============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 2 0.840 18.009 13.259 -5.765 -99.200 -91.000 PHE 11 1.000 14.022 -5.934 -13.586 -99.200 -91.000 HIS 22 0.900 8.637 5.987 -33.115 -99.200 -91.000 TRP 28 1.040 11.228 -3.586 -28.247 -99.200 -91.000 TRP6 28 1.020 12.713 -1.856 -27.579 -99.200 -91.000 HIS 30 0.900 3.772 -5.155 -27.158 -99.200 -91.000 HIS 33 0.900 12.772 -14.984 -23.127 -99.200 -91.000 PHE 35 1.000 5.939 -6.528 -22.764 -99.200 -91.000 PHE 37 1.000 15.228 -10.553 -17.307 -99.200 -91.000 TYR 44 0.840 13.397 -13.626 -5.201 -99.200 -91.000 PHE 62 1.000 5.005 1.892 -13.828 -99.200 -91.000 TYR 67 0.840 -0.226 3.299 -14.730 -99.200 -91.000 TYR 98 0.840 4.843 9.169 -3.185 -99.200 -91.000 HIS 114 0.900 9.167 -0.512 0.126 -99.200 -91.000 PHE 118 1.000 12.556 -4.681 -8.469 -99.200 -91.000 PHE 124 1.000 11.020 13.758 -19.229 -99.200 -91.000 TYR 126 0.840 14.704 3.827 -17.348 -99.200 -91.000 TYR 139 0.840 17.959 -7.534 -12.235 -99.200 -91.000 TYR 147 0.840 13.443 -2.437 -33.326 -99.200 -91.000 TYR 152 0.840 17.672 8.359 -28.619 -99.200 -91.000 PHE 153 1.000 19.135 2.821 -19.287 -99.200 -91.000 PHE 160 1.000 25.686 1.435 -12.269 -99.200 -91.000 PHE 169 1.000 16.888 -16.898 -24.059 -99.200 -91.000 PHE 173 1.000 10.237 -9.034 -33.089 -99.200 -91.000 TYR 176 0.840 15.180 -11.686 -26.784 -99.200 -91.000 PHE 178 1.000 16.089 -11.790 -20.886 -99.200 -91.000 TYR 181 0.840 25.325 -2.647 -17.924 -99.200 -91.000 PHE 190 1.000 39.791 -27.704 4.761 -99.200 -91.000 TYR 207 0.840 46.972 -15.504 -19.625 -99.200 -91.000 HIS 218 0.900 26.912 -14.704 -25.589 -99.200 -91.000 PHE 221 1.000 30.843 -15.124 -20.514 -99.200 -91.000 TYR 223 0.840 36.884 -18.846 -29.058 -99.200 -91.000 HIS 233 0.900 45.144 -24.322 -15.527 -99.200 -91.000 TYR 246 0.840 51.774 -20.774 -24.363 -99.200 -91.000 PHE 249 1.000 43.363 -35.414 -26.374 -99.200 -91.000 TYR 251 0.840 39.600 -27.576 -23.500 -99.200 -91.000 PHE 255 1.000 28.845 -22.995 -29.707 -99.200 -91.000 PHE 261 1.000 25.687 -18.398 -37.630 -99.200 -91.000 TRP 280 1.040 36.609 -24.537 -52.192 -99.200 -91.000 TRP6 280 1.020 38.065 -25.307 -50.488 -99.200 -91.000 PHE 281 1.000 34.973 -27.017 -46.235 -99.200 -91.000 TRP 299 1.040 40.856 -23.864 -47.017 -99.200 -91.000 TRP6 299 1.020 42.012 -25.665 -45.968 -99.200 -91.000 PHE 307 1.000 51.607 -26.532 -46.696 -99.200 -91.000 PHE 313 1.000 51.474 -33.361 -50.820 -99.200 -91.000 HIS 319 0.900 46.755 -21.419 -54.896 -99.200 -91.000 TYR 325 0.840 38.378 -30.129 -44.495 -99.200 -91.000 PHE 327 1.000 38.259 -37.387 -54.020 -99.200 -91.000 TRP 329 1.040 32.516 -32.905 -46.375 -99.200 -91.000 TRP6 329 1.020 31.345 -30.919 -45.899 -99.200 -91.000 HIS 331 0.900 32.671 -36.887 -56.340 -99.200 -91.000 PHE 332 1.000 35.814 -42.608 -47.420 -99.200 -91.000 TYR 336 0.840 42.459 -35.133 -55.789 -99.200 -91.000 HIS 340 0.900 42.655 -28.443 -63.184 -99.200 -91.000 TYR 343 0.840 37.908 -36.609 -59.064 -99.200 -91.000 TRP 372 1.040 41.796 -39.739 -40.267 -99.200 -91.000 TRP6 372 1.020 43.132 -37.773 -40.166 -99.200 -91.000 HIS 386 0.900 36.221 -28.890 -41.079 -99.200 -91.000 PHE 388 1.000 33.121 -39.760 -37.277 -99.200 -91.000 PHE 389 1.000 29.795 -33.380 -41.402 -99.200 -91.000 PHE 391 1.000 24.272 -33.572 -40.136 -99.200 -91.000 TYR 392 0.840 19.944 -37.567 -31.197 -99.200 -91.000 HIS 403 0.900 37.531 -36.199 -32.908 -99.200 -91.000 PHE 415 1.000 37.038 -18.148 -40.903 -99.200 -91.000 TYR 420 0.840 31.478 -28.883 -39.462 -99.200 -91.000 PHE 438 1.000 29.200 -27.460 -34.183 -99.200 -91.000 HIS 440 0.900 33.941 -26.937 -32.526 -99.200 -91.000 HIS 446 0.900 46.551 -26.164 -32.001 -99.200 -91.000 TYR 448 0.840 49.375 -22.331 -34.465 -99.200 -91.000 HIS 451 0.900 47.045 -16.943 -33.788 -99.200 -91.000 HIS 464 0.900 28.704 -6.171 -28.310 -99.200 -91.000 PHE 466 1.000 26.987 -16.648 -29.874 -99.200 -91.000 PHE 481 1.000 20.622 -23.820 -48.375 -99.200 -91.000 TYR 491 0.840 29.038 -10.478 -36.150 -99.200 -91.000 HIS 494 0.900 33.534 -6.192 -27.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2hA1 SER 4 HA -0.17 -0.02 0.21 -0.75 4.49 3.75 3k2hA1 SER 4 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.87 3k2hA1 SER 4 HB3 -0.44 -0.02 -0.05 -0.04 3.93 3.38 3k2hA1 TYR 5 H 0.07 0.16 0.06 -0.55 8.29 8.02 3k2hA1 TYR 5 HA -0.00 0.21 0.84 -0.75 4.56 4.86 3k2hA1 TYR 5 HB2 0.01 0.04 0.03 -0.04 3.06 3.10 3k2hA1 TYR 5 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 3k2hA1 TYR 5 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 3k2hA1 TYR 5 HE2 0.01 -0.09 -0.05 -0.04 6.85 6.68 3k2hA1 GLU 6 H 0.03 0.16 -0.09 -0.55 8.60 8.15 3k2hA1 GLU 6 HA 0.04 -0.01 0.50 -0.75 4.29 4.07 3k2hA1 GLY 7 H 0.03 0.08 0.17 -0.55 8.43 8.17 3k2hA1 GLY 7 HA2 0.02 0.00 0.32 -0.51 4.01 3.85 3k2hA1 GLY 7 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 3k2hA1 CYS 8 H 0.06 0.37 -0.21 -0.55 8.50 8.18 3k2hA1 CYS 8 HA 0.04 0.21 0.81 -0.75 4.58 4.88 3k2hA1 CYS 8 HB2 0.18 0.11 0.05 -0.04 2.97 3.27 3k2hA1 CYS 8 HB3 0.12 -0.11 0.13 -0.04 2.97 3.06 3k2hA1 GLY 9 H 0.03 -0.01 -0.18 -0.55 8.43 7.72 3k2hA1 GLY 9 HA2 0.02 0.14 0.62 -0.51 4.01 4.28 3k2hA1 GLY 9 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 3k2hA1 ASP 10 H 0.04 0.08 0.04 -0.55 8.40 8.01 3k2hA1 ASP 10 HA 0.06 -0.14 0.34 -0.75 4.63 4.14 3k2hA1 ASP 10 HB2 0.03 -0.06 -0.02 -0.04 2.71 2.63 3k2hA1 ASP 10 HB3 0.02 0.16 0.04 -0.04 2.70 2.88 3k2hA1 LEU 11 H 0.05 0.75 0.08 -0.55 8.37 8.70 3k2hA1 LEU 11 HA 0.01 0.21 0.82 -0.75 4.35 4.63 3k2hA1 LEU 11 HB2 0.06 -0.09 -0.06 -0.04 1.64 1.51 3k2hA1 LEU 11 HB3 0.05 -0.08 -0.09 -0.04 1.64 1.48 3k2hA1 LEU 11 HG 0.02 0.19 -0.21 -0.04 1.64 1.60 3k2hA1 LEU 11 HD13 0.01 -0.06 -0.05 -0.04 0.93 0.80 3k2hA1 LEU 11 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.74 3k2hA1 THR 12 H 0.05 0.51 0.22 -0.55 8.28 8.51 3k2hA1 THR 12 HA 0.21 0.16 0.97 -0.75 4.39 4.98 3k2hA1 THR 12 HB 0.15 0.12 0.19 -0.04 4.32 4.74 3k2hA1 THR 12 HG23 0.58 -0.00 -0.19 -0.04 1.22 1.57 3k2hA1 ILE 13 H 0.23 0.44 0.38 -0.55 8.25 8.75 3k2hA1 ILE 13 HA 0.39 0.18 0.82 -0.75 4.18 4.82 3k2hA1 ILE 13 HB 0.15 -0.02 0.19 -0.04 1.89 2.18 3k2hA1 ILE 13 HG12 0.46 -0.01 -0.04 -0.04 1.49 1.86 3k2hA1 ILE 13 HG13 0.24 -0.01 -0.16 -0.04 1.21 1.24 3k2hA1 ILE 13 HG23 0.20 0.01 -0.23 -0.04 0.93 0.87 3k2hA1 ILE 13 HD13 0.20 -0.01 -0.07 -0.04 0.88 0.96 3k2hA1 PHE 14 H 0.53 0.54 0.37 -0.55 8.34 9.23 3k2hA1 PHE 14 HA 0.24 0.31 0.71 -0.75 4.62 5.13 3k2hA1 PHE 14 HB2 0.12 -0.01 0.15 -0.04 3.15 3.37 3k2hA1 PHE 14 HB3 0.15 -0.04 -0.02 -0.04 3.06 3.11 3k2hA1 PHE 14 HD2 0.12 -0.04 -0.15 -0.04 7.28 7.17 3k2hA1 PHE 14 HE2 -0.66 0.03 -0.11 -0.04 7.38 6.59 3k2hA1 PHE 14 HZ -1.13 0.02 -0.03 -0.04 7.32 6.14 3k2hA1 VAL 15 H 0.12 0.67 0.34 -0.55 8.24 8.82 3k2hA1 VAL 15 HA 0.23 0.10 0.59 -0.75 4.13 4.29 3k2hA1 VAL 15 HB -0.35 0.04 -0.21 -0.04 2.12 1.56 3k2hA1 VAL 15 HG13 -0.94 0.00 -0.18 -0.04 0.97 -0.19 3k2hA1 VAL 15 HG23 -0.24 0.01 -0.07 -0.04 0.95 0.60 3k2hA1 ALA 16 H 0.21 0.24 0.18 -0.55 8.40 8.48 3k2hA1 ALA 16 HA 0.03 0.14 0.95 -0.75 4.34 4.71 3k2hA1 ALA 16 HB3 0.31 0.01 0.06 -0.04 1.41 1.74 3k2hA1 VAL 17 H -0.12 0.74 0.29 -0.55 8.24 8.60 3k2hA1 VAL 17 HA 0.16 0.19 0.87 -0.75 4.13 4.59 3k2hA1 VAL 17 HB -0.08 0.00 0.03 -0.04 2.12 2.03 3k2hA1 VAL 17 HG13 0.07 0.09 -0.11 -0.04 0.97 0.98 3k2hA1 VAL 17 HG23 -0.35 -0.02 -0.29 -0.04 0.95 0.25 3k2hA1 ALA 18 H 0.21 0.62 0.23 -0.55 8.40 8.91 3k2hA1 ALA 18 HA -0.12 0.12 0.74 -0.75 4.34 4.33 3k2hA1 ALA 18 HB3 0.30 -0.01 0.18 -0.04 1.41 1.85 3k2hA1 LEU 19 H 0.02 0.61 0.19 -0.55 8.37 8.64 3k2hA1 LEU 19 HA -0.01 0.13 0.37 -0.75 4.35 4.09 3k2hA1 LEU 19 HB2 -0.04 0.08 -0.16 -0.04 1.64 1.48 3k2hA1 LEU 19 HB3 -0.02 -0.16 -0.44 -0.04 1.64 0.99 3k2hA1 LEU 19 HG -0.04 -0.03 -0.21 -0.04 1.64 1.32 3k2hA1 LEU 19 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 3k2hA1 LEU 19 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.65 3k2hA1 ASN 20 H 0.07 0.00 -0.20 -0.55 8.53 7.85 3k2hA1 ASN 20 HA 0.08 0.24 0.76 -0.75 4.76 5.08 3k2hA1 ASN 20 HB2 0.14 0.04 0.18 -0.04 2.88 3.20 3k2hA1 ASN 20 HB3 0.06 0.02 0.07 -0.04 2.79 2.89 3k2hA1 ASN 20 HD21 0.05 0.56 0.07 -0.04 7.03 7.67 3k2hA1 ASN 20 HD22 0.07 0.00 0.00 -0.04 7.74 7.77 3k2hA1 LYS 21 H 0.10 0.60 -0.55 -0.55 8.42 8.01 3k2hA1 LYS 21 HA 0.14 0.11 0.24 -0.75 4.32 4.07 3k2hA1 LYS 21 HB2 0.33 0.17 0.00 -0.04 1.87 2.33 3k2hA1 LYS 21 HB3 0.25 0.03 0.13 -0.04 1.79 2.17 3k2hA1 LYS 21 HG2 0.13 0.02 -0.08 -0.04 1.46 1.48 3k2hA1 LYS 21 HG3 0.12 0.03 -0.35 -0.04 1.46 1.21 3k2hA1 LYS 21 HD2 0.11 -0.01 -0.13 -0.04 1.69 1.63 3k2hA1 LYS 21 HD3 0.11 0.03 -0.10 -0.04 1.68 1.67 3k2hA1 LYS 21 HE2 0.07 -0.00 -0.06 -0.04 2.99 2.95 3k2hA1 LYS 21 HE3 0.06 0.04 -0.07 -0.04 2.99 2.98 3k2hA1 VAL 22 H 0.05 -0.03 -0.48 -0.55 8.24 7.23 3k2hA1 VAL 22 HA -0.41 0.13 0.54 -0.75 4.13 3.63 3k2hA1 VAL 22 HB 0.06 -0.12 0.05 -0.04 2.12 2.07 3k2hA1 VAL 22 HG13 -0.02 0.02 -0.26 -0.04 0.97 0.67 3k2hA1 VAL 22 HG23 -0.51 0.05 -0.10 -0.04 0.95 0.34 3k2hA1 ILE 23 H 0.00 0.55 0.46 -0.55 8.25 8.71 3k2hA1 ILE 23 HA 0.32 0.24 0.97 -0.75 4.18 4.95 3k2hA1 ILE 23 HB 0.23 0.00 0.12 -0.04 1.89 2.21 3k2hA1 ILE 23 HG12 0.21 -0.01 -0.38 -0.04 1.49 1.27 3k2hA1 ILE 23 HG13 0.18 -0.06 -0.27 -0.04 1.21 1.02 3k2hA1 ILE 23 HG23 0.24 0.08 -0.10 -0.04 0.93 1.11 3k2hA1 ILE 23 HD13 0.46 -0.02 -0.20 -0.04 0.88 1.08 3k2hA1 GLY 24 H -0.03 0.25 0.36 -0.55 8.43 8.46 3k2hA1 GLY 24 HA2 -0.12 0.42 0.97 -0.51 4.01 4.77 3k2hA1 GLY 24 HA3 0.01 -0.10 0.24 -0.51 4.01 3.65 3k2hA1 HIS 25 H -0.02 0.80 0.23 -0.55 8.41 8.87 3k2hA1 HIS 25 HA -0.03 -0.13 0.82 -0.75 4.63 4.55 3k2hA1 HIS 25 HB2 -0.06 0.17 -0.05 -0.04 3.26 3.28 3k2hA1 HIS 25 HB3 -0.10 0.12 -0.07 -0.04 3.20 3.11 3k2hA1 HIS 25 HD2 -0.02 0.08 -0.12 -0.04 6.97 6.86 3k2hA1 HIS 25 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.63 3k2hA1 LYS 26 H -0.14 0.11 0.09 -0.55 8.42 7.92 3k2hA1 LYS 26 HA -0.12 0.01 0.29 -0.75 4.32 3.74 3k2hA1 LYS 26 HB2 -0.41 0.14 -0.12 -0.04 1.87 1.44 3k2hA1 LYS 26 HB3 -0.18 0.05 0.19 -0.04 1.79 1.81 3k2hA1 LYS 26 HG2 -0.17 0.00 0.04 -0.04 1.46 1.29 3k2hA1 LYS 26 HG3 -0.52 -0.07 -0.02 -0.04 1.46 0.80 3k2hA1 LYS 26 HD2 -0.34 0.04 -0.07 -0.04 1.69 1.28 3k2hA1 LYS 26 HD3 -0.15 0.03 -0.01 -0.04 1.68 1.50 3k2hA1 LYS 26 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3k2hA1 LYS 26 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.84 3k2hA1 ASN 27 H -0.03 -0.06 -0.28 -0.55 8.53 7.61 3k2hA1 ASN 27 HA -0.02 -0.10 0.18 -0.75 4.76 4.07 3k2hA1 ASN 27 HB2 -0.03 -0.11 -0.33 -0.04 2.88 2.36 3k2hA1 ASN 27 HB3 -0.05 0.18 0.16 -0.04 2.79 3.04 3k2hA1 ASN 27 HD21 -0.03 0.09 0.04 -0.04 7.03 7.08 3k2hA1 ASN 27 HD22 -0.05 0.11 -0.04 -0.04 7.74 7.72 3k2hA1 GLN 28 H -0.08 0.30 -0.29 -0.55 8.47 7.85 3k2hA1 GLN 28 HA -0.07 0.22 0.72 -0.75 4.36 4.48 3k2hA1 GLN 28 HB2 -0.09 0.07 -0.06 -0.04 2.15 2.03 3k2hA1 GLN 28 HB3 -0.07 -0.05 0.13 -0.04 2.02 2.00 3k2hA1 GLN 28 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 3k2hA1 GLN 28 HG3 -0.08 0.08 -0.57 -0.04 2.39 1.79 3k2hA1 GLN 28 HE21 -0.06 -0.07 -0.03 -0.04 6.97 6.77 3k2hA1 GLN 28 HE22 -0.06 0.01 -0.00 -0.04 7.69 7.59 3k2hA1 ILE 29 H -0.10 0.17 0.15 -0.55 8.25 7.92 3k2hA1 ILE 29 HA -0.51 0.16 0.63 -0.75 4.18 3.71 3k2hA1 ILE 29 HB -0.15 0.02 0.14 -0.04 1.89 1.86 3k2hA1 ILE 29 HG12 -0.14 0.01 0.05 -0.04 1.49 1.37 3k2hA1 ILE 29 HG13 -0.12 -0.03 0.03 -0.04 1.21 1.04 3k2hA1 ILE 29 HG23 -1.12 -0.04 -0.03 -0.04 0.93 -0.30 3k2hA1 ILE 29 HD13 0.07 0.00 0.04 -0.04 0.88 0.95 3k2hA1 PRO 30 HA -0.12 0.10 0.35 -0.51 4.44 4.26 3k2hA1 PRO 30 HB2 -0.01 -0.04 -0.20 -0.04 2.28 1.99 3k2hA1 PRO 30 HB3 -0.05 0.27 -0.03 -0.04 2.02 2.17 3k2hA1 PRO 30 HG2 -0.25 -0.03 -0.43 -0.04 2.03 1.28 3k2hA1 PRO 30 HG3 -0.20 -0.19 -0.38 -0.04 2.03 1.22 3k2hA1 PRO 30 HD2 -2.47 0.05 0.05 -0.04 3.68 1.28 3k2hA1 PRO 30 HD3 -0.75 0.30 0.21 -0.04 3.65 3.38 3k2hA1 TRP 31 H -1.24 0.03 -0.30 -0.55 7.97 5.91 3k2hA1 TRP 31 HA -0.63 0.22 0.82 -0.75 4.62 4.27 3k2hA1 TRP 31 HB2 -0.33 0.13 -0.04 -0.04 3.23 2.95 3k2hA1 TRP 31 HB3 -1.51 -0.03 -0.08 -0.04 3.23 1.58 3k2hA1 TRP 31 HD1 -0.11 0.17 -0.26 -0.04 7.22 6.98 3k2hA1 TRP 31 HE1 -0.13 -0.06 -0.07 -0.04 10.20 9.90 3k2hA1 TRP 31 HE3 -0.50 0.00 -0.21 -0.04 7.59 6.85 3k2hA1 TRP 31 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.29 3k2hA1 TRP 31 HZ3 -0.02 0.05 -0.09 -0.04 7.13 7.03 3k2hA1 TRP 31 HH2 -0.01 0.27 0.06 -0.04 7.19 7.47 3k2hA1 PRO 32 HA -0.19 0.06 0.58 -0.51 4.44 4.39 3k2hA1 PRO 32 HB2 -1.45 -0.01 -0.06 -0.04 2.28 0.71 3k2hA1 PRO 32 HB3 -0.45 0.02 0.07 -0.04 2.02 1.63 3k2hA1 PRO 32 HG2 -0.95 0.01 0.04 -0.04 2.03 1.09 3k2hA1 PRO 32 HG3 -0.32 0.07 0.05 -0.04 2.03 1.79 3k2hA1 PRO 32 HD2 -0.34 0.05 0.13 -0.04 3.68 3.47 3k2hA1 PRO 32 HD3 -0.06 0.18 0.15 -0.04 3.65 3.88 3k2hA1 HIS 33 H -0.04 0.10 0.12 -0.55 8.41 8.04 3k2hA1 HIS 33 HA -0.02 0.04 0.26 -0.75 4.63 4.15 3k2hA1 HIS 33 HB2 0.05 -0.01 0.10 -0.04 3.26 3.36 3k2hA1 HIS 33 HB3 -0.03 -0.04 -0.11 -0.04 3.20 2.98 3k2hA1 HIS 33 HD2 -0.04 0.10 -0.03 -0.04 6.97 6.95 3k2hA1 HIS 33 HE1 0.09 0.03 0.05 -0.04 7.75 7.87 3k2hA1 ILE 34 H -0.15 0.20 0.07 -0.55 8.25 7.81 3k2hA1 ILE 34 HA 0.05 0.17 0.83 -0.75 4.18 4.48 3k2hA1 ILE 34 HB -0.28 -0.03 0.18 -0.04 1.89 1.72 3k2hA1 ILE 34 HG12 -0.07 0.01 -0.10 -0.04 1.49 1.30 3k2hA1 ILE 34 HG13 0.19 0.19 -0.15 -0.04 1.21 1.40 3k2hA1 ILE 34 HG23 -0.51 -0.07 -0.04 -0.04 0.93 0.27 3k2hA1 ILE 34 HD13 -0.59 0.00 -0.10 -0.04 0.88 0.16 3k2hA1 THR 35 H 0.05 0.30 0.01 -0.55 8.28 8.09 3k2hA1 THR 35 HA 0.01 0.08 0.27 -0.75 4.39 4.00 3k2hA1 THR 35 HB 0.15 0.06 0.06 -0.04 4.32 4.55 3k2hA1 THR 35 HG23 0.15 0.03 -0.01 -0.04 1.22 1.35 3k2hA1 HIS 36 H 0.13 0.08 -0.26 -0.55 8.41 7.82 3k2hA1 HIS 36 HA 0.07 0.12 0.45 -0.75 4.63 4.51 3k2hA1 HIS 36 HB2 0.05 0.04 0.05 -0.04 3.26 3.37 3k2hA1 HIS 36 HB3 0.08 -0.04 -0.01 -0.04 3.20 3.19 3k2hA1 HIS 36 HD2 0.05 -0.04 0.05 -0.04 6.97 6.99 3k2hA1 HIS 36 HE1 -2.30 0.06 -0.06 -0.04 7.75 5.40 3k2hA1 ASP 37 H -0.08 0.12 -0.25 -0.55 8.40 7.65 3k2hA1 ASP 37 HA 0.21 0.05 0.42 -0.75 4.63 4.56 3k2hA1 ASP 37 HB2 -0.24 -0.03 0.05 -0.04 2.71 2.45 3k2hA1 ASP 37 HB3 -0.18 0.11 0.12 -0.04 2.70 2.71 3k2hA1 PHE 38 H -0.05 0.36 -0.14 -0.55 8.34 7.96 3k2hA1 PHE 38 HA 0.06 0.04 0.37 -0.75 4.62 4.33 3k2hA1 PHE 38 HB2 0.04 0.08 0.13 -0.04 3.15 3.37 3k2hA1 PHE 38 HB3 0.01 0.03 -0.00 -0.04 3.06 3.06 3k2hA1 PHE 38 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.19 3k2hA1 PHE 38 HE2 -0.30 0.01 -0.03 -0.04 7.38 7.02 3k2hA1 PHE 38 HZ -0.57 0.03 0.00 -0.04 7.32 6.73 3k2hA1 ARG 39 H 0.21 0.41 -0.33 -0.55 8.46 8.20 3k2hA1 ARG 39 HA 0.08 0.04 0.38 -0.75 4.34 4.10 3k2hA1 ARG 39 HB2 0.16 0.12 0.14 -0.04 1.90 2.28 3k2hA1 ARG 39 HB3 0.19 0.06 0.11 -0.04 1.80 2.12 3k2hA1 ARG 39 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.66 3k2hA1 ARG 39 HG3 0.07 -0.00 0.01 -0.04 1.67 1.71 3k2hA1 ARG 39 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.25 3k2hA1 ARG 39 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 3k2hA1 PHE 40 H 0.19 0.56 -0.03 -0.55 8.34 8.51 3k2hA1 PHE 40 HA -0.17 0.02 0.45 -0.75 4.62 4.17 3k2hA1 PHE 40 HB2 -0.65 -0.00 0.08 -0.04 3.15 2.53 3k2hA1 PHE 40 HB3 -0.17 0.08 0.17 -0.04 3.06 3.10 3k2hA1 PHE 40 HD2 -0.37 0.02 -0.12 -0.04 7.28 6.78 3k2hA1 PHE 40 HE2 0.00 -0.00 -0.11 -0.04 7.38 7.23 3k2hA1 PHE 40 HZ 0.21 0.01 -0.10 -0.04 7.32 7.39 3k2hA1 LEU 41 H 0.23 0.63 -0.12 -0.55 8.37 8.56 3k2hA1 LEU 41 HA -0.20 -0.01 0.38 -0.75 4.35 3.77 3k2hA1 LEU 41 HB2 0.23 -0.03 0.05 -0.04 1.64 1.85 3k2hA1 LEU 41 HB3 0.10 0.19 0.14 -0.04 1.64 2.03 3k2hA1 LEU 41 HG -0.16 0.04 -0.31 -0.04 1.64 1.17 3k2hA1 LEU 41 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.63 3k2hA1 LEU 41 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.89 3k2hA1 ARG 42 H -0.05 0.56 -0.16 -0.55 8.46 8.26 3k2hA1 ARG 42 HA -0.18 0.03 0.33 -0.75 4.34 3.77 3k2hA1 ARG 42 HB2 -0.05 0.00 0.10 -0.04 1.90 1.91 3k2hA1 ARG 42 HB3 -0.04 0.04 0.14 -0.04 1.80 1.90 3k2hA1 ARG 42 HG2 -0.07 0.01 -0.27 -0.04 1.67 1.31 3k2hA1 ARG 42 HG3 -0.07 0.03 0.01 -0.04 1.67 1.59 3k2hA1 ARG 42 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.10 3k2hA1 ARG 42 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3k2hA1 ASN 43 H -0.16 0.60 -0.12 -0.55 8.53 8.30 3k2hA1 ASN 43 HA -0.11 0.04 0.48 -0.75 4.76 4.41 3k2hA1 ASN 43 HB2 -0.22 0.07 0.13 -0.04 2.88 2.82 3k2hA1 ASN 43 HB3 -0.14 -0.06 -0.02 -0.04 2.79 2.53 3k2hA1 ASN 43 HD21 0.00 -0.08 -0.07 -0.04 7.03 6.85 3k2hA1 ASN 43 HD22 -0.04 -0.05 -0.08 -0.04 7.74 7.53 3k2hA1 GLY 44 H -0.48 0.57 -0.12 -0.55 8.43 7.85 3k2hA1 GLY 44 HA2 -0.33 -0.01 0.39 -0.51 4.01 3.55 3k2hA1 GLY 44 HA3 -0.50 0.00 0.30 -0.51 4.01 3.30 3k2hA1 THR 45 H -0.63 0.40 -0.28 -0.55 8.28 7.22 3k2hA1 THR 45 HA -1.36 0.11 0.43 -0.75 4.39 2.81 3k2hA1 THR 45 HB -0.44 -0.04 -0.00 -0.04 4.32 3.80 3k2hA1 THR 45 HG23 -1.44 -0.03 -0.06 -0.04 1.22 -0.35 3k2hA1 THR 46 H -0.20 0.25 -0.26 -0.55 8.28 7.53 3k2hA1 THR 46 HA -0.02 0.18 0.86 -0.75 4.39 4.65 3k2hA1 THR 46 HB -0.02 -0.06 0.12 -0.04 4.32 4.31 3k2hA1 THR 46 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.08 3k2hA1 TYR 47 H 0.05 0.20 -0.29 -0.55 8.29 7.71 3k2hA1 TYR 47 HA -0.02 0.01 0.43 -0.75 4.56 4.23 3k2hA1 TYR 47 HB2 -0.05 0.04 0.06 -0.04 3.06 3.08 3k2hA1 TYR 47 HB3 -0.02 0.08 0.08 -0.04 2.98 3.08 3k2hA1 TYR 47 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 3k2hA1 TYR 47 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.73 3k2hA1 ILE 48 H -0.38 0.21 0.18 -0.55 8.25 7.71 3k2hA1 ILE 48 HA -0.32 0.16 0.72 -0.75 4.18 3.99 3k2hA1 ILE 48 HB -0.17 -0.05 0.04 -0.04 1.89 1.67 3k2hA1 ILE 48 HG12 -0.08 0.15 -0.20 -0.04 1.49 1.31 3k2hA1 ILE 48 HG13 -0.06 0.12 -0.07 -0.04 1.21 1.16 3k2hA1 ILE 48 HG23 -0.11 0.02 -0.18 -0.04 0.93 0.61 3k2hA1 ILE 48 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.58 3k2hA1 PRO 49 HA -0.21 0.15 0.49 -0.51 4.44 4.36 3k2hA1 PRO 49 HB2 -0.04 -0.19 0.05 -0.04 2.28 2.06 3k2hA1 PRO 49 HB3 0.06 0.06 0.10 -0.04 2.02 2.19 3k2hA1 PRO 49 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 3k2hA1 PRO 49 HG3 0.07 0.09 0.03 -0.04 2.03 2.18 3k2hA1 PRO 49 HD2 -0.15 0.08 0.15 -0.04 3.68 3.71 3k2hA1 PRO 49 HD3 -0.27 0.27 0.09 -0.04 3.65 3.70 3k2hA1 PRO 50 HA -0.03 0.13 0.31 -0.51 4.44 4.35 3k2hA1 PRO 50 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 3k2hA1 PRO 50 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 3k2hA1 PRO 50 HG2 0.07 0.04 0.10 -0.04 2.03 2.20 3k2hA1 PRO 50 HG3 0.07 0.10 0.12 -0.04 2.03 2.29 3k2hA1 PRO 50 HD2 0.08 0.06 0.20 -0.04 3.68 3.97 3k2hA1 PRO 50 HD3 0.14 0.20 0.26 -0.04 3.65 4.21 3k2hA1 GLU 51 H 0.00 0.12 -0.15 -0.55 8.60 8.03 3k2hA1 GLU 51 HA -0.00 0.06 0.42 -0.75 4.29 4.02 3k2hA1 VAL 52 H -0.04 0.14 -0.24 -0.55 8.24 7.56 3k2hA1 VAL 52 HA -0.03 0.03 0.39 -0.75 4.13 3.76 3k2hA1 VAL 52 HB -0.07 0.13 0.06 -0.04 2.12 2.19 3k2hA1 VAL 52 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 3k2hA1 VAL 52 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 3k2hA1 LEU 53 H -0.06 0.42 -0.29 -0.55 8.37 7.90 3k2hA1 LEU 53 HA -0.04 0.15 0.19 -0.75 4.35 3.90 3k2hA1 LEU 53 HB2 -0.08 0.03 -0.12 -0.04 1.64 1.42 3k2hA1 LEU 53 HB3 -0.04 0.02 0.00 -0.04 1.64 1.58 3k2hA1 LEU 53 HG -0.02 -0.04 -0.11 -0.04 1.64 1.42 3k2hA1 LEU 53 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 3k2hA1 LEU 53 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3k2hA1 SER 54 H -0.02 0.45 -0.16 -0.55 8.46 8.18 3k2hA1 SER 54 HA -0.01 0.04 0.38 -0.75 4.49 4.14 3k2hA1 SER 54 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.91 3k2hA1 SER 54 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 3k2hA1 LYS 55 H -0.02 0.30 -0.22 -0.55 8.42 7.93 3k2hA1 LYS 55 HA -0.01 0.00 0.44 -0.75 4.32 4.00 3k2hA1 ASN 56 H -0.02 0.47 -0.22 -0.55 8.53 8.22 3k2hA1 ASN 56 HA -0.01 0.00 0.63 -0.75 4.76 4.62 3k2hA1 ASN 56 HB2 -0.02 0.00 -0.05 -0.04 2.88 2.77 3k2hA1 ASN 56 HB3 -0.02 0.00 0.17 -0.04 2.79 2.90 3k2hA1 ASN 56 HD21 -0.00 0.03 -0.11 -0.04 7.03 6.90 3k2hA1 ASN 56 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.59 3k2hA1 PRO 57 HA -0.02 0.24 0.46 -0.51 4.44 4.62 3k2hA1 PRO 57 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.27 3k2hA1 PRO 57 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 3k2hA1 PRO 57 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 3k2hA1 PRO 57 HG3 -0.01 0.01 0.05 -0.04 2.03 2.05 3k2hA1 PRO 57 HD2 -0.01 