.04 0.97 0.98 1nudA1 VAL 57 HG23 -1.18 0.01 -0.07 -0.04 0.95 -0.34 1nudA1 SER 58 H 0.09 0.33 0.40 -0.55 8.46 8.74 1nudA1 SER 58 HA 0.04 0.20 0.82 -0.75 4.49 4.80 1nudA1 SER 58 HB2 -0.02 0.07 0.13 -0.04 3.95 4.08 1nudA1 SER 58 HB3 -0.00 -0.03 -0.15 -0.04 3.93 3.70 1nudA1 THR 59 H -0.10 0.70 0.40 -0.55 8.28 8.73 1nudA1 THR 59 HA -0.35 0.15 0.97 -0.75 4.39 4.41 1nudA1 THR 59 HB -1.84 -0.05 -0.22 -0.04 4.32 2.17 1nudA1 THR 59 HG23 -0.19 0.02 -0.08 -0.04 1.22 0.93 1nudA1 GLY 60 H -0.17 0.16 0.16 -0.55 8.43 8.03 1nudA1 GLY 60 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1nudA1 GLY 60 HA3 -0.01 0.08 0.45 -0.51 4.01 4.01 1nudA1 PRO 61 HA -0.24 0.11 0.45 -0.51 4.44 4.25 1nudA1 PRO 61 HB2 -0.73 0.01 0.05 -0.04 2.28 1.57 1nudA1 PRO 61 HB3 -0.15 0.04 0.10 -0.04 2.02 1.97 1nudA1 PRO 61 HG2 -0.13 -0.02 -0.10 -0.04 2.03 1.74 1nudA1 PRO 61 HG3 -0.03 0.06 0.04 -0.04 2.03 2.05 1nudA1 PRO 61 HD2 0.14 0.13 0.20 -0.04 3.68 4.11 1nudA1 PRO 61 HD3 0.17 0.14 0.15 -0.04 3.65 4.07 1nudA1 TYR 62 H -0.04 0.12 -0.48 -0.55 8.29 7.35 1nudA1 TYR 62 HA -0.02 0.20 0.65 -0.75 4.56 4.64 1nudA1 TYR 62 HB2 -0.03 -0.06 0.03 -0.04 3.06 2.95 1nudA1 TYR 62 HB3 -0.02 -0.02 0.07 -0.04 2.98 2.97 1nudA1 TYR 62 HD2 -0.05 -0.04 -0.07 -0.04 7.15 6.94 1nudA1 TYR 62 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1nudA1 PRO 63 HA 0.02 0.12 0.23 -0.51 4.44 4.30 1nudA1 PRO 63 HB2 0.01 -0.06 0.05 -0.04 2.28 2.23 1nudA1 PRO 63 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1nudA1 PRO 63 HG2 -0.04 -0.04 -0.06 -0.04 2.03 1.86 1nudA1 PRO 63 HG3 -0.05 0.20 -0.05 -0.04 2.03 2.09 1nudA1 PRO 63 HD2 -0.02 0.04 -0.11 -0.04 3.68 3.56 1nudA1 PRO 63 HD3 -0.07 0.23 -0.30 -0.04 3.65 3.47 1nudA1 SER 64 H 0.05 0.14 0.09 -0.55 8.46 8.19 1nudA1 SER 64 HA 0.04 0.16 0.89 -0.75 4.49 4.83 1nudA1 SER 64 HB2 0.05 0.22 0.01 -0.04 3.95 4.19 1nudA1 SER 64 HB3 0.05 -0.02 0.14 -0.04 3.93 4.06 1nudA1 GLU 65 H 0.04 0.22 0.10 -0.55 8.60 8.41 1nudA1 GLU 65 HA 0.06 0.39 0.48 -0.75 4.29 4.47 1nudA1 GLU 65 HB2 0.05 0.03 -0.01 -0.04 2.09 2.12 1nudA1 GLU 65 HB3 0.06 0.06 0.04 -0.04 1.99 2.11 1nudA1 GLU 65 HG2 0.04 -0.08 0.13 -0.04 2.34 2.39 1nudA1 GLU 65 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1nudA1 SER 66 H 0.04 0.08 -0.03 -0.55 8.46 8.00 1nudA1 SER 66 HA 0.05 0.16 0.49 -0.75 4.49 4.44 1nudA1 SER 66 HB2 0.03 0.05 0.11 -0.04 3.95 4.11 1nudA1 SER 66 HB3 0.03 0.00 0.09 -0.04 3.93 4.02 1nudA1 ALA 67 H 0.05 0.10 -0.66 -0.55 8.40 7.35 1nudA1 ALA 67 HA 0.04 0.21 0.78 -0.75 4.34 4.62 1nudA1 ALA 67 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1nudA1 MET 68 H 0.09 0.35 -0.26 -0.55 8.47 8.11 1nudA1 MET 68 HA 0.16 0.09 0.39 -0.75 4.52 4.41 1nudA1 MET 68 HB2 0.11 0.25 -0.14 -0.04 2.15 2.33 1nudA1 MET 68 HB3 0.19 -0.02 0.24 -0.04 2.03 2.40 1nudA1 MET 68 HG2 0.16 -0.06 0.06 -0.04 2.63 2.75 1nudA1 MET 68 HG3 0.10 -0.01 -0.11 -0.04 2.56 2.50 1nudA1 MET 68 HE3 0.12 -0.03 -0.25 -0.04 2.10 1.90 1nudA1 THR 69 H 0.08 0.12 -0.44 -0.55 8.28 7.50 1nudA1 THR 69 HA 0.11 0.23 0.64 -0.75 4.39 4.62 1nudA1 THR 69 HB 0.02 0.14 0.11 -0.04 4.32 4.54 1nudA1 THR 69 HG23 0.05 0.10 -0.16 -0.04 1.22 1.17 1nudA1 LYS 70 H 0.09 0.29 -0.24 -0.55 8.42 8.00 1nudA1 LYS 70 HA 0.01 0.25 0.76 -0.75 4.32 4.59 1nudA1 LYS 70 HB2 0.02 -0.07 -0.40 -0.04 1.87 1.39 1nudA1 LYS 70 HB3 0.04 -0.20 -0.67 -0.04 1.79 0.91 1nudA1 LYS 70 HG2 0.01 -0.06 -0.34 -0.04 1.46 1.04 1nudA1 LYS 70 HG3 -0.00 0.14 -0.03 -0.04 1.46 1.53 1nudA1 LYS 70 HD2 0.01 0.09 -0.17 -0.04 1.69 1.58 1nudA1 LYS 70 HD3 0.02 -0.11 -0.21 -0.04 1.68 1.34 1nudA1 LYS 70 HE2 0.01 -0.04 -0.16 -0.04 2.99 2.76 1nudA1 LYS 70 HE3 0.00 0.02 -0.15 -0.04 2.99 2.83 1nudA1 ALA 71 H -0.09 0.77 0.31 -0.55 8.40 8.85 1nudA1 ALA 71 HA 0.04 0.08 0.74 -0.75 4.34 4.45 1nudA1 ALA 71 HB3 -0.35 0.02 -0.07 -0.04 1.41 0.97 1nudA1 VAL 72 H 0.14 0.23 0.12 -0.55 8.24 8.18 1nudA1 VAL 72 HA -0.04 0.47 1.11 -0.75 4.13 4.92 1nudA1 VAL 72 HB 0.07 -0.05 0.12 -0.04 2.12 2.23 1nudA1 VAL 72 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.73 1nudA1 VAL 72 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 1nudA1 PHE 73 H -0.46 0.53 0.23 -0.55 8.34 8.09 1nudA1 PHE 73 HA 0.10 0.24 1.03 -0.75 4.62 5.23 1nudA1 PHE 73 HB2 0.13 0.04 -0.02 -0.04 3.15 3.26 1nudA1 PHE 73 HB3 0.16 0.13 -0.20 -0.04 3.06 3.11 1nudA1 PHE 73 HD2 0.08 -0.05 -0.34 -0.04 7.28 6.92 1nudA1 PHE 73 HE2 -0.22 0.01 -0.23 -0.04 7.38 6.90 1nudA1 PHE 73 HZ 0.21 0.00 -0.18 -0.04 7.32 7.31 1nudA1 PRO 74 HA 0.11 0.21 0.75 -0.51 4.44 4.99 1nudA1 PRO 74 HB2 0.08 0.00 -0.06 -0.04 2.28 2.26 1nudA1 PRO 74 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1nudA1 PRO 74 HG2 0.06 0.04 0.05 -0.04 2.03 2.13 1nudA1 PRO 74 HG3 0.05 0.03 -0.01 -0.04 2.03 2.06 1nudA1 PRO 74 HD2 0.17 0.10 0.23 -0.04 3.68 4.14 1nudA1 PRO 74 HD3 0.17 0.22 0.27 -0.04 3.65 4.28 1nudA1 LEU 75 H 0.13 0.35 0.32 -0.55 8.37 8.62 1nudA1 LEU 75 HA 0.16 0.15 0.66 -0.75 4.35 4.57 1nudA1 LEU 75 HB2 0.33 -0.02 0.07 -0.04 1.64 1.98 1nudA1 LEU 75 HB3 0.12 -0.07 0.27 -0.04 1.64 1.92 1nudA1 LEU 75 HG 0.07 0.04 -0.17 -0.04 1.64 1.55 1nudA1 LEU 75 HD13 0.08 0.02 -0.30 -0.04 0.93 0.69 1nudA1 LEU 75 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1nudA1 SER 76 H 0.07 0.67 0.36 -0.55 8.46 9.02 1nudA1 SER 76 HA 0.04 0.19 0.91 -0.75 4.49 4.88 1nudA1 SER 76 HB2 0.04 0.23 0.05 -0.04 3.95 4.23 1nudA1 SER 76 HB3 0.03 -0.28 0.19 -0.04 3.93 3.83 1nudA1 ASN 77 H 0.02 0.01 0.22 -0.55 8.53 8.23 1nudA1 ASN 77 HA 0.01 0.23 0.87 -0.75 4.76 5.11 1nudA1 ASN 77 HB2 0.01 -0.07 0.12 -0.04 2.88 2.91 1nudA1 ASN 77 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 1nudA1 ASN 77 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1nudA1 ASN 77 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 1nudA1 GLY 78 H 0.01 -0.14 0.11 -0.55 8.43 7.87 1nudA1 GLY 78 HA2 0.00 0.22 0.76 -0.51 4.01 4.48 1nudA1 GLY 78 HA3 0.01 0.00 0.33 -0.51 4.01 3.84 1nudA1 SER 79 H -0.00 0.19 0.13 -0.55 8.46 8.24 1nudA1 SER 79 HA -0.00 0.21 0.80 -0.75 4.49 4.75 1nudA1 SER 79 HB2 -0.02 0.05 -0.23 -0.04 3.95 3.70 1nudA1 SER 79 HB3 -0.02 -0.05 -0.05 -0.04 3.93 3.77 1nudA1 SER 80 H -0.00 0.28 0.03 -0.55 8.46 8.21 1nudA1 SER 80 HA 0.01 0.08 0.91 -0.75 4.49 4.73 1nudA1 SER 80 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 1nudA1 SER 80 HB3 0.04 0.11 -0.03 -0.04 3.93 4.01 1nudA1 GLY 81 H -0.00 0.05 0.07 -0.55 8.43 8.01 1nudA1 GLY 81 HA2 -0.04 0.00 0.28 -0.51 4.01 3.75 1nudA1 GLY 81 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 1nudA1 GLY 82 H -0.08 -0.00 0.10 -0.55 8.43 7.90 1nudA1 GLY 82 HA2 -0.15 -0.15 0.27 -0.51 4.01 3.48 1nudA1 GLY 82 HA3 -0.01 0.10 0.57 -0.51 4.01 4.17 1nudA1 TRP 83 H 0.15 0.03 0.14 -0.55 7.97 7.76 1nudA1 TRP 83 HA -0.39 0.42 0.67 -0.75 4.62 4.56 1nudA1 TRP 83 HB2 -0.21 -0.05 0.05 -0.04 3.23 2.99 1nudA1 TRP 83 HB3 -1.38 -0.02 -0.03 -0.04 3.23 1.75 1nudA1 TRP 83 HD1 0.02 -0.01 0.07 -0.04 7.22 7.26 1nudA1 TRP 83 HE1 0.08 0.13 -0.01 -0.04 10.20 10.35 1nudA1 TRP 83 HE3 -0.32 0.04 -0.12 -0.04 7.59 7.15 1nudA1 TRP 83 HZ2 -0.18 0.12 -0.10 -0.04 7.44 7.25 1nudA1 TRP 83 HZ3 0.15 -0.02 -0.20 -0.04 7.13 7.02 1nudA1 TRP 83 HH2 -0.16 0.03 -0.16 -0.04 7.19 6.86 1nudA1 SER 84 H -0.53 0.37 0.34 -0.55 8.46 8.09 1nudA1 SER 84 HA 0.04 0.01 0.43 -0.75 4.49 4.22 1nudA1 SER 84 HB2 0.02 -0.09 0.08 -0.04 3.95 3.92 1nudA1 SER 84 HB3 -0.02 0.32 -0.02 -0.04 3.93 4.17 1nudA1 ALA 85 H 0.25 0.38 0.20 -0.55 8.40 8.69 1nudA1 ALA 85 HA -0.08 0.26 0.97 -0.75 4.34 4.73 1nudA1 ALA 85 HB3 -0.07 0.00 -0.10 -0.04 1.41 1.20 1nudA1 VAL 86 H -0.09 0.56 0.25 -0.55 8.24 8.41 1nudA1 VAL 86 HA 0.01 0.25 1.07 -0.75 4.13 4.70 1nudA1 VAL 86 HB -0.04 -0.10 0.07 -0.04 2.12 2.01 1nudA1 VAL 86 HG13 -0.01 -0.03 -0.41 -0.04 0.97 0.48 1nudA1 VAL 86 HG23 -0.02 0.07 -0.29 -0.04 0.95 0.67 1nudA1 LEU 87 H 0.01 0.81 0.23 -0.55 8.37 8.88 1nudA1 LEU 87 HA -0.01 0.03 0.59 -0.75 4.35 4.21 1nudA1 LEU 87 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 1nudA1 LEU 87 HB3 0.01 0.06 0.15 -0.04 1.64 1.82 1nudA1 LEU 87 HG 0.00 -0.02 -0.26 -0.04 1.64 1.31 1nudA1 LEU 87 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1nudA1 LEU 87 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1nudA1 GLN 88 H -0.03 0.43 0.49 -0.55 8.47 8.81 1nudA1 GLN 88 HA -0.02 0.09 0.55 -0.75 4.36 4.23 1nudA1 GLN 88 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 1nudA1 GLN 88 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.92 1nudA1 GLN 88 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.31 1nudA1 GLN 88 HG3 -0.04 0.11 0.11 -0.04 2.39 2.52 1nudA1 GLN 88 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.83 1nudA1 GLN 88 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 1nudA1 ALA 89 H -0.02 0.41 0.21 -0.55 8.40 8.45 1nudA1 ALA 89 HA -0.01 0.14 0.59 -0.75 4.34 4.30 1nudA1 ALA 89 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 1nudA1 SER 90 H -0.01 0.25 0.11 -0.55 8.46 8.26 1nudA1 SER 90 HA -0.01 0.21 0.98 -0.75 4.49 4.92 1nudA1 SER 90 HB2 -0.00 0.01 -0.08 -0.04 3.95 3.84 1nudA1 SER 90 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 1nudA1 ASN 91 H -0.02 0.64 0.15 -0.55 8.53 8.76 1nudA1 ASN 91 HA -0.01 0.12 0.88 -0.75 4.76 5.00 1nudA1 ASN 91 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.84 1nudA1 ASN 91 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.73 1nudA1 ASN 91 HD21 -0.02 0.02 -0.15 -0.04 7.03 6.83 1nudA1 ASN 91 HD22 -0.02 -0.00 -0.14 -0.04 7.74 7.53 1nudA1 GLY 92 H -0.01 0.14 0.12 -0.55 8.43 8.14 1nudA1 GLY 92 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 1nudA1 GLY 92 HA3 -0.01 0.01 0.49 -0.51 4.01 4.00 1nudA1 ASN 93 H -0.01 0.12 0.19 -0.55 8.53 8.28 1nudA1 ASN 93 HA -0.01 0.19 0.69 -0.75 4.76 4.88 1nudA1 ASN 93 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.83 1nudA1 ASN 93 HB3 -0.01 0.18 0.08 -0.04 2.79 2.99 1nudA1 ASN 93 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.86 1nudA1 ASN 93 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 1nudA1 THR 94 H -0.01 0.33 0.01 -0.55 8.28 8.06 1nudA1 THR 94 HA -0.02 0.09 0.64 -0.75 4.39 4.35 1nudA1 THR 94 HB -0.02 0.15 0.14 -0.04 4.32 4.55 1nudA1 THR 94 HG23 -0.03 -0.03 -0.28 -0.04 1.22 0.83 1nudA1 LEU 95 H -0.02 0.63 0.27 -0.55 8.37 8.69 1nudA1 LEU 95 HA -0.01 0.19 1.03 -0.75 4.35 4.81 1nudA1 LEU 95 HB2 0.00 -0.05 0.22 -0.04 1.64 1.77 1nudA1 LEU 95 HB3 0.01 0.01 -0.00 -0.04 1.64 1.61 1nudA1 LEU 95 HG -0.01 0.15 0.00 -0.04 1.64 1.75 1nudA1 LEU 95 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1nudA1 LEU 95 HD23 -0.00 0.00 -0.14 -0.04 0.89 0.71 1nudA1 THR 96 H -0.02 0.78 0.32 -0.55 8.28 8.81 1nudA1 THR 96 HA -0.05 0.19 0.90 -0.75 4.39 4.67 1nudA1 THR 96 HB -0.04 -0.08 0.28 -0.04 4.32 4.44 1nudA1 THR 96 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 1nudA1 ILE 97 H -0.07 0.61 0.31 -0.55 8.25 8.54 1nudA1 ILE 97 HA -0.06 0.27 1.11 -0.75 4.18 4.74 1nudA1 ILE 97 HB -0.11 -0.01 0.02 -0.04 1.89 1.75 1nudA1 ILE 97 HG12 0.02 0.03 -0.27 -0.04 1.49 1.22 1nudA1 ILE 97 HG13 -0.01 -0.08 -0.51 -0.04 1.21 0.57 1nudA1 ILE 97 HG23 -0.20 -0.00 -0.31 -0.04 0.93 0.37 1nudA1 ILE 97 HD13 0.18 -0.00 -0.13 -0.04 0.88 0.89 1nudA1 SER 98 H -0.10 0.66 0.37 -0.55 8.46 8.85 1nudA1 SER 98 HA -0.17 0.17 0.95 -0.75 4.49 4.69 1nudA1 SER 98 HB2 -0.06 -0.03 0.02 -0.04 3.95 3.83 1nudA1 SER 98 HB3 -0.08 -0.00 0.17 -0.04 3.93 3.98 1nudA1 ILE 99 H -0.54 0.64 0.36 -0.55 8.25 8.15 1nudA1 ILE 99 HA -0.24 0.32 1.17 -0.75 4.18 4.67 1nudA1 ILE 99 HB -1.42 0.02 0.06 -0.04 1.89 0.52 1nudA1 ILE 99 HG12 -0.43 -0.01 -0.13 -0.04 1.49 0.88 1nudA1 ILE 99 HG13 -0.49 -0.04 -0.21 -0.04 1.21 0.44 1nudA1 ILE 99 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 1nudA1 ILE 99 HD13 -0.29 -0.01 -0.14 -0.04 0.88 0.40 1nudA1 SER 100 H -0.20 0.62 0.36 -0.55 8.46 8.69 1nudA1 SER 100 HA -0.08 0.21 0.74 -0.75 4.49 4.60 1nudA1 SER 100 HB2 -0.13 0.03 -0.16 -0.04 3.95 3.65 1nudA1 SER 100 HB3 -0.11 -0.06 -0.30 -0.04 3.93 3.43 1nudA1 SER 101 H -0.27 0.20 0.04 -0.55 8.46 7.89 1nudA1 SER 101 HA -1.54 0.16 0.72 -0.75 4.49 3.08 1nudA1 SER 101 HB2 -1.57 0.12 0.06 -0.04 3.95 2.51 1nudA1 SER 101 HB3 -1.41 0.03 -0.08 -0.04 3.93 2.44 1nudA1 PRO 102 HA -0.21 0.12 0.68 -0.51 4.44 4.52 1nudA1 PRO 102 HB2 -0.09 -0.01 0.02 -0.04 2.28 2.17 1nudA1 PRO 102 HB3 -0.17 -0.04 0.13 -0.04 2.02 1.91 1nudA1 PRO 102 HG2 -0.18 0.02 0.08 -0.04 2.03 1.90 1nudA1 PRO 102 HG3 -0.08 0.13 0.06 -0.04 2.03 2.10 1nudA1 PRO 102 HD2 -1.80 0.16 0.18 -0.04 3.68 2.18 1nudA1 PRO 102 HD3 -1.50 0.11 0.03 -0.04 3.65 2.25 1nudA1 ALA 103 H -0.08 0.18 0.17 -0.55 8.40 8.11 1nudA1 ALA 103 HA -0.02 0.10 0.15 -0.75 4.34 3.81 1nudA1 ALA 103 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1nudA1 SER 104 H -0.03 -0.11 -0.75 -0.55 8.46 7.02 1nudA1 SER 104 HA 0.07 0.27 0.89 -0.75 4.49 4.97 1nudA1 SER 104 HB2 0.06 0.05 0.16 -0.04 3.95 4.17 1nudA1 SER 104 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1nudA1 ALA 105 H -0.02 0.38 -0.15 -0.55 8.40 8.06 1nudA1 ALA 105 HA 0.18 0.12 0.56 -0.75 4.34 4.45 1nudA1 ALA 105 HB3 0.10 -0.03 0.06 -0.04 1.41 1.50 1nudA1 PRO 106 HA 0.06 -0.01 0.13 -0.51 4.44 4.11 1nudA1 PRO 106 HB2 0.12 0.01 -0.05 -0.04 2.28 2.32 1nudA1 PRO 106 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 1nudA1 PRO 106 HG2 0.14 0.02 -0.07 -0.04 2.03 2.08 1nudA1 PRO 106 HG3 0.11 0.07 0.03 -0.04 2.03 2.19 1nudA1 PRO 106 HD2 0.41 0.08 0.19 -0.04 3.68 4.31 1nudA1 PRO 106 HD3 0.25 0.07 0.27 -0.04 3.65 4.20 1nudA1 ILE 107 H -0.12 0.49 0.12 -0.55 8.25 8.19 1nudA1 ILE 107 HA 0.01 0.07 0.39 -0.75 4.18 3.89 1nudA1 ILE 107 HB -0.20 0.08 0.31 -0.04 1.89 2.04 1nudA1 ILE 107 HG12 -0.20 0.23 0.16 -0.04 1.49 1.64 1nudA1 ILE 107 HG13 -0.06 -0.05 -0.24 -0.04 1.21 0.82 1nudA1 ILE 107 HG23 -1.21 0.01 -0.07 -0.04 0.93 -0.38 1nudA1 ILE 107 HD13 -0.00 -0.03 0.05 -0.04 0.88 0.85 1nudA1 GLY 108 H 0.04 0.73 0.41 -0.55 8.43 9.07 1nudA1 GLY 108 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 1nudA1 GLY 108 HA3 -0.07 0.22 0.97 -0.51 4.01 4.63 1nudA1 ARG 109 H -0.12 0.12 0.20 -0.55 8.46 8.12 1nudA1 ARG 109 HA -0.09 0.07 0.79 -0.75 4.34 4.35 1nudA1 ARG 109 HB2 -0.13 -0.02 0.18 -0.04 1.90 1.89 1nudA1 ARG 109 HB3 -0.13 0.05 0.02 -0.04 1.80 1.70 1nudA1 ARG 109 HG2 -0.09 -0.02 -0.01 -0.04 1.67 1.51 1nudA1 ARG 109 HG3 -0.08 -0.03 0.02 -0.04 1.67 1.54 1nudA1 ARG 109 HD2 -0.08 0.03 -0.00 -0.04 3.22 3.13 1nudA1 ARG 109 HD3 -0.08 -0.00 -0.02 -0.04 3.22 3.08 1nudA1 TYR 110 H -0.25 0.56 0.45 -0.55 8.29 8.49 1nudA1 TYR 110 HA -0.23 0.38 1.19 -0.75 4.56 5.14 1nudA1 TYR 110 HB2 -1.51 0.03 0.04 -0.04 3.06 1.58 1nudA1 TYR 110 HB3 -0.60 -0.11 0.04 -0.04 2.98 2.28 1nudA1 TYR 110 HD2 -0.13 -0.04 -0.23 -0.04 7.15 6.72 1nudA1 TYR 110 HE2 0.10 0.06 -0.25 -0.04 6.85 6.72 1nudA1 THR 111 H -0.02 0.41 0.41 -0.55 8.28 8.53 1nudA1 THR 111 HA -0.05 0.18 1.11 -0.75 4.39 4.87 1nudA1 THR 111 HB -0.03 0.02 0.14 -0.04 4.32 4.41 1nudA1 THR 111 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1nudA1 MET 112 H 0.17 0.79 0.37 -0.55 8.47 9.25 1nudA1 MET 112 HA 0.22 0.39 1.27 -0.75 4.52 5.64 1nudA1 MET 112 HB2 0.68 -0.02 -0.12 -0.04 2.15 2.65 1nudA1 MET 112 HB3 0.65 -0.09 -0.02 -0.04 2.03 2.53 1nudA1 MET 112 HG2 0.39 0.02 -0.21 -0.04 2.63 2.79 1nudA1 MET 112 HG3 0.41 0.03 -0.08 -0.04 2.56 2.88 1nudA1 MET 112 HE3 0.61 0.00 -0.17 -0.04 2.10 2.50 1nudA1 ALA 113 H 0.10 0.89 0.47 -0.55 8.40 9.31 1nudA1 ALA 113 HA 0.06 0.06 1.13 -0.75 4.34 4.84 1nudA1 ALA 113 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 1nudA1 LEU 114 H -0.06 0.60 0.35 -0.55 8.37 8.72 1nudA1 LEU 114 HA -0.32 0.27 1.06 -0.75 4.35 4.61 1nudA1 LEU 114 HB2 -0.27 -0.00 -0.13 -0.04 1.64 1.20 1nudA1 LEU 114 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.48 1nudA1 LEU 114 HG -0.24 -0.01 -0.39 -0.04 1.64 0.97 1nudA1 LEU 114 HD13 -0.86 0.04 -0.15 -0.04 0.93 -0.08 1nudA1 LEU 114 HD23 -0.20 -0.02 -0.17 -0.04 0.89 0.46 1nudA1 GLN 115 H -0.20 0.75 0.32 -0.55 8.47 8.79 1nudA1 GLN 115 HA -0.13 0.30 1.06 -0.75 4.36 4.84 1nudA1 GLN 115 HB2 -0.07 -0.01 -0.02 -0.04 2.15 2.01 1nudA1 GLN 115 HB3 -0.01 -0.11 0.18 -0.04 2.02 2.04 1nudA1 GLN 115 HG2 -0.29 0.04 -0.11 -0.04 2.40 2.00 1nudA1 GLN 115 HG3 -0.13 0.02 -0.03 -0.04 2.39 2.20 1nudA1 GLN 115 HE21 0.09 -0.02 -0.09 -0.04 6.97 6.91 1nudA1 GLN 115 HE22 -0.11 0.02 -0.10 -0.04 7.69 7.45 1nudA1 ILE 116 H -0.15 0.55 0.21 -0.55 8.25 8.30 1nudA1 ILE 116 HA -0.02 0.27 1.20 -0.75 4.18 4.88 1nudA1 ILE 116 HB -0.09 -0.03 0.06 -0.04 1.89 1.78 1nudA1 ILE 116 HG12 -0.10 0.02 -0.22 -0.04 1.49 1.15 1nudA1 ILE 116 HG13 -0.12 -0.06 -0.40 -0.04 1.21 0.59 1nudA1 ILE 116 HG23 -0.03 0.01 -0.30 -0.04 0.93 0.58 1nudA1 ILE 116 HD13 -0.07 -0.00 -0.23 -0.04 0.88 0.54 1nudA1 PHE 117 H 0.21 0.99 0.42 -0.55 8.34 9.41 1nudA1 PHE 117 HA -0.03 0.28 0.93 -0.75 4.62 5.05 1nudA1 PHE 117 HB2 -0.02 -0.10 0.31 -0.04 3.15 3.30 1nudA1 PHE 117 HB3 -0.02 0.03 0.07 -0.04 3.06 3.10 1nudA1 PHE 117 HD2 -0.03 0.05 -0.13 -0.04 7.28 7.13 1nudA1 PHE 117 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.19 1nudA1 PHE 117 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.17 1nudA1 SER 118 H -0.01 0.58 0.19 -0.55 8.46 8.67 1nudA1 SER 118 HA 0.05 0.12 0.85 -0.75 4.49 4.74 1nudA1 SER 118 HB2 0.01 0.05 -0.15 -0.04 3.95 3.82 1nudA1 SER 118 HB3 -0.01 0.08 -0.05 -0.04 3.93 3.91 1nudA1 GLN 119 H 0.02 0.16 0.13 -0.55 8.47 8.23 1nudA1 GLN 119 HA 0.01 0.04 0.35 -0.75 4.36 4.01 1nudA1 GLN 119 HB2 -0.00 0.04 -0.00 -0.04 2.15 2.14 1nudA1 GLN 119 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1nudA1 GLN 119 HG2 0.00 0.02 0.05 -0.04 2.40 2.43 1nudA1 GLN 119 HG3 0.00 -0.16 -0.05 -0.04 2.39 2.14 1nudA1 GLN 119 HE21 -0.00 0.21 -0.14 -0.04 6.97 7.00 1nudA1 GLN 119 HE22 -0.00 -0.11 -0.03 -0.04 7.69 7.51 1nudA1 GLY 120 H 0.03 0.08 -0.22 -0.55 8.43 7.77 1nudA1 GLY 120 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1nudA1 GLY 120 HA3 0.01 0.08 0.46 -0.51 4.01 4.05 1nudA1 GLY 121 H -0.01 0.57 -0.36 -0.55 8.43 8.09 1nudA1 GLY 121 HA2 -0.04 0.18 0.92 -0.51 4.01 4.56 1nudA1 GLY 121 HA3 -0.04 -0.00 0.32 -0.51 4.01 3.77 1nudA1 ILE 122 H -0.11 0.22 0.18 -0.55 8.25 7.99 1nudA1 ILE 122 HA -0.34 0.33 1.04 -0.75 4.18 4.45 1nudA1 ILE 122 HB -0.23 -0.04 0.08 -0.04 1.89 1.66 1nudA1 ILE 122 HG12 -0.67 0.07 -0.19 -0.04 1.49 0.66 1nudA1 ILE 122 HG13 -0.18 -0.09 -0.42 -0.04 1.21 0.49 1nudA1 ILE 122 HG23 -0.65 0.01 -0.14 -0.04 0.93 0.12 1nudA1 ILE 122 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1nudA1 SER 123 H -0.20 0.52 0.35 -0.55 8.46 8.58 1nudA1 SER 123 HA -0.10 0.21 1.00 -0.75 4.49 4.85 1nudA1 SER 123 HB2 -0.07 0.00 0.15 -0.04 3.95 3.99 1nudA1 SER 123 HB3 -0.08 0.00 -0.03 -0.04 3.93 3.78 1nudA1 SER 124 H -0.07 0.29 0.26 -0.55 8.46 8.39 1nudA1 SER 124 HA -0.09 0.39 1.02 -0.75 4.49 5.06 1nudA1 SER 124 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 1nudA1 SER 124 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.79 1nudA1 VAL 125 H -0.06 0.52 0.34 -0.55 8.24 8.49 1nudA1 VAL 125 HA -0.02 0.12 0.80 -0.75 4.13 4.27 1nudA1 VAL 125 HB -0.03 0.04 -0.10 -0.04 2.12 1.99 1nudA1 VAL 125 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.80 1nudA1 VAL 125 HG23 0.00 0.06 -0.09 -0.04 0.95 0.88 1nudA1 LYS 126 H 0.01 0.15 0.16 -0.55 8.42 8.19 1nudA1 LYS 126 HA 0.05 0.05 0.65 -0.75 4.32 4.31 1nudA1 LYS 126 HB2 0.02 -0.00 0.12 -0.04 1.87 1.97 1nudA1 LYS 126 HB3 0.04 0.00 0.13 -0.04 1.79 1.93 1nudA1 LYS 126 HG2 0.08 -0.02 -0.02 -0.04 1.46 1.47 1nudA1 LYS 126 HG3 0.04 0.02 0.02 -0.04 1.46 1.51 1nudA1 LYS 126 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1nudA1 LYS 126 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1nudA1 LYS 126 HE2 0.04 -0.06 -0.09 -0.04 2.99 2.84 1nudA1 LYS 126 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1nudA1 LEU 127 H 0.16 0.81 0.63 -0.55 8.37 9.42 1nudA1 LEU 127 HA 0.17 0.14 0.82 -0.75 4.35 4.72 1nudA1 LEU 127 HB2 0.35 0.09 -0.13 -0.04 1.64 1.91 1nudA1 LEU 127 HB3 0.27 -0.07 -0.09 -0.04 1.64 1.70 1nudA1 LEU 127 HG 0.04 0.04 -0.17 -0.04 1.64 1.50 1nudA1 LEU 127 HD13 0.04 -0.01 -0.29 -0.04 0.93 0.64 1nudA1 LEU 127 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 1nudA1 GLY 128 H 0.26 0.39 0.33 -0.55 8.43 8.87 1nudA1 GLY 128 HA2 0.13 0.04 0.28 -0.51 4.01 3.95 1nudA1 GLY 128 HA3 0.30 0.13 0.70 -0.51 4.01 4.63 1nudA1 THR 129 H -0.28 0.24 0.25 -0.55 8.28 7.95 1nudA1 THR 129 HA -0.13 0.16 0.91 -0.75 4.39 4.57 1nudA1 THR 129 HB -0.16 0.13 0.16 -0.04 4.32 4.40 1nudA1 THR 129 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.08 1nudA1 PHE 130 H -0.50 0.48 0.26 -0.55 8.34 8.02 1nudA1 PHE 130 HA -0.23 0.02 0.79 -0.75 4.62 4.44 1nudA1 PHE 130 HB2 -0.24 0.19 0.03 -0.04 3.15 3.09 1nudA1 PHE 130 HB3 -0.39 -0.04 -0.17 -0.04 3.06 2.42 1nudA1 PHE 130 HD2 -0.10 0.06 -0.49 -0.04 7.28 6.71 1nudA1 PHE 130 HE2 0.05 0.01 -0.25 -0.04 7.38 7.14 1nudA1 PHE 130 HZ 0.02 0.01 -0.19 -0.04 7.32 7.12 1nudA1 ILE 131 H 0.04 0.73 0.38 -0.55 8.25 8.84 1nudA1 ILE 131 HA -0.01 0.13 0.89 -0.75 4.18 4.44 1nudA1 ILE 131 HB -0.04 -0.03 0.09 -0.04 1.89 1.87 1nudA1 ILE 131 HG12 -0.07 0.02 -0.08 -0.04 1.49 1.32 1nudA1 ILE 131 HG13 -0.07 -0.09 -0.11 -0.04 1.21 0.90 1nudA1 ILE 131 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 1nudA1 ILE 131 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 1nudA1 LEU 132 H 0.16 0.78 0.34 -0.55 8.37 9.11 1nudA1 LEU 132 HA 0.12 0.19 0.92 -0.75 4.35 4.83 1nudA1 LEU 132 HB2 0.31 -0.06 -0.14 -0.04 1.64 1.71 1nudA1 LEU 132 HB3 0.35 0.09 0.06 -0.04 1.64 2.09 1nudA1 LEU 132 HG 0.06 0.04 -0.19 -0.04 1.64 1.52 1nudA1 LEU 132 HD13 0.02 -0.02 -0.40 -0.04 0.93 0.50 1nudA1 LEU 132 HD23 0.06 0.02 -0.17 -0.04 0.89 0.76 1nudA1 LEU 133 H 0.08 0.52 0.43 -0.55 8.37 8.86 1nudA1 LEU 133 HA -0.05 0.11 1.07 -0.75 4.35 4.73 1nudA1 LEU 133 HB2 0.18 0.05 0.04 -0.04 1.64 1.87 1nudA1 LEU 133 HB3 0.19 0.18 0.14 -0.04 1.64 2.11 1nudA1 LEU 133 HG 0.05 -0.09 -0.30 -0.04 1.64 1.26 1nudA1 LEU 133 HD13 0.12 0.03 -0.06 -0.04 0.93 0.98 1nudA1 LEU 133 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1nudA1 PHE 134 H 0.20 0.60 0.37 -0.55 8.34 8.95 1nudA1 PHE 134 HA 0.13 0.02 0.56 -0.75 4.62 4.57 1nudA1 PHE 134 HB2 0.15 0.09 0.04 -0.04 3.15 3.38 1nudA1 PHE 134 HB3 0.14 -0.06 -0.00 -0.04 3.06 3.09 1nudA1 PHE 134 HD2 0.09 0.05 -0.05 -0.04 7.28 7.33 1nudA1 PHE 134 HE2 0.04 0.02 -0.15 -0.04 7.38 7.24 1nudA1 PHE 134 HZ 0.02 -0.06 -0.39 -0.04 7.32 6.86 1nudA1 ASN 135 H 0.36 0.05 0.12 -0.55 8.53 8.51 1nudA1 ASN 135 HA 0.45 0.33 1.01 -0.75 4.76 5.80 1nudA1 ASN 135 HB2 0.22 0.13 -0.13 -0.04 2.88 3.06 1nudA1 ASN 135 HB3 0.23 -0.08 0.25 -0.04 2.79 3.14 1nudA1 ASN 135 HD21 0.07 -0.04 -0.12 -0.04 7.03 6.89 1nudA1 ASN 135 HD22 0.10 0.41 -0.22 -0.04 7.74 7.99 1nudA1 PRO 136 HA 0.12 0.05 0.03 -0.51 4.44 4.13 1nudA1 PRO 136 HB2 -0.60 -0.02 -0.04 -0.04 2.28 1.58 1nudA1 PRO 136 HB3 -0.20 0.08 0.09 -0.04 2.02 1.95 1nudA1 PRO 136 HG2 0.01 0.02 -0.01 -0.04 2.03 2.02 1nudA1 PRO 136 HG3 0.11 0.22 0.09 -0.04 2.03 2.40 1nudA1 PRO 136 HD2 0.55 0.10 0.13 -0.04 3.68 4.42 1nudA1 PRO 136 HD3 0.37 0.29 -0.25 -0.04 3.65 4.02 1nudA1 TRP 137 H 0.62 0.06 -0.68 -0.55 7.97 7.43 1nudA1 TRP 137 HA 0.14 0.15 0.58 -0.75 4.62 4.74 1nudA1 TRP 137 HB2 0.10 0.03 -0.03 -0.04 3.23 3.29 1nudA1 TRP 137 HB3 0.07 -0.03 -0.03 -0.04 3.23 3.20 1nudA1 TRP 137 HD1 -0.15 -0.04 0.01 -0.04 7.22 6.99 1nudA1 TRP 137 HE1 -0.38 -0.07 -0.03 -0.04 10.20 9.68 1nudA1 TRP 137 HE3 0.11 -0.07 -0.03 -0.04 7.59 7.56 1nudA1 TRP 137 HZ2 -0.12 -0.08 -0.05 -0.04 7.44 7.16 1nudA1 TRP 137 HZ3 0.14 0.11 0.00 -0.04 7.13 7.35 1nudA1 TRP 137 HH2 0.08 0.03 -0.03 -0.04 7.19 7.23 1nudA1 LEU 138 H 0.36 0.45 -0.10 -0.55 8.37 8.54 1nudA1 LEU 138 HA 0.11 0.07 0.66 -0.75 4.35 4.44 1nudA1 LEU 138 HB2 0.17 0.10 0.15 -0.04 1.64 2.02 1nudA1 LEU 138 HB3 0.12 -0.12 0.19 -0.04 1.64 1.80 1nudA1 LEU 138 HG 0.04 0.09 0.02 -0.04 1.64 1.75 1nudA1 LEU 138 HD13 0.02 0.08 0.08 -0.04 0.93 1.07 1nudA1 LEU 138 HD23 -0.03 -0.11 0.02 -0.04 0.89 0.73 1nudA1 ASN 139 H -0.22 0.20 0.19 -0.55 8.53 8.16 1nudA1 ASN 139 HA -2.24 0.07 0.26 -0.75 4.76 2.10 1nudA1 ASN 139 HB2 -0.58 -0.00 0.09 -0.04 2.88 2.34 1nudA1 ASN 139 HB3 -0.61 0.04 0.13 -0.04 2.79 2.32 1nudA1 ASN 139 HD21 -0.09 -0.00 0.03 -0.04 7.03 6.92 1nudA1 ASN 139 HD22 -0.13 0.02 0.06 -0.04 7.74 7.65 1nudA1 VAL 140 H -0.10 0.00 -0.48 -0.55 8.24 7.11 1nudA1 VAL 140 HA -0.06 0.25 0.97 -0.75 4.13 4.54 1nudA1 VAL 140 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 1nudA1 VAL 140 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 1nudA1 VAL 140 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 1nudA1 ASP 141 H 0.08 0.58 -0.06 -0.55 8.40 8.45 1nudA1 ASP 141 HA 0.11 0.18 0.68 -0.75 4.63 4.85 1nudA1 ASP 141 HB2 0.17 0.04 0.20 -0.04 2.71 3.08 1nudA1 ASP 141 HB3 0.23 0.06 0.05 -0.04 2.70 3.00 1nudA1 SER 142 H 0.14 0.24 0.23 -0.55 8.46 8.52 1nudA1 SER 142 HA 0.08 0.08 0.49 -0.75 4.49 4.39 1nudA1 SER 142 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1nudA1 SER 142 HB3 0.05 -0.01 0.20 -0.04 3.93 4.13 1nudA1 VAL 143 H 0.14 0.03 -0.15 -0.55 8.24 7.72 1nudA1 VAL 143 HA 0.17 0.21 0.75 -0.75 4.13 4.51 1nudA1 VAL 143 HB 0.12 0.12 0.26 -0.04 2.12 2.58 1nudA1 VAL 143 HG13 -0.24 -0.02 0.02 -0.04 0.97 0.69 1nudA1 VAL 143 HG23 0.20 0.01 -0.22 -0.04 0.95 0.90 1nudA1 PHE 144 H 0.30 0.22 -0.58 -0.55 8.34 7.72 1nudA1 PHE 144 HA 0.07 0.05 0.24 -0.75 4.62 4.23 1nudA1 PHE 144 HB2 0.08 0.22 -0.02 -0.04 3.15 3.39 1nudA1 PHE 144 HB3 0.09 0.00 -0.03 -0.04 3.06 3.08 1nudA1 PHE 144 HD2 0.06 0.04 -0.45 -0.04 7.28 6.89 1nudA1 PHE 144 HE2 0.03 0.03 -0.12 -0.04 7.38 7.28 1nudA1 PHE 144 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.21 1nudA1 MET 145 H -0.60 0.75 0.18 -0.55 8.47 8.25 1nudA1 MET 145 HA -0.58 0.03 0.77 -0.75 4.52 3.98 1nudA1 MET 145 HB2 -0.65 0.16 -0.05 -0.04 2.15 1.57 1nudA1 MET 145 HB3 -0.55 0.03 0.15 -0.04 2.03 1.62 1nudA1 MET 145 HG2 -0.56 -0.07 -0.16 -0.04 2.63 1.80 1nudA1 MET 145 HG3 -1.03 -0.05 -0.00 -0.04 2.56 1.45 1nudA1 MET 145 HE3 -1.52 0.01 -0.09 -0.04 2.10 0.46 1nudA1 GLY 146 H -0.74 0.13 0.03 -0.55 8.43 7.31 1nudA1 GLY 146 HA2 -0.33 0.13 0.36 -0.51 4.01 3.66 1nudA1 GLY 146 HA3 -0.19 -0.01 0.31 -0.51 4.01 3.61 1nudA1 ASN 147 H -0.29 0.06 -0.09 -0.55 8.53 7.66 1nudA1 ASN 147 HA -0.07 0.08 0.53 -0.75 4.76 4.53 1nudA1 ASN 147 HB2 -0.12 0.07 0.09 -0.04 2.88 2.88 1nudA1 ASN 147 HB3 -0.20 -0.00 0.10 -0.04 2.79 2.64 1nudA1 ASN 147 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 1nudA1 ASN 147 HD22 -0.04 0.07 0.02 -0.04 7.74 7.76 1nudA1 HIS 148 H 0.05 0.17 0.23 -0.55 8.41 8.31 1nudA1 HIS 148 HA -0.14 0.19 0.39 -0.75 4.63 4.32 1nudA1 HIS 148 HB2 -0.02 0.10 0.17 -0.04 3.26 3.48 1nudA1 HIS 148 HB3 -0.04 -0.10 0.19 -0.04 3.20 3.21 1nudA1 HIS 148 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.79 1nudA1 HIS 148 HE1 0.10 0.05 -0.01 -0.04 7.75 7.84 1nudA1 ALA 149 H 0.00 0.10 0.00 -0.55 8.40 7.96 1nudA1 ALA 149 HA -0.19 0.10 0.36 -0.75 4.34 3.86 1nudA1 ALA 149 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1nudA1 GLU 150 H -0.17 0.03 -0.47 -0.55 8.60 7.44 1nudA1 GLU 150 HA -0.33 0.07 0.49 -0.75 4.29 3.76 1nudA1 GLU 150 HB2 -0.23 0.08 0.06 -0.04 2.09 1.95 1nudA1 GLU 150 HB3 -0.10 0.06 -0.06 -0.04 1.99 1.85 1nudA1 GLU 150 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 1nudA1 GLU 150 HG3 -0.10 -0.09 -0.03 -0.04 2.34 2.07 1nudA1 ARG 151 H -0.31 0.61 -0.01 -0.55 8.46 8.19 1nudA1 ARG 151 HA -0.28 0.04 0.33 -0.75 4.34 3.67 1nudA1 ARG 151 HB2 -0.48 0.18 0.06 -0.04 1.90 1.61 1nudA1 ARG 151 HB3 -0.51 0.00 0.03 -0.04 1.80 1.28 1nudA1 ARG 151 HG2 -0.66 -0.06 -0.05 -0.04 1.67 0.86 1nudA1 ARG 151 HG3 -0.65 0.05 -0.01 -0.04 1.67 1.02 1nudA1 ARG 151 HD2 -1.96 -0.04 -0.13 -0.04 3.22 1.04 1nudA1 ARG 151 HD3 -2.37 -0.06 -0.20 -0.04 3.22 0.54 1nudA1 GLU 152 H -0.34 0.54 -0.20 -0.55 8.60 8.05 1nudA1 GLU 152 HA -0.10 0.01 0.42 -0.75 4.29 3.87 1nudA1 GLU 152 HB2 -0.28 0.09 0.09 -0.04 2.09 1.95 1nudA1 GLU 152 HB3 -0.14 -0.04 -0.00 -0.04 1.99 1.77 1nudA1 GLU 152 HG2 -0.58 0.12 0.05 -0.04 2.34 1.89 1nudA1 GLU 152 HG3 -0.59 -0.08 -0.04 -0.04 2.34 1.59 1nudA1 GLU 153 H -0.30 0.32 -0.32 -0.55 8.60 7.76 1nudA1 GLU 153 HA -0.14 -0.01 0.60 -0.75 4.29 3.98 1nudA1 GLU 153 HB2 -0.33 -0.09 0.21 -0.04 2.09 1.84 1nudA1 GLU 153 HB3 -0.82 0.15 0.30 -0.04 1.99 1.58 1nudA1 GLU 153 HG2 -0.58 -0.04 0.01 -0.04 2.34 1.69 1nudA1 GLU 153 HG3 -0.55 0.09 -0.25 -0.04 2.34 1.59 1nudA1 TYR 154 H -0.28 0.64 0.09 -0.55 8.29 8.19 1nudA1 TYR 154 HA -0.02 0.27 0.75 -0.75 4.56 4.81 1nudA1 TYR 154 HB2 -0.05 0.01 0.06 -0.04 3.06 3.03 1nudA1 TYR 154 HB3 0.15 -0.15 0.19 -0.04 2.98 3.13 1nudA1 TYR 154 HD2 -0.04 0.08 -0.13 -0.04 7.15 7.02 1nudA1 TYR 154 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.77 1nudA1 VAL 155 H -0.01 0.02 -0.39 -0.55 8.24 7.31 1nudA1 VAL 155 HA 0.06 0.17 0.86 -0.75 4.13 4.46 1nudA1 VAL 155 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 1nudA1 VAL 155 HG13 0.17 -0.00 -0.07 -0.04 0.97 1.02 1nudA1 VAL 155 HG23 -0.11 -0.02 -0.22 -0.04 0.95 0.55 1nudA1 GLN 156 H 0.05 0.16 0.17 -0.55 8.47 8.30 1nudA1 GLN 156 HA 0.40 0.17 0.67 -0.75 4.36 4.85 1nudA1 GLN 156 HB2 0.08 0.07 0.19 -0.04 2.15 2.45 1nudA1 GLN 156 HB3 0.16 -0.08 0.10 -0.04 2.02 2.16 1nudA1 GLN 156 HG2 0.19 0.01 -0.03 -0.04 2.40 2.53 1nudA1 GLN 156 HG3 0.25 -0.06 0.00 -0.04 2.39 2.54 1nudA1 GLN 156 HE21 0.23 0.12 -0.00 -0.04 6.97 7.28 1nudA1 GLN 156 HE22 0.35 -0.08 -0.00 -0.04 7.69 7.92 1nudA1 GLU 157 H 0.06 0.28 0.07 -0.55 8.60 8.46 1nudA1 GLU 157 HA 0.14 -0.03 0.69 -0.75 4.29 4.35 1nudA1 GLU 157 HB2 0.03 -0.01 0.26 -0.04 2.09 2.33 1nudA1 GLU 157 HB3 0.06 0.30 0.35 -0.04 1.99 2.67 1nudA1 GLU 157 HG2 0.08 -0.01 0.15 -0.04 2.34 2.51 1nudA1 GLU 157 HG3 0.19 0.03 0.02 -0.04 2.34 2.54 1nudA1 ASP 158 H 0.22 0.17 0.24 -0.55 8.40 8.48 1nudA1 ASP 158 HA 0.24 0.22 0.76 -0.75 4.63 5.09 1nudA1 ASP 158 HB2 0.17 -0.34 0.24 -0.04 2.71 2.75 1nudA1 ASP 158 HB3 0.28 0.18 0.02 -0.04 2.70 3.13 1nudA1 ALA 159 H 0.22 0.26 -0.04 -0.55 8.40 8.29 1nudA1 ALA 159 HA 0.00 0.06 1.08 -0.75 4.34 4.72 1nudA1 ALA 159 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1nudA1 GLY 160 H -0.20 0.52 0.36 -0.55 8.43 8.55 1nudA1 GLY 160 HA2 0.16 0.26 0.99 -0.51 4.01 4.91 1nudA1 GLY 160 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 1nudA1 ILE 161 H 0.03 0.27 0.19 -0.55 8.25 8.19 1nudA1 ILE 161 HA -0.15 0.21 0.90 -0.75 4.18 4.38 1nudA1 ILE 161 HB -0.16 -0.01 0.12 -0.04 1.89 1.79 1nudA1 ILE 161 HG12 -0.05 -0.07 -0.42 -0.04 1.49 0.91 1nudA1 ILE 161 HG13 -0.07 0.00 -0.07 -0.04 1.21 1.03 1nudA1 ILE 161 HG23 -0.62 0.01 -0.25 -0.04 0.93 0.03 1nudA1 ILE 161 HD13 -0.09 0.04 -0.05 -0.04 0.88 0.74 1nudA1 ILE 162 H -0.24 0.61 0.19 -0.55 8.25 8.27 1nudA1 ILE 162 HA -0.25 0.16 0.92 -0.75 4.18 4.25 1nudA1 ILE 162 HB -0.19 0.02 0.01 -0.04 1.89 1.69 1nudA1 ILE 162 HG12 -0.07 0.05 -0.23 -0.04 1.49 1.19 1nudA1 ILE 162 HG13 -0.06 -0.06 -0.34 -0.04 1.21 0.71 1nudA1 ILE 162 HG23 -0.13 0.02 -0.21 -0.04 0.93 0.58 1nudA1 ILE 162 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.38 1nudA1 PHE 163 H -0.17 0.14 0.03 -0.55 8.34 7.79 1nudA1 PHE 163 HA -0.11 0.21 0.81 -0.75 4.62 4.78 1nudA1 PHE 163 HB2 -0.00 -0.05 0.05 -0.04 3.15 3.10 1nudA1 PHE 163 HB3 0.09 0.11 0.06 -0.04 3.06 3.28 1nudA1 PHE 163 HD2 -0.05 0.10 -0.17 -0.04 7.28 7.13 1nudA1 PHE 163 HE2 -0.03 -0.00 -0.45 -0.04 7.38 6.86 1nudA1 PHE 163 HZ -0.02 0.14 -0.31 -0.04 7.32 7.09 1nudA1 VAL 164 H -0.04 0.55 0.03 -0.55 8.24 8.23 1nudA1 VAL 164 HA -1.05 0.15 0.59 -0.75 4.13 3.06 1nudA1 VAL 164 HB -0.90 -0.13 0.07 -0.04 2.12 1.13 1nudA1 VAL 164 HG13 -0.80 0.01 -0.38 -0.04 0.97 -0.24 1nudA1 VAL 164 HG23 -0.31 0.01 -0.31 -0.04 0.95 0.30 1nudA1 GLY 165 H -0.48 0.13 0.09 -0.55 8.43 7.62 1nudA1 GLY 165 HA2 0.09 0.03 0.31 -0.51 4.01 3.94 1nudA1 GLY 165 HA3 0.07 0.29 1.04 -0.51 4.01 4.90 1nudA1 SER 166 H 0.07 0.72 0.27 -0.55 8.46 8.98 1nudA1 SER 166 HA 0.48 0.26 0.72 -0.75 4.49 5.19 1nudA1 SER 166 HB2 0.18 -0.05 0.14 -0.04 3.95 4.19 1nudA1 SER 166 HB3 0.23 0.08 -0.14 -0.04 3.93 4.06 1nudA1 THR 167 H 0.20 0.22 0.13 -0.55 8.28 8.29 1nudA1 THR 167 HA -0.01 0.10 0.30 -0.75 4.39 4.03 1nudA1 THR 167 HB 0.14 0.04 0.05 -0.04 4.32 4.52 1nudA1 THR 167 HG23 0.20 0.03 -0.04 -0.04 1.22 1.37 1nudA1 ASN 168 H 0.04 -0.01 -0.50 -0.55 8.53 7.52 1nudA1 ASN 168 HA 0.01 0.18 0.73 -0.75 4.76 4.92 1nudA1 ASN 168 HB2 0.03 0.01 0.01 -0.04 2.88 2.89 1nudA1 ASN 168 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1nudA1 ASN 168 HD21 0.06 0.02 -0.08 -0.04 7.03 7.00 1nudA1 ASN 168 HD22 0.05 0.04 -0.58 -0.04 7.74 7.22 1nudA1 ARG 169 H -0.08 0.48 -0.29 -0.55 8.46 8.01 1nudA1 ARG 169 HA -0.12 0.05 0.56 -0.75 4.34 4.08 1nudA1 ARG 169 HB2 -0.03 0.15 -0.40 -0.04 1.90 1.58 1nudA1 ARG 169 HB3 -0.02 -0.12 0.03 -0.04 1.80 1.66 1nudA1 ARG 169 HG2 -0.04 0.00 -0.21 -0.04 1.67 1.38 1nudA1 ARG 169 HG3 -0.05 0.04 0.05 -0.04 1.67 1.67 1nudA1 ARG 169 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1nudA1 ARG 169 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1nudA1 ILE 170 H -0.23 0.12 0.12 -0.55 8.25 7.72 1nudA1 ILE 170 HA -0.22 0.18 0.85 -0.75 4.18 4.24 1nudA1 ILE 170 HB -0.29 -0.06 0.12 -0.04 1.89 1.62 1nudA1 ILE 170 HG12 -1.16 0.05 -0.15 -0.04 1.49 0.19 1nudA1 ILE 170 HG13 -0.60 -0.04 -0.05 -0.04 1.21 0.48 1nudA1 ILE 170 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.75 1nudA1 ILE 170 HD13 -0.65 -0.01 -0.04 -0.04 0.88 0.15 1nudA1 GLY 171 H 0.01 0.90 0.40 -0.55 8.43 9.19 1nudA1 GLY 171 HA2 -0.01 0.19 0.88 -0.51 4.01 4.55 1nudA1 GLY 171 HA3 -0.04 0.00 0.28 -0.51 4.01 3.74 1nudA1 MET 172 H -0.06 0.32 0.20 -0.55 8.47 8.38 1nudA1 MET 172 HA -0.20 0.22 0.80 -0.75 4.52 4.59 1nudA1 MET 172 HB2 -0.35 -0.01 -0.12 -0.04 2.15 1.63 1nudA1 MET 172 HB3 -0.05 0.03 -0.32 -0.04 2.03 1.65 1nudA1 MET 172 HG2 -0.05 -0.04 -0.03 -0.04 2.63 2.47 1nudA1 MET 172 HG3 -0.10 -0.01 -0.40 -0.04 2.56 2.01 1nudA1 MET 172 HE3 0.15 0.00 -0.13 -0.04 2.10 2.07 1nudA1 ILE 173 H -0.24 0.57 0.27 -0.55 8.25 8.31 1nudA1 ILE 173 HA -0.09 0.14 0.85 -0.75 4.18 4.33 1nudA1 ILE 173 HB -0.06 0.11 0.07 -0.04 1.89 1.96 1nudA1 ILE 173 HG12 -0.27 0.05 0.02 -0.04 1.49 1.25 1nudA1 ILE 173 HG13 0.00 0.03 -0.37 -0.04 1.21 0.83 1nudA1 ILE 173 HG23 -0.28 -0.00 -0.22 -0.04 0.93 0.38 1nudA1 ILE 173 HD13 -0.43 -0.00 -0.14 -0.04 0.88 0.26 1nudA1 GLY 174 H -0.03 0.14 0.13 -0.55 8.43 8.12 1nudA1 GLY 174 HA2 -0.05 0.19 0.73 -0.51 4.01 4.37 1nudA1 GLY 174 HA3 -0.04 -0.00 0.33 -0.51 4.01 3.79 1nudA1 TRP 175 H -0.02 0.45 0.20 -0.55 7.97 8.05 1nudA1 TRP 175 HA -0.11 0.39 0.77 -0.75 4.62 4.91 1nudA1 TRP 175 HB2 -0.13 0.07 -0.38 -0.04 3.23 2.75 1nudA1 TRP 175 HB3 -0.44 -0.09 -0.13 -0.04 3.23 2.52 1nudA1 TRP 175 HD1 -0.72 -0.05 -0.51 -0.04 7.22 5.90 1nudA1 TRP 175 HE1 0.02 0.02 -0.39 -0.04 10.20 9.82 1nudA1 TRP 175 HE3 0.14 0.15 -0.24 -0.04 7.59 7.59 1nudA1 TRP 175 HZ2 -0.13 0.03 -0.35 -0.04 7.44 6.96 1nudA1 TRP 175 HZ3 0.44 0.14 -0.29 -0.04 7.13 7.38 1nudA1 TRP 175 HH2 -0.06 -0.01 -0.13 -0.04 7.19 6.95 1nudA1 ASN 176 H -0.84 0.83 0.47 -0.55 8.53 8.44 1nudA1 ASN 176 HA -0.22 0.12 0.91 -0.75 4.76 4.81 1nudA1 ASN 176 HB2 -0.23 0.12 0.05 -0.04 2.88 2.79 1nudA1 ASN 176 HB3 -0.37 -0.11 0.14 -0.04 2.79 2.41 1nudA1 ASN 176 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.95 1nudA1 ASN 176 HD22 -0.13 -0.05 -0.05 -0.04 7.74 7.46 1nudA1 PHE 177 H -0.12 0.40 0.21 -0.55 8.34 8.28 1nudA1 PHE 177 HA 0.23 0.08 0.45 -0.75 4.62 4.62 1nudA1 PHE 177 HB2 0.07 -0.01 0.07 -0.04 3.15 3.24 1nudA1 PHE 177 HB3 0.08 0.04 -0.01 -0.04 3.06 3.13 1nudA1 PHE 177 HD2 0.19 0.02 -0.28 -0.04 7.28 7.17 1nudA1 PHE 177 HE2 0.06 0.03 -0.17 -0.04 7.38 7.25 1nudA1 PHE 177 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.20 1nudA1 GLY 178 H 0.13 0.38 0.15 -0.55 8.43 8.54 1nudA1 GLY 178 HA2 0.10 0.00 0.38 -0.51 4.01 3.98 1nudA1 GLY 178 HA3 0.06 -0.02 0.33 -0.51 4.01 3.86 1nudA1 GLN 179 H -0.01 0.14 -0.26 -0.55 8.47 7.80 1nudA1 GLN 179 HA 0.04 0.11 0.32 -0.75 4.36 4.07 1nudA1 GLN 179 HB2 -0.10 0.06 0.00 -0.04 2.15 2.07 1nudA1 GLN 179 HB3 -0.09 0.05 0.03 -0.04 2.02 1.97 1nudA1 GLN 179 HG2 -1.24 -0.19 -0.14 -0.04 2.40 0.79 1nudA1 GLN 179 HG3 -1.02 0.19 -0.22 -0.04 2.39 1.29 1nudA1 GLN 179 HE21 -0.08 0.25 -0.33 -0.04 6.97 6.77 1nudA1 GLN 179 HE22 -0.25 0.35 -0.18 -0.04 7.69 7.56 1nudA1 PHE 180 H -0.00 -0.06 -0.43 -0.55 8.34 7.29 1nudA1 PHE 180 HA 0.28 0.18 0.72 -0.75 4.62 5.06 1nudA1 PHE 180 HB2 0.01 -0.09 -0.06 -0.04 3.15 2.96 1nudA1 PHE 180 HB3 -0.02 0.26 -0.04 -0.04 3.06 3.21 1nudA1 PHE 180 HD2 -0.64 -0.08 -0.16 -0.04 7.28 6.36 1nudA1 PHE 180 HE2 -0.42 0.22 -0.05 -0.04 7.38 7.08 1nudA1 PHE 180 HZ -0.09 0.07 0.03 -0.04 7.32 7.29 1nudA1 GLU 181 H 0.16 0.37 -0.23 -0.55 8.60 8.35 1nudA1 GLU 181 HA 0.14 0.09 0.54 -0.75 4.29 4.31 1nudA1 GLU 181 HB2 0.09 0.11 0.08 -0.04 2.09 2.32 1nudA1 GLU 181 HB3 0.08 -0.05 0.17 -0.04 1.99 2.14 1nudA1 GLU 181 HG2 0.10 0.06 0.20 -0.04 2.34 2.65 1nudA1 GLU 181 HG3 0.06 -0.07 0.12 -0.04 2.34 2.41 1nudA1 GLU 182 H 0.09 0.12 0.18 -0.55 8.60 8.44 1nudA1 GLU 182 HA 0.09 -0.02 0.43 -0.75 4.29 4.04 1nudA1 GLU 182 HB2 0.05 -0.00 0.15 -0.04 2.09 2.25 1nudA1 GLU 182 HB3 0.05 0.05 -0.02 -0.04 1.99 2.02 1nudA1 GLU 182 HG2 0.07 0.01 -0.00 -0.04 2.34 2.37 1nudA1 GLU 182 HG3 0.07 -0.00 0.11 -0.04 2.34 2.47 1nudA1 ASP 183 H 0.05 0.11 0.18 -0.55 8.40 8.20 1nudA1 ASP 183 HA 0.03 -0.02 0.36 -0.75 4.63 4.24 1nudA1 ASP 183 HB2 0.03 -0.03 -0.35 -0.04 2.71 2.33 1nudA1 ASP 183 HB3 0.04 0.14 0.13 -0.04 2.70 2.98 1nudA1 ILE 184 H 0.08 0.37 -0.63 -0.55 8.25 7.52 1nudA1 ILE 184 HA 0.06 0.07 0.38 -0.75 4.18 3.95 1nudA1 ILE 184 HB 0.12 0.19 0.01 -0.04 1.89 2.16 1nudA1 ILE 184 HG12 0.08 0.06 -0.30 -0.04 1.49 1.28 1nudA1 ILE 184 HG13 0.08 0.09 -0.00 -0.04 1.21 1.33 1nudA1 ILE 184 HG23 0.07 0.01 -0.16 -0.04 0.93 0.82 1nudA1 ILE 184 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 1nudA1 LEU 185 H 0.04 0.12 -0.03 -0.55 8.37 7.95 1nudA1 LEU 185 HA -0.03 0.17 0.43 -0.75 4.35 4.17 1nudA1 LEU 185 HB2 -0.44 0.16 0.12 -0.04 1.64 1.44 1nudA1 LEU 185 HB3 -0.24 -0.15 0.06 -0.04 1.64 1.26 1nudA1 LEU 185 HG -0.22 -0.07 -0.25 -0.04 1.64 1.06 1nudA1 LEU 185 HD13 -0.13 0.03 -0.02 -0.04 0.93 0.76 1nudA1 LEU 185 HD23 -1.02 0.02 -0.04 -0.04 0.89 -0.20 1nudA1 SER 186 H -0.02 -0.05 -0.35 -0.55 8.46 7.50 1nudA1 SER 186 HA -0.04 0.08 0.35 -0.75 4.49 4.13 1nudA1 SER 186 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 1nudA1 SER 186 HB3 0.00 0.04 0.07 -0.04 3.93 4.01 1nudA1 ILE 187 H 0.04 0.59 -0.12 -0.55 8.25 8.21 1nudA1 ILE 187 HA 0.10 0.04 0.36 -0.75 4.18 3.93 1nudA1 ILE 187 HB 0.09 0.04 0.11 -0.04 1.89 2.09 1nudA1 ILE 187 HG12 0.09 -0.03 0.02 -0.04 1.49 1.53 1nudA1 ILE 187 HG13 0.06 0.22 0.13 -0.04 1.21 1.58 1nudA1 ILE 187 HG23 0.29 0.01 -0.15 -0.04 0.93 1.04 1nudA1 ILE 187 HD13 0.10 0.01 -0.14 -0.04 0.88 0.82 1nudA1 CYS 188 H 0.04 0.51 -0.20 -0.55 8.50 8.30 1nudA1 CYS 188 HA 0.00 0.01 0.42 -0.75 4.58 4.25 1nudA1 CYS 188 HB2 0.02 0.10 0.19 -0.04 2.97 3.23 1nudA1 CYS 188 HB3 0.02 0.00 0.07 -0.04 2.97 3.03 1nudA1 LEU 189 H -0.00 0.64 -0.08 -0.55 8.37 8.38 1nudA1 LEU 189 HA -0.00 -0.02 0.35 -0.75 4.35 3.93 1nudA1 LEU 189 HB2 -0.03 0.15 0.19 -0.04 1.64 1.90 1nudA1 LEU 189 HB3 -0.04 -0.10 0.03 -0.04 1.64 1.48 1nudA1 LEU 189 HG -0.04 0.16 0.07 -0.04 1.64 1.78 1nudA1 LEU 189 HD13 -0.07 -0.05 -0.11 -0.04 0.93 0.65 1nudA1 LEU 189 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 1nudA1 SER 190 H 0.03 0.40 -0.48 -0.55 8.46 7.86 1nudA1 SER 190 HA -0.05 -0.00 0.48 -0.75 4.49 4.17 1nudA1 SER 190 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1nudA1 SER 190 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1nudA1 ILE 191 H 0.05 0.68 -0.20 -0.55 8.25 8.23 1nudA1 ILE 191 HA 0.20 0.08 0.44 -0.75 4.18 4.15 1nudA1 ILE 191 HB -0.02 0.11 0.19 -0.04 1.89 2.12 1nudA1 ILE 191 HG12 -0.21 -0.01 -0.01 -0.04 1.49 1.22 1nudA1 ILE 191 HG13 0.03 0.34 0.19 -0.04 1.21 1.73 1nudA1 ILE 191 HG23 -0.09 -0.03 -0.15 -0.04 0.93 0.63 1nudA1 ILE 191 HD13 -0.20 -0.05 -0.04 -0.04 0.88 0.55 1nudA1 LEU 192 H -0.01 0.37 -0.09 -0.55 8.37 8.09 1nudA1 LEU 192 HA 0.00 -0.04 0.33 -0.75 4.35 3.90 1nudA1 LEU 192 HB2 -0.02 0.16 0.06 -0.04 1.64 1.80 1nudA1 LEU 192 HB3 0.05 -0.05 0.05 -0.04 1.64 1.65 1nudA1 LEU 192 HG 0.01 0.09 0.07 -0.04 1.64 1.77 1nudA1 LEU 192 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 1nudA1 LEU 192 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 1nudA1 ASP 193 H -0.14 0.27 -0.83 -0.55 8.40 7.15 1nudA1 ASP 193 HA -1.14 0.05 0.66 -0.75 4.63 3.43 1nudA1 ASP 193 HB2 -0.26 0.17 0.08 -0.04 2.71 2.66 1nudA1 ASP 193 HB3 -0.60 -0.04 0.15 -0.04 2.70 2.16 1nudA1 ARG 194 H -0.05 0.67 -0.18 -0.55 8.46 8.35 1nudA1 ARG 194 HA 0.03 0.15 0.95 -0.75 4.34 4.71 1nudA1 ARG 194 HB2 0.21 0.03 0.12 -0.04 1.90 2.22 1nudA1 ARG 194 HB3 0.17 0.03 0.10 -0.04 1.80 2.06 1nudA1 ARG 194 HG2 0.04 0.26 -0.09 -0.04 1.67 1.83 1nudA1 ARG 194 HG3 0.19 -0.06 -0.05 -0.04 1.67 1.71 1nudA1 ARG 194 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1nudA1 ARG 194 HD3 -0.03 0.12 -0.11 -0.04 3.22 3.16 1nudA1 SER 195 H 0.04 0.13 -0.03 -0.55 8.46 8.07 1nudA1 SER 195 HA 0.07 0.15 0.34 -0.75 4.49 4.30 1nudA1 SER 195 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 1nudA1 SER 195 HB3 0.03 0.12 0.09 -0.04 3.93 4.13 1nudA1 LEU 196 H 0.06 0.18 0.15 -0.55 8.37 8.21 1nudA1 LEU 196 HA 0.09 0.18 0.45 -0.75 4.35 4.32 1nudA1 LEU 196 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 1nudA1 LEU 196 HB3 0.05 0.00 0.00 -0.04 1.64 1.65 1nudA1 LEU 196 HG 0.06 0.02 0.01 -0.04 1.64 1.68 1nudA1 LEU 196 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1nudA1 LEU 196 HD23 0.06 0.09 0.06 -0.04 0.89 1.06 1nudA1 ASN 197 H 0.07 0.08 -0.18 -0.55 8.53 7.96 1nudA1 ASN 197 HA 0.09 0.08 0.31 -0.75 4.76 4.49 1nudA1 ASN 197 HB2 0.15 0.02 -0.02 -0.04 2.88 2.99 1nudA1 ASN 197 HB3 0.23 0.04 -0.05 -0.04 2.79 2.96 1nudA1 ASN 197 HD21 -0.08 0.04 -0.05 -0.04 7.03 6.90 1nudA1 ASN 197 HD22 0.09 0.01 -0.04 -0.04 7.74 7.76 1nudA1 PHE 198 H 0.26 0.16 -0.39 -0.55 8.34 7.83 1nudA1 PHE 198 HA 0.08 -0.01 0.22 -0.75 4.62 4.16 1nudA1 PHE 198 HB2 0.07 0.13 0.08 -0.04 3.15 3.39 1nudA1 PHE 198 HB3 0.06 0.19 -0.14 -0.04 3.06 3.12 1nudA1 PHE 198 HD2 0.05 0.04 -0.13 -0.04 7.28 7.20 1nudA1 PHE 198 HE2 0.01 -0.02 0.03 -0.04 7.38 7.37 1nudA1 PHE 198 HZ -0.02 -0.04 0.04 -0.04 7.32 7.26 1nudA1 ARG 199 H 0.21 0.38 -0.36 -0.55 8.46 8.14 1nudA1 ARG 199 HA 0.06 0.03 0.39 -0.75 4.34 4.06 1nudA1 ARG 199 HB2 0.09 0.06 0.07 -0.04 1.90 2.08 1nudA1 ARG 199 HB3 0.08 -0.06 0.06 -0.04 1.80 1.84 1nudA1 ARG 199 HG2 0.27 -0.06 -0.06 -0.04 1.67 1.78 1nudA1 ARG 199 HG3 0.19 0.37 -0.06 -0.04 1.67 2.13 1nudA1 ARG 199 HD2 0.10 -0.10 0.01 -0.04 3.22 3.18 1nudA1 ARG 199 HD3 0.12 0.07 -0.00 -0.04 3.22 3.37 1nudA1 ARG 200 H 0.05 0.35 -0.45 -0.55 8.46 7.86 1nudA1 ARG 200 HA 0.01 0.05 0.52 -0.75 4.34 4.17 1nudA1 ARG 200 HB2 0.04 0.11 0.07 -0.04 1.90 2.07 1nudA1 ARG 200 HB3 0.03 0.05 0.04 -0.04 1.80 1.89 1nudA1 ARG 200 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.57 1nudA1 ARG 200 HG3 0.01 -0.02 0.10 -0.04 1.67 1.72 1nudA1 ARG 200 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1nudA1 ARG 200 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1nudA1 ASP 201 H -0.04 0.33 -0.43 -0.55 8.40 7.71 1nudA1 ASP 201 HA -0.08 0.03 0.43 -0.75 4.63 4.25 1nudA1 ASP 201 HB2 -0.03 0.26 -0.09 -0.04 2.71 2.81 1nudA1 ASP 201 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 1nudA1 ALA 202 H -0.25 0.26 0.12 -0.55 8.40 7.98 1nudA1 ALA 202 HA -0.65 0.03 0.48 -0.75 4.34 3.44 1nudA1 ALA 202 HB3 -0.71 0.03 0.12 -0.04 1.41 0.80 1nudA1 ALA 203 H -0.03 0.10 -0.22 -0.55 8.40 7.70 1nudA1 ALA 203 HA 0.15 0.07 0.35 -0.75 4.34 4.16 1nudA1 ALA 203 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 1nudA1 THR 204 H -0.04 0.12 -0.14 -0.55 8.28 7.68 1nudA1 THR 204 HA -0.03 0.08 0.45 -0.75 4.39 4.14 1nudA1 THR 204 HB -0.02 0.09 0.07 -0.04 4.32 4.41 1nudA1 THR 204 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 1nudA1 ASP 205 H 0.01 0.57 -0.21 -0.55 8.40 8.22 1nudA1 ASP 205 HA 0.05 0.01 0.35 -0.75 4.63 4.29 1nudA1 ASP 205 HB2 0.18 0.06 -0.25 -0.04 2.71 2.65 1nudA1 ASP 205 HB3 0.17 0.06 0.12 -0.04 2.70 3.01 1nudA1 VAL 206 H 0.12 0.65 0.03 -0.55 8.24 8.49 1nudA1 VAL 206 HA 0.12 0.02 0.34 -0.75 4.13 3.86 1nudA1 VAL 206 HB 0.08 0.08 0.10 -0.04 2.12 2.34 1nudA1 VAL 206 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.74 1nudA1 VAL 206 HG23 0.22 -0.02 0.10 -0.04 0.95 1.21 1nudA1 ALA 207 H 0.01 0.24 -0.62 -0.55 8.40 7.48 1nudA1 ALA 207 HA 0.03 0.12 0.48 -0.75 4.34 4.22 1nudA1 ALA 207 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1nudA1 SER 208 H -0.15 0.52 -0.22 -0.55 8.46 8.06 1nudA1 SER 208 HA -0.17 0.07 0.65 -0.75 4.49 4.29 1nudA1 SER 208 HB2 -1.42 0.10 0.11 -0.04 3.95 2.71 1nudA1 SER 208 HB3 -1.15 -0.16 0.17 -0.04 3.93 2.74 1nudA1 ARG 209 H 0.02 0.44 -0.48 -0.55 8.46 7.88 1nudA1 ARG 209 HA 0.23 0.02 0.47 -0.75 4.34 4.30 1nudA1 ARG 209 HB2 0.06 0.25 0.11 -0.04 1.90 2.27 1nudA1 ARG 209 HB3 0.07 -0.07 0.18 -0.04 1.80 1.95 1nudA1 ARG 209 HG2 0.21 -0.10 -0.04 -0.04 1.67 1.69 1nudA1 ARG 209 HG3 0.15 0.20 0.00 -0.04 1.67 1.98 1nudA1 ARG 209 HD2 0.07 0.07 0.10 -0.04 3.22 3.41 1nudA1 ARG 209 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 1nudA1 ASN 210 H 0.07 0.20 -0.78 -0.55 8.53 7.47 1nudA1 ASN 210 HA 0.07 0.20 0.67 -0.75 4.76 4.95 1nudA1 ASN 210 HB2 0.10 0.11 -0.24 -0.04 2.88 2.80 1nudA1 ASN 210 HB3 0.09 0.01 -0.30 -0.04 2.79 2.55 1nudA1 ASN 210 HD21 0.05 -0.10 -0.06 -0.04 7.03 6.88 1nudA1 ASN 210 HD22 0.07 0.01 -0.02 -0.04 7.74 7.77 1nudA1 ASP 211 H 0.18 0.35 -0.19 -0.55 8.40 8.20 1nudA1 ASP 211 HA 0.11 0.26 1.00 -0.75 4.63 5.25 1nudA1 ASP 211 HB2 0.06 0.10 -0.02 -0.04 2.71 2.81 1nudA1 ASP 211 HB3 0.09 0.16 0.22 -0.04 2.70 3.13 1nudA1 PRO 212 HA -0.42 0.09 0.38 -0.51 4.44 3.98 1nudA1 PRO 212 HB2 -1.68 0.06 -0.11 -0.04 2.28 0.50 1nudA1 PRO 212 HB3 -0.97 0.10 0.03 -0.04 2.02 1.14 1nudA1 PRO 212 HG2 -0.53 -0.02 0.03 -0.04 2.03 1.47 1nudA1 PRO 212 HG3 -0.30 0.04 0.00 -0.04 2.03 1.73 1nudA1 PRO 212 HD2 -0.04 0.13 0.29 -0.04 3.68 4.02 1nudA1 PRO 212 HD3 -0.04 0.23 0.11 -0.04 3.65 3.91 1nudA1 LYS 213 H -0.27 0.15 -0.23 -0.55 8.42 7.50 1nudA1 LYS 213 HA -0.10 0.08 0.34 -0.75 4.32 3.88 1nudA1 LYS 213 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 1nudA1 LYS 213 HB3 0.13 0.06 -0.02 -0.04 1.79 1.93 1nudA1 LYS 213 HG2 0.33 0.04 -0.04 -0.04 1.46 1.75 1nudA1 LYS 213 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 1nudA1 LYS 213 HD2 0.21 0.05 -0.01 -0.04 1.69 1.90 1nudA1 LYS 213 HD3 0.15 -0.13 0.05 -0.04 1.68 1.72 1nudA1 LYS 213 HE2 0.10 0.03 -0.00 -0.04 2.99 3.08 1nudA1 LYS 213 HE3 0.11 0.00 -0.01 -0.04 2.99 3.05 1nudA1 TYR 214 H 0.10 0.14 -0.24 -0.55 8.29 7.73 1nudA1 TYR 214 HA -0.06 0.05 0.39 -0.75 4.56 4.18 1nudA1 TYR 214 HB2 0.01 -0.07 0.13 -0.04 3.06 3.09 1nudA1 TYR 214 HB3 0.02 0.29 0.21 -0.04 2.98 3.46 1nudA1 TYR 214 HD2 0.02 0.01 -0.17 -0.04 7.15 6.97 1nudA1 TYR 214 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1nudA1 VAL 215 H 0.11 0.56 -0.01 -0.55 8.24 8.35 1nudA1 VAL 215 HA -0.00 0.03 0.35 -0.75 4.13 3.75 1nudA1 VAL 215 HB 0.07 -0.00 0.04 -0.04 2.12 2.19 1nudA1 VAL 215 HG13 0.16 -0.00 -0.07 -0.04 0.97 1.01 1nudA1 VAL 215 HG23 0.34 0.10 -0.02 -0.04 0.95 1.33 1nudA1 GLY 216 H -0.13 0.76 -0.20 -0.55 8.43 8.32 1nudA1 GLY 216 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 1nudA1 GLY 216 HA3 0.01 0.07 0.22 -0.51 4.01 3.80 1nudA1 ARG 217 H -0.13 0.53 -0.23 -0.55 8.46 8.09 1nudA1 ARG 217 HA -0.12 0.04 0.30 -0.75 4.34 3.81 1nudA1 ARG 217 HB2 -0.29 0.09 0.16 -0.04 1.90 1.82 1nudA1 ARG 217 HB3 -0.29 0.04 0.11 -0.04 1.80 1.61 1nudA1 ARG 217 HG2 -0.28 -0.07 -0.13 -0.04 1.67 1.15 1nudA1 ARG 217 HG3 -0.26 -0.06 0.02 -0.04 1.67 1.34 1nudA1 ARG 217 HD2 -1.03 0.21 0.07 -0.04 3.22 2.43 1nudA1 ARG 217 HD3 -0.74 -0.05 -0.02 -0.04 3.22 2.36 1nudA1 VAL 218 H -0.24 0.51 -0.32 -0.55 8.24 7.64 1nudA1 VAL 218 HA -0.18 0.02 0.48 -0.75 4.13 3.69 1nudA1 VAL 218 HB -0.21 0.15 0.14 -0.04 2.12 2.15 1nudA1 VAL 218 HG13 -0.08 -0.03 -0.10 -0.04 0.97 0.71 1nudA1 VAL 218 HG23 -0.66 0.03 -0.01 -0.04 0.95 0.26 1nudA1 LEU 219 H -0.07 0.52 -0.16 -0.55 8.37 8.12 1nudA1 LEU 219 HA -0.05 0.01 0.43 -0.75 4.35 3.99 1nudA1 LEU 219 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 1nudA1 LEU 219 