============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 9 1.000 13.970 24.909 -60.251 -99.200 -91.000 PHE 69 1.000 16.100 30.255 -54.331 -99.200 -91.000 PHE 84 1.000 8.808 15.239 -56.079 -99.200 -91.000 TYR 105 0.840 28.163 21.531 -56.252 -99.200 -91.000 HIS 114 0.900 26.314 17.011 -38.903 -99.200 -91.000 PHE 115 1.000 26.243 9.664 -34.963 -99.200 -91.000 PHE 126 1.000 23.916 7.218 -51.365 -99.200 -91.000 PHE 129 1.000 23.682 7.752 -45.152 -99.200 -91.000 TYR 131 0.840 24.648 -3.297 -44.663 -99.200 -91.000 TYR 133 0.840 23.036 5.601 -39.962 -99.200 -91.000 PHE 151 1.000 19.198 3.224 -37.775 -99.200 -91.000 TYR 156 0.840 21.756 17.515 -39.218 -99.200 -91.000 TYR 161 0.840 25.521 12.470 -56.620 -99.200 -91.000 TYR 191 0.840 16.478 20.754 -41.148 -99.200 -91.000 HIS 196 0.900 14.365 29.963 -49.153 -99.200 -91.000 PHE 200 1.000 1.991 16.176 -46.847 -99.200 -91.000 TYR 215 0.840 3.606 16.670 -40.993 -99.200 -91.000 TYR 219 0.840 3.658 18.457 -36.482 -99.200 -91.000 PHE 228 1.000 5.059 24.866 -54.859 -99.200 -91.000 PHE 229 1.000 -0.763 20.622 -49.952 -99.200 -91.000 TRP 234 1.040 -3.234 11.876 -62.533 -99.200 -91.000 TRP6 234 1.020 -4.903 12.244 -60.904 -99.200 -91.000 PHE 261 1.000 -5.428 13.769 -53.722 -99.200 -91.000 TYR 268 0.840 -4.176 22.570 -45.136 -99.200 -91.000 TYR 277 0.840 -6.457 22.338 -55.398 -99.200 -91.000 PHE 282 1.000 1.694 22.096 -59.511 -99.200 -91.000 PHE 306 1.000 8.218 15.078 -61.868 -99.200 -91.000 PHE 309 1.000 6.696 20.452 -58.354 -99.200 -91.000 PHE 316 1.000 7.525 30.180 -52.875 -99.200 -91.000 HIS 339 0.900 24.743 57.015 -40.637 -99.200 -91.000 PHE 369 1.000 21.793 65.022 -31.405 -99.200 -91.000 PHE 379 1.000 8.644 51.304 -31.023 -99.200 -91.000 PHE 398 1.000 0.009 25.909 -21.282 -99.200 -91.000 TYR 401 0.840 -5.958 24.023 -25.081 -99.200 -91.000 PHE 409 1.000 -7.969 12.004 -19.419 -99.200 -91.000 PHE 413 1.000 -8.074 7.135 -20.750 -99.200 -91.000 TYR 416 0.840 -6.493 12.245 -29.014 -99.200 -91.000 PHE 423 1.000 11.840 -3.779 -22.981 -99.200 -91.000 PHE 425 1.000 4.408 1.992 -16.154 -99.200 -91.000 PHE 434 1.000 6.439 4.959 -13.557 -99.200 -91.000 PHE 442 1.000 -2.135 9.620 -21.721 -99.200 -91.000 TYR 445 0.840 -4.754 14.586 -24.400 -99.200 -91.000 TRP 453 1.040 -2.967 27.869 -26.031 -99.200 -91.000 TRP6 453 1.020 -0.738 28.454 -25.526 -99.200 -91.000 PHE 465 1.000 6.571 40.775 -31.850 -99.200 -91.000 TYR 475 0.840 6.308 56.040 -30.875 -99.200 -91.000 TYR 479 0.840 15.156 59.062 -34.630 -99.200 -91.000 TRP 502 1.040 15.004 54.525 -35.305 -99.200 -91.000 TRP6 502 1.020 12.718 54.321 -34.744 -99.200 -91.000 TRP 505 1.040 17.320 47.184 -39.238 -99.200 -91.000 TRP6 505 1.020 18.433 45.122 -39.478 -99.200 -91.000 PHE 520 1.000 8.045 42.280 -37.544 -99.200 -91.000 PHE 527 1.000 13.685 30.564 -43.925 -99.200 -91.000 TRP 529 1.040 14.075 31.327 -37.218 -99.200 -91.000 TRP6 529 1.020 15.869 32.867 -37.130 -99.200 -91.000 TYR 536 0.840 11.466 22.871 -26.993 -99.200 -91.000 PHE 537 1.000 10.471 27.242 -24.037 -99.200 -91.000 PHE 559 1.000 -5.279 1.895 -1.162 -99.200 -91.000 PHE 568 1.000 -4.545 -7.011 2.050 -99.200 -91.000 HIS 589 0.900 -2.444 18.417 -5.380 -99.200 -91.000 HIS 595 0.900 -0.646 30.543 -11.489 -99.200 -91.000 TYR 602 0.840 4.890 36.327 -17.652 -99.200 -91.000 PHE 609 1.000 5.407 40.760 -27.760 -99.200 -91.000 TYR 612 0.840 9.898 44.932 -32.057 -99.200 -91.000 PHE 649 1.000 34.426 69.864 -51.436 -99.200 -91.000 TYR 670 0.840 15.022 44.962 -56.934 -99.200 -91.000 TYR 676 0.840 15.331 37.293 -68.422 -99.200 -91.000 TYR 677 0.840 12.741 37.423 -62.911 -99.200 -91.000 HIS 679 0.900 11.235 43.336 -71.201 -99.200 -91.000 HIS 680 0.900 12.463 37.031 -70.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j68A1 VAL 2 HA 0.00 -0.03 0.12 -0.75 4.13 3.47 2j68A1 VAL 2 HB 0.00 -0.20 0.14 -0.04 2.12 2.02 2j68A1 VAL 2 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2j68A1 VAL 2 HG23 0.00 0.02 -0.15 -0.04 0.95 0.79 2j68A1 ASN 3 H 0.00 0.09 0.05 -0.55 8.53 8.13 2j68A1 ASN 3 HA 0.01 0.04 0.42 -0.75 4.76 4.47 2j68A1 ASN 3 HB2 0.00 0.01 0.12 -0.04 2.88 2.96 2j68A1 ASN 3 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 2j68A1 ASN 3 HD21 0.00 -0.11 0.01 -0.04 7.03 6.89 2j68A1 ASN 3 HD22 0.00 0.05 0.07 -0.04 7.74 7.82 2j68A1 GLN 4 H 0.01 0.26 0.30 -0.55 8.47 8.50 2j68A1 GLN 4 HA 0.01 0.08 0.63 -0.75 4.36 4.32 2j68A1 GLN 4 HB2 0.02 0.16 0.10 -0.04 2.15 2.38 2j68A1 GLN 4 HB3 0.02 -0.05 0.20 -0.04 2.02 2.15 2j68A1 GLN 4 HG2 0.02 0.04 -0.23 -0.04 2.40 2.19 2j68A1 GLN 4 HG3 0.02 0.00 -0.02 -0.04 2.39 2.35 2j68A1 GLN 4 HE21 0.06 0.03 -0.03 -0.04 6.97 7.00 2j68A1 GLN 4 HE22 0.03 -0.05 -0.13 -0.04 7.69 7.50 2j68A1 VAL 5 H 0.00 0.26 0.19 -0.55 8.24 8.14 2j68A1 VAL 5 HA 0.00 0.04 0.48 -0.75 4.13 3.90 2j68A1 VAL 5 HB -0.00 -0.12 0.04 -0.04 2.12 1.99 2j68A1 VAL 5 HG13 -0.00 0.06 -0.22 -0.04 0.97 0.76 2j68A1 VAL 5 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 2j68A1 ALA 6 H -0.01 0.11 0.20 -0.55 8.40 8.15 2j68A1 ALA 6 HA -0.01 0.15 0.47 -0.75 4.34 4.20 2j68A1 ALA 6 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2j68A1 THR 7 H -0.00 0.09 -0.28 -0.55 8.28 7.53 2j68A1 THR 7 HA 0.03 0.12 0.45 -0.75 4.39 4.23 2j68A1 THR 7 HB 0.00 0.09 -0.07 -0.04 4.32 4.30 2j68A1 THR 7 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 2j68A1 ASP 8 H 0.01 0.23 -0.46 -0.55 8.40 7.64 2j68A1 ASP 8 HA 0.00 0.12 0.50 -0.75 4.63 4.50 2j68A1 ASP 8 HB2 0.01 0.30 0.14 -0.04 2.71 3.12 2j68A1 ASP 8 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 2j68A1 ARG 9 H 0.02 0.28 -0.04 -0.55 8.46 8.17 2j68A1 ARG 9 HA 0.03 0.05 0.34 -0.75 4.34 4.01 2j68A1 ARG 9 HB2 0.02 0.08 0.09 -0.04 1.90 2.05 2j68A1 ARG 9 HB3 0.03 0.03 0.02 -0.04 1.80 1.84 2j68A1 ARG 9 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 2j68A1 ARG 9 HG3 0.01 0.07 -0.03 -0.04 1.67 1.68 2j68A1 ARG 9 HD2 0.01 0.04 -0.04 -0.04 3.22 3.20 2j68A1 ARG 9 HD3 -0.01 -0.09 0.01 -0.04 3.22 3.10 2j68A1 PHE 10 H 0.12 0.40 -0.39 -0.55 8.34 7.92 2j68A1 PHE 10 HA -0.11 0.03 0.38 -0.75 4.62 4.16 2j68A1 PHE 10 HB2 -0.13 0.05 0.08 -0.04 3.15 3.12 2j68A1 PHE 10 HB3 -0.10 0.07 0.07 -0.04 3.06 3.05 2j68A1 PHE 10 HD2 -0.15 -0.01 0.00 -0.04 7.28 7.08 2j68A1 PHE 10 HE2 -0.20 0.01 -0.08 -0.04 7.38 7.07 2j68A1 PHE 10 HZ -0.21 0.02 -0.12 -0.04 7.32 6.97 2j68A1 ILE 11 H 0.02 0.35 -0.17 -0.55 8.25 7.90 2j68A1 ILE 11 HA -0.24 0.02 0.28 -0.75 4.18 3.49 2j68A1 ILE 11 HB -0.04 0.06 0.12 -0.04 1.89 1.99 2j68A1 ILE 11 HG12 -0.02 0.14 0.13 -0.04 1.49 1.69 2j68A1 ILE 11 HG13 -0.03 -0.04 0.02 -0.04 1.21 1.11 2j68A1 ILE 11 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2j68A1 ILE 11 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 2j68A1 GLN 12 H -0.03 0.63 -0.38 -0.55 8.47 8.15 2j68A1 GLN 12 HA -0.06 -0.00 0.42 -0.75 4.36 3.96 2j68A1 GLN 12 HB2 -0.00 0.07 0.21 -0.04 2.15 2.39 2j68A1 GLN 12 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 2j68A1 GLN 12 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 2j68A1 GLN 12 HG3 -0.01 0.07 -0.08 -0.04 2.39 2.32 2j68A1 GLN 12 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 2j68A1 GLN 12 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2j68A1 ASP 13 H -0.02 0.53 0.13 -0.55 8.40 8.49 2j68A1 ASP 13 HA -0.04 -0.04 0.38 -0.75 4.63 4.18 2j68A1 ASP 13 HB2 -0.01 0.09 0.18 -0.04 2.71 2.92 2j68A1 ASP 13 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2j68A1 LEU 14 H -0.20 0.60 -0.20 -0.55 8.37 8.02 2j68A1 LEU 14 HA -0.21 -0.04 0.38 -0.75 4.35 3.72 2j68A1 LEU 14 HB2 -0.40 0.15 0.09 -0.04 1.64 1.44 2j68A1 LEU 14 HB3 -0.26 0.05 -0.01 -0.04 1.64 1.37 2j68A1 LEU 14 HG -0.41 0.16 -0.12 -0.04 1.64 1.23 2j68A1 LEU 14 HD13 -0.62 -0.03 0.00 -0.04 0.93 0.24 2j68A1 LEU 14 HD23 -1.20 -0.03 -0.15 -0.04 0.89 -0.53 2j68A1 GLU 15 H -0.13 0.55 -0.10 -0.55 8.60 8.36 2j68A1 GLU 15 HA -0.09 -0.02 0.45 -0.75 4.29 3.88 2j68A1 GLU 15 HB2 -0.10 0.28 0.32 -0.04 2.09 2.55 2j68A1 GLU 15 HB3 -0.09 -0.06 0.16 -0.04 1.99 1.96 2j68A1 GLU 15 HG2 -0.07 -0.06 -0.03 -0.04 2.34 2.13 2j68A1 GLU 15 HG3 -0.08 -0.02 0.07 -0.04 2.34 2.26 2j68A1 ARG 16 H -0.10 0.58 -0.01 -0.55 8.46 8.38 2j68A1 ARG 16 HA -0.11 -0.06 0.38 -0.75 4.34 3.79 2j68A1 ARG 16 HB2 -0.17 -0.05 0.06 -0.04 1.90 1.70 2j68A1 ARG 16 HB3 -0.10 0.19 0.23 -0.04 1.80 2.08 2j68A1 ARG 16 HG2 -0.18 -0.04 -0.18 -0.04 1.67 1.23 2j68A1 ARG 16 HG3 -0.27 -0.06 0.02 -0.04 1.67 1.32 2j68A1 ARG 16 HD2 -0.14 0.05 0.00 -0.04 3.22 3.08 2j68A1 ARG 16 HD3 -0.51 -0.02 -0.01 -0.04 3.22 2.64 2j68A1 VAL 17 H -0.05 0.71 0.01 -0.55 8.24 8.37 2j68A1 VAL 17 HA -0.02 -0.07 0.45 -0.75 4.13 3.74 2j68A1 VAL 17 HB 0.02 0.22 0.23 -0.04 2.12 2.55 2j68A1 VAL 17 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 2j68A1 VAL 17 HG23 0.09 -0.02 0.09 -0.04 0.95 1.07 2j68A1 ALA 18 H -0.03 0.74 0.01 -0.55 8.40 8.58 2j68A1 ALA 18 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 2j68A1 ALA 18 HB3 -0.05 0.08 0.17 -0.04 1.41 1.57 2j68A1 GLN 19 H -0.05 0.52 -0.59 -0.55 8.47 7.80 2j68A1 GLN 19 HA -0.04 0.00 0.67 -0.75 4.36 4.24 2j68A1 GLN 19 HB2 -0.07 0.18 0.25 -0.04 2.15 2.48 2j68A1 GLN 19 HB3 -0.06 -0.13 0.07 -0.04 2.02 1.86 2j68A1 GLN 19 HG2 -0.05 -0.08 -0.01 -0.04 2.40 2.21 2j68A1 GLN 19 HG3 -0.07 0.39 0.01 -0.04 2.39 2.68 2j68A1 GLN 19 HE21 -0.06 -0.06 -0.06 -0.04 6.97 6.75 2j68A1 GLN 19 HE22 -0.06 0.01 -0.08 -0.04 7.69 7.52 2j68A1 VAL 20 H -0.06 0.51 0.24 -0.55 8.24 8.39 2j68A1 VAL 20 HA -0.04 -0.07 0.40 -0.75 4.13 3.66 2j68A1 VAL 20 HB -0.04 0.09 0.21 -0.04 2.12 2.34 2j68A1 VAL 20 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 2j68A1 VAL 20 HG23 -0.10 0.03 0.10 -0.04 0.95 0.94 2j68A1 ARG 21 H -0.02 0.81 -0.09 -0.55 8.46 8.60 2j68A1 ARG 21 HA -0.02 -0.05 0.36 -0.75 4.34 3.88 2j68A1 ARG 21 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.84 2j68A1 ARG 21 HB3 -0.02 0.11 0.08 -0.04 1.80 1.93 2j68A1 ARG 21 HG2 -0.02 0.06 -0.10 -0.04 1.67 1.56 2j68A1 ARG 21 HG3 -0.03 -0.13 0.06 -0.04 1.67 1.53 2j68A1 ARG 21 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2j68A1 ARG 21 HD3 -0.03 0.20 0.08 -0.04 3.22 3.43 2j68A1 SER 22 H -0.03 0.49 -0.22 -0.55 8.46 8.15 2j68A1 SER 22 HA -0.02 -0.02 0.38 -0.75 4.49 4.08 2j68A1 SER 22 HB2 -0.03 0.11 0.22 -0.04 3.95 4.21 2j68A1 SER 22 HB3 -0.03 0.08 0.30 -0.04 3.93 4.24 2j68A1 GLU 23 H -0.03 0.86 0.03 -0.55 8.60 8.92 2j68A1 GLU 23 HA -0.02 -0.05 0.43 -0.75 4.29 3.90 2j68A1 GLU 23 HB2 -0.03 0.02 0.11 -0.04 2.09 2.16 2j68A1 GLU 23 HB3 -0.02 0.08 0.12 -0.04 1.99 2.13 2j68A1 GLU 23 HG2 -0.02 -0.08 -0.03 -0.04 2.34 2.17 2j68A1 GLU 23 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 2j68A1 MET 24 H -0.02 0.78 -0.09 -0.55 8.47 8.59 2j68A1 MET 24 HA -0.01 -0.06 0.50 -0.75 4.52 4.20 2j68A1 MET 24 HB2 -0.02 0.19 0.16 -0.04 2.15 2.45 2j68A1 MET 24 HB3 -0.02 -0.09 0.02 -0.04 2.03 1.90 2j68A1 MET 24 HG2 -0.00 -0.12 0.04 -0.04 2.63 2.51 2j68A1 MET 24 HG3 -0.01 0.29 0.02 -0.04 2.56 2.83 2j68A1 MET 24 HE3 0.07 0.01 -0.06 -0.04 2.10 2.08 2j68A1 SER 25 H -0.02 0.67 -0.06 -0.55 8.46 8.51 2j68A1 SER 25 HA -0.01 -0.05 0.37 -0.75 4.49 4.05 2j68A1 SER 25 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 2j68A1 SER 25 HB3 -0.01 0.23 0.20 -0.04 3.93 4.32 2j68A1 VAL 26 H -0.01 0.50 -0.34 -0.55 8.24 7.84 2j68A1 VAL 26 HA -0.01 -0.04 0.40 -0.75 4.13 3.73 2j68A1 VAL 26 HB -0.01 0.22 0.25 -0.04 2.12 2.53 2j68A1 VAL 26 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 2j68A1 VAL 26 HG23 -0.01 0.11 0.07 -0.04 0.95 1.07 2j68A1 CYS 27 H -0.01 0.57 0.09 -0.55 8.50 8.60 2j68A1 CYS 27 HA -0.01 -0.05 0.44 -0.75 4.58 4.21 2j68A1 CYS 27 HB2 -0.01 0.10 0.16 -0.04 2.97 3.18 2j68A1 CYS 27 HB3 -0.01 -0.02 0.08 -0.04 2.97 2.98 2j68A1 LEU 28 H -0.01 0.81 -0.20 -0.55 8.37 8.42 2j68A1 LEU 28 HA -0.00 -0.05 0.37 -0.75 4.35 3.91 2j68A1 LEU 28 HB2 -0.01 0.22 0.17 -0.04 1.64 1.98 2j68A1 LEU 28 HB3 -0.00 -0.00 -0.00 -0.04 1.64 1.60 2j68A1 LEU 28 HG -0.01 0.11 -0.05 -0.04 1.64 1.65 2j68A1 LEU 28 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2j68A1 LEU 28 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2j68A1 ASN 29 H -0.00 0.61 -0.06 -0.55 8.53 8.53 2j68A1 ASN 29 HA 0.00 -0.01 0.49 -0.75 4.76 4.48 2j68A1 ASN 29 HB2 -0.00 0.09 0.22 -0.04 2.88 3.15 2j68A1 ASN 29 HB3 0.00 -0.09 0.06 -0.04 2.79 2.72 2j68A1 ASN 29 HD21 -0.00 -0.06 -0.11 -0.04 7.03 6.82 2j68A1 ASN 29 HD22 -0.00 -0.07 0.06 -0.04 7.74 7.69 2j68A1 LYS 30 H -0.00 0.65 0.05 -0.55 8.42 8.56 2j68A1 LYS 30 HA -0.00 -0.06 0.36 -0.75 4.32 3.87 2j68A1 LYS 30 HB2 -0.01 0.11 0.14 -0.04 1.87 2.08 2j68A1 LYS 30 HB3 -0.01 0.13 0.14 -0.04 1.79 2.01 2j68A1 LYS 30 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.37 2j68A1 LYS 30 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 2j68A1 LYS 30 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 2j68A1 LYS 30 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2j68A1 LYS 30 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2j68A1 LYS 30 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.95 2j68A1 LEU 31 H -0.00 0.85 -0.25 -0.55 8.37 8.42 2j68A1 LEU 31 HA -0.01 -0.03 0.41 -0.75 4.35 3.97 2j68A1 LEU 31 HB2 -0.01 0.04 0.07 -0.04 1.64 1.71 2j68A1 LEU 31 HB3 -0.00 0.18 0.18 -0.04 1.64 1.96 2j68A1 LEU 31 HG 0.00 -0.05 -0.14 -0.04 1.64 1.41 2j68A1 LEU 31 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.93 2j68A1 LEU 31 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2j68A1 ALA 32 H 0.00 0.68 -0.02 -0.55 8.40 8.52 2j68A1 ALA 32 HA 0.01 -0.07 0.44 -0.75 4.34 3.96 2j68A1 ALA 32 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2j68A1 GLU 33 H 0.00 0.96 0.02 -0.55 8.60 9.03 2j68A1 GLU 33 HA 0.00 -0.04 0.42 -0.75 4.29 3.92 2j68A1 GLU 33 HB2 -0.00 0.15 0.11 -0.04 2.09 2.30 2j68A1 GLU 33 HB3 -0.00 -0.07 0.00 -0.04 1.99 1.88 2j68A1 GLU 33 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 2j68A1 GLU 33 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 2j68A1 THR 34 H -0.00 0.61 -0.29 -0.55 8.28 8.05 2j68A1 THR 34 HA -0.01 -0.01 0.49 -0.75 4.39 4.10 2j68A1 THR 34 HB -0.01 0.16 0.17 -0.04 4.32 4.60 2j68A1 THR 34 HG23 -0.01 -0.04 -0.13 -0.04 1.22 1.00 2j68A1 ILE 35 H -0.01 0.63 0.04 -0.55 8.25 8.36 2j68A1 ILE 35 HA -0.02 0.03 0.41 -0.75 4.18 3.85 2j68A1 ILE 35 HB -0.00 0.09 0.09 -0.04 1.89 2.03 2j68A1 ILE 35 HG12 -0.01 0.25 0.11 -0.04 1.49 1.80 2j68A1 ILE 35 HG13 0.00 -0.04 -0.04 -0.04 1.21 1.09 2j68A1 ILE 35 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.81 2j68A1 ILE 35 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 2j68A1 ASN 36 H -0.00 0.54 -0.34 -0.55 8.53 8.18 2j68A1 ASN 36 HA -0.00 -0.04 0.43 -0.75 4.76 4.40 2j68A1 ASN 36 HB2 0.00 0.18 0.11 -0.04 2.88 3.13 2j68A1 ASN 36 HB3 -0.00 0.09 0.13 -0.04 2.79 2.97 2j68A1 ASN 36 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 2j68A1 ASN 36 HD22 0.00 0.05 -0.09 -0.04 7.74 7.66 2j68A1 LYS 37 H -0.00 0.73 0.05 -0.55 8.42 8.65 2j68A1 LYS 37 HA -0.00 -0.00 0.42 -0.75 4.32 3.99 2j68A1 LYS 37 HB2 -0.01 0.09 0.18 -0.04 1.87 2.10 2j68A1 LYS 37 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 2j68A1 LYS 37 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.41 2j68A1 LYS 37 HG3 -0.00 0.18 0.13 -0.04 1.46 1.73 2j68A1 LYS 37 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2j68A1 LYS 37 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.60 2j68A1 LYS 37 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2j68A1 LYS 37 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2j68A1 ALA 38 H -0.01 0.48 -0.22 -0.55 8.40 8.11 2j68A1 ALA 38 HA -0.01 0.02 0.35 -0.75 4.34 3.94 2j68A1 ALA 38 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 2j68A1 GLU 39 H -0.01 0.43 -0.33 -0.55 8.60 8.14 2j68A1 GLU 39 HA -0.01 -0.03 0.48 -0.75 4.29 3.97 2j68A1 GLU 39 HB2 -0.01 0.34 0.21 -0.04 2.09 2.58 2j68A1 GLU 39 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 2j68A1 GLU 39 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 2j68A1 GLU 39 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 2j68A1 LEU 40 H -0.00 0.54 -0.13 -0.55 8.37 8.23 2j68A1 LEU 40 HA -0.00 0.00 0.48 -0.75 4.35 4.08 2j68A1 LEU 40 HB2 -0.00 0.16 0.16 -0.04 1.64 1.91 2j68A1 LEU 40 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 2j68A1 LEU 40 HG -0.00 0.19 0.06 -0.04 1.64 1.85 2j68A1 LEU 40 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 2j68A1 LEU 40 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 2j68A1 ALA 41 H -0.00 0.48 -0.18 -0.55 8.40 8.15 2j68A1 ALA 41 HA -0.00 0.00 0.35 -0.75 4.34 3.94 2j68A1 ALA 41 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 2j68A1 GLY 42 H -0.01 0.19 -1.04 -0.55 8.43 7.02 2j68A1 GLY 42 HA2 -0.01 0.09 0.05 -0.51 4.01 3.63 2j68A1 GLY 42 HA3 -0.00 0.04 0.00 -0.51 4.01 3.54 2j68A1 ASP 43 H -0.00 0.28 -0.11 -0.55 8.40 8.02 2j68A1 ASP 43 HA 0.00 0.04 0.38 -0.75 4.63 4.30 2j68A1 ASP 43 HB2 0.00 0.06 0.10 -0.04 2.71 2.83 2j68A1 ASP 43 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 2j68A1 SER 44 H 0.00 0.17 -0.37 -0.55 8.46 7.72 2j68A1 SER 44 HA 0.00 0.09 0.54 -0.75 4.49 4.37 2j68A1 SER 44 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2j68A1 SER 44 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2j68A1 SER 45 H 0.00 0.39 -0.65 -0.55 8.46 7.66 2j68A1 SER 45 HA 0.00 0.10 0.82 -0.75 4.49 4.66 2j68A1 SER 45 HB2 -0.00 0.11 0.04 -0.04 3.95 4.06 2j68A1 SER 45 HB3 0.00 -0.22 0.16 -0.04 3.93 3.83 2j68A1 SER 46 H 0.00 0.07 0.06 -0.55 8.46 8.05 2j68A1 SER 46 HA 0.01 0.09 0.43 -0.75 4.49 4.26 2j68A1 SER 46 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2j68A1 SER 46 HB3 0.01 -0.12 0.08 -0.04 3.93 3.86 2j68A1 GLY 47 H 0.00 0.40 -0.94 -0.55 8.43 7.34 2j68A1 GLY 47 HA2 0.00 -0.06 0.06 -0.51 4.01 3.50 2j68A1 GLY 47 HA3 0.00 0.11 0.23 -0.51 4.01 3.85 2j68A1 LYS 48 H 0.00 0.05 -0.00 -0.55 8.42 7.91 2j68A1 LYS 48 HA -0.01 0.09 0.44 -0.75 4.32 4.09 2j68A1 LYS 48 HB2 0.00 0.05 0.03 -0.04 1.87 1.92 2j68A1 LYS 48 HB3 -0.00 -0.29 0.16 -0.04 1.79 1.62 2j68A1 LYS 48 HG2 -0.00 0.20 0.12 -0.04 1.46 1.74 2j68A1 LYS 48 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2j68A1 LYS 48 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2j68A1 LYS 48 HD3 0.00 -0.11 0.04 -0.04 1.68 1.57 2j68A1 LYS 48 HE2 0.00 0.12 0.05 -0.04 2.99 3.12 2j68A1 LYS 48 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2j68A1 LEU 49 H -0.02 0.02 0.17 -0.55 8.37 8.00 2j68A1 LEU 49 HA -0.02 0.33 0.71 -0.75 4.35 4.61 2j68A1 LEU 49 HB2 -0.06 -0.13 0.03 -0.04 1.64 1.43 2j68A1 LEU 49 HB3 -0.10 0.04 0.01 -0.04 1.64 1.55 2j68A1 LEU 49 HG -0.04 0.02 -0.09 -0.04 1.64 1.49 2j68A1 LEU 49 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 2j68A1 LEU 49 HD23 -0.03 0.05 -0.11 -0.04 0.89 0.75 2j68A1 SER 50 H -0.01 -0.08 -0.02 -0.55 8.46 7.81 2j68A1 SER 50 HA 0.02 -0.06 0.31 -0.75 4.49 4.01 2j68A1 SER 50 HB2 0.04 0.03 -0.24 -0.04 3.95 3.74 2j68A1 SER 50 HB3 0.06 0.35 0.24 -0.04 3.93 4.54 2j68A1 LEU 51 H -0.01 0.09 0.01 -0.55 8.37 7.92 2j68A1 LEU 51 HA 0.06 0.26 0.77 -0.75 4.35 4.69 2j68A1 LEU 51 HB2 -0.03 0.03 0.04 -0.04 1.64 1.63 2j68A1 LEU 51 HB3 -0.02 -0.02 0.15 -0.04 1.64 1.71 2j68A1 LEU 51 HG -0.14 -0.07 -0.38 -0.04 1.64 1.02 2j68A1 LEU 51 HD13 -0.09 0.03 -0.02 -0.04 0.93 0.81 2j68A1 LEU 51 HD23 -0.50 0.06 -0.19 -0.04 0.89 0.22 2j68A1 GLU 52 H 0.03 0.17 -0.24 -0.55 8.60 8.02 2j68A1 GLU 52 HA 0.02 0.10 0.37 -0.75 4.29 4.02 2j68A1 GLU 52 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2j68A1 GLU 52 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2j68A1 GLU 52 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 2j68A1 GLU 52 HG3 0.01 -0.00 -0.14 -0.04 2.34 2.16 2j68A1 ARG 53 H 0.05 0.18 -0.19 -0.55 8.46 7.94 2j68A1 ARG 53 HA -0.01 0.08 0.40 -0.75 4.34 4.06 2j68A1 ARG 53 HB2 -0.00 0.05 0.05 -0.04 1.90 1.96 2j68A1 ARG 53 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 2j68A1 ARG 53 HG2 -0.06 0.04 -0.07 -0.04 1.67 1.53 2j68A1 ARG 53 HG3 -0.05 -0.02 -0.17 -0.04 1.67 1.40 2j68A1 ARG 53 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.11 2j68A1 ARG 53 HD3 -0.16 0.01 -0.04 -0.04 3.22 2.99 2j68A1 ASP 54 H 0.08 0.15 -0.33 -0.55 8.40 7.75 2j68A1 ASP 54 HA 0.07 0.06 0.42 -0.75 4.63 4.42 2j68A1 ASP 54 HB2 0.08 0.13 0.08 -0.04 2.71 2.95 2j68A1 ASP 54 HB3 0.08 0.01 0.03 -0.04 2.70 2.78 2j68A1 ILE 55 H 0.03 0.37 -0.11 -0.55 8.25 8.00 2j68A1 ILE 55 HA 0.02 0.06 0.39 -0.75 4.18 3.89 2j68A1 ILE 55 HB 0.01 0.03 0.16 -0.04 1.89 2.05 2j68A1 ILE 55 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2j68A1 ILE 55 HG13 0.02 0.29 0.01 -0.04 1.21 1.48 2j68A1 ILE 55 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2j68A1 ILE 55 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.66 2j68A1 GLU 56 H 0.02 0.55 -0.11 -0.55 8.60 8.51 2j68A1 GLU 56 HA 0.01 0.01 0.33 -0.75 4.29 3.89 2j68A1 GLU 56 HB2 -0.00 0.03 0.19 -0.04 2.09 2.26 2j68A1 GLU 56 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 2j68A1 GLU 56 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2j68A1 GLU 56 HG3 0.00 0.32 0.11 -0.04 2.34 2.73 2j68A1 ASP 57 H 0.02 0.56 -0.00 -0.55 8.40 8.43 2j68A1 ASP 57 HA 0.08 -0.06 0.34 -0.75 4.63 4.24 2j68A1 ASP 57 HB2 0.09 0.08 0.17 -0.04 2.71 3.00 2j68A1 ASP 57 HB3 0.19 -0.02 -0.03 -0.04 2.70 2.80 2j68A1 ILE 58 H 0.05 0.78 -0.18 -0.55 8.25 8.35 2j68A1 ILE 58 HA 0.04 -0.02 0.43 -0.75 4.18 3.87 2j68A1 ILE 58 HB 0.03 0.19 0.16 -0.04 1.89 2.23 2j68A1 ILE 58 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.42 2j68A1 ILE 58 HG13 0.04 -0.02 0.02 -0.04 1.21 1.21 2j68A1 ILE 58 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.72 2j68A1 ILE 58 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2j68A1 THR 59 H 0.03 0.69 -0.05 -0.55 8.28 8.39 2j68A1 THR 59 HA 0.02 -0.00 0.50 -0.75 4.39 4.15 2j68A1 THR 59 HB 0.02 0.17 0.24 -0.04 4.32 4.71 2j68A1 THR 59 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 2j68A1 ILE 60 H 0.04 0.55 -0.00 -0.55 8.25 8.29 2j68A1 ILE 60 HA 0.03 0.01 0.42 -0.75 4.18 3.89 2j68A1 ILE 60 HB 0.07 0.08 0.14 -0.04 1.89 2.14 2j68A1 ILE 60 HG12 0.04 -0.04 -0.03 -0.04 1.49 1.42 2j68A1 ILE 60 HG13 0.04 -0.00 0.01 -0.04 1.21 1.21 2j68A1 ILE 60 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 2j68A1 ILE 60 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.77 2j68A1 ALA 61 H 0.05 0.60 -0.07 -0.55 8.40 8.43 2j68A1 ALA 61 HA 0.02 0.00 0.34 -0.75 4.34 3.94 2j68A1 ALA 61 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 2j68A1 SER 62 H 0.01 0.41 -0.36 -0.55 8.46 7.98 2j68A1 SER 62 HA -0.00 0.03 0.53 -0.75 4.49 4.30 2j68A1 SER 62 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2j68A1 SER 62 HB3 0.01 0.05 0.18 -0.04 3.93 4.13 2j68A1 LYS 63 H 0.01 0.57 0.09 -0.55 8.42 8.54 2j68A1 LYS 63 HA 0.01 -0.04 0.40 -0.75 4.32 3.93 2j68A1 LYS 63 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 2j68A1 LYS 63 HB3 0.02 -0.06 0.06 -0.04 1.79 1.76 2j68A1 LYS 63 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2j68A1 LYS 63 HG3 0.01 0.17 0.13 -0.04 1.46 1.73 2j68A1 LYS 63 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2j68A1 LYS 63 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 2j68A1 LYS 63 HE2 0.02 0.01 -0.33 -0.04 2.99 2.66 2j68A1 LYS 63 HE3 0.03 0.05 0.03 -0.04 2.99 3.05 2j68A1 ASN 64 H 0.01 0.64 -0.37 -0.55 8.53 8.26 2j68A1 ASN 64 HA 0.02 -0.02 0.43 -0.75 4.76 4.43 2j68A1 ASN 64 HB2 -0.00 0.16 0.10 -0.04 2.88 3.09 2j68A1 ASN 64 HB3 -0.01 -0.04 -0.06 -0.04 2.79 2.64 2j68A1 ASN 64 HD21 0.05 -0.08 -0.02 -0.04 7.03 6.94 2j68A1 ASN 64 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 2j68A1 LEU 65 H -0.01 0.44 -0.10 -0.55 8.37 8.16 2j68A1 LEU 65 HA -0.03 -0.00 0.38 -0.75 4.35 3.95 2j68A1 LEU 65 HB2 -0.01 0.11 0.30 -0.04 1.64 2.00 2j68A1 LEU 65 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.57 2j68A1 LEU 65 HG -0.03 0.00 0.05 -0.04 1.64 1.62 2j68A1 LEU 65 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2j68A1 LEU 65 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.87 2j68A1 GLN 66 H -0.00 0.32 -0.27 -0.55 8.47 7.97 2j68A1 GLN 66 HA -0.01 0.09 0.59 -0.75 4.36 4.28 2j68A1 GLN 66 HB2 0.01 0.05 0.14 -0.04 2.15 2.30 2j68A1 GLN 66 HB3 0.00 -0.04 0.05 -0.04 2.02 1.98 2j68A1 GLN 66 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.34 2j68A1 GLN 66 HG3 -0.00 0.11 0.01 -0.04 2.39 2.47 2j68A1 GLN 66 HE21 0.00 -0.07 -0.06 -0.04 6.97 6.80 2j68A1 GLN 66 HE22 0.00 0.05 -0.18 -0.04 7.69 7.53 2j68A1 GLN 67 H 0.01 0.34 -0.05 -0.55 8.47 8.23 2j68A1 GLN 67 HA 0.02 0.02 0.41 -0.75 4.36 4.06 2j68A1 GLN 67 HB2 0.03 0.09 0.10 -0.04 2.15 2.33 2j68A1 GLN 67 HB3 0.04 -0.08 0.16 -0.04 2.02 2.09 2j68A1 GLN 67 HG2 0.03 -0.07 0.04 -0.04 2.40 2.36 2j68A1 GLN 67 HG3 0.02 0.03 0.11 -0.04 2.39 2.51 2j68A1 GLN 67 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.87 2j68A1 GLN 67 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 2j68A1 GLY 68 H -0.01 0.11 -1.29 -0.55 8.43 6.71 2j68A1 GLY 68 HA2 -0.02 -0.05 0.39 -0.51 4.01 3.82 2j68A1 GLY 68 HA3 -0.04 0.04 0.22 -0.51 4.01 3.72 2j68A1 VAL 69 H -0.04 0.21 0.21 -0.55 8.24 8.06 2j68A1 VAL 69 HA 0.05 0.14 0.45 -0.75 4.13 4.02 2j68A1 VAL 69 HB 0.06 0.22 -0.32 -0.04 2.12 2.05 2j68A1 VAL 69 HG13 0.12 -0.03 -0.24 -0.04 0.97 0.77 2j68A1 VAL 69 HG23 0.11 -0.04 -0.29 -0.04 0.95 0.69 2j68A1 PHE 70 H 0.33 0.70 0.22 -0.55 8.34 9.04 2j68A1 PHE 70 HA -0.28 0.10 0.88 -0.75 4.62 4.56 2j68A1 PHE 70 HB2 -0.03 0.06 0.30 -0.04 3.15 3.44 2j68A1 PHE 70 HB3 -0.02 -0.06 0.04 -0.04 3.06 2.98 2j68A1 PHE 70 HD2 -0.16 0.16 0.12 -0.04 7.28 7.36 2j68A1 PHE 70 HE2 -0.13 0.13 0.03 -0.04 7.38 7.37 2j68A1 PHE 70 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 2j68A1 ARG 71 H 0.80 0.14 0.27 -0.55 8.46 9.12 2j68A1 ARG 71 HA 0.20 0.21 0.97 -0.75 4.34 4.97 2j68A1 ARG 71 HB2 0.23 0.07 0.04 -0.04 1.90 2.20 2j68A1 ARG 71 HB3 0.21 -0.08 0.30 -0.04 1.80 2.19 2j68A1 ARG 71 HG2 0.09 -0.07 -0.26 -0.04 1.67 1.40 2j68A1 ARG 71 HG3 0.09 -0.03 -0.08 -0.04 1.67 1.62 2j68A1 ARG 71 HD2 0.13 0.33 0.02 -0.04 3.22 3.66 2j68A1 ARG 71 HD3 0.17 -0.10 -0.10 -0.04 3.22 3.14 2j68A1 LEU 72 H 0.12 0.62 0.36 -0.55 8.37 8.93 2j68A1 LEU 72 HA 0.16 0.27 1.02 -0.75 4.35 5.06 2j68A1 LEU 72 HB2 0.10 0.00 0.20 -0.04 1.64 1.91 2j68A1 LEU 72 HB3 0.12 -0.05 -0.06 -0.04 1.64 1.62 2j68A1 LEU 72 HG 0.19 0.04 -0.29 -0.04 1.64 1.55 2j68A1 LEU 72 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.89 2j68A1 LEU 72 HD23 0.22 0.02 -0.12 -0.04 0.89 0.97 2j68A1 LEU 73 H 0.08 0.65 0.34 -0.55 8.37 8.89 2j68A1 LEU 73 HA -0.03 0.15 0.90 -0.75 4.35 4.61 2j68A1 LEU 73 HB2 0.02 0.04 -0.07 -0.04 1.64 1.59 2j68A1 LEU 73 HB3 0.04 0.01 0.17 -0.04 1.64 1.82 2j68A1 LEU 73 HG 0.00 -0.07 -0.27 -0.04 1.64 1.25 2j68A1 LEU 73 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.75 2j68A1 LEU 73 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 2j68A1 VAL 74 H -0.02 0.88 0.40 -0.55 8.24 8.95 2j68A1 VAL 74 HA -0.00 0.25 1.09 -0.75 4.13 4.71 2j68A1 VAL 74 HB 0.02 -0.04 0.24 -0.04 2.12 2.31 2j68A1 VAL 74 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 2j68A1 VAL 74 HG23 0.11 -0.00 -0.09 -0.04 0.95 0.93 2j68A1 LEU 75 H -0.11 0.45 0.27 -0.55 8.37 8.43 2j68A1 LEU 75 HA -0.21 0.16 0.80 -0.75 4.35 4.35 2j68A1 LEU 75 HB2 -0.34 -0.05 -0.03 -0.04 1.64 1.18 2j68A1 LEU 75 HB3 -0.54 -0.06 -0.00 -0.04 1.64 1.00 2j68A1 LEU 75 HG -0.02 0.06 -0.19 -0.04 1.64 1.45 2j68A1 LEU 75 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 2j68A1 LEU 75 HD23 -0.07 0.01 -0.21 -0.04 0.89 0.58 2j68A1 GLY 76 H -0.40 0.21 0.05 -0.55 8.43 7.74 2j68A1 GLY 76 HA2 -0.61 0.08 0.38 -0.51 4.01 3.35 2j68A1 GLY 76 HA3 -0.29 0.03 0.50 -0.51 4.01 3.74 2j68A1 ASP 77 H -0.20 0.17 0.09 -0.55 8.40 7.91 2j68A1 ASP 77 HA -0.09 0.01 0.46 -0.75 4.63 4.25 2j68A1 ASP 77 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.74 2j68A1 ASP 77 HB3 -0.02 0.15 0.02 -0.04 2.70 2.81 2j68A1 MET 78 H -0.01 0.07 0.14 -0.55 8.47 8.13 2j68A1 MET 78 HA -0.01 0.14 0.52 -0.75 4.52 4.42 2j68A1 MET 78 HB2 0.01 -0.00 0.10 -0.04 2.15 2.21 2j68A1 MET 78 HB3 0.01 0.05 0.03 -0.04 2.03 2.08 2j68A1 MET 78 HG2 0.01 -0.11 0.12 -0.04 2.63 2.61 2j68A1 MET 78 HG3 0.01 0.06 0.04 -0.04 2.56 2.63 2j68A1 MET 78 HE3 0.00 -0.02 0.09 -0.04 2.10 2.14 2j68A1 LYS 79 H 0.00 0.18 0.17 -0.55 8.42 8.23 2j68A1 LYS 79 HA 0.01 -0.04 0.34 -0.75 4.32 3.88 2j68A1 LYS 79 HB2 0.01 0.12 -0.22 -0.04 1.87 1.74 2j68A1 LYS 79 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 