============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 16 0.840 32.871 -8.124 70.610 -99.200 -91.000 HIS 27 0.900 22.011 -8.428 72.320 -99.200 -91.000 TYR 51 0.840 14.551 8.263 55.511 -99.200 -91.000 TRP 59 1.040 4.267 5.683 55.862 -99.200 -91.000 TRP6 59 1.020 2.093 6.381 55.259 -99.200 -91.000 HIS 67 0.900 5.329 7.731 49.872 -99.200 -91.000 HIS 70 0.900 10.649 18.556 56.429 -99.200 -91.000 TYR 78 0.840 23.636 8.747 51.350 -99.200 -91.000 TYR 86 0.840 10.454 -5.082 40.446 -99.200 -91.000 TYR 87 0.840 6.434 1.930 40.795 -99.200 -91.000 PHE 96 1.000 3.501 10.733 41.918 -99.200 -91.000 PHE 101 1.000 8.471 13.526 44.568 -99.200 -91.000 PHE 105 1.000 15.091 20.855 57.101 -99.200 -91.000 PHE 112 1.000 15.635 32.655 60.332 -99.200 -91.000 PHE 129 1.000 6.148 15.994 40.699 -99.200 -91.000 PHE 173 1.000 15.798 11.917 67.144 -99.200 -91.000 HIS 182 0.900 9.771 -2.328 60.177 -99.200 -91.000 HIS 183 0.900 4.484 0.365 67.430 -99.200 -91.000 TRP 192 1.040 -1.764 11.554 60.846 -99.200 -91.000 TRP6 192 1.020 -2.490 13.798 60.910 -99.200 -91.000 PHE 203 1.000 -14.904 -2.881 48.585 -99.200 -91.000 TYR 208 0.840 -16.211 -16.682 48.912 -99.200 -91.000 TYR 216 0.840 6.587 -4.255 53.290 -99.200 -91.000 TRP 223 1.040 2.263 -7.329 41.294 -99.200 -91.000 TRP6 223 1.020 3.958 -6.188 40.105 -99.200 -91.000 TRP 240 1.040 -2.594 -2.780 53.756 -99.200 -91.000 TRP6 240 1.020 -2.733 -1.409 55.668 -99.200 -91.000 HIS 261 0.900 5.140 -13.518 53.122 -99.200 -91.000 TYR 263 0.840 4.363 -10.822 64.794 -99.200 -91.000 TYR 268 0.840 4.522 -2.857 65.178 -99.200 -91.000 HIS 272 0.900 -6.438 0.481 64.192 -99.200 -91.000 TYR 277 0.840 -11.618 -0.410 61.036 -99.200 -91.000 TRP 281 1.040 -4.176 -10.134 63.548 -99.200 -91.000 TRP6 281 1.020 -2.053 -11.042 64.058 -99.200 -91.000 TYR 284 0.840 0.587 -14.937 53.484 -99.200 -91.000 PHE 286 1.000 1.189 -17.773 49.491 -99.200 -91.000 PHE 287 1.000 10.162 -16.156 51.406 -99.200 -91.000 PHE 303 1.000 -11.873 -16.710 53.349 -99.200 -91.000 TYR 318 0.840 0.260 -22.606 40.159 -99.200 -91.000 TRP 322 1.040 4.937 -28.288 44.072 -99.200 -91.000 TRP6 322 1.020 5.938 -30.054 45.283 -99.200 -91.000 TYR 329 0.840 17.096 -25.714 39.137 -99.200 -91.000 TYR 341 0.840 22.479 -10.186 60.625 -99.200 -91.000 HIS 349 0.900 7.583 -16.304 57.283 -99.200 -91.000 TYR 354 0.840 17.944 -21.065 51.619 -99.200 -91.000 TYR 366 0.840 14.787 -13.027 62.783 -99.200 -91.000 PHE 368 1.000 14.730 -5.129 60.805 -99.200 -91.000 HIS 370 0.900 10.263 -5.828 68.489 -99.200 -91.000 TYR 374 0.840 15.905 -13.571 67.682 -99.200 -91.000 TYR 388 0.840 23.972 -15.495 62.914 -99.200 -91.000 TYR 394 0.840 35.780 -10.322 65.910 -99.200 -91.000 PHE 396 1.000 27.106 -13.081 58.568 -99.200 -91.000 PHE 399 1.000 29.337 -15.963 65.504 -99.200 -91.000 PHE 416 1.000 29.715 -6.594 46.305 -99.200 -91.000 PHE 418 1.000 30.455 -13.179 55.023 -99.200 -91.000 PHE 425 1.000 25.893 -12.395 50.374 -99.200 -91.000 HIS 429 0.900 18.415 -7.432 53.532 -99.200 -91.000 TRP 431 1.040 13.640 -11.677 46.330 -99.200 -91.000 TRP6 431 1.020 14.075 -12.692 48.419 -99.200 -91.000 TYR 433 0.840 21.133 -6.382 42.398 -99.200 -91.000 TYR 437 0.840 14.680 -15.519 45.303 -99.200 -91.000 HIS 438 0.900 6.970 -13.336 48.997 -99.200 -91.000 PHE 440 1.000 2.358 -23.763 44.588 -99.200 -91.000 PHE 443 1.000 11.068 -24.627 45.328 -99.200 -91.000 PHE 446 1.000 15.102 -20.348 47.541 -99.200 -91.000 TRP 459 1.040 31.208 -19.612 43.775 -99.200 -91.000 TRP6 459 1.020 31.807 -17.601 44.839 -99.200 -91.000 TRP 466 1.040 51.326 -18.294 41.131 -99.200 -91.000 TRP6 466 1.020 49.996 -17.946 39.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1aA1 SER 5 HA -0.01 0.02 0.30 -0.75 4.49 4.05 3k1aA1 SER 5 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.90 3k1aA1 SER 5 HB3 -0.02 -0.07 0.19 -0.04 3.93 4.00 3k1aA1 ARG 6 H -0.01 0.16 0.15 -0.55 8.46 8.20 3k1aA1 ARG 6 HA -0.02 0.08 0.28 -0.75 4.34 3.92 3k1aA1 ARG 6 HB2 -0.01 0.05 0.27 -0.04 1.90 2.17 3k1aA1 ARG 6 HB3 -0.01 0.11 0.34 -0.04 1.80 2.20 3k1aA1 ARG 6 HG2 -0.01 -0.36 0.15 -0.04 1.67 1.41 3k1aA1 ARG 6 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.71 3k1aA1 ARG 6 HD2 -0.01 0.03 0.07 -0.04 3.22 3.27 3k1aA1 ARG 6 HD3 -0.01 0.04 0.10 -0.04 3.22 3.31 3k1aA1 GLU 7 H -0.01 0.14 0.04 -0.55 8.60 8.23 3k1aA1 GLU 7 HA -0.00 0.03 0.33 -0.75 4.29 3.89 3k1aA1 GLU 7 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3k1aA1 GLU 7 HB3 -0.00 0.25 -0.22 -0.04 1.99 1.97 3k1aA1 GLU 7 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 3k1aA1 GLU 7 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 3k1aA1 GLU 8 H -0.01 0.42 -0.47 -0.55 8.60 7.99 3k1aA1 GLU 8 HA 0.00 0.05 0.73 -0.75 4.29 4.32 3k1aA1 GLU 8 HB2 -0.01 0.16 0.17 -0.04 2.09 2.37 3k1aA1 GLU 8 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 3k1aA1 GLU 8 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 3k1aA1 GLU 8 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 3k1aA1 VAL 9 H -0.01 1.65 0.45 -0.55 8.24 9.77 3k1aA1 VAL 9 HA -0.03 0.09 0.33 -0.75 4.13 3.77 3k1aA1 VAL 9 HB -0.03 -0.20 -0.26 -0.04 2.12 1.59 3k1aA1 VAL 9 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.64 3k1aA1 VAL 9 HG23 -0.04 0.12 0.09 -0.04 0.95 1.09 3k1aA1 GLU 10 H -0.01 0.04 -0.26 -0.55 8.60 7.84 3k1aA1 GLU 10 HA 0.01 0.10 0.48 -0.75 4.29 4.12 3k1aA1 GLU 10 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 3k1aA1 GLU 10 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 3k1aA1 GLU 10 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 3k1aA1 GLU 10 HG3 -0.01 -0.15 -0.04 -0.04 2.34 2.10 3k1aA1 SER 11 H 0.01 0.27 -0.45 -0.55 8.46 7.74 3k1aA1 SER 11 HA 0.02 0.02 0.53 -0.75 4.49 4.31 3k1aA1 SER 11 HB2 0.01 0.20 0.14 -0.04 3.95 4.26 3k1aA1 SER 11 HB3 0.02 -0.05 0.03 -0.04 3.93 3.89 3k1aA1 LEU 12 H 0.02 0.58 -0.12 -0.55 8.37 8.30 3k1aA1 LEU 12 HA 0.06 0.03 0.46 -0.75 4.35 4.14 3k1aA1 LEU 12 HB2 0.03 0.07 0.07 -0.04 1.64 1.76 3k1aA1 LEU 12 HB3 0.00 0.12 0.18 -0.04 1.64 1.90 3k1aA1 LEU 12 HG 0.22 -0.06 -0.26 -0.04 1.64 1.50 3k1aA1 LEU 12 HD13 0.11 0.00 -0.02 -0.04 0.93 0.98 3k1aA1 LEU 12 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 3k1aA1 ILE 13 H 0.04 0.53 -0.18 -0.55 8.25 8.09 3k1aA1 ILE 13 HA 0.27 -0.01 0.32 -0.75 4.18 4.00 3k1aA1 ILE 13 HB 0.05 0.07 0.16 -0.04 1.89 2.12 3k1aA1 ILE 13 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 3k1aA1 ILE 13 HG13 -0.07 0.14 0.03 -0.04 1.21 1.27 3k1aA1 ILE 13 HG23 0.12 0.00 -0.15 -0.04 0.93 0.87 3k1aA1 ILE 13 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.61 3k1aA1 GLN 14 H 0.06 0.49 -0.16 -0.55 8.47 8.32 3k1aA1 GLN 14 HA 0.07 0.01 0.38 -0.75 4.36 4.07 3k1aA1 GLN 14 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 3k1aA1 GLN 14 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 3k1aA1 GLN 14 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 3k1aA1 GLN 14 HG3 0.04 0.19 0.13 -0.04 2.39 2.71 3k1aA1 GLN 14 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 3k1aA1 GLN 14 HE22 0.02 0.06 0.01 -0.04 7.69 7.74 3k1aA1 GLU 15 H 0.06 0.46 -0.31 -0.55 8.60 8.25 3k1aA1 GLU 15 HA 0.03 0.01 0.45 -0.75 4.29 4.03 3k1aA1 GLU 15 HB2 0.05 0.16 0.16 -0.04 2.09 2.42 3k1aA1 GLU 15 HB3 0.03 -0.05 -0.05 -0.04 1.99 1.87 3k1aA1 GLU 15 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3k1aA1 GLU 15 HG3 0.03 0.09 0.07 -0.04 2.34 2.48 3k1aA1 VAL 16 H 0.08 0.54 -0.13 -0.55 8.24 8.18 3k1aA1 VAL 16 HA 0.03 0.03 0.47 -0.75 4.13 3.91 3k1aA1 VAL 16 HB 0.13 0.13 0.12 -0.04 2.12 2.46 3k1aA1 VAL 16 HG13 -0.31 -0.04 -0.11 -0.04 0.97 0.47 3k1aA1 VAL 16 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 3k1aA1 LEU 17 H 0.08 0.55 -0.13 -0.55 8.37 8.32 3k1aA1 LEU 17 HA -0.05 -0.06 0.39 -0.75 4.35 3.88 3k1aA1 LEU 17 HB2 0.10 0.13 0.10 -0.04 1.64 1.93 3k1aA1 LEU 17 HB3 0.16 -0.07 0.05 -0.04 1.64 1.74 3k1aA1 LEU 17 HG 0.19 0.09 0.02 -0.04 1.64 1.90 3k1aA1 LEU 17 HD13 0.13 -0.00 -0.08 -0.04 0.93 0.94 3k1aA1 LEU 17 HD23 0.35 -0.01 -0.07 -0.04 0.89 1.13 3k1aA1 GLU 18 H -0.00 0.34 -0.61 -0.55 8.60 7.79 3k1aA1 GLU 18 HA 0.01 0.02 0.29 -0.75 4.29 3.86 3k1aA1 GLU 18 HB2 0.00 0.25 0.11 -0.04 2.09 2.41 3k1aA1 GLU 18 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.91 3k1aA1 GLU 18 HG2 0.02 -0.09 0.03 -0.04 2.34 2.26 3k1aA1 GLU 18 HG3 0.03 0.26 0.07 -0.04 2.34 2.66 3k1aA1 VAL 19 H -0.19 0.29 -0.39 -0.55 8.24 7.40 3k1aA1 VAL 19 HA -0.11 0.08 0.56 -0.75 4.13 3.90 3k1aA1 VAL 19 HB -0.22 0.08 0.09 -0.04 2.12 2.03 3k1aA1 VAL 19 HG13 -1.00 -0.03 -0.17 -0.04 0.97 -0.27 3k1aA1 VAL 19 HG23 -0.24 -0.02 0.04 -0.04 0.95 0.69 3k1aA1 TYR 20 H -0.20 0.33 -0.20 -0.55 8.29 7.67 3k1aA1 TYR 20 HA -0.08 0.03 0.37 -0.75 4.56 4.13 3k1aA1 TYR 20 HB2 -0.00 0.13 0.08 -0.04 3.06 3.23 3k1aA1 TYR 20 HB3 -0.02 -0.08 0.07 -0.04 2.98 2.91 3k1aA1 TYR 20 HD2 -0.03 0.05 -0.00 -0.04 7.15 7.12 3k1aA1 TYR 20 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 3k1aA1 PRO 21 HA 0.04 0.20 0.70 -0.51 4.44 4.86 3k1aA1 PRO 21 HB2 0.01 -0.17 0.03 -0.04 2.28 2.11 3k1aA1 PRO 21 HB3 0.02 0.05 0.17 -0.04 2.02 2.21 3k1aA1 PRO 21 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3k1aA1 PRO 21 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 3k1aA1 PRO 21 HD2 0.07 -0.01 0.22 -0.04 3.68 3.93 3k1aA1 PRO 21 HD3 0.07 0.26 0.19 -0.04 3.65 4.13 3k1aA1 GLU 22 H 0.03 0.17 0.14 -0.55 8.60 8.39 3k1aA1 GLU 22 HA 0.05 0.17 0.14 -0.75 4.29 3.90 3k1aA1 GLU 22 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 3k1aA1 GLU 22 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 3k1aA1 GLU 22 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 3k1aA1 GLU 22 HG3 0.02 -0.00 0.09 -0.04 2.34 2.41 3k1aA1 LYS 23 H 0.01 0.08 -0.07 -0.55 8.42 7.89 3k1aA1 LYS 23 HA 0.01 0.12 0.43 -0.75 4.32 4.12 3k1aA1 LYS 23 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 3k1aA1 LYS 23 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.77 3k1aA1 LYS 23 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 3k1aA1 LYS 23 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 3k1aA1 LYS 23 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3k1aA1 LYS 23 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 3k1aA1 LYS 23 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3k1aA1 LYS 23 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3k1aA1 ALA 24 H -0.03 0.11 -0.19 -0.55 8.40 7.74 3k1aA1 ALA 24 HA -0.11 0.04 0.50 -0.75 4.34 4.02 3k1aA1 ALA 24 HB3 -0.25 0.04 0.06 -0.04 1.41 1.22 3k1aA1 ARG 25 H 0.04 0.58 -0.12 -0.55 8.46 8.41 3k1aA1 ARG 25 HA 0.25 0.02 0.42 -0.75 4.34 4.27 3k1aA1 ARG 25 HB2 0.18 0.16 -0.09 -0.04 1.90 2.11 3k1aA1 ARG 25 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 3k1aA1 ARG 25 HG2 0.11 -0.07 -0.21 -0.04 1.67 1.46 3k1aA1 ARG 25 HG3 0.17 0.11 -0.03 -0.04 1.67 1.88 3k1aA1 ARG 25 HD2 0.07 -0.02 -0.14 -0.04 3.22 3.08 3k1aA1 ARG 25 HD3 0.08 0.14 -0.12 -0.04 3.22 3.27 3k1aA1 LYS 26 H 0.04 0.61 -0.18 -0.55 8.42 8.33 3k1aA1 LYS 26 HA 0.05 0.06 0.48 -0.75 4.32 4.16 3k1aA1 LYS 26 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 3k1aA1 LYS 26 HB3 0.03 -0.05 0.02 -0.04 1.79 1.74 3k1aA1 LYS 26 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 3k1aA1 LYS 26 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 3k1aA1 LYS 26 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 3k1aA1 LYS 26 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3k1aA1 LYS 26 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3k1aA1 LYS 26 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 3k1aA1 ASP 27 H 0.02 0.28 -0.27 -0.55 8.40 7.88 3k1aA1 ASP 27 HA 0.08 0.06 0.53 -0.75 4.63 4.54 3k1aA1 ASP 27 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 3k1aA1 ASP 27 HB3 -0.02 0.01 0.21 -0.04 2.70 2.87 3k1aA1 ARG 28 H 0.01 0.80 0.12 -0.55 8.46 8.84 3k1aA1 ARG 28 HA 0.12 0.00 0.40 -0.75 4.34 4.11 3k1aA1 ARG 28 HB2 0.08 0.11 0.13 -0.04 1.90 2.18 3k1aA1 ARG 28 HB3 0.17 -0.04 0.01 -0.04 1.80 1.90 3k1aA1 ARG 28 HG2 -0.28 0.07 0.11 -0.04 1.67 1.53 3k1aA1 ARG 28 HG3 -0.44 -0.06 0.01 -0.04 1.67 1.15 3k1aA1 ARG 28 HD2 -0.13 -0.01 0.01 -0.04 3.22 3.05 3k1aA1 ARG 28 HD3 -0.15 -0.08 0.04 -0.04 3.22 3.00 3k1aA1 ASN 29 H 0.12 0.44 -0.29 -0.55 8.53 8.25 3k1aA1 ASN 29 HA 0.12 0.01 0.46 -0.75 4.76 4.59 3k1aA1 ASN 29 HB2 0.09 0.08 0.13 -0.04 2.88 3.15 3k1aA1 ASN 29 HB3 0.07 0.13 0.06 -0.04 2.79 3.00 3k1aA1 ASN 29 HD21 0.05 -0.03 0.01 -0.04 7.03 7.01 3k1aA1 ASN 29 HD22 0.08 -0.03 0.07 -0.04 7.74 7.81 3k1aA1 LYS 30 H 0.08 0.35 -0.38 -0.55 8.42 7.92 3k1aA1 LYS 30 HA -0.04 0.10 0.49 -0.75 4.32 4.12 3k1aA1 LYS 30 HB2 -0.08 0.18 0.13 -0.04 1.87 2.06 3k1aA1 LYS 30 HB3 -0.18 -0.16 0.09 -0.04 1.79 1.50 3k1aA1 LYS 30 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 3k1aA1 LYS 30 HG3 0.02 0.21 0.14 -0.04 1.46 1.79 3k1aA1 LYS 30 HD2 0.02 -0.03 0.07 -0.04 1.69 1.71 3k1aA1 LYS 30 HD3 -0.03 -0.09 0.02 -0.04 1.68 1.53 3k1aA1 LYS 30 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 3k1aA1 LYS 30 HE3 0.02 0.25 -0.01 -0.04 2.99 3.22 3k1aA1 HIS 31 H 0.18 0.41 -0.32 -0.55 8.41 8.13 3k1aA1 HIS 31 HA -0.02 0.14 0.77 -0.75 4.63 4.76 3k1aA1 HIS 31 HB2 0.06 0.07 0.14 -0.04 3.26 3.50 3k1aA1 HIS 31 HB3 0.07 0.01 0.23 -0.04 3.20 3.47 3k1aA1 HIS 31 HD2 0.03 -0.10 -0.04 -0.04 6.97 6.82 3k1aA1 HIS 31 HE1 0.00 -0.04 -0.11 -0.04 7.75 7.56 3k1aA1 LEU 32 H 0.10 0.39 -0.19 -0.55 8.37 8.12 3k1aA1 LEU 32 HA 0.14 0.15 1.03 -0.75 4.35 4.92 3k1aA1 LEU 32 HB2 0.14 0.06 0.14 -0.04 1.64 1.94 3k1aA1 LEU 32 HB3 0.14 -0.03 0.07 -0.04 1.64 1.77 3k1aA1 LEU 32 HG 0.24 0.10 -0.15 -0.04 1.64 1.79 3k1aA1 LEU 32 HD13 0.35 -0.03 -0.07 -0.04 0.93 1.13 3k1aA1 LEU 32 HD23 0.41 -0.02 0.03 -0.04 0.89 1.26 3k1aA1 ALA 33 H 0.02 0.65 0.33 -0.55 8.40 8.86 3k1aA1 ALA 33 HA -0.01 0.13 0.76 -0.75 4.34 4.47 3k1aA1 ALA 33 HB3 -0.04 0.05 -0.18 -0.04 1.41 1.21 3k1aA1 VAL 34 H -0.02 0.25 0.17 -0.55 8.24 8.09 3k1aA1 VAL 34 HA -0.03 0.29 0.93 -0.75 4.13 4.56 3k1aA1 VAL 34 HB -0.02 0.00 0.10 -0.04 2.12 2.17 3k1aA1 VAL 34 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 3k1aA1 VAL 34 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 3k1aA1 ASN 35 H -0.02 0.70 0.12 -0.55 8.53 8.78 3k1aA1 ASN 35 HA -0.01 0.11 0.08 -0.75 4.76 4.19 3k1aA1 ASN 35 HB2 -0.02 0.04 -0.05 -0.04 2.88 2.81 3k1aA1 ASN 35 HB3 -0.02 0.07 0.09 -0.04 2.79 2.90 3k1aA1 ASN 35 HD21 -0.00 0.48 0.02 -0.04 7.03 7.48 3k1aA1 ASN 35 HD22 -0.01 0.18 -0.48 -0.04 7.74 7.39 3k1aA1 CYS 45 HA -0.03 -0.03 0.19 -0.75 4.58 3.96 3k1aA1 CYS 45 HB2 -0.03 -0.01 0.15 -0.04 2.97 3.05 3k1aA1 CYS 45 HB3 -0.02 -0.02 0.15 -0.04 2.97 3.04 3k1aA1 ILE 46 H -0.09 0.25 0.09 -0.55 8.25 7.95 3k1aA1 ILE 46 HA -0.14 0.35 0.70 -0.75 4.18 4.33 3k1aA1 ILE 46 HB -0.14 0.02 -0.40 -0.04 1.89 1.32 3k1aA1 ILE 46 HG12 -0.32 0.11 -0.08 -0.04 1.49 1.16 3k1aA1 ILE 46 HG13 -0.14 0.18 -0.11 -0.04 1.21 1.11 3k1aA1 ILE 46 HG23 -0.41 -0.05 -0.21 -0.04 0.93 0.21 3k1aA1 ILE 46 HD13 -0.20 -0.02 -0.27 -0.04 0.88 0.35 3k1aA1 ILE 47 H -0.27 0.59 0.21 -0.55 8.25 8.24 3k1aA1 ILE 47 HA -0.15 0.12 0.92 -0.75 4.18 4.32 3k1aA1 ILE 47 HB -0.13 -0.08 0.10 -0.04 1.89 1.74 3k1aA1 ILE 47 HG12 -0.51 0.19 -0.09 -0.04 1.49 1.04 3k1aA1 ILE 47 HG13 -0.80 -0.06 -0.36 -0.04 1.21 -0.05 3k1aA1 ILE 47 HG23 -0.11 0.02 -0.06 -0.04 0.93 0.74 3k1aA1 ILE 47 HD13 -0.15 -0.00 -0.05 -0.04 0.88 0.63 3k1aA1 SER 48 H -0.05 0.27 0.16 -0.55 8.46 8.29 3k1aA1 SER 48 HA 0.19 0.15 0.56 -0.75 4.49 4.64 3k1aA1 SER 48 HB2 0.24 0.05 0.03 -0.04 3.95 4.23 3k1aA1 SER 48 HB3 -0.03 0.14 -0.36 -0.04 3.93 3.64 3k1aA1 ASN 49 H 0.13 0.20 0.11 -0.55 8.53 8.43 3k1aA1 ASN 49 HA 0.03 -0.02 0.27 -0.75 4.76 4.29 3k1aA1 ASN 49 HB2 -0.27 -0.02 -0.11 -0.04 2.88 2.43 3k1aA1 ASN 49 HB3 -0.16 0.16 0.08 -0.04 2.79 2.83 3k1aA1 ASN 49 HD21 -0.29 -0.05 0.02 -0.04 7.03 6.67 3k1aA1 ASN 49 HD22 -0.58 0.01 0.04 -0.04 7.74 7.17 3k1aA1 LYS 50 H 0.13 0.08 -0.27 -0.55 8.42 7.81 3k1aA1 LYS 50 HA 0.05 0.14 0.80 -0.75 4.32 4.55 3k1aA1 LYS 50 HB2 0.27 0.04 -0.12 -0.04 1.87 2.02 3k1aA1 LYS 50 HB3 0.10 0.00 0.03 -0.04 1.79 1.88 3k1aA1 LYS 50 HG2 0.09 0.07 -0.35 -0.04 1.46 1.23 3k1aA1 LYS 50 HG3 0.10 0.04 -0.12 -0.04 1.46 1.44 3k1aA1 LYS 50 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3k1aA1 LYS 50 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 3k1aA1 LYS 50 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3k1aA1 LYS 50 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3k1aA1 LYS 51 H 0.03 0.10 0.09 -0.55 8.42 8.09 3k1aA1 LYS 51 HA 0.02 0.01 0.35 -0.75 4.32 3.94 3k1aA1 LYS 51 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 3k1aA1 LYS 51 HB3 0.02 -0.03 0.13 -0.04 1.79 1.86 3k1aA1 LYS 51 HG2 -0.00 0.20 -0.40 -0.04 1.46 1.22 3k1aA1 LYS 51 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 3k1aA1 LYS 51 HD2 0.02 -0.02 0.00 -0.04 1.69 1.64 3k1aA1 LYS 51 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.49 3k1aA1 LYS 51 HE2 -0.00 0.05 -0.13 -0.04 2.99 2.87 3k1aA1 LYS 51 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 3k1aA1 SER 52 H 0.01 0.08 0.19 -0.55 8.46 8.20 3k1aA1 SER 52 HA -0.06 0.13 0.60 -0.75 4.49 4.42 3k1aA1 SER 52 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 3k1aA1 SER 52 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.86 3k1aA1 GLN 53 H -0.08 0.15 0.15 -0.55 8.47 8.14 3k1aA1 GLN 53 HA -0.05 0.13 0.53 -0.75 4.36 4.22 3k1aA1 GLN 53 HB2 -0.13 -0.05 0.14 -0.04 2.15 2.08 3k1aA1 GLN 53 HB3 -0.11 0.06 -0.00 -0.04 2.02 1.93 3k1aA1 GLN 53 HG2 -0.10 0.04 0.05 -0.04 2.40 2.35 3k1aA1 GLN 53 HG3 -0.14 -0.01 0.09 -0.04 2.39 2.29 3k1aA1 GLN 53 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 3k1aA1 GLN 53 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.55 3k1aA1 PRO 54 HA -0.01 -0.04 0.40 -0.51 4.44 4.27 3k1aA1 PRO 54 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 3k1aA1 PRO 54 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3k1aA1 PRO 54 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 3k1aA1 PRO 54 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 3k1aA1 PRO 54 HD2 -0.03 0.07 0.19 -0.04 3.68 3.86 3k1aA1 PRO 54 HD3 -0.03 0.20 0.28 -0.04 3.65 4.07 3k1aA1 GLY 55 H -0.01 0.08 0.21 -0.55 8.43 8.17 3k1aA1 GLY 55 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 3k1aA1 GLY 55 HA3 -0.01 0.15 0.30 -0.51 4.01 3.94 3k1aA1 LEU 56 H -0.02 0.19 -0.14 -0.55 8.37 7.86 3k1aA1 LEU 56 HA 0.02 0.25 0.70 -0.75 4.35 4.56 3k1aA1 LEU 56 HB2 -0.05 0.07 0.01 -0.04 1.64 1.63 3k1aA1 LEU 56 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 3k1aA1 LEU 56 HG -0.10 0.14 -0.24 -0.04 1.64 1.39 3k1aA1 LEU 56 HD13 -0.36 -0.02 -0.00 -0.04 0.93 0.50 3k1aA1 LEU 56 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 3k1aA1 MET 57 H 0.01 0.00 -0.13 -0.55 8.47 7.81 3k1aA1 MET 57 HA 0.03 0.05 0.33 -0.75 4.52 4.17 3k1aA1 MET 57 HB2 0.03 0.05 -0.24 -0.04 2.15 1.95 3k1aA1 MET 57 HB3 0.05 -0.10 0.26 -0.04 2.03 2.20 3k1aA1 MET 57 HG2 0.04 0.04 0.03 -0.04 2.63 2.70 3k1aA1 MET 57 HG3 0.02 0.00 0.03 -0.04 2.56 2.57 3k1aA1 MET 57 HE3 0.02 0.01 -0.03 -0.04 2.10 2.05 3k1aA1 THR 58 H 0.03 -0.02 -0.00 -0.55 8.28 7.73 3k1aA1 THR 58 HA 0.06 0.24 0.53 -0.75 4.39 4.47 3k1aA1 THR 58 HB 0.03 0.07 0.09 -0.04 4.32 4.48 3k1aA1 THR 58 HG23 0.04 0.01 -0.03 -0.04 1.22 1.21 3k1aA1 ILE 59 H 0.15 0.22 0.15 -0.55 8.25 8.22 3k1aA1 ILE 59 HA 0.12 0.19 0.64 -0.75 4.18 4.37 3k1aA1 ILE 59 HB 0.39 -0.01 0.04 -0.04 1.89 2.28 3k1aA1 ILE 59 HG12 0.16 -0.00 -0.10 -0.04 1.49 1.51 3k1aA1 ILE 59 HG13 0.12 0.12 -0.15 -0.04 1.21 1.26 3k1aA1 ILE 59 HG23 0.21 -0.04 0.00 -0.04 0.93 1.07 3k1aA1 ILE 59 HD13 0.14 -0.00 -0.13 -0.04 0.88 0.85 3k1aA1 ARG 60 H 0.13 0.02 -0.12 -0.55 8.46 7.94 3k1aA1 ARG 60 HA 0.19 -0.11 0.33 -0.75 4.34 4.00 3k1aA1 ARG 60 HB2 0.10 0.02 0.09 -0.04 1.90 2.06 3k1aA1 ARG 60 HB3 0.10 0.15 0.02 -0.04 1.80 2.03 3k1aA1 ARG 60 HG2 0.25 -0.19 0.02 -0.04 1.67 1.70 3k1aA1 ARG 60 HG3 0.19 -0.04 0.12 -0.04 1.67 1.90 3k1aA1 ARG 60 HD2 0.10 -0.01 0.11 -0.04 3.22 3.38 3k1aA1 ARG 60 HD3 0.10 0.20 0.16 -0.04 3.22 3.65 3k1aA1 GLY 61 H 0.11 -0.09 0.13 -0.55 8.43 8.04 3k1aA1 GLY 61 HA2 0.04 0.28 0.75 -0.51 4.01 4.57 3k1aA1 GLY 61 HA3 0.03 -0.05 0.39 -0.51 4.01 3.87 3k1aA1 CYS 62 H 0.02 0.08 0.15 -0.55 8.50 8.19 3k1aA1 CYS 62 HA -0.02 0.37 0.73 -0.75 4.58 4.91 3k1aA1 CYS 62 HB2 -0.01 0.08 0.25 -0.04 2.97 3.25 3k1aA1 CYS 62 HB3 0.02 0.17 -0.06 -0.04 2.97 3.06 3k1aA1 ALA 63 H -0.06 0.46 0.12 -0.55 8.40 8.37 3k1aA1 ALA 63 HA -0.14 -0.08 0.50 -0.75 4.34 3.86 3k1aA1 ALA 63 HB3 -0.11 0.12 -0.08 -0.04 1.41 1.30 3k1aA1 TYR 64 H 0.06 0.03 -0.17 -0.55 8.29 7.67 3k1aA1 TYR 64 HA -0.08 0.13 0.53 -0.75 4.56 4.40 3k1aA1 TYR 64 HB2 -0.09 0.16 0.10 -0.04 3.06 3.20 3k1aA1 TYR 64 HB3 -0.06 -0.13 0.10 -0.04 2.98 2.85 3k1aA1 TYR 64 HD2 -0.04 0.05 -0.24 -0.04 7.15 6.87 3k1aA1 TYR 64 HE2 -0.02 0.13 -0.15 -0.04 6.85 6.76 3k1aA1 ALA 65 H 0.11 0.06 -0.21 -0.55 8.40 7.81 3k1aA1 ALA 65 HA -0.07 0.11 0.44 -0.75 4.34 4.07 3k1aA1 ALA 65 HB3 0.01 0.06 0.12 -0.04 1.41 1.56 3k1aA1 GLY 66 H -0.15 0.31 -0.24 -0.55 8.43 7.81 3k1aA1 GLY 66 HA2 -0.15 -0.00 0.36 -0.51 4.01 3.71 3k1aA1 GLY 66 HA3 -0.34 0.19 0.35 -0.51 4.01 3.70 3k1aA1 SER 67 H -0.12 0.48 -0.08 -0.55 8.46 8.21 3k1aA1 SER 67 HA 0.11 0.12 0.47 -0.75 4.49 4.44 3k1aA1 SER 67 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 3k1aA1 SER 67 HB3 -0.08 -0.02 0.19 -0.04 3.93 3.98 3k1aA1 LYS 68 H -0.33 0.57 0.12 -0.55 8.42 8.22 3k1aA1 LYS 68 HA -0.12 0.07 0.50 -0.75 4.32 4.01 3k1aA1 LYS 68 HB2 -0.47 -0.08 0.02 -0.04 1.87 1.30 3k1aA1 LYS 68 HB3 -1.09 0.04 0.06 -0.04 1.79 0.76 3k1aA1 LYS 68 HG2 -0.15 0.03 -0.08 -0.04 1.46 1.22 3k1aA1 LYS 68 HG3 -0.14 -0.03 -0.14 -0.04 1.46 1.11 3k1aA1 LYS 68 HD2 -0.23 -0.09 -0.18 -0.04 1.69 1.15 3k1aA1 LYS 68 HD3 -0.17 0.04 -0.66 -0.04 1.68 0.84 3k1aA1 LYS 68 HE2 0.04 0.07 -0.07 -0.04 2.99 2.98 3k1aA1 LYS 68 HE3 0.10 -0.04 -0.08 -0.04 2.99 2.93 3k1aA1 GLY 69 H -0.30 0.21 0.03 -0.55 8.43 7.82 3k1aA1 GLY 69 HA2 -0.09 0.12 0.33 -0.51 4.01 3.86 3k1aA1 GLY 69 HA3 -0.10 -0.02 0.37 -0.51 4.01 3.75 3k1aA1 ILE 70 H -0.11 0.04 -0.54 -0.55 8.25 7.09 3k1aA1 ILE 70 HA -0.23 0.14 0.67 -0.75 4.18 4.02 3k1aA1 ILE 70 HB -0.04 0.24 0.20 -0.04 1.89 2.24 3k1aA1 ILE 70 HG12 -0.15 -0.08 -0.08 -0.04 1.49 1.14 3k1aA1 ILE 70 HG13 -0.10 0.04 -0.34 -0.04 1.21 0.77 3k1aA1 ILE 70 HG23 -0.53 -0.04 -0.15 -0.04 0.93 0.17 3k1aA1 ILE 70 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.64 3k1aA1 VAL 71 H -0.04 0.33 0.04 -0.55 8.24 8.03 3k1aA1 VAL 71 HA 0.06 0.01 0.37 -0.75 4.13 3.82 3k1aA1 VAL 71 HB -0.00 0.05 0.24 -0.04 2.12 2.38 3k1aA1 VAL 71 HG13 -0.41 -0.01 -0.20 -0.04 0.97 0.31 3k1aA1 VAL 71 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 3k1aA1 TRP 72 H 0.10 0.70 0.20 -0.55 7.97 8.42 3k1aA1 TRP 72 HA -0.18 0.08 0.45 -0.75 4.62 4.22 3k1aA1 TRP 72 HB2 -0.27 0.02 0.07 -0.04 3.23 3.01 3k1aA1 TRP 72 HB3 -0.48 0.01 -0.11 -0.04 3.23 2.60 3k1aA1 TRP 72 HD1 -0.10 -0.00 -0.00 -0.04 7.22 7.07 3k1aA1 TRP 72 HE1 -0.03 -0.04 0.06 -0.04 10.20 10.15 3k1aA1 TRP 72 HE3 -0.03 0.04 -0.10 -0.04 7.59 7.46 3k1aA1 TRP 72 HZ2 0.02 -0.07 -0.30 -0.04 7.44 7.04 3k1aA1 TRP 72 HZ3 -0.02 0.03 -0.15 -0.04 7.13 6.95 3k1aA1 TRP 72 HH2 0.00 0.04 -0.17 -0.04 7.19 7.02 3k1aA1 GLY 73 H -0.09 0.29 -0.06 -0.55 8.43 8.03 3k1aA1 GLY 73 HA2 -0.20 -0.04 0.28 -0.51 4.01 3.54 3k1aA1 GLY 73 HA3 -0.07 0.14 0.25 -0.51 4.01 3.82 3k1aA1 PRO 74 HA 0.02 0.06 0.44 -0.51 4.44 4.46 3k1aA1 PRO 74 HB2 0.04 0.06 -0.33 -0.04 2.28 2.01 3k1aA1 PRO 74 HB3 0.07 -0.12 -0.07 -0.04 2.02 1.86 3k1aA1 PRO 74 HG2 0.19 0.03 -0.04 -0.04 2.03 2.17 3k1aA1 PRO 74 HG3 0.05 -0.04 -0.01 -0.04 2.03 1.99 3k1aA1 PRO 74 HD2 -0.03 0.16 -0.82 -0.04 3.68 2.96 3k1aA1 PRO 74 HD3 -0.03 0.09 -0.34 -0.04 3.65 3.32 3k1aA1 ILE 75 H 0.02 0.44 -0.31 -0.55 8.25 7.84 3k1aA1 ILE 75 HA 0.01 0.08 0.46 -0.75 4.18 3.97 3k1aA1 ILE 75 HB 0.33 0.13 0.10 -0.04 1.89 2.41 3k1aA1 ILE 75 HG12 -0.19 -0.05 -0.02 -0.04 1.49 1.19 3k1aA1 ILE 75 HG13 -0.14 0.11 0.10 -0.04 1.21 1.24 3k1aA1 ILE 75 HG23 0.08 -0.07 -0.26 -0.04 0.93 0.64 3k1aA1 ILE 75 HD13 -0.32 -0.04 -0.05 -0.04 0.88 0.43 3k1aA1 LYS 76 H 0.02 0.58 0.41 -0.55 8.42 8.87 3k1aA1 LYS 76 HA -0.11 0.09 0.19 -0.75 4.32 3.74 3k1aA1 LYS 76 HB2 -0.19 -0.18 0.08 -0.04 1.87 1.54 3k1aA1 LYS 76 HB3 -0.08 0.10 0.15 -0.04 1.79 1.91 3k1aA1 LYS 76 HG2 0.05 0.18 0.04 -0.04 1.46 1.68 3k1aA1 LYS 76 HG3 0.03 0.01 -0.04 -0.04 1.46 1.41 3k1aA1 LYS 76 HD2 0.25 0.06 -0.01 -0.04 1.69 1.95 3k1aA1 LYS 76 HD3 0.23 -0.11 -0.02 -0.04 1.68 1.73 3k1aA1 LYS 76 HE2 0.11 0.01 -0.14 -0.04 2.99 2.93 3k1aA1 LYS 76 HE3 0.10 -0.03 0.02 -0.04 2.99 3.04 3k1aA1 ASP 77 H 0.04 0.03 0.15 -0.55 8.40 8.06 3k1aA1 ASP 77 HA 0.06 0.38 0.80 -0.75 4.63 5.12 3k1aA1 ASP 77 HB2 0.08 0.09 0.29 -0.04 2.71 3.13 3k1aA1 ASP 77 HB3 0.03 0.05 0.19 -0.04 2.70 2.93 3k1aA1 MET 78 H 0.04 0.13 -0.43 -0.55 8.47 7.67 3k1aA1 MET 78 HA -0.09 0.21 0.86 -0.75 4.52 4.75 3k1aA1 MET 78 HB2 -0.02 0.08 -0.18 -0.04 2.15 1.99 3k1aA1 MET 78 HB3 -0.16 0.01 -0.28 -0.04 2.03 1.57 3k1aA1 MET 78 HG2 0.02 0.08 -0.31 -0.04 2.63 2.39 3k1aA1 MET 78 HG3 0.07 -0.19 -0.24 -0.04 2.56 2.16 3k1aA1 MET 78 HE3 0.07 -0.02 -0.42 -0.04 2.10 1.68 3k1aA1 ILE 79 H -0.43 0.58 0.29 -0.55 8.25 8.14 3k1aA1 ILE 79 HA -0.68 0.17 0.81 -0.75 4.18 3.71 3k1aA1 ILE 79 HB -0.70 0.01 0.12 -0.04 1.89 1.27 3k1aA1 ILE 79 HG12 -1.78 -0.00 -0.10 -0.04 1.49 -0.43 3k1aA1 ILE 79 HG13 -1.42 0.00 -0.24 -0.04 1.21 -0.49 3k1aA1 ILE 79 HG23 -1.54 -0.02 -0.23 -0.04 0.93 -0.90 3k1aA1 ILE 79 HD13 -1.09 0.01 -0.07 -0.04 0.88 -0.31 3k1aA1 HIS 80 H -0.32 0.29 0.07 -0.55 8.41 7.90 3k1aA1 HIS 80 HA -0.19 0.09 0.86 -0.75 4.63 4.64 3k1aA1 HIS 80 HB2 0.00 0.05 0.05 -0.04 3.26 3.33 3k1aA1 HIS 80 HB3 -0.07 -0.12 -0.12 -0.04 3.20 2.85 3k1aA1 HIS 80 HD2 0.05 0.09 -0.01 -0.04 6.97 7.05 3k1aA1 HIS 80 HE1 0.26 -0.12 -0.19 -0.04 7.75 7.66 3k1aA1 ILE 81 H -0.11 0.75 0.29 -0.55 8.25 8.63 3k1aA1 ILE 81 HA 0.04 0.22 0.62 -0.75 4.18 4.31 3k1aA1 ILE 81 HB -0.13 -0.10 0.19 -0.04 1.89 1.81 3k1aA1 ILE 81 HG12 -0.22 0.16 -0.11 -0.04 1.49 1.29 3k1aA1 ILE 81 HG13 -0.16 -0.02 -0.15 -0.04 1.21 0.83 3k1aA1 ILE 81 HG23 0.00 -0.04 -0.41 -0.04 0.93 0.44 3k1aA1 ILE 81 HD13 -0.14 0.02 -0.30 -0.04 0.88 0.42 3k1aA1 SER 82 H 0.10 0.78 0.27 -0.55 8.46 9.07 3k1aA1 SER 82 HA 0.16 0.09 0.74 -0.75 4.49 4.73 3k1aA1 SER 82 HB2 0.08 0.17 0.25 -0.04 3.95 4.41 3k1aA1 SER 82 HB3 0.05 -0.16 -0.00 -0.04 3.93 3.77 3k1aA1 HIS 83 H 0.08 0.74 0.21 -0.55 8.41 8.90 3k1aA1 HIS 83 HA -0.08 -0.02 0.51 -0.75 4.63 4.28 3k1aA1 HIS 83 HB2 -0.08 0.09 -0.13 -0.04 3.26 3.10 3k1aA1 HIS 83 HB3 -0.12 -0.06 -0.02 -0.04 3.20 2.96 3k1aA1 HIS 83 HD2 -0.06 -0.06 -0.11 -0.04 6.97 6.70 3k1aA1 HIS 83 HE1 0.33 0.09 -0.05 -0.04 7.75 8.07 3k1aA1 GLY 84 H -0.37 0.25 0.23 -0.55 8.43 7.99 3k1aA1 GLY 84 HA2 -1.52 0.04 0.31 -0.51 4.01 2.32 3k1aA1 GLY 84 HA3 -0.51 0.06 0.56 -0.51 4.01 3.61 3k1aA1 PRO 85 HA 0.03 0.17 0.60 -0.51 4.44 4.73 3k1aA1 PRO 85 HB2 -0.05 -0.09 0.03 -0.04 2.28 2.13 3k1aA1 PRO 85 HB3 0.01 0.21 0.14 -0.04 2.02 2.35 3k1aA1 PRO 85 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 3k1aA1 PRO 85 HG3 0.01 0.13 0.03 -0.04 2.03 2.16 3k1aA1 PRO 85 HD2 -0.18 0.03 0.14 -0.04 3.68 3.62 3k1aA1 PRO 85 HD3 -0.29 0.10 0.19 -0.04 3.65 3.60 3k1aA1 VAL 86 H -0.03 0.24 0.13 -0.55 8.24 8.03 3k1aA1 VAL 86 HA -0.07 0.11 0.11 -0.75 4.13 3.53 3k1aA1 VAL 86 HB -0.03 0.03 0.09 -0.04 2.12 2.18 3k1aA1 VAL 86 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.79 3k1aA1 VAL 86 HG23 -0.06 0.03 0.02 -0.04 0.95 0.89 3k1aA1 GLY 87 H -0.11 0.03 -0.23 -0.55 8.43 7.58 3k1aA1 GLY 87 HA2 -0.60 0.15 0.27 -0.51 4.01 3.33 3k1aA1 GLY 87 HA3 -0.12 0.05 0.29 -0.51 4.01 3.72 3k1aA1 CYS 88 H -0.18 0.10 -0.05 -0.55 8.50 7.83 3k1aA1 CYS 88 HA 0.00 0.06 0.21 -0.75 4.58 4.09 3k1aA1 CYS 88 HB2 -0.72 0.09 -0.08 -0.04 2.97 2.22 3k1aA1 CYS 88 HB3 -0.82 -0.03 0.00 -0.04 2.97 2.08 3k1aA1 GLY 89 H -0.14 0.11 -0.32 -0.55 8.43 7.53 3k1aA1 GLY 89 HA2 0.14 0.06 0.36 -0.51 4.01 4.06 3k1aA1 GLY 89 HA3 0.00 0.08 0.19 -0.51 4.01 3.78 3k1aA1 GLN 90 H -0.23 0.31 -0.20 -0.55 8.47 7.80 3k1aA1 GLN 90 HA -0.08 0.11 0.49 -0.75 4.36 4.13 3k1aA1 GLN 90 HB2 -0.20 0.05 0.13 -0.04 2.15 2.09 3k1aA1 GLN 90 HB3 -0.53 -0.01 0.18 -0.04 2.02 1.62 3k1aA1 GLN 90 HG2 -0.13 -0.05 -0.02 -0.04 2.40 2.16 3k1aA1 GLN 90 HG3 -0.08 0.02 -0.13 -0.04 2.39 2.17 3k1aA1 GLN 90 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 3k1aA1 GLN 90 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 3k1aA1 TYR 91 H -0.43 0.52 0.05 -0.55 8.29 7.88 3k1aA1 TYR 91 HA 0.03 0.11 0.39 -0.75 4.56 4.34 3k1aA1 TYR 91 HB2 0.03 -0.04 -0.02 -0.04 3.06 2.98 3k1aA1 TYR 91 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 3k1aA1 TYR 91 HD2 -0.00 -0.02 -0.13 -0.04 7.15 6.96 3k1aA1 TYR 91 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 3k1aA1 SER 92 H 0.12 0.31 -0.43 -0.55 8.46 7.91 3k1aA1 SER 92 HA 0.12 0.07 0.74 -0.75 4.49 4.66 3k1aA1 SER 92 HB2 0.10 -0.09 0.13 -0.04 3.95 4.05 3k1aA1 SER 92 HB3 0.22 -0.13 0.03 -0.04 3.93 4.01 3k1aA1 ARG 93 H 0.06 0.37 -0.46 -0.55 8.46 7.88 3k1aA1 ARG 93 HA 0.06 0.06 0.54 -0.75 4.34 4.25 3k1aA1 ARG 93 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 3k1aA1 ARG 93 HB3 0.03 0.12 0.21 -0.04 1.80 2.12 3k1aA1 ARG 93 HG2 0.03 -0.07 -0.07 -0.04 1.67 1.52 3k1aA1 ARG 93 HG3 0.05 0.09 -0.27 -0.04 1.67 1.49 3k1aA1 ARG 93 HD2 0.01 0.48 0.13 -0.04 3.22 3.80 3k1aA1 ARG 93 HD3 -0.01 -0.09 -0.14 -0.04 3.22 2.93 3k1aA1 ALA 94 H 0.08 0.25 0.24 -0.55 8.40 8.41 3k1aA1 ALA 94 HA 0.10 0.05 0.31 -0.75 4.34 4.04 3k1aA1 ALA 94 HB3 0.09 0.05 -0.00 -0.04 1.41 1.50 3k1aA1 GLY 95 H 0.08 0.18 -0.52 -0.55 8.43 7.62 3k1aA1 GLY 95 HA2 0.10 0.12 0.45 -0.51 4.01 4.17 3k1aA1 GLY 95 HA3 0.08 -0.01 0.19 -0.51 4.01 3.75 3k1aA1 ARG 96 H 0.06 0.14 -0.00 -0.55 8.46 8.10 3k1aA1 ARG 96 HA 0.01 0.07 0.81 -0.75 4.34 4.48 3k1aA1 ARG 96 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 3k1aA1 ARG 96 HB3 0.01 0.12 0.07 -0.04 1.80 1.96 3k1aA1 ARG 96 HG2 -0.05 -0.04 -0.16 -0.04 1.67 1.38 3k1aA1 ARG 96 HG3 -0.06 -0.06 0.00 -0.04 1.67 1.51 3k1aA1 ARG 96 HD2 -0.10 -0.13 -0.05 -0.04 3.22 2.90 3k1aA1 ARG 96 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 3k1aA1 ARG 97 H -0.04 0.09 0.04 -0.55 8.46 8.00 3k1aA1 ARG 97 HA 0.18 0.27 0.41 -0.75 4.34 4.43 3k1aA1 ARG 97 HB2 -0.14 -0.07 0.18 -0.04 1.90 1.84 3k1aA1 ARG 97 HB3 -0.19 -0.06 0.23 -0.04 1.80 1.73 3k1aA1 ARG 97 HG2 0.24 0.09 -0.03 -0.04 1.67 1.93 3k1aA1 ARG 97 HG3 0.12 0.04 -0.10 -0.04 1.67 1.69 3k1aA1 ARG 97 HD2 0.28 0.01 0.06 -0.04 3.22 3.53 3k1aA1 ARG 97 HD3 -0.00 0.00 0.11 -0.04 3.22 3.29 3k1aA1 ASN 98 H 0.08 0.38 -0.44 -0.55 8.53 8.00 3k1aA1 ASN 98 HA -0.01 0.09 0.57 -0.75 4.76 4.65 3k1aA1 ASN 98 HB2 0.08 -0.02 0.10 -0.04 2.88 3.00 3k1aA1 ASN 98 HB3 0.05 -0.07 0.09 -0.04 2.79 2.82 3k1aA1 ASN 98 HD21 0.09 0.08 -0.02 -0.04 7.03 7.14 3k1aA1 ASN 98 HD22 0.15 -0.04 0.16 -0.04 7.74 7.97 3k1aA1 TYR 99 H -0.02 0.43 0.36 -0.55 8.29 8.51 3k1aA1 TYR 99 HA 0.08 0.09 0.26 -0.75 4.56 4.24 3k1aA1 TYR 99 HB2 -0.43 -0.05 0.26 -0.04 3.06 2.80 3k1aA1 TYR 99 HB3 -0.32 0.02 -0.01 -0.04 2.98 2.64 3k1aA1 TYR 99 HD2 0.09 -0.03 -0.26 -0.04 7.15 6.90 3k1aA1 TYR 99 HE2 0.10 0.06 -0.06 -0.04 6.85 6.92 3k1aA1 TYR 100 H 0.01 0.30 0.25 -0.55 8.29 8.30 3k1aA1 TYR 100 HA 0.40 0.07 0.71 -0.75 4.56 4.99 3k1aA1 TYR 100 HB2 0.15 0.04 0.10 -0.04 3.06 3.30 3k1aA1 TYR 100 HB3 0.11 0.10 -0.10 -0.04 2.98 3.05 3k1aA1 TYR 100 HD2 0.07 0.14 -0.23 -0.04 7.15 7.09 3k1aA1 TYR 100 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 3k1aA1 ILE 101 H 0.40 0.22 0.18 -0.55 8.25 8.50 3k1aA1 ILE 101 HA -0.03 0.17 0.94 -0.75 4.18 4.51 3k1aA1 ILE 101 HB 0.07 0.01 0.15 -0.04 1.89 2.08 3k1aA1 ILE 101 HG12 -0.05 -0.10 -0.12 -0.04 1.49 1.18 3k1aA1 ILE 101 HG13 -0.31 0.03 -0.00 -0.04 1.21 0.89 3k1aA1 ILE 101 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 3k1aA1 ILE 101 HD13 -0.21 0.04 -0.02 -0.04 0.88 0.66 3k1aA1 GLY 102 H -0.04 0.33 0.19 -0.55 8.43 8.36 3k1aA1 GLY 102 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 3k1aA1 GLY 102 HA3 0.17 0.04 0.26 -0.51 4.01 3.97 3k1aA1 THR 103 H -0.00 0.18 0.05 -0.55 8.28 7.96 3k1aA1 THR 103 HA 0.01 0.21 0.88 -0.75 4.39 4.73 3k1aA1 THR 103 HB -0.01 -0.10 0.23 -0.04 4.32 4.40 3k1aA1 THR 103 HG23 0.01 0.03 -0.03 -0.04 1.22 1.20 3k1aA1 THR 104 H 0.04 0.22 0.01 -0.55 8.28 8.00 3k1aA1 THR 104 HA -0.03 0.16 0.19 -0.75 4.39 3.97 3k1aA1 THR 104 HB 0.08 0.05 0.06 -0.04 4.32 4.47 3k1aA1 THR 104 HG23 0.12 -0.00 -0.18 -0.04 1.22 1.12 3k1aA1 GLY 105 H -0.01 0.73 0.38 -0.55 8.43 8.98 3k1aA1 GLY 105 HA2 0.47 -0.00 0.38 -0.51 4.01 4.36 3k1aA1 GLY 105 HA3 0.24 0.12 0.72 -0.51 4.01 4.58 3k1aA1 VAL 106 H -0.00 0.27 -0.19 -0.55 8.24 7.77 3k1aA1 VAL 106 HA 0.21 0.24 0.93 -0.75 4.13 4.75 3k1aA1 VAL 106 HB 0.02 -0.07 0.14 -0.04 2.12 2.17 3k1aA1 VAL 106 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 3k1aA1 VAL 106 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 3k1aA1 ASN 107 H -0.12 0.25 0.28 -0.55 8.53 8.39 3k1aA1 ASN 107 HA -0.02 0.32 0.82 -0.75 4.76 5.13 3k1aA1 ASN 107 HB2 0.00 0.10 0.16 -0.04 2.88 3.10 3k1aA1 ASN 107 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.74 3k1aA1 ASN 107 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3k1aA1 ASN 107 HD22 0.00 0.06 0.02 -0.04 7.74 7.79 3k1aA1 ALA 108 H -0.48 0.23 0.12 -0.55 8.40 7.72 3k1aA1 ALA 108 HA -0.50 0.51 0.76 -0.75 4.34 4.36 3k1aA1 ALA 108 HB3 -0.02 -0.04 -0.16 -0.04 1.41 1.15 3k1aA1 PHE 109 H -0.19 0.41 0.25 -0.55 8.34 8.26 3k1aA1 PHE 109 HA 0.07 0.00 0.85 -0.75 4.62 4.79 3k1aA1 PHE 109 HB2 -0.09 0.26 -0.01 -0.04 3.15 3.27 3k1aA1 PHE 109 HB3 0.21 -0.07 0.07 -0.04 3.06 3.23 3k1aA1 PHE 109 HD2 -0.03 0.09 -0.32 -0.04 7.28 6.98 3k1aA1 PHE 109 HE2 0.12 0.17 -0.39 -0.04 7.38 7.24 3k1aA1 PHE 109 HZ 0.07 0.14 -0.43 -0.04 7.32 7.06 3k1aA1 VAL 110 H -0.31 0.02 0.11 -0.55 8.24 7.52 3k1aA1 VAL 110 HA 0.03 0.25 0.18 -0.75 4.13 3.84 3k1aA1 VAL 110 HB -0.89 -0.14 0.12 -0.04 2.12 1.17 3k1aA1 VAL 110 HG13 0.02 0.06 -0.13 -0.04 0.97 0.88 3k1aA1 VAL 110 HG23 -0.48 0.04 -0.01 -0.04 0.95 0.46 3k1aA1 THR 111 H 0.13 -0.01 -0.09 -0.55 8.28 7.76 3k1aA1 THR 111 HA 0.11 0.10 0.51 -0.75 4.39 4.36 3k1aA1 THR 111 HB 0.11 0.03 0.10 -0.04 4.32 4.51 3k1aA1 THR 111 HG23 0.24 -0.00 0.01 -0.04 1.22 1.42 3k1aA1 MET 112 H 0.11 0.33 -0.49 -0.55 8.47 7.87 3k1aA1 MET 112 HA -0.04 0.08 0.55 -0.75 4.52 4.35 3k1aA1 MET 112 HB2 0.06 0.18 0.04 -0.04 2.15 2.39 3k1aA1 MET 112 HB3 -0.44 -0.04 -0.01 -0.04 2.03 1.49 3k1aA1 MET 112 HG2 0.00 0.03 -0.09 -0.04 2.63 2.53 3k1aA1 MET 112 HG3 0.10 -0.16 -0.14 -0.04 2.56 2.32 3k1aA1 MET 112 HE3 -0.09 0.02 -0.02 -0.04 2.10 1.97 3k1aA1 ASN 113 H -0.21 0.15 0.09 -0.55 8.53 8.02 3k1aA1 ASN 113 HA -0.00 0.20 0.92 -0.75 4.76 5.12 3k1aA1 ASN 113 HB2 -0.03 0.10 -0.02 -0.04 2.88 2.89 3k1aA1 ASN 113 HB3 -0.08 -0.03 0.15 -0.04 2.79 2.78 3k1aA1 ASN 113 HD21 -0.06 -0.14 -0.30 -0.04 7.03 6.49 3k1aA1 ASN 113 HD22 -0.05 0.04 -0.13 -0.04 7.74 7.55 3k1aA1 PHE 114 H 0.18 0.31 0.10 -0.55 8.34 8.38 3k1aA1 PHE 114 HA -0.04 0.16 0.84 -0.75 4.62 4.82 3k1aA1 PHE 114 HB2 -0.10 0.16 0.06 -0.04 3.15 3.23 3k1aA1 PHE 114 HB3 -0.11 -0.03 -0.07 -0.04 3.06 2.81 3k1aA1 PHE 114 HD2 -0.16 0.05 -0.04 -0.04 7.28 7.09 3k1aA1 PHE 114 HE2 -0.75 0.09 -0.04 -0.04 7.38 6.63 3k1aA1 PHE 114 HZ -0.80 0.04 -0.06 -0.04 7.32 6.46 3k1aA1 THR 115 H 0.09 0.34 0.15 -0.55 8.28 8.31 3k1aA1 THR 115 HA 0.08 0.16 0.76 -0.75 4.39 4.63 3k1aA1 THR 115 HB 0.02 0.06 -0.29 -0.04 4.32 4.07 3k1aA1 THR 115 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 3k1aA1 SER 116 H 0.13 0.32 0.19 -0.55 8.46 8.55 3k1aA1 SER 116 HA 0.14 0.22 0.66 -0.75 4.49 4.76 3k1aA1 SER 116 HB2 0.42 0.01 0.05 -0.04 3.95 4.39 3k1aA1 SER 116 HB3 0.37 0.03 -0.00 -0.04 3.93 4.29 3k1aA1 ASP 117 H 0.08 0.06 -0.19 -0.55 8.40 7.80 3k1aA1 ASP 117 HA 0.05 -0.10 0.25 -0.75 4.63 4.07 3k1aA1 ASP 117 HB2 0.03 0.05 -0.14 -0.04 2.71 2.61 3k1aA1 ASP 117 HB3 0.05 0.10 -0.25 -0.04 2.70 2.56 3k1aA1 PHE 118 H 0.26 0.39 -0.21 -0.55 8.34 8.23 3k1aA1 PHE 118 HA -0.03 0.07 0.30 -0.75 4.62 4.20 3k1aA1 PHE 118 HB2 -0.07 -0.19 -0.50 -0.04 3.15 2.35 3k1aA1 PHE 118 HB3 -0.05 0.06 -0.21 -0.04 3.06 2.81 3k1aA1 PHE 118 HD2 -0.06 0.08 -0.23 -0.04 7.28 7.02 3k1aA1 PHE 118 HE2 -0.11 0.06 -0.13 -0.04 7.38 7.16 3k1aA1 PHE 118 HZ -0.23 -0.09 -0.08 -0.04 7.32 6.88 3k1aA1 GLN 119 H -0.11 0.10 0.24 -0.55 8.47 8.15 3k1aA1 GLN 119 HA 0.01 0.23 0.82 -0.75 4.36 4.67 3k1aA1 GLN 119 HB2 -0.08 -0.07 0.13 -0.04 2.15 2.09 3k1aA1 GLN 119 HB3 -0.04 -0.07 0.21 -0.04 2.02 2.09 3k1aA1 GLN 119 HG2 -0.02 0.21 0.02 -0.04 2.40 2.57 3k1aA1 GLN 119 HG3 -0.03 0.03 0.05 -0.04 2.39 2.40 3k1aA1 GLN 119 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.76 3k1aA1 GLN 119 HE22 0.03 0.29 -0.50 -0.04 7.69 7.47 3k1aA1 GLU 120 H -0.02 0.25 0.16 -0.55 8.60 8.45 3k1aA1 GLU 120 HA 0.00 0.08 0.33 -0.75 4.29 3.95 3k1aA1 GLU 120 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 3k1aA1 GLU 120 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 3k1aA1 GLU 120 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3k1aA1 GLU 120 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 3k1aA1 LYS 121 H -0.07 0.11 -0.14 -0.55 8.42 7.77 3k1aA1 LYS 121 HA -0.04 0.12 0.52 -0.75 4.32 4.16 3k1aA1 LYS 121 HB2 -0.27 0.08 0.04 -0.04 1.87 1.67 3k1aA1 LYS 121 HB3 -0.15 0.06 0.10 -0.04 1.79 1.76 3k1aA1 LYS 121 HG2 -0.11 -0.05 0.03 -0.04 1.46 1.29 3k1aA1 LYS 121 HG3 -0.16 -0.06 -0.05 -0.04 1.46 1.15 3k1aA1 LYS 121 HD2 -0.17 0.03 -0.05 -0.04 1.69 1.45 3k1aA1 LYS 121 HD3 -0.19 0.04 -0.01 -0.04 1.68 1.49 3k1aA1 LYS 121 HE2 -0.10 0.06 -0.01 -0.04 2.99 2.90 3k1aA1 LYS 121 HE3 -0.09 0.02 0.01 -0.04 2.99 2.88 3k1aA1 ASP 122 H -0.18 0.16 -0.33 -0.55 8.40 7.50 3k1aA1 ASP 122 HA -0.24 0.25 0.39 -0.75 4.63 4.28 3k1aA1 ASP 122 HB2 -0.76 0.11 0.04 -0.04 2.71 2.06 3k1aA1 ASP 122 HB3 -1.42 -0.08 -0.11 -0.04 2.70 1.06 3k1aA1 ILE 123 H -0.06 0.23 -0.21 -0.55 8.25 7.66 3k1aA1 ILE 123 HA 0.09 0.01 0.46 -0.75 4.18 3.98 3k1aA1 ILE 123 HB 0.03 0.11 0.13 -0.04 1.89 2.12 3k1aA1 ILE 123 HG12 0.09 0.06 -0.13 -0.04 1.49 1.48 3k1aA1 ILE 123 HG13 0.07 -0.01 -0.07 -0.04 1.21 1.16 3k1aA1 ILE 123 HG23 0.05 0.01 -0.11 -0.04 0.93 0.83 3k1aA1 ILE 123 HD13 0.22 -0.02 -0.09 -0.04 0.88 0.95 3k1aA1 VAL 124 H 0.05 0.40 -0.12 -0.55 8.24 8.02 3k1aA1 VAL 124 HA 0.04 0.11 0.47 -0.75 4.13 4.00 3k1aA1 VAL 124 HB 0.20 -0.03 0.17 -0.04 