============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. HIS 1 0.900 24.671 40.757 65.448 -99.200 -91.000 PHE 17 1.000 35.856 43.014 58.541 -99.200 -91.000 TRP 23 1.040 41.686 59.379 65.445 -99.200 -91.000 TRP6 23 1.020 39.556 59.036 66.362 -99.200 -91.000 TYR 42 0.840 43.339 54.827 45.879 -99.200 -91.000 HIS 46 0.900 41.611 53.010 42.801 -99.200 -91.000 TYR 51 0.840 29.325 57.906 56.310 -99.200 -91.000 PHE 68 1.000 32.910 76.409 76.018 -99.200 -91.000 PHE 87 1.000 29.684 54.072 59.690 -99.200 -91.000 PHE 98 1.000 35.359 64.380 64.196 -99.200 -91.000 TYR 102 0.840 43.352 67.570 74.919 -99.200 -91.000 HIS 113 0.900 38.336 51.678 66.109 -99.200 -91.000 PHE 120 1.000 42.665 54.251 65.963 -99.200 -91.000 PHE 121 1.000 45.358 50.730 59.292 -99.200 -91.000 PHE 124 1.000 51.364 65.032 63.866 -99.200 -91.000 TYR 130 0.840 47.803 67.518 67.632 -99.200 -91.000 TYR 170 0.840 40.646 35.575 36.619 -99.200 -91.000 TYR 176 0.840 56.237 31.010 28.829 -99.200 -91.000 HIS 183 0.900 69.634 21.361 30.839 -99.200 -91.000 TRP 204 1.040 45.074 29.822 18.608 -99.200 -91.000 TRP6 204 1.020 43.724 31.332 19.792 -99.200 -91.000 TRP 212 1.040 48.105 36.946 26.793 -99.200 -91.000 TRP6 212 1.020 47.690 39.193 27.092 -99.200 -91.000 PHE 219 1.000 46.791 24.116 22.728 -99.200 -91.000 TYR 225 0.840 34.997 22.411 21.069 -99.200 -91.000 HIS 230 0.900 26.528 23.778 23.369 -99.200 -91.000 PHE 231 1.000 26.016 26.313 28.613 -99.200 -91.000 HIS 252 0.900 41.082 8.303 12.373 -99.200 -91.000 PHE 264 1.000 50.534 15.287 22.300 -99.200 -91.000 TYR 268 0.840 56.697 27.563 14.879 -99.200 -91.000 PHE 281 1.000 44.485 12.290 21.378 -99.200 -91.000 PHE 282 1.000 37.855 17.876 22.807 -99.200 -91.000 HIS 284 0.900 38.112 21.087 14.736 -99.200 -91.000 TRP 294 1.040 34.489 32.806 12.926 -99.200 -91.000 TRP6 294 1.020 35.527 30.815 13.584 -99.200 -91.000 HIS 301 0.900 35.718 34.331 9.098 -99.200 -91.000 TYR 303 0.840 41.009 31.188 13.177 -99.200 -91.000 TRP 313 1.040 40.206 12.376 15.840 -99.200 -91.000 TRP6 313 1.020 38.624 11.481 17.361 -99.200 -91.000 TYR 326 0.840 62.115 36.374 24.309 -99.200 -91.000 TRP 327 1.040 56.447 35.293 18.023 -99.200 -91.000 TRP6 327 1.020 55.816 33.429 16.822 -99.200 -91.000 TYR 334 0.840 56.935 47.833 20.194 -99.200 -91.000 PHE 345 1.000 48.838 48.181 32.354 -99.200 -91.000 PHE 356 1.000 40.865 51.601 20.398 -99.200 -91.000 HIS 363 0.900 39.809 55.924 12.260 -99.200 -91.000 HIS 366 0.900 40.612 53.394 14.832 -99.200 -91.000 HIS 374 0.900 43.330 61.044 29.888 -99.200 -91.000 TYR 382 0.840 38.779 55.673 38.199 -99.200 -91.000 HIS 390 0.900 47.151 44.256 24.517 -99.200 -91.000 TRP 395 1.040 46.496 33.851 10.017 -99.200 -91.000 TRP6 395 1.020 44.215 34.404 9.722 -99.200 -91.000 TRP 405 1.040 54.592 47.778 6.245 -99.200 -91.000 TRP6 405 1.020 55.895 49.641 5.665 -99.200 -91.000 HIS 410 0.900 49.082 51.062 15.645 -99.200 -91.000 PHE 429 1.000 45.080 39.573 22.771 -99.200 -91.000 TYR 435 0.840 40.050 39.036 10.754 -99.200 -91.000 TRP 443 1.040 40.457 35.907 22.459 -99.200 -91.000 TRP6 443 1.020 41.463 34.810 24.239 -99.200 -91.000 HIS 444 0.900 39.664 40.796 19.826 -99.200 -91.000 PHE 455 1.000 37.355 52.369 34.138 -99.200 -91.000 TYR 456 0.840 37.785 45.583 25.485 -99.200 -91.000 HIS 467 0.900 28.316 36.367 4.305 -99.200 -91.000 TYR 475 0.840 30.102 38.577 13.177 -99.200 -91.000 HIS 479 0.900 23.421 42.087 16.959 -99.200 -91.000 PHE 498 1.000 33.764 55.813 23.795 -99.200 -91.000 TYR 503 0.840 37.278 65.185 8.003 -99.200 -91.000 TYR 512 0.840 31.776 59.990 19.871 -99.200 -91.000 TYR 513 0.840 25.980 59.048 11.021 -99.200 -91.000 HIS 517 0.900 23.798 68.259 11.912 -99.200 -91.000 HIS 518 0.900 24.081 59.905 5.300 -99.200 -91.000 PHE 521 1.000 29.062 63.371 11.309 -99.200 -91.000 PHE 523 1.000 30.313 56.932 8.272 -99.200 -91.000 PHE 543 1.000 40.794 58.846 8.314 -99.200 -91.000 TRP 549 1.040 48.419 59.694 4.195 -99.200 -91.000 TRP6 549 1.020 46.876 58.019 3.773 -99.200 -91.000 TYR 555 0.840 50.520 48.036 3.750 -99.200 -91.000 TYR 556 0.840 47.608 51.771 1.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnjA1 HIS 34 HA -0.02 -0.11 0.22 -0.75 4.63 3.97 1xnjA1 HIS 34 HB2 -0.02 -0.06 0.05 -0.04 3.26 3.20 1xnjA1 HIS 34 HB3 -0.02 0.10 -0.11 -0.04 3.20 3.12 1xnjA1 HIS 34 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 1xnjA1 HIS 34 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 1xnjA1 VAL 35 H 0.12 0.05 0.08 -0.55 8.24 7.93 1xnjA1 VAL 35 HA 0.03 -0.02 0.27 -0.75 4.13 3.65 1xnjA1 VAL 35 HB 0.05 0.05 0.08 -0.04 2.12 2.25 1xnjA1 VAL 35 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 1xnjA1 VAL 35 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 1xnjA1 SER 36 H -0.00 0.01 0.20 -0.55 8.46 8.13 1xnjA1 SER 36 HA -0.05 0.29 0.47 -0.75 4.49 4.45 1xnjA1 SER 36 HB2 -0.06 -0.02 0.20 -0.04 3.95 4.02 1xnjA1 SER 36 HB3 -0.03 0.12 0.15 -0.04 3.93 4.13 1xnjA1 ARG 37 H -0.17 0.21 0.23 -0.55 8.46 8.18 1xnjA1 ARG 37 HA -0.22 0.22 0.43 -0.75 4.34 4.02 1xnjA1 ARG 37 HB2 -0.44 -0.07 0.20 -0.04 1.90 1.55 1xnjA1 ARG 37 HB3 -1.41 0.06 0.07 -0.04 1.80 0.48 1xnjA1 ARG 37 HG2 -0.47 0.20 0.13 -0.04 1.67 1.49 1xnjA1 ARG 37 HG3 -0.28 -0.06 0.14 -0.04 1.67 1.42 1xnjA1 ARG 37 HD2 -0.39 -0.05 0.06 -0.04 3.22 2.80 1xnjA1 ARG 37 HD3 -0.90 0.06 0.04 -0.04 3.22 2.39 1xnjA1 ASN 38 H -0.11 0.05 -0.13 -0.55 8.53 7.79 1xnjA1 ASN 38 HA 0.02 0.11 0.35 -0.75 4.76 4.49 1xnjA1 ASN 38 HB2 -0.05 0.04 0.12 -0.04 2.88 2.95 1xnjA1 ASN 38 HB3 -0.03 -0.06 0.10 -0.04 2.79 2.76 1xnjA1 ASN 38 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1xnjA1 ASN 38 HD22 0.00 -0.04 -0.11 -0.04 7.74 7.55 1xnjA1 LYS 39 H -0.01 0.00 -0.34 -0.55 8.42 7.52 1xnjA1 LYS 39 HA 0.03 0.13 0.60 -0.75 4.32 4.32 1xnjA1 LYS 39 HB2 0.01 -0.11 0.13 -0.04 1.87 1.85 1xnjA1 LYS 39 HB3 0.02 0.06 -0.02 -0.04 1.79 1.80 1xnjA1 LYS 39 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1xnjA1 LYS 39 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 1xnjA1 LYS 39 HD2 0.00 -0.07 0.06 -0.04 1.69 1.64 1xnjA1 LYS 39 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 1xnjA1 LYS 39 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1xnjA1 LYS 39 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.89 1xnjA1 ARG 40 H 0.03 0.72 0.00 -0.55 8.46 8.66 1xnjA1 ARG 40 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 1xnjA1 ARG 40 HB2 0.11 0.03 0.09 -0.04 1.90 2.08 1xnjA1 ARG 40 HB3 0.11 0.12 0.03 -0.04 1.80 2.02 1xnjA1 ARG 40 HG2 0.04 -0.10 -0.01 -0.04 1.67 1.56 1xnjA1 ARG 40 HG3 0.03 0.06 -0.18 -0.04 1.67 1.54 1xnjA1 ARG 40 HD2 0.04 0.08 0.01 -0.04 3.22 3.30 1xnjA1 ARG 40 HD3 0.04 -0.11 -0.02 -0.04 3.22 3.09 1xnjA1 GLY 41 H 0.15 0.49 -0.37 -0.55 8.43 8.15 1xnjA1 GLY 41 HA2 0.24 0.01 0.29 -0.51 4.01 4.04 1xnjA1 GLY 41 HA3 0.25 -0.01 0.23 -0.51 4.01 3.97 1xnjA1 GLN 42 H 0.08 0.31 -0.17 -0.55 8.47 8.15 1xnjA1 GLN 42 HA 0.06 -0.07 0.41 -0.75 4.36 4.00 1xnjA1 GLN 42 HB2 0.04 0.04 0.20 -0.04 2.15 2.40 1xnjA1 GLN 42 HB3 0.04 0.01 -0.05 -0.04 2.02 1.97 1xnjA1 GLN 42 HG2 0.03 -0.07 0.06 -0.04 2.40 2.37 1xnjA1 GLN 42 HG3 0.03 0.06 0.12 -0.04 2.39 2.57 1xnjA1 GLN 42 HE21 0.04 -0.06 0.05 -0.04 6.97 6.96 1xnjA1 GLN 42 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 1xnjA1 VAL 43 H 0.06 0.47 -0.38 -0.55 8.24 7.84 1xnjA1 VAL 43 HA 0.03 0.29 1.21 -0.75 4.13 4.90 1xnjA1 VAL 43 HB 0.03 -0.06 0.14 -0.04 2.12 2.19 1xnjA1 VAL 43 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 1xnjA1 VAL 43 HG23 0.04 0.00 -0.04 -0.04 0.95 0.91 1xnjA1 VAL 44 H 0.06 0.41 0.12 -0.55 8.24 8.28 1xnjA1 VAL 44 HA 0.04 -0.05 0.28 -0.75 4.13 3.64 1xnjA1 VAL 44 HB 0.05 0.08 0.25 -0.04 2.12 2.46 1xnjA1 VAL 44 HG13 0.03 0.01 -0.19 -0.04 0.97 0.79 1xnjA1 VAL 44 HG23 0.07 0.00 0.09 -0.04 0.95 1.07 1xnjA1 GLY 45 H 0.03 0.15 0.06 -0.55 8.43 8.12 1xnjA1 GLY 45 HA2 0.03 0.17 0.89 -0.51 4.01 4.59 1xnjA1 GLY 45 HA3 0.03 0.06 0.43 -0.51 4.01 4.02 1xnjA1 THR 46 H 0.02 0.22 0.22 -0.55 8.28 8.19 1xnjA1 THR 46 HA 0.01 0.08 0.57 -0.75 4.39 4.30 1xnjA1 THR 46 HB 0.01 -0.04 0.15 -0.04 4.32 4.39 1xnjA1 THR 46 HG23 0.01 0.02 0.14 -0.04 1.22 1.34 1xnjA1 ARG 47 H 0.03 0.01 -0.13 -0.55 8.46 7.82 1xnjA1 ARG 47 HA 0.03 0.15 0.66 -0.75 4.34 4.42 1xnjA1 ARG 47 HB2 0.03 0.01 0.11 -0.04 1.90 2.02 1xnjA1 ARG 47 HB3 0.04 0.01 0.05 -0.04 1.80 1.86 1xnjA1 ARG 47 HG2 0.02 -0.14 -0.12 -0.04 1.67 1.39 1xnjA1 ARG 47 HG3 0.04 0.16 0.09 -0.04 1.67 1.92 1xnjA1 ARG 47 HD2 0.03 -0.03 0.04 -0.04 3.22 3.23 1xnjA1 ARG 47 HD3 0.03 0.03 -0.00 -0.04 3.22 3.24 1xnjA1 GLY 48 H 0.04 -0.01 -0.06 -0.55 8.43 7.84 1xnjA1 GLY 48 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 1xnjA1 GLY 48 HA3 0.04 0.06 0.47 -0.51 4.01 4.08 1xnjA1 GLY 49 H 0.07 -0.02 -0.03 -0.55 8.43 7.91 1xnjA1 GLY 49 HA2 0.09 -0.09 0.39 -0.51 4.01 3.89 1xnjA1 GLY 49 HA3 0.07 0.26 0.59 -0.51 4.01 4.42 1xnjA1 PHE 50 H 0.21 0.08 0.15 -0.55 8.34 8.22 1xnjA1 PHE 50 HA 0.04 0.11 0.87 -0.75 4.62 4.88 1xnjA1 PHE 50 HB2 0.03 -0.06 0.05 -0.04 3.15 3.13 1xnjA1 PHE 50 HB3 0.03 0.01 0.13 -0.04 3.06 3.19 1xnjA1 PHE 50 HD2 0.03 0.05 0.00 -0.04 7.28 7.32 1xnjA1 PHE 50 HE2 0.03 0.11 -0.04 -0.04 7.38 7.43 1xnjA1 PHE 50 HZ 0.02 0.16 0.10 -0.04 7.32 7.57 1xnjA1 ARG 51 H -0.56 0.12 0.18 -0.55 8.46 7.65 1xnjA1 ARG 51 HA -0.11 0.24 0.85 -0.75 4.34 4.56 1xnjA1 ARG 51 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 1xnjA1 ARG 51 HB3 -0.02 0.04 -0.42 -0.04 1.80 1.36 1xnjA1 ARG 51 HG2 -0.07 -0.01 -0.03 -0.04 1.67 1.51 1xnjA1 ARG 51 HG3 -0.06 -0.04 -0.09 -0.04 1.67 1.44 1xnjA1 ARG 51 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.11 1xnjA1 ARG 51 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1xnjA1 GLY 52 H -1.62 -0.08 0.05 -0.55 8.43 6.23 1xnjA1 GLY 52 HA2 -0.18 0.18 0.25 -0.51 4.01 3.75 1xnjA1 GLY 52 HA3 -0.44 0.25 0.34 -0.51 4.01 3.65 1xnjA1 CYS 53 H 0.07 0.45 0.40 -0.55 8.50 8.86 1xnjA1 CYS 53 HA 0.14 0.07 0.41 -0.75 4.58 4.44 1xnjA1 CYS 53 HB2 0.06 -0.09 0.04 -0.04 2.97 2.94 1xnjA1 CYS 53 HB3 0.13 0.27 -0.11 -0.04 2.97 3.21 1xnjA1 THR 54 H 0.09 0.52 0.22 -0.55 8.28 8.56 1xnjA1 THR 54 HA 0.17 0.28 1.17 -0.75 4.39 5.26 1xnjA1 THR 54 HB 0.18 0.02 0.13 -0.04 4.32 4.61 1xnjA1 THR 54 HG23 0.16 -0.04 -0.27 -0.04 1.22 1.03 1xnjA1 VAL 55 H 0.09 0.78 0.32 -0.55 8.24 8.88 1xnjA1 VAL 55 HA 0.11 0.14 0.94 -0.75 4.13 4.57 1xnjA1 VAL 55 HB 0.03 -0.04 0.20 -0.04 2.12 2.27 1xnjA1 VAL 55 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1xnjA1 VAL 55 HG23 0.12 0.02 -0.12 -0.04 0.95 0.93 1xnjA1 TRP 56 H -0.02 0.86 0.27 -0.55 7.97 8.54 1xnjA1 TRP 56 HA -0.08 0.07 0.94 -0.75 4.62 4.80 1xnjA1 TRP 56 HB2 -0.65 0.00 -0.10 -0.04 3.23 2.44 1xnjA1 TRP 56 HB3 -0.49 -0.06 0.07 -0.04 3.23 2.72 1xnjA1 TRP 56 HD1 0.08 -0.10 -0.39 -0.04 7.22 6.77 1xnjA1 TRP 56 HE1 0.12 -0.02 -0.09 -0.04 10.20 10.17 1xnjA1 TRP 56 HE3 0.12 0.04 -0.11 -0.04 7.59 7.60 1xnjA1 TRP 56 HZ2 0.07 -0.10 -0.08 -0.04 7.44 7.30 1xnjA1 TRP 56 HZ3 0.14 0.02 -0.17 -0.04 7.13 7.07 1xnjA1 TRP 56 HH2 0.03 0.04 -0.03 -0.04 7.19 7.18 1xnjA1 LEU 57 H -0.27 0.63 0.40 -0.55 8.37 8.59 1xnjA1 LEU 57 HA 0.05 0.22 0.68 -0.75 4.35 4.54 1xnjA1 LEU 57 HB2 -0.18 0.17 0.39 -0.04 1.64 1.98 1xnjA1 LEU 57 HB3 -0.07 -0.09 0.09 -0.04 1.64 1.53 1xnjA1 LEU 57 HG -0.10 0.07 -0.02 -0.04 1.64 1.55 1xnjA1 LEU 57 HD13 -0.10 -0.05 -0.05 -0.04 0.93 0.69 1xnjA1 LEU 57 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1xnjA1 THR 58 H 0.18 0.46 0.47 -0.55 8.28 8.84 1xnjA1 THR 58 HA 0.16 0.29 0.54 -0.75 4.39 4.63 1xnjA1 THR 58 HB 0.49 0.04 -0.12 -0.04 4.32 4.70 1xnjA1 THR 58 HG23 0.33 -0.03 -0.13 -0.04 1.22 1.35 1xnjA1 GLY 59 H 0.17 0.49 0.27 -0.55 8.43 8.81 1xnjA1 GLY 59 HA2 -0.56 -0.01 0.30 -0.51 4.01 3.23 1xnjA1 GLY 59 HA3 -0.00 0.31 0.90 -0.51 4.01 4.71 1xnjA1 LEU 60 H -0.32 0.16 0.16 -0.55 8.37 7.82 1xnjA1 LEU 60 HA -0.10 0.06 0.25 -0.75 4.35 3.80 1xnjA1 LEU 60 HB2 -0.13 0.03 0.16 -0.04 1.64 1.65 1xnjA1 LEU 60 HB3 -0.07 0.00 0.04 -0.04 1.64 1.57 1xnjA1 LEU 60 HG -0.46 -0.06 0.02 -0.04 1.64 1.10 1xnjA1 LEU 60 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 1xnjA1 LEU 60 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1xnjA1 SER 61 H -0.11 0.15 -0.04 -0.55 8.46 7.90 1xnjA1 SER 61 HA -0.06 0.06 0.32 -0.75 4.49 4.05 1xnjA1 SER 61 HB2 -0.08 0.18 0.12 -0.04 3.95 4.13 1xnjA1 SER 61 HB3 -0.09 0.07 0.10 -0.04 3.93 3.97 1xnjA1 GLY 62 H -0.05 0.18 0.29 -0.55 8.43 8.30 1xnjA1 GLY 62 HA2 -0.07 0.16 0.48 -0.51 4.01 4.07 1xnjA1 GLY 62 HA3 -0.06 0.09 0.36 -0.51 4.01 3.89 1xnjA1 ALA 63 H -0.06 0.08 -0.00 -0.55 8.40 7.88 1xnjA1 ALA 63 HA -0.06 0.13 0.33 -0.75 4.34 3.99 1xnjA1 ALA 63 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 1xnjA1 GLY 64 H -0.07 0.04 -0.18 -0.55 8.43 7.68 1xnjA1 GLY 64 HA2 -0.07 0.08 0.42 -0.51 4.01 3.93 1xnjA1 GLY 64 HA3 -0.08 0.08 0.16 -0.51 4.01 3.65 1xnjA1 LYS 65 H -0.08 0.29 -0.55 -0.55 8.42 7.52 1xnjA1 LYS 65 HA -0.09 0.07 0.07 -0.75 4.32 3.62 1xnjA1 LYS 65 HB2 -0.11 0.08 -0.00 -0.04 1.87 1.80 1xnjA1 LYS 65 HB3 -0.14 -0.03 -0.16 -0.04 1.79 1.42 1xnjA1 LYS 65 HG2 -0.06 -0.05 -0.17 -0.04 1.46 1.13 1xnjA1 LYS 65 HG3 -0.07 0.16 -0.16 -0.04 1.46 1.34 1xnjA1 LYS 65 HD2 -0.10 -0.02 -0.38 -0.04 1.69 1.15 1xnjA1 LYS 65 HD3 -0.03 0.05 -0.42 -0.04 1.68 1.25 1xnjA1 LYS 65 HE2 -0.13 -0.04 -0.30 -0.04 2.99 2.48 1xnjA1 LYS 65 HE3 -0.06 -0.22 -0.59 -0.04 2.99 2.07 1xnjA1 THR 66 H -0.09 0.56 -0.02 -0.55 8.28 8.18 1xnjA1 THR 66 HA -0.12 0.03 0.52 -0.75 4.39 4.07 1xnjA1 THR 66 HB -0.08 0.04 0.17 -0.04 4.32 4.41 1xnjA1 THR 66 HG23 -0.08 -0.00 -0.05 -0.04 1.22 1.04 1xnjA1 THR 67 H -0.07 0.60 -0.23 -0.55 8.28 8.03 1xnjA1 THR 67 HA -0.06 0.04 0.22 -0.75 4.39 3.84 1xnjA1 THR 67 HB -0.05 -0.05 0.00 -0.04 4.32 4.18 1xnjA1 THR 67 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1xnjA1 VAL 68 H -0.07 0.55 -0.02 -0.55 8.24 8.15 1xnjA1 VAL 68 HA -0.06 0.02 0.46 -0.75 4.13 3.79 1xnjA1 VAL 68 HB -0.07 0.07 0.06 -0.04 2.12 2.14 1xnjA1 VAL 68 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1xnjA1 VAL 68 HG23 -0.06 0.03 0.04 -0.04 0.95 0.91 1xnjA1 SER 69 H -0.09 0.43 -0.42 -0.55 8.46 7.83 1xnjA1 SER 69 HA -0.08 0.06 0.10 -0.75 4.49 3.82 1xnjA1 SER 69 HB2 -0.13 -0.05 -0.05 -0.04 3.95 3.68 1xnjA1 SER 69 HB3 -0.13 0.02 0.00 -0.04 3.93 3.78 1xnjA1 MET 70 H -0.08 0.50 -0.02 -0.55 8.47 8.31 1xnjA1 MET 70 HA -0.08 0.02 0.46 -0.75 4.52 4.16 1xnjA1 MET 70 HB2 -0.06 0.15 0.15 -0.04 2.15 2.35 1xnjA1 MET 70 HB3 -0.05 0.00 -0.15 -0.04 2.03 1.79 1xnjA1 MET 70 HG2 -0.07 0.02 0.02 -0.04 2.63 2.55 1xnjA1 MET 70 HG3 -0.06 -0.02 -0.00 -0.04 2.56 2.44 1xnjA1 MET 70 HE3 -0.10 -0.03 0.01 -0.04 2.10 1.94 1xnjA1 ALA 71 H -0.05 0.47 -0.26 -0.55 8.40 8.02 1xnjA1 ALA 71 HA -0.01 0.10 0.46 -0.75 4.34 4.14 1xnjA1 ALA 71 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 1xnjA1 LEU 72 H -0.04 0.67 -0.11 -0.55 8.37 8.34 1xnjA1 LEU 72 HA -0.01 0.04 0.44 -0.75 4.35 4.07 1xnjA1 LEU 72 HB2 -0.05 0.00 0.10 -0.04 1.64 1.65 1xnjA1 LEU 72 HB3 -0.04 0.08 0.14 -0.04 1.64 1.78 1xnjA1 LEU 72 HG -0.01 0.03 -0.21 -0.04 1.64 1.41 1xnjA1 LEU 72 HD13 -0.06 -0.00 0.00 -0.04 0.93 0.83 1xnjA1 LEU 72 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1xnjA1 GLU 73 H -0.03 0.49 -0.21 -0.55 8.60 8.31 1xnjA1 GLU 73 HA 0.00 0.03 0.24 -0.75 4.29 3.81 1xnjA1 GLU 73 HB2 -0.07 0.04 0.09 -0.04 2.09 2.11 1xnjA1 GLU 73 HB3 -0.05 0.08 0.11 -0.04 1.99 2.09 1xnjA1 GLU 73 HG2 -0.03 0.04 -0.18 -0.04 2.34 2.13 1xnjA1 GLU 73 HG3 -0.05 -0.05 -0.09 -0.04 2.34 2.11 1xnjA1 GLU 74 H -0.01 0.50 -0.16 -0.55 8.60 8.38 1xnjA1 GLU 74 HA -0.04 0.02 0.54 -0.75 4.29 4.05 1xnjA1 GLU 74 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 1xnjA1 GLU 74 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1xnjA1 GLU 74 HG2 -0.12 0.08 -0.00 -0.04 2.34 2.26 1xnjA1 GLU 74 HG3 -0.07 -0.06 0.05 -0.04 2.34 2.22 1xnjA1 TYR 75 H 0.15 0.51 -0.22 -0.55 8.29 8.18 1xnjA1 TYR 75 HA 0.03 0.07 0.47 -0.75 4.56 4.38 1xnjA1 TYR 75 HB2 0.03 -0.05 0.08 -0.04 3.06 3.08 1xnjA1 TYR 75 HB3 0.01 0.04 0.17 -0.04 2.98 3.17 1xnjA1 TYR 75 HD2 0.08 0.01 -0.29 -0.04 7.15 6.91 1xnjA1 TYR 75 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.66 1xnjA1 LEU 76 H 0.20 0.59 -0.10 -0.55 8.37 8.52 1xnjA1 LEU 76 HA 0.20 0.04 0.37 -0.75 4.35 4.21 1xnjA1 LEU 76 HB2 0.08 -0.02 0.10 -0.04 1.64 1.77 1xnjA1 LEU 76 HB3 0.09 0.18 -0.01 -0.04 1.64 1.86 1xnjA1 LEU 76 HG 0.21 0.05 0.02 -0.04 1.64 1.88 1xnjA1 LEU 76 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.77 1xnjA1 LEU 76 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.94 1xnjA1 VAL 77 H 0.01 0.61 -0.08 -0.55 8.24 8.22 1xnjA1 VAL 77 HA -0.01 0.04 0.40 -0.75 4.13 3.82 1xnjA1 VAL 77 HB -0.05 0.10 0.16 -0.04 2.12 2.28 1xnjA1 VAL 77 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1xnjA1 VAL 77 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 1xnjA1 CYS 78 H -0.19 0.53 -0.22 -0.55 8.50 8.07 1xnjA1 CYS 78 HA -0.33 -0.02 0.46 -0.75 4.58 3.94 1xnjA1 CYS 78 HB2 -0.53 0.07 0.16 -0.04 2.97 2.63 1xnjA1 CYS 78 HB3 -1.06 -0.06 0.01 -0.04 2.97 1.82 1xnjA1 HIS 79 H -0.15 0.26 -0.61 -0.55 8.41 7.37 1xnjA1 HIS 79 HA -0.03 0.16 0.66 -0.75 4.63 4.66 1xnjA1 HIS 79 HB2 -0.28 0.05 0.12 -0.04 3.26 3.11 1xnjA1 HIS 79 HB3 -0.10 -0.06 0.15 -0.04 3.20 3.15 1xnjA1 HIS 79 HD2 -0.02 -0.00 -0.06 -0.04 6.97 6.84 1xnjA1 HIS 79 HE1 -0.35 -0.16 0.00 -0.04 7.75 7.20 1xnjA1 GLY 80 H -0.02 0.37 -0.35 -0.55 8.43 7.88 1xnjA1 GLY 80 HA2 0.01 -0.04 0.30 -0.51 4.01 3.78 1xnjA1 GLY 80 HA3 0.03 0.03 0.50 -0.51 4.01 4.06 1xnjA1 ILE 81 H 0.04 0.72 -0.20 -0.55 8.25 8.26 1xnjA1 ILE 81 HA 0.04 0.17 0.94 -0.75 4.18 4.57 1xnjA1 ILE 81 HB 0.08 -0.08 0.07 -0.04 1.89 1.92 1xnjA1 ILE 81 HG12 0.05 0.04 -0.05 -0.04 1.49 1.49 1xnjA1 ILE 81 HG13 0.06 0.04 -0.59 -0.04 1.21 0.68 1xnjA1 ILE 81 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1xnjA1 ILE 81 HD13 0.10 -0.03 -0.02 -0.04 0.88 0.88 1xnjA1 PRO 82 HA 0.06 -0.04 0.58 -0.51 4.44 4.53 1xnjA1 PRO 82 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1xnjA1 PRO 82 HB3 0.07 -0.01 0.02 -0.04 2.02 2.06 1xnjA1 PRO 82 HG2 0.04 0.20 -0.18 -0.04 2.03 2.04 1xnjA1 PRO 82 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 1xnjA1 PRO 82 HD2 0.03 0.09 0.21 -0.04 3.68 3.98 1xnjA1 PRO 82 HD3 0.03 0.17 -0.08 -0.04 3.65 3.73 1xnjA1 CYS 83 H 0.08 0.23 0.27 -0.55 8.50 8.54 1xnjA1 CYS 83 HA 0.09 0.27 0.46 -0.75 4.58 4.65 1xnjA1 CYS 83 HB2 0.03 -0.05 0.15 -0.04 2.97 3.06 1xnjA1 CYS 83 HB3 0.05 0.11 -0.03 -0.04 2.97 3.07 1xnjA1 TYR 84 H 0.04 0.58 0.31 -0.55 8.29 8.66 1xnjA1 TYR 84 HA -0.09 0.07 0.51 -0.75 4.56 4.29 1xnjA1 TYR 84 HB2 -0.08 0.13 -0.15 -0.04 3.06 2.93 1xnjA1 TYR 84 HB3 -0.57 -0.05 -0.02 -0.04 2.98 2.29 1xnjA1 TYR 84 HD2 -0.45 0.05 -0.03 -0.04 7.15 6.68 1xnjA1 TYR 84 HE2 -0.06 -0.04 0.01 -0.04 6.85 6.72 1xnjA1 THR 85 H -1.01 0.19 0.14 -0.55 8.28 7.05 1xnjA1 THR 85 HA -0.23 0.35 1.03 -0.75 4.39 4.78 1xnjA1 THR 85 HB -0.36 -0.04 0.10 -0.04 4.32 3.98 1xnjA1 THR 85 HG23 -0.23 -0.03 -0.24 -0.04 1.22 0.68 1xnjA1 LEU 86 H -0.15 0.85 0.40 -0.55 8.37 8.92 1xnjA1 LEU 86 HA -0.07 0.11 0.95 -0.75 4.35 4.58 1xnjA1 LEU 86 HB2 0.12 -0.06 0.12 -0.04 1.64 1.78 1xnjA1 LEU 86 HB3 0.17 -0.05 0.04 -0.04 1.64 1.76 1xnjA1 LEU 86 HG -0.06 0.07 -0.14 -0.04 1.64 1.47 1xnjA1 LEU 86 HD13 0.15 0.00 -0.12 -0.04 0.93 0.93 1xnjA1 LEU 86 HD23 0.01 0.04 -0.15 -0.04 0.89 0.74 1xnjA1 ASP 87 H -0.08 0.15 0.11 -0.55 8.40 8.03 1xnjA1 ASP 87 HA -1.08 0.25 0.64 -0.75 4.63 3.68 1xnjA1 ASP 87 HB2 -0.39 -0.09 0.23 -0.04 2.71 2.42 1xnjA1 ASP 87 HB3 -0.37 0.16 -0.08 -0.04 2.70 2.38 1xnjA1 GLY 88 H -0.42 0.29 0.21 -0.55 8.43 7.97 1xnjA1 GLY 88 HA2 0.11 0.04 0.51 -0.51 4.01 4.16 1xnjA1 GLY 88 HA3 -0.06 0.11 0.40 -0.51 4.01 3.95 1xnjA1 ASP 89 H -0.09 0.13 -0.09 -0.55 8.40 7.80 1xnjA1 ASP 89 HA -0.01 0.12 0.51 -0.75 4.63 4.49 1xnjA1 ASP 89 HB2 -0.07 0.01 -0.04 -0.04 2.71 2.57 1xnjA1 ASP 89 HB3 -0.03 0.09 0.04 -0.04 2.70 2.76 1xnjA1 ASN 90 H -0.00 0.15 -0.25 -0.55 8.53 7.88 1xnjA1 ASN 90 HA 0.04 0.32 0.75 -0.75 4.76 5.12 1xnjA1 ASN 90 HB2 0.09 0.03 0.19 -0.04 2.88 3.16 1xnjA1 ASN 90 HB3 0.02 0.06 0.05 -0.04 2.79 2.88 1xnjA1 ASN 90 HD21 -0.13 0.32 0.21 -0.04 7.03 7.38 1xnjA1 ASN 90 HD22 0.11 0.01 0.07 -0.04 7.74 7.89 1xnjA1 ILE 91 H 0.10 0.24 0.07 -0.55 8.25 8.10 1xnjA1 ILE 91 HA 0.10 0.13 0.72 -0.75 4.18 4.37 1xnjA1 ILE 91 HB 0.31 0.08 0.12 -0.04 1.89 2.36 1xnjA1 ILE 91 HG12 0.18 -0.09 -0.08 -0.04 1.49 1.46 1xnjA1 ILE 91 HG13 0.33 -0.00 -0.07 -0.04 1.21 1.43 1xnjA1 ILE 91 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1xnjA1 ILE 91 HD13 0.13 0.03 -0.05 -0.04 0.88 0.95 1xnjA1 ARG 92 H 0.11 0.34 0.26 -0.55 8.46 8.63 1xnjA1 ARG 92 HA 0.08 0.04 0.16 -0.75 4.34 3.87 1xnjA1 ARG 92 HB2 0.10 -0.06 0.23 -0.04 1.90 2.12 1xnjA1 ARG 92 HB3 0.05 0.04 0.05 -0.04 1.80 1.90 1xnjA1 ARG 92 HG2 0.05 0.07 -0.08 -0.04 1.67 1.67 1xnjA1 ARG 92 HG3 0.07 0.01 0.04 -0.04 1.67 1.74 1xnjA1 ARG 92 HD2 0.06 0.00 -0.01 -0.04 3.22 3.24 1xnjA1 ARG 92 HD3 0.06 -0.08 0.02 -0.04 3.22 3.19 1xnjA1 GLN 93 H 0.05 0.11 -0.34 -0.55 8.47 7.73 1xnjA1 GLN 93 HA 0.04 0.27 0.86 -0.75 4.36 4.77 1xnjA1 GLN 93 HB2 0.03 0.02 0.00 -0.04 2.15 2.16 1xnjA1 GLN 93 HB3 0.03 0.02 0.15 -0.04 2.02 2.18 1xnjA1 GLN 93 HG2 0.03 -0.08 -0.29 -0.04 2.40 2.02 1xnjA1 GLN 93 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.32 1xnjA1 GLN 93 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1xnjA1 GLN 93 HE22 0.03 0.10 0.04 -0.04 7.69 7.82 1xnjA1 GLY 94 H 0.05 0.38 -0.54 -0.55 8.43 7.78 1xnjA1 GLY 94 HA2 0.04 0.22 0.96 -0.51 4.01 4.72 1xnjA1 GLY 94 HA3 0.05 0.04 0.35 -0.51 4.01 3.95 1xnjA1 LEU 95 H 0.06 0.19 0.23 -0.55 8.37 8.31 1xnjA1 LEU 95 HA 0.04 0.09 0.23 -0.75 4.35 3.96 1xnjA1 LEU 95 HB2 0.07 0.04 0.13 -0.04 1.64 1.85 1xnjA1 LEU 95 HB3 0.07 -0.05 0.13 -0.04 1.64 1.75 1xnjA1 LEU 95 HG 0.04 -0.01 -0.33 -0.04 1.64 1.30 1xnjA1 LEU 95 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1xnjA1 LEU 95 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 1xnjA1 ASN 96 H 0.05 0.47 -0.10 -0.55 8.53 8.41 1xnjA1 ASN 96 HA 0.02 0.17 0.86 -0.75 4.76 5.06 1xnjA1 ASN 96 HB2 0.03 -0.03 -0.09 -0.04 2.88 2.75 1xnjA1 ASN 96 HB3 0.02 -0.02 0.19 -0.04 2.79 2.93 1xnjA1 ASN 96 HD21 -0.06 0.18 0.09 -0.04 7.03 7.20 1xnjA1 ASN 96 HD22 -0.07 -0.08 -0.02 -0.04 7.74 7.54 1xnjA1 LYS 97 H 0.03 0.38 -0.46 -0.55 8.42 7.82 1xnjA1 LYS 97 HA 0.03 0.29 0.27 -0.75 4.32 4.15 1xnjA1 LYS 97 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1xnjA1 LYS 97 HB3 0.03 -0.06 -0.27 -0.04 1.79 1.45 1xnjA1 LYS 97 HG2 0.02 0.19 -0.06 -0.04 1.46 1.58 1xnjA1 LYS 97 HG3 0.02 -0.07 -0.37 -0.04 1.46 1.00 1xnjA1 LYS 97 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1xnjA1 LYS 97 HD3 0.03 0.14 -0.04 -0.04 1.68 1.76 1xnjA1 LYS 97 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1xnjA1 LYS 97 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 1xnjA1 ASN 98 H 0.02 0.15 -0.31 -0.55 8.53 7.83 1xnjA1 ASN 98 HA 0.01 0.17 0.81 -0.75 4.76 4.99 1xnjA1 ASN 98 HB2 0.00 -0.05 0.17 -0.04 2.88 2.96 1xnjA1 ASN 98 HB3 0.01 0.01 0.04 -0.04 2.79 2.81 1xnjA1 ASN 98 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1xnjA1 ASN 98 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1xnjA1 LEU 99 H 0.01 0.42 -0.39 -0.55 8.37 7.86 1xnjA1 