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1nudA1 LEU 219 HG -0.01 0.20 0.04 -0.04 1.64 1.82 1nudA1 LEU 219 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 1nudA1 LEU 219 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1nudA1 SER 220 H -0.04 0.60 -0.19 -0.55 8.46 8.29 1nudA1 SER 220 HA 0.01 -0.10 0.21 -0.75 4.49 3.85 1nudA1 SER 220 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 1nudA1 SER 220 HB3 -0.01 0.06 0.04 -0.04 3.93 3.99 1nudA1 ALA 221 H -0.04 0.18 -0.80 -0.55 8.40 7.19 1nudA1 ALA 221 HA 0.02 0.43 0.95 -0.75 4.34 4.99 1nudA1 ALA 221 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.36 1nudA1 MET 222 H -0.04 0.37 0.13 -0.55 8.47 8.39 1nudA1 MET 222 HA -0.01 0.19 0.58 -0.75 4.52 4.53 1nudA1 MET 222 HB2 -0.06 0.04 0.12 -0.04 2.15 2.20 1nudA1 MET 222 HB3 -0.11 -0.04 0.00 -0.04 2.03 1.84 1nudA1 MET 222 HG2 -0.00 -0.07 0.02 -0.04 2.63 2.54 1nudA1 MET 222 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 1nudA1 MET 222 HE3 0.14 0.02 -0.11 -0.04 2.10 2.11 1nudA1 ILE 223 H -0.03 0.54 -0.14 -0.55 8.25 8.07 1nudA1 ILE 223 HA -0.21 0.04 0.56 -0.75 4.18 3.81 1nudA1 ILE 223 HB 0.04 0.06 0.00 -0.04 1.89 1.96 1nudA1 ILE 223 HG12 -0.05 0.22 -0.01 -0.04 1.49 1.61 1nudA1 ILE 223 HG13 -0.03 -0.12 -0.10 -0.04 1.21 0.92 1nudA1 ILE 223 HG23 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1nudA1 ILE 223 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.52 1nudA1 ASN 224 H 0.05 0.39 -0.34 -0.55 8.53 8.08 1nudA1 ASN 224 HA 0.32 0.08 0.96 -0.75 4.76 5.36 1nudA1 ASN 224 HB2 0.15 -0.12 0.16 -0.04 2.88 3.02 1nudA1 ASN 224 HB3 0.09 0.15 0.08 -0.04 2.79 3.07 1nudA1 ASN 224 HD21 0.06 0.32 0.19 -0.04 7.03 7.56 1nudA1 ASN 224 HD22 -0.04 0.37 0.11 -0.04 7.74 8.15 1nudA1 SER 225 H 0.13 0.91 0.04 -0.55 8.46 9.00 1nudA1 SER 225 HA 0.10 0.04 0.10 -0.75 4.49 3.97 1nudA1 SER 225 HB2 0.12 0.07 -0.15 -0.04 3.95 3.96 1nudA1 SER 225 HB3 0.09 -0.03 -0.63 -0.04 3.93 3.32 1nudA1 ASN 226 H 0.08 0.05 -0.35 -0.55 8.53 7.76 1nudA1 ASN 226 HA 0.10 0.01 0.44 -0.75 4.76 4.55 1nudA1 ASN 226 HB2 0.10 0.10 0.07 -0.04 2.88 3.11 1nudA1 ASN 226 HB3 0.20 -0.01 0.07 -0.04 2.79 3.01 1nudA1 ASN 226 HD21 -0.25 -0.00 0.05 -0.04 7.03 6.79 1nudA1 ASN 226 HD22 -0.35 0.02 0.03 -0.04 7.74 7.40 1nudA1 ASP 227 H 0.13 0.11 0.18 -0.55 8.40 8.27 1nudA1 ASP 227 HA 0.09 0.00 0.43 -0.75 4.63 4.40 1nudA1 ASP 227 HB2 0.10 0.19 0.00 -0.04 2.71 2.96 1nudA1 ASP 227 HB3 0.07 -0.00 0.08 -0.04 2.70 2.80 1nudA1 ASP 228 H 0.10 0.43 -0.49 -0.55 8.40 7.88 1nudA1 ASP 228 HA 0.08 0.19 0.93 -0.75 4.63 5.07 1nudA1 ASP 228 HB2 0.09 0.05 0.10 -0.04 2.71 2.91 1nudA1 ASP 228 HB3 0.07 -0.10 -0.12 -0.04 2.70 2.50 1nudA1 ASN 229 H 0.11 0.12 -0.02 -0.55 8.53 8.19 1nudA1 ASN 229 HA 0.15 -0.02 0.35 -0.75 4.76 4.49 1nudA1 ASN 229 HB2 0.14 0.22 -0.13 -0.04 2.88 3.07 1nudA1 ASN 229 HB3 0.15 0.17 0.28 -0.04 2.79 3.35 1nudA1 ASN 229 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 1nudA1 ASN 229 HD22 0.06 0.05 -0.04 -0.04 7.74 7.77 1nudA1 GLY 230 H 0.12 -0.01 -0.23 -0.55 8.43 7.76 1nudA1 GLY 230 HA2 0.05 0.13 0.24 -0.51 4.01 3.92 1nudA1 GLY 230 HA3 0.02 0.30 -0.15 -0.51 4.01 3.67 1nudA1 VAL 231 H -0.36 0.37 -0.14 -0.55 8.24 7.56 1nudA1 VAL 231 HA -0.78 0.19 0.38 -0.75 4.13 3.16 1nudA1 VAL 231 HB -0.46 0.09 0.15 -0.04 2.12 1.86 1nudA1 VAL 231 HG13 -0.41 -0.04 -0.17 -0.04 0.97 0.30 1nudA1 VAL 231 HG23 -1.72 0.04 -0.02 -0.04 0.95 -0.79 1nudA1 LEU 232 H -0.12 0.52 0.05 -0.55 8.37 8.28 1nudA1 LEU 232 HA -0.14 0.33 1.25 -0.75 4.35 5.03 1nudA1 LEU 232 HB2 -0.50 0.11 0.12 -0.04 1.64 1.33 1nudA1 LEU 232 HB3 -0.74 -0.08 -0.17 -0.04 1.64 0.62 1nudA1 LEU 232 HG -0.41 0.00 -0.25 -0.04 1.64 0.95 1nudA1 LEU 232 HD13 -0.72 -0.04 -0.19 -0.04 0.93 -0.06 1nudA1 LEU 232 HD23 -0.51 0.02 -0.12 -0.04 0.89 0.24 1nudA1 ALA 233 H -0.02 0.70 0.25 -0.55 8.40 8.79 1nudA1 ALA 233 HA 0.15 0.02 0.72 -0.75 4.34 4.48 1nudA1 ALA 233 HB3 0.15 0.03 -0.00 -0.04 1.41 1.54 1nudA1 GLY 234 H 0.23 0.12 0.19 -0.55 8.43 8.43 1nudA1 GLY 234 HA2 -0.03 0.24 0.69 -0.51 4.01 4.40 1nudA1 GLY 234 HA3 0.21 0.00 0.34 -0.51 4.01 4.06 1nudA1 ASN 235 H -0.79 0.36 0.19 -0.55 8.53 7.74 1nudA1 ASN 235 HA 0.01 0.07 0.52 -0.75 4.76 4.61 1nudA1 ASN 235 HB2 -0.46 0.21 -0.14 -0.04 2.88 2.45 1nudA1 ASN 235 HB3 -0.21 -0.03 0.03 -0.04 2.79 2.53 1nudA1 ASN 235 HD21 -0.44 0.32 0.07 -0.04 7.03 6.94 1nudA1 ASN 235 HD22 -1.18 0.03 -0.04 -0.04 7.74 6.50 1nudA1 TRP 236 H 0.33 0.26 0.07 -0.55 7.97 8.08 1nudA1 TRP 236 HA 0.10 0.16 0.89 -0.75 4.62 5.02 1nudA1 TRP 236 HB2 -0.11 0.10 0.08 -0.04 3.23 3.25 1nudA1 TRP 236 HB3 -0.22 -0.04 0.21 -0.04 3.23 3.15 1nudA1 TRP 236 HD1 -0.44 -0.11 0.06 -0.04 7.22 6.69 1nudA1 TRP 236 HE1 0.10 -0.10 0.08 -0.04 10.20 10.23 1nudA1 TRP 236 HE3 0.00 0.03 -0.10 -0.04 7.59 7.48 1nudA1 TRP 236 HZ2 0.35 -0.25 0.08 -0.04 7.44 7.58 1nudA1 TRP 236 HZ3 0.02 0.10 -0.04 -0.04 7.13 7.17 1nudA1 TRP 236 HH2 -0.06 0.04 -0.04 -0.04 7.19 7.09 1nudA1 SER 237 H 0.04 0.13 -0.13 -0.55 8.46 7.95 1nudA1 SER 237 HA 0.02 0.22 0.60 -0.75 4.49 4.58 1nudA1 SER 237 HB2 -0.07 0.09 0.11 -0.04 3.95 4.03 1nudA1 SER 237 HB3 -0.04 0.00 0.09 -0.04 3.93 3.94 1nudA1 GLY 238 H -0.12 0.05 -0.22 -0.55 8.43 7.58 1nudA1 GLY 238 HA2 0.09 -0.07 0.23 -0.51 4.01 3.74 1nudA1 GLY 238 HA3 -0.01 0.25 0.55 -0.51 4.01 4.29 1nudA1 THR 239 H -0.60 0.08 -0.44 -0.55 8.28 6.77 1nudA1 THR 239 HA -0.34 0.16 0.78 -0.75 4.39 4.24 1nudA1 THR 239 HB -0.19 0.01 0.01 -0.04 4.32 4.10 1nudA1 THR 239 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 1nudA1 TYR 240 H -0.17 0.18 -0.05 -0.55 8.29 7.70 1nudA1 TYR 240 HA -0.11 0.29 0.83 -0.75 4.56 4.82 1nudA1 TYR 240 HB2 0.08 -0.03 -0.19 -0.04 3.06 2.88 1nudA1 TYR 240 HB3 0.26 0.08 -0.20 -0.04 2.98 3.08 1nudA1 TYR 240 HD2 -0.17 0.08 -0.15 -0.04 7.15 6.87 1nudA1 TYR 240 HE2 -0.07 0.08 -0.19 -0.04 6.85 6.63 1nudA1 THR 241 H 0.02 0.05 -0.21 -0.55 8.28 7.59 1nudA1 THR 241 HA 0.08 0.04 0.35 -0.75 4.39 4.10 1nudA1 THR 241 HB 0.05 0.04 -0.07 -0.04 4.32 4.31 1nudA1 THR 241 HG23 0.03 0.01 0.01 -0.04 1.22 1.24 1nudA1 GLY 242 H 0.05 0.09 0.16 -0.55 8.43 8.19 1nudA1 GLY 242 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 1nudA1 GLY 242 HA3 0.08 0.08 0.42 -0.51 4.01 4.08 1nudA1 GLY 243 H 0.09 0.24 -0.16 -0.55 8.43 8.05 1nudA1 GLY 243 HA2 -0.11 0.08 0.36 -0.51 4.01 3.83 1nudA1 GLY 243 HA3 -0.28 -0.01 0.13 -0.51 4.01 3.34 1nudA1 ARG 244 H -0.05 0.50 0.10 -0.55 8.46 8.46 1nudA1 ARG 244 HA -0.13 0.14 1.02 -0.75 4.34 4.62 1nudA1 ARG 244 HB2 -0.62 0.09 0.17 -0.04 1.90 1.50 1nudA1 ARG 244 HB3 -0.82 0.02 -0.07 -0.04 1.80 0.89 1nudA1 ARG 244 HG2 -0.33 -0.02 -0.01 -0.04 1.67 1.28 1nudA1 ARG 244 HG3 -0.26 0.01 -0.19 -0.04 1.67 1.19 1nudA1 ARG 244 HD2 -0.34 -0.00 -0.08 -0.04 3.22 2.76 1nudA1 ARG 244 HD3 -0.83 0.02 -0.07 -0.04 3.22 2.30 1nudA1 ASP 245 H -0.10 0.14 0.10 -0.55 8.40 7.99 1nudA1 ASP 245 HA -0.36 0.06 0.32 -0.75 4.63 3.90 1nudA1 ASP 245 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 1nudA1 ASP 245 HB3 -0.10 -0.04 0.06 -0.04 2.70 2.58 1nudA1 PRO 246 HA 0.10 0.29 0.45 -0.51 4.44 4.77 1nudA1 PRO 246 HB2 -0.26 -0.04 -0.03 -0.04 2.28 1.91 1nudA1 PRO 246 HB3 -0.44 -0.14 -0.11 -0.04 2.02 1.30 1nudA1 PRO 246 HG2 -0.68 0.12 0.01 -0.04 2.03 1.44 1nudA1 PRO 246 HG3 -0.37 0.09 -0.18 -0.04 2.03 1.52 1nudA1 PRO 246 HD2 -1.40 0.00 0.11 -0.04 3.68 2.36 1nudA1 PRO 246 HD3 -1.51 0.14 0.10 -0.04 3.65 2.35 1nudA1 ARG 247 H 0.04 0.03 -0.44 -0.55 8.46 7.54 1nudA1 ARG 247 HA 0.75 0.13 0.55 -0.75 4.34 5.01 1nudA1 ARG 247 HB2 0.16 -0.02 -0.05 -0.04 1.90 1.95 1nudA1 ARG 247 HB3 0.19 0.14 0.10 -0.04 1.80 2.19 1nudA1 ARG 247 HG2 0.75 -0.04 -0.10 -0.04 1.67 2.24 1nudA1 ARG 247 HG3 0.37 -0.14 -0.09 -0.04 1.67 1.76 1nudA1 ARG 247 HD2 0.24 -0.15 -0.23 -0.04 3.22 3.04 1nudA1 ARG 247 HD3 0.15 0.26 -0.01 -0.04 3.22 3.58 1nudA1 SER 248 H -0.08 0.54 -0.34 -0.55 8.46 8.03 1nudA1 SER 248 HA -0.01 0.18 0.65 -0.75 4.49 4.55 1nudA1 SER 248 HB2 -0.22 -0.02 0.01 -0.04 3.95 3.68 1nudA1 SER 248 HB3 -0.16 -0.11 0.01 -0.04 3.93 3.63 1nudA1 TRP 249 H 0.08 0.17 -0.16 -0.55 7.97 7.51 1nudA1 TRP 249 HA -0.06 -0.01 0.35 -0.75 4.62 4.14 1nudA1 TRP 249 HB2 0.36 0.04 -0.03 -0.04 3.23 3.55 1nudA1 TRP 249 HB3 -0.06 -0.09 0.06 -0.04 3.23 3.10 1nudA1 TRP 249 HD1 0.02 0.21 0.15 -0.04 7.22 7.56 1nudA1 TRP 249 HE1 -0.11 0.69 0.12 -0.04 10.20 10.86 1nudA1 TRP 249 HE3 -0.07 -0.12 -0.06 -0.04 7.59 7.31 1nudA1 TRP 249 HZ2 -0.09 0.06 -0.44 -0.04 7.44 6.94 1nudA1 TRP 249 HZ3 -0.04 -0.03 -0.19 -0.04 7.13 6.83 1nudA1 TRP 249 HH2 -0.05 0.05 -0.12 -0.04 7.19 7.03 1nudA1 ASP 250 H -0.09 -0.06 0.15 -0.55 8.40 7.86 1nudA1 ASP 250 HA -0.21 0.37 0.87 -0.75 4.63 4.91 1nudA1 ASP 250 HB2 -0.15 -0.07 -0.08 -0.04 2.71 2.36 1nudA1 ASP 250 HB3 -0.20 -0.09 -0.03 -0.04 2.70 2.33 1nudA1 GLY 251 H -0.68 0.10 0.15 -0.55 8.43 7.45 1nudA1 GLY 251 HA2 -2.16 0.11 0.53 -0.51 4.01 1.98 1nudA1 GLY 251 HA3 -0.65 -0.00 0.41 -0.51 4.01 3.25 1nudA1 SER 252 H -0.12 0.70 0.25 -0.55 8.46 8.74 1nudA1 SER 252 HA 0.09 0.14 0.72 -0.75 4.49 4.69 1nudA1 SER 252 HB2 0.20 0.24 0.06 -0.04 3.95 4.41 1nudA1 SER 252 HB3 0.15 -0.02 0.10 -0.04 3.93 4.12 1nudA1 VAL 253 H -0.07 0.09 -0.06 -0.55 8.24 7.65 1nudA1 VAL 253 HA 0.03 0.20 0.41 -0.75 4.13 4.01 1nudA1 VAL 253 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 1nudA1 VAL 253 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 1nudA1 VAL 253 HG23 0.01 0.05 -0.02 -0.04 0.95 0.94 1nudA1 GLU 254 H -0.01 0.10 -0.18 -0.55 8.60 7.96 1nudA1 GLU 254 HA 0.05 0.16 0.60 -0.75 4.29 4.35 1nudA1 GLU 254 HB2 0.18 0.03 -0.03 -0.04 2.09 2.23 1nudA1 GLU 254 HB3 0.14 0.10 0.05 -0.04 1.99 2.23 1nudA1 GLU 254 HG2 0.01 -0.11 -0.07 -0.04 2.34 2.13 1nudA1 GLU 254 HG3 0.04 0.09 -0.04 -0.04 2.34 2.39 1nudA1 ILE 255 H -0.10 0.04 -0.49 -0.55 8.25 7.15 1nudA1 ILE 255 HA -0.29 0.13 0.38 -0.75 4.18 3.65 1nudA1 ILE 255 HB -0.23 0.05 0.08 -0.04 1.89 1.75 1nudA1 ILE 255 HG12 -1.91 0.04 -0.06 -0.04 1.49 -0.48 1nudA1 ILE 255 HG13 -0.47 -0.14 0.00 -0.04 1.21 0.57 1nudA1 ILE 255 HG23 -0.45 0.02 -0.18 -0.04 0.93 0.28 1nudA1 ILE 255 HD13 -0.46 -0.01 0.00 -0.04 0.88 0.36 1nudA1 LEU 256 H -0.03 0.42 -0.12 -0.55 8.37 8.10 1nudA1 LEU 256 HA 0.06 0.14 0.51 -0.75 4.35 4.30 1nudA1 LEU 256 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 1nudA1 LEU 256 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 1nudA1 LEU 256 HG -0.05 -0.03 0.06 -0.04 1.64 1.57 1nudA1 LEU 256 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1nudA1 LEU 256 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 1nudA1 LYS 257 H 0.06 0.34 -0.19 -0.55 8.42 8.07 1nudA1 LYS 257 HA 0.09 0.08 0.51 -0.75 4.32 4.25 1nudA1 LYS 257 HB2 0.05 0.02 0.11 -0.04 1.87 2.02 1nudA1 LYS 257 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.78 1nudA1 LYS 257 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.44 1nudA1 LYS 257 HG3 0.05 0.14 0.08 -0.04 1.46 1.69 1nudA1 LYS 257 HD2 0.04 -0.07 -0.04 -0.04 1.69 1.57 1nudA1 LYS 257 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1nudA1 LYS 257 HE2 0.05 0.15 0.06 -0.04 2.99 3.20 1nudA1 LYS 257 HE3 0.05 -0.10 -0.01 -0.04 2.99 2.89 1nudA1 ASN 258 H 0.08 0.36 -0.29 -0.55 8.53 8.14 1nudA1 ASN 258 HA 0.06 0.01 0.41 -0.75 4.76 4.49 1nudA1 ASN 258 HB2 0.10 0.14 0.17 -0.04 2.88 3.25 1nudA1 ASN 258 HB3 0.11 0.02 -0.04 -0.04 2.79 2.85 1nudA1 ASN 258 HD21 0.15 -0.07 -0.02 -0.04 7.03 7.04 1nudA1 ASN 258 HD22 0.22 0.02 -0.02 -0.04 7.74 7.92 1nudA1 TRP 259 H 0.24 0.20 -0.50 -0.55 7.97 7.37 1nudA1 TRP 259 HA -0.03 0.21 0.34 -0.75 4.62 4.38 1nudA1 TRP 259 HB2 -0.06 0.11 0.15 -0.04 3.23 3.38 1nudA1 TRP 259 HB3 -0.04 0.09 0.16 -0.04 3.23 3.40 1nudA1 TRP 259 HD1 -0.03 0.19 -0.11 -0.04 7.22 7.23 1nudA1 TRP 259 HE1 -0.01 0.46 -0.47 -0.04 10.20 10.14 1nudA1 TRP 259 HE3 -0.02 -0.00 -0.04 -0.04 7.59 7.48 1nudA1 TRP 259 HZ2 -0.01 0.25 -0.05 -0.04 7.44 7.58 1nudA1 TRP 259 HZ3 -0.03 -0.00 -0.10 -0.04 7.13 6.95 1nudA1 TRP 259 HH2 -0.03 0.01 -0.08 -0.04 7.19 7.05 1nudA1 LYS 260 H 0.19 0.43 -0.11 -0.55 8.42 8.39 1nudA1 LYS 260 HA -0.48 0.04 0.37 -0.75 4.32 3.49 1nudA1 LYS 260 HB2 0.04 -0.00 0.10 -0.04 1.87 1.96 1nudA1 LYS 260 HB3 0.04 0.03 0.14 -0.04 1.79 1.95 1nudA1 LYS 260 HG2 -0.07 0.03 -0.41 -0.04 1.46 0.96 1nudA1 LYS 260 HG3 -0.11 -0.00 0.01 -0.04 1.46 1.31 1nudA1 LYS 260 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1nudA1 LYS 260 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1nudA1 LYS 260 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1nudA1 LYS 260 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1nudA1 LYS 261 H -0.02 0.57 -0.30 -0.55 8.42 8.11 1nudA1 LYS 261 HA -0.05 -0.01 0.46 -0.75 4.32 3.96 1nudA1 LYS 261 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1nudA1 LYS 261 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 1nudA1 LYS 261 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.27 1nudA1 LYS 261 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 1nudA1 LYS 261 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1nudA1 LYS 261 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1nudA1 LYS 261 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1nudA1 LYS 261 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1nudA1 SER 262 H -0.07 0.64 -0.17 -0.55 8.46 8.31 1nudA1 SER 262 HA -0.05 0.06 0.57 -0.75 4.49 4.31 1nudA1 SER 262 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.98 1nudA1 SER 262 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 1nudA1 GLY 263 H -0.16 0.29 -0.78 -0.55 8.43 7.23 1nudA1 GLY 263 HA2 -0.20 0.02 0.27 -0.51 4.01 3.59 1nudA1 GLY 263 HA3 -0.13 -0.01 0.38 -0.51 4.01 3.74 1nudA1 LEU 264 H -0.56 0.28 -0.03 -0.55 8.37 7.51 1nudA1 LEU 264 HA -1.67 0.00 0.15 -0.75 4.35 2.08 1nudA1 LEU 264 HB2 -0.30 0.12 0.02 -0.04 1.64 1.44 1nudA1 LEU 264 HB3 -0.47 0.10 0.13 -0.04 1.64 1.36 1nudA1 LEU 264 HG -0.49 -0.11 -0.28 -0.04 1.64 0.71 1nudA1 LEU 264 HD13 -0.22 -0.00 -0.05 -0.04 0.93 0.62 1nudA1 LEU 264 HD23 -1.84 0.00 -0.10 -0.04 0.89 -1.08 1nudA1 SER 265 H -0.21 0.07 -0.34 -0.55 8.46 7.44 1nudA1 SER 265 HA 0.02 0.14 0.75 -0.75 4.49 4.64 1nudA1 SER 265 HB2 -0.05 0.19 -0.01 -0.04 3.95 4.05 1nudA1 SER 265 HB3 -0.02 -0.10 0.01 -0.04 3.93 3.78 1nudA1 PRO 266 HA 0.18 0.20 0.30 -0.51 4.44 4.61 1nudA1 PRO 266 HB2 0.06 -0.05 -0.01 -0.04 2.28 2.24 1nudA1 PRO 266 HB3 0.09 -0.09 -0.09 -0.04 2.02 1.89 1nudA1 PRO 266 HG2 0.08 -0.04 0.03 -0.04 2.03 2.06 1nudA1 PRO 266 HG3 0.12 0.09 0.00 -0.04 2.03 2.21 1nudA1 PRO 266 HD2 0.06 0.03 0.15 -0.04 3.68 3.87 1nudA1 PRO 266 HD3 0.08 0.21 0.23 -0.04 3.65 4.12 1nudA1 VAL 267 H 0.08 0.71 0.35 -0.55 8.24 8.83 1nudA1 VAL 267 HA 0.07 0.10 0.68 -0.75 4.13 4.22 1nudA1 VAL 267 HB -0.13 -0.08 0.17 -0.04 2.12 2.04 1nudA1 VAL 267 HG13 -0.05 -0.05 -0.16 -0.04 0.97 0.67 1nudA1 VAL 267 HG23 0.11 0.09 0.05 -0.04 0.95 1.17 1nudA1 ARG 268 H -0.03 0.25 0.19 -0.55 8.46 8.31 1nudA1 ARG 268 HA -0.17 0.10 0.94 -0.75 4.34 4.45 1nudA1 ARG 268 HB2 -0.53 0.05 0.21 -0.04 1.90 1.59 1nudA1 ARG 268 HB3 -2.32 -0.01 -0.00 -0.04 1.80 -0.58 1nudA1 ARG 268 HG2 -0.22 -0.06 -0.14 -0.04 1.67 1.20 1nudA1 ARG 268 HG3 -0.16 0.15 -0.21 -0.04 1.67 1.41 1nudA1 ARG 268 HD2 -0.23 0.14 0.05 -0.04 3.22 3.14 1nudA1 ARG 268 HD3 -0.21 -0.04 -0.05 -0.04 3.22 2.88 1nudA1 TYR 269 H 0.30 0.42 0.23 -0.55 8.29 8.68 1nudA1 TYR 269 HA 0.04 0.20 0.56 -0.75 4.56 4.61 1nudA1 TYR 269 HB2 -0.03 0.03 -0.02 -0.04 3.06 2.99 1nudA1 TYR 269 HB3 -0.05 0.02 0.03 -0.04 2.98 2.94 1nudA1 TYR 269 HD2 0.10 0.06 -0.22 -0.04 7.15 7.05 1nudA1 TYR 269 HE2 0.08 0.14 -0.27 -0.04 6.85 6.77 1nudA1 GLY 270 H -0.06 0.66 0.34 -0.55 8.43 8.82 1nudA1 GLY 270 HA2 -0.22 0.19 1.00 -0.51 4.01 4.47 1nudA1 GLY 270 HA3 -0.58 0.01 0.24 -0.51 4.01 3.18 1nudA1 GLN 271 H -0.65 0.17 0.23 -0.55 8.47 7.67 1nudA1 GLN 271 HA -0.44 0.20 0.70 -0.75 4.36 4.06 1nudA1 GLN 271 HB2 -1.23 0.02 0.01 -0.04 2.15 0.92 1nudA1 GLN 271 HB3 -0.07 -0.07 0.13 -0.04 2.02 1.98 1nudA1 GLN 271 HG2 -1.82 0.02 0.07 -0.04 2.40 0.63 1nudA1 GLN 271 HG3 -0.76 0.08 -0.38 -0.04 2.39 1.28 1nudA1 GLN 271 HE21 0.14 -0.08 0.03 -0.04 6.97 7.01 1nudA1 GLN 271 HE22 -0.34 0.38 0.19 -0.04 7.69 7.89 1nudA1 CYS 272 H 0.94 0.22 0.14 -0.55 8.50 9.25 1nudA1 CYS 272 HA 0.55 0.06 0.32 -0.75 4.58 4.76 1nudA1 CYS 272 HB2 0.47 0.28 0.22 -0.04 2.97 3.91 1nudA1 CYS 272 HB3 1.05 0.06 0.21 -0.04 2.97 4.25 1nudA1 TRP 273 H 0.37 0.10 -0.18 -0.55 7.97 7.72 1nudA1 TRP 273 HA -0.09 0.10 0.37 -0.75 4.62 4.25 1nudA1 TRP 273 HB2 -0.20 0.06 -0.05 -0.04 3.23 3.00 1nudA1 TRP 273 HB3 0.06 0.01 -0.01 -0.04 3.23 3.25 1nudA1 TRP 273 HD1 -0.43 -0.00 -0.39 -0.04 7.22 6.35 1nudA1 TRP 273 HE1 0.29 0.17 -0.11 -0.04 10.20 10.50 1nudA1 TRP 273 HE3 0.14 -0.05 -0.04 -0.04 7.59 7.60 1nudA1 TRP 273 HZ2 0.09 0.07 -0.28 -0.04 7.44 7.28 1nudA1 TRP 273 HZ3 -0.55 -0.04 -0.03 -0.04 7.13 6.47 1nudA1 TRP 273 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.04 1nudA1 VAL 274 H -0.89 0.24 -0.18 -0.55 8.24 6.86 1nudA1 VAL 274 HA -0.86 0.10 0.40 -0.75 4.13 3.02 1nudA1 VAL 274 HB -0.68 -0.04 0.16 -0.04 2.12 1.51 1nudA1 VAL 274 HG13 -0.45 0.03 -0.07 -0.04 0.97 0.45 1nudA1 VAL 274 HG23 -0.68 0.02 0.09 -0.04 0.95 0.35 1nudA1 PHE 275 H -0.09 0.42 -0.15 -0.55 8.34 7.98 1nudA1 PHE 275 HA -0.13 0.10 0.28 -0.75 4.62 4.11 1nudA1 PHE 275 HB2 0.02 0.10 0.01 -0.04 3.15 3.25 1nudA1 PHE 275 HB3 -0.00 -0.04 -0.24 -0.04 3.06 2.74 1nudA1 PHE 275 HD2 -0.02 0.04 -0.57 -0.04 7.28 6.69 1nudA1 PHE 275 HE2 -0.11 0.03 -0.25 -0.04 7.38 7.02 1nudA1 PHE 275 HZ -0.02 -0.03 -0.30 -0.04 7.32 6.93 1nudA1 ALA 276 H 0.07 0.64 -0.17 -0.55 8.40 8.40 1nudA1 ALA 276 HA 0.06 -0.02 0.27 -0.75 4.34 3.89 1nudA1 ALA 276 HB3 0.00 0.05 -0.12 -0.04 1.41 1.30 1nudA1 GLY 277 H -0.39 0.46 -0.44 -0.55 8.43 7.51 1nudA1 GLY 277 HA2 -0.04 0.03 0.30 -0.51 4.01 3.80 1nudA1 GLY 277 HA3 -0.92 0.06 0.17 -0.51 4.01 2.80 1nudA1 THR 278 H -0.07 0.58 -0.17 -0.55 8.28 8.08 1nudA1 THR 278 HA 0.14 0.00 0.46 -0.75 4.39 4.24 1nudA1 THR 278 HB -0.09 0.09 0.10 -0.04 4.32 4.39 1nudA1 THR 278 HG23 -0.11 -0.00 -0.05 -0.04 1.22 1.02 1nudA1 LEU 279 H 0.01 0.75 -0.06 -0.55 8.37 8.53 1nudA1 LEU 279 HA 0.01 0.03 0.33 -0.75 4.35 3.96 1nudA1 LEU 279 HB2 0.05 0.00 -0.02 -0.04 1.64 1.64 1nudA1 LEU 279 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 1nudA1 LEU 279 HG 0.05 0.02 -0.39 -0.04 1.64 1.29 1nudA1 LEU 279 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 1nudA1 LEU 279 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.71 1nudA1 ASN 280 H 0.05 0.43 -0.53 -0.55 8.53 7.94 1nudA1 ASN 280 HA -0.02 0.04 0.42 -0.75 4.76 4.45 1nudA1 ASN 280 HB2 0.00 0.11 0.01 -0.04 2.88 2.96 1nudA1 ASN 280 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 1nudA1 ASN 280 HD21 -0.63 0.14 -0.10 -0.04 7.03 6.40 1nudA1 ASN 280 HD22 -1.12 -0.02 -0.26 -0.04 7.74 6.31 1nudA1 THR 281 H 0.10 0.33 -0.41 -0.55 8.28 7.76 1nudA1 THR 281 HA 0.02 0.03 0.49 -0.75 4.39 4.17 1nudA1 THR 281 HB 0.11 0.13 0.17 -0.04 4.32 4.69 1nudA1 THR 281 HG23 0.09 -0.05 -0.16 -0.04 1.22 1.05 1nudA1 ALA 282 H 0.03 0.52 -0.07 -0.55 8.40 8.33 1nudA1 ALA 282 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1nudA1 ALA 282 HB3 -0.00 0.03 0.06 -0.04 1.41 1.47 1nudA1 LEU 283 H 0.03 0.31 -0.39 -0.55 8.37 7.77 1nudA1 LEU 283 HA 0.08 0.02 0.50 -0.75 4.35 4.20 1nudA1 LEU 283 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 1nudA1 LEU 283 HB3 0.09 0.17 -0.05 -0.04 1.64 1.80 1nudA1 LEU 283 HG 0.05 0.13 0.00 -0.04 1.64 1.79 1nudA1 LEU 283 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 1nudA1 LEU 283 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 1nudA1 ARG 284 H -0.01 0.43 -0.03 -0.55 8.46 8.30 1nudA1 ARG 284 HA 0.07 0.15 0.39 -0.75 4.34 4.19 1nudA1 ARG 284 HB2 -0.10 -0.07 0.11 -0.04 1.90 1.81 1nudA1 ARG 284 HB3 -0.05 0.16 0.04 -0.04 1.80 1.91 1nudA1 ARG 284 HG2 0.00 0.17 0.12 -0.04 1.67 1.91 1nudA1 ARG 284 HG3 -0.13 0.06 0.13 -0.04 1.67 1.69 1nudA1 ARG 284 HD2 -0.37 -0.12 -0.04 -0.04 3.22 2.65 1nudA1 ARG 284 HD3 -0.08 -0.04 -0.25 -0.04 3.22 2.81 1nudA1 SER 285 H 0.06 0.31 -0.50 -0.55 8.46 7.79 1nudA1 SER 285 HA 0.28 0.07 0.46 -0.75 4.49 4.55 1nudA1 SER 285 HB2 0.14 -0.11 0.05 -0.04 3.95 3.98 1nudA1 SER 285 HB3 0.09 -0.02 0.10 -0.04 3.93 4.06 1nudA1 LEU 286 H 0.14 0.35 -0.14 -0.55 8.37 8.17 1nudA1 LEU 286 HA 0.15 0.05 0.56 -0.75 4.35 4.35 1nudA1 LEU 286 HB2 0.22 0.05 0.15 -0.04 1.64 2.01 1nudA1 LEU 286 HB3 0.29 -0.09 0.15 -0.04 1.64 1.95 1nudA1 LEU 286 HG 0.09 0.29 0.13 -0.04 1.64 2.11 1nudA1 LEU 286 HD13 0.12 -0.03 -0.04 -0.04 0.93 0.94 1nudA1 LEU 286 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1nudA1 GLY 287 H 0.23 0.28 -0.56 -0.55 8.43 7.84 1nudA1 GLY 287 HA2 0.30 0.11 0.21 -0.51 4.01 4.12 1nudA1 GLY 287 HA3 0.38 0.12 0.80 -0.51 4.01 4.80 1nudA1 ILE 288 H 0.17 0.49 0.02 -0.55 8.25 8.38 1nudA1 ILE 288 HA 0.02 0.15 0.81 -0.75 4.18 4.41 1nudA1 ILE 288 HB 0.07 -0.05 0.08 -0.04 1.89 1.94 1nudA1 ILE 288 HG12 -0.64 -0.01 -0.06 -0.04 1.49 0.75 1nudA1 ILE 288 HG13 -0.15 0.01 -0.18 -0.04 1.21 0.84 1nudA1 ILE 288 HG23 0.19 0.04 -0.13 -0.04 0.93 0.98 1nudA1 ILE 288 HD13 -0.22 -0.02 -0.05 -0.04 0.88 0.55 1nudA1 PRO 289 HA 0.11 0.37 0.49 -0.51 4.44 4.89 1nudA1 PRO 289 HB2 0.05 -0.13 0.11 -0.04 2.28 2.27 1nudA1 PRO 289 HB3 -0.07 -0.05 0.04 -0.04 2.02 1.90 1nudA1 PRO 289 HG2 -0.00 0.19 0.11 -0.04 2.03 2.28 1nudA1 PRO 289 HG3 -0.07 0.01 0.05 -0.04 2.03 1.98 1nudA1 PRO 289 HD2 0.20 0.22 0.35 -0.04 3.68 4.40 1nudA1 PRO 289 HD3 0.10 0.28 0.34 -0.04 3.65 4.33 1nudA1 SER 290 H 0.19 0.62 0.46 -0.55 8.46 9.18 1nudA1 SER 290 HA 0.32 0.21 0.76 -0.75 4.49 5.03 1nudA1 SER 290 HB2 0.07 -0.11 0.07 -0.04 3.95 3.94 1nudA1 SER 290 HB3 0.16 0.05 -0.18 -0.04 3.93 3.92 1nudA1 ARG 291 H -0.10 0.41 0.37 -0.55 8.46 8.59 1nudA1 ARG 291 HA -0.01 0.16 0.78 -0.75 4.34 4.51 1nudA1 ARG 291 HB2 -0.04 -0.02 0.15 -0.04 1.90 1.94 1nudA1 ARG 291 HB3 -0.15 0.06 -0.11 -0.04 1.80 1.56 1nudA1 ARG 291 HG2 -1.11 0.03 -0.02 -0.04 1.67 0.54 1nudA1 ARG 291 HG3 -0.50 -0.01 -0.25 -0.04 1.67 0.87 1nudA1 ARG 291 HD2 -0.35 0.03 -0.09 -0.04 3.22 2.77 1nudA1 ARG 291 HD3 -1.22 -0.01 -0.11 -0.04 3.22 1.85 1nudA1 VAL 292 H 0.01 0.14 0.23 -0.55 8.24 8.07 1nudA1 VAL 292 HA -0.06 0.23 1.01 -0.75 4.13 4.55 1nudA1 VAL 292 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 1nudA1 VAL 292 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 1nudA1 VAL 292 HG23 0.09 0.00 -0.15 -0.04 0.95 0.85 1nudA1 ILE 293 H -0.27 0.76 0.41 -0.55 8.25 8.60 1nudA1 ILE 293 HA -0.25 0.34 1.08 -0.75 4.18 4.60 1nudA1 ILE 293 HB -1.09 -0.07 -0.07 -0.04 1.89 0.62 1nudA1 ILE 293 HG12 -0.18 -0.03 -0.38 -0.04 1.49 0.85 1nudA1 ILE 293 HG13 0.04 0.01 -0.27 -0.04 1.21 0.95 1nudA1 ILE 293 HG23 -0.55 -0.00 -0.27 -0.04 0.93 0.07 1nudA1 ILE 293 HD13 -0.19 0.03 -0.24 -0.04 0.88 0.43 1nudA1 THR 294 H -0.25 0.82 0.37 -0.55 8.28 8.67 1nudA1 THR 294 HA -0.45 0.22 1.08 -0.75 4.39 4.49 1nudA1 THR 294 HB -0.06 -0.08 0.14 -0.04 4.32 4.28 1nudA1 THR 294 HG23 -0.71 -0.01 -0.33 -0.04 1.22 0.13 1nudA1 ASN 295 H -0.51 0.67 0.25 -0.55 8.53 8.39 1nudA1 ASN 295 HA -0.17 0.10 0.74 -0.75 4.76 4.67 1nudA1 ASN 295 HB2 -0.63 -0.02 -0.09 -0.04 2.88 2.10 1nudA1 ASN 295 HB3 -0.28 -0.01 0.11 -0.04 2.79 2.57 1nudA1 ASN 295 HD21 0.09 0.47 -0.16 -0.04 7.03 7.39 1nudA1 ASN 295 HD22 0.32 -0.14 -0.13 -0.04 7.74 7.75 1nudA1 PHE 296 H 0.24 0.50 0.09 -0.55 8.34 8.62 1nudA1 PHE 296 HA 0.24 0.09 0.86 -0.75 4.62 5.06 1nudA1 PHE 296 HB2 0.13 0.08 -0.04 -0.04 3.15 3.29 1nudA1 PHE 296 HB3 0.17 -0.05 -0.03 -0.04 3.06 3.11 1nudA1 PHE 296 HD2 0.14 0.14 -0.23 -0.04 7.28 7.29 1nudA1 PHE 296 HE2 -0.07 -0.06 -0.59 -0.04 7.38 6.62 1nudA1 PHE 296 HZ -0.10 0.01 -0.37 -0.04 7.32 6.82 1nudA1 ASN 297 H 0.31 0.43 -0.16 -0.55 8.53 8.57 1nudA1 ASN 297 HA 0.19 0.17 0.30 -0.75 4.76 4.67 1nudA1 ASN 297 HB2 0.14 0.18 -0.05 -0.04 2.88 3.11 1nudA1 ASN 297 HB3 0.10 -0.08 0.28 -0.04 2.79 3.05 1nudA1 ASN 297 HD21 0.09 -0.12 -0.03 -0.04 7.03 6.92 1nudA1 ASN 297 HD22 0.07 0.62 -0.01 -0.04 7.74 8.38 1nudA1 SER 298 H 0.20 0.11 -0.16 -0.55 8.46 8.06 1nudA1 SER 298 HA 0.05 0.35 0.63 -0.75 4.49 4.77 1nudA1 SER 298 HB2 0.16 0.06 -0.08 -0.04 3.95 4.05 1nudA1 SER 298 HB3 0.05 -0.13 -0.07 -0.04 3.93 3.73 1nudA1 ALA 299 H -0.06 0.44 