2.12 2.43 3k1aA1 VAL 124 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 3k1aA1 VAL 124 HG23 0.05 0.03 0.02 -0.04 0.95 1.00 3k1aA1 PHE 125 H 0.29 0.52 0.10 -0.55 8.34 8.70 3k1aA1 PHE 125 HA -0.03 0.09 0.54 -0.75 4.62 4.47 3k1aA1 PHE 125 HB2 -0.06 0.20 0.18 -0.04 3.15 3.43 3k1aA1 PHE 125 HB3 -0.04 -0.06 0.00 -0.04 3.06 2.91 3k1aA1 PHE 125 HD2 -0.03 -0.05 0.02 -0.04 7.28 7.18 3k1aA1 PHE 125 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.31 3k1aA1 PHE 125 HZ -0.02 0.00 0.00 -0.04 7.32 7.26 3k1aA1 GLY 126 H 0.05 0.21 -0.36 -0.55 8.43 7.78 3k1aA1 GLY 126 HA2 0.06 0.07 0.32 -0.51 4.01 3.94 3k1aA1 GLY 126 HA3 0.05 0.12 0.79 -0.51 4.01 4.47 3k1aA1 GLY 127 H 0.13 0.13 0.12 -0.55 8.43 8.26 3k1aA1 GLY 127 HA2 -0.12 0.21 0.76 -0.51 4.01 4.35 3k1aA1 GLY 127 HA3 0.16 0.03 0.27 -0.51 4.01 3.96 3k1aA1 ASP 128 H 0.09 0.22 -0.05 -0.55 8.40 8.11 3k1aA1 ASP 128 HA 0.09 0.06 0.34 -0.75 4.63 4.36 3k1aA1 ASP 128 HB2 0.05 0.09 0.09 -0.04 2.71 2.90 3k1aA1 ASP 128 HB3 0.03 0.10 -0.03 -0.04 2.70 2.76 3k1aA1 LYS 129 H 0.04 0.18 -0.13 -0.55 8.42 7.96 3k1aA1 LYS 129 HA 0.01 0.13 0.56 -0.75 4.32 4.26 3k1aA1 LYS 129 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 3k1aA1 LYS 129 HB3 0.01 0.06 -0.07 -0.04 1.79 1.74 3k1aA1 LYS 129 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 3k1aA1 LYS 129 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 3k1aA1 LYS 129 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 3k1aA1 LYS 129 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 3k1aA1 LYS 129 HE2 0.02 0.03 -0.03 -0.04 2.99 2.98 3k1aA1 LYS 129 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3k1aA1 LYS 130 H 0.02 0.05 -0.46 -0.55 8.42 7.48 3k1aA1 LYS 130 HA -0.00 0.13 0.48 -0.75 4.32 4.17 3k1aA1 LYS 130 HB2 -0.06 -0.00 0.06 -0.04 1.87 1.83 3k1aA1 LYS 130 HB3 0.06 0.08 0.09 -0.04 1.79 1.98 3k1aA1 LYS 130 HG2 0.06 -0.01 -0.10 -0.04 1.46 1.37 3k1aA1 LYS 130 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3k1aA1 LYS 130 HD2 -0.15 -0.07 0.00 -0.04 1.69 1.43 3k1aA1 LYS 130 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.53 3k1aA1 LYS 130 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 3k1aA1 LYS 130 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 3k1aA1 LEU 131 H 0.07 0.48 -0.07 -0.55 8.37 8.30 3k1aA1 LEU 131 HA -0.04 0.02 0.34 -0.75 4.35 3.92 3k1aA1 LEU 131 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 3k1aA1 LEU 131 HB3 -0.09 0.08 -0.02 -0.04 1.64 1.57 3k1aA1 LEU 131 HG -0.99 -0.08 -0.06 -0.04 1.64 0.47 3k1aA1 LEU 131 HD13 -0.25 -0.01 -0.10 -0.04 0.93 0.53 3k1aA1 LEU 131 HD23 -0.26 0.01 -0.07 -0.04 0.89 0.53 3k1aA1 ALA 132 H -0.02 0.39 -0.25 -0.55 8.40 7.98 3k1aA1 ALA 132 HA -0.05 0.06 0.40 -0.75 4.34 4.00 3k1aA1 ALA 132 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 3k1aA1 LYS 133 H -0.01 0.37 -0.22 -0.55 8.42 8.01 3k1aA1 LYS 133 HA -0.01 0.06 0.46 -0.75 4.32 4.07 3k1aA1 LYS 133 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 3k1aA1 LYS 133 HB3 -0.00 0.08 0.12 -0.04 1.79 1.95 3k1aA1 LYS 133 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 3k1aA1 LYS 133 HG3 -0.00 -0.01 -0.12 -0.04 1.46 1.28 3k1aA1 LYS 133 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3k1aA1 LYS 133 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 3k1aA1 LYS 133 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 3k1aA1 LYS 133 HE3 -0.01 -0.07 0.15 -0.04 2.99 3.03 3k1aA1 LEU 134 H -0.01 0.45 -0.26 -0.55 8.37 8.01 3k1aA1 LEU 134 HA 0.01 0.05 0.44 -0.75 4.35 4.10 3k1aA1 LEU 134 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 3k1aA1 LEU 134 HB3 0.02 0.13 0.08 -0.04 1.64 1.83 3k1aA1 LEU 134 HG -0.05 0.12 -0.02 -0.04 1.64 1.65 3k1aA1 LEU 134 HD13 -0.04 -0.00 -0.40 -0.04 0.93 0.45 3k1aA1 LEU 134 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.70 3k1aA1 ILE 135 H -0.05 0.49 -0.20 -0.55 8.25 7.94 3k1aA1 ILE 135 HA -0.09 0.01 0.43 -0.75 4.18 3.78 3k1aA1 ILE 135 HB -0.06 0.13 0.14 -0.04 1.89 2.06 3k1aA1 ILE 135 HG12 -0.13 -0.02 -0.07 -0.04 1.49 1.22 3k1aA1 ILE 135 HG13 -0.12 0.02 -0.03 -0.04 1.21 1.04 3k1aA1 ILE 135 HG23 -0.07 0.00 -0.21 -0.04 0.93 0.61 3k1aA1 ILE 135 HD13 -0.12 -0.03 -0.17 -0.04 0.88 0.51 3k1aA1 ASP 136 H -0.03 0.41 -0.19 -0.55 8.40 8.04 3k1aA1 ASP 136 HA -0.02 0.07 0.45 -0.75 4.63 4.38 3k1aA1 ASP 136 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 3k1aA1 ASP 136 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 3k1aA1 GLU 137 H 0.00 0.42 -0.20 -0.55 8.60 8.27 3k1aA1 GLU 137 HA 0.01 0.02 0.42 -0.75 4.29 3.99 3k1aA1 GLU 137 HB2 0.04 0.06 0.15 -0.04 2.09 2.29 3k1aA1 GLU 137 HB3 0.05 -0.03 0.01 -0.04 1.99 1.98 3k1aA1 GLU 137 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3k1aA1 GLU 137 HG3 0.01 0.17 0.06 -0.04 2.34 2.54 3k1aA1 VAL 138 H 0.01 0.52 -0.24 -0.55 8.24 7.98 3k1aA1 VAL 138 HA 0.25 0.00 0.43 -0.75 4.13 4.05 3k1aA1 VAL 138 HB -0.08 0.15 0.13 -0.04 2.12 2.28 3k1aA1 VAL 138 HG13 -0.25 -0.00 -0.18 -0.04 0.97 0.49 3k1aA1 VAL 138 HG23 -0.09 0.04 -0.04 -0.04 0.95 0.82 3k1aA1 GLU 139 H -0.01 0.45 -0.19 -0.55 8.60 8.30 3k1aA1 GLU 139 HA -0.00 0.10 0.25 -0.75 4.29 3.88 3k1aA1 GLU 139 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 3k1aA1 GLU 139 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 3k1aA1 GLU 139 HG2 -0.05 0.03 -0.00 -0.04 2.34 2.28 3k1aA1 GLU 139 HG3 -0.03 -0.05 -0.03 -0.04 2.34 2.20 3k1aA1 THR 140 H 0.00 0.38 -0.27 -0.55 8.28 7.85 3k1aA1 THR 140 HA -0.02 0.05 0.39 -0.75 4.39 4.05 3k1aA1 THR 140 HB -0.02 -0.06 0.03 -0.04 4.32 4.22 3k1aA1 THR 140 HG23 -0.01 0.07 0.03 -0.04 1.22 1.27 3k1aA1 LEU 141 H -0.03 0.37 -0.19 -0.55 8.37 7.98 3k1aA1 LEU 141 HA -0.22 0.08 0.64 -0.75 4.35 4.10 3k1aA1 LEU 141 HB2 -0.15 0.10 0.10 -0.04 1.64 1.65 3k1aA1 LEU 141 HB3 -0.66 -0.06 0.08 -0.04 1.64 0.96 3k1aA1 LEU 141 HG -0.07 -0.02 -0.03 -0.04 1.64 1.48 3k1aA1 LEU 141 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3k1aA1 LEU 141 HD23 -0.12 -0.00 -0.00 -0.04 0.89 0.72 3k1aA1 PHE 142 H 0.04 0.49 -0.24 -0.55 8.34 8.09 3k1aA1 PHE 142 HA 0.08 0.16 0.80 -0.75 4.62 4.91 3k1aA1 PHE 142 HB2 -0.19 0.05 0.12 -0.04 3.15 3.09 3k1aA1 PHE 142 HB3 -0.15 -0.08 0.07 -0.04 3.06 2.85 3k1aA1 PHE 142 HD2 0.17 0.11 0.01 -0.04 7.28 7.52 3k1aA1 PHE 142 HE2 0.22 -0.05 -0.00 -0.04 7.38 7.50 3k1aA1 PHE 142 HZ 0.12 -0.07 -0.02 -0.04 7.32 7.31 3k1aA1 PRO 143 HA 0.03 0.16 0.42 -0.51 4.44 4.55 3k1aA1 PRO 143 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 3k1aA1 PRO 143 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 3k1aA1 PRO 143 HG2 0.05 -0.06 0.07 -0.04 2.03 2.05 3k1aA1 PRO 143 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 3k1aA1 PRO 143 HD2 0.00 0.17 -0.16 -0.04 3.68 3.66 3k1aA1 PRO 143 HD3 -0.03 0.26 -0.30 -0.04 3.65 3.54 3k1aA1 LEU 144 H 0.16 0.13 -0.22 -0.55 8.37 7.89 3k1aA1 LEU 144 HA 0.09 0.08 0.34 -0.75 4.35 4.10 3k1aA1 LEU 144 HB2 0.16 0.14 0.11 -0.04 1.64 2.00 3k1aA1 LEU 144 HB3 0.14 -0.06 0.14 -0.04 1.64 1.81 3k1aA1 LEU 144 HG 0.06 -0.02 0.05 -0.04 1.64 1.70 3k1aA1 LEU 144 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 3k1aA1 LEU 144 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.82 3k1aA1 ASN 145 H 0.13 0.37 -0.42 -0.55 8.53 8.07 3k1aA1 ASN 145 HA 0.27 0.11 0.59 -0.75 4.76 4.97 3k1aA1 ASN 145 HB2 -0.36 -0.10 0.05 -0.04 2.88 2.44 3k1aA1 ASN 145 HB3 -0.32 0.09 0.05 -0.04 2.79 2.57 3k1aA1 ASN 145 HD21 -0.08 -0.14 -0.13 -0.04 7.03 6.64 3k1aA1 ASN 145 HD22 -0.05 0.71 0.06 -0.04 7.74 8.41 3k1aA1 LYS 146 H 0.06 0.57 0.36 -0.55 8.42 8.86 3k1aA1 LYS 146 HA 0.02 0.22 0.69 -0.75 4.32 4.50 3k1aA1 LYS 146 HB2 0.04 -0.08 0.09 -0.04 1.87 1.88 3k1aA1 LYS 146 HB3 0.03 -0.10 0.22 -0.04 1.79 1.89 3k1aA1 LYS 146 HG2 0.07 0.27 -0.09 -0.04 1.46 1.67 3k1aA1 LYS 146 HG3 0.06 -0.07 0.14 -0.04 1.46 1.55 3k1aA1 LYS 146 HD2 0.03 0.01 0.07 -0.04 1.69 1.77 3k1aA1 LYS 146 HD3 0.04 0.06 0.04 -0.04 1.68 1.78 3k1aA1 LYS 146 HE2 0.04 0.00 0.08 -0.04 2.99 3.07 3k1aA1 LYS 146 HE3 0.03 -0.18 0.10 -0.04 2.99 2.90 3k1aA1 GLY 147 H -0.07 0.17 -0.19 -0.55 8.43 7.79 3k1aA1 GLY 147 HA2 -0.05 0.10 0.44 -0.51 4.01 3.98 3k1aA1 GLY 147 HA3 -0.02 0.07 0.57 -0.51 4.01 4.13 3k1aA1 ILE 148 H -0.12 0.81 0.37 -0.55 8.25 8.77 3k1aA1 ILE 148 HA -0.27 0.29 1.05 -0.75 4.18 4.50 3k1aA1 ILE 148 HB -0.19 -0.06 0.06 -0.04 1.89 1.66 3k1aA1 ILE 148 HG12 -0.29 0.05 -0.13 -0.04 1.49 1.08 3k1aA1 ILE 148 HG13 -0.17 -0.06 -0.35 -0.04 1.21 0.59 3k1aA1 ILE 148 HG23 -0.26 -0.01 -0.14 -0.04 0.93 0.49 3k1aA1 ILE 148 HD13 -0.16 0.00 -0.10 -0.04 0.88 0.58 3k1aA1 SER 149 H -0.22 0.60 0.31 -0.55 8.46 8.61 3k1aA1 SER 149 HA -0.42 0.14 0.80 -0.75 4.49 4.25 3k1aA1 SER 149 HB2 -0.93 0.01 0.02 -0.04 3.95 3.00 3k1aA1 SER 149 HB3 -0.53 0.05 -0.07 -0.04 3.93 3.35 3k1aA1 VAL 150 H -0.41 0.79 0.22 -0.55 8.24 8.29 3k1aA1 VAL 150 HA -0.19 0.17 0.97 -0.75 4.13 4.32 3k1aA1 VAL 150 HB -0.27 0.08 -0.08 -0.04 2.12 1.81 3k1aA1 VAL 150 HG13 -0.30 -0.03 -0.01 -0.04 0.97 0.59 3k1aA1 VAL 150 HG23 -0.25 -0.03 -0.16 -0.04 0.95 0.47 3k1aA1 GLN 151 H -0.09 0.78 0.18 -0.55 8.47 8.80 3k1aA1 GLN 151 HA -0.16 0.07 0.72 -0.75 4.36 4.23 3k1aA1 GLN 151 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 3k1aA1 GLN 151 HB3 -0.08 -0.07 -0.02 -0.04 2.02 1.81 3k1aA1 GLN 151 HG2 -0.16 0.01 -0.24 -0.04 2.40 1.97 3k1aA1 GLN 151 HG3 -0.13 0.04 -0.16 -0.04 2.39 2.09 3k1aA1 GLN 151 HE21 -1.29 0.04 -0.18 -0.04 6.97 5.50 3k1aA1 GLN 151 HE22 -0.52 0.02 -0.24 -0.04 7.69 6.91 3k1aA1 SER 152 H -0.07 0.50 0.34 -0.55 8.46 8.68 3k1aA1 SER 152 HA -0.01 0.10 0.54 -0.75 4.49 4.36 3k1aA1 SER 152 HB2 -0.07 -0.28 0.23 -0.04 3.95 3.79 3k1aA1 SER 152 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.89 3k1aA1 GLU 153 H -0.16 0.61 0.39 -0.55 8.60 8.89 3k1aA1 GLU 153 HA -0.14 0.09 0.84 -0.75 4.29 4.32 3k1aA1 GLU 153 HB2 -0.28 0.10 0.14 -0.04 2.09 2.02 3k1aA1 GLU 153 HB3 -0.25 -0.13 0.15 -0.04 1.99 1.72 3k1aA1 GLU 153 HG2 -0.68 -0.06 -0.06 -0.04 2.34 1.50 3k1aA1 GLU 153 HG3 -0.18 0.14 -0.21 -0.04 2.34 2.05 3k1aA1 CYS 154 H -0.11 0.14 0.20 -0.55 8.50 8.18 3k1aA1 CYS 154 HA 0.08 -0.12 0.31 -0.75 4.58 4.09 3k1aA1 CYS 154 HB2 0.01 0.07 0.17 -0.04 2.97 3.18 3k1aA1 CYS 154 HB3 0.15 0.13 0.04 -0.04 2.97 3.24 3k1aA1 PRO 155 HA 0.04 0.12 0.36 -0.51 4.44 4.44 3k1aA1 PRO 155 HB2 -0.06 0.04 -0.05 -0.04 2.28 2.17 3k1aA1 PRO 155 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 3k1aA1 PRO 155 HG2 -0.13 0.02 0.05 -0.04 2.03 1.94 3k1aA1 PRO 155 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 3k1aA1 PRO 155 HD2 -0.21 0.10 -0.18 -0.04 3.68 3.35 3k1aA1 PRO 155 HD3 -0.08 -0.01 0.06 -0.04 3.65 3.57 3k1aA1 ILE 156 H -0.09 0.51 -0.13 -0.55 8.25 7.99 3k1aA1 ILE 156 HA -0.04 0.04 0.23 -0.75 4.18 3.66 3k1aA1 ILE 156 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 3k1aA1 ILE 156 HG12 -0.29 0.12 0.21 -0.04 1.49 1.49 3k1aA1 ILE 156 HG13 -0.17 -0.03 0.09 -0.04 1.21 1.07 3k1aA1 ILE 156 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 3k1aA1 ILE 156 HD13 -0.84 -0.03 -0.22 -0.04 0.88 -0.25 3k1aA1 GLY 157 H 0.13 0.15 -0.09 -0.55 8.43 8.08 3k1aA1 GLY 157 HA2 0.09 0.16 0.61 -0.51 4.01 4.35 3k1aA1 GLY 157 HA3 0.22 0.02 0.29 -0.51 4.01 4.04 3k1aA1 LEU 158 H 0.13 0.12 -0.06 -0.55 8.37 8.02 3k1aA1 LEU 158 HA -0.08 0.10 0.48 -0.75 4.35 4.09 3k1aA1 LEU 158 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 3k1aA1 LEU 158 HB3 -0.09 0.05 0.05 -0.04 1.64 1.61 3k1aA1 LEU 158 HG -0.09 0.03 0.10 -0.04 1.64 1.64 3k1aA1 LEU 158 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.69 3k1aA1 LEU 158 HD23 -0.68 0.01 -0.00 -0.04 0.89 0.18 3k1aA1 ILE 159 H 0.04 0.37 -0.24 -0.55 8.25 7.87 3k1aA1 ILE 159 HA 0.02 0.13 0.44 -0.75 4.18 4.01 3k1aA1 ILE 159 HB 0.08 0.04 0.12 -0.04 1.89 2.08 3k1aA1 ILE 159 HG12 0.06 0.01 0.05 -0.04 1.49 1.57 3k1aA1 ILE 159 HG13 0.06 0.15 0.14 -0.04 1.21 1.53 3k1aA1 ILE 159 HG23 0.10 0.00 -0.06 -0.04 0.93 0.93 3k1aA1 ILE 159 HD13 0.15 -0.08 0.05 -0.04 0.88 0.96 3k1aA1 GLY 160 H 0.04 0.17 -0.45 -0.55 8.43 7.64 3k1aA1 GLY 160 HA2 0.03 0.06 0.29 -0.51 4.01 3.88 3k1aA1 GLY 160 HA3 0.02 0.12 0.53 -0.51 4.01 4.17 3k1aA1 ASP 161 H 0.06 0.28 0.06 -0.55 8.40 8.25 3k1aA1 ASP 161 HA 0.06 0.11 0.58 -0.75 4.63 4.62 3k1aA1 ASP 161 HB2 0.09 0.18 0.14 -0.04 2.71 3.08 3k1aA1 ASP 161 HB3 0.12 -0.12 -0.06 -0.04 2.70 2.59 3k1aA1 ASP 162 H 0.04 0.16 0.08 -0.55 8.40 8.14 3k1aA1 ASP 162 HA 0.03 0.20 0.90 -0.75 4.63 5.00 3k1aA1 ASP 162 HB2 0.03 0.18 0.04 -0.04 2.71 2.91 3k1aA1 ASP 162 HB3 0.02 -0.06 0.25 -0.04 2.70 2.88 3k1aA1 ILE 163 H 0.01 0.27 -0.10 -0.55 8.25 7.89 3k1aA1 ILE 163 HA -0.04 0.08 0.41 -0.75 4.18 3.87 3k1aA1 ILE 163 HB -0.14 0.06 0.01 -0.04 1.89 1.78 3k1aA1 ILE 163 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 3k1aA1 ILE 163 HG13 -0.11 0.07 -0.20 -0.04 1.21 0.92 3k1aA1 ILE 163 HG23 0.07 0.01 -0.09 -0.04 0.93 0.89 3k1aA1 ILE 163 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 3k1aA1 GLU 164 H -0.02 0.08 -0.26 -0.55 8.60 7.85 3k1aA1 GLU 164 HA -0.15 0.15 0.44 -0.75 4.29 3.97 3k1aA1 GLU 164 HB2 0.05 -0.06 0.07 -0.04 2.09 2.11 3k1aA1 GLU 164 HB3 0.15 0.12 -0.05 -0.04 1.99 2.17 3k1aA1 GLU 164 HG2 0.18 0.10 0.01 -0.04 2.34 2.59 3k1aA1 GLU 164 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 3k1aA1 SER 165 H 0.02 0.12 -0.14 -0.55 8.46 7.92 3k1aA1 SER 165 HA 0.05 0.11 0.43 -0.75 4.49 4.32 3k1aA1 SER 165 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 3k1aA1 SER 165 HB3 0.02 0.06 0.06 -0.04 3.93 4.04 3k1aA1 VAL 166 H -0.03 0.22 -0.24 -0.55 8.24 7.64 3k1aA1 VAL 166 HA -0.02 0.06 0.41 -0.75 4.13 3.82 3k1aA1 VAL 166 HB -0.08 0.06 0.08 -0.04 2.12 2.14 3k1aA1 VAL 166 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 3k1aA1 VAL 166 HG23 -0.01 0.02 0.04 -0.04 0.95 0.97 3k1aA1 SER 167 H -0.13 0.47 -0.19 -0.55 8.46 8.06 3k1aA1 SER 167 HA -0.16 -0.00 0.39 -0.75 4.49 3.96 3k1aA1 SER 167 HB2 -0.39 0.06 0.18 -0.04 3.95 3.76 3k1aA1 SER 167 HB3 -0.47 0.24 -0.05 -0.04 3.93 3.61 3k1aA1 LYS 168 H 0.01 0.53 -0.06 -0.55 8.42 8.35 3k1aA1 LYS 168 HA 0.18 0.10 0.45 -0.75 4.32 4.29 3k1aA1 LYS 168 HB2 0.09 0.01 0.18 -0.04 1.87 2.11 3k1aA1 LYS 168 HB3 0.12 -0.00 0.01 -0.04 1.79 1.88 3k1aA1 LYS 168 HG2 0.39 0.02 0.05 -0.04 1.46 1.88 3k1aA1 LYS 168 HG3 0.34 0.12 0.11 -0.04 1.46 1.99 3k1aA1 LYS 168 HD2 0.12 -0.07 -0.05 -0.04 1.69 1.65 3k1aA1 LYS 168 HD3 0.13 0.02 -0.02 -0.04 1.68 1.77 3k1aA1 LYS 168 HE2 0.24 0.05 -0.04 -0.04 2.99 3.20 3k1aA1 LYS 168 HE3 0.34 -0.05 -0.14 -0.04 2.99 3.11 3k1aA1 VAL 169 H 0.02 0.55 -0.05 -0.55 8.24 8.21 3k1aA1 VAL 169 HA 0.02 0.06 0.45 -0.75 4.13 3.90 3k1aA1 VAL 169 HB -0.00 0.01 0.18 -0.04 2.12 2.27 3k1aA1 VAL 169 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 3k1aA1 VAL 169 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 3k1aA1 LYS 170 H -0.02 0.59 -0.02 -0.55 8.42 8.41 3k1aA1 LYS 170 HA -0.02 0.02 0.42 -0.75 4.32 3.99 3k1aA1 LYS 170 HB2 -0.06 0.09 0.10 -0.04 1.87 1.95 3k1aA1 LYS 170 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.66 3k1aA1 LYS 170 HG2 -0.04 0.03 0.12 -0.04 1.46 1.54 3k1aA1 LYS 170 HG3 -0.05 -0.09 0.01 -0.04 1.46 1.29 3k1aA1 LYS 170 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3k1aA1 LYS 170 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 3k1aA1 LYS 170 HE2 -0.04 0.09 0.08 -0.04 2.99 3.08 3k1aA1 LYS 170 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 3k1aA1 GLY 171 H -0.02 0.54 -0.17 -0.55 8.43 8.23 3k1aA1 GLY 171 HA2 -0.01 -0.01 0.49 -0.51 4.01 3.97 3k1aA1 GLY 171 HA3 0.02 0.15 0.40 -0.51 4.01 4.06 3k1aA1 ALA 172 H 0.03 0.45 -0.22 -0.55 8.40 8.11 3k1aA1 ALA 172 HA 0.03 0.04 0.48 -0.75 4.34 4.15 3k1aA1 ALA 172 HB3 0.03 0.00 0.13 -0.04 1.41 1.54 3k1aA1 GLU 173 H 0.01 0.48 -0.07 -0.55 8.60 8.47 3k1aA1 GLU 173 HA 0.01 0.02 0.49 -0.75 4.29 4.05 3k1aA1 GLU 173 HB2 0.00 -0.00 0.13 -0.04 2.09 2.18 3k1aA1 GLU 173 HB3 -0.01 0.06 0.17 -0.04 1.99 2.17 3k1aA1 GLU 173 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.15 3k1aA1 GLU 173 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 3k1aA1 LEU 174 H -0.00 0.49 -0.16 -0.55 8.37 8.15 3k1aA1 LEU 174 HA -0.00 0.13 0.58 -0.75 4.35 4.30 3k1aA1 LEU 174 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 3k1aA1 LEU 174 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 3k1aA1 LEU 174 HG -0.02 0.07 0.02 -0.04 1.64 1.67 3k1aA1 LEU 174 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.71 3k1aA1 LEU 174 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 3k1aA1 SER 175 H 0.01 0.20 -0.48 -0.55 8.46 7.64 3k1aA1 SER 175 HA 0.02 0.04 0.31 -0.75 4.49 4.11 3k1aA1 SER 175 HB2 0.01 0.12 0.07 -0.04 3.95 4.11 3k1aA1 SER 175 HB3 0.02 -0.08 0.19 -0.04 3.93 4.02 3k1aA1 LYS 176 H 0.00 0.31 -0.07 -0.55 8.42 8.12 3k1aA1 LYS 176 HA 0.00 0.18 0.82 -0.75 4.32 4.57 3k1aA1 LYS 176 HB2 -0.02 -0.05 -0.12 -0.04 1.87 1.64 3k1aA1 LYS 176 HB3 -0.04 -0.07 -0.26 -0.04 1.79 1.38 3k1aA1 LYS 176 HG2 -0.01 0.18 -0.18 -0.04 1.46 1.41 3k1aA1 LYS 176 HG3 -0.03 -0.03 -0.11 -0.04 1.46 1.24 3k1aA1 LYS 176 HD2 -0.06 -0.12 -0.14 -0.04 1.69 1.32 3k1aA1 LYS 176 HD3 -0.02 -0.09 -0.06 -0.04 1.68 1.46 3k1aA1 LYS 176 HE2 -0.01 -0.11 -0.13 -0.04 2.99 2.70 3k1aA1 LYS 176 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 3k1aA1 THR 177 H 0.01 0.20 0.11 -0.55 8.28 8.05 3k1aA1 THR 177 HA 0.06 0.13 0.72 -0.75 4.39 4.55 3k1aA1 THR 177 HB 0.03 -0.07 0.26 -0.04 4.32 4.50 3k1aA1 THR 177 HG23 0.11 0.01 -0.06 -0.04 1.22 1.24 3k1aA1 ILE 178 H -0.01 0.31 0.17 -0.55 8.25 8.18 3k1aA1 ILE 178 HA -0.17 0.24 0.90 -0.75 4.18 4.39 3k1aA1 ILE 178 HB -0.15 0.10 0.16 -0.04 1.89 1.95 3k1aA1 ILE 178 HG12 -0.12 0.03 -0.26 -0.04 1.49 1.11 3k1aA1 ILE 178 HG13 -0.06 0.13 -0.37 -0.04 1.21 0.86 3k1aA1 ILE 178 HG23 -0.23 -0.04 -0.22 -0.04 0.93 0.39 3k1aA1 ILE 178 HD13 -0.09 -0.02 -0.21 -0.04 0.88 0.52 3k1aA1 VAL 179 H -0.33 0.60 0.21 -0.55 8.24 8.17 3k1aA1 VAL 179 HA -0.76 0.26 0.77 -0.75 4.13 3.65 3k1aA1 VAL 179 HB -0.64 -0.11 0.17 -0.04 2.12 1.50 3k1aA1 VAL 179 HG13 -0.46 -0.01 -0.25 -0.04 0.97 0.21 3k1aA1 VAL 179 HG23 0.03 0.04 -0.22 -0.04 0.95 0.75 3k1aA1 PRO 180 HA -0.40 0.04 0.73 -0.51 4.44 4.30 3k1aA1 PRO 180 HB2 -0.29 -0.10 -0.15 -0.04 2.28 1.71 3k1aA1 PRO 180 HB3 -0.39 0.06 -0.21 -0.04 2.02 1.44 3k1aA1 PRO 180 HG2 -0.78 0.02 0.12 -0.04 2.03 1.35 3k1aA1 PRO 180 HG3 -0.87 0.05 0.08 -0.04 2.03 1.25 3k1aA1 PRO 180 HD2 -2.60 0.15 0.27 -0.04 3.68 1.45 3k1aA1 PRO 180 HD3 -1.36 0.36 0.15 -0.04 3.65 2.76 3k1aA1 VAL 181 H -0.28 0.53 0.28 -0.55 8.24 8.22 3k1aA1 VAL 181 HA -0.15 0.20 0.87 -0.75 4.13 4.30 3k1aA1 VAL 181 HB -0.28 -0.09 0.18 -0.04 2.12 1.89 3k1aA1 VAL 181 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.67 3k1aA1 VAL 181 HG23 -0.71 0.07 -0.28 -0.04 0.95 -0.01 3k1aA1 ARG 182 H -0.06 0.30 0.02 -0.55 8.46 8.18 3k1aA1 ARG 182 HA -0.07 0.04 0.64 -0.75 4.34 4.19 3k1aA1 ARG 182 HB2 -0.04 0.07 0.21 -0.04 1.90 2.11 3k1aA1 ARG 182 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.85 3k1aA1 ARG 182 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.60 3k1aA1 ARG 182 HG3 0.00 0.09 0.02 -0.04 1.67 1.74 3k1aA1 ARG 182 HD2 -0.04 -0.04 -0.18 -0.04 3.22 2.91 3k1aA1 ARG 182 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.04 3k1aA1 CYS 183 H -0.08 0.35 -0.07 -0.55 