LEU 99 HA -0.01 0.06 0.82 -0.75 4.35 4.47 1xnjA1 LEU 99 HB2 0.02 0.16 0.09 -0.04 1.64 1.86 1xnjA1 LEU 99 HB3 0.01 -0.04 0.09 -0.04 1.64 1.65 1xnjA1 LEU 99 HG 0.01 -0.07 -0.21 -0.04 1.64 1.33 1xnjA1 LEU 99 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1xnjA1 LEU 99 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1xnjA1 GLY 100 H -0.04 -0.00 0.05 -0.55 8.43 7.89 1xnjA1 GLY 100 HA2 0.02 0.27 0.70 -0.51 4.01 4.49 1xnjA1 GLY 100 HA3 -0.12 -0.04 0.28 -0.51 4.01 3.62 1xnjA1 PHE 101 H -0.45 0.14 0.13 -0.55 8.34 7.60 1xnjA1 PHE 101 HA 0.04 0.24 0.43 -0.75 4.62 4.57 1xnjA1 PHE 101 HB2 0.04 0.03 0.10 -0.04 3.15 3.28 1xnjA1 PHE 101 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 1xnjA1 PHE 101 HD2 0.03 0.01 -0.18 -0.04 7.28 7.09 1xnjA1 PHE 101 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 1xnjA1 PHE 101 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1xnjA1 SER 102 H -0.23 -0.01 -0.10 -0.55 8.46 7.58 1xnjA1 SER 102 HA 0.06 0.17 0.46 -0.75 4.49 4.43 1xnjA1 SER 102 HB2 -0.03 0.07 0.14 -0.04 3.95 4.09 1xnjA1 SER 102 HB3 -0.16 0.08 0.13 -0.04 3.93 3.94 1xnjA1 PRO 103 HA 0.09 0.12 0.58 -0.51 4.44 4.72 1xnjA1 PRO 103 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1xnjA1 PRO 103 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1xnjA1 PRO 103 HG2 0.03 0.07 0.11 -0.04 2.03 2.20 1xnjA1 PRO 103 HG3 0.07 0.10 0.12 -0.04 2.03 2.28 1xnjA1 PRO 103 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 1xnjA1 PRO 103 HD3 0.10 0.17 0.24 -0.04 3.65 4.12 1xnjA1 GLU 104 H 0.01 0.11 -0.23 -0.55 8.60 7.95 1xnjA1 GLU 104 HA 0.01 0.11 0.29 -0.75 4.29 3.95 1xnjA1 GLU 104 HB2 -0.01 0.00 -0.08 -0.04 2.09 1.97 1xnjA1 GLU 104 HB3 -0.00 0.07 -0.02 -0.04 1.99 1.99 1xnjA1 GLU 104 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.37 1xnjA1 GLU 104 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 1xnjA1 ASP 105 H 0.00 0.04 -0.24 -0.55 8.40 7.66 1xnjA1 ASP 105 HA 0.00 0.11 0.53 -0.75 4.63 4.52 1xnjA1 ASP 105 HB2 -0.02 -0.05 -0.05 -0.04 2.71 2.55 1xnjA1 ASP 105 HB3 -0.00 0.18 0.02 -0.04 2.70 2.86 1xnjA1 ARG 106 H 0.06 0.37 -0.37 -0.55 8.46 7.97 1xnjA1 ARG 106 HA 0.06 0.10 0.29 -0.75 4.34 4.04 1xnjA1 ARG 106 HB2 0.14 0.05 0.10 -0.04 1.90 2.15 1xnjA1 ARG 106 HB3 0.12 -0.07 -0.03 -0.04 1.80 1.77 1xnjA1 ARG 106 HG2 0.11 -0.02 -0.03 -0.04 1.67 1.70 1xnjA1 ARG 106 HG3 0.12 0.15 -0.11 -0.04 1.67 1.79 1xnjA1 ARG 106 HD2 0.18 -0.02 -0.06 -0.04 3.22 3.28 1xnjA1 ARG 106 HD3 0.15 -0.08 -0.02 -0.04 3.22 3.23 1xnjA1 GLU 107 H 0.08 0.52 0.04 -0.55 8.60 8.70 1xnjA1 GLU 107 HA 0.08 -0.03 0.52 -0.75 4.29 4.11 1xnjA1 GLU 107 HB2 0.04 0.17 0.21 -0.04 2.09 2.47 1xnjA1 GLU 107 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 1xnjA1 GLU 107 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1xnjA1 GLU 107 HG3 0.04 -0.03 0.05 -0.04 2.34 2.35 1xnjA1 GLU 108 H 0.03 0.62 -0.23 -0.55 8.60 8.47 1xnjA1 GLU 108 HA 0.02 -0.00 0.42 -0.75 4.29 3.98 1xnjA1 GLU 108 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1xnjA1 GLU 108 HB3 0.01 0.10 0.13 -0.04 1.99 2.19 1xnjA1 GLU 108 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 1xnjA1 GLU 108 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 1xnjA1 ASN 109 H 0.02 0.64 -0.06 -0.55 8.53 8.58 1xnjA1 ASN 109 HA -0.01 0.01 0.58 -0.75 4.76 4.58 1xnjA1 ASN 109 HB2 0.01 0.10 0.16 -0.04 2.88 3.11 1xnjA1 ASN 109 HB3 0.01 0.26 0.28 -0.04 2.79 3.30 1xnjA1 ASN 109 HD21 -0.17 -0.09 -0.11 -0.04 7.03 6.62 1xnjA1 ASN 109 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.62 1xnjA1 VAL 110 H 0.03 0.61 -0.05 -0.55 8.24 8.29 1xnjA1 VAL 110 HA 0.01 0.00 0.37 -0.75 4.13 3.76 1xnjA1 VAL 110 HB 0.10 0.11 0.12 -0.04 2.12 2.41 1xnjA1 VAL 110 HG13 0.30 -0.02 -0.17 -0.04 0.97 1.04 1xnjA1 VAL 110 HG23 0.09 0.01 0.01 -0.04 0.95 1.02 1xnjA1 ARG 111 H 0.05 0.56 -0.06 -0.55 8.46 8.45 1xnjA1 ARG 111 HA 0.05 0.03 0.54 -0.75 4.34 4.20 1xnjA1 ARG 111 HB2 0.02 0.02 0.07 -0.04 1.90 1.96 1xnjA1 ARG 111 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 1xnjA1 ARG 111 HG2 0.03 -0.00 -0.22 -0.04 1.67 1.44 1xnjA1 ARG 111 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1xnjA1 ARG 111 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 1xnjA1 ARG 111 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1xnjA1 ARG 112 H 0.03 0.73 -0.08 -0.55 8.46 8.59 1xnjA1 ARG 112 HA 0.05 0.04 0.42 -0.75 4.34 4.10 1xnjA1 ARG 112 HB2 0.02 0.10 0.15 -0.04 1.90 2.13 1xnjA1 ARG 112 HB3 0.04 -0.05 0.02 -0.04 1.80 1.77 1xnjA1 ARG 112 HG2 0.03 -0.08 0.03 -0.04 1.67 1.61 1xnjA1 ARG 112 HG3 0.02 0.33 0.10 -0.04 1.67 2.08 1xnjA1 ARG 112 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1xnjA1 ARG 112 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1xnjA1 ILE 113 H 0.03 0.44 -0.22 -0.55 8.25 7.96 1xnjA1 ILE 113 HA 0.09 0.00 0.37 -0.75 4.18 3.89 1xnjA1 ILE 113 HB 0.01 0.12 0.10 -0.04 1.89 2.08 1xnjA1 ILE 113 HG12 -0.29 -0.09 -0.06 -0.04 1.49 1.02 1xnjA1 ILE 113 HG13 -0.14 0.05 0.02 -0.04 1.21 1.10 1xnjA1 ILE 113 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1xnjA1 ILE 113 HD13 -1.02 -0.03 -0.20 -0.04 0.88 -0.41 1xnjA1 ALA 114 H 0.25 0.52 -0.14 -0.55 8.40 8.48 1xnjA1 ALA 114 HA 0.53 0.01 0.42 -0.75 4.34 4.55 1xnjA1 ALA 114 HB3 0.08 0.03 0.19 -0.04 1.41 1.68 1xnjA1 GLU 115 H 0.14 0.52 -0.26 -0.55 8.60 8.44 1xnjA1 GLU 115 HA 0.11 0.05 0.13 -0.75 4.29 3.82 1xnjA1 GLU 115 HB2 0.08 0.08 0.09 -0.04 2.09 2.29 1xnjA1 GLU 115 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 1xnjA1 GLU 115 HG2 0.06 0.12 0.04 -0.04 2.34 2.51 1xnjA1 GLU 115 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.24 1xnjA1 VAL 116 H 0.17 0.46 -0.19 -0.55 8.24 8.13 1xnjA1 VAL 116 HA 0.15 0.05 0.58 -0.75 4.13 4.16 1xnjA1 VAL 116 HB 0.21 0.08 0.15 -0.04 2.12 2.51 1xnjA1 VAL 116 HG13 0.36 -0.02 -0.11 -0.04 0.97 1.16 1xnjA1 VAL 116 HG23 0.13 0.05 0.04 -0.04 0.95 1.12 1xnjA1 ALA 117 H 0.31 0.57 -0.11 -0.55 8.40 8.62 1xnjA1 ALA 117 HA 0.38 -0.02 0.34 -0.75 4.34 4.28 1xnjA1 ALA 117 HB3 0.47 0.03 0.03 -0.04 1.41 1.90 1xnjA1 LYS 118 H 0.31 0.57 -0.10 -0.55 8.42 8.65 1xnjA1 LYS 118 HA -0.29 0.03 0.51 -0.75 4.32 3.81 1xnjA1 LYS 118 HB2 -0.25 0.00 -0.01 -0.04 1.87 1.58 1xnjA1 LYS 118 HB3 -0.00 0.10 0.07 -0.04 1.79 1.91 1xnjA1 LYS 118 HG2 -0.10 -0.04 -0.26 -0.04 1.46 1.01 1xnjA1 LYS 118 HG3 -0.28 0.03 -0.05 -0.04 1.46 1.11 1xnjA1 LYS 118 HD2 -0.09 0.16 -0.02 -0.04 1.69 1.70 1xnjA1 LYS 118 HD3 -0.05 -0.07 -0.05 -0.04 1.68 1.48 1xnjA1 LYS 118 HE2 -0.06 -0.01 -0.10 -0.04 2.99 2.78 1xnjA1 LYS 118 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1xnjA1 LEU 119 H 0.08 0.42 -0.28 -0.55 8.37 8.05 1xnjA1 LEU 119 HA -0.04 0.01 0.46 -0.75 4.35 4.03 1xnjA1 LEU 119 HB2 -0.03 0.18 0.14 -0.04 1.64 1.89 1xnjA1 LEU 119 HB3 -0.14 -0.06 0.03 -0.04 1.64 1.43 1xnjA1 LEU 119 HG 0.03 0.36 0.19 -0.04 1.64 2.18 1xnjA1 LEU 119 HD13 0.00 -0.05 0.02 -0.04 0.93 0.87 1xnjA1 LEU 119 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 1xnjA1 PHE 120 H 0.31 0.35 -0.24 -0.55 8.34 8.20 1xnjA1 PHE 120 HA 0.05 0.04 0.41 -0.75 4.62 4.36 1xnjA1 PHE 120 HB2 0.14 0.03 0.08 -0.04 3.15 3.35 1xnjA1 PHE 120 HB3 0.10 0.00 -0.16 -0.04 3.06 2.96 1xnjA1 PHE 120 HD2 0.07 0.12 -0.09 -0.04 7.28 7.34 1xnjA1 PHE 120 HE2 -0.14 -0.02 -0.07 -0.04 7.38 7.11 1xnjA1 PHE 120 HZ -0.29 -0.04 -0.05 -0.04 7.32 6.90 1xnjA1 ALA 121 H 0.23 0.61 -0.02 -0.55 8.40 8.68 1xnjA1 ALA 121 HA 0.13 0.23 0.57 -0.75 4.34 4.51 1xnjA1 ALA 121 HB3 0.15 0.03 -0.04 -0.04 1.41 1.51 1xnjA1 ASP 122 H 0.07 0.62 -0.16 -0.55 8.40 8.39 1xnjA1 ASP 122 HA 0.21 0.02 0.34 -0.75 4.63 4.45 1xnjA1 ASP 122 HB2 -0.01 0.03 0.09 -0.04 2.71 2.79 1xnjA1 ASP 122 HB3 -0.01 0.07 0.10 -0.04 2.70 2.82 1xnjA1 ALA 123 H 0.05 0.31 -0.48 -0.55 8.40 7.75 1xnjA1 ALA 123 HA 0.06 0.02 0.51 -0.75 4.34 4.17 1xnjA1 ALA 123 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.43 1xnjA1 GLY 124 H 0.12 0.39 -0.50 -0.55 8.43 7.90 1xnjA1 GLY 124 HA2 -0.49 -0.12 0.29 -0.51 4.01 3.19 1xnjA1 GLY 124 HA3 0.02 0.09 0.64 -0.51 4.01 4.26 1xnjA1 LEU 125 H 0.08 0.44 0.02 -0.55 8.37 8.37 1xnjA1 LEU 125 HA 0.05 0.24 0.53 -0.75 4.35 4.42 1xnjA1 LEU 125 HB2 0.27 0.04 -0.09 -0.04 1.64 1.82 1xnjA1 LEU 125 HB3 0.22 -0.04 -0.42 -0.04 1.64 1.36 1xnjA1 LEU 125 HG 0.12 0.00 -0.37 -0.04 1.64 1.35 1xnjA1 LEU 125 HD13 0.09 0.00 -0.30 -0.04 0.93 0.68 1xnjA1 LEU 125 HD23 0.30 -0.03 -0.24 -0.04 0.89 0.88 1xnjA1 VAL 126 H 0.06 0.62 0.15 -0.55 8.24 8.51 1xnjA1 VAL 126 HA 0.09 0.12 0.80 -0.75 4.13 4.39 1xnjA1 VAL 126 HB 0.06 -0.02 0.17 -0.04 2.12 2.29 1xnjA1 VAL 126 HG13 0.08 -0.04 -0.22 -0.04 0.97 0.74 1xnjA1 VAL 126 HG23 0.05 0.05 -0.03 -0.04 0.95 0.98 1xnjA1 CYS 127 H 0.14 0.72 0.30 -0.55 8.50 9.12 1xnjA1 CYS 127 HA 0.05 0.20 0.83 -0.75 4.58 4.90 1xnjA1 CYS 127 HB2 0.27 -0.01 -0.01 -0.04 2.97 3.18 1xnjA1 CYS 127 HB3 0.23 0.00 0.19 -0.04 2.97 3.35 1xnjA1 ILE 128 H -0.06 0.97 0.51 -0.55 8.25 9.11 1xnjA1 ILE 128 HA -0.01 0.26 1.24 -0.75 4.18 4.92 1xnjA1 ILE 128 HB -0.11 -0.08 0.11 -0.04 1.89 1.77 1xnjA1 ILE 128 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 1xnjA1 ILE 128 HG13 -0.00 0.03 -0.33 -0.04 1.21 0.87 1xnjA1 ILE 128 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.68 1xnjA1 ILE 128 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.69 1xnjA1 THR 129 H -0.11 0.84 0.44 -0.55 8.28 8.90 1xnjA1 THR 129 HA -0.16 0.24 1.36 -0.75 4.39 5.09 1xnjA1 THR 129 HB -0.29 -0.06 0.03 -0.04 4.32 3.96 1xnjA1 THR 129 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 1xnjA1 SER 130 H -0.42 0.61 0.26 -0.55 8.46 8.36 1xnjA1 SER 130 HA -0.30 0.25 1.05 -0.75 4.49 4.73 1xnjA1 SER 130 HB2 -0.26 0.06 -0.13 -0.04 3.95 3.57 1xnjA1 SER 130 HB3 -0.42 -0.10 0.22 -0.04 3.93 3.58 1xnjA1 PHE 131 H -0.23 0.51 0.02 -0.55 8.34 8.09 1xnjA1 PHE 131 HA -0.11 0.09 0.76 -0.75 4.62 4.61 1xnjA1 PHE 131 HB2 -0.20 0.06 -0.04 -0.04 3.15 2.93 1xnjA1 PHE 131 HB3 -0.06 -0.11 0.04 -0.04 3.06 2.90 1xnjA1 PHE 131 HD2 -0.25 -0.00 -0.14 -0.04 7.28 6.85 1xnjA1 PHE 131 HE2 -0.11 0.01 -0.25 -0.04 7.38 6.99 1xnjA1 PHE 131 HZ -0.06 0.04 -0.28 -0.04 7.32 6.98 1xnjA1 ILE 132 H 0.09 0.11 0.09 -0.55 8.25 8.00 1xnjA1 ILE 132 HA 0.06 0.28 0.36 -0.75 4.18 4.13 1xnjA1 ILE 132 HB 0.08 -0.09 0.10 -0.04 1.89 1.94 1xnjA1 ILE 132 HG12 -0.01 0.23 0.03 -0.04 1.49 1.70 1xnjA1 ILE 132 HG13 0.02 -0.08 0.08 -0.04 1.21 1.18 1xnjA1 ILE 132 HG23 0.11 -0.01 -0.27 -0.04 0.93 0.71 1xnjA1 ILE 132 HD13 0.02 -0.01 0.04 -0.04 0.88 0.88 1xnjA1 SER 133 H 0.16 -0.02 -0.24 -0.55 8.46 7.81 1xnjA1 SER 133 HA 0.15 -0.04 0.24 -0.75 4.49 4.08 1xnjA1 SER 133 HB2 0.50 -0.05 0.06 -0.04 3.95 4.42 1xnjA1 SER 133 HB3 0.46 -0.03 -0.05 -0.04 3.93 4.26 1xnjA1 PRO 134 HA -0.21 0.14 0.12 -0.51 4.44 3.98 1xnjA1 PRO 134 HB2 -0.56 0.13 -0.01 -0.04 2.28 1.80 1xnjA1 PRO 134 HB3 0.06 -0.01 0.02 -0.04 2.02 2.06 1xnjA1 PRO 134 HG2 -0.88 0.05 0.00 -0.04 2.03 1.16 1xnjA1 PRO 134 HG3 -0.15 0.03 -0.02 -0.04 2.03 1.85 1xnjA1 PRO 134 HD2 -0.19 0.07 0.07 -0.04 3.68 3.59 1xnjA1 PRO 134 HD3 -0.01 -0.01 0.00 -0.04 3.65 3.59 1xnjA1 TYR 135 H -0.22 0.05 -0.20 -0.55 8.29 7.38 1xnjA1 TYR 135 HA -0.12 0.33 1.08 -0.75 4.56 5.08 1xnjA1 TYR 135 HB2 -0.02 -0.13 0.06 -0.04 3.06 2.92 1xnjA1 TYR 135 HB3 -0.04 -0.00 0.06 -0.04 2.98 2.95 1xnjA1 TYR 135 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 1xnjA1 TYR 135 HE2 0.03 0.07 -0.03 -0.04 6.85 6.88 1xnjA1 THR 136 H -0.01 0.27 0.20 -0.55 8.28 8.18 1xnjA1 THR 136 HA -0.05 0.08 0.47 -0.75 4.39 4.13 1xnjA1 THR 136 HB -0.03 -0.08 0.16 -0.04 4.32 4.34 1xnjA1 THR 136 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.13 1xnjA1 GLN 137 H -0.00 0.12 -0.08 -0.55 8.47 7.96 1xnjA1 GLN 137 HA -0.04 0.07 0.31 -0.75 4.36 3.94 1xnjA1 GLN 137 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 1xnjA1 GLN 137 HB3 0.00 -0.08 0.03 -0.04 2.02 1.93 1xnjA1 GLN 137 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.28 1xnjA1 GLN 137 HG3 -0.03 0.02 -0.19 -0.04 2.39 2.15 1xnjA1 GLN 137 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.91 1xnjA1 GLN 137 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.59 1xnjA1 ASP 138 H 0.06 0.07 -0.24 -0.55 8.40 7.73 1xnjA1 ASP 138 HA -0.02 0.07 0.54 -0.75 4.63 4.46 1xnjA1 ASP 138 HB2 0.10 0.16 0.10 -0.04 2.71 3.04 1xnjA1 ASP 138 HB3 0.08 0.02 -0.03 -0.04 2.70 2.73 1xnjA1 ARG 139 H -0.04 0.47 0.00 -0.55 8.46 8.35 1xnjA1 ARG 139 HA -0.48 0.04 0.52 -0.75 4.34 3.67 1xnjA1 ARG 139 HB2 -0.08 0.00 0.10 -0.04 1.90 1.89 1xnjA1 ARG 139 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.56 1xnjA1 ARG 139 HG2 0.22 -0.05 -0.02 -0.04 1.67 1.78 1xnjA1 ARG 139 HG3 0.08 0.07 -0.06 -0.04 1.67 1.72 1xnjA1 ARG 139 HD2 0.30 -0.04 -0.07 -0.04 3.22 3.36 1xnjA1 ARG 139 HD3 0.25 0.34 0.02 -0.04 3.22 3.79 1xnjA1 ASN 140 H -0.13 0.67 0.04 -0.55 8.53 8.57 1xnjA1 ASN 140 HA -0.20 0.02 0.54 -0.75 4.76 4.36 1xnjA1 ASN 140 HB2 -0.09 0.09 0.06 -0.04 2.88 2.90 1xnjA1 ASN 140 HB3 -0.10 -0.02 0.02 -0.04 2.79 2.65 1xnjA1 ASN 140 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 1xnjA1 ASN 140 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.60 1xnjA1 ASN 141 H -0.15 0.50 -0.24 -0.55 8.53 8.09 1xnjA1 ASN 141 HA -0.14 -0.01 0.35 -0.75 4.76 4.21 1xnjA1 ASN 141 HB2 -0.08 0.02 0.12 -0.04 2.88 2.89 1xnjA1 ASN 141 HB3 -0.11 0.11 0.19 -0.04 2.79 2.94 1xnjA1 ASN 141 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 1xnjA1 ASN 141 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.63 1xnjA1 ALA 142 H -0.34 0.51 -0.06 -0.55 8.40 7.96 1xnjA1 ALA 142 HA -0.24 -0.01 0.45 -0.75 4.34 3.78 1xnjA1 ALA 142 HB3 -0.81 0.03 0.12 -0.04 1.41 0.71 1xnjA1 ARG 143 H -0.84 0.64 -0.16 -0.55 8.46 7.55 1xnjA1 ARG 143 HA -2.00 0.03 0.48 -0.75 4.34 2.09 1xnjA1 ARG 143 HB2 -0.81 -0.00 0.10 -0.04 1.90 1.15 1xnjA1 ARG 143 HB3 -0.44 0.11 0.23 -0.04 1.80 1.66 1xnjA1 ARG 143 HG2 -0.27 -0.04 -0.14 -0.04 1.67 1.19 1xnjA1 ARG 143 HG3 -0.27 0.02 0.05 -0.04 1.67 1.43 1xnjA1 ARG 143 HD2 -0.14 -0.03 0.03 -0.04 3.22 3.04 1xnjA1 ARG 143 HD3 -0.06 0.02 0.01 -0.04 3.22 3.14 1xnjA1 GLN 144 H -0.30 0.60 -0.01 -0.55 8.47 8.22 1xnjA1 GLN 144 HA -0.13 -0.05 0.32 -0.75 4.36 3.74 1xnjA1 GLN 144 HB2 -0.14 0.05 0.11 -0.04 2.15 2.14 1xnjA1 GLN 144 HB3 -0.11 0.07 0.06 -0.04 2.02 2.00 1xnjA1 GLN 144 HG2 -0.07 -0.04 -0.01 -0.04 2.40 2.24 1xnjA1 GLN 144 HG3 -0.07 0.01 -0.05 -0.04 2.39 2.24 1xnjA1 GLN 144 HE21 -0.06 0.02 -0.05 -0.04 6.97 6.85 1xnjA1 GLN 144 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.56 1xnjA1 ILE 145 H -0.13 0.56 -0.19 -0.55 8.25 7.94 1xnjA1 ILE 145 HA -0.03 -0.02 0.43 -0.75 4.18 3.81 1xnjA1 ILE 145 HB 0.03 0.20 0.15 -0.04 1.89 2.23 1xnjA1 ILE 145 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.39 1xnjA1 ILE 145 HG13 -0.05 0.06 -0.00 -0.04 1.21 1.18 1xnjA1 ILE 145 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.75 1xnjA1 ILE 145 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.74 1xnjA1 HIS 146 H 0.02 0.48 -0.34 -0.55 8.41 8.02 1xnjA1 HIS 146 HA 0.01 0.03 0.33 -0.75 4.63 4.25 1xnjA1 HIS 146 HB2 -0.16 0.11 0.22 -0.04 3.26 3.39 1xnjA1 HIS 146 HB3 0.06 0.19 -0.17 -0.04 3.20 3.24 1xnjA1 HIS 146 HD2 0.23 0.13 -0.12 -0.04 6.97 7.16 1xnjA1 HIS 146 HE1 0.21 0.11 0.05 -0.04 7.75 8.08 1xnjA1 GLU 147 H -0.05 0.61 0.17 -0.55 8.60 8.79 1xnjA1 GLU 147 HA 0.01 0.11 0.34 -0.75 4.29 3.99 1xnjA1 GLU 147 HB2 -0.07 -0.04 0.00 -0.04 2.09 1.94 1xnjA1 GLU 147 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.95 1xnjA1 GLU 147 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 1xnjA1 GLU 147 HG3 -0.09 0.09 0.04 -0.04 2.34 2.34 1xnjA1 GLY 148 H -0.04 0.37 -0.48 -0.55 8.43 7.74 1xnjA1 GLY 148 HA2 -0.03 0.02 0.46 -0.51 4.01 3.96 1xnjA1 GLY 148 HA3 -0.04 0.07 0.24 -0.51 4.01 3.77 1xnjA1 ALA 149 H -0.03 0.37 -0.35 -0.55 8.40 7.85 1xnjA1 ALA 149 HA -0.03 0.16 0.77 -0.75 4.34 4.48 1xnjA1 ALA 149 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.45 1xnjA1 SER 150 H -0.01 0.19 -0.40 -0.55 8.46 7.69 1xnjA1 SER 150 HA 0.01 0.04 0.22 -0.75 4.49 4.00 1xnjA1 SER 150 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1xnjA1 SER 150 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 1xnjA1 LEU 151 H 0.03 0.52 -0.19 -0.55 8.37 8.18 1xnjA1 LEU 151 HA 0.12 0.25 0.75 -0.75 4.35 4.71 1xnjA1 LEU 151 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.52 1xnjA1 LEU 151 HB3 0.10 0.01 -0.07 -0.04 1.64 1.64 1xnjA1 LEU 151 HG 0.03 0.10 -0.45 -0.04 1.64 1.28 1xnjA1 LEU 151 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.74 1xnjA1 LEU 151 HD23 0.23 0.01 -0.21 -0.04 0.89 0.88 1xnjA1 PRO 152 HA -0.11 -0.01 0.59 -0.51 4.44 4.40 1xnjA1 PRO 152 HB2 -0.30 -0.02 0.01 -0.04 2.28 1.92 1xnjA1 PRO 152 HB3 -0.19 0.01 0.06 -0.04 2.02 1.86 1xnjA1 PRO 152 HG2 0.11 0.18 0.05 -0.04 2.03 2.34 1xnjA1 PRO 152 HG3 0.08 0.01 0.03 -0.04 2.03 2.11 1xnjA1 PRO 152 HD2 0.11 0.30 0.29 -0.04 3.68 4.33 1xnjA1 PRO 152 HD3 0.13 0.24 0.23 -0.04 3.65 4.21 1xnjA1 PHE 153 H -0.19 0.21 0.21 -0.55 8.34 8.02 1xnjA1 PHE 153 HA -0.22 0.22 0.88 -0.75 4.62 4.74 1xnjA1 PHE 153 HB2 -0.09 0.12 -0.13 -0.04 3.15 3.00 1xnjA1 PHE 153 HB3 -0.15 -0.05 0.15 -0.04 3.06 2.97 1xnjA1 PHE 153 HD2 -0.56 0.02 -0.14 -0.04 7.28 6.56 1xnjA1 PHE 153 HE2 -0.39 -0.05 -0.15 -0.04 7.38 6.75 1xnjA1 PHE 153 HZ -1.29 -0.04 -0.10 -0.04 7.32 5.85 1xnjA1 PHE 154 H -0.44 0.60 0.25 -0.55 8.34 8.20 1xnjA1 PHE 154 HA -0.01 0.12 0.83 -0.75 4.62 4.81 1xnjA1 PHE 154 HB2 -0.07 -0.03 0.21 -0.04 3.15 3.22 1xnjA1 PHE 154 HB3 -0.02 -0.02 -0.06 -0.04 3.06 2.92 1xnjA1 PHE 154 HD2 0.01 -0.00 -0.17 -0.04 7.28 7.08 1xnjA1 PHE 154 HE2 0.04 0.06 -0.14 -0.04 7.38 7.30 1xnjA1 PHE 154 HZ 0.05 0.14 -0.10 -0.04 7.32 7.36 1xnjA1 GLU 155 H 0.12 0.19 0.20 -0.55 8.60 8.56 1xnjA1 GLU 155 HA 0.11 0.27 0.77 -0.75 4.29 4.69 1xnjA1 GLU 155 HB2 0.22 0.04 0.08 -0.04 2.09 2.39 1xnjA1 GLU 155 HB3 0.14 -0.13 0.25 -0.04 1.99 2.21 1xnjA1 GLU 155 HG2 0.19 -0.01 -0.16 -0.04 2.34 2.31 1xnjA1 GLU 155 HG3 0.23 0.08 -0.03 -0.04 2.34 2.58 1xnjA1 VAL 156 H 0.17 0.86 0.31 -0.55 8.24 9.03 1xnjA1 VAL 156 HA 0.12 0.19 0.86 -0.75 4.13 4.55 1xnjA1 VAL 156 HB 0.06 0.01 -0.02 -0.04 2.12 2.13 1xnjA1 VAL 156 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 1xnjA1 VAL 156 HG23 0.05 0.02 -0.31 -0.04 0.95 0.67 1xnjA1 PHE 157 H 0.25 0.72 0.31 -0.55 8.34 9.06 1xnjA1 PHE 157 HA 0.11 0.18 0.62 -0.75 4.62 4.76 1xnjA1 PHE 157 HB2 0.10 0.01 0.09 -0.04 3.15 3.31 1xnjA1 PHE 157 HB3 0.06 -0.01 0.32 -0.04 3.06 3.40 1xnjA1 PHE 157 HD2 0.09 0.15 -0.05 -0.04 7.28 7.43 1xnjA1 PHE 157 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1xnjA1 PHE 157 HZ 0.09 -0.05 -0.07 -0.04 7.32 7.24 1xnjA1 VAL 158 H 0.13 0.49 0.35 -0.55 8.24 8.66 1xnjA1 VAL 158 HA -0.16 0.12 0.81 -0.75 4.13 4.14 1xnjA1 VAL 158 HB -0.04 0.08 0.10 -0.04 2.12 2.22 1xnjA1 VAL 158 HG13 -0.10 -0.07 -0.16 -0.04 0.97 0.60 1xnjA1 VAL 158 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1xnjA1 ASP 159 H -0.43 0.66 0.32 -0.55 8.40 8.39 1xnjA1 ASP 159 HA -0.68 0.03 0.67 -0.75 4.63 3.90 1xnjA1 ASP 159 HB2 -1.69 0.07 -0.03 -0.04 2.71 1.02 1xnjA1 ASP 159 HB3 -0.46 -0.01 0.08 -0.04 2.70 2.27 1xnjA1 ALA 160 H -0.18 0.17 0.11 -0.55 8.40 7.95 1xnjA1 ALA 160 HA -0.10 0.17 0.83 -0.75 4.34 4.48 1xnjA1 ALA 160 HB3 -0.10 -0.02 -0.05 -0.04 1.41 1.20 1xnjA1 PRO 161 HA -0.01 0.10 0.25 -0.51 4.44 4.27 1xnjA1 PRO 161 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 1xnjA1 PRO 161 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1xnjA1 PRO 161 HG2 -0.01 0.08 0.03 -0.04 2.03 2.09 1xnjA1 PRO 161 HG3 -0.00 0.05 0.00 -0.04 2.03 2.03 1xnjA1 PRO 161 HD2 -0.05 0.13 0.12 -0.04 3.68 3.84 1xnjA1 PRO 161 HD3 -0.07 0.16 0.00 -0.04 3.65 3.70 1xnjA1 GLU 191 HA 0.09 0.03 0.11 -0.75 4.29 3.76 1xnjA1 GLU 191 HB2 0.13 -0.02 0.09 -0.04 2.09 2.25 1xnjA1 GLU 191 HB3 0.09 -0.00 0.05 -0.04 1.99 2.09 1xnjA1 GLU 191 HG2 0.15 -0.01 -0.06 -0.04 2.34 2.38 1xnjA1 GLU 191 HG3 0.39 -0.04 -0.08 -0.04 2.34 2.57 1xnjA1 TYR 192 H 0.18 0.11 0.08 -0.55 8.29 8.11 1xnjA1 TYR 192 HA -0.03 0.03 0.74 -0.75 4.56 4.55 1xnjA1 TYR 192 HB2 0.01 -0.03 0.08 -0.04 3.06 3.07 1xnjA1 TYR 192 HB3 0.04 -0.02 0.03 -0.04 2.98 2.98 1xnjA1 TYR 192 HD2 0.01 -0.07 -0.22 -0.04 7.15 6.83 1xnjA1 TYR 192 HE2 -0.13 0.15 -0.20 -0.04 6.85 6.64 1xnjA1 GLU 193 H -0.71 0.68 0.24 -0.55 8.60 8.26 1xnjA1 GLU 193 HA -0.12 0.12 0.87 -0.75 4.29 4.40 1xnjA1 GLU 193 HB2 -0.16 -0.12 0.33 -0.04 2.09 2.10 1xnjA1 GLU 193 HB3 -0.10 0.00 0.06 -0.04 1.99 1.92 1xnjA1 GLU 193 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.26 1xnjA1 GLU 193 HG3 0.04 0.20 -0.18 -0.04 2.34 2.36 1xnjA1 LYS 194 H -0.08 0.12 0.04 -0.55 8.42 7.95 1xnjA1 LYS 194 HA -0.35 0.03 0.27 -0.75 4.32 3.52 1xnjA1 LYS 194 HB2 -0.06 -0.04 0.02 -0.04 1.87 1.75 1xnjA1 LYS 194 HB3 -0.27 0.14 -0.05 -0.04 1.79 1.57 1xnjA1 LYS 194 HG2 0.20 -0.03 -0.04 -0.04 1.46 1.55 1xnjA1 LYS 194 HG3 0.14 -0.01 0.01 -0.04 1.46 1.56 1xnjA1 LYS 194 HD2 0.13 0.02 -0.02 -0.04 1.69 1.78 1xnjA1 LYS 194 HD3 0.40 0.02 -0.03 -0.04 1.68 2.03 1xnjA1 LYS 194 HE2 0.26 -0.05 -0.04 -0.04 2.99 3.12 1xnjA1 LYS 194 HE3 0.16 0.00 -0.01 -0.04 2.99 3.10 1xnjA1 PRO 195 HA -0.11 -0.02 0.52 -0.51 4.44 4.32 1xnjA1 PRO 195 HB2 -0.04 0.05 -0.10 -0.04 2.28 2.15 1xnjA1 PRO 195 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 1xnjA1 PRO 195 HG2 -0.24 0.01 0.03 -0.04 2.03 1.79 1xnjA1 PRO 195 HG3 -0.06 0.07 -0.01 -0.04 2.03 1.99 1xnjA1 PRO 195 HD2 -1.28 0.03 0.17 -0.04 3.68 2.56 1xnjA1 PRO 195 HD3 -0.35 0.22 0.13 -0.04 3.65 3.60 1xnjA1 GLU 196 H -0.04 0.06 0.14 -0.55 8.60 8.21 1xnjA1 GLU 196 HA -0.01 0.12 0.45 -0.75 4.29 4.09 1xnjA1 GLU 196 HB2 -0.02 -0.07 0.15 -0.04 2.09 2.10 1xnjA1 GLU 196 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1xnjA1 GLU 196 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1xnjA1 GLU 196 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1xnjA1 ALA 197 H 0.00 -0.04 -0.15 -0.55 8.40 7.67 1xnjA1 ALA 197 HA 0.04 0.29 0.83 -0.75 4.34 4.74 1xnjA1 ALA 197 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 1xnjA1 PRO 198 HA 0.10 0.03 0.55 -0.51 4.44 4.61 1xnjA1 PRO 198 HB2 0.16 0.13 0.05 -0.04 2.28 2.57 1xnjA1 PRO 198 HB3 0.11 -0.07 -0.00 -0.04 2.02 2.02 1xnjA1 PRO 198 HG2 0.13 0.02 -0.18 -0.04 2.03 1.95 1xnjA1 PRO 198 HG3 0.17 0.04 -0.07 -0.04 2.03 2.13 1xnjA1 PRO 198 HD2 0.07 0.19 -0.11 -0.04 3.68 3.79 1xnjA1 PRO 198 HD3 0.04 0.11 -0.55 -0.04 3.65 3.20 1xnjA1 GLU 199 H 0.12 0.21 0.31 -0.55 8.60 8.70 1xnjA1 GLU 199 HA 0.09 0.13 0.61 -0.75 4.29 4.36 1xnjA1 GLU 199 HB2 0.17 -0.07 0.16 -0.04 2.09 2.32 1xnjA1 GLU 199 HB3 0.13 0.04 0.03 -0.04 1.99 2.15 1xnjA1 GLU 199 HG2 0.22 0.05 0.07 -0.04 2.34 2.64 1xnjA1 GLU 199 HG3 0.12 0.05 0.03 -0.04 2.34 2.49 1xnjA1 LEU 200 H 0.10 0.31 0.08 -0.55 8.37 8.31 1xnjA1 LEU 200 HA 0.04 0.19 0.62 -0.75 4.35 4.45 1xnjA1 LEU 200 HB2 0.01 0.01 -0.26 -0.04 1.64 1.35 1xnjA1 LEU 200 HB3 0.02 -0.12 -0.18 -0.04 1.64 1.32 1xnjA1 LEU 200 HG -0.01 -0.04 -0.17 -0.04 1.64 1.38 1xnjA1 LEU 200 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 1xnjA1 LEU 200 HD23 -0.06 -0.01 -0.33 -0.04 0.89 0.45 1xnjA1 VAL 201 H 0.03 0.29 0.05 -0.55 8.24 8.07 1xnjA1 VAL 201 HA 0.06 0.18 0.90 -0.75 4.13 4.52 1xnjA1 VAL 201 HB 0.02 -0.00 0.17 -0.04 2.12 2.27 1xnjA1 VAL 201 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.83 1xnjA1 VAL 201 