0.30 -0.55 8.40 8.53 1nudA1 ALA 299 HA 0.01 0.19 0.91 -0.75 4.34 4.69 1nudA1 ALA 299 HB3 -0.01 0.07 -0.05 -0.04 1.41 1.38 1nudA1 HIS 300 H 0.07 0.52 0.22 -0.55 8.41 8.67 1nudA1 HIS 300 HA -0.08 0.21 0.89 -0.75 4.63 4.90 1nudA1 HIS 300 HB2 -0.26 0.01 -0.08 -0.04 3.26 2.89 1nudA1 HIS 300 HB3 -0.00 -0.07 0.23 -0.04 3.20 3.31 1nudA1 HIS 300 HD2 0.24 0.10 -0.38 -0.04 6.97 6.88 1nudA1 HIS 300 HE1 -0.05 0.12 -0.02 -0.04 7.75 7.76 1nudA1 ASP 301 H 0.10 0.26 -0.11 -0.55 8.40 8.11 1nudA1 ASP 301 HA 0.04 0.03 0.55 -0.75 4.63 4.50 1nudA1 ASP 301 HB2 0.05 0.07 -0.05 -0.04 2.71 2.74 1nudA1 ASP 301 HB3 0.10 0.07 0.06 -0.04 2.70 2.89 1nudA1 THR 302 H -0.02 0.06 0.22 -0.55 8.28 7.99 1nudA1 THR 302 HA 0.01 0.28 0.89 -0.75 4.39 4.81 1nudA1 THR 302 HB -0.07 -0.09 0.01 -0.04 4.32 4.12 1nudA1 THR 302 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.12 1nudA1 ASP 303 H 0.00 -0.00 0.07 -0.55 8.40 7.92 1nudA1 ASP 303 HA -0.01 0.28 0.77 -0.75 4.63 4.92 1nudA1 ASP 303 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 1nudA1 ASP 303 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1nudA1 ARG 304 H 0.03 0.15 -0.65 -0.55 8.46 7.44 1nudA1 ARG 304 HA 0.03 -0.06 0.18 -0.75 4.34 3.74 1nudA1 ARG 304 HB2 -0.00 0.14 -0.10 -0.04 1.90 1.89 1nudA1 ARG 304 HB3 -0.00 0.03 0.13 -0.04 1.80 1.92 1nudA1 ARG 304 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.57 1nudA1 ARG 304 HG3 0.01 0.05 -0.12 -0.04 1.67 1.57 1nudA1 ARG 304 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 1nudA1 ARG 304 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1nudA1 ASN 305 H 0.03 -0.11 -0.22 -0.55 8.53 7.68 1nudA1 ASN 305 HA -0.01 0.35 0.89 -0.75 4.76 5.24 1nudA1 ASN 305 HB2 0.04 -0.00 0.12 -0.04 2.88 3.00 1nudA1 ASN 305 HB3 0.02 0.18 -0.06 -0.04 2.79 2.90 1nudA1 ASN 305 HD21 0.04 -0.08 -0.04 -0.04 7.03 6.92 1nudA1 ASN 305 HD22 0.03 0.12 -0.04 -0.04 7.74 7.80 1nudA1 LEU 306 H 0.02 0.02 -0.06 -0.55 8.37 7.80 1nudA1 LEU 306 HA 0.06 -0.00 0.26 -0.75 4.35 3.91 1nudA1 LEU 306 HB2 -0.20 0.16 -0.34 -0.04 1.64 1.22 1nudA1 LEU 306 HB3 -0.17 0.00 0.22 -0.04 1.64 1.66 1nudA1 LEU 306 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 1nudA1 LEU 306 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1nudA1 LEU 306 HD23 -0.59 0.00 -0.11 -0.04 0.89 0.15 1nudA1 SER 307 H 0.08 0.02 -0.25 -0.55 8.46 7.76 1nudA1 SER 307 HA 0.12 0.27 0.83 -0.75 4.49 4.95 1nudA1 SER 307 HB2 0.14 0.11 -0.12 -0.04 3.95 4.04 1nudA1 SER 307 HB3 0.11 -0.05 -0.13 -0.04 3.93 3.82 1nudA1 VAL 308 H 0.06 0.79 0.27 -0.55 8.24 8.81 1nudA1 VAL 308 HA 0.06 0.09 0.95 -0.75 4.13 4.47 1nudA1 VAL 308 HB 0.05 0.01 -0.18 -0.04 2.12 1.96 1nudA1 VAL 308 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.58 1nudA1 VAL 308 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1nudA1 ASP 309 H 0.07 0.09 0.10 -0.55 8.40 8.11 1nudA1 ASP 309 HA 0.10 0.37 1.07 -0.75 4.63 5.41 1nudA1 ASP 309 HB2 0.11 -0.08 0.03 -0.04 2.71 2.74 1nudA1 ASP 309 HB3 -0.14 0.01 -0.09 -0.04 2.70 2.45 1nudA1 VAL 310 H -0.04 0.53 0.31 -0.55 8.24 8.49 1nudA1 VAL 310 HA 0.00 0.14 0.89 -0.75 4.13 4.41 1nudA1 VAL 310 HB -0.10 0.06 0.02 -0.04 2.12 2.07 1nudA1 VAL 310 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.66 1nudA1 VAL 310 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 1nudA1 TYR 311 H 0.11 0.20 0.20 -0.55 8.29 8.26 1nudA1 TYR 311 HA 0.04 0.35 1.09 -0.75 4.56 5.29 1nudA1 TYR 311 HB2 -0.15 -0.07 -0.03 -0.04 3.06 2.77 1nudA1 TYR 311 HB3 -0.04 0.07 -0.04 -0.04 2.98 2.93 1nudA1 TYR 311 HD2 -0.08 0.02 -0.19 -0.04 7.15 6.86 1nudA1 TYR 311 HE2 -0.38 0.01 -0.19 -0.04 6.85 6.25 1nudA1 TYR 312 H 0.17 0.46 0.33 -0.55 8.29 8.70 1nudA1 TYR 312 HA -0.00 0.32 0.72 -0.75 4.56 4.83 1nudA1 TYR 312 HB2 -0.04 -0.01 -0.06 -0.04 3.06 2.92 1nudA1 TYR 312 HB3 -0.01 -0.00 -0.02 -0.04 2.98 2.91 1nudA1 TYR 312 HD2 -0.02 0.04 -0.43 -0.04 7.15 6.69 1nudA1 TYR 312 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.59 1nudA1 ASP 313 H 0.15 0.23 0.21 -0.55 8.40 8.44 1nudA1 ASP 313 HA 0.02 0.27 0.98 -0.75 4.63 5.15 1nudA1 ASP 313 HB2 0.04 -0.01 0.24 -0.04 2.71 2.94 1nudA1 ASP 313 HB3 0.06 0.10 0.05 -0.04 2.70 2.87 1nudA1 PRO 314 HA 0.09 0.13 0.39 -0.51 4.44 4.54 1nudA1 PRO 314 HB2 0.09 0.02 -0.01 -0.04 2.28 2.35 1nudA1 PRO 314 HB3 0.14 0.08 0.06 -0.04 2.02 2.27 1nudA1 PRO 314 HG2 0.20 0.02 0.03 -0.04 2.03 2.24 1nudA1 PRO 314 HG3 0.26 0.07 -0.03 -0.04 2.03 2.29 1nudA1 PRO 314 HD2 0.06 0.07 0.20 -0.04 3.68 3.96 1nudA1 PRO 314 HD3 0.02 0.18 -0.01 -0.04 3.65 3.80 1nudA1 MET 315 H 0.07 -0.00 -0.42 -0.55 8.47 7.57 1nudA1 MET 315 HA 0.05 0.18 0.63 -0.75 4.52 4.62 1nudA1 MET 315 HB2 0.08 -0.07 -0.02 -0.04 2.15 2.09 1nudA1 MET 315 HB3 0.05 0.07 0.03 -0.04 2.03 2.14 1nudA1 MET 315 HG2 0.05 -0.07 -0.04 -0.04 2.63 2.52 1nudA1 MET 315 HG3 0.03 0.03 -0.02 -0.04 2.56 2.56 1nudA1 MET 315 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1nudA1 GLY 316 H 0.09 0.41 -0.30 -0.55 8.43 8.07 1nudA1 GLY 316 HA2 0.06 0.02 0.13 -0.51 4.01 3.71 1nudA1 GLY 316 HA3 0.09 0.27 0.41 -0.51 4.01 4.27 1nudA1 ASN 317 H 0.15 -0.12 -0.06 -0.55 8.53 7.95 1nudA1 ASN 317 HA 0.26 0.25 0.72 -0.75 4.76 5.24 1nudA1 ASN 317 HB2 0.11 -0.18 0.01 -0.04 2.88 2.79 1nudA1 ASN 317 HB3 0.04 0.21 -0.04 -0.04 2.79 2.96 1nudA1 ASN 317 HD21 0.16 0.05 -0.11 -0.04 7.03 7.09 1nudA1 ASN 317 HD22 0.14 -0.14 -0.09 -0.04 7.74 7.61 1nudA1 PRO 318 HA -0.47 0.16 0.60 -0.51 4.44 4.23 1nudA1 PRO 318 HB2 -0.53 -0.02 -0.02 -0.04 2.28 1.66 1nudA1 PRO 318 HB3 -0.29 0.06 0.06 -0.04 2.02 1.81 1nudA1 PRO 318 HG2 -0.09 0.02 -0.00 -0.04 2.03 1.92 1nudA1 PRO 318 HG3 0.18 0.07 -0.08 -0.04 2.03 2.15 1nudA1 PRO 318 HD2 -1.16 0.04 0.14 -0.04 3.68 2.66 1nudA1 PRO 318 HD3 0.13 0.24 0.16 -0.04 3.65 4.14 1nudA1 LEU 319 H -0.38 0.52 0.26 -0.55 8.37 8.22 1nudA1 LEU 319 HA -0.28 0.19 0.86 -0.75 4.35 4.37 1nudA1 LEU 319 HB2 -0.08 -0.05 -0.25 -0.04 1.64 1.22 1nudA1 LEU 319 HB3 -0.14 -0.03 -0.17 -0.04 1.64 1.26 1nudA1 LEU 319 HG -0.04 0.05 -0.50 -0.04 1.64 1.11 1nudA1 LEU 319 HD13 0.11 -0.00 -0.26 -0.04 0.93 0.74 1nudA1 LEU 319 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 1nudA1 ASP 320 H -0.20 0.22 -0.01 -0.55 8.40 7.86 1nudA1 ASP 320 HA -0.14 0.17 0.80 -0.75 4.63 4.71 1nudA1 ASP 320 HB2 -0.16 -0.01 0.06 -0.04 2.71 2.56 1nudA1 ASP 320 HB3 -0.14 0.00 0.19 -0.04 2.70 2.71 1nudA1 LYS 321 H -0.19 0.17 -0.24 -0.55 8.42 7.60 1nudA1 LYS 321 HA -0.29 0.25 0.84 -0.75 4.32 4.36 1nudA1 LYS 321 HB2 -0.45 -0.03 -0.15 -0.04 1.87 1.20 1nudA1 LYS 321 HB3 -0.95 -0.04 -0.09 -0.04 1.79 0.68 1nudA1 LYS 321 HG2 -0.90 -0.00 -0.13 -0.04 1.46 0.39 1nudA1 LYS 321 HG3 -0.58 0.03 0.01 -0.04 1.46 0.88 1nudA1 LYS 321 HD2 -1.20 -0.02 -0.12 -0.04 1.69 0.31 1nudA1 LYS 321 HD3 -1.56 -0.03 -0.15 -0.04 1.68 -0.10 1nudA1 LYS 321 HE2 -1.92 0.02 -0.13 -0.04 2.99 0.92 1nudA1 LYS 321 HE3 -0.89 -0.01 -0.10 -0.04 2.99 1.96 1nudA1 GLY 322 H -0.09 0.08 0.06 -0.55 8.43 7.93 1nudA1 GLY 322 HA2 -0.13 0.14 0.84 -0.51 4.01 4.36 1nudA1 GLY 322 HA3 0.10 0.02 0.31 -0.51 4.01 3.93 1nudA1 SER 323 H -0.08 0.10 0.18 -0.55 8.46 8.12 1nudA1 SER 323 HA -0.09 0.13 0.45 -0.75 4.49 4.22 1nudA1 SER 323 HB2 -0.10 0.04 0.09 -0.04 3.95 3.94 1nudA1 SER 323 HB3 -0.08 0.03 0.11 -0.04 3.93 3.95 1nudA1 ASP 324 H -0.03 -0.14 -0.22 -0.55 8.40 7.46 1nudA1 ASP 324 HA -0.15 0.34 0.71 -0.75 4.63 4.78 1nudA1 ASP 324 HB2 0.02 -0.12 0.16 -0.04 2.71 2.72 1nudA1 ASP 324 HB3 0.02 -0.02 0.14 -0.04 2.70 2.79 1nudA1 SER 325 H 0.05 0.20 0.23 -0.55 8.46 8.39 1nudA1 SER 325 HA 0.06 0.09 0.42 -0.75 4.49 4.31 1nudA1 SER 325 HB2 0.10 0.03 0.05 -0.04 3.95 4.09 1nudA1 SER 325 HB3 0.05 0.24 -0.23 -0.04 3.93 3.95 1nudA1 VAL 326 H 0.10 0.22 0.06 -0.55 8.24 8.08 1nudA1 VAL 326 HA 0.16 0.26 0.97 -0.75 4.13 4.76 1nudA1 VAL 326 HB 0.08 -0.04 0.03 -0.04 2.12 2.15 1nudA1 VAL 326 HG13 0.11 0.02 -0.36 -0.04 0.97 0.70 1nudA1 VAL 326 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.66 1nudA1 TRP 327 H 0.38 0.67 0.18 -0.55 7.97 8.65 1nudA1 TRP 327 HA -0.09 0.13 0.55 -0.75 4.62 4.46 1nudA1 TRP 327 HB2 -0.02 -0.02 0.01 -0.04 3.23 3.16 1nudA1 TRP 327 HB3 -0.11 0.00 0.05 -0.04 3.23 3.13 1nudA1 TRP 327 HD1 -0.12 -0.10 -0.30 -0.04 7.22 6.66 1nudA1 TRP 327 HE1 -0.21 0.03 -0.08 -0.04 10.20 9.89 1nudA1 TRP 327 HE3 0.05 0.22 0.13 -0.04 7.59 7.94 1nudA1 TRP 327 HZ2 -0.75 0.07 -0.05 -0.04 7.44 6.67 1nudA1 TRP 327 HZ3 0.32 -0.18 0.09 -0.04 7.13 7.31 1nudA1 TRP 327 HH2 -1.00 -0.03 -0.03 -0.04 7.19 6.09 1nudA1 ASN 328 H 0.16 0.71 0.35 -0.55 8.53 9.20 1nudA1 ASN 328 HA 0.27 0.02 0.53 -0.75 4.76 4.83 1nudA1 ASN 328 HB2 0.35 0.03 0.26 -0.04 2.88 3.47 1nudA1 ASN 328 HB3 0.45 0.10 0.17 -0.04 2.79 3.47 1nudA1 ASN 328 HD21 0.16 -0.02 0.01 -0.04 7.03 7.14 1nudA1 ASN 328 HD22 0.23 -0.09 0.12 -0.04 7.74 7.95 1nudA1 PHE 329 H 0.29 0.21 -0.11 -0.55 8.34 8.18 1nudA1 PHE 329 HA 0.03 0.22 0.58 -0.75 4.62 4.69 1nudA1 PHE 329 HB2 -0.73 0.05 -0.11 -0.04 3.15 2.32 1nudA1 PHE 329 HB3 -0.07 0.20 -0.32 -0.04 3.06 2.83 1nudA1 PHE 329 HD2 0.10 0.22 -0.26 -0.04 7.28 7.30 1nudA1 PHE 329 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.29 1nudA1 PHE 329 HZ -0.63 -0.00 -0.03 -0.04 7.32 6.61 1nudA1 HIS 330 H 0.16 0.74 0.29 -0.55 8.41 9.05 1nudA1 HIS 330 HA 0.41 0.02 0.79 -0.75 4.63 5.11 1nudA1 HIS 330 HB2 -0.08 0.02 -0.11 -0.04 3.26 3.05 1nudA1 HIS 330 HB3 0.11 0.04 0.03 -0.04 3.20 3.34 1nudA1 HIS 330 HD2 0.26 0.03 -0.15 -0.04 6.97 7.06 1nudA1 HIS 330 HE1 0.08 -0.11 0.05 -0.04 7.75 7.72 1nudA1 VAL 331 H 0.14 0.05 0.13 -0.55 8.24 8.01 1nudA1 VAL 331 HA -0.38 0.48 1.17 -0.75 4.13 4.65 1nudA1 VAL 331 HB 0.21 -0.19 -0.20 -0.04 2.12 1.90 1nudA1 VAL 331 HG13 -0.06 0.04 -0.09 -0.04 0.97 0.81 1nudA1 VAL 331 HG23 0.26 -0.00 -0.17 -0.04 0.95 1.00 1nudA1 TRP 332 H -0.54 0.65 0.38 -0.55 7.97 7.91 1nudA1 TRP 332 HA -0.09 0.01 0.67 -0.75 4.62 4.46 1nudA1 TRP 332 HB2 -0.05 0.01 0.23 -0.04 3.23 3.37 1nudA1 TRP 332 HB3 -0.27 -0.00 -0.17 -0.04 3.23 2.75 1nudA1 TRP 332 HD1 -0.02 0.35 -0.15 -0.04 7.22 7.37 1nudA1 TRP 332 HE1 0.08 0.00 -0.17 -0.04 10.20 10.07 1nudA1 TRP 332 HE3 -0.34 -0.07 -0.33 -0.04 7.59 6.80 1nudA1 TRP 332 HZ2 -0.66 0.02 -0.15 -0.04 7.44 6.61 1nudA1 TRP 332 HZ3 -0.06 -0.01 -0.13 -0.04 7.13 6.88 1nudA1 TRP 332 HH2 -0.30 0.04 -0.16 -0.04 7.19 6.72 1nudA1 ASN 333 H 0.39 0.69 0.44 -0.55 8.53 9.50 1nudA1 ASN 333 HA 0.09 0.24 1.27 -0.75 4.76 5.61 1nudA1 ASN 333 HB2 0.14 0.05 0.08 -0.04 2.88 3.11 1nudA1 ASN 333 HB3 0.10 0.01 0.08 -0.04 2.79 2.94 1nudA1 ASN 333 HD21 0.03 0.37 -0.02 -0.04 7.03 7.37 1nudA1 ASN 333 HD22 0.02 0.04 -0.12 -0.04 7.74 7.64 1nudA1 GLU 334 H 0.05 0.41 0.28 -0.55 8.60 8.80 1nudA1 GLU 334 HA 0.18 0.39 1.02 -0.75 4.29 5.13 1nudA1 GLU 334 HB2 -0.24 -0.03 0.02 -0.04 2.09 1.81 1nudA1 GLU 334 HB3 -0.13 -0.03 -0.02 -0.04 1.99 1.77 1nudA1 GLU 334 HG2 0.16 0.02 -0.23 -0.04 2.34 2.25 1nudA1 GLU 334 HG3 0.30 0.02 -0.22 -0.04 2.34 2.40 1nudA1 GLY 335 H 0.16 0.28 0.18 -0.55 8.43 8.50 1nudA1 GLY 335 HA2 0.33 0.37 0.93 -0.51 4.01 5.14 1nudA1 GLY 335 HA3 0.34 -0.04 0.27 -0.51 4.01 4.07 1nudA1 TRP 336 H 0.34 0.60 0.19 -0.55 7.97 8.55 1nudA1 TRP 336 HA -0.46 0.19 0.95 -0.75 4.62 4.54 1nudA1 TRP 336 HB2 -1.38 -0.07 -0.17 -0.04 3.23 1.57 1nudA1 TRP 336 HB3 -0.36 0.06 0.11 -0.04 3.23 3.00 1nudA1 TRP 336 HD1 -0.25 0.20 -0.29 -0.04 7.22 6.84 1nudA1 TRP 336 HE1 -0.31 0.50 0.05 -0.04 10.20 10.40 1nudA1 TRP 336 HE3 -2.98 0.02 -0.20 -0.04 7.59 4.39 1nudA1 TRP 336 HZ2 -0.29 -0.01 -0.01 -0.04 7.44 7.09 1nudA1 TRP 336 HZ3 -0.98 -0.03 -0.01 -0.04 7.13 6.06 1nudA1 TRP 336 HH2 -0.31 -0.00 -0.02 -0.04 7.19 6.82 1nudA1 PHE 337 H -0.93 0.52 0.18 -0.55 8.34 7.56 1nudA1 PHE 337 HA -0.33 0.26 0.45 -0.75 4.62 4.24 1nudA1 PHE 337 HB2 -0.12 -0.04 -0.09 -0.04 3.15 2.86 1nudA1 PHE 337 HB3 -0.13 0.16 0.05 -0.04 3.06 3.10 1nudA1 PHE 337 HD2 -0.07 0.14 -0.48 -0.04 7.28 6.83 1nudA1 PHE 337 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.12 1nudA1 PHE 337 HZ 0.01 -0.01 -0.21 -0.04 7.32 7.07 1nudA1 VAL 338 H -0.02 0.58 0.29 -0.55 8.24 8.55 1nudA1 VAL 338 HA -0.18 -0.08 0.65 -0.75 4.13 3.77 1nudA1 VAL 338 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 1nudA1 VAL 338 HG13 -0.07 0.05 0.08 -0.04 0.97 0.98 1nudA1 VAL 338 HG23 0.04 0.05 0.19 -0.04 0.95 1.18 1nudA1 ARG 339 H -0.04 0.18 0.09 -0.55 8.46 8.13 1nudA1 ARG 339 HA 0.10 0.13 0.72 -0.75 4.34 4.54 1nudA1 ARG 339 HB2 0.04 0.06 0.07 -0.04 1.90 2.02 1nudA1 ARG 339 HB3 0.04 -0.12 0.11 -0.04 1.80 1.79 1nudA1 ARG 339 HG2 -0.06 0.12 0.01 -0.04 1.67 1.70 1nudA1 ARG 339 HG3 0.00 0.07 0.04 -0.04 1.67 1.74 1nudA1 ARG 339 HD2 0.25 -0.01 -0.16 -0.04 3.22 3.26 1nudA1 ARG 339 HD3 0.13 0.01 -0.12 -0.04 3.22 3.20 1nudA1 SER 340 H 0.06 0.37 0.08 -0.55 8.46 8.43 1nudA1 SER 340 HA 0.03 0.08 0.37 -0.75 4.49 4.20 1nudA1 SER 340 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 1nudA1 SER 340 HB3 0.03 0.04 0.04 -0.04 3.93 4.01 1nudA1 ASP 341 H 0.04 -0.05 -0.47 -0.55 8.40 7.37 1nudA1 ASP 341 HA 0.01 0.23 0.76 -0.75 4.63 4.87 1nudA1 ASP 341 HB2 0.00 0.05 0.05 -0.04 2.71 2.77 1nudA1 ASP 341 HB3 0.05 -0.00 -0.00 -0.04 2.70 2.71 1nudA1 LEU 342 H 0.01 0.05 -0.18 -0.55 8.37 7.70 1nudA1 LEU 342 HA -0.12 0.21 0.84 -0.75 4.35 4.53 1nudA1 LEU 342 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1nudA1 LEU 342 HB3 -0.34 -0.00 0.06 -0.04 1.64 1.31 1nudA1 LEU 342 HG -0.05 -0.13 -0.04 -0.04 1.64 1.38 1nudA1 LEU 342 HD13 -0.09 0.06 0.07 -0.04 0.93 0.94 1nudA1 LEU 342 HD23 -0.22 0.04 0.01 -0.04 0.89 0.68 1nudA1 GLY 343 H 0.04 0.38 0.05 -0.55 8.43 8.36 1nudA1 GLY 343 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 1nudA1 GLY 343 HA3 0.13 0.20 0.83 -0.51 4.01 4.66 1nudA1 PRO 344 HA -0.01 0.05 0.39 -0.51 4.44 4.36 1nudA1 PRO 344 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 1nudA1 PRO 344 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1nudA1 PRO 344 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1nudA1 PRO 344 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 1nudA1 PRO 344 HD2 0.04 0.15 0.21 -0.04 3.68 4.05 1nudA1 PRO 344 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 1nudA1 SER 345 H -0.02 0.12 -0.33 -0.55 8.46 7.68 1nudA1 SER 345 HA -0.15 0.15 0.57 -0.75 4.49 4.31 1nudA1 SER 345 HB2 -0.32 0.03 0.08 -0.04 3.95 3.70 1nudA1 SER 345 HB3 -0.15 -0.02 0.03 -0.04 3.93 3.75 1nudA1 TYR 346 H 0.07 0.48 -0.33 -0.55 8.29 7.96 1nudA1 TYR 346 HA -0.08 0.20 0.93 -0.75 4.56 4.86 1nudA1 TYR 346 HB2 -0.05 0.05 0.00 -0.04 3.06 3.02 1nudA1 TYR 346 HB3 -0.06 -0.10 0.18 -0.04 2.98 2.96 1nudA1 TYR 346 HD2 -0.04 -0.07 -0.16 -0.04 7.15 6.84 1nudA1 TYR 346 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.73 1nudA1 GLY 347 H -0.10 0.22 -0.22 -0.55 8.43 7.78 1nudA1 GLY 347 HA2 -0.19 0.03 0.70 -0.51 4.01 4.04 1nudA1 GLY 347 HA3 -0.22 -0.00 0.36 -0.51 4.01 3.64 1nudA1 GLY 348 H -0.78 0.17 -0.02 -0.55 8.43 7.25 1nudA1 GLY 348 HA2 -2.28 0.01 0.25 -0.51 4.01 1.49 1nudA1 GLY 348 HA3 -0.72 0.14 0.79 -0.51 4.01 3.71 1nudA1 TRP 349 H -0.15 0.08 0.12 -0.55 7.97 7.47 1nudA1 TRP 349 HA -0.06 0.22 0.47 -0.75 4.62 4.49 1nudA1 TRP 349 HB2 -0.03 -0.06 0.12 -0.04 3.23 3.21 1nudA1 TRP 349 HB3 -0.01 0.05 -0.07 -0.04 3.23 3.16 1nudA1 TRP 349 HD1 0.14 -0.01 -0.01 -0.04 7.22 7.30 1nudA1 TRP 349 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.03 1nudA1 TRP 349 HE3 0.05 0.12 -0.50 -0.04 7.59 7.22 1nudA1 TRP 349 HZ2 -0.89 -0.04 -0.11 -0.04 7.44 6.36 1nudA1 TRP 349 HZ3 -0.09 0.17 -0.31 -0.04 7.13 6.85 1nudA1 TRP 349 HH2 -1.17 0.01 -0.20 -0.04 7.19 5.79 1nudA1 GLN 350 H 0.05 0.85 0.40 -0.55 8.47 9.22 1nudA1 GLN 350 HA -0.06 0.06 0.78 -0.75 4.36 4.39 1nudA1 GLN 350 HB2 -0.47 -0.04 -0.03 -0.04 2.15 1.56 1nudA1 GLN 350 HB3 -0.13 -0.14 -0.12 -0.04 2.02 1.59 1nudA1 GLN 350 HG2 -0.88 0.26 -0.05 -0.04 2.40 1.69 1nudA1 GLN 350 HG3 -1.14 -0.07 -0.15 -0.04 2.39 0.98 1nudA1 GLN 350 HE21 -0.18 0.22 -0.23 -0.04 6.97 6.73 1nudA1 GLN 350 HE22 -0.43 0.32 -0.66 -0.04 7.69 6.88 1nudA1 VAL 351 H 0.04 0.41 0.16 -0.55 8.24 8.30 1nudA1 VAL 351 HA 0.15 0.31 1.02 -0.75 4.13 4.86 1nudA1 VAL 351 HB -0.02 -0.06 0.17 -0.04 2.12 2.17 1nudA1 VAL 351 HG13 -0.40 0.01 -0.17 -0.04 0.97 0.36 1nudA1 VAL 351 HG23 0.23 0.03 -0.08 -0.04 0.95 1.08 1nudA1 LEU 352 H 0.15 0.72 0.16 -0.55 8.37 8.86 1nudA1 LEU 352 HA 0.04 0.30 0.85 -0.75 4.35 4.78 1nudA1 LEU 352 HB2 0.13 -0.09 -0.05 -0.04 1.64 1.59 1nudA1 LEU 352 HB3 0.08 0.07 -0.07 -0.04 1.64 1.67 1nudA1 LEU 352 HG 0.16 -0.11 -0.53 -0.04 1.64 1.12 1nudA1 LEU 352 HD13 0.20 0.01 -0.13 -0.04 0.93 0.97 1nudA1 LEU 352 HD23 0.10 0.05 -0.23 -0.04 0.89 0.78 1nudA1 ASP 353 H 0.01 0.59 0.09 -0.55 8.40 8.54 1nudA1 ASP 353 HA 0.13 -0.01 1.02 -0.75 4.63 5.01 1nudA1 ASP 353 HB2 -0.14 -0.01 -0.15 -0.04 2.71 2.37 1nudA1 ASP 353 HB3 0.00 0.08 0.08 -0.04 2.70 2.82 1nudA1 ALA 354 H 0.09 0.07 0.07 -0.55 8.40 8.09 1nudA1 ALA 354 HA 0.01 0.51 0.71 -0.75 4.34 4.82 1nudA1 ALA 354 HB3 0.11 -0.04 -0.05 -0.04 1.41 1.39 1nudA1 THR 355 H 0.02 -0.02 -0.18 -0.55 8.28 7.55 1nudA1 THR 355 HA -0.85 0.05 0.38 -0.75 4.39 3.22 1nudA1 THR 355 HB 0.13 0.02 0.04 -0.04 4.32 4.47 1nudA1 THR 355 HG23 0.14 -0.01 -0.18 -0.04 1.22 1.13 1nudA1 PRO 356 HA -0.16 0.16 0.43 -0.51 4.44 4.36 1nudA1 PRO 356 HB2 -0.97 0.01 0.12 -0.04 2.28 1.40 1nudA1 PRO 356 HB3 -0.41 0.09 0.12 -0.04 2.02 1.77 1nudA1 PRO 356 HG2 -0.06 -0.01 0.13 -0.04 2.03 2.05 1nudA1 PRO 356 HG3 -0.10 -0.04 0.13 -0.04 2.03 1.98 1nudA1 PRO 356 HD2 -0.59 -0.08 0.13 -0.04 3.68 3.10 1nudA1 PRO 356 HD3 -0.74 0.27 0.23 -0.04 3.65 3.36 1nudA1 GLN 357 H -0.14 0.39 0.16 -0.55 8.47 8.34 1nudA1 GLN 357 HA -0.17 0.16 0.82 -0.75 4.36 4.42 1nudA1 GLN 357 HB2 -0.38 0.04 0.07 -0.04 2.15 1.84 1nudA1 GLN 357 HB3 -0.78 0.02 -0.09 -0.04 2.02 1.13 1nudA1 GLN 357 HG2 -0.49 0.02 -0.09 -0.04 2.40 1.80 1nudA1 GLN 357 HG3 -0.47 -0.09 -0.29 -0.04 2.39 1.51 1nudA1 GLN 357 HE21 -1.58 0.02 -0.16 -0.04 6.97 5.21 1nudA1 GLN 357 HE22 -1.03 0.01 -0.10 -0.04 7.69 6.53 1nudA1 GLU 358 H -0.31 0.18 0.13 -0.55 8.60 8.05 1nudA1 GLU 358 HA -0.06 0.19 0.97 -0.75 4.29 4.63 1nudA1 GLU 358 HB2 -1.01 -0.05 -0.08 -0.04 2.09 0.91 1nudA1 GLU 358 HB3 -0.80 0.01 -0.01 -0.04 1.99 1.15 1nudA1 GLU 358 HG2 -0.30 -0.06 0.01 -0.04 2.34 1.95 1nudA1 GLU 358 HG3 -0.21 0.10 0.07 -0.04 2.34 2.26 1nudA1 ARG 359 H -0.26 0.12 0.09 -0.55 8.46 7.86 1nudA1 ARG 359 HA -0.51 0.18 0.34 -0.75 4.34 3.60 1nudA1 ARG 359 HB2 -0.32 -0.05 -0.00 -0.04 1.90 1.49 1nudA1 ARG 359 HB3 -0.36 -0.10 -0.39 -0.04 1.80 0.91 1nudA1 ARG 359 HG2 -1.52 -0.03 -0.34 -0.04 1.67 -0.26 1nudA1 ARG 359 HG3 -1.23 -0.04 -0.16 -0.04 1.67 0.20 1nudA1 ARG 359 HD2 -0.28 -0.07 -0.03 -0.04 3.22 2.80 1nudA1 ARG 359 HD3 -0.33 0.31 0.01 -0.04 3.22 3.16 1nudA1 SER 360 H -0.19 0.95 0.21 -0.55 8.46 8.88 1nudA1 SER 360 HA -0.09 0.06 0.79 -0.75 4.49 4.50 1nudA1 SER 360 HB2 -0.09 0.11 -0.06 -0.04 3.95 3.88 1nudA1 SER 360 HB3 -0.07 0.04 0.11 -0.04 3.93 3.97 1nudA1 GLN 361 H -0.05 0.17 0.09 -0.55 8.47 8.13 1nudA1 GLN 361 HA -0.03 0.04 0.33 -0.75 4.36 3.94 1nudA1 GLN 361 HB2 -0.03 0.31 0.13 -0.04 2.15 2.52 1nudA1 GLN 361 HB3 -0.01 0.00 0.26 -0.04 2.02 2.23 1nudA1 GLN 361 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 1nudA1 GLN 361 HG3 0.03 -0.08 -0.21 -0.04 2.39 2.09 1nudA1 GLN 361 HE21 0.12 0.01 -0.03 -0.04 6.97 7.03 1nudA1 GLN 361 HE22 0.11 -0.02 -0.02 -0.04 7.69 7.72 1nudA1 GLY 362 H -0.11 0.04 -0.32 -0.55 8.43 7.49 1nudA1 GLY 362 HA2 -0.12 -0.01 0.28 -0.51 4.01 3.64 1nudA1 GLY 362 HA3 -0.08 0.17 0.51 -0.51 4.01 4.10 1nudA1 VAL 363 H -0.11 0.37 -0.56 -0.55 8.24 7.39 1nudA1 VAL 363 HA -0.17 0.19 0.86 -0.75 4.13 4.26 1nudA1 VAL 363 HB -0.00 0.01 -0.00 -0.04 2.12 2.09 1nudA1 VAL 363 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.87 1nudA1 VAL 363 HG23 -0.04 0.03 -0.30 -0.04 0.95 0.59 1nudA1 PHE 364 H 0.07 0.16 0.02 -0.55 8.34 8.03 1nudA1 PHE 364 HA -0.09 0.15 0.57 -0.75 4.62 4.50 1nudA1 PHE 364 HB2 -0.03 0.01 0.16 -0.04 3.15 3.25 1nudA1 PHE 364 HB3 -0.07 0.05 0.01 -0.04 3.06 3.00 1nudA1 PHE 364 HD2 -0.06 0.01 -0.25 -0.04 7.28 6.93 1nudA1 PHE 364 HE2 -0.04 0.07 -0.33 -0.04 7.38 7.05 1nudA1 PHE 364 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 1nudA1 GLN 365 H -0.06 0.36 0.33 -0.55 8.47 8.56 1nudA1 GLN 365 HA -0.01 0.25 0.47 -0.75 4.36 4.31 1nudA1 GLN 365 HB2 -0.09 0.01 -0.01 -0.04 2.15 2.02 1nudA1 GLN 365 HB3 -0.05 0.00 -0.13 -0.04 2.02 1.80 1nudA1 GLN 365 HG2 -0.07 0.06 -0.14 -0.04 2.40 2.21 1nudA1 GLN 365 HG3 -0.07 -0.10 -0.06 -0.04 2.39 2.12 1nudA1 GLN 365 HE21 -0.08 -0.06 -0.08 -0.04 6.97 6.71 1nudA1 GLN 365 HE22 -0.08 0.04 -0.09 -0.04 7.69 7.52 1nudA1 CYS 366 H -0.05 0.21 0.02 -0.55 8.50 8.14 1nudA1 CYS 366 HA -0.02 -0.03 0.50 -0.75 4.58 4.27 1nudA1 CYS 366 HB2 -0.06 0.19 -0.27 -0.04 2.97 2.80 1nudA1 CYS 366 HB3 -0.02 0.11 0.14 -0.04 2.97 3.16 1nudA1 GLY 367 H 0.04 0.05 -0.06 -0.55 8.43 7.92 1nudA1 GLY 367 HA2 0.09 -0.02 0.25 -0.51 4.01 3.82 1nudA1 GLY 367 HA3 0.03 0.31 0.94 -0.51 4.01 4.78 1nudA1 PRO 368 HA 0.11 0.42 0.47 -0.51 4.44 4.92 1nudA1 PRO 368 HB2 0.18 0.00 -0.12 -0.04 2.28 2.31 1nudA1 PRO 368 HB3 0.34 0.05 -0.06 -0.04 2.02 2.31 1nudA1 PRO 368 HG2 0.37 0.01 0.08 -0.04 2.03 2.44 1nudA1 PRO 368 HG3 0.33 -0.04 0.05 -0.04 2.03 2.33 1nudA1 PRO 368 HD2 -0.22 0.07 0.31 -0.04 3.68 3.79 1nudA1 PRO 368 HD3 -0.02 0.19 0.15 -0.04 3.65 3.93 1nudA1 ALA 369 H 0.06 0.26 0.24 -0.55 8.40 8.41 1nudA1 ALA 369 HA 0.06 0.23 0.86 -0.75 4.34 4.74 1nudA1 ALA 369 HB3 0.03 0.09 0.00 -0.04 1.41 1.50 1nudA1 SER 370 H 0.02 0.23 0.07 -0.55 8.46 8.23 1nudA1 SER 370 HA -0.03 0.18 0.51 -0.75 4.49 4.40 1nudA1 SER 370 HB2 0.04 0.26 0.20 -0.04 3.95 4.41 1nudA1 SER 370 HB3 0.09 -0.03 0.18 -0.04 3.93 4.13 1nudA1 VAL 371 H -0.02 0.66 0.31 -0.55 8.24 8.64 1nudA1 VAL 371 HA -0.15 0.09 0.42 -0.75 4.13 3.74 1nudA1 VAL 371 HB -0.07 0.01 0.07 -0.04 2.12 2.09 1nudA1 VAL 371 HG13 -0.71 0.03 -0.18 -0.04 0.97 0.07 1nudA1 VAL 371 HG23 -0.10 0.00 -0.17 -0.04 0.95 0.65 1nudA1 ILE 372 H -0.03 0.17 -0.10 -0.55 8.25 7.74 1nudA1 ILE 372 HA -0.05 0.15 0.43 -0.75 4.18 3.95 1nudA1 ILE 372 HB -0.05 -0.01 0.09 -0.04 1.89 1.87 1nudA1 ILE 372 HG12 -0.06 -0.01 0.05 -0.04 1.49 1.42 1nudA1 ILE 372 HG13 -0.05 -0.08 0.07 -0.04 1.21 1.11 1nudA1 ILE 372 HG23 -0.17 0.04 -0.08 -0.04 0.93 0.69 1nudA1 ILE 372 HD13 -0.12 0.04 0.03 -0.04 0.88 0.80 1nudA1 GLY 373 H 0.12 0.02 -0.39 -0.55 8.43 7.64 1nudA1 GLY 373 HA2 0.35 0.03 0.30 -0.51 4.01 4.19 1nudA1 GLY 373 HA3 0.18 0.04 0.22 -0.51 4.01 3.94 1nudA1 VAL 374 H 0.06 0.27 -0.69 -0.55 8.24 7.33 1nudA1 VAL 374 HA 0.20 -0.01 0.46 -0.75 4.13 4.03 1nudA1 VAL 374 HB 0.07 0.20 0.15 -0.04 2.12 2.49 1nudA1 VAL 374 HG13 0.30 0.02 -0.13 -0.04 0.97 1.12 1nudA1 VAL 374 HG23 0.11 0.06 -0.13 -0.04 0.95 0.95 1nudA1 ARG 375 H 0.06 0.41 -0.03 -0.55 8.46 8.34 1nudA1 ARG 375 HA 0.19 0.24 0.29 -0.75 4.34 4.31 1nudA1 ARG 375 HB2 -0.03 0.24 -0.14 -0.04 1.90 1.93 1nudA1 ARG 375 HB3 -0.03 0.00 0.01 -0.04 1.80 1.74 1nudA1 ARG 375 HG2 -0.34 -0.08 -0.28 -0.04 1.67 0.93 1nudA1 ARG 375 HG3 -0.08 -0.21 -0.27 -0.04 1.67 1.07 1nudA1 ARG 375 HD2 -0.12 0.08 -0.47 -0.04 3.22 2.68 1nudA1 ARG 375 HD3 -0.21 -0.06 -0.12 -0.04 3.22 2.78 1nudA1 GLU 376 H 0.13 0.27 -0.41 -0.55 8.60 8.04 1nudA1 GLU 376 HA 0.27 0.12 0.61 -0.75 4.29 4.53 1nudA1 GLU 376 HB2 0.11 0.02 -0.07 -0.04 2.09 2.11 1nudA1 GLU 376 HB3 0.11 -0.04 0.05 -0.04 1.99 2.07 1nudA1 GLU 376 HG2 0.04 0.16 -0.04 -0.04 2.34 2.46 1nudA1 GLU 376 HG3 0.05 -0.05 -0.05 -0.04 2.34 2.25 1nudA1 GLY 377 H 0.15 0.39 -0.52 -0.55 8.43 7.90 1nudA1 GLY 377 HA2 -0.45 0.06 0.27 -0.51 4.01 3.37 1nudA1 GLY 377 HA3 -0.20 0.09 0.42 -0.51 4.01 3.81 1nudA1 ASP 378 H -0.01 0.52 -0.07 -0.55 8.40 8.30 1nudA1 ASP 378 HA -0.07 0.18 0.73 -0.75 4.63 4.72 1nudA1 ASP 378 HB2 0.06 0.10 0.19 -0.04 2.71 3.01 1nudA1 ASP 378 HB3 -0.06 -0.09 0.16 -0.04 2.70 2.67 1nudA1 VAL 379 H -0.19 0.37 -0.46 -0.55 8.24 7.41 1nudA1 VAL 379 HA -0.10 0.07 0.29 -0.75 4.13 3.64 1nudA1 VAL 379 HB -0.11 -0.08 -0.01 -0.04 2.12 1.88 1nudA1 VAL 379 HG13 -0.34 0.00 -0.17 -0.04 0.97 0.42 1nudA1 VAL 379 HG23 -0.19 0.05 -0.11 -0.04 0.95 0.66 1nudA1 GLN 380 H -0.11 0.08 -0.73 -0.55 8.47 7.17 1nudA1 GLN 380 HA -0.09 0.17 0.68 -0.75 4.36 4.37 1nudA1 GLN 380 HB2 -0.10 -0.01 -0.01 -0.04 2.15 2.00 1nudA1 GLN 380 HB3 -0.08 0.05 0.07 -0.04 