============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. HIS 2 0.900 -89.474 -20.158 71.503 -99.200 -91.000 PHE 6 1.000 -78.622 -27.146 77.070 -99.200 -91.000 TYR 8 0.840 -70.760 -21.586 70.666 -99.200 -91.000 PHE 20 1.000 -75.680 -29.576 76.421 -99.200 -91.000 TYR 29 0.840 -62.054 -39.679 79.073 -99.200 -91.000 TYR 31 0.840 -65.113 -33.618 87.325 -99.200 -91.000 HIS 32 0.900 -59.993 -40.083 83.371 -99.200 -91.000 PHE 38 1.000 -72.090 -37.593 96.893 -99.200 -91.000 TYR 42 0.840 -79.285 -37.747 95.219 -99.200 -91.000 HIS 43 0.900 -79.396 -41.159 91.415 -99.200 -91.000 PHE 47 1.000 -77.100 -34.113 100.715 -99.200 -91.000 TRP 74 1.040 -65.233 -54.637 97.262 -99.200 -91.000 TRP6 74 1.020 -63.360 -55.157 98.590 -99.200 -91.000 TRP 91 1.040 -65.933 -36.512 71.142 -99.200 -91.000 TRP6 91 1.020 -64.813 -34.854 69.878 -99.200 -91.000 TYR 101 0.840 -47.250 -31.615 76.294 -99.200 -91.000 TYR 111 0.840 -51.918 -34.758 76.606 -99.200 -91.000 TYR 112 0.840 -51.055 -35.510 85.538 -99.200 -91.000 TYR 118 0.840 -50.870 -21.705 87.463 -99.200 -91.000 TYR 129 0.840 -59.545 -40.088 64.834 -99.200 -91.000 PHE 142 1.000 -58.755 -26.654 79.284 -99.200 -91.000 PHE 168 1.000 -61.741 -15.484 98.840 -99.200 -91.000 TYR 173 0.840 -54.401 -17.848 90.108 -99.200 -91.000 TYR 177 0.840 -56.339 -23.424 85.993 -99.200 -91.000 PHE 182 1.000 -53.401 -28.283 81.081 -99.200 -91.000 PHE 192 1.000 -52.928 -34.401 65.811 -99.200 -91.000 HIS 196 0.900 -53.653 -34.923 61.519 -99.200 -91.000 HIS 208 0.900 -68.748 -29.823 86.999 -99.200 -91.000 TRP 226 1.040 -51.919 -21.154 72.604 -99.200 -91.000 TRP6 226 1.020 -53.697 -20.429 73.982 -99.200 -91.000 PHE 229 1.000 -55.918 -24.029 65.023 -99.200 -91.000 TYR 230 0.840 -56.407 -23.784 70.171 -99.200 -91.000 TYR 235 0.840 -63.009 -21.098 73.334 -99.200 -91.000 PHE 238 1.000 -71.443 -28.538 80.064 -99.200 -91.000 TYR 244 0.840 -63.295 -13.382 76.768 -99.200 -91.000 TYR 255 0.840 -78.450 -28.750 86.993 -99.200 -91.000 PHE 261 1.000 -74.155 -21.381 85.886 -99.200 -91.000 HIS 277 0.900 -73.331 -17.217 93.404 -99.200 -91.000 HIS 281 0.900 -73.044 -12.871 85.316 -99.200 -91.000 PHE 291 1.000 -87.924 -30.372 93.147 -99.200 -91.000 HIS 294 0.900 -79.330 -28.251 99.863 -99.200 -91.000 TYR 295 0.840 -84.907 -26.036 94.278 -99.200 -91.000 TRP 300 1.040 -80.560 -31.419 103.839 -99.200 -91.000 TRP6 300 1.020 -78.544 -31.407 105.086 -99.200 -91.000 PHE 305 1.000 -77.435 -21.202 96.866 -99.200 -91.000 TRP 313 1.040 -69.738 -26.585 97.625 -99.200 -91.000 TRP6 313 1.020 -67.880 -26.550 96.144 -99.200 -91.000 HIS 316 0.900 -69.758 -27.566 91.160 -99.200 -91.000 PHE 319 1.000 -74.617 -37.814 90.876 -99.200 -91.000 PHE 320 1.000 -77.416 -34.627 91.515 -99.200 -91.000 TYR 321 0.840 -73.666 -28.972 86.253 -99.200 -91.000 PHE 333 1.000 -93.272 -30.468 76.274 -99.200 -91.000 TYR 334 0.840 -82.837 -28.060 72.827 -99.200 -91.000 TRP 357 1.040 -96.850 -33.973 94.802 -99.200 -91.000 TRP6 357 1.020 -97.976 -34.720 92.861 -99.200 -91.000 HIS 368 0.900 -87.457 -19.770 88.602 -99.200 -91.000 PHE 373 1.000 -90.038 -24.943 78.202 -99.200 -91.000 TYR 391 0.840 -94.707 -25.329 76.813 -99.200 -91.000 PHE 401 1.000 -97.408 -35.793 83.796 -99.200 -91.000 TYR 407 0.840 -104.810 -20.351 78.333 -99.200 -91.000 HIS 416 0.900 -102.022 -46.350 84.868 -99.200 -91.000 PHE 419 1.000 -104.082 -32.894 84.804 -99.200 -91.000 TYR 432 0.840 -108.514 -39.718 74.396 -99.200 -91.000 TYR 438 0.840 -107.641 -31.411 72.750 -99.200 -91.000 TRP 462 1.040 -122.994 -39.526 102.566 -99.200 -91.000 TRP6 462 1.020 -121.163 -41.022 102.508 -99.200 -91.000 PHE 465 1.000 -115.257 -40.763 102.716 -99.200 -91.000 HIS 471 0.900 -113.648 -40.051 86.775 -99.200 -91.000 TYR 487 0.840 -113.989 -38.535 75.978 -99.200 -91.000 HIS 504 0.900 -127.550 -31.181 74.154 -99.200 -91.000 TRP 507 1.040 -114.335 -29.699 74.091 -99.200 -91.000 TRP6 507 1.020 -112.283 -28.619 74.552 -99.200 -91.000 PHE 509 1.000 -111.361 -32.473 70.319 -99.200 -91.000 HIS 520 0.900 -123.518 -25.738 68.253 -99.200 -91.000 PHE 527 1.000 -115.532 -23.624 65.407 -99.200 -91.000 PHE 545 1.000 -112.936 -19.632 65.897 -99.200 -91.000 PHE 547 1.000 -105.978 -21.938 65.397 -99.200 -91.000 PHE 551 1.000 -101.236 -23.043 63.867 -99.200 -91.000 TYR 557 0.840 -114.587 -18.875 55.541 -99.200 -91.000 PHE 559 1.000 -111.666 -13.507 66.310 -99.200 -91.000 PHE 567 1.000 -102.861 -18.398 67.648 -99.200 -91.000 TYR 580 0.840 -96.674 -14.401 66.750 -99.200 -91.000 PHE 592 1.000 -98.998 -18.147 65.244 -99.200 -91.000 HIS 594 0.900 -91.678 -24.756 58.792 -99.200 -91.000 HIS 606 0.900 -112.424 -2.927 63.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qubK1 SER -1 HA -0.24 -0.22 0.24 -0.75 4.49 3.52 2qubK1 SER -1 HB2 -0.06 0.01 0.04 -0.04 3.95 3.90 2qubK1 SER -1 HB3 -0.10 -0.02 0.05 -0.04 3.93 3.82 2qubK1 HIS 0 H -0.16 0.02 0.08 -0.55 8.41 7.80 2qubK1 HIS 0 HA -0.04 0.07 0.60 -0.75 4.63 4.51 2qubK1 HIS 0 HB2 -0.02 0.14 0.09 -0.04 3.26 3.43 2qubK1 HIS 0 HB3 -0.09 0.09 -0.24 -0.04 3.20 2.92 2qubK1 HIS 0 HD2 0.05 -0.03 0.00 -0.04 6.97 6.96 2qubK1 HIS 0 HE1 0.05 -0.04 -0.05 -0.04 7.75 7.67 2qubK1 MET 1 H 0.03 0.12 0.18 -0.55 8.47 8.25 2qubK1 MET 1 HA 0.04 0.15 0.90 -0.75 4.52 4.86 2qubK1 MET 1 HB2 0.01 0.02 0.05 -0.04 2.15 2.20 2qubK1 MET 1 HB3 0.04 -0.03 0.10 -0.04 2.03 2.09 2qubK1 MET 1 HG2 0.01 0.06 -0.32 -0.04 2.63 2.34 2qubK1 MET 1 HG3 0.01 0.04 -0.06 -0.04 2.56 2.51 2qubK1 MET 1 HE3 0.04 -0.03 0.02 -0.04 2.10 2.10 2qubK1 GLY 2 H -0.13 0.28 0.02 -0.55 8.43 8.06 2qubK1 GLY 2 HA2 -0.74 0.14 0.28 -0.51 4.01 3.18 2qubK1 GLY 2 HA3 -0.34 0.13 0.61 -0.51 4.01 3.89 2qubK1 ILE 3 H -0.91 0.19 -0.06 -0.55 8.25 6.91 2qubK1 ILE 3 HA -0.27 -0.05 -0.40 -0.75 4.18 2.70 2qubK1 ILE 3 HB -0.51 -0.01 -0.05 -0.04 1.89 1.28 2qubK1 ILE 3 HG12 -0.40 -0.04 -0.15 -0.04 1.49 0.87 2qubK1 ILE 3 HG13 -0.19 0.07 0.09 -0.04 1.21 1.14 2qubK1 ILE 3 HG23 -1.22 -0.00 -0.07 -0.04 0.93 -0.40 2qubK1 ILE 3 HD13 -0.20 -0.02 -0.02 -0.04 0.88 0.61 2qubK1 PHE 4 H -0.16 0.02 -0.42 -0.55 8.34 7.23 2qubK1 PHE 4 HA 0.02 0.23 0.61 -0.75 4.62 4.72 2qubK1 PHE 4 HB2 -0.05 -0.01 -0.08 -0.04 3.15 2.97 2qubK1 PHE 4 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 2qubK1 PHE 4 HD2 -0.40 0.08 -0.15 -0.04 7.28 6.78 2qubK1 PHE 4 HE2 -0.27 0.02 -0.06 -0.04 7.38 7.02 2qubK1 PHE 4 HZ -0.13 -0.03 -0.04 -0.04 7.32 7.07 2qubK1 SER 5 H 0.07 0.36 -0.62 -0.55 8.46 7.73 2qubK1 SER 5 HA 0.17 -0.03 0.30 -0.75 4.49 4.18 2qubK1 SER 5 HB2 0.05 0.12 -0.20 -0.04 3.95 3.88 2qubK1 SER 5 HB3 0.05 -0.05 -0.07 -0.04 3.93 3.82 2qubK1 TYR 6 H 0.20 0.15 0.08 -0.55 8.29 8.17 2qubK1 TYR 6 HA 0.07 0.17 0.87 -0.75 4.56 4.92 2qubK1 TYR 6 HB2 0.10 0.13 -0.15 -0.04 3.06 3.11 2qubK1 TYR 6 HB3 0.08 -0.10 0.08 -0.04 2.98 3.00 2qubK1 TYR 6 HD2 0.07 -0.03 -0.06 -0.04 7.15 7.08 2qubK1 TYR 6 HE2 0.07 0.04 -0.04 -0.04 6.85 6.88 2qubK1 LYS 7 H -0.32 0.19 0.09 -0.55 8.42 7.82 2qubK1 LYS 7 HA -0.20 0.07 0.34 -0.75 4.32 3.78 2qubK1 LYS 7 HB2 -0.28 0.03 -0.10 -0.04 1.87 1.48 2qubK1 LYS 7 HB3 -0.17 -0.09 0.22 -0.04 1.79 1.71 2qubK1 LYS 7 HG2 -0.38 0.13 0.11 -0.04 1.46 1.28 2qubK1 LYS 7 HG3 -1.49 -0.03 -0.04 -0.04 1.46 -0.14 2qubK1 LYS 7 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.48 2qubK1 LYS 7 HD3 -0.11 -0.07 0.03 -0.04 1.68 1.49 2qubK1 LYS 7 HE2 -0.07 0.09 0.01 -0.04 2.99 2.98 2qubK1 LYS 7 HE3 -0.06 0.06 0.08 -0.04 2.99 3.03 2qubK1 ASP 8 H -0.06 0.11 0.18 -0.55 8.40 8.08 2qubK1 ASP 8 HA -0.01 0.25 0.89 -0.75 4.63 5.01 2qubK1 ASP 8 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.81 2qubK1 ASP 8 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 2qubK1 LEU 9 H 0.04 0.46 -0.01 -0.55 8.37 8.32 2qubK1 LEU 9 HA 0.06 -0.01 0.53 -0.75 4.35 4.17 2qubK1 LEU 9 HB2 0.14 0.05 0.09 -0.04 1.64 1.88 2qubK1 LEU 9 HB3 0.10 -0.11 0.04 -0.04 1.64 1.64 2qubK1 LEU 9 HG 0.18 0.06 0.04 -0.04 1.64 1.88 2qubK1 LEU 9 HD13 0.23 -0.00 -0.10 -0.04 0.93 1.01 2qubK1 LEU 9 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.93 2qubK1 ASP 10 H 0.05 0.04 0.19 -0.55 8.40 8.13 2qubK1 ASP 10 HA 0.05 0.26 0.72 -0.75 4.63 4.90 2qubK1 ASP 10 HB2 0.04 -0.09 0.19 -0.04 2.71 2.81 2qubK1 ASP 10 HB3 0.03 0.12 0.14 -0.04 2.70 2.96 2qubK1 GLU 11 H 0.06 0.17 0.16 -0.55 8.60 8.44 2qubK1 GLU 11 HA 0.11 0.19 0.24 -0.75 4.29 4.08 2qubK1 GLU 11 HB2 0.09 0.11 0.14 -0.04 2.09 2.39 2qubK1 GLU 11 HB3 0.08 -0.09 0.13 -0.04 1.99 2.08 2qubK1 GLU 11 HG2 0.15 -0.06 -0.26 -0.04 2.34 2.13 2qubK1 GLU 11 HG3 0.23 0.10 -0.03 -0.04 2.34 2.59 2qubK1 ASN 12 H 0.06 0.09 -0.06 -0.55 8.53 8.07 2qubK1 ASN 12 HA 0.04 0.11 0.43 -0.75 4.76 4.58 2qubK1 ASN 12 HB2 0.04 -0.04 0.07 -0.04 2.88 2.91 2qubK1 ASN 12 HB3 0.03 0.06 -0.03 -0.04 2.79 2.81 2qubK1 ASN 12 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 2qubK1 ASN 12 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2qubK1 ALA 13 H 0.06 0.07 -0.33 -0.55 8.40 7.65 2qubK1 ALA 13 HA 0.05 0.07 0.49 -0.75 4.34 4.20 2qubK1 ALA 13 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 2qubK1 SER 14 H 0.11 0.54 -0.12 -0.55 8.46 8.44 2qubK1 SER 14 HA 0.15 0.03 0.47 -0.75 4.49 4.40 2qubK1 SER 14 HB2 0.15 0.11 0.04 -0.04 3.95 4.22 2qubK1 SER 14 HB3 0.21 0.14 -0.13 -0.04 3.93 4.10 2qubK1 LYS 15 H 0.10 0.51 -0.20 -0.55 8.42 8.28 2qubK1 LYS 15 HA 0.10 0.02 0.41 -0.75 4.32 4.09 2qubK1 LYS 15 HB2 0.01 0.06 0.12 -0.04 1.87 2.01 2qubK1 LYS 15 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.65 2qubK1 LYS 15 HG2 -0.31 -0.06 -0.03 -0.04 1.46 1.02 2qubK1 LYS 15 HG3 0.07 0.24 0.00 -0.04 1.46 1.73 2qubK1 LYS 15 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.46 2qubK1 LYS 15 HD3 -0.05 -0.06 -0.08 -0.04 1.68 1.46 2qubK1 LYS 15 HE2 -0.25 -0.03 -0.03 -0.04 2.99 2.63 2qubK1 LYS 15 HE3 -1.00 0.06 0.03 -0.04 2.99 2.03 2qubK1 ALA 16 H 0.07 0.51 -0.12 -0.55 8.40 8.30 2qubK1 ALA 16 HA 0.07 0.01 0.47 -0.75 4.34 4.14 2qubK1 ALA 16 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2qubK1 LEU 17 H 0.09 0.58 -0.12 -0.55 8.37 8.38 2qubK1 LEU 17 HA 0.06 0.00 0.42 -0.75 4.35 4.07 2qubK1 LEU 17 HB2 0.04 0.02 0.10 -0.04 1.64 1.77 2qubK1 LEU 17 HB3 0.07 0.14 0.17 -0.04 1.64 1.98 2qubK1 LEU 17 HG -0.11 -0.02 -0.31 -0.04 1.64 1.15 2qubK1 LEU 17 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 2qubK1 LEU 17 HD23 -0.31 0.00 -0.06 -0.04 0.89 0.48 2qubK1 PHE 18 H 0.21 0.63 -0.16 -0.55 8.34 8.46 2qubK1 PHE 18 HA -0.05 -0.02 0.34 -0.75 4.62 4.14 2qubK1 PHE 18 HB2 0.01 0.11 0.09 -0.04 3.15 3.32 2qubK1 PHE 18 HB3 0.02 0.11 0.14 -0.04 3.06 3.30 2qubK1 PHE 18 HD2 -0.20 0.06 -0.13 -0.04 7.28 6.97 2qubK1 PHE 18 HE2 -0.33 -0.01 -0.15 -0.04 7.38 6.85 2qubK1 PHE 18 HZ -0.33 -0.05 -0.11 -0.04 7.32 6.78 2qubK1 SER 19 H 0.18 0.57 -0.19 -0.55 8.46 8.48 2qubK1 SER 19 HA -0.02 -0.05 0.37 -0.75 4.49 4.03 2qubK1 SER 19 HB2 0.12 0.07 0.12 -0.04 3.95 4.22 2qubK1 SER 19 HB3 0.08 0.13 0.13 -0.04 3.93 4.22 2qubK1 ASP 20 H 0.07 0.58 -0.15 -0.55 8.40 8.35 2qubK1 ASP 20 HA 0.21 0.03 0.43 -0.75 4.63 4.56 2qubK1 ASP 20 HB2 0.13 0.14 0.15 -0.04 2.71 3.09 2qubK1 ASP 20 HB3 0.25 -0.08 -0.08 -0.04 2.70 2.74 2qubK1 ALA 21 H -0.10 0.73 -0.07 -0.55 8.40 8.41 2qubK1 ALA 21 HA -0.21 -0.03 0.33 -0.75 4.34 3.67 2qubK1 ALA 21 HB3 -0.13 0.04 0.07 -0.04 1.41 1.35 2qubK1 LEU 22 H -0.34 0.74 -0.12 -0.55 8.37 8.11 2qubK1 LEU 22 HA -0.54 -0.06 0.34 -0.75 4.35 3.33 2qubK1 LEU 22 HB2 -0.87 0.04 0.03 -0.04 1.64 0.80 2qubK1 LEU 22 HB3 -0.42 0.14 0.05 -0.04 1.64 1.37 2qubK1 LEU 22 HG -0.30 -0.04 -0.15 -0.04 1.64 1.11 2qubK1 LEU 22 HD13 -0.88 -0.05 -0.12 -0.04 0.93 -0.17 2qubK1 LEU 22 HD23 -0.17 0.03 -0.09 -0.04 0.89 0.63 2qubK1 ALA 23 H -0.16 0.56 -0.28 -0.55 8.40 7.96 2qubK1 ALA 23 HA -0.10 -0.04 0.39 -0.75 4.34 3.83 2qubK1 ALA 23 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2qubK1 ILE 24 H -0.29 0.65 -0.12 -0.55 8.25 7.94 2qubK1 ILE 24 HA -0.20 0.01 0.38 -0.75 4.18 3.62 2qubK1 ILE 24 HB -0.39 -0.09 -0.12 -0.04 1.89 1.25 2qubK1 ILE 24 HG12 -0.40 0.21 0.05 -0.04 1.49 1.30 2qubK1 ILE 24 HG13 -0.29 -0.05 -0.24 -0.04 1.21 0.59 2qubK1 ILE 24 HG23 -1.02 0.05 -0.11 -0.04 0.93 -0.19 2qubK1 ILE 24 HD13 -0.56 -0.02 -0.28 -0.04 0.88 -0.02 2qubK1 SER 25 H -0.17 0.66 -0.21 -0.55 8.46 8.19 2qubK1 SER 25 HA -0.09 -0.01 0.35 -0.75 4.49 3.98 2qubK1 SER 25 HB2 0.05 0.02 0.08 -0.04 3.95 4.06 2qubK1 SER 25 HB3 -0.22 0.13 0.10 -0.04 3.93 3.89 2qubK1 THR 26 H -0.15 0.64 -0.20 -0.55 8.28 8.02 2qubK1 THR 26 HA -0.02 -0.06 0.40 -0.75 4.39 3.96 2qubK1 THR 26 HB -0.07 0.19 0.13 -0.04 4.32 4.53 2qubK1 THR 26 HG23 -0.04 -0.05 -0.11 -0.04 1.22 0.98 2qubK1 TYR 27 H 0.01 0.56 -0.21 -0.55 8.29 8.11 2qubK1 TYR 27 HA -0.17 -0.07 0.32 -0.75 4.56 3.90 2qubK1 TYR 27 HB2 -0.14 0.08 0.09 -0.04 3.06 3.04 2qubK1 TYR 27 HB3 -0.20 0.15 0.07 -0.04 2.98 2.95 2qubK1 TYR 27 HD2 -0.17 0.04 -0.16 -0.04 7.15 6.82 2qubK1 TYR 27 HE2 -0.05 -0.03 -0.14 -0.04 6.85 6.59 2qubK1 ALA 28 H -0.15 0.44 -0.47 -0.55 8.40 7.67 2qubK1 ALA 28 HA -0.41 0.01 0.24 -0.75 4.34 3.43 2qubK1 ALA 28 HB3 -0.24 0.03 -0.12 -0.04 1.41 1.04 2qubK1 TYR 29 H -0.08 0.49 -0.42 -0.55 8.29 7.72 2qubK1 TYR 29 HA -0.02 0.18 0.63 -0.75 4.56 4.59 2qubK1 TYR 29 HB2 -0.11 0.20 0.12 -0.04 3.06 3.23 2qubK1 TYR 29 HB3 -0.05 -0.25 0.08 -0.04 2.98 2.72 2qubK1 TYR 29 HD2 -0.09 0.08 0.04 -0.04 7.15 7.13 2qubK1 TYR 29 HE2 -0.07 0.12 -0.03 -0.04 6.85 6.82 2qubK1 HIS 30 H -0.43 0.66 -0.21 -0.55 8.41 7.89 2qubK1 HIS 30 HA -0.13 0.06 0.32 -0.75 4.63 4.12 2qubK1 HIS 30 HB2 -0.07 0.08 -0.18 -0.04 3.26 3.05 2qubK1 HIS 30 HB3 -0.08 -0.11 0.17 -0.04 3.20 3.14 2qubK1 HIS 30 HD2 -0.22 0.22 -0.27 -0.04 6.97 6.66 2qubK1 HIS 30 HE1 -0.25 0.02 -0.05 -0.04 7.75 7.43 2qubK1 ASN 31 H 0.02 0.12 -0.28 -0.55 8.53 7.85 2qubK1 ASN 31 HA 0.02 -0.05 0.23 -0.75 4.76 4.20 2qubK1 ASN 31 HB2 0.04 0.11 -0.53 -0.04 2.88 2.45 2qubK1 ASN 31 HB3 0.03 -0.04 0.19 -0.04 2.79 2.92 2qubK1 ASN 31 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 2qubK1 ASN 31 HD22 0.03 0.37 0.10 -0.04 7.74 8.20 2qubK1 ILE 32 H 0.08 0.34 -0.27 -0.55 8.25 7.86 2qubK1 ILE 32 HA 0.05 0.17 0.35 -0.75 4.18 3.99 2qubK1 ILE 32 HB 0.11 0.23 0.12 -0.04 1.89 2.31 2qubK1 ILE 32 HG12 0.09 -0.01 0.05 -0.04 1.49 1.58 2qubK1 ILE 32 HG13 0.07 -0.06 0.01 -0.04 1.21 1.19 2qubK1 ILE 32 HG23 0.07 -0.03 -0.02 -0.04 0.93 0.90 2qubK1 ILE 32 HD13 0.05 0.02 0.12 -0.04 0.88 1.03 2qubK1 ASP 33 H 0.00 0.03 -0.30 -0.55 8.40 7.58 2qubK1 ASP 33 HA 0.11 0.22 0.81 -0.75 4.63 5.02 2qubK1 ASP 33 HB2 0.15 -0.05 0.17 -0.04 2.71 2.94 2qubK1 ASP 33 HB3 -0.02 0.10 0.05 -0.04 2.70 2.78 2qubK1 ASN 34 H 0.02 0.64 -0.33 -0.55 8.53 8.31 2qubK1 ASN 34 HA -0.05 -0.01 0.44 -0.75 4.76 4.39 2qubK1 ASN 34 HB2 0.00 0.04 0.21 -0.04 2.88 3.09 2qubK1 ASN 34 HB3 0.01 0.38 0.29 -0.04 2.79 3.42 2qubK1 ASN 34 HD21 -0.02 0.08 0.06 -0.04 7.03 7.10 2qubK1 ASN 34 HD22 -0.04 -0.05 0.11 -0.04 7.74 7.72 2qubK1 GLY 35 H 0.03 0.49 -0.09 -0.55 8.43 8.32 2qubK1 GLY 35 HA2 0.01 -0.05 0.21 -0.51 4.01 3.67 2qubK1 GLY 35 HA3 0.03 0.21 0.12 -0.51 4.01 3.85 2qubK1 PHE 36 H 0.17 0.14 -0.24 -0.55 8.34 7.85 2qubK1 PHE 36 HA 0.04 0.07 0.42 -0.75 4.62 4.40 2qubK1 PHE 36 HB2 0.06 0.02 0.16 -0.04 3.15 3.35 2qubK1 PHE 36 HB3 0.12 0.05 0.05 -0.04 3.06 3.23 2qubK1 PHE 36 HD2 0.14 -0.02 -0.01 -0.04 7.28 7.35 2qubK1 PHE 36 HE2 0.19 0.00 -0.01 -0.04 7.38 7.52 2qubK1 PHE 36 HZ 0.29 0.02 -0.02 -0.04 7.32 7.57 2qubK1 ASP 37 H -0.17 0.58 -0.21 -0.55 8.40 8.06 2qubK1 ASP 37 HA -1.23 -0.03 0.40 -0.75 4.63 3.02 2qubK1 ASP 37 HB2 -0.79 -0.01 0.11 -0.04 2.71 1.99 2qubK1 ASP 37 HB3 -0.28 0.19 0.18 -0.04 2.70 2.75 2qubK1 GLU 38 H -0.06 0.49 -0.10 -0.55 8.60 8.38 2qubK1 GLU 38 HA 0.03 0.03 0.38 -0.75 4.29 3.98 2qubK1 GLU 38 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2qubK1 GLU 38 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2qubK1 GLU 38 HG2 0.02 0.00 -0.37 -0.04 2.34 1.94 2qubK1 GLU 38 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 2qubK1 GLY 39 H 0.01 0.68 -0.17 -0.55 8.43 8.41 2qubK1 GLY 39 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 2qubK1 GLY 39 HA3 -0.02 0.14 0.34 -0.51 4.01 3.96 2qubK1 TYR 40 H 0.21 0.80 -0.03 -0.55 8.29 8.72 2qubK1 TYR 40 HA 0.15 0.05 0.40 -0.75 4.56 4.41 2qubK1 TYR 40 HB2 0.44 0.00 0.10 -0.04 3.06 3.56 2qubK1 TYR 40 HB3 0.00 0.14 0.14 -0.04 2.98 3.22 2qubK1 TYR 40 HD2 -0.23 0.08 -0.11 -0.04 7.15 6.85 2qubK1 TYR 40 HE2 0.12 0.03 -0.14 -0.04 6.85 6.82 2qubK1 HIS 41 H 0.10 0.56 -0.19 -0.55 8.41 8.34 2qubK1 HIS 41 HA -0.19 -0.10 0.48 -0.75 4.63 4.06 2qubK1 HIS 41 HB2 -0.00 0.16 0.15 -0.04 3.26 3.53 2qubK1 HIS 41 HB3 0.00 -0.05 0.06 -0.04 3.20 3.17 2qubK1 HIS 41 HD2 0.15 0.07 -0.00 -0.04 6.97 7.14 2qubK1 HIS 41 HE1 0.10 -0.06 -0.06 -0.04 7.75 7.67 2qubK1 GLN 42 H 0.05 0.55 -0.17 -0.55 8.47 8.35 2qubK1 GLN 42 HA 0.02 0.03 0.53 -0.75 4.36 4.19 2qubK1 GLN 42 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 2qubK1 GLN 42 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 2qubK1 GLN 42 HG2 0.01 -0.01 -0.26 -0.04 2.40 2.10 2qubK1 GLN 42 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2qubK1 GLN 42 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 2qubK1 GLN 42 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2qubK1 THR 43 H -0.00 0.63 0.09 -0.55 8.28 8.45 2qubK1 THR 43 HA 0.01 0.21 0.95 -0.75 4.39 4.80 2qubK1 THR 43 HB 0.03 -0.09 0.09 -0.04 4.32 4.30 2qubK1 THR 43 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2qubK1 GLY 44 H -0.06 0.41 0.12 -0.55 8.43 8.35 2qubK1 GLY 44 HA2 -0.20 0.14 0.39 -0.51 4.01 3.83 2qubK1 GLY 44 HA3 0.04 -0.11 0.28 -0.51 4.01 3.72 2qubK1 PHE 45 H 0.31 0.04 0.16 -0.55 8.34 8.30 2qubK1 PHE 45 HA 0.25 0.24 0.82 -0.75 4.62 5.18 2qubK1 PHE 45 HB2 0.38 -0.09 -0.16 -0.04 3.15 3.24 2qubK1 PHE 45 HB3 0.30 0.00 -0.03 -0.04 3.06 3.29 2qubK1 PHE 45 HD2 -0.09 0.04 0.01 -0.04 7.28 7.19 2qubK1 PHE 45 HE2 -0.37 0.03 0.05 -0.04 7.38 7.05 2qubK1 PHE 45 HZ -0.17 0.03 0.09 -0.04 7.32 7.24 2qubK1 GLY 46 H 0.22 0.01 0.02 -0.55 8.43 8.13 2qubK1 GLY 46 HA2 0.26 0.30 0.85 -0.51 4.01 4.91 2qubK1 GLY 46 HA3 0.16 -0.00 0.41 -0.51 4.01 4.07 2qubK1 LEU 47 H 0.05 0.18 0.16 -0.55 8.37 8.21 2qubK1 LEU 47 HA 0.01 0.13 0.44 -0.75 4.35 4.16 2qubK1 LEU 47 HB2 0.02 -0.02 0.12 -0.04 1.64 1.73 2qubK1 LEU 47 HB3 0.01 0.06 0.06 -0.04 1.64 1.73 2qubK1 LEU 47 HG 0.00 -0.04 0.11 -0.04 1.64 1.66 2qubK1 LEU 47 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2qubK1 LEU 47 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 2qubK1 GLY 48 H 0.06 -0.03 -0.32 -0.55 8.43 7.60 2qubK1 GLY 48 HA2 0.02 0.09 0.46 -0.51 4.01 4.07 2qubK1 GLY 48 HA3 0.04 0.25 0.28 -0.51 4.01 4.08 2qubK1 LEU 49 H 0.05 0.55 -0.57 -0.55 8.37 7.86 2qubK1 LEU 49 HA 0.03 0.08 0.21 -0.75 4.35 3.92 2qubK1 LEU 49 HB2 -0.02 0.03 -0.12 -0.04 1.64 1.49 2qubK1 LEU 49 HB3 0.02 0.10 0.01 -0.04 1.64 1.73 2qubK1 LEU 49 HG -0.05 -0.05 -0.28 -0.04 1.64 1.23 2qubK1 LEU 49 HD13 -0.37 -0.02 0.04 -0.04 0.93 0.54 2qubK1 LEU 49 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2qubK1 PRO 50 HA -0.01 0.05 0.46 -0.51 4.44 4.43 2qubK1 PRO 50 HB2 -0.00 0.04 -0.06 -0.04 2.28 2.21 2qubK1 PRO 50 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2qubK1 PRO 50 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 2qubK1 PRO 50 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 2qubK1 PRO 50 HD2 0.02 0.17 -0.23 -0.04 3.68 3.59 2qubK1 PRO 50 HD3 0.01 0.12 0.03 -0.04 3.65 3.78 2qubK1 LEU 51 H 0.00 0.27 -0.26 -0.55 8.37 7.83 2qubK1 LEU 51 HA -0.01 0.04 0.48 -0.75 4.35 4.10 2qubK1 LEU 51 HB2 0.01 0.15 0.09 -0.04 1.64 1.85 2qubK1 LEU 51 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2qubK1 LEU 51 HG 0.00 -0.01 0.04 -0.04 1.64 1.64 2qubK1 LEU 51 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2qubK1 LEU 51 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2qubK1 THR 52 H 0.00 0.54 -0.16 -0.55 8.28 8.11 2qubK1 THR 52 HA -0.04 -0.05 0.40 -0.75 4.39 3.95 2qubK1 THR 52 HB 0.03 0.14 0.11 -0.04 4.32 4.55 2qubK1 THR 52 HG23 -0.03 -0.05 -0.18 -0.04 1.22 0.92 2qubK1 LEU 53 H -0.07 0.58 -0.16 -0.55 8.37 8.17 2qubK1 LEU 53 HA -0.25 -0.01 0.40 -0.75 4.35 3.74 2qubK1 LEU 53 HB2 -0.04 0.11 0.11 -0.04 1.64 1.78 2qubK1 LEU 53 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.54 2qubK1 LEU 53 HG -0.05 0.22 0.03 -0.04 1.64 1.80 2qubK1 LEU 53 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.82 2qubK1 LEU 53 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2qubK1 ILE 54 H -0.04 0.52 -0.11 -0.55 8.25 8.07 2qubK1 ILE 54 HA -0.01 0.02 0.50 -0.75 4.18 3.93 2qubK1 ILE 54 HB -0.01 0.11 0.18 -0.04 1.89 2.13 2qubK1 ILE 54 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 2qubK1 ILE 54 HG13 -0.01 0.23 0.12 -0.04 1.21 1.52 2qubK1 ILE 54 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2qubK1 ILE 54 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 2qubK1 THR 55 H -0.04 0.55 -0.17 -0.55 8.28 8.07 2qubK1 THR 55 HA 0.01 0.13 0.43 -0.75 4.39 4.20 2qubK1 THR 55 HB -0.04 0.07 0.14 -0.04 4.32 4.45 2qubK1 THR 55 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2qubK1 ALA 56 H -0.15 0.50 -0.27 -0.55 8.40 7.94 2qubK1 ALA 56 HA -0.01 -0.19 0.19 -0.75 4.34 3.58 2qubK1 ALA 56 HB3 -0.28 0.05 0.11 -0.04 1.41 1.24 2qubK1 LEU 57 H -0.02 0.49 -0.25 -0.55 8.37 8.05 2qubK1 LEU 57 HA 0.03 -0.02 0.66 -0.75 4.35 4.26 2qubK1 LEU 57 HB2 0.01 0.15 0.22 -0.04 1.64 1.99 2qubK1 LEU 57 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 2qubK1 LEU 57 HG 0.00 0.12 0.07 -0.04 1.64 1.78 2qubK1 LEU 57 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2qubK1 LEU 57 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 2qubK1 ILE 58 H 0.03 0.49 0.09 -0.55 8.25 8.31 2qubK1 ILE 58 HA 0.04 0.16 1.03 -0.75 4.18 4.65 2qubK1 ILE 58 HB 0.15 -0.02 0.11 -0.04 1.89 2.09 2qubK1 ILE 58 HG12 0.06 0.21 0.04 -0.04 1.49 1.76 2qubK1 ILE 58 HG13 0.11 0.20 -0.26 -0.04 1.21 1.22 2qubK1 ILE 58 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 2qubK1 ILE 58 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 2qubK1 GLY 59 H 0.04 0.42 0.07 -0.55 8.43 8.40 2qubK1 GLY 59 HA2 0.04 -0.00 0.23 -0.51 4.01 3.76 2qubK1 GLY 59 HA3 0.05 0.07 0.35 -0.51 4.01 3.96 2qubK1 SER 60 H 0.09 0.67 0.39 -0.55 8.46 9.06 2qubK1 SER 60 HA 0.15 0.19 0.59 -0.75 4.49 4.67 2qubK1 SER 60 HB2 0.06 -0.04 0.21 -0.04 3.95 4.14 2qubK1 SER 60 HB3 0.05 0.13 -0.16 -0.04 3.93 3.91 2qubK1 THR 61 H 0.09 0.13 0.17 -0.55 8.28 8.12 2qubK1 THR 61 HA 0.20 0.52 0.79 -0.75 4.39 5.15 2qubK1 THR 61 HB 0.08 0.05 0.17 -0.04 4.32 4.57 2qubK1 THR 61 HG23 0.08 0.00 0.06 -0.04 1.22 1.32 2qubK1 GLN 62 H 0.06 -0.10 -0.21 -0.55 8.47 7.67 2qubK1 GLN 62 HA 0.03 0.27 0.89 -0.75 4.36 4.80 2qubK1 GLN 62 HB2 0.02 -0.04 -0.02 -0.04 2.15 2.07 2qubK1 GLN 