2j68A1 LYS 79 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 2j68A1 LYS 79 HG3 0.02 0.04 -0.01 -0.04 1.46 1.46 2j68A1 LYS 79 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 2j68A1 LYS 79 HD3 0.02 -0.05 0.07 -0.04 1.68 1.69 2j68A1 LYS 79 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2j68A1 LYS 79 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 2j68A1 ARG 80 H -0.01 0.02 -0.10 -0.55 8.46 7.82 2j68A1 ARG 80 HA 0.02 0.27 0.80 -0.75 4.34 4.67 2j68A1 ARG 80 HB2 -0.05 -0.05 -0.14 -0.04 1.90 1.62 2j68A1 ARG 80 HB3 -0.02 -0.01 -0.30 -0.04 1.80 1.43 2j68A1 ARG 80 HG2 -0.04 0.03 -0.48 -0.04 1.67 1.14 2j68A1 ARG 80 HG3 -0.03 -0.02 -0.07 -0.04 1.67 1.51 2j68A1 ARG 80 HD2 0.03 -0.09 -0.09 -0.04 3.22 3.03 2j68A1 ARG 80 HD3 0.01 0.28 -0.57 -0.04 3.22 2.90 2j68A1 GLY 81 H 0.01 -0.05 0.07 -0.55 8.43 7.92 2j68A1 GLY 81 HA2 0.06 0.04 0.22 -0.51 4.01 3.81 2j68A1 GLY 81 HA3 0.06 0.23 0.82 -0.51 4.01 4.61 2j68A1 LYS 82 H 0.00 0.07 0.02 -0.55 8.42 7.96 2j68A1 LYS 82 HA 0.09 0.09 0.27 -0.75 4.32 4.02 2j68A1 LYS 82 HB2 -0.04 0.00 0.05 -0.04 1.87 1.84 2j68A1 LYS 82 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 2j68A1 LYS 82 HG2 0.06 -0.04 -0.10 -0.04 1.46 1.34 2j68A1 LYS 82 HG3 -0.04 0.04 -0.12 -0.04 1.46 1.30 2j68A1 LYS 82 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.48 2j68A1 LYS 82 HD3 -0.04 0.20 -0.07 -0.04 1.68 1.72 2j68A1 LYS 82 HE2 -0.11 0.33 0.01 -0.04 2.99 3.18 2j68A1 LYS 82 HE3 -0.16 -0.15 -0.45 -0.04 2.99 2.20 2j68A1 SER 83 H 0.06 0.01 -0.35 -0.55 8.46 7.63 2j68A1 SER 83 HA 0.06 0.13 0.30 -0.75 4.49 4.23 2j68A1 SER 83 HB2 0.04 0.07 -0.09 -0.04 3.95 3.93 2j68A1 SER 83 HB3 0.05 -0.15 -0.09 -0.04 3.93 3.70 2j68A1 THR 84 H 0.07 0.02 -0.15 -0.55 8.28 7.67 2j68A1 THR 84 HA 0.04 0.12 0.32 -0.75 4.39 4.11 2j68A1 THR 84 HB 0.09 -0.04 0.07 -0.04 4.32 4.41 2j68A1 THR 84 HG23 0.06 -0.02 -0.25 -0.04 1.22 0.97 2j68A1 PHE 85 H 0.24 0.97 -0.24 -0.55 8.34 8.76 2j68A1 PHE 85 HA 0.19 -0.12 0.34 -0.75 4.62 4.28 2j68A1 PHE 85 HB2 0.05 -0.13 -0.10 -0.04 3.15 2.93 2j68A1 PHE 85 HB3 0.02 0.17 0.04 -0.04 3.06 3.25 2j68A1 PHE 85 HD2 0.06 -0.02 -0.06 -0.04 7.28 7.22 2j68A1 PHE 85 HE2 -0.28 0.01 -0.11 -0.04 7.38 6.96 2j68A1 PHE 85 HZ -0.10 0.05 -0.12 -0.04 7.32 7.11 2j68A1 LEU 86 H 0.12 0.67 -0.05 -0.55 8.37 8.57 2j68A1 LEU 86 HA -0.33 -0.01 0.37 -0.75 4.35 3.63 2j68A1 LEU 86 HB2 0.01 0.11 0.18 -0.04 1.64 1.90 2j68A1 LEU 86 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.49 2j68A1 LEU 86 HG 0.17 0.05 0.08 -0.04 1.64 1.90 2j68A1 LEU 86 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2j68A1 LEU 86 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2j68A1 ASN 87 H -0.02 0.51 -0.14 -0.55 8.53 8.32 2j68A1 ASN 87 HA -0.08 -0.06 0.35 -0.75 4.76 4.21 2j68A1 ASN 87 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 2j68A1 ASN 87 HB3 -0.05 0.35 0.23 -0.04 2.79 3.28 2j68A1 ASN 87 HD21 0.02 0.10 -0.30 -0.04 7.03 6.80 2j68A1 ASN 87 HD22 0.01 -0.16 -0.20 -0.04 7.74 7.35 2j68A1 ALA 88 H -0.06 0.51 -0.21 -0.55 8.40 8.10 2j68A1 ALA 88 HA -0.16 0.02 0.30 -0.75 4.34 3.75 2j68A1 ALA 88 HB3 -0.27 -0.01 0.10 -0.04 1.41 1.19 2j68A1 LEU 89 H -0.17 0.56 -0.09 -0.55 8.37 8.12 2j68A1 LEU 89 HA 0.06 -0.08 0.34 -0.75 4.35 3.92 2j68A1 LEU 89 HB2 -0.49 0.04 0.11 -0.04 1.64 1.26 2j68A1 LEU 89 HB3 -0.17 0.03 0.12 -0.04 1.64 1.58 2j68A1 LEU 89 HG -0.18 -0.08 -0.05 -0.04 1.64 1.29 2j68A1 LEU 89 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.72 2j68A1 LEU 89 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2j68A1 ILE 90 H -0.09 0.64 -0.02 -0.55 8.25 8.22 2j68A1 ILE 90 HA -0.02 0.08 0.59 -0.75 4.18 4.07 2j68A1 ILE 90 HB -0.04 -0.10 0.13 -0.04 1.89 1.83 2j68A1 ILE 90 HG12 -0.09 0.23 -0.07 -0.04 1.49 1.51 2j68A1 ILE 90 HG13 -0.10 -0.02 -0.17 -0.04 1.21 0.88 2j68A1 ILE 90 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.81 2j68A1 ILE 90 HD13 -0.14 -0.04 -0.09 -0.04 0.88 0.57 2j68A1 GLY 91 H -0.07 0.39 -0.82 -0.55 8.43 7.38 2j68A1 GLY 91 HA2 -0.07 0.02 0.30 -0.51 4.01 3.75 2j68A1 GLY 91 HA3 -0.04 -0.06 0.33 -0.51 4.01 3.73 2j68A1 GLU 92 H -0.08 0.48 -0.08 -0.55 8.60 8.37 2j68A1 GLU 92 HA -0.05 0.18 0.71 -0.75 4.29 4.38 2j68A1 GLU 92 HB2 -0.15 -0.11 -0.07 -0.04 2.09 1.72 2j68A1 GLU 92 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 2j68A1 GLU 92 HG2 -0.05 0.29 -0.39 -0.04 2.34 2.15 2j68A1 GLU 92 HG3 -0.07 -0.08 -0.07 -0.04 2.34 2.08 2j68A1 ASN 93 H -0.05 0.22 -0.02 -0.55 8.53 8.14 2j68A1 ASN 93 HA -0.04 0.12 0.73 -0.75 4.76 4.81 2j68A1 ASN 93 HB2 -0.02 0.02 -0.03 -0.04 2.88 2.81 2j68A1 ASN 93 HB3 -0.02 0.02 0.14 -0.04 2.79 2.90 2j68A1 ASN 93 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 2j68A1 ASN 93 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 2j68A1 LEU 94 H -0.11 0.18 -0.56 -0.55 8.37 7.33 2j68A1 LEU 94 HA -0.19 0.10 0.41 -0.75 4.35 3.92 2j68A1 LEU 94 HB2 -0.33 -0.00 -0.07 -0.04 1.64 1.20 2j68A1 LEU 94 HB3 -0.18 -0.11 0.04 -0.04 1.64 1.35 2j68A1 LEU 94 HG -0.61 0.00 -0.10 -0.04 1.64 0.89 2j68A1 LEU 94 HD13 -0.69 0.01 -0.11 -0.04 0.93 0.09 2j68A1 LEU 94 HD23 -0.12 0.00 -0.32 -0.04 0.89 0.41 2j68A1 LEU 95 H -0.03 0.02 -0.03 -0.55 8.37 7.78 2j68A1 LEU 95 HA 0.18 0.14 0.37 -0.75 4.35 4.29 2j68A1 LEU 95 HB2 0.03 -0.06 -0.00 -0.04 1.64 1.57 2j68A1 LEU 95 HB3 0.07 0.06 -0.10 -0.04 1.64 1.63 2j68A1 LEU 95 HG 0.11 0.08 -0.02 -0.04 1.64 1.77 2j68A1 LEU 95 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 2j68A1 LEU 95 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2j68A1 PRO 96 HA 0.07 0.03 0.48 -0.51 4.44 4.51 2j68A1 PRO 96 HB2 0.06 -0.02 0.07 -0.04 2.28 2.34 2j68A1 PRO 96 HB3 0.11 0.07 0.11 -0.04 2.02 2.27 2j68A1 PRO 96 HG2 0.06 0.01 0.36 -0.04 2.03 2.41 2j68A1 PRO 96 HG3 0.05 0.14 0.16 -0.04 2.03 2.33 2j68A1 PRO 96 HD2 0.14 0.04 0.19 -0.04 3.68 4.01 2j68A1 PRO 96 HD3 0.26 0.19 0.20 -0.04 3.65 4.27 2j68A1 SER 97 H 0.04 0.23 0.07 -0.55 8.46 8.25 2j68A1 SER 97 HA 0.04 0.08 0.35 -0.75 4.49 4.20 2j68A1 SER 97 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 2j68A1 SER 97 HB3 0.03 -0.05 0.03 -0.04 3.93 3.90 2j68A1 THR 103 HA -0.04 0.09 0.21 -0.75 4.39 3.91 2j68A1 THR 103 HB 0.03 -0.07 0.14 -0.04 4.32 4.37 2j68A1 THR 103 HG23 0.05 0.00 -0.05 -0.04 1.22 1.18 2j68A1 ALA 104 H -0.01 0.30 -0.09 -0.55 8.40 8.05 2j68A1 ALA 104 HA 0.06 0.15 0.74 -0.75 4.34 4.54 2j68A1 ALA 104 HB3 0.16 -0.03 -0.01 -0.04 1.41 1.49 2j68A1 VAL 105 H 0.03 0.37 -0.51 -0.55 8.24 7.57 2j68A1 VAL 105 HA 0.05 -0.05 0.35 -0.75 4.13 3.73 2j68A1 VAL 105 HB -0.05 0.22 -0.23 -0.04 2.12 2.03 2j68A1 VAL 105 HG13 -0.10 -0.00 -0.30 -0.04 0.97 0.54 2j68A1 VAL 105 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 2j68A1 LEU 106 H 0.04 0.10 0.06 -0.55 8.37 8.02 2j68A1 LEU 106 HA -0.01 0.13 0.43 -0.75 4.35 4.14 2j68A1 LEU 106 HB2 0.06 -0.01 0.15 -0.04 1.64 1.80 2j68A1 LEU 106 HB3 0.10 -0.00 0.16 -0.04 1.64 1.86 2j68A1 LEU 106 HG -0.18 0.00 -0.17 -0.04 1.64 1.25 2j68A1 LEU 106 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.74 2j68A1 LEU 106 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2j68A1 THR 107 H -0.04 0.35 0.30 -0.55 8.28 8.35 2j68A1 THR 107 HA 0.01 0.30 1.10 -0.75 4.39 5.05 2j68A1 THR 107 HB 0.05 -0.02 -0.05 -0.04 4.32 4.26 2j68A1 THR 107 HG23 0.13 0.14 -0.11 -0.04 1.22 1.34 2j68A1 VAL 108 H -0.04 0.74 0.39 -0.55 8.24 8.78 2j68A1 VAL 108 HA -0.13 0.23 1.00 -0.75 4.13 4.47 2j68A1 VAL 108 HB -0.08 -0.09 0.18 -0.04 2.12 2.09 2j68A1 VAL 108 HG13 -0.08 0.00 -0.16 -0.04 0.97 0.70 2j68A1 VAL 108 HG23 -0.33 0.01 -0.12 -0.04 0.95 0.47 2j68A1 LEU 109 H -0.03 0.90 0.42 -0.55 8.37 9.10 2j68A1 LEU 109 HA 0.01 0.21 0.91 -0.75 4.35 4.72 2j68A1 LEU 109 HB2 0.00 -0.02 0.07 -0.04 1.64 1.64 2j68A1 LEU 109 HB3 0.00 -0.11 0.28 -0.04 1.64 1.77 2j68A1 LEU 109 HG -0.00 0.06 -0.09 -0.04 1.64 1.57 2j68A1 LEU 109 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 2j68A1 LEU 109 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.72 2j68A1 ARG 110 H 0.02 0.49 0.26 -0.55 8.46 8.68 2j68A1 ARG 110 HA 0.07 0.23 1.08 -0.75 4.34 4.96 2j68A1 ARG 110 HB2 0.07 0.06 0.11 -0.04 1.90 2.11 2j68A1 ARG 110 HB3 0.04 -0.03 -0.12 -0.04 1.80 1.66 2j68A1 ARG 110 HG2 0.02 -0.07 -0.13 -0.04 1.67 1.45 2j68A1 ARG 110 HG3 0.03 0.05 -0.18 -0.04 1.67 1.53 2j68A1 ARG 110 HD2 0.04 -0.06 -0.08 -0.04 3.22 3.07 2j68A1 ARG 110 HD3 0.05 0.08 -0.05 -0.04 3.22 3.26 2j68A1 TYR 111 H 0.18 0.22 0.19 -0.55 8.29 8.33 2j68A1 TYR 111 HA 0.04 0.11 0.58 -0.75 4.56 4.53 2j68A1 TYR 111 HB2 0.01 -0.05 -0.34 -0.04 3.06 2.65 2j68A1 TYR 111 HB3 0.02 0.07 0.01 -0.04 2.98 3.03 2j68A1 TYR 111 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.98 2j68A1 TYR 111 HE2 -0.00 -0.06 -0.15 -0.04 6.85 6.60 2j68A1 GLY 112 H -1.04 0.42 0.17 -0.55 8.43 7.43 2j68A1 GLY 112 HA2 -0.24 0.14 0.52 -0.51 4.01 3.92 2j68A1 GLY 112 HA3 -0.22 -0.00 0.21 -0.51 4.01 3.49 2j68A1 PRO 113 HA -0.16 0.09 0.49 -0.51 4.44 4.35 2j68A1 PRO 113 HB2 -0.06 -0.02 0.08 -0.04 2.28 2.24 2j68A1 PRO 113 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2j68A1 PRO 113 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2j68A1 PRO 113 HG3 0.03 0.07 0.01 -0.04 2.03 2.10 2j68A1 PRO 113 HD2 -0.08 0.07 0.19 -0.04 3.68 3.83 2j68A1 PRO 113 HD3 -0.08 0.18 0.17 -0.04 3.65 3.88 2j68A1 GLU 114 H -0.11 0.13 -0.01 -0.55 8.60 8.07 2j68A1 GLU 114 HA -0.13 0.20 0.86 -0.75 4.29 4.46 2j68A1 GLU 114 HB2 -0.06 -0.02 -0.06 -0.04 2.09 1.92 2j68A1 GLU 114 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.89 2j68A1 GLU 114 HG2 -0.06 0.06 -0.13 -0.04 2.34 2.18 2j68A1 GLU 114 HG3 -0.05 -0.05 -0.07 -0.04 2.34 2.13 2j68A1 LYS 115 H -0.15 0.12 0.11 -0.55 8.42 7.95 2j68A1 LYS 115 HA -0.11 0.32 0.54 -0.75 4.32 4.31 2j68A1 LYS 115 HB2 -0.07 -0.08 0.25 -0.04 1.87 1.92 2j68A1 LYS 115 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.82 2j68A1 LYS 115 HG2 -0.78 0.05 0.09 -0.04 1.46 0.78 2j68A1 LYS 115 HG3 -0.36 -0.01 0.13 -0.04 1.46 1.18 2j68A1 LYS 115 HD2 -0.14 -0.04 0.07 -0.04 1.69 1.53 2j68A1 LYS 115 HD3 -0.13 -0.01 0.03 -0.04 1.68 1.53 2j68A1 LYS 115 HE2 -1.00 0.03 0.03 -0.04 2.99 2.02 2j68A1 LYS 115 HE3 -0.36 0.02 0.06 -0.04 2.99 2.67 2j68A1 LYS 116 H -0.01 0.48 0.40 -0.55 8.42 8.73 2j68A1 LYS 116 HA 0.01 0.12 0.92 -0.75 4.32 4.62 2j68A1 LYS 116 HB2 -0.02 0.01 -0.15 -0.04 1.87 1.67 2j68A1 LYS 116 HB3 -0.02 0.00 0.07 -0.04 1.79 1.80 2j68A1 LYS 116 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.33 2j68A1 LYS 116 HG3 -0.00 0.05 0.12 -0.04 1.46 1.59 2j68A1 LYS 116 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2j68A1 LYS 116 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2j68A1 LYS 116 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2j68A1 LYS 116 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2j68A1 VAL 117 H -0.03 0.25 0.10 -0.55 8.24 8.00 2j68A1 VAL 117 HA -0.13 0.37 0.85 -0.75 4.13 4.47 2j68A1 VAL 117 HB -0.17 -0.19 -0.20 -0.04 2.12 1.53 2j68A1 VAL 117 HG13 -1.13 0.03 -0.24 -0.04 0.97 -0.42 2j68A1 VAL 117 HG23 -0.00 -0.03 -0.32 -0.04 0.95 0.56 2j68A1 THR 118 H -0.05 0.23 0.16 -0.55 8.28 8.06 2j68A1 THR 118 HA -0.06 0.05 0.76 -0.75 4.39 4.39 2j68A1 THR 118 HB -0.06 0.18 -0.03 -0.04 4.32 4.38 2j68A1 THR 118 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 2j68A1 ILE 119 H -0.13 0.16 -0.11 -0.55 8.25 7.62 2j68A1 ILE 119 HA -0.13 0.17 1.17 -0.75 4.18 4.64 2j68A1 ILE 119 HB -0.32 0.05 -0.08 -0.04 1.89 1.49 2j68A1 ILE 119 HG12 -1.16 -0.11 -0.17 -0.04 1.49 0.02 2j68A1 ILE 119 HG13 -0.84 0.14 -0.46 -0.04 1.21 -0.00 2j68A1 ILE 119 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.63 2j68A1 ILE 119 HD13 -0.50 -0.00 -0.17 -0.04 0.88 0.16 2j68A1 HIS 120 H -0.16 0.45 0.27 -0.55 8.41 8.42 2j68A1 HIS 120 HA -0.31 0.04 0.75 -0.75 4.63 4.35 2j68A1 HIS 120 HB2 -1.18 -0.00 0.14 -0.04 3.26 2.18 2j68A1 HIS 120 HB3 -0.39 0.10 0.04 -0.04 3.20 2.92 2j68A1 HIS 120 HD2 -0.03 0.04 -0.01 -0.04 6.97 6.92 2j68A1 HIS 120 HE1 0.02 -0.02 -0.13 -0.04 7.75 7.58 2j68A1 PHE 121 H 0.03 0.20 0.15 -0.55 8.34 8.15 2j68A1 PHE 121 HA -0.04 0.03 0.85 -0.75 4.62 4.71 2j68A1 PHE 121 HB2 -0.02 0.25 -0.02 -0.04 3.15 3.31 2j68A1 PHE 121 HB3 0.01 -0.17 0.24 -0.04 3.06 3.09 2j68A1 PHE 121 HD2 0.00 0.23 -0.21 -0.04 7.28 7.26 2j68A1 PHE 121 HE2 0.08 -0.05 -0.04 -0.04 7.38 7.32 2j68A1 PHE 121 HZ 0.10 -0.02 -0.04 -0.04 7.32 7.32 2j68A1 ASN 122 H 0.22 0.11 0.19 -0.55 8.53 8.51 2j68A1 ASN 122 HA 0.08 0.23 0.76 -0.75 4.76 5.08 2j68A1 ASN 122 HB2 0.07 0.01 0.01 -0.04 2.88 2.92 2j68A1 ASN 122 HB3 0.07 0.02 -0.29 -0.04 2.79 2.55 2j68A1 ASN 122 HD21 0.13 0.69 0.03 -0.04 7.03 7.84 2j68A1 ASN 122 HD22 0.14 -0.13 -0.77 -0.04 7.74 6.94 2j68A1 ASP 123 H 0.13 0.04 0.20 -0.55 8.40 8.22 2j68A1 ASP 123 HA 0.04 0.16 0.53 -0.75 4.63 4.61 2j68A1 ASP 123 HB2 0.02 0.03 0.17 -0.04 2.71 2.88 2j68A1 ASP 123 HB3 0.07 0.01 0.18 -0.04 2.70 2.91 2j68A1 GLY 124 H 0.06 0.04 -0.76 -0.55 8.43 7.23 2j68A1 GLY 124 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 2j68A1 GLY 124 HA3 0.00 0.18 0.82 -0.51 4.01 4.50 2j68A1 LYS 125 H -0.08 0.08 -0.21 -0.55 8.42 7.66 2j68A1 LYS 125 HA -0.07 -0.01 0.30 -0.75 4.32 3.78 2j68A1 LYS 125 HB2 -0.56 -0.05 -0.03 -0.04 1.87 1.18 2j68A1 LYS 125 HB3 -0.36 0.09 0.03 -0.04 1.79 1.50 2j68A1 LYS 125 HG2 -0.26 0.04 0.04 -0.04 1.46 1.23 2j68A1 LYS 125 HG3 -0.24 -0.07 0.00 -0.04 1.46 1.12 2j68A1 LYS 125 HD2 -1.40 -0.01 -0.00 -0.04 1.69 0.23 2j68A1 LYS 125 HD3 -0.91 0.04 -0.00 -0.04 1.68 0.76 2j68A1 LYS 125 HE2 -0.22 0.03 0.00 -0.04 2.99 2.76 2j68A1 LYS 125 HE3 -0.19 -0.02 0.00 -0.04 2.99 2.74 2j68A1 SER 126 H -0.00 0.04 0.14 -0.55 8.46 8.09 2j68A1 SER 126 HA 0.03 0.19 0.61 -0.75 4.49 4.57 2j68A1 SER 126 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2j68A1 SER 126 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 2j68A1 PRO 127 HA -0.14 0.04 0.44 -0.51 4.44 4.27 2j68A1 PRO 127 HB2 -0.19 0.02 0.18 -0.04 2.28 2.25 2j68A1 PRO 127 HB3 -0.67 -0.01 0.01 -0.04 2.02 1.32 2j68A1 PRO 127 HG2 -0.15 0.03 0.10 -0.04 2.03 1.97 2j68A1 PRO 127 HG3 -0.26 -0.00 0.14 -0.04 2.03 1.87 2j68A1 PRO 127 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 2j68A1 PRO 127 HD3 -0.00 0.22 0.29 -0.04 3.65 4.12 2j68A1 GLN 128 H 0.19 0.15 0.27 -0.55 8.47 8.53 2j68A1 GLN 128 HA 0.08 0.08 0.42 -0.75 4.36 4.19 2j68A1 GLN 128 HB2 0.50 0.04 0.21 -0.04 2.15 2.86 2j68A1 GLN 128 HB3 0.21 -0.03 0.22 -0.04 2.02 2.37 2j68A1 GLN 128 HG2 0.12 -0.43 0.33 -0.04 2.40 2.37 2j68A1 GLN 128 HG3 0.12 0.05 0.16 -0.04 2.39 2.68 2j68A1 GLN 128 HE21 0.15 -0.03 0.03 -0.04 6.97 7.08 2j68A1 GLN 128 HE22 0.12 0.10 0.10 -0.04 7.69 7.97 2j68A1 GLN 129 H 0.08 0.26 0.23 -0.55 8.47 8.49 2j68A1 GLN 129 HA -0.01 -0.00 0.54 -0.75 4.36 4.13 2j68A1 GLN 129 HB2 -0.00 0.24 0.19 -0.04 2.15 2.54 2j68A1 GLN 129 HB3 0.02 -0.06 -0.22 -0.04 2.02 1.72 2j68A1 GLN 129 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 2j68A1 GLN 129 HG3 0.02 -0.00 -0.27 -0.04 2.39 2.10 2j68A1 GLN 129 HE21 -0.00 -0.19 0.11 -0.04 6.97 6.85 2j68A1 GLN 129 HE22 0.01 0.27 0.20 -0.04 7.69 8.13 2j68A1 LEU 130 H 0.00 0.33 0.22 -0.55 8.37 8.38 2j68A1 LEU 130 HA 0.07 0.11 0.52 -0.75 4.35 4.30 2j68A1 LEU 130 HB2 0.09 0.11 -0.05 -0.04 1.64 1.75 2j68A1 LEU 130 HB3 0.14 -0.26 0.20 -0.04 1.64 1.68 2j68A1 LEU 130 HG 0.13 0.13 0.09 -0.04 1.64 1.95 2j68A1 LEU 130 HD13 0.15 -0.08 -0.39 -0.04 0.93 0.57 2j68A1 LEU 130 HD23 0.29 -0.01 -0.09 -0.04 0.89 1.04 2j68A1 ASP 131 H 0.11 0.18 0.20 -0.55 8.40 8.35 2j68A1 ASP 131 HA 0.08 0.26 0.87 -0.75 4.63 5.08 2j68A1 ASP 131 HB2 0.09 0.08 0.12 -0.04 2.71 2.96 2j68A1 ASP 131 HB3 0.06 0.12 -0.01 -0.04 2.70 2.83 2j68A1 PHE 132 H 0.24 0.32 0.00 -0.55 8.34 8.36 2j68A1 PHE 132 HA 0.25 0.06 0.22 -0.75 4.62 4.40 2j68A1 PHE 132 HB2 0.09 0.10 0.01 -0.04 3.15 3.31 2j68A1 PHE 132 HB3 0.11 0.01 -0.01 -0.04 3.06 3.13 2j68A1 PHE 132 HD2 0.11 0.02 -0.19 -0.04 7.28 7.17 2j68A1 PHE 132 HE2 0.11 0.03 -0.08 -0.04 7.38 7.39 2j68A1 PHE 132 HZ 0.08 0.04 -0.09 -0.04 7.32 7.31 2j68A1 GLN 133 H 0.23 0.03 -0.48 -0.55 8.47 7.70 2j68A1 GLN 133 HA 0.21 0.11 0.35 -0.75 4.36 4.29 2j68A1 GLN 133 HB2 0.10 -0.07 0.07 -0.04 2.15 2.22 2j68A1 GLN 133 HB3 0.10 0.06 0.02 -0.04 2.02 2.16 2j68A1 GLN 133 HG2 0.13 0.07 0.02 -0.04 2.40 2.57 2j68A1 GLN 133 HG3 0.15 -0.10 0.02 -0.04 2.39 2.42 2j68A1 GLN 133 HE21 0.05 0.04 0.02 -0.04 6.97 7.04 2j68A1 GLN 133 HE22 0.07 -0.04 0.03 -0.04 7.69 7.72 2j68A1 ASN 134 H 0.12 0.14 0.01 -0.55 8.53 8.25 2j68A1 ASN 134 HA 0.12 0.12 0.53 -0.75 4.76 4.78 2j68A1 ASN 134 HB2 0.09 -0.01 0.12 -0.04 2.88 3.04 2j68A1 ASN 134 HB3 0.11 -0.05 0.14 -0.04 2.79 2.95 2j68A1 ASN 134 HD21 0.20 0.04 0.02 -0.04 7.03 7.24 2j68A1 ASN 134 HD22 0.20 -0.00 0.18 -0.04 7.74 8.07 2j68A1 PHE 135 H 0.19 0.64 -0.04 -0.55 8.34 8.58 2j68A1 PHE 135 HA 0.02 0.01 0.32 -0.75 4.62 4.22 2j68A1 PHE 135 HB2 -0.02 -0.07 -0.15 -0.04 3.15 2.87 2j68A1 PHE 135 HB3 -0.19 -0.02 -0.13 -0.04 3.06 2.68 2j68A1 PHE 135 HD2 -0.28 -0.02 -0.17 -0.04 7.28 6.77 2j68A1 PHE 135 HE2 -0.30 -0.00 -0.16 -0.04 7.38 6.88 2j68A1 PHE 135 HZ -0.17 0.05 -0.16 -0.04 7.32 7.00 2j68A1 LYS 136 H -0.13 0.58 -0.32 -0.55 8.42 8.00 2j68A1 LYS 136 HA -0.45 0.05 0.33 -0.75 4.32 3.50 2j68A1 LYS 136 HB2 -0.37 0.08 0.11 -0.04 1.87 1.65 2j68A1 LYS 136 HB3 -0.00 0.11 0.06 -0.04 1.79 1.92 2j68A1 LYS 136 HG2 0.03 -0.04 -0.13 -0.04 1.46 1.29 2j68A1 LYS 136 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2j68A1 LYS 136 HD2 0.57 0.01 -0.02 -0.04 1.69 2.22 2j68A1 LYS 136 HD3 0.19 -0.02 -0.02 -0.04 1.68 1.79 2j68A1 LYS 136 HE2 0.12 -0.05 -0.02 -0.04 2.99 2.99 2j68A1 LYS 136 HE3 0.18 -0.02 0.02 -0.04 2.99 3.13 2j68A1 TYR 137 H 0.03 0.25 -0.47 -0.55 8.29 7.55 2j68A1 TYR 137 HA -0.09 0.10 0.61 -0.75 4.56 4.43 2j68A1 TYR 137 HB2 -0.03 -0.03 0.03 -0.04 3.06 2.99 2j68A1 TYR 137 HB3 -0.05 0.10 0.15 -0.04 2.98 3.13 2j68A1 TYR 137 HD2 -0.03 -0.00 -0.02 -0.04 7.15 7.06 2j68A1 TYR 137 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 2j68A1 LYS 138 H -0.19 0.44 0.03 -0.55 8.42 8.16 2j68A1 LYS 138 HA -0.59 0.06 0.53 -0.75 4.32 3.56 2j68A1 LYS 138 HB2 -0.23 0.01 0.05 -0.04 1.87 1.65 2j68A1 LYS 138 HB3 -0.59 -0.04 -0.00 -0.04 1.79 1.11 2j68A1 LYS 138 HG2 -0.17 -0.02 0.01 -0.04 1.46 1.24 2j68A1 LYS 138 HG3 -0.02 0.08 0.00 -0.04 1.46 1.48 2j68A1 LYS 138 HD2 0.04 -0.06 -0.10 -0.04 1.69 1.53 2j68A1 LYS 138 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.54 2j68A1 LYS 138 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2j68A1 LYS 138 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.97 2j68A1 TYR 139 H -0.45 0.45 -0.33 -0.55 8.29 7.41 2j68A1 TYR 139 HA -0.61 0.17 0.90 -0.75 4.56 4.27 2j68A1 TYR 139 HB2 -1.06 0.10 0.06 -0.04 3.06 2.11 2j68A1 TYR 139 HB3 -0.56 -0.06 -0.03 -0.04 2.98 2.30 2j68A1 TYR 139 HD2 -0.86 0.01 -0.10 -0.04 7.15 6.17 2j68A1 TYR 139 HE2 -0.16 -0.05 -0.10 -0.04 6.85 6.49 2j68A1 THR 140 H -0.09 0.43 -0.01 -0.55 8.28 8.06 2j68A1 THR 140 HA -0.02 0.02 0.51 -0.75 4.39 4.15 2j68A1 THR 140 HB -0.02 -0.10 0.02 -0.04 4.32 4.18 2j68A1 THR 140 HG23 -0.13 0.04 -0.09 -0.04 1.22 1.01 2j68A1 ILE 141 H 0.03 0.28 0.06 -0.55 8.25 8.07 2j68A1 ILE 141 HA 0.04 0.14 0.79 -0.75 4.18 4.39 2j68A1 ILE 141 HB 0.03 -0.00 -0.14 -0.04 1.89 1.73 2j68A1 ILE 141 HG12 0.03 0.00 -0.17 -0.04 1.49 1.32 2j68A1 ILE 141 HG13 0.05 -0.00 -0.07 -0.04 1.21 1.14 2j68A1 ILE 141 HG23 0.13 -0.00 -0.26 -0.04 0.93 0.75 2j68A1 ILE 141 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 2j68A1 ASP 142 H 0.02 0.12 0.07 -0.55 8.40 8.07 2j68A1 ASP 142 HA 0.02 0.19 0.40 -0.75 4.63 4.48 2j68A1 ASP 142 HB2 0.01 -0.12 0.15 -0.04 2.71 2.71 2j68A1 ASP 142 HB3 0.01 -0.09 0.09 -0.04 2.70 2.68 2j68A1 PRO 143 HA 0.01 0.11 0.37 -0.51 4.44 4.43 2j68A1 PRO 143 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 2j68A1 PRO 143 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 2j68A1 PRO 143 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 2j68A1 PRO 143 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2j68A1 PRO 143 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2j68A1 PRO 143 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 2j68A1 ALA 144 H 0.01 -0.01 -0.70 -0.55 8.40 7.16 2j68A1 ALA 144 HA 0.00 0.19 0.60 -0.75 4.34 4.38 2j68A1 ALA 144 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2j68A1 GLU 145 H 0.00 0.12 0.03 -0.55 8.60 8.21 2j68A1 GLU 145 HA -0.01 0.07 0.42 -0.75 4.29 4.02 2j68A1 GLU 145 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 2j68A1 GLU 145 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 2j68A1 GLU 145 HG2 -0.03 0.06 0.08 -0.04 2.34 2.41 2j68A1 GLU 145 HG3 -0.03 -0.00 0.15 -0.04 2.34 2.42 2j68A1 ALA 146 H 0.01 0.09 -1.25 -0.55 8.40 6.69 2j68A1 ALA 146 HA 0.01 0.17 0.75 -0.75 4.34 4.52 2j68A1 ALA 146 HB3 0.02 0.02 -0.15 -0.04 1.41 1.25 2j68A1 LYS 147 H 0.01 0.37 -0.00 -0.55 8.42 8.24 2j68A1 LYS 147 HA 0.01 0.09 0.56 -0.75 4.32 4.22 2j68A1 LYS 147 HB2 0.01 0.17 0.21 -0.04 1.87 2.22 2j68A1 LYS 147 HB3 0.00 0.07 0.14 -0.04 1.79 1.97 2j68A1 LYS 147 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 2j68A1 LYS 147 HG3 0.01 -0.03 0.11 -0.04 1.46 1.50 2j68A1 LYS 147 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 2j68A1 LYS 147 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 2j68A1 LYS 147 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2j68A1 LYS 147 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2j68A1 LYS 148 H -0.00 0.15 -0.26 -0.55 8.42 7.75 2j68A1 LYS 148 HA -0.00 0.11 0.50 -0.75 4.32 4.18 2j68A1 LYS 148 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 2j68A1 LYS 148 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.77 2j68A1 LYS 148 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 2j68A1 LYS 148 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2j68A1 LYS 148 HD2 -0.02 0.06 -0.14 -0.04 1.69 1.55 2j68A1 LYS 148 HD3 -0.01 -0.05 -0.52 -0.04 1.68 1.07 2j68A1 LYS 148 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 2j68A1 LYS 148 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2j68A1 LEU 149 H -0.00 0.22 -0.39 -0.55 8.37 7.66 2j68A1 LEU 149 HA 0.00 0.06 0.35 -0.75 4.35 4.01 2j68A1 LEU 149 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.66 2j68A1 LEU 149 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 2j68A1 LEU 149 HG -0.03 0.27 0.10 -0.04 1.64 1.94 2j68A1 LEU 149 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 2j68A1 LEU 149 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 2j68A1 GLU 150 H 0.01 0.07 -1.54 -0.55 8.60 6.59 2j68A1 GLU 150 HA 0.03 0.14 0.83 -0.75 4.29 4.53 2j68A1 GLU 150 HB2 0.02 0.16 0.02 -0.04 2.09 2.24 2j68A1 GLU 150 HB3 0.01 0.34 0.08 -0.04 1.99 2.39 2j68A1 GLU 150 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.22 2j68A1 GLU 150 HG3 0.03 -0.07 0.07 -0.04 2.34 2.33 2j68A1 GLN 151 H 0.01 0.29 0.04 -0.55 8.47 8.27 2j68A1 GLN 151 HA 0.01 0.08 0.45 -0.75 4.36 4.15 2j68A1 GLN 151 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 2j68A1 GLN 151 HB3 0.00 -0.01 0.14 -0.04 2.02 2.10 2j68A1 GLN 151 HG2 0.00 -0.02 0.10 -0.04 2.40 2.44 2j68A1 GLN 151 HG3 0.00 0.27 0.25 -0.04 2.39 2.87 2j68A1 GLN 151 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2j68A1 GLN 151 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 2j68A1 GLU 152 H 0.02 0.02 -0.59 -0.55 8.60 7.50 2j68A1 GLU 152 HA 0.02 0.23 0.79 -0.75 4.29 4.58 2j68A1 GLU 152 HB2 0.04 -0.02 0.06 -0.04 2.09 2.13 2j68A1 GLU 152 HB3 0.03 0.02 -0.09 -0.04 1.99 1.90 2j68A1 GLU 152 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.16 2j68A1 GLU 152 HG3 0.03 -0.03 -0.19 -0.04 2.34 2.11 2j68A1 LYS 153 H 0.03 0.30 -0.43 -0.55 8.42 7.77 2j68A1 LYS 153 HA 0.04 0.05 0.33 -0.75 4.32 3.98 2j68A1 LYS 153 HB2 0.05 0.12 0.03 -0.04 1.87 2.02 2j68A1 LYS 153 HB3 0.06 -0.14 0.16 -0.04 1.79 1.82 2j68A1 LYS 153 HG2 0.03 0.19 -0.06 -0.04 1.46 1.59 2j68A1 LYS 153 HG3 0.03 0.05 -0.33 -0.04 1.46 1.16 2j68A1 LYS 153 HD2 0.04 0.04 -0.02 -0.04 1.69 1.70 2j68A1 LYS 153 HD3 0.06 -0.06 -0.00 -0.04 1.68 1.64 2j68A1 LYS 153 HE2 0.07 -0.11 0.06 -0.04 2.99 2.97 2j68A1 LYS 153 HE3 0.05 0.09 0.04 -0.04 2.99 3.12 2j68A1 LYS 154 H 0.03 0.12 -0.29 -0.55 8.42 7.72 2j68A1 LYS 154 HA 0.05 0.14 0.79 -0.75 4.32 4.55 2j68A1 LYS 154 HB2 0.02 -0.04 -0.07 -0.04 1.87 1.75 2j68A1 LYS 154 HB3 0.03 0.05 0.03 -0.04 1.79 1.85 2j68A1 LYS 154 HG2 0.04 0.02 -0.06 -0.04 1.46 1.42 2j68A1 LYS 154 HG3 0.04 0.07 -0.22 -0.04 1.46 1.31 2j68A1 LYS 154 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.61 2j68A1 LYS 154 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2j68A1 LYS 154 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 2j68A1 LYS 154 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2j68A1 GLN 155 H 0.04 0.13 0.10 -0.55 8.47 8.20 2j68A1 GLN 155 HA 0.06 0.09 0.63 -0.75 4.36 4.38 2j68A1 GLN 155 HB2 0.07 -0.02 0.00 -0.04 2.15 2.16 2j68A1 GLN 155 HB3 0.07 0.02 -0.10 -0.04 2.02 1.98 2j68A1 GLN 155 HG2 0.11 -0.02 -0.18 -0.04 2.40 2.27 2j68A1 GLN 155 HG3 0.08 -0.06 -0.08 -0.04 2.39 2.29 2j68A1 GLN 155 HE21 0.09 0.09 -0.08 -0.04 6.97 7.02 2j68A1 GLN 155 HE22 0.09 -0.04 -0.10 -0.04 7.69 7.61 2j68A1 ALA 156 H 0.08 0.11 0.07 -0.55 8.40 8.11 2j68A1 ALA 156 HA -0.10 0.06 0.35 -0.75 4.34 3.90 2j68A1 ALA 156 HB3 0.18 0.02 0.09 -0.04 1.41 1.66 2j68A1 PHE 157 H 0.34 0.16 -0.08 -0.55 8.34 8.21 2j68A1 PHE 157 HA 0.09 0.26 0.92 -0.75 4.62 5.14 2j68A1 PHE 157 HB2 0.16 0.03 0.18 -0.04 3.15 3.49 2j68A1 PHE 157 HB3 0.23 -0.09 0.07 -0.04 3.06 3.23 2j68A1 PHE 157 HD2 0.12 -0.03 -0.03 -0.04 7.28 7.30 2j68A1 PHE 157 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 2j68A1 PHE 157 HZ -0.12 0.08 0.05 -0.04 7.32 7.29 2j68A1 PRO 158 HA 0.13 0.17 0.44 -0.51 4.44 4.67 2j68A1 PRO 158 HB2 0.08 0.03 0.04 -0.04 2.28 2.39 2j68A1 PRO 158 HB3 0.08 -0.02 0.03 -0.04 2.02 2.07 2j68A1 PRO 158 HG2 0.07 0.01 -0.04 -0.04 2.03 2.03 2j68A1 PRO 158 HG3 0.05 0.05 0.01 -0.04 2.03 2.09 2j68A1 PRO 158 HD2 0.04 0.17 0.11 -0.04 3.68 3.95 2j68A1 PRO 158 HD3 0.04 0.34 -0.31 -0.04 3.65 3.68 2j68A1 ASP 159 H 0.24 0.07 -0.60 -0.55 8.40 7.56 2j68A1 ASP 159 HA 0.15 0.08 0.60 -0.75 4.63 4.71 2j68A1 ASP 159 HB2 0.12 -0.06 0.11 -0.04 2.71 2.84 2j68A1 ASP 159 HB3 0.14 0.03 0.02 -0.04 2.70 2.85 2j68A1 VAL 160 H 0.22 0.40 -0.27 -0.55 8.24 8.04 2j68A1 VAL 160 HA 0.06 0.11 0.88 -0.75 4.13 4.42 2j68A1 VAL 160 HB 0.04 0.10 0.01 -0.04 2.12 2.24 2j68A1 VAL 160 HG13 -0.28 0.02 -0.30 -0.04 0.97 0.38 2j68A1 VAL 160 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.67 2j68A1 ASP 161 H -0.15 0.64 0.34 -0.55 8.40 8.68 2j68A1 ASP 161 HA 0.06 0.09 0.66 -0.75 4.63 4.69 2j68A1 ASP 161 HB2 -0.15 0.16 -0.10 -0.04 2.71 2.59 2j68A1 ASP 161 HB3 -0.04 -0.02 -0.14 -0.04 2.70 2.46 2j68A1 TYR 162 H -0.29 0.41 0.24 -0.55 8.29 8.09 2j68A1 TYR 162 HA -0.06 0.12 0.29 -0.75 4.56 4.15 2j68A1 TYR 162 HB2 -0.05 0.00 -0.02 -0.04 3.06 2.95 2j68A1 TYR 162 HB3 0.03 0.26 0.04 -0.04 2.98 3.26 2j68A1 TYR 162 HD2 -0.05 0.05 -0.48 -0.04 7.15 6.63 2j68A1 TYR 162 HE2 -0.38 0.01 -0.12 -0.04 6.85 6.32 2j68A1 ALA 163 H 0.10 0.71 0.28 -0.55 8.40 8.94 2j68A1 ALA 163 HA -0.07 0.06 1.05 -0.75 4.34 4.63 2j68A1 ALA 163 HB3 -0.17 0.02 -0.08 -0.04 1.41 1.14 2j68A1 VAL 164 H -0.01 0.75 0.36 -0.55 8.24 8.79 2j68A1 VAL 164 HA -0.01 0.20 1.12 -0.75 4.13 4.68 2j68A1 VAL 164 HB 0.06 -0.07 0.13 -0.04 2.12 2.20 2j68A1 VAL 164 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2j68A1 VAL 164 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 2j68A1 VAL 165 H -0.01 0.81 0.38 -0.55 8.24 8.86 2j68A1 VAL 165 HA -0.03 0.22 1.15 -0.75 4.13 4.71 2j68A1 VAL 165 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 2j68A1 VAL 165 HG13 0.17 0.00 -0.17 -0.04 0.97 0.94 2j68A1 VAL 165 HG23 -0.07 -0.02 -0.29 -0.04 0.95 0.53 2j68A1 GLU 166 H 0.00 0.20 0.14 -0.55 8.60 8.40 2j68A1 GLU 166 HA -0.00 0.46 0.64 -0.75 4.29 4.63 2j68A1 GLU 166 HB2 -0.04 -0.10 0.15 -0.04 2.09 2.07 2j68A1 GLU 166 HB3 -0.09 -0.05 -0.04 -0.04 1.99 1.77 2j68A1 GLU 166 HG2 -0.00 0.14 -0.13 -0.04 2.34 2.31 2j68A1 GLU 166 HG3 -0.00 -0.11 -0.09 -0.04 2.34 2.10 2j68A1 TYR 167 H -0.04 0.40 0.29 -0.55 8.29 8.39 2j68A1 TYR 167 HA -0.12 0.08 0.48 -0.75 4.56 4.24 2j68A1 TYR 167 HB2 -0.08 0.07 -0.43 -0.04 3.06 2.58 2j68A1 TYR 167 HB3 -0.07 -0.04 -0.13 -0.04 2.98 2.70 2j68A1 TYR 167 HD2 -0.12 -0.06 -0.38 -0.04 7.15 6.55 2j68A1 TYR 167 HE2 -0.14 0.03 -0.08 -0.04 6.85 6.62 2j68A1 PRO 168 HA -0.19 0.12 0.62 -0.51 4.44 4.48 2j68A1 PRO 168 HB2 -0.16 -0.04 0.27 -0.04 