============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 2 0.840 -7.986 -20.061 -48.462 -99.200 -91.000 TYR 16 0.840 2.150 -26.572 -38.049 -99.200 -91.000 TYR 25 0.840 1.760 -28.152 -49.225 -99.200 -91.000 PHE 30 1.000 -9.378 -18.199 -41.863 -99.200 -91.000 HIS 44 0.900 9.097 -8.181 -28.480 -99.200 -91.000 TYR 51 0.840 6.906 0.817 -25.705 -99.200 -91.000 PHE 58 1.000 7.051 -4.354 -24.495 -99.200 -91.000 TRP 86 1.040 -28.764 -2.468 -5.749 -99.200 -91.000 TRP6 86 1.020 -27.426 -4.408 -6.041 -99.200 -91.000 PHE 91 1.000 -19.270 -11.614 -0.758 -99.200 -91.000 PHE 92 1.000 -24.146 -9.351 -8.120 -99.200 -91.000 HIS 122 0.900 3.144 -10.672 -24.357 -99.200 -91.000 TRP 123 1.040 8.870 -13.604 -27.875 -99.200 -91.000 TRP6 123 1.020 10.035 -15.649 -28.087 -99.200 -91.000 PHE 130 1.000 11.786 -28.116 -23.017 -99.200 -91.000 TRP 150 1.040 14.038 -34.258 -29.308 -99.200 -91.000 TRP6 150 1.020 12.449 -32.525 -29.249 -99.200 -91.000 TYR 154 0.840 15.470 -28.309 -29.090 -99.200 -91.000 TYR 160 0.840 12.384 -22.253 -39.713 -99.200 -91.000 PHE 161 1.000 11.019 -18.314 -32.058 -99.200 -91.000 PHE 168 1.000 21.413 -8.495 -24.239 -99.200 -91.000 HIS 174 0.900 25.734 -11.278 -20.108 -99.200 -91.000 TYR 185 0.840 26.765 -21.557 -7.688 -99.200 -91.000 PHE 191 1.000 25.951 -19.835 -12.891 -99.200 -91.000 PHE 205 1.000 16.000 -0.969 -31.970 -99.200 -91.000 TRP 208 1.040 14.303 -7.153 -27.678 -99.200 -91.000 TRP6 208 1.020 15.615 -8.618 -26.375 -99.200 -91.000 PHE 215 1.000 4.810 -16.398 -43.959 -99.200 -91.000 PHE 230 1.000 0.010 -16.103 -44.876 -99.200 -91.000 PHE 233 1.000 -8.391 -14.390 -45.329 -99.200 -91.000 HIS 254 0.900 -19.242 -24.306 -39.632 -99.200 -91.000 HIS 256 0.900 -18.702 -13.992 -35.068 -99.200 -91.000 PHE 264 1.000 -18.378 -15.289 -44.367 -99.200 -91.000 TYR 271 0.840 -9.583 -28.465 -42.281 -99.200 -91.000 HIS 279 0.900 -8.616 -18.943 -26.147 -99.200 -91.000 PHE 289 1.000 -11.558 -33.573 -32.175 -99.200 -91.000 TYR 310 0.840 -2.615 -37.720 -18.174 -99.200 -91.000 PHE 318 1.000 10.633 -10.718 -9.396 -99.200 -91.000 TYR 346 0.840 37.836 12.199 -10.491 -99.200 -91.000 TYR 350 0.840 42.350 1.859 -19.503 -99.200 -91.000 HIS 359 0.900 37.674 -5.546 -14.770 -99.200 -91.000 TRP 362 1.040 35.831 -5.180 -24.195 -99.200 -91.000 TRP6 362 1.020 33.827 -4.933 -22.984 -99.200 -91.000 TRP 363 1.040 35.381 -3.759 -17.209 -99.200 -91.000 TRP6 363 1.020 33.919 -5.554 -16.702 -99.200 -91.000 HIS 370 0.900 29.463 6.414 -15.742 -99.200 -91.000 HIS 374 0.900 27.875 11.247 -17.732 -99.200 -91.000 PHE 383 1.000 24.675 7.706 -16.254 -99.200 -91.000 PHE 394 1.000 15.627 -29.663 -15.510 -99.200 -91.000 HIS 398 0.900 22.010 -26.902 -11.897 -99.200 -91.000 TRP 400 1.040 16.612 -24.943 -9.821 -99.200 -91.000 TRP6 400 1.020 16.380 -26.564 -8.136 -99.200 -91.000 HIS 401 0.900 15.696 -21.386 -18.104 -99.200 -91.000 HIS 405 0.900 15.409 -12.204 -16.813 -99.200 -91.000 TRP 420 1.040 18.745 -12.662 -8.803 -99.200 -91.000 TRP6 420 1.020 20.653 -14.060 -8.965 -99.200 -91.000 PHE 422 1.000 17.150 -19.692 -9.532 -99.200 -91.000 PHE 423 1.000 11.443 -19.097 -15.643 -99.200 -91.000 TRP 435 1.040 -13.264 -28.391 -15.637 -99.200 -91.000 TRP6 435 1.020 -15.389 -27.455 -15.410 -99.200 -91.000 PHE 436 1.000 -11.953 -25.339 -22.755 -99.200 -91.000 TYR 444 0.840 -13.267 -12.734 -28.610 -99.200 -91.000 PHE 451 1.000 -6.449 -22.847 -16.285 -99.200 -91.000 PHE 453 1.000 -1.471 -26.976 -11.928 -99.200 -91.000 PHE 455 1.000 2.274 -25.236 -9.038 -99.200 -91.000 PHE 481 1.000 16.649 -12.171 -0.759 -99.200 -91.000 PHE 489 1.000 7.277 -21.021 -4.436 -99.200 -91.000 HIS 497 0.900 7.597 -20.471 -19.495 -99.200 -91.000 HIS 502 0.900 -2.435 -29.042 -28.018 -99.200 -91.000 PHE 506 1.000 7.285 -42.561 -29.524 -99.200 -91.000 PHE 522 1.000 -2.178 -40.726 -31.227 -99.200 -91.000 PHE 524 1.000 -10.586 -36.670 -36.263 -99.200 -91.000 PHE 528 1.000 -1.186 -32.831 -39.741 -99.200 -91.000 TYR 539 0.840 7.214 -27.619 -20.374 -99.200 -91.000 TYR 557 0.840 2.123 -37.257 -41.757 -99.200 -91.000 PHE 562 1.000 -2.292 -34.133 -46.045 -99.200 -91.000 PHE 567 1.000 0.252 -19.075 -58.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4lB1 LYS 46 HA -0.04 0.13 0.33 -0.75 4.32 3.99 3k4lB1 LYS 46 HB2 -0.05 -0.06 0.04 -0.04 1.87 1.76 3k4lB1 LYS 46 HB3 -0.12 -0.04 0.05 -0.04 1.79 1.64 3k4lB1 LYS 46 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.24 3k4lB1 LYS 46 HG3 -0.07 0.00 -0.41 -0.04 1.46 0.94 3k4lB1 LYS 46 HD2 0.01 0.14 -0.19 -0.04 1.69 1.61 3k4lB1 LYS 46 HD3 0.01 -0.07 -0.12 -0.04 1.68 1.47 3k4lB1 LYS 46 HE2 0.03 -0.03 -0.22 -0.04 2.99 2.73 3k4lB1 LYS 46 HE3 0.03 -0.04 -0.12 -0.04 2.99 2.82 3k4lB1 TYR 47 H 0.07 0.58 0.30 -0.55 8.29 8.69 3k4lB1 TYR 47 HA -0.03 0.14 0.79 -0.75 4.56 4.71 3k4lB1 TYR 47 HB2 -0.04 -0.03 -0.14 -0.04 3.06 2.81 3k4lB1 TYR 47 HB3 -0.05 0.09 0.00 -0.04 2.98 2.98 3k4lB1 TYR 47 HD2 -0.01 0.00 -0.24 -0.04 7.15 6.87 3k4lB1 TYR 47 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 3k4lB1 ASP 48 H 0.11 0.35 0.30 -0.55 8.40 8.62 3k4lB1 ASP 48 HA 0.06 0.04 0.69 -0.75 4.63 4.66 3k4lB1 ASP 48 HB2 0.16 0.07 0.23 -0.04 2.71 3.13 3k4lB1 ASP 48 HB3 0.26 0.05 0.06 -0.04 2.70 3.03 3k4lB1 VAL 49 H 0.04 0.50 0.20 -0.55 8.24 8.43 3k4lB1 VAL 49 HA -0.18 0.28 1.05 -0.75 4.13 4.52 3k4lB1 VAL 49 HB -0.08 -0.05 -0.07 -0.04 2.12 1.87 3k4lB1 VAL 49 HG13 -0.18 -0.01 -0.28 -0.04 0.97 0.46 3k4lB1 VAL 49 HG23 -0.23 -0.01 -0.26 -0.04 0.95 0.41 3k4lB1 VAL 50 H -0.25 0.68 0.31 -0.55 8.24 8.43 3k4lB1 VAL 50 HA -0.12 0.37 0.92 -0.75 4.13 4.54 3k4lB1 VAL 50 HB 0.17 -0.04 -0.03 -0.04 2.12 2.18 3k4lB1 VAL 50 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 3k4lB1 VAL 50 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 3k4lB1 ILE 51 H -0.06 0.62 0.33 -0.55 8.25 8.59 3k4lB1 ILE 51 HA -0.10 0.27 1.03 -0.75 4.18 4.62 3k4lB1 ILE 51 HB -0.05 -0.05 0.07 -0.04 1.89 1.83 3k4lB1 ILE 51 HG12 -0.18 -0.02 -0.14 -0.04 1.49 1.10 3k4lB1 ILE 51 HG13 -0.12 -0.02 -0.48 -0.04 1.21 0.55 3k4lB1 ILE 51 HG23 -0.09 0.00 -0.21 -0.04 0.93 0.58 3k4lB1 ILE 51 HD13 -0.05 0.03 -0.25 -0.04 0.88 0.57 3k4lB1 VAL 52 H -0.04 0.67 0.33 -0.55 8.24 8.65 3k4lB1 VAL 52 HA 0.10 0.13 0.86 -0.75 4.13 4.47 3k4lB1 VAL 52 HB -0.02 -0.11 0.28 -0.04 2.12 2.23 3k4lB1 VAL 52 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 3k4lB1 VAL 52 HG23 0.04 0.03 -0.11 -0.04 0.95 0.88 3k4lB1 GLY 53 H 0.05 0.82 0.27 -0.55 8.43 9.02 3k4lB1 GLY 53 HA2 0.01 -0.12 0.46 -0.51 4.01 3.85 3k4lB1 GLY 53 HA3 0.00 0.30 0.59 -0.51 4.01 4.40 3k4lB1 SER 54 H 0.01 0.06 0.14 -0.55 8.46 8.13 3k4lB1 SER 54 HA 0.02 0.30 0.73 -0.75 4.49 4.79 3k4lB1 SER 54 HB2 0.05 0.13 0.07 -0.04 3.95 4.16 3k4lB1 SER 54 HB3 0.04 0.09 -0.14 -0.04 3.93 3.88 3k4lB1 GLY 55 H -0.01 0.11 -0.14 -0.55 8.43 7.85 3k4lB1 GLY 55 HA2 -0.05 0.22 0.27 -0.51 4.01 3.95 3k4lB1 GLY 55 HA3 -0.04 -0.01 0.28 -0.51 4.01 3.73 3k4lB1 PRO 56 HA -0.07 0.18 0.33 -0.51 4.44 4.36 3k4lB1 PRO 56 HB2 -0.03 0.11 -0.08 -0.04 2.28 2.24 3k4lB1 PRO 56 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 3k4lB1 PRO 56 HG2 -0.11 -0.03 0.06 -0.04 2.03 1.91 3k4lB1 PRO 56 HG3 -0.38 0.08 0.08 -0.04 2.03 1.77 3k4lB1 PRO 56 HD2 -0.12 -0.00 0.24 -0.04 3.68 3.76 3k4lB1 PRO 56 HD3 -0.19 0.23 0.28 -0.04 3.65 3.92 3k4lB1 ILE 57 H -0.04 0.02 -0.29 -0.55 8.25 7.39 3k4lB1 ILE 57 HA -0.01 0.20 0.59 -0.75 4.18 4.20 3k4lB1 ILE 57 HB 0.04 -0.02 -0.04 -0.04 1.89 1.82 3k4lB1 ILE 57 HG12 -0.01 -0.07 -0.03 -0.04 1.49 1.34 3k4lB1 ILE 57 HG13 0.03 -0.09 -0.07 -0.04 1.21 1.03 3k4lB1 ILE 57 HG23 0.12 0.02 -0.17 -0.04 0.93 0.86 3k4lB1 ILE 57 HD13 -0.01 0.07 -0.27 -0.04 0.88 0.63 3k4lB1 GLY 58 H 0.01 0.04 -0.19 -0.55 8.43 7.74 3k4lB1 GLY 58 HA2 0.02 0.04 0.31 -0.51 4.01 3.88 3k4lB1 GLY 58 HA3 -0.01 0.30 0.22 -0.51 4.01 4.01 3k4lB1 CYS 59 H -0.02 0.47 -0.39 -0.55 8.50 8.01 3k4lB1 CYS 59 HA -0.11 0.02 0.37 -0.75 4.58 4.10 3k4lB1 CYS 59 HB2 -0.05 -0.02 -0.03 -0.04 2.97 2.84 3k4lB1 CYS 59 HB3 -0.01 0.05 -0.10 -0.04 2.97 2.87 3k4lB1 THR 60 H -0.06 0.25 -0.49 -0.55 8.28 7.43 3k4lB1 THR 60 HA -0.16 0.10 0.50 -0.75 4.39 4.08 3k4lB1 THR 60 HB -0.10 0.07 0.13 -0.04 4.32 4.38 3k4lB1 THR 60 HG23 -0.08 0.02 -0.15 -0.04 1.22 0.97 3k4lB1 TYR 61 H 0.12 0.37 -0.11 -0.55 8.29 8.11 3k4lB1 TYR 61 HA -0.17 0.06 0.48 -0.75 4.56 4.17 3k4lB1 TYR 61 HB2 -0.14 0.13 0.09 -0.04 3.06 3.11 3k4lB1 TYR 61 HB3 -0.17 -0.01 -0.11 -0.04 2.98 2.65 3k4lB1 TYR 61 HD2 -0.16 0.10 -0.09 -0.04 7.15 6.96 3k4lB1 TYR 61 HE2 -0.17 -0.04 -0.15 -0.04 6.85 6.45 3k4lB1 ALA 62 H -0.16 0.45 -0.27 -0.55 8.40 7.87 3k4lB1 ALA 62 HA -0.33 -0.00 0.33 -0.75 4.34 3.58 3k4lB1 ALA 62 HB3 -0.80 0.01 -0.04 -0.04 1.41 0.53 3k4lB1 ARG 63 H -0.44 0.72 -0.19 -0.55 8.46 7.99 3k4lB1 ARG 63 HA -0.41 -0.03 0.35 -0.75 4.34 3.50 3k4lB1 ARG 63 HB2 -0.29 0.15 0.10 -0.04 1.90 1.82 3k4lB1 ARG 63 HB3 -0.36 -0.00 0.13 -0.04 1.80 1.52 3k4lB1 ARG 63 HG2 -0.28 -0.07 -0.14 -0.04 1.67 1.13 3k4lB1 ARG 63 HG3 -0.18 0.03 0.12 -0.04 1.67 1.60 3k4lB1 ARG 63 HD2 -0.83 0.14 0.10 -0.04 3.22 2.58 3k4lB1 ARG 63 HD3 -1.47 -0.09 -0.01 -0.04 3.22 1.61 3k4lB1 GLU 64 H -0.22 0.52 -0.21 -0.55 8.60 8.14 3k4lB1 GLU 64 HA -0.08 0.04 0.40 -0.75 4.29 3.89 3k4lB1 GLU 64 HB2 -0.17 0.04 0.11 -0.04 2.09 2.03 3k4lB1 GLU 64 HB3 -0.10 -0.02 -0.03 -0.04 1.99 1.79 3k4lB1 GLU 64 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 3k4lB1 GLU 64 HG3 -0.11 0.00 -0.03 -0.04 2.34 2.16 3k4lB1 LEU 65 H -0.17 0.69 -0.08 -0.55 8.37 8.26 3k4lB1 LEU 65 HA -0.01 0.09 0.39 -0.75 4.35 4.06 3k4lB1 LEU 65 HB2 -0.13 0.04 -0.00 -0.04 1.64 1.51 3k4lB1 LEU 65 HB3 -0.23 -0.06 -0.07 -0.04 1.64 1.24 3k4lB1 LEU 65 HG -0.15 0.11 0.05 -0.04 1.64 1.60 3k4lB1 LEU 65 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.53 3k4lB1 LEU 65 HD23 -0.36 0.00 -0.13 -0.04 0.89 0.36 3k4lB1 VAL 66 H -0.19 0.64 0.03 -0.55 8.24 8.17 3k4lB1 VAL 66 HA 0.04 0.19 0.62 -0.75 4.13 4.22 3k4lB1 VAL 66 HB -0.30 0.18 0.08 -0.04 2.12 2.03 3k4lB1 VAL 66 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 3k4lB1 VAL 66 HG23 -0.15 -0.01 0.01 -0.04 0.95 0.76 3k4lB1 GLY 67 H -0.07 0.41 -0.36 -0.55 8.43 7.87 3k4lB1 GLY 67 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 3k4lB1 GLY 67 HA3 -0.01 0.12 0.29 -0.51 4.01 3.90 3k4lB1 ALA 68 H 0.07 0.23 -0.34 -0.55 8.40 7.82 3k4lB1 ALA 68 HA 0.05 0.05 0.62 -0.75 4.34 4.30 3k4lB1 ALA 68 HB3 0.24 0.00 0.13 -0.04 1.41 1.74 3k4lB1 GLY 69 H 0.07 0.35 -0.49 -0.55 8.43 7.82 3k4lB1 GLY 69 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 3k4lB1 GLY 69 HA3 -0.04 0.07 0.61 -0.51 4.01 4.15 3k4lB1 TYR 70 H 0.22 0.48 0.05 -0.55 8.29 8.49 3k4lB1 TYR 70 HA -0.01 -0.01 0.61 -0.75 4.56 4.40 3k4lB1 TYR 70 HB2 -0.03 0.01 -0.12 -0.04 3.06 2.88 3k4lB1 TYR 70 HB3 -0.03 -0.09 -0.09 -0.04 2.98 2.73 3k4lB1 TYR 70 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 3k4lB1 TYR 70 HE2 0.05 -0.03 -0.31 -0.04 6.85 6.52 3k4lB1 LYS 71 H 0.04 0.05 0.22 -0.55 8.42 8.18 3k4lB1 LYS 71 HA 0.01 0.22 0.77 -0.75 4.32 4.57 3k4lB1 LYS 71 HB2 -0.08 0.13 0.16 -0.04 1.87 2.04 3k4lB1 LYS 71 HB3 0.03 -0.28 0.30 -0.04 1.79 1.80 3k4lB1 LYS 71 HG2 0.19 -0.04 -0.16 -0.04 1.46 1.41 3k4lB1 LYS 71 HG3 -0.04 0.05 0.01 -0.04 1.46 1.43 3k4lB1 LYS 71 HD2 -0.13 0.03 0.03 -0.04 1.69 1.58 3k4lB1 LYS 71 HD3 -0.12 -0.02 0.11 -0.04 1.68 1.61 3k4lB1 LYS 71 HE2 -0.16 -0.06 -0.04 -0.04 2.99 2.69 3k4lB1 LYS 71 HE3 -0.13 -0.03 -0.00 -0.04 2.99 2.79 3k4lB1 VAL 72 H 0.07 0.71 0.23 -0.55 8.24 8.70 3k4lB1 VAL 72 HA -0.01 0.19 0.84 -0.75 4.13 4.40 3k4lB1 VAL 72 HB 0.21 0.05 0.13 -0.04 2.12 2.48 3k4lB1 VAL 72 HG13 0.04 -0.04 -0.29 -0.04 0.97 0.63 3k4lB1 VAL 72 HG23 0.03 0.02 -0.35 -0.04 0.95 0.62 3k4lB1 ALA 73 H -0.29 0.68 0.38 -0.55 8.40 8.61 3k4lB1 ALA 73 HA -0.73 0.20 0.85 -0.75 4.34 3.91 3k4lB1 ALA 73 HB3 -1.26 -0.00 0.06 -0.04 1.41 0.16 3k4lB1 MET 74 H -0.75 0.83 0.33 -0.55 8.47 8.33 3k4lB1 MET 74 HA -0.19 0.26 0.93 -0.75 4.52 4.77 3k4lB1 MET 74 HB2 0.09 0.02 -0.12 -0.04 2.15 2.09 3k4lB1 MET 74 HB3 -0.10 -0.01 0.00 -0.04 2.03 1.88 3k4lB1 MET 74 HG2 -0.01 -0.12 -0.52 -0.04 2.63 1.93 3k4lB1 MET 74 HG3 0.01 0.11 -0.24 -0.04 2.56 2.39 3k4lB1 MET 74 HE3 0.01 0.02 -0.29 -0.04 2.10 1.80 3k4lB1 PHE 75 H 0.07 0.69 0.34 -0.55 8.34 8.88 3k4lB1 PHE 75 HA 0.05 0.29 0.98 -0.75 4.62 5.19 3k4lB1 PHE 75 HB2 -0.01 -0.09 0.09 -0.04 3.15 3.09 3k4lB1 PHE 75 HB3 0.00 0.09 -0.01 -0.04 3.06 3.10 3k4lB1 PHE 75 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.15 3k4lB1 PHE 75 HE2 -0.28 0.02 -0.15 -0.04 7.38 6.92 3k4lB1 PHE 75 HZ -0.18 0.04 -0.15 -0.04 7.32 6.99 3k4lB1 ASP 76 H 0.12 0.67 0.27 -0.55 8.40 8.90 3k4lB1 ASP 76 HA 0.04 0.04 0.71 -0.75 4.63 4.66 3k4lB1 ASP 76 HB2 0.03 0.02 -0.08 -0.04 2.71 2.64 3k4lB1 ASP 76 HB3 0.03 0.15 -0.01 -0.04 2.70 2.83 3k4lB1 ILE 77 H -0.04 0.09 0.13 -0.55 8.25 7.88 3k4lB1 ILE 77 HA -0.05 0.08 0.21 -0.75 4.18 3.66 3k4lB1 ILE 77 HB -0.18 0.02 0.12 -0.04 1.89 1.81 3k4lB1 ILE 77 HG12 -0.40 0.03 -0.06 -0.04 1.49 1.02 3k4lB1 ILE 77 HG13 -0.23 -0.01 -0.07 -0.04 1.21 0.86 3k4lB1 ILE 77 HG23 -0.20 -0.01 -0.02 -0.04 0.93 0.65 3k4lB1 ILE 77 HD13 -0.88 0.02 -0.00 -0.04 0.88 -0.03 3k4lB1 GLY 78 H -0.02 -0.10 -0.29 -0.55 8.43 7.48 3k4lB1 GLY 78 HA2 0.02 0.30 0.54 -0.51 4.01 4.35 3k4lB1 GLY 78 HA3 0.01 -0.04 -0.19 -0.51 4.01 3.28 3k4lB1 GLU 79 H 0.03 0.27 0.17 -0.55 8.60 8.53 3k4lB1 GLU 79 HA 0.03 0.14 0.78 -0.75 4.29 4.48 3k4lB1 GLU 79 HB2 0.04 0.05 0.05 -0.04 2.09 2.18 3k4lB1 GLU 79 HB3 0.03 0.13 0.02 -0.04 1.99 2.13 3k4lB1 GLU 79 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 3k4lB1 GLU 79 HG3 0.04 -0.08 -0.37 -0.04 2.34 1.89 3k4lB1 ILE 80 H 0.03 0.20 0.16 -0.55 8.25 8.08 3k4lB1 ILE 80 HA 0.03 -0.02 0.66 -0.75 4.18 4.09 3k4lB1 ILE 80 HB 0.02 0.04 0.18 -0.04 1.89 2.10 3k4lB1 ILE 80 HG12 0.02 -0.03 0.02 -0.04 1.49 1.45 3k4lB1 ILE 80 HG13 0.02 -0.07 0.06 -0.04 1.21 1.18 3k4lB1 ILE 80 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 3k4lB1 ILE 80 HD13 0.00 0.04 0.02 -0.04 0.88 0.90 3k4lB1 ASP 81 H 0.04 0.06 0.18 -0.55 8.40 8.13 3k4lB1 ASP 81 HA 0.05 0.09 0.48 -0.75 4.63 4.50 3k4lB1 ASP 81 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 3k4lB1 ASP 81 HB3 0.04 0.05 -0.28 -0.04 2.70 2.47 3k4lB1 SER 82 H 0.05 0.06 0.09 -0.55 8.46 8.12 3k4lB1 SER 82 HA 0.10 0.28 0.82 -0.75 4.49 4.94 3k4lB1 SER 82 HB2 0.07 -0.11 0.13 -0.04 3.95 4.00 3k4lB1 SER 82 HB3 0.11 0.05 0.08 -0.04 3.93 4.12 3k4lB1 GLY 83 H 0.06 0.06 -0.19 -0.55 8.43 7.82 3k4lB1 GLY 83 HA2 0.05 0.03 0.26 -0.51 4.01 3.85 3k4lB1 GLY 83 HA3 0.07 0.15 0.72 -0.51 4.01 4.44 3k4lB1 LEU 84 H 0.04 0.14 0.11 -0.55 8.37 8.11 3k4lB1 LEU 84 HA 0.02 0.11 0.29 -0.75 4.35 4.01 3k4lB1 LEU 84 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 3k4lB1 LEU 84 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 3k4lB1 LEU 84 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 3k4lB1 LEU 84 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3k4lB1 LEU 84 HD23 0.01 0.01 -0.09 -0.04 0.89 0.79 3k4lB1 LYS 85 H 0.04 0.08 -0.24 -0.55 8.42 7.75 3k4lB1 LYS 85 HA 0.01 0.13 0.68 -0.75 4.32 4.38 3k4lB1 LYS 85 HB2 0.06 0.01 0.08 -0.04 1.87 1.98 3k4lB1 LYS 85 HB3 0.04 0.05 -0.05 -0.04 1.79 1.79 3k4lB1 LYS 85 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 3k4lB1 LYS 85 HG3 0.04 -0.09 -0.02 -0.04 1.46 1.34 3k4lB1 LYS 85 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 3k4lB1 LYS 85 HD3 0.04 0.05 -0.05 -0.04 1.68 1.67 3k4lB1 LYS 85 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 3k4lB1 LYS 85 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 3k4lB1 ILE 86 H -0.01 0.27 0.04 -0.55 8.25 8.00 3k4lB1 ILE 86 HA 0.02 -0.05 0.15 -0.75 4.18 3.55 3k4lB1 ILE 86 HB -0.02 0.20 0.07 -0.04 1.89 2.10 3k4lB1 ILE 86 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.35 3k4lB1 ILE 86 HG13 -0.00 0.13 -0.00 -0.04 1.21 1.30 3k4lB1 ILE 86 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 3k4lB1 ILE 86 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 3k4lB1 GLY 87 H 0.04 0.03 0.10 -0.55 8.43 8.05 3k4lB1 GLY 87 HA2 0.03 0.18 0.13 -0.51 4.01 3.85 3k4lB1 GLY 87 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 3k4lB1 ALA 88 H 0.07 0.28 -0.20 -0.55 8.40 8.00 3k4lB1 ALA 88 HA 0.14 -0.07 0.29 -0.75 4.34 3.94 3k4lB1 ALA 88 HB3 0.12 0.03 -0.07 -0.04 1.41 1.46 3k4lB1 HIS 89 H 0.30 0.16 0.06 -0.55 8.41 8.38 3k4lB1 HIS 89 HA 0.20 0.10 0.54 -0.75 4.63 4.73 3k4lB1 HIS 89 HB2 0.27 0.16 -0.09 -0.04 3.26 3.56 3k4lB1 HIS 89 HB3 0.21 -0.10 0.04 -0.04 3.20 3.31 3k4lB1 HIS 89 HD2 0.42 0.29 -0.03 -0.04 6.97 7.60 3k4lB1 HIS 89 HE1 -0.29 0.03 -0.14 -0.04 7.75 7.30 3k4lB1 LYS 90 H 0.09 0.72 0.36 -0.55 8.42 9.03 3k4lB1 LYS 90 HA 0.25 0.07 0.31 -0.75 4.32 4.19 3k4lB1 LYS 90 HB2 0.38 0.12 0.17 -0.04 1.87 2.50 3k4lB1 LYS 90 HB3 0.31 -0.07 0.11 -0.04 1.79 2.10 3k4lB1 LYS 90 HG2 0.15 -0.03 0.09 -0.04 1.46 1.63 3k4lB1 LYS 90 HG3 0.12 0.07 0.14 -0.04 1.46 1.75 3k4lB1 LYS 90 HD2 0.10 0.01 -0.07 -0.04 1.69 1.68 3k4lB1 LYS 90 HD3 0.09 -0.03 0.00 -0.04 1.68 1.70 3k4lB1 LYS 90 HE2 0.08 0.15 -0.05 -0.04 2.99 3.13 3k4lB1 LYS 90 HE3 0.07 -0.06 -0.09 -0.04 2.99 2.87 3k4lB1 LYS 91 H 0.60 0.13 -0.36 -0.55 8.42 8.24 3k4lB1 LYS 91 HA -0.32 0.06 0.53 -0.75 4.32 3.84 3k4lB1 LYS 91 HB2 -1.23 0.03 0.04 -0.04 1.87 0.66 3k4lB1 LYS 91 HB3 -0.55 0.03 -0.04 -0.04 1.79 1.19 3k4lB1 LYS 91 HG2 -0.38 0.01 -0.02 -0.04 1.46 1.03 3k4lB1 LYS 91 HG3 -0.50 -0.03 0.08 -0.04 1.46 0.97 3k4lB1 LYS 91 HD2 -0.58 -0.01 0.01 -0.04 1.69 1.07 3k4lB1 LYS 91 HD3 -1.19 -0.01 0.01 -0.04 1.68 0.45 3k4lB1 LYS 91 HE2 -1.08 0.10 -0.05 -0.04 2.99 1.91 3k4lB1 LYS 91 HE3 -2.15 -0.01 -0.03 -0.04 2.99 0.75 3k4lB1 ASN 92 H 0.25 0.45 -0.44 -0.55 8.53 8.24 3k4lB1 ASN 92 HA 0.13 0.16 0.60 -0.75 4.76 4.89 3k4lB1 ASN 92 HB2 0.25 0.18 0.17 -0.04 2.88 3.44 3k4lB1 ASN 92 HB3 0.32 -0.06 0.22 -0.04 2.79 3.24 3k4lB1 ASN 92 HD21 0.21 0.46 0.09 -0.04 7.03 7.75 3k4lB1 ASN 92 HD22 0.21 -0.06 0.07 -0.04 7.74 7.92 3k4lB1 THR 93 H 0.28 0.41 -0.47 -0.55 8.28 7.95 3k4lB1 THR 93 HA 0.22 0.21 0.85 -0.75 4.39 4.93 3k4lB1 THR 93 HB 0.11 -0.10 0.09 -0.04 4.32 4.38 3k4lB1 THR 93 HG23 0.22 0.07 -0.12 -0.04 1.22 1.35 3k4lB1 VAL 94 H 0.12 0.19 0.11 -0.55 8.24 8.11 3k4lB1 VAL 94 HA 0.28 0.14 0.38 -0.75 4.13 4.18 3k4lB1 VAL 94 HB 0.03 -0.04 0.13 -0.04 2.12 2.20 3k4lB1 VAL 94 HG13 0.03 0.02 -0.09 -0.04 0.97 0.90 3k4lB1 VAL 94 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 3k4lB1 GLU 95 H 0.03 0.07 -0.14 -0.55 8.60 8.00 3k4lB1 GLU 95 HA -0.01 0.11 0.29 -0.75 4.29 3.93 3k4lB1 GLU 95 HB2 -0.06 -0.00 0.05 -0.04 2.09 2.05 3k4lB1 GLU 95 HB3 -0.17 -0.02 0.04 -0.04 1.99 1.81 3k4lB1 GLU 95 HG2 -0.17 0.02 -0.05 -0.04 2.34 2.10 3k4lB1 GLU 95 HG3 -0.23 0.04 -0.19 -0.04 2.34 1.92 3k4lB1 TYR 96 H 0.06 0.09 -0.29 -0.55 8.29 7.59 3k4lB1 TYR 96 HA 0.10 0.11 0.36 -0.75 4.56 4.37 3k4lB1 TYR 96 HB2 0.09 0.05 0.14 -0.04 3.06 3.30 3k4lB1 TYR 96 HB3 0.04 0.01 0.06 -0.04 2.98 3.04 3k4lB1 TYR 96 HD2 0.20 0.12 0.02 -0.04 7.15 7.44 3k4lB1 TYR 96 HE2 0.15 0.02 -0.10 -0.04 6.85 6.88 3k4lB1 GLN 97 H 0.17 0.37 -0.19 -0.55 8.47 8.27 3k4lB1 GLN 97 HA 0.08 0.06 0.38 -0.75 4.36 4.14 3k4lB1 GLN 97 HB2 0.16 0.03 0.18 -0.04 2.15 2.48 3k4lB1 GLN 97 HB3 0.03 0.07 0.20 -0.04 2.02 2.28 3k4lB1 GLN 97 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 3k4lB1 GLN 97 HG3 0.02 0.17 0.15 -0.04 2.39 2.69 3k4lB1 GLN 97 HE21 -0.74 0.46 0.18 -0.04 6.97 6.83 3k4lB1 GLN 97 HE22 -0.16 0.31 0.11 -0.04 7.69 7.92 3k4lB1 LYS 98 H 0.09 0.27 -0.35 -0.55 8.42 7.88 3k4lB1 LYS 98 HA 0.06 0.14 0.77 -0.75 4.32 4.53 3k4lB1 LYS 98 HB2 0.04 0.06 0.07 -0.04 1.87 2.00 3k4lB1 LYS 98 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 3k4lB1 LYS 98 HG2 0.05 -0.00 0.02 -0.04 1.46 1.48 3k4lB1 LYS 98 HG3 0.08 0.07 -0.01 -0.04 1.46 1.56 3k4lB1 LYS 98 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.51 3k4lB1 LYS 98 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3k4lB1 LYS 98 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.94 3k4lB1 LYS 98 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 3k4lB1 ASN 99 H 0.10 0.31 -0.47 -0.55 8.53 7.93 3k4lB1 ASN 99 HA 0.06 0.13 0.77 -0.75 4.76 4.96 3k4lB1 ASN 99 HB2 0.07 0.06 0.15 -0.04 2.88 3.12 3k4lB1 ASN 99 HB3 0.08 -0.11 0.17 -0.04 2.79 2.88 3k4lB1 ASN 99 HD21 -0.00 -0.08 -0.09 -0.04 7.03 6.81 3k4lB1 ASN 99 HD22 -0.01 0.57 0.02 -0.04 7.74 8.28 3k4lB1 ILE 100 H 0.08 0.22 -0.05 -0.55 8.25 7.95 3k4lB1 ILE 100 HA 0.15 0.15 0.30 -0.75 4.18 4.03 3k4lB1 ILE 100 HB 0.06 0.12 0.12 -0.04 1.89 2.16 3k4lB1 ILE 100 HG12 -0.00 0.04 -0.01 -0.04 1.49 1.47 3k4lB1 ILE 100 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.11 3k4lB1 ILE 100 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 3k4lB1 ILE 100 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.82 3k4lB1 ASP 101 H 0.07 0.10 -0.21 -0.55 8.40 7.81 3k4lB1 ASP 101 HA 0.05 0.11 0.44 -0.75 4.63 4.49 3k4lB1 ASP 101 HB2 0.04 0.03 0.03 -0.04 2.71 2.78 3k4lB1 ASP 101 HB3 0.04 0.02 0.07 -0.04 2.70 2.80 3k4lB1 LYS 102 H 0.17 0.65 -0.28 -0.55 8.42 8.41 3k4lB1 LYS 102 HA 0.09 0.16 0.81 -0.75 4.32 4.63 3k4lB1 LYS 102 HB2 0.31 0.18 0.10 -0.04 1.87 2.42 3k4lB1 LYS 102 HB3 0.25 -0.07 0.08 -0.04 1.79 2.00 3k4lB1 LYS 102 HG2 0.10 -0.03 -0.08 -0.04 1.46 1.40 3k4lB1 LYS 102 HG3 0.09 -0.01 0.00 -0.04 1.46 1.50 3k4lB1 LYS 102 HD2 0.08 -0.04 0.05 -0.04 1.69 1.74 3k4lB1 LYS 102 HD3 0.06 0.06 -0.14 -0.04 1.68 1.62 3k4lB1 LYS 102 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 3k4lB1 LYS 102 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3k4lB1 PHE 103 H 0.20 0.61 -0.02 -0.55 8.34 8.57 3k4lB1 PHE 103 HA -0.37 0.02 0.30 -0.75 4.62 3.81 3k4lB1 PHE 103 HB2 -0.18 0.06 0.15 -0.04 3.15 3.14 3k4lB1 PHE 103 HB3 -0.12 0.07 0.10 -0.04 3.06 3.06 3k4lB1 PHE 103 HD2 -0.72 -0.00 -0.06 -0.04 7.28 6.46 3k4lB1 PHE 103 HE2 -0.08 0.12 -0.14 -0.04 7.38 7.23 3k4lB1 PHE 103 HZ 0.03 0.09 0.08 -0.04 7.32 7.48 3k4lB1 VAL 104 H 0.01 0.28 -0.40 -0.55 8.24 7.58 3k4lB1 VAL 104 HA -0.12 -0.03 0.23 -0.75 4.13 3.46 3k4lB1 VAL 104 HB -0.03 0.29 0.10 -0.04 2.12 2.44 3k4lB1 VAL 104 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 3k4lB1 VAL 104 HG23 -0.07 -0.03 -0.00 -0.04 0.95 0.80 3k4lB1 ASN 105 H -0.09 0.37 -0.39 -0.55 8.53 7.87 3k4lB1 ASN 105 HA -0.09 0.06 0.46 -0.75 4.76 4.43 3k4lB1 ASN 105 HB2 -0.03 0.12 0.06 -0.04 2.88 2.99 3k4lB1 ASN 105 HB3 -0.04 -0.03 -0.00 -0.04 2.79 2.67 3k4lB1 ASN 105 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 3k4lB1 ASN 105 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 3k4lB1 VAL 106 H -0.39 0.24 -0.16 -0.55 8.24 7.38 3k4lB1 VAL 106 HA -0.21 0.04 0.50 -0.75 4.13 3.71 3k4lB1 VAL 106 HB -1.45 0.11 0.11 -0.04 2.12 0.85 3k4lB1 VAL 106 HG13 -0.24 -0.01 -0.11 -0.04 0.97 0.56 3k4lB1 VAL 106 HG23 -0.39 0.00 0.03 -0.04 0.95 0.56 3k4lB1 ILE 107 H -0.56 0.41 -0.18 -0.55 8.25 7.37 3k4lB1 ILE 107 HA -0.45 -0.01 0.32 -0.75 4.18 3.29 3k4lB1 ILE 107 HB -0.25 0.14 0.12 -0.04 1.89 1.87 3k4lB1 ILE 107 