============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 5 1.000 -32.586 -47.447 39.408 -99.200 -91.000 PHE 11 1.000 -28.445 -47.555 37.010 -99.200 -91.000 PHE 18 1.000 -20.260 -43.918 39.089 -99.200 -91.000 PHE 27 1.000 -22.849 -50.293 39.124 -99.200 -91.000 PHE 56 1.000 -32.770 -49.547 43.895 -99.200 -91.000 TYR 59 0.840 -32.458 -53.999 45.885 -99.200 -91.000 HIS 63 0.900 -26.042 -65.611 46.707 -99.200 -91.000 PHE 102 1.000 -34.383 -48.099 29.678 -99.200 -91.000 TYR 113 0.840 -32.486 -50.373 24.913 -99.200 -91.000 PHE 124 1.000 -18.314 -50.504 49.020 -99.200 -91.000 TYR 132 0.840 -14.327 -36.288 56.854 -99.200 -91.000 PHE 143 1.000 -17.122 -28.086 44.502 -99.200 -91.000 PHE 168 1.000 -14.231 -23.176 47.122 -99.200 -91.000 PHE 184 1.000 -26.975 -17.770 51.295 -99.200 -91.000 HIS 189 0.900 -35.425 -18.017 47.193 -99.200 -91.000 PHE 206 1.000 -8.601 -31.041 48.421 -99.200 -91.000 TYR 210 0.840 -6.554 -36.282 40.588 -99.200 -91.000 PHE 236 1.000 -14.017 -32.863 47.172 -99.200 -91.000 PHE 238 1.000 -21.485 -34.123 43.893 -99.200 -91.000 PHE 244 1.000 -23.595 -42.541 50.972 -99.200 -91.000 PHE 247 1.000 -17.363 -37.972 42.615 -99.200 -91.000 PHE 248 1.000 -14.599 -41.261 50.650 -99.200 -91.000 PHE 257 1.000 -15.873 -1.478 33.166 -99.200 -91.000 PHE 263 1.000 -12.511 -4.823 30.699 -99.200 -91.000 PHE 270 1.000 -9.568 -3.733 21.662 -99.200 -91.000 PHE 279 1.000 -7.419 -2.948 27.514 -99.200 -91.000 PHE 308 1.000 -14.678 3.304 33.212 -99.200 -91.000 TYR 311 0.840 -11.532 6.030 34.946 -99.200 -91.000 HIS 315 0.900 -0.038 7.044 39.535 -99.200 -91.000 PHE 354 1.000 -15.008 -10.662 37.450 -99.200 -91.000 TYR 365 0.840 -11.424 -14.509 39.016 -99.200 -91.000 PHE 376 1.000 4.400 7.717 14.887 -99.200 -91.000 TYR 384 0.840 -13.785 7.987 6.343 -99.200 -91.000 PHE 395 1.000 -21.428 -4.681 8.656 -99.200 -91.000 PHE 420 1.000 -23.781 -4.555 2.855 -99.200 -91.000 PHE 436 1.000 -35.973 0.793 6.661 -99.200 -91.000 HIS 441 0.900 -40.762 -2.202 15.677 -99.200 -91.000 PHE 458 1.000 -14.018 -2.808 2.663 -99.200 -91.000 TYR 462 0.840 -8.095 -8.805 7.315 -99.200 -91.000 PHE 488 1.000 -16.295 -1.522 8.394 -99.200 -91.000 PHE 490 1.000 -19.722 -2.541 15.951 -99.200 -91.000 PHE 496 1.000 -14.146 6.262 19.720 -99.200 -91.000 PHE 499 1.000 -13.626 -3.450 15.070 -99.200 -91.000 PHE 500 1.000 -9.528 4.296 12.095 -99.200 -91.000 PHE 505 1.000 -5.878 -2.129 -4.512 -99.200 -91.000 PHE 511 1.000 -40.098 -23.593 -2.127 -99.200 -91.000 PHE 517 1.000 -35.601 -25.869 -1.983 -99.200 -91.000 PHE 524 1.000 -33.449 -34.484 -0.819 -99.200 -91.000 PHE 533 1.000 -33.601 -30.443 -5.928 -99.200 -91.000 PHE 562 1.000 -43.368 -24.844 -5.375 -99.200 -91.000 TYR 565 0.840 -44.041 -24.683 -10.110 -99.200 -91.000 HIS 569 0.900 -38.702 -25.519 -22.866 -99.200 -91.000 PHE 608 1.000 -32.976 -17.182 0.893 -99.200 -91.000 TYR 619 0.840 -27.799 -15.395 -0.479 -99.200 -91.000 PHE 630 1.000 -33.099 -48.971 -15.843 -99.200 -91.000 TYR 638 0.840 -44.630 -52.093 -0.378 -99.200 -91.000 PHE 649 1.000 -38.349 -45.228 11.521 -99.200 -91.000 PHE 674 1.000 -39.011 -50.576 14.938 -99.200 -91.000 PHE 690 1.000 -50.859 -45.844 20.820 -99.200 -91.000 HIS 695 0.900 -51.089 -35.870 19.226 -99.200 -91.000 PHE 712 1.000 -34.964 -52.547 6.389 -99.200 -91.000 TYR 716 0.840 -27.018 -47.466 3.519 -99.200 -91.000 PHE 742 1.000 -37.730 -47.265 5.981 -99.200 -91.000 PHE 744 1.000 -39.914 -39.544 6.776 -99.200 -91.000 PHE 750 1.000 -44.132 -38.437 -3.400 -99.200 -91.000 PHE 753 1.000 -35.518 -40.631 2.838 -99.200 -91.000 PHE 754 1.000 -39.579 -46.356 -3.