HG23 0.14 0.02 -0.11 -0.04 0.95 0.96 1xnjA1 LEU 202 H -0.07 0.51 0.07 -0.55 8.37 8.34 1xnjA1 LEU 202 HA -0.06 0.16 0.77 -0.75 4.35 4.46 1xnjA1 LEU 202 HB2 -0.08 -0.01 0.02 -0.04 1.64 1.54 1xnjA1 LEU 202 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.43 1xnjA1 LEU 202 HG -0.03 -0.01 -0.27 -0.04 1.64 1.29 1xnjA1 LEU 202 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 1xnjA1 LEU 202 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.72 1xnjA1 LYS 203 H -0.07 0.26 0.04 -0.55 8.42 8.09 1xnjA1 LYS 203 HA -0.14 0.39 0.75 -0.75 4.32 4.57 1xnjA1 LYS 203 HB2 -0.06 -0.03 0.25 -0.04 1.87 1.99 1xnjA1 LYS 203 HB3 -0.07 -0.01 0.16 -0.04 1.79 1.83 1xnjA1 LYS 203 HG2 -0.07 0.01 -0.07 -0.04 1.46 1.28 1xnjA1 LYS 203 HG3 -0.04 0.04 0.04 -0.04 1.46 1.45 1xnjA1 LYS 203 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 1xnjA1 LYS 203 HD3 -0.11 0.08 -0.01 -0.04 1.68 1.60 1xnjA1 LYS 203 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.93 1xnjA1 LYS 203 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1xnjA1 THR 204 H -0.12 0.32 -0.02 -0.55 8.28 7.91 1xnjA1 THR 204 HA -0.07 0.20 0.23 -0.75 4.39 4.00 1xnjA1 THR 204 HB -0.07 -0.00 -0.03 -0.04 4.32 4.18 1xnjA1 THR 204 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.07 1xnjA1 ASP 205 H -0.08 0.08 -0.21 -0.55 8.40 7.65 1xnjA1 ASP 205 HA -0.05 0.10 0.55 -0.75 4.63 4.47 1xnjA1 ASP 205 HB2 -0.06 -0.04 0.08 -0.04 2.71 2.65 1xnjA1 ASP 205 HB3 -0.04 0.05 -0.05 -0.04 2.70 2.62 1xnjA1 SER 206 H -0.05 0.28 -0.33 -0.55 8.46 7.82 1xnjA1 SER 206 HA -0.03 0.17 0.77 -0.75 4.49 4.65 1xnjA1 SER 206 HB2 -0.03 0.00 -0.00 -0.04 3.95 3.88 1xnjA1 SER 206 HB3 -0.04 -0.09 0.02 -0.04 3.93 3.78 1xnjA1 CYS 207 H -0.04 0.43 0.15 -0.55 8.50 8.49 1xnjA1 CYS 207 HA -0.03 0.23 0.76 -0.75 4.58 4.79 1xnjA1 CYS 207 HB2 -0.03 0.02 -0.11 -0.04 2.97 2.81 1xnjA1 CYS 207 HB3 -0.03 0.03 0.12 -0.04 2.97 3.05 1xnjA1 ASP 208 H -0.02 0.12 0.10 -0.55 8.40 8.05 1xnjA1 ASP 208 HA -0.03 0.17 0.33 -0.75 4.63 4.35 1xnjA1 ASP 208 HB2 -0.02 -0.06 0.12 -0.04 2.71 2.71 1xnjA1 ASP 208 HB3 -0.02 0.11 0.09 -0.04 2.70 2.84 1xnjA1 VAL 209 H -0.03 0.19 0.15 -0.55 8.24 8.01 1xnjA1 VAL 209 HA -0.04 0.08 0.33 -0.75 4.13 3.74 1xnjA1 VAL 209 HB -0.03 0.02 0.13 -0.04 2.12 2.20 1xnjA1 VAL 209 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.72 1xnjA1 VAL 209 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 1xnjA1 ASN 210 H -0.02 0.10 -0.09 -0.55 8.53 7.99 1xnjA1 ASN 210 HA -0.02 0.12 0.30 -0.75 4.76 4.42 1xnjA1 ASN 210 HB2 -0.00 -0.03 0.02 -0.04 2.88 2.82 1xnjA1 ASN 210 HB3 0.01 0.14 0.02 -0.04 2.79 2.92 1xnjA1 ASN 210 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1xnjA1 ASN 210 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1xnjA1 ASP 211 H -0.03 0.11 -0.48 -0.55 8.40 7.46 1xnjA1 ASP 211 HA -0.03 0.16 0.35 -0.75 4.63 4.36 1xnjA1 ASP 211 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 1xnjA1 ASP 211 HB3 -0.03 0.02 -0.25 -0.04 2.70 2.39 1xnjA1 CYS 212 H -0.04 0.42 -0.11 -0.55 8.50 8.22 1xnjA1 CYS 212 HA -0.06 0.01 0.54 -0.75 4.58 4.32 1xnjA1 CYS 212 HB2 -0.05 0.22 0.19 -0.04 2.97 3.28 1xnjA1 CYS 212 HB3 -0.06 -0.06 -0.07 -0.04 2.97 2.74 1xnjA1 VAL 213 H -0.06 0.58 -0.12 -0.55 8.24 8.09 1xnjA1 VAL 213 HA -0.11 0.00 0.21 -0.75 4.13 3.48 1xnjA1 VAL 213 HB -0.07 0.09 0.03 -0.04 2.12 2.12 1xnjA1 VAL 213 HG13 -0.18 0.03 -0.23 -0.04 0.97 0.55 1xnjA1 VAL 213 HG23 -0.05 0.03 -0.09 -0.04 0.95 0.79 1xnjA1 GLN 214 H -0.09 0.40 -0.27 -0.55 8.47 7.96 1xnjA1 GLN 214 HA -0.19 0.09 0.53 -0.75 4.36 4.04 1xnjA1 GLN 214 HB2 -0.06 0.07 0.21 -0.04 2.15 2.34 1xnjA1 GLN 214 HB3 -0.06 0.01 -0.12 -0.04 2.02 1.82 1xnjA1 GLN 214 HG2 -0.03 0.05 0.02 -0.04 2.40 2.40 1xnjA1 GLN 214 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.28 1xnjA1 GLN 214 HE21 -0.05 0.05 -0.02 -0.04 6.97 6.90 1xnjA1 GLN 214 HE22 -0.05 -0.04 -0.05 -0.04 7.69 7.52 1xnjA1 GLN 215 H -0.08 0.45 -0.21 -0.55 8.47 8.08 1xnjA1 GLN 215 HA -0.07 0.05 0.59 -0.75 4.36 4.17 1xnjA1 GLN 215 HB2 -0.06 0.17 0.20 -0.04 2.15 2.42 1xnjA1 GLN 215 HB3 -0.05 -0.07 0.00 -0.04 2.02 1.86 1xnjA1 GLN 215 HG2 -0.04 -0.02 0.06 -0.04 2.40 2.36 1xnjA1 GLN 215 HG3 -0.05 0.17 0.10 -0.04 2.39 2.57 1xnjA1 GLN 215 HE21 -0.03 0.06 0.08 -0.04 6.97 7.04 1xnjA1 GLN 215 HE22 -0.03 -0.00 0.03 -0.04 7.69 7.66 1xnjA1 VAL 216 H -0.12 0.38 -0.29 -0.55 8.24 7.66 1xnjA1 VAL 216 HA -0.12 0.02 0.31 -0.75 4.13 3.59 1xnjA1 VAL 216 HB -0.14 0.18 0.04 -0.04 2.12 2.16 1xnjA1 VAL 216 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.65 1xnjA1 VAL 216 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 1xnjA1 VAL 217 H -0.21 0.43 -0.17 -0.55 8.24 7.74 1xnjA1 VAL 217 HA -0.20 0.04 0.34 -0.75 4.13 3.55 1xnjA1 VAL 217 HB -0.32 0.02 0.21 -0.04 2.12 1.99 1xnjA1 VAL 217 HG13 -0.21 0.02 -0.17 -0.04 0.97 0.57 1xnjA1 VAL 217 HG23 -0.88 0.04 -0.00 -0.04 0.95 0.06 1xnjA1 GLU 218 H -0.13 0.59 -0.21 -0.55 8.60 8.31 1xnjA1 GLU 218 HA -0.07 0.08 0.37 -0.75 4.29 3.91 1xnjA1 GLU 218 HB2 -0.07 0.08 0.16 -0.04 2.09 2.22 1xnjA1 GLU 218 HB3 -0.06 -0.05 -0.13 -0.04 1.99 1.71 1xnjA1 GLU 218 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.27 1xnjA1 GLU 218 HG3 -0.06 0.07 0.04 -0.04 2.34 2.36 1xnjA1 LEU 219 H -0.12 0.45 -0.30 -0.55 8.37 7.84 1xnjA1 LEU 219 HA -0.10 -0.00 0.38 -0.75 4.35 3.87 1xnjA1 LEU 219 HB2 -0.11 -0.00 0.09 -0.04 1.64 1.57 1xnjA1 LEU 219 HB3 -0.20 0.18 0.13 -0.04 1.64 1.71 1xnjA1 LEU 219 HG -0.52 0.02 -0.35 -0.04 1.64 0.75 1xnjA1 LEU 219 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.84 1xnjA1 LEU 219 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.53 1xnjA1 LEU 220 H -0.20 0.52 -0.30 -0.55 8.37 7.85 1xnjA1 LEU 220 HA -0.34 0.01 0.32 -0.75 4.35 3.59 1xnjA1 LEU 220 HB2 -0.12 0.18 0.06 -0.04 1.64 1.71 1xnjA1 LEU 220 HB3 -0.08 -0.08 -0.02 -0.04 1.64 1.42 1xnjA1 LEU 220 HG -0.23 0.23 -0.06 -0.04 1.64 1.53 1xnjA1 LEU 220 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1xnjA1 LEU 220 HD23 -0.48 -0.02 -0.15 -0.04 0.89 0.20 1xnjA1 GLN 221 H -0.09 0.36 -0.41 -0.55 8.47 7.79 1xnjA1 GLN 221 HA -0.01 0.42 0.65 -0.75 4.36 4.66 1xnjA1 GLN 221 HB2 -0.04 0.08 0.19 -0.04 2.15 2.34 1xnjA1 GLN 221 HB3 -0.01 -0.11 -0.02 -0.04 2.02 1.83 1xnjA1 GLN 221 HG2 -0.00 0.11 -0.30 -0.04 2.40 2.17 1xnjA1 GLN 221 HG3 -0.03 0.08 -0.08 -0.04 2.39 2.32 1xnjA1 GLN 221 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.82 1xnjA1 GLN 221 HE22 0.01 0.12 -0.17 -0.04 7.69 7.62 1xnjA1 GLU 222 H -0.05 0.52 -0.01 -0.55 8.60 8.52 1xnjA1 GLU 222 HA -0.00 0.01 0.47 -0.75 4.29 4.01 1xnjA1 GLU 222 HB2 -0.04 0.10 0.21 -0.04 2.09 2.32 1xnjA1 GLU 222 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.91 1xnjA1 GLU 222 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 1xnjA1 GLU 222 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 1xnjA1 ARG 223 H -0.03 0.37 -0.30 -0.55 8.46 7.95 1xnjA1 ARG 223 HA 0.09 0.09 0.63 -0.75 4.34 4.39 1xnjA1 ARG 223 HB2 0.16 0.02 0.01 -0.04 1.90 2.04 1xnjA1 ARG 223 HB3 0.28 -0.04 0.11 -0.04 1.80 2.11 1xnjA1 ARG 223 HG2 -0.02 0.16 0.01 -0.04 1.67 1.78 1xnjA1 ARG 223 HG3 0.16 -0.08 -0.05 -0.04 1.67 1.66 1xnjA1 ARG 223 HD2 0.13 0.04 -0.05 -0.04 3.22 3.30 1xnjA1 ARG 223 HD3 0.09 -0.03 -0.08 -0.04 3.22 3.15 1xnjA1 ASP 224 H 0.03 0.32 -0.67 -0.55 8.40 7.53 1xnjA1 ASP 224 HA 0.04 0.10 0.19 -0.75 4.63 4.20 1xnjA1 ASP 224 HB2 0.07 0.08 -0.16 -0.04 2.71 2.67 1xnjA1 ASP 224 HB3 0.06 -0.03 0.14 -0.04 2.70 2.83 1xnjA1 ILE 225 H 0.03 0.54 -0.04 -0.55 8.25 8.23 1xnjA1 ILE 225 HA 0.06 0.19 0.83 -0.75 4.18 4.50 1xnjA1 ILE 225 HB 0.01 -0.08 0.06 -0.04 1.89 1.84 1xnjA1 ILE 225 HG12 0.20 0.05 -0.29 -0.04 1.49 1.40 1xnjA1 ILE 225 HG13 0.33 -0.15 -0.14 -0.04 1.21 1.21 1xnjA1 ILE 225 HG23 0.06 0.02 -0.22 -0.04 0.93 0.75 1xnjA1 ILE 225 HD13 0.15 0.06 -0.15 -0.04 0.88 0.90 1xnjA1 VAL 226 H 0.01 0.30 -0.13 -0.55 8.24 7.87 1xnjA1 VAL 226 HA 0.05 0.23 0.75 -0.75 4.13 4.40 1xnjA1 VAL 226 HB -0.00 -0.11 -0.15 -0.04 2.12 1.82 1xnjA1 VAL 226 HG13 0.06 0.01 -0.21 -0.04 0.97 0.80 1xnjA1 VAL 226 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.86 1xnjA1 PRO 227 HA 0.03 0.04 0.43 -0.51 4.44 4.43 1xnjA1 PRO 227 HB2 0.03 -0.28 0.06 -0.04 2.28 2.05 1xnjA1 PRO 227 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1xnjA1 PRO 227 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 1xnjA1 PRO 227 HG3 0.04 0.14 -0.01 -0.04 2.03 2.15 1xnjA1 PRO 227 HD2 0.05 0.11 0.13 -0.04 3.68 3.93 1xnjA1 PRO 227 HD3 0.04 0.39 0.10 -0.04 3.65 4.14 1xnjA1 VAL 228 H 0.02 0.12 0.16 -0.55 8.24 7.99 1xnjA1 VAL 228 HA 0.01 0.11 0.33 -0.75 4.13 3.83 1xnjA1 VAL 228 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1xnjA1 VAL 228 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 1xnjA1 VAL 228 HG23 0.01 0.00 0.07 -0.04 0.95 0.98 1xnjA1 ASP 229 H 0.02 -0.03 -0.97 -0.55 8.40 6.88 1xnjA1 ASP 229 HA 0.03 0.15 0.09 -0.75 4.63 4.14 1xnjA1 ASP 229 HB2 0.02 -0.08 0.04 -0.04 2.71 2.65 1xnjA1 ASP 229 HB3 0.02 0.09 -0.09 -0.04 2.70 2.67 1xnjA1 ALA 230 H 0.03 0.12 -0.03 -0.55 8.40 7.98 1xnjA1 ALA 230 HA 0.03 0.02 -0.08 -0.75 4.34 3.56 1xnjA1 ALA 230 HB3 0.04 0.02 0.11 -0.04 1.41 1.55 1xnjA1 SER 231 H 0.04 0.40 -0.57 -0.55 8.46 7.79 1xnjA1 SER 231 HA 0.06 0.14 0.80 -0.75 4.49 4.74 1xnjA1 SER 231 HB2 0.07 0.10 0.10 -0.04 3.95 4.17 1xnjA1 SER 231 HB3 0.05 0.07 0.11 -0.04 3.93 4.13 1xnjA1 TYR 232 H 0.18 0.15 0.03 -0.55 8.29 8.10 1xnjA1 TYR 232 HA 0.00 -0.04 0.47 -0.75 4.56 4.24 1xnjA1 TYR 232 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.08 1xnjA1 TYR 232 HB3 -0.00 0.05 -0.04 -0.04 2.98 2.94 1xnjA1 TYR 232 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 1xnjA1 TYR 232 HE2 0.02 0.09 -0.12 -0.04 6.85 6.80 1xnjA1 GLU 233 H -0.28 0.04 0.11 -0.55 8.60 7.92 1xnjA1 GLU 233 HA -0.13 0.07 0.26 -0.75 4.29 3.73 1xnjA1 GLU 233 HB2 -0.13 -0.00 0.12 -0.04 2.09 2.04 1xnjA1 GLU 233 HB3 -0.20 -0.03 -0.01 -0.04 1.99 1.70 1xnjA1 GLU 233 HG2 -0.09 0.01 -0.01 -0.04 2.34 2.21 1xnjA1 GLU 233 HG3 -0.06 0.01 0.01 -0.04 2.34 2.25 1xnjA1 VAL 234 H -0.12 0.05 0.16 -0.55 8.24 7.77 1xnjA1 VAL 234 HA -0.15 0.15 0.38 -0.75 4.13 3.76 1xnjA1 VAL 234 HB -0.11 -0.13 0.14 -0.04 2.12 1.98 1xnjA1 VAL 234 HG13 -0.16 -0.03 -0.10 -0.04 0.97 0.63 1xnjA1 VAL 234 HG23 -0.13 0.02 0.03 -0.04 0.95 0.84 1xnjA1 LYS 235 H -0.08 0.21 0.20 -0.55 8.42 8.19 1xnjA1 LYS 235 HA -0.06 0.09 0.90 -0.75 4.32 4.51 1xnjA1 LYS 235 HB2 -0.06 0.02 0.01 -0.04 1.87 1.80 1xnjA1 LYS 235 HB3 -0.03 -0.05 0.17 -0.04 1.79 1.84 1xnjA1 LYS 235 HG2 -0.03 0.14 -0.24 -0.04 1.46 1.29 1xnjA1 LYS 235 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1xnjA1 LYS 235 HD2 -0.01 0.02 -0.19 -0.04 1.69 1.47 1xnjA1 LYS 235 HD3 -0.02 -0.02 -0.13 -0.04 1.68 1.47 1xnjA1 LYS 235 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.82 1xnjA1 LYS 235 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1xnjA1 GLU 236 H -0.04 0.13 0.01 -0.55 8.60 8.15 1xnjA1 GLU 236 HA -0.05 0.13 0.46 -0.75 4.29 4.07 1xnjA1 GLU 236 HB2 0.01 -0.02 0.13 -0.04 2.09 2.16 1xnjA1 GLU 236 HB3 0.06 -0.10 0.13 -0.04 1.99 2.04 1xnjA1 GLU 236 HG2 -0.04 0.10 -0.09 -0.04 2.34 2.26 1xnjA1 GLU 236 HG3 -0.05 0.01 -0.05 -0.04 2.34 2.20 1xnjA1 LEU 237 H -0.13 0.42 0.37 -0.55 8.37 8.48 1xnjA1 LEU 237 HA -0.04 0.25 0.92 -0.75 4.35 4.72 1xnjA1 LEU 237 HB2 -0.15 -0.18 -0.09 -0.04 1.64 1.19 1xnjA1 LEU 237 HB3 -0.09 0.19 0.16 -0.04 1.64 1.86 1xnjA1 LEU 237 HG -0.06 0.17 -0.15 -0.04 1.64 1.56 1xnjA1 LEU 237 HD13 -0.09 -0.02 -0.29 -0.04 0.93 0.49 1xnjA1 LEU 237 HD23 -0.04 0.10 -0.12 -0.04 0.89 0.79 1xnjA1 TYR 238 H -0.01 0.11 -0.00 -0.55 8.29 7.83 1xnjA1 TYR 238 HA -0.01 0.01 0.50 -0.75 4.56 4.30 1xnjA1 TYR 238 HB2 -0.02 -0.07 0.06 -0.04 3.06 2.99 1xnjA1 TYR 238 HB3 -0.02 0.15 -0.12 -0.04 2.98 2.95 1xnjA1 TYR 238 HD2 -0.02 0.13 -0.11 -0.04 7.15 7.11 1xnjA1 TYR 238 HE2 -0.03 0.09 -0.16 -0.04 6.85 6.71 1xnjA1 VAL 239 H 0.13 0.71 0.31 -0.55 8.24 8.84 1xnjA1 VAL 239 HA 0.04 0.13 0.77 -0.75 4.13 4.32 1xnjA1 VAL 239 HB 0.03 0.00 0.01 -0.04 2.12 2.12 1xnjA1 VAL 239 HG13 0.03 0.04 -0.06 -0.04 0.97 0.94 1xnjA1 VAL 239 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.77 1xnjA1 PRO 240 HA 0.01 0.11 0.28 -0.51 4.44 4.33 1xnjA1 PRO 240 HB2 0.01 -0.16 0.05 -0.04 2.28 2.13 1xnjA1 PRO 240 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1xnjA1 PRO 240 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1xnjA1 PRO 240 HG3 0.01 0.16 0.10 -0.04 2.03 2.26 1xnjA1 PRO 240 HD2 0.02 -0.02 0.15 -0.04 3.68 3.79 1xnjA1 PRO 240 HD3 0.02 0.26 0.25 -0.04 3.65 4.15 1xnjA1 GLU 241 H -0.01 0.17 0.17 -0.55 8.60 8.38 1xnjA1 GLU 241 HA -0.01 0.13 0.26 -0.75 4.29 3.93 1xnjA1 GLU 241 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1xnjA1 GLU 241 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 1xnjA1 GLU 241 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 1xnjA1 GLU 241 HG3 -0.04 0.07 0.09 -0.04 2.34 2.41 1xnjA1 ASN 242 H 0.00 0.08 -0.28 -0.55 8.53 7.78 1xnjA1 ASN 242 HA 0.01 0.09 0.41 -0.75 4.76 4.52 1xnjA1 ASN 242 HB2 0.01 0.03 0.10 -0.04 2.88 2.97 1xnjA1 ASN 242 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 1xnjA1 ASN 242 HD21 0.00 0.06 0.01 -0.04 7.03 7.06 1xnjA1 ASN 242 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1xnjA1 LYS 243 H 0.02 0.41 -0.35 -0.55 8.42 7.94 1xnjA1 LYS 243 HA 0.03 0.16 0.76 -0.75 4.32 4.51 1xnjA1 LYS 243 HB2 0.02 0.11 0.03 -0.04 1.87 1.99 1xnjA1 LYS 243 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 1xnjA1 LYS 243 HG2 0.01 0.01 -0.23 -0.04 1.46 1.21 1xnjA1 LYS 243 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1xnjA1 LYS 243 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 1xnjA1 LYS 243 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1xnjA1 LYS 243 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1xnjA1 LYS 243 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xnjA1 LEU 244 H 0.03 0.42 -0.38 -0.55 8.37 7.90 1xnjA1 LEU 244 HA 0.02 0.09 0.04 -0.75 4.35 3.75 1xnjA1 LEU 244 HB2 0.02 0.13 0.02 -0.04 1.64 1.77 1xnjA1 LEU 244 HB3 0.04 0.00 0.11 -0.04 1.64 1.76 1xnjA1 LEU 244 HG 0.03 -0.06 -0.31 -0.04 1.64 1.26 1xnjA1 LEU 244 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1xnjA1 LEU 244 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1xnjA1 HIS 245 H 0.13 0.23 0.01 -0.55 8.41 8.23 1xnjA1 HIS 245 HA 0.01 0.09 0.36 -0.75 4.63 4.33 1xnjA1 HIS 245 HB2 0.00 0.04 0.12 -0.04 3.26 3.38 1xnjA1 HIS 245 HB3 0.00 0.02 0.10 -0.04 3.20 3.29 1xnjA1 HIS 245 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1xnjA1 HIS 245 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1xnjA1 LEU 246 H 0.08 0.14 -0.29 -0.55 8.37 7.74 1xnjA1 LEU 246 HA -0.01 0.02 0.36 -0.75 4.35 3.96 1xnjA1 LEU 246 HB2 0.04 0.04 0.03 -0.04 1.64 1.70 1xnjA1 LEU 246 HB3 0.01 0.06 -0.11 -0.04 1.64 1.57 1xnjA1 LEU 246 HG 0.06 -0.04 0.01 -0.04 1.64 1.63 1xnjA1 LEU 246 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1xnjA1 LEU 246 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1xnjA1 ALA 247 H -0.01 0.38 -0.27 -0.55 8.40 7.96 1xnjA1 ALA 247 HA -0.01 0.00 0.40 -0.75 4.34 3.97 1xnjA1 ALA 247 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1xnjA1 LYS 248 H -0.06 0.81 -0.05 -0.55 8.42 8.57 1xnjA1 LYS 248 HA -0.03 0.01 0.39 -0.75 4.32 3.93 1xnjA1 LYS 248 HB2 -0.17 0.09 0.21 -0.04 1.87 1.96 1xnjA1 LYS 248 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.68 1xnjA1 LYS 248 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1xnjA1 LYS 248 HG3 -0.02 0.21 0.03 -0.04 1.46 1.65 1xnjA1 LYS 248 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1xnjA1 LYS 248 HD3 0.01 -0.06 -0.14 -0.04 1.68 1.44 1xnjA1 LYS 248 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1xnjA1 LYS 248 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 1xnjA1 THR 249 H -0.15 0.49 -0.21 -0.55 8.28 7.86 1xnjA1 THR 249 HA -0.08 0.00 0.46 -0.75 4.39 4.02 1xnjA1 THR 249 HB -0.07 0.13 0.20 -0.04 4.32 4.53 1xnjA1 THR 249 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1xnjA1 ASP 250 H -0.03 0.72 0.01 -0.55 8.40 8.54 1xnjA1 ASP 250 HA -0.00 -0.02 0.40 -0.75 4.63 4.25 1xnjA1 ASP 250 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.73 1xnjA1 ASP 250 HB3 -0.01 0.07 0.17 -0.04 2.70 2.89 1xnjA1 ALA 251 H -0.01 0.63 -0.26 -0.55 8.40 8.20 1xnjA1 ALA 251 HA 0.01 -0.04 0.27 -0.75 4.34 3.83 1xnjA1 ALA 251 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1xnjA1 GLU 252 H -0.01 0.38 -0.35 -0.55 8.60 8.07 1xnjA1 GLU 252 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 1xnjA1 GLU 252 HB2 -0.02 0.07 0.20 -0.04 2.09 2.30 1xnjA1 GLU 252 HB3 -0.01 0.06 0.12 -0.04 1.99 2.12 1xnjA1 GLU 252 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 1xnjA1 GLU 252 HG3 0.00 0.00 0.05 -0.04 2.34 2.36 1xnjA1 THR 253 H 0.00 0.37 -0.10 -0.55 8.28 8.01 1xnjA1 THR 253 HA 0.01 0.00 0.57 -0.75 4.39 4.22 1xnjA1 THR 253 HB 0.01 -0.11 0.14 -0.04 4.32 4.33 1xnjA1 THR 253 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1xnjA1 LEU 254 H 0.03 0.39 -0.40 -0.55 8.37 7.84 1xnjA1 LEU 254 HA 0.04 0.09 0.62 -0.75 4.35 4.35 1xnjA1 LEU 254 HB2 0.07 0.06 -0.01 -0.04 1.64 1.73 1xnjA1 LEU 254 HB3 0.09 0.03 0.02 -0.04 1.64 1.74 1xnjA1 LEU 254 HG 0.03 0.15 -0.10 -0.04 1.64 1.68 1xnjA1 LEU 254 HD13 0.03 -0.05 -0.25 -0.04 0.93 0.62 1xnjA1 LEU 254 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.71 1xnjA1 PRO 255 HA 0.03 0.08 0.62 -0.51 4.44 4.66 1xnjA1 PRO 255 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1xnjA1 PRO 255 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 1xnjA1 PRO 255 HG2 0.04 0.05 0.16 -0.04 2.03 2.23 1xnjA1 PRO 255 HG3 0.02 0.03 0.15 -0.04 2.03 2.18 1xnjA1 PRO 255 HD2 0.12 0.24 0.34 -0.04 3.68 4.33 1xnjA1 PRO 255 HD3 0.05 0.13 0.29 -0.04 3.65 4.08 1xnjA1 ALA 256 H 0.02 0.18 0.24 -0.55 8.40 8.29 1xnjA1 ALA 256 HA 0.14 0.30 0.99 -0.75 4.34 5.01 1xnjA1 ALA 256 HB3 0.05 0.00 -0.08 -0.04 1.41 1.34 1xnjA1 LEU 257 H 0.18 0.81 0.33 -0.55 8.37 9.15 1xnjA1 LEU 257 HA 0.01 0.07 0.82 -0.75 4.35 4.50 1xnjA1 LEU 257 HB2 -0.12 0.04 -0.08 -0.04 1.64 1.43 1xnjA1 LEU 257 HB3 0.28 0.01 0.05 -0.04 1.64 1.93 1xnjA1 LEU 257 HG 0.06 0.12 -0.18 -0.04 1.64 1.59 1xnjA1 LEU 257 HD13 -0.04 -0.03 0.07 -0.04 0.93 0.88 1xnjA1 LEU 257 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 1xnjA1 LYS 258 H 0.04 0.12 0.15 -0.55 8.42 8.18 1xnjA1 LYS 258 HA 0.09 0.25 0.69 -0.75 4.32 4.60 1xnjA1 LYS 258 HB2 0.04 -0.05 0.16 -0.04 1.87 1.98 1xnjA1 LYS 258 HB3 0.07 0.01 -0.00 -0.04 1.79 1.83 1xnjA1 LYS 258 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1xnjA1 LYS 258 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1xnjA1 LYS 258 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 1xnjA1 LYS 258 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1xnjA1 LYS 258 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xnjA1 LYS 258 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1xnjA1 ILE 259 H 0.17 0.74 0.44 -0.55 8.25 9.05 1xnjA1 ILE 259 HA 0.09 0.19 1.10 -0.75 4.18 4.80 1xnjA1 ILE 259 HB 0.09 -0.11 0.02 -0.04 1.89 1.84 1xnjA1 ILE 259 HG12 0.17 0.02 -0.25 -0.04 1.49 1.39 1xnjA1 ILE 259 HG13 0.19 -0.01 -0.22 -0.04 1.21 1.13 1xnjA1 ILE 259 HG23 0.09 0.04 -0.26 -0.04 0.93 0.76 1xnjA1 ILE 259 HD13 0.11 -0.01 -0.26 -0.04 0.88 0.68 1xnjA1 ASN 260 H 0.09 0.07 0.17 -0.55 8.53 8.31 1xnjA1 ASN 260 HA 0.28 0.30 0.84 -0.75 4.76 5.43 1xnjA1 ASN 260 HB2 0.12 -0.13 0.27 -0.04 2.88 3.10 1xnjA1 ASN 260 HB3 0.09 0.12 0.10 -0.04 2.79 3.06 1xnjA1 ASN 260 HD21 -0.01 0.07 0.04 -0.04 7.03 7.10 1xnjA1 ASN 260 HD22 0.03 0.09 0.06 -0.04 7.74 7.87 1xnjA1 LYS 261 H 0.18 0.21 0.20 -0.55 8.42 8.45 1xnjA1 LYS 261 HA -0.17 0.15 0.40 -0.75 4.32 3.95 1xnjA1 LYS 261 HB2 0.29 0.05 0.14 -0.04 1.87 2.31 1xnjA1 LYS 261 HB3 0.13 -0.02 0.11 -0.04 1.79 1.97 1xnjA1 LYS 261 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.26 1xnjA1 LYS 261 HG3 0.28 0.03 0.05 -0.04 1.46 1.78 1xnjA1 LYS 261 HD2 0.24 0.03 0.01 -0.04 1.69 1.93 1xnjA1 LYS 261 HD3 0.11 -0.00 -0.00 -0.04 1.68 1.74 1xnjA1 LYS 261 HE2 -0.23 0.00 -0.05 -0.04 2.99 2.67 1xnjA1 LYS 261 HE3 -0.40 0.02 -0.03 -0.04 2.99 2.54 1xnjA1 VAL 262 H 0.03 0.10 -0.03 -0.55 8.24 7.79 1xnjA1 VAL 262 HA -0.03 0.11 0.58 -0.75 4.13 4.04 1xnjA1 VAL 262 HB -0.06 -0.03 0.10 -0.04 2.12 2.10 1xnjA1 VAL 262 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1xnjA1 VAL 262 HG23 -0.21 0.01 0.07 -0.04 0.95 0.78 1xnjA1 ASP 263 H 0.08 0.01 -0.26 -0.55 8.40 7.68 1xnjA1 ASP 263 HA 0.34 0.11 0.26 -0.75 4.63 4.60 1xnjA1 ASP 263 HB2 0.08 0.12 0.03 -0.04 2.71 2.90 1xnjA1 ASP 263 HB3 0.10 0.07 -0.04 -0.04 2.70 2.79 1xnjA1 MET 264 H -0.02 0.31 -0.43 -0.55 8.47 7.79 1xnjA1 MET 264 HA 0.04 0.02 0.40 -0.75 4.52 4.22 1xnjA1 MET 264 HB2 -0.64 0.03 0.03 -0.04 2.15 1.52 1xnjA1 MET 264 HB3 -0.20 0.10 0.12 -0.04 2.03 2.02 1xnjA1 MET 264 HG2 -0.60 0.00 -0.06 -0.04 2.63 1.93 1xnjA1 MET 264 HG3 -0.09 0.00 -0.15 -0.04 2.56 2.28 1xnjA1 MET 264 HE3 -0.08 0.00 -0.05 -0.04 2.10 1.94 1xnjA1 GLN 265 H 0.06 0.48 -0.09 -0.55 8.47 8.38 1xnjA1 GLN 265 HA 0.18 0.06 0.63 -0.75 4.36 4.48 1xnjA1 GLN 265 HB2 -0.24 0.04 0.26 -0.04 2.15 2.16 1xnjA1 GLN 265 HB3 -0.27 0.18 0.14 -0.04 2.02 2.03 1xnjA1 GLN 265 HG2 -0.30 0.05 0.03 -0.04 2.40 2.13 1xnjA1 GLN 265 HG3 -0.04 0.11 0.11 -0.04 2.39 2.52 1xnjA1 GLN 265 HE21 -0.15 -0.03 -0.10 -0.04 6.97 6.64 1xnjA1 GLN 265 HE22 -0.56 0.05 -0.05 -0.04 7.69 7.10 1xnjA1 TRP 266 H 0.17 0.42 -0.23 -0.55 7.97 7.79 1xnjA1 TRP 266 HA 0.08 0.05 0.29 -0.75 4.62 4.29 1xnjA1 TRP 266 HB2 0.20 0.12 0.10 -0.04 3.23 3.61 1xnjA1 TRP 266 HB3 0.22 -0.03 -0.08 -0.04 3.23 3.30 1xnjA1 TRP 266 HD1 0.07 -0.09 -0.17 -0.04 7.22 6.99 1xnjA1 TRP 266 HE1 0.22 -0.05 -0.07 -0.04 10.20 10.25 1xnjA1 TRP 266 HE3 0.02 -0.05 -0.00 -0.04 7.59 7.52 1xnjA1 TRP 266 HZ2 -0.09 -0.04 -0.12 -0.04 7.44 7.16 1xnjA1 TRP 266 HZ3 -0.34 0.03 -0.08 -0.04 7.13 6.71 1xnjA1 TRP 266 HH2 -0.53 0.01 -0.10 -0.04 7.19 6.53 1xnjA1 VAL 267 H 0.28 0.43 -0.23 -0.55 8.24 8.17 1xnjA1 VAL 267 HA 0.04 0.00 0.38 -0.75 4.13 3.81 1xnjA1 VAL 267 HB 0.12 0.14 0.18 -0.04 2.12 2.52 1xnjA1 VAL 267 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 1xnjA1 VAL 267 HG23 0.30 0.03 -0.08 -0.04 0.95 1.16 1xnjA1 GLN 268 H 0.13 0.47 -0.37 -0.55 8.47 8.16 1xnjA1 GLN 268 HA 0.05 -0.03 0.23 -0.75 4.36 3.85 1xnjA1 GLN 268 HB2 0.18 -0.03 0.05 -0.04 2.15 2.31 1xnjA1 GLN 268 HB3 0.15 0.24 0.09 -0.04 2.02 2.46 1xnjA1 GLN 268 HG2 0.21 0.01 -0.23 -0.04 2.40 2.34 1xnjA1 GLN 268 HG3 0.18 -0.07 0.01 -0.04 2.39 2.47 1xnjA1 GLN 268 HE21 0.30 -0.05 -0.09 -0.04 6.97 7.08 1xnjA1 GLN 268 HE22 0.22 0.03 -0.07 -0.04 7.69 7.82 1xnjA1 VAL 269 H 0.15 0.35 -0.23 -0.55 8.24 7.96 1xnjA1 VAL 269 HA 0.35 0.02 0.42 -0.75 4.13 4.17 1xnjA1 VAL 269 HB 0.44 0.12 0.13 -0.04 2.12 2.77 1xnjA1 VAL 269 HG13 0.66 -0.02 -0.16 -0.04 0.97 1.41 1xnjA1 VAL 269 HG23 -0.16 0.05 -0.12 -0.04 0.95 0.67 1xnjA1 LEU 270 H 0.13 0.55 -0.25 -0.55 8.37 8.26 1xnjA1 LEU 270 HA 0.11 -0.01 0.30 -0.75 4.35 4.00 1xnjA1 LEU 270 HB2 -0.15 0.07 0.10 -0.04 1.64 1.62 1xnjA1 LEU 270 HB3 -0.16 0.02 -0.17 -0.04 1.64 1.29 1xnjA1 LEU 270 HG -0.03 0.01 -0.09 -0.04 1.64 1.48 1xnjA1 LEU 270 HD13 -0.86 -0.04 -0.27 -0.04 0.93 -0.29 1xnjA1 LEU 270 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.60 