0.02 0.09 -0.04 3.68 3.74 3k2hA1 PRO 57 HD3 -0.01 0.35 -0.09 -0.04 3.65 3.86 3k2hA1 ASP 58 H -0.01 -0.02 -0.50 -0.55 8.40 7.33 3k2hA1 ASP 58 HA -0.00 0.23 0.87 -0.75 4.63 4.98 3k2hA1 ASP 58 HB2 -0.00 -0.03 -0.05 -0.04 2.71 2.59 3k2hA1 ASP 58 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 3k2hA1 ILE 59 H -0.01 0.37 -0.14 -0.55 8.25 7.92 3k2hA1 ILE 59 HA 0.00 0.01 0.31 -0.75 4.18 3.76 3k2hA1 ILE 59 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 3k2hA1 ILE 59 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 3k2hA1 ILE 59 HG13 -0.01 -0.01 -0.11 -0.04 1.21 1.04 3k2hA1 ILE 59 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 3k2hA1 ILE 59 HD13 -0.06 0.03 -0.20 -0.04 0.88 0.61 3k2hA1 GLN 60 H 0.03 0.17 0.24 -0.55 8.47 8.37 3k2hA1 GLN 60 HA 0.02 0.23 0.76 -0.75 4.36 4.61 3k2hA1 GLN 60 HB2 0.03 -0.10 0.02 -0.04 2.15 2.06 3k2hA1 GLN 60 HB3 0.03 0.15 0.21 -0.04 2.02 2.37 3k2hA1 GLN 60 HG2 0.01 0.11 -0.03 -0.04 2.40 2.44 3k2hA1 GLN 60 HG3 0.01 0.16 -0.39 -0.04 2.39 2.13 3k2hA1 GLN 60 HE21 0.01 -0.12 -0.06 -0.04 6.97 6.76 3k2hA1 GLN 60 HE22 0.01 0.05 -0.02 -0.04 7.69 7.68 3k2hA1 ASN 61 H 0.06 0.30 0.24 -0.55 8.53 8.59 3k2hA1 ASN 61 HA 0.10 -0.09 0.99 -0.75 4.76 5.00 3k2hA1 ASN 61 HB2 0.18 0.19 0.19 -0.04 2.88 3.40 3k2hA1 ASN 61 HB3 0.26 0.14 0.26 -0.04 2.79 3.40 3k2hA1 ASN 61 HD21 0.20 0.42 -0.16 -0.04 7.03 7.44 3k2hA1 ASN 61 HD22 0.21 0.44 -0.17 -0.04 7.74 8.19 3k2hA1 VAL 62 H -0.00 0.66 0.43 -0.55 8.24 8.78 3k2hA1 VAL 62 HA -0.04 0.22 0.97 -0.75 4.13 4.52 3k2hA1 VAL 62 HB -0.19 -0.08 0.15 -0.04 2.12 1.96 3k2hA1 VAL 62 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.60 3k2hA1 VAL 62 HG23 -0.31 0.00 -0.12 -0.04 0.95 0.49 3k2hA1 VAL 63 H -0.09 0.68 0.33 -0.55 8.24 8.61 3k2hA1 VAL 63 HA -0.05 0.21 0.86 -0.75 4.13 4.39 3k2hA1 VAL 63 HB -0.41 -0.06 -0.04 -0.04 2.12 1.58 3k2hA1 VAL 63 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3k2hA1 VAL 63 HG23 -0.12 -0.01 -0.04 -0.04 0.95 0.73 3k2hA1 ILE 64 H -0.20 0.54 0.33 -0.55 8.25 8.37 3k2hA1 ILE 64 HA -0.27 0.33 1.13 -0.75 4.18 4.60 3k2hA1 ILE 64 HB -0.07 -0.07 0.13 -0.04 1.89 1.84 3k2hA1 ILE 64 HG12 -0.10 0.05 -0.21 -0.04 1.49 1.19 3k2hA1 ILE 64 HG13 -0.10 0.09 -0.22 -0.04 1.21 0.94 3k2hA1 ILE 64 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.63 3k2hA1 ILE 64 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.60 3k2hA1 PHE 65 H -0.06 0.84 0.43 -0.55 8.34 9.00 3k2hA1 PHE 65 HA -0.00 0.30 0.99 -0.75 4.62 5.15 3k2hA1 PHE 65 HB2 0.04 0.02 -0.09 -0.04 3.15 3.07 3k2hA1 PHE 65 HB3 0.04 -0.04 0.05 -0.04 3.06 3.07 3k2hA1 PHE 65 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.14 3k2hA1 PHE 65 HE2 0.03 -0.00 -0.10 -0.04 7.38 7.27 3k2hA1 PHE 65 HZ 0.09 0.00 -0.07 -0.04 7.32 7.30 3k2hA1 GLY 66 H 0.10 0.44 0.41 -0.55 8.43 8.84 3k2hA1 GLY 66 HA2 0.02 0.19 0.78 -0.51 4.01 4.50 3k2hA1 GLY 66 HA3 0.01 -0.18 0.44 -0.51 4.01 3.77 3k2hA1 ARG 67 H -0.03 0.33 0.28 -0.55 8.46 8.49 3k2hA1 ARG 67 HA 0.03 0.15 0.44 -0.75 4.34 4.20 3k2hA1 ARG 67 HB2 -0.03 0.10 0.21 -0.04 1.90 2.13 3k2hA1 ARG 67 HB3 -0.06 -0.11 0.18 -0.04 1.80 1.77 3k2hA1 ARG 67 HG2 -0.01 0.02 -0.19 -0.04 1.67 1.45 3k2hA1 ARG 67 HG3 0.00 0.07 0.00 -0.04 1.67 1.70 3k2hA1 ARG 67 HD2 -0.02 0.08 -0.06 -0.04 3.22 3.18 3k2hA1 ARG 67 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 3k2hA1 LYS 68 H -0.05 0.00 -0.10 -0.55 8.42 7.71 3k2hA1 LYS 68 HA -0.02 0.15 0.23 -0.75 4.32 3.92 3k2hA1 LYS 68 HB2 -0.02 -0.14 0.08 -0.04 1.87 1.75 3k2hA1 LYS 68 HB3 -0.00 0.09 -0.02 -0.04 1.79 1.82 3k2hA1 LYS 68 HG2 -0.03 0.11 0.01 -0.04 1.46 1.50 3k2hA1 LYS 68 HG3 -0.09 -0.07 0.05 -0.04 1.46 1.31 3k2hA1 LYS 68 HD2 -0.04 -0.09 0.03 -0.04 1.69 1.55 3k2hA1 LYS 68 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 3k2hA1 LYS 68 HE2 -0.02 0.07 0.00 -0.04 2.99 3.00 3k2hA1 LYS 68 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.82 3k2hA1 THR 69 H 0.02 -0.09 -0.24 -0.55 8.28 7.43 3k2hA1 THR 69 HA -0.01 0.09 0.38 -0.75 4.39 4.09 3k2hA1 THR 69 HB 0.11 0.05 -0.02 -0.04 4.32 4.42 3k2hA1 THR 69 HG23 0.08 0.11 -0.12 -0.04 1.22 1.24 3k2hA1 TYR 70 H 0.01 0.39 -0.22 -0.55 8.29 7.91 3k2hA1 TYR 70 HA -0.62 0.06 0.46 -0.75 4.56 3.71 3k2hA1 TYR 70 HB2 -0.28 -0.01 0.03 -0.04 3.06 2.76 3k2hA1 TYR 70 HB3 -0.15 0.03 0.10 -0.04 2.98 2.92 3k2hA1 TYR 70 HD2 -0.59 -0.03 -0.10 -0.04 7.15 6.40 3k2hA1 TYR 70 HE2 -0.06 -0.05 -0.08 -0.04 6.85 6.61 3k2hA1 GLU 71 H -0.01 0.49 -0.01 -0.55 8.60 8.52 3k2hA1 GLU 71 HA -0.15 0.02 0.33 -0.75 4.29 3.73 3k2hA1 GLU 71 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 3k2hA1 GLU 71 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.92 3k2hA1 GLU 71 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 3k2hA1 GLU 71 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 3k2hA1 SER 72 H -0.13 0.11 -0.92 -0.55 8.46 6.98 3k2hA1 SER 72 HA -0.09 0.10 0.53 -0.75 4.49 4.28 3k2hA1 SER 72 HB2 -0.06 0.03 -0.01 -0.04 3.95 3.87 3k2hA1 SER 72 HB3 -0.07 -0.03 0.16 -0.04 3.93 3.95 3k2hA1 ILE 73 H -0.28 0.64 -0.14 -0.55 8.25 7.91 3k2hA1 ILE 73 HA -0.17 0.07 0.83 -0.75 4.18 4.15 3k2hA1 ILE 73 HB -0.40 0.05 -0.01 -0.04 1.89 1.49 3k2hA1 ILE 73 HG12 -0.21 -0.08 -0.05 -0.04 1.49 1.11 3k2hA1 ILE 73 HG13 -0.25 0.09 -0.04 -0.04 1.21 0.97 3k2hA1 ILE 73 HG23 -0.25 -0.02 -0.02 -0.04 0.93 0.60 3k2hA1 ILE 73 HD13 -0.42 -0.03 -0.04 -0.04 0.88 0.35 3k2hA1 PRO 74 HA -0.10 0.06 0.46 -0.51 4.44 4.35 3k2hA1 PRO 74 HB2 -0.08 -0.24 0.05 -0.04 2.28 1.97 3k2hA1 PRO 74 HB3 -0.05 0.06 0.14 -0.04 2.02 2.13 3k2hA1 PRO 74 HG2 -0.12 0.01 0.11 -0.04 2.03 1.98 3k2hA1 PRO 74 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 3k2hA1 PRO 74 HD2 -0.15 0.10 0.27 -0.04 3.68 3.86 3k2hA1 PRO 74 HD3 -0.05 0.17 0.15 -0.04 3.65 3.88 3k2hA1 LYS 75 H -0.11 0.13 0.18 -0.55 8.42 8.07 3k2hA1 LYS 75 HA -0.17 0.17 0.42 -0.75 4.32 3.98 3k2hA1 ALA 76 H -0.08 -0.08 -0.46 -0.55 8.40 7.24 3k2hA1 ALA 76 HA -0.04 0.18 0.48 -0.75 4.34 4.20 3k2hA1 ALA 76 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 3k2hA1 SER 77 H -0.09 0.07 -0.17 -0.55 8.46 7.72 3k2hA1 SER 77 HA -0.06 0.08 0.43 -0.75 4.49 4.19 3k2hA1 SER 77 HB2 -0.10 -0.10 0.06 -0.04 3.95 3.78 3k2hA1 SER 77 HB3 -0.15 0.09 0.00 -0.04 3.93 3.84 3k2hA1 LEU 78 H -0.08 0.22 -0.93 -0.55 8.37 7.04 3k2hA1 LEU 78 HA -0.00 -0.02 0.34 -0.75 4.35 3.91 3k2hA1 PRO 79 HA 0.27 -0.05 0.31 -0.51 4.44 4.46 3k2hA1 PRO 79 HB2 0.09 0.12 -0.04 -0.04 2.28 2.41 3k2hA1 PRO 79 HB3 0.13 0.03 0.05 -0.04 2.02 2.18 3k2hA1 PRO 79 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 3k2hA1 PRO 79 HG3 0.05 0.06 0.12 -0.04 2.03 2.22 3k2hA1 PRO 79 HD2 0.04 0.12 0.53 -0.04 3.68 4.34 3k2hA1 PRO 79 HD3 0.10 0.12 0.08 -0.04 3.65 3.90 3k2hA1 LEU 80 H 0.22 0.02 0.08 -0.55 8.37 8.14 3k2hA1 LEU 80 HA 0.03 0.16 0.53 -0.75 4.35 4.32 3k2hA1 LEU 80 HB2 0.18 -0.06 0.05 -0.04 1.64 1.77 3k2hA1 LEU 80 HB3 0.05 0.08 -0.07 -0.04 1.64 1.67 3k2hA1 LEU 80 HG 0.24 -0.06 0.02 -0.04 1.64 1.80 3k2hA1 LEU 80 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 3k2hA1 LEU 80 HD23 -0.04 0.05 0.01 -0.04 0.89 0.88 3k2hA1 LYS 81 H 0.00 0.07 0.19 -0.55 8.42 8.12 3k2hA1 LYS 81 HA 0.01 0.06 0.28 -0.75 4.32 3.92 3k2hA1 LYS 81 HB2 -0.00 0.05 0.13 -0.04 1.87 2.00 3k2hA1 LYS 81 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 3k2hA1 LYS 81 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.31 3k2hA1 LYS 81 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 3k2hA1 LYS 81 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 3k2hA1 LYS 81 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3k2hA1 LYS 81 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3k2hA1 LYS 81 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 3k2hA1 ASN 82 H 0.01 0.13 0.18 -0.55 8.53 8.30 3k2hA1 ASN 82 HA 0.01 -0.00 0.35 -0.75 4.76 4.36 3k2hA1 ASN 82 HB2 -0.01 0.20 -0.04 -0.04 2.88 2.99 3k2hA1 ASN 82 HB3 -0.00 0.03 0.20 -0.04 2.79 2.97 3k2hA1 ASN 82 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 3k2hA1 ASN 82 HD22 0.00 0.05 0.06 -0.04 7.74 7.81 3k2hA1 ARG 83 H 0.02 0.30 -0.32 -0.55 8.46 7.91 3k2hA1 ARG 83 HA 0.02 0.19 0.81 -0.75 4.34 4.61 3k2hA1 ARG 83 HB2 0.02 -0.04 -0.22 -0.04 1.90 1.62 3k2hA1 ARG 83 HB3 0.02 -0.03 -0.13 -0.04 1.80 1.61 3k2hA1 ARG 83 HG2 0.03 0.06 -0.09 -0.04 1.67 1.63 3k2hA1 ARG 83 HG3 -0.00 0.09 -0.48 -0.04 1.67 1.24 3k2hA1 ARG 83 HD2 -0.05 -0.13 -0.23 -0.04 3.22 2.77 3k2hA1 ARG 83 HD3 -0.10 -0.02 -0.48 -0.04 3.22 2.58 3k2hA1 ILE 84 H 0.01 0.73 0.32 -0.55 8.25 8.75 3k2hA1 ILE 84 HA 0.01 0.10 0.77 -0.75 4.18 4.30 3k2hA1 ILE 84 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 3k2hA1 ILE 84 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 3k2hA1 ILE 84 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.08 3k2hA1 ILE 84 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 3k2hA1 ILE 84 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 3k2hA1 ASN 85 H 0.01 0.26 0.22 -0.55 8.53 8.47 3k2hA1 ASN 85 HA -0.02 0.15 0.82 -0.75 4.76 4.95 3k2hA1 ASN 85 HB2 0.04 0.10 0.24 -0.04 2.88 3.21 3k2hA1 ASN 85 HB3 0.16 -0.05 0.01 -0.04 2.79 2.87 3k2hA1 ASN 85 HD21 0.09 0.43 -0.07 -0.04 7.03 7.43 3k2hA1 ASN 85 HD22 0.05 -0.07 -0.17 -0.04 7.74 7.52 3k2hA1 VAL 86 H -0.16 0.71 0.44 -0.55 8.24 8.68 3k2hA1 VAL 86 HA -0.01 0.22 1.10 -0.75 4.13 4.68 3k2hA1 VAL 86 HB -0.06 0.02 0.06 -0.04 2.12 2.09 3k2hA1 VAL 86 HG13 0.15 -0.04 -0.25 -0.04 0.97 0.79 3k2hA1 VAL 86 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 3k2hA1 ILE 87 H -0.02 0.70 0.31 -0.55 8.25 8.70 3k2hA1 ILE 87 HA 0.10 0.29 0.98 -0.75 4.18 4.79 3k2hA1 ILE 87 HB -0.09 0.06 0.05 -0.04 1.89 1.86 3k2hA1 ILE 87 HG12 -0.13 -0.00 -0.15 -0.04 1.49 1.17 3k2hA1 ILE 87 HG13 -0.16 -0.04 -0.42 -0.04 1.21 0.54 3k2hA1 ILE 87 HG23 -0.02 -0.04 -0.29 -0.04 0.93 0.54 3k2hA1 ILE 87 HD13 -0.77 0.00 -0.15 -0.04 0.88 -0.07 3k2hA1 LEU 88 H 0.05 0.58 0.35 -0.55 8.37 8.81 3k2hA1 LEU 88 HA 0.06 0.34 0.92 -0.75 4.35 4.93 3k2hA1 LEU 88 HB2 0.03 -0.14 0.06 -0.04 1.64 1.55 3k2hA1 LEU 88 HB3 0.04 -0.03 -0.10 -0.04 1.64 1.51 3k2hA1 LEU 88 HG 0.04 0.10 -0.23 -0.04 1.64 1.51 3k2hA1 LEU 88 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.72 3k2hA1 LEU 88 HD23 0.07 0.01 -0.33 -0.04 0.89 0.60 3k2hA1 SER 89 H 0.02 0.75 0.32 -0.55 8.46 9.00 3k2hA1 SER 89 HA -0.03 -0.08 0.61 -0.75 4.49 4.23 3k2hA1 SER 89 HB2 -0.02 0.11 -0.15 -0.04 3.95 3.84 3k2hA1 SER 89 HB3 -0.02 0.25 -0.13 -0.04 3.93 3.99 3k2hA1 ARG 90 H -0.03 0.08 0.22 -0.55 8.46 8.17 3k2hA1 ARG 90 HA -0.00 0.26 0.92 -0.75 4.34 4.76 3k2hA1 ARG 90 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 3k2hA1 ARG 90 HB3 -0.00 0.04 0.14 -0.04 1.80 1.94 3k2hA1 ARG 90 HG2 0.01 0.02 0.10 -0.04 1.67 1.76 3k2hA1 ARG 90 HG3 0.01 0.08 -0.06 -0.04 1.67 1.65 3k2hA1 ARG 90 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 3k2hA1 ARG 90 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 3k2hA1 THR 91 H -0.02 -0.08 0.05 -0.55 8.28 7.68 3k2hA1 THR 91 HA -0.01 0.29 0.93 -0.75 4.39 4.85 3k2hA1 THR 91 HB -0.02 0.06 0.11 -0.04 4.32 4.43 3k2hA1 THR 91 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 3k2hA1 VAL 92 H -0.02 0.05 -0.11 -0.55 8.24 7.61 3k2hA1 VAL 92 HA -0.02 0.17 0.70 -0.75 4.13 4.22 3k2hA1 VAL 92 HB -0.02 -0.06 -0.05 -0.04 2.12 1.95 3k2hA1 VAL 92 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 3k2hA1 VAL 92 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.68 3k2hA1 LYS 93 H -0.03 0.11 0.07 -0.55 8.42 8.02 3k2hA1 LYS 93 HA -0.04 0.20 0.68 -0.75 4.32 4.41 3k2hA1 GLU 94 H -0.03 0.08 0.07 -0.55 8.60 8.17 3k2hA1 GLU 94 HA -0.06 0.21 0.82 -0.75 4.29 4.51 3k2hA1 VAL 95 H -0.06 0.34 0.03 -0.55 8.24 8.01 3k2hA1 VAL 95 HA -0.01 0.18 0.68 -0.75 4.13 4.23 3k2hA1 VAL 95 HB -0.10 -0.01 -0.11 -0.04 2.12 1.86 3k2hA1 VAL 95 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.68 3k2hA1 VAL 95 HG23 -0.04 -0.02 -0.25 -0.04 0.95 0.59 3k2hA1 PRO 96 HA -0.00 -0.03 0.39 -0.51 4.44 4.29 3k2hA1 PRO 96 HB2 0.03 0.08 0.14 -0.04 2.28 2.49 3k2hA1 PRO 96 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3k2hA1 PRO 96 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3k2hA1 PRO 96 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 3k2hA1 PRO 96 HD2 0.03 0.12 0.13 -0.04 3.68 3.93 3k2hA1 PRO 96 HD3 0.00 0.13 0.08 -0.04 3.65 3.82 3k2hA1 GLY 97 H -0.01 0.11 0.28 -0.55 8.43 8.25 3k2hA1 GLY 97 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 3k2hA1 GLY 97 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 3k2hA1 CYS 98 H -0.04 0.44 -0.06 -0.55 8.50 8.29 3k2hA1 CYS 98 HA -0.05 0.21 0.90 -0.75 4.58 4.89 3k2hA1 CYS 98 HB2 -0.14 -0.07 -0.12 -0.04 2.97 2.60 3k2hA1 CYS 98 HB3 -0.15 0.08 -0.03 -0.04 2.97 2.82 3k2hA1 LEU 99 H -0.05 0.65 0.37 -0.55 8.37 8.80 3k2hA1 LEU 99 HA -0.14 0.14 0.90 -0.75 4.35 4.49 3k2hA1 LEU 99 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 3k2hA1 LEU 99 HB3 -0.23 -0.02 0.07 -0.04 1.64 1.41 3k2hA1 LEU 99 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 3k2hA1 LEU 99 HD13 0.07 0.01 -0.06 -0.04 0.93 0.90 3k2hA1 LEU 99 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.78 3k2hA1 VAL 100 H -0.35 0.24 0.16 -0.55 8.24 7.74 3k2hA1 VAL 100 HA -0.10 0.30 1.05 -0.75 4.13 4.63 3k2hA1 VAL 100 HB -0.14 0.14 0.07 -0.04 2.12 2.15 3k2hA1 VAL 100 HG13 -0.06 -0.04 -0.24 -0.04 0.97 0.59 3k2hA1 VAL 100 HG23 -0.10 -0.04 -0.45 -0.04 0.95 0.32 3k2hA1 TYR 101 H 0.09 0.60 0.33 -0.55 8.29 8.76 3k2hA1 TYR 101 HA -0.02 0.25 0.89 -0.75 4.56 4.93 3k2hA1 TYR 101 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.97 3k2hA1 TYR 101 HB3 -0.01 -0.16 0.14 -0.04 2.98 2.92 3k2hA1 TYR 101 HD2 -0.02 -0.04 -0.12 -0.04 7.15 6.92 3k2hA1 TYR 101 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.71 3k2hA1 GLU 102 H 0.13 0.14 0.19 -0.55 8.60 8.52 3k2hA1 GLU 102 HA 0.04 0.39 0.68 -0.75 4.29 4.64 3k2hA1 GLU 102 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 3k2hA1 GLU 102 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 3k2hA1 GLU 102 HG2 0.01 0.12 0.15 -0.04 2.34 2.58 3k2hA1 GLU 102 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 3k2hA1 ASP 103 H 0.08 0.16 0.07 -0.55 8.40 8.16 3k2hA1 ASP 103 HA 0.05 0.13 0.21 -0.75 4.63 4.27 3k2hA1 ASP 103 HB2 0.04 -0.10 0.12 -0.04 2.71 2.73 3k2hA1 ASP 103 HB3 0.04 0.21 0.16 -0.04 2.70 3.06 3k2hA1 LEU 104 H 0.07 0.20 0.08 -0.55 8.37 8.17 3k2hA1 LEU 104 HA 0.00 0.09 0.23 -0.75 4.35 3.92 3k2hA1 LEU 104 HB2 0.08 -0.03 0.06 -0.04 1.64 1.71 3k2hA1 LEU 104 HB3 0.18 0.00 0.08 -0.04 1.64 1.86 3k2hA1 LEU 104 HG 0.09 0.09 -0.21 -0.04 1.64 1.57 3k2hA1 LEU 104 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 3k2hA1 LEU 104 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 3k2hA1 SER 105 H 0.06 0.06 -0.11 -0.55 8.46 7.92 3k2hA1 SER 105 HA 0.07 0.14 0.31 -0.75 4.49 4.26 3k2hA1 SER 105 HB2 -0.12 0.23 0.08 -0.04 3.95 4.10 3k2hA1 SER 105 HB3 -0.24 0.01 0.08 -0.04 3.93 3.74 3k2hA1 THR 106 H -0.04 0.00 -0.21 -0.55 8.28 7.48 3k2hA1 THR 106 HA -0.06 0.10 0.41 -0.75 4.39 4.08 3k2hA1 THR 106 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 3k2hA1 THR 106 HG23 0.07 0.02 -0.04 -0.04 1.22 1.22 3k2hA1 ALA 107 H -0.21 0.39 -0.16 -0.55 8.40 7.86 3k2hA1 ALA 107 HA -1.78 -0.00 0.25 -0.75 4.34 2.05 3k2hA1 ALA 107 HB3 -0.30 0.01 -0.01 -0.04 1.41 1.07 3k2hA1 ILE 108 H -0.15 0.60 -0.05 -0.55 8.25 8.10 3k2hA1 ILE 108 HA -0.13 0.01 0.35 -0.75 4.18 3.66 3k2hA1 ILE 108 HB -0.02 0.03 0.10 -0.04 1.89 1.96 3k2hA1 ILE 108 HG12 -0.04 0.11 0.05 -0.04 1.49 1.58 3k2hA1 ILE 108 HG13 0.01 0.06 -0.01 -0.04 1.21 1.23 3k2hA1 ILE 108 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.87 3k2hA1 ILE 108 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.67 3k2hA1 ARG 109 H -0.08 0.49 -0.06 -0.55 8.46 8.26 3k2hA1 ARG 109 HA -0.02 0.04 0.41 -0.75 4.34 4.02 3k2hA1 ARG 109 HB2 -0.06 0.11 0.18 -0.04 1.90 2.10 3k2hA1 ARG 109 HB3 -0.03 -0.07 -0.04 -0.04 1.80 1.61 3k2hA1 ARG 109 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 3k2hA1 ARG 109 HG3 -0.02 0.06 0.00 -0.04 1.67 1.68 3k2hA1 ARG 109 HD2 -0.03 -0.07 -0.08 -0.04 3.22 3.00 3k2hA1 ARG 109 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.04 3k2hA1 ASP 110 H -0.16 0.72 -0.08 -0.55 8.40 8.33 3k2hA1 ASP 110 HA 0.00 -0.01 0.35 -0.75 4.63 4.22 3k2hA1 ASP 110 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 3k2hA1 ASP 110 HB3 -0.15 0.05 0.06 -0.04 2.70 2.63 3k2hA1 LEU 111 H -0.14 0.56 -0.13 -0.55 8.37 8.12 3k2hA1 LEU 111 HA 0.02 -0.03 0.44 -0.75 4.35 4.03 3k2hA1 LEU 111 HB2 -0.13 0.14 0.21 -0.04 1.64 1.81 3k2hA1 LEU 111 HB3 -0.24 0.02 -0.04 -0.04 1.64 1.35 3k2hA1 LEU 111 HG -0.11 -0.00 0.01 -0.04 1.64 1.49 3k2hA1 LEU 111 HD13 -0.17 -0.04 -0.16 -0.04 0.93 0.52 3k2hA1 LEU 111 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 3k2hA1 ARG 112 H 0.02 0.65 0.04 -0.55 8.46 8.62 3k2hA1 ARG 112 HA 0.20 0.10 0.43 -0.75 4.34 4.32 3k2hA1 ARG 112 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 3k2hA1 ARG 112 HB3 0.04 -0.06 0.07 -0.04 1.80 1.81 3k2hA1 ARG 112 HG2 0.18 -0.01 0.00 -0.04 1.67 1.80 3k2hA1 ARG 112 HG3 0.07 0.03 0.07 -0.04 1.67 1.79 3k2hA1 ARG 112 HD2 0.02 0.12 0.02 -0.04 3.22 3.35 3k2hA1 ARG 112 HD3 0.03 -0.07 0.02 -0.04 3.22 3.17 3k2hA1 ALA 113 H 0.02 0.45 -0.21 -0.55 8.40 8.12 3k2hA1 ALA 113 HA 0.01 0.09 0.82 -0.75 4.34 4.52 3k2hA1 ALA 113 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 3k2hA1 ASN 114 H 0.05 0.35 -0.08 -0.55 8.53 8.30 3k2hA1 ASN 114 HA 0.03 0.16 0.85 -0.75 4.76 5.05 3k2hA1 ASN 114 HB2 0.05 0.21 0.08 -0.04 2.88 3.17 3k2hA1 ASN 114 HB3 0.04 -0.10 0.04 -0.04 2.79 2.74 3k2hA1 ASN 114 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.89 3k2hA1 ASN 114 HD22 0.04 0.01 0.03 -0.04 7.74 7.77 3k2hA1 VAL 115 H 0.09 0.49 0.16 -0.55 8.24 8.43 3k2hA1 VAL 115 HA 0.06 0.17 1.01 -0.75 4.13 4.61 3k2hA1 VAL 115 HB 0.07 -0.02 0.18 -0.04 2.12 2.31 3k2hA1 VAL 115 HG13 0.05 0.01 -0.09 -0.04 0.97 0.90 3k2hA1 VAL 115 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.82 3k2hA1 PRO 116 HA -0.01 0.07 0.47 -0.51 4.44 4.47 3k2hA1 PRO 116 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 3k2hA1 PRO 116 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 3k2hA1 PRO 116 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 3k2hA1 PRO 116 HG3 0.01 0.05 0.00 -0.04 2.03 2.04 3k2hA1 PRO 116 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 3k2hA1 PRO 116 HD3 0.03 0.28 -0.08 -0.04 3.65 3.84 3k2hA1 HIS 117 H -0.17 0.29 0.27 -0.55 8.41 8.26 3k2hA1 HIS 117 HA -0.01 0.03 0.65 -0.75 4.63 4.55 3k2hA1 HIS 117 HB2 -0.01 0.00 0.02 -0.04 3.26 3.23 3k2hA1 HIS 117 HB3 -0.01 0.10 -0.42 -0.04 3.20 2.83 3k2hA1 HIS 117 HD2 -0.06 -0.13 -0.73 -0.04 6.97 6.01 3k2hA1 HIS 117 HE1 -0.03 -0.06 -0.40 -0.04 7.75 7.22 3k2hA1 ASN 118 H 0.09 0.62 0.18 -0.55 8.53 8.87 3k2hA1 ASN 118 HA -0.09 0.13 0.80 -0.75 4.76 4.84 3k2hA1 ASN 118 HB2 -0.03 -0.02 -0.08 -0.04 2.88 2.71 3k2hA1 ASN 118 HB3 0.02 -0.03 0.03 -0.04 2.79 2.78 3k2hA1 ASN 118 HD21 0.00 -0.07 -0.00 -0.04 7.03 6.92 3k2hA1 ASN 118 HD22 0.03 0.10 0.04 -0.04 7.74 7.87 3k2hA1 LYS 119 H 0.06 0.15 0.24 -0.55 8.42 8.32 3k2hA1 LYS 119 HA -0.03 0.21 0.94 -0.75 4.32 4.67 3k2hA1 LYS 119 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 3k2hA1 LYS 119 HB3 -0.27 0.05 0.03 -0.04 1.79 1.55 3k2hA1 LYS 119 HG2 -0.49 0.07 -0.00 -0.04 1.46 0.99 3k2hA1 LYS 119 HG3 -0.11 0.03 0.11 -0.04 1.46 1.45 3k2hA1 LYS 119 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.67 3k2hA1 LYS 119 HD3 0.13 0.05 -0.03 -0.04 1.68 1.79 3k2hA1 LYS 119 HE2 0.22 -0.04 -0.03 -0.04 2.99 3.10 3k2hA1 LYS 119 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 3k2hA1 ILE 120 H -0.16 0.22 0.22 -0.55 8.25 7.98 3k2hA1 ILE 120 HA -0.19 0.13 1.02 -0.75 4.18 4.39 3k2hA1 ILE 120 HB -0.09 0.05 0.17 -0.04 1.89 1.97 3k2hA1 ILE 120 HG12 -0.31 0.00 -0.09 -0.04 1.49 1.04 3k2hA1 ILE 120 HG13 0.03 -0.00 -0.12 -0.04 1.21 1.08 3k2hA1 ILE 120 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.58 3k2hA1 ILE 120 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.75 3k2hA1 PHE 121 H -0.02 0.79 0.36 -0.55 8.34 8.91 3k2hA1 PHE 121 HA 0.12 0.27 1.10 -0.75 4.62 5.35 3k2hA1 PHE 121 HB2 -0.05 0.06 0.22 -0.04 3.15 3.34 3k2hA1 PHE 121 HB3 0.09 -0.06 0.05 -0.04 3.06 3.10 3k2hA1 PHE 121 HD2 0.15 0.09 -0.02 -0.04 7.28 7.46 3k2hA1 PHE 121 HE2 0.12 0.01 -0.04 -0.04 7.38 7.43 3k2hA1 PHE 121 HZ 0.09 0.02 -0.02 -0.04 7.32 7.37 3k2hA1 ILE 122 H 0.34 0.83 0.34 -0.55 8.25 