62 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 2qubK1 GLN 62 HG2 0.02 0.10 -0.14 -0.04 2.40 2.35 2qubK1 GLN 62 HG3 0.03 -0.10 -0.10 -0.04 2.39 2.17 2qubK1 GLN 62 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 2qubK1 GLN 62 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2qubK1 SER 63 H 0.05 0.14 -0.01 -0.55 8.46 8.08 2qubK1 SER 63 HA 0.01 0.18 0.65 -0.75 4.49 4.57 2qubK1 SER 63 HB2 0.00 0.01 -0.26 -0.04 3.95 3.66 2qubK1 SER 63 HB3 0.00 0.07 -0.25 -0.04 3.93 3.71 2qubK1 GLN 64 H 0.01 0.15 0.10 -0.55 8.47 8.18 2qubK1 GLN 64 HA -0.00 0.20 0.95 -0.75 4.36 4.75 2qubK1 GLN 64 HB2 -0.02 0.15 0.08 -0.04 2.15 2.33 2qubK1 GLN 64 HB3 -0.00 -0.08 0.20 -0.04 2.02 2.10 2qubK1 GLN 64 HG2 -0.02 0.33 -0.07 -0.04 2.40 2.60 2qubK1 GLN 64 HG3 -0.06 0.03 0.10 -0.04 2.39 2.42 2qubK1 GLN 64 HE21 -0.05 -0.15 0.08 -0.04 6.97 6.81 2qubK1 GLN 64 HE22 -0.08 0.06 0.10 -0.04 7.69 7.73 2qubK1 GLY 65 H 0.01 0.18 -0.19 -0.55 8.43 7.89 2qubK1 GLY 65 HA2 0.04 -0.07 0.65 -0.51 4.01 4.12 2qubK1 GLY 65 HA3 0.03 -0.04 -0.04 -0.51 4.01 3.45 2qubK1 GLY 66 H 0.04 0.33 0.38 -0.55 8.43 8.63 2qubK1 GLY 66 HA2 0.04 0.04 0.49 -0.51 4.01 4.07 2qubK1 GLY 66 HA3 0.04 -0.06 0.46 -0.51 4.01 3.94 2qubK1 LEU 67 H 0.01 0.35 -0.03 -0.55 8.37 8.15 2qubK1 LEU 67 HA -0.00 0.08 0.57 -0.75 4.35 4.24 2qubK1 LEU 67 HB2 -0.00 0.02 0.20 -0.04 1.64 1.81 2qubK1 LEU 67 HB3 -0.03 0.08 0.00 -0.04 1.64 1.66 2qubK1 LEU 67 HG 0.00 -0.00 0.06 -0.04 1.64 1.66 2qubK1 LEU 67 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 2qubK1 LEU 67 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2qubK1 PRO 68 HA -0.06 0.13 0.76 -0.51 4.44 4.76 2qubK1 PRO 68 HB2 -0.04 0.00 0.03 -0.04 2.28 2.22 2qubK1 PRO 68 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 2qubK1 PRO 68 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.97 2qubK1 PRO 68 HG3 -0.02 0.00 -0.12 -0.04 2.03 1.85 2qubK1 PRO 68 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 2qubK1 PRO 68 HD3 -0.01 0.28 0.27 -0.04 3.65 4.15 2qubK1 GLY 69 H -0.10 0.11 0.13 -0.55 8.43 8.03 2qubK1 GLY 69 HA2 -0.11 0.00 0.28 -0.51 4.01 3.67 2qubK1 GLY 69 HA3 -0.10 0.09 0.22 -0.51 4.01 3.71 2qubK1 LEU 70 H -0.27 0.12 -0.27 -0.55 8.37 7.41 2qubK1 LEU 70 HA -0.69 0.19 0.80 -0.75 4.35 3.89 2qubK1 LEU 70 HB2 -0.63 -0.01 0.13 -0.04 1.64 1.09 2qubK1 LEU 70 HB3 -1.64 -0.03 0.05 -0.04 1.64 -0.03 2qubK1 LEU 70 HG -0.23 0.05 -0.21 -0.04 1.64 1.22 2qubK1 LEU 70 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2qubK1 LEU 70 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.56 2qubK1 PRO 71 HA -0.17 0.09 0.20 -0.51 4.44 4.05 2qubK1 PRO 71 HB2 0.04 0.03 0.00 -0.04 2.28 2.31 2qubK1 PRO 71 HB3 -0.05 0.02 0.08 -0.04 2.02 2.02 2qubK1 PRO 71 HG2 0.18 0.01 0.07 -0.04 2.03 2.25 2qubK1 PRO 71 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2qubK1 PRO 71 HD2 -1.00 0.05 0.22 -0.04 3.68 2.91 2qubK1 PRO 71 HD3 -0.32 0.33 0.31 -0.04 3.65 3.94 2qubK1 TRP 72 H -0.75 0.03 -0.28 -0.55 7.97 6.43 2qubK1 TRP 72 HA 0.00 0.14 0.65 -0.75 4.62 4.66 2qubK1 TRP 72 HB2 0.00 -0.03 0.07 -0.04 3.23 3.23 2qubK1 TRP 72 HB3 0.00 -0.03 0.04 -0.04 3.23 3.19 2qubK1 TRP 72 HD1 -0.00 0.04 -0.43 -0.04 7.22 6.79 2qubK1 TRP 72 HE1 -0.00 0.08 -0.10 -0.04 10.20 10.14 2qubK1 TRP 72 HE3 0.00 -0.01 -0.00 -0.04 7.59 7.54 2qubK1 TRP 72 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2qubK1 TRP 72 HZ3 0.00 0.01 0.03 -0.04 7.13 7.13 2qubK1 TRP 72 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 2qubK1 ASN 73 H -0.46 0.24 -0.24 -0.55 8.53 7.53 2qubK1 ASN 73 HA 0.03 0.33 0.69 -0.75 4.76 5.05 2qubK1 ASN 73 HB2 -0.21 0.07 0.12 -0.04 2.88 2.82 2qubK1 ASN 73 HB3 -0.07 0.03 0.01 -0.04 2.79 2.71 2qubK1 ASN 73 HD21 0.09 0.23 0.20 -0.04 7.03 7.50 2qubK1 ASN 73 HD22 0.09 0.45 0.21 -0.04 7.74 8.45 2qubK1 PRO 74 HA 0.00 0.13 0.55 -0.51 4.44 4.62 2qubK1 PRO 74 HB2 0.01 -0.05 -0.16 -0.04 2.28 2.03 2qubK1 PRO 74 HB3 0.02 0.12 -0.00 -0.04 2.02 2.12 2qubK1 PRO 74 HG2 0.01 -0.15 -0.30 -0.04 2.03 1.54 2qubK1 PRO 74 HG3 0.02 0.13 -0.57 -0.04 2.03 1.56 2qubK1 PRO 74 HD2 0.02 0.18 -0.20 -0.04 3.68 3.64 2qubK1 PRO 74 HD3 0.05 0.30 -0.31 -0.04 3.65 3.64 2qubK1 ASP 75 H -0.00 0.18 0.07 -0.55 8.40 8.10 2qubK1 ASP 75 HA -0.02 0.14 0.65 -0.75 4.63 4.65 2qubK1 ASP 75 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 2qubK1 ASP 75 HB3 0.00 0.01 0.24 -0.04 2.70 2.91 2qubK1 SER 76 H -0.00 0.40 0.15 -0.55 8.46 8.46 2qubK1 SER 76 HA 0.02 0.07 0.31 -0.75 4.49 4.13 2qubK1 SER 76 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2qubK1 SER 76 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2qubK1 GLU 77 H 0.02 0.08 -0.19 -0.55 8.60 7.96 2qubK1 GLU 77 HA 0.09 0.16 0.53 -0.75 4.29 4.31 2qubK1 GLU 77 HB2 0.03 -0.04 0.09 -0.04 2.09 2.12 2qubK1 GLU 77 HB3 0.07 0.03 0.04 -0.04 1.99 2.10 2qubK1 GLU 77 HG2 0.07 0.16 0.08 -0.04 2.34 2.62 2qubK1 GLU 77 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2qubK1 GLN 78 H 0.03 0.09 -0.20 -0.55 8.47 7.85 2qubK1 GLN 78 HA 0.06 0.09 0.54 -0.75 4.36 4.29 2qubK1 GLN 78 HB2 0.02 -0.04 0.11 -0.04 2.15 2.21 2qubK1 GLN 78 HB3 0.02 0.13 0.11 -0.04 2.02 2.24 2qubK1 GLN 78 HG2 0.03 -0.01 0.07 -0.04 2.40 2.45 2qubK1 GLN 78 HG3 0.02 0.02 0.03 -0.04 2.39 2.41 2qubK1 GLN 78 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2qubK1 GLN 78 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2qubK1 ALA 79 H 0.03 0.36 -0.18 -0.55 8.40 8.07 2qubK1 ALA 79 HA 0.03 0.05 0.44 -0.75 4.34 4.10 2qubK1 ALA 79 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2qubK1 ALA 80 H 0.06 0.47 -0.27 -0.55 8.40 8.12 2qubK1 ALA 80 HA 0.07 0.01 0.45 -0.75 4.34 4.11 2qubK1 ALA 80 HB3 0.07 0.04 0.07 -0.04 1.41 1.54 2qubK1 GLN 81 H 0.14 0.46 -0.16 -0.55 8.47 8.36 2qubK1 GLN 81 HA 0.09 0.03 0.47 -0.75 4.36 4.20 2qubK1 GLN 81 HB2 0.18 0.02 0.15 -0.04 2.15 2.47 2qubK1 GLN 81 HB3 0.08 0.11 0.18 -0.04 2.02 2.34 2qubK1 GLN 81 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.29 2qubK1 GLN 81 HG3 0.07 -0.02 0.07 -0.04 2.39 2.47 2qubK1 GLN 81 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 2qubK1 GLN 81 HE22 0.07 0.01 0.03 -0.04 7.69 7.76 2qubK1 GLU 82 H 0.04 0.51 -0.15 -0.55 8.60 8.46 2qubK1 GLU 82 HA 0.01 0.02 0.41 -0.75 4.29 3.98 2qubK1 GLU 82 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 2qubK1 GLU 82 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.93 2qubK1 GLU 82 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2qubK1 GLU 82 HG3 0.02 0.09 0.05 -0.04 2.34 2.46 2qubK1 ALA 83 H 0.03 0.43 -0.25 -0.55 8.40 8.07 2qubK1 ALA 83 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2qubK1 ALA 83 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2qubK1 VAL 84 H -0.03 0.46 -0.07 -0.55 8.24 8.06 2qubK1 VAL 84 HA -0.01 0.03 0.37 -0.75 4.13 3.76 2qubK1 VAL 84 HB -0.24 0.02 0.11 -0.04 2.12 1.97 2qubK1 VAL 84 HG13 -0.67 0.07 -0.03 -0.04 0.97 0.31 2qubK1 VAL 84 HG23 -0.24 -0.01 -0.15 -0.04 0.95 0.51 2qubK1 ASN 85 H -0.05 0.55 -0.11 -0.55 8.53 8.37 2qubK1 ASN 85 HA 0.00 0.28 0.52 -0.75 4.76 4.81 2qubK1 ASN 85 HB2 -0.01 0.06 0.16 -0.04 2.88 3.04 2qubK1 ASN 85 HB3 -0.02 -0.07 -0.02 -0.04 2.79 2.64 2qubK1 ASN 85 HD21 -0.05 -0.22 0.15 -0.04 7.03 6.87 2qubK1 ASN 85 HD22 -0.04 0.52 0.18 -0.04 7.74 8.35 2qubK1 ASN 86 H -0.00 0.55 -0.18 -0.55 8.53 8.36 2qubK1 ASN 86 HA -0.01 0.01 0.48 -0.75 4.76 4.49 2qubK1 ASN 86 HB2 0.01 0.10 0.18 -0.04 2.88 3.13 2qubK1 ASN 86 HB3 0.00 -0.07 0.04 -0.04 2.79 2.72 2qubK1 ASN 86 HD21 0.00 -0.09 -0.04 -0.04 7.03 6.86 2qubK1 ASN 86 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 2qubK1 ALA 87 H 0.04 0.34 -0.39 -0.55 8.40 7.84 2qubK1 ALA 87 HA 0.04 0.04 0.51 -0.75 4.34 4.18 2qubK1 ALA 87 HB3 0.17 0.01 0.10 -0.04 1.41 1.65 2qubK1 GLY 88 H -0.02 0.36 -0.65 -0.55 8.43 7.57 2qubK1 GLY 88 HA2 -0.15 0.02 0.25 -0.51 4.01 3.62 2qubK1 GLY 88 HA3 -0.35 0.08 0.63 -0.51 4.01 3.86 2qubK1 TRP 89 H 0.10 0.42 0.07 -0.55 7.97 8.01 2qubK1 TRP 89 HA -0.03 0.37 0.84 -0.75 4.62 5.05 2qubK1 TRP 89 HB2 -0.15 0.02 -0.08 -0.04 3.23 2.98 2qubK1 TRP 89 HB3 -0.12 -0.10 -0.21 -0.04 3.23 2.76 2qubK1 TRP 89 HD1 -0.09 0.01 -0.24 -0.04 7.22 6.87 2qubK1 TRP 89 HE1 -0.07 -0.02 -0.07 -0.04 10.20 10.00 2qubK1 TRP 89 HE3 -0.09 -0.04 -0.58 -0.04 7.59 6.84 2qubK1 TRP 89 HZ2 -0.07 -0.01 -0.14 -0.04 7.44 7.18 2qubK1 TRP 89 HZ3 -0.11 -0.02 -0.51 -0.04 7.13 6.45 2qubK1 TRP 89 HH2 -0.09 0.04 -0.30 -0.04 7.19 6.80 2qubK1 SER 90 H 0.22 0.56 0.34 -0.55 8.46 9.03 2qubK1 SER 90 HA 0.01 0.13 0.83 -0.75 4.49 4.71 2qubK1 SER 90 HB2 0.03 -0.01 0.07 -0.04 3.95 4.01 2qubK1 SER 90 HB3 0.03 0.04 -0.04 -0.04 3.93 3.92 2qubK1 VAL 91 H 0.02 0.10 0.13 -0.55 8.24 7.94 2qubK1 VAL 91 HA 0.06 0.14 0.47 -0.75 4.13 4.05 2qubK1 VAL 91 HB 0.05 -0.06 0.12 -0.04 2.12 2.20 2qubK1 VAL 91 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.88 2qubK1 VAL 91 HG23 0.11 0.01 0.02 -0.04 0.95 1.04 2qubK1 ILE 92 H 0.06 0.73 0.44 -0.55 8.25 8.93 2qubK1 ILE 92 HA 0.03 0.10 0.89 -0.75 4.18 4.44 2qubK1 ILE 92 HB -0.10 0.01 0.02 -0.04 1.89 1.78 2qubK1 ILE 92 HG12 0.09 0.02 -0.07 -0.04 1.49 1.49 2qubK1 ILE 92 HG13 0.07 -0.02 -0.11 -0.04 1.21 1.10 2qubK1 ILE 92 HG23 -0.39 0.02 -0.14 -0.04 0.93 0.38 2qubK1 ILE 92 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.59 2qubK1 SER 93 H 0.01 0.11 0.14 -0.55 8.46 8.18 2qubK1 SER 93 HA 0.03 0.18 0.40 -0.75 4.49 4.35 2qubK1 SER 93 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 2qubK1 SER 93 HB3 0.02 0.13 0.10 -0.04 3.93 4.13 2qubK1 ALA 94 H 0.04 0.20 0.17 -0.55 8.40 8.26 2qubK1 ALA 94 HA 0.28 0.09 0.46 -0.75 4.34 4.42 2qubK1 ALA 94 HB3 0.19 0.09 0.09 -0.04 1.41 1.73 2qubK1 THR 95 H 0.05 0.06 -0.13 -0.55 8.28 7.72 2qubK1 THR 95 HA 0.06 0.12 0.41 -0.75 4.39 4.23 2qubK1 THR 95 HB 0.04 -0.05 0.04 -0.04 4.32 4.30 2qubK1 THR 95 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 2qubK1 GLN 96 H 0.03 0.02 -0.32 -0.55 8.47 7.65 2qubK1 GLN 96 HA 0.10 0.08 0.41 -0.75 4.36 4.19 2qubK1 GLN 96 HB2 -0.09 0.13 0.08 -0.04 2.15 2.23 2qubK1 GLN 96 HB3 -0.10 0.06 -0.03 -0.04 2.02 1.91 2qubK1 GLN 96 HG2 0.11 0.06 0.03 -0.04 2.40 2.57 2qubK1 GLN 96 HG3 0.04 -0.12 0.05 -0.04 2.39 2.33 2qubK1 GLN 96 HE21 0.17 0.04 0.02 -0.04 6.97 7.16 2qubK1 GLN 96 HE22 0.22 0.04 0.01 -0.04 7.69 7.92 2qubK1 LEU 97 H -0.02 0.25 -0.34 -0.55 8.37 7.71 2qubK1 LEU 97 HA -0.08 0.14 0.48 -0.75 4.35 4.14 2qubK1 LEU 97 HB2 0.03 -0.02 0.04 -0.04 1.64 1.64 2qubK1 LEU 97 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.43 2qubK1 LEU 97 HG -0.24 0.13 -0.15 -0.04 1.64 1.33 2qubK1 LEU 97 HD13 -0.36 -0.02 -0.10 -0.04 0.93 0.41 2qubK1 LEU 97 HD23 -0.60 0.00 -0.16 -0.04 0.89 0.09 2qubK1 GLY 98 H 0.08 0.30 -0.38 -0.55 8.43 7.87 2qubK1 GLY 98 HA2 0.08 0.00 0.26 -0.51 4.01 3.84 2qubK1 GLY 98 HA3 0.08 0.04 0.46 -0.51 4.01 4.09 2qubK1 TYR 99 H 0.20 0.44 -0.09 -0.55 8.29 8.28 2qubK1 TYR 99 HA 0.05 0.10 0.61 -0.75 4.56 4.56 2qubK1 TYR 99 HB2 0.03 0.08 -0.09 -0.04 3.06 3.04 2qubK1 TYR 99 HB3 0.14 -0.03 0.10 -0.04 2.98 3.14 2qubK1 TYR 99 HD2 0.17 0.08 -0.14 -0.04 7.15 7.22 2qubK1 TYR 99 HE2 0.20 0.01 -0.16 -0.04 6.85 6.87 2qubK1 ALA 100 H -0.28 0.16 0.12 -0.55 8.40 7.84 2qubK1 ALA 100 HA -0.09 0.19 0.65 -0.75 4.34 4.33 2qubK1 ALA 100 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 2qubK1 GLY 101 H -1.41 -0.03 -0.31 -0.55 8.43 6.13 2qubK1 GLY 101 HA2 -0.20 0.14 0.54 -0.51 4.01 3.98 2qubK1 GLY 101 HA3 -0.46 -0.01 0.31 -0.51 4.01 3.34 2qubK1 LYS 102 H 0.15 0.16 0.14 -0.55 8.42 8.32 2qubK1 LYS 102 HA 0.01 0.14 0.60 -0.75 4.32 4.31 2qubK1 LYS 102 HB2 -0.02 0.00 0.08 -0.04 1.87 1.90 2qubK1 LYS 102 HB3 0.10 0.03 0.16 -0.04 1.79 2.04 2qubK1 LYS 102 HG2 -0.34 -0.05 -0.32 -0.04 1.46 0.71 2qubK1 LYS 102 HG3 -0.19 0.06 0.00 -0.04 1.46 1.28 2qubK1 LYS 102 HD2 -0.15 -0.01 -0.00 -0.04 1.69 1.48 2qubK1 LYS 102 HD3 -0.16 0.05 -0.01 -0.04 1.68 1.51 2qubK1 LYS 102 HE2 -1.24 -0.03 -0.11 -0.04 2.99 1.56 2qubK1 LYS 102 HE3 -0.36 -0.01 -0.04 -0.04 2.99 2.53 2qubK1 THR 103 H -0.01 0.25 0.26 -0.55 8.28 8.23 2qubK1 THR 103 HA 0.11 0.36 0.81 -0.75 4.39 4.92 2qubK1 THR 103 HB -0.19 -0.04 -0.02 -0.04 4.32 4.02 2qubK1 THR 103 HG23 -0.33 -0.02 -0.23 -0.04 1.22 0.61 2qubK1 ASP 104 H 0.09 0.31 0.19 -0.55 8.40 8.44 2qubK1 ASP 104 HA -0.07 0.29 0.95 -0.75 4.63 5.05 2qubK1 ASP 104 HB2 0.01 -0.09 0.22 -0.04 2.71 2.81 2qubK1 ASP 104 HB3 0.04 0.13 0.03 -0.04 2.70 2.86 2qubK1 ALA 105 H -0.02 0.17 0.18 -0.55 8.40 8.18 2qubK1 ALA 105 HA -0.02 0.17 0.33 -0.75 4.34 4.06 2qubK1 ALA 105 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2qubK1 ARG 106 H -0.03 -0.03 -0.26 -0.55 8.46 7.59 2qubK1 ARG 106 HA 0.01 0.21 0.66 -0.75 4.34 4.47 2qubK1 ARG 106 HB2 -0.11 -0.03 -0.00 -0.04 1.90 1.72 2qubK1 ARG 106 HB3 -0.01 0.07 0.11 -0.04 1.80 1.93 2qubK1 ARG 106 HG2 -0.04 0.03 -0.12 -0.04 1.67 1.50 2qubK1 ARG 106 HG3 -0.08 -0.09 0.04 -0.04 1.67 1.49 2qubK1 ARG 106 HD2 -0.27 0.00 0.02 -0.04 3.22 2.94 2qubK1 ARG 106 HD3 -0.10 0.05 0.01 -0.04 3.22 3.14 2qubK1 GLY 107 H -0.03 0.35 -0.36 -0.55 8.43 7.84 2qubK1 GLY 107 HA2 -0.12 0.05 0.25 -0.51 4.01 3.69 2qubK1 GLY 107 HA3 -0.04 0.13 0.50 -0.51 4.01 4.10 2qubK1 THR 108 H -0.02 -0.15 -0.15 -0.55 8.28 7.42 2qubK1 THR 108 HA 0.00 0.19 0.57 -0.75 4.39 4.40 2qubK1 THR 108 HB 0.04 -0.17 0.06 -0.04 4.32 4.21 2qubK1 THR 108 HG23 -0.13 0.07 -0.07 -0.04 1.22 1.05 2qubK1 TYR 109 H 0.17 0.61 0.42 -0.55 8.29 8.94 2qubK1 TYR 109 HA 0.26 0.23 0.91 -0.75 4.56 5.20 2qubK1 TYR 109 HB2 -0.13 -0.04 0.11 -0.04 3.06 2.96 2qubK1 TYR 109 HB3 0.10 0.02 0.03 -0.04 2.98 3.09 2qubK1 TYR 109 HD2 -0.08 0.02 0.02 -0.04 7.15 7.08 2qubK1 TYR 109 HE2 -0.04 -0.03 0.04 -0.04 6.85 6.78 2qubK1 TYR 110 H 0.57 0.49 0.29 -0.55 8.29 9.09 2qubK1 TYR 110 HA 0.28 0.33 1.05 -0.75 4.56 5.46 2qubK1 TYR 110 HB2 0.13 -0.08 0.07 -0.04 3.06 3.14 2qubK1 TYR 110 HB3 0.09 0.15 0.08 -0.04 2.98 3.26 2qubK1 TYR 110 HD2 0.07 0.13 -0.14 -0.04 7.15 7.17 2qubK1 TYR 110 HE2 0.00 -0.10 -0.07 -0.04 6.85 6.64 2qubK1 GLY 111 H 0.08 0.43 0.17 -0.55 8.43 8.57 2qubK1 GLY 111 HA2 -0.74 0.13 0.45 -0.51 4.01 3.33 2qubK1 GLY 111 HA3 -0.23 0.24 0.39 -0.51 4.01 3.90 2qubK1 GLU 112 H -0.24 0.41 0.40 -0.55 8.60 8.63 2qubK1 GLU 112 HA 0.04 0.12 0.49 -0.75 4.29 4.19 2qubK1 GLU 112 HB2 -0.04 0.08 0.05 -0.04 2.09 2.14 2qubK1 GLU 112 HB3 0.04 -0.08 0.09 -0.04 1.99 2.00 2qubK1 GLU 112 HG2 0.24 -0.05 0.06 -0.04 2.34 2.55 2qubK1 GLU 112 HG3 0.07 0.28 0.21 -0.04 2.34 2.86 2qubK1 THR 113 H -0.06 0.10 0.02 -0.55 8.28 7.79 2qubK1 THR 113 HA 0.01 0.15 0.76 -0.75 4.39 4.55 2qubK1 THR 113 HB -0.12 -0.05 -0.05 -0.04 4.32 4.05 2qubK1 THR 113 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 2qubK1 ALA 114 H 0.05 0.16 0.14 -0.55 8.40 8.20 2qubK1 ALA 114 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 2qubK1 ALA 114 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2qubK1 GLY 115 H 0.02 0.08 0.21 -0.55 8.43 8.19 2qubK1 GLY 115 HA2 -0.07 0.01 0.35 -0.51 4.01 3.79 2qubK1 GLY 115 HA3 -0.12 0.21 0.66 -0.51 4.01 4.24 2qubK1 TYR 116 H 0.12 0.52 -0.09 -0.55 8.29 8.30 2qubK1 TYR 116 HA -0.04 0.18 0.83 -0.75 4.56 4.78 2qubK1 TYR 116 HB2 -0.18 0.05 -0.08 -0.04 3.06 2.81 2qubK1 TYR 116 HB3 -0.35 -0.08 0.11 -0.04 2.98 2.63 2qubK1 TYR 116 HD2 -0.30 0.06 -0.26 -0.04 7.15 6.61 2qubK1 TYR 116 HE2 -0.12 0.01 -0.09 -0.04 6.85 6.61 2qubK1 THR 117 H 0.04 0.01 0.01 -0.55 8.28 7.79 2qubK1 THR 117 HA 0.07 0.30 0.28 -0.75 4.39 4.29 2qubK1 THR 117 HB 0.08 0.06 0.10 -0.04 4.32 4.51 2qubK1 THR 117 HG23 0.05 0.03 -0.11 -0.04 1.22 1.15 2qubK1 THR 118 H 0.06 0.03 -0.48 -0.55 8.28 7.34 2qubK1 THR 118 HA 0.13 0.22 0.87 -0.75 4.39 4.85 2qubK1 THR 118 HB 0.07 0.05 0.18 -0.04 4.32 4.58 2qubK1 THR 118 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 2qubK1 ALA 119 H 0.05 0.34 -0.11 -0.55 8.40 8.14 2qubK1 ALA 119 HA 0.19 0.10 0.66 -0.75 4.34 4.53 2qubK1 ALA 119 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 2qubK1 GLN 120 H 0.21 0.23 0.25 -0.55 8.47 8.61 2qubK1 GLN 120 HA 0.08 0.39 0.98 -0.75 4.36 5.06 2qubK1 GLN 120 HB2 -0.05 0.00 0.13 -0.04 2.15 2.19 2qubK1 GLN 120 HB3 -0.11 -0.02 0.01 -0.04 2.02 1.85 2qubK1 GLN 120 HG2 -0.34 -0.11 -0.03 -0.04 2.40 1.89 2qubK1 GLN 120 HG3 -0.75 0.10 -0.04 -0.04 2.39 1.66 2qubK1 GLN 120 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 2qubK1 GLN 120 HE22 -0.59 -0.03 -0.10 -0.04 7.69 6.92 2qubK1 ALA 121 H -0.01 0.60 0.32 -0.55 8.40 8.76 2qubK1 ALA 121 HA -0.22 0.24 0.97 -0.75 4.34 4.57 2qubK1 ALA 121 HB3 -0.88 -0.01 -0.04 -0.04 1.41 0.44 2qubK1 GLU 122 H -0.30 0.75 0.40 -0.55 8.60 8.91 2qubK1 GLU 122 HA 0.06 0.14 0.97 -0.75 4.29 4.71 2qubK1 GLU 122 HB2 -0.09 -0.03 0.05 -0.04 2.09 1.98 2qubK1 GLU 122 HB3 0.10 0.03 -0.04 -0.04 1.99 2.04 2qubK1 GLU 122 HG2 -0.09 -0.04 -0.24 -0.04 2.34 1.93 2qubK1 GLU 122 HG3 -0.06 -0.00 -0.17 -0.04 2.34 2.07 2qubK1 VAL 123 H 0.09 0.26 0.18 -0.55 8.24 8.22 2qubK1 VAL 123 HA -0.22 0.33 1.12 -0.75 4.13 4.60 2qubK1 VAL 123 HB -0.14 0.03 0.17 -0.04 2.12 2.14 2qubK1 VAL 123 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.64 2qubK1 VAL 123 HG23 -0.55 -0.02 -0.16 -0.04 0.95 0.18 2qubK1 LEU 124 H -0.12 0.77 0.35 -0.55 8.37 8.83 2qubK1 LEU 124 HA 0.07 0.18 1.02 -0.75 4.35 4.87 2qubK1 LEU 124 HB2 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2qubK1 LEU 124 HB3 0.19 0.02 -0.21 -0.04 1.64 1.60 2qubK1 LEU 124 HG -0.02 -0.02 -0.62 -0.04 1.64 0.93 2qubK1 LEU 124 HD13 -0.23 0.03 -0.28 -0.04 0.93 0.41 2qubK1 LEU 124 HD23 -0.22 -0.02 -0.34 -0.04 0.89 0.27 2qubK1 GLY 125 H 0.22 0.65 0.36 -0.55 8.43 9.11 2qubK1 GLY 125 HA2 0.13 0.28 1.14 -0.51 4.01 5.05 2qubK1 GLY 125 HA3 -0.08 0.01 0.38 -0.51 4.01 3.81 2qubK1 LYS 126 H -0.37 0.54 0.36 -0.55 8.42 8.39 2qubK1 LYS 126 HA -0.43 0.41 1.00 -0.75 4.32 4.54 2qubK1 LYS 126 HB2 -1.89 0.00 -0.09 -0.04 1.87 -0.15 2qubK1 LYS 126 HB3 -0.67 -0.12 0.09 -0.04 1.79 1.04 2qubK1 LYS 126 HG2 -0.39 -0.01 -0.13 -0.04 1.46 0.89 2qubK1 LYS 126 HG3 -0.68 0.18 0.10 -0.04 1.46 1.02 2qubK1 LYS 126 HD2 -0.41 -0.05 -0.12 -0.04 1.69 1.06 2qubK1 LYS 126 HD3 -0.33 -0.02 -0.07 -0.04 1.68 1.22 2qubK1 LYS 126 HE2 -0.85 0.12 -0.04 -0.04 2.99 2.18 2qubK1 LYS 126 HE3 -1.22 -0.05 -0.12 -0.04 2.99 1.56 2qubK1 TYR 127 H -0.05 0.31 0.21 -0.55 8.29 8.21 2qubK1 TYR 127 HA -0.10 0.28 1.07 -0.75 4.56 5.05 2qubK1 TYR 127 HB2 -0.08 -0.01 -0.00 -0.04 3.06 2.92 2qubK1 TYR 127 HB3 -0.06 -0.07 -0.17 -0.04 2.98 2.65 2qubK1 TYR 127 HD2 -0.06 0.10 -0.36 -0.04 7.15 6.79 2qubK1 TYR 127 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.75 2qubK1 ASP 128 H 0.03 0.57 0.19 -0.55 8.40 8.64 2qubK1 ASP 128 HA -0.03 0.17 0.62 -0.75 4.63 4.64 2qubK1 ASP 128 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.72 2qubK1 ASP 128 HB3 -0.03 0.08 0.04 -0.04 2.70 2.74 2qubK1 SER 129 H -0.01 0.18 0.12 -0.55 8.46 8.19 2qubK1 SER 129 HA -0.01 0.09 0.66 -0.75 4.49 4.48 2qubK1 SER 129 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2qubK1 SER 129 HB3 -0.02 0.03 0.14 -0.04 3.93 4.05 2qubK1 GLU 130 H -0.00 0.20 0.23 -0.55 8.60 8.47 2qubK1 GLU 130 HA -0.00 0.03 0.30 -0.75 4.29 3.85 2qubK1 GLU 130 HB2 0.01 -0.04 -0.29 -0.04 2.09 1.72 2qubK1 GLU 130 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 2qubK1 GLU 130 HG2 -0.00 -0.09 0.11 -0.04 2.34 2.31 2qubK1 GLU 130 HG3 -0.00 0.31 0.23 -0.04 2.34 2.83 2qubK1 GLY 131 H 0.02 0.37 0.07 -0.55 8.43 8.35 2qubK1 GLY 131 HA2 -0.00 0.05 0.28 -0.51 4.01 3.82 2qubK1 GLY 131 HA3 -0.00 0.13 0.47 -0.51 4.01 4.10 2qubK1 ASN 132 H 0.06 -0.00 -0.28 -0.55 8.53 7.76 2qubK1 ASN 132 HA 0.11 0.14 0.62 -0.75 4.76 4.87 2qubK1 ASN 132 HB2 0.02 -0.12 -0.00 -0.04 2.88 2.74 2qubK1 ASN 132 HB3 0.03 0.18 -0.03 -0.04 2.79 2.93 2qubK1 ASN 132 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 2qubK1 ASN 132 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 2qubK1 LEU 133 H 0.07 0.15 0.20 -0.55 8.37 8.25 2qubK1 LEU 133 HA -0.50 0.12 0.62 -0.75 4.35 3.83 2qubK1 LEU 133 HB2 -0.21 -0.02 0.13 -0.04 1.64 1.50 2qubK1 LEU 133 HB3 -0.19 0.04 0.16 -0.04 1.64 1.60 2qubK1 LEU 133 HG -0.24 -0.01 -0.13 -0.04 1.64 1.22 2qubK1 LEU 133 HD13 -0.51 0.03 0.08 -0.04 0.93 0.49 2qubK1 LEU 133 HD23 -0.30 -0.00 -0.09 -0.04 0.89 0.45 2qubK1 THR 134 H -0.31 0.67 0.50 -0.55 8.28 8.59 2qubK1 THR 134 HA -0.08 0.22 0.96 -0.75 4.39 4.74 2qubK1 THR 134 HB -0.10 -0.05 -0.13 -0.04 4.32 4.00 2qubK1 THR 134 HG23 -0.19 0.02 -0.30 -0.04 1.22 0.71 2qubK1 ALA 135 H -0.22 0.22 0.36 -0.55 8.40 8.21 2qubK1 ALA 135 HA 0.01 0.25 0.68 -0.75 4.34 4.52 2qubK1 ALA 135 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.34 2qubK1 ILE 136 H 0.13 0.67 0.39 -0.55 8.25 8.90 2qubK1 ILE 136 HA 0.23 0.25 1.09 -0.75 4.18 5.00 2qubK1 ILE 136 HB 0.10 -0.01 0.04 -0.04 1.89 1.98 2qubK1 ILE 136 HG12 0.13 0.03 -0.01 -0.04 1.49 1.59 2qubK1 ILE 136 HG13 0.06 -0.06 -0.40 -0.04 1.21 0.78 2qubK1 ILE 136 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 2qubK1 ILE 136 HD13 0.17 -0.00 -0.12 -0.04 0.88 0.89 2qubK1 GLY 137 H 0.02 0.71 0.33 -0.55 8.43 8.95 2qubK1 GLY 137 HA2 -0.37 0.33 1.04 -0.51 4.01 4.50 2qubK1 GLY 137 HA3 -0.87 -0.04 0.26 -0.51 4.01 2.86 2qubK1 ILE 138 H -0.35 0.71 0.38 -0.55 8.25 8.45 2qubK1 ILE 138 HA -0.41 0.31 1.08 -0.75 4.18 4.40 2qubK1 ILE 138 HB -0.40 -0.01 0.15 -0.04 1.89 1.58 2qubK1 ILE 138 HG12 -0.32 0.01 -0.07 -0.04 1.49 1.08 2qubK1 ILE 138 HG13 -0.22 -0.04 -0.37 -0.04 1.21 0.54 2qubK1 ILE 138 HG23 -0.84 -0.01 -0.15 -0.04 0.93 -0.11 2qubK1 ILE 138 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.43 2qubK1 SER 139 H -0.47 0.59 0.31 -0.55 8.46 8.35 2qubK1 SER 139 HA -0.39 0.33 1.01 -0.75 4.49 4.70 2qubK1 SER 139 HB2 -0.28 -0.05 -0.31 -0.04 3.95 3.26 2qubK1 SER 139 HB3 -0.23 -0.09 0.02 -0.04 3.93 3.59 2qubK1 PHE 140 H -0.12 0.56 0.39 -0.55 8.34 8.62 2qubK1 PHE 140 HA -0.12 0.20 1.12 -0.75 4.62 5.07 2qubK1 PHE 140 HB2 -0.00 0.03 0.19 -0.04 3.15 3.32 2qubK1 PHE 140 HB3 0.08 0.05 0.08 -0.04 3.06 3.22 2qubK1 PHE 140 HD2 -0.09 0.09 -0.09 -0.04 7.28 7.14 2qubK1 PHE 140 HE2 -0.21 -0.01 -0.16 -0.04 7.38 6.96 2qubK1 PHE 140 HZ -0.20 -0.01 -0.13 -0.04 7.32 6.93 2qubK1 ARG 141 H 0.05 0.66 0.32 -0.55 8.46 8.94 2qubK1 ARG 141 HA -0.30 -0.03 0.56 -0.75 4.34 3.81 2qubK1 ARG 141 HB2 -0.14 -0.01 0.03 -0.04 1.90 1.73 2qubK1 ARG 141 HB3 -0.05 -0.02 0.16 -0.04 1.80 1.85 2qubK1 ARG 141 HG2 -0.25 0.24 -0.16 -0.04 1.67 1.45 2qubK1 ARG 141 HG3 -0.53 -0.11 -0.21 -0.04 1.67 0.78 2qubK1 ARG 141 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.07 2qubK1 ARG 141 HD3 -0.05 0.12 -0.07 -0.04 3.22 3.18 2qubK1 GLY 142 H -0.50 0.06 0.18 -0.55 8.43 7.63 2qubK1 GLY 142 HA2 0.07 -0.16 0.71 -0.51 4.01 4.13 2qubK1 GLY 142 HA3 0.22 0.05 0.50 -0.51 4.01 4.28 2qubK1 THR 143 H 0.22 -0.05 0.22 -0.55 8.28 8.12 2qubK1 THR 143 HA 0.12 0.07 0.49 -0.75 4.39 4.32 2qubK1 THR 