============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. TYR 6 0.840 -13.733 58.053 30.773 -99.200 -91.000 HIS 22 0.900 -17.349 60.302 34.279 -99.200 -91.000 PHE 31 1.000 -10.306 33.387 34.174 -99.200 -91.000 TYR 41 0.840 -14.485 50.193 34.030 -99.200 -91.000 HIS 47 0.900 -10.911 43.381 44.998 -99.200 -91.000 PHE 70 1.000 -1.435 36.907 41.145 -99.200 -91.000 PHE 80 1.000 -0.384 45.131 34.222 -99.200 -91.000 TYR 85 0.840 -5.416 52.284 40.793 -99.200 -91.000 TYR 94 0.840 3.255 32.043 30.397 -99.200 -91.000 HIS 122 0.900 -0.138 29.291 42.027 -99.200 -91.000 PHE 126 1.000 4.554 27.476 41.962 -99.200 -91.000 PHE 132 1.000 9.088 32.107 42.680 -99.200 -91.000 TRP 151 1.040 -3.109 54.317 45.885 -99.200 -91.000 TRP6 151 1.020 -4.341 55.752 44.468 -99.200 -91.000 PHE 163 1.000 2.935 46.560 30.439 -99.200 -91.000 TYR 166 0.840 11.165 39.928 31.628 -99.200 -91.000 HIS 172 0.900 21.946 36.170 29.100 -99.200 -91.000 HIS 179 0.900 1.956 54.320 34.052 -99.200 -91.000 HIS 180 0.900 2.910 59.591 25.551 -99.200 -91.000 PHE 190 1.000 -12.578 52.451 22.005 -99.200 -91.000 PHE 193 1.000 -8.325 45.022 16.633 -99.200 -91.000 HIS 194 0.900 -13.300 50.980 12.187 -99.200 -91.000 PHE 201 1.000 -14.292 33.983 25.492 -99.200 -91.000 TRP 203 1.040 -8.599 31.209 23.082 -99.200 -91.000 TRP6 203 1.020 -6.340 30.684 22.632 -99.200 -91.000 HIS 207 0.900 0.755 34.693 32.762 -99.200 -91.000 HIS 208 0.900 2.201 36.981 23.089 -99.200 -91.000 TYR 220 0.840 -7.710 54.019 26.527 -99.200 -91.000 PHE 229 1.000 -6.275 22.609 31.723 -99.200 -91.000 PHE 231 1.000 -8.474 27.368 21.782 -99.200 -91.000 TRP 238 1.040 -12.337 31.696 20.950 -99.200 -91.000 TRP6 238 1.020 -10.816 31.520 19.142 -99.200 -91.000 HIS 241 0.900 -17.268 30.103 27.475 -99.200 -91.000 TYR 245 0.840 -20.654 35.001 28.572 -99.200 -91.000 PHE 255 1.000 -2.281 27.961 18.500 -99.200 -91.000 TYR 257 0.840 -8.787 32.344 14.071 -99.200 -91.000 TYR 259 0.840 -6.232 22.662 19.613 -99.200 -91.000 TRP 277 1.040 -15.310 36.448 16.396 -99.200 -91.000 TRP6 277 1.020 -14.572 34.215 16.172 -99.200 -91.000 PHE 281 1.000 -7.367 39.415 18.337 -99.200 -91.000 HIS 293 0.900 -8.010 23.944 5.623 -99.200 -91.000 PHE 294 1.000 -12.800 29.546 12.677 -99.200 -91.000 TYR 295 0.840 -16.607 31.492 4.562 -99.200 -91.000 PHE 298 1.000 -16.088 26.260 13.348 -99.200 -91.000 PHE 301 1.000 -23.059 25.285 12.801 -99.200 -91.000 PHE 303 1.000 -15.504 33.401 11.010 -99.200 -91.000 PHE 308 1.000 -10.653 34.114 9.820 -99.200 -91.000 TYR 309 0.840 -8.070 44.238 11.869 -99.200 -91.000 TYR 312 0.840 4.787 43.210 12.325 -99.200 -91.000 TYR 330 0.840 -7.892 37.400 4.616 -99.200 -91.000 PHE 340 1.000 14.054 35.177 -10.885 -99.200 -91.000 HIS 343 0.900 18.022 41.048 -0.383 -99.200 -91.000 HIS 346 0.900 11.557 38.586 -8.513 -99.200 -91.000 PHE 347 1.000 4.114 41.073 -6.557 -99.200 -91.000 TYR 356 0.840 5.502 31.883 -1.815 -99.200 -91.000 PHE 381 1.000 5.903 52.259 -1.602 -99.200 -91.000 TRP 388 1.040 14.723 49.174 10.315 -99.200 -91.000 TRP6 388 1.020 16.470 50.768 10.425 -99.200 -91.000 TYR 398 0.840 14.935 44.333 24.071 -99.200 -91.000 TRP 399 1.040 15.046 46.130 34.608 -99.200 -91.000 TRP6 399 1.020 14.231 48.275 35.157 -99.200 -91.000 HIS 407 0.900 21.410 43.648 17.573 -99.200 -91.000 PHE 409 1.000 13.517 48.899 22.056 -99.200 -91.000 TYR 419 0.840 12.721 55.114 11.465 -99.200 -91.000 PHE 427 1.000 5.820 41.905 -0.183 -99.200 -91.000 HIS 429 0.900 1.492 45.252 -4.127 -99.200 -91.000 TYR 434 0.840 0.787 41.981 1.157 -99.200 -91.000 TYR 446 0.840 11.421 26.930 17.094 -99.200 -91.000 HIS 450 0.900 20.197 25.915 24.900 -99.200 -91.000 TYR 451 0.840 12.281 27.699 21.864 -99.200 -91.000 PHE 457 1.000 13.655 17.583 31.899 -99.200 -91.000 HIS 460 0.900 12.440 14.421 32.750 -99.200 -91.000 HIS 464 0.900 7.525 8.552 31.847 -99.200 -91.000 HIS 465 0.900 4.577 6.146 33.492 -99.200 -91.000 PHE 473 1.000 12.399 16.465 13.511 -99.200 -91.000 HIS 479 0.900 7.186 28.898 -0.570 -99.200 -91.000 TYR 481 0.840 11.424 28.360 8.920 -99.200 -91.000 PHE 492 1.000 -0.237 -4.543 16.987 -99.200 -91.000 PHE 501 1.000 -1.452 11.817 16.747 -99.200 -91.000 PHE 505 1.000 -1.124 22.506 19.883 -99.200 -91.000 TYR 509 0.840 -0.521 27.385 24.401 -99.200 -91.000 HIS 512 0.900 9.290 23.429 26.539 -99.200 -91.000 HIS 517 0.900 3.598 24.598 13.683 -99.200 -91.000 HIS 528 0.900 22.315 2.648 23.120 -99.200 -91.000 PHE 538 1.000 16.860 6.883 12.563 -99.200 -91.000 HIS 542 0.900 16.801 7.288 8.344 -99.200 -91.000 TRP 554 1.040 -2.834 15.881 15.456 -99.200 -91.000 TRP6 554 1.020 -1.764 17.949 15.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxwA1 SER 0 HA -0.21 -0.02 0.09 -0.75 4.49 3.60 3kxwA1 SER 0 HB2 -1.95 0.04 0.06 -0.04 3.95 2.05 3kxwA1 SER 0 HB3 -1.16 0.05 -0.04 -0.04 3.93 2.74 3kxwA1 LEU 1 H -0.41 0.12 0.03 -0.55 8.37 7.56 3kxwA1 LEU 1 HA -0.01 0.09 0.26 -0.75 4.35 3.94 3kxwA1 LEU 1 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 3kxwA1 LEU 1 HB3 -0.02 -0.10 0.19 -0.04 1.64 1.67 3kxwA1 LEU 1 HG 0.06 0.00 -0.02 -0.04 1.64 1.65 3kxwA1 LEU 1 HD13 0.12 0.01 0.00 -0.04 0.93 1.03 3kxwA1 LEU 1 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 3kxwA1 LYS 2 H 0.03 0.11 0.08 -0.55 8.42 8.08 3kxwA1 LYS 2 HA -0.01 0.06 0.26 -0.75 4.32 3.88 3kxwA1 LYS 2 HB2 0.15 0.05 0.11 -0.04 1.87 2.13 3kxwA1 LYS 2 HB3 -0.09 -0.12 0.06 -0.04 1.79 1.59 3kxwA1 LYS 2 HG2 0.05 0.02 0.06 -0.04 1.46 1.54 3kxwA1 LYS 2 HG3 0.09 0.07 0.04 -0.04 1.46 1.62 3kxwA1 LYS 2 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3kxwA1 LYS 2 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 3kxwA1 LYS 2 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3kxwA1 LYS 2 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 3kxwA1 LYS 3 H -0.05 0.11 0.19 -0.55 8.42 8.11 3kxwA1 LYS 3 HA -0.03 0.21 0.24 -0.75 4.32 3.99 3kxwA1 LYS 3 HB2 -0.04 -0.07 0.13 -0.04 1.87 1.85 3kxwA1 LYS 3 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 3kxwA1 LYS 3 HG2 -0.01 -0.01 0.11 -0.04 1.46 1.50 3kxwA1 LYS 3 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 3kxwA1 LYS 3 HD2 -0.01 0.13 -0.02 -0.04 1.69 1.76 3kxwA1 LYS 3 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3kxwA1 LYS 3 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 3kxwA1 LYS 3 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3kxwA1 GLU 4 H -0.18 0.04 -0.13 -0.55 8.60 7.79 3kxwA1 GLU 4 HA -0.13 0.07 0.37 -0.75 4.29 3.84 3kxwA1 GLU 4 HB2 -0.22 -0.05 0.08 -0.04 2.09 1.86 3kxwA1 GLU 4 HB3 -0.63 0.06 -0.04 -0.04 1.99 1.34 3kxwA1 GLU 4 HG2 -0.19 0.04 -0.03 -0.04 2.34 2.11 3kxwA1 GLU 4 HG3 -0.10 -0.01 0.03 -0.04 2.34 2.22 3kxwA1 TYR 5 H -0.35 0.15 -0.38 -0.55 8.29 7.16 3kxwA1 TYR 5 HA -0.12 0.04 0.53 -0.75 4.56 4.26 3kxwA1 TYR 5 HB2 -0.24 0.14 -0.03 -0.04 3.06 2.88 3kxwA1 TYR 5 HB3 -0.27 0.09 -0.00 -0.04 2.98 2.75 3kxwA1 TYR 5 HD2 -0.21 -0.03 0.01 -0.04 7.15 6.87 3kxwA1 TYR 5 HE2 -0.28 -0.06 -0.12 -0.04 6.85 6.35 3kxwA1 LEU 6 H -0.01 0.32 -0.19 -0.55 8.37 7.95 3kxwA1 LEU 6 HA 0.07 0.12 0.36 -0.75 4.35 4.15 3kxwA1 LEU 6 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 3kxwA1 LEU 6 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 3kxwA1 LEU 6 HG -0.01 0.07 -0.29 -0.04 1.64 1.36 3kxwA1 LEU 6 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3kxwA1 LEU 6 HD23 0.05 0.04 -0.03 -0.04 0.89 0.91 3kxwA1 GLN 7 H -0.01 0.23 -0.57 -0.55 8.47 7.57 3kxwA1 GLN 7 HA 0.02 0.05 0.37 -0.75 4.36 4.05 3kxwA1 GLN 7 HB2 -0.03 0.12 0.06 -0.04 2.15 2.25 3kxwA1 GLN 7 HB3 -0.01 -0.11 0.03 -0.04 2.02 1.90 3kxwA1 GLN 7 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.27 3kxwA1 GLN 7 HG3 -0.01 0.12 -0.06 -0.04 2.39 2.39 3kxwA1 GLN 7 HE21 -0.02 -0.08 -0.08 -0.04 6.97 6.75 3kxwA1 GLN 7 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.58 3kxwA1 CYS 8 H 0.04 0.36 -0.41 -0.55 8.50 7.94 3kxwA1 CYS 8 HA 0.02 -0.06 0.36 -0.75 4.58 4.15 3kxwA1 CYS 8 HB2 0.09 0.24 0.04 -0.04 2.97 3.30 3kxwA1 CYS 8 HB3 0.05 -0.19 0.01 -0.04 2.97 2.79 3kxwA1 GLN 9 H 0.02 0.02 0.19 -0.55 8.47 8.15 3kxwA1 GLN 9 HA 0.06 0.27 0.64 -0.75 4.36 4.58 3kxwA1 GLN 9 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 3kxwA1 GLN 9 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 3kxwA1 GLN 9 HG2 0.01 0.08 0.01 -0.04 2.40 2.47 3kxwA1 GLN 9 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 3kxwA1 GLN 9 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 3kxwA1 GLN 9 HE22 0.01 -0.12 0.06 -0.04 7.69 7.60 3kxwA1 SER 10 H 0.02 0.06 0.03 -0.55 8.46 8.02 3kxwA1 SER 10 HA 0.09 0.27 0.47 -0.75 4.49 4.57 3kxwA1 SER 10 HB2 -0.20 0.02 0.14 -0.04 3.95 3.87 3kxwA1 SER 10 HB3 -0.22 0.15 -0.17 -0.04 3.93 3.65 3kxwA1 LEU 11 H 0.20 0.25 0.12 -0.55 8.37 8.39 3kxwA1 LEU 11 HA 0.14 0.15 0.42 -0.75 4.35 4.31 3kxwA1 LEU 11 HB2 0.13 0.06 0.08 -0.04 1.64 1.87 3kxwA1 LEU 11 HB3 0.17 0.01 0.04 -0.04 1.64 1.82 3kxwA1 LEU 11 HG 0.13 -0.04 -0.13 -0.04 1.64 1.56 3kxwA1 LEU 11 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 3kxwA1 LEU 11 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 3kxwA1 VAL 12 H 0.03 0.09 -0.25 -0.55 8.24 7.56 3kxwA1 VAL 12 HA -0.15 0.11 0.36 -0.75 4.13 3.70 3kxwA1 VAL 12 HB -0.16 -0.08 0.01 -0.04 2.12 1.86 3kxwA1 VAL 12 HG13 -0.81 0.03 -0.14 -0.04 0.97 0.00 3kxwA1 VAL 12 HG23 -0.06 0.06 -0.16 -0.04 0.95 0.75 3kxwA1 ASP 13 H -0.04 0.13 -0.24 -0.55 8.40 7.70 3kxwA1 ASP 13 HA -0.02 0.08 0.45 -0.75 4.63 4.38 3kxwA1 ASP 13 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 3kxwA1 ASP 13 HB3 0.02 0.04 0.05 -0.04 2.70 2.76 3kxwA1 VAL 14 H 0.05 0.30 -0.21 -0.55 8.24 7.84 3kxwA1 VAL 14 HA 0.09 0.04 0.52 -0.75 4.13 4.03 3kxwA1 VAL 14 HB 0.10 0.05 0.14 -0.04 2.12 2.37 3kxwA1 VAL 14 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.71 3kxwA1 VAL 14 HG23 0.15 0.04 0.01 -0.04 0.95 1.11 3kxwA1 VAL 15 H 0.07 0.57 -0.13 -0.55 8.24 8.20 3kxwA1 VAL 15 HA 0.13 0.09 0.40 -0.75 4.13 4.00 3kxwA1 VAL 15 HB 0.20 0.09 0.11 -0.04 2.12 2.48 3kxwA1 VAL 15 HG13 0.20 -0.02 -0.15 -0.04 0.97 0.95 3kxwA1 VAL 15 HG23 0.16 0.04 -0.04 -0.04 0.95 1.07 3kxwA1 ARG 16 H 0.04 0.56 -0.09 -0.55 8.46 8.43 3kxwA1 ARG 16 HA 0.11 0.01 0.37 -0.75 4.34 4.08 3kxwA1 ARG 16 HB2 0.03 0.03 0.14 -0.04 1.90 2.06 3kxwA1 ARG 16 HB3 0.09 -0.04 -0.05 -0.04 1.80 1.75 3kxwA1 ARG 16 HG2 0.10 -0.03 0.01 -0.04 1.67 1.71 3kxwA1 ARG 16 HG3 -0.15 0.16 0.04 -0.04 1.67 1.67 3kxwA1 ARG 16 HD2 0.18 0.02 -0.05 -0.04 3.22 3.33 3kxwA1 ARG 16 HD3 0.05 -0.06 -0.09 -0.04 3.22 3.07 3kxwA1 LEU 17 H 0.06 0.56 -0.28 -0.55 8.37 8.16 3kxwA1 LEU 17 HA 0.09 -0.00 0.43 -0.75 4.35 4.11 3kxwA1 LEU 17 HB2 0.04 0.06 0.10 -0.04 1.64 1.79 3kxwA1 LEU 17 HB3 0.16 0.12 0.12 -0.04 1.64 1.99 3kxwA1 LEU 17 HG -0.39 -0.04 -0.16 -0.04 1.64 1.01 3kxwA1 LEU 17 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 3kxwA1 LEU 17 HD23 -0.34 -0.01 -0.15 -0.04 0.89 0.35 3kxwA1 ARG 18 H -0.01 0.71 -0.02 -0.55 8.46 8.58 3kxwA1 ARG 18 HA -0.11 -0.04 0.52 -0.75 4.34 3.96 3kxwA1 ARG 18 HB2 -0.38 0.11 0.14 -0.04 1.90 1.73 3kxwA1 ARG 18 HB3 -1.12 -0.04 -0.02 -0.04 1.80 0.58 3kxwA1 ARG 18 HG2 -0.85 -0.13 0.04 -0.04 1.67 0.68 3kxwA1 ARG 18 HG3 -0.60 0.19 0.08 -0.04 1.67 1.30 3kxwA1 ARG 18 HD2 -0.54 0.14 0.00 -0.04 3.22 2.78 3kxwA1 ARG 18 HD3 -0.93 -0.08 -0.00 -0.04 3.22 2.17 3kxwA1 ALA 19 H 0.05 0.61 -0.34 -0.55 8.40 8.17 3kxwA1 ALA 19 HA 0.11 -0.04 0.26 -0.75 4.34 3.91 3kxwA1 ALA 19 HB3 0.11 0.04 -0.05 -0.04 1.41 1.47 3kxwA1 LEU 20 H 0.11 0.33 -0.41 -0.55 8.37 7.85 3kxwA1 LEU 20 HA 0.07 0.08 0.76 -0.75 4.35 4.51 3kxwA1 LEU 20 HB2 0.20 0.09 0.13 -0.04 1.64 2.02 3kxwA1 LEU 20 HB3 0.08 -0.09 0.02 -0.04 1.64 1.61 3kxwA1 LEU 20 HG 0.10 0.32 0.06 -0.04 1.64 2.08 3kxwA1 LEU 20 HD13 0.08 -0.03 -0.02 -0.04 0.93 0.91 3kxwA1 LEU 20 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 3kxwA1 HIS 21 H 0.26 0.52 0.05 -0.55 8.41 8.69 3kxwA1 HIS 21 HA 0.01 0.02 0.53 -0.75 4.63 4.43 3kxwA1 HIS 21 HB2 0.07 0.08 0.14 -0.04 3.26 3.52 3kxwA1 HIS 21 HB3 0.03 -0.05 -0.01 -0.04 3.20 3.13 3kxwA1 HIS 21 HD2 0.00 0.09 0.03 -0.04 6.97 7.05 3kxwA1 HIS 21 HE1 -0.16 -0.08 -0.01 -0.04 7.75 7.45 3kxwA1 SER 22 H 0.07 0.62 -0.19 -0.55 8.46 8.42 3kxwA1 SER 22 HA 0.05 0.11 0.76 -0.75 4.49 4.66 3kxwA1 SER 22 HB2 0.04 -0.10 0.13 -0.04 3.95 3.97 3kxwA1 SER 22 HB3 0.04 0.04 -0.17 -0.04 3.93 3.81 3kxwA1 PRO 23 HA 0.09 0.03 0.41 -0.51 4.44 4.47 3kxwA1 PRO 23 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.21 3kxwA1 PRO 23 HB3 0.05 0.12 0.17 -0.04 2.02 2.32 3kxwA1 PRO 23 HG2 0.04 -0.06 0.05 -0.04 2.03 2.02 3kxwA1 PRO 23 HG3 0.04 0.10 0.05 -0.04 2.03 2.19 3kxwA1 PRO 23 HD2 0.04 0.12 -0.07 -0.04 3.68 3.73 3kxwA1 PRO 23 HD3 0.05 0.26 -0.48 -0.04 3.65 3.45 3kxwA1 ASN 24 H 0.06 0.13 -0.22 -0.55 8.53 7.95 3kxwA1 ASN 24 HA 0.05 0.15 0.69 -0.75 4.76 4.90 3kxwA1 ASN 24 HB2 0.04 0.01 0.02 -0.04 2.88 2.91 3kxwA1 ASN 24 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 3kxwA1 ASN 24 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3kxwA1 ASN 24 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 3kxwA1 LYS 25 H 0.11 0.34 -0.35 -0.55 8.42 7.97 3kxwA1 LYS 25 HA 0.08 0.01 0.53 -0.75 4.32 4.18 3kxwA1 LYS 25 HB2 0.09 -0.07 0.11 -0.04 1.87 1.95 3kxwA1 LYS 25 HB3 0.24 0.04 0.09 -0.04 1.79 2.12 3kxwA1 LYS 25 HG2 0.17 0.23 -0.19 -0.04 1.46 1.63 3kxwA1 LYS 25 HG3 0.09 -0.07 0.06 -0.04 1.46 1.50 3kxwA1 LYS 25 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.60 3kxwA1 LYS 25 HD3 0.10 0.31 0.02 -0.04 1.68 2.07 3kxwA1 LYS 25 HE2 0.04 -0.01 0.05 -0.04 2.99 3.03 3kxwA1 LYS 25 HE3 0.02 -0.10 0.04 -0.04 2.99 2.92 3kxwA1 LYS 26 H 0.06 0.10 0.18 -0.55 8.42 8.21 3kxwA1 LYS 26 HA 0.00 0.01 0.45 -0.75 4.32 4.02 3kxwA1 LYS 26 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 3kxwA1 LYS 26 HB3 0.00 -0.01 -0.10 -0.04 1.79 1.64 3kxwA1 LYS 26 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3kxwA1 LYS 26 HG3 0.04 -0.00 0.12 -0.04 1.46 1.58 3kxwA1 LYS 26 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 3kxwA1 LYS 26 HD3 0.04 -0.00 -0.06 -0.04 1.68 1.62 3kxwA1 LYS 26 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 3kxwA1 LYS 26 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 3kxwA1 SER 27 H -0.12 0.06 0.16 -0.55 8.46 8.01 3kxwA1 SER 27 HA -0.15 0.31 0.84 -0.75 4.49 4.73 3kxwA1 SER 27 HB2 -1.01 0.02 -0.15 -0.04 3.95 2.77 3kxwA1 SER 27 HB3 -0.37 -0.07 0.05 -0.04 3.93 3.50 3kxwA1 CYS 28 H -0.15 0.09 0.21 -0.55 8.50 8.11 3kxwA1 CYS 28 HA -0.11 0.39 1.08 -0.75 4.58 5.18 3kxwA1 CYS 28 HB2 -0.14 -0.09 0.11 -0.04 2.97 2.80 3kxwA1 CYS 28 HB3 -0.11 0.01 -0.05 -0.04 2.97 2.78 3kxwA1 THR 29 H -0.10 0.84 0.42 -0.55 8.28 8.89 3kxwA1 THR 29 HA -0.04 0.27 1.14 -0.75 4.39 5.00 3kxwA1 THR 29 HB -0.17 0.03 0.14 -0.04 4.32 4.28 3kxwA1 THR 29 HG23 -0.12 -0.03 -0.22 -0.04 1.22 0.82 3kxwA1 PHE 30 H 0.06 0.63 0.35 -0.55 8.34 8.83 3kxwA1 PHE 30 HA -0.13 0.21 1.02 -0.75 4.62 4.97 3kxwA1 PHE 30 HB2 -0.11 -0.02 -0.09 -0.04 3.15 2.89 3kxwA1 PHE 30 HB3 -0.08 -0.08 0.08 -0.04 3.06 2.94 3kxwA1 PHE 30 HD2 -0.08 -0.01 -0.16 -0.04 7.28 6.98 3kxwA1 PHE 30 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 3kxwA1 PHE 30 HZ 0.04 -0.00 -0.09 -0.04 7.32 7.23 3kxwA1 LEU 31 H -0.87 0.28 0.20 -0.55 8.37 7.43 3kxwA1 LEU 31 HA -0.10 0.33 0.88 -0.75 4.35 4.70 3kxwA1 LEU 31 HB2 -0.27 -0.01 0.05 -0.04 1.64 1.38 3kxwA1 LEU 31 HB3 -0.15 0.11 -0.05 -0.04 1.64 1.51 3kxwA1 LEU 31 HG -0.33 -0.06 -0.16 -0.04 1.64 1.04 3kxwA1 LEU 31 HD13 -0.61 0.01 -0.08 -0.04 0.93 0.21 3kxwA1 LEU 31 HD23 -0.13 0.02 -0.19 -0.04 0.89 0.54 3kxwA1 ASN 32 H 0.02 0.40 0.05 -0.55 8.53 8.46 3kxwA1 ASN 32 HA 0.04 0.17 0.62 -0.75 4.76 4.83 3kxwA1 ASN 32 HB2 0.19 0.05 -0.05 -0.04 2.88 3.02 3kxwA1 ASN 32 HB3 0.10 -0.07 0.12 -0.04 2.79 2.90 3kxwA1 ASN 32 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.06 3kxwA1 ASN 32 HD22 0.11 -0.02 -0.02 -0.04 7.74 7.76 3kxwA1 LYS 33 H 0.10 0.19 0.01 -0.55 8.42 8.17 3kxwA1 LYS 33 HA 0.09 0.07 0.32 -0.75 4.32 4.05 3kxwA1 LYS 33 HB2 0.07 0.15 0.29 -0.04 1.87 2.33 3kxwA1 LYS 33 HB3 0.06 -0.01 0.22 -0.04 1.79 2.02 3kxwA1 LYS 33 HG2 0.09 -0.04 -0.19 -0.04 1.46 1.28 3kxwA1 LYS 33 HG3 0.07 0.00 -0.02 -0.04 1.46 1.47 3kxwA1 LYS 33 HD2 0.06 0.02 0.03 -0.04 1.69 1.76 3kxwA1 LYS 33 HD3 0.09 0.02 0.04 -0.04 1.68 1.79 3kxwA1 LYS 33 HE2 0.13 0.00 -0.02 -0.04 2.99 3.06 3kxwA1 LYS 33 HE3 0.08 -0.02 -0.01 -0.04 2.99 2.99 3kxwA1 GLU 34 H 0.06 0.10 0.22 -0.55 8.60 8.44 3kxwA1 GLU 34 HA 0.10 0.24 0.74 -0.75 4.29 4.62 3kxwA1 GLU 34 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 3kxwA1 GLU 34 HB3 0.05 0.01 0.15 -0.04 1.99 2.17 3kxwA1 GLU 34 HG2 0.05 -0.08 -0.11 -0.04 2.34 2.16 3kxwA1 GLU 34 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 3kxwA1 LEU 35 H 0.06 0.47 -0.14 -0.55 8.37 8.21 3kxwA1 LEU 35 HA 0.05 0.10 0.72 -0.75 4.35 4.46 3kxwA1 LEU 35 HB2 0.06 0.04 0.14 -0.04 1.64 1.84 3kxwA1 LEU 35 HB3 0.05 0.00 0.04 -0.04 1.64 1.69 3kxwA1 LEU 35 HG 0.05 -0.08 0.06 -0.04 1.64 1.62 3kxwA1 LEU 35 HD13 0.05 -0.00 0.02 -0.04 0.93 0.95 3kxwA1 LEU 35 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 3kxwA1 GLU 36 H 0.04 0.20 0.20 -0.55 8.60 8.49 3kxwA1 GLU 36 HA 0.02 0.25 0.87 -0.75 4.29 4.68 3kxwA1 GLU 36 HB2 0.05 -0.03 0.04 -0.04 2.09 2.12 3kxwA1 GLU 36 HB3 0.04 -0.03 -0.09 -0.04 1.99 1.88 3kxwA1 GLU 36 HG2 0.04 0.04 -0.08 -0.04 2.34 2.30 3kxwA1 GLU 36 HG3 0.12 0.03 -0.18 -0.04 2.34 2.27 3kxwA1 GLU 37 H 0.03 0.59 0.29 -0.55 8.60 8.96 3kxwA1 GLU 37 HA 0.02 0.13 0.67 -0.75 4.29 4.36 3kxwA1 GLU 37 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.06 3kxwA1 GLU 37 HB3 0.04 -0.06 0.12 -0.04 1.99 2.05 3kxwA1 GLU 37 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 3kxwA1 GLU 37 HG3 0.00 0.02 0.13 -0.04 2.34 2.46 3kxwA1 THR 38 H -0.00 0.23 0.10 -0.55 8.28 8.05 3kxwA1 THR 38 HA -0.03 0.46 1.01 -0.75 4.39 5.08 3kxwA1 THR 38 HB 0.00 -0.04 0.03 -0.04 4.32 4.28 3kxwA1 THR 38 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 3kxwA1 THR 40 HA -0.03 0.05 0.29 -0.75 4.39 3.94 3kxwA1 THR 40 HB 0.06 0.20 0.07 -0.04 4.32 4.61 3kxwA1 THR 40 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 3kxwA1 TYR 41 H 0.16 0.54 0.13 -0.55 8.29 8.57 3kxwA1 TYR 41 HA -0.01 0.00 0.57 -0.75 4.56 4.37 3kxwA1 TYR 41 HB2 0.01 0.21 0.07 -0.04 3.06 3.30 3kxwA1 TYR 41 HB3 0.01 -0.07 -0.20 -0.04 2.98 2.68 3kxwA1 TYR 41 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 3kxwA1 TYR 41 HE2 -0.05 0.08 -0.10 -0.04 6.85 6.74 3kxwA1 GLU 42 H 0.11 0.64 0.14 -0.55 8.60 8.95 3kxwA1 GLU 42 HA 0.07 0.05 0.44 -0.75 4.29 4.10 3kxwA1 GLU 42 HB2 0.06 -0.00 0.21 -0.04 2.09 2.31 3kxwA1 GLU 42 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 3kxwA1 GLU 42 HG2 0.01 -0.04 -0.26 -0.04 2.34 2.01 3kxwA1 GLU 42 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 3kxwA1 GLN 43 H 0.02 0.20 -0.33 -0.55 8.47 7.83 3kxwA1 GLN 43 HA -0.01 -0.02 0.41 -0.75 4.36 3.99 3kxwA1 GLN 43 HB2 0.02 0.31 0.14 -0.04 2.15 2.57 3kxwA1 GLN 43 HB3 0.12 -0.07 -0.02 -0.04 2.02 2.01 3kxwA1 GLN 43 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 3kxwA1 GLN 43 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 3kxwA1 GLN 43 HE21 0.01 0.05 0.53 -0.04 6.97 7.52 3kxwA1 GLN 43 HE22 0.00 0.35 0.67 -0.04 7.69 8.67 3kxwA1 LEU 44 H -0.03 0.69 -0.01 -0.55 8.37 8.48 3kxwA1 LEU 44 HA -0.04 -0.04 0.42 -0.75 4.35 3.93 3kxwA1 LEU 44 HB2 -0.14 0.04 0.11 -0.04 1.64 1.61 3kxwA1 LEU 44 HB3 -0.09 0.09 0.18 -0.04 1.64 1.79 3kxwA1 LEU 44 HG -0.07 -0.02 -0.22 -0.04 1.64 1.29 3kxwA1 LEU 44 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 3kxwA1 LEU 44 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.64 3kxwA1 ASP 45 H 0.01 0.69 -0.12 -0.55 8.40 8.44 3kxwA1 ASP 45 HA -0.13 -0.02 0.41 -0.75 4.63 4.14 3kxwA1 ASP 45 HB2 0.10 0.06 0.01 -0.04 2.71 2.84 3kxwA1 ASP 45 HB3 0.04 0.13 0.12 -0.04 2.70 2.95 3kxwA1 GLN 46 H -0.06 0.56 -0.14 -0.55 8.47 8.28 3kxwA1 GLN 46 HA -0.11 0.02 0.45 -0.75 4.36 3.97 3kxwA1 GLN 46 HB2 -0.14 0.08 0.19 -0.04 2.15 2.23 3kxwA1 GLN 46 HB3 -0.17 -0.11 0.04 -0.04 2.02 1.74 3kxwA1 GLN 46 HG2 -0.03 0.23 0.08 -0.04 2.40 2.64 3kxwA1 GLN 46 HG3 -0.05 -0.08 0.01 -0.04 2.39 2.23 3kxwA1 GLN 46 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3kxwA1 GLN 46 HE22 -0.05 -0.02 0.04 -0.04 7.69 7.62 3kxwA1 HIS 47 H -0.09 0.78 -0.00 -0.55 8.41 8.55 3kxwA1 HIS 47 HA -0.12 -0.04 0.47 -0.75 4.63 4.19 3kxwA1 HIS 47 HB2 -0.15 0.14 0.15 -0.04 3.26 3.36 3kxwA1 HIS 47 HB3 -0.15 -0.06 -0.04 -0.04 3.20 2.91 3kxwA1 HIS 47 HD2 -0.08 0.10 -0.12 -0.04 6.97 6.82 3kxwA1 HIS 47 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 3kxwA1 ALA 48 H -0.24 0.68 -0.11 -0.55 8.40 8.19 3kxwA1 ALA 48 HA -0.35 0.02 0.40 -0.75 4.34 3.66 3kxwA1 ALA 48 HB3 -0.98 0.03 -0.04 -0.04 1.41 0.37 3kxwA1 LYS 49 H -0.47 0.61 -0.17 -0.55 8.42 7.83 3kxwA1 LYS 49 HA -0.70 0.03 0.47 -0.75 4.32 3.37 3kxwA1 LYS 49 HB2 -0.15 0.04 0.20 -0.04 1.87 1.92 3kxwA1 LYS 49 HB3 -0.00 0.12 0.09 -0.04 1.79 1.96 3kxwA1 LYS 49 HG2 -0.49 -0.03 0.01 -0.04 1.46 0.91 3kxwA1 LYS 49 HG3 -0.43 0.05 0.06 -0.04 1.46 1.09 3kxwA1 LYS 49 HD2 -0.03 0.01 -0.20 -0.04 1.69 1.43 3kxwA1 LYS 49 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.62 3kxwA1 LYS 49 HE2 0.38 0.02 -0.04 -0.04 2.99 3.31 3kxwA1 LYS 49 HE3 0.11 -0.02 -0.04 -0.04 2.99 2.99 3kxwA1 ALA 50 H -0.16 0.60 -0.11 -0.55 8.40 8.19 3kxwA1 ALA 50 HA -0.01 -0.04 0.13 -0.75 4.34 3.67 3kxwA1 ALA 50 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 3kxwA1 ILE 51 H -0.11 0.62 -0.19 -0.55 8.25 8.02 3kxwA1 ILE 51 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 3kxwA1 ILE 51 HB -0.12 0.10 0.11 -0.04 1.89 1.94 3kxwA1 ILE 51 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.31 3kxwA1 ILE 51 HG13 -0.02 0.02 -0.05 -0.04 1.21 1.11 3kxwA1 ILE 51 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 3kxwA1 ILE 51 HD13 -0.08 -0.02 -0.31 -0.04 0.88 0.43 3kxwA1 ALA 52 H -0.15 0.66 -0.09 -0.55 8.40 8.28 3kxwA1 ALA 52 HA 0.05 0.04 0.40 -0.75 4.34 4.07 3kxwA1 ALA 52 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 3kxwA1 ALA 53 H 0.08 0.58 -0.31 -0.55 8.40 8.21 3kxwA1 ALA 53 HA 0.21 0.02 0.33 -0.75 4.34 4.15 3kxwA1 ALA 53 HB3 0.14 -0.00 -0.08 -0.04 1.41 1.42 3kxwA1 THR 54 H 0.05 0.46 -0.26 -0.55 8.28 7.97 3kxwA1 THR 54 HA 0.04 -0.00 0.50 -0.75 4.39 4.17 3kxwA1 THR 54 HB 0.03 0.13 0.10 -0.04 4.32 4.53 3kxwA1 THR 54 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 3kxwA1 LEU 55 H 0.05 0.61 -0.14 -0.55 8.37 8.35 3kxwA1 LEU 55 HA 0.04 -0.01 0.33 -0.75 4.35 3.95 3kxwA1 LEU 55 HB2 0.07 0.14 0.10 -0.04 1.64 1.91 3kxwA1 LEU 55 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 3kxwA1 LEU 55 HG 0.03 0.11 -0.08 -0.04 1.64 1.66 3kxwA1 LEU 55 HD13 0.02 0.00 -0.23 -0.04 0.93 0.68 3kxwA1 LEU 55 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3kxwA1 GLN 56 H 0.10 0.62 -0.18 -0.55 8.47 8.46 3kxwA1 GLN 56 HA 0.06 0.21 0.48 -0.75 4.36 4.35 3kxwA1 GLN 56 HB2 0.10 0.05 0.17 -0.04 2.15 2.44 3kxwA1 GLN 56 HB3 0.05 -0.08 0.05 -0.04 2.02 2.00 3kxwA1 GLN 56 HG2 0.08 0.04 0.07 -0.04 2.40 2.55 3kxwA1 GLN 56 HG3 0.15 0.07 0.08 -0.04 2.39 2.65 3kxwA1 GLN 56 HE21 -0.07 0.56 0.13 -0.04 6.97 7.55 3kxwA1 GLN 56 HE22 0.10 -0.01 0.05 -0.04 7.69 7.79 3kxwA1 