9.22 3k2hA1 ILE 122 HA 0.06 0.11 0.96 -0.75 4.18 4.55 3k2hA1 ILE 122 HB 0.27 0.00 -0.04 -0.04 1.89 2.09 3k2hA1 ILE 122 HG12 0.10 0.02 -0.37 -0.04 1.49 1.19 3k2hA1 ILE 122 HG13 0.12 -0.00 -0.24 -0.04 1.21 1.04 3k2hA1 ILE 122 HG23 0.13 -0.03 -0.14 -0.04 0.93 0.85 3k2hA1 ILE 122 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 3k2hA1 LEU 123 H -0.01 0.75 0.33 -0.55 8.37 8.89 3k2hA1 LEU 123 HA 0.34 0.40 1.21 -0.75 4.35 5.54 3k2hA1 LEU 123 HB2 0.23 0.02 0.05 -0.04 1.64 1.90 3k2hA1 LEU 123 HB3 0.28 -0.02 0.19 -0.04 1.64 2.05 3k2hA1 LEU 123 HG -0.11 -0.03 -0.12 -0.04 1.64 1.33 3k2hA1 LEU 123 HD13 0.17 0.01 -0.07 -0.04 0.93 0.99 3k2hA1 LEU 123 HD23 0.12 -0.02 -0.31 -0.04 0.89 0.64 3k2hA1 GLY 124 H -0.19 0.03 -0.03 -0.55 8.43 7.69 3k2hA1 GLY 124 HA2 -1.20 0.09 0.37 -0.51 4.01 2.75 3k2hA1 GLY 124 HA3 -0.50 0.10 0.37 -0.51 4.01 3.47 3k2hA1 GLY 125 H 0.04 -0.10 0.16 -0.55 8.43 7.97 3k2hA1 GLY 125 HA2 -0.00 0.29 0.33 -0.51 4.01 4.12 3k2hA1 GLY 125 HA3 0.12 0.04 0.38 -0.51 4.01 4.03 3k2hA1 SER 126 H 0.24 0.19 0.15 -0.55 8.46 8.49 3k2hA1 SER 126 HA 0.34 0.16 0.33 -0.75 4.49 4.56 3k2hA1 SER 126 HB2 0.11 -0.07 0.19 -0.04 3.95 4.13 3k2hA1 SER 126 HB3 0.05 0.11 0.07 -0.04 3.93 4.12 3k2hA1 PHE 127 H 0.48 0.06 -0.02 -0.55 8.34 8.31 3k2hA1 PHE 127 HA 0.04 0.14 0.42 -0.75 4.62 4.46 3k2hA1 PHE 127 HB2 0.02 -0.12 0.05 -0.04 3.15 3.06 3k2hA1 PHE 127 HB3 0.03 0.09 -0.01 -0.04 3.06 3.12 3k2hA1 PHE 127 HD2 0.04 -0.07 0.07 -0.04 7.28 7.27 3k2hA1 PHE 127 HE2 0.04 0.04 0.04 -0.04 7.38 7.45 3k2hA1 PHE 127 HZ 0.03 0.06 0.03 -0.04 7.32 7.41 3k2hA1 LEU 128 H 0.14 0.04 -0.36 -0.55 8.37 7.64 3k2hA1 LEU 128 HA 0.08 0.08 0.39 -0.75 4.35 4.14 3k2hA1 LEU 128 HB2 0.03 -0.08 -0.11 -0.04 1.64 1.44 3k2hA1 LEU 128 HB3 -0.11 0.05 -0.09 -0.04 1.64 1.46 3k2hA1 LEU 128 HG -0.03 0.04 -0.23 -0.04 1.64 1.38 3k2hA1 LEU 128 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.86 3k2hA1 LEU 128 HD23 -0.02 0.04 -0.26 -0.04 0.89 0.62 3k2hA1 TYR 129 H -0.03 0.52 0.05 -0.55 8.29 8.27 3k2hA1 TYR 129 HA 0.06 0.06 0.36 -0.75 4.56 4.29 3k2hA1 TYR 129 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 3k2hA1 TYR 129 HB3 -0.20 0.04 -0.03 -0.04 2.98 2.76 3k2hA1 TYR 129 HD2 0.25 -0.03 -0.16 -0.04 7.15 7.17 3k2hA1 TYR 129 HE2 0.27 0.12 -0.11 -0.04 6.85 7.09 3k2hA1 LYS 130 H 0.09 0.74 -0.12 -0.55 8.42 8.57 3k2hA1 LYS 130 HA -0.06 0.03 0.46 -0.75 4.32 4.00 3k2hA1 LYS 130 HB2 -0.04 0.02 0.13 -0.04 1.87 1.95 3k2hA1 LYS 130 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 3k2hA1 LYS 130 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.34 3k2hA1 LYS 130 HG3 -0.03 -0.00 -0.15 -0.04 1.46 1.24 3k2hA1 LYS 130 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.63 3k2hA1 LYS 130 HD3 -0.07 0.00 0.05 -0.04 1.68 1.62 3k2hA1 LYS 130 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.89 3k2hA1 LYS 130 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 3k2hA1 GLU 131 H 0.05 0.49 -0.08 -0.55 8.60 8.51 3k2hA1 GLU 131 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3k2hA1 GLU 131 HB2 0.08 -0.02 0.13 -0.04 2.09 2.23 3k2hA1 GLU 131 HB3 0.06 0.05 0.17 -0.04 1.99 2.22 3k2hA1 GLU 131 HG2 -0.04 0.06 -0.27 -0.04 2.34 2.04 3k2hA1 GLU 131 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 3k2hA1 VAL 132 H 0.03 0.50 -0.31 -0.55 8.24 7.91 3k2hA1 VAL 132 HA -0.07 0.03 0.29 -0.75 4.13 3.63 3k2hA1 VAL 132 HB 0.09 0.11 0.12 -0.04 2.12 2.40 3k2hA1 VAL 132 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 3k2hA1 VAL 132 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 3k2hA1 LEU 133 H -0.01 0.56 -0.10 -0.55 8.37 8.27 3k2hA1 LEU 133 HA 0.04 0.01 0.56 -0.75 4.35 4.21 3k2hA1 LEU 133 HB2 -0.09 0.04 0.17 -0.04 1.64 1.73 3k2hA1 LEU 133 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.55 3k2hA1 LEU 133 HG -0.06 0.01 0.00 -0.04 1.64 1.55 3k2hA1 LEU 133 HD13 -0.42 0.01 -0.14 -0.04 0.93 0.33 3k2hA1 LEU 133 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 3k2hA1 ASP 134 H -0.04 0.76 0.11 -0.55 8.40 8.68 3k2hA1 ASP 134 HA -0.01 -0.00 0.41 -0.75 4.63 4.26 3k2hA1 ASP 134 HB2 -0.02 0.12 0.11 -0.04 2.71 2.88 3k2hA1 ASP 134 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 3k2hA1 ASN 135 H -0.09 0.32 -0.54 -0.55 8.53 7.67 3k2hA1 ASN 135 HA -0.06 0.18 0.86 -0.75 4.76 4.98 3k2hA1 ASN 135 HB2 -0.45 0.14 0.07 -0.04 2.88 2.61 3k2hA1 ASN 135 HB3 -0.43 -0.05 0.13 -0.04 2.79 2.40 3k2hA1 ASN 135 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.90 3k2hA1 ASN 135 HD22 -0.23 0.33 0.08 -0.04 7.74 7.87 3k2hA1 GLY 136 H -0.01 0.52 -0.29 -0.55 8.43 8.10 3k2hA1 GLY 136 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 3k2hA1 GLY 136 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 3k2hA1 LEU 137 H -0.03 0.56 -0.07 -0.55 8.37 8.27 3k2hA1 LEU 137 HA -0.00 0.06 0.49 -0.75 4.35 4.14 3k2hA1 LEU 137 HB2 -0.04 -0.07 0.06 -0.04 1.64 1.55 3k2hA1 LEU 137 HB3 -0.02 0.24 0.20 -0.04 1.64 2.01 3k2hA1 LEU 137 HG -0.26 -0.01 -0.10 -0.04 1.64 1.23 3k2hA1 LEU 137 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.45 3k2hA1 LEU 137 HD23 -0.15 0.01 -0.20 -0.04 0.89 0.51 3k2hA1 CYS 138 H 0.12 0.13 -0.29 -0.55 8.50 7.92 3k2hA1 CYS 138 HA 0.13 0.36 1.05 -0.75 4.58 5.37 3k2hA1 CYS 138 HB2 0.12 -0.04 -0.11 -0.04 2.97 2.90 3k2hA1 CYS 138 HB3 0.21 -0.05 -0.01 -0.04 2.97 3.08 3k2hA1 ASP 139 H 0.16 0.28 0.19 -0.55 8.40 8.48 3k2hA1 ASP 139 HA 0.12 0.17 1.00 -0.75 4.63 5.16 3k2hA1 ASP 139 HB2 0.09 0.06 0.07 -0.04 2.71 2.89 3k2hA1 ASP 139 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 3k2hA1 LYS 140 H 0.23 0.22 0.13 -0.55 8.42 8.45 3k2hA1 LYS 140 HA 0.20 0.30 0.95 -0.75 4.32 5.02 3k2hA1 LYS 140 HB2 0.14 0.02 -0.26 -0.04 1.87 1.73 3k2hA1 LYS 140 HB3 0.20 -0.03 0.01 -0.04 1.79 1.93 3k2hA1 LYS 140 HG2 -0.06 -0.02 -0.17 -0.04 1.46 1.17 3k2hA1 LYS 140 HG3 -0.03 0.08 0.07 -0.04 1.46 1.54 3k2hA1 LYS 140 HD2 0.13 -0.00 -0.06 -0.04 1.69 1.72 3k2hA1 LYS 140 HD3 0.31 0.02 -0.07 -0.04 1.68 1.90 3k2hA1 LYS 140 HE2 -0.12 -0.02 -0.06 -0.04 2.99 2.75 3k2hA1 LYS 140 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 3k2hA1 ILE 141 H 0.04 0.73 0.34 -0.55 8.25 8.82 3k2hA1 ILE 141 HA 0.06 0.24 1.04 -0.75 4.18 4.76 3k2hA1 ILE 141 HB -0.04 -0.12 0.06 -0.04 1.89 1.75 3k2hA1 ILE 141 HG12 -0.12 0.05 -0.21 -0.04 1.49 1.17 3k2hA1 ILE 141 HG13 -0.28 -0.06 -0.41 -0.04 1.21 0.43 3k2hA1 ILE 141 HG23 -0.09 -0.00 -0.23 -0.04 0.93 0.57 3k2hA1 ILE 141 HD13 -0.63 0.00 -0.15 -0.04 0.88 0.07 3k2hA1 TYR 142 H 0.00 0.87 0.33 -0.55 8.29 8.95 3k2hA1 TYR 142 HA -0.05 0.22 1.03 -0.75 4.56 5.01 3k2hA1 TYR 142 HB2 -1.70 0.04 0.33 -0.04 3.06 1.69 3k2hA1 TYR 142 HB3 -0.39 -0.04 0.08 -0.04 2.98 2.59 3k2hA1 TYR 142 HD2 -0.15 0.03 -0.06 -0.04 7.15 6.93 3k2hA1 TYR 142 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.79 3k2hA1 LEU 143 H 0.09 0.76 0.28 -0.55 8.37 8.96 3k2hA1 LEU 143 HA -0.01 0.32 1.04 -0.75 4.35 4.94 3k2hA1 LEU 143 HB2 -0.05 -0.05 -0.30 -0.04 1.64 1.20 3k2hA1 LEU 143 HB3 0.14 -0.03 -0.02 -0.04 1.64 1.69 3k2hA1 LEU 143 HG -0.22 0.05 -0.13 -0.04 1.64 1.29 3k2hA1 LEU 143 HD13 -0.39 -0.01 -0.17 -0.04 0.93 0.33 3k2hA1 LEU 143 HD23 0.00 -0.02 -0.45 -0.04 0.89 0.38 3k2hA1 THR 144 H 0.04 0.59 0.41 -0.55 8.28 8.77 3k2hA1 THR 144 HA -0.07 0.20 0.97 -0.75 4.39 4.73 3k2hA1 THR 144 HB -0.02 -0.14 0.32 -0.04 4.32 4.44 3k2hA1 THR 144 HG23 -0.25 -0.00 -0.11 -0.04 1.22 0.82 3k2hA1 ARG 145 H -0.12 0.43 0.27 -0.55 8.46 8.50 3k2hA1 ARG 145 HA -0.08 0.19 0.74 -0.75 4.34 4.44 3k2hA1 ARG 145 HB2 -0.06 -0.14 0.14 -0.04 1.90 1.81 3k2hA1 ARG 145 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.77 3k2hA1 ARG 145 HG2 0.02 0.01 -0.17 -0.04 1.67 1.48 3k2hA1 ARG 145 HG3 -0.02 0.02 -0.08 -0.04 1.67 1.55 3k2hA1 ARG 145 HD2 0.05 0.03 -0.06 -0.04 3.22 3.20 3k2hA1 ARG 145 HD3 0.04 -0.00 -0.08 -0.04 3.22 3.13 3k2hA1 LEU 146 H -0.18 0.77 0.36 -0.55 8.37 8.77 3k2hA1 LEU 146 HA -0.10 0.25 1.18 -0.75 4.35 4.92 3k2hA1 LEU 146 HB2 -0.40 0.04 0.13 -0.04 1.64 1.37 3k2hA1 LEU 146 HB3 -0.18 -0.08 0.06 -0.04 1.64 1.40 3k2hA1 LEU 146 HG -0.45 0.01 -0.09 -0.04 1.64 1.06 3k2hA1 LEU 146 HD13 -0.60 -0.01 -0.35 -0.04 0.93 -0.07 3k2hA1 LEU 146 HD23 -1.64 -0.01 -0.13 -0.04 0.89 -0.93 3k2hA1 ASN 147 H -0.02 0.64 0.30 -0.55 8.53 8.90 3k2hA1 ASN 147 HA -0.05 0.11 0.40 -0.75 4.76 4.47 3k2hA1 ASN 147 HB2 0.00 -0.03 0.18 -0.04 2.88 3.00 3k2hA1 ASN 147 HB3 -0.01 0.01 0.23 -0.04 2.79 2.99 3k2hA1 ASN 147 HD21 0.06 0.40 -0.02 -0.04 7.03 7.43 3k2hA1 ASN 147 HD22 0.06 0.30 0.04 -0.04 7.74 8.09 3k2hA1 LYS 148 H -0.01 0.18 -0.54 -0.55 8.42 7.49 3k2hA1 LYS 148 HA -0.07 0.17 0.93 -0.75 4.32 4.59 3k2hA1 LYS 148 HB2 -0.00 -0.06 -0.09 -0.04 1.87 1.67 3k2hA1 LYS 148 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.68 3k2hA1 LYS 148 HG2 -0.36 0.20 0.06 -0.04 1.46 1.32 3k2hA1 LYS 148 HG3 -0.12 -0.04 0.12 -0.04 1.46 1.38 3k2hA1 LYS 148 HD2 0.04 0.06 0.11 -0.04 1.69 1.86 3k2hA1 LYS 148 HD3 -0.33 -0.03 -0.01 -0.04 1.68 1.26 3k2hA1 LYS 148 HE2 -0.19 -0.01 0.06 -0.04 2.99 2.81 3k2hA1 LYS 148 HE3 -0.11 -0.06 0.07 -0.04 2.99 2.85 3k2hA1 GLU 149 H -0.11 0.19 0.16 -0.55 8.60 8.29 3k2hA1 GLU 149 HA 0.02 -0.16 0.74 -0.75 4.29 4.14 3k2hA1 GLU 149 HB2 -0.07 0.04 0.09 -0.04 2.09 2.10 3k2hA1 GLU 149 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 3k2hA1 GLU 149 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.10 3k2hA1 GLU 149 HG3 -0.04 0.03 0.01 -0.04 2.34 2.29 3k2hA1 TYR 150 H 0.17 0.08 0.15 -0.55 8.29 8.14 3k2hA1 TYR 150 HA 0.04 0.24 0.75 -0.75 4.56 4.84 3k2hA1 TYR 150 HB2 0.28 -0.13 -0.05 -0.04 3.06 3.12 3k2hA1 TYR 150 HB3 0.13 0.20 -0.09 -0.04 2.98 3.18 3k2hA1 TYR 150 HD2 0.12 0.03 -0.11 -0.04 7.15 7.15 3k2hA1 TYR 150 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.79 3k2hA1 PRO 151 HA -0.06 0.05 0.60 -0.51 4.44 4.51 3k2hA1 PRO 151 HB2 -0.46 0.02 -0.00 -0.04 2.28 1.80 3k2hA1 PRO 151 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 3k2hA1 PRO 151 HG2 -0.05 0.05 0.07 -0.04 2.03 2.07 3k2hA1 PRO 151 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 3k2hA1 PRO 151 HD2 0.13 0.19 0.20 -0.04 3.68 4.15 3k2hA1 PRO 151 HD3 0.01 0.15 0.16 -0.04 3.65 3.92 3k2hA1 GLY 152 H -0.07 0.30 0.28 -0.55 8.43 8.39 3k2hA1 GLY 152 HA2 0.03 -0.03 0.50 -0.51 4.01 4.00 3k2hA1 GLY 152 HA3 -0.08 0.10 0.42 -0.51 4.01 3.94 3k2hA1 ASP 153 H 0.08 0.42 0.45 -0.55 8.40 8.80 3k2hA1 ASP 153 HA 0.22 0.23 0.90 -0.75 4.63 5.22 3k2hA1 ASP 153 HB2 0.13 0.02 0.14 -0.04 2.71 2.96 3k2hA1 ASP 153 HB3 0.15 0.06 -0.03 -0.04 2.70 2.84 3k2hA1 THR 154 H -0.01 0.32 0.31 -0.55 8.28 8.35 3k2hA1 THR 154 HA 0.21 0.16 0.83 -0.75 4.39 4.83 3k2hA1 THR 154 HB 0.08 -0.07 0.15 -0.04 4.32 4.45 3k2hA1 THR 154 HG23 0.18 0.02 0.03 -0.04 1.22 1.41 3k2hA1 TYR 155 H 0.32 0.19 0.16 -0.55 8.29 8.41 3k2hA1 TYR 155 HA 0.15 0.20 1.00 -0.75 4.56 5.16 3k2hA1 TYR 155 HB2 0.05 -0.07 -0.06 -0.04 3.06 2.93 3k2hA1 TYR 155 HB3 0.08 0.21 -0.10 -0.04 2.98 3.13 3k2hA1 TYR 155 HD2 0.07 -0.01 -0.26 -0.04 7.15 6.91 3k2hA1 TYR 155 HE2 0.05 0.05 -0.11 -0.04 6.85 6.80 3k2hA1 PHE 156 H 0.33 0.68 0.22 -0.55 8.34 9.02 3k2hA1 PHE 156 HA 0.08 0.00 0.72 -0.75 4.62 4.67 3k2hA1 PHE 156 HB2 0.01 -0.04 0.02 -0.04 3.15 3.10 3k2hA1 PHE 156 HB3 0.00 0.04 0.04 -0.04 3.06 3.10 3k2hA1 PHE 156 HD2 -0.34 -0.03 -0.12 -0.04 7.28 6.76 3k2hA1 PHE 156 HE2 -0.84 -0.04 -0.13 -0.04 7.38 6.32 3k2hA1 PHE 156 HZ -0.32 -0.03 -0.13 -0.04 7.32 6.80 3k2hA1 PRO 157 HA -0.09 0.01 0.31 -0.51 4.44 4.16 3k2hA1 PRO 157 HB2 -0.33 0.15 -0.11 -0.04 2.28 1.94 3k2hA1 PRO 157 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.90 3k2hA1 PRO 157 HG2 -0.26 0.01 -0.17 -0.04 2.03 1.57 3k2hA1 PRO 157 HG3 -0.12 0.00 0.05 -0.04 2.03 1.92 3k2hA1 PRO 157 HD2 -1.14 0.07 0.08 -0.04 3.68 2.66 3k2hA1 PRO 157 HD3 -0.11 0.14 0.26 -0.04 3.65 3.89 3k2hA1 ASP 158 H -0.07 0.03 0.10 -0.55 8.40 7.92 3k2hA1 ASP 158 HA -0.00 0.09 0.48 -0.75 4.63 4.45 3k2hA1 ASP 158 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.59 3k2hA1 ASP 158 HB3 0.00 0.07 -0.05 -0.04 2.70 2.68 3k2hA1 ILE 159 H -0.03 0.13 0.08 -0.55 8.25 7.88 3k2hA1 ILE 159 HA -0.17 0.14 0.60 -0.75 4.18 4.00 3k2hA1 ILE 159 HB -0.17 -0.02 0.07 -0.04 1.89 1.72 3k2hA1 ILE 159 HG12 -0.28 0.00 -0.11 -0.04 1.49 1.06 3k2hA1 ILE 159 HG13 -0.03 0.07 -0.12 -0.04 1.21 1.09 3k2hA1 ILE 159 HG23 -0.41 0.03 -0.18 -0.04 0.93 0.33 3k2hA1 ILE 159 HD13 -0.88 -0.01 -0.11 -0.04 0.88 -0.16 3k2hA1 PRO 160 HA 0.07 0.07 0.36 -0.51 4.44 4.42 3k2hA1 PRO 160 HB2 0.25 -0.09 0.03 -0.04 2.28 2.43 3k2hA1 PRO 160 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 3k2hA1 PRO 160 HG2 0.15 0.10 0.06 -0.04 2.03 2.30 3k2hA1 PRO 160 HG3 0.04 0.08 0.02 -0.04 2.03 2.14 3k2hA1 PRO 160 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 3k2hA1 PRO 160 HD3 -0.06 0.36 0.26 -0.04 3.65 4.17 3k2hA1 ASP 161 H 0.07 0.14 0.16 -0.55 8.40 8.22 3k2hA1 ASP 161 HA 0.11 0.00 0.45 -0.75 4.63 4.44 3k2hA1 ASP 161 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 3k2hA1 ASP 161 HB3 0.05 0.00 0.18 -0.04 2.70 2.89 3k2hA1 THR 162 H 0.08 0.01 -0.58 -0.55 8.28 7.24 3k2hA1 THR 162 HA -0.03 0.15 0.69 -0.75 4.39 4.44 3k2hA1 THR 162 HB -0.18 -0.05 0.11 -0.04 4.32 4.16 3k2hA1 THR 162 HG23 -0.02 0.00 0.00 -0.04 1.22 1.16 3k2hA1 PHE 163 H 0.28 0.42 -0.16 -0.55 8.34 8.32 3k2hA1 PHE 163 HA 0.07 0.16 0.87 -0.75 4.62 4.97 3k2hA1 PHE 163 HB2 0.09 0.17 -0.04 -0.04 3.15 3.32 3k2hA1 PHE 163 HB3 0.24 -0.03 -0.17 -0.04 3.06 3.07 3k2hA1 PHE 163 HD2 0.06 0.00 -0.36 -0.04 7.28 6.94 3k2hA1 PHE 163 HE2 0.02 -0.04 -0.36 -0.04 7.38 6.97 3k2hA1 PHE 163 HZ 0.02 0.28 -0.15 -0.04 7.32 7.44 3k2hA1 GLU 164 H 0.24 0.57 0.30 -0.55 8.60 9.16 3k2hA1 GLU 164 HA 0.16 0.13 0.52 -0.75 4.29 4.35 3k2hA1 GLU 164 HB2 0.04 -0.00 0.12 -0.04 2.09 2.20 3k2hA1 GLU 164 HB3 0.07 0.04 -0.12 -0.04 1.99 1.93 3k2hA1 GLU 164 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.29 3k2hA1 GLU 164 HG3 0.02 0.11 -0.40 -0.04 2.34 2.03 3k2hA1 ILE 165 H -0.09 0.15 0.13 -0.55 8.25 7.89 3k2hA1 ILE 165 HA -0.38 0.19 0.80 -0.75 4.18 4.04 3k2hA1 ILE 165 HB -0.18 -0.00 0.15 -0.04 1.89 1.81 3k2hA1 ILE 165 HG12 -1.18 0.01 -0.07 -0.04 1.49 0.21 3k2hA1 ILE 165 HG13 -0.97 -0.08 -0.05 -0.04 1.21 0.07 3k2hA1 ILE 165 HG23 -0.15 0.01 -0.05 -0.04 0.93 0.70 3k2hA1 ILE 165 HD13 -0.24 0.01 -0.04 -0.04 0.88 0.57 3k2hA1 THR 166 H -0.10 0.60 0.49 -0.55 8.28 8.72 3k2hA1 THR 166 HA -0.04 0.42 1.05 -0.75 4.39 5.07 3k2hA1 THR 166 HB -0.02 -0.05 0.23 -0.04 4.32 4.44 3k2hA1 THR 166 HG23 0.00 0.05 -0.06 -0.04 1.22 1.18 3k2hA1 ALA 167 H -0.07 0.26 0.34 -0.55 8.40 8.38 3k2hA1 ALA 167 HA -0.02 0.19 0.84 -0.75 4.34 4.59 3k2hA1 ALA 167 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 3k2hA1 ILE 168 H 0.05 0.69 0.32 -0.55 8.25 8.76 3k2hA1 ILE 168 HA 0.06 0.23 1.05 -0.75 4.18 4.77 3k2hA1 ILE 168 HB 0.29 -0.12 0.14 -0.04 1.89 2.15 3k2hA1 ILE 168 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 3k2hA1 ILE 168 HG13 0.06 -0.13 -0.58 -0.04 1.21 0.52 3k2hA1 ILE 168 HG23 0.10 0.09 -0.08 -0.04 0.93 1.00 3k2hA1 ILE 168 HD13 0.12 0.02 -0.06 -0.04 0.88 0.91 3k2hA1 SER 169 H 0.11 0.66 0.32 -0.55 8.46 9.00 3k2hA1 SER 169 HA 0.16 0.06 0.42 -0.75 4.49 4.37 3k2hA1 SER 169 HB2 0.46 0.04 0.17 -0.04 3.95 4.58 3k2hA1 SER 169 HB3 0.38 0.00 0.18 -0.04 3.93 4.46 3k2hA1 PRO 170 HA -0.26 0.03 0.68 -0.51 4.44 4.38 3k2hA1 PRO 170 HB2 -0.70 0.07 -0.04 -0.04 2.28 1.57 3k2hA1 PRO 170 HB3 -0.23 0.02 0.20 -0.04 2.02 1.97 3k2hA1 PRO 170 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3k2hA1 PRO 170 HG3 -0.01 0.13 0.13 -0.04 2.03 2.24 3k2hA1 PRO 170 HD2 0.29 0.06 0.18 -0.04 3.68 4.17 3k2hA1 PRO 170 HD3 0.14 0.08 0.19 -0.04 3.65 4.02 3k2hA1 THR 171 H -0.50 -0.02 0.22 -0.55 8.28 7.43 3k2hA1 THR 171 HA -0.44 0.15 0.73 -0.75 4.39 4.08 3k2hA1 THR 171 HB -0.17 -0.03 0.10 -0.04 4.32 4.17 3k2hA1 THR 171 HG23 -0.13 0.09 0.01 -0.04 1.22 1.16 3k2hA1 PHE 172 H -0.51 0.83 0.51 -0.55 8.34 8.62 3k2hA1 PHE 172 HA -0.22 0.16 0.90 -0.75 4.62 4.71 3k2hA1 PHE 172 HB2 -1.33 -0.02 0.05 -0.04 3.15 1.81 3k2hA1 PHE 172 HB3 -0.30 -0.05 0.12 -0.04 3.06 2.79 3k2hA1 PHE 172 HD2 -0.20 -0.01 0.01 -0.04 7.28 7.04 3k2hA1 PHE 172 HE2 0.16 -0.04 -0.01 -0.04 7.38 7.45 3k2hA1 PHE 172 HZ 0.17 -0.02 -0.02 -0.04 7.32 7.40 3k2hA1 SER 173 H 0.05 0.22 0.30 -0.55 8.46 8.49 3k2hA1 SER 173 HA 0.02 0.03 0.64 -0.75 4.49 4.43 3k2hA1 SER 173 HB2 -0.02 0.12 0.14 -0.04 3.95 4.15 3k2hA1 SER 173 HB3 -0.03 0.00 0.13 -0.04 3.93 3.98 3k2hA1 THR 174 H -0.06 0.40 0.29 -0.55 8.28 8.37 3k2hA1 THR 174 HA -0.06 0.23 0.85 -0.75 4.39 4.66 3k2hA1 THR 174 HB -0.48 -0.04 0.23 -0.04 4.32 3.99 3k2hA1 THR 174 HG23 -0.19 0.03 0.03 -0.04 1.22 1.04 3k2hA1 ASP 175 H -0.05 0.15 0.14 -0.55 8.40 8.10 3k2hA1 ASP 175 HA 0.01 0.18 0.56 -0.75 4.63 4.63 3k2hA1 ASP 175 HB2 0.05 0.07 0.12 -0.04 2.71 2.90 3k2hA1 ASP 175 HB3 0.10 -0.04 0.15 -0.04 2.70 2.87 3k2hA1 PHE 176 H -0.49 -0.10 -0.37 -0.55 8.34 6.83 3k2hA1 PHE 176 HA 0.05 0.27 0.95 -0.75 4.62 5.14 3k2hA1 PHE 176 HB2 0.12 0.03 0.08 -0.04 3.15 3.34 3k2hA1 PHE 176 HB3 0.07 0.03 -0.11 -0.04 3.06 3.01 3k2hA1 PHE 176 HD2 0.12 -0.01 -0.17 -0.04 7.28 7.18 3k2hA1 PHE 176 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 3k2hA1 PHE 176 HZ 0.03 0.13 -0.34 -0.04 7.32 7.10 3k2hA1 VAL 177 H -0.28 0.16 -0.02 -0.55 8.24 7.55 3k2hA1 VAL 177 HA 0.05 0.10 0.52 -0.75 4.13 4.05 3k2hA1 VAL 177 HB 0.32 0.16 -0.26 -0.04 2.12 2.29 3k2hA1 VAL 177 HG13 -0.17 -0.03 -0.19 -0.04 0.97 0.54 3k2hA1 VAL 177 HG23 0.06 0.08 0.04 -0.04 0.95 1.09 3k2hA1 SER 178 H 0.02 0.12 0.15 -0.55 8.46 8.21 3k2hA1 SER 178 HA -0.00 0.00 1.01 -0.75 4.49 4.74 3k2hA1 SER 178 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 3k2hA1 SER 178 HB3 0.02 0.00 0.15 -0.04 3.93 4.06 3k2hA1 TYR 179 H -0.25 0.74 0.38 -0.55 8.29 8.62 3k2hA1 TYR 179 HA -0.16 0.21 0.83 -0.75 4.56 4.68 3k2hA1 TYR 179 HB2 -0.31 0.14 0.06 -0.04 3.06 2.91 3k2hA1 TYR 179 HB3 -0.23 -0.07 -0.25 -0.04 2.98 2.39 3k2hA1 TYR 179 HD2 -0.43 0.05 -0.33 -0.04 7.15 6.40 3k2hA1 TYR 179 HE2 -0.32 -0.02 -0.24 -0.04 6.85 6.22 3k2hA1 ASP 180 H -0.15 0.40 0.36 -0.55 8.40 8.46 3k2hA1 ASP 180 HA -0.47 0.17 0.47 -0.75 4.63 4.04 3k2hA1 ASP 180 HB2 -0.18 0.02 0.07 -0.04 2.71 2.57 3k2hA1 ASP 180 HB3 -0.28 -0.03 -0.01 -0.04 2.70 2.34 3k2hA1 PHE 181 H -0.16 0.20 0.20 -0.55 8.34 8.02 3k2hA1 PHE 181 HA -0.18 0.22 1.00 -0.75 4.62 4.91 3k2hA1 PHE 181 HB2 -0.15 -0.04 0.03 -0.04 3.15 2.95 3k2hA1 PHE 181 HB3 -0.59 0.07 -0.01 -0.04 3.06 2.49 3k2hA1 PHE 181 HD2 -0.48 0.02 -0.02 -0.04 7.28 6.75 3k2hA1 PHE 181 HE2 -0.36 -0.01 -0.08 -0.04 7.38 6.89 3k2hA1 PHE 181 HZ -1.06 -0.05 -0.24 -0.04 7.32 5.93 3k2hA1 VAL 182 H 0.08 0.68 0.38 -0.55 8.24 8.83 3k2hA1 VAL 182 HA 0.03 0.26 1.03 -0.75 4.13 4.70 3k2hA1 VAL 182 HB -0.14 0.06 0.19 -0.04 2.12 2.19 3k2hA1 VAL 182 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 3k2hA1 VAL 182 HG23 0.02 0.03 -0.09 -0.04 0.95 0.88 3k2hA1 ILE 183 H -0.07 0.42 0.38 -0.55 8.25 8.43 3k2hA1 ILE 183 HA -0.19 0.45 1.12 -0.75 4.18 4.80 3k2hA1 ILE 183 HB -0.11 -0.13 0.15 -0.04 1.89 1.76 3k2hA1 ILE 183 HG12 -0.62 0.07 -0.02 -0.04 1.49 0.88 3k2hA1 ILE 183 HG13 -0.04 -0.10 -0.25 -0.04 1.21 0.78 3k2hA1 ILE 183 HG23 -0.30 0.01 -0.13 -0.04 0.93 0.47 3k2hA1 ILE 183 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.74 3k2hA1 TYR 184 H 0.17 0.52 0.31 -0.55 8.29 8.74 3k2hA1 TYR 184 HA 0.03 0.30 0.93 -0.75 4.56 5.07 3k2hA1 TYR 184 HB2 -0.10 -0.09 0.04 -0.04 3.06 2.87 3k2hA1 TYR 184 HB3 0.13 0.00 -0.14 -0.04 2.98 2.93 3k2hA1 TYR 184 HD2 0.01 0.01 -0.25 -0.04 7.15 6.88 3k2hA1 TYR 184 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.68 3k2hA1 GLU 185 H 0.19 0.65 0.29 -0.55 8.60 9.19 3k2hA1 GLU 185 HA 0.27 0.25 0.88 -0.75 4.29 4.94 3k2hA1 GLU 185 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 3k2hA1 GLU 185 HB3 0.06 0.09 0.07 -0.04 1.99 2.17 3k2hA1 GLU 185 HG2 0.06 0.06 0.06 -0.04 2.34 2.48 3k2hA1 GLU 185 HG3 0.02 -0.12 -0.35 -0.04 2.34 1.86 3k2hA1 ARG 186 H 0.04 0.58 0.19 -0.55 8.46 8.72 3k2hA1 ARG 186 HA -0.61 0.00 0.53 -0.75 4.34 3.50 3k2hA1 ARG 186 HB2 -0.15 0.00 0.25 -0.04 1.90 1.96 3k2hA1 ARG 186 HB3 -0.20 0.00 0.01 -0.04 1.80 1.57 3k2hA1 ARG 186 HG2 -0.71 -0.05 -0.01 -0.04 1.67 0.86 3k2hA1 ARG 186 HG3 -1.09 0.07 0.04 -0.04 1.67 0.65 3k2hA1 ARG 186 HD2 -0.18 0.00 0.02 -0.04 3.22 3.02 3k2hA1 ARG 186 HD3 -0.10 0.01 0.02 -0.04 3.22 3.10 3k2hA1 LYS 187 H -0.14 0.80 0.43 -0.55 8.42 8.95 3k2hA1 LYS 187 HA -0.02 0.07 0.36 -0.75 4.32 3.98 3k2hA1 LYS 187 HB2 -0.05 -0.02 