1xnjA1 ALA 271 H -0.08 0.66 -0.00 -0.55 8.40 8.43 1xnjA1 ALA 271 HA -0.33 -0.06 0.38 -0.75 4.34 3.58 1xnjA1 ALA 271 HB3 -0.78 0.01 0.03 -0.04 1.41 0.62 1xnjA1 GLU 272 H 0.05 0.52 -0.26 -0.55 8.60 8.37 1xnjA1 GLU 272 HA 0.01 0.04 0.68 -0.75 4.29 4.26 1xnjA1 GLU 272 HB2 0.33 0.11 0.07 -0.04 2.09 2.56 1xnjA1 GLU 272 HB3 -0.03 -0.10 0.16 -0.04 1.99 1.98 1xnjA1 GLU 272 HG2 0.25 -0.08 0.02 -0.04 2.34 2.49 1xnjA1 GLU 272 HG3 0.18 0.09 0.08 -0.04 2.34 2.65 1xnjA1 GLY 273 H 0.03 0.37 -0.32 -0.55 8.43 7.97 1xnjA1 GLY 273 HA2 -0.01 0.31 0.22 -0.51 4.01 4.02 1xnjA1 GLY 273 HA3 -0.12 0.05 0.29 -0.51 4.01 3.71 1xnjA1 TRP 274 H 0.29 0.29 0.03 -0.55 7.97 8.03 1xnjA1 TRP 274 HA 0.13 0.16 0.49 -0.75 4.62 4.65 1xnjA1 TRP 274 HB2 0.33 -0.02 0.06 -0.04 3.23 3.55 1xnjA1 TRP 274 HB3 0.20 -0.02 0.06 -0.04 3.23 3.43 1xnjA1 TRP 274 HD1 0.12 0.12 0.14 -0.04 7.22 7.55 1xnjA1 TRP 274 HE1 0.11 -0.01 -0.01 -0.04 10.20 10.24 1xnjA1 TRP 274 HE3 0.12 0.08 0.07 -0.04 7.59 7.82 1xnjA1 TRP 274 HZ2 0.24 0.20 0.00 -0.04 7.44 7.84 1xnjA1 TRP 274 HZ3 0.12 0.06 -0.12 -0.04 7.13 7.15 1xnjA1 TRP 274 HH2 0.29 0.03 -0.13 -0.04 7.19 7.34 1xnjA1 ALA 275 H 0.38 0.07 -0.32 -0.55 8.40 7.99 1xnjA1 ALA 275 HA 0.47 0.30 0.79 -0.75 4.34 5.15 1xnjA1 ALA 275 HB3 0.30 -0.03 0.02 -0.04 1.41 1.65 1xnjA1 THR 276 H 0.18 0.45 -0.38 -0.55 8.28 7.99 1xnjA1 THR 276 HA 0.08 -0.01 0.46 -0.75 4.39 4.18 1xnjA1 THR 276 HB 0.21 0.07 0.07 -0.04 4.32 4.63 1xnjA1 THR 276 HG23 -0.09 0.09 -0.03 -0.04 1.22 1.15 1xnjA1 PRO 277 HA 0.06 0.05 0.33 -0.51 4.44 4.36 1xnjA1 PRO 277 HB2 0.05 -0.04 0.16 -0.04 2.28 2.40 1xnjA1 PRO 277 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 1xnjA1 PRO 277 HG2 0.08 -0.09 -0.06 -0.04 2.03 1.92 1xnjA1 PRO 277 HG3 0.13 0.08 -0.01 -0.04 2.03 2.19 1xnjA1 PRO 277 HD2 0.12 0.01 0.11 -0.04 3.68 3.87 1xnjA1 PRO 277 HD3 0.22 0.20 0.38 -0.04 3.65 4.41 1xnjA1 LEU 278 H 0.08 0.61 0.22 -0.55 8.37 8.73 1xnjA1 LEU 278 HA 0.03 -0.05 0.41 -0.75 4.35 3.98 1xnjA1 LEU 278 HB2 0.03 0.02 0.01 -0.04 1.64 1.66 1xnjA1 LEU 278 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1xnjA1 LEU 278 HG 0.07 0.21 0.09 -0.04 1.64 1.97 1xnjA1 LEU 278 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 1xnjA1 LEU 278 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1xnjA1 ASN 279 H -0.00 0.03 0.20 -0.55 8.53 8.22 1xnjA1 ASN 279 HA -0.02 0.30 0.73 -0.75 4.76 5.01 1xnjA1 ASN 279 HB2 -0.01 -0.08 0.07 -0.04 2.88 2.83 1xnjA1 ASN 279 HB3 -0.02 -0.05 0.17 -0.04 2.79 2.84 1xnjA1 ASN 279 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 1xnjA1 ASN 279 HD22 -0.00 -0.09 0.02 -0.04 7.74 7.62 1xnjA1 GLY 280 H -0.05 0.19 -0.06 -0.55 8.43 7.97 1xnjA1 GLY 280 HA2 -0.18 0.02 0.27 -0.51 4.01 3.60 1xnjA1 GLY 280 HA3 -0.08 0.24 0.68 -0.51 4.01 4.34 1xnjA1 PHE 281 H -0.05 0.07 0.03 -0.55 8.34 7.84 1xnjA1 PHE 281 HA -0.06 0.15 0.57 -0.75 4.62 4.52 1xnjA1 PHE 281 HB2 -0.06 -0.00 0.06 -0.04 3.15 3.10 1xnjA1 PHE 281 HB3 -0.09 -0.00 0.16 -0.04 3.06 3.09 1xnjA1 PHE 281 HD2 -0.10 0.02 -0.35 -0.04 7.28 6.81 1xnjA1 PHE 281 HE2 -0.01 -0.01 -0.23 -0.04 7.38 7.09 1xnjA1 PHE 281 HZ 0.09 0.01 -0.18 -0.04 7.32 7.19 1xnjA1 MET 282 H 0.11 0.70 0.38 -0.55 8.47 9.11 1xnjA1 MET 282 HA 0.05 -0.02 0.38 -0.75 4.52 4.17 1xnjA1 MET 282 HB2 0.09 -0.05 0.05 -0.04 2.15 2.19 1xnjA1 MET 282 HB3 0.09 -0.05 -0.08 -0.04 2.03 1.95 1xnjA1 MET 282 HG2 0.02 0.03 0.00 -0.04 2.63 2.64 1xnjA1 MET 282 HG3 -0.02 0.16 0.18 -0.04 2.56 2.85 1xnjA1 MET 282 HE3 -0.06 0.10 -0.09 -0.04 2.10 2.01 1xnjA1 ARG 283 H 0.02 0.13 0.21 -0.55 8.46 8.26 1xnjA1 ARG 283 HA -0.00 0.14 0.56 -0.75 4.34 4.28 1xnjA1 ARG 283 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.93 1xnjA1 ARG 283 HB3 -0.11 -0.09 0.11 -0.04 1.80 1.67 1xnjA1 ARG 283 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 1xnjA1 ARG 283 HG3 0.02 0.06 -0.04 -0.04 1.67 1.67 1xnjA1 ARG 283 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1xnjA1 ARG 283 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1xnjA1 GLU 284 H -0.66 0.22 0.08 -0.55 8.60 7.70 1xnjA1 GLU 284 HA -1.00 0.11 0.27 -0.75 4.29 2.92 1xnjA1 GLU 284 HB2 -0.90 0.06 0.07 -0.04 2.09 1.28 1xnjA1 GLU 284 HB3 -0.30 -0.01 0.03 -0.04 1.99 1.67 1xnjA1 GLU 284 HG2 -0.12 -0.01 -0.16 -0.04 2.34 2.01 1xnjA1 GLU 284 HG3 -0.23 0.01 -0.00 -0.04 2.34 2.08 1xnjA1 ARG 285 H -0.16 0.11 -0.13 -0.55 8.46 7.72 1xnjA1 ARG 285 HA -0.03 0.10 0.50 -0.75 4.34 4.15 1xnjA1 ARG 285 HB2 -0.04 0.04 0.09 -0.04 1.90 1.95 1xnjA1 ARG 285 HB3 -0.05 -0.07 0.07 -0.04 1.80 1.71 1xnjA1 ARG 285 HG2 -0.00 0.03 -0.21 -0.04 1.67 1.44 1xnjA1 ARG 285 HG3 0.01 0.02 -0.01 -0.04 1.67 1.66 1xnjA1 ARG 285 HD2 -0.01 0.00 0.00 -0.04 3.22 3.18 1xnjA1 ARG 285 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.18 1xnjA1 GLU 286 H -0.04 0.08 -0.32 -0.55 8.60 7.77 1xnjA1 GLU 286 HA 0.02 0.08 0.52 -0.75 4.29 4.15 1xnjA1 GLU 286 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1xnjA1 GLU 286 HB3 0.02 0.10 -0.03 -0.04 1.99 2.04 1xnjA1 GLU 286 HG2 0.02 0.09 0.02 -0.04 2.34 2.43 1xnjA1 GLU 286 HG3 -0.00 -0.12 0.00 -0.04 2.34 2.18 1xnjA1 TYR 287 H 0.10 0.47 -0.19 -0.55 8.29 8.12 1xnjA1 TYR 287 HA -0.06 0.04 0.40 -0.75 4.56 4.19 1xnjA1 TYR 287 HB2 0.12 0.05 -0.09 -0.04 3.06 3.09 1xnjA1 TYR 287 HB3 -0.05 0.11 0.08 -0.04 2.98 3.08 1xnjA1 TYR 287 HD2 0.06 -0.02 -0.09 -0.04 7.15 7.06 1xnjA1 TYR 287 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 1xnjA1 LEU 288 H -0.00 0.57 -0.17 -0.55 8.37 8.23 1xnjA1 LEU 288 HA -0.46 0.02 0.36 -0.75 4.35 3.52 1xnjA1 LEU 288 HB2 -0.04 0.11 0.19 -0.04 1.64 1.86 1xnjA1 LEU 288 HB3 -0.09 -0.02 0.04 -0.04 1.64 1.54 1xnjA1 LEU 288 HG 0.02 0.08 0.04 -0.04 1.64 1.74 1xnjA1 LEU 288 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1xnjA1 LEU 288 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1xnjA1 GLN 289 H -0.02 0.40 -0.18 -0.55 8.47 8.12 1xnjA1 GLN 289 HA 0.23 -0.03 0.32 -0.75 4.36 4.12 1xnjA1 GLN 289 HB2 0.05 0.04 0.23 -0.04 2.15 2.43 1xnjA1 GLN 289 HB3 0.13 0.32 0.18 -0.04 2.02 2.60 1xnjA1 GLN 289 HG2 0.21 -0.03 0.04 -0.04 2.40 2.58 1xnjA1 GLN 289 HG3 0.08 0.14 0.13 -0.04 2.39 2.71 1xnjA1 GLN 289 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.86 1xnjA1 GLN 289 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 1xnjA1 CYS 290 H -0.08 0.42 -0.30 -0.55 8.50 7.99 1xnjA1 CYS 290 HA -0.04 0.13 0.30 -0.75 4.58 4.22 1xnjA1 CYS 290 HB2 -0.05 0.02 -0.05 -0.04 2.97 2.85 1xnjA1 CYS 290 HB3 -0.12 0.01 0.08 -0.04 2.97 2.89 1xnjA1 LEU 291 H -0.36 0.57 -0.13 -0.55 8.37 7.91 1xnjA1 LEU 291 HA -0.26 0.13 0.54 -0.75 4.35 4.01 1xnjA1 LEU 291 HB2 -0.65 0.06 0.09 -0.04 1.64 1.10 1xnjA1 LEU 291 HB3 -0.46 -0.05 -0.15 -0.04 1.64 0.94 1xnjA1 LEU 291 HG -0.68 0.00 -0.04 -0.04 1.64 0.88 1xnjA1 LEU 291 HD13 -0.53 -0.05 -0.11 -0.04 0.93 0.21 1xnjA1 LEU 291 HD23 -0.24 0.00 -0.06 -0.04 0.89 0.56 1xnjA1 HIS 292 H -0.51 0.54 -0.08 -0.55 8.41 7.82 1xnjA1 HIS 292 HA -0.36 0.09 0.73 -0.75 4.63 4.34 1xnjA1 HIS 292 HB2 -1.13 0.10 0.10 -0.04 3.26 2.29 1xnjA1 HIS 292 HB3 -1.25 -0.05 0.03 -0.04 3.20 1.89 1xnjA1 HIS 292 HD2 -0.23 0.13 -0.12 -0.04 6.97 6.70 1xnjA1 HIS 292 HE1 -0.10 -0.07 -0.02 -0.04 7.75 7.51 1xnjA1 PHE 293 H -0.15 0.35 -0.06 -0.55 8.34 7.93 1xnjA1 PHE 293 HA 0.00 0.13 0.61 -0.75 4.62 4.61 1xnjA1 PHE 293 HB2 -0.01 0.17 0.12 -0.04 3.15 3.39 1xnjA1 PHE 293 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 1xnjA1 PHE 293 HD2 0.01 0.05 -0.05 -0.04 7.28 7.25 1xnjA1 PHE 293 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.24 1xnjA1 PHE 293 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.19 1xnjA1 ASP 294 H -0.03 0.21 -0.00 -0.55 8.40 8.03 1xnjA1 ASP 294 HA -0.04 0.17 0.34 -0.75 4.63 4.35 1xnjA1 ASP 294 HB2 0.01 0.19 0.10 -0.04 2.71 2.97 1xnjA1 ASP 294 HB3 -0.01 -0.10 0.21 -0.04 2.70 2.76 1xnjA1 CYS 295 H 0.09 0.26 -0.31 -0.55 8.50 8.00 1xnjA1 CYS 295 HA 0.03 -0.01 0.98 -0.75 4.58 4.83 1xnjA1 CYS 295 HB2 0.06 -0.13 -0.34 -0.04 2.97 2.52 1xnjA1 CYS 295 HB3 0.02 0.15 -0.24 -0.04 2.97 2.86 1xnjA1 LEU 296 H 0.03 0.62 0.23 -0.55 8.37 8.71 1xnjA1 LEU 296 HA 0.04 -0.00 0.82 -0.75 4.35 4.46 1xnjA1 LEU 296 HB2 0.04 0.15 0.06 -0.04 1.64 1.85 1xnjA1 LEU 296 HB3 0.04 -0.12 0.04 -0.04 1.64 1.56 1xnjA1 LEU 296 HG 0.04 0.04 -0.06 -0.04 1.64 1.62 1xnjA1 LEU 296 HD13 0.06 0.03 -0.04 -0.04 0.93 0.93 1xnjA1 LEU 296 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 1xnjA1 LEU 297 H 0.03 -0.09 0.15 -0.55 8.37 7.90 1xnjA1 LEU 297 HA -0.01 0.24 0.61 -0.75 4.35 4.44 1xnjA1 LEU 297 HB2 -0.00 -0.07 -0.10 -0.04 1.64 1.43 1xnjA1 LEU 297 HB3 -0.04 -0.04 -0.12 -0.04 1.64 1.40 1xnjA1 LEU 297 HG 0.03 0.06 -0.32 -0.04 1.64 1.37 1xnjA1 LEU 297 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.61 1xnjA1 LEU 297 HD23 -0.06 0.04 -0.28 -0.04 0.89 0.55 1xnjA1 ASP 298 H 0.02 -0.07 0.07 -0.55 8.40 7.87 1xnjA1 ASP 298 HA 0.00 0.00 0.55 -0.75 4.63 4.43 1xnjA1 ASP 298 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1xnjA1 ASP 298 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 1xnjA1 GLY 299 H 0.00 0.07 0.21 -0.55 8.43 8.17 1xnjA1 GLY 299 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 1xnjA1 GLY 299 HA3 0.02 0.09 0.44 -0.51 4.01 4.05 1xnjA1 GLY 300 H 0.00 0.14 -0.12 -0.55 8.43 7.90 1xnjA1 GLY 300 HA2 0.00 -0.08 0.34 -0.51 4.01 3.76 1xnjA1 GLY 300 HA3 0.02 0.27 0.75 -0.51 4.01 4.54 1xnjA1 VAL 301 H -0.01 0.11 0.13 -0.55 8.24 7.92 1xnjA1 VAL 301 HA -0.01 0.24 0.44 -0.75 4.13 4.05 1xnjA1 VAL 301 HB -0.03 -0.04 0.20 -0.04 2.12 2.21 1xnjA1 VAL 301 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1xnjA1 VAL 301 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.87 1xnjA1 ILE 302 H -0.00 0.59 0.33 -0.55 8.25 8.62 1xnjA1 ILE 302 HA -0.06 0.07 0.47 -0.75 4.18 3.91 1xnjA1 ILE 302 HB -0.08 0.01 -0.11 -0.04 1.89 1.68 1xnjA1 ILE 302 HG12 -0.10 0.14 0.01 -0.04 1.49 1.50 1xnjA1 ILE 302 HG13 -0.23 0.02 0.23 -0.04 1.21 1.19 1xnjA1 ILE 302 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 1xnjA1 ILE 302 HD13 -0.45 0.00 0.02 -0.04 0.88 0.41 1xnjA1 ASN 303 H -0.06 0.55 0.27 -0.55 8.53 8.75 1xnjA1 ASN 303 HA 0.01 0.09 0.48 -0.75 4.76 4.59 1xnjA1 ASN 303 HB2 -0.03 0.13 0.05 -0.04 2.88 2.98 1xnjA1 ASN 303 HB3 -0.03 -0.04 0.14 -0.04 2.79 2.82 1xnjA1 ASN 303 HD21 -0.02 -0.14 0.02 -0.04 7.03 6.84 1xnjA1 ASN 303 HD22 -0.02 0.48 0.02 -0.04 7.74 8.18 1xnjA1 LEU 304 H 0.03 0.56 0.25 -0.55 8.37 8.67 1xnjA1 LEU 304 HA 0.17 -0.01 0.09 -0.75 4.35 3.84 1xnjA1 LEU 304 HB2 0.08 0.12 -0.06 -0.04 1.64 1.73 1xnjA1 LEU 304 HB3 0.04 -0.11 0.06 -0.04 1.64 1.59 1xnjA1 LEU 304 HG 0.21 0.21 0.09 -0.04 1.64 2.11 1xnjA1 LEU 304 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 1xnjA1 LEU 304 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.83 1xnjA1 SER 305 H 0.09 0.07 -0.01 -0.55 8.46 8.06 1xnjA1 SER 305 HA -0.06 0.21 0.53 -0.75 4.49 4.41 1xnjA1 SER 305 HB2 -0.07 0.02 0.17 -0.04 3.95 4.03 1xnjA1 SER 305 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 1xnjA1 VAL 306 H -0.14 0.10 -0.09 -0.55 8.24 7.56 1xnjA1 VAL 306 HA -0.30 0.24 0.71 -0.75 4.13 4.02 1xnjA1 VAL 306 HB -0.43 0.02 -0.02 -0.04 2.12 1.64 1xnjA1 VAL 306 HG13 -0.23 -0.01 -0.22 -0.04 0.97 0.46 1xnjA1 VAL 306 HG23 -0.82 -0.01 -0.15 -0.04 0.95 -0.08 1xnjA1 PRO 307 HA -0.10 0.05 0.39 -0.51 4.44 4.27 1xnjA1 PRO 307 HB2 -0.11 -0.04 -0.03 -0.04 2.28 2.06 1xnjA1 PRO 307 HB3 0.18 -0.01 -0.06 -0.04 2.02 2.09 1xnjA1 PRO 307 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.96 1xnjA1 PRO 307 HG3 -0.10 0.09 -0.06 -0.04 2.03 1.92 1xnjA1 PRO 307 HD2 -0.30 0.05 0.10 -0.04 3.68 3.49 1xnjA1 PRO 307 HD3 -0.26 0.27 0.00 -0.04 3.65 3.62 1xnjA1 ILE 308 H -0.18 0.18 0.05 -0.55 8.25 7.75 1xnjA1 ILE 308 HA -0.85 0.14 0.72 -0.75 4.18 3.44 1xnjA1 ILE 308 HB -0.18 0.01 0.18 -0.04 1.89 1.86 1xnjA1 ILE 308 HG12 -0.97 -0.01 -0.07 -0.04 1.49 0.39 1xnjA1 ILE 308 HG13 -0.59 0.15 -0.46 -0.04 1.21 0.27 1xnjA1 ILE 308 HG23 -0.20 -0.02 -0.08 -0.04 0.93 0.59 1xnjA1 ILE 308 HD13 -0.33 0.01 -0.08 -0.04 0.88 0.43 1xnjA1 VAL 309 H -0.43 0.30 -0.02 -0.55 8.24 7.54 1xnjA1 VAL 309 HA -0.01 0.14 0.95 -0.75 4.13 4.46 1xnjA1 VAL 309 HB -0.37 0.05 -0.12 -0.04 2.12 1.65 1xnjA1 VAL 309 HG13 -0.17 -0.01 -0.35 -0.04 0.97 0.40 1xnjA1 VAL 309 HG23 -0.32 0.00 -0.26 -0.04 0.95 0.33 1xnjA1 LEU 310 H -0.45 0.35 0.18 -0.55 8.37 7.91 1xnjA1 LEU 310 HA -0.53 0.06 0.81 -0.75 4.35 3.94 1xnjA1 LEU 310 HB2 -1.74 -0.01 -0.00 -0.04 1.64 -0.15 1xnjA1 LEU 310 HB3 -0.48 0.11 0.14 -0.04 1.64 1.37 1xnjA1 LEU 310 HG -0.21 0.15 -0.21 -0.04 1.64 1.32 1xnjA1 LEU 310 HD13 -0.33 -0.03 0.01 -0.04 0.93 0.54 1xnjA1 LEU 310 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.62 1xnjA1 THR 311 H -0.20 0.09 0.14 -0.55 8.28 7.76 1xnjA1 THR 311 HA -0.20 0.37 0.87 -0.75 4.39 4.68 1xnjA1 THR 311 HB -0.01 0.01 0.17 -0.04 4.32 4.45 1xnjA1 THR 311 HG23 -0.23 0.02 -0.10 -0.04 1.22 0.87 1xnjA1 ALA 312 H 0.07 0.63 0.25 -0.55 8.40 8.79 1xnjA1 ALA 312 HA 0.04 0.09 0.48 -0.75 4.34 4.20 1xnjA1 ALA 312 HB3 0.11 0.03 -0.13 -0.04 1.41 1.37 1xnjA1 THR 313 H 0.07 0.16 0.18 -0.55 8.28 8.14 1xnjA1 THR 313 HA 0.16 0.09 0.75 -0.75 4.39 4.64 1xnjA1 THR 313 HB 0.10 -0.00 0.21 -0.04 4.32 4.59 1xnjA1 THR 313 HG23 0.05 0.07 0.09 -0.04 1.22 1.38 1xnjA1 HIS 314 H 0.30 0.20 0.21 -0.55 8.41 8.58 1xnjA1 HIS 314 HA 0.23 0.13 0.51 -0.75 4.63 4.75 1xnjA1 HIS 314 HB2 0.18 0.02 0.20 -0.04 3.26 3.62 1xnjA1 HIS 314 HB3 0.08 0.02 0.12 -0.04 3.20 3.38 1xnjA1 HIS 314 HD2 0.05 0.01 -0.03 -0.04 6.97 6.96 1xnjA1 HIS 314 HE1 0.17 0.04 -0.01 -0.04 7.75 7.91 1xnjA1 GLU 315 H 0.08 0.06 -0.15 -0.55 8.60 8.05 1xnjA1 GLU 315 HA -0.10 0.12 0.31 -0.75 4.29 3.86 1xnjA1 GLU 315 HB2 0.00 -0.10 0.08 -0.04 2.09 2.04 1xnjA1 GLU 315 HB3 -0.03 0.10 -0.02 -0.04 1.99 2.00 1xnjA1 GLU 315 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1xnjA1 GLU 315 HG3 -0.00 0.07 0.04 -0.04 2.34 2.40 1xnjA1 ASP 316 H -0.02 -0.03 -0.21 -0.55 8.40 7.59 1xnjA1 ASP 316 HA -0.11 0.16 0.56 -0.75 4.63 4.48 1xnjA1 ASP 316 HB2 -0.01 -0.22 0.19 -0.04 2.71 2.63 1xnjA1 ASP 316 HB3 -0.07 0.11 0.03 -0.04 2.70 2.73 1xnjA1 LYS 317 H -0.12 0.51 -0.12 -0.55 8.42 8.14 1xnjA1 LYS 317 HA -0.47 0.05 0.37 -0.75 4.32 3.52 1xnjA1 LYS 317 HB2 -0.35 -0.01 -0.03 -0.04 1.87 1.44 1xnjA1 LYS 317 HB3 -0.64 0.09 0.09 -0.04 1.79 1.29 1xnjA1 LYS 317 HG2 -1.41 0.00 -0.05 -0.04 1.46 -0.04 1xnjA1 LYS 317 HG3 -1.46 -0.04 -0.08 -0.04 1.46 -0.17 1xnjA1 LYS 317 HD2 -1.17 -0.01 -0.10 -0.04 1.69 0.37 1xnjA1 LYS 317 HD3 -0.92 0.04 -0.31 -0.04 1.68 0.45 1xnjA1 LYS 317 HE2 -1.05 -0.01 -0.07 -0.04 2.99 1.82 1xnjA1 LYS 317 HE3 -2.99 -0.03 -0.09 -0.04 2.99 -0.17 1xnjA1 GLU 318 H -0.40 0.56 -0.10 -0.55 8.60 8.11 1xnjA1 GLU 318 HA -0.40 0.02 0.39 -0.75 4.29 3.53 1xnjA1 GLU 318 HB2 -0.27 0.04 0.14 -0.04 2.09 1.96 1xnjA1 GLU 318 HB3 -0.22 0.01 -0.04 -0.04 1.99 1.69 1xnjA1 GLU 318 HG2 -0.35 -0.01 0.04 -0.04 2.34 1.98 1xnjA1 GLU 318 HG3 -0.63 0.05 0.06 -0.04 2.34 1.78 1xnjA1 ARG 319 H -0.22 0.37 -0.20 -0.55 8.46 7.86 1xnjA1 ARG 319 HA -0.14 0.01 0.46 -0.75 4.34 3.91 1xnjA1 ARG 319 HB2 -0.12 -0.05 0.16 -0.04 1.90 1.85 1xnjA1 ARG 319 HB3 -0.15 0.04 0.23 -0.04 1.80 1.88 1xnjA1 ARG 319 HG2 -0.12 0.04 -0.15 -0.04 1.67 1.40 1xnjA1 ARG 319 HG3 -0.09 -0.02 0.09 -0.04 1.67 1.60 1xnjA1 ARG 319 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 1xnjA1 ARG 319 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.09 1xnjA1 LEU 320 H -0.30 0.32 -0.31 -0.55 8.37 7.53 1xnjA1 LEU 320 HA -0.15 0.14 0.69 -0.75 4.35 4.27 1xnjA1 LEU 320 HB2 -0.24 0.07 -0.03 -0.04 1.64 1.40 1xnjA1 LEU 320 HB3 -0.21 -0.06 -0.13 -0.04 1.64 1.19 1xnjA1 LEU 320 HG -0.28 -0.01 -0.08 -0.04 1.64 1.23 1xnjA1 LEU 320 HD13 -1.03 -0.03 -0.19 -0.04 0.93 -0.36 1xnjA1 LEU 320 HD23 -0.28 0.02 -0.13 -0.04 0.89 0.46 1xnjA1 ASP 321 H -0.53 0.64 0.10 -0.55 8.40 8.06 1xnjA1 ASP 321 HA -0.34 -0.01 0.51 -0.75 4.63 4.03 1xnjA1 ASP 321 HB2 -1.49 -0.10 0.08 -0.04 2.71 1.16 1xnjA1 ASP 321 HB3 -0.62 0.10 0.14 -0.04 2.70 2.29 1xnjA1 GLY 322 H -0.01 0.14 0.09 -0.55 8.43 8.10 1xnjA1 GLY 322 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.79 1xnjA1 GLY 322 HA3 -0.06 0.22 0.80 -0.51 4.01 4.45 1xnjA1 CYS 323 H 0.02 0.51 -0.26 -0.55 8.50 8.22 1xnjA1 CYS 323 HA 0.04 0.01 0.50 -0.75 4.58 4.37 1xnjA1 CYS 323 HB2 0.12 0.00 0.14 -0.04 2.97 3.19 1xnjA1 CYS 323 HB3 0.13 -0.02 0.05 -0.04 2.97 3.09 1xnjA1 THR 324 H 0.06 0.12 0.23 -0.55 8.28 8.14 1xnjA1 THR 324 HA 0.08 0.21 0.84 -0.75 4.39 4.76 1xnjA1 THR 324 HB 0.03 -0.05 0.20 -0.04 4.32 4.46 1xnjA1 THR 324 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 1xnjA1 ALA 325 H 0.11 0.19 0.04 -0.55 8.40 8.19 1xnjA1 ALA 325 HA 0.00 0.29 0.42 -0.75 4.34 4.30 1xnjA1 ALA 325 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1xnjA1 PHE 326 H -0.23 0.59 0.26 -0.55 8.34 8.41 1xnjA1 PHE 326 HA 0.02 0.19 0.21 -0.75 4.62 4.29 1xnjA1 PHE 326 HB2 0.03 0.02 -0.15 -0.04 3.15 3.01 1xnjA1 PHE 326 HB3 0.04 0.05 0.02 -0.04 3.06 3.13 1xnjA1 PHE 326 HD2 0.05 0.10 -0.35 -0.04 7.28 7.04 1xnjA1 PHE 326 HE2 0.00 -0.03 -0.22 -0.04 7.38 7.10 1xnjA1 PHE 326 HZ -0.08 -0.04 -0.23 -0.04 7.32 6.93 1xnjA1 ALA 327 H 0.23 0.79 0.29 -0.55 8.40 9.16 1xnjA1 ALA 327 HA 0.03 0.21 1.13 -0.75 4.34 4.95 1xnjA1 ALA 327 HB3 0.07 0.01 0.14 -0.04 1.41 1.60 1xnjA1 LEU 328 H 0.06 0.58 0.27 -0.55 8.37 8.73 1xnjA1 LEU 328 HA 0.17 0.31 1.03 -0.75 4.35 5.11 1xnjA1 LEU 328 HB2 0.10 -0.10 -0.00 -0.04 1.64 1.60 1xnjA1 LEU 328 HB3 0.13 -0.01 -0.08 -0.04 1.64 1.64 1xnjA1 LEU 328 HG 0.03 -0.00 -0.20 -0.04 1.64 1.43 1xnjA1 LEU 328 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.92 1xnjA1 LEU 328 HD23 0.17 0.02 -0.19 -0.04 0.89 0.85 1xnjA1 MET 329 H 0.13 0.69 0.28 -0.55 8.47 9.02 1xnjA1 MET 329 HA 0.10 0.41 0.88 -0.75 4.52 5.15 1xnjA1 MET 329 HB2 0.08 0.04 -0.30 -0.04 2.15 1.92 1xnjA1 MET 329 HB3 0.08 -0.12 -0.06 -0.04 2.03 1.89 1xnjA1 MET 329 HG2 0.04 -0.22 -0.37 -0.04 2.63 2.05 1xnjA1 MET 329 HG3 0.05 0.10 -0.62 -0.04 2.56 2.04 1xnjA1 MET 329 HE3 0.04 0.03 -0.17 -0.04 2.10 1.95 1xnjA1 TYR 330 H 0.18 0.60 0.25 -0.55 8.29 8.77 1xnjA1 TYR 330 HA 0.06 0.17 0.86 -0.75 4.56 4.90 1xnjA1 TYR 330 HB2 0.06 -0.02 -0.00 -0.04 3.06 3.06 1xnjA1 TYR 330 HB3 0.02 0.06 0.12 -0.04 2.98 3.14 1xnjA1 TYR 330 HD2 0.03 0.19 0.01 -0.04 7.15 7.33 1xnjA1 TYR 330 HE2 0.12 -0.05 -0.07 -0.04 6.85 6.81 1xnjA1 GLU 331 H -0.29 0.18 0.10 -0.55 8.60 8.03 1xnjA1 GLU 331 HA -0.19 0.02 0.35 -0.75 4.29 3.72 1xnjA1 GLU 331 HB2 -0.35 0.12 -0.17 -0.04 2.09 1.65 1xnjA1 GLU 331 HB3 -0.19 0.04 0.22 -0.04 1.99 2.02 1xnjA1 GLU 331 HG2 -0.30 0.01 0.05 -0.04 2.34 2.06 1xnjA1 GLU 331 HG3 -1.22 -0.07 -0.03 -0.04 2.34 0.98 1xnjA1 GLY 332 H -0.03 0.05 -0.31 -0.55 8.43 7.59 1xnjA1 GLY 332 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.70 1xnjA1 GLY 332 HA3 -0.02 0.09 0.26 -0.51 4.01 3.84 1xnjA1 ARG 333 H -0.01 0.49 -0.49 -0.55 8.46 7.90 1xnjA1 ARG 333 HA 0.01 0.11 0.84 -0.75 4.34 4.56 1xnjA1 ARG 333 HB2 0.03 0.08 0.07 -0.04 1.90 2.04 1xnjA1 ARG 333 HB3 0.02 0.00 -0.06 -0.04 1.80 1.72 1xnjA1 ARG 333 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 1xnjA1 ARG 333 HG3 -0.03 0.20 -0.04 -0.04 1.67 1.76 1xnjA1 ARG 333 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1xnjA1 ARG 333 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1xnjA1 ARG 334 H 0.03 0.17 0.12 -0.55 8.46 8.23 1xnjA1 ARG 334 HA 0.06 0.20 0.73 -0.75 4.34 4.57 1xnjA1 ARG 334 HB2 0.02 -0.02 0.15 -0.04 1.90 2.01 1xnjA1 ARG 334 HB3 0.04 0.03 -0.01 -0.04 1.80 1.81 1xnjA1 ARG 334 HG2 0.05 0.01 -0.13 -0.04 1.67 1.55 1xnjA1 ARG 334 HG3 0.03 -0.08 -0.09 -0.04 1.67 1.49 1xnjA1 ARG 334 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 1xnjA1 ARG 334 HD3 0.02 0.17 -0.46 -0.04 3.22 2.92 1xnjA1 VAL 335 H 0.08 0.67 0.43 -0.55 8.24 8.86 1xnjA1 VAL 335 HA 0.05 0.07 0.50 -0.75 4.13 4.00 1xnjA1 VAL 335 HB 0.06 -0.01 0.03 -0.04 2.12 2.17 1xnjA1 VAL 335 HG13 0.11 0.04 -0.10 -0.04 0.97 0.98 1xnjA1 VAL 335 HG23 0.10 0.02 -0.16 -0.04 0.95 0.87 1xnjA1 ALA 336 H 0.05 0.30 0.20 -0.55 8.40 8.41 1xnjA1 ALA 336 HA 0.02 0.21 0.67 -0.75 4.34 4.49 1xnjA1 ALA 336 HB3 0.03 0.01 -0.09 -0.04 1.41 1.31 1xnjA1 ILE 337 H -0.02 0.68 0.34 -0.55 8.25 8.70 1xnjA1 ILE 337 HA -0.07 0.29 0.83 -0.75 4.18 4.47 1xnjA1 ILE 337 HB -0.03 -0.03 0.18 -0.04 1.89 1.96 1xnjA1 ILE 337 HG12 -0.00 0.06 -0.07 -0.04 1.49 1.44 1xnjA1 ILE 337 HG13 -0.00 -0.12 -0.32 -0.04 1.21 0.73 1xnjA1 ILE 337 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 1xnjA1 ILE 337 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1xnjA1 LEU 338 H -0.36 0.53 0.16 -0.55 8.37 8.16 1xnjA1 LEU 338 HA -0.15 0.32 0.86 -0.75 4.35 4.63 1xnjA1 LEU 338 HB2 -0.33 -0.08 -0.13 -0.04 1.64 1.06 1xnjA1 LEU 338 HB3 -1.10 -0.03 -0.03 -0.04 1.64 0.44 1xnjA1 LEU 338 HG -0.19 0.09 -0.45 -0.04 1.64 1.05 1xnjA1 LEU 338 HD13 0.05 0.02 -0.48 -0.04 0.93 0.48 1xnjA1 LEU 338 HD23 -0.15 -0.02 -0.36 -0.04 0.89 0.32 1xnjA1 ARG 339 H -0.09 0.79 0.25 -0.55 8.46 8.85 1xnjA1 ARG 339 HA -0.05 0.20 0.90 -0.75 4.34 4.64 1xnjA1 ARG 339 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 1xnjA1 ARG 339 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 1xnjA1 ARG 339 HG2 -0.02 0.09 0.10 -0.04 1.67 1.81 1xnjA1 ARG 339 HG3 -0.04 -0.04 -0.12 -0.04 1.67 1.43 1xnjA1 ARG 339 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1xnjA1 ARG 339 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1xnjA1 ASN 340 H 0.01 0.67 0.30 -0.55 8.53 8.97 1xnjA1 ASN 340 HA 0.04 0.05 0.42 -0.75 4.76 4.51 1xnjA1 ASN 340 HB2 0.00 0.02 0.10 -0.04 2.88 2.97 1xnjA1 ASN 340 HB3 0.02 -0.03 0.16 -0.04 2.79 2.90 1xnjA1 ASN 340 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 1xnjA1 ASN 340 HD22 -0.00 0.01 -0.12 -0.04 7.74 7.59 1xnjA1 PRO 341 HA -0.03 0.36 0.49 -0.51 4.44 4.76 1xnjA1 PRO 341 HB2 -0.06 -0.06 -0.15 -0.04 2.28 1.97 1xnjA1 PRO 341 HB3 0.02 -0.02 -0.20 -0.04 2.02 1.78 1xnjA1 PRO 341 HG2 0.28 0.06 -0.01 -0.04 2.03 2.32 1xnjA1 PRO 341 HG3 0.34 0.02 -0.21 -0.04 2.03 2.14 1xnjA1 PRO 341 HD2 0.10 0.13 0.18 -0.04 3.68 4.04 1xnjA1 PRO 341 HD3 0.04 0.05 -0.23 -0.04 3.65 3.47 1xnjA1 GLU 342 H -0.05 0.58 0.33 -0.55 8.60 8.92 1xnjA1 GLU 342 HA 0.15 0.13 0.60 -0.75 4.29 4.42 1xnjA1 GLU 342 HB2 0.13 -0.01 0.07 -0.04 2.09 2.23 1xnjA1 GLU 342 HB3 0.07 0.13 -0.01 -0.04 1.99 2.13 1xnjA1 GLU 342 HG2 0.05 0.10 -0.00 -0.04 2.34 2.45 1xnjA1 GLU 342 HG3 0.17 -0.08 -0.11 -0.04 2.34 2.28 1xnjA1 PHE 343 H 0.34 0.21 0.18 -0.55 8.34 8.52 1xnjA1 PHE 343 HA 0.14 0.42 0.75 -0.75 4.62 5.17 1xnjA1 PHE 343 HB2 -0.13 -0.02 0.11 -0.04 3.15 3.07 1xnjA1 PHE 343 HB3 -0.23 -0.02 0.03 -0.04 3.06 2.79 1xnjA1 PHE 343 HD2 -0.10 -0.03 -0.11 -0.04 7.28 7.00 1xnjA1 PHE 343 HE2 -0.08 0.04 -0.21 -0.04 7.38 7.09 1xnjA1 PHE 343 HZ -0.12 0.07 -0.32 -0.04 7.32 6.90 1xnjA1 PHE 344 H 0.18 0.62 0.42 -0.55 8.34 9.01 1xnjA1 PHE 344 HA 0.40 0.06 0.46 -0.75 4.62 4.79 1xnjA1 PHE 344 HB2 0.10 -0.03 0.14 -0.04 3.15 3.32 1xnjA1 PHE 344 HB3 0.14 0.08 0.07 -0.04 3.06 3.31 1xnjA1 PHE 344 HD2 -0.01 0.05 -0.34 -0.04 7.28 6.93 1xnjA1 PHE 344 HE2 -0.40 0.05 -0.17 -0.04 7.38 6.81 1xnjA1 PHE 344 HZ -0.26 0.21 -0.33 -0.04 7.32 6.90 1xnjA1 GLU 345 H 0.17 0.14 0.14 -0.55 8.60 8.50 1xnjA1 GLU 345 HA -0.70 0.17 0.53 -0.75 4.29 3.54 1xnjA1 GLU 345 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.13 