8.50 8.15 3k1aA1 CYS 183 HA -0.10 0.20 0.49 -0.75 4.58 4.42 3k1aA1 CYS 183 HB2 -0.06 -0.00 -0.06 -0.04 2.97 2.81 3k1aA1 CYS 183 HB3 -0.05 0.03 -0.14 -0.04 2.97 2.77 3k1aA1 GLU 184 H -0.21 0.11 -0.46 -0.55 8.60 7.49 3k1aA1 GLU 184 HA -0.17 0.05 0.05 -0.75 4.29 3.47 3k1aA1 GLU 184 HB2 -0.85 0.08 -0.02 -0.04 2.09 1.25 3k1aA1 GLU 184 HB3 -0.73 -0.07 -0.08 -0.04 1.99 1.07 3k1aA1 GLU 184 HG2 0.03 0.04 -0.08 -0.04 2.34 2.29 3k1aA1 GLU 184 HG3 -0.11 0.06 -0.40 -0.04 2.34 1.85 3k1aA1 GLY 185 H -0.13 0.03 0.19 -0.55 8.43 7.98 3k1aA1 GLY 185 HA2 -0.06 -0.19 0.41 -0.51 4.01 3.66 3k1aA1 GLY 185 HA3 -0.04 0.03 0.39 -0.51 4.01 3.89 3k1aA1 PHE 186 H -0.22 -0.03 -0.24 -0.55 8.34 7.29 3k1aA1 PHE 186 HA -0.01 0.15 0.50 -0.75 4.62 4.51 3k1aA1 PHE 186 HB2 -0.01 0.10 0.06 -0.04 3.15 3.26 3k1aA1 PHE 186 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.02 3k1aA1 PHE 186 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.03 3k1aA1 PHE 186 HE2 -0.02 0.14 0.03 -0.04 7.38 7.48 3k1aA1 PHE 186 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 3k1aA1 ARG 187 H -0.54 0.20 -0.34 -0.55 8.46 7.23 3k1aA1 ARG 187 HA 0.01 0.09 0.51 -0.75 4.34 4.20 3k1aA1 ARG 187 HB2 -0.23 0.05 -0.01 -0.04 1.90 1.66 3k1aA1 ARG 187 HB3 -0.12 -0.02 0.00 -0.04 1.80 1.62 3k1aA1 ARG 187 HG2 -0.18 0.05 -0.02 -0.04 1.67 1.48 3k1aA1 ARG 187 HG3 -0.91 -0.14 -0.03 -0.04 1.67 0.54 3k1aA1 ARG 187 HD2 -0.21 0.04 0.02 -0.04 3.22 3.03 3k1aA1 ARG 187 HD3 -0.11 0.02 0.03 -0.04 3.22 3.11 3k1aA1 GLY 188 H -0.00 0.12 0.17 -0.55 8.43 8.17 3k1aA1 GLY 188 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 3k1aA1 GLY 188 HA3 -0.03 -0.13 0.51 -0.51 4.01 3.86 3k1aA1 VAL 189 H 0.01 -0.06 0.18 -0.55 8.24 7.82 3k1aA1 VAL 189 HA 0.02 0.29 0.82 -0.75 4.13 4.51 3k1aA1 VAL 189 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 3k1aA1 VAL 189 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.67 3k1aA1 VAL 189 HG23 0.04 -0.02 -0.28 -0.04 0.95 0.65 3k1aA1 SER 190 H -0.02 0.17 0.18 -0.55 8.46 8.24 3k1aA1 SER 190 HA 0.02 0.45 0.56 -0.75 4.49 4.76 3k1aA1 SER 190 HB2 0.13 -0.14 0.10 -0.04 3.95 3.99 3k1aA1 SER 190 HB3 0.12 0.37 -0.27 -0.04 3.93 4.10 3k1aA1 GLN 191 H -0.19 0.18 -0.06 -0.55 8.47 7.85 3k1aA1 GLN 191 HA -0.29 0.25 0.23 -0.75 4.36 3.80 3k1aA1 GLN 191 HB2 -1.26 -0.00 -0.04 -0.04 2.15 0.81 3k1aA1 GLN 191 HB3 -0.61 0.02 -0.03 -0.04 2.02 1.36 3k1aA1 GLN 191 HG2 -0.16 0.09 -0.08 -0.04 2.40 2.20 3k1aA1 GLN 191 HG3 -0.15 0.03 -0.04 -0.04 2.39 2.19 3k1aA1 GLN 191 HE21 0.26 0.10 0.03 -0.04 6.97 7.31 3k1aA1 GLN 191 HE22 0.12 0.09 -0.01 -0.04 7.69 7.84 3k1aA1 SER 192 H -0.27 0.08 -0.49 -0.55 8.46 7.24 3k1aA1 SER 192 HA -0.48 0.05 0.13 -0.75 4.49 3.44 3k1aA1 SER 192 HB2 0.20 0.06 0.07 -0.04 3.95 4.24 3k1aA1 SER 192 HB3 0.16 -0.00 0.01 -0.04 3.93 4.06 3k1aA1 LEU 193 H -0.07 0.14 -0.10 -0.55 8.37 7.79 3k1aA1 LEU 193 HA 0.01 0.11 0.50 -0.75 4.35 4.22 3k1aA1 LEU 193 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.67 3k1aA1 LEU 193 HB3 -0.07 0.09 -0.05 -0.04 1.64 1.58 3k1aA1 LEU 193 HG -0.08 -0.01 -0.07 -0.04 1.64 1.44 3k1aA1 LEU 193 HD13 -0.06 0.02 0.06 -0.04 0.93 0.91 3k1aA1 LEU 193 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 3k1aA1 GLY 194 H -0.19 0.14 -0.32 -0.55 8.43 7.52 3k1aA1 GLY 194 HA2 -0.07 0.04 0.45 -0.51 4.01 3.91 3k1aA1 GLY 194 HA3 -0.16 0.13 0.38 -0.51 4.01 3.86 3k1aA1 HIS 195 H -0.38 0.31 -0.18 -0.55 8.41 7.61 3k1aA1 HIS 195 HA 0.02 0.08 0.43 -0.75 4.63 4.40 3k1aA1 HIS 195 HB2 0.14 0.13 0.16 -0.04 3.26 3.66 3k1aA1 HIS 195 HB3 0.13 0.19 0.13 -0.04 3.20 3.60 3k1aA1 HIS 195 HD2 -0.11 0.22 0.02 -0.04 6.97 7.06 3k1aA1 HIS 195 HE1 -0.26 -0.13 -0.18 -0.04 7.75 7.14 3k1aA1 HIS 196 H 0.04 0.33 -0.12 -0.55 8.41 8.12 3k1aA1 HIS 196 HA -0.77 -0.00 0.36 -0.75 4.63 3.46 3k1aA1 HIS 196 HB2 -0.48 0.02 0.16 -0.04 3.26 2.93 3k1aA1 HIS 196 HB3 -0.26 0.07 0.15 -0.04 3.20 3.12 3k1aA1 HIS 196 HD2 -0.21 -0.01 0.00 -0.04 6.97 6.70 3k1aA1 HIS 196 HE1 -0.13 0.05 -0.03 -0.04 7.75 7.60 3k1aA1 ILE 197 H -0.02 0.70 0.00 -0.55 8.25 8.39 3k1aA1 ILE 197 HA -0.02 0.04 0.41 -0.75 4.18 3.85 3k1aA1 ILE 197 HB -0.01 0.04 0.10 -0.04 1.89 1.98 3k1aA1 ILE 197 HG12 -0.08 0.00 0.02 -0.04 1.49 1.40 3k1aA1 ILE 197 HG13 -0.10 0.04 0.07 -0.04 1.21 1.18 3k1aA1 ILE 197 HG23 -0.01 -0.00 -0.31 -0.04 0.93 0.58 3k1aA1 ILE 197 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.63 3k1aA1 ALA 198 H 0.11 0.62 -0.27 -0.55 8.40 8.32 3k1aA1 ALA 198 HA 0.48 -0.01 0.46 -0.75 4.34 4.52 3k1aA1 ALA 198 HB3 0.22 -0.00 0.14 -0.04 1.41 1.72 3k1aA1 ASN 199 H 0.13 0.74 0.02 -0.55 8.53 8.87 3k1aA1 ASN 199 HA 0.10 0.03 0.56 -0.75 4.76 4.70 3k1aA1 ASN 199 HB2 0.12 0.13 0.20 -0.04 2.88 3.30 3k1aA1 ASN 199 HB3 0.13 -0.07 -0.06 -0.04 2.79 2.75 3k1aA1 ASN 199 HD21 0.09 0.09 0.13 -0.04 7.03 7.30 3k1aA1 ASN 199 HD22 0.11 0.01 0.07 -0.04 7.74 7.89 3k1aA1 ASP 200 H 0.12 0.62 -0.07 -0.55 8.40 8.52 3k1aA1 ASP 200 HA 0.05 0.04 0.48 -0.75 4.63 4.46 3k1aA1 ASP 200 HB2 0.06 0.09 0.13 -0.04 2.71 2.95 3k1aA1 ASP 200 HB3 0.05 -0.01 0.04 -0.04 2.70 2.74 3k1aA1 ALA 201 H 0.24 0.34 -0.32 -0.55 8.40 8.10 3k1aA1 ALA 201 HA 0.40 0.06 0.50 -0.75 4.34 4.54 3k1aA1 ALA 201 HB3 0.37 0.04 0.07 -0.04 1.41 1.84 3k1aA1 VAL 202 H 0.33 0.49 -0.12 -0.55 8.24 8.39 3k1aA1 VAL 202 HA 0.35 0.03 0.46 -0.75 4.13 4.22 3k1aA1 VAL 202 HB 0.11 0.15 0.16 -0.04 2.12 2.49 3k1aA1 VAL 202 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 3k1aA1 VAL 202 HG23 -0.55 0.06 0.03 -0.04 0.95 0.45 3k1aA1 ARG 203 H 0.12 0.43 -0.21 -0.55 8.46 8.25 3k1aA1 ARG 203 HA 0.02 0.02 0.40 -0.75 4.34 4.02 3k1aA1 ARG 203 HB2 -0.15 0.01 0.11 -0.04 1.90 1.83 3k1aA1 ARG 203 HB3 -0.06 0.10 0.18 -0.04 1.80 1.97 3k1aA1 ARG 203 HG2 -0.42 0.01 -0.03 -0.04 1.67 1.19 3k1aA1 ARG 203 HG3 -1.19 -0.04 -0.02 -0.04 1.67 0.39 3k1aA1 ARG 203 HD2 -0.11 0.06 -0.14 -0.04 3.22 2.99 3k1aA1 ARG 203 HD3 -0.15 0.02 -0.10 -0.04 3.22 2.95 3k1aA1 ASP 204 H 0.10 0.50 -0.15 -0.55 8.40 8.31 3k1aA1 ASP 204 HA -0.16 0.08 0.38 -0.75 4.63 4.18 3k1aA1 ASP 204 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 3k1aA1 ASP 204 HB3 -0.56 -0.04 0.05 -0.04 2.70 2.11 3k1aA1 TRP 205 H 0.29 0.24 -0.23 -0.55 7.97 7.72 3k1aA1 TRP 205 HA 0.04 0.23 0.84 -0.75 4.62 4.98 3k1aA1 TRP 205 HB2 0.08 0.11 0.04 -0.04 3.23 3.42 3k1aA1 TRP 205 HB3 0.02 -0.01 0.03 -0.04 3.23 3.23 3k1aA1 TRP 205 HD1 0.04 0.08 0.10 -0.04 7.22 7.40 3k1aA1 TRP 205 HE1 -0.01 -0.07 0.02 -0.04 10.20 10.10 3k1aA1 TRP 205 HE3 -0.01 0.03 0.07 -0.04 7.59 7.64 3k1aA1 TRP 205 HZ2 -0.02 -0.10 0.02 -0.04 7.44 7.30 3k1aA1 TRP 205 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.09 3k1aA1 TRP 205 HH2 -0.01 -0.05 0.02 -0.04 7.19 7.11 3k1aA1 VAL 206 H 0.21 0.25 -0.00 -0.55 8.24 8.15 3k1aA1 VAL 206 HA 0.15 0.23 0.97 -0.75 4.13 4.73 3k1aA1 VAL 206 HB 0.15 0.02 0.15 -0.04 2.12 2.39 3k1aA1 VAL 206 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3k1aA1 VAL 206 HG23 0.38 -0.01 -0.21 -0.04 0.95 1.07 3k1aA1 LEU 207 H 0.14 0.70 0.24 -0.55 8.37 8.91 3k1aA1 LEU 207 HA 0.11 0.07 0.10 -0.75 4.35 3.87 3k1aA1 LEU 207 HB2 0.21 -0.08 -0.08 -0.04 1.64 1.65 3k1aA1 LEU 207 HB3 0.20 0.07 0.07 -0.04 1.64 1.94 3k1aA1 LEU 207 HG 0.33 0.06 -0.11 -0.04 1.64 1.87 3k1aA1 LEU 207 HD13 0.34 -0.01 -0.00 -0.04 0.93 1.22 3k1aA1 LEU 207 HD23 0.39 -0.03 -0.07 -0.04 0.89 1.14 3k1aA1 GLY 208 H 0.11 0.13 -0.32 -0.55 8.43 7.81 3k1aA1 GLY 208 HA2 0.21 0.16 0.56 -0.51 4.01 4.42 3k1aA1 GLY 208 HA3 0.12 0.05 0.26 -0.51 4.01 3.94 3k1aA1 LYS 209 H 0.07 0.44 -0.31 -0.55 8.42 8.07 3k1aA1 LYS 209 HA 0.05 0.06 0.31 -0.75 4.32 3.98 3k1aA1 LYS 209 HB2 0.06 0.10 0.10 -0.04 1.87 2.09 3k1aA1 LYS 209 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 3k1aA1 LYS 209 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 3k1aA1 LYS 209 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 3k1aA1 LYS 209 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.66 3k1aA1 LYS 209 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 3k1aA1 LYS 209 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 3k1aA1 LYS 209 HE3 0.07 0.01 0.02 -0.04 2.99 3.06 3k1aA1 ARG 210 H 0.04 0.25 -0.18 -0.55 8.46 8.02 3k1aA1 ARG 210 HA 0.03 0.09 0.76 -0.75 4.34 4.47 3k1aA1 ARG 210 HB2 -0.01 0.22 0.08 -0.04 1.90 2.15 3k1aA1 ARG 210 HB3 0.01 -0.07 0.13 -0.04 1.80 1.84 3k1aA1 ARG 210 HG2 0.02 -0.15 -0.06 -0.04 1.67 1.44 3k1aA1 ARG 210 HG3 -0.02 0.14 -0.11 -0.04 1.67 1.64 3k1aA1 ARG 210 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 3k1aA1 ARG 210 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 3k1aA1 ASP 211 H 0.07 0.33 -0.50 -0.55 8.40 7.75 3k1aA1 ASP 211 HA 0.13 0.11 0.38 -0.75 4.63 4.49 3k1aA1 ASP 211 HB2 0.08 0.01 0.08 -0.04 2.71 2.84 3k1aA1 ASP 211 HB3 0.11 -0.01 -0.06 -0.04 2.70 2.70 3k1aA1 GLU 212 H 0.05 0.09 -0.22 -0.55 8.60 7.97 3k1aA1 GLU 212 HA 0.05 0.14 0.48 -0.75 4.29 4.20 3k1aA1 GLU 212 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 3k1aA1 GLU 212 HB3 0.04 -0.01 0.04 -0.04 1.99 2.01 3k1aA1 GLU 212 HG2 0.04 0.07 0.04 -0.04 2.34 2.44 3k1aA1 GLU 212 HG3 0.03 0.00 -0.18 -0.04 2.34 2.15 3k1aA1 ASP 213 H 0.04 0.09 -0.41 -0.55 8.40 7.58 3k1aA1 ASP 213 HA 0.04 -0.04 0.38 -0.75 4.63 4.26 3k1aA1 ASP 213 HB2 0.04 -0.02 0.12 -0.04 2.71 2.81 3k1aA1 ASP 213 HB3 0.04 0.12 0.15 -0.04 2.70 2.97 3k1aA1 THR 214 H 0.05 0.10 0.21 -0.55 8.28 8.08 3k1aA1 THR 214 HA 0.08 0.30 0.86 -0.75 4.39 4.88 3k1aA1 THR 214 HB 0.04 0.00 0.17 -0.04 4.32 4.49 3k1aA1 THR 214 HG23 0.04 0.07 -0.13 -0.04 1.22 1.16 3k1aA1 THR 215 H 0.07 0.04 -0.07 -0.55 8.28 7.77 3k1aA1 THR 215 HA 0.04 0.11 0.38 -0.75 4.39 4.16 3k1aA1 THR 215 HB 0.05 0.01 0.01 -0.04 4.32 4.35 3k1aA1 THR 215 HG23 0.04 -0.01 0.03 -0.04 1.22 1.23 3k1aA1 PHE 216 H 0.21 0.07 -0.29 -0.55 8.34 7.78 3k1aA1 PHE 216 HA 0.02 -0.01 0.47 -0.75 4.62 4.34 3k1aA1 PHE 216 HB2 0.02 -0.05 0.01 -0.04 3.15 3.08 3k1aA1 PHE 216 HB3 0.01 0.08 0.02 -0.04 3.06 3.14 3k1aA1 PHE 216 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.11 3k1aA1 PHE 216 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 3k1aA1 PHE 216 HZ 0.03 -0.07 -0.07 -0.04 7.32 7.17 3k1aA1 ALA 217 H -0.38 0.09 0.18 -0.55 8.40 7.73 3k1aA1 ALA 217 HA -0.16 0.10 0.58 -0.75 4.34 4.11 3k1aA1 ALA 217 HB3 -0.18 -0.00 0.11 -0.04 1.41 1.30 3k1aA1 SER 218 H -0.10 0.19 0.20 -0.55 8.46 8.20 3k1aA1 SER 218 HA -0.11 0.05 0.61 -0.75 4.49 4.29 3k1aA1 SER 218 HB2 0.08 0.07 0.07 -0.04 3.95 4.13 3k1aA1 SER 218 HB3 0.17 0.10 0.06 -0.04 3.93 4.22 3k1aA1 THR 219 H 0.03 0.16 0.21 -0.55 8.28 8.13 3k1aA1 THR 219 HA -0.05 0.24 0.79 -0.75 4.39 4.61 3k1aA1 THR 219 HB 0.01 0.02 0.13 -0.04 4.32 4.44 3k1aA1 THR 219 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.05 3k1aA1 PRO 220 HA -0.09 0.18 0.48 -0.51 4.44 4.50 3k1aA1 PRO 220 HB2 -0.53 0.02 0.05 -0.04 2.28 1.77 3k1aA1 PRO 220 HB3 -0.21 0.06 0.13 -0.04 2.02 1.96 3k1aA1 PRO 220 HG2 -1.20 0.01 0.04 -0.04 2.03 0.84 3k1aA1 PRO 220 HG3 -0.32 0.04 0.08 -0.04 2.03 1.78 3k1aA1 PRO 220 HD2 -0.14 0.08 0.23 -0.04 3.68 3.81 3k1aA1 PRO 220 HD3 -0.13 0.18 0.17 -0.04 3.65 3.83 3k1aA1 TYR 221 H -0.08 0.03 -0.51 -0.55 8.29 7.18 3k1aA1 TYR 221 HA -0.02 0.24 0.73 -0.75 4.56 4.76 3k1aA1 TYR 221 HB2 -0.06 0.02 0.06 -0.04 3.06 3.04 3k1aA1 TYR 221 HB3 -0.23 -0.01 0.11 -0.04 2.98 2.81 3k1aA1 TYR 221 HD2 -0.12 0.05 -0.05 -0.04 7.15 6.99 3k1aA1 TYR 221 HE2 0.05 -0.06 -0.01 -0.04 6.85 6.79 3k1aA1 ASP 222 H 0.13 0.35 -0.20 -0.55 8.40 8.13 3k1aA1 ASP 222 HA 0.12 0.18 0.70 -0.75 4.63 4.87 3k1aA1 ASP 222 HB2 0.13 0.10 0.20 -0.04 2.71 3.11 3k1aA1 ASP 222 HB3 0.15 -0.01 0.05 -0.04 2.70 2.85 3k1aA1 VAL 223 H 0.09 0.52 0.48 -0.55 8.24 8.79 3k1aA1 VAL 223 HA 0.09 0.27 0.95 -0.75 4.13 4.69 3k1aA1 VAL 223 HB 0.07 0.07 -0.36 -0.04 2.12 1.87 3k1aA1 VAL 223 HG13 0.00 -0.04 -0.36 -0.04 0.97 0.54 3k1aA1 VAL 223 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.97 3k1aA1 ALA 224 H 0.01 0.48 0.35 -0.55 8.40 8.69 3k1aA1 ALA 224 HA 0.04 0.06 0.88 -0.75 4.34 4.57 3k1aA1 ALA 224 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.29 3k1aA1 ILE 225 H 0.04 0.60 0.26 -0.55 8.25 8.59 3k1aA1 ILE 225 HA -0.01 0.22 0.85 -0.75 4.18 4.48 3k1aA1 ILE 225 HB 0.03 0.02 0.28 -0.04 1.89 2.19 3k1aA1 ILE 225 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.32 3k1aA1 ILE 225 HG13 -0.03 0.00 -0.08 -0.04 1.21 1.06 3k1aA1 ILE 225 HG23 0.02 -0.05 -0.13 -0.04 0.93 0.73 3k1aA1 ILE 225 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.80 3k1aA1 ILE 226 H -0.03 1.01 0.29 -0.55 8.25 8.96 3k1aA1 ILE 226 HA -0.19 0.08 0.79 -0.75 4.18 4.10 3k1aA1 ILE 226 HB -0.20 -0.04 -0.10 -0.04 1.89 1.51 3k1aA1 ILE 226 HG12 -0.23 0.13 -0.26 -0.04 1.49 1.08 3k1aA1 ILE 226 HG13 -0.41 0.04 -0.20 -0.04 1.21 0.60 3k1aA1 ILE 226 HG23 -0.48 -0.00 -0.13 -0.04 0.93 0.27 3k1aA1 ILE 226 HD13 -0.97 0.02 -0.34 -0.04 0.88 -0.45 3k1aA1 GLY 227 H -0.12 0.50 0.28 -0.55 8.43 8.54 3k1aA1 GLY 227 HA2 -0.38 0.06 0.32 -0.51 4.01 3.51 3k1aA1 GLY 227 HA3 -0.11 0.01 0.53 -0.51 4.01 3.93 3k1aA1 ASP 228 H -0.27 0.46 -0.07 -0.55 8.40 7.97 3k1aA1 ASP 228 HA -0.05 0.08 0.73 -0.75 4.63 4.64 3k1aA1 ASP 228 HB2 -0.07 0.09 -0.11 -0.04 2.71 2.58 3k1aA1 ASP 228 HB3 -0.09 0.08 0.02 -0.04 2.70 2.67 3k1aA1 TYR 229 H 0.07 0.17 0.04 -0.55 8.29 8.02 3k1aA1 TYR 229 HA -0.06 0.04 0.62 -0.75 4.56 4.41 3k1aA1 TYR 229 HB2 -0.08 -0.05 0.04 -0.04 3.06 2.94 3k1aA1 TYR 229 HB3 -0.07 0.17 0.13 -0.04 2.98 3.17 3k1aA1 TYR 229 HD2 -0.04 0.06 -0.03 -0.04 7.15 7.10 3k1aA1 TYR 229 HE2 -0.08 0.05 -0.08 -0.04 6.85 6.70 3k1aA1 ASN 230 H -0.12 0.01 -0.30 -0.55 8.53 7.57 3k1aA1 ASN 230 HA -0.27 -0.37 0.23 -0.75 4.76 3.60 3k1aA1 ASN 230 HB2 -0.30 0.12 -0.28 -0.04 2.88 2.38 3k1aA1 ASN 230 HB3 -0.28 0.28 -0.03 -0.04 2.79 2.72 3k1aA1 ASN 230 HD21 -3.45 0.02 -0.12 -0.04 7.03 3.44 3k1aA1 ASN 230 HD22 -0.83 0.69 -0.06 -0.04 7.74 7.51 3k1aA1 ILE 231 H -0.16 -0.01 -0.10 -0.55 8.25 7.42 3k1aA1 ILE 231 HA -0.26 0.46 0.40 -0.75 4.18 4.04 3k1aA1 ILE 231 HB -0.30 -0.10 0.13 -0.04 1.89 1.58 3k1aA1 ILE 231 HG12 -0.10 -0.24 -0.11 -0.04 1.49 1.00 3k1aA1 ILE 231 HG13 -0.28 0.05 -0.03 -0.04 1.21 0.91 3k1aA1 ILE 231 HG23 -0.57 0.09 -0.09 -0.04 0.93 0.32 3k1aA1 ILE 231 HD13 -0.11 0.04 -0.27 -0.04 0.88 0.50 3k1aA1 GLY 232 H -0.75 0.55 0.42 -0.55 8.43 8.10 3k1aA1 GLY 232 HA2 -1.07 0.13 0.31 -0.51 4.01 2.87 3k1aA1 GLY 232 HA3 -0.16 0.20 0.45 -0.51 4.01 3.99 3k1aA1 GLY 233 H -0.39 0.38 -0.39 -0.55 8.43 7.48 3k1aA1 GLY 233 HA2 -0.44 0.03 0.23 -0.51 4.01 3.33 3k1aA1 GLY 233 HA3 0.17 0.32 0.65 -0.51 4.01 4.65 3k1aA1 ASP 234 H -0.15 0.36 -0.54 -0.55 8.40 7.52 3k1aA1 ASP 234 HA -0.07 0.06 0.28 -0.75 4.63 4.15 3k1aA1 ASP 234 HB2 -0.31 -0.25 0.06 -0.04 2.71 2.17 3k1aA1 ASP 234 HB3 -1.04 0.02 -0.06 -0.04 2.70 1.58 3k1aA1 ALA 235 H -0.26 0.01 -0.34 -0.55 8.40 7.26 3k1aA1 ALA 235 HA 0.00 0.07 0.40 -0.75 4.34 4.06 3k1aA1 ALA 235 HB3 -0.19 0.02 -0.06 -0.04 1.41 1.14 3k1aA1 TRP 236 H -0.13 0.18 -0.18 -0.55 7.97 7.29 3k1aA1 TRP 236 HA 0.06 0.08 0.46 -0.75 4.62 4.47 3k1aA1 TRP 236 HB2 0.08 0.14 0.10 -0.04 3.23 3.51 3k1aA1 TRP 236 HB3 0.07 0.05 0.00 -0.04 3.23 3.31 3k1aA1 TRP 236 HD1 0.06 -0.00 -0.11 -0.04 7.22 7.13 3k1aA1 TRP 236 HE1 0.07 0.09 -0.04 -0.04 10.20 10.28 3k1aA1 TRP 236 HE3 0.13 0.05 -0.01 -0.04 7.59 7.72 3k1aA1 TRP 236 HZ2 0.09 -0.08 -0.12 -0.04 7.44 7.29 3k1aA1 TRP 236 HZ3 0.16 0.07 -0.09 -0.04 7.13 7.22 3k1aA1 TRP 236 HH2 0.01 0.06 -0.30 -0.04 7.19 6.92 3k1aA1 SER 237 H 0.20 0.42 -0.23 -0.55 8.46 8.32 3k1aA1 SER 237 HA 0.16 0.09 0.45 -0.75 4.49 4.43 3k1aA1 SER 237 HB2 0.12 0.01 -0.03 -0.04 3.95 4.01 3k1aA1 SER 237 HB3 0.09 0.05 -0.08 -0.04 3.93 3.94 3k1aA1 SER 238 H 0.16 0.22 -0.47 -0.55 8.46 7.82 3k1aA1 SER 238 HA 0.35 0.06 0.65 -0.75 4.49 4.80 3k1aA1 SER 238 HB2 0.07 0.10 0.14 -0.04 3.95 4.23 3k1aA1 SER 238 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.85 3k1aA1 ARG 239 H 0.15 0.71 0.11 -0.55 8.46 8.88 3k1aA1 ARG 239 HA 0.08 -0.00 0.31 -0.75 4.34 3.97 3k1aA1 ARG 239 HB2 0.15 -0.00 0.07 -0.04 1.90 2.08 3k1aA1 ARG 239 HB3 0.21 0.05 0.14 -0.04 1.80 2.16 3k1aA1 ARG 239 HG2 0.10 0.02 -0.34 -0.04 1.67 1.40 3k1aA1 ARG 239 HG3 0.09 -0.05 -0.01 -0.04 1.67 1.66 3k1aA1 ARG 239 HD2 0.18 -0.02 -0.05 -0.04 3.22 3.29 3k1aA1 ARG 239 HD3 0.09 0.05 -0.06 -0.04 3.22 3.26 3k1aA1 ILE 240 H 0.14 0.39 -0.33 -0.55 8.25 7.91 3k1aA1 ILE 240 HA 0.09 0.07 0.31 -0.75 4.18 3.90 3k1aA1 ILE 240 HB 0.12 0.11 0.09 -0.04 1.89 2.18 3k1aA1 ILE 240 HG12 0.14 -0.01 -0.10 -0.04 1.49 1.49 3k1aA1 ILE 240 HG13 0.09 0.01 0.05 -0.04 1.21 1.32 3k1aA1 ILE 240 HG23 0.11 -0.00 -0.10 -0.04 0.93 0.89 3k1aA1 ILE 240 HD13 0.12 -0.00 -0.02 -0.04 0.88 0.94 3k1aA1 LEU 241 H 0.10 0.27 -0.37 -0.55 8.37 7.83 3k1aA1 LEU 241 HA 0.10 0.08 0.46 -0.75 4.35 4.24 3k1aA1 LEU 241 HB2 0.11 0.10 0.12 -0.04 1.64 1.93 3k1aA1 LEU 241 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.59 3k1aA1 LEU 241 HG -0.05 0.20 0.14 -0.04 1.64 1.88 3k1aA1 LEU 241 HD13 -0.63 -0.09 0.09 -0.04 0.93 0.25 3k1aA1 LEU 241 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.65 3k1aA1 LEU 242 H 0.10 0.37 -0.09 -0.55 8.37 8.21 3k1aA1 LEU 242 HA 0.03 0.06 0.40 -0.75 4.35 4.09 3k1aA1 LEU 242 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 3k1aA1 LEU 242 HB3 -0.04 -0.00 -0.09 -0.04 1.64 1.47 3k1aA1 LEU 242 HG 0.07 0.10 -0.03 -0.04 1.64 1.75 3k1aA1 LEU 242 HD13 -0.17 -0.03 -0.15 -0.04 0.93 0.54 3k1aA1 LEU 242 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 3k1aA1 GLU 243 H 0.05 0.52 -0.17 -0.55 8.60 8.45 3k1aA1 GLU 243 HA -0.01 0.38 0.53 -0.75 4.29 4.43 3k1aA1 GLU 243 HB2 0.05 0.02 0.06 -0.04 2.09 2.17 3k1aA1 GLU 243 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 3k1aA1 GLU 243 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 3k1aA1 GLU 243 HG3 0.05 0.07 0.01 -0.04 2.34 2.43 3k1aA1 GLU 244 H 0.06 0.42 -0.14 -0.55 8.60 8.38 3k1aA1 GLU 244 HA 0.03 0.05 0.60 -0.75 4.29 4.21 3k1aA1 GLU 244 HB2 0.11 0.05 0.23 -0.04 2.09 2.44 3k1aA1 GLU 244 HB3 0.09 -0.04 0.00 -0.04 1.99 2.01 3k1aA1 GLU 244 HG2 0.07 -0.03 0.07 -0.04 2.34 2.41 3k1aA1 GLU 244 HG3 0.09 0.07 0.10 -0.04 2.34 2.56 3k1aA1 MET 245 H 0.02 0.35 -0.36 -0.55 8.47 7.93 3k1aA1 MET 245 HA -0.01 0.06 0.31 -0.75 4.52 4.13 3k1aA1 MET 245 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 3k1aA1 MET 245 HB3 -0.04 0.11 0.10 -0.04 2.03 2.17 3k1aA1 MET 245 HG2 -0.07 -0.01 0.05 -0.04 2.63 2.56 3k1aA1 MET 245 HG3 -0.01 -0.05 -0.01 -0.04 2.56 2.45 3k1aA1 MET 245 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.98 3k1aA1 GLY 246 H -0.06 0.27 -0.73 -0.55 8.43 7.37 3k1aA1 GLY 246 HA2 -0.13 0.03 0.23 -0.51 4.01 3.63 3k1aA1 GLY 246 HA3 -0.24 0.06 0.67 -0.51 4.01 3.98 3k1aA1 LEU 247 H -0.13 0.32 -0.04 -0.55 8.37 7.97 3k1aA1 LEU 247 HA -0.14 0.14 0.56 -0.75 4.35 4.16 3k1aA1 LEU 247 HB2 -0.09 -0.03 -0.17 -0.04 1.64 1.30 3k1aA1 LEU 247 HB3 -0.11 0.00 -0.07 -0.04 1.64 1.42 3k1aA1 LEU 247 HG -0.25 0.02 -0.13 -0.04 1.64 1.24 3k1aA1 LEU 247 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 3k1aA1 LEU 247 HD23 -0.87 0.02 -0.13 -0.04 0.89 -0.14 3k1aA1 ARG 248 H 0.02 0.76 0.20 -0.55 8.46 8.89 3k1aA1 ARG 248 HA 0.04 0.14 0.82 -0.75 4.34 4.58 3k1aA1 ARG 248 HB2 0.07 0.06 -0.09 -0.04 1.90 1.89 3k1aA1 ARG 248 HB3 0.10 -0.07 0.05 -0.04 1.80 1.84 3k1aA1 ARG 248 HG2 0.11 -0.03 -0.28 -0.04 1.67 1.42 3k1aA1 ARG 248 HG3 0.07 0.02 -0.07 -0.04 1.67 1.65 3k1aA1 ARG 248 HD2 0.08 0.01 -0.07 -0.04 3.22 3.19 3k1aA1 ARG 248 HD3 0.06 0.01 -0.06 -0.04 3.22 3.19 3k1aA1 CYS 249 H 0.05 0.19 -0.06 -0.55 8.50 8.12 3k1aA1 CYS 249 HA 0.05 0.11 0.54 -0.75 4.58 4.53 3k1aA1 CYS 249 HB2 0.07 0.02 0.10 -0.04 2.97 3.11 3k1aA1 CYS 249 HB3 0.06 -0.02 -0.05 -0.04 2.97 2.92 3k1aA1 VAL 250 H 0.08 0.66 0.46 -0.55 8.24 8.88 3k1aA1 VAL 250 HA 0.10 0.07 0.46 -0.75 4.13 4.01 3k1aA1 VAL 250 HB 0.05 0.06 0.11 -0.04 2.12 2.30 3k1aA1 VAL 250 HG13 -0.12 0.01 -0.17 -0.04 0.97 0.65 3k1aA1 VAL 250 HG23 0.21 0.03 0.01 -0.04 0.95 1.15 3k1aA1 ALA 251 H 0.09 0.16 0.06 -0.55 8.40 8.17 3k1aA1 ALA 251 HA 0.10 0.12 0.79 -0.75 4.34 4.60 3k1aA1 ALA 251 HB3 0.26 0.05 -0.19 -0.04 1.41 1.50 3k1aA1 GLN 252 H 0.10 0.23 0.06 -0.55 8.47 8.31 3k1aA1 GLN 252 HA 0.13 0.16 0.87 -0.75 4.36 4.76 3k1aA1 GLN 252 HB2 0.08 0.04 0.02 -0.04 2.15 2.26 3k1aA1 GLN 252 HB3 0.03 0.12 -0.08 -0.04 2.02 2.05 3k1aA1 GLN 252 HG2 0.06 -0.08 0.02 -0.04 2.40 2.35 3k1aA1 GLN 252 HG3 0.11 0.02 -0.22 -0.04 2.39 2.25 3k1aA1 GLN 252 HE21 0.00 -0.13 -0.18 -0.04 6.97 6.62 3k1aA1 GLN 252 HE22 -0.02 0.24 -0.09 -0.04 7.69 7.78 3k1aA1 TRP 253 H 0.25 0.72 0.23 -0.55 7.97 8.62 3k1aA1 TRP 253 HA -0.15 0.22 0.84 -0.75 4.62 4.77 3k1aA1 TRP 253 HB2 -0.17 -0.16 0.35 -0.04 3.23 3.20 3k1aA1 TRP 253 HB3 -0.20 -0.01 0.04 -0.04 3.23 3.02 3k1aA1 TRP 253 HD1 -0.08 -0.10 -0.48 -0.04 7.22 6.52 3k1aA1 TRP 253 HE1 -0.07 0.12 -0.14 -0.04 10.20 10.07 3k1aA1 TRP 253 HE3 -0.17 -0.08 -0.04 -0.04 7.59 7.26 3k1aA1 TRP 253 HZ2 -0.06 0.21 0.01 -0.04 7.44 7.56 3k1aA1 TRP 253 HZ3 -0.12 -0.05 -0.04 -0.04 7.13 6.88 3k1aA1 TRP 253 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.08 3k1aA1 SER 254 H -0.43 -0.01 -0.00 -0.55 8.46 7.47 3k1aA1 SER 254 HA -0.14 0.26 0.44 -0.75 4.49 4.29 3k1aA1 SER 254 HB2 -0.13 0.02 0.08 -0.04 3.95 3.88 3k1aA1 SER 254 HB3 -0.22 -0.04 0.09 -0.04 3.93 3.73 3k1aA1 GLY 255 H -0.18 0.19 0.03 -0.55 8.43 7.93 3k1aA1 GLY 255 HA2 -0.00 0.14 0.37 -0.51 4.01 4.01 3k1aA1 GLY 255 HA3 -0.10 -0.21 -0.02 -0.51 4.01 3.17 3k1aA1 ASP 256 H 0.06 0.28 0.16 -0.55 8.40 8.35 3k1aA1 ASP 256 HA 0.23 0.00 0.44 -0.75 4.63 4.55 3k1aA1 ASP 256 HB2 0.12 0.08 0.05 -0.04 2.71 2.92 3k1aA1 ASP 256 HB3 0.25 0.07 0.10 -0.04 2.70 3.08 3k1aA1 GLY 257 H 0.02 0.47 -0.24 -0.55 8.43 8.13 3k1aA1 GLY 257 HA2 0.00 0.01 0.44 -0.51 4.01 3.96 3k1aA1 GLY 257 HA3 -0.08 0.10 0.25 -0.51 4.01 3.77 3k1aA1 SER 258 H -0.02 0.14 0.27 -0.55 8.46 8.30 3k1aA1 SER 258 HA 0.00 0.09 0.93 -0.75 4.49 4.76 3k1aA1 SER 258 HB2 0.01 -0.02 0.21 -0.04 3.95 4.12 3k1aA1 SER 258 HB3 0.03 0.16 0.14 -0.04 3.93 4.21 3k1aA1 ILE 259 H -0.01 0.21 0.14 -0.55 8.25 8.05 3k1aA1 ILE 259 HA -0.10 0.11 0.51 -0.75 4.18 3.94 3k1aA1 ILE 259 HB 0.03 0.00 0.01 -0.04 1.89 1.88 3k1aA1 ILE 259 HG12 0.01 0.02 -0.13 -0.04 1.49 1.34 3k1aA1 ILE 259 HG13 0.01 -0.07 0.03 -0.04 1.21 1.15 3k1aA1 ILE 259 HG23 0.02 0.07 0.05 -0.04 0.93 1.02 3k1aA1 ILE 259 HD13 0.06 0.07 0.00 -0.04 0.88 0.96 3k1aA1 SER 260 H -0.01 0.10 -0.01 -0.55 8.46 7.99 3k1aA1 SER 260 HA -0.02 0.15 0.44 -0.75 4.49 4.30 3k1aA1 SER 260 HB2 -0.00 0.09 0.02 -0.04 3.95 4.01 3k1aA1 SER 260 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 3k1aA1 GLU 261 H -0.04 -0.02 -0.31 -0.55 8.60 7.69 3k1aA1 GLU 261 HA -0.03 0.20 0.45 -0.75 4.29 4.15 3k1aA1 GLU 261 HB2 -0.07 0.04 0.18 -0.04 2.09 2.19 3k1aA1 GLU 261 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.86 3k1aA1 GLU 261 HG2 0.03 0.39 0.22 -0.04 2.34 2.94 3k1aA1 GLU 261 HG3 0.01 -0.05 0.11 -0.04 2.34 2.37 3k1aA1 ILE 262 H -0.20 0.29 -0.26 -0.55 8.25 7.52 3k1aA1 ILE 262 HA -0.31 0.00 0.44 -0.75 4.18 3.55 3k1aA1 ILE 262 HB -0.32 0.15 0.14 -0.04 1.89 1.82 3k1aA1 ILE 262 HG12 -1.73 -0.08 -0.02 -0.04 1.49 -0.38 3k1aA1 ILE 262 HG13 -0.59 0.13 0.06 -0.04 1.21 0.77 3k1aA1 ILE 262 HG23 -0.69 -0.01 -0.16 -0.04 0.93 0.02 3k1aA1 ILE 262 HD13 -0.66 -0.02 -0.05 -0.04 0.88 0.11 3k1aA1 GLU 263 H -0.08 0.53 -0.08 -0.55 8.60 8.42 3k1aA1 GLU 263 HA 0.00 0.08 0.43 -0.75 4.29 4.05 3k1aA1 GLU 263 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 3k1aA1 GLU 263 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 3k1aA1 GLU 263 HG2 0.02 0.13 0.03 -0.04 2.34 2.49 3k1aA1 GLU 263 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 3k1aA1 LEU 264 H -0.07 0.26 -0.53 -0.55 8.37 7.48 3k1aA1 LEU 264 HA -0.22 0.11 0.56 -0.75 4.35 4.04 3k1aA1 LEU 264 HB2 -0.15 0.07 0.12 -0.04 1.64 1.64 3k1aA1 LEU 264 HB3 -0.37 -0.06 -0.09 -0.04 1.64 1.08 3k1aA1 LEU 264 HG -0.98 -0.03 -0.02 -0.04 1.64 0.57 3k1aA1 LEU 264 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.67 3k1aA1 LEU 264 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 3k1aA1 THR 265 H 0.06 0.32 -0.38 -0.55 8.28 7.74 3k1aA1 THR 265 HA 0.03 -0.07 0.13 -0.75 4.39 3.73 3k1aA1 THR 265 HB 0.36 0.13 0.06 -0.04 4.32 4.82 3k1aA1 THR 265 HG23 -0.14 -0.05 -0.16 -0.04 1.22 0.83 3k1aA1 PRO 266 HA -0.32 0.03 0.41 -0.51 4.44 4.05 3k1aA1 PRO 266 HB2 -0.57 0.11 -0.11 -0.04 2.28 1.67 3k1aA1 PRO 266 HB3 -2.01 -0.03 0.06 -0.04 2.02 -0.00 3k1aA1 PRO 266 HG2 -0.23 0.19 0.02 -0.04 2.03 1.98 3k1aA1 PRO 266 HG3 -0.25 -0.11 -0.00 -0.04 2.03 1.63 3k1aA1 PRO 266 HD2 -0.11 0.28 -0.46 -0.04 3.68 3.35 3k1aA1 PRO 266 HD3 0.04 0.10 -0.01 -0.04 3.65 3.74 3k1aA1 LYS 267 H -0.14 0.49 -0.52 -0.55 8.42 7.70 3k1aA1 LYS 267 HA -0.01 0.16 0.70 -0.75 4.32 4.41 3k1aA1 LYS 267 HB2 -0.17 0.01 -0.01 -0.04 1.87 1.66 3k1aA1 LYS 267 HB3 0.18 -0.07 0.08 -0.04 1.79 1.94 3k1aA1 LYS 267 HG2 -0.16 0.06 -0.01 -0.04 1.46 1.30 3k1aA1 LYS 267 HG3 -0.12 -0.14 0.01 -0.04 1.46 1.17 3k1aA1 LYS 267 HD2 0.08 -0.03 0.02 -0.04 1.69 1.72 3k1aA1 LYS 267 HD3 -0.03 0.04 -0.19 -0.04 1.68 1.45 3k1aA1 LYS 267 HE2 -0.05 -0.07 -0.05 -0.04 2.99 2.78 3k1aA1 LYS 267 HE3 0.03 -0.08 0.06 -0.04 2.99 2.96 3k1aA1 VAL 268 H -0.04 0.44 -0.20 -0.55 8.24 7.90 3k1aA1 VAL 268 HA 0.09 0.00 0.30 -0.75 4.13 3.77 3k1aA1 VAL 268 HB 0.06 -0.14 -0.27 -0.04 2.12 1.73 3k1aA1 VAL 268 HG13 0.02 0.00 -0.12 -0.04 0.97 0.82 3k1aA1 VAL 268 HG23 -0.01 0.06 -0.30 -0.04 0.95 0.65 3k1aA1 LYS 269 H 0.10 0.34 0.10 -0.55 8.42 8.41 3k1aA1 LYS 269 HA 0.03 0.21 0.75 -0.75 4.32 4.56 3k1aA1 LYS 269 HB2 0.18 0.13 0.13 -0.04 1.87 2.27 3k1aA1 LYS 269 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 3k1aA1 LYS 269 HG2 0.08 -0.06 0.02 -0.04 1.46 1.46 3k1aA1 LYS 269 HG3 0.09 -0.01 0.04 -0.04 1.46 1.53 3k1aA1 LYS 269 HD2 0.00 -0.03 0.05 -0.04 1.69 1.68 3k1aA1 LYS 269 HD3 0.03 0.12 -0.06 -0.04 1.68 1.72 3k1aA1 LYS 269 HE2 -0.01 -0.13 -0.08 -0.04 2.99 2.73 3k1aA1 LYS 269 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 3k1aA1 LEU 270 H 0.08 0.12 0.12 -0.55 8.37 8.15 3k1aA1 LEU 270 HA 0.02 0.35 0.73 -0.75 4.35 4.69 3k1aA1 LEU 270 HB2 -0.07 0.15 -0.22 -0.04 1.64 1.45 3k1aA1 LEU 270 HB3 0.18 -0.09 -0.01 -0.04 1.64 1.68 3k1aA1 LEU 270 HG 0.05 -0.12 -0.41 -0.04 1.64 1.11 3k1aA1 LEU 270 HD13 -0.04 0.06 -0.17 -0.04 0.93 0.74 3k1aA1 LEU 270 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3k1aA1 ASN 271 H 0.07 0.77 0.25 -0.55 8.53 9.07 3k1aA1 ASN 271 HA -0.04 0.05 0.91 -0.75 4.76 4.93 3k1aA1 ASN 271 HB2 0.11 0.13 0.07 -0.04 2.88 3.14 3k1aA1 ASN 271 HB3 -0.07 -0.13 -0.10 -0.04 2.79 2.44 3k1aA1 ASN 271 HD21 -0.14 0.04 -0.19 -0.04 7.03 6.69 3k1aA1 ASN 271 HD22 -0.04 0.09 -0.18 -0.04 7.74 7.56 3k1aA1 LEU 272 H -0.02 0.76 0.33 -0.55 8.37 8.89 3k1aA1 LEU 272 HA 0.08 0.23 0.76 -0.75 4.35 4.66 3k1aA1 LEU 272 HB2 -0.11 -0.07 0.19 -0.04 1.64 1.61 3k1aA1 LEU 272 HB3 -0.43 -0.04 -0.05 -0.04 1.64 1.08 3k1aA1 LEU 272 HG -0.04 0.04 -0.10 -0.04 1.64 1.50 3k1aA1 LEU 272 HD13 -0.24 -0.02 -0.14 -0.04 0.93 0.49 3k1aA1 LEU 272 HD23 -0.04 0.03 -0.21 -0.04 0.89 0.64 3k1aA1 VAL 273 H 0.25 0.73 0.22 -0.55 8.24 8.89 3k1aA1 VAL 273 HA 0.03 0.17 0.71 -0.75 4.13 4.29 3k1aA1 VAL 273 HB 0.25 -0.00 -0.11 -0.04 2.12 2.21 3k1aA1 VAL 273 HG13 -0.09 -0.04 -0.49 -0.04 0.97 0.32 3k1aA1 VAL 273 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.70 3k1aA1 HIS 274 H 0.04 0.62 0.20 -0.55 8.41 8.73 3k1aA1 HIS 274 HA -0.59 0.24 0.84 -0.75 4.63 4.37 3k1aA1 HIS 274 HB2 -0.34 0.02 -0.07 -0.04 3.26 2.84 3k1aA1 HIS 274 HB3 -0.17 0.07 0.05 -0.04 3.20 3.11 3k1aA1 HIS 274 HD2 -1.70 0.09 -0.26 -0.04 6.97 5.05 3k1aA1 HIS 274 HE1 -0.55 -0.02 -0.06 -0.04 7.75 7.07 3k1aA1 CYS 275 H -0.01 0.38 0.23 -0.55 8.50 8.55 3k1aA1 CYS 275 HA -0.17 0.05 0.76 -0.75 4.58 4.47 3k1aA1 CYS 275 HB2 0.10 0.09 0.19 -0.04 2.97 3.30 3k1aA1 CYS 275 HB3 0.06 0.02 0.26 -0.04 2.97 3.27 3k1aA1 TYR 276 H -0.07 0.32 0.13 -0.55 8.29 8.12 3k1aA1 TYR 276 HA -0.22 0.14 0.29 -0.75 4.56 4.02 3k1aA1 TYR 276 HB2 -0.09 0.16 0.04 -0.04 3.06 3.12 3k1aA1 TYR 276 HB3 -0.17 -0.05 0.15 -0.04 2.98 2.87 3k1aA1 TYR 276 HD2 -0.07 -0.01 -0.10 -0.04 7.15 6.93 3k1aA1 TYR 276 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.73 3k1aA1 ARG 277 H -0.05 0.12 -0.05 -0.55 8.46 7.94 3k1aA1 ARG 277 HA -0.33 0.09 0.26 -0.75 4.34 3.61 3k1aA1 ARG 277 HB2 -0.02 0.15 0.14 -0.04 1.90 2.13 3k1aA1 ARG 277 HB3 -0.01 -0.12 0.01 -0.04 1.80 1.64 3k1aA1 ARG 277 HG2 0.27 -0.08 -0.05 -0.04 1.67 1.76 3k1aA1 ARG 277 HG3 0.26 -0.01 -0.25 -0.04 1.67 1.63 3k1aA1 ARG 277 HD2 0.24 0.09 -0.02 -0.04 3.22 3.49 3k1aA1 ARG 277 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 3k1aA1 SER 278 H -0.20 0.06 -0.35 -0.55 8.46 7.42 3k1aA1 SER 278 HA -0.27 0.10 0.38 -0.75 4.49 3.95 3k1aA1 SER 278 HB2 -0.57 0.06 0.03 -0.04 3.95 3.44 3k1aA1 SER 278 HB3 -0.63 -0.11 -0.01 -0.04 3.93 3.14 3k1aA1 MET 279 H -0.37 0.30 -0.35 -0.55 8.47 7.51 3k1aA1 MET 279 HA -0.18 0.15 0.87 -0.75 4.52 4.60 3k1aA1 MET 279 HB2 -0.21 0.25 -0.09 -0.04 2.15 2.05 3k1aA1 MET 279 HB3 -0.26 -0.01 0.01 -0.04 2.03 1.72 3k1aA1 MET 279 HG2 0.00 -0.09 -0.52 -0.04 2.63 1.98 3k1aA1 MET 279 HG3 -0.07 -0.09 -0.10 -0.04 2.56 2.26 3k1aA1 MET 279 HE3 0.17 0.01 -0.15 -0.04 2.10 2.09 3k1aA1 ASN 280 H -0.87 0.43 0.03 -0.55 8.53 7.57 3k1aA1 ASN 280 HA -0.89 0.11 0.46 -0.75 4.76 3.69 3k1aA1 ASN 280 HB2 -0.90 0.03 0.05 -0.04 2.88 2.02 3k1aA1 ASN 280 HB3 -1.57 0.07 0.09 -0.04 2.79 1.34 3k1aA1 ASN 280 HD21 -1.37 -0.03 0.01 -0.04 7.03 5.60 3k1aA1 ASN 280 HD22 -1.20 0.35 0.09 -0.04 7.74 6.94 3k1aA1 TYR 281 H -0.87 0.08 -0.32 -0.55 8.29 6.63 3k1aA1 TYR 281 HA -0.26 0.14 0.32 -0.75 4.56 4.01 3k1aA1 TYR 281 HB2 -0.19 -0.01 0.00 -0.04 3.06 2.83 3k1aA1 TYR 281 HB3 -0.26 0.07 -0.01 -0.04 2.98 2.74 3k1aA1 TYR 281 HD2 -0.36 0.07 -0.09 -0.04 7.15 6.73 3k1aA1 TYR 281 HE2 -0.21 -0.01 -0.06 -0.04 6.85 6.53 3k1aA1 ILE 282 H -0.07 0.09 -0.13 -0.55 8.25 7.59 3k1aA1 ILE 282 HA 0.03 0.12 0.42 -0.75 4.18 3.99 3k1aA1 ILE 282 HB 0.07 -0.05 0.08 -0.04 1.89 1.96 3k1aA1 ILE 282 HG12 0.35 0.01 -0.03 -0.04 1.49 1.78 3k1aA1 ILE 282 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 3k1aA1 ILE 282 HG23 -0.24 0.02 -0.10 -0.04 0.93 0.57 3k1aA1 ILE 282 HD13 0.10 0.05 0.01 -0.04 0.88 1.00 3k1aA1 SER 283 H -0.44 0.23 -0.41 -0.55 8.46 7.29 3k1aA1 SER 283 HA -0.41 0.11 0.41 -0.75 4.49 3.85 3k1aA1 SER 283 HB2 -1.11 0.01 0.06 -0.04 3.95 2.87 3k1aA1 SER 283 HB3 -1.44 0.03 -0.10 -0.04 3.93 2.38 3k1aA1 ARG 284 H -0.46 0.43 -0.17 -0.55 8.46 7.70 3k1aA1 ARG 284 HA 0.11 0.09 0.50 -0.75 4.34 4.29 3k1aA1 ARG 284 HB2 -0.09 0.08 0.17 -0.04 1.90 2.02 3k1aA1 ARG 284 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.79 3k1aA1 ARG 284 HG2 0.39 0.01 0.03 -0.04 1.67 2.06 3k1aA1 ARG 284 HG3 -0.26 0.06 0.07 -0.04 1.67 1.50 3k1aA1 ARG 284 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 3k1aA1 ARG 284 HD3 0.11 0.01 -0.01 -0.04 3.22 3.29 3k1aA1 HIS 285 H 0.04 0.37 -0.22 -0.55 8.41 8.05 3k1aA1 HIS 285 HA 0.00 0.03 0.47 -0.75 4.63 4.38 3k1aA1 HIS 285 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 3k1aA1 HIS 285 HB3 -0.01 0.06 0.16 -0.04 3.20 3.37 3k1aA1 HIS 285 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 3k1aA1 HIS 285 HE1 0.16 0.06 -0.09 -0.04 7.75 7.83 3k1aA1 MET 286 H 0.01 0.44 -0.25 -0.55 8.47 8.12 3k1aA1 MET 286 HA 0.03 -0.00 0.37 -0.75 4.52 4.16 3k1aA1 MET 286 HB2 -0.03 0.08 0.08 -0.04 2.15 2.24 3k1aA1 MET 286 HB3 0.08 0.05 -0.05 -0.04 2.03 2.07 3k1aA1 MET 286 HG2 0.33 0.01 -0.03 -0.04 2.63 2.90 3k1aA1 MET 286 HG3 0.19 0.02 0.01 -0.04 2.56 2.75 3k1aA1 MET 286 HE3 -0.58 -0.00 -0.20 -0.04 2.10 1.27 3k1aA1 GLU 287 H 0.06 0.27 -0.37 -0.55 8.60 8.02 3k1aA1 GLU 287 HA 0.09 0.11 0.48 -0.75 4.29 4.21 3k1aA1 GLU 287 HB2 0.37 0.10 0.07 -0.04 2.09 2.58 3k1aA1 GLU 287 HB3 0.23 0.01 0.11 -0.04 1.99 2.31 3k1aA1 GLU 287 HG2 0.09 -0.04 -0.22 -0.04 2.34 2.13 3k1aA1 GLU 287 HG3 0.06 0.02 -0.15 -0.04 2.34 2.23 3k1aA1 GLU 288 H -0.02 0.38 -0.15 -0.55 8.60 8.26 3k1aA1 GLU 288 HA -0.02 0.04 0.44 -0.75 4.29 3.99 3k1aA1 GLU 288 HB2 -0.09 0.06 0.24 -0.04 2.09 2.27 3k1aA1 GLU 288 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 3k1aA1 GLU 288 HG2 0.04 0.16 0.07 -0.04 2.34 2.56 3k1aA1 GLU 288 HG3 0.03 -0.10 0.01 -0.04 2.34 2.24 3k1aA1 LYS 289 H -0.34 0.64 0.08 -0.55 8.42 8.24 3k1aA1 LYS 289 HA -0.27 0.04 0.38 -0.75 4.32 3.72 3k1aA1 LYS 289 HB2 -0.63 -0.07 0.08 -0.04 1.87 1.22 3k1aA1 LYS 289 HB3 -1.02 -0.01 0.07 -0.04 1.79 0.79 3k1aA1 LYS 289 HG2 -1.09 0.07 -0.16 -0.04 1.46 0.24 3k1aA1 LYS 289 HG3 -0.37 -0.02 0.02 -0.04 1.46 1.05 3k1aA1 LYS 289 HD2 -0.10 -0.06 -0.03 -0.04 1.69 1.46 3k1aA1 LYS 289 HD3 -0.44 -0.00 -0.06 -0.04 1.68 1.13 3k1aA1 LYS 289 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.80 3k1aA1 LYS 289 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3k1aA1 TYR 290 H -0.14 0.25 -0.07 -0.55 8.29 7.78 3k1aA1 TYR 290 HA -0.03 0.16 0.66 -0.75 4.56 4.60 3k1aA1 TYR 290 HB2 -0.03 0.06 0.13 -0.04 3.06 3.18 3k1aA1 TYR 290 HB3 -0.01 0.14 0.15 -0.04 2.98 3.22 3k1aA1 TYR 290 HD2 -0.03 0.01 0.02 -0.04 7.15 7.11 3k1aA1 TYR 290 HE2 0.07 -0.05 -0.06 -0.04 6.85 6.78 3k1aA1 GLY 291 H 0.01 0.15 -0.33 -0.55 8.43 7.72 3k1aA1 GLY 291 HA2 0.02 0.16 0.32 -0.51 4.01 4.00 3k1aA1 GLY 291 HA3 0.03 0.02 0.45 -0.51 4.01 4.00 3k1aA1 ILE 292 H 0.09 0.24 -0.21 -0.55 8.25 7.83 3k1aA1 ILE 292 HA 0.04 0.24 0.44 -0.75 4.18 4.15 3k1aA1 ILE 292 HB 0.07 -0.18 -0.17 -0.04 1.89 1.57 3k1aA1 ILE 292 HG12 0.03 0.23 -0.15 -0.04 1.49 1.57 3k1aA1 ILE 292 HG13 0.11 -0.04 -0.22 -0.04 1.21 1.03 3k1aA1 ILE 292 HG23 0.03 0.02 -0.45 -0.04 0.93 0.49 3k1aA1 ILE 292 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 3k1aA1 PRO 293 HA 0.00 0.01 0.56 -0.51 4.44 4.50 3k1aA1 PRO 293 HB2 -0.10 -0.03 0.00 -0.04 2.28 2.11 3k1aA1 PRO 293 HB3 -0.09 0.01 0.13 -0.04 2.02 2.03 3k1aA1 PRO 293 HG2 -0.06 0.02 0.20 -0.04 2.03 2.15 3k1aA1 PRO 293 HG3 -0.08 0.03 0.16 -0.04 2.03 2.09 3k1aA1 PRO 293 HD2 -0.01 0.31 0.32 -0.04 3.68 4.26 3k1aA1 PRO 293 HD3 -0.01 0.33 0.35 -0.04 3.65 4.28 3k1aA1 TRP 294 H -0.31 0.20 0.22 -0.55 7.97 7.53 3k1aA1 TRP 294 HA -0.05 0.23 0.92 -0.75 4.62 4.96 3k1aA1 TRP 294 HB2 -0.06 -0.06 0.01 -0.04 3.23 3.07 3k1aA1 TRP 294 HB3 -0.08 0.06 -0.09 -0.04 3.23 3.08 3k1aA1 TRP 294 HD1 -0.04 0.22 -0.05 -0.04 7.22 7.30 3k1aA1 TRP 294 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 3k1aA1 TRP 294 HE3 -0.00 0.02 -0.38 -0.04 7.59 7.19 3k1aA1 TRP 294 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.39 3k1aA1 TRP 294 HZ3 0.11 -0.07 -0.11 -0.04 7.13 7.02 3k1aA1 TRP 294 HH2 0.17 -0.04 -0.04 -0.04 7.19 7.23 3k1aA1 MET 295 H 0.22 0.58 0.32 -0.55 8.47 9.05 3k1aA1 MET 295 HA -0.11 0.09 0.84 -0.75 4.52 4.59 3k1aA1 MET 295 HB2 -0.03 0.05 0.04 -0.04 2.15 2.17 3k1aA1 MET 295 HB3 -0.07 0.07 -0.21 -0.04 2.03 1.78 3k1aA1 MET 295 HG2 0.04 0.00 -0.06 -0.04 2.63 2.57 3k1aA1 MET 295 HG3 0.08 -0.06 -0.24 -0.04 2.56 2.29 3k1aA1 MET 295 HE3 0.02 0.01 -0.17 -0.04 2.10 1.92 3k1aA1 GLU 296 H 0.08 0.13 0.16 -0.55 8.60 8.42 3k1aA1 GLU 296 HA 0.22 0.25 0.77 -0.75 4.29 4.77 3k1aA1 GLU 296 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 3k1aA1 GLU 296 HB3 0.09 0.05 0.06 -0.04 1.99 2.14 3k1aA1 GLU 296 HG2 0.25 -0.06 -0.02 -0.04 2.34 2.47 3k1aA1 GLU 296 HG3 0.38 -0.02 0.00 -0.04 2.34 2.67 3k1aA1 TYR 297 H 0.06 0.57 0.36 -0.55 8.29 8.74 3k1aA1 TYR 297 HA 0.01 0.18 0.52 -0.75 4.56 4.52 3k1aA1 TYR 297 HB2 -0.00 -0.07 0.08 -0.04 3.06 3.03 3k1aA1 TYR 297 HB3 -0.01 0.13 -0.20 -0.04 2.98 2.85 3k1aA1 TYR 297 HD2 -0.22 0.07 -0.32 -0.04 7.15 6.64 3k1aA1 TYR 297 HE2 -0.84 0.02 -0.41 -0.04 6.85 5.58 3k1aA1 ASN 298 H 0.20 0.32 0.09 -0.55 8.53 8.59 3k1aA1 ASN 298 HA -0.23 0.03 0.77 -0.75 4.76 4.58 3k1aA1 ASN 298 HB2 -0.58 0.09 -0.17 -0.04 2.88 2.18 3k1aA1 ASN 298 HB3 -0.18 0.07 0.06 -0.04 2.79 2.70 3k1aA1 ASN 298 HD21 -0.28 0.36 0.18 -0.04 7.03 7.24 3k1aA1 ASN 298 HD22 -0.44 0.03 0.01 -0.04 7.74 7.30 3k1aA1 PHE 299 H 0.23 0.13 0.04 -0.55 8.34 8.18 3k1aA1 PHE 299 HA -0.22 0.27 0.72 -0.75 4.62 4.64 3k1aA1 PHE 299 HB2 -0.44 -0.01 0.03 -0.04 3.15 2.69 3k1aA1 PHE 299 HB3 -0.40 -0.20 0.23 -0.04 3.06 2.66 3k1aA1 PHE 299 HD2 -0.04 0.05 -0.24 -0.04 7.28 7.01 3k1aA1 PHE 299 HE2 -0.08 0.09 -0.01 -0.04 7.38 7.33 3k1aA1 PHE 299 HZ -0.15 0.07 -0.08 -0.04 7.32 7.12 3k1aA1 PHE 300 H -0.01 0.17 -0.23 -0.55 8.34 7.72 3k1aA1 PHE 300 HA -0.18 0.20 0.86 -0.75 4.62 4.75 3k1aA1 PHE 300 HB2 -0.19 0.17 0.18 -0.04 3.15 3.27 3k1aA1 PHE 300 HB3 -0.28 -0.01 0.06 -0.04 3.06 2.80 3k1aA1 PHE 300 HD2 -0.13 0.10 -0.08 -0.04 7.28 7.12 3k1aA1 PHE 300 HE2 0.24 -0.02 -0.10 -0.04 7.38 7.45 3k1aA1 PHE 300 HZ 0.72 -0.04 -0.06 -0.04 7.32 7.90 3k1aA1 GLY 301 H -0.21 0.27 0.09 -0.55 8.43 8.04 3k1aA1 GLY 301 HA2 -0.56 0.14 0.37 -0.51 4.01 3.45 3k1aA1 GLY 301 HA3 -0.42 0.12 0.56 -0.51 4.01 3.76 3k1aA1 PRO 302 HA -0.60 0.04 0.36 -0.51 4.44 3.73 3k1aA1 PRO 302 HB2 -1.95 0.10 -0.03 -0.04 2.28 0.37 3k1aA1 PRO 302 HB3 -1.33 0.04 0.09 -0.04 2.02 0.77 3k1aA1 PRO 302 HG2 -0.92 0.02 0.13 -0.04 2.03 1.23 3k1aA1 PRO 302 HG3 -0.88 0.16 0.08 -0.04 2.03 1.35 3k1aA1 PRO 302 HD2 -1.17 0.17 0.22 -0.04 3.68 2.86 3k1aA1 PRO 302 HD3 -2.08 0.16 0.19 -0.04 3.65 1.87 3k1aA1 THR 303 H -0.56 0.21 -0.05 -0.55 8.28 7.33 3k1aA1 THR 303 HA -0.31 0.10 0.35 -0.75 4.39 3.77 3k1aA1 THR 303 HB -0.23 -0.04 0.02 -0.04 4.32 4.03 3k1aA1 THR 303 HG23 -0.12 0.02 -0.13 -0.04 1.22 0.95 3k1aA1 LYS 304 H -0.27 0.13 -0.37 -0.55 8.42 7.36 3k1aA1 LYS 304 HA -0.13 0.10 0.45 -0.75 4.32 3.99 3k1aA1 LYS 304 HB2 -0.17 0.16 -0.13 -0.04 1.87 1.68 3k1aA1 LYS 304 HB3 -0.12 -0.02 -0.09 -0.04 1.79 1.51 3k1aA1 LYS 304 HG2 -0.15 -0.05 -0.04 -0.04 1.46 1.18 3k1aA1 LYS 304 HG3 -0.14 0.00 0.04 -0.04 1.46 1.32 3k1aA1 LYS 304 HD2 -0.14 -0.03 -0.00 -0.04 1.69 1.48 3k1aA1 LYS 304 HD3 -0.11 0.03 -0.05 -0.04 1.68 1.51 3k1aA1 LYS 304 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.86 3k1aA1 LYS 304 HE3 -0.11 -0.06 0.00 -0.04 2.99 2.78 3k1aA1 THR 305 H -0.38 0.47 -0.27 -0.55 8.28 7.56 3k1aA1 THR 305 HA -0.33 0.07 0.53 -0.75 4.39 3.92 3k1aA1 THR 305 HB -0.94 0.06 0.04 -0.04 4.32 3.43 3k1aA1 THR 305 HG23 -1.62 -0.04 -0.06 -0.04 1.22 -0.55 3k1aA1 ILE 306 H -0.29 0.75 -0.08 -0.55 8.25 8.08 3k1aA1 ILE 306 HA -0.02 0.00 0.41 -0.75 4.18 3.81 3k1aA1 ILE 306 HB -0.14 0.12 0.13 -0.04 1.89 1.96 3k1aA1 ILE 306 HG12 0.19 -0.03 0.01 -0.04 1.49 1.61 3k1aA1 ILE 306 HG13 0.05 -0.04 0.05 -0.04 1.21 1.24 3k1aA1 ILE 306 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 3k1aA1 ILE 306 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.65 