0.19 -0.04 1.87 1.95 3k2hA1 LYS 187 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.71 3k2hA1 LYS 187 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 3k2hA1 LYS 187 HG3 0.00 0.04 -0.14 -0.04 1.46 1.33 3k2hA1 LYS 187 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 3k2hA1 LYS 187 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3k2hA1 LYS 187 HE2 0.03 -0.06 -0.06 -0.04 2.99 2.85 3k2hA1 LYS 187 HE3 0.06 0.08 -0.37 -0.04 2.99 2.72 3k2hA1 ASP 188 H -0.09 0.09 -0.07 -0.55 8.40 7.78 3k2hA1 ASP 188 HA -0.03 0.12 0.29 -0.75 4.63 4.26 3k2hA1 ASP 188 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 3k2hA1 ASP 188 HB3 -0.05 -0.03 0.10 -0.04 2.70 2.69 3k2hA1 CYS 189 H -0.05 0.16 -0.61 -0.55 8.50 7.45 3k2hA1 CYS 189 HA -0.01 0.21 0.78 -0.75 4.58 4.81 3k2hA1 CYS 189 HB2 -0.01 0.01 0.15 -0.04 2.97 3.09 3k2hA1 CYS 189 HB3 -0.02 -0.03 -0.17 -0.04 2.97 2.71 3k2hA1 LYS 190 H -0.02 0.22 -0.09 -0.55 8.42 7.98 3k2hA1 LYS 190 HA 0.01 0.05 0.17 -0.75 4.32 3.80 3k2hA1 PRO 196 HA 0.01 -0.04 0.24 -0.51 4.44 4.14 3k2hA1 PRO 196 HB2 0.00 0.01 -0.07 -0.04 2.28 2.18 3k2hA1 PRO 196 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.02 3k2hA1 PRO 196 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 3k2hA1 PRO 196 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 3k2hA1 PRO 196 HD2 0.02 -0.04 0.06 -0.04 3.68 3.68 3k2hA1 PRO 196 HD3 0.01 0.02 0.04 -0.04 3.65 3.68 3k2hA1 PRO 197 HA 0.06 0.08 0.46 -0.51 4.44 4.54 3k2hA1 PRO 197 HB2 0.03 -0.13 0.05 -0.04 2.28 2.18 3k2hA1 PRO 197 HB3 0.04 0.04 0.14 -0.04 2.02 2.21 3k2hA1 PRO 197 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 3k2hA1 PRO 197 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3k2hA1 PRO 197 HD2 0.01 0.10 0.17 -0.04 3.68 3.91 3k2hA1 PRO 197 HD3 0.01 0.17 0.16 -0.04 3.65 3.96 3k2hA1 PHE 198 H 0.20 0.15 0.21 -0.55 8.34 8.34 3k2hA1 PHE 198 HA -0.00 0.18 0.44 -0.75 4.62 4.48 3k2hA1 PHE 198 HB2 -0.00 0.07 0.17 -0.04 3.15 3.35 3k2hA1 PHE 198 HB3 -0.00 -0.04 0.14 -0.04 3.06 3.12 3k2hA1 PHE 198 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.25 3k2hA1 PHE 198 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 3k2hA1 PHE 198 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 3k2hA1 ASP 199 H 0.08 0.08 -0.15 -0.55 8.40 7.86 3k2hA1 ASP 199 HA -0.13 0.04 0.40 -0.75 4.63 4.18 3k2hA1 ASP 199 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 3k2hA1 ASP 199 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 3k2hA1 GLN 200 H -0.05 0.21 -0.38 -0.55 8.47 7.71 3k2hA1 GLN 200 HA -0.06 0.04 0.39 -0.75 4.36 3.98 3k2hA1 GLN 200 HB2 -0.03 0.20 0.03 -0.04 2.15 2.31 3k2hA1 GLN 200 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.95 3k2hA1 GLN 200 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 3k2hA1 GLN 200 HG3 -0.02 -0.11 -0.02 -0.04 2.39 2.19 3k2hA1 GLN 200 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 3k2hA1 GLN 200 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 3k2hA1 LEU 201 H -0.19 0.30 -0.24 -0.55 8.37 7.69 3k2hA1 LEU 201 HA -0.11 0.11 0.50 -0.75 4.35 4.09 3k2hA1 LEU 201 HB2 -0.36 -0.02 0.16 -0.04 1.64 1.38 3k2hA1 LEU 201 HB3 -0.12 0.08 0.10 -0.04 1.64 1.66 3k2hA1 LEU 201 HG -0.05 0.03 -0.00 -0.04 1.64 1.58 3k2hA1 LEU 201 HD13 0.11 0.01 0.05 -0.04 0.93 1.05 3k2hA1 LEU 201 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3k2hA1 LEU 202 H -0.59 0.54 0.09 -0.55 8.37 7.87 3k2hA1 LEU 202 HA -0.27 0.07 0.45 -0.75 4.35 3.84 3k2hA1 LEU 202 HB2 -1.00 -0.02 0.07 -0.04 1.64 0.65 3k2hA1 LEU 202 HB3 -0.35 0.00 0.10 -0.04 1.64 1.35 3k2hA1 LEU 202 HG -0.09 0.02 -0.12 -0.04 1.64 1.41 3k2hA1 LEU 202 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3k2hA1 LEU 202 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.87 3k2hA1 MET 203 H -0.16 0.59 -0.20 -0.55 8.47 8.15 3k2hA1 MET 203 HA -0.07 0.04 0.30 -0.75 4.52 4.04 3k2hA1 MET 203 HB2 -0.07 0.15 0.06 -0.04 2.15 2.26 3k2hA1 MET 203 HB3 -0.05 -0.05 0.12 -0.04 2.03 2.01 3k2hA1 MET 203 HG2 -0.07 0.03 0.08 -0.04 2.63 2.62 3k2hA1 MET 203 HG3 -0.04 -0.06 -0.00 -0.04 2.56 2.42 3k2hA1 MET 203 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 3k2hA1 THR 204 H -0.09 0.32 -0.60 -0.55 8.28 7.35 3k2hA1 THR 204 HA -0.05 0.08 0.68 -0.75 4.39 4.35 3k2hA1 THR 204 HB -0.05 -0.07 0.04 -0.04 4.32 4.20 3k2hA1 THR 204 HG23 -0.06 0.05 0.05 -0.04 1.22 1.22 3k2hA1 GLY 205 H -0.06 0.50 -0.10 -0.55 8.43 8.23 3k2hA1 GLY 205 HA2 -0.04 0.01 0.32 -0.51 4.01 3.80 3k2hA1 GLY 205 HA3 -0.03 0.05 0.52 -0.51 4.01 4.04 3k2hA1 THR 206 H -0.04 0.11 -0.36 -0.55 8.28 7.44 3k2hA1 THR 206 HA -0.02 0.16 0.86 -0.75 4.39 4.64 3k2hA1 THR 206 HB -0.02 -0.13 0.09 -0.04 4.32 4.23 3k2hA1 THR 206 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.04 3k2hA1 ASP 207 H -0.01 0.09 0.08 -0.55 8.40 8.01 3k2hA1 ASP 207 HA 0.00 -0.07 0.32 -0.75 4.63 4.13 3k2hA1 ASP 207 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.79 3k2hA1 ASP 207 HB3 0.00 0.10 -0.05 -0.04 2.70 2.71 3k2hA1 ILE 208 H 0.02 0.02 0.13 -0.55 8.25 7.87 3k2hA1 ILE 208 HA -0.03 0.26 0.31 -0.75 4.18 3.97 3k2hA1 ILE 208 HB 0.10 -0.03 0.01 -0.04 1.89 1.93 3k2hA1 ILE 208 HG12 0.07 -0.01 0.06 -0.04 1.49 1.57 3k2hA1 ILE 208 HG13 0.07 -0.06 0.03 -0.04 1.21 1.20 3k2hA1 ILE 208 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 3k2hA1 ILE 208 HD13 0.20 -0.01 -0.03 -0.04 0.88 1.00 3k2hA1 SER 209 H 0.03 0.02 -0.15 -0.55 8.46 7.82 3k2hA1 SER 209 HA 0.03 0.16 0.87 -0.75 4.49 4.80 3k2hA1 SER 209 HB2 0.02 0.03 -0.03 -0.04 3.95 3.93 3k2hA1 SER 209 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 3k2hA1 VAL 210 H 0.01 0.20 -0.03 -0.55 8.24 7.88 3k2hA1 VAL 210 HA 0.01 0.17 0.55 -0.75 4.13 4.11 3k2hA1 PRO 211 HA 0.01 -0.04 0.43 -0.51 4.44 4.32 3k2hA1 PRO 211 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 3k2hA1 PRO 211 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 3k2hA1 PRO 211 HG2 0.02 0.00 0.08 -0.04 2.03 2.10 3k2hA1 PRO 211 HG3 0.01 0.00 0.07 -0.04 2.03 2.08 3k2hA1 PRO 211 HD2 0.03 0.07 0.16 -0.04 3.68 3.89 3k2hA1 PRO 211 HD3 0.02 0.33 0.32 -0.04 3.65 4.28 3k2hA1 LYS 212 H 0.00 0.01 0.18 -0.55 8.42 8.05 3k2hA1 LYS 212 HA 0.02 0.06 0.29 -0.75 4.32 3.94 3k2hA1 PRO 213 HA -0.06 0.06 0.44 -0.51 4.44 4.37 3k2hA1 PRO 213 HB2 -0.01 0.13 -0.04 -0.04 2.28 2.31 3k2hA1 PRO 213 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 3k2hA1 PRO 213 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 3k2hA1 PRO 213 HG3 0.09 0.02 0.06 -0.04 2.03 2.16 3k2hA1 PRO 213 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 3k2hA1 PRO 213 HD3 0.07 0.14 0.11 -0.04 3.65 3.94 3k2hA1 LYS 214 H -0.13 0.13 0.18 -0.55 8.42 8.05 3k2hA1 LYS 214 HA -0.18 0.10 0.49 -0.75 4.32 3.97 3k2hA1 LYS 214 HB2 -0.13 0.03 0.13 -0.04 1.87 1.85 3k2hA1 LYS 214 HB3 -0.09 0.02 0.10 -0.04 1.79 1.78 3k2hA1 LYS 214 HG2 -1.07 -0.02 -0.23 -0.04 1.46 0.10 3k2hA1 LYS 214 HG3 -0.36 -0.02 0.06 -0.04 1.46 1.10 3k2hA1 LYS 214 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.54 3k2hA1 LYS 214 HD3 0.00 0.07 -0.02 -0.04 1.68 1.69 3k2hA1 LYS 214 HE2 -0.34 -0.02 -0.06 -0.04 2.99 2.53 3k2hA1 LYS 214 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.68 3k2hA1 TYR 215 H 0.04 0.12 -0.13 -0.55 8.29 7.77 3k2hA1 TYR 215 HA -0.06 0.20 0.93 -0.75 4.56 4.88 3k2hA1 TYR 215 HB2 -0.10 0.10 0.08 -0.04 3.06 3.10 3k2hA1 TYR 215 HB3 -0.08 -0.03 -0.09 -0.04 2.98 2.74 3k2hA1 TYR 215 HD2 -0.11 0.00 -0.19 -0.04 7.15 6.81 3k2hA1 TYR 215 HE2 -0.11 0.03 -0.10 -0.04 6.85 6.63 3k2hA1 VAL 216 H 0.03 0.28 0.03 -0.55 8.24 8.03 3k2hA1 VAL 216 HA 0.02 0.11 0.70 -0.75 4.13 4.21 3k2hA1 VAL 216 HB -0.01 -0.04 -0.03 -0.04 2.12 2.00 3k2hA1 VAL 216 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.79 3k2hA1 VAL 216 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.66 3k2hA1 ALA 217 H 0.02 0.09 -0.00 -0.55 8.40 7.97 3k2hA1 ALA 217 HA 0.03 0.12 0.60 -0.75 4.34 4.34 3k2hA1 ALA 217 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 3k2hA1 CYS 218 H 0.03 0.39 0.28 -0.55 8.50 8.65 3k2hA1 CYS 218 HA 0.03 0.02 0.37 -0.75 4.58 4.24 3k2hA1 CYS 218 HB2 0.30 0.05 -0.22 -0.04 2.97 3.06 3k2hA1 CYS 218 HB3 0.13 -0.11 0.08 -0.04 2.97 3.03 3k2hA1 PRO 219 HA -0.02 0.14 0.15 -0.51 4.44 4.19 3k2hA1 PRO 219 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 3k2hA1 PRO 219 HB3 -0.02 0.03 0.01 -0.04 2.02 2.00 3k2hA1 PRO 219 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 3k2hA1 PRO 219 HG3 -0.01 0.05 0.03 -0.04 2.03 2.05 3k2hA1 PRO 219 HD2 0.00 0.03 0.16 -0.04 3.68 3.83 3k2hA1 PRO 219 HD3 0.00 0.31 -0.05 -0.04 3.65 3.87 3k2hA1 GLY 220 H -0.01 0.02 -0.46 -0.55 8.43 7.43 3k2hA1 GLY 220 HA2 -0.02 0.03 0.29 -0.51 4.01 3.81 3k2hA1 GLY 220 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.69 3k2hA1 VAL 221 H -0.03 0.65 -0.27 -0.55 8.24 8.04 3k2hA1 VAL 221 HA -0.05 -0.01 0.58 -0.75 4.13 3.89 3k2hA1 VAL 221 HB -0.11 0.12 0.05 -0.04 2.12 2.14 3k2hA1 VAL 221 HG13 -0.07 -0.08 -0.41 -0.04 0.97 0.37 3k2hA1 VAL 221 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 3k2hA1 ARG 222 H -0.06 0.35 0.35 -0.55 8.46 8.54 3k2hA1 ARG 222 HA -0.09 0.19 0.70 -0.75 4.34 4.38 3k2hA1 ILE 223 H -0.07 0.41 0.26 -0.55 8.25 8.31 3k2hA1 ILE 223 HA -0.07 0.19 0.99 -0.75 4.18 4.54 3k2hA1 ILE 223 HB -0.00 -0.12 0.27 -0.04 1.89 2.00 3k2hA1 ILE 223 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 3k2hA1 ILE 223 HG13 -0.02 -0.00 -0.14 -0.04 1.21 1.00 3k2hA1 ILE 223 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 3k2hA1 ILE 223 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.84 3k2hA1 ARG 224 H -0.12 0.22 -0.02 -0.55 8.46 7.98 3k2hA1 ARG 224 HA -0.37 0.10 0.55 -0.75 4.34 3.87 3k2hA1 ARG 224 HB2 -0.33 0.01 0.10 -0.04 1.90 1.64 3k2hA1 ARG 224 HB3 -1.12 -0.04 0.06 -0.04 1.80 0.66 3k2hA1 ARG 224 HG2 -0.99 0.03 -0.23 -0.04 1.67 0.44 3k2hA1 ARG 224 HG3 -0.37 -0.15 -0.73 -0.04 1.67 0.38 3k2hA1 ARG 224 HD2 -0.25 0.26 0.01 -0.04 3.22 3.21 3k2hA1 ARG 224 HD3 -0.24 -0.09 -0.02 -0.04 3.22 2.82 3k2hA1 ASN 225 H 0.09 0.59 0.13 -0.55 8.53 8.79 3k2hA1 ASN 225 HA 0.06 0.13 0.43 -0.75 4.76 4.63 3k2hA1 ASN 225 HB2 0.08 0.17 0.15 -0.04 2.88 3.24 3k2hA1 ASN 225 HB3 0.06 -0.06 0.08 -0.04 2.79 2.82 3k2hA1 ASN 225 HD21 0.06 0.01 -0.05 -0.04 7.03 7.01 3k2hA1 ASN 225 HD22 0.11 -0.02 -0.03 -0.04 7.74 7.75 3k2hA1 HIS 226 H 0.37 0.11 -0.17 -0.55 8.41 8.17 3k2hA1 HIS 226 HA -0.10 -0.01 0.58 -0.75 4.63 4.36 3k2hA1 HIS 226 HB2 -0.03 0.16 0.03 -0.04 3.26 3.39 3k2hA1 HIS 226 HB3 -0.20 -0.07 0.04 -0.04 3.20 2.91 3k2hA1 HIS 226 HD2 -0.24 0.11 -0.26 -0.04 6.97 6.53 3k2hA1 HIS 226 HE1 -2.43 0.01 0.02 -0.04 7.75 5.31 3k2hA1 GLU 227 H -0.03 0.12 0.28 -0.55 8.60 8.42 3k2hA1 GLU 227 HA 0.09 0.16 0.42 -0.75 4.29 4.21 3k2hA1 GLU 227 HB2 0.52 -0.05 0.16 -0.04 2.09 2.68 3k2hA1 GLU 227 HB3 0.30 0.02 0.12 -0.04 1.99 2.39 3k2hA1 GLU 227 HG2 -0.03 0.12 0.20 -0.04 2.34 2.60 3k2hA1 GLU 227 HG3 0.02 0.05 0.22 -0.04 2.34 2.59 3k2hA1 GLU 228 H 0.28 0.10 -0.31 -0.55 8.60 8.13 3k2hA1 GLU 228 HA 0.23 0.03 0.42 -0.75 4.29 4.22 3k2hA1 GLU 228 HB2 -0.65 0.03 0.06 -0.04 2.09 1.48 3k2hA1 GLU 228 HB3 -0.80 0.12 -0.05 -0.04 1.99 1.22 3k2hA1 GLU 228 HG2 -0.14 0.06 -0.03 -0.04 2.34 2.19 3k2hA1 GLU 228 HG3 0.04 -0.03 0.09 -0.04 2.34 2.40 3k2hA1 PHE 229 H -0.03 0.50 -0.38 -0.55 8.34 7.87 3k2hA1 PHE 229 HA -0.03 0.01 0.44 -0.75 4.62 4.29 3k2hA1 PHE 229 HB2 -0.01 0.28 0.04 -0.04 3.15 3.42 3k2hA1 PHE 229 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 3k2hA1 PHE 229 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 3k2hA1 PHE 229 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.24 3k2hA1 PHE 229 HZ -0.08 0.02 -0.06 -0.04 7.32 7.15 3k2hA1 GLN 230 H 0.13 0.50 -0.29 -0.55 8.47 8.26 3k2hA1 GLN 230 HA 0.04 0.10 0.36 -0.75 4.36 4.10 3k2hA1 GLN 230 HB2 0.03 0.01 0.14 -0.04 2.15 2.29 3k2hA1 GLN 230 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 3k2hA1 GLN 230 HG2 -0.04 0.03 0.10 -0.04 2.40 2.45 3k2hA1 GLN 230 HG3 0.00 0.05 0.14 -0.04 2.39 2.54 3k2hA1 GLN 230 HE21 -0.87 0.37 0.21 -0.04 6.97 6.64 3k2hA1 GLN 230 HE22 -0.21 0.22 0.24 -0.04 7.69 7.90 3k2hA1 TYR 231 H 0.23 0.30 -0.21 -0.55 8.29 8.06 3k2hA1 TYR 231 HA -0.03 0.02 0.29 -0.75 4.56 4.09 3k2hA1 TYR 231 HB2 0.13 -0.03 0.03 -0.04 3.06 3.14 3k2hA1 TYR 231 HB3 0.06 0.13 0.14 -0.04 2.98 3.27 3k2hA1 TYR 231 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.97 3k2hA1 TYR 231 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 3k2hA1 LEU 232 H 0.09 0.49 -0.05 -0.55 8.37 8.35 3k2hA1 LEU 232 HA -0.18 0.01 0.44 -0.75 4.35 3.87 3k2hA1 LEU 232 HB2 0.08 0.07 0.07 -0.04 1.64 1.83 3k2hA1 LEU 232 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 3k2hA1 LEU 232 HG 0.00 0.09 -0.02 -0.04 1.64 1.68 3k2hA1 LEU 232 HD13 -0.29 0.02 -0.07 -0.04 0.93 0.54 3k2hA1 LEU 232 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 3k2hA1 ASP 233 H 0.02 0.71 -0.19 -0.55 8.40 8.38 3k2hA1 ASP 233 HA -0.01 -0.00 0.38 -0.75 4.63 4.25 3k2hA1 ASP 233 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 3k2hA1 ASP 233 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 3k2hA1 ILE 234 H -0.18 0.46 -0.24 -0.55 8.25 7.74 3k2hA1 ILE 234 HA -0.35 0.04 0.41 -0.75 4.18 3.54 3k2hA1 ILE 234 HB -0.39 0.08 0.14 -0.04 1.89 1.68 3k2hA1 ILE 234 HG12 -0.81 -0.02 -0.01 -0.04 1.49 0.61 3k2hA1 ILE 234 HG13 -0.22 0.13 0.07 -0.04 1.21 1.15 3k2hA1 ILE 234 HG23 -0.83 -0.03 -0.17 -0.04 0.93 -0.14 3k2hA1 ILE 234 HD13 -0.21 -0.04 -0.11 -0.04 0.88 0.48 3k2hA1 LEU 235 H -0.43 0.59 -0.07 -0.55 8.37 7.91 3k2hA1 LEU 235 HA -0.27 -0.07 0.39 -0.75 4.35 3.65 3k2hA1 LEU 235 HB2 -0.28 0.18 0.14 -0.04 1.64 1.65 3k2hA1 LEU 235 HB3 -0.22 -0.04 -0.08 -0.04 1.64 1.27 3k2hA1 LEU 235 HG -0.88 0.11 0.01 -0.04 1.64 0.84 3k2hA1 LEU 235 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.66 3k2hA1 LEU 235 HD23 -0.19 -0.03 -0.13 -0.04 0.89 0.50 3k2hA1 ALA 236 H -0.13 0.64 -0.20 -0.55 8.40 8.16 3k2hA1 ALA 236 HA -0.08 -0.05 0.23 -0.75 4.34 3.69 3k2hA1 ALA 236 HB3 -0.00 0.10 -0.06 -0.04 1.41 1.40 3k2hA1 ASP 237 H -0.07 0.58 -0.19 -0.55 8.40 8.17 3k2hA1 ASP 237 HA 0.10 0.06 0.54 -0.75 4.63 4.57 3k2hA1 ASP 237 HB2 0.06 0.11 0.09 -0.04 2.71 2.94 3k2hA1 ASP 237 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 3k2hA1 VAL 238 H -0.09 0.62 -0.11 -0.55 8.24 8.11 3k2hA1 VAL 238 HA 0.07 0.02 0.43 -0.75 4.13 3.90 3k2hA1 VAL 238 HB -0.10 0.07 0.00 -0.04 2.12 2.05 3k2hA1 VAL 238 HG13 0.06 -0.06 -0.27 -0.04 0.97 0.65 3k2hA1 VAL 238 HG23 -0.05 0.04 -0.12 -0.04 0.95 0.77 3k2hA1 LEU 239 H -0.19 0.63 -0.08 -0.55 8.37 8.17 3k2hA1 LEU 239 HA -0.47 -0.03 0.45 -0.75 4.35 3.56 3k2hA1 LEU 239 HB2 -0.48 0.13 0.07 -0.04 1.64 1.32 3k2hA1 LEU 239 HB3 -1.38 -0.03 -0.07 -0.04 1.64 0.12 3k2hA1 LEU 239 HG -0.36 0.06 -0.02 -0.04 1.64 1.28 3k2hA1 LEU 239 HD13 -0.66 -0.02 -0.19 -0.04 0.93 0.02 3k2hA1 LEU 239 HD23 -0.51 -0.03 -0.03 -0.04 0.89 0.27 3k2hA1 SER 240 H -0.09 0.39 -0.33 -0.55 8.46 7.88 3k2hA1 SER 240 HA -0.03 -0.02 0.43 -0.75 4.49 4.11 3k2hA1 SER 240 HB2 -0.21 0.12 0.24 -0.04 3.95 4.06 3k2hA1 SER 240 HB3 -0.74 -0.06 0.09 -0.04 3.93 3.18 3k2hA1 HIS 241 H 0.01 0.26 -0.09 -0.55 8.41 8.04 3k2hA1 HIS 241 HA 0.04 0.17 0.85 -0.75 4.63 4.94 3k2hA1 HIS 241 HB2 0.05 0.10 0.05 -0.04 3.26 3.42 3k2hA1 HIS 241 HB3 0.04 -0.07 0.09 -0.04 3.20 3.22 3k2hA1 HIS 241 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 3k2hA1 HIS 241 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 3k2hA1 GLY 242 H 0.07 0.23 -0.00 -0.55 8.43 8.18 3k2hA1 GLY 242 HA2 0.13 0.08 0.39 -0.51 4.01 4.09 3k2hA1 GLY 242 HA3 0.14 -0.03 0.20 -0.51 4.01 3.80 3k2hA1 VAL 243 H 0.10 0.63 0.41 -0.55 8.24 8.83 3k2hA1 VAL 243 HA 0.10 0.17 0.91 -0.75 4.13 4.55 3k2hA1 VAL 243 HB 0.03 -0.01 0.20 -0.04 2.12 2.31 3k2hA1 VAL 243 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3k2hA1 VAL 243 HG23 0.05 0.02 0.03 -0.04 0.95 1.02 3k2hA1 LEU 244 H 0.02 0.19 0.16 -0.55 8.37 8.19 3k2hA1 LEU 244 HA -0.36 0.07 0.50 -0.75 4.35 3.81 3k2hA1 LEU 244 HB2 -0.30 0.05 0.09 -0.04 1.64 1.44 3k2hA1 LEU 244 HB3 -0.11 0.01 0.17 -0.04 1.64 1.67 3k2hA1 LEU 244 HG -0.19 -0.01 -0.19 -0.04 1.64 1.20 3k2hA1 LEU 244 HD13 -0.67 -0.01 -0.17 -0.04 0.93 0.03 3k2hA1 LEU 244 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.72 3k2hA1 LYS 245 H -0.16 0.60 0.35 -0.55 8.42 8.66 3k2hA1 LYS 245 HA -0.06 0.20 0.95 -0.75 4.32 4.64 3k2hA1 LYS 245 HB2 -0.08 -0.03 0.01 -0.04 1.87 1.73 3k2hA1 LYS 245 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 3k2hA1 LYS 245 HG2 -0.03 0.03 -0.43 -0.04 1.46 0.98 3k2hA1 LYS 245 HG3 -0.03 0.14 -0.08 -0.04 1.46 1.45 3k2hA1 LYS 245 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 3k2hA1 LYS 245 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3k2hA1 LYS 245 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.89 3k2hA1 LYS 245 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3k2hA1 PRO 246 HA -0.04 -0.02 0.56 -0.51 4.44 4.43 3k2hA1 PRO 246 HB2 -0.02 0.05 -0.09 -0.04 2.28 2.19 3k2hA1 PRO 246 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3k2hA1 PRO 246 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 3k2hA1 PRO 246 HG3 -0.03 0.03 0.03 -0.04 2.03 2.01 3k2hA1 PRO 246 HD2 -0.04 0.12 0.20 -0.04 3.68 3.92 3k2hA1 PRO 246 HD3 -0.05 0.19 0.19 -0.04 3.65 3.94 3k2hA1 ASN 247 H -0.00 0.20 0.09 -0.55 8.53 8.27 3k2hA1 ASN 247 HA -0.01 0.21 0.56 -0.75 4.76 4.76 3k2hA1 ASN 247 HB2 -0.02 -0.11 0.11 -0.04 2.88 2.81 3k2hA1 ASN 247 HB3 -0.10 0.20 -0.23 -0.04 2.79 2.62 3k2hA1 ASN 247 HD21 0.08 0.37 -0.06 -0.04 7.03 7.38 3k2hA1 ASN 247 HD22 -0.17 0.07 -0.20 -0.04 7.74 7.39 3k2hA1 ARG 248 H 0.04 0.18 0.11 -0.55 8.46 8.24 3k2hA1 ARG 248 HA 0.04 0.11 0.27 -0.75 4.34 4.01 3k2hA1 ARG 248 HB2 0.08 0.02 0.12 -0.04 1.90 2.07 3k2hA1 ARG 248 HB3 0.11 -0.05 0.09 -0.04 1.80 1.90 3k2hA1 ARG 248 HG2 0.10 0.04 -0.12 -0.04 1.67 1.65 3k2hA1 ARG 248 HG3 0.06 0.04 0.04 -0.04 1.67 1.77 3k2hA1 ARG 248 HD2 0.15 0.09 -0.00 -0.04 3.22 3.42 3k2hA1 ARG 248 HD3 0.13 0.01 0.01 -0.04 3.22 3.33 3k2hA1 THR 249 H 0.09 -0.01 -0.31 -0.55 8.28 7.50 3k2hA1 THR 249 HA 0.08 0.28 0.26 -0.75 4.39 4.27 3k2hA1 THR 249 HB -0.01 0.01 -0.08 -0.04 4.32 4.20 3k2hA1 THR 249 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.16 3k2hA1 GLY 250 H 0.04 0.30 -0.30 -0.55 8.43 7.93 3k2hA1 GLY 250 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 3k2hA1 GLY 250 HA3 0.02 0.16 0.56 -0.51 4.01 4.24 3k2hA1 THR 251 H 0.03 0.08 -0.52 -0.55 8.28 7.33 3k2hA1 THR 251 HA 0.02 0.19 0.86 -0.75 4.39 4.70 3k2hA1 THR 251 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 3k2hA1 THR 251 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 3k2hA1 ASP 252 H -0.00 0.16 0.01 -0.55 8.40 8.02 3k2hA1 ASP 252 HA -0.04 0.12 0.47 -0.75 4.63 4.43 3k2hA1 ASP 252 HB2 -0.08 -0.06 0.02 -0.04 2.71 2.54 3k2hA1 ASP 252 HB3 -0.15 0.08 -0.07 -0.04 2.70 2.52 3k2hA1 ALA 253 H -0.17 0.71 0.28 -0.55 8.40 8.67 3k2hA1 ALA 253 HA -0.16 0.08 0.62 -0.75 4.34 4.13 3k2hA1 ALA 253 HB3 -0.46 -0.01 -0.25 -0.04 1.41 0.64 3k2hA1 TYR 254 H 0.01 0.36 0.15 -0.55 8.29 8.26 3k2hA1 TYR 254 HA -0.01 0.20 0.35 -0.75 4.56 4.34 3k2hA1 TYR 254 HB2 -0.04 -0.12 0.06 -0.04 3.06 2.92 3k2hA1 TYR 254 HB3 -0.02 0.21 -0.15 -0.04 2.98 2.98 3k2hA1 TYR 254 HD2 -0.02 0.12 -0.12 -0.04 7.15 7.09 3k2hA1 TYR 254 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 3k2hA1 SER 255 H 0.10 0.44 0.25 -0.55 8.46 8.71 3k2hA1 SER 255 HA 0.14 0.25 1.05 -0.75 4.49 5.17 3k2hA1 SER 255 HB2 0.03 -0.06 -0.26 -0.04 3.95 3.62 3k2hA1 SER 255 HB3 0.03 0.10 0.10 -0.04 3.93 4.12 3k2hA1 LYS 256 H 0.17 0.76 0.42 -0.55 8.42 9.21 3k2hA1 LYS 256 HA 0.13 0.13 0.76 -0.75 4.32 4.59 3k2hA1 LYS 256 HB2 0.17 -0.05 -0.15 -0.04 1.87 1.80 3k2hA1 LYS 256 HB3 0.33 -0.01 -0.06 -0.04 1.79 2.01 3k2hA1 LYS 256 HG2 0.04 0.07 -0.05 -0.04 1.46 1.48 3k2hA1 LYS 256 HG3 0.09 -0.02 0.14 -0.04 1.46 1.63 3k2hA1 LYS 256 HD2 0.15 0.09 -0.30 -0.04 1.69 1.59 3k2hA1 LYS 256 HD3 0.21 -0.02 -0.20 -0.04 1.68 1.63 3k2hA1 LYS 256 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3k2hA1 LYS 256 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 3k2hA1 PHE 257 H 0.13 0.21 0.17 -0.55 8.34 8.30 3k2hA1 PHE 257 HA 0.00 0.28 0.78 -0.75 4.62 4.93 3k2hA1 PHE 257 HB2 -0.01 -0.05 -0.03 -0.04 3.15 3.01 3k2hA1 PHE 257 HB3 -0.06 0.02 0.14 -0.04 3.06 3.12 3k2hA1 PHE 257 HD2 -0.03 -0.01 -0.17 -0.04 7.28 7.03 3k2hA1 PHE 257 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.26 3k2hA1 PHE 257 