1xnjA1 GLU 345 HB3 -0.16 -0.03 -0.28 -0.04 1.99 1.48 1xnjA1 GLU 345 HG2 -0.75 0.09 0.03 -0.04 2.34 1.67 1xnjA1 GLU 345 HG3 -0.35 -0.02 0.03 -0.04 2.34 1.97 1xnjA1 HIS 346 H -0.31 0.68 0.13 -0.55 8.41 8.36 1xnjA1 HIS 346 HA -0.18 0.09 0.57 -0.75 4.63 4.35 1xnjA1 HIS 346 HB2 -0.23 -0.05 -0.41 -0.04 3.26 2.53 1xnjA1 HIS 346 HB3 -0.20 -0.02 0.18 -0.04 3.20 3.13 1xnjA1 HIS 346 HD2 -0.02 -0.03 -0.21 -0.04 6.97 6.66 1xnjA1 HIS 346 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 1xnjA1 ARG 347 H 0.11 0.35 -0.02 -0.55 8.46 8.34 1xnjA1 ARG 347 HA -0.08 0.10 0.67 -0.75 4.34 4.27 1xnjA1 ARG 347 HB2 0.07 -0.00 0.16 -0.04 1.90 2.09 1xnjA1 ARG 347 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 1xnjA1 ARG 347 HG2 -0.03 -0.04 -0.20 -0.04 1.67 1.36 1xnjA1 ARG 347 HG3 0.10 0.13 0.00 -0.04 1.67 1.86 1xnjA1 ARG 347 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1xnjA1 ARG 347 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 1xnjA1 LYS 348 H -0.16 0.28 0.12 -0.55 8.42 8.10 1xnjA1 LYS 348 HA -0.17 0.07 -0.11 -0.75 4.32 3.35 1xnjA1 LYS 348 HB2 -0.20 -0.03 0.12 -0.04 1.87 1.72 1xnjA1 LYS 348 HB3 -0.18 0.04 -0.12 -0.04 1.79 1.49 1xnjA1 LYS 348 HG2 -0.96 -0.03 -0.15 -0.04 1.46 0.28 1xnjA1 LYS 348 HG3 -0.76 0.07 -0.15 -0.04 1.46 0.59 1xnjA1 LYS 348 HD2 -0.23 -0.03 0.01 -0.04 1.69 1.39 1xnjA1 LYS 348 HD3 -0.37 0.16 -0.05 -0.04 1.68 1.38 1xnjA1 LYS 348 HE2 -0.27 0.00 -0.02 -0.04 2.99 2.66 1xnjA1 LYS 348 HE3 -0.19 -0.14 0.04 -0.04 2.99 2.66 1xnjA1 GLU 349 H -0.07 0.08 0.03 -0.55 8.60 8.09 1xnjA1 GLU 349 HA -0.02 0.13 0.40 -0.75 4.29 4.05 1xnjA1 GLU 349 HB2 -0.03 0.04 0.09 -0.04 2.09 2.14 1xnjA1 GLU 349 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.91 1xnjA1 GLU 349 HG2 0.01 0.00 -0.29 -0.04 2.34 2.02 1xnjA1 GLU 349 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1xnjA1 GLU 350 H 0.00 0.06 -0.21 -0.55 8.60 7.90 1xnjA1 GLU 350 HA 0.03 0.06 0.51 -0.75 4.29 4.14 1xnjA1 GLU 350 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 1xnjA1 GLU 350 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1xnjA1 GLU 350 HG2 0.01 0.05 -0.20 -0.04 2.34 2.16 1xnjA1 GLU 350 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 1xnjA1 ARG 351 H 0.07 0.43 -0.24 -0.55 8.46 8.17 1xnjA1 ARG 351 HA 0.03 0.05 0.26 -0.75 4.34 3.94 1xnjA1 ARG 351 HB2 0.26 0.01 -0.01 -0.04 1.90 2.13 1xnjA1 ARG 351 HB3 0.18 0.04 0.06 -0.04 1.80 2.03 1xnjA1 ARG 351 HG2 0.23 0.00 -0.33 -0.04 1.67 1.53 1xnjA1 ARG 351 HG3 0.24 0.00 -0.07 -0.04 1.67 1.79 1xnjA1 ARG 351 HD2 0.46 -0.03 -0.14 -0.04 3.22 3.47 1xnjA1 ARG 351 HD3 0.42 0.00 -0.13 -0.04 3.22 3.47 1xnjA1 CYS 352 H 0.14 0.68 0.00 -0.55 8.50 8.77 1xnjA1 CYS 352 HA 0.65 -0.02 0.55 -0.75 4.58 5.01 1xnjA1 CYS 352 HB2 0.06 0.05 0.20 -0.04 2.97 3.24 1xnjA1 CYS 352 HB3 0.06 -0.01 0.07 -0.04 2.97 3.05 1xnjA1 ALA 353 H 0.09 0.52 -0.29 -0.55 8.40 8.17 1xnjA1 ALA 353 HA 0.12 -0.07 0.17 -0.75 4.34 3.81 1xnjA1 ALA 353 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1xnjA1 ARG 354 H 0.05 0.60 -0.09 -0.55 8.46 8.47 1xnjA1 ARG 354 HA 0.01 0.03 0.47 -0.75 4.34 4.09 1xnjA1 ARG 354 HB2 -0.06 0.02 0.11 -0.04 1.90 1.92 1xnjA1 ARG 354 HB3 -0.07 0.15 0.02 -0.04 1.80 1.86 1xnjA1 ARG 354 HG2 0.02 -0.05 0.01 -0.04 1.67 1.60 1xnjA1 ARG 354 HG3 0.01 0.07 0.07 -0.04 1.67 1.77 1xnjA1 ARG 354 HD2 -0.10 -0.04 -0.12 -0.04 3.22 2.92 1xnjA1 ARG 354 HD3 0.10 0.12 -0.09 -0.04 3.22 3.31 1xnjA1 GLN 355 H 0.01 0.56 -0.06 -0.55 8.47 8.43 1xnjA1 GLN 355 HA -0.29 0.14 0.54 -0.75 4.36 4.00 1xnjA1 GLN 355 HB2 -0.30 -0.01 0.11 -0.04 2.15 1.90 1xnjA1 GLN 355 HB3 -0.33 -0.02 0.16 -0.04 2.02 1.79 1xnjA1 GLN 355 HG2 -2.23 -0.07 -0.16 -0.04 2.40 -0.10 1xnjA1 GLN 355 HG3 -0.77 0.06 0.06 -0.04 2.39 1.71 1xnjA1 GLN 355 HE21 -0.42 0.00 -0.05 -0.04 6.97 6.46 1xnjA1 GLN 355 HE22 -0.80 -0.05 -0.06 -0.04 7.69 6.74 1xnjA1 TRP 356 H 0.26 0.67 0.06 -0.55 7.97 8.41 1xnjA1 TRP 356 HA 0.08 0.18 0.70 -0.75 4.62 4.82 1xnjA1 TRP 356 HB2 -0.04 0.24 0.16 -0.04 3.23 3.55 1xnjA1 TRP 356 HB3 0.01 -0.10 0.04 -0.04 3.23 3.14 1xnjA1 TRP 356 HD1 0.09 0.17 -0.05 -0.04 7.22 7.39 1xnjA1 TRP 356 HE1 0.08 0.41 -0.25 -0.04 10.20 10.40 1xnjA1 TRP 356 HE3 -0.04 0.21 0.18 -0.04 7.59 7.90 1xnjA1 TRP 356 HZ2 -0.41 -0.04 -0.09 -0.04 7.44 6.85 1xnjA1 TRP 356 HZ3 0.03 -0.02 -0.12 -0.04 7.13 6.97 1xnjA1 TRP 356 HH2 0.06 -0.00 -0.12 -0.04 7.19 7.08 1xnjA1 GLY 357 H 0.15 0.48 -0.15 -0.55 8.43 8.37 1xnjA1 GLY 357 HA2 0.13 0.11 0.40 -0.51 4.01 4.14 1xnjA1 GLY 357 HA3 0.22 -0.00 0.60 -0.51 4.01 4.32 1xnjA1 THR 358 H 0.20 0.39 -0.05 -0.55 8.28 8.27 1xnjA1 THR 358 HA 0.09 -0.01 0.34 -0.75 4.39 4.06 1xnjA1 THR 358 HB 0.12 0.34 0.19 -0.04 4.32 4.93 1xnjA1 THR 358 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 1xnjA1 THR 359 H 0.04 0.13 0.06 -0.55 8.28 7.96 1xnjA1 THR 359 HA -0.00 0.29 0.74 -0.75 4.39 4.66 1xnjA1 THR 359 HB -0.02 -0.01 0.15 -0.04 4.32 4.41 1xnjA1 THR 359 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 1xnjA1 CYS 360 H -0.03 0.08 -0.09 -0.55 8.50 7.91 1xnjA1 CYS 360 HA -0.04 -0.01 0.42 -0.75 4.58 4.19 1xnjA1 CYS 360 HB2 -0.17 0.05 0.15 -0.04 2.97 2.95 1xnjA1 CYS 360 HB3 -0.15 0.07 0.13 -0.04 2.97 2.98 1xnjA1 LYS 361 H -0.04 0.12 0.22 -0.55 8.42 8.16 1xnjA1 LYS 361 HA -0.07 0.14 0.40 -0.75 4.32 4.03 1xnjA1 LYS 361 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 1xnjA1 LYS 361 HB3 -0.04 0.04 0.13 -0.04 1.79 1.88 1xnjA1 LYS 361 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 1xnjA1 LYS 361 HG3 -0.03 -0.01 -0.18 -0.04 1.46 1.20 1xnjA1 LYS 361 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.58 1xnjA1 LYS 361 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 1xnjA1 LYS 361 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1xnjA1 LYS 361 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1xnjA1 ASN 362 H -0.05 -0.03 -0.35 -0.55 8.53 7.55 1xnjA1 ASN 362 HA -0.03 0.34 1.16 -0.75 4.76 5.48 1xnjA1 ASN 362 HB2 -0.05 -0.07 -0.04 -0.04 2.88 2.68 1xnjA1 ASN 362 HB3 -0.04 0.03 0.12 -0.04 2.79 2.86 1xnjA1 ASN 362 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.93 1xnjA1 ASN 362 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.60 1xnjA1 HIS 363 H -0.02 0.51 -0.32 -0.55 8.41 8.04 1xnjA1 HIS 363 HA -0.10 0.14 0.58 -0.75 4.63 4.50 1xnjA1 HIS 363 HB2 -0.19 -0.03 0.10 -0.04 3.26 3.11 1xnjA1 HIS 363 HB3 -0.28 0.04 0.10 -0.04 3.20 3.01 1xnjA1 HIS 363 HD2 0.03 -0.01 0.05 -0.04 6.97 6.99 1xnjA1 HIS 363 HE1 0.44 0.27 0.10 -0.04 7.75 8.51 1xnjA1 PRO 364 HA 0.08 0.12 0.21 -0.51 4.44 4.34 1xnjA1 PRO 364 HB2 0.41 0.00 0.05 -0.04 2.28 2.70 1xnjA1 PRO 364 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 1xnjA1 PRO 364 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 1xnjA1 PRO 364 HG3 -0.25 0.00 0.08 -0.04 2.03 1.83 1xnjA1 PRO 364 HD2 -0.88 0.12 0.22 -0.04 3.68 3.10 1xnjA1 PRO 364 HD3 -0.25 0.24 0.28 -0.04 3.65 3.88 1xnjA1 TYR 365 H 0.59 0.17 -0.16 -0.55 8.29 8.34 1xnjA1 TYR 365 HA -0.20 0.09 0.64 -0.75 4.56 4.33 1xnjA1 TYR 365 HB2 0.54 0.06 0.05 -0.04 3.06 3.66 1xnjA1 TYR 365 HB3 0.14 0.08 0.04 -0.04 2.98 3.19 1xnjA1 TYR 365 HD2 0.14 0.12 -0.13 -0.04 7.15 7.24 1xnjA1 TYR 365 HE2 0.21 -0.01 -0.11 -0.04 6.85 6.89 1xnjA1 ILE 366 H -0.12 0.06 -0.22 -0.55 8.25 7.42 1xnjA1 ILE 366 HA -0.53 0.01 0.36 -0.75 4.18 3.27 1xnjA1 ILE 366 HB -0.33 0.04 0.06 -0.04 1.89 1.63 1xnjA1 ILE 366 HG12 -1.11 -0.02 -0.00 -0.04 1.49 0.32 1xnjA1 ILE 366 HG13 -2.16 -0.04 -0.02 -0.04 1.21 -1.05 1xnjA1 ILE 366 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.45 1xnjA1 ILE 366 HD13 -0.40 0.00 -0.12 -0.04 0.88 0.32 1xnjA1 LYS 367 H -0.07 0.67 -0.33 -0.55 8.42 8.14 1xnjA1 LYS 367 HA -0.09 0.02 0.23 -0.75 4.32 3.73 1xnjA1 LYS 367 HB2 -0.03 0.16 -0.04 -0.04 1.87 1.91 1xnjA1 LYS 367 HB3 -0.04 0.04 0.02 -0.04 1.79 1.76 1xnjA1 LYS 367 HG2 -0.04 -0.06 -0.07 -0.04 1.46 1.24 1xnjA1 LYS 367 HG3 -0.04 0.04 0.05 -0.04 1.46 1.47 1xnjA1 LYS 367 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1xnjA1 LYS 367 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1xnjA1 LYS 367 HE2 -0.02 0.15 0.01 -0.04 2.99 3.09 1xnjA1 LYS 367 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1xnjA1 MET 368 H -0.22 0.26 -0.30 -0.55 8.47 7.67 1xnjA1 MET 368 HA -0.16 0.03 0.49 -0.75 4.52 4.12 1xnjA1 MET 368 HB2 -0.65 0.12 0.15 -0.04 2.15 1.72 1xnjA1 MET 368 HB3 -0.40 -0.10 -0.00 -0.04 2.03 1.49 1xnjA1 MET 368 HG2 -0.23 -0.04 0.03 -0.04 2.63 2.35 1xnjA1 MET 368 HG3 -0.34 0.22 0.14 -0.04 2.56 2.54 1xnjA1 MET 368 HE3 -1.88 0.01 -0.01 -0.04 2.10 0.17 1xnjA1 VAL 369 H -0.19 0.57 -0.06 -0.55 8.24 8.00 1xnjA1 VAL 369 HA -0.00 -0.04 0.42 -0.75 4.13 3.75 1xnjA1 VAL 369 HB -0.07 0.10 0.08 -0.04 2.12 2.19 1xnjA1 VAL 369 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.82 1xnjA1 VAL 369 HG23 0.25 0.02 -0.04 -0.04 0.95 1.15 1xnjA1 MET 370 H -0.12 0.71 -0.18 -0.55 8.47 8.34 1xnjA1 MET 370 HA -0.12 -0.01 0.50 -0.75 4.52 4.13 1xnjA1 MET 370 HB2 -0.08 0.13 0.09 -0.04 2.15 2.24 1xnjA1 MET 370 HB3 -0.08 -0.08 0.07 -0.04 2.03 1.90 1xnjA1 MET 370 HG2 -0.11 0.17 -0.07 -0.04 2.63 2.58 1xnjA1 MET 370 HG3 -0.08 -0.07 -0.02 -0.04 2.56 2.35 1xnjA1 MET 370 HE3 -0.10 -0.01 0.03 -0.04 2.10 1.98 1xnjA1 GLU 371 H -0.08 0.37 -0.34 -0.55 8.60 8.00 1xnjA1 GLU 371 HA -0.05 0.05 0.61 -0.75 4.29 4.15 1xnjA1 GLU 371 HB2 -0.06 0.08 0.16 -0.04 2.09 2.22 1xnjA1 GLU 371 HB3 -0.04 -0.12 0.13 -0.04 1.99 1.92 1xnjA1 GLU 371 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 1xnjA1 GLU 371 HG3 -0.05 0.00 -0.09 -0.04 2.34 2.16 1xnjA1 GLN 372 H -0.04 0.39 -0.44 -0.55 8.47 7.83 1xnjA1 GLN 372 HA -0.00 -0.05 0.31 -0.75 4.36 3.86 1xnjA1 GLN 372 HB2 0.07 0.23 0.11 -0.04 2.15 2.52 1xnjA1 GLN 372 HB3 0.06 -0.14 0.09 -0.04 2.02 1.99 1xnjA1 GLN 372 HG2 -0.02 -0.13 -0.00 -0.04 2.40 2.21 1xnjA1 GLN 372 HG3 -0.04 0.25 -0.00 -0.04 2.39 2.55 1xnjA1 GLN 372 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.84 1xnjA1 GLN 372 HE22 -0.06 -0.08 -0.06 -0.04 7.69 7.46 1xnjA1 GLY 373 H 0.04 -0.04 0.05 -0.55 8.43 7.94 1xnjA1 GLY 373 HA2 0.03 0.09 0.39 -0.51 4.01 4.01 1xnjA1 GLY 373 HA3 0.09 -0.05 0.10 -0.51 4.01 3.63 1xnjA1 ASP 374 H 0.04 -0.05 0.27 -0.55 8.40 8.12 1xnjA1 ASP 374 HA -0.14 0.30 0.72 -0.75 4.63 4.76 1xnjA1 ASP 374 HB2 -0.35 -0.07 0.10 -0.04 2.71 2.35 1xnjA1 ASP 374 HB3 -0.37 0.02 0.24 -0.04 2.70 2.56 1xnjA1 TRP 375 H 0.21 0.45 -0.02 -0.55 7.97 8.06 1xnjA1 TRP 375 HA -0.05 0.13 0.91 -0.75 4.62 4.85 1xnjA1 TRP 375 HB2 0.06 -0.04 -0.08 -0.04 3.23 3.12 1xnjA1 TRP 375 HB3 0.09 0.12 0.01 -0.04 3.23 3.40 1xnjA1 TRP 375 HD1 0.10 -0.13 -0.39 -0.04 7.22 6.76 1xnjA1 TRP 375 HE1 0.43 -0.04 -0.06 -0.04 10.20 10.48 1xnjA1 TRP 375 HE3 0.10 0.10 -0.21 -0.04 7.59 7.54 1xnjA1 TRP 375 HZ2 0.11 -0.01 -0.05 -0.04 7.44 7.46 1xnjA1 TRP 375 HZ3 0.13 0.00 -0.28 -0.04 7.13 6.95 1xnjA1 TRP 375 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17 1xnjA1 LEU 376 H -0.21 0.69 0.32 -0.55 8.37 8.62 1xnjA1 LEU 376 HA -0.38 0.29 0.91 -0.75 4.35 4.42 1xnjA1 LEU 376 HB2 -1.93 -0.05 -0.13 -0.04 1.64 -0.51 1xnjA1 LEU 376 HB3 -0.93 0.05 -0.13 -0.04 1.64 0.58 1xnjA1 LEU 376 HG -0.63 -0.11 -0.45 -0.04 1.64 0.41 1xnjA1 LEU 376 HD13 -0.95 0.00 -0.22 -0.04 0.93 -0.27 1xnjA1 LEU 376 HD23 -0.87 0.02 -0.21 -0.04 0.89 -0.20 1xnjA1 ILE 377 H -0.33 0.58 0.16 -0.55 8.25 8.12 1xnjA1 ILE 377 HA -0.37 0.34 0.88 -0.75 4.18 4.26 1xnjA1 ILE 377 HB -0.15 -0.07 -0.05 -0.04 1.89 1.58 1xnjA1 ILE 377 HG12 -0.45 0.01 -0.41 -0.04 1.49 0.60 1xnjA1 ILE 377 HG13 -0.14 -0.03 -0.53 -0.04 1.21 0.47 1xnjA1 ILE 377 HG23 -0.49 0.02 -0.21 -0.04 0.93 0.21 1xnjA1 ILE 377 HD13 0.06 -0.02 -0.28 -0.04 0.88 0.60 1xnjA1 GLY 378 H 0.11 0.62 0.25 -0.55 8.43 8.86 1xnjA1 GLY 378 HA2 0.12 0.16 0.46 -0.51 4.01 4.24 1xnjA1 GLY 378 HA3 0.16 -0.08 -0.01 -0.51 4.01 3.58 1xnjA1 GLY 379 H 0.06 0.55 0.08 -0.55 8.43 8.57 1xnjA1 GLY 379 HA2 -0.00 0.15 0.21 -0.51 4.01 3.86 1xnjA1 GLY 379 HA3 -0.02 0.08 0.27 -0.51 4.01 3.83 1xnjA1 ASP 380 H -0.03 0.74 0.21 -0.55 8.40 8.77 1xnjA1 ASP 380 HA -0.03 0.22 0.57 -0.75 4.63 4.64 1xnjA1 ASP 380 HB2 -0.03 -0.07 0.12 -0.04 2.71 2.69 1xnjA1 ASP 380 HB3 -0.02 0.09 0.03 -0.04 2.70 2.75 1xnjA1 LEU 381 H -0.06 0.71 0.48 -0.55 8.37 8.95 1xnjA1 LEU 381 HA -0.06 0.15 0.63 -0.75 4.35 4.31 1xnjA1 LEU 381 HB2 -0.13 -0.19 0.03 -0.04 1.64 1.30 1xnjA1 LEU 381 HB3 -0.15 0.10 0.14 -0.04 1.64 1.70 1xnjA1 LEU 381 HG -0.09 0.07 -0.32 -0.04 1.64 1.27 1xnjA1 LEU 381 HD13 0.04 0.00 -0.22 -0.04 0.93 0.72 1xnjA1 LEU 381 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.42 1xnjA1 GLN 382 H -0.05 0.75 0.40 -0.55 8.47 9.03 1xnjA1 GLN 382 HA -0.03 0.38 0.90 -0.75 4.36 4.86 1xnjA1 GLN 382 HB2 -0.02 -0.09 0.24 -0.04 2.15 2.24 1xnjA1 GLN 382 HB3 0.00 -0.02 0.00 -0.04 2.02 1.96 1xnjA1 GLN 382 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.41 1xnjA1 GLN 382 HG3 -0.03 0.01 -0.27 -0.04 2.39 2.06 1xnjA1 GLN 382 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1xnjA1 GLN 382 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.65 1xnjA1 VAL 383 H -0.03 0.70 0.16 -0.55 8.24 8.51 1xnjA1 VAL 383 HA 0.01 0.06 0.79 -0.75 4.13 4.24 1xnjA1 VAL 383 HB -0.29 -0.03 -0.05 -0.04 2.12 1.71 1xnjA1 VAL 383 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 1xnjA1 VAL 383 HG23 -0.14 0.01 -0.16 -0.04 0.95 0.62 1xnjA1 LEU 384 H 0.07 0.60 0.16 -0.55 8.37 8.65 1xnjA1 LEU 384 HA 0.07 0.06 0.53 -0.75 4.35 4.25 1xnjA1 LEU 384 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 1xnjA1 LEU 384 HB3 0.03 -0.04 0.07 -0.04 1.64 1.66 1xnjA1 LEU 384 HG 0.03 -0.01 -0.27 -0.04 1.64 1.35 1xnjA1 LEU 384 HD13 0.02 0.01 -0.25 -0.04 0.93 0.66 1xnjA1 LEU 384 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 1xnjA1 ASP 385 H 0.05 0.11 0.12 -0.55 8.40 8.13 1xnjA1 ASP 385 HA -0.00 -0.00 0.11 -0.75 4.63 3.98 1xnjA1 ASP 385 HB2 0.03 0.01 0.02 -0.04 2.71 2.73 1xnjA1 ASP 385 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1xnjA1 ARG 386 H -0.10 0.05 0.14 -0.55 8.46 8.00 1xnjA1 ARG 386 HA -0.32 0.07 0.47 -0.75 4.34 3.82 1xnjA1 ARG 386 HB2 -0.10 -0.07 0.10 -0.04 1.90 1.78 1xnjA1 ARG 386 HB3 -0.52 0.08 -0.15 -0.04 1.80 1.18 1xnjA1 ARG 386 HG2 -0.81 0.06 0.05 -0.04 1.67 0.93 1xnjA1 ARG 386 HG3 -0.25 -0.03 0.05 -0.04 1.67 1.40 1xnjA1 ARG 386 HD2 -0.35 0.01 0.02 -0.04 3.22 2.86 1xnjA1 ARG 386 HD3 -0.16 -0.03 0.00 -0.04 3.22 2.99 1xnjA1 VAL 387 H 0.10 0.11 0.15 -0.55 8.24 8.05 1xnjA1 VAL 387 HA -0.19 0.07 0.49 -0.75 4.13 3.74 1xnjA1 VAL 387 HB 0.00 0.00 0.10 -0.04 2.12 2.18 1xnjA1 VAL 387 HG13 -0.36 -0.02 -0.23 -0.04 0.97 0.32 1xnjA1 VAL 387 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1xnjA1 TYR 388 H -0.26 0.32 0.19 -0.55 8.29 7.99 1xnjA1 TYR 388 HA -0.04 0.13 0.76 -0.75 4.56 4.65 1xnjA1 TYR 388 HB2 -0.08 0.07 0.04 -0.04 3.06 3.06 1xnjA1 TYR 388 HB3 -0.03 -0.16 0.02 -0.04 2.98 2.78 1xnjA1 TYR 388 HD2 -0.01 -0.04 -0.03 -0.04 7.15 7.03 1xnjA1 TYR 388 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.77 1xnjA1 TRP 389 H 0.30 0.07 0.11 -0.55 7.97 7.90 1xnjA1 TRP 389 HA 0.12 0.38 1.17 -0.75 4.62 5.54 1xnjA1 TRP 389 HB2 0.07 -0.10 0.00 -0.04 3.23 3.16 1xnjA1 TRP 389 HB3 0.07 0.03 0.05 -0.04 3.23 3.34 1xnjA1 TRP 389 HD1 0.05 0.00 -0.14 -0.04 7.22 7.09 1xnjA1 TRP 389 HE1 -0.00 0.08 -0.16 -0.04 10.20 10.08 1xnjA1 TRP 389 HE3 0.12 -0.00 0.01 -0.04 7.59 7.68 1xnjA1 TRP 389 HZ2 -0.06 0.05 -0.21 -0.04 7.44 7.18 1xnjA1 TRP 389 HZ3 0.16 -0.06 -0.02 -0.04 7.13 7.17 1xnjA1 TRP 389 HH2 -0.17 -0.05 -0.08 -0.04 7.19 6.85 1xnjA1 ASN 390 H 0.20 0.01 0.04 -0.55 8.53 8.22 1xnjA1 ASN 390 HA 0.07 -0.04 0.32 -0.75 4.76 4.36 1xnjA1 ASN 390 HB2 0.10 0.23 -0.26 -0.04 2.88 2.91 1xnjA1 ASN 390 HB3 0.05 0.02 0.12 -0.04 2.79 2.93 1xnjA1 ASN 390 HD21 0.03 0.05 -0.15 -0.04 7.03 6.92 1xnjA1 ASN 390 HD22 0.05 0.08 -0.26 -0.04 7.74 7.58 1xnjA1 ASP 391 H 0.14 -0.18 -0.09 -0.55 8.40 7.72 1xnjA1 ASP 391 HA 0.06 0.29 0.87 -0.75 4.63 5.10 1xnjA1 ASP 391 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 1xnjA1 ASP 391 HB3 0.14 0.19 -0.19 -0.04 2.70 2.80 1xnjA1 GLY 392 H 0.07 -0.05 0.04 -0.55 8.43 7.93 1xnjA1 GLY 392 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1xnjA1 GLY 392 HA3 0.01 0.27 0.49 -0.51 4.01 4.27 1xnjA1 LEU 393 H 0.10 -0.04 -0.23 -0.55 8.37 7.65 1xnjA1 LEU 393 HA 0.20 0.32 0.94 -0.75 4.35 5.06 1xnjA1 LEU 393 HB2 0.09 -0.01 -0.08 -0.04 1.64 1.60 1xnjA1 LEU 393 HB3 0.18 0.06 0.04 -0.04 1.64 1.88 1xnjA1 LEU 393 HG 0.02 0.03 -0.40 -0.04 1.64 1.26 1xnjA1 LEU 393 HD13 -0.07 -0.00 -0.16 -0.04 0.93 0.66 1xnjA1 LEU 393 HD23 0.07 0.06 -0.08 -0.04 0.89 0.89 1xnjA1 ASP 394 H 0.12 0.02 -0.04 -0.55 8.40 7.95 1xnjA1 ASP 394 HA 0.22 0.16 0.13 -0.75 4.63 4.38 1xnjA1 ASP 394 HB2 0.14 0.01 0.13 -0.04 2.71 2.96 1xnjA1 ASP 394 HB3 0.33 0.20 0.13 -0.04 2.70 3.32 1xnjA1 GLN 395 H -0.02 0.01 -0.47 -0.55 8.47 7.44 1xnjA1 GLN 395 HA -0.02 0.09 0.18 -0.75 4.36 3.86 1xnjA1 GLN 395 HB2 -0.23 0.09 0.00 -0.04 2.15 1.96 1xnjA1 GLN 395 HB3 -0.12 -0.05 0.01 -0.04 2.02 1.82 1xnjA1 GLN 395 HG2 -0.94 0.08 -0.21 -0.04 2.40 1.29 1xnjA1 GLN 395 HG3 -0.37 0.04 -0.07 -0.04 2.39 1.95 1xnjA1 GLN 395 HE21 0.03 0.74 0.17 -0.04 6.97 7.88 1xnjA1 GLN 395 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.62 1xnjA1 TYR 396 H 0.04 0.39 -0.36 -0.55 8.29 7.81 1xnjA1 TYR 396 HA 0.07 0.26 0.97 -0.75 4.56 5.11 1xnjA1 TYR 396 HB2 0.05 0.04 -0.06 -0.04 3.06 3.06 1xnjA1 TYR 396 HB3 0.07 -0.07 0.03 -0.04 2.98 2.98 1xnjA1 TYR 396 HD2 0.04 0.16 0.02 -0.04 7.15 7.32 1xnjA1 TYR 396 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1xnjA1 ARG 397 H 0.17 0.38 -0.22 -0.55 8.46 8.24 1xnjA1 ARG 397 HA 0.21 0.18 0.84 -0.75 4.34 4.82 1xnjA1 ARG 397 HB2 0.19 -0.01 0.24 -0.04 1.90 2.28 1xnjA1 ARG 397 HB3 0.20 0.03 0.04 -0.04 1.80 2.02 1xnjA1 ARG 397 HG2 0.14 0.09 -0.13 -0.04 1.67 1.74 1xnjA1 ARG 397 HG3 0.20 0.04 -0.13 -0.04 1.67 1.74 1xnjA1 ARG 397 HD2 0.35 -0.19 -0.07 -0.04 3.22 3.26 1xnjA1 ARG 397 HD3 0.31 0.07 -0.10 -0.04 3.22 3.46 1xnjA1 LEU 398 H 0.23 0.32 0.04 -0.55 8.37 8.41 1xnjA1 LEU 398 HA 0.11 -0.01 0.53 -0.75 4.35 4.22 1xnjA1 LEU 398 HB2 0.17 0.03 0.05 -0.04 1.64 1.85 1xnjA1 LEU 398 HB3 0.06 0.06 -0.14 -0.04 1.64 1.58 1xnjA1 LEU 398 HG 0.03 -0.07 -0.10 -0.04 1.64 1.47 1xnjA1 LEU 398 HD13 0.09 0.01 -0.21 -0.04 0.93 0.79 1xnjA1 LEU 398 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1xnjA1 THR 399 H 0.07 0.01 0.20 -0.55 8.28 8.01 1xnjA1 THR 399 HA 0.14 0.21 0.60 -0.75 4.39 4.59 1xnjA1 THR 399 HB -0.08 0.18 0.27 -0.04 4.32 4.65 1xnjA1 THR 399 HG23 0.09 0.02 0.11 -0.04 1.22 1.40 1xnjA1 PRO 400 HA -0.35 0.12 0.52 -0.51 4.44 4.22 1xnjA1 PRO 400 HB2 -0.39 0.03 0.06 -0.04 2.28 1.94 1xnjA1 PRO 400 HB3 -0.48 0.18 -0.04 -0.04 2.02 1.64 1xnjA1 PRO 400 HG2 -1.06 0.14 -0.11 -0.04 2.03 0.96 1xnjA1 PRO 400 HG3 -2.56 0.04 -0.02 -0.04 2.03 -0.55 1xnjA1 PRO 400 HD2 -0.55 0.23 0.28 -0.04 3.68 3.60 1xnjA1 PRO 400 HD3 -1.14 0.11 0.14 -0.04 3.65 2.73 1xnjA1 THR 401 H -0.18 0.09 -0.21 -0.55 8.28 7.43 1xnjA1 THR 401 HA -0.10 0.17 0.31 -0.75 4.39 4.01 1xnjA1 THR 401 HB -0.07 -0.08 0.14 -0.04 4.32 4.27 1xnjA1 THR 401 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.10 1xnjA1 GLU 402 H -0.07 0.03 -0.10 -0.55 8.60 7.91 1xnjA1 GLU 402 HA -0.07 0.03 0.26 -0.75 4.29 3.76 1xnjA1 GLU 402 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 1xnjA1 GLU 402 HB3 -0.03 0.04 0.07 -0.04 1.99 2.04 1xnjA1 GLU 402 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1xnjA1 GLU 402 HG3 -0.02 -0.07 0.11 -0.04 2.34 2.31 1xnjA1 LEU 403 H -0.16 0.37 -0.54 -0.55 8.37 7.49 1xnjA1 LEU 403 HA -0.39 -0.02 0.29 -0.75 4.35 3.48 1xnjA1 LEU 403 HB2 -0.23 0.13 0.10 -0.04 1.64 1.59 1xnjA1 LEU 403 HB3 -0.68 0.04 -0.13 -0.04 1.64 0.83 1xnjA1 LEU 403 HG 0.01 0.04 -0.21 -0.04 1.64 1.44 1xnjA1 LEU 403 HD13 0.19 -0.01 -0.15 -0.04 0.93 0.92 1xnjA1 LEU 403 HD23 -0.10 -0.03 -0.11 -0.04 0.89 0.62 1xnjA1 LYS 404 H -0.21 0.69 0.04 -0.55 8.42 8.38 1xnjA1 LYS 404 HA -0.02 0.10 0.61 -0.75 4.32 4.26 1xnjA1 LYS 404 HB2 -0.07 0.05 0.17 -0.04 1.87 1.98 1xnjA1 LYS 404 HB3 0.00 -0.06 -0.03 -0.04 1.79 1.66 1xnjA1 LYS 404 HG2 0.09 0.02 -0.04 -0.04 1.46 1.48 1xnjA1 LYS 404 HG3 0.00 0.14 -0.03 -0.04 1.46 1.54 1xnjA1 LYS 404 HD2 -0.06 -0.11 -0.08 -0.04 1.69 1.40 1xnjA1 LYS 404 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.50 1xnjA1 LYS 404 HE2 0.04 -0.04 -0.16 -0.04 2.99 2.78 1xnjA1 LYS 404 HE3 -0.03 0.08 0.02 -0.04 2.99 3.02 1xnjA1 GLN 405 H -0.12 0.40 -0.30 -0.55 8.47 7.90 1xnjA1 GLN 405 HA -0.02 0.06 0.48 -0.75 4.36 4.12 1xnjA1 GLN 405 HB2 -0.05 0.03 0.05 -0.04 2.15 2.14 1xnjA1 GLN 405 HB3 -0.07 0.10 0.07 -0.04 2.02 2.09 1xnjA1 GLN 405 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.26 1xnjA1 GLN 405 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.23 1xnjA1 GLN 405 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1xnjA1 GLN 405 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 1xnjA1 LYS 406 H -0.21 0.37 -0.25 -0.55 8.42 7.77 1xnjA1 LYS 406 HA -0.04 -0.02 0.39 -0.75 4.32 3.91 1xnjA1 LYS 406 HB2 -0.10 -0.01 0.13 -0.04 1.87 1.84 1xnjA1 LYS 406 HB3 -0.32 0.11 0.22 -0.04 1.79 1.77 1xnjA1 LYS 406 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.34 1xnjA1 LYS 406 HG3 0.04 0.02 -0.22 -0.04 1.46 1.26 1xnjA1 LYS 406 HD2 0.00 -0.03 0.06 -0.04 1.69 1.69 1xnjA1 LYS 406 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1xnjA1 LYS 406 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1xnjA1 LYS 406 HE3 0.05 0.04 -0.03 -0.04 2.99 3.00 1xnjA1 PHE 407 H -0.18 0.58 -0.17 -0.55 8.34 8.02 1xnjA1 PHE 407 HA 0.02 0.00 0.21 -0.75 4.62 4.09 1xnjA1 PHE 407 HB2 0.01 0.20 0.04 -0.04 3.15 3.36 1xnjA1 PHE 407 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.96 1xnjA1 PHE 407 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.16 1xnjA1 PHE 407 HE2 -0.01 0.10 -0.13 -0.04 7.38 7.30 1xnjA1 PHE 407 HZ -0.04 -0.08 -0.13 -0.04 7.32 7.03 1xnjA1 LYS 408 H 0.09 0.26 -0.51 -0.55 8.42 7.71 1xnjA1 LYS 408 HA 0.08 0.13 0.59 -0.75 4.32 4.37 1xnjA1 LYS 408 HB2 0.05 0.21 0.17 -0.04 1.87 2.27 1xnjA1 LYS 408 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1xnjA1 LYS 408 HG2 0.03 -0.09 0.00 -0.04 1.46 1.36 1xnjA1 LYS 408 HG3 0.04 0.05 0.08 -0.04 1.46 1.60 1xnjA1 LYS 408 HD2 0.03 0.17 0.04 -0.04 1.69 1.88 1xnjA1 LYS 408 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1xnjA1 LYS 408 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 1xnjA1 LYS 408 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1xnjA1 ASP 409 H 0.04 0.58 -0.03 -0.55 8.40 8.44 1xnjA1 ASP 409 HA 0.02 -0.03 0.29 -0.75 4.63 4.15 1xnjA1 ASP 409 HB2 0.02 0.18 0.15 -0.04 2.71 3.02 1xnjA1 ASP 409 HB3 0.02 -0.10 0.05 -0.04 2.70 2.64 1xnjA1 MET 410 H 0.08 0.26 -0.60 -0.55 8.47 7.66 1xnjA1 MET 410 HA 0.05 0.06 0.75 -0.75 4.52 4.63 1xnjA1 MET 410 HB2 0.12 0.03 -0.04 -0.04 2.15 2.22 1xnjA1 MET 410 HB3 0.06 -0.03 0.06 -0.04 2.03 2.08 1xnjA1 MET 410 HG2 0.06 -0.05 -0.01 -0.04 2.63 2.58 1xnjA1 MET 410 HG3 0.08 0.23 -0.00 -0.04 2.56 2.82 1xnjA1 MET 410 HE3 0.05 -0.03 -0.13 -0.04 2.10 1.95 1xnjA1 ASN 411 H 0.06 0.75 -0.46 -0.55 8.53 8.34 1xnjA1 ASN 411 HA 0.05 0.08 0.37 -0.75 4.76 4.51 1xnjA1 ASN 411 HB2 0.04 0.01 -0.67 -0.04 2.88 2.22 1xnjA1 ASN 411 HB3 0.04 -0.11 0.20 -0.04 2.79 2.88 1xnjA1 ASN 411 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.87 