HG12 -0.17 -0.02 -0.01 -0.04 1.49 1.25 3k4lB1 ILE 107 HG13 -0.48 0.03 0.02 -0.04 1.21 0.74 3k4lB1 ILE 107 HG23 -0.36 -0.02 -0.16 -0.04 0.93 0.35 3k4lB1 ILE 107 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.82 3k4lB1 GLN 108 H -0.19 0.58 -0.09 -0.55 8.47 8.23 3k4lB1 GLN 108 HA -0.12 0.02 0.33 -0.75 4.36 3.83 3k4lB1 GLN 108 HB2 -0.09 0.05 0.11 -0.04 2.15 2.17 3k4lB1 GLN 108 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 3k4lB1 GLN 108 HG2 -0.08 -0.04 0.03 -0.04 2.40 2.27 3k4lB1 GLN 108 HG3 -0.11 0.17 0.10 -0.04 2.39 2.51 3k4lB1 GLN 108 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 3k4lB1 GLN 108 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.57 3k4lB1 GLY 109 H -0.12 0.46 -0.36 -0.55 8.43 7.86 3k4lB1 GLY 109 HA2 -0.04 -0.01 0.44 -0.51 4.01 3.89 3k4lB1 GLY 109 HA3 -0.06 0.03 0.29 -0.51 4.01 3.77 3k4lB1 GLN 110 H -0.10 0.50 -0.48 -0.55 8.47 7.85 3k4lB1 GLN 110 HA 0.01 0.15 0.83 -0.75 4.36 4.59 3k4lB1 GLN 110 HB2 0.05 -0.20 0.12 -0.04 2.15 2.08 3k4lB1 GLN 110 HB3 0.01 0.03 -0.15 -0.04 2.02 1.87 3k4lB1 GLN 110 HG2 -0.07 0.33 -0.01 -0.04 2.40 2.60 3k4lB1 GLN 110 HG3 0.08 -0.08 -0.12 -0.04 2.39 2.23 3k4lB1 GLN 110 HE21 0.16 -0.04 -0.23 -0.04 6.97 6.81 3k4lB1 GLN 110 HE22 0.75 -0.05 -0.15 -0.04 7.69 8.20 3k4lB1 LEU 111 H -0.05 0.40 -0.11 -0.55 8.37 8.06 3k4lB1 LEU 111 HA 0.03 0.09 0.67 -0.75 4.35 4.38 3k4lB1 LEU 111 HB2 -0.07 0.07 0.16 -0.04 1.64 1.76 3k4lB1 LEU 111 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.49 3k4lB1 LEU 111 HG -0.18 0.08 -0.22 -0.04 1.64 1.28 3k4lB1 LEU 111 HD13 -0.13 -0.02 -0.12 -0.04 0.93 0.62 3k4lB1 LEU 111 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.77 3k4lB1 MET 112 H 0.05 0.68 0.16 -0.55 8.47 8.82 3k4lB1 MET 112 HA 0.03 0.11 0.67 -0.75 4.52 4.58 3k4lB1 MET 112 HB2 0.08 0.04 0.13 -0.04 2.15 2.36 3k4lB1 MET 112 HB3 0.08 0.02 0.02 -0.04 2.03 2.11 3k4lB1 MET 112 HG2 0.07 -0.06 -0.02 -0.04 2.63 2.58 3k4lB1 MET 112 HG3 0.04 0.05 -0.02 -0.04 2.56 2.58 3k4lB1 MET 112 HE3 0.03 0.05 0.01 -0.04 2.10 2.15 3k4lB1 SER 113 H 0.02 0.14 0.15 -0.55 8.46 8.23 3k4lB1 SER 113 HA 0.03 0.19 0.40 -0.75 4.49 4.35 3k4lB1 SER 113 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 3k4lB1 SER 113 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 3k4lB1 VAL 114 H 0.06 0.64 0.18 -0.55 8.24 8.57 3k4lB1 VAL 114 HA 0.04 0.05 0.46 -0.75 4.13 3.92 3k4lB1 VAL 114 HB 0.24 0.05 -0.01 -0.04 2.12 2.35 3k4lB1 VAL 114 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 3k4lB1 VAL 114 HG23 0.07 -0.03 -0.26 -0.04 0.95 0.69 3k4lB1 SER 115 H 0.07 0.23 -0.07 -0.55 8.46 8.15 3k4lB1 SER 115 HA -0.05 0.17 0.80 -0.75 4.49 4.67 3k4lB1 SER 115 HB2 -0.19 0.16 -0.28 -0.04 3.95 3.60 3k4lB1 SER 115 HB3 0.08 -0.12 0.03 -0.04 3.93 3.89 3k4lB1 VAL 116 H -0.02 0.24 0.10 -0.55 8.24 8.01 3k4lB1 VAL 116 HA -0.01 0.22 0.90 -0.75 4.13 4.49 3k4lB1 VAL 116 HB -0.01 -0.01 0.09 -0.04 2.12 2.14 3k4lB1 VAL 116 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.90 3k4lB1 VAL 116 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 3k4lB1 PRO 117 HA -0.02 0.19 0.45 -0.51 4.44 4.55 3k4lB1 PRO 117 HB2 -0.02 0.12 -0.01 -0.04 2.28 2.32 3k4lB1 PRO 117 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.00 3k4lB1 PRO 117 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.93 3k4lB1 PRO 117 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 3k4lB1 PRO 117 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 3k4lB1 PRO 117 HD3 -0.01 0.19 0.17 -0.04 3.65 3.95 3k4lB1 VAL 118 H -0.01 0.19 0.10 -0.55 8.24 7.96 3k4lB1 VAL 118 HA -0.02 -0.01 0.37 -0.75 4.13 3.71 3k4lB1 VAL 118 HB 0.01 -0.00 0.07 -0.04 2.12 2.15 3k4lB1 VAL 118 HG13 0.03 0.04 -0.19 -0.04 0.97 0.81 3k4lB1 VAL 118 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.78 3k4lB1 ASN 119 H -0.04 0.10 0.18 -0.55 8.53 8.22 3k4lB1 ASN 119 HA -0.08 0.05 0.44 -0.75 4.76 4.41 3k4lB1 ASN 119 HB2 -0.04 0.10 0.13 -0.04 2.88 3.02 3k4lB1 ASN 119 HB3 -0.04 0.00 0.16 -0.04 2.79 2.87 3k4lB1 ASN 119 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 3k4lB1 ASN 119 HD22 -0.03 0.07 0.02 -0.04 7.74 7.76 3k4lB1 THR 120 H -0.21 0.13 0.15 -0.55 8.28 7.81 3k4lB1 THR 120 HA -1.19 0.24 0.80 -0.75 4.39 3.49 3k4lB1 THR 120 HB -0.84 -0.03 0.16 -0.04 4.32 3.57 3k4lB1 THR 120 HG23 -0.26 0.04 -0.18 -0.04 1.22 0.77 3k4lB1 LEU 121 H -0.16 0.05 -0.09 -0.55 8.37 7.63 3k4lB1 LEU 121 HA -0.09 0.06 0.39 -0.75 4.35 3.96 3k4lB1 LEU 121 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 3k4lB1 LEU 121 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.57 3k4lB1 LEU 121 HG -0.07 -0.07 0.01 -0.04 1.64 1.46 3k4lB1 LEU 121 HD13 -0.03 0.01 0.00 -0.04 0.93 0.88 3k4lB1 LEU 121 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 3k4lB1 VAL 122 H 0.02 0.13 0.17 -0.55 8.24 8.01 3k4lB1 VAL 122 HA 0.24 0.16 0.62 -0.75 4.13 4.39 3k4lB1 VAL 122 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 3k4lB1 VAL 122 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 3k4lB1 VAL 122 HG23 0.18 0.03 -0.01 -0.04 0.95 1.10 3k4lB1 VAL 123 H 0.11 0.29 0.05 -0.55 8.24 8.14 3k4lB1 VAL 123 HA 0.04 0.11 0.82 -0.75 4.13 4.35 3k4lB1 VAL 123 HB 0.06 0.05 0.15 -0.04 2.12 2.34 3k4lB1 VAL 123 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 3k4lB1 VAL 123 HG23 0.05 0.03 -0.19 -0.04 0.95 0.80 3k4lB1 ASP 124 H 0.03 0.21 0.02 -0.55 8.40 8.11 3k4lB1 ASP 124 HA 0.01 0.26 0.82 -0.75 4.63 4.96 3k4lB1 ASP 124 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 3k4lB1 ASP 124 HB3 0.02 -0.00 -0.11 -0.04 2.70 2.57 3k4lB1 THR 125 H 0.02 0.04 -0.15 -0.55 8.28 7.63 3k4lB1 THR 125 HA 0.01 0.28 0.81 -0.75 4.39 4.73 3k4lB1 THR 125 HB 0.01 0.02 0.15 -0.04 4.32 4.46 3k4lB1 THR 125 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 3k4lB1 LEU 126 H 0.01 0.11 -0.28 -0.55 8.37 7.66 3k4lB1 LEU 126 HA 0.02 0.02 0.62 -0.75 4.35 4.26 3k4lB1 LEU 126 HB2 0.01 0.08 -0.11 -0.04 1.64 1.58 3k4lB1 LEU 126 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 3k4lB1 LEU 126 HG 0.03 -0.08 -0.07 -0.04 1.64 1.48 3k4lB1 LEU 126 HD13 0.04 0.03 -0.02 -0.04 0.93 0.93 3k4lB1 LEU 126 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 3k4lB1 SER 127 H 0.02 0.05 0.14 -0.55 8.46 8.12 3k4lB1 SER 127 HA 0.01 0.17 0.47 -0.75 4.49 4.39 3k4lB1 SER 127 HB2 0.02 0.07 0.14 -0.04 3.95 4.13 3k4lB1 SER 127 HB3 0.02 -0.07 0.14 -0.04 3.93 3.99 3k4lB1 PRO 128 HA -0.02 0.16 0.51 -0.51 4.44 4.58 3k4lB1 PRO 128 HB2 -0.00 -0.03 -0.02 -0.04 2.28 2.19 3k4lB1 PRO 128 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 3k4lB1 PRO 128 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 3k4lB1 PRO 128 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 3k4lB1 PRO 128 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 3k4lB1 PRO 128 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 3k4lB1 THR 129 H 0.01 -0.01 -0.34 -0.55 8.28 7.40 3k4lB1 THR 129 HA 0.01 0.18 0.69 -0.75 4.39 4.52 3k4lB1 THR 129 HB 0.03 0.00 0.04 -0.04 4.32 4.35 3k4lB1 THR 129 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 3k4lB1 SER 130 H 0.03 0.29 -0.27 -0.55 8.46 7.96 3k4lB1 SER 130 HA 0.10 0.00 0.47 -0.75 4.49 4.30 3k4lB1 SER 130 HB2 0.05 0.11 0.05 -0.04 3.95 4.12 3k4lB1 SER 130 HB3 0.11 0.09 0.01 -0.04 3.93 4.10 3k4lB1 TRP 131 H 0.29 0.04 0.17 -0.55 7.97 7.91 3k4lB1 TRP 131 HA 0.00 0.08 0.47 -0.75 4.62 4.41 3k4lB1 TRP 131 HB2 0.00 0.00 0.13 -0.04 3.23 3.33 3k4lB1 TRP 131 HB3 0.02 -0.04 0.08 -0.04 3.23 3.25 3k4lB1 TRP 131 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 3k4lB1 TRP 131 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.08 3k4lB1 TRP 131 HE3 0.05 0.01 -0.40 -0.04 7.59 7.22 3k4lB1 TRP 131 HZ2 -0.12 -0.01 -0.05 -0.04 7.44 7.22 3k4lB1 TRP 131 HZ3 0.20 -0.02 -0.04 -0.04 7.13 7.24 3k4lB1 TRP 131 HH2 -0.26 -0.04 -0.02 -0.04 7.19 6.83 3k4lB1 GLN 132 H -0.86 0.24 0.19 -0.55 8.47 7.49 3k4lB1 GLN 132 HA -0.23 0.00 0.49 -0.75 4.36 3.87 3k4lB1 GLN 132 HB2 -0.23 0.04 -0.02 -0.04 2.15 1.89 3k4lB1 GLN 132 HB3 -0.22 0.12 0.03 -0.04 2.02 1.90 3k4lB1 GLN 132 HG2 0.02 0.20 -0.34 -0.04 2.40 2.24 3k4lB1 GLN 132 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.25 3k4lB1 GLN 132 HE21 0.25 -0.10 0.07 -0.04 6.97 7.15 3k4lB1 GLN 132 HE22 0.26 0.30 0.18 -0.04 7.69 8.40 3k4lB1 ALA 133 H -0.21 0.13 0.14 -0.55 8.40 7.91 3k4lB1 ALA 133 HA -0.68 0.12 0.70 -0.75 4.34 3.72 3k4lB1 ALA 133 HB3 0.31 0.01 0.18 -0.04 1.41 1.87 3k4lB1 SER 134 H -0.15 0.10 0.20 -0.55 8.46 8.06 3k4lB1 SER 134 HA -0.18 0.21 0.74 -0.75 4.49 4.51 3k4lB1 SER 134 HB2 -0.09 -0.03 0.07 -0.04 3.95 3.86 3k4lB1 SER 134 HB3 -0.10 0.01 0.14 -0.04 3.93 3.94 3k4lB1 THR 135 H -0.03 0.03 -0.01 -0.55 8.28 7.72 3k4lB1 THR 135 HA -0.19 0.26 0.77 -0.75 4.39 4.48 3k4lB1 THR 135 HB 0.06 0.02 -0.03 -0.04 4.32 4.33 3k4lB1 THR 135 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.94 3k4lB1 PHE 136 H 0.05 0.19 0.01 -0.55 8.34 8.04 3k4lB1 PHE 136 HA 0.02 0.14 0.62 -0.75 4.62 4.65 3k4lB1 PHE 136 HB2 0.03 -0.06 0.16 -0.04 3.15 3.24 3k4lB1 PHE 136 HB3 -0.00 0.18 0.14 -0.04 3.06 3.34 3k4lB1 PHE 136 HD2 0.00 0.02 -0.00 -0.04 7.28 7.26 3k4lB1 PHE 136 HE2 0.00 0.06 -0.13 -0.04 7.38 7.27 3k4lB1 PHE 136 HZ 0.00 -0.06 -0.21 -0.04 7.32 7.01 3k4lB1 PHE 137 H 0.32 0.29 -0.12 -0.55 8.34 8.28 3k4lB1 PHE 137 HA 0.08 0.08 0.43 -0.75 4.62 4.47 3k4lB1 PHE 137 HB2 0.07 -0.02 0.08 -0.04 3.15 3.25 3k4lB1 PHE 137 HB3 0.08 -0.06 -0.02 -0.04 3.06 3.01 3k4lB1 PHE 137 HD2 0.09 0.16 -0.05 -0.04 7.28 7.44 3k4lB1 PHE 137 HE2 0.19 -0.02 0.00 -0.04 7.38 7.50 3k4lB1 PHE 137 HZ 0.12 -0.01 -0.02 -0.04 7.32 7.37 3k4lB1 VAL 138 H 0.24 0.10 0.12 -0.55 8.24 8.14 3k4lB1 VAL 138 HA 0.01 0.08 0.44 -0.75 4.13 3.90 3k4lB1 VAL 138 HB 0.11 -0.04 0.16 -0.04 2.12 2.32 3k4lB1 VAL 138 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3k4lB1 VAL 138 HG23 0.07 -0.00 0.04 -0.04 0.95 1.02 3k4lB1 ARG 139 H -0.09 0.24 0.28 -0.55 8.46 8.34 3k4lB1 ARG 139 HA 0.00 0.13 0.69 -0.75 4.34 4.41 3k4lB1 ARG 139 HB2 -0.09 -0.09 0.16 -0.04 1.90 1.84 3k4lB1 ARG 139 HB3 -0.48 0.07 -0.28 -0.04 1.80 1.08 3k4lB1 ARG 139 HG2 -0.19 -0.02 -0.02 -0.04 1.67 1.40 3k4lB1 ARG 139 HG3 -0.18 -0.02 -0.05 -0.04 1.67 1.39 3k4lB1 ARG 139 HD2 -1.33 -0.07 -0.08 -0.04 3.22 1.70 3k4lB1 ARG 139 HD3 -0.89 0.36 -0.14 -0.04 3.22 2.51 3k4lB1 ASN 140 H -0.01 0.17 0.17 -0.55 8.53 8.32 3k4lB1 ASN 140 HA -0.01 0.05 0.35 -0.75 4.76 4.40 3k4lB1 ASN 140 HB2 -0.03 0.09 -0.32 -0.04 2.88 2.58 3k4lB1 ASN 140 HB3 -0.02 0.06 0.19 -0.04 2.79 2.98 3k4lB1 ASN 140 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 3k4lB1 ASN 140 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 3k4lB1 GLY 141 H 0.00 0.02 -0.30 -0.55 8.43 7.60 3k4lB1 GLY 141 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 3k4lB1 GLY 141 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 3k4lB1 SER 142 H -0.01 0.39 -0.30 -0.55 8.46 7.99 3k4lB1 SER 142 HA -0.01 0.13 0.56 -0.75 4.49 4.42 3k4lB1 SER 142 HB2 -0.02 -0.01 -0.38 -0.04 3.95 3.50 3k4lB1 SER 142 HB3 -0.02 0.06 -0.07 -0.04 3.93 3.85 3k4lB1 ASN 143 H -0.02 0.86 0.29 -0.55 8.53 9.11 3k4lB1 ASN 143 HA -0.02 0.16 0.72 -0.75 4.76 4.86 3k4lB1 ASN 143 HB2 -0.06 0.11 0.09 -0.04 2.88 2.98 3k4lB1 ASN 143 HB3 -0.06 -0.01 0.12 -0.04 2.79 2.79 3k4lB1 ASN 143 HD21 -0.33 -0.02 -0.15 -0.04 7.03 6.49 3k4lB1 ASN 143 HD22 -0.19 0.06 0.04 -0.04 7.74 7.60 3k4lB1 PRO 144 HA 0.02 0.11 0.44 -0.51 4.44 4.50 3k4lB1 PRO 144 HB2 0.05 0.04 0.03 -0.04 2.28 2.35 3k4lB1 PRO 144 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 3k4lB1 PRO 144 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 3k4lB1 PRO 144 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 3k4lB1 PRO 144 HD2 0.01 0.07 0.26 -0.04 3.68 3.97 3k4lB1 PRO 144 HD3 0.02 0.30 0.13 -0.04 3.65 4.06 3k4lB1 GLU 145 H -0.01 0.06 -0.32 -0.55 8.60 7.78 3k4lB1 GLU 145 HA 0.10 0.11 0.56 -0.75 4.29 4.31 3k4lB1 GLU 145 HB2 -0.23 0.05 -0.10 -0.04 2.09 1.77 3k4lB1 GLU 145 HB3 0.07 0.02 0.00 -0.04 1.99 2.04 3k4lB1 GLU 145 HG2 0.04 -0.06 0.01 -0.04 2.34 2.29 3k4lB1 GLU 145 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 3k4lB1 GLN 146 H -0.04 0.35 -0.34 -0.55 8.47 7.89 3k4lB1 GLN 146 HA -0.06 0.08 0.25 -0.75 4.36 3.87 3k4lB1 GLN 146 HB2 -0.10 -0.04 -0.04 -0.04 2.15 1.91 3k4lB1 GLN 146 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.98 3k4lB1 GLN 146 HG2 -0.01 0.00 -0.26 -0.04 2.40 2.09 3k4lB1 GLN 146 HG3 -0.01 0.04 -0.65 -0.04 2.39 1.74 3k4lB1 GLN 146 HE21 0.06 0.38 0.09 -0.04 6.97 7.46 3k4lB1 GLN 146 HE22 0.03 0.27 -0.14 -0.04 7.69 7.81 3k4lB1 ASP 147 H 0.05 0.23 0.20 -0.55 8.40 8.33 3k4lB1 ASP 147 HA 0.03 0.15 0.66 -0.75 4.63 4.71 3k4lB1 ASP 147 HB2 0.07 0.10 0.15 -0.04 2.71 2.99 3k4lB1 ASP 147 HB3 0.06 0.01 0.17 -0.04 2.70 2.90 3k4lB1 PRO 148 HA -0.00 0.09 0.33 -0.51 4.44 4.35 3k4lB1 PRO 148 HB2 -0.02 0.01 0.03 -0.04 2.28 2.25 3k4lB1 PRO 148 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 3k4lB1 PRO 148 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 3k4lB1 PRO 148 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 3k4lB1 PRO 148 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 3k4lB1 PRO 148 HD3 -0.00 0.29 0.28 -0.04 3.65 4.17 3k4lB1 LEU 149 H 0.01 0.06 -0.43 -0.55 8.37 7.47 3k4lB1 LEU 149 HA 0.00 0.23 0.92 -0.75 4.35 4.75 3k4lB1 LEU 149 HB2 0.01 0.01 0.01 -0.04 1.64 1.62 3k4lB1 LEU 149 HB3 0.00 0.02 0.17 -0.04 1.64 1.78 3k4lB1 LEU 149 HG -0.00 -0.04 -0.05 -0.04 1.64 1.51 3k4lB1 LEU 149 HD13 -0.00 0.00 0.01 -0.04 0.93 0.89 3k4lB1 LEU 149 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.78 3k4lB1 ARG 150 H 0.03 0.39 -0.33 -0.55 8.46 8.00 3k4lB1 ARG 150 HA 0.02 0.33 0.77 -0.75 4.34 4.71 3k4lB1 ARG 150 HB2 0.06 0.01 0.12 -0.04 1.90 2.04 3k4lB1 ARG 150 HB3 0.05 -0.09 0.13 -0.04 1.80 1.84 3k4lB1 ARG 150 HG2 0.00 0.13 -0.12 -0.04 1.67 1.65 3k4lB1 ARG 150 HG3 0.02 -0.14 -0.37 -0.04 1.67 1.14 3k4lB1 ARG 150 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3k4lB1 ARG 150 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 3k4lB1 ASN 151 H 0.02 0.15 -0.16 -0.55 8.53 7.98 3k4lB1 ASN 151 HA 0.06 0.15 0.82 -0.75 4.76 5.04 3k4lB1 ASN 151 HB2 0.02 0.13 -0.02 -0.04 2.88 2.96 3k4lB1 ASN 151 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 3k4lB1 ASN 151 HD21 0.02 0.51 0.07 -0.04 7.03 7.59 3k4lB1 ASN 151 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.67 3k4lB1 LEU 152 H -0.30 0.20 -0.01 -0.55 8.37 7.71 3k4lB1 LEU 152 HA -0.31 0.11 0.56 -0.75 4.35 3.96 3k4lB1 LEU 152 HB2 -1.53 0.00 0.15 -0.04 1.64 0.22 3k4lB1 LEU 152 HB3 -0.60 -0.08 -0.01 -0.04 1.64 0.90 3k4lB1 LEU 152 HG -0.89 0.04 -0.27 -0.04 1.64 0.47 3k4lB1 LEU 152 HD13 -1.02 -0.01 -0.14 -0.04 0.93 -0.28 3k4lB1 LEU 152 HD23 -0.94 0.02 -0.15 -0.04 0.89 -0.22 3k4lB1 SER 153 H -0.09 0.19 -0.12 -0.55 8.46 7.90 3k4lB1 SER 153 HA -0.03 0.16 0.33 -0.75 4.49 4.20 3k4lB1 SER 153 HB2 -0.02 0.04 0.12 -0.04 3.95 4.05 3k4lB1 SER 153 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 3k4lB1 GLY 154 H -0.09 0.56 -0.34 -0.55 8.43 8.02 3k4lB1 GLY 154 HA2 -0.04 0.09 0.25 -0.51 4.01 3.81 3k4lB1 GLY 154 HA3 -0.05 -0.13 -0.13 -0.51 4.01 3.19 3k4lB1 GLN 155 H -0.12 0.37 -0.35 -0.55 8.47 7.82 3k4lB1 GLN 155 HA -0.03 0.09 0.43 -0.75 4.36 4.09 3k4lB1 GLN 155 HB2 -0.16 0.27 0.17 -0.04 2.15 2.39 3k4lB1 GLN 155 HB3 0.10 -0.06 -0.05 -0.04 2.02 1.97 3k4lB1 GLN 155 HG2 -0.25 -0.11 0.09 -0.04 2.40 2.09 3k4lB1 GLN 155 HG3 -0.46 -0.00 0.02 -0.04 2.39 1.92 3k4lB1 GLN 155 HE21 0.03 -0.12 0.10 -0.04 6.97 6.93 3k4lB1 GLN 155 HE22 -0.06 -0.07 0.13 -0.04 7.69 7.64 3k4lB1 ALA 156 H 0.04 0.23 0.28 -0.55 8.40 8.40 3k4lB1 ALA 156 HA 0.05 0.19 0.71 -0.75 4.34 4.54 3k4lB1 ALA 156 HB3 0.02 0.01 -0.34 -0.04 1.41 1.06 3k4lB1 VAL 157 H 0.08 0.69 0.28 -0.55 8.24 8.74 3k4lB1 VAL 157 HA 0.10 0.07 0.80 -0.75 4.13 4.35 3k4lB1 VAL 157 HB 0.21 -0.06 0.07 -0.04 2.12 2.30 3k4lB1 VAL 157 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 3k4lB1 VAL 157 HG23 0.23 0.05 -0.03 -0.04 0.95 1.16 3k4lB1 THR 158 H 0.11 0.10 0.16 -0.55 8.28 8.10 3k4lB1 THR 158 HA 0.09 0.41 0.91 -0.75 4.39 5.04 3k4lB1 THR 158 HB 0.09 -0.26 0.11 -0.04 4.32 4.22 3k4lB1 THR 158 HG23 0.10 0.00 -0.22 -0.04 1.22 1.06 3k4lB1 ARG 159 H 0.06 0.33 0.04 -0.55 8.46 8.34 3k4lB1 ARG 159 HA 0.01 0.06 0.92 -0.75 4.34 4.57 3k4lB1 ARG 159 HB2 0.04 0.10 0.17 -0.04 1.90 2.18 3k4lB1 ARG 159 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.64 3k4lB1 ARG 159 HG2 -0.09 -0.02 -0.06 -0.04 1.67 1.46 3k4lB1 ARG 159 HG3 0.04 -0.02 -0.23 -0.04 1.67 1.43 3k4lB1 ARG 159 HD2 0.09 0.07 -0.04 -0.04 3.22 3.31 3k4lB1 ARG 159 HD3 -0.34 -0.01 -0.06 -0.04 3.22 2.76 3k4lB1 VAL 160 H 0.02 0.32 0.01 -0.55 8.24 8.04 3k4lB1 VAL 160 HA 0.03 0.02 0.64 -0.75 4.13 4.07 3k4lB1 VAL 160 HB 0.04 0.09 0.04 -0.04 2.12 2.25 3k4lB1 VAL 160 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 3k4lB1 VAL 160 HG23 0.03 -0.01 -0.32 -0.04 0.95 0.61 3k4lB1 VAL 161 H 0.03 0.60 -0.01 -0.55 8.24 8.30 3k4lB1 VAL 161 HA 0.02 -0.07 0.36 -0.75 4.13 3.68 3k4lB1 VAL 161 HB 0.03 0.01 -0.03 -0.04 2.12 2.09 3k4lB1 VAL 161 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 3k4lB1 VAL 161 HG23 0.02 0.00 -0.28 -0.04 0.95 0.66 3k4lB1 GLY 162 H 0.01 0.12 0.03 -0.55 8.43 8.05 3k4lB1 GLY 162 HA2 -0.01 0.17 0.43 -0.51 4.01 4.10 3k4lB1 GLY 162 HA3 0.00 0.23 0.80 -0.51 4.01 4.53 3k4lB1 GLY 163 H -0.01 0.52 -0.16 -0.55 8.43 8.23 3k4lB1 GLY 163 HA2 -0.00 0.17 0.34 -0.51 4.01 4.00 3k4lB1 GLY 163 HA3 -0.04 -0.14 0.47 -0.51 4.01 3.80 3k4lB1 MET 164 H -0.08 0.08 0.29 -0.55 8.47 8.20 3k4lB1 MET 164 HA -0.31 0.19 0.41 -0.75 4.52 4.05 3k4lB1 MET 164 HB2 -0.11 -0.07 0.20 -0.04 2.15 2.13 3k4lB1 MET 164 HB3 -0.17 0.06 0.14 -0.04 2.03 2.01 3k4lB1 MET 164 HG2 0.15 0.12 0.07 -0.04 2.63 2.93 3k4lB1 MET 164 HG3 0.03 -0.09 0.19 -0.04 2.56 2.65 3k4lB1 MET 164 HE3 0.11 0.01 0.09 -0.04 2.10 2.27 3k4lB1 SER 165 H -0.27 0.24 -0.10 -0.55 8.46 7.78 3k4lB1 SER 165 HA -0.89 0.02 0.59 -0.75 4.49 3.45 3k4lB1 SER 165 HB2 -0.61 0.04 0.24 -0.04 3.95 3.58 3k4lB1 SER 165 HB3 -0.61 -0.08 0.20 -0.04 3.93 3.40 3k4lB1 THR 166 H -0.16 0.39 -0.58 -0.55 8.28 7.38 3k4lB1 THR 166 HA -0.09 0.16 0.55 -0.75 4.39 4.26 3k4lB1 THR 166 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 3k4lB1 THR 166 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 3k4lB1 HIS 167 H -0.30 0.33 -0.16 -0.55 8.41 7.74 3k4lB1 HIS 167 HA 0.13 0.12 0.71 -0.75 4.63 4.83 3k4lB1 HIS 167 HB2 0.09 -0.04 0.07 -0.04 3.26 3.34 3k4lB1 HIS 167 HB3 0.02 0.03 -0.21 -0.04 3.20 2.99 3k4lB1 HIS 167 HD2 0.16 -0.08 -0.49 -0.04 6.97 6.51 3k4lB1 HIS 167 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 3k4lB1 TRP 168 H 0.37 0.06 0.09 -0.55 7.97 7.95 3k4lB1 TRP 168 HA 0.15 0.06 0.19 -0.75 4.62 4.27 3k4lB1 TRP 168 HB2 0.03 -0.11 0.16 -0.04 3.23 3.27 3k4lB1 TRP 168 HB3 -0.10 0.09 0.08 -0.04 3.23 3.27 3k4lB1 TRP 168 HD1 -0.02 0.02 0.04 -0.04 7.22 7.21 3k4lB1 TRP 168 HE1 0.21 0.54 0.16 -0.04 10.20 11.07 3k4lB1 TRP 168 HE3 -0.03 0.00 0.02 -0.04 7.59 7.54 3k4lB1 TRP 168 HZ2 -0.34 0.09 -0.19 -0.04 7.44 6.96 3k4lB1 TRP 168 HZ3 -0.22 0.04 -0.12 -0.04 7.13 6.78 3k4lB1 TRP 168 HH2 -1.42 0.04 -0.15 -0.04 7.19 5.62 3k4lB1 THR 169 H 0.10 0.09 0.18 -0.55 8.28 8.10 3k4lB1 THR 169 HA -0.39 0.18 0.58 -0.75 4.39 4.01 3k4lB1 THR 169 HB -0.04 -0.07 0.07 -0.04 4.32 4.25 3k4lB1 THR 169 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.11 3k4lB1 CYS 170 H -1.00 -0.02 -0.09 -0.55 8.50 6.84 3k4lB1 CYS 170 HA -3.00 -0.00 0.18 -0.75 4.58 1.00 3k4lB1 CYS 170 HB2 -0.27 0.22 -0.07 -0.04 2.97 2.82 3k4lB1 CYS 170 HB3 -0.44 -0.10 0.21 -0.04 2.97 2.60 3k4lB1 ALA 171 H -0.31 -0.03 -0.29 -0.55 8.40 7.22 3k4lB1 ALA 171 HA -0.13 0.32 0.68 -0.75 4.34 4.46 3k4lB1 ALA 171 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 3k4lB1 THR 172 H -0.08 0.73 0.10 -0.55 8.28 8.47 3k4lB1 THR 172 HA -0.01 0.10 0.81 -0.75 4.39 4.54 3k4lB1 THR 172 HB 0.07 -0.06 -0.00 -0.04 4.32 4.29 3k4lB1 THR 172 HG23 -0.07 0.00 -0.31 -0.04 1.22 0.80 3k4lB1 PRO 173 HA -0.10 0.10 0.72 -0.51 4.44 4.64 3k4lB1 PRO 173 HB2 -0.13 0.13 -0.00 -0.04 2.28 2.24 3k4lB1 PRO 173 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 3k4lB1 PRO 173 HG2 -0.21 0.03 0.01 -0.04 2.03 1.82 3k4lB1 PRO 173 HG3 -0.51 -0.02 0.05 -0.04 2.03 1.51 3k4lB1 PRO 173 HD2 -0.11 0.17 -0.01 -0.04 3.68 3.69 3k4lB1 PRO 173 HD3 -0.11 0.08 -0.22 -0.04 3.65 3.36 3k4lB1 ARG 174 H -0.22 0.11 0.10 -0.55 8.46 7.91 3k4lB1 ARG 174 HA -0.76 0.08 0.63 -0.75 4.34 3.54 3k4lB1 ARG 174 HB2 -0.33 -0.03 -0.03 -0.04 1.90 1.47 3k4lB1 ARG 174 HB3 -0.79 0.10 -0.04 -0.04 1.80 1.02 3k4lB1 ARG 174 HG2 -1.23 0.01 -0.05 -0.04 1.67 0.36 3k4lB1 ARG 174 HG3 -0.37 0.01 -0.02 -0.04 1.67 1.25 3k4lB1 ARG 174 HD2 -0.20 -0.02 -0.05 -0.04 3.22 2.91 3k4lB1 ARG 174 HD3 -0.33 0.01 -0.06 -0.04 3.22 2.80 3k4lB1 PHE 175 H -0.17 0.12 0.05 -0.55 8.34 7.79 3k4lB1 PHE 175 HA -0.26 0.09 0.80 -0.75 4.62 4.50 3k4lB1 PHE 175 HB2 -0.33 -0.02 -0.05 -0.04 3.15 2.71 3k4lB1 PHE 175 HB3 -0.30 0.06 -0.15 -0.04 3.06 2.63 3k4lB1 PHE 175 HD2 -0.25 0.04 -0.39 -0.04 7.28 6.63 3k4lB1 PHE 175 HE2 -0.33 0.08 -0.34 -0.04 7.38 6.74 3k4lB1 PHE 175 HZ -0.68 0.01 -0.16 -0.04 7.32 6.44 3k4lB1 ASP 176 H -0.16 0.11 0.06 -0.55 8.40 7.87 3k4lB1 ASP 176 HA -0.08 0.15 0.57 -0.75 4.63 4.52 3k4lB1 ASP 176 HB2 -0.06 -0.05 0.14 -0.04 2.71 2.70 3k4lB1 ASP 176 HB3 -0.07 0.13 0.07 -0.04 2.70 2.79 3k4lB1 ARG 177 H -0.06 0.16 0.10 -0.55 8.46 8.11 3k4lB1 ARG 177 HA -0.12 0.14 0.29 -0.75 4.34 3.90 3k4lB1 ARG 177 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.88 3k4lB1 ARG 177 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 3k4lB1 ARG 177 HG2 -0.00 0.03 0.02 -0.04 1.67 1.68 3k4lB1 ARG 177 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.68 3k4lB1 ARG 177 HD2 0.01 0.01 0.01 -0.04 3.22 3.22 3k4lB1 ARG 177 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 3k4lB1 GLU 178 H -0.06 0.02 -0.25 -0.55 8.60 7.76 3k4lB1 GLU 178 HA -0.02 0.10 0.39 -0.75 4.29 4.00 3k4lB1 GLU 178 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 3k4lB1 GLU 178 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.86 3k4lB1 GLU 178 HG2 0.14 0.04 -0.15 -0.04 2.34 2.33 3k4lB1 GLU 178 HG3 0.05 0.04 0.08 -0.04 2.34 2.46 3k4lB1 GLN 179 H -0.23 0.29 -0.50 -0.55 8.47 7.49 3k4lB1 GLN 179 HA -0.23 0.35 0.69 -0.75 4.36 4.41 3k4lB1 GLN 179 HB2 -0.52 0.01 -0.03 -0.04 2.15 1.57 3k4lB1 GLN 179 HB3 -0.84 -0.05 0.06 -0.04 2.02 1.15 3k4lB1 GLN 179 HG2 -1.05 0.12 -0.03 -0.04 2.40 1.40 3k4lB1 GLN 179 HG3 -1.08 -0.07 -0.15 -0.04 2.39 1.05 3k4lB1 GLN 179 HE21 -0.46 0.06 0.04 -0.04 6.97 6.56 3k4lB1 GLN 179 HE22 -0.64 -0.06 0.02 -0.04 7.69 6.97 3k4lB1 ARG 180 H -0.10 0.41 -0.25 -0.55 8.46 7.98 3k4lB1 ARG 180 HA 0.02 0.09 0.41 -0.75 4.34 4.11 3k4lB1 ARG 180 HB2 -0.24 0.10 -0.18 -0.04 1.90 1.53 3k4lB1 ARG 180 HB3 -0.28 -0.03 -0.05 -0.04 1.80 1.40 3k4lB1 ARG 180 HG2 -1.29 0.18 -0.12 -0.04 1.67 0.40 3k4lB1 ARG 180 HG3 -1.20 -0.07 -0.07 -0.04 1.67 0.29 3k4lB1 ARG 180 HD2 -1.58 -0.05 -0.09 -0.04 3.22 1.45 3k4lB1 ARG 180 HD3 -0.50 0.12 -0.34 -0.04 3.22 2.46 3k4lB1 PRO 181 HA 0.09 0.10 0.65 -0.51 4.44 4.77 3k4lB1 PRO 181 HB2 0.08 0.12 -0.07 -0.04 2.28 2.38 3k4lB1 PRO 181 HB3 0.08 0.06 0.10 -0.04 2.02 2.21 3k4lB1 PRO 181 HG2 0.50 0.00 -0.04 -0.04 2.03 2.45 3k4lB1 PRO 181 HG3 0.17 0.05 0.03 -0.04 2.03 2.24 3k4lB1 PRO 181 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 3k4lB1 PRO 181 HD3 0.11 0.11 0.15 -0.04 3.65 3.97 3k4lB1 LEU 182 H 0.13 0.11 0.11 -0.55 8.37 8.18 3k4lB1 LEU 182 HA 0.32 0.04 0.62 -0.75 4.35 4.58 3k4lB1 LEU 182 HB2 0.33 -0.01 0.04 -0.04 1.64 1.96 3k4lB1 LEU 182 HB3 0.35 0.01 -0.13 -0.04 1.64 1.83 3k4lB1 LEU 182 HG 0.16 0.07 0.06 -0.04 1.64 1.88 3k4lB1 LEU 182 HD13 0.20 -0.01 0.02 -0.04 0.93 1.09 3k4lB1 LEU 182 HD23 0.16 0.02 0.02 -0.04 0.89 1.06 3k4lB1 LEU 183 H 0.28 0.05 0.19 -0.55 8.37 8.34 3k4lB1 LEU 183 HA 0.01 0.22 0.82 -0.75 4.35 4.64 3k4lB1 LEU 183 HB2 -0.23 -0.04 0.08 -0.04 1.64 1.40 3k4lB1 LEU 183 HB3 -0.21 0.02 0.05 -0.04 1.64 1.47 3k4lB1 LEU 183 HG -0.27 0.06 -0.22 -0.04 1.64 1.16 3k4lB1 LEU 183 HD13 -1.49 -0.01 -0.08 -0.04 0.93 -0.69 3k4lB1 LEU 183 HD23 -0.28 0.04 -0.02 -0.04 0.89 0.59 3k4lB1 VAL 184 H 0.21 0.05 0.14 -0.55 8.24 8.08 3k4lB1 VAL 184 HA 0.11 0.21 0.79 -0.75 4.13 4.49 3k4lB1 VAL 184 HB 0.08 -0.10 -0.00 -0.04 2.12 2.06 3k4lB1 VAL 184 HG13 0.02 0.03 -0.13 -0.04 0.97 0.86 3k4lB1 VAL 184 HG23 0.02 0.02 -0.27 -0.04 0.95 0.69 3k4lB1 LYS 185 H -0.09 0.22 0.07 -0.55 8.42 8.07 3k4lB1 LYS 185 HA 0.02 0.08 0.74 -0.75 4.32 4.42 3k4lB1 LYS 185 HB2 -0.18 0.03 0.03 -0.04 1.87 1.71 3k4lB1 LYS 185 HB3 -0.40 0.03 -0.02 -0.04 1.79 1.36 3k4lB1 LYS 185 HG2 -0.37 -0.04 0.10 -0.04 1.46 1.10 3k4lB1 LYS 185 HG3 -0.26 0.04 0.00 -0.04 1.46 1.20 3k4lB1 LYS 185 HD2 -2.43 -0.00 -0.07 -0.04 1.69 -0.85 3k4lB1 LYS 185 HD3 -0.66 0.05 -0.01 -0.04 1.68 1.01 3k4lB1 LYS 185 HE2 -0.28 0.01 -0.02 -0.04 2.99 2.66 3k4lB1 LYS 185 HE3 -0.47 -0.01 -0.03 -0.04 2.99 2.44 3k4lB1 ASP 186 H 0.02 0.15 0.13 -0.55 8.40 8.15 3k4lB1 ASP 186 HA 0.01 0.01 0.29 -0.75 4.63 4.19 3k4lB1 ASP 186 HB2 -0.03 0.21 -0.23 -0.04 2.71 2.62 3k4lB1 ASP 186 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 3k4lB1 ASP 187 H 0.04 0.12 -0.46 -0.55 8.40 7.55 3k4lB1 ASP 187 HA 0.02 0.08 0.61 -0.75 4.63 4.59 3k4lB1 ASP 187 HB2 0.01 0.26 -0.35 -0.04 2.71 2.59 3k4lB1 ASP 187 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 3k4lB1 ALA 188 H 0.04 0.25 0.11 -0.55 8.40 8.24 3k4lB1 ALA 188 HA 0.07 0.11 0.43 -0.75 4.34 4.20 3k4lB1 ALA 188 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 3k4lB1 ASP 189 H 0.04 0.12 -0.03 -0.55 8.40 7.98 3k4lB1 ASP 189 HA 0.05 0.12 0.51 -0.75 4.63 4.56 3k4lB1 ASP 189 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 3k4lB1 ASP 189 HB3 0.03 0.08 0.01 -0.04 2.70 2.79 3k4lB1 ALA 190 H 0.04 0.06 -0.32 -0.55 8.40 7.64 3k4lB1 ALA 190 HA 0.03 0.10 0.48 -0.75 4.34 4.20 3k4lB1 ALA 190 HB3 0.03 0.06 0.00 -0.04 1.41 1.46 3k4lB1 ASP 191 H 0.08 0.42 -0.10 -0.55 8.40 8.26 3k4lB1 ASP 191 HA 0.11 0.03 0.57 -0.75 4.63 4.58 3k4lB1 ASP 191 HB2 0.14 0.13 0.20 -0.04 2.71 3.15 3k4lB1 ASP 191 HB3 0.15 0.06 0.23 -0.04 2.70 3.10 3k4lB1 ASP 192 H 0.12 0.67 -0.02 -0.55 8.40 8.63 3k4lB1 ASP 192 HA 0.21 0.01 0.41 -0.75 4.63 4.50 3k4lB1 ASP 192 HB2 0.08 0.12 0.19 -0.04 2.71 3.06 3k4lB1 ASP 192 HB3 0.09 -0.01 -0.03 -0.04 2.70 2.70 3k4lB1 ALA 193 H 0.08 0.46 -0.23 -0.55 8.40 8.16 3k4lB1 ALA 193 HA 0.06 0.02 0.42 -0.75 4.34 4.09 3k4lB1 ALA 193 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3k4lB1 GLU 194 H 0.04 0.49 -0.22 -0.55 8.60 8.36 3k4lB1 GLU 194 HA -0.07 0.05 0.43 -0.75 4.29 3.94 3k4lB1 GLU 194 HB2 -0.07 0.04 0.11 -0.04 2.09 2.13 3k4lB1 GLU 194 HB3 -0.12 0.07 0.20 -0.04 1.99 2.10 3k4lB1 GLU 194 HG2 -0.24 -0.01 -0.05 -0.04 2.34 2.00 3k4lB1 GLU 194 HG3 -0.44 -0.02 -0.24 -0.04 2.34 1.61 3k4lB1 TRP 195 H 0.14 0.57 -0.01 -0.55 7.97 8.12 3k4lB1 TRP 195 HA -0.18 0.02 0.48 -0.75 4.62 4.18 3k4lB1 TRP 195 HB2 0.02 0.08 0.14 -0.04 3.23 3.43 3k4lB1 TRP 195 HB3 0.05 -0.03 -0.03 -0.04 3.23 3.19 3k4lB1 TRP 195 HD1 0.00 0.01 -0.06 -0.04 7.22 7.13 3k4lB1 TRP 195 HE1 -0.02 0.20 0.03 -0.04 10.20 10.37 3k4lB1 TRP 195 HE3 -1.01 -0.07 0.04 -0.04 7.59 6.50 3k4lB1 TRP 195 HZ2 -0.09 0.10 -0.08 -0.04 7.44 7.32 3k4lB1 TRP 195 HZ3 -0.65 -0.03 0.02 -0.04 7.13 6.43 3k4lB1 TRP 195 HH2 -0.23 -0.00 -0.04 -0.04 7.19 6.88 3k4lB1 ASP 196 H 0.20 0.65 -0.15 -0.55 8.40 8.56 3k4lB1 ASP 196 HA 0.24 -0.01 0.48 -0.75 4.63 4.58 3k4lB1 ASP 196 HB2 0.13 0.01 0.10 -0.04 2.71 2.91 3k4lB1 ASP 196 HB3 0.09 0.10 0.14 -0.04 2.70 2.99 3k4lB1 ARG 197 H 0.03 0.53 -0.15 -0.55 8.46 8.31 3k4lB1 ARG 197 HA -0.00 0.00 0.48 -0.75 4.34 4.07 3k4lB1 ARG 197 HB2 -0.02 0.05 0.16 -0.04 1.90 2.05 3k4lB1 ARG 197 HB3 -0.07 0.14 0.21 -0.04 1.80 2.04 3k4lB1 ARG 197 HG2 -0.07 -0.01 -0.19 -0.04 1.67 1.36 3k4lB1 ARG 197 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 3k4lB1 ARG 197 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 3k4lB1 ARG 197 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 3k4lB1 LEU 198 H -0.10 0.61 -0.06 -0.55 8.37 8.27 3k4lB1 LEU 198 HA -0.16 0.06 0.51 -0.75 4.35 4.00 3k4lB1 LEU 198 HB2 -0.32 0.04 0.16 -0.04 1.64 1.48 3k4lB1 LEU 198 HB3 -0.30 -0.06 0.07 -0.04 1.64 1.32 3k4lB1 LEU 198 HG -0.27 0.10 0.06 -0.04 1.64 1.49 3k4lB1 LEU 198 HD13 -0.67 -0.01 -0.11 -0.04 0.93 0.10 3k4lB1 LEU 198 HD23 -0.23 0.02 -0.00 -0.04 0.89 0.65 3k4lB1 TYR 199 H 0.08 0.76 -0.03 -0.55 8.29 8.55 3k4lB1 TYR 199 HA 0.02 -0.00 0.40 -0.75 4.56 4.23 3k4lB1 TYR 199 HB2 0.08 0.15 0.14 -0.04 3.06 3.38 3k4lB1 TYR 199 HB3 0.03 -0.04 -0.06 -0.04 2.98 2.86 3k4lB1 TYR 199 HD2 0.08 0.02 -0.12 -0.04 7.15 7.09 3k4lB1 TYR 199 HE2 -0.22 0.01 -0.14 -0.04 6.85 6.46 3k4lB1 THR 200 H 0.09 0.56 -0.24 -0.55 8.28 8.14 3k4lB1 THR 200 HA 0.05 -0.01 0.39 -0.75 4.39 4.07 3k4lB1 THR 200 HB 0.01 0.11 0.17 -0.04 4.32 4.57 3k4lB1 THR 200 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 3k4lB1 LYS 201 H -0.08 0.45 -0.21 -0.55 8.42 8.03 3k4lB1 LYS 201 HA -0.19 0.03 0.41 -0.75 4.32 3.80 3k4lB1 LYS 201 HB2 -0.17 0.11 0.17 -0.04 1.87 1.92 3k4lB1 LYS 201 HB3 -0.31 0.08 0.14 -0.04 1.79 1.65 3k4lB1 LYS 201 HG2 -0.91 -0.02 -0.07 -0.04 1.46 0.41 3k4lB1 LYS 201 HG3 -0.31 -0.03 0.06 -0.04 1.46 1.14 3k4lB1 LYS 201 HD2 -0.13 0.01 0.00 -0.04 1.69 1.54 3k4lB1 LYS 201 HD3 -0.18 -0.01 -0.01 -0.04 1.68 1.44 3k4lB1 LYS 201 HE2 0.09 0.00 -0.01 -0.04 2.99 3.02 3k4lB1 LYS 201 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3k4lB1 ALA 202 H -0.13 0.58 -0.12 -0.55 8.40 8.18 3k4lB1 ALA 202 HA -0.27 0.01 0.35 -0.75 4.34 3.67 3k4lB1 ALA 202 HB3 0.04 -0.01 0.04 -0.04 1.41 1.45 3k4lB1 GLU 203 H 0.06 0.71 -0.14 -0.55 8.60 8.67 3k4lB1 GLU 203 HA 0.18 -0.08 0.47 -0.75 4.29 4.11 3k4lB1 GLU 203 HB2 0.05 0.18 0.16 -0.04 2.09 2.44 3k4lB1 GLU 203 HB3 0.07 -0.01 0.02 -0.04 1.99 2.02 3k4lB1 GLU 203 HG2 0.07 -0.06 -0.01 -0.04 2.34 2.30 3k4lB1 GLU 203 HG3 0.11 0.08 0.04 -0.04 2.34 2.54 3k4lB1 SER 204 H -0.00 0.47 -0.17 -0.55 8.46 8.20 3k4lB1 SER 204 HA 0.09 0.02 0.55 -0.75 4.49 4.39 3k4lB1 SER 204 HB2 0.03 -0.03 0.12 -0.04 3.95 4.02 3k4lB1 SER 204 HB3 -0.02 0.15 0.21 -0.04 3.93 4.23 3k4lB1 TYR 205 H 0.04 0.56 -0.02 -0.55 8.29 8.32 3k4lB1 TYR 205 HA -0.01 0.08 0.44 -0.75 4.56 4.31 3k4lB1 TYR 205 HB2 -0.14 0.08 0.18 -0.04 3.06 3.14 3k4lB1 TYR 205 HB3 -0.18 -0.07 0.03 -0.04 2.98 2.72 3k4lB1 TYR 205 HD2 -0.10 -0.08 -0.04 -0.04 7.15 6.89 3k4lB1 TYR 205 HE2 -0.09 -0.03 -0.02 -0.04 6.85 6.66 3k4lB1 PHE 206 H 0.27 0.46 -0.23 -0.55 8.34 8.28 3k4lB1 PHE 206 HA 0.19 0.03 0.28 -0.75 4.62 4.37 3k4lB1 PHE 206 HB2 0.17 0.13 0.03 -0.04 3.15 3.43 3k4lB1 PHE 206 HB3 0.22 -0.08 -0.12 -0.04 3.06 3.05 3k4lB1 PHE 206 HD2 0.24 0.05 -0.12 -0.04 7.28 7.41 3k4lB1 PHE 206 HE2 0.01 -0.09 -0.25 -0.04 7.38 7.02 3k4lB1 PHE 206 HZ -0.33 -0.15 -0.13 -0.04 7.32 6.66 3k4lB1 GLN 207 H 0.21 0.34 -0.53 -0.55 8.47 7.95 3k4lB1 GLN 207 HA 0.11 0.07 0.33 -0.75 4.36 4.11 3k4lB1 GLN 207 HB2 0.13 0.07 0.01 -0.04 2.15 2.31 3k4lB1 GLN 207 HB3 0.06 -0.07 0.13 -0.04 2.02 2.10 3k4lB1 GLN 207 HG2 0.13 0.19 -0.22 -0.04 2.40 2.45 3k4lB1 GLN 207 HG3 0.08 -0.08 -0.09 -0.04 2.39 2.26 3k4lB1 GLN 207 HE21 0.06 -0.16 0.06 -0.04 6.97 6.89 3k4lB1 GLN 207 HE22 0.11 0.70 0.17 -0.04 7.69 8.62 3k4lB1 THR 208 H 0.15 0.46 0.05 -0.55 8.28 8.39 3k4lB1 THR 208 HA 0.06 0.17 0.37 -0.75 4.39 4.24 3k4lB1 THR 208 HB 0.09 -0.06 0.08 -0.04 4.32 4.40 3k4lB1 THR 208 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 3k4lB1 GLY 209 H 0.02 0.62 0.46 -0.55 8.43 8.98 3k4lB1 GLY 209 HA2 0.02 0.10 0.60 -0.51 4.01 4.22 3k4lB1 GLY 209 HA3 0.00 0.03 0.43 -0.51 4.01 3.96 3k4lB1 THR 210 H 0.02 0.16 0.19 -0.55 8.28 8.09 3k4lB1 THR 210 HA 0.04 0.33 0.99 -0.75 4.39 5.00 3k4lB1 THR 210 HB 0.05 0.03 0.16 -0.04 4.32 4.51 3k4lB1 THR 210 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 3k4lB1 ASP 211 H 0.01 0.09 0.08 -0.55 8.40 8.04 3k4lB1 ASP 211 HA 0.05 0.24 0.91 -0.75 4.63 5.08 3k4lB1 ASP 211 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 3k4lB1 ASP 211 HB3 0.01 0.04 -0.00 -0.04 2.70 2.70 3k4lB1 GLN 212 H 0.01 0.17 -0.02 -0.55 8.47 8.08 3k4lB1 GLN 212 HA -0.20 0.11 0.21 -0.75 4.36 3.73 3k4lB1 GLN 212 HB2 -0.13 0.07 -0.07 -0.04 2.15 1.99 3k4lB1 GLN 212 HB3 -0.39 -0.00 0.03 -0.04 2.02 1.61 3k4lB1 GLN 212 HG2 -0.18 0.08 -0.13 -0.04 2.40 2.13 3k4lB1 GLN 212 HG3 -0.11 -0.08 0.01 -0.04 2.39 2.17 3k4lB1 GLN 212 HE21 -0.01 0.23 0.22 -0.04 6.97 7.37 3k4lB1 GLN 212 HE22 -0.07 0.54 0.13 -0.04 7.69 8.25 3k4lB1 PHE 213 H 0.06 0.07 -0.46 -0.55 8.34 7.46 3k4lB1 PHE 213 HA -0.16 0.24 0.84 -0.75 4.62 4.78 3k4lB1 PHE 213 HB2 -0.50 0.00 -0.00 -0.04 3.15 2.60 3k4lB1 PHE 213 HB3 -0.48 0.02 0.11 -0.04 3.06 2.67 3k4lB1 PHE 213 HD2 -0.13 -0.05 -0.12 -0.04 7.28 6.94 3k4lB1 PHE 213 HE2 -0.08 -0.04 -0.09 -0.04 7.38 7.13 3k4lB1 PHE 213 HZ 0.04 0.00 -0.10 -0.04 7.32 7.21 3k4lB1 LYS 214 H -0.05 0.45 -0.20 -0.55 8.42 8.06 3k4lB1 LYS 214 HA 0.22 0.05 0.15 -0.75 4.32 3.98 3k4lB1 LYS 214 HB2 0.10 -0.01 0.11 -0.04 1.87 2.03 3k4lB1 LYS 214 HB3 0.06 -0.01 0.15 -0.04 1.79 1.95 3k4lB1 LYS 214 HG2 -0.08 0.14 0.06 -0.04 1.46 1.53 3k4lB1 LYS 214 HG3 -0.12 -0.01 -0.22 -0.04 1.46 1.07 3k4lB1 LYS 214 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3k4lB1 LYS 214 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 3k4lB1 LYS 214 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.88 3k4lB1 LYS 214 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.78 3k4lB1 GLU 215 H -0.12 0.11 -0.48 -0.55 8.60 7.56 3k4lB1 GLU 215 HA -0.43 0.16 0.72 -0.75 4.29 3.99 3k4lB1 GLU 215 HB2 -0.24 0.06 -0.09 -0.04 2.09 1.78 3k4lB1 GLU 215 HB3 -0.55 -0.02 0.12 -0.04 1.99 1.50 3k4lB1 GLU 215 HG2 -0.28 -0.09 -0.12 -0.04 2.34 1.82 3k4lB1 GLU 215 HG3 -0.28 0.04 -0.05 -0.04 2.34 2.01 3k4lB1 SER 216 H 0.11 0.45 -0.20 -0.55 8.46 8.28 3k4lB1 SER 216 HA 0.05 0.12 0.81 -0.75 4.49 4.72 3k4lB1 SER 216 HB2 0.12 0.06 0.04 -0.04 3.95 4.12 3k4lB1 SER 216 HB3 0.20 0.14 0.10 -0.04 3.93 4.33 3k4lB1 ILE 217 H -0.08 0.22 0.16 -0.55 8.25 8.01 3k4lB1 ILE 217 HA -0.55 0.09 0.48 -0.75 4.18 3.45 3k4lB1 ILE 217 HB -0.38 0.01 0.18 -0.04 1.89 1.65 3k4lB1 ILE 217 HG12 -1.98 -0.02 0.05 -0.04 1.49 -0.50 3k4lB1 ILE 217 HG13 -0.35 0.02 0.05 -0.04 1.21 0.88 3k4lB1 ILE 217 HG23 -0.97 0.02 -0.11 -0.04 0.93 -0.17 3k4lB1 ILE 217 HD13 -0.61 0.03 0.07 -0.04 0.88 0.33 3k4lB1 ARG 218 H -0.06 0.19 -0.07 -0.55 8.46 7.97 3k4lB1 ARG 218 HA -0.01 0.08 0.32 -0.75 4.34 3.98 3k4lB1 ARG 218 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 3k4lB1 ARG 218 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 3k4lB1 ARG 218 HG2 -0.04 0.00 0.02 -0.04 1.67 1.61 3k4lB1 ARG 218 HG3 -0.07 -0.11 0.05 -0.04 1.67 1.50 3k4lB1 ARG 218 HD2 0.00 0.10 0.05 -0.04 3.22 3.33 3k4lB1 ARG 218 HD3 -0.03 -0.03 0.08 -0.04 3.22 3.20 3k4lB1 HIS 219 H 0.19 0.14 -0.45 -0.55 8.41 7.74 3k4lB1 HIS 219 HA 0.04 -0.02 0.31 -0.75 4.63 4.20 3k4lB1 HIS 219 HB2 0.10 0.13 -0.07 -0.04 3.26 3.38 3k4lB1 HIS 219 HB3 0.13 0.14 0.02 -0.04 3.20 3.45 3k4lB1 HIS 219 HD2 0.16 0.09 -0.20 -0.04 6.97 6.98 3k4lB1 HIS 219 HE1 0.04 0.27 -0.09 -0.04 7.75 7.91 3k4lB1 ASN 220 H 0.25 0.48 -0.20 -0.55 8.53 8.50 3k4lB1 ASN 220 HA 0.02 -0.02 0.50 -0.75 4.76 4.51 3k4lB1 ASN 220 HB2 0.48 0.15 0.14 -0.04 2.88 3.61 3k4lB1 ASN 220 HB3 0.45 -0.04 -0.02 -0.04 2.79 3.14 3k4lB1 ASN 220 HD21 0.45 0.26 0.03 -0.04 7.03 7.72 3k4lB1 ASN 220 HD22 0.49 0.28 -0.08 -0.04 7.74 8.38 3k4lB1 LEU 221 H 0.22 0.72 -0.12 -0.55 8.37 8.64 3k4lB1 LEU 221 HA 0.26 0.02 0.45 -0.75 4.35 4.32 3k4lB1 LEU 221 HB2 0.23 0.08 0.07 -0.04 1.64 1.99 3k4lB1 LEU 221 HB3 0.10 0.11 0.11 -0.04 1.64 1.91 3k4lB1 LEU 221 HG 0.10 -0.04 -0.21 -0.04 1.64 1.45 3k4lB1 LEU 221 HD13 0.22 -0.00 0.00 -0.04 0.93 1.10 3k4lB1 LEU 221 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 3k4lB1 VAL 222 H 0.04 0.50 -0.21 -0.55 8.24 8.02 3k4lB1 VAL 222 HA 0.03 0.06 0.45 -0.75 4.13 3.92 3k4lB1 VAL 222 HB -0.04 0.05 0.11 -0.04 2.12 2.21 3k4lB1 VAL 222 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.66 3k4lB1 VAL 222 HG23 0.03 0.03 -0.02 -0.04 0.95 0.96 3k4lB1 LEU 223 H -0.10 0.68 -0.01 -0.55 8.37 8.39 3k4lB1 LEU 223 HA -0.13 -0.02 0.36 -0.75 4.35 3.81 3k4lB1 LEU 223 HB2 -0.30 0.00 0.05 -0.04 1.64 1.35 3k4lB1 LEU 223 HB3 -0.14 0.05 0.15 -0.04 1.64 1.66 3k4lB1 LEU 223 HG -0.01 0.01 -0.29 -0.04 1.64 1.31 3k4lB1 LEU 223 HD13 0.05 0.01 -0.25 -0.04 0.93 0.70 3k4lB1 LEU 223 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3k4lB1 ASN 224 H -0.00 0.74 -0.16 -0.55 8.53 8.56 3k4lB1 ASN 224 HA -0.01 -0.00 0.41 -0.75 4.76 4.41 3k4lB1 ASN 224 HB2 0.02 0.16 0.10 -0.04 2.88 3.11 3k4lB1 ASN 224 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.66 3k4lB1 ASN 224 HD21 0.04 -0.08 -0.01 -0.04 7.03 6.94 3k4lB1 ASN 224 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 3k4lB1 LYS 225 H -0.01 0.44 -0.26 -0.55 8.42 8.03 3k4lB1 LYS 225 HA -0.02 0.01 0.51 -0.75 4.32 4.07 3k4lB1 LYS 225 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 3k4lB1 LYS 225 HB3 0.00 0.07 0.15 -0.04 1.79 1.97 3k4lB1 LYS 225 HG2 0.02 0.08 0.01 -0.04 1.46 1.52 3k4lB1 LYS 225 HG3 0.00 -0.04 -0.23 -0.04 1.46 1.16 3k4lB1 LYS 225 HD2 -0.02 -0.08 0.09 -0.04 1.69 1.64 3k4lB1 LYS 225 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 3k4lB1 LYS 225 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.94 3k4lB1 LYS 225 HE3 -0.01 0.14 0.05 -0.04 2.99 3.13 3k4lB1 LEU 226 H -0.14 0.58 -0.13 -0.55 8.37 8.14 3k4lB1 LEU 226 HA -0.06 0.03 0.42 -0.75 4.35 3.99 3k4lB1 LEU 226 HB2 -0.74 0.09 0.06 -0.04 1.64 1.01 3k4lB1 LEU 226 HB3 -1.57 -0.06 -0.07 -0.04 1.64 -0.09 3k4lB1 LEU 226 HG -0.07 0.09 -0.01 -0.04 1.64 1.62 3k4lB1 LEU 226 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.60 3k4lB1 LEU 226 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.95 3k4lB1 THR 227 H -0.14 0.51 -0.23 -0.55 8.28 7.88 3k4lB1 THR 227 HA 0.18 -0.00 0.31 -0.75 4.39 4.12 3k4lB1 THR 227 HB 0.01 0.12 0.17 -0.04 4.32 4.58 3k4lB1 THR 227 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.12 3k4lB1 GLU 228 H -0.01 0.51 -0.28 -0.55 8.60 8.27 3k4lB1 GLU 228 HA 0.01 -0.02 0.53 -0.75 4.29 4.05 3k4lB1 GLU 228 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 3k4lB1 GLU 228 HB3 -0.02 0.16 0.25 -0.04 1.99 2.33 3k4lB1 GLU 228 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 3k4lB1 GLU 228 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 3k4lB1 GLU 229 H -0.01 0.62 -0.08 -0.55 8.60 8.59 3k4lB1 GLU 229 HA -0.09 -0.00 0.29 -0.75 4.29 3.73 3k4lB1 GLU 229 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 3k4lB1 GLU 229 HB3 -0.27 -0.06 0.04 -0.04 1.99 1.66 3k4lB1 GLU 229 HG2 -0.04 0.16 0.10 -0.04 2.34 2.53 3k4lB1 GLU 229 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.22 3k4lB1 TYR 230 H 0.20 0.48 -0.41 -0.55 8.29 8.01 3k4lB1 TYR 230 HA 0.06 0.18 0.76 -0.75 4.56 4.80 3k4lB1 TYR 230 HB2 0.30 0.18 0.01 -0.04 3.06 3.51 3k4lB1 TYR 230 HB3 0.15 -0.24 0.18 -0.04 2.98 3.02 3k4lB1 TYR 230 HD2 0.06 0.10 -0.04 -0.04 7.15 7.22 3k4lB1 TYR 230 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.82 3k4lB1 LYS 231 H 0.06 0.42 -0.47 -0.55 8.42 7.88 3k4lB1 LYS 231 HA 0.08 0.03 0.50 -0.75 4.32 4.18 3k4lB1 LYS 231 HB2 0.03 -0.10 0.03 -0.04 1.87 1.78 3k4lB1 LYS 231 HB3 0.02 0.13 0.20 -0.04 1.79 2.10 3k4lB1 LYS 231 HG2 -0.01 0.24 -0.00 -0.04 1.46 1.65 3k4lB1 LYS 231 HG3 0.01 -0.09 0.04 -0.04 1.46 1.39 3k4lB1 LYS 231 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 3k4lB1 LYS 231 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 3k4lB1 LYS 231 HE2 -0.03 0.05 0.02 -0.04 2.99 2.99 3k4lB1 LYS 231 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3k4lB1 GLY 232 H 0.08 0.12 0.25 -0.55 8.43 8.34 3k4lB1 GLY 232 HA2 0.05 -0.06 0.34 -0.51 4.01 3.82 3k4lB1 GLY 232 HA3 0.04 0.06 0.40 -0.51 4.01 4.00 3k4lB1 GLN 233 H 0.13 0.89 -0.04 -0.55 8.47 8.90 3k4lB1 GLN 233 HA 0.06 0.14 1.01 -0.75 4.36 4.82 3k4lB1 GLN 233 HB2 0.25 0.03 0.04 -0.04 2.15 2.43 3k4lB1 GLN 233 HB3 0.12 -0.09 0.01 -0.04 2.02 2.03 3k4lB1 GLN 233 HG2 0.06 -0.02 -0.21 -0.04 2.40 2.19 3k4lB1 GLN 233 HG3 0.08 0.20 -0.43 -0.04 2.39 2.21 3k4lB1 GLN 233 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 3k4lB1 GLN 233 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.60 3k4lB1 ARG 234 H 0.14 0.52 0.26 -0.55 8.46 8.83 3k4lB1 ARG 234 HA -0.05 0.12 0.84 -0.75 4.34 4.50 3k4lB1 ARG 234 HB2 -0.18 0.01 -0.10 -0.04 1.90 1.59 3k4lB1 ARG 234 HB3 -0.54 0.02 -0.07 -0.04 1.80 1.18 3k4lB1 ARG 234 HG2 -0.35 0.12 -0.18 -0.04 1.67 1.21 3k4lB1 ARG 234 HG3 -0.08 -0.05 -0.35 -0.04 1.67 1.16 3k4lB1 ARG 234 HD2 -0.79 -0.01 -0.12 -0.04 3.22 2.26 3k4lB1 ARG 234 HD3 -1.23 0.01 -0.09 -0.04 3.22 1.87 3k4lB1 ASP 235 H -0.13 0.17 0.14 -0.55 8.40 8.03 3k4lB1 ASP 235 HA 0.07 0.18 0.94 -0.75 4.63 5.06 3k4lB1 ASP 235 HB2 -0.05 -0.04 0.09 -0.04 2.71 2.67 3k4lB1 ASP 235 HB3 0.00 0.06 -0.03 -0.04 2.70 2.69 3k4lB1 PHE 236 H 0.23 0.20 0.20 -0.55 8.34 8.42 3k4lB1 PHE 236 HA -0.01 0.35 1.08 -0.75 4.62 5.29 3k4lB1 PHE 236 HB2 0.01 -0.00 0.03 -0.04 3.15 3.14 3k4lB1 PHE 236 HB3 -0.02 -0.01 -0.01 -0.04 3.06 2.99 3k4lB1 PHE 236 HD2 -0.01 -0.01 -0.33 -0.04 7.28 6.88 3k4lB1 PHE 236 HE2 -0.11 0.02 -0.23 -0.04 7.38 7.02 3k4lB1 PHE 236 HZ -0.55 0.01 -0.16 -0.04 7.32 6.58 3k4lB1 GLN 237 H 0.11 0.66 0.40 -0.55 8.47 9.09 3k4lB1 GLN 237 HA 0.09 0.10 0.71 -0.75 4.36 4.51 3k4lB1 GLN 237 HB2 0.06 -0.03 0.15 -0.04 2.15 2.29 3k4lB1 GLN 237 HB3 0.05 0.01 -0.20 -0.04 2.02 1.83 3k4lB1 GLN 237 HG2 0.01 -0.05 -0.11 -0.04 2.40 2.22 3k4lB1 GLN 237 HG3 0.04 0.11 -0.40 -0.04 2.39 2.10 3k4lB1 GLN 237 HE21 0.01 -0.12 -0.02 -0.04 6.97 6.81 3k4lB1 GLN 237 HE22 0.03 0.58 0.01 -0.04 7.69 8.28 3k4lB1 GLN 238 H 0.12 0.11 0.17 -0.55 8.47 8.33 3k4lB1 GLN 238 HA 0.23 0.23 0.81 -0.75 4.36 4.88 3k4lB1 GLN 238 HB2 0.25 -0.07 0.15 -0.04 2.15 2.43 3k4lB1 GLN 238 HB3 0.11 0.02 0.07 -0.04 2.02 2.18 3k4lB1 GLN 238 HG2 0.05 0.22 0.05 -0.04 2.40 2.68 3k4lB1 GLN 238 HG3 0.07 -0.04 0.10 -0.04 2.39 2.47 3k4lB1 GLN 238 HE21 0.11 -0.30 -0.15 -0.04 6.97 6.59 3k4lB1 GLN 238 HE22 0.06 0.64 0.05 -0.04 7.69 8.40 3k4lB1 ILE 239 H 0.06 0.54 0.14 -0.55 8.25 8.43 3k4lB1 ILE 239 HA 0.03 0.03 0.34 -0.75 4.18 3.82 3k4lB1 ILE 239 HB -0.04 -0.04 -0.04 -0.04 1.89 1.73 3k4lB1 ILE 239 HG12 -0.04 0.06 -0.16 -0.04 1.49 1.31 3k4lB1 ILE 239 HG13 -0.02 -0.02 -0.59 -0.04 1.21 0.55 3k4lB1 ILE 239 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.66 3k4lB1 ILE 239 HD13 -0.15 -0.03 -0.12 -0.04 0.88 0.54 3k4lB1 PRO 240 HA 0.01 0.21 0.66 -0.51 4.44 4.81 3k4lB1 PRO 240 HB2 -0.02 0.06 -0.12 -0.04 2.28 2.16 3k4lB1 PRO 240 HB3 -0.01 0.01 0.01 -0.04 2.02 2.00 3k4lB1 PRO 240 HG2 -0.04 -0.09 0.06 -0.04 2.03 1.92 3k4lB1 PRO 240 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3k4lB1 PRO 240 HD2 0.00 -0.03 0.13 -0.04 3.68 3.74 3k4lB1 PRO 240 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 3k4lB1 LEU 241 H 0.01 0.65 0.41 -0.55 8.37 8.89 3k4lB1 LEU 241 HA -0.06 0.29 1.02 -0.75 4.35 4.85 3k4lB1 LEU 241 HB2 0.07 -0.08 0.04 -0.04 1.64 1.63 3k4lB1 LEU 241 HB3 0.15 0.03 -0.18 -0.04 1.64 1.60 3k4lB1 LEU 241 HG 0.01 0.12 -0.47 -0.04 1.64 1.26 3k4lB1 LEU 241 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.81 3k4lB1 LEU 241 HD23 0.02 0.01 -0.22 -0.04 0.89 0.66 3k4lB1 ALA 242 H -0.16 0.64 0.22 -0.55 8.40 8.55 3k4lB1 ALA 242 HA 0.07 0.17 0.27 -0.75 4.34 4.09 3k4lB1 ALA 242 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 3k4lB1 ALA 243 H -0.00 0.69 0.27 -0.55 8.40 8.80 3k4lB1 ALA 243 HA -0.11 0.13 0.70 -0.75 4.34 4.32 3k4lB1 ALA 243 HB3 -0.43 -0.02 -0.31 -0.04 1.41 0.61 3k4lB1 THR 244 H -0.22 0.66 0.18 -0.55 8.28 8.35 3k4lB1 THR 244 HA -0.13 0.13 0.85 -0.75 4.39 4.49 3k4lB1 THR 244 HB -0.06 -0.04 0.14 -0.04 4.32 4.32 3k4lB1 THR 244 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.07 3k4lB1 ARG 245 H -0.19 0.12 0.10 -0.55 8.46 7.94 3k4lB1 ARG 245 HA -0.28 0.03 0.79 -0.75 4.34 4.13 3k4lB1 ARG 245 HB2 -0.34 -0.00 0.12 -0.04 1.90 1.64 3k4lB1 ARG 245 HB3 -0.20 -0.03 0.10 -0.04 1.80 1.64 3k4lB1 ARG 245 HG2 -0.16 -0.09 -0.24 -0.04 1.67 1.14 3k4lB1 ARG 245 HG3 -0.25 0.11 0.14 -0.04 1.67 1.63 3k4lB1 ARG 245 HD2 -0.24 -0.08 -0.06 -0.04 3.22 2.80 3k4lB1 ARG 245 HD3 -0.21 -0.01 -0.19 -0.04 3.22 2.77 3k4lB1 ARG 246 H -0.05 0.56 0.43 -0.55 8.46 8.84 3k4lB1 ARG 246 HA -0.04 0.15 0.83 -0.75 4.34 4.53 3k4lB1 ARG 246 HB2 0.22 0.01 -0.01 -0.04 1.90 2.08 3k4lB1 ARG 246 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 3k4lB1 ARG 246 HG2 0.07 -0.00 -0.12 -0.04 1.67 1.58 3k4lB1 ARG 246 HG3 0.11 -0.02 -0.09 -0.04 1.67 1.63 3k4lB1 ARG 246 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3k4lB1 ARG 246 HD3 -0.03 0.15 -0.29 -0.04 3.22 3.00 3k4lB1 SER 247 H -0.03 0.51 0.36 -0.55 8.46 8.76 3k4lB1 SER 247 HA -0.05 0.17 0.51 -0.75 4.49 4.37 3k4lB1 SER 247 HB2 -0.02 0.05 0.16 -0.04 3.95 4.11 3k4lB1 SER 247 HB3 -0.01 0.14 -0.22 -0.04 3.93 3.79 3k4lB1 PRO 248 HA -0.12 0.12 0.48 -0.51 4.44 4.41 3k4lB1 PRO 248 HB2 -0.03 0.04 0.00 -0.04 2.28 2.25 3k4lB1 PRO 248 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 3k4lB1 PRO 248 HG2 -0.04 0.05 0.07 -0.04 2.03 2.07 3k4lB1 PRO 248 HG3 -0.08 0.04 0.06 -0.04 2.03 2.01 3k4lB1 PRO 248 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 3k4lB1 PRO 248 HD3 -0.05 0.14 0.20 -0.04 3.65 3.90 3k4lB1 THR 249 H 0.00 -0.02 -0.44 -0.55 8.28 7.28 3k4lB1 THR 249 HA -0.01 0.35 1.00 -0.75 4.39 4.97 3k4lB1 THR 249 HB 0.05 0.05 0.15 -0.04 4.32 4.53 3k4lB1 THR 249 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 3k4lB1 PHE 250 H 0.02 0.34 -0.10 -0.55 8.34 8.04 3k4lB1 PHE 250 HA -0.05 0.20 0.75 -0.75 4.62 4.78 3k4lB1 PHE 250 HB2 -0.04 0.04 -0.23 -0.04 3.15 2.87 3k4lB1 PHE 250 HB3 -0.07 -0.10 -0.03 -0.04 3.06 2.81 3k4lB1 PHE 250 HD2 -0.04 -0.03 -0.24 -0.04 7.28 6.92 3k4lB1 PHE 250 HE2 0.01 -0.04 -0.39 -0.04 7.38 6.91 3k4lB1 PHE 250 HZ 0.04 0.04 -0.24 -0.04 7.32 7.13 3k4lB1 VAL 251 H -0.78 0.30 0.11 -0.55 8.24 7.32 3k4lB1 VAL 251 HA -0.42 0.08 0.95 -0.75 4.13 3.98 3k4lB1 VAL 251 HB -0.90 0.02 0.01 -0.04 2.12 1.21 3k4lB1 VAL 251 HG13 -1.65 -0.01 -0.41 -0.04 0.97 -1.15 3k4lB1 VAL 251 HG23 -0.52 0.00 -0.19 -0.04 0.95 0.20 3k4lB1 GLU 252 H -0.27 0.81 0.24 -0.55 8.60 8.85 3k4lB1 GLU 252 HA -0.07 0.09 0.80 -0.75 4.29 4.36 3k4lB1 GLU 252 HB2 0.13 -0.04 0.05 -0.04 2.09 2.19 3k4lB1 GLU 252 HB3 -0.03 0.02 0.21 -0.04 1.99 2.15 3k4lB1 GLU 252 HG2 0.07 0.11 -0.20 -0.04 2.34 2.28 3k4lB1 GLU 252 HG3 0.15 -0.01 0.03 -0.04 2.34 2.47 3k4lB1 TRP 253 H -0.13 0.20 0.02 -0.55 7.97 7.51 3k4lB1 TRP 253 HA -0.14 0.06 0.59 -0.75 4.62 4.38 3k4lB1 TRP 253 HB2 -0.57 -0.11 0.05 -0.04 3.23 2.56 3k4lB1 TRP 253 HB3 -0.47 0.13 0.05 -0.04 3.23 2.90 3k4lB1 TRP 253 HD1 -0.42 -0.01 -0.08 -0.04 7.22 6.67 3k4lB1 TRP 253 HE1 -0.29 0.00 -0.02 -0.04 10.20 9.85 3k4lB1 TRP 253 HE3 -0.30 0.12 -0.08 -0.04 7.59 7.29 3k4lB1 TRP 253 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.34 3k4lB1 TRP 253 HZ3 -0.15 -0.01 -0.13 -0.04 7.13 6.80 3k4lB1 TRP 253 HH2 -0.03 -0.01 -0.08 -0.04 7.19 7.03 3k4lB1 SER 254 H 0.22 0.64 0.30 -0.55 8.46 9.07 3k4lB1 SER 254 HA 0.28 0.06 0.64 -0.75 4.49 4.72 3k4lB1 SER 254 HB2 0.37 -0.04 -0.00 -0.04 3.95 4.24 3k4lB1 SER 254 HB3 0.47 -0.10 0.08 -0.04 3.93 4.34 3k4lB1 SER 255 H 0.41 0.30 0.21 -0.55 8.46 8.84 3k4lB1 SER 255 HA 0.42 0.09 0.61 -0.75 4.49 4.85 3k4lB1 SER 255 HB2 0.17 0.10 0.01 -0.04 3.95 4.18 3k4lB1 SER 255 HB3 0.40 0.17 -0.30 -0.04 3.93 4.16 3k4lB1 ALA 256 H 0.02 0.17 0.13 -0.55 8.40 8.18 3k4lB1 ALA 256 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 3k4lB1 ALA 256 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 3k4lB1 ASN 257 H 0.09 0.26 -0.37 -0.55 8.53 7.96 3k4lB1 ASN 257 HA -0.01 0.29 0.11 -0.75 4.76 4.40 3k4lB1 ASN 257 HB2 0.05 0.14 -0.51 -0.04 2.88 2.51 3k4lB1 ASN 257 HB3 0.09 -0.15 -0.24 -0.04 2.79 2.45 3k4lB1 ASN 257 HD21 -0.03 -0.10 -0.05 -0.04 7.03 6.81 3k4lB1 ASN 257 HD22 -0.03 0.36 -0.06 -0.04 7.74 7.97 3k4lB1 THR 258 H 0.14 0.04 -0.38 -0.55 8.28 7.54 3k4lB1 THR 258 HA 0.07 0.03 0.40 -0.75 4.39 4.13 3k4lB1 THR 258 HB 0.25 0.09 0.05 -0.04 4.32 4.66 3k4lB1 THR 258 HG23 0.15 0.07 -0.10 -0.04 1.22 1.30 3k4lB1 VAL 259 H 0.05 0.22 -0.24 -0.55 8.24 7.72 3k4lB1 VAL 259 HA -0.09 0.16 0.42 -0.75 4.13 3.87 3k4lB1 VAL 259 HB -0.07 0.05 0.06 -0.04 2.12 2.12 3k4lB1 VAL 259 HG13 -0.21 -0.00 -0.23 -0.04 0.97 0.48 3k4lB1 VAL 259 HG23 -0.25 -0.00 -0.12 -0.04 0.95 0.53 3k4lB1 PHE 260 H 0.02 0.58 -0.06 -0.55 8.34 8.33 3k4lB1 PHE 260 HA -0.17 0.10 0.44 -0.75 4.62 4.23 3k4lB1 PHE 260 HB2 -0.24 0.18 -0.14 -0.04 3.15 2.91 3k4lB1 PHE 260 HB3 -0.21 -0.10 -0.03 -0.04 3.06 2.68 3k4lB1 PHE 260 HD2 -0.33 0.06 -0.09 -0.04 7.28 6.88 3k4lB1 PHE 260 HE2 -1.16 0.04 -0.16 -0.04 7.38 6.05 3k4lB1 PHE 260 HZ -0.66 0.07 -0.17 -0.04 7.32 6.52 3k4lB1 ASP 261 H -0.79 0.14 0.06 -0.55 8.40 7.26 3k4lB1 ASP 261 HA -0.18 0.24 0.13 -0.75 4.63 4.06 3k4lB1 ASP 261 HB2 -0.17 -0.04 0.11 -0.04 2.71 2.57 3k4lB1 ASP 261 HB3 -0.20 0.11 0.05 -0.04 2.70 2.62 3k4lB1 LEU 262 H -1.19 0.06 -0.38 -0.55 8.37 6.32 3k4lB1 LEU 262 HA -0.14 0.00 0.07 -0.75 4.35 3.54 3k4lB1 LEU 262 HB2 -0.05 0.24 -0.51 -0.04 1.64 1.29 3k4lB1 LEU 262 HB3 0.06 -0.11 -0.01 -0.04 1.64 1.54 3k4lB1 LEU 262 HG 0.05 0.15 -0.28 -0.04 1.64 1.52 3k4lB1 LEU 262 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 3k4lB1 LEU 262 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.87 3k4lB1 GLN 263 H -0.32 -0.02 -0.56 -0.55 8.47 7.03 3k4lB1 GLN 263 HA -0.02 0.03 0.52 -0.75 4.36 4.13 3k4lB1 GLN 263 HB2 -0.13 -0.06 -0.05 -0.04 2.15 1.87 3k4lB1 GLN 263 HB3 -0.04 0.09 -0.04 -0.04 2.02 1.98 3k4lB1 GLN 263 HG2 -0.12 0.09 -0.07 -0.04 2.40 2.26 3k4lB1 GLN 263 HG3 -0.08 -0.04 -0.02 -0.04 2.39 2.21 3k4lB1 GLN 263 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.94 3k4lB1 GLN 263 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 3k4lB1 ASN 264 H 0.01 0.04 0.16 -0.55 8.53 8.20 3k4lB1 ASN 264 HA 0.14 0.14 0.36 -0.75 4.76 4.65 3k4lB1 ASN 264 HB2 -0.02 -0.08 0.16 -0.04 2.88 2.89 3k4lB1 ASN 264 HB3 -0.04 0.13 0.12 -0.04 2.79 2.96 3k4lB1 ASN 264 HD21 -0.18 0.04 0.12 -0.04 7.03 6.96 3k4lB1 ASN 264 HD22 -0.08 0.01 0.09 -0.04 7.74 7.71 3k4lB1 ARG 265 H 0.12 0.65 0.41 -0.55 8.46 9.09 3k4lB1 ARG 265 HA 0.07 0.10 0.46 -0.75 4.34 4.22 3k4lB1 ARG 265 HB2 0.19 -0.14 -0.18 -0.04 1.90 1.72 3k4lB1 ARG 265 HB3 0.12 0.19 -0.23 -0.04 1.80 1.84 3k4lB1 ARG 265 HG2 0.05 -0.09 -0.11 -0.04 1.67 1.48 3k4lB1 ARG 265 HG3 0.07 0.16 -0.52 -0.04 1.67 1.33 3k4lB1 ARG 265 HD2 0.23 -0.00 -0.19 -0.04 3.22 3.22 3k4lB1 ARG 265 HD3 0.15 -0.02 -0.18 -0.04 3.22 3.12 3k4lB1 PRO 266 HA 0.10 0.16 0.43 -0.51 4.44 4.62 3k4lB1 PRO 266 HB2 0.10 -0.11 -0.03 -0.04 2.28 2.20 3k4lB1 PRO 266 HB3 0.16 0.24 0.13 -0.04 2.02 2.51 3k4lB1 PRO 266 HG2 0.17 -0.09 0.11 -0.04 2.03 2.19 3k4lB1 PRO 266 HG3 0.43 0.07 0.11 -0.04 2.03 2.60 3k4lB1 PRO 266 HD2 0.07 -0.01 0.30 -0.04 3.68 4.00 3k4lB1 PRO 266 HD3 0.08 0.15 0.42 -0.04 3.65 4.26 3k4lB1 ASN 267 H 0.05 0.39 0.02 -0.55 8.53 8.44 3k4lB1 ASN 267 HA 0.02 0.15 0.37 -0.75 4.76 4.56 3k4lB1 ASN 267 HB2 0.00 -0.13 0.19 -0.04 2.88 2.90 3k4lB1 ASN 267 HB3 0.02 0.36 0.04 -0.04 2.79 3.17 3k4lB1 ASN 267 HD21 -0.04 -0.06 -0.14 -0.04 7.03 6.76 3k4lB1 ASN 267 HD22 -0.01 0.31 -0.11 -0.04 7.74 7.89 3k4lB1 THR 268 H 0.00 0.18 0.12 -0.55 8.28 8.03 3k4lB1 THR 268 HA 0.00 0.09 0.27 -0.75 4.39 4.00 3k4lB1 THR 268 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 3k4lB1 THR 268 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 3k4lB1 ASP 269 H -0.01 0.01 -0.27 -0.55 8.40 7.59 3k4lB1 ASP 269 HA -0.01 0.17 0.65 -0.75 4.63 4.69 3k4lB1 ASP 269 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.65 3k4lB1 ASP 269 HB3 -0.02 0.05 0.08 -0.04 2.70 2.76 3k4lB1 ALA 270 H 0.01 0.14 -0.42 -0.55 8.40 7.58 3k4lB1 ALA 270 HA 0.02 0.22 0.84 -0.75 4.34 4.66 3k4lB1 ALA 270 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 3k4lB1 PRO 271 HA 0.04 0.04 0.43 -0.51 4.44 4.43 3k4lB1 PRO 271 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 3k4lB1 PRO 271 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 3k4lB1 PRO 271 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.00 3k4lB1 PRO 271 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 3k4lB1 PRO 271 HD2 0.01 0.08 0.04 -0.04 3.68 3.77 3k4lB1 PRO 271 HD3 0.00 0.19 -0.45 -0.04 3.65 3.36 3k4lB1 GLU 272 H 0.04 0.05 -0.37 -0.55 8.60 7.78 3k4lB1 GLU 272 HA 0.03 0.21 0.85 -0.75 4.29 4.63 3k4lB1 GLU 272 HB2 0.00 -0.07 0.01 -0.04 2.09 1.99 3k4lB1 GLU 272 HB3 0.06 0.06 -0.01 -0.04 1.99 2.06 3k4lB1 GLU 272 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 3k4lB1 GLU 272 HG3 -0.00 0.03 0.12 -0.04 2.34 2.44 3k4lB1 GLU 273 H 0.13 0.22 -0.17 -0.55 8.60 8.24 3k4lB1 GLU 273 HA 0.13 0.26 0.81 -0.75 4.29 4.73 3k4lB1 GLU 273 HB2 0.10 -0.04 0.03 -0.04 2.09 2.14 3k4lB1 GLU 273 HB3 0.11 0.01 -0.02 -0.04 1.99 2.06 3k4lB1 GLU 273 HG2 0.07 0.23 -0.09 -0.04 2.34 2.51 3k4lB1 GLU 273 HG3 0.07 -0.19 -0.14 -0.04 2.34 2.04 3k4lB1 ARG 274 H 0.07 0.31 0.10 -0.55 8.46 8.40 3k4lB1 ARG 274 HA 0.04 0.32 0.63 -0.75 4.34 4.58 3k4lB1 ARG 274 HB2 -0.09 0.02 0.17 -0.04 1.90 1.96 3k4lB1 ARG 274 HB3 -0.10 -0.03 0.03 -0.04 1.80 1.66 3k4lB1 ARG 274 HG2 -0.39 0.07 -0.09 -0.04 1.67 1.21 3k4lB1 ARG 274 HG3 -0.31 -0.01 -0.60 -0.04 1.67 0.71 3k4lB1 ARG 274 HD2 -0.47 -0.05 -0.02 -0.04 3.22 2.64 3k4lB1 ARG 274 HD3 -1.76 -0.02 -0.06 -0.04 3.22 1.34 3k4lB1 PHE 275 H 0.11 0.59 0.23 -0.55 8.34 8.72 3k4lB1 PHE 275 HA -0.06 0.34 0.95 -0.75 4.62 5.10 3k4lB1 PHE 275 HB2 0.06 0.05 -0.22 -0.04 3.15 3.00 3k4lB1 PHE 275 HB3 0.08 -0.02 -0.04 -0.04 3.06 3.05 3k4lB1 PHE 275 HD2 -0.05 0.07 -0.30 -0.04 7.28 6.96 3k4lB1 PHE 275 HE2 -0.08 0.03 -0.34 -0.04 7.38 6.96 3k4lB1 PHE 275 HZ -0.02 -0.08 -0.24 -0.04 7.32 6.94 3k4lB1 ASN 276 H -0.78 0.58 0.33 -0.55 8.53 8.12 3k4lB1 ASN 276 HA -0.66 0.09 0.67 -0.75 4.76 4.11 3k4lB1 ASN 276 HB2 -0.56 -0.00 0.14 -0.04 2.88 2.42 3k4lB1 ASN 276 HB3 -1.18 0.02 -0.02 -0.04 2.79 1.57 3k4lB1 ASN 276 HD21 -0.09 0.02 0.03 -0.04 7.03 6.95 3k4lB1 ASN 276 HD22 -0.29 -0.02 0.08 -0.04 7.74 7.46 3k4lB1 LEU 277 H -0.66 0.21 0.11 -0.55 8.37 7.48 3k4lB1 LEU 277 HA -0.62 0.21 0.88 -0.75 4.35 4.08 3k4lB1 LEU 277 HB2 0.03 0.02 -0.06 -0.04 1.64 1.58 3k4lB1 LEU 277 HB3 -0.17 0.03 0.09 -0.04 1.64 1.55 3k4lB1 LEU 277 HG -0.09 -0.01 -0.42 -0.04 1.64 1.08 3k4lB1 LEU 277 HD13 -0.00 -0.00 -0.21 -0.04 0.93 0.67 3k4lB1 LEU 277 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3k4lB1 PHE 278 H -0.28 0.53 0.20 -0.55 8.34 8.24 3k4lB1 PHE 278 HA -0.10 0.18 0.83 -0.75 4.62 4.78 3k4lB1 PHE 278 HB2 -0.28 -0.03 0.18 -0.04 3.15 2.97 3k4lB1 PHE 278 HB3 0.04 0.02 0.01 -0.04 3.06 3.09 3k4lB1 PHE 278 HD2 -0.73 0.01 -0.10 -0.04 7.28 6.43 3k4lB1 PHE 278 HE2 -0.33 0.01 -0.07 -0.04 7.38 6.95 3k4lB1 PHE 278 HZ -0.06 0.04 -0.07 -0.04 7.32 7.18 3k4lB1 PRO 279 HA 0.06 0.15 0.79 -0.51 4.44 4.93 3k4lB1 PRO 279 HB2 0.04 -0.00 0.08 -0.04 2.28 2.35 3k4lB1 PRO 279 HB3 0.03 -0.02 0.19 -0.04 2.02 2.18 3k4lB1 PRO 279 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3k4lB1 PRO 279 HG3 -0.01 -0.01 -0.08 -0.04 2.03 1.90 3k4lB1 PRO 279 HD2 0.05 0.11 0.19 -0.04 3.68 3.99 3k4lB1 PRO 279 HD3 -0.04 0.34 -0.04 -0.04 3.65 3.86 3k4lB1 ALA 280 H 0.04 0.47 -0.06 -0.55 8.40 8.30 3k4lB1 ALA 280 HA 0.03 0.28 0.24 -0.75 4.34 4.14 3k4lB1 ALA 280 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 3k4lB1 VAL 281 H 0.06 0.55 -0.12 -0.55 8.24 8.18 3k4lB1 VAL 281 HA -0.01 0.21 0.83 -0.75 4.13 4.41 3k4lB1 VAL 281 HB 0.25 -0.01 -0.02 -0.04 2.12 2.29 3k4lB1 VAL 281 HG13 -0.09 -0.02 -0.37 -0.04 0.97 0.44 3k4lB1 VAL 281 HG23 0.14 0.04 -0.29 -0.04 0.95 0.81 3k4lB1 ALA 282 H -0.04 0.51 0.13 -0.55 8.40 8.46 3k4lB1 ALA 282 HA -0.09 -0.04 0.74 -0.75 4.34 4.20 3k4lB1 ALA 282 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 3k4lB1 CYS 283 H -0.06 0.09 0.12 -0.55 8.50 8.10 3k4lB1 CYS 283 HA -0.08 0.18 0.82 -0.75 4.58 4.75 3k4lB1 CYS 283 HB2 -0.05 -0.06 0.07 -0.04 2.97 2.88 3k4lB1 CYS 283 HB3 -0.07 0.05 -0.05 -0.04 2.97 2.85 3k4lB1 GLU 284 H -0.01 0.58 0.28 -0.55 8.60 8.90 3k4lB1 GLU 284 HA -0.03 0.15 0.72 -0.75 4.29 4.38 3k4lB1 GLU 284 HB2 0.01 0.02 -0.04 -0.04 2.09 2.04 3k4lB1 GLU 284 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 3k4lB1 GLU 284 HG2 0.02 0.01 -0.27 -0.04 2.34 2.07 3k4lB1 GLU 284 HG3 0.04 0.01 -0.38 -0.04 2.34 1.97 3k4lB1 ARG 285 H 0.01 0.20 0.21 -0.55 8.46 8.32 3k4lB1 ARG 285 HA -0.03 0.23 0.72 -0.75 4.34 4.50 3k4lB1 ARG 285 HB2 -0.08 0.08 -0.45 -0.04 1.90 1.41 3k4lB1 ARG 285 HB3 -0.09 -0.15 -0.06 -0.04 1.80 1.45 3k4lB1 ARG 285 HG2 -0.09 -0.06 -0.33 -0.04 1.67 1.15 3k4lB1 ARG 285 HG3 -0.05 0.08 0.01 -0.04 1.67 1.67 3k4lB1 ARG 285 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 3k4lB1 ARG 285 HD3 -0.09 0.26 0.01 -0.04 3.22 3.35 3k4lB1 VAL 286 H -0.02 0.25 0.10 -0.55 8.24 8.01 3k4lB1 VAL 286 HA -0.05 0.19 1.07 -0.75 4.13 4.58 3k4lB1 VAL 286 HB -0.19 0.02 0.00 -0.04 2.12 1.91 3k4lB1 VAL 286 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 3k4lB1 VAL 286 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 3k4lB1 VAL 287 H -0.05 0.67 0.28 -0.55 8.24 8.59 3k4lB1 VAL 287 HA -0.04 0.17 0.75 -0.75 4.13 4.26 3k4lB1 VAL 287 HB 0.04 -0.14 0.17 -0.04 2.12 2.15 3k4lB1 VAL 287 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 3k4lB1 VAL 287 HG23 0.10 0.02 -0.13 -0.04 0.95 0.89 3k4lB1 ARG 288 H -0.03 0.28 0.24 -0.55 8.46 8.40 3k4lB1 ARG 288 HA 0.12 0.10 0.81 -0.75 4.34 4.62 3k4lB1 ARG 288 HB2 -0.04 0.04 0.16 -0.04 1.90 2.02 3k4lB1 ARG 288 HB3 0.12 -0.02 0.12 -0.04 1.80 1.97 3k4lB1 ARG 288 HG2 -0.06 -0.10 -0.07 -0.04 1.67 1.41 3k4lB1 ARG 288 HG3 -0.12 0.12 0.04 -0.04 1.67 1.66 3k4lB1 ARG 288 HD2 -0.19 -0.06 -0.01 -0.04 3.22 2.93 3k4lB1 ARG 288 HD3 -1.18 -0.04 -0.09 -0.04 3.22 1.86 3k4lB1 ASN 289 H 0.07 0.44 0.29 -0.55 8.53 8.78 3k4lB1 ASN 289 HA 0.01 0.16 0.74 -0.75 4.76 4.92 3k4lB1 ASN 289 HB2 0.00 -0.04 0.18 -0.04 2.88 2.98 3k4lB1 ASN 289 HB3 0.02 0.11 0.11 -0.04 2.79 3.00 3k4lB1 ASN 289 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 3k4lB1 ASN 289 HD22 0.00 0.12 0.00 -0.04 7.74 7.82 3k4lB1 ALA 290 H -0.01 0.13 0.15 -0.55 8.40 8.12 3k4lB1 ALA 290 HA -0.03 0.22 0.57 -0.75 4.34 4.35 3k4lB1 ALA 290 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3k4lB1 LEU 291 H -0.04 -0.02 -0.14 -0.55 8.37 7.62 3k4lB1 LEU 291 HA -0.05 0.13 0.40 -0.75 4.35 4.08 3k4lB1 LEU 291 HB2 -0.05 -0.11 0.05 -0.04 1.64 1.49 3k4lB1 LEU 291 HB3 -0.10 0.04 -0.20 -0.04 1.64 1.33 3k4lB1 LEU 291 HG -0.03 -0.03 0.02 -0.04 1.64 1.55 3k4lB1 LEU 291 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.85 3k4lB1 LEU 291 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 3k4lB1 ASN 292 H -0.09 0.21 -0.56 -0.55 8.53 7.55 3k4lB1 ASN 292 HA -0.18 0.01 0.27 -0.75 4.76 4.10 3k4lB1 ASN 292 HB2 -0.13 0.17 -0.11 -0.04 2.88 2.76 3k4lB1 ASN 292 HB3 -0.15 -0.03 0.19 -0.04 2.79 2.76 3k4lB1 ASN 292 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 3k4lB1 ASN 292 HD22 -0.04 -0.02 -0.09 -0.04 7.74 7.55 3k4lB1 SER 293 H -0.29 -0.15 -0.07 -0.55 8.46 7.41 3k4lB1 SER 293 HA -0.57 0.69 1.01 -0.75 4.49 4.86 3k4lB1 SER 293 HB2 -0.11 0.00 0.13 -0.04 3.95 3.93 3k4lB1 SER 293 HB3 -0.16 0.11 -0.14 -0.04 3.93 3.70 3k4lB1 GLU 294 H -0.09 0.08 0.21 -0.55 8.60 8.25 3k4lB1 GLU 294 HA 0.23 -0.02 0.65 -0.75 4.29 4.40 3k4lB1 GLU 294 HB2 0.06 -0.13 -0.04 -0.04 2.09 1.93 3k4lB1 GLU 294 HB3 0.12 0.22 -0.07 -0.04 1.99 2.22 3k4lB1 GLU 294 HG2 0.12 -0.01 0.27 -0.04 2.34 2.68 3k4lB1 GLU 294 HG3 0.05 -0.03 -0.17 -0.04 2.34 2.14 3k4lB1 ILE 295 H 0.17 0.16 0.10 -0.55 8.25 8.12 3k4lB1 ILE 295 HA 0.01 0.27 0.96 -0.75 4.18 4.67 3k4lB1 ILE 295 HB -0.42 0.04 -0.01 -0.04 1.89 1.46 3k4lB1 ILE 295 HG12 -0.01 -0.13 -0.17 -0.04 1.49 1.14 3k4lB1 ILE 295 HG13 -0.22 0.01 -0.11 -0.04 1.21 0.84 3k4lB1 ILE 295 HG23 -0.76 -0.01 -0.15 -0.04 0.93 -0.04 3k4lB1 ILE 295 HD13 -0.06 0.02 -0.25 -0.04 0.88 0.54 3k4lB1 GLU 296 H -0.06 0.80 0.32 -0.55 8.60 9.11 3k4lB1 GLU 296 HA 0.08 0.16 0.61 -0.75 4.29 4.39 3k4lB1 GLU 296 HB2 0.03 0.03 -0.03 -0.04 2.09 2.08 3k4lB1 GLU 296 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.99 3k4lB1 GLU 296 HG2 0.04 -0.05 -0.23 -0.04 2.34 2.06 3k4lB1 GLU 296 HG3 0.03 -0.03 -0.10 -0.04 2.34 2.20 3k4lB1 SER 297 H -0.11 0.18 0.23 -0.55 8.46 8.22 3k4lB1 SER 297 HA 0.22 0.19 0.64 -0.75 4.49 4.79 3k4lB1 SER 297 HB2 0.04 0.03 -0.06 -0.04 3.95 3.92 3k4lB1 SER 297 HB3 0.07 0.10 -0.46 -0.04 3.93 3.60 3k4lB1 LEU 298 H 0.15 0.86 0.36 -0.55 8.37 9.19 3k4lB1 LEU 298 HA 0.05 0.21 1.04 -0.75 4.35 4.90 3k4lB1 LEU 298 HB2 0.27 -0.01 -0.04 -0.04 1.64 1.82 3k4lB1 LEU 298 HB3 0.10 0.00 0.11 -0.04 1.64 1.81 3k4lB1 LEU 298 HG -0.09 0.04 -0.42 -0.04 1.64 1.12 3k4lB1 LEU 298 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 3k4lB1 LEU 298 HD23 -0.12 -0.02 -0.18 -0.04 0.89 0.53 3k4lB1 HIS 299 H 0.16 0.72 0.32 -0.55 8.41 9.06 3k4lB1 HIS 299 HA -0.02 0.27 1.08 -0.75 4.63 5.21 3k4lB1 HIS 299 HB2 -0.04 -0.02 0.20 -0.04 3.26 3.36 3k4lB1 HIS 299 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.16 3k4lB1 HIS 299 HD2 -0.02 -0.05 -0.23 -0.04 6.97 6.62 3k4lB1 HIS 299 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 3k4lB1 ILE 300 H -0.03 0.66 0.38 -0.55 8.25 8.71 3k4lB1 ILE 300 HA -0.05 0.20 0.96 -0.75 4.18 4.53 3k4lB1 ILE 300 HB -0.23 -0.00 -0.18 -0.04 1.89 1.44 3k4lB1 ILE 300 HG12 -0.07 0.04 -0.14 -0.04 1.49 1.28 3k4lB1 ILE 300 HG13 0.10 -0.06 -0.21 -0.04 1.21 1.00 3k4lB1 ILE 300 HG23 -0.56 0.00 -0.36 -0.04 0.93 -0.03 3k4lB1 ILE 300 HD13 -0.30 0.00 -0.20 -0.04 0.88 0.34 3k4lB1 HIS 301 H 0.07 0.79 0.23 -0.55 8.41 8.96 3k4lB1 HIS 301 HA 0.03 0.20 0.81 -0.75 4.63 4.92 3k4lB1 HIS 301 HB2 0.01 0.02 -0.09 -0.04 3.26 3.16 3k4lB1 HIS 301 HB3 0.02 -0.04 0.12 -0.04 3.20 3.25 3k4lB1 HIS 301 HD2 0.00 0.08 -0.46 -0.04 6.97 6.55 3k4lB1 HIS 301 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.65 3k4lB1 ASP 302 H 0.15 0.82 0.17 -0.55 8.40 8.99 3k4lB1 ASP 302 HA -0.02 0.12 0.77 -0.75 4.63 4.75 3k4lB1 ASP 302 HB2 0.17 0.05 0.06 -0.04 2.71 2.95 3k4lB1 ASP 302 HB3 0.20 -0.04 0.19 -0.04 2.70 3.02 3k4lB1 LEU 303 H -0.10 0.70 0.40 -0.55 8.37 8.83 3k4lB1 LEU 303 HA -0.33 0.12 0.29 -0.75 4.35 3.67 3k4lB1 LEU 303 HB2 -0.02 0.08 0.13 -0.04 1.64 1.78 3k4lB1 LEU 303 HB3 -0.00 -0.00 0.06 -0.04 1.64 1.65 3k4lB1 LEU 303 HG -0.13 0.01 -0.02 -0.04 1.64 1.46 3k4lB1 LEU 303 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 3k4lB1 LEU 303 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3k4lB1 ILE 304 H -0.01 0.07 -0.08 -0.55 8.25 7.68 3k4lB1 ILE 304 HA 0.01 0.16 0.65 -0.75 4.18 4.25 3k4lB1 ILE 304 HB 0.02 -0.08 0.13 -0.04 1.89 1.92 3k4lB1 ILE 304 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 3k4lB1 ILE 304 HG13 0.03 0.01 0.02 -0.04 1.21 1.23 3k4lB1 ILE 304 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 3k4lB1 ILE 304 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 3k4lB1 SER 305 H 0.03 0.00 -0.04 -0.55 8.46 7.91 3k4lB1 SER 305 HA 0.04 0.14 0.48 -0.75 4.49 4.40 3k4lB1 SER 305 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 3k4lB1 SER 305 HB3 0.07 -0.02 0.10 -0.04 3.93 4.03 3k4lB1 GLY 306 H 0.00 0.30 -0.27 -0.55 8.43 7.92 3k4lB1 GLY 306 HA2 0.15 0.04 0.27 -0.51 4.01 3.97 3k4lB1 GLY 306 HA3 0.09 0.09 0.57 -0.51 4.01 4.25 3k4lB1 ASP 307 H 0.09 -0.05 -0.23 -0.55 8.40 7.66 3k4lB1 ASP 307 HA -0.04 0.16 0.46 -0.75 4.63 4.46 3k4lB1 ASP 307 HB2 -0.01 -0.08 -0.03 -0.04 2.71 2.55 3k4lB1 ASP 307 HB3 -0.44 0.08 0.06 -0.04 2.70 2.36 3k4lB1 ARG 308 H -0.27 0.16 0.22 -0.55 8.46 8.01 3k4lB1 ARG 308 HA -0.00 0.24 1.18 -0.75 4.34 5.00 3k4lB1 ARG 308 HB2 -0.11 -0.06 0.11 -0.04 1.90 1.80 3k4lB1 ARG 308 HB3 -0.02 0.07 0.11 -0.04 1.80 1.91 3k4lB1 ARG 308 HG2 0.08 0.04 0.01 -0.04 1.67 1.76 3k4lB1 ARG 308 HG3 -0.00 -0.00 -0.20 -0.04 1.67 1.42 3k4lB1 ARG 308 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.02 3k4lB1 ARG 308 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.08 3k4lB1 PHE 309 H 0.05 0.56 0.37 -0.55 8.34 8.77 3k4lB1 PHE 309 HA -0.07 0.15 0.80 -0.75 4.62 4.74 3k4lB1 PHE 309 HB2 -0.11 -0.04 -0.09 -0.04 3.15 2.87 3k4lB1 PHE 309 HB3 -0.08 0.05 0.04 -0.04 3.06 3.02 3k4lB1 PHE 309 HD2 -0.05 0.00 -0.14 -0.04 7.28 7.05 3k4lB1 PHE 309 HE2 -0.02 -0.03 -0.11 -0.04 7.38 7.18 3k4lB1 PHE 309 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.15 3k4lB1 GLU 310 H 0.05 0.31 0.18 -0.55 8.60 8.59 3k4lB1 GLU 310 HA -0.35 0.20 0.79 -0.75 4.29 4.18 3k4lB1 GLU 310 HB2 -0.16 -0.04 0.04 -0.04 2.09 1.88 3k4lB1 GLU 310 HB3 -0.10 0.03 -0.02 -0.04 1.99 1.86 3k4lB1 GLU 310 HG2 -0.73 0.01 -0.11 -0.04 2.34 1.46 3k4lB1 GLU 310 HG3 -0.59 -0.00 -0.10 -0.04 2.34 1.60 3k4lB1 ILE 311 H -0.05 0.74 0.32 -0.55 8.25 8.71 3k4lB1 ILE 311 HA 0.07 0.21 0.96 -0.75 4.18 4.67 3k4lB1 ILE 311 HB -0.02 -0.03 0.06 -0.04 1.89 1.87 3k4lB1 ILE 311 HG12 -0.10 -0.08 -0.31 -0.04 1.49 0.96 3k4lB1 ILE 311 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.02 3k4lB1 ILE 311 HG23 0.30 0.01 -0.19 -0.04 0.93 1.01 3k4lB1 ILE 311 HD13 0.06 0.07 -0.09 -0.04 0.88 0.88 3k4lB1 LYS 312 H 0.10 0.27 0.18 -0.55 8.42 8.42 3k4lB1 LYS 312 HA 0.20 0.12 0.91 -0.75 4.32 4.80 3k4lB1 LYS 312 HB2 0.07 -0.01 0.05 -0.04 1.87 1.94 3k4lB1 LYS 312 HB3 0.05 0.03 0.16 -0.04 1.79 1.99 3k4lB1 LYS 312 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.38 3k4lB1 LYS 312 HG3 0.08 0.06 -0.27 -0.04 1.46 1.29 3k4lB1 LYS 312 HD2 0.16 0.21 0.16 -0.04 1.69 2.18 3k4lB1 LYS 312 HD3 0.08 -0.08 0.06 -0.04 1.68 1.69 3k4lB1 LYS 312 HE2 0.07 -0.09 0.00 -0.04 2.99 2.93 3k4lB1 LYS 312 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.98 3k4lB1 ALA 313 H 0.13 0.32 0.12 -0.55 8.40 8.43 3k4lB1 ALA 313 HA -0.02 0.49 0.65 -0.75 4.34 4.71 3k4lB1 ALA 313 HB3 -0.44 -0.01 -0.32 -0.04 1.41 0.59 3k4lB1 ASP 314 H -0.05 0.35 0.31 -0.55 8.40 8.46 3k4lB1 ASP 314 HA 0.09 0.06 0.76 -0.75 4.63 4.78 3k4lB1 ASP 314 HB2 -0.00 0.16 0.23 -0.04 2.71 3.06 3k4lB1 ASP 314 HB3 0.14 -0.04 0.10 -0.04 2.70 2.86 3k4lB1 VAL 315 H -0.28 0.38 0.17 -0.55 8.24 7.96 3k4lB1 VAL 315 HA -0.13 0.24 0.96 -0.75 4.13 4.44 3k4lB1 VAL 315 HB -0.32 -0.07 0.08 -0.04 2.12 1.77 3k4lB1 VAL 315 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.50 3k4lB1 VAL 315 HG23 -0.93 0.01 -0.18 -0.04 0.95 -0.19 3k4lB1 TYR 316 H 0.23 0.72 0.32 -0.55 8.29 9.01 3k4lB1 TYR 316 HA -0.03 0.16 0.96 -0.75 4.56 4.90 3k4lB1 TYR 316 HB2 -0.02 -0.02 0.15 -0.04 3.06 3.13 3k4lB1 TYR 316 HB3 -0.03 -0.05 -0.07 -0.04 2.98 2.78 3k4lB1 TYR 316 HD2 0.02 0.07 -0.13 -0.04 7.15 7.06 3k4lB1 TYR 316 HE2 0.05 0.12 -0.23 -0.04 6.85 6.75 3k4lB1 VAL 317 H -0.05 0.65 0.30 -0.55 8.24 8.59 3k4lB1 VAL 317 HA -0.12 0.25 0.91 -0.75 4.13 4.42 3k4lB1 VAL 317 HB -0.31 0.00 0.15 -0.04 2.12 1.91 3k4lB1 VAL 317 HG13 -1.12 -0.03 -0.25 -0.04 0.97 -0.47 3k4lB1 VAL 317 HG23 -0.31 0.01 -0.27 -0.04 0.95 0.34 3k4lB1 LEU 318 H -0.16 0.70 0.33 -0.55 8.37 8.69 3k4lB1 LEU 318 HA -0.09 0.08 1.05 -0.75 4.35 4.64 3k4lB1 LEU 318 HB2 -0.18 0.01 0.25 -0.04 1.64 1.68 3k4lB1 LEU 318 HB3 -0.11 -0.07 0.11 -0.04 1.64 1.53 3k4lB1 LEU 318 HG -0.12 0.09 -0.10 -0.04 1.64 1.48 3k4lB1 LEU 318 HD13 -0.18 0.01 -0.07 -0.04 0.93 0.65 3k4lB1 LEU 318 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 3k4lB1 THR 319 H -0.07 0.75 0.24 -0.55 8.28 8.65 3k4lB1 THR 319 HA -0.02 0.24 0.82 -0.75 4.39 4.68 3k4lB1 THR 319 HB -0.00 -0.28 0.11 -0.04 4.32 4.10 3k4lB1 THR 319 HG23 -0.10 0.01 -0.34 -0.04 1.22 0.76 3k4lB1 ALA 320 H 0.00 0.23 -0.04 -0.55 8.40 8.05 3k4lB1 ALA 320 HA 0.02 0.10 0.60 -0.75 4.34 4.30 3k4lB1 ALA 320 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 3k4lB1 GLY 321 H 0.06 0.11 -0.35 -0.55 8.43 7.71 3k4lB1 GLY 321 HA2 0.08 0.01 0.42 -0.51 4.01 4.01 3k4lB1 GLY 321 HA3 0.09 0.21 0.85 -0.51 4.01 4.66 3k4lB1 ALA 322 H 0.09 0.21 0.16 -0.55 8.40 8.31 3k4lB1 ALA 322 HA 0.11 0.03 0.21 -0.75 4.34 3.94 3k4lB1 ALA 322 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 3k4lB1 VAL 323 H 0.04 0.03 -0.16 -0.55 8.24 7.59 3k4lB1 VAL 323 HA 0.07 0.22 0.48 -0.75 4.13 4.14 3k4lB1 VAL 323 HB -0.23 -0.06 0.04 -0.04 2.12 1.82 3k4lB1 VAL 323 HG13 -0.22 0.04 -0.18 -0.04 0.97 0.57 3k4lB1 VAL 323 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 3k4lB1 HIS 324 H -0.00 0.06 -0.20 -0.55 8.41 7.73 3k4lB1 HIS 324 HA 0.04 0.14 0.39 -0.75 4.63 4.44 3k4lB1 HIS 324 HB2 0.02 0.22 0.07 -0.04 3.26 3.54 3k4lB1 HIS 324 HB3 -0.01 0.01 0.03 -0.04 3.20 3.19 3k4lB1 HIS 324 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 3k4lB1 HIS 324 HE1 0.07 0.07 -0.04 -0.04 7.75 7.81 3k4lB1 ASN 325 H 0.11 0.62 -0.35 -0.55 8.53 8.37 3k4lB1 ASN 325 HA -0.03 0.01 0.55 -0.75 4.76 4.55 3k4lB1 ASN 325 HB2 0.17 0.18 -0.02 -0.04 2.88 3.17 3k4lB1 ASN 325 HB3 -0.13 0.07 -0.18 -0.04 2.79 2.51 3k4lB1 ASN 325 HD21 -0.04 0.25 0.07 -0.04 7.03 7.28 3k4lB1 ASN 325 HD22 0.08 -0.03 -0.12 -0.04 7.74 7.62 3k4lB1 THR 326 H 0.13 0.24 -0.48 -0.55 