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4xA1 LEU 2 HA -0.21 -0.01 0.42 -0.75 4.35 3.80 3k4xA1 LEU 2 HB2 -0.11 -0.01 0.05 -0.04 1.64 1.53 3k4xA1 LEU 2 HB3 -0.09 0.00 0.10 -0.04 1.64 1.61 3k4xA1 LEU 2 HG -0.20 -0.01 -0.40 -0.04 1.64 1.00 3k4xA1 LEU 2 HD13 -0.40 -0.03 -0.11 -0.04 0.93 0.35 3k4xA1 LEU 2 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.66 3k4xA1 GLU 3 H -0.38 0.43 0.17 -0.55 8.60 8.27 3k4xA1 GLU 3 HA -0.20 0.38 0.84 -0.75 4.29 4.56 3k4xA1 GLU 3 HB2 -0.14 0.08 -0.11 -0.04 2.09 1.89 3k4xA1 GLU 3 HB3 -0.18 -0.08 0.13 -0.04 1.99 1.81 3k4xA1 GLU 3 HG2 -0.15 -0.05 -0.24 -0.04 2.34 1.86 3k4xA1 GLU 3 HG3 -0.12 0.07 -0.04 -0.04 2.34 2.21 3k4xA1 ALA 4 H -0.29 0.58 0.25 -0.55 8.40 8.39 3k4xA1 ALA 4 HA -0.45 0.33 1.19 -0.75 4.34 4.66 3k4xA1 ALA 4 HB3 -0.82 -0.02 0.00 -0.04 1.41 0.52 3k4xA1 LYS 5 H -0.18 0.59 0.35 -0.55 8.42 8.64 3k4xA1 LYS 5 HA -0.10 0.24 1.33 -0.75 4.32 5.03 3k4xA1 LYS 5 HB2 -0.01 0.21 -0.04 -0.04 1.87 1.99 3k4xA1 LYS 5 HB3 -0.07 -0.04 -0.05 -0.04 1.79 1.58 3k4xA1 LYS 5 HG2 -0.05 0.02 0.05 -0.04 1.46 1.44 3k4xA1 LYS 5 HG3 -0.01 -0.27 0.10 -0.04 1.46 1.24 3k4xA1 LYS 5 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.48 3k4xA1 LYS 5 HD3 0.02 0.07 -0.20 -0.04 1.68 1.53 3k4xA1 LYS 5 HE2 -0.02 0.07 -0.13 -0.04 2.99 2.87 3k4xA1 LYS 5 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.79 3k4xA1 PHE 6 H 0.22 0.38 0.22 -0.55 8.34 8.60 3k4xA1 PHE 6 HA 0.07 0.06 0.84 -0.75 4.62 4.83 3k4xA1 PHE 6 HB2 0.02 -0.05 -0.08 -0.04 3.15 3.00 3k4xA1 PHE 6 HB3 0.01 0.02 0.05 -0.04 3.06 3.10 3k4xA1 PHE 6 HD2 -0.12 0.07 -0.02 -0.04 7.28 7.16 3k4xA1 PHE 6 HE2 -0.42 0.02 -0.11 -0.04 7.38 6.83 3k4xA1 PHE 6 HZ -0.54 0.00 -0.10 -0.04 7.32 6.64 3k4xA1 GLU 7 H 0.12 0.18 0.17 -0.55 8.60 8.53 3k4xA1 GLU 7 HA 0.07 0.10 0.46 -0.75 4.29 4.16 3k4xA1 GLU 7 HB2 0.06 0.03 0.13 -0.04 2.09 2.26 3k4xA1 GLU 7 HB3 0.07 -0.03 0.11 -0.04 1.99 2.10 3k4xA1 GLU 7 HG2 0.05 0.01 -0.10 -0.04 2.34 2.26 3k4xA1 GLU 7 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 3k4xA1 GLU 8 H 0.12 0.08 -0.07 -0.55 8.60 8.18 3k4xA1 GLU 8 HA 0.08 0.36 0.90 -0.75 4.29 4.87 3k4xA1 GLU 8 HB2 0.05 -0.08 0.17 -0.04 2.09 2.19 3k4xA1 GLU 8 HB3 0.05 0.05 0.12 -0.04 1.99 2.17 3k4xA1 GLU 8 HG2 0.05 -0.09 -0.21 -0.04 2.34 2.05 3k4xA1 GLU 8 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3k4xA1 ALA 9 H 0.10 0.71 0.12 -0.55 8.40 8.78 3k4xA1 ALA 9 HA 0.02 -0.04 0.44 -0.75 4.34 4.01 3k4xA1 ALA 9 HB3 0.19 0.03 -0.01 -0.04 1.41 1.58 3k4xA1 SER 10 H 0.05 0.33 -0.18 -0.55 8.46 8.12 3k4xA1 SER 10 HA 0.01 0.10 0.40 -0.75 4.49 4.24 3k4xA1 SER 10 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 3k4xA1 SER 10 HB3 0.02 0.04 0.18 -0.04 3.93 4.13 3k4xA1 LEU 11 H -0.01 0.35 -0.33 -0.55 8.37 7.84 3k4xA1 LEU 11 HA -0.01 0.08 0.35 -0.75 4.35 4.01 3k4xA1 LEU 11 HB2 0.03 -0.03 0.14 -0.04 1.64 1.74 3k4xA1 LEU 11 HB3 -0.03 0.10 0.16 -0.04 1.64 1.83 3k4xA1 LEU 11 HG 0.00 -0.02 -0.29 -0.04 1.64 1.29 3k4xA1 LEU 11 HD13 0.02 -0.01 0.04 -0.04 0.93 0.95 3k4xA1 LEU 11 HD23 0.12 -0.01 0.03 -0.04 0.89 0.99 3k4xA1 PHE 12 H -0.26 0.27 -0.12 -0.55 8.34 7.68 3k4xA1 PHE 12 HA -0.35 0.03 0.39 -0.75 4.62 3.94 3k4xA1 PHE 12 HB2 -1.89 -0.03 0.06 -0.04 3.15 1.25 3k4xA1 PHE 12 HB3 -0.51 0.14 0.04 -0.04 3.06 2.68 3k4xA1 PHE 12 HD2 -0.15 0.03 -0.07 -0.04 7.28 7.04 3k4xA1 PHE 12 HE2 0.09 -0.00 -0.12 -0.04 7.38 7.31 3k4xA1 PHE 12 HZ -0.22 -0.01 -0.12 -0.04 7.32 6.93 3k4xA1 LYS 13 H -0.08 0.41 -0.25 -0.55 8.42 7.94 3k4xA1 LYS 13 HA -0.22 0.01 0.48 -0.75 4.32 3.83 3k4xA1 LYS 13 HB2 -0.04 0.10 0.06 -0.04 1.87 1.95 3k4xA1 LYS 13 HB3 -0.05 0.09 0.13 -0.04 1.79 1.92 3k4xA1 LYS 13 HG2 -0.08 -0.07 -0.22 -0.04 1.46 1.05 3k4xA1 LYS 13 HG3 -0.09 -0.03 -0.08 -0.04 1.46 1.21 3k4xA1 LYS 13 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.44 3k4xA1 LYS 13 HD3 -0.04 0.25 -0.06 -0.04 1.68 1.79 3k4xA1 LYS 13 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.84 3k4xA1 LYS 13 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 3k4xA1 ARG 14 H -0.06 0.68 -0.07 -0.55 8.46 8.46 3k4xA1 ARG 14 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 3k4xA1 ARG 14 HB2 -0.02 0.08 0.13 -0.04 1.90 2.05 3k4xA1 ARG 14 HB3 -0.01 0.14 -0.10 -0.04 1.80 1.78 3k4xA1 ARG 14 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 3k4xA1 ARG 14 HG3 -0.03 0.05 0.06 -0.04 1.67 1.72 3k4xA1 ARG 14 HD2 -0.00 -0.12 -0.10 -0.04 3.22 2.96 3k4xA1 ARG 