143 HB 0.24 -0.02 0.17 -0.04 4.32 4.66 2qubK1 THR 143 HG23 0.10 0.01 -0.06 -0.04 1.22 1.23 2qubK1 SER 144 H 0.10 0.12 0.21 -0.55 8.46 8.34 2qubK1 SER 144 HA 0.09 -0.04 0.32 -0.75 4.49 4.10 2qubK1 SER 144 HB2 0.12 -0.07 0.23 -0.04 3.95 4.18 2qubK1 SER 144 HB3 0.16 0.03 0.27 -0.04 3.93 4.35 2qubK1 GLY 145 H 0.07 0.22 0.16 -0.55 8.43 8.33 2qubK1 GLY 145 HA2 0.01 0.19 0.53 -0.51 4.01 4.23 2qubK1 GLY 145 HA3 0.03 0.03 0.25 -0.51 4.01 3.81 2qubK1 PRO 146 HA -0.04 0.10 0.41 -0.51 4.44 4.40 2qubK1 PRO 146 HB2 0.03 -0.12 -0.02 -0.04 2.28 2.13 2qubK1 PRO 146 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2qubK1 PRO 146 HG2 0.15 0.06 0.05 -0.04 2.03 2.25 2qubK1 PRO 146 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 2qubK1 PRO 146 HD2 0.06 0.12 0.13 -0.04 3.68 3.94 2qubK1 PRO 146 HD3 -0.04 0.24 0.16 -0.04 3.65 3.96 2qubK1 ARG 147 H -0.01 0.17 0.22 -0.55 8.46 8.29 2qubK1 ARG 147 HA 0.02 0.15 0.50 -0.75 4.34 4.25 2qubK1 ARG 147 HB2 -0.01 -0.14 0.17 -0.04 1.90 1.87 2qubK1 ARG 147 HB3 -0.01 0.09 0.10 -0.04 1.80 1.94 2qubK1 ARG 147 HG2 0.02 0.23 0.15 -0.04 1.67 2.03 2qubK1 ARG 147 HG3 0.01 -0.07 0.14 -0.04 1.67 1.71 2qubK1 ARG 147 HD2 -0.01 -0.15 0.02 -0.04 3.22 3.03 2qubK1 ARG 147 HD3 -0.02 -0.03 -0.24 -0.04 3.22 2.89 2qubK1 GLU 148 H -0.01 0.02 -0.25 -0.55 8.60 7.81 2qubK1 GLU 148 HA -0.00 0.13 0.39 -0.75 4.29 4.04 2qubK1 GLU 148 HB2 -0.00 -0.04 0.01 -0.04 2.09 2.03 2qubK1 GLU 148 HB3 -0.01 0.05 0.08 -0.04 1.99 2.08 2qubK1 GLU 148 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2qubK1 GLU 148 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 2qubK1 SER 149 H 0.02 0.47 -0.46 -0.55 8.46 7.95 2qubK1 SER 149 HA 0.02 0.15 0.66 -0.75 4.49 4.57 2qubK1 SER 149 HB2 0.04 -0.08 0.16 -0.04 3.95 4.03 2qubK1 SER 149 HB3 0.03 0.08 -0.07 -0.04 3.93 3.93 2qubK1 LEU 150 H 0.02 0.43 -0.06 -0.55 8.37 8.21 2qubK1 LEU 150 HA 0.04 0.04 0.12 -0.75 4.35 3.80 2qubK1 LEU 150 HB2 0.03 0.15 0.17 -0.04 1.64 1.95 2qubK1 LEU 150 HB3 0.03 -0.02 0.18 -0.04 1.64 1.79 2qubK1 LEU 150 HG 0.04 -0.07 -0.19 -0.04 1.64 1.38 2qubK1 LEU 150 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 2qubK1 LEU 150 HD23 0.04 0.03 0.07 -0.04 0.89 0.98 2qubK1 ILE 151 H 0.02 0.15 -0.05 -0.55 8.25 7.82 2qubK1 ILE 151 HA 0.02 0.09 0.36 -0.75 4.18 3.90 2qubK1 ILE 151 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 2qubK1 ILE 151 HG12 0.01 0.03 0.03 -0.04 1.49 1.52 2qubK1 ILE 151 HG13 0.02 -0.03 0.06 -0.04 1.21 1.22 2qubK1 ILE 151 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2qubK1 ILE 151 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 2qubK1 GLY 152 H 0.02 0.13 -0.10 -0.55 8.43 7.93 2qubK1 GLY 152 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 2qubK1 GLY 152 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 2qubK1 ASP 153 H 0.04 0.51 -0.23 -0.55 8.40 8.17 2qubK1 ASP 153 HA 0.06 0.02 0.40 -0.75 4.63 4.35 2qubK1 ASP 153 HB2 0.07 0.06 0.07 -0.04 2.71 2.87 2qubK1 ASP 153 HB3 0.05 0.02 -0.02 -0.04 2.70 2.72 2qubK1 THR 154 H 0.04 0.57 -0.13 -0.55 8.28 8.21 2qubK1 THR 154 HA 0.06 -0.07 0.43 -0.75 4.39 4.05 2qubK1 THR 154 HB 0.03 0.11 0.19 -0.04 4.32 4.61 2qubK1 THR 154 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.09 2qubK1 ILE 155 H 0.02 0.60 -0.07 -0.55 8.25 8.24 2qubK1 ILE 155 HA 0.01 0.00 0.47 -0.75 4.18 3.90 2qubK1 ILE 155 HB 0.01 0.10 0.16 -0.04 1.89 2.12 2qubK1 ILE 155 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 2qubK1 ILE 155 HG13 0.01 0.18 0.10 -0.04 1.21 1.46 2qubK1 ILE 155 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 2qubK1 ILE 155 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2qubK1 GLY 156 H 0.03 0.51 -0.18 -0.55 8.43 8.25 2qubK1 GLY 156 HA2 0.01 -0.00 0.43 -0.51 4.01 3.94 2qubK1 GLY 156 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 2qubK1 ASP 157 H 0.05 0.53 -0.11 -0.55 8.40 8.33 2qubK1 ASP 157 HA 0.10 0.02 0.43 -0.75 4.63 4.42 2qubK1 ASP 157 HB2 0.07 0.10 0.22 -0.04 2.71 3.06 2qubK1 ASP 157 HB3 0.09 -0.11 0.07 -0.04 2.70 2.71 2qubK1 VAL 158 H 0.04 0.66 -0.05 -0.55 8.24 8.34 2qubK1 VAL 158 HA 0.05 -0.03 0.46 -0.75 4.13 3.85 2qubK1 VAL 158 HB 0.01 0.12 0.18 -0.04 2.12 2.38 2qubK1 VAL 158 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 2qubK1 VAL 158 HG23 0.00 0.04 0.04 -0.04 0.95 0.98 2qubK1 ILE 159 H 0.01 0.54 -0.16 -0.55 8.25 8.09 2qubK1 ILE 159 HA -0.01 0.01 0.53 -0.75 4.18 3.95 2qubK1 ILE 159 HB -0.01 0.18 0.18 -0.04 1.89 2.20 2qubK1 ILE 159 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 2qubK1 ILE 159 HG13 -0.01 0.10 0.07 -0.04 1.21 1.34 2qubK1 ILE 159 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2qubK1 ILE 159 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 2qubK1 ASN 160 H 0.04 0.43 -0.13 -0.55 8.53 8.32 2qubK1 ASN 160 HA 0.07 0.03 0.49 -0.75 4.76 4.60 2qubK1 ASN 160 HB2 0.13 0.12 0.21 -0.04 2.88 3.31 2qubK1 ASN 160 HB3 0.27 -0.07 0.02 -0.04 2.79 2.97 2qubK1 ASN 160 HD21 0.04 -0.05 0.03 -0.04 7.03 7.00 2qubK1 ASN 160 HD22 0.25 -0.05 -0.02 -0.04 7.74 7.87 2qubK1 ASP 161 H 0.05 0.64 -0.04 -0.55 8.40 8.50 2qubK1 ASP 161 HA 0.03 -0.03 0.39 -0.75 4.63 4.26 2qubK1 ASP 161 HB2 0.07 0.15 0.22 -0.04 2.71 3.11 2qubK1 ASP 161 HB3 0.09 -0.02 0.01 -0.04 2.70 2.74 2qubK1 LEU 162 H 0.03 0.66 -0.11 -0.55 8.37 8.40 2qubK1 LEU 162 HA 0.20 0.03 0.45 -0.75 4.35 4.28 2qubK1 LEU 162 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 2qubK1 LEU 162 HB3 0.05 -0.05 0.01 -0.04 1.64 1.62 2qubK1 LEU 162 HG 0.04 0.19 0.08 -0.04 1.64 1.91 2qubK1 LEU 162 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2qubK1 LEU 162 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 2qubK1 LEU 163 H -0.13 0.57 -0.14 -0.55 8.37 8.12 2qubK1 LEU 163 HA -0.19 -0.00 0.48 -0.75 4.35 3.88 2qubK1 LEU 163 HB2 -0.81 0.14 0.16 -0.04 1.64 1.09 2qubK1 LEU 163 HB3 -1.39 -0.07 0.03 -0.04 1.64 0.17 2qubK1 LEU 163 HG -0.19 0.07 0.06 -0.04 1.64 1.54 2qubK1 LEU 163 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.69 2qubK1 LEU 163 HD23 -0.16 -0.02 0.03 -0.04 0.89 0.70 2qubK1 ALA 164 H -0.10 0.46 -0.32 -0.55 8.40 7.89 2qubK1 ALA 164 HA 0.12 -0.09 0.38 -0.75 4.34 4.00 2qubK1 ALA 164 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 2qubK1 GLY 165 H -0.06 0.25 -0.36 -0.55 8.43 7.71 2qubK1 GLY 165 HA2 -0.28 0.10 0.62 -0.51 4.01 3.94 2qubK1 GLY 165 HA3 -0.43 0.00 0.26 -0.51 4.01 3.33 2qubK1 PHE 166 H 0.05 0.58 0.14 -0.55 8.34 8.56 2qubK1 PHE 166 HA -0.02 0.19 0.93 -0.75 4.62 4.97 2qubK1 PHE 166 HB2 -0.04 0.02 0.03 -0.04 3.15 3.11 2qubK1 PHE 166 HB3 -0.02 -0.05 0.13 -0.04 3.06 3.08 2qubK1 PHE 166 HD2 -0.02 0.07 0.03 -0.04 7.28 7.33 2qubK1 PHE 166 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.28 2qubK1 PHE 166 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 2qubK1 GLY 167 H -0.04 0.31 -0.07 -0.55 8.43 8.09 2qubK1 GLY 167 HA2 -0.00 0.07 0.59 -0.51 4.01 4.16 2qubK1 GLY 167 HA3 -0.11 0.01 0.44 -0.51 4.01 3.84 2qubK1 PRO 168 HA 0.04 0.03 0.39 -0.51 4.44 4.38 2qubK1 PRO 168 HB2 0.13 0.02 -0.09 -0.04 2.28 2.30 2qubK1 PRO 168 HB3 0.07 0.02 0.08 -0.04 2.02 2.16 2qubK1 PRO 168 HG2 0.15 0.02 0.05 -0.04 2.03 2.21 2qubK1 PRO 168 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 2qubK1 PRO 168 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2qubK1 PRO 168 HD3 -0.02 0.10 0.22 -0.04 3.65 3.91 2qubK1 LYS 169 H 0.04 0.09 0.18 -0.55 8.42 8.18 2qubK1 LYS 169 HA 0.04 0.08 0.56 -0.75 4.32 4.24 2qubK1 LYS 169 HB2 0.02 0.05 0.16 -0.04 1.87 2.07 2qubK1 LYS 169 HB3 0.03 -0.01 0.12 -0.04 1.79 1.88 2qubK1 LYS 169 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.32 2qubK1 LYS 169 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 2qubK1 LYS 169 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2qubK1 LYS 169 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2qubK1 LYS 169 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2qubK1 LYS 169 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2qubK1 GLY 170 H 0.05 0.14 0.17 -0.55 8.43 8.24 2qubK1 GLY 170 HA2 0.02 -0.04 0.32 -0.51 4.01 3.81 2qubK1 GLY 170 HA3 0.03 0.21 0.62 -0.51 4.01 4.36 2qubK1 TYR 171 H 0.18 0.51 -0.19 -0.55 8.29 8.24 2qubK1 TYR 171 HA 0.07 0.05 0.22 -0.75 4.56 4.14 2qubK1 TYR 171 HB2 0.05 0.15 0.01 -0.04 3.06 3.23 2qubK1 TYR 171 HB3 0.03 0.06 -0.00 -0.04 2.98 3.03 2qubK1 TYR 171 HD2 0.08 -0.01 -0.24 -0.04 7.15 6.94 2qubK1 TYR 171 HE2 0.10 0.01 -0.05 -0.04 6.85 6.87 2qubK1 ALA 172 H 0.16 0.20 -0.06 -0.55 8.40 8.16 2qubK1 ALA 172 HA 0.10 0.07 0.38 -0.75 4.34 4.13 2qubK1 ALA 172 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2qubK1 ASP 173 H 0.01 0.06 -0.36 -0.55 8.40 7.56 2qubK1 ASP 173 HA -0.04 0.04 0.28 -0.75 4.63 4.16 2qubK1 ASP 173 HB2 -0.02 0.10 0.05 -0.04 2.71 2.79 2qubK1 ASP 173 HB3 -0.06 0.03 -0.05 -0.04 2.70 2.58 2qubK1 GLY 174 H -0.07 0.41 -0.42 -0.55 8.43 7.80 2qubK1 GLY 174 HA2 -0.11 0.04 0.42 -0.51 4.01 3.85 2qubK1 GLY 174 HA3 -0.14 0.06 0.24 -0.51 4.01 3.66 2qubK1 TYR 175 H 0.00 0.47 -0.33 -0.55 8.29 7.88 2qubK1 TYR 175 HA -0.19 0.03 0.19 -0.75 4.56 3.83 2qubK1 TYR 175 HB2 -0.07 0.09 0.09 -0.04 3.06 3.13 2qubK1 TYR 175 HB3 -0.08 0.04 0.08 -0.04 2.98 2.97 2qubK1 TYR 175 HD2 0.04 0.00 -0.11 -0.04 7.15 7.04 2qubK1 TYR 175 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 2qubK1 THR 176 H 0.03 0.24 -0.17 -0.55 8.28 7.83 2qubK1 THR 176 HA -0.15 0.05 0.35 -0.75 4.39 3.89 2qubK1 THR 176 HB 0.00 0.05 -0.12 -0.04 4.32 4.21 2qubK1 THR 176 HG23 -0.04 0.00 -0.15 -0.04 1.22 0.99 2qubK1 LEU 177 H -0.04 0.22 -0.34 -0.55 8.37 7.67 2qubK1 LEU 177 HA 0.21 0.02 0.39 -0.75 4.35 4.21 2qubK1 LEU 177 HB2 -0.05 0.04 0.04 -0.04 1.64 1.62 2qubK1 LEU 177 HB3 -0.12 0.14 0.08 -0.04 1.64 1.69 2qubK1 LEU 177 HG -0.12 -0.01 -0.15 -0.04 1.64 1.31 2qubK1 LEU 177 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.65 2qubK1 LEU 177 HD23 -0.18 0.01 -0.03 -0.04 0.89 0.65 2qubK1 LYS 178 H -0.34 0.61 -0.13 -0.55 8.42 8.01 2qubK1 LYS 178 HA -0.29 0.05 0.48 -0.75 4.32 3.81 2qubK1 LYS 178 HB2 -1.21 0.11 0.03 -0.04 1.87 0.76 2qubK1 LYS 178 HB3 -0.97 -0.06 -0.03 -0.04 1.79 0.69 2qubK1 LYS 178 HG2 -0.27 -0.04 -0.03 -0.04 1.46 1.07 2qubK1 LYS 178 HG3 -0.32 0.10 0.01 -0.04 1.46 1.20 2qubK1 LYS 178 HD2 -0.31 0.02 -0.10 -0.04 1.69 1.26 2qubK1 LYS 178 HD3 -0.28 -0.01 -0.06 -0.04 1.68 1.29 2qubK1 LYS 178 HE2 -0.10 -0.03 -0.04 -0.04 2.99 2.79 2qubK1 LYS 178 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.78 2qubK1 ALA 179 H -0.53 0.54 -0.12 -0.55 8.40 7.75 2qubK1 ALA 179 HA -0.50 -0.08 0.64 -0.75 4.34 3.64 2qubK1 ALA 179 HB3 -0.84 0.01 0.09 -0.04 1.41 0.62 2qubK1 PHE 180 H -0.07 0.66 -0.08 -0.55 8.34 8.29 2qubK1 PHE 180 HA 0.04 0.13 0.87 -0.75 4.62 4.91 2qubK1 PHE 180 HB2 0.03 0.11 -0.03 -0.04 3.15 3.22 2qubK1 PHE 180 HB3 -0.03 -0.10 0.07 -0.04 3.06 2.96 2qubK1 PHE 180 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.09 2qubK1 PHE 180 HE2 0.13 0.03 -0.49 -0.04 7.38 7.01 2qubK1 PHE 180 HZ 0.06 -0.01 -0.67 -0.04 7.32 6.66 2qubK1 GLY 181 H 0.09 0.40 -0.07 -0.55 8.43 8.30 2qubK1 GLY 181 HA2 0.63 0.02 0.37 -0.51 4.01 4.52 2qubK1 GLY 181 HA3 0.23 0.17 0.38 -0.51 4.01 4.28 2qubK1 ASN 182 H 0.18 0.14 -0.16 -0.55 8.53 8.14 2qubK1 ASN 182 HA 0.21 0.11 0.47 -0.75 4.76 4.80 2qubK1 ASN 182 HB2 0.24 -0.01 0.06 -0.04 2.88 3.13 2qubK1 ASN 182 HB3 0.20 0.04 -0.00 -0.04 2.79 2.99 2qubK1 ASN 182 HD21 0.07 0.03 -0.02 -0.04 7.03 7.07 2qubK1 ASN 182 HD22 0.12 0.01 0.01 -0.04 7.74 7.83 2qubK1 LEU 183 H 0.21 0.09 -0.19 -0.55 8.37 7.93 2qubK1 LEU 183 HA -0.22 0.04 0.39 -0.75 4.35 3.81 2qubK1 LEU 183 HB2 -0.37 -0.00 0.06 -0.04 1.64 1.29 2qubK1 LEU 183 HB3 -0.03 0.10 0.08 -0.04 1.64 1.74 2qubK1 LEU 183 HG -0.50 0.01 -0.30 -0.04 1.64 0.81 2qubK1 LEU 183 HD13 -1.21 -0.00 -0.03 -0.04 0.93 -0.36 2qubK1 LEU 183 HD23 -0.61 0.01 -0.11 -0.04 0.89 0.14 2qubK1 LEU 184 H -0.04 0.62 -0.18 -0.55 8.37 8.23 2qubK1 LEU 184 HA -0.28 0.02 0.33 -0.75 4.35 3.67 2qubK1 LEU 184 HB2 -0.66 0.10 0.02 -0.04 1.64 1.06 2qubK1 LEU 184 HB3 -1.26 -0.03 -0.05 -0.04 1.64 0.26 2qubK1 LEU 184 HG -0.20 0.06 -0.02 -0.04 1.64 1.44 2qubK1 LEU 184 HD13 -0.45 -0.01 -0.17 -0.04 0.93 0.26 2qubK1 LEU 184 HD23 -0.52 -0.01 -0.10 -0.04 0.89 0.22 2qubK1 GLY 185 H 0.14 0.37 -0.30 -0.55 8.43 8.09 2qubK1 GLY 185 HA2 0.24 -0.00 0.52 -0.51 4.01 4.26 2qubK1 GLY 185 HA3 0.24 0.05 0.33 -0.51 4.01 4.12 2qubK1 ASP 186 H 0.05 0.45 -0.12 -0.55 8.40 8.23 2qubK1 ASP 186 HA 0.05 0.04 0.46 -0.75 4.63 4.42 2qubK1 ASP 186 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 2qubK1 ASP 186 HB3 0.05 0.19 0.02 -0.04 2.70 2.92 2qubK1 VAL 187 H -0.09 0.56 -0.07 -0.55 8.24 8.09 2qubK1 VAL 187 HA -0.04 0.03 0.39 -0.75 4.13 3.76 2qubK1 VAL 187 HB -0.05 0.07 0.06 -0.04 2.12 2.16 2qubK1 VAL 187 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.77 2qubK1 VAL 187 HG23 -0.29 0.05 -0.06 -0.04 0.95 0.61 2qubK1 ALA 188 H -0.09 0.46 -0.32 -0.55 8.40 7.90 2qubK1 ALA 188 HA -0.82 0.02 0.35 -0.75 4.34 3.14 2qubK1 ALA 188 HB3 -0.63 0.03 0.08 -0.04 1.41 0.86 2qubK1 LYS 189 H -0.10 0.40 -0.20 -0.55 8.42 7.97 2qubK1 LYS 189 HA -0.13 0.02 0.43 -0.75 4.32 3.89 2qubK1 LYS 189 HB2 0.02 0.15 0.15 -0.04 1.87 2.15 2qubK1 LYS 189 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 2qubK1 LYS 189 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 2qubK1 LYS 189 HG3 -0.02 0.19 0.09 -0.04 1.46 1.68 2qubK1 LYS 189 HD2 0.04 0.04 0.00 -0.04 1.69 1.73 2qubK1 LYS 189 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2qubK1 LYS 189 HE2 0.06 -0.00 -0.11 -0.04 2.99 2.90 2qubK1 LYS 189 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.93 2qubK1 PHE 190 H 0.12 0.51 -0.20 -0.55 8.34 8.22 2qubK1 PHE 190 HA 0.06 0.04 0.43 -0.75 4.62 4.39 2qubK1 PHE 190 HB2 0.01 0.07 0.09 -0.04 3.15 3.27 2qubK1 PHE 190 HB3 -0.04 0.09 0.15 -0.04 3.06 3.22 2qubK1 PHE 190 HD2 0.03 0.08 -0.10 -0.04 7.28 7.25 2qubK1 PHE 190 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.23 2qubK1 PHE 190 HZ -0.15 -0.04 -0.06 -0.04 7.32 7.03 2qubK1 ALA 191 H 0.05 0.66 -0.11 -0.55 8.40 8.45 2qubK1 ALA 191 HA -0.04 -0.00 0.35 -0.75 4.34 3.89 2qubK1 ALA 191 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 2qubK1 GLN 192 H -0.17 0.53 -0.24 -0.55 8.47 8.04 2qubK1 GLN 192 HA 0.04 0.15 0.41 -0.75 4.36 4.20 2qubK1 GLN 192 HB2 -0.10 0.10 0.15 -0.04 2.15 2.26 2qubK1 GLN 192 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.90 2qubK1 GLN 192 HG2 0.14 -0.02 0.05 -0.04 2.40 2.53 2qubK1 GLN 192 HG3 -0.34 0.16 0.07 -0.04 2.39 2.24 2qubK1 GLN 192 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 2qubK1 GLN 192 HE22 0.14 -0.01 0.00 -0.04 7.69 7.79 2qubK1 ALA 193 H -0.08 0.47 -0.28 -0.55 8.40 7.97 2qubK1 ALA 193 HA -0.11 -0.00 0.47 -0.75 4.34 3.94 2qubK1 ALA 193 HB3 -0.16 0.02 0.12 -0.04 1.41 1.35 2qubK1 HIS 194 H -0.06 0.37 -0.48 -0.55 8.41 7.69 2qubK1 HIS 194 HA -0.12 0.12 0.83 -0.75 4.63 4.70 2qubK1 HIS 194 HB2 -0.28 0.08 0.09 -0.04 3.26 3.11 2qubK1 HIS 194 HB3 -0.16 -0.04 0.18 -0.04 3.20 3.14 2qubK1 HIS 194 HD2 -0.09 -0.07 0.07 -0.04 6.97 6.83 2qubK1 HIS 194 HE1 -0.55 -0.01 -0.03 -0.04 7.75 7.11 2qubK1 GLY 195 H -0.03 0.39 -0.35 -0.55 8.43 7.90 2qubK1 GLY 195 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 2qubK1 GLY 195 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 2qubK1 LEU 196 H 0.04 0.46 -0.21 -0.55 8.37 8.11 2qubK1 LEU 196 HA 0.02 0.12 0.77 -0.75 4.35 4.51 2qubK1 LEU 196 HB2 0.09 -0.05 -0.11 -0.04 1.64 1.53 2qubK1 LEU 196 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 2qubK1 LEU 196 HG -0.00 0.06 -0.20 -0.04 1.64 1.46 2qubK1 LEU 196 HD13 -0.01 -0.03 -0.30 -0.04 0.93 0.55 2qubK1 LEU 196 HD23 -0.01 0.04 -0.20 -0.04 0.89 0.68 2qubK1 SER 197 H -0.00 0.11 0.11 -0.55 8.46 8.14 2qubK1 SER 197 HA -0.04 0.27 0.77 -0.75 4.49 4.74 2qubK1 SER 197 HB2 -0.15 -0.04 0.16 -0.04 3.95 3.88 2qubK1 SER 197 HB3 -0.03 0.11 -0.06 -0.04 3.93 3.90 2qubK1 GLY 198 H -0.67 0.22 0.14 -0.55 8.43 7.59 2qubK1 GLY 198 HA2 -0.65 0.04 0.28 -0.51 4.01 3.17 2qubK1 GLY 198 HA3 -0.49 0.20 0.35 -0.51 4.01 3.56 2qubK1 GLU 199 H -0.14 0.03 -0.29 -0.55 8.60 7.66 2qubK1 GLU 199 HA -0.02 0.31 0.45 -0.75 4.29 4.26 2qubK1 GLU 199 HB2 -0.03 -0.06 0.00 -0.04 2.09 1.96 2qubK1 GLU 199 HB3 0.00 0.00 0.11 -0.04 1.99 2.06 2qubK1 GLU 199 HG2 0.01 0.22 0.08 -0.04 2.34 2.61 2qubK1 GLU 199 HG3 -0.04 -0.13 0.01 -0.04 2.34 2.13 2qubK1 ASP 200 H -0.06 0.43 -0.50 -0.55 8.40 7.72 2qubK1 ASP 200 HA 0.01 0.14 0.75 -0.75 4.63 4.77 2qubK1 ASP 200 HB2 0.02 0.09 0.09 -0.04 2.71 2.87 2qubK1 ASP 200 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 2qubK1 VAL 201 H -0.02 0.39 -0.29 -0.55 8.24 7.78 2qubK1 VAL 201 HA 0.04 0.30 1.09 -0.75 4.13 4.80 2qubK1 VAL 201 HB 0.03 0.06 0.14 -0.04 2.12 2.31 2qubK1 VAL 201 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 2qubK1 VAL 201 HG23 0.16 -0.01 -0.19 -0.04 0.95 0.87 2qubK1 VAL 202 H -0.07 0.61 0.40 -0.55 8.24 8.64 2qubK1 VAL 202 HA -0.18 0.26 1.06 -0.75 4.13 4.52 2qubK1 VAL 202 HB -0.05 0.02 0.04 -0.04 2.12 2.08 2qubK1 VAL 202 HG13 -0.25 -0.01 0.02 -0.04 0.97 0.69 2qubK1 VAL 202 HG23 -0.20 -0.01 -0.12 -0.04 0.95 0.58 2qubK1 VAL 203 H -0.27 0.83 0.35 -0.55 8.24 8.60 2qubK1 VAL 203 HA -0.26 0.24 1.09 -0.75 4.13 4.44 2qubK1 VAL 203 HB -0.25 -0.01 0.06 -0.04 2.12 1.88 2qubK1 VAL 203 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2qubK1 VAL 203 HG23 -0.33 -0.01 -0.22 -0.04 0.95 0.35 2qubK1 SER 204 H -0.22 0.62 0.42 -0.55 8.46 8.74 2qubK1 SER 204 HA -0.01 0.34 0.89 -0.75 4.49 4.95 2qubK1 SER 204 HB2 -0.12 -0.03 -0.15 -0.04 3.95 3.60 2qubK1 SER 204 HB3 -0.11 -0.06 0.04 -0.04 3.93 3.77 2qubK1 GLY 205 H 0.16 0.25 0.26 -0.55 8.43 8.55 2qubK1 GLY 205 HA2 0.04 0.07 0.45 -0.51 4.01 4.05 2qubK1 GLY 205 HA3 0.12 0.19 0.51 -0.51 4.01 4.33 2qubK1 HIS 206 H 0.12 0.31 0.19 -0.55 8.41 8.49 2qubK1 HIS 206 HA 0.05 0.42 0.94 -0.75 4.63 5.29 2qubK1 HIS 206 HB2 -0.06 0.03 -0.08 -0.04 3.26 3.11 2qubK1 HIS 206 HB3 0.16 -0.00 0.11 -0.04 3.20 3.43 2qubK1 HIS 206 HD2 -0.83 -0.02 -0.07 -0.04 6.97 6.00 2qubK1 HIS 206 HE1 -0.92 0.07 0.02 -0.04 7.75 6.88 2qubK1 SER 207 H -0.33 0.69 0.21 -0.55 8.46 8.49 2qubK1 SER 207 HA -0.06 0.44 0.43 -0.75 4.49 4.55 2qubK1 SER 207 HB2 -0.22 0.07 -0.08 -0.04 3.95 3.68 2qubK1 SER 207 HB3 0.18 -0.09 0.34 -0.04 3.93 4.32 2qubK1 LEU 208 H 0.10 0.09 0.33 -0.55 8.37 8.33 2qubK1 LEU 208 HA -0.07 0.07 0.58 -0.75 4.35 4.18 2qubK1 LEU 208 HB2 0.02 0.02 0.19 -0.04 1.64 1.82 2qubK1 LEU 208 HB3 0.05 -0.07 0.18 -0.04 1.64 1.76 2qubK1 LEU 208 HG -0.16 0.07 -0.13 -0.04 1.64 1.38 2qubK1 LEU 208 HD13 -0.41 -0.01 0.02 -0.04 0.93 0.48 2qubK1 LEU 208 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 2qubK1 GLY 209 H 0.05 0.40 -0.30 -0.55 8.43 8.03 2qubK1 GLY 209 HA2 0.12 0.09 0.19 -0.51 4.01 3.89 2qubK1 GLY 209 HA3 0.09 0.16 -0.07 -0.51 4.01 3.68 2qubK1 GLY 210 H 0.02 0.11 -1.00 -0.55 8.43 7.02 2qubK1 GLY 210 HA2 0.06 0.09 0.36 -0.51 4.01 4.01 2qubK1 GLY 210 HA3 0.02 0.11 0.08 -0.51 4.01 3.72 2qubK1 LEU 211 H -0.04 0.58 -0.16 -0.55 8.37 8.20 2qubK1 LEU 211 HA -0.05 0.00 0.48 -0.75 4.35 4.02 2qubK1 LEU 211 HB2 -0.08 -0.01 0.13 -0.04 1.64 1.63 2qubK1 LEU 211 HB3 -0.18 0.22 0.15 -0.04 1.64 1.79 2qubK1 LEU 211 HG -0.08 -0.06 -0.03 -0.04 1.64 1.43 2qubK1 LEU 211 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.79 2qubK1 LEU 211 HD23 -0.27 -0.00 -0.24 -0.04 0.89 0.33 2qubK1 ALA 212 H -0.10 0.45 -0.40 -0.55 8.40 7.81 2qubK1 ALA 212 HA -0.10 -0.06 0.28 -0.75 4.34 3.72 2qubK1 ALA 212 HB3 -0.37 0.06 0.02 -0.04 1.41 1.09 2qubK1 VAL 213 H 0.04 0.34 -0.46 -0.55 8.24 7.61 2qubK1 VAL 213 HA 0.23 0.04 0.36 -0.75 4.13 4.01 2qubK1 VAL 213 HB 0.08 0.10 0.02 -0.04 2.12 2.28 2qubK1 VAL 213 HG13 0.20 -0.00 -0.37 -0.04 0.97 0.75 2qubK1 VAL 213 HG23 0.20 0.08 -0.24 -0.04 0.95 0.96 2qubK1 ASN 214 H 0.00 0.50 -0.20 -0.55 8.53 8.29 2qubK1 ASN 214 HA -0.03 0.04 0.35 -0.75 4.76 4.37 2qubK1 ASN 214 HB2 -0.01 0.13 0.01 -0.04 2.88 2.96 2qubK1 ASN 214 HB3 0.02 -0.11 -0.20 -0.04 2.79 2.46 2qubK1 ASN 214 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 2qubK1 ASN 214 HD22 0.01 0.38 -0.04 -0.04 7.74 8.05 2qubK1 SER 215 H -0.06 0.57 -0.30 -0.55 8.46 8.12 2qubK1 SER 215 HA -0.09 0.01 0.41 -0.75 4.49 4.05 2qubK1 SER 215 HB2 -0.02 0.16 0.02 -0.04 3.95 4.07 2qubK1 SER 215 HB3 -0.05 0.04 0.12 -0.04 3.93 4.00 2qubK1 MET 216 H -0.07 0.68 -0.12 -0.55 8.47 8.41 2qubK1 MET 216 HA 0.15 -0.06 0.33 -0.75 4.52 4.20 2qubK1 MET 216 HB2 0.02 -0.01 0.05 -0.04 2.15 2.16 2qubK1 MET 216 HB3 0.16 0.15 0.07 -0.04 2.03 2.37 2qubK1 MET 216 HG2 0.19 0.04 -0.30 -0.04 2.63 2.53 2qubK1 MET 216 HG3 -0.13 -0.08 -0.10 -0.04 2.56 2.20 2qubK1 MET 216 HE3 -1.00 0.00 -0.13 -0.04 2.10 0.93 2qubK1 ALA 217 H -0.30 0.50 -0.30 -0.55 8.40 7.75 2qubK1 ALA 217 HA -0.56 0.07 0.33 -0.75 4.34 3.43 2qubK1 ALA 217 HB3 -0.71 0.02 -0.00 -0.04 1.41 0.68 2qubK1 ALA 218 H -0.48 0.50 -0.25 -0.55 8.40 7.63 2qubK1 ALA 218 HA -1.65 -0.01 0.41 -0.75 4.34 2.34 2qubK1 ALA 218 HB3 -0.42 0.02 0.12 -0.04 1.41 1.09 2qubK1 GLN 219 H -0.12 0.43 -0.47 -0.55 8.47 7.76 2qubK1 GLN 219 HA -0.12 0.09 0.77 -0.75 4.36 4.35 2qubK1 GLN 219 HB2 0.14 0.11 0.01 -0.04 2.15 2.37 2qubK1 GLN 219 HB3 -0.26 -0.14 0.08 -0.04 2.02 1.66 2qubK1 GLN 219 HG2 -0.08 0.24 -0.03 -0.04 2.40 2.49 2qubK1 GLN 219 HG3 -0.03 -0.16 -0.04 -0.04 2.39 2.11 2qubK1 GLN 219 HE21 -0.09 -0.08 -0.15 -0.04 6.97 6.60 2qubK1 GLN 219 HE22 -0.09 0.45 -0.18 -0.04 7.69 7.83 2qubK1 SER 220 H -0.00 0.50 -0.27 -0.55 8.46 8.14 2qubK1 SER 220 HA 0.47 -0.00 0.09 -0.75 4.49 4.30 2qubK1 SER 220 HB2 0.40 -0.14 -0.41 -0.04 3.95 3.76 2qubK1 SER 220 HB3 0.31 0.10 -0.07 -0.04 3.93 4.23 2qubK1 ASP 221 H 0.05 0.18 -0.21 -0.55 8.40 7.87 2qubK1 ASP 221 HA 0.10 0.11 0.58 -0.75 4.63 4.66 2qubK1 ASP 221 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 2qubK1 ASP 221 HB3 0.05 -0.01 -0.00 -0.04 2.70 2.69 2qubK1 ALA 222 H -0.02 0.13 -0.23 -0.55 8.40 7.74 2qubK1 ALA 222 HA -0.02 0.17 0.60 -0.75 4.34 4.34 2qubK1 ALA 222 HB3 -0.07 0.00 0.01 -0.04 1.41 1.31 2qubK1 ASN 223 H -0.12 0.41 0.02 -0.55 8.53 8.29 2qubK1 ASN 223 HA -0.33 0.14 0.80 -0.75 4.76 4.63 2qubK1 ASN 223 HB2 -1.14 0.21 0.03 -0.04 2.88 1.93 2qubK1 ASN 223 HB3 -2.01 -0.07 0.03 -0.04 2.79 0.70 2qubK1 ASN 223 HD21 -0.30 -0.02 -0.03 -0.04 7.03 6.64 2qubK1 ASN 223 HD22 -0.37 0.25 0.11 -0.04 7.74 7.68 2qubK1 TRP 224 H -0.42 0.17 0.14 -0.55 7.97 7.31 2qubK1 TRP 224 HA 0.08 0.07 0.32 -0.75 4.62 4.33 2qubK1 TRP 224 HB2 0.31 0.05 -0.06 -0.04 3.23 3.49 2qubK1 TRP 224 HB3 0.20 0.06 0.10 -0.04 3.23 3.54 2qubK1 TRP 224 HD1 0.11 0.00 -0.01 -0.04 7.22 7.28 2qubK1 TRP 224 HE1 0.06 0.27 0.13 -0.04 10.20 10.63 2qubK1 TRP 224 HE3 0.28 0.07 -0.30 -0.04 7.59 7.60 2qubK1 TRP 224 HZ2 0.00 -0.03 -0.13 -0.04 7.44 7.24 2qubK1 TRP 224 HZ3 