8.28 7.62 3k4lB1 THR 326 HA 0.04 0.06 0.22 -0.75 4.39 3.96 3k4lB1 THR 326 HB 0.33 0.12 0.08 -0.04 4.32 4.81 3k4lB1 THR 326 HG23 0.27 0.02 -0.03 -0.04 1.22 1.43 3k4lB1 GLN 327 H -0.03 0.39 -0.08 -0.55 8.47 8.20 3k4lB1 GLN 327 HA -1.58 0.08 0.37 -0.75 4.36 2.48 3k4lB1 GLN 327 HB2 -0.03 0.01 0.04 -0.04 2.15 2.12 3k4lB1 GLN 327 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 3k4lB1 GLN 327 HG2 -0.22 0.01 -0.19 -0.04 2.40 1.96 3k4lB1 GLN 327 HG3 -0.42 0.12 -0.04 -0.04 2.39 2.01 3k4lB1 GLN 327 HE21 0.20 -0.18 -0.13 -0.04 6.97 6.82 3k4lB1 GLN 327 HE22 0.23 0.60 -0.07 -0.04 7.69 8.41 3k4lB1 LEU 328 H -0.10 0.43 -0.30 -0.55 8.37 7.86 3k4lB1 LEU 328 HA -0.09 0.15 0.29 -0.75 4.35 3.94 3k4lB1 LEU 328 HB2 -0.05 0.03 0.06 -0.04 1.64 1.64 3k4lB1 LEU 328 HB3 -0.09 0.04 0.08 -0.04 1.64 1.63 3k4lB1 LEU 328 HG -0.07 -0.04 -0.23 -0.04 1.64 1.25 3k4lB1 LEU 328 HD13 -0.04 0.01 -0.49 -0.04 0.93 0.36 3k4lB1 LEU 328 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.64 3k4lB1 LEU 329 H -0.13 0.43 -0.30 -0.55 8.37 7.83 3k4lB1 LEU 329 HA -0.05 -0.02 0.33 -0.75 4.35 3.85 3k4lB1 LEU 329 HB2 -0.13 0.14 0.09 -0.04 1.64 1.70 3k4lB1 LEU 329 HB3 -0.27 -0.04 -0.10 -0.04 1.64 1.19 3k4lB1 LEU 329 HG -0.26 0.08 0.01 -0.04 1.64 1.42 3k4lB1 LEU 329 HD13 -0.32 -0.03 -0.15 -0.04 0.93 0.40 3k4lB1 LEU 329 HD23 -0.77 -0.02 -0.09 -0.04 0.89 -0.03 3k4lB1 VAL 330 H -0.12 0.59 -0.09 -0.55 8.24 8.07 3k4lB1 VAL 330 HA 0.08 0.37 0.49 -0.75 4.13 4.31 3k4lB1 VAL 330 HB -0.31 0.03 0.08 -0.04 2.12 1.87 3k4lB1 VAL 330 HG13 0.11 -0.02 -0.21 -0.04 0.97 0.81 3k4lB1 VAL 330 HG23 0.15 0.03 -0.04 -0.04 0.95 1.04 3k4lB1 ASN 331 H -0.13 0.56 -0.21 -0.55 8.53 8.20 3k4lB1 ASN 331 HA -0.04 0.01 0.50 -0.75 4.76 4.47 3k4lB1 ASN 331 HB2 -0.10 0.00 0.14 -0.04 2.88 2.88 3k4lB1 ASN 331 HB3 -0.07 0.19 0.15 -0.04 2.79 3.03 3k4lB1 ASN 331 HD21 -0.04 -0.14 -0.01 -0.04 7.03 6.80 3k4lB1 ASN 331 HD22 -0.05 0.73 0.12 -0.04 7.74 8.50 3k4lB1 SER 332 H 0.03 0.24 -0.54 -0.55 8.46 7.65 3k4lB1 SER 332 HA -0.03 0.11 0.86 -0.75 4.49 4.68 3k4lB1 SER 332 HB2 0.22 0.04 0.17 -0.04 3.95 4.35 3k4lB1 SER 332 HB3 0.05 0.18 0.32 -0.04 3.93 4.43 3k4lB1 GLY 333 H 0.02 0.42 -0.29 -0.55 8.43 8.03 3k4lB1 GLY 333 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 3k4lB1 GLY 333 HA3 -0.12 0.05 0.64 -0.51 4.01 4.06 3k4lB1 PHE 334 H 0.24 0.42 -0.07 -0.55 8.34 8.39 3k4lB1 PHE 334 HA 0.02 0.08 0.76 -0.75 4.62 4.72 3k4lB1 PHE 334 HB2 -0.04 -0.03 -0.30 -0.04 3.15 2.74 3k4lB1 PHE 334 HB3 -0.00 -0.04 -0.11 -0.04 3.06 2.87 3k4lB1 PHE 334 HD2 -0.06 0.12 -0.07 -0.04 7.28 7.23 3k4lB1 PHE 334 HE2 -0.33 0.00 -0.09 -0.04 7.38 6.92 3k4lB1 PHE 334 HZ -1.08 -0.08 -0.14 -0.04 7.32 5.99 3k4lB1 GLY 335 H 0.21 0.30 0.06 -0.55 8.43 8.45 3k4lB1 GLY 335 HA2 0.12 0.12 0.28 -0.51 4.01 4.02 3k4lB1 GLY 335 HA3 0.14 -0.01 0.47 -0.51 4.01 4.10 3k4lB1 GLN 336 H 0.12 0.24 0.19 -0.55 8.47 8.48 3k4lB1 GLN 336 HA 0.05 0.09 0.79 -0.75 4.36 4.55 3k4lB1 GLN 336 HB2 0.04 -0.02 -0.13 -0.04 2.15 1.99 3k4lB1 GLN 336 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 3k4lB1 GLN 336 HG2 -0.01 0.10 -0.39 -0.04 2.40 2.05 3k4lB1 GLN 336 HG3 0.00 0.02 -0.04 -0.04 2.39 2.33 3k4lB1 GLN 336 HE21 -0.03 0.21 0.04 -0.04 6.97 7.15 3k4lB1 GLN 336 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 3k4lB1 LEU 337 H 0.06 0.12 0.14 -0.55 8.37 8.14 3k4lB1 LEU 337 HA 0.18 0.10 0.80 -0.75 4.35 4.68 3k4lB1 LEU 337 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 3k4lB1 LEU 337 HB3 0.06 -0.06 0.07 -0.04 1.64 1.66 3k4lB1 LEU 337 HG 0.12 -0.08 -0.19 -0.04 1.64 1.45 3k4lB1 LEU 337 HD13 0.13 0.03 -0.09 -0.04 0.93 0.96 3k4lB1 LEU 337 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 3k4lB1 GLY 338 H 0.27 0.65 0.19 -0.55 8.43 9.00 3k4lB1 GLY 338 HA2 0.18 -0.28 0.40 -0.51 4.01 3.79 3k4lB1 GLY 338 HA3 0.02 0.17 0.66 -0.51 4.01 4.34 3k4lB1 ARG 339 H -0.25 -0.02 0.09 -0.55 8.46 7.73 3k4lB1 ARG 339 HA -2.50 0.06 0.34 -0.75 4.34 1.49 3k4lB1 ARG 339 HB2 -0.44 -0.10 0.11 -0.04 1.90 1.42 3k4lB1 ARG 339 HB3 -0.33 -0.01 0.08 -0.04 1.80 1.49 3k4lB1 ARG 339 HG2 -0.40 0.14 -0.10 -0.04 1.67 1.27 3k4lB1 ARG 339 HG3 -0.64 0.01 0.02 -0.04 1.67 1.01 3k4lB1 ARG 339 HD2 -0.10 -0.04 -0.01 -0.04 3.22 3.03 3k4lB1 ARG 339 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.09 3k4lB1 PRO 340 HA -0.23 0.11 0.20 -0.51 4.44 4.02 3k4lB1 PRO 340 HB2 -0.22 -0.05 -0.02 -0.04 2.28 1.94 3k4lB1 PRO 340 HB3 -0.15 0.06 0.00 -0.04 2.02 1.90 3k4lB1 PRO 340 HG2 -0.31 0.01 0.01 -0.04 2.03 1.71 3k4lB1 PRO 340 HG3 -0.33 0.12 0.02 -0.04 2.03 1.79 3k4lB1 PRO 340 HD2 -0.94 0.03 0.12 -0.04 3.68 2.84 3k4lB1 PRO 340 HD3 -2.58 0.06 0.14 -0.04 3.65 1.23 3k4lB1 ASN 341 H -0.10 0.22 -0.02 -0.55 8.53 8.08 3k4lB1 ASN 341 HA -0.09 0.13 0.80 -0.75 4.76 4.84 3k4lB1 ASN 341 HB2 -0.10 0.13 -0.17 -0.04 2.88 2.70 3k4lB1 ASN 341 HB3 -0.06 0.10 0.07 -0.04 2.79 2.86 3k4lB1 ASN 341 HD21 -0.03 -0.03 -0.12 -0.04 7.03 6.81 3k4lB1 ASN 341 HD22 -0.04 0.05 -0.08 -0.04 7.74 7.63 3k4lB1 PRO 342 HA -0.02 0.13 0.33 -0.51 4.44 4.37 3k4lB1 PRO 342 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 3k4lB1 PRO 342 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 3k4lB1 PRO 342 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.95 3k4lB1 PRO 342 HG3 -0.04 0.05 0.02 -0.04 2.03 2.01 3k4lB1 PRO 342 HD2 -0.06 0.11 0.17 -0.04 3.68 3.86 3k4lB1 PRO 342 HD3 -0.07 0.21 -0.05 -0.04 3.65 3.70 3k4lB1 ALA 343 H -0.03 0.10 -0.32 -0.55 8.40 7.60 3k4lB1 ALA 343 HA -0.02 0.08 0.55 -0.75 4.34 4.20 3k4lB1 ALA 343 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 3k4lB1 ASN 344 H -0.02 0.26 -0.83 -0.55 8.53 7.39 3k4lB1 ASN 344 HA -0.01 0.03 0.39 -0.75 4.76 4.41 3k4lB1 ASN 344 HB2 -0.02 0.11 -0.01 -0.04 2.88 2.92 3k4lB1 ASN 344 HB3 -0.03 -0.08 -0.19 -0.04 2.79 2.45 3k4lB1 ASN 344 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.87 3k4lB1 ASN 344 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.71 3k4lB1 PRO 345 HA 0.00 0.08 0.39 -0.51 4.44 4.41 3k4lB1 PRO 345 HB2 0.02 0.10 -0.05 -0.04 2.28 2.31 3k4lB1 PRO 345 HB3 0.01 -0.01 0.10 -0.04 2.02 2.09 3k4lB1 PRO 345 HG2 0.01 -0.03 0.05 -0.04 2.03 2.01 3k4lB1 PRO 345 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 3k4lB1 PRO 345 HD2 -0.00 0.04 0.06 -0.04 3.68 3.74 3k4lB1 PRO 345 HD3 -0.01 0.18 0.00 -0.04 3.65 3.78 3k4lB1 PRO 346 HA 0.02 0.07 0.41 -0.51 4.44 4.43 3k4lB1 PRO 346 HB2 0.06 0.07 -0.22 -0.04 2.28 2.15 3k4lB1 PRO 346 HB3 0.05 0.09 -0.30 -0.04 2.02 1.82 3k4lB1 PRO 346 HG2 0.06 -0.07 -0.11 -0.04 2.03 1.88 3k4lB1 PRO 346 HG3 0.07 0.07 -0.03 -0.04 2.03 2.09 3k4lB1 PRO 346 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 3k4lB1 PRO 346 HD3 0.02 0.13 0.12 -0.04 3.65 3.88 3k4lB1 GLU 347 H 0.02 0.13 0.15 -0.55 8.60 8.35 3k4lB1 GLU 347 HA 0.02 0.15 0.64 -0.75 4.29 4.35 3k4lB1 GLU 347 HB2 0.00 0.01 0.17 -0.04 2.09 2.24 3k4lB1 GLU 347 HB3 0.01 0.01 -0.00 -0.04 1.99 1.96 3k4lB1 GLU 347 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 3k4lB1 GLU 347 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 3k4lB1 LEU 348 H 0.04 0.16 0.09 -0.55 8.37 8.12 3k4lB1 LEU 348 HA 0.10 0.09 0.55 -0.75 4.35 4.34 3k4lB1 LEU 348 HB2 -0.02 0.06 0.19 -0.04 1.64 1.83 3k4lB1 LEU 348 HB3 0.06 -0.07 0.12 -0.04 1.64 1.71 3k4lB1 LEU 348 HG 0.19 -0.02 0.01 -0.04 1.64 1.77 3k4lB1 LEU 348 HD13 0.06 0.01 -0.00 -0.04 0.93 0.96 3k4lB1 LEU 348 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 3k4lB1 LEU 349 H 0.17 0.15 0.17 -0.55 8.37 8.32 3k4lB1 LEU 349 HA 0.15 0.05 0.39 -0.75 4.35 4.19 3k4lB1 LEU 349 HB2 0.25 -0.01 -0.06 -0.04 1.64 1.78 3k4lB1 LEU 349 HB3 0.15 -0.07 0.18 -0.04 1.64 1.86 3k4lB1 LEU 349 HG 0.41 0.00 -0.04 -0.04 1.64 1.97 3k4lB1 LEU 349 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.74 3k4lB1 LEU 349 HD23 0.22 0.01 0.14 -0.04 0.89 1.23 3k4lB1 PRO 350 HA 0.09 0.14 0.39 -0.51 4.44 4.55 3k4lB1 PRO 350 HB2 0.07 -0.01 -0.07 -0.04 2.28 2.24 3k4lB1 PRO 350 HB3 0.06 0.20 -0.02 -0.04 2.02 2.22 3k4lB1 PRO 350 HG2 0.07 -0.02 -0.05 -0.04 2.03 1.99 3k4lB1 PRO 350 HG3 0.05 0.05 -0.03 -0.04 2.03 2.06 3k4lB1 PRO 350 HD2 0.08 -0.03 0.10 -0.04 3.68 3.80 3k4lB1 PRO 350 HD3 0.07 0.31 -0.35 -0.04 3.65 3.64 3k4lB1 SER 351 H 0.12 0.02 -0.49 -0.55 8.46 7.57 3k4lB1 SER 351 HA 0.21 0.18 0.66 -0.75 4.49 4.79 3k4lB1 SER 351 HB2 0.12 -0.03 -0.34 -0.04 3.95 3.65 3k4lB1 SER 351 HB3 0.17 0.16 -0.15 -0.04 3.93 4.08 3k4lB1 LEU 352 H 0.14 0.37 -0.27 -0.55 8.37 8.07 3k4lB1 LEU 352 HA 0.15 -0.02 0.32 -0.75 4.35 4.05 3k4lB1 LEU 352 HB2 0.12 -0.10 0.10 -0.04 1.64 1.72 3k4lB1 LEU 352 HB3 0.14 0.09 0.13 -0.04 1.64 1.97 3k4lB1 LEU 352 HG 0.15 0.07 -0.18 -0.04 1.64 1.65 3k4lB1 LEU 352 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 3k4lB1 LEU 352 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.70 3k4lB1 GLY 353 H 0.17 0.63 0.39 -0.55 8.43 9.07 3k4lB1 GLY 353 HA2 0.17 -0.14 0.52 -0.51 4.01 4.05 3k4lB1 GLY 353 HA3 0.19 0.18 0.67 -0.51 4.01 4.54 3k4lB1 SER 354 H 0.19 0.50 -0.29 -0.55 8.46 8.32 3k4lB1 SER 354 HA 0.06 0.20 0.92 -0.75 4.49 4.92 3k4lB1 SER 354 HB2 0.21 0.09 0.05 -0.04 3.95 4.26 3k4lB1 SER 354 HB3 -0.20 -0.12 0.17 -0.04 3.93 3.74 3k4lB1 TYR 355 H -0.19 0.28 0.22 -0.55 8.29 8.05 3k4lB1 TYR 355 HA 0.07 -0.04 0.22 -0.75 4.56 4.06 3k4lB1 TYR 355 HB2 0.08 0.30 0.10 -0.04 3.06 3.50 3k4lB1 TYR 355 HB3 0.08 -0.09 0.14 -0.04 2.98 3.06 3k4lB1 TYR 355 HD2 0.06 0.08 -0.36 -0.04 7.15 6.89 3k4lB1 TYR 355 HE2 0.05 -0.04 -0.03 -0.04 6.85 6.79 3k4lB1 ILE 356 H 0.15 0.37 -0.24 -0.55 8.25 7.97 3k4lB1 ILE 356 HA 0.16 0.16 0.27 -0.75 4.18 4.02 3k4lB1 ILE 356 HB 0.14 -0.08 -0.13 -0.04 1.89 1.78 3k4lB1 ILE 356 HG12 0.25 0.07 -0.59 -0.04 1.49 1.19 3k4lB1 ILE 356 HG13 0.33 -0.08 -0.49 -0.04 1.21 0.92 3k4lB1 ILE 356 HG23 0.16 0.02 -0.26 -0.04 0.93 0.81 3k4lB1 ILE 356 HD13 0.24 -0.03 -0.39 -0.04 0.88 0.67 3k4lB1 THR 357 H 0.13 0.51 0.25 -0.55 8.28 8.62 3k4lB1 THR 357 HA 0.23 0.18 0.90 -0.75 4.39 4.95 3k4lB1 THR 357 HB 0.01 -0.08 -0.00 -0.04 4.32 4.21 3k4lB1 THR 357 HG23 0.13 0.10 -0.34 -0.04 1.22 1.08 3k4lB1 GLU 358 H 0.13 0.34 0.12 -0.55 8.60 8.64 3k4lB1 GLU 358 HA -0.01 0.11 0.29 -0.75 4.29 3.93 3k4lB1 GLU 358 HB2 -0.32 0.06 -0.06 -0.04 2.09 1.73 3k4lB1 GLU 358 HB3 -0.66 0.03 -0.07 -0.04 1.99 1.25 3k4lB1 GLU 358 HG2 -0.27 -0.06 -0.00 -0.04 2.34 1.97 3k4lB1 GLU 358 HG3 -0.04 0.16 -0.11 -0.04 2.34 2.31 3k4lB1 GLN 359 H 0.11 0.03 0.02 -0.55 8.47 8.08 3k4lB1 GLN 359 HA 0.17 0.13 0.41 -0.75 4.36 4.32 3k4lB1 GLN 359 HB2 0.25 -0.19 0.07 -0.04 2.15 2.23 3k4lB1 GLN 359 HB3 0.26 0.13 0.11 -0.04 2.02 2.48 3k4lB1 GLN 359 HG2 0.05 0.37 0.22 -0.04 2.40 2.99 3k4lB1 GLN 359 HG3 0.01 -0.13 0.02 -0.04 2.39 2.24 3k4lB1 GLN 359 HE21 0.27 0.11 -0.45 -0.04 6.97 6.86 3k4lB1 GLN 359 HE22 -0.01 0.08 -0.24 -0.04 7.69 7.48 3k4lB1 SER 360 H 0.11 0.14 0.11 -0.55 8.46 8.27 3k4lB1 SER 360 HA -0.06 0.10 0.79 -0.75 4.49 4.57 3k4lB1 SER 360 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.91 3k4lB1 SER 360 HB3 0.02 0.03 -0.00 -0.04 3.93 3.94 3k4lB1 LEU 361 H 0.06 0.25 0.18 -0.55 8.37 8.32 3k4lB1 LEU 361 HA -0.14 0.36 1.10 -0.75 4.35 4.91 3k4lB1 LEU 361 HB2 -0.08 0.00 -0.20 -0.04 1.64 1.32 3k4lB1 LEU 361 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.51 3k4lB1 LEU 361 HG -0.13 0.00 -0.35 -0.04 1.64 1.12 3k4lB1 LEU 361 HD13 -0.68 0.05 -0.06 -0.04 0.93 0.20 3k4lB1 LEU 361 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.60 3k4lB1 VAL 362 H -0.22 0.59 0.36 -0.55 8.24 8.42 3k4lB1 VAL 362 HA -0.35 0.33 1.24 -0.75 4.13 4.59 3k4lB1 VAL 362 HB -0.52 0.03 0.08 -0.04 2.12 1.67 3k4lB1 VAL 362 HG13 -1.22 -0.03 -0.13 -0.04 0.97 -0.45 3k4lB1 VAL 362 HG23 -0.37 0.00 -0.10 -0.04 0.95 0.44 3k4lB1 PHE 363 H -0.16 0.52 0.38 -0.55 8.34 8.53 3k4lB1 PHE 363 HA -0.08 0.39 1.07 -0.75 4.62 5.24 3k4lB1 PHE 363 HB2 -0.10 -0.05 -0.15 -0.04 3.15 2.81 3k4lB1 PHE 363 HB3 -0.11 -0.02 -0.03 -0.04 3.06 2.86 3k4lB1 PHE 363 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 3k4lB1 PHE 363 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 3k4lB1 PHE 363 HZ -0.00 -0.00 -0.12 -0.04 7.32 7.15 3k4lB1 CYS 364 H -0.58 0.52 0.40 -0.55 8.50 8.30 3k4lB1 CYS 364 HA -0.82 0.18 0.12 -0.75 4.58 3.31 3k4lB1 CYS 364 HB2 -0.39 0.18 0.22 -0.04 2.97 2.94 3k4lB1 CYS 364 HB3 -0.47 -0.06 -0.03 -0.04 2.97 2.36 3k4lB1 GLN 365 H -0.25 0.61 0.36 -0.55 8.47 8.65 3k4lB1 GLN 365 HA 0.14 0.29 1.00 -0.75 4.36 5.03 3k4lB1 GLN 365 HB2 0.02 -0.05 0.05 -0.04 2.15 2.12 3k4lB1 GLN 365 HB3 0.08 0.05 0.08 -0.04 2.02 2.18 3k4lB1 GLN 365 HG2 0.09 -0.01 0.02 -0.04 2.40 2.46 3k4lB1 GLN 365 HG3 -0.11 -0.08 -0.26 -0.04 2.39 1.90 3k4lB1 GLN 365 HE21 0.10 0.02 -0.09 -0.04 6.97 6.96 3k4lB1 GLN 365 HE22 0.12 -0.03 -0.10 -0.04 7.69 7.63 3k4lB1 THR 366 H 0.24 0.53 0.34 -0.55 8.28 8.84 3k4lB1 THR 366 HA 0.07 0.21 0.83 -0.75 4.39 4.75 3k4lB1 THR 366 HB 0.06 0.04 -0.32 -0.04 4.32 4.06 3k4lB1 THR 366 HG23 -0.26 -0.01 -0.38 -0.04 1.22 0.53 3k4lB1 VAL 367 H 0.02 0.61 0.04 -0.55 8.24 8.37 3k4lB1 VAL 367 HA 0.05 0.20 0.71 -0.75 4.13 4.33 3k4lB1 VAL 367 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 3k4lB1 VAL 367 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3k4lB1 VAL 367 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 3k4lB1 MET 368 H 0.05 0.50 0.20 -0.55 8.47 8.67 3k4lB1 MET 368 HA 0.06 0.10 0.26 -0.75 4.52 4.19 3k4lB1 MET 368 HB2 0.04 0.20 0.19 -0.04 2.15 2.54 3k4lB1 MET 368 HB3 0.03 -0.09 0.04 -0.04 2.03 1.96 3k4lB1 MET 368 HG2 0.04 -0.06 -0.06 -0.04 2.63 2.51 3k4lB1 MET 368 HG3 0.05 -0.03 0.06 -0.04 2.56 2.60 3k4lB1 MET 368 HE3 0.03 -0.00 -0.08 -0.04 2.10 2.02 3k4lB1 SER 369 H 0.03 0.57 0.39 -0.55 8.46 8.89 3k4lB1 SER 369 HA -0.01 0.08 0.55 -0.75 4.49 4.36 3k4lB1 SER 369 HB2 -0.01 -0.13 0.12 -0.04 3.95 3.89 3k4lB1 SER 369 HB3 -0.01 0.20 0.05 -0.04 3.93 4.13 3k4lB1 THR 370 H -0.00 0.18 0.22 -0.55 8.28 8.13 3k4lB1 THR 370 HA 0.01 0.12 0.49 -0.75 4.39 4.26 3k4lB1 THR 370 HB -0.00 -0.04 0.13 -0.04 4.32 4.37 3k4lB1 THR 370 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 3k4lB1 GLU 371 H -0.00 0.09 -0.12 -0.55 8.60 8.02 3k4lB1 GLU 371 HA 0.01 0.08 0.42 -0.75 4.29 4.04 3k4lB1 GLU 371 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 3k4lB1 GLU 371 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 3k4lB1 GLU 371 HG2 0.00 0.05 -0.21 -0.04 2.34 2.14 3k4lB1 GLU 371 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 3k4lB1 LEU 372 H 0.02 0.09 -0.24 -0.55 8.37 7.70 3k4lB1 LEU 372 HA 0.05 0.07 0.49 -0.75 4.35 4.20 3k4lB1 LEU 372 HB2 0.04 0.06 0.12 -0.04 1.64 1.81 3k4lB1 LEU 372 HB3 0.06 -0.00 -0.06 -0.04 1.64 1.60 3k4lB1 LEU 372 HG 0.03 -0.04 0.07 -0.04 1.64 1.65 3k4lB1 LEU 372 HD13 0.06 0.06 0.10 -0.04 0.93 1.10 3k4lB1 LEU 372 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 3k4lB1 ILE 373 H 0.03 0.60 -0.10 -0.55 8.25 8.22 3k4lB1 ILE 373 HA 0.03 0.01 0.49 -0.75 4.18 3.96 3k4lB1 ILE 373 HB 0.02 0.05 0.13 -0.04 1.89 2.05 3k4lB1 ILE 373 HG12 0.02 0.12 -0.09 -0.04 1.49 1.50 3k4lB1 ILE 373 HG13 0.01 -0.00 -0.07 -0.04 1.21 1.11 3k4lB1 ILE 373 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3k4lB1 ILE 373 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 3k4lB1 ASP 374 H 0.03 0.64 -0.11 -0.55 8.40 8.42 3k4lB1 ASP 374 HA 0.04 0.03 0.41 -0.75 4.63 4.36 3k4lB1 ASP 374 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 3k4lB1 ASP 374 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 3k4lB1 SER 375 H 0.06 0.36 -0.41 -0.55 8.46 7.92 3k4lB1 SER 375 HA 0.07 -0.01 0.22 -0.75 4.49 4.02 3k4lB1 SER 375 HB2 0.05 -0.08 0.08 -0.04 3.95 3.96 3k4lB1 SER 375 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 3k4lB1 VAL 376 H 0.12 0.42 -0.31 -0.55 8.24 7.92 3k4lB1 VAL 376 HA 0.40 -0.02 0.38 -0.75 4.13 4.13 3k4lB1 VAL 376 HB 0.05 0.17 0.07 -0.04 2.12 2.37 3k4lB1 VAL 376 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.61 3k4lB1 VAL 376 HG23 0.12 0.05 0.02 -0.04 0.95 1.10 3k4lB1 LYS 377 H 0.08 0.42 -0.33 -0.55 8.42 8.04 3k4lB1 LYS 377 HA 0.05 0.06 0.70 -0.75 4.32 4.38 3k4lB1 LYS 377 HB2 0.05 -0.05 0.12 -0.04 1.87 1.94 3k4lB1 LYS 377 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 3k4lB1 LYS 377 HG2 0.05 0.10 0.05 -0.04 1.46 1.62 3k4lB1 LYS 377 HG3 0.05 0.06 -0.05 -0.04 1.46 1.48 3k4lB1 LYS 377 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 3k4lB1 LYS 377 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 3k4lB1 LYS 377 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.92 3k4lB1 LYS 377 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 3k4lB1 SER 378 H 0.16 0.48 -0.32 -0.55 8.46 8.23 3k4lB1 SER 378 HA 0.05 0.08 0.32 -0.75 4.49 4.18 3k4lB1 SER 378 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 3k4lB1 SER 378 HB3 0.07 0.07 0.15 -0.04 3.93 4.18 3k4lB1 ASP 379 H 0.09 0.09 -0.33 -0.55 8.40 7.70 3k4lB1 ASP 379 HA 0.03 0.19 0.67 -0.75 4.63 4.77 3k4lB1 ASP 379 HB2 0.02 0.02 -0.02 -0.04 2.71 2.69 3k4lB1 ASP 379 HB3 0.05 -0.06 0.15 -0.04 2.70 2.81 3k4lB1 MET 380 H 0.05 0.47 -0.35 -0.55 8.47 8.09 3k4lB1 MET 380 HA 0.09 0.17 0.67 -0.75 4.52 4.70 3k4lB1 MET 380 HB2 0.04 0.12 0.04 -0.04 2.15 2.31 3k4lB1 MET 380 HB3 0.04 -0.01 -0.08 -0.04 2.03 1.94 3k4lB1 MET 380 HG2 0.03 -0.10 -0.04 -0.04 2.63 2.48 3k4lB1 MET 380 HG3 0.04 0.02 -0.06 -0.04 2.56 2.51 3k4lB1 MET 380 HE3 -0.15 0.02 -0.08 -0.04 2.10 1.84 3k4lB1 THR 381 H 0.05 0.73 0.39 -0.55 8.28 8.90 3k4lB1 THR 381 HA 0.01 0.13 0.82 -0.75 4.39 4.60 3k4lB1 THR 381 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 3k4lB1 THR 381 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.03 3k4lB1 ILE 382 H 0.00 0.20 0.12 -0.55 8.25 8.03 3k4lB1 ILE 382 HA -0.09 0.38 1.13 -0.75 4.18 4.85 3k4lB1 ILE 382 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 3k4lB1 ILE 382 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.39 3k4lB1 ILE 382 HG13 -0.01 -0.10 -0.61 -0.04 1.21 0.46 3k4lB1 ILE 382 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 3k4lB1 ILE 382 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 3k4lB1 ARG 383 H -0.12 0.70 0.35 -0.55 8.46 8.84 3k4lB1 ARG 383 HA 0.02 0.09 0.70 -0.75 4.34 4.39 3k4lB1 ARG 383 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 3k4lB1 ARG 383 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3k4lB1 ARG 383 HG2 -0.00 0.08 0.03 -0.04 1.67 1.74 3k4lB1 ARG 383 HG3 -0.02 -0.03 -0.44 -0.04 1.67 1.13 3k4lB1 ARG 383 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3k4lB1 ARG 383 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3k4lB1 GLY 384 H 0.06 0.09 0.10 -0.55 8.43 8.13 3k4lB1 GLY 384 HA2 0.08 -0.02 0.30 -0.51 4.01 3.86 3k4lB1 GLY 384 HA3 0.15 0.09 0.34 -0.51 4.01 4.08 3k4lB1 THR 385 H 0.10 0.11 0.15 -0.55 8.28 8.10 3k4lB1 THR 385 HA 0.02 0.26 0.74 -0.75 4.39 4.65 3k4lB1 THR 385 HB -0.01 0.06 0.03 -0.04 4.32 4.36 3k4lB1 THR 385 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 3k4lB1 PRO 386 HA -1.38 0.03 0.57 -0.51 4.44 3.15 3k4lB1 PRO 386 HB2 -0.25 0.05 0.06 -0.04 2.28 2.10 3k4lB1 PRO 386 HB3 -0.47 0.14 0.19 -0.04 2.02 1.84 3k4lB1 PRO 386 HG2 -0.15 0.05 0.08 -0.04 2.03 1.98 3k4lB1 PRO 386 HG3 -0.34 0.08 0.07 -0.04 2.03 1.80 3k4lB1 PRO 386 HD2 -0.13 0.05 0.21 -0.04 3.68 3.77 3k4lB1 PRO 386 HD3 -0.10 0.18 0.18 -0.04 3.65 3.87 3k4lB1 GLY 387 H -0.27 0.18 0.18 -0.55 8.43 7.97 3k4lB1 GLY 387 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 3k4lB1 GLY 387 HA3 -0.08 0.12 0.57 -0.51 4.01 4.11 3k4lB1 GLU 388 H -0.08 0.50 -0.33 -0.55 8.60 8.14 3k4lB1 GLU 388 HA 0.00 0.11 0.74 -0.75 4.29 4.40 3k4lB1 GLU 388 HB2 0.03 0.12 0.17 -0.04 2.09 2.37 3k4lB1 GLU 388 HB3 0.03 -0.14 0.10 -0.04 1.99 1.94 3k4lB1 GLU 388 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 3k4lB1 GLU 388 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3k4lB1 LEU 389 H 0.02 0.12 0.17 -0.55 8.37 8.14 3k4lB1 LEU 389 HA 0.03 0.14 0.32 -0.75 4.35 4.09 3k4lB1 LEU 389 HB2 0.02 -0.06 0.11 -0.04 1.64 1.67 3k4lB1 LEU 389 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 3k4lB1 LEU 389 HG 0.01 -0.01 0.11 -0.04 1.64 1.72 3k4lB1 LEU 389 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3k4lB1 LEU 389 HD23 0.01 0.02 0.04 -0.04 0.89 0.91 3k4lB1 THR 390 H 0.05 -0.04 -0.38 -0.55 8.28 7.37 3k4lB1 THR 390 HA 0.04 0.28 0.83 -0.75 4.39 4.77 3k4lB1 THR 390 HB 0.02 0.02 0.09 -0.04 4.32 4.41 3k4lB1 THR 390 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 3k4lB1 TYR 391 H 0.16 0.38 -0.30 -0.55 8.29 7.98 3k4lB1 TYR 391 HA 0.01 0.15 0.56 -0.75 4.56 4.52 3k4lB1 TYR 391 HB2 0.00 0.05 0.09 -0.04 3.06 3.16 3k4lB1 TYR 391 HB3 0.00 0.05 0.08 -0.04 2.98 3.07 3k4lB1 TYR 391 HD2 0.00 -0.01 -0.36 -0.04 7.15 6.75 3k4lB1 TYR 391 HE2 0.00 0.13 -0.15 -0.04 6.85 6.79 3k4lB1 SER 392 H -0.42 0.55 0.27 -0.55 8.46 8.31 3k4lB1 SER 392 HA -0.22 0.11 0.80 -0.75 4.49 4.43 3k4lB1 SER 392 HB2 -0.07 0.11 -0.29 -0.04 3.95 3.66 3k4lB1 SER 392 HB3 -0.09 -0.08 0.02 -0.04 3.93 3.75 3k4lB1 VAL 393 H -0.21 0.24 0.10 -0.55 8.24 7.82 3k4lB1 VAL 393 HA -0.14 0.33 0.94 -0.75 4.13 4.51 3k4lB1 VAL 393 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 3k4lB1 VAL 393 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3k4lB1 VAL 393 HG23 -0.27 -0.00 -0.18 -0.04 0.95 0.46 3k4lB1 THR 394 H -0.01 0.62 0.32 -0.55 8.28 8.67 3k4lB1 THR 394 HA 0.04 0.17 0.93 -0.75 4.39 4.77 3k4lB1 THR 394 HB -0.05 0.01 0.07 -0.04 4.32 4.31 3k4lB1 THR 394 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.90 3k4lB1 TYR 395 H -0.13 0.30 0.24 -0.55 8.29 8.14 3k4lB1 TYR 395 HA -0.00 0.19 0.56 -0.75 4.56 4.55 3k4lB1 TYR 395 HB2 0.01 0.03 0.07 -0.04 3.06 3.13 3k4lB1 TYR 395 HB3 0.01 0.07 -0.19 -0.04 2.98 2.83 3k4lB1 TYR 395 HD2 0.01 0.04 -0.32 -0.04 7.15 6.84 3k4lB1 TYR 395 HE2 0.03 -0.05 -0.12 -0.04 6.85 6.67 3k4lB1 THR 396 H 0.12 0.23 0.12 -0.55 8.28 8.19 3k4lB1 THR 396 HA -0.16 0.25 1.00 -0.75 4.39 4.72 3k4lB1 THR 396 HB 0.02 -0.09 0.17 -0.04 4.32 4.38 3k4lB1 THR 396 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.11 3k4lB1 PRO 397 HA 0.22 0.01 0.58 -0.51 4.44 4.75 3k4lB1 PRO 397 HB2 0.00 0.04 0.05 -0.04 2.28 2.32 3k4lB1 PRO 397 HB3 0.10 -0.02 0.10 -0.04 2.02 2.17 3k4lB1 PRO 397 HG2 -0.13 0.05 0.09 -0.04 2.03 1.99 3k4lB1 PRO 397 HG3 -0.29 0.04 0.04 -0.04 2.03 1.79 3k4lB1 PRO 397 HD2 -0.19 0.09 0.25 -0.04 3.68 3.79 3k4lB1 PRO 397 HD3 -0.65 0.38 0.11 -0.04 3.65 3.45 3k4lB1 GLY 398 H 0.09 0.09 0.20 -0.55 8.43 8.27 3k4lB1 GLY 398 HA2 0.04 -0.00 0.34 -0.51 4.01 3.87 3k4lB1 GLY 398 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 3k4lB1 ALA 399 H 0.04 0.34 -0.35 -0.55 8.40 7.89 3k4lB1 ALA 399 HA 0.01 0.04 0.51 -0.75 4.34 4.14 3k4lB1 ALA 399 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 3k4lB1 SER 400 H -0.01 0.14 0.22 -0.55 8.46 8.27 3k4lB1 SER 400 HA -0.02 0.12 0.37 -0.75 4.49 4.21 3k4lB1 SER 400 HB2 -0.02 0.03 0.08 -0.04 3.95 4.01 3k4lB1 SER 400 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 3k4lB1 THR 401 H -0.02 -0.02 -0.32 -0.55 8.28 7.37 3k4lB1 THR 401 HA -0.04 0.16 0.51 -0.75 4.39 4.27 3k4lB1 THR 