2.28 2.31 2j68A1 PRO 168 HB3 -0.09 0.03 0.16 -0.04 2.02 2.08 2j68A1 PRO 168 HG2 -0.30 -0.03 0.11 -0.04 2.03 1.76 2j68A1 PRO 168 HG3 -0.28 0.35 -0.04 -0.04 2.03 2.03 2j68A1 PRO 168 HD2 -1.28 0.05 0.12 -0.04 3.68 2.54 2j68A1 PRO 168 HD3 -0.57 0.05 -0.06 -0.04 3.65 3.03 2j68A1 LEU 169 H 0.21 0.43 0.17 -0.55 8.37 8.63 2j68A1 LEU 169 HA 0.16 0.22 0.95 -0.75 4.35 4.93 2j68A1 LEU 169 HB2 0.13 0.00 0.12 -0.04 1.64 1.85 2j68A1 LEU 169 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 2j68A1 LEU 169 HG 0.43 -0.06 -0.48 -0.04 1.64 1.49 2j68A1 LEU 169 HD13 -0.19 0.00 -0.10 -0.04 0.93 0.60 2j68A1 LEU 169 HD23 -0.02 0.06 -0.03 -0.04 0.89 0.85 2j68A1 THR 170 H 0.09 0.28 0.08 -0.55 8.28 8.17 2j68A1 THR 170 HA 0.03 0.05 0.33 -0.75 4.39 4.05 2j68A1 THR 170 HB 0.01 0.04 0.11 -0.04 4.32 4.44 2j68A1 THR 170 HG23 0.02 0.01 0.08 -0.04 1.22 1.28 2j68A1 LEU 171 H 0.01 0.08 -0.37 -0.55 8.37 7.55 2j68A1 LEU 171 HA -0.10 0.09 0.37 -0.75 4.35 3.95 2j68A1 LEU 171 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2j68A1 LEU 171 HB3 -0.01 0.05 -0.10 -0.04 1.64 1.53 2j68A1 LEU 171 HG -0.01 0.02 -0.01 -0.04 1.64 1.59 2j68A1 LEU 171 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.83 2j68A1 LEU 171 HD23 -0.25 0.00 -0.08 -0.04 0.89 0.53 2j68A1 LEU 172 H 0.07 0.20 -0.04 -0.55 8.37 8.06 2j68A1 LEU 172 HA 0.04 0.16 0.57 -0.75 4.35 4.36 2j68A1 LEU 172 HB2 0.29 0.01 0.12 -0.04 1.64 2.02 2j68A1 LEU 172 HB3 0.16 -0.08 0.18 -0.04 1.64 1.86 2j68A1 LEU 172 HG 0.09 -0.09 0.07 -0.04 1.64 1.67 2j68A1 LEU 172 HD13 0.07 -0.02 -0.27 -0.04 0.93 0.67 2j68A1 LEU 172 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 2j68A1 GLN 173 H 0.01 0.26 -0.35 -0.55 8.47 7.85 2j68A1 GLN 173 HA -0.72 0.01 0.42 -0.75 4.36 3.32 2j68A1 GLN 173 HB2 -0.26 -0.11 0.05 -0.04 2.15 1.79 2j68A1 GLN 173 HB3 -0.22 0.14 0.14 -0.04 2.02 2.04 2j68A1 GLN 173 HG2 -0.44 0.05 -0.05 -0.04 2.40 1.92 2j68A1 GLN 173 HG3 -1.39 -0.04 -0.01 -0.04 2.39 0.91 2j68A1 GLN 173 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2j68A1 GLN 173 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.57 2j68A1 LYS 174 H -0.13 0.44 -0.06 -0.55 8.42 8.12 2j68A1 LYS 174 HA -0.12 0.03 0.31 -0.75 4.32 3.78 2j68A1 LYS 174 HB2 -0.20 0.05 0.03 -0.04 1.87 1.70 2j68A1 LYS 174 HB3 -0.17 -0.06 0.02 -0.04 1.79 1.54 2j68A1 LYS 174 HG2 -0.13 0.25 0.15 -0.04 1.46 1.69 2j68A1 LYS 174 HG3 -0.15 -0.06 0.08 -0.04 1.46 1.29 2j68A1 LYS 174 HD2 -0.10 -0.05 0.03 -0.04 1.69 1.53 2j68A1 LYS 174 HD3 -0.11 0.01 0.05 -0.04 1.68 1.58 2j68A1 LYS 174 HE2 -0.15 0.02 -0.29 -0.04 2.99 2.53 2j68A1 LYS 174 HE3 -0.13 -0.05 -0.01 -0.04 2.99 2.77 2j68A1 GLY 175 H -0.06 0.24 -1.08 -0.55 8.43 6.99 2j68A1 GLY 175 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 2j68A1 GLY 175 HA3 0.07 0.13 0.81 -0.51 4.01 4.51 2j68A1 ILE 176 H 0.03 0.31 0.24 -0.55 8.25 8.28 2j68A1 ILE 176 HA 0.12 0.25 1.08 -0.75 4.18 4.88 2j68A1 ILE 176 HB -0.01 -0.05 -0.18 -0.04 1.89 1.61 2j68A1 ILE 176 HG12 -0.17 0.06 -0.58 -0.04 1.49 0.76 2j68A1 ILE 176 HG13 -0.21 -0.09 -0.19 -0.04 1.21 0.68 2j68A1 ILE 176 HG23 0.06 -0.03 -0.27 -0.04 0.93 0.65 2j68A1 ILE 176 HD13 -0.08 -0.00 -0.02 -0.04 0.88 0.74 2j68A1 GLU 177 H 0.13 0.79 0.40 -0.55 8.60 9.38 2j68A1 GLU 177 HA 0.06 0.27 1.10 -0.75 4.29 4.97 2j68A1 GLU 177 HB2 0.09 0.03 -0.09 -0.04 2.09 2.08 2j68A1 GLU 177 HB3 0.10 -0.08 0.03 -0.04 1.99 2.00 2j68A1 GLU 177 HG2 0.02 -0.04 -0.18 -0.04 2.34 2.10 2j68A1 GLU 177 HG3 0.04 0.05 -0.04 -0.04 2.34 2.34 2j68A1 ILE 178 H 0.02 0.62 0.36 -0.55 8.25 8.71 2j68A1 ILE 178 HA 0.03 0.27 1.24 -0.75 4.18 4.97 2j68A1 ILE 178 HB 0.01 -0.03 0.17 -0.04 1.89 1.99 2j68A1 ILE 178 HG12 0.05 0.05 -0.13 -0.04 1.49 1.43 2j68A1 ILE 178 HG13 0.04 0.00 -0.41 -0.04 1.21 0.80 2j68A1 ILE 178 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2j68A1 ILE 178 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2j68A1 VAL 179 H -0.04 0.76 0.40 -0.55 8.24 8.81 2j68A1 VAL 179 HA -0.18 0.25 1.04 -0.75 4.13 4.49 2j68A1 VAL 179 HB -0.19 -0.03 0.19 -0.04 2.12 2.05 2j68A1 VAL 179 HG13 -0.53 -0.02 -0.19 -0.04 0.97 0.19 2j68A1 VAL 179 HG23 -0.36 0.00 -0.17 -0.04 0.95 0.39 2j68A1 ASP 180 H -0.08 0.71 0.26 -0.55 8.40 8.74 2j68A1 ASP 180 HA -0.03 0.15 0.86 -0.75 4.63 4.86 2j68A1 ASP 180 HB2 0.00 -0.04 0.04 -0.04 2.71 2.66 2j68A1 ASP 180 HB3 -0.00 0.03 0.23 -0.04 2.70 2.91 2j68A1 SER 181 H -0.07 0.48 0.21 -0.55 8.46 8.54 2j68A1 SER 181 HA -0.04 0.06 0.60 -0.75 4.49 4.35 2j68A1 SER 181 HB2 -0.05 0.00 -0.01 -0.04 3.95 3.85 2j68A1 SER 181 HB3 -0.09 0.03 0.11 -0.04 3.93 3.94 2j68A1 PRO 182 HA -0.01 0.15 0.43 -0.51 4.44 4.51 2j68A1 PRO 182 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 2j68A1 PRO 182 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 2j68A1 PRO 182 HG2 0.03 -0.01 -0.06 -0.04 2.03 1.95 2j68A1 PRO 182 HG3 0.04 -0.05 -0.09 -0.04 2.03 1.89 2j68A1 PRO 182 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 2j68A1 PRO 182 HD3 0.00 0.18 0.06 -0.04 3.65 3.86 2j68A1 GLY 183 H -0.02 0.20 -0.23 -0.55 8.43 7.83 2j68A1 GLY 183 HA2 -0.05 0.20 0.42 -0.51 4.01 4.07 2j68A1 GLY 183 HA3 0.01 -0.03 0.32 -0.51 4.01 3.79 2j68A1 LEU 184 H -0.01 0.09 0.09 -0.55 8.37 7.99 2j68A1 LEU 184 HA -0.00 0.26 0.70 -0.75 4.35 4.55 2j68A1 LEU 184 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.50 2j68A1 LEU 184 HB3 0.14 0.06 -0.02 -0.04 1.64 1.78 2j68A1 LEU 184 HG -0.49 0.08 -0.05 -0.04 1.64 1.14 2j68A1 LEU 184 HD13 -0.49 0.08 -0.38 -0.04 0.93 0.10 2j68A1 LEU 184 HD23 -0.08 -0.02 -0.18 -0.04 0.89 0.58 2j68A1 ASN 185 H 0.08 -0.00 -0.17 -0.55 8.53 7.89 2j68A1 ASN 185 HA 0.14 0.10 0.35 -0.75 4.76 4.59 2j68A1 ASN 185 HB2 0.09 -0.00 0.08 -0.04 2.88 3.01 2j68A1 ASN 185 HB3 0.08 0.07 0.08 -0.04 2.79 2.98 2j68A1 ASN 185 HD21 0.06 0.06 -0.14 -0.04 7.03 6.96 2j68A1 ASN 185 HD22 0.05 -0.00 -0.04 -0.04 7.74 7.71 2j68A1 ASP 186 H 0.14 0.16 0.14 -0.55 8.40 8.29 2j68A1 ASP 186 HA 0.20 0.19 0.46 -0.75 4.63 4.73 2j68A1 ASP 186 HB2 0.14 -0.02 0.10 -0.04 2.71 2.89 2j68A1 ASP 186 HB3 0.17 0.06 -0.03 -0.04 2.70 2.85 2j68A1 THR 187 H 0.10 0.11 -0.13 -0.55 8.28 7.81 2j68A1 THR 187 HA 0.10 0.14 0.43 -0.75 4.39 4.30 2j68A1 THR 187 HB 0.08 -0.05 -0.04 -0.04 4.32 4.27 2j68A1 THR 187 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 2j68A1 GLU 188 H 0.08 0.05 -0.29 -0.55 8.60 7.90 2j68A1 GLU 188 HA 0.07 0.08 0.32 -0.75 4.29 4.01 2j68A1 GLU 188 HB2 0.07 -0.05 -0.05 -0.04 2.09 2.02 2j68A1 GLU 188 HB3 0.07 0.10 -0.15 -0.04 1.99 1.97 2j68A1 GLU 188 HG2 0.04 -0.08 -0.06 -0.04 2.34 2.19 2j68A1 GLU 188 HG3 0.04 0.09 -0.22 -0.04 2.34 2.21 2j68A1 ALA 189 H 0.06 0.16 -0.59 -0.55 8.40 7.49 2j68A1 ALA 189 HA -0.10 0.03 0.31 -0.75 4.34 3.82 2j68A1 ALA 189 HB3 -0.35 0.10 0.05 -0.04 1.41 1.17 2j68A1 ARG 190 H 0.06 0.52 -0.05 -0.55 8.46 8.44 2j68A1 ARG 190 HA 0.09 0.05 0.32 -0.75 4.34 4.05 2j68A1 ARG 190 HB2 0.10 0.06 0.13 -0.04 1.90 2.16 2j68A1 ARG 190 HB3 0.14 -0.02 -0.03 -0.04 1.80 1.84 2j68A1 ARG 190 HG2 0.18 0.02 0.05 -0.04 1.67 1.88 2j68A1 ARG 190 HG3 0.15 0.14 0.10 -0.04 1.67 2.01 2j68A1 ARG 190 HD2 0.11 -0.02 -0.01 -0.04 3.22 3.25 2j68A1 ARG 190 HD3 0.12 0.01 -0.01 -0.04 3.22 3.31 2j68A1 ASN 191 H 0.08 0.44 -0.23 -0.55 8.53 8.27 2j68A1 ASN 191 HA 0.08 0.01 0.33 -0.75 4.76 4.43 2j68A1 ASN 191 HB2 0.09 0.02 0.09 -0.04 2.88 3.04 2j68A1 ASN 191 HB3 0.09 0.08 0.11 -0.04 2.79 3.03 2j68A1 ASN 191 HD21 0.15 0.33 0.07 -0.04 7.03 7.54 2j68A1 ASN 191 HD22 0.11 -0.09 -0.02 -0.04 7.74 7.71 2j68A1 GLU 192 H 0.06 0.53 -0.18 -0.55 8.60 8.47 2j68A1 GLU 192 HA 0.21 -0.03 0.27 -0.75 4.29 3.99 2j68A1 GLU 192 HB2 0.03 0.27 0.15 -0.04 2.09 2.50 2j68A1 GLU 192 HB3 0.09 -0.12 -0.12 -0.04 1.99 1.80 2j68A1 GLU 192 HG2 0.07 -0.08 -0.05 -0.04 2.34 2.24 2j68A1 GLU 192 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 2j68A1 LEU 193 H 0.02 0.53 -0.17 -0.55 8.37 8.20 2j68A1 LEU 193 HA 0.03 0.01 0.38 -0.75 4.35 4.02 2j68A1 LEU 193 HB2 0.02 -0.00 0.03 -0.04 1.64 1.64 2j68A1 LEU 193 HB3 0.09 0.06 0.11 -0.04 1.64 1.86 2j68A1 LEU 193 HG 0.09 -0.06 -0.12 -0.04 1.64 1.50 2j68A1 LEU 193 HD13 0.11 0.00 -0.06 -0.04 0.93 0.94 2j68A1 LEU 193 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.99 2j68A1 SER 194 H 0.05 0.95 -0.03 -0.55 8.46 8.88 2j68A1 SER 194 HA -0.05 -0.01 0.36 -0.75 4.49 4.04 2j68A1 SER 194 HB2 0.09 -0.05 0.01 -0.04 3.95 3.96 2j68A1 SER 194 HB3 0.04 0.09 0.07 -0.04 3.93 4.10 2j68A1 LEU 195 H -0.03 0.58 -0.18 -0.55 8.37 8.19 2j68A1 LEU 195 HA -0.15 0.06 0.53 -0.75 4.35 4.04 2j68A1 LEU 195 HB2 -0.11 0.03 -0.01 -0.04 1.64 1.51 2j68A1 LEU 195 HB3 -0.36 -0.09 0.06 -0.04 1.64 1.21 2j68A1 LEU 195 HG 0.06 0.10 -0.04 -0.04 1.64 1.72 2j68A1 LEU 195 HD13 0.28 -0.03 -0.13 -0.04 0.93 1.01 2j68A1 LEU 195 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 2j68A1 GLY 196 H -0.13 0.35 -0.78 -0.55 8.43 7.33 2j68A1 GLY 196 HA2 -0.12 0.03 0.22 -0.51 4.01 3.62 2j68A1 GLY 196 HA3 -0.26 0.13 0.74 -0.51 4.01 4.10 2j68A1 TYR 197 H -0.70 0.27 -0.23 -0.55 8.29 7.08 2j68A1 TYR 197 HA -0.09 0.05 0.22 -0.75 4.56 3.98 2j68A1 TYR 197 HB2 -0.04 0.08 -0.09 -0.04 3.06 2.97 2j68A1 TYR 197 HB3 -0.05 -0.03 -0.12 -0.04 2.98 2.74 2j68A1 TYR 197 HD2 -0.07 -0.00 -0.07 -0.04 7.15 6.97 2j68A1 TYR 197 HE2 -0.18 0.02 -0.09 -0.04 6.85 6.56 2j68A1 VAL 198 H 0.10 0.21 -0.12 -0.55 8.24 7.87 2j68A1 VAL 198 HA 0.06 -0.05 0.25 -0.75 4.13 3.63 2j68A1 VAL 198 HB 0.05 0.09 -0.05 -0.04 2.12 2.16 2j68A1 VAL 198 HG13 0.09 0.00 -0.00 -0.04 0.97 1.01 2j68A1 VAL 198 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.77 2j68A1 ASN 199 H -0.01 0.58 -0.69 -0.55 8.53 7.86 2j68A1 ASN 199 HA -0.06 0.23 0.87 -0.75 4.76 5.06 2j68A1 ASN 199 HB2 0.09 0.02 -0.07 -0.04 2.88 2.87 2j68A1 ASN 199 HB3 0.12 -0.12 0.02 -0.04 2.79 2.76 2j68A1 ASN 199 HD21 0.05 0.03 -0.01 -0.04 7.03 7.06 2j68A1 ASN 199 HD22 0.03 -0.04 0.12 -0.04 7.74 7.81 2j68A1 ASN 200 H -0.20 0.78 -0.27 -0.55 8.53 8.29 2j68A1 ASN 200 HA -1.43 0.15 0.69 -0.75 4.76 3.41 2j68A1 ASN 200 HB2 -0.12 -0.11 -0.15 -0.04 2.88 2.46 2j68A1 ASN 200 HB3 -0.05 0.00 0.14 -0.04 2.79 2.84 2j68A1 ASN 200 HD21 -0.03 0.02 -0.17 -0.04 7.03 6.81 2j68A1 ASN 200 HD22 -0.10 -0.24 -0.21 -0.04 7.74 7.15 2j68A1 CYS 201 H -0.69 0.34 -0.12 -0.55 8.50 7.49 2j68A1 CYS 201 HA -0.08 0.06 0.79 -0.75 4.58 4.59 2j68A1 CYS 201 HB2 0.08 0.06 -0.20 -0.04 2.97 2.87 2j68A1 CYS 201 HB3 0.00 -0.02 -0.33 -0.04 2.97 2.58 2j68A1 HIS 202 H 0.37 0.21 0.34 -0.55 8.41 8.79 2j68A1 HIS 202 HA 0.41 0.15 0.53 -0.75 4.63 4.97 2j68A1 HIS 202 HB2 0.40 -0.02 0.15 -0.04 3.26 3.75 2j68A1 HIS 202 HB3 0.39 0.00 0.14 -0.04 3.20 3.69 2j68A1 HIS 202 HD2 0.01 0.07 0.10 -0.04 6.97 7.11 2j68A1 HIS 202 HE1 0.07 0.28 0.27 -0.04 7.75 8.33 2j68A1 ALA 203 H 0.29 0.29 0.09 -0.55 8.40 8.52 2j68A1 ALA 203 HA 0.16 0.27 0.72 -0.75 4.34 4.74 2j68A1 ALA 203 HB3 0.32 -0.00 -0.08 -0.04 1.41 1.60 2j68A1 ILE 204 H 0.07 0.73 0.44 -0.55 8.25 8.94 2j68A1 ILE 204 HA 0.07 0.18 1.19 -0.75 4.18 4.87 2j68A1 ILE 204 HB -0.02 -0.01 0.15 -0.04 1.89 1.97 2j68A1 ILE 204 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.44 2j68A1 ILE 204 HG13 0.05 0.05 -0.21 -0.04 1.21 1.06 2j68A1 ILE 204 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 2j68A1 ILE 204 HD13 0.08 0.01 -0.08 -0.04 0.88 0.85 2j68A1 LEU 205 H 0.04 0.79 0.29 -0.55 8.37 8.96 2j68A1 LEU 205 HA -0.00 0.20 0.92 -0.75 4.35 4.72 2j68A1 LEU 205 HB2 0.09 0.01 0.10 -0.04 1.64 1.80 2j68A1 LEU 205 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 2j68A1 LEU 205 HG 0.13 0.00 -0.06 -0.04 1.64 1.66 2j68A1 LEU 205 HD13 0.10 0.04 -0.36 -0.04 0.93 0.67 2j68A1 LEU 205 HD23 0.31 -0.01 -0.11 -0.04 0.89 1.04 2j68A1 PHE 206 H -0.08 0.57 0.12 -0.55 8.34 8.39 2j68A1 PHE 206 HA -0.16 0.14 0.72 -0.75 4.62 4.56 2j68A1 PHE 206 HB2 -0.27 0.04 -0.09 -0.04 3.15 2.78 2j68A1 PHE 206 HB3 -0.32 -0.01 0.10 -0.04 3.06 2.79 2j68A1 PHE 206 HD2 -0.05 -0.01 -0.22 -0.04 7.28 6.96 2j68A1 PHE 206 HE2 -0.15 -0.03 -0.13 -0.04 7.38 7.02 2j68A1 PHE 206 HZ -0.04 -0.07 -0.07 -0.04 7.32 7.10 2j68A1 VAL 207 H -0.30 0.69 0.24 -0.55 8.24 8.32 2j68A1 VAL 207 HA -0.27 0.06 0.55 -0.75 4.13 3.72 2j68A1 VAL 207 HB -0.22 -0.04 0.16 -0.04 2.12 1.98 2j68A1 VAL 207 HG13 -0.19 -0.05 -0.27 -0.04 0.97 0.42 2j68A1 VAL 207 HG23 -0.54 0.02 -0.04 -0.04 0.95 0.35 2j68A1 MET 208 H -0.06 0.74 0.46 -0.55 8.47 9.06 2j68A1 MET 208 HA 0.08 0.12 0.90 -0.75 4.52 4.87 2j68A1 MET 208 HB2 0.12 -0.03 -0.04 -0.04 2.15 2.16 2j68A1 MET 208 HB3 0.29 -0.05 0.14 -0.04 2.03 2.37 2j68A1 MET 208 HG2 0.55 -0.02 -0.17 -0.04 2.63 2.94 2j68A1 MET 208 HG3 0.44 0.24 -0.22 -0.04 2.56 2.98 2j68A1 MET 208 HE3 0.27 -0.03 -0.01 -0.04 2.10 2.30 2j68A1 ARG 209 H 0.16 0.28 0.17 -0.55 8.46 8.52 2j68A1 ARG 209 HA 0.10 0.24 0.98 -0.75 4.34 4.91 2j68A1 ARG 209 HB2 0.05 0.05 -0.07 -0.04 1.90 1.89 2j68A1 ARG 209 HB3 0.08 0.02 0.03 -0.04 1.80 1.89 2j68A1 ARG 209 HG2 0.08 -0.36 -0.11 -0.04 1.67 1.24 2j68A1 ARG 209 HG3 0.08 0.06 0.03 -0.04 1.67 1.80 2j68A1 ARG 209 HD2 0.04 0.09 0.06 -0.04 3.22 3.37 2j68A1 ARG 209 HD3 0.04 0.05 -0.02 -0.04 3.22 3.26 2j68A1 ALA 210 H 0.17 0.59 0.13 -0.55 8.40 8.74 2j68A1 ALA 210 HA 0.42 0.06 0.32 -0.75 4.34 4.39 2j68A1 ALA 210 HB3 0.18 0.03 0.01 -0.04 1.41 1.59 2j68A1 SER 211 H 0.09 0.06 -0.24 -0.55 8.46 7.82 2j68A1 SER 211 HA 0.03 0.14 0.45 -0.75 4.49 4.36 2j68A1 SER 211 HB2 0.04 0.02 -0.07 -0.04 3.95 3.90 2j68A1 SER 211 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2j68A1 GLN 212 H 0.12 0.34 -0.80 -0.55 8.47 7.59 2j68A1 GLN 212 HA 0.03 0.18 0.56 -0.75 4.36 4.39 2j68A1 GLN 212 HB2 0.07 -0.10 -0.03 -0.04 2.15 2.05 2j68A1 GLN 212 HB3 0.06 -0.13 0.13 -0.04 2.02 2.03 2j68A1 GLN 212 HG2 0.03 -0.08 0.02 -0.04 2.40 2.33 2j68A1 GLN 212 HG3 0.03 0.32 0.13 -0.04 2.39 2.82 2j68A1 GLN 212 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 2j68A1 GLN 212 HE22 0.02 0.28 -0.12 -0.04 7.69 7.83 2j68A1 PRO 213 HA -0.12 -0.06 0.44 -0.51 4.44 4.20 2j68A1 PRO 213 HB2 -0.20 0.04 0.07 -0.04 2.28 2.15 2j68A1 PRO 213 HB3 -0.56 0.00 0.04 -0.04 2.02 1.46 2j68A1 PRO 213 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 2j68A1 PRO 213 HG3 0.05 0.15 0.10 -0.04 2.03 2.28 2j68A1 PRO 213 HD2 -0.02 0.10 0.01 -0.04 3.68 3.73 2j68A1 PRO 213 HD3 0.04 0.15 -0.39 -0.04 3.65 3.41 2j68A1 CYS 214 H 0.05 0.07 0.18 -0.55 8.50 8.25 2j68A1 CYS 214 HA 0.08 -0.08 0.39 -0.75 4.58 4.22 2j68A1 CYS 214 HB2 -0.10 0.12 0.04 -0.04 2.97 2.99 2j68A1 CYS 214 HB3 -0.02 0.02 0.08 -0.04 2.97 3.01 2j68A1 THR 215 H 0.08 0.05 -0.08 -0.55 8.28 7.79 2j68A1 THR 215 HA 0.02 0.21 0.28 -0.75 4.39 4.15 2j68A1 THR 215 HB 0.08 -0.29 0.02 -0.04 4.32 4.09 2j68A1 THR 215 HG23 0.04 -0.06 0.13 -0.04 1.22 1.29 2j68A1 LEU 216 H 0.03 0.17 0.18 -0.55 8.37 8.20 2j68A1 LEU 216 HA 0.03 0.18 0.47 -0.75 4.35 4.27 2j68A1 LEU 216 HB2 0.01 0.08 0.14 -0.04 1.64 1.84 2j68A1 LEU 216 HB3 0.02 -0.09 0.16 -0.04 1.64 1.70 2j68A1 LEU 216 HG -0.00 0.06 0.01 -0.04 1.64 1.67 2j68A1 LEU 216 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.73 2j68A1 LEU 216 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2j68A1 GLY 217 H 0.06 0.05 -0.07 -0.55 8.43 7.93 2j68A1 GLY 217 HA2 0.10 0.12 0.26 -0.51 4.01 3.98 2j68A1 GLY 217 HA3 0.09 0.01 0.23 -0.51 4.01 3.84 2j68A1 GLU 218 H 0.12 0.00 -0.50 -0.55 8.60 7.68 2j68A1 GLU 218 HA 0.33 0.06 0.40 -0.75 4.29 4.33 2j68A1 GLU 218 HB2 0.15 0.09 0.03 -0.04 2.09 2.32 2j68A1 GLU 218 HB3 0.38 0.05 -0.00 -0.04 1.99 2.38 2j68A1 GLU 218 HG2 0.15 -0.03 -0.02 -0.04 2.34 2.40 2j68A1 GLU 218 HG3 0.12 -0.10 0.04 -0.04 2.34 2.36 2j68A1 ARG 219 H 0.09 0.59 -0.12 -0.55 8.46 8.46 2j68A1 ARG 219 HA 0.06 -0.00 0.26 -0.75 4.34 3.90 2j68A1 ARG 219 HB2 0.05 0.07 0.13 -0.04 1.90 2.11 2j68A1 ARG 219 HB3 0.05 -0.01 -0.00 -0.04 1.80 1.80 2j68A1 ARG 219 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 2j68A1 ARG 219 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 2j68A1 ARG 219 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2j68A1 ARG 219 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 2j68A1 ARG 220 H 0.11 0.47 -0.59 -0.55 8.46 7.91 2j68A1 ARG 220 HA 0.07 0.04 0.41 -0.75 4.34 4.10 2j68A1 ARG 220 HB2 0.08 0.11 0.05 -0.04 1.90 2.10 2j68A1 ARG 220 HB3 0.14 0.03 0.07 -0.04 1.80 2.00 2j68A1 ARG 220 HG2 0.07 -0.02 -0.10 -0.04 1.67 1.58 2j68A1 ARG 220 HG3 0.05 0.00 0.01 -0.04 1.67 1.69 2j68A1 ARG 220 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 2j68A1 ARG 220 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.17 2j68A1 TYR 221 H 0.30 0.46 0.03 -0.55 8.29 8.54 2j68A1 TYR 221 HA 0.26 -0.00 0.35 -0.75 4.56 4.42 2j68A1 TYR 221 HB2 0.23 0.07 0.19 -0.04 3.06 3.51 2j68A1 TYR 221 HB3 0.28 -0.00 0.19 -0.04 2.98 3.40 2j68A1 TYR 221 HD2 0.23 0.13 -0.19 -0.04 7.15 7.28 2j68A1 TYR 221 HE2 0.05 0.04 -0.12 -0.04 6.85 6.78 2j68A1 LEU 222 H 0.25 0.53 -0.16 -0.55 8.37 8.45 2j68A1 LEU 222 HA 0.08 -0.03 0.29 -0.75 4.35 3.93 2j68A1 LEU 222 HB2 -0.02 0.15 0.02 -0.04 1.64 1.75 2j68A1 LEU 222 HB3 -0.46 -0.00 -0.04 -0.04 1.64 1.09 2j68A1 LEU 222 HG -0.20 -0.01 -0.10 -0.04 1.64 1.28 2j68A1 LEU 222 HD13 -0.34 -0.01 -0.11 -0.04 0.93 0.43 2j68A1 LEU 222 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.26 2j68A1 GLU 223 H 0.08 0.43 -0.32 -0.55 8.60 8.25 2j68A1 GLU 223 HA 0.13 -0.03 0.49 -0.75 4.29 4.13 2j68A1 GLU 223 HB2 0.08 0.10 0.18 -0.04 2.09 2.41 2j68A1 GLU 223 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 2j68A1 GLU 223 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 2j68A1 GLU 223 HG3 0.08 -0.05 0.04 -0.04 2.34 2.38 2j68A1 ASN 224 H -0.08 0.57 0.07 -0.55 8.53 8.54 2j68A1 ASN 224 HA -0.19 0.07 0.41 -0.75 4.76 4.30 2j68A1 ASN 224 HB2 -0.61 0.00 0.05 -0.04 2.88 2.29 2j68A1 ASN 224 HB3 -0.78 -0.05 -0.00 -0.04 2.79 1.91 2j68A1 ASN 224 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 2j68A1 ASN 224 HD22 -0.09 -0.05 -0.12 -0.04 7.74 7.45 2j68A1 TYR 225 H -0.10 0.47 -0.17 -0.55 8.29 7.93 2j68A1 TYR 225 HA -0.06 0.29 1.09 -0.75 4.56 5.12 2j68A1 TYR 225 HB2 -0.51 -0.02 -0.07 -0.04 3.06 2.42 2j68A1 TYR 225 HB3 -0.14 -0.02 0.00 -0.04 2.98 2.78 2j68A1 TYR 225 HD2 -0.69 0.04 -0.04 -0.04 7.15 6.42 2j68A1 TYR 225 HE2 -0.09 -0.02 -0.08 -0.04 6.85 6.62 2j68A1 ILE 226 H 0.07 0.36 0.07 -0.55 8.25 8.20 2j68A1 ILE 226 HA 0.09 0.22 0.98 -0.75 4.18 4.72 2j68A1 ILE 226 HB -0.01 0.01 0.14 -0.04 1.89 1.99 2j68A1 ILE 226 HG12 0.09 0.02 -0.10 -0.04 1.49 1.46 2j68A1 ILE 226 HG13 0.20 0.04 -0.47 -0.04 1.21 0.93 2j68A1 ILE 226 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2j68A1 ILE 226 HD13 0.21 -0.03 -0.15 -0.04 0.88 0.87 2j68A1 LYS 227 H 0.13 0.59 0.27 -0.55 8.42 8.85 2j68A1 LYS 227 HA 0.41 -0.09 0.39 -0.75 4.32 4.28 2j68A1 LYS 227 HB2 0.38 -0.05 0.09 -0.04 1.87 2.24 2j68A1 LYS 227 HB3 0.12 0.23 0.21 -0.04 1.79 2.31 2j68A1 LYS 227 HG2 0.05 0.03 -0.25 -0.04 1.46 1.25 2j68A1 LYS 227 HG3 0.05 -0.07 -0.01 -0.04 1.46 1.39 2j68A1 LYS 227 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 2j68A1 LYS 227 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 2j68A1 LYS 227 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2j68A1 LYS 227 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2j68A1 GLY 228 H 0.12 0.09 0.22 -0.55 8.43 8.31 2j68A1 GLY 228 HA2 0.04 -0.04 0.40 -0.51 4.01 3.90 2j68A1 GLY 228 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 2j68A1 ARG 229 H 0.07 0.35 -0.20 -0.55 8.46 8.13 2j68A1 ARG 229 HA 0.02 0.15 0.78 -0.75 4.34 4.53 2j68A1 ARG 229 HB2 0.06 0.00 -0.04 -0.04 1.90 1.88 2j68A1 ARG 229 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 2j68A1 ARG 229 HG2 0.06 0.22 -0.74 -0.04 1.67 1.17 2j68A1 ARG 229 HG3 0.07 0.13 -0.45 -0.04 1.67 1.37 2j68A1 ARG 229 HD2 0.03 -0.09 -0.08 -0.04 3.22 3.03 2j68A1 ARG 229 HD3 0.01 -0.00 -0.19 -0.04 3.22 3.00 2j68A1 GLY 230 H 0.05 -0.05 -0.08 -0.55 8.43 7.80 2j68A1 GLY 230 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 2j68A1 GLY 230 HA3 0.03 0.07 0.38 -0.51 4.01 3.98 2j68A1 LEU 231 H 0.06 0.06 0.04 -0.55 8.37 7.99 2j68A1 LEU 231 HA 0.06 0.27 0.90 -0.75 4.35 4.83 2j68A1 LEU 231 HB2 0.05 -0.08 -0.02 -0.04 1.64 1.54 2j68A1 LEU 231 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 2j68A1 LEU 231 HG 0.05 -0.03 -0.37 -0.04 1.64 1.26 2j68A1 LEU 231 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2j68A1 LEU 231 HD23 0.04 0.04 0.02 -0.04 0.89 0.95 2j68A1 THR 232 H 0.05 0.27 0.14 -0.55 8.28 8.18 2j68A1 THR 232 HA -0.13 0.17 0.91 -0.75 4.39 4.60 2j68A1 THR 232 HB -0.10 0.14 0.30 -0.04 4.32 4.62 2j68A1 THR 232 HG23 -0.92 -0.03 -0.11 -0.04 1.22 0.11 2j68A1 VAL 233 H -0.21 0.34 0.18 -0.55 8.24 8.00 2j68A1 VAL 233 HA -0.12 0.19 1.13 -0.75 4.13 4.57 2j68A1 VAL 233 HB -0.18 -0.03 -0.01 -0.04 2.12 1.86 2j68A1 VAL 233 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 2j68A1 VAL 233 HG23 -1.12 -0.02 -0.25 -0.04 0.95 -0.47 2j68A1 PHE 234 H 0.12 0.62 0.35 -0.55 8.34 8.88 2j68A1 PHE 234 HA -0.18 0.19 0.97 -0.75 4.62 4.85 2j68A1 PHE 234 HB2 -0.04 -0.11 0.15 -0.04 3.15 3.11 2j68A1 PHE 234 HB3 0.07 0.05 -0.03 -0.04 3.06 3.12 2j68A1 PHE 234 HD2 0.25 0.03 -0.02 -0.04 7.28 7.49 2j68A1 PHE 234 HE2 -0.09 0.04 -0.08 -0.04 7.38 7.21 2j68A1 PHE 234 HZ -0.10 0.01 -0.13 -0.04 7.32 7.07 2j68A1 PHE 235 H 0.04 0.39 0.16 -0.55 8.34 8.38 2j68A1 PHE 235 HA -0.04 0.16 0.83 -0.75 4.62 4.82 2j68A1 PHE 235 HB2 -0.23 -0.07 0.11 -0.04 3.15 2.92 2j68A1 PHE 235 HB3 -0.12 -0.05 -0.01 -0.04 3.06 2.84 2j68A1 PHE 235 HD2 -0.25 -0.02 -0.07 -0.04 7.28 6.91 2j68A1 PHE 235 HE2 -0.39 0.08 -0.07 -0.04 7.38 6.95 2j68A1 PHE 235 HZ -0.32 0.03 -0.04 -0.04 7.32 6.95 2j68A1 LEU 236 H -0.13 0.40 0.08 -0.55 8.37 8.17 2j68A1 LEU 236 HA -0.26 0.22 0.89 -0.75 4.35 4.44 2j68A1 LEU 236 HB2 -0.56 -0.09 0.07 -0.04 1.64 1.02 2j68A1 LEU 236 HB3 -0.60 -0.04 -0.08 -0.04 1.64 0.87 2j68A1 LEU 236 HG -0.43 0.08 -0.40 -0.04 1.64 0.84 2j68A1 LEU 236 HD13 -0.98 -0.01 -0.15 -0.04 0.93 -0.25 2j68A1 LEU 236 HD23 -1.23 0.02 -0.19 -0.04 0.89 -0.56 2j68A1 VAL 237 H -0.26 0.48 0.05 -0.55 8.24 7.95 2j68A1 VAL 237 HA -0.16 0.01 0.39 -0.75 4.13 3.62 2j68A1 VAL 237 HB -0.37 -0.06 0.09 -0.04 2.12 1.73 2j68A1 VAL 237 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.64 2j68A1 VAL 237 HG23 -0.83 0.02 -0.16 -0.04 0.95 -0.06 2j68A1 ASN 238 H -0.03 0.96 0.35 -0.55 8.53 9.26 2j68A1 ASN 238 HA 0.05 0.03 0.66 -0.75 4.76 4.74 2j68A1 ASN 238 HB2 -0.09 0.06 0.08 -0.04 2.88 2.88 2j68A1 ASN 238 HB3 0.01 0.21 0.15 -0.04 2.79 3.12 2j68A1 ASN 238 HD21 0.12 -0.16 0.10 -0.04 7.03 7.05 2j68A1 ASN 238 HD22 0.05 0.42 0.22 -0.04 7.74 8.39 2j68A1 ALA 239 H 0.13 -0.06 0.27 -0.55 8.40 8.19 2j68A1 ALA 239 HA 0.11 -0.10 0.49 -0.75 4.34 4.09 2j68A1 ALA 239 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 2j68A1 TRP 240 H 0.32 0.83 0.15 -0.55 7.97 8.73 2j68A1 TRP 240 HA 0.03 0.09 0.37 -0.75 4.62 4.35 2j68A1 TRP 240 HB2 0.00 0.09 0.08 -0.04 3.23 3.36 2j68A1 TRP 240 HB3 0.04 -0.03 -0.17 -0.04 3.23 3.03 2j68A1 TRP 240 HD1 0.04 0.02 -0.23 -0.04 7.22 7.01 2j68A1 TRP 240 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 2j68A1 TRP 240 HE3 -0.01 0.01 -0.02 -0.04 7.59 7.52 2j68A1 TRP 240 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 2j68A1 TRP 240 HZ3 0.09 0.03 -0.04 -0.04 7.13 7.17 2j68A1 TRP 240 HH2 0.08 0.12 0.03 -0.04 7.19 7.38 2j68A1 ASP 241 H 0.15 -0.02 -0.24 -0.55 8.40 7.75 2j68A1 ASP 241 HA -0.01 0.12 0.33 -0.75 4.63 4.32 2j68A1 ASP 241 HB2 0.03 0.09 0.01 -0.04 2.71 2.80 2j68A1 ASP 241 HB3 0.09 0.01 0.08 -0.04 2.70 2.83 2j68A1 GLN 242 H -0.03 0.27 -0.38 -0.55 8.47 7.79 2j68A1 GLN 242 HA -0.05 0.06 0.37 -0.75 4.36 3.99 2j68A1 GLN 242 HB2 -0.02 0.18 0.13 -0.04 2.15 2.39 2j68A1 GLN 242 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.97 2j68A1 GLN 242 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 2j68A1 GLN 242 HG3 0.01 -0.12 0.04 -0.04 2.39 2.27 2j68A1 GLN 242 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2j68A1 GLN 242 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2j68A1 VAL 243 H -0.31 0.36 -0.37 -0.55 8.24 7.37 2j68A1 VAL 243 HA -0.20 0.07 0.20 -0.75 4.13 3.45 2j68A1 VAL 243 HB -0.71 0.11 0.09 -0.04 2.12 1.56 2j68A1 VAL 243 HG13 -0.30 -0.01 -0.20 -0.04 0.97 0.41 2j68A1 VAL 243 HG23 -0.63 -0.00 0.01 -0.04 0.95 0.28 2j68A1 ARG 244 H -0.17 0.31 -0.28 -0.55 8.46 7.77 2j68A1 ARG 244 HA -0.09 0.10 0.60 -0.75 4.34 4.20 2j68A1 ARG 244 HB2 -0.04 0.00 0.18 -0.04 1.90 2.00 2j68A1 ARG 244 HB3 -0.08 -0.06 0.06 -0.04 1.80 1.67 2j68A1 ARG 244 HG2 -0.06 0.09 0.09 -0.04 1.67 1.75 2j68A1 ARG 244 HG3 -0.04 0.02 -0.09 -0.04 1.67 1.52 2j68A1 ARG 244 HD2 -0.02 0.34 0.13 -0.04 3.22 3.63 2j68A1 ARG 244 HD3 -0.01 -0.10 0.04 -0.04 3.22 3.10 2j68A1 GLU 245 H -0.07 0.45 -0.26 -0.55 8.60 8.17 2j68A1 GLU 245 HA -0.03 0.08 0.47 -0.75 4.29 4.06 2j68A1 GLU 245 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.19 2j68A1 GLU 245 HB3 -0.03 -0.06 0.10 -0.04 1.99 1.96 2j68A1 GLU 245 HG2 -0.04 0.35 0.08 -0.04 2.34 2.68 2j68A1 GLU 245 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 2j68A1 SER 246 H -0.05 0.07 -0.97 -0.55 8.46 6.97 2j68A1 SER 246 HA -0.03 0.18 0.77 -0.75 4.49 4.66 2j68A1 SER 246 HB2 -0.04 -0.00 -0.26 -0.04 3.95 3.61 2j68A1 SER 246 HB3 -0.05 0.08 -0.06 -0.04 3.93 3.85 2j68A1 LEU 247 H -0.03 0.26 -0.02 -0.55 8.37 8.04 2j68A1 LEU 247 HA -0.02 0.12 0.55 -0.75 4.35 4.25 2j68A1 LEU 247 HB2 -0.02 -0.02 -0.46 -0.04 1.64 1.10 2j68A1 LEU 247 HB3 -0.02 -0.12 -0.03 -0.04 1.64 1.42 2j68A1 LEU 247 HG -0.05 0.06 0.13 -0.04 1.64 1.74 2j68A1 LEU 247 HD13 -0.03 -0.04 -0.00 -0.04 0.93 0.82 2j68A1 LEU 247 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 2j68A1 ILE 248 H -0.01 0.10 0.11 -0.55 8.25 7.90 2j68A1 ILE 248 HA -0.01 0.10 0.35 -0.75 4.18 3.87 2j68A1 ILE 248 HB -0.01 -0.11 0.10 -0.04 1.89 1.83 2j68A1 ILE 248 HG12 -0.01 -0.06 0.16 -0.04 1.49 1.54 2j68A1 ILE 248 HG13 -0.01 0.00 0.07 -0.04 1.21 1.23 2j68A1 ILE 248 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.87 2j68A1 ILE 248 HD13 -0.01 0.03 0.04 -0.04 0.88 0.90 2j68A1 ASP 249 H -0.01 0.03 -0.19 -0.55 8.40 7.69 2j68A1 ASP 249 HA -0.01 0.32 0.85 -0.75 4.63 5.04 2j68A1 ASP 249 HB2 -0.00 0.09 -0.08 -0.04 2.71 2.68 2j68A1 ASP 249 HB3 -0.00 -0.09 0.12 -0.04 2.70 2.69 2j68A1 PRO 250 HA -0.02 0.08 0.47 -0.51 4.44 4.45 2j68A1 PRO 250 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 2j68A1 PRO 250 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 2j68A1 PRO 250 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2j68A1 PRO 250 HG3 -0.02 0.11 0.01 -0.04 2.03 2.09 2j68A1 PRO 250 HD2 -0.01 0.06 0.13 -0.04 3.68 3.82 2j68A1 PRO 250 HD3 -0.01 0.46 -0.10 -0.04 3.65 3.95 2j68A1 ASP 251 H -0.00 0.04 -0.86 -0.55 8.40 7.03 2j68A1 ASP 251 HA 0.00 0.22 0.84 -0.75 4.63 4.93 2j68A1 ASP 251 HB2 0.00 -0.00 -0.06 -0.04 2.71 2.61 2j68A1 ASP 251 HB3 0.00 0.00 0.15 -0.04 2.70 2.81 2j68A1 ASP 252 H -0.00 0.34 -0.24 -0.55 8.40 7.95 2j68A1 ASP 252 HA 0.01 0.18 0.86 -0.75 4.63 4.92 2j68A1 ASP 252 HB2 0.00 0.10 0.01 -0.04 2.71 2.78 2j68A1 ASP 252 HB3 -0.00 0.18 0.24 -0.04 2.70 3.07 2j68A1 VAL 253 H 0.02 0.30 0.01 -0.55 8.24 8.01 2j68A1 VAL 253 HA 0.02 0.07 0.30 -0.75 4.13 3.76 2j68A1 VAL 253 HB 0.03 0.04 0.02 -0.04 2.12 2.17 2j68A1 VAL 253 HG13 0.03 0.03 0.03 -0.04 0.97 1.02 2j68A1 VAL 253 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 2j68A1 GLU 254 H 0.02 0.06 -0.36 -0.55 8.60 7.77 2j68A1 GLU 254 HA 0.02 0.13 0.50 -0.75 4.29 4.19 2j68A1 GLU 254 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2j68A1 GLU 254 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2j68A1 GLU 254 HG2 0.01 0.04 0.00 -0.04 2.34 2.36 2j68A1 GLU 254 HG3 0.02 0.02 -0.00 -0.04 2.34 2.33 2j68A1 GLU 255 H 0.01 0.08 -0.02 -0.55 8.60 8.13 2j68A1 GLU 255 HA 0.01 0.06 0.37 -0.75 4.29 3.97 2j68A1 GLU 255 HB2 0.00 0.00 0.14 -0.04 2.09 2.20 2j68A1 GLU 255 HB3 -0.00 0.08 0.21 -0.04 1.99 2.24 2j68A1 GLU 255 HG2 -0.01 0.05 -0.33 -0.04 2.34 2.01 2j68A1 GLU 255 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31 2j68A1 LEU 256 H 0.00 0.62 -0.12 -0.55 8.37 8.32 2j68A1 LEU 256 HA -0.03 0.02 0.34 -0.75 4.35 3.93 2j68A1 LEU 256 HB2 -0.01 0.03 -0.02 -0.04 1.64 1.60 2j68A1 LEU 256 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 2j68A1 LEU 256 HG 0.03 0.01 -0.27 -0.04 1.64 1.36 2j68A1 LEU 256 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.69 2j68A1 LEU 256 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2j68A1 GLN 257 H 0.04 0.62 -0.09 -0.55 8.47 8.49 2j68A1 GLN 257 HA 0.10 -0.06 0.39 -0.75 4.36 4.04 2j68A1 GLN 257 HB2 0.06 -0.02 0.17 -0.04 2.15 2.32 2j68A1 GLN 257 HB3 0.04 0.21 0.28 -0.04 2.02 2.51 2j68A1 GLN 257 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.38 2j68A1 GLN 257 HG3 0.05 0.00 -0.36 -0.04 2.39 2.04 2j68A1 GLN 257 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 2j68A1 GLN 257 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 2j68A1 ALA 258 H 0.03 0.50 -0.29 -0.55 8.40 8.09 2j68A1 ALA 258 HA 0.04 -0.01 0.45 -0.75 4.34 4.06 2j68A1 ALA 258 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2j68A1 SER 259 H 0.00 0.57 0.01 -0.55 8.46 8.49 2j68A1 SER 259 HA 0.00 0.04 0.56 -0.75 4.49 4.33 2j68A1 SER 259 HB2 -0.06 0.04 0.15 -0.04 3.95 4.04 2j68A1 SER 259 HB3 -0.05 -0.01 0.03 -0.04 3.93 3.86 2j68A1 GLU 260 H 0.01 0.70 0.05 -0.55 8.60 8.81 2j68A1 GLU 260 HA 0.02 -0.02 0.35 -0.75 4.29 3.89 2j68A1 GLU 260 HB2 0.24 0.15 0.10 -0.04 2.09 2.55 2j68A1 GLU 260 HB3 0.73 -0.07 0.04 -0.04 1.99 2.65 2j68A1 GLU 260 HG2 -0.18 -0.06 -0.02 -0.04 2.34 2.04 2j68A1 GLU 260 HG3 0.05 0.29 -0.28 -0.04 2.34 2.36 2j68A1 ASN 261 H 0.10 0.62 -0.29 -0.55 8.53 8.41 2j68A1 ASN 261 HA 0.13 -0.05 0.41 -0.75 4.76 4.49 2j68A1 ASN 261 HB2 0.06 0.15 0.20 -0.04 2.88 3.24 2j68A1 ASN 261 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.75 2j68A1 ASN 261 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 2j68A1 ASN 261 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 2j68A1 ARG 262 H 0.05 0.51 -0.10 -0.55 8.46 8.37 2j68A1 ARG 262 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 2j68A1 ARG 262 HB2 0.02 0.19 0.31 -0.04 1.90 2.38 2j68A1 ARG 262 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 2j68A1 ARG 262 HG2 0.01 -0.05 0.09 -0.04 1.67 1.68 2j68A1 ARG 262 HG3 0.02 0.10 0.13 -0.04 1.67 1.88 2j68A1 ARG 262 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2j68A1 ARG 262 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 2j68A1 LEU 263 H 0.10 0.56 -0.19 -0.55 8.37 8.30 2j68A1 LEU 263 HA 0.08 0.03 0.46 -0.75 4.35 4.17 2j68A1 LEU 263 HB2 0.16 0.11 0.17 -0.04 1.64 2.04 2j68A1 LEU 263 HB3 0.46 -0.07 -0.03 -0.04 1.64 1.96 2j68A1 LEU 263 HG 0.05 0.02 0.02 -0.04 1.64 1.69 2j68A1 LEU 263 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 2j68A1 LEU 263 HD23 0.18 0.00 0.09 -0.04 0.89 1.12 2j68A1 ARG 264 H 0.24 0.74 0.04 -0.55 8.46 8.93 2j68A1 ARG 264 HA 0.34 -0.07 0.47 -0.75 4.34 4.33 2j68A1 ARG 264 HB2 0.14 0.11 0.17 -0.04 1.90 2.28 2j68A1 ARG 264 HB3 0.11 -0.08 0.05 -0.04 1.80 1.84 2j68A1 ARG 264 HG2 0.23 -0.11 0.02 -0.04 1.67 1.76 2j68A1 ARG 264 HG3 0.38 0.39 -0.08 -0.04 1.67 2.31 2j68A1 ARG 264 HD2 0.07 -0.00 -0.03 -0.04 3.22 3.22 2j68A1 ARG 264 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2j68A1 GLN 265 H 0.07 0.62 -0.18 -0.55 8.47 8.44 2j68A1 GLN 265 HA -0.01 -0.00 0.45 -0.75 4.36 4.05 2j68A1 GLN 265 HB2 -0.02 -0.05 0.11 -0.04 2.15 2.16 2j68A1 GLN 265 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2j68A1 GLN 265 HG2 0.03 0.29 0.18 -0.04 2.40 2.85 2j68A1 GLN 265 HG3 -0.00 -0.01 -0.10 -0.04 2.39 2.24 2j68A1 GLN 265 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.89 2j68A1 GLN 265 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2j68A1 VAL 266 H 0.03 0.36 -0.50 -0.55 8.24 7.58 2j68A1 VAL 266 HA -0.07 0.11 0.55 -0.75 4.13 3.95 2j68A1 VAL 266 HB -0.23 0.16 0.19 -0.04 2.12 2.20 2j68A1 VAL 266 HG13 -0.26 -0.02 -0.14 -0.04 0.97 0.51 2j68A1 VAL 266 HG23 -0.06 0.06 0.06 -0.04 0.95 0.96 2j68A1 PHE 267 H 0.10 0.39 0.02 -0.55 8.34 8.30 2j68A1 PHE 267 HA 0.01 0.04 0.38 -0.75 4.62 4.29 2j68A1 PHE 267 HB2 0.08 0.09 0.13 -0.04 3.15 3.41 2j68A1 PHE 267 HB3 0.06 -0.03 -0.05 -0.04 3.06 3.00 2j68A1 PHE 267 HD2 0.07 0.08 -0.04 -0.04 7.28 7.35 2j68A1 PHE 267 HE2 0.15 -0.03 -0.03 -0.04 7.38 7.43 2j68A1 PHE 267 HZ 0.12 0.09 -0.19 -0.04 7.32 7.29 2j68A1 ASN 268 H 0.10 0.58 -0.11 -0.55 8.53 8.55 2j68A1 ASN 268 HA -0.18 -0.03 0.38 -0.75 4.76 4.18 2j68A1 ASN 268 HB2 -0.23 0.08 0.12 -0.04 2.88 2.80 2j68A1 ASN 268 HB3 -0.13 0.07 0.09 -0.04 2.79 2.78 2j68A1 ASN 268 HD21 -0.22 -0.01 -0.07 -0.04 7.03 6.69 2j68A1 ASN 268 HD22 -0.16 0.08 -0.25 -0.04 7.74 7.37 2j68A1 ALA 269 H -0.05 0.40 -0.33 -0.55 8.40 7.88 2j68A1 ALA 269 HA -0.07 -0.02 0.37 -0.75 4.34 3.87 2j68A1 ALA 269 HB3 -0.05 0.06 0.15 -0.04 1.41 1.53 2j68A1 ASN 270 H -0.03 0.31 -0.41 -0.55 8.53 7.85 2j68A1 ASN 270 HA -0.02 0.17 0.84 -0.75 4.76 5.00 2j68A1 ASN 270 HB2 -0.04 0.03 0.08 -0.04 2.88 2.91 2j68A1 ASN 270 HB3 -0.00 -0.08 0.04 -0.04 2.79 2.70 2j68A1 ASN 270 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.85 2j68A1 ASN 270 HD22 -0.12 0.18 -0.03 -0.04 7.74 7.73 2j68A1 LEU 271 H 0.03 0.51 0.08 -0.55 8.37 8.44 2j68A1 LEU 271 HA 0.05 0.22 1.04 -0.75 4.35 4.90 2j68A1 LEU 271 HB2 0.09 0.03 -0.03 -0.04 1.64 1.69 2j68A1 LEU 271 HB3 -0.59 -0.03 -0.00 -0.04 1.64 0.97 2j68A1 LEU 271 HG -0.05 0.02 -0.14 -0.04 1.64 1.43 2j68A1 LEU 271 HD13 -0.18 -0.04 -0.08 -0.04 0.93 0.59 2j68A1 LEU 271 HD23 -0.93 0.03 -0.11 -0.04 0.89 -0.17 2j68A1 ALA 272 H -0.00 0.65 0.15 -0.55 8.40 8.65 2j68A1 ALA 272 HA 0.16 -0.04 0.38 -0.75 4.34 4.09 2j68A1 ALA 272 HB3 -0.12 0.01 0.09 -0.04 1.41 1.34 2j68A1 GLU 273 H -0.14 0.19 -0.31 -0.55 8.60 7.79 2j68A1 GLU 273 HA -0.17 0.01 0.27 -0.75 4.29 3.65 2j68A1 GLU 273 HB2 -0.25 0.02 0.03 -0.04 2.09 1.84 2j68A1 GLU 273 HB3 -0.61 0.07 -0.11 -0.04 1.99 1.30 2j68A1 GLU 273 HG2 -0.67 -0.00 -0.18 -0.04 2.34 1.44 2j68A1 GLU 273 HG3 -0.26 -0.03 0.04 -0.04 2.34 2.05 2j68A1 TYR 274 H -0.07 0.56 -0.61 -0.55 8.29 7.62 2j68A1 TYR 274 HA 0.03 0.11 0.83 -0.75 4.56 4.77 2j68A1 TYR 274 HB2 -0.05 0.07 0.08 -0.04 3.06 3.12 2j68A1 TYR 274 HB3 0.19 -0.02 0.18 -0.04 2.98 3.29 2j68A1 TYR 274 HD2 -0.10 0.01 0.03 -0.04 7.15 7.05 2j68A1 TYR 274 HE2 -0.03 0.05 0.01 -0.04 6.85 6.84 2j68A1 CYS 275 H 0.05 0.78 -0.14 -0.55 8.50 8.64 2j68A1 CYS 275 HA 0.04 0.26 0.96 -0.75 4.58 5.08 2j68A1 CYS 275 HB2 0.15 -0.06 0.20 -0.04 2.97 3.21 2j68A1 CYS 275 HB3 0.00 -0.10 -0.07 -0.04 2.97 2.76 2j68A1 THR 276 H 0.03 0.39 -0.06 -0.55 8.28 8.09 2j68A1 THR 276 HA 0.01 0.14 0.88 -0.75 4.39 4.67 2j68A1 THR 276 HB -0.00 -0.06 -0.25 -0.04 4.32 3.97 2j68A1 THR 276 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.86 2j68A1 VAL 277 H 0.01 0.94 0.13 -0.55 8.24 8.77 2j68A1 VAL 277 HA 0.02 0.15 0.88 -0.75 4.13 4.42 2j68A1 VAL 277 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 2j68A1 VAL 277 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 2j68A1 VAL 277 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2j68A1 GLU 278 H 0.02 0.19 0.05 -0.55 8.60 8.31 2j68A1 GLU 278 HA 0.01 0.04 0.34 -0.75 4.29 3.94 2j68A1 GLU 278 HB2 0.02 0.01 -0.09 -0.04 2.09 2.00 2j68A1 GLU 278 HB3 0.02 0.19 0.21 -0.04 1.99 2.37 2j68A1 GLU 278 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 2j68A1 GLU 278 HG3 0.01 -0.02 0.13 -0.04 2.34 2.42 2j68A1 GLY 279 H 0.00 0.09 -0.13 -0.55 8.43 7.85 2j68A1 GLY 279 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2j68A1 GLY 279 HA3 0.00 0.13 0.40 -0.51 4.01 4.03 2j68A1 GLN 280 H 0.01 0.46 -0.95 -0.55 8.47 7.45 2j68A1 GLN 280 HA 0.01 0.08 0.66 -0.75 4.36 4.35 2j68A1 GLN 280 HB2 0.01 0.07 0.07 -0.04 2.15 2.26 2j68A1 GLN 280 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 2j68A1 GLN 280 HG2 0.02 0.01 -0.02 -0.04 2.40 2.36 2j68A1 GLN 280 HG3 0.02 0.02 -0.20 -0.04 2.39 2.18 2j68A1 GLN 280 HE21 0.01 -0.04 0.09 -0.04 6.97 6.99 2j68A1 GLN 280 HE22 0.01 0.23 0.08 -0.04 7.69 7.97 2j68A1 ASN 281 H 0.01 0.16 0.20 -0.55 8.53 8.35 2j68A1 ASN 281 HA 0.01 0.19 0.88 -0.75 4.76 5.08 2j68A1 ASN 281 HB2 -0.00 0.05 0.09 -0.04 2.88 2.98 2j68A1 ASN 281 HB3 0.00 -0.01 0.21 -0.04 2.79 2.95 2j68A1 ASN 281 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.90 2j68A1 ASN 281 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2j68A1 ILE 282 H 0.02 0.64 0.17 -0.55 8.25 8.54 2j68A1 ILE 282 HA 0.02 0.20 0.89 -0.75 4.18 4.54 2j68A1 ILE 282 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 2j68A1 ILE 282 HG12 -0.04 -0.02 -0.24 -0.04 1.49 1.15 2j68A1 ILE 282 HG13 -0.04 0.05 -0.14 -0.04 1.21 1.04 2j68A1 ILE 282 HG23 0.02 0.02 -0.32 -0.04 0.93 0.61 2j68A1 ILE 282 HD13 0.00 0.04 -0.32 -0.04 0.88 0.57 2j68A1 TYR 283 H 0.12 0.18 -0.03 -0.55 8.29 8.01 2j68A1 TYR 283 HA -0.07 0.11 0.39 -0.75 4.56 4.23 2j68A1 TYR 283 HB2 -0.06 0.09 0.17 -0.04 3.06 3.22 2j68A1 TYR 283 HB3 -0.06 -0.05 0.13 -0.04 2.98 2.95 2j68A1 TYR 283 HD2 -0.09 0.05 -0.12 -0.04 7.15 6.94 2j68A1 TYR 283 HE2 -0.11 -0.01 -0.13 -0.04 6.85 6.56 2j68A1 ASP 284 H 0.09 0.14 -0.17 -0.55 8.40 7.92 2j68A1 ASP 284 HA -0.26 0.13 0.60 -0.75 4.63 4.34 2j68A1 ASP 284 HB2 -0.01 0.03 0.22 -0.04 2.71 2.90 2j68A1 ASP 284 HB3 0.07 -0.03 0.10 -0.04 2.70 2.80 2j68A1 GLU 285 H -0.15 0.53 -0.56 -0.55 8.60 7.88 2j68A1 GLU 285 HA 0.20 0.12 0.76 -0.75 4.29 4.62 2j68A1 GLU 285 HB2 0.00 0.16 0.03 -0.04 2.09 2.25 2j68A1 GLU 285 HB3 0.10 -0.02 0.12 -0.04 1.99 2.15 2j68A1 GLU 285 HG2 0.09 0.01 -0.01 -0.04 2.34 2.40 2j68A1 GLU 285 HG3 0.04 -0.11 -0.37 -0.04 2.34 1.87 2j68A1 ARG 286 H -0.39 0.21 0.22 -0.55 8.46 7.95 2j68A1 ARG 286 HA -0.04 0.15 0.90 -0.75 4.34 4.60 2j68A1 ARG 286 HB2 -0.23 0.04 0.15 -0.04 1.90 1.82 2j68A1 ARG 286 HB3 -0.18 0.03 0.16 -0.04 1.80 1.77 2j68A1 ARG 286 HG2 -0.22 -0.03 -0.40 -0.04 1.67 0.98 2j68A1 ARG 286 HG3 -0.20 -0.00 -0.05 -0.04 1.67 1.38 2j68A1 ARG 286 HD2 -0.78 0.12 -0.10 -0.04 3.22 2.42 2j68A1 ARG 286 HD3 -1.18 0.04 0.05 -0.04 3.22 2.09 2j68A1 VAL 287 H -0.76 0.39 0.35 -0.55 8.24 7.68 2j68A1 VAL 287 HA -0.36 0.36 1.10 -0.75 4.13 4.48 2j68A1 VAL 287 HB -0.96 -0.04 0.08 -0.04 2.12 1.16 2j68A1 VAL 287 HG13 -0.34 -0.03 -0.14 -0.04 0.97 0.41 2j68A1 VAL 287 HG23 -0.86 0.02 -0.04 -0.04 0.95 0.02 2j68A1 PHE 288 H -0.26 0.68 0.32 -0.55 8.34 8.53 2j68A1 PHE 288 HA -0.23 0.16 0.99 -0.75 4.62 4.78 2j68A1 PHE 288 HB2 -0.36 -0.04 -0.05 -0.04 3.15 2.66 2j68A1 PHE 288 HB3 -0.18 0.01 -0.17 -0.04 3.06 2.68 2j68A1 PHE 288 HD2 -0.06 -0.01 -0.23 -0.04 7.28 6.93 2j68A1 PHE 288 HE2 0.32 0.09 -0.27 -0.04 7.38 7.48 2j68A1 PHE 288 HZ 0.15 0.09 -0.30 -0.04 7.32 7.22 2j68A1 GLU 289 H -0.30 0.19 0.12 -0.55 8.60 8.06 2j68A1 GLU 289 HA -0.44 0.15 0.68 -0.75 4.29 3.93 2j68A1 GLU 289 HB2 -0.87 -0.02 0.14 -0.04 2.09 1.30 2j68A1 GLU 289 HB3 -2.11 -0.00 0.05 -0.04 1.99 -0.11 2j68A1 GLU 289 HG2 -1.49 0.02 -0.01 -0.04 2.34 0.83 2j68A1 GLU 289 HG3 -0.69 -0.03 0.00 -0.04 2.34 1.58 2j68A1 LEU 290 H -0.03 0.80 0.39 -0.55 8.37 8.99 2j68A1 LEU 290 HA 0.09 0.38 1.04 -0.75 4.35 5.10 2j68A1 LEU 290 HB2 -0.03 -0.04 -0.11 -0.04 1.64 1.42 2j68A1 LEU 290 HB3 0.18 -0.13 -0.05 -0.04 1.64 1.60 2j68A1 LEU 290 HG -0.21 0.15 -0.58 -0.04 1.64 0.96 2j68A1 LEU 290 HD13 -0.57 -0.01 -0.19 -0.04 0.93 0.12 2j68A1 LEU 290 HD23 -0.25 0.03 -0.34 -0.04 0.89 0.29 2j68A1 SER 291 H 0.32 0.59 0.17 -0.55 8.46 8.99 2j68A1 SER 291 HA 0.19 -0.06 0.96 -0.75 4.49 4.83 2j68A1 SER 291 HB2 0.20 0.05 0.05 -0.04 3.95 4.21 2j68A1 SER 291 HB3 0.16 0.14 0.31 -0.04 3.93 4.50 2j68A1 SER 292 H 0.25 0.13 0.05 -0.55 8.46 8.35 2j68A1 SER 292 HA 0.22 0.14 0.42 -0.75 4.49 4.52 2j68A1 SER 292 HB2 0.20 -0.04 0.06 -0.04 3.95 4.12 2j68A1 SER 292 HB3 0.23 0.16 -0.25 -0.04 3.93 4.02 2j68A1 ILE 293 H 0.09 0.02 -0.13 -0.55 8.25 7.68 2j68A1 ILE 293 HA 0.02 0.13 0.35 -0.75 4.18 3.93 2j68A1 ILE 293 HB 0.05 -0.02 0.09 -0.04 1.89 1.97 2j68A1 ILE 293 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 2j68A1 ILE 293 HG13 0.02 0.04 -0.05 -0.04 1.21 1.18 2j68A1 ILE 293 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 2j68A1 ILE 293 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 2j68A1 GLN 294 H 0.04 0.09 -0.34 -0.55 8.47 7.72 2j68A1 GLN 294 HA -0.00 0.15 0.59 -0.75 4.36 4.34 2j68A1 GLN 294 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 2j68A1 GLN 294 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 2j68A1 GLN 294 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 2j68A1 GLN 294 HG3 0.04 -0.14 -0.02 -0.04 2.39 2.23 2j68A1 GLN 294 HE21 0.05 0.05 0.00 -0.04 6.97 7.03 2j68A1 GLN 294 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 2j68A1 ALA 295 H -0.10 0.28 -0.05 -0.55 8.40 7.98 2j68A1 ALA 295 HA -0.19 0.09 0.48 -0.75 4.34 3.96 2j68A1 ALA 295 HB3 -0.75 -0.01 0.10 -0.04 1.41 0.72 2j68A1 LEU 296 H -0.16 0.64 0.02 -0.55 8.37 8.33 2j68A1 LEU 296 HA -0.13 0.09 0.27 -0.75 4.35 3.83 2j68A1 LEU 296 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 2j68A1 LEU 296 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.60 2j68A1 LEU 296 HG -0.04 0.02 -0.32 -0.04 1.64 1.26 2j68A1 LEU 296 HD13 -0.06 -0.01 -0.31 -0.04 0.93 0.51 2j68A1 LEU 296 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2j68A1 ARG 297 H -0.05 0.34 -0.24 -0.55 8.46 7.96 2j68A1 ARG 297 HA -0.03 0.01 0.30 -0.75 4.34 3.87 2j68A1 ARG 297 HB2 -0.02 0.05 0.15 -0.04 1.90 2.04 2j68A1 ARG 297 HB3 -0.02 0.08 0.11 -0.04 1.80 1.92 2j68A1 ARG 297 HG2 -0.01 0.02 -0.22 -0.04 1.67 1.42 2j68A1 ARG 297 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 2j68A1 ARG 297 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2j68A1 ARG 297 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2j68A1 ARG 298 H -0.06 0.41 -0.30 -0.55 8.46 7.96 2j68A1 ARG 298 HA -0.03 -0.01 0.45 -0.75 4.34 4.00 2j68A1 ARG 298 HB2 -0.07 0.12 0.13 -0.04 1.90 2.05 2j68A1 ARG 298 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.72 2j68A1 ARG 298 HG2 -0.02 -0.08 0.04 -0.04 1.67 1.57 2j68A1 ARG 298 HG3 -0.03 0.26 0.12 -0.04 1.67 1.98 2j68A1 ARG 298 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.13 2j68A1 ARG 298 HD3 -0.02 0.03 0.02 -0.04 3.22 3.22 2j68A1 ARG 299 H -0.08 0.52 -0.14 -0.55 8.46 8.22 2j68A1 ARG 299 HA -0.05 0.20 0.42 -0.75 4.34 4.16 2j68A1 ARG 299 HB2 -0.09 0.05 0.03 -0.04 1.90 1.85 2j68A1 ARG 299 HB3 -0.06 -0.02 0.13 -0.04 1.80 1.81 2j68A1 ARG 299 HG2 -0.12 0.03 0.02 -0.04 1.67 1.57 2j68A1 ARG 299 HG3 -0.13 0.02 0.03 -0.04 1.67 1.55 2j68A1 ARG 299 HD2 -0.05 -0.01 0.08 -0.04 3.22 3.20 2j68A1 ARG 299 HD3 -0.07 -0.08 0.02 -0.04 3.22 3.04 2j68A1 LEU 300 H -0.04 0.37 -0.60 -0.55 8.37 7.55 2j68A1 LEU 300 HA -0.02 0.13 0.66 -0.75 4.35 4.36 2j68A1 LEU 300 HB2 -0.02 0.16 0.07 -0.04 1.64 1.82 2j68A1 LEU 300 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.53 2j68A1 LEU 300 HG -0.04 0.28 -0.27 -0.04 1.64 1.57 2j68A1 LEU 300 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 2j68A1 LEU 300 HD23 -0.03 -0.00 -0.26 -0.04 0.89 0.56 2j68A1 LYS 301 H -0.02 0.31 -0.13 -0.55 8.42 8.02 2j68A1 LYS 301 HA -0.01 0.09 0.64 -0.75 4.32 4.29 2j68A1 LYS 301 HB2 -0.01 0.13 0.11 -0.04 1.87 2.05 2j68A1 LYS 301 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.78 2j68A1 LYS 301 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.40 2j68A1 LYS 301 HG3 -0.01 0.09 0.03 -0.04 1.46 1.52 2j68A1 LYS 301 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2j68A1 LYS 301 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 2j68A1 LYS 301 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2j68A1 LYS 301 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2j68A1 ASN 302 H -0.02 0.16 -0.50 -0.55 8.53 7.62 2j68A1 ASN 302 HA -0.01 0.07 0.35 -0.75 4.76 4.41 2j68A1 ASN 302 HB2 -0.01 0.19 0.21 -0.04 2.88 3.23 2j68A1 ASN 302 HB3 -0.01 -0.03 -0.23 -0.04 2.79 2.47 2j68A1 ASN 302 HD21 -0.01 0.04 -0.32 -0.04 7.03 6.70 2j68A1 ASN 302 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.60 2j68A1 PRO 303 HA -0.03 0.14 0.63 -0.51 4.44 4.67 2j68A1 PRO 303 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.25 2j68A1 PRO 303 HB3 -0.02 0.08 0.18 -0.04 2.02 2.22 2j68A1 PRO 303 HG2 -0.01 0.00 0.11 -0.04 2.03 2.09 2j68A1 PRO 303 HG3 -0.02 0.32 0.14 -0.04 2.03 2.43 2j68A1 PRO 303 HD2 -0.01 0.05 0.18 -0.04 3.68 3.85 2j68A1 PRO 303 HD3 -0.01 0.16 0.05 -0.04 3.65 3.81 2j68A1 GLN 304 H -0.01 0.13 -0.27 -0.55 8.47 7.77 2j68A1 GLN 304 HA -0.01 0.10 0.56 -0.75 4.36 4.25 2j68A1 GLN 304 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 2j68A1 GLN 304 HB3 -0.01 -0.01 0.17 -0.04 2.02 2.13 2j68A1 GLN 304 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 2j68A1 GLN 304 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2j68A1 GLN 304 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.85 2j68A1 GLN 304 HE22 -0.01 0.05 -0.13 -0.04 7.69 7.56 2j68A1 ALA 305 H -0.02 0.24 -0.85 -0.55 8.40 7.22 2j68A1 ALA 305 HA -0.01 -0.01 0.52 -0.75 4.34 4.09 2j68A1 ALA 305 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.37 2j68A1 ASP 306 H -0.01 0.14 0.18 -0.55 8.40 8.16 2j68A1 ASP 306 HA -0.00 -0.08 0.49 -0.75 4.63 4.28 2j68A1 ASP 306 HB2 -0.00 0.08 0.13 -0.04 2.71 2.89 2j68A1 ASP 306 HB3 -0.00 0.06 0.16 -0.04 2.70 2.88 2j68A1 LEU 307 H 0.00 -0.00 0.21 -0.55 8.37 8.03 2j68A1 LEU 307 HA -0.02 0.39 0.95 -0.75 4.35 4.92 2j68A1 LEU 307 HB2 0.03 -0.10 0.07 -0.04 1.64 1.60 2j68A1 LEU 307 HB3 0.01 -0.17 0.14 -0.04 1.64 1.58 2j68A1 LEU 307 HG -0.03 0.13 -0.07 -0.04 1.64 1.62 2j68A1 LEU 307 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 2j68A1 LEU 307 HD23 -0.10 0.06 -0.16 -0.04 0.89 0.66 2j68A1 ASP 308 H 0.02 0.06 -0.01 -0.55 8.40 7.92 2j68A1 ASP 308 HA 0.04 -0.10 0.41 -0.75 4.63 4.22 2j68A1 ASP 308 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 2j68A1 ASP 308 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 2j68A1 GLY 309 H 0.06 -0.00 0.22 -0.55 8.43 8.16 2j68A1 GLY 309 HA2 0.07 0.03 0.35 -0.51 4.01 3.94 2j68A1 GLY 309 HA3 0.05 0.29 0.84 -0.51 4.01 4.69 2j68A1 THR 310 H 0.09 0.37 0.10 -0.55 8.28 8.29 2j68A1 THR 310 HA 0.13 0.20 0.86 -0.75 4.39 4.83 2j68A1 THR 310 HB 0.09 -0.02 0.13 -0.04 4.32 4.49 2j68A1 THR 310 HG23 0.01 0.17 -0.13 -0.04 1.22 1.22 2j68A1 GLY 311 H 0.12 -0.02 0.05 -0.55 8.43 8.04 2j68A1 GLY 311 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 2j68A1 GLY 311 HA3 0.08 0.43 0.82 -0.51 4.01 4.83 2j68A1 PHE 312 H 0.47 0.07 -0.48 -0.55 8.34 7.84 2j68A1 PHE 312 HA 0.11 0.09 0.24 -0.75 4.62 4.31 2j68A1 PHE 312 HB2 0.01 -0.01 0.05 -0.04 3.15 3.17 2j68A1 PHE 312 HB3 -0.02 0.08 -0.09 -0.04 3.06 2.99 2j68A1 PHE 312 HD2 0.03 0.02 -0.14 -0.04 7.28 7.15 2j68A1 PHE 312 HE2 -0.01 -0.06 -0.18 -0.04 7.38 7.09 2j68A1 PHE 312 HZ 0.22 -0.02 -0.01 -0.04 7.32 7.47 2j68A1 PRO 313 HA -0.06 0.06 0.33 -0.51 4.44 4.27 2j68A1 PRO 313 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 2j68A1 PRO 313 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 2j68A1 PRO 313 HG2 0.04 -0.02 -0.22 -0.04 2.03 1.79 2j68A1 PRO 313 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 2j68A1 PRO 313 HD2 0.09 -0.06 -0.23 -0.04 3.68 3.43 2j68A1 PRO 313 HD3 0.17 0.15 -0.01 -0.04 3.65 3.92 2j68A1 LYS 314 H -0.02 0.06 -0.20 -0.55 8.42 7.71 2j68A1 LYS 314 HA -0.06 0.07 0.36 -0.75 4.32 3.93 2j68A1 LYS 314 HB2 0.02 -0.12 0.10 -0.04 1.87 1.83 2j68A1 LYS 314 HB3 0.04 0.10 -0.00 -0.04 1.79 1.88 2j68A1 LYS 314 HG2 0.15 0.10 0.02 -0.04 1.46 1.69 2j68A1 LYS 314 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 2j68A1 LYS 314 HD2 0.05 -0.09 0.03 -0.04 1.69 1.65 2j68A1 LYS 314 HD3 0.12 0.03 0.03 -0.04 1.68 1.81 2j68A1 LYS 314 HE2 0.08 0.08 0.03 -0.04 2.99 3.14 2j68A1 LYS 314 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 2j68A1 PHE 315 H -0.27 0.32 -0.26 -0.55 8.34 7.58 2j68A1 PHE 315 HA -2.30 0.09 0.34 -0.75 4.62 2.01 2j68A1 PHE 315 HB2 -0.98 -0.03 -0.08 -0.04 3.15 2.02 2j68A1 PHE 315 HB3 -0.59 0.05 0.08 -0.04 3.06 2.57 2j68A1 PHE 315 HD2 -0.66 -0.01 -0.11 -0.04 7.28 6.46 2j68A1 PHE 315 HE2 -0.49 0.02 -0.12 -0.04 7.38 6.74 2j68A1 PHE 315 HZ -0.19 0.02 -0.13 -0.04 7.32 6.98 2j68A1 MET 316 H -0.50 0.72 0.05 -0.55 8.47 8.19 2j68A1 MET 316 HA -1.24 0.01 0.31 -0.75 4.52 2.84 2j68A1 MET 316 HB2 -0.32 -0.01 0.01 -0.04 2.15 1.79 2j68A1 MET 316 HB3 -0.51 0.01 -0.10 -0.04 2.03 1.39 2j68A1 MET 316 HG2 -0.75 0.01 -0.03 -0.04 2.63 1.82 2j68A1 MET 316 HG3 -0.30 -0.03 -0.06 -0.04 2.56 2.13 2j68A1 MET 316 HE3 0.07 -0.03 -0.14 -0.04 2.10 1.95 2j68A1 ASP 317 H -0.32 0.58 -0.23 -0.55 8.40 7.89 2j68A1 ASP 317 HA -0.21 0.01 0.46 -0.75 4.63 4.14 2j68A1 ASP 317 HB2 -0.12 0.11 0.12 -0.04 2.71 2.78 2j68A1 ASP 317 HB3 -0.08 0.01 0.03 -0.04 2.70 2.62 2j68A1 SER 318 H -0.24 0.41 -0.18 -0.55 8.46 7.91 2j68A1 SER 318 HA 0.06 0.01 0.44 -0.75 4.49 4.26 2j68A1 SER 318 HB2 0.14 0.08 0.18 -0.04 3.95 4.30 2j68A1 SER 318 HB3 0.43 0.11 0.09 -0.04 3.93 4.52 2j68A1 LEU 319 H -0.52 0.47 -0.06 -0.55 8.37 7.72 2j68A1 LEU 319 HA -0.07 0.03 0.34 -0.75 4.35 3.89 2j68A1 LEU 319 HB2 -1.08 -0.01 0.01 -0.04 1.64 0.52 2j68A1 LEU 319 HB3 -0.96 0.04 0.05 -0.04 1.64 0.73 2j68A1 LEU 319 HG -0.23 0.01 -0.24 -0.04 1.64 1.14 2j68A1 LEU 319 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 2j68A1 LEU 319 HD23 -0.41 -0.01 -0.11 -0.04 0.89 0.32 2j68A1 ASN 320 H -0.41 0.65 -0.27 -0.55 8.53 7.95 2j68A1 ASN 320 HA 0.08 -0.02 0.40 -0.75 4.76 4.46 2j68A1 ASN 320 HB2 -0.30 0.01 0.09 -0.04 2.88 2.64 2j68A1 ASN 320 HB3 -0.13 0.11 0.21 -0.04 2.79 2.93 2j68A1 ASN 320 HD21 0.09 -0.00 -0.00 -0.04 7.03 7.07 2j68A1 ASN 320 HD22 0.30 -0.02 0.09 -0.04 7.74 8.07 2j68A1 THR 321 H -0.05 0.72 -0.01 -0.55 8.28 8.39 2j68A1 THR 321 HA -0.06 -0.05 0.31 -0.75 4.39 3.84 2j68A1 THR 321 HB 0.07 0.14 0.22 -0.04 4.32 4.71 2j68A1 THR 321 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 2j68A1 PHE 322 H 0.26 0.67 -0.08 -0.55 8.34 8.63 2j68A1 PHE 322 HA 0.09 -0.01 0.36 -0.75 4.62 4.31 2j68A1 PHE 322 HB2 0.24 0.02 0.08 -0.04 3.15 3.45 2j68A1 PHE 322 HB3 0.22 0.04 0.16 -0.04 3.06 3.44 2j68A1 PHE 322 HD2 0.18 -0.03 -0.04 -0.04 7.28 7.35 2j68A1 PHE 322 HE2 0.19 0.03 -0.08 -0.04 7.38 7.48 2j68A1 PHE 322 HZ 0.17 0.14 0.12 -0.04 7.32 7.71 2j68A1 LEU 323 H 0.23 0.61 -0.03 -0.55 8.37 8.64 2j68A1 LEU 323 HA 0.04 -0.01 0.51 -0.75 4.35 4.14 2j68A1 LEU 323 HB2 -0.06 0.10 0.22 -0.04 1.64 1.86 2j68A1 LEU 323 HB3 -0.68 -0.02 0.03 -0.04 1.64 0.93 2j68A1 LEU 323 HG 0.30 0.10 0.07 -0.04 1.64 2.07 2j68A1 LEU 323 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2j68A1 LEU 323 HD23 0.53 -0.02 -0.04 -0.04 0.89 1.31 2j68A1 THR 324 H -0.03 0.72 0.11 -0.55 8.28 8.52 2j68A1 THR 324 HA 0.10 0.08 0.64 -0.75 4.39 4.46 2j68A1 THR 324 HB 0.04 -0.03 0.03 -0.04 4.32 4.32 2j68A1 THR 324 HG23 -0.17 -0.01 -0.06 -0.04 1.22 0.95 2j68A1 ARG 325 H -0.06 0.75 -0.01 -0.55 8.46 8.60 2j68A1 ARG 325 HA 0.03 0.20 1.07 -0.75 4.34 4.89 2j68A1 ARG 325 HB2 -0.16 0.08 0.12 -0.04 1.90 1.90 2j68A1 ARG 325 HB3 -0.24 -0.03 0.20 -0.04 1.80 1.69 2j68A1 ARG 325 HG2 -1.49 0.07 -0.13 -0.04 1.67 0.07 2j68A1 ARG 325 HG3 -0.42 -0.06 -0.13 -0.04 1.67 1.03 2j68A1 ARG 325 HD2 -0.33 -0.01 0.03 -0.04 3.22 2.87 2j68A1 ARG 325 HD3 -0.92 0.02 0.04 -0.04 3.22 2.32 2j68A1 GLU 326 H -0.04 0.14 -0.23 -0.55 8.60 7.93 2j68A1 GLU 326 HA -0.01 0.13 0.85 -0.75 4.29 4.50 2j68A1 GLU 326 HB2 -0.19 0.31 0.30 -0.04 2.09 2.47 2j68A1 GLU 326 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.88 2j68A1 GLU 326 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2j68A1 GLU 326 HG3 0.00 0.02 -0.45 -0.04 2.34 1.87 2j68A1 ARG 327 H -0.24 0.68 0.36 -0.55 8.46 8.70 2j68A1 ARG 327 HA -0.11 0.09 0.44 -0.75 4.34 4.01 2j68A1 ARG 327 HB2 0.02 0.12 0.30 -0.04 1.90 2.30 2j68A1 ARG 327 HB3 -0.03 -0.01 0.13 -0.04 1.80 1.84 2j68A1 ARG 327 HG2 -1.07 0.07 -0.01 -0.04 1.67 0.62 2j68A1 ARG 327 HG3 -0.15 -0.01 0.08 -0.04 1.67 1.54 2j68A1 ARG 327 HD2 -0.36 -0.13 -0.10 -0.04 3.22 2.59 2j68A1 ARG 327 HD3 -0.54 0.00 0.03 -0.04 3.22 2.66 2j68A1 ALA 328 H 0.07 0.36 -0.04 -0.55 8.40 8.25 2j68A1 ALA 328 HA -0.04 0.06 0.41 -0.75 4.34 4.01 2j68A1 ALA 328 HB3 0.17 0.05 0.09 -0.04 1.41 1.67 2j68A1 ILE 329 H 0.06 0.10 -0.38 -0.55 8.25 7.49 2j68A1 ILE 329 HA 0.10 0.01 0.34 -0.75 4.18 3.88 2j68A1 ILE 329 HB 0.05 0.11 -0.01 -0.04 1.89 2.00 2j68A1 ILE 329 HG12 0.15 -0.03 -0.13 -0.04 1.49 1.44 2j68A1 ILE 329 HG13 0.11 0.11 -0.05 -0.04 1.21 1.35 2j68A1 ILE 329 HG23 0.11 -0.00 -0.16 -0.04 0.93 0.84 2j68A1 ILE 329 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 2j68A1 ALA 330 H 0.01 0.57 -0.10 -0.55 8.40 8.33 2j68A1 ALA 330 HA -0.01 -0.05 0.34 -0.75 4.34 3.87 2j68A1 ALA 330 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 2j68A1 GLU 331 H -0.05 0.52 -0.24 -0.55 8.60 8.29 2j68A1 GLU 331 HA -0.11 0.06 0.42 -0.75 4.29 3.91 2j68A1 GLU 331 HB2 -0.10 0.14 0.19 -0.04 2.09 2.29 2j68A1 GLU 331 HB3 -0.10 -0.09 -0.03 -0.04 1.99 1.73 2j68A1 GLU 331 HG2 -0.14 -0.12 -0.13 -0.04 2.34 1.91 2j68A1 GLU 331 HG3 -0.13 0.15 -0.07 -0.04 2.34 2.26 2j68A1 LEU 332 H 0.01 0.95 0.04 -0.55 8.37 8.82 2j68A1 LEU 332 HA -0.02 -0.05 0.42 -0.75 4.35 3.95 2j68A1 LEU 332 HB2 0.15 0.11 0.19 -0.04 1.64 2.05 2j68A1 LEU 332 HB3 0.18 -0.12 -0.02 -0.04 1.64 1.63 2j68A1 LEU 332 HG 0.01 0.13 0.05 -0.04 1.64 1.79 2j68A1 LEU 332 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.80 2j68A1 LEU 332 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 2j68A1 ARG 333 H 0.06 1.09 0.03 -0.55 8.46 9.09 2j68A1 ARG 333 HA -0.58 -0.09 0.35 -0.75 4.34 3.26 2j68A1 ARG 333 HB2 0.05 -0.01 0.04 -0.04 1.90 1.93 2j68A1 ARG 333 HB3 -0.07 0.22 0.11 -0.04 1.80 2.01 2j68A1 ARG 333 HG2 -0.19 -0.01 -0.14 -0.04 1.67 1.29 2j68A1 ARG 333 HG3 -0.35 -0.08 0.05 -0.04 1.67 1.25 2j68A1 ARG 333 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2j68A1 ARG 333 HD3 -0.06 0.06 -0.01 -0.04 3.22 3.17 2j68A1 GLN 334 H -0.12 0.54 -0.36 -0.55 8.47 7.98 2j68A1 GLN 334 HA -0.19 -0.00 0.46 -0.75 4.36 3.87 2j68A1 GLN 334 HB2 -0.15 0.32 0.24 -0.04 2.15 2.52 2j68A1 GLN 334 HB3 -0.19 -0.16 0.03 -0.04 2.02 1.65 2j68A1 GLN 334 HG2 -0.25 -0.05 0.26 -0.04 2.40 2.32 2j68A1 GLN 334 HG3 -0.17 0.14 0.15 -0.04 2.39 2.47 2j68A1 GLN 334 HE21 -0.19 -0.05 0.03 -0.04 6.97 6.72 2j68A1 GLN 334 HE22 -0.15 0.16 -0.03 -0.04 7.69 7.63 2j68A1 VAL 335 H -0.11 0.50 -0.05 -0.55 8.24 8.02 2j68A1 VAL 335 HA -0.09 -0.07 0.40 -0.75 4.13 3.62 2j68A1 VAL 335 HB -0.07 0.18 0.16 -0.04 2.12 2.36 2j68A1 VAL 335 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.77 2j68A1 VAL 335 HG23 -0.06 0.05 0.08 -0.04 0.95 0.97 2j68A1 ARG 336 H -0.19 0.51 -0.25 -0.55 8.46 7.97 2j68A1 ARG 336 HA -0.12 -0.05 0.37 -0.75 4.34 3.79 2j68A1 ARG 336 HB2 -0.34 0.00 0.06 -0.04 1.90 1.57 2j68A1 ARG 336 HB3 -0.36 0.20 0.15 -0.04 1.80 1.75 2j68A1 ARG 336 HG2 -0.16 -0.06 -0.11 -0.04 1.67 1.30 2j68A1 ARG 336 HG3 -0.13 -0.07 -0.03 -0.04 1.67 1.40 2j68A1 ARG 336 HD2 -0.13 -0.04 0.00 -0.04 3.22 3.01 2j68A1 ARG 336 HD3 -0.37 0.00 0.00 -0.04 3.22 2.81 2j68A1 THR 337 H -0.19 0.62 -0.03 -0.55 8.28 8.13 2j68A1 THR 337 HA -0.13 -0.02 0.37 -0.75 4.39 3.85 2j68A1 THR 337 HB -0.20 0.17 0.21 -0.04 4.32 4.47 2j68A1 THR 337 HG23 -0.18 -0.03 -0.14 -0.04 1.22 0.82 2j68A1 LEU 338 H -0.13 0.72 -0.09 -0.55 8.37 8.32 2j68A1 LEU 338 HA -0.04 -0.06 0.44 -0.75 4.35 3.93 2j68A1 LEU 338 HB2 -0.10 0.07 0.08 -0.04 1.64 1.65 2j68A1 LEU 338 HB3 -0.05 0.14 0.09 -0.04 1.64 1.79 2j68A1 LEU 338 HG 0.05 -0.06 -0.12 -0.04 1.64 1.47 2j68A1 LEU 338 HD13 0.14 -0.04 -0.03 -0.04 0.93 0.96 2j68A1 LEU 338 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 2j68A1 ALA 339 H -0.06 0.67 -0.14 -0.55 8.40 8.32 2j68A1 ALA 339 HA -0.01 -0.04 0.45 -0.75 4.34 3.98 2j68A1 ALA 339 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2j68A1 ARG 340 H -0.06 0.74 -0.04 -0.55 8.46 8.54 2j68A1 ARG 340 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 2j68A1 ARG 340 HB2 -0.07 0.14 0.11 -0.04 1.90 2.03 2j68A1 ARG 340 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.66 2j68A1 ARG 340 HG2 -0.05 -0.08 0.01 -0.04 1.67 1.50 2j68A1 ARG 340 HG3 -0.08 0.28 0.02 -0.04 1.67 1.85 2j68A1 ARG 340 HD2 -0.10 0.02 -0.09 -0.04 3.22 3.01 2j68A1 ARG 340 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.06 2j68A1 LEU 341 H -0.03 0.57 -0.23 -0.55 8.37 8.13 2j68A1 LEU 341 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2j68A1 LEU 341 HB2 0.02 0.20 0.21 -0.04 1.64 2.03 2j68A1 LEU 341 HB3 0.04 -0.14 -0.02 -0.04 1.64 1.48 2j68A1 LEU 341 HG -0.06 0.22 0.04 -0.04 1.64 1.80 2j68A1 LEU 341 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 2j68A1 LEU 341 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 2j68A1 ALA 342 H 0.02 0.64 -0.05 -0.55 8.40 8.47 2j68A1 ALA 342 HA 0.09 -0.09 0.37 -0.75 4.34 3.95 2j68A1 ALA 342 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2j68A1 CYS 343 H 0.01 0.73 -0.19 -0.55 8.50 8.50 2j68A1 CYS 343 HA 0.00 -0.05 0.37 -0.75 4.58 4.14 2j68A1 CYS 343 HB2 -0.01 0.08 0.11 -0.04 2.97 3.11 2j68A1 CYS 343 HB3 -0.01 0.11 0.18 -0.04 2.97 3.21 2j68A1 ASN 344 H 0.02 0.79 -0.05 -0.55 8.53 8.74 2j68A1 ASN 344 HA 