ALA 57 H 0.05 0.55 -0.21 -0.55 8.40 8.25 3kxwA1 ALA 57 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 3kxwA1 ALA 57 HB3 0.03 -0.01 0.11 -0.04 1.41 1.51 3kxwA1 GLU 58 H 0.04 0.41 -0.47 -0.55 8.60 8.03 3kxwA1 GLU 58 HA 0.02 0.07 0.66 -0.75 4.29 4.29 3kxwA1 GLU 58 HB2 0.03 0.07 0.06 -0.04 2.09 2.20 3kxwA1 GLU 58 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 3kxwA1 GLU 58 HG2 0.03 0.08 -0.06 -0.04 2.34 2.35 3kxwA1 GLU 58 HG3 0.03 -0.08 -0.09 -0.04 2.34 2.16 3kxwA1 GLY 59 H 0.03 0.47 -0.41 -0.55 8.43 7.98 3kxwA1 GLY 59 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 3kxwA1 GLY 59 HA3 0.02 0.05 0.44 -0.51 4.01 4.01 3kxwA1 ALA 60 H 0.03 0.40 -0.14 -0.55 8.40 8.15 3kxwA1 ALA 60 HA 0.03 0.01 0.56 -0.75 4.34 4.19 3kxwA1 ALA 60 HB3 0.03 -0.02 -0.12 -0.04 1.41 1.27 3kxwA1 LYS 61 H 0.03 0.09 0.17 -0.55 8.42 8.16 3kxwA1 LYS 61 HA 0.03 0.21 0.76 -0.75 4.32 4.57 3kxwA1 LYS 61 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 3kxwA1 LYS 61 HB3 0.03 0.01 0.07 -0.04 1.79 1.85 3kxwA1 LYS 61 HG2 0.02 0.19 -0.09 -0.04 1.46 1.55 3kxwA1 LYS 61 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.35 3kxwA1 LYS 61 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.56 3kxwA1 LYS 61 HD3 0.02 0.18 -0.27 -0.04 1.68 1.57 3kxwA1 LYS 61 HE2 0.02 0.19 -0.10 -0.04 2.99 3.06 3kxwA1 LYS 61 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.83 3kxwA1 PRO 62 HA 0.05 0.24 0.35 -0.51 4.44 4.57 3kxwA1 PRO 62 HB2 0.03 -0.07 0.11 -0.04 2.28 2.31 3kxwA1 PRO 62 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 3kxwA1 PRO 62 HG2 0.02 -0.07 0.11 -0.04 2.03 2.04 3kxwA1 PRO 62 HG3 0.04 0.15 0.11 -0.04 2.03 2.28 3kxwA1 PRO 62 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 3kxwA1 PRO 62 HD3 0.03 0.21 0.22 -0.04 3.65 4.06 3kxwA1 GLY 63 H 0.04 0.62 0.33 -0.55 8.43 8.88 3kxwA1 GLY 63 HA2 0.06 -0.02 0.39 -0.51 4.01 3.93 3kxwA1 GLY 63 HA3 0.07 0.06 0.76 -0.51 4.01 4.39 3kxwA1 ASP 64 H 0.03 0.52 -0.23 -0.55 8.40 8.17 3kxwA1 ASP 64 HA 0.02 0.07 0.55 -0.75 4.63 4.52 3kxwA1 ASP 64 HB2 0.02 0.09 0.11 -0.04 2.71 2.88 3kxwA1 ASP 64 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 3kxwA1 ARG 65 H -0.06 0.22 0.22 -0.55 8.46 8.28 3kxwA1 ARG 65 HA -0.14 0.25 0.83 -0.75 4.34 4.53 3kxwA1 ARG 65 HB2 -0.15 0.12 -0.01 -0.04 1.90 1.82 3kxwA1 ARG 65 HB3 -0.15 -0.04 -0.15 -0.04 1.80 1.42 3kxwA1 ARG 65 HG2 -0.61 -0.02 -0.06 -0.04 1.67 0.94 3kxwA1 ARG 65 HG3 -0.43 -0.00 -0.09 -0.04 1.67 1.10 3kxwA1 ARG 65 HD2 -1.28 -0.09 -0.05 -0.04 3.22 1.77 3kxwA1 ARG 65 HD3 -0.30 -0.06 -0.12 -0.04 3.22 2.70 3kxwA1 VAL 66 H -0.06 0.66 0.17 -0.55 8.24 8.46 3kxwA1 VAL 66 HA -0.00 0.16 0.96 -0.75 4.13 4.49 3kxwA1 VAL 66 HB -0.02 -0.04 -0.04 -0.04 2.12 1.98 3kxwA1 VAL 66 HG13 0.02 0.00 -0.27 -0.04 0.97 0.69 3kxwA1 VAL 66 HG23 -0.00 0.00 -0.26 -0.04 0.95 0.65 3kxwA1 LEU 67 H 0.01 0.51 0.26 -0.55 8.37 8.61 3kxwA1 LEU 67 HA 0.03 0.21 0.68 -0.75 4.35 4.51 3kxwA1 LEU 67 HB2 0.03 0.04 0.06 -0.04 1.64 1.72 3kxwA1 LEU 67 HB3 0.04 -0.10 0.13 -0.04 1.64 1.67 3kxwA1 LEU 67 HG 0.01 -0.03 -0.20 -0.04 1.64 1.37 3kxwA1 LEU 67 HD13 0.01 0.06 -0.05 -0.04 0.93 0.91 3kxwA1 LEU 67 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 3kxwA1 LEU 68 H 0.07 0.77 0.21 -0.55 8.37 8.87 3kxwA1 LEU 68 HA 0.16 0.15 0.95 -0.75 4.35 4.85 3kxwA1 LEU 68 HB2 0.18 -0.06 0.06 -0.04 1.64 1.79 3kxwA1 LEU 68 HB3 0.38 -0.03 -0.07 -0.04 1.64 1.87 3kxwA1 LEU 68 HG 0.08 0.04 -0.30 -0.04 1.64 1.42 3kxwA1 LEU 68 HD13 0.09 0.00 -0.18 -0.04 0.93 0.81 3kxwA1 LEU 68 HD23 0.13 0.03 -0.30 -0.04 0.89 0.71 3kxwA1 LEU 69 H -0.24 0.69 0.06 -0.55 8.37 8.34 3kxwA1 LEU 69 HA -0.13 0.25 0.78 -0.75 4.35 4.50 3kxwA1 LEU 69 HB2 -0.33 -0.02 -0.09 -0.04 1.64 1.16 3kxwA1 LEU 69 HB3 -0.42 -0.00 0.11 -0.04 1.64 1.29 3kxwA1 LEU 69 HG -0.47 0.09 -0.13 -0.04 1.64 1.08 3kxwA1 LEU 69 HD13 -1.18 -0.01 -0.10 -0.04 0.93 -0.39 3kxwA1 LEU 69 HD23 -0.43 -0.02 -0.22 -0.04 0.89 0.18 3kxwA1 PHE 70 H 0.16 0.52 0.17 -0.55 8.34 8.64 3kxwA1 PHE 70 HA 0.08 0.06 0.85 -0.75 4.62 4.85 3kxwA1 PHE 70 HB2 -0.00 -0.00 -0.13 -0.04 3.15 2.97 3kxwA1 PHE 70 HB3 -0.05 0.14 -0.09 -0.04 3.06 3.03 3kxwA1 PHE 70 HD2 -0.04 -0.04 -0.27 -0.04 7.28 6.88 3kxwA1 PHE 70 HE2 -0.05 -0.08 -0.15 -0.04 7.38 7.07 3kxwA1 PHE 70 HZ -0.04 -0.10 -0.20 -0.04 7.32 6.94 3kxwA1 ALA 71 H 0.21 0.04 0.13 -0.55 8.40 8.24 3kxwA1 ALA 71 HA 0.22 0.13 0.76 -0.75 4.34 4.70 3kxwA1 ALA 71 HB3 0.13 -0.01 0.13 -0.04 1.41 1.62 3kxwA1 PRO 72 HA -0.13 0.06 0.45 -0.51 4.44 4.31 3kxwA1 PRO 72 HB2 0.29 0.03 0.03 -0.04 2.28 2.59 3kxwA1 PRO 72 HB3 0.14 0.12 0.09 -0.04 2.02 2.33 3kxwA1 PRO 72 HG2 0.26 -0.04 0.16 -0.04 2.03 2.37 3kxwA1 PRO 72 HG3 0.19 0.05 0.15 -0.04 2.03 2.38 3kxwA1 PRO 72 HD2 0.19 0.05 0.24 -0.04 3.68 4.11 3kxwA1 PRO 72 HD3 0.26 0.14 0.28 -0.04 3.65 4.29 3kxwA1 GLY 73 H -0.43 0.26 0.19 -0.55 8.43 7.90 3kxwA1 GLY 73 HA2 -2.21 0.07 0.30 -0.51 4.01 1.65 3kxwA1 GLY 73 HA3 -0.74 0.12 0.56 -0.51 4.01 3.44 3kxwA1 LEU 74 H -0.42 0.17 0.12 -0.55 8.37 7.69 3kxwA1 LEU 74 HA -0.26 0.14 0.49 -0.75 4.35 3.97 3kxwA1 LEU 74 HB2 -0.20 0.01 0.05 -0.04 1.64 1.47 3kxwA1 LEU 74 HB3 -0.21 0.01 -0.00 -0.04 1.64 1.40 3kxwA1 LEU 74 HG -0.07 -0.04 0.01 -0.04 1.64 1.49 3kxwA1 LEU 74 HD13 -0.07 0.05 -0.13 -0.04 0.93 0.74 3kxwA1 LEU 74 HD23 -0.10 0.01 -0.20 -0.04 0.89 0.56 3kxwA1 PRO 75 HA -0.33 0.07 0.40 -0.51 4.44 4.08 3kxwA1 PRO 75 HB2 -0.24 0.10 -0.06 -0.04 2.28 2.05 3kxwA1 PRO 75 HB3 -0.14 0.01 0.01 -0.04 2.02 1.86 3kxwA1 PRO 75 HG2 -0.10 0.06 0.02 -0.04 2.03 1.97 3kxwA1 PRO 75 HG3 -0.14 0.04 0.01 -0.04 2.03 1.90 3kxwA1 PRO 75 HD2 -0.29 0.10 0.01 -0.04 3.68 3.46 3kxwA1 PRO 75 HD3 -0.22 0.08 0.10 -0.04 3.65 3.56 3kxwA1 LEU 76 H -0.47 0.20 -0.39 -0.55 8.37 7.16 3kxwA1 LEU 76 HA -1.08 0.06 0.30 -0.75 4.35 2.87 3kxwA1 LEU 76 HB2 -0.22 0.09 -0.08 -0.04 1.64 1.39 3kxwA1 LEU 76 HB3 -0.33 0.06 0.01 -0.04 1.64 1.34 3kxwA1 LEU 76 HG -0.30 -0.00 -0.32 -0.04 1.64 0.98 3kxwA1 LEU 76 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.76 3kxwA1 LEU 76 HD23 -0.37 0.03 -0.20 -0.04 0.89 0.31 3kxwA1 ILE 77 H -0.33 0.26 -0.32 -0.55 8.25 7.31 3kxwA1 ILE 77 HA -0.21 0.06 0.33 -0.75 4.18 3.60 3kxwA1 ILE 77 HB -0.23 0.06 0.13 -0.04 1.89 1.81 3kxwA1 ILE 77 HG12 -0.26 0.02 -0.03 -0.04 1.49 1.18 3kxwA1 ILE 77 HG13 -0.27 0.01 0.03 -0.04 1.21 0.94 3kxwA1 ILE 77 HG23 -0.17 -0.00 -0.13 -0.04 0.93 0.58 3kxwA1 ILE 77 HD13 -0.18 -0.01 -0.07 -0.04 0.88 0.59 3kxwA1 GLN 78 H -0.28 0.56 -0.07 -0.55 8.47 8.14 3kxwA1 GLN 78 HA -0.17 0.03 0.42 -0.75 4.36 3.89 3kxwA1 GLN 78 HB2 -0.27 0.07 0.07 -0.04 2.15 1.98 3kxwA1 GLN 78 HB3 -0.18 -0.04 -0.10 -0.04 2.02 1.67 3kxwA1 GLN 78 HG2 -0.26 -0.02 -0.02 -0.04 2.40 2.06 3kxwA1 GLN 78 HG3 -0.26 0.09 0.02 -0.04 2.39 2.19 3kxwA1 GLN 78 HE21 -0.43 -0.04 -0.13 -0.04 6.97 6.32 3kxwA1 GLN 78 HE22 -0.35 0.03 -0.12 -0.04 7.69 7.21 3kxwA1 ALA 79 H -0.33 0.58 -0.27 -0.55 8.40 7.84 3kxwA1 ALA 79 HA -0.11 0.00 0.30 -0.75 4.34 3.78 3kxwA1 ALA 79 HB3 -0.21 0.01 -0.00 -0.04 1.41 1.16 3kxwA1 PHE 80 H -0.04 0.58 -0.16 -0.55 8.34 8.17 3kxwA1 PHE 80 HA -0.10 0.03 0.36 -0.75 4.62 4.16 3kxwA1 PHE 80 HB2 -0.20 0.09 0.07 -0.04 3.15 3.06 3kxwA1 PHE 80 HB3 -0.20 0.05 0.11 -0.04 3.06 2.99 3kxwA1 PHE 80 HD2 -0.17 0.00 -0.16 -0.04 7.28 6.91 3kxwA1 PHE 80 HE2 -0.36 0.01 -0.10 -0.04 7.38 6.89 3kxwA1 PHE 80 HZ -1.57 -0.01 -0.11 -0.04 7.32 5.59 3kxwA1 LEU 81 H 0.02 0.56 -0.15 -0.55 8.37 8.25 3kxwA1 LEU 81 HA 0.06 -0.00 0.39 -0.75 4.35 4.05 3kxwA1 LEU 81 HB2 -0.12 0.11 0.11 -0.04 1.64 1.71 3kxwA1 LEU 81 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.41 3kxwA1 LEU 81 HG 0.05 0.09 0.01 -0.04 1.64 1.76 3kxwA1 LEU 81 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 3kxwA1 LEU 81 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 3kxwA1 GLY 82 H -0.14 0.57 -0.25 -0.55 8.43 8.06 3kxwA1 GLY 82 HA2 -0.29 0.09 0.45 -0.51 4.01 3.74 3kxwA1 GLY 82 HA3 -0.15 0.02 0.29 -0.51 4.01 3.66 3kxwA1 CYS 83 H -0.11 0.56 -0.28 -0.55 8.50 8.12 3kxwA1 CYS 83 HA -0.02 -0.01 0.33 -0.75 4.58 4.12 3kxwA1 CYS 83 HB2 -0.26 0.15 0.12 -0.04 2.97 2.94 3kxwA1 CYS 83 HB3 -0.12 0.04 -0.24 -0.04 2.97 2.61 3kxwA1 LEU 84 H -0.11 0.42 -0.10 -0.55 8.37 8.02 3kxwA1 LEU 84 HA 0.06 0.19 0.47 -0.75 4.35 4.31 3kxwA1 LEU 84 HB2 0.13 0.05 0.14 -0.04 1.64 1.92 3kxwA1 LEU 84 HB3 0.20 -0.18 0.04 -0.04 1.64 1.67 3kxwA1 LEU 84 HG -0.31 0.18 0.05 -0.04 1.64 1.51 3kxwA1 LEU 84 HD13 0.13 -0.05 -0.03 -0.04 0.93 0.93 3kxwA1 LEU 84 HD23 -0.26 -0.02 0.04 -0.04 0.89 0.61 3kxwA1 TYR 85 H 0.25 0.71 -0.11 -0.55 8.29 8.60 3kxwA1 TYR 85 HA 0.06 -0.08 0.45 -0.75 4.56 4.23 3kxwA1 TYR 85 HB2 -0.29 0.19 0.05 -0.04 3.06 2.97 3kxwA1 TYR 85 HB3 -0.71 -0.03 -0.10 -0.04 2.98 2.10 3kxwA1 TYR 85 HD2 -1.07 0.09 -0.04 -0.04 7.15 6.09 3kxwA1 TYR 85 HE2 -0.31 -0.02 -0.04 -0.04 6.85 6.45 3kxwA1 ALA 86 H 0.15 0.41 -0.44 -0.55 8.40 7.98 3kxwA1 ALA 86 HA 0.36 0.13 0.71 -0.75 4.34 4.79 3kxwA1 ALA 86 HB3 0.13 0.00 0.07 -0.04 1.41 1.57 3kxwA1 GLY 87 H 0.15 0.48 -0.40 -0.55 8.43 8.12 3kxwA1 GLY 87 HA2 0.12 0.01 0.32 -0.51 4.01 3.95 3kxwA1 GLY 87 HA3 0.09 -0.06 0.51 -0.51 4.01 4.04 3kxwA1 CYS 88 H 0.06 0.34 -0.25 -0.55 8.50 8.10 3kxwA1 CYS 88 HA 0.01 0.04 0.67 -0.75 4.58 4.55 3kxwA1 CYS 88 HB2 0.00 -0.05 -0.06 -0.04 2.97 2.82 3kxwA1 CYS 88 HB3 -0.01 0.06 -0.11 -0.04 2.97 2.86 3kxwA1 ILE 89 H -0.06 0.72 0.11 -0.55 8.25 8.47 3kxwA1 ILE 89 HA -0.08 0.29 0.46 -0.75 4.18 4.09 3kxwA1 ILE 89 HB -0.22 -0.03 -0.08 -0.04 1.89 1.52 3kxwA1 ILE 89 HG12 -0.06 0.15 -0.31 -0.04 1.49 1.23 3kxwA1 ILE 89 HG13 -0.05 -0.05 -0.17 -0.04 1.21 0.89 3kxwA1 ILE 89 HG23 -0.24 -0.02 -0.40 -0.04 0.93 0.23 3kxwA1 ILE 89 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.58 3kxwA1 ALA 90 H -0.13 0.50 0.31 -0.55 8.40 8.53 3kxwA1 ALA 90 HA -0.08 0.11 0.50 -0.75 4.34 4.12 3kxwA1 ALA 90 HB3 -0.38 -0.02 0.10 -0.04 1.41 1.06 3kxwA1 VAL 91 H 0.03 0.52 0.25 -0.55 8.24 8.48 3kxwA1 VAL 91 HA 0.14 0.27 0.96 -0.75 4.13 4.75 3kxwA1 VAL 91 HB 0.02 -0.09 0.04 -0.04 2.12 2.06 3kxwA1 VAL 91 HG13 0.16 0.00 -0.12 -0.04 0.97 0.97 3kxwA1 VAL 91 HG23 -0.07 0.03 -0.26 -0.04 0.95 0.62 3kxwA1 PRO 92 HA 0.15 0.13 0.68 -0.51 4.44 4.89 3kxwA1 PRO 92 HB2 0.12 0.01 0.04 -0.04 2.28 2.40 3kxwA1 PRO 92 HB3 0.07 0.00 0.03 -0.04 2.02 2.08 3kxwA1 PRO 92 HG2 0.13 0.04 0.02 -0.04 2.03 2.17 3kxwA1 PRO 92 HG3 0.26 -0.03 -0.03 -0.04 2.03 2.19 3kxwA1 PRO 92 HD2 0.25 0.30 0.24 -0.04 3.68 4.43 3kxwA1 PRO 92 HD3 0.23 0.11 -0.34 -0.04 3.65 3.61 3kxwA1 ILE 93 H 0.10 0.65 0.40 -0.55 8.25 8.85 3kxwA1 ILE 93 HA -0.01 0.13 0.77 -0.75 4.18 4.32 3kxwA1 ILE 93 HB -0.05 0.02 0.05 -0.04 1.89 1.87 3kxwA1 ILE 93 HG12 -0.05 0.01 -0.14 -0.04 1.49 1.28 3kxwA1 ILE 93 HG13 -0.13 -0.03 -0.29 -0.04 1.21 0.72 3kxwA1 ILE 93 HG23 -0.04 0.02 -0.25 -0.04 0.93 0.62 3kxwA1 ILE 93 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.67 3kxwA1 TYR 94 H -0.12 0.11 0.10 -0.55 8.29 7.84 3kxwA1 TYR 94 HA -0.72 0.10 0.57 -0.75 4.56 3.75 3kxwA1 TYR 94 HB2 -0.21 -0.02 0.07 -0.04 3.06 2.85 3kxwA1 TYR 94 HB3 -0.22 0.07 0.02 -0.04 2.98 2.80 3kxwA1 TYR 94 HD2 -0.14 0.01 0.07 -0.04 7.15 7.05 3kxwA1 TYR 94 HE2 0.05 0.02 -0.01 -0.04 6.85 6.86 3kxwA1 PRO 95 HA -0.45 0.14 0.39 -0.51 4.44 4.01 3kxwA1 PRO 95 HB2 -0.03 -0.06 0.00 -0.04 2.28 2.15 3kxwA1 PRO 95 HB3 -0.27 0.04 -0.04 -0.04 2.02 1.70 3kxwA1 PRO 95 HG2 0.16 -0.07 -0.09 -0.04 2.03 1.99 3kxwA1 PRO 95 HG3 0.03 0.01 -0.28 -0.04 2.03 1.75 3kxwA1 PRO 95 HD2 0.02 0.01 0.17 -0.04 3.68 3.84 3kxwA1 PRO 95 HD3 -0.07 0.46 0.05 -0.04 3.65 4.06 3kxwA1 PRO 96 HA -0.15 0.03 0.17 -0.51 4.44 3.99 3kxwA1 PRO 96 HB2 -0.10 -0.04 0.12 -0.04 2.28 2.22 3kxwA1 PRO 96 HB3 -0.12 0.13 0.01 -0.04 2.02 2.00 3kxwA1 PRO 96 HG2 -0.96 0.03 0.03 -0.04 2.03 1.08 3kxwA1 PRO 96 HG3 -0.37 0.05 0.04 -0.04 2.03 1.71 3kxwA1 PRO 96 HD2 -1.86 0.05 0.03 -0.04 3.68 1.85 3kxwA1 PRO 96 HD3 -0.71 0.20 0.14 -0.04 3.65 3.23 3kxwA1 ALA 97 H -0.05 0.48 0.07 -0.55 8.40 8.36 3kxwA1 ALA 97 HA 0.22 0.10 0.17 -0.75 4.34 4.08 3kxwA1 ALA 97 HB3 0.05 -0.01 0.00 -0.04 1.41 1.42 3kxwA1 GLN 98 H -0.03 0.06 -0.16 -0.55 8.47 7.80 3kxwA1 GLN 98 HA 0.04 0.29 0.81 -0.75 4.36 4.74 3kxwA1 GLN 98 HB2 -0.05 -0.05 0.01 -0.04 2.15 2.02 3kxwA1 GLN 98 HB3 0.03 -0.10 0.16 -0.04 2.02 2.07 3kxwA1 GLN 98 HG2 0.01 -0.07 -0.49 -0.04 2.40 1.81 3kxwA1 GLN 98 HG3 0.01 0.01 -0.07 -0.04 2.39 2.29 3kxwA1 GLN 98 HE21 0.04 -0.00 0.03 -0.04 6.97 6.99 3kxwA1 GLN 98 HE22 0.03 -0.07 -0.06 -0.04 7.69 7.56 3kxwA1 GLU 99 H 0.05 0.22 0.14 -0.55 8.60 8.46 3kxwA1 GLU 99 HA -0.04 0.12 0.19 -0.75 4.29 3.81 3kxwA1 GLU 99 HB2 -0.01 0.00 0.18 -0.04 2.09 2.22 3kxwA1 GLU 99 HB3 -0.23 0.03 0.01 -0.04 1.99 1.75 3kxwA1 GLU 99 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 3kxwA1 GLU 99 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 3kxwA1 LYS 100 H -0.08 0.12 -0.02 -0.55 8.42 7.89 3kxwA1 LYS 100 HA -0.09 0.07 0.46 -0.75 4.32 4.01 3kxwA1 LYS 100 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 3kxwA1 LYS 100 HB3 -0.19 0.15 0.10 -0.04 1.79 1.81 3kxwA1 LYS 100 HG2 0.15 0.02 0.01 -0.04 1.46 1.59 3kxwA1 LYS 100 HG3 -0.03 0.05 -0.05 -0.04 1.46 1.39 3kxwA1 LYS 100 HD2 -0.06 -0.07 0.11 -0.04 1.69 1.63 3kxwA1 LYS 100 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 3kxwA1 LYS 100 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3kxwA1 LYS 100 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 3kxwA1 LEU 101 H -0.13 0.05 -0.19 -0.55 8.37 7.56 3kxwA1 LEU 101 HA -0.13 0.12 0.48 -0.75 4.35 4.07 3kxwA1 LEU 101 HB2 -0.10 -0.18 0.05 -0.04 1.64 1.38 3kxwA1 LEU 101 HB3 -0.12 0.10 -0.01 -0.04 1.64 1.57 3kxwA1 LEU 101 HG -0.22 0.04 0.09 -0.04 1.64 1.51 3kxwA1 LEU 101 HD13 -0.12 0.05 0.05 -0.04 0.93 0.88 3kxwA1 LEU 101 HD23 -0.30 0.04 0.00 -0.04 0.89 0.59 3kxwA1 LEU 102 H -0.07 0.39 -0.42 -0.55 8.37 7.73 3kxwA1 LEU 102 HA -0.04 0.08 0.60 -0.75 4.35 4.24 3kxwA1 LEU 102 HB2 -0.01 0.13 0.01 -0.04 1.64 1.74 3kxwA1 LEU 102 HB3 -0.04 0.10 0.11 -0.04 1.64 1.77 3kxwA1 LEU 102 HG -0.04 -0.04 -0.21 -0.04 1.64 1.30 3kxwA1 LEU 102 HD13 0.03 -0.00 0.07 -0.04 0.93 0.98 3kxwA1 LEU 102 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3kxwA1 ASP 103 H -0.08 0.52 0.11 -0.55 8.40 8.40 3kxwA1 ASP 103 HA -0.08 0.00 0.55 -0.75 4.63 4.35 3kxwA1 ASP 103 HB2 -0.09 -0.04 0.15 -0.04 2.71 2.69 3kxwA1 ASP 103 HB3 -0.08 0.10 0.25 -0.04 2.70 2.92 3kxwA1 LYS 104 H -0.07 0.56 -0.14 -0.55 8.42 8.22 3kxwA1 LYS 104 HA -0.07 0.09 0.47 -0.75 4.32 4.06 3kxwA1 LYS 104 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.88 3kxwA1 LYS 104 HB3 -0.07 0.06 0.16 -0.04 1.79 1.90 3kxwA1 LYS 104 HG2 -0.04 0.00 -0.14 -0.04 1.46 1.23 3kxwA1 LYS 104 HG3 -0.07 -0.02 -0.02 -0.04 1.46 1.31 3kxwA1 LYS 104 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 3kxwA1 LYS 104 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3kxwA1 LYS 104 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.81 3kxwA1 LYS 104 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3kxwA1 ALA 105 H -0.06 0.42 -0.21 -0.55 8.40 8.01 3kxwA1 ALA 105 HA -0.06 0.02 0.44 -0.75 4.34 3.98 3kxwA1 ALA 105 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 3kxwA1 GLN 106 H -0.07 0.59 -0.12 -0.55 8.47 8.31 3kxwA1 GLN 106 HA -0.13 0.02 0.47 -0.75 4.36 3.96 3kxwA1 GLN 106 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.09 3kxwA1 GLN 106 HB3 -0.08 0.11 0.20 -0.04 2.02 2.20 3kxwA1 GLN 106 HG2 -0.08 -0.06 -0.01 -0.04 2.40 2.21 3kxwA1 GLN 106 HG3 -0.07 0.02 -0.28 -0.04 2.39 2.02 3kxwA1 GLN 106 HE21 -0.15 -0.01 0.02 -0.04 6.97 6.79 3kxwA1 GLN 106 HE22 -0.13 -0.02 0.02 -0.04 7.69 7.53 3kxwA1 ARG 107 H -0.08 0.55 -0.13 -0.55 8.46 8.25 3kxwA1 ARG 107 HA -0.04 -0.03 0.55 -0.75 4.34 4.06 3kxwA1 ARG 107 HB2 -0.07 0.13 0.22 -0.04 1.90 2.13 3kxwA1 ARG 107 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.84 3kxwA1 ARG 107 HG2 -0.08 -0.10 0.08 -0.04 1.67 1.53 3kxwA1 ARG 107 HG3 -0.07 0.04 0.11 -0.04 1.67 1.70 3kxwA1 ARG 107 HD2 -0.07 0.06 0.06 -0.04 3.22 3.23 3kxwA1 ARG 107 HD3 -0.12 0.07 0.15 -0.04 3.22 3.29 3kxwA1 ILE 108 H -0.12 0.51 -0.18 -0.55 8.25 7.91 3kxwA1 ILE 108 HA -0.21 0.04 0.51 -0.75 4.18 3.76 3kxwA1 ILE 108 HB -0.21 0.10 0.17 -0.04 1.89 1.91 3kxwA1 ILE 108 HG12 -1.27 -0.05 -0.04 -0.04 1.49 0.08 3kxwA1 ILE 108 HG13 -0.33 0.09 0.01 -0.04 1.21 0.95 3kxwA1 ILE 108 HG23 -0.36 -0.01 -0.16 -0.04 0.93 0.36 3kxwA1 ILE 108 HD13 -0.36 -0.01 -0.07 -0.04 0.88 0.40 3kxwA1 VAL 109 H -0.07 0.64 -0.02 -0.55 8.24 8.23 3kxwA1 VAL 109 HA -0.02 0.01 0.46 -0.75 4.13 3.82 3kxwA1 VAL 109 HB -0.09 0.04 0.18 -0.04 2.12 2.21 3kxwA1 VAL 109 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 3kxwA1 VAL 109 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.90 3kxwA1 THR 110 H -0.03 0.52 -0.19 -0.55 8.28 8.04 3kxwA1 THR 110 HA 0.02 0.01 0.39 -0.75 4.39 4.05 3kxwA1 THR 110 HB 0.01 0.10 0.15 -0.04 4.32 4.54 3kxwA1 THR 110 HG23 0.03 -0.04 -0.03 -0.04 1.22 1.14 3kxwA1 ASN 111 H 0.06 0.41 -0.23 -0.55 8.53 8.23 3kxwA1 ASN 111 HA 0.17 -0.00 0.50 -0.75 4.76 4.67 3kxwA1 ASN 111 HB2 0.17 0.01 0.13 -0.04 2.88 3.15 3kxwA1 ASN 111 HB3 0.21 0.03 0.18 -0.04 2.79 3.17 3kxwA1 ASN 111 HD21 0.24 0.26 -0.01 -0.04 7.03 7.48 3kxwA1 ASN 111 HD22 0.19 -0.07 0.07 -0.04 7.74 7.89 3kxwA1 SER 112 H 0.10 0.63 -0.03 -0.55 8.46 8.61 3kxwA1 SER 112 HA 0.01 0.03 0.28 -0.75 4.49 4.06 3kxwA1 SER 112 HB2 -0.23 -0.09 -0.03 -0.04 3.95 3.57 3kxwA1 SER 112 HB3 0.08 -0.07 0.01 -0.04 3.93 3.91 3kxwA1 LYS 113 H 0.06 0.46 -0.19 -0.55 8.42 8.19 3kxwA1 LYS 113 HA 0.04 0.10 0.34 -0.75 4.32 4.04 3kxwA1 LYS 113 HB2 0.14 0.01 -0.13 -0.04 1.87 1.86 3kxwA1 LYS 113 HB3 0.07 -0.08 0.12 -0.04 1.79 1.86 3kxwA1 LYS 113 HG2 0.06 -0.07 0.03 -0.04 1.46 1.44 3kxwA1 LYS 113 HG3 0.12 0.21 -0.23 -0.04 1.46 1.52 3kxwA1 LYS 113 HD2 0.18 0.03 -0.06 -0.04 1.69 1.79 3kxwA1 LYS 113 HD3 0.10 -0.11 -0.01 -0.04 1.68 1.62 3kxwA1 LYS 113 HE2 0.07 -0.14 0.03 -0.04 2.99 2.90 3kxwA1 LYS 113 HE3 0.05 -0.09 0.03 -0.04 2.99 2.94 3kxwA1 PRO 114 HA -0.03 0.08 0.43 -0.51 4.44 4.42 3kxwA1 PRO 114 HB2 0.01 0.02 -0.08 -0.04 2.28 2.19 3kxwA1 PRO 114 HB3 -0.02 -0.06 -0.22 -0.04 2.02 1.68 3kxwA1 PRO 114 HG2 0.01 0.04 -0.06 -0.04 2.03 1.98 3kxwA1 PRO 114 HG3 0.01 -0.03 -0.06 -0.04 2.03 1.92 3kxwA1 PRO 114 HD2 0.00 0.17 0.17 -0.04 3.68 3.98 3kxwA1 PRO 114 HD3 -0.01 0.05 -0.17 -0.04 3.65 3.47 3kxwA1 VAL 115 H 0.00 0.51 0.37 -0.55 8.24 8.58 3kxwA1 VAL 115 HA 0.02 0.17 0.74 -0.75 4.13 4.31 3kxwA1 VAL 115 HB 0.02 -0.00 0.07 -0.04 2.12 2.17 3kxwA1 VAL 115 HG13 0.02 -0.01 0.06 -0.04 0.97 1.01 3kxwA1 VAL 115 HG23 0.01 0.01 -0.02 -0.04 0.95 0.92 3kxwA1 ILE 116 H 0.01 0.19 0.17 -0.55 8.25 8.08 3kxwA1 ILE 116 HA 0.03 0.34 0.74 -0.75 4.18 4.54 3kxwA1 ILE 116 HB 0.02 -0.10 -0.05 -0.04 1.89 1.72 3kxwA1 ILE 116 HG12 0.02 -0.06 -0.56 -0.04 1.49 0.84 3kxwA1 ILE 116 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.99 3kxwA1 ILE 116 HG23 0.03 -0.02 -0.27 -0.04 0.93 0.63 3kxwA1 ILE 116 HD13 0.02 0.05 -0.01 -0.04 0.88 0.90 3kxwA1 VAL 117 H 0.04 0.72 0.22 -0.55 8.24 8.67 3kxwA1 VAL 117 HA 0.02 0.27 0.79 -0.75 4.13 4.46 3kxwA1 VAL 117 HB 0.08 0.02 -0.04 -0.04 2.12 2.15 3kxwA1 VAL 117 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 3kxwA1 VAL 117 HG23 -0.08 -0.02 -0.18 -0.04 0.95 0.63 3kxwA1 LEU 118 H 0.03 0.65 0.14 -0.55 8.37 8.64 3kxwA1 LEU 118 HA 0.01 0.33 0.82 -0.75 4.35 4.76 3kxwA1 LEU 118 HB2 0.27 -0.01 0.05 -0.04 1.64 1.91 3kxwA1 LEU 118 HB3 0.23 -0.06 0.03 -0.04 1.64 1.81 3kxwA1 LEU 118 HG 0.06 0.03 -0.24 -0.04 1.64 1.45 3kxwA1 LEU 118 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 3kxwA1 LEU 118 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 3kxwA1 ILE 120 HA 0.02 -0.19 0.34 -0.75 4.18 3.59 3kxwA1 ILE 120 HB -0.05 -0.10 0.12 -0.04 1.89 1.82 3kxwA1 ILE 120 HG12 -0.43 0.14 0.09 -0.04 1.49 1.24 3kxwA1 ILE 120 HG13 -0.26 -0.32 -0.17 -0.04 1.21 0.42 3kxwA1 ILE 120 HG23 0.13 0.04 0.06 -0.04 0.93 1.13 3kxwA1 ILE 120 HD13 -0.27 0.03 0.01 -0.04 0.88 0.61 3kxwA1 ALA 121 H -0.02 0.10 0.15 -0.55 8.40 8.08 3kxwA1 ALA 121 HA -0.01 0.09 0.35 -0.75 4.34 4.02 3kxwA1 ALA 121 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 3kxwA1 ASP 122 H -0.07 0.08 -0.13 -0.55 8.40 7.73 3kxwA1 ASP 122 HA -0.04 0.07 0.42 -0.75 4.63 4.33 3kxwA1 ASP 122 HB2 -0.16 -0.01 0.02 -0.04 2.71 2.52 3kxwA1 ASP 122 HB3 -0.07 0.07 -0.03 -0.04 2.70 2.63 3kxwA1 HIS 123 H -0.02 0.40 -0.43 -0.55 8.41 7.81 3kxwA1 HIS 123 HA -0.14 0.04 0.47 -0.75 4.63 4.25 3kxwA1 HIS 123 HB2 -0.07 0.25 0.09 -0.04 3.26 3.48 3kxwA1 HIS 123 HB3 0.11 0.03 -0.06 -0.04 3.20 3.24 3kxwA1 HIS 123 HD2 -0.10 -0.01 -0.20 -0.04 6.97 6.61 3kxwA1 HIS 123 HE1 0.06 -0.06 -0.02 -0.04 7.75 7.68 3kxwA1 ILE 124 H 0.02 0.30 -0.10 -0.55 8.25 7.92 3kxwA1 ILE 124 HA 0.04 0.09 0.38 -0.75 4.18 3.93 3kxwA1 ILE 124 HB 0.02 0.01 -0.07 -0.04 1.89 1.81 3kxwA1 ILE 124 HG12 0.00 -0.09 -0.06 -0.04 1.49 1.31 3kxwA1 ILE 124 HG13 0.00 0.11 -0.49 -0.04 1.21 0.80 3kxwA1 ILE 124 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 3kxwA1 ILE 124 HD13 0.02 0.00 -0.11 -0.04 0.88 0.74 3kxwA1 LYS 125 H -0.01 0.25 -0.35 -0.55 8.42 7.76 3kxwA1 LYS 125 HA -0.02 0.13 0.52 -0.75 4.32 4.21 3kxwA1 LYS 125 HB2 -0.03 0.04 0.13 -0.04 1.87 1.98 3kxwA1 LYS 125 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 3kxwA1 LYS 125 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 3kxwA1 LYS 125 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 3kxwA1 LYS 125 HD2 -0.02 0.06 -0.03 -0.04 1.69 1.66 3kxwA1 LYS 125 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 3kxwA1 LYS 125 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 3kxwA1 LYS 125 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3kxwA1 LYS 126 H -0.12 0.25 -0.05 -0.55 8.42 7.95 3kxwA1 LYS 126 HA -0.21 0.04 0.44 -0.75 4.32 3.84 3kxwA1 LYS 126 HB2 -0.27 -0.05 0.09 -0.04 1.87 1.59 3kxwA1 LYS 126 HB3 -0.62 -0.02 0.12 -0.04 1.79 1.23 3kxwA1 LYS 126 HG2 -1.49 0.07 -0.26 -0.04 1.46 -0.26 3kxwA1 LYS 126 HG3 -0.43 -0.03 0.05 -0.04 1.46 1.01 3kxwA1 LYS 126 HD2 -0.27 -0.06 -0.03 -0.04 1.69 1.30 3kxwA1 LYS 126 HD3 -0.73 -0.03 -0.08 -0.04 1.68 0.80 3kxwA1 LYS 126 HE2 -0.33 0.06 -0.09 -0.04 2.99 2.58 3kxwA1 LYS 126 HE3 -0.21 0.00 -0.02 -0.04 2.99 2.72 3kxwA1 PHE 127 H -0.09 0.60 -0.13 -0.55 8.34 8.16 3kxwA1 PHE 127 HA 0.01 0.21 0.92 -0.75 4.62 5.01 3kxwA1 PHE 127 HB2 -0.21 0.07 -0.02 -0.04 3.15 2.95 3kxwA1 PHE 127 HB3 -0.05 -0.07 0.08 -0.04 3.06 2.98 3kxwA1 PHE 127 HD2 -0.22 0.04 -0.06 -0.04 7.28 7.00 3kxwA1 PHE 127 HE2 -0.70 0.04 -0.18 -0.04 7.38 6.50 3kxwA1 PHE 127 HZ -0.27 -0.07 -0.29 -0.04 7.32 6.65 3kxwA1 THR 128 H 0.07 0.33 -0.19 -0.55 8.28 7.94 3kxwA1 THR 128 HA 0.15 0.20 1.06 -0.75 4.39 5.05 3kxwA1 THR 128 HB 0.09 -0.07 0.20 -0.04 4.32 4.50 3kxwA1 THR 128 HG23 0.16 -0.04 -0.33 -0.04 1.22 0.96 3kxwA1 ALA 129 H 0.05 0.09 0.13 -0.55 8.40 8.12 3kxwA1 ALA 129 HA 0.02 0.10 0.12 -0.75 4.34 3.83 3kxwA1 ALA 129 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 3kxwA1 ASN 135 HA 0.01 -0.03 0.28 -0.75 4.76 4.27 3kxwA1 ASN 135 HB2 0.02 0.10 -0.02 -0.04 2.88 2.94 3kxwA1 ASN 135 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 3kxwA1 ASN 135 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 3kxwA1 ASN 135 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 3kxwA1 PRO 136 HA 0.03 0.01 -0.11 -0.51 4.44 3.85 3kxwA1 PRO 136 HB2 0.04 -0.02 -0.15 -0.04 2.28 2.11 3kxwA1 PRO 136 HB3 0.03 0.05 -0.04 -0.04 2.02 2.02 3kxwA1 PRO 136 HG2 0.02 -0.01 0.01 -0.04 2.03 2.00 3kxwA1 PRO 136 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 3kxwA1 PRO 136 HD2 0.02 0.19 0.17 -0.04 3.68 4.02 3kxwA1 PRO 136 HD3 0.02 0.09 0.22 -0.04 3.65 3.94 3kxwA1 LYS 137 H 0.05 0.11 0.16 -0.55 8.42 8.19 3kxwA1 LYS 137 HA 0.06 0.32 0.66 -0.75 4.32 4.61 3kxwA1 LYS 137 HB2 0.02 -0.10 -0.03 -0.04 1.87 1.72 3kxwA1 LYS 137 HB3 0.01 -0.12 -0.31 -0.04 1.79 1.34 3kxwA1 LYS 137 HG2 0.02 0.06 -0.40 -0.04 1.46 1.10 3kxwA1 LYS 137 HG3 0.02 0.18 -0.59 -0.04 1.46 1.03 3kxwA1 LYS 137 HD2 0.01 -0.10 -0.11 -0.04 1.69 1.45 3kxwA1 LYS 137 HD3 0.00 0.05 -0.21 -0.04 1.68 1.48 3kxwA1 LYS 137 HE2 0.01 0.05 -0.12 -0.04 2.99 2.89 3kxwA1 LYS 137 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 3kxwA1 PHE 138 H 0.15 0.74 0.09 -0.55 8.34 8.77 3kxwA1 PHE 138 HA 0.00 0.19 0.90 -0.75 4.62 4.96 3kxwA1 PHE 138 HB2 -0.00 -0.00 -0.12 -0.04 3.15 2.99 3kxwA1 PHE 138 HB3 -0.03 0.04 0.03 -0.04 3.06 3.06 3kxwA1 PHE 138 HD2 -0.03 0.14 -0.04 -0.04 7.28 7.30 3kxwA1 PHE 138 HE2 -0.13 0.02 -0.05 -0.04 7.38 7.17 3kxwA1 PHE 138 HZ -0.21 -0.01 -0.04 -0.04 7.32 7.02 3kxwA1 LEU 139 H -0.36 0.21 0.07 -0.55 8.37 7.73 3kxwA1 LEU 139 HA -0.27 -0.01 0.30 -0.75 4.35 3.62 3kxwA1 LEU 139 HB2 -0.59 0.15 0.01 -0.04 1.64 1.18 3kxwA1 LEU 139 HB3 -0.33 0.01 0.16 -0.04 1.64 1.43 3kxwA1 LEU 139 HG -1.93 -0.03 -0.13 -0.04 1.64 -0.48 3kxwA1 LEU 139 HD13 -0.41 0.01 -0.09 -0.04 0.93 0.40 3kxwA1 LEU 139 HD23 -0.30 -0.01 0.04 -0.04 0.89 0.58 3kxwA1 LYS 140 H -0.09 0.02 -0.41 -0.55 8.42 7.39 3kxwA1 LYS 140 HA -0.03 -0.05 0.14 -0.75 4.32 3.62 3kxwA1 LYS 140 HB2 -0.05 0.25 0.03 -0.04 1.87 2.06 3kxwA1 LYS 140 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.80 3kxwA1 LYS 140 HG2 -0.04 -0.05 -0.09 -0.04 1.46 1.23 3kxwA1 LYS 140 HG3 -0.08 -0.10 -0.49 -0.04 1.46 0.76 3kxwA1 LYS 140 HD2 -0.04 0.09 -0.08 -0.04 1.69 1.62 3kxwA1 LYS 140 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 3kxwA1 LYS 140 HE2 -0.04 -0.05 -0.06 -0.04 2.99 2.80 3kxwA1 LYS 140 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.82 3kxwA1 ILE 141 H -0.03 0.51 -0.60 -0.55 8.25 7.58 3kxwA1 ILE 141 HA 0.01 0.27 0.78 -0.75 4.18 4.49 3kxwA1 ILE 141 HB 0.09 -0.12 -0.05 -0.04 1.89 1.76 3kxwA1 ILE 141 HG12 -0.05 0.18 -0.07 -0.04 1.49 1.51 3kxwA1 ILE 141 HG13 0.02 -0.10 -0.10 -0.04 1.21 0.99 3kxwA1 ILE 141 HG23 0.04 0.06 -0.45 -0.04 0.93 0.53 3kxwA1 ILE 141 HD13 -0.01 0.06 -0.19 -0.04 0.88 0.70 3kxwA1 PRO 142 HA 0.03 0.15 0.50 -0.51 4.44 4.61 3kxwA1 PRO 142 HB2 0.02 0.01 0.11 -0.04 2.28 2.38 3kxwA1 PRO 142 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 3kxwA1 PRO 142 HG2 0.02 0.09 0.15 -0.04 2.03 2.25 3kxwA1 PRO 142 HG3 0.02 -0.03 0.08 -0.04 2.03 2.05 3kxwA1 PRO 142 HD2 0.02 0.31 0.21 -0.04 3.68 4.17 3kxwA1 PRO 142 HD3 0.01 0.22 0.24 -0.04 3.65 4.08 3kxwA1 ALA 143 H 0.04 0.57 0.25 -0.55 8.40 8.71 3kxwA1 ALA 143 HA 0.03 0.29 0.89 -0.75 4.34 4.79 3kxwA1 ALA 143 HB3 0.05 -0.04 -0.19 -0.04 1.41 1.19 3kxwA1 ILE 144 H 0.01 0.58 0.27 -0.55 8.25 8.56 3kxwA1 ILE 144 HA 0.02 0.11 0.79 -0.75 4.18 4.35 3kxwA1 ILE 144 HB 0.03 -0.00 -0.02 -0.04 1.89 1.86 3kxwA1 ILE 144 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 3kxwA1 ILE 144 HG13 0.02 0.02 -0.59 -0.04 1.21 0.62 3kxwA1 ILE 144 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3kxwA1 ILE 144 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.70 3kxwA1 ALA 145 H 0.01 0.18 0.06 -0.55 8.40 8.10 3kxwA1 ALA 145 HA -0.00 0.14 0.58 -0.75 4.34 4.30 3kxwA1 ALA 145 HB3 0.00 -0.02 0.05 -0.04 1.41 1.41 3kxwA1 LEU 146 H 0.06 0.20 0.21 -0.55 8.37 8.29 3kxwA1 LEU 146 HA 0.07 0.17 0.23 -0.75 4.35 4.06 3kxwA1 LEU 146 HB2 0.29 0.09 0.11 -0.04 1.64 2.08 3kxwA1 LEU 146 HB3 0.11 -0.06 0.05 -0.04 1.64 1.70 3kxwA1 LEU 146 HG 0.02 0.00 0.00 -0.04 1.64 1.63 3kxwA1 LEU 146 HD13 0.10 0.02 -0.06 -0.04 0.93 0.95 3kxwA1 LEU 146 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.67 3kxwA1 GLU 147 H 0.03 -0.06 -0.14 -0.55 8.60 7.89 3kxwA1 GLU 147 HA 0.02 0.15 0.36 -0.75 4.29 4.06 3kxwA1 GLU 147 HB2 0.00 -0.07 0.02 -0.04 2.09 2.00 3kxwA1 GLU 147 HB3 0.01 0.07 0.05 -0.04 1.99 2.07 3kxwA1 GLU 147 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 3kxwA1 GLU 147 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 3kxwA1 SER 148 H 0.02 0.41 -0.60 -0.55 8.46 7.74 3kxwA1 SER 148 HA 0.01 0.03 0.43 -0.75 4.49 4.21 3kxwA1 SER 148 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 3kxwA1 SER 148 HB3 0.01 -0.13 0.07 -0.04 3.93 3.83 3kxwA1 ILE 149 H 0.02 0.49 -0.38 -0.55 8.25 7.83 3kxwA1 ILE 149 HA 0.02 0.07 0.68 -0.75 4.18 4.20 3kxwA1 ILE 149 HB 0.03 0.10 0.12 -0.04 1.89 2.09 3kxwA1 ILE 149 HG12 0.02 0.02 -0.12 -0.04 1.49 1.37 3kxwA1 ILE 149 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 3kxwA1 ILE 149 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 3kxwA1 ILE 149 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 3kxwA1 GLU 150 H 0.01 0.19 0.16 -0.55 8.60 8.41 3kxwA1 GLU 150 HA 0.00 0.18 0.69 -0.75 4.29 4.40 3kxwA1 GLU 150 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 3kxwA1 GLU 150 HB3 -0.00 -0.16 0.05 -0.04 1.99 1.83 3kxwA1 GLU 150 HG2 0.01 0.14 -0.17 -0.04 2.34 2.28 3kxwA1 GLU 150 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 3kxwA1 LEU 151 H -0.04 0.20 0.16 -0.55 8.37 8.15 3kxwA1 LEU 151 HA -0.10 0.14 0.42 -0.75 4.35 4.05 3kxwA1 LEU 151 HB2 -0.07 -0.01 0.11 -0.04 1.64 1.63 3kxwA1 LEU 151 HB3 -0.11 0.03 0.06 -0.04 1.64 1.58 3kxwA1 LEU 151 HG -0.20 0.02 0.05 -0.04 1.64 1.47 3kxwA1 LEU 151 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 3kxwA1 LEU 151 HD23 -0.58 0.02 -0.10 -0.04 0.89 0.19 3kxwA1 ASN 152 H -0.02 0.06 -0.33 -0.55 8.53 7.70 3kxwA1 ASN 152 HA -0.01 0.10 0.51 -0.75 4.76 4.61 3kxwA1 ASN 152 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 3kxwA1 ASN 152 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.78 3kxwA1 ASN 152 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 3kxwA1 ASN 152 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 3kxwA1 ARG 153 H -0.01 0.47 -0.45 -0.55 8.46 7.93 3kxwA1 ARG 153 HA 0.03 0.17 0.83 -0.75 4.34 4.61 3kxwA1 ARG 153 HB2 0.01 0.09 0.04 -0.04 1.90 2.00 3kxwA1 ARG 153 HB3 0.04 0.01 0.05 -0.04 1.80 1.86 3kxwA1 ARG 153 HG2 0.01 -0.17 -0.07 -0.04 1.67 1.39 3kxwA1 ARG 153 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 3kxwA1 ARG 153 HD2 0.02 -0.06 -0.06 -0.04 3.22 3.07 3kxwA1 ARG 153 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 3kxwA1 SER 154 H -0.01 0.42 -0.13 -0.55 8.46 8.20 3kxwA1 SER 154 HA 0.02 0.03 -0.04 -0.75 4.49 3.75 3kxwA1 SER 154 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 3kxwA1 SER 154 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 3kxwA1 SER 155 H 0.05 0.12 -0.33 -0.55 8.46 7.75 3kxwA1 SER 155 HA 0.11 0.09 0.28 -0.75 4.49 4.22 3kxwA1 SER 155 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 3kxwA1 SER 155 HB3 0.04 -0.05 0.04 -0.04 3.93 3.92 3kxwA1 SER 156 H 0.09 0.46 -0.57 -0.55 8.46 7.88 3kxwA1 SER 156 HA 0.05 0.09 0.66 -0.75 4.49 4.54 3kxwA1 SER 156 HB2 0.07 0.18 0.09 -0.04 3.95 4.25 3kxwA1 SER 156 HB3 0.06 -0.03 0.09 -0.04 3.93 4.00 3kxwA1 TRP 157 H 0.29 0.38 -0.28 -0.55 7.97 7.82 3kxwA1 TRP 157 HA 0.03 -0.02 0.26 -0.75 4.62 4.13 3kxwA1 TRP 157 HB2 0.04 0.12 0.10 -0.04 3.23 3.45 3kxwA1 TRP 157 HB3 0.05 0.03 0.10 -0.04 3.23 3.37 3kxwA1 TRP 157 HD1 0.06 -0.03 -0.24 -0.04 7.22 6.97 3kxwA1 TRP 157 HE1 0.10 0.43 -0.17 -0.04 10.20 10.52 3kxwA1 TRP 157 HE3 0.09 0.02 -0.07 -0.04 7.59 7.59 3kxwA1 TRP 157 HZ2 -0.06 0.05 0.07 -0.04 7.44 7.46 3kxwA1 TRP 157 HZ3 0.05 -0.05 -0.04 -0.04 7.13 7.04 3kxwA1 TRP 157 HH2 -0.12 -0.08 -0.02 -0.04 7.19 6.93 3kxwA1 GLN 158 H -0.21 0.15 0.10 -0.55 8.47 7.97 3kxwA1 GLN 158 HA -0.48 0.18 0.94 -0.75 4.36 4.25 3kxwA1 GLN 158 HB2 -0.18 -0.02 0.15 -0.04 2.15 2.07 3kxwA1 GLN 158 HB3 -0.22 0.01 0.02 -0.04 2.02 1.79 3kxwA1 GLN 158 HG2 -0.09 0.18 -0.16 -0.04 2.40 2.29 3kxwA1 GLN 158 HG3 -0.07 -0.05 0.01 -0.04 2.39 2.23 3kxwA1 GLN 158 HE21 -0.05 -0.09 -0.02 -0.04 6.97 6.77 3kxwA1 GLN 158 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 3kxwA1 PRO 159 HA -0.90 0.06 0.42 -0.51 4.44 3.51 3kxwA1 PRO 159 HB2 -0.33 -0.01 -0.02 -0.04 2.28 1.88 3kxwA1 PRO 159 HB3 -0.41 -0.02 0.09 -0.04 2.02 1.64 3kxwA1 PRO 159 HG2 -0.38 -0.03 0.06 -0.04 2.03 1.64 3kxwA1 PRO 159 HG3 -0.97 0.03 0.04 -0.04 2.03 1.08 3kxwA1 PRO 159 HD2 -0.46 0.04 0.18 -0.04 3.68 3.39 3kxwA1 PRO 159 HD3 -0.82 0.35 0.13 -0.04 3.65 3.27 3kxwA1 THR 160 H -0.01 0.13 0.20 -0.55 8.28 8.04 3kxwA1 THR 160 HA -0.08 0.18 0.78 -0.75 4.39 4.51 3kxwA1 THR 160 HB 0.00 -0.08 0.08 -0.04 4.32 4.28 3kxwA1 THR 160 HG23 0.04 0.09 -0.08 -0.04 1.22 1.23 3kxwA1 SER 161 H -0.03 0.18 0.06 -0.55 8.46 8.12 3kxwA1 SER 161 HA -0.04 0.18 0.92 -0.75 4.49 4.80 3kxwA1 SER 161 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.04 3kxwA1 SER 161 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 3kxwA1 ILE 162 H -0.05 0.25 -0.06 -0.55 8.25 7.84 3kxwA1 ILE 162 HA -0.04 0.09 0.54 -0.75 4.18 4.02 3kxwA1 ILE 162 HB -0.16 -0.08 0.06 -0.04 1.89 1.67 3kxwA1 ILE 162 HG12 -0.06 0.09 -0.02 -0.04 1.49 1.46 3kxwA1 ILE 162 HG13 -0.04 -0.00 -0.08 -0.04 1.21 1.04 3kxwA1 ILE 162 HG23 -0.48 0.00 -0.14 -0.04 0.93 0.28 3kxwA1 ILE 162 HD13 -0.18 0.01 0.02 -0.04 0.88 0.69 3kxwA1 LYS 163 H -0.00 0.18 0.23 -0.55 8.42 8.27 3kxwA1 LYS 163 HA -0.02 0.20 0.90 -0.75 4.32 4.65 3kxwA1 LYS 163 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 3kxwA1 LYS 163 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 3kxwA1 LYS 163 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.39 3kxwA1 LYS 163 HG3 -0.01 0.17 -0.08 -0.04 1.46 1.50 3kxwA1 LYS 163 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 3kxwA1 LYS 163 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3kxwA1 LYS 163 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3kxwA1 LYS 163 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 3kxwA1 SER 164 H -0.01 0.18 0.16 -0.55 8.46 8.24 3kxwA1 SER 164 HA 0.09 0.17 0.37 -0.75 4.49 4.36 3kxwA1 SER 164 HB2 -0.09 -0.06 0.17 -0.04 3.95 3.92 3kxwA1 SER 164 HB3 -0.13 0.00 0.03 -0.04 3.93 3.79 3kxwA1 ASN 165 H -0.00 0.05 -0.17 -0.55 8.53 7.85 3kxwA1 ASN 165 HA 0.03 0.10 0.55 -0.75 4.76 4.69 3kxwA1 ASN 165 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.85 3kxwA1 ASN 165 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 3kxwA1 ASN 165 HD21 -0.06 0.02 0.01 -0.04 7.03 6.96 3kxwA1 ASN 165 HD22 -0.04 -0.00 0.02 -0.04 7.74 7.67 3kxwA1 ASP 166 H 0.07 0.27 -0.33 -0.55 8.40 7.85 3kxwA1 ASP 166 HA 0.06 0.02 0.46 -0.75 4.63 4.42 3kxwA1 ASP 166 HB2 0.19 0.11 0.13 -0.04 2.71 3.11 3kxwA1 ASP 166 HB3 0.14 0.19 -0.02 -0.04 2.70 2.97 3kxwA1 ILE 167 H 0.06 0.10 0.17 -0.55 8.25 8.03 3kxwA1 ILE 167 HA -0.06 0.01 0.49 -0.75 4.18 3.87 3kxwA1 ILE 167 HB 0.05 0.01 0.04 -0.04 1.89 1.95 3kxwA1 ILE 167 HG12 0.09 -0.06 0.08 -0.04 1.49 1.56 3kxwA1 ILE 167 HG13 0.17 0.02 -0.05 -0.04 1.21 1.31 3kxwA1 ILE 167 HG23 -0.07 0.03 -0.29 -0.04 0.93 0.56 3kxwA1 ILE 167 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 3kxwA1 ALA 168 H -0.21 0.67 0.44 -0.55 8.40 8.75 3kxwA1 ALA 168 HA -0.23 0.14 0.75 -0.75 4.34 4.24 3kxwA1 ALA 168 HB3 -0.50 -0.02 0.02 -0.04 1.41 0.86 3kxwA1 PHE 169 H -0.26 0.48 0.28 -0.55 8.34 8.29 3kxwA1 PHE 169 HA -0.14 0.05 0.59 -0.75 4.62 4.37 3kxwA1 PHE 169 HB2 0.04 0.19 0.11 -0.04 3.15 3.45 3kxwA1 PHE 169 HB3 -0.22 -0.01 -0.14 -0.04 3.06 2.65 3kxwA1 PHE 169 HD2 0.05 0.04 -0.32 -0.04 7.28 7.01 3kxwA1 PHE 169 HE2 0.01 -0.06 -0.10 -0.04 7.38 7.19 3kxwA1 PHE 169 HZ -0.02 -0.06 -0.07 -0.04 7.32 7.14 3kxwA1 LEU 170 H 0.09 0.67 0.24 -0.55 8.37 8.82 3kxwA1 LEU 170 HA -0.18 0.44 0.94 -0.75 4.35 4.79 3kxwA1 LEU 170 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 3kxwA1 LEU 170 HB3 -0.26 -0.12 -0.09 -0.04 1.64 1.13 3kxwA1 LEU 170 HG -0.27 0.01 -0.20 -0.04 1.64 1.14 3kxwA1 LEU 170 HD13 -0.44 -0.01 -0.08 -0.04 0.93 0.36 3kxwA1 LEU 170 HD23 -0.13 0.03 -0.26 -0.04 0.89 0.49 3kxwA1 GLN 171 H -0.14 0.54 0.17 -0.55 8.47 8.49 3kxwA1 GLN 171 HA 0.19 0.26 1.07 -0.75 4.36 5.14 3kxwA1 GLN 171 HB2 0.11 -0.03 -0.02 -0.04 2.15 2.17 3kxwA1 GLN 171 HB3 0.36 0.04 -0.03 -0.04 2.02 2.34 3kxwA1 GLN 171 HG2 -0.12 0.15 0.04 -0.04 2.40 2.42 3kxwA1 GLN 171 HG3 -0.01 -0.14 0.11 -0.04 2.39 2.31 3kxwA1 GLN 171 HE21 0.01 0.38 0.21 -0.04 6.97 7.53 3kxwA1 GLN 171 HE22 -0.05 0.09 0.14 -0.04 7.69 7.82 3kxwA1 TYR 172 H 0.30 0.27 0.09 -0.55 8.29 8.40 3kxwA1 TYR 172 HA 0.10 0.31 0.83 -0.75 4.56 5.04 3kxwA1 TYR 172 HB2 0.09 0.04 0.12 -0.04 3.06 3.27 3kxwA1 TYR 172 HB3 0.08 0.08 -0.05 -0.04 2.98 3.05 3kxwA1 TYR 172 HD2 0.06 0.03 -0.32 -0.04 7.15 6.89 3kxwA1 TYR 172 HE2 0.04 0.12 -0.17 -0.04 6.85 6.80 3kxwA1 THR 173 H 0.13 0.35 0.31 -0.55 8.28 8.53 3kxwA1 THR 173 HA 0.12 0.02 0.62 -0.75 4.39 4.39 3kxwA1 THR 173 HB 0.09 -0.09 0.20 -0.04 4.32 4.48 3kxwA1 THR 173 HG23 0.10 -0.01 0.07 -0.04 1.22 1.34 3kxwA1 SER 174 H 0.14 -0.02 0.19 -0.55 8.46 8.22 3kxwA1 SER 174 HA 0.10 0.21 0.69 -0.75 4.49 4.74 3kxwA1 SER 174 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 3kxwA1 SER 174 HB3 0.11 0.04 0.16 -0.04 3.93 4.20 3kxwA1 GLY 175 H 0.12 0.10 0.10 -0.55 8.43 8.20 3kxwA1 GLY 175 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 3kxwA1 GLY 175 HA3 0.03 0.07 0.55 -0.51 4.01 4.15 3kxwA1 SER 176 H -0.06 0.04 0.08 -0.55 8.46 7.98 3kxwA1 SER 176 HA -0.06 -0.03 0.25 -0.75 4.49 3.89 3kxwA1 SER 176 HB2 -0.01 0.07 -0.14 -0.04 3.95 3.83 3kxwA1 SER 176 HB3 -0.01 0.28 -0.01 -0.04 3.93 4.15 3kxwA1 THR 177 H -0.14 -0.07 -0.32 -0.55 8.28 7.20 3kxwA1 THR 177 HA -0.03 0.17 0.06 -0.75 4.39 3.84 3kxwA1 THR 177 HB -0.06 0.02 0.08 -0.04 4.32 4.32 3kxwA1 THR 177 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.10 3kxwA1 HIS 179 HA 0.00 -0.00 0.34 -0.75 4.63 4.22 3kxwA1 HIS 179 HB2 -0.04 -0.12 0.14 -0.04 3.26 3.20 3kxwA1 HIS 179 HB3 -0.00 0.04 0.06 -0.04 3.20 3.25 3kxwA1 HIS 179 HD2 -0.04 -0.07 0.01 -0.04 6.97 6.84 3kxwA1 HIS 179 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 3kxwA1 PRO 180 HA 0.09 0.14 0.27 -0.51 4.44 4.44 3kxwA1 PRO 180 HB2 0.13 -0.07 -0.09 -0.04 2.28 2.21 3kxwA1 PRO 180 HB3 0.13 0.02 -0.02 -0.04 2.02 2.11 3kxwA1 PRO 180 HG2 -0.05 -0.04 0.01 -0.04 2.03 1.91 3kxwA1 PRO 180 HG3 -0.01 0.10 0.02 -0.04 2.03 2.10 3kxwA1 PRO 180 HD2 0.03 -0.00 0.11 -0.04 3.68 3.79 3kxwA1 PRO 180 HD3 -0.04 0.24 0.21 -0.04 3.65 4.02 3kxwA1 LYS 181 H 0.10 0.16 0.13 -0.55 8.42 8.25 3kxwA1 LYS 181 HA -0.01 0.16 0.67 -0.75 4.32 4.39 3kxwA1 LYS 181 HB2 -0.12 -0.06 0.17 -0.04 1.87 1.82 3kxwA1 LYS 181 HB3 -0.50 -0.06 -0.05 -0.04 1.79 1.14 3kxwA1 LYS 181 HG2 -0.56 -0.01 -0.04 -0.04 1.46 0.80 3kxwA1 LYS 181 HG3 -0.19 0.19 -0.01 -0.04 1.46 1.41 3kxwA1 LYS 181 HD2 -0.21 -0.00 -0.03 -0.04 1.69 1.40 3kxwA1 LYS 181 HD3 -0.82 -0.05 -0.04 -0.04 1.68 0.73 3kxwA1 LYS 181 HE2 -0.22 -0.03 -0.03 -0.04 2.99 2.66 3kxwA1 LYS 181 HE3 -0.55 -0.03 -0.04 -0.04 2.99 2.33 3kxwA1 GLY 182 H -0.02 0.26 0.11 -0.55 8.43 8.24 3kxwA1 GLY 182 HA2 -1.03 0.15 0.54 -0.51 4.01 3.16 3kxwA1 GLY 182 HA3 -0.93 0.07 0.27 -0.51 4.01 2.91 3kxwA1 VAL 183 H -0.11 0.71 0.13 -0.55 8.24 8.43 3kxwA1 VAL 183 HA 0.04 0.20 0.44 -0.75 4.13 4.06 3kxwA1 VAL 183 HB -0.03 0.05 0.16 -0.04 2.12 2.26 3kxwA1 VAL 183 HG13 -0.04 0.05 -0.01 -0.04 0.97 0.94 3kxwA1 VAL 183 HG23 0.21 -0.02 -0.08 -0.04 0.95 1.01 3kxwA1 VAL 185 HA -0.24 -0.17 0.37 -0.75 4.13 3.33 3kxwA1 VAL 185 HB -1.43 -0.00 0.20 -0.04 2.12 0.84 3kxwA1 VAL 185 HG13 -0.18 0.02 -0.09 -0.04 0.97 0.68 3kxwA1 VAL 185 HG23 -0.45 0.03 -0.33 -0.04 0.95 0.16 3kxwA1 SER 186 H -0.11 0.04 0.19 -0.55 8.46 8.03 3kxwA1 SER 186 HA -0.08 0.17 0.72 -0.75 4.49 4.54 3kxwA1 SER 186 HB2 0.04 0.19 0.07 -0.04 3.95 4.20 3kxwA1 SER 186 HB3 -0.03 0.05 0.09 -0.04 3.93 4.00 3kxwA1 HIS 187 H 0.09 0.69 0.28 -0.55 8.41 8.92 3kxwA1 HIS 187 HA 0.07 -0.01 0.60 -0.75 4.63 4.54 3kxwA1 HIS 187 HB2 0.05 0.19 0.20 -0.04 3.26 3.65 3kxwA1 HIS 187 HB3 0.06 -0.01 0.12 -0.04 3.20 3.32 3kxwA1 HIS 187 HD2 0.03 0.10 -0.16 -0.04 6.97 6.90 3kxwA1 HIS 187 HE1 0.03 -0.03 0.05 -0.04 7.75 7.76 3kxwA1 HIS 188 H 0.20 0.56 0.07 -0.55 8.41 8.69 3kxwA1 HIS 188 HA 0.04 0.09 0.52 -0.75 4.63 4.52 3kxwA1 HIS 188 HB2 0.03 -0.08 0.08 -0.04 3.26 3.26 3kxwA1 HIS 188 HB3 0.01 0.01 0.03 -0.04 3.20 3.20 3kxwA1 HIS 188 HD2 -0.00 0.06 -0.04 -0.04 6.97 6.94 3kxwA1 HIS 188 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 3kxwA1 ASN 189 H 0.04 0.04 -0.21 -0.55 8.53 7.86 3kxwA1 ASN 189 HA -0.07 0.33 0.44 -0.75 4.76 4.71 3kxwA1 ASN 189 HB2 -0.07 0.08 0.11 -0.04 2.88 2.97 3kxwA1 ASN 189 HB3 -0.06 0.05 -0.11 -0.04 2.79 2.63 3kxwA1 ASN 189 HD21 -0.01 0.22 -0.16 -0.04 7.03 7.03 3kxwA1 ASN 189 HD22 -0.01 0.41 -0.02 -0.04 7.74 8.09 3kxwA1 LEU 190 H -0.01 0.51 -0.27 -0.55 8.37 8.05 3kxwA1 LEU 190 HA 0.01 0.00 0.35 -0.75 4.35 3.96 3kxwA1 LEU 190 HB2 0.15 0.07 0.04 -0.04 1.64 1.86 3kxwA1 LEU 190 HB3 0.06 0.09 0.16 -0.04 1.64 1.91 3kxwA1 LEU 190 HG 0.00 -0.01 -0.28 -0.04 1.64 1.32 3kxwA1 LEU 190 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.96 3kxwA1 LEU 190 HD23 0.18 -0.01 -0.03 -0.04 0.89 0.98 3kxwA1 LEU 191 H -0.02 0.55 -0.06 -0.55 8.37 8.29 3kxwA1 LEU 191 HA -0.28 0.01 0.37 -0.75 4.35 3.69 3kxwA1 LEU 191 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 3kxwA1 LEU 191 HB3 -0.05 0.05 -0.06 -0.04 1.64 1.55 3kxwA1 LEU 191 HG 0.07 0.02 -0.00 -0.04 1.64 1.68 3kxwA1 LEU 191 HD13 0.10 -0.01 -0.37 -0.04 0.93 0.61 3kxwA1 LEU 191 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.69 3kxwA1 ASP 192 H -0.18 0.58 -0.33 -0.55 8.40 7.93 3kxwA1 ASP 192 HA -0.13 0.03 0.36 -0.75 4.63 4.13 3kxwA1 ASP 192 HB2 -0.33 0.09 0.02 -0.04 2.71 2.45 3kxwA1 ASP 192 HB3 -0.14 0.14 -0.05 -0.04 2.70 2.61 3kxwA1 ASN 193 H -0.10 0.56 -0.16 -0.55 8.53 8.29 3kxwA1 ASN 193 HA -0.04 0.04 0.55 -0.75 4.76 4.55 3kxwA1 ASN 193 HB2 -0.04 0.14 0.15 -0.04 2.88 3.09 3kxwA1 ASN 193 HB3 -0.05 0.03 0.03 -0.04 2.79 2.76 3kxwA1 ASN 193 HD21 0.00 0.26 0.12 -0.04 7.03 7.38 3kxwA1 ASN 193 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 3kxwA1 LEU 194 H -0.18 0.70 -0.03 -0.55 8.37 8.32 3kxwA1 LEU 194 HA -0.13 -0.02 0.42 -0.75 4.35 3.86 3kxwA1 LEU 194 HB2 -0.84 0.09 0.04 -0.04 1.64 0.89 3kxwA1 LEU 194 HB3 -0.58 0.00 -0.04 -0.04 1.64 0.99 3kxwA1 LEU 194 HG -0.21 0.32 -0.05 -0.04 1.64 1.66 3kxwA1 LEU 194 HD13 -0.20 -0.01 -0.16 -0.04 0.93 0.53 3kxwA1 LEU 194 HD23 -0.11 -0.05 -0.12 -0.04 0.89 0.57 3kxwA1 ASN 195 H -0.19 0.52 -0.34 -0.55 8.53 7.98 3kxwA1 ASN 195 HA 0.18 0.07 0.50 -0.75 4.76 4.76 3kxwA1 ASN 195 HB2 0.05 0.07 0.08 -0.04 2.88 3.04 3kxwA1 ASN 195 HB3 -0.00 0.12 0.14 -0.04 2.79 3.00 3kxwA1 ASN 195 HD21 0.07 -0.06 -0.08 -0.04 7.03 6.92 3kxwA1 ASN 195 HD22 0.04 0.01 -0.08 -0.04 7.74 7.68 3kxwA1 LYS 196 H 0.01 0.44 -0.12 -0.55 8.42 8.19 3kxwA1 LYS 196 HA 0.09 0.02 0.46 -0.75 4.32 4.14 3kxwA1 LYS 196 HB2 0.03 0.07 0.21 -0.04 1.87 2.14 3kxwA1 LYS 196 HB3 0.07 -0.05 -0.03 -0.04 1.79 1.75 3kxwA1 LYS 196 HG2 0.06 -0.01 0.02 -0.04 1.46 1.48 3kxwA1 LYS 196 HG3 0.03 0.09 0.07 -0.04 1.46 1.60 3kxwA1 LYS 196 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 3kxwA1 LYS 196 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 3kxwA1 LYS 196 HE2 0.03 -0.16 0.00 -0.04 2.99 2.82 3kxwA1 LYS 196 HE3 0.04 0.18 -0.04 -0.04 2.99 3.13 3kxwA1 ILE 197 H 0.03 0.66 -0.15 -0.55 8.25 8.24 3kxwA1 ILE 197 HA 0.13 -0.00 0.38 -0.75 4.18 3.93 3kxwA1 ILE 197 HB -0.05 0.11 0.10 -0.04 1.89 2.01 3kxwA1 ILE 197 HG12 -0.08 -0.09 -0.06 -0.04 1.49 1.22 3kxwA1 ILE 197 HG13 -0.03 0.21 0.02 -0.04 1.21 1.37 3kxwA1 ILE 197 HG23 -0.44 -0.00 -0.18 -0.04 0.93 0.27 3kxwA1 ILE 197 HD13 -0.13 -0.05 -0.20 -0.04 0.88 0.46 3kxwA1 PHE 198 H 0.23 0.62 -0.07 -0.55 8.34 8.56 3kxwA1 PHE 198 HA 0.06 0.03 0.31 -0.75 4.62 4.27 3kxwA1 PHE 198 HB2 0.15 0.06 0.10 -0.04 3.15 3.43 3kxwA1 PHE 198 HB3 0.15 0.05 0.10 -0.04 3.06 3.31 3kxwA1 PHE 198 HD2 0.07 0.02 -0.18 -0.04 7.28 7.14 3kxwA1 PHE 198 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 3kxwA1 PHE 198 HZ 0.00 -0.05 0.01 -0.04 7.32 7.23 3kxwA1 THR 199 H 0.26 0.48 -0.39 -0.55 8.28 8.08 3kxwA1 THR 199 HA 0.19 0.02 0.37 -0.75 4.39 4.21 3kxwA1 THR 199 HB 0.16 0.08 0.16 -0.04 4.32 4.67 3kxwA1 THR 199 HG23 0.10 -0.03 -0.14 -0.04 1.22 1.11 3kxwA1 SER 200 H 0.20 0.65 -0.02 -0.55 8.46 8.75 3kxwA1 SER 200 HA 0.19 -0.00 0.36 -0.75 4.49 4.28 3kxwA1 SER 200 HB2 0.28 0.02 0.09 -0.04 3.95 4.30 3kxwA1 SER 200 HB3 0.18 -0.02 0.00 -0.04 3.93 4.04 3kxwA1 PHE 201 H 0.33 0.55 -0.31 -0.55 8.34 8.35 3kxwA1 PHE 201 HA -0.26 0.06 0.54 -0.75 4.62 4.20 3kxwA1 PHE 201 HB2 -0.11 0.23 0.00 -0.04 3.15 3.23 3kxwA1 PHE 201 HB3 -0.14 -0.05 0.06 -0.04 3.06 2.89 3kxwA1 PHE 201 HD2 -0.10 0.04 -0.04 -0.04 7.28 7.14 3kxwA1 PHE 201 HE2 -0.00 -0.07 -0.13 -0.04 7.38 7.14 3kxwA1 PHE 201 HZ -0.16 -0.09 -0.14 -0.04 7.32 6.89 3kxwA1 HIS 202 H 0.28 0.41 -0.69 -0.55 8.41 7.86 3kxwA1 HIS 202 HA -0.04 0.05 0.22 -0.75 4.63 4.10 3kxwA1 HIS 202 HB2 -0.05 0.12 -0.27 -0.04 3.26 3.02 3kxwA1 HIS 202 HB3 -0.03 -0.10 0.10 -0.04 3.20 3.13 3kxwA1 HIS 202 HD2 -0.00 -0.07 -0.00 -0.04 6.97 6.85 3kxwA1 HIS 202 HE1 0.02 -0.05 0.06 -0.04 7.75 7.73 3kxwA1 ASN 204 HA 0.07 -0.03 0.18 -0.75 4.76 4.23 3kxwA1 ASN 204 HB2 0.04 -0.17 0.14 -0.04 2.88 2.84 3kxwA1 ASN 204 HB3 0.00 0.08 -0.20 -0.04 2.79 2.64 3kxwA1 ASN 204 HD21 0.03 0.01 0.06 -0.04 7.03 7.09 3kxwA1 ASN 204 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 3kxwA1 ASP 205 H 0.06 0.06 0.13 -0.55 8.40 8.10 3kxwA1 ASP 205 HA 0.08 0.33 0.64 -0.75 4.63 4.92 3kxwA1 ASP 205 HB2 0.06 0.04 0.20 -0.04 2.71 2.96 3kxwA1 ASP 205 HB3 0.07 0.02 0.08 -0.04 2.70 2.82 3kxwA1 GLU 206 H 0.04 0.04 -0.25 -0.55 8.60 7.89 3kxwA1 GLU 206 HA 0.05 0.15 0.84 -0.75 4.29 4.57 3kxwA1 GLU 206 HB2 0.04 -0.11 0.07 -0.04 2.09 2.04 3kxwA1 GLU 206 HB3 0.04 0.06 -0.01 -0.04 1.99 2.05 3kxwA1 GLU 206 HG2 0.05 0.08 0.06 -0.04 2.34 2.49 3kxwA1 GLU 206 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 3kxwA1 THR 207 H 0.04 0.34 -0.24 -0.55 8.28 7.87 3kxwA1 THR 207 HA 0.05 -0.04 0.16 -0.75 4.39 3.80 3kxwA1 THR 207 HB 0.02 0.11 0.10 -0.04 4.32 4.51 3kxwA1 THR 207 HG23 0.03 -0.04 -0.24 -0.04 1.22 0.92 3kxwA1 ILE 208 H 0.08 0.06 0.27 -0.55 8.25 8.11 3kxwA1 ILE 208 HA 0.06 0.20 0.75 -0.75 4.18 4.44 3kxwA1 ILE 208 HB 0.09 0.01 0.15 -0.04 1.89 2.11 3kxwA1 ILE 208 HG12 0.07 -0.04 0.04 -0.04 1.49 1.52 3kxwA1 ILE 208 HG13 0.07 0.17 -0.42 -0.04 1.21 0.99 3kxwA1 ILE 208 HG23 0.09 -0.00 -0.21 -0.04 0.93 0.77 3kxwA1 ILE 208 HD13 0.09 0.00 -0.02 -0.04 0.88 0.91 3kxwA1 ILE 209 H 0.04 0.70 0.23 -0.55 8.25 8.67 3kxwA1 ILE 209 HA 0.11 0.28 1.15 -0.75 4.18 4.97 3kxwA1 ILE 209 HB -0.01 0.06 0.19 -0.04 1.89 2.09 3kxwA1 ILE 209 HG12 0.06 -0.02 -0.10 -0.04 1.49 1.39 3kxwA1 ILE 209 HG13 0.04 -0.04 -0.20 -0.04 1.21 0.96 3kxwA1 ILE 209 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.73 3kxwA1 ILE 209 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.68 3kxwA1 PHE 210 H 0.18 0.53 0.39 -0.55 8.34 8.89 3kxwA1 PHE 210 HA -0.04 0.36 1.04 -0.75 4.62 5.22 3kxwA1 PHE 210 HB2 -0.02 -0.02 -0.04 -0.04 3.15 3.03 3kxwA1 PHE 210 HB3 0.01 -0.06 0.07 -0.04 3.06 3.04 3kxwA1 PHE 210 HD2 0.08 -0.06 -0.18 -0.04 7.28 7.08 3kxwA1 PHE 210 HE2 -0.01 -0.09 -0.14 -0.04 7.38 7.11 3kxwA1 PHE 210 HZ 0.20 -0.03 -0.20 -0.04 7.32 7.25 3kxwA1 SER 211 H -1.07 0.69 0.20 -0.55 8.46 7.74 3kxwA1 SER 211 HA -0.31 0.05 0.77 -0.75 4.49 4.24 3kxwA1 SER 211 HB2 -0.18 0.08 -0.17 -0.04 3.95 3.65 3kxwA1 SER 211 HB3 -0.28 0.08 0.00 -0.04 3.93 3.69 3kxwA1 TRP 212 H -0.90 0.15 0.15 -0.55 7.97 6.82 3kxwA1 TRP 212 HA -0.20 0.29 0.96 -0.75 4.62 4.91 3kxwA1 TRP 212 HB2 -0.10 -0.00 0.02 -0.04 3.23 3.10 3kxwA1 TRP 212 HB3 -0.11 0.03 0.05 -0.04 3.23 3.15 3kxwA1 TRP 212 HD1 -1.53 0.01 -0.04 -0.04 7.22 5.62 3kxwA1 TRP 212 HE1 -4.20 0.01 -0.08 -0.04 10.20 5.90 3kxwA1 TRP 212 HE3 -0.10 -0.04 -0.17 -0.04 7.59 7.23 3kxwA1 TRP 212 HZ2 -1.25 -0.04 -0.06 -0.04 7.44 6.06 3kxwA1 TRP 212 HZ3 0.08 -0.02 -0.02 -0.04 7.13 7.13 3kxwA1 TRP 212 HH2 -0.21 -0.06 -0.02 -0.04 7.19 6.86 3kxwA1 LEU 213 H -0.59 0.03 -0.03 -0.55 8.37 7.23 3kxwA1 LEU 213 HA -0.57 0.04 0.27 -0.75 4.35 3.34 3kxwA1 LEU 213 HB2 -0.28 0.01 0.04 -0.04 1.64 1.36 3kxwA1 LEU 213 HB3 -0.25 0.08 0.06 -0.04 1.64 1.49 3kxwA1 LEU 213 HG -0.90 -0.07 0.17 -0.04 1.64 0.79 3kxwA1 LEU 213 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 3kxwA1 LEU 213 HD23 -1.51 0.00 0.13 -0.04 0.89 -0.53 3kxwA1 PRO 214 HA 0.19 0.10 0.48 -0.51 4.44 4.70 3kxwA1 PRO 214 HB2 0.21 -0.07 0.07 -0.04 2.28 2.45 3kxwA1 PRO 214 HB3 0.36 0.06 0.10 -0.04 2.02 2.50 3kxwA1 PRO 214 HG2 0.18 0.02 0.10 -0.04 2.03 2.30 3kxwA1 PRO 214 HG3 0.42 0.05 0.12 -0.04 2.03 2.57 3kxwA1 PRO 214 HD2 -0.02 0.07 0.22 -0.04 3.68 3.90 3kxwA1 PRO 214 HD3 0.29 0.14 0.21 -0.04 3.65 4.25 3kxwA1 PRO 215 HA -0.19 0.14 0.16 -0.51 4.44 4.05 3kxwA1 PRO 215 HB2 -0.46 0.02 -0.09 -0.04 2.28 1.71 3kxwA1 PRO 215 HB3 -0.26 0.07 -0.01 -0.04 2.02 1.78 3kxwA1 PRO 215 HG2 -0.39 0.03 -0.05 -0.04 2.03 1.58 3kxwA1 PRO 215 HG3 -0.14 -0.01 0.05 -0.04 2.03 1.89 3kxwA1 PRO 215 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 3kxwA1 PRO 215 HD3 0.04 0.23 0.21 -0.04 3.65 4.09 3kxwA1 HIS 216 H -0.11 -0.01 -0.51 -0.55 8.41 7.24 3kxwA1 HIS 216 HA -0.15 0.22 0.65 -0.75 4.63 4.59 3kxwA1 HIS 216 HB2 -1.06 -0.03 -0.08 -0.04 3.26 2.06 3kxwA1 HIS 216 HB3 -0.44 0.06 -0.01 -0.04 3.20 2.77 3kxwA1 HIS 216 HD2 -0.18 -0.02 -0.39 -0.04 6.97 6.32 3kxwA1 HIS 216 HE1 -0.06 -0.08 0.04 -0.04 7.75 7.61 3kxwA1 HIS 217 H 0.09 0.34 -0.36 -0.55 8.41 7.93 3kxwA1 HIS 217 HA 0.09 0.18 0.71 -0.75 4.63 4.86 3kxwA1 HIS 217 HB2 0.14 0.01 0.00 -0.04 3.26 3.38 3kxwA1 HIS 217 HB3 0.06 0.13 0.08 -0.04 3.20 3.43 3kxwA1 HIS 217 HD2 0.02 0.09 -0.12 -0.04 6.97 6.92 3kxwA1 HIS 217 HE1 0.07 -0.01 0.07 -0.04 7.75 7.83 3kxwA1 ASP 218 H -0.50 0.14 0.02 -0.55 8.40 7.51 3kxwA1 ASP 218 HA -0.09 0.10 0.21 -0.75 4.63 4.09 3kxwA1 ASP 218 HB2 -0.10 0.11 0.12 -0.04 2.71 2.80 3kxwA1 ASP 218 HB3 -0.11 0.07 0.09 -0.04 2.70 2.71 3kxwA1 GLY 220 HA2 -0.10 -0.10 0.16 -0.51 4.01 3.45 3kxwA1 GLY 220 HA3 -0.08 0.16 -0.13 -0.51 4.01 3.45 3kxwA1 LEU 221 H -0.11 0.46 -1.18 -0.55 8.37 6.99 3kxwA1 LEU 221 HA -0.28 0.09 0.68 -0.75 4.35 4.08 3kxwA1 LEU 221 HB2 -0.28 0.35 -0.01 -0.04 1.64 1.66 3kxwA1 LEU 221 HB3 -0.20 -0.02 0.01 -0.04 1.64 1.39 3kxwA1 LEU 221 HG -0.50 -0.08 -0.31 -0.04 1.64 0.71 3kxwA1 LEU 221 HD13 -0.87 -0.02 -0.02 -0.04 0.93 -0.02 3kxwA1 LEU 221 HD23 -0.57 0.01 -0.10 -0.04 0.89 0.18 3kxwA1 ILE 222 H -0.14 0.84 0.28 -0.55 8.25 8.68 3kxwA1 ILE 222 HA -0.17 0.02 0.31 -0.75 4.18 3.58 3kxwA1 ILE 222 HB -0.08 0.06 0.12 -0.04 1.89 1.96 3kxwA1 ILE 222 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 3kxwA1 ILE 222 HG13 -0.05 -0.00 0.04 -0.04 1.21 1.15 3kxwA1 ILE 222 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 3kxwA1 ILE 222 HD13 0.15 -0.00 -0.02 -0.04 0.88 0.96 3kxwA1 GLY 223 H -0.14 0.24 -0.10 -0.55 8.43 7.89 3kxwA1 GLY 223 HA2 -0.23 0.08 0.33 -0.51 4.01 3.68 3kxwA1 GLY 223 HA3 -0.25 0.04 0.11 -0.51 4.01 3.39 3kxwA1 CYS 224 H -0.14 0.12 -0.46 -0.55 8.50 7.46 3kxwA1 CYS 224 HA -0.11 0.23 0.40 -0.75 4.58 4.34 3kxwA1 CYS 224 HB2 -0.13 0.18 -0.04 -0.04 2.97 2.94 3kxwA1 CYS 224 HB3 -0.12 0.01 -0.03 -0.04 2.97 2.79 3kxwA1 ILE 225 H -0.16 0.10 -0.36 -0.55 8.25 7.28 3kxwA1 ILE 225 HA -0.14 0.22 0.97 -0.75 4.18 4.47 3kxwA1 ILE 225 HB -0.26 0.15 0.20 -0.04 1.89 1.93 3kxwA1 ILE 225 HG12 -0.17 -0.03 -0.09 -0.04 1.49 1.16 3kxwA1 ILE 225 HG13 -0.18 0.11 -0.31 -0.04 1.21 0.79 3kxwA1 ILE 225 HG23 -0.22 -0.04 -0.12 -0.04 0.93 0.51 3kxwA1 ILE 225 HD13 -0.24 -0.04 -0.04 -0.04 0.88 0.52 3kxwA1 LEU 226 H -0.19 0.57 0.18 -0.55 8.37 8.38 3kxwA1 LEU 226 HA -0.09 0.01 0.36 -0.75 4.35 3.88 3kxwA1 LEU 226 HB2 -0.14 0.08 0.14 -0.04 1.64 1.67 3kxwA1 LEU 226 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.48 3kxwA1 LEU 226 HG -0.38 0.16 -0.02 -0.04 1.64 1.36 3kxwA1 LEU 226 HD13 -0.40 -0.02 -0.11 -0.04 0.93 0.36 3kxwA1 LEU 226 HD23 -0.26 -0.02 -0.11 -0.04 0.89 0.47 3kxwA1 THR 227 H -0.09 0.37 -0.14 -0.55 8.28 7.87 3kxwA1 THR 227 HA 0.06 -0.02 0.43 -0.75 4.39 4.11 3kxwA1 THR 227 HB -0.08 0.30 0.04 -0.04 4.32 4.55 3kxwA1 THR 227 HG23 0.10 -0.01 -0.15 -0.04 1.22 1.12 3kxwA1 PRO 228 HA 0.10 0.03 0.37 -0.51 4.44 4.42 3kxwA1 PRO 228 HB2 -0.02 0.06 -0.17 -0.04 2.28 2.10 3kxwA1 PRO 228 HB3 0.01 0.09 -0.26 -0.04 2.02 1.82 3kxwA1 PRO 228 HG2 -0.07 0.14 -0.29 -0.04 2.03 1.77 3kxwA1 PRO 228 HG3 -0.04 0.04 -0.16 -0.04 2.03 1.83 3kxwA1 PRO 228 HD2 -0.07 -0.18 -0.87 -0.04 3.68 2.52 3kxwA1 PRO 228 HD3 -0.06 0.30 -0.16 -0.04 3.65 3.69 3kxwA1 ILE 229 H -0.00 0.51 -0.25 -0.55 8.25 7.96 3kxwA1 ILE 229 HA 0.06 0.02 0.44 -0.75 4.18 3.95 3kxwA1 ILE 229 HB 0.01 0.07 0.11 -0.04 1.89 2.03 3kxwA1 ILE 229 HG12 -0.17 -0.09 -0.04 -0.04 1.49 1.16 3kxwA1 ILE 229 HG13 -0.09 0.20 0.02 -0.04 1.21 1.31 3kxwA1 ILE 229 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 3kxwA1 ILE 229 HD13 -0.11 -0.05 -0.11 -0.04 0.88 0.58 3kxwA1 TYR 230 H 0.16 0.64 -0.12 -0.55 8.29 8.42 3kxwA1 TYR 230 HA -0.05 -0.08 0.41 -0.75 4.56 4.08 3kxwA1 TYR 230 HB2 -0.02 -0.11 0.07 -0.04 3.06 2.96 3kxwA1 TYR 230 HB3 -0.03 0.18 0.18 -0.04 2.98 3.27 3kxwA1 TYR 230 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.94 3kxwA1 TYR 230 HE2 -0.10 -0.01 -0.16 -0.04 6.85 6.55 3kxwA1 GLY 231 H 0.09 0.50 -0.25 -0.55 8.43 8.23 3kxwA1 GLY 231 HA2 -0.59 0.02 0.48 -0.51 4.01 3.41 3kxwA1 GLY 231 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 3kxwA1 GLY 232 H -0.00 0.36 -0.33 -0.55 8.43 7.92 3kxwA1 GLY 232 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 3kxwA1 GLY 232 HA3 -0.12 -0.04 0.45 -0.51 4.01 3.79 3kxwA1 ILE 233 H 0.11 0.56 0.04 -0.55 8.25 8.42 3kxwA1 ILE 233 HA 0.09 0.17 0.72 -0.75 4.18 4.40 3kxwA1 ILE 233 HB 0.10 -0.13 -0.03 -0.04 1.89 1.79 3kxwA1 ILE 233 HG12 0.25 -0.04 -0.37 -0.04 1.49 1.30 3kxwA1 ILE 233 HG13 0.14 -0.01 -0.12 -0.04 1.21 1.18 3kxwA1 ILE 233 HG23 0.05 0.13 -0.26 -0.04 0.93 0.81 3kxwA1 ILE 233 HD13 0.12 0.05 -0.15 -0.04 0.88 0.87 3kxwA1 GLN 234 H 0.05 0.19 0.18 -0.55 8.47 8.35 3kxwA1 GLN 234 HA -0.01 0.22 0.41 -0.75 4.36 4.24 3kxwA1 GLN 234 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 3kxwA1 GLN 234 HB3 0.00 -0.04 -0.13 -0.04 2.02 1.81 3kxwA1 GLN 234 HG2 0.02 0.06 -0.17 -0.04 2.40 2.27 3kxwA1 GLN 234 HG3 0.05 0.03 0.04 -0.04 2.39 2.47 3kxwA1 GLN 234 HE21 0.06 -0.05 -0.10 -0.04 6.97 6.83 3kxwA1 GLN 234 HE22 0.00 0.00 -0.21 -0.04 7.69 7.44 3kxwA1 ALA 235 H -0.07 0.67 0.41 -0.55 8.40 8.86 3kxwA1 ALA 235 HA -0.07 0.20 0.95 -0.75 4.34 4.66 3kxwA1 ALA 235 HB3 -0.10 -0.01 0.17 -0.04 1.41 1.42 3kxwA1 ILE 236 H -0.14 0.89 0.27 -0.55 8.25 8.72 3kxwA1 ILE 236 HA -0.22 0.23 0.95 -0.75 4.18 4.39 3kxwA1 ILE 236 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 3kxwA1 ILE 236 HG12 -0.06 0.07 -0.28 -0.04 1.49 1.17 3kxwA1 ILE 236 HG13 -0.09 0.02 -0.13 -0.04 1.21 0.98 3kxwA1 ILE 236 HG23 -0.57 -0.02 -0.01 -0.04 0.93 0.29 3kxwA1 ILE 236 HD13 -0.18 0.01 -0.18 -0.04 0.88 0.49 3kxwA1 SER 239 HA 0.30 0.10 0.23 -0.75 4.49 4.36 3kxwA1 SER 239 HB2 0.32 -0.01 0.12 -0.04 3.95 4.34 3kxwA1 SER 239 HB3 0.42 0.09 0.10 -0.04 3.93 4.50 3kxwA1 PRO 240 HA 0.45 0.10 0.54 -0.51 4.44 5.02 3kxwA1 PRO 240 HB2 0.48 -0.03 0.04 -0.04 2.28 2.73 3kxwA1 PRO 240 HB3 0.60 0.00 0.10 -0.04 2.02 2.69 3kxwA1 PRO 240 HG2 0.44 -0.03 0.10 -0.04 2.03 2.49 3kxwA1 PRO 240 HG3 0.43 0.23 0.04 -0.04 2.03 2.69 3kxwA1 PRO 240 HD2 0.34 0.00 0.22 -0.04 3.68 4.20 3kxwA1 PRO 240 HD3 0.29 0.21 0.10 -0.04 3.65 4.21 3kxwA1 PHE 241 H 0.39 0.16 -0.15 -0.55 8.34 8.18 3kxwA1 PHE 241 HA 0.07 0.06 0.41 -0.75 4.62 4.40 3kxwA1 PHE 241 HB2 0.13 0.03 0.09 -0.04 3.15 3.37 3kxwA1 PHE 241 HB3 0.13 0.00 0.06 -0.04 3.06 3.21 3kxwA1 PHE 241 HD2 0.08 0.01 -0.09 -0.04 7.28 7.23 3kxwA1 PHE 241 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.34 3kxwA1 PHE 241 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 3kxwA1 SER 242 H 0.26 0.22 -0.31 -0.55 8.46 8.08 3kxwA1 SER 242 HA -0.04 -0.02 0.36 -0.75 4.49 4.04 3kxwA1 SER 242 HB2 0.15 0.35 0.14 -0.04 3.95 4.55 3kxwA1 SER 242 HB3 0.11 -0.04 -0.02 -0.04 3.93 3.94 3kxwA1 PHE 243 H 0.08 0.41 -0.17 -0.55 8.34 8.11 3kxwA1 PHE 243 HA -0.27 0.02 0.31 -0.75 4.62 3.93 3kxwA1 PHE 243 HB2 -0.84 0.00 0.08 -0.04 3.15 2.35 3kxwA1 PHE 243 HB3 -0.80 0.14 0.17 -0.04 3.06 2.53 3kxwA1 PHE 243 HD2 -1.04 -0.01 -0.02 -0.04 7.28 6.18 3kxwA1 PHE 243 HE2 -0.32 -0.01 -0.03 -0.04 7.38 6.99 3kxwA1 PHE 243 HZ -0.05 0.07 -0.02 -0.04 7.32 7.28 3kxwA1 LEU 244 H -0.29 0.59 -0.10 -0.55 8.37 8.02 3kxwA1 LEU 244 HA -0.58 0.01 0.32 -0.75 4.35 3.34 3kxwA1 LEU 244 HB2 -0.25 0.04 0.12 -0.04 1.64 1.52 3kxwA1 LEU 244 HB3 -0.19 -0.04 0.00 -0.04 1.64 1.38 3kxwA1 LEU 244 HG -0.39 0.12 0.01 -0.04 1.64 1.35 3kxwA1 LEU 244 HD13 -0.43 -0.02 -0.05 -0.04 0.93 0.38 3kxwA1 LEU 244 HD23 -0.64 -0.02 -0.07 -0.04 0.89 0.12 3kxwA1 GLN 245 H -0.40 0.56 -0.16 -0.55 8.47 7.92 3kxwA1 GLN 245 HA -0.22 0.01 0.47 -0.75 4.36 3.86 3kxwA1 GLN 245 HB2 -0.35 0.10 0.07 -0.04 2.15 1.93 3kxwA1 GLN 245 HB3 -0.23 -0.09 0.02 -0.04 2.02 1.68 3kxwA1 GLN 245 HG2 -0.80 -0.02 0.03 -0.04 2.40 1.57 3kxwA1 GLN 245 HG3 -1.46 -0.05 -0.04 -0.04 2.39 0.80 3kxwA1 GLN 245 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.84 3kxwA1 GLN 245 HE22 -0.20 0.02 -0.03 -0.04 7.69 7.43 3kxwA1 ASN 246 H -0.25 0.39 -0.61 -0.55 8.53 7.51 3kxwA1 ASN 246 HA -0.13 0.10 0.69 -0.75 4.76 4.66 3kxwA1 ASN 246 HB2 -0.09 0.05 -0.26 -0.04 2.88 2.55 3kxwA1 ASN 246 HB3 -0.08 0.04 0.11 -0.04 2.79 2.82 3kxwA1 ASN 246 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.90 3kxwA1 ASN 246 HD22 -0.04 0.02 0.00 -0.04 7.74 7.67 3kxwA1 PRO 247 HA -0.28 0.08 0.37 -0.51 4.44 4.10 3kxwA1 PRO 247 HB2 -0.02 -0.01 -0.10 -0.04 2.28 2.11 3kxwA1 PRO 247 HB3 -0.36 -0.00 -0.01 -0.04 2.02 1.60 3kxwA1 PRO 247 HG2 -0.37 0.04 -0.02 -0.04 2.03 1.64 3kxwA1 PRO 247 HG3 -0.25 0.10 0.01 -0.04 2.03 1.85 3kxwA1 PRO 247 HD2 -0.18 0.03 0.09 -0.04 3.68 3.58 3kxwA1 PRO 247 HD3 -0.22 0.30 -0.11 -0.04 3.65 3.58 3kxwA1 LEU 248 H -0.06 0.17 -0.25 -0.55 8.37 7.69 3kxwA1 LEU 248 HA -0.01 0.06 0.44 -0.75 4.35 4.09 3kxwA1 LEU 248 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 3kxwA1 LEU 248 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.51 3kxwA1 LEU 248 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 3kxwA1 LEU 248 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.79 3kxwA1 LEU 248 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 3kxwA1 SER 249 H -0.04 0.60 -0.32 -0.55 8.46 8.16 3kxwA1 SER 249 HA -0.21 -0.01 0.29 -0.75 4.49 3.80 3kxwA1 SER 249 HB2 -0.24 -0.04 0.02 -0.04 3.95 3.64 3kxwA1 SER 249 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 3kxwA1 TRP 250 H 0.26 0.39 -0.28 -0.55 7.97 7.80 3kxwA1 TRP 250 HA -0.11 0.03 0.39 -0.75 4.62 4.17 3kxwA1 TRP 250 HB2 0.10 -0.02 0.09 -0.04 3.23 3.36 3kxwA1 TRP 250 HB3 0.03 0.11 0.08 -0.04 3.23 3.41 3kxwA1 TRP 250 HD1 -0.19 -0.02 -0.02 -0.04 7.22 6.95 3kxwA1 TRP 250 HE1 -0.03 0.04 -0.10 -0.04 10.20 10.07 3kxwA1 TRP 250 HE3 0.08 0.05 -0.07 -0.04 7.59 7.61 3kxwA1 TRP 250 HZ2 -0.02 -0.01 -0.23 -0.04 7.44 7.14 3kxwA1 TRP 250 HZ3 -0.29 -0.02 -0.28 -0.04 7.13 6.50 3kxwA1 TRP 250 HH2 -0.61 -0.02 -0.25 -0.04 7.19 6.27 3kxwA1 LEU 251 H -0.04 0.31 -0.19 -0.55 8.37 7.90 3kxwA1 LEU 251 HA -0.49 0.07 0.41 -0.75 4.35 3.58 3kxwA1 LEU 251 HB2 -0.20 0.08 0.05 -0.04 1.64 1.53 3kxwA1 LEU 251 HB3 -0.27 -0.02 0.01 -0.04 1.64 1.31 3kxwA1 LEU 251 HG -0.15 0.05 0.01 -0.04 1.64 1.51 3kxwA1 LEU 251 HD13 -0.74 -0.00 -0.07 -0.04 0.93 0.07 3kxwA1 LEU 251 HD23 -0.57 -0.01 -0.16 -0.04 0.89 0.12 3kxwA1 LYS 252 H -0.17 0.61 -0.03 -0.55 8.42 8.28 3kxwA1 LYS 252 HA -0.12 0.06 0.51 -0.75 4.32 4.02 3kxwA1 LYS 252 HB2 -0.26 0.02 0.09 -0.04 1.87 1.68 3kxwA1 LYS 252 HB3 -0.17 -0.03 -0.08 -0.04 1.79 1.47 3kxwA1 LYS 252 HG2 -0.10 0.02 -0.05 -0.04 1.46 1.30 3kxwA1 LYS 252 HG3 -0.12 0.07 -0.08 -0.04 1.46 1.29 3kxwA1 LYS 252 HD2 -0.12 -0.05 -0.11 -0.04 1.69 1.37 3kxwA1 LYS 252 HD3 -0.09 -0.02 -0.06 -0.04 1.68 1.47 3kxwA1 LYS 252 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.90 3kxwA1 LYS 252 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.84 3kxwA1 HIS 253 H -0.31 0.68 -0.18 -0.55 8.41 8.06 3kxwA1 HIS 253 HA 0.03 0.01 0.49 -0.75 4.63 4.41 3kxwA1 HIS 253 HB2 -0.76 0.13 0.08 -0.04 3.26 2.67 3kxwA1 HIS 253 HB3 -0.30 -0.04 -0.04 -0.04 3.20 2.78 3kxwA1 HIS 253 HD2 0.16 -0.04 -0.10 -0.04 6.97 6.95 3kxwA1 HIS 253 HE1 0.10 -0.04 -0.09 -0.04 7.75 7.67 3kxwA1 ILE 254 H -0.37 0.50 -0.19 -0.55 8.25 7.64 3kxwA1 ILE 254 HA -0.22 -0.03 0.36 -0.75 4.18 3.54 3kxwA1 ILE 254 HB -0.51 0.05 0.12 -0.04 1.89 1.52 3kxwA1 ILE 254 HG12 -0.61 -0.04 -0.06 -0.04 1.49 0.74 3kxwA1 ILE 254 HG13 -0.67 0.13 0.03 -0.04 1.21 0.66 3kxwA1 ILE 254 HG23 -0.35 0.02 -0.18 -0.04 0.93 0.37 3kxwA1 ILE 254 HD13 -2.18 -0.03 -0.15 -0.04 0.88 -1.52 3kxwA1 THR 255 H -0.13 0.38 -0.43 -0.55 8.28 7.55 3kxwA1 THR 255 HA -0.01 0.17 0.47 -0.75 4.39 4.27 3kxwA1 THR 255 HB -0.06 0.17 0.26 -0.04 4.32 4.65 3kxwA1 THR 255 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.18 3kxwA1 LYS 256 H -0.03 0.62 0.03 -0.55 8.42 8.48 3kxwA1 LYS 256 HA -0.11 -0.01 0.38 -0.75 4.32 3.83 3kxwA1 LYS 256 HB2 -0.07 0.01 0.11 -0.04 1.87 1.88 3kxwA1 LYS 256 HB3 -0.13 0.03 0.14 -0.04 1.79 1.78 3kxwA1 LYS 256 HG2 -0.77 0.01 -0.19 -0.04 1.46 0.47 3kxwA1 LYS 256 HG3 -0.23 -0.05 0.03 -0.04 1.46 1.17 3kxwA1 LYS 256 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 3kxwA1 LYS 256 HD3 -0.12 0.01 -0.06 -0.04 1.68 1.47 3kxwA1 LYS 256 HE2 -0.34 0.01 -0.07 -0.04 2.99 2.54 3kxwA1 LYS 256 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 3kxwA1 TYR 257 H 0.11 0.62 -0.21 -0.55 8.29 8.25 3kxwA1 TYR 257 HA 0.03 0.08 0.43 -0.75 4.56 4.34 3kxwA1 TYR 257 HB2 0.05 0.11 -0.02 -0.04 3.06 3.16 3kxwA1 TYR 257 HB3 0.06 -0.02 0.01 -0.04 2.98 2.98 3kxwA1 TYR 257 HD2 0.03 0.11 -0.01 -0.04 7.15 7.24 3kxwA1 TYR 257 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 3kxwA1 LYS 258 H 0.03 0.30 -0.56 -0.55 8.42 7.65 3kxwA1 LYS 258 HA 0.05 0.06 0.31 -0.75 4.32 3.99 3kxwA1 LYS 258 HB2 0.06 0.05 -0.17 -0.04 1.87 1.77 3kxwA1 LYS 258 HB3 0.06 -0.04 0.19 -0.04 1.79 1.96 3kxwA1 LYS 258 HG2 0.04 -0.09 0.05 -0.04 1.46 1.42 3kxwA1 LYS 258 HG3 0.02 0.19 0.00 -0.04 1.46 1.63 3kxwA1 LYS 258 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 3kxwA1 LYS 258 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 3kxwA1 LYS 258 HE2 0.01 0.09 0.01 -0.04 2.99 3.06 3kxwA1 LYS 258 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.88 3kxwA1 ALA 259 H 0.04 0.21 -0.15 -0.55 8.40 7.96 3kxwA1 ALA 259 HA 0.10 0.08 0.40 -0.75 4.34 4.16 3kxwA1 ALA 259 HB3 0.02 -0.03 -0.08 -0.04 1.41 1.29 3kxwA1 THR 260 H 0.11 0.45 0.42 -0.55 8.28 8.71 3kxwA1 THR 260 HA 0.20 0.40 0.89 -0.75 4.39 5.13 3kxwA1 THR 260 HB 0.12 -0.04 0.15 -0.04 4.32 4.51 3kxwA1 THR 260 HG23 0.09 0.05 0.00 -0.04 1.22 1.32 3kxwA1 ILE 261 H 0.17 0.42 0.32 -0.55 8.25 8.61 3kxwA1 ILE 261 HA 0.44 0.35 1.09 -0.75 4.18 5.30 3kxwA1 ILE 261 HB 0.18 -0.05 0.08 -0.04 1.89 2.06 3kxwA1 ILE 261 HG12 0.23 0.09 -0.08 -0.04 1.49 1.69 3kxwA1 ILE 261 HG13 0.16 -0.14 -0.30 -0.04 1.21 0.88 3kxwA1 ILE 261 HG23 0.41 -0.00 -0.09 -0.04 0.93 1.20 3kxwA1 ILE 261 HD13 0.13 0.03 -0.10 -0.04 0.88 0.90 3kxwA1 SER 262 H 0.71 0.72 0.36 -0.55 8.46 9.71 3kxwA1 SER 262 HA 0.30 0.19 0.53 -0.75 4.49 4.75 3kxwA1 SER 262 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.84 3kxwA1 SER 262 HB3 -0.30 -0.05 -0.05 -0.04 3.93 3.49 3kxwA1 GLY 263 H -0.16 0.29 0.23 -0.55 8.43 8.24 3kxwA1 GLY 263 HA2 0.18 0.09 0.32 -0.51 4.01 4.09 3kxwA1 GLY 263 HA3 -1.80 0.03 0.52 -0.51 4.01 2.24 3kxwA1 SER 264 H -0.24 0.56 0.21 -0.55 8.46 8.44 3kxwA1 SER 264 HA -0.33 0.06 0.64 -0.75 4.49 4.11 3kxwA1 SER 264 HB2 -0.31 -0.04 0.07 -0.04 3.95 3.63 3kxwA1 SER 264 HB3 -0.67 0.10 -0.38 -0.04 3.93 2.95 3kxwA1 PRO 265 HA 0.20 0.28 0.67 -0.51 4.44 5.07 3kxwA1 PRO 265 HB2 0.52 -0.14 -0.06 -0.04 2.28 2.57 3kxwA1 PRO 265 HB3 0.30 0.02 0.04 -0.04 2.02 2.34 3kxwA1 PRO 265 HG2 0.41 0.04 0.06 -0.04 2.03 2.50 3kxwA1 PRO 265 HG3 0.13 0.11 0.12 -0.04 2.03 2.35 3kxwA1 PRO 265 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 3kxwA1 PRO 265 HD3 -0.11 0.16 0.21 -0.04 3.65 3.87 3kxwA1 ASN 266 H 0.23 0.18 0.02 -0.55 8.53 8.41 3kxwA1 ASN 266 HA 0.30 0.11 0.31 -0.75 4.76 4.73 3kxwA1 ASN 266 HB2 0.15 0.09 0.08 -0.04 2.88 3.17 3kxwA1 ASN 266 HB3 0.22 0.00 0.08 -0.04 2.79 3.06 3kxwA1 ASN 266 HD21 0.10 -0.07 -0.01 -0.04 7.03 7.01 3kxwA1 ASN 266 HD22 0.20 0.02 -0.18 -0.04 7.74 7.74 3kxwA1 PHE 267 H 0.47 0.10 -0.27 -0.55 8.34 8.08 3kxwA1 PHE 267 HA 0.26 0.03 0.22 -0.75 4.62 4.37 3kxwA1 PHE 267 HB2 0.34 0.04 0.00 -0.04 3.15 3.49 3kxwA1 PHE 267 HB3 0.31 -0.02 0.03 -0.04 3.06 3.35 3kxwA1 PHE 267 HD2 0.24 -0.05 -0.20 -0.04 7.28 7.23 3kxwA1 PHE 267 HE2 0.14 0.04 -0.09 -0.04 7.38 7.43 3kxwA1 PHE 267 HZ 0.27 0.04 -0.08 -0.04 7.32 7.52 3kxwA1 ALA 268 H -0.61 0.45 -0.46 -0.55 8.40 7.23 3kxwA1 ALA 268 HA -0.29 0.04 0.23 -0.75 4.34 3.57 3kxwA1 ALA 268 HB3 -0.42 0.04 -0.02 -0.04 1.41 0.97 3kxwA1 TYR 269 H 0.06 0.38 -0.19 -0.55 8.29 7.99 3kxwA1 TYR 269 HA 0.20 0.09 0.52 -0.75 4.56 4.62 3kxwA1 TYR 269 HB2 0.07 0.05 0.11 -0.04 3.06 3.25 3kxwA1 TYR 269 HB3 -0.01 0.00 0.02 -0.04 2.98 2.95 3kxwA1 TYR 269 HD2 -0.82 -0.01 -0.04 -0.04 7.15 6.24 3kxwA1 TYR 269 HE2 -0.14 0.06 -0.12 -0.04 6.85 6.60 3kxwA1 ASP 270 H 0.30 0.23 -0.15 -0.55 8.40 8.23 3kxwA1 ASP 270 HA 0.29 0.05 0.41 -0.75 4.63 4.62 3kxwA1 ASP 270 HB2 0.28 0.11 0.08 -0.04 2.71 3.14 3kxwA1 ASP 270 HB3 0.17 0.18 -0.14 -0.04 2.70 2.87 3kxwA1 TYR 271 H 0.35 0.38 -0.27 -0.55 8.29 8.21 3kxwA1 TYR 271 HA 0.06 0.05 0.38 -0.75 4.56 4.29 3kxwA1 TYR 271 HB2 0.18 0.02 0.03 -0.04 3.06 3.25 3kxwA1 TYR 271 HB3 0.14 0.10 0.07 -0.04 2.98 3.25 3kxwA1 TYR 271 HD2 -0.39 -0.00 -0.09 -0.04 7.15 6.63 3kxwA1 TYR 271 HE2 -0.58 0.05 -0.01 -0.04 6.85 6.27 3kxwA1 CYS 272 H 0.41 0.51 -0.19 -0.55 8.50 8.68 3kxwA1 CYS 272 HA 0.16 -0.03 0.47 -0.75 4.58 4.43 3kxwA1 CYS 272 HB2 0.63 0.15 0.13 -0.04 2.97 3.84 3kxwA1 CYS 272 HB3 0.36 -0.03 -0.09 -0.04 2.97 3.16 3kxwA1 VAL 273 H 0.36 0.48 -0.18 -0.55 8.24 8.35 3kxwA1 VAL 273 HA 0.12 0.03 0.36 -0.75 4.13 3.88 3kxwA1 VAL 273 HB 0.21 0.11 0.11 -0.04 2.12 2.51 3kxwA1 VAL 273 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.70 3kxwA1 VAL 273 HG23 0.33 0.01 -0.14 -0.04 0.95 1.11 3kxwA1 LYS 274 H 0.05 0.57 -0.19 -0.55 8.42 8.29 3kxwA1 LYS 274 HA -0.06 -0.01 0.38 -0.75 4.32 3.88 3kxwA1 LYS 274 HB2 -0.08 0.19 0.14 -0.04 1.87 2.08 3kxwA1 LYS 274 HB3 -0.10 0.01 0.11 -0.04 1.79 1.77 3kxwA1 LYS 274 HG2 0.02 -0.08 -0.11 -0.04 1.46 1.25 3kxwA1 LYS 274 HG3 -0.10 -0.07 0.09 -0.04 1.46 1.34 3kxwA1 LYS 274 HD2 -0.36 0.28 0.08 -0.04 1.69 1.65 3kxwA1 LYS 274 HD3 -0.63 -0.14 -0.06 -0.04 1.68 0.82 3kxwA1 LYS 274 HE2 -1.44 -0.22 -0.15 -0.04 2.99 1.13 3kxwA1 LYS 274 HE3 -0.29 -0.08 -0.01 -0.04 2.99 2.57 3kxwA1 ARG 275 H -0.12 0.41 -0.26 -0.55 8.46 7.94 3kxwA1 ARG 275 HA -0.11 0.06 0.43 -0.75 4.34 3.96 3kxwA1 ARG 275 HB2 -0.34 0.12 0.10 -0.04 1.90 1.74 3kxwA1 ARG 275 HB3 -0.25 -0.11 0.04 -0.04 1.80 1.44 3kxwA1 ARG 275 HG2 -0.64 -0.00 -0.01 -0.04 1.67 0.97 3kxwA1 ARG 275 HG3 -1.24 -0.01 0.01 -0.04 1.67 0.39 3kxwA1 ARG 275 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 3kxwA1 ARG 275 HD3 -0.22 -0.04 -0.01 -0.04 3.22 2.91 3kxwA1 ILE 276 H -0.02 0.49 -0.19 -0.55 8.25 7.98 3kxwA1 ILE 276 HA -0.04 0.02 0.76 -0.75 4.18 4.17 3kxwA1 ILE 276 HB 0.14 0.15 0.09 -0.04 1.89 2.23 3kxwA1 ILE 276 HG12 -0.01 -0.11 -0.12 -0.04 1.49 1.21 3kxwA1 ILE 276 HG13 0.02 0.05 -0.06 -0.04 1.21 1.19 3kxwA1 ILE 276 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.69 3kxwA1 ILE 276 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.76 3kxwA1 ARG 277 H -0.05 0.13 0.16 -0.55 8.46 8.15 3kxwA1 ARG 277 HA -0.06 0.15 0.48 -0.75 4.34 4.16 3kxwA1 ARG 277 HB2 -0.04 -0.06 0.13 -0.04 1.90 1.89 3kxwA1 ARG 277 HB3 -0.04 -0.11 0.08 -0.04 1.80 1.69 3kxwA1 ARG 277 HG2 -0.03 0.14 0.06 -0.04 1.67 1.79 3kxwA1 ARG 277 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.62 3kxwA1 ARG 277 HD2 -0.03 -0.08 0.04 -0.04 3.22 3.11 3kxwA1 ARG 277 HD3 -0.04 0.09 -0.04 -0.04 3.22 3.19 3kxwA1 GLU 278 H -0.06 0.17 0.19 -0.55 8.60 8.34 3kxwA1 GLU 278 HA -0.09 0.18 0.39 -0.75 4.29 4.02 3kxwA1 GLU 278 HB2 -0.06 0.06 0.18 -0.04 2.09 2.23 3kxwA1 GLU 278 HB3 -0.03 -0.08 0.11 -0.04 1.99 1.95 3kxwA1 GLU 278 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 3kxwA1 GLU 278 HG3 0.01 -0.02 -0.16 -0.04 2.34 2.13 3kxwA1 GLU 279 H -0.03 0.05 -0.23 -0.55 8.60 7.85 3kxwA1 GLU 279 HA -0.00 0.10 0.39 -0.75 4.29 4.02 3kxwA1 GLU 279 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 3kxwA1 GLU 279 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 3kxwA1 GLU 279 HG2 -0.03 0.07 -0.11 -0.04 2.34 2.23 3kxwA1 GLU 279 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.27 3kxwA1 LYS 280 H -0.05 0.32 -0.32 -0.55 8.42 7.81 3kxwA1 LYS 280 HA -0.05 0.10 0.53 -0.75 4.32 4.15 3kxwA1 LYS 280 HB2 -0.05 0.12 0.08 -0.04 1.87 1.97 3kxwA1 LYS 280 HB3 -0.05 0.01 0.11 -0.04 1.79 1.81 3kxwA1 LYS 280 HG2 -0.04 -0.13 0.00 -0.04 1.46 1.26 3kxwA1 LYS 280 HG3 -0.04 0.01 0.07 -0.04 1.46 1.46 3kxwA1 LYS 280 HD2 -0.04 0.03 0.03 -0.04 1.69 1.68 3kxwA1 LYS 280 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.59 3kxwA1 LYS 280 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 3kxwA1 LYS 280 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 3kxwA1 LYS 281 H -0.12 0.34 -0.42 -0.55 8.42 7.67 3kxwA1 LYS 281 HA -0.27 0.07 0.44 -0.75 4.32 3.81 3kxwA1 LYS 281 HB2 -0.43 0.07 0.02 -0.04 1.87 1.48 3kxwA1 LYS 281 HB3 -1.34 -0.06 0.05 -0.04 1.79 0.41 3kxwA1 LYS 281 HG2 -0.15 -0.03 -0.10 -0.04 1.46 1.14 3kxwA1 LYS 281 HG3 -0.18 0.08 -0.10 -0.04 1.46 1.22 3kxwA1 LYS 281 HD2 -0.10 -0.07 0.06 -0.04 1.69 1.54 3kxwA1 LYS 281 HD3 -0.39 0.06 0.05 -0.04 1.68 1.36 3kxwA1 LYS 281 HE2 -0.68 0.01 -0.07 -0.04 2.99 2.21 3kxwA1 LYS 281 HE3 -0.24 -0.06 -0.21 -0.04 2.99 2.44 3kxwA1 GLU 282 H -0.06 0.21 -0.36 -0.55 8.60 7.85 3kxwA1 GLU 282 HA 0.19 -0.02 0.41 -0.75 4.29 4.11 3kxwA1 GLU 282 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 3kxwA1 GLU 282 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 