401 HB -0.03 0.04 0.08 -0.04 4.32 4.38 3k4lB1 THR 401 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 3k4lB1 ASN 402 H -0.03 0.34 -0.40 -0.55 8.53 7.89 3k4lB1 ASN 402 HA -0.06 0.03 0.44 -0.75 4.76 4.43 3k4lB1 ASN 402 HB2 -0.04 0.17 0.10 -0.04 2.88 3.07 3k4lB1 ASN 402 HB3 -0.07 -0.07 0.06 -0.04 2.79 2.67 3k4lB1 ASN 402 HD21 0.18 0.28 0.12 -0.04 7.03 7.57 3k4lB1 ASN 402 HD22 0.08 -0.10 0.07 -0.04 7.74 7.75 3k4lB1 LYS 403 H -0.21 0.08 0.16 -0.55 8.42 7.90 3k4lB1 LYS 403 HA -0.29 0.19 0.60 -0.75 4.32 4.06 3k4lB1 LYS 403 HB2 -0.78 -0.02 0.02 -0.04 1.87 1.04 3k4lB1 LYS 403 HB3 -0.57 -0.00 0.11 -0.04 1.79 1.29 3k4lB1 LYS 403 HG2 -0.18 0.02 0.01 -0.04 1.46 1.27 3k4lB1 LYS 403 HG3 -0.21 -0.00 0.01 -0.04 1.46 1.22 3k4lB1 LYS 403 HD2 -0.20 -0.03 0.00 -0.04 1.69 1.42 3k4lB1 LYS 403 HD3 -0.16 0.10 -0.23 -0.04 1.68 1.35 3k4lB1 LYS 403 HE2 -0.09 0.05 -0.02 -0.04 2.99 2.89 3k4lB1 LYS 403 HE3 -0.10 -0.04 -0.01 -0.04 2.99 2.80 3k4lB1 HIS 404 H -0.28 0.08 -0.09 -0.55 8.41 7.57 3k4lB1 HIS 404 HA -0.59 0.29 0.99 -0.75 4.63 4.57 3k4lB1 HIS 404 HB2 -0.65 -0.07 -0.04 -0.04 3.26 2.46 3k4lB1 HIS 404 HB3 -1.44 -0.00 0.09 -0.04 3.20 1.80 3k4lB1 HIS 404 HD2 -0.31 -0.16 -0.04 -0.04 6.97 6.41 3k4lB1 HIS 404 HE1 -0.42 0.00 -0.11 -0.04 7.75 7.17 3k4lB1 PRO 405 HA -0.10 0.15 0.61 -0.51 4.44 4.59 3k4lB1 PRO 405 HB2 -0.65 -0.18 -0.02 -0.04 2.28 1.40 3k4lB1 PRO 405 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 3k4lB1 PRO 405 HG2 -0.11 0.08 0.08 -0.04 2.03 2.04 3k4lB1 PRO 405 HG3 -0.07 0.12 0.07 -0.04 2.03 2.10 3k4lB1 PRO 405 HD2 -0.52 0.07 0.20 -0.04 3.68 3.38 3k4lB1 PRO 405 HD3 -0.35 0.26 0.20 -0.04 3.65 3.72 3k4lB1 ASP 406 H 0.02 0.19 0.19 -0.55 8.40 8.25 3k4lB1 ASP 406 HA 0.04 0.10 0.31 -0.75 4.63 4.33 3k4lB1 ASP 406 HB2 0.15 0.01 0.17 -0.04 2.71 3.00 3k4lB1 ASP 406 HB3 0.21 0.06 0.04 -0.04 2.70 2.96 3k4lB1 TRP 407 H 0.18 0.10 -0.15 -0.55 7.97 7.55 3k4lB1 TRP 407 HA 0.08 0.08 0.24 -0.75 4.62 4.26 3k4lB1 TRP 407 HB2 0.06 0.06 0.04 -0.04 3.23 3.35 3k4lB1 TRP 407 HB3 0.07 -0.00 0.08 -0.04 3.23 3.33 3k4lB1 TRP 407 HD1 0.08 -0.04 0.02 -0.04 7.22 7.24 3k4lB1 TRP 407 HE1 0.11 0.04 0.00 -0.04 10.20 10.31 3k4lB1 TRP 407 HE3 0.03 -0.05 -0.40 -0.04 7.59 7.13 3k4lB1 TRP 407 HZ2 0.20 0.10 0.02 -0.04 7.44 7.72 3k4lB1 TRP 407 HZ3 -0.09 0.05 -0.05 -0.04 7.13 6.99 3k4lB1 TRP 407 HH2 0.11 0.03 -0.29 -0.04 7.19 7.00 3k4lB1 TRP 408 H -0.81 0.11 -0.35 -0.55 7.97 6.38 3k4lB1 TRP 408 HA -0.56 0.07 0.50 -0.75 4.62 3.88 3k4lB1 TRP 408 HB2 -1.57 -0.01 0.08 -0.04 3.23 1.69 3k4lB1 TRP 408 HB3 -0.73 0.16 0.11 -0.04 3.23 2.72 3k4lB1 TRP 408 HD1 -0.50 -0.03 -0.52 -0.04 7.22 6.12 3k4lB1 TRP 408 HE1 -0.80 0.47 0.13 -0.04 10.20 9.96 3k4lB1 TRP 408 HE3 -0.48 -0.02 -0.01 -0.04 7.59 7.04 3k4lB1 TRP 408 HZ2 -0.21 0.01 -0.01 -0.04 7.44 7.20 3k4lB1 TRP 408 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 3k4lB1 TRP 408 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 3k4lB1 ASN 409 H -0.15 0.40 -0.10 -0.55 8.53 8.13 3k4lB1 ASN 409 HA -0.13 0.08 0.41 -0.75 4.76 4.37 3k4lB1 ASN 409 HB2 -0.80 0.04 0.04 -0.04 2.88 2.12 3k4lB1 ASN 409 HB3 -1.55 -0.02 -0.08 -0.04 2.79 1.10 3k4lB1 ASN 409 HD21 -0.10 -0.09 -0.04 -0.04 7.03 6.76 3k4lB1 ASN 409 HD22 -0.18 -0.03 -0.15 -0.04 7.74 7.34 3k4lB1 GLU 410 H -0.07 0.53 -0.23 -0.55 8.60 8.28 3k4lB1 GLU 410 HA 0.18 0.02 0.46 -0.75 4.29 4.20 3k4lB1 GLU 410 HB2 0.23 0.01 0.07 -0.04 2.09 2.36 3k4lB1 GLU 410 HB3 0.17 0.10 0.10 -0.04 1.99 2.32 3k4lB1 GLU 410 HG2 0.15 -0.03 -0.02 -0.04 2.34 2.40 3k4lB1 GLU 410 HG3 0.13 0.01 -0.14 -0.04 2.34 2.30 3k4lB1 LYS 411 H 0.07 0.44 -0.13 -0.55 8.42 8.24 3k4lB1 LYS 411 HA 0.06 -0.01 0.55 -0.75 4.32 4.17 3k4lB1 LYS 411 HB2 -0.02 0.17 0.26 -0.04 1.87 2.24 3k4lB1 LYS 411 HB3 -0.04 -0.04 0.06 -0.04 1.79 1.72 3k4lB1 LYS 411 HG2 0.09 -0.06 0.08 -0.04 1.46 1.53 3k4lB1 LYS 411 HG3 0.24 0.09 0.12 -0.04 1.46 1.87 3k4lB1 LYS 411 HD2 0.46 0.00 0.05 -0.04 1.69 2.16 3k4lB1 LYS 411 HD3 0.06 -0.05 0.07 -0.04 1.68 1.73 3k4lB1 LYS 411 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 3k4lB1 LYS 411 HE3 0.08 -0.05 0.03 -0.04 2.99 3.01 3k4lB1 VAL 412 H -0.10 0.48 -0.11 -0.55 8.24 7.96 3k4lB1 VAL 412 HA -0.06 0.18 0.47 -0.75 4.13 3.97 3k4lB1 VAL 412 HB -0.06 -0.03 0.14 -0.04 2.12 2.13 3k4lB1 VAL 412 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.82 3k4lB1 VAL 412 HG23 -0.29 0.10 0.02 -0.04 0.95 0.74 3k4lB1 LYS 413 H -0.00 0.66 -0.01 -0.55 8.42 8.51 3k4lB1 LYS 413 HA 0.06 0.01 0.32 -0.75 4.32 3.96 3k4lB1 LYS 413 HB2 0.19 -0.02 0.03 -0.04 1.87 2.02 3k4lB1 LYS 413 HB3 0.16 0.04 0.15 -0.04 1.79 2.09 3k4lB1 LYS 413 HG2 0.08 -0.06 -0.20 -0.04 1.46 1.24 3k4lB1 LYS 413 HG3 0.10 0.22 -0.03 -0.04 1.46 1.70 3k4lB1 LYS 413 HD2 0.20 -0.10 0.03 -0.04 1.69 1.78 3k4lB1 LYS 413 HD3 0.18 -0.02 -0.01 -0.04 1.68 1.79 3k4lB1 LYS 413 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.95 3k4lB1 LYS 413 HE3 0.03 0.11 0.06 -0.04 2.99 3.15 3k4lB1 ASN 414 H 0.08 0.56 -0.25 -0.55 8.53 8.36 3k4lB1 ASN 414 HA 0.06 -0.01 0.34 -0.75 4.76 4.40 3k4lB1 ASN 414 HB2 0.08 0.12 0.18 -0.04 2.88 3.23 3k4lB1 ASN 414 HB3 0.08 -0.08 0.03 -0.04 2.79 2.78 3k4lB1 ASN 414 HD21 0.08 -0.08 -0.00 -0.04 7.03 6.99 3k4lB1 ASN 414 HD22 0.08 -0.02 -0.03 -0.04 7.74 7.73 3k4lB1 HIS 415 H 0.14 0.59 -0.12 -0.55 8.41 8.48 3k4lB1 HIS 415 HA 0.13 -0.08 0.39 -0.75 4.63 4.32 3k4lB1 HIS 415 HB2 -0.06 -0.12 0.09 -0.04 3.26 3.14 3k4lB1 HIS 415 HB3 -0.06 0.22 0.10 -0.04 3.20 3.42 3k4lB1 HIS 415 HD2 -0.10 0.06 -0.23 -0.04 6.97 6.65 3k4lB1 HIS 415 HE1 -1.77 -0.11 -0.00 -0.04 7.75 5.83 3k4lB1 MET 416 H 0.09 0.61 -0.17 -0.55 8.47 8.46 3k4lB1 MET 416 HA -0.05 0.13 0.28 -0.75 4.52 4.12 3k4lB1 MET 416 HB2 0.07 0.05 0.05 -0.04 2.15 2.27 3k4lB1 MET 416 HB3 0.12 -0.07 -0.06 -0.04 2.03 1.98 3k4lB1 MET 416 HG2 0.12 0.05 -0.08 -0.04 2.63 2.68 3k4lB1 MET 416 HG3 0.13 0.15 0.04 -0.04 2.56 2.83 3k4lB1 MET 416 HE3 0.10 0.00 -0.09 -0.04 2.10 2.07 3k4lB1 MET 417 H 0.04 0.52 -0.18 -0.55 8.47 8.30 3k4lB1 MET 417 HA 0.13 0.07 0.70 -0.75 4.52 4.66 3k4lB1 MET 417 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 3k4lB1 MET 417 HB3 0.03 -0.07 -0.02 -0.04 2.03 1.93 3k4lB1 MET 417 HG2 0.01 0.13 0.07 -0.04 2.63 2.79 3k4lB1 MET 417 HG3 0.00 -0.04 0.04 -0.04 2.56 2.53 3k4lB1 MET 417 HE3 0.01 0.06 0.02 -0.04 2.10 2.16 3k4lB1 GLN 418 H -0.02 0.64 0.01 -0.55 8.47 8.55 3k4lB1 GLN 418 HA -0.12 0.05 0.74 -0.75 4.36 4.28 3k4lB1 GLN 418 HB2 -0.06 0.10 0.11 -0.04 2.15 2.27 3k4lB1 GLN 418 HB3 -0.25 -0.10 0.10 -0.04 2.02 1.74 3k4lB1 GLN 418 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 3k4lB1 GLN 418 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 3k4lB1 GLN 418 HE21 0.04 -0.05 0.01 -0.04 6.97 6.93 3k4lB1 GLN 418 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 3k4lB1 HIS 419 H -0.10 0.53 -0.34 -0.55 8.41 7.95 3k4lB1 HIS 419 HA -0.00 0.06 0.83 -0.75 4.63 4.77 3k4lB1 HIS 419 HB2 -0.50 0.24 0.20 -0.04 3.26 3.15 3k4lB1 HIS 419 HB3 0.02 -0.12 0.17 -0.04 3.20 3.23 3k4lB1 HIS 419 HD2 0.03 0.03 -0.01 -0.04 6.97 6.97 3k4lB1 HIS 419 HE1 0.12 -0.04 0.00 -0.04 7.75 7.79 3k4lB1 GLN 420 H -0.02 0.20 -0.17 -0.55 8.47 7.93 3k4lB1 GLN 420 HA -0.03 0.30 0.51 -0.75 4.36 4.39 3k4lB1 GLN 420 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.11 3k4lB1 GLN 420 HB3 -0.16 -0.17 0.11 -0.04 2.02 1.75 3k4lB1 GLN 420 HG2 0.13 0.12 0.13 -0.04 2.40 2.74 3k4lB1 GLN 420 HG3 0.06 0.16 0.00 -0.04 2.39 2.58 3k4lB1 GLN 420 HE21 0.15 -0.03 0.03 -0.04 6.97 7.08 3k4lB1 GLN 420 HE22 0.13 0.34 0.18 -0.04 7.69 8.30 3k4lB1 GLU 421 H 0.03 0.01 -0.34 -0.55 8.60 7.76 3k4lB1 GLU 421 HA -0.00 0.11 0.60 -0.75 4.29 4.24 3k4lB1 GLU 421 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 3k4lB1 GLU 421 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 3k4lB1 GLU 421 HG2 0.11 0.03 -0.26 -0.04 2.34 2.18 3k4lB1 GLU 421 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.32 3k4lB1 ASP 422 H 0.04 0.53 -0.35 -0.55 8.40 8.07 3k4lB1 ASP 422 HA 0.10 0.10 0.59 -0.75 4.63 4.66 3k4lB1 ASP 422 HB2 0.22 -0.11 0.04 -0.04 2.71 2.81 3k4lB1 ASP 422 HB3 -0.02 0.24 0.16 -0.04 2.70 3.04 3k4lB1 PRO 423 HA 0.03 0.19 0.52 -0.51 4.44 4.68 3k4lB1 PRO 423 HB2 0.03 -0.02 0.08 -0.04 2.28 2.33 3k4lB1 PRO 423 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 3k4lB1 PRO 423 HG2 0.04 -0.01 -0.02 -0.04 2.03 1.99 3k4lB1 PRO 423 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 3k4lB1 PRO 423 HD2 0.08 0.01 0.20 -0.04 3.68 3.93 3k4lB1 PRO 423 HD3 0.06 0.22 0.27 -0.04 3.65 4.17 3k4lB1 LEU 424 H 0.07 0.08 -0.26 -0.55 8.37 7.71 3k4lB1 LEU 424 HA 0.02 0.23 0.82 -0.75 4.35 4.66 3k4lB1 LEU 424 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 3k4lB1 LEU 424 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.48 3k4lB1 LEU 424 HG 0.02 -0.04 -0.15 -0.04 1.64 1.44 3k4lB1 LEU 424 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 3k4lB1 LEU 424 HD23 0.01 0.04 -0.04 -0.04 0.89 0.85 3k4lB1 PRO 425 HA 0.09 0.21 0.60 -0.51 4.44 4.83 3k4lB1 PRO 425 HB2 -0.03 -0.03 -0.06 -0.04 2.28 2.13 3k4lB1 PRO 425 HB3 0.03 0.05 -0.00 -0.04 2.02 2.05 3k4lB1 PRO 425 HG2 -0.04 -0.02 -0.04 -0.04 2.03 1.88 3k4lB1 PRO 425 HG3 0.01 0.21 0.04 -0.04 2.03 2.25 3k4lB1 PRO 425 HD2 -0.02 0.02 0.18 -0.04 3.68 3.81 3k4lB1 PRO 425 HD3 0.02 0.21 0.11 -0.04 3.65 3.94 3k4lB1 ILE 426 H -0.21 0.03 -0.31 -0.55 8.25 7.21 3k4lB1 ILE 426 HA -0.32 0.11 0.54 -0.75 4.18 3.75 3k4lB1 ILE 426 HB -0.21 -0.05 0.02 -0.04 1.89 1.61 3k4lB1 ILE 426 HG12 -0.18 -0.02 -0.08 -0.04 1.49 1.17 3k4lB1 ILE 426 HG13 -0.13 -0.06 -0.08 -0.04 1.21 0.90 3k4lB1 ILE 426 HG23 -0.19 0.05 -0.07 -0.04 0.93 0.68 3k4lB1 ILE 426 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.72 3k4lB1 PRO 427 HA -0.76 0.08 0.45 -0.51 4.44 3.70 3k4lB1 PRO 427 HB2 -0.11 -0.08 -0.01 -0.04 2.28 2.04 3k4lB1 PRO 427 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 3k4lB1 PRO 427 HG2 -0.14 -0.02 0.07 -0.04 2.03 1.89 3k4lB1 PRO 427 HG3 -0.14 0.20 -0.03 -0.04 2.03 2.02 3k4lB1 PRO 427 HD2 -0.29 -0.03 0.22 -0.04 3.68 3.54 3k4lB1 PRO 427 HD3 -0.32 0.37 0.26 -0.04 3.65 3.92 3k4lB1 PHE 428 H -0.25 0.14 0.17 -0.55 8.34 7.85 3k4lB1 PHE 428 HA -0.09 0.13 0.56 -0.75 4.62 4.47 3k4lB1 PHE 428 HB2 -0.04 -0.03 0.13 -0.04 3.15 3.17 3k4lB1 PHE 428 HB3 -0.04 0.02 0.07 -0.04 3.06 3.07 3k4lB1 PHE 428 HD2 -0.22 -0.01 0.06 -0.04 7.28 7.07 3k4lB1 PHE 428 HE2 -0.42 -0.01 0.02 -0.04 7.38 6.92 3k4lB1 PHE 428 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 3k4lB1 GLU 429 H 0.07 0.04 -0.22 -0.55 8.60 7.94 3k4lB1 GLU 429 HA 0.07 0.30 0.65 -0.75 4.29 4.55 3k4lB1 GLU 429 HB2 0.03 -0.00 0.03 -0.04 2.09 2.10 3k4lB1 GLU 429 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 3k4lB1 GLU 429 HG2 0.07 0.03 -0.06 -0.04 2.34 2.35 3k4lB1 GLU 429 HG3 0.12 -0.14 -0.04 -0.04 2.34 2.23 3k4lB1 ASP 430 H -0.01 0.31 -0.71 -0.55 8.40 7.44 3k4lB1 ASP 430 HA -0.02 0.02 0.32 -0.75 4.63 4.20 3k4lB1 ASP 430 HB2 -0.10 0.03 0.09 -0.04 2.71 2.68 3k4lB1 ASP 430 HB3 -0.05 0.06 0.09 -0.04 2.70 2.76 3k4lB1 PRO 431 HA 0.10 0.09 0.46 -0.51 4.44 4.59 3k4lB1 PRO 431 HB2 0.15 -0.05 0.07 -0.04 2.28 2.40 3k4lB1 PRO 431 HB3 0.05 0.02 0.13 -0.04 2.02 2.17 3k4lB1 PRO 431 HG2 -0.12 -0.06 0.06 -0.04 2.03 1.86 3k4lB1 PRO 431 HG3 -0.07 0.26 0.16 -0.04 2.03 2.33 3k4lB1 PRO 431 HD2 0.00 -0.09 0.21 -0.04 3.68 3.76 3k4lB1 PRO 431 HD3 -0.02 0.19 0.27 -0.04 3.65 4.04 3k4lB1 GLU 432 H 0.22 0.07 0.14 -0.55 8.60 8.49 3k4lB1 GLU 432 HA 0.05 0.17 0.49 -0.75 4.29 4.24 3k4lB1 GLU 432 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 3k4lB1 GLU 432 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 3k4lB1 GLU 432 HG2 -0.14 -0.05 -0.14 -0.04 2.34 1.97 3k4lB1 GLU 432 HG3 -0.05 0.08 0.06 -0.04 2.34 2.39 3k4lB1 PRO 433 HA 0.22 -0.03 0.54 -0.51 4.44 4.66 3k4lB1 PRO 433 HB2 -0.00 0.11 -0.04 -0.04 2.28 2.31 3k4lB1 PRO 433 HB3 0.07 0.03 -0.04 -0.04 2.02 2.04 3k4lB1 PRO 433 HG2 -0.02 0.07 -0.02 -0.04 2.03 2.01 3k4lB1 PRO 433 HG3 0.02 0.08 -0.10 -0.04 2.03 1.99 3k4lB1 PRO 433 HD2 -0.00 0.11 0.14 -0.04 3.68 3.89 3k4lB1 PRO 433 HD3 0.03 0.19 0.14 -0.04 3.65 3.97 3k4lB1 GLN 434 H 0.55 0.11 0.04 -0.55 8.47 8.62 3k4lB1 GLN 434 HA -0.05 0.12 0.68 -0.75 4.36 4.36 3k4lB1 GLN 434 HB2 -0.38 -0.06 0.15 -0.04 2.15 1.81 3k4lB1 GLN 434 HB3 -0.23 -0.01 0.13 -0.04 2.02 1.87 3k4lB1 GLN 434 HG2 -0.73 0.13 -0.73 -0.04 2.40 1.03 3k4lB1 GLN 434 HG3 -2.02 -0.06 -0.12 -0.04 2.39 0.15 3k4lB1 GLN 434 HE21 -0.12 0.03 -0.01 -0.04 6.97 6.82 3k4lB1 GLN 434 HE22 -0.56 -0.02 -0.08 -0.04 7.69 6.98 3k4lB1 VAL 435 H -0.00 0.80 0.22 -0.55 8.24 8.71 3k4lB1 VAL 435 HA 0.10 0.22 0.87 -0.75 4.13 4.56 3k4lB1 VAL 435 HB -0.07 0.09 0.11 -0.04 2.12 2.21 3k4lB1 VAL 435 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 3k4lB1 VAL 435 HG23 -0.08 -0.06 -0.09 -0.04 0.95 0.68 3k4lB1 THR 436 H 0.08 0.75 0.36 -0.55 8.28 8.92 3k4lB1 THR 436 HA -0.03 0.09 0.51 -0.75 4.39 4.21 3k4lB1 THR 436 HB -0.04 0.01 -0.06 -0.04 4.32 4.19 3k4lB1 THR 436 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.95 3k4lB1 THR 437 H -0.14 0.20 0.07 -0.55 8.28 7.86 3k4lB1 THR 437 HA -0.37 0.28 0.69 -0.75 4.39 4.24 3k4lB1 THR 437 HB -1.95 -0.03 -0.03 -0.04 4.32 2.27 3k4lB1 THR 437 HG23 -0.35 -0.01 -0.04 -0.04 1.22 0.77 3k4lB1 LEU 438 H -0.09 0.16 0.05 -0.55 8.37 7.94 3k4lB1 LEU 438 HA 0.10 -0.04 0.42 -0.75 4.35 4.07 3k4lB1 LEU 438 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 3k4lB1 LEU 438 HB3 0.02 0.01 0.10 -0.04 1.64 1.72 3k4lB1 LEU 438 HG -0.00 0.00 -0.04 -0.04 1.64 1.56 3k4lB1 LEU 438 HD13 -0.02 0.01 0.00 -0.04 0.93 0.87 3k4lB1 LEU 438 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 3k4lB1 PHE 439 H 0.19 -0.05 0.20 -0.55 8.34 8.13 3k4lB1 PHE 439 HA -0.34 0.35 0.62 -0.75 4.62 4.49 3k4lB1 PHE 439 HB2 -0.07 -0.04 -0.11 -0.04 3.15 2.90 3k4lB1 PHE 439 HB3 -0.14 -0.11 0.05 -0.04 3.06 2.82 3k4lB1 PHE 439 HD2 -0.12 -0.05 -0.53 -0.04 7.28 6.54 3k4lB1 PHE 439 HE2 -0.09 0.02 -0.26 -0.04 7.38 7.01 3k4lB1 PHE 439 HZ -0.09 0.07 -0.14 -0.04 7.32 7.13 3k4lB1 GLN 440 H -1.00 0.55 0.18 -0.55 8.47 7.65 3k4lB1 GLN 440 HA -0.16 0.09 0.56 -0.75 4.36 4.10 3k4lB1 GLN 440 HB2 -1.13 -0.03 0.00 -0.04 2.15 0.95 3k4lB1 GLN 440 HB3 -0.31 -0.05 0.09 -0.04 2.02 1.71 3k4lB1 GLN 440 HG2 -0.40 0.31 -0.46 -0.04 2.40 1.81 3k4lB1 GLN 440 HG3 -0.17 -0.01 -0.03 -0.04 2.39 2.14 3k4lB1 GLN 440 HE21 -0.05 -0.10 -0.01 -0.04 6.97 6.76 3k4lB1 GLN 440 HE22 -0.07 0.03 -0.10 -0.04 7.69 7.50 3k4lB1 PRO 441 HA -0.18 0.07 0.38 -0.51 4.44 4.20 3k4lB1 PRO 441 HB2 -0.09 0.03 0.08 -0.04 2.28 2.26 3k4lB1 PRO 441 HB3 -0.06 0.05 0.08 -0.04 2.02 2.05 3k4lB1 PRO 441 HG2 -0.04 0.06 0.08 -0.04 2.03 2.09 3k4lB1 PRO 441 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 3k4lB1 PRO 441 HD2 -0.13 0.15 0.20 -0.04 3.68 3.86 3k4lB1 PRO 441 HD3 -0.05 0.12 0.15 -0.04 3.65 3.82 3k4lB1 SER 442 H -0.21 0.08 -0.24 -0.55 8.46 7.54 3k4lB1 SER 442 HA -0.13 0.11 0.50 -0.75 4.49 4.21 3k4lB1 SER 442 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 3k4lB1 SER 442 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 3k4lB1 HIS 443 H -0.69 0.23 -0.49 -0.55 8.41 6.91 3k4lB1 HIS 443 HA -1.36 0.13 0.43 -0.75 4.63 3.07 3k4lB1 HIS 443 HB2 -0.91 -0.00 0.08 -0.04 3.26 2.39 3k4lB1 HIS 443 HB3 -0.32 0.09 0.05 -0.04 3.20 2.97 3k4lB1 HIS 443 HD2 -0.21 -0.04 -0.25 -0.04 6.97 6.43 3k4lB1 HIS 443 HE1 -0.30 0.08 -0.07 -0.04 7.75 7.42 3k4lB1 PRO 444 HA -2.29 -0.00 0.36 -0.51 4.44 2.00 3k4lB1 PRO 444 HB2 -0.28 -0.06 0.17 -0.04 2.28 2.07 3k4lB1 PRO 444 HB3 -0.52 0.05 0.07 -0.04 2.02 1.58 3k4lB1 PRO 444 HG2 -0.10 -0.03 0.01 -0.04 2.03 1.87 3k4lB1 PRO 444 HG3 -0.19 0.03 0.05 -0.04 2.03 1.89 3k4lB1 PRO 444 HD2 -1.33 0.09 -0.09 -0.04 3.68 2.31 3k4lB1 PRO 444 HD3 -0.60 0.27 -0.20 -0.04 3.65 3.08 3k4lB1 TRP 445 H -1.04 0.77 0.15 -0.55 7.97 7.30 3k4lB1 TRP 445 HA 0.18 0.09 0.58 -0.75 4.62 4.71 3k4lB1 TRP 445 HB2 0.11 0.06 -0.07 -0.04 3.23 3.30 3k4lB1 TRP 445 HB3 0.09 -0.03 -0.06 -0.04 3.23 3.19 3k4lB1 TRP 445 HD1 -0.28 0.04 -0.28 -0.04 7.22 6.66 3k4lB1 TRP 445 HE1 0.08 0.01 -0.11 -0.04 10.20 10.15 3k4lB1 TRP 445 HE3 0.00 0.09 -0.34 -0.04 7.59 7.30 3k4lB1 TRP 445 HZ2 0.09 0.03 -0.05 -0.04 7.44 7.47 3k4lB1 TRP 445 HZ3 0.01 -0.03 -0.09 -0.04 7.13 6.97 3k4lB1 TRP 445 HH2 0.04 0.02 -0.17 -0.04 7.19 7.03 3k4lB1 HIS 446 H 0.52 0.50 0.25 -0.55 8.41 9.14 3k4lB1 HIS 446 HA 0.11 0.05 0.85 -0.75 4.63 4.89 3k4lB1 HIS 446 HB2 0.10 -0.16 -0.20 -0.04 3.26 2.95 3k4lB1 HIS 446 HB3 0.18 0.19 -0.02 -0.04 3.20 3.50 3k4lB1 HIS 446 HD2 -0.79 0.03 -0.10 -0.04 6.97 6.07 3k4lB1 HIS 446 HE1 -0.06 0.01 0.03 -0.04 7.75 7.68 3k4lB1 THR 447 H -0.55 0.21 0.22 -0.55 8.28 7.61 3k4lB1 THR 447 HA -0.16 0.28 1.04 -0.75 4.39 4.81 3k4lB1 THR 447 HB -0.37 0.02 -0.01 -0.04 4.32 3.92 3k4lB1 THR 447 HG23 -0.98 0.02 -0.25 -0.04 1.22 -0.04 3k4lB1 GLN 448 H 0.09 0.65 0.34 -0.55 8.47 9.01 3k4lB1 GLN 448 HA -0.20 0.23 0.69 -0.75 4.36 4.32 3k4lB1 GLN 448 HB2 -0.16 -0.02 0.09 -0.04 2.15 2.02 3k4lB1 GLN 448 HB3 -1.00 -0.02 -0.06 -0.04 2.02 0.90 3k4lB1 GLN 448 HG2 -0.18 0.07 0.06 -0.04 2.40 2.31 3k4lB1 GLN 448 HG3 -0.20 -0.05 -0.47 -0.04 2.39 1.63 3k4lB1 GLN 448 HE21 0.10 -0.06 -0.07 -0.04 6.97 6.90 3k4lB1 GLN 448 HE22 -0.38 0.02 -0.09 -0.04 7.69 7.20 3k4lB1 ILE 449 H -0.15 0.66 0.16 -0.55 8.25 8.37 3k4lB1 ILE 449 HA -0.52 0.35 0.89 -0.75 4.18 4.15 3k4lB1 ILE 449 HB -0.25 -0.07 0.08 -0.04 1.89 1.60 3k4lB1 ILE 449 HG12 -0.53 0.05 -0.15 -0.04 1.49 0.82 3k4lB1 ILE 449 HG13 -0.07 -0.16 -0.57 -0.04 1.21 0.37 3k4lB1 ILE 449 HG23 -1.13 0.01 -0.11 -0.04 0.93 -0.35 3k4lB1 ILE 449 HD13 0.15 -0.01 -0.24 -0.04 0.88 0.74 3k4lB1 HIS 450 H -0.07 0.69 0.29 -0.55 8.41 8.78 3k4lB1 HIS 450 HA -0.12 0.25 0.60 -0.75 4.63 4.60 3k4lB1 HIS 450 HB2 -0.12 0.08 0.04 -0.04 3.26 3.23 3k4lB1 HIS 450 HB3 -0.09 -0.11 -0.47 -0.04 3.20 2.49 3k4lB1 HIS 450 HD2 -0.05 0.22 -0.39 -0.04 6.97 6.70 3k4lB1 HIS 450 HE1 0.06 -0.05 -0.13 -0.04 7.75 7.58 3k4lB1 ARG 451 H -0.11 0.36 0.13 -0.55 8.46 8.29 3k4lB1 ARG 451 HA -0.25 0.10 0.72 -0.75 4.34 4.16 3k4lB1 ARG 451 HB2 -0.07 -0.05 0.16 -0.04 1.90 1.91 3k4lB1 ARG 451 HB3 -0.07 0.04 -0.01 -0.04 1.80 1.71 3k4lB1 ARG 451 HG2 -0.05 -0.06 -0.22 -0.04 1.67 1.30 3k4lB1 ARG 451 HG3 -0.02 0.03 0.03 -0.04 1.67 1.68 3k4lB1 ARG 451 HD2 -0.05 -0.07 0.12 -0.04 3.22 3.17 3k4lB1 ARG 451 HD3 -0.01 0.32 -0.20 -0.04 3.22 3.30 3k4lB1 ASP 452 H -0.31 0.20 0.03 -0.55 8.40 7.77 3k4lB1 ASP 452 HA -0.19 0.14 0.64 -0.75 4.63 4.47 3k4lB1 ASP 452 HB2 -0.36 0.03 -0.08 -0.04 2.71 2.27 3k4lB1 ASP 452 HB3 -0.12 0.01 -0.10 -0.04 2.70 2.46 3k4lB1 ALA 453 H -0.10 0.16 0.12 -0.55 8.40 8.02 3k4lB1 ALA 453 HA -0.01 0.15 0.43 -0.75 4.34 4.15 3k4lB1 ALA 453 HB3 0.08 0.00 0.03 -0.04 1.41 1.48 3k4lB1 ASN 454 H -0.02 0.02 -0.20 -0.55 8.53 7.79 3k4lB1 ASN 454 HA -0.05 0.08 0.14 -0.75 4.76 4.18 3k4lB1 ASN 454 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.79 3k4lB1 ASN 454 HB3 -0.07 0.03 -0.03 -0.04 2.79 2.68 3k4lB1 ASN 454 HD21 -0.07 0.05 -0.04 -0.04 7.03 6.92 3k4lB1 ASN 454 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.61 3k4lB1 GLN 461 HA 0.02 0.02 0.16 -0.75 4.36 3.80 3k4lB1 GLN 461 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.08 3k4lB1 GLN 461 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 3k4lB1 GLN 461 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 3k4lB1 GLN 461 HG3 0.02 0.02 0.05 -0.04 2.39 2.43 3k4lB1 GLN 461 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 3k4lB1 GLN 461 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 3k4lB1 SER 462 H 0.02 0.18 0.10 -0.55 8.46 8.21 3k4lB1 SER 462 HA 0.02 0.11 0.55 -0.75 4.49 4.40 3k4lB1 SER 462 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 3k4lB1 SER 462 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.89 3k4lB1 ILE 463 H 0.02 0.10 -0.09 -0.55 8.25 7.74 3k4lB1 ILE 463 HA 0.03 0.09 0.72 -0.75 4.18 4.27 3k4lB1 ILE 463 HB 0.03 0.02 0.00 -0.04 1.89 1.90 3k4lB1 ILE 463 HG12 0.02 -0.07 -0.03 -0.04 1.49 1.37 3k4lB1 ILE 463 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 3k4lB1 ILE 463 HG23 0.03 0.03 -0.18 -0.04 0.93 0.78 3k4lB1 ILE 463 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 3k4lB1 ASP 464 H 0.03 0.10 0.11 -0.55 8.40 8.10 3k4lB1 ASP 464 HA 0.04 0.09 0.26 -0.75 4.63 4.28 3k4lB1 ASP 464 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 3k4lB1 ASP 464 HB3 0.04 -0.04 0.11 -0.04 2.70 2.76 3k4lB1 SER 465 H 0.05 0.16 0.19 -0.55 8.46 8.31 3k4lB1 SER 465 HA 0.04 0.15 0.32 -0.75 4.49 4.23 3k4lB1 SER 465 HB2 0.03 0.03 0.07 -0.04 3.95 4.05 3k4lB1 SER 465 HB3 0.03 0.05 0.14 -0.04 3.93 4.10 3k4lB1 ARG 466 H 0.04 0.02 -0.27 -0.55 8.46 7.71 3k4lB1 ARG 466 HA 0.01 0.14 0.47 -0.75 4.34 4.20 3k4lB1 ARG 466 HB2 0.00 -0.07 -0.02 -0.04 1.90 1.77 3k4lB1 ARG 466 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.68 3k4lB1 ARG 466 HG2 -0.03 0.08 -0.01 -0.04 1.67 1.67 3k4lB1 ARG 466 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 3k4lB1 ARG 466 HD2 -0.19 -0.00 -0.12 -0.04 3.22 2.87 3k4lB1 ARG 466 HD3 -0.09 0.07 -0.19 -0.04 3.22 2.98 3k4lB1 LEU 467 H 0.03 0.39 -0.42 -0.55 8.37 7.82 3k4lB1 LEU 467 HA 0.02 0.08 0.59 -0.75 4.35 4.29 3k4lB1 LEU 467 HB2 0.03 0.19 0.00 -0.04 1.64 1.82 3k4lB1 LEU 467 HB3 0.03 -0.16 0.09 -0.04 1.64 1.56 3k4lB1 LEU 467 HG 0.02 -0.09 -0.04 -0.04 1.64 1.49 3k4lB1 LEU 467 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3k4lB1 LEU 467 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3k4lB1 ILE 468 H 0.03 0.39 -0.29 -0.55 8.25 7.84 3k4lB1 ILE 468 HA 0.07 0.37 0.62 -0.75 4.18 4.48 3k4lB1 ILE 468 HB 0.04 0.07 0.16 -0.04 1.89 2.12 3k4lB1 ILE 468 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 3k4lB1 ILE 468 HG13 0.04 -0.00 -0.13 -0.04 1.21 1.08 3k4lB1 ILE 468 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.79 3k4lB1 ILE 468 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 3k4lB1 VAL 469 H 0.13 0.44 0.34 -0.55 8.24 8.60 3k4lB1 VAL 469 HA -0.02 0.17 0.73 -0.75 4.13 4.25 3k4lB1 VAL 469 HB 0.22 -0.06 -0.02 -0.04 2.12 2.23 3k4lB1 VAL 469 HG13 -0.39 0.01 -0.15 -0.04 0.97 0.39 3k4lB1 VAL 469 HG23 0.04 0.02 -0.27 -0.04 0.95 0.70 3k4lB1 ASP 470 H -0.10 0.79 0.39 -0.55 8.40 8.93 3k4lB1 ASP 470 HA 0.09 0.20 0.96 -0.75 4.63 5.13 3k4lB1 ASP 470 HB2 -0.16 -0.04 -0.02 -0.04 2.71 2.44 3k4lB1 ASP 470 HB3 0.20 0.01 -0.05 -0.04 2.70 2.81 3k4lB1 TRP 471 H 0.16 0.67 0.40 -0.55 7.97 8.65 3k4lB1 TRP 471 HA 0.18 0.23 0.99 -0.75 4.62 5.26 3k4lB1 TRP 471 HB2 -0.18 -0.06 0.10 -0.04 3.23 3.05 3k4lB1 TRP 471 HB3 -0.09 -0.02 -0.04 -0.04 3.23 3.03 3k4lB1 TRP 471 HD1 -0.07 0.11 -0.27 -0.04 7.22 6.95 3k4lB1 TRP 471 HE1 0.01 -0.01 -0.20 -0.04 10.20 9.96 3k4lB1 TRP 471 HE3 0.26 -0.01 -0.10 -0.04 7.59 7.70 3k4lB1 TRP 471 HZ2 0.02 0.00 -0.09 -0.04 7.44 7.34 3k4lB1 TRP 471 HZ3 0.23 -0.02 -0.21 -0.04 7.13 7.09 3k4lB1 TRP 471 HH2 0.06 0.04 -0.18 -0.04 7.19 7.07 3k4lB1 ARG 472 H 0.32 0.66 0.32 -0.55 8.46 9.21 3k4lB1 ARG 472 HA 0.07 0.40 1.03 -0.75 4.34 5.09 3k4lB1 ARG 472 HB2 0.24 -0.07 0.09 -0.04 1.90 