0.02 -0.03 0.42 -0.75 4.76 4.42 2j68A1 ASN 344 HB2 0.02 0.06 0.15 -0.04 2.88 3.08 2j68A1 ASN 344 HB3 0.02 -0.07 -0.00 -0.04 2.79 2.70 2j68A1 ASN 344 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.86 2j68A1 ASN 344 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.55 2j68A1 HIS 345 H 0.13 0.71 -0.01 -0.55 8.41 8.70 2j68A1 HIS 345 HA 0.02 -0.01 0.38 -0.75 4.63 4.26 2j68A1 HIS 345 HB2 0.02 -0.00 0.12 -0.04 3.26 3.35 2j68A1 HIS 345 HB3 0.01 0.06 0.13 -0.04 3.20 3.36 2j68A1 HIS 345 HD2 0.03 -0.01 0.11 -0.04 6.97 7.06 2j68A1 HIS 345 HE1 0.03 0.12 0.08 -0.04 7.75 7.93 2j68A1 THR 346 H 0.03 0.56 -0.22 -0.55 8.28 8.09 2j68A1 THR 346 HA -0.15 -0.04 0.36 -0.75 4.39 3.80 2j68A1 THR 346 HB -0.02 0.13 0.19 -0.04 4.32 4.57 2j68A1 THR 346 HG23 -0.05 -0.03 -0.12 -0.04 1.22 0.98 2j68A1 ARG 347 H -0.01 0.75 0.09 -0.55 8.46 8.74 2j68A1 ARG 347 HA -0.03 -0.05 0.42 -0.75 4.34 3.93 2j68A1 ARG 347 HB2 -0.01 0.19 0.19 -0.04 1.90 2.23 2j68A1 ARG 347 HB3 0.00 0.00 0.23 -0.04 1.80 2.00 2j68A1 ARG 347 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 2j68A1 ARG 347 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.62 2j68A1 ARG 347 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2j68A1 ARG 347 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2j68A1 GLU 348 H 0.02 0.70 -0.00 -0.55 8.60 8.77 2j68A1 GLU 348 HA 0.01 -0.02 0.40 -0.75 4.29 3.92 2j68A1 GLU 348 HB2 0.08 0.08 0.09 -0.04 2.09 2.30 2j68A1 GLU 348 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 2j68A1 GLU 348 HG2 0.03 -0.05 0.03 -0.04 2.34 2.30 2j68A1 GLU 348 HG3 0.03 0.04 0.11 -0.04 2.34 2.48 2j68A1 ALA 349 H -0.02 0.59 -0.12 -0.55 8.40 8.31 2j68A1 ALA 349 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 2j68A1 ALA 349 HB3 -0.13 0.04 0.16 -0.04 1.41 1.44 2j68A1 VAL 350 H -0.05 0.62 -0.09 -0.55 8.24 8.17 2j68A1 VAL 350 HA -0.04 -0.03 0.48 -0.75 4.13 3.78 2j68A1 VAL 350 HB -0.06 0.20 0.20 -0.04 2.12 2.42 2j68A1 VAL 350 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 2j68A1 VAL 350 HG23 -0.07 0.03 0.07 -0.04 0.95 0.93 2j68A1 ALA 351 H -0.02 0.57 0.01 -0.55 8.40 8.41 2j68A1 ALA 351 HA -0.01 -0.05 0.40 -0.75 4.34 3.92 2j68A1 ALA 351 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2j68A1 ARG 352 H 0.00 0.40 -0.58 -0.55 8.46 7.73 2j68A1 ARG 352 HA 0.02 0.06 0.71 -0.75 4.34 4.38 2j68A1 ARG 352 HB2 0.03 0.21 0.19 -0.04 1.90 2.29 2j68A1 ARG 352 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.73 2j68A1 ARG 352 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 2j68A1 ARG 352 HG3 0.03 0.04 -0.04 -0.04 1.67 1.67 2j68A1 ARG 352 HD2 0.07 0.02 -0.02 -0.04 3.22 3.24 2j68A1 ARG 352 HD3 0.06 -0.07 -0.04 -0.04 3.22 3.12 2j68A1 ARG 353 H -0.00 0.33 0.09 -0.55 8.46 8.32 2j68A1 ARG 353 HA 0.01 0.11 0.61 -0.75 4.34 4.32 2j68A1 ARG 353 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 2j68A1 ARG 353 HB3 -0.02 -0.03 0.21 -0.04 1.80 1.92 2j68A1 ARG 353 HG2 0.00 -0.08 -0.31 -0.04 1.67 1.24 2j68A1 ARG 353 HG3 0.01 -0.05 -0.08 -0.04 1.67 1.51 2j68A1 ARG 353 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2j68A1 ARG 353 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2j68A1 ILE 354 H -0.01 0.47 0.12 -0.55 8.25 8.28 2j68A1 ILE 354 HA 0.05 -0.06 0.35 -0.75 4.18 3.76 2j68A1 ILE 354 HB 0.04 0.12 0.09 -0.04 1.89 2.09 2j68A1 ILE 354 HG12 -0.08 0.22 0.10 -0.04 1.49 1.69 2j68A1 ILE 354 HG13 -0.19 -0.03 -0.01 -0.04 1.21 0.93 2j68A1 ILE 354 HG23 0.26 -0.03 -0.08 -0.04 0.93 1.04 2j68A1 ILE 354 HD13 -0.13 -0.04 0.02 -0.04 0.88 0.68 2j68A1 PRO 355 HA 0.05 -0.05 0.45 -0.51 4.44 4.38 2j68A1 PRO 355 HB2 0.03 0.09 0.06 -0.04 2.28 2.41 2j68A1 PRO 355 HB3 0.04 -0.06 0.13 -0.04 2.02 2.09 2j68A1 PRO 355 HG2 0.03 0.26 -0.06 -0.04 2.03 2.22 2j68A1 PRO 355 HG3 0.03 0.12 0.12 -0.04 2.03 2.25 2j68A1 PRO 355 HD2 0.02 0.04 -0.49 -0.04 3.68 3.21 2j68A1 PRO 355 HD3 0.05 0.02 0.04 -0.04 3.65 3.72 2j68A1 LEU 356 H 0.02 0.40 -0.16 -0.55 8.37 8.09 2j68A1 LEU 356 HA 0.02 -0.03 0.52 -0.75 4.35 4.11 2j68A1 LEU 356 HB2 0.02 0.09 0.16 -0.04 1.64 1.86 2j68A1 LEU 356 HB3 0.01 -0.12 0.11 -0.04 1.64 1.60 2j68A1 LEU 356 HG 0.02 0.35 0.17 -0.04 1.64 2.14 2j68A1 LEU 356 HD13 0.02 -0.04 0.01 -0.04 0.93 0.87 2j68A1 LEU 356 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 2j68A1 LEU 357 H 0.03 0.57 -0.27 -0.55 8.37 8.16 2j68A1 LEU 357 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 2j68A1 LEU 357 HB2 0.05 0.27 0.19 -0.04 1.64 2.11 2j68A1 LEU 357 HB3 0.04 -0.16 0.01 -0.04 1.64 1.48 2j68A1 LEU 357 HG 0.03 0.13 -0.13 -0.04 1.64 1.63 2j68A1 LEU 357 HD13 0.07 -0.04 -0.00 -0.04 0.93 0.91 2j68A1 LEU 357 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 2j68A1 GLU 358 H 0.03 0.33 -0.21 -0.55 8.60 8.20 2j68A1 GLU 358 HA 0.02 -0.02 0.54 -0.75 4.29 4.07 2j68A1 GLU 358 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 2j68A1 GLU 358 HB3 0.01 -0.10 0.05 -0.04 1.99 1.90 2j68A1 GLU 358 HG2 0.03 0.13 0.09 -0.04 2.34 2.56 2j68A1 GLU 358 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 2j68A1 GLN 359 H 0.01 0.21 -0.05 -0.55 8.47 8.09 2j68A1 GLN 359 HA 0.01 -0.10 0.38 -0.75 4.36 3.89 2j68A1 GLN 359 HB2 0.01 0.16 0.06 -0.04 2.15 2.33 2j68A1 GLN 359 HB3 0.01 -0.13 0.01 -0.04 2.02 1.87 2j68A1 GLN 359 HG2 0.01 0.12 0.15 -0.04 2.40 2.65 2j68A1 GLN 359 HG3 0.01 0.07 0.04 -0.04 2.39 2.47 2j68A1 GLN 359 HE21 0.01 -0.04 0.01 -0.04 6.97 6.90 2j68A1 GLN 359 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.55 2j68A1 ASP 360 H 0.00 -0.02 0.22 -0.55 8.40 8.05 2j68A1 ASP 360 HA 0.00 0.29 0.73 -0.75 4.63 4.90 2j68A1 ASP 360 HB2 0.00 -0.14 0.16 -0.04 2.71 2.70 2j68A1 ASP 360 HB3 0.00 -0.05 0.16 -0.04 2.70 2.77 2j68A1 VAL 361 H 0.00 0.25 0.18 -0.55 8.24 8.12 2j68A1 VAL 361 HA -0.00 0.12 0.34 -0.75 4.13 3.83 2j68A1 VAL 361 HB -0.00 -0.07 0.10 -0.04 2.12 2.11 2j68A1 VAL 361 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 2j68A1 VAL 361 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 2j68A1 ASN 362 H -0.00 0.09 -0.17 -0.55 8.53 7.91 2j68A1 ASN 362 HA -0.01 0.07 0.44 -0.75 4.76 4.52 2j68A1 ASN 362 HB2 -0.00 -0.04 0.09 -0.04 2.88 2.89 2j68A1 ASN 362 HB3 -0.00 0.04 0.01 -0.04 2.79 2.80 2j68A1 ASN 362 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 2j68A1 ASN 362 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 2j68A1 GLU 363 H -0.00 0.10 -0.06 -0.55 8.60 8.09 2j68A1 GLU 363 HA -0.00 0.03 0.44 -0.75 4.29 4.00 2j68A1 GLU 363 HB2 0.00 -0.07 0.17 -0.04 2.09 2.15 2j68A1 GLU 363 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 2j68A1 GLU 363 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 2j68A1 GLU 363 HG3 0.00 0.09 -0.04 -0.04 2.34 2.35 2j68A1 LEU 364 H -0.00 0.40 -0.52 -0.55 8.37 7.70 2j68A1 LEU 364 HA -0.00 0.12 0.50 -0.75 4.35 4.21 2j68A1 LEU 364 HB2 -0.00 0.08 -0.09 -0.04 1.64 1.59 2j68A1 LEU 364 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.67 2j68A1 LEU 364 HG 0.00 0.13 -0.04 -0.04 1.64 1.69 2j68A1 LEU 364 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2j68A1 LEU 364 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 2j68A1 LYS 365 H -0.01 0.62 0.18 -0.55 8.42 8.66 2j68A1 LYS 365 HA -0.03 -0.01 0.42 -0.75 4.32 3.94 2j68A1 LYS 365 HB2 -0.01 0.07 0.12 -0.04 1.87 2.00 2j68A1 LYS 365 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 2j68A1 LYS 365 HG2 -0.02 -0.03 0.09 -0.04 1.46 1.46 2j68A1 LYS 365 HG3 -0.01 0.13 0.09 -0.04 1.46 1.63 2j68A1 LYS 365 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2j68A1 LYS 365 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2j68A1 LYS 365 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.95 2j68A1 LYS 365 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.95 2j68A1 LYS 366 H -0.01 0.40 -0.50 -0.55 8.42 7.75 2j68A1 LYS 366 HA -0.01 -0.01 0.46 -0.75 4.32 4.01 2j68A1 LYS 366 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 2j68A1 LYS 366 HB3 -0.01 0.17 0.14 -0.04 1.79 2.05 2j68A1 LYS 366 HG2 -0.00 0.05 -0.11 -0.04 1.46 1.36 2j68A1 LYS 366 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 2j68A1 LYS 366 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 2j68A1 LYS 366 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2j68A1 LYS 366 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.94 2j68A1 LYS 366 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.90 2j68A1 ARG 367 H -0.01 0.42 -0.06 -0.55 8.46 8.26 2j68A1 ARG 367 HA -0.00 0.03 0.49 -0.75 4.34 4.11 2j68A1 ARG 367 HB2 -0.00 0.09 0.33 -0.04 1.90 2.28 2j68A1 ARG 367 HB3 0.00 0.02 0.14 -0.04 1.80 1.91 2j68A1 ARG 367 HG2 0.00 0.08 0.14 -0.04 1.67 1.85 2j68A1 ARG 367 HG3 0.00 -0.10 0.16 -0.04 1.67 1.69 2j68A1 ARG 367 HD2 0.00 -0.09 0.05 -0.04 3.22 3.14 2j68A1 ARG 367 HD3 0.00 -0.04 0.11 -0.04 3.22 3.25 2j68A1 ILE 368 H -0.03 0.64 0.01 -0.55 8.25 8.32 2j68A1 ILE 368 HA -0.07 0.07 0.46 -0.75 4.18 3.90 2j68A1 ILE 368 HB -0.05 -0.01 0.15 -0.04 1.89 1.94 2j68A1 ILE 368 HG12 -0.06 -0.00 0.02 -0.04 1.49 1.41 2j68A1 ILE 368 HG13 -0.03 0.13 -0.00 -0.04 1.21 1.27 2j68A1 ILE 368 HG23 -0.13 -0.02 -0.15 -0.04 0.93 0.59 2j68A1 ILE 368 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 2j68A1 ASP 369 H -0.04 0.64 -0.05 -0.55 8.40 8.40 2j68A1 ASP 369 HA -0.06 -0.07 0.42 -0.75 4.63 4.16 2j68A1 ASP 369 HB2 -0.02 0.20 0.17 -0.04 2.71 3.02 2j68A1 ASP 369 HB3 -0.02 -0.09 0.06 -0.04 2.70 2.61 2j68A1 SER 370 H -0.02 0.29 -0.72 -0.55 8.46 7.46 2j68A1 SER 370 HA -0.01 -0.05 0.43 -0.75 4.49 4.10 2j68A1 SER 370 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 2j68A1 SER 370 HB3 -0.01 0.60 0.29 -0.04 3.93 4.77 2j68A1 VAL 371 H -0.03 0.57 -0.25 -0.55 8.24 7.98 2j68A1 VAL 371 HA 0.04 0.14 0.93 -0.75 4.13 4.49 2j68A1 VAL 371 HB 0.18 -0.19 0.15 -0.04 2.12 2.22 2j68A1 VAL 371 HG13 0.06 0.06 -0.07 -0.04 0.97 0.97 2j68A1 VAL 371 HG23 -0.08 0.06 0.10 -0.04 0.95 0.99 2j68A1 GLU 372 H -0.05 0.40 -0.14 -0.55 8.60 8.26 2j68A1 GLU 372 HA -0.09 -0.03 0.38 -0.75 4.29 3.80 2j68A1 GLU 372 HB2 -0.06 0.03 0.17 -0.04 2.09 2.19 2j68A1 GLU 372 HB3 -0.02 0.14 0.11 -0.04 1.99 2.18 2j68A1 GLU 372 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 2j68A1 GLU 372 HG3 0.00 -0.06 -0.19 -0.04 2.34 2.06 2j68A1 PRO 373 HA 0.03 0.02 0.49 -0.51 4.44 4.48 2j68A1 PRO 373 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 2j68A1 PRO 373 HB3 0.02 0.01 0.07 -0.04 2.02 2.07 2j68A1 PRO 373 HG2 0.03 0.02 0.00 -0.04 2.03 2.04 2j68A1 PRO 373 HG3 0.01 0.09 0.03 -0.04 2.03 2.13 2j68A1 PRO 373 HD2 0.01 0.08 -0.47 -0.04 3.68 3.26 2j68A1 PRO 373 HD3 0.01 0.13 0.01 -0.04 3.65 3.75 2j68A1 GLU 374 H 0.09 0.54 -0.18 -0.55 8.60 8.50 2j68A1 GLU 374 HA 0.03 0.02 0.53 -0.75 4.29 4.12 2j68A1 GLU 374 HB2 0.19 0.08 0.15 -0.04 2.09 2.46 2j68A1 GLU 374 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 2j68A1 GLU 374 HG2 0.07 0.06 0.18 -0.04 2.34 2.61 2j68A1 GLU 374 HG3 0.06 -0.00 0.03 -0.04 2.34 2.39 2j68A1 PHE 375 H 0.37 0.50 -0.02 -0.55 8.34 8.65 2j68A1 PHE 375 HA -0.05 0.02 0.42 -0.75 4.62 4.26 2j68A1 PHE 375 HB2 -0.01 0.13 0.16 -0.04 3.15 3.38 2j68A1 PHE 375 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 2j68A1 PHE 375 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.22 2j68A1 PHE 375 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2j68A1 PHE 375 HZ 0.02 0.10 -0.24 -0.04 7.32 7.16 2j68A1 ASN 376 H 0.13 0.56 -0.10 -0.55 8.53 8.58 2j68A1 ASN 376 HA 0.06 -0.01 0.37 -0.75 4.76 4.42 2j68A1 ASN 376 HB2 0.04 0.13 0.10 -0.04 2.88 3.11 2j68A1 ASN 376 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 2j68A1 ASN 376 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2j68A1 ASN 376 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 2j68A1 LYS 377 H 0.02 0.39 -0.46 -0.55 8.42 7.83 2j68A1 LYS 377 HA 0.01 -0.01 0.40 -0.75 4.32 3.97 2j68A1 LYS 377 HB2 -0.03 0.34 0.25 -0.04 1.87 2.39 2j68A1 LYS 377 HB3 -0.02 -0.09 0.02 -0.04 1.79 1.65 2j68A1 LYS 377 HG2 0.00 -0.09 0.07 -0.04 1.46 1.41 2j68A1 LYS 377 HG3 0.01 0.32 0.16 -0.04 1.46 1.91 2j68A1 LYS 377 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 2j68A1 LYS 377 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.59 2j68A1 LYS 377 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2j68A1 LYS 377 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 2j68A1 LEU 378 H -0.09 0.54 -0.08 -0.55 8.37 8.19 2j68A1 LEU 378 HA -0.17 -0.01 0.48 -0.75 4.35 3.90 2j68A1 LEU 378 HB2 -0.20 0.23 0.23 -0.04 1.64 1.86 2j68A1 LEU 378 HB3 -0.23 -0.10 0.08 -0.04 1.64 1.34 2j68A1 LEU 378 HG -0.34 0.19 0.07 -0.04 1.64 1.52 2j68A1 LEU 378 HD13 -0.61 -0.02 0.00 -0.04 0.93 0.26 2j68A1 LEU 378 HD23 -1.12 -0.02 0.03 -0.04 0.89 -0.26 2j68A1 THR 379 H -0.01 0.55 -0.19 -0.55 8.28 8.08 2j68A1 THR 379 HA -0.00 -0.04 0.43 -0.75 4.39 4.02 2j68A1 THR 379 HB 0.02 0.21 0.10 -0.04 4.32 4.61 2j68A1 THR 379 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 2j68A1 GLY 380 H 0.02 0.38 -0.53 -0.55 8.43 7.76 2j68A1 GLY 380 HA2 0.04 0.01 0.52 -0.51 4.01 4.07 2j68A1 GLY 380 HA3 0.04 0.09 0.36 -0.51 4.01 3.98 2j68A1 ILE 381 H 0.07 0.49 -0.13 -0.55 8.25 8.13 2j68A1 ILE 381 HA 0.27 0.03 0.55 -0.75 4.18 4.28 2j68A1 ILE 381 HB 0.18 0.11 0.17 -0.04 1.89 2.31 2j68A1 ILE 381 HG12 0.09 0.24 0.21 -0.04 1.49 1.99 2j68A1 ILE 381 HG13 0.21 -0.04 0.11 -0.04 1.21 1.46 2j68A1 ILE 381 HG23 0.43 -0.01 0.02 -0.04 0.93 1.32 2j68A1 ILE 381 HD13 0.13 -0.01 0.01 -0.04 0.88 0.96 2j68A1 ARG 382 H 0.01 0.52 0.00 -0.55 8.46 8.43 2j68A1 ARG 382 HA -0.16 0.00 0.33 -0.75 4.34 3.76 2j68A1 ARG 382 HB2 -0.09 0.05 0.11 -0.04 1.90 1.93 2j68A1 ARG 382 HB3 -0.04 0.12 0.08 -0.04 1.80 1.92 2j68A1 ARG 382 HG2 -0.17 -0.02 0.12 -0.04 1.67 1.55 2j68A1 ARG 382 HG3 -0.13 -0.04 -0.04 -0.04 1.67 1.41 2j68A1 ARG 382 HD2 -0.05 -0.00 -0.11 -0.04 3.22 3.02 2j68A1 ARG 382 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 2j68A1 ASP 383 H 0.04 0.22 -0.78 -0.55 8.40 7.33 2j68A1 ASP 383 HA 0.00 0.09 0.81 -0.75 4.63 4.78 2j68A1 ASP 383 HB2 0.04 0.11 0.17 -0.04 2.71 2.98 2j68A1 ASP 383 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 2j68A1 GLU 384 H 0.12 0.71 0.12 -0.55 8.60 9.01 2j68A1 GLU 384 HA 0.13 -0.00 0.48 -0.75 4.29 4.14 2j68A1 GLU 384 HB2 0.29 0.18 0.36 -0.04 2.09 2.89 2j68A1 GLU 384 HB3 0.59 -0.05 0.02 -0.04 1.99 2.51 2j68A1 GLU 384 HG2 0.10 -0.01 0.12 -0.04 2.34 2.51 2j68A1 GLU 384 HG3 0.11 -0.01 0.04 -0.04 2.34 2.44 2j68A1 PHE 385 H 0.15 0.66 -0.18 -0.55 8.34 8.42 2j68A1 PHE 385 HA -0.38 0.06 0.54 -0.75 4.62 4.09 2j68A1 PHE 385 HB2 -0.76 -0.00 0.03 -0.04 3.15 2.39 2j68A1 PHE 385 HB3 -0.29 0.07 -0.02 -0.04 3.06 2.78 2j68A1 PHE 385 HD2 -0.46 0.01 -0.09 -0.04 7.28 6.70 2j68A1 PHE 385 HE2 0.08 0.01 -0.02 -0.04 7.38 7.41 2j68A1 PHE 385 HZ 0.31 0.09 -0.01 -0.04 7.32 7.67 2j68A1 GLN 386 H -0.02 0.24 -0.36 -0.55 8.47 7.78 2j68A1 GLN 386 HA -0.20 0.02 0.44 -0.75 4.36 3.87 2j68A1 GLN 386 HB2 -0.06 0.18 0.21 -0.04 2.15 2.44 2j68A1 GLN 386 HB3 -0.04 0.06 0.21 -0.04 2.02 2.21 2j68A1 GLN 386 HG2 -0.05 -0.03 -0.14 -0.04 2.40 2.13 2j68A1 GLN 386 HG3 -0.06 -0.06 0.08 -0.04 2.39 2.31 2j68A1 GLN 386 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2j68A1 GLN 386 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.58 2j68A1 LYS 387 H -0.04 0.57 -0.20 -0.55 8.42 8.20 2j68A1 LYS 387 HA -0.05 0.01 0.39 -0.75 4.32 3.91 2j68A1 LYS 387 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 2j68A1 LYS 387 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.72 2j68A1 LYS 387 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 2j68A1 LYS 387 HG3 0.01 0.18 0.07 -0.04 1.46 1.68 2j68A1 LYS 387 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2j68A1 LYS 387 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2j68A1 LYS 387 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2j68A1 LYS 387 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.92 2j68A1 GLU 388 H -0.04 0.40 -0.07 -0.55 8.60 8.34 2j68A1 GLU 388 HA -0.07 -0.03 0.28 -0.75 4.29 3.72 2j68A1 GLU 388 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 2j68A1 GLU 388 HB3 -0.13 0.11 0.11 -0.04 1.99 2.04 2j68A1 GLU 388 HG2 -0.11 0.01 -0.30 -0.04 2.34 1.90 2j68A1 GLU 388 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 2j68A1 ILE 389 H -0.34 0.53 -0.46 -0.55 8.25 7.42 2j68A1 ILE 389 HA -0.31 -0.02 0.45 -0.75 4.18 3.54 2j68A1 ILE 389 HB -0.26 0.17 0.27 -0.04 1.89 2.03 2j68A1 ILE 389 HG12 -0.38 -0.07 0.05 -0.04 1.49 1.05 2j68A1 ILE 389 HG13 -1.20 0.23 0.06 -0.04 1.21 0.26 2j68A1 ILE 389 HG23 -0.02 -0.04 -0.05 -0.04 0.93 0.77 2j68A1 ILE 389 HD13 -0.15 -0.04 -0.06 -0.04 0.88 0.59 2j68A1 ILE 390 H -0.14 0.71 0.11 -0.55 8.25 8.38 2j68A1 ILE 390 HA -0.13 -0.03 0.52 -0.75 4.18 3.79 2j68A1 ILE 390 HB -0.07 0.12 0.20 -0.04 1.89 2.11 2j68A1 ILE 390 HG12 -0.04 -0.06 0.07 -0.04 1.49 1.42 2j68A1 ILE 390 HG13 -0.07 0.14 0.15 -0.04 1.21 1.39 2j68A1 ILE 390 HG23 -0.05 -0.03 -0.04 -0.04 0.93 0.77 2j68A1 ILE 390 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 2j68A1 ASN 391 H -0.12 0.69 -0.06 -0.55 8.53 8.49 2j68A1 ASN 391 HA -0.09 0.01 0.49 -0.75 4.76 4.41 2j68A1 ASN 391 HB2 -0.08 0.08 -0.02 -0.04 2.88 2.82 2j68A1 ASN 391 HB3 -0.06 -0.04 0.09 -0.04 2.79 2.74 2j68A1 ASN 391 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.84 2j68A1 ASN 391 HD22 -0.03 -0.00 -0.20 -0.04 7.74 7.47 2j68A1 THR 392 H -0.25 0.38 -0.64 -0.55 8.28 7.23 2j68A1 THR 392 HA -0.27 0.07 0.73 -0.75 4.39 4.17 2j68A1 THR 392 HB -0.45 0.30 0.25 -0.04 4.32 4.38 2j68A1 THR 392 HG23 -0.59 -0.04 -0.04 -0.04 1.22 0.52 2j68A1 ARG 393 H -0.42 0.35 0.13 -0.55 8.46 7.97 2j68A1 ARG 393 HA -1.12 0.05 0.48 -0.75 4.34 2.99 2j68A1 ARG 393 HB2 -0.10 -0.00 0.11 -0.04 1.90 1.87 2j68A1 ARG 393 HB3 -0.21 0.08 0.16 -0.04 1.80 1.79 2j68A1 ARG 393 HG2 -0.14 0.15 0.31 -0.04 1.67 1.95 2j68A1 ARG 393 HG3 -0.14 0.03 -0.05 -0.04 1.67 1.47 2j68A1 ARG 393 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2j68A1 ARG 393 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2j68A1 ASP 394 H -0.18 0.61 -0.02 -0.55 8.40 8.25 2j68A1 ASP 394 HA -0.06 0.01 0.30 -0.75 4.63 4.13 2j68A1 ASP 394 HB2 -0.08 0.03 0.11 -0.04 2.71 2.74 2j68A1 ASP 394 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.59 2j68A1 THR 395 H -0.14 0.35 -0.32 -0.55 8.28 7.63 2j68A1 THR 395 HA -0.03 -0.01 0.37 -0.75 4.39 3.97 2j68A1 THR 395 HB -0.14 0.10 0.18 -0.04 4.32 4.42 2j68A1 THR 395 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 2j68A1 GLN 396 H -0.25 0.58 -0.33 -0.55 8.47 7.92 2j68A1 GLN 396 HA -0.04 0.00 0.52 -0.75 4.36 4.09 2j68A1 GLN 396 HB2 -0.43 0.34 0.22 -0.04 2.15 2.25 2j68A1 GLN 396 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.96 2j68A1 GLN 396 HG2 0.19 -0.01 0.02 -0.04 2.40 2.56 2j68A1 GLN 396 HG3 0.06 -0.08 0.01 -0.04 2.39 2.33 2j68A1 GLN 396 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.88 2j68A1 GLN 396 HE22 0.03 -0.06 -0.15 -0.04 7.69 7.47 2j68A1 ALA 397 H -0.17 1.04 0.14 -0.55 8.40 8.86 2j68A1 ALA 397 HA -0.09 -0.05 0.40 -0.75 4.34 3.84 2j68A1 ALA 397 HB3 -0.62 -0.00 0.04 -0.04 1.41 0.78 2j68A1 ARG 398 H 0.03 0.26 -0.93 -0.55 8.46 7.27 2j68A1 ARG 398 HA 0.28 0.08 0.72 -0.75 4.34 4.66 2j68A1 ARG 398 HB2 0.15 0.10 0.05 -0.04 1.90 2.16 2j68A1 ARG 398 HB3 0.07 0.08 0.21 -0.04 1.80 2.12 2j68A1 ARG 398 HG2 0.08 -0.03 -0.13 -0.04 1.67 1.55 2j68A1 ARG 398 HG3 0.11 -0.04 0.00 -0.04 1.67 1.71 2j68A1 ARG 398 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2j68A1 ARG 398 HD3 0.07 -0.00 -0.04 -0.04 3.22 3.21 2j68A1 THR 399 H 0.06 0.65 0.23 -0.55 8.28 8.66 2j68A1 THR 399 HA 0.09 -0.02 0.37 -0.75 4.39 4.08 2j68A1 THR 399 HB 0.05 0.06 0.18 -0.04 4.32 4.57 2j68A1 THR 399 HG23 0.07 -0.02 -0.02 -0.04 1.22 1.21 2j68A1 ILE 400 H 0.12 0.58 -0.35 -0.55 8.25 8.06 2j68A1 ILE 400 HA 0.26 0.06 0.57 -0.75 4.18 4.32 2j68A1 ILE 400 HB 0.16 0.06 0.06 -0.04 1.89 2.13 2j68A1 ILE 400 HG12 0.08 -0.02 0.03 -0.04 1.49 1.54 2j68A1 ILE 400 HG13 0.09 0.11 0.05 -0.04 1.21 1.42 2j68A1 ILE 400 HG23 0.38 -0.02 -0.13 -0.04 0.93 1.11 2j68A1 ILE 400 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 2j68A1 SER 401 H 0.21 0.33 -0.16 -0.55 8.46 8.29 2j68A1 SER 401 HA 0.20 -0.07 0.40 -0.75 4.49 4.27 2j68A1 SER 401 HB2 0.23 0.15 0.24 -0.04 3.95 4.52 2j68A1 SER 401 HB3 0.15 -0.02 0.10 -0.04 3.93 4.12 2j68A1 GLU 402 H 0.17 0.58 -0.37 -0.55 8.60 8.42 2j68A1 GLU 402 HA 0.12 0.00 0.42 -0.75 4.29 4.08 2j68A1 GLU 402 HB2 0.12 0.20 0.10 -0.04 2.09 2.47 2j68A1 GLU 402 HB3 0.09 -0.05 0.00 -0.04 1.99 1.99 2j68A1 GLU 402 HG2 0.12 0.21 -0.06 -0.04 2.34 2.57 2j68A1 GLU 402 HG3 0.09 -0.05 -0.14 -0.04 2.34 2.19 2j68A1 SER 403 H 0.22 0.46 -0.11 -0.55 8.46 8.48 2j68A1 SER 403 HA 0.20 -0.03 0.35 -0.75 4.49 4.26 2j68A1 SER 403 HB2 0.28 0.08 0.21 -0.04 3.95 4.48 2j68A1 SER 403 HB3 0.58 0.11 0.24 -0.04 3.93 4.81 2j68A1 PHE 404 H 0.27 0.65 -0.13 -0.55 8.34 8.58 2j68A1 PHE 404 HA -1.11 0.02 0.49 -0.75 4.62 3.26 2j68A1 PHE 404 HB2 -1.00 0.01 0.07 -0.04 3.15 2.18 2j68A1 PHE 404 HB3 -0.25 0.10 0.18 -0.04 3.06 3.05 2j68A1 PHE 404 HD2 -1.19 0.03 -0.02 -0.04 7.28 6.06 2j68A1 PHE 404 HE2 -0.18 0.03 -0.09 -0.04 7.38 7.09 2j68A1 PHE 404 HZ -0.11 -0.13 -0.16 -0.04 7.32 6.88 2j68A1 ARG 405 H 0.11 0.72 0.03 -0.55 8.46 8.76 2j68A1 ARG 405 HA -0.13 -0.08 0.32 -0.75 4.34 3.69 2j68A1 ARG 405 HB2 0.10 0.07 0.14 -0.04 1.90 2.17 2j68A1 ARG 405 HB3 0.07 0.11 0.21 -0.04 1.80 2.15 2j68A1 ARG 405 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 2j68A1 ARG 405 HG3 0.08 -0.11 -0.08 -0.04 1.67 1.51 2j68A1 ARG 405 HD2 0.12 -0.01 0.01 -0.04 3.22 3.30 2j68A1 ARG 405 HD3 0.33 0.01 0.01 -0.04 3.22 3.53 2j68A1 SER 406 H 0.02 0.91 -0.09 -0.55 8.46 8.76 2j68A1 SER 406 HA -0.02 -0.04 0.41 -0.75 4.49 4.10 2j68A1 SER 406 HB2 0.04 -0.05 0.06 -0.04 3.95 3.97 2j68A1 SER 406 HB3 0.07 0.13 0.10 -0.04 3.93 4.19 2j68A1 TYR 407 H -0.02 0.54 -0.23 -0.55 8.29 8.03 2j68A1 TYR 407 HA -0.08 -0.03 0.43 -0.75 4.56 4.14 2j68A1 TYR 407 HB2 -0.09 0.10 0.18 -0.04 3.06 3.21 2j68A1 TYR 407 HB3 -0.55 0.06 0.28 -0.04 2.98 2.73 2j68A1 TYR 407 HD2 -0.17 -0.01 -0.05 -0.04 7.15 6.88 2j68A1 TYR 407 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 2j68A1 VAL 408 H -0.42 0.78 0.06 -0.55 8.24 8.11 2j68A1 VAL 408 HA -0.34 -0.00 0.36 -0.75 4.13 3.39 2j68A1 VAL 408 HB -0.35 0.06 0.13 -0.04 2.12 1.92 2j68A1 VAL 408 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.60 2j68A1 VAL 408 HG23 -1.10 0.06 -0.02 -0.04 0.95 -0.14 2j68A1 LEU 409 H -0.17 0.55 -0.14 -0.55 8.37 8.06 2j68A1 LEU 409 HA -0.11 -0.03 0.37 -0.75 4.35 3.83 2j68A1 LEU 409 HB2 -0.07 0.17 0.19 -0.04 1.64 1.89 2j68A1 LEU 409 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 2j68A1 LEU 409 HG -0.08 0.08 0.09 -0.04 1.64 1.69 2j68A1 LEU 409 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2j68A1 LEU 409 HD23 -0.06 -0.04 -0.10 -0.04 0.89 0.65 2j68A1 ASN 410 H -0.11 0.66 -0.02 -0.55 8.53 8.51 2j68A1 ASN 410 HA -0.06 -0.05 0.38 -0.75 4.76 4.28 2j68A1 ASN 410 HB2 -0.04 0.06 0.16 -0.04 2.88 3.02 2j68A1 ASN 410 HB3 -0.11 0.11 0.10 -0.04 2.79 2.85 2j68A1 ASN 410 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 2j68A1 ASN 410 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2j68A1 LEU 411 H -0.24 0.53 -0.51 -0.55 8.37 7.61 2j68A1 LEU 411 HA -0.15 -0.01 0.43 -0.75 4.35 3.86 2j68A1 LEU 411 HB2 -0.21 0.31 0.20 -0.04 1.64 1.89 2j68A1 LEU 411 HB3 -0.02 -0.11 0.01 -0.04 1.64 1.48 2j68A1 LEU 411 HG -0.86 0.14 -0.03 -0.04 1.64 0.84 2j68A1 LEU 411 HD13 -0.17 -0.03 -0.02 -0.04 0.93 0.68 2j68A1 LEU 411 HD23 -0.27 -0.02 0.01 -0.04 0.89 0.57 2j68A1 GLY 412 H -0.09 0.71 -0.19 -0.55 8.43 8.31 2j68A1 GLY 412 HA2 -0.02 -0.03 0.44 -0.51 4.01 3.88 2j68A1 GLY 412 HA3 -0.06 0.10 0.34 -0.51 4.01 3.87 2j68A1 ASN 413 H -0.02 0.42 -0.25 -0.55 8.53 8.13 2j68A1 ASN 413 HA 0.02 0.05 0.51 -0.75 4.76 4.57 2j68A1 ASN 413 HB2 -0.01 0.20 0.14 -0.04 2.88 3.17 2j68A1 ASN 413 HB3 0.01 -0.04 0.10 -0.04 2.79 2.81 2j68A1 ASN 413 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2j68A1 ASN 413 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2j68A1 THR 414 H 0.05 0.39 -0.38 -0.55 8.28 7.79 2j68A1 THR 414 HA 0.05 0.18 1.00 -0.75 4.39 4.87 2j68A1 THR 414 HB 0.08 -0.09 0.05 -0.04 4.32 4.33 2j68A1 THR 414 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.19 2j68A1 PHE 415 H 0.20 0.28 -0.06 -0.55 8.34 8.20 2j68A1 PHE 415 HA 0.07 0.02 0.33 -0.75 4.62 4.28 2j68A1 PHE 415 HB2 -0.04 0.07 0.15 -0.04 3.15 3.29 2j68A1 PHE 415 HB3 -0.05 0.03 0.13 -0.04 3.06 3.13 2j68A1 PHE 415 HD2 -0.15 -0.00 -0.03 -0.04 7.28 7.05 2j68A1 PHE 415 HE2 -0.38 -0.00 -0.05 -0.04 7.38 6.91 2j68A1 PHE 415 HZ -0.49 0.02 -0.04 -0.04 7.32 6.76 2j68A1 GLU 416 H 0.08 0.18 -0.22 -0.55 8.60 8.10 2j68A1 GLU 416 HA -0.16 0.05 0.36 -0.75 4.29 3.78 2j68A1 GLU 416 HB2 0.02 -0.01 0.07 -0.04 2.09 2.14 2j68A1 GLU 416 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 2j68A1 GLU 416 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 2j68A1 GLU 416 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 2j68A1 ASN 417 H 0.02 0.16 -0.10 -0.55 8.53 8.07 2j68A1 ASN 417 HA 0.02 0.02 0.38 -0.75 4.76 4.42 2j68A1 ASN 417 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 2j68A1 ASN 417 HB3 0.05 0.11 0.15 -0.04 2.79 3.06 2j68A1 ASN 417 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2j68A1 ASN 417 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2j68A1 ASP 418 H 0.06 0.52 -0.15 -0.55 8.40 8.29 2j68A1 ASP 418 HA 0.25 -0.04 0.49 -0.75 4.63 4.58 2j68A1 ASP 418 HB2 0.18 0.08 0.09 -0.04 2.71 3.02 2j68A1 ASP 418 HB3 0.34 -0.06 0.00 -0.04 2.70 2.94 2j68A1 PHE 419 H -0.18 1.06 0.06 -0.55 8.34 8.73 2j68A1 PHE 419 HA -0.26 -0.08 0.32 -0.75 4.62 3.85 2j68A1 PHE 419 HB2 -1.36 -0.03 0.06 -0.04 3.15 1.78 2j68A1 PHE 419 HB3 -0.41 0.11 0.11 -0.04 3.06 2.84 2j68A1 PHE 419 HD2 -0.13 -0.02 -0.01 -0.04 7.28 7.08 2j68A1 PHE 419 HE2 0.10 -0.05 -0.02 -0.04 7.38 7.37 2j68A1 PHE 419 HZ 0.06 -0.04 -0.02 -0.04 7.32 7.28 2j68A1 LEU 420 H -0.01 0.21 -0.70 -0.55 8.37 7.32 2j68A1 LEU 420 HA -0.18 0.05 0.65 -0.75 4.35 4.12 2j68A1 LEU 420 HB2 -0.04 -0.09 0.05 -0.04 1.64 1.52 2j68A1 LEU 420 HB3 -0.01 0.15 0.20 -0.04 1.64 1.94 2j68A1 LEU 420 HG -0.04 0.03 -0.36 -0.04 1.64 1.23 2j68A1 LEU 420 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2j68A1 LEU 420 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.79 2j68A1 ARG 421 H 0.04 0.37 0.18 -0.55 8.46 8.50 2j68A1 ARG 421 HA -0.06 -0.07 0.38 -0.75 4.34 3.84 2j68A1 ARG 421 HB2 0.16 -0.01 0.26 -0.04 1.90 2.27 2j68A1 ARG 421 HB3 -0.16 -0.09 0.02 -0.04 1.80 1.53 2j68A1 ARG 421 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 2j68A1 ARG 421 HG3 0.07 0.22 0.07 -0.04 1.67 1.98 2j68A1 ARG 421 HD2 0.11 -0.03 0.01 -0.04 3.22 3.27 2j68A1 ARG 421 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.13 2j68A1 TYR 422 H 0.40 0.42 0.04 -0.55 8.29 8.59 2j68A1 TYR 422 HA -0.02 -0.05 0.52 -0.75 4.56 4.26 2j68A1 TYR 422 HB2 0.03 0.09 -0.02 -0.04 3.06 3.12 2j68A1 TYR 422 HB3 0.02 -0.11 0.02 -0.04 2.98 2.86 2j68A1 TYR 422 HD2 0.13 0.09 0.01 -0.04 7.15 7.34 2j68A1 TYR 422 HE2 0.12 0.01 -0.14 -0.04 6.85 6.80 2j68A1 GLN 423 H -0.03 0.01 -0.03 -0.55 8.47 7.88 2j68A1 GLN 423 HA -0.27 0.37 0.88 -0.75 4.36 4.58 2j68A1 GLN 423 HB2 -0.10 -0.14 0.15 -0.04 2.15 2.03 2j68A1 GLN 423 HB3 -0.15 -0.06 0.12 -0.04 2.02 1.89 2j68A1 GLN 423 HG2 -0.14 0.54 -0.46 -0.04 2.40 2.29 2j68A1 GLN 423 HG3 -0.09 -0.07 -0.10 -0.04 2.39 2.08 2j68A1 GLN 423 HE21 -0.10 -0.16 0.03 -0.04 6.97 6.70 2j68A1 GLN 423 HE22 -0.10 0.27 0.04 -0.04 7.69 7.86 2j68A1 PRO 424 HA -0.25 0.10 0.46 -0.51 4.44 4.25 2j68A1 PRO 424 HB2 -0.41 -0.05 -0.01 -0.04 2.28 1.77 2j68A1 PRO 424 HB3 -1.04 0.05 -0.11 -0.04 2.02 0.88 2j68A1 PRO 424 HG2 -0.34 0.01 -0.01 -0.04 2.03 1.64 2j68A1 PRO 424 HG3 -0.49 -0.05 0.00 -0.04 2.03 1.45 2j68A1 PRO 424 HD2 -0.52 0.13 0.06 -0.04 3.68 3.30 2j68A1 PRO 424 HD3 -0.25 0.37 -0.50 -0.04 3.65 3.23 2j68A1 GLU 425 H -0.12 0.16 0.28 -0.55 8.60 8.37 2j68A1 GLU 425 HA -0.10 0.16 0.93 -0.75 4.29 4.53 2j68A1 GLU 425 HB2 -0.05 -0.05 0.18 -0.04 2.09 2.13 2j68A1 GLU 425 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 2j68A1 GLU 425 HG2 -0.07 0.29 0.01 -0.04 2.34 2.52 2j68A1 GLU 425 HG3 -0.04 -0.05 0.06 -0.04 2.34 2.27 2j68A1 LEU 426 H -0.09 0.21 0.11 -0.55 8.37 8.05 2j68A1 LEU 426 HA -0.08 0.15 0.81 -0.75 4.35 4.48 2j68A1 LEU 426 HB2 -0.14 0.07 -0.06 -0.04 1.64 1.46 2j68A1 LEU 426 HB3 -0.18 -0.02 0.08 -0.04 1.64 1.48 2j68A1 LEU 426 HG -0.43 0.03 -0.12 -0.04 1.64 1.09 2j68A1 