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 3k2hA1 GLY 258 H -0.40 0.50 0.29 -0.55 8.43 8.28 3k2hA1 GLY 258 HA2 -0.52 0.10 0.57 -0.51 4.01 3.65 3k2hA1 GLY 258 HA3 -0.49 0.03 0.42 -0.51 4.01 3.47 3k2hA1 TYR 259 H -0.11 0.46 0.42 -0.55 8.29 8.50 3k2hA1 TYR 259 HA -0.11 0.20 0.55 -0.75 4.56 4.44 3k2hA1 TYR 259 HB2 -0.14 -0.11 -0.00 -0.04 3.06 2.77 3k2hA1 TYR 259 HB3 -0.10 -0.00 0.07 -0.04 2.98 2.90 3k2hA1 TYR 259 HD2 -0.09 -0.04 -0.12 -0.04 7.15 6.86 3k2hA1 TYR 259 HE2 -0.03 0.03 -0.17 -0.04 6.85 6.63 3k2hA1 GLN 260 H 0.03 0.30 0.15 -0.55 8.47 8.39 3k2hA1 GLN 260 HA -0.07 0.27 0.87 -0.75 4.36 4.68 3k2hA1 GLN 260 HB2 -0.07 0.01 -0.10 -0.04 2.15 1.95 3k2hA1 GLN 260 HB3 -0.06 -0.00 0.08 -0.04 2.02 1.99 3k2hA1 GLN 260 HG2 -0.09 -0.01 -0.28 -0.04 2.40 1.97 3k2hA1 GLN 260 HG3 -0.09 0.00 -0.11 -0.04 2.39 2.15 3k2hA1 GLN 260 HE21 -0.06 0.00 -0.09 -0.04 6.97 6.79 3k2hA1 GLN 260 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.47 3k2hA1 MET 261 H -0.09 0.66 0.32 -0.55 8.47 8.81 3k2hA1 MET 261 HA -0.17 0.20 0.95 -0.75 4.52 4.75 3k2hA1 MET 261 HB2 0.03 -0.04 0.07 -0.04 2.15 2.17 3k2hA1 MET 261 HB3 -0.30 0.03 0.04 -0.04 2.03 1.75 3k2hA1 MET 261 HG2 -0.05 0.07 -0.09 -0.04 2.63 2.52 3k2hA1 MET 261 HG3 -0.07 -0.03 -0.21 -0.04 2.56 2.21 3k2hA1 MET 261 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 3k2hA1 ARG 262 H -0.42 0.25 0.23 -0.55 8.46 7.97 3k2hA1 ARG 262 HA -0.26 0.41 0.95 -0.75 4.34 4.69 3k2hA1 ARG 262 HB2 -0.10 -0.01 -0.02 -0.04 1.90 1.73 3k2hA1 ARG 262 HB3 -0.15 0.02 -0.08 -0.04 1.80 1.55 3k2hA1 ARG 262 HG2 -0.17 -0.04 0.05 -0.04 1.67 1.46 3k2hA1 ARG 262 HG3 -0.11 -0.00 -0.11 -0.04 1.67 1.40 3k2hA1 ARG 262 HD2 -0.10 0.00 -0.15 -0.04 3.22 2.93 3k2hA1 ARG 262 HD3 -0.07 0.03 -0.07 -0.04 3.22 3.06 3k2hA1 PHE 263 H 0.08 0.59 0.34 -0.55 8.34 8.79 3k2hA1 PHE 263 HA 0.05 0.11 0.95 -0.75 4.62 4.97 3k2hA1 PHE 263 HB2 0.12 -0.03 0.16 -0.04 3.15 3.35 3k2hA1 PHE 263 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.06 3k2hA1 PHE 263 HD2 0.11 0.05 -0.08 -0.04 7.28 7.32 3k2hA1 PHE 263 HE2 0.18 -0.03 -0.17 -0.04 7.38 7.33 3k2hA1 PHE 263 HZ 0.12 -0.04 -0.09 -0.04 7.32 7.27 3k2hA1 ASP 264 H 0.10 0.19 0.18 -0.55 8.40 8.32 3k2hA1 ASP 264 HA 0.08 0.16 0.69 -0.75 4.63 4.80 3k2hA1 ASP 264 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 3k2hA1 ASP 264 HB3 0.02 0.00 0.28 -0.04 2.70 2.96 3k2hA1 LEU 265 H 0.10 0.66 0.39 -0.55 8.37 8.97 3k2hA1 LEU 265 HA 0.06 0.27 0.48 -0.75 4.35 4.40 3k2hA1 LEU 265 HB2 0.08 0.03 -0.03 -0.04 1.64 1.68 3k2hA1 LEU 265 HB3 0.07 0.00 0.09 -0.04 1.64 1.77 3k2hA1 LEU 265 HG 0.16 0.02 0.07 -0.04 1.64 1.84 3k2hA1 LEU 265 HD13 0.11 0.02 -0.03 -0.04 0.93 0.98 3k2hA1 LEU 265 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 3k2hA1 SER 266 H 0.06 0.12 -0.23 -0.55 8.46 7.87 3k2hA1 SER 266 HA 0.04 0.10 0.64 -0.75 4.49 4.51 3k2hA1 SER 266 HB2 0.05 -0.03 0.17 -0.04 3.95 4.09 3k2hA1 SER 266 HB3 0.05 0.35 0.20 -0.04 3.93 4.50 3k2hA1 ARG 267 H 0.03 0.17 -0.28 -0.55 8.46 7.84 3k2hA1 ARG 267 HA 0.03 0.10 0.71 -0.75 4.34 4.43 3k2hA1 ARG 267 HB2 -0.06 0.02 0.17 -0.04 1.90 2.00 3k2hA1 ARG 267 HB3 -0.14 0.16 0.17 -0.04 1.80 1.94 3k2hA1 ARG 267 HG2 0.07 -0.01 -0.15 -0.04 1.67 1.54 3k2hA1 ARG 267 HG3 0.02 -0.08 0.04 -0.04 1.67 1.61 3k2hA1 ARG 267 HD2 0.13 0.01 0.05 -0.04 3.22 3.36 3k2hA1 ARG 267 HD3 0.18 -0.03 0.00 -0.04 3.22 3.34 3k2hA1 SER 268 H 0.02 0.36 0.15 -0.55 8.46 8.44 3k2hA1 SER 268 HA 0.02 0.11 0.51 -0.75 4.49 4.38 3k2hA1 SER 268 HB2 0.10 0.21 0.01 -0.04 3.95 4.22 3k2hA1 SER 268 HB3 -0.02 0.09 -0.42 -0.04 3.93 3.54 3k2hA1 PHE 269 H 0.08 0.87 0.19 -0.55 8.34 8.92 3k2hA1 PHE 269 HA -0.23 0.23 0.91 -0.75 4.62 4.78 3k2hA1 PHE 269 HB2 -0.14 -0.04 -0.14 -0.04 3.15 2.78 3k2hA1 PHE 269 HB3 -0.17 -0.00 -0.29 -0.04 3.06 2.56 3k2hA1 PHE 269 HD2 -0.23 0.03 -0.16 -0.04 7.28 6.88 3k2hA1 PHE 269 HE2 -0.28 -0.03 -0.17 -0.04 7.38 6.86 3k2hA1 PHE 269 HZ -0.28 -0.02 -0.13 -0.04 7.32 6.85 3k2hA1 PRO 270 HA -2.96 0.10 0.21 -0.51 4.44 1.27 3k2hA1 PRO 270 HB2 -1.17 -0.02 0.07 -0.04 2.28 1.12 3k2hA1 PRO 270 HB3 -0.70 0.00 -0.02 -0.04 2.02 1.26 3k2hA1 PRO 270 HG2 -0.95 0.02 -0.10 -0.04 2.03 0.96 3k2hA1 PRO 270 HG3 -0.62 0.02 -0.02 -0.04 2.03 1.38 3k2hA1 PRO 270 HD2 -1.12 0.08 0.03 -0.04 3.68 2.63 3k2hA1 PRO 270 HD3 -0.42 0.28 0.10 -0.04 3.65 3.57 3k2hA1 LEU 271 H -0.72 0.65 0.15 -0.55 8.37 7.91 3k2hA1 LEU 271 HA -0.45 0.05 0.77 -0.75 4.35 3.96 3k2hA1 LEU 271 HB2 -0.19 -0.05 -0.05 -0.04 1.64 1.30 3k2hA1 LEU 271 HB3 -0.26 0.08 0.12 -0.04 1.64 1.54 3k2hA1 LEU 271 HG -0.39 0.14 -0.13 -0.04 1.64 1.22 3k2hA1 LEU 271 HD13 -0.24 -0.03 -0.04 -0.04 0.93 0.58 3k2hA1 LEU 271 HD23 -0.98 -0.01 -0.02 -0.04 0.89 -0.16 3k2hA1 LEU 272 H -0.15 0.09 0.10 -0.55 8.37 7.87 3k2hA1 LEU 272 HA 0.23 -0.02 0.18 -0.75 4.35 3.99 3k2hA1 LEU 272 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 3k2hA1 LEU 272 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.50 3k2hA1 LEU 272 HG -0.26 0.02 0.09 -0.04 1.64 1.44 3k2hA1 LEU 272 HD13 -0.74 0.01 -0.04 -0.04 0.93 0.12 3k2hA1 LEU 272 HD23 -0.16 -0.00 -0.04 -0.04 0.89 0.65 3k2hA1 THR 273 H 0.10 0.00 0.23 -0.55 8.28 8.06 3k2hA1 THR 273 HA 0.20 0.27 0.86 -0.75 4.39 4.97 3k2hA1 THR 273 HB 0.21 0.10 0.24 -0.04 4.32 4.83 3k2hA1 THR 273 HG23 0.29 0.06 -0.06 -0.04 1.22 1.47 3k2hA1 THR 274 H 0.01 -0.06 0.07 -0.55 8.28 7.75 3k2hA1 THR 274 HA -0.02 0.14 0.51 -0.75 4.39 4.27 3k2hA1 THR 274 HB -0.12 0.17 0.12 -0.04 4.32 4.45 3k2hA1 THR 274 HG23 -0.22 -0.01 -0.12 -0.04 1.22 0.83 3k2hA1 LYS 275 H 0.07 0.15 -0.46 -0.55 8.42 7.62 3k2hA1 LYS 275 HA 0.07 0.36 0.01 -0.75 4.32 4.00 3k2hA1 LYS 275 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 3k2hA1 LYS 275 HB3 0.02 0.09 -0.14 -0.04 1.79 1.72 3k2hA1 LYS 275 HG2 0.02 -0.11 -0.22 -0.04 1.46 1.11 3k2hA1 LYS 275 HG3 0.05 -0.02 -0.63 -0.04 1.46 0.82 3k2hA1 LYS 275 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 3k2hA1 LYS 275 HD3 0.02 0.04 -0.08 -0.04 1.68 1.61 3k2hA1 LYS 275 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 3k2hA1 LYS 275 HE3 0.04 -0.12 -0.12 -0.04 2.99 2.76 3k2hA1 LYS 276 H 0.05 0.18 -0.46 -0.55 8.42 7.63 3k2hA1 LYS 276 HA 0.12 0.12 0.52 -0.75 4.32 4.32 3k2hA1 LYS 276 HB2 -0.00 0.23 -0.03 -0.04 1.87 2.02 3k2hA1 LYS 276 HB3 0.04 -0.11 0.10 -0.04 1.79 1.77 3k2hA1 LYS 276 HG2 0.08 -0.09 -0.32 -0.04 1.46 1.09 3k2hA1 LYS 276 HG3 0.13 0.03 -0.07 -0.04 1.46 1.51 3k2hA1 LYS 276 HD2 -0.01 0.07 -0.04 -0.04 1.69 1.67 3k2hA1 LYS 276 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 3k2hA1 LYS 276 HE2 0.04 -0.08 -0.06 -0.04 2.99 2.85 3k2hA1 LYS 276 HE3 0.07 0.01 -0.05 -0.04 2.99 2.99 3k2hA1 VAL 277 H 0.29 0.27 0.17 -0.55 8.24 8.43 3k2hA1 VAL 277 HA 0.06 0.08 0.45 -0.75 4.13 3.96 3k2hA1 VAL 277 HB -0.05 0.03 0.07 -0.04 2.12 2.13 3k2hA1 VAL 277 HG13 -0.15 -0.02 -0.20 -0.04 0.97 0.55 3k2hA1 VAL 277 HG23 0.02 0.07 -0.07 -0.04 0.95 0.93 3k2hA1 ALA 278 H 0.07 0.18 0.10 -0.55 8.40 8.20 3k2hA1 ALA 278 HA -0.01 0.13 0.46 -0.75 4.34 4.16 3k2hA1 ALA 278 HB3 0.11 0.01 0.16 -0.04 1.41 1.65 3k2hA1 LEU 279 H -0.10 0.52 0.27 -0.55 8.37 8.51 3k2hA1 LEU 279 HA -0.29 0.02 0.18 -0.75 4.35 3.51 3k2hA1 LEU 279 HB2 -0.24 0.10 0.07 -0.04 1.64 1.53 3k2hA1 LEU 279 HB3 -0.14 0.02 0.17 -0.04 1.64 1.64 3k2hA1 LEU 279 HG -0.17 -0.03 -0.30 -0.04 1.64 1.10 3k2hA1 LEU 279 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.65 3k2hA1 LEU 279 HD23 -0.20 0.02 -0.01 -0.04 0.89 0.67 3k2hA1 ARG 280 H -0.09 0.15 -0.06 -0.55 8.46 7.91 3k2hA1 ARG 280 HA -0.10 0.08 0.44 -0.75 4.34 4.02 3k2hA1 ARG 280 HB2 -0.06 0.05 0.12 -0.04 1.90 1.97 3k2hA1 ARG 280 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.75 3k2hA1 ARG 280 HG2 -0.05 0.01 -0.13 -0.04 1.67 1.45 3k2hA1 ARG 280 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 3k2hA1 ARG 280 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 3k2hA1 ARG 280 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.16 3k2hA1 SER 281 H -0.07 0.19 -0.26 -0.55 8.46 7.76 3k2hA1 SER 281 HA -0.04 0.05 0.45 -0.75 4.49 4.19 3k2hA1 SER 281 HB2 0.12 0.21 0.14 -0.04 3.95 4.38 3k2hA1 SER 281 HB3 0.20 -0.11 0.04 -0.04 3.93 4.02 3k2hA1 ILE 282 H -0.34 0.37 -0.15 -0.55 8.25 7.58 3k2hA1 ILE 282 HA -0.19 -0.02 0.41 -0.75 4.18 3.62 3k2hA1 ILE 282 HB -0.33 0.19 0.14 -0.04 1.89 1.84 3k2hA1 ILE 282 HG12 -1.14 -0.05 0.03 -0.04 1.49 0.29 3k2hA1 ILE 282 HG13 -1.52 0.01 -0.02 -0.04 1.21 -0.36 3k2hA1 ILE 282 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.49 3k2hA1 ILE 282 HD13 -0.57 -0.02 -0.15 -0.04 0.88 0.11 3k2hA1 ILE 283 H -0.16 0.57 -0.05 -0.55 8.25 8.06 3k2hA1 ILE 283 HA -0.12 0.03 0.41 -0.75 4.18 3.75 3k2hA1 ILE 283 HB -0.10 0.07 0.15 -0.04 1.89 1.97 3k2hA1 ILE 283 HG12 -0.16 -0.02 -0.04 -0.04 1.49 1.23 3k2hA1 ILE 283 HG13 -0.16 0.02 -0.02 -0.04 1.21 1.01 3k2hA1 ILE 283 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.71 3k2hA1 ILE 283 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 3k2hA1 GLU 284 H -0.09 0.54 -0.12 -0.55 8.60 8.39 3k2hA1 GLU 284 HA -0.04 0.03 0.29 -0.75 4.29 3.82 3k2hA1 GLU 284 HB2 -0.09 0.03 0.13 -0.04 2.09 2.12 3k2hA1 GLU 284 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 3k2hA1 GLU 284 HG2 -0.06 0.09 0.10 -0.04 2.34 2.42 3k2hA1 GLU 284 HG3 -0.06 0.05 -0.00 -0.04 2.34 2.29 3k2hA1 GLU 285 H -0.10 0.51 -0.18 -0.55 8.60 8.28 3k2hA1 GLU 285 HA -0.19 -0.01 0.40 -0.75 4.29 3.73 3k2hA1 GLU 285 HB2 -0.02 0.01 0.10 -0.04 2.09 2.15 3k2hA1 GLU 285 HB3 -0.07 0.14 0.12 -0.04 1.99 2.15 3k2hA1 GLU 285 HG2 -0.85 -0.02 -0.18 -0.04 2.34 1.24 3k2hA1 GLU 285 HG3 0.08 -0.07 -0.01 -0.04 2.34 2.30 3k2hA1 LEU 286 H -0.14 0.57 -0.17 -0.55 8.37 8.08 3k2hA1 LEU 286 HA -0.13 -0.03 0.44 -0.75 4.35 3.87 3k2hA1 LEU 286 HB2 -0.07 -0.02 0.10 -0.04 1.64 1.61 3k2hA1 LEU 286 HB3 -0.08 0.14 0.14 -0.04 1.64 1.80 3k2hA1 LEU 286 HG 0.03 0.02 -0.25 -0.04 1.64 1.41 3k2hA1 LEU 286 HD13 0.17 -0.03 -0.01 -0.04 0.93 1.02 3k2hA1 LEU 286 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.69 3k2hA1 LEU 287 H -0.03 0.61 -0.13 -0.55 8.37 8.27 3k2hA1 LEU 287 HA 0.06 0.05 0.33 -0.75 4.35 4.04 3k2hA1 LEU 287 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 3k2hA1 LEU 287 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 3k2hA1 LEU 287 HG -0.01 0.24 -0.03 -0.04 1.64 1.79 3k2hA1 LEU 287 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 3k2hA1 LEU 287 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 3k2hA1 TRP 288 H 0.10 0.45 -0.37 -0.55 7.97 7.59 3k2hA1 TRP 288 HA -0.08 -0.01 0.44 -0.75 4.62 4.22 3k2hA1 TRP 288 HB2 -0.15 0.08 0.06 -0.04 3.23 3.18 3k2hA1 TRP 288 HB3 -0.36 0.19 0.23 -0.04 3.23 3.24 3k2hA1 TRP 288 HD1 -0.06 0.02 -0.08 -0.04 7.22 7.05 3k2hA1 TRP 288 HE1 -0.07 0.23 -0.11 -0.04 10.20 10.21 3k2hA1 TRP 288 HE3 -0.79 0.16 0.01 -0.04 7.59 6.92 3k2hA1 TRP 288 HZ2 -0.21 -0.07 -0.50 -0.04 7.44 6.62 3k2hA1 TRP 288 HZ3 -0.63 -0.03 -0.06 -0.04 7.13 6.37 3k2hA1 TRP 288 HH2 -1.05 -0.01 -0.10 -0.04 7.19 5.99 3k2hA1 PHE 289 H -0.29 0.56 -0.05 -0.55 8.34 8.01 3k2hA1 PHE 289 HA -0.67 -0.08 0.37 -0.75 4.62 3.48 3k2hA1 PHE 289 HB2 -0.47 0.16 0.14 -0.04 3.15 2.94 3k2hA1 PHE 289 HB3 -1.86 -0.05 -0.10 -0.04 3.06 1.01 3k2hA1 PHE 289 HD2 -0.44 -0.02 -0.02 -0.04 7.28 6.76 3k2hA1 PHE 289 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.19 3k2hA1 PHE 289 HZ 0.17 -0.05 -0.05 -0.04 7.32 7.35 3k2hA1 ILE 290 H 0.13 0.65 -0.09 -0.55 8.25 8.38 3k2hA1 ILE 290 HA 0.39 -0.03 0.32 -0.75 4.18 4.11 3k2hA1 ILE 290 HB 0.14 0.12 0.09 -0.04 1.89 2.20 3k2hA1 ILE 290 HG12 0.40 -0.08 -0.04 -0.04 1.49 1.73 3k2hA1 ILE 290 HG13 0.34 0.12 0.04 -0.04 1.21 1.67 3k2hA1 ILE 290 HG23 0.17 0.01 -0.20 -0.04 0.93 0.87 3k2hA1 ILE 290 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 3k2hA1 LYS 291 H 0.04 0.45 -0.26 -0.55 8.42 8.10 3k2hA1 LYS 291 HA 0.07 0.05 0.29 -0.75 4.32 3.97 3k2hA1 LYS 291 HB2 0.05 -0.06 0.14 -0.04 1.87 1.97 3k2hA1 LYS 291 HB3 0.06 0.04 0.09 -0.04 1.79 1.95 3k2hA1 LYS 291 HG2 0.02 0.19 0.17 -0.04 1.46 1.80 3k2hA1 LYS 291 HG3 0.01 -0.13 -0.07 -0.04 1.46 1.23 3k2hA1 LYS 291 HD2 0.07 -0.03 0.00 -0.04 1.69 1.69 3k2hA1 LYS 291 HD3 0.09 0.07 -0.05 -0.04 1.68 1.74 3k2hA1 LYS 291 HE2 0.24 -0.04 -0.02 -0.04 2.99 3.13 3k2hA1 LYS 291 HE3 0.13 -0.07 -0.01 -0.04 2.99 3.00 3k2hA1 GLY 292 H -0.04 0.42 -0.78 -0.55 8.43 7.49 3k2hA1 GLY 292 HA2 -0.06 0.09 0.31 -0.51 4.01 3.85 3k2hA1 GLY 292 HA3 0.04 0.06 0.41 -0.51 4.01 4.00 3k2hA1 SER 293 H -0.32 0.41 -0.06 -0.55 8.46 7.94 3k2hA1 SER 293 HA -0.10 0.11 0.40 -0.75 4.49 4.14 3k2hA1 SER 293 HB2 -0.06 0.10 0.02 -0.04 3.95 3.96 3k2hA1 SER 293 HB3 -0.62 0.05 0.08 -0.04 3.93 3.40 3k2hA1 THR 294 H -0.07 0.21 0.17 -0.55 8.28 8.04 3k2hA1 THR 294 HA -0.41 0.15 0.62 -0.75 4.39 4.00 3k2hA1 THR 294 HB -0.15 0.10 0.23 -0.04 4.32 4.45 3k2hA1 THR 294 HG23 -0.11 0.01 -0.17 -0.04 1.22 0.91 3k2hA1 ASN 295 H 0.11 0.13 0.05 -0.55 8.53 8.27 3k2hA1 ASN 295 HA 0.13 0.23 0.90 -0.75 4.76 5.27 3k2hA1 ASN 295 HB2 0.07 0.14 0.12 -0.04 2.88 3.17 3k2hA1 ASN 295 HB3 0.18 -0.01 0.20 -0.04 2.79 3.12 3k2hA1 ASN 295 HD21 0.14 0.03 -0.03 -0.04 7.03 7.13 3k2hA1 ASN 295 HD22 0.10 0.13 -0.01 -0.04 7.74 7.91 3k2hA1 GLY 296 H 0.21 0.93 0.36 -0.55 8.43 9.39 3k2hA1 GLY 296 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 3k2hA1 GLY 296 HA3 0.09 0.10 0.34 -0.51 4.01 4.02 3k2hA1 ASN 297 H 0.09 0.17 -0.22 -0.55 8.53 8.02 3k2hA1 ASN 297 HA -0.11 0.06 0.43 -0.75 4.76 4.39 3k2hA1 ASN 297 HB2 0.08 0.03 -0.00 -0.04 2.88 2.94 3k2hA1 ASN 297 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 3k2hA1 ASN 297 HD21 0.18 0.12 -0.02 -0.04 7.03 7.27 3k2hA1 ASN 297 HD22 0.14 -0.01 -0.01 -0.04 7.74 7.81 3k2hA1 ASP 298 H 0.12 0.31 -0.38 -0.55 8.40 7.90 3k2hA1 ASP 298 HA 0.06 0.09 0.30 -0.75 4.63 4.32 3k2hA1 ASP 298 HB2 0.42 0.13 0.06 -0.04 2.71 3.27 3k2hA1 ASP 298 HB3 0.23 0.04 -0.00 -0.04 2.70 2.93 3k2hA1 LEU 299 H -0.23 0.21 -0.39 -0.55 8.37 7.41 3k2hA1 LEU 299 HA -0.28 0.14 0.65 -0.75 4.35 4.10 3k2hA1 LEU 299 HB2 -0.58 0.07 0.12 -0.04 1.64 1.21 3k2hA1 LEU 299 HB3 -0.38 0.04 -0.04 -0.04 1.64 1.22 3k2hA1 LEU 299 HG -2.11 0.03 -0.10 -0.04 1.64 -0.58 3k2hA1 LEU 299 HD13 -1.12 -0.03 -0.07 -0.04 0.93 -0.32 3k2hA1 LEU 299 HD23 -0.37 0.02 -0.18 -0.04 0.89 0.32 3k2hA1 LEU 300 H -0.19 0.45 0.08 -0.55 8.37 8.16 3k2hA1 LEU 300 HA -0.12 0.05 0.35 -0.75 4.35 3.88 3k2hA1 LEU 300 HB2 -0.13 0.03 0.12 -0.04 1.64 1.62 3k2hA1 LEU 300 HB3 -0.10 -0.00 0.01 -0.04 1.64 1.50 3k2hA1 LEU 300 HG -0.27 0.12 0.04 -0.04 1.64 1.49 3k2hA1 LEU 300 HD13 -0.43 -0.02 -0.08 -0.04 0.93 0.36 3k2hA1 LEU 300 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 3k2hA1 ALA 301 H -0.07 0.60 -0.34 -0.55 8.40 8.05 3k2hA1 ALA 301 HA -0.03 0.03 0.36 -0.75 4.34 3.95 3k2hA1 ALA 301 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3k2hA1 LYS 302 H -0.07 0.40 -0.55 -0.55 8.42 7.64 3k2hA1 LYS 302 HA -0.03 0.14 0.72 -0.75 4.32 4.40 3k2hA1 LYS 302 HB2 -0.08 -0.01 0.05 -0.04 1.87 1.79 3k2hA1 LYS 302 HB3 -0.05 -0.06 0.15 -0.04 1.79 1.79 3k2hA1 LYS 302 HG2 -0.04 0.15 0.03 -0.04 1.46 1.56 3k2hA1 LYS 302 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.38 3k2hA1 LYS 302 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 3k2hA1 LYS 302 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 3k2hA1 LYS 302 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3k2hA1 LYS 302 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3k2hA1 ASN 303 H -0.06 0.54 -0.40 -0.55 8.53 8.07 3k2hA1 ASN 303 HA -0.05 0.05 0.28 -0.75 4.76 4.29 3k2hA1 ASN 303 HB2 -0.03 0.16 -0.15 -0.04 2.88 2.81 3k2hA1 ASN 303 HB3 -0.03 -0.08 0.18 -0.04 2.79 2.82 3k2hA1 ASN 303 HD21 -0.02 -0.00 -0.06 -0.04 7.03 6.91 3k2hA1 ASN 303 HD22 -0.02 0.01 -0.16 -0.04 7.74 7.53 3k2hA1 VAL 304 H -0.10 0.47 -0.23 -0.55 8.24 7.83 3k2hA1 VAL 304 HA -0.06 0.11 0.78 -0.75 4.13 4.20 3k2hA1 VAL 304 HB -0.16 0.03 0.02 -0.04 2.12 1.97 3k2hA1 VAL 304 HG13 -0.08 -0.05 -0.03 -0.04 0.97 0.77 3k2hA1 VAL 304 HG23 -0.07 0.06 -0.17 -0.04 0.95 0.72 3k2hA1 ARG 305 H -0.07 0.20 0.06 -0.55 8.46 8.09 3k2hA1 ARG 305 HA -0.11 0.19 0.73 -0.75 4.34 4.39 3k2hA1 ARG 305 HB2 -0.07 0.06 0.01 -0.04 1.90 1.86 3k2hA1 ARG 305 HB3 -0.07 -0.02 0.10 -0.04 1.80 1.77 3k2hA1 ARG 305 HG2 -0.07 0.05 -0.29 -0.04 1.67 1.31 3k2hA1 ARG 305 HG3 -0.06 0.05 -0.31 -0.04 1.67 1.31 3k2hA1 ARG 305 HD2 -0.04 0.07 -0.08 -0.04 3.22 3.14 3k2hA1 ARG 305 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 3k2hA1 ILE 306 H -0.12 0.12 -0.09 -0.55 8.25 7.61 3k2hA1 ILE 306 HA -0.25 0.12 0.42 -0.75 4.18 3.71 3k2hA1 ILE 306 HB -0.47 0.04 0.03 -0.04 1.89 1.45 3k2hA1 ILE 306 HG12 -0.10 -0.06 -0.05 -0.04 1.49 1.24 3k2hA1 ILE 306 HG13 -0.37 0.04 -0.24 -0.04 1.21 0.60 3k2hA1 ILE 306 HG23 -0.15 0.00 0.03 -0.04 0.93 0.77 3k2hA1 ILE 306 HD13 0.07 0.02 -0.08 -0.04 0.88 0.85 3k2hA1 TRP 307 H -0.07 0.13 -0.32 -0.55 7.97 7.17 3k2hA1 TRP 307 HA -0.08 0.21 0.71 -0.75 4.62 4.70 3k2hA1 TRP 307 HB2 -0.38 0.01 -0.01 -0.04 3.23 2.81 3k2hA1 TRP 307 HB3 -0.06 0.02 0.04 -0.04 3.23 3.19 3k2hA1 TRP 307 HD1 -0.49 -0.02 -0.10 -0.04 7.22 6.57 3k2hA1 TRP 307 HE1 0.20 0.01 -0.08 -0.04 10.20 10.30 3k2hA1 TRP 307 HE3 0.08 -0.05 -0.01 -0.04 7.59 7.56 3k2hA1 TRP 307 HZ2 0.43 -0.03 -0.03 -0.04 7.44 7.77 3k2hA1 TRP 307 HZ3 0.15 0.08 -0.04 -0.04 7.13 7.28 3k2hA1 TRP 307 HH2 0.41 0.05 -0.03 -0.04 7.19 7.58 3k2hA1 GLU 308 H -0.06 0.42 -0.35 -0.55 8.60 8.06 3k2hA1 GLU 308 HA 0.07 0.05 0.18 -0.75 4.29 3.83 3k2hA1 GLU 308 HB2 -0.08 -0.01 0.08 -0.04 2.09 2.04 3k2hA1 GLU 308 HB3 -0.04 0.17 0.15 -0.04 1.99 2.23 3k2hA1 GLU 308 HG2 0.07 -0.00 -0.27 -0.04 2.34 2.10 3k2hA1 GLU 308 HG3 0.14 -0.04 -0.02 -0.04 2.34 2.38 3k2hA1 LEU 309 H -0.08 0.19 -0.15 -0.55 8.37 7.79 3k2hA1 LEU 309 HA -0.02 0.06 0.36 -0.75 4.35 3.99 3k2hA1 LEU 309 HB2 -0.15 0.02 0.02 -0.04 1.64 1.49 3k2hA1 LEU 309 HB3 -0.11 0.03 0.00 -0.04 1.64 1.51 3k2hA1 LEU 309 HG -0.06 -0.03 0.02 -0.04 1.64 1.52 3k2hA1 LEU 309 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.82 3k2hA1 LEU 309 HD23 -0.01 0.01 0.00 -0.04 0.89 0.84 3k2hA1 ASN 310 H -0.14 0.10 -0.34 -0.55 8.53 7.60 3k2hA1 ASN 310 HA -1.22 0.16 0.60 -0.75 4.76 3.55 3k2hA1 ASN 310 HB2 0.16 0.01 -0.00 -0.04 2.88 3.00 3k2hA1 ASN 310 HB3 -0.10 0.09 0.03 -0.04 2.79 2.77 3k2hA1 ASN 310 HD21 -0.21 -0.08 -0.02 -0.04 7.03 6.68 3k2hA1 ASN 310 HD22 -0.95 0.15 -0.01 -0.04 7.74 6.89 3k2hA1 GLY 311 H 0.10 0.28 -0.37 -0.55 8.43 7.89 3k2hA1 GLY 311 HA2 0.12 0.26 0.77 -0.51 4.01 4.65 3k2hA1 GLY 311 HA3 0.25 -0.10 0.29 -0.51 4.01 3.94 3k2hA1 ARG 312 H 0.04 0.24 -0.13 -0.55 8.46 8.07 3k2hA1 ARG 312 HA -0.16 0.02 0.47 -0.75 4.34 3.91 3k2hA1 ARG 312 HB2 0.06 0.19 0.19 -0.04 1.90 2.30 3k2hA1 ARG 312 HB3 0.08 -0.06 0.11 -0.04 1.80 1.89 3k2hA1 ARG 312 HG2 0.04 -0.09 0.06 -0.04 1.67 1.64 3k2hA1 ARG 312 HG3 -0.00 -0.09 0.17 -0.04 1.67 1.71 3k2hA1 ARG 312 HD2 0.06 0.01 0.02 -0.04 3.22 3.27 3k2hA1 ARG 312 HD3 0.08 0.05 -0.03 -0.04 3.22 3.28 3k2hA1 ARG 313 H -0.04 0.13 0.20 -0.55 8.46 8.20 3k2hA1 ARG 313 HA 0.02 0.18 0.38 -0.75 4.34 4.16 3k2hA1 ARG 313 HB2 -0.01 0.02 0.18 -0.04 1.90 2.05 3k2hA1 ARG 313 HB3 0.01 -0.06 0.17 -0.04 1.80 1.88 3k2hA1 ARG 313 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 3k2hA1 ARG 313 HG3 0.03 0.01 -0.22 -0.04 1.67 1.45 3k2hA1 ARG 313 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 3k2hA1 ARG 313 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 3k2hA1 ASP 314 H 0.06 0.05 -0.13 -0.55 8.40 7.83 3k2hA1 ASP 314 HA 0.04 0.10 0.37 -0.75 4.63 4.39 3k2hA1 ASP 314 HB2 0.05 0.07 0.02 -0.04 2.71 2.81 3k2hA1 ASP 314 HB3 0.04 0.01 0.07 -0.04 2.70 2.79 3k2hA1 PHE 315 H 0.22 0.06 -0.26 -0.55 8.34 7.81 3k2hA1 PHE 315 HA 0.05 0.06 0.37 -0.75 4.62 4.34 3k2hA1 PHE 315 HB2 0.04 -0.06 0.11 -0.04 3.15 3.20 3k2hA1 PHE 315 HB3 0.05 0.07 0.04 -0.04 3.06 3.18 3k2hA1 PHE 315 HD2 0.06 0.01 -0.16 -0.04 7.28 7.15 3k2hA1 PHE 315 HE2 0.08 0.03 0.01 -0.04 7.38 7.46 3k2hA1 PHE 315 HZ 0.12 0.08 0.05 -0.04 7.32 7.52 3k2hA1 LEU 316 H 0.24 0.53 -0.19 -0.55 8.37 8.40 3k2hA1 LEU 316 HA 0.25 0.08 0.44 -0.75 4.35 4.36 3k2hA1 LEU 316 HB2 0.11 0.02 0.07 -0.04 1.64 1.80 3k2hA1 LEU 316 HB3 0.18 0.17 0.03 -0.04 1.64 1.98 3k2hA1 LEU 316 HG 0.16 0.07 -0.32 -0.04 1.64 1.51 3k2hA1 LEU 316 HD13 0.03 -0.06 -0.14 -0.04 0.93 0.71 3k2hA1 LEU 316 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 3k2hA1 ASP 317 H 0.06 0.61 -0.13 -0.55 8.40 8.39 3k2hA1 ASP 317 HA 0.02 -0.04 0.09 -0.75 4.63 3.94 3k2hA1 ASP 317 