3kxwA1 GLU 282 HG2 0.07 -0.00 -0.00 -0.04 2.34 2.36 3kxwA1 GLU 282 HG3 0.12 -0.01 0.06 -0.04 2.34 2.46 3kxwA1 GLY 283 H 0.14 0.10 0.18 -0.55 8.43 8.31 3kxwA1 GLY 283 HA2 0.04 -0.06 0.35 -0.51 4.01 3.83 3kxwA1 GLY 283 HA3 0.00 0.17 0.83 -0.51 4.01 4.50 3kxwA1 LEU 284 H -0.06 0.48 -0.05 -0.55 8.37 8.19 3kxwA1 LEU 284 HA -0.02 0.07 0.52 -0.75 4.35 4.17 3kxwA1 LEU 284 HB2 -0.22 0.00 0.10 -0.04 1.64 1.48 3kxwA1 LEU 284 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 3kxwA1 LEU 284 HG -0.23 0.16 -0.04 -0.04 1.64 1.50 3kxwA1 LEU 284 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.66 3kxwA1 LEU 284 HD23 -0.12 -0.00 -0.25 -0.04 0.89 0.49 3kxwA1 ASP 285 H 0.05 0.22 0.08 -0.55 8.40 8.20 3kxwA1 ASP 285 HA 0.16 0.16 0.49 -0.75 4.63 4.68 3kxwA1 ASP 285 HB2 0.08 0.08 0.01 -0.04 2.71 2.83 3kxwA1 ASP 285 HB3 0.05 0.04 0.15 -0.04 2.70 2.90 3kxwA1 LEU 286 H 0.19 0.77 0.25 -0.55 8.37 9.04 3kxwA1 LEU 286 HA 0.18 0.19 0.61 -0.75 4.35 4.58 3kxwA1 LEU 286 HB2 0.36 -0.01 -0.19 -0.04 1.64 1.76 3kxwA1 LEU 286 HB3 0.59 0.01 0.05 -0.04 1.64 2.25 3kxwA1 LEU 286 HG 0.17 -0.02 -0.13 -0.04 1.64 1.62 3kxwA1 LEU 286 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.94 3kxwA1 LEU 286 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 3kxwA1 SER 287 H 0.12 0.07 -0.28 -0.55 8.46 7.82 3kxwA1 SER 287 HA 0.08 0.30 0.39 -0.75 4.49 4.51 3kxwA1 SER 287 HB2 0.05 0.01 0.01 -0.04 3.95 3.97 3kxwA1 SER 287 HB3 0.06 -0.05 0.08 -0.04 3.93 3.98 3kxwA1 SER 288 H 0.11 0.09 -0.31 -0.55 8.46 7.81 3kxwA1 SER 288 HA 0.09 0.02 0.41 -0.75 4.49 4.25 3kxwA1 SER 288 HB2 0.09 0.10 -0.11 -0.04 3.95 3.98 3kxwA1 SER 288 HB3 0.07 -0.11 0.02 -0.04 3.93 3.88 3kxwA1 TRP 289 H 0.30 0.24 -0.55 -0.55 7.97 7.41 3kxwA1 TRP 289 HA 0.05 0.11 0.31 -0.75 4.62 4.34 3kxwA1 TRP 289 HB2 0.03 -0.05 -0.03 -0.04 3.23 3.14 3kxwA1 TRP 289 HB3 0.08 0.06 0.14 -0.04 3.23 3.48 3kxwA1 TRP 289 HD1 0.08 0.17 -0.41 -0.04 7.22 7.02 3kxwA1 TRP 289 HE1 0.10 0.22 0.10 -0.04 10.20 10.59 3kxwA1 TRP 289 HE3 0.06 0.00 -0.07 -0.04 7.59 7.55 3kxwA1 TRP 289 HZ2 -0.08 0.02 -0.22 -0.04 7.44 7.12 3kxwA1 TRP 289 HZ3 -0.34 -0.05 -0.12 -0.04 7.13 6.58 3kxwA1 TRP 289 HH2 -0.99 -0.05 -0.16 -0.04 7.19 5.95 3kxwA1 VAL 290 H 0.22 0.41 0.44 -0.55 8.24 8.76 3kxwA1 VAL 290 HA -0.07 0.08 0.69 -0.75 4.13 4.07 3kxwA1 VAL 290 HB -0.01 -0.09 0.10 -0.04 2.12 2.07 3kxwA1 VAL 290 HG13 0.04 0.04 -0.07 -0.04 0.97 0.94 3kxwA1 VAL 290 HG23 0.07 0.02 0.02 -0.04 0.95 1.02 3kxwA1 THR 291 H 0.23 0.49 0.12 -0.55 8.28 8.57 3kxwA1 THR 291 HA -0.02 0.35 0.94 -0.75 4.39 4.90 3kxwA1 THR 291 HB 0.24 -0.06 0.25 -0.04 4.32 4.71 3kxwA1 THR 291 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 3kxwA1 ALA 292 H -0.13 0.69 -0.13 -0.55 8.40 8.28 3kxwA1 ALA 292 HA 0.36 0.43 0.91 -0.75 4.34 5.28 3kxwA1 ALA 292 HB3 -0.91 -0.04 -0.09 -0.04 1.41 0.33 3kxwA1 PHE 293 H 0.27 0.32 0.05 -0.55 8.34 8.43 3kxwA1 PHE 293 HA 0.35 0.20 0.48 -0.75 4.62 4.90 3kxwA1 PHE 293 HB2 0.45 0.02 -0.01 -0.04 3.15 3.58 3kxwA1 PHE 293 HB3 0.49 0.06 -0.05 -0.04 3.06 3.51 3kxwA1 PHE 293 HD2 0.34 0.05 -0.29 -0.04 7.28 7.34 3kxwA1 PHE 293 HE2 0.08 0.03 -0.30 -0.04 7.38 7.15 3kxwA1 PHE 293 HZ -0.05 0.03 -0.22 -0.04 7.32 7.05 3kxwA1 ASN 294 H 0.40 0.57 0.11 -0.55 8.53 9.07 3kxwA1 ASN 294 HA 0.35 0.35 0.88 -0.75 4.76 5.59 3kxwA1 ASN 294 HB2 0.14 0.10 -0.19 -0.04 2.88 2.88 3kxwA1 ASN 294 HB3 0.04 -0.05 0.09 -0.04 2.79 2.83 3kxwA1 ASN 294 HD21 -0.04 -0.15 0.05 -0.04 7.03 6.85 3kxwA1 ASN 294 HD22 -0.32 0.08 -0.04 -0.04 7.74 7.42 3kxwA1 GLY 295 H 0.31 0.49 0.15 -0.55 8.43 8.84 3kxwA1 GLY 295 HA2 0.18 0.17 0.80 -0.51 4.01 4.65 3kxwA1 GLY 295 HA3 0.24 0.10 0.27 -0.51 4.01 4.10 3kxwA1 ALA 296 H 0.16 0.23 0.21 -0.55 8.40 8.45 3kxwA1 ALA 296 HA 0.16 0.05 0.35 -0.75 4.34 4.14 3kxwA1 ALA 296 HB3 0.18 0.03 0.20 -0.04 1.41 1.78 3kxwA1 GLU 297 H 0.18 0.24 -0.06 -0.55 8.60 8.41 3kxwA1 GLU 297 HA 0.17 0.13 0.52 -0.75 4.29 4.36 3kxwA1 GLU 297 HB2 0.20 0.03 0.18 -0.04 2.09 2.45 3kxwA1 GLU 297 HB3 0.20 0.12 -0.14 -0.04 1.99 2.13 3kxwA1 GLU 297 HG2 0.24 -0.19 -0.11 -0.04 2.34 2.24 3kxwA1 GLU 297 HG3 0.21 0.24 -0.24 -0.04 2.34 2.51 3kxwA1 PRO 298 HA 0.11 0.04 0.39 -0.51 4.44 4.46 3kxwA1 PRO 298 HB2 0.11 -0.01 0.08 -0.04 2.28 2.42 3kxwA1 PRO 298 HB3 0.10 0.12 0.08 -0.04 2.02 2.28 3kxwA1 PRO 298 HG2 0.14 0.01 0.10 -0.04 2.03 2.25 3kxwA1 PRO 298 HG3 0.14 0.05 0.05 -0.04 2.03 2.22 3kxwA1 PRO 298 HD2 0.16 0.09 0.21 -0.04 3.68 4.10 3kxwA1 PRO 298 HD3 0.15 0.12 0.20 -0.04 3.65 4.09 3kxwA1 VAL 299 H 0.05 0.15 0.23 -0.55 8.24 8.12 3kxwA1 VAL 299 HA 0.03 0.04 0.68 -0.75 4.13 4.13 3kxwA1 VAL 299 HB -0.05 -0.02 0.17 -0.04 2.12 2.19 3kxwA1 VAL 299 HG13 -0.21 0.00 -0.11 -0.04 0.97 0.62 3kxwA1 VAL 299 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 3kxwA1 ARG 300 H -0.03 0.17 0.16 -0.55 8.46 8.21 3kxwA1 ARG 300 HA -0.00 0.23 0.99 -0.75 4.34 4.80 3kxwA1 ARG 300 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.90 3kxwA1 ARG 300 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.71 3kxwA1 ARG 300 HG2 0.04 0.08 -0.14 -0.04 1.67 1.61 3kxwA1 ARG 300 HG3 0.05 0.08 -0.22 -0.04 1.67 1.54 3kxwA1 ARG 300 HD2 0.04 0.03 -0.04 -0.04 3.22 3.22 3kxwA1 ARG 300 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 3kxwA1 GLU 301 H -0.00 0.21 0.12 -0.55 8.60 8.38 3kxwA1 GLU 301 HA -0.01 0.14 0.46 -0.75 4.29 4.13 3kxwA1 GLU 301 HB2 0.09 0.03 0.03 -0.04 2.09 2.20 3kxwA1 GLU 301 HB3 0.04 -0.05 0.11 -0.04 1.99 2.04 3kxwA1 GLU 301 HG2 0.05 -0.02 -0.07 -0.04 2.34 2.27 3kxwA1 GLU 301 HG3 0.03 0.03 -0.39 -0.04 2.34 1.97 3kxwA1 GLU 302 H -0.03 0.04 -0.11 -0.55 8.60 7.95 3kxwA1 GLU 302 HA -0.11 0.08 0.30 -0.75 4.29 3.81 3kxwA1 GLU 302 HB2 -0.07 -0.01 0.08 -0.04 2.09 2.05 3kxwA1 GLU 302 HB3 -0.11 -0.04 0.04 -0.04 1.99 1.83 3kxwA1 GLU 302 HG2 -0.75 0.06 -0.21 -0.04 2.34 1.40 3kxwA1 GLU 302 HG3 -0.30 -0.01 0.02 -0.04 2.34 2.00 3kxwA1 THR 303 H -0.09 -0.02 -0.32 -0.55 8.28 7.31 3kxwA1 THR 303 HA -0.02 0.06 0.29 -0.75 4.39 3.97 3kxwA1 THR 303 HB -0.04 0.20 0.11 -0.04 4.32 4.55 3kxwA1 THR 303 HG23 0.16 0.02 0.04 -0.04 1.22 1.39 3kxwA1 GLU 305 HA 0.28 -0.10 0.34 -0.75 4.29 4.05 3kxwA1 GLU 305 HB2 0.11 -0.00 0.09 -0.04 2.09 2.24 3kxwA1 GLU 305 HB3 0.08 0.06 0.09 -0.04 1.99 2.17 3kxwA1 GLU 305 HG2 0.12 -0.02 -0.04 -0.04 2.34 2.36 3kxwA1 GLU 305 HG3 0.21 0.00 -0.23 -0.04 2.34 2.28 3kxwA1 HIS 306 H 0.15 0.75 -0.54 -0.55 8.41 8.23 3kxwA1 HIS 306 HA 0.09 -0.04 0.43 -0.75 4.63 4.34 3kxwA1 HIS 306 HB2 0.15 0.14 0.12 -0.04 3.26 3.63 3kxwA1 HIS 306 HB3 0.11 -0.05 -0.07 -0.04 3.20 3.14 3kxwA1 HIS 306 HD2 0.06 -0.08 -0.05 -0.04 6.97 6.86 3kxwA1 HIS 306 HE1 0.01 0.05 0.05 -0.04 7.75 7.82 3kxwA1 PHE 307 H 0.43 0.58 0.26 -0.55 8.34 9.06 3kxwA1 PHE 307 HA 0.29 0.07 0.39 -0.75 4.62 4.62 3kxwA1 PHE 307 HB2 0.31 0.07 0.04 -0.04 3.15 3.53 3kxwA1 PHE 307 HB3 0.37 -0.00 -0.06 -0.04 3.06 3.33 3kxwA1 PHE 307 HD2 -0.12 0.08 -0.16 -0.04 7.28 7.03 3kxwA1 PHE 307 HE2 -0.98 0.01 -0.11 -0.04 7.38 6.25 3kxwA1 PHE 307 HZ -0.43 0.01 -0.11 -0.04 7.32 6.74 3kxwA1 TYR 308 H 0.57 0.19 -0.29 -0.55 8.29 8.21 3kxwA1 TYR 308 HA 0.47 0.06 0.24 -0.75 4.56 4.57 3kxwA1 TYR 308 HB2 0.53 0.01 0.02 -0.04 3.06 3.57 3kxwA1 TYR 308 HB3 0.28 0.14 0.14 -0.04 2.98 3.50 3kxwA1 TYR 308 HD2 0.23 0.06 -0.10 -0.04 7.15 7.30 3kxwA1 TYR 308 HE2 0.05 0.05 0.05 -0.04 6.85 6.95 3kxwA1 GLN 309 H 0.16 0.65 -0.09 -0.55 8.47 8.64 3kxwA1 GLN 309 HA -0.31 -0.03 0.41 -0.75 4.36 3.67 3kxwA1 GLN 309 HB2 0.01 0.13 0.13 -0.04 2.15 2.37 3kxwA1 GLN 309 HB3 -0.07 -0.06 0.03 -0.04 2.02 1.88 3kxwA1 GLN 309 HG2 0.18 0.18 0.07 -0.04 2.40 2.79 3kxwA1 GLN 309 HG3 0.08 -0.05 -0.00 -0.04 2.39 2.37 3kxwA1 GLN 309 HE21 0.18 -0.04 -0.01 -0.04 6.97 7.06 3kxwA1 GLN 309 HE22 0.26 0.03 -0.01 -0.04 7.69 7.92 3kxwA1 ALA 310 H -0.12 0.46 -0.30 -0.55 8.40 7.90 3kxwA1 ALA 310 HA -0.34 0.00 0.48 -0.75 4.34 3.72 3kxwA1 ALA 310 HB3 -0.54 0.02 0.09 -0.04 1.41 0.94 3kxwA1 PHE 311 H -0.17 0.38 -0.30 -0.55 8.34 7.69 3kxwA1 PHE 311 HA 0.08 0.20 0.99 -0.75 4.62 5.13 3kxwA1 PHE 311 HB2 -0.53 0.11 -0.04 -0.04 3.15 2.65 3kxwA1 PHE 311 HB3 -0.08 -0.09 0.03 -0.04 3.06 2.88 3kxwA1 PHE 311 HD2 -0.90 0.08 -0.04 -0.04 7.28 6.38 3kxwA1 PHE 311 HE2 -0.31 -0.03 -0.15 -0.04 7.38 6.85 3kxwA1 PHE 311 HZ -0.13 0.05 -0.18 -0.04 7.32 7.02 3kxwA1 LYS 312 H -0.13 0.44 0.01 -0.55 8.42 8.19 3kxwA1 LYS 312 HA 0.11 0.29 0.43 -0.75 4.32 4.39 3kxwA1 LYS 312 HB2 -0.20 -0.06 0.09 -0.04 1.87 1.66 3kxwA1 LYS 312 HB3 -0.84 0.20 0.14 -0.04 1.79 1.24 3kxwA1 LYS 312 HG2 -0.27 0.16 0.10 -0.04 1.46 1.40 3kxwA1 LYS 312 HG3 -0.17 -0.05 -0.16 -0.04 1.46 1.03 3kxwA1 LYS 312 HD2 -0.21 -0.05 -0.03 -0.04 1.69 1.36 3kxwA1 LYS 312 HD3 -0.61 -0.01 -0.03 -0.04 1.68 0.98 3kxwA1 LYS 312 HE2 -0.15 0.08 0.04 -0.04 2.99 2.92 3kxwA1 LYS 312 HE3 -0.10 -0.04 -0.02 -0.04 2.99 2.78 3kxwA1 GLU 313 H -0.08 0.19 -0.31 -0.55 8.60 7.86 3kxwA1 GLU 313 HA -0.18 0.08 0.49 -0.75 4.29 3.91 3kxwA1 GLU 313 HB2 -0.41 0.07 -0.01 -0.04 2.09 1.70 3kxwA1 GLU 313 HB3 -0.45 -0.02 0.10 -0.04 1.99 1.57 3kxwA1 GLU 313 HG2 -0.15 0.05 0.00 -0.04 2.34 2.20 3kxwA1 GLU 313 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.14 3kxwA1 PHE 314 H 0.20 0.51 -0.57 -0.55 8.34 7.93 3kxwA1 PHE 314 HA 0.04 0.24 0.91 -0.75 4.62 5.06 3kxwA1 PHE 314 HB2 0.15 0.05 0.06 -0.04 3.15 3.38 3kxwA1 PHE 314 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.06 3kxwA1 PHE 314 HD2 0.02 0.08 -0.02 -0.04 7.28 7.32 3kxwA1 PHE 314 HE2 -0.05 -0.05 -0.09 -0.04 7.38 7.15 3kxwA1 PHE 314 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.08 3kxwA1 GLY 315 H 0.08 0.43 -0.28 -0.55 8.43 8.11 3kxwA1 GLY 315 HA2 0.07 0.04 0.20 -0.51 4.01 3.81 3kxwA1 GLY 315 HA3 0.12 -0.07 0.32 -0.51 4.01 3.87 3kxwA1 PHE 316 H 0.32 0.23 -0.36 -0.55 8.34 7.98 3kxwA1 PHE 316 HA 0.06 0.24 0.47 -0.75 4.62 4.64 3kxwA1 PHE 316 HB2 0.15 0.01 -0.10 -0.04 3.15 3.17 3kxwA1 PHE 316 HB3 0.14 -0.09 -0.30 -0.04 3.06 2.77 3kxwA1 PHE 316 HD2 0.05 -0.02 -0.23 -0.04 7.28 7.04 3kxwA1 PHE 316 HE2 -0.88 -0.04 -0.21 -0.04 7.38 6.21 3kxwA1 PHE 316 HZ -2.05 -0.02 -0.14 -0.04 7.32 5.07 3kxwA1 ARG 317 H -0.78 0.33 0.17 -0.55 8.46 7.62 3kxwA1 ARG 317 HA -0.00 0.15 0.93 -0.75 4.34 4.65 3kxwA1 ARG 317 HB2 -0.28 0.14 0.11 -0.04 1.90 1.83 3kxwA1 ARG 317 HB3 -0.19 -0.15 0.02 -0.04 1.80 1.43 3kxwA1 ARG 317 HG2 -0.02 -0.04 -0.05 -0.04 1.67 1.52 3kxwA1 ARG 317 HG3 -0.06 0.16 -0.23 -0.04 1.67 1.50 3kxwA1 ARG 317 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3kxwA1 ARG 317 HD3 -0.07 0.10 -0.01 -0.04 3.22 3.20 3kxwA1 LYS 318 H -0.33 0.17 0.14 -0.55 8.42 7.85 3kxwA1 LYS 318 HA 0.03 0.10 0.28 -0.75 4.32 3.97 3kxwA1 LYS 318 HB2 -1.12 -0.01 0.12 -0.04 1.87 0.82 3kxwA1 LYS 318 HB3 -0.43 -0.00 0.06 -0.04 1.79 1.38 3kxwA1 LYS 318 HG2 0.03 0.03 0.00 -0.04 1.46 1.48 3kxwA1 LYS 318 HG3 0.32 0.01 0.07 -0.04 1.46 1.82 3kxwA1 LYS 318 HD2 -0.24 -0.03 0.04 -0.04 1.69 1.43 3kxwA1 LYS 318 HD3 -0.24 -0.02 0.00 -0.04 1.68 1.38 3kxwA1 LYS 318 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 3kxwA1 LYS 318 HE3 0.15 0.09 0.05 -0.04 2.99 3.24 3kxwA1 GLU 319 H -0.22 0.01 -0.28 -0.55 8.60 7.56 3kxwA1 GLU 319 HA -0.09 0.05 0.30 -0.75 4.29 3.80 3kxwA1 GLU 319 HB2 -0.14 -0.04 -0.04 -0.04 2.09 1.83 3kxwA1 GLU 319 HB3 -0.09 0.31 -0.07 -0.04 1.99 2.09 3kxwA1 GLU 319 HG2 -0.09 0.06 0.02 -0.04 2.34 2.28 3kxwA1 GLU 319 HG3 -0.12 -0.05 -0.04 -0.04 2.34 2.09 3kxwA1 ALA 320 H -0.41 0.32 -0.46 -0.55 8.40 7.31 3kxwA1 ALA 320 HA -0.19 0.32 0.53 -0.75 4.34 4.25 3kxwA1 ALA 320 HB3 -0.67 -0.04 -0.04 -0.04 1.41 0.62 3kxwA1 PHE 321 H -0.02 0.32 -0.28 -0.55 8.34 7.81 3kxwA1 PHE 321 HA -0.07 0.16 0.31 -0.75 4.62 4.27 3kxwA1 PHE 321 HB2 0.17 0.17 0.18 -0.04 3.15 3.63 3kxwA1 PHE 321 HB3 -0.03 -0.08 -0.07 -0.04 3.06 2.84 3kxwA1 PHE 321 HD2 -0.07 0.11 0.01 -0.04 7.28 7.29 3kxwA1 PHE 321 HE2 -0.91 -0.08 -0.14 -0.04 7.38 6.21 3kxwA1 PHE 321 HZ -0.70 -0.07 -0.14 -0.04 7.32 6.37 3kxwA1 TYR 322 H 0.31 0.45 0.10 -0.55 8.29 8.60 3kxwA1 TYR 322 HA 0.03 0.19 0.85 -0.75 4.56 4.87 3kxwA1 TYR 322 HB2 -0.03 0.17 -0.18 -0.04 3.06 2.98 3kxwA1 TYR 322 HB3 0.11 -0.16 -0.03 -0.04 2.98 2.87 3kxwA1 TYR 322 HD2 -0.10 -0.05 -0.18 -0.04 7.15 6.78 3kxwA1 TYR 322 HE2 -0.27 -0.00 -0.37 -0.04 6.85 6.17 3kxwA1 PRO 323 HA -0.02 0.24 0.73 -0.51 4.44 4.88 3kxwA1 PRO 323 HB2 -0.22 0.11 0.14 -0.04 2.28 2.27 3kxwA1 PRO 323 HB3 -0.20 -0.06 0.12 -0.04 2.02 1.84 3kxwA1 PRO 323 HG2 -0.45 0.03 0.07 -0.04 2.03 1.64 3kxwA1 PRO 323 HG3 -0.56 -0.04 0.01 -0.04 2.03 1.40 3kxwA1 PRO 323 HD2 -0.18 0.08 0.17 -0.04 3.68 3.71 3kxwA1 PRO 323 HD3 -0.10 0.17 -0.29 -0.04 3.65 3.39 3kxwA1 CYS 324 H 0.09 0.49 0.43 -0.55 8.50 8.96 3kxwA1 CYS 324 HA -0.02 0.35 0.66 -0.75 4.58 4.82 3kxwA1 CYS 324 HB2 0.19 0.02 0.12 -0.04 2.97 3.26 3kxwA1 CYS 324 HB3 0.19 0.09 0.04 -0.04 2.97 3.24 3kxwA1 TYR 325 H 0.16 0.61 0.39 -0.55 8.29 8.90 3kxwA1 TYR 325 HA 0.06 0.08 1.00 -0.75 4.56 4.96 3kxwA1 TYR 325 HB2 -0.00 0.01 -0.05 -0.04 3.06 2.98 3kxwA1 TYR 325 HB3 -0.00 0.03 0.06 -0.04 2.98 3.03 3kxwA1 TYR 325 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.03 3kxwA1 TYR 325 HE2 0.06 0.01 -0.13 -0.04 6.85 6.75 3kxwA1 GLY 326 H -0.52 0.29 0.25 -0.55 8.43 7.91 3kxwA1 GLY 326 HA2 -0.50 -0.01 0.28 -0.51 4.01 3.28 3kxwA1 GLY 326 HA3 -0.19 0.37 0.60 -0.51 4.01 4.28 3kxwA1 LEU 327 H -0.15 0.47 0.13 -0.55 8.37 8.28 3kxwA1 LEU 327 HA -0.07 0.13 0.48 -0.75 4.35 4.13 3kxwA1 LEU 327 HB2 -0.02 -0.11 0.09 -0.04 1.64 1.55 3kxwA1 LEU 327 HB3 -0.06 0.16 0.15 -0.04 1.64 1.84 3kxwA1 LEU 327 HG -0.08 0.05 -0.20 -0.04 1.64 1.37 3kxwA1 LEU 327 HD13 -0.09 -0.04 -0.19 -0.04 0.93 0.57 3kxwA1 LEU 327 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3kxwA1 ALA 328 H -0.01 0.19 0.13 -0.55 8.40 8.16 3kxwA1 ALA 328 HA -0.03 0.28 0.21 -0.75 4.34 4.04 3kxwA1 ALA 328 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 3kxwA1 GLU 329 H 0.02 0.04 -0.25 -0.55 8.60 7.87 3kxwA1 GLU 329 HA 0.13 0.10 0.40 -0.75 4.29 4.17 3kxwA1 GLU 329 HB2 -0.08 -0.03 -0.06 -0.04 2.09 1.88 3kxwA1 GLU 329 HB3 -0.28 0.05 -0.02 -0.04 1.99 1.70 3kxwA1 GLU 329 HG2 -0.22 0.06 -0.05 -0.04 2.34 2.08 3kxwA1 GLU 329 HG3 0.18 0.03 -0.04 -0.04 2.34 2.47 3kxwA1 ALA 330 H -0.02 0.33 -0.59 -0.55 8.40 7.57 3kxwA1 ALA 330 HA 0.02 0.15 0.77 -0.75 4.34 4.53 3kxwA1 ALA 330 HB3 -0.00 -0.02 -0.09 -0.04 1.41 1.26 3kxwA1 THR 331 H -0.01 0.38 -0.36 -0.55 8.28 7.74 3kxwA1 THR 331 HA -0.03 0.06 0.38 -0.75 4.39 4.05 3kxwA1 THR 331 HB -0.02 0.07 0.30 -0.04 4.32 4.62 3kxwA1 THR 331 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 3kxwA1 LEU 332 H -0.02 0.45 -0.15 -0.55 8.37 8.10 3kxwA1 LEU 332 HA -0.05 -0.00 0.12 -0.75 4.35 3.66 3kxwA1 LEU 332 HB2 -0.05 0.14 -0.15 -0.04 1.64 1.55 3kxwA1 LEU 332 HB3 -0.05 -0.08 -0.00 -0.04 1.64 1.47 3kxwA1 LEU 332 HG -0.05 0.00 -0.33 -0.04 1.64 1.22 3kxwA1 LEU 332 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 3kxwA1 LEU 332 HD23 -0.12 0.00 -0.16 -0.04 0.89 0.57 3kxwA1 LEU 333 H -0.02 0.16 0.06 -0.55 8.37 8.02 3kxwA1 LEU 333 HA 0.02 0.06 0.24 -0.75 4.35 3.92 3kxwA1 LEU 333 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.56 3kxwA1 LEU 333 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 3kxwA1 LEU 333 HG 0.13 -0.02 -0.47 -0.04 1.64 1.24 3kxwA1 LEU 333 HD13 0.21 0.01 -0.12 -0.04 0.93 0.99 3kxwA1 LEU 333 HD23 0.24 0.01 -0.23 -0.04 0.89 0.88 3kxwA1 VAL 334 H 0.04 0.56 0.49 -0.55 8.24 8.78 3kxwA1 VAL 334 HA 0.08 0.10 0.91 -0.75 4.13 4.46 3kxwA1 VAL 334 HB 0.14 0.03 -0.04 -0.04 2.12 2.20 3kxwA1 VAL 334 HG13 0.24 -0.01 -0.21 -0.04 0.97 0.95 3kxwA1 VAL 334 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 3kxwA1 THR 335 H 0.17 0.41 0.37 -0.55 8.28 8.68 3kxwA1 THR 335 HA 0.08 0.23 1.00 -0.75 4.39 4.95 3kxwA1 THR 335 HB 0.00 0.12 -0.48 -0.04 4.32 3.92 3kxwA1 THR 335 HG23 0.11 -0.05 -0.32 -0.04 1.22 0.92 3kxwA1 GLY 336 H 0.02 0.61 0.29 -0.55 8.43 8.80 3kxwA1 GLY 336 HA2 -0.22 0.26 0.52 -0.51 4.01 4.06 3kxwA1 GLY 336 HA3 0.04 0.06 0.43 -0.51 4.01 4.03 3kxwA1 GLY 337 H -0.79 0.25 0.06 -0.55 8.43 7.40 3kxwA1 GLY 337 HA2 -0.09 -0.02 0.65 -0.51 4.01 4.04 3kxwA1 GLY 337 HA3 -0.19 0.00 0.37 -0.51 4.01 3.68 3kxwA1 THR 338 H -0.02 0.06 0.13 -0.55 8.28 7.90 3kxwA1 THR 338 HA -0.03 0.31 0.89 -0.75 4.39 4.81 3kxwA1 THR 338 HB -0.01 -0.10 0.15 -0.04 4.32 4.31 3kxwA1 THR 338 HG23 -0.03 0.05 -0.05 -0.04 1.22 1.15 3kxwA1 PRO 339 HA -0.00 0.07 0.39 -0.51 4.44 4.39 3kxwA1 PRO 339 HB2 -0.33 -0.02 -0.01 -0.04 2.28 1.88 3kxwA1 PRO 339 HB3 -0.28 0.07 0.04 -0.04 2.02 1.81 3kxwA1 PRO 339 HG2 -0.57 0.05 -0.10 -0.04 2.03 1.37 3kxwA1 PRO 339 HG3 -0.68 0.01 0.07 -0.04 2.03 1.38 3kxwA1 PRO 339 HD2 -0.83 0.01 0.23 -0.04 3.68 3.05 3kxwA1 PRO 339 HD3 -0.14 0.37 0.28 -0.04 3.65 4.12 3kxwA1 GLY 340 H -0.03 0.32 0.21 -0.55 8.43 8.38 3kxwA1 GLY 340 HA2 -0.06 0.04 0.34 -0.51 4.01 3.82 3kxwA1 GLY 340 HA3 -0.05 0.02 0.58 -0.51 4.01 4.05 3kxwA1 SER 341 H -0.02 0.44 -0.44 -0.55 8.46 7.90 3kxwA1 SER 341 HA -0.04 -0.00 0.74 -0.75 4.49 4.43 3kxwA1 SER 341 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.87 3kxwA1 SER 341 HB3 -0.02 0.23 0.11 -0.04 3.93 4.21 3kxwA1 SER 342 H -0.07 0.02 0.15 -0.55 8.46 8.02 3kxwA1 SER 342 HA -0.13 0.12 0.61 -0.75 4.49 4.33 3kxwA1 SER 342 HB2 -0.12 -0.08 0.13 -0.04 3.95 3.85 3kxwA1 SER 342 HB3 -0.24 0.07 -0.00 -0.04 3.93 3.71 3kxwA1 TYR 343 H -0.12 0.20 0.18 -0.55 8.29 7.99 3kxwA1 TYR 343 HA -0.08 0.02 0.45 -0.75 4.56 4.19 3kxwA1 TYR 343 HB2 -0.11 -0.00 0.13 -0.04 3.06 3.04 3kxwA1 TYR 343 HB3 -0.09 0.17 0.14 -0.04 2.98 3.16 3kxwA1 TYR 343 HD2 -0.02 0.20 -0.17 -0.04 7.15 7.11 3kxwA1 TYR 343 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 3kxwA1 LYS 344 H 0.07 0.07 0.20 -0.55 8.42 8.21 3kxwA1 LYS 344 HA 0.02 0.17 0.77 -0.75 4.32 4.52 3kxwA1 LYS 344 HB2 0.10 -0.07 0.08 -0.04 1.87 1.94 3kxwA1 LYS 344 HB3 0.13 0.03 0.07 -0.04 1.79 1.98 3kxwA1 LYS 344 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 3kxwA1 LYS 344 HG3 0.01 0.03 0.04 -0.04 1.46 1.51 3kxwA1 LYS 344 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.70 3kxwA1 LYS 344 HD3 0.07 -0.03 0.00 -0.04 1.68 1.69 3kxwA1 LYS 344 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3kxwA1 LYS 344 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 3kxwA1 THR 345 H 0.08 0.21 0.23 -0.55 8.28 8.25 3kxwA1 THR 345 HA 0.24 0.22 0.94 -0.75 4.39 5.04 3kxwA1 THR 345 HB 0.11 0.05 0.08 -0.04 4.32 4.52 3kxwA1 THR 345 HG23 0.20 0.00 -0.20 -0.04 1.22 1.18 3kxwA1 LEU 346 H 0.11 0.62 0.33 -0.55 8.37 8.89 3kxwA1 LEU 346 HA -0.05 0.16 0.75 -0.75 4.35 4.46 3kxwA1 LEU 346 HB2 -0.18 -0.02 -0.01 -0.04 1.64 1.40 3kxwA1 LEU 346 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 3kxwA1 LEU 346 HG -0.31 0.01 -0.39 -0.04 1.64 0.92 3kxwA1 LEU 346 HD13 -0.79 -0.01 -0.14 -0.04 0.93 -0.06 3kxwA1 LEU 346 HD23 -0.39 0.02 0.04 -0.04 0.89 0.52 3kxwA1 THR 347 H -0.00 0.17 0.12 -0.55 8.28 8.02 3kxwA1 THR 347 HA -0.10 0.34 1.02 -0.75 4.39 4.89 3kxwA1 THR 347 HB -0.01 0.10 0.10 -0.04 4.32 4.47 3kxwA1 THR 347 HG23 -0.04 -0.01 -0.39 -0.04 1.22 0.74 3kxwA1 LEU 348 H -0.46 0.70 0.30 -0.55 8.37 8.37 3kxwA1 LEU 348 HA -0.25 0.10 1.00 -0.75 4.35 4.44 3kxwA1 LEU 348 HB2 -1.28 0.02 -0.03 -0.04 1.64 0.31 3kxwA1 LEU 348 HB3 -0.42 0.11 0.07 -0.04 1.64 1.36 3kxwA1 LEU 348 HG -0.51 0.03 -0.12 -0.04 1.64 1.01 3kxwA1 LEU 348 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.57 3kxwA1 LEU 348 HD23 -0.25 -0.06 -0.43 -0.04 0.89 0.11 3kxwA1 ALA 349 H -0.12 0.63 0.13 -0.55 8.40 8.48 3kxwA1 ALA 349 HA -0.02 0.02 0.41 -0.75 4.34 3.99 3kxwA1 ALA 349 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 3kxwA1 LYS 350 H 0.03 0.13 -0.03 -0.55 8.42 8.00 3kxwA1 LYS 350 HA 0.21 0.16 0.37 -0.75 4.32 4.31 3kxwA1 LYS 350 HB2 0.07 0.10 0.06 -0.04 1.87 2.06 3kxwA1 LYS 350 HB3 0.00 -0.11 0.04 -0.04 1.79 1.69 3kxwA1 LYS 350 HG2 0.03 -0.06 -0.10 -0.04 1.46 1.29 3kxwA1 LYS 350 HG3 0.09 0.08 0.08 -0.04 1.46 1.66 3kxwA1 LYS 350 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3kxwA1 LYS 350 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.52 3kxwA1 LYS 350 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 3kxwA1 LYS 350 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3kxwA1 GLU 351 H -0.09 0.04 -0.21 -0.55 8.60 7.79 3kxwA1 GLU 351 HA -0.21 0.11 0.70 -0.75 4.29 4.13 3kxwA1 GLU 351 HB2 -0.26 0.02 0.03 -0.04 2.09 1.83 3kxwA1 GLU 351 HB3 -0.40 0.00 0.10 -0.04 1.99 1.66 3kxwA1 GLU 351 HG2 -0.86 0.02 -0.02 -0.04 2.34 1.43 3kxwA1 GLU 351 HG3 -1.77 -0.06 -0.23 -0.04 2.34 0.24 3kxwA1 GLN 352 H -0.16 0.19 0.16 -0.55 8.47 8.11 3kxwA1 GLN 352 HA 0.07 0.18 0.83 -0.75 4.36 4.67 3kxwA1 GLN 352 HB2 0.05 0.02 0.03 -0.04 2.15 2.21 3kxwA1 GLN 352 HB3 0.14 0.01 0.09 -0.04 2.02 2.22 3kxwA1 GLN 352 HG2 0.08 0.14 -0.32 -0.04 2.40 2.25 3kxwA1 GLN 352 HG3 0.11 -0.01 -0.07 -0.04 2.39 2.39 3kxwA1 GLN 352 HE21 -0.16 0.24 0.19 -0.04 6.97 7.20 3kxwA1 GLN 352 HE22 -0.01 0.62 -0.13 -0.04 7.69 8.13 3kxwA1 PHE 353 H -0.51 -0.01 -0.05 -0.55 8.34 7.21 3kxwA1 PHE 353 HA -0.08 0.03 0.30 -0.75 4.62 4.11 3kxwA1 PHE 353 HB2 -0.21 0.13 -0.08 -0.04 3.15 2.94 3kxwA1 PHE 353 HB3 -0.11 -0.08 0.18 -0.04 3.06 3.01 3kxwA1 PHE 353 HD2 -0.77 0.04 -0.18 -0.04 7.28 6.33 3kxwA1 PHE 353 HE2 -0.22 0.03 -0.04 -0.04 7.38 7.11 3kxwA1 PHE 353 HZ -0.11 0.00 -0.03 -0.04 7.32 7.14 3kxwA1 GLN 354 H 0.16 0.02 0.25 -0.55 8.47 8.35 3kxwA1 GLN 354 HA 0.01 0.25 0.90 -0.75 4.36 4.75 3kxwA1 GLN 354 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 3kxwA1 GLN 354 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 3kxwA1 GLN 354 HG2 0.03 -0.02 -0.50 -0.04 2.40 1.86 3kxwA1 GLN 354 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.27 3kxwA1 GLN 354 HE21 0.01 -0.02 0.01 -0.04 6.97 6.94 3kxwA1 GLN 354 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 3kxwA1 ASP 355 H 0.12 0.11 0.19 -0.55 8.40 8.27 3kxwA1 ASP 355 HA -0.05 0.17 0.50 -0.75 4.63 4.50 3kxwA1 ASP 355 HB2 0.03 0.06 0.16 -0.04 2.71 2.91 3kxwA1 ASP 355 HB3 0.01 0.01 0.12 -0.04 2.70 2.79 3kxwA1 HIS 356 H 0.03 0.10 -0.47 -0.55 8.41 7.54 3kxwA1 HIS 356 HA 0.03 0.03 0.24 -0.75 4.63 4.18 3kxwA1 HIS 356 HB2 0.00 0.27 0.13 -0.04 3.26 3.63 3kxwA1 HIS 356 HB3 -0.00 0.05 0.23 -0.04 3.20 3.44 3kxwA1 HIS 356 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.94 3kxwA1 HIS 356 HE1 0.02 -0.06 0.00 -0.04 7.75 7.67 3kxwA1 ARG 357 H 0.07 -0.11 -0.57 -0.55 8.46 7.29 3kxwA1 ARG 357 HA -0.13 0.16 0.84 -0.75 4.34 4.45 3kxwA1 ARG 357 HB2 -0.19 -0.11 -0.03 -0.04 1.90 1.53 3kxwA1 ARG 357 HB3 -0.23 0.12 0.08 -0.04 1.80 1.73 3kxwA1 ARG 357 HG2 -0.03 0.04 -0.06 -0.04 1.67 1.57 3kxwA1 ARG 357 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.58 3kxwA1 ARG 357 HD2 -0.04 -0.06 -0.00 -0.04 3.22 3.08 3kxwA1 ARG 357 HD3 -0.05 0.06 -0.00 -0.04 3.22 3.18 3kxwA1 VAL 358 H -0.40 0.67 0.25 -0.55 8.24 8.21 3kxwA1 VAL 358 HA -0.50 0.09 0.59 -0.75 4.13 3.55 3kxwA1 VAL 358 HB -0.88 -0.00 0.08 -0.04 2.12 1.27 3kxwA1 VAL 358 HG13 -1.29 -0.01 -0.24 -0.04 0.97 -0.61 3kxwA1 VAL 358 HG23 -1.37 0.01 -0.24 -0.04 0.95 -0.68 3kxwA1 HIS 359 H -0.33 0.22 0.14 -0.55 8.41 7.90 3kxwA1 HIS 359 HA -0.16 0.09 0.87 -0.75 4.63 4.69 3kxwA1 HIS 359 HB2 -0.03 0.08 0.18 -0.04 3.26 3.46 3kxwA1 HIS 359 HB3 0.08 0.00 0.06 -0.04 3.20 3.31 3kxwA1 HIS 359 HD2 0.05 0.09 0.08 -0.04 6.97 7.14 