2.02 2.02 1nudA1 GLN 380 HG2 -0.07 0.03 -0.01 -0.04 2.40 2.30 1nudA1 GLN 380 HG3 -0.09 -0.05 -0.07 -0.04 2.39 2.14 1nudA1 GLN 380 HE21 -0.16 0.00 -0.08 -0.04 6.97 6.69 1nudA1 GLN 380 HE22 -0.13 0.11 -0.44 -0.04 7.69 7.18 1nudA1 LEU 381 H -0.14 0.28 -0.13 -0.55 8.37 7.84 1nudA1 LEU 381 HA -0.20 0.13 0.71 -0.75 4.35 4.24 1nudA1 LEU 381 HB2 -0.19 0.06 0.06 -0.04 1.64 1.52 1nudA1 LEU 381 HB3 -0.24 0.03 0.09 -0.04 1.64 1.48 1nudA1 LEU 381 HG -0.27 -0.01 0.02 -0.04 1.64 1.34 1nudA1 LEU 381 HD13 -0.78 -0.01 0.04 -0.04 0.93 0.14 1nudA1 LEU 381 HD23 -0.25 0.01 0.00 -0.04 0.89 0.61 1nudA1 ASN 382 H -0.32 0.12 0.15 -0.55 8.53 7.93 1nudA1 ASN 382 HA -0.33 -0.03 0.66 -0.75 4.76 4.30 1nudA1 ASN 382 HB2 -1.06 -0.01 0.07 -0.04 2.88 1.84 1nudA1 ASN 382 HB3 -2.89 -0.00 0.04 -0.04 2.79 -0.11 1nudA1 ASN 382 HD21 -0.26 0.03 0.01 -0.04 7.03 6.77 1nudA1 ASN 382 HD22 -0.49 -0.01 0.02 -0.04 7.74 7.22 1nudA1 PHE 383 H 0.26 0.48 0.05 -0.55 8.34 8.59 1nudA1 PHE 383 HA -0.02 0.01 0.43 -0.75 4.62 4.29 1nudA1 PHE 383 HB2 -0.00 -0.06 -0.25 -0.04 3.15 2.80 1nudA1 PHE 383 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.97 1nudA1 PHE 383 HD2 0.01 0.14 -0.16 -0.04 7.28 7.23 1nudA1 PHE 383 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1nudA1 PHE 383 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 1nudA1 ASP 384 H 0.10 0.17 0.11 -0.55 8.40 8.23 1nudA1 ASP 384 HA 0.06 0.05 0.34 -0.75 4.63 4.33 1nudA1 ASP 384 HB2 0.10 0.06 -0.06 -0.04 2.71 2.76 1nudA1 ASP 384 HB3 0.09 0.02 0.15 -0.04 2.70 2.92 1nudA1 MET 385 H 0.01 0.23 -0.26 -0.55 8.47 7.91 1nudA1 MET 385 HA 0.03 0.06 0.47 -0.75 4.52 4.32 1nudA1 MET 385 HB2 -0.04 0.21 0.03 -0.04 2.15 2.31 1nudA1 MET 385 HB3 -0.01 -0.06 -0.11 -0.04 2.03 1.82 1nudA1 MET 385 HG2 0.01 -0.06 -0.21 -0.04 2.63 2.33 1nudA1 MET 385 HG3 -0.03 0.09 -0.34 -0.04 2.56 2.24 1nudA1 MET 385 HE3 0.03 0.00 -0.44 -0.04 2.10 1.66 1nudA1 PRO 386 HA -0.00 0.08 0.38 -0.51 4.44 4.39 1nudA1 PRO 386 HB2 0.04 -0.04 0.03 -0.04 2.28 2.26 1nudA1 PRO 386 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 1nudA1 PRO 386 HG2 -0.03 0.06 0.06 -0.04 2.03 2.09 1nudA1 PRO 386 HG3 -0.06 0.16 0.07 -0.04 2.03 2.16 1nudA1 PRO 386 HD2 0.01 -0.06 0.04 -0.04 3.68 3.63 1nudA1 PRO 386 HD3 -0.03 0.31 0.17 -0.04 3.65 4.06 1nudA1 PHE 387 H 0.16 0.12 -0.38 -0.55 8.34 7.68 1nudA1 PHE 387 HA -0.02 0.02 0.35 -0.75 4.62 4.22 1nudA1 PHE 387 HB2 -0.04 0.01 0.05 -0.04 3.15 3.14 1nudA1 PHE 387 HB3 -0.06 0.10 0.07 -0.04 3.06 3.12 1nudA1 PHE 387 HD2 -0.08 0.07 -0.03 -0.04 7.28 7.19 1nudA1 PHE 387 HE2 -0.29 -0.02 -0.07 -0.04 7.38 6.96 1nudA1 PHE 387 HZ -0.54 -0.03 -0.07 -0.04 7.32 6.64 1nudA1 ILE 388 H -0.00 0.47 -0.07 -0.55 8.25 8.10 1nudA1 ILE 388 HA -0.62 0.01 0.45 -0.75 4.18 3.27 1nudA1 ILE 388 HB -0.05 0.07 0.13 -0.04 1.89 2.00 1nudA1 ILE 388 HG12 -0.36 -0.07 -0.03 -0.04 1.49 0.98 1nudA1 ILE 388 HG13 0.02 0.08 0.07 -0.04 1.21 1.33 1nudA1 ILE 388 HG23 -0.19 -0.01 -0.18 -0.04 0.93 0.52 1nudA1 ILE 388 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.67 1nudA1 PHE 389 H 0.09 0.78 -0.09 -0.55 8.34 8.57 1nudA1 PHE 389 HA -0.02 0.06 0.35 -0.75 4.62 4.26 1nudA1 PHE 389 HB2 -0.04 0.03 0.06 -0.04 3.15 3.16 1nudA1 PHE 389 HB3 -0.07 0.06 0.04 -0.04 3.06 3.05 1nudA1 PHE 389 HD2 -0.03 -0.03 -0.09 -0.04 7.28 7.09 1nudA1 PHE 389 HE2 0.02 0.14 0.00 -0.04 7.38 7.50 1nudA1 PHE 389 HZ 0.11 -0.03 -0.12 -0.04 7.32 7.23 1nudA1 ALA 390 H -0.04 0.42 -0.42 -0.55 8.40 7.80 1nudA1 ALA 390 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 1nudA1 ALA 390 HB3 -0.06 0.03 0.06 -0.04 1.41 1.41 1nudA1 GLU 391 H -0.38 0.37 -0.25 -0.55 8.60 7.79 1nudA1 GLU 391 HA -0.22 0.12 0.60 -0.75 4.29 4.04 1nudA1 GLU 391 HB2 -0.39 0.12 0.12 -0.04 2.09 1.89 1nudA1 GLU 391 HB3 -0.13 -0.14 0.03 -0.04 1.99 1.71 1nudA1 GLU 391 HG2 -0.71 0.19 0.08 -0.04 2.34 1.86 1nudA1 GLU 391 HG3 -1.14 0.22 0.12 -0.04 2.34 1.50 1nudA1 VAL 392 H -0.19 0.35 -0.24 -0.55 8.24 7.61 1nudA1 VAL 392 HA -0.04 0.09 0.78 -0.75 4.13 4.20 1nudA1 VAL 392 HB -0.06 0.01 0.00 -0.04 2.12 2.03 1nudA1 VAL 392 HG13 -0.10 -0.04 -0.10 -0.04 0.97 0.69 1nudA1 VAL 392 HG23 -0.16 0.08 0.01 -0.04 0.95 0.84 1nudA1 ASN 393 H -0.22 0.34 -0.05 -0.55 8.53 8.05 1nudA1 ASN 393 HA -0.07 0.26 0.55 -0.75 4.76 4.74 1nudA1 ASN 393 HB2 -0.32 0.01 -0.35 -0.04 2.88 2.18 1nudA1 ASN 393 HB3 -0.55 -0.04 0.01 -0.04 2.79 2.16 1nudA1 ASN 393 HD21 0.16 -0.06 0.05 -0.04 7.03 7.14 1nudA1 ASN 393 HD22 0.25 -0.03 0.04 -0.04 7.74 7.95 1nudA1 ALA 394 H -0.02 0.25 -0.04 -0.55 8.40 8.05 1nudA1 ALA 394 HA 0.31 0.14 0.46 -0.75 4.34 4.49 1nudA1 ALA 394 HB3 0.06 -0.07 -0.17 -0.04 1.41 1.18 1nudA1 ASP 395 H 0.23 0.64 0.35 -0.55 8.40 9.07 1nudA1 ASP 395 HA -0.07 0.22 0.87 -0.75 4.63 4.90 1nudA1 ASP 395 HB2 0.04 0.04 0.18 -0.04 2.71 2.93 1nudA1 ASP 395 HB3 -0.09 -0.08 -0.12 -0.04 2.70 2.37 1nudA1 ARG 396 H -0.05 0.62 0.32 -0.55 8.46 8.79 1nudA1 ARG 396 HA 0.00 0.20 0.86 -0.75 4.34 4.65 1nudA1 ARG 396 HB2 0.00 0.04 -0.02 -0.04 1.90 1.89 1nudA1 ARG 396 HB3 -0.02 -0.09 0.23 -0.04 1.80 1.87 1nudA1 ARG 396 HG2 -0.02 -0.05 -0.36 -0.04 1.67 1.20 1nudA1 ARG 396 HG3 0.01 0.06 -0.17 -0.04 1.67 1.53 1nudA1 ARG 396 HD2 0.03 0.03 -0.12 -0.04 3.22 3.12 1nudA1 ARG 396 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.06 1nudA1 ILE 397 H -0.01 0.64 0.35 -0.55 8.25 8.68 1nudA1 ILE 397 HA -0.20 0.22 0.96 -0.75 4.18 4.41 1nudA1 ILE 397 HB 0.04 -0.04 0.08 -0.04 1.89 1.92 1nudA1 ILE 397 HG12 -0.11 0.02 -0.09 -0.04 1.49 1.27 1nudA1 ILE 397 HG13 -0.00 0.02 -0.15 -0.04 1.21 1.03 1nudA1 ILE 397 HG23 -0.83 0.01 -0.09 -0.04 0.93 -0.02 1nudA1 ILE 397 HD13 0.10 -0.00 -0.09 -0.04 0.88 0.85 1nudA1 THR 398 H -0.30 0.45 0.27 -0.55 8.28 8.15 1nudA1 THR 398 HA -0.11 0.28 1.11 -0.75 4.39 4.91 1nudA1 THR 398 HB -0.12 -0.11 0.12 -0.04 4.32 4.18 1nudA1 THR 398 HG23 0.09 0.02 -0.19 -0.04 1.22 1.10 1nudA1 TRP 399 H -0.08 0.68 0.28 -0.55 7.97 8.30 1nudA1 TRP 399 HA -0.20 0.14 0.92 -0.75 4.62 4.74 1nudA1 TRP 399 HB2 -0.99 -0.04 -0.10 -0.04 3.23 2.05 1nudA1 TRP 399 HB3 -0.17 0.06 -0.16 -0.04 3.23 2.92 1nudA1 TRP 399 HD1 -0.66 -0.03 -0.16 -0.04 7.22 6.32 1nudA1 TRP 399 HE1 -0.14 0.01 -0.13 -0.04 10.20 9.89 1nudA1 TRP 399 HE3 0.02 -0.01 -0.46 -0.04 7.59 7.09 1nudA1 TRP 399 HZ2 -0.01 0.03 -0.07 -0.04 7.44 7.35 1nudA1 TRP 399 HZ3 0.10 -0.01 -0.04 -0.04 7.13 7.14 1nudA1 TRP 399 HH2 0.04 0.04 -0.03 -0.04 7.19 7.21 1nudA1 LEU 400 H -0.18 0.56 0.22 -0.55 8.37 8.43 1nudA1 LEU 400 HA -0.23 0.18 0.79 -0.75 4.35 4.34 1nudA1 LEU 400 HB2 -1.16 0.22 0.11 -0.04 1.64 0.77 1nudA1 LEU 400 HB3 -2.47 -0.08 -0.06 -0.04 1.64 -1.02 1nudA1 LEU 400 HG -0.20 -0.03 -0.10 -0.04 1.64 1.27 1nudA1 LEU 400 HD13 -0.15 0.02 -0.28 -0.04 0.93 0.48 1nudA1 LEU 400 HD23 -0.12 0.03 -0.24 -0.04 0.89 0.51 1nudA1 TYR 401 H -0.12 0.58 0.26 -0.55 8.29 8.46 1nudA1 TYR 401 HA -0.13 0.21 0.84 -0.75 4.56 4.72 1nudA1 TYR 401 HB2 0.09 0.01 -0.23 -0.04 3.06 2.90 1nudA1 TYR 401 HB3 0.02 -0.02 -0.03 -0.04 2.98 2.90 1nudA1 TYR 401 HD2 -0.02 -0.01 -0.19 -0.04 7.15 6.89 1nudA1 TYR 401 HE2 -0.04 0.07 -0.19 -0.04 6.85 6.65 1nudA1 ASP 402 H -0.03 0.38 0.08 -0.55 8.40 8.27 1nudA1 ASP 402 HA -0.11 0.11 0.96 -0.75 4.63 4.83 1nudA1 ASP 402 HB2 0.23 0.05 0.06 -0.04 2.71 3.01 1nudA1 ASP 402 HB3 0.18 0.03 0.16 -0.04 2.70 3.03 1nudA1 ASN 403 H -0.22 0.24 0.13 -0.55 8.53 8.14 1nudA1 ASN 403 HA -0.46 0.12 0.39 -0.75 4.76 4.06 1nudA1 ASN 403 HB2 0.04 0.06 0.07 -0.04 2.88 3.01 1nudA1 ASN 403 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1nudA1 ASN 403 HD21 0.03 0.04 -0.05 -0.04 7.03 7.00 1nudA1 ASN 403 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.62 1nudA1 THR 404 H -0.06 0.04 -0.18 -0.55 8.28 7.53 1nudA1 THR 404 HA -0.02 0.11 0.32 -0.75 4.39 4.05 1nudA1 THR 404 HB -0.01 0.06 0.09 -0.04 4.32 4.42 1nudA1 THR 404 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.20 1nudA1 THR 405 H -0.08 0.18 -0.55 -0.55 8.28 7.29 1nudA1 THR 405 HA -0.01 0.27 0.98 -0.75 4.39 4.88 1nudA1 THR 405 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1nudA1 THR 405 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1nudA1 GLY 406 H -0.13 0.16 0.06 -0.55 8.43 7.97 1nudA1 GLY 406 HA2 0.05 -0.01 0.32 -0.51 4.01 3.85 1nudA1 GLY 406 HA3 0.05 0.09 0.44 -0.51 4.01 4.08 1nudA1 LYS 407 H 0.02 -0.06 -0.60 -0.55 8.42 7.23 1nudA1 LYS 407 HA 0.18 0.13 0.51 -0.75 4.32 4.39 1nudA1 LYS 407 HB2 0.08 0.08 -0.00 -0.04 1.87 1.98 1nudA1 LYS 407 HB3 0.19 -0.11 0.01 -0.04 1.79 1.85 1nudA1 LYS 407 HG2 0.54 -0.02 -0.26 -0.04 1.46 1.68 1nudA1 LYS 407 HG3 0.15 0.04 0.01 -0.04 1.46 1.63 1nudA1 LYS 407 HD2 -0.13 0.03 -0.03 -0.04 1.69 1.52 1nudA1 LYS 407 HD3 -0.23 -0.06 -0.06 -0.04 1.68 1.29 1nudA1 LYS 407 HE2 -0.73 -0.00 -0.06 -0.04 2.99 2.16 1nudA1 LYS 407 HE3 -1.43 -0.03 -0.13 -0.04 2.99 1.36 1nudA1 GLN 408 H 0.39 0.27 0.18 -0.55 8.47 8.76 1nudA1 GLN 408 HA 0.42 0.22 0.88 -0.75 4.36 5.13 1nudA1 GLN 408 HB2 0.47 0.05 -0.15 -0.04 2.15 2.48 1nudA1 GLN 408 HB3 0.21 -0.00 0.01 -0.04 2.02 2.20 1nudA1 GLN 408 HG2 0.16 -0.05 -0.37 -0.04 2.40 2.10 1nudA1 GLN 408 HG3 0.26 0.02 -0.11 -0.04 2.39 2.52 1nudA1 GLN 408 HE21 -0.80 0.00 -0.11 -0.04 6.97 6.02 1nudA1 GLN 408 HE22 -2.21 -0.05 -0.15 -0.04 7.69 5.24 1nudA1 TRP 409 H 0.12 0.67 0.30 -0.55 7.97 8.51 1nudA1 TRP 409 HA 0.42 0.11 0.89 -0.75 4.62 5.28 1nudA1 TRP 409 HB2 0.12 0.09 0.06 -0.04 3.23 3.46 1nudA1 TRP 409 HB3 0.15 0.02 -0.14 -0.04 3.23 3.21 1nudA1 TRP 409 HD1 0.05 0.17 -0.04 -0.04 7.22 7.36 1nudA1 TRP 409 HE1 0.04 -0.04 -0.01 -0.04 10.20 10.15 1nudA1 TRP 409 HE3 0.14 -0.14 -0.42 -0.04 7.59 7.12 1nudA1 TRP 409 HZ2 0.04 0.01 -0.09 -0.04 7.44 7.37 1nudA1 TRP 409 HZ3 0.01 -0.06 -0.23 -0.04 7.13 6.82 1nudA1 TRP 409 HH2 0.02 -0.04 -0.10 -0.04 7.19 7.02 1nudA1 LYS 410 H 0.28 0.12 0.14 -0.55 8.42 8.42 1nudA1 LYS 410 HA -1.10 0.01 0.44 -0.75 4.32 2.91 1nudA1 LYS 410 HB2 -0.96 -0.00 0.12 -0.04 1.87 0.98 1nudA1 LYS 410 HB3 -0.21 0.01 0.10 -0.04 1.79 1.65 1nudA1 LYS 410 HG2 -0.33 0.02 -0.23 -0.04 1.46 0.88 1nudA1 LYS 410 HG3 -0.79 -0.00 0.06 -0.04 1.46 0.68 1nudA1 LYS 410 HD2 -0.18 0.01 -0.00 -0.04 1.69 1.47 1nudA1 LYS 410 HD3 -0.24 0.00 -0.06 -0.04 1.68 1.34 1nudA1 LYS 410 HE2 -0.55 -0.02 -0.02 -0.04 2.99 2.37 1nudA1 LYS 410 HE3 -0.30 -0.01 0.02 -0.04 2.99 2.65 1nudA1 ASN 411 H -0.44 0.45 0.48 -0.55 8.53 8.47 1nudA1 ASN 411 HA -0.04 0.16 0.98 -0.75 4.76 5.10 1nudA1 ASN 411 HB2 -0.15 -0.06 -0.07 -0.04 2.88 2.57 1nudA1 ASN 411 HB3 -0.16 0.10 0.10 -0.04 2.79 2.79 1nudA1 ASN 411 HD21 -0.05 -0.09 -0.06 -0.04 7.03 6.78 1nudA1 ASN 411 HD22 -0.08 -0.01 -0.27 -0.04 7.74 7.33 1nudA1 SER 412 H -0.28 0.20 0.40 -0.55 8.46 8.23 1nudA1 SER 412 HA -0.12 0.12 0.45 -0.75 4.49 4.18 1nudA1 SER 412 HB2 -0.08 -0.04 0.17 -0.04 3.95 3.96 1nudA1 SER 412 HB3 -0.07 0.23 -0.07 -0.04 3.93 3.97 1nudA1 VAL 413 H -0.10 0.28 0.16 -0.55 8.24 8.03 1nudA1 VAL 413 HA -0.14 0.26 0.90 -0.75 4.13 4.40 1nudA1 VAL 413 HB -0.10 -0.01 0.02 -0.04 2.12 1.98 1nudA1 VAL 413 HG13 -0.11 -0.01 -0.31 -0.04 0.97 0.50 1nudA1 VAL 413 HG23 -0.16 -0.02 -0.37 -0.04 0.95 0.37 1nudA1 ASN 414 H -0.09 0.79 0.28 -0.55 8.53 8.97 1nudA1 ASN 414 HA -0.07 0.18 1.07 -0.75 4.76 5.18 1nudA1 ASN 414 HB2 -0.04 0.07 0.05 -0.04 2.88 2.92 1nudA1 ASN 414 HB3 -0.04 -0.03 0.23 -0.04 2.79 2.91 1nudA1 ASN 414 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1nudA1 ASN 414 HD22 -0.00 0.06 0.01 -0.04 7.74 7.76 1nudA1 SER 415 H -0.23 0.22 0.13 -0.55 8.46 8.04 1nudA1 SER 415 HA -0.27 0.25 0.86 -0.75 4.49 4.58 1nudA1 SER 415 HB2 -0.60 -0.02 0.09 -0.04 3.95 3.38 1nudA1 SER 415 HB3 -0.51 0.08 0.18 -0.04 3.93 3.64 1nudA1 HIS 416 H -0.08 -0.21 -0.14 -0.55 8.41 7.44 1nudA1 HIS 416 HA -0.05 0.31 0.79 -0.75 4.63 4.93 1nudA1 HIS 416 HB2 -0.04 -0.05 -0.05 -0.04 3.26 3.09 1nudA1 HIS 416 HB3 -0.04 0.05 0.03 -0.04 3.20 3.20 1nudA1 HIS 416 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.80 1nudA1 HIS 416 HE1 -0.03 -0.24 0.12 -0.04 7.75 7.55 1nudA1 THR 417 H 0.01 -0.19 0.02 -0.55 8.28 7.58 1nudA1 THR 417 HA 0.02 0.11 0.39 -0.75 4.39 4.16 1nudA1 THR 417 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 1nudA1 THR 417 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1nudA1 ILE 418 H -0.00 -0.02 -0.22 -0.55 8.25 7.46 1nudA1 ILE 418 HA 0.04 0.14 0.61 -0.75 4.18 4.21 1nudA1 ILE 418 HB -0.01 0.14 -0.07 -0.04 1.89 1.91 1nudA1 ILE 418 HG12 0.04 0.04 -0.16 -0.04 1.49 1.37 1nudA1 ILE 418 HG13 0.02 -0.21 -0.12 -0.04 1.21 0.86 1nudA1 ILE 418 HG23 -0.01 0.05 -0.28 -0.04 0.93 0.64 1nudA1 ILE 418 HD13 0.02 0.02 -0.29 -0.04 0.88 0.59 1nudA1 GLY 419 H 0.04 0.45 0.25 -0.55 8.43 8.62 1nudA1 GLY 419 HA2 0.01 -0.11 0.38 -0.51 4.01 3.79 1nudA1 GLY 419 HA3 -0.02 0.41 0.63 -0.51 4.01 4.52 1nudA1 ARG 420 H 0.07 0.51 0.24 -0.55 8.46 8.72 1nudA1 ARG 420 HA -0.13 0.19 0.99 -0.75 4.34 4.64 1nudA1 ARG 420 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.81 1nudA1 ARG 420 HB3 -0.55 -0.11 0.06 -0.04 1.80 1.16 1nudA1 ARG 420 HG2 -0.16 0.02 -0.10 -0.04 1.67 1.39 1nudA1 ARG 420 HG3 -0.05 0.16 -0.58 -0.04 1.67 1.16 1nudA1 ARG 420 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.14 1nudA1 ARG 420 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1nudA1 TYR 421 H -0.40 0.17 0.14 -0.55 8.29 7.65 1nudA1 TYR 421 HA -0.03 -0.01 0.30 -0.75 4.56 4.06 1nudA1 TYR 421 HB2 -0.08 0.07 -0.19 -0.04 3.06 2.81 1nudA1 TYR 421 HB3 -0.16 -0.00 0.13 -0.04 2.98 2.91 1nudA1 TYR 421 HD2 -0.15 -0.03 -0.02 -0.04 7.15 6.91 1nudA1 TYR 421 HE2 -0.08 0.08 0.05 -0.04 6.85 6.87 1nudA1 ILE 422 H 0.04 0.02 -0.39 -0.55 8.25 7.38 1nudA1 ILE 422 HA -0.03 0.34 0.65 -0.75 4.18 4.39 1nudA1 ILE 422 HB 0.01 -0.21 -0.05 -0.04 1.89 1.60 1nudA1 ILE 422 HG12 -0.09 0.02 -0.04 -0.04 1.49 1.34 1nudA1 ILE 422 HG13 -0.01 -0.08 -0.19 -0.04 1.21 0.88 1nudA1 ILE 422 HG23 -0.29 0.01 -0.23 -0.04 0.93 0.38 1nudA1 ILE 422 HD13 -0.14 0.03 -0.06 -0.04 0.88 0.67 1nudA1 SER 423 H -0.00 0.60 0.54 -0.55 8.46 9.05 1nudA1 SER 423 HA -0.08 0.25 1.23 -0.75 4.49 5.14 1nudA1 SER 423 HB2 -0.11 -0.09 0.05 -0.04 3.95 3.76 1nudA1 SER 423 HB3 -0.59 -0.06 0.02 -0.04 3.93 3.26 1nudA1 THR 424 H -0.02 0.60 0.40 -0.55 8.28 8.71 1nudA1 THR 424 HA 0.12 0.22 0.82 -0.75 4.39 4.80 1nudA1 THR 424 HB -0.09 -0.03 -0.18 -0.04 4.32 3.98 1nudA1 THR 424 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.98 1nudA1 LYS 425 H 0.14 0.17 0.26 -0.55 8.42 8.44 1nudA1 LYS 425 HA 0.33 0.07 0.57 -0.75 4.32 4.54 1nudA1 LYS 425 HB2 -0.00 0.09 0.27 -0.04 1.87 2.18 1nudA1 LYS 425 HB3 0.10 -0.05 0.27 -0.04 1.79 2.07 1nudA1 LYS 425 HG2 0.06 0.39 -0.12 -0.04 1.46 1.75 1nudA1 LYS 425 HG3 0.05 -0.05 0.11 -0.04 1.46 1.53 1nudA1 LYS 425 HD2 0.02 -0.20 0.06 -0.04 1.69 1.53 1nudA1 LYS 425 HD3 0.09 0.00 0.12 -0.04 1.68 1.85 1nudA1 LYS 425 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.75 1nudA1 LYS 425 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 1nudA1 ALA 426 H 0.14 0.57 0.25 -0.55 8.40 8.82 1nudA1 ALA 426 HA 0.06 -0.01 0.33 -0.75 4.34 3.96 1nudA1 ALA 426 HB3 0.04 -0.03 -0.10 -0.04 1.41 1.27 1nudA1 VAL 427 H 0.00 0.08 0.11 -0.55 8.24 7.88 1nudA1 VAL 427 HA -0.14 0.14 0.61 -0.75 4.13 3.99 1nudA1 VAL 427 HB -0.06 -0.05 0.14 -0.04 2.12 2.11 1nudA1 VAL 427 HG13 -0.20 -0.03 -0.20 -0.04 0.97 0.51 1nudA1 VAL 427 HG23 -0.12 0.01 0.03 -0.04 0.95 0.82 1nudA1 GLY 428 H -0.07 0.23 0.23 -0.55 8.43 8.27 1nudA1 GLY 428 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 1nudA1 GLY 428 HA3 -0.04 0.07 0.49 -0.51 4.01 4.02 1nudA1 SER 429 H -0.00 0.47 -0.24 -0.55 8.46 8.13 1nudA1 SER 429 HA 0.01 0.10 0.42 -0.75 4.49 4.26 1nudA1 SER 429 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1nudA1 SER 429 HB3 0.00 0.16 -0.37 -0.04 3.93 3.69 1nudA1 ASN 430 H 0.02 0.15 0.07 -0.55 8.53 8.23 1nudA1 ASN 430 HA 0.03 0.21 0.65 -0.75 4.76 4.89 1nudA1 ASN 430 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 1nudA1 ASN 430 HB3 0.02 0.02 0.07 -0.04 2.79 2.85 1nudA1 ASN 430 HD21 -0.01 0.00 -0.10 -0.04 7.03 6.88 1nudA1 ASN 430 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 1nudA1 ALA 431 H 0.04 -0.02 -0.36 -0.55 8.40 7.53 1nudA1 ALA 431 HA 0.06 0.06 0.38 -0.75 4.34 4.09 1nudA1 ALA 431 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1nudA1 ARG 432 H -0.01 0.12 0.13 -0.55 8.46 8.15 1nudA1 ARG 432 HA -0.04 0.15 0.64 -0.75 4.34 4.34 1nudA1 ARG 432 HB2 -0.44 0.04 0.05 -0.04 1.90 1.50 1nudA1 ARG 432 HB3 -0.29 -0.04 0.14 -0.04 1.80 1.57 1nudA1 ARG 432 HG2 -0.57 0.00 -0.35 -0.04 1.67 0.71 1nudA1 ARG 432 HG3 -2.17 -0.00 -0.07 -0.04 1.67 -0.61 1nudA1 ARG 432 HD2 -0.55 0.05 -0.07 -0.04 3.22 2.61 1nudA1 ARG 432 HD3 -0.53 0.01 -0.05 -0.04 3.22 2.62 1nudA1 MET 433 H -0.01 0.68 0.32 -0.55 8.47 8.91 1nudA1 MET 433 HA -0.04 0.09 0.81 -0.75 4.52 4.63 1nudA1 MET 433 HB2 0.03 -0.08 -0.05 -0.04 2.15 2.01 1nudA1 MET 433 HB3 0.03 0.12 -0.00 -0.04 2.03 2.13 1nudA1 MET 433 HG2 0.01 -0.00 -0.38 -0.04 2.63 2.22 1nudA1 MET 433 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.49 1nudA1 MET 433 HE3 0.06 0.00 -0.13 -0.04 2.10 1.99 1nudA1 ASP 434 H -0.04 0.17 0.13 -0.55 8.40 8.11 1nudA1 ASP 434 HA -0.04 0.30 0.74 -0.75 4.63 4.88 1nudA1 ASP 434 HB2 -0.03 0.05 0.00 -0.04 2.71 2.69 1nudA1 ASP 434 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.82 1nudA1 VAL 435 H 0.01 0.81 0.24 -0.55 8.24 8.75 1nudA1 VAL 435 HA 0.03 0.18 0.86 -0.75 4.13 4.45 1nudA1 VAL 435 HB 0.05 -0.04 0.08 -0.04 2.12 2.17 1nudA1 VAL 435 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.65 1nudA1 VAL 435 HG23 0.03 0.04 -0.19 -0.04 0.95 0.78 1nudA1 THR 436 H 0.04 0.15 -0.15 -0.55 8.28 7.77 1nudA1 THR 436 HA 0.11 0.10 0.38 -0.75 4.39 4.23 1nudA1 THR 436 HB 0.02 0.01 0.03 -0.04 4.32 4.34 1nudA1 THR 436 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1nudA1 ASP 437 H 0.03 0.09 -0.21 -0.55 8.40 7.77 1nudA1 ASP 437 HA 0.01 0.27 0.39 -0.75 4.63 4.55 1nudA1 ASP 437 HB2 -0.00 0.03 0.11 -0.04 2.71 2.80 1nudA1 ASP 437 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1nudA1 LYS 438 H 0.07 0.30 -0.90 -0.55 8.42 7.34 1nudA1 LYS 438 HA -0.04 0.11 0.66 -0.75 4.32 4.30 1nudA1 LYS 438 HB2 0.04 0.29 0.08 -0.04 1.87 2.24 1nudA1 LYS 438 HB3 -0.07 -0.08 -0.04 -0.04 1.79 1.57 1nudA1 LYS 438 HG2 0.03 -0.11 -0.12 -0.04 1.46 1.22 1nudA1 LYS 438 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.38 1nudA1 LYS 438 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.64 1nudA1 LYS 438 HD3 0.00 0.08 -0.13 -0.04 1.68 1.60 1nudA1 LYS 438 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 1nudA1 LYS 438 HE3 0.09 -0.02 -0.06 -0.04 2.99 2.96 1nudA1 TYR 439 H 0.21 0.28 0.05 -0.55 8.29 8.28 1nudA1 TYR 439 HA 0.04 0.12 0.70 -0.75 4.56 4.67 1nudA1 TYR 439 HB2 0.03 0.02 0.10 -0.04 3.06 3.18 1nudA1 TYR 439 HB3 0.02 0.02 -0.00 -0.04 2.98 2.97 1nudA1 TYR 439 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 1nudA1 TYR 439 HE2 0.09 -0.02 -0.13 -0.04 6.85 6.74 1nudA1 LYS 440 H 0.06 0.31 -0.16 -0.55 8.42 8.08 1nudA1 LYS 440 HA 0.09 0.07 0.44 -0.75 4.32 4.17 1nudA1 LYS 440 HB2 0.12 -0.05 0.12 -0.04 1.87 2.02 1nudA1 LYS 440 HB3 0.05 0.14 -0.22 -0.04 1.79 1.72 1nudA1 LYS 440 HG2 0.07 -0.05 -0.10 -0.04 1.46 1.34 1nudA1 LYS 440 HG3 0.07 0.11 -0.20 -0.04 1.46 1.39 1nudA1 LYS 440 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1nudA1 LYS 440 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 1nudA1 LYS 440 HE2 0.00 -0.11 0.09 -0.04 2.99 2.94 1nudA1 LYS 440 HE3 0.03 -0.19 0.06 -0.04 2.99 2.84 1nudA1 TYR 441 H 0.32 0.14 0.11 -0.55 8.29 8.31 1nudA1 TYR 441 HA 0.05 0.11 0.52 -0.75 4.56 4.48 1nudA1 TYR 441 HB2 0.07 -0.04 -0.07 -0.04 3.06 2.98 1nudA1 TYR 441 HB3 0.05 -0.06 0.04 -0.04 2.98 2.96 1nudA1 TYR 441 HD2 0.06 0.05 0.01 -0.04 7.15 7.23 1nudA1 TYR 441 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 1nudA1 PRO 442 HA 0.05 0.05 0.42 -0.51 4.44 4.46 1nudA1 PRO 442 HB2 0.06 -0.08 0.03 -0.04 2.28 2.25 1nudA1 PRO 442 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 1nudA1 PRO 442 HG2 0.07 0.01 0.08 -0.04 2.03 2.14 1nudA1 PRO 442 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1nudA1 PRO 442 HD2 0.20 -0.01 0.18 -0.04 3.68 4.01 1nudA1 PRO 442 HD3 0.13 0.18 0.24 -0.04 3.65 4.17 1nudA1 GLU 443 H 0.03 0.14 0.19 -0.55 8.60 8.42 1nudA1 GLU 443 HA 0.17 0.06 0.50 -0.75 4.29 4.26 1nudA1 GLU 443 HB2 -0.02 -0.06 0.18 -0.04 2.09 2.15 1nudA1 GLU 443 HB3 0.17 -0.04 0.10 -0.04 1.99 2.18 1nudA1 GLU 443 HG2 0.05 -0.01 0.15 -0.04 2.34 2.49 1nudA1 GLU 443 HG3 0.06 0.17 0.13 -0.04 2.34 2.66 1nudA1 GLY 444 H 0.24 0.15 0.24 -0.55 8.43 8.51 1nudA1 GLY 444 HA2 -0.14 -0.02 0.32 -0.51 4.01 3.66 1nudA1 GLY 444 HA3 -0.20 0.16 0.68 -0.51 4.01 4.14 1nudA1 SER 445 H 0.07 0.30 0.10 -0.55 8.46 8.38 1nudA1 SER 445 HA 0.01 0.20 0.93 -0.75 4.49 4.87 1nudA1 SER 445 HB2 0.03 -0.08 0.12 -0.04 3.95 3.98 1nudA1 SER 445 HB3 0.04 0.11 -0.08 -0.04 3.93 3.96 1nudA1 ASP 446 H 0.00 0.23 0.16 -0.55 8.40 8.24 1nudA1 ASP 446 HA 0.00 0.10 0.38 -0.75 4.63 4.35 1nudA1 ASP 446 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.77 1nudA1 ASP 446 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 1nudA1 GLN 447 H -0.06 0.09 -0.24 -0.55 8.47 7.72 1nudA1 GLN 447 HA -0.20 0.09 0.41 -0.75 4.36 3.91 1nudA1 GLN 447 HB2 -0.28 0.02 0.03 -0.04 2.15 1.87 1nudA1 GLN 447 HB3 -1.02 0.09 0.03 -0.04 2.02 1.08 1nudA1 GLN 447 HG2 -0.19 0.08 0.03 -0.04 2.40 2.27 1nudA1 GLN 447 HG3 -0.17 0.01 0.03 -0.04 2.39 2.21 1nudA1 GLN 447 HE21 0.03 0.01 0.05 -0.04 6.97 7.02 1nudA1 GLN 447 HE22 0.06 0.07 0.03 -0.04 7.69 7.81 1nudA1 GLU 448 H 0.03 0.20 -0.20 -0.55 8.60 8.09 1nudA1 GLU 448 HA 0.18 0.08 0.39 -0.75 4.29 4.19 1nudA1 GLU 448 HB2 0.15 0.15 -0.07 -0.04 2.09 2.28 1nudA1 GLU 448 HB3 0.12 0.10 -0.03 -0.04 1.99 2.14 1nudA1 GLU 448 HG2 0.16 -0.23 0.12 -0.04 2.34 2.34 1nudA1 GLU 448 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.32 1nudA1 ARG 449 H 0.04 0.27 -0.26 -0.55 8.46 7.95 1nudA1 ARG 449 HA 0.04 0.08 0.47 -0.75 4.34 4.18 1nudA1 ARG 449 HB2 0.02 0.01 0.11 -0.04 1.90 1.99 1nudA1 ARG 449 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1nudA1 ARG 449 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1nudA1 ARG 449 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.66 1nudA1 ARG 449 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1nudA1 ARG 449 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.06 1nudA1 GLN 450 H 0.00 0.50 -0.05 -0.55 8.47 8.38 1nudA1 GLN 450 HA 0.03 0.00 0.45 -0.75 4.36 4.09 1nudA1 GLN 450 HB2 -0.07 0.02 0.23 -0.04 2.15 2.28 1nudA1 GLN 450 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.92 1nudA1 GLN 450 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1nudA1 GLN 450 HG3 -0.02 0.06 0.03 -0.04 2.39 2.42 1nudA1 GLN 450 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.78 1nudA1 GLN 450 HE22 -0.03 -0.01 -0.09 -0.04 7.69 7.52 1nudA1 VAL 451 H 0.06 0.57 -0.13 -0.55 8.24 8.19 1nudA1 VAL 451 HA 0.04 0.08 0.55 -0.75 4.13 4.05 1nudA1 VAL 451 HB 0.25 0.06 0.12 -0.04 2.12 2.51 1nudA1 VAL 451 HG13 0.20 0.11 -0.37 -0.04 0.97 0.87 1nudA1 VAL 451 HG23 0.08 0.06 0.04 -0.04 0.95 1.09 1nudA1 PHE 452 H 0.30 0.43 -0.14 -0.55 8.34 8.38 1nudA1 PHE 452 HA 0.26 0.05 0.39 -0.75 4.62 4.56 1nudA1 PHE 452 HB2 0.13 0.15 0.19 -0.04 3.15 3.58 1nudA1 PHE 452 HB3 0.06 0.04 0.21 -0.04 3.06 3.33 1nudA1 PHE 452 HD2 0.10 0.06 -0.08 -0.04 7.28 7.32 1nudA1 PHE 452 HE2 0.04 0.01 0.06 -0.04 7.38 7.45 1nudA1 PHE 452 HZ 0.03 0.11 0.11 -0.04 7.32 7.54 1nudA1 GLN 453 H 0.25 0.46 -0.13 -0.55 8.47 8.49 1nudA1 GLN 453 HA 0.09 0.00 0.40 -0.75 4.36 4.09 1nudA1 GLN 453 HB2 0.15 0.09 0.14 -0.04 2.15 2.49 1nudA1 GLN 453 HB3 0.06 0.09 0.02 -0.04 2.02 2.16 1nudA1 GLN 453 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.36 1nudA1 GLN 453 HG3 0.09 -0.03 0.05 -0.04 2.39 2.47 1nudA1 GLN 453 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1nudA1 GLN 453 HE22 0.07 -0.00 0.00 -0.04 7.69 7.72 1nudA1 LYS 454 H 0.01 0.32 -0.40 -0.55 8.42 7.79 1nudA1 LYS 454 HA -0.04 -0.03 0.46 -0.75 4.32 3.95 1nudA1 LYS 454 HB2 -0.02 -0.00 0.19 -0.04 1.87 2.00 1nudA1 LYS 454 HB3 -0.04 0.18 0.30 -0.04 1.79 2.20 1nudA1 LYS 454 HG2 -0.08 0.06 -0.18 -0.04 1.46 1.21 1nudA1 LYS 454 HG3 -0.04 -0.12 0.06 -0.04 1.46 1.32 1nudA1 LYS 454 HD2 -0.01 -0.13 0.04 -0.04 