0.04 0.13 -0.28 -0.04 7.13 6.98 2qubK1 TRP 224 HH2 -0.03 -0.03 -0.17 -0.04 7.19 6.91 2qubK1 GLY 225 H 0.07 0.10 -0.32 -0.55 8.43 7.73 2qubK1 GLY 225 HA2 0.07 0.05 0.20 -0.51 4.01 3.82 2qubK1 GLY 225 HA3 0.12 0.05 0.29 -0.51 4.01 3.96 2qubK1 GLY 226 H 0.19 0.40 -0.63 -0.55 8.43 7.84 2qubK1 GLY 226 HA2 0.17 0.28 0.24 -0.51 4.01 4.19 2qubK1 GLY 226 HA3 0.11 0.06 0.46 -0.51 4.01 4.13 2qubK1 PHE 227 H 0.32 0.50 -0.30 -0.55 8.34 8.31 2qubK1 PHE 227 HA -0.03 0.04 0.26 -0.75 4.62 4.13 2qubK1 PHE 227 HB2 -0.07 0.10 0.11 -0.04 3.15 3.25 2qubK1 PHE 227 HB3 -0.31 -0.03 0.10 -0.04 3.06 2.77 2qubK1 PHE 227 HD2 -0.84 0.01 -0.11 -0.04 7.28 6.29 2qubK1 PHE 227 HE2 -0.19 0.07 -0.13 -0.04 7.38 7.10 2qubK1 PHE 227 HZ -0.10 0.06 -0.43 -0.04 7.32 6.81 2qubK1 TYR 228 H 0.38 0.16 -0.26 -0.55 8.29 8.03 2qubK1 TYR 228 HA -0.04 0.12 0.55 -0.75 4.56 4.44 2qubK1 TYR 228 HB2 0.29 0.04 -0.07 -0.04 3.06 3.28 2qubK1 TYR 228 HB3 0.17 0.01 0.05 -0.04 2.98 3.17 2qubK1 TYR 228 HD2 0.08 0.03 -0.10 -0.04 7.15 7.12 2qubK1 TYR 228 HE2 -0.27 0.02 -0.14 -0.04 6.85 6.42 2qubK1 ALA 229 H 0.14 0.53 -0.43 -0.55 8.40 8.09 2qubK1 ALA 229 HA 0.22 -0.01 0.16 -0.75 4.34 3.96 2qubK1 ALA 229 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 2qubK1 GLN 230 H 0.04 0.09 -0.29 -0.55 8.47 7.76 2qubK1 GLN 230 HA 0.12 0.26 0.82 -0.75 4.36 4.81 2qubK1 GLN 230 HB2 -0.02 -0.09 0.01 -0.04 2.15 2.00 2qubK1 GLN 230 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 2qubK1 GLN 230 HG2 0.02 -0.03 -0.09 -0.04 2.40 2.26 2qubK1 GLN 230 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.31 2qubK1 GLN 230 HE21 0.05 0.02 -0.08 -0.04 6.97 6.92 2qubK1 GLN 230 HE22 0.04 -0.04 -0.13 -0.04 7.69 7.52 2qubK1 SER 231 H 0.14 0.34 -0.46 -0.55 8.46 7.93 2qubK1 SER 231 HA -0.05 0.26 0.57 -0.75 4.49 4.51 2qubK1 SER 231 HB2 -0.27 0.04 -0.01 -0.04 3.95 3.67 2qubK1 SER 231 HB3 -0.27 -0.02 0.03 -0.04 3.93 3.63 2qubK1 ASN 232 H -0.19 0.64 0.30 -0.55 8.53 8.74 2qubK1 ASN 232 HA 0.11 0.15 0.72 -0.75 4.76 5.00 2qubK1 ASN 232 HB2 -0.15 -0.04 0.33 -0.04 2.88 2.98 2qubK1 ASN 232 HB3 -0.28 -0.06 0.06 -0.04 2.79 2.46 2qubK1 ASN 232 HD21 0.02 0.25 0.12 -0.04 7.03 7.38 2qubK1 ASN 232 HD22 -0.03 0.26 0.03 -0.04 7.74 7.95 2qubK1 TYR 233 H 0.27 0.41 0.25 -0.55 8.29 8.67 2qubK1 TYR 233 HA -0.05 0.18 0.90 -0.75 4.56 4.84 2qubK1 TYR 233 HB2 0.13 0.21 0.13 -0.04 3.06 3.49 2qubK1 TYR 233 HB3 0.05 -0.10 -0.10 -0.04 2.98 2.79 2qubK1 TYR 233 HD2 0.10 0.12 -0.05 -0.04 7.15 7.28 2qubK1 TYR 233 HE2 0.06 0.04 -0.13 -0.04 6.85 6.78 2qubK1 VAL 234 H -0.08 0.74 0.36 -0.55 8.24 8.71 2qubK1 VAL 234 HA -0.14 0.20 1.06 -0.75 4.13 4.49 2qubK1 VAL 234 HB -0.21 -0.04 0.18 -0.04 2.12 2.00 2qubK1 VAL 234 HG13 -0.47 -0.01 -0.09 -0.04 0.97 0.35 2qubK1 VAL 234 HG23 -0.29 0.02 -0.23 -0.04 0.95 0.40 2qubK1 ALA 235 H -0.14 0.68 0.32 -0.55 8.40 8.71 2qubK1 ALA 235 HA -0.08 0.14 0.95 -0.75 4.34 4.60 2qubK1 ALA 235 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 2qubK1 PHE 236 H 0.09 0.65 0.42 -0.55 8.34 8.95 2qubK1 PHE 236 HA -0.01 0.43 1.17 -0.75 4.62 5.46 2qubK1 PHE 236 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.14 2qubK1 PHE 236 HB3 -0.07 -0.02 0.06 -0.04 3.06 2.99 2qubK1 PHE 236 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.19 2qubK1 PHE 236 HE2 -0.16 0.01 -0.23 -0.04 7.38 6.95 2qubK1 PHE 236 HZ -0.88 0.06 -0.10 -0.04 7.32 6.36 2qubK1 ALA 237 H -0.01 0.68 0.36 -0.55 8.40 8.88 2qubK1 ALA 237 HA 0.10 0.09 0.33 -0.75 4.34 4.11 2qubK1 ALA 237 HB3 -0.46 -0.02 0.08 -0.04 1.41 0.96 2qubK1 SER 238 H 0.23 0.12 -0.36 -0.55 8.46 7.91 2qubK1 SER 238 HA 0.02 0.12 0.47 -0.75 4.49 4.34 2qubK1 SER 238 HB2 0.04 -0.09 -0.23 -0.04 3.95 3.64 2qubK1 SER 238 HB3 0.08 0.10 -0.05 -0.04 3.93 4.02 2qubK1 PRO 239 HA -0.09 0.15 0.80 -0.51 4.44 4.78 2qubK1 PRO 239 HB2 -0.10 0.02 -0.01 -0.04 2.28 2.15 2qubK1 PRO 239 HB3 -0.09 0.11 0.15 -0.04 2.02 2.15 2qubK1 PRO 239 HG2 -0.06 -0.00 0.02 -0.04 2.03 1.95 2qubK1 PRO 239 HG3 -0.05 0.00 0.02 -0.04 2.03 1.96 2qubK1 PRO 239 HD2 -0.03 0.00 0.19 -0.04 3.68 3.80 2qubK1 PRO 239 HD3 -0.03 0.13 0.12 -0.04 3.65 3.83 2qubK1 THR 240 H -0.05 0.00 -0.21 -0.55 8.28 7.47 2qubK1 THR 240 HA -0.11 0.37 0.78 -0.75 4.39 4.67 2qubK1 THR 240 HB -0.04 0.08 -0.05 -0.04 4.32 4.26 2qubK1 THR 240 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.98 2qubK1 GLN 241 H -0.11 0.52 0.18 -0.55 8.47 8.52 2qubK1 GLN 241 HA -0.04 0.15 0.64 -0.75 4.36 4.35 2qubK1 GLN 241 HB2 -0.21 -0.10 0.03 -0.04 2.15 1.83 2qubK1 GLN 241 HB3 -0.11 0.00 -0.08 -0.04 2.02 1.80 2qubK1 GLN 241 HG2 -0.35 -0.05 -0.11 -0.04 2.40 1.85 2qubK1 GLN 241 HG3 -0.20 0.16 -0.37 -0.04 2.39 1.95 2qubK1 GLN 241 HE21 -0.32 0.65 0.01 -0.04 6.97 7.27 2qubK1 GLN 241 HE22 -0.29 -0.02 -0.39 -0.04 7.69 6.94 2qubK1 TYR 242 H 0.08 0.25 0.02 -0.55 8.29 8.09 2qubK1 TYR 242 HA -0.05 0.11 0.83 -0.75 4.56 4.70 2qubK1 TYR 242 HB2 -0.06 0.05 0.01 -0.04 3.06 3.02 2qubK1 TYR 242 HB3 -0.08 0.02 0.15 -0.04 2.98 3.03 2qubK1 TYR 242 HD2 -0.07 -0.03 -0.05 -0.04 7.15 6.96 2qubK1 TYR 242 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.77 2qubK1 GLU 243 H -0.40 0.10 0.10 -0.55 8.60 7.85 2qubK1 GLU 243 HA -0.20 0.25 0.83 -0.75 4.29 4.42 2qubK1 GLU 243 HB2 -0.13 0.02 0.00 -0.04 2.09 1.95 2qubK1 GLU 243 HB3 -0.09 0.02 0.08 -0.04 1.99 1.96 2qubK1 GLU 243 HG2 -0.06 0.13 -0.21 -0.04 2.34 2.16 2qubK1 GLU 243 HG3 -0.10 -0.07 -0.45 -0.04 2.34 1.68 2qubK1 ALA 244 H -0.90 0.01 0.08 -0.55 8.40 7.05 2qubK1 ALA 244 HA -0.20 0.07 0.56 -0.75 4.34 4.02 2qubK1 ALA 244 HB3 -0.20 0.03 0.11 -0.04 1.41 1.30 2qubK1 GLY 245 H -0.09 0.15 0.21 -0.55 8.43 8.16 2qubK1 GLY 245 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 2qubK1 GLY 245 HA3 0.02 0.19 0.65 -0.51 4.01 4.35 2qubK1 GLY 246 H -0.11 0.28 -0.30 -0.55 8.43 7.75 2qubK1 GLY 246 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 2qubK1 GLY 246 HA3 -0.05 0.04 0.37 -0.51 4.01 3.86 2qubK1 LYS 247 H 0.02 0.05 -0.28 -0.55 8.42 7.66 2qubK1 LYS 247 HA 0.15 0.18 0.42 -0.75 4.32 4.31 2qubK1 LYS 247 HB2 0.15 -0.07 -0.03 -0.04 1.87 1.87 2qubK1 LYS 247 HB3 0.18 0.03 0.03 -0.04 1.79 1.99 2qubK1 LYS 247 HG2 0.16 0.12 -0.03 -0.04 1.46 1.66 2qubK1 LYS 247 HG3 0.15 -0.08 -0.14 -0.04 1.46 1.35 2qubK1 LYS 247 HD2 0.17 -0.07 -0.03 -0.04 1.69 1.72 2qubK1 LYS 247 HD3 0.15 0.10 0.06 -0.04 1.68 1.94 2qubK1 LYS 247 HE2 0.21 -0.04 0.02 -0.04 2.99 3.14 2qubK1 LYS 247 HE3 0.13 -0.10 0.02 -0.04 2.99 3.01 2qubK1 VAL 248 H 0.10 0.06 -0.07 -0.55 8.24 7.77 2qubK1 VAL 248 HA 0.30 0.38 1.02 -0.75 4.13 5.07 2qubK1 VAL 248 HB 0.09 0.01 0.05 -0.04 2.12 2.22 2qubK1 VAL 248 HG13 0.09 -0.03 -0.29 -0.04 0.97 0.70 2qubK1 VAL 248 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.80 2qubK1 ILE 249 H 0.21 0.55 0.37 -0.55 8.25 8.83 2qubK1 ILE 249 HA 0.14 0.31 1.00 -0.75 4.18 4.87 2qubK1 ILE 249 HB 0.32 0.02 0.10 -0.04 1.89 2.29 2qubK1 ILE 249 HG12 0.13 -0.13 -0.21 -0.04 1.49 1.24 2qubK1 ILE 249 HG13 0.15 0.14 0.08 -0.04 1.21 1.54 2qubK1 ILE 249 HG23 0.05 0.01 0.13 -0.04 0.93 1.08 2qubK1 ILE 249 HD13 0.23 0.06 -0.06 -0.04 0.88 1.07 2qubK1 ASN 250 H 0.11 0.77 0.19 -0.55 8.53 9.05 2qubK1 ASN 250 HA 0.06 0.19 0.98 -0.75 4.76 5.23 2qubK1 ASN 250 HB2 0.12 -0.01 -0.09 -0.04 2.88 2.85 2qubK1 ASN 250 HB3 0.29 -0.01 -0.07 -0.04 2.79 2.95 2qubK1 ASN 250 HD21 0.02 -0.12 -0.04 -0.04 7.03 6.85 2qubK1 ASN 250 HD22 0.03 -0.02 -0.15 -0.04 7.74 7.56 2qubK1 ILE 251 H -0.08 0.73 0.38 -0.55 8.25 8.73 2qubK1 ILE 251 HA 0.09 0.11 0.88 -0.75 4.18 4.50 2qubK1 ILE 251 HB -0.29 -0.00 0.11 -0.04 1.89 1.67 2qubK1 ILE 251 HG12 0.21 0.05 -0.08 -0.04 1.49 1.63 2qubK1 ILE 251 HG13 0.03 -0.05 -0.35 -0.04 1.21 0.79 2qubK1 ILE 251 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.95 2qubK1 ILE 251 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.71 2qubK1 GLY 252 H -0.30 0.43 0.32 -0.55 8.43 8.34 2qubK1 GLY 252 HA2 -0.27 -0.01 0.51 -0.51 4.01 3.72 2qubK1 GLY 252 HA3 -1.74 0.03 0.38 -0.51 4.01 2.17 2qubK1 TYR 253 H -0.16 0.09 0.18 -0.55 8.29 7.85 2qubK1 TYR 253 HA -0.08 0.28 0.80 -0.75 4.56 4.80 2qubK1 TYR 253 HB2 -0.08 0.01 0.13 -0.04 3.06 3.07 2qubK1 TYR 253 HB3 -0.11 -0.16 0.05 -0.04 2.98 2.72 2qubK1 TYR 253 HD2 -0.33 0.09 -0.25 -0.04 7.15 6.61 2qubK1 TYR 253 HE2 -0.37 -0.00 -0.30 -0.04 6.85 6.14 2qubK1 GLU 254 H 0.18 0.75 0.32 -0.55 8.60 9.30 2qubK1 GLU 254 HA 0.33 0.18 0.25 -0.75 4.29 4.29 2qubK1 GLU 254 HB2 0.13 0.07 0.10 -0.04 2.09 2.34 2qubK1 GLU 254 HB3 0.18 0.04 0.02 -0.04 1.99 2.18 2qubK1 GLU 254 HG2 0.11 -0.08 -0.14 -0.04 2.34 2.19 2qubK1 GLU 254 HG3 0.09 0.05 -0.25 -0.04 2.34 2.19 2qubK1 ASN 255 H 0.09 -0.07 -0.16 -0.55 8.53 7.84 2qubK1 ASN 255 HA 0.11 0.32 0.71 -0.75 4.76 5.14 2qubK1 ASN 255 HB2 0.26 -0.01 0.15 -0.04 2.88 3.25 2qubK1 ASN 255 HB3 0.12 0.09 0.02 -0.04 2.79 2.99 2qubK1 ASN 255 HD21 -0.34 0.32 0.18 -0.04 7.03 7.14 2qubK1 ASN 255 HD22 0.08 -0.04 0.06 -0.04 7.74 7.81 2qubK1 ASP 256 H 0.24 0.44 -0.51 -0.55 8.40 8.03 2qubK1 ASP 256 HA 0.05 0.08 0.64 -0.75 4.63 4.65 2qubK1 ASP 256 HB2 0.29 0.01 -0.00 -0.04 2.71 2.97 2qubK1 ASP 256 HB3 0.32 0.24 0.21 -0.04 2.70 3.43 2qubK1 PRO 257 HA 0.11 0.23 0.16 -0.51 4.44 4.43 2qubK1 PRO 257 HB2 -0.33 -0.03 -0.17 -0.04 2.28 1.70 2qubK1 PRO 257 HB3 -0.74 0.02 -0.18 -0.04 2.02 1.08 2qubK1 PRO 257 HG2 -0.99 -0.06 -0.07 -0.04 2.03 0.87 2qubK1 PRO 257 HG3 -0.54 0.02 -0.25 -0.04 2.03 1.22 2qubK1 PRO 257 HD2 -0.29 -0.06 0.15 -0.04 3.68 3.44 2qubK1 PRO 257 HD3 -0.21 0.38 0.15 -0.04 3.65 3.93 2qubK1 VAL 258 H -0.46 -0.01 -0.30 -0.55 8.24 6.93 2qubK1 VAL 258 HA -0.28 0.12 0.55 -0.75 4.13 3.76 2qubK1 VAL 258 HB -0.57 -0.02 0.00 -0.04 2.12 1.50 2qubK1 VAL 258 HG13 -0.21 -0.02 -0.04 -0.04 0.97 0.65 2qubK1 VAL 258 HG23 -1.56 -0.01 0.02 -0.04 0.95 -0.64 2qubK1 PHE 259 H 0.21 0.18 -0.34 -0.55 8.34 7.84 2qubK1 PHE 259 HA 0.02 0.01 -0.03 -0.75 4.62 3.87 2qubK1 PHE 259 HB2 0.16 -0.23 0.05 -0.04 3.15 3.08 2qubK1 PHE 259 HB3 0.15 0.34 0.10 -0.04 3.06 3.61 2qubK1 PHE 259 HD2 0.10 0.05 -0.25 -0.04 7.28 7.13 2qubK1 PHE 259 HE2 0.08 0.05 -0.30 -0.04 7.38 7.17 2qubK1 PHE 259 HZ 0.09 0.10 -0.13 -0.04 7.32 7.34 2qubK1 ARG 260 H -0.16 0.56 0.26 -0.55 8.46 8.56 2qubK1 ARG 260 HA -0.26 0.01 0.21 -0.75 4.34 3.54 2qubK1 ARG 260 HB2 -0.11 0.33 0.14 -0.04 1.90 2.22 2qubK1 ARG 260 HB3 -0.05 -0.06 0.12 -0.04 1.80 1.78 2qubK1 ARG 260 HG2 -0.47 -0.11 -0.12 -0.04 1.67 0.93 2qubK1 ARG 260 HG3 -1.77 -0.13 -0.40 -0.04 1.67 -0.67 2qubK1 ARG 260 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.00 2qubK1 ARG 260 HD3 -0.47 -0.09 -0.18 -0.04 3.22 2.44 2qubK1 ALA 261 H -0.21 0.27 -0.15 -0.55 8.40 7.76 2qubK1 ALA 261 HA -1.41 0.11 0.32 -0.75 4.34 2.60 2qubK1 ALA 261 HB3 -0.24 -0.01 0.13 -0.04 1.41 1.24 2qubK1 LEU 262 H -0.19 0.48 -0.08 -0.55 8.37 8.03 2qubK1 LEU 262 HA -0.13 0.15 0.76 -0.75 4.35 4.37 2qubK1 LEU 262 HB2 -0.12 0.05 -0.27 -0.04 1.64 1.26 2qubK1 LEU 262 HB3 -0.10 -0.11 -0.54 -0.04 1.64 0.85 2qubK1 LEU 262 HG -0.14 -0.08 -0.24 -0.04 1.64 1.14 2qubK1 LEU 262 HD13 -0.09 -0.00 -0.25 -0.04 0.93 0.54 2qubK1 LEU 262 HD23 -0.17 0.00 -0.27 -0.04 0.89 0.41 2qubK1 ASP 263 H -0.06 0.67 0.12 -0.55 8.40 8.58 2qubK1 ASP 263 HA 0.03 0.17 0.67 -0.75 4.63 4.75 2qubK1 ASP 263 HB2 0.03 0.07 0.01 -0.04 2.71 2.77 2qubK1 ASP 263 HB3 0.00 -0.05 0.17 -0.04 2.70 2.79 2qubK1 GLY 264 H -0.22 0.28 0.07 -0.55 8.43 8.02 2qubK1 GLY 264 HA2 -0.10 0.13 0.44 -0.51 4.01 3.97 2qubK1 GLY 264 HA3 -0.04 0.04 0.78 -0.51 4.01 4.28 2qubK1 THR 265 H -0.02 0.17 0.11 -0.55 8.28 7.99 2qubK1 THR 265 HA -0.05 0.22 0.66 -0.75 4.39 4.47 2qubK1 THR 265 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 2qubK1 THR 265 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 2qubK1 SER 266 H -0.04 0.39 -0.16 -0.55 8.46 8.10 2qubK1 SER 266 HA -0.05 0.14 0.59 -0.75 4.49 4.42 2qubK1 SER 266 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 2qubK1 SER 266 HB3 -0.02 0.09 0.02 -0.04 3.93 3.97 2qubK1 LEU 267 H -0.09 0.18 0.22 -0.55 8.37 8.14 2qubK1 LEU 267 HA -0.13 0.11 0.75 -0.75 4.35 4.33 2qubK1 LEU 267 HB2 -0.27 0.21 0.21 -0.04 1.64 1.74 2qubK1 LEU 267 HB3 -0.13 -0.05 0.22 -0.04 1.64 1.63 2qubK1 LEU 267 HG -0.09 0.01 -0.18 -0.04 1.64 1.33 2qubK1 LEU 267 HD13 -0.36 0.00 -0.00 -0.04 0.93 0.53 2qubK1 LEU 267 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.69 2qubK1 THR 268 H -0.05 0.25 0.24 -0.55 8.28 8.17 2qubK1 THR 268 HA -0.01 0.20 0.81 -0.75 4.39 4.64 2qubK1 THR 268 HB 0.01 -0.10 0.16 -0.04 4.32 4.35 2qubK1 THR 268 HG23 -0.01 0.02 -0.28 -0.04 1.22 0.91 2qubK1 LEU 269 H 0.02 0.14 0.15 -0.55 8.37 8.13 2qubK1 LEU 269 HA 0.04 0.07 0.33 -0.75 4.35 4.03 2qubK1 LEU 269 HB2 0.03 -0.02 0.17 -0.04 1.64 1.77 2qubK1 LEU 269 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 2qubK1 LEU 269 HG 0.05 0.01 -0.01 -0.04 1.64 1.64 2qubK1 LEU 269 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2qubK1 LEU 269 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 2qubK1 PRO 270 HA 0.10 0.05 0.39 -0.51 4.44 4.47 2qubK1 PRO 270 HB2 0.10 0.10 -0.08 -0.04 2.28 2.36 2qubK1 PRO 270 HB3 0.10 0.21 0.16 -0.04 2.02 2.45 2qubK1 PRO 270 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 2qubK1 PRO 270 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 2qubK1 PRO 270 HD2 0.03 0.03 -0.09 -0.04 3.68 3.61 2qubK1 PRO 270 HD3 0.03 0.00 0.15 -0.04 3.65 3.79 2qubK1 SER 271 H 0.03 0.23 -0.50 -0.55 8.46 7.67 2qubK1 SER 271 HA -0.11 0.28 0.41 -0.75 4.49 4.31 2qubK1 SER 271 HB2 -0.03 0.07 0.14 -0.04 3.95 4.09 2qubK1 SER 271 HB3 -0.09 -0.07 0.03 -0.04 3.93 3.76 2qubK1 LEU 272 H 0.09 0.32 -0.30 -0.55 8.37 7.93 2qubK1 LEU 272 HA 0.11 0.07 0.74 -0.75 4.35 4.52 2qubK1 LEU 272 HB2 0.09 0.07 0.05 -0.04 1.64 1.82 2qubK1 LEU 272 HB3 0.10 -0.08 0.14 -0.04 1.64 1.76 2qubK1 LEU 272 HG 0.09 0.02 -0.07 -0.04 1.64 1.63 2qubK1 LEU 272 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 2qubK1 LEU 272 HD23 0.17 0.01 -0.12 -0.04 0.89 0.92 2qubK1 GLY 273 H 0.19 0.49 -0.40 -0.55 8.43 8.17 2qubK1 GLY 273 HA2 0.16 0.27 0.87 -0.51 4.01 4.80 2qubK1 GLY 273 HA3 0.14 -0.12 0.39 -0.51 4.01 3.90 2qubK1 VAL 274 H 0.12 0.03 0.15 -0.55 8.24 7.99 2qubK1 VAL 274 HA -0.01 0.17 0.67 -0.75 4.13 4.20 2qubK1 VAL 274 HB -0.02 -0.08 0.10 -0.04 2.12 2.08 2qubK1 VAL 274 HG13 -0.19 -0.01 -0.22 -0.04 0.97 0.51 2qubK1 VAL 274 HG23 -0.11 -0.00 0.01 -0.04 0.95 0.81 2qubK1 HIS 275 H -0.48 0.28 -0.01 -0.55 8.41 7.65 2qubK1 HIS 275 HA 0.02 -0.01 0.74 -0.75 4.63 4.62 2qubK1 HIS 275 HB2 0.02 0.06 0.02 -0.04 3.26 3.32 2qubK1 HIS 275 HB3 0.04 -0.03 -0.31 -0.04 3.20 2.85 2qubK1 HIS 275 HD2 0.00 0.05 -0.11 -0.04 6.97 6.86 2qubK1 HIS 275 HE1 0.04 -0.08 0.08 -0.04 7.75 7.74 2qubK1 ASP 276 H -0.01 0.07 -0.10 -0.55 8.40 7.81 2qubK1 ASP 276 HA 0.02 0.33 0.71 -0.75 4.63 4.93 2qubK1 ASP 276 HB2 -0.07 0.12 0.01 -0.04 2.71 2.72 2qubK1 ASP 276 HB3 -0.04 -0.15 0.05 -0.04 2.70 2.52 2qubK1 ALA 277 H -0.01 0.04 -0.19 -0.55 8.40 7.69 2qubK1 ALA 277 HA -0.05 0.07 0.58 -0.75 4.34 4.19 2qubK1 ALA 277 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.30 2qubK1 PRO 278 HA -0.04 0.08 0.28 -0.51 4.44 4.25 2qubK1 PRO 278 HB2 -0.01 0.01 -0.09 -0.04 2.28 2.15 2qubK1 PRO 278 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2qubK1 PRO 278 HG2 -0.04 -0.03 0.08 -0.04 2.03 2.00 2qubK1 PRO 278 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2qubK1 PRO 278 HD2 -0.06 0.00 0.20 -0.04 3.68 3.78 2qubK1 PRO 278 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 2qubK1 HIS 279 H 0.04 0.18 0.14 -0.55 8.41 8.23 2qubK1 HIS 279 HA -0.02 0.15 0.84 -0.75 4.63 4.84 2qubK1 HIS 279 HB2 -0.05 0.05 0.07 -0.04 3.26 3.29 2qubK1 HIS 279 HB3 -0.03 -0.17 0.01 -0.04 3.20 2.96 2qubK1 HIS 279 HD2 -0.04 -0.10 0.03 -0.04 6.97 6.82 2qubK1 HIS 279 HE1 -0.06 0.15 -0.06 -0.04 7.75 7.73 2qubK1 THR 280 H 0.09 0.13 0.14 -0.55 8.28 8.08 2qubK1 THR 280 HA 0.04 0.13 0.28 -0.75 4.39 4.08 2qubK1 THR 280 HB 0.01 0.05 0.08 -0.04 4.32 4.42 2qubK1 THR 280 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 2qubK1 SER 281 H 0.06 -0.02 -0.19 -0.55 8.46 7.76 2qubK1 SER 281 HA 0.05 0.21 0.61 -0.75 4.49 4.61 2qubK1 SER 281 HB2 0.05 0.30 0.20 -0.04 3.95 4.46 2qubK1 SER 281 HB3 0.00 -0.09 0.06 -0.04 3.93 3.87 2qubK1 ALA 282 H 0.10 0.33 -0.43 -0.55 8.40 7.85 2qubK1 ALA 282 HA 0.18 0.28 0.91 -0.75 4.34 4.97 2qubK1 ALA 282 HB3 0.15 -0.02 -0.07 -0.04 1.41 1.43 2qubK1 THR 283 H 0.26 0.44 0.32 -0.55 8.28 8.75 2qubK1 THR 283 HA 0.11 0.26 0.83 -0.75 4.39 4.85 2qubK1 THR 283 HB 0.10 -0.00 0.18 -0.04 4.32 4.56 2qubK1 THR 283 HG23 0.20 0.02 0.08 -0.04 1.22 1.47 2qubK1 ASN 284 H 0.10 0.21 0.10 -0.55 8.53 8.40 2qubK1 ASN 284 HA 0.22 0.17 0.31 -0.75 4.76 4.71 2qubK1 ASN 284 HB2 0.08 0.01 0.07 -0.04 2.88 2.99 2qubK1 ASN 284 HB3 0.08 0.05 0.07 -0.04 2.79 2.95 2qubK1 ASN 284 HD21 0.07 0.35 0.09 -0.04 7.03 7.50 2qubK1 ASN 284 HD22 0.06 -0.03 0.02 -0.04 7.74 7.76 2qubK1 ASN 285 H 0.09 0.13 -0.19 -0.55 8.53 8.01 2qubK1 ASN 285 HA 0.10 0.21 0.90 -0.75 4.76 5.22 2qubK1 ASN 285 HB2 0.00 0.21 -0.21 -0.04 2.88 2.84 2qubK1 ASN 285 HB3 -0.10 -0.11 0.13 -0.04 2.79 2.67 2qubK1 ASN 285 HD21 0.07 -0.05 -0.04 -0.04 7.03 6.96 2qubK1 ASN 285 HD22 0.05 0.46 0.03 -0.04 7.74 8.24 2qubK1 ILE 286 H 0.10 0.25 0.05 -0.55 8.25 8.10 2qubK1 ILE 286 HA 0.04 0.25 1.08 -0.75 4.18 4.79 2qubK1 ILE 286 HB 0.01 0.07 0.17 -0.04 1.89 2.10 2qubK1 ILE 286 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.47 2qubK1 ILE 286 HG13 0.04 -0.04 0.02 -0.04 1.21 1.19 2qubK1 ILE 286 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.86 2qubK1 ILE 286 HD13 0.06 0.00 0.01 -0.04 0.88 0.91 2qubK1 VAL 287 H 0.05 0.89 0.45 -0.55 8.24 9.08 2qubK1 VAL 287 HA -0.06 0.03 0.87 -0.75 4.13 4.21 2qubK1 VAL 287 HB -0.03 -0.03 0.17 -0.04 2.12 2.19 2qubK1 VAL 287 HG13 -0.59 -0.02 -0.26 -0.04 0.97 0.06 2qubK1 VAL 287 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 2qubK1 ASN 288 H -0.38 0.14 0.11 -0.55 8.53 7.85 2qubK1 ASN 288 HA -0.70 0.19 0.71 -0.75 4.76 4.21 2qubK1 ASN 288 HB2 -1.99 0.04 0.06 -0.04 2.88 0.95 2qubK1 ASN 288 HB3 -0.67 -0.04 0.19 -0.04 2.79 2.23 2qubK1 ASN 288 HD21 -1.43 -0.06 -0.04 -0.04 7.03 5.46 2qubK1 ASN 288 HD22 -0.73 0.30 0.10 -0.04 7.74 7.37 2qubK1 PHE 289 H -0.08 0.70 0.10 -0.55 8.34 8.51 2qubK1 PHE 289 HA -0.22 0.07 0.47 -0.75 4.62 4.19 2qubK1 PHE 289 HB2 -0.09 -0.02 -0.09 -0.04 3.15 2.90 2qubK1 PHE 289 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 2qubK1 PHE 289 HD2 0.11 -0.07 -0.11 -0.04 7.28 7.17 2qubK1 PHE 289 HE2 0.21 0.04 -0.07 -0.04 7.38 7.52 2qubK1 PHE 289 HZ 0.17 0.14 0.03 -0.04 7.32 7.62 2qubK1 ASN 290 H -0.26 0.27 0.18 -0.55 8.53 8.18 2qubK1 ASN 290 HA 0.06 0.29 0.54 -0.75 4.76 4.90 2qubK1 ASN 290 HB2 -0.24 -0.10 0.13 -0.04 2.88 2.63 2qubK1 ASN 290 HB3 -0.68 0.12 -0.13 -0.04 2.79 2.05 2qubK1 ASN 290 HD21 -0.47 0.02 -0.04 -0.04 7.03 6.50 2qubK1 ASN 290 HD22 -1.07 0.06 -0.11 -0.04 7.74 6.58 2qubK1 ASP 291 H 0.29 0.22 0.13 -0.55 8.40 8.49 2qubK1 ASP 291 HA 0.15 0.11 0.27 -0.75 4.63 4.41 2qubK1 ASP 291 HB2 0.40 0.04 0.10 -0.04 2.71 3.21 2qubK1 ASP 291 HB3 0.33 0.03 -0.01 -0.04 2.70 3.01 2qubK1 HIS 292 H -0.03 0.05 -0.22 -0.55 8.41 7.66 2qubK1 HIS 292 HA 0.05 0.09 0.46 -0.75 4.63 4.48 2qubK1 HIS 292 HB2 -0.57 -0.00 0.08 -0.04 3.26 2.73 2qubK1 HIS 292 HB3 -0.29 -0.05 0.07 -0.04 3.20 2.89 2qubK1 HIS 292 HD2 -0.70 -0.04 -0.05 -0.04 6.97 6.14 2qubK1 HIS 292 HE1 0.13 0.07 -0.14 -0.04 7.75 7.77 2qubK1 TYR 293 H 0.06 -0.01 -0.12 -0.55 8.29 7.67 2qubK1 TYR 293 HA -0.05 0.12 0.35 -0.75 4.56 4.22 2qubK1 TYR 293 HB2 -0.16 0.03 0.16 -0.04 3.06 3.06 2qubK1 TYR 293 HB3 -0.42 -0.06 0.15 -0.04 2.98 2.60 2qubK1 TYR 293 HD2 -0.53 0.03 -0.10 -0.04 7.15 6.51 2qubK1 TYR 293 HE2 0.12 0.12 -0.02 -0.04 6.85 7.02 2qubK1 ALA 294 H -0.15 0.33 -0.40 -0.55 8.40 7.65 2qubK1 ALA 294 HA -0.27 0.08 0.34 -0.75 4.34 3.73 2qubK1 ALA 294 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.22 2qubK1 SER 295 H -0.00 0.35 -0.43 -0.55 8.46 7.84 2qubK1 SER 295 HA 0.06 0.02 0.49 -0.75 4.49 4.31 2qubK1 SER 295 HB2 0.28 0.06 0.11 -0.04 3.95 4.36 2qubK1 SER 295 HB3 0.31 0.17 0.24 -0.04 3.93 4.61 2qubK1 ASP 296 H 0.01 0.21 0.22 -0.55 8.40 8.30 2qubK1 ASP 296 HA -0.02 0.17 0.53 -0.75 4.63 4.55 2qubK1 ASP 296 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 2qubK1 ASP 296 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.67 2qubK1 ALA 297 H -0.02 0.05 -0.10 -0.55 8.40 7.78 2qubK1 ALA 297 HA -0.05 0.12 0.38 -0.75 4.34 4.03 2qubK1 ALA 297 HB3 -0.16 0.00 0.05 -0.04 1.41 1.25 2qubK1 TRP 298 H 0.09 0.06 -0.19 -0.55 7.97 7.38 2qubK1 TRP 298 HA 0.03 0.04 0.45 -0.75 4.62 4.39 2qubK1 TRP 298 HB2 -0.21 0.13 0.14 -0.04 3.23 3.26 2qubK1 TRP 298 HB3 -0.28 0.02 -0.03 -0.04 3.23 2.90 2qubK1 TRP 298 HD1 0.13 0.00 0.02 -0.04 7.22 7.33 2qubK1 TRP 298 HE1 0.22 0.25 0.06 -0.04 10.20 10.69 2qubK1 TRP 298 HE3 0.18 0.04 0.09 -0.04 7.59 7.85 2qubK1 TRP 298 HZ2 -0.24 0.10 0.10 -0.04 7.44 7.35 2qubK1 TRP 298 HZ3 0.09 -0.01 0.03 -0.04 7.13 7.20 2qubK1 TRP 298 HH2 -0.07 -0.02 0.02 -0.04 7.19 7.08 2qubK1 ASN 299 H 0.07 0.30 -0.43 -0.55 8.53 7.92 2qubK1 ASN 299 HA 0.13 0.18 0.57 -0.75 4.76 4.89 2qubK1 ASN 299 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 2qubK1 ASN 299 HB3 0.02 -0.06 0.14 -0.04 2.79 2.85 2qubK1 ASN 299 HD21 -0.28 -0.02 -0.06 -0.04 7.03 6.63 2qubK1 ASN 299 HD22 -0.12 0.47 0.04 -0.04 7.74 8.09 2qubK1 LEU 300 H 0.06 0.28 -0.48 -0.55 8.37 7.69 2qubK1 LEU 300 HA 0.04 0.05 0.66 -0.75 4.35 4.35 2qubK1 LEU 300 HB2 0.02 0.08 0.05 -0.04 1.64 1.76 2qubK1 LEU 300 HB3 0.02 -0.08 0.07 -0.04 1.64 1.62 2qubK1 LEU 300 HG -0.00 0.13 0.05 -0.04 1.64 1.78 2qubK1 LEU 300 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.85 2qubK1 LEU 300 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2qubK1 LEU 301 H 0.15 0.31 -0.19 -0.55 8.37 8.09 2qubK1 LEU 301 HA 0.11 0.09 0.70 -0.75 4.35 4.49 2qubK1 LEU 301 HB2 0.27 0.11 0.08 -0.04 1.64 2.05 2qubK1 LEU 301 HB3 0.18 -0.00 0.05 -0.04 1.64 1.82 2qubK1 LEU 301 HG 0.16 -0.00 0.01 -0.04 1.64 1.77 2qubK1 LEU 301 HD13 0.35 -0.02 0.04 -0.04 0.93 1.26 2qubK1 LEU 301 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.93 2qubK1 PRO 302 HA 0.13 0.05 0.35 -0.51 4.44 4.46 2qubK1 PRO 302 HB2 0.10 0.01 -0.10 -0.04 2.28 2.26 2qubK1 PRO 302 HB3 0.10 0.03 0.05 -0.04 2.02 2.15 2qubK1 PRO 302 HG2 0.08 0.00 0.06 -0.04 2.03 2.13 2qubK1 PRO 302 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 2qubK1 PRO 302 HD2 0.11 0.04 0.16 -0.04 3.68 3.95 2qubK1 PRO 302 HD3 0.09 0.14 0.24 -0.04 3.65 4.09 2qubK1 PHE 303 H 0.26 0.10 0.15 -0.55 8.34 8.30 2qubK1 PHE 303 HA 0.10 0.04 0.60 -0.75 4.62 4.60 2qubK1 PHE 303 HB2 0.06 0.02 0.11 -0.04 3.15 3.30 2qubK1 PHE 303 HB3 0.03 -0.07 0.12 -0.04 3.06 3.10 2qubK1 PHE 303 HD2 0.03 -0.04 -0.29 -0.04 7.28 6.94 2qubK1 PHE 303 