3kxwA1 HIS 359 HE1 -0.10 -0.06 -0.09 -0.04 7.75 7.46 3kxwA1 PHE 360 H 0.10 0.14 0.16 -0.55 8.34 8.19 3kxwA1 PHE 360 HA -0.13 0.21 0.74 -0.75 4.62 4.68 3kxwA1 PHE 360 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.06 3kxwA1 PHE 360 HB3 -0.10 0.07 0.11 -0.04 3.06 3.10 3kxwA1 PHE 360 HD2 -0.15 0.06 -0.04 -0.04 7.28 7.11 3kxwA1 PHE 360 HE2 -0.25 0.01 -0.08 -0.04 7.38 7.02 3kxwA1 PHE 360 HZ -0.27 -0.04 -0.07 -0.04 7.32 6.90 3kxwA1 ALA 361 H 0.08 0.67 0.20 -0.55 8.40 8.81 3kxwA1 ALA 361 HA 0.05 0.09 0.72 -0.75 4.34 4.45 3kxwA1 ALA 361 HB3 0.00 0.01 -0.24 -0.04 1.41 1.14 3kxwA1 ASP 362 H 0.02 0.10 0.14 -0.55 8.40 8.11 3kxwA1 ASP 362 HA 0.00 0.12 0.51 -0.75 4.63 4.50 3kxwA1 ASP 362 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 3kxwA1 ASP 362 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 3kxwA1 ASP 363 H -0.00 0.14 0.15 -0.55 8.40 8.13 3kxwA1 ASP 363 HA -0.01 0.11 0.02 -0.75 4.63 4.00 3kxwA1 ASP 363 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.72 3kxwA1 ASP 363 HB3 -0.00 0.06 0.08 -0.04 2.70 2.80 3kxwA1 ASN 364 H 0.01 -0.16 -0.42 -0.55 8.53 7.41 3kxwA1 ASN 364 HA 0.02 0.12 0.12 -0.75 4.76 4.26 3kxwA1 ASN 364 HB2 0.02 -0.05 0.13 -0.04 2.88 2.94 3kxwA1 ASN 364 HB3 0.02 0.08 0.24 -0.04 2.79 3.10 3kxwA1 ASN 364 HD21 0.01 -0.06 -0.15 -0.04 7.03 6.79 3kxwA1 ASN 364 HD22 0.01 0.05 -0.06 -0.04 7.74 7.70 3kxwA1 SER 365 H 0.01 0.27 0.06 -0.55 8.46 8.25 3kxwA1 SER 365 HA 0.01 0.02 0.44 -0.75 4.49 4.21 3kxwA1 SER 365 HB2 0.01 -0.12 0.18 -0.04 3.95 3.98 3kxwA1 SER 365 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 3kxwA1 PRO 366 HA 0.02 0.09 0.47 -0.51 4.44 4.51 3kxwA1 PRO 366 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 3kxwA1 PRO 366 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 3kxwA1 PRO 366 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 3kxwA1 PRO 366 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 3kxwA1 PRO 366 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 3kxwA1 PRO 366 HD3 0.01 0.09 0.24 -0.04 3.65 3.96 3kxwA1 GLY 367 H 0.04 0.18 0.20 -0.55 8.43 8.30 3kxwA1 GLY 367 HA2 0.07 0.03 0.35 -0.51 4.01 3.95 3kxwA1 GLY 367 HA3 0.05 -0.02 0.31 -0.51 4.01 3.83 3kxwA1 SER 368 H 0.05 0.31 -0.76 -0.55 8.46 7.52 3kxwA1 SER 368 HA 0.06 0.11 0.46 -0.75 4.49 4.36 3kxwA1 SER 368 HB2 -0.03 0.01 -0.16 -0.04 3.95 3.73 3kxwA1 SER 368 HB3 0.01 -0.15 -0.19 -0.04 3.93 3.56 3kxwA1 TYR 369 H -0.21 0.54 0.24 -0.55 8.29 8.30 3kxwA1 TYR 369 HA -0.02 0.12 0.65 -0.75 4.56 4.56 3kxwA1 TYR 369 HB2 -0.09 -0.01 0.06 -0.04 3.06 2.98 3kxwA1 TYR 369 HB3 -0.09 0.09 -0.18 -0.04 2.98 2.76 3kxwA1 TYR 369 HD2 -0.22 0.09 -0.24 -0.04 7.15 6.74 3kxwA1 TYR 369 HE2 -0.18 0.11 -0.15 -0.04 6.85 6.59 3kxwA1 LYS 370 H 0.11 0.16 0.17 -0.55 8.42 8.31 3kxwA1 LYS 370 HA -0.04 0.37 1.05 -0.75 4.32 4.94 3kxwA1 LYS 370 HB2 0.06 -0.09 0.11 -0.04 1.87 1.91 3kxwA1 LYS 370 HB3 0.05 0.04 -0.03 -0.04 1.79 1.82 3kxwA1 LYS 370 HG2 0.00 0.02 -0.23 -0.04 1.46 1.21 3kxwA1 LYS 370 HG3 0.03 -0.00 -0.10 -0.04 1.46 1.35 3kxwA1 LYS 370 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 3kxwA1 LYS 370 HD3 0.02 -0.02 -0.14 -0.04 1.68 1.51 3kxwA1 LYS 370 HE2 0.02 0.09 -0.05 -0.04 2.99 3.01 3kxwA1 LYS 370 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.92 3kxwA1 LEU 371 H 0.03 0.59 0.40 -0.55 8.37 8.84 3kxwA1 LEU 371 HA 0.12 0.20 0.96 -0.75 4.35 4.88 3kxwA1 LEU 371 HB2 0.15 -0.09 0.05 -0.04 1.64 1.70 3kxwA1 LEU 371 HB3 0.22 0.08 0.01 -0.04 1.64 1.91 3kxwA1 LEU 371 HG 0.02 -0.04 -0.18 -0.04 1.64 1.39 3kxwA1 LEU 371 HD13 0.26 -0.00 -0.14 -0.04 0.93 1.00 3kxwA1 LEU 371 HD23 0.23 0.06 0.01 -0.04 0.89 1.16 3kxwA1 VAL 372 H 0.07 0.24 0.21 -0.55 8.24 8.21 3kxwA1 VAL 372 HA 0.12 0.17 0.87 -0.75 4.13 4.53 3kxwA1 VAL 372 HB -0.08 0.00 0.08 -0.04 2.12 2.07 3kxwA1 VAL 372 HG13 -0.29 0.08 -0.13 -0.04 0.97 0.59 3kxwA1 VAL 372 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 3kxwA1 SER 373 H -0.00 0.72 0.28 -0.55 8.46 8.91 3kxwA1 SER 373 HA -1.10 0.07 0.55 -0.75 4.49 3.25 3kxwA1 SER 373 HB2 -0.40 -0.01 -0.01 -0.04 3.95 3.49 3kxwA1 SER 373 HB3 -0.14 -0.01 0.20 -0.04 3.93 3.93 3kxwA1 SER 374 H -0.41 0.71 0.34 -0.55 8.46 8.56 3kxwA1 SER 374 HA -0.16 0.16 0.62 -0.75 4.49 4.36 3kxwA1 SER 374 HB2 -0.16 0.03 0.01 -0.04 3.95 3.79 3kxwA1 SER 374 HB3 0.01 -0.08 -0.08 -0.04 3.93 3.75 3kxwA1 GLY 375 H -0.28 -0.04 -0.25 -0.55 8.43 7.32 3kxwA1 GLY 375 HA2 -0.16 0.01 0.11 -0.51 4.01 3.45 3kxwA1 GLY 375 HA3 -0.17 0.13 0.26 -0.51 4.01 3.71 3kxwA1 ASN 376 H -0.06 0.43 -0.02 -0.55 8.53 8.34 3kxwA1 ASN 376 HA -0.04 0.26 0.74 -0.75 4.76 4.96 3kxwA1 ASN 376 HB2 0.01 0.12 0.11 -0.04 2.88 3.07 3kxwA1 ASN 376 HB3 0.00 0.07 0.09 -0.04 2.79 2.91 3kxwA1 ASN 376 HD21 -0.02 -0.07 0.03 -0.04 7.03 6.93 3kxwA1 ASN 376 HD22 -0.01 0.16 0.11 -0.04 7.74 7.96 3kxwA1 PRO 377 HA 0.06 0.02 0.57 -0.51 4.44 4.58 3kxwA1 PRO 377 HB2 0.05 -0.02 0.12 -0.04 2.28 2.39 3kxwA1 PRO 377 HB3 0.07 0.08 0.15 -0.04 2.02 2.28 3kxwA1 PRO 377 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 3kxwA1 PRO 377 HG3 0.02 -0.04 0.01 -0.04 2.03 1.98 3kxwA1 PRO 377 HD2 0.00 0.11 0.26 -0.04 3.68 4.00 3kxwA1 PRO 377 HD3 -0.02 0.12 0.14 -0.04 3.65 3.85 3kxwA1 ILE 378 H 0.08 0.60 0.55 -0.55 8.25 8.93 3kxwA1 ILE 378 HA 0.07 0.11 0.84 -0.75 4.18 4.44 3kxwA1 ILE 378 HB 0.09 0.01 -0.07 -0.04 1.89 1.89 3kxwA1 ILE 378 HG12 0.09 0.01 -0.02 -0.04 1.49 1.53 3kxwA1 ILE 378 HG13 0.08 0.10 -0.09 -0.04 1.21 1.26 3kxwA1 ILE 378 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.83 3kxwA1 ILE 378 HD13 0.14 -0.01 -0.22 -0.04 0.88 0.75 3kxwA1 GLN 379 H 0.08 0.33 0.30 -0.55 8.47 8.64 3kxwA1 GLN 379 HA 0.06 0.08 0.81 -0.75 4.36 4.57 3kxwA1 GLN 379 HB2 0.09 -0.04 0.04 -0.04 2.15 2.20 3kxwA1 GLN 379 HB3 0.07 -0.01 0.01 -0.04 2.02 2.06 3kxwA1 GLN 379 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 3kxwA1 GLN 379 HG3 0.06 0.15 0.20 -0.04 2.39 2.76 3kxwA1 GLN 379 HE21 0.01 0.26 -0.07 -0.04 6.97 7.13 3kxwA1 GLN 379 HE22 0.02 0.56 -0.04 -0.04 7.69 8.20 3kxwA1 GLU 380 H 0.08 0.28 0.23 -0.55 8.60 8.64 3kxwA1 GLU 380 HA 0.10 0.06 0.49 -0.75 4.29 4.18 3kxwA1 GLU 380 HB2 0.09 -0.00 0.12 -0.04 2.09 2.26 3kxwA1 GLU 380 HB3 0.12 0.14 0.24 -0.04 1.99 2.45 3kxwA1 GLU 380 HG2 0.23 -0.03 -0.48 -0.04 2.34 2.02 3kxwA1 GLU 380 HG3 0.14 0.00 -0.07 -0.04 2.34 2.38 3kxwA1 VAL 381 H 0.11 0.19 0.18 -0.55 8.24 8.17 3kxwA1 VAL 381 HA 0.17 0.34 1.00 -0.75 4.13 4.89 3kxwA1 VAL 381 HB 0.08 -0.04 0.08 -0.04 2.12 2.20 3kxwA1 VAL 381 HG13 0.06 -0.04 -0.30 -0.04 0.97 0.66 3kxwA1 VAL 381 HG23 0.12 0.05 -0.23 -0.04 0.95 0.85 3kxwA1 LYS 382 H 0.15 0.72 0.25 -0.55 8.42 8.98 3kxwA1 LYS 382 HA 0.03 0.15 0.79 -0.75 4.32 4.54 3kxwA1 LYS 382 HB2 -0.15 0.01 -0.06 -0.04 1.87 1.62 3kxwA1 LYS 382 HB3 -0.21 0.00 -0.15 -0.04 1.79 1.39 3kxwA1 LYS 382 HG2 0.01 0.02 -0.01 -0.04 1.46 1.45 3kxwA1 LYS 382 HG3 0.11 -0.01 -0.32 -0.04 1.46 1.19 3kxwA1 LYS 382 HD2 -0.35 0.01 -0.17 -0.04 1.69 1.15 3kxwA1 LYS 382 HD3 -0.16 -0.01 -0.10 -0.04 1.68 1.37 3kxwA1 LYS 382 HE2 0.26 0.01 -0.12 -0.04 2.99 3.09 3kxwA1 LYS 382 HE3 0.10 0.01 -0.08 -0.04 2.99 2.98 3kxwA1 ILE 383 H -0.03 0.20 0.07 -0.55 8.25 7.93 3kxwA1 ILE 383 HA -0.07 0.33 0.82 -0.75 4.18 4.51 3kxwA1 ILE 383 HB 0.01 0.02 0.13 -0.04 1.89 2.01 3kxwA1 ILE 383 HG12 0.07 -0.03 -0.16 -0.04 1.49 1.33 3kxwA1 ILE 383 HG13 0.12 -0.18 -0.04 -0.04 1.21 1.07 3kxwA1 ILE 383 HG23 0.01 0.06 -0.10 -0.04 0.93 0.86 3kxwA1 ILE 383 HD13 0.03 0.05 -0.43 -0.04 0.88 0.49 3kxwA1 ILE 384 H -0.36 0.74 0.15 -0.55 8.25 8.23 3kxwA1 ILE 384 HA -0.43 0.12 0.77 -0.75 4.18 3.88 3kxwA1 ILE 384 HB -2.01 0.00 -0.13 -0.04 1.89 -0.29 3kxwA1 ILE 384 HG12 -0.81 -0.04 -0.56 -0.04 1.49 0.04 3kxwA1 ILE 384 HG13 -1.78 0.04 -0.28 -0.04 1.21 -0.86 3kxwA1 ILE 384 HG23 -1.12 0.04 -0.45 -0.04 0.93 -0.63 3kxwA1 ILE 384 HD13 -0.50 0.04 -0.28 -0.04 0.88 0.09 3kxwA1 ASP 385 H -0.24 0.63 0.08 -0.55 8.40 8.32 3kxwA1 ASP 385 HA -0.12 0.11 0.65 -0.75 4.63 4.51 3kxwA1 ASP 385 HB2 -0.09 0.17 0.14 -0.04 2.71 2.89 3kxwA1 ASP 385 HB3 -0.10 -0.14 0.22 -0.04 2.70 2.64 3kxwA1 PRO 386 HA 0.16 0.16 0.21 -0.51 4.44 4.46 3kxwA1 PRO 386 HB2 0.08 0.06 -0.02 -0.04 2.28 2.36 3kxwA1 PRO 386 HB3 0.13 0.02 0.10 -0.04 2.02 2.24 3kxwA1 PRO 386 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 3kxwA1 PRO 386 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 3kxwA1 PRO 386 HD2 -0.06 0.07 0.24 -0.04 3.68 3.89 3kxwA1 PRO 386 HD3 -0.07 0.10 0.37 -0.04 3.65 4.01 3kxwA1 ASP 387 H 0.02 -0.05 -0.33 -0.55 8.40 7.49 3kxwA1 ASP 387 HA 0.05 0.24 0.78 -0.75 4.63 4.95 3kxwA1 ASP 387 HB2 0.04 -0.08 0.09 -0.04 2.71 2.73 3kxwA1 ASP 387 HB3 0.04 0.04 -0.00 -0.04 2.70 2.74 3kxwA1 THR 388 H 0.00 -0.03 0.01 -0.55 8.28 7.72 3kxwA1 THR 388 HA 0.01 0.19 0.57 -0.75 4.39 4.41 3kxwA1 THR 388 HB -0.01 0.05 0.10 -0.04 4.32 4.42 3kxwA1 THR 388 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 3kxwA1 LEU 389 H -0.04 0.32 -0.16 -0.55 8.37 7.94 3kxwA1 LEU 389 HA -0.18 0.15 0.20 -0.75 4.35 3.76 3kxwA1 LEU 389 HB2 0.02 0.15 0.15 -0.04 1.64 1.92 3kxwA1 LEU 389 HB3 0.04 0.02 0.24 -0.04 1.64 1.90 3kxwA1 LEU 389 HG 0.07 0.03 -0.55 -0.04 1.64 1.15 3kxwA1 LEU 389 HD13 0.14 0.03 -0.02 -0.04 0.93 1.04 3kxwA1 LEU 389 HD23 0.30 0.02 -0.11 -0.04 0.89 1.07 3kxwA1 ILE 390 H -0.10 -0.08 -0.32 -0.55 8.25 7.20 3kxwA1 ILE 390 HA -0.12 0.25 0.82 -0.75 4.18 4.38 3kxwA1 ILE 390 HB -0.07 -0.12 0.04 -0.04 1.89 1.70 3kxwA1 ILE 390 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.42 3kxwA1 ILE 390 HG13 -0.05 0.09 -0.26 -0.04 1.21 0.95 3kxwA1 ILE 390 HG23 -0.07 0.06 -0.06 -0.04 0.93 0.82 3kxwA1 ILE 390 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 3kxwA1 PRO 391 HA -0.26 0.06 0.48 -0.51 4.44 4.21 3kxwA1 PRO 391 HB2 -0.13 -0.02 -0.02 -0.04 2.28 2.08 3kxwA1 PRO 391 HB3 -0.16 0.05 0.07 -0.04 2.02 1.94 3kxwA1 PRO 391 HG2 -0.11 0.03 0.04 -0.04 2.03 1.96 3kxwA1 PRO 391 HG3 -0.18 0.04 0.03 -0.04 2.03 1.88 3kxwA1 PRO 391 HD2 -0.11 0.07 0.18 -0.04 3.68 3.79 3kxwA1 PRO 391 HD3 -0.15 0.25 0.25 -0.04 3.65 3.97 3kxwA1 CYS 392 H -0.15 0.74 0.36 -0.55 8.50 8.90 3kxwA1 CYS 392 HA -0.08 0.06 0.70 -0.75 4.58 4.50 3kxwA1 CYS 392 HB2 -0.05 -0.00 -0.03 -0.04 2.97 2.85 3kxwA1 CYS 392 HB3 -0.02 0.09 -0.09 -0.04 2.97 2.91 3kxwA1 ASP 393 H -0.06 0.07 0.11 -0.55 8.40 7.98 3kxwA1 ASP 393 HA -0.20 0.06 0.60 -0.75 4.63 4.33 3kxwA1 ASP 393 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 3kxwA1 ASP 393 HB3 -0.05 0.06 0.09 -0.04 2.70 2.77 3kxwA1 PHE 394 H -0.31 0.06 0.16 -0.55 8.34 7.70 3kxwA1 PHE 394 HA 0.09 0.08 0.69 -0.75 4.62 4.73 3kxwA1 PHE 394 HB2 0.03 -0.02 0.11 -0.04 3.15 3.22 3kxwA1 PHE 394 HB3 0.07 0.03 0.15 -0.04 3.06 3.27 3kxwA1 PHE 394 HD2 0.02 0.02 0.05 -0.04 7.28 7.32 3kxwA1 PHE 394 HE2 0.01 0.04 0.02 -0.04 7.38 7.40 3kxwA1 PHE 394 HZ 0.01 0.05 0.02 -0.04 7.32 7.35 3kxwA1 ASP 395 H 0.38 0.53 0.27 -0.55 8.40 9.04 3kxwA1 ASP 395 HA 0.05 -0.01 0.26 -0.75 4.63 4.17 3kxwA1 ASP 395 HB2 0.13 0.20 0.06 -0.04 2.71 3.07 3kxwA1 ASP 395 HB3 0.04 -0.03 0.24 -0.04 2.70 2.91 3kxwA1 GLN 396 H 0.13 0.29 -0.30 -0.55 8.47 8.04 3kxwA1 GLN 396 HA -0.07 0.11 0.91 -0.75 4.36 4.55 3kxwA1 GLN 396 HB2 -0.01 -0.03 -0.14 -0.04 2.15 1.93 3kxwA1 GLN 396 HB3 0.01 0.15 0.03 -0.04 2.02 2.17 3kxwA1 GLN 396 HG2 -0.00 0.07 -0.28 -0.04 2.40 2.14 3kxwA1 GLN 396 HG3 0.01 0.08 -0.13 -0.04 2.39 2.31 3kxwA1 GLN 396 HE21 0.01 -0.05 0.02 -0.04 6.97 6.90 3kxwA1 GLN 396 HE22 0.05 0.16 -0.01 -0.04 7.69 7.84 3kxwA1 VAL 397 H -0.02 0.71 0.21 -0.55 8.24 8.60 3kxwA1 VAL 397 HA 0.12 0.21 0.39 -0.75 4.13 4.10 3kxwA1 VAL 397 HB 0.01 0.04 0.09 -0.04 2.12 2.22 3kxwA1 VAL 397 HG13 0.06 -0.03 -0.21 -0.04 0.97 0.75 3kxwA1 VAL 397 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 3kxwA1 GLY 398 H 0.03 0.57 0.36 -0.55 8.43 8.85 3kxwA1 GLY 398 HA2 -0.11 0.07 0.53 -0.51 4.01 3.99 3kxwA1 GLY 398 HA3 -0.09 -0.01 0.07 -0.51 4.01 3.47 3kxwA1 GLU 399 H -0.06 0.62 0.26 -0.55 8.60 8.87 3kxwA1 GLU 399 HA 0.09 0.23 0.78 -0.75 4.29 4.63 3kxwA1 GLU 399 HB2 0.16 -0.08 0.10 -0.04 2.09 2.23 3kxwA1 GLU 399 HB3 0.30 0.08 0.07 -0.04 1.99 2.39 3kxwA1 GLU 399 HG2 0.40 0.15 -0.16 -0.04 2.34 2.69 3kxwA1 GLU 399 HG3 0.18 -0.00 0.03 -0.04 2.34 2.51 3kxwA1 ILE 400 H 0.14 0.57 0.29 -0.55 8.25 8.71 3kxwA1 ILE 400 HA 0.11 0.17 0.63 -0.75 4.18 4.34 3kxwA1 ILE 400 HB 0.12 -0.11 0.11 -0.04 1.89 1.96 3kxwA1 ILE 400 HG12 -0.05 0.01 -0.25 -0.04 1.49 1.17 3kxwA1 ILE 400 HG13 0.01 0.02 -0.25 -0.04 1.21 0.95 3kxwA1 ILE 400 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 3kxwA1 ILE 400 HD13 -0.28 -0.02 -0.30 -0.04 0.88 0.24 3kxwA1 TRP 401 H 0.27 0.82 0.40 -0.55 7.97 8.91 3kxwA1 TRP 401 HA 0.04 0.34 1.02 -0.75 4.62 5.26 3kxwA1 TRP 401 HB2 -0.17 -0.02 0.02 -0.04 3.23 3.02 3kxwA1 TRP 401 HB3 -0.09 0.01 -0.15 -0.04 3.23 2.97 3kxwA1 TRP 401 HD1 -0.02 -0.13 -0.95 -0.04 7.22 6.08 3kxwA1 TRP 401 HE1 -0.04 -0.06 -0.14 -0.04 10.20 9.91 3kxwA1 TRP 401 HE3 -0.54 0.02 -0.30 -0.04 7.59 6.73 3kxwA1 TRP 401 HZ2 -0.04 0.03 -0.12 -0.04 7.44 7.26 3kxwA1 TRP 401 HZ3 -0.02 -0.03 -0.72 -0.04 7.13 6.32 3kxwA1 TRP 401 HH2 -0.02 0.15 -0.16 -0.04 7.19 7.11 3kxwA1 VAL 402 H 0.19 0.53 0.30 -0.55 8.24 8.71 3kxwA1 VAL 402 HA 0.24 0.40 1.06 -0.75 4.13 5.07 3kxwA1 VAL 402 HB 0.08 -0.05 0.02 -0.04 2.12 2.13 3kxwA1 VAL 402 HG13 0.10 0.01 -0.17 -0.04 0.97 0.86 3kxwA1 VAL 402 HG23 0.18 -0.01 -0.32 -0.04 0.95 0.77 3kxwA1 GLN 403 H 0.17 0.65 0.26 -0.55 8.47 9.00 3kxwA1 GLN 403 HA 0.01 0.12 0.72 -0.75 4.36 4.45 3kxwA1 GLN 403 HB2 -0.37 0.15 0.02 -0.04 2.15 1.90 3kxwA1 GLN 403 HB3 0.02 -0.06 0.02 -0.04 2.02 1.95 3kxwA1 GLN 403 HG2 -0.04 -0.09 -0.27 -0.04 2.40 1.96 3kxwA1 GLN 403 HG3 -0.11 0.04 0.08 -0.04 2.39 2.35 3kxwA1 GLN 403 HE21 -0.12 -0.00 -0.05 -0.04 6.97 6.76 3kxwA1 GLN 403 HE22 -0.05 -0.05 -0.07 -0.04 7.69 7.49 3kxwA1 SER 404 H 0.01 0.40 0.27 -0.55 8.46 8.59 3kxwA1 SER 404 HA 0.02 0.09 0.28 -0.75 4.49 4.13 3kxwA1 SER 404 HB2 0.03 0.04 0.31 -0.04 3.95 4.29 3kxwA1 SER 404 HB3 0.04 0.20 0.27 -0.04 3.93 4.41 3kxwA1 ASN 405 H 0.01 0.21 0.17 -0.55 8.53 8.37 3kxwA1 ASN 405 HA 0.04 0.14 0.49 -0.75 4.76 4.68 3kxwA1 ASN 405 HB2 -0.03 0.02 0.10 -0.04 2.88 2.93 3kxwA1 ASN 405 HB3 -0.11 0.05 0.06 -0.04 2.79 2.76 3kxwA1 ASN 405 HD21 0.12 -0.01 0.02 -0.04 7.03 7.13 3kxwA1 ASN 405 HD22 0.08 0.05 0.03 -0.04 7.74 7.86 3kxwA1 SER 406 H -0.01 -0.03 -0.47 -0.55 8.46 7.41 3kxwA1 SER 406 HA -0.04 0.18 0.72 -0.75 4.49 4.59 3kxwA1 SER 406 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 3kxwA1 SER 406 HB3 -0.01 0.16 0.00 -0.04 3.93 4.04 3kxwA1 VAL 407 H 0.01 0.34 -0.22 -0.55 8.24 7.83 3kxwA1 VAL 407 HA 0.05 0.03 0.62 -0.75 4.13 4.08 3kxwA1 VAL 407 HB 0.03 0.08 0.21 -0.04 2.12 2.40 3kxwA1 VAL 407 HG13 0.15 0.06 -0.08 -0.04 0.97 1.06 3kxwA1 VAL 407 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.86 3kxwA1 ALA 408 H 0.12 0.58 0.35 -0.55 8.40 8.91 3kxwA1 ALA 408 HA -0.08 -0.00 0.34 -0.75 4.34 3.84 3kxwA1 ALA 408 HB3 -0.05 -0.01 0.22 -0.04 1.41 1.53 3kxwA1 LYS 409 H -0.23 0.13 0.25 -0.55 8.42 8.01 3kxwA1 LYS 409 HA -0.27 0.16 0.44 -0.75 4.32 3.89 3kxwA1 LYS 409 HB2 -0.13 -0.01 0.12 -0.04 1.87 1.81 3kxwA1 LYS 409 HB3 -0.16 0.04 0.12 -0.04 1.79 1.75 3kxwA1 LYS 409 HG2 -0.09 0.01 0.02 -0.04 1.46 1.36 3kxwA1 LYS 409 HG3 -0.17 -0.01 -0.11 -0.04 1.46 1.12 3kxwA1 LYS 409 HD2 -0.18 0.03 0.20 -0.04 1.69 1.69 3kxwA1 LYS 409 HD3 -0.11 0.00 0.08 -0.04 1.68 1.60 3kxwA1 LYS 409 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 3kxwA1 LYS 409 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.84 3kxwA1 GLY 410 H -0.77 0.13 -0.01 -0.55 8.43 7.24 3kxwA1 GLY 410 HA2 -1.60 0.02 0.25 -0.51 4.01 2.17 3kxwA1 GLY 410 HA3 -0.53 0.17 0.73 -0.51 4.01 3.88 3kxwA1 TYR 411 H -0.12 0.14 0.12 -0.55 8.29 7.87 3kxwA1 TYR 411 HA 0.00 0.32 0.81 -0.75 4.56 4.93 3kxwA1 TYR 411 HB2 0.04 -0.03 0.05 -0.04 3.06 3.07 3kxwA1 TYR 411 HB3 0.06 0.07 -0.06 -0.04 2.98 3.00 3kxwA1 TYR 411 HD2 0.10 -0.01 -0.34 -0.04 7.15 6.85 3kxwA1 TYR 411 HE2 0.12 0.05 -0.13 -0.04 6.85 6.85 3kxwA1 TRP 412 H 0.27 0.73 0.25 -0.55 7.97 8.67 3kxwA1 TRP 412 HA -0.02 -0.05 0.27 -0.75 4.62 4.06 3kxwA1 TRP 412 HB2 -0.04 0.06 0.10 -0.04 3.23 3.30 3kxwA1 TRP 412 HB3 0.02 -0.02 0.11 -0.04 3.23 3.30 3kxwA1 TRP 412 HD1 0.07 0.07 -0.33 -0.04 7.22 6.99 3kxwA1 TRP 412 HE1 0.03 0.13 -0.00 -0.04 10.20 10.32 3kxwA1 TRP 412 HE3 -0.05 -0.03 -0.08 -0.04 7.59 7.39 3kxwA1 TRP 412 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 3kxwA1 TRP 412 HZ3 -0.04 -0.05 -0.04 -0.04 7.13 6.96 3kxwA1 TRP 412 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 3kxwA1 ASN 413 H -0.65 0.08 0.19 -0.55 8.53 7.61 3kxwA1 ASN 413 HA -0.34 -0.07 0.37 -0.75 4.76 3.96 3kxwA1 ASN 413 HB2 -0.53 0.02 -0.12 -0.04 2.88 2.21 3kxwA1 ASN 413 HB3 0.03 0.21 -0.07 -0.04 2.79 2.93 3kxwA1 ASN 413 HD21 0.01 -0.10 0.10 -0.04 7.03 7.00 3kxwA1 ASN 413 HD22 0.09 0.15 0.12 -0.04 7.74 8.06 3kxwA1 GLN 414 H -0.05 0.37 -0.34 -0.55 8.47 7.91 3kxwA1 GLN 414 HA -0.02 0.17 0.77 -0.75 4.36 4.52 3kxwA1 GLN 414 HB2 0.13 -0.03 -0.01 -0.04 2.15 2.20 3kxwA1 GLN 414 HB3 0.03 -0.21 0.09 -0.04 2.02 1.89 3kxwA1 GLN 414 HG2 0.01 0.09 -0.00 -0.04 2.40 2.45 3kxwA1 GLN 414 HG3 0.09 0.28 -0.31 -0.04 2.39 2.40 3kxwA1 GLN 414 HE21 0.04 0.28 -0.35 -0.04 6.97 6.90 3kxwA1 GLN 414 HE22 0.12 0.05 -0.05 -0.04 7.69 7.78 3kxwA1 PRO 415 HA -0.03 0.12 0.33 -0.51 4.44 4.35 3kxwA1 PRO 415 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 3kxwA1 PRO 415 HB3 -0.06 0.07 0.09 -0.04 2.02 2.08 3kxwA1 PRO 415 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 3kxwA1 PRO 415 HG3 -0.08 0.09 0.03 -0.04 2.03 2.03 3kxwA1 PRO 415 HD2 -0.04 0.08 0.12 -0.04 3.68 3.80 3kxwA1 PRO 415 HD3 -0.07 0.29 -0.35 -0.04 3.65 3.47 3kxwA1 GLU 416 H -0.01 0.19 -0.04 -0.55 8.60 8.19 3kxwA1 GLU 416 HA 0.03 0.11 0.44 -0.75 4.29 4.11 3kxwA1 GLU 416 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 3kxwA1 GLU 416 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 3kxwA1 GLU 416 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 3kxwA1 GLU 416 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 3kxwA1 GLU 417 H 0.03 0.13 -0.18 -0.55 8.60 8.03 3kxwA1 GLU 417 HA 0.08 0.05 0.49 -0.75 4.29 4.16 3kxwA1 GLU 417 HB2 0.06 0.07 0.07 -0.04 2.09 2.25 3kxwA1 GLU 417 HB3 0.06 0.03 -0.03 -0.04 1.99 2.01 3kxwA1 GLU 417 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.17 3kxwA1 GLU 417 HG3 -0.11 0.13 0.01 -0.04 2.34 2.33 3kxwA1 THR 418 H 0.17 0.42 -0.30 -0.55 8.28 8.01 3kxwA1 THR 418 HA 0.32 -0.00 0.44 -0.75 4.39 4.39 3kxwA1 THR 418 HB 0.02 0.12 0.21 -0.04 4.32 4.63 3kxwA1 THR 418 HG23 -0.15 0.01 -0.02 -0.04 1.22 1.01 3kxwA1 ARG 419 H 0.08 0.49 -0.03 -0.55 8.46 8.45 3kxwA1 ARG 419 HA 0.05 0.06 0.48 -0.75 4.34 4.18 3kxwA1 ARG 419 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 3kxwA1 ARG 419 HB3 0.05 0.06 0.20 -0.04 1.80 2.07 3kxwA1 ARG 419 HG2 0.05 0.02 -0.31 -0.04 1.67 1.39 3kxwA1 ARG 419 HG3 0.02 -0.00 -0.03 -0.04 1.67 1.61 3kxwA1 ARG 419 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 3kxwA1 ARG 419 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 3kxwA1 HIS 420 H 0.19 0.43 -0.25 -0.55 8.41 8.24 3kxwA1 HIS 420 HA 0.01 -0.00 0.41 -0.75 4.63 4.30 3kxwA1 HIS 420 HB2 0.03 0.02 0.14 -0.04 3.26 3.41 3kxwA1 HIS 420 HB3 0.07 0.20 0.17 -0.04 3.20 3.59 3kxwA1 HIS 420 HD2 0.02 0.04 -0.12 -0.04 6.97 6.86 3kxwA1 HIS 420 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 3kxwA1 ALA 421 H 0.13 0.25 -0.39 -0.55 8.40 7.84 3kxwA1 ALA 421 HA -0.21 0.18 0.99 -0.75 4.34 4.55 3kxwA1 ALA 421 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.30 3kxwA1 PHE 422 H 0.12 0.61 0.16 -0.55 8.34 8.68 3kxwA1 PHE 422 HA -0.15 0.11 0.87 -0.75 4.62 4.70 3kxwA1 PHE 422 HB2 -0.13 0.12 0.09 -0.04 3.15 3.19 3kxwA1 PHE 422 HB3 -0.12 0.03 0.11 -0.04 3.06 3.03 3kxwA1 PHE 422 HD2 -0.21 0.07 0.04 -0.04 7.28 7.14 3kxwA1 PHE 422 HE2 -0.89 0.04 -0.07 -0.04 7.38 6.42 3kxwA1 PHE 422 HZ -0.39 -0.05 -0.05 -0.04 7.32 6.78 3kxwA1 ALA 423 H -0.08 0.18 -0.27 -0.55 8.40 7.68 3kxwA1 ALA 423 HA -0.02 0.21 0.96 -0.75 4.34 4.74 3kxwA1 ALA 423 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 3kxwA1 GLY 424 H -0.27 0.58 -0.07 -0.55 8.43 8.11 3kxwA1 GLY 424 HA2 -0.37 0.03 0.42 -0.51 4.01 3.58 3kxwA1 GLY 424 HA3 -1.05 -0.01 0.21 -0.51 4.01 2.66 3kxwA1 LYS 425 H 0.21 0.19 0.18 -0.55 8.42 8.45 3kxwA1 LYS 425 HA 0.35 0.28 0.92 -0.75 4.32 5.11 3kxwA1 LYS 425 HB2 0.13 -0.07 0.05 -0.04 1.87 1.94 3kxwA1 LYS 425 HB3 0.14 0.01 -0.10 -0.04 1.79 1.81 3kxwA1 LYS 425 HG2 0.08 0.09 -0.38 -0.04 1.46 1.21 3kxwA1 LYS 425 HG3 0.07 -0.09 -0.06 -0.04 1.46 1.34 3kxwA1 LYS 425 HD2 0.17 0.32 0.19 -0.04 1.69 2.33 3kxwA1 LYS 425 HD3 0.07 -0.11 -0.08 -0.04 1.68 1.52 3kxwA1 LYS 425 HE2 0.07 -0.13 -0.01 -0.04 2.99 2.88 3kxwA1 LYS 425 HE3 0.12 -0.04 -0.05 -0.04 2.99 2.97 3kxwA1 ILE 426 H 0.28 0.24 0.02 -0.55 8.25 8.23 3kxwA1 ILE 426 HA -0.01 0.15 0.52 -0.75 4.18 4.08 3kxwA1 ILE 426 HB 0.07 -0.04 0.03 -0.04 1.89 1.91 3kxwA1 ILE 426 HG12 -0.41 -0.01 -0.18 -0.04 1.49 0.85 3kxwA1 ILE 426 HG13 0.13 0.01 -0.15 -0.04 1.21 1.15 3kxwA1 ILE 426 HG23 -0.11 0.06 -0.09 -0.04 0.93 0.75 3kxwA1 ILE 426 HD13 -0.20 -0.01 -0.12 -0.04 0.88 0.51 3kxwA1 LYS 427 H -0.02 0.44 0.25 -0.55 8.42 8.53 3kxwA1 LYS 427 HA 0.03 -0.04 0.40 -0.75 4.32 3.96 3kxwA1 LYS 427 HB2 -0.00 0.15 0.11 -0.04 1.87 2.08 3kxwA1 LYS 427 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 3kxwA1 LYS 427 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 3kxwA1 LYS 427 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3kxwA1 LYS 427 HD2 -0.01 0.16 0.02 -0.04 1.69 1.82 3kxwA1 LYS 427 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.51 3kxwA1 LYS 427 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3kxwA1 LYS 427 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3kxwA1 ASP 428 H 0.03 0.11 0.19 -0.55 8.40 8.18 3kxwA1 ASP 428 HA 0.02 -0.01 0.33 -0.75 4.63 4.22 3kxwA1 ASP 428 HB2 -0.00 0.21 -0.13 -0.04 2.71 2.75 3kxwA1 ASP 428 HB3 0.00 -0.04 0.19 -0.04 2.70 2.81 3kxwA1 ASP 429 H 0.04 0.49 -0.27 -0.55 8.40 8.12 3kxwA1 ASP 429 HA 0.03 0.14 0.52 -0.75 4.63 4.57 3kxwA1 ASP 429 HB2 0.06 -0.02 -0.10 -0.04 2.71 2.60 3kxwA1 ASP 429 HB3 0.10 0.08 0.02 -0.04 2.70 2.86 3kxwA1 ALA 433 HA -0.03 -0.07 0.22 -0.75 4.34 3.71 3kxwA1 ALA 433 HB3 -0.06 -0.02 0.01 -0.04 1.41 1.29 3kxwA1 ILE 434 H -0.16 0.10 0.13 -0.55 8.25 7.77 3kxwA1 ILE 434 HA 0.07 0.38 0.97 -0.75 4.18 4.84 3kxwA1 ILE 434 HB -0.02 0.09 0.04 -0.04 1.89 1.96 3kxwA1 ILE 434 HG12 -0.05 0.07 -0.14 -0.04 1.49 1.33 3kxwA1 ILE 434 HG13 -0.03 -0.01 0.01 -0.04 1.21 1.13 3kxwA1 ILE 434 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3kxwA1 ILE 434 HD13 -0.10 -0.03 0.14 -0.04 0.88 0.85 3kxwA1 TYR 435 H 0.05 0.42 0.16 -0.55 8.29 8.37 3kxwA1 TYR 435 HA 0.00 0.25 0.99 -0.75 4.56 5.05 3kxwA1 TYR 435 HB2 -0.15 -0.04 -0.15 -0.04 3.06 2.67 3kxwA1 TYR 435 HB3 0.03 -0.04 -0.18 -0.04 2.98 2.75 3kxwA1 TYR 435 HD2 0.24 0.09 -0.45 -0.04 7.15 7.00 3kxwA1 TYR 435 HE2 0.15 0.01 -0.26 -0.04 6.85 6.70 3kxwA1 LEU 436 H 0.02 0.67 0.36 -0.55 8.37 8.87 3kxwA1 LEU 436 HA -0.32 0.27 0.96 -0.75 4.35 4.51 3kxwA1 LEU 436 HB2 -0.14 0.07 0.09 -0.04 1.64 1.62 3kxwA1 LEU 436 HB3 -0.04 -0.03 0.20 -0.04 1.64 1.72 3kxwA1 LEU 436 HG -0.17 -0.09 -0.49 -0.04 1.64 0.85 3kxwA1 LEU 436 HD13 -0.69 0.06 -0.12 -0.04 0.93 0.14 3kxwA1 LEU 436 HD23 -0.07 -0.01 -0.28 -0.04 0.89 0.49 3kxwA1 ARG 437 H -0.46 0.94 0.37 -0.55 8.46 8.76 3kxwA1 ARG 437 HA -0.59 0.08 0.87 -0.75 4.34 3.94 3kxwA1 ARG 437 HB2 -0.38 0.13 0.32 -0.04 1.90 1.92 3kxwA1 ARG 437 HB3 -0.30 -0.12 0.08 -0.04 1.80 1.42 3kxwA1 ARG 437 HG2 -2.15 -0.05 -0.09 -0.04 1.67 -0.66 3kxwA1 ARG 437 HG3 -0.94 0.05 -0.04 -0.04 1.67 0.70 3kxwA1 ARG 437 HD2 -0.53 -0.05 -0.02 -0.04 3.22 2.57 3kxwA1 ARG 437 HD3 -0.36 0.19 0.04 -0.04 3.22 3.04 3kxwA1 THR 438 H 0.02 0.52 0.27 -0.55 8.28 8.54 3kxwA1 THR 438 HA -0.03 0.14 0.26 -0.75 4.39 4.00 3kxwA1 THR 438 HB 0.16 -0.04 0.05 -0.04 4.32 4.45 3kxwA1 THR 438 HG23 0.13 0.06 -0.09 -0.04 1.22 1.27 3kxwA1 GLY 439 H 0.06 0.12 -0.14 -0.55 8.43 7.93 3kxwA1 GLY 439 HA2 0.08 -0.00 0.34 -0.51 4.01 3.92 3kxwA1 GLY 439 HA3 0.07 0.17 0.71 -0.51 4.01 4.46 3kxwA1 ASP 440 H 0.13 0.05 -0.31 -0.55 8.40 7.72 3kxwA1 ASP 440 HA 0.11 0.16 0.90 -0.75 4.63 5.05 3kxwA1 ASP 440 HB2 0.17 -0.06 0.05 -0.04 2.71 2.83 3kxwA1 ASP 440 HB3 0.10 0.07 0.02 -0.04 2.70 2.85 3kxwA1 LEU 441 H 0.08 0.77 0.29 -0.55 8.37 8.96 3kxwA1 LEU 441 HA 0.06 0.32 0.94 -0.75 4.35 4.92 3kxwA1 LEU 441 HB2 0.08 -0.08 -0.20 -0.04 1.64 1.40 3kxwA1 LEU 441 HB3 0.06 0.04 -0.13 -0.04 1.64 1.58 3kxwA1 LEU 441 HG 0.07 -0.11 -0.49 -0.04 1.64 1.07 3kxwA1 LEU 441 HD13 0.06 0.02 -0.25 -0.04 0.93 0.71 3kxwA1 LEU 441 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 3kxwA1 GLY 442 H 0.06 0.70 0.33 -0.55 8.43 8.98 3kxwA1 GLY 442 HA2 0.12 0.01 0.41 -0.51 4.01 4.05 3kxwA1 GLY 442 HA3 -0.03 0.06 0.50 -0.51 4.01 4.04 3kxwA1 PHE 443 H -0.21 0.57 0.29 -0.55 8.34 8.44 3kxwA1 PHE 443 HA 0.05 0.20 0.72 -0.75 4.62 4.84 3kxwA1 PHE 443 HB2 0.08 -0.08 -0.08 -0.04 3.15 3.03 3kxwA1 PHE 443 HB3 0.03 0.05 -0.54 -0.04 3.06 2.56 3kxwA1 PHE 443 HD2 0.07 -0.01 -0.35 -0.04 7.28 6.95 3kxwA1 PHE 443 HE2 -0.14 0.02 -0.18 -0.04 7.38 7.03 3kxwA1 PHE 443 HZ -0.32 0.00 -0.17 -0.04 7.32 6.79 3kxwA1 LEU 444 H 0.28 0.21 0.18 -0.55 8.37 8.49 3kxwA1 LEU 444 HA 0.07 0.39 0.87 -0.75 4.35 4.92 3kxwA1 LEU 444 HB2 0.26 -0.01 0.12 -0.04 1.64 1.96 3kxwA1 LEU 444 HB3 -0.07 -0.08 -0.07 -0.04 1.64 1.39 3kxwA1 LEU 444 HG 0.07 -0.06 -0.26 -0.04 1.64 1.35 3kxwA1 LEU 444 HD13 0.13 0.03 -0.09 -0.04 0.93 0.96 3kxwA1 LEU 444 HD23 -0.01 0.03 -0.34 -0.04 0.89 0.53 3kxwA1 HIS 445 H 0.20 0.77 0.21 -0.55 8.41 9.04 3kxwA1 HIS 445 HA 0.04 0.05 0.78 -0.75 4.63 4.75 3kxwA1 HIS 445 HB2 0.37 -0.01 -0.17 -0.04 3.26 3.41 3kxwA1 HIS 445 HB3 0.16 0.07 0.03 -0.04 3.20 3.42 3kxwA1 HIS 445 HD2 0.02 0.04 -0.18 -0.04 6.97 6.80 3kxwA1 HIS 445 HE1 -0.29 -0.00 -0.03 -0.04 7.75 7.39 3kxwA1 GLU 446 H -0.45 0.15 0.09 -0.55 8.60 7.84 3kxwA1 GLU 446 HA -0.28 0.03 0.32 -0.75 4.29 3.62 3kxwA1 GLU 446 HB2 -0.08 0.15 0.01 -0.04 2.09 2.13 3kxwA1 GLU 446 HB3 -0.13 0.04 0.15 -0.04 1.99 2.02 3kxwA1 GLU 446 HG2 -0.37 -0.00 0.05 -0.04 2.34 1.98 3kxwA1 GLU 446 HG3 -1.05 -0.10 -0.20 -0.04 2.34 0.95 3kxwA1 ASN 447 H -0.35 -0.02 -0.24 -0.55 8.53 7.37 3kxwA1 ASN 447 HA -0.16 -0.02 0.21 -0.75 4.76 4.03 3kxwA1 ASN 447 HB2 -0.12 -0.09 -0.11 -0.04 2.88 2.53 3kxwA1 ASN 447 HB3 -0.07 0.17 0.06 -0.04 2.79 2.91 3kxwA1 ASN 447 HD21 0.00 0.08 0.09 -0.04 7.03 7.16 3kxwA1 ASN 447 HD22 -0.02 0.01 0.07 -0.04 7.74 7.76 3kxwA1 GLU 448 H -0.00 0.23 -0.46 -0.55 8.60 7.82 3kxwA1 GLU 448 HA -0.08 0.39 0.71 -0.75 4.29 4.54 3kxwA1 GLU 448 HB2 0.08 0.04 -0.02 -0.04 2.09 2.15 3kxwA1 GLU 448 HB3 -0.21 -0.13 -0.04 -0.04 1.99 1.57 3kxwA1 GLU 448 HG2 -0.06 0.13 -0.22 -0.04 2.34 2.15 3kxwA1 GLU 448 HG3 -0.01 0.18 -0.33 -0.04 2.34 2.13 3kxwA1 LEU 449 H -0.20 0.65 0.13 -0.55 8.37 8.41 3kxwA1 LEU 449 HA -0.14 0.16 0.61 -0.75 4.35 4.23 3kxwA1 LEU 449 HB2 -0.10 0.03 -0.15 -0.04 1.64 1.39 3kxwA1 LEU 449 HB3 -0.17 0.05 -0.06 -0.04 1.64 1.42 3kxwA1 LEU 449 HG -0.29 -0.07 -0.55 -0.04 1.64 0.69 3kxwA1 LEU 449 HD13 -0.14 0.03 -0.29 -0.04 0.93 0.49 3kxwA1 LEU 449 HD23 -0.41 0.00 -0.22 -0.04 0.89 0.22 3kxwA1 TYR 450 H -0.30 0.73 0.30 -0.55 8.29 8.47 3kxwA1 TYR 450 HA -0.26 0.18 0.86 -0.75 4.56 4.58 3kxwA1 TYR 450 HB2 -1.99 -0.03 0.09 -0.04 3.06 1.10 3kxwA1 TYR 450 HB3 -0.55 0.04 -0.09 -0.04 2.98 2.34 3kxwA1 TYR 450 HD2 -0.24 0.07 -0.30 -0.04 7.15 6.64 3kxwA1 TYR 450 HE2 0.02 0.07 -0.26 -0.04 6.85 6.64 3kxwA1 VAL 451 H -0.14 0.22 0.10 -0.55 8.24 7.86 3kxwA1 VAL 451 HA -0.09 0.10 0.79 -0.75 4.13 4.18 3kxwA1 VAL 451 HB -0.01 -0.00 0.14 -0.04 2.12 2.20 3kxwA1 VAL 451 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 3kxwA1 VAL 451 HG23 -0.30 0.00 -0.07 -0.04 0.95 0.54 3kxwA1 THR 452 H 0.07 0.67 0.39 -0.55 8.28 8.86 3kxwA1 THR 452 HA 0.15 0.23 0.95 -0.75 4.39 4.97 3kxwA1 THR 452 HB 0.17 -0.01 -0.04 -0.04 4.32 4.40 3kxwA1 THR 452 HG23 0.32 0.01 -0.22 -0.04 1.22 1.30 3kxwA1 GLY 453 H 0.09 0.35 0.24 -0.55 8.43 8.57 3kxwA1 GLY 453 HA2 0.14 0.04 0.32 -0.51 4.01 3.99 3kxwA1 GLY 453 HA3 0.14 0.13 0.51 -0.51 4.01 4.27 3kxwA1 ARG 454 H 0.10 0.19 0.16 -0.55 8.46 8.35 3kxwA1 ARG 454 HA 0.09 0.19 1.01 -0.75 4.34 4.87 3kxwA1 ARG 454 HB2 0.04 0.07 0.08 -0.04 1.90 2.06 3kxwA1 ARG 454 HB3 0.06 -0.02 0.12 -0.04 1.80 1.93 3kxwA1 ARG 454 HG2 0.08 -0.10 -0.14 -0.04 1.67 1.48 3kxwA1 ARG 454 HG3 0.05 -0.02 0.01 -0.04 1.67 1.68 3kxwA1 ARG 454 HD2 0.10 0.03 -0.04 -0.04 3.22 3.27 3kxwA1 ARG 454 HD3 0.10 0.01 -0.03 -0.04 3.22 3.26 3kxwA1 ILE 455 H 0.08 0.66 0.22 -0.55 8.25 8.66 3kxwA1 ILE 455 HA 0.07 0.04 0.41 -0.75 4.18 3.95 3kxwA1 ILE 455 HB 0.08 0.01 0.15 -0.04 1.89 2.08 3kxwA1 ILE 455 HG12 0.06 -0.02 -0.07 -0.04 1.49 1.42 3kxwA1 ILE 455 HG13 0.08 0.05 -0.20 -0.04 1.21 1.10 3kxwA1 ILE 455 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 3kxwA1 ILE 455 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 3kxwA1 LYS 456 H 0.06 0.11 -0.09 -0.55 8.42 7.95 3kxwA1 LYS 456 HA 0.05 0.10 0.63 -0.75 4.32 4.35 3kxwA1 LYS 456 HB2 0.05 0.01 0.06 -0.04 1.87 1.94 3kxwA1 LYS 456 HB3 0.04 0.01 -0.06 -0.04 1.79 1.74 3kxwA1 LYS 456 HG2 0.06 0.02 -0.08 -0.04 1.46 1.42 3kxwA1 LYS 456 HG3 0.06 0.03 0.00 -0.04 1.46 1.51 3kxwA1 LYS 456 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 3kxwA1 LYS 456 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3kxwA1 LYS 456 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3kxwA1 LYS 456 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 3kxwA1 ASP 457 H 0.05 0.15 0.16 -0.55 8.40 8.21 3kxwA1 ASP 457 HA 0.05 0.10 0.43 -0.75 4.63 4.46 3kxwA1 ASP 457 HB2 0.07 0.14 0.18 -0.04 2.71 3.06 3kxwA1 ASP 457 HB3 0.05 -0.07 0.17 -0.04 2.70 2.81 3kxwA1 LEU 458 H -0.26 0.20 0.21 -0.55 8.37 7.97 3kxwA1 LEU 458 HA -0.04 0.13 0.31 -0.75 4.35 4.00 3kxwA1 LEU 458 HB2 -0.55 0.09 0.14 -0.04 1.64 1.28 3kxwA1 LEU 458 HB3 -1.36 -0.03 0.08 -0.04 1.64 0.29 3kxwA1 LEU 458 HG -0.17 -0.07 -0.12 -0.04 1.64 1.25 3kxwA1 LEU 458 HD13 0.20 0.02 0.04 -0.04 0.93 1.15 3kxwA1 LEU 458 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 3kxwA1 ILE 459 H -0.02 0.09 -0.16 -0.55 8.25 7.61 3kxwA1 ILE 459 HA 0.04 0.09 0.53 -0.75 4.18 4.08 3kxwA1 ILE 459 HB 0.10 -0.04 0.05 -0.04 1.89 1.96 3kxwA1 ILE 459 HG12 0.10 0.12 0.02 -0.04 1.49 1.70 3kxwA1 ILE 459 HG13 0.16 -0.11 -0.07 -0.04 1.21 1.15 3kxwA1 ILE 459 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 3kxwA1 ILE 459 HD13 0.16 -0.00 -0.01 -0.04 0.88 0.98 3kxwA1 ILE 460 H 0.05 0.12 -0.31 -0.55 8.25 7.56 3kxwA1 ILE 460 HA 0.04 0.06 0.44 -0.75 4.18 3.97 3kxwA1 ILE 460 HB 0.03 0.18 0.11 -0.04 1.89 2.17 3kxwA1 ILE 460 HG12 0.05 -0.11 0.05 -0.04 1.49 1.44 3kxwA1 ILE 460 HG13 0.04 0.03 0.05 -0.04 1.21 1.29 3kxwA1 ILE 460 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 3kxwA1 ILE 460 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 3kxwA1 ILE 461 H 0.05 0.42 -0.15 -0.55 8.25 8.02 3kxwA1 ILE 461 HA -0.02 0.05 0.43 -0.75 4.18 3.90 3kxwA1 ILE 461 HB 0.12 0.05 0.13 -0.04 1.89 2.15 3kxwA1 ILE 461 HG12 0.03 0.11 -0.20 -0.04 1.49 1.39 3kxwA1 ILE 461 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 3kxwA1 ILE 461 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 3kxwA1 ILE 461 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 3kxwA1 TYR 462 H 0.36 0.63 -0.06 -0.55 8.29 8.66 3kxwA1 TYR 462 HA 0.12 0.05 0.46 -0.75 4.56 4.43 3kxwA1 TYR 462 HB2 0.09 0.08 0.18 -0.04 3.06 3.37 3kxwA1 TYR 462 HB3 0.15 -0.07 -0.01 -0.04 2.98 3.01 3kxwA1 TYR 462 HD2 0.11 0.07 0.00 -0.04 7.15 7.29 3kxwA1 TYR 462 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 3kxwA1 GLY 463 H 0.10 0.39 -0.39 -0.55 8.43 7.99 3kxwA1 GLY 463 HA2 0.06 -0.04 0.38 -0.51 4.01 3.90 3kxwA1 GLY 463 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 3kxwA1 LYS 464 H -0.08 0.55 0.03 -0.55 8.42 8.37 3kxwA1 LYS 464 HA -0.18 0.04 0.39 -0.75 4.32 3.82 3kxwA1 LYS 464 HB2 -0.12 -0.00 0.11 -0.04 1.87 1.81 3kxwA1 LYS 464 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.79 3kxwA1 LYS 464 HG2 -0.08 -0.02 0.11 -0.04 1.46 1.42 3kxwA1 LYS 464 HG3 -0.20 0.10 -0.06 -0.04 1.46 1.26 3kxwA1 LYS 464 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.49 3kxwA1 LYS 464 HD3 -0.11 0.03 -0.07 -0.04 1.68 1.48 3kxwA1 LYS 464 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.90 3kxwA1 LYS 464 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 3kxwA1 ASN 465 H -0.35 0.40 -0.32 -0.55 8.53 7.71 3kxwA1 ASN 465 HA -0.51 0.15 0.77 -0.75 4.76 4.41 3kxwA1 ASN 465 HB2 -1.09 0.08 0.13 -0.04 2.88 1.95 3kxwA1 ASN 465 HB3 -1.15 -0.00 0.14 -0.04 2.79 1.73 3kxwA1 ASN 465 HD21 -0.16 -0.15 0.08 -0.04 7.03 6.76 3kxwA1 ASN 465 HD22 -0.33 0.05 -0.03 -0.04 7.74 7.39 3kxwA1 HIS 466 H -0.36 0.43 -0.41 -0.55 8.41 7.52 3kxwA1 HIS 466 HA -0.05 0.01 0.35 -0.75 4.63 4.19 3kxwA1 HIS 466 HB2 -0.09 0.17 0.12 -0.04 3.26 3.42 3kxwA1 HIS 466 HB3 -0.05 -0.15 0.18 -0.04 3.20 3.13 3kxwA1 HIS 466 HD2 -0.10 0.04 -0.11 -0.04 6.97 6.75 3kxwA1 HIS 466 HE1 -0.05 -0.06 0.02 -0.04 7.75 7.61 3kxwA1 TYR 467 H -0.18 0.43 -0.17 -0.55 8.29 7.82 3kxwA1 TYR 467 HA -0.10 0.12 0.33 -0.75 4.56 4.15 3kxwA1 TYR 467 HB2 0.02 0.00 0.09 -0.04 3.06 3.13 3kxwA1 TYR 467 HB3 -0.04 -0.05 -0.09 -0.04 2.98 2.76 3kxwA1 TYR 467 HD2 -0.70 -0.06 -0.01 -0.04 7.15 6.34 3kxwA1 TYR 467 HE2 -0.36 0.02 -0.02 -0.04 6.85 6.45 3kxwA1 PRO 468 HA 0.11 0.07 0.43 -0.51 4.44 4.53 3kxwA1 PRO 468 HB2 0.13 -0.06 0.07 -0.04 2.28 2.38 3kxwA1 PRO 468 HB3 0.17 0.38 0.14 -0.04 2.02 2.67 3kxwA1 PRO 468 HG2 0.16 0.03 0.01 -0.04 2.03 2.19 3kxwA1 PRO 468 HG3 0.23 -0.02 -0.04 -0.04 2.03 2.16 3kxwA1 PRO 468 HD2 0.13 0.09 -0.04 -0.04 3.68 3.82 3kxwA1 PRO 468 HD3 0.26 0.13 -0.01 -0.04 3.65 3.99 3kxwA1 GLN 469 H 0.09 0.16 -0.17 -0.55 8.47 8.02 3kxwA1 GLN 469 HA 0.08 0.01 0.40 -0.75 4.36 4.10 3kxwA1 GLN 469 HB2 0.04 0.15 0.09 -0.04 2.15 2.39 3kxwA1 GLN 469 HB3 0.03 0.00 0.07 -0.04 2.02 2.09 3kxwA1 GLN 469 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 3kxwA1 GLN 469 HG3 0.06 -0.07 0.03 -0.04 2.39 2.36 3kxwA1 GLN 469 HE21 0.09 0.04 0.04 -0.04 6.97 7.10 3kxwA1 GLN 469 HE22 0.07 -0.06 0.01 -0.04 7.69 7.66 3kxwA1 ASP 470 H 0.06 0.49 -0.23 -0.55 8.40 8.17 3kxwA1 ASP 470 HA 0.08 0.04 0.42 -0.75 4.63 4.42 3kxwA1 ASP 470 HB2 0.05 0.10 0.10 -0.04 2.71 2.92 3kxwA1 ASP 470 HB3 0.25 -0.05 0.03 -0.04 2.70 2.89 3kxwA1 ILE 471 H -0.10 0.55 -0.13 -0.55 8.25 8.01 3kxwA1 ILE 471 HA -0.20 0.04 0.46 -0.75 4.18 3.73 3kxwA1 ILE 471 HB -0.05 0.09 0.15 -0.04 1.89 2.03 3kxwA1 ILE 471 HG12 -0.40 -0.03 -0.03 -0.04 1.49 0.99 3kxwA1 ILE 471 HG13 -0.46 0.12 0.06 -0.04 1.21 0.90 3kxwA1 ILE 471 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.65 3kxwA1 ILE 471 HD13 -0.08 -0.04 -0.16 -0.04 0.88 0.55 3kxwA1 GLU 472 H 0.06 0.50 -0.15 -0.55 8.60 8.46 3kxwA1 GLU 472 HA 0.06 -0.01 0.34 -0.75 4.29 3.93 3kxwA1 GLU 472 HB2 0.10 0.09 0.15 -0.04 2.09 2.38 3kxwA1 GLU 472 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.01 3kxwA1 GLU 472 HG2 0.08 -0.05 -0.19 -0.04 2.34 2.14 3kxwA1 GLU 472 HG3 0.08 0.11 0.06 -0.04 2.34 2.55 3kxwA1 PHE 473 H 0.23 0.40 -0.23 -0.55 8.34 8.19 3kxwA1 PHE 473 HA 0.14 0.01 0.41 -0.75 4.62 4.42 3kxwA1 PHE 473 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 3kxwA1 PHE 473 HB3 0.03 0.13 0.16 -0.04 3.06 3.33 3kxwA1 PHE 473 HD2 -0.06 -0.01 -0.11 -0.04 7.28 7.06 3kxwA1 PHE 473 HE2 -0.29 -0.06 0.02 -0.04 7.38 7.00 3kxwA1 PHE 473 HZ -0.54 -0.02 0.03 -0.04 7.32 6.75 3kxwA1 SER 474 H 0.30 0.40 -0.18 -0.55 8.46 8.44 3kxwA1 SER 474 HA 0.17 -0.03 0.40 -0.75 4.49 4.27 3kxwA1 SER 474 HB2 0.25 0.11 0.15 -0.04 3.95 4.42 3kxwA1 SER 474 HB3 0.15 -0.06 -0.07 -0.04 3.93 3.91 3kxwA1 LEU 475 H 0.08 0.44 -0.24 -0.55 8.37 8.09 3kxwA1 LEU 475 HA 0.03 -0.07 0.17 -0.75 4.35 3.74 3kxwA1 LEU 475 HB2 0.03 0.16 0.10 -0.04 1.64 1.90 3kxwA1 LEU 475 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 3kxwA1 LEU 475 HG 0.04 0.08 -0.02 -0.04 1.64 1.70 3kxwA1 LEU 475 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 3kxwA1 LEU 475 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 3kxwA1 HIS 477 HA -0.33 -0.13 0.32 -0.75 4.63 3.73 3kxwA1 HIS 477 HB2 -0.41 0.04 0.11 -0.04 3.26 2.97 3kxwA1 HIS 477 HB3 -0.24 -0.12 0.17 -0.04 3.20 2.97 3kxwA1 HIS 477 HD2 -0.23 -0.04 0.07 -0.04 6.97 6.74 3kxwA1 HIS 477 HE1 -0.41 -0.07 0.05 -0.04 7.75 7.27 3kxwA1 SER 478 H -0.00 0.44 -1.01 -0.55 8.46 7.34 3kxwA1 SER 478 HA 0.06 0.13 0.81 -0.75 4.49 4.73 3kxwA1 SER 478 HB2 0.05 -0.09 0.14 -0.04 3.95 4.01 3kxwA1 SER 478 HB3 0.05 0.17 0.03 -0.04 3.93 4.14 3kxwA1 PRO 479 HA 0.15 0.09 0.43 -0.51 4.44 4.60 3kxwA1 PRO 479 HB2 0.06 0.02 -0.00 -0.04 2.28 2.31 3kxwA1 PRO 479 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 3kxwA1 PRO 479 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 3kxwA1 PRO 479 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 3kxwA1 PRO 479 HD2 0.06 0.09 0.23 -0.04 3.68 4.01 3kxwA1 PRO 479 HD3 0.07 0.23 0.26 -0.04 3.65 4.16 3kxwA1 LEU 480 H 0.04 0.13 -0.37 -0.55 8.37 7.62 3kxwA1 LEU 480 HA -0.01 0.02 0.39 -0.75 4.35 4.00 3kxwA1 LEU 480 HB2 0.02 0.11 0.01 -0.04 1.64 1.73 3kxwA1 LEU 480 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 3kxwA1 LEU 480 HG -0.01 -0.01 -0.01 -0.04 1.64 1.56 3kxwA1 LEU 480 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3kxwA1 LEU 480 HD23 -0.00 0.00 -0.19 -0.04 0.89 0.66 3kxwA1 HIS 481 H 0.06 0.55 -0.26 -0.55 8.41 8.22 3kxwA1 HIS 481 HA -0.09 0.01 0.30 -0.75 4.63 4.10 3kxwA1 HIS 481 HB2 -0.16 -0.05 0.05 -0.04 3.26 3.06 3kxwA1 HIS 481 HB3 -0.17 0.32 0.13 -0.04 3.20 3.44 3kxwA1 HIS 481 HD2 -0.25 -0.04 -0.15 -0.04 6.97 6.48 3kxwA1 HIS 481 HE1 -0.40 -0.06 -0.08 -0.04 7.75 7.17 3kxwA1 HIS 482 H -0.46 0.38 -0.48 -0.55 8.41 7.31 3kxwA1 HIS 482 HA -0.34 0.06 0.44 -0.75 4.63 4.04 3kxwA1 HIS 482 HB2 -0.20 0.14 0.10 -0.04 3.26 3.26 3kxwA1 HIS 482 HB3 -0.16 -0.08 0.10 -0.04 3.20 3.01 3kxwA1 HIS 482 HD2 -0.18 0.06 0.13 -0.04 6.97 6.94 3kxwA1 HIS 482 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 3kxwA1 VAL 483 H -0.05 0.53 -0.24 -0.55 8.24 7.92 3kxwA1 VAL 483 HA -0.02 0.13 0.96 -0.75 4.13 4.46 3kxwA1 VAL 483 HB -0.03 -0.11 0.18 -0.04 2.12 2.12 3kxwA1 VAL 483 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3kxwA1 VAL 483 HG23 -0.04 0.06 -0.04 -0.04 0.95 0.88 3kxwA1 LEU 484 H -0.04 0.50 -0.12 -0.55 8.37 8.16 3kxwA1 LEU 484 HA -0.01 0.08 1.07 -0.75 4.35 4.73 3kxwA1 LEU 484 HB2 0.00 0.07 0.00 -0.04 1.64 1.68 3kxwA1 LEU 484 HB3 0.00 0.07 0.04 -0.04 1.64 1.71 3kxwA1 LEU 484 HG -0.02 0.10 -0.13 -0.04 1.64 1.54 3kxwA1 LEU 484 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 3kxwA1 LEU 484 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 3kxwA1 GLY 485 H 0.00 0.48 -0.10 -0.55 8.43 8.26 3kxwA1 GLY 485 HA2 0.00 0.19 0.77 -0.51 4.01 4.46 3kxwA1 GLY 485 HA3 0.00 -0.19 0.36 -0.51 4.01 3.67 3kxwA1 LYS 486 H 0.00 -0.02 0.15 -0.55 8.42 7.99 3kxwA1 LYS 486 HA -0.00 0.21 0.69 -0.75 4.32 4.47 3kxwA1 LYS 486 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.84 3kxwA1 LYS 486 HB3 0.00 0.06 0.08 -0.04 1.79 1.90 3kxwA1 LYS 486 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 3kxwA1 LYS 486 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 3kxwA1 LYS 486 HD2 -0.01 0.02 0.06 -0.04 1.69 1.71 3kxwA1 LYS 486 HD3 -0.02 0.09 -0.10 -0.04 1.68 1.61 3kxwA1 LYS 486 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 3kxwA1 LYS 486 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 3kxwA1 CYS 487 H 0.03 0.23 0.22 -0.55 8.50 8.43 3kxwA1 CYS 487 HA 0.06 0.18 0.86 -0.75 4.58 4.93 3kxwA1 CYS 487 HB2 0.05 0.02 0.12 -0.04 2.97 3.12 3kxwA1 CYS 487 HB3 0.03 0.09 -0.20 -0.04 2.97 2.86 3kxwA1 ALA 488 H 0.11 0.39 0.24 -0.55 8.40 8.60 3kxwA1 ALA 488 HA 0.13 0.08 0.69 -0.75 4.34 4.48 3kxwA1 ALA 488 HB3 0.23 0.01 -0.12 -0.04 1.41 1.49 3kxwA1 ALA 489 H 0.18 0.20 0.20 -0.55 8.40 8.43 3kxwA1 ALA 489 HA -0.05 0.39 1.05 -0.75 4.34 4.97 3kxwA1 ALA 489 HB3 0.03 0.00 0.03 -0.04 1.41 1.44 3kxwA1 PHE 490 H -0.35 0.72 0.40 -0.55 8.34 8.56 3kxwA1 PHE 490 HA 0.07 0.02 0.58 -0.75 4.62 4.54 3kxwA1 PHE 490 HB2 0.04 -0.01 0.04 -0.04 3.15 3.19 3kxwA1 PHE 490 HB3 0.06 0.09 -0.06 -0.04 3.06 3.11 3kxwA1 PHE 490 HD2 0.05 -0.03 -0.49 -0.04 7.28 6.77 3kxwA1 PHE 490 HE2 0.05 0.02 -0.21 -0.04 7.38 7.20 3kxwA1 PHE 490 HZ 0.06 0.08 -0.28 -0.04 7.32 7.13 3kxwA1 VAL 491 H 0.18 0.16 0.18 -0.55 8.24 8.20 3kxwA1 VAL 491 HA -0.02 0.32 1.09 -0.75 4.13 4.76 3kxwA1 VAL 491 HB -0.07 -0.06 0.05 -0.04 2.12 2.00 3kxwA1 VAL 491 HG13 -0.03 -0.01 -0.33 -0.04 0.97 0.56 3kxwA1 VAL 491 HG23 -0.63 -0.00 -0.13 -0.04 0.95 0.14 3kxwA1 ILE 492 H 0.06 0.62 0.31 -0.55 8.25 8.69 3kxwA1 ILE 492 HA 0.12 0.12 0.82 -0.75 4.18 4.49 3kxwA1 ILE 492 HB 0.05 0.02 0.10 -0.04 1.89 2.02 3kxwA1 ILE 492 HG12 0.20 0.02 -0.15 -0.04 1.49 1.52 3kxwA1 ILE 492 HG13 0.23 0.05 -0.09 -0.04 1.21 1.36 3kxwA1 ILE 492 HG23 0.02 0.00 -0.24 -0.04 0.93 0.68 3kxwA1 ILE 492 HD13 0.33 0.03 -0.18 -0.04 0.88 1.02 3kxwA1 GLN 493 H -0.01 0.17 0.16 -0.55 8.47 8.24 3kxwA1 GLN 493 HA -0.38 0.28 1.07 -0.75 4.36 4.58 3kxwA1 GLN 493 HB2 -0.24 -0.09 0.05 -0.04 2.15 1.83 3kxwA1 GLN 493 HB3 -0.17 -0.00 0.13 -0.04 2.02 1.94 3kxwA1 GLN 493 HG2 -0.43 -0.03 -0.22 -0.04 2.40 1.68 3kxwA1 GLN 493 HG3 -1.32 0.04 -0.12 -0.04 2.39 0.95 3kxwA1 GLN 493 HE21 -0.07 0.03 -0.04 -0.04 6.97 6.86 3kxwA1 GLN 493 HE22 -0.31 0.01 -0.11 -0.04 7.69 7.23 3kxwA1 GLU 494 H -0.26 0.81 0.13 -0.55 8.60 8.73 3kxwA1 GLU 494 HA -0.15 0.09 0.87 -0.75 4.29 4.35 3kxwA1 GLU 494 HB2 -0.07 -0.00 -0.37 -0.04 2.09 1.60 3kxwA1 GLU 494 HB3 -0.09 0.03 -0.03 -0.04 1.99 1.85 3kxwA1 GLU 494 HG2 -0.08 0.03 -0.17 -0.04 2.34 2.08 3kxwA1 GLU 494 HG3 -0.08 -0.01 -0.08 -0.04 2.34 2.13 3kxwA1 GLU 495 H -0.24 0.15 0.09 -0.55 8.60 8.05 3kxwA1 GLU 495 HA -0.65 -0.03 0.37 -0.75 4.29 3.23 3kxwA1 GLU 495 HB2 -0.54 0.06 0.07 -0.04 2.09 1.64 3kxwA1 GLU 495 HB3 -0.27 -0.01 0.10 -0.04 1.99 1.77 3kxwA1 GLU 495 HG2 -0.13 0.06 -0.24 -0.04 2.34 1.99 3kxwA1 GLU 495 HG3 -0.07 0.03 0.13 -0.04 2.34 2.39 3kxwA1 HIS 496 H -0.47 0.06 -0.04 -0.55 8.41 7.41 3kxwA1 HIS 496 HA -0.21 -0.01 0.29 -0.75 4.63 3.95 3kxwA1 HIS 496 HB2 -0.26 0.18 -0.06 -0.04 3.26 3.09 3kxwA1 HIS 496 HB3 -0.37 0.01 0.07 -0.04 3.20 2.86 3kxwA1 HIS 496 HD2 -0.31 0.09 -0.19 -0.04 6.97 6.52 3kxwA1 HIS 496 HE1 -0.27 0.07 0.00 -0.04 7.75 7.51 3kxwA1 GLU 497 H -0.21 0.20 -0.77 -0.55 8.60 7.28 3kxwA1 GLU 497 HA -0.02 0.14 0.79 -0.75 4.29 4.45 3kxwA1 GLU 497 HB2 -0.09 0.01 -0.08 -0.04 2.09 1.90 3kxwA1 GLU 497 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 3kxwA1 GLU 497 HG2 0.01 0.10 -0.43 -0.04 2.34 1.98 3kxwA1 GLU 497 HG3 -0.04 0.36 -0.05 -0.04 2.34 2.57 3kxwA1 TYR 498 H 0.13 0.20 0.17 -0.55 8.29 8.24 3kxwA1 TYR 498 HA -0.05 0.29 1.10 -0.75 4.56 5.15 3kxwA1 TYR 498 HB2 -0.02 0.02 0.10 -0.04 3.06 3.12 3kxwA1 TYR 498 HB3 -0.08 -0.02 -0.07 -0.04 2.98 2.77 3kxwA1 TYR 498 HD2 -0.01 0.06 -0.14 -0.04 7.15 7.01 3kxwA1 TYR 498 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 3kxwA1 LYS 499 H 0.05 0.62 0.26 -0.55 8.42 8.79 3kxwA1 LYS 499 HA -0.02 0.17 1.00 -0.75 4.32 4.71 3kxwA1 LYS 499 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 3kxwA1 LYS 499 HB3 0.09 0.01 -0.03 -0.04 1.79 1.82 3kxwA1 LYS 499 HG2 -0.13 0.08 -0.28 -0.04 1.46 1.09 3kxwA1 LYS 499 HG3 -0.06 -0.00 -0.37 -0.04 1.46 0.98 3kxwA1 LYS 499 HD2 -0.04 0.05 -0.13 -0.04 1.69 1.53 3kxwA1 LYS 499 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 3kxwA1 LYS 499 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 3kxwA1 LYS 499 HE3 0.05 -0.01 -0.13 -0.04 2.99 2.86 3kxwA1 LEU 500 H 0.67 0.22 0.17 -0.55 8.37 8.89 3kxwA1 LEU 500 HA -0.04 0.07 0.68 -0.75 4.35 4.31 3kxwA1 LEU 500 HB2 0.05 -0.00 0.07 -0.04 1.64 1.71 3kxwA1 LEU 500 HB3 -0.03 0.08 0.23 -0.04 1.64 1.88 3kxwA1 LEU 500 HG -0.05 -0.02 -0.33 -0.04 1.64 1.20 3kxwA1 LEU 500 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 3kxwA1 LEU 500 HD23 -0.06 0.01 -0.34 -0.04 0.89 0.47 3kxwA1 THR 501 H -0.22 0.69 0.45 -0.55 8.28 8.65 3kxwA1 THR 501 HA -0.07 0.25 1.04 -0.75 4.39 4.86 3kxwA1 THR 501 HB -0.99 -0.01 0.11 -0.04 4.32 3.39 3kxwA1 THR 501 HG23 -0.17 -0.00 -0.15 -0.04 1.22 0.85 3kxwA1 VAL 502 H -0.04 0.71 0.37 -0.55 8.24 8.73 3kxwA1 VAL 502 HA -0.09 0.28 1.04 -0.75 4.13 4.61 3kxwA1 VAL 502 HB 0.02 0.00 0.13 -0.04 2.12 2.23 3kxwA1 VAL 502 HG13 0.03 0.03 -0.01 -0.04 0.97 0.97 3kxwA1 VAL 502 HG23 -0.04 -0.03 -0.17 -0.04 0.95 0.68 3kxwA1 CYS 504 HA 0.06 -0.07 0.45 -0.75 4.58 4.26 3kxwA1 CYS 504 HB2 0.04 -0.06 -0.03 -0.04 2.97 2.88 3kxwA1 CYS 504 HB3 0.02 0.12 -0.08 -0.04 2.97 2.98 3kxwA1 GLU 505 H 0.04 0.58 0.24 -0.55 8.60 8.91 3kxwA1 GLU 505 HA 0.03 0.31 0.69 -0.75 4.29 4.56 3kxwA1 GLU 505 HB2 0.01 -0.23 0.16 -0.04 2.09 1.99 3kxwA1 GLU 505 HB3 0.00 -0.03 -0.11 -0.04 1.99 1.81 3kxwA1 GLU 505 HG2 0.02 0.17 -0.03 -0.04 2.34 2.46 3kxwA1 GLU 505 HG3 0.03 0.13 0.03 -0.04 2.34 2.49 3kxwA1 VAL 506 H -0.01 0.58 0.23 -0.55 8.24 8.49 3kxwA1 VAL 506 HA -0.02 0.27 1.04 -0.75 4.13 4.67 3kxwA1 VAL 506 HB -0.03 -0.00 0.01 -0.04 2.12 2.05 3kxwA1 VAL 506 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.78 3kxwA1 VAL 506 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.66 3kxwA1 LYS 507 H -0.01 0.63 0.03 -0.55 8.42 8.51 3kxwA1 LYS 507 HA -0.01 -0.03 0.38 -0.75 4.32 3.91 3kxwA1 LYS 507 HB2 -0.00 0.03 0.04 -0.04 1.87 1.90 3kxwA1 LYS 507 HB3 0.00 -0.06 -0.04 -0.04 1.79 1.65 3kxwA1 LYS 507 HG2 -0.00 -0.08 -0.14 -0.04 1.46 1.19 3kxwA1 LYS 507 HG3 -0.01 0.06 -0.48 -0.04 1.46 0.99 3kxwA1 LYS 507 HD2 -0.00 0.11 0.02 -0.04 1.69 1.78 3kxwA1 LYS 507 HD3 0.01 -0.13 -0.02 -0.04 1.68 1.50 3kxwA1 LYS 507 HE2 0.01 -0.12 -0.03 -0.04 2.99 2.80 3kxwA1 LYS 507 HE3 -0.01 0.24 -0.12 -0.04 2.99 3.06 3kxwA1 ASN 508 H -0.01 0.22 -0.15 -0.55 8.53 8.04 3kxwA1 ASN 508 HA 0.02 0.11 0.87 -0.75 4.76 5.01 3kxwA1 ASN 508 HB2 0.04 0.03 0.01 -0.04 2.88 2.91 3kxwA1 ASN 508 HB3 0.02 0.06 0.14 -0.04 2.79 2.98 3kxwA1 ASN 508 HD21 0.11 -0.00 -0.02 -0.04 7.03 7.08 3kxwA1 ASN 508 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 3kxwA1 ARG 509 H -0.16 0.21 0.08 -0.55 8.46 8.04 3kxwA1 ARG 509 HA -0.13 0.14 0.24 -0.75 4.34 3.83 3kxwA1 ARG 509 HB2 -0.24 0.04 0.08 -0.04 1.90 1.73 3kxwA1 ARG 509 HB3 -0.20 -0.00 0.08 -0.04 1.80 1.64 3kxwA1 ARG 509 HG2 -0.79 -0.07 0.02 -0.04 1.67 0.79 3kxwA1 ARG 509 HG3 -1.12 0.03 -0.25 -0.04 