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 3k2hA1 ASP 317 HB3 -0.00 -0.05 -0.03 -0.04 2.70 2.57 3k2hA1 LYS 318 H -0.04 0.59 -0.17 -0.55 8.42 8.25 3k2hA1 LYS 318 HA -0.06 0.01 0.32 -0.75 4.32 3.84 3k2hA1 LYS 318 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 3k2hA1 LYS 318 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 3k2hA1 LYS 318 HG2 -0.13 0.03 0.10 -0.04 1.46 1.42 3k2hA1 LYS 318 HG3 -0.21 0.09 -0.26 -0.04 1.46 1.04 3k2hA1 LYS 318 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 3k2hA1 LYS 318 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 3k2hA1 LYS 318 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3k2hA1 LYS 318 HE3 0.07 -0.08 -0.11 -0.04 2.99 2.83 3k2hA1 ASN 319 H -0.14 0.39 -0.40 -0.55 8.53 7.83 3k2hA1 ASN 319 HA -0.17 0.15 0.92 -0.75 4.76 4.91 3k2hA1 ASN 319 HB2 -0.07 0.10 0.18 -0.04 2.88 3.05 3k2hA1 ASN 319 HB3 -0.03 -0.01 0.23 -0.04 2.79 2.94 3k2hA1 ASN 319 HD21 -0.73 -0.12 -0.01 -0.04 7.03 6.13 3k2hA1 ASN 319 HD22 -1.31 0.27 0.05 -0.04 7.74 6.71 3k2hA1 GLY 320 H -0.14 0.52 -0.32 -0.55 8.43 7.95 3k2hA1 GLY 320 HA2 -0.15 -0.02 0.34 -0.51 4.01 3.67 3k2hA1 GLY 320 HA3 -0.31 0.07 0.50 -0.51 4.01 3.76 3k2hA1 PHE 321 H -0.08 0.64 -0.32 -0.55 8.34 8.02 3k2hA1 PHE 321 HA -0.02 0.07 0.63 -0.75 4.62 4.56 3k2hA1 PHE 321 HB2 -0.00 -0.05 0.12 -0.04 3.15 3.18 3k2hA1 PHE 321 HB3 0.01 -0.10 0.11 -0.04 3.06 3.04 3k2hA1 PHE 321 HD2 -0.04 -0.07 -0.01 -0.04 7.28 7.12 3k2hA1 PHE 321 HE2 -0.04 0.01 0.00 -0.04 7.38 7.31 3k2hA1 PHE 321 HZ -0.05 0.11 -0.24 -0.04 7.32 7.10 3k2hA1 THR 322 H 0.00 0.47 -0.29 -0.55 8.28 7.92 3k2hA1 THR 322 HA 0.04 0.10 0.33 -0.75 4.39 4.11 3k2hA1 THR 322 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 3k2hA1 THR 322 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 3k2hA1 ASP 323 H 0.06 0.11 -0.14 -0.55 8.40 7.88 3k2hA1 ASP 323 HA 0.04 0.15 0.69 -0.75 4.63 4.76 3k2hA1 ASP 323 HB2 0.06 0.04 -0.01 -0.04 2.71 2.75 3k2hA1 ASP 323 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 3k2hA1 ARG 324 H 0.11 0.22 -0.49 -0.55 8.46 7.75 3k2hA1 ARG 324 HA 0.07 -0.01 0.53 -0.75 4.34 4.17 3k2hA1 ARG 324 HB2 0.16 -0.06 0.03 -0.04 1.90 1.98 3k2hA1 ARG 324 HB3 0.11 0.13 0.07 -0.04 1.80 2.07 3k2hA1 ARG 324 HG2 -0.11 0.08 0.04 -0.04 1.67 1.64 3k2hA1 ARG 324 HG3 0.00 0.11 0.03 -0.04 1.67 1.77 3k2hA1 ARG 324 HD2 0.00 -0.12 0.02 -0.04 3.22 3.09 3k2hA1 ARG 324 HD3 0.05 -0.11 0.10 -0.04 3.22 3.22 3k2hA1 GLU 325 H 0.05 0.05 0.19 -0.55 8.60 8.34 3k2hA1 GLU 325 HA 0.04 0.07 0.51 -0.75 4.29 4.16 3k2hA1 GLU 325 HB2 0.08 0.04 0.15 -0.04 2.09 2.32 3k2hA1 GLU 325 HB3 0.05 -0.10 0.11 -0.04 1.99 2.01 3k2hA1 GLU 325 HG2 0.08 0.17 -0.10 -0.04 2.34 2.45 3k2hA1 GLU 325 HG3 0.07 -0.03 0.11 -0.04 2.34 2.45 3k2hA1 GLU 326 H 0.01 0.08 0.17 -0.55 8.60 8.32 3k2hA1 GLU 326 HA -0.09 0.23 0.45 -0.75 4.29 4.12 3k2hA1 GLU 326 HB2 -0.06 0.03 0.18 -0.04 2.09 2.20 3k2hA1 GLU 326 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.99 3k2hA1 GLU 326 HG2 -0.93 -0.00 -0.13 -0.04 2.34 1.24 3k2hA1 GLU 326 HG3 -0.32 0.11 0.18 -0.04 2.34 2.27 3k2hA1 HIS 327 H -0.22 0.78 0.27 -0.55 8.41 8.70 3k2hA1 HIS 327 HA 0.07 0.02 0.35 -0.75 4.63 4.31 3k2hA1 HIS 327 HB2 0.06 0.22 0.14 -0.04 3.26 3.63 3k2hA1 HIS 327 HB3 0.07 -0.32 0.21 -0.04 3.20 3.11 3k2hA1 HIS 327 HD2 0.06 0.00 -0.03 -0.04 6.97 6.96 3k2hA1 HIS 327 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 3k2hA1 ASP 328 H 0.04 0.57 -0.54 -0.55 8.40 7.92 3k2hA1 ASP 328 HA 0.04 0.08 0.98 -0.75 4.63 4.98 3k2hA1 ASP 328 HB2 -0.01 -0.07 0.10 -0.04 2.71 2.69 3k2hA1 ASP 328 HB3 0.01 0.21 0.22 -0.04 2.70 3.10 3k2hA1 LEU 329 H 0.03 0.47 0.18 -0.55 8.37 8.50 3k2hA1 LEU 329 HA -0.06 0.15 0.48 -0.75 4.35 4.17 3k2hA1 LEU 329 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 3k2hA1 LEU 329 HB3 -0.08 -0.06 0.10 -0.04 1.64 1.56 3k2hA1 LEU 329 HG 0.15 -0.01 -0.09 -0.04 1.64 1.65 3k2hA1 LEU 329 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.93 3k2hA1 LEU 329 HD23 0.23 0.04 -0.19 -0.04 0.89 0.93 3k2hA1 GLY 330 H -0.14 -0.06 -0.27 -0.55 8.43 7.41 3k2hA1 GLY 330 HA2 -0.73 0.01 0.22 -0.51 4.01 3.01 3k2hA1 GLY 330 HA3 -0.52 0.41 0.64 -0.51 4.01 4.03 3k2hA1 PRO 331 HA -0.85 0.03 0.22 -0.51 4.44 3.33 3k2hA1 PRO 331 HB2 -0.37 0.01 0.17 -0.04 2.28 2.04 3k2hA1 PRO 331 HB3 -1.41 -0.00 0.03 -0.04 2.02 0.59 3k2hA1 PRO 331 HG2 -0.43 0.11 0.01 -0.04 2.03 1.68 3k2hA1 PRO 331 HG3 -0.55 0.04 0.06 -0.04 2.03 1.53 3k2hA1 PRO 331 HD2 -0.54 0.21 -0.31 -0.04 3.68 3.00 3k2hA1 PRO 331 HD3 -1.02 0.13 0.08 -0.04 3.65 2.80 3k2hA1 ILE 332 H -0.37 0.48 0.02 -0.55 8.25 7.83 3k2hA1 ILE 332 HA -0.35 0.23 0.56 -0.75 4.18 3.87 3k2hA1 ILE 332 HB -0.51 -0.11 0.16 -0.04 1.89 1.39 3k2hA1 ILE 332 HG12 -0.31 0.19 -0.06 -0.04 1.49 1.27 3k2hA1 ILE 332 HG13 -0.35 -0.11 -0.08 -0.04 1.21 0.63 3k2hA1 ILE 332 HG23 -0.27 0.04 -0.21 -0.04 0.93 0.45 3k2hA1 ILE 332 HD13 -0.37 -0.01 -0.01 -0.04 0.88 0.45 3k2hA1 TYR 333 H -0.52 0.14 0.10 -0.55 8.29 7.47 3k2hA1 TYR 333 HA -0.24 0.07 0.18 -0.75 4.56 3.81 3k2hA1 TYR 333 HB2 -0.93 -0.02 0.12 -0.04 3.06 2.19 3k2hA1 TYR 333 HB3 -1.27 0.05 0.00 -0.04 2.98 1.72 3k2hA1 TYR 333 HD2 -0.21 0.03 0.05 -0.04 7.15 6.98 3k2hA1 TYR 333 HE2 -0.23 0.08 0.01 -0.04 6.85 6.67 3k2hA1 GLY 334 H -0.42 0.13 -0.08 -0.55 8.43 7.52 3k2hA1 GLY 334 HA2 -0.35 0.20 0.39 -0.51 4.01 3.74 3k2hA1 GLY 334 HA3 -0.36 0.15 0.06 -0.51 4.01 3.36 3k2hA1 PHE 335 H -0.04 0.11 -0.43 -0.55 8.34 7.43 3k2hA1 PHE 335 HA 0.03 0.12 0.32 -0.75 4.62 4.33 3k2hA1 PHE 335 HB2 -0.10 -0.03 -0.07 -0.04 3.15 2.91 3k2hA1 PHE 335 HB3 -0.20 0.08 -0.11 -0.04 3.06 2.79 3k2hA1 PHE 335 HD2 -0.29 0.06 -0.17 -0.04 7.28 6.85 3k2hA1 PHE 335 HE2 -0.81 -0.01 -0.14 -0.04 7.38 6.38 3k2hA1 PHE 335 HZ -0.16 0.08 -0.50 -0.04 7.32 6.70 3k2hA1 GLN 336 H 0.06 0.48 -0.19 -0.55 8.47 8.27 3k2hA1 GLN 336 HA -0.03 -0.01 0.38 -0.75 4.36 3.95 3k2hA1 GLN 336 HB2 0.23 -0.02 0.06 -0.04 2.15 2.38 3k2hA1 GLN 336 HB3 0.26 0.02 0.11 -0.04 2.02 2.36 3k2hA1 GLN 336 HG2 -0.00 0.22 -0.04 -0.04 2.40 2.54 3k2hA1 GLN 336 HG3 -0.03 0.14 0.13 -0.04 2.39 2.59 3k2hA1 GLN 336 HE21 -0.04 -0.12 0.04 -0.04 6.97 6.81 3k2hA1 GLN 336 HE22 -0.08 0.57 0.14 -0.04 7.69 8.28 3k2hA1 TRP 337 H 0.35 0.79 -0.05 -0.55 7.97 8.51 3k2hA1 TRP 337 HA 0.04 -0.06 0.41 -0.75 4.62 4.25 3k2hA1 TRP 337 HB2 0.03 0.22 0.07 -0.04 3.23 3.51 3k2hA1 TRP 337 HB3 0.06 -0.09 -0.05 -0.04 3.23 3.11 3k2hA1 TRP 337 HD1 0.13 -0.05 -0.13 -0.04 7.22 7.12 3k2hA1 TRP 337 HE1 0.37 -0.02 -0.13 -0.04 10.20 10.38 3k2hA1 TRP 337 HE3 0.13 0.09 -0.22 -0.04 7.59 7.55 3k2hA1 TRP 337 HZ2 -0.05 -0.02 -0.10 -0.04 7.44 7.24 3k2hA1 TRP 337 HZ3 0.10 0.03 -0.12 -0.04 7.13 7.10 3k2hA1 TRP 337 HH2 -0.19 -0.02 -0.09 -0.04 7.19 6.85 3k2hA1 ARG 338 H 0.03 0.39 -0.32 -0.55 8.46 8.01 3k2hA1 ARG 338 HA -0.10 -0.08 0.82 -0.75 4.34 4.22 3k2hA1 ARG 338 HB2 -0.34 0.12 0.02 -0.04 1.90 1.65 3k2hA1 ARG 338 HB3 -0.41 -0.07 0.06 -0.04 1.80 1.33 3k2hA1 ARG 338 HG2 0.09 0.14 0.03 -0.04 1.67 1.89 3k2hA1 ARG 338 HG3 0.01 0.07 -0.13 -0.04 1.67 1.58 3k2hA1 ARG 338 HD2 0.18 -0.17 -0.40 -0.04 3.22 2.78 3k2hA1 ARG 338 HD3 0.20 0.19 -0.01 -0.04 3.22 3.56 3k2hA1 HIS 339 H -0.20 0.38 0.03 -0.55 8.41 8.07 3k2hA1 HIS 339 HA -0.14 0.22 0.63 -0.75 4.63 4.58 3k2hA1 HIS 339 HB2 -1.12 0.01 0.04 -0.04 3.26 2.15 3k2hA1 HIS 339 HB3 -0.45 -0.10 0.06 -0.04 3.20 2.68 3k2hA1 HIS 339 HD2 -0.08 0.01 -0.09 -0.04 6.97 6.77 3k2hA1 HIS 339 HE1 0.06 -0.21 -0.13 -0.04 7.75 7.43 3k2hA1 PHE 340 H 0.04 0.41 0.17 -0.55 8.34 8.42 3k2hA1 PHE 340 HA -0.13 -0.03 0.45 -0.75 4.62 4.16 3k2hA1 PHE 340 HB2 -0.04 0.29 0.31 -0.04 3.15 3.67 3k2hA1 PHE 340 HB3 -0.05 -0.07 0.25 -0.04 3.06 3.14 3k2hA1 PHE 340 HD2 0.01 0.10 -0.20 -0.04 7.28 7.14 3k2hA1 PHE 340 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 3k2hA1 PHE 340 HZ 0.04 -0.06 0.01 -0.04 7.32 7.27 3k2hA1 GLY 341 H -0.27 0.15 0.25 -0.55 8.43 8.01 3k2hA1 GLY 341 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.83 3k2hA1 GLY 341 HA3 0.18 0.10 0.66 -0.51 4.01 4.44 3k2hA1 ALA 342 H -0.05 0.56 -0.21 -0.55 8.40 8.15 3k2hA1 ALA 342 HA 0.09 -0.00 0.58 -0.75 4.34 4.26 3k2hA1 ALA 342 HB3 0.02 0.02 -0.16 -0.04 1.41 1.25 3k2hA1 GLU 343 H 0.15 0.11 0.10 -0.55 8.60 8.41 3k2hA1 GLU 343 HA 0.12 0.11 0.64 -0.75 4.29 4.41 3k2hA1 GLU 343 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 3k2hA1 GLU 343 HB3 0.10 -0.04 0.10 -0.04 1.99 2.11 3k2hA1 GLU 343 HG2 0.06 0.12 -0.16 -0.04 2.34 2.32 3k2hA1 GLU 343 HG3 0.05 0.00 -0.00 -0.04 2.34 2.35 3k2hA1 TYR 344 H 0.09 0.18 0.11 -0.55 8.29 8.12 3k2hA1 TYR 344 HA -0.24 0.03 0.39 -0.75 4.56 3.99 3k2hA1 TYR 344 HB2 -0.84 0.03 0.03 -0.04 3.06 2.24 3k2hA1 TYR 344 HB3 -0.31 0.04 0.10 -0.04 2.98 2.77 3k2hA1 TYR 344 HD2 -1.25 0.10 -0.24 -0.04 7.15 5.72 3k2hA1 TYR 344 HE2 -0.29 0.02 -0.21 -0.04 6.85 6.33 3k2hA1 LEU 345 H -0.10 0.12 0.13 -0.55 8.37 7.98 3k2hA1 LEU 345 HA -0.04 0.20 0.83 -0.75 4.35 4.59 3k2hA1 LEU 345 HB2 -0.15 -0.20 0.24 -0.04 1.64 1.49 3k2hA1 LEU 345 HB3 -0.07 0.01 0.06 -0.04 1.64 1.60 3k2hA1 LEU 345 HG 0.03 0.14 -0.10 -0.04 1.64 1.67 3k2hA1 LEU 345 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 3k2hA1 LEU 345 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 3k2hA1 ASP 346 H -0.27 0.14 0.21 -0.55 8.40 7.94 3k2hA1 ASP 346 HA -0.27 0.22 0.34 -0.75 4.63 4.16 3k2hA1 ASP 346 HB2 -0.06 -0.09 0.23 -0.04 2.71 2.74 3k2hA1 ASP 346 HB3 -0.04 0.24 0.03 -0.04 2.70 2.88 3k2hA1 MET 347 H -0.17 0.20 0.14 -0.55 8.47 8.10 3k2hA1 MET 347 HA -0.02 0.16 0.21 -0.75 4.52 4.12 3k2hA1 MET 347 HB2 -0.03 -0.06 0.00 -0.04 2.15 2.02 3k2hA1 MET 347 HB3 0.00 -0.00 0.10 -0.04 2.03 2.09 3k2hA1 MET 347 HG2 -0.47 -0.03 0.05 -0.04 2.63 2.13 3k2hA1 MET 347 HG3 -0.62 0.07 -0.25 -0.04 2.56 1.72 3k2hA1 MET 347 HE3 0.02 0.04 -0.08 -0.04 2.10 2.04 3k2hA1 HIS 348 H -0.16 -0.05 -0.51 -0.55 8.41 7.14 3k2hA1 HIS 348 HA -0.01 0.20 0.74 -0.75 4.63 4.80 3k2hA1 HIS 348 HB2 -0.06 -0.02 -0.07 -0.04 3.26 3.08 3k2hA1 HIS 348 HB3 -0.04 0.04 0.04 -0.04 3.20 3.20 3k2hA1 HIS 348 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.91 3k2hA1 HIS 348 HE1 0.04 0.00 -0.05 -0.04 7.75 7.69 3k2hA1 ALA 349 H -0.16 0.17 -0.10 -0.55 8.40 7.77 3k2hA1 ALA 349 HA -0.22 0.04 0.40 -0.75 4.34 3.80 3k2hA1 ALA 349 HB3 -0.59 0.02 0.09 -0.04 1.41 0.89 3k2hA1 ASP 350 H -0.27 0.12 0.17 -0.55 8.40 7.87 3k2hA1 ASP 350 HA -0.16 0.10 0.74 -0.75 4.63 4.56 3k2hA1 ASP 350 HB2 -0.10 0.04 0.15 -0.04 2.71 2.76 3k2hA1 ASP 350 HB3 -0.13 0.01 0.22 -0.04 2.70 2.75 3k2hA1 TYR 351 H -0.10 0.21 0.07 -0.55 8.29 7.92 3k2hA1 TYR 351 HA -0.13 0.21 0.78 -0.75 4.56 4.67 3k2hA1 TYR 351 HB2 -0.73 0.04 -0.00 -0.04 3.06 2.32 3k2hA1 TYR 351 HB3 -0.73 0.05 0.09 -0.04 2.98 2.35 3k2hA1 TYR 351 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 3k2hA1 TYR 351 HE2 -0.12 0.16 -0.01 -0.04 6.85 6.83 3k2hA1 THR 352 H -0.01 0.01 -0.16 -0.55 8.28 7.57 3k2hA1 THR 352 HA 0.17 0.05 0.34 -0.75 4.39 4.19 3k2hA1 THR 352 HB 0.02 0.01 0.06 -0.04 4.32 4.38 3k2hA1 THR 352 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 3k2hA1 GLY 353 H 0.14 0.12 0.20 -0.55 8.43 8.34 3k2hA1 GLY 353 HA2 0.08 -0.00 0.35 -0.51 4.01 3.93 3k2hA1 GLY 353 HA3 0.06 0.01 0.42 -0.51 4.01 3.98 3k2hA1 LYS 354 H 0.15 0.56 -0.34 -0.55 8.42 8.24 3k2hA1 LYS 354 HA 0.08 0.13 0.98 -0.75 4.32 4.76 3k2hA1 LYS 354 HB2 0.11 0.04 0.03 -0.04 1.87 2.00 3k2hA1 LYS 354 HB3 0.10 -0.13 0.05 -0.04 1.79 1.78 3k2hA1 LYS 354 HG2 0.06 0.02 -0.15 -0.04 1.46 1.35 3k2hA1 LYS 354 HG3 0.05 0.12 -0.32 -0.04 1.46 1.27 3k2hA1 LYS 354 HD2 0.12 -0.01 0.02 -0.04 1.69 1.78 3k2hA1 LYS 354 HD3 0.08 -0.07 0.02 -0.04 1.68 1.66 3k2hA1 LYS 354 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.98 3k2hA1 LYS 354 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 3k2hA1 GLY 355 H 0.07 0.04 0.06 -0.55 8.43 8.06 3k2hA1 GLY 355 HA2 0.06 0.02 0.14 -0.51 4.01 3.72 3k2hA1 GLY 355 HA3 0.03 0.12 0.22 -0.51 4.01 3.86 3k2hA1 ILE 356 H 0.08 0.59 0.02 -0.55 8.25 8.38 3k2hA1 ILE 356 HA 0.01 0.11 0.68 -0.75 4.18 4.23 3k2hA1 ILE 356 HB 0.02 0.03 0.15 -0.04 1.89 2.06 3k2hA1 ILE 356 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.39 3k2hA1 ILE 356 HG13 0.04 -0.04 -0.23 -0.04 1.21 0.94 3k2hA1 ILE 356 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.62 3k2hA1 ILE 356 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 3k2hA1 ASP 357 H -0.03 0.16 0.05 -0.55 8.40 8.04 3k2hA1 ASP 357 HA -0.10 0.21 0.67 -0.75 4.63 4.66 3k2hA1 ASP 357 HB2 -0.07 0.19 0.14 -0.04 2.71 2.92 3k2hA1 ASP 357 HB3 -0.04 -0.08 0.25 -0.04 2.70 2.79 3k2hA1 GLN 358 H -0.03 0.47 0.05 -0.55 8.47 8.42 3k2hA1 GLN 358 HA -0.09 0.00 0.36 -0.75 4.36 3.87 3k2hA1 GLN 358 HB2 -0.08 0.14 0.26 -0.04 2.15 2.43 3k2hA1 GLN 358 HB3 -0.19 -0.03 0.12 -0.04 2.02 1.88 3k2hA1 GLN 358 HG2 -0.17 -0.04 0.09 -0.04 2.40 2.24 3k2hA1 GLN 358 HG3 -0.04 0.14 0.13 -0.04 2.39 2.58 3k2hA1 GLN 358 HE21 0.19 0.43 0.06 -0.04 6.97 7.60 3k2hA1 GLN 358 HE22 0.20 0.47 0.10 -0.04 7.69 8.41 3k2hA1 LEU 359 H -0.01 0.54 -0.02 -0.55 8.37 8.33 3k2hA1 LEU 359 HA -0.08 0.03 0.32 -0.75 4.35 3.87 3k2hA1 LEU 359 HB2 0.06 0.02 0.05 -0.04 1.64 1.72 3k2hA1 LEU 359 HB3 0.07 0.02 0.04 -0.04 1.64 1.72 3k2hA1 LEU 359 HG 0.05 -0.02 -0.20 -0.04 1.64 1.42 3k2hA1 LEU 359 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3k2hA1 LEU 359 HD23 0.23 0.01 -0.06 -0.04 0.89 1.03 3k2hA1 ALA 360 H -0.02 0.15 -0.17 -0.55 8.40 7.82 3k2hA1 ALA 360 HA -0.01 0.03 0.45 -0.75 4.34 4.05 3k2hA1 ALA 360 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 3k2hA1 GLU 361 H -0.04 0.58 -0.12 -0.55 8.60 8.46 3k2hA1 GLU 361 HA -0.03 0.02 0.37 -0.75 4.29 3.89 3k2hA1 GLU 361 HB2 -0.06 0.08 0.14 -0.04 2.09 2.20 3k2hA1 GLU 361 HB3 -0.05 -0.03 -0.00 -0.04 1.99 1.86 3k2hA1 GLU 361 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 3k2hA1 GLU 361 HG3 -0.04 0.11 -0.02 -0.04 2.34 2.35 3k2hA1 ILE 362 H -0.06 0.69 -0.04 -0.55 8.25 8.29 3k2hA1 ILE 362 HA -0.04 0.02 0.46 -0.75 4.18 3.87 3k2hA1 ILE 362 HB -0.03 0.06 0.03 -0.04 1.89 1.92 3k2hA1 ILE 362 HG12 -0.12 0.17 0.05 -0.04 1.49 1.55 3k2hA1 ILE 362 HG13 -0.15 -0.04 -0.36 -0.04 1.21 0.62 3k2hA1 ILE 362 HG23 0.10 -0.02 -0.20 -0.04 0.93 0.78 3k2hA1 ILE 362 HD13 -0.08 -0.03 0.02 -0.04 0.88 0.76 3k2hA1 ILE 363 H -0.05 0.53 -0.09 -0.55 8.25 8.09 3k2hA1 ILE 363 HA -0.12 0.04 0.42 -0.75 4.18 3.77 3k2hA1 ILE 363 HB -0.03 0.07 0.15 -0.04 1.89 2.04 3k2hA1 ILE 363 HG12 -0.10 0.01 0.03 -0.04 1.49 1.39 3k2hA1 ILE 363 HG13 -0.08 -0.02 0.04 -0.04 1.21 1.11 3k2hA1 ILE 363 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 3k2hA1 ILE 363 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 3k2hA1 ASN 364 H -0.04 0.47 -0.25 -0.55 8.53 8.17 3k2hA1 ASN 364 HA -0.03 0.07 0.49 -0.75 4.76 4.53 3k2hA1 ASN 364 HB2 -0.02 0.08 0.14 -0.04 2.88 3.04 3k2hA1 ASN 364 HB3 -0.03 0.05 0.10 -0.04 2.79 2.87 3k2hA1 ASN 364 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 3k2hA1 ASN 364 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 3k2hA1 ARG 365 H -0.04 0.55 -0.10 -0.55 8.46 8.31 3k2hA1 ARG 365 HA -0.03 -0.03 0.44 -0.75 4.34 3.98 3k2hA1 ARG 365 HB2 -0.03 0.07 0.11 -0.04 1.90 2.01 3k2hA1 ARG 365 HB3 -0.03 0.04 0.07 -0.04 1.80 1.84 3k2hA1 ARG 365 HG2 -0.02 0.09 0.03 -0.04 1.67 1.72 3k2hA1 ARG 365 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 3k2hA1 ARG 365 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.04 3k2hA1 ARG 365 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 3k2hA1 ILE 366 H -0.05 0.59 -0.23 -0.55 8.25 8.00 3k2hA1 ILE 366 HA -0.04 0.00 0.24 -0.75 4.18 3.62 3k2hA1 ILE 366 HB -0.10 0.13 0.11 -0.04 1.89 1.98 3k2hA1 ILE 366 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.32 3k2hA1 ILE 366 HG13 -0.05 0.07 -0.00 -0.04 1.21 1.18 3k2hA1 ILE 366 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 3k2hA1 ILE 366 HD13 -0.37 -0.04 -0.11 -0.04 0.88 0.31 3k2hA1 LYS 367 H -0.04 0.33 -0.35 -0.55 8.42 7.80 3k2hA1 LYS 367 HA -0.03 0.08 0.47 -0.75 4.32 4.08 3k2hA1 LYS 367 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 3k2hA1 LYS 367 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.67 3k2hA1 LYS 367 HG2 -0.03 0.02 0.08 -0.04 1.46 1.49 3k2hA1 LYS 367 HG3 -0.04 0.15 0.09 -0.04 1.46 1.62 3k2hA1 LYS 367 HD2 -0.03 -0.08 0.02 -0.04 1.69 1.56 3k2hA1 LYS 367 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3k2hA1 LYS 367 HE2 -0.02 0.26 0.08 -0.04 2.99 3.27 3k2hA1 LYS 367 HE3 -0.03 -0.05 -0.11 -0.04 2.99 2.76 3k2hA1 THR 368 H -0.03 0.37 -0.10 -0.55 8.28 7.97 3k2hA1 THR 368 HA -0.02 0.12 0.60 -0.75 4.39 4.34 3k2hA1 THR 368 HB -0.02 -0.08 0.05 -0.04 4.32 4.23 3k2hA1 THR 368 HG23 -0.02 0.04 -0.00 -0.04 1.22 1.20 3k2hA1 ASN 369 H -0.03 0.73 -0.06 -0.55 8.53 8.62 3k2hA1 ASN 369 HA -0.02 0.11 0.70 -0.75 4.76 4.79 3k2hA1 ASN 369 HB2 -0.02 0.02 -0.09 -0.04 2.88 2.75 3k2hA1 ASN 369 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 3k2hA1 ASN 369 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3k2hA1 ASN 369 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 3k2hA1 PRO 370 HA -0.04 0.09 0.50 -0.51 4.44 4.47 3k2hA1 PRO 370 HB2 -0.06 -0.07 0.01 -0.04 2.28 2.11 3k2hA1 PRO 370 HB3 -0.05 0.22 0.14 -0.04 2.02 2.30 3k2hA1 PRO 370 HG2 -0.04 -0.10 0.04 -0.04 2.03 1.89 3k2hA1 PRO 370 HG3 -0.03 0.07 0.02 -0.04 2.03 2.05 3k2hA1 PRO 370 HD2 -0.03 0.08 -0.05 -0.04 3.68 3.64 3k2hA1 PRO 370 HD3 -0.03 0.33 -0.28 -0.04 3.65 3.63 3k2hA1 ASN 371 H -0.04 0.07 -0.30 -0.55 8.53 7.72 3k2hA1 ASN 371 HA -0.08 0.21 0.68 -0.75 4.76 4.81 3k2hA1 ASN 371 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.81 3k2hA1 ASN 371 HB3 -0.03 -0.02 0.14 -0.04 2.79 2.84 3k2hA1 ASN 371 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 3k2hA1 ASN 371 HD22 -0.03 0.00 0.01 -0.04 7.74 7.68 3k2hA1 ASP 372 H -0.02 0.45 -0.39 -0.55 8.40 7.89 3k2hA1 ASP 372 HA -0.00 -0.00 0.55 -0.75 4.63 4.42 3k2hA1 ASP 372 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 3k2hA1 ASP 372 HB3 -0.01 0.14 0.05 -0.04 2.70 2.83 3k2hA1 ARG 373 H 0.01 0.11 0.13 -0.55 8.46 8.16 3k2hA1 ARG 373 HA 0.06 0.27 0.85 -0.75 4.34 4.76 3k2hA1 ARG 373 HB2 0.03 -0.04 0.10 -0.04 1.90 1.96 3k2hA1 ARG 373 HB3 0.05 -0.01 0.19 -0.04 1.80 1.99 3k2hA1 ARG 373 HG2 0.07 0.07 -0.08 -0.04 1.67 1.69 3k2hA1 ARG 373 HG3 0.03 0.13 -0.11 -0.04 1.67 1.68 3k2hA1 ARG 373 HD2 0.06 -0.03 0.02 -0.04 3.22 3.22 3k2hA1 ARG 373 HD3 0.05 0.01 0.00 -0.04 3.22 3.25 3k2hA1 ARG 374 H 0.01 0.10 -0.29 -0.55 8.46 7.72 3k2hA1 ARG 374 HA 0.00 0.23 0.80 -0.75 4.34 4.62 3k2hA1 ARG 374 HB2 -0.02 0.00 0.08 -0.04 1.90 1.92 3k2hA1 ARG 374 HB3 -0.03 0.01 0.20 -0.04 1.80 1.93 3k2hA1 ARG 374 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 3k2hA1 ARG 374 HG3 0.01 0.11 -0.11 -0.04 1.67 1.64 3k2hA1 ARG 374 HD2 0.01 -0.21 -0.27 -0.04 3.22 2.71 3k2hA1 ARG 374 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 3k2hA1 LEU 375 H 0.02 0.26 -0.25 -0.55 8.37 7.85 3k2hA1 LEU 375 HA -0.02 0.11 0.49 -0.75 4.35 4.18 3k2hA1 LEU 375 HB2 0.11 0.18 0.21 -0.04 1.64 2.11 3k2hA1 LEU 375 HB3 0.15 -0.05 0.10 -0.04 1.64 1.81 3k2hA1 LEU 375 HG 0.03 -0.09 -0.14 -0.04 1.64 1.40 3k2hA1 LEU 375 HD13 0.06 0.06 -0.07 -0.04 0.93 0.94 3k2hA1 LEU 375 HD23 0.00 0.03 -0.15 -0.04 0.89 0.73 3k2hA1 ILE 376 H -0.15 0.49 0.16 -0.55 8.25 8.20 3k2hA1 ILE 376 HA -0.44 0.29 0.96 -0.75 4.18 4.24 3k2hA1 ILE 376 HB -0.24 0.03 -0.02 -0.04 1.89 1.61 3k2hA1 ILE 376 HG12 -0.30 0.05 -0.23 -0.04 1.49 0.97 3k2hA1 ILE 376 HG13 -0.12 -0.16 -0.60 -0.04 1.21 0.29 3k2hA1 ILE 376 HG23 -0.84 -0.02 -0.29 -0.04 0.93 -0.26 3k2hA1 ILE 376 HD13 0.08 0.01 -0.10 -0.04 0.88 0.84 3k2hA1 VAL 377 H -0.97 0.60 0.32 -0.55 8.24 7.64 3k2hA1 VAL 377 HA -0.45 0.16 0.82 -0.75 4.13 3.90 3k2hA1 VAL 377 HB -2.28 -0.03 0.11 -0.04 2.12 -0.13 3k2hA1 VAL 377 HG13 -0.64 -0.01 -0.17 -0.04 0.97 0.11 3k2hA1 VAL 377 HG23 -0.46 0.01 -0.19 -0.04 0.95 0.27 3k2hA1 CYS 378 H -0.22 0.28 0.06 -0.55 8.50 8.07 3k2hA1 CYS 378 HA -0.04 0.15 1.03 -0.75 4.58 4.96 3k2hA1 CYS 378 HB2 -0.15 0.03 -0.06 -0.04 2.97 2.75 3k2hA1 CYS 378 HB3 -0.04 0.02 0.11 -0.04 2.97 3.02 3k2hA1 SER 379 H 0.34 0.64 0.18 -0.55 8.46 9.08 3k2hA1 SER 379 HA 0.31 0.18 0.76 -0.75 4.49 4.99 3k2hA1 SER 379 HB2 0.34 0.05 0.03 -0.04 3.95 4.32 3k2hA1 SER 379 HB3 0.13 -0.05 0.09 -0.04 3.93 4.05 3k2hA1 TRP 380 H 0.48 0.18 -0.06 -0.55 7.97 8.02 3k2hA1 TRP 380 HA 0.07 0.14 0.59 -0.75 4.62 4.67 3k2hA1 TRP 380 HB2 0.14 0.03 0.12 -0.04 3.23 3.48 3k2hA1 TRP 380 HB3 0.15 -0.01 0.19 -0.04 3.23 3.51 3k2hA1 TRP 380 HD1 