HE2 -0.12 0.10 -0.05 -0.04 7.38 7.27 2qubK1 PHE 303 HZ -0.06 0.00 -0.43 -0.04 7.32 6.79 2qubK1 SER 304 H -0.36 0.22 0.17 -0.55 8.46 7.94 2qubK1 SER 304 HA -0.02 0.24 0.44 -0.75 4.49 4.40 2qubK1 SER 304 HB2 0.08 0.19 -0.17 -0.04 3.95 4.01 2qubK1 SER 304 HB3 0.05 -0.06 -0.13 -0.04 3.93 3.75 2qubK1 ILE 305 H 0.03 0.41 0.05 -0.55 8.25 8.20 2qubK1 ILE 305 HA -0.02 0.01 0.44 -0.75 4.18 3.86 2qubK1 ILE 305 HB 0.03 0.25 0.06 -0.04 1.89 2.19 2qubK1 ILE 305 HG12 0.42 -0.06 -0.00 -0.04 1.49 1.81 2qubK1 ILE 305 HG13 -0.26 -0.10 -0.05 -0.04 1.21 0.75 2qubK1 ILE 305 HG23 0.13 0.00 -0.08 -0.04 0.93 0.94 2qubK1 ILE 305 HD13 -0.03 0.03 -0.03 -0.04 0.88 0.81 2qubK1 LEU 306 H 0.11 0.11 -0.50 -0.55 8.37 7.54 2qubK1 LEU 306 HA 0.14 0.14 0.63 -0.75 4.35 4.50 2qubK1 LEU 306 HB2 0.08 0.06 -0.02 -0.04 1.64 1.72 2qubK1 LEU 306 HB3 0.07 -0.03 0.11 -0.04 1.64 1.74 2qubK1 LEU 306 HG 0.12 0.00 -0.05 -0.04 1.64 1.68 2qubK1 LEU 306 HD13 0.08 0.01 -0.00 -0.04 0.93 0.98 2qubK1 LEU 306 HD23 0.12 0.01 -0.09 -0.04 0.89 0.88 2qubK1 ASN 307 H 0.11 0.59 -0.36 -0.55 8.53 8.33 2qubK1 ASN 307 HA 0.08 0.08 0.79 -0.75 4.76 4.96 2qubK1 ASN 307 HB2 0.08 0.04 0.03 -0.04 2.88 2.98 2qubK1 ASN 307 HB3 0.04 0.05 0.27 -0.04 2.79 3.10 2qubK1 ASN 307 HD21 0.23 -0.05 -0.09 -0.04 7.03 7.09 2qubK1 ASN 307 HD22 0.13 0.27 -0.03 -0.04 7.74 8.07 2qubK1 ILE 308 H 0.04 0.19 0.08 -0.55 8.25 8.01 2qubK1 ILE 308 HA -0.05 0.08 0.11 -0.75 4.18 3.57 2qubK1 ILE 308 HB -0.01 0.02 0.11 -0.04 1.89 1.97 2qubK1 ILE 308 HG12 -0.07 0.07 0.04 -0.04 1.49 1.50 2qubK1 ILE 308 HG13 -0.13 -0.01 0.02 -0.04 1.21 1.04 2qubK1 ILE 308 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.67 2qubK1 ILE 308 HD13 -0.42 0.01 -0.08 -0.04 0.88 0.35 2qubK1 PRO 309 HA 0.06 0.01 0.48 -0.51 4.44 4.49 2qubK1 PRO 309 HB2 0.01 0.11 -0.05 -0.04 2.28 2.31 2qubK1 PRO 309 HB3 -0.53 -0.00 0.10 -0.04 2.02 1.54 2qubK1 PRO 309 HG2 0.29 0.10 0.04 -0.04 2.03 2.42 2qubK1 PRO 309 HG3 0.10 0.02 0.07 -0.04 2.03 2.17 2qubK1 PRO 309 HD2 0.11 0.09 -0.17 -0.04 3.68 3.66 2qubK1 PRO 309 HD3 0.09 0.06 0.11 -0.04 3.65 3.87 2qubK1 THR 310 H -0.01 0.50 -0.32 -0.55 8.28 7.90 2qubK1 THR 310 HA -0.70 0.01 0.38 -0.75 4.39 3.32 2qubK1 THR 310 HB -0.42 -0.00 0.10 -0.04 4.32 3.96 2qubK1 THR 310 HG23 -0.09 -0.06 0.09 -0.04 1.22 1.12 2qubK1 TRP 311 H 0.29 0.57 -0.29 -0.55 7.97 8.00 2qubK1 TRP 311 HA -0.10 0.02 0.48 -0.75 4.62 4.27 2qubK1 TRP 311 HB2 -0.05 0.25 0.13 -0.04 3.23 3.52 2qubK1 TRP 311 HB3 -0.03 -0.11 0.06 -0.04 3.23 3.11 2qubK1 TRP 311 HD1 -0.11 0.13 -0.08 -0.04 7.22 7.12 2qubK1 TRP 311 HE1 -0.07 0.56 0.04 -0.04 10.20 10.70 2qubK1 TRP 311 HE3 0.06 -0.06 0.01 -0.04 7.59 7.56 2qubK1 TRP 311 HZ2 -0.06 0.09 0.01 -0.04 7.44 7.44 2qubK1 TRP 311 HZ3 0.03 -0.06 0.02 -0.04 7.13 7.07 2qubK1 TRP 311 HH2 -0.06 -0.03 0.01 -0.04 7.19 7.07 2qubK1 LEU 312 H -0.16 0.51 -0.35 -0.55 8.37 7.82 2qubK1 LEU 312 HA -0.19 -0.01 0.39 -0.75 4.35 3.79 2qubK1 LEU 312 HB2 -0.74 0.09 0.16 -0.04 1.64 1.11 2qubK1 LEU 312 HB3 -0.57 0.03 0.12 -0.04 1.64 1.19 2qubK1 LEU 312 HG -0.42 0.00 -0.17 -0.04 1.64 1.01 2qubK1 LEU 312 HD13 -0.33 -0.00 0.04 -0.04 0.93 0.60 2qubK1 LEU 312 HD23 -0.90 -0.03 0.01 -0.04 0.89 -0.06 2qubK1 SER 313 H -0.23 0.43 -0.27 -0.55 8.46 7.85 2qubK1 SER 313 HA -0.46 -0.02 0.20 -0.75 4.49 3.46 2qubK1 SER 313 HB2 -0.09 0.25 0.04 -0.04 3.95 4.10 2qubK1 SER 313 HB3 -0.20 -0.12 -0.03 -0.04 3.93 3.54 2qubK1 HIS 314 H 0.05 0.56 -0.55 -0.55 8.41 7.93 2qubK1 HIS 314 HA 0.21 0.05 0.58 -0.75 4.63 4.72 2qubK1 HIS 314 HB2 -0.24 -0.06 0.09 -0.04 3.26 3.01 2qubK1 HIS 314 HB3 -0.01 0.20 0.11 -0.04 3.20 3.46 2qubK1 HIS 314 HD2 0.23 0.02 -0.02 -0.04 6.97 7.16 2qubK1 HIS 314 HE1 -0.37 0.11 0.12 -0.04 7.75 7.57 2qubK1 LEU 315 H -0.02 0.41 -0.05 -0.55 8.37 8.16 2qubK1 LEU 315 HA -0.25 0.10 0.27 -0.75 4.35 3.71 2qubK1 LEU 315 HB2 -0.73 0.01 0.14 -0.04 1.64 1.01 2qubK1 LEU 315 HB3 -0.55 -0.14 0.06 -0.04 1.64 0.97 2qubK1 LEU 315 HG -0.26 0.19 0.14 -0.04 1.64 1.67 2qubK1 LEU 315 HD13 -1.00 -0.02 0.03 -0.04 0.93 -0.10 2qubK1 LEU 315 HD23 -0.22 -0.01 0.01 -0.04 0.89 0.63 2qubK1 PRO 316 HA -0.66 0.11 0.37 -0.51 4.44 3.76 2qubK1 PRO 316 HB2 -0.44 -0.03 0.05 -0.04 2.28 1.81 2qubK1 PRO 316 HB3 -0.66 0.08 0.10 -0.04 2.02 1.50 2qubK1 PRO 316 HG2 -1.33 0.03 0.10 -0.04 2.03 0.79 2qubK1 PRO 316 HG3 -1.29 0.09 0.11 -0.04 2.03 0.91 2qubK1 PRO 316 HD2 -0.40 0.03 0.20 -0.04 3.68 3.46 2qubK1 PRO 316 HD3 -0.43 0.21 0.22 -0.04 3.65 3.61 2qubK1 PHE 317 H -0.23 0.12 -0.21 -0.55 8.34 7.46 2qubK1 PHE 317 HA -0.12 0.08 0.42 -0.75 4.62 4.24 2qubK1 PHE 317 HB2 -0.11 0.04 0.04 -0.04 3.15 3.08 2qubK1 PHE 317 HB3 -0.16 -0.02 0.02 -0.04 3.06 2.86 2qubK1 PHE 317 HD2 -0.26 -0.02 -0.18 -0.04 7.28 6.79 2qubK1 PHE 317 HE2 -0.70 0.02 -0.12 -0.04 7.38 6.54 2qubK1 PHE 317 HZ -0.82 0.02 -0.08 -0.04 7.32 6.39 2qubK1 PHE 318 H -0.86 0.31 -0.26 -0.55 8.34 6.98 2qubK1 PHE 318 HA -0.08 0.05 0.46 -0.75 4.62 4.29 2qubK1 PHE 318 HB2 -0.28 0.23 -0.01 -0.04 3.15 3.05 2qubK1 PHE 318 HB3 -0.24 -0.01 -0.07 -0.04 3.06 2.70 2qubK1 PHE 318 HD2 -0.34 0.05 -0.00 -0.04 7.28 6.95 2qubK1 PHE 318 HE2 -0.34 0.09 -0.03 -0.04 7.38 7.05 2qubK1 PHE 318 HZ -1.45 -0.08 -0.04 -0.04 7.32 5.72 2qubK1 TYR 319 H 0.21 0.28 -0.29 -0.55 8.29 7.95 2qubK1 TYR 319 HA 0.05 0.04 0.44 -0.75 4.56 4.34 2qubK1 TYR 319 HB2 -0.24 0.09 0.14 -0.04 3.06 3.01 2qubK1 TYR 319 HB3 -0.29 -0.00 -0.06 -0.04 2.98 2.59 2qubK1 TYR 319 HD2 0.00 0.08 -0.11 -0.04 7.15 7.08 2qubK1 TYR 319 HE2 0.02 0.10 0.12 -0.04 6.85 7.04 2qubK1 GLN 320 H -0.00 0.50 -0.03 -0.55 8.47 8.39 2qubK1 GLN 320 HA -0.09 0.06 0.31 -0.75 4.36 3.89 2qubK1 GLN 320 HB2 -0.07 0.01 0.08 -0.04 2.15 2.13 2qubK1 GLN 320 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 2qubK1 GLN 320 HG2 -0.07 0.04 -0.04 -0.04 2.40 2.28 2qubK1 GLN 320 HG3 -0.03 -0.04 -0.05 -0.04 2.39 2.23 2qubK1 GLN 320 HE21 0.02 0.00 -0.12 -0.04 6.97 6.83 2qubK1 GLN 320 HE22 -0.02 0.03 -0.08 -0.04 7.69 7.58 2qubK1 ASP 321 H 0.10 0.52 -0.13 -0.55 8.40 8.35 2qubK1 ASP 321 HA 0.08 0.07 0.25 -0.75 4.63 4.28 2qubK1 ASP 321 HB2 0.13 -0.03 0.07 -0.04 2.71 2.83 2qubK1 ASP 321 HB3 0.20 0.04 0.11 -0.04 2.70 3.01 2qubK1 GLY 322 H 0.18 0.37 -0.12 -0.55 8.43 8.31 2qubK1 GLY 322 HA2 0.16 0.08 0.38 -0.51 4.01 4.12 2qubK1 GLY 322 HA3 0.22 0.12 0.28 -0.51 4.01 4.12 2qubK1 LEU 323 H 0.10 0.51 -0.17 -0.55 8.37 8.26 2qubK1 LEU 323 HA 0.19 0.02 0.41 -0.75 4.35 4.22 2qubK1 LEU 323 HB2 0.12 0.24 0.07 -0.04 1.64 2.02 2qubK1 LEU 323 HB3 0.34 -0.05 0.02 -0.04 1.64 1.91 2qubK1 LEU 323 HG -0.21 0.04 0.06 -0.04 1.64 1.48 2qubK1 LEU 323 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2qubK1 LEU 323 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.54 2qubK1 MET 324 H 0.13 0.41 -0.32 -0.55 8.47 8.15 2qubK1 MET 324 HA 0.21 0.04 0.57 -0.75 4.52 4.59 2qubK1 MET 324 HB2 0.08 0.14 0.11 -0.04 2.15 2.45 2qubK1 MET 324 HB3 0.08 -0.05 -0.02 -0.04 2.03 2.00 2qubK1 MET 324 HG2 0.04 0.13 0.06 -0.04 2.63 2.82 2qubK1 MET 324 HG3 0.04 -0.05 -0.00 -0.04 2.56 2.50 2qubK1 MET 324 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.11 2qubK1 ARG 325 H 0.12 0.42 -0.24 -0.55 8.46 8.20 2qubK1 ARG 325 HA 0.08 0.02 0.47 -0.75 4.34 4.15 2qubK1 ARG 325 HB2 0.12 0.15 0.16 -0.04 1.90 2.28 2qubK1 ARG 325 HB3 0.10 -0.02 -0.05 -0.04 1.80 1.79 2qubK1 ARG 325 HG2 0.07 -0.07 0.00 -0.04 1.67 1.63 2qubK1 ARG 325 HG3 0.08 0.04 0.03 -0.04 1.67 1.79 2qubK1 ARG 325 HD2 0.09 0.28 0.06 -0.04 3.22 3.60 2qubK1 ARG 325 HD3 0.08 -0.18 0.03 -0.04 3.22 3.11 2qubK1 VAL 326 H 0.15 0.35 -0.28 -0.55 8.24 7.90 2qubK1 VAL 326 HA 0.09 0.00 0.46 -0.75 4.13 3.93 2qubK1 VAL 326 HB 0.24 0.14 0.12 -0.04 2.12 2.57 2qubK1 VAL 326 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.64 2qubK1 VAL 326 HG23 0.11 0.05 -0.05 -0.04 0.95 1.02 2qubK1 LEU 327 H 0.18 0.58 -0.10 -0.55 8.37 8.49 2qubK1 LEU 327 HA -0.21 -0.05 0.31 -0.75 4.35 3.65 2qubK1 LEU 327 HB2 0.10 0.02 0.11 -0.04 1.64 1.82 2qubK1 LEU 327 HB3 0.11 0.11 0.15 -0.04 1.64 1.96 2qubK1 LEU 327 HG -0.12 -0.01 -0.19 -0.04 1.64 1.28 2qubK1 LEU 327 HD13 -0.21 -0.03 0.03 -0.04 0.93 0.68 2qubK1 LEU 327 HD23 0.21 0.00 -0.04 -0.04 0.89 1.02 2qubK1 ASN 328 H 0.04 0.45 -0.43 -0.55 8.53 8.04 2qubK1 ASN 328 HA -0.04 0.10 0.51 -0.75 4.76 4.57 2qubK1 ASN 328 HB2 0.03 0.08 0.04 -0.04 2.88 2.99 2qubK1 ASN 328 HB3 0.01 -0.10 0.11 -0.04 2.79 2.77 2qubK1 ASN 328 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 2qubK1 ASN 328 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 2qubK1 SER 329 H 0.05 0.46 -0.49 -0.55 8.46 7.93 2qubK1 SER 329 HA 0.03 0.02 0.43 -0.75 4.49 4.21 2qubK1 SER 329 HB2 0.10 0.20 0.15 -0.04 3.95 4.35 2qubK1 SER 329 HB3 0.11 0.03 0.06 -0.04 3.93 4.08 2qubK1 GLU 330 H -0.12 0.15 0.17 -0.55 8.60 8.25 2qubK1 GLU 330 HA -0.09 0.15 0.53 -0.75 4.29 4.13 2qubK1 GLU 330 HB2 -0.56 -0.04 0.08 -0.04 2.09 1.53 2qubK1 GLU 330 HB3 -0.38 0.01 0.00 -0.04 1.99 1.58 2qubK1 GLU 330 HG2 -0.10 0.05 0.07 -0.04 2.34 2.31 2qubK1 GLU 330 HG3 -0.12 0.02 0.09 -0.04 2.34 2.29 2qubK1 PHE 331 H -0.03 0.06 -0.35 -0.55 8.34 7.47 2qubK1 PHE 331 HA 0.03 0.21 0.65 -0.75 4.62 4.75 2qubK1 PHE 331 HB2 0.15 0.03 -0.08 -0.04 3.15 3.21 2qubK1 PHE 331 HB3 0.14 0.02 0.03 -0.04 3.06 3.21 2qubK1 PHE 331 HD2 0.15 0.05 -0.14 -0.04 7.28 7.31 2qubK1 PHE 331 HE2 0.15 0.04 -0.35 -0.04 7.38 7.18 2qubK1 PHE 331 HZ 0.08 -0.02 -0.31 -0.04 7.32 7.03 2qubK1 TYR 332 H 0.13 0.49 -0.47 -0.55 8.29 7.88 2qubK1 TYR 332 HA -0.19 0.00 0.21 -0.75 4.56 3.82 2qubK1 TYR 332 HB2 -0.08 0.17 0.07 -0.04 3.06 3.19 2qubK1 TYR 332 HB3 -0.05 0.03 0.04 -0.04 2.98 2.96 2qubK1 TYR 332 HD2 -0.15 0.08 -0.19 -0.04 7.15 6.86 2qubK1 TYR 332 HE2 -0.36 0.03 -0.10 -0.04 6.85 6.38 2qubK1 SER 333 H 0.09 0.18 -0.34 -0.55 8.46 7.84 2qubK1 SER 333 HA -0.04 0.08 0.20 -0.75 4.49 3.98 2qubK1 SER 333 HB2 0.08 0.01 0.05 -0.04 3.95 4.05 2qubK1 SER 333 HB3 0.11 -0.00 -0.00 -0.04 3.93 3.99 2qubK1 LEU 334 H -0.13 0.42 -0.59 -0.55 8.37 7.52 2qubK1 LEU 334 HA -0.25 0.16 0.78 -0.75 4.35 4.29 2qubK1 LEU 334 HB2 -0.10 0.11 -0.01 -0.04 1.64 1.60 2qubK1 LEU 334 HB3 -0.25 -0.03 0.06 -0.04 1.64 1.39 2qubK1 LEU 334 HG 0.05 -0.07 -0.18 -0.04 1.64 1.40 2qubK1 LEU 334 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.72 2qubK1 LEU 334 HD23 0.13 0.04 -0.21 -0.04 0.89 0.80 2qubK1 THR 335 H -0.51 0.50 -0.06 -0.55 8.28 7.67 2qubK1 THR 335 HA -0.56 0.15 0.56 -0.75 4.39 3.79 2qubK1 THR 335 HB -0.66 0.04 0.07 -0.04 4.32 3.73 2qubK1 THR 335 HG23 -1.26 0.04 -0.09 -0.04 1.22 -0.13 2qubK1 ASP 336 H -0.25 0.19 0.17 -0.55 8.40 7.97 2qubK1 ASP 336 HA -0.11 0.17 0.61 -0.75 4.63 4.54 2qubK1 ASP 336 HB2 -0.01 -0.05 -0.02 -0.04 2.71 2.60 2qubK1 ASP 336 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 2qubK1 LYS 337 H -0.04 0.20 0.09 -0.55 8.42 8.13 2qubK1 LYS 337 HA -0.04 0.26 0.49 -0.75 4.32 4.27 2qubK1 LYS 337 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 2qubK1 LYS 337 HB3 0.02 -0.09 0.12 -0.04 1.79 1.80 2qubK1 LYS 337 HG2 0.06 0.01 -0.11 -0.04 1.46 1.37 2qubK1 LYS 337 HG3 0.07 0.04 -0.02 -0.04 1.46 1.51 2qubK1 LYS 337 HD2 0.08 0.02 -0.24 -0.04 1.69 1.51 2qubK1 LYS 337 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 2qubK1 LYS 337 HE2 0.04 0.07 0.09 -0.04 2.99 3.14 2qubK1 LYS 337 HE3 0.03 -0.17 0.01 -0.04 2.99 2.82 2qubK1 ASP 338 H -0.00 0.02 -0.26 -0.55 8.40 7.61 2qubK1 ASP 338 HA 0.02 0.13 0.95 -0.75 4.63 4.98 2qubK1 ASP 338 HB2 0.03 -0.02 0.05 -0.04 2.71 2.72 2qubK1 ASP 338 HB3 0.04 0.02 0.15 -0.04 2.70 2.87 2qubK1 SER 339 H -0.06 0.37 -0.28 -0.55 8.46 7.95 2qubK1 SER 339 HA 0.05 0.06 0.51 -0.75 4.49 4.36 2qubK1 SER 339 HB2 -0.22 0.05 0.06 -0.04 3.95 3.80 2qubK1 SER 339 HB3 -0.02 0.09 -0.06 -0.04 3.93 3.91 2qubK1 THR 340 H 0.07 0.26 0.25 -0.55 8.28 8.32 2qubK1 THR 340 HA -0.11 0.28 0.76 -0.75 4.39 4.57 2qubK1 THR 340 HB 0.00 0.01 0.26 -0.04 4.32 4.55 2qubK1 THR 340 HG23 -0.41 -0.03 -0.06 -0.04 1.22 0.68 2qubK1 ILE 341 H -0.03 0.60 0.35 -0.55 8.25 8.62 2qubK1 ILE 341 HA 0.13 0.24 1.07 -0.75 4.18 4.87 2qubK1 ILE 341 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 2qubK1 ILE 341 HG12 -0.07 0.04 -0.27 -0.04 1.49 1.16 2qubK1 ILE 341 HG13 -0.09 0.16 -0.53 -0.04 1.21 0.70 2qubK1 ILE 341 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 2qubK1 ILE 341 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.39 2qubK1 ILE 342 H 0.10 0.83 0.36 -0.55 8.25 8.99 2qubK1 ILE 342 HA 0.05 0.07 0.93 -0.75 4.18 4.48 2qubK1 ILE 342 HB 0.05 -0.04 0.12 -0.04 1.89 1.98 2qubK1 ILE 342 HG12 0.06 0.10 -0.10 -0.04 1.49 1.51 2qubK1 ILE 342 HG13 0.09 -0.06 -0.20 -0.04 1.21 0.99 2qubK1 ILE 342 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 2qubK1 ILE 342 HD13 0.08 0.01 -0.18 -0.04 0.88 0.75 2qubK1 VAL 343 H 0.05 0.64 0.30 -0.55 8.24 8.67 2qubK1 VAL 343 HA 0.09 0.18 0.89 -0.75 4.13 4.55 2qubK1 VAL 343 HB 0.07 -0.04 0.18 -0.04 2.12 2.29 2qubK1 VAL 343 HG13 0.13 0.01 -0.14 -0.04 0.97 0.93 2qubK1 VAL 343 HG23 0.17 0.00 -0.16 -0.04 0.95 0.91 2qubK1 SER 344 H 0.08 0.76 0.29 -0.55 8.46 9.04 2qubK1 SER 344 HA 0.12 0.00 0.54 -0.75 4.49 4.41 2qubK1 SER 344 HB2 0.01 0.01 0.09 -0.04 3.95 4.01 2qubK1 SER 344 HB3 0.07 0.07 0.12 -0.04 3.93 4.15 2qubK1 ASN 345 H 0.19 0.62 0.23 -0.55 8.53 9.03 2qubK1 ASN 345 HA 0.29 0.16 0.65 -0.75 4.76 5.11 2qubK1 ASN 345 HB2 -0.19 -0.05 -0.26 -0.04 2.88 2.34 2qubK1 ASN 345 HB3 0.14 -0.10 0.07 -0.04 2.79 2.87 2qubK1 ASN 345 HD21 -0.04 0.02 -0.10 -0.04 7.03 6.87 2qubK1 ASN 345 HD22 -0.43 -0.14 -0.12 -0.04 7.74 7.01 2qubK1 LEU 346 H 0.23 0.12 -0.02 -0.55 8.37 8.16 2qubK1 LEU 346 HA 0.28 -0.07 0.57 -0.75 4.35 4.38 2qubK1 LEU 346 HB2 0.15 0.05 0.03 -0.04 1.64 1.82 2qubK1 LEU 346 HB3 0.14 -0.07 -0.02 -0.04 1.64 1.65 2qubK1 LEU 346 HG 0.33 0.01 -0.03 -0.04 1.64 1.92 2qubK1 LEU 346 HD13 0.18 0.03 -0.15 -0.04 0.93 0.95 2qubK1 LEU 346 HD23 0.29 -0.05 -0.29 -0.04 0.89 0.80 2qubK1 SER 347 H 0.01 -0.03 0.16 -0.55 8.46 8.05 2qubK1 SER 347 HA -0.12 0.22 0.69 -0.75 4.49 4.54 2qubK1 SER 347 HB2 -0.30 0.26 0.23 -0.04 3.95 4.10 2qubK1 SER 347 HB3 -0.87 0.03 0.15 -0.04 3.93 3.20 2qubK1 ASN 348 H 0.00 0.79 0.34 -0.55 8.53 9.12 2qubK1 ASN 348 HA 0.03 0.06 0.55 -0.75 4.76 4.64 2qubK1 ASN 348 HB2 0.01 0.18 0.18 -0.04 2.88 3.20 2qubK1 ASN 348 HB3 0.01 -0.03 0.12 -0.04 2.79 2.86 2qubK1 ASN 348 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2qubK1 ASN 348 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2qubK1 VAL 349 H -0.02 0.03 -0.34 -0.55 8.24 7.36 2qubK1 VAL 349 HA 0.01 0.20 0.47 -0.75 4.13 4.05 2qubK1 VAL 349 HB 0.01 -0.14 -0.07 -0.04 2.12 1.88 2qubK1 VAL 349 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.87 2qubK1 VAL 349 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 2qubK1 THR 350 H 0.02 0.12 -0.28 -0.55 8.28 7.60 2qubK1 THR 350 HA 0.04 0.27 0.81 -0.75 4.39 4.76 2qubK1 THR 350 HB 0.10 0.07 -0.02 -0.04 4.32 4.43 2qubK1 THR 350 HG23 0.10 -0.01 -0.12 -0.04 1.22 1.14 2qubK1 ARG 351 H 0.02 0.32 -0.06 -0.55 8.46 8.18 2qubK1 ARG 351 HA 0.01 0.03 0.25 -0.75 4.34 3.88 2qubK1 ARG 351 HB2 0.04 0.12 -0.00 -0.04 1.90 2.02 2qubK1 ARG 351 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 2qubK1 ARG 351 HG2 -0.05 0.27 0.00 -0.04 1.67 1.85 2qubK1 ARG 351 HG3 0.01 -0.10 0.02 -0.04 1.67 1.55 2qubK1 ARG 351 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.03 2qubK1 ARG 351 HD3 0.01 -0.05 -0.27 -0.04 3.22 2.86 2qubK1 GLY 352 H -0.03 0.09 -0.37 -0.55 8.43 7.57 2qubK1 GLY 352 HA2 -0.12 0.17 0.40 -0.51 4.01 3.95 2qubK1 GLY 352 HA3 -0.06 0.01 0.23 -0.51 4.01 3.67 2qubK1 ASN 353 H -0.06 0.36 -0.39 -0.55 8.53 7.89 2qubK1 ASN 353 HA -0.09 0.19 0.80 -0.75 4.76 4.90 2qubK1 ASN 353 HB2 0.02 -0.03 0.13 -0.04 2.88 2.95 2qubK1 ASN 353 HB3 -0.01 0.02 -0.14 -0.04 2.79 2.62 2qubK1 ASN 353 HD21 0.02 0.30 0.11 -0.04 7.03 7.41 2qubK1 ASN 353 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.57 2qubK1 THR 354 H -0.13 0.30 -0.04 -0.55 8.28 7.87 2qubK1 THR 354 HA 0.08 0.14 0.95 -0.75 4.39 4.81 2qubK1 THR 354 HB 0.10 -0.00 -0.03 -0.04 4.32 4.35 2qubK1 THR 354 HG23 0.29 0.00 -0.20 -0.04 1.22 1.27 2qubK1 TRP 355 H 0.33 0.13 0.06 -0.55 7.97 7.94 2qubK1 TRP 355 HA -0.04 0.20 0.53 -0.75 4.62 4.56 2qubK1 TRP 355 HB2 0.02 -0.03 0.00 -0.04 3.23 3.18 2qubK1 TRP 355 HB3 -0.03 0.02 -0.22 -0.04 3.23 2.96 2qubK1 TRP 355 HD1 0.02 0.01 -0.08 -0.04 7.22 7.12 2qubK1 TRP 355 HE1 -0.01 0.01 -0.14 -0.04 10.20 10.02 2qubK1 TRP 355 HE3 -0.07 -0.03 -0.62 -0.04 7.59 6.83 2qubK1 TRP 355 HZ2 -0.04 -0.01 -0.14 -0.04 7.44 7.21 2qubK1 TRP 355 HZ3 -0.11 0.13 -0.26 -0.04 7.13 6.84 2qubK1 TRP 355 HH2 -0.09 -0.02 -0.23 -0.04 7.19 6.81 2qubK1 VAL 356 H -0.07 0.77 0.38 -0.55 8.24 8.77 2qubK1 VAL 356 HA -1.25 0.05 0.69 -0.75 4.13 2.87 2qubK1 VAL 356 HB -0.16 -0.02 0.18 -0.04 2.12 2.07 2qubK1 VAL 356 HG13 -0.47 -0.01 -0.19 -0.04 0.97 0.26 2qubK1 VAL 356 HG23 -0.18 0.03 0.05 -0.04 0.95 0.81 2qubK1 GLU 357 H -0.55 0.29 0.18 -0.55 8.60 7.98 2qubK1 GLU 357 HA 0.02 0.26 0.74 -0.75 4.29 4.56 2qubK1 GLU 357 HB2 0.08 -0.01 -0.12 -0.04 2.09 2.00 2qubK1 GLU 357 HB3 0.08 0.04 -0.36 -0.04 1.99 1.72 2qubK1 GLU 357 HG2 0.20 0.17 -0.17 -0.04 2.34 2.50 2qubK1 GLU 357 HG3 0.23 -0.07 -0.32 -0.04 2.34 2.13 2qubK1 ASP 358 H 0.10 0.21 0.04 -0.55 8.40 8.20 2qubK1 ASP 358 HA 0.27 0.07 0.67 -0.75 4.63 4.88 2qubK1 ASP 358 HB2 0.14 0.02 0.04 -0.04 2.71 2.87 2qubK1 ASP 358 HB3 0.14 0.00 0.16 -0.04 2.70 2.96 2qubK1 LEU 359 H 0.42 0.31 0.13 -0.55 8.37 8.69 2qubK1 LEU 359 HA 0.12 0.12 0.42 -0.75 4.35 4.25 2qubK1 LEU 359 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 2qubK1 LEU 359 HB3 -0.03 0.04 0.01 -0.04 1.64 1.62 2qubK1 LEU 359 HG 0.42 0.04 -0.04 -0.04 1.64 2.02 2qubK1 LEU 359 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.78 2qubK1 LEU 359 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 2qubK1 ASN 360 H 0.30 -0.02 -0.24 -0.55 8.53 8.02 2qubK1 ASN 360 HA 0.03 0.03 0.15 -0.75 4.76 4.21 2qubK1 ASN 360 HB2 0.01 -0.00 -0.32 -0.04 2.88 2.52 2qubK1 ASN 360 HB3 -0.05 0.10 0.10 -0.04 2.79 2.90 2qubK1 ASN 360 HD21 -0.50 0.42 -0.30 -0.04 7.03 6.61 2qubK1 ASN 360 HD22 -0.26 0.00 -0.15 -0.04 7.74 7.29 2qubK1 ARG 361 H 0.12 -0.07 -0.31 -0.55 8.46 7.64 2qubK1 ARG 361 HA -0.07 0.09 0.36 -0.75 4.34 3.96 2qubK1 ARG 361 HB2 -0.40 -0.05 -0.03 -0.04 1.90 1.37 2qubK1 ARG 361 HB3 -0.32 -0.01 -0.05 -0.04 1.80 1.37 2qubK1 ARG 361 HG2 -0.10 -0.04 0.02 -0.04 1.67 1.51 2qubK1 ARG 361 HG3 -0.14 0.01 -0.02 -0.04 1.67 1.48 2qubK1 ARG 361 HD2 -0.22 -0.05 -0.05 -0.04 3.22 2.86 2qubK1 ARG 361 HD3 -0.11 0.03 -0.02 -0.04 3.22 3.08 2qubK1 ASN 362 H -0.08 0.12 0.15 -0.55 8.53 8.17 2qubK1 ASN 362 HA -0.15 -0.01 0.33 -0.75 4.76 4.17 2qubK1 ASN 362 HB2 -0.36 0.07 -0.18 -0.04 2.88 2.38 2qubK1 ASN 362 HB3 -0.78 0.00 0.14 -0.04 2.79 2.11 2qubK1 ASN 362 HD21 0.04 0.06 0.06 -0.04 7.03 7.15 2qubK1 ASN 362 HD22 -0.07 0.00 0.09 -0.04 7.74 7.72 2qubK1 ALA 363 H -0.10 0.29 -0.11 -0.55 8.40 7.92 2qubK1 ALA 363 HA -0.10 0.03 0.52 -0.75 4.34 4.04 2qubK1 ALA 363 HB3 -0.03 0.03 -0.23 -0.04 1.41 1.14 2qubK1 GLU 364 H -0.03 0.16 0.07 -0.55 8.60 8.24 2qubK1 GLU 364 HA -0.04 0.01 0.49 -0.75 4.29 3.98 2qubK1 GLU 364 HB2 0.01 0.08 0.02 -0.04 2.09 2.16 2qubK1 GLU 364 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 2qubK1 GLU 364 HG2 -0.02 -0.05 -0.06 -0.04 2.34 2.16 2qubK1 GLU 364 HG3 -0.02 0.03 -0.09 -0.04 2.34 2.23 2qubK1 THR 365 H -0.04 0.04 0.13 -0.55 8.28 7.86 2qubK1 THR 365 HA -0.14 0.04 0.35 -0.75 4.39 3.90 2qubK1 THR 365 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 2qubK1 THR 365 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.20 2qubK1 HIS 366 H -0.14 0.04 0.17 -0.55 8.41 7.93 2qubK1 HIS 366 HA 0.04 0.13 0.50 -0.75 4.63 4.55 2qubK1 HIS 366 HB2 0.05 -0.08 0.06 -0.04 3.26 3.25 2qubK1 HIS 366 HB3 0.06 0.07 0.06 -0.04 3.20 3.34 2qubK1 HIS 366 HD2 0.05 0.08 -0.07 -0.04 6.97 6.98 2qubK1 HIS 366 HE1 0.11 -0.15 -0.07 -0.04 7.75 7.60 2qubK1 SER 367 H 0.13 0.25 0.23 -0.55 8.46 8.54 2qubK1 SER 367 HA 0.08 0.12 0.63 -0.75 4.49 4.56 2qubK1 SER 367 HB2 0.05 -0.11 0.15 -0.04 3.95 4.01 2qubK1 SER 367 HB3 0.06 0.08 -0.12 -0.04 3.93 3.90 2qubK1 GLY 368 H 0.06 0.04 0.16 -0.55 8.43 8.13 2qubK1 GLY 368 HA2 0.06 -0.01 0.39 -0.51 4.01 3.95 2qubK1 GLY 368 HA3 0.07 0.13 0.62 -0.51 4.01 4.33 2qubK1 PRO 369 HA -0.02 0.15 0.57 -0.51 4.44 4.63 2qubK1 PRO 369 HB2 -0.13 0.03 -0.06 -0.04 2.28 2.08 2qubK1 PRO 369 HB3 0.07 -0.05 0.10 -0.04 2.02 2.10 2qubK1 PRO 369 HG2 0.13 0.01 0.07 -0.04 2.03 2.21 2qubK1 PRO 369 HG3 0.12 0.07 0.08 -0.04 2.03 2.26 2qubK1 PRO 369 HD2 0.10 0.10 0.28 -0.04 3.68 4.11 2qubK1 PRO 369 HD3 0.09 0.11 0.21 -0.04 3.65 4.01 2qubK1 THR 370 H -0.13 0.51 0.39 -0.55 8.28 8.51 2qubK1 THR 370 HA 0.03 0.33 1.06 -0.75 4.39 5.06 2qubK1 THR 370 HB -0.03 -0.09 0.10 -0.04 4.32 4.26 2qubK1 THR 370 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2qubK1 PHE 371 H 0.27 0.73 0.35 -0.55 8.34 9.14 2qubK1 PHE 371 HA 0.06 0.23 1.05 -0.75 4.62 5.20 2qubK1 PHE 371 HB2 -0.01 -0.01 0.18 -0.04 3.15 3.27 2qubK1 PHE 371 HB3 0.05 -0.02 0.00 -0.04 3.06 3.05 2qubK1 PHE 371 HD2 -0.08 0.12 -0.06 -0.04 7.28 7.21 2qubK1 PHE 371 HE2 -0.41 0.01 -0.11 -0.04 7.38 6.84 2qubK1 PHE 371 HZ -0.45 0.15 -0.22 -0.04 7.32 6.76 2qubK1 ILE 372 H 0.17 0.69 0.37 -0.55 8.25 8.93 2qubK1 ILE 372 HA 0.12 0.24 1.11 -0.75 4.18 4.89 2qubK1 ILE 372 HB 0.13 -0.06 0.08 -0.04 1.89 2.00 2qubK1 ILE 372 HG12 0.07 0.02 -0.23 -0.04 1.49 1.31 2qubK1 ILE 372 HG13 0.06 -0.03 -0.34 -0.04 1.21 0.86 2qubK1 ILE 372 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 2qubK1 ILE 372 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.69 2qubK1 ILE 373 H 0.12 0.75 0.32 -0.55 8.25 8.88 2qubK1 ILE 373 HA 0.18 0.08 0.86 -0.75 4.18 4.55 2qubK1 ILE 373 HB 0.12 -0.06 0.18 -0.04 1.89 2.08 2qubK1 ILE 373 HG12 0.14 0.00 -0.18 -0.04 1.49 1.42 2qubK1 ILE 373 HG13 0.12 0.01 -0.13 -0.04 1.21 1.16 2qubK1 ILE 373 HG23 0.12 0.05 -0.17 -0.04 0.93 0.89 2qubK1 ILE 373 HD13 0.23 -0.00 -0.23 -0.04 0.88 0.84 2qubK1 GLY 374 H 0.14 0.64 0.30 -0.55 8.43 8.97 2qubK1 GLY 374 HA2 0.05 -0.07 0.48 -0.51 4.01 3.96 2qubK1 GLY 374 HA3 0.07 0.19 0.43 -0.51 4.01 4.18 2qubK1 SER 375 H 0.04 0.15 0.15 -0.55 8.46 8.25 2qubK1 SER 375 HA 0.07 0.19 0.85 -0.75 4.49 4.85 2qubK1 SER 375 HB2 0.07 -0.05 0.10 -0.04 3.95 4.03 2qubK1 SER 375 HB3 0.08 0.05 -0.04 -0.04 3.93 3.98 2qubK1 ASP 376 H 0.04 0.10 0.10 -0.55 8.40 8.09 2qubK1 ASP 376 HA 0.03 0.19 0.62 -0.75 4.63 4.72 2qubK1 ASP 376 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 2qubK1 ASP 376 HB3 0.02 -0.03 0.11 -0.04 2.70 2.77 2qubK1 GLY 377 H 0.02 -0.11 -0.56 -0.55 8.43 7.23 2qubK1 GLY 377 HA2 0.01 0.11 0.66 -0.51 4.01 4.28 2qubK1 GLY 377 HA3 0.01 -0.05 0.20 -0.51 4.01 3.66 2qubK1 ASN 378 H -0.02 0.06 0.06 -0.55 8.53 8.09 2qubK1 