1.69 1.54 1nudA1 LYS 454 HD3 -0.02 0.16 0.13 -0.04 1.68 1.91 1nudA1 LYS 454 HE2 -0.05 0.30 -0.13 -0.04 2.99 3.07 1nudA1 LYS 454 HE3 -0.02 -0.15 -0.03 -0.04 2.99 2.75 1nudA1 ALA 455 H -0.19 0.67 -0.07 -0.55 8.40 8.26 1nudA1 ALA 455 HA -0.26 0.01 0.46 -0.75 4.34 3.80 1nudA1 ALA 455 HB3 -0.66 0.01 0.10 -0.04 1.41 0.82 1nudA1 LEU 456 H -0.29 0.72 0.02 -0.55 8.37 8.27 1nudA1 LEU 456 HA -0.20 -0.01 0.31 -0.75 4.35 3.70 1nudA1 LEU 456 HB2 -0.38 0.05 0.05 -0.04 1.64 1.32 1nudA1 LEU 456 HB3 -0.10 0.05 0.11 -0.04 1.64 1.66 1nudA1 LEU 456 HG -0.04 -0.03 -0.20 -0.04 1.64 1.34 1nudA1 LEU 456 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 1nudA1 LEU 456 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 1nudA1 GLY 457 H -0.10 0.58 -0.39 -0.55 8.43 7.98 1nudA1 GLY 457 HA2 -0.04 -0.09 0.35 -0.51 4.01 3.72 1nudA1 GLY 457 HA3 -0.05 0.11 0.31 -0.51 4.01 3.86 1nudA1 LYS 458 H -0.11 0.38 -0.23 -0.55 8.42 7.91 1nudA1 LYS 458 HA -0.06 0.02 0.48 -0.75 4.32 4.00 1nudA1 LYS 458 HB2 -0.12 0.11 0.05 -0.04 1.87 1.87 1nudA1 LYS 458 HB3 -0.09 -0.08 0.01 -0.04 1.79 1.59 1nudA1 LYS 458 HG2 -0.07 -0.07 0.03 -0.04 1.46 1.31 1nudA1 LYS 458 HG3 -0.10 0.27 0.13 -0.04 1.46 1.72 1nudA1 LYS 458 HD2 -0.16 0.02 0.05 -0.04 1.69 1.55 1nudA1 LYS 458 HD3 -0.11 -0.19 -0.06 -0.04 1.68 1.28 1nudA1 LYS 458 HE2 -0.08 0.10 0.01 -0.04 2.99 2.98 1nudA1 LYS 458 HE3 -0.08 -0.08 0.19 -0.04 2.99 2.97 1nudA1 LEU 459 H -0.09 0.40 -0.36 -0.55 8.37 7.76 1nudA1 LEU 459 HA -0.05 0.06 0.65 -0.75 4.35 4.26 1nudA1 LEU 459 HB2 -0.08 0.09 0.08 -0.04 1.64 1.69 1nudA1 LEU 459 HB3 -0.05 0.05 0.19 -0.04 1.64 1.80 1nudA1 LEU 459 HG -0.11 0.10 -0.05 -0.04 1.64 1.53 1nudA1 LEU 459 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.68 1nudA1 LEU 459 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 1nudA1 LYS 460 H -0.05 0.27 -0.56 -0.55 8.42 7.53 1nudA1 LYS 460 HA -0.02 0.14 0.63 -0.75 4.32 4.31 1nudA1 LYS 460 HB2 -0.03 0.14 -0.04 -0.04 1.87 1.90 1nudA1 LYS 460 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.68 1nudA1 LYS 460 HG2 -0.01 -0.10 -0.05 -0.04 1.46 1.26 1nudA1 LYS 460 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1nudA1 LYS 460 HD2 -0.03 0.24 -0.97 -0.04 1.69 0.89 1nudA1 LYS 460 HD3 -0.04 0.04 -0.17 -0.04 1.68 1.48 1nudA1 LYS 460 HE2 -0.01 -0.03 0.08 -0.04 2.99 2.98 1nudA1 LYS 460 HE3 0.00 -0.11 -0.01 -0.04 2.99 2.84 1nudA1 PRO 480 HA 0.01 0.00 0.16 -0.51 4.44 4.10 1nudA1 PRO 480 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1nudA1 PRO 480 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1nudA1 PRO 480 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 1nudA1 PRO 480 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.01 1nudA1 PRO 480 HD2 0.00 -0.03 -0.04 -0.04 3.68 3.58 1nudA1 PRO 480 HD3 0.00 -0.00 0.04 -0.04 3.65 3.64 1nudA1 SER 481 H 0.01 0.10 0.08 -0.55 8.46 8.10 1nudA1 SER 481 HA 0.00 0.09 0.48 -0.75 4.49 4.31 1nudA1 SER 481 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 1nudA1 SER 481 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 1nudA1 ILE 482 H 0.01 0.05 -0.03 -0.55 8.25 7.73 1nudA1 ILE 482 HA 0.01 0.35 0.95 -0.75 4.18 4.74 1nudA1 ILE 482 HB 0.01 -0.03 -0.03 -0.04 1.89 1.80 1nudA1 ILE 482 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 1nudA1 ILE 482 HG13 0.01 0.06 -0.23 -0.04 1.21 1.01 1nudA1 ILE 482 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 1nudA1 ILE 482 HD13 0.01 -0.04 -0.27 -0.04 0.88 0.53 1nudA1 ILE 483 H 0.01 0.49 0.38 -0.55 8.25 8.58 1nudA1 ILE 483 HA 0.00 0.18 0.89 -0.75 4.18 4.50 1nudA1 ILE 483 HB 0.00 0.01 0.01 -0.04 1.89 1.87 1nudA1 ILE 483 HG12 0.01 0.08 0.07 -0.04 1.49 1.60 1nudA1 ILE 483 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.06 1nudA1 ILE 483 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1nudA1 ILE 483 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 1nudA1 GLY 484 H 0.01 0.23 0.15 -0.55 8.43 8.27 1nudA1 GLY 484 HA2 0.02 0.57 1.06 -0.51 4.01 5.15 1nudA1 GLY 484 HA3 0.02 -0.07 0.24 -0.51 4.01 3.69 1nudA1 LYS 485 H 0.02 0.50 0.34 -0.55 8.42 8.73 1nudA1 LYS 485 HA 0.01 0.11 0.74 -0.75 4.32 4.43 1nudA1 LYS 485 HB2 0.01 0.03 -0.20 -0.04 1.87 1.67 1nudA1 LYS 485 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1nudA1 LYS 485 HG2 0.01 0.12 -0.14 -0.04 1.46 1.42 1nudA1 LYS 485 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1nudA1 LYS 485 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 1nudA1 LYS 485 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1nudA1 LYS 485 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1nudA1 LYS 485 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1nudA1 LEU 486 H 0.02 0.20 0.09 -0.55 8.37 8.14 1nudA1 LEU 486 HA 0.02 0.19 0.75 -0.75 4.35 4.56 1nudA1 LEU 486 HB2 0.03 0.03 -0.04 -0.04 1.64 1.61 1nudA1 LEU 486 HB3 0.01 -0.00 -0.18 -0.04 1.64 1.43 1nudA1 LEU 486 HG 0.04 -0.07 -0.31 -0.04 1.64 1.26 1nudA1 LEU 486 HD13 0.05 0.01 -0.40 -0.04 0.93 0.55 1nudA1 LEU 486 HD23 0.04 0.00 -0.25 -0.04 0.89 0.65 1nudA1 LYS 487 H 0.00 0.53 0.25 -0.55 8.42 8.65 1nudA1 LYS 487 HA 0.00 0.18 1.03 -0.75 4.32 4.77 1nudA1 LYS 487 HB2 0.00 0.00 -0.06 -0.04 1.87 1.77 1nudA1 LYS 487 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.80 1nudA1 LYS 487 HG2 -0.01 0.11 -0.01 -0.04 1.46 1.52 1nudA1 LYS 487 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1nudA1 LYS 487 HD2 -0.01 -0.07 -0.28 -0.04 1.69 1.28 1nudA1 LYS 487 HD3 -0.01 0.06 -0.07 -0.04 1.68 1.62 1nudA1 LYS 487 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1nudA1 LYS 487 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1nudA1 VAL 488 H -0.01 0.15 0.14 -0.55 8.24 7.97 1nudA1 VAL 488 HA -0.03 0.09 0.62 -0.75 4.13 4.06 1nudA1 VAL 488 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 1nudA1 VAL 488 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 1nudA1 VAL 488 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1nudA1 ALA 489 H -0.03 0.79 0.37 -0.55 8.40 8.99 1nudA1 ALA 489 HA -0.01 0.06 0.88 -0.75 4.34 4.51 1nudA1 ALA 489 HB3 -0.02 -0.02 -0.08 -0.04 1.41 1.24 1nudA1 GLY 490 H -0.01 0.07 0.07 -0.55 8.43 8.00 1nudA1 GLY 490 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.81 1nudA1 GLY 490 HA3 -0.01 0.11 0.45 -0.51 4.01 4.06 1nudA1 MET 491 H -0.00 0.04 0.14 -0.55 8.47 8.10 1nudA1 MET 491 HA -0.00 0.07 0.42 -0.75 4.52 4.25 1nudA1 MET 491 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 1nudA1 MET 491 HB3 -0.00 0.04 0.02 -0.04 2.03 2.05 1nudA1 MET 491 HG2 -0.01 0.04 0.03 -0.04 2.63 2.64 1nudA1 MET 491 HG3 -0.01 -0.09 0.08 -0.04 2.56 2.50 1nudA1 MET 491 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1nudA1 LEU 492 H 0.00 0.18 0.18 -0.55 8.37 8.19 1nudA1 LEU 492 HA 0.02 0.18 0.81 -0.75 4.35 4.60 1nudA1 LEU 492 HB2 0.00 0.10 0.27 -0.04 1.64 1.97 1nudA1 LEU 492 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1nudA1 LEU 492 HG -0.01 0.08 -0.17 -0.04 1.64 1.50 1nudA1 LEU 492 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1nudA1 LEU 492 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1nudA1 ALA 493 H 0.06 0.32 0.05 -0.55 8.40 8.28 1nudA1 ALA 493 HA 0.07 0.14 0.69 -0.75 4.34 4.49 1nudA1 ALA 493 HB3 0.04 0.02 -0.19 -0.04 1.41 1.24 1nudA1 VAL 494 H 0.17 0.82 0.10 -0.55 8.24 8.78 1nudA1 VAL 494 HA 0.39 -0.05 0.39 -0.75 4.13 4.11 1nudA1 VAL 494 HB 0.56 -0.01 0.21 -0.04 2.12 2.85 1nudA1 VAL 494 HG13 0.39 -0.00 -0.03 -0.04 0.97 1.29 1nudA1 VAL 494 HG23 0.23 0.08 -0.05 -0.04 0.95 1.17 1nudA1 GLY 495 H 0.48 0.16 0.25 -0.55 8.43 8.76 1nudA1 GLY 495 HA2 -0.77 -0.08 0.37 -0.51 4.01 3.02 1nudA1 GLY 495 HA3 -0.04 0.21 0.83 -0.51 4.01 4.50 1nudA1 LYS 496 H 0.15 0.62 0.04 -0.55 8.42 8.68 1nudA1 LYS 496 HA 0.03 0.10 0.77 -0.75 4.32 4.46 1nudA1 LYS 496 HB2 0.09 0.03 0.07 -0.04 1.87 2.02 1nudA1 LYS 496 HB3 0.05 0.03 0.15 -0.04 1.79 1.98 1nudA1 LYS 496 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1nudA1 LYS 496 HG3 0.03 -0.00 -0.17 -0.04 1.46 1.28 1nudA1 LYS 496 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1nudA1 LYS 496 HD3 0.03 -0.03 -0.13 -0.04 1.68 1.52 1nudA1 LYS 496 HE2 0.02 0.10 0.03 -0.04 2.99 3.10 1nudA1 LYS 496 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1nudA1 GLU 497 H 0.07 0.12 0.18 -0.55 8.60 8.43 1nudA1 GLU 497 HA 0.22 0.06 0.72 -0.75 4.29 4.54 1nudA1 GLU 497 HB2 0.07 0.03 -0.02 -0.04 2.09 2.13 1nudA1 GLU 497 HB3 0.06 -0.09 0.11 -0.04 1.99 2.03 1nudA1 GLU 497 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1nudA1 GLU 497 HG3 0.03 0.08 -0.42 -0.04 2.34 1.98 1nudA1 VAL 498 H 0.17 0.68 0.31 -0.55 8.24 8.85 1nudA1 VAL 498 HA 0.02 0.19 0.78 -0.75 4.13 4.36 1nudA1 VAL 498 HB -0.01 -0.05 0.12 -0.04 2.12 2.15 1nudA1 VAL 498 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.60 1nudA1 VAL 498 HG23 -0.08 0.01 -0.12 -0.04 0.95 0.72 1nudA1 ASN 499 H -0.03 0.33 0.17 -0.55 8.53 8.45 1nudA1 ASN 499 HA -0.09 0.27 1.12 -0.75 4.76 5.30 1nudA1 ASN 499 HB2 -0.02 0.20 0.17 -0.04 2.88 3.19 1nudA1 ASN 499 HB3 -0.04 -0.01 0.03 -0.04 2.79 2.73 1nudA1 ASN 499 HD21 0.00 -0.09 -0.17 -0.04 7.03 6.73 1nudA1 ASN 499 HD22 -0.00 0.12 -0.13 -0.04 7.74 7.69 1nudA1 LEU 500 H -0.14 0.68 0.32 -0.55 8.37 8.68 1nudA1 LEU 500 HA -0.06 0.29 1.02 -0.75 4.35 4.85 1nudA1 LEU 500 HB2 -0.17 -0.05 -0.06 -0.04 1.64 1.32 1nudA1 LEU 500 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.41 1nudA1 LEU 500 HG -0.09 -0.04 -0.59 -0.04 1.64 0.88 1nudA1 LEU 500 HD13 -0.13 -0.01 -0.22 -0.04 0.93 0.53 1nudA1 LEU 500 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.58 1nudA1 VAL 501 H -0.03 0.32 0.20 -0.55 8.24 8.18 1nudA1 VAL 501 HA -0.03 0.21 0.89 -0.75 4.13 4.45 1nudA1 VAL 501 HB -0.00 -0.05 0.06 -0.04 2.12 2.08 1nudA1 VAL 501 HG13 0.01 0.01 -0.29 -0.04 0.97 0.66 1nudA1 VAL 501 HG23 -0.02 0.01 -0.35 -0.04 0.95 0.55 1nudA1 LEU 502 H 0.05 0.55 0.20 -0.55 8.37 8.63 1nudA1 LEU 502 HA 0.05 0.07 0.55 -0.75 4.35 4.27 1nudA1 LEU 502 HB2 0.13 -0.01 -0.02 -0.04 1.64 1.70 1nudA1 LEU 502 HB3 0.18 -0.00 0.16 -0.04 1.64 1.93 1nudA1 LEU 502 HG 0.09 -0.02 -0.36 -0.04 1.64 1.31 1nudA1 LEU 502 HD13 0.05 0.01 -0.19 -0.04 0.93 0.77 1nudA1 LEU 502 HD23 0.11 -0.00 -0.19 -0.04 0.89 0.77 1nudA1 LEU 503 H 0.03 0.68 0.39 -0.55 8.37 8.93 1nudA1 LEU 503 HA 0.04 0.16 1.00 -0.75 4.35 4.79 1nudA1 LEU 503 HB2 0.02 -0.07 0.22 -0.04 1.64 1.76 1nudA1 LEU 503 HB3 0.02 0.01 -0.00 -0.04 1.64 1.62 1nudA1 LEU 503 HG 0.02 0.16 -0.12 -0.04 1.64 1.66 1nudA1 LEU 503 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1nudA1 LEU 503 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 1nudA1 LEU 504 H 0.03 0.81 0.40 -0.55 8.37 9.07 1nudA1 LEU 504 HA 0.02 0.46 1.20 -0.75 4.35 5.27 1nudA1 LEU 504 HB2 0.03 0.00 -0.01 -0.04 1.64 1.62 1nudA1 LEU 504 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 1nudA1 LEU 504 HG 0.05 -0.04 -0.40 -0.04 1.64 1.21 1nudA1 LEU 504 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.67 1nudA1 LEU 504 HD23 0.03 0.06 -0.24 -0.04 0.89 0.70 1nudA1 LYS 505 H 0.01 0.38 0.34 -0.55 8.42 8.59 1nudA1 LYS 505 HA 0.01 0.26 0.81 -0.75 4.32 4.65 1nudA1 LYS 505 HB2 0.01 0.02 -0.26 -0.04 1.87 1.60 1nudA1 LYS 505 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.67 1nudA1 LYS 505 HG2 0.01 -0.01 -0.39 -0.04 1.46 1.03 1nudA1 LYS 505 HG3 0.01 0.09 -0.26 -0.04 1.46 1.26 1nudA1 LYS 505 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.50 1nudA1 LYS 505 HD3 0.01 -0.04 -0.14 -0.04 1.68 1.46 1nudA1 LYS 505 HE2 0.01 0.06 -0.07 -0.04 2.99 2.95 1nudA1 LYS 505 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.84 1nudA1 ASN 506 H 0.01 0.61 0.11 -0.55 8.53 8.72 1nudA1 ASN 506 HA 0.01 0.12 0.76 -0.75 4.76 4.89 1nudA1 ASN 506 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.79 1nudA1 ASN 506 HB3 0.01 0.15 0.23 -0.04 2.79 3.14 1nudA1 ASN 506 HD21 0.01 0.19 0.03 -0.04 7.03 7.21 1nudA1 ASN 506 HD22 0.01 0.09 -0.42 -0.04 7.74 7.38 1nudA1 LEU 507 H 0.01 0.68 0.28 -0.55 8.37 8.79 1nudA1 LEU 507 HA 0.00 0.12 0.70 -0.75 4.35 4.42 1nudA1 LEU 507 HB2 0.00 0.20 0.15 -0.04 1.64 1.95 1nudA1 LEU 507 HB3 0.00 -0.03 0.14 -0.04 1.64 1.71 1nudA1 LEU 507 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1nudA1 LEU 507 HD13 0.00 -0.00 -0.23 -0.04 0.93 0.66 1nudA1 LEU 507 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1nudA1 SER 508 H 0.00 0.05 -0.24 -0.55 8.46 7.73 1nudA1 SER 508 HA 0.00 0.21 0.87 -0.75 4.49 4.82 1nudA1 SER 508 HB2 0.00 -0.05 0.09 -0.04 3.95 3.96 1nudA1 SER 508 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1nudA1 ARG 509 H 0.00 0.16 0.14 -0.55 8.46 8.21 1nudA1 ARG 509 HA 0.00 0.12 0.42 -0.75 4.34 4.13 1nudA1 ARG 509 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1nudA1 ARG 509 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 1nudA1 ARG 509 HG2 0.00 -0.08 0.01 -0.04 1.67 1.56 1nudA1 ARG 509 HG3 0.00 0.00 -0.18 -0.04 1.67 1.46 1nudA1 ARG 509 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1nudA1 ARG 509 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1nudA1 ASP 510 H 0.00 -0.04 -0.68 -0.55 8.40 7.14 1nudA1 ASP 510 HA 0.00 0.18 0.89 -0.75 4.63 4.96 1nudA1 ASP 510 HB2 0.00 -0.09 -0.04 -0.04 2.71 2.54 1nudA1 ASP 510 HB3 0.00 0.12 -0.19 -0.04 2.70 2.60 1nudA1 THR 511 H 0.00 0.13 0.15 -0.55 8.28 8.01 1nudA1 THR 511 HA 0.00 0.21 0.77 -0.75 4.39 4.62 1nudA1 THR 511 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 1nudA1 THR 511 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 1nudA1 LYS 512 H 0.00 0.54 0.29 -0.55 8.42 8.70 1nudA1 LYS 512 HA 0.00 0.20 0.98 -0.75 4.32 4.75 1nudA1 LYS 512 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.71 1nudA1 LYS 512 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1nudA1 LYS 512 HG2 0.00 0.18 -0.22 -0.04 1.46 1.38 1nudA1 LYS 512 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.24 1nudA1 LYS 512 HD2 0.00 0.20 -0.64 -0.04 1.69 1.21 1nudA1 LYS 512 HD3 0.00 -0.08 -0.35 -0.04 1.68 1.21 1nudA1 LYS 512 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 1nudA1 LYS 512 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1nudA1 THR 513 H 0.00 0.21 0.19 -0.55 8.28 8.13 1nudA1 THR 513 HA 0.00 0.24 1.00 -0.75 4.39 4.88 1nudA1 THR 513 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 1nudA1 THR 513 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1nudA1 VAL 514 H 0.00 0.77 0.35 -0.55 8.24 8.82 1nudA1 VAL 514 HA 0.01 0.32 1.19 -0.75 4.13 4.89 1nudA1 VAL 514 HB 0.01 -0.06 -0.20 -0.04 2.12 1.83 1nudA1 VAL 514 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1nudA1 VAL 514 HG23 0.01 -0.00 -0.36 -0.04 0.95 0.55 1nudA1 THR 515 H 0.01 0.71 0.37 -0.55 8.28 8.82 1nudA1 THR 515 HA -0.01 0.13 0.96 -0.75 4.39 4.71 1nudA1 THR 515 HB 0.01 0.03 0.22 -0.04 4.32 4.54 1nudA1 THR 515 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1nudA1 VAL 516 H -0.03 0.66 0.29 -0.55 8.24 8.61 1nudA1 VAL 516 HA 0.01 0.28 1.14 -0.75 4.13 4.80 1nudA1 VAL 516 HB -0.07 0.01 0.08 -0.04 2.12 2.10 1nudA1 VAL 516 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.61 1nudA1 VAL 516 HG23 -0.01 0.00 -0.30 -0.04 0.95 0.60 1nudA1 ASN 517 H 0.02 0.61 0.25 -0.55 8.53 8.87 1nudA1 ASN 517 HA -0.01 0.13 1.02 -0.75 4.76 5.15 1nudA1 ASN 517 HB2 0.03 0.01 0.05 -0.04 2.88 2.94 1nudA1 ASN 517 HB3 0.03 0.33 0.02 -0.04 2.79 3.13 1nudA1 ASN 517 HD21 -0.00 -0.07 -0.14 -0.04 7.03 6.78 1nudA1 ASN 517 HD22 -0.01 0.05 -0.64 -0.04 7.74 7.10 1nudA1 MET 518 H -0.02 0.57 0.44 -0.55 8.47 8.91 1nudA1 MET 518 HA 0.17 0.43 1.30 -0.75 4.52 5.67 1nudA1 MET 518 HB2 0.23 -0.07 0.03 -0.04 2.15 2.30 1nudA1 MET 518 HB3 0.61 0.01 0.03 -0.04 2.03 2.63 1nudA1 MET 518 HG2 0.23 -0.03 -0.17 -0.04 2.63 2.62 1nudA1 MET 518 HG3 0.13 -0.12 -0.66 -0.04 2.56 1.88 1nudA1 MET 518 HE3 0.00 0.03 -0.29 -0.04 2.10 1.80 1nudA1 THR 519 H 0.33 0.60 0.49 -0.55 8.28 9.15 1nudA1 THR 519 HA 0.15 0.20 0.95 -0.75 4.39 4.93 1nudA1 THR 519 HB 0.37 -0.09 0.12 -0.04 4.32 4.67 1nudA1 THR 519 HG23 0.18 -0.04 -0.44 -0.04 1.22 0.88 1nudA1 ALA 520 H 0.30 0.43 0.32 -0.55 8.40 8.90 1nudA1 ALA 520 HA 0.34 0.35 0.88 -0.75 4.34 5.16 1nudA1 ALA 520 HB3 0.31 -0.03 -0.08 -0.04 1.41 1.57 1nudA1 TRP 521 H 0.43 0.51 0.27 -0.55 7.97 8.64 1nudA1 TRP 521 HA 0.10 0.27 1.18 -0.75 4.62 5.42 1nudA1 TRP 521 HB2 0.08 -0.00 0.11 -0.04 3.23 3.37 1nudA1 TRP 521 HB3 0.05 0.05 -0.05 -0.04 3.23 3.25 1nudA1 TRP 521 HD1 0.11 0.00 -0.22 -0.04 7.22 7.07 1nudA1 TRP 521 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.16 1nudA1 TRP 521 HE3 -0.01 -0.03 -0.28 -0.04 7.59 7.23 1nudA1 TRP 521 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.31 1nudA1 TRP 521 HZ3 -0.11 0.16 -0.26 -0.04 7.13 6.87 1nudA1 TRP 521 HH2 -0.12 0.02 -0.04 -0.04 7.19 7.01 1nudA1 THR 522 H 0.23 0.56 0.38 -0.55 8.28 8.90 1nudA1 THR 522 HA 0.17 0.18 0.81 -0.75 4.39 4.80 1nudA1 THR 522 HB 0.17 -0.03 0.22 -0.04 4.32 4.64 1nudA1 THR 522 HG23 0.18 -0.00 -0.14 -0.04 1.22 1.21 1nudA1 ILE 523 H 0.15 0.46 0.26 -0.55 8.25 8.57 1nudA1 ILE 523 HA 0.13 0.25 0.96 -0.75 4.18 4.77 1nudA1 ILE 523 HB 0.05 0.08 -0.13 -0.04 1.89 1.85 1nudA1 ILE 523 HG12 0.13 -0.05 -0.33 -0.04 1.49 1.20 1nudA1 ILE 523 HG13 0.13 -0.08 -0.50 -0.04 1.21 0.71 1nudA1 ILE 523 HG23 0.12 0.01 -0.33 -0.04 0.93 0.68 1nudA1 ILE 523 HD13 0.09 0.00 -0.22 -0.04 0.88 0.72 1nudA1 ILE 524 H 0.04 0.56 0.15 -0.55 8.25 8.45 1nudA1 ILE 524 HA 0.20 0.08 0.72 -0.75 4.18 4.42 1nudA1 ILE 524 HB -0.03 -0.13 0.10 -0.04 1.89 1.78 1nudA1 ILE 524 HG12 0.07 0.21 -0.06 -0.04 1.49 1.66 1nudA1 ILE 524 HG13 0.10 0.28 -0.13 -0.04 1.21 1.42 1nudA1 ILE 524 HG23 0.26 -0.03 0.06 -0.04 0.93 1.18 1nudA1 ILE 524 HD13 0.16 0.01 -0.24 -0.04 0.88 0.76 1nudA1 TYR 525 H 0.44 0.17 0.13 -0.55 8.29 8.48 1nudA1 TYR 525 HA 0.07 0.13 0.29 -0.75 4.56 4.29 1nudA1 TYR 525 HB2 0.05 0.05 0.14 -0.04 3.06 3.26 1nudA1 TYR 525 HB3 0.19 0.07 0.16 -0.04 2.98 3.36 1nudA1 TYR 525 HD2 -0.31 -0.02 0.04 -0.04 7.15 6.82 1nudA1 TYR 525 HE2 0.24 0.10 0.08 -0.04 6.85 7.23 1nudA1 ASN 526 H -0.86 0.03 -0.40 -0.55 8.53 6.75 1nudA1 ASN 526 HA -1.35 0.04 0.53 -0.75 4.76 3.22 1nudA1 ASN 526 HB2 -2.87 0.08 0.10 -0.04 2.88 0.15 1nudA1 ASN 526 HB3 -2.30 -0.06 0.09 -0.04 2.79 0.49 1nudA1 ASN 526 HD21 -0.34 0.09 -0.01 -0.04 7.03 6.73 1nudA1 ASN 526 HD22 -0.96 0.06 -0.03 -0.04 7.74 6.76 1nudA1 GLY 527 H -0.26 0.63 -0.31 -0.55 8.43 7.95 1nudA1 GLY 527 HA2 -0.08 0.02 0.23 -0.51 4.01 3.66 1nudA1 GLY 527 HA3 -0.15 0.21 0.75 -0.51 4.01 4.31 1nudA1 THR 528 H -0.26 -0.03 -0.25 -0.55 8.28 7.19 1nudA1 THR 528 HA -0.11 0.05 0.34 -0.75 4.39 3.92 1nudA1 THR 528 HB -0.04 -0.17 0.14 -0.04 4.32 4.21 1nudA1 THR 528 HG23 0.00 0.05 -0.13 -0.04 1.22 1.10 1nudA1 LEU 529 H -0.09 0.07 0.22 -0.55 8.37 8.02 1nudA1 LEU 529 HA 0.05 0.07 0.55 -0.75 4.35 4.26 1nudA1 LEU 529 HB2 -0.22 -0.03 0.06 -0.04 1.64 1.40 1nudA1 LEU 529 HB3 -0.31 -0.02 -0.05 -0.04 1.64 1.22 1nudA1 LEU 529 HG -0.21 0.09 0.03 -0.04 1.64 1.50 1nudA1 LEU 529 HD13 -0.57 -0.02 -0.32 -0.04 0.93 -0.03 1nudA1 LEU 529 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.52 1nudA1 VAL 530 H 0.29 0.60 0.34 -0.55 8.24 8.92 1nudA1 VAL 530 HA 0.17 0.20 0.98 -0.75 4.13 4.73 1nudA1 VAL 530 HB 0.22 0.02 0.10 -0.04 2.12 2.43 1nudA1 VAL 530 HG13 0.19 0.01 -0.10 -0.04 0.97 1.03 1nudA1 VAL 530 HG23 0.13 -0.00 -0.19 -0.04 0.95 0.84 1nudA1 HIS 531 H 0.34 0.22 0.31 -0.55 8.41 8.74 1nudA1 HIS 531 HA -0.20 0.07 0.59 -0.75 4.63 4.33 1nudA1 HIS 531 HB2 -0.13 0.10 -0.39 -0.04 3.26 2.80 1nudA1 HIS 531 HB3 -0.41 -0.02 -0.04 -0.04 3.20 2.68 1nudA1 HIS 531 HD2 -0.19 0.04 0.06 -0.04 6.97 6.83 1nudA1 HIS 531 HE1 -0.45 -0.01 0.06 -0.04 7.75 7.30 1nudA1 GLU 532 H -1.38 0.15 0.18 -0.55 8.60 7.01 1nudA1 GLU 532 HA -1.14 0.16 0.82 -0.75 4.29 3.38 1nudA1 GLU 532 HB2 -1.90 -0.00 0.12 -0.04 2.09 0.26 1nudA1 GLU 532 HB3 -0.91 -0.01 0.19 -0.04 1.99 1.22 1nudA1 GLU 532 HG2 -0.31 -0.04 -0.33 -0.04 2.34 1.63 1nudA1 GLU 532 HG3 -0.42 0.06 0.07 -0.04 2.34 2.00 1nudA1 VAL 533 H -0.10 0.73 0.49 -0.55 8.24 8.82 1nudA1 VAL 533 HA 0.05 0.24 0.92 -0.75 4.13 4.59 1nudA1 VAL 533 HB 0.20 -0.10 -0.07 -0.04 2.12 2.10 1nudA1 VAL 533 HG13 0.19 0.04 -0.16 -0.04 0.97 1.00 1nudA1 VAL 533 HG23 0.15 0.00 -0.12 -0.04 0.95 0.95 1nudA1 TRP 534 H 0.08 0.23 0.26 -0.55 7.97 8.00 1nudA1 TRP 534 HA -0.00 0.10 0.53 -0.75 4.62 4.49 1nudA1 TRP 534 HB2 0.05 0.15 -0.08 -0.04 3.23 3.31 1nudA1 TRP 534 HB3 0.04 -0.09 -0.14 -0.04 3.23 2.99 1nudA1 TRP 534 HD1 0.04 0.01 0.14 -0.04 7.22 7.37 1nudA1 TRP 534 HE1 0.04 0.02 0.04 -0.04 10.20 10.25 1nudA1 TRP 534 HE3 0.07 -0.11 -0.56 -0.04 7.59 6.96 1nudA1 TRP 534 HZ2 0.08 0.06 -0.09 -0.04 7.44 7.45 1nudA1 TRP 534 HZ3 0.09 0.02 -0.32 -0.04 7.13 6.88 1nudA1 TRP 534 HH2 0.13 0.02 -0.19 -0.04 7.19 7.12 1nudA1 LYS 535 H -1.07 0.33 0.22 -0.55 8.42 7.35 1nudA1 LYS 535 HA -0.86 0.25 0.60 -0.75 4.32 3.56 1nudA1 LYS 535 HB2 -0.26 0.12 0.21 -0.04 1.87 1.91 1nudA1 LYS 535 HB3 -0.22 0.02 -0.05 -0.04 1.79 1.50 1nudA1 LYS 535 HG2 -0.24 -0.07 -0.08 -0.04 1.46 1.03 1nudA1 LYS 535 HG3 -0.30 0.01 -0.16 -0.04 1.46 0.97 1nudA1 LYS 535 HD2 -0.12 0.02 -0.05 -0.04 1.69 1.50 1nudA1 LYS 535 HD3 -0.12 -0.01 -0.05 -0.04 1.68 1.46 1nudA1 LYS 535 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.79 1nudA1 LYS 535 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.78 1nudA1 ASP 536 H -0.61 0.64 0.40 -0.55 8.40 8.28 1nudA1 ASP 536 HA -0.28 0.05 0.58 -0.75 4.63 4.23 1nudA1 ASP 536 HB2 -0.51 0.05 -0.18 -0.04 2.71 2.03 1nudA1 ASP 536 HB3 -0.09 -0.02 -0.06 -0.04 2.70 2.49 1nudA1 SER 537 H -0.07 0.20 0.28 -0.55 8.46 8.33 1nudA1 SER 537 HA -0.05 0.38 1.08 -0.75 4.49 5.14 1nudA1 SER 537 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.89 1nudA1 SER 537 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.85 1nudA1 ALA 538 H -0.06 0.20 0.16 -0.55 8.40 8.16 1nudA1 ALA 538 HA -0.06 0.02 0.54 -0.75 4.34 4.08 1nudA1 ALA 538 HB3 -0.26 0.06 -0.04 -0.04 1.41 1.13 1nudA1 THR 539 H -0.03 0.19 0.20 -0.55 8.28 8.09 1nudA1 THR 539 HA -0.02 0.31 1.10 -0.75 4.39 5.02 1nudA1 THR 539 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 1nudA1 THR 539 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.99 1nudA1 MET 540 H -0.01 0.65 0.34 -0.55 8.47 8.90 1nudA1 MET 540 HA -0.00 0.08 0.57 -0.75 4.52 4.42 1nudA1 MET 540 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 1nudA1 MET 540 HB3 -0.01 0.08 -0.31 -0.04 2.03 1.76 1nudA1 MET 540 HG2 -0.01 0.07 -0.11 -0.04 2.63 2.55 1nudA1 MET 540 HG3 0.00 -0.03 -0.40 -0.04 2.56 2.09 1nudA1 MET 540 HE3 -0.06 -0.00 -0.26 -0.04 2.10 1.74 1nudA1 SER 541 H 0.01 0.20 0.15 -0.55 8.46 8.27 1nudA1 SER 541 HA 0.00 0.31 1.17 -0.75 4.49 5.21 1nudA1 SER 541 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 1nudA1 SER 541 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 1nudA1 LEU 542 H 0.01 0.56 0.30 -0.55 8.37 8.68 1nudA1 LEU 542 HA 0.01 0.14 0.92 -0.75 4.35 4.66 1nudA1 LEU 542 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 1nudA1 LEU 542 HB3 0.01 0.14 -0.01 -0.04 1.64 1.73 1nudA1 LEU 542 HG 0.01 -0.06 -0.38 -0.04 1.64 1.16 1nudA1 LEU 542 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 1nudA1 LEU 542 HD23 0.01 0.04 -0.25 -0.04 0.89 0.66 1nudA1 ASP 543 H 0.01 0.11 0.13 -0.55 8.40 8.10 1nudA1 ASP 543 HA 0.01 0.08 0.64 -0.75 4.63 4.61 1nudA1 ASP 543 HB2 0.01 -0.02 0.03 -0.04 2.71 2.68 1nudA1 ASP 543 HB3 0.01 0.10 0.08 -0.04 2.70 2.84 1nudA1 PRO 544 HA 0.00 0.22 0.48 -0.51 4.44 4.63 1nudA1 PRO 544 HB2 0.00 -0.07 0.09 -0.04 2.28 2.26 1nudA1 PRO 544 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 1nudA1 PRO 544 HG2 0.00 0.12 -0.20 -0.04 2.03 1.91 1nudA1 PRO 544 HG3 0.00 -0.01 -0.85 -0.04 2.03 1.13 1nudA1 PRO 544 HD2 0.00 0.06 0.09 -0.04 3.68 3.80 1nudA1 PRO 544 HD3 0.00 0.01 -0.01 -0.04 3.65 3.61 1nudA1 GLU 545 H 0.01 0.71 0.41 -0.55 8.60 9.18 1nudA1 GLU 545 HA 0.01 0.05 0.37 -0.75 4.29 3.97 1nudA1 GLU 545 HB2 0.00 0.10 -0.50 -0.04 2.09 1.65 1nudA1 GLU 545 HB3 0.00 -0.06 0.14 -0.04 1.99 2.04 1nudA1 GLU 545 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1nudA1 GLU 545 HG3 0.00 -0.05 0.06 -0.04 2.34 2.32 1nudA1 GLU 546 H 0.01 0.58 -0.37 -0.55 8.60 8.28 1nudA1 GLU 546 HA 0.01 0.05 0.49 -0.75 4.29 4.08 1nudA1 GLU 546 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1nudA1 