14 HD3 -0.01 -0.12 -0.31 -0.04 3.22 2.74 3k4xA1 ILE 15 H -0.06 0.33 -0.44 -0.55 8.25 7.54 3k4xA1 ILE 15 HA 0.08 0.05 0.40 -0.75 4.18 3.95 3k4xA1 ILE 15 HB 0.04 0.08 0.10 -0.04 1.89 2.06 3k4xA1 ILE 15 HG12 0.08 -0.05 -0.08 -0.04 1.49 1.40 3k4xA1 ILE 15 HG13 0.04 0.39 0.03 -0.04 1.21 1.63 3k4xA1 ILE 15 HG23 0.26 -0.03 -0.22 -0.04 0.93 0.90 3k4xA1 ILE 15 HD13 0.17 -0.03 -0.13 -0.04 0.88 0.85 3k4xA1 ILE 16 H -0.23 0.55 -0.07 -0.55 8.25 7.95 3k4xA1 ILE 16 HA -0.25 -0.02 0.28 -0.75 4.18 3.43 3k4xA1 ILE 16 HB -0.37 0.16 0.12 -0.04 1.89 1.76 3k4xA1 ILE 16 HG12 -0.46 -0.02 -0.11 -0.04 1.49 0.87 3k4xA1 ILE 16 HG13 -0.20 -0.07 -0.07 -0.04 1.21 0.83 3k4xA1 ILE 16 HG23 -0.27 -0.02 -0.25 -0.04 0.93 0.36 3k4xA1 ILE 16 HD13 -0.62 0.04 -0.08 -0.04 0.88 0.18 3k4xA1 ASP 17 H -0.13 0.61 -0.29 -0.55 8.40 8.05 3k4xA1 ASP 17 HA -0.13 -0.04 0.28 -0.75 4.63 3.99 3k4xA1 ASP 17 HB2 -0.07 0.12 0.01 -0.04 2.71 2.73 3k4xA1 ASP 17 HB3 -0.07 -0.04 -0.02 -0.04 2.70 2.53 3k4xA1 GLY 18 H 0.03 0.35 -0.60 -0.55 8.43 7.66 3k4xA1 GLY 18 HA2 0.01 0.24 0.18 -0.51 4.01 3.93 3k4xA1 GLY 18 HA3 0.13 0.02 0.23 -0.51 4.01 3.89 3k4xA1 PHE 19 H 0.08 0.36 -0.25 -0.55 8.34 7.98 3k4xA1 PHE 19 HA 0.17 0.20 0.84 -0.75 4.62 5.08 3k4xA1 PHE 19 HB2 0.11 -0.08 0.03 -0.04 3.15 3.17 3k4xA1 PHE 19 HB3 0.09 0.03 -0.20 -0.04 3.06 2.93 3k4xA1 PHE 19 HD2 0.01 0.00 -0.10 -0.04 7.28 7.16 3k4xA1 PHE 19 HE2 0.00 -0.03 -0.29 -0.04 7.38 7.02 3k4xA1 PHE 19 HZ 0.11 -0.04 -0.20 -0.04 7.32 7.14 3k4xA1 LYS 20 H -0.17 0.39 -0.20 -0.55 8.42 7.88 3k4xA1 LYS 20 HA -0.30 0.07 0.39 -0.75 4.32 3.73 3k4xA1 LYS 20 HB2 -0.18 -0.11 -0.03 -0.04 1.87 1.52 3k4xA1 LYS 20 HB3 -0.30 0.28 -0.04 -0.04 1.79 1.68 3k4xA1 LYS 20 HG2 -0.12 0.22 0.03 -0.04 1.46 1.55 3k4xA1 LYS 20 HG3 -0.09 -0.03 -0.34 -0.04 1.46 0.96 3k4xA1 LYS 20 HD2 -0.11 -0.06 -0.14 -0.04 1.69 1.35 3k4xA1 LYS 20 HD3 -0.14 -0.02 -0.17 -0.04 1.68 1.31 3k4xA1 LYS 20 HE2 -0.08 0.07 -0.03 -0.04 2.99 2.92 3k4xA1 LYS 20 HE3 -0.07 -0.03 -0.10 -0.04 2.99 2.75 3k4xA1 ASP 21 H -0.02 0.15 -0.36 -0.55 8.40 7.63 3k4xA1 ASP 21 HA -0.03 0.17 0.55 -0.75 4.63 4.57 3k4xA1 ASP 21 HB2 -0.01 0.06 -0.01 -0.04 2.71 2.71 3k4xA1 ASP 21 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 3k4xA1 CYS 22 H 0.07 0.19 -0.27 -0.55 8.50 7.95 3k4xA1 CYS 22 HA 0.06 0.18 0.89 -0.75 4.58 4.96 3k4xA1 CYS 22 HB2 0.14 -0.13 0.11 -0.04 2.97 3.05 3k4xA1 CYS 22 HB3 0.09 0.02 -0.03 -0.04 2.97 3.01 3k4xA1 VAL 23 H 0.06 0.29 -0.20 -0.55 8.24 7.83 3k4xA1 VAL 23 HA 0.08 0.12 0.80 -0.75 4.13 4.37 3k4xA1 VAL 23 HB 0.11 -0.01 -0.10 -0.04 2.12 2.09 3k4xA1 VAL 23 HG13 0.15 0.04 -0.43 -0.04 0.97 0.69 3k4xA1 VAL 23 HG23 0.20 0.07 -0.09 -0.04 0.95 1.09 3k4xA1 GLN 24 H 0.05 0.14 0.12 -0.55 8.47 8.23 3k4xA1 GLN 24 HA 0.01 0.19 0.72 -0.75 4.36 4.53 3k4xA1 GLN 24 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 3k4xA1 GLN 24 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 3k4xA1 GLN 24 HG2 0.04 -0.01 0.08 -0.04 2.40 2.46 3k4xA1 GLN 24 HG3 0.03 0.01 -0.32 -0.04 2.39 2.07 3k4xA1 GLN 24 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 3k4xA1 GLN 24 HE22 0.03 0.02 0.01 -0.04 7.69 7.70 3k4xA1 LEU 25 H 0.06 0.16 0.09 -0.55 8.37 8.13 3k4xA1 LEU 25 HA 0.08 0.20 0.96 -0.75 4.35 4.84 3k4xA1 LEU 25 HB2 0.05 -0.02 0.06 -0.04 1.64 1.70 3k4xA1 LEU 25 HB3 0.07 0.03 -0.09 -0.04 1.64 1.60 3k4xA1 LEU 25 HG 0.04 -0.09 -0.39 -0.04 1.64 1.16 3k4xA1 LEU 25 HD13 0.04 0.01 -0.07 -0.04 0.93 0.86 3k4xA1 LEU 25 HD23 0.05 0.02 -0.08 -0.04 0.89 0.84 3k4xA1 VAL 26 H 0.14 0.47 0.25 -0.55 8.24 8.55 3k4xA1 VAL 26 HA 0.09 0.19 0.80 -0.75 4.13 4.45 3k4xA1 VAL 26 HB 0.05 0.01 -0.06 -0.04 2.12 2.07 3k4xA1 VAL 26 HG13 0.19 0.01 -0.39 -0.04 0.97 0.75 3k4xA1 VAL 26 HG23 0.20 0.01 -0.27 -0.04 0.95 0.85 3k4xA1 ASN 27 H 0.05 0.25 0.16 -0.55 8.53 8.44 3k4xA1 ASN 27 HA 0.20 0.21 0.98 -0.75 4.76 5.40 3k4xA1 ASN 27 HB2 0.07 -0.01 0.06 -0.04 2.88 2.96 3k4xA1 ASN 27 HB3 0.09 0.02 -0.18 -0.04 2.79 2.68 3k4xA1 ASN 27 HD21 0.07 0.11 -0.00 -0.04 7.03 7.17 3k4xA1 ASN 27 HD22 0.07 