1.67 0.29 3kxwA1 ARG 509 HD2 -0.24 0.03 -0.01 -0.04 3.22 2.96 3kxwA1 ARG 509 HD3 -0.20 0.01 0.03 -0.04 3.22 3.01 3kxwA1 PHE 510 H -0.06 -0.02 -0.47 -0.55 8.34 7.24 3kxwA1 PHE 510 HA 0.01 0.23 0.69 -0.75 4.62 4.79 3kxwA1 PHE 510 HB2 -0.00 -0.00 0.04 -0.04 3.15 3.14 3kxwA1 PHE 510 HB3 0.00 0.01 0.09 -0.04 3.06 3.13 3kxwA1 PHE 510 HD2 0.00 0.02 -0.01 -0.04 7.28 7.26 3kxwA1 PHE 510 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 3kxwA1 PHE 510 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 3kxwA1 ASP 512 HA 0.04 0.08 0.02 -0.75 4.63 4.01 3kxwA1 ASP 512 HB2 0.02 -0.11 0.19 -0.04 2.71 2.77 3kxwA1 ASP 512 HB3 0.02 0.11 0.24 -0.04 2.70 3.04 3kxwA1 ASP 513 H 0.03 0.15 0.12 -0.55 8.40 8.15 3kxwA1 ASP 513 HA 0.04 0.13 0.26 -0.75 4.63 4.31 3kxwA1 ASP 513 HB2 0.03 -0.04 0.14 -0.04 2.71 2.80 3kxwA1 ASP 513 HB3 0.05 0.05 0.04 -0.04 2.70 2.79 3kxwA1 VAL 514 H 0.01 0.08 -0.10 -0.55 8.24 7.68 3kxwA1 VAL 514 HA 0.01 0.12 0.53 -0.75 4.13 4.03 3kxwA1 VAL 514 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 3kxwA1 VAL 514 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 3kxwA1 VAL 514 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3kxwA1 ALA 515 H -0.02 0.14 -0.21 -0.55 8.40 7.76 3kxwA1 ALA 515 HA -0.05 0.02 0.39 -0.75 4.34 3.95 3kxwA1 ALA 515 HB3 -0.04 0.06 0.08 -0.04 1.41 1.48 3kxwA1 GLN 516 H -0.08 0.54 -0.16 -0.55 8.47 8.23 3kxwA1 GLN 516 HA -0.39 0.03 0.38 -0.75 4.36 3.63 3kxwA1 GLN 516 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 3kxwA1 GLN 516 HB3 -0.24 -0.03 -0.07 -0.04 2.02 1.63 3kxwA1 GLN 516 HG2 -0.15 -0.03 -0.06 -0.04 2.40 2.11 3kxwA1 GLN 516 HG3 -0.06 0.22 -0.05 -0.04 2.39 2.46 3kxwA1 GLN 516 HE21 0.05 0.06 -0.13 -0.04 6.97 6.91 3kxwA1 GLN 516 HE22 0.01 0.03 -0.17 -0.04 7.69 7.51 3kxwA1 ASP 517 H -0.01 0.57 -0.07 -0.55 8.40 8.34 3kxwA1 ASP 517 HA 0.26 -0.00 0.41 -0.75 4.63 4.55 3kxwA1 ASP 517 HB2 0.04 0.07 0.22 -0.04 2.71 2.99 3kxwA1 ASP 517 HB3 0.08 -0.00 0.01 -0.04 2.70 2.75 3kxwA1 ASN 518 H -0.06 0.58 -0.13 -0.55 8.53 8.38 3kxwA1 ASN 518 HA -0.04 0.02 0.46 -0.75 4.76 4.45 3kxwA1 ASN 518 HB2 -0.06 0.10 0.18 -0.04 2.88 3.05 3kxwA1 ASN 518 HB3 -0.05 -0.05 -0.00 -0.04 2.79 2.65 3kxwA1 ASN 518 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 3kxwA1 ASN 518 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.56 3kxwA1 LEU 519 H -0.19 0.67 -0.13 -0.55 8.37 8.18 3kxwA1 LEU 519 HA -0.12 -0.03 0.39 -0.75 4.35 3.84 3kxwA1 LEU 519 HB2 -0.18 0.00 0.10 -0.04 1.64 1.52 3kxwA1 LEU 519 HB3 -0.42 0.13 0.19 -0.04 1.64 1.50 3kxwA1 LEU 519 HG -0.22 -0.01 -0.30 -0.04 1.64 1.07 3kxwA1 LEU 519 HD13 -0.08 -0.03 -0.01 -0.04 0.93 0.78 3kxwA1 LEU 519 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 3kxwA1 PHE 520 H -0.44 0.74 -0.05 -0.55 8.34 8.03 3kxwA1 PHE 520 HA -0.37 -0.02 0.36 -0.75 4.62 3.84 3kxwA1 PHE 520 HB2 -0.43 0.15 0.11 -0.04 3.15 2.94 3kxwA1 PHE 520 HB3 -1.62 -0.07 -0.06 -0.04 3.06 1.27 3kxwA1 PHE 520 HD2 -0.05 -0.03 -0.12 -0.04 7.28 7.04 3kxwA1 PHE 520 HE2 0.10 0.00 -0.24 -0.04 7.38 7.20 3kxwA1 PHE 520 HZ 0.11 -0.06 -0.35 -0.04 7.32 6.98 3kxwA1 ASN 521 H -0.08 0.60 -0.16 -0.55 8.53 8.35 3kxwA1 ASN 521 HA -0.06 -0.00 0.51 -0.75 4.76 4.46 3kxwA1 ASN 521 HB2 -0.03 0.09 0.16 -0.04 2.88 3.06 3kxwA1 ASN 521 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.79 3kxwA1 ASN 521 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 3kxwA1 ASN 521 HD22 -0.02 -0.06 -0.03 -0.04 7.74 7.58 3kxwA1 GLU 522 H -0.05 0.60 -0.14 -0.55 8.60 8.46 3kxwA1 GLU 522 HA 0.01 -0.00 0.43 -0.75 4.29 3.97 3kxwA1 GLU 522 HB2 -0.04 0.14 0.17 -0.04 2.09 2.33 3kxwA1 GLU 522 HB3 -0.01 -0.09 -0.01 -0.04 1.99 1.84 3kxwA1 GLU 522 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 3kxwA1 GLU 522 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 3kxwA1 ILE 523 H -0.06 0.62 -0.14 -0.55 8.25 8.12 3kxwA1 ILE 523 HA -0.01 0.00 0.45 -0.75 4.18 3.87 3kxwA1 ILE 523 HB -0.07 0.13 0.14 -0.04 1.89 2.05 3kxwA1 ILE 523 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 3kxwA1 ILE 523 HG13 -0.04 0.11 0.02 -0.04 1.21 1.26 3kxwA1 ILE 523 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.68 3kxwA1 ILE 523 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.68 3kxwA1 PHE 524 H -0.02 0.63 -0.10 -0.55 8.34 8.30 3kxwA1 PHE 524 HA -0.09 -0.10 0.36 -0.75 4.62 4.04 3kxwA1 PHE 524 HB2 -0.31 0.06 0.10 -0.04 3.15 2.96 3kxwA1 PHE 524 HB3 -0.06 0.12 0.14 -0.04 3.06 3.22 3kxwA1 PHE 524 HD2 -0.03 0.07 -0.12 -0.04 7.28 7.17 3kxwA1 PHE 524 HE2 -0.19 0.06 -0.08 -0.04 7.38 7.13 3kxwA1 PHE 524 HZ -0.58 -0.06 -0.07 -0.04 7.32 6.57 3kxwA1 GLU 525 H 0.12 0.66 -0.15 -0.55 8.60 8.68 3kxwA1 GLU 525 HA 0.07 -0.02 0.41 -0.75 4.29 4.00 3kxwA1 GLU 525 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 3kxwA1 GLU 525 HB3 0.05 0.09 0.14 -0.04 1.99 2.23 3kxwA1 GLU 525 HG2 0.12 -0.03 -0.23 -0.04 2.34 2.17 3kxwA1 GLU 525 HG3 0.07 -0.06 0.01 -0.04 2.34 2.33 3kxwA1 LEU 526 H 0.02 0.64 -0.15 -0.55 8.37 8.33 3kxwA1 LEU 526 HA 0.05 -0.02 0.40 -0.75 4.35 4.03 3kxwA1 LEU 526 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 3kxwA1 LEU 526 HB3 0.02 0.10 0.16 -0.04 1.64 1.87 3kxwA1 LEU 526 HG 0.06 -0.06 -0.32 -0.04 1.64 1.27 3kxwA1 LEU 526 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 3kxwA1 LEU 526 HD23 0.04 0.01 -0.27 -0.04 0.89 0.64 3kxwA1 VAL 527 H -0.06 0.58 -0.09 -0.55 8.24 8.12 3kxwA1 VAL 527 HA 0.12 0.00 0.42 -0.75 4.13 3.91 3kxwA1 VAL 527 HB -0.21 0.09 0.07 -0.04 2.12 2.03 3kxwA1 VAL 527 HG13 -0.13 -0.02 -0.20 -0.04 0.97 0.59 3kxwA1 VAL 527 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.88 3kxwA1 TYR 528 H -0.13 0.55 -0.08 -0.55 8.29 8.09 3kxwA1 TYR 528 HA -0.25 0.05 0.54 -0.75 4.56 4.15 3kxwA1 TYR 528 HB2 -0.49 0.04 0.14 -0.04 3.06 2.71 3kxwA1 TYR 528 HB3 -0.13 0.08 0.16 -0.04 2.98 3.05 3kxwA1 TYR 528 HD2 -0.14 0.02 -0.22 -0.04 7.15 6.77 3kxwA1 TYR 528 HE2 0.22 -0.04 -0.07 -0.04 6.85 6.92 3kxwA1 GLU 529 H 0.09 0.61 -0.12 -0.55 8.60 8.63 3kxwA1 GLU 529 HA -0.00 0.04 0.49 -0.75 4.29 4.06 3kxwA1 GLU 529 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 3kxwA1 GLU 529 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 3kxwA1 GLU 529 HG2 0.30 -0.07 0.04 -0.04 2.34 2.56 3kxwA1 GLU 529 HG3 0.19 0.05 0.01 -0.04 2.34 2.54 3kxwA1 ASN 530 H -0.11 0.59 -0.01 -0.55 8.53 8.46 3kxwA1 ASN 530 HA -0.27 0.03 0.52 -0.75 4.76 4.29 3kxwA1 ASN 530 HB2 -0.19 0.12 0.11 -0.04 2.88 2.88 3kxwA1 ASN 530 HB3 -0.65 -0.11 0.03 -0.04 2.79 2.01 3kxwA1 ASN 530 HD21 0.02 0.03 -0.01 -0.04 7.03 7.04 3kxwA1 ASN 530 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 3kxwA1 HIS 531 H -0.21 0.37 -0.19 -0.55 8.41 7.84 3kxwA1 HIS 531 HA -0.16 0.19 0.89 -0.75 4.63 4.80 3kxwA1 HIS 531 HB2 -0.21 0.07 0.00 -0.04 3.26 3.09 3kxwA1 HIS 531 HB3 -0.24 -0.07 0.03 -0.04 3.20 2.89 3kxwA1 HIS 531 HD2 -0.06 0.02 -0.04 -0.04 6.97 6.84 3kxwA1 HIS 531 HE1 0.02 -0.04 -0.16 -0.04 7.75 7.53 3kxwA1 GLN 532 H -0.35 0.33 -0.02 -0.55 8.47 7.89 3kxwA1 GLN 532 HA -0.60 0.16 0.41 -0.75 4.36 3.57 3kxwA1 GLN 532 HB2 -0.21 0.13 -0.04 -0.04 2.15 1.99 3kxwA1 GLN 532 HB3 -0.21 -0.09 0.25 -0.04 2.02 1.92 3kxwA1 GLN 532 HG2 -0.27 -0.02 -0.03 -0.04 2.40 2.04 3kxwA1 GLN 532 HG3 -0.47 0.01 0.05 -0.04 2.39 1.95 3kxwA1 GLN 532 HE21 -0.60 0.15 -0.12 -0.04 6.97 6.36 3kxwA1 GLN 532 HE22 -0.68 -0.00 0.04 -0.04 7.69 7.01 3kxwA1 LEU 533 H -0.27 0.27 -0.19 -0.55 8.37 7.63 3kxwA1 LEU 533 HA -0.21 0.17 0.81 -0.75 4.35 4.37 3kxwA1 LEU 533 HB2 -0.23 -0.02 -0.18 -0.04 1.64 1.17 3kxwA1 LEU 533 HB3 -0.18 -0.08 -0.09 -0.04 1.64 1.25 3kxwA1 LEU 533 HG -0.45 0.34 -0.43 -0.04 1.64 1.06 3kxwA1 LEU 533 HD13 -0.91 -0.04 -0.09 -0.04 0.93 -0.15 3kxwA1 LEU 533 HD23 -0.43 -0.00 0.01 -0.04 0.89 0.42 3kxwA1 GLU 534 H -0.19 0.15 0.06 -0.55 8.60 8.07 3kxwA1 GLU 534 HA -0.68 0.23 0.94 -0.75 4.29 4.03 3kxwA1 GLU 534 HB2 -0.24 -0.06 0.08 -0.04 2.09 1.83 3kxwA1 GLU 534 HB3 -0.19 0.09 -0.08 -0.04 1.99 1.77 3kxwA1 GLU 534 HG2 -1.95 -0.02 -0.10 -0.04 2.34 0.23 3kxwA1 GLU 534 HG3 -0.49 0.10 -0.29 -0.04 2.34 1.62 3kxwA1 VAL 535 H -0.58 0.21 0.04 -0.55 8.24 7.36 3kxwA1 VAL 535 HA -0.13 0.02 0.50 -0.75 4.13 3.76 3kxwA1 VAL 535 HB 0.12 0.01 0.00 -0.04 2.12 2.22 3kxwA1 VAL 535 HG13 0.13 -0.02 -0.26 -0.04 0.97 0.79 3kxwA1 VAL 535 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 3kxwA1 HIS 536 H 0.08 0.55 0.37 -0.55 8.41 8.86 3kxwA1 HIS 536 HA 0.28 0.13 0.78 -0.75 4.63 5.07 3kxwA1 HIS 536 HB2 0.08 0.02 0.14 -0.04 3.26 3.46 3kxwA1 HIS 536 HB3 0.09 -0.05 0.11 -0.04 3.20 3.30 3kxwA1 HIS 536 HD2 0.20 -0.02 -0.03 -0.04 6.97 7.07 3kxwA1 HIS 536 HE1 0.10 -0.05 0.09 -0.04 7.75 7.85 3kxwA1 THR 537 H 0.21 0.37 0.27 -0.55 8.28 8.59 3kxwA1 THR 537 HA 0.21 0.34 1.10 -0.75 4.39 5.29 3kxwA1 THR 537 HB 0.06 -0.07 0.04 -0.04 4.32 4.31 3kxwA1 THR 537 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 3kxwA1 ILE 538 H 0.29 0.59 0.35 -0.55 8.25 8.93 3kxwA1 ILE 538 HA 0.11 0.31 1.06 -0.75 4.18 4.91 3kxwA1 ILE 538 HB 0.04 -0.09 0.08 -0.04 1.89 1.89 3kxwA1 ILE 538 HG12 0.06 0.02 -0.08 -0.04 1.49 1.45 3kxwA1 ILE 538 HG13 0.22 -0.12 -0.46 -0.04 1.21 0.81 3kxwA1 ILE 538 HG23 0.26 0.02 -0.16 -0.04 0.93 1.01 3kxwA1 ILE 538 HD13 -0.31 -0.01 -0.05 -0.04 0.88 0.46 3kxwA1 VAL 539 H 0.12 0.71 0.35 -0.55 8.24 8.87 3kxwA1 VAL 539 HA 0.16 0.19 1.19 -0.75 4.13 4.92 3kxwA1 VAL 539 HB 0.13 0.00 -0.08 -0.04 2.12 2.14 3kxwA1 VAL 539 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 3kxwA1 VAL 539 HG23 0.10 -0.03 -0.19 -0.04 0.95 0.79 3kxwA1 LEU 540 H 0.18 0.63 0.40 -0.55 8.37 9.02 3kxwA1 LEU 540 HA 0.10 0.50 0.97 -0.75 4.35 5.16 3kxwA1 LEU 540 HB2 0.12 -0.19 0.14 -0.04 1.64 1.67 3kxwA1 LEU 540 HB3 0.04 0.02 0.02 -0.04 1.64 1.67 3kxwA1 LEU 540 HG 0.36 -0.02 -0.18 -0.04 1.64 1.76 3kxwA1 LEU 540 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.54 3kxwA1 LEU 540 HD23 0.06 0.05 -0.21 -0.04 0.89 0.75 3kxwA1 ILE 541 H 0.05 0.68 0.40 -0.55 8.25 8.84 3kxwA1 ILE 541 HA 0.04 0.02 0.82 -0.75 4.18 4.30 3kxwA1 ILE 541 HB 0.06 0.10 0.15 -0.04 1.89 2.15 3kxwA1 ILE 541 HG12 0.08 0.14 -0.24 -0.04 1.49 1.42 3kxwA1 ILE 541 HG13 0.04 -0.03 -0.23 -0.04 1.21 0.95 3kxwA1 ILE 541 HG23 0.09 -0.00 -0.27 -0.04 0.93 0.71 3kxwA1 ILE 541 HD13 0.10 -0.04 -0.12 -0.04 0.88 0.79 3kxwA1 PRO 542 HA -0.04 0.09 0.48 -0.51 4.44 4.46 3kxwA1 PRO 542 HB2 -0.02 0.10 -0.02 -0.04 2.28 2.30 3kxwA1 PRO 542 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.01 3kxwA1 PRO 542 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 3kxwA1 PRO 542 HG3 -0.05 0.03 0.01 -0.04 2.03 1.97 3kxwA1 PRO 542 HD2 0.02 0.13 0.18 -0.04 3.68 3.97 3kxwA1 PRO 542 HD3 0.01 0.17 0.10 -0.04 3.65 3.89 3kxwA1 LEU 543 H -0.03 0.24 0.20 -0.55 8.37 8.23 3kxwA1 LEU 543 HA -0.01 -0.06 0.46 -0.75 4.35 3.99 3kxwA1 LEU 543 HB2 -0.02 0.04 0.18 -0.04 1.64 1.80 3kxwA1 LEU 543 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 3kxwA1 LEU 543 HG -0.01 0.11 -0.02 -0.04 1.64 1.68 3kxwA1 LEU 543 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3kxwA1 LEU 543 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 3kxwA1 LYS 544 H -0.01 0.08 0.16 -0.55 8.42 8.09 3kxwA1 LYS 544 HA -0.02 -0.02 0.31 -0.75 4.32 3.83 3kxwA1 LYS 544 HB2 -0.01 -0.06 -0.11 -0.04 1.87 1.65 3kxwA1 LYS 544 HB3 -0.01 0.23 -0.07 -0.04 1.79 1.90 3kxwA1 LYS 544 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 3kxwA1 LYS 544 HG3 -0.03 0.03 0.17 -0.04 1.46 1.60 3kxwA1 LYS 544 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 3kxwA1 LYS 544 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3kxwA1 LYS 544 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3kxwA1 LYS 544 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 3kxwA1 ALA 545 H -0.01 0.27 -0.47 -0.55 8.40 7.64 3kxwA1 ALA 545 HA -0.02 0.11 0.30 -0.75 4.34 3.98 3kxwA1 ALA 545 HB3 0.03 0.01 0.01 -0.04 1.41 1.43 3kxwA1 PRO 547 HA -0.15 -0.07 0.16 -0.51 4.44 3.86 3kxwA1 PRO 547 HB2 -0.18 -0.00 -0.08 -0.04 2.28 1.98 3kxwA1 PRO 547 HB3 -0.13 -0.04 0.04 -0.04 2.02 1.85 3kxwA1 PRO 547 HG2 -0.51 -0.05 0.05 -0.04 2.03 1.49 3kxwA1 PRO 547 HG3 -0.53 0.04 0.12 -0.04 2.03 1.62 3kxwA1 PRO 547 HD2 -0.94 -0.06 -0.02 -0.04 3.68 2.62 3kxwA1 PRO 547 HD3 -1.99 0.13 -0.05 -0.04 3.65 1.69 3kxwA1 HIS 548 H 0.04 0.08 0.08 -0.55 8.41 8.07 3kxwA1 HIS 548 HA -0.06 0.04 0.46 -0.75 4.63 4.33 3kxwA1 HIS 548 HB2 -0.04 0.02 0.12 -0.04 3.26 3.32 3kxwA1 HIS 548 HB3 -0.04 -0.02 0.12 -0.04 3.20 3.22 3kxwA1 HIS 548 HD2 -0.02 -0.03 -0.20 -0.04 6.97 6.67 3kxwA1 HIS 548 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 3kxwA1 THR 549 H -0.50 0.31 0.26 -0.55 8.28 7.80 3kxwA1 THR 549 HA -0.35 0.04 0.36 -0.75 4.39 3.68 3kxwA1 THR 549 HB -0.11 0.26 0.05 -0.04 4.32 4.48 3kxwA1 THR 549 HG23 -0.10 0.07 -0.15 -0.04 1.22 1.00 3kxwA1 THR 550 H -0.14 0.17 0.14 -0.55 8.28 7.90 3kxwA1 THR 550 HA -0.10 0.25 0.83 -0.75 4.39 4.62 3kxwA1 THR 550 HB -0.03 0.05 0.19 -0.04 4.32 4.49 3kxwA1 THR 550 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 3kxwA1 SER 551 H -0.07 0.08 -0.20 -0.55 8.46 7.73 3kxwA1 SER 551 HA -0.01 0.26 0.98 -0.75 4.49 4.96 3kxwA1 SER 551 HB2 -0.01 0.10 0.01 -0.04 3.95 4.00 3kxwA1 SER 551 HB3 -0.02 -0.01 0.17 -0.04 3.93 4.03 3kxwA1 GLY 552 H 0.01 0.29 0.14 -0.55 8.43 8.32 3kxwA1 GLY 552 HA2 0.03 0.16 0.46 -0.51 4.01 4.14 3kxwA1 GLY 552 HA3 0.04 0.12 0.35 -0.51 4.01 4.00 3kxwA1 LYS 553 H 0.02 0.10 -0.15 -0.55 8.42 7.84 3kxwA1 LYS 553 HA 0.04 0.11 0.38 -0.75 4.32 4.10 3kxwA1 LYS 553 HB2 0.02 -0.03 0.06 -0.04 1.87 1.87 3kxwA1 LYS 553 HB3 0.02 0.06 0.02 -0.04 1.79 1.85 3kxwA1 LYS 553 HG2 0.04 0.05 0.04 -0.04 1.46 1.54 3kxwA1 LYS 553 HG3 0.02 -0.07 0.08 -0.04 1.46 1.46 3kxwA1 LYS 553 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 3kxwA1 LYS 553 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3kxwA1 LYS 553 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 3kxwA1 LYS 553 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 3kxwA1 ILE 554 H 0.01 0.06 -0.18 -0.55 8.25 7.59 3kxwA1 ILE 554 HA 0.03 0.06 0.44 -0.75 4.18 3.95 3kxwA1 ILE 554 HB -0.01 0.05 0.11 -0.04 1.89 2.01 3kxwA1 ILE 554 HG12 0.01 -0.11 0.07 -0.04 1.49 1.41 3kxwA1 ILE 554 HG13 0.00 0.03 0.05 -0.04 1.21 1.24 3kxwA1 ILE 554 HG23 0.02 0.03 -0.09 -0.04 0.93 0.85 3kxwA1 ILE 554 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 3kxwA1 ARG 555 H 0.01 0.47 -0.16 -0.55 8.46 8.23 3kxwA1 ARG 555 HA 0.02 0.09 0.35 -0.75 4.34 4.05 3kxwA1 ARG 555 HB2 -0.01 0.02 0.06 -0.04 1.90 1.92 3kxwA1 ARG 555 HB3 0.04 0.08 0.11 -0.04 1.80 1.99 3kxwA1 ARG 555 HG2 0.05 -0.03 -0.20 -0.04 1.67 1.45 3kxwA1 ARG 555 HG3 -0.04 0.06 -0.04 -0.04 1.67 1.61 3kxwA1 ARG 555 HD2 0.02 0.09 0.00 -0.04 3.22 3.29 3kxwA1 ARG 555 HD3 0.01 -0.08 -0.08 -0.04 3.22 3.03 3kxwA1 ARG 556 H 0.05 0.62 -0.12 -0.55 8.46 8.46 3kxwA1 ARG 556 HA 0.08 0.00 0.37 -0.75 4.34 4.05 3kxwA1 ARG 556 HB2 0.08 0.13 0.15 -0.04 1.90 2.22 3kxwA1 ARG 556 HB3 0.04 0.05 0.17 -0.04 1.80 2.02 3kxwA1 ARG 556 HG2 0.02 -0.06 -0.12 -0.04 1.67 1.47 3kxwA1 ARG 556 HG3 0.23 -0.00 -0.01 -0.04 1.67 1.84 3kxwA1 ARG 556 HD2 0.09 -0.07 0.01 -0.04 3.22 3.22 3kxwA1 ARG 556 HD3 0.18 0.14 0.13 -0.04 3.22 3.63 3kxwA1 ASN 557 H 0.02 0.62 -0.11 -0.55 8.53 8.51 3kxwA1 ASN 557 HA -0.11 0.00 0.47 -0.75 4.76 4.37 3kxwA1 ASN 557 HB2 0.03 0.09 0.15 -0.04 2.88 3.10 3kxwA1 ASN 557 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.71 3kxwA1 ASN 557 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 3kxwA1 ASN 557 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 3kxwA1 PHE 558 H 0.18 0.54 -0.25 -0.55 8.34 8.26 3kxwA1 PHE 558 HA 0.09 -0.01 0.45 -0.75 4.62 4.39 3kxwA1 PHE 558 HB2 0.05 -0.02 0.09 -0.04 3.15 3.23 3kxwA1 PHE 558 HB3 0.03 0.19 0.15 -0.04 3.06 3.39 3kxwA1 PHE 558 HD2 0.08 -0.01 -0.17 -0.04 7.28 7.13 3kxwA1 PHE 558 HE2 -0.16 -0.01 -0.07 -0.04 7.38 7.10 3kxwA1 PHE 558 HZ -0.29 0.04 0.03 -0.04 7.32 7.06 3kxwA1 CYS 559 H 0.18 0.49 -0.18 -0.55 8.50 8.45 3kxwA1 CYS 559 HA 0.13 0.04 0.26 -0.75 4.58 4.25 3kxwA1 CYS 559 HB2 0.05 0.07 0.03 -0.04 2.97 3.08 3kxwA1 CYS 559 HB3 0.28 -0.01 -0.13 -0.04 2.97 3.07 3kxwA1 ARG 560 H -0.41 0.58 -0.17 -0.55 8.46 7.91 3kxwA1 ARG 560 HA -0.55 0.03 0.42 -0.75 4.34 3.48 3kxwA1 ARG 560 HB2 -1.04 0.01 0.04 -0.04 1.90 0.87 3kxwA1 ARG 560 HB3 -0.36 0.08 0.14 -0.04 1.80 1.62 3kxwA1 ARG 560 HG2 -0.17 -0.01 -0.23 -0.04 1.67 1.22 3kxwA1 ARG 560 HG3 -0.19 -0.03 -0.02 -0.04 1.67 1.40 3kxwA1 ARG 560 HD2 -0.15 0.01 -0.01 -0.04 3.22 3.03 3kxwA1 ARG 560 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 3kxwA1 LYS 561 H -0.22 0.53 -0.28 -0.55 8.42 7.89 3kxwA1 LYS 561 HA -0.20 0.02 0.35 -0.75 4.32 3.74 3kxwA1 LYS 561 HB2 -0.20 -0.04 0.10 -0.04 1.87 1.68 3kxwA1 LYS 561 HB3 -0.32 0.17 0.19 -0.04 1.79 1.78 3kxwA1 LYS 561 HG2 -0.84 0.00 -0.32 -0.04 1.46 0.26 3kxwA1 LYS 561 HG3 -0.31 -0.05 0.03 -0.04 1.46 1.09 3kxwA1 LYS 561 HD2 -0.17 -0.03 -0.01 -0.04 1.69 1.43 3kxwA1 LYS 561 HD3 -0.28 0.02 -0.02 -0.04 1.68 1.36 3kxwA1 LYS 561 HE2 -0.26 0.01 -0.04 -0.04 2.99 2.66 3kxwA1 LYS 561 HE3 -0.28 -0.01 -0.03 -0.04 2.99 2.62 3kxwA1 HIS 562 H -0.25 0.57 -0.11 -0.55 8.41 8.08 3kxwA1 HIS 562 HA -0.17 0.04 0.79 -0.75 4.63 4.53 3kxwA1 HIS 562 HB2 -0.54 0.17 0.06 -0.04 3.26 2.91 3kxwA1 HIS 562 HB3 -0.23 -0.15 0.12 -0.04 3.20 2.90 3kxwA1 HIS 562 HD2 -1.64 0.33 0.10 -0.04 6.97 5.72 3kxwA1 HIS 562 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 3kxwA1 LEU 563 H -0.03 0.52 -0.20 -0.55 8.37 8.11 3kxwA1 LEU 563 HA 0.06 0.08 0.64 -0.75 4.35 4.38 3kxwA1 LEU 563 HB2 0.15 0.20 0.10 -0.04 1.64 2.05 3kxwA1 LEU 563 HB3 0.10 0.04 0.01 -0.04 1.64 1.74 3kxwA1 LEU 563 HG 0.09 -0.02 -0.11 -0.04 1.64 1.56 3kxwA1 LEU 563 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 3kxwA1 LEU 563 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 3kxwA1 LEU 564 H -0.06 0.30 -0.28 -0.55 8.37 7.79 3kxwA1 LEU 564 HA -0.02 0.05 0.36 -0.75 4.35 4.00 3kxwA1 LEU 564 HB2 -0.05 0.12 0.14 -0.04 1.64 1.80 3kxwA1 LEU 564 HB3 -0.10 0.11 0.12 -0.04 1.64 1.73 3kxwA1 LEU 564 HG -0.05 -0.00 -0.08 -0.04 1.64 1.46 3kxwA1 LEU 564 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 3kxwA1 LEU 564 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 3kxwA1 ASP 565 H -0.10 0.39 -0.04 -0.55 8.40 8.10 3kxwA1 ASP 565 HA -0.05 0.03 0.51 -0.75 4.63 4.36 3kxwA1 ASP 565 HB2 -0.08 -0.06 0.23 -0.04 2.71 2.75 3kxwA1 ASP 565 HB3 -0.01 -0.03 -0.08 -0.04 2.70 2.54 3kxwA1 LYS 566 H -0.00 0.23 -0.52 -0.55 8.42 7.57 3kxwA1 LYS 566 HA 0.02 0.07 0.23 -0.75 4.32 3.89 3kxwA1 THR 567 H 0.04 0.10 0.01 -0.55 8.28 7.88 3kxwA1 THR 567 HA 0.03 0.18 0.67 -0.75 4.39 4.52 3kxwA1 THR 567 HB 0.06 -0.01 -0.04 -0.04 4.32 4.30 3kxwA1 THR 567 HG23 0.23 -0.03 0.10 -0.04 1.22 1.47 3kxwA1 LEU 568 H 0.04 0.11 0.04 -0.55 8.37 8.02 3kxwA1 LEU 568 HA 0.02 0.09 0.20 -0.75 4.35 3.91 3kxwA1 LEU 568 HB2 0.08 0.13 0.03 -0.04 1.64 1.83 3kxwA1 LEU 568 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 3kxwA1 LEU 568 HG 0.05 -0.03 -0.19 -0.04 1.64 1.43 3kxwA1 LEU 568 HD13 0.07 0.02 -0.28 -0.04 0.93 0.70 3kxwA1 LEU 568 HD23 0.15 0.01 -0.14 -0.04 0.89 0.87 3kxwA1 PRO 569 HA 0.03 0.07 0.50 -0.51 4.44 4.53 3kxwA1 PRO 569 HB2 0.01 -0.01 0.05 -0.04 2.28 2.28 3kxwA1 PRO 569 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3kxwA1 PRO 569 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3kxwA1 PRO 569 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 3kxwA1 PRO 569 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 3kxwA1 PRO 569 HD3 0.04 0.09 0.20 -0.04 3.65 3.93 3kxwA1 ILE 570 H 0.03 0.17 0.18 -0.55 8.25 8.09 3kxwA1 ILE 570 HA 0.05 0.24 1.04 -0.75 4.18 4.76 3kxwA1 ILE 570 HB 0.05 -0.03 0.06 -0.04 1.89 1.92 3kxwA1 ILE 570 HG12 0.07 0.04 -0.19 -0.04 1.49 1.37 3kxwA1 ILE 570 HG13 0.05 0.18 -0.33 -0.04 1.21 1.07 3kxwA1 ILE 570 HG23 0.07 0.01 -0.27 -0.04 0.93 0.70 3kxwA1 ILE 570 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 3kxwA1 VAL 571 H 0.05 0.67 0.33 -0.55 8.24 8.74 3kxwA1 VAL 571 HA 0.01 0.07 0.64 -0.75 4.13 4.10 3kxwA1 VAL 571 HB 0.04 0.00 -0.12 -0.04 2.12 2.00 3kxwA1 VAL 571 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 3kxwA1 VAL 571 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 3kxwA1 ALA 572 H 0.12 0.38 0.26 -0.55 8.40 8.61 3kxwA1 ALA 572 HA 0.12 0.09 0.38 -0.75 4.34 4.18 3kxwA1 ALA 572 HB3 0.24 0.04 -0.04 -0.04 1.41 1.61 3kxwA1 THR 573 H 0.13 0.25 0.19 -0.55 8.28 8.30 3kxwA1 THR 573 HA 0.12 0.33 1.07 -0.75 4.39 5.15 3kxwA1 THR 573 HB 0.04 -0.04 0.03 -0.04 4.32 4.30 3kxwA1 THR 573 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.06 3kxwA1 TRP 574 H -0.01 0.70 0.37 -0.55 7.97 8.47 3kxwA1 TRP 574 HA -0.37 0.14 0.81 -0.75 4.62 4.45 3kxwA1 TRP 574 HB2 -2.57 0.02 -0.07 -0.04 3.23 0.58 3kxwA1 TRP 574 HB3 -0.94 -0.05 0.14 -0.04 3.23 2.34 3kxwA1 TRP 574 HD1 -0.21 0.00 -0.03 -0.04 7.22 6.94 3kxwA1 TRP 574 HE1 -0.04 0.06 -0.09 -0.04 10.20 10.08 3kxwA1 TRP 574 HE3 -0.09 -0.18 -0.30 -0.04 7.59 6.97 3kxwA1 TRP 574 HZ2 -0.07 0.05 -0.09 -0.04 7.44 7.28 3kxwA1 TRP 574 HZ3 0.15 0.05 -0.44 -0.04 7.13 6.85 3kxwA1 TRP 574 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.12 3kxwA1 GLN 575 H -0.57 0.28 0.07 -0.55 8.47 7.71 3kxwA1 GLN 575 HA -0.26 0.28 1.06 -0.75 4.36 4.68 3kxwA1 GLN 575 HB2 -0.21 0.01 0.11 -0.04 2.15 2.02 3kxwA1 GLN 575 HB3 -0.15 -0.06 0.01 -0.04 2.02 1.78 3kxwA1 GLN 575 HG2 -0.08 -0.05 -0.46 -0.04 2.40 1.77 3kxwA1 GLN 575 HG3 -0.07 0.01 -0.11 -0.04 2.39 2.19 3kxwA1 GLN 575 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 3kxwA1 GLN 575 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.55 3kxwA1 LEU 576 H -0.56 0.69 0.23 -0.55 8.37 8.19 3kxwA1 LEU 576 HA -1.03 0.07 0.29 -0.75 4.35 2.92 3kxwA1 LEU 576 HB2 -0.09 0.10 0.13 -0.04 1.64 1.74 3kxwA1 LEU 576 HB3 0.05 -0.06 0.21 -0.04 1.64 1.80 3kxwA1 LEU 576 HG 0.16 -0.05 -0.30 -0.04 1.64 1.41 3kxwA1 LEU 576 HD13 0.19 0.02 -0.09 -0.04 0.93 1.01 3kxwA1 LEU 576 HD23 0.49 0.00 -0.04 -0.04 0.89 1.30 3kxwA1 ASN 577 H -0.11 0.05 -0.23 -0.55 8.53 7.69 3kxwA1 ASN 577 HA 0.05 0.22 0.50 -0.75 4.76 4.78 3kxwA1 ASN 577 HB2 0.04 -0.03 0.08 -0.04 2.88 2.94 3kxwA1 ASN 577 HB3 0.08 -0.04 -0.02 -0.04 2.79 2.77 3kxwA1 ASN 577 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 3kxwA1 ASN 577 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 3kxwA1 LYS 578 H -0.17 0.42 -0.41 -0.55 8.42 7.71 3kxwA1 LYS 578 HA 0.05 0.12 0.86 -0.75 4.32 4.59 3kxwA1 LYS 578 HB2 -0.13 -0.02 0.04 -0.04 1.87 1.72 3kxwA1 LYS 578 HB3 -0.08 0.06 -0.08 -0.04 1.79 1.65 3kxwA1 LYS 578 HG2 0.01 0.04 -0.07 -0.04 1.46 1.41 3kxwA1 LYS 578 HG3 -0.04 -0.06 -0.11 -0.04 1.46 1.21 3kxwA1 LYS 578 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3kxwA1 LYS 578 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 3kxwA1 LYS 578 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.79 3kxwA1 LYS 578 HE3 -0.06 0.06 -0.07 -0.04 2.99 2.87 3kxwA1 ILE 579 H -0.06 0.12 0.03 -0.55 8.25 7.79 3kxwA1 ILE 579 HA -0.11 0.30 0.51 -0.75 4.18 4.13 3kxwA1 ILE 579 HB -0.17 -0.05 0.08 -0.04 1.89 1.70 3kxwA1 ILE 579 HG12 -0.19 0.11 -0.13 -0.04 1.49 1.25 3kxwA1 ILE 579 HG13 -0.31 -0.02 -0.20 -0.04 1.21 0.64 3kxwA1 ILE 579 HG23 -0.12 0.01 0.02 -0.04 0.93 0.80 3kxwA1 ILE 579 HD13 -0.57 -0.01 -0.02 -0.04 0.88 0.24