LEU 426 HD13 -0.70 -0.02 -0.30 -0.04 0.93 -0.13 2j68A1 LEU 426 HD23 -0.13 -0.01 -0.20 -0.04 0.89 0.51 2j68A1 ASN 427 H -0.02 0.25 0.10 -0.55 8.53 8.32 2j68A1 ASN 427 HA 0.02 0.12 0.55 -0.75 4.76 4.70 2j68A1 ASN 427 HB2 0.03 0.16 0.14 -0.04 2.88 3.18 2j68A1 ASN 427 HB3 0.05 -0.05 0.26 -0.04 2.79 3.00 2j68A1 ASN 427 HD21 0.11 0.02 0.01 -0.04 7.03 7.12 2j68A1 ASN 427 HD22 0.06 0.13 0.04 -0.04 7.74 7.92 2j68A1 LEU 428 H 0.01 0.37 0.23 -0.55 8.37 8.44 2j68A1 LEU 428 HA 0.04 0.05 0.24 -0.75 4.35 3.92 2j68A1 LEU 428 HB2 0.04 0.01 0.17 -0.04 1.64 1.82 2j68A1 LEU 428 HB3 0.09 0.02 -0.03 -0.04 1.64 1.68 2j68A1 LEU 428 HG 0.03 0.00 0.05 -0.04 1.64 1.68 2j68A1 LEU 428 HD13 -0.10 0.04 -0.01 -0.04 0.93 0.83 2j68A1 LEU 428 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2j68A1 PHE 429 H 0.22 0.04 -0.36 -0.55 8.34 7.68 2j68A1 PHE 429 HA 0.05 0.08 0.46 -0.75 4.62 4.46 2j68A1 PHE 429 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 2j68A1 PHE 429 HB3 0.03 -0.05 0.06 -0.04 3.06 3.05 2j68A1 PHE 429 HD2 0.02 -0.01 0.01 -0.04 7.28 7.26 2j68A1 PHE 429 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 2j68A1 PHE 429 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2j68A1 ASP 430 H 0.09 0.05 -0.08 -0.55 8.40 7.90 2j68A1 ASP 430 HA -0.27 -0.01 0.31 -0.75 4.63 3.91 2j68A1 ASP 430 HB2 0.04 0.06 0.17 -0.04 2.71 2.93 2j68A1 ASP 430 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 2j68A1 PHE 431 H 0.17 0.39 -0.31 -0.55 8.34 8.03 2j68A1 PHE 431 HA -0.12 -0.02 0.30 -0.75 4.62 4.04 2j68A1 PHE 431 HB2 -0.06 -0.04 -0.09 -0.04 3.15 2.92 2j68A1 PHE 431 HB3 -0.02 -0.03 0.07 -0.04 3.06 3.05 2j68A1 PHE 431 HD2 -0.16 -0.02 -0.06 -0.04 7.28 6.99 2j68A1 PHE 431 HE2 -0.39 -0.00 -0.06 -0.04 7.38 6.88 2j68A1 PHE 431 HZ -0.24 -0.02 -0.07 -0.04 7.32 6.94 2j68A1 LEU 432 H 0.20 0.26 -0.07 -0.55 8.37 8.22 2j68A1 LEU 432 HA 0.01 0.02 0.36 -0.75 4.35 3.99 2j68A1 LEU 432 HB2 0.12 -0.06 0.23 -0.04 1.64 1.88 2j68A1 LEU 432 HB3 0.07 0.03 0.05 -0.04 1.64 1.76 2j68A1 LEU 432 HG 0.12 -0.01 0.03 -0.04 1.64 1.73 2j68A1 LEU 432 HD13 0.29 -0.02 -0.04 -0.04 0.93 1.12 2j68A1 LEU 432 HD23 0.15 0.06 0.06 -0.04 0.89 1.13 2j68A1 SER 433 H 0.01 0.04 0.08 -0.55 8.46 8.04 2j68A1 SER 433 HA -0.04 -0.10 0.37 -0.75 4.49 3.97 2j68A1 SER 433 HB2 -0.86 0.11 0.03 -0.04 3.95 3.19 2j68A1 SER 433 HB3 -0.29 0.17 -0.11 -0.04 3.93 3.66 2j68A1 SER 434 H -0.12 0.06 0.09 -0.55 8.46 7.96 2j68A1 SER 434 HA -0.03 0.06 0.55 -0.75 4.49 4.31 2j68A1 SER 434 HB2 -0.04 0.05 0.25 -0.04 3.95 4.16 2j68A1 SER 434 HB3 -0.03 -0.26 0.31 -0.04 3.93 3.91 2j68A1 GLY 435 H -0.03 -0.30 0.28 -0.55 8.43 7.83 2j68A1 GLY 435 HA2 -0.05 0.23 0.46 -0.51 4.01 4.15 2j68A1 GLY 435 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 2j68A1 LYS 436 H -0.02 -0.09 0.25 -0.55 8.42 8.00 2j68A1 LYS 436 HA -0.04 0.14 0.44 -0.75 4.32 4.11 2j68A1 LYS 436 HB2 -0.01 -0.24 0.22 -0.04 1.87 1.81 2j68A1 LYS 436 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 2j68A1 LYS 436 HG2 -0.02 -0.04 0.19 -0.04 1.46 1.55 2j68A1 LYS 436 HG3 -0.01 0.06 0.11 -0.04 1.46 1.58 2j68A1 LYS 436 HD2 -0.01 0.06 0.05 -0.04 1.69 1.75 2j68A1 LYS 436 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 2j68A1 LYS 436 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.94 2j68A1 LYS 436 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 2j68A1 ARG 437 H -0.05 0.20 0.18 -0.55 8.46 8.25 2j68A1 ARG 437 HA -0.11 0.16 0.48 -0.75 4.34 4.12 2j68A1 ARG 437 HB2 -0.09 0.05 0.19 -0.04 1.90 2.01 2j68A1 ARG 437 HB3 -0.04 0.00 0.18 -0.04 1.80 1.90 2j68A1 ARG 437 HG2 -0.03 -0.02 0.21 -0.04 1.67 1.79 2j68A1 ARG 437 HG3 -0.14 0.03 0.11 -0.04 1.67 1.62 2j68A1 ARG 437 HD2 -0.08 0.02 0.07 -0.04 3.22 3.18 2j68A1 ARG 437 HD3 -0.05 -0.01 0.08 -0.04 3.22 3.21 2j68A1 GLU 438 H 0.02 0.32 -1.19 -0.55 8.60 7.20 2j68A1 GLU 438 HA 0.05 0.20 0.77 -0.75 4.29 4.56 2j68A1 GLU 438 HB2 0.02 0.14 -0.04 -0.04 2.09 2.17 2j68A1 GLU 438 HB3 0.01 -0.08 -0.08 -0.04 1.99 1.81 2j68A1 GLU 438 HG2 0.03 -0.04 -0.13 -0.04 2.34 2.16 2j68A1 GLU 438 HG3 0.02 0.08 -0.05 -0.04 2.34 2.34 2j68A1 ALA 439 H 0.03 0.12 0.13 -0.55 8.40 8.13 2j68A1 ALA 439 HA 0.02 0.07 0.44 -0.75 4.34 4.12 2j68A1 ALA 439 HB3 -0.01 0.03 0.17 -0.04 1.41 1.56 2j68A1 PHE 440 H 0.16 -0.08 -0.57 -0.55 8.34 7.29 2j68A1 PHE 440 HA -0.12 0.30 0.69 -0.75 4.62 4.74 2j68A1 PHE 440 HB2 -0.22 0.19 -0.05 -0.04 3.15 3.03 2j68A1 PHE 440 HB3 -0.12 -0.06 0.01 -0.04 3.06 2.85 2j68A1 PHE 440 HD2 -0.35 0.07 -0.28 -0.04 7.28 6.67 2j68A1 PHE 440 HE2 -0.26 -0.01 -0.11 -0.04 7.38 6.95 2j68A1 PHE 440 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 2j68A1 ASN 441 H 0.21 -0.02 -0.25 -0.55 8.53 7.93 2j68A1 ASN 441 HA 0.15 0.12 0.49 -0.75 4.76 4.77 2j68A1 ASN 441 HB2 0.11 0.01 0.08 -0.04 2.88 3.05 2j68A1 ASN 441 HB3 0.09 0.02 -0.02 -0.04 2.79 2.83 2j68A1 ASN 441 HD21 0.07 -0.00 0.05 -0.04 7.03 7.11 2j68A1 ASN 441 HD22 0.06 0.09 0.09 -0.04 7.74 7.94 2j68A1 ALA 442 H 0.08 0.86 0.03 -0.55 8.40 8.82 2j68A1 ALA 442 HA 0.06 0.05 0.39 -0.75 4.34 4.09 2j68A1 ALA 442 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 2j68A1 ALA 443 H 0.06 0.23 -0.58 -0.55 8.40 7.56 2j68A1 ALA 443 HA 0.06 -0.00 0.28 -0.75 4.34 3.92 2j68A1 ALA 443 HB3 0.12 0.10 -0.12 -0.04 1.41 1.48 2j68A1 LEU 444 H 0.06 0.30 -0.46 -0.55 8.37 7.73 2j68A1 LEU 444 HA 0.10 0.01 0.39 -0.75 4.35 4.10 2j68A1 LEU 444 HB2 0.07 0.11 0.05 -0.04 1.64 1.84 2j68A1 LEU 444 HB3 0.12 -0.02 -0.07 -0.04 1.64 1.63 2j68A1 LEU 444 HG 0.09 -0.02 -0.05 -0.04 1.64 1.62 2j68A1 LEU 444 HD13 0.01 0.00 -0.07 -0.04 0.93 0.84 2j68A1 LEU 444 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2j68A1 GLN 445 H 0.09 0.45 -0.25 -0.55 8.47 8.22 2j68A1 GLN 445 HA 0.14 0.02 0.37 -0.75 4.36 4.13 2j68A1 GLN 445 HB2 0.07 0.11 0.09 -0.04 2.15 2.38 2j68A1 GLN 445 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 2j68A1 GLN 445 HG2 0.06 -0.03 -0.06 -0.04 2.40 2.33 2j68A1 GLN 445 HG3 0.09 -0.03 -0.04 -0.04 2.39 2.37 2j68A1 GLN 445 HE21 0.01 0.07 -0.18 -0.04 6.97 6.83 2j68A1 GLN 445 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.57 2j68A1 LYS 446 H 0.09 0.78 -0.10 -0.55 8.42 8.63 2j68A1 LYS 446 HA 0.09 -0.02 0.39 -0.75 4.32 4.02 2j68A1 LYS 446 HB2 0.06 0.11 0.13 -0.04 1.87 2.13 2j68A1 LYS 446 HB3 0.05 0.03 0.10 -0.04 1.79 1.92 2j68A1 LYS 446 HG2 0.07 -0.05 0.03 -0.04 1.46 1.47 2j68A1 LYS 446 HG3 0.05 -0.01 0.01 -0.04 1.46 1.47 2j68A1 LYS 446 HD2 0.05 0.08 -0.06 -0.04 1.69 1.72 2j68A1 LYS 446 HD3 0.07 -0.12 0.04 -0.04 1.68 1.63 2j68A1 LYS 446 HE2 0.07 -0.02 0.09 -0.04 2.99 3.09 2j68A1 LYS 446 HE3 0.07 -0.12 0.05 -0.04 2.99 2.95 2j68A1 ALA 447 H 0.06 0.47 -0.03 -0.55 8.40 8.35 2j68A1 ALA 447 HA -0.05 0.07 0.41 -0.75 4.34 4.01 2j68A1 ALA 447 HB3 -0.07 -0.01 -0.06 -0.04 1.41 1.23 2j68A1 PHE 448 H 0.25 0.36 -0.91 -0.55 8.34 7.49 2j68A1 PHE 448 HA 0.10 0.11 0.92 -0.75 4.62 4.99 2j68A1 PHE 448 HB2 0.07 0.17 0.07 -0.04 3.15 3.42 2j68A1 PHE 448 HB3 0.13 -0.14 0.17 -0.04 3.06 3.19 2j68A1 PHE 448 HD2 -0.10 0.17 -0.02 -0.04 7.28 7.29 2j68A1 PHE 448 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.38 2j68A1 PHE 448 HZ 0.27 -0.00 -0.06 -0.04 7.32 7.49 2j68A1 GLU 449 H 0.12 1.03 0.00 -0.55 8.60 9.20 2j68A1 GLU 449 HA 0.16 0.05 0.41 -0.75 4.29 4.15 2j68A1 GLU 449 HB2 0.11 0.11 0.24 -0.04 2.09 2.51 2j68A1 GLU 449 HB3 0.11 -0.07 0.18 -0.04 1.99 2.16 2j68A1 GLU 449 HG2 0.13 -0.07 -0.24 -0.04 2.34 2.11 2j68A1 GLU 449 HG3 0.12 0.01 -0.01 -0.04 2.34 2.42 2j68A1 GLN 450 H 0.15 0.20 -0.05 -0.55 8.47 8.23 2j68A1 GLN 450 HA 0.17 0.02 0.40 -0.75 4.36 4.20 2j68A1 GLN 450 HB2 0.24 0.03 0.09 -0.04 2.15 2.47 2j68A1 GLN 450 HB3 0.32 0.05 -0.04 -0.04 2.02 2.31 2j68A1 GLN 450 HG2 0.11 0.05 0.02 -0.04 2.40 2.55 2j68A1 GLN 450 HG3 0.14 -0.01 0.04 -0.04 2.39 2.51 2j68A1 GLN 450 HE21 0.11 -0.03 0.03 -0.04 6.97 7.03 2j68A1 GLN 450 HE22 0.13 -0.01 0.02 -0.04 7.69 7.79 2j68A1 TYR 451 H 0.26 0.11 -0.30 -0.55 8.29 7.81 2j68A1 TYR 451 HA -0.54 0.01 0.36 -0.75 4.56 3.64 2j68A1 TYR 451 HB2 -0.48 -0.00 0.05 -0.04 3.06 2.59 2j68A1 TYR 451 HB3 0.10 0.11 0.11 -0.04 2.98 3.26 2j68A1 TYR 451 HD2 -0.38 0.04 -0.09 -0.04 7.15 6.67 2j68A1 TYR 451 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 2j68A1 ILE 452 H 0.27 0.74 -0.06 -0.55 8.25 8.65 2j68A1 ILE 452 HA 0.01 -0.02 0.31 -0.75 4.18 3.73 2j68A1 ILE 452 HB 0.14 0.06 0.14 -0.04 1.89 2.20 2j68A1 ILE 452 HG12 0.20 -0.02 -0.04 -0.04 1.49 1.58 2j68A1 ILE 452 HG13 0.34 0.28 0.10 -0.04 1.21 1.88 2j68A1 ILE 452 HG23 0.09 -0.03 -0.20 -0.04 0.93 0.75 2j68A1 ILE 452 HD13 0.14 -0.02 -0.04 -0.04 0.88 0.91 2j68A1 THR 453 H 0.10 0.71 -0.03 -0.55 8.28 8.52 2j68A1 THR 453 HA 0.06 -0.01 0.38 -0.75 4.39 4.07 2j68A1 THR 453 HB 0.10 0.05 0.20 -0.04 4.32 4.63 2j68A1 THR 453 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.00 2j68A1 ASP 454 H 0.07 0.58 -0.01 -0.55 8.40 8.50 2j68A1 ASP 454 HA 0.01 0.00 0.35 -0.75 4.63 4.23 2j68A1 ASP 454 HB2 0.11 0.07 0.19 -0.04 2.71 3.04 2j68A1 ASP 454 HB3 0.14 -0.03 -0.01 -0.04 2.70 2.75 2j68A1 LYS 455 H -0.15 0.53 0.01 -0.55 8.42 8.25 2j68A1 LYS 455 HA 0.11 -0.03 0.37 -0.75 4.32 4.02 2j68A1 LYS 455 HB2 -0.25 0.09 0.11 -0.04 1.87 1.79 2j68A1 LYS 455 HB3 0.00 -0.06 0.02 -0.04 1.79 1.70 2j68A1 LYS 455 HG2 -0.66 0.10 0.12 -0.04 1.46 0.98 2j68A1 LYS 455 HG3 -0.98 -0.04 0.00 -0.04 1.46 0.41 2j68A1 LYS 455 HD2 -0.12 -0.01 0.02 -0.04 1.69 1.54 2j68A1 LYS 455 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2j68A1 LYS 455 HE2 -0.12 -0.00 -0.00 -0.04 2.99 2.83 2j68A1 LYS 455 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2j68A1 SER 456 H 0.03 0.69 -0.21 -0.55 8.46 8.42 2j68A1 SER 456 HA 0.22 -0.10 0.40 -0.75 4.49 4.25 2j68A1 SER 456 HB2 0.10 -0.00 0.08 -0.04 3.95 4.09 2j68A1 SER 456 HB3 0.08 0.16 0.21 -0.04 3.93 4.33 2j68A1 ALA 457 H 0.02 0.93 0.13 -0.55 8.40 8.94 2j68A1 ALA 457 HA 0.01 -0.05 0.41 -0.75 4.34 3.96 2j68A1 ALA 457 HB3 -0.12 0.04 0.15 -0.04 1.41 1.44 2j68A1 ALA 458 H 0.06 0.54 -0.24 -0.55 8.40 8.21 2j68A1 ALA 458 HA 0.01 0.05 0.43 -0.75 4.34 4.08 2j68A1 ALA 458 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 2j68A1 TRP 459 H 0.10 0.49 -0.04 -0.55 7.97 7.98 2j68A1 TRP 459 HA -0.29 0.02 0.42 -0.75 4.62 4.01 2j68A1 TRP 459 HB2 -1.14 0.04 0.13 -0.04 3.23 2.22 2j68A1 TRP 459 HB3 -0.20 0.09 0.18 -0.04 3.23 3.26 2j68A1 TRP 459 HD1 -0.42 0.03 -0.00 -0.04 7.22 6.79 2j68A1 TRP 459 HE1 0.02 -0.01 -0.22 -0.04 10.20 9.95 2j68A1 TRP 459 HE3 0.07 0.08 -0.03 -0.04 7.59 7.67 2j68A1 TRP 459 HZ2 0.11 0.07 -0.04 -0.04 7.44 7.54 2j68A1 TRP 459 HZ3 -0.08 -0.03 -0.01 -0.04 7.13 6.98 2j68A1 TRP 459 HH2 -0.03 -0.02 -0.06 -0.04 7.19 7.04 2j68A1 THR 460 H 0.07 0.54 -0.05 -0.55 8.28 8.29 2j68A1 THR 460 HA -0.72 -0.10 0.34 -0.75 4.39 3.16 2j68A1 THR 460 HB -0.10 -0.07 0.03 -0.04 4.32 4.13 2j68A1 THR 460 HG23 0.19 0.02 -0.01 -0.04 1.22 1.38 2j68A1 LEU 461 H -0.15 0.43 -0.56 -0.55 8.37 7.54 2j68A1 LEU 461 HA -0.10 0.08 0.45 -0.75 4.35 4.02 2j68A1 LEU 461 HB2 -0.06 0.21 0.19 -0.04 1.64 1.93 2j68A1 LEU 461 HB3 -0.08 -0.06 0.05 -0.04 1.64 1.51 2j68A1 LEU 461 HG -0.02 0.13 -0.01 -0.04 1.64 1.69 2j68A1 LEU 461 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2j68A1 LEU 461 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.88 2j68A1 THR 462 H -0.25 0.40 -0.01 -0.55 8.28 7.88 2j68A1 THR 462 HA -0.14 -0.01 0.40 -0.75 4.39 3.90 2j68A1 THR 462 HB -0.24 0.14 0.26 -0.04 4.32 4.44 2j68A1 THR 462 HG23 -0.33 -0.04 -0.13 -0.04 1.22 0.69 2j68A1 ALA 463 H -0.79 0.53 -0.09 -0.55 8.40 7.50 2j68A1 ALA 463 HA -0.37 -0.01 0.40 -0.75 4.34 3.61 2j68A1 ALA 463 HB3 -0.99 0.00 0.06 -0.04 1.41 0.45 2j68A1 GLU 464 H -0.27 0.72 -0.07 -0.55 8.60 8.43 2j68A1 GLU 464 HA -0.11 -0.09 0.41 -0.75 4.29 3.74 2j68A1 GLU 464 HB2 -0.12 0.24 0.23 -0.04 2.09 2.40 2j68A1 GLU 464 HB3 -0.08 -0.05 0.01 -0.04 1.99 1.83 2j68A1 GLU 464 HG2 -0.10 -0.10 0.01 -0.04 2.34 2.11 2j68A1 GLU 464 HG3 -0.15 0.08 0.15 -0.04 2.34 2.38 2j68A1 LYS 465 H -0.12 0.64 -0.13 -0.55 8.42 8.26 2j68A1 LYS 465 HA -0.04 -0.01 0.37 -0.75 4.32 3.89 2j68A1 LYS 465 HB2 -0.05 0.07 0.14 -0.04 1.87 1.98 2j68A1 LYS 465 HB3 -0.07 0.17 0.13 -0.04 1.79 1.98 2j68A1 LYS 465 HG2 -0.02 -0.06 -0.06 -0.04 1.46 1.28 2j68A1 LYS 465 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 2j68A1 LYS 465 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 2j68A1 LYS 465 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 2j68A1 LYS 465 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2j68A1 LYS 465 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2j68A1 ASP 466 H -0.07 0.47 -0.48 -0.55 8.40 7.77 2j68A1 ASP 466 HA -0.00 0.06 0.75 -0.75 4.63 4.68 2j68A1 ASP 466 HB2 -0.04 0.20 0.22 -0.04 2.71 3.05 2j68A1 ASP 466 HB3 0.01 -0.09 -0.01 -0.04 2.70 2.57 2j68A1 ILE 467 H -0.01 0.54 0.19 -0.55 8.25 8.42 2j68A1 ILE 467 HA 0.17 -0.03 0.43 -0.75 4.18 4.01 2j68A1 ILE 467 HB -0.02 0.09 0.12 -0.04 1.89 2.05 2j68A1 ILE 467 HG12 0.10 -0.06 0.07 -0.04 1.49 1.55 2j68A1 ILE 467 HG13 -0.03 0.25 0.06 -0.04 1.21 1.45 2j68A1 ILE 467 HG23 0.05 -0.02 0.02 -0.04 0.93 0.94 2j68A1 ILE 467 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 2j68A1 ASN 468 H 0.00 0.68 -0.30 -0.55 8.53 8.36 2j68A1 ASN 468 HA -0.00 -0.08 0.38 -0.75 4.76 4.30 2j68A1 ASN 468 HB2 -0.01 0.20 0.07 -0.04 2.88 3.10 2j68A1 ASN 468 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 2j68A1 ASN 468 HD21 -0.04 0.03 -0.09 -0.04 7.03 6.88 2j68A1 ASN 468 HD22 -0.03 -0.00 -0.08 -0.04 7.74 7.59 2j68A1 ALA 469 H 0.03 0.39 -0.02 -0.55 8.40 8.26 2j68A1 ALA 469 HA 0.05 -0.03 0.38 -0.75 4.34 3.99 2j68A1 ALA 469 HB3 0.03 0.04 0.16 -0.04 1.41 1.60 2j68A1 ALA 470 H 0.07 0.61 -0.32 -0.55 8.40 8.21 2j68A1 ALA 470 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 2j68A1 ALA 470 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 2j68A1 PHE 471 H 0.20 0.64 0.14 -0.55 8.34 8.77 2j68A1 PHE 471 HA -0.01 -0.04 0.50 -0.75 4.62 4.32 2j68A1 PHE 471 HB2 -0.22 0.14 0.26 -0.04 3.15 3.28 2j68A1 PHE 471 HB3 -0.28 -0.06 0.07 -0.04 3.06 2.75 2j68A1 PHE 471 HD2 -0.33 0.19 0.09 -0.04 7.28 7.19 2j68A1 PHE 471 HE2 -0.76 -0.03 0.00 -0.04 7.38 6.55 2j68A1 PHE 471 HZ -0.82 -0.00 -0.36 -0.04 7.32 6.10 2j68A1 LYS 472 H 0.15 0.60 -0.21 -0.55 8.42 8.41 2j68A1 LYS 472 HA 0.23 0.03 0.44 -0.75 4.32 4.27 2j68A1 LYS 472 HB2 0.10 -0.01 -0.03 -0.04 1.87 1.89 2j68A1 LYS 472 HB3 0.08 0.09 0.09 -0.04 1.79 2.01 2j68A1 LYS 472 HG2 0.09 -0.04 0.03 -0.04 1.46 1.50 2j68A1 LYS 472 HG3 0.12 0.01 0.05 -0.04 1.46 1.59 2j68A1 LYS 472 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 2j68A1 LYS 472 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 2j68A1 LYS 472 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 2j68A1 LYS 472 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 2j68A1 GLU 473 H 0.09 0.63 -0.16 -0.55 8.60 8.61 2j68A1 GLU 473 HA 0.09 0.00 0.52 -0.75 4.29 4.15 2j68A1 GLU 473 HB2 0.03 0.24 0.29 -0.04 2.09 2.60 2j68A1 GLU 473 HB3 0.05 -0.08 -0.01 -0.04 1.99 1.91 2j68A1 GLU 473 HG2 0.04 0.07 0.05 -0.04 2.34 2.47 2j68A1 GLU 473 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 2j68A1 LEU 474 H 0.06 0.65 0.16 -0.55 8.37 8.69 2j68A1 LEU 474 HA 0.17 -0.04 0.37 -0.75 4.35 4.10 2j68A1 LEU 474 HB2 0.02 0.08 0.19 -0.04 1.64 1.89 2j68A1 LEU 474 HB3 0.12 -0.03 0.01 -0.04 1.64 1.70 2j68A1 LEU 474 HG -0.16 0.08 0.06 -0.04 1.64 1.59 2j68A1 LEU 474 HD13 -0.59 -0.01 0.00 -0.04 0.93 0.29 2j68A1 LEU 474 HD23 -0.19 -0.00 -0.02 -0.04 0.89 0.64 2j68A1 SER 475 H 0.25 0.47 -0.57 -0.55 8.46 8.07 2j68A1 SER 475 HA 0.24 0.07 0.38 -0.75 4.49 4.42 2j68A1 SER 475 HB2 0.31 0.09 0.15 -0.04 3.95 4.45 2j68A1 SER 475 HB3 0.18 0.16 0.21 -0.04 3.93 4.44 2j68A1 ARG 476 H 0.12 0.49 0.08 -0.55 8.46 8.60 2j68A1 ARG 476 HA 0.06 -0.03 0.40 -0.75 4.34 4.01 2j68A1 ARG 476 HB2 0.07 0.04 0.20 -0.04 1.90 2.17 2j68A1 ARG 476 HB3 0.09 0.13 0.23 -0.04 1.80 2.21 2j68A1 ARG 476 HG2 0.07 -0.02 -0.09 -0.04 1.67 1.59 2j68A1 ARG 476 HG3 0.05 -0.07 0.07 -0.04 1.67 1.68 2j68A1 ARG 476 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 2j68A1 ARG 476 HD3 0.04 -0.00 0.04 -0.04 3.22 3.25 2j68A1 SER 477 H 0.17 0.70 -0.40 -0.55 8.46 8.38 2j68A1 SER 477 HA 0.23 -0.04 0.39 -0.75 4.49 4.31 2j68A1 SER 477 HB2 0.22 0.05 0.00 -0.04 3.95 4.19 2j68A1 SER 477 HB3 0.42 0.16 0.14 -0.04 3.93 4.61 2j68A1 ALA 478 H 0.18 0.79 0.07 -0.55 8.40 8.90 2j68A1 ALA 478 HA -0.47 -0.10 0.37 -0.75 4.34 3.38 2j68A1 ALA 478 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2j68A1 SER 479 H 0.03 0.67 -0.30 -0.55 8.46 8.31 2j68A1 SER 479 HA -0.11 -0.03 0.31 -0.75 4.49 3.91 2j68A1 SER 479 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2j68A1 SER 479 HB3 0.02 0.24 0.19 -0.04 3.93 4.33 2j68A1 GLN 480 H 0.08 0.50 -0.08 -0.55 8.47 8.43 2j68A1 GLN 480 HA 0.02 -0.00 0.46 -0.75 4.36 4.08 2j68A1 GLN 480 HB2 0.00 -0.07 0.07 -0.04 2.15 2.12 2j68A1 GLN 480 HB3 0.05 0.05 0.15 -0.04 2.02 2.22 2j68A1 GLN 480 HG2 0.21 0.29 0.28 -0.04 2.40 3.14 2j68A1 GLN 480 HG3 0.10 -0.06 0.03 -0.04 2.39 2.42 2j68A1 GLN 480 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.82 2j68A1 GLN 480 HE22 -0.39 -0.03 -0.04 -0.04 7.69 7.19 2j68A1 TYR 481 H 0.37 0.60 -0.00 -0.55 8.29 8.71 2j68A1 TYR 481 HA 0.10 -0.02 0.40 -0.75 4.56 4.29 2j68A1 TYR 481 HB2 0.02 0.11 0.11 -0.04 3.06 3.25 2j68A1 TYR 481 HB3 0.20 -0.08 0.01 -0.04 2.98 3.06 2j68A1 TYR 481 HD2 0.08 0.20 0.06 -0.04 7.15 7.44 2j68A1 TYR 481 HE2 0.16 -0.05 -0.08 -0.04 6.85 6.84 2j68A1 GLY 482 H 0.06 0.74 -0.36 -0.55 8.43 8.33 2j68A1 GLY 482 HA2 -0.07 -0.08 0.47 -0.51 4.01 3.82 2j68A1 GLY 482 HA3 -0.35 0.09 0.33 -0.51 4.01 3.56 2j68A1 ALA 483 H -0.00 0.54 0.02 -0.55 8.40 8.40 2j68A1 ALA 483 HA -0.01 0.01 0.42 -0.75 4.34 4.01 2j68A1 ALA 483 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2j68A1 SER 484 H 0.06 0.49 -0.12 -0.55 8.46 8.35 2j68A1 SER 484 HA 0.03 0.02 0.53 -0.75 4.49 4.32 2j68A1 SER 484 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 2j68A1 SER 484 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 2j68A1 TYR 485 H 0.29 0.67 -0.04 -0.55 8.29 8.66 2j68A1 TYR 485 HA 0.10 -0.04 0.39 -0.75 4.56 4.26 2j68A1 TYR 485 HB2 0.43 0.16 0.22 -0.04 3.06 3.83 2j68A1 TYR 485 HB3 0.22 0.14 0.21 -0.04 2.98 3.50 2j68A1 TYR 485 HD2 0.16 0.03 -0.08 -0.04 7.15 7.22 2j68A1 TYR 485 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 2j68A1 ASN 486 H 0.16 0.55 -0.36 -0.55 8.53 8.33 2j68A1 ASN 486 HA 0.12 -0.03 0.42 -0.75 4.76 4.52 2j68A1 ASN 486 HB2 0.03 0.28 0.22 -0.04 2.88 3.38 2j68A1 ASN 486 HB3 0.02 -0.05 -0.00 -0.04 2.79 2.72 2j68A1 ASN 486 HD21 -0.07 -0.01 0.07 -0.04 7.03 6.99 2j68A1 ASN 486 HD22 -0.03 0.01 0.07 -0.04 7.74 7.75 2j68A1 GLN 487 H 0.03 0.41 0.01 -0.55 8.47 8.38 2j68A1 GLN 487 HA 0.00 -0.01 0.45 -0.75 4.36 4.05 2j68A1 GLN 487 HB2 0.00 0.14 0.28 -0.04 2.15 2.54 2j68A1 GLN 487 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 2j68A1 GLN 487 HG2 0.00 -0.04 0.08 -0.04 2.40 2.41 2j68A1 GLN 487 HG3 0.01 0.16 0.16 -0.04 2.39 2.68 2j68A1 GLN 487 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 2j68A1 GLN 487 HE22 0.00 0.07 -0.07 -0.04 7.69 7.65 2j68A1 ILE 488 H -0.03 0.60 -0.04 -0.55 8.25 8.24 2j68A1 ILE 488 HA -0.04 -0.04 0.35 -0.75 4.18 3.70 2j68A1 ILE 488 HB -0.22 0.14 0.08 -0.04 1.89 1.84 2j68A1 ILE 488 HG12 -0.04 0.26 0.00 -0.04 1.49 1.68 2j68A1 ILE 488 HG13 -0.07 -0.05 -0.07 -0.04 1.21 0.98 2j68A1 ILE 488 HG23 -0.11 -0.04 0.04 -0.04 0.93 0.78 2j68A1 ILE 488 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.80 2j68A1 THR 489 H -0.08 0.42 -0.47 -0.55 8.28 7.60 2j68A1 THR 489 HA -0.11 -0.02 0.51 -0.75 4.39 4.01 2j68A1 THR 489 HB -0.01 0.17 0.25 -0.04 4.32 4.69 2j68A1 THR 489 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 2j68A1 ASP 490 H -0.00 0.79 0.18 -0.55 8.40 8.82 2j68A1 ASP 490 HA 0.01 -0.02 0.43 -0.75 4.63 4.30 2j68A1 ASP 490 HB2 0.00 0.13 0.24 -0.04 2.71 3.04 2j68A1 ASP 490 HB3 0.01 -0.10 0.03 -0.04 2.70 2.60 2j68A1 GLN 491 H -0.00 0.55 -0.15 -0.55 8.47 8.33 2j68A1 GLN 491 HA 0.01 -0.04 0.44 -0.75 4.36 4.02 2j68A1 GLN 491 HB2 -0.00 0.18 0.15 -0.04 2.15 2.44 2j68A1 GLN 491 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2j68A1 GLN 491 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 2j68A1 GLN 491 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 2j68A1 GLN 491 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2j68A1 GLN 491 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2j68A1 ILE 492 H 0.01 0.49 -0.07 -0.55 8.25 8.13 2j68A1 ILE 492 HA 0.09 -0.02 0.34 -0.75 4.18 3.82 2j68A1 ILE 492 HB 0.04 0.16 0.12 -0.04 1.89 2.17 2j68A1 ILE 492 HG12 0.15 -0.10 0.08 -0.04 1.49 1.58 2j68A1 ILE 492 HG13 -0.01 0.41 0.21 -0.04 1.21 1.77 2j68A1 ILE 492 HG23 0.30 -0.02 -0.04 -0.04 0.93 1.13 2j68A1 ILE 492 HD13 -0.26 -0.04 -0.09 -0.04 0.88 0.46 2j68A1 THR 493 H 0.03 0.37 -0.57 -0.55 8.28 7.56 2j68A1 THR 493 HA 0.05 0.08 0.56 -0.75 4.39 4.32 2j68A1 THR 493 HB 0.03 0.22 0.25 -0.04 4.32 4.77 2j68A1 THR 493 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 2j68A1 GLU 494 H 0.02 0.49 0.16 -0.55 8.60 8.72 2j68A1 GLU 494 HA 0.02 -0.00 0.19 -0.75 4.29 3.74 2j68A1 GLU 494 HB2 0.01 -0.06 0.06 -0.04 2.09 2.07 2j68A1 GLU 494 HB3 0.02 0.04 0.21 -0.04 1.99 2.21 2j68A1 GLU 494 HG2 0.01 0.04 -0.26 -0.04 2.34 2.09 2j68A1 GLU 494 HG3 0.01 0.04 -0.20 -0.04 2.34 2.15 2j68A1 LYS 495 H 0.03 0.65 0.00 -0.55 8.42 8.55 2j68A1 LYS 495 HA 0.02 -0.00 0.33 -0.75 4.32 3.90 2j68A1 LYS 495 HB2 0.03 0.05 -0.06 -0.04 1.87 1.85 2j68A1 LYS 495 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 2j68A1 LYS 495 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 2j68A1 LYS 495 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 2j68A1 LYS 495 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 2j68A1 LYS 495 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 2j68A1 LYS 495 HE2 0.02 0.07 -0.12 -0.04 2.99 2.91 2j68A1 LYS 495 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 2j68A1 LEU 496 H 0.03 0.13 -1.05 -0.55 8.37 6.94 2j68A1 LEU 496 HA 0.02 0.10 0.83 -0.75 4.35 4.55 2j68A1 LEU 496 HB2 0.04 0.18 0.31 -0.04 1.64 2.14 2j68A1 LEU 496 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.59 2j68A1 LEU 496 HG 0.05 0.01 0.00 -0.04 1.64 1.66 2j68A1 LEU 496 HD13 0.08 -0.03 -0.02 -0.04 0.93 0.92 2j68A1 LEU 496 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 2j68A1 THR 497 H 0.03 0.95 0.33 -0.55 8.28 9.03 2j68A1 THR 497 HA 0.02 0.11 0.72 -0.75 4.39 4.48 2j68A1 THR 497 HB 0.03 0.03 0.18 -0.04 4.32 4.52 2j68A1 THR 497 HG23 0.02 -0.18 -0.10 -0.04 1.22 0.92 2j68A1 GLY 498 H 0.02 0.72 0.13 -0.55 8.43 8.75 2j68A1 GLY 498 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 2j68A1 GLY 498 HA3 0.01 0.12 0.72 -0.51 4.01 4.36 2j68A1 LYS 499 H 0.02 0.24 -0.58 -0.55 8.42 7.54 2j68A1 LYS 499 HA 0.01 0.08 0.68 -0.75 4.32 4.34 2j68A1 LYS 499 HB2 0.01 0.01 -0.08 -0.04 1.87 1.77 2j68A1 LYS 499 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 2j68A1 LYS 499 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 2j68A1 LYS 499 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 2j68A1 LYS 499 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 2j68A1 LYS 499 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 2j68A1 LYS 499 HE2 0.02 0.08 0.06 -0.04 2.99 3.12 2j68A1 LYS 499 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2j68A1 ASP 500 H 0.01 0.18 0.13 -0.55 8.40 8.17 2j68A1 ASP 500 HA 0.01 0.05 0.56 -0.75 4.63 4.50 2j68A1 ASP 500 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2j68A1 ASP 500 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 2j68A1 VAL 501 H 0.01 0.23 0.12 -0.55 8.24 8.05 2j68A1 VAL 501 HA 0.01 0.11 0.20 -0.75 4.13 3.70 2j68A1 VAL 501 HB 0.01 0.08 0.05 -0.04 2.12 2.22 2j68A1 VAL 501 HG13 0.01 0.00 0.07 -0.04 0.97 1.02 2j68A1 VAL 501 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 2j68A1 GLU 511 HA -0.05 -0.07 0.15 -0.75 4.29 3.57 2j68A1 GLU 511 HB2 -0.09 -0.04 0.07 -0.04 2.09 2.00 2j68A1 GLU 511 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.90 2j68A1 GLU 511 HG2 -0.07 -0.05 -0.05 -0.04 2.34 2.13 2j68A1 GLU 511 HG3 -0.08 0.12 -0.29 -0.04 2.34 2.05 2j68A1 ASP 512 H -0.07 0.06 0.09 -0.55 8.40 7.93 2j68A1 ASP 512 HA -0.05 0.06 0.49 -0.75 4.63 4.38 2j68A1 ASP 512 HB2 -0.06 -0.02 0.04 -0.04 2.71 2.63 2j68A1 ASP 512 HB3 -0.06 0.02 0.10 -0.04 2.70 2.71 2j68A1 ASN 513 H -0.06 0.11 0.07 -0.55 8.53 8.11 2j68A1 ASN 513 HA -0.08 0.28 0.96 -0.75 4.76 5.16 2j68A1 ASN 513 HB2 -0.05 -0.01 0.14 -0.04 2.88 2.91 2j68A1 ASN 513 HB3 -0.05 0.10 0.07 -0.04 2.79 2.86 2j68A1 ASN 513 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.99 2j68A1 ASN 513 HD22 -0.03 -0.00 0.11 -0.04 7.74 7.77 2j68A1 SER 514 H -0.13 0.18 -0.26 -0.55 8.46 7.70 2j68A1 SER 514 HA -0.14 0.13 0.56 -0.75 4.49 4.29 2j68A1 SER 514 HB2 -0.28 -0.03 0.02 -0.04 3.95 3.62 2j68A1 SER 514 HB3 -0.16 -0.03 -0.04 -0.04 3.93 3.66 2j68A1 PRO 515 HA -0.19 0.14 0.36 -0.51 4.44 4.23 2j68A1 PRO 515 HB2 -0.73 -0.13 0.05 -0.04 2.28 1.42 2j68A1 PRO 515 HB3 -0.16 0.12 0.10 -0.04 2.02 2.04 2j68A1 PRO 515 HG2 -1.33 -0.16 -0.03 -0.04 2.03 0.47 2j68A1 PRO 515 HG3 -0.57 0.12 0.11 -0.04 2.03 1.65 2j68A1 PRO 515 HD2 -0.36 0.06 0.10 -0.04 3.68 3.43 2j68A1 PRO 515 HD3 -0.17 0.27 0.12 -0.04 3.65 3.83 2j68A1 GLY 516 H -0.19 0.16 0.14 -0.55 8.43 7.99 2j68A1 GLY 516 HA2 -0.06 0.20 0.41 -0.51 4.01 4.05 2j68A1 GLY 516 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 2j68A1 TRP 517 H -0.03 0.17 0.00 -0.55 7.97 7.57 2j68A1 TRP 517 HA -0.01 0.04 0.28 -0.75 4.62 4.18 2j68A1 TRP 517 HB2 -0.13 0.08 -0.02 -0.04 3.23 3.12 2j68A1 TRP 517 HB3 -0.17 0.07 -0.16 -0.04 3.23 2.94 2j68A1 TRP 517 HD1 -0.38 0.02 0.03 -0.04 7.22 6.86 2j68A1 TRP 517 HE1 -2.13 0.05 0.00 -0.04 10.20 8.09 2j68A1 TRP 517 HE3 -0.14 -0.04 -0.40 -0.04 7.59 6.97 2j68A1 TRP 517 HZ2 -0.30 0.06 -0.09 -0.04 7.44 7.07 2j68A1 TRP 517 HZ3 -0.54 0.01 -0.09 -0.04 7.13 6.47 2j68A1 TRP 517 HH2 -0.21 -0.02 -0.24 -0.04 7.19 6.69 2j68A1 ALA 518 H -1.32 0.03 -0.83 -0.55 8.40 5.73 2j68A1 ALA 518 HA -0.62 0.03 0.30 -0.75 4.34 3.30 2j68A1 ALA 518 HB3 -1.04 0.08 -0.10 -0.04 1.41 0.31 2j68A1 LYS 519 H -0.23 0.54 -0.20 -0.55 8.42 7.98 2j68A1 LYS 519 HA -0.22 0.05 0.36 -0.75 4.32 3.75 2j68A1 LYS 519 HB2 -0.12 0.13 0.15 -0.04 1.87 2.00 2j68A1 LYS 519 HB3 -0.33 -0.08 -0.08 -0.04 1.79 1.25 2j68A1 LYS 519 HG2 -0.20 0.26 -0.05 -0.04 1.46 1.43 2j68A1 LYS 519 HG3 -0.16 -0.04 -0.05 -0.04 1.46 1.18 2j68A1 LYS 519 HD2 -0.21 -0.01 -0.05 -0.04 1.69 1.38 2j68A1 LYS 519 HD3 -0.20 -0.08 -0.04 -0.04 1.68 1.32 2j68A1 LYS 519 HE2 -0.14 0.04 -0.00 -0.04 2.99 2.84 2j68A1 LYS 519 HE3 -0.16 -0.14 -0.05 -0.04 2.99 2.60 2j68A1 TRP 520 H 0.29 0.33 -0.24 -0.55 7.97 7.80 2j68A1 TRP 520 HA -0.12 0.11 0.49 -0.75 4.62 4.34 2j68A1 TRP 520 HB2 -0.03 0.08 0.08 -0.04 3.23 3.32 2j68A1 TRP 520 HB3 -0.06 -0.02 -0.04 -0.04 3.23 3.07 2j68A1 TRP 520 HD1 -0.08 0.22 -0.19 -0.04 7.22 7.13 2j68A1 TRP 520 HE1 -0.06 -0.00 -0.13 -0.04 10.20 9.97 2j68A1 TRP 520 HE3 -0.04 0.05 -0.04 -0.04 7.59 7.52 2j68A1 TRP 520 HZ2 -0.04 0.03 -0.08 -0.04 7.44 7.31 2j68A1 TRP 520 HZ3 -0.03 -0.21 0.06 -0.04 7.13 6.91 2j68A1 TRP 520 HH2 -0.03 0.03 -0.06 -0.04 7.19 7.09 2j68A1 ALA 521 H 0.16 0.50 -0.05 -0.55 8.40 8.46 2j68A1 ALA 521 HA 0.08 0.01 0.40 -0.75 4.34 4.08 2j68A1 ALA 521 HB3 0.30 0.01 0.07 -0.04 1.41 1.74 2j68A1 MET 522 H -0.11 0.31 -0.50 -0.55 8.47 7.63 2j68A1 MET 522 HA -0.11 0.07 0.63 -0.75 4.52 4.36 2j68A1 MET 522 HB2 -0.19 0.07 0.04 -0.04 2.15 2.03 2j68A1 MET 522 HB3 -0.16 -0.03 0.00 -0.04 2.03 1.80 2j68A1 MET 522 HG2 -0.05 0.01 -0.05 -0.04 2.63 2.50 2j68A1 MET 522 HG3 -0.11 0.05 -0.07 -0.04 2.56 2.39 2j68A1 MET 522 HE3 -0.24 0.01 -0.27 -0.04 2.10 1.57 2j68A1 GLY 523 H -0.38 0.28 -0.47 -0.55 8.43 7.31 2j68A1 GLY 523 HA2 -0.47 0.12 0.33 -0.51 4.01 3.48 2j68A1 GLY 523 HA3 -1.26 -0.03 0.40 -0.51 4.01 2.62 2j68A1 LEU 524 H -0.33 0.41 0.09 -0.55 8.37 7.99 2j68A1 LEU 524 HA -0.21 0.18 0.65 -0.75 4.35 4.22 2j68A1 LEU 524 HB2 -0.26 0.03 0.07 -0.04 1.64 1.45 2j68A1 LEU 524 HB3 -0.22 -0.02 0.02 -0.04 1.64 1.39 2j68A1 LEU 524 HG -0.14 -0.02 -0.01 -0.04 1.64 1.42 2j68A1 LEU 524 HD13 -0.17 0.02 -0.35 -0.04 0.93 0.39 2j68A1 LEU 524 HD23 -0.17 -0.02 -0.06 -0.04 0.89 0.61 2j68A1 LEU 525 H -0.43 0.12 0.10 -0.55 8.37 7.61 2j68A1 LEU 525 HA -0.44 0.24 0.76 -0.75 4.35 4.17 2j68A1 LEU 525 HB2 -0.58 -0.01 -0.29 -0.04 1.64 0.71 2j68A1 LEU 525 HB3 -1.39 -0.09 -0.22 -0.04 