2.12 3k4lB1 ARG 472 HB3 -0.40 -0.01 -0.03 -0.04 1.80 1.32 3k4lB1 ARG 472 HG2 0.24 0.09 0.01 -0.04 1.67 1.97 3k4lB1 ARG 472 HG3 0.42 -0.04 -0.36 -0.04 1.67 1.65 3k4lB1 ARG 472 HD2 0.46 -0.06 -0.11 -0.04 3.22 3.46 3k4lB1 ARG 472 HD3 0.15 -0.00 -0.09 -0.04 3.22 3.23 3k4lB1 PHE 473 H 0.01 0.51 0.28 -0.55 8.34 8.59 3k4lB1 PHE 473 HA 0.15 0.31 1.05 -0.75 4.62 5.37 3k4lB1 PHE 473 HB2 -0.19 -0.07 0.03 -0.04 3.15 2.89 3k4lB1 PHE 473 HB3 -0.14 0.01 -0.09 -0.04 3.06 2.79 3k4lB1 PHE 473 HD2 -0.18 -0.05 -0.42 -0.04 7.28 6.59 3k4lB1 PHE 473 HE2 0.31 -0.01 -0.23 -0.04 7.38 7.42 3k4lB1 PHE 473 HZ 0.33 0.02 -0.15 -0.04 7.32 7.47 3k4lB1 PHE 474 H 0.52 0.61 0.25 -0.55 8.34 9.18 3k4lB1 PHE 474 HA 0.17 0.24 0.90 -0.75 4.62 5.17 3k4lB1 PHE 474 HB2 0.33 -0.10 0.19 -0.04 3.15 3.52 3k4lB1 PHE 474 HB3 0.27 0.10 0.06 -0.04 3.06 3.45 3k4lB1 PHE 474 HD2 0.16 0.06 -0.20 -0.04 7.28 7.26 3k4lB1 PHE 474 HE2 0.04 0.02 -0.15 -0.04 7.38 7.25 3k4lB1 PHE 474 HZ 0.13 -0.03 -0.11 -0.04 7.32 7.27 3k4lB1 GLY 475 H 0.20 0.66 0.35 -0.55 8.43 9.10 3k4lB1 GLY 475 HA2 0.35 0.14 0.68 -0.51 4.01 4.66 3k4lB1 GLY 475 HA3 0.19 -0.01 0.35 -0.51 4.01 4.02 3k4lB1 ARG 476 H 0.26 0.24 0.15 -0.55 8.46 8.55 3k4lB1 ARG 476 HA 0.04 0.38 0.66 -0.75 4.34 4.66 3k4lB1 ARG 476 HB2 0.06 -0.04 -0.58 -0.04 1.90 1.30 3k4lB1 ARG 476 HB3 0.16 -0.12 -0.50 -0.04 1.80 1.29 3k4lB1 ARG 476 HG2 0.34 0.16 0.01 -0.04 1.67 2.14 3k4lB1 ARG 476 HG3 0.18 -0.07 -0.07 -0.04 1.67 1.67 3k4lB1 ARG 476 HD2 0.13 0.00 -0.19 -0.04 3.22 3.12 3k4lB1 ARG 476 HD3 0.30 0.01 -0.16 -0.04 3.22 3.33 3k4lB1 THR 477 H -0.01 0.23 0.08 -0.55 8.28 8.04 3k4lB1 THR 477 HA 0.16 0.03 0.80 -0.75 4.39 4.63 3k4lB1 THR 477 HB 0.12 -0.05 0.02 -0.04 4.32 4.36 3k4lB1 THR 477 HG23 0.26 -0.01 -0.07 -0.04 1.22 1.36 3k4lB1 GLU 478 H 0.11 -0.00 0.17 -0.55 8.60 8.32 3k4lB1 GLU 478 HA 0.08 0.10 0.42 -0.75 4.29 4.14 3k4lB1 GLU 478 HB2 0.06 -0.07 0.04 -0.04 2.09 2.09 3k4lB1 GLU 478 HB3 0.07 0.13 0.04 -0.04 1.99 2.20 3k4lB1 GLU 478 HG2 0.07 0.08 0.03 -0.04 2.34 2.49 3k4lB1 GLU 478 HG3 0.08 -0.03 0.10 -0.04 2.34 2.45 3k4lB1 PRO 479 HA 0.16 0.16 0.52 -0.51 4.44 4.77 3k4lB1 PRO 479 HB2 0.26 -0.03 0.04 -0.04 2.28 2.51 3k4lB1 PRO 479 HB3 0.19 0.25 0.07 -0.04 2.02 2.48 3k4lB1 PRO 479 HG2 0.11 -0.05 0.16 -0.04 2.03 2.21 3k4lB1 PRO 479 HG3 0.12 0.27 0.03 -0.04 2.03 2.41 3k4lB1 PRO 479 HD2 0.09 -0.04 0.23 -0.04 3.68 3.92 3k4lB1 PRO 479 HD3 0.09 0.15 0.11 -0.04 3.65 3.97 3k4lB1 LYS 480 H 0.08 0.35 0.20 -0.55 8.42 8.49 3k4lB1 LYS 480 HA 0.05 0.14 0.87 -0.75 4.32 4.63 3k4lB1 LYS 480 HB2 -0.06 0.06 0.11 -0.04 1.87 1.94 3k4lB1 LYS 480 HB3 -0.06 -0.12 0.06 -0.04 1.79 1.63 3k4lB1 LYS 480 HG2 0.03 0.12 -0.48 -0.04 1.46 1.09 3k4lB1 LYS 480 HG3 -0.03 -0.09 -0.02 -0.04 1.46 1.28 3k4lB1 LYS 480 HD2 0.00 -0.06 0.05 -0.04 1.69 1.65 3k4lB1 LYS 480 HD3 0.05 0.23 0.06 -0.04 1.68 1.98 3k4lB1 LYS 480 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 3k4lB1 LYS 480 HE3 0.01 -0.13 0.01 -0.04 2.99 2.84 3k4lB1 GLU 481 H -0.21 0.16 0.19 -0.55 8.60 8.19 3k4lB1 GLU 481 HA -1.31 0.11 0.30 -0.75 4.29 2.64 3k4lB1 GLU 481 HB2 -0.36 0.03 0.14 -0.04 2.09 1.85 3k4lB1 GLU 481 HB3 -0.19 -0.06 0.12 -0.04 1.99 1.81 3k4lB1 GLU 481 HG2 -0.17 0.02 -0.14 -0.04 2.34 2.01 3k4lB1 GLU 481 HG3 -0.36 0.07 0.08 -0.04 2.34 2.09 3k4lB1 GLU 482 H -0.15 -0.05 -0.27 -0.55 8.60 7.58 3k4lB1 GLU 482 HA -0.08 0.13 0.35 -0.75 4.29 3.93 3k4lB1 GLU 482 HB2 -0.06 0.04 0.03 -0.04 2.09 2.06 3k4lB1 GLU 482 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.91 3k4lB1 GLU 482 HG2 -0.11 0.05 -0.14 -0.04 2.34 2.10 3k4lB1 GLU 482 HG3 -0.08 -0.00 -0.08 -0.04 2.34 2.13 3k4lB1 ASN 483 H -0.10 0.29 -0.28 -0.55 8.53 7.89 3k4lB1 ASN 483 HA -0.01 0.28 0.94 -0.75 4.76 5.21 3k4lB1 ASN 483 HB2 -0.02 0.06 0.26 -0.04 2.88 3.14 3k4lB1 ASN 483 HB3 0.16 0.01 0.07 -0.04 2.79 2.99 3k4lB1 ASN 483 HD21 -0.53 0.18 0.14 -0.04 7.03 6.78 3k4lB1 ASN 483 HD22 -0.21 0.08 0.12 -0.04 7.74 7.69 3k4lB1 LYS 484 H 0.16 0.59 0.36 -0.55 8.42 8.98 3k4lB1 LYS 484 HA 0.14 0.39 1.18 -0.75 4.32 5.27 3k4lB1 LYS 484 HB2 0.25 -0.11 0.05 -0.04 1.87 2.02 3k4lB1 LYS 484 HB3 0.22 0.08 -0.08 -0.04 1.79 1.98 3k4lB1 LYS 484 HG2 0.04 0.11 -0.14 -0.04 1.46 1.43 3k4lB1 LYS 484 HG3 0.04 0.00 -0.50 -0.04 1.46 0.95 3k4lB1 LYS 484 HD2 0.03 -0.08 -0.04 -0.04 1.69 1.56 3k4lB1 LYS 484 HD3 0.03 0.04 -0.07 -0.04 1.68 1.63 3k4lB1 LYS 484 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.86 3k4lB1 LYS 484 HE3 -0.05 -0.09 -0.05 -0.04 2.99 2.76 3k4lB1 LEU 485 H 0.14 0.74 0.36 -0.55 8.37 9.06 3k4lB1 LEU 485 HA -0.22 0.14 0.84 -0.75 4.35 4.36 3k4lB1 LEU 485 HB2 0.04 -0.10 0.06 -0.04 1.64 1.60 3k4lB1 LEU 485 HB3 0.06 0.03 0.24 -0.04 1.64 1.92 3k4lB1 LEU 485 HG -0.40 0.06 -0.26 -0.04 1.64 1.00 3k4lB1 LEU 485 HD13 -0.95 0.02 -0.07 -0.04 0.93 -0.12 3k4lB1 LEU 485 HD23 0.06 -0.04 -0.01 -0.04 0.89 0.86 3k4lB1 TRP 486 H -0.54 0.70 0.29 -0.55 7.97 7.87 3k4lB1 TRP 486 HA -0.11 0.25 0.85 -0.75 4.62 4.86 3k4lB1 TRP 486 HB2 -0.02 0.08 0.04 -0.04 3.23 3.30 3k4lB1 TRP 486 HB3 -0.03 0.08 -0.12 -0.04 3.23 3.11 3k4lB1 TRP 486 HD1 -0.05 -0.01 -0.24 -0.04 7.22 6.88 3k4lB1 TRP 486 HE1 -0.02 0.00 -0.19 -0.04 10.20 9.94 3k4lB1 TRP 486 HE3 -0.02 0.12 -0.67 -0.04 7.59 6.98 3k4lB1 TRP 486 HZ2 -0.02 0.07 -0.07 -0.04 7.44 7.38 3k4lB1 TRP 486 HZ3 -0.00 -0.18 -0.22 -0.04 7.13 6.68 3k4lB1 TRP 486 HH2 -0.01 -0.03 -0.04 -0.04 7.19 7.06 3k4lB1 PHE 487 H 0.54 0.33 0.11 -0.55 8.34 8.77 3k4lB1 PHE 487 HA -0.07 0.30 0.76 -0.75 4.62 4.86 3k4lB1 PHE 487 HB2 0.11 0.03 0.01 -0.04 3.15 3.25 3k4lB1 PHE 487 HB3 0.05 0.04 -0.21 -0.04 3.06 2.90 3k4lB1 PHE 487 HD2 0.03 0.18 -0.28 -0.04 7.28 7.16 3k4lB1 PHE 487 HE2 -0.02 -0.00 -0.19 -0.04 7.38 7.12 3k4lB1 PHE 487 HZ -0.06 0.01 -0.10 -0.04 7.32 7.13 3k4lB1 SER 488 H 0.05 0.64 0.17 -0.55 8.46 8.77 3k4lB1 SER 488 HA 0.43 -0.01 0.50 -0.75 4.49 4.65 3k4lB1 SER 488 HB2 0.02 0.13 0.17 -0.04 3.95 4.22 3k4lB1 SER 488 HB3 0.08 0.20 0.24 -0.04 3.93 4.41 3k4lB1 ASP 489 H 0.19 0.08 0.21 -0.55 8.40 8.34 3k4lB1 ASP 489 HA 0.10 0.29 0.86 -0.75 4.63 5.13 3k4lB1 ASP 489 HB2 0.06 0.05 0.13 -0.04 2.71 2.91 3k4lB1 ASP 489 HB3 0.09 0.07 -0.06 -0.04 2.70 2.75 3k4lB1 LYS 490 H 0.10 -0.19 -0.13 -0.55 8.42 7.65 3k4lB1 LYS 490 HA 0.05 0.25 0.76 -0.75 4.32 4.62 3k4lB1 LYS 490 HB2 0.04 0.04 0.04 -0.04 1.87 1.95 3k4lB1 LYS 490 HB3 0.06 -0.03 -0.20 -0.04 1.79 1.58 3k4lB1 LYS 490 HG2 0.07 -0.12 -0.06 -0.04 1.46 1.31 3k4lB1 LYS 490 HG3 0.05 0.02 -0.19 -0.04 1.46 1.30 3k4lB1 LYS 490 HD2 0.05 0.04 -0.05 -0.04 1.69 1.69 3k4lB1 LYS 490 HD3 0.08 -0.04 -0.03 -0.04 1.68 1.65 3k4lB1 LYS 490 HE2 0.06 0.02 -0.04 -0.04 2.99 2.98 3k4lB1 LYS 490 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 3k4lB1 ILE 491 H 0.07 -0.13 0.08 -0.55 8.25 7.73 3k4lB1 ILE 491 HA 0.04 0.17 0.79 -0.75 4.18 4.42 3k4lB1 ILE 491 HB 0.02 -0.08 0.13 -0.04 1.89 1.92 3k4lB1 ILE 491 HG12 0.05 -0.11 0.04 -0.04 1.49 1.44 3k4lB1 ILE 491 HG13 0.03 -0.03 0.06 -0.04 1.21 1.23 3k4lB1 ILE 491 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 3k4lB1 ILE 491 HD13 0.04 0.04 -0.14 -0.04 0.88 0.78 3k4lB1 THR 492 H 0.03 0.19 0.15 -0.55 8.28 8.10 3k4lB1 THR 492 HA 0.05 0.24 0.90 -0.75 4.39 4.83 3k4lB1 THR 492 HB 0.04 -0.09 -0.16 -0.04 4.32 4.06 3k4lB1 THR 492 HG23 0.03 0.02 -0.47 -0.04 1.22 0.76 3k4lB1 ASP 493 H 0.07 0.62 0.12 -0.55 8.40 8.66 3k4lB1 ASP 493 HA 0.04 0.22 0.65 -0.75 4.63 4.79 3k4lB1 ASP 493 HB2 0.12 -0.05 0.18 -0.04 2.71 2.92 3k4lB1 ASP 493 HB3 0.10 0.11 0.04 -0.04 2.70 2.91 3k4lB1 ALA 494 H 0.05 0.19 0.14 -0.55 8.40 8.24 3k4lB1 ALA 494 HA -0.07 0.13 0.34 -0.75 4.34 3.98 3k4lB1 ALA 494 HB3 -0.14 0.02 0.10 -0.04 1.41 1.35 3k4lB1 TYR 495 H 0.17 -0.00 -0.38 -0.55 8.29 7.53 3k4lB1 TYR 495 HA 0.04 0.25 0.79 -0.75 4.56 4.87 3k4lB1 TYR 495 HB2 -0.00 -0.05 0.01 -0.04 3.06 2.98 3k4lB1 TYR 495 HB3 0.02 0.04 0.11 -0.04 2.98 3.12 3k4lB1 TYR 495 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.09 3k4lB1 TYR 495 HE2 0.00 0.02 -0.04 -0.04 6.85 6.78 3k4lB1 ASN 496 H 0.04 0.52 -0.40 -0.55 8.53 8.14 3k4lB1 ASN 496 HA 0.03 0.05 0.20 -0.75 4.76 4.29 3k4lB1 ASN 496 HB2 0.02 -0.01 -0.52 -0.04 2.88 2.33 3k4lB1 ASN 496 HB3 0.00 0.02 0.14 -0.04 2.79 2.92 3k4lB1 ASN 496 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 3k4lB1 ASN 496 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 3k4lB1 MET 497 H 0.10 -0.14 -0.41 -0.55 8.47 7.47 3k4lB1 MET 497 HA 0.03 0.27 0.73 -0.75 4.52 4.80 3k4lB1 MET 497 HB2 0.09 -0.16 -0.06 -0.04 2.15 1.97 3k4lB1 MET 497 HB3 0.02 0.11 0.02 -0.04 2.03 2.15 3k4lB1 MET 497 HG2 0.07 0.16 -0.35 -0.04 2.63 2.47 3k4lB1 MET 497 HG3 0.03 -0.10 -0.10 -0.04 2.56 2.35 3k4lB1 MET 497 HE3 -0.05 0.04 -0.00 -0.04 2.10 2.06 3k4lB1 PRO 498 HA 0.09 0.18 0.43 -0.51 4.44 4.63 3k4lB1 PRO 498 HB2 0.17 -0.09 -0.03 -0.04 2.28 2.29 3k4lB1 PRO 498 HB3 0.15 0.33 0.03 -0.04 2.02 2.48 3k4lB1 PRO 498 HG2 -0.02 0.05 0.02 -0.04 2.03 2.03 3k4lB1 PRO 498 HG3 0.03 0.08 0.04 -0.04 2.03 2.15 3k4lB1 PRO 498 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 3k4lB1 PRO 498 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 3k4lB1 GLN 499 H 0.09 0.47 0.23 -0.55 8.47 8.71 3k4lB1 GLN 499 HA 0.07 0.09 0.29 -0.75 4.36 4.06 3k4lB1 GLN 499 HB2 0.02 -0.02 -0.38 -0.04 2.15 1.73 3k4lB1 GLN 499 HB3 -0.01 -0.13 0.02 -0.04 2.02 1.86 3k4lB1 GLN 499 HG2 -0.07 -0.15 -0.10 -0.04 2.40 2.05 3k4lB1 GLN 499 HG3 -0.16 0.12 -0.46 -0.04 2.39 1.85 3k4lB1 GLN 499 HE21 -0.05 0.25 0.24 -0.04 6.97 7.37 3k4lB1 GLN 499 HE22 -0.15 0.41 0.13 -0.04 7.69 8.03 3k4lB1 PRO 500 HA -0.87 0.22 0.60 -0.51 4.44 3.88 3k4lB1 PRO 500 HB2 -0.51 -0.04 -0.17 -0.04 2.28 1.51 3k4lB1 PRO 500 HB3 -0.41 -0.01 0.00 -0.04 2.02 1.55 3k4lB1 PRO 500 HG2 -0.09 0.18 0.09 -0.04 2.03 2.16 3k4lB1 PRO 500 HG3 0.04 -0.07 0.03 -0.04 2.03 1.98 3k4lB1 PRO 500 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 3k4lB1 PRO 500 HD3 0.19 0.24 0.20 -0.04 3.65 4.23 3k4lB1 THR 501 H -1.02 0.81 0.35 -0.55 8.28 7.87 3k4lB1 THR 501 HA -0.59 0.04 0.72 -0.75 4.39 3.81 3k4lB1 THR 501 HB -2.41 -0.00 -0.12 -0.04 4.32 1.74 3k4lB1 THR 501 HG23 -0.69 0.02 -0.25 -0.04 1.22 0.26 3k4lB1 PHE 502 H -0.22 0.10 0.12 -0.55 8.34 7.79 3k4lB1 PHE 502 HA -0.18 0.31 1.15 -0.75 4.62 5.14 3k4lB1 PHE 502 HB2 -0.11 -0.11 0.15 -0.04 3.15 3.05 3k4lB1 PHE 502 HB3 -0.04 0.07 -0.03 -0.04 3.06 3.02 3k4lB1 PHE 502 HD2 -0.11 0.10 -0.02 -0.04 7.28 7.20 3k4lB1 PHE 502 HE2 -0.11 0.00 -0.08 -0.04 7.38 7.15 3k4lB1 PHE 502 HZ -0.11 -0.07 -0.08 -0.04 7.32 7.02 3k4lB1 ASP 503 H 0.22 0.74 0.21 -0.55 8.40 9.03 3k4lB1 ASP 503 HA 0.15 0.19 0.75 -0.75 4.63 4.97 3k4lB1 ASP 503 HB2 0.39 -0.01 0.03 -0.04 2.71 3.08 3k4lB1 ASP 503 HB3 0.22 0.00 0.32 -0.04 2.70 3.20 3k4lB1 PHE 504 H 0.14 0.68 0.07 -0.55 8.34 8.67 3k4lB1 PHE 504 HA -0.06 0.14 0.95 -0.75 4.62 4.90 3k4lB1 PHE 504 HB2 -0.07 0.01 -0.29 -0.04 3.15 2.75 3k4lB1 PHE 504 HB3 -0.19 -0.00 -0.32 -0.04 3.06 2.51 3k4lB1 PHE 504 HD2 -0.28 0.04 -0.33 -0.04 7.28 6.67 3k4lB1 PHE 504 HE2 -1.10 0.04 -0.20 -0.04 7.38 6.08 3k4lB1 PHE 504 HZ -0.36 0.03 -0.07 -0.04 7.32 6.87 3k4lB1 ARG 505 H -0.68 0.27 0.13 -0.55 8.46 7.63 3k4lB1 ARG 505 HA -0.26 0.14 0.29 -0.75 4.34 3.76 3k4lB1 ARG 505 HB2 -0.20 -0.06 -0.03 -0.04 1.90 1.57 3k4lB1 ARG 505 HB3 -0.13 0.05 -0.00 -0.04 1.80 1.68 3k4lB1 ARG 505 HG2 -0.08 0.12 -0.09 -0.04 1.67 1.58 3k4lB1 ARG 505 HG3 -0.07 -0.05 -0.02 -0.04 1.67 1.49 3k4lB1 ARG 505 HD2 -0.03 -0.07 0.08 -0.04 3.22 3.17 3k4lB1 ARG 505 HD3 -0.02 0.00 0.20 -0.04 3.22 3.36 3k4lB1 PHE 506 H -0.11 0.13 0.05 -0.55 8.34 7.85 3k4lB1 PHE 506 HA -0.20 0.15 0.61 -0.75 4.62 4.43 3k4lB1 PHE 506 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 3k4lB1 PHE 506 HB3 -0.00 0.03 -0.05 -0.04 3.06 3.00 3k4lB1 PHE 506 HD2 0.11 0.02 0.02 -0.04 7.28 7.38 3k4lB1 PHE 506 HE2 0.11 0.11 -0.16 -0.04 7.38 7.40 3k4lB1 PHE 506 HZ 0.05 -0.05 -0.12 -0.04 7.32 7.15 3k4lB1 PRO 507 HA -0.05 0.09 0.43 -0.51 4.44 4.39 3k4lB1 PRO 507 HB2 0.03 -0.18 0.10 -0.04 2.28 2.19 3k4lB1 PRO 507 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3k4lB1 PRO 507 HG2 0.01 0.23 0.13 -0.04 2.03 2.35 3k4lB1 PRO 507 HG3 -0.10 0.09 0.11 -0.04 2.03 2.08 3k4lB1 PRO 507 HD2 0.11 -0.03 0.24 -0.04 3.68 3.96 3k4lB1 PRO 507 HD3 -0.23 0.30 0.33 -0.04 3.65 4.01 3k4lB1 ALA 508 H -0.01 0.13 0.17 -0.55 8.40 8.14 3k4lB1 ALA 508 HA 0.01 0.18 0.21 -0.75 4.34 3.98 3k4lB1 ALA 508 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3k4lB1 GLY 509 H 0.02 -0.00 -0.19 -0.55 8.43 7.71 3k4lB1 GLY 509 HA2 0.02 0.24 0.66 -0.51 4.01 4.41 3k4lB1 GLY 509 HA3 0.03 -0.00 0.39 -0.51 4.01 3.91 3k4lB1 ARG 510 H 0.04 0.16 0.14 -0.55 8.46 8.25 3k4lB1 ARG 510 HA 0.05 0.09 0.29 -0.75 4.34 4.03 3k4lB1 ARG 510 HB2 0.05 0.02 0.15 -0.04 1.90 2.08 3k4lB1 ARG 510 HB3 0.06 -0.01 0.08 -0.04 1.80 1.89 3k4lB1 ARG 510 HG2 0.08 0.00 -0.09 -0.04 1.67 1.62 3k4lB1 ARG 510 HG3 0.06 0.02 0.05 -0.04 1.67 1.75 3k4lB1 ARG 510 HD2 0.06 0.05 -0.01 -0.04 3.22 3.28 3k4lB1 ARG 510 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 3k4lB1 THR 511 H 0.07 0.02 -0.14 -0.55 8.28 7.68 3k4lB1 THR 511 HA 0.10 0.16 0.48 -0.75 4.39 4.38 3k4lB1 THR 511 HB 0.09 0.20 0.06 -0.04 4.32 4.64 3k4lB1 THR 511 HG23 0.19 0.06 -0.02 -0.04 1.22 1.41 3k4lB1 SER 512 H 0.04 0.20 -0.41 -0.55 8.46 7.75 3k4lB1 SER 512 HA -0.03 0.01 0.43 -0.75 4.49 4.16 3k4lB1 SER 512 HB2 0.01 0.20 -0.03 -0.04 3.95 4.09 3k4lB1 SER 512 HB3 -0.02 -0.06 -0.02 -0.04 3.93 3.79 3k4lB1 LYS 513 H 0.03 0.60 -0.03 -0.55 8.42 8.47 3k4lB1 LYS 513 HA 0.03 0.02 0.51 -0.75 4.32 4.13 3k4lB1 LYS 513 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 3k4lB1 LYS 513 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 3k4lB1 LYS 513 HG2 0.08 0.01 -0.25 -0.04 1.46 1.26 3k4lB1 LYS 513 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 3k4lB1 LYS 513 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3k4lB1 LYS 513 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 3k4lB1 LYS 513 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3k4lB1 LYS 513 HE3 0.05 0.00 -0.03 -0.04 2.99 2.98 3k4lB1 GLU 514 H 0.09 0.71 -0.12 -0.55 8.60 8.73 3k4lB1 GLU 514 HA 0.21 0.01 0.39 -0.75 4.29 4.16 3k4lB1 GLU 514 HB2 0.15 0.14 0.16 -0.04 2.09 2.51 3k4lB1 GLU 514 HB3 0.32 -0.02 -0.01 -0.04 1.99 2.24 3k4lB1 GLU 514 HG2 0.22 -0.02 0.03 -0.04 2.34 2.52 3k4lB1 GLU 514 HG3 0.13 0.01 0.07 -0.04 2.34 2.51 3k4lB1 ALA 515 H 0.05 0.46 -0.26 -0.55 8.40 8.10 3k4lB1 ALA 515 HA 0.03 -0.00 0.45 -0.75 4.34 4.06 3k4lB1 ALA 515 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3k4lB1 GLU 516 H 0.01 0.55 -0.12 -0.55 8.60 8.50 3k4lB1 GLU 516 HA 0.12 0.03 0.59 -0.75 4.29 4.27 3k4lB1 GLU 516 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 3k4lB1 GLU 516 HB3 0.01 0.11 0.14 -0.04 1.99 2.21 3k4lB1 GLU 516 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 3k4lB1 GLU 516 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 3k4lB1 ASP 517 H -0.00 0.56 -0.08 -0.55 8.40 8.33 3k4lB1 ASP 517 HA -0.03 0.01 0.48 -0.75 4.63 4.33 3k4lB1 ASP 517 HB2 0.15 0.08 0.08 -0.04 2.71 2.98 3k4lB1 ASP 517 HB3 0.22 -0.02 -0.06 -0.04 2.70 2.81 3k4lB1 MET 518 H -0.42 0.67 -0.30 -0.55 8.47 7.87 3k4lB1 MET 518 HA -2.02 0.01 0.47 -0.75 4.52 2.23 3k4lB1 MET 518 HB2 -0.72 0.09 0.02 -0.04 2.15 1.51 3k4lB1 MET 518 HB3 -0.36 0.20 0.12 -0.04 2.03 1.95 3k4lB1 MET 518 HG2 -0.38 -0.04 -0.34 -0.04 2.63 1.83 3k4lB1 MET 518 HG3 -1.03 -0.03 -0.13 -0.04 2.56 1.33 3k4lB1 MET 518 HE3 -0.08 0.01 -0.16 -0.04 2.10 1.83 3k4lB1 MET 519 H -0.27 0.52 -0.13 -0.55 8.47 8.03 3k4lB1 MET 519 HA -0.44 -0.01 0.39 -0.75 4.52 3.71 3k4lB1 MET 519 HB2 -0.35 0.01 0.09 -0.04 2.15 1.85 3k4lB1 MET 519 HB3 -0.11 0.18 0.18 -0.04 2.03 2.24 3k4lB1 MET 519 HG2 -0.11 -0.01 -0.07 -0.04 2.63 2.40 3k4lB1 MET 519 HG3 -0.18 0.00 -0.35 -0.04 2.56 1.99 3k4lB1 MET 519 HE3 -0.48 0.04 -0.28 -0.04 2.10 1.34 3k4lB1 THR 520 H -0.17 0.54 -0.16 -0.55 8.28 7.94 3k4lB1 THR 520 HA -0.11 0.00 0.41 -0.75 4.39 3.95 3k4lB1 THR 520 HB -0.05 0.14 0.13 -0.04 4.32 4.51 3k4lB1 THR 520 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.12 3k4lB1 ASP 521 H -0.22 0.46 -0.35 -0.55 8.40 7.73 3k4lB1 ASP 521 HA 0.10 -0.01 0.28 -0.75 4.63 4.24 3k4lB1 ASP 521 HB2 0.09 0.14 0.13 -0.04 2.71 3.03 3k4lB1 ASP 521 HB3 0.05 0.08 0.04 -0.04 2.70 2.83 3k4lB1 MET 522 H -0.41 0.55 -0.25 -0.55 8.47 7.81 3k4lB1 MET 522 HA -0.69 -0.01 0.41 -0.75 4.52 3.48 3k4lB1 MET 522 HB2 -1.55 -0.00 -0.01 -0.04 2.15 0.55 3k4lB1 MET 522 HB3 -0.61 0.14 0.05 -0.04 2.03 1.57 3k4lB1 MET 522 HG2 -0.51 -0.00 -0.29 -0.04 2.63 1.79 3k4lB1 MET 522 HG3 -0.73 -0.05 -0.10 -0.04 2.56 1.64 3k4lB1 MET 522 HE3 -0.41 0.01 -0.18 -0.04 2.10 1.47 3k4lB1 CYS 523 H -0.24 0.52 -0.18 -0.55 8.50 8.06 3k4lB1 CYS 523 HA -0.05 0.02 0.52 -0.75 4.58 4.32 3k4lB1 CYS 523 HB2 -0.08 0.13 0.16 -0.04 2.97 3.13 3k4lB1 CYS 523 HB3 0.02 -0.06 0.01 -0.04 2.97 2.91 3k4lB1 VAL 524 H -0.07 0.57 -0.13 -0.55 8.24 8.06 3k4lB1 VAL 524 HA -0.07 0.01 0.38 -0.75 4.13 3.71 3k4lB1 VAL 524 HB 0.06 0.06 0.12 -0.04 2.12 2.32 3k4lB1 VAL 524 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3k4lB1 VAL 524 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.94 3k4lB1 MET 525 H 0.01 0.64 -0.11 -0.55 8.47 8.47 3k4lB1 MET 525 HA 0.22 0.04 0.31 -0.75 4.52 4.34 3k4lB1 MET 525 HB2 0.36 0.03 0.06 -0.04 2.15 2.56 3k4lB1 MET 525 HB3 0.28 0.02 0.07 -0.04 2.03 2.36 3k4lB1 MET 525 HG2 0.54 -0.02 -0.22 -0.04 2.63 2.89 3k4lB1 MET 525 HG3 0.50 -0.01 -0.04 -0.04 2.56 2.97 3k4lB1 MET 525 HE3 0.08 0.01 -0.10 -0.04 2.10 2.05 3k4lB1 SER 526 H -0.49 0.58 -0.20 -0.55 8.46 7.80 3k4lB1 SER 526 HA -2.01 -0.04 0.24 -0.75 4.49 1.93 3k4lB1 SER 526 HB2 -1.64 -0.07 -0.06 -0.04 3.95 2.14 3k4lB1 SER 526 HB3 -1.66 -0.01 0.05 -0.04 3.93 2.27 3k4lB1 ALA 527 H -0.33 0.39 -0.38 -0.55 8.40 7.53 3k4lB1 ALA 527 HA -0.32 0.11 0.34 -0.75 4.34 3.72 3k4lB1 ALA 527 HB3 -0.22 0.03 0.07 -0.04 1.41 1.25 3k4lB1 LYS 528 H -0.11 0.49 -0.59 -0.55 8.42 7.65 3k4lB1 LYS 528 HA -0.05 0.03 0.44 -0.75 4.32 3.98 3k4lB1 LYS 528 HB2 0.07 0.16 0.04 -0.04 1.87 2.11 3k4lB1 LYS 528 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 3k4lB1 LYS 528 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.26 3k4lB1 LYS 528 HG3 -0.05 0.10 -0.02 -0.04 1.46 1.45 3k4lB1 LYS 528 HD2 0.16 0.01 0.00 -0.04 1.69 1.82 3k4lB1 LYS 528 HD3 -0.15 -0.05 -0.03 -0.04 1.68 1.40 3k4lB1 LYS 528 HE2 -0.02 0.06 -0.17 -0.04 2.99 2.82 3k4lB1 LYS 528 HE3 -0.47 -0.03 -0.10 -0.04 2.99 2.34 3k4lB1 ILE 529 H -0.02 0.44 -0.19 -0.55 8.25 7.93 3k4lB1 ILE 529 HA 0.08 0.07 0.80 -0.75 4.18 4.37 3k4lB1 ILE 529 HB 0.37 0.17 0.09 -0.04 1.89 2.48 3k4lB1 ILE 529 HG12 0.35 0.05 -0.13 -0.04 1.49 1.72 3k4lB1 ILE 529 HG13 0.49 -0.04 -0.07 -0.04 1.21 1.54 3k4lB1 ILE 529 HG23 0.22 -0.03 -0.14 -0.04 0.93 0.94 3k4lB1 ILE 529 HD13 0.10 0.02 -0.08 -0.04 0.88 0.87 3k4lB1 GLY 530 H -0.09 0.57 0.13 -0.55 8.43 8.49 3k4lB1 GLY 530 HA2 -0.06 -0.08 0.29 -0.51 4.01 3.65 3k4lB1 GLY 530 HA3 -0.01 0.24 0.36 -0.51 4.01 4.09 3k4lB1 GLY 531 H -0.10 0.11 0.14 -0.55 8.43 8.04 3k4lB1 GLY 531 HA2 -0.41 0.09 0.65 -0.51 4.01 3.83 3k4lB1 GLY 531 HA3 -0.18 0.02 0.37 -0.51 4.01 3.70 3k4lB1 PHE 532 H -0.49 0.05 0.15 -0.55 8.34 7.50 3k4lB1 PHE 532 HA -0.13 0.24 0.49 -0.75 4.62 4.47 3k4lB1 PHE 532 HB2 -0.09 -0.10 -0.02 -0.04 3.15 2.90 3k4lB1 PHE 532 HB3 -0.12 0.11 0.01 -0.04 3.06 3.02 3k4lB1 PHE 532 HD2 -0.19 0.03 0.01 -0.04 7.28 7.09 3k4lB1 PHE 532 HE2 -0.25 0.00 0.01 -0.04 7.38 7.10 3k4lB1 PHE 532 HZ -0.21 -0.02 0.05 -0.04 7.32 7.10 3k4lB1 LEU 533 H 0.09 0.77 0.22 -0.55 8.37 8.90 3k4lB1 LEU 533 HA 0.04 0.10 0.55 -0.75 4.35 4.30 3k4lB1 LEU 533 HB2 0.05 -0.01 -0.27 -0.04 1.64 1.37 3k4lB1 LEU 533 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.56 3k4lB1 LEU 533 HG 0.04 0.20 -0.29 -0.04 1.64 1.54 3k4lB1 LEU 533 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 3k4lB1 LEU 533 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 3k4lB1 PRO 534 HA 0.02 -0.03 0.43 -0.51 4.44 4.35 3k4lB1 PRO 534 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 3k4lB1 PRO 534 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 3k4lB1 PRO 534 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 3k4lB1 PRO 534 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 3k4lB1 PRO 534 HD2 0.03 0.06 0.17 -0.04 3.68 3.89 3k4lB1 PRO 534 HD3 0.03 0.34 0.26 -0.04 3.65 4.24 3k4lB1 GLY 535 H -0.00 0.08 0.15 -0.55 8.43 8.11 3k4lB1 GLY 535 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 3k4lB1 GLY 535 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 3k4lB1 SER 536 H -0.00 0.63 -0.35 -0.55 8.46 8.19 3k4lB1 SER 536 HA 0.08 0.19 0.63 -0.75 4.49 4.63 3k4lB1 SER 536 HB2 -0.01 0.00 0.13 -0.04 3.95 4.02 3k4lB1 SER 536 HB3 -0.05 -0.08 0.10 -0.04 3.93 3.85 3k4lB1 LEU 537 H -0.08 0.03 -0.09 -0.55 8.37 7.68 3k4lB1 LEU 537 HA -0.39 0.10 0.48 -0.75 4.35 3.79 3k4lB1 LEU 537 HB2 -0.14 0.00 0.03 -0.04 1.64 1.49 3k4lB1 LEU 537 HB3 -0.27 0.07 0.10 -0.04 1.64 1.49 3k4lB1 LEU 537 HG -0.06 -0.19 0.06 -0.04 1.64 1.41 3k4lB1 LEU 537 HD13 -0.05 0.01 0.02 -0.04 0.93 0.86 3k4lB1 LEU 537 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.70 3k4lB1 PRO 538 HA -0.42 0.27 0.52 -0.51 4.44 4.30 3k4lB1 PRO 538 HB2 -0.38 -0.02 -0.03 -0.04 2.28 1.82 3k4lB1 PRO 538 HB3 -0.54 0.02 0.05 -0.04 2.02 1.52 3k4lB1 PRO 538 HG2 -0.53 -0.01 0.13 -0.04 2.03 1.58 3k4lB1 PRO 538 HG3 -1.10 0.03 0.09 -0.04 2.03 1.01 3k4lB1 PRO 538 HD2 -0.97 0.02 0.25 -0.04 3.68 2.93 3k4lB1 PRO 538 HD3 -1.99 0.15 0.22 -0.04 3.65 1.99 3k4lB1 GLN 539 H -0.25 0.33 0.38 -0.55 8.47 8.38 3k4lB1 GLN 539 HA -0.10 0.03 0.78 -0.75 4.36 4.31 3k4lB1 GLN 539 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 3k4lB1 GLN 539 HB3 -0.06 0.07 -0.27 -0.04 2.02 1.72 3k4lB1 GLN 539 HG2 0.02 0.25 0.10 -0.04 2.40 2.72 3k4lB1 GLN 539 HG3 0.05 -0.10 -0.23 -0.04 2.39 2.07 3k4lB1 GLN 539 HE21 0.05 -0.09 -0.08 -0.04 6.97 6.81 3k4lB1 GLN 539 HE22 -0.00 0.63 -0.06 -0.04 7.69 8.21 3k4lB1 PHE 540 H 0.14 0.12 0.20 -0.55 8.34 8.25 3k4lB1 PHE 540 HA -0.08 0.19 0.96 -0.75 4.62 4.94 3k4lB1 PHE 540 HB2 -0.06 -0.04 0.16 -0.04 3.15 3.17 3k4lB1 PHE 540 HB3 -0.06 0.09 0.05 -0.04 3.06 3.09 3k4lB1 PHE 540 HD2 -0.12 -0.01 0.03 -0.04 7.28 7.13 3k4lB1 PHE 540 HE2 -0.16 -0.03 -0.07 -0.04 7.38 7.08 3k4lB1 PHE 540 HZ -0.15 0.06 -0.27 -0.04 7.32 6.92 3k4lB1 MET 541 H 0.04 0.60 0.33 -0.55 8.47 8.90 3k4lB1 MET 541 HA 0.01 0.16 0.72 -0.75 4.52 4.66 3k4lB1 MET 541 HB2 -0.02 -0.06 0.00 -0.04 2.15 2.03 3k4lB1 MET 541 HB3 -0.04 -0.04 0.04 -0.04 2.03 1.94 3k4lB1 MET 541 HG2 -0.03 0.06 -0.19 -0.04 2.63 2.43 3k4lB1 MET 541 HG3 -0.09 -0.02 -0.14 -0.04 2.56 2.27 3k4lB1 MET 541 HE3 -0.14 -0.02 -0.03 -0.04 2.10 1.87 3k4lB1 GLU 542 H -0.00 0.12 0.12 -0.55 8.60 8.29 3k4lB1 GLU 542 HA 0.03 0.13 0.27 -0.75 4.29 3.97 3k4lB1 GLU 542 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.05 3k4lB1 GLU 542 HB3 -0.02 -0.00 -0.07 -0.04 1.99 1.86 3k4lB1 GLU 542 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 3k4lB1 GLU 542 