3k1aA1 GLU 307 H -0.10 0.52 -0.11 -0.55 8.60 8.37 3k1aA1 GLU 307 HA -0.02 0.02 0.44 -0.75 4.29 3.98 3k1aA1 GLU 307 HB2 -0.06 0.09 0.16 -0.04 2.09 2.24 3k1aA1 GLU 307 HB3 -0.06 0.09 0.20 -0.04 1.99 2.18 3k1aA1 GLU 307 HG2 -0.01 -0.03 -0.20 -0.04 2.34 2.06 3k1aA1 GLU 307 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.29 3k1aA1 SER 308 H 0.01 0.52 -0.29 -0.55 8.46 8.15 3k1aA1 SER 308 HA 0.09 0.03 0.40 -0.75 4.49 4.26 3k1aA1 SER 308 HB2 0.36 0.12 0.21 -0.04 3.95 4.60 3k1aA1 SER 308 HB3 0.35 -0.12 -0.00 -0.04 3.93 4.12 3k1aA1 LEU 309 H 0.04 0.68 0.00 -0.55 8.37 8.55 3k1aA1 LEU 309 HA 0.10 -0.02 0.42 -0.75 4.35 4.09 3k1aA1 LEU 309 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 3k1aA1 LEU 309 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 3k1aA1 LEU 309 HG -0.13 0.07 0.05 -0.04 1.64 1.59 3k1aA1 LEU 309 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3k1aA1 LEU 309 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 3k1aA1 ARG 310 H 0.03 0.49 -0.29 -0.55 8.46 8.14 3k1aA1 ARG 310 HA 0.04 0.03 0.47 -0.75 4.34 4.12 3k1aA1 ARG 310 HB2 0.02 0.14 0.12 -0.04 1.90 2.14 3k1aA1 ARG 310 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.75 3k1aA1 ARG 310 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.57 3k1aA1 ARG 310 HG3 0.03 0.14 -0.00 -0.04 1.67 1.80 3k1aA1 ARG 310 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 3k1aA1 ARG 310 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 3k1aA1 ALA 311 H 0.04 0.43 -0.09 -0.55 8.40 8.23 3k1aA1 ALA 311 HA 0.02 0.05 0.49 -0.75 4.34 4.15 3k1aA1 ALA 311 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 3k1aA1 ILE 312 H 0.05 0.59 -0.12 -0.55 8.25 8.23 3k1aA1 ILE 312 HA 0.08 0.06 0.40 -0.75 4.18 3.96 3k1aA1 ILE 312 HB 0.04 0.07 0.10 -0.04 1.89 2.06 3k1aA1 ILE 312 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.26 3k1aA1 ILE 312 HG13 -0.01 0.07 -0.00 -0.04 1.21 1.23 3k1aA1 ILE 312 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.76 3k1aA1 ILE 312 HD13 -0.29 -0.05 -0.18 -0.04 0.88 0.33 3k1aA1 ALA 313 H 0.08 0.57 -0.13 -0.55 8.40 8.37 3k1aA1 ALA 313 HA 0.17 -0.00 0.32 -0.75 4.34 4.07 3k1aA1 ALA 313 HB3 0.05 -0.01 0.00 -0.04 1.41 1.42 3k1aA1 ALA 314 H 0.07 0.36 -0.51 -0.55 8.40 7.78 3k1aA1 ALA 314 HA 0.06 -0.02 0.31 -0.75 4.34 3.93 3k1aA1 ALA 314 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 3k1aA1 LYS 315 H 0.07 0.34 -0.48 -0.55 8.42 7.81 3k1aA1 LYS 315 HA -0.12 0.04 0.52 -0.75 4.32 4.01 3k1aA1 LYS 315 HB2 -0.28 0.11 0.02 -0.04 1.87 1.68 3k1aA1 LYS 315 HB3 -0.37 -0.04 0.07 -0.04 1.79 1.41 3k1aA1 LYS 315 HG2 -0.03 0.20 0.07 -0.04 1.46 1.66 3k1aA1 LYS 315 HG3 -0.07 -0.10 -0.02 -0.04 1.46 1.23 3k1aA1 LYS 315 HD2 -0.14 -0.00 0.00 -0.04 1.69 1.51 3k1aA1 LYS 315 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.51 3k1aA1 LYS 315 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 3k1aA1 LYS 315 HE3 -0.08 -0.06 -0.08 -0.04 2.99 2.73 3k1aA1 PHE 316 H 0.25 0.32 -0.45 -0.55 8.34 7.90 3k1aA1 PHE 316 HA 0.05 0.18 0.79 -0.75 4.62 4.90 3k1aA1 PHE 316 HB2 0.09 0.07 0.17 -0.04 3.15 3.44 3k1aA1 PHE 316 HB3 0.23 -0.16 0.19 -0.04 3.06 3.27 3k1aA1 PHE 316 HD2 0.09 0.10 -0.00 -0.04 7.28 7.43 3k1aA1 PHE 316 HE2 0.04 0.05 -0.04 -0.04 7.38 7.39 3k1aA1 PHE 316 HZ 0.04 -0.04 -0.17 -0.04 7.32 7.10 3k1aA1 ASP 317 H 0.34 0.03 0.18 -0.55 8.40 8.40 3k1aA1 ASP 317 HA 0.10 0.33 0.87 -0.75 4.63 5.18 3k1aA1 ASP 317 HB2 0.10 -0.09 0.18 -0.04 2.71 2.86 3k1aA1 ASP 317 HB3 0.14 0.15 -0.04 -0.04 2.70 2.91 3k1aA1 GLU 318 H 0.07 0.21 0.18 -0.55 8.60 8.50 3k1aA1 GLU 318 HA 0.04 0.12 0.34 -0.75 4.29 4.04 3k1aA1 GLU 318 HB2 0.04 -0.02 0.12 -0.04 2.09 2.18 3k1aA1 GLU 318 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 3k1aA1 GLU 318 HG2 0.04 -0.01 0.14 -0.04 2.34 2.47 3k1aA1 GLU 318 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 3k1aA1 SER 319 H 0.06 0.08 -0.19 -0.55 8.46 7.85 3k1aA1 SER 319 HA -0.01 0.08 0.39 -0.75 4.49 4.20 3k1aA1 SER 319 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 3k1aA1 SER 319 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 3k1aA1 ILE 320 H -0.00 0.10 -0.12 -0.55 8.25 7.68 3k1aA1 ILE 320 HA -0.15 0.25 0.66 -0.75 4.18 4.18 3k1aA1 ILE 320 HB 0.05 0.09 0.16 -0.04 1.89 2.15 3k1aA1 ILE 320 HG12 -0.15 -0.16 0.06 -0.04 1.49 1.20 3k1aA1 ILE 320 HG13 -0.23 0.04 0.01 -0.04 1.21 0.99 3k1aA1 ILE 320 HG23 -0.18 0.05 -0.05 -0.04 0.93 0.71 3k1aA1 ILE 320 HD13 -0.81 0.02 -0.07 -0.04 0.88 -0.02 3k1aA1 GLN 321 H 0.03 0.45 -0.11 -0.55 8.47 8.30 3k1aA1 GLN 321 HA 0.03 0.02 0.41 -0.75 4.36 4.07 3k1aA1 GLN 321 HB2 0.03 0.03 0.09 -0.04 2.15 2.27 3k1aA1 GLN 321 HB3 0.03 -0.05 -0.04 -0.04 2.02 1.91 3k1aA1 GLN 321 HG2 0.05 -0.07 -0.26 -0.04 2.40 2.09 3k1aA1 GLN 321 HG3 0.08 0.21 -0.19 -0.04 2.39 2.45 3k1aA1 GLN 321 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.86 3k1aA1 GLN 321 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 3k1aA1 LYS 322 H 0.00 0.46 -0.19 -0.55 8.42 8.13 3k1aA1 LYS 322 HA 0.01 0.04 0.61 -0.75 4.32 4.23 3k1aA1 LYS 322 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 3k1aA1 LYS 322 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 3k1aA1 LYS 322 HG2 0.01 0.15 0.06 -0.04 1.46 1.64 3k1aA1 LYS 322 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 3k1aA1 LYS 322 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3k1aA1 LYS 322 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3k1aA1 LYS 322 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 3k1aA1 LYS 322 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3k1aA1 LYS 323 H -0.03 0.48 -0.06 -0.55 8.42 8.25 3k1aA1 LYS 323 HA -0.01 -0.02 0.51 -0.75 4.32 4.04 3k1aA1 LYS 323 HB2 -0.07 0.24 0.24 -0.04 1.87 2.24 3k1aA1 LYS 323 HB3 -0.04 -0.01 0.04 -0.04 1.79 1.75 3k1aA1 LYS 323 HG2 -0.04 -0.10 0.06 -0.04 1.46 1.34 3k1aA1 LYS 323 HG3 -0.06 0.10 0.12 -0.04 1.46 1.58 3k1aA1 LYS 323 HD2 -0.14 0.08 -0.14 -0.04 1.69 1.44 3k1aA1 LYS 323 HD3 -0.07 0.10 -0.16 -0.04 1.68 1.50 3k1aA1 LYS 323 HE2 -0.09 -0.00 -0.02 -0.04 2.99 2.84 3k1aA1 LYS 323 HE3 -0.06 -0.06 -0.01 -0.04 2.99 2.83 3k1aA1 CYS 324 H -0.00 0.49 -0.30 -0.55 8.50 8.13 3k1aA1 CYS 324 HA 0.04 -0.00 0.52 -0.75 4.58 4.39 3k1aA1 CYS 324 HB2 0.02 0.11 0.13 -0.04 2.97 3.19 3k1aA1 CYS 324 HB3 0.03 0.24 0.16 -0.04 2.97 3.35 3k1aA1 GLU 325 H 0.02 0.43 -0.14 -0.55 8.60 8.37 3k1aA1 GLU 325 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 3k1aA1 GLU 325 HB2 0.02 0.16 0.16 -0.04 2.09 2.39 3k1aA1 GLU 325 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3k1aA1 GLU 325 HG2 0.02 0.25 0.14 -0.04 2.34 2.71 3k1aA1 GLU 325 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 3k1aA1 GLU 326 H 0.02 0.38 -0.35 -0.55 8.60 8.10 3k1aA1 GLU 326 HA 0.00 0.04 0.58 -0.75 4.29 4.15 3k1aA1 GLU 326 HB2 0.00 0.15 0.15 -0.04 2.09 2.36 3k1aA1 GLU 326 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 3k1aA1 GLU 326 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3k1aA1 GLU 326 HG3 -0.00 0.11 0.01 -0.04 2.34 2.42 3k1aA1 VAL 327 H 0.05 0.60 -0.09 -0.55 8.24 8.25 3k1aA1 VAL 327 HA 0.11 0.02 0.54 -0.75 4.13 4.05 3k1aA1 VAL 327 HB 0.12 0.17 0.22 -0.04 2.12 2.59 3k1aA1 VAL 327 HG13 0.32 -0.04 -0.10 -0.04 0.97 1.10 3k1aA1 VAL 327 HG23 0.10 0.07 -0.07 -0.04 0.95 1.01 3k1aA1 ILE 328 H 0.10 0.65 -0.07 -0.55 8.25 8.38 3k1aA1 ILE 328 HA 0.12 -0.05 0.38 -0.75 4.18 3.87 3k1aA1 ILE 328 HB 0.08 0.10 0.14 -0.04 1.89 2.16 3k1aA1 ILE 328 HG12 0.20 -0.11 0.01 -0.04 1.49 1.55 3k1aA1 ILE 328 HG13 0.13 0.12 0.04 -0.04 1.21 1.46 3k1aA1 ILE 328 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 3k1aA1 ILE 328 HD13 0.07 0.00 -0.07 -0.04 0.88 0.84 3k1aA1 ALA 329 H 0.03 0.57 -0.22 -0.55 8.40 8.24 3k1aA1 ALA 329 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 3k1aA1 ALA 329 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 3k1aA1 LYS 330 H -0.04 0.39 -0.40 -0.55 8.42 7.81 3k1aA1 LYS 330 HA -0.15 0.03 0.44 -0.75 4.32 3.88 3k1aA1 LYS 330 HB2 -0.14 0.06 0.14 -0.04 1.87 1.88 3k1aA1 LYS 330 HB3 -0.21 0.11 0.24 -0.04 1.79 1.89 3k1aA1 LYS 330 HG2 -0.77 -0.05 -0.29 -0.04 1.46 0.30 3k1aA1 LYS 330 HG3 -0.29 -0.03 0.03 -0.04 1.46 1.13 3k1aA1 LYS 330 HD2 -0.18 0.01 0.00 -0.04 1.69 1.49 3k1aA1 LYS 330 HD3 -0.34 -0.00 0.01 -0.04 1.68 1.31 3k1aA1 LYS 330 HE2 -0.70 -0.05 -0.05 -0.04 2.99 2.15 3k1aA1 LYS 330 HE3 -0.26 -0.00 -0.02 -0.04 2.99 2.66 3k1aA1 TYR 331 H -0.06 0.49 -0.04 -0.55 8.29 8.13 3k1aA1 TYR 331 HA -0.15 0.08 0.60 -0.75 4.56 4.33 3k1aA1 TYR 331 HB2 -0.99 0.12 0.09 -0.04 3.06 2.25 3k1aA1 TYR 331 HB3 -0.69 -0.16 0.12 -0.04 2.98 2.20 3k1aA1 TYR 331 HD2 -0.02 0.16 0.04 -0.04 7.15 7.29 3k1aA1 TYR 331 HE2 0.09 0.02 -0.00 -0.04 6.85 6.91 3k1aA1 LYS 332 H -0.10 0.39 -0.37 -0.55 8.42 7.78 3k1aA1 LYS 332 HA -0.48 -0.07 0.38 -0.75 4.32 3.40 3k1aA1 LYS 332 HB2 -0.03 0.14 0.13 -0.04 1.87 2.07 3k1aA1 LYS 332 HB3 -0.16 0.16 0.12 -0.04 1.79 1.87 3k1aA1 LYS 332 HG2 -0.36 -0.03 -0.19 -0.04 1.46 0.84 3k1aA1 LYS 332 HG3 -0.32 -0.08 0.02 -0.04 1.46 1.04 3k1aA1 LYS 332 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 3k1aA1 LYS 332 HD3 -0.08 0.04 -0.00 -0.04 1.68 1.59 3k1aA1 LYS 332 HE2 -0.12 -0.00 -0.04 -0.04 2.99 2.79 3k1aA1 LYS 332 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3k1aA1 PRO 333 HA -0.29 0.05 0.45 -0.51 4.44 4.14 3k1aA1 PRO 333 HB2 -0.12 0.02 -0.03 -0.04 2.28 2.11 3k1aA1 PRO 333 HB3 -0.14 0.03 0.09 -0.04 2.02 1.95 3k1aA1 PRO 333 HG2 -0.14 0.05 0.02 -0.04 2.03 1.92 3k1aA1 PRO 333 HG3 -0.12 0.07 0.07 -0.04 2.03 2.00 3k1aA1 PRO 333 HD2 -0.17 0.16 -0.27 -0.04 3.68 3.35 3k1aA1 PRO 333 HD3 -0.17 0.15 0.10 -0.04 3.65 3.70 3k1aA1 GLU 334 H -0.14 0.27 -0.43 -0.55 8.60 7.75 3k1aA1 GLU 334 HA 0.00 0.10 0.55 -0.75 4.29 4.18 3k1aA1 GLU 334 HB2 0.13 0.10 0.19 -0.04 2.09 2.47 3k1aA1 GLU 334 HB3 0.15 -0.04 0.01 -0.04 1.99 2.07 3k1aA1 GLU 334 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 3k1aA1 GLU 334 HG3 -0.06 0.10 0.06 -0.04 2.34 2.40 3k1aA1 TRP 335 H 0.07 0.56 0.11 -0.55 7.97 8.16 3k1aA1 TRP 335 HA 0.25 0.05 0.55 -0.75 4.62 4.72 3k1aA1 TRP 335 HB2 0.16 -0.05 0.12 -0.04 3.23 3.42 3k1aA1 TRP 335 HB3 0.19 -0.03 0.13 -0.04 3.23 3.48 3k1aA1 TRP 335 HD1 -0.43 0.01 -0.15 -0.04 7.22 6.60 3k1aA1 TRP 335 HE1 -0.11 0.03 -0.04 -0.04 10.20 10.04 3k1aA1 TRP 335 HE3 0.05 -0.05 -0.31 -0.04 7.59 7.24 3k1aA1 TRP 335 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.37 3k1aA1 TRP 335 HZ3 0.01 0.05 -0.02 -0.04 7.13 7.13 3k1aA1 TRP 335 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.14 3k1aA1 GLU 336 H -0.76 0.56 -0.13 -0.55 8.60 7.72 3k1aA1 GLU 336 HA -0.25 0.03 0.55 -0.75 4.29 3.86 3k1aA1 GLU 336 HB2 -0.56 0.10 0.13 -0.04 2.09 1.72 3k1aA1 GLU 336 HB3 -0.34 -0.01 0.01 -0.04 1.99 1.60 3k1aA1 GLU 336 HG2 -0.96 -0.04 0.05 -0.04 2.34 1.34 3k1aA1 GLU 336 HG3 -2.38 0.03 0.07 -0.04 2.34 0.02 3k1aA1 ALA 337 H -0.10 0.37 -0.33 -0.55 8.40 7.80 3k1aA1 ALA 337 HA -0.03 0.05 0.58 -0.75 4.34 4.18 3k1aA1 ALA 337 HB3 -0.02 0.05 0.15 -0.04 1.41 1.54 3k1aA1 VAL 338 H 0.17 0.30 -0.21 -0.55 8.24 7.95 3k1aA1 VAL 338 HA 0.20 0.06 0.50 -0.75 4.13 4.14 3k1aA1 VAL 338 HB 0.47 0.12 0.20 -0.04 2.12 2.87 3k1aA1 VAL 338 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.70 3k1aA1 VAL 338 HG23 0.22 0.08 0.07 -0.04 0.95 1.28 3k1aA1 VAL 339 H 0.35 0.52 -0.04 -0.55 8.24 8.51 3k1aA1 VAL 339 HA 0.28 0.01 0.50 -0.75 4.13 4.17 3k1aA1 VAL 339 HB 0.46 0.01 0.16 -0.04 2.12 2.71 3k1aA1 VAL 339 HG13 0.30 0.11 0.23 -0.04 0.97 1.57 3k1aA1 VAL 339 HG23 0.20 0.00 -0.04 -0.04 0.95 1.07 3k1aA1 ALA 340 H 0.08 0.54 -0.10 -0.55 8.40 8.38 3k1aA1 ALA 340 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 3k1aA1 ALA 340 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3k1aA1 LYS 341 H -0.03 0.34 -0.43 -0.55 8.42 7.75 3k1aA1 LYS 341 HA -0.16 0.05 0.56 -0.75 4.32 4.01 3k1aA1 LYS 341 HB2 -0.19 0.05 0.14 -0.04 1.87 1.83 3k1aA1 LYS 341 HB3 -0.48 0.06 0.14 -0.04 1.79 1.46 3k1aA1 LYS 341 HG2 -0.88 0.01 -0.10 -0.04 1.46 0.45 3k1aA1 LYS 341 HG3 -0.29 -0.03 0.06 -0.04 1.46 1.16 3k1aA1 LYS 341 HD2 -0.18 -0.02 0.00 -0.04 1.69 1.46 3k1aA1 LYS 341 HD3 -0.45 -0.02 -0.01 -0.04 1.68 1.15 3k1aA1 LYS 341 HE2 -0.14 -0.01 0.00 -0.04 2.99 2.80 3k1aA1 LYS 341 HE3 -0.08 -0.05 -0.01 -0.04 2.99 2.82 3k1aA1 TYR 342 H 0.06 0.37 -0.01 -0.55 8.29 8.15 3k1aA1 TYR 342 HA -0.01 0.16 0.71 -0.75 4.56 4.67 3k1aA1 TYR 342 HB2 -0.05 0.08 0.08 -0.04 3.06 3.13 3k1aA1 TYR 342 HB3 -0.07 -0.03 -0.03 -0.04 2.98 2.82 3k1aA1 TYR 342 HD2 -0.05 0.07 0.01 -0.04 7.15 7.14 3k1aA1 TYR 342 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 3k1aA1 ARG 343 H 0.13 0.64 0.24 -0.55 8.46 8.92 3k1aA1 ARG 343 HA 0.12 0.07 0.43 -0.75 4.34 4.21 3k1aA1 ARG 343 HB2 0.16 -0.05 0.19 -0.04 1.90 2.16 3k1aA1 ARG 343 HB3 0.10 0.11 0.09 -0.04 1.80 2.06 3k1aA1 ARG 343 HG2 0.07 -0.02 -0.30 -0.04 1.67 1.39 3k1aA1 ARG 343 HG3 0.10 -0.05 -0.48 -0.04 1.67 1.20 3k1aA1 ARG 343 HD2 0.10 -0.00 -0.07 -0.04 3.22 3.20 3k1aA1 ARG 343 HD3 0.07 -0.03 -0.10 -0.04 3.22 3.11 3k1aA1 PRO 344 HA 0.03 0.03 0.40 -0.51 4.44 4.39 3k1aA1 PRO 344 HB2 0.01 0.08 -0.08 -0.04 2.28 2.24 3k1aA1 PRO 344 HB3 0.01 -0.04 0.08 -0.04 2.02 2.04 3k1aA1 PRO 344 HG2 -0.00 0.19 0.04 -0.04 2.03 2.21 3k1aA1 PRO 344 HG3 0.02 -0.07 0.04 -0.04 2.03 1.99 3k1aA1 PRO 344 HD2 0.02 0.13 -0.52 -0.04 3.68 3.27 3k1aA1 PRO 344 HD3 0.05 0.13 0.06 -0.04 3.65 3.85 3k1aA1 ARG 345 H 0.06 0.31 -0.57 -0.55 8.46 7.71 3k1aA1 ARG 345 HA 0.03 0.09 0.65 -0.75 4.34 4.36 3k1aA1 ARG 345 HB2 0.11 0.10 0.09 -0.04 1.90 2.15 3k1aA1 ARG 345 HB3 0.07 -0.04 0.12 -0.04 1.80 1.90 3k1aA1 ARG 345 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.56 3k1aA1 ARG 345 HG3 0.01 0.11 0.07 -0.04 1.67 1.82 3k1aA1 ARG 345 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.15 3k1aA1 ARG 345 HD3 0.05 -0.03 0.04 -0.04 3.22 3.24 3k1aA1 LEU 346 H 0.06 0.37 -0.07 -0.55 8.37 8.18 3k1aA1 LEU 346 HA 0.02 0.14 0.84 -0.75 4.35 4.60 3k1aA1 LEU 346 HB2 0.06 0.13 0.05 -0.04 1.64 1.83 3k1aA1 LEU 346 HB3 0.03 -0.13 0.03 -0.04 1.64 1.53 3k1aA1 LEU 346 HG 0.04 0.01 -0.33 -0.04 1.64 1.33 3k1aA1 LEU 346 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 3k1aA1 LEU 346 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.62 3k1aA1 GLU 347 H 0.04 0.29 0.11 -0.55 8.60 8.49 3k1aA1 GLU 347 HA 0.04 0.06 0.48 -0.75 4.29 4.13 3k1aA1 GLU 347 HB2 0.04 0.06 0.05 -0.04 2.09 2.19 3k1aA1 GLU 347 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 3k1aA1 GLU 347 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.22 3k1aA1 GLU 347 HG3 0.02 0.04 -0.13 -0.04 2.34 2.23 3k1aA1 GLY 348 H 0.02 0.74 0.40 -0.55 8.43 9.05 3k1aA1 GLY 348 HA2 0.01 -0.07 0.40 -0.51 4.01 3.83 3k1aA1 GLY 348 HA3 0.01 0.04 0.47 -0.51 4.01 4.02 3k1aA1 LYS 349 H 0.01 0.49 -0.39 -0.55 8.42 7.98 3k1aA1 LYS 349 HA -0.03 0.05 0.51 -0.75 4.32 4.10 3k1aA1 LYS 349 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 3k1aA1 LYS 349 HB3 -0.04 -0.09 -0.00 -0.04 1.79 1.61 3k1aA1 LYS 349 HG2 -0.00 0.13 -0.22 -0.04 1.46 1.33 3k1aA1 LYS 349 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 3k1aA1 LYS 349 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 3k1aA1 LYS 349 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 3k1aA1 LYS 349 HE2 -0.00 0.08 -0.03 -0.04 2.99 3.00 3k1aA1 LYS 349 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3k1aA1 ARG 350 H -0.06 0.14 0.29 -0.55 8.46 8.29 3k1aA1 ARG 350 HA -0.07 0.24 0.91 -0.75 4.34 4.67 3k1aA1 ARG 350 HB2 -0.06 0.01 0.25 -0.04 1.90 2.06 3k1aA1 ARG 350 HB3 -0.06 -0.04 0.04 -0.04 1.80 1.70 3k1aA1 ARG 350 HG2 -0.04 -0.07 -0.01 -0.04 1.67 1.51 3k1aA1 ARG 350 HG3 -0.03 0.13 -0.14 -0.04 1.67 1.59 3k1aA1 ARG 350 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 3k1aA1 ARG 350 HD3 -0.03 0.06 0.09 -0.04 3.22 3.29 3k1aA1 VAL 351 H -0.14 0.89 0.57 -0.55 8.24 9.01 3k1aA1 VAL 351 HA -0.18 0.35 1.05 -0.75 4.13 4.59 3k1aA1 VAL 351 HB -0.43 -0.09 0.01 -0.04 2.12 1.57 3k1aA1 VAL 351 HG13 -0.49 -0.02 -0.24 -0.04 0.97 0.18 3k1aA1 VAL 351 HG23 -0.37 0.03 -0.23 -0.04 0.95 0.34 3k1aA1 MET 352 H -0.14 0.60 0.41 -0.55 8.47 8.80 3k1aA1 MET 352 HA -0.00 0.25 0.99 -0.75 4.52 5.00 3k1aA1 MET 352 HB2 -0.07 0.07 0.11 -0.04 2.15 2.23 3k1aA1 MET 352 HB3 0.15 -0.06 -0.09 -0.04 2.03 1.99 3k1aA1 MET 352 HG2 0.09 -0.04 0.03 -0.04 2.63 2.66 3k1aA1 MET 352 HG3 -0.02 0.04 -0.18 -0.04 2.56 2.37 3k1aA1 MET 352 HE3 -0.06 0.04 -0.14 -0.04 2.10 1.90 3k1aA1 LEU 353 H 0.09 0.58 0.24 -0.55 8.37 8.73 3k1aA1 LEU 353 HA 0.05 0.21 1.08 -0.75 4.35 4.94 3k1aA1 LEU 353 HB2 -0.09 0.00 0.21 -0.04 1.64 1.73 3k1aA1 LEU 353 HB3 -0.07 -0.12 0.04 -0.04 1.64 1.45 3k1aA1 LEU 353 HG -0.16 0.03 -0.32 -0.04 1.64 1.15 3k1aA1 LEU 353 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.74 3k1aA1 LEU 353 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 3k1aA1 TYR 354 H 0.14 0.57 0.23 -0.55 8.29 8.68 3k1aA1 TYR 354 HA -0.06 0.22 0.51 -0.75 4.56 4.47 3k1aA1 TYR 354 HB2 -0.36 0.14 -0.11 -0.04 3.06 2.68 3k1aA1 TYR 354 HB3 -0.15 -0.10 0.09 -0.04 2.98 2.77 3k1aA1 TYR 354 HD2 0.05 -0.01 -0.11 -0.04 7.15 7.04 3k1aA1 TYR 354 HE2 0.08 0.04 -0.17 -0.04 6.85 6.76 3k1aA1 ILE 355 H -0.47 0.49 0.20 -0.55 8.25 7.91 3k1aA1 ILE 355 HA -0.20 0.14 0.69 -0.75 4.18 4.05 3k1aA1 ILE 355 HB -0.34 -0.21 0.06 -0.04 1.89 1.37 3k1aA1 ILE 355 HG12 -0.11 0.23 -0.47 -0.04 1.49 1.10 3k1aA1 ILE 355 HG13 -0.20 0.01 -0.30 -0.04 1.21 0.67 3k1aA1 ILE 355 HG23 -0.68 0.01 -0.00 -0.04 0.93 0.21 3k1aA1 ILE 355 HD13 -0.09 0.01 -0.25 -0.04 0.88 0.51 3k1aA1 GLY 356 H -0.34 0.08 0.16 -0.55 8.43 7.78 3k1aA1 GLY 356 HA2 -0.63 0.09 0.45 -0.51 4.01 3.41 3k1aA1 GLY 356 HA3 -0.32 0.06 0.39 -0.51 4.01 3.63 3k1aA1 GLY 357 H -0.16 -0.06 0.22 -0.55 8.43 7.89 3k1aA1 GLY 357 HA2 -0.11 0.20 0.81 -0.51 4.01 4.39 3k1aA1 GLY 357 HA3 0.01 0.05 0.20 -0.51 4.01 3.77 3k1aA1 LEU 358 H -0.03 -0.19 0.18 -0.55 8.37 7.78 3k1aA1 LEU 358 HA -0.03 0.30 0.97 -0.75 4.35 4.84 3k1aA1 LEU 358 HB2 -0.09 -0.07 -0.02 -0.04 1.64 1.42 3k1aA1 LEU 358 HB3 -0.04 -0.07 0.17 -0.04 1.64 1.66 3k1aA1 LEU 358 HG -0.30 -0.01 -0.21 -0.04 1.64 1.07 3k1aA1 LEU 358 HD13 -0.76 -0.00 0.17 -0.04 0.93 0.30 3k1aA1 LEU 358 HD23 -0.18 -0.00 -0.06 -0.04 0.89 0.61 3k1aA1 ARG 359 H -0.08 -0.03 0.20 -0.55 8.46 7.99 3k1aA1 ARG 359 HA -0.08 0.04 0.30 -0.75 4.34 3.85 3k1aA1 ARG 359 HB2 -0.13 -0.11 0.16 -0.04 1.90 1.79 3k1aA1 ARG 359 HB3 -0.08 0.16 0.02 -0.04 1.80 1.86 3k1aA1 ARG 359 HG2 0.23 0.15 0.04 -0.04 1.67 2.05 3k1aA1 ARG 359 HG3 0.11 -0.03 0.02 -0.04 1.67 1.73 3k1aA1 ARG 359 HD2 0.34 -0.00 0.04 -0.04 3.22 3.55 3k1aA1 ARG 359 HD3 0.01 -0.21 0.13 -0.04 3.22 3.11 3k1aA1 PRO 360 HA -0.27 0.17 0.46 -0.51 4.44 4.29 3k1aA1 PRO 360 HB2 -1.51 0.06 -0.30 -0.04 2.28 0.49 3k1aA1 PRO 360 HB3 -0.68 0.08 -0.07 -0.04 2.02 1.31 3k1aA1 PRO 360 HG2 -1.04 0.04 -0.37 -0.04 2.03 0.63 3k1aA1 PRO 360 HG3 -0.50 -0.05 -0.06 -0.04 2.03 1.37 3k1aA1 PRO 360 HD2 -0.27 0.05 -0.56 -0.04 3.68 2.86 3k1aA1 PRO 360 HD3 -0.28 -0.20 -0.07 -0.04 3.65 3.06 3k1aA1 ARG 361 H -0.12 0.22 -0.25 -0.55 8.46 7.75 3k1aA1 ARG 361 HA -0.07 0.30 0.85 -0.75 4.34 4.67 3k1aA1 ARG 361 HB2 0.01 0.12 0.02 -0.04 1.90 2.01 3k1aA1 ARG 361 HB3 0.08 -0.08 -0.07 -0.04 1.80 1.69 3k1aA1 ARG 361 HG2 0.11 -0.03 0.00 -0.04 1.67 1.72 3k1aA1 ARG 361 HG3 0.13 0.02 -0.33 -0.04 1.67 1.45 3k1aA1 ARG 361 HD2 0.05 0.02 -0.11 -0.04 3.22 3.13 3k1aA1 ARG 361 HD3 0.02 0.08 -0.41 -0.04 3.22 2.87 3k1aA1 HIS 362 H 0.03 0.21 0.07 -0.55 8.41 8.17 3k1aA1 HIS 362 HA -0.07 0.16 0.19 -0.75 4.63 4.15 3k1aA1 HIS 362 HB2 -0.07 -0.02 -0.08 -0.04 3.26 3.05 3k1aA1 HIS 362 HB3 0.02 -0.04 -0.08 -0.04 3.20 3.05 3k1aA1 HIS 362 HD2 -0.30 -0.14 0.03 -0.04 6.97 6.51 3k1aA1 HIS 362 HE1 -0.13 0.05 -0.02 -0.04 7.75 7.61 3k1aA1 VAL 363 H -0.20 0.37 -0.20 -0.55 8.24 7.67 3k1aA1 VAL 363 HA -0.53 0.07 0.63 -0.75 4.13 3.55 3k1aA1 VAL 363 HB -0.41 0.02 0.06 -0.04 2.12 1.74 3k1aA1 VAL 363 HG13 -1.09 -0.04 -0.02 -0.04 0.97 -0.22 3k1aA1 VAL 363 HG23 0.07 0.13 -0.14 -0.04 0.95 0.96 3k1aA1 ILE 364 H -0.06 0.37 -0.43 -0.55 8.25 7.57 3k1aA1 ILE 364 HA 0.14 0.06 0.25 -0.75 4.18 3.87 3k1aA1 ILE 364 HB -0.03 0.10 0.08 -0.04 1.89 1.99 3k1aA1 ILE 364 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.37 3k1aA1 ILE 364 HG13 -0.05 -0.14 -0.10 -0.04 1.21 0.88 3k1aA1 ILE 364 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.85 3k1aA1 ILE 364 HD13 -0.05 0.04 -0.01 -0.04 0.88 0.82 3k1aA1 GLY 365 H -0.07 0.17 -0.25 -0.55 8.43 7.73 3k1aA1 GLY 365 HA2 -0.05 0.14 0.42 -0.51 4.01 4.00 3k1aA1 GLY 365 HA3 -0.10 0.04 0.26 -0.51 4.01 3.70 3k1aA1 ALA 366 H -0.16 0.13 -0.25 -0.55 8.40 7.58 3k1aA1 ALA 366 HA -0.18 -0.04 0.41 -0.75 4.34 3.77 3k1aA1 ALA 366 HB3 -0.59 0.01 -0.18 -0.04 1.41 0.61 3k1aA1 TYR 367 H 0.02 0.39 -0.25 -0.55 8.29 7.90 3k1aA1 TYR 367 HA 0.25 0.06 0.45 -0.75 4.56 4.57 3k1aA1 TYR 367 HB2 0.02 0.10 0.05 -0.04 3.06 3.19 3k1aA1 TYR 367 HB3 0.04 0.06 -0.20 -0.04 2.98 2.83 3k1aA1 TYR 367 HD2 0.02 0.04 -0.20 -0.04 7.15 6.98 3k1aA1 TYR 367 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.59 3k1aA1 GLU 368 H 0.10 0.40 -0.15 -0.55 8.60 8.41 3k1aA1 GLU 368 HA 0.08 0.21 0.47 -0.75 4.29 4.29 3k1aA1 GLU 368 HB2 0.01 0.00 0.20 -0.04 2.09 2.26 3k1aA1 GLU 368 HB3 0.02 -0.05 0.08 -0.04 1.99 1.99 3k1aA1 GLU 368 HG2 0.03 0.07 0.10 -0.04 2.34 2.49 3k1aA1 GLU 368 HG3 0.05 0.08 0.12 -0.04 2.34 2.54 3k1aA1 ASP 369 H 0.04 0.37 -0.28 -0.55 8.40 7.98 3k1aA1 ASP 369 HA 0.03 0.06 0.57 -0.75 4.63 4.53 3k1aA1 ASP 369 HB2 -0.01 0.17 0.14 -0.04 2.71 2.97 3k1aA1 ASP 369 HB3 -0.10 -0.05 0.13 -0.04 2.70 2.64 3k1aA1 LEU 370 H 0.19 0.40 -0.52 -0.55 8.37 7.89 3k1aA1 LEU 370 HA 0.19 0.11 0.80 -0.75 4.35 4.70 3k1aA1 LEU 370 HB2 0.17 0.10 0.05 -0.04 1.64 1.93 3k1aA1 LEU 370 HB3 0.11 0.03 0.07 -0.04 1.64 1.80 3k1aA1 LEU 370 HG 0.40 -0.00 -0.17 -0.04 1.64 1.82 3k1aA1 LEU 370 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 3k1aA1 LEU 370 HD23 0.14 0.01 -0.10 -0.04 0.89 0.90 3k1aA1 GLY 371 H 0.10 0.36 -0.33 -0.55 8.43 8.02 3k1aA1 GLY 371 HA2 0.06 0.05 0.32 -0.51 4.01 3.92 3k1aA1 GLY 371 HA3 0.06 -0.00 0.42 -0.51 4.01 3.98 3k1aA1 MET 372 H 0.11 0.33 -0.16 -0.55 8.47 8.20 3k1aA1 MET 372 HA 0.03 0.27 0.82 -0.75 4.52 4.88 3k1aA1 MET 372 HB2 0.21 -0.14 -0.11 -0.04 2.15 2.07 3k1aA1 MET 372 HB3 0.03 0.02 -0.07 -0.04 2.03 1.96 3k1aA1 MET 372 HG2 0.05 0.33 -0.07 -0.04 2.63 2.90 3k1aA1 MET 372 HG3 0.11 0.00 -0.28 -0.04 2.56 2.35 3k1aA1 MET 372 HE3 -0.02 0.01 -0.19 -0.04 2.10 1.87 3k1aA1 GLU 373 H -0.02 0.73 0.24 -0.55 8.60 9.00 3k1aA1 GLU 373 HA -0.02 0.10 0.78 -0.75 4.29 4.40 3k1aA1 GLU 373 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.02 3k1aA1 GLU 373 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 3k1aA1 GLU 373 HG2 -0.03 -0.00 -0.28 -0.04 2.34 1.98 3k1aA1 GLU 373 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.24 3k1aA1 VAL 374 H -0.05 0.19 0.12 -0.55 8.24 7.95 3k1aA1 VAL 374 HA -0.15 0.22 0.99 -0.75 4.13 4.44 3k1aA1 VAL 374 HB -0.07 -0.01 0.19 -0.04 2.12 2.19 3k1aA1 VAL 374 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.67 3k1aA1 VAL 374 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.67 3k1aA1 VAL 375 H -0.08 0.53 0.26 -0.55 8.24 8.41 3k1aA1 VAL 375 HA -0.04 0.11 0.59 -0.75 4.13 4.04 3k1aA1 VAL 375 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 3k1aA1 VAL 375 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 3k1aA1 VAL 375 HG23 -0.04 0.04 -0.18 -0.04 0.95 0.73 3k1aA1 GLY 376 H -0.03 0.33 0.13 -0.55 8.43 8.31 3k1aA1 GLY 376 HA2 -0.02 0.17 0.61 -0.51 4.01 4.26 3k1aA1 GLY 376 HA3 0.13 0.00 0.43 -0.51 4.01 4.07 3k1aA1 THR 377 H -0.29 0.73 0.39 -0.55 8.28 8.55 3k1aA1 THR 377 HA -0.13 0.19 0.75 -0.75 4.39 4.45 3k1aA1 THR 377 HB -0.15 0.06 -0.16 -0.04 4.32 4.03 3k1aA1 THR 377 HG23 -0.18 -0.00 -0.23 -0.04 1.22 0.76 3k1aA1 GLY 378 H -0.29 0.15 0.18 -0.55 8.43 7.92 3k1aA1 GLY 378 HA2 -0.14 0.02 0.60 -0.51 4.01 3.98 3k1aA1 GLY 378 HA3 -0.15 0.25 0.45 -0.51 4.01 4.05 3k1aA1 TYR 379 H 0.32 0.33 0.28 -0.55 8.29 8.67 3k1aA1 TYR 379 HA -0.38 0.18 0.90 -0.75 4.56 4.50 3k1aA1 TYR 379 HB2 -0.05 0.04 0.07 -0.04 3.06 3.07 3k1aA1 TYR 379 HB3 -0.31 0.00 0.15 -0.04 2.98 2.78 3k1aA1 TYR 379 HD2 -0.46 -0.02 -0.29 -0.04 7.15 6.33 3k1aA1 TYR 379 HE2 -0.38 0.02 -0.48 -0.04 6.85 5.98 3k1aA1 GLU 380 H -0.47 0.42 0.55 -0.55 8.60 8.56 3k1aA1 GLU 380 HA 0.17 0.08 0.76 -0.75 4.29 4.54 3k1aA1 GLU 380 HB2 -0.30 -0.14 0.24 -0.04 2.09 1.85 3k1aA1 GLU 380 HB3 0.23 -0.07 0.03 -0.04 1.99 2.14 3k1aA1 GLU 380 HG2 0.09 0.01 -0.06 -0.04 2.34 2.35 3k1aA1 GLU 380 HG3 -0.47 0.23 -0.07 -0.04 2.34 1.99 3k1aA1 PHE 381 H -0.60 0.36 0.17 -0.55 8.34 7.72 3k1aA1 PHE 381 HA 0.12 0.30 0.83 -0.75 4.62 5.11 3k1aA1 PHE 381 HB2 0.09 -0.08 0.11 -0.04 3.15 3.24 3k1aA1 PHE 381 HB3 0.07 0.01 -0.11 -0.04 3.06 2.99 3k1aA1 PHE 381 HD2 0.10 0.05 -0.15 -0.04 7.28 7.23 3k1aA1 PHE 381 HE2 0.12 0.03 -0.10 -0.04 7.38 7.39 3k1aA1 PHE 381 HZ 0.08 0.01 -0.05 -0.04 7.32 7.32 3k1aA1 ALA 382 H -0.01 0.10 -0.01 -0.55 8.40 7.94 3k1aA1 ALA 382 HA 0.03 -0.01 0.49 -0.75 4.34 4.09 3k1aA1 ALA 382 HB3 -0.78 0.02 0.07 -0.04 1.41 0.68 3k1aA1 HIS 383 H 0.17 0.04 0.19 -0.55 8.41 8.26 3k1aA1 HIS 383 HA 0.12 0.27 0.72 -0.75 4.63 4.98 3k1aA1 HIS 383 HB2 0.08 -0.08 0.09 -0.04 3.26 3.31 3k1aA1 HIS 383 HB3 0.09 -0.01 0.15 -0.04 3.20 3.39 3k1aA1 HIS 383 HD2 0.13 -0.09 -0.27 -0.04 6.97 6.70 3k1aA1 HIS 383 HE1 0.16 0.02 -0.02 -0.04 7.75 7.86 3k1aA1 ASN 384 H 0.16 0.25 0.09 -0.55 8.53 8.49 3k1aA1 ASN 384 HA 0.20 0.15 0.36 -0.75 4.76 4.72 3k1aA1 ASN 384 HB2 0.06 0.06 0.13 -0.04 2.88 3.09 3k1aA1 ASN 384 HB3 0.09 -0.01 0.07 -0.04 2.79 2.89 3k1aA1 ASN 384 HD21 0.03 0.09 -0.05 -0.04 7.03 7.07 3k1aA1 ASN 384 HD22 0.05 -0.04 -0.13 -0.04 7.74 7.57 3k1aA1 ASP 385 H 0.15 0.07 -0.18 -0.55 8.40 7.89 3k1aA1 ASP 385 HA 0.02 0.17 0.44 -0.75 4.63 4.51 3k1aA1 ASP 385 HB2 -0.01 0.08 0.03 -0.04 2.71 2.76 3k1aA1 ASP 385 HB3 0.08 0.09 0.06 -0.04 2.70 2.89 3k1aA1 ASP 386 H -0.01 0.13 -0.37 -0.55 8.40 7.61 3k1aA1 ASP 386 HA -0.19 0.10 0.57 -0.75 4.63 4.36 3k1aA1 ASP 386 HB2 -0.54 0.18 0.09 -0.04 2.71 2.40 3k1aA1 ASP 386 HB3 -0.77 0.01 -0.02 -0.04 2.70 1.88 3k1aA1 TYR 387 H 0.01 0.30 -0.15 -0.55 8.29 7.90 3k1aA1 TYR 387 HA 0.00 0.02 0.44 -0.75 4.56 4.27 3k1aA1 TYR 387 HB2 -0.02 0.08 0.06 -0.04 3.06 3.14 3k1aA1 TYR 387 HB3 -0.01 0.09 -0.11 -0.04 2.98 2.92 3k1aA1 TYR 387 HD2 0.00 0.07 -0.23 -0.04 7.15 6.95 3k1aA1 TYR 387 HE2 0.06 -0.00 -0.22 -0.04 6.85 6.65 3k1aA1 ASP 388 H 0.06 0.53 -0.13 -0.55 8.40 8.31 3k1aA1 ASP 388 HA 0.03 0.10 0.44 -0.75 4.63 4.44 3k1aA1 ASP 388 HB2 -0.02 0.08 0.11 -0.04 2.71 2.84 3k1aA1 ASP 388 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 3k1aA1 ARG 389 H -0.06 0.26 -0.36 -0.55 8.46 7.74 3k1aA1 ARG 389 HA -0.05 0.09 0.46 -0.75 4.34 4.09 3k1aA1 ARG 389 HB2 -0.11 0.06 0.15 -0.04 1.90 1.96 3k1aA1 ARG 389 HB3 -0.06 -0.05 0.03 -0.04 1.80 1.67 3k1aA1 ARG 389 HG2 -0.13 0.01 0.03 -0.04 1.67 1.54 3k1aA1 ARG 389 HG3 -0.14 0.06 0.05 -0.04 1.67 1.60 3k1aA1 ARG 389 HD2 -0.34 -0.00 -0.01 -0.04 3.22 2.83 3k1aA1 ARG 389 HD3 -0.25 -0.08 0.02 -0.04 3.22 2.88 3k1aA1 THR 390 H -0.01 0.25 -0.33 -0.55 8.28 7.64 3k1aA1 THR 390 HA 0.01 0.00 0.45 -0.75 4.39 4.10 3k1aA1 THR 390 HB 0.09 0.11 0.01 -0.04 4.32 4.49 3k1aA1 THR 390 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 3k1aA1 MET 391 H 0.04 0.55 -0.16 -0.55 8.47 8.34 3k1aA1 MET 391 HA 0.03 0.01 0.26 -0.75 4.52 4.07 3k1aA1 MET 391 HB2 0.03 0.13 0.14 -0.04 2.15 2.41 3k1aA1 MET 391 HB3 0.01 0.01 -0.04 -0.04 2.03 1.97 3k1aA1 MET 391 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.54 3k1aA1 MET 391 HG3 0.01 0.03 -0.02 -0.04 2.56 2.55 3k1aA1 MET 391 HE3 0.10 0.01 -0.12 -0.04 2.10 2.05 3k1aA1 LYS 392 H -0.00 0.16 -0.40 -0.55 8.42 7.62 3k1aA1 LYS 392 HA -0.01 0.06 0.30 -0.75 4.32 3.91 3k1aA1 LYS 392 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.78 3k1aA1 LYS 392 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 3k1aA1 LYS 392 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 3k1aA1 LYS 392 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 3k1aA1 LYS 392 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3k1aA1 LYS 392 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3k1aA1 LYS 392 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 3k1aA1 LYS 392 HE3 -0.02 0.11 -0.03 -0.04 2.99 3.01 3k1aA1 GLU 393 H -0.01 0.16 -0.23 -0.55 8.60 7.97 3k1aA1 GLU 393 HA -0.03 0.01 0.27 -0.75 4.29 3.79 3k1aA1 GLU 393 HB2 -0.02 0.05 0.11 -0.04 2.09 2.18 3k1aA1 GLU 393 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.90 3k1aA1 GLU 393 HG2 -0.02 0.12 0.07 -0.04 2.34 2.47 3k1aA1 GLU 393 HG3 -0.01 -0.11 -0.01 -0.04 2.34 2.17 3k1aA1 MET 394 H -0.01 0.37 -0.32 -0.55 8.47 7.95 3k1aA1 MET 394 HA -0.03 0.04 0.78 -0.75 4.52 4.56 3k1aA1 MET 394 HB2 -0.01 0.06 -0.03 -0.04 2.15 2.12 3k1aA1 MET 394 HB3 -0.03 0.02 -0.04 -0.04 2.03 1.94 3k1aA1 MET 394 HG2 -0.04 -0.06 -0.15 -0.04 2.63 2.34 3k1aA1 MET 394 HG3 -0.04 -0.09 -0.15 -0.04 2.56 2.23 3k1aA1 MET 394 HE3 -0.07 0.00 -0.25 -0.04 2.10 1.74 3k1aA1 GLY 395 H -0.03 0.09 0.14 -0.55 8.43 8.09 3k1aA1 GLY 395 HA2 -0.02 0.11 0.52 -0.51 4.01 4.11 3k1aA1 GLY 395 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 3k1aA1 ASP 396 H -0.01 0.11 0.17 -0.55 8.40 8.11 3k1aA1 ASP 396 HA -0.01 0.04 0.51 -0.75 4.63 4.41 3k1aA1 ASP 396 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 3k1aA1 ASP 396 HB3 -0.01 0.00 0.10 -0.04 2.70 2.76 3k1aA1 SER 397 H -0.01 -0.02 0.17 -0.55 8.46 8.05 3k1aA1 SER 397 HA -0.02 -0.07 0.32 -0.75 4.49 3.97 3k1aA1 SER 397 HB2 -0.02 0.27 0.11 -0.04 3.95 4.27 3k1aA1 SER 397 HB3 -0.02 -0.24 0.25 -0.04 3.93 3.88 3k1aA1 THR 398 H -0.02 0.25 -0.36 -0.55 8.28 7.59 3k1aA1 THR 398 HA -0.03 0.24 0.79 -0.75 4.39 4.63 3k1aA1 THR 398 HB -0.04 0.04 -0.13 -0.04 4.32 4.14 3k1aA1 THR 398 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 3k1aA1 LEU 399 H -0.03 0.51 0.35 -0.55 8.37 8.65 3k1aA1 LEU 399 HA -0.06 0.13 0.72 -0.75 4.35 4.39 3k1aA1 LEU 399 HB2 -0.09 0.03 0.11 -0.04 1.64 1.65 3k1aA1 LEU 399 HB3 0.04 -0.04 0.23 -0.04 1.64 1.82 3k1aA1 LEU 399 HG 0.12 -0.04 -0.29 -0.04 1.64 1.39 3k1aA1 LEU 399 HD13 -0.19 0.04 0.01 -0.04 0.93 0.74 3k1aA1 LEU 399 HD23 -0.83 -0.01 -0.06 -0.04 0.89 -0.05 3k1aA1 LEU 400 H -0.04 0.88 0.46 -0.55 8.37 9.12 3k1aA1 LEU 400 HA -0.27 0.33 1.03 -0.75 4.35 4.68 3k1aA1 LEU 400 HB2 -0.02 0.07 -0.00 -0.04 1.64 1.64 3k1aA1 LEU 400 HB3 0.02 -0.06 -0.12 -0.04 1.64 1.44 3k1aA1 LEU 400 HG 0.04 -0.04 -0.12 -0.04 1.64 1.48 3k1aA1 LEU 400 HD13 -0.03 0.02 -0.44 -0.04 0.93 0.43 3k1aA1 LEU 400 HD23 0.09 -0.01 -0.23 -0.04 0.89 0.70 3k1aA1 TYR 401 H -0.48 0.36 0.30 -0.55 8.29 7.92 3k1aA1 TYR 401 HA 0.12 0.32 0.93 -0.75 4.56 5.18 3k1aA1 TYR 401 HB2 0.12 -0.10 -0.07 -0.04 3.06 2.97 3k1aA1 TYR 401 HB3 0.21 0.08 -0.01 -0.04 2.98 3.23 3k1aA1 TYR 401 HD2 -0.07 -0.05 -0.24 -0.04 7.15 6.75 3k1aA1 TYR 401 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.71 3k1aA1 ASP 402 H 0.23 0.88 0.31 -0.55 8.40 9.28 3k1aA1 ASP 402 HA 0.41 0.01 1.02 -0.75 4.63 5.32 3k1aA1 ASP 402 HB2 0.09 -0.04 0.06 -0.04 2.71 2.78 3k1aA1 ASP 402 HB3 0.24 0.18 0.24 -0.04 2.70 3.31 3k1aA1 ASP 403 H 0.34 0.57 0.39 -0.55 8.40 9.15 3k1aA1 ASP 403 HA 0.28 -0.09 0.50 -0.75 4.63 4.58 3k1aA1 ASP 403 HB2 0.12 0.02 0.13 -0.04 2.71 2.94 3k1aA1 ASP 403 HB3 -0.01 0.15 0.09 -0.04 2.70 2.89 3k1aA1 VAL 404 H 0.12 0.03 -0.25 -0.55 8.24 7.59 3k1aA1 VAL 404 HA 0.02 0.13 0.20 -0.75 4.13 3.73 3k1aA1 VAL 404 HB -0.17 0.04 -0.13 -0.04 2.12 1.82 3k1aA1 VAL 404 HG13 -1.49 -0.02 -0.18 -0.04 0.97 -0.76 3k1aA1 VAL 404 HG23 -0.23 0.07 -0.08 -0.04 0.95 0.67 3k1aA1 THR 405 H -0.00 0.09 0.16 -0.55 8.28 7.98 3k1aA1 THR 405 HA 0.03 0.19 0.60 -0.75 4.39 4.45 3k1aA1 THR 405 HB 0.12 0.24 0.21 -0.04 4.32 4.84 3k1aA1 THR 405 HG23 0.04 0.02 0.03 -0.04 1.22 1.26 3k1aA1 GLY 406 H 0.07 0.48 0.24 -0.55 8.43 8.67 3k1aA1 GLY 406 HA2 0.10 0.04 0.41 -0.51 4.01 4.05 3k1aA1 GLY 406 HA3 0.07 0.11 0.34 -0.51 4.01 4.02 3k1aA1 TYR 407 H 0.17 0.14 -0.09 -0.55 8.29 7.97 3k1aA1 TYR 407 HA -0.05 0.13 0.45 -0.75 4.56 4.33 3k1aA1 TYR 407 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 3k1aA1 TYR 407 HB3 0.02 -0.07 0.09 -0.04 2.98 2.99 3k1aA1 TYR 407 HD2 -0.11 -0.05 -0.06 -0.04 7.15 6.88 3k1aA1 TYR 407 HE2 -0.24 0.17 -0.01 -0.04 6.85 6.73 3k1aA1 GLU 408 H 0.03 0.03 -0.20 -0.55 8.60 7.92 3k1aA1 GLU 408 HA -0.72 0.11 0.32 -0.75 4.29 3.25 3k1aA1 GLU 408 HB2 -0.15 -0.08 0.11 -0.04 2.09 1.92 3k1aA1 GLU 408 HB3 -0.70 0.06 -0.09 -0.04 1.99 1.22 3k1aA1 GLU 408 HG2 -0.14 0.09 -0.03 -0.04 2.34 2.22 3k1aA1 GLU 408 HG3 0.16 -0.02 0.00 -0.04 2.34 2.44 3k1aA1 PHE 409 H -0.07 0.44 -0.34 -0.55 8.34 7.82 3k1aA1 PHE 409 HA -0.28 0.02 0.21 -0.75 4.62 3.82 3k1aA1 PHE 409 HB2 -0.21 0.07 -0.02 -0.04 3.15 2.96 3k1aA1 PHE 409 HB3 0.02 0.08 0.01 -0.04 3.06 3.12 3k1aA1 PHE 409 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.13 3k1aA1 PHE 409 HE2 0.06 -0.04 -0.17 -0.04 7.38 7.19 3k1aA1 PHE 409 HZ -0.03 -0.03 -0.27 -0.04 7.32 6.95 3k1aA1 GLU 410 H -0.04 0.40 -0.20 -0.55 8.60 8.21 3k1aA1 GLU 410 HA 0.07 0.03 0.41 -0.75 4.29 4.05 3k1aA1 GLU 410 HB2 -0.14 0.03 0.13 -0.04 2.09 2.07 3k1aA1 GLU 410 HB3 -0.17 0.08 0.10 -0.04 1.99 1.96 3k1aA1 GLU 410 HG2 -0.09 0.01 -0.09 -0.04 2.34 2.13 3k1aA1 GLU 410 HG3 -0.19 -0.02 -0.00 -0.04 2.34 2.09 3k1aA1 GLU 411 H -0.38 0.46 -0.19 -0.55 8.60 7.94 3k1aA1 GLU 411 HA -0.17 0.04 0.35 -0.75 4.29 3.76 3k1aA1 GLU 411 HB2 -0.63 0.06 0.14 -0.04 2.09 1.61 3k1aA1 GLU 411 HB3 -0.27 -0.02 -0.01 -0.04 1.99 1.65 3k1aA1 GLU 411 HG2 -0.89 0.14 0.05 -0.04 2.34 1.60 3k1aA1 GLU 411 HG3 -1.01 -0.03 -0.02 -0.04 2.34 1.24 3k1aA1 PHE 412 H -0.28 0.68 -0.06 -0.55 8.34 8.11 3k1aA1 PHE 412 HA -0.05 0.02 0.43 -0.75 4.62 4.27 3k1aA1 PHE 412 HB2 -0.06 0.06 0.07 -0.04 3.15 3.18 3k1aA1 PHE 412 HB3 -0.04 -0.04 -0.05 -0.04 3.06 2.90 3k1aA1 PHE 412 HD2 -0.21 -0.03 -0.14 -0.04 7.28 6.86 3k1aA1 PHE 412 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.18 3k1aA1 PHE 412 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 3k1aA1 VAL 413 H -0.00 0.49 -0.20 -0.55 8.24 7.98 3k1aA1 VAL 413 HA -0.05 -0.01 0.38 -0.75 4.13 3.70 3k1aA1 VAL 413 HB -0.00 0.11 0.11 -0.04 2.12 2.30 3k1aA1 VAL 413 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.70 3k1aA1 VAL 413 HG23 -0.63 0.01 -0.02 -0.04 0.95 0.26 3k1aA1 LYS 414 H -0.01 0.44 -0.19 -0.55 8.42 8.11 3k1aA1 LYS 414 HA -0.01 0.07 0.43 -0.75 4.32 4.06 3k1aA1 LYS 414 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 3k1aA1 LYS 414 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 3k1aA1 LYS 414 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 3k1aA1 LYS 414 HG3 -0.03 0.14 0.02 -0.04 1.46 1.55 3k1aA1 LYS 414 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3k1aA1 LYS 414 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 3k1aA1 LYS 414 HE2 -0.09 -0.03 -0.32 -0.04 2.99 2.50 3k1aA1 LYS 414 HE3 -0.08 0.00 -0.06 -0.04 2.99 2.81 3k1aA1 ARG 415 H 0.02 0.36 -0.17 -0.55 8.46 8.12 3k1aA1 ARG 415 HA 0.00 0.06 0.54 -0.75 4.34 4.19 3k1aA1 ARG 415 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 3k1aA1 ARG 415 HB3 0.06 0.04 0.17 -0.04 1.80 2.03 3k1aA1 ARG 415 HG2 0.03 -0.09 -0.03 -0.04 1.67 1.53 3k1aA1 ARG 415 HG3 0.01 0.04 -0.26 -0.04 1.67 1.42 3k1aA1 ARG 415 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 3k1aA1 ARG 415 HD3 0.01 0.07 0.03 -0.04 3.22 3.28 3k1aA1 ILE 416 H 0.02 0.62 0.05 -0.55 8.25 8.39 3k1aA1 ILE 416 HA -0.01 0.01 0.30 -0.75 4.18 3.73 3k1aA1 ILE 416 HB 0.00 0.04 0.04 -0.04 1.89 1.93 3k1aA1 ILE 416 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 3k1aA1 ILE 416 HG13 0.01 0.01 0.07 -0.04 1.21 1.26 3k1aA1 ILE 416 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.64 3k1aA1 ILE 416 HD13 -0.02 -0.05 -0.06 -0.04 0.88 0.71 3k1aA1 LYS 417 H -0.02 0.48 -0.22 -0.55 8.42 8.10 3k1aA1 LYS 417 HA -0.04 0.10 0.31 -0.75 4.32 3.93 3k1aA1 LYS 417 HB2 -0.02 0.07 -0.20 -0.04 1.87 1.68 3k1aA1 LYS 417 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 3k1aA1 LYS 417 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 3k1aA1 LYS 417 HG3 -0.02 0.20 -0.18 -0.04 1.46 1.43 3k1aA1 LYS 417 HD2 -0.01 0.15 -0.08 -0.04 1.69 1.71 3k1aA1 LYS 417 HD3 -0.01 -0.11 -0.02 -0.04 1.68 1.50 3k1aA1 LYS 417 HE2 -0.01 -0.10 0.03 -0.04 2.99 2.87 3k1aA1 LYS 417 HE3 -0.01 0.26 0.10 -0.04 2.99 3.30 3k1aA1 PRO 418 HA -0.07 0.07 0.38 -0.51 4.44 4.31 3k1aA1 PRO 418 HB2 -0.13 0.08 0.00 -0.04 2.28 2.20 3k1aA1 PRO 418 HB3 -0.09 -0.08 -0.11 -0.04 2.02 1.70 3k1aA1 PRO 418 HG2 -0.17 0.05 -0.17 -0.04 2.03 1.70 3k1aA1 PRO 418 HG3 -0.17 -0.11 -0.06 -0.04 2.03 1.66 3k1aA1 PRO 418 HD2 -0.09 0.16 0.11 -0.04 3.68 3.81 3k1aA1 PRO 418 HD3 -0.08 0.00 0.05 -0.04 3.65 3.58 3k1aA1 ASP 419 H -0.10 0.31 0.39 -0.55 8.40 8.45 3k1aA1 ASP 419 HA -0.12 0.18 0.70 -0.75 4.63 4.64 3k1aA1 ASP 419 HB2 -0.09 -0.09 0.22 -0.04 2.71 2.71 3k1aA1 ASP 419 HB3 -0.09 0.05 0.14 -0.04 2.70 2.76 3k1aA1 LEU 420 H -0.15 0.33 0.17 -0.55 8.37 8.18 3k1aA1 LEU 420 HA -0.21 0.34 0.73 -0.75 4.35 4.45 3k1aA1 LEU 420 HB2 -0.13 0.10 -0.25 -0.04 1.64 1.32 3k1aA1 LEU 420 HB3 -0.15 -0.10 -0.08 -0.04 1.64 1.26 3k1aA1 LEU 420 HG -0.15 -0.04 -0.32 -0.04 1.64 1.09 3k1aA1 LEU 420 HD13 -0.11 0.03 -0.19 -0.04 0.93 0.61 3k1aA1 LEU 420 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 3k1aA1 ILE 421 H -0.20 0.70 0.25 -0.55 8.25 8.45 3k1aA1 ILE 421 HA -0.19 0.24 1.01 -0.75 4.18 4.49 3k1aA1 ILE 421 HB -0.10 0.03 0.04 -0.04 1.89 1.82 3k1aA1 ILE 421 HG12 -0.32 -0.02 -0.04 -0.04 1.49 1.06 3k1aA1 ILE 421 HG13 -0.26 0.11 -0.35 -0.04 1.21 0.66 3k1aA1 ILE 421 HG23 -0.22 -0.05 -0.21 -0.04 0.93 0.41 3k1aA1 ILE 421 HD13 -0.99 -0.01 -0.12 -0.04 0.88 -0.27 3k1aA1 GLY 422 H -0.13 0.64 0.26 -0.55 8.43 8.66 3k1aA1 GLY 422 HA2 -0.39 0.38 1.01 -0.51 4.01 4.49 3k1aA1 GLY 422 HA3 -0.07 -0.03 0.33 -0.51 4.01 3.73 3k1aA1 SER 423 H -0.57 0.38 0.13 -0.55 8.46 7.86 3k1aA1 SER 423 HA 0.20 0.35 0.89 -0.75 4.49 5.17 3k1aA1 SER 423 HB2 0.46 0.07 -0.25 -0.04 3.95 4.19 3k1aA1 SER 423 HB3 0.83 0.03 0.03 -0.04 3.93 4.78 3k1aA1 GLY 424 H 0.44 0.18 0.17 -0.55 8.43 8.68 3k1aA1 GLY 424 HA2 0.23 0.06 0.87 -0.51 4.01 4.65 3k1aA1 GLY 424 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 3k1aA1 ILE 425 H -0.03 0.17 0.21 -0.55 8.25 8.05 3k1aA1 ILE 425 HA -0.05 0.13 0.43 -0.75 4.18 3.94 3k1aA1 ILE 425 HB 0.06 -0.02 0.17 -0.04 1.89 2.05 3k1aA1 ILE 425 HG12 0.17 0.09 0.02 -0.04 1.49 