0.00 -0.06 -0.04 7.74 7.71 3k4xA1 PHE 28 H 0.40 0.73 0.12 -0.55 8.34 9.04 3k4xA1 PHE 28 HA 0.07 0.23 0.92 -0.75 4.62 5.09 3k4xA1 PHE 28 HB2 0.10 0.07 0.24 -0.04 3.15 3.52 3k4xA1 PHE 28 HB3 0.10 -0.01 -0.04 -0.04 3.06 3.06 3k4xA1 PHE 28 HD2 0.17 0.07 -0.14 -0.04 7.28 7.33 3k4xA1 PHE 28 HE2 0.27 -0.00 -0.19 -0.04 7.38 7.42 3k4xA1 PHE 28 HZ 0.27 0.00 -0.18 -0.04 7.32 7.37 3k4xA1 GLN 29 H -0.02 0.59 0.28 -0.55 8.47 8.77 3k4xA1 GLN 29 HA 0.04 0.13 0.92 -0.75 4.36 4.69 3k4xA1 GLN 29 HB2 -0.15 -0.00 0.18 -0.04 2.15 2.14 3k4xA1 GLN 29 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.95 3k4xA1 GLN 29 HG2 0.03 -0.00 -0.07 -0.04 2.40 2.31 3k4xA1 GLN 29 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 3k4xA1 GLN 29 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3k4xA1 GLN 29 HE22 -0.06 0.05 -0.05 -0.04 7.69 7.59 3k4xA1 CYS 30 H 0.04 0.82 0.43 -0.55 8.50 9.25 3k4xA1 CYS 30 HA 0.06 0.09 0.85 -0.75 4.58 4.83 3k4xA1 CYS 30 HB2 0.02 0.01 0.19 -0.04 2.97 3.15 3k4xA1 CYS 30 HB3 0.05 -0.00 -0.01 -0.04 2.97 2.97 3k4xA1 LYS 31 H 0.06 0.58 0.27 -0.55 8.42 8.78 3k4xA1 LYS 31 HA -0.03 0.18 0.81 -0.75 4.32 4.52 3k4xA1 LYS 31 HB2 -0.05 -0.01 -0.00 -0.04 1.87 1.77 3k4xA1 LYS 31 HB3 -0.04 -0.13 0.15 -0.04 1.79 1.73 3k4xA1 LYS 31 HG2 -0.07 0.03 -0.15 -0.04 1.46 1.23 3k4xA1 LYS 31 HG3 -0.06 0.00 -0.78 -0.04 1.46 0.58 3k4xA1 LYS 31 HD2 -0.07 -0.05 -0.08 -0.04 1.69 1.44 3k4xA1 LYS 31 HD3 -0.12 0.01 -0.13 -0.04 1.68 1.40 3k4xA1 LYS 31 HE2 -0.15 0.13 -0.14 -0.04 2.99 2.79 3k4xA1 LYS 31 HE3 -0.09 -0.04 -0.17 -0.04 2.99 2.64 3k4xA1 GLU 32 H -0.02 0.17 0.15 -0.55 8.60 8.36 3k4xA1 GLU 32 HA 0.09 0.13 0.48 -0.75 4.29 4.24 3k4xA1 GLU 32 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 3k4xA1 GLU 32 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 3k4xA1 GLU 32 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 3k4xA1 GLU 32 HG3 0.00 0.18 0.06 -0.04 2.34 2.55 3k4xA1 ASP 33 H -0.04 0.05 -0.19 -0.55 8.40 7.67 3k4xA1 ASP 33 HA -0.09 0.17 0.65 -0.75 4.63 4.60 3k4xA1 ASP 33 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 3k4xA1 ASP 33 HB3 -0.04 -0.00 0.02 -0.04 2.70 2.63 3k4xA1 GLY 34 H -0.16 0.28 -0.49 -0.55 8.43 7.52 3k4xA1 GLY 34 HA2 -0.74 0.02 0.16 -0.51 4.01 2.94 3k4xA1 GLY 34 HA3 -0.20 0.28 0.93 -0.51 4.01 4.51 3k4xA1 ILE 35 H 0.05 0.52 0.25 -0.55 8.25 8.52 3k4xA1 ILE 35 HA 0.06 0.20 0.94 -0.75 4.18 4.62 3k4xA1 ILE 35 HB 0.29 -0.01 0.06 -0.04 1.89 2.19 3k4xA1 ILE 35 HG12 0.19 0.01 -0.12 -0.04 1.49 1.53 3k4xA1 ILE 35 HG13 0.26 -0.05 -0.13 -0.04 1.21 1.25 3k4xA1 ILE 35 HG23 0.33 -0.00 -0.26 -0.04 0.93 0.96 3k4xA1 ILE 35 HD13 0.21 0.00 -0.11 -0.04 0.88 0.94 3k4xA1 ILE 36 H -0.05 0.58 0.24 -0.55 8.25 8.48 3k4xA1 ILE 36 HA -0.12 0.22 0.87 -0.75 4.18 4.40 3k4xA1 ILE 36 HB -0.51 0.07 0.12 -0.04 1.89 1.53 3k4xA1 ILE 36 HG12 -0.34 0.19 0.11 -0.04 1.49 1.40 3k4xA1 ILE 36 HG13 -0.68 -0.08 -0.13 -0.04 1.21 0.27 3k4xA1 ILE 36 HG23 -0.22 -0.04 -0.27 -0.04 0.93 0.36 3k4xA1 ILE 36 HD13 -1.20 -0.02 -0.10 -0.04 0.88 -0.48 3k4xA1 ALA 37 H -0.11 0.65 0.40 -0.55 8.40 8.79 3k4xA1 ALA 37 HA -0.15 0.27 1.01 -0.75 4.34 4.72 3k4xA1 ALA 37 HB3 -0.66 -0.03 -0.09 -0.04 1.41 0.59 3k4xA1 GLN 38 H 0.01 0.30 0.26 -0.55 8.47 8.50 3k4xA1 GLN 38 HA -0.02 0.36 0.93 -0.75 4.36 4.87 3k4xA1 GLN 38 HB2 0.19 0.03 -0.12 -0.04 2.15 2.21 3k4xA1 GLN 38 HB3 0.17 -0.12 0.03 -0.04 2.02 2.05 3k4xA1 GLN 38 HG2 -0.08 -0.04 -0.14 -0.04 2.40 2.10 3k4xA1 GLN 38 HG3 -0.08 0.22 0.11 -0.04 2.39 2.59 3k4xA1 GLN 38 HE21 -0.86 0.53 0.03 -0.04 6.97 6.63 3k4xA1 GLN 38 HE22 -0.46 -0.04 -0.02 -0.04 7.69 7.13 3k4xA1 ALA 39 H -0.00 0.68 0.44 -0.55 8.40 8.96 3k4xA1 ALA 39 HA 0.03 0.09 0.67 -0.75 4.34 4.38 3k4xA1 ALA 39 HB3 0.09 0.01 0.06 -0.04 1.41 1.52 3k4xA1 VAL 40 H 0.05 0.21 0.29 -0.55 8.24 8.24 3k4xA1 VAL 40 HA 0.06 0.29 1.12 -0.75 4.13 4.85 3k4xA1 VAL 40 HB 0.04 0.11 0.04 -0.04 2.12 2.27 3k4xA1 VAL 40 HG13 0.03 -0.05 -0.21 -0.04 0.97 0.70 3k4xA1 VAL 40 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3k4xA1 ASP 41 H 