ASN 378 HA -0.04 0.17 0.44 -0.75 4.76 4.57 2qubK1 ASN 378 HB2 -0.04 -0.10 0.17 -0.04 2.88 2.88 2qubK1 ASN 378 HB3 -0.06 0.20 0.09 -0.04 2.79 2.98 2qubK1 ASN 378 HD21 -0.01 -0.06 0.07 -0.04 7.03 7.00 2qubK1 ASN 378 HD22 -0.02 0.04 0.06 -0.04 7.74 7.78 2qubK1 ASP 379 H -0.11 0.26 0.09 -0.55 8.40 8.09 2qubK1 ASP 379 HA -0.14 0.17 0.81 -0.75 4.63 4.72 2qubK1 ASP 379 HB2 -0.16 0.03 0.02 -0.04 2.71 2.56 2qubK1 ASP 379 HB3 -0.12 -0.03 -0.02 -0.04 2.70 2.49 2qubK1 LEU 380 H -0.30 0.27 0.22 -0.55 8.37 8.02 2qubK1 LEU 380 HA -0.60 0.22 0.89 -0.75 4.35 4.10 2qubK1 LEU 380 HB2 -0.92 0.11 0.06 -0.04 1.64 0.85 2qubK1 LEU 380 HB3 -2.76 -0.04 -0.08 -0.04 1.64 -1.28 2qubK1 LEU 380 HG -0.51 0.10 -0.12 -0.04 1.64 1.06 2qubK1 LEU 380 HD13 -0.83 0.01 -0.34 -0.04 0.93 -0.27 2qubK1 LEU 380 HD23 -0.57 0.02 -0.08 -0.04 0.89 0.22 2qubK1 ILE 381 H -0.05 0.75 0.28 -0.55 8.25 8.68 2qubK1 ILE 381 HA 0.09 0.16 1.02 -0.75 4.18 4.70 2qubK1 ILE 381 HB -0.13 0.02 0.02 -0.04 1.89 1.77 2qubK1 ILE 381 HG12 -0.03 0.01 -0.16 -0.04 1.49 1.28 2qubK1 ILE 381 HG13 -0.15 -0.12 -0.56 -0.04 1.21 0.33 2qubK1 ILE 381 HG23 0.21 -0.01 -0.20 -0.04 0.93 0.88 2qubK1 ILE 381 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 2qubK1 LYS 382 H 0.17 0.74 0.21 -0.55 8.42 8.98 2qubK1 LYS 382 HA 0.07 0.24 1.03 -0.75 4.32 4.91 2qubK1 LYS 382 HB2 -0.21 -0.02 -0.18 -0.04 1.87 1.42 2qubK1 LYS 382 HB3 0.11 -0.02 -0.10 -0.04 1.79 1.74 2qubK1 LYS 382 HG2 -0.09 -0.07 -0.22 -0.04 1.46 1.04 2qubK1 LYS 382 HG3 -0.04 0.12 -0.62 -0.04 1.46 0.87 2qubK1 LYS 382 HD2 -0.26 -0.05 -0.24 -0.04 1.69 1.10 2qubK1 LYS 382 HD3 -0.41 -0.03 -0.17 -0.04 1.68 1.03 2qubK1 LYS 382 HE2 -0.11 0.07 -0.17 -0.04 2.99 2.74 2qubK1 LYS 382 HE3 -0.17 -0.02 -0.16 -0.04 2.99 2.59 2qubK1 GLY 383 H 0.06 0.66 0.30 -0.55 8.43 8.91 2qubK1 GLY 383 HA2 0.03 0.04 0.70 -0.51 4.01 4.27 2qubK1 GLY 383 HA3 0.03 0.06 0.34 -0.51 4.01 3.93 2qubK1 GLY 384 H 0.01 0.09 0.05 -0.55 8.43 8.03 2qubK1 GLY 384 HA2 -0.01 0.17 0.53 -0.51 4.01 4.19 2qubK1 GLY 384 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2qubK1 LYS 385 H 0.00 0.14 0.05 -0.55 8.42 8.07 2qubK1 LYS 385 HA -0.02 0.08 -0.02 -0.75 4.32 3.60 2qubK1 LYS 385 HB2 0.00 -0.02 -0.00 -0.04 1.87 1.81 2qubK1 LYS 385 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 2qubK1 LYS 385 HG2 -0.02 0.16 -0.12 -0.04 1.46 1.44 2qubK1 LYS 385 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2qubK1 LYS 385 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2qubK1 LYS 385 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2qubK1 LYS 385 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 2qubK1 LYS 385 HE3 -0.02 0.09 0.02 -0.04 2.99 3.04 2qubK1 GLY 386 H 0.00 -0.08 -0.41 -0.55 8.43 7.40 2qubK1 GLY 386 HA2 0.02 0.12 0.56 -0.51 4.01 4.20 2qubK1 GLY 386 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 2qubK1 ASN 387 H -0.00 0.12 0.12 -0.55 8.53 8.21 2qubK1 ASN 387 HA -0.08 0.26 0.71 -0.75 4.76 4.89 2qubK1 ASN 387 HB2 -0.04 -0.07 0.20 -0.04 2.88 2.93 2qubK1 ASN 387 HB3 -0.12 0.12 0.19 -0.04 2.79 2.94 2qubK1 ASN 387 HD21 0.05 0.06 0.04 -0.04 7.03 7.14 2qubK1 ASN 387 HD22 0.03 0.00 0.11 -0.04 7.74 7.84 2qubK1 ASP 388 H -0.25 0.32 0.27 -0.55 8.40 8.19 2qubK1 ASP 388 HA -0.24 0.26 1.12 -0.75 4.63 5.02 2qubK1 ASP 388 HB2 -0.11 0.02 0.03 -0.04 2.71 2.60 2qubK1 ASP 388 HB3 -0.09 -0.00 -0.05 -0.04 2.70 2.52 2qubK1 TYR 389 H -0.25 0.76 0.42 -0.55 8.29 8.66 2qubK1 TYR 389 HA -0.52 0.23 1.00 -0.75 4.56 4.51 2qubK1 TYR 389 HB2 -0.80 -0.03 0.21 -0.04 3.06 2.40 2qubK1 TYR 389 HB3 -1.76 -0.03 0.04 -0.04 2.98 1.19 2qubK1 TYR 389 HD2 -1.04 0.02 -0.09 -0.04 7.15 6.00 2qubK1 TYR 389 HE2 -0.22 -0.00 -0.07 -0.04 6.85 6.52 2qubK1 LEU 390 H -0.02 0.70 0.35 -0.55 8.37 8.86 2qubK1 LEU 390 HA 0.22 0.20 1.03 -0.75 4.35 5.04 2qubK1 LEU 390 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 2qubK1 LEU 390 HB3 0.38 0.04 -0.04 -0.04 1.64 1.98 2qubK1 LEU 390 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 2qubK1 LEU 390 HD13 0.20 -0.00 -0.10 -0.04 0.93 0.98 2qubK1 LEU 390 HD23 0.09 0.00 -0.24 -0.04 0.89 0.70 2qubK1 GLU 391 H 0.32 0.74 0.36 -0.55 8.60 9.48 2qubK1 GLU 391 HA 0.27 0.18 1.11 -0.75 4.29 5.10 2qubK1 GLU 391 HB2 0.38 -0.05 -0.03 -0.04 2.09 2.35 2qubK1 GLU 391 HB3 0.23 -0.01 0.24 -0.04 1.99 2.40 2qubK1 GLU 391 HG2 0.09 -0.00 -0.13 -0.04 2.34 2.26 2qubK1 GLU 391 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2qubK1 GLY 392 H 0.33 0.71 0.27 -0.55 8.43 9.19 2qubK1 GLY 392 HA2 0.16 -0.05 0.47 -0.51 4.01 4.08 2qubK1 GLY 392 HA3 0.32 0.16 0.32 -0.51 4.01 4.30 2qubK1 ARG 393 H 0.12 -0.11 -0.14 -0.55 8.46 7.77 2qubK1 ARG 393 HA 0.05 -0.15 0.25 -0.75 4.34 3.74 2qubK1 ARG 393 HB2 0.06 0.46 -0.19 -0.04 1.90 2.19 2qubK1 ARG 393 HB3 0.05 -0.28 0.08 -0.04 1.80 1.61 2qubK1 ARG 393 HG2 0.05 -0.07 -0.07 -0.04 1.67 1.54 2qubK1 ARG 393 HG3 0.08 -0.06 -0.35 -0.04 1.67 1.30 2qubK1 ARG 393 HD2 0.07 -0.01 -0.12 -0.04 3.22 3.12 2qubK1 ARG 393 HD3 0.07 0.22 -0.33 -0.04 3.22 3.15 2qubK1 ASP 394 H 0.04 -0.07 0.12 -0.55 8.40 7.94 2qubK1 ASP 394 HA 0.04 -0.04 0.36 -0.75 4.63 4.24 2qubK1 ASP 394 HB2 0.03 -0.01 0.16 -0.04 2.71 2.85 2qubK1 ASP 394 HB3 0.02 -0.07 0.14 -0.04 2.70 2.74 2qubK1 GLY 395 H 0.03 -0.14 -0.02 -0.55 8.43 7.75 2qubK1 GLY 395 HA2 0.02 -0.17 0.24 -0.51 4.01 3.58 2qubK1 GLY 395 HA3 0.01 0.31 0.18 -0.51 4.01 4.00 2qubK1 ASP 396 H 0.01 0.03 0.05 -0.55 8.40 7.95 2qubK1 ASP 396 HA 0.05 0.14 0.60 -0.75 4.63 4.67 2qubK1 ASP 396 HB2 0.03 -0.07 0.22 -0.04 2.71 2.84 2qubK1 ASP 396 HB3 0.10 0.19 0.13 -0.04 2.70 3.07 2qubK1 ASP 397 H 0.01 0.25 0.12 -0.55 8.40 8.23 2qubK1 ASP 397 HA -0.17 0.20 0.85 -0.75 4.63 4.76 2qubK1 ASP 397 HB2 -0.08 0.01 0.08 -0.04 2.71 2.68 2qubK1 ASP 397 HB3 -0.49 -0.06 0.02 -0.04 2.70 2.13 2qubK1 ILE 398 H -0.31 0.68 0.40 -0.55 8.25 8.47 2qubK1 ILE 398 HA -0.03 0.19 1.08 -0.75 4.18 4.67 2qubK1 ILE 398 HB -0.14 -0.04 0.14 -0.04 1.89 1.81 2qubK1 ILE 398 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 2qubK1 ILE 398 HG13 -0.10 0.07 -0.17 -0.04 1.21 0.96 2qubK1 ILE 398 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 2qubK1 ILE 398 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 2qubK1 PHE 399 H 0.20 0.68 0.39 -0.55 8.34 9.05 2qubK1 PHE 399 HA 0.16 0.32 1.10 -0.75 4.62 5.44 2qubK1 PHE 399 HB2 0.17 -0.06 0.11 -0.04 3.15 3.33 2qubK1 PHE 399 HB3 0.13 0.03 -0.03 -0.04 3.06 3.15 2qubK1 PHE 399 HD2 0.12 0.08 -0.12 -0.04 7.28 7.32 2qubK1 PHE 399 HE2 0.09 -0.01 -0.25 -0.04 7.38 7.17 2qubK1 PHE 399 HZ 0.08 0.02 -0.11 -0.04 7.32 7.28 2qubK1 ARG 400 H 0.14 0.71 0.47 -0.55 8.46 9.22 2qubK1 ARG 400 HA -0.50 0.25 0.68 -0.75 4.34 4.02 2qubK1 ARG 400 HB2 -0.43 -0.05 0.01 -0.04 1.90 1.39 2qubK1 ARG 400 HB3 -0.35 0.02 0.01 -0.04 1.80 1.45 2qubK1 ARG 400 HG2 -0.33 0.16 0.03 -0.04 1.67 1.49 2qubK1 ARG 400 HG3 -0.24 -0.07 -0.38 -0.04 1.67 0.94 2qubK1 ARG 400 HD2 -2.07 -0.03 -0.16 -0.04 3.22 0.92 2qubK1 ARG 400 HD3 -0.69 0.02 -0.11 -0.04 3.22 2.40 2qubK1 ASP 401 H -0.13 0.35 0.09 -0.55 8.40 8.16 2qubK1 ASP 401 HA -0.00 0.19 0.56 -0.75 4.63 4.62 2qubK1 ASP 401 HB2 0.15 0.01 -0.17 -0.04 2.71 2.66 2qubK1 ASP 401 HB3 0.21 -0.01 -0.12 -0.04 2.70 2.74 2qubK1 ALA 402 H -0.02 0.43 -0.09 -0.55 8.40 8.17 2qubK1 ALA 402 HA -0.04 0.11 0.33 -0.75 4.34 3.99 2qubK1 ALA 402 HB3 -0.04 -0.05 -0.12 -0.04 1.41 1.16 2qubK1 GLY 403 H -0.02 0.27 -0.22 -0.55 8.43 7.92 2qubK1 GLY 403 HA2 -0.05 -0.03 0.18 -0.51 4.01 3.60 2qubK1 GLY 403 HA3 -0.04 0.08 0.65 -0.51 4.01 4.20 2qubK1 GLY 404 H -0.11 -0.01 0.12 -0.55 8.43 7.88 2qubK1 GLY 404 HA2 -0.06 -0.03 0.27 -0.51 4.01 3.67 2qubK1 GLY 404 HA3 -0.02 0.19 0.19 -0.51 4.01 3.86 2qubK1 TYR 405 H 0.14 0.11 0.06 -0.55 8.29 8.05 2qubK1 TYR 405 HA -0.06 0.36 0.92 -0.75 4.56 5.03 2qubK1 TYR 405 HB2 -0.05 -0.10 0.13 -0.04 3.06 2.99 2qubK1 TYR 405 HB3 -0.05 0.06 0.03 -0.04 2.98 2.98 2qubK1 TYR 405 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.08 2qubK1 TYR 405 HE2 -0.00 0.07 -0.07 -0.04 6.85 6.81 2qubK1 ASN 406 H -0.08 0.59 0.40 -0.55 8.53 8.89 2qubK1 ASN 406 HA -0.34 0.21 1.18 -0.75 4.76 5.05 2qubK1 ASN 406 HB2 -0.13 -0.08 -0.08 -0.04 2.88 2.55 2qubK1 ASN 406 HB3 -0.17 0.08 0.05 -0.04 2.79 2.71 2qubK1 ASN 406 HD21 -0.08 0.26 -0.52 -0.04 7.03 6.65 2qubK1 ASN 406 HD22 -0.10 -0.07 -0.30 -0.04 7.74 7.23 2qubK1 LEU 407 H -0.48 0.59 0.47 -0.55 8.37 8.40 2qubK1 LEU 407 HA -0.11 0.25 0.99 -0.75 4.35 4.73 2qubK1 LEU 407 HB2 -0.15 -0.06 0.17 -0.04 1.64 1.56 2qubK1 LEU 407 HB3 0.20 -0.01 0.02 -0.04 1.64 1.81 2qubK1 LEU 407 HG -0.12 -0.04 -0.20 -0.04 1.64 1.23 2qubK1 LEU 407 HD13 0.35 0.01 -0.07 -0.04 0.93 1.19 2qubK1 LEU 407 HD23 0.01 0.05 0.01 -0.04 0.89 0.92 2qubK1 ILE 408 H -0.07 0.70 0.41 -0.55 8.25 8.74 2qubK1 ILE 408 HA -0.04 0.23 1.11 -0.75 4.18 4.72 2qubK1 ILE 408 HB -0.25 -0.06 0.09 -0.04 1.89 1.63 2qubK1 ILE 408 HG12 -0.12 0.03 -0.17 -0.04 1.49 1.19 2qubK1 ILE 408 HG13 -0.14 -0.06 -0.51 -0.04 1.21 0.47 2qubK1 ILE 408 HG23 -0.89 0.00 -0.20 -0.04 0.93 -0.20 2qubK1 ILE 408 HD13 0.05 0.00 -0.21 -0.04 0.88 0.68 2qubK1 ALA 409 H 0.09 0.81 0.34 -0.55 8.40 9.09 2qubK1 ALA 409 HA -0.03 0.09 1.03 -0.75 4.34 4.67 2qubK1 ALA 409 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.41 2qubK1 GLY 410 H -0.02 0.57 0.11 -0.55 8.43 8.53 2qubK1 GLY 410 HA2 0.34 -0.03 0.34 -0.51 4.01 4.14 2qubK1 GLY 410 HA3 0.13 0.21 0.29 -0.51 4.01 4.13 2qubK1 GLY 411 H 0.04 -0.13 -0.22 -0.55 8.43 7.58 2qubK1 GLY 411 HA2 0.03 -0.11 0.22 -0.51 4.01 3.63 2qubK1 GLY 411 HA3 0.06 0.13 0.41 -0.51 4.01 4.10 2qubK1 LYS 412 H 0.04 -0.05 -0.01 -0.55 8.42 7.84 2qubK1 LYS 412 HA 0.04 0.04 0.52 -0.75 4.32 4.17 2qubK1 LYS 412 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 2qubK1 LYS 412 HB3 0.03 -0.06 0.10 -0.04 1.79 1.82 2qubK1 LYS 412 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 2qubK1 LYS 412 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2qubK1 LYS 412 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2qubK1 LYS 412 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 2qubK1 LYS 412 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2qubK1 LYS 412 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2qubK1 GLY 413 H 0.04 -0.02 0.11 -0.55 8.43 8.03 2qubK1 GLY 413 HA2 0.06 -0.09 0.25 -0.51 4.01 3.72 2qubK1 GLY 413 HA3 0.06 0.29 0.32 -0.51 4.01 4.17 2qubK1 HIS 414 H 0.14 0.08 0.07 -0.55 8.41 8.15 2qubK1 HIS 414 HA 0.04 0.10 0.77 -0.75 4.63 4.79 2qubK1 HIS 414 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 2qubK1 HIS 414 HB3 0.02 -0.03 0.19 -0.04 3.20 3.34 2qubK1 HIS 414 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 2qubK1 HIS 414 HE1 0.03 -0.03 -0.16 -0.04 7.75 7.55 2qubK1 ASN 415 H -0.11 0.19 0.21 -0.55 8.53 8.27 2qubK1 ASN 415 HA 0.01 0.31 1.03 -0.75 4.76 5.36 2qubK1 ASN 415 HB2 0.10 0.10 0.21 -0.04 2.88 3.24 2qubK1 ASN 415 HB3 0.30 -0.02 0.09 -0.04 2.79 3.12 2qubK1 ASN 415 HD21 0.08 0.33 -0.51 -0.04 7.03 6.89 2qubK1 ASN 415 HD22 0.06 0.29 0.09 -0.04 7.74 8.15 2qubK1 ILE 416 H 0.09 0.76 0.45 -0.55 8.25 9.00 2qubK1 ILE 416 HA 0.05 0.22 1.10 -0.75 4.18 4.79 2qubK1 ILE 416 HB 0.06 -0.00 0.13 -0.04 1.89 2.04 2qubK1 ILE 416 HG12 0.02 -0.03 -0.18 -0.04 1.49 1.26 2qubK1 ILE 416 HG13 -0.01 0.03 -0.34 -0.04 1.21 0.85 2qubK1 ILE 416 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.68 2qubK1 ILE 416 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 2qubK1 PHE 417 H 0.22 0.53 0.36 -0.55 8.34 8.89 2qubK1 PHE 417 HA 0.20 0.21 1.06 -0.75 4.62 5.34 2qubK1 PHE 417 HB2 0.04 -0.01 -0.02 -0.04 3.15 3.11 2qubK1 PHE 417 HB3 0.02 -0.04 0.11 -0.04 3.06 3.10 2qubK1 PHE 417 HD2 0.02 -0.06 -0.26 -0.04 7.28 6.93 2qubK1 PHE 417 HE2 -0.01 -0.02 -0.27 -0.04 7.38 7.04 2qubK1 PHE 417 HZ -0.02 0.04 -0.18 -0.04 7.32 7.12 2qubK1 ASP 418 H -0.49 0.88 0.27 -0.55 8.40 8.51 2qubK1 ASP 418 HA -0.01 0.13 0.89 -0.75 4.63 4.88 2qubK1 ASP 418 HB2 0.01 -0.03 -0.06 -0.04 2.71 2.58 2qubK1 ASP 418 HB3 -0.13 0.12 0.12 -0.04 2.70 2.77 2qubK1 THR 419 H 0.05 0.70 0.32 -0.55 8.28 8.81 2qubK1 THR 419 HA 0.07 0.13 0.46 -0.75 4.39 4.29 2qubK1 THR 419 HB 0.10 0.02 0.01 -0.04 4.32 4.41 2qubK1 THR 419 HG23 0.23 0.04 -0.06 -0.04 1.22 1.39 2qubK1 GLN 420 H -0.04 0.06 -0.24 -0.55 8.47 7.70 2qubK1 GLN 420 HA -0.05 -0.03 0.16 -0.75 4.36 3.69 2qubK1 GLN 420 HB2 -0.09 0.22 -0.09 -0.04 2.15 2.15 2qubK1 GLN 420 HB3 -0.09 -0.03 0.14 -0.04 2.02 2.01 2qubK1 GLN 420 HG2 -0.13 -0.05 -0.11 -0.04 2.40 2.07 2qubK1 GLN 420 HG3 -0.19 0.11 -0.29 -0.04 2.39 1.97 2qubK1 GLN 420 HE21 -0.22 -0.00 -0.07 -0.04 6.97 6.63 2qubK1 GLN 420 HE22 -0.14 -0.03 -0.07 -0.04 7.69 7.41 2qubK1 GLN 421 H 0.00 0.10 -0.32 -0.55 8.47 7.71 2qubK1 GLN 421 HA -0.02 0.17 0.50 -0.75 4.36 4.26 2qubK1 GLN 421 HB2 -0.01 -0.14 0.17 -0.04 2.15 2.13 2qubK1 GLN 421 HB3 -0.02 0.17 -0.13 -0.04 2.02 2.00 2qubK1 GLN 421 HG2 0.01 0.16 -0.25 -0.04 2.40 2.27 2qubK1 GLN 421 HG3 0.01 0.07 -0.31 -0.04 2.39 2.11 2qubK1 GLN 421 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 2qubK1 GLN 421 HE22 0.01 0.09 -0.06 -0.04 7.69 7.69 2qubK1 ALA 422 H -0.00 0.13 0.16 -0.55 8.40 8.13 2qubK1 ALA 422 HA 0.01 0.07 0.34 -0.75 4.34 4.00 2qubK1 ALA 422 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2qubK1 LEU 423 H 0.02 0.12 0.15 -0.55 8.37 8.11 2qubK1 LEU 423 HA -0.01 0.13 0.38 -0.75 4.35 4.09 2qubK1 LEU 423 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.62 2qubK1 LEU 423 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.60 2qubK1 LEU 423 HG -0.09 0.08 -0.10 -0.04 1.64 1.48 2qubK1 LEU 423 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.69 2qubK1 LEU 423 HD23 -0.40 -0.00 -0.06 -0.04 0.89 0.39 2qubK1 LYS 424 H -0.00 -0.01 -0.29 -0.55 8.42 7.57 2qubK1 LYS 424 HA -0.00 0.14 0.31 -0.75 4.32 4.01 2qubK1 LYS 424 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 2qubK1 LYS 424 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 2qubK1 LYS 424 HG2 -0.00 -0.10 -0.03 -0.04 1.46 1.28 2qubK1 LYS 424 HG3 -0.00 0.09 -0.30 -0.04 1.46 1.21 2qubK1 LYS 424 HD2 -0.00 0.05 -0.09 -0.04 1.69 1.61 2qubK1 LYS 424 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2qubK1 LYS 424 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2qubK1 LYS 424 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2qubK1 ASN 425 H 0.00 0.37 -0.62 -0.55 8.53 7.73 2qubK1 ASN 425 HA 0.01 0.12 0.59 -0.75 4.76 4.72 2qubK1 ASN 425 HB2 0.01 0.19 0.01 -0.04 2.88 3.04 2qubK1 ASN 425 HB3 0.00 -0.06 0.10 -0.04 2.79 2.79 2qubK1 ASN 425 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2qubK1 ASN 425 HD22 -0.00 0.00 0.04 -0.04 7.74 7.73 2qubK1 THR 426 H 0.01 0.53 -0.27 -0.55 8.28 8.00 2qubK1 THR 426 HA 0.03 0.23 0.92 -0.75 4.39 4.82 2qubK1 THR 426 HB 0.02 0.01 0.01 -0.04 4.32 4.31 2qubK1 THR 426 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 2qubK1 GLU 427 H 0.09 0.55 0.23 -0.55 8.60 8.92 2qubK1 GLU 427 HA 0.12 0.10 0.76 -0.75 4.29 4.52 2qubK1 GLU 427 HB2 0.29 -0.07 0.17 -0.04 2.09 2.44 2qubK1 GLU 427 HB3 0.37 -0.01 0.00 -0.04 1.99 2.31 2qubK1 GLU 427 HG2 0.09 0.01 -0.02 -0.04 2.34 2.38 2qubK1 GLU 427 HG3 0.07 0.06 -0.02 -0.04 2.34 2.41 2qubK1 VAL 428 H 0.11 0.20 0.17 -0.55 8.24 8.17 2qubK1 VAL 428 HA -0.05 0.37 1.10 -0.75 4.13 4.79 2qubK1 VAL 428 HB 0.05 -0.04 0.10 -0.04 2.12 2.19 2qubK1 VAL 428 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2qubK1 VAL 428 HG23 -0.02 0.04 -0.25 -0.04 0.95 0.69 2qubK1 ALA 429 H -0.37 0.65 0.33 -0.55 8.40 8.46 2qubK1 ALA 429 HA -0.31 0.13 0.66 -0.75 4.34 4.07 2qubK1 ALA 429 HB3 -0.90 0.00 -0.09 -0.04 1.41 0.39 2qubK1 TYR 430 H -0.60 0.27 0.06 -0.55 8.29 7.47 2qubK1 TYR 430 HA -0.47 0.27 0.97 -0.75 4.56 4.58 2qubK1 TYR 430 HB2 -0.91 0.04 -0.37 -0.04 3.06 1.78 2qubK1 TYR 430 HB3 -1.21 0.07 -0.01 -0.04 2.98 1.79 2qubK1 TYR 430 HD2 -0.16 0.10 -0.28 -0.04 7.15 6.78 2qubK1 TYR 430 HE2 -0.07 0.05 -0.41 -0.04 6.85 6.38 2qubK1 ASP 431 H -0.68 0.51 0.22 -0.55 8.40 7.90 2qubK1 ASP 431 HA -0.68 0.23 0.65 -0.75 4.63 4.07 2qubK1 ASP 431 HB2 -0.43 0.08 0.15 -0.04 2.71 2.47 2qubK1 ASP 431 HB3 -1.35 0.03 0.04 -0.04 2.70 1.38 2qubK1 GLY 432 H -1.43 0.09 -0.51 -0.55 8.43 6.03 2qubK1 GLY 432 HA2 -0.39 0.03 0.24 -0.51 4.01 3.38 2qubK1 GLY 432 HA3 -0.28 0.23 0.75 -0.51 4.01 4.21 2qubK1 ASN 433 H -0.62 -0.13 -0.27 -0.55 8.53 6.97 2qubK1 ASN 433 HA -0.14 0.22 0.78 -0.75 4.76 4.86 2qubK1 ASN 433 HB2 -0.13 0.08 -0.14 -0.04 2.88 2.65 2qubK1 ASN 433 HB3 -0.16 -0.04 -0.01 -0.04 2.79 2.54 2qubK1 ASN 433 HD21 -0.02 -0.03 0.05 -0.04 7.03 6.98 2qubK1 ASN 433 HD22 -0.03 0.10 0.15 -0.04 7.74 7.91 2qubK1 THR 434 H -0.37 -0.03 0.11 -0.55 8.28 7.44 2qubK1 THR 434 HA -0.16 0.29 0.88 -0.75 4.39 4.64 2qubK1 THR 434 HB -0.26 -0.05 0.03 -0.04 4.32 3.99 2qubK1 THR 434 HG23 -0.55 0.04 -0.23 -0.04 1.22 0.44 2qubK1 LEU 435 H -0.16 0.74 0.34 -0.55 8.37 8.75 2qubK1 LEU 435 HA 0.01 0.16 0.89 -0.75 4.35 4.66 2qubK1 LEU 435 HB2 -0.02 0.00 0.06 -0.04 1.64 1.63 2qubK1 LEU 435 HB3 -0.17 -0.03 0.17 -0.04 1.64 1.57 2qubK1 LEU 435 HG -0.18 0.04 -0.22 -0.04 1.64 1.23 2qubK1 LEU 435 HD13 -0.14 0.05 -0.07 -0.04 0.93 0.73 2qubK1 LEU 435 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 2qubK1 TYR 436 H -0.13 0.75 0.33 -0.55 8.29 8.69 2qubK1 TYR 436 HA -0.23 0.32 1.00 -0.75 4.56 4.90 2qubK1 TYR 436 HB2 -0.90 -0.10 0.02 -0.04 3.06 2.04 2qubK1 TYR 436 HB3 -0.67 0.05 -0.10 -0.04 2.98 2.21 2qubK1 TYR 436 HD2 -0.24 0.06 -0.18 -0.04 7.15 6.74 2qubK1 TYR 436 HE2 -0.26 -0.06 -0.10 -0.04 6.85 6.39 2qubK1 LEU 437 H -0.10 0.60 0.31 -0.55 8.37 8.63 2qubK1 LEU 437 HA -0.02 0.42 1.07 -0.75 4.35 5.07 2qubK1 LEU 437 HB2 -0.22 -0.07 0.05 -0.04 1.64 1.36 2qubK1 LEU 437 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.44 2qubK1 LEU 437 HG -0.30 -0.04 -0.45 -0.04 1.64 0.80 2qubK1 LEU 437 HD13 -0.74 -0.02 -0.18 -0.04 0.93 -0.04 2qubK1 LEU 437 HD23 -0.13 0.04 -0.17 -0.04 0.89 0.59 2qubK1 ARG 438 H 0.16 0.55 0.26 -0.55 8.46 8.88 2qubK1 ARG 438 HA 0.05 0.42 1.12 -0.75 4.34 5.17 2qubK1 ARG 438 HB2 0.29 -0.05 -0.10 -0.04 1.90 2.00 2qubK1 ARG 438 HB3 0.24 -0.07 0.12 -0.04 1.80 2.04 2qubK1 ARG 438 HG2 0.01 0.19 -0.28 -0.04 1.67 1.56 2qubK1 ARG 438 HG3 0.01 0.07 -0.24 -0.04 1.67 1.46 2qubK1 ARG 438 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.04 2qubK1 ARG 438 HD3 -0.06 0.01 -0.08 -0.04 3.22 3.05 2qubK1 ASP 439 H -0.05 0.56 0.17 -0.55 8.40 8.54 2qubK1 ASP 439 HA 0.00 0.22 0.63 -0.75 4.63 4.73 2qubK1 ASP 439 HB2 -0.02 -0.03 0.17 -0.04 2.71 2.79 2qubK1 ASP 439 HB3 -0.02 0.09 0.02 -0.04 2.70 2.74 2qubK1 ALA 440 H -0.01 0.18 0.21 -0.55 8.40 8.23 2qubK1 ALA 440 HA -0.01 0.16 0.37 -0.75 4.34 4.11 2qubK1 ALA 440 HB3 -0.01 0.02 0.14 -0.04 1.41 1.53 2qubK1 LYS 441 H -0.03 -0.00 -0.27 -0.55 8.42 7.56 2qubK1 LYS 441 HA -0.01 0.22 0.72 -0.75 4.32 4.50 2qubK1 LYS 441 HB2 -0.04 -0.08 0.05 -0.04 1.87 1.75 2qubK1 LYS 441 HB3 -0.01 0.04 0.16 -0.04 1.79 1.93 2qubK1 LYS 441 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.44 2qubK1 LYS 441 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 2qubK1 LYS 441 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2qubK1 LYS 441 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.67 2qubK1 LYS 441 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 2qubK1 LYS 441 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2qubK1 GLY 442 H -0.04 0.46 -0.41 -0.55 8.43 7.90 2qubK1 GLY 442 HA2 -0.03 0.08 0.20 -0.51 4.01 3.75 2qubK1 GLY 442 HA3 -0.00 0.16 0.58 -0.51 4.01 4.24 2qubK1 GLY 443 H -0.16 -0.08 -0.28 -0.55 8.43 7.36 2qubK1 GLY 443 HA2 -1.17 0.02 0.33 -0.51 4.01 2.68 2qubK1 GLY 443 HA3 -0.43 0.04 0.25 -0.51 4.01 3.36 2qubK1 ILE 444 H -0.71 0.10 0.19 -0.55 8.25 7.29 2qubK1 ILE 444 HA -0.01 0.36 1.11 -0.75 4.18 4.89 2qubK1 ILE 444 HB 0.22 -0.08 0.06 -0.04 1.89 2.05 2qubK1 ILE 444 HG12 0.18 -0.00 -0.17 -0.04 1.49 1.46 2qubK1 ILE 444 HG13 0.06 0.17 -0.30 -0.04 1.21 1.10 2qubK1 ILE 444 HG23 0.22 -0.02 -0.25 -0.04 0.93 0.84 2qubK1 ILE 444 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.84 2qubK1 THR 445 H -0.06 0.71 0.37 -0.55 8.28 8.75 2qubK1 THR 445 HA -0.13 0.19 1.00 -0.75 4.39 4.70 2qubK1 THR 445 HB -0.26 -0.02 0.08 -0.04 4.32 4.07 2qubK1 THR 445 HG23 -0.33 -0.02 -0.33 -0.04 1.22 0.49 2qubK1 LEU 446 H -0.16 0.62 0.31 -0.55 8.37 8.59 2qubK1 LEU 446 HA -0.46 0.31 0.98 -0.75 4.35 4.42 2qubK1 LEU 446 HB2 -0.14 0.03 0.20 -0.04 1.64 1.69 2qubK1 LEU 446 HB3 -0.27 -0.06 -0.03 -0.04 1.64 1.23 2qubK1 LEU 446 HG -0.81 -0.00 -0.09 -0.04 1.64 0.70 2qubK1 LEU 446 HD13 0.01 0.02 -0.36 -0.04 0.93 0.57 2qubK1 LEU 446 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 2qubK1 ALA 447 H -0.34 0.58 0.26 -0.55 8.40 8.35 2qubK1 ALA 447 HA -0.18 0.25 1.16 -0.75 4.34 4.81 2qubK1 ALA 447 HB3 -0.26 0.01 -0.10 -0.04 1.41 1.02 2qubK1 ASP 448 H -0.10 0.72 0.38 -0.55 8.40 8.85 2qubK1 ASP 448 HA -0.06 0.21 0.94 -0.75 4.63 4.96 2qubK1 ASP 448 HB2 -0.04 0.03 0.25 -0.04 2.71 2.91 2qubK1 ASP 448 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 2qubK1 ASP 449 H 0.00 0.28 0.21 -0.55 8.40 8.34 2qubK1 ASP 449 HA 0.02 0.07 0.31 -0.75 4.63 4.28 2qubK1 ASP 449 HB2 0.02 -0.12 -0.08 -0.04 2.71 2.48 2qubK1 ASP 449 HB3 0.03 0.25 0.18 -0.04 2.70 3.12 2qubK1 ILE 450 H 0.00 0.11 -0.26 -0.55 8.25 7.56 2qubK1 ILE 450 HA 0.02 0.21 0.82 -0.75 4.18 4.48 2qubK1 ILE 450 HB -0.03 -0.02 -0.03 -0.04 1.89 1.77 2qubK1 ILE 450 HG12 -0.05 -0.03 -0.50 -0.04 1.49 0.88 2qubK1 ILE 450 HG13 -0.03 -0.03 -0.20 -0.04 1.21 0.91 2qubK1 ILE 450 HG23 0.06 -0.03 -0.22 -0.04 0.93 0.70 2qubK1 ILE 450 HD13 0.07 0.03 -0.35 -0.04 0.88 0.59 2qubK1 SER 451 H -0.11 0.48 0.27 -0.55 8.46 8.55 2qubK1 SER 451 HA -0.04 0.16 0.74 -0.75 4.49 4.59 2qubK1 SER 451 HB2 -0.40 0.04 0.11 -0.04 3.95 3.67 2qubK1 SER 451 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 2qubK1 THR 452 H -0.07 0.34 0.14 -0.55 8.28 8.14 2qubK1 THR 452 HA 0.03 0.24 1.00 -0.75 4.39 4.91 2qubK1 THR 452 HB 0.00 -0.01 -0.00 -0.04 4.32 4.27 2qubK1 THR 452 HG23 0.09 -0.02 -0.29 -0.04 1.22 0.96 2qubK1 LEU 453 H 0.09 0.72 0.30 -0.55 8.37 8.94 2qubK1 LEU 453 HA 0.15 0.20 1.01 -0.75 4.35 4.97 2qubK1 LEU 453 HB2 0.04 -0.01 0.01 -0.04 1.64 1.64 2qubK1 LEU 453 HB3 0.08 -0.01 0.17 -0.04 1.64 1.83 2qubK1 LEU 453 HG 0.08 -0.03 -0.24 -0.04 1.64 1.41 2qubK1 LEU 453 HD13 0.18 0.05 -0.03 -0.04 0.93 1.08 2qubK1 LEU 453 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 2qubK1 ARG 454 H 0.15 0.83 0.36 -0.55 8.46 9.24 2qubK1 ARG 454 HA 0.14 0.23 0.95 -0.75 4.34 4.91 2qubK1 ARG 454 HB2 0.08 -0.02 -0.09 -0.04 1.90 1.82 2qubK1 ARG 454 HB3 0.07 -0.01 0.06 -0.04 1.80 1.87 2qubK1 ARG 454 HG2 0.04 -0.08 -0.26 -0.04 1.67 1.33 2qubK1 ARG 454 HG3 0.04 0.02 -0.09 -0.04 1.67 1.60 2qubK1 ARG 454 HD2 0.06 0.01 -0.12 -0.04 3.22 3.12 2qubK1 ARG 454 HD3 0.04 -0.01 -0.11 -0.04 3.22 3.10 2qubK1 SER 455 H 0.15 0.66 0.40 -0.55 8.46 9.13 2qubK1 SER 455 HA 0.07 0.08 0.97 -0.75 4.49 4.86 2qubK1 SER 455 HB2 0.07 0.19 0.14 -0.04 3.95 4.30 2qubK1 SER 455 HB3 0.10 0.03 -0.04 -0.04 3.93 3.97 2qubK1 LYS 456 H 0.02 0.53 0.01 -0.55 8.42 8.43 2qubK1 LYS 456 HA -0.01 0.25 0.95 -0.75 4.32 4.75 2qubK1 LYS 456 HB2 -0.02 -0.05 -0.22 -0.04 1.87 1.54 2qubK1 LYS 456 HB3 -0.02 0.01 -0.31 -0.04 1.79 1.42 2qubK1 LYS 456 HG2 -0.05 0.01 -0.31 -0.04 1.46 1.07 2qubK1 LYS 456 HG3 -0.06 0.04 -0.19 -0.04 1.46 1.21 2qubK1 LYS 456 HD2 -0.06 -0.01 -0.15 -0.04 1.69 1.42 2qubK1 LYS 456 HD3 -0.04 -0.04 -0.15 -0.04 1.68 1.41 2qubK1 LYS 456 HE2 -0.04 0.15 -0.14 -0.04 2.99 2.92 2qubK1 LYS 456 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.78 2qubK1 GLU 457 H -0.03 0.65 0.22 -0.55 8.60 8.89 2qubK1 GLU 457 HA -0.02 0.11 0.77 -0.75 4.29 4.39 2qubK1 GLU 457 HB2 -0.03 0.05 -0.05 -0.04 2.09 2.01 2qubK1 GLU 457 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 2qubK1 GLU 457 HG2 0.03 -0.02 -0.25 -0.04 2.34 2.06 2qubK1 GLU 457 HG3 0.03 0.03 -0.09 -0.04 2.34 2.27 2qubK1 THR 458 H -0.05 0.18 0.13 -0.55 8.28 7.99 2qubK1 THR 458 HA -0.06 0.39 0.90 -0.75 4.39 4.87 2qubK1 THR 458 HB -0.03 -0.09 -0.02 -0.04 4.32 4.14 2qubK1 THR 458 HG23 0.02 0.10 -0.54 -0.04 1.22 0.75 2qubK1 SER 459 H -0.01 0.77 0.21 -0.55 8.46 8.88 2qubK1 SER 459 HA -0.44 0.15 0.93 -0.75 4.49 4.38 2qubK1 SER 459 HB2 -0.80 0.05 0.04 -0.04 3.95 3.20 2qubK1 SER 459 HB3 -2.23 -0.01 0.03 -0.04 3.93 1.68 2qubK1 TRP 460 H -0.55 0.19 0.12 -0.55 7.97 7.19 2qubK1 TRP 460 HA 0.03 0.07 0.32 -0.75 4.62 4.29 2qubK1 TRP 460 HB2 0.04 0.06 0.12 -0.04 3.23 3.41 2qubK1 TRP 460 HB3 0.02 0.04 0.17 -0.04 3.23 3.42 2qubK1 TRP 460 HD1 0.00 0.03 0.05 -0.04 7.22 7.26 2qubK1 TRP 460 HE1 -0.01 0.03 0.00 -0.04 10.20 10.18 2qubK1 TRP 460 HE3 0.01 0.06 -0.17 -0.04 7.59 7.45 2qubK1 TRP 460 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.35 2qubK1 TRP 460 HZ3 -0.67 0.03 -0.06 -0.04 7.13 6.39 2qubK1 TRP 460 HH2 -0.19 0.02 -0.04 -0.04 7.19 6.94 2qubK1 LEU 461 H 0.03 0.09 -0.52 -0.55 8.37 7.42 2qubK1 LEU 461 HA 0.04 0.02 0.23 -0.75 4.35 3.89 2qubK1 LEU 461 HB2 0.11 0.24 0.05 -0.04 1.64 2.00 2qubK1 LEU 461 HB3 0.06 0.01 -0.03 -0.04 1.64 1.65 2qubK1 LEU 461 HG 0.10 -0.12 -0.34 -0.04 1.64 1.24 2qubK1 LEU 461 HD13 0.06 0.01 -0.07 -0.04 0.93 0.90 2qubK1 LEU 461 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2qubK1 ILE 462 H 0.20 0.54 -0.24 -0.55 8.25 8.21 2qubK1 ILE 462 HA 0.08 0.20 0.71 -0.75 4.18 4.42 2qubK1 ILE 462 HB 0.10 -0.02 0.11 -0.04 1.89 2.04 2qubK1 ILE 462 HG12 0.19 0.17 0.12 -0.04 1.49 1.92 2qubK1 ILE 462 HG13 0.23 0.00 -0.24 -0.04 1.21 1.15 2qubK1 ILE 462 HG23 0.08 0.01 -0.04 -0.04 0.93 0.94 2qubK1 ILE 462 HD13 0.09 -0.02 0.00 -0.04 0.88 0.91 2qubK1 PHE 463 H 0.31 0.46 -0.07 -0.55 8.34 8.49 2qubK1 PHE 463 HA 0.10 0.18 0.93 -0.75 4.62 5.07 2qubK1 PHE 463 HB2 0.34 -0.01 0.02 -0.04 3.15 3.46 2qubK1 PHE 463 HB3 0.29 0.00 0.15 -0.04 3.06 3.46 2qubK1 PHE 463 HD2 0.07 -0.07 -0.07 -0.04 7.28 7.17 2qubK1 PHE 463 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 2qubK1 PHE 463 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.30 2qubK1 ASN 464 H -0.29 0.20 0.15 -0.55 8.53 8.04 2qubK1 ASN 464 HA -0.17 0.30 0.86 -0.75 4.76 4.99 2qubK1 ASN 464 HB2 -0.17 -0.04 0.04 -0.04 2.88 2.67 2qubK1 ASN 464 HB3 -0.12 0.01 -0.05 -0.04 2.79 2.58 2qubK1 ASN 464 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.92 2qubK1 ASN 464 HD22 -0.06 -0.03 -0.02 -0.04 7.74 7.59 2qubK1 LYS 465 H -0.15 0.62 0.28 -0.55 8.42 8.62 2qubK1 LYS 465 HA -0.18 0.13 0.67 -0.75 4.32 4.17 2qubK1 LYS 465 HB2 -0.01 0.07 0.02 -0.04 1.87 1.91 2qubK1 LYS 465 HB3 -0.10 0.06 -0.15 -0.04 1.79 1.57 2qubK1 LYS 465 HG2 -0.05 0.01 -0.16 -0.04 1.46 1.22 2qubK1 LYS 465 HG3 -0.03 -0.06 -0.25 -0.04 1.46 1.08 2qubK1 LYS 465 HD2 0.07 0.04 -0.11 -0.04 1.69 1.64 2qubK1 LYS 465 HD3 0.23 0.02 -0.15 -0.04 1.68 1.74 2qubK1 LYS 465 HE2 -0.05 -0.04 -0.21 -0.04 2.99 2.65 2qubK1 LYS 465 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.74 2qubK1 GLU 466 H -0.04 0.15 0.13 -0.55 8.60 8.29 2qubK1 GLU 466 HA -0.01 0.23 0.85 -0.75 4.29 4.60 2qubK1 GLU 466 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 2qubK1 GLU 466 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 2qubK1 GLU 466 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.24 2qubK1 GLU 466 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 2qubK1 VAL 467 H 0.01 0.68 0.32 -0.55 8.24 8.70 2qubK1 VAL 467 HA -0.08 0.15 0.94 -0.75 4.13 4.39 2qubK1 VAL 467 HB 0.01 -0.07 0.04 -0.04 2.12 2.05 2qubK1 VAL 467 HG13 -0.34 0.00 -0.13 -0.04 0.97 0.47 2qubK1 VAL 467 HG23 -0.03 0.02 -0.28 -0.04 0.95 0.62 2qubK1 ASP 468 H -0.12 0.16 0.14 -0.55 8.40 8.03 2qubK1 ASP 468 HA -0.02 0.19 0.85 -0.75 4.63 4.91 2qubK1 ASP 468 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 2qubK1 ASP 468 HB3 0.01 0.04 -0.09 -0.04 2.70 2.62 2qubK1 HIS 469 H 0.13 0.62 0.28 -0.55 8.41 8.90 2qubK1 HIS 469 HA 0.00 0.25 0.98 -0.75 4.63 5.11 2qubK1 HIS 469 HB2 0.01 -0.03 0.14 -0.04 3.26 3.34 2qubK1 HIS 469 HB3 -0.01 -0.04 -0.07 -0.04 3.20 3.04 2qubK1 HIS 469 HD2 0.02 0.36 0.08 -0.04 6.97 7.39 2qubK1 HIS 469 HE1 -0.01 -0.05 -0.10 -0.04 7.75 7.55 2qubK1 GLN 470 H 0.04 0.72 0.34 -0.55 8.47 9.02 2qubK1 GLN 470 HA 0.04 0.17 0.73 -0.75 4.36 4.54 2qubK1 GLN 470 HB2 0.03 -0.02 0.13 -0.04 2.15 2.25 2qubK1 GLN 470 HB3 0.01 -0.06 0.21 -0.04 2.02 2.14 2qubK1 GLN 470 HG2 0.01 0.07 -0.23 -0.04 2.40 2.20 2qubK1 GLN 470 HG3 0.04 0.05 0.07 -0.04 2.39 2.51 2qubK1 GLN 470 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 2qubK1 GLN 470 HE22 0.03 0.05 -0.01 -0.04 7.69 7.72 2qubK1 VAL 471 H -0.03 0.64 0.29 -0.55 8.24 8.59 2qubK1 VAL 471 HA -0.10 0.03 0.58 -0.75 4.13 3.89 2qubK1 VAL 471 HB -0.17 0.10 0.12 -0.04 2.12 2.14 2qubK1 VAL 471 HG13 -0.73 -0.02 -0.22 -0.04 0.97 -0.04 2qubK1 VAL 471 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.57 2qubK1 THR 472 H -0.05 0.39 0.20 -0.55 8.28 8.27 2qubK1 THR 472 HA 0.00 0.22 0.92 -0.75 4.39 4.78 2qubK1 THR 472 HB 0.03 -0.08 0.12 -0.04 4.32 4.35 2qubK1 THR 472 HG23 -0.01 0.06 -0.28 -0.04 1.22 0.95 2qubK1 ALA 473 H 0.13 0.18 0.15 -0.55 8.40 8.30 2qubK1 ALA 473 HA 0.38 0.06 0.36 -0.75 4.34 4.39 2qubK1 ALA 473 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 2qubK1 ALA 474 H 0.08 -0.01 -0.35 -0.55 8.40 7.58 2qubK1 ALA 474 HA 0.08 0.20 0.67 -0.75 4.34 4.54 2qubK1 ALA 474 HB3 0.01 -0.01 0.00 -0.04 1.41 1.38 2qubK1 GLY 475 H -0.04 0.25 -0.18 -0.55 8.43 7.91 2qubK1 GLY 475 HA2 -1.59 -0.02 0.29 -0.51 4.01 2.18 2qubK1 GLY 475 HA3 -0.43 0.18 0.46 -0.51 4.01 3.71 2qubK1 LEU 476 H -0.42 0.49 0.23 -0.55 8.37 8.13 2qubK1 LEU 476 HA -0.06 0.26 0.76 -0.75 4.35 4.55 2qubK1 LEU 476 HB2 -0.09 -0.02 0.13 -0.04 1.64 1.62 2qubK1 LEU 476 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 2qubK1 LEU 476 HG -0.04 0.02 -0.01 -0.04 1.64 1.57 2qubK1 LEU 476 HD13 -0.14 -0.00 -0.05 -0.04 0.93 0.70 2qubK1 LEU 476 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 2qubK1 LYS 477 H 0.01 0.59 0.31 -0.55 8.42 8.77 2qubK1 LYS 477 HA -0.01 0.24 1.02 -0.75 4.32 4.81 2qubK1 LYS 477 HB2 -0.02 0.02 -0.08 -0.04 1.87 1.75 2qubK1 LYS 477 HB3 -0.00 -0.05 0.17 -0.04 1.79 1.86 2qubK1 LYS 477 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 2qubK1 LYS 477 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 2qubK1 LYS 477 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2qubK1 LYS 477 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2qubK1 LYS 477 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2qubK1 LYS 477 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 2qubK1 SER 478 H 0.01 0.55 0.28 -0.55 8.46 8.75 2qubK1 SER 478 HA -0.04 0.26 0.93 -0.75 4.49 4.88 2qubK1 SER 478 HB2 0.07 0.06 -0.13 -0.04 3.95 3.90 2qubK1 SER 478 HB3 0.03 -0.05 0.05 -0.04 3.93 3.93 2qubK1 ASP 479 H -0.05 0.19 0.19 -0.55 8.40 8.18 2qubK1 ASP 479 HA -0.01 0.14 0.53 -0.75 4.63 4.53 2qubK1 ASP 479 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.73 2qubK1 ASP 479 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 2qubK1 SER 480 H -0.01 0.00 -0.20 -0.55 8.46 7.71 2qubK1 SER 480 HA -0.00 0.16 0.59 -0.75 4.49 4.48 2qubK1 SER 480 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2qubK1 SER 480 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 2qubK1 GLY 481 H -0.00 0.13 -0.32 -0.55 8.43 7.69 2qubK1 GLY 481 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 2qubK1 GLY 481 HA3 -0.01 0.20 0.81 -0.51 4.01 4.51 2qubK1 LEU 482 H -0.02 0.17 0.12 -0.55 8.37 8.09 2qubK1 LEU 482 HA -0.04 0.27 0.89 -0.75 4.35 4.72 2qubK1 LEU 482 HB2 -0.03 -0.03 -0.03 -0.04 1.64 1.51 2qubK1 LEU 482 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 2qubK1 LEU 482 HG -0.08 0.02 -0.51 -0.04 1.64 1.02 2qubK1 LEU 482 HD13 -0.08 0.03 -0.44 -0.04 0.93 0.40 2qubK1 LEU 482 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 2qubK1 LYS 483 H -0.08 0.84 0.25 -0.55 8.42 8.88 2qubK1 LYS 483 HA -0.07 0.10 0.81 -0.75 4.32 4.40 2qubK1 LYS 483 HB2 -0.04 -0.04 -0.03 -0.04 1.87 1.72 2qubK1 LYS 483 HB3 -0.09 -0.07 0.20 -0.04 1.79 1.79 2qubK1 LYS 483 HG2 -0.07 0.20 -0.11 -0.04 1.46 1.44 2qubK1 LYS 483 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.35 2qubK1 LYS 483 HD2 -0.05 -0.07 -0.04 -0.04 1.69 1.50 2qubK1 LYS 483 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.55 2qubK1 LYS 483 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2qubK1 LYS 483 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2qubK1 ALA 484 H -0.09 0.12 0.15 -0.55 8.40 8.04 2qubK1 ALA 484 HA -0.25 0.21 0.62 -0.75 4.34 4.16 2qubK1 ALA 484 HB3 -0.04 0.01 0.14 -0.04 1.41 1.47 2qubK1 TYR 485 H -0.19 0.17 0.20 -0.55 8.29 7.92 2qubK1 TYR 485 HA 0.02 0.17 0.77 -0.75 4.56 4.76 2qubK1 TYR 485 HB2 0.05 0.03 0.09 -0.04 3.06 3.19 2qubK1 TYR 485 HB3 0.01 -0.03 0.12 -0.04 2.98 3.04 2qubK1 TYR 485 HD2 0.01 0.16 -0.05 -0.04 7.15 7.24 2qubK1 TYR 485 HE2 0.01 0.11 -0.19 -0.04 6.85 6.74 2qubK1 ALA 486 H 0.20 0.22 0.16 -0.55 8.40 8.43 2qubK1 ALA 486 HA 0.12 0.13 0.68 -0.75 4.34 4.52 2qubK1 ALA 486 HB3 0.16 0.08 0.25 -0.04 1.41 1.85 2qubK1 ALA 487 H 0.14 0.59 -0.01 -0.55 8.40 8.57 2qubK1 ALA 487 HA 0.07 0.07 0.80 -0.75 4.34 4.53 2qubK1 ALA 487 HB3 0.15 0.02 -0.19 -0.04 1.41 1.34 2qubK1 ALA 488 H -0.03 0.42 0.29 -0.55 8.40 8.54 2qubK1 ALA 488 HA 0.05 0.17 0.91 -0.75 4.34 4.71 2qubK1 ALA 488 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 2qubK1 THR 489 H 0.06 0.23 0.12 -0.55 8.28 8.14 2qubK1 THR 489 HA 0.14 0.14 1.03 -0.75 4.39 4.94 2qubK1 THR 489 HB 0.05 -0.02 0.14 -0.04 4.32 4.45 2qubK1 THR 489 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.16 2qubK1 GLY 490 H 0.06 0.58 0.18 -0.55 8.43 8.71 2qubK1 GLY 490 HA2 0.03 0.01 0.60 -0.51 4.01 4.14 2qubK1 GLY 490 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 2qubK1 GLY 491 H 0.02 0.14 0.14 -0.55 8.43 8.19 2qubK1 GLY 491 HA2 0.00 0.17 0.67 -0.51 4.01 4.35 2qubK1 GLY 491 HA3 0.01 -0.08 0.36 -0.51 4.01 3.79 2qubK1 ASP 492 H 0.01 0.11 0.13 -0.55 8.40 8.11 2qubK1 ASP 492 HA 0.02 -0.02 0.26 -0.75 4.63 4.13 2qubK1 ASP 492 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2qubK1 ASP 492 HB3 0.01 0.00 0.04 -0.04 2.70 2.72 2qubK1 GLY 493 H 0.02 -0.10 -0.62 -0.55 8.43 7.18 2qubK1 GLY 493 HA2 0.02 0.02 0.38 -0.51 4.01 3.91 2qubK1 GLY 493 HA3 0.02 -0.03 0.18 -0.51 4.01 3.67 2qubK1 ASP 494 H 0.02 0.06 0.09 -0.55 8.40 8.03 2qubK1 ASP 494 HA 0.04 0.17 0.45 -0.75 4.63 4.54 2qubK1 ASP 494 HB2 0.03 -0.10 0.26 -0.04 2.71 2.86 2qubK1 ASP 494 HB3 0.03 0.31 0.21 -0.04 2.70 3.21 2qubK1 ASP 495 H 0.04 0.42 0.02 -0.55 8.40 8.33 2qubK1 ASP 495 HA 0.02 0.02 0.36 -0.75 4.63 4.28 2qubK1 ASP 495 HB2 0.03 0.06 0.04 -0.04 2.71 2.80 2qubK1 ASP 495 HB3 0.02 -0.02 -0.06 -0.04 2.70 2.60 2qubK1 VAL 496 H 0.02 0.16 0.17 -0.55 8.24 8.04 2qubK1 VAL 496 HA 0.02 0.24 1.04 -0.75 4.13 4.69 2qubK1 VAL 496 HB 0.01 -0.04 0.20 -0.04 2.12 2.25 2qubK1 VAL 496 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2qubK1 VAL 496 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2qubK1 LEU 497 H 0.01 0.80 0.24 -0.55 8.37 8.88 2qubK1 LEU 497 HA -0.01 0.16 0.97 -0.75 4.35 4.71 2qubK1 LEU 497 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 2qubK1 LEU 497 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 2qubK1 LEU 497 HG 0.01 0.01 -0.32 -0.04 1.64 1.30 2qubK1 LEU 497 HD13 0.00 0.02 -0.28 -0.04 0.93 0.63 2qubK1 LEU 497 HD23 0.01 0.03 -0.28 -0.04 0.89 0.61 2qubK1 GLN 498 H -0.01 0.21 0.09 -0.55 8.47 8.21 2qubK1 GLN 498 HA -0.03 0.20 1.00 -0.75 4.36 4.77 2qubK1 GLN 498 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 2qubK1 GLN 498 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.04 2qubK1 GLN 498 HG2 0.00 0.12 -0.20 -0.04 2.40 2.28 2qubK1 GLN 498 HG3 -0.01 0.08 0.01 -0.04 2.39 2.43 2qubK1 GLN 498 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 2qubK1 GLN 498 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 2qubK1 ALA 499 H -0.12 0.60 0.17 -0.55 8.40 8.50 2qubK1 ALA 499 HA -0.11 -0.07 0.32 -0.75 4.34 3.74 2qubK1 ALA 499 HB3 -0.40 0.02 -0.03 -0.04 1.41 0.96 2qubK1 ARG 500 H 0.01 0.04 0.16 -0.55 8.46 8.11 2qubK1 ARG 500 HA 0.04 0.19 0.73 -0.75 4.34 4.55 2qubK1 ARG 500 HB2 0.05 -0.03 0.06 -0.04 1.90 1.94 2qubK1 ARG 500 HB3 0.05 -0.08 0.12 -0.04 1.80 1.85 2qubK1 ARG 500 HG2 0.03 0.01 0.03 -0.04 1.67 1.70 2qubK1 ARG 500 HG3 0.02 0.13 -0.03 -0.04 1.67 1.74 2qubK1 ARG 500 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 2qubK1 ARG 500 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2qubK1 SER 501 H -0.01 0.14 0.13 -0.55 8.46 8.17 2qubK1 SER 501 HA -0.23 0.07 0.21 -0.75 4.49 3.79 2qubK1 SER 501 HB2 -0.45 0.05 0.03 -0.04 3.95 3.54 2qubK1 SER 501 HB3 -0.16 0.00 0.12 -0.04 3.93 3.85 2qubK1 HIS 502 H 0.07 -0.04 -0.37 -0.55 8.41 7.53 2qubK1 HIS 502 HA -0.01 0.31 0.83 -0.75 4.63 5.01 2qubK1 HIS 502 HB2 0.01 -0.05 -0.00 -0.04 3.26 3.18 2qubK1 HIS 502 HB3 0.01 0.03 0.13 -0.04 3.20 3.33 2qubK1 HIS 502 HD2 -0.02 0.05 -0.03 -0.04 6.97 6.93 2qubK1 HIS 502 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 2qubK1 ASP 503 H 0.10 0.43 -0.27 -0.55 8.40 8.11 2qubK1 ASP 503 HA 0.07 0.04 0.43 -0.75 4.63 4.42 2qubK1 ASP 503 HB2 -0.01 0.11 0.09 -0.04 2.71 2.86 2qubK1 ASP 503 HB3 -0.09 0.05 -0.07 -0.04 2.70 2.55 2qubK1 ALA 504 H 0.09 0.57 0.36 -0.55 8.40 8.88 2qubK1 ALA 504 HA -0.19 0.29 0.94 -0.75 4.34 4.62 2qubK1 ALA 504 HB3 -0.05 0.01 0.11 -0.04 1.41 1.43 2qubK1 TRP 505 H 0.04 0.18 0.32 -0.55 7.97 7.96 2qubK1 TRP 505 HA -0.49 0.29 1.00 -0.75 4.62 4.67 2qubK1 TRP 505 HB2 -0.51 -0.09 -0.03 -0.04 3.23 2.56 2qubK1 TRP 505 HB3 -1.21 0.03 -0.08 -0.04 3.23 1.94 2qubK1 TRP 505 HD1 -0.07 0.11 -0.09 -0.04 7.22 7.12 2qubK1 TRP 505 HE1 -0.01 -0.01 -0.21 -0.04 10.20 9.93 2qubK1 TRP 505 HE3 -0.45 0.03 -0.14 -0.04 7.59 6.99 2qubK1 TRP 505 HZ2 0.01 0.02 -0.22 -0.04 7.44 7.20 2qubK1 TRP 505 HZ3 0.04 -0.01 -0.17 -0.04 7.13 6.94 2qubK1 TRP 505 HH2 0.06 0.00 -0.25 -0.04 7.19 6.96 2qubK1 LEU 506 H -0.52 0.65 0.30 -0.55 8.37 8.25 2qubK1 LEU 506 HA -0.30 0.20 0.92 -0.75 4.35 4.41 2qubK1 LEU 506 HB2 -0.46 -0.05 0.10 -0.04 1.64 1.18 2qubK1 LEU 506 HB3 -0.22 0.01 -0.05 -0.04 1.64 1.35 2qubK1 LEU 506 HG -0.51 -0.02 -0.31 -0.04 1.64 0.76 2qubK1 LEU 506 HD13 -0.38 0.03 -0.16 -0.04 0.93 0.37 2qubK1 LEU 506 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 2qubK1 PHE 507 H -0.08 0.59 0.18 -0.55 8.34 8.48 2qubK1 PHE 507 HA -0.08 0.33 1.06 -0.75 4.62 5.17 2qubK1 PHE 507 HB2 -0.11 0.01 0.21 -0.04 3.15 3.22 2qubK1 PHE 507 HB3 -0.11 -0.03 0.05 -0.04 3.06 2.93 2qubK1 PHE 507 HD2 -0.25 0.07 -0.14 -0.04 7.28 6.92 2qubK1 PHE 507 HE2 -1.01 -0.02 -0.21 -0.04 7.38 6.10 2qubK1 PHE 507 HZ -1.33 -0.00 -0.23 -0.04 7.32 5.72 2qubK1 GLY 508 H 0.07 0.47 0.10 -0.55 8.43 8.52 2qubK1 GLY 508 HA2 0.05 -0.12 0.36 -0.51 4.01 3.79 2qubK1 GLY 508 HA3 0.07 0.15 0.33 -0.51 4.01 4.05 2qubK1 ASN 509 H 0.11 -0.08 -0.36 -0.55 8.53 7.65 2qubK1 ASN 509 HA 0.06 -0.16 0.21 -0.75 4.76 4.11 2qubK1 ASN 509 HB2 0.03 0.27 -0.31 -0.04 2.88 2.83 2qubK1 ASN 509 HB3 0.01 -0.36 0.10 -0.04 2.79 2.50 2qubK1 ASN 509 HD21 -0.10 0.20 0.11 -0.04 7.03 7.19 2qubK1 ASN 509 HD22 -0.01 0.39 -0.14 -0.04 7.74 7.94 2qubK1 ALA 510 H 0.03 -0.09 -0.02 -0.55 8.40 7.77 2qubK1 ALA 510 HA 0.05 -0.07 0.11 -0.75 4.34 3.68 2qubK1 ALA 510 HB3 0.03 -0.07 0.10 -0.04 1.41 1.42 2qubK1 GLY 511 H 0.04 -0.14 0.01 -0.55 8.43 7.80 2qubK1 GLY 511 HA2 0.04 -0.16 0.32 -0.51 4.01 3.69 2qubK1 GLY 511 HA3 0.04 0.26 0.05 -0.51 4.01 3.85 2qubK1 ASN 512 H 0.04 0.02 0.11 -0.55 8.53 8.16 2qubK1 ASN 512 HA 0.07 0.20 0.59 -0.75 4.76 4.87 2qubK1 ASN 512 HB2 0.04 -0.10 0.26 -0.04 2.88 3.04 2qubK1 ASN 512 HB3 0.05 0.12 0.15 -0.04 2.79 3.07 2qubK1 ASN 512 HD21 0.04 -0.05 0.08 -0.04 7.03 7.06 2qubK1 ASN 512 HD22 0.04 0.01 0.09 -0.04 7.74 7.83 2qubK1 ASP 513 H 0.08 0.23 0.13 -0.55 8.40 8.30 2qubK1 ASP 513 HA 0.05 0.16 0.62 -0.75 4.63 4.71 2qubK1 ASP 513 HB2 0.08 0.02 0.09 -0.04 2.71 2.87 2qubK1 ASP 513 HB3 0.06 -0.11 0.03 -0.04 2.70 2.64 2qubK1 THR 514 H 0.05 0.81 0.39 -0.55 8.28 8.98 2qubK1 THR 514 HA 0.08 0.19 1.08 -0.75 4.39 4.98 2qubK1 THR 514 HB 0.03 -0.06 0.24 -0.04 4.32 4.49 2qubK1 THR 514 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 2qubK1 LEU 515 H 0.13 0.72 0.30 -0.55 8.37 8.97 2qubK1 LEU 515 HA 0.04 0.21 1.00 -0.75 4.35 4.85 2qubK1 LEU 515 HB2 0.28 0.03 0.17 -0.04 1.64 2.08 2qubK1 LEU 515 HB3 0.16 -0.02 -0.04 -0.04 1.64 1.70 2qubK1 LEU 515 HG -0.04 0.00 -0.12 -0.04 1.64 1.44 2qubK1 LEU 515 HD13 0.07 0.04 -0.36 -0.04 0.93 0.64 2qubK1 LEU 515 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.67 2qubK1 ILE 516 H 0.01 0.79 0.36 -0.55 8.25 8.86 2qubK1 ILE 516 HA 0.13 0.12 1.04 -0.75 4.18 4.71 2qubK1 ILE 516 HB 0.00 -0.06 0.20 -0.04 1.89 1.99 2qubK1 ILE 516 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.32 2qubK1 ILE 516 HG13 0.03 -0.01 -0.28 -0.04 1.21 0.91 2qubK1 ILE 516 HG23 0.02 0.06 -0.04 -0.04 0.93 0.93 2qubK1 ILE 516 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2qubK1 GLY 517 H 0.19 0.44 0.23 -0.55 8.43 8.75 2qubK1 GLY 517 HA2 -0.23 0.06 0.46 -0.51 4.01 3.79 2qubK1 GLY 517 HA3 0.16 0.02 0.38 -0.51 4.01 4.06 2qubK1 HIS 518 H -0.14 0.24 0.16 -0.55 8.41 8.12 2qubK1 HIS 518 HA -0.01 0.20 0.77 -0.75 4.63 4.83 2qubK1 HIS 518 HB2 -0.05 -0.13 0.06 -0.04 3.26 3.11 2qubK1 HIS 518 HB3 -0.05 0.18 -0.13 -0.04 3.20 3.16 2qubK1 HIS 518 HD2 -0.06 -0.21 -0.09 -0.04 6.97 6.56 2qubK1 HIS 518 HE1 -0.11 0.17 -0.10 -0.04 7.75 7.66 2qubK1 ALA 519 H 0.06 0.18 0.11 -0.55 8.40 8.20 2qubK1 ALA 519 HA 0.03 0.04 0.20 -0.75 4.34 3.85 2qubK1 ALA 519 HB3 -0.02 0.01 0.07 -0.04 1.41 1.44 2qubK1 GLY 520 H -0.14 0.04 -0.30 -0.55 8.43 7.49 2qubK1 GLY 520 HA2 -0.07 0.01 0.35 -0.51 4.01 3.79 2qubK1 GLY 520 HA3 -0.18 0.06 0.24 -0.51 4.01 3.63 2qubK1 GLY 521 H 0.16 0.35 -0.39 -0.55 8.43 8.00 2qubK1 GLY 521 HA2 0.06 0.09 0.33 -0.51 4.01 3.98 2qubK1 GLY 521 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 2qubK1 ASN 522 H -0.05 0.38 0.10 -0.55 8.53 8.41 2qubK1 ASN 522 HA -0.11 0.22 0.26 -0.75 4.76 4.38 2qubK1 ASN 522 HB2 -0.05 0.15 -0.25 -0.04 2.88 2.69 2qubK1 ASN 522 HB3 -0.09 -0.06 0.20 -0.04 2.79 2.80 2qubK1 ASN 522 HD21 -0.05 -0.10 0.01 -0.04 7.03 6.86 2qubK1 ASN 522 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 2qubK1 LEU 523 H -0.13 -0.05 -0.34 -0.55 8.37 7.31 2qubK1 LEU 523 HA -0.35 0.33 0.88 -0.75 4.35 4.45 2qubK1 LEU 523 HB2 -0.32 0.14 -0.20 -0.04 1.64 1.23 2qubK1 LEU 523 HB3 -0.26 -0.14 -0.09 -0.04 1.64 1.12 2qubK1 LEU 523 HG -0.96 -0.02 -0.43 -0.04 1.64 0.20 2qubK1 LEU 523 HD13 -0.45 0.06 -0.45 -0.04 0.93 0.06 2qubK1 LEU 523 HD23 -0.80 -0.03 -0.17 -0.04 0.89 -0.15 2qubK1 THR 524 H -0.62 0.59 0.20 -0.55 8.28 7.90 2qubK1 THR 524 HA -0.40 0.26 1.09 -0.75 4.39 4.58 2qubK1 THR 524 HB -1.11 0.00 0.23 -0.04 4.32 3.41 2qubK1 THR 524 HG23 -0.37 -0.03 -0.21 -0.04 1.22 0.58 2qubK1 PHE 525 H -0.12 0.73 0.39 -0.55 8.34 8.78 2qubK1 PHE 525 HA -0.25 0.08 0.77 -0.75 4.62 4.47 2qubK1 PHE 525 HB2 -0.18 -0.01 0.22 -0.04 3.15 3.14 2qubK1 PHE 525 HB3 -0.03 -0.03 -0.02 -0.04 3.06 2.94 2qubK1 PHE 525 HD2 -0.38 0.12 -0.08 -0.04 7.28 6.90 2qubK1 PHE 525 HE2 -0.19 0.06 -0.23 -0.04 7.38 6.98 2qubK1 PHE 525 HZ -0.09 -0.03 -0.08 -0.04 7.32 7.08 2qubK1 VAL 526 H -0.13 0.50 0.21 -0.55 8.24 8.27 2qubK1 VAL 526 HA -0.11 0.31 1.01 -0.75 4.13 4.59 2qubK1 VAL 526 HB 0.06 0.01 0.28 -0.04 2.12 2.43 2qubK1 VAL 526 HG13 0.17 -0.00 -0.03 -0.04 0.97 1.07 2qubK1 VAL 526 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.63 2qubK1 GLY 527 H 0.03 0.23 0.05 -0.55 8.43 8.19 2qubK1 GLY 527 HA2 0.11 -0.07 0.39 -0.51 4.01 3.93 2qubK1 GLY 527 HA3 0.16 0.09 0.30 -0.51 4.01 4.04 2qubK1 GLY 528 H 0.13 -0.07 -0.27 -0.55 8.43 7.67 2qubK1 GLY 528 HA2 0.16 -0.09 0.23 -0.51 4.01 3.80 2qubK1 GLY 528 HA3 0.13 -0.03 0.44 -0.51 4.01 4.04 2qubK1 SER 529 H 0.10 -0.10 -0.05 -0.55 8.46 7.86 2qubK1 SER 529 HA 0.13 0.09 0.27 -0.75 4.49 4.23 2qubK1 SER 529 HB2 0.06 -0.15 0.14 -0.04 3.95 3.96 2qubK1 SER 529 HB3 0.08 0.02 0.11 -0.04 3.93 4.09 2qubK1 GLY 530 H 0.07 -0.06 0.01 -0.55 8.43 7.90 2qubK1 GLY 530 HA2 0.06 -0.13 0.28 -0.51 4.01 3.71 2qubK1 GLY 530 HA3 0.07 0.20 0.09 -0.51 4.01 3.85 2qubK1 ASP 531 H 0.06 0.04 0.06 -0.55 8.40 8.01 2qubK1 ASP 531 HA 0.10 0.15 0.66 -0.75 4.63 4.78 2qubK1 ASP 531 HB2 0.06 -0.08 0.23 -0.04 2.71 2.87 2qubK1 ASP 531 HB3 0.06 0.24 0.18 -0.04 2.70 3.14 2qubK1 ASP 532 H 0.15 0.18 0.16 -0.55 8.40 8.34 2qubK1 ASP 532 HA 0.11 0.18 0.82 -0.75 4.63 4.99 2qubK1 ASP 532 HB2 0.19 -0.07 0.05 -0.04 2.71 2.84 2qubK1 ASP 532 HB3 0.15 -0.04 0.05 -0.04 2.70 2.81 2qubK1 ILE 533 H 0.12 0.86 0.48 -0.55 8.25 9.16 2qubK1 ILE 533 HA 0.16 0.14 1.12 -0.75 4.18 4.85 2qubK1 ILE 533 HB 0.09 -0.00 0.25 -0.04 1.89 2.19 2qubK1 ILE 533 HG12 0.15 -0.01 -0.00 -0.04 1.49 1.59 2qubK1 ILE 533 HG13 0.10 0.05 -0.14 -0.04 1.21 1.18 2qubK1 ILE 533 HG23 0.16 -0.02 -0.13 -0.04 0.93 0.90 2qubK1 ILE 533 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.87 2qubK1 LEU 534 H 0.19 0.65 0.39 -0.55 8.37 9.05 2qubK1 LEU 534 HA 0.21 0.18 1.04 -0.75 4.35 5.02 2qubK1 LEU 534 HB2 0.01 -0.08 0.22 -0.04 1.64 1.75 2qubK1 LEU 534 HB3 0.08 -0.00 0.02 -0.04 1.64 1.69 2qubK1 LEU 534 HG 0.19 0.08 -0.15 -0.04 1.64 1.72 2qubK1 LEU 534 HD13 0.32 -0.00 -0.10 -0.04 0.93 1.11 2qubK1 LEU 534 HD23 0.24 0.02 -0.25 -0.04 0.89 0.86 2qubK1 LYS 535 H 0.20 0.75 0.30 -0.55 8.42 9.11 2qubK1 LYS 535 HA 0.09 0.10 0.99 -0.75 4.32 4.75 2qubK1 LYS 535 HB2 0.09 0.07 0.29 -0.04 1.87 2.28 2qubK1 LYS 535 HB3 0.03 -0.00 0.07 -0.04 1.79 1.84 2qubK1 LYS 535 HG2 -0.24 0.00 -0.05 -0.04 1.46 