1.74 3k1aA1 ILE 425 HG13 0.20 0.03 0.01 -0.04 1.21 1.41 3k1aA1 ILE 425 HG23 0.04 0.02 0.01 -0.04 0.93 0.95 3k1aA1 ILE 425 HD13 0.18 0.01 0.06 -0.04 0.88 1.09 3k1aA1 LYS 426 H 0.04 0.01 -0.12 -0.55 8.42 7.80 3k1aA1 LYS 426 HA 0.07 0.19 0.47 -0.75 4.32 4.29 3k1aA1 LYS 426 HB2 0.09 -0.06 0.01 -0.04 1.87 1.88 3k1aA1 LYS 426 HB3 0.07 0.11 0.06 -0.04 1.79 1.98 3k1aA1 LYS 426 HG2 0.05 0.06 -0.01 -0.04 1.46 1.51 3k1aA1 LYS 426 HG3 0.03 -0.13 0.04 -0.04 1.46 1.37 3k1aA1 LYS 426 HD2 0.04 0.06 0.00 -0.04 1.69 1.75 3k1aA1 LYS 426 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 3k1aA1 LYS 426 HE2 0.09 -0.02 0.03 -0.04 2.99 3.04 3k1aA1 LYS 426 HE3 0.06 0.10 -0.01 -0.04 2.99 3.10 3k1aA1 GLU 427 H 0.09 0.07 -0.44 -0.55 8.60 7.77 3k1aA1 GLU 427 HA 0.10 0.22 0.66 -0.75 4.29 4.52 3k1aA1 GLU 427 HB2 0.46 -0.02 0.04 -0.04 2.09 2.53 3k1aA1 GLU 427 HB3 0.73 0.09 -0.05 -0.04 1.99 2.72 3k1aA1 GLU 427 HG2 0.71 0.04 -0.05 -0.04 2.34 3.01 3k1aA1 GLU 427 HG3 0.48 0.12 -0.11 -0.04 2.34 2.79 3k1aA1 LYS 428 H -0.37 0.19 -0.10 -0.55 8.42 7.59 3k1aA1 LYS 428 HA -2.64 0.04 0.11 -0.75 4.32 1.08 3k1aA1 LYS 428 HB2 -0.69 -0.06 0.00 -0.04 1.87 1.09 3k1aA1 LYS 428 HB3 -0.97 0.07 0.15 -0.04 1.79 0.99 3k1aA1 LYS 428 HG2 -1.23 0.05 -0.28 -0.04 1.46 -0.04 3k1aA1 LYS 428 HG3 -0.59 0.03 -0.12 -0.04 1.46 0.74 3k1aA1 LYS 428 HD2 -0.01 -0.11 -0.08 -0.04 1.69 1.45 3k1aA1 LYS 428 HD3 -0.49 -0.04 -0.02 -0.04 1.68 1.09 3k1aA1 LYS 428 HE2 -0.08 0.02 -0.05 -0.04 2.99 2.84 3k1aA1 LYS 428 HE3 0.01 0.07 -0.06 -0.04 2.99 2.97 3k1aA1 PHE 429 H -0.31 0.18 -0.16 -0.55 8.34 7.49 3k1aA1 PHE 429 HA -0.04 0.11 0.26 -0.75 4.62 4.20 3k1aA1 PHE 429 HB2 -0.06 0.02 -0.01 -0.04 3.15 3.06 3k1aA1 PHE 429 HB3 -0.03 0.06 0.06 -0.04 3.06 3.11 3k1aA1 PHE 429 HD2 -0.00 0.06 -0.01 -0.04 7.28 7.28 3k1aA1 PHE 429 HE2 0.05 0.01 -0.00 -0.04 7.38 7.40 3k1aA1 PHE 429 HZ 0.09 0.00 -0.00 -0.04 7.32 7.36 3k1aA1 ILE 430 H -0.15 0.18 -0.35 -0.55 8.25 7.38 3k1aA1 ILE 430 HA -0.14 0.09 0.52 -0.75 4.18 3.89 3k1aA1 ILE 430 HB -0.76 0.14 0.12 -0.04 1.89 1.35 3k1aA1 ILE 430 HG12 -0.14 -0.01 0.01 -0.04 1.49 1.31 3k1aA1 ILE 430 HG13 -0.14 -0.03 0.00 -0.04 1.21 1.01 3k1aA1 ILE 430 HG23 -0.63 0.00 -0.13 -0.04 0.93 0.13 3k1aA1 ILE 430 HD13 -0.17 -0.02 0.04 -0.04 0.88 0.70 3k1aA1 PHE 431 H -0.17 0.31 -0.10 -0.55 8.34 7.84 3k1aA1 PHE 431 HA -0.05 0.09 0.38 -0.75 4.62 4.29 3k1aA1 PHE 431 HB2 0.03 0.03 0.00 -0.04 3.15 3.17 3k1aA1 PHE 431 HB3 -0.02 0.11 -0.05 -0.04 3.06 3.05 3k1aA1 PHE 431 HD2 -0.10 0.08 -0.10 -0.04 7.28 7.12 3k1aA1 PHE 431 HE2 -0.21 -0.04 -0.09 -0.04 7.38 6.99 3k1aA1 PHE 431 HZ -0.89 -0.09 -0.28 -0.04 7.32 6.02 3k1aA1 GLN 432 H 0.10 0.31 -0.04 -0.55 8.47 8.30 3k1aA1 GLN 432 HA 0.43 0.22 0.46 -0.75 4.36 4.71 3k1aA1 GLN 432 HB2 0.21 -0.06 0.05 -0.04 2.15 2.31 3k1aA1 GLN 432 HB3 0.34 0.02 -0.07 -0.04 2.02 2.27 3k1aA1 GLN 432 HG2 0.58 0.05 0.03 -0.04 2.40 3.02 3k1aA1 GLN 432 HG3 0.13 0.11 0.02 -0.04 2.39 2.62 3k1aA1 GLN 432 HE21 0.34 -0.03 -0.05 -0.04 6.97 7.18 3k1aA1 GLN 432 HE22 0.33 0.02 -0.06 -0.04 7.69 7.94 3k1aA1 LYS 433 H 0.10 0.26 -0.41 -0.55 8.42 7.81 3k1aA1 LYS 433 HA 0.10 0.08 0.51 -0.75 4.32 4.26 3k1aA1 LYS 433 HB2 0.01 0.16 0.15 -0.04 1.87 2.15 3k1aA1 LYS 433 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 3k1aA1 LYS 433 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 3k1aA1 LYS 433 HG3 0.08 -0.01 0.05 -0.04 1.46 1.55 3k1aA1 LYS 433 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 3k1aA1 LYS 433 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 3k1aA1 LYS 433 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 3k1aA1 LYS 433 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 3k1aA1 MET 434 H 0.06 0.18 -0.26 -0.55 8.47 7.90 3k1aA1 MET 434 HA 0.03 0.05 0.56 -0.75 4.52 4.41 3k1aA1 MET 434 HB2 0.10 0.05 0.11 -0.04 2.15 2.37 3k1aA1 MET 434 HB3 0.05 0.01 0.08 -0.04 2.03 2.13 3k1aA1 MET 434 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 3k1aA1 MET 434 HG3 -0.06 0.13 0.04 -0.04 2.56 2.63 3k1aA1 MET 434 HE3 0.05 0.03 -0.05 -0.04 2.10 2.08 3k1aA1 GLY 435 H 0.21 0.21 -0.76 -0.55 8.43 7.55 3k1aA1 GLY 435 HA2 0.45 0.03 0.23 -0.51 4.01 4.21 3k1aA1 GLY 435 HA3 0.16 0.06 0.48 -0.51 4.01 4.21 3k1aA1 ILE 436 H 0.00 0.39 -0.14 -0.55 8.25 7.95 3k1aA1 ILE 436 HA -0.35 0.31 0.88 -0.75 4.18 4.27 3k1aA1 ILE 436 HB -0.05 -0.21 -0.08 -0.04 1.89 1.51 3k1aA1 ILE 436 HG12 -0.08 0.08 -0.11 -0.04 1.49 1.33 3k1aA1 ILE 436 HG13 -0.07 0.10 -0.30 -0.04 1.21 0.90 3k1aA1 ILE 436 HG23 -0.21 0.06 -0.28 -0.04 0.93 0.46 3k1aA1 ILE 436 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 3k1aA1 PRO 437 HA -0.98 -0.05 0.46 -0.51 4.44 3.36 3k1aA1 PRO 437 HB2 -0.35 -0.03 0.16 -0.04 2.28 2.02 3k1aA1 PRO 437 HB3 -0.35 -0.05 -0.17 -0.04 2.02 1.41 3k1aA1 PRO 437 HG2 -0.51 0.17 0.27 -0.04 2.03 1.92 3k1aA1 PRO 437 HG3 -1.66 0.07 0.16 -0.04 2.03 0.55 3k1aA1 PRO 437 HD2 -0.51 0.21 0.30 -0.04 3.68 3.64 3k1aA1 PRO 437 HD3 -1.08 0.29 0.21 -0.04 3.65 3.03 3k1aA1 PHE 438 H 0.20 0.19 0.18 -0.55 8.34 8.36 3k1aA1 PHE 438 HA -0.05 0.24 0.97 -0.75 4.62 5.04 3k1aA1 PHE 438 HB2 0.04 0.15 -0.12 -0.04 3.15 3.17 3k1aA1 PHE 438 HB3 0.09 -0.04 0.05 -0.04 3.06 3.11 3k1aA1 PHE 438 HD2 0.03 0.04 -0.33 -0.04 7.28 6.98 3k1aA1 PHE 438 HE2 0.11 -0.10 -0.33 -0.04 7.38 7.02 3k1aA1 PHE 438 HZ 0.15 -0.22 -0.36 -0.04 7.32 6.85 3k1aA1 ARG 439 H -0.60 0.75 0.32 -0.55 8.46 8.38 3k1aA1 ARG 439 HA 0.09 0.17 0.81 -0.75 4.34 4.65 3k1aA1 ARG 439 HB2 -0.07 -0.01 0.01 -0.04 1.90 1.79 3k1aA1 ARG 439 HB3 0.08 -0.03 -0.17 -0.04 1.80 1.64 3k1aA1 ARG 439 HG2 -0.02 0.03 -0.32 -0.04 1.67 1.31 3k1aA1 ARG 439 HG3 -0.04 -0.01 -0.18 -0.04 1.67 1.40 3k1aA1 ARG 439 HD2 0.11 0.14 0.05 -0.04 3.22 3.48 3k1aA1 ARG 439 HD3 0.04 0.17 -0.09 -0.04 3.22 3.31 3k1aA1 GLU 440 H 0.17 0.22 0.03 -0.55 8.60 8.48 3k1aA1 GLU 440 HA 0.26 0.23 0.63 -0.75 4.29 4.66 3k1aA1 GLU 440 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 3k1aA1 GLU 440 HB3 0.05 -0.29 0.12 -0.04 1.99 1.83 3k1aA1 GLU 440 HG2 0.30 0.01 -0.13 -0.04 2.34 2.49 3k1aA1 GLU 440 HG3 0.19 0.17 -0.00 -0.04 2.34 2.66 3k1aA1 MET 441 H 0.15 0.78 0.33 -0.55 8.47 9.19 3k1aA1 MET 441 HA 0.53 0.21 0.71 -0.75 4.52 5.22 3k1aA1 MET 441 HB2 0.07 0.05 -0.16 -0.04 2.15 2.07 3k1aA1 MET 441 HB3 0.20 -0.09 0.06 -0.04 2.03 2.16 3k1aA1 MET 441 HG2 0.09 0.15 -0.18 -0.04 2.63 2.66 3k1aA1 MET 441 HG3 0.18 0.05 -0.10 -0.04 2.56 2.65 3k1aA1 MET 441 HE3 0.38 -0.02 -0.07 -0.04 2.10 2.35 3k1aA1 HIS 442 H 0.14 0.06 -0.04 -0.55 8.41 8.03 3k1aA1 HIS 442 HA -0.38 0.15 0.86 -0.75 4.63 4.52 3k1aA1 HIS 442 HB2 -0.10 -0.09 0.21 -0.04 3.26 3.25 3k1aA1 HIS 442 HB3 -0.16 0.07 0.03 -0.04 3.20 3.10 3k1aA1 HIS 442 HD2 0.03 0.15 -0.29 -0.04 6.97 6.81 3k1aA1 HIS 442 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 3k1aA1 SER 443 H -0.07 0.03 0.08 -0.55 8.46 7.95 3k1aA1 SER 443 HA -0.29 0.14 0.44 -0.75 4.49 4.02 3k1aA1 SER 443 HB2 -0.14 0.15 0.17 -0.04 3.95 4.09 3k1aA1 SER 443 HB3 -0.09 0.02 0.14 -0.04 3.93 3.97 3k1aA1 TRP 444 H -0.11 0.00 -0.61 -0.55 7.97 6.71 3k1aA1 TRP 444 HA -0.22 0.20 0.20 -0.75 4.62 4.05 3k1aA1 TRP 444 HB2 -0.31 0.35 0.05 -0.04 3.23 3.28 3k1aA1 TRP 444 HB3 -0.65 -0.02 -0.12 -0.04 3.23 2.41 3k1aA1 TRP 444 HD1 -0.35 0.19 -0.10 -0.04 7.22 6.92 3k1aA1 TRP 444 HE1 -0.25 -0.12 0.05 -0.04 10.20 9.84 3k1aA1 TRP 444 HE3 -0.10 0.18 -0.03 -0.04 7.59 7.59 3k1aA1 TRP 444 HZ2 0.32 -0.13 -0.04 -0.04 7.44 7.55 3k1aA1 TRP 444 HZ3 0.13 0.00 0.00 -0.04 7.13 7.22 3k1aA1 TRP 444 HH2 0.22 -0.08 -0.02 -0.04 7.19 7.26 3k1aA1 ASP 445 H -0.10 -0.15 -0.24 -0.55 8.40 7.37 3k1aA1 ASP 445 HA -0.59 -0.05 0.25 -0.75 4.63 3.48 3k1aA1 ASP 445 HB2 0.10 -0.00 -0.21 -0.04 2.71 2.56 3k1aA1 ASP 445 HB3 0.10 0.15 0.24 -0.04 2.70 3.15 3k1aA1 TYR 446 H -0.36 0.18 -0.37 -0.55 8.29 7.19 3k1aA1 TYR 446 HA 0.10 -0.00 0.28 -0.75 4.56 4.18 3k1aA1 TYR 446 HB2 0.11 0.18 0.06 -0.04 3.06 3.37 3k1aA1 TYR 446 HB3 0.11 -0.01 0.13 -0.04 2.98 3.17 3k1aA1 TYR 446 HD2 0.10 0.14 -0.12 -0.04 7.15 7.23 3k1aA1 TYR 446 HE2 0.10 0.03 -0.01 -0.04 6.85 6.93 3k1aA1 SER 447 H 0.11 0.23 -0.49 -0.55 8.46 7.76 3k1aA1 SER 447 HA 0.15 0.18 0.78 -0.75 4.49 4.84 3k1aA1 SER 447 HB2 0.15 0.06 -0.05 -0.04 3.95 4.06 3k1aA1 SER 447 HB3 0.15 0.17 0.03 -0.04 3.93 4.23 3k1aA1 GLY 448 H 0.13 0.13 0.09 -0.55 8.43 8.24 3k1aA1 GLY 448 HA2 0.09 0.14 0.10 -0.51 4.01 3.83 3k1aA1 GLY 448 HA3 -0.12 0.02 0.68 -0.51 4.01 4.08 3k1aA1 PRO 449 HA 0.01 0.09 0.30 -0.51 4.44 4.32 3k1aA1 PRO 449 HB2 0.06 -0.11 -0.14 -0.04 2.28 2.05 3k1aA1 PRO 449 HB3 0.04 -0.15 -0.45 -0.04 2.02 1.42 3k1aA1 PRO 449 HG2 0.11 0.01 -0.14 -0.04 2.03 1.97 3k1aA1 PRO 449 HG3 0.15 -0.00 -0.09 -0.04 2.03 2.05 3k1aA1 PRO 449 HD2 0.13 0.13 0.11 -0.04 3.68 4.01 3k1aA1 PRO 449 HD3 0.15 0.30 0.37 -0.04 3.65 4.43 3k1aA1 TYR 450 H -0.10 0.03 0.14 -0.55 8.29 7.81 3k1aA1 TYR 450 HA -0.19 0.38 0.80 -0.75 4.56 4.80 3k1aA1 TYR 450 HB2 -0.91 -0.07 0.03 -0.04 3.06 2.07 3k1aA1 TYR 450 HB3 -0.35 -0.02 0.03 -0.04 2.98 2.60 3k1aA1 TYR 450 HD2 -0.91 0.07 -0.31 -0.04 7.15 5.96 3k1aA1 TYR 450 HE2 -0.15 0.03 -0.18 -0.04 6.85 6.51 3k1aA1 HIS 451 H 0.05 -0.08 0.07 -0.55 8.41 7.91 3k1aA1 HIS 451 HA -0.34 0.22 0.59 -0.75 4.63 4.34 3k1aA1 HIS 451 HB2 -0.05 -0.03 0.16 -0.04 3.26 3.30 3k1aA1 HIS 451 HB3 -0.07 0.07 -0.04 -0.04 3.20 3.12 3k1aA1 HIS 451 HD2 -0.68 0.04 -0.24 -0.04 6.97 6.05 3k1aA1 HIS 451 HE1 -0.15 -0.04 -0.03 -0.04 7.75 7.48 3k1aA1 GLY 452 H -0.23 0.65 0.32 -0.55 8.43 8.62 3k1aA1 GLY 452 HA2 -0.67 0.07 0.32 -0.51 4.01 3.22 3k1aA1 GLY 452 HA3 -0.22 0.15 0.36 -0.51 4.01 3.79 3k1aA1 PHE 453 H -0.40 0.22 0.17 -0.55 8.34 7.77 3k1aA1 PHE 453 HA -0.07 0.10 0.54 -0.75 4.62 4.43 3k1aA1 PHE 453 HB2 -0.50 0.01 0.14 -0.04 3.15 2.76 3k1aA1 PHE 453 HB3 0.05 0.07 0.03 -0.04 3.06 3.16 3k1aA1 PHE 453 HD2 -0.55 0.00 0.02 -0.04 7.28 6.70 3k1aA1 PHE 453 HE2 -0.35 0.03 -0.06 -0.04 7.38 6.96 3k1aA1 PHE 453 HZ -0.13 0.04 -0.08 -0.04 7.32 7.11 3k1aA1 ASP 454 H 0.06 0.12 0.03 -0.55 8.40 8.06 3k1aA1 ASP 454 HA 0.17 0.13 0.47 -0.75 4.63 4.65 3k1aA1 ASP 454 HB2 0.10 -0.02 0.06 -0.04 2.71 2.81 3k1aA1 ASP 454 HB3 0.13 0.08 -0.01 -0.04 2.70 2.85 3k1aA1 GLY 455 H 0.05 0.11 -0.59 -0.55 8.43 7.45 3k1aA1 GLY 455 HA2 0.08 0.30 0.25 -0.51 4.01 4.14 3k1aA1 GLY 455 HA3 0.05 -0.00 -0.50 -0.51 4.01 3.05 3k1aA1 PHE 456 H 0.16 0.32 -0.37 -0.55 8.34 7.89 3k1aA1 PHE 456 HA -0.09 0.00 0.39 -0.75 4.62 4.16 3k1aA1 PHE 456 HB2 -0.10 -0.04 0.14 -0.04 3.15 3.11 3k1aA1 PHE 456 HB3 0.07 0.15 0.11 -0.04 3.06 3.35 3k1aA1 PHE 456 HD2 0.01 -0.03 0.02 -0.04 7.28 7.25 3k1aA1 PHE 456 HE2 0.14 0.15 0.01 -0.04 7.38 7.64 3k1aA1 PHE 456 HZ 0.11 0.15 -0.15 -0.04 7.32 7.39 3k1aA1 ALA 457 H 0.14 0.29 -0.33 -0.55 8.40 7.96 3k1aA1 ALA 457 HA -0.09 0.06 0.45 -0.75 4.34 4.00 3k1aA1 ALA 457 HB3 0.10 0.05 0.05 -0.04 1.41 1.57 3k1aA1 ILE 458 H -0.00 0.28 -0.28 -0.55 8.25 7.69 3k1aA1 ILE 458 HA -0.05 0.05 0.39 -0.75 4.18 3.81 3k1aA1 ILE 458 HB 0.08 0.27 0.21 -0.04 1.89 2.41 3k1aA1 ILE 458 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.47 3k1aA1 ILE 458 HG13 0.06 0.06 0.09 -0.04 1.21 1.38 3k1aA1 ILE 458 HG23 0.15 -0.03 -0.07 -0.04 0.93 0.94 3k1aA1 ILE 458 HD13 0.11 0.02 -0.19 -0.04 0.88 0.77 3k1aA1 PHE 459 H -0.20 0.69 0.05 -0.55 8.34 8.33 3k1aA1 PHE 459 HA -1.31 -0.03 0.45 -0.75 4.62 2.97 3k1aA1 PHE 459 HB2 -0.95 -0.05 0.11 -0.04 3.15 2.22 3k1aA1 PHE 459 HB3 -0.53 0.09 0.19 -0.04 3.06 2.77 3k1aA1 PHE 459 HD2 -0.93 0.02 -0.08 -0.04 7.28 6.25 3k1aA1 PHE 459 HE2 -0.45 0.07 -0.23 -0.04 7.38 6.73 3k1aA1 PHE 459 HZ -1.87 0.01 -0.20 -0.04 7.32 5.22 3k1aA1 ALA 460 H -0.48 0.68 -0.17 -0.55 8.40 7.89 3k1aA1 ALA 460 HA -0.63 -0.00 0.26 -0.75 4.34 3.21 3k1aA1 ALA 460 HB3 -0.65 0.03 0.06 -0.04 1.41 0.81 3k1aA1 ARG 461 H -0.57 0.50 -0.11 -0.55 8.46 7.72 3k1aA1 ARG 461 HA -0.88 0.06 0.47 -0.75 4.34 3.24 3k1aA1 ARG 461 HB2 -0.11 -0.03 0.09 -0.04 1.90 1.82 3k1aA1 ARG 461 HB3 -0.36 0.04 0.12 -0.04 1.80 1.57 3k1aA1 ARG 461 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 3k1aA1 ARG 461 HG3 -0.17 0.19 0.13 -0.04 1.67 1.78 3k1aA1 ARG 461 HD2 -0.03 0.00 -0.21 -0.04 3.22 2.94 3k1aA1 ARG 461 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3k1aA1 ASP 462 H -0.33 0.51 -0.26 -0.55 8.40 7.76 3k1aA1 ASP 462 HA -0.07 0.03 0.55 -0.75 4.63 4.39 3k1aA1 ASP 462 HB2 -0.29 0.15 0.21 -0.04 2.71 2.74 3k1aA1 ASP 462 HB3 -0.04 -0.10 -0.06 -0.04 2.70 2.46 3k1aA1 MET 463 H -0.51 0.61 -0.02 -0.55 8.47 8.00 3k1aA1 MET 463 HA -0.19 -0.03 0.38 -0.75 4.52 3.93 3k1aA1 MET 463 HB2 -0.44 0.12 0.07 -0.04 2.15 1.86 3k1aA1 MET 463 HB3 -0.21 0.02 -0.06 -0.04 2.03 1.73 3k1aA1 MET 463 HG2 -1.38 0.16 -0.06 -0.04 2.63 1.31 3k1aA1 MET 463 HG3 -0.82 -0.03 -0.11 -0.04 2.56 1.56 3k1aA1 MET 463 HE3 -0.36 -0.04 -0.17 -0.04 2.10 1.48 3k1aA1 ASP 464 H -0.26 0.49 -0.19 -0.55 8.40 7.89 3k1aA1 ASP 464 HA -0.01 0.09 0.38 -0.75 4.63 4.33 3k1aA1 ASP 464 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 3k1aA1 ASP 464 HB3 -0.13 0.03 0.15 -0.04 2.70 2.71 3k1aA1 MET 465 H -0.05 0.47 -0.20 -0.55 8.47 8.14 3k1aA1 MET 465 HA 0.06 0.03 0.24 -0.75 4.52 4.10 3k1aA1 MET 465 HB2 0.05 -0.09 0.08 -0.04 2.15 2.16 3k1aA1 MET 465 HB3 0.01 0.17 0.17 -0.04 2.03 2.34 3k1aA1 MET 465 HG2 0.00 0.06 0.21 -0.04 2.63 2.86 3k1aA1 MET 465 HG3 0.07 0.02 -0.22 -0.04 2.56 2.39 3k1aA1 MET 465 HE3 0.03 0.01 -0.06 -0.04 2.10 2.05 3k1aA1 THR 466 H 0.04 0.28 -0.44 -0.55 8.28 7.62 3k1aA1 THR 466 HA 0.28 0.05 0.66 -0.75 4.39 4.63 3k1aA1 THR 466 HB 0.06 0.08 0.11 -0.04 4.32 4.53 3k1aA1 THR 466 HG23 0.20 0.02 -0.20 -0.04 1.22 1.19 3k1aA1 LEU 467 H 0.02 0.50 0.09 -0.55 8.37 8.43 3k1aA1 LEU 467 HA -0.13 0.03 0.45 -0.75 4.35 3.96 3k1aA1 LEU 467 HB2 -0.06 -0.09 0.13 -0.04 1.64 1.58 3k1aA1 LEU 467 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 3k1aA1 LEU 467 HG -0.03 0.06 -0.08 -0.04 1.64 1.56 3k1aA1 LEU 467 HD13 -0.13 0.02 0.11 -0.04 0.93 0.89 3k1aA1 LEU 467 HD23 -0.05 -0.05 -0.09 -0.04 0.89 0.65 3k1aA1 ASN 468 H 0.09 0.49 -0.22 -0.55 8.53 8.33 3k1aA1 ASN 468 HA 0.12 0.17 0.74 -0.75 4.76 5.04 3k1aA1 ASN 468 HB2 0.08 0.14 0.09 -0.04 2.88 3.15 3k1aA1 ASN 468 HB3 0.07 -0.11 0.17 -0.04 2.79 2.89 3k1aA1 ASN 468 HD21 0.04 0.51 0.10 -0.04 7.03 7.64 3k1aA1 ASN 468 HD22 0.06 -0.10 0.05 -0.04 7.74 7.70 3k1aA1 ASN 469 H 0.36 0.43 -0.48 -0.55 8.53 8.30 3k1aA1 ASN 469 HA 0.10 0.08 0.49 -0.75 4.76 4.68 3k1aA1 ASN 469 HB2 0.26 0.25 0.34 -0.04 2.88 3.68 3k1aA1 ASN 469 HB3 0.00 -0.14 0.14 -0.04 2.79 2.76 3k1aA1 ASN 469 HD21 0.02 -0.14 0.08 -0.04 7.03 6.95 3k1aA1 ASN 469 HD22 0.08 0.44 0.17 -0.04 7.74 8.39 3k1aA1 PRO 470 HA 0.04 0.13 0.51 -0.51 4.44 4.61 3k1aA1 PRO 470 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.20 3k1aA1 PRO 470 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 3k1aA1 PRO 470 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 3k1aA1 PRO 470 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 3k1aA1 PRO 470 HD2 0.02 0.08 0.30 -0.04 3.68 4.03 3k1aA1 PRO 470 HD3 0.04 0.24 0.25 -0.04 3.65 4.14 3k1aA1 CYS 471 H -0.22 0.12 -0.29 -0.55 8.50 7.56 3k1aA1 CYS 471 HA -0.18 0.05 0.31 -0.75 4.58 4.01 3k1aA1 CYS 471 HB2 -0.44 0.01 0.04 -0.04 2.97 2.54 3k1aA1 CYS 471 HB3 -0.31 -0.04 0.07 -0.04 2.97 2.65 3k1aA1 TRP 472 H -0.16 0.39 -0.37 -0.55 7.97 7.29 3k1aA1 TRP 472 HA 0.02 0.07 0.40 -0.75 4.62 4.35 3k1aA1 TRP 472 HB2 0.02 0.13 0.06 -0.04 3.23 3.40 3k1aA1 TRP 472 HB3 0.02 0.09 0.14 -0.04 3.23 3.44 3k1aA1 TRP 472 HD1 0.02 0.16 0.08 -0.04 7.22 7.44 3k1aA1 TRP 472 HE1 0.04 0.14 0.14 -0.04 10.20 10.48 3k1aA1 TRP 472 HE3 0.03 0.06 -0.06 -0.04 7.59 7.58 3k1aA1 TRP 472 HZ2 0.09 -0.10 0.02 -0.04 7.44 7.40 3k1aA1 TRP 472 HZ3 0.05 0.19 -0.06 -0.04 7.13 7.27 3k1aA1 TRP 472 HH2 0.09 -0.13 -0.06 -0.04 7.19 7.05 3k1aA1 LYS 473 H 0.09 0.34 -0.25 -0.55 8.42 8.05 3k1aA1 LYS 473 HA 0.09 0.13 0.71 -0.75 4.32 4.50 3k1aA1 LYS 473 HB2 0.03 0.11 0.09 -0.04 1.87 2.07 3k1aA1 LYS 473 HB3 0.04 -0.07 0.14 -0.04 1.79 1.86 3k1aA1 LYS 473 HG2 0.10 0.04 0.02 -0.04 1.46 1.58 3k1aA1 LYS 473 HG3 0.05 -0.05 0.05 -0.04 1.46 1.48 3k1aA1 LYS 473 HD2 0.05 -0.05 0.06 -0.04 1.69 1.71 3k1aA1 LYS 473 HD3 0.09 0.07 -0.04 -0.04 1.68 1.76 3k1aA1 LYS 473 HE2 0.08 0.08 -0.02 -0.04 2.99 3.09 3k1aA1 LYS 473 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96 3k1aA1 LYS 474 H 0.01 0.38 -0.43 -0.55 8.42 7.82 3k1aA1 LYS 474 HA -0.03 0.19 0.67 -0.75 4.32 4.40 3k1aA1 LYS 474 HB2 -0.07 0.11 0.07 -0.04 1.87 1.95 3k1aA1 LYS 474 HB3 -0.05 -0.06 0.12 -0.04 1.79 1.76 3k1aA1 LYS 474 HG2 -0.02 0.06 -0.12 -0.04 1.46 1.34 3k1aA1 LYS 474 HG3 -0.04 -0.07 -0.05 -0.04 1.46 1.26 3k1aA1 LYS 474 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.55 3k1aA1 LYS 474 HD3 -0.01 0.13 -0.23 -0.04 1.68 1.53 3k1aA1 LYS 474 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 3k1aA1 LYS 474 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 3k1aA1 LEU 475 H 0.03 0.21 -0.24 -0.55 8.37 7.83 3k1aA1 LEU 475 HA -0.01 0.05 0.42 -0.75 4.35 4.06 3k1aA1 LEU 475 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 3k1aA1 LEU 475 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.56 3k1aA1 LEU 475 HG 0.21 0.06 0.03 -0.04 1.64 1.90 3k1aA1 LEU 475 HD13 0.10 0.02 0.02 -0.04 0.93 1.02 3k1aA1 LEU 475 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.96 3k1aA1 GLN 476 H -0.04 0.12 -0.11 -0.55 8.47 7.90 3k1aA1 GLN 476 HA -0.11 0.10 0.72 -0.75 4.36 4.31 3k1aA1 GLN 476 HB2 -0.05 0.01 0.03 -0.04 2.15 2.10 3k1aA1 GLN 476 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 3k1aA1 GLN 476 HG2 -0.12 0.11 -0.23 -0.04 2.40 2.12 3k1aA1 GLN 476 HG3 -0.13 -0.06 0.07 -0.04 2.39 2.23 3k1aA1 GLN 476 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 3k1aA1 GLN 476 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 3k1aA1 ALA 477 H -0.31 0.14 0.17 -0.55 8.40 7.85 3k1aA1 ALA 477 HA -0.49 0.20 0.54 -0.75 4.34 3.84 3k1aA1 ALA 477 HB3 -1.35 -0.00 0.09 -0.04 1.41 0.11 3k1aA1 PRO 478 HA -0.08 0.15 0.35 -0.51 4.44 4.36 3k1aA1 PRO 478 HB2 0.12 0.00 0.06 -0.04 2.28 2.42 3k1aA1 PRO 478 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 3k1aA1 PRO 478 HG2 0.26 -0.01 0.04 -0.04 2.03 2.28 3k1aA1 PRO 478 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 3k1aA1 PRO 478 HD2 -0.63 0.04 0.20 -0.04 3.68 3.25 3k1aA1 PRO 478 HD3 -0.21 0.27 0.23 -0.04 3.65 3.90 3k1aA1 TRP 479 H -0.60 0.02 -0.60 -0.55 7.97 6.24 3k1aA1 TRP 479 HA 0.01 0.23 0.79 -0.75 4.62 4.89 3k1aA1 TRP 479 HB2 0.00 0.00 0.14 -0.04 3.23 3.33 3k1aA1 TRP 479 HB3 0.00 0.01 -0.03 -0.04 3.23 3.17 3k1aA1 TRP 479 HD1 0.00 -0.02 -0.17 -0.04 7.22 6.99 3k1aA1 TRP 479 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 3k1aA1 TRP 479 HE3 0.00 0.00 -0.09 -0.04 7.59 7.46 3k1aA1 TRP 479 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 3k1aA1 TRP 479 HZ3 0.00 0.02 0.00 -0.04 7.13 7.11 3k1aA1 TRP 479 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 3k1aA1 GLU 480 H -0.27 0.65 -0.18 -0.55 8.60 8.26 3k1aA1 GLU 480 HA -0.17 0.10 0.19 -0.75 4.29 3.66 3k1aA1 GLU 480 HB2 0.04 0.18 -0.06 -0.04 2.09 2.22 3k1aA1 GLU 480 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 3k1aA1 GLU 480 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 3k1aA1 GLU 480 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28