1xnjA1 ASN 411 HD22 0.02 0.02 -0.15 -0.04 7.74 7.59 1xnjA1 ALA 412 H 0.09 0.52 -0.06 -0.55 8.40 8.40 1xnjA1 ALA 412 HA 0.05 0.14 0.46 -0.75 4.34 4.24 1xnjA1 ALA 412 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1xnjA1 ASP 413 H 0.10 0.26 0.19 -0.55 8.40 8.41 1xnjA1 ASP 413 HA 0.16 0.38 1.07 -0.75 4.63 5.49 1xnjA1 ASP 413 HB2 0.38 0.05 0.14 -0.04 2.71 3.24 1xnjA1 ASP 413 HB3 0.22 0.06 -0.09 -0.04 2.70 2.84 1xnjA1 ALA 414 H 0.04 0.35 0.09 -0.55 8.40 8.34 1xnjA1 ALA 414 HA 0.01 0.17 0.27 -0.75 4.34 4.03 1xnjA1 ALA 414 HB3 -0.23 0.02 0.04 -0.04 1.41 1.20 1xnjA1 VAL 415 H -0.05 0.26 0.11 -0.55 8.24 8.01 1xnjA1 VAL 415 HA -0.22 0.25 0.79 -0.75 4.13 4.19 1xnjA1 VAL 415 HB -0.26 0.04 0.26 -0.04 2.12 2.12 1xnjA1 VAL 415 HG13 -0.70 -0.00 -0.17 -0.04 0.97 0.06 1xnjA1 VAL 415 HG23 -0.69 0.01 -0.14 -0.04 0.95 0.09 1xnjA1 SER 416 H -0.08 0.59 0.24 -0.55 8.46 8.67 1xnjA1 SER 416 HA 0.10 0.19 0.82 -0.75 4.49 4.85 1xnjA1 SER 416 HB2 -0.04 0.00 0.11 -0.04 3.95 3.99 1xnjA1 SER 416 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 1xnjA1 ALA 417 H 0.03 0.52 0.35 -0.55 8.40 8.75 1xnjA1 ALA 417 HA 0.01 0.23 1.05 -0.75 4.34 4.88 1xnjA1 ALA 417 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1xnjA1 PHE 418 H 0.10 0.86 0.31 -0.55 8.34 9.05 1xnjA1 PHE 418 HA -0.23 0.16 0.88 -0.75 4.62 4.68 1xnjA1 PHE 418 HB2 -0.10 0.01 -0.05 -0.04 3.15 2.96 1xnjA1 PHE 418 HB3 -0.10 -0.10 0.19 -0.04 3.06 3.01 1xnjA1 PHE 418 HD2 -0.16 -0.01 -0.11 -0.04 7.28 6.96 1xnjA1 PHE 418 HE2 -0.23 -0.08 -0.11 -0.04 7.38 6.92 1xnjA1 PHE 418 HZ -0.04 -0.12 -0.02 -0.04 7.32 7.09 1xnjA1 GLN 419 H -0.39 0.20 0.02 -0.55 8.47 7.75 1xnjA1 GLN 419 HA -0.21 0.26 0.67 -0.75 4.36 4.32 1xnjA1 GLN 419 HB2 -0.21 0.11 0.05 -0.04 2.15 2.06 1xnjA1 GLN 419 HB3 -0.21 0.03 0.10 -0.04 2.02 1.90 1xnjA1 GLN 419 HG2 -0.15 -0.04 -0.10 -0.04 2.40 2.07 1xnjA1 GLN 419 HG3 -0.27 -0.10 -0.57 -0.04 2.39 1.42 1xnjA1 GLN 419 HE21 -0.32 0.02 -0.16 -0.04 6.97 6.48 1xnjA1 GLN 419 HE22 -0.21 -0.15 -0.23 -0.04 7.69 7.05 1xnjA1 LEU 420 H -0.22 0.45 0.23 -0.55 8.37 8.28 1xnjA1 LEU 420 HA -0.28 0.07 0.61 -0.75 4.35 4.00 1xnjA1 LEU 420 HB2 -0.16 -0.18 -0.01 -0.04 1.64 1.25 1xnjA1 LEU 420 HB3 -0.34 0.09 -0.01 -0.04 1.64 1.34 1xnjA1 LEU 420 HG 0.07 0.06 -0.32 -0.04 1.64 1.41 1xnjA1 LEU 420 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.69 1xnjA1 LEU 420 HD23 -0.25 0.05 -0.14 -0.04 0.89 0.51 1xnjA1 ARG 421 H -0.09 0.03 0.22 -0.55 8.46 8.06 1xnjA1 ARG 421 HA -0.05 0.25 0.91 -0.75 4.34 4.70 1xnjA1 ARG 421 HB2 -0.03 0.06 0.11 -0.04 1.90 2.01 1xnjA1 ARG 421 HB3 -0.06 -0.04 -0.13 -0.04 1.80 1.54 1xnjA1 ARG 421 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 1xnjA1 ARG 421 HG3 0.05 0.04 -0.28 -0.04 1.67 1.44 1xnjA1 ARG 421 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 1xnjA1 ARG 421 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.17 1xnjA1 ASN 422 H -0.05 -0.04 0.15 -0.55 8.53 8.05 1xnjA1 ASN 422 HA 0.04 0.25 0.94 -0.75 4.76 5.23 1xnjA1 ASN 422 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 1xnjA1 ASN 422 HB3 0.11 0.12 0.10 -0.04 2.79 3.07 1xnjA1 ASN 422 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.05 1xnjA1 ASN 422 HD22 0.08 0.08 0.08 -0.04 7.74 7.94 1xnjA1 PRO 423 HA 0.26 0.11 0.43 -0.51 4.44 4.73 1xnjA1 PRO 423 HB2 0.16 -0.01 -0.15 -0.04 2.28 2.23 1xnjA1 PRO 423 HB3 0.11 0.07 0.01 -0.04 2.02 2.17 1xnjA1 PRO 423 HG2 0.13 0.02 0.04 -0.04 2.03 2.18 1xnjA1 PRO 423 HG3 0.02 0.09 0.03 -0.04 2.03 2.12 1xnjA1 PRO 423 HD2 0.12 0.04 0.21 -0.04 3.68 4.00 1xnjA1 PRO 423 HD3 0.05 0.18 0.21 -0.04 3.65 4.05 1xnjA1 VAL 424 H 0.07 0.18 0.05 -0.55 8.24 7.99 1xnjA1 VAL 424 HA 0.05 0.06 0.53 -0.75 4.13 4.02 1xnjA1 VAL 424 HB -0.08 -0.02 0.17 -0.04 2.12 2.15 1xnjA1 VAL 424 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.72 1xnjA1 VAL 424 HG23 -0.43 0.03 -0.04 -0.04 0.95 0.46 1xnjA1 HIS 425 H -0.17 0.16 0.18 -0.55 8.41 8.04 1xnjA1 HIS 425 HA -0.22 0.27 0.88 -0.75 4.63 4.80 1xnjA1 HIS 425 HB2 -1.15 0.14 0.28 -0.04 3.26 2.50 1xnjA1 HIS 425 HB3 -0.67 0.06 0.11 -0.04 3.20 2.66 1xnjA1 HIS 425 HD2 0.13 0.09 0.03 -0.04 6.97 7.18 1xnjA1 HIS 425 HE1 -0.80 0.04 -0.03 -0.04 7.75 6.91 1xnjA1 ASN 426 H -0.30 0.84 0.32 -0.55 8.53 8.84 1xnjA1 ASN 426 HA -0.06 0.03 0.38 -0.75 4.76 4.36 1xnjA1 ASN 426 HB2 -0.11 0.24 0.16 -0.04 2.88 3.13 1xnjA1 ASN 426 HB3 -0.06 0.01 0.14 -0.04 2.79 2.84 1xnjA1 ASN 426 HD21 -0.01 -0.11 -0.32 -0.04 7.03 6.56 1xnjA1 ASN 426 HD22 -0.01 0.32 -0.27 -0.04 7.74 7.74 1xnjA1 GLY 427 H -0.08 0.07 -0.34 -0.55 8.43 7.54 1xnjA1 GLY 427 HA2 -0.13 0.14 0.59 -0.51 4.01 4.10 1xnjA1 GLY 427 HA3 -0.15 0.06 0.18 -0.51 4.01 3.59 1xnjA1 HIS 428 H 0.02 0.17 -0.12 -0.55 8.41 7.93 1xnjA1 HIS 428 HA -0.01 0.08 0.42 -0.75 4.63 4.37 1xnjA1 HIS 428 HB2 -0.16 0.18 0.18 -0.04 3.26 3.42 1xnjA1 HIS 428 HB3 -0.22 0.06 -0.02 -0.04 3.20 2.98 1xnjA1 HIS 428 HD2 0.21 0.02 -0.01 -0.04 6.97 7.15 1xnjA1 HIS 428 HE1 -0.36 0.18 0.07 -0.04 7.75 7.60 1xnjA1 ALA 429 H -0.03 0.31 -0.15 -0.55 8.40 7.99 1xnjA1 ALA 429 HA -0.22 0.07 0.29 -0.75 4.34 3.73 1xnjA1 ALA 429 HB3 -0.08 0.04 -0.00 -0.04 1.41 1.33 1xnjA1 LEU 430 H -0.11 0.37 -0.48 -0.55 8.37 7.60 1xnjA1 LEU 430 HA -0.10 0.05 0.36 -0.75 4.35 3.90 1xnjA1 LEU 430 HB2 -0.14 0.10 0.13 -0.04 1.64 1.69 1xnjA1 LEU 430 HB3 -0.18 0.18 0.08 -0.04 1.64 1.69 1xnjA1 LEU 430 HG -0.20 -0.01 -0.33 -0.04 1.64 1.06 1xnjA1 LEU 430 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.84 1xnjA1 LEU 430 HD23 -0.51 0.01 -0.20 -0.04 0.89 0.14 1xnjA1 LEU 431 H -0.21 0.40 -0.35 -0.55 8.37 7.67 1xnjA1 LEU 431 HA -0.79 0.02 0.48 -0.75 4.35 3.30 1xnjA1 LEU 431 HB2 -0.25 0.20 0.17 -0.04 1.64 1.72 1xnjA1 LEU 431 HB3 -0.34 0.00 -0.17 -0.04 1.64 1.09 1xnjA1 LEU 431 HG -0.90 0.01 -0.01 -0.04 1.64 0.70 1xnjA1 LEU 431 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.89 1xnjA1 LEU 431 HD23 0.23 -0.03 -0.08 -0.04 0.89 0.97 1xnjA1 MET 432 H -0.34 0.49 -0.13 -0.55 8.47 7.93 1xnjA1 MET 432 HA -0.17 0.04 0.44 -0.75 4.52 4.08 1xnjA1 MET 432 HB2 -0.26 0.10 0.10 -0.04 2.15 2.05 1xnjA1 MET 432 HB3 -0.20 -0.01 -0.02 -0.04 2.03 1.76 1xnjA1 MET 432 HG2 -0.53 0.00 -0.08 -0.04 2.63 1.99 1xnjA1 MET 432 HG3 -0.90 0.11 -0.03 -0.04 2.56 1.69 1xnjA1 MET 432 HE3 -0.75 -0.01 -0.23 -0.04 2.10 1.06 1xnjA1 GLN 433 H -0.13 0.52 -0.25 -0.55 8.47 8.07 1xnjA1 GLN 433 HA 0.03 0.05 0.30 -0.75 4.36 3.98 1xnjA1 GLN 433 HB2 -0.06 0.01 0.17 -0.04 2.15 2.24 1xnjA1 GLN 433 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1xnjA1 GLN 433 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1xnjA1 GLN 433 HG3 -0.05 -0.01 0.00 -0.04 2.39 2.30 1xnjA1 GLN 433 HE21 -0.04 -0.14 0.01 -0.04 6.97 6.77 1xnjA1 GLN 433 HE22 -0.03 0.34 0.11 -0.04 7.69 8.07 1xnjA1 ASP 434 H -0.07 0.68 -0.09 -0.55 8.40 8.37 1xnjA1 ASP 434 HA 0.04 0.02 0.45 -0.75 4.63 4.39 1xnjA1 ASP 434 HB2 0.01 0.14 0.21 -0.04 2.71 3.03 1xnjA1 ASP 434 HB3 0.28 -0.02 0.03 -0.04 2.70 2.94 1xnjA1 THR 435 H 0.02 0.48 -0.33 -0.55 8.28 7.91 1xnjA1 THR 435 HA 0.12 0.03 0.34 -0.75 4.39 4.12 1xnjA1 THR 435 HB 0.03 0.13 0.11 -0.04 4.32 4.55 1xnjA1 THR 435 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1xnjA1 HIS 436 H 0.07 0.52 -0.25 -0.55 8.41 8.21 1xnjA1 HIS 436 HA -0.08 0.01 0.23 -0.75 4.63 4.04 1xnjA1 HIS 436 HB2 -0.06 -0.02 0.02 -0.04 3.26 3.17 1xnjA1 HIS 436 HB3 -0.05 0.09 0.15 -0.04 3.20 3.34 1xnjA1 HIS 436 HD2 -0.03 -0.03 -0.03 -0.04 6.97 6.83 1xnjA1 HIS 436 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1xnjA1 LYS 437 H -0.07 0.34 -0.38 -0.55 8.42 7.75 1xnjA1 LYS 437 HA -0.27 0.01 0.29 -0.75 4.32 3.59 1xnjA1 LYS 437 HB2 -0.04 0.10 0.17 -0.04 1.87 2.07 1xnjA1 LYS 437 HB3 -0.06 -0.06 -0.12 -0.04 1.79 1.51 1xnjA1 LYS 437 HG2 -0.10 -0.04 0.01 -0.04 1.46 1.29 1xnjA1 LYS 437 HG3 -0.07 0.09 0.01 -0.04 1.46 1.45 1xnjA1 LYS 437 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1xnjA1 LYS 437 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 1xnjA1 LYS 437 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1xnjA1 LYS 437 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1xnjA1 GLN 438 H -0.03 0.70 0.05 -0.55 8.47 8.64 1xnjA1 GLN 438 HA -0.04 -0.04 0.53 -0.75 4.36 4.06 1xnjA1 GLN 438 HB2 -0.05 0.12 0.15 -0.04 2.15 2.33 1xnjA1 GLN 438 HB3 -0.06 -0.02 -0.00 -0.04 2.02 1.89 1xnjA1 GLN 438 HG2 -0.02 -0.07 0.06 -0.04 2.40 2.34 1xnjA1 GLN 438 HG3 0.02 0.07 0.10 -0.04 2.39 2.54 1xnjA1 GLN 438 HE21 -0.10 -0.01 -0.01 -0.04 6.97 6.82 1xnjA1 GLN 438 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1xnjA1 LEU 439 H -0.12 0.56 -0.30 -0.55 8.37 7.97 1xnjA1 LEU 439 HA -0.07 0.05 0.42 -0.75 4.35 3.99 1xnjA1 LEU 439 HB2 -0.09 0.10 0.01 -0.04 1.64 1.62 1xnjA1 LEU 439 HB3 -0.24 -0.06 -0.05 -0.04 1.64 1.25 1xnjA1 LEU 439 HG -0.32 0.29 -0.03 -0.04 1.64 1.54 1xnjA1 LEU 439 HD13 -0.32 -0.04 -0.15 -0.04 0.93 0.38 1xnjA1 LEU 439 HD23 -1.34 -0.01 -0.08 -0.04 0.89 -0.59 1xnjA1 LEU 440 H -0.09 0.39 -0.08 -0.55 8.37 8.04 1xnjA1 LEU 440 HA 0.02 0.32 0.49 -0.75 4.35 4.43 1xnjA1 LEU 440 HB2 -0.14 0.07 0.23 -0.04 1.64 1.76 1xnjA1 LEU 440 HB3 -0.06 -0.09 0.02 -0.04 1.64 1.47 1xnjA1 LEU 440 HG -0.30 0.18 0.07 -0.04 1.64 1.56 1xnjA1 LEU 440 HD13 -0.10 -0.04 0.00 -0.04 0.93 0.75 1xnjA1 LEU 440 HD23 0.09 -0.00 -0.00 -0.04 0.89 0.93 1xnjA1 GLU 441 H -0.05 0.46 -0.11 -0.55 8.60 8.35 1xnjA1 GLU 441 HA -0.03 0.00 0.42 -0.75 4.29 3.93 1xnjA1 GLU 441 HB2 -0.04 0.16 0.16 -0.04 2.09 2.33 1xnjA1 GLU 441 HB3 -0.02 0.02 -0.10 -0.04 1.99 1.84 1xnjA1 GLU 441 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.29 1xnjA1 GLU 441 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.27 1xnjA1 ARG 442 H 0.01 0.35 -0.24 -0.55 8.46 8.03 1xnjA1 ARG 442 HA -0.04 0.01 0.66 -0.75 4.34 4.21 1xnjA1 ARG 442 HB2 0.15 0.07 0.16 -0.04 1.90 2.24 1xnjA1 ARG 442 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 1xnjA1 ARG 442 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1xnjA1 ARG 442 HG3 0.00 0.05 0.05 -0.04 1.67 1.72 1xnjA1 ARG 442 HD2 0.01 -0.09 -0.01 -0.04 3.22 3.10 1xnjA1 ARG 442 HD3 -0.03 0.00 -0.11 -0.04 3.22 3.05 1xnjA1 GLY 443 H -0.03 0.45 -0.43 -0.55 8.43 7.87 1xnjA1 GLY 443 HA2 -0.07 -0.04 0.20 -0.51 4.01 3.59 1xnjA1 GLY 443 HA3 -0.17 0.08 0.42 -0.51 4.01 3.83 1xnjA1 TYR 444 H -0.08 0.23 -0.18 -0.55 8.29 7.72 1xnjA1 TYR 444 HA 0.00 0.07 0.67 -0.75 4.56 4.56 1xnjA1 TYR 444 HB2 -0.05 -0.03 -0.17 -0.04 3.06 2.77 1xnjA1 TYR 444 HB3 0.01 -0.13 -0.14 -0.04 2.98 2.68 1xnjA1 TYR 444 HD2 -0.10 0.12 -0.02 -0.04 7.15 7.11 1xnjA1 TYR 444 HE2 -0.19 0.06 0.01 -0.04 6.85 6.69 1xnjA1 ARG 445 H 0.16 -0.06 0.13 -0.55 8.46 8.14 1xnjA1 ARG 445 HA 0.07 0.21 0.80 -0.75 4.34 4.67 1xnjA1 ARG 445 HB2 0.08 0.01 -0.09 -0.04 1.90 1.86 1xnjA1 ARG 445 HB3 0.05 -0.08 0.04 -0.04 1.80 1.77 1xnjA1 ARG 445 HG2 0.06 0.24 -0.13 -0.04 1.67 1.80 1xnjA1 ARG 445 HG3 0.08 -0.06 -0.02 -0.04 1.67 1.62 1xnjA1 ARG 445 HD2 0.02 -0.17 -0.04 -0.04 3.22 3.00 1xnjA1 ARG 445 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 1xnjA1 ARG 446 H 0.13 -0.08 0.03 -0.55 8.46 7.99 1xnjA1 ARG 446 HA 0.06 0.22 0.47 -0.75 4.34 4.33 1xnjA1 ARG 446 HB2 0.08 0.01 0.24 -0.04 1.90 2.20 1xnjA1 ARG 446 HB3 0.05 0.10 0.12 -0.04 1.80 2.03 1xnjA1 ARG 446 HG2 0.05 0.06 0.03 -0.04 1.67 1.76 1xnjA1 ARG 446 HG3 0.07 -0.23 -0.70 -0.04 1.67 0.78 1xnjA1 ARG 446 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 1xnjA1 ARG 446 HD3 0.04 -0.15 -0.06 -0.04 3.22 3.01 1xnjA1 PRO 447 HA -0.02 0.14 0.63 -0.51 4.44 4.68 1xnjA1 PRO 447 HB2 0.06 0.00 -0.10 -0.04 2.28 2.21 1xnjA1 PRO 447 HB3 -0.00 -0.00 -0.02 -0.04 2.02 1.96 1xnjA1 PRO 447 HG2 0.36 0.02 -0.02 -0.04 2.03 2.35 1xnjA1 PRO 447 HG3 0.15 0.07 -0.15 -0.04 2.03 2.06 1xnjA1 PRO 447 HD2 0.12 0.20 -0.28 -0.04 3.68 3.68 1xnjA1 PRO 447 HD3 0.12 0.01 -0.47 -0.04 3.65 3.28 1xnjA1 VAL 448 H -0.09 0.55 0.38 -0.55 8.24 8.53 1xnjA1 VAL 448 HA -0.08 0.28 0.86 -0.75 4.13 4.44 1xnjA1 VAL 448 HB -0.13 0.05 0.19 -0.04 2.12 2.18 1xnjA1 VAL 448 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.66 1xnjA1 VAL 448 HG23 0.01 0.02 -0.15 -0.04 0.95 0.78 1xnjA1 LEU 449 H -0.06 0.74 0.37 -0.55 8.37 8.87 1xnjA1 LEU 449 HA -0.06 0.24 0.98 -0.75 4.35 4.76 1xnjA1 LEU 449 HB2 -0.08 0.01 -0.03 -0.04 1.64 1.50 1xnjA1 LEU 449 HB3 -0.08 0.08 0.14 -0.04 1.64 1.73 1xnjA1 LEU 449 HG -0.03 -0.08 -0.34 -0.04 1.64 1.15 1xnjA1 LEU 449 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.67 1xnjA1 LEU 449 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.60 1xnjA1 LEU 450 H -0.03 0.75 0.28 -0.55 8.37 8.82 1xnjA1 LEU 450 HA 0.12 0.29 1.01 -0.75 4.35 5.01 1xnjA1 LEU 450 HB2 0.13 0.05 -0.00 -0.04 1.64 1.77 1xnjA1 LEU 450 HB3 0.01 -0.07 0.19 -0.04 1.64 1.74 1xnjA1 LEU 450 HG -0.02 -0.10 -0.41 -0.04 1.64 1.06 1xnjA1 LEU 450 HD13 0.06 0.07 -0.16 -0.04 0.93 0.85 1xnjA1 LEU 450 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.59 1xnjA1 LEU 451 H 0.08 0.56 0.08 -0.55 8.37 8.54 1xnjA1 LEU 451 HA 0.10 0.05 0.72 -0.75 4.35 4.46 1xnjA1 LEU 451 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.57 1xnjA1 LEU 451 HB3 0.06 0.02 0.15 -0.04 1.64 1.84 1xnjA1 LEU 451 HG 0.02 0.04 -0.12 -0.04 1.64 1.53 1xnjA1 LEU 451 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.77 1xnjA1 LEU 451 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.68 1xnjA1 HIS 452 H 0.14 0.47 0.18 -0.55 8.41 8.66 1xnjA1 HIS 452 HA 0.06 0.41 0.91 -0.75 4.63 5.25 1xnjA1 HIS 452 HB2 0.03 0.04 -0.31 -0.04 3.26 2.98 1xnjA1 HIS 452 HB3 -0.09 -0.11 0.08 -0.04 3.20 3.04 1xnjA1 HIS 452 HD2 0.13 0.00 -0.34 -0.04 6.97 6.72 1xnjA1 HIS 452 HE1 -0.07 0.02 -0.13 -0.04 7.75 7.52 1xnjA1 PRO 453 HA -0.05 0.17 0.62 -0.51 4.44 4.68 1xnjA1 PRO 453 HB2 -0.03 0.04 -0.17 -0.04 2.28 2.07 1xnjA1 PRO 453 HB3 0.18 -0.04 -0.04 -0.04 2.02 2.08 1xnjA1 PRO 453 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1xnjA1 PRO 453 HG3 0.08 -0.05 -0.08 -0.04 2.03 1.94 1xnjA1 PRO 453 HD2 0.12 0.48 0.06 -0.04 3.68 4.31 1xnjA1 PRO 453 HD3 0.11 -0.03 -0.15 -0.04 3.65 3.54 1xnjA1 LEU 454 H -0.11 0.53 0.46 -0.55 8.37 8.70 1xnjA1 LEU 454 HA -0.13 0.17 0.75 -0.75 4.35 4.38 1xnjA1 LEU 454 HB2 -0.11 -0.02 0.09 -0.04 1.64 1.55 1xnjA1 LEU 454 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.52 1xnjA1 LEU 454 HG -0.18 0.04 -0.00 -0.04 1.64 1.45 1xnjA1 LEU 454 HD13 0.07 -0.01 -0.22 -0.04 0.93 0.73 1xnjA1 LEU 454 HD23 -0.09 0.00 -0.40 -0.04 0.89 0.36 1xnjA1 GLY 455 H -0.24 0.31 0.25 -0.55 8.43 8.21 1xnjA1 GLY 455 HA2 -0.17 0.01 0.32 -0.51 4.01 3.67 1xnjA1 GLY 455 HA3 -0.18 -0.01 0.05 -0.51 4.01 3.35 1xnjA1 GLY 456 H -0.24 0.13 -0.12 -0.55 8.43 7.66 1xnjA1 GLY 456 HA2 -0.27 0.09 0.31 -0.51 4.01 3.63 1xnjA1 GLY 456 HA3 -0.24 0.06 -0.40 -0.51 4.01 2.92 1xnjA1 TRP 457 H 0.11 0.05 0.12 -0.55 7.97 7.70 1xnjA1 TRP 457 HA -0.07 0.01 0.42 -0.75 4.62 4.23 1xnjA1 TRP 457 HB2 -0.06 -0.06 0.15 -0.04 3.23 3.23 1xnjA1 TRP 457 HB3 0.03 -0.04 0.14 -0.04 3.23 3.32 1xnjA1 TRP 457 HD1 -0.02 -0.06 0.03 -0.04 7.22 7.14 1xnjA1 TRP 457 HE1 0.00 -0.02 -0.00 -0.04 10.20 10.14 1xnjA1 TRP 457 HE3 0.28 -0.03 -0.31 -0.04 7.59 7.49 1xnjA1 TRP 457 HZ2 0.02 -0.02 -0.08 -0.04 7.44 7.32 1xnjA1 TRP 457 HZ3 0.63 0.08 -0.19 -0.04 7.13 7.61 1xnjA1 TRP 457 HH2 0.15 -0.14 -0.35 -0.04 7.19 6.81 1xnjA1 THR 458 H -0.76 0.21 0.23 -0.55 8.28 7.42 1xnjA1 THR 458 HA -0.31 0.11 0.63 -0.75 4.39 4.07 1xnjA1 THR 458 HB -0.11 -0.09 0.13 -0.04 4.32 4.21 1xnjA1 THR 458 HG23 -0.09 0.08 -0.18 -0.04 1.22 0.99 1xnjA1 LYS 459 H -0.18 0.11 0.10 -0.55 8.42 7.89 1xnjA1 LYS 459 HA -0.64 0.11 0.47 -0.75 4.32 3.51 1xnjA1 LYS 459 HB2 -0.22 -0.02 0.10 -0.04 1.87 1.69 1xnjA1 LYS 459 HB3 -0.38 0.04 0.05 -0.04 1.79 1.46 1xnjA1 LYS 459 HG2 -0.29 0.02 0.04 -0.04 1.46 1.18 1xnjA1 LYS 459 HG3 -0.20 -0.12 -0.23 -0.04 1.46 0.86 1xnjA1 LYS 459 HD2 -0.25 -0.00 -0.02 -0.04 1.69 1.37 1xnjA1 LYS 459 HD3 -0.63 0.03 0.01 -0.04 1.68 1.05 1xnjA1 LYS 459 HE2 -0.36 0.05 0.01 -0.04 2.99 2.64 1xnjA1 LYS 459 HE3 -0.45 0.01 -0.02 -0.04 2.99 2.49 1xnjA1 ASP 460 H -0.12 0.12 0.17 -0.55 8.40 8.02 1xnjA1 ASP 460 HA -0.11 0.11 0.16 -0.75 4.63 4.04 1xnjA1 ASP 460 HB2 -0.04 -0.05 0.10 -0.04 2.71 2.68 1xnjA1 ASP 460 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.65 1xnjA1 ASP 461 H -0.08 -0.01 -0.20 -0.55 8.40 7.57 1xnjA1 ASP 461 HA 0.01 0.36 1.13 -0.75 4.63 5.38 1xnjA1 ASP 461 HB2 0.02 -0.00 0.14 -0.04 2.71 2.83 1xnjA1 ASP 461 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1xnjA1 ASP 462 H -0.07 0.45 -0.28 -0.55 8.40 7.94 1xnjA1 ASP 462 HA 0.02 -0.01 0.59 -0.75 4.63 4.47 1xnjA1 ASP 462 HB2 -0.09 0.17 0.00 -0.04 2.71 2.76 1xnjA1 ASP 462 HB3 -0.03 0.15 -0.03 -0.04 2.70 2.75 1xnjA1 VAL 463 H -0.04 0.05 0.12 -0.55 8.24 7.83 1xnjA1 VAL 463 HA -0.39 0.13 0.51 -0.75 4.13 3.62 1xnjA1 VAL 463 HB -0.15 -0.01 0.11 -0.04 2.12 2.03 1xnjA1 VAL 463 HG13 -0.68 0.01 -0.13 -0.04 0.97 0.13 1xnjA1 VAL 463 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.87 1xnjA1 PRO 464 HA -0.08 0.10 0.37 -0.51 4.44 4.31 1xnjA1 PRO 464 HB2 0.19 -0.18 -0.02 -0.04 2.28 2.22 1xnjA1 PRO 464 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1xnjA1 PRO 464 HG2 0.22 0.04 0.06 -0.04 2.03 2.32 1xnjA1 PRO 464 HG3 0.04 0.13 0.06 -0.04 2.03 2.22 1xnjA1 PRO 464 HD2 -0.47 0.01 0.18 -0.04 3.68 3.36 1xnjA1 PRO 464 HD3 -0.07 0.41 0.30 -0.04 3.65 4.25 1xnjA1 LEU 465 H -0.11 0.19 0.10 -0.55 8.37 8.01 1xnjA1 LEU 465 HA -0.14 0.14 0.25 -0.75 4.35 3.85 1xnjA1 LEU 465 HB2 -0.14 0.16 0.10 -0.04 1.64 1.72 1xnjA1 LEU 465 HB3 -0.13 -0.08 0.11 -0.04 1.64 1.50 1xnjA1 LEU 465 HG -0.14 -0.08 -0.25 -0.04 1.64 1.13 1xnjA1 LEU 465 HD13 -0.14 0.03 -0.09 -0.04 0.93 0.68 1xnjA1 LEU 465 HD23 -0.14 0.03 -0.05 -0.04 0.89 0.69 1xnjA1 MET 466 H -0.14 0.11 -0.20 -0.55 8.47 7.69 1xnjA1 MET 466 HA -0.20 0.07 0.17 -0.75 4.52 3.81 1xnjA1 MET 466 HB2 -0.21 0.03 0.06 -0.04 2.15 1.99 1xnjA1 MET 466 HB3 -0.40 -0.01 0.05 -0.04 2.03 1.63 1xnjA1 MET 466 HG2 -0.41 0.04 -0.05 -0.04 2.63 2.17 1xnjA1 MET 466 HG3 -0.55 -0.01 -0.21 -0.04 2.56 1.75 1xnjA1 MET 466 HE3 -0.10 -0.00 0.01 -0.04 2.10 1.96 1xnjA1 TRP 467 H -0.07 0.15 -0.26 -0.55 7.97 7.24 1xnjA1 TRP 467 HA -0.17 0.04 0.37 -0.75 4.62 4.11 1xnjA1 TRP 467 HB2 -0.45 0.13 0.01 -0.04 3.23 2.88 1xnjA1 TRP 467 HB3 -0.39 -0.02 -0.03 -0.04 3.23 2.75 1xnjA1 TRP 467 HD1 -0.16 -0.01 0.01 -0.04 7.22 7.01 1xnjA1 TRP 467 HE1 0.06 0.03 -0.01 -0.04 10.20 10.24 1xnjA1 TRP 467 HE3 -0.11 -0.04 -0.01 -0.04 7.59 7.38 1xnjA1 TRP 467 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.41 1xnjA1 TRP 467 HZ3 -0.05 0.00 -0.03 -0.04 7.13 7.01 1xnjA1 TRP 467 HH2 -0.02 0.02 -0.10 -0.04 7.19 7.05 1xnjA1 ARG 468 H -0.12 0.45 -0.36 -0.55 8.46 7.88 1xnjA1 ARG 468 HA -0.17 -0.03 0.34 -0.75 4.34 3.72 1xnjA1 ARG 468 HB2 -0.25 0.10 -0.04 -0.04 1.90 1.67 1xnjA1 ARG 468 HB3 -0.45 -0.05 -0.25 -0.04 1.80 1.01 1xnjA1 ARG 468 HG2 -0.07 -0.16 -0.19 -0.04 1.67 1.21 1xnjA1 ARG 468 HG3 -0.13 0.16 -0.28 -0.04 1.67 1.38 1xnjA1 ARG 468 HD2 -0.01 -0.09 -0.41 -0.04 3.22 2.67 1xnjA1 ARG 468 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 1xnjA1 MET 469 H -0.29 0.83 -0.02 -0.55 8.47 8.45 1xnjA1 MET 469 HA -0.47 0.05 0.52 -0.75 4.52 3.88 1xnjA1 MET 469 HB2 -0.24 0.05 0.04 -0.04 2.15 1.96 1xnjA1 MET 469 HB3 -0.36 -0.03 -0.10 -0.04 2.03 1.50 1xnjA1 MET 469 HG2 -0.25 0.15 -0.08 -0.04 2.63 2.40 1xnjA1 MET 469 HG3 -0.33 -0.05 -0.10 -0.04 2.56 2.04 1xnjA1 MET 469 HE3 -0.63 -0.00 -0.12 -0.04 2.10 1.32 1xnjA1 LYS 470 H -0.18 0.59 -0.14 -0.55 8.42 8.14 1xnjA1 LYS 470 HA -0.06 0.03 0.52 -0.75 4.32 4.05 1xnjA1 LYS 470 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 1xnjA1 LYS 470 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1xnjA1 LYS 470 HG2 -0.12 -0.03 0.02 -0.04 1.46 1.28 1xnjA1 LYS 470 HG3 -0.22 0.15 0.06 -0.04 1.46 1.41 1xnjA1 LYS 470 HD2 -0.61 -0.01 -0.10 -0.04 1.69 0.92 1xnjA1 LYS 470 HD3 -0.18 -0.02 -0.02 -0.04 1.68 1.42 1xnjA1 LYS 470 HE2 -0.19 -0.01 -0.02 -0.04 2.99 2.73 1xnjA1 LYS 470 HE3 -0.33 -0.01 -0.05 -0.04 2.99 2.56 1xnjA1 GLN 471 H -0.05 0.54 -0.20 -0.55 8.47 8.21 1xnjA1 GLN 471 HA 0.06 -0.02 0.61 -0.75 4.36 4.26 1xnjA1 GLN 471 HB2 0.02 0.11 0.13 -0.04 2.15 2.38 1xnjA1 GLN 471 HB3 0.02 0.13 0.15 -0.04 2.02 2.28 1xnjA1 GLN 471 HG2 0.09 0.01 0.11 -0.04 2.40 2.56 1xnjA1 GLN 471 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.39 1xnjA1 GLN 471 HE21 0.10 0.56 0.02 -0.04 6.97 7.61 1xnjA1 GLN 471 HE22 0.15 -0.06 -0.12 -0.04 7.69 7.62 1xnjA1 HIS 472 H -0.12 0.54 -0.23 -0.55 8.41 8.05 1xnjA1 HIS 472 HA -0.01 -0.03 0.41 -0.75 4.63 4.25 1xnjA1 HIS 472 HB2 -0.07 0.10 0.08 -0.04 3.26 3.33 1xnjA1 HIS 472 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.06 1xnjA1 HIS 472 HD2 -0.07 0.04 -0.10 -0.04 6.97 6.79 1xnjA1 HIS 472 HE1 -0.04 -0.05 -0.12 -0.04 7.75 7.49 1xnjA1 ALA 473 H 0.01 0.68 -0.07 -0.55 8.40 8.47 1xnjA1 ALA 473 HA 0.05 0.03 0.54 -0.75 4.34 4.20 1xnjA1 ALA 473 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1xnjA1 ALA 474 H 0.05 0.46 -0.35 -0.55 8.40 8.01 1xnjA1 ALA 474 HA 0.04 0.02 0.22 -0.75 4.34 3.87 1xnjA1 ALA 474 HB3 0.06 0.00 -0.12 -0.04 1.41 1.32 1xnjA1 VAL 475 H 0.06 0.44 -0.35 -0.55 8.24 7.85 1xnjA1 VAL 475 HA 0.04 -0.07 0.47 -0.75 4.13 3.81 1xnjA1 VAL 475 HB 0.03 0.21 0.20 -0.04 2.12 2.51 1xnjA1 VAL 475 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.73 1xnjA1 VAL 475 HG23 0.05 0.04 0.10 -0.04 0.95 1.10 1xnjA1 LEU 476 H 0.03 0.48 -0.07 -0.55 8.37 8.28 1xnjA1 LEU 476 HA 0.01 0.12 0.53 -0.75 4.35 4.25 1xnjA1 LEU 476 HB2 0.04 0.09 0.19 -0.04 1.64 1.91 1xnjA1 LEU 476 HB3 0.03 0.01 0.03 -0.04 1.64 1.66 1xnjA1 LEU 476 HG 0.01 0.03 -0.22 -0.04 1.64 1.41 1xnjA1 LEU 476 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xnjA1 LEU 476 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 1xnjA1 GLU 477 H 0.03 0.56 -0.09 -0.55 8.60 8.56 1xnjA1 GLU 477 HA 0.02 0.06 0.50 -0.75 4.29 4.11 1xnjA1 GLU 477 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 1xnjA1 GLU 477 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 1xnjA1 GLU 477 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 1xnjA1 GLU 477 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 1xnjA1 GLU 478 H 0.03 0.34 -0.31 -0.55 8.60 8.12 1xnjA1 GLU 478 HA 0.02 0.12 0.73 -0.75 4.29 4.41 1xnjA1 GLU 478 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 1xnjA1 GLU 478 HB3 0.03 -0.04 0.15 -0.04 1.99 2.08 1xnjA1 GLU 478 HG2 0.04 0.07 -0.01 -0.04 2.34 2.40 1xnjA1 GLU 478 HG3 0.05 -0.10 0.01 -0.04 2.34 2.26 1xnjA1 GLY 479 H 0.01 0.36 -0.42 -0.55 8.43 7.84 1xnjA1 GLY 479 HA2 0.00 0.20 0.27 -0.51 4.01 3.97 1xnjA1 GLY 479 HA3 0.01 0.02 0.12 -0.51 4.01 3.65 1xnjA1 VAL 480 H 0.00 0.14 -0.29 -0.55 8.24 7.54 1xnjA1 VAL 480 HA -0.01 0.08 0.54 -0.75 4.13 3.98 1xnjA1 VAL 480 HB -0.01 0.03 0.04 -0.04 2.12 2.14 1xnjA1 VAL 480 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1xnjA1 VAL 480 HG23 -0.00 -0.02 -0.00 -0.04 0.95 0.89 1xnjA1 LEU 481 H -0.02 0.25 -0.20 -0.55 8.37 7.85 1xnjA1 LEU 481 HA -0.04 0.17 0.54 -0.75 4.35 4.26 1xnjA1 LEU 481 HB2 -0.04 -0.06 -0.16 -0.04 1.64 1.34 1xnjA1 LEU 481 HB3 -0.06 0.07 -0.12 -0.04 1.64 1.48 1xnjA1 LEU 481 HG -0.07 -0.12 -0.46 -0.04 1.64 0.94 1xnjA1 LEU 481 HD13 -0.12 -0.01 -0.15 -0.04 0.93 0.61 1xnjA1 LEU 481 HD23 -0.12 0.06 -0.05 -0.04 0.89 0.74 1xnjA1 