0.07 0.21 0.27 -0.55 8.40 8.41 3k4xA1 ASP 41 HA 0.09 0.46 0.78 -0.75 4.63 5.21 3k4xA1 ASP 41 HB2 0.13 0.01 0.34 -0.04 2.71 3.15 3k4xA1 ASP 41 HB3 0.14 0.10 0.22 -0.04 2.70 3.12 3k4xA1 ASP 42 H 0.08 0.21 0.25 -0.55 8.40 8.40 3k4xA1 ASP 42 HA 0.05 0.14 0.45 -0.75 4.63 4.51 3k4xA1 ASP 42 HB2 0.06 -0.06 0.17 -0.04 2.71 2.84 3k4xA1 ASP 42 HB3 0.04 0.04 0.07 -0.04 2.70 2.82 3k4xA1 SER 43 H 0.12 0.02 0.00 -0.55 8.46 8.05 3k4xA1 SER 43 HA 0.07 0.17 0.49 -0.75 4.49 4.47 3k4xA1 SER 43 HB2 0.14 0.07 0.08 -0.04 3.95 4.20 3k4xA1 SER 43 HB3 0.14 0.03 0.10 -0.04 3.93 4.17 3k4xA1 ARG 44 H 0.07 -0.03 -0.59 -0.55 8.46 7.35 3k4xA1 ARG 44 HA 0.03 0.02 0.20 -0.75 4.34 3.85 3k4xA1 ARG 44 HB2 0.03 0.19 -0.45 -0.04 1.90 1.62 3k4xA1 ARG 44 HB3 0.02 -0.04 0.21 -0.04 1.80 1.95 3k4xA1 ARG 44 HG2 0.02 -0.08 0.01 -0.04 1.67 1.59 3k4xA1 ARG 44 HG3 0.04 0.27 -0.06 -0.04 1.67 1.87 3k4xA1 ARG 44 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.15 3k4xA1 ARG 44 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 3k4xA1 VAL 45 H -0.03 -0.19 -0.09 -0.55 8.24 7.38 3k4xA1 VAL 45 HA -0.04 0.28 0.91 -0.75 4.13 4.52 3k4xA1 VAL 45 HB -0.06 0.11 0.00 -0.04 2.12 2.14 3k4xA1 VAL 45 HG13 -0.27 -0.03 -0.06 -0.04 0.97 0.57 3k4xA1 VAL 45 HG23 -0.21 -0.00 -0.02 -0.04 0.95 0.69 3k4xA1 LEU 46 H -0.10 -0.17 0.15 -0.55 8.37 7.71 3k4xA1 LEU 46 HA -0.02 0.32 0.88 -0.75 4.35 4.77 3k4xA1 LEU 46 HB2 -0.12 -0.03 0.11 -0.04 1.64 1.56 3k4xA1 LEU 46 HB3 0.08 -0.15 0.25 -0.04 1.64 1.77 3k4xA1 LEU 46 HG 0.21 0.03 -0.30 -0.04 1.64 1.54 3k4xA1 LEU 46 HD13 0.16 0.05 -0.09 -0.04 0.93 1.00 3k4xA1 LEU 46 HD23 0.19 -0.00 -0.02 -0.04 0.89 1.02 3k4xA1 LEU 47 H 0.13 0.64 0.36 -0.55 8.37 8.94 3k4xA1 LEU 47 HA 0.07 0.17 1.00 -0.75 4.35 4.83 3k4xA1 LEU 47 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.61 3k4xA1 LEU 47 HB3 0.13 0.01 0.21 -0.04 1.64 1.95 3k4xA1 LEU 47 HG 0.07 -0.01 -0.33 -0.04 1.64 1.32 3k4xA1 LEU 47 HD13 -0.05 0.05 -0.04 -0.04 0.93 0.86 3k4xA1 LEU 47 HD23 -0.21 -0.00 -0.03 -0.04 0.89 0.60 3k4xA1 VAL 48 H 0.05 0.85 0.46 -0.55 8.24 9.05 3k4xA1 VAL 48 HA -0.12 0.36 1.20 -0.75 4.13 4.82 3k4xA1 VAL 48 HB 0.00 -0.05 0.08 -0.04 2.12 2.12 3k4xA1 VAL 48 HG13 -0.53 -0.00 -0.21 -0.04 0.97 0.19 3k4xA1 VAL 48 HG23 0.15 -0.00 -0.17 -0.04 0.95 0.89 3k4xA1 SER 49 H -0.14 0.72 0.40 -0.55 8.46 8.90 3k4xA1 SER 49 HA -0.01 0.25 1.19 -0.75 4.49 5.17 3k4xA1 SER 49 HB2 0.08 0.00 -0.10 -0.04 3.95 3.89 3k4xA1 SER 49 HB3 0.26 -0.07 0.09 -0.04 3.93 4.17 3k4xA1 LEU 50 H -0.04 1.00 0.44 -0.55 8.37 9.22 3k4xA1 LEU 50 HA -0.11 0.25 1.17 -0.75 4.35 4.90 3k4xA1 LEU 50 HB2 -0.46 0.01 -0.07 -0.04 1.64 1.09 3k4xA1 LEU 50 HB3 -0.25 -0.08 0.12 -0.04 1.64 1.39 3k4xA1 LEU 50 HG -0.03 -0.03 -0.40 -0.04 1.64 1.14 3k4xA1 LEU 50 HD13 -0.04 0.04 -0.09 -0.04 0.93 0.80 3k4xA1 LEU 50 HD23 0.17 -0.01 -0.19 -0.04 0.89 0.82 3k4xA1 GLU 51 H -0.26 0.70 0.34 -0.55 8.60 8.83 3k4xA1 GLU 51 HA -0.19 0.20 1.02 -0.75 4.29 4.57 3k4xA1 GLU 51 HB2 -0.55 -0.01 -0.09 -0.04 2.09 1.40 3k4xA1 GLU 51 HB3 -1.10 -0.10 0.07 -0.04 1.99 0.82 3k4xA1 GLU 51 HG2 -0.14 0.06 -0.01 -0.04 2.34 2.21 3k4xA1 GLU 51 HG3 -0.06 -0.04 -0.11 -0.04 2.34 2.09 3k4xA1 ILE 52 H -0.09 0.92 0.28 -0.55 8.25 8.81 3k4xA1 ILE 52 HA -0.13 0.18 1.14 -0.75 4.18 4.61 3k4xA1 ILE 52 HB 0.14 -0.10 0.19 -0.04 1.89 2.08 3k4xA1 ILE 52 HG12 0.02 0.05 -0.20 -0.04 1.49 1.33 3k4xA1 ILE 52 HG13 0.06 -0.07 -0.32 -0.04 1.21 0.84 3k4xA1 ILE 52 HG23 -0.25 0.04 -0.10 -0.04 0.93 0.57 3k4xA1 ILE 52 HD13 0.32 -0.01 -0.14 -0.04 0.88 1.01 3k4xA1 GLY 53 H -0.13 0.63 0.27 -0.55 8.43 8.66 3k4xA1 GLY 53 HA2 -0.10 0.21 0.54 -0.51 4.01 4.14 3k4xA1 GLY 53 HA3 -0.08 -0.05 0.33 -0.51 4.01 3.70 3k4xA1 VAL 54 H -0.11 0.26 0.15 -0.55 8.24 7.99 3k4xA1 VAL 54 HA -0.15 0.07 0.31 -0.75 4.13 3.60 3k4xA1 VAL 54 HB -0.06 -0.05 0.10 -0.04 2.12 2.06 3k4xA1 VAL 54 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 3k4xA1 VAL 54 HG23 -0.27 0.06 -0.06 -0.04 0.95 0.64 3k4xA1 GLU 55 H -0.02 0.04 -0.19 -0.55 8.60 7.88 3k4xA1 GLU 55 HA 0.02 0.14 0.34 -0.75 4.29 4.04 3k4xA1 GLU 55 HB2 -0.01 -0.04 0.00 -0.04 2.09 1.99 3k4xA1 GLU 55 HB3 -0.00 0.03 0.10 -0.04 1.99 2.07 3k4xA1 GLU 55 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.25 3k4xA1 GLU 55 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 3k4xA1 ALA 56 H -0.06 0.39 -0.73 -0.55 8.40 7.46 3k4xA1 ALA 56 HA -0.10 0.09 0.61 -0.75 4.34 4.19 3k4xA1 ALA 56 HB3 -0.30 0.04 0.09 -0.04 1.41 1.20 3k4xA1 PHE 57 H 0.11 0.42 -0.13 -0.55 8.34 8.18 3k4xA1 PHE 57 HA -0.11 0.07 0.82 -0.75 4.62 4.65 3k4xA1 PHE 57 HB2 -0.05 0.05 -0.11 -0.04 3.15 3.00 3k4xA1 PHE 57 HB3 -0.17 0.04 0.04 -0.04 3.06 2.93 3k4xA1 PHE 57 HD2 -0.57 0.06 -0.18 -0.04 7.28 6.54 3k4xA1 PHE 57 HE2 -0.61 0.02 -0.20 -0.04 7.38 6.55 3k4xA1 PHE 57 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.11 3k4xA1 GLN 58 H 0.09 0.56 0.36 -0.55 8.47 8.93 3k4xA1 GLN 58 HA 0.05 0.13 0.75 -0.75 4.36 4.54 3k4xA1 GLN 58 HB2 0.05 -0.12 0.08 -0.04 2.15 2.12 3k4xA1 GLN 58 HB3 0.04 0.10 -0.00 -0.04 2.02 2.12 3k4xA1 GLN 58 HG2 0.02 0.01 -0.14 -0.04 2.40 2.25 3k4xA1 GLN 58 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 3k4xA1 GLN 58 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 3k4xA1 GLN 58 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3k4xA1 GLU 59 H 0.05 0.25 0.12 -0.55 8.60 8.48 3k4xA1 GLU 59 HA 0.02 0.09 0.51 -0.75 4.29 4.15 3k4xA1 GLU 59 HB2 -0.01 0.10 -0.19 -0.04 2.09 1.95 3k4xA1 GLU 59 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 3k4xA1 GLU 59 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 3k4xA1 GLU 59 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.21 3k4xA1 TYR 60 H 0.03 0.24 0.12 -0.55 8.29 8.13 3k4xA1 TYR 60 HA -0.34 0.21 1.08 -0.75 4.56 4.76 3k4xA1 TYR 60 HB2 -0.37 0.01 -0.10 -0.04 3.06 2.56 3k4xA1 TYR 60 HB3 -0.16 -0.00 0.10 -0.04 2.98 2.88 3k4xA1 TYR 60 HD2 -1.06 -0.01 -0.16 -0.04 7.15 5.88 3k4xA1 TYR 60 HE2 -0.37 0.07 -0.09 -0.04 6.85 6.42 3k4xA1 ARG 61 H -0.64 0.49 0.13 -0.55 8.46 7.89 3k4xA1 ARG 61 HA -0.14 0.11 0.80 -0.75 4.34 4.35 3k4xA1 ARG 61 HB2 -0.12 0.02 -0.15 -0.04 1.90 1.61 3k4xA1 ARG 61 HB3 -0.19 0.06 0.14 -0.04 1.80 1.76 3k4xA1 ARG 61 HG2 -0.08 -0.01 -0.04 -0.04 1.67 1.50 3k4xA1 ARG 61 HG3 -0.08 -0.01 -0.03 -0.04 1.67 1.51 3k4xA1 ARG 61 HD2 -0.13 -0.08 -0.44 -0.04 3.22 2.52 3k4xA1 ARG 61 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.97 3k4xA1 CYS 62 H -0.12 0.23 -0.03 -0.55 8.50 8.04 3k4xA1 CYS 62 HA -0.21 0.19 0.93 -0.75 4.58 4.74 3k4xA1 CYS 62 HB2 -0.27 -0.01 -0.22 -0.04 2.97 2.42 3k4xA1 CYS 62 HB3 0.02 -0.03 -0.16 -0.04 2.97 2.75 3k4xA1 ASP 63 H -0.08 0.28 -0.01 -0.55 8.40 8.04 3k4xA1 ASP 63 HA -0.02 0.01 0.35 -0.75 4.63 4.22 3k4xA1 ASP 63 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 3k4xA1 ASP 63 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.64 3k4xA1 HIS 64 H 0.05 0.21 -0.09 -0.55 8.41 8.04 3k4xA1 HIS 64 HA -0.02 0.19 0.85 -0.75 4.63 4.90 3k4xA1 HIS 64 HB2 -0.02 -0.02 -0.14 -0.04 3.26 3.04 3k4xA1 HIS 64 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.09 3k4xA1 HIS 64 HD2 -0.01 0.05 -0.31 -0.04 6.97 6.66 3k4xA1 HIS 64 HE1 -0.00 -0.07 0.03 -0.04 7.75 7.67 3k4xA1 PRO 65 HA -0.11 0.27 0.55 -0.51 4.44 4.64 3k4xA1 PRO 65 HB2 -0.30 -0.02 0.20 -0.04 2.28 2.11 3k4xA1 PRO 65 HB3 -0.14 0.03 0.13 -0.04 2.02 2.00 3k4xA1 PRO 65 HG2 -0.27 0.00 0.13 -0.04 2.03 1.85 3k4xA1 PRO 65 HG3 -0.17 -0.06 0.14 -0.04 2.03 1.90 3k4xA1 PRO 65 HD2 -1.24 0.08 0.22 -0.04 3.68 2.70 3k4xA1 PRO 65 HD3 -0.26 0.18 0.20 -0.04 3.65 3.73 3k4xA1 VAL 66 H -0.02 0.20 0.36 -0.55 8.24 8.23 3k4xA1 VAL 66 HA 0.07 0.17 1.01 -0.75 4.13 4.62 3k4xA1 VAL 66 HB 0.04 0.02 0.01 -0.04 2.12 2.15 3k4xA1 VAL 66 HG13 0.08 0.11 -0.08 -0.04 0.97 1.04 3k4xA1 VAL 66 HG23 0.00 -0.01 0.04 -0.04 0.95 0.93 3k4xA1 THR 67 H 0.05 0.23 0.21 -0.55 8.28 8.22 3k4xA1 THR 67 HA 0.07 0.19 1.06 -0.75 4.39 4.96 3k4xA1 THR 67 HB 0.05 0.02 0.18 -0.04 4.32 4.53 3k4xA1 THR 67 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.01 3k4xA1 LEU 68 H 0.15 0.81 0.22 -0.55 8.37 9.00 3k4xA1 