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 3k4lB1 PRO 543 HA 0.12 0.06 0.37 -0.51 4.44 4.49 3k4lB1 PRO 543 HB2 -0.10 -0.05 0.22 -0.04 2.28 2.31 3k4lB1 PRO 543 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 3k4lB1 PRO 543 HG2 0.05 0.13 0.13 -0.04 2.03 2.30 3k4lB1 PRO 543 HG3 0.21 0.07 0.12 -0.04 2.03 2.38 3k4lB1 PRO 543 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 3k4lB1 PRO 543 HD3 0.06 0.19 0.21 -0.04 3.65 4.06 3k4lB1 GLY 544 H -0.02 0.23 0.17 -0.55 8.43 8.26 3k4lB1 GLY 544 HA2 -0.14 -0.04 0.33 -0.51 4.01 3.65 3k4lB1 GLY 544 HA3 -0.20 0.14 0.56 -0.51 4.01 4.00 3k4lB1 LEU 545 H -0.03 0.62 -0.29 -0.55 8.37 8.13 3k4lB1 LEU 545 HA -0.03 0.28 0.36 -0.75 4.35 4.20 3k4lB1 LEU 545 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 3k4lB1 LEU 545 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 3k4lB1 LEU 545 HG -0.05 -0.00 -0.03 -0.04 1.64 1.52 3k4lB1 LEU 545 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 3k4lB1 LEU 545 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 3k4lB1 VAL 546 H -0.02 -0.01 -0.40 -0.55 8.24 7.26 3k4lB1 VAL 546 HA -0.04 0.13 0.26 -0.75 4.13 3.72 3k4lB1 VAL 546 HB -0.00 0.03 -0.05 -0.04 2.12 2.06 3k4lB1 VAL 546 HG13 0.04 -0.06 -0.08 -0.04 0.97 0.83 3k4lB1 VAL 546 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.78 3k4lB1 LEU 547 H -0.01 0.32 -0.36 -0.55 8.37 7.76 3k4lB1 LEU 547 HA 0.06 -0.03 0.35 -0.75 4.35 3.98 3k4lB1 LEU 547 HB2 0.10 0.16 -0.08 -0.04 1.64 1.78 3k4lB1 LEU 547 HB3 0.13 -0.13 0.23 -0.04 1.64 1.83 3k4lB1 LEU 547 HG 0.03 0.27 -0.26 -0.04 1.64 1.64 3k4lB1 LEU 547 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 3k4lB1 LEU 547 HD23 0.04 0.06 0.14 -0.04 0.89 1.09 3k4lB1 HIS 548 H 0.12 0.02 -0.17 -0.55 8.41 7.84 3k4lB1 HIS 548 HA 0.18 0.18 0.86 -0.75 4.63 5.10 3k4lB1 HIS 548 HB2 0.18 -0.09 -0.01 -0.04 3.26 3.30 3k4lB1 HIS 548 HB3 0.30 0.06 0.14 -0.04 3.20 3.66 3k4lB1 HIS 548 HD2 0.17 0.22 -0.05 -0.04 6.97 7.27 3k4lB1 HIS 548 HE1 -0.24 -0.02 -0.07 -0.04 7.75 7.37 3k4lB1 LEU 549 H 0.14 0.02 -0.13 -0.55 8.37 7.85 3k4lB1 LEU 549 HA 0.07 0.31 0.51 -0.75 4.35 4.49 3k4lB1 LEU 549 HB2 0.01 -0.05 0.11 -0.04 1.64 1.67 3k4lB1 LEU 549 HB3 0.09 -0.15 0.07 -0.04 1.64 1.60 3k4lB1 LEU 549 HG 0.08 0.02 -0.31 -0.04 1.64 1.39 3k4lB1 LEU 549 HD13 -0.02 0.10 -0.07 -0.04 0.93 0.90 3k4lB1 LEU 549 HD23 0.15 -0.03 -0.14 -0.04 0.89 0.83 3k4lB1 GLY 550 H 0.12 0.70 0.43 -0.55 8.43 9.13 3k4lB1 GLY 550 HA2 0.13 0.00 0.63 -0.51 4.01 4.26 3k4lB1 GLY 550 HA3 0.34 0.14 0.33 -0.51 4.01 4.31 3k4lB1 GLY 551 H 0.05 0.18 0.20 -0.55 8.43 8.32 3k4lB1 GLY 551 HA2 0.07 0.06 0.21 -0.51 4.01 3.85 3k4lB1 GLY 551 HA3 0.14 0.20 0.20 -0.51 4.01 4.04 3k4lB1 THR 552 H -0.03 -0.13 -0.34 -0.55 8.28 7.22 3k4lB1 THR 552 HA 0.11 0.23 0.49 -0.75 4.39 4.47 3k4lB1 THR 552 HB 0.13 0.03 0.10 -0.04 4.32 4.53 3k4lB1 THR 552 HG23 0.10 0.00 -0.15 -0.04 1.22 1.13 3k4lB1 HIS 553 H -0.23 0.39 -0.33 -0.55 8.41 7.69 3k4lB1 HIS 553 HA 0.06 0.10 0.40 -0.75 4.63 4.43 3k4lB1 HIS 553 HB2 -0.02 0.01 -0.05 -0.04 3.26 3.16 3k4lB1 HIS 553 HB3 0.01 0.10 -0.21 -0.04 3.20 3.06 3k4lB1 HIS 553 HD2 0.03 0.07 -0.25 -0.04 6.97 6.78 3k4lB1 HIS 553 HE1 0.02 -0.05 -0.48 -0.04 7.75 7.19 3k4lB1 ARG 554 H 0.10 0.30 -0.13 -0.55 8.46 8.18 3k4lB1 ARG 554 HA 0.04 0.07 -0.04 -0.75 4.34 3.66 3k4lB1 ARG 554 HB2 0.05 -0.01 -0.01 -0.04 1.90 1.89 3k4lB1 ARG 554 HB3 0.07 0.10 0.04 -0.04 1.80 1.97 3k4lB1 ARG 554 HG2 0.05 -0.24 0.11 -0.04 1.67 1.55 3k4lB1 ARG 554 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.54 3k4lB1 ARG 554 HD2 0.12 0.24 0.12 -0.04 3.22 3.66 3k4lB1 ARG 554 HD3 -0.17 0.24 0.13 -0.04 3.22 3.38 3k4lB1 MET 555 H 0.04 0.58 0.25 -0.55 8.47 8.79 3k4lB1 MET 555 HA 0.02 0.20 0.82 -0.75 4.52 4.80 3k4lB1 MET 555 HB2 0.00 -0.06 0.09 -0.04 2.15 2.15 3k4lB1 MET 555 HB3 0.00 0.03 0.16 -0.04 2.03 2.18 3k4lB1 MET 555 HG2 -0.12 -0.06 -0.35 -0.04 2.63 2.06 3k4lB1 MET 555 HG3 -0.09 0.09 -0.33 -0.04 2.56 2.19 3k4lB1 MET 555 HE3 -0.05 0.03 -0.04 -0.04 2.10 2.00 3k4lB1 GLY 556 H 0.05 0.69 0.33 -0.55 8.43 8.95 3k4lB1 GLY 556 HA2 -0.13 0.08 0.32 -0.51 4.01 3.77 3k4lB1 GLY 556 HA3 0.04 0.07 0.28 -0.51 4.01 3.88 3k4lB1 PHE 557 H 0.08 0.14 0.11 -0.55 8.34 8.12 3k4lB1 PHE 557 HA 0.13 0.09 0.64 -0.75 4.62 4.73 3k4lB1 PHE 557 HB2 0.05 -0.02 0.07 -0.04 3.15 3.21 3k4lB1 PHE 557 HB3 0.06 0.02 -0.01 -0.04 3.06 3.09 3k4lB1 PHE 557 HD2 0.05 0.00 0.00 -0.04 7.28 7.29 3k4lB1 PHE 557 HE2 0.04 0.05 -0.16 -0.04 7.38 7.27 3k4lB1 PHE 557 HZ 0.05 -0.15 -0.74 -0.04 7.32 6.44 3k4lB1 ASP 558 H 0.15 0.14 -0.08 -0.55 8.40 8.06 3k4lB1 ASP 558 HA -0.06 0.25 0.88 -0.75 4.63 4.94 3k4lB1 ASP 558 HB2 0.06 0.10 -0.07 -0.04 2.71 2.75 3k4lB1 ASP 558 HB3 0.02 -0.12 0.08 -0.04 2.70 2.64 3k4lB1 GLU 559 H -0.78 0.23 0.04 -0.55 8.60 7.54 3k4lB1 GLU 559 HA -0.41 0.13 0.10 -0.75 4.29 3.36 3k4lB1 GLU 559 HB2 -1.52 0.01 0.04 -0.04 2.09 0.58 3k4lB1 GLU 559 HB3 -0.45 -0.07 0.09 -0.04 1.99 1.53 3k4lB1 GLU 559 HG2 -0.11 -0.02 -0.19 -0.04 2.34 1.97 3k4lB1 GLU 559 HG3 -0.08 0.36 0.10 -0.04 2.34 2.68 3k4lB1 LYS 560 H -0.17 0.00 -0.20 -0.55 8.42 7.50 3k4lB1 LYS 560 HA -0.04 0.22 0.54 -0.75 4.32 4.29 3k4lB1 LYS 560 HB2 -0.06 0.04 0.06 -0.04 1.87 1.87 3k4lB1 LYS 560 HB3 -0.05 -0.09 0.08 -0.04 1.79 1.70 3k4lB1 LYS 560 HG2 -0.01 0.02 -0.24 -0.04 1.46 1.19 3k4lB1 LYS 560 HG3 -0.01 0.07 0.02 -0.04 1.46 1.49 3k4lB1 LYS 560 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.68 3k4lB1 LYS 560 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.57 3k4lB1 LYS 560 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3k4lB1 LYS 560 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3k4lB1 GLU 561 H -0.04 -0.02 -0.09 -0.55 8.60 7.90 3k4lB1 GLU 561 HA 0.00 0.11 0.27 -0.75 4.29 3.91 3k4lB1 GLU 561 HB2 0.00 -0.03 0.08 -0.04 2.09 2.11 3k4lB1 GLU 561 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 3k4lB1 GLU 561 HG2 0.03 0.05 -0.13 -0.04 2.34 2.25 3k4lB1 GLU 561 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 3k4lB1 ASP 562 H -0.02 0.41 -0.26 -0.55 8.40 7.98 3k4lB1 ASP 562 HA -0.01 0.18 0.72 -0.75 4.63 4.77 3k4lB1 ASP 562 HB2 0.04 0.03 -0.01 -0.04 2.71 2.73 3k4lB1 ASP 562 HB3 0.02 0.10 0.13 -0.04 2.70 2.90 3k4lB1 ASN 563 H -0.04 0.21 -0.54 -0.55 8.53 7.61 3k4lB1 ASN 563 HA -0.03 0.07 0.34 -0.75 4.76 4.38 3k4lB1 ASN 563 HB2 -0.51 0.08 -0.17 -0.04 2.88 2.24 3k4lB1 ASN 563 HB3 -0.31 -0.01 0.08 -0.04 2.79 2.50 3k4lB1 ASN 563 HD21 0.06 -0.06 0.02 -0.04 7.03 7.01 3k4lB1 ASN 563 HD22 0.05 0.02 0.06 -0.04 7.74 7.82 3k4lB1 CYS 564 H -0.01 0.37 0.06 -0.55 8.50 8.38 3k4lB1 CYS 564 HA 0.05 0.24 0.81 -0.75 4.58 4.91 3k4lB1 CYS 564 HB2 0.13 0.12 -0.27 -0.04 2.97 2.92 3k4lB1 CYS 564 HB3 0.02 0.25 -0.63 -0.04 2.97 2.57 3k4lB1 CYS 565 H 0.16 0.87 0.21 -0.55 8.50 9.19 3k4lB1 CYS 565 HA 0.26 0.11 0.88 -0.75 4.58 5.07 3k4lB1 CYS 565 HB2 0.11 0.10 -0.36 -0.04 2.97 2.79 3k4lB1 CYS 565 HB3 0.06 -0.04 -0.12 -0.04 2.97 2.83 3k4lB1 VAL 566 H 0.07 0.44 0.18 -0.55 8.24 8.38 3k4lB1 VAL 566 HA -0.43 0.23 0.67 -0.75 4.13 3.86 3k4lB1 VAL 566 HB -0.16 -0.14 -0.21 -0.04 2.12 1.58 3k4lB1 VAL 566 HG13 -0.10 -0.01 -0.36 -0.04 0.97 0.47 3k4lB1 VAL 566 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 3k4lB1 ASN 567 H -0.64 0.45 0.17 -0.55 8.53 7.97 3k4lB1 ASN 567 HA -0.13 0.52 0.92 -0.75 4.76 5.31 3k4lB1 ASN 567 HB2 -0.04 -0.06 0.27 -0.04 2.88 3.00 3k4lB1 ASN 567 HB3 -0.50 0.06 0.11 -0.04 2.79 2.42 3k4lB1 ASN 567 HD21 -0.23 0.08 -0.00 -0.04 7.03 6.83 3k4lB1 ASN 567 HD22 -0.09 0.04 0.04 -0.04 7.74 7.68 3k4lB1 THR 568 H -0.06 0.19 0.16 -0.55 8.28 8.03 3k4lB1 THR 568 HA -0.13 0.15 0.32 -0.75 4.39 3.98 3k4lB1 THR 568 HB -0.12 0.03 0.16 -0.04 4.32 4.35 3k4lB1 THR 568 HG23 -0.33 0.02 -0.05 -0.04 1.22 0.81 3k4lB1 ASP 569 H -0.13 0.00 -0.38 -0.55 8.40 7.34 3k4lB1 ASP 569 HA -0.06 0.23 0.71 -0.75 4.63 4.76 3k4lB1 ASP 569 HB2 -0.31 -0.05 0.03 -0.04 2.71 2.34 3k4lB1 ASP 569 HB3 -0.14 0.09 0.15 -0.04 2.70 2.76 3k4lB1 SER 570 H -0.08 0.37 -0.37 -0.55 8.46 7.83 3k4lB1 SER 570 HA -0.05 0.10 0.26 -0.75 4.49 4.05 3k4lB1 SER 570 HB2 0.16 0.10 0.16 -0.04 3.95 4.34 3k4lB1 SER 570 HB3 0.10 0.24 0.34 -0.04 3.93 4.56 3k4lB1 ARG 571 H -0.21 -0.08 -0.25 -0.55 8.46 7.36 3k4lB1 ARG 571 HA -0.56 0.29 0.84 -0.75 4.34 4.15 3k4lB1 ARG 571 HB2 -0.38 0.06 -0.09 -0.04 1.90 1.45 3k4lB1 ARG 571 HB3 -0.36 -0.19 0.01 -0.04 1.80 1.22 3k4lB1 ARG 571 HG2 -0.29 0.10 -0.22 -0.04 1.67 1.21 3k4lB1 ARG 571 HG3 -0.77 0.05 -0.04 -0.04 1.67 0.86 3k4lB1 ARG 571 HD2 -0.08 0.19 0.02 -0.04 3.22 3.31 3k4lB1 ARG 571 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.92 3k4lB1 VAL 572 H -0.35 0.62 0.28 -0.55 8.24 8.24 3k4lB1 VAL 572 HA -0.21 0.18 0.59 -0.75 4.13 3.94 3k4lB1 VAL 572 HB -0.20 -0.06 0.09 -0.04 2.12 1.91 3k4lB1 VAL 572 HG13 -0.05 0.06 -0.11 -0.04 0.97 0.83 3k4lB1 VAL 572 HG23 -0.32 -0.00 -0.13 -0.04 0.95 0.46 3k4lB1 PHE 573 H -0.01 0.37 0.24 -0.55 8.34 8.39 3k4lB1 PHE 573 HA 0.04 -0.03 0.29 -0.75 4.62 4.17 3k4lB1 PHE 573 HB2 0.08 0.05 0.13 -0.04 3.15 3.36 3k4lB1 PHE 573 HB3 0.06 -0.02 -0.00 -0.04 3.06 3.05 3k4lB1 PHE 573 HD2 0.03 0.07 -0.15 -0.04 7.28 7.19 3k4lB1 PHE 573 HE2 0.02 0.07 -0.35 -0.04 7.38 7.08 3k4lB1 PHE 573 HZ 0.02 0.11 -0.59 -0.04 7.32 6.82 3k4lB1 GLY 574 H 0.19 0.08 0.16 -0.55 8.43 8.31 3k4lB1 GLY 574 HA2 0.04 -0.06 0.41 -0.51 4.01 3.89 3k4lB1 GLY 574 HA3 0.06 0.18 0.62 -0.51 4.01 4.36 3k4lB1 PHE 575 H 0.24 0.59 -0.30 -0.55 8.34 8.32 3k4lB1 PHE 575 HA 0.03 0.18 0.70 -0.75 4.62 4.78 3k4lB1 PHE 575 HB2 -0.03 0.18 -0.03 -0.04 3.15 3.23 3k4lB1 PHE 575 HB3 -0.02 -0.24 -0.17 -0.04 3.06 2.59 3k4lB1 PHE 575 HD2 0.09 0.01 -0.36 -0.04 7.28 6.98 3k4lB1 PHE 575 HE2 0.09 0.02 -0.15 -0.04 7.38 7.30 3k4lB1 PHE 575 HZ -0.16 0.04 -0.08 -0.04 7.32 7.07 3k4lB1 LYS 576 H 0.12 0.55 0.30 -0.55 8.42 8.83 3k4lB1 LYS 576 HA 0.12 0.08 0.37 -0.75 4.32 4.15 3k4lB1 LYS 576 HB2 0.10 0.01 0.17 -0.04 1.87 2.11 3k4lB1 LYS 576 HB3 0.17 -0.03 0.22 -0.04 1.79 2.12 3k4lB1 LYS 576 HG2 0.41 0.04 -0.18 -0.04 1.46 1.70 3k4lB1 LYS 576 HG3 0.18 -0.02 0.10 -0.04 1.46 1.67 3k4lB1 LYS 576 HD2 0.09 -0.05 0.04 -0.04 1.69 1.74 3k4lB1 LYS 576 HD3 0.20 -0.01 0.03 -0.04 1.68 1.86 3k4lB1 LYS 576 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.93 3k4lB1 LYS 576 HE3 0.12 0.04 0.02 -0.04 2.99 3.13 3k4lB1 ASN 577 H 0.18 -0.05 -0.12 -0.55 8.53 8.00 3k4lB1 ASN 577 HA 0.30 0.26 0.80 -0.75 4.76 5.37 3k4lB1 ASN 577 HB2 0.16 0.23 0.39 -0.04 2.88 3.62 3k4lB1 ASN 577 HB3 0.33 0.02 -0.00 -0.04 2.79 3.10 3k4lB1 ASN 577 HD21 0.31 0.36 0.14 -0.04 7.03 7.81 3k4lB1 ASN 577 HD22 0.34 0.34 0.05 -0.04 7.74 8.44 3k4lB1 LEU 578 H -0.20 0.25 -0.12 -0.55 8.37 7.75 3k4lB1 LEU 578 HA 0.03 0.32 1.03 -0.75 4.35 4.98 3k4lB1 LEU 578 HB2 -0.11 -0.07 -0.10 -0.04 1.64 1.32 3k4lB1 LEU 578 HB3 -0.20 -0.01 0.05 -0.04 1.64 1.43 3k4lB1 LEU 578 HG -0.28 0.00 -0.31 -0.04 1.64 1.01 3k4lB1 LEU 578 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.71 3k4lB1 LEU 578 HD23 -0.53 -0.00 -0.13 -0.04 0.89 0.19 3k4lB1 PHE 579 H 0.11 0.61 0.38 -0.55 8.34 8.89 3k4lB1 PHE 579 HA -0.10 0.30 1.08 -0.75 4.62 5.15 3k4lB1 PHE 579 HB2 -0.14 -0.09 0.04 -0.04 3.15 2.92 3k4lB1 PHE 579 HB3 -0.01 0.08 0.00 -0.04 3.06 3.10 3k4lB1 PHE 579 HD2 -0.04 0.14 -0.27 -0.04 7.28 7.06 3k4lB1 PHE 579 HE2 -0.09 -0.01 -0.12 -0.04 7.38 7.12 3k4lB1 PHE 579 HZ 0.53 0.09 -0.08 -0.04 7.32 7.81 3k4lB1 LEU 580 H -0.02 0.60 0.31 -0.55 8.37 8.72 3k4lB1 LEU 580 HA -0.17 0.14 1.04 -0.75 4.35 4.61 3k4lB1 LEU 580 HB2 -0.18 0.01 -0.00 -0.04 1.64 1.43 3k4lB1 LEU 580 HB3 -0.55 -0.04 0.02 -0.04 1.64 1.02 3k4lB1 LEU 580 HG -0.24 0.02 -0.17 -0.04 1.64 1.21 3k4lB1 LEU 580 HD13 -0.43 0.02 -0.16 -0.04 0.93 0.32 3k4lB1 LEU 580 HD23 -0.33 0.02 -0.23 -0.04 0.89 0.31 3k4lB1 GLY 581 H -0.07 0.63 0.30 -0.55 8.43 8.75 3k4lB1 GLY 581 HA2 0.15 0.22 0.83 -0.51 4.01 4.70 3k4lB1 GLY 581 HA3 0.19 -0.01 0.25 -0.51 4.01 3.94 3k4lB1 GLY 582 H 0.10 0.30 0.13 -0.55 8.43 8.42 3k4lB1 GLY 582 HA2 0.06 0.01 0.28 -0.51 4.01 3.85 3k4lB1 GLY 582 HA3 0.12 0.10 0.85 -0.51 4.01 4.56 3k4lB1 CYS 583 H 0.05 0.13 0.16 -0.55 8.50 8.29 3k4lB1 CYS 583 HA -0.01 0.12 0.50 -0.75 4.58 4.43 3k4lB1 CYS 583 HB2 0.08 0.10 0.11 -0.04 2.97 3.21 3k4lB1 CYS 583 HB3 0.08 0.16 0.06 -0.04 2.97 3.22 3k4lB1 GLY 584 H -0.05 -0.01 -0.28 -0.55 8.43 7.55 3k4lB1 GLY 584 HA2 -0.18 -0.06 0.45 -0.51 4.01 3.72 3k4lB1 GLY 584 HA3 -0.79 0.09 0.13 -0.51 4.01 2.93 3k4lB1 ASN 585 H -0.04 0.30 -0.54 -0.55 8.53 7.71 3k4lB1 ASN 585 HA 0.06 0.29 0.35 -0.75 4.76 4.71 3k4lB1 ASN 585 HB2 0.06 0.10 0.04 -0.04 2.88 3.04 3k4lB1 ASN 585 HB3 0.05 -0.03 -0.04 -0.04 2.79 2.74 3k4lB1 ASN 585 HD21 0.11 0.56 0.00 -0.04 7.03 7.66 3k4lB1 ASN 585 HD22 0.08 -0.10 0.03 -0.04 7.74 7.71 3k4lB1 ILE 586 H 0.00 0.35 -0.23 -0.55 8.25 7.83 3k4lB1 ILE 586 HA 0.05 0.10 0.39 -0.75 4.18 3.97 3k4lB1 ILE 586 HB 0.01 0.07 0.24 -0.04 1.89 2.17 3k4lB1 ILE 586 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 3k4lB1 ILE 586 HG13 -0.05 -0.09 0.08 -0.04 1.21 1.12 3k4lB1 ILE 586 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.84 3k4lB1 ILE 586 HD13 -0.30 -0.01 0.02 -0.04 0.88 0.55 3k4lB1 PRO 587 HA 0.10 0.21 0.80 -0.51 4.44 5.04 3k4lB1 PRO 587 HB2 0.03 0.02 0.11 -0.04 2.28 2.40 3k4lB1 PRO 587 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 3k4lB1 PRO 587 HG2 0.06 -0.06 -0.03 -0.04 2.03 1.95 3k4lB1 PRO 587 HG3 0.02 0.14 0.12 -0.04 2.03 2.27 3k4lB1 PRO 587 HD2 0.09 -0.02 0.23 -0.04 3.68 3.94 3k4lB1 PRO 587 HD3 0.06 0.20 0.35 -0.04 3.65 4.21 3k4lB1 THR 588 H 0.17 -0.00 -0.12 -0.55 8.28 7.78 3k4lB1 THR 588 HA 0.10 0.15 0.67 -0.75 4.39 4.56 3k4lB1 THR 588 HB 0.07 0.05 -0.10 -0.04 4.32 4.29 3k4lB1 THR 588 HG23 0.06 -0.02 -0.35 -0.04 1.22 0.87 3k4lB1 ALA 589 H 0.07 0.11 0.10 -0.55 8.40 8.13 3k4lB1 ALA 589 HA -0.01 0.24 0.80 -0.75 4.34 4.61 3k4lB1 ALA 589 HB3 0.06 -0.04 -0.15 -0.04 1.41 1.23 3k4lB1 TYR 590 H -0.46 0.29 0.12 -0.55 8.29 7.69 3k4lB1 TYR 590 HA -0.45 0.12 0.90 -0.75 4.56 4.38 3k4lB1 TYR 590 HB2 -1.18 -0.11 -0.08 -0.04 3.06 1.65 3k4lB1 TYR 590 HB3 -0.55 0.22 -0.20 -0.04 2.98 2.40 3k4lB1 TYR 590 HD2 -0.03 0.17 -0.29 -0.04 7.15 6.95 3k4lB1 TYR 590 HE2 0.09 0.04 -0.02 -0.04 6.85 6.92 3k4lB1 GLY 591 H -0.33 0.01 0.07 -0.55 8.43 7.64 3k4lB1 GLY 591 HA2 0.15 0.36 0.63 -0.51 4.01 4.63 3k4lB1 GLY 591 HA3 0.29 0.01 0.14 -0.51 4.01 3.94 3k4lB1 ALA 592 H -0.34 -0.08 0.01 -0.55 8.40 7.45 3k4lB1 ALA 592 HA -0.45 0.07 0.42 -0.75 4.34 3.62 3k4lB1 ALA 592 HB3 -0.23 -0.00 -0.05 -0.04 1.41 1.08 3k4lB1 ASN 593 H -0.44 0.09 0.09 -0.55 8.53 7.73 3k4lB1 ASN 593 HA -0.60 0.15 0.22 -0.75 4.76 3.78 3k4lB1 ASN 593 HB2 -0.09 0.06 0.08 -0.04 2.88 2.88 3k4lB1 ASN 593 HB3 -0.16 -0.01 0.10 -0.04 2.79 2.68 3k4lB1 ASN 593 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 3k4lB1 ASN 593 HD22 0.10 0.00 0.02 -0.04 7.74 7.82 3k4lB1 PRO 594 HA -0.09 0.13 0.30 -0.51 4.44 4.28 3k4lB1 PRO 594 HB2 -0.12 -0.11 -0.02 -0.04 2.28 1.99 3k4lB1 PRO 594 HB3 -0.30 0.16 0.05 -0.04 2.02 1.89 3k4lB1 PRO 594 HG2 -0.01 -0.08 0.08 -0.04 2.03 1.98 3k4lB1 PRO 594 HG3 0.16 0.15 0.05 -0.04 2.03 2.36 3k4lB1 PRO 594 HD2 -0.84 0.07 0.22 -0.04 3.68 3.09 3k4lB1 PRO 594 HD3 -0.33 0.33 0.18 -0.04 3.65 3.79 3k4lB1 THR 595 H 0.01 0.22 -0.11 -0.55 8.28 7.86 3k4lB1 THR 595 HA 0.02 -0.04 0.25 -0.75 4.39 3.86 3k4lB1 THR 595 HB 0.17 0.11 0.04 -0.04 4.32 4.61 3k4lB1 THR 595 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 3k4lB1 LEU 596 H 0.08 0.26 -0.19 -0.55 8.37 7.98 3k4lB1 LEU 596 HA 0.31 0.06 0.29 -0.75 4.35 4.24 3k4lB1 LEU 596 HB2 0.14 -0.00 -0.03 -0.04 1.64 1.71 3k4lB1 LEU 596 HB3 0.05 0.15 -0.10 -0.04 1.64 1.69 3k4lB1 LEU 596 HG 0.34 -0.07 -0.19 -0.04 1.64 1.68 3k4lB1 LEU 596 HD13 0.30 -0.00 -0.18 -0.04 0.93 1.01 3k4lB1 LEU 596 HD23 -0.04 0.07 -0.29 -0.04 0.89 0.59 3k4lB1 THR 597 H -0.16 0.24 -0.29 -0.55 8.28 7.52 3k4lB1 THR 597 HA -0.02 0.05 0.44 -0.75 4.39 4.12 3k4lB1 THR 597 HB -0.65 0.12 0.10 -0.04 4.32 3.85 3k4lB1 THR 597 HG23 -0.38 0.00 -0.09 -0.04 1.22 0.72 3k4lB1 ALA 598 H -0.10 0.55 -0.05 -0.55 8.40 8.26 3k4lB1 ALA 598 HA -0.02 0.07 0.45 -0.75 4.34 4.08 3k4lB1 ALA 598 HB3 -0.00 -0.03 -0.07 -0.04 1.41 1.27 3k4lB1 MET 599 H 0.03 0.58 -0.27 -0.55 8.47 8.26 3k4lB1 MET 599 HA -0.06 -0.04 0.42 -0.75 4.52 4.09 3k4lB1 MET 599 HB2 -0.02 -0.06 0.01 -0.04 2.15 2.04 3k4lB1 MET 599 HB3 0.04 0.17 0.11 -0.04 2.03 2.31 3k4lB1 MET 599 HG2 -0.10 0.01 -0.24 -0.04 2.63 2.25 3k4lB1 MET 599 HG3 -0.11 -0.04 -0.00 -0.04 2.56 2.36 3k4lB1 MET 599 HE3 -0.98 -0.02 -0.12 -0.04 2.10 0.95 3k4lB1 SER 600 H -0.04 0.53 -0.14 -0.55 8.46 8.27 3k4lB1 SER 600 HA -0.18 0.05 0.40 -0.75 4.49 4.00 3k4lB1 SER 600 HB2 -0.10 0.11 0.15 -0.04 3.95 4.06 3k4lB1 SER 600 HB3 -0.34 -0.07 -0.06 -0.04 3.93 3.41 3k4lB1 LEU 601 H -0.10 0.54 -0.13 -0.55 8.37 8.12 3k4lB1 LEU 601 HA -0.26 0.05 0.50 -0.75 4.35 3.88 3k4lB1 LEU 601 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 3k4lB1 LEU 601 HB3 -0.07 -0.00 0.01 -0.04 1.64 1.54 3k4lB1 LEU 601 HG 0.06 0.12 0.03 -0.04 1.64 1.81 3k4lB1 LEU 601 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3k4lB1 LEU 601 HD23 -0.17 -0.00 -0.04 -0.04 0.89 0.64 3k4lB1 ALA 602 H -0.12 0.46 -0.22 -0.55 8.40 7.97 3k4lB1 ALA 602 HA -0.23 0.02 0.38 -0.75 4.34 3.76 3k4lB1 ALA 602 HB3 -0.27 0.00 0.06 -0.04 1.41 1.16 3k4lB1 ILE 603 H -0.21 0.50 -0.19 -0.55 8.25 7.79 3k4lB1 ILE 603 HA -0.21 0.03 0.49 -0.75 4.18 3.74 3k4lB1 ILE 603 HB -0.21 0.14 0.17 -0.04 1.89 1.95 3k4lB1 ILE 603 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 3k4lB1 ILE 603 HG13 -0.16 0.11 0.02 -0.04 1.21 1.15 3k4lB1 ILE 603 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3k4lB1 ILE 603 HD13 -0.35 -0.02 -0.08 -0.04 0.88 0.39 3k4lB1 LYS 604 H -0.22 0.41 -0.21 -0.55 8.42 7.84 3k4lB1 LYS 604 HA -0.14 0.00 0.38 -0.75 4.32 3.81 3k4lB1 LYS 604 HB2 -0.27 -0.02 0.13 -0.04 1.87 1.66 3k4lB1 LYS 604 HB3 -0.21 0.17 0.19 -0.04 1.79 1.90 3k4lB1 LYS 604 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.24 3k4lB1 LYS 604 HG3 -0.14 -0.07 0.05 -0.04 1.46 1.25 3k4lB1 LYS 604 HD2 -0.33 -0.08 0.01 -0.04 1.69 1.24 3k4lB1 LYS 604 HD3 -0.22 0.24 0.09 -0.04 1.68 1.75 3k4lB1 LYS 604 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.81 3k4lB1 LYS 604 HE3 -0.07 -0.04 -0.08 -0.04 2.99 2.76 3k4lB1 SER 605 H -0.17 0.48 -0.14 -0.55 8.46 8.09 3k4lB1 SER 605 HA -0.01 0.08 0.42 -0.75 4.49 4.23 3k4lB1 SER 605 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 3k4lB1 SER 605 HB3 -0.24 0.04 0.11 -0.04 3.93 3.79 3k4lB1 CYS 606 H -0.33 0.57 -0.26 -0.55 8.50 7.94 3k4lB1 CYS 606 HA -0.22 -0.03 0.41 -0.75 4.58 3.98 3k4lB1 CYS 606 HB2 -0.24 0.16 0.15 -0.04 2.97 3.00 3k4lB1 CYS 606 HB3 -0.18 -0.04 -0.05 -0.04 2.97 2.66 3k4lB1 GLU 607 H -0.10 0.48 -0.24 -0.55 8.60 8.18 3k4lB1 GLU 607 HA -0.04 0.03 0.52 -0.75 4.29 4.04 3k4lB1 GLU 607 HB2 -0.04 0.14 0.18 -0.04 2.09 2.32 3k4lB1 GLU 607 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 3k4lB1 GLU 607 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 3k4lB1 GLU 607 HG3 -0.08 0.10 0.04 -0.04 2.34 2.36 3k4lB1 TYR 608 H 0.10 0.45 -0.12 -0.55 8.29 8.17 3k4lB1 TYR 608 HA 0.01 -0.01 0.41 -0.75 4.56 4.21 3k4lB1 TYR 608 HB2 0.03 -0.07 0.13 -0.04 3.06 3.11 3k4lB1 TYR 608 HB3 0.03 0.25 0.19 -0.04 2.98 3.41 3k4lB1 TYR 608 HD2 0.18 0.01 -0.14 -0.04 7.15 7.16 3k4lB1 TYR 608 HE2 0.30 0.03 -0.03 -0.04 6.85 7.10 3k4lB1 ILE 609 H 0.00 0.44 -0.17 -0.55 8.25 7.97 3k4lB1 ILE 609 HA 0.25 0.02 0.33 -0.75 4.18 4.02 3k4lB1 ILE 609 HB -0.23 0.06 0.11 -0.04 1.89 1.78 3k4lB1 ILE 609 HG12 -0.79 -0.02 -0.08 -0.04 1.49 0.56 3k4lB1 ILE 609 HG13 -0.49 0.11 -0.02 -0.04 1.21 0.78 3k4lB1 ILE 609 HG23 -0.38 -0.01 -0.16 -0.04 0.93 0.34 3k4lB1 ILE 609 HD13 -0.52 -0.04 -0.18 -0.04 0.88 0.11 3k4lB1 LYS 610 H -0.06 0.62 -0.05 -0.55 8.42 8.37 3k4lB1 LYS 610 HA 0.18 0.04 0.44 -0.75 4.32 4.23 3k4lB1 LYS 610 HB2 -0.00 0.11 0.15 -0.04 1.87 2.10 3k4lB1 LYS 610 HB3 0.06 -0.06 0.01 -0.04 1.79 1.77 3k4lB1 LYS 610 HG2 0.17 -0.02 0.04 -0.04 1.46 1.61 3k4lB1 LYS 610 HG3 -0.04 0.07 0.03 -0.04 1.46 1.47 3k4lB1 LYS 610 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 3k4lB1 LYS 610 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 3k4lB1 LYS 610 HE2 -0.05 -0.04 -0.20 -0.04 2.99 2.66 3k4lB1 LYS 610 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.83 3k4lB1 GLN 611 H -0.07 0.38 -0.48 -0.55 8.47 7.76 3k4lB1 GLN 611 HA -0.04 0.05 0.59 -0.75 4.36 4.20 3k4lB1 GLN 611 HB2 -0.17 0.09 0.11 -0.04 2.15 2.15 3k4lB1 GLN 611 HB3 -0.11 -0.12 0.10 -0.04 2.02 1.85 3k4lB1 GLN 611 HG2 -0.04 -0.09 -0.00 -0.04 2.40 2.24 3k4lB1 GLN 611 HG3 -0.03 0.07 -0.05 -0.04 2.39 2.33 3k4lB1 GLN 611 HE21 -0.02 -0.10 -0.07 -0.04 6.97 6.73 3k4lB1 GLN 611 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 3k4lB1 ASN 612 H -0.08 0.42 -0.23 -0.55 8.53 8.10 3k4lB1 ASN 612 HA -0.27 0.11 0.91 -0.75 4.76 4.76 3k4lB1 ASN 612 HB2 -0.49 0.13 0.06 -0.04 2.88 2.55 3k4lB1 ASN 612 HB3 -0.61 -0.08 0.11 -0.04 2.79 2.16 3k4lB1 ASN 612 HD21 -0.58 -0.13 -0.07 -0.04 7.03 6.20 3k4lB1 ASN 612 HD22 -1.04 0.57 0.06 -0.04 7.74 7.29 3k4lB1 PHE 613 H 0.13 0.47 0.10 -0.55 8.34 8.49 3k4lB1 PHE 613 HA 0.08 0.07 0.82 -0.75 4.62 4.84 3k4lB1 PHE 613 HB2 0.09 0.05 -0.03 -0.04 3.15 3.22 3k4lB1 PHE 613 HB3 0.16 -0.04 -0.03 -0.04 3.06 3.11 3k4lB1 PHE 613 HD2 0.05 0.01 -0.00 -0.04 7.28 7.30 3k4lB1 PHE 613 HE2 0.28 -0.03 -0.03 -0.04 7.38 7.56 3k4lB1 PHE 613 HZ 0.28 0.13 -0.03 -0.04 7.32 7.66 3k4lB1 THR 614 H 0.20 0.13 0.11 -0.55 8.28 8.17 3k4lB1 THR 614 HA 0.02 0.24 0.78 -0.75 4.39 4.67 3k4lB1 THR 614 HB 0.04 -0.09 0.10 -0.04 4.32 4.33 3k4lB1 THR 614 HG23 -0.03 0.08 -0.10 -0.04 1.22 1.13 3k4lB1 PRO 615 HA -0.24 -0.08 0.55 -0.51 4.44 4.16 3k4lB1 PRO 615 HB2 -0.27 0.17 -0.11 -0.04 2.28 2.02 3k4lB1 PRO 615 HB3 -0.71 -0.06 -0.26 -0.04 2.02 0.95 3k4lB1 PRO 615 HG2 -0.33 0.05 0.03 -0.04 2.03 1.74 3k4lB1 PRO 615 HG3 -1.12 0.06 -0.10 -0.04 2.03 0.83 3k4lB1 PRO 615 HD2 -0.19 0.03 0.21 -0.04 3.68 3.69 3k4lB1 PRO 615 HD3 -0.34 0.28 0.21 -0.04 3.65 3.76 3k4lB1 SER 616 H -0.05 -0.04 0.20 -0.55 8.46 8.01 3k4lB1 SER 616 HA -0.02 0.09 0.54 -0.75 4.49 4.36 3k4lB1 SER 616 HB2 -0.03 0.10 0.06 -0.04 3.95 4.04 3k4lB1 SER 616 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.95 3k4lB1 PRO 617 HA 0.03 0.02 0.54 -0.51 4.44 4.52 3k4lB1 PRO 617 HB2 0.04 0.05 -0.02 -0.04 2.28 2.30 3k4lB1 PRO 617 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 3k4lB1 PRO 617 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3k4lB1 PRO 617 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 3k4lB1 PRO 617 HD2 -0.00 0.04 0.24 -0.04 3.68 3.91 3k4lB1 PRO 617 HD3 -0.00 0.16 0.18 -0.04 3.65 3.94 3k4lB1 PHE 618 H 0.16 0.10 0.10 -0.55 8.34 8.15 3k4lB1 PHE 618 HA -0.01 0.21 0.60 -0.75 4.62 4.66 3k4lB1 PHE 618 HB2 -0.02 0.14 0.07 -0.04 3.15 3.30 3k4lB1 PHE 618 HB3 -0.01 -0.05 0.10 -0.04 3.06 3.06 3k4lB1 PHE 618 HD2 -0.00 0.08 0.03 -0.04 7.28 7.34 3k4lB1 PHE 618 HE2 0.01 -0.02 -0.15 -0.04 7.38 7.18 3k4lB1 PHE 618 HZ 0.01 0.00 0.01 -0.04 7.32 7.30