ASN 482 H -0.05 0.18 0.00 -0.55 8.53 8.12 1xnjA1 ASN 482 HA -0.01 0.22 0.63 -0.75 4.76 4.84 1xnjA1 ASN 482 HB2 -0.02 0.09 0.04 -0.04 2.88 2.95 1xnjA1 ASN 482 HB3 -0.06 0.02 0.14 -0.04 2.79 2.84 1xnjA1 ASN 482 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1xnjA1 ASN 482 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.74 1xnjA1 PRO 483 HA 0.02 0.09 0.39 -0.51 4.44 4.42 1xnjA1 PRO 483 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 1xnjA1 PRO 483 HB3 0.03 -0.01 0.10 -0.04 2.02 2.09 1xnjA1 PRO 483 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1xnjA1 PRO 483 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 1xnjA1 PRO 483 HD2 0.00 0.02 0.31 -0.04 3.68 3.97 1xnjA1 PRO 483 HD3 0.00 0.45 0.43 -0.04 3.65 4.49 1xnjA1 GLU 484 H -0.00 0.02 -0.35 -0.55 8.60 7.72 1xnjA1 GLU 484 HA 0.01 0.11 0.34 -0.75 4.29 4.00 1xnjA1 GLU 484 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.01 1xnjA1 GLU 484 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 1xnjA1 GLU 484 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1xnjA1 GLU 484 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 1xnjA1 THR 485 H -0.03 0.08 -0.22 -0.55 8.28 7.56 1xnjA1 THR 485 HA -0.01 0.30 0.93 -0.75 4.39 4.85 1xnjA1 THR 485 HB -0.12 0.14 0.28 -0.04 4.32 4.58 1xnjA1 THR 485 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 1xnjA1 THR 486 H 0.01 0.41 -0.35 -0.55 8.28 7.81 1xnjA1 THR 486 HA -0.00 0.17 1.04 -0.75 4.39 4.85 1xnjA1 THR 486 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 1xnjA1 THR 486 HG23 0.01 -0.04 -0.26 -0.04 1.22 0.89 1xnjA1 VAL 487 H 0.09 0.87 0.38 -0.55 8.24 9.04 1xnjA1 VAL 487 HA 0.10 0.13 0.90 -0.75 4.13 4.52 1xnjA1 VAL 487 HB 0.26 -0.03 0.16 -0.04 2.12 2.47 1xnjA1 VAL 487 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1xnjA1 VAL 487 HG23 0.22 0.01 -0.15 -0.04 0.95 0.99 1xnjA1 VAL 488 H 0.13 0.19 0.11 -0.55 8.24 8.13 1xnjA1 VAL 488 HA 0.13 0.34 1.01 -0.75 4.13 4.85 1xnjA1 VAL 488 HB 0.18 -0.03 0.14 -0.04 2.12 2.37 1xnjA1 VAL 488 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1xnjA1 VAL 488 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.87 1xnjA1 ALA 489 H 0.21 0.70 0.39 -0.55 8.40 9.15 1xnjA1 ALA 489 HA 0.29 0.17 0.93 -0.75 4.34 4.98 1xnjA1 ALA 489 HB3 0.29 -0.01 -0.11 -0.04 1.41 1.54 1xnjA1 ILE 490 H 0.22 0.50 0.20 -0.55 8.25 8.63 1xnjA1 ILE 490 HA -0.03 0.33 0.77 -0.75 4.18 4.50 1xnjA1 ILE 490 HB 0.09 -0.05 -0.08 -0.04 1.89 1.81 1xnjA1 ILE 490 HG12 -0.08 0.05 -0.21 -0.04 1.49 1.21 1xnjA1 ILE 490 HG13 0.04 -0.03 -0.31 -0.04 1.21 0.87 1xnjA1 ILE 490 HG23 -0.09 -0.01 -0.34 -0.04 0.93 0.44 1xnjA1 ILE 490 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1xnjA1 PHE 491 H -0.29 0.63 0.07 -0.55 8.34 8.20 1xnjA1 PHE 491 HA -0.61 0.20 0.59 -0.75 4.62 4.04 1xnjA1 PHE 491 HB2 -1.42 0.11 -0.05 -0.04 3.15 1.74 1xnjA1 PHE 491 HB3 -0.59 -0.08 0.04 -0.04 3.06 2.38 1xnjA1 PHE 491 HD2 -1.05 0.03 -0.02 -0.04 7.28 6.20 1xnjA1 PHE 491 HE2 -0.66 0.02 -0.06 -0.04 7.38 6.64 1xnjA1 PHE 491 HZ -0.88 0.06 -0.08 -0.04 7.32 6.37 1xnjA1 PRO 492 HA -0.34 0.07 0.15 -0.51 4.44 3.81 1xnjA1 PRO 492 HB2 -0.15 -0.01 -0.03 -0.04 2.28 2.04 1xnjA1 PRO 492 HB3 -0.04 0.04 -0.05 -0.04 2.02 1.93 1xnjA1 PRO 492 HG2 -0.63 -0.01 -0.10 -0.04 2.03 1.25 1xnjA1 PRO 492 HG3 0.08 0.08 -0.07 -0.04 2.03 2.07 1xnjA1 PRO 492 HD2 -1.38 0.09 0.14 -0.04 3.68 2.49 1xnjA1 PRO 492 HD3 -0.13 0.33 0.18 -0.04 3.65 3.99 1xnjA1 SER 493 H -1.65 0.10 -0.42 -0.55 8.46 5.94 1xnjA1 SER 493 HA -0.64 0.11 0.25 -0.75 4.49 3.46 1xnjA1 SER 493 HB2 -0.84 0.01 -0.02 -0.04 3.95 3.06 1xnjA1 SER 493 HB3 -0.36 -0.05 -0.11 -0.04 3.93 3.37 1xnjA1 PRO 494 HA 0.01 0.03 0.58 -0.51 4.44 4.54 1xnjA1 PRO 494 HB2 -0.09 0.04 -0.07 -0.04 2.28 2.11 1xnjA1 PRO 494 HB3 0.15 -0.02 0.10 -0.04 2.02 2.21 1xnjA1 PRO 494 HG2 -1.36 0.05 0.06 -0.04 2.03 0.74 1xnjA1 PRO 494 HG3 -0.45 -0.06 0.15 -0.04 2.03 1.63 1xnjA1 PRO 494 HD2 -2.24 0.11 0.11 -0.04 3.68 1.63 1xnjA1 PRO 494 HD3 -0.95 0.23 0.08 -0.04 3.65 2.96 1xnjA1 MET 495 H 0.30 0.72 0.15 -0.55 8.47 9.10 1xnjA1 MET 495 HA 0.14 0.05 0.65 -0.75 4.52 4.61 1xnjA1 MET 495 HB2 -0.02 0.11 0.06 -0.04 2.15 2.27 1xnjA1 MET 495 HB3 0.10 -0.00 0.18 -0.04 2.03 2.27 1xnjA1 MET 495 HG2 -0.71 -0.00 -0.01 -0.04 2.63 1.87 1xnjA1 MET 495 HG3 -0.96 -0.16 -0.11 -0.04 2.56 1.28 1xnjA1 MET 495 HE3 -0.11 -0.03 0.04 -0.04 2.10 1.97 1xnjA1 MET 496 H 0.11 0.10 0.10 -0.55 8.47 8.23 1xnjA1 MET 496 HA 0.24 0.16 0.68 -0.75 4.52 4.85 1xnjA1 MET 496 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.08 1xnjA1 MET 496 HB3 0.03 0.04 -0.08 -0.04 2.03 1.98 1xnjA1 MET 496 HG2 -0.91 -0.01 -0.14 -0.04 2.63 1.53 1xnjA1 MET 496 HG3 -0.08 -0.00 -0.47 -0.04 2.56 1.97 1xnjA1 MET 496 HE3 0.02 0.03 -0.11 -0.04 2.10 2.00 1xnjA1 TYR 497 H -0.00 -0.00 0.04 -0.55 8.29 7.77 1xnjA1 TYR 497 HA 0.33 0.14 0.29 -0.75 4.56 4.56 1xnjA1 TYR 497 HB2 0.45 0.07 0.14 -0.04 3.06 3.67 1xnjA1 TYR 497 HB3 0.31 0.02 -0.00 -0.04 2.98 3.26 1xnjA1 TYR 497 HD2 0.36 0.12 -0.31 -0.04 7.15 7.27 1xnjA1 TYR 497 HE2 0.14 0.04 -0.08 -0.04 6.85 6.90 1xnjA1 ALA 498 H 0.14 -0.02 0.03 -0.55 8.40 8.00 1xnjA1 ALA 498 HA 0.43 0.30 0.80 -0.75 4.34 5.12 1xnjA1 ALA 498 HB3 -0.67 0.07 -0.08 -0.04 1.41 0.69 1xnjA1 GLY 499 H 0.09 0.45 -0.04 -0.55 8.43 8.39 1xnjA1 GLY 499 HA2 -0.10 0.26 0.09 -0.51 4.01 3.74 1xnjA1 GLY 499 HA3 -0.99 0.06 0.23 -0.51 4.01 2.81 1xnjA1 PRO 500 HA -0.08 0.02 0.56 -0.51 4.44 4.43 1xnjA1 PRO 500 HB2 -0.06 0.15 -0.02 -0.04 2.28 2.30 1xnjA1 PRO 500 HB3 -0.00 -0.02 -0.10 -0.04 2.02 1.86 1xnjA1 PRO 500 HG2 -0.09 0.16 0.06 -0.04 2.03 2.12 1xnjA1 PRO 500 HG3 0.08 -0.08 0.02 -0.04 2.03 2.00 1xnjA1 PRO 500 HD2 -1.14 0.25 0.17 -0.04 3.68 2.93 1xnjA1 PRO 500 HD3 -0.32 -0.00 0.11 -0.04 3.65 3.39 1xnjA1 THR 501 H -0.27 0.41 -0.14 -0.55 8.28 7.73 1xnjA1 THR 501 HA -0.12 0.14 0.46 -0.75 4.39 4.11 1xnjA1 THR 501 HB -0.28 0.10 0.21 -0.04 4.32 4.31 1xnjA1 THR 501 HG23 -0.24 -0.03 0.00 -0.04 1.22 0.90 1xnjA1 GLU 502 H -0.21 0.27 -0.52 -0.55 8.60 7.59 1xnjA1 GLU 502 HA -0.10 0.10 0.21 -0.75 4.29 3.74 1xnjA1 GLU 502 HB2 -0.19 0.01 -0.03 -0.04 2.09 1.84 1xnjA1 GLU 502 HB3 -0.17 0.03 -0.07 -0.04 1.99 1.74 1xnjA1 GLU 502 HG2 -0.80 0.04 -0.18 -0.04 2.34 1.36 1xnjA1 GLU 502 HG3 -0.10 0.09 0.02 -0.04 2.34 2.31 1xnjA1 VAL 503 H -0.13 0.56 -0.28 -0.55 8.24 7.84 1xnjA1 VAL 503 HA -0.09 -0.05 0.24 -0.75 4.13 3.48 1xnjA1 VAL 503 HB -0.01 0.03 -0.10 -0.04 2.12 2.00 1xnjA1 VAL 503 HG13 -0.03 0.06 -0.09 -0.04 0.97 0.88 1xnjA1 VAL 503 HG23 0.11 -0.02 -0.08 -0.04 0.95 0.91 1xnjA1 GLN 504 H -0.07 0.33 -0.53 -0.55 8.47 7.65 1xnjA1 GLN 504 HA -0.10 0.07 0.32 -0.75 4.36 3.89 1xnjA1 GLN 504 HB2 -0.02 0.15 0.10 -0.04 2.15 2.34 1xnjA1 GLN 504 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1xnjA1 GLN 504 HG2 -0.05 0.01 -0.04 -0.04 2.40 2.28 1xnjA1 GLN 504 HG3 -0.05 0.12 0.04 -0.04 2.39 2.46 1xnjA1 GLN 504 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.87 1xnjA1 GLN 504 HE22 -0.06 0.29 0.08 -0.04 7.69 7.96 1xnjA1 TRP 505 H 0.09 0.22 -0.37 -0.55 7.97 7.37 1xnjA1 TRP 505 HA 0.00 0.07 0.29 -0.75 4.62 4.23 1xnjA1 TRP 505 HB2 -0.02 -0.10 0.01 -0.04 3.23 3.08 1xnjA1 TRP 505 HB3 -0.11 0.10 0.14 -0.04 3.23 3.32 1xnjA1 TRP 505 HD1 0.14 -0.06 -0.11 -0.04 7.22 7.15 1xnjA1 TRP 505 HE1 0.26 -0.00 -0.11 -0.04 10.20 10.31 1xnjA1 TRP 505 HE3 0.11 0.01 -0.01 -0.04 7.59 7.66 1xnjA1 TRP 505 HZ2 0.26 -0.08 -0.10 -0.04 7.44 7.48 1xnjA1 TRP 505 HZ3 0.20 0.12 -0.08 -0.04 7.13 7.34 1xnjA1 TRP 505 HH2 0.37 -0.05 -0.29 -0.04 7.19 7.18 1xnjA1 HIS 506 H -0.10 0.55 -0.03 -0.55 8.41 8.29 1xnjA1 HIS 506 HA -0.54 0.01 0.51 -0.75 4.63 3.85 1xnjA1 HIS 506 HB2 -0.04 0.08 0.04 -0.04 3.26 3.30 1xnjA1 HIS 506 HB3 -0.07 -0.04 -0.08 -0.04 3.20 2.96 1xnjA1 HIS 506 HD2 0.13 0.04 -0.11 -0.04 6.97 6.98 1xnjA1 HIS 506 HE1 0.01 -0.13 -0.05 -0.04 7.75 7.55 1xnjA1 CYS 507 H -0.33 0.67 -0.12 -0.55 8.50 8.17 1xnjA1 CYS 507 HA -1.03 0.01 0.67 -0.75 4.58 3.48 1xnjA1 CYS 507 HB2 -1.05 -0.04 0.04 -0.04 2.97 1.88 1xnjA1 CYS 507 HB3 -0.38 0.10 0.13 -0.04 2.97 2.77 1xnjA1 ARG 508 H -0.18 0.70 0.04 -0.55 8.46 8.46 1xnjA1 ARG 508 HA -0.10 0.01 0.41 -0.75 4.34 3.90 1xnjA1 ARG 508 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 1xnjA1 ARG 508 HB3 -0.02 0.01 0.12 -0.04 1.80 1.87 1xnjA1 ARG 508 HG2 0.21 -0.15 -0.06 -0.04 1.67 1.62 1xnjA1 ARG 508 HG3 -0.10 0.04 0.09 -0.04 1.67 1.66 1xnjA1 ARG 508 HD2 0.48 -0.16 -0.04 -0.04 3.22 3.46 1xnjA1 ARG 508 HD3 0.11 0.05 -0.35 -0.04 3.22 2.98 1xnjA1 ALA 509 H -0.37 0.44 -0.36 -0.55 8.40 7.56 1xnjA1 ALA 509 HA 0.06 0.24 0.52 -0.75 4.34 4.40 1xnjA1 ALA 509 HB3 -0.50 -0.01 0.08 -0.04 1.41 0.94 1xnjA1 ARG 510 H -0.14 0.40 -0.25 -0.55 8.46 7.91 1xnjA1 ARG 510 HA 0.19 0.03 0.45 -0.75 4.34 4.26 1xnjA1 ARG 510 HB2 0.05 0.19 0.18 -0.04 1.90 2.28 1xnjA1 ARG 510 HB3 0.12 -0.04 -0.05 -0.04 1.80 1.79 1xnjA1 ARG 510 HG2 0.17 -0.10 -0.03 -0.04 1.67 1.67 1xnjA1 ARG 510 HG3 0.06 -0.03 -0.03 -0.04 1.67 1.63 1xnjA1 ARG 510 HD2 -0.16 -0.06 -0.18 -0.04 3.22 2.77 1xnjA1 ARG 510 HD3 -0.23 0.51 0.11 -0.04 3.22 3.57 1xnjA1 MET 511 H -0.02 0.43 -0.28 -0.55 8.47 8.06 1xnjA1 MET 511 HA 0.01 0.14 0.36 -0.75 4.52 4.28 1xnjA1 MET 511 HB2 -0.06 -0.04 -0.02 -0.04 2.15 1.98 1xnjA1 MET 511 HB3 -0.04 0.19 0.21 -0.04 2.03 2.34 1xnjA1 MET 511 HG2 -0.03 0.02 -0.10 -0.04 2.63 2.48 1xnjA1 MET 511 HG3 -0.04 0.06 -0.07 -0.04 2.56 2.48 1xnjA1 MET 511 HE3 -0.20 0.02 0.09 -0.04 2.10 1.98 1xnjA1 VAL 512 H 0.09 0.33 -0.37 -0.55 8.24 7.73 1xnjA1 VAL 512 HA 0.18 0.06 0.06 -0.75 4.13 3.68 1xnjA1 VAL 512 HB 0.14 0.11 0.22 -0.04 2.12 2.55 1xnjA1 VAL 512 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.85 1xnjA1 VAL 512 HG23 0.24 0.07 0.07 -0.04 0.95 1.29 1xnjA1 ALA 513 H 0.10 0.19 -0.50 -0.55 8.40 7.64 1xnjA1 ALA 513 HA -0.10 0.04 0.74 -0.75 4.34 4.27 1xnjA1 ALA 513 HB3 0.06 -0.04 0.08 -0.04 1.41 1.47 1xnjA1 GLY 514 H 0.08 0.47 -0.39 -0.55 8.43 8.03 1xnjA1 GLY 514 HA2 0.07 0.06 0.24 -0.51 4.01 3.87 1xnjA1 GLY 514 HA3 0.15 0.00 0.09 -0.51 4.01 3.74 1xnjA1 ALA 515 H 0.08 0.47 -0.11 -0.55 8.40 8.30 1xnjA1 ALA 515 HA -0.07 0.01 0.79 -0.75 4.34 4.32 1xnjA1 ALA 515 HB3 0.05 -0.03 -0.12 -0.04 1.41 1.26 1xnjA1 ASN 516 H -0.07 0.53 0.45 -0.55 8.53 8.89 1xnjA1 ASN 516 HA -0.21 0.40 0.99 -0.75 4.76 5.19 1xnjA1 ASN 516 HB2 -0.18 -0.12 0.05 -0.04 2.88 2.59 1xnjA1 ASN 516 HB3 -0.52 0.03 0.11 -0.04 2.79 2.38 1xnjA1 ASN 516 HD21 -0.00 0.04 -0.10 -0.04 7.03 6.93 1xnjA1 ASN 516 HD22 -0.09 0.09 -0.03 -0.04 7.74 7.68 1xnjA1 PHE 517 H 0.02 0.40 0.41 -0.55 8.34 8.62 1xnjA1 PHE 517 HA 0.00 0.28 0.86 -0.75 4.62 5.01 1xnjA1 PHE 517 HB2 -0.07 -0.10 0.12 -0.04 3.15 3.06 1xnjA1 PHE 517 HB3 -0.02 -0.04 0.03 -0.04 3.06 2.99 1xnjA1 PHE 517 HD2 -0.13 -0.05 -0.12 -0.04 7.28 6.93 1xnjA1 PHE 517 HE2 -0.36 0.01 -0.02 -0.04 7.38 6.97 1xnjA1 PHE 517 HZ -0.26 0.07 -0.00 -0.04 7.32 7.08 1xnjA1 TYR 518 H 0.20 0.61 0.29 -0.55 8.29 8.85 1xnjA1 TYR 518 HA 0.05 0.11 1.09 -0.75 4.56 5.06 1xnjA1 TYR 518 HB2 -0.01 0.07 -0.17 -0.04 3.06 2.90 1xnjA1 TYR 518 HB3 0.01 -0.00 0.05 -0.04 2.98 3.00 1xnjA1 TYR 518 HD2 -0.00 -0.02 -0.18 -0.04 7.15 6.90 1xnjA1 TYR 518 HE2 -0.06 -0.04 -0.15 -0.04 6.85 6.56 1xnjA1 ILE 519 H -0.29 0.48 0.28 -0.55 8.25 8.18 1xnjA1 ILE 519 HA 0.15 0.25 0.98 -0.75 4.18 4.81 1xnjA1 ILE 519 HB 0.17 0.02 0.15 -0.04 1.89 2.19 1xnjA1 ILE 519 HG12 0.28 0.02 -0.06 -0.04 1.49 1.70 1xnjA1 ILE 519 HG13 0.14 -0.03 -0.11 -0.04 1.21 1.16 1xnjA1 ILE 519 HG23 0.33 -0.03 -0.32 -0.04 0.93 0.88 1xnjA1 ILE 519 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 1xnjA1 VAL 520 H 0.24 0.61 0.33 -0.55 8.24 8.87 1xnjA1 VAL 520 HA 0.06 0.11 0.99 -0.75 4.13 4.54 1xnjA1 VAL 520 HB 0.28 0.08 -0.34 -0.04 2.12 2.10 1xnjA1 VAL 520 HG13 0.15 0.01 -0.08 -0.04 0.97 1.01 1xnjA1 VAL 520 HG23 0.14 0.02 -0.12 -0.04 0.95 0.95 1xnjA1 GLY 521 H 0.14 0.10 -0.00 -0.55 8.43 8.12 1xnjA1 GLY 521 HA2 0.27 0.28 1.14 -0.51 4.01 5.19 1xnjA1 GLY 521 HA3 0.24 -0.07 0.34 -0.51 4.01 4.00 1xnjA1 ARG 522 H 0.19 0.08 0.09 -0.55 8.46 8.27 1xnjA1 ARG 522 HA 0.13 0.19 0.52 -0.75 4.34 4.42 1xnjA1 ARG 522 HB2 0.13 -0.01 0.05 -0.04 1.90 2.02 1xnjA1 ARG 522 HB3 0.17 -0.05 0.10 -0.04 1.80 1.97 1xnjA1 ARG 522 HG2 0.12 0.09 -0.66 -0.04 1.67 1.18 1xnjA1 ARG 522 HG3 0.10 -0.04 -0.05 -0.04 1.67 1.63 1xnjA1 ARG 522 HD2 0.14 -0.01 -0.03 -0.04 3.22 3.28 1xnjA1 ARG 522 HD3 0.18 -0.02 -0.00 -0.04 3.22 3.34 1xnjA1 ASP 523 H 0.11 0.67 0.38 -0.55 8.40 9.01 1xnjA1 ASP 523 HA 0.13 0.01 0.27 -0.75 4.63 4.28 1xnjA1 ASP 523 HB2 0.11 -0.05 0.02 -0.04 2.71 2.75 1xnjA1 ASP 523 HB3 0.13 0.07 0.03 -0.04 2.70 2.89 1xnjA1 PRO 524 HA 0.10 0.03 0.27 -0.51 4.44 4.34 1xnjA1 PRO 524 HB2 0.10 0.07 -0.08 -0.04 2.28 2.33 1xnjA1 PRO 524 HB3 0.10 0.02 -0.06 -0.04 2.02 2.03 1xnjA1 PRO 524 HG2 0.06 -0.01 -0.08 -0.04 2.03 1.96 1xnjA1 PRO 524 HG3 0.10 0.12 -0.14 -0.04 2.03 2.06 1xnjA1 PRO 524 HD2 0.10 -0.09 0.08 -0.04 3.68 3.73 1xnjA1 PRO 524 HD3 0.11 0.35 -0.24 -0.04 3.65 3.83 1xnjA1 ALA 525 H 0.12 0.16 0.17 -0.55 8.40 8.31 1xnjA1 ALA 525 HA 0.15 0.02 0.32 -0.75 4.34 4.07 1xnjA1 ALA 525 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1xnjA1 GLY 526 H 0.20 0.34 -0.34 -0.55 8.43 8.08 1xnjA1 GLY 526 HA2 0.48 0.15 0.65 -0.51 4.01 4.78 1xnjA1 GLY 526 HA3 0.33 -0.00 0.23 -0.51 4.01 4.06 1xnjA1 MET 527 H 0.25 0.25 0.21 -0.55 8.47 8.64 1xnjA1 MET 527 HA 0.14 0.07 0.31 -0.75 4.52 4.28 1xnjA1 MET 527 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 1xnjA1 MET 527 HB3 0.18 0.07 0.03 -0.04 2.03 2.27 1xnjA1 MET 527 HG2 0.23 -0.01 -0.10 -0.04 2.63 2.72 1xnjA1 MET 527 HG3 0.02 0.13 -0.33 -0.04 2.56 2.33 1xnjA1 MET 527 HE3 -0.24 -0.00 0.04 -0.04 2.10 1.86 1xnjA1 PRO 528 HA 0.05 0.05 0.37 -0.51 4.44 4.40 1xnjA1 PRO 528 HB2 0.01 0.03 -0.12 -0.04 2.28 2.17 1xnjA1 PRO 528 HB3 0.03 0.16 -0.07 -0.04 2.02 2.10 1xnjA1 PRO 528 HG2 0.02 0.04 0.04 -0.04 2.03 2.08 1xnjA1 PRO 528 HG3 0.04 0.02 -0.00 -0.04 2.03 2.05 1xnjA1 PRO 528 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 1xnjA1 PRO 528 HD3 0.06 0.09 0.18 -0.04 3.65 3.93 1xnjA1 HIS 529 H 0.11 0.85 0.18 -0.55 8.41 9.00 1xnjA1 HIS 529 HA -0.02 0.13 0.53 -0.75 4.63 4.52 1xnjA1 HIS 529 HB2 -0.04 0.24 0.10 -0.04 3.26 3.52 1xnjA1 HIS 529 HB3 -0.02 -0.29 0.19 -0.04 3.20 3.03 1xnjA1 HIS 529 HD2 -0.05 0.17 0.12 -0.04 6.97 7.16 1xnjA1 HIS 529 HE1 -0.00 0.03 0.04 -0.04 7.75 7.77 1xnjA1 PRO 530 HA -0.02 0.15 0.27 -0.51 4.44 4.33 1xnjA1 PRO 530 HB2 -0.06 -0.03 -0.18 -0.04 2.28 1.97 1xnjA1 PRO 530 HB3 -0.07 0.13 0.02 -0.04 2.02 2.06 1xnjA1 PRO 530 HG2 -0.15 -0.12 -0.19 -0.04 2.03 1.53 1xnjA1 PRO 530 HG3 -0.14 0.13 -0.05 -0.04 2.03 1.93 1xnjA1 PRO 530 HD2 -0.62 -0.01 0.19 -0.04 3.68 3.20 1xnjA1 PRO 530 HD3 -0.19 0.25 0.27 -0.04 3.65 3.94 1xnjA1 GLU 531 H 0.22 0.02 -0.27 -0.55 8.60 8.02 1xnjA1 GLU 531 HA 0.07 0.20 0.71 -0.75 4.29 4.52 1xnjA1 GLU 531 HB2 0.44 -0.05 0.08 -0.04 2.09 2.52 1xnjA1 GLU 531 HB3 0.12 0.06 0.00 -0.04 1.99 2.13 1xnjA1 GLU 531 HG2 0.03 -0.08 0.01 -0.04 2.34 2.25 1xnjA1 GLU 531 HG3 0.09 0.03 0.01 -0.04 2.34 2.43 1xnjA1 THR 532 H 0.25 0.01 -0.07 -0.55 8.28 7.92 1xnjA1 THR 532 HA 0.00 0.25 0.72 -0.75 4.39 4.60 1xnjA1 THR 532 HB -0.07 0.06 0.10 -0.04 4.32 4.37 1xnjA1 THR 532 HG23 -0.16 0.00 -0.06 -0.04 1.22 0.96 1xnjA1 GLY 533 H 0.07 0.40 -0.15 -0.55 8.43 8.20 1xnjA1 GLY 533 HA2 0.03 0.06 0.26 -0.51 4.01 3.86 1xnjA1 GLY 533 HA3 0.01 0.06 0.51 -0.51 4.01 4.09 1xnjA1 LYS 534 H -0.01 -0.08 -0.54 -0.55 8.42 7.23 1xnjA1 LYS 534 HA -0.01 0.13 0.69 -0.75 4.32 4.37 1xnjA1 LYS 534 HB2 -0.09 -0.05 0.02 -0.04 1.87 1.71 1xnjA1 LYS 534 HB3 -0.05 0.07 0.05 -0.04 1.79 1.82 1xnjA1 LYS 534 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 1xnjA1 LYS 534 HG3 -0.04 0.09 -0.05 -0.04 1.46 1.42 1xnjA1 LYS 534 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1xnjA1 LYS 534 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1xnjA1 LYS 534 HE2 -0.12 -0.01 0.00 -0.04 2.99 2.82 1xnjA1 LYS 534 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 1xnjA1 ASP 535 H -0.01 0.12 0.10 -0.55 8.40 8.06 1xnjA1 ASP 535 HA 0.03 0.00 0.45 -0.75 4.63 4.36 1xnjA1 ASP 535 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.75 1xnjA1 ASP 535 HB3 0.03 0.33 0.11 -0.04 2.70 3.13 1xnjA1 LEU 536 H 0.00 0.44 0.37 -0.55 8.37 8.63 1xnjA1 LEU 536 HA -0.02 0.02 0.67 -0.75 4.35 4.27 1xnjA1 LEU 536 HB2 -0.04 0.04 0.05 -0.04 1.64 1.64 1xnjA1 LEU 536 HB3 -0.32 -0.11 0.14 -0.04 1.64 1.31 1xnjA1 LEU 536 HG -1.10 0.08 -0.14 -0.04 1.64 0.44 1xnjA1 LEU 536 HD13 0.02 -0.03 0.10 -0.04 0.93 0.98 1xnjA1 LEU 536 HD23 0.16 -0.00 -0.01 -0.04 0.89 0.99 1xnjA1 TYR 537 H -0.03 0.02 -0.09 -0.55 8.29 7.64 1xnjA1 TYR 537 HA 0.06 0.28 0.91 -0.75 4.56 5.04 1xnjA1 TYR 537 HB2 0.08 -0.09 -0.13 -0.04 3.06 2.88 1xnjA1 TYR 537 HB3 0.07 0.02 0.01 -0.04 2.98 3.04 1xnjA1 TYR 537 HD2 0.14 -0.08 -0.01 -0.04 7.15 7.15 1xnjA1 TYR 537 HE2 0.21 0.16 -0.10 -0.04 6.85 7.08 1xnjA1 GLU 538 H -0.03 0.20 0.14 -0.55 8.60 8.37 1xnjA1 GLU 538 HA -0.10 0.15 0.45 -0.75 4.29 4.03 1xnjA1 GLU 538 HB2 -0.55 0.10 0.17 -0.04 2.09 1.77 1xnjA1 GLU 538 HB3 -1.10 -0.14 0.12 -0.04 1.99 0.83 1xnjA1 GLU 538 HG2 -0.15 0.06 0.06 -0.04 2.34 2.27 1xnjA1 GLU 538 HG3 -0.30 0.07 0.03 -0.04 2.34 2.10 1xnjA1 PRO 539 HA 0.08 0.08 0.20 -0.51 4.44 4.30 1xnjA1 PRO 539 HB2 0.05 0.01 0.11 -0.04 2.28 2.41 1xnjA1 PRO 539 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 1xnjA1 PRO 539 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 1xnjA1 PRO 539 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 1xnjA1 PRO 539 HD2 -0.04 0.10 0.24 -0.04 3.68 3.94 1xnjA1 PRO 539 HD3 -0.01 0.27 0.33 -0.04 3.65 4.20 1xnjA1 SER 540 H 0.03 0.15 -0.24 -0.55 8.46 7.85 1xnjA1 SER 540 HA 0.10 0.19 0.72 -0.75 4.49 4.74 1xnjA1 SER 540 HB2 0.09 0.08 0.08 -0.04 3.95 4.16 1xnjA1 SER 540 HB3 0.07 -0.01 0.03 -0.04 3.93 3.98 1xnjA1 HIS 541 H 0.14 0.39 -0.11 -0.55 8.41 8.28 1xnjA1 HIS 541 HA 0.04 0.11 0.62 -0.75 4.63 4.64 1xnjA1 HIS 541 HB2 0.08 0.12 0.17 -0.04 3.26 3.59 1xnjA1 HIS 541 HB3 0.03 0.06 -0.02 -0.04 3.20 3.23 1xnjA1 HIS 541 HD2 0.04 -0.07 -0.13 -0.04 6.97 6.77 1xnjA1 HIS 541 HE1 0.06 0.05 0.04 -0.04 7.75 7.85 1xnjA1 GLY 542 H 0.13 0.13 -0.15 -0.55 8.43 7.99 1xnjA1 GLY 542 HA2 0.03 0.07 0.44 -0.51 4.01 4.05 1xnjA1 GLY 542 HA3 0.06 0.06 0.21 -0.51 4.01 3.84 1xnjA1 ALA 543 H 0.09 0.11 -0.17 -0.55 8.40 7.89 1xnjA1 ALA 543 HA 0.07 0.11 0.65 -0.75 4.34 4.41 1xnjA1 ALA 543 HB3 0.08 0.05 0.04 -0.04 1.41 1.53 1xnjA1 LYS 544 H 0.07 0.39 -0.06 -0.55 8.42 8.27 1xnjA1 LYS 544 HA 0.02 0.06 0.44 -0.75 4.32 4.08 1xnjA1 LYS 544 HB2 0.02 -0.04 0.16 -0.04 1.87 1.96 1xnjA1 LYS 544 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 1xnjA1 LYS 544 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1xnjA1 LYS 544 HG3 0.05 -0.00 0.08 -0.04 1.46 1.55 1xnjA1 LYS 544 HD2 0.16 -0.06 -0.21 -0.04 1.69 1.53 1xnjA1 LYS 544 HD3 0.05 0.00 -0.04 -0.04 1.68 1.64 1xnjA1 LYS 544 HE2 0.05 0.04 -0.02 -0.04 2.99 3.01 1xnjA1 LYS 544 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.98 1xnjA1 VAL 545 H 0.00 0.73 -0.10 -0.55 8.24 8.33 1xnjA1 VAL 545 HA -0.03 0.03 0.46 -0.75 4.13 3.83 1xnjA1 VAL 545 HB -0.02 0.04 0.20 -0.04 2.12 2.30 1xnjA1 VAL 545 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.83 1xnjA1 VAL 545 HG23 -0.08 -0.03 0.04 -0.04 0.95 0.84 1xnjA1 LEU 546 H 0.01 0.41 -0.18 -0.55 8.37 8.06 1xnjA1 LEU 546 HA -0.03 0.04 0.14 -0.75 4.35 3.75 1xnjA1 LEU 546 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1xnjA1 LEU 546 HB3 0.04 -0.02 0.14 -0.04 1.64 1.75 1xnjA1 LEU 546 HG -0.02 0.07 -0.19 -0.04 1.64 1.45 1xnjA1 LEU 546 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1xnjA1 LEU 546 HD23 0.04 -0.04 -0.15 -0.04 0.89 0.70 1xnjA1 THR 547 H 0.01 0.53 -0.05 -0.55 8.28 8.23 1xnjA1 THR 547 HA 0.00 0.04 0.54 -0.75 4.39 4.22 1xnjA1 THR 547 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 1xnjA1 THR 547 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1xnjA1 MET 548 H -0.01 0.31 -0.41 -0.55 8.47 7.81 1xnjA1 MET 548 HA -0.01 0.23 1.09 -0.75 4.52 5.08 1xnjA1 MET 548 HB2 -0.02 -0.08 0.17 -0.04 2.15 2.18 1xnjA1 MET 548 HB3 -0.01 -0.07 0.03 -0.04 2.03 1.93 1xnjA1 MET 548 HG2 -0.02 0.33 0.14 -0.04 2.63 3.04 1xnjA1 MET 548 HG3 -0.02 -0.03 -0.05 -0.04 2.56 2.43 1xnjA1 MET 548 HE3 -0.04 -0.03 -0.14 -0.04 2.10 1.86 1xnjA1 ALA 549 H -0.02 0.33 -0.10 -0.55 8.40 8.06 1xnjA1 ALA 549 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1xnjA1 ALA 549 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1xnjA1 PRO 550 HA -0.03 0.04 0.41 -0.51 4.44 4.36 1xnjA1 PRO 550 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 1xnjA1 PRO 550 HB3 -0.02 0.01 0.10 -0.04 2.02 2.08 1xnjA1 PRO 550 HG2 -0.00 0.06 -0.03 -0.04 2.03 2.02 1xnjA1 PRO 550 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 1xnjA1 PRO 550 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1xnjA1 PRO 550 HD3 -0.01 0.16 0.25 -0.04 3.65 4.01 1xnjA1 GLY 551 H -0.04 0.12 0.12 -0.55 8.43 8.10 1xnjA1 GLY 551 HA2 -0.05 0.18 0.29 -0.51 4.01 3.92 1xnjA1 GLY 551 HA3 -0.04 0.01 0.13 -0.51 4.01 3.60 1xnjA1 LEU 552 H -0.06 0.20 -0.21 -0.55 8.37 7.76 1xnjA1 LEU 552 HA -0.10 0.17 0.86 -0.75 4.35 4.53 1xnjA1 LEU 552 HB2 -0.06 0.14 0.07 -0.04 1.64 1.75 1xnjA1 LEU 552 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.57 1xnjA1 LEU 552 HG -0.06 0.15 -0.34 -0.04 1.64 1.35 1xnjA1 LEU 552 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.76 1xnjA1 LEU 552 HD23 -0.09 0.01 0.00 -0.04 0.89 0.77 1xnjA1 ILE 553 H -0.08 0.13 -0.06 -0.55 8.25 7.69 1xnjA1 ILE 553 HA -0.05 0.17 0.21 -0.75 4.18 3.76 1xnjA1 ILE 553 HB -0.03 0.07 0.13 -0.04 1.89 2.02 1xnjA1 ILE 553 HG12 -0.02 0.12 -0.10 -0.04 1.49 1.44 1xnjA1 ILE 553 HG13 -0.03 -0.01 0.04 -0.04 1.21 1.17 1xnjA1 ILE 553 HG23 -0.04 -0.02 0.05 -0.04 0.93 0.88 1xnjA1 ILE 553 HD13 -0.06 -0.04 0.04 -0.04 0.88 0.78 1xnjA1 THR 554 H -0.07 -0.02 -0.07 -0.55 8.28 7.57 1xnjA1 THR 554 HA -0.05 0.23 0.79 -0.75 4.39 4.60 1xnjA1 THR 554 HB -0.02 0.12 0.27 -0.04 4.32 4.65 1xnjA1 THR 554 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 1xnjA1 LEU 555 H -0.08 0.36 -0.35 -0.55 8.37 7.75 1xnjA1 LEU 555 HA -0.22 0.26 0.55 -0.75 4.35 4.19 1xnjA1 LEU 555 HB2 -0.13 -0.06 -0.24 -0.04 1.64 1.16 1xnjA1 LEU 555 HB3 -0.08 0.11 -0.38 -0.04 1.64 1.24 1xnjA1 LEU 555 HG -0.01 -0.06 -0.43 -0.04 1.64 1.10 1xnjA1 LEU 555 HD13 -0.01 -0.04 -0.30 -0.04 0.93 0.53 1xnjA1 LEU 555 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.54 1xnjA1 GLU 556 H -0.33 0.57 0.24 -0.55 8.60 8.54 1xnjA1 GLU 556 HA -0.04 0.16 0.96 -0.75 4.29 4.61 1xnjA1 GLU 556 HB2 -0.17 0.08 0.06 -0.04 2.09 2.02 1xnjA1 GLU 556 HB3 -0.10 -0.06 0.17 -0.04 1.99 1.96 1xnjA1 GLU 556 HG2 0.09 0.07 -0.14 -0.04 2.34 2.32 1xnjA1 GLU 556 HG3 0.02 0.02 0.11 -0.04 2.34 2.45 1xnjA1 ILE 557 H 0.02 0.23 0.17 -0.55 8.25 8.12 1xnjA1 ILE 557 HA 0.15 0.11 0.80 -0.75 4.18 4.49 1xnjA1 ILE 557 HB 0.04 -0.01 0.12 -0.04 1.89 2.00 1xnjA1 ILE 557 HG12 0.00 0.11 0.04 -0.04 1.49 1.60 1xnjA1 ILE 557 HG13 0.01 0.03 -0.28 -0.04 1.21 0.94 1xnjA1 ILE 557 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.74 1xnjA1 ILE 557 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.61 1xnjA1 VAL 558 H 0.15 0.70 0.29 -0.55 8.24 8.83 1xnjA1 VAL 558 HA -0.03 