0.06 -0.04 0.04 -0.04 7.22 7.24 3k2hA1 TRP 380 HE1 0.03 0.00 -0.02 -0.04 10.20 10.18 3k2hA1 TRP 380 HE3 0.07 -0.02 -0.03 -0.04 7.59 7.57 3k2hA1 TRP 380 HZ2 0.05 0.00 -0.02 -0.04 7.44 7.43 3k2hA1 TRP 380 HZ3 0.07 0.13 -0.16 -0.04 7.13 7.13 3k2hA1 TRP 380 HH2 0.07 0.01 -0.04 -0.04 7.19 7.18 3k2hA1 ASN 381 H -0.10 0.54 -0.19 -0.55 8.53 8.24 3k2hA1 ASN 381 HA 0.06 0.09 0.64 -0.75 4.76 4.79 3k2hA1 ASN 381 HB2 -0.71 0.09 0.04 -0.04 2.88 2.25 3k2hA1 ASN 381 HB3 -0.35 0.09 0.19 -0.04 2.79 2.68 3k2hA1 ASN 381 HD21 -0.61 0.03 0.06 -0.04 7.03 6.46 3k2hA1 ASN 381 HD22 -1.06 0.02 0.09 -0.04 7.74 6.75 3k2hA1 VAL 382 H 0.00 0.28 0.19 -0.55 8.24 8.17 3k2hA1 VAL 382 HA -0.34 0.07 0.17 -0.75 4.13 3.27 3k2hA1 VAL 382 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 3k2hA1 VAL 382 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 3k2hA1 VAL 382 HG23 0.20 0.05 0.07 -0.04 0.95 1.23 3k2hA1 SER 383 H -0.07 0.07 -0.11 -0.55 8.46 7.80 3k2hA1 SER 383 HA -0.06 0.10 0.54 -0.75 4.49 4.32 3k2hA1 SER 383 HB2 -0.09 -0.02 0.03 -0.04 3.95 3.83 3k2hA1 SER 383 HB3 -0.04 0.06 0.05 -0.04 3.93 3.95 3k2hA1 ASP 384 H -0.21 0.46 -0.32 -0.55 8.40 7.78 3k2hA1 ASP 384 HA -0.14 0.17 0.64 -0.75 4.63 4.55 3k2hA1 ASP 384 HB2 -0.24 0.06 0.12 -0.04 2.71 2.60 3k2hA1 ASP 384 HB3 -0.24 0.04 0.09 -0.04 2.70 2.54 3k2hA1 LEU 385 H -0.26 0.27 -0.14 -0.55 8.37 7.68 3k2hA1 LEU 385 HA -0.32 0.02 0.31 -0.75 4.35 3.60 3k2hA1 LEU 385 HB2 -0.22 0.07 0.10 -0.04 1.64 1.56 3k2hA1 LEU 385 HB3 -0.26 0.02 -0.03 -0.04 1.64 1.33 3k2hA1 LEU 385 HG -0.64 0.02 -0.07 -0.04 1.64 0.91 3k2hA1 LEU 385 HD13 -0.40 0.01 -0.00 -0.04 0.93 0.49 3k2hA1 LEU 385 HD23 -1.45 -0.01 -0.03 -0.04 0.89 -0.64 3k2hA1 LYS 386 H -0.09 0.15 -0.19 -0.55 8.42 7.74 3k2hA1 LYS 386 HA 0.02 0.11 0.45 -0.75 4.32 4.15 3k2hA1 LYS 386 HB2 -0.03 0.02 0.04 -0.04 1.87 1.86 3k2hA1 LYS 386 HB3 -0.02 0.03 0.09 -0.04 1.79 1.84 3k2hA1 LYS 386 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 3k2hA1 LYS 386 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 3k2hA1 LYS 386 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 3k2hA1 LYS 386 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 3k2hA1 LYS 386 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3k2hA1 LYS 386 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 3k2hA1 LYS 387 H -0.08 0.40 -0.38 -0.55 8.42 7.81 3k2hA1 LYS 387 HA 0.17 0.11 0.60 -0.75 4.32 4.44 3k2hA1 LYS 387 HB2 -0.22 0.15 0.11 -0.04 1.87 1.87 3k2hA1 LYS 387 HB3 -0.20 -0.11 0.12 -0.04 1.79 1.57 3k2hA1 LYS 387 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 3k2hA1 LYS 387 HG3 -0.01 -0.05 -0.07 -0.04 1.46 1.28 3k2hA1 LYS 387 HD2 -0.12 0.03 0.11 -0.04 1.69 1.66 3k2hA1 LYS 387 HD3 -0.07 -0.05 0.07 -0.04 1.68 1.58 3k2hA1 LYS 387 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.98 3k2hA1 LYS 387 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 3k2hA1 MET 388 H -0.06 0.47 -0.30 -0.55 8.47 8.04 3k2hA1 MET 388 HA -0.32 0.06 0.35 -0.75 4.52 3.85 3k2hA1 MET 388 HB2 -0.14 0.14 0.01 -0.04 2.15 2.13 3k2hA1 MET 388 HB3 -0.17 -0.14 -0.33 -0.04 2.03 1.35 3k2hA1 MET 388 HG2 -0.32 -0.07 -0.43 -0.04 2.63 1.76 3k2hA1 MET 388 HG3 -0.26 0.22 -0.15 -0.04 2.56 2.33 3k2hA1 MET 388 HE3 -0.29 0.03 -0.05 -0.04 2.10 1.74 3k2hA1 ALA 389 H -0.26 0.65 0.27 -0.55 8.40 8.52 3k2hA1 ALA 389 HA -0.26 0.10 0.43 -0.75 4.34 3.85 3k2hA1 ALA 389 HB3 0.04 -0.00 0.16 -0.04 1.41 1.57 3k2hA1 LEU 390 H 0.05 0.08 -0.27 -0.55 8.37 7.68 3k2hA1 LEU 390 HA 0.23 0.19 0.53 -0.75 4.35 4.55 3k2hA1 LEU 390 HB2 0.33 0.03 -0.17 -0.04 1.64 1.79 3k2hA1 LEU 390 HB3 0.48 -0.13 0.05 -0.04 1.64 2.00 3k2hA1 LEU 390 HG 0.31 0.18 -0.17 -0.04 1.64 1.92 3k2hA1 LEU 390 HD13 0.26 0.00 0.03 -0.04 0.93 1.19 3k2hA1 LEU 390 HD23 0.26 -0.06 -0.03 -0.04 0.89 1.02 3k2hA1 PRO 391 HA -0.12 0.07 0.38 -0.51 4.44 4.26 3k2hA1 PRO 391 HB2 0.33 -0.02 -0.05 -0.04 2.28 2.50 3k2hA1 PRO 391 HB3 -0.24 0.01 0.05 -0.04 2.02 1.80 3k2hA1 PRO 391 HG2 0.12 0.01 0.02 -0.04 2.03 2.14 3k2hA1 PRO 391 HG3 -0.06 0.15 0.05 -0.04 2.03 2.12 3k2hA1 PRO 391 HD2 0.18 0.05 0.11 -0.04 3.68 3.98 3k2hA1 PRO 391 HD3 0.10 0.36 -0.12 -0.04 3.65 3.95 3k2hA1 PRO 392 HA -0.20 -0.04 0.30 -0.51 4.44 3.99 3k2hA1 PRO 392 HB2 0.28 -0.04 -0.14 -0.04 2.28 2.34 3k2hA1 PRO 392 HB3 -0.27 0.05 -0.05 -0.04 2.02 1.71 3k2hA1 PRO 392 HG2 -0.05 0.23 -0.05 -0.04 2.03 2.12 3k2hA1 PRO 392 HG3 -0.63 -0.08 0.07 -0.04 2.03 1.35 3k2hA1 PRO 392 HD2 -0.15 0.09 0.16 -0.04 3.68 3.74 3k2hA1 PRO 392 HD3 -0.26 0.15 0.18 -0.04 3.65 3.68 3k2hA1 CYS 393 H 0.44 0.07 0.14 -0.55 8.50 8.60 3k2hA1 CYS 393 HA 0.29 0.14 0.79 -0.75 4.58 5.04 3k2hA1 CYS 393 HB2 0.43 -0.12 0.16 -0.04 2.97 3.40 3k2hA1 CYS 393 HB3 0.30 0.15 0.11 -0.04 2.97 3.49 3k2hA1 HIS 394 H 0.21 0.08 0.04 -0.55 8.41 8.21 3k2hA1 HIS 394 HA 0.24 0.23 0.81 -0.75 4.63 5.16 3k2hA1 HIS 394 HB2 0.12 0.05 0.01 -0.04 3.26 3.40 3k2hA1 HIS 394 HB3 0.14 0.01 0.03 -0.04 3.20 3.34 3k2hA1 HIS 394 HD2 0.30 -0.02 0.04 -0.04 6.97 7.24 3k2hA1 HIS 394 HE1 -1.10 0.02 -0.02 -0.04 7.75 6.60 3k2hA1 CYS 395 H 0.35 0.51 0.15 -0.55 8.50 8.97 3k2hA1 CYS 395 HA 0.42 0.14 0.53 -0.75 4.58 4.91 3k2hA1 CYS 395 HB2 0.48 -0.12 0.08 -0.04 2.97 3.37 3k2hA1 CYS 395 HB3 0.47 0.19 -0.18 -0.04 2.97 3.40 3k2hA1 PHE 396 H 0.46 0.28 -0.09 -0.55 8.34 8.43 3k2hA1 PHE 396 HA 0.10 0.17 0.93 -0.75 4.62 5.07 3k2hA1 PHE 396 HB2 0.07 0.03 -0.40 -0.04 3.15 2.80 3k2hA1 PHE 396 HB3 0.08 -0.06 0.04 -0.04 3.06 3.08 3k2hA1 PHE 396 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.09 3k2hA1 PHE 396 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 3k2hA1 PHE 396 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 3k2hA1 PHE 397 H -0.54 0.71 0.41 -0.55 8.34 8.36 3k2hA1 PHE 397 HA -0.02 0.28 0.66 -0.75 4.62 4.78 3k2hA1 PHE 397 HB2 -0.19 0.02 0.05 -0.04 3.15 2.99 3k2hA1 PHE 397 HB3 -0.09 -0.07 0.12 -0.04 3.06 2.98 3k2hA1 PHE 397 HD2 -0.29 -0.02 -0.24 -0.04 7.28 6.69 3k2hA1 PHE 397 HE2 -0.22 0.01 -0.14 -0.04 7.38 6.99 3k2hA1 PHE 397 HZ -1.34 -0.00 -0.10 -0.04 7.32 5.84 3k2hA1 GLN 398 H -0.04 0.47 0.34 -0.55 8.47 8.69 3k2hA1 GLN 398 HA -0.29 0.32 1.05 -0.75 4.36 4.69 3k2hA1 GLN 398 HB2 -0.06 -0.05 -0.28 -0.04 2.15 1.71 3k2hA1 GLN 398 HB3 0.04 -0.05 0.05 -0.04 2.02 2.01 3k2hA1 GLN 398 HG2 0.06 0.22 -0.25 -0.04 2.40 2.39 3k2hA1 GLN 398 HG3 -0.01 -0.07 -0.21 -0.04 2.39 2.05 3k2hA1 GLN 398 HE21 0.08 -0.03 -0.05 -0.04 6.97 6.93 3k2hA1 GLN 398 HE22 0.11 0.08 -0.08 -0.04 7.69 7.76 3k2hA1 PHE 399 H 0.02 0.64 0.35 -0.55 8.34 8.80 3k2hA1 PHE 399 HA 0.14 0.23 1.07 -0.75 4.62 5.31 3k2hA1 PHE 399 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 3k2hA1 PHE 399 HB3 0.07 0.03 0.11 -0.04 3.06 3.22 3k2hA1 PHE 399 HD2 0.05 0.13 -0.04 -0.04 7.28 7.37 3k2hA1 PHE 399 HE2 0.10 -0.04 -0.14 -0.04 7.38 7.26 3k2hA1 PHE 399 HZ 0.14 -0.04 -0.16 -0.04 7.32 7.21 3k2hA1 TYR 400 H 0.38 0.50 0.37 -0.55 8.29 8.99 3k2hA1 TYR 400 HA 0.09 0.18 0.72 -0.75 4.56 4.79 3k2hA1 TYR 400 HB2 0.07 0.09 -0.23 -0.04 3.06 2.95 3k2hA1 TYR 400 HB3 0.09 -0.10 -0.05 -0.04 2.98 2.89 3k2hA1 TYR 400 HD2 0.05 -0.02 -0.14 -0.04 7.15 7.00 3k2hA1 TYR 400 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 3k2hA1 VAL 401 H -0.47 0.34 0.22 -0.55 8.24 7.77 3k2hA1 VAL 401 HA -0.04 0.38 1.15 -0.75 4.13 4.87 3k2hA1 VAL 401 HB -0.15 0.08 0.13 -0.04 2.12 2.14 3k2hA1 VAL 401 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.65 3k2hA1 VAL 401 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.79 3k2hA1 SER 402 H -0.01 0.59 0.28 -0.55 8.46 8.77 3k2hA1 SER 402 HA -0.09 0.08 0.28 -0.75 4.49 4.00 3k2hA1 SER 402 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 3k2hA1 SER 402 HB3 -0.19 0.12 -0.04 -0.04 3.93 3.78 3k2hA1 ASP 403 H -0.00 0.18 0.12 -0.55 8.40 8.15 3k2hA1 ASP 403 HA 0.01 0.05 0.32 -0.75 4.63 4.25 3k2hA1 ASP 403 HB2 0.05 0.14 -0.02 -0.04 2.71 2.83 3k2hA1 ASP 403 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 3k2hA1 ASN 404 H -0.01 0.02 -0.36 -0.55 8.53 7.64 3k2hA1 ASN 404 HA -0.01 0.05 0.20 -0.75 4.76 4.25 3k2hA1 ASN 404 HB2 0.01 0.16 -0.09 -0.04 2.88 2.92 3k2hA1 ASN 404 HB3 0.01 0.02 0.23 -0.04 2.79 3.00 3k2hA1 ASN 404 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3k2hA1 ASN 404 HD22 0.01 0.02 -0.08 -0.04 7.74 7.66 3k2hA1 LYS 405 H 0.02 0.34 -0.40 -0.55 8.42 7.84 3k2hA1 LYS 405 HA 0.04 0.21 0.61 -0.75 4.32 4.42 3k2hA1 LYS 405 HB2 0.07 0.08 -0.04 -0.04 1.87 1.94 3k2hA1 LYS 405 HB3 0.07 -0.09 -0.49 -0.04 1.79 1.25 3k2hA1 LYS 405 HG2 0.04 -0.08 -0.26 -0.04 1.46 1.13 3k2hA1 LYS 405 HG3 0.04 0.17 -0.34 -0.04 1.46 1.30 3k2hA1 LYS 405 HD2 0.06 0.03 -0.07 -0.04 1.69 1.67 3k2hA1 LYS 405 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 3k2hA1 LYS 405 HE2 0.05 0.11 -0.02 -0.04 2.99 3.09 3k2hA1 LYS 405 HE3 0.07 -0.07 -0.05 -0.04 2.99 2.89 3k2hA1 LEU 406 H 0.05 0.73 0.17 -0.55 8.37 8.77 3k2hA1 LEU 406 HA 0.10 0.28 1.00 -0.75 4.35 4.98 3k2hA1 LEU 406 HB2 0.00 0.03 0.03 -0.04 1.64 1.67 3k2hA1 LEU 406 HB3 0.05 -0.01 0.14 -0.04 1.64 1.77 3k2hA1 LEU 406 HG 0.22 0.04 -0.20 -0.04 1.64 1.66 3k2hA1 LEU 406 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.85 3k2hA1 LEU 406 HD23 -0.23 0.02 -0.12 -0.04 0.89 0.52 3k2hA1 SER 407 H 0.25 0.83 0.46 -0.55 8.46 9.46 3k2hA1 SER 407 HA 0.20 0.14 1.03 -0.75 4.49 5.10 3k2hA1 SER 407 HB2 0.31 0.05 0.11 -0.04 3.95 4.38 3k2hA1 SER 407 HB3 0.14 0.07 0.09 -0.04 3.93 4.19 3k2hA1 CYS 408 H 0.24 0.71 0.50 -0.55 8.50 9.40 3k2hA1 CYS 408 HA 0.13 0.29 0.98 -0.75 4.58 5.22 3k2hA1 CYS 408 HB2 0.35 0.03 -0.12 -0.04 2.97 3.20 3k2hA1 CYS 408 HB3 0.34 -0.06 0.10 -0.04 2.97 3.31 3k2hA1 MET 409 H 0.04 0.69 0.37 -0.55 8.47 9.02 3k2hA1 MET 409 HA -0.02 0.31 1.11 -0.75 4.52 5.17 3k2hA1 MET 409 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 3k2hA1 MET 409 HB3 0.05 -0.01 0.14 -0.04 2.03 2.17 3k2hA1 MET 409 HG2 0.06 -0.04 -0.32 -0.04 2.63 2.29 3k2hA1 MET 409 HG3 -0.03 0.04 -0.02 -0.04 2.56 2.51 3k2hA1 MET 409 HE3 -0.05 -0.00 -0.08 -0.04 2.10 1.93 3k2hA1 MET 410 H -0.02 0.55 0.38 -0.55 8.47 8.83 3k2hA1 MET 410 HA 0.16 0.27 1.22 -0.75 4.52 5.42 3k2hA1 MET 410 HB2 -0.27 -0.02 -0.06 -0.04 2.15 1.76 3k2hA1 MET 410 HB3 -0.11 -0.04 0.06 -0.04 2.03 1.90 3k2hA1 MET 410 HG2 0.04 0.18 0.07 -0.04 2.63 2.88 3k2hA1 MET 410 HG3 -1.07 -0.05 -0.07 -0.04 2.56 1.32 3k2hA1 MET 410 HE3 -0.39 -0.01 -0.12 -0.04 2.10 1.55 3k2hA1 HIS 411 H 0.31 0.65 0.34 -0.55 8.41 9.17 3k2hA1 HIS 411 HA 0.06 0.20 0.98 -0.75 4.63 5.12 3k2hA1 HIS 411 HB2 0.04 0.04 0.00 -0.04 3.26 3.30 3k2hA1 HIS 411 HB3 0.13 -0.06 0.19 -0.04 3.20 3.41 3k2hA1 HIS 411 HD2 -0.03 -0.13 -0.35 -0.04 6.97 6.42 3k2hA1 HIS 411 HE1 -0.11 0.03 -0.09 -0.04 7.75 7.54 3k2hA1 GLN 412 H -0.14 0.73 0.24 -0.55 8.47 8.76 3k2hA1 GLN 412 HA 0.21 0.30 1.17 -0.75 4.36 5.28 3k2hA1 GLN 412 HB2 0.25 -0.01 -0.08 -0.04 2.15 2.27 3k2hA1 GLN 412 HB3 0.11 -0.03 0.10 -0.04 2.02 2.16 3k2hA1 GLN 412 HG2 0.19 0.02 -0.33 -0.04 2.40 2.24 3k2hA1 GLN 412 HG3 0.30 -0.05 -0.41 -0.04 2.39 2.19 3k2hA1 GLN 412 HE21 0.21 -0.12 -0.11 -0.04 6.97 6.91 3k2hA1 GLN 412 HE22 0.22 0.31 0.08 -0.04 7.69 8.25 3k2hA1 ARG 413 H 0.18 0.60 0.32 -0.55 8.46 9.00 3k2hA1 ARG 413 HA 0.08 0.00 0.37 -0.75 4.34 4.03 3k2hA1 ARG 413 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 3k2hA1 ARG 413 HB3 -0.05 -0.00 0.13 -0.04 1.80 1.85 3k2hA1 ARG 413 HG2 0.14 0.18 0.31 -0.04 1.67 2.26 3k2hA1 ARG 413 HG3 0.16 -0.06 0.03 -0.04 1.67 1.75 3k2hA1 ARG 413 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.10 3k2hA1 ARG 413 HD3 -0.37 -0.01 0.01 -0.04 3.22 2.81 3k2hA1 SER 414 H 0.16 0.20 -0.20 -0.55 8.46 8.07 3k2hA1 SER 414 HA 0.20 0.28 0.94 -0.75 4.49 5.15 3k2hA1 SER 414 HB2 0.19 0.09 -0.22 -0.04 3.95 3.97 3k2hA1 SER 414 HB3 0.23 -0.04 0.03 -0.04 3.93 4.11 3k2hA1 CYS 415 H -0.03 0.68 0.21 -0.55 8.50 8.82 3k2hA1 CYS 415 HA 0.05 0.07 0.84 -0.75 4.58 4.78 3k2hA1 CYS 415 HB2 -0.12 -0.04 0.14 -0.04 2.97 2.91 3k2hA1 CYS 415 HB3 -0.01 -0.02 -0.10 -0.04 2.97 2.80 3k2hA1 ASP 416 H 0.05 0.19 0.10 -0.55 8.40 8.20 3k2hA1 ASP 416 HA -0.07 0.20 0.65 -0.75 4.63 4.66 3k2hA1 ASP 416 HB2 0.34 0.16 0.15 -0.04 2.71 3.32 3k2hA1 ASP 416 HB3 0.14 -0.15 0.31 -0.04 2.70 2.95 3k2hA1 LEU 417 H -0.11 0.79 0.38 -0.55 8.37 8.89 3k2hA1 LEU 417 HA 0.08 -0.03 0.15 -0.75 4.35 3.79 3k2hA1 LEU 417 HB2 -0.05 0.12 0.07 -0.04 1.64 1.73 3k2hA1 LEU 417 HB3 -0.09 0.03 -0.08 -0.04 1.64 1.46 3k2hA1 LEU 417 HG -0.15 0.01 0.03 -0.04 1.64 1.48 3k2hA1 LEU 417 HD13 -0.19 0.02 -0.27 -0.04 0.93 0.45 3k2hA1 LEU 417 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 3k2hA1 GLY 418 H 0.19 0.01 -0.15 -0.55 8.43 7.93 3k2hA1 GLY 418 HA2 0.08 0.15 0.40 -0.51 4.01 4.14 3k2hA1 GLY 418 HA3 0.05 -0.02 0.26 -0.51 4.01 3.79 3k2hA1 LEU 419 H 0.12 -0.06 -0.17 -0.55 8.37 7.72 3k2hA1 LEU 419 HA -0.07 0.28 0.61 -0.75 4.35 4.42 3k2hA1 LEU 419 HB2 0.05 -0.10 0.09 -0.04 1.64 1.63 3k2hA1 LEU 419 HB3 -0.16 0.01 -0.07 -0.04 1.64 1.37 3k2hA1 LEU 419 HG -0.13 -0.06 -0.24 -0.04 1.64 1.18 3k2hA1 LEU 419 HD13 -0.05 -0.00 -0.29 -0.04 0.93 0.54 3k2hA1 LEU 419 HD23 -0.15 0.07 -0.10 -0.04 0.89 0.67 3k2hA1 GLY 420 H 0.05 0.18 0.18 -0.55 8.43 8.29 3k2hA1 GLY 420 HA2 -0.10 0.09 0.32 -0.51 4.01 3.81 3k2hA1 GLY 420 HA3 0.04 0.01 0.33 -0.51 4.01 3.87 3k2hA1 VAL 421 H 0.11 0.47 -0.03 -0.55 8.24 8.23 3k2hA1 VAL 421 HA 0.21 -0.03 0.34 -0.75 4.13 3.88 3k2hA1 VAL 421 HB 0.21 0.21 -0.01 -0.04 2.12 2.49 3k2hA1 VAL 421 HG13 0.18 0.01 -0.18 -0.04 0.97 0.93 3k2hA1 VAL 421 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.71 3k2hA1 PRO 422 HA -0.18 0.03 0.41 -0.51 4.44 4.20 3k2hA1 PRO 422 HB2 0.10 0.06 -0.06 -0.04 2.28 2.33 3k2hA1 PRO 422 HB3 -0.13 -0.03 0.03 -0.04 2.02 1.84 3k2hA1 PRO 422 HG2 0.00 0.25 -0.06 -0.04 2.03 2.19 3k2hA1 PRO 422 HG3 -0.35 0.00 -0.03 -0.04 2.03 1.61 3k2hA1 PRO 422 HD2 0.08 0.05 -0.78 -0.04 3.68 2.99 3k2hA1 PRO 422 HD3 0.14 0.25 -0.13 -0.04 3.65 3.87 3k2hA1 PHE 423 H 0.31 0.30 -0.37 -0.55 8.34 8.03 3k2hA1 PHE 423 HA -0.08 0.01 0.50 -0.75 4.62 4.30 3k2hA1 PHE 423 HB2 -0.00 0.16 0.23 -0.04 3.15 3.50 3k2hA1 PHE 423 HB3 -0.00 -0.06 -0.05 -0.04 3.06 2.90 3k2hA1 PHE 423 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 3k2hA1 PHE 423 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 3k2hA1 PHE 423 HZ -0.07 -0.04 0.03 -0.04 7.32 7.19 3k2hA1 ASN 424 H 0.19 0.65 0.06 -0.55 8.53 8.88 3k2hA1 ASN 424 HA 0.05 -0.04 0.36 -0.75 4.76 4.39 3k2hA1 ASN 424 HB2 0.24 0.08 0.05 -0.04 2.88 3.21 3k2hA1 ASN 424 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.73 3k2hA1 ASN 424 HD21 0.30 -0.04 -0.04 -0.04 7.03 7.22 3k2hA1 ASN 424 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.68 3k2hA1 ILE 425 H 0.06 0.65 -0.16 -0.55 8.25 8.25 3k2hA1 ILE 425 HA 0.08 -0.01 0.28 -0.75 4.18 3.78 3k2hA1 ILE 425 HB -0.23 0.09 0.11 -0.04 1.89 1.82 3k2hA1 ILE 425 HG12 0.47 -0.05 -0.06 -0.04 1.49 1.81 3k2hA1 ILE 425 HG13 0.29 0.08 -0.01 -0.04 1.21 1.53 3k2hA1 ILE 425 HG23 -0.74 -0.00 -0.15 -0.04 0.93 -0.00 3k2hA1 ILE 425 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 3k2hA1 ALA 426 H -0.25 0.38 -0.16 -0.55 8.40 7.83 3k2hA1 ALA 426 HA -0.60 0.06 0.36 -0.75 4.34 3.40 3k2hA1 ALA 426 HB3 -0.27 0.02 0.03 -0.04 1.41 1.15 3k2hA1 SER 427 H -0.16 0.68 -0.11 -0.55 8.46 8.32 3k2hA1 SER 427 HA -0.15 0.01 0.35 -0.75 4.49 3.94 3k2hA1 SER 427 HB2 -0.07 0.06 0.05 -0.04 3.95 3.95 3k2hA1 SER 427 HB3 -0.11 0.05 0.13 -0.04 3.93 3.95 3k2hA1 TYR 428 H -0.27 0.59 -0.14 -0.55 8.29 7.92 3k2hA1 TYR 428 HA -0.37 0.00 0.34 -0.75 4.56 3.78 3k2hA1 TYR 428 HB2 -1.27 0.18 0.05 -0.04 3.06 1.98 3k2hA1 TYR 428 HB3 -1.15 -0.02 -0.05 -0.04 2.98 1.72 3k2hA1 TYR 428 HD2 -0.46 0.10 -0.01 -0.04 7.15 6.75 3k2hA1 TYR 428 HE2 -1.31 -0.02 -0.07 -0.04 6.85 5.40 3k2hA1 SER 429 H -0.42 0.37 -0.37 -0.55 8.46 7.50 3k2hA1 SER 429 HA -0.15 0.03 0.48 -0.75 4.49 4.10 3k2hA1 SER 429 HB2 -0.25 0.12 0.11 -0.04 3.95 3.89 3k2hA1 SER 429 HB3 -0.08 -0.02 0.01 -0.04 3.93 3.80 3k2hA1 ILE 430 H -0.08 0.49 -0.22 -0.55 8.25 7.90 3k2hA1 ILE 430 HA -0.09 0.05 0.37 -0.75 4.18 3.75 3k2hA1 ILE 430 HB -0.14 0.12 0.10 -0.04 1.89 1.93 3k2hA1 ILE 430 HG12 -0.27 -0.04 -0.10 -0.04 1.49 1.03 3k2hA1 ILE 430 HG13 0.16 0.29 -0.00 -0.04 1.21 1.62 3k2hA1 ILE 430 HG23 -0.24 -0.02 -0.18 -0.04 0.93 0.45 3k2hA1 ILE 430 HD13 -0.17 -0.03 -0.15 -0.04 0.88 0.49 3k2hA1 LEU 431 H -0.20 0.56 -0.07 -0.55 8.37 8.11 3k2hA1 LEU 431 HA -0.12 0.01 0.33 -0.75 4.35 3.83 3k2hA1 LEU 431 HB2 -0.22 0.01 0.04 -0.04 1.64 1.43 3k2hA1 LEU 431 HB3 -0.31 0.04 0.09 -0.04 1.64 1.42 3k2hA1 LEU 431 HG 0.07 0.02 -0.32 -0.04 1.64 1.37 3k2hA1 LEU 431 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3k2hA1 LEU 431 HD23 -0.52 -0.01 -0.10 -0.04 0.89 0.22 3k2hA1 THR 432 H -0.06 0.59 -0.30 -0.55 8.28 7.97 3k2hA1 THR 432 HA 0.19 -0.01 0.34 -0.75 4.39 4.16 3k2hA1 THR 432 HB 0.06 0.09 0.07 -0.04 4.32 4.50 3k2hA1 THR 432 HG23 0.20 -0.02 -0.22 -0.04 1.22 1.15 3k2hA1 ALA 433 H -0.04 0.51 -0.24 -0.55 8.40 8.09 3k2hA1 ALA 433 HA -0.01 0.04 0.34 -0.75 4.34 3.96 3k2hA1 ALA 433 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3k2hA1 MET 434 H -0.16 0.57 -0.24 -0.55 8.47 8.09 3k2hA1 MET 434 HA -0.21 0.03 0.36 -0.75 4.52 3.94 3k2hA1 MET 434 HB2 -0.18 0.12 0.12 -0.04 2.15 2.17 3k2hA1 MET 434 HB3 -0.22 -0.08 -0.08 -0.04 2.03 1.61 3k2hA1 MET 434 HG2 -1.54 -0.05 -0.05 -0.04 2.63 0.95 3k2hA1 MET 434 HG3 -0.47 0.22 -0.04 -0.04 2.56 2.23 3k2hA1 MET 434 HE3 -0.41 -0.01 -0.13 -0.04 2.10 1.51 3k2hA1 VAL 435 H -0.07 0.63 -0.07 -0.55 8.24 8.18 3k2hA1 VAL 435 HA -0.06 -0.03 0.39 -0.75 4.13 3.67 3k2hA1 VAL 435 HB -0.31 0.08 0.07 -0.04 2.12 1.92 3k2hA1 VAL 435 HG13 -0.48 -0.01 -0.11 -0.04 0.97 0.32 3k2hA1 VAL 435 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 3k2hA1 ALA 436 H -0.06 0.64 -0.21 -0.55 8.40 8.22 3k2hA1 ALA 436 HA -0.05 -0.05 0.34 -0.75 4.34 3.84 3k2hA1 ALA 436 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 3k2hA1 GLN 437 H 0.01 0.45 -0.28 -0.55 8.47 8.11 3k2hA1 GLN 437 HA 0.03 0.07 0.45 -0.75 4.36 4.15 3k2hA1 GLN 437 HB2 0.07 -0.04 0.08 -0.04 2.15 2.21 3k2hA1 GLN 437 HB3 0.17 0.03 0.15 -0.04 2.02 2.33 3k2hA1 GLN 437 HG2 0.09 0.11 -0.26 -0.04 2.40 2.30 3k2hA1 GLN 437 HG3 0.05 -0.04 0.01 -0.04 2.39 2.36 3k2hA1 GLN 437 HE21 0.08 0.32 -0.04 -0.04 6.97 7.29 3k2hA1 GLN 437 HE22 0.02 0.46 -0.02 -0.04 7.69 8.10 3k2hA1 VAL 438 H 0.06 0.48 -0.08 -0.55 8.24 8.16 3k2hA1 VAL 438 HA 0.01 0.10 0.31 -0.75 4.13 3.80 3k2hA1 VAL 438 HB 0.00 0.11 0.05 -0.04 2.12 2.24 3k2hA1 VAL 438 HG13 0.10 -0.03 -0.32 -0.04 0.97 0.68 3k2hA1 VAL 438 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 3k2hA1 CYS 439 H -0.02 0.33 -0.51 -0.55 8.50 7.75 3k2hA1 CYS 439 HA -0.03 0.11 0.77 -0.75 4.58 4.68 3k2hA1 CYS 439 HB2 -0.06 0.02 0.01 -0.04 2.97 2.90 3k2hA1 CYS 439 HB3 -0.05 -0.03 0.05 -0.04 2.97 2.89 3k2hA1 GLY 440 H -0.00 0.48 -0.35 -0.55 8.43 8.02 3k2hA1 GLY 440 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 3k2hA1 GLY 440 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 3k2hA1 LEU 441 H -0.01 0.65 -0.06 -0.55 8.37 8.40 3k2hA1 LEU 441 HA -0.00 0.14 0.92 -0.75 4.35 4.65 3k2hA1 LEU 441 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.57 3k2hA1 LEU 441 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.47 3k2hA1 LEU 441 HG -0.03 0.23 -0.26 -0.04 1.64 1.55 3k2hA1 LEU 441 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.68 3k2hA1 LEU 441 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 3k2hA1 GLY 442 H 0.01 0.50 0.32 -0.55 8.43 8.72 3k2hA1 GLY 442 HA2 0.02 0.08 0.70 -0.51 4.01 4.30 3k2hA1 GLY 442 HA3 0.03 0.03 0.43 -0.51 4.01 3.98 3k2hA1 LEU 443 H 0.04 0.16 0.16 -0.55 8.37 8.19 3k2hA1 LEU 443 HA 0.06 0.16 0.76 -0.75 4.35 4.58 3k2hA1 LEU 443 HB2 0.04 -0.02 0.02 -0.04 1.64 1.65 3k2hA1 LEU 443 HB3 0.06 -0.05 -0.24 -0.04 1.64 1.37 3k2hA1 LEU 443 HG 0.03 0.02 -0.17 -0.04 1.64 1.47 3k2hA1 LEU 443 HD13 0.02 0.04 -0.05 -0.04 0.93 0.91 3k2hA1 LEU 443 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3k2hA1 GLY 444 H 0.10 0.66 0.10 -0.55 8.43 8.74 3k2hA1 GLY 444 HA2 0.08 0.15 0.73 -0.51 4.01 4.46 3k2hA1 GLY 444 HA3 0.11 0.00 0.12 -0.51 4.01 3.73 3k2hA1 GLU 445 H 0.13 0.17 0.21 -0.55 8.60 8.56 3k2hA1 GLU 445 HA 0.13 0.26 1.31 -0.75 4.29 5.23 3k2hA1 GLU 445 HB2 0.06 -0.03 0.00 -0.04 2.09 2.08 3k2hA1 GLU 445 HB3 0.05 0.03 -0.10 -0.04 1.99 1.94 3k2hA1 GLU 445 HG2 0.05 -0.01 -0.20 -0.04 2.34 2.14 3k2hA1 GLU 445 HG3 0.06 -0.06 -0.23 -0.04 2.34 2.06 3k2hA1 PHE 446 H 0.28 0.59 0.42 -0.55 8.34 9.08 