GLU 546 HB3 0.01 -0.06 0.15 -0.04 1.99 2.04 1nudA1 GLU 546 HG2 0.01 0.18 -0.21 -0.04 2.34 2.28 1nudA1 GLU 546 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1nudA1 GLU 547 H 0.01 0.14 0.25 -0.55 8.60 8.46 1nudA1 GLU 547 HA 0.01 0.23 1.01 -0.75 4.29 4.78 1nudA1 GLU 547 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1nudA1 GLU 547 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1nudA1 GLU 547 HG2 0.01 0.00 -0.06 -0.04 2.34 2.26 1nudA1 GLU 547 HG3 0.01 0.13 -0.03 -0.04 2.34 2.41 1nudA1 ALA 548 H 0.02 0.78 0.33 -0.55 8.40 8.99 1nudA1 ALA 548 HA 0.03 0.10 0.72 -0.75 4.34 4.44 1nudA1 ALA 548 HB3 0.03 0.01 -0.13 -0.04 1.41 1.27 1nudA1 GLU 549 H 0.05 0.20 0.15 -0.55 8.60 8.45 1nudA1 GLU 549 HA 0.07 0.35 1.16 -0.75 4.29 5.11 1nudA1 GLU 549 HB2 0.04 0.03 -0.12 -0.04 2.09 2.00 1nudA1 GLU 549 HB3 0.03 -0.01 -0.07 -0.04 1.99 1.90 1nudA1 GLU 549 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 1nudA1 GLU 549 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1nudA1 HIS 550 H 0.15 0.58 0.24 -0.55 8.41 8.83 1nudA1 HIS 550 HA 0.05 0.20 0.84 -0.75 4.63 4.96 1nudA1 HIS 550 HB2 0.06 -0.01 -0.10 -0.04 3.26 3.17 1nudA1 HIS 550 HB3 0.07 -0.08 0.06 -0.04 3.20 3.21 1nudA1 HIS 550 HD2 0.07 -0.00 0.03 -0.04 6.97 7.02 1nudA1 HIS 550 HE1 0.25 -0.05 -0.13 -0.04 7.75 7.77 1nudA1 PRO 551 HA -0.11 0.19 0.77 -0.51 4.44 4.78 1nudA1 PRO 551 HB2 -0.08 0.03 -0.04 -0.04 2.28 2.15 1nudA1 PRO 551 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 1nudA1 PRO 551 HG2 -0.15 0.00 0.15 -0.04 2.03 1.99 1nudA1 PRO 551 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 1nudA1 PRO 551 HD2 -0.12 0.07 0.24 -0.04 3.68 3.82 1nudA1 PRO 551 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 1nudA1 ILE 552 H -0.15 0.65 0.25 -0.55 8.25 8.45 1nudA1 ILE 552 HA -0.21 0.16 0.81 -0.75 4.18 4.18 1nudA1 ILE 552 HB -0.28 -0.10 -0.02 -0.04 1.89 1.45 1nudA1 ILE 552 HG12 0.05 0.06 -0.20 -0.04 1.49 1.35 1nudA1 ILE 552 HG13 -0.03 0.02 -0.33 -0.04 1.21 0.83 1nudA1 ILE 552 HG23 -1.29 -0.00 -0.27 -0.04 0.93 -0.68 1nudA1 ILE 552 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1nudA1 LYS 553 H -0.25 0.25 0.09 -0.55 8.42 7.96 1nudA1 LYS 553 HA -0.16 0.35 1.00 -0.75 4.32 4.76 1nudA1 LYS 553 HB2 -0.05 0.04 -0.14 -0.04 1.87 1.67 1nudA1 LYS 553 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1nudA1 LYS 553 HG2 0.00 -0.08 -0.35 -0.04 1.46 0.99 1nudA1 LYS 553 HG3 -0.02 0.06 -0.07 -0.04 1.46 1.39 1nudA1 LYS 553 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1nudA1 LYS 553 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1nudA1 LYS 553 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1nudA1 LYS 553 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1nudA1 ILE 554 H -0.11 0.73 0.24 -0.55 8.25 8.55 1nudA1 ILE 554 HA 0.01 0.16 0.98 -0.75 4.18 4.58 1nudA1 ILE 554 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 1nudA1 ILE 554 HG12 -0.56 0.07 -0.20 -0.04 1.49 0.76 1nudA1 ILE 554 HG13 -0.62 -0.09 -0.45 -0.04 1.21 0.01 1nudA1 ILE 554 HG23 0.22 0.06 -0.07 -0.04 0.93 1.11 1nudA1 ILE 554 HD13 -0.18 -0.00 -0.20 -0.04 0.88 0.45 1nudA1 SER 555 H 0.08 0.16 0.14 -0.55 8.46 8.30 1nudA1 SER 555 HA 0.07 0.12 0.57 -0.75 4.49 4.50 1nudA1 SER 555 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1nudA1 SER 555 HB3 0.04 0.10 0.12 -0.04 3.93 4.16 1nudA1 TYR 556 H 0.06 0.18 0.11 -0.55 8.29 8.08 1nudA1 TYR 556 HA -1.29 0.13 0.41 -0.75 4.56 3.05 1nudA1 TYR 556 HB2 -0.13 0.20 -0.13 -0.04 3.06 2.95 1nudA1 TYR 556 HB3 -0.14 -0.09 0.14 -0.04 2.98 2.84 1nudA1 TYR 556 HD2 -0.14 -0.06 0.01 -0.04 7.15 6.92 1nudA1 TYR 556 HE2 -0.06 0.04 -0.02 -0.04 6.85 6.76 1nudA1 ALA 557 H -0.03 0.08 -0.03 -0.55 8.40 7.87 1nudA1 ALA 557 HA -0.30 0.08 0.29 -0.75 4.34 3.66 1nudA1 ALA 557 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1nudA1 GLN 558 H -0.12 0.01 -0.53 -0.55 8.47 7.28 1nudA1 GLN 558 HA -0.02 0.09 0.51 -0.75 4.36 4.19 1nudA1 GLN 558 HB2 0.09 0.03 0.16 -0.04 2.15 2.38 1nudA1 GLN 558 HB3 0.11 0.20 0.14 -0.04 2.02 2.43 1nudA1 GLN 558 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 1nudA1 GLN 558 HG3 0.03 -0.19 0.06 -0.04 2.39 2.24 1nudA1 GLN 558 HE21 0.30 -0.00 0.15 -0.04 6.97 7.38 1nudA1 GLN 558 HE22 0.14 0.04 0.10 -0.04 7.69 7.93 1nudA1 TYR 559 H -0.14 0.35 0.05 -0.55 8.29 8.01 1nudA1 TYR 559 HA 0.07 0.10 0.55 -0.75 4.56 4.53 1nudA1 TYR 559 HB2 0.06 -0.04 -0.01 -0.04 3.06 3.03 1nudA1 TYR 559 HB3 0.05 -0.01 0.02 -0.04 2.98 2.99 1nudA1 TYR 559 HD2 0.02 -0.02 -0.38 -0.04 7.15 6.74 1nudA1 TYR 559 HE2 0.14 -0.01 -0.05 -0.04 6.85 6.89 1nudA1 GLU 560 H -0.72 0.86 0.01 -0.55 8.60 8.20 1nudA1 GLU 560 HA -0.04 0.02 0.36 -0.75 4.29 3.86 1nudA1 GLU 560 HB2 -0.68 0.02 0.05 -0.04 2.09 1.44 1nudA1 GLU 560 HB3 -1.77 -0.05 0.04 -0.04 1.99 0.17 1nudA1 GLU 560 HG2 -1.24 -0.12 -0.15 -0.04 2.34 0.79 1nudA1 GLU 560 HG3 -0.65 0.10 -0.08 -0.04 2.34 1.68 1nudA1 ARG 561 H -0.26 0.24 -0.46 -0.55 8.46 7.43 1nudA1 ARG 561 HA -0.33 0.02 0.36 -0.75 4.34 3.64 1nudA1 ARG 561 HB2 -0.30 0.02 0.12 -0.04 1.90 1.69 1nudA1 ARG 561 HB3 -0.34 0.15 0.09 -0.04 1.80 1.66 1nudA1 ARG 561 HG2 -0.71 -0.02 -0.00 -0.04 1.67 0.89 1nudA1 ARG 561 HG3 -1.35 0.01 -0.11 -0.04 1.67 0.18 1nudA1 ARG 561 HD2 -0.35 -0.04 0.03 -0.04 3.22 2.82 1nudA1 ARG 561 HD3 -0.34 0.00 0.08 -0.04 3.22 2.92 1nudA1 TYR 562 H 0.03 0.30 -0.27 -0.55 8.29 7.79 1nudA1 TYR 562 HA -0.04 0.24 0.95 -0.75 4.56 4.95 1nudA1 TYR 562 HB2 -0.01 -0.01 -0.01 -0.04 3.06 2.99 1nudA1 TYR 562 HB3 0.01 -0.08 0.10 -0.04 2.98 2.97 1nudA1 TYR 562 HD2 -0.17 0.06 -0.04 -0.04 7.15 6.95 1nudA1 TYR 562 HE2 -0.30 -0.01 -0.01 -0.04 6.85 6.48 1nudA1 LEU 563 H 0.08 0.33 -0.07 -0.55 8.37 8.17 1nudA1 LEU 563 HA 0.15 -0.05 0.62 -0.75 4.35 4.32 1nudA1 LEU 563 HB2 0.27 0.04 -0.03 -0.04 1.64 1.89 1nudA1 LEU 563 HB3 0.16 0.06 0.10 -0.04 1.64 1.92 1nudA1 LEU 563 HG 0.13 0.13 -0.09 -0.04 1.64 1.77 1nudA1 LEU 563 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.81 1nudA1 LEU 563 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 1nudA1 LYS 564 H 0.14 0.06 0.26 -0.55 8.42 8.33 1nudA1 LYS 564 HA 0.12 0.31 0.83 -0.75 4.32 4.82 1nudA1 LYS 564 HB2 0.17 -0.05 0.11 -0.04 1.87 2.06 1nudA1 LYS 564 HB3 0.19 -0.10 0.17 -0.04 1.79 2.01 1nudA1 LYS 564 HG2 0.14 0.12 -0.06 -0.04 1.46 1.62 1nudA1 LYS 564 HG3 0.12 -0.06 -0.00 -0.04 1.46 1.48 1nudA1 LYS 564 HD2 0.07 0.17 0.13 -0.04 1.69 2.02 1nudA1 LYS 564 HD3 0.08 0.11 -0.23 -0.04 1.68 1.60 1nudA1 LYS 564 HE2 0.11 0.06 -0.11 -0.04 2.99 3.01 1nudA1 LYS 564 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.89 1nudA1 SER 565 H 0.18 0.18 0.15 -0.55 8.46 8.42 1nudA1 SER 565 HA 0.14 0.22 0.30 -0.75 4.49 4.40 1nudA1 SER 565 HB2 0.13 0.16 0.05 -0.04 3.95 4.25 1nudA1 SER 565 HB3 0.14 -0.00 0.09 -0.04 3.93 4.13 1nudA1 ASP 566 H 0.19 -0.07 -1.06 -0.55 8.40 6.91 1nudA1 ASP 566 HA 0.19 0.10 0.58 -0.75 4.63 4.75 1nudA1 ASP 566 HB2 0.19 0.15 0.16 -0.04 2.71 3.17 1nudA1 ASP 566 HB3 0.23 -0.03 0.09 -0.04 2.70 2.95 1nudA1 ASN 567 H 0.14 0.85 0.11 -0.55 8.53 9.09 1nudA1 ASN 567 HA 0.10 0.00 0.31 -0.75 4.76 4.42 1nudA1 ASN 567 HB2 0.09 0.10 0.01 -0.04 2.88 3.04 1nudA1 ASN 567 HB3 0.08 -0.01 0.28 -0.04 2.79 3.10 1nudA1 ASN 567 HD21 0.15 0.02 -0.07 -0.04 7.03 7.09 1nudA1 ASN 567 HD22 0.10 -0.00 -0.06 -0.04 7.74 7.74 1nudA1 MET 568 H 0.12 0.06 -0.13 -0.55 8.47 7.96 1nudA1 MET 568 HA 0.07 0.45 1.14 -0.75 4.52 5.43 1nudA1 MET 568 HB2 0.15 -0.01 -0.06 -0.04 2.15 2.18 1nudA1 MET 568 HB3 0.13 -0.03 -0.11 -0.04 2.03 1.98 1nudA1 MET 568 HG2 0.14 0.09 -0.12 -0.04 2.63 2.69 1nudA1 MET 568 HG3 0.17 0.23 -0.23 -0.04 2.56 2.69 1nudA1 MET 568 HE3 0.20 0.02 -0.17 -0.04 2.10 2.10 1nudA1 ILE 569 H 0.06 0.46 0.30 -0.55 8.25 8.52 1nudA1 ILE 569 HA 0.13 0.22 0.97 -0.75 4.18 4.74 1nudA1 ILE 569 HB 0.01 -0.04 -0.04 -0.04 1.89 1.78 1nudA1 ILE 569 HG12 0.01 0.06 -0.26 -0.04 1.49 1.27 1nudA1 ILE 569 HG13 -0.06 -0.06 -0.54 -0.04 1.21 0.51 1nudA1 ILE 569 HG23 0.11 -0.00 -0.31 -0.04 0.93 0.69 1nudA1 ILE 569 HD13 -0.26 -0.00 -0.18 -0.04 0.88 0.40 1nudA1 ARG 570 H 0.20 0.95 0.31 -0.55 8.46 9.37 1nudA1 ARG 570 HA 0.13 0.07 0.83 -0.75 4.34 4.62 1nudA1 ARG 570 HB2 0.13 -0.01 -0.00 -0.04 1.90 1.98 1nudA1 ARG 570 HB3 0.22 0.01 0.21 -0.04 1.80 2.19 1nudA1 ARG 570 HG2 0.12 -0.03 -0.08 -0.04 1.67 1.64 1nudA1 ARG 570 HG3 0.19 0.09 -0.44 -0.04 1.67 1.46 1nudA1 ARG 570 HD2 0.18 -0.00 -0.12 -0.04 3.22 3.23 1nudA1 ARG 570 HD3 0.12 -0.04 -0.09 -0.04 3.22 3.17 1nudA1 ILE 571 H 0.11 0.67 0.32 -0.55 8.25 8.80 1nudA1 ILE 571 HA 0.20 0.23 0.98 -0.75 4.18 4.84 1nudA1 ILE 571 HB 0.06 0.03 0.11 -0.04 1.89 2.05 1nudA1 ILE 571 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 1nudA1 ILE 571 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.98 1nudA1 ILE 571 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.81 1nudA1 ILE 571 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 1nudA1 THR 572 H 0.25 0.60 0.40 -0.55 8.28 8.98 1nudA1 THR 572 HA 0.07 0.22 1.08 -0.75 4.39 5.00 1nudA1 THR 572 HB 0.20 0.26 0.13 -0.04 4.32 4.87 1nudA1 THR 572 HG23 -0.13 -0.04 -0.22 -0.04 1.22 0.79 1nudA1 ALA 573 H 0.00 0.79 0.34 -0.55 8.40 8.98 1nudA1 ALA 573 HA 0.10 0.31 0.96 -0.75 4.34 4.95 1nudA1 ALA 573 HB3 0.08 -0.03 -0.06 -0.04 1.41 1.36 1nudA1 VAL 574 H 0.03 0.80 0.24 -0.55 8.24 8.76 1nudA1 VAL 574 HA -0.05 0.22 1.01 -0.75 4.13 4.56 1nudA1 VAL 574 HB 0.02 0.05 0.09 -0.04 2.12 2.24 1nudA1 VAL 574 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.71 1nudA1 VAL 574 HG23 -0.09 0.00 -0.16 -0.04 0.95 0.66 1nudA1 CYS 575 H -0.00 0.75 0.25 -0.55 8.50 8.95 1nudA1 CYS 575 HA 0.02 0.33 1.02 -0.75 4.58 5.19 1nudA1 CYS 575 HB2 0.01 -0.02 0.05 -0.04 2.97 2.97 1nudA1 CYS 575 HB3 0.01 -0.01 -0.13 -0.04 2.97 2.80 1nudA1 LYS 576 H 0.02 0.70 0.38 -0.55 8.42 8.96 1nudA1 LYS 576 HA 0.04 0.19 1.00 -0.75 4.32 4.80 1nudA1 LYS 576 HB2 0.07 -0.03 -0.08 -0.04 1.87 1.79 1nudA1 LYS 576 HB3 0.04 -0.02 0.13 -0.04 1.79 1.91 1nudA1 LYS 576 HG2 0.06 -0.08 -0.10 -0.04 1.46 1.30 1nudA1 LYS 576 HG3 0.04 0.08 -0.36 -0.04 1.46 1.18 1nudA1 LYS 576 HD2 0.08 0.17 -0.16 -0.04 1.69 1.73 1nudA1 LYS 576 HD3 0.14 -0.13 -0.06 -0.04 1.68 1.59 1nudA1 LYS 576 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1nudA1 LYS 576 HE3 0.06 -0.12 -0.06 -0.04 2.99 2.83 1nudA1 VAL 577 H 0.03 0.32 0.12 -0.55 8.24 8.16 1nudA1 VAL 577 HA 0.01 0.33 0.97 -0.75 4.13 4.69 1nudA1 VAL 577 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1nudA1 VAL 577 HG13 0.01 0.03 -0.00 -0.04 0.97 0.97 1nudA1 VAL 577 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.76 1nudA1 PRO 578 HA 0.00 -0.02 0.46 -0.51 4.44 4.38 1nudA1 PRO 578 HB2 0.00 0.00 0.16 -0.04 2.28 2.40 1nudA1 PRO 578 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1nudA1 PRO 578 HG2 0.00 -0.00 0.16 -0.04 2.03 2.14 1nudA1 PRO 578 HG3 0.00 0.03 0.12 -0.04 2.03 2.13 1nudA1 PRO 578 HD2 0.01 -0.04 0.34 -0.04 3.68 3.94 1nudA1 PRO 578 HD3 0.01 0.45 0.45 -0.04 3.65 4.52 1nudA1 ASP 579 H -0.01 0.12 0.18 -0.55 8.40 8.14 1nudA1 ASP 579 HA -0.02 -0.02 0.37 -0.75 4.63 4.21 1nudA1 ASP 579 HB2 -0.01 0.23 0.10 -0.04 2.71 2.99 1nudA1 ASP 579 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1nudA1 GLU 580 H 0.01 0.28 -0.87 -0.55 8.60 7.47 1nudA1 GLU 580 HA 0.01 0.08 0.70 -0.75 4.29 4.32 1nudA1 GLU 580 HB2 0.02 -0.01 0.02 -0.04 2.09 2.07 1nudA1 GLU 580 HB3 0.02 -0.01 0.13 -0.04 1.99 2.08 1nudA1 GLU 580 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 1nudA1 GLU 580 HG3 0.01 0.19 -0.08 -0.04 2.34 2.41 1nudA1 SER 581 H 0.03 0.07 0.18 -0.55 8.46 8.20 1nudA1 SER 581 HA 0.10 0.03 0.46 -0.75 4.49 4.32 1nudA1 SER 581 HB2 0.06 -0.03 0.17 -0.04 3.95 4.11 1nudA1 SER 581 HB3 0.05 0.01 0.15 -0.04 3.93 4.10 1nudA1 GLU 582 H 0.21 0.04 0.16 -0.55 8.60 8.47 1nudA1 GLU 582 HA 0.08 0.14 0.56 -0.75 4.29 4.31 1nudA1 GLU 582 HB2 0.13 -0.03 -0.01 -0.04 2.09 2.13 1nudA1 GLU 582 HB3 0.07 -0.02 -0.08 -0.04 1.99 1.92 1nudA1 GLU 582 HG2 0.18 -0.01 -0.09 -0.04 2.34 2.38 1nudA1 GLU 582 HG3 0.16 0.03 -0.04 -0.04 2.34 2.46 1nudA1 VAL 583 H 0.02 0.45 0.20 -0.55 8.24 8.36 1nudA1 VAL 583 HA -0.01 0.16 0.87 -0.75 4.13 4.40 1nudA1 VAL 583 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 1nudA1 VAL 583 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.70 1nudA1 VAL 583 HG23 0.01 0.05 -0.14 -0.04 0.95 0.83 1nudA1 VAL 584 H -0.06 0.20 0.05 -0.55 8.24 7.88 1nudA1 VAL 584 HA -0.13 0.24 0.98 -0.75 4.13 4.47 1nudA1 VAL 584 HB -0.15 -0.02 0.06 -0.04 2.12 1.97 1nudA1 VAL 584 HG13 -0.59 -0.00 -0.27 -0.04 0.97 0.07 1nudA1 VAL 584 HG23 -0.14 -0.00 -0.18 -0.04 0.95 0.59 1nudA1 VAL 585 H -0.07 0.89 0.36 -0.55 8.24 8.88 1nudA1 VAL 585 HA -0.02 0.16 0.80 -0.75 4.13 4.31 1nudA1 VAL 585 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 1nudA1 VAL 585 HG13 0.02 0.03 -0.32 -0.04 0.97 0.66 1nudA1 VAL 585 HG23 0.00 0.03 -0.21 -0.04 0.95 0.73 1nudA1 GLU 586 H -0.01 0.24 0.16 -0.55 8.60 8.44 1nudA1 GLU 586 HA 0.03 0.33 1.06 -0.75 4.29 4.96 1nudA1 GLU 586 HB2 0.09 -0.02 -0.06 -0.04 2.09 2.06 1nudA1 GLU 586 HB3 -0.00 0.03 -0.09 -0.04 1.99 1.89 1nudA1 GLU 586 HG2 -0.05 0.03 -0.22 -0.04 2.34 2.06 1nudA1 GLU 586 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 1nudA1 ARG 587 H 0.08 0.56 0.19 -0.55 8.46 8.75 1nudA1 ARG 587 HA 0.06 0.02 0.55 -0.75 4.34 4.22 1nudA1 ARG 587 HB2 0.04 0.15 0.01 -0.04 1.90 2.06 1nudA1 ARG 587 HB3 0.04 -0.08 -0.14 -0.04 1.80 1.59 1nudA1 ARG 587 HG2 0.02 0.00 -0.14 -0.04 1.67 1.52 1nudA1 ARG 587 HG3 0.03 -0.06 -0.41 -0.04 1.67 1.19 1nudA1 ARG 587 HD2 0.05 -0.04 0.07 -0.04 3.22 3.26 1nudA1 ARG 587 HD3 0.04 0.00 0.07 -0.04 3.22 3.29 1nudA1 ASP 588 H 0.08 0.14 0.16 -0.55 8.40 8.24 1nudA1 ASP 588 HA 0.09 0.21 1.01 -0.75 4.63 5.20 1nudA1 ASP 588 HB2 0.11 -0.06 0.11 -0.04 2.71 2.83 1nudA1 ASP 588 HB3 0.12 0.06 -0.03 -0.04 2.70 2.80 1nudA1 ILE 589 H 0.06 0.60 0.38 -0.55 8.25 8.75 1nudA1 ILE 589 HA 0.04 0.22 1.08 -0.75 4.18 4.76 1nudA1 ILE 589 HB -0.00 0.05 -0.06 -0.04 1.89 1.84 1nudA1 ILE 589 HG12 0.02 0.12 0.07 -0.04 1.49 1.66 1nudA1 ILE 589 HG13 -0.01 -0.11 -0.02 -0.04 1.21 1.03 1nudA1 ILE 589 HG23 0.00 0.01 -0.23 -0.04 0.93 0.68 1nudA1 ILE 589 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.61 1nudA1 ILE 590 H 0.03 0.20 0.14 -0.55 8.25 8.07 1nudA1 ILE 590 HA 0.05 0.36 1.07 -0.75 4.18 4.90 1nudA1 ILE 590 HB 0.03 -0.05 0.10 -0.04 1.89 1.94 1nudA1 ILE 590 HG12 0.11 0.11 -0.13 -0.04 1.49 1.54 1nudA1 ILE 590 HG13 0.09 -0.11 -0.33 -0.04 1.21 0.82 1nudA1 ILE 590 HG23 0.05 0.02 -0.16 -0.04 0.93 0.79 1nudA1 ILE 590 HD13 0.10 0.00 -0.09 -0.04 0.88 0.86 1nudA1 LEU 591 H 0.03 0.89 0.30 -0.55 8.37 9.04 1nudA1 LEU 591 HA 0.01 0.10 0.67 -0.75 4.35 4.38 1nudA1 LEU 591 HB2 -0.00 0.07 0.05 -0.04 1.64 1.72 1nudA1 LEU 591 HB3 0.05 -0.06 -0.24 -0.04 1.64 1.34 1nudA1 LEU 591 HG -0.06 -0.07 -0.25 -0.04 1.64 1.22 1nudA1 LEU 591 HD13 -0.11 -0.02 -0.38 -0.04 0.93 0.38 1nudA1 LEU 591 HD23 -0.37 -0.00 -0.24 -0.04 0.89 0.23 1nudA1 ASP 592 H 0.03 0.66 0.26 -0.55 8.40 8.80 1nudA1 ASP 592 HA 0.04 0.07 0.48 -0.75 4.63 4.47 1nudA1 ASP 592 HB2 0.02 0.01 0.19 -0.04 2.71 2.90 1nudA1 ASP 592 HB3 0.01 0.08 0.10 -0.04 2.70 2.86 1nudA1 ASN 593 H 0.04 0.10 0.20 -0.55 8.53 8.33 1nudA1 ASN 593 HA 0.10 0.15 0.75 -0.75 4.76 5.01 1nudA1 ASN 593 HB2 0.05 -0.10 0.14 -0.04 2.88 2.93 1nudA1 ASN 593 HB3 0.03 0.16 0.01 -0.04 2.79 2.95 1nudA1 ASN 593 HD21 0.10 0.19 0.04 -0.04 7.03 7.32 1nudA1 ASN 593 HD22 0.06 -0.14 0.15 -0.04 7.74 7.77 1nudA1 PRO 594 HA -0.10 -0.04 0.50 -0.51 4.44 4.29 1nudA1 PRO 594 HB2 -0.39 0.17 0.14 -0.04 2.28 2.15 1nudA1 PRO 594 HB3 -0.22 -0.01 0.18 -0.04 2.02 1.93 1nudA1 PRO 594 HG2 -0.13 0.01 0.14 -0.04 2.03 2.00 1nudA1 PRO 594 HG3 -1.04 -0.00 0.13 -0.04 2.03 1.08 1nudA1 PRO 594 HD2 -0.34 0.06 0.25 -0.04 3.68 3.61 1nudA1 PRO 594 HD3 -0.16 0.24 0.23 -0.04 3.65 3.92 1nudA1 THR 595 H -0.08 0.01 0.21 -0.55 8.28 7.87 1nudA1 THR 595 HA -0.01 0.06 0.36 -0.75 4.39 4.05 1nudA1 THR 595 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 1nudA1 THR 595 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1nudA1 LEU 596 H 0.02 0.23 0.23 -0.55 8.37 8.30 1nudA1 LEU 596 HA 0.09 0.22 0.92 -0.75 4.35 4.83 1nudA1 LEU 596 HB2 0.14 0.04 -0.04 -0.04 1.64 1.74 1nudA1 LEU 596 HB3 0.06 0.15 0.08 -0.04 1.64 1.88 1nudA1 LEU 596 HG 0.03 -0.05 -0.41 -0.04 1.64 1.16 1nudA1 LEU 596 HD13 -0.11 0.07 -0.07 -0.04 0.93 0.78 1nudA1 LEU 596 HD23 0.08 -0.03 -0.38 -0.04 0.89 0.52 1nudA1 THR 597 H -0.01 0.54 0.26 -0.55 8.28 8.53 1nudA1 THR 597 HA -0.00 0.24 1.22 -0.75 4.39 5.10 1nudA1 THR 597 HB -0.02 -0.02 -0.10 -0.04 4.32 4.14 1nudA1 THR 597 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1nudA1 LEU 598 H -0.00 0.22 0.21 -0.55 8.37 8.26 1nudA1 LEU 598 HA 0.02 0.30 0.93 -0.75 4.35 4.84 1nudA1 LEU 598 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 1nudA1 LEU 598 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 1nudA1 LEU 598 HG 0.05 -0.01 -0.36 -0.04 1.64 1.27 1nudA1 LEU 598 HD13 0.05 -0.03 -0.36 -0.04 0.93 0.55 1nudA1 LEU 598 HD23 0.14 0.04 -0.12 -0.04 0.89 0.91 1nudA1 GLU 599 H -0.03 0.36 0.23 -0.55 8.60 8.61 1nudA1 GLU 599 HA -0.03 0.10 0.73 -0.75 4.29 4.33 1nudA1 GLU 599 HB2 -0.04 -0.00 -0.09 -0.04 2.09 1.92 1nudA1 GLU 599 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.92 1nudA1 GLU 599 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 1nudA1 GLU 599 HG3 -0.02 -0.05 -0.77 -0.04 2.34 1.45 1nudA1 VAL 600 H -0.04 0.16 0.17 -0.55 8.24 7.98 1nudA1 VAL 600 HA -0.09 0.25 0.98 -0.75 4.13 4.51 1nudA1 VAL 600 HB -0.05 0.09 0.12 -0.04 2.12 2.24 1nudA1 VAL 600 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 1nudA1 VAL 600 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 1nudA1 LEU 601 H -0.08 0.82 0.24 -0.55 8.37 8.81 1nudA1 LEU 601 HA -0.04 0.18 0.80 -0.75 4.35 4.53 1nudA1 LEU 601 HB2 -0.07 0.01 -0.07 -0.04 1.64 1.46 1nudA1 LEU 601 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.66 1nudA1 LEU 601 HG -0.05 -0.01 -0.08 -0.04 1.64 1.46 1nudA1 LEU 601 HD13 -0.06 0.02 -0.44 -0.04 0.93 0.41 1nudA1 LEU 601 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.49 1nudA1 ASN 602 H -0.04 0.25 -0.16 -0.55 8.53 8.04 1nudA1 ASN 602 HA -0.02 0.05 0.35 -0.75 4.76 4.38 1nudA1 ASN 602 HB2 -0.02 -0.04 0.18 -0.04 2.88 2.96 1nudA1 ASN 602 HB3 -0.03 0.20 -0.05 -0.04 2.79 2.88 1nudA1 ASN 602 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.96 1nudA1 ASN 602 HD22 -0.02 0.32 -0.25 -0.04 7.74 7.74 1nudA1 GLU 603 H -0.02 0.12 0.14 -0.55 8.60 8.29 1nudA1 GLU 603 HA -0.01 0.04 0.57 -0.75 4.29 4.14 1nudA1 GLU 603 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1nudA1 GLU 603 HB3 -0.01 0.01 0.12 -0.04 1.99 2.06 1nudA1 GLU 603 HG2 -0.01 0.06 -0.14 -0.04 2.34 2.22 1nudA1 GLU 603 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 1nudA1 ALA 604 H -0.01 0.13 0.24 -0.55 8.40 8.22 1nudA1 ALA 604 HA -0.01 0.22 0.78 -0.75 4.34 4.58 1nudA1 ALA 604 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1nudA1 ARG 605 H -0.00 0.42 0.20 -0.55 8.46 8.52 1nudA1 ARG 605 HA -0.00 -0.05 0.82 -0.75 4.34 4.36 1nudA1 ARG 605 HB2 -0.00 0.06 -0.03 -0.04 1.90 1.88 1nudA1 ARG 605 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 1nudA1 ARG 605 HG2 -0.00 -0.05 -0.16 -0.04 1.67 1.42 1nudA1 ARG 605 HG3 -0.00 -0.01 -0.67 -0.04 1.67 0.94 1nudA1 ARG 605 HD2 -0.00 0.05 -0.09 -0.04 3.22 3.13 1nudA1 ARG 605 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.07 1nudA1 VAL 606 H 0.00 0.42 0.09 -0.55 8.24 8.20 1nudA1 VAL 606 HA 0.01 0.06 0.24 -0.75 4.13 3.68 1nudA1 VAL 606 HB 0.00 0.16 0.04 -0.04 2.12 2.28 1nudA1 VAL 606 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1nudA1 VAL 606 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.56 1nudA1 ARG 607 H 0.01 1.06 0.29 -0.55 8.46 9.27 1nudA1 ARG 607 HA 0.01 0.02 0.28 -0.75 4.34 3.90 1nudA1 ARG 607 HB2 0.01 0.16 -0.22 -0.04 1.90 1.81 1nudA1 ARG 607 HB3 0.01 -0.07 0.19 -0.04 1.80 1.88 1nudA1 ARG 607 HG2 0.01 -0.00 0.06 -0.04 1.67 1.69 1nudA1 ARG 607 HG3 0.01 -0.00 -0.09 -0.04 1.67 1.55 1nudA1 ARG 607 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1nudA1 ARG 607 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1nudA1 LYS 608 H 0.00 0.42 -0.41 -0.55 8.42 7.88 1nudA1 LYS 608 HA 0.00 0.15 0.94 -0.75 4.32 4.66 1nudA1 LYS 608 HB2 0.00 0.02 -0.15 -0.04 1.87 1.70 1nudA1 LYS 608 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 1nudA1 LYS 608 HG2 -0.00 -0.09 -0.05 -0.04 1.46 1.27 1nudA1 LYS 608 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1nudA1 LYS 608 HD2 0.00 0.07 -0.90 -0.04 1.69 0.82 1nudA1 LYS 608 HD3 0.00 -0.07 -0.14 -0.04 1.68 1.44 1nudA1 LYS 608 HE2 0.00 0.03 0.09 -0.04 2.99 3.08 1nudA1 LYS 608 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1nudA1 PRO 609 HA 0.00 0.23 0.55 -0.51 4.44 4.71 1nudA1 PRO 609 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.23 1nudA1 PRO 609 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1nudA1 PRO 609 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 1nudA1 PRO 609 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 1nudA1 PRO 609 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1nudA1 PRO 609 HD3 0.00 0.22 0.20 -0.04 3.65 4.04 1nudA1 VAL 610 H -0.01 0.44 0.32 -0.55 8.24 8.44 1nudA1 VAL 610 HA -0.03 0.13 0.81 -0.75 4.13 4.29 1nudA1 VAL 610 HB -0.03 -0.08 0.08 -0.04 2.12 2.06 1nudA1 VAL 610 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1nudA1 VAL 610 HG23 -0.01 0.06 -0.12 -0.04 0.95 0.84 1nudA1 ASN 611 H -0.05 0.15 0.05 -0.55 8.53 8.13 1nudA1 ASN 611 HA -0.12 0.14 0.69 -0.75 4.76 4.72 1nudA1 ASN 611 HB2 -0.07 -0.05 0.04 -0.04 2.88 2.76 1nudA1 ASN 611 HB3 -0.08 0.07 0.05 -0.04 2.79 2.78 1nudA1 ASN 611 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.93 1nudA1 ASN 611 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 1nudA1 VAL 612 H -0.34 0.66 0.48 -0.55 8.24 8.49 1nudA1 VAL 612 HA -0.23 0.19 0.97 -0.75 4.13 4.31 1nudA1 VAL 612 HB -1.36 -0.00 -0.10 -0.04 2.12 0.62 1nudA1 VAL 612 HG13 -0.22 0.03 0.00 -0.04 0.97 0.75 1nudA1 VAL 612 HG23 -0.22 0.02 -0.31 -0.04 0.95 0.39 1nudA1 GLN 613 H -0.19 0.39 0.28 -0.55 8.47 8.40 1nudA1 GLN 613 HA -0.07 0.31 0.79 -0.75 4.36 4.63 1nudA1 GLN 613 HB2 -0.02 0.05 -0.15 -0.04 2.15 1.99 1nudA1 GLN 613 HB3 -0.07 -0.00 -0.26 -0.04 2.02 1.65 1nudA1 GLN 613 HG2 -0.07 -0.03 -0.12 -0.04 2.40 2.14 1nudA1 GLN 613 HG3 -0.04 0.01 -0.32 -0.04 2.39 2.00 1nudA1 GLN 613 HE21 -0.03 -0.01 -0.15 -0.04 6.97 6.74 1nudA1 GLN 613 HE22 -0.04 -0.02 -0.21 -0.04 7.69 7.37 1nudA1 MET 614 H 0.12 0.62 0.29 -0.55 8.47 8.95 1nudA1 MET 614 HA 0.07 0.28 0.89 -0.75 4.52 5.01 1nudA1 MET 614 HB2 0.19 -0.02 -0.03 -0.04 2.15 2.24 1nudA1 MET 614 HB3 0.10 -0.09 0.09 -0.04 2.03 2.09 1nudA1 MET 614 HG2 -0.03 0.10 -0.12 -0.04 2.63 2.53 1nudA1 MET 614 HG3 0.02 -0.02 -0.13 -0.04 2.56 2.39 1nudA1 MET 614 HE3 -0.15 -0.04 -0.48 -0.04 2.10 1.38 1nudA1 LEU 615 H -0.01 0.54 0.28 -0.55 8.37 8.64 1nudA1 LEU 615 HA -0.03 0.41 1.02 -0.75 4.35 5.00 1nudA1 LEU 615 HB2 -0.03 -0.09 0.06 -0.04 1.64 1.53 1nudA1 LEU 615 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 1nudA1 LEU 615 HG -0.02 -0.01 -0.53 -0.04 1.64 1.03 1nudA1 LEU 615 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1nudA1 LEU 615 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 1nudA1 PHE 616 H -0.03 0.49 0.28 -0.55 8.34 8.52 1nudA1 PHE 616 HA -0.20 0.22 0.76 -0.75 4.62 4.65 1nudA1 PHE 616 HB2 -0.58 0.03 -0.18 -0.04 3.15 2.38 1nudA1 PHE 616 HB3 -0.50 -0.09 -0.03 -0.04 3.06 2.40 1nudA1 PHE 616 HD2 -0.22 -0.02 -0.15 -0.04 7.28 6.85 1nudA1 PHE 616 HE2 -0.07 0.03 -0.13 -0.04 7.38 7.17 1nudA1 PHE 616 HZ -0.46 -0.06 -0.04 -0.04 7.32 6.73 1nudA1 SER 617 H -0.90 0.34 0.14 -0.55 8.46 7.49 1nudA1 SER 617 HA -0.28 0.30 1.01 -0.75 4.49 4.76 1nudA1 SER 617 HB2 -0.34 -0.03 0.07 -0.04 3.95 3.61 1nudA1 SER 617 HB3 -0.23 0.06 -0.12 -0.04 3.93 3.60 1nudA1 ASN 618 H -0.14 0.62 0.14 -0.55 8.53 8.61 1nudA1 ASN 618 HA -0.09 0.17 0.80 -0.75 4.76 4.88 1nudA1 ASN 618 HB2 0.38 -0.04 0.00 -0.04 2.88 3.19 1nudA1 ASN 618 HB3 0.11 0.12 0.17 -0.04 2.79 3.14 1nudA1 ASN 618 HD21 0.12 0.51 -0.01 -0.04 7.03 7.61 1nudA1 ASN 618 HD22 0.12 0.20 -0.30 -0.04 7.74 7.73 