0.18 0.84 -0.75 4.13 4.38 1xnjA1 VAL 558 HB 0.17 -0.10 0.16 -0.04 2.12 2.31 1xnjA1 VAL 558 HG13 -0.16 -0.01 -0.06 -0.04 0.97 0.70 1xnjA1 VAL 558 HG23 0.16 0.02 -0.14 -0.04 0.95 0.95 1xnjA1 PRO 559 HA 0.05 0.24 0.99 -0.51 4.44 5.21 1xnjA1 PRO 559 HB2 -0.03 -0.05 -0.04 -0.04 2.28 2.13 1xnjA1 PRO 559 HB3 0.01 0.01 0.05 -0.04 2.02 2.06 1xnjA1 PRO 559 HG2 -0.13 -0.03 0.10 -0.04 2.03 1.92 1xnjA1 PRO 559 HG3 -0.05 0.06 0.05 -0.04 2.03 2.06 1xnjA1 PRO 559 HD2 -0.14 0.08 0.29 -0.04 3.68 3.87 1xnjA1 PRO 559 HD3 -0.03 0.40 0.01 -0.04 3.65 3.98 1xnjA1 PHE 560 H 0.18 0.51 0.44 -0.55 8.34 8.91 1xnjA1 PHE 560 HA -0.01 0.13 0.90 -0.75 4.62 4.87 1xnjA1 PHE 560 HB2 0.15 -0.04 0.07 -0.04 3.15 3.29 1xnjA1 PHE 560 HB3 0.20 0.05 0.07 -0.04 3.06 3.34 1xnjA1 PHE 560 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 1xnjA1 PHE 560 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.32 1xnjA1 PHE 560 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.16 1xnjA1 ARG 561 H 0.07 0.14 0.12 -0.55 8.46 8.24 1xnjA1 ARG 561 HA 0.13 0.09 0.67 -0.75 4.34 4.48 1xnjA1 ARG 561 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1xnjA1 ARG 561 HB3 0.15 0.03 0.06 -0.04 1.80 2.00 1xnjA1 ARG 561 HG2 0.06 -0.03 0.04 -0.04 1.67 1.70 1xnjA1 ARG 561 HG3 -0.01 0.06 -0.01 -0.04 1.67 1.66 1xnjA1 ARG 561 HD2 0.07 -0.03 0.03 -0.04 3.22 3.24 1xnjA1 ARG 561 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1xnjA1 VAL 562 H 0.17 0.10 0.12 -0.55 8.24 8.09 1xnjA1 VAL 562 HA 0.20 0.03 0.43 -0.75 4.13 4.04 1xnjA1 VAL 562 HB 0.14 -0.02 0.11 -0.04 2.12 2.31 1xnjA1 VAL 562 HG13 0.11 -0.01 -0.02 -0.04 0.97 1.01 1xnjA1 VAL 562 HG23 0.21 0.02 -0.08 -0.04 0.95 1.07 1xnjA1 ALA 563 H 0.13 0.13 0.21 -0.55 8.40 8.32 1xnjA1 ALA 563 HA -0.07 0.19 0.88 -0.75 4.34 4.59 1xnjA1 ALA 563 HB3 -0.14 -0.00 -0.04 -0.04 1.41 1.19 1xnjA1 ALA 564 H -0.09 0.88 0.33 -0.55 8.40 8.98 1xnjA1 ALA 564 HA -0.18 0.07 0.69 -0.75 4.34 4.16 1xnjA1 ALA 564 HB3 -0.67 0.02 -0.19 -0.04 1.41 0.53 1xnjA1 TYR 565 H 0.01 0.56 0.26 -0.55 8.29 8.57 1xnjA1 TYR 565 HA -0.02 0.06 0.35 -0.75 4.56 4.20 1xnjA1 TYR 565 HB2 -0.00 -0.06 0.05 -0.04 3.06 3.01 1xnjA1 TYR 565 HB3 -0.09 -0.01 0.22 -0.04 2.98 3.05 1xnjA1 TYR 565 HD2 -0.04 -0.07 -0.32 -0.04 7.15 6.68 1xnjA1 TYR 565 HE2 -0.05 0.08 -0.30 -0.04 6.85 6.53 1xnjA1 ASN 566 H -0.40 1.03 0.34 -0.55 8.53 8.95 1xnjA1 ASN 566 HA -0.64 0.28 0.91 -0.75 4.76 4.55 1xnjA1 ASN 566 HB2 -0.22 0.06 0.04 -0.04 2.88 2.72 1xnjA1 ASN 566 HB3 -0.33 -0.09 0.16 -0.04 2.79 2.49 1xnjA1 ASN 566 HD21 -0.24 -0.00 -0.02 -0.04 7.03 6.73 1xnjA1 ASN 566 HD22 -0.13 0.07 -0.04 -0.04 7.74 7.60 1xnjA1 LYS 567 H -0.39 0.98 0.34 -0.55 8.42 8.79 1xnjA1 LYS 567 HA -0.27 0.04 0.31 -0.75 4.32 3.65 1xnjA1 LYS 567 HB2 -0.17 -0.04 0.15 -0.04 1.87 1.77 1xnjA1 LYS 567 HB3 -0.08 0.00 0.01 -0.04 1.79 1.68 1xnjA1 LYS 567 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 1xnjA1 LYS 567 HG3 -0.05 0.03 -0.05 -0.04 1.46 1.35 1xnjA1 LYS 567 HD2 -0.09 0.07 -0.09 -0.04 1.69 1.54 1xnjA1 LYS 567 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 1xnjA1 LYS 567 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 1xnjA1 LYS 567 HE3 0.00 0.01 -0.25 -0.04 2.99 2.71 1xnjA1 LYS 568 H -0.29 0.10 -0.06 -0.55 8.42 7.62 1xnjA1 LYS 568 HA -0.13 0.11 0.35 -0.75 4.32 3.89 1xnjA1 LYS 568 HB2 -0.23 -0.05 0.14 -0.04 1.87 1.69 1xnjA1 LYS 568 HB3 -0.16 0.05 -0.00 -0.04 1.79 1.63 1xnjA1 LYS 568 HG2 -0.11 0.04 0.03 -0.04 1.46 1.38 1xnjA1 LYS 568 HG3 -0.12 0.00 0.02 -0.04 1.46 1.31 1xnjA1 LYS 568 HD2 -0.14 0.00 -0.00 -0.04 1.69 1.51 1xnjA1 LYS 568 HD3 -0.21 -0.04 0.02 -0.04 1.68 1.41 1xnjA1 LYS 568 HE2 -0.12 0.02 -0.01 -0.04 2.99 2.84 1xnjA1 LYS 568 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.84 1xnjA1 LYS 569 H -0.26 0.02 -0.23 -0.55 8.42 7.40 1xnjA1 LYS 569 HA -0.10 0.19 0.70 -0.75 4.32 4.35 1xnjA1 LYS 569 HB2 -0.16 -0.01 -0.03 -0.04 1.87 1.63 1xnjA1 LYS 569 HB3 -0.09 0.04 0.06 -0.04 1.79 1.77 1xnjA1 LYS 569 HG2 -0.09 0.02 -0.12 -0.04 1.46 1.23 1xnjA1 LYS 569 HG3 -0.15 -0.09 -0.02 -0.04 1.46 1.15 1xnjA1 LYS 569 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 1xnjA1 LYS 569 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1xnjA1 LYS 569 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1xnjA1 LYS 569 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1xnjA1 LYS 570 H -0.30 0.26 -0.34 -0.55 8.42 7.48 1xnjA1 LYS 570 HA -0.20 -0.00 0.29 -0.75 4.32 3.65 1xnjA1 LYS 570 HB2 -0.04 0.09 -0.34 -0.04 1.87 1.54 1xnjA1 LYS 570 HB3 0.03 -0.04 0.25 -0.04 1.79 1.99 1xnjA1 LYS 570 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 1xnjA1 LYS 570 HG3 0.07 -0.03 0.09 -0.04 1.46 1.54 1xnjA1 LYS 570 HD2 -0.03 -0.03 0.06 -0.04 1.69 1.65 1xnjA1 LYS 570 HD3 -0.09 0.05 -0.20 -0.04 1.68 1.40 1xnjA1 LYS 570 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1xnjA1 LYS 570 HE3 -0.03 -0.09 -0.00 -0.04 2.99 2.83 1xnjA1 ARG 571 H -0.33 0.15 -0.19 -0.55 8.46 7.54 1xnjA1 ARG 571 HA 0.07 0.09 0.33 -0.75 4.34 4.08 1xnjA1 ARG 571 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.95 1xnjA1 ARG 571 HB3 -0.02 0.17 -0.04 -0.04 1.80 1.87 1xnjA1 ARG 571 HG2 -0.08 0.09 -0.26 -0.04 1.67 1.37 1xnjA1 ARG 571 HG3 -0.08 -0.07 -0.29 -0.04 1.67 1.18 1xnjA1 ARG 571 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1xnjA1 ARG 571 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.10 1xnjA1 MET 572 H 0.01 0.22 0.09 -0.55 8.47 8.24 1xnjA1 MET 572 HA 0.01 0.13 0.53 -0.75 4.52 4.43 1xnjA1 MET 572 HB2 -0.07 0.11 -0.02 -0.04 2.15 2.12 1xnjA1 MET 572 HB3 -0.10 -0.05 -0.15 -0.04 2.03 1.68 1xnjA1 MET 572 HG2 0.09 0.17 -0.11 -0.04 2.63 2.74 1xnjA1 MET 572 HG3 -0.11 -0.20 -0.17 -0.04 2.56 2.04 1xnjA1 MET 572 HE3 -0.30 -0.05 -0.15 -0.04 2.10 1.56 1xnjA1 ASP 573 H 0.01 0.66 0.36 -0.55 8.40 8.89 1xnjA1 ASP 573 HA -0.22 0.12 0.27 -0.75 4.63 4.05 1xnjA1 ASP 573 HB2 -0.01 0.06 -0.10 -0.04 2.71 2.62 1xnjA1 ASP 573 HB3 0.17 0.02 -0.03 -0.04 2.70 2.82 1xnjA1 TYR 574 H -0.15 0.14 0.11 -0.55 8.29 7.85 1xnjA1 TYR 574 HA 0.02 0.12 0.55 -0.75 4.56 4.49 1xnjA1 TYR 574 HB2 0.04 -0.01 0.04 -0.04 3.06 3.08 1xnjA1 TYR 574 HB3 0.05 0.05 -0.00 -0.04 2.98 3.03 1xnjA1 TYR 574 HD2 0.09 0.05 -0.16 -0.04 7.15 7.08 1xnjA1 TYR 574 HE2 0.10 0.05 -0.04 -0.04 6.85 6.92 1xnjA1 TYR 575 H 0.07 0.61 0.30 -0.55 8.29 8.71 1xnjA1 TYR 575 HA -1.67 0.07 0.49 -0.75 4.56 2.70 1xnjA1 TYR 575 HB2 -0.44 -0.01 -0.08 -0.04 3.06 2.48 1xnjA1 TYR 575 HB3 -0.10 0.06 0.03 -0.04 2.98 2.93 1xnjA1 TYR 575 HD2 -0.21 0.01 -0.27 -0.04 7.15 6.63 1xnjA1 TYR 575 HE2 0.27 0.03 -0.11 -0.04 6.85 7.00 1xnjA1 ASP 576 H -1.29 0.20 -0.06 -0.55 8.40 6.70 1xnjA1 ASP 576 HA -0.24 0.12 0.62 -0.75 4.63 4.38 1xnjA1 ASP 576 HB2 -0.09 0.12 -0.26 -0.04 2.71 2.44 1xnjA1 ASP 576 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.58 1xnjA1 SER 577 H -0.13 0.23 0.06 -0.55 8.46 8.07 1xnjA1 SER 577 HA 0.05 0.06 0.44 -0.75 4.49 4.28 1xnjA1 SER 577 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1xnjA1 SER 577 HB3 0.02 0.06 -0.11 -0.04 3.93 3.85 1xnjA1 GLU 578 H -0.04 0.17 -0.36 -0.55 8.60 7.84 1xnjA1 GLU 578 HA 0.10 0.14 0.78 -0.75 4.29 4.55 1xnjA1 GLU 578 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 1xnjA1 GLU 578 HB3 0.06 0.04 0.11 -0.04 1.99 2.17 1xnjA1 GLU 578 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 1xnjA1 GLU 578 HG3 0.01 -0.10 -0.09 -0.04 2.34 2.12 1xnjA1 HIS 579 H 0.15 0.08 -0.52 -0.55 8.41 7.58 1xnjA1 HIS 579 HA 0.04 0.03 0.01 -0.75 4.63 3.96 1xnjA1 HIS 579 HB2 0.16 0.05 0.06 -0.04 3.26 3.48 1xnjA1 HIS 579 HB3 0.03 -0.11 0.18 -0.04 3.20 3.26 1xnjA1 HIS 579 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.90 1xnjA1 HIS 579 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.71 1xnjA1 HIS 580 H 0.24 0.29 0.10 -0.55 8.41 8.49 1xnjA1 HIS 580 HA 0.33 0.03 0.33 -0.75 4.63 4.56 1xnjA1 HIS 580 HB2 0.18 0.15 0.26 -0.04 3.26 3.82 1xnjA1 HIS 580 HB3 0.14 -0.06 0.16 -0.04 3.20 3.40 1xnjA1 HIS 580 HD2 0.11 -0.01 -0.02 -0.04 6.97 7.00 1xnjA1 HIS 580 HE1 0.12 -0.02 0.01 -0.04 7.75 7.81 1xnjA1 GLU 581 H 0.14 -0.01 -0.45 -0.55 8.60 7.73 1xnjA1 GLU 581 HA -0.07 0.09 0.25 -0.75 4.29 3.81 1xnjA1 GLU 581 HB2 -0.03 0.02 -0.05 -0.04 2.09 1.98 1xnjA1 GLU 581 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1xnjA1 GLU 581 HG2 0.05 0.04 0.01 -0.04 2.34 2.39 1xnjA1 GLU 581 HG3 0.12 -0.08 0.03 -0.04 2.34 2.37 1xnjA1 ASP 582 H -0.06 0.47 -0.03 -0.55 8.40 8.24 1xnjA1 ASP 582 HA -0.20 0.07 0.51 -0.75 4.63 4.26 1xnjA1 ASP 582 HB2 -0.69 0.07 0.03 -0.04 2.71 2.08 1xnjA1 ASP 582 HB3 -0.39 -0.22 0.21 -0.04 2.70 2.25 1xnjA1 PHE 583 H 0.04 0.42 -0.46 -0.55 8.34 7.79 1xnjA1 PHE 583 HA -0.09 0.32 0.75 -0.75 4.62 4.85 1xnjA1 PHE 583 HB2 0.22 0.17 0.04 -0.04 3.15 3.54 1xnjA1 PHE 583 HB3 -0.08 -0.08 -0.17 -0.04 3.06 2.68 1xnjA1 PHE 583 HD2 -0.06 0.08 -0.39 -0.04 7.28 6.86 1xnjA1 PHE 583 HE2 -0.07 0.02 -0.19 -0.04 7.38 7.10 1xnjA1 PHE 583 HZ -0.02 0.10 -0.07 -0.04 7.32 7.29 1xnjA1 GLU 584 H 0.05 0.84 0.33 -0.55 8.60 9.27 1xnjA1 GLU 584 HA 0.08 0.15 0.89 -0.75 4.29 4.66 1xnjA1 GLU 584 HB2 0.09 0.04 -0.03 -0.04 2.09 2.16 1xnjA1 GLU 584 HB3 0.12 -0.08 0.10 -0.04 1.99 2.09 1xnjA1 GLU 584 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1xnjA1 GLU 584 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1xnjA1 PHE 585 H 0.27 0.25 0.07 -0.55 8.34 8.38 1xnjA1 PHE 585 HA 0.04 0.09 0.82 -0.75 4.62 4.83 1xnjA1 PHE 585 HB2 0.02 0.03 0.17 -0.04 3.15 3.33 1xnjA1 PHE 585 HB3 0.02 -0.01 0.00 -0.04 3.06 3.03 1xnjA1 PHE 585 HD2 0.03 0.04 -0.05 -0.04 7.28 7.26 1xnjA1 PHE 585 HE2 -0.04 0.03 -0.12 -0.04 7.38 7.21 1xnjA1 PHE 585 HZ -0.72 -0.02 -0.14 -0.04 7.32 6.40 1xnjA1 ILE 586 H 0.02 0.22 0.07 -0.55 8.25 8.02 1xnjA1 ILE 586 HA -0.07 0.13 0.81 -0.75 4.18 4.29 1xnjA1 ILE 586 HB -0.65 -0.02 0.17 -0.04 1.89 1.35 1xnjA1 ILE 586 HG12 -0.30 0.07 -0.16 -0.04 1.49 1.07 1xnjA1 ILE 586 HG13 -0.22 -0.12 -0.53 -0.04 1.21 0.30 1xnjA1 ILE 586 HG23 -0.49 0.01 -0.11 -0.04 0.93 0.30 1xnjA1 ILE 586 HD13 -0.75 0.01 -0.05 -0.04 0.88 0.04 1xnjA1 SER 587 H 0.06 0.17 0.07 -0.55 8.46 8.21 1xnjA1 SER 587 HA 0.18 0.22 0.66 -0.75 4.49 4.79 1xnjA1 SER 587 HB2 0.10 -0.04 0.18 -0.04 3.95 4.15 1xnjA1 SER 587 HB3 0.09 0.13 0.07 -0.04 3.93 4.18 1xnjA1 GLY 588 H 0.15 0.21 0.16 -0.55 8.43 8.41 1xnjA1 GLY 588 HA2 0.23 0.13 0.43 -0.51 4.01 4.28 1xnjA1 GLY 588 HA3 0.17 0.13 0.34 -0.51 4.01 4.14 1xnjA1 THR 589 H 0.08 0.08 -0.06 -0.55 8.28 7.83 1xnjA1 THR 589 HA 0.02 0.15 0.52 -0.75 4.39 4.32 1xnjA1 THR 589 HB 0.04 -0.09 0.08 -0.04 4.32 4.30 1xnjA1 THR 589 HG23 0.00 0.04 -0.08 -0.04 1.22 1.13 1xnjA1 ARG 590 H 0.04 0.02 -0.41 -0.55 8.46 7.56 1xnjA1 ARG 590 HA -0.02 0.10 0.34 -0.75 4.34 4.00 1xnjA1 ARG 590 HB2 -0.01 0.02 0.08 -0.04 1.90 1.94 1xnjA1 ARG 590 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.84 1xnjA1 ARG 590 HG2 -0.10 -0.01 0.01 -0.04 1.67 1.53 1xnjA1 ARG 590 HG3 -0.11 0.04 -0.30 -0.04 1.67 1.27 1xnjA1 ARG 590 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.13 1xnjA1 ARG 590 HD3 -0.05 0.01 0.01 -0.04 3.22 3.16 1xnjA1 MET 591 H 0.08 0.53 -0.12 -0.55 8.47 8.42 1xnjA1 MET 591 HA 0.16 0.03 0.46 -0.75 4.52 4.42 1xnjA1 MET 591 HB2 0.27 0.08 0.15 -0.04 2.15 2.60 1xnjA1 MET 591 HB3 0.54 0.00 -0.05 -0.04 2.03 2.48 1xnjA1 MET 591 HG2 0.28 -0.03 -0.03 -0.04 2.63 2.82 1xnjA1 MET 591 HG3 0.23 0.13 -0.10 -0.04 2.56 2.77 1xnjA1 MET 591 HE3 0.43 0.04 -0.23 -0.04 2.10 2.30 1xnjA1 ARG 592 H -0.09 0.44 -0.30 -0.55 8.46 7.95 1xnjA1 ARG 592 HA -1.19 0.04 0.39 -0.75 4.34 2.82 1xnjA1 ARG 592 HB2 -0.38 0.00 0.08 -0.04 1.90 1.56 1xnjA1 ARG 592 HB3 -0.16 0.05 0.15 -0.04 1.80 1.80 1xnjA1 ARG 592 HG2 -0.21 0.01 -0.32 -0.04 1.67 1.11 1xnjA1 ARG 592 HG3 -0.43 -0.02 0.04 -0.04 1.67 1.23 1xnjA1 ARG 592 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.09 1xnjA1 ARG 592 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1xnjA1 LYS 593 H -0.10 0.44 -0.10 -0.55 8.42 8.10 1xnjA1 LYS 593 HA -0.08 0.05 0.50 -0.75 4.32 4.04 1xnjA1 LYS 593 HB2 -0.04 0.05 0.14 -0.04 1.87 1.97 1xnjA1 LYS 593 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.68 1xnjA1 LYS 593 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.38 1xnjA1 LYS 593 HG3 -0.04 0.26 0.09 -0.04 1.46 1.73 1xnjA1 LYS 593 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.52 1xnjA1 LYS 593 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1xnjA1 LYS 593 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.84 1xnjA1 LYS 593 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1xnjA1 LEU 594 H -0.02 0.58 -0.19 -0.55 8.37 8.19 1xnjA1 LEU 594 HA -0.01 0.00 0.30 -0.75 4.35 3.89 1xnjA1 LEU 594 HB2 0.09 0.11 0.11 -0.04 1.64 1.90 1xnjA1 LEU 594 HB3 -0.01 0.04 -0.24 -0.04 1.64 1.39 1xnjA1 LEU 594 HG -0.08 0.09 -0.03 -0.04 1.64 1.58 1xnjA1 LEU 594 HD13 -0.28 -0.03 -0.23 -0.04 0.93 0.34 1xnjA1 LEU 594 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.62 1xnjA1 ALA 595 H 0.05 0.45 -0.18 -0.55 8.40 8.18 1xnjA1 ALA 595 HA 0.30 0.15 0.36 -0.75 4.34 4.39 1xnjA1 ALA 595 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1xnjA1 ARG 596 H -0.08 0.46 -0.19 -0.55 8.46 8.10 1xnjA1 ARG 596 HA -0.04 0.02 0.46 -0.75 4.34 4.03 1xnjA1 ARG 596 HB2 -0.06 0.14 0.06 -0.04 1.90 2.00 1xnjA1 ARG 596 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.68 1xnjA1 ARG 596 HG2 -0.08 -0.05 0.05 -0.04 1.67 1.56 1xnjA1 ARG 596 HG3 -0.14 0.08 0.11 -0.04 1.67 1.67 1xnjA1 ARG 596 HD2 -0.12 -0.06 -0.10 -0.04 3.22 2.90 1xnjA1 ARG 596 HD3 -0.09 -0.05 -0.08 -0.04 3.22 2.96 1xnjA1 GLU 597 H 0.00 0.34 -0.44 -0.55 8.60 7.95 1xnjA1 GLU 597 HA -0.01 0.18 0.86 -0.75 4.29 4.57 1xnjA1 GLU 597 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1xnjA1 GLU 597 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 1xnjA1 GLU 597 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.21 1xnjA1 GLU 597 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 1xnjA1 GLY 598 H 0.04 0.45 -0.34 -0.55 8.43 8.04 1xnjA1 GLY 598 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 1xnjA1 GLY 598 HA3 0.04 -0.02 0.39 -0.51 4.01 3.91 1xnjA1 GLN 599 H 0.05 0.32 -0.23 -0.55 8.47 8.07 1xnjA1 GLN 599 HA 0.01 0.08 0.75 -0.75 4.36 4.45 1xnjA1 GLN 599 HB2 -0.03 -0.06 0.00 -0.04 2.15 2.03 1xnjA1 GLN 599 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1xnjA1 GLN 599 HG2 -0.02 0.02 -0.07 -0.04 2.40 2.29 1xnjA1 GLN 599 HG3 -0.01 0.05 -0.10 -0.04 2.39 2.29 1xnjA1 GLN 599 HE21 -0.04 -0.06 -0.03 -0.04 6.97 6.80 1xnjA1 GLN 599 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.62 1xnjA1 LYS 600 H -0.09 0.13 0.12 -0.55 8.42 8.02 1xnjA1 LYS 600 HA -0.66 0.13 0.61 -0.75 4.32 3.64 1xnjA1 LYS 600 HB2 -0.18 -0.03 0.05 -0.04 1.87 1.67 1xnjA1 LYS 600 HB3 -0.41 0.02 0.08 -0.04 1.79 1.44 1xnjA1 LYS 600 HG2 0.19 0.08 -0.23 -0.04 1.46 1.46 1xnjA1 LYS 600 HG3 0.02 0.01 -0.07 -0.04 1.46 1.38 1xnjA1 LYS 600 HD2 0.19 -0.03 -0.03 -0.04 1.69 1.77 1xnjA1 LYS 600 HD3 0.13 0.02 -0.05 -0.04 1.68 1.73 1xnjA1 LYS 600 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1xnjA1 LYS 600 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xnjA1 PRO 601 HA -0.45 0.10 0.60 -0.51 4.44 4.18 1xnjA1 PRO 601 HB2 -0.61 0.00 -0.02 -0.04 2.28 1.62 1xnjA1 PRO 601 HB3 -0.66 -0.01 0.04 -0.04 2.02 1.35 1xnjA1 PRO 601 HG2 -0.44 0.01 -0.03 -0.04 2.03 1.54 1xnjA1 PRO 601 HG3 -0.63 -0.00 -0.01 -0.04 2.03 1.35 1xnjA1 PRO 601 HD2 -1.97 0.07 0.18 -0.04 3.68 1.92 1xnjA1 PRO 601 HD3 -2.23 0.17 0.04 -0.04 3.65 1.59 1xnjA1 PRO 602 HA -0.24 0.08 0.23 -0.51 4.44 4.00 1xnjA1 PRO 602 HB2 -1.40 -0.06 -0.22 -0.04 2.28 0.56 1xnjA1 PRO 602 HB3 -0.45 0.09 -0.00 -0.04 2.02 1.61 1xnjA1 PRO 602 HG2 -0.64 0.01 -0.02 -0.04 2.03 1.35 1xnjA1 PRO 602 HG3 -0.31 0.09 0.04 -0.04 2.03 1.81 1xnjA1 PRO 602 HD2 -0.67 0.03 0.09 -0.04 3.68 3.08 1xnjA1 PRO 602 HD3 -0.43 0.15 0.18 -0.04 3.65 3.51 1xnjA1 GLU 603 H -0.08 0.15 0.13 -0.55 8.60 8.25 1xnjA1 GLU 603 HA -0.05 0.04 0.44 -0.75 4.29 3.97 1xnjA1 GLU 603 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 1xnjA1 GLU 603 HB3 0.01 0.01 0.19 -0.04 1.99 2.15 1xnjA1 GLU 603 HG2 0.02 0.05 -0.09 -0.04 2.34 2.29 1xnjA1 GLU 603 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1xnjA1 GLY 604 H 0.02 0.13 0.18 -0.55 8.43 8.21 1xnjA1 GLY 604 HA2 0.06 0.03 0.29 -0.51 4.01 3.87 1xnjA1 GLY 604 HA3 0.18 0.36 0.66 -0.51 4.01 4.70 1xnjA1 PHE 605 H 0.03 0.42 -0.18 -0.55 8.34 8.05 1xnjA1 PHE 605 HA -0.06 0.01 0.46 -0.75 4.62 4.28 1xnjA1 PHE 605 HB2 -0.43 0.01 -0.05 -0.04 3.15 2.64 1xnjA1 PHE 605 HB3 -0.27 0.15 0.03 -0.04 3.06 2.92 1xnjA1 PHE 605 HD2 -0.17 0.03 -0.09 -0.04 7.28 7.02 1xnjA1 PHE 605 HE2 -0.10 0.01 -0.01 -0.04 7.38 7.23 1xnjA1 PHE 605 HZ 0.17 0.07 -0.01 -0.04 7.32 7.51 1xnjA1 MET 606 H 0.05 0.29 0.04 -0.55 8.47 8.31 1xnjA1 MET 606 HA -0.11 0.09 0.85 -0.75 4.52 4.59 1xnjA1 MET 606 HB2 -0.05 -0.01 -0.18 -0.04 2.15 1.86 1xnjA1 MET 606 HB3 0.22 0.03 -0.06 -0.04 2.03 2.19 1xnjA1 MET 606 HG2 0.19 0.08 -0.14 -0.04 2.63 2.72 1xnjA1 MET 606 HG3 0.07 0.10 0.13 -0.04 2.56 2.81 1xnjA1 MET 606 HE3 0.28 -0.00 -0.13 -0.04 2.10 2.20 1xnjA1 ALA 607 H 0.03 0.17 0.09 -0.55 8.40 8.14 1xnjA1 ALA 607 HA 0.05 0.17 0.50 -0.75 4.34 4.31 1xnjA1 ALA 607 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1xnjA1 PRO 608 HA 0.20 0.08 0.24 -0.51 4.44 4.45 1xnjA1 PRO 608 HB2 0.08 0.02 0.09 -0.04 2.28 2.43 1xnjA1 PRO 608 HB3 0.09 0.07 0.10 -0.04 2.02 2.24 1xnjA1 PRO 608 HG2 0.05 0.08 0.12 -0.04 2.03 2.24 1xnjA1 PRO 608 HG3 0.04 0.06 0.14 -0.04 2.03 2.24 1xnjA1 PRO 608 HD2 0.05 0.12 0.21 -0.04 3.68 4.02 1xnjA1 PRO 608 HD3 0.05 0.16 0.30 -0.04 3.65 4.12 1xnjA1 LYS 609 H 0.09 0.18 -0.08 -0.55 8.42 8.06 1xnjA1 LYS 609 HA 0.09 0.08 0.48 -0.75 4.32 4.22 1xnjA1 LYS 609 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 1xnjA1 LYS 609 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 1xnjA1 LYS 609 HG2 0.06 0.00 0.03 -0.04 1.46 1.50 1xnjA1 LYS 609 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1xnjA1 LYS 609 HD2 0.04 0.03 -0.02 -0.04 1.69 1.71 1xnjA1 LYS 609 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 1xnjA1 LYS 609 HE2 0.03 0.08 -0.05 -0.04 2.99 3.01 1xnjA1 LYS 609 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1xnjA1 ALA 610 H 0.12 0.24 -0.37 -0.55 8.40 7.85 1xnjA1 ALA 610 HA 0.08 0.06 0.47 -0.75 4.34 4.20 1xnjA1 ALA 610 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 1xnjA1 TRP 611 H 0.34 0.47 -0.13 -0.55 7.97 8.11 1xnjA1 TRP 611 HA 0.10 -0.01 0.49 -0.75 4.62 4.45 1xnjA1 TRP 611 HB2 0.10 -0.04 -0.02 -0.04 3.23 3.22 1xnjA1 TRP 611 HB3 0.06 0.10 0.07 -0.04 3.23 3.43 1xnjA1 TRP 611 HD1 0.05 0.02 -0.11 -0.04 7.22 7.13 1xnjA1 TRP 611 HE1 0.04 0.11 -0.07 -0.04 10.20 10.24 1xnjA1 TRP 611 HE3 0.19 -0.05 -0.03 -0.04 7.59 7.67 1xnjA1 TRP 611 HZ2 0.03 0.19 -0.06 -0.04 7.44 7.56 1xnjA1 TRP 611 HZ3 0.23 -0.07 -0.03 -0.04 7.13 7.22 1xnjA1 TRP 611 HH2 0.04 0.17 0.05 -0.04 7.19 7.40 1xnjA1 THR 612 H 0.12 0.52 -0.28 -0.55 8.28 8.09 1xnjA1 THR 612 HA -0.15 -0.01 0.27 -0.75 4.39 3.75 1xnjA1 THR 612 HB 0.05 0.16 0.20 -0.04 4.32 4.69 1xnjA1 THR 612 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 1xnjA1 VAL 613 H -0.00 0.46 -0.21 -0.55 8.24 7.94 1xnjA1 VAL 613 HA 0.06 -0.01 0.38 -0.75 4.13 3.81 1xnjA1 VAL 613 HB 0.04 0.16 0.18 -0.04 2.12 2.46 1xnjA1 VAL 613 HG13 0.19 -0.04 -0.19 -0.04 0.97 0.89 1xnjA1 VAL 613 HG23 0.07 0.06 -0.04 -0.04 0.95 1.00 1xnjA1 LEU 614 H -0.20 0.49 -0.14 -0.55 8.37 7.97 1xnjA1 LEU 614 HA -0.36 -0.03 0.46 -0.75 4.35 3.67 1xnjA1 LEU 614 HB2 -0.65 0.12 0.15 -0.04 1.64 1.22 1xnjA1 LEU 614 HB3 -0.38 -0.06 0.02 -0.04 1.64 1.18 1xnjA1 LEU 614 HG -0.05 0.13 0.03 -0.04 1.64 1.71 1xnjA1 LEU 614 HD13 0.22 -0.03 -0.06 -0.04 0.93 1.02 1xnjA1 LEU 614 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 1xnjA1 THR 615 H -0.60 0.59 -0.09 -0.55 8.28 7.63 1xnjA1 THR 615 HA -0.20 -0.00 0.43 -0.75 4.39 3.86 1xnjA1 THR 615 HB -0.12 -0.01 0.11 -0.04 4.32 4.27 1xnjA1 THR 615 HG23 -0.52 0.07 -0.03 -0.04 1.22 0.70 1xnjA1 GLU 616 H -0.21 0.57 -0.16 -0.55 8.60 8.25 1xnjA1 GLU 616 HA -0.12 -0.00 0.31 -0.75 4.29 3.73 1xnjA1 GLU 616 HB2 0.05 0.16 0.20 -0.04 2.09 2.46 1xnjA1 GLU 616 HB3 0.14 -0.08 0.04 -0.04 1.99 2.05 1xnjA1 GLU 616 HG2 0.03 -0.05 0.01 -0.04 2.34 2.28 1xnjA1 GLU 616 HG3 -0.03 0.08 0.05 -0.04 2.34 2.40 1xnjA1 TYR 617 H -0.59 0.43 -0.14 -0.55 8.29 7.44 1xnjA1 TYR 617 HA -1.90 -0.00 0.50 -0.75 4.56 2.41 1xnjA1 TYR 617 HB2 -1.74 -0.07 0.05 -0.04 3.06 1.26 1xnjA1 TYR 617 HB3 -0.98 0.10 0.14 -0.04 2.98 2.20 1xnjA1 TYR 617 HD2 -1.35 -0.01 -0.01 -0.04 7.15 5.73 1xnjA1 TYR 617 HE2 -0.27 -0.00 -0.03 -0.04 6.85 6.50 1xnjA1 TYR 618 H -0.55 0.85 0.02 -0.55 8.29 8.06 1xnjA1 TYR 618 HA -0.69 0.01 0.68 -0.75 4.56 3.81 1xnjA1 TYR 618 HB2 -0.28 0.07 0.17 -0.04 3.06 2.98 1xnjA1 TYR 618 HB3 -0.23 -0.02 0.07 -0.04 2.98 2.76 1xnjA1 TYR 618 HD2 -0.37 0.00 -0.08 -0.04 7.15 6.67 1xnjA1 TYR 618 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.64 1xnjA1 LYS 619 H -0.18 0.79 -0.06 -0.55 8.42 8.41 1xnjA1 LYS 619 HA -0.09 -0.01 0.42 -0.75 4.32 3.89 1xnjA1 LYS 619 HB2 -0.08 0.05 0.09 -0.04 1.87 1.89 1xnjA1 LYS 619 HB3 -0.11 0.13 0.13 -0.04 1.79 1.90 1xnjA1 LYS 619 HG2 -0.03 -0.04 -0.21 -0.04 1.46 1.13 1xnjA1 LYS 619 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 1xnjA1 LYS 619 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1xnjA1 LYS 619 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1xnjA1 LYS 619 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1xnjA1 LYS 619 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1xnjA1 SER 620 H -0.25 0.58 -0.09 -0.55 8.46 8.16 1xnjA1 SER 620 HA -0.03 -0.02 0.56 -0.75 4.49 4.25 1xnjA1 SER 620 HB2 0.11 -0.09 0.05 -0.04 3.95 3.99 1xnjA1 SER 620 HB3 0.03 0.06 0.16 -0.04 3.93 4.13 1xnjA1 LEU 621 H -0.33 0.39 -0.36 -0.55 8.37 7.53 1xnjA1 LEU 621 HA -0.13 -0.01 0.50 -0.75 4.35 3.96 1xnjA1 LEU 621 HB2 -0.26 0.23 0.23 -0.04 1.64 1.80 1xnjA1 LEU 621 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.38 1xnjA1 LEU 621 HG -0.94 0.16 0.10 -0.04 1.64 0.91 1xnjA1 LEU 621 HD13 -0.23 -0.03 0.02 -0.04 0.93 0.65 1xnjA1 LEU 621 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.76 1xnjA1 GLU 622 H -0.12 0.44 -0.07 -0.55 8.60 8.30 1xnjA1 GLU 622 HA -0.05 0.02 0.42 -0.75 4.29 3.92 1xnjA1 GLU 622 HB2 -0.07 0.00 0.12 -0.04 2.09 2.10 1xnjA1 GLU 622 HB3 -0.06 0.09 0.18 -0.04 1.99 2.16 1xnjA1 GLU 622 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 1xnjA1 GLU 622 HG3 -0.03 -0.00 -0.14 -0.04 2.34 2.13 1xnjA1 LYS 623 H -0.04 0.50 -0.06 -0.55 8.42 8.26 1xnjA1 LYS 623 HA -0.02 -0.02 0.46 -0.75 4.32 3.99 1xnjA1 LYS 623 HB2 -0.01 0.10 0.09 -0.04 1.87 2.01 1xnjA1 LYS 623 HB3 0.00 -0.08 0.01 -0.04 1.79 1.67 1xnjA1 LYS 623 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1xnjA1 LYS 623 HG3 -0.02 0.14 0.05 -0.04 1.46 1.59 1xnjA1 LYS 623 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1xnjA1 LYS 623 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1xnjA1 LYS 623 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xnjA1 LYS 623 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 1xnjA1 ALA 624 H -0.03 0.40 -0.51 -0.55 8.40 7.71 1xnjA1 ALA 624 HA 0.00 0.00 0.30 -0.75 4.34 3.89 1xnjA1 ALA 624 HB3 -0.01 0.04 0.11 -0.04 1.41 1.52