1.64 -0.10 2j68A1 LEU 525 HG -0.41 0.10 -0.06 -0.04 1.64 1.22 2j68A1 LEU 525 HD13 -0.76 -0.03 -0.14 -0.04 0.93 -0.03 2j68A1 LEU 525 HD23 -0.57 0.01 0.00 -0.04 0.89 0.30 2j68A1 SER 526 H -0.61 0.30 0.09 -0.55 8.46 7.69 2j68A1 SER 526 HA -0.60 -0.05 0.29 -0.75 4.49 3.37 2j68A1 SER 526 HB2 -0.00 -0.12 0.07 -0.04 3.95 3.85 2j68A1 SER 526 HB3 -0.16 0.35 0.32 -0.04 3.93 4.40 2j68A1 LEU 527 H 0.37 0.10 0.12 -0.55 8.37 8.41 2j68A1 LEU 527 HA 0.03 0.22 0.68 -0.75 4.35 4.53 2j68A1 LEU 527 HB2 0.26 -0.03 0.04 -0.04 1.64 1.87 2j68A1 LEU 527 HB3 0.14 0.04 0.05 -0.04 1.64 1.82 2j68A1 LEU 527 HG 0.81 -0.09 -0.07 -0.04 1.64 2.24 2j68A1 LEU 527 HD13 0.20 -0.02 0.01 -0.04 0.93 1.09 2j68A1 LEU 527 HD23 0.12 0.04 -0.04 -0.04 0.89 0.96 2j68A1 SER 528 H 0.06 -0.01 -0.11 -0.55 8.46 7.86 2j68A1 SER 528 HA 0.11 0.15 0.75 -0.75 4.49 4.75 2j68A1 SER 528 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 2j68A1 SER 528 HB3 0.11 0.01 0.10 -0.04 3.93 4.11 2j68A1 LYS 529 H 0.05 0.17 0.14 -0.55 8.42 8.23 2j68A1 LYS 529 HA -0.37 -0.06 0.47 -0.75 4.32 3.60 2j68A1 LYS 529 HB2 0.14 -0.02 0.15 -0.04 1.87 2.10 2j68A1 LYS 529 HB3 -0.65 0.03 -0.01 -0.04 1.79 1.12 2j68A1 LYS 529 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 2j68A1 LYS 529 HG3 -0.38 0.01 0.07 -0.04 1.46 1.12 2j68A1 LYS 529 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.50 2j68A1 LYS 529 HD3 0.07 -0.01 0.04 -0.04 1.68 1.74 2j68A1 LYS 529 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 2j68A1 LYS 529 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 2j68A1 GLY 530 H -1.07 0.02 -0.18 -0.55 8.43 6.65 2j68A1 GLY 530 HA2 -0.72 0.41 0.75 -0.51 4.01 3.94 2j68A1 GLY 530 HA3 -1.77 -0.02 0.17 -0.51 4.01 1.88 2j68A1 ASN 531 H -0.59 0.63 0.29 -0.55 8.53 8.31 2j68A1 ASN 531 HA -0.08 0.07 0.60 -0.75 4.76 4.59 2j68A1 ASN 531 HB2 -0.05 -0.16 0.13 -0.04 2.88 2.76 2j68A1 ASN 531 HB3 -0.11 0.09 -0.11 -0.04 2.79 2.62 2j68A1 ASN 531 HD21 -0.06 0.37 -0.01 -0.04 7.03 7.29 2j68A1 ASN 531 HD22 -0.20 -0.04 -0.40 -0.04 7.74 7.06 2j68A1 LEU 532 H -0.05 0.14 0.14 -0.55 8.37 8.05 2j68A1 LEU 532 HA -0.12 0.09 0.67 -0.75 4.35 4.25 2j68A1 LEU 532 HB2 -0.11 0.03 0.15 -0.04 1.64 1.67 2j68A1 LEU 532 HB3 -0.18 -0.00 0.21 -0.04 1.64 1.63 2j68A1 LEU 532 HG 0.13 -0.03 -0.07 -0.04 1.64 1.64 2j68A1 LEU 532 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 2j68A1 LEU 532 HD23 0.05 -0.00 -0.28 -0.04 0.89 0.61 2j68A1 ALA 533 H -0.52 0.07 -0.28 -0.55 8.40 7.12 2j68A1 ALA 533 HA -1.35 0.21 0.81 -0.75 4.34 3.26 2j68A1 ALA 533 HB3 -1.88 -0.00 0.06 -0.04 1.41 -0.45 2j68A1 GLY 534 H -0.64 0.16 0.08 -0.55 8.43 7.49 2j68A1 GLY 534 HA2 -0.20 0.19 0.41 -0.51 4.01 3.90 2j68A1 GLY 534 HA3 -0.15 -0.00 0.33 -0.51 4.01 3.68 2j68A1 PHE 535 H -0.64 -0.06 -0.78 -0.55 8.34 6.31 2j68A1 PHE 535 HA -0.06 0.04 0.44 -0.75 4.62 4.29 2j68A1 PHE 535 HB2 -0.12 -0.01 0.11 -0.04 3.15 3.09 2j68A1 PHE 535 HB3 -0.09 0.11 0.10 -0.04 3.06 3.14 2j68A1 PHE 535 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 2j68A1 PHE 535 HE2 0.24 0.02 -0.09 -0.04 7.38 7.50 2j68A1 PHE 535 HZ 0.41 0.06 -0.01 -0.04 7.32 7.73 2j68A1 ALA 536 H 0.07 0.22 0.34 -0.55 8.40 8.49 2j68A1 ALA 536 HA -0.03 0.32 0.77 -0.75 4.34 4.65 2j68A1 ALA 536 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2j68A1 LEU 537 H 0.01 0.02 -0.15 -0.55 8.37 7.70 2j68A1 LEU 537 HA -0.05 0.19 0.71 -0.75 4.35 4.43 2j68A1 LEU 537 HB2 -0.06 0.11 0.08 -0.04 1.64 1.73 2j68A1 LEU 537 HB3 -0.08 0.01 0.14 -0.04 1.64 1.66 2j68A1 LEU 537 HG -0.00 -0.09 -0.10 -0.04 1.64 1.41 2j68A1 LEU 537 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 2j68A1 LEU 537 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2j68A1 ALA 538 H -0.06 0.08 -0.48 -0.55 8.40 7.39 2j68A1 ALA 538 HA -0.20 0.11 0.38 -0.75 4.34 3.88 2j68A1 ALA 538 HB3 -0.10 0.02 -0.19 -0.04 1.41 1.10 2j68A1 GLY 539 H -0.22 0.07 -0.09 -0.55 8.43 7.64 2j68A1 GLY 539 HA2 -0.21 0.04 0.17 -0.51 4.01 3.51 2j68A1 GLY 539 HA3 -0.26 0.29 0.34 -0.51 4.01 3.87 2j68A1 ALA 540 H -0.48 0.12 0.40 -0.55 8.40 7.90 2j68A1 ALA 540 HA -0.33 0.09 0.54 -0.75 4.34 3.89 2j68A1 ALA 540 HB3 -1.29 -0.03 0.14 -0.04 1.41 0.19 2j68A1 GLY 541 H -0.34 0.42 -0.18 -0.55 8.43 7.79 2j68A1 GLY 541 HA2 -0.13 0.01 0.29 -0.51 4.01 3.66 2j68A1 GLY 541 HA3 -0.07 0.14 0.61 -0.51 4.01 4.18 2j68A1 PHE 542 H -0.33 0.07 -0.56 -0.55 8.34 6.96 2j68A1 PHE 542 HA -0.12 0.03 0.29 -0.75 4.62 4.06 2j68A1 PHE 542 HB2 -0.55 -0.22 -0.24 -0.04 3.15 2.09 2j68A1 PHE 542 HB3 -0.16 0.31 0.04 -0.04 3.06 3.21 2j68A1 PHE 542 HD2 -0.01 -0.02 -0.13 -0.04 7.28 7.09 2j68A1 PHE 542 HE2 -0.22 0.05 -0.21 -0.04 7.38 6.96 2j68A1 PHE 542 HZ -0.64 -0.04 -0.19 -0.04 7.32 6.41 2j68A1 ASP 543 H 0.03 0.19 0.18 -0.55 8.40 8.25 2j68A1 ASP 543 HA -0.12 0.26 0.94 -0.75 4.63 4.97 2j68A1 ASP 543 HB2 -0.03 0.18 0.12 -0.04 2.71 2.93 2j68A1 ASP 543 HB3 0.01 0.04 0.27 -0.04 2.70 2.98 2j68A1 TRP 544 H -0.08 0.43 0.10 -0.55 7.97 7.87 2j68A1 TRP 544 HA -0.03 0.14 0.45 -0.75 4.62 4.42 2j68A1 TRP 544 HB2 -0.05 -0.00 -0.22 -0.04 3.23 2.92 2j68A1 TRP 544 HB3 -0.04 -0.06 0.04 -0.04 3.23 3.13 2j68A1 TRP 544 HD1 -0.00 0.07 -0.27 -0.04 7.22 6.98 2j68A1 TRP 544 HE1 0.12 0.06 -0.13 -0.04 10.20 10.20 2j68A1 TRP 544 HE3 -0.01 -0.10 -0.21 -0.04 7.59 7.22 2j68A1 TRP 544 HZ2 0.09 0.02 -0.00 -0.04 7.44 7.50 2j68A1 TRP 544 HZ3 0.02 -0.06 -0.01 -0.04 7.13 7.04 2j68A1 TRP 544 HH2 0.02 -0.06 0.04 -0.04 7.19 7.15 2j68A1 LYS 545 H 0.02 0.29 -0.40 -0.55 8.42 7.78 2j68A1 LYS 545 HA -0.00 0.07 0.71 -0.75 4.32 4.35 2j68A1 LYS 545 HB2 -0.10 -0.04 0.15 -0.04 1.87 1.84 2j68A1 LYS 545 HB3 -0.13 0.04 0.09 -0.04 1.79 1.74 2j68A1 LYS 545 HG2 -0.09 0.06 -0.17 -0.04 1.46 1.21 2j68A1 LYS 545 HG3 -0.08 -0.04 -0.24 -0.04 1.46 1.05 2j68A1 LYS 545 HD2 -0.15 -0.09 -0.04 -0.04 1.69 1.37 2j68A1 LYS 545 HD3 -0.28 0.24 -0.22 -0.04 1.68 1.38 2j68A1 LYS 545 HE2 -0.15 0.11 -0.23 -0.04 2.99 2.68 2j68A1 LYS 545 HE3 -0.11 -0.01 -0.10 -0.04 2.99 2.73 2j68A1 ASN 546 H 0.06 0.40 -0.29 -0.55 8.53 8.16 2j68A1 ASN 546 HA 0.01 0.10 0.64 -0.75 4.76 4.76 2j68A1 ASN 546 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 2j68A1 ASN 546 HB3 0.06 0.11 0.02 -0.04 2.79 2.94 2j68A1 ASN 546 HD21 0.09 0.07 -0.01 -0.04 7.03 7.14 2j68A1 ASN 546 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.66 2j68A1 ILE 547 H 0.08 0.06 -0.34 -0.55 8.25 7.50 2j68A1 ILE 547 HA 0.07 0.19 0.39 -0.75 4.18 4.07 2j68A1 ILE 547 HB 0.00 -0.06 0.20 -0.04 1.89 1.99 2j68A1 ILE 547 HG12 0.14 -0.07 0.06 -0.04 1.49 1.58 2j68A1 ILE 547 HG13 0.03 -0.02 0.01 -0.04 1.21 1.18 2j68A1 ILE 547 HG23 -0.08 0.06 -0.10 -0.04 0.93 0.76 2j68A1 ILE 547 HD13 0.04 0.08 -0.01 -0.04 0.88 0.95 2j68A1 LEU 548 H 0.01 0.42 0.07 -0.55 8.37 8.32 2j68A1 LEU 548 HA 0.01 0.04 0.29 -0.75 4.35 3.93 2j68A1 LEU 548 HB2 -0.06 0.06 0.15 -0.04 1.64 1.74 2j68A1 LEU 548 HB3 -0.05 0.00 0.14 -0.04 1.64 1.69 2j68A1 LEU 548 HG -0.13 -0.01 0.02 -0.04 1.64 1.48 2j68A1 LEU 548 HD13 -0.23 -0.00 -0.20 -0.04 0.93 0.46 2j68A1 LEU 548 HD23 -0.34 -0.01 0.06 -0.04 0.89 0.56 2j68A1 LEU 549 H 0.02 0.21 -0.68 -0.55 8.37 7.37 2j68A1 LEU 549 HA 0.02 0.03 0.64 -0.75 4.35 4.28 2j68A1 LEU 549 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 2j68A1 LEU 549 HB3 -0.01 0.12 0.16 -0.04 1.64 1.87 2j68A1 LEU 549 HG -0.01 -0.09 -0.11 -0.04 1.64 1.40 2j68A1 LEU 549 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 2j68A1 LEU 549 HD23 -0.18 0.01 0.01 -0.04 0.89 0.69 2j68A1 ASN 550 H 0.09 0.39 -0.18 -0.55 8.53 8.28 2j68A1 ASN 550 HA 0.14 -0.04 0.44 -0.75 4.76 4.54 2j68A1 ASN 550 HB2 0.07 -0.00 0.17 -0.04 2.88 3.08 2j68A1 ASN 550 HB3 0.13 0.19 0.17 -0.04 2.79 3.24 2j68A1 ASN 550 HD21 0.09 -0.01 0.03 -0.04 7.03 7.09 2j68A1 ASN 550 HD22 0.15 -0.04 0.26 -0.04 7.74 8.07 2j68A1 TYR 551 H 0.31 0.07 -1.06 -0.55 8.29 7.06 2j68A1 TYR 551 HA 0.13 0.16 0.81 -0.75 4.56 4.91 2j68A1 TYR 551 HB2 0.12 0.07 -0.12 -0.04 3.06 3.08 2j68A1 TYR 551 HB3 0.20 0.17 -0.09 -0.04 2.98 3.22 2j68A1 TYR 551 HD2 0.43 0.03 -0.10 -0.04 7.15 7.48 2j68A1 TYR 551 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.59 2j68A1 PHE 552 H 0.55 0.36 0.10 -0.55 8.34 8.80 2j68A1 PHE 552 HA -0.16 0.07 0.51 -0.75 4.62 4.30 2j68A1 PHE 552 HB2 0.09 0.17 0.28 -0.04 3.15 3.64 2j68A1 PHE 552 HB3 -0.01 -0.09 -0.04 -0.04 3.06 2.89 2j68A1 PHE 552 HD2 0.34 -0.03 -0.02 -0.04 7.28 7.53 2j68A1 PHE 552 HE2 0.13 0.00 -0.00 -0.04 7.38 7.47 2j68A1 PHE 552 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.36 2j68A1 THR 553 H 0.22 0.55 0.06 -0.55 8.28 8.56 2j68A1 THR 553 HA -0.01 0.00 0.38 -0.75 4.39 4.01 2j68A1 THR 553 HB 0.24 0.06 0.00 -0.04 4.32 4.59 2j68A1 THR 553 HG23 0.46 0.01 -0.03 -0.04 1.22 1.61 2j68A1 VAL 554 H 0.06 0.21 -0.67 -0.55 8.24 7.29 2j68A1 VAL 554 HA 0.08 0.07 0.38 -0.75 4.13 3.91 2j68A1 VAL 554 HB -0.05 0.21 0.01 -0.04 2.12 2.25 2j68A1 VAL 554 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.80 2j68A1 VAL 554 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93 2j68A1 ILE 555 H -0.16 0.37 -0.22 -0.55 8.25 7.69 2j68A1 ILE 555 HA -0.11 0.02 0.39 -0.75 4.18 3.73 2j68A1 ILE 555 HB -0.27 0.15 0.18 -0.04 1.89 1.91 2j68A1 ILE 555 HG12 -0.34 -0.05 0.01 -0.04 1.49 1.07 2j68A1 ILE 555 HG13 -0.64 0.32 0.14 -0.04 1.21 0.99 2j68A1 ILE 555 HG23 -0.17 -0.02 0.00 -0.04 0.93 0.70 2j68A1 ILE 555 HD13 -0.61 -0.02 -0.01 -0.04 0.88 0.20 2j68A1 GLY 556 H -0.01 0.38 -0.38 -0.55 8.43 7.87 2j68A1 GLY 556 HA2 0.07 0.05 0.47 -0.51 4.01 4.09 2j68A1 GLY 556 HA3 0.12 0.05 0.30 -0.51 4.01 3.98 2j68A1 ILE 557 H 0.22 0.73 0.14 -0.55 8.25 8.79 2j68A1 ILE 557 HA 0.06 0.00 0.37 -0.75 4.18 3.86 2j68A1 ILE 557 HB 0.11 0.07 0.03 -0.04 1.89 2.05 2j68A1 ILE 557 HG12 0.30 0.24 0.19 -0.04 1.49 2.18 2j68A1 ILE 557 HG13 0.20 0.00 -0.00 -0.04 1.21 1.37 2j68A1 ILE 557 HG23 0.04 -0.01 0.03 -0.04 0.93 0.94 2j68A1 ILE 557 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 2j68A1 GLY 558 H 0.05 0.37 -0.70 -0.55 8.43 7.61 2j68A1 GLY 558 HA2 0.05 0.07 0.61 -0.51 4.01 4.22 2j68A1 GLY 558 HA3 0.03 0.14 0.25 -0.51 4.01 3.92 2j68A1 GLY 559 H 0.02 0.50 -0.12 -0.55 8.43 8.28 2j68A1 GLY 559 HA2 -0.01 -0.02 0.48 -0.51 4.01 3.95 2j68A1 GLY 559 HA3 -0.00 0.13 0.37 -0.51 4.01 4.00 2j68A1 ILE 560 H 0.02 0.68 -0.12 -0.55 8.25 8.28 2j68A1 ILE 560 HA -0.04 -0.00 0.29 -0.75 4.18 3.67 2j68A1 ILE 560 HB -0.04 0.19 0.03 -0.04 1.89 2.03 2j68A1 ILE 560 HG12 0.04 0.44 0.01 -0.04 1.49 1.93 2j68A1 ILE 560 HG13 -0.11 -0.05 -0.05 -0.04 1.21 0.96 2j68A1 ILE 560 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2j68A1 ILE 560 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 2j68A1 ILE 561 H -0.05 0.29 -0.58 -0.55 8.25 7.36 2j68A1 ILE 561 HA -0.22 0.01 0.41 -0.75 4.18 3.63 2j68A1 ILE 561 HB -0.05 0.21 0.20 -0.04 1.89 2.20 2j68A1 ILE 561 HG12 -0.07 0.08 0.06 -0.04 1.49 1.52 2j68A1 ILE 561 HG13 -0.04 0.02 0.05 -0.04 1.21 1.20 2j68A1 ILE 561 HG23 -0.23 -0.01 -0.21 -0.04 0.93 0.44 2j68A1 ILE 561 HD13 -0.63 -0.02 -0.04 -0.04 0.88 0.16 2j68A1 THR 562 H -0.03 0.89 0.12 -0.55 8.28 8.71 2j68A1 THR 562 HA 0.00 -0.05 0.31 -0.75 4.39 3.89 2j68A1 THR 562 HB -0.01 0.09 0.15 -0.04 4.32 4.50 2j68A1 THR 562 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 2j68A1 ALA 563 H -0.05 0.45 -0.93 -0.55 8.40 7.32 2j68A1 ALA 563 HA -0.04 0.03 0.64 -0.75 4.34 4.22 2j68A1 ALA 563 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2j68A1 VAL 564 H -0.11 0.89 0.25 -0.55 8.24 8.73 2j68A1 VAL 564 HA -0.09 -0.05 0.36 -0.75 4.13 3.59 2j68A1 VAL 564 HB -0.24 0.06 0.11 -0.04 2.12 2.01 2j68A1 VAL 564 HG13 -0.25 -0.03 0.06 -0.04 0.97 0.72 2j68A1 VAL 564 HG23 -0.17 0.09 0.10 -0.04 0.95 0.94 2j68A1 THR 565 H -0.07 0.34 -1.09 -0.55 8.28 6.92 2j68A1 THR 565 HA -0.02 0.03 0.47 -0.75 4.39 4.11 2j68A1 THR 565 HB -0.00 0.17 -0.03 -0.04 4.32 4.41 2j68A1 THR 565 HG23 0.14 -0.04 -0.12 -0.04 1.22 1.17 2j68A1 GLY 566 H 0.00 0.43 0.07 -0.55 8.43 8.38 2j68A1 GLY 566 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2j68A1 GLY 566 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 2j68A1 ILE 567 H -0.03 0.30 -0.72 -0.55 8.25 7.25 2j68A1 ILE 567 HA -0.04 0.07 0.47 -0.75 4.18 3.93 2j68A1 ILE 567 HB -0.05 0.10 0.02 -0.04 1.89 1.92 2j68A1 ILE 567 HG12 -0.06 0.49 -0.17 -0.04 1.49 1.71 2j68A1 ILE 567 HG13 -0.04 -0.09 -0.16 -0.04 1.21 0.87 2j68A1 ILE 567 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.72 2j68A1 ILE 567 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 2j68A1 LEU 568 H -0.01 0.43 -0.15 -0.55 8.37 8.09 2j68A1 LEU 568 HA 0.01 0.13 0.74 -0.75 4.35 4.47 2j68A1 LEU 568 HB2 -0.02 0.25 0.19 -0.04 1.64 2.01 2j68A1 LEU 568 HB3 0.01 -0.10 0.05 -0.04 1.64 1.56 2j68A1 LEU 568 HG -0.02 -0.07 0.04 -0.04 1.64 1.55 2j68A1 LEU 568 HD13 -0.04 0.03 -0.19 -0.04 0.93 0.69 2j68A1 LEU 568 HD23 -0.11 0.03 0.03 -0.04 0.89 0.80 2j68A1 LEU 569 H 0.05 0.41 -0.13 -0.55 8.37 8.16 2j68A1 LEU 569 HA 0.14 0.00 0.37 -0.75 4.35 4.10 2j68A1 LEU 569 HB2 0.06 0.08 0.10 -0.04 1.64 1.84 2j68A1 LEU 569 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.61 2j68A1 LEU 569 HG 0.19 0.12 -0.14 -0.04 1.64 1.77 2j68A1 LEU 569 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.91 2j68A1 LEU 569 HD23 0.41 -0.01 -0.04 -0.04 0.89 1.21 2j68A1 GLY 570 H 0.04 0.25 -0.16 -0.55 8.43 8.00 2j68A1 GLY 570 HA2 0.06 -0.01 0.31 -0.51 4.01 3.86 2j68A1 GLY 570 HA3 0.03 0.12 0.25 -0.51 4.01 3.89 2j68A1 PRO 571 HA 0.05 -0.00 0.41 -0.51 4.44 4.38 2j68A1 PRO 571 HB2 0.04 0.08 0.06 -0.04 2.28 2.41 2j68A1 PRO 571 HB3 0.02 -0.03 0.08 -0.04 2.02 2.04 2j68A1 PRO 571 HG2 0.00 0.10 0.04 -0.04 2.03 2.14 2j68A1 PRO 571 HG3 -0.01 -0.00 0.03 -0.04 2.03 2.00 2j68A1 PRO 571 HD2 0.03 0.03 -0.36 -0.04 3.68 3.34 2j68A1 PRO 571 HD3 0.01 0.10 0.03 -0.04 3.65 3.75 2j68A1 ILE 572 H 0.08 0.68 -0.23 -0.55 8.25 8.23 2j68A1 ILE 572 HA 0.09 -0.04 0.51 -0.75 4.18 3.99 2j68A1 ILE 572 HB 0.11 0.14 0.24 -0.04 1.89 2.35 2j68A1 ILE 572 HG12 0.06 -0.10 0.01 -0.04 1.49 1.42 2j68A1 ILE 572 HG13 0.06 0.23 0.08 -0.04 1.21 1.54 2j68A1 ILE 572 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.82 2j68A1 ILE 572 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.80 2j68A1 GLY 573 H 0.12 0.89 0.16 -0.55 8.43 9.05 2j68A1 GLY 573 HA2 0.10 -0.04 0.35 -0.51 4.01 3.90 2j68A1 GLY 573 HA3 0.11 0.06 0.29 -0.51 4.01 3.96 2j68A1 PHE 574 H 0.24 0.61 -0.40 -0.55 8.34 8.24 2j68A1 PHE 574 HA 0.04 -0.02 0.38 -0.75 4.62 4.26 2j68A1 PHE 574 HB2 0.03 0.07 0.07 -0.04 3.15 3.29 2j68A1 PHE 574 HB3 0.03 0.16 0.15 -0.04 3.06 3.36 2j68A1 PHE 574 HD2 0.04 0.01 -0.05 -0.04 7.28 7.23 2j68A1 PHE 574 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 2j68A1 PHE 574 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 2j68A1 ALA 575 H 0.22 0.53 0.01 -0.55 8.40 8.61 2j68A1 ALA 575 HA -0.01 -0.05 0.34 -0.75 4.34 3.87 2j68A1 ALA 575 HB3 0.09 -0.01 0.13 -0.04 1.41 1.58 2j68A1 LEU 576 H 0.05 0.76 -0.10 -0.55 8.37 8.53 2j68A1 LEU 576 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 2j68A1 LEU 576 HB2 0.05 0.08 0.11 -0.04 1.64 1.83 2j68A1 LEU 576 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 2j68A1 LEU 576 HG 0.07 0.09 -0.11 -0.04 1.64 1.65 2j68A1 LEU 576 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2j68A1 LEU 576 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2j68A1 LEU 577 H -0.02 0.85 -0.02 -0.55 8.37 8.62 2j68A1 LEU 577 HA -0.07 -0.03 0.48 -0.75 4.35 3.98 2j68A1 LEU 577 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 2j68A1 LEU 577 HB3 -0.06 0.21 0.24 -0.04 1.64 1.99 2j68A1 LEU 577 HG 0.00 -0.02 -0.03 -0.04 1.64 1.56 2j68A1 LEU 577 HD13 -0.09 -0.00 -0.22 -0.04 0.93 0.58 2j68A1 LEU 577 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 2j68A1 GLY 578 H -0.25 1.02 0.04 -0.55 8.43 8.70 2j68A1 GLY 578 HA2 -0.20 -0.03 0.42 -0.51 4.01 3.70 2j68A1 GLY 578 HA3 -0.30 0.03 0.35 -0.51 4.01 3.58 2j68A1 LEU 579 H -0.13 0.20 -1.01 -0.55 8.37 6.88 2j68A1 LEU 579 HA -0.09 0.29 1.05 -0.75 4.35 4.85 2j68A1 LEU 579 HB2 -0.05 0.12 -0.04 -0.04 1.64 1.63 2j68A1 LEU 579 HB3 -0.05 0.14 0.15 -0.04 1.64 1.84 2j68A1 LEU 579 HG -0.04 -0.03 -0.03 -0.04 1.64 1.50 2j68A1 LEU 579 HD13 -0.02 0.06 -0.09 -0.04 0.93 0.84 2j68A1 LEU 579 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 2j68A1 GLY 580 H -0.10 0.43 0.26 -0.55 8.43 8.47 2j68A1 GLY 580 HA2 -0.08 0.06 0.48 -0.51 4.01 3.97 2j68A1 GLY 580 HA3 -0.08 0.03 0.42 -0.51 4.01 3.87 2j68A1 VAL 581 H -0.28 -0.09 -0.62 -0.55 8.24 6.70 2j68A1 VAL 581 HA -0.26 0.22 0.91 -0.75 4.13 4.24 2j68A1 VAL 581 HB -0.88 -0.02 0.05 -0.04 2.12 1.23 2j68A1 VAL 581 HG13 -0.21 0.00 -0.09 -0.04 0.97 0.63 2j68A1 VAL 581 HG23 -1.01 0.02 -0.04 -0.04 0.95 -0.12 2j68A1 GLY 582 H -0.27 0.06 -0.18 -0.55 8.43 7.49 2j68A1 GLY 582 HA2 -0.09 0.10 0.27 -0.51 4.01 3.78 2j68A1 GLY 582 HA3 -0.10 0.16 0.61 -0.51 4.01 4.17 2j68A1 PHE 583 H -0.39 0.01 -0.12 -0.55 8.34 7.29 2j68A1 PHE 583 HA -0.02 0.11 0.55 -0.75 4.62 4.51 2j68A1 PHE 583 HB2 -0.09 0.00 0.09 -0.04 3.15 3.11 2j68A1 PHE 583 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.03 2j68A1 PHE 583 HD2 -0.05 0.03 -0.18 -0.04 7.28 7.04 2j68A1 PHE 583 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 2j68A1 PHE 583 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 2j68A1 LEU 584 H -0.01 0.38 0.16 -0.55 8.37 8.35 2j68A1 LEU 584 HA 0.04 0.09 0.94 -0.75 4.35 4.67 2j68A1 LEU 584 HB2 -0.04 0.35 0.13 -0.04 1.64 2.05 2j68A1 LEU 584 HB3 0.01 -0.15 0.02 -0.04 1.64 1.47 2j68A1 LEU 584 HG 0.01 -0.06 -0.20 -0.04 1.64 1.35 2j68A1 LEU 584 HD13 -0.12 -0.05 -0.03 -0.04 0.93 0.70 2j68A1 LEU 584 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.87 2j68A1 GLN 585 H 0.02 0.09 0.11 -0.55 8.47 8.15 2j68A1 GLN 585 HA 0.00 0.20 0.64 -0.75 4.36 4.44 2j68A1 GLN 585 HB2 0.02 0.02 0.05 -0.04 2.15 2.19 2j68A1 GLN 585 HB3 0.01 -0.06 0.17 -0.04 2.02 2.10 2j68A1 GLN 585 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 2j68A1 GLN 585 HG3 0.03 0.01 -0.04 -0.04 2.39 2.34 2j68A1 GLN 585 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2j68A1 GLN 585 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 2j68A1 ALA 586 H 0.00 0.16 0.16 -0.55 8.40 8.18 2j68A1 ALA 586 HA 0.00 0.04 0.52 -0.75 4.34 4.15 2j68A1 ALA 586 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 2j68A1 ASP 587 H 0.01 0.15 0.21 -0.55 8.40 8.22 2j68A1 ASP 587 HA 0.02 -0.06 0.35 -0.75 4.63 4.19 2j68A1 ASP 587 HB2 0.01 -0.02 -0.18 -0.04 2.71 2.48 2j68A1 ASP 587 HB3 0.01 0.18 0.06 -0.04 2.70 2.92 2j68A1 GLN 588 H 0.02 0.22 -0.40 -0.55 8.47 7.77 2j68A1 GLN 588 HA 0.03 0.23 0.79 -0.75 4.36 4.65 2j68A1 GLN 588 HB2 0.02 0.06 -0.06 -0.04 2.15 2.13 2j68A1 GLN 588 HB3 0.03 0.14 0.04 -0.04 2.02 2.18 2j68A1 GLN 588 HG2 0.05 -0.02 -0.22 -0.04 2.40 2.17 2j68A1 GLN 588 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 2j68A1 GLN 588 HE21 0.05 0.15 0.09 -0.04 6.97 7.22 2j68A1 GLN 588 HE22 0.05 -0.02 0.00 -0.04 7.69 7.69 2j68A1 ALA 589 H 0.03 0.15 0.11 -0.55 8.40 8.15 2j68A1 ALA 589 HA 0.08 0.18 0.52 -0.75 4.34 4.36 2j68A1 ALA 589 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2j68A1 ARG 590 H 0.03 0.05 -0.26 -0.55 8.46 7.74 2j68A1 ARG 590 HA 0.04 0.11 0.59 -0.75 4.34 4.33 2j68A1 ARG 590 HB2 0.03 -0.04 0.04 -0.04 1.90 1.89 2j68A1 ARG 590 HB3 0.03 0.10 -0.00 -0.04 1.80 1.89 2j68A1 ARG 590 HG2 0.03 0.06 0.03 -0.04 1.67 1.74 2j68A1 ARG 590 HG3 0.04 0.07 0.03 -0.04 1.67 1.77 2j68A1 ARG 590 HD2 0.04 -0.13 -0.39 -0.04 3.22 2.70 2j68A1 ARG 590 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 2j68A1 ARG 591 H 0.04 0.26 -0.50 -0.55 8.46 7.70 2j68A1 ARG 591 HA 0.02 0.13 0.56 -0.75 4.34 4.30 2j68A1 ARG 591 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 2j68A1 ARG 591 HB3 0.03 0.12 -0.01 -0.04 1.80 1.90 2j68A1 ARG 591 HG2 0.02 -0.03 0.19 -0.04 1.67 1.80 2j68A1 ARG 591 HG3 0.02 -0.00 0.08 -0.04 1.67 1.72 2j68A1 ARG 591 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 2j68A1 ARG 591 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2j68A1 GLU 592 H 0.05 0.04 -0.81 -0.55 8.60 7.33 2j68A1 GLU 592 HA 0.03 0.18 0.87 -0.75 4.29 4.62 2j68A1 GLU 592 HB2 0.07 0.06 -0.00 -0.04 2.09 2.17 2j68A1 GLU 592 HB3 0.10 0.08 0.16 -0.04 1.99 2.29 2j68A1 GLU 592 HG2 0.09 0.01 -0.29 -0.04 2.34 2.11 2j68A1 GLU 592 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.27 2j68A1 LEU 593 H 0.06 0.83 0.32 -0.55 8.37 9.03 2j68A1 LEU 593 HA 0.06 0.08 0.36 -0.75 4.35 4.10 2j68A1 LEU 593 HB2 0.06 0.07 0.17 -0.04 1.64 1.89 2j68A1 LEU 593 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 2j68A1 LEU 593 HG 0.08 0.08 0.01 -0.04 1.64 1.77 2j68A1 LEU 593 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 2j68A1 LEU 593 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2j68A1 VAL 594 H 0.03 0.23 -0.45 -0.55 8.24 7.50 2j68A1 VAL 594 HA 0.01 0.02 0.41 -0.75 4.13 3.82 2j68A1 VAL 594 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 2j68A1 VAL 594 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 2j68A1 VAL 594 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 2j68A1 LYS 595 H 0.02 0.13 -0.36 -0.55 8.42 7.65 2j68A1 LYS 595 HA -0.00 -0.02 0.31 -0.75 4.32 3.86 2j68A1 LYS 595 HB2 0.01 0.12 0.21 -0.04 1.87 2.16 2j68A1 LYS 595 HB3 0.01 0.01 0.24 -0.04 1.79 2.01 2j68A1 LYS 595 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.39 2j68A1 LYS 595 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2j68A1 LYS 595 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 2j68A1 LYS 595 HD3 -0.02 0.07 -0.92 -0.04 1.68 0.77 2j68A1 LYS 595 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.82 2j68A1 LYS 595 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2j68A1 THR 596 H 0.00 0.82 -0.41 -0.55 8.28 8.15 2j68A1 THR 596 HA -0.03 0.01 0.45 -0.75 4.39 4.08 2j68A1 THR 596 HB 0.00 0.09 0.13 -0.04 4.32 4.50 2j68A1 THR 596 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 2j68A1 ALA 597 H -0.00 0.77 0.14 -0.55 8.40 8.76 2j68A1 ALA 597 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 2j68A1 ALA 597 HB3 -0.02 -0.02 0.20 -0.04 1.41 1.54 2j68A1 LYS 598 H -0.02 0.26 0.05 -0.55 8.42 8.16 2j68A1 LYS 598 HA -0.03 -0.07 0.34 -0.75 4.32 3.80 2j68A1 LYS 598 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2j68A1 LYS 598 HB3 -0.02 0.12 -0.01 -0.04 1.79 1.85 2j68A1 LYS 598 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 2j68A1 LYS 598 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.37 2j68A1 LYS 598 HD2 -0.02 0.06 -0.20 -0.04 1.69 1.49 2j68A1 LYS 598 HD3 -0.03 -0.02 -0.47 -0.04 1.68 1.12 2j68A1 LYS 598 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 2j68A1 LYS 598 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2j68A1 LYS 599 H -0.03 0.34 -0.58 -0.55 8.42 7.60 2j68A1 LYS 599 HA -0.05 -0.06 0.39 -0.75 4.32 3.86 2j68A1 LYS 599 HB2 -0.03 0.03 0.17 -0.04 1.87 2.00 2j68A1 LYS 599 HB3 -0.03 0.21 0.31 -0.04 1.79 2.24 2j68A1 LYS 599 HG2 -0.05 -0.00 -0.23 -0.04 1.46 1.13 2j68A1 LYS 599 HG3 -0.05 -0.07 -0.01 -0.04 1.46 1.29 2j68A1 LYS 599 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2j68A1 LYS 599 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 2j68A1 LYS 599 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2j68A1 LYS 599 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2j68A1 GLU 600 H -0.03 0.82 0.23 -0.55 8.60 9.06 2j68A1 GLU 600 HA -0.05 0.00 0.44 -0.75 4.29 3.92 2j68A1 GLU 600 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 2j68A1 GLU 600 HB3 0.08 -0.08 0.02 -0.04 1.99 1.97 2j68A1 GLU 600 HG2 -0.01 0.25 0.13 -0.04 2.34 2.67 2j68A1 GLU 600 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2j68A1 LEU 601 H -0.04 0.60 -0.09 -0.55 8.37 8.29 2j68A1 LEU 601 HA -0.03 -0.05 0.49 -0.75 4.35 4.01 2j68A1 LEU 601 HB2 -0.06 0.09 0.08 -0.04 1.64 1.71 2j68A1 LEU 601 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.51 2j68A1 LEU 601 HG -0.13 0.00 -0.02 -0.04 1.64 1.46 2j68A1 LEU 601 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 2j68A1 LEU 601 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.61 2j68A1 VAL 602 H -0.06 0.59 0.04 -0.55 8.24 8.26 2j68A1 VAL 602 HA -0.06 -0.04 0.38 -0.75 4.13 3.65 2j68A1 VAL 602 HB -0.06 0.14 0.06 -0.04 2.12 2.22 2j68A1 VAL 602 HG13 -0.05 -0.03 0.09 -0.04 0.97 0.94 2j68A1 VAL 602 HG23 -0.04 0.05 0.12 -0.04 0.95 1.04 2j68A1 LYS 603 H -0.12 0.11 -1.25 -0.55 8.42 6.60 2j68A1 LYS 603 HA -0.20 0.06 0.72 -0.75 4.32 4.14 2j68A1 LYS 603 HB2 -0.20 0.04 0.09 -0.04 1.87 1.76 2j68A1 LYS 603 HB3 -0.28 0.11 0.26 -0.04 1.79 1.84 2j68A1 LYS 603 HG2 -1.43 -0.03 -0.06 -0.04 1.46 -0.11 2j68A1 LYS 603 HG3 -0.37 -0.07 0.12 -0.04 1.46 1.10 2j68A1 LYS 603 HD2 -0.14 -0.02 -0.02 -0.04 1.69 1.47 2j68A1 LYS 603 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.47 2j68A1 LYS 603 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2j68A1 LYS 603 HE3 0.16 -0.01 -0.00 -0.04 2.99 3.10 2j68A1 HIS 604 H -0.06 0.51 0.15 -0.55 8.41 8.46 2j68A1 HIS 604 HA -0.03 0.13 0.93 -0.75 4.63 4.91 2j68A1 HIS 604 HB2 -0.05 0.03 0.07 -0.04 3.26 3.28 2j68A1 HIS 604 HB3 -0.04 -0.12 0.01 -0.04 3.20 3.00 2j68A1 HIS 604 HD2 -0.04 0.00 -0.04 -0.04 6.97 6.85 2j68A1 HIS 604 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.64 2j68A1 LEU 605 H 0.01 0.51 0.36 -0.55 8.37 8.70 2j68A1 LEU 605 HA -0.02 -0.03 0.37 -0.75 4.35 3.91 2j68A1 LEU 605 HB2 -0.05 0.11 0.16 -0.04 1.64 1.81 2j68A1 LEU 605 HB3 -0.06 0.04 0.01 -0.04 1.64 1.59 2j68A1 LEU 605 HG -0.10 -0.01 0.07 -0.04 1.64 1.55 2j68A1 LEU 605 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 2j68A1 LEU 605 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.71 2j68A1 PRO 606 HA -0.02 0.01 0.42 -0.51 4.44 4.34 2j68A1 PRO 606 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2j68A1 PRO 606 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 2j68A1 PRO 606 HG2 -0.03 0.01 -0.15 -0.04 2.03 1.82 2j68A1 PRO 606 HG3 -0.04 0.16 -0.06 -0.04 2.03 2.04 2j68A1 PRO 606 HD2 -0.03 0.01 -0.45 -0.04 3.68 3.17 2j68A1 PRO 606 HD3 -0.04 0.11 0.02 -0.04 3.65 3.70 2j68A1 GLN 607 H 0.02 0.43 -0.25 -0.55 8.47 8.13 2j68A1 GLN 607 HA 0.04 0.05 0.52 -0.75 4.36 4.21 2j68A1 GLN 607 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 2j68A1 GLN 607 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2j68A1 GLN 607 HG2 0.05 0.02 0.02 -0.04 2.40 2.44 2j68A1 GLN 607 HG3 0.05 -0.05 -0.02 -0.04 2.39 2.33 2j68A1 GLN 607 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2j68A1 GLN 607 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 2j68A1 VAL 608 H 0.03 0.56 -0.01 -0.55 8.24 8.26 2j68A1 VAL 608 HA 0.02 0.01 0.33 -0.75 4.13 3.74 2j68A1 VAL 608 HB -0.02 -0.04 -0.03 -0.04 2.12 1.99 2j68A1 VAL 608 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2j68A1 VAL 608 HG23 -0.03 0.01 0.01 -0.04 0.95 0.91 2j68A1 ALA 609 H -0.00 0.85 -0.13 -0.55 8.40 8.57 2j68A1 ALA 609 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 2j68A1 ALA 609 HB3 -0.05 0.03 0.13 -0.04 1.41 1.47 2j68A1 HIS 610 H 0.12 0.53 -0.07 -0.55 8.41 8.46 2j68A1 HIS 610 HA 0.03 -0.05 0.32 -0.75 4.63 4.17 2j68A1 HIS 610 HB2 -0.00 0.08 0.19 -0.04 3.26 3.49 2j68A1 HIS 610 HB3 0.00 0.16 0.18 -0.04 3.20 3.50 2j68A1 HIS 610 HD2 -0.01 0.01 -0.11 -0.04 6.97 6.82 2j68A1 HIS 610 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2j68A1 GLU 611 H 0.09 0.64 -0.20 -0.55 8.60 8.58 2j68A1 GLU 611 HA -0.04 -0.00 0.41 -0.75 4.29 3.91 2j68A1 GLU 611 HB2 0.02 0.06 0.10 -0.04 2.09 2.22 2j68A1 GLU 611 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 2j68A1 GLU 611 HG2 0.06 -0.07 0.01 -0.04 2.34 2.30 2j68A1 GLU 611 HG3 0.07 0.63 0.02 -0.04 2.34 3.02 2j68A1 GLN 612 H 0.04 0.74 -0.10 -0.55 8.47 8.60 2j68A1 GLN 612 HA 0.03 0.02 0.57 -0.75 4.36 4.23 2j68A1 GLN 612 HB2 0.13 0.19 0.26 -0.04 2.15 2.70 2j68A1 GLN 612 HB3 0.23 -0.16 0.04 -0.04 2.02 2.08 2j68A1 GLN 612 HG2 0.03 0.13 0.01 -0.04 2.40 2.53 2j68A1 GLN 612 HG3 0.05 -0.06 -0.03 -0.04 2.39 2.32 2j68A1 GLN 612 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2j68A1 GLN 612 HE22 -0.00 0.02 -0.10 -0.04 7.69 7.57 2j68A1 SER 613 H 0.12 0.85 0.06 -0.55 8.46 8.95 2j68A1 SER 613 HA 0.07 -0.09 0.42 -0.75 4.49 4.14 2j68A1 SER 613 HB2 0.20 0.01 0.28 -0.04 3.95 4.40 2j68A1 SER 613 HB3 0.34 -0.05 0.08 -0.04 3.93 4.25 2j68A1 GLN 614 H -0.01 0.27 -1.33 -0.55 8.47 6.85 2j68A1 GLN 614 HA 0.00 0.10 0.77 -0.75 4.36 4.48 2j68A1 GLN 614 HB2 -0.14 0.09 0.05 -0.04 2.15 2.11 2j68A1 GLN 614 HB3 -0.04 0.28 0.10 -0.04 2.02 2.32 2j68A1 GLN 614 HG2 -0.06 0.01 0.06 -0.04 2.40 