1.13 2qubK1 LYS 535 HG3 -0.06 -0.02 -0.20 -0.04 1.46 1.14 2qubK1 LYS 535 HD2 -0.19 -0.01 -0.07 -0.04 1.69 1.39 2qubK1 LYS 535 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.52 2qubK1 LYS 535 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2qubK1 LYS 535 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.79 2qubK1 GLY 536 H 0.02 0.57 0.17 -0.55 8.43 8.63 2qubK1 GLY 536 HA2 -0.01 -0.03 0.46 -0.51 4.01 3.92 2qubK1 GLY 536 HA3 0.14 0.08 0.24 -0.51 4.01 3.97 2qubK1 VAL 537 H 0.13 0.19 0.13 -0.55 8.24 8.13 2qubK1 VAL 537 HA 0.05 0.14 0.82 -0.75 4.13 4.39 2qubK1 VAL 537 HB 0.09 -0.01 -0.13 -0.04 2.12 2.02 2qubK1 VAL 537 HG13 0.05 -0.01 -0.34 -0.04 0.97 0.63 2qubK1 VAL 537 HG23 0.07 0.06 -0.39 -0.04 0.95 0.65 2qubK1 GLY 538 H 0.02 0.09 0.10 -0.55 8.43 8.09 2qubK1 GLY 538 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2qubK1 GLY 538 HA3 0.01 0.19 0.46 -0.51 4.01 4.16 2qubK1 ASN 539 H -0.02 0.26 0.19 -0.55 8.53 8.41 2qubK1 ASN 539 HA -0.05 0.16 0.91 -0.75 4.76 5.03 2qubK1 ASN 539 HB2 -0.03 0.06 0.05 -0.04 2.88 2.92 2qubK1 ASN 539 HB3 -0.05 0.01 0.07 -0.04 2.79 2.79 2qubK1 ASN 539 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 2qubK1 ASN 539 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.70 2qubK1 GLY 540 H -0.08 0.15 0.02 -0.55 8.43 7.97 2qubK1 GLY 540 HA2 -0.08 0.24 0.36 -0.51 4.01 4.03 2qubK1 GLY 540 HA3 -0.07 0.08 0.44 -0.51 4.01 3.95 2qubK1 ASN 541 H -0.10 -0.02 -0.24 -0.55 8.53 7.63 2qubK1 ASN 541 HA -0.19 0.17 0.64 -0.75 4.76 4.63 2qubK1 ASN 541 HB2 -0.14 -0.08 -0.03 -0.04 2.88 2.59 2qubK1 ASN 541 HB3 -0.47 0.11 0.01 -0.04 2.79 2.40 2qubK1 ASN 541 HD21 0.04 0.49 -0.25 -0.04 7.03 7.27 2qubK1 ASN 541 HD22 0.02 0.01 -0.24 -0.04 7.74 7.48 2qubK1 THR 542 H -0.35 0.64 0.33 -0.55 8.28 8.34 2qubK1 THR 542 HA -0.13 0.23 0.98 -0.75 4.39 4.72 2qubK1 THR 542 HB -0.30 -0.07 0.07 -0.04 4.32 3.98 2qubK1 THR 542 HG23 -0.12 -0.01 -0.22 -0.04 1.22 0.83 2qubK1 PHE 543 H 0.11 0.66 0.32 -0.55 8.34 8.88 2qubK1 PHE 543 HA -0.18 0.13 1.06 -0.75 4.62 4.88 2qubK1 PHE 543 HB2 0.06 -0.00 0.18 -0.04 3.15 3.34 2qubK1 PHE 543 HB3 -0.11 0.00 0.03 -0.04 3.06 2.94 2qubK1 PHE 543 HD2 -0.09 0.10 -0.07 -0.04 7.28 7.18 2qubK1 PHE 543 HE2 -0.69 -0.04 -0.18 -0.04 7.38 6.42 2qubK1 PHE 543 HZ -0.35 -0.03 -0.13 -0.04 7.32 6.77 2qubK1 LEU 544 H -0.45 0.71 0.32 -0.55 8.37 8.40 2qubK1 LEU 544 HA -0.36 0.23 0.78 -0.75 4.35 4.25 2qubK1 LEU 544 HB2 -0.11 -0.03 -0.14 -0.04 1.64 1.32 2qubK1 LEU 544 HB3 -0.12 0.03 0.04 -0.04 1.64 1.55 2qubK1 LEU 544 HG 0.05 -0.05 -0.35 -0.04 1.64 1.24 2qubK1 LEU 544 HD13 0.03 0.04 -0.12 -0.04 0.93 0.83 2qubK1 LEU 544 HD23 0.33 -0.01 -0.18 -0.04 0.89 0.99 2qubK1 PHE 545 H -0.24 0.76 0.42 -0.55 8.34 8.73 2qubK1 PHE 545 HA -0.15 0.11 0.92 -0.75 4.62 4.75 2qubK1 PHE 545 HB2 -0.69 -0.03 0.02 -0.04 3.15 2.41 2qubK1 PHE 545 HB3 -1.46 0.02 -0.04 -0.04 3.06 1.54 2qubK1 PHE 545 HD2 -0.70 0.09 -0.10 -0.04 7.28 6.53 2qubK1 PHE 545 HE2 -0.13 0.00 -0.13 -0.04 7.38 7.08 2qubK1 PHE 545 HZ -0.04 -0.05 -0.16 -0.04 7.32 7.03 2qubK1 SER 546 H 0.18 0.24 0.07 -0.55 8.46 8.41 2qubK1 SER 546 HA 0.17 0.18 0.75 -0.75 4.49 4.83 2qubK1 SER 546 HB2 0.11 -0.03 -0.18 -0.04 3.95 3.81 2qubK1 SER 546 HB3 0.13 -0.09 -0.06 -0.04 3.93 3.87 2qubK1 GLY 547 H 0.23 0.43 -0.02 -0.55 8.43 8.52 2qubK1 GLY 547 HA2 0.20 0.27 0.43 -0.51 4.01 4.39 2qubK1 GLY 547 HA3 0.18 -0.06 0.41 -0.51 4.01 4.02 2qubK1 ASP 548 H 0.13 0.12 0.15 -0.55 8.40 8.25 2qubK1 ASP 548 HA 0.02 0.07 0.69 -0.75 4.63 4.66 2qubK1 ASP 548 HB2 0.06 -0.00 0.23 -0.04 2.71 2.95 2qubK1 ASP 548 HB3 0.01 -0.01 0.08 -0.04 2.70 2.73 2qubK1 PHE 549 H -0.28 0.20 0.05 -0.55 8.34 7.76 2qubK1 PHE 549 HA 0.12 0.17 0.49 -0.75 4.62 4.64 2qubK1 PHE 549 HB2 0.27 0.06 0.07 -0.04 3.15 3.50 2qubK1 PHE 549 HB3 0.19 -0.02 -0.18 -0.04 3.06 3.01 2qubK1 PHE 549 HD2 0.09 0.12 -0.23 -0.04 7.28 7.23 2qubK1 PHE 549 HE2 -0.35 -0.00 -0.22 -0.04 7.38 6.77 2qubK1 PHE 549 HZ -0.64 -0.01 -0.24 -0.04 7.32 6.39 2qubK1 GLY 550 H -0.17 -0.05 -0.22 -0.55 8.43 7.44 2qubK1 GLY 550 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 2qubK1 GLY 550 HA3 0.04 0.18 0.21 -0.51 4.01 3.93 2qubK1 ARG 551 H 0.04 0.10 0.05 -0.55 8.46 8.10 2qubK1 ARG 551 HA 0.03 0.30 1.11 -0.75 4.34 5.02 2qubK1 ARG 551 HB2 0.03 -0.05 0.15 -0.04 1.90 1.99 2qubK1 ARG 551 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 2qubK1 ARG 551 HG2 -0.02 0.06 -0.27 -0.04 1.67 1.40 2qubK1 ARG 551 HG3 -0.00 -0.09 -0.09 -0.04 1.67 1.45 2qubK1 ARG 551 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2qubK1 ARG 551 HD3 0.00 0.01 -0.10 -0.04 3.22 3.08 2qubK1 ASP 552 H 0.14 0.58 0.38 -0.55 8.40 8.95 2qubK1 ASP 552 HA 0.13 0.24 0.99 -0.75 4.63 5.24 2qubK1 ASP 552 HB2 0.19 -0.05 0.11 -0.04 2.71 2.92 2qubK1 ASP 552 HB3 0.21 -0.01 0.07 -0.04 2.70 2.93 2qubK1 GLN 553 H 0.10 0.59 0.44 -0.55 8.47 9.06 2qubK1 GLN 553 HA -0.05 0.12 0.97 -0.75 4.36 4.65 2qubK1 GLN 553 HB2 0.10 -0.05 0.17 -0.04 2.15 2.33 2qubK1 GLN 553 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.93 2qubK1 GLN 553 HG2 -0.00 -0.00 -0.07 -0.04 2.40 2.28 2qubK1 GLN 553 HG3 0.05 0.00 -0.37 -0.04 2.39 2.03 2qubK1 GLN 553 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.98 2qubK1 GLN 553 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 2qubK1 LEU 554 H -0.19 0.76 0.40 -0.55 8.37 8.80 2qubK1 LEU 554 HA -0.08 0.21 1.11 -0.75 4.35 4.83 2qubK1 LEU 554 HB2 -0.13 -0.02 -0.17 -0.04 1.64 1.27 2qubK1 LEU 554 HB3 -0.23 -0.08 0.12 -0.04 1.64 1.41 2qubK1 LEU 554 HG -0.64 0.02 -0.03 -0.04 1.64 0.95 2qubK1 LEU 554 HD13 -0.46 -0.00 -0.12 -0.04 0.93 0.30 2qubK1 LEU 554 HD23 -0.59 0.02 -0.29 -0.04 0.89 -0.01 2qubK1 TYR 555 H 0.11 0.81 0.48 -0.55 8.29 9.14 2qubK1 TYR 555 HA -0.05 0.12 0.97 -0.75 4.56 4.85 2qubK1 TYR 555 HB2 -0.03 0.03 0.30 -0.04 3.06 3.32 2qubK1 TYR 555 HB3 -0.02 0.03 0.08 -0.04 2.98 3.03 2qubK1 TYR 555 HD2 -0.01 0.08 -0.02 -0.04 7.15 7.15 2qubK1 TYR 555 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 2qubK1 GLY 556 H 0.06 0.22 0.22 -0.55 8.43 8.39 2qubK1 GLY 556 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 2qubK1 GLY 556 HA3 0.06 0.23 0.34 -0.51 4.01 4.13 2qubK1 PHE 557 H 0.08 0.05 -0.23 -0.55 8.34 7.69 2qubK1 PHE 557 HA -0.04 0.03 0.34 -0.75 4.62 4.20 2qubK1 PHE 557 HB2 -0.24 -0.01 -0.08 -0.04 3.15 2.78 2qubK1 PHE 557 HB3 -0.10 -0.00 -0.08 -0.04 3.06 2.84 2qubK1 PHE 557 HD2 -0.19 -0.03 -0.26 -0.04 7.28 6.76 2qubK1 PHE 557 HE2 0.05 0.01 -0.28 -0.04 7.38 7.12 2qubK1 PHE 557 HZ 0.04 0.11 -0.22 -0.04 7.32 7.21 2qubK1 ASN 558 H -0.70 0.17 0.24 -0.55 8.53 7.69 2qubK1 ASN 558 HA -0.01 0.19 0.63 -0.75 4.76 4.82 2qubK1 ASN 558 HB2 -0.05 -0.09 0.16 -0.04 2.88 2.85 2qubK1 ASN 558 HB3 -0.05 0.20 -0.18 -0.04 2.79 2.73 2qubK1 ASN 558 HD21 -0.05 0.26 -0.00 -0.04 7.03 7.20 2qubK1 ASN 558 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.63 2qubK1 ALA 559 H -0.02 0.18 0.17 -0.55 8.40 8.19 2qubK1 ALA 559 HA 0.03 0.12 0.31 -0.75 4.34 4.04 2qubK1 ALA 559 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2qubK1 SER 560 H -0.11 -0.04 -0.55 -0.55 8.46 7.22 2qubK1 SER 560 HA -0.05 0.20 0.77 -0.75 4.49 4.66 2qubK1 SER 560 HB2 -0.06 0.04 0.17 -0.04 3.95 4.06 2qubK1 SER 560 HB3 -0.05 -0.00 0.06 -0.04 3.93 3.90 2qubK1 ASP 561 H -0.33 0.71 0.12 -0.55 8.40 8.35 2qubK1 ASP 561 HA -0.15 0.18 0.68 -0.75 4.63 4.59 2qubK1 ASP 561 HB2 -1.30 -0.05 0.16 -0.04 2.71 1.48 2qubK1 ASP 561 HB3 -0.22 0.06 0.07 -0.04 2.70 2.57 2qubK1 LYS 562 H 0.03 0.47 0.34 -0.55 8.42 8.71 2qubK1 LYS 562 HA 0.17 0.29 1.01 -0.75 4.32 5.04 2qubK1 LYS 562 HB2 0.02 0.04 -0.16 -0.04 1.87 1.73 2qubK1 LYS 562 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 2qubK1 LYS 562 HG2 0.03 -0.06 -0.32 -0.04 1.46 1.06 2qubK1 LYS 562 HG3 0.05 0.10 -0.10 -0.04 1.46 1.47 2qubK1 LYS 562 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 2qubK1 LYS 562 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.48 2qubK1 LYS 562 HE2 0.01 -0.05 -0.17 -0.04 2.99 2.74 2qubK1 LYS 562 HE3 0.04 0.07 -0.15 -0.04 2.99 2.90 2qubK1 LEU 563 H 0.17 0.78 0.40 -0.55 8.37 9.18 2qubK1 LEU 563 HA 0.10 0.18 1.07 -0.75 4.35 4.95 2qubK1 LEU 563 HB2 0.12 -0.05 0.14 -0.04 1.64 1.81 2qubK1 LEU 563 HB3 -0.16 0.01 0.02 -0.04 1.64 1.47 2qubK1 LEU 563 HG 0.20 0.02 -0.14 -0.04 1.64 1.67 2qubK1 LEU 563 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2qubK1 LEU 563 HD23 0.12 0.01 -0.11 -0.04 0.89 0.87 2qubK1 VAL 564 H -0.28 0.67 0.30 -0.55 8.24 8.38 2qubK1 VAL 564 HA -0.18 0.17 1.10 -0.75 4.13 4.46 2qubK1 VAL 564 HB -0.11 -0.05 0.03 -0.04 2.12 1.95 2qubK1 VAL 564 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.65 2qubK1 VAL 564 HG23 -0.04 0.00 -0.28 -0.04 0.95 0.60 2qubK1 PHE 565 H 0.02 0.78 0.33 -0.55 8.34 8.91 2qubK1 PHE 565 HA -0.05 0.35 1.09 -0.75 4.62 5.25 2qubK1 PHE 565 HB2 -0.05 -0.01 0.19 -0.04 3.15 3.24 2qubK1 PHE 565 HB3 -0.17 -0.01 -0.04 -0.04 3.06 2.80 2qubK1 PHE 565 HD2 -0.42 0.06 -0.12 -0.04 7.28 6.75 2qubK1 PHE 565 HE2 -0.61 -0.02 -0.16 -0.04 7.38 6.56 2qubK1 PHE 565 HZ -0.19 -0.03 -0.13 -0.04 7.32 6.93 2qubK1 ILE 566 H 0.12 0.62 0.29 -0.55 8.25 8.72 2qubK1 ILE 566 HA 0.11 0.25 1.04 -0.75 4.18 4.82 2qubK1 ILE 566 HB 0.08 -0.03 0.03 -0.04 1.89 1.93 2qubK1 ILE 566 HG12 0.05 0.01 -0.28 -0.04 1.49 1.23 2qubK1 ILE 566 HG13 0.05 -0.01 -0.41 -0.04 1.21 0.79 2qubK1 ILE 566 HG23 -0.00 -0.00 -0.24 -0.04 0.93 0.64 2qubK1 ILE 566 HD13 0.15 0.00 -0.13 -0.04 0.88 0.86 2qubK1 GLY 567 H 0.24 0.59 0.11 -0.55 8.43 8.83 2qubK1 GLY 567 HA2 0.29 0.09 0.31 -0.51 4.01 4.19 2qubK1 GLY 567 HA3 0.32 -0.02 0.45 -0.51 4.01 4.25 2qubK1 THR 568 H 0.24 0.18 -0.11 -0.55 8.28 8.05 2qubK1 THR 568 HA 0.26 0.17 0.84 -0.75 4.39 4.89 2qubK1 THR 568 HB 0.25 0.01 0.01 -0.04 4.32 4.56 2qubK1 THR 568 HG23 0.21 0.01 -0.32 -0.04 1.22 1.08 2qubK1 GLU 569 H 0.28 0.10 0.09 -0.55 8.60 8.52 2qubK1 GLU 569 HA 0.20 0.02 0.41 -0.75 4.29 4.18 2qubK1 GLU 569 HB2 0.24 0.09 0.06 -0.04 2.09 2.44 2qubK1 GLU 569 HB3 0.12 -0.03 -0.08 -0.04 1.99 1.96 2qubK1 GLU 569 HG2 0.15 0.03 0.04 -0.04 2.34 2.52 2qubK1 GLU 569 HG3 0.16 -0.01 0.07 -0.04 2.34 2.52 2qubK1 GLY 570 H -0.00 -0.02 0.14 -0.55 8.43 8.00 2qubK1 GLY 570 HA2 -0.16 -0.00 0.40 -0.51 4.01 3.74 2qubK1 GLY 570 HA3 0.01 0.18 0.59 -0.51 4.01 4.28 2qubK1 ALA 571 H -0.20 0.15 0.14 -0.55 8.40 7.94 2qubK1 ALA 571 HA -0.04 0.25 0.72 -0.75 4.34 4.52 2qubK1 ALA 571 HB3 -0.20 0.00 -0.06 -0.04 1.41 1.12 2qubK1 SER 572 H -0.06 0.02 0.01 -0.55 8.46 7.88 2qubK1 SER 572 HA 0.03 0.06 0.47 -0.75 4.49 4.29 2qubK1 SER 572 HB2 -0.10 0.05 0.10 -0.04 3.95 3.96 2qubK1 SER 572 HB3 -0.12 0.07 0.05 -0.04 3.93 3.88 2qubK1 GLY 573 H 0.07 0.12 0.17 -0.55 8.43 8.24 2qubK1 GLY 573 HA2 0.09 0.24 0.70 -0.51 4.01 4.53 2qubK1 GLY 573 HA3 0.07 0.04 0.37 -0.51 4.01 3.97 2qubK1 ASN 574 H 0.10 0.07 -0.21 -0.55 8.53 7.95 2qubK1 ASN 574 HA 0.05 0.20 0.89 -0.75 4.76 5.15 2qubK1 ASN 574 HB2 0.03 0.06 0.02 -0.04 2.88 2.95 2qubK1 ASN 574 HB3 0.03 -0.01 0.15 -0.04 2.79 2.91 2qubK1 ASN 574 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2qubK1 ASN 574 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2qubK1 ILE 575 H 0.03 0.27 0.06 -0.55 8.25 8.06 2qubK1 ILE 575 HA -0.00 0.13 0.12 -0.75 4.18 3.67 2qubK1 ILE 575 HB -0.01 0.08 -0.01 -0.04 1.89 1.91 2qubK1 ILE 575 HG12 0.00 0.04 -0.11 -0.04 1.49 1.38 2qubK1 ILE 575 HG13 -0.04 -0.04 -0.10 -0.04 1.21 0.98 2qubK1 ILE 575 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 2qubK1 ILE 575 HD13 -0.27 0.01 -0.09 -0.04 0.88 0.49 2qubK1 ARG 576 H 0.03 0.05 -0.39 -0.55 8.46 7.60 2qubK1 ARG 576 HA -0.00 0.08 0.42 -0.75 4.34 4.09 2qubK1 ARG 576 HB2 -0.00 -0.01 -0.01 -0.04 1.90 1.84 2qubK1 ARG 576 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 2qubK1 ARG 576 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.62 2qubK1 ARG 576 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.57 2qubK1 ARG 576 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2qubK1 ARG 576 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2qubK1 ASP 577 H 0.04 0.42 -0.24 -0.55 8.40 8.06 2qubK1 ASP 577 HA -0.11 0.09 0.52 -0.75 4.63 4.38 2qubK1 ASP 577 HB2 -0.17 0.11 0.05 -0.04 2.71 2.65 2qubK1 ASP 577 HB3 -0.27 0.00 0.11 -0.04 2.70 2.50 2qubK1 TYR 578 H 0.13 0.34 -0.44 -0.55 8.29 7.77 2qubK1 TYR 578 HA -0.27 0.21 0.83 -0.75 4.56 4.58 2qubK1 TYR 578 HB2 -0.32 0.09 0.03 -0.04 3.06 2.81 2qubK1 TYR 578 HB3 -0.60 -0.08 0.07 -0.04 2.98 2.33 2qubK1 TYR 578 HD2 -0.82 0.08 -0.10 -0.04 7.15 6.26 2qubK1 TYR 578 HE2 -0.24 0.07 -0.18 -0.04 6.85 6.46 2qubK1 ALA 579 H -0.04 0.27 -0.24 -0.55 8.40 7.85 2qubK1 ALA 579 HA -0.05 0.31 0.62 -0.75 4.34 4.47 2qubK1 ALA 579 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 2qubK1 THR 580 H -0.05 0.56 0.33 -0.55 8.28 8.58 2qubK1 THR 580 HA -0.04 0.10 0.64 -0.75 4.39 4.34 2qubK1 THR 580 HB -0.04 0.00 0.01 -0.04 4.32 4.25 2qubK1 THR 580 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.99 2qubK1 GLN 581 H -0.03 0.16 0.12 -0.55 8.47 8.17 2qubK1 GLN 581 HA -0.03 0.10 0.70 -0.75 4.36 4.38 2qubK1 GLN 581 HB2 -0.02 -0.06 0.12 -0.04 2.15 2.15 2qubK1 GLN 581 HB3 -0.02 -0.00 0.19 -0.04 2.02 2.15 2qubK1 GLN 581 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 2qubK1 GLN 581 HG3 -0.02 0.10 -0.13 -0.04 2.39 2.30 2qubK1 GLN 581 HE21 -0.02 0.27 -0.23 -0.04 6.97 6.96 2qubK1 GLN 581 HE22 -0.02 0.23 -0.29 -0.04 7.69 7.57 2qubK1 GLN 582 H -0.03 0.77 0.31 -0.55 8.47 8.97 2qubK1 GLN 582 HA -0.02 0.14 0.88 -0.75 4.36 4.60 2qubK1 GLN 582 HB2 -0.03 0.04 -0.07 -0.04 2.15 2.04 2qubK1 GLN 582 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 2qubK1 GLN 582 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.29 2qubK1 GLN 582 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.33 2qubK1 GLN 582 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2qubK1 GLN 582 HE22 -0.03 -0.05 -0.02 -0.04 7.69 7.55 2qubK1 ASN 583 H -0.02 0.23 -0.04 -0.55 8.53 8.15 2qubK1 ASN 583 HA -0.01 0.05 0.33 -0.75 4.76 4.38 2qubK1 ASN 583 HB2 -0.02 0.33 0.21 -0.04 2.88 3.36 2qubK1 ASN 583 HB3 -0.01 -0.14 0.31 -0.04 2.79 2.90 2qubK1 ASN 583 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2qubK1 ASN 583 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2qubK1 ASP 584 H -0.02 0.16 0.22 -0.55 8.40 8.21 2qubK1 ASP 584 HA -0.01 0.18 0.66 -0.75 4.63 4.70 2qubK1 ASP 584 HB2 -0.02 0.00 0.11 -0.04 2.71 2.76 2qubK1 ASP 584 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 2qubK1 ASP 585 H -0.03 0.34 -0.33 -0.55 8.40 7.83 2qubK1 ASP 585 HA -0.06 0.12 1.09 -0.75 4.63 5.03 2qubK1 ASP 585 HB2 -0.05 0.10 0.04 -0.04 2.71 2.75 2qubK1 ASP 585 HB3 -0.08 0.04 -0.11 -0.04 2.70 2.51 2qubK1 LEU 586 H -0.08 0.57 0.28 -0.55 8.37 8.60 2qubK1 LEU 586 HA -0.05 0.11 0.96 -0.75 4.35 4.62 2qubK1 LEU 586 HB2 -0.05 0.08 -0.15 -0.04 1.64 1.48 2qubK1 LEU 586 HB3 -0.10 -0.02 0.07 -0.04 1.64 1.55 2qubK1 LEU 586 HG -0.07 0.05 -0.40 -0.04 1.64 1.19 2qubK1 LEU 586 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 2qubK1 LEU 586 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.48 2qubK1 VAL 587 H -0.05 0.58 0.28 -0.55 8.24 8.51 2qubK1 VAL 587 HA -0.04 0.21 1.10 -0.75 4.13 4.64 2qubK1 VAL 587 HB -0.04 0.04 0.15 -0.04 2.12 2.23 2qubK1 VAL 587 HG13 -0.02 -0.00 -0.30 -0.04 0.97 0.61 2qubK1 VAL 587 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.73 2qubK1 LEU 588 H -0.01 0.73 0.32 -0.55 8.37 8.86 2qubK1 LEU 588 HA -0.05 0.28 0.77 -0.75 4.35 4.59 2qubK1 LEU 588 HB2 0.10 -0.06 0.17 -0.04 1.64 1.82 2qubK1 LEU 588 HB3 -0.04 0.03 -0.05 -0.04 1.64 1.54 2qubK1 LEU 588 HG -0.04 -0.01 -0.16 -0.04 1.64 1.39 2qubK1 LEU 588 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2qubK1 LEU 588 HD23 -0.05 0.02 -0.25 -0.04 0.89 0.56 2qubK1 ALA 589 H -0.10 0.73 0.26 -0.55 8.40 8.73 2qubK1 ALA 589 HA 0.06 0.08 0.83 -0.75 4.34 4.55 2qubK1 ALA 589 HB3 -0.07 0.01 0.03 -0.04 1.41 1.33 2qubK1 PHE 590 H 0.18 0.84 0.28 -0.55 8.34 9.09 2qubK1 PHE 590 HA 0.08 0.20 0.80 -0.75 4.62 4.94 2qubK1 PHE 590 HB2 -0.01 -0.02 -0.11 -0.04 3.15 2.96 2qubK1 PHE 590 HB3 0.09 -0.11 0.14 -0.04 3.06 3.15 2qubK1 PHE 590 HD2 0.08 0.13 -0.19 -0.04 7.28 7.26 2qubK1 PHE 590 HE2 -0.60 -0.00 -0.18 -0.04 7.38 6.56 2qubK1 PHE 590 HZ -1.82 -0.03 -0.16 -0.04 7.32 5.26 2qubK1 GLY 591 H -0.06 0.19 -0.16 -0.55 8.43 7.86 2qubK1 GLY 591 HA2 -0.15 0.05 0.32 -0.51 4.01 3.71 2qubK1 GLY 591 HA3 -0.09 -0.01 0.51 -0.51 4.01 3.91 2qubK1 HIS 592 H -0.00 0.15 0.27 -0.55 8.41 8.28 2qubK1 HIS 592 HA -0.03 0.12 0.51 -0.75 4.63 4.47 2qubK1 HIS 592 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.28 2qubK1 HIS 592 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.24 2qubK1 HIS 592 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 2qubK1 HIS 592 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 2qubK1 SER 593 H -0.04 0.40 -0.45 -0.55 8.46 7.82 2qubK1 SER 593 HA -0.27 0.22 0.74 -0.75 4.49 4.43 2qubK1 SER 593 HB2 -0.77 0.03 0.03 -0.04 3.95 3.20 2qubK1 SER 593 HB3 -2.08 0.18 0.06 -0.04 3.93 2.05 2qubK1 GLN 594 H -0.16 0.71 0.32 -0.55 8.47 8.79 2qubK1 GLN 594 HA 0.32 0.13 0.50 -0.75 4.36 4.55 2qubK1 GLN 594 HB2 0.07 0.08 -0.00 -0.04 2.15 2.25 2qubK1 GLN 594 HB3 0.04 0.06 -0.13 -0.04 2.02 1.95 2qubK1 GLN 594 HG2 0.00 -0.04 -0.22 -0.04 2.40 2.10 2qubK1 GLN 594 HG3 0.03 -0.00 -0.34 -0.04 2.39 2.03 2qubK1 GLN 594 HE21 -0.02 -0.02 -0.13 -0.04 6.97 6.76 2qubK1 GLN 594 HE22 -0.01 0.05 -0.19 -0.04 7.69 7.50 2qubK1 VAL 595 H 0.14 0.63 0.30 -0.55 8.24 8.76 2qubK1 VAL 595 HA 0.03 0.26 0.85 -0.75 4.13 4.51 2qubK1 VAL 595 HB -0.33 0.04 -0.11 -0.04 2.12 1.69 2qubK1 VAL 595 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.88 2qubK1 VAL 595 HG23 -0.09 -0.02 -0.26 -0.04 0.95 0.55 2qubK1 THR 596 H -0.03 0.59 0.23 -0.55 8.28 8.52 2qubK1 THR 596 HA -0.06 0.24 1.04 -0.75 4.39 4.85 2qubK1 THR 596 HB -0.07 -0.03 0.20 -0.04 4.32 4.38 2qubK1 THR 596 HG23 -0.08 -0.02 -0.27 -0.04 1.22 0.81 2qubK1 LEU 597 H -0.12 0.74 0.27 -0.55 8.37 8.72 2qubK1 LEU 597 HA -0.20 0.17 0.93 -0.75 4.35 4.50 2qubK1 LEU 597 HB2 -0.19 -0.00 0.18 -0.04 1.64 1.59 2qubK1 LEU 597 HB3 -0.21 0.01 -0.04 -0.04 1.64 1.36 2qubK1 LEU 597 HG -0.34 0.01 -0.07 -0.04 1.64 1.20 2qubK1 LEU 597 HD13 -0.17 -0.03 -0.24 -0.04 0.93 0.46 2qubK1 LEU 597 HD23 -0.78 -0.00 -0.13 -0.04 0.89 -0.06 2qubK1 ILE 598 H -0.26 0.64 0.31 -0.55 8.25 8.40 2qubK1 ILE 598 HA -0.14 -0.03 0.53 -0.75 4.18 3.79 2qubK1 ILE 598 HB -0.42 -0.01 0.15 -0.04 1.89 1.57 2qubK1 ILE 598 HG12 -0.26 -0.02 -0.08 -0.04 1.49 1.09 2qubK1 ILE 598 HG13 -0.45 0.07 0.03 -0.04 1.21 0.82 2qubK1 ILE 598 HG23 -0.13 -0.00 -0.07 -0.04 0.93 0.69 2qubK1 ILE 598 HD13 -1.01 -0.00 -0.06 -0.04 0.88 -0.24 2qubK1 GLY 599 H -0.07 0.18 0.21 -0.55 8.43 8.20 2qubK1 GLY 599 HA2 -0.03 0.06 0.40 -0.51 4.01 3.93 2qubK1 GLY 599 HA3 -0.03 0.01 0.51 -0.51 4.01 3.99 2qubK1 VAL 600 H -0.05 0.19 0.05 -0.55 8.24 7.88 2qubK1 VAL 600 HA -0.02 0.19 0.91 -0.75 4.13 4.46 2qubK1 VAL 600 HB -0.09 -0.00 -0.11 -0.04 2.12 1.88 2qubK1 VAL 600 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.60 2qubK1 VAL 600 HG23 -0.01 0.04 -0.34 -0.04 0.95 0.61 2qubK1 SER 601 H 0.05 0.22 0.08 -0.55 8.46 8.25 2qubK1 SER 601 HA 0.02 0.19 0.81 -0.75 4.49 4.76 2qubK1 SER 601 HB2 0.09 0.11 -0.09 -0.04 3.95 4.02 2qubK1 SER 601 HB3 0.34 0.02 0.02 -0.04 3.93 4.27 2qubK1 LEU 602 H 0.01 0.20 0.06 -0.55 8.37 8.09 2qubK1 LEU 602 HA -0.01 0.11 0.24 -0.75 4.35 3.94 2qubK1 LEU 602 HB2 -0.02 0.03 0.03 -0.04 1.64 1.63 2qubK1 LEU 602 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.64 2qubK1 LEU 602 HG -0.02 0.02 -0.27 -0.04 1.64 1.33 2qubK1 LEU 602 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.81 2qubK1 LEU 602 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 2qubK1 ASP 603 H -0.01 0.07 -0.19 -0.55 8.40 7.73 2qubK1 ASP 603 HA -0.05 0.13 0.36 -0.75 4.63 4.32 2qubK1 ASP 603 HB2 -0.12 0.04 0.11 -0.04 2.71 2.71 2qubK1 ASP 603 HB3 -0.06 -0.02 0.06 -0.04 2.70 2.64 2qubK1 HIS 604 H 0.08 0.38 -0.76 -0.55 8.41 7.57 2qubK1 HIS 604 HA 0.02 0.17 0.79 -0.75 4.63 4.86 2qubK1 HIS 604 HB2 0.02 0.09 0.07 -0.04 3.26 3.40 2qubK1 HIS 604 HB3 0.05 -0.03 0.15 -0.04 3.20 3.32 2qubK1 HIS 604 HD2 0.02 0.00 0.03 -0.04 6.97 6.97 2qubK1 HIS 604 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.65 2qubK1 ILE 605 H 0.05 0.46 -0.18 -0.55 8.25 8.03 2qubK1 ILE 605 HA 0.13 0.15 0.97 -0.75 4.18 4.68 2qubK1 ILE 605 HB 0.02 0.07 0.09 -0.04 1.89 2.03 2qubK1 ILE 605 HG12 0.06 0.04 -0.17 -0.04 1.49 1.39 2qubK1 ILE 605 HG13 0.04 -0.01 -0.31 -0.04 1.21 0.89 2qubK1 ILE 605 HG23 0.05 0.00 -0.22 -0.04 0.93 0.73 2qubK1 ILE 605 HD13 -0.15 -0.02 -0.17 -0.04 0.88 0.49 2qubK1 SER 606 H 0.09 0.18 0.10 -0.55 8.46 8.29 2qubK1 SER 606 HA 0.03 0.15 0.61 -0.75 4.49 4.53 2qubK1 SER 606 HB2 0.04 0.09 0.07 -0.04 3.95 4.10 2qubK1 SER 606 HB3 0.06 0.09 0.12 -0.04 3.93 4.16 2qubK1 THR 607 H 0.03 0.17 0.19 -0.55 8.28 8.12 2qubK1 THR 607 HA 0.03 0.10 0.45 -0.75 4.39 4.22 2qubK1 THR 607 HB 0.03 0.06 0.14 -0.04 4.32 4.51 2qubK1 THR 607 HG23 0.02 -0.00 0.10 -0.04 1.22 1.30 2qubK1 ASP 608 H 0.04 0.01 -0.19 -0.55 8.40 7.70 2qubK1 ASP 608 HA 0.03 0.19 0.52 -0.75 4.63 4.61 2qubK1 ASP 608 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 2qubK1 ASP 608 HB3 0.03 -0.06 0.08 -0.04 2.70 2.70 2qubK1 GLN 609 H 0.07 0.25 -0.51 -0.55 8.47 7.73 2qubK1 GLN 609 HA 0.08 0.20 0.66 -0.75 4.36 4.55 2qubK1 GLN 609 HB2 0.14 0.09 0.07 -0.04 2.15 2.42 2qubK1 GLN 609 HB3 0.26 0.00 0.16 -0.04 2.02 2.41 2qubK1 GLN 609 HG2 0.08 0.24 0.04 -0.04 2.40 2.71 2qubK1 GLN 609 HG3 0.08 -0.19 0.00 -0.04 2.39 2.24 2qubK1 GLN 609 HE21 0.30 -0.11 -0.12 -0.04 6.97 7.01 2qubK1 GLN 609 HE22 0.12 0.35 -0.00 -0.04 7.69 8.12 2qubK1 VAL 610 H 0.06 0.34 -0.34 -0.55 8.24 7.74 2qubK1 VAL 610 HA 0.09 0.27 1.13 -0.75 4.13 4.87 2qubK1 VAL 610 HB 0.07 -0.02 0.03 -0.04 2.12 2.16 2qubK1 VAL 610 HG13 0.17 -0.03 -0.24 -0.04 0.97 0.83 2qubK1 VAL 610 HG23 0.10 -0.02 -0.24 -0.04 0.95 0.74 2qubK1 VAL 611 H 0.01 0.65 0.31 -0.55 8.24 8.66 2qubK1 VAL 611 HA -0.06 0.17 0.96 -0.75 4.13 4.44 2qubK1 VAL 611 HB -0.29 -0.02 0.21 -0.04 2.12 1.98 2qubK1 VAL 611 HG13 -0.79 -0.02 -0.19 -0.04 0.97 -0.07 2qubK1 VAL 611 HG23 -0.18 0.02 -0.13 -0.04 0.95 0.61 2qubK1 LEU 612 H -0.00 0.25 0.08 -0.55 8.37 8.14 2qubK1 LEU 612 HA 0.12 0.19 0.94 -0.75 4.35 4.84 2qubK1 LEU 612 HB2 0.04 -0.02 0.18 -0.04 1.64 1.80 2qubK1 LEU 612 HB3 0.07 0.12 0.00 -0.04 1.64 1.79 2qubK1 LEU 612 HG 0.04 -0.08 -0.34 -0.04 1.64 1.22 2qubK1 LEU 612 HD13 -0.05 0.07 -0.35 -0.04 0.93 0.56 2qubK1 LEU 612 HD23 -0.24 0.03 -0.10 -0.04 0.89 0.54 2qubK1 ALA 613 H 0.07 0.78 0.18 -0.55 8.40 8.87 2qubK1 ALA 613 HA 0.04 0.23 0.76 -0.75 4.34 4.62 2qubK1 ALA 613 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33