1nudA1 PRO 619 HA -0.05 0.08 0.47 -0.51 4.44 4.43 1nudA1 PRO 619 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 1nudA1 PRO 619 HB3 -0.09 0.00 0.06 -0.04 2.02 1.96 1nudA1 PRO 619 HG2 0.16 0.01 0.04 -0.04 2.03 2.19 1nudA1 PRO 619 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 1nudA1 PRO 619 HD2 0.04 0.04 0.30 -0.04 3.68 4.02 1nudA1 PRO 619 HD3 -0.29 0.40 0.28 -0.04 3.65 4.00 1nudA1 LEU 620 H 0.13 0.06 -0.22 -0.55 8.37 7.79 1nudA1 LEU 620 HA -0.08 0.11 0.54 -0.75 4.35 4.16 1nudA1 LEU 620 HB2 0.08 0.23 0.05 -0.04 1.64 1.96 1nudA1 LEU 620 HB3 -0.03 -0.14 0.15 -0.04 1.64 1.57 1nudA1 LEU 620 HG 0.31 -0.00 0.03 -0.04 1.64 1.94 1nudA1 LEU 620 HD13 -0.11 0.02 -0.04 -0.04 0.93 0.77 1nudA1 LEU 620 HD23 -0.36 0.01 -0.01 -0.04 0.89 0.50 1nudA1 ASP 621 H -0.04 0.11 0.18 -0.55 8.40 8.10 1nudA1 ASP 621 HA -0.00 0.17 0.61 -0.75 4.63 4.66 1nudA1 ASP 621 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 1nudA1 ASP 621 HB3 0.00 0.00 0.17 -0.04 2.70 2.83 1nudA1 GLU 622 H 0.02 0.02 -0.30 -0.55 8.60 7.79 1nudA1 GLU 622 HA 0.02 0.19 0.83 -0.75 4.29 4.57 1nudA1 GLU 622 HB2 0.03 0.10 0.05 -0.04 2.09 2.23 1nudA1 GLU 622 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.95 1nudA1 GLU 622 HG2 0.04 -0.16 0.02 -0.04 2.34 2.20 1nudA1 GLU 622 HG3 0.04 0.05 -0.07 -0.04 2.34 2.32 1nudA1 PRO 623 HA 0.08 0.24 0.45 -0.51 4.44 4.70 1nudA1 PRO 623 HB2 0.05 -0.00 -0.19 -0.04 2.28 2.10 1nudA1 PRO 623 HB3 0.04 -0.05 -0.01 -0.04 2.02 1.97 1nudA1 PRO 623 HG2 0.03 -0.03 -0.07 -0.04 2.03 1.92 1nudA1 PRO 623 HG3 0.03 0.02 -0.01 -0.04 2.03 2.03 1nudA1 PRO 623 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1nudA1 PRO 623 HD3 0.03 0.16 0.13 -0.04 3.65 3.92 1nudA1 VAL 624 H 0.13 0.69 0.24 -0.55 8.24 8.75 1nudA1 VAL 624 HA 0.08 0.08 0.88 -0.75 4.13 4.41 1nudA1 VAL 624 HB 0.20 -0.06 -0.01 -0.04 2.12 2.22 1nudA1 VAL 624 HG13 0.35 0.02 -0.14 -0.04 0.97 1.16 1nudA1 VAL 624 HG23 0.31 0.03 0.09 -0.04 0.95 1.35 1nudA1 ARG 625 H 0.02 0.12 0.11 -0.55 8.46 8.16 1nudA1 ARG 625 HA 0.03 0.18 0.96 -0.75 4.34 4.75 1nudA1 ARG 625 HB2 -0.00 -0.04 0.14 -0.04 1.90 1.96 1nudA1 ARG 625 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 1nudA1 ARG 625 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1nudA1 ARG 625 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 1nudA1 ARG 625 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 1nudA1 ARG 625 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1nudA1 ASP 626 H -0.01 0.13 0.17 -0.55 8.40 8.15 1nudA1 ASP 626 HA -0.04 0.05 0.35 -0.75 4.63 4.24 1nudA1 ASP 626 HB2 -0.05 0.04 -0.07 -0.04 2.71 2.59 1nudA1 ASP 626 HB3 -0.06 0.05 0.16 -0.04 2.70 2.80 1nudA1 CYS 627 H -0.03 0.09 -0.07 -0.55 8.50 7.94 1nudA1 CYS 627 HA -0.31 0.45 0.83 -0.75 4.58 4.80 1nudA1 CYS 627 HB2 0.06 0.19 -0.03 -0.04 2.97 3.14 1nudA1 CYS 627 HB3 0.07 -0.01 -0.09 -0.04 2.97 2.90 1nudA1 VAL 628 H -0.37 0.60 0.41 -0.55 8.24 8.33 1nudA1 VAL 628 HA -0.07 0.19 0.96 -0.75 4.13 4.46 1nudA1 VAL 628 HB -0.16 -0.01 0.08 -0.04 2.12 1.99 1nudA1 VAL 628 HG13 -0.09 -0.02 -0.20 -0.04 0.97 0.62 1nudA1 VAL 628 HG23 -0.09 -0.00 -0.26 -0.04 0.95 0.56 1nudA1 LEU 629 H -0.03 0.59 0.34 -0.55 8.37 8.72 1nudA1 LEU 629 HA 0.04 0.35 1.12 -0.75 4.35 5.10 1nudA1 LEU 629 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.65 1nudA1 LEU 629 HB3 -0.05 -0.05 0.05 -0.04 1.64 1.54 1nudA1 LEU 629 HG 0.11 0.01 -0.08 -0.04 1.64 1.65 1nudA1 LEU 629 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1nudA1 LEU 629 HD23 -0.09 -0.05 -0.21 -0.04 0.89 0.50 1nudA1 MET 630 H -0.04 0.48 0.37 -0.55 8.47 8.73 1nudA1 MET 630 HA -0.11 0.40 1.12 -0.75 4.52 5.18 1nudA1 MET 630 HB2 -0.08 -0.03 0.14 -0.04 2.15 2.15 1nudA1 MET 630 HB3 -0.09 -0.04 -0.03 -0.04 2.03 1.83 1nudA1 MET 630 HG2 -0.10 -0.02 -0.57 -0.04 2.63 1.90 1nudA1 MET 630 HG3 -0.11 0.05 -0.11 -0.04 2.56 2.34 1nudA1 MET 630 HE3 -0.09 0.02 -0.09 -0.04 2.10 1.90 1nudA1 VAL 631 H -0.14 0.60 0.31 -0.55 8.24 8.45 1nudA1 VAL 631 HA -0.07 0.43 1.20 -0.75 4.13 4.94 1nudA1 VAL 631 HB -0.34 -0.05 0.03 -0.04 2.12 1.73 1nudA1 VAL 631 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 1nudA1 VAL 631 HG23 -0.31 -0.01 -0.28 -0.04 0.95 0.31 1nudA1 GLU 632 H -0.04 0.67 0.40 -0.55 8.60 9.09 1nudA1 GLU 632 HA -0.02 0.16 0.50 -0.75 4.29 4.17 1nudA1 GLU 632 HB2 -0.05 -0.07 0.02 -0.04 2.09 1.95 1nudA1 GLU 632 HB3 -0.06 0.07 -0.15 -0.04 1.99 1.81 1nudA1 GLU 632 HG2 -0.10 0.09 -0.20 -0.04 2.34 2.09 1nudA1 GLU 632 HG3 -0.11 -0.01 -0.31 -0.04 2.34 1.86 1nudA1 GLY 633 H -0.01 0.19 0.05 -0.55 8.43 8.11 1nudA1 GLY 633 HA2 -0.03 0.02 0.52 -0.51 4.01 4.00 1nudA1 GLY 633 HA3 0.00 0.24 0.60 -0.51 4.01 4.34 1nudA1 SER 634 H 0.00 0.13 0.22 -0.55 8.46 8.26 1nudA1 SER 634 HA 0.05 0.04 0.56 -0.75 4.49 4.38 1nudA1 SER 634 HB2 0.08 0.04 0.21 -0.04 3.95 4.23 1nudA1 SER 634 HB3 0.11 0.09 0.05 -0.04 3.93 4.14 1nudA1 GLY 635 H 0.05 0.18 0.25 -0.55 8.43 8.36 1nudA1 GLY 635 HA2 0.03 0.01 0.36 -0.51 4.01 3.91 1nudA1 GLY 635 HA3 0.03 0.22 0.63 -0.51 4.01 4.38 1nudA1 LEU 636 H 0.03 0.46 -0.24 -0.55 8.37 8.08 1nudA1 LEU 636 HA 0.03 0.14 0.83 -0.75 4.35 4.59 1nudA1 LEU 636 HB2 0.03 0.04 -0.06 -0.04 1.64 1.61 1nudA1 LEU 636 HB3 0.04 -0.03 -0.16 -0.04 1.64 1.45 1nudA1 LEU 636 HG 0.02 0.02 -0.40 -0.04 1.64 1.24 1nudA1 LEU 636 HD13 0.02 0.01 -0.35 -0.04 0.93 0.58 1nudA1 LEU 636 HD23 0.02 0.03 -0.13 -0.04 0.89 0.76 1nudA1 LEU 637 H 0.03 0.46 0.26 -0.55 8.37 8.58 1nudA1 LEU 637 HA 0.04 0.18 0.81 -0.75 4.35 4.62 1nudA1 LEU 637 HB2 0.02 -0.09 -0.04 -0.04 1.64 1.49 1nudA1 LEU 637 HB3 0.02 0.08 -0.11 -0.04 1.64 1.59 1nudA1 LEU 637 HG 0.08 -0.04 -0.37 -0.04 1.64 1.26 1nudA1 LEU 637 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 1nudA1 LEU 637 HD23 0.08 0.03 0.01 -0.04 0.89 0.97 1nudA1 LEU 638 H 0.02 0.24 0.05 -0.55 8.37 8.15 1nudA1 LEU 638 HA 0.03 0.06 0.84 -0.75 4.35 4.52 1nudA1 LEU 638 HB2 0.02 0.03 0.20 -0.04 1.64 1.85 1nudA1 LEU 638 HB3 0.03 0.00 0.07 -0.04 1.64 1.70 1nudA1 LEU 638 HG 0.03 -0.00 -0.11 -0.04 1.64 1.52 1nudA1 LEU 638 HD13 0.03 0.02 0.00 -0.04 0.93 0.93 1nudA1 LEU 638 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 1nudA1 GLY 639 H 0.02 0.09 0.05 -0.55 8.43 8.04 1nudA1 GLY 639 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 1nudA1 GLY 639 HA3 0.01 0.18 0.52 -0.51 4.01 4.21 1nudA1 ASN 640 H -0.01 0.16 0.13 -0.55 8.53 8.27 1nudA1 ASN 640 HA -0.04 0.35 1.07 -0.75 4.76 5.38 1nudA1 ASN 640 HB2 -0.02 -0.14 -0.07 -0.04 2.88 2.61 1nudA1 ASN 640 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.81 1nudA1 ASN 640 HD21 -0.08 0.03 -0.29 -0.04 7.03 6.66 1nudA1 ASN 640 HD22 -0.05 -0.07 -0.69 -0.04 7.74 6.89 1nudA1 LEU 641 H -0.08 0.72 0.32 -0.55 8.37 8.79 1nudA1 LEU 641 HA -0.07 0.07 0.62 -0.75 4.35 4.22 1nudA1 LEU 641 HB2 -0.09 0.00 0.03 -0.04 1.64 1.55 1nudA1 LEU 641 HB3 -0.22 -0.07 0.16 -0.04 1.64 1.46 1nudA1 LEU 641 HG -0.25 0.01 -0.32 -0.04 1.64 1.05 1nudA1 LEU 641 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 1nudA1 LEU 641 HD23 -0.36 -0.00 -0.08 -0.04 0.89 0.40 1nudA1 LYS 642 H -0.06 0.17 0.25 -0.55 8.42 8.23 1nudA1 LYS 642 HA -0.09 0.36 1.11 -0.75 4.32 4.94 1nudA1 LYS 642 HB2 -0.06 0.00 0.01 -0.04 1.87 1.78 1nudA1 LYS 642 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.81 1nudA1 LYS 642 HG2 -0.06 -0.02 -0.33 -0.04 1.46 1.01 1nudA1 LYS 642 HG3 -0.07 0.03 -0.03 -0.04 1.46 1.35 1nudA1 LYS 642 HD2 -0.05 0.00 -0.05 -0.04 1.69 1.55 1nudA1 LYS 642 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1nudA1 LYS 642 HE2 -0.05 -0.04 -0.12 -0.04 2.99 2.73 1nudA1 LYS 642 HE3 -0.07 0.02 -0.09 -0.04 2.99 2.81 1nudA1 ILE 643 H -0.08 0.52 0.27 -0.55 8.25 8.42 1nudA1 ILE 643 HA -0.04 0.15 0.96 -0.75 4.18 4.49 1nudA1 ILE 643 HB -0.06 -0.08 0.04 -0.04 1.89 1.76 1nudA1 ILE 643 HG12 -0.08 0.11 -0.23 -0.04 1.49 1.25 1nudA1 ILE 643 HG13 -0.16 -0.07 -0.73 -0.04 1.21 0.21 1nudA1 ILE 643 HG23 0.00 0.04 -0.16 -0.04 0.93 0.77 1nudA1 ILE 643 HD13 -0.21 -0.00 -0.18 -0.04 0.88 0.45 1nudA1 ASP 644 H -0.02 0.14 0.12 -0.55 8.40 8.09 1nudA1 ASP 644 HA -0.03 0.13 0.66 -0.75 4.63 4.64 1nudA1 ASP 644 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 1nudA1 ASP 644 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1nudA1 VAL 645 H 0.01 0.92 0.29 -0.55 8.24 8.91 1nudA1 VAL 645 HA 0.05 0.19 0.84 -0.75 4.13 4.46 1nudA1 VAL 645 HB 0.15 -0.13 -0.14 -0.04 2.12 1.96 1nudA1 VAL 645 HG13 0.15 0.04 -0.17 -0.04 0.97 0.95 1nudA1 VAL 645 HG23 0.16 0.02 -0.24 -0.04 0.95 0.85 1nudA1 PRO 646 HA 0.03 -0.05 0.50 -0.51 4.44 4.42 1nudA1 PRO 646 HB2 0.03 0.09 0.03 -0.04 2.28 2.39 1nudA1 PRO 646 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 1nudA1 PRO 646 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1nudA1 PRO 646 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1nudA1 PRO 646 HD2 0.06 0.05 0.18 -0.04 3.68 3.93 1nudA1 PRO 646 HD3 0.04 0.18 0.18 -0.04 3.65 4.01 1nudA1 THR 647 H 0.03 0.01 0.21 -0.55 8.28 7.98 1nudA1 THR 647 HA 0.06 0.10 0.48 -0.75 4.39 4.28 1nudA1 THR 647 HB 0.03 -0.02 0.10 -0.04 4.32 4.38 1nudA1 THR 647 HG23 0.04 0.02 -0.33 -0.04 1.22 0.91 1nudA1 LEU 648 H 0.11 0.51 0.30 -0.55 8.37 8.75 1nudA1 LEU 648 HA 0.08 0.15 0.96 -0.75 4.35 4.78 1nudA1 LEU 648 HB2 0.17 0.07 -0.06 -0.04 1.64 1.77 1nudA1 LEU 648 HB3 0.21 -0.08 0.13 -0.04 1.64 1.87 1nudA1 LEU 648 HG 0.11 0.16 -0.26 -0.04 1.64 1.61 1nudA1 LEU 648 HD13 0.06 -0.05 -0.30 -0.04 0.93 0.60 1nudA1 LEU 648 HD23 0.24 0.01 -0.21 -0.04 0.89 0.89 1nudA1 GLY 649 H 0.05 0.13 0.10 -0.55 8.43 8.17 1nudA1 GLY 649 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 1nudA1 GLY 649 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 1nudA1 PRO 650 HA 0.05 0.18 0.39 -0.51 4.44 4.55 1nudA1 PRO 650 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 1nudA1 PRO 650 HB3 0.03 -0.08 -0.64 -0.04 2.02 1.29 1nudA1 PRO 650 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1nudA1 PRO 650 HG3 0.02 0.09 -0.03 -0.04 2.03 2.07 1nudA1 PRO 650 HD2 0.03 0.02 0.15 -0.04 3.68 3.83 1nudA1 PRO 650 HD3 0.03 0.08 -0.06 -0.04 3.65 3.66 1nudA1 LYS 651 H 0.01 0.55 0.29 -0.55 8.42 8.72 1nudA1 LYS 651 HA -0.03 0.07 0.35 -0.75 4.32 3.96 1nudA1 LYS 651 HB2 -0.01 0.18 0.09 -0.04 1.87 2.10 1nudA1 LYS 651 HB3 -0.02 -0.10 0.14 -0.04 1.79 1.77 1nudA1 LYS 651 HG2 -0.01 -0.03 -0.43 -0.04 1.46 0.96 1nudA1 LYS 651 HG3 -0.01 -0.08 -0.11 -0.04 1.46 1.22 1nudA1 LYS 651 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 1nudA1 LYS 651 HD3 -0.02 0.13 -0.01 -0.04 1.68 1.74 1nudA1 LYS 651 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1nudA1 LYS 651 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 1nudA1 GLU 652 H 0.01 0.38 -0.55 -0.55 8.60 7.89 1nudA1 GLU 652 HA -0.01 0.10 0.58 -0.75 4.29 4.20 1nudA1 GLU 652 HB2 0.04 0.06 -0.07 -0.04 2.09 2.08 1nudA1 GLU 652 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1nudA1 GLU 652 HG2 0.02 0.21 -0.54 -0.04 2.34 1.99 1nudA1 GLU 652 HG3 0.03 -0.24 -0.01 -0.04 2.34 2.08 1nudA1 ARG 653 H -0.01 0.16 0.18 -0.55 8.46 8.23 1nudA1 ARG 653 HA -0.06 0.31 1.10 -0.75 4.34 4.94 1nudA1 ARG 653 HB2 -0.06 0.02 -0.08 -0.04 1.90 1.73 1nudA1 ARG 653 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 1nudA1 ARG 653 HG2 -0.03 -0.05 -0.31 -0.04 1.67 1.25 1nudA1 ARG 653 HG3 -0.06 0.06 -0.06 -0.04 1.67 1.57 1nudA1 ARG 653 HD2 -0.08 -0.01 -0.13 -0.04 3.22 2.96 1nudA1 ARG 653 HD3 -0.05 -0.02 -0.09 -0.04 3.22 3.02 1nudA1 SER 654 H -0.00 0.80 0.38 -0.55 8.46 9.09 1nudA1 SER 654 HA 0.03 0.15 0.91 -0.75 4.49 4.82 1nudA1 SER 654 HB2 0.09 0.03 -0.06 -0.04 3.95 3.97 1nudA1 SER 654 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1nudA1 ARG 655 H 0.02 0.20 0.04 -0.55 8.46 8.16 1nudA1 ARG 655 HA 0.00 0.45 0.98 -0.75 4.34 5.02 1nudA1 ARG 655 HB2 -0.00 -0.03 -0.18 -0.04 1.90 1.65 1nudA1 ARG 655 HB3 0.00 -0.04 0.17 -0.04 1.80 1.90 1nudA1 ARG 655 HG2 -0.01 0.14 -0.04 -0.04 1.67 1.72 1nudA1 ARG 655 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.50 1nudA1 ARG 655 HD2 -0.00 -0.02 -0.23 -0.04 3.22 2.93 1nudA1 ARG 655 HD3 -0.02 -0.01 -0.13 -0.04 3.22 3.02 1nudA1 VAL 656 H 0.04 0.36 0.09 -0.55 8.24 8.19 1nudA1 VAL 656 HA 0.07 0.14 0.84 -0.75 4.13 4.42 1nudA1 VAL 656 HB 0.12 -0.08 0.08 -0.04 2.12 2.20 1nudA1 VAL 656 HG13 0.11 0.03 -0.16 -0.04 0.97 0.91 1nudA1 VAL 656 HG23 0.06 0.01 -0.12 -0.04 0.95 0.85 1nudA1 ARG 657 H 0.07 0.16 0.23 -0.55 8.46 8.36 1nudA1 ARG 657 HA 0.00 0.27 1.01 -0.75 4.34 4.87 1nudA1 ARG 657 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 1nudA1 ARG 657 HB3 -0.01 0.00 0.07 -0.04 1.80 1.82 1nudA1 ARG 657 HG2 -0.02 0.03 -0.08 -0.04 1.67 1.55 1nudA1 ARG 657 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 1nudA1 ARG 657 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1nudA1 ARG 657 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1nudA1 PHE 658 H -0.22 0.66 0.35 -0.55 8.34 8.58 1nudA1 PHE 658 HA 0.00 0.04 0.40 -0.75 4.62 4.31 1nudA1 PHE 658 HB2 0.00 -0.01 0.10 -0.04 3.15 3.19 1nudA1 PHE 658 HB3 0.00 0.16 -0.16 -0.04 3.06 3.03 1nudA1 PHE 658 HD2 -0.00 0.13 -0.42 -0.04 7.28 6.94 1nudA1 PHE 658 HE2 -0.00 -0.02 -0.28 -0.04 7.38 7.04 1nudA1 PHE 658 HZ -0.01 -0.02 -0.23 -0.04 7.32 7.03 1nudA1 ASP 659 H 0.19 0.17 0.17 -0.55 8.40 8.38 1nudA1 ASP 659 HA -0.08 0.31 1.11 -0.75 4.63 5.21 1nudA1 ASP 659 HB2 0.05 -0.02 0.02 -0.04 2.71 2.71 1nudA1 ASP 659 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 1nudA1 ILE 660 H 0.01 0.45 0.34 -0.55 8.25 8.50 1nudA1 ILE 660 HA 0.09 0.11 0.68 -0.75 4.18 4.30 1nudA1 ILE 660 HB 0.07 0.11 -0.08 -0.04 1.89 1.94 1nudA1 ILE 660 HG12 -0.01 0.15 0.02 -0.04 1.49 1.61 1nudA1 ILE 660 HG13 0.02 0.03 -0.28 -0.04 1.21 0.94 1nudA1 ILE 660 HG23 0.21 -0.02 -0.36 -0.04 0.93 0.72 1nudA1 ILE 660 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 1nudA1 LEU 661 H 0.04 0.36 0.09 -0.55 8.37 8.31 1nudA1 LEU 661 HA 0.02 0.26 0.82 -0.75 4.35 4.69 1nudA1 LEU 661 HB2 0.02 -0.06 -0.25 -0.04 1.64 1.31 1nudA1 LEU 661 HB3 0.02 -0.05 0.07 -0.04 1.64 1.65 1nudA1 LEU 661 HG 0.01 0.05 -0.31 -0.04 1.64 1.35 1nudA1 LEU 661 HD13 0.01 0.06 -0.48 -0.04 0.93 0.48 1nudA1 LEU 661 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1nudA1 PRO 662 HA 0.02 0.19 0.58 -0.51 4.44 4.72 1nudA1 PRO 662 HB2 0.01 0.03 -0.09 -0.04 2.28 2.18 1nudA1 PRO 662 HB3 0.01 0.06 -0.06 -0.04 2.02 1.99 1nudA1 PRO 662 HG2 0.00 -0.03 -0.05 -0.04 2.03 1.92 1nudA1 PRO 662 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.96 1nudA1 PRO 662 HD2 0.01 0.48 0.15 -0.04 3.68 4.28 1nudA1 PRO 662 HD3 0.01 0.03 -0.23 -0.04 3.65 3.42 1nudA1 SER 663 H 0.02 0.46 0.25 -0.55 8.46 8.64 1nudA1 SER 663 HA 0.01 0.13 0.95 -0.75 4.49 4.83 1nudA1 SER 663 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 1nudA1 SER 663 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1nudA1 ARG 664 H 0.01 0.31 0.20 -0.55 8.46 8.43 1nudA1 ARG 664 HA -0.00 0.15 0.72 -0.75 4.34 4.45 1nudA1 ARG 664 HB2 -0.01 0.00 -0.08 -0.04 1.90 1.78 1nudA1 ARG 664 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 1nudA1 ARG 664 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 1nudA1 ARG 664 HG3 -0.04 0.01 0.08 -0.04 1.67 1.68 1nudA1 ARG 664 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.09 1nudA1 ARG 664 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 1nudA1 SER 665 H -0.00 0.11 0.07 -0.55 8.46 8.09 1nudA1 SER 665 HA 0.00 0.10 0.47 -0.75 4.49 4.30 1nudA1 SER 665 HB2 0.00 0.02 0.00 -0.04 3.95 3.94 1nudA1 SER 665 HB3 0.00 0.13 -0.17 -0.04 3.93 3.85 1nudA1 GLY 666 H 0.00 0.69 0.34 -0.55 8.43 8.92 1nudA1 GLY 666 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 1nudA1 GLY 666 HA3 0.01 0.22 0.87 -0.51 4.01 4.60 1nudA1 THR 667 H 0.01 0.12 0.14 -0.55 8.28 8.00 1nudA1 THR 667 HA 0.01 0.17 0.66 -0.75 4.39 4.47 1nudA1 THR 667 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 1nudA1 THR 667 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1nudA1 LYS 668 H 0.01 0.95 0.47 -0.55 8.42 9.30 1nudA1 LYS 668 HA 0.02 0.14 0.89 -0.75 4.32 4.61 1nudA1 LYS 668 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 1nudA1 LYS 668 HB3 0.02 -0.00 -0.06 -0.04 1.79 1.71 1nudA1 LYS 668 HG2 0.01 0.21 -0.19 -0.04 1.46 1.45 1nudA1 LYS 668 HG3 0.02 0.04 -0.14 -0.04 1.46 1.33 1nudA1 LYS 668 HD2 0.02 0.04 -0.54 -0.04 1.69 1.17 1nudA1 LYS 668 HD3 0.02 0.11 -0.48 -0.04 1.68 1.28 1nudA1 LYS 668 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1nudA1 LYS 668 HE3 0.04 0.14 0.07 -0.04 2.99 3.20 1nudA1 GLN 669 H 0.01 0.17 0.14 -0.55 8.47 8.25 1nudA1 GLN 669 HA -0.00 0.22 1.07 -0.75 4.36 4.89 1nudA1 GLN 669 HB2 -0.00 0.03 -0.06 -0.04 2.15 2.07 1nudA1 GLN 669 HB3 -0.01 -0.08 0.16 -0.04 2.02 2.05 1nudA1 GLN 669 HG2 -0.03 -0.01 -0.38 -0.04 2.40 1.93 1nudA1 GLN 669 HG3 -0.02 0.03 -0.13 -0.04 2.39 2.23 1nudA1 GLN 669 HE21 -0.04 0.16 -0.00 -0.04 6.97 7.05 1nudA1 GLN 669 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.51 1nudA1 LEU 670 H 0.00 0.77 0.35 -0.55 8.37 8.95 1nudA1 LEU 670 HA 0.01 0.18 0.95 -0.75 4.35 4.74 1nudA1 LEU 670 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.57 1nudA1 LEU 670 HB3 0.02 0.00 0.18 -0.04 1.64 1.81 1nudA1 LEU 670 HG 0.08 0.03 -0.33 -0.04 1.64 1.38 1nudA1 LEU 670 HD13 0.10 0.02 -0.10 -0.04 0.93 0.92 1nudA1 LEU 670 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.77 1nudA1 LEU 671 H -0.02 0.63 0.41 -0.55 8.37 8.85 1nudA1 LEU 671 HA -0.01 0.26 1.18 -0.75 4.35 5.02 1nudA1 LEU 671 HB2 -0.08 -0.07 0.08 -0.04 1.64 1.53 1nudA1 LEU 671 HB3 -0.06 0.11 0.07 -0.04 1.64 1.72 1nudA1 LEU 671 HG -0.06 -0.07 -0.30 -0.04 1.64 1.17 1nudA1 LEU 671 HD13 -0.15 -0.01 -0.25 -0.04 0.93 0.49 1nudA1 LEU 671 HD23 -0.04 0.02 0.04 -0.04 0.89 0.87 1nudA1 ALA 672 H -0.00 0.61 0.42 -0.55 8.40 8.89 1nudA1 ALA 672 HA -0.03 0.45 1.14 -0.75 4.34 5.14 1nudA1 ALA 672 HB3 0.03 -0.04 -0.10 -0.04 1.41 1.26 1nudA1 ASP 673 H -0.02 0.39 0.38 -0.55 8.40 8.61 1nudA1 ASP 673 HA 0.02 0.35 1.05 -0.75 4.63 5.29 1nudA1 ASP 673 HB2 -0.03 0.09 -0.04 -0.04 2.71 2.69 1nudA1 ASP 673 HB3 -0.06 -0.14 0.17 -0.04 2.70 2.62 1nudA1 PHE 674 H 0.09 0.78 0.28 -0.55 8.34 8.94 1nudA1 PHE 674 HA -0.11 0.28 1.20 -0.75 4.62 5.23 1nudA1 PHE 674 HB2 -0.12 -0.04 -0.09 -0.04 3.15 2.86 1nudA1 PHE 674 HB3 -0.19 0.01 0.09 -0.04 3.06 2.93 1nudA1 PHE 674 HD2 -0.45 0.01 -0.14 -0.04 7.28 6.66 1nudA1 PHE 674 HE2 -0.58 -0.03 -0.20 -0.04 7.38 6.53 1nudA1 PHE 674 HZ -0.18 -0.01 -0.18 -0.04 7.32 6.90 1nudA1 SER 675 H -0.60 0.55 0.35 -0.55 8.46 8.21 1nudA1 SER 675 HA -0.30 0.36 1.13 -0.75 4.49 4.92 1nudA1 SER 675 HB2 -0.23 0.04 0.14 -0.04 3.95 3.86 1nudA1 SER 675 HB3 -0.17 0.05 0.09 -0.04 3.93 3.86 1nudA1 CYS 676 H -0.18 0.55 0.19 -0.55 8.50 8.50 1nudA1 CYS 676 HA -0.20 0.44 0.52 -0.75 4.58 4.59 1nudA1 CYS 676 HB2 -0.03 -0.06 -0.01 -0.04 2.97 2.83 1nudA1 CYS 676 HB3 -0.31 0.04 -0.23 -0.04 2.97 2.42 1nudA1 ASN 677 H -0.04 0.42 0.17 -0.55 8.53 8.54 1nudA1 ASN 677 HA -0.05 0.11 0.39 -0.75 4.76 4.46 1nudA1 ASN 677 HB2 -0.04 0.05 0.05 -0.04 2.88 2.90 1nudA1 ASN 677 HB3 -0.03 0.00 0.05 -0.04 2.79 2.77 1nudA1 ASN 677 HD21 -0.01 0.09 -0.03 -0.04 7.03 7.04 1nudA1 ASN 677 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.63 1nudA1 LYS 678 H -0.04 0.02 -0.13 -0.55 8.42 7.72 1nudA1 LYS 678 HA -0.16 0.25 0.78 -0.75 4.32 4.44 1nudA1 LYS 678 HB2 -0.32 -0.00 -0.03 -0.04 1.87 1.47 1nudA1 LYS 678 HB3 -0.35 0.02 0.10 -0.04 1.79 1.52 1nudA1 LYS 678 HG2 -0.03 -0.13 0.01 -0.04 1.46 1.27 1nudA1 LYS 678 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.40 1nudA1 LYS 678 HD2 -0.08 0.11 -0.32 -0.04 1.69 1.35 1nudA1 LYS 678 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.48 1nudA1 LYS 678 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.89 1nudA1 LYS 678 HE3 -0.08 0.06 0.01 -0.04 2.99 2.94 1nudA1 PHE 679 H 0.02 0.09 -0.53 -0.55 8.34 7.37 1nudA1 PHE 679 HA 0.08 0.26 0.71 -0.75 4.62 4.91 1nudA1 PHE 679 HB2 0.02 -0.14 0.01 -0.04 3.15 3.00 1nudA1 PHE 679 HB3 0.08 0.08 -0.01 -0.04 3.06 3.17 1nudA1 PHE 679 HD2 0.18 -0.04 -0.04 -0.04 7.28 7.33 1nudA1 PHE 679 HE2 0.18 -0.04 -0.01 -0.04 7.38 7.47 1nudA1 PHE 679 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.34 1nudA1 PRO 680 HA -0.01 0.02 0.77 -0.51 4.44 4.70 1nudA1 PRO 680 HB2 0.05 -0.07 0.02 -0.04 2.28 2.25 1nudA1 PRO 680 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 1nudA1 PRO 680 HG2 0.11 0.01 0.08 -0.04 2.03 2.20 1nudA1 PRO 680 HG3 0.09 -0.01 0.03 -0.04 2.03 2.10 1nudA1 PRO 680 HD2 0.12 0.15 0.02 -0.04 3.68 3.93 1nudA1 PRO 680 HD3 0.03 0.18 -0.12 -0.04 3.65 3.71 1nudA1 ALA 681 H -0.04 0.03 0.15 -0.55 8.40 8.00 1nudA1 ALA 681 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1nudA1 ALA 681 HB3 0.04 0.04 -0.21 -0.04 1.41 1.24 1nudA1 ILE 682 H 0.03 0.73 0.22 -0.55 8.25 8.68 1nudA1 ILE 682 HA 0.07 0.09 0.73 -0.75 4.18 4.32 1nudA1 ILE 682 HB 0.14 -0.07 0.17 -0.04 1.89 2.09 1nudA1 ILE 682 HG12 0.10 -0.01 -0.04 -0.04 1.49 1.49 1nudA1 ILE 682 HG13 0.11 0.07 -0.14 -0.04 1.21 1.20 1nudA1 ILE 682 HG23 0.10 0.03 -0.04 -0.04 0.93 0.97 1nudA1 ILE 682 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1nudA1 LYS 683 H 0.04 0.12 0.23 -0.55 8.42 8.26 1nudA1 LYS 683 HA 0.03 0.32 1.15 -0.75 4.32 5.07 1nudA1 LYS 683 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 1nudA1 LYS 683 HB3 0.01 0.00 0.20 -0.04 1.79 1.96 1nudA1 LYS 683 HG2 0.01 0.01 0.06 -0.04 1.46 1.49 1nudA1 LYS 683 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1nudA1 LYS 683 HD2 0.03 -0.08 -0.88 -0.04 1.69 0.72 1nudA1 LYS 683 HD3 0.05 0.15 -0.10 -0.04 1.68 1.74 1nudA1 LYS 683 HE2 0.08 -0.05 -0.00 -0.04 2.99 2.97 1nudA1 LYS 683 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1nudA1 ALA 684 H 0.01 0.46 0.36 -0.55 8.40 8.68 1nudA1 ALA 684 HA 0.01 0.12 0.71 -0.75 4.34 4.42 1nudA1 ALA 684 HB3 0.03 -0.00 -0.15 -0.04 1.41 1.24 1nudA1 MET 685 H -0.00 0.28 0.24 -0.55 8.47 8.44 1nudA1 MET 685 HA -0.00 0.33 0.99 -0.75 4.52 5.08 1nudA1 MET 685 HB2 -0.02 0.02 0.02 -0.04 2.15 2.12 1nudA1 MET 685 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 1nudA1 MET 685 HG2 -0.02 -0.03 -0.28 -0.04 2.63 2.26 1nudA1 MET 685 HG3 -0.02 0.01 -0.10 -0.04 2.56 2.40 1nudA1 MET 685 HE3 -0.04 0.00 -0.08 -0.04 2.10 1.94 1nudA1 LEU 686 H 0.00 0.67 0.31 -0.55 8.37 8.81 1nudA1 LEU 686 HA -0.01 0.13 0.85 -0.75 4.35 4.56 1nudA1 LEU 686 HB2 0.00 0.04 -0.17 -0.04 1.64 1.47 1nudA1 LEU 686 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1nudA1 LEU 686 HG -0.01 0.01 -0.38 -0.04 1.64 1.21 1nudA1 LEU 686 HD13 -0.01 0.01 0.07 -0.04 0.93 0.95 1nudA1 LEU 686 HD23 -0.01 0.00 -0.34 -0.04 0.89 0.50 1nudA1 SER 687 H -0.01 0.18 0.13 -0.55 8.46 8.21 1nudA1 SER 687 HA -0.00 0.20 0.84 -0.75 4.49 4.78 1nudA1 SER 687 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 1nudA1 SER 687 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.02 1nudA1 ILE 688 H 0.00 0.78 0.38 -0.55 8.25 8.86 1nudA1 ILE 688 HA -0.00 0.14 0.93 -0.75 4.18 4.49 1nudA1 ILE 688 HB 0.00 -0.01 -0.01 -0.04 1.89 1.83 1nudA1 ILE 688 HG12 -0.01 0.01 -0.21 -0.04 1.49 1.24 1nudA1 ILE 688 HG13 0.00 0.05 -0.28 -0.04 1.21 0.94 1nudA1 ILE 688 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 1nudA1 ILE 688 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.68 1nudA1 ASP 689 H -0.00 0.18 0.16 -0.55 8.40 8.19 1nudA1 ASP 689 HA 0.00 0.15 0.72 -0.75 4.63 4.75 1nudA1 ASP 689 HB2 -0.00 -0.02 0.21 -0.04 2.71 2.85 1nudA1 ASP 689 HB3 -0.00 0.00 -0.02 -0.04 2.70 2.64 1nudA1 VAL 690 H 0.00 0.71 0.23 -0.55 8.24 8.63 1nudA1 VAL 690 HA -0.00 0.22 0.77 -0.75 4.13 4.37 1nudA1 VAL 690 HB 0.01 0.09 0.17 -0.04 2.12 2.35 1nudA1 VAL 690 HG13 0.00 -0.01 -0.39 -0.04 0.97 0.54 1nudA1 VAL 690 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.71 1nudA1 ALA 691 H -0.00 0.55 0.28 -0.55 8.40 8.69 1nudA1 ALA 691 HA 0.00 0.09 0.63 -0.75 4.34 4.30 1nudA1 ALA 691 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.50 1nudA1 GLU 692 H 0.00 0.11 0.08 -0.55 8.60 8.25 1nudA1 GLU 692 HA 0.00 0.06 0.20 -0.75 4.29 3.80 1nudA1 GLU 692 HB2 0.00 0.36 0.45 -0.04 2.09 2.85 1nudA1 GLU 692 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 1nudA1 GLU 692 HG2 0.00 0.12 -0.04 -0.04 2.34 2.39 1nudA1 GLU 692 HG3 0.00 0.00 0.00 -0.04 2.34 2.31