2.36 2j68A1 GLN 614 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 2j68A1 GLN 614 HE21 -0.11 -0.01 0.05 -0.04 6.97 6.85 2j68A1 GLN 614 HE22 0.05 -0.01 0.09 -0.04 7.69 7.78 2j68A1 VAL 615 H 0.00 0.63 0.14 -0.55 8.24 8.46 2j68A1 VAL 615 HA 0.13 0.14 0.73 -0.75 4.13 4.38 2j68A1 VAL 615 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 2j68A1 VAL 615 HG13 0.16 -0.01 0.03 -0.04 0.97 1.11 2j68A1 VAL 615 HG23 -0.01 0.08 0.12 -0.04 0.95 1.10 2j68A1 VAL 616 H -0.08 0.20 -0.01 -0.55 8.24 7.80 2j68A1 VAL 616 HA 0.04 0.05 0.38 -0.75 4.13 3.85 2j68A1 VAL 616 HB -0.24 0.07 0.09 -0.04 2.12 2.00 2j68A1 VAL 616 HG13 0.20 0.02 -0.20 -0.04 0.97 0.94 2j68A1 VAL 616 HG23 -0.63 0.01 0.00 -0.04 0.95 0.29 2j68A1 TYR 617 H 0.16 0.13 -0.60 -0.55 8.29 7.43 2j68A1 TYR 617 HA 0.05 0.14 0.51 -0.75 4.56 4.50 2j68A1 TYR 617 HB2 0.01 0.16 0.23 -0.04 3.06 3.41 2j68A1 TYR 617 HB3 0.01 0.08 0.11 -0.04 2.98 3.14 2j68A1 TYR 617 HD2 0.03 0.12 0.03 -0.04 7.15 7.29 2j68A1 TYR 617 HE2 0.02 -0.02 -0.19 -0.04 6.85 6.61 2j68A1 ASN 618 H 0.19 0.32 -0.23 -0.55 8.53 8.27 2j68A1 ASN 618 HA 0.05 0.00 0.36 -0.75 4.76 4.42 2j68A1 ASN 618 HB2 0.16 0.15 0.18 -0.04 2.88 3.33 2j68A1 ASN 618 HB3 0.11 -0.04 0.06 -0.04 2.79 2.87 2j68A1 ASN 618 HD21 0.10 -0.01 0.06 -0.04 7.03 7.14 2j68A1 ASN 618 HD22 0.12 -0.02 0.07 -0.04 7.74 7.86 2j68A1 ALA 619 H -0.00 0.34 -0.44 -0.55 8.40 7.75 2j68A1 ALA 619 HA -0.24 0.06 0.53 -0.75 4.34 3.93 2j68A1 ALA 619 HB3 -0.27 0.03 0.08 -0.04 1.41 1.20 2j68A1 VAL 620 H -0.04 0.54 -0.00 -0.55 8.24 8.19 2j68A1 VAL 620 HA 0.01 0.03 0.51 -0.75 4.13 3.92 2j68A1 VAL 620 HB -0.06 0.11 0.19 -0.04 2.12 2.32 2j68A1 VAL 620 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 2j68A1 VAL 620 HG23 0.06 0.03 0.05 -0.04 0.95 1.05 2j68A1 LYS 621 H -0.15 0.60 -0.11 -0.55 8.42 8.21 2j68A1 LYS 621 HA -0.04 0.00 0.41 -0.75 4.32 3.95 2j68A1 LYS 621 HB2 -0.35 0.03 0.04 -0.04 1.87 1.54 2j68A1 LYS 621 HB3 -0.09 0.07 0.08 -0.04 1.79 1.81 2j68A1 LYS 621 HG2 0.00 -0.02 -0.22 -0.04 1.46 1.19 2j68A1 LYS 621 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.32 2j68A1 LYS 621 HD2 0.05 0.01 -0.05 -0.04 1.69 1.65 2j68A1 LYS 621 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 2j68A1 LYS 621 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 2j68A1 LYS 621 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2j68A1 GLU 622 H -0.03 0.48 -0.30 -0.55 8.60 8.20 2j68A1 GLU 622 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 2j68A1 GLU 622 HB2 -0.06 0.30 0.30 -0.04 2.09 2.59 2j68A1 GLU 622 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.95 2j68A1 GLU 622 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 2j68A1 GLU 622 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 2j68A1 CYS 623 H -0.03 0.57 -0.02 -0.55 8.50 8.47 2j68A1 CYS 623 HA -0.04 -0.04 0.41 -0.75 4.58 4.15 2j68A1 CYS 623 HB2 -0.11 0.15 0.21 -0.04 2.97 3.17 2j68A1 CYS 623 HB3 -0.23 0.01 0.03 -0.04 2.97 2.74 2j68A1 PHE 624 H 0.17 0.43 -0.27 -0.55 8.34 8.12 2j68A1 PHE 624 HA 0.18 0.02 0.57 -0.75 4.62 4.63 2j68A1 PHE 624 HB2 -0.09 0.12 0.14 -0.04 3.15 3.28 2j68A1 PHE 624 HB3 -0.14 -0.04 0.13 -0.04 3.06 2.97 2j68A1 PHE 624 HD2 -0.42 0.18 0.10 -0.04 7.28 7.09 2j68A1 PHE 624 HE2 -0.70 -0.03 -0.01 -0.04 7.38 6.60 2j68A1 PHE 624 HZ -0.32 -0.00 0.07 -0.04 7.32 7.02 2j68A1 ASP 625 H 0.12 0.58 -0.17 -0.55 8.40 8.39 2j68A1 ASP 625 HA 0.10 0.05 0.76 -0.75 4.63 4.80 2j68A1 ASP 625 HB2 0.06 0.09 0.19 -0.04 2.71 3.00 2j68A1 ASP 625 HB3 0.05 -0.08 0.06 -0.04 2.70 2.69 2j68A1 SER 626 H 0.11 0.62 0.00 -0.55 8.46 8.64 2j68A1 SER 626 HA 0.07 0.04 0.45 -0.75 4.49 4.29 2j68A1 SER 626 HB2 0.08 -0.04 0.07 -0.04 3.95 4.02 2j68A1 SER 626 HB3 0.06 0.05 0.12 -0.04 3.93 4.12 2j68A1 TYR 627 H 0.29 0.42 -0.04 -0.55 8.29 8.41 2j68A1 TYR 627 HA 0.17 -0.00 0.35 -0.75 4.56 4.32 2j68A1 TYR 627 HB2 0.34 0.03 0.13 -0.04 3.06 3.52 2j68A1 TYR 627 HB3 0.29 0.06 0.14 -0.04 2.98 3.42 2j68A1 TYR 627 HD2 0.29 0.00 -0.18 -0.04 7.15 7.22 2j68A1 TYR 627 HE2 0.38 0.09 -0.00 -0.04 6.85 7.28 2j68A1 GLU 628 H 0.30 0.44 -0.31 -0.55 8.60 8.48 2j68A1 GLU 628 HA 0.14 -0.01 0.42 -0.75 4.29 4.09 2j68A1 GLU 628 HB2 0.12 0.09 0.17 -0.04 2.09 2.42 2j68A1 GLU 628 HB3 0.09 0.05 0.20 -0.04 1.99 2.29 2j68A1 GLU 628 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.30 2j68A1 GLU 628 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2j68A1 ARG 629 H 0.07 0.70 -0.15 -0.55 8.46 8.53 2j68A1 ARG 629 HA 0.00 -0.04 0.37 -0.75 4.34 3.91 2j68A1 ARG 629 HB2 0.04 0.20 0.30 -0.04 1.90 2.39 2j68A1 ARG 629 HB3 0.01 -0.08 0.03 -0.04 1.80 1.71 2j68A1 ARG 629 HG2 0.01 -0.08 0.08 -0.04 1.67 1.64 2j68A1 ARG 629 HG3 0.03 0.05 0.11 -0.04 1.67 1.82 2j68A1 ARG 629 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2j68A1 ARG 629 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 2j68A1 GLU 630 H 0.00 0.61 -0.16 -0.55 8.60 8.51 2j68A1 GLU 630 HA -0.08 -0.01 0.48 -0.75 4.29 3.93 2j68A1 GLU 630 HB2 -0.02 0.17 0.14 -0.04 2.09 2.35 2j68A1 GLU 630 HB3 -0.07 -0.02 -0.03 -0.04 1.99 1.83 2j68A1 GLU 630 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.27 2j68A1 GLU 630 HG3 0.02 0.01 -0.00 -0.04 2.34 2.32 2j68A1 VAL 631 H -0.14 0.67 0.12 -0.55 8.24 8.33 2j68A1 VAL 631 HA -0.01 -0.06 0.37 -0.75 4.13 3.68 2j68A1 VAL 631 HB -0.03 0.11 0.12 -0.04 2.12 2.27 2j68A1 VAL 631 HG13 0.33 -0.02 -0.11 -0.04 0.97 1.13 2j68A1 VAL 631 HG23 -0.37 0.01 0.06 -0.04 0.95 0.60 2j68A1 SER 632 H -0.04 0.72 -0.40 -0.55 8.46 8.18 2j68A1 SER 632 HA -0.09 -0.03 0.44 -0.75 4.49 4.05 2j68A1 SER 632 HB2 -0.04 0.24 0.19 -0.04 3.95 4.30 2j68A1 SER 632 HB3 -0.05 -0.09 0.01 -0.04 3.93 3.76 2j68A1 LYS 633 H -0.07 0.59 0.09 -0.55 8.42 8.48 2j68A1 LYS 633 HA -0.07 -0.04 0.40 -0.75 4.32 3.86 2j68A1 LYS 633 HB2 -0.10 0.19 0.32 -0.04 1.87 2.24 2j68A1 LYS 633 HB3 -0.12 -0.07 0.01 -0.04 1.79 1.57 2j68A1 LYS 633 HG2 -0.05 0.01 0.11 -0.04 1.46 1.49 2j68A1 LYS 633 HG3 -0.06 0.01 0.05 -0.04 1.46 1.41 2j68A1 LYS 633 HD2 -0.06 -0.06 0.03 -0.04 1.69 1.56 2j68A1 LYS 633 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 2j68A1 LYS 633 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.89 2j68A1 LYS 633 HE3 -0.11 -0.02 -0.05 -0.04 2.99 2.78 2j68A1 ARG 634 H -0.14 0.60 -0.09 -0.55 8.46 8.28 2j68A1 ARG 634 HA -0.13 -0.03 0.39 -0.75 4.34 3.82 2j68A1 ARG 634 HB2 -0.06 0.14 0.10 -0.04 1.90 2.04 2j68A1 ARG 634 HB3 -0.05 -0.15 0.04 -0.04 1.80 1.60 2j68A1 ARG 634 HG2 -0.39 -0.05 -0.00 -0.04 1.67 1.18 2j68A1 ARG 634 HG3 -0.35 0.14 0.00 -0.04 1.67 1.43 2j68A1 ARG 634 HD2 -0.70 0.02 -0.06 -0.04 3.22 2.43 2j68A1 ARG 634 HD3 -1.01 -0.06 -0.08 -0.04 3.22 2.03 2j68A1 ILE 635 H -0.17 0.65 -0.13 -0.55 8.25 8.06 2j68A1 ILE 635 HA -0.43 -0.05 0.55 -0.75 4.18 3.50 2j68A1 ILE 635 HB -0.35 0.11 0.22 -0.04 1.89 1.83 2j68A1 ILE 635 HG12 -1.81 -0.17 -0.01 -0.04 1.49 -0.54 2j68A1 ILE 635 HG13 -0.44 0.42 0.13 -0.04 1.21 1.28 2j68A1 ILE 635 HG23 -0.67 -0.04 -0.02 -0.04 0.93 0.16 2j68A1 ILE 635 HD13 -1.31 -0.01 -0.07 -0.04 0.88 -0.56 2j68A1 ASN 636 H -0.12 0.77 0.14 -0.55 8.53 8.77 2j68A1 ASN 636 HA -0.05 -0.02 0.44 -0.75 4.76 4.38 2j68A1 ASN 636 HB2 -0.05 0.10 0.12 -0.04 2.88 3.01 2j68A1 ASN 636 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.70 2j68A1 ASN 636 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 2j68A1 ASN 636 HD22 -0.05 0.00 -0.11 -0.04 7.74 7.54 2j68A1 ASP 637 H -0.06 0.81 -0.17 -0.55 8.40 8.44 2j68A1 ASP 637 HA -0.01 -0.05 0.33 -0.75 4.63 4.15 2j68A1 ASP 637 HB2 -0.07 0.40 0.10 -0.04 2.71 3.11 2j68A1 ASP 637 HB3 -0.05 0.03 0.04 -0.04 2.70 2.68 2j68A1 ASP 638 H -0.02 0.43 -0.28 -0.55 8.40 7.98 2j68A1 ASP 638 HA 0.01 -0.00 0.51 -0.75 4.63 4.39 2j68A1 ASP 638 HB2 0.10 0.03 0.24 -0.04 2.71 3.04 2j68A1 ASP 638 HB3 0.12 0.05 0.24 -0.04 2.70 3.06 2j68A1 ILE 639 H 0.03 0.51 0.09 -0.55 8.25 8.33 2j68A1 ILE 639 HA -0.05 -0.01 0.38 -0.75 4.18 3.75 2j68A1 ILE 639 HB 0.02 0.07 0.23 -0.04 1.89 2.16 2j68A1 ILE 639 HG12 0.01 0.27 0.12 -0.04 1.49 1.85 2j68A1 ILE 639 HG13 -0.01 -0.05 -0.03 -0.04 1.21 1.08 2j68A1 ILE 639 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 2j68A1 ILE 639 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.82 2j68A1 VAL 640 H 0.03 0.83 -0.00 -0.55 8.24 8.55 2j68A1 VAL 640 HA 0.09 -0.02 0.34 -0.75 4.13 3.79 2j68A1 VAL 640 HB 0.03 0.06 0.06 -0.04 2.12 2.24 2j68A1 VAL 640 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.86 2j68A1 VAL 640 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 2j68A1 SER 641 H 0.07 0.51 -0.20 -0.55 8.46 8.29 2j68A1 SER 641 HA 0.08 -0.05 0.59 -0.75 4.49 4.35 2j68A1 SER 641 HB2 0.11 0.12 0.31 -0.04 3.95 4.45 2j68A1 SER 641 HB3 0.18 0.12 0.15 -0.04 3.93 4.34 2j68A1 ARG 642 H 0.11 0.61 0.11 -0.55 8.46 8.74 2j68A1 ARG 642 HA 0.17 0.05 0.42 -0.75 4.34 4.22 2j68A1 ARG 642 HB2 0.04 0.06 0.11 -0.04 1.90 2.06 2j68A1 ARG 642 HB3 0.12 -0.01 0.08 -0.04 1.80 1.95 2j68A1 ARG 642 HG2 0.12 -0.04 0.08 -0.04 1.67 1.79 2j68A1 ARG 642 HG3 0.06 0.36 0.10 -0.04 1.67 2.15 2j68A1 ARG 642 HD2 0.07 -0.10 -0.05 -0.04 3.22 3.10 2j68A1 ARG 642 HD3 -0.16 -0.01 -0.02 -0.04 3.22 2.99 2j68A1 LYS 643 H 0.25 0.43 -0.35 -0.55 8.42 8.19 2j68A1 LYS 643 HA 0.16 0.06 0.50 -0.75 4.32 4.29 2j68A1 LYS 643 HB2 0.34 0.16 0.10 -0.04 1.87 2.44 2j68A1 LYS 643 HB3 0.11 0.01 0.04 -0.04 1.79 1.91 2j68A1 LYS 643 HG2 -0.12 -0.04 0.02 -0.04 1.46 1.28 2j68A1 LYS 643 HG3 -0.35 0.00 0.02 -0.04 1.46 1.08 2j68A1 LYS 643 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2j68A1 LYS 643 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 2j68A1 LYS 643 HE2 0.79 -0.01 -0.04 -0.04 2.99 3.68 2j68A1 LYS 643 HE3 0.26 0.04 -0.11 -0.04 2.99 3.14 2j68A1 SER 644 H 0.10 0.58 0.06 -0.55 8.46 8.66 2j68A1 SER 644 HA 0.03 -0.07 0.43 -0.75 4.49 4.12 2j68A1 SER 644 HB2 0.05 0.11 0.11 -0.04 3.95 4.18 2j68A1 SER 644 HB3 0.03 -0.10 0.04 -0.04 3.93 3.86 2j68A1 GLU 645 H 0.08 0.58 -0.38 -0.55 8.60 8.35 2j68A1 GLU 645 HA 0.03 0.04 0.30 -0.75 4.29 3.91 2j68A1 GLU 645 HB2 0.09 0.09 0.14 -0.04 2.09 2.37 2j68A1 GLU 645 HB3 0.09 0.18 0.12 -0.04 1.99 2.34 2j68A1 GLU 645 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 2j68A1 GLU 645 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 2j68A1 LEU 646 H 0.05 0.33 -0.33 -0.55 8.37 7.88 2j68A1 LEU 646 HA 0.01 0.10 0.55 -0.75 4.35 4.26 2j68A1 LEU 646 HB2 -0.03 0.11 0.19 -0.04 1.64 1.86 2j68A1 LEU 646 HB3 -0.03 -0.09 0.03 -0.04 1.64 1.51 2j68A1 LEU 646 HG 0.07 0.13 0.08 -0.04 1.64 1.88 2j68A1 LEU 646 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.85 2j68A1 LEU 646 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2j68A1 ASP 647 H 0.00 0.49 0.10 -0.55 8.40 8.44 2j68A1 ASP 647 HA -0.01 -0.01 0.43 -0.75 4.63 4.28 2j68A1 ASP 647 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 2j68A1 ASP 647 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.60 2j68A1 ASN 648 H 0.01 0.82 -0.05 -0.55 8.53 8.76 2j68A1 ASN 648 HA 0.00 -0.07 0.32 -0.75 4.76 4.25 2j68A1 ASN 648 HB2 0.01 0.31 0.00 -0.04 2.88 3.16 2j68A1 ASN 648 HB3 0.00 -0.19 0.03 -0.04 2.79 2.60 2j68A1 ASN 648 HD21 0.02 -0.20 -0.19 -0.04 7.03 6.62 2j68A1 ASN 648 HD22 0.01 0.36 -0.22 -0.04 7.74 7.85 2j68A1 LEU 649 H 0.00 0.32 -0.45 -0.55 8.37 7.71 2j68A1 LEU 649 HA 0.00 0.15 0.37 -0.75 4.35 4.13 2j68A1 LEU 649 HB2 0.01 0.17 0.19 -0.04 1.64 1.96 2j68A1 LEU 649 HB3 0.00 -0.08 0.09 -0.04 1.64 1.61 2j68A1 LEU 649 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2j68A1 LEU 649 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 2j68A1 LEU 649 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2j68A1 VAL 650 H -0.00 0.40 0.01 -0.55 8.24 8.10 2j68A1 VAL 650 HA -0.00 -0.04 0.42 -0.75 4.13 3.75 2j68A1 VAL 650 HB -0.01 0.11 0.17 -0.04 2.12 2.35 2j68A1 VAL 650 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.86 2j68A1 VAL 650 HG23 -0.01 0.05 0.08 -0.04 0.95 1.03 2j68A1 LYS 651 H -0.00 0.65 -0.12 -0.55 8.42 8.39 2j68A1 LYS 651 HA -0.00 -0.05 0.27 -0.75 4.32 3.78 2j68A1 LYS 651 HB2 0.00 0.16 -0.01 -0.04 1.87 1.98 2j68A1 LYS 651 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 2j68A1 LYS 651 HG2 -0.00 0.56 -0.10 -0.04 1.46 1.88 2j68A1 LYS 651 HG3 0.00 -0.10 -0.11 -0.04 1.46 1.21 2j68A1 LYS 651 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2j68A1 LYS 651 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2j68A1 LYS 651 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2j68A1 LYS 651 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 2j68A1 GLN 652 H 0.00 0.54 -0.71 -0.55 8.47 7.75 2j68A1 GLN 652 HA 0.00 0.02 0.95 -0.75 4.36 4.57 2j68A1 GLN 652 HB2 0.00 0.16 0.18 -0.04 2.15 2.45 2j68A1 GLN 652 HB3 0.00 -0.11 -0.00 -0.04 2.02 1.87 2j68A1 GLN 652 HG2 0.00 0.13 -0.05 -0.04 2.40 2.44 2j68A1 GLN 652 HG3 0.00 -0.05 -0.09 -0.04 2.39 2.20 2j68A1 GLN 652 HE21 0.00 -0.01 0.08 -0.04 6.97 7.00 2j68A1 GLN 652 HE22 0.00 -0.09 -0.06 -0.04 7.69 7.50 2j68A1 LYS 653 H 0.00 0.63 0.26 -0.55 8.42 8.75 2j68A1 LYS 653 HA 0.00 0.02 0.41 -0.75 4.32 4.00 2j68A1 LYS 653 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2j68A1 LYS 653 HB3 0.00 -0.15 0.12 -0.04 1.79 1.73 2j68A1 LYS 653 HG2 0.01 -0.01 0.09 -0.04 1.46 1.50 2j68A1 LYS 653 HG3 0.00 0.10 -0.01 -0.04 1.46 1.52 2j68A1 LYS 653 HD2 0.00 -0.08 -0.09 -0.04 1.69 1.47 2j68A1 LYS 653 HD3 0.00 -0.22 0.03 -0.04 1.68 1.45 2j68A1 LYS 653 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.83 2j68A1 LYS 653 HE3 0.01 0.34 -0.03 -0.04 2.99 3.27 2j68A1 GLN 654 H -0.00 0.33 -0.53 -0.55 8.47 7.73 2j68A1 GLN 654 HA -0.00 0.09 0.79 -0.75 4.36 4.48 2j68A1 GLN 654 HB2 -0.00 0.06 -0.07 -0.04 2.15 2.09 2j68A1 GLN 654 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.99 2j68A1 GLN 654 HG2 -0.00 -0.09 -0.06 -0.04 2.40 2.21 2j68A1 GLN 654 HG3 -0.00 0.23 0.00 -0.04 2.39 2.58 2j68A1 GLN 654 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2j68A1 GLN 654 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.57 2j68A1 THR 655 H 0.00 0.27 -0.19 -0.55 8.28 7.81 2j68A1 THR 655 HA 0.00 0.13 1.12 -0.75 4.39 4.89 2j68A1 THR 655 HB 0.00 0.12 0.36 -0.04 4.32 4.77 2j68A1 THR 655 HG23 0.00 -0.04 -0.08 -0.04 1.22 1.06 2j68A1 ARG 656 H 0.00 0.22 0.28 -0.55 8.46 8.41 2j68A1 ARG 656 HA 0.00 0.13 0.83 -0.75 4.34 4.54 2j68A1 ARG 656 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 2j68A1 ARG 656 HB3 0.00 -0.13 0.12 -0.04 1.80 1.76 2j68A1 ARG 656 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2j68A1 ARG 656 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 2j68A1 ARG 656 HD2 0.00 0.15 -0.02 -0.04 3.22 3.31 2j68A1 ARG 656 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2j68A1 GLU 657 H 0.00 0.24 0.11 -0.55 8.60 8.40 2j68A1 GLU 657 HA 0.00 0.17 0.73 -0.75 4.29 4.44 2j68A1 GLU 657 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 2j68A1 GLU 657 HB3 0.00 0.06 -0.12 -0.04 1.99 1.89 2j68A1 GLU 657 HG2 0.00 -0.02 0.09 -0.04 2.34 2.38 2j68A1 GLU 657 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.25 2j68A1 ILE 658 H 0.01 0.21 0.07 -0.55 8.25 7.99 2j68A1 ILE 658 HA 0.01 0.20 0.81 -0.75 4.18 4.44 2j68A1 ILE 658 HB 0.01 -0.05 -0.03 -0.04 1.89 1.78 2j68A1 ILE 658 HG12 0.02 -0.16 -0.63 -0.04 1.49 0.68 2j68A1 ILE 658 HG13 0.02 0.06 -0.11 -0.04 1.21 1.14 2j68A1 ILE 658 HG23 0.01 0.05 -0.24 -0.04 0.93 0.71 2j68A1 ILE 658 HD13 0.01 0.03 0.08 -0.04 0.88 0.96 2j68A1 ASN 659 H 0.01 0.20 0.12 -0.55 8.53 8.32 2j68A1 ASN 659 HA 0.01 0.20 0.79 -0.75 4.76 5.00 2j68A1 ASN 659 HB2 0.01 0.13 0.14 -0.04 2.88 3.12 2j68A1 ASN 659 HB3 0.02 -0.02 0.27 -0.04 2.79 3.02 2j68A1 ASN 659 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2j68A1 ASN 659 HD22 0.01 0.13 0.12 -0.04 7.74 7.96 2j68A1 ARG 660 H 0.02 0.38 0.09 -0.55 8.46 8.40 2j68A1 ARG 660 HA 0.04 0.07 0.26 -0.75 4.34 3.96 2j68A1 ARG 660 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 2j68A1 ARG 660 HB3 0.03 0.01 -0.07 -0.04 1.80 1.72 2j68A1 ARG 660 HG2 0.04 -0.04 -0.00 -0.04 1.67 1.63 2j68A1 ARG 660 HG3 0.02 0.07 0.03 -0.04 1.67 1.75 2j68A1 ARG 660 HD2 0.02 -0.09 -0.14 -0.04 3.22 2.98 2j68A1 ARG 660 HD3 0.02 0.46 -0.44 -0.04 3.22 3.22 2j68A1 GLU 661 H 0.02 0.09 -0.24 -0.55 8.60 7.92 2j68A1 GLU 661 HA 0.05 0.18 0.66 -0.75 4.29 4.43 2j68A1 GLU 661 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 2j68A1 GLU 661 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2j68A1 GLU 661 HG2 -0.06 0.02 0.01 -0.04 2.34 2.28 2j68A1 GLU 661 HG3 -0.08 -0.01 0.08 -0.04 2.34 2.28 2j68A1 SER 662 H 0.04 0.16 -0.06 -0.55 8.46 8.06 2j68A1 SER 662 HA 0.06 0.06 0.51 -0.75 4.49 4.36 2j68A1 SER 662 HB2 0.03 0.06 0.21 -0.04 3.95 4.20 2j68A1 SER 662 HB3 0.03 0.03 0.03 -0.04 3.93 3.97 2j68A1 GLU 663 H 0.06 0.54 -0.13 -0.55 8.60 8.52 2j68A1 GLU 663 HA 0.02 0.03 0.39 -0.75 4.29 3.99 2j68A1 GLU 663 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.04 2j68A1 GLU 663 HB3 0.06 0.15 0.03 -0.04 1.99 2.19 2j68A1 GLU 663 HG2 0.02 0.08 -0.03 -0.04 2.34 2.37 2j68A1 GLU 663 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 2j68A1 PHE 664 H 0.19 0.35 -0.34 -0.55 8.34 7.98 2j68A1 PHE 664 HA -0.00 0.03 0.34 -0.75 4.62 4.23 2j68A1 PHE 664 HB2 -0.00 0.10 0.18 -0.04 3.15 3.39 2j68A1 PHE 664 HB3 -0.00 0.16 0.22 -0.04 3.06 3.40 2j68A1 PHE 664 HD2 -0.00 0.03 -0.16 -0.04 7.28 7.11 2j68A1 PHE 664 HE2 0.00 0.01 -0.03 -0.04 7.38 7.31 2j68A1 PHE 664 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2j68A1 ASN 665 H 0.21 0.41 -0.16 -0.55 8.53 8.45 2j68A1 ASN 665 HA 0.10 0.03 0.47 -0.75 4.76 4.61 2j68A1 ASN 665 HB2 0.08 0.07 0.18 -0.04 2.88 3.17 2j68A1 ASN 665 HB3 0.06 -0.03 0.01 -0.04 2.79 2.79 2j68A1 ASN 665 HD21 0.07 -0.03 -0.00 -0.04 7.03 7.03 2j68A1 ASN 665 HD22 0.07 -0.02 0.03 -0.04 7.74 7.77 2j68A1 ARG 666 H 0.02 0.61 -0.05 -0.55 8.46 8.49 2j68A1 ARG 666 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 2j68A1 ARG 666 HB2 0.00 0.00 0.13 -0.04 1.90 2.00 2j68A1 ARG 666 HB3 -0.01 0.12 0.21 -0.04 1.80 2.08 2j68A1 ARG 666 HG2 -0.02 -0.00 -0.23 -0.04 1.67 1.37 2j68A1 ARG 666 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 2j68A1 ARG 666 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2j68A1 ARG 666 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2j68A1 LEU 667 H -0.08 0.73 -0.13 -0.55 8.37 8.35 2j68A1 LEU 667 HA -0.07 0.01 0.56 -0.75 4.35 4.09 2j68A1 LEU 667 HB2 -0.15 0.10 0.09 -0.04 1.64 1.64 2j68A1 LEU 667 HB3 -0.11 -0.05 0.04 -0.04 1.64 1.47 2j68A1 LEU 667 HG -0.04 0.04 0.02 -0.04 1.64 1.62 2j68A1 LEU 667 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 2j68A1 LEU 667 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.74 2j68A1 LYS 668 H -0.27 0.67 -0.03 -0.55 8.42 8.23 2j68A1 LYS 668 HA -0.24 0.01 0.46 -0.75 4.32 3.79 2j68A1 LYS 668 HB2 -0.72 0.06 0.14 -0.04 1.87 1.31 2j68A1 LYS 668 HB3 -0.17 0.03 0.22 -0.04 1.79 1.82 2j68A1 LYS 668 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2j68A1 LYS 668 HG3 -0.05 -0.04 -0.18 -0.04 1.46 1.15 2j68A1 LYS 668 HD2 -0.13 -0.03 0.14 -0.04 1.69 1.63 2j68A1 LYS 668 HD3 -0.17 0.02 0.04 -0.04 1.68 1.53 2j68A1 LYS 668 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 2j68A1 LYS 668 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2j68A1 ASN 669 H -0.08 0.95 -0.10 -0.55 8.53 8.76 2j68A1 ASN 669 HA -0.03 -0.05 0.42 -0.75 4.76 4.36 2j68A1 ASN 669 HB2 -0.03 0.24 0.23 -0.04 2.88 3.28 2j68A1 ASN 669 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.66 2j68A1 ASN 669 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2j68A1 ASN 669 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 2j68A1 LEU 670 H -0.05 0.59 -0.06 -0.55 8.37 8.29 2j68A1 LEU 670 HA -0.03 -0.04 0.35 -0.75 4.35 3.88 2j68A1 LEU 670 HB2 -0.05 0.12 0.22 -0.04 1.64 1.89 2j68A1 LEU 670 HB3 -0.06 0.11 0.15 -0.04 1.64 1.81 2j68A1 LEU 670 HG -0.03 -0.03 0.02 -0.04 1.64 1.56 2j68A1 LEU 670 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 2j68A1 LEU 670 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.64 2j68A1 GLN 671 H -0.07 0.60 -0.19 -0.55 8.47 8.27 2j68A1 GLN 671 HA -0.04 -0.05 0.37 -0.75 4.36 3.89 2j68A1 GLN 671 HB2 -0.07 0.04 0.15 -0.04 2.15 2.22 2j68A1 GLN 671 HB3 -0.07 0.23 0.20 -0.04 2.02 2.33 2j68A1 GLN 671 HG2 -0.03 -0.09 -0.10 -0.04 2.40 2.14 2j68A1 GLN 671 HG3 -0.04 -0.01 0.06 -0.04 2.39 2.35 2j68A1 GLN 671 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.88 2j68A1 GLN 671 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 2j68A1 GLU 672 H -0.04 0.55 -0.07 -0.55 8.60 8.49 2j68A1 GLU 672 HA -0.02 -0.01 0.43 -0.75 4.29 3.94 2j68A1 GLU 672 HB2 -0.02 0.07 0.19 -0.04 2.09 2.29 2j68A1 GLU 672 HB3 -0.01 -0.07 -0.01 -0.04 1.99 1.85 2j68A1 GLU 672 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2j68A1 GLU 672 HG3 -0.03 0.22 0.11 -0.04 2.34 2.60 2j68A1 ASP 673 H -0.02 0.69 0.02 -0.55 8.40 8.54 2j68A1 ASP 673 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 2j68A1 ASP 673 HB2 -0.02 0.15 0.13 -0.04 2.71 2.93 2j68A1 ASP 673 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 2j68A1 VAL 674 H -0.02 0.61 -0.17 -0.55 8.24 8.11 2j68A1 VAL 674 HA -0.01 0.01 0.49 -0.75 4.13 3.87 2j68A1 VAL 674 HB -0.02 0.13 0.18 -0.04 2.12 2.36 2j68A1 VAL 674 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2j68A1 VAL 674 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 2j68A1 ILE 675 H -0.02 0.59 0.06 -0.55 8.25 8.34 2j68A1 ILE 675 HA -0.01 -0.05 0.38 -0.75 4.18 3.74 2j68A1 ILE 675 HB -0.01 0.11 0.19 -0.04 1.89 2.14 2j68A1 ILE 675 HG12 -0.01 -0.08 0.08 -0.04 1.49 1.43 2j68A1 ILE 675 HG13 -0.02 0.29 0.22 -0.04 1.21 1.66 2j68A1 ILE 675 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.79 2j68A1 ILE 675 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2j68A1 ALA 676 H -0.01 0.82 -0.23 -0.55 8.40 8.44 2j68A1 ALA 676 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 2j68A1 ALA 676 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2j68A1 GLN 677 H -0.01 0.53 -0.11 -0.55 8.47 8.34 2j68A1 GLN 677 HA -0.01 -0.04 0.48 -0.75 4.36 4.04 2j68A1 GLN 677 HB2 -0.01 0.19 0.24 -0.04 2.15 2.53 2j68A1 GLN 677 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 2j68A1 GLN 677 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.34 2j68A1 GLN 677 HG3 -0.01 -0.09 0.11 -0.04 2.39 2.36 2j68A1 GLN 677 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2j68A1 GLN 677 HE22 -0.01 0.24 0.06 -0.04 7.69 7.94 2j68A1 LEU 678 H -0.01 0.57 -0.06 -0.55 8.37 8.32 2j68A1 LEU 678 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 2j68A1 LEU 678 HB2 -0.01 0.01 0.05 -0.04 1.64 1.64 2j68A1 LEU 678 HB3 -0.01 0.15 0.18 -0.04 1.64 1.92 2j68A1 LEU 678 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 2j68A1 LEU 678 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.66 2j68A1 LEU 678 HD23 -0.03 -0.04 -0.09 -0.04 0.89 0.69 2j68A1 GLN 679 H -0.01 0.67 -0.13 -0.55 8.47 8.46 2j68A1 GLN 679 HA -0.01 -0.01 0.35 -0.75 4.36 3.93 2j68A1 GLN 679 HB2 -0.01 0.13 0.10 -0.04 2.15 2.33 2j68A1 GLN 679 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.91 2j68A1 GLN 679 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 2j68A1 GLN 679 HG3 -0.01 0.52 0.11 -0.04 2.39 2.97 2j68A1 GLN 679 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.84 2j68A1 GLN 679 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 2j68A1 LYS 680 H -0.01 0.47 -0.13 -0.55 8.42 8.21 2j68A1 LYS 680 HA -0.00 -0.00 0.45 -0.75 4.32 4.01 2j68A1 LYS 680 HB2 -0.01 0.15 0.16 -0.04 1.87 2.13 2j68A1 LYS 680 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 2j68A1 LYS 680 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.41 2j68A1 LYS 680 HG3 -0.01 0.36 0.16 -0.04 1.46 1.93 2j68A1 LYS 680 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2j68A1 LYS 680 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2j68A1 LYS 680 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2j68A1 LYS 680 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2j68A1 ILE 681 H -0.01 0.46 -0.24 -0.55 8.25 7.92 2j68A1 ILE 681 HA 0.00 0.00 0.44 -0.75 4.18 3.86 2j68A1 ILE 681 HB -0.02 0.21 0.22 -0.04 1.89 2.26 2j68A1 ILE 681 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.44 2j68A1 ILE 681 HG13 -0.01 0.19 0.11 -0.04 1.21 1.45 2j68A1 ILE 681 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.71 2j68A1 ILE 681 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 2j68A1 GLU 682 H -0.01 0.81 0.12 -0.55 8.60 8.98 2j68A1 GLU 682 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 2j68A1 GLU 682 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 2j68A1 GLU 682 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2j68A1 GLU 682 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.28 2j68A1 GLU 682 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.02 2j68A1 ALA 683 H 0.01 0.44 -0.65 -0.55 8.40 7.66 2j68A1 ALA 683 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 2j68A1 ALA 683 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 2j68A1 ALA 684 H 0.01 0.66 0.16 -0.55 8.40 8.67 2j68A1 ALA 684 HA -0.03 -0.05 0.40 -0.75 4.34 3.91 2j68A1 ALA 684 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 2j68A1 TYR 685 H 0.12 0.53 -0.42 -0.55 8.29 7.97 2j68A1 TYR 685 HA -0.07 0.01 0.40 -0.75 4.56 4.15 2j68A1 TYR 685 HB2 -0.05 0.01 0.01 -0.04 3.06 2.99 2j68A1 TYR 685 HB3 -0.04 0.13 0.10 -0.04 2.98 3.12 2j68A1 TYR 685 HD2 -0.05 0.01 -0.10 -0.04 7.15 6.97 2j68A1 TYR 685 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.77 2j68A1 SER 686 H 0.10 0.51 0.04 -0.55 8.46 8.56 2j68A1 SER 686 HA -0.13 -0.02 0.41 -0.75 4.49 4.00 2j68A1 SER 686 HB2 0.01 0.08 0.27 -0.04 3.95 4.27 2j68A1 SER 686 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 2j68A1 ASN 687 H -0.06 0.90 -0.09 -0.55 8.53 8.74 2j68A1 ASN 687 HA -0.06 -0.02 0.43 -0.75 4.76 4.36 2j68A1 ASN 687 HB2 -0.07 0.09 0.09 -0.04 2.88 2.94 2j68A1 ASN 687 HB3 -0.05 -0.04 -0.02 -0.04 2.79 2.63 2j68A1 ASN 687 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 2j68A1 ASN 687 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.56 2j68A1 LEU 688 H -0.18 0.61 -0.01 -0.55 8.37 8.24 2j68A1 LEU 688 HA -0.31 -0.05 0.36 -0.75 4.35 3.58 2j68A1 LEU 688 HB2 -0.21 0.05 0.20 -0.04 1.64 1.64 2j68A1 LEU 688 HB3 -0.32 0.14 0.18 -0.04 1.64 1.59 2j68A1 LEU 688 HG -0.20 -0.04 0.02 -0.04 1.64 1.39 2j68A1 LEU 688 HD13 -0.27 0.01 -0.11 -0.04 0.93 0.52 2j68A1 LEU 688 HD23 -0.59 -0.02 0.07 -0.04 0.89 0.30 2j68A1 LEU 689 H -0.37 0.53 -0.35 -0.55 8.37 7.63 2j68A1 LEU 689 HA -0.33 0.02 0.47 -0.75 4.35 3.76 2j68A1 LEU 689 HB2 -0.32 0.14 0.20 -0.04 1.64 1.62 2j68A1 LEU 689 HB3 -0.18 -0.06 -0.02 -0.04 1.64 1.34 2j68A1 LEU 689 HG -0.76 0.06 0.01 -0.04 1.64 0.91 2j68A1 LEU 689 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.59 2j68A1 LEU 689 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 2j68A1 ALA 690 H -0.17 0.78 0.12 -0.55 8.40 8.58 2j68A1 ALA 690 HA -0.19 -0.04 0.43 -0.75 4.34 3.79 2j68A1 ALA 690 HB3 -0.07 0.00 0.13 -0.04 1.41 1.43 2j68A1 TYR 691 H -0.09 0.78 -0.17 -0.55 8.29 8.27 2j68A1 TYR 691 HA -0.08 -0.03 0.35 -0.75 4.56 4.06 2j68A1 TYR 691 HB2 -0.17 -0.05 0.04 -0.04 3.06 2.84 2j68A1 TYR 691 HB3 -0.35 0.22 0.11 -0.04 2.98 2.91 2j68A1 TYR 691 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.97 2j68A1 TYR 691 HE2 -0.14 -0.03 -0.06 -0.04 6.85 6.58 2j68A1 TYR 692 H -0.10 0.46 -0.31 -0.55 8.29 7.79 2j68A1 TYR 692 HA -0.05 -0.07 0.43 -0.75 4.56 4.11 2j68A1 TYR 692 HB2 -0.05 0.29 0.22 -0.04 3.06 3.47 2j68A1 TYR 692 HB3 -0.02 -0.10 0.08 -0.04 2.98 2.91 2j68A1 TYR 692 HD2 0.11 -0.05 -0.01 -0.04 7.15 7.15 2j68A1 TYR 692 HE2 0.00 -0.04 0.04 -0.04 6.85 6.81 2j68A1 SER 693 H -0.16 0.36 -0.23 -0.55 8.46 7.88 2j68A1 SER 693 HA -0.04 -0.02 0.40 -0.75 4.49 4.07 2j68A1 SER 693 HB2 -0.69 0.19 0.14 -0.04 3.95 3.54 2j68A1 SER 693 HB3 -0.12 -0.10 0.08 -0.04 3.93 3.75 2j68A1 HIS 694 H -0.21 0.43 -0.48 -0.55 8.41 7.60 2j68A1 HIS 694 HA -0.06 0.15 0.86 -0.75 4.63 4.83 2j68A1 HIS 694 HB2 0.04 0.05 0.07 -0.04 3.26 3.39 2j68A1 HIS 694 HB3 -0.11 -0.08 0.15 -0.04 3.20 3.12 2j68A1 HIS 694 HD2 0.02 -0.05 -0.05 -0.04 6.97 6.85 2j68A1 HIS 694 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.60 2j68A1 HIS 695 H 0.08 0.49 -0.36 -0.55 8.41 8.07 2j68A1 HIS 695 HA -0.05 0.11 0.54 -0.75 4.63 4.47 2j68A1 HIS 695 HB2 -0.13 0.05 0.02 -0.04 3.26 3.17 2j68A1 HIS 695 HB3 -0.05 -0.09 0.05 -0.04 3.20 3.07 2j68A1 HIS 695 HD2 -0.00 -0.09 -0.01 -0.04 6.97 6.82 2j68A1 HIS 695 HE1 -0.26 -0.08 -0.03 -0.04 7.75 7.34