3k2hA1 PHE 446 HA 0.09 0.27 1.08 -0.75 4.62 5.31 3k2hA1 PHE 446 HB2 0.08 0.03 0.05 -0.04 3.15 3.27 3k2hA1 PHE 446 HB3 0.14 -0.03 0.19 -0.04 3.06 3.31 3k2hA1 PHE 446 HD2 0.04 0.04 -0.05 -0.04 7.28 7.26 3k2hA1 PHE 446 HE2 -0.19 -0.07 -0.12 -0.04 7.38 6.96 3k2hA1 PHE 446 HZ -0.73 -0.06 -0.15 -0.04 7.32 6.34 3k2hA1 VAL 447 H -0.16 0.84 0.44 -0.55 8.24 8.82 3k2hA1 VAL 447 HA -0.25 0.28 1.06 -0.75 4.13 4.46 3k2hA1 VAL 447 HB -0.10 -0.04 0.20 -0.04 2.12 2.14 3k2hA1 VAL 447 HG13 -0.11 -0.00 -0.15 -0.04 0.97 0.67 3k2hA1 VAL 447 HG23 -0.06 0.00 -0.17 -0.04 0.95 0.67 3k2hA1 HIS 448 H -0.21 0.90 0.34 -0.55 8.41 8.90 3k2hA1 HIS 448 HA -0.33 0.09 0.79 -0.75 4.63 4.43 3k2hA1 HIS 448 HB2 -0.61 0.01 -0.14 -0.04 3.26 2.48 3k2hA1 HIS 448 HB3 -0.07 -0.07 0.14 -0.04 3.20 3.16 3k2hA1 HIS 448 HD2 -0.01 0.20 -0.17 -0.04 6.97 6.94 3k2hA1 HIS 448 HE1 0.14 -0.03 -0.11 -0.04 7.75 7.70 3k2hA1 ASN 449 H 0.03 0.65 0.39 -0.55 8.53 9.05 3k2hA1 ASN 449 HA -0.09 0.28 1.03 -0.75 4.76 5.23 3k2hA1 ASN 449 HB2 -0.09 -0.05 0.26 -0.04 2.88 2.97 3k2hA1 ASN 449 HB3 -0.14 0.03 0.02 -0.04 2.79 2.66 3k2hA1 ASN 449 HD21 -0.00 0.00 -0.11 -0.04 7.03 6.88 3k2hA1 ASN 449 HD22 0.05 -0.05 -0.10 -0.04 7.74 7.60 3k2hA1 LEU 450 H -0.11 0.64 0.30 -0.55 8.37 8.65 3k2hA1 LEU 450 HA -0.11 0.11 0.75 -0.75 4.35 4.36 3k2hA1 LEU 450 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 3k2hA1 LEU 450 HB3 -0.04 0.01 -0.16 -0.04 1.64 1.41 3k2hA1 LEU 450 HG -0.19 0.05 -0.20 -0.04 1.64 1.26 3k2hA1 LEU 450 HD13 -0.18 -0.00 -0.12 -0.04 0.93 0.58 3k2hA1 LEU 450 HD23 -0.44 -0.01 -0.32 -0.04 0.89 0.08 3k2hA1 ALA 451 H -0.16 0.58 0.09 -0.55 8.40 8.36 3k2hA1 ALA 451 HA -0.57 0.09 0.84 -0.75 4.34 3.95 3k2hA1 ALA 451 HB3 -0.05 0.03 0.17 -0.04 1.41 1.51 3k2hA1 ASP 452 H 0.13 0.51 0.16 -0.55 8.40 8.66 3k2hA1 ASP 452 HA 0.28 0.13 0.51 -0.75 4.63 4.79 3k2hA1 ASP 452 HB2 0.23 0.02 0.15 -0.04 2.71 3.06 3k2hA1 ASP 452 HB3 0.21 0.02 0.36 -0.04 2.70 3.25 3k2hA1 ALA 453 H 0.16 0.77 0.39 -0.55 8.40 9.18 3k2hA1 ALA 453 HA -0.12 0.03 0.91 -0.75 4.34 4.41 3k2hA1 ALA 453 HB3 0.04 0.00 0.00 -0.04 1.41 1.41 3k2hA1 HIS 454 H -0.48 0.53 0.39 -0.55 8.41 8.31 3k2hA1 HIS 454 HA -0.01 0.38 1.10 -0.75 4.63 5.34 3k2hA1 HIS 454 HB2 -0.20 -0.03 -0.19 -0.04 3.26 2.80 3k2hA1 HIS 454 HB3 -0.06 0.03 -0.30 -0.04 3.20 2.83 3k2hA1 HIS 454 HD2 -0.67 -0.13 -0.24 -0.04 6.97 5.87 3k2hA1 HIS 454 HE1 0.05 -0.05 -0.14 -0.04 7.75 7.57 3k2hA1 ILE 455 H 0.08 0.75 0.23 -0.55 8.25 8.76 3k2hA1 ILE 455 HA 0.08 -0.06 0.96 -0.75 4.18 4.41 3k2hA1 ILE 455 HB 0.09 0.05 0.08 -0.04 1.89 2.07 3k2hA1 ILE 455 HG12 -0.03 -0.06 -0.14 -0.04 1.49 1.22 3k2hA1 ILE 455 HG13 -0.03 -0.03 -0.41 -0.04 1.21 0.70 3k2hA1 ILE 455 HG23 0.09 0.04 -0.19 -0.04 0.93 0.82 3k2hA1 ILE 455 HD13 -0.14 0.02 -0.09 -0.04 0.88 0.63 3k2hA1 TYR 456 H 0.13 0.02 0.11 -0.55 8.29 8.01 3k2hA1 TYR 456 HA -0.05 0.30 0.60 -0.75 4.56 4.66 3k2hA1 TYR 456 HB2 -0.68 -0.06 0.10 -0.04 3.06 2.39 3k2hA1 TYR 456 HB3 -0.25 -0.02 0.08 -0.04 2.98 2.75 3k2hA1 TYR 456 HD2 -0.04 0.07 -0.02 -0.04 7.15 7.12 3k2hA1 TYR 456 HE2 0.06 -0.03 -0.01 -0.04 6.85 6.84 3k2hA1 VAL 457 H 0.06 0.59 0.23 -0.55 8.24 8.57 3k2hA1 VAL 457 HA 0.17 0.12 0.39 -0.75 4.13 4.05 3k2hA1 VAL 457 HB 0.06 0.03 0.06 -0.04 2.12 2.23 3k2hA1 VAL 457 HG13 -0.09 0.04 -0.09 -0.04 0.97 0.78 3k2hA1 VAL 457 HG23 0.02 0.03 0.04 -0.04 0.95 0.99 3k2hA1 ASP 458 H 0.00 0.10 -0.22 -0.55 8.40 7.73 3k2hA1 ASP 458 HA 0.06 0.17 0.44 -0.75 4.63 4.54 3k2hA1 ASP 458 HB2 0.04 0.03 0.15 -0.04 2.71 2.90 3k2hA1 ASP 458 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 3k2hA1 HIS 459 H 0.12 0.51 -0.61 -0.55 8.41 7.89 3k2hA1 HIS 459 HA 0.04 0.22 0.94 -0.75 4.63 5.08 3k2hA1 HIS 459 HB2 0.11 0.16 0.00 -0.04 3.26 3.49 3k2hA1 HIS 459 HB3 0.06 -0.03 0.08 -0.04 3.20 3.27 3k2hA1 HIS 459 HD2 0.03 0.15 -0.28 -0.04 6.97 6.83 3k2hA1 HIS 459 HE1 0.08 -0.10 -0.03 -0.04 7.75 7.66 3k2hA1 VAL 460 H 0.12 0.38 -0.07 -0.55 8.24 8.12 3k2hA1 VAL 460 HA -0.01 0.05 0.30 -0.75 4.13 3.72 3k2hA1 VAL 460 HB 0.06 0.04 0.15 -0.04 2.12 2.34 3k2hA1 VAL 460 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 3k2hA1 VAL 460 HG23 0.11 0.01 0.06 -0.04 0.95 1.09 3k2hA1 ASP 461 H 0.05 0.13 -0.17 -0.55 8.40 7.87 3k2hA1 ASP 461 HA 0.03 0.10 0.39 -0.75 4.63 4.40 3k2hA1 ASP 461 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 3k2hA1 ASP 461 HB3 0.03 0.06 -0.04 -0.04 2.70 2.71 3k2hA1 ALA 462 H 0.04 0.06 -0.24 -0.55 8.40 7.71 3k2hA1 ALA 462 HA 0.01 0.06 0.39 -0.75 4.34 4.04 3k2hA1 ALA 462 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 3k2hA1 VAL 463 H 0.01 0.65 -0.08 -0.55 8.24 8.27 3k2hA1 VAL 463 HA -0.01 0.03 0.41 -0.75 4.13 3.80 3k2hA1 VAL 463 HB -0.08 -0.03 -0.00 -0.04 2.12 1.98 3k2hA1 VAL 463 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 3k2hA1 VAL 463 HG23 -0.07 0.05 -0.06 -0.04 0.95 0.82 3k2hA1 THR 464 H -0.03 0.58 -0.16 -0.55 8.28 8.12 3k2hA1 THR 464 HA 0.00 0.01 0.43 -0.75 4.39 4.07 3k2hA1 THR 464 HB 0.03 0.05 0.20 -0.04 4.32 4.57 3k2hA1 THR 464 HG23 0.13 -0.01 -0.08 -0.04 1.22 1.22 3k2hA1 THR 465 H 0.01 0.65 0.00 -0.55 8.28 8.38 3k2hA1 THR 465 HA -0.01 -0.01 0.52 -0.75 4.39 4.14 3k2hA1 THR 465 HB -0.01 0.22 0.19 -0.04 4.32 4.69 3k2hA1 THR 465 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3k2hA1 GLN 466 H -0.02 0.34 -0.23 -0.55 8.47 8.01 3k2hA1 GLN 466 HA -0.07 0.08 0.23 -0.75 4.36 3.85 3k2hA1 GLN 466 HB2 -0.01 0.05 0.05 -0.04 2.15 2.21 3k2hA1 GLN 466 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 3k2hA1 GLN 466 HG2 0.00 -0.06 -0.17 -0.04 2.40 2.13 3k2hA1 GLN 466 HG3 -0.02 0.23 -0.10 -0.04 2.39 2.46 3k2hA1 GLN 466 HE21 0.11 -0.02 -0.14 -0.04 6.97 6.89 3k2hA1 GLN 466 HE22 0.07 -0.13 -0.19 -0.04 7.69 7.40 3k2hA1 ILE 467 H -0.03 0.60 -0.10 -0.55 8.25 8.17 3k2hA1 ILE 467 HA -0.04 0.03 0.40 -0.75 4.18 3.81 3k2hA1 ILE 467 HB -0.01 -0.13 0.12 -0.04 1.89 1.83 3k2hA1 ILE 467 HG12 -0.02 0.14 0.06 -0.04 1.49 1.62 3k2hA1 ILE 467 HG13 0.01 0.12 -0.09 -0.04 1.21 1.22 3k2hA1 ILE 467 HG23 -0.08 0.00 0.02 -0.04 0.93 0.83 3k2hA1 ILE 467 HD13 0.06 -0.02 -0.31 -0.04 0.88 0.57 3k2hA1 ALA 468 H -0.04 0.40 -0.35 -0.55 8.40 7.86 3k2hA1 ALA 468 HA -0.02 -0.06 0.82 -0.75 4.34 4.33 3k2hA1 ALA 468 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 3k2hA1 ARG 469 H -0.14 0.44 -0.19 -0.55 8.46 8.02 3k2hA1 ARG 469 HA -0.24 -0.01 0.59 -0.75 4.34 3.93 3k2hA1 ARG 469 HB2 -0.35 0.20 0.23 -0.04 1.90 1.94 3k2hA1 ARG 469 HB3 -1.17 -0.05 -0.01 -0.04 1.80 0.53 3k2hA1 ARG 469 HG2 -0.37 -0.08 0.04 -0.04 1.67 1.21 3k2hA1 ARG 469 HG3 -0.19 0.07 0.03 -0.04 1.67 1.54 3k2hA1 ARG 469 HD2 -0.15 -0.03 0.07 -0.04 3.22 3.06 3k2hA1 ARG 469 HD3 -0.32 0.07 0.10 -0.04 3.22 3.02 3k2hA1 ILE 470 H -0.10 0.09 0.15 -0.55 8.25 7.85 3k2hA1 ILE 470 HA -0.11 0.12 0.53 -0.75 4.18 3.97 3k2hA1 ILE 470 HB -0.06 -0.05 0.09 -0.04 1.89 1.83 3k2hA1 ILE 470 HG12 -0.02 0.02 0.13 -0.04 1.49 1.57 3k2hA1 ILE 470 HG13 -0.03 -0.07 0.06 -0.04 1.21 1.12 3k2hA1 ILE 470 HG23 -0.09 0.04 -0.10 -0.04 0.93 0.74 3k2hA1 ILE 470 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 3k2hA1 PRO 471 HA -0.25 -0.02 0.28 -0.51 4.44 3.94 3k2hA1 PRO 471 HB2 -0.88 -0.00 -0.07 -0.04 2.28 1.29 3k2hA1 PRO 471 HB3 -0.83 -0.09 0.04 -0.04 2.02 1.09 3k2hA1 PRO 471 HG2 -1.27 -0.06 -0.02 -0.04 2.03 0.64 3k2hA1 PRO 471 HG3 -0.62 0.03 -0.01 -0.04 2.03 1.40 3k2hA1 PRO 471 HD2 -0.36 0.04 0.15 -0.04 3.68 3.47 3k2hA1 PRO 471 HD3 -0.33 0.41 0.28 -0.04 3.65 3.96 3k2hA1 HIS 472 H -0.08 0.05 0.07 -0.55 8.41 7.90 3k2hA1 HIS 472 HA -0.04 0.12 0.63 -0.75 4.63 4.58 3k2hA1 HIS 472 HB2 -0.04 0.12 0.03 -0.04 3.26 3.33 3k2hA1 HIS 472 HB3 -0.05 0.04 0.03 -0.04 3.20 3.18 3k2hA1 HIS 472 HD2 -0.18 -0.00 -0.15 -0.04 6.97 6.59 3k2hA1 HIS 472 HE1 -0.19 -0.03 -0.10 -0.04 7.75 7.38 3k2hA1 PRO 473 HA -0.09 -0.06 0.46 -0.51 4.44 4.24 3k2hA1 PRO 473 HB2 -0.02 0.12 -0.11 -0.04 2.28 2.24 3k2hA1 PRO 473 HB3 -0.12 -0.03 -0.14 -0.04 2.02 1.68 3k2hA1 PRO 473 HG2 -0.02 0.05 -0.07 -0.04 2.03 1.94 3k2hA1 PRO 473 HG3 -0.04 -0.03 0.01 -0.04 2.03 1.93 3k2hA1 PRO 473 HD2 0.08 0.11 0.09 -0.04 3.68 3.93 3k2hA1 PRO 473 HD3 0.08 0.13 0.12 -0.04 3.65 3.95 3k2hA1 PHE 474 H -0.13 -0.08 0.18 -0.55 8.34 7.75 3k2hA1 PHE 474 HA 0.12 0.12 0.55 -0.75 4.62 4.66 3k2hA1 PHE 474 HB2 -0.09 -0.13 0.07 -0.04 3.15 2.96 3k2hA1 PHE 474 HB3 -0.01 0.27 -0.01 -0.04 3.06 3.27 3k2hA1 PHE 474 HD2 0.01 0.15 0.01 -0.04 7.28 7.41 3k2hA1 PHE 474 HE2 0.11 -0.06 -0.20 -0.04 7.38 7.19 3k2hA1 PHE 474 HZ 0.13 -0.00 -0.19 -0.04 7.32 7.22 3k2hA1 PRO 475 HA 0.12 0.20 0.56 -0.51 4.44 4.81 3k2hA1 PRO 475 HB2 0.09 0.04 0.02 -0.04 2.28 2.38 3k2hA1 PRO 475 HB3 0.24 -0.04 -0.21 -0.04 2.02 1.97 3k2hA1 PRO 475 HG2 0.18 -0.05 0.00 -0.04 2.03 2.13 3k2hA1 PRO 475 HG3 0.05 -0.02 0.06 -0.04 2.03 2.08 3k2hA1 PRO 475 HD2 0.15 0.22 0.39 -0.04 3.68 4.40 3k2hA1 PRO 475 HD3 0.43 0.21 0.29 -0.04 3.65 4.53 3k2hA1 ARG 476 H 0.03 0.56 0.27 -0.55 8.46 8.77 3k2hA1 ARG 476 HA 0.06 0.04 0.79 -0.75 4.34 4.47 3k2hA1 ARG 476 HB2 -0.00 0.08 -0.06 -0.04 1.90 1.88 3k2hA1 ARG 476 HB3 0.01 0.11 -0.05 -0.04 1.80 1.82 3k2hA1 ARG 476 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 3k2hA1 ARG 476 HG3 -0.01 -0.05 -0.21 -0.04 1.67 1.35 3k2hA1 ARG 476 HD2 -0.01 0.20 -0.19 -0.04 3.22 3.18 3k2hA1 ARG 476 HD3 -0.01 -0.02 -0.39 -0.04 3.22 2.76 3k2hA1 LEU 477 H -0.03 0.25 0.05 -0.55 8.37 8.09 3k2hA1 LEU 477 HA -0.28 0.23 0.97 -0.75 4.35 4.51 3k2hA1 LEU 477 HB2 -0.69 -0.05 -0.11 -0.04 1.64 0.75 3k2hA1 LEU 477 HB3 -0.14 0.07 0.02 -0.04 1.64 1.54 3k2hA1 LEU 477 HG -0.24 -0.02 -0.40 -0.04 1.64 0.93 3k2hA1 LEU 477 HD13 -0.65 0.03 -0.20 -0.04 0.93 0.07 3k2hA1 LEU 477 HD23 -0.23 0.00 -0.14 -0.04 0.89 0.48 3k2hA1 ARG 478 H -0.16 0.81 0.34 -0.55 8.46 8.90 3k2hA1 ARG 478 HA -0.05 0.00 0.93 -0.75 4.34 4.46 3k2hA1 ARG 478 HB2 -0.04 0.00 -0.10 -0.04 1.90 1.72 3k2hA1 ARG 478 HB3 -0.05 -0.07 0.08 -0.04 1.80 1.72 3k2hA1 ARG 478 HG2 -0.01 0.18 -0.15 -0.04 1.67 1.66 3k2hA1 ARG 478 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 3k2hA1 ARG 478 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 3k2hA1 ARG 478 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.97 3k2hA1 LEU 479 H -0.03 0.23 0.10 -0.55 8.37 8.12 3k2hA1 LEU 479 HA -0.00 0.33 1.05 -0.75 4.35 4.97 3k2hA1 LEU 479 HB2 0.05 0.03 -0.01 -0.04 1.64 1.67 3k2hA1 LEU 479 HB3 0.21 0.07 0.00 -0.04 1.64 1.88 3k2hA1 LEU 479 HG -0.11 -0.06 -0.17 -0.04 1.64 1.27 3k2hA1 LEU 479 HD13 -0.17 0.01 -0.25 -0.04 0.93 0.49 3k2hA1 LEU 479 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.48 3k2hA1 ASN 480 H 0.10 0.55 0.32 -0.55 8.53 8.96 3k2hA1 ASN 480 HA 0.02 0.10 0.54 -0.75 4.76 4.67 3k2hA1 ASN 480 HB2 0.02 0.07 0.21 -0.04 2.88 3.14 3k2hA1 ASN 480 HB3 0.04 -0.04 0.26 -0.04 2.79 3.00 3k2hA1 ASN 480 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.94 3k2hA1 ASN 480 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 3k2hA1 PRO 481 HA 0.03 0.16 0.22 -0.51 4.44 4.33 3k2hA1 PRO 481 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 3k2hA1 PRO 481 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 3k2hA1 PRO 481 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 3k2hA1 PRO 481 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 3k2hA1 PRO 481 HD2 0.01 -0.01 0.25 -0.04 3.68 3.88 3k2hA1 PRO 481 HD3 0.01 0.31 0.32 -0.04 3.65 4.25 3k2hA1 ASP 482 H -0.02 0.01 -0.38 -0.55 8.40 7.46 3k2hA1 ASP 482 HA -0.03 0.13 0.46 -0.75 4.63 4.44 3k2hA1 ASP 482 HB2 -0.04 -0.03 -0.03 -0.04 2.71 2.56 3k2hA1 ASP 482 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 3k2hA1 ILE 483 H -0.10 0.37 -0.33 -0.55 8.25 7.64 3k2hA1 ILE 483 HA -0.22 -0.05 0.38 -0.75 4.18 3.53 3k2hA1 ILE 483 HB -0.56 0.13 0.05 -0.04 1.89 1.47 3k2hA1 ILE 483 HG12 -0.14 0.03 0.04 -0.04 1.49 1.37 3k2hA1 ILE 483 HG13 -0.34 -0.07 0.01 -0.04 1.21 0.77 3k2hA1 ILE 483 HG23 -1.21 -0.05 -0.22 -0.04 0.93 -0.59 3k2hA1 ILE 483 HD13 -0.18 0.00 -0.14 -0.04 0.88 0.52 3k2hA1 ARG 484 H -0.16 0.03 0.22 -0.55 8.46 7.99 3k2hA1 ARG 484 HA -0.07 0.28 0.67 -0.75 4.34 4.47 3k2hA1 ASN 485 H -0.19 0.10 0.02 -0.55 8.53 7.91 3k2hA1 ASN 485 HA -0.03 0.25 0.88 -0.75 4.76 5.10 3k2hA1 ASN 485 HB2 -0.04 0.12 -0.17 -0.04 2.88 2.75 3k2hA1 ASN 485 HB3 -0.06 -0.06 0.03 -0.04 2.79 2.66 3k2hA1 ASN 485 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3k2hA1 ASN 485 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.75 3k2hA1 ILE 486 H 0.05 0.23 0.11 -0.55 8.25 8.09 3k2hA1 ILE 486 HA 0.38 0.12 0.17 -0.75 4.18 4.09 3k2hA1 ILE 486 HB 0.13 0.08 0.02 -0.04 1.89 2.08 3k2hA1 ILE 486 HG12 0.18 0.00 -0.10 -0.04 1.49 1.54 3k2hA1 ILE 486 HG13 0.27 -0.00 -0.01 -0.04 1.21 1.43 3k2hA1 ILE 486 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 3k2hA1 ILE 486 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 3k2hA1 GLU 487 H 0.05 0.04 -0.20 -0.55 8.60 7.95 3k2hA1 GLU 487 HA 0.10 0.13 0.38 -0.75 4.29 4.14 3k2hA1 GLU 487 HB2 0.02 -0.02 -0.06 -0.04 2.09 1.98 3k2hA1 GLU 487 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 3k2hA1 GLU 487 HG2 0.07 0.09 -0.05 -0.04 2.34 2.41 3k2hA1 GLU 487 HG3 0.05 -0.11 0.01 -0.04 2.34 2.25 3k2hA1 ASP 488 H -0.06 0.38 -0.50 -0.55 8.40 7.67 3k2hA1 ASP 488 HA -0.03 0.16 0.63 -0.75 4.63 4.63 3k2hA1 ASP 488 HB2 -0.22 0.03 0.06 -0.04 2.71 2.54 3k2hA1 ASP 488 HB3 -0.12 -0.03 0.07 -0.04 2.70 2.58 3k2hA1 PHE 489 H 0.04 0.29 -0.22 -0.55 8.34 7.89 3k2hA1 PHE 489 HA -0.01 -0.04 0.44 -0.75 4.62 4.25 3k2hA1 PHE 489 HB2 0.00 0.09 0.05 -0.04 3.15 3.25 3k2hA1 PHE 489 HB3 -0.02 -0.02 -0.09 -0.04 3.06 2.89 3k2hA1 PHE 489 HD2 -0.02 0.06 0.03 -0.04 7.28 7.31 3k2hA1 PHE 489 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 3k2hA1 PHE 489 HZ -0.03 0.11 -0.07 -0.04 7.32 7.29 3k2hA1 THR 490 H 0.10 0.08 0.23 -0.55 8.28 8.14 3k2hA1 THR 490 HA 0.05 0.25 0.74 -0.75 4.39 4.67 3k2hA1 THR 490 HB 0.02 -0.08 0.13 -0.04 4.32 4.35 3k2hA1 THR 490 HG23 0.01 0.09 -0.07 -0.04 1.22 1.21 3k2hA1 ILE 491 H 0.01 0.20 0.11 -0.55 8.25 8.02 3k2hA1 ILE 491 HA -0.02 0.09 0.30 -0.75 4.18 3.80 3k2hA1 ILE 491 HB -0.02 0.02 0.10 -0.04 1.89 1.95 3k2hA1 ILE 491 HG12 -0.04 0.02 -0.05 -0.04 1.49 1.38 3k2hA1 ILE 491 HG13 -0.06 0.04 0.14 -0.04 1.21 1.30 3k2hA1 ILE 491 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 3k2hA1 ILE 491 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.81 3k2hA1 ASP 492 H 0.00 0.05 -0.25 -0.55 8.40 7.66 3k2hA1 ASP 492 HA -0.02 0.15 0.46 -0.75 4.63 4.47 3k2hA1 ASP 492 HB2 -0.00 -0.01 0.00 -0.04 2.71 2.66 3k2hA1 ASP 492 HB3 -0.01 0.04 0.08 -0.04 2.70 2.78 3k2hA1 ASP 493 H 0.04 0.52 -0.34 -0.55 8.40 8.06 3k2hA1 ASP 493 HA 0.03 0.13 0.74 -0.75 4.63 4.79 3k2hA1 ASP 493 HB2 0.23 0.08 0.15 -0.04 2.71 3.13 3k2hA1 ASP 493 HB3 0.19 -0.05 0.22 -0.04 2.70 3.02 3k2hA1 ILE 494 H -0.02 0.38 -0.35 -0.55 8.25 7.71 3k2hA1 ILE 494 HA -0.10 0.16 0.87 -0.75 4.18 4.35 3k2hA1 ILE 494 HB -0.11 0.04 0.16 -0.04 1.89 1.94 3k2hA1 ILE 494 HG12 -0.22 0.04 -0.18 -0.04 1.49 1.09 3k2hA1 ILE 494 HG13 0.01 -0.07 -0.31 -0.04 1.21 0.80 3k2hA1 ILE 494 HG23 -0.24 -0.02 -0.18 -0.04 0.93 0.44 3k2hA1 ILE 494 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.55 3k2hA1 VAL 495 H -0.13 0.63 0.22 -0.55 8.24 8.41 3k2hA1 VAL 495 HA -0.11 0.13 0.84 -0.75 4.13 4.23 3k2hA1 VAL 495 HB -0.07 0.02 0.10 -0.04 2.12 2.13 3k2hA1 VAL 495 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.68 3k2hA1 VAL 495 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.62 3k2hA1 VAL 496 H -0.15 0.19 0.16 -0.55 8.24 7.89 3k2hA1 VAL 496 HA -0.24 0.25 1.01 -0.75 4.13 4.40 3k2hA1 VAL 496 HB -0.19 -0.06 0.14 -0.04 2.12 1.97 3k2hA1 VAL 496 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 3k2hA1 VAL 496 HG23 -0.57 -0.01 -0.16 -0.04 0.95 0.17 3k2hA1 GLU 497 H -0.07 0.72 0.28 -0.55 8.60 8.99 3k2hA1 GLU 497 HA -0.01 0.13 0.85 -0.75 4.29 4.50 3k2hA1 GLU 497 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.01 3k2hA1 GLU 497 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.98 3k2hA1 GLU 497 HG2 -0.05 -0.07 -0.29 -0.04 2.34 1.90 3k2hA1 GLU 497 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.20 3k2hA1 ASP 498 H 0.01 0.16 0.19 -0.55 8.40 8.21 3k2hA1 ASP 498 HA 0.01 0.14 0.35 -0.75 4.63 4.37 3k2hA1 ASP 498 HB2 0.03 0.07 -0.06 -0.04 2.71 2.71 3k2hA1 ASP 498 HB3 0.02 0.04 0.16 -0.04 2.70 2.87 3k2hA1 TYR 499 H 0.13 0.03 -0.17 -0.55 8.29 7.73 3k2hA1 TYR 499 HA 0.02 0.16 0.69 -0.75 4.56 4.67 3k2hA1 TYR 499 HB2 -0.00 -0.02 -0.05 -0.04 3.06 2.94 3k2hA1 TYR 499 HB3 -0.02 -0.05 0.10 -0.04 2.98 2.96 3k2hA1 TYR 499 HD2 0.02 -0.00 0.01 -0.04 7.15 7.14 3k2hA1 TYR 499 HE2 0.03 0.07 -0.09 -0.04 6.85 6.82 3k2hA1 VAL 500 H -0.05 0.36 0.19 -0.55 8.24 8.20 3k2hA1 VAL 500 HA -0.34 0.09 0.76 -0.75 4.13 3.89 3k2hA1 VAL 500 HB -0.22 0.06 0.11 -0.04 2.12 2.03 3k2hA1 VAL 500 HG13 -0.83 -0.01 -0.11 -0.04 0.97 -0.02 3k2hA1 VAL 500 HG23 -0.14 0.01 -0.13 -0.04 0.95 0.65 3k2hA1 SER 501 H -0.42 0.25 0.13 -0.55 8.46 7.88 3k2hA1 SER 501 HA -0.01 0.17 0.86 -0.75 4.49 4.75 3k2hA1 SER 501 HB2 -0.10 0.09 -0.07 -0.04 3.95 3.83 3k2hA1 SER 501 HB3 -0.98 -0.10 -0.28 -0.04 3.93 2.53 3k2hA1 HIS 502 H 0.23 0.60 0.13 -0.55 8.41 8.83 3k2hA1 HIS 502 HA 0.04 0.04 0.54 -0.75 4.63 4.50 3k2hA1 HIS 502 HB2 0.00 0.05 -0.18 -0.04 3.26 3.10 3k2hA1 HIS 502 HB3 0.01 0.04 0.08 -0.04 3.20 3.28 3k2hA1 HIS 502 HD2 -0.07 0.06 -0.11 -0.04 6.97 6.80 3k2hA1 HIS 502 HE1 -0.09 -0.08 0.03 -0.04 7.75 7.57 3k2hA1 PRO 503 HA 0.02 0.07 0.38 -0.51 4.44 4.40 3k2hA1 PRO 503 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 3k2hA1 PRO 503 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 3k2hA1 PRO 503 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 3k2hA1 PRO 503 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 3k2hA1 PRO 503 HD2 0.13 0.12 0.16 -0.04 3.68 4.05 3k2hA1 PRO 503 HD3 0.10 0.10 0.19 -0.04 3.65 3.99 3k2hA1 PRO 504 HA 0.03 -0.04 0.57 -0.51 4.44 4.49 3k2hA1 PRO 504 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.14 3k2hA1 PRO 504 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 3k2hA1 PRO 504 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3k2hA1 PRO 504 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 3k2hA1 PRO 504 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 3k2hA1 PRO 504 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 3k2hA1 ILE 505 H 0.01 0.16 0.08 -0.55 8.25 7.95 3k2hA1 ILE 505 HA 0.00 0.26 0.93 -0.75 4.18 4.61 3k2hA1 ILE 505 HB -0.01 -0.08 0.08 -0.04 1.89 1.85 3k2hA1 ILE 505 HG12 0.00 0.03 -0.07 -0.04 1.49 1.41 3k2hA1 ILE 505 HG13 0.01 0.09 -0.30 -0.04 1.21 0.97 3k2hA1 ILE 505 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 3k2hA1 ILE 505 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 3k2hA1 PRO 506 HA -0.02 -0.01 0.40 -0.51 4.44 4.30 3k2hA1 PRO 506 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 3k2hA1 PRO 506 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 3k2hA1 PRO 506 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 3k2hA1 PRO 506 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 3k2hA1 PRO 506 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 3k2hA1 PRO 506 HD3 0.00 0.27 -0.04 -0.04 3.65 3.84 3k2hA1 MET 507 H -0.05 0.22 0.18 -0.55 8.47 8.28 3k2hA1 MET 507 HA -0.03 0.11 0.59 -0.75 4.52 4.43 3k2hA1 MET 507 HB2 -0.21 0.02 -0.01 -0.04 2.15 1.91 3k2hA1 MET 507 HB3 -0.63 -0.07 -0.08 -0.04 2.03 1.20 3k2hA1 MET 507 HG2 -0.21 -0.01 0.10 -0.04 2.63 2.46 3k2hA1 MET 507 HG3 -0.13 0.19 -0.43 -0.04 2.56 2.15 3k2hA1 MET 507 HE3 -0.05 0.08 -0.06 -0.04 2.10 2.03 3k2hA1 ALA 508 H 0.12 0.19 0.07 -0.55 8.40 8.24 3k2hA1 ALA 508 HA -0.01 0.10 0.66 -0.75 4.34 4.34 3k2hA1 ALA 508 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 3k2hA1 MET 509 H -0.06 0.14 0.15 -0.55 8.47 8.15 3k2hA1 MET 509 HA -0.08 0.05 0.59 -0.75 4.52 4.33 3k2hA1 MET 509 HB2 -0.13 0.02 0.08 -0.04 2.15 2.08 3k2hA1 MET 509 HB3 -0.14 -0.02 -0.01 -0.04 2.03 1.82 3k2hA1 MET 509 HG2 -0.17 0.07 -0.05 -0.04 2.63 2.44 3k2hA1 MET 509 HG3 -0.17 -0.04 -0.01 -0.04 2.56 2.30 3k2hA1 MET 509 HE3 -0.19 0.01 -0.31 -0.04 2.10 1.57 3k2hA1 SER 510 H -0.36 0.13 0.14 -0.55 8.46 7.82 3k2hA1 SER 510 HA -0.16 0.15 0.81 -0.75 4.49 4.53 3k2hA1 SER 510 HB2 -0.87 -0.06 0.16 -0.04 3.95 3.14 3k2hA1 SER 510 HB3 -0.27 0.07 0.02 -0.04 3.93 3.71 3k2hA1 ALA 511 H -0.06 0.20 0.00 -0.55 8.40 8.00 3k2hA1 ALA 511 HA -0.11 0.13 0.29 -0.75 4.34 3.90 3k2hA1 ALA 511 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.30