LEU 68 HA 0.08 0.22 0.96 -0.75 4.35 4.85 3k4xA1 LEU 68 HB2 0.14 0.09 0.20 -0.04 1.64 2.03 3k4xA1 LEU 68 HB3 0.07 -0.04 0.02 -0.04 1.64 1.64 3k4xA1 LEU 68 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 3k4xA1 LEU 68 HD13 0.04 0.08 -0.40 -0.04 0.93 0.61 3k4xA1 LEU 68 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 3k4xA1 GLY 69 H 0.09 0.32 0.18 -0.55 8.43 8.47 3k4xA1 GLY 69 HA2 0.18 0.16 0.90 -0.51 4.01 4.73 3k4xA1 GLY 69 HA3 0.10 0.04 0.35 -0.51 4.01 3.99 3k4xA1 MET 70 H 0.19 0.56 0.35 -0.55 8.47 9.03 3k4xA1 MET 70 HA 0.07 0.14 0.68 -0.75 4.52 4.65 3k4xA1 MET 70 HB2 0.04 -0.02 -0.04 -0.04 2.15 2.10 3k4xA1 MET 70 HB3 0.05 0.10 -0.22 -0.04 2.03 1.92 3k4xA1 MET 70 HG2 0.15 0.07 -0.18 -0.04 2.63 2.63 3k4xA1 MET 70 HG3 0.09 -0.04 -0.23 -0.04 2.56 2.33 3k4xA1 MET 70 HE3 -0.71 -0.00 -0.13 -0.04 2.10 1.22 3k4xA1 ASP 71 H 0.04 0.23 0.16 -0.55 8.40 8.29 3k4xA1 ASP 71 HA 0.05 0.27 0.88 -0.75 4.63 5.07 3k4xA1 ASP 71 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 3k4xA1 ASP 71 HB3 0.02 -0.06 0.24 -0.04 2.70 2.86 3k4xA1 LEU 72 H 0.02 0.44 0.23 -0.55 8.37 8.52 3k4xA1 LEU 72 HA -0.04 0.02 0.27 -0.75 4.35 3.85 3k4xA1 LEU 72 HB2 -0.07 0.17 0.13 -0.04 1.64 1.82 3k4xA1 LEU 72 HB3 -0.17 0.01 0.01 -0.04 1.64 1.45 3k4xA1 LEU 72 HG 0.03 -0.02 -0.09 -0.04 1.64 1.53 3k4xA1 LEU 72 HD13 -0.34 0.06 -0.14 -0.04 0.93 0.47 3k4xA1 LEU 72 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.78 3k4xA1 THR 73 H -0.02 0.15 -0.12 -0.55 8.28 7.74 3k4xA1 THR 73 HA -0.05 0.13 0.42 -0.75 4.39 4.13 3k4xA1 THR 73 HB -0.02 -0.07 0.07 -0.04 4.32 4.26 3k4xA1 THR 73 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 3k4xA1 SER 74 H -0.01 0.10 -0.20 -0.55 8.46 7.80 3k4xA1 SER 74 HA -0.02 0.09 0.44 -0.75 4.49 4.25 3k4xA1 SER 74 HB2 0.01 0.10 0.17 -0.04 3.95 4.18 3k4xA1 SER 74 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 3k4xA1 LEU 75 H -0.02 0.54 -0.08 -0.55 8.37 8.26 3k4xA1 LEU 75 HA -0.01 0.02 0.28 -0.75 4.35 3.88 3k4xA1 LEU 75 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3k4xA1 LEU 75 HB3 -0.07 0.04 0.03 -0.04 1.64 1.60 3k4xA1 LEU 75 HG -0.16 0.03 -0.33 -0.04 1.64 1.14 3k4xA1 LEU 75 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 3k4xA1 LEU 75 HD23 -0.16 -0.00 -0.15 -0.04 0.89 0.53 3k4xA1 SER 76 H -0.08 0.70 -0.23 -0.55 8.46 8.30 3k4xA1 SER 76 HA -0.12 0.01 0.35 -0.75 4.49 3.98 3k4xA1 SER 76 HB2 -0.11 -0.04 -0.02 -0.04 3.95 3.75 3k4xA1 SER 76 HB3 -0.13 -0.01 0.01 -0.04 3.93 3.76 3k4xA1 LYS 77 H -0.06 0.38 -0.35 -0.55 8.42 7.83 3k4xA1 LYS 77 HA -0.08 0.04 0.50 -0.75 4.32 4.03 3k4xA1 LYS 77 HB2 -0.04 0.16 0.15 -0.04 1.87 2.10 3k4xA1 LYS 77 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.64 3k4xA1 LYS 77 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 3k4xA1 LYS 77 HG3 -0.05 0.32 0.11 -0.04 1.46 1.81 3k4xA1 LYS 77 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 3k4xA1 LYS 77 HD3 -0.03 0.09 0.02 -0.04 1.68 1.71 3k4xA1 LYS 77 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3k4xA1 LYS 77 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.80 3k4xA1 ILE 78 H -0.07 0.42 -0.22 -0.55 8.25 7.83 3k4xA1 ILE 78 HA -0.29 0.04 0.43 -0.75 4.18 3.61 3k4xA1 ILE 78 HB -0.01 0.13 0.02 -0.04 1.89 1.98 3k4xA1 ILE 78 HG12 0.02 -0.04 -0.15 -0.04 1.49 1.29 3k4xA1 ILE 78 HG13 -0.01 0.17 -0.07 -0.04 1.21 1.26 3k4xA1 ILE 78 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.70 3k4xA1 ILE 78 HD13 0.08 -0.03 -0.30 -0.04 0.88 0.59 3k4xA1 LEU 79 H -0.08 0.25 -0.46 -0.55 8.37 7.53 3k4xA1 LEU 79 HA 0.12 0.08 0.49 -0.75 4.35 4.30 3k4xA1 LEU 79 HB2 -0.09 0.07 0.09 -0.04 1.64 1.66 3k4xA1 LEU 79 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 3k4xA1 LEU 79 HG -0.00 -0.05 -0.09 -0.04 1.64 1.46 3k4xA1 LEU 79 HD13 0.20 0.02 -0.18 -0.04 0.93 0.93 3k4xA1 LEU 79 HD23 -0.44 -0.02 -0.21 -0.04 0.89 0.18 3k4xA1 ARG 80 H -0.14 0.26 -0.42 -0.55 8.46 7.61 3k4xA1 ARG 80 HA -0.10 0.02 0.50 -0.75 4.34 4.00 3k4xA1 ARG 80 HB2 -0.13 0.14 0.03 -0.04 1.90 1.90 3k4xA1 ARG 80 HB3 -0.10 -0.11 0.02 -0.04 1.80 1.57 3k4xA1 ARG 80 HG2 -0.09 -0.09 -0.01 -0.04 1.67 1.45 3k4xA1 ARG 80 HG3 -0.10 0.48 0.18 -0.04 1.67 2.19 3k4xA1 ARG 80 HD2 -0.08 0.03 0.04 -0.04 3.22 3.17 3k4xA1 ARG 80 HD3 -0.08 -0.07 -0.03 -0.04 3.22 3.01 3k4xA1 CYS 81 H -0.34 0.14 -0.55 -0.55 8.50 7.21 3k4xA1 CYS 81 HA -0.25 -0.02 0.34 -0.75 4.58 3.90 3k4xA1 CYS 81 HB2 -1.15 0.16 -0.07 -0.04 2.97 1.88 3k4xA1 CYS 81 HB3 -0.38 -0.17 -0.03 -0.04 2.97 2.35 3k4xA1 GLY 82 H -0.23 0.00 -0.02 -0.55 8.43 7.64 3k4xA1 GLY 82 HA2 -0.15 -0.14 0.32 -0.51 4.01 3.53 3k4xA1 GLY 82 HA3 -0.58 0.08 0.26 -0.51 4.01 3.26 3k4xA1 ASN 83 H -0.03 0.01 0.06 -0.55 8.53 8.03 3k4xA1 ASN 83 HA -0.02 0.12 0.36 -0.75 4.76 4.47 3k4xA1 ASN 83 HB2 0.00 0.05 0.12 -0.04 2.88 3.01 3k4xA1 ASN 83 HB3 0.03 -0.07 0.07 -0.04 2.79 2.78 3k4xA1 ASN 83 HD21 0.01 0.06 -0.00 -0.04 7.03 7.06 3k4xA1 ASN 83 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.71 3k4xA1 ASN 84 H 0.00 0.17 0.15 -0.55 8.53 8.31 3k4xA1 ASN 84 HA 0.06 0.20 0.32 -0.75 4.76 4.59 3k4xA1 ASN 84 HB2 0.01 -0.02 0.09 -0.04 2.88 2.91 3k4xA1 ASN 84 HB3 0.02 -0.08 0.17 -0.04 2.79 2.85 3k4xA1 ASN 84 HD21 -0.03 0.15 -0.03 -0.04 7.03 7.07 3k4xA1 ASN 84 HD22 0.00 0.05 -0.10 -0.04 7.74 7.64 3k4xA1 THR 85 H 0.04 -0.04 -0.73 -0.55 8.28 7.01 3k4xA1 THR 85 HA 0.05 0.18 0.83 -0.75 4.39 4.69 3k4xA1 THR 85 HB 0.03 0.03 0.14 -0.04 4.32 4.48 3k4xA1 THR 85 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 3k4xA1 ASP 86 H 0.10 0.51 -0.13 -0.55 8.40 8.34 3k4xA1 ASP 86 HA 0.09 0.08 0.46 -0.75 4.63 4.51 3k4xA1 ASP 86 HB2 0.29 0.14 -0.08 -0.04 2.71 3.02 3k4xA1 ASP 86 HB3 0.21 -0.14 -0.17 -0.04 2.70 2.56 3k4xA1 THR 87 H 0.09 0.84 0.32 -0.55 8.28 8.98 3k4xA1 THR 87 HA 0.08 0.21 0.74 -0.75 4.39 4.67 3k4xA1 THR 87 HB 0.05 0.04 0.27 -0.04 4.32 4.64 3k4xA1 THR 87 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 3k4xA1 LEU 88 H 0.08 0.15 0.11 -0.55 8.37 8.17 3k4xA1 LEU 88 HA -0.31 0.22 0.60 -0.75 4.35 4.10 3k4xA1 LEU 88 HB2 -0.16 0.00 0.04 -0.04 1.64 1.49 3k4xA1 LEU 88 HB3 0.12 -0.09 0.10 -0.04 1.64 1.73 3k4xA1 LEU 88 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 3k4xA1 LEU 88 HD13 -0.98 -0.01 -0.10 -0.04 0.93 -0.20 3k4xA1 LEU 88 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 3k4xA1 THR 89 H -0.18 0.15 0.25 -0.55 8.28 7.95 3k4xA1 THR 89 HA -0.07 0.17 1.04 -0.75 4.39 4.77 3k4xA1 THR 89 HB -0.06 -0.00 0.12 -0.04 4.32 4.33 3k4xA1 THR 89 HG23 -0.09 -0.01 -0.29 -0.04 1.22 0.80 3k4xA1 LEU 90 H -0.13 0.70 0.33 -0.55 8.37 8.73 3k4xA1 LEU 90 HA -0.07 0.19 0.82 -0.75 4.35 4.53 3k4xA1 LEU 90 HB2 -0.17 -0.08 0.14 -0.04 1.64 1.49 3k4xA1 LEU 90 HB3 -0.10 -0.00 -0.02 -0.04 1.64 1.48 3k4xA1 LEU 90 HG -0.07 0.05 0.03 -0.04 1.64 1.61 3k4xA1 LEU 90 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.52 3k4xA1 LEU 90 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.60 3k4xA1 ILE 91 H -0.05 0.48 0.34 -0.55 8.25 8.47 3k4xA1 ILE 91 HA -0.10 0.36 1.02 -0.75 4.18 4.70 3k4xA1 ILE 91 HB -0.04 -0.04 0.15 -0.04 1.89 1.93 3k4xA1 ILE 91 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 3k4xA1 ILE 91 HG13 -0.07 0.02 -0.62 -0.04 1.21 0.50 3k4xA1 ILE 91 HG23 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3k4xA1 ILE 91 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 3k4xA1 ALA 92 H -0.08 0.74 0.26 -0.55 8.40 8.78 3k4xA1 ALA 92 HA -0.03 0.06 0.92 -0.75 4.34 4.54 3k4xA1 ALA 92 HB3 -0.03 0.00 -0.02 -0.04 1.41 1.32 3k4xA1 ASP 93 H -0.02 0.08 0.13 -0.55 8.40 8.05 3k4xA1 ASP 93 HA -0.03 0.17 0.64 -0.75 4.63 4.66 3k4xA1 ASP 93 HB2 -0.01 -0.11 -0.01 -0.04 2.71 2.54 3k4xA1 ASP 93 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 3k4xA1 ASN 94 H -0.02 0.09 0.13 -0.55 8.53 8.18 3k4xA1 ASN 94 HA 0.00 0.12 0.33 -0.75 4.76 4.46 3k4xA1 ASN 94 HB2 -0.04 -0.06 0.10 -0.04 2.88 2.84 3k4xA1 ASN 94 HB3 -0.07 0.02 0.03 -0.04 2.79 2.73 3k4xA1 ASN 94 HD21 -0.03 0.00 0.02 -0.04 7.03 6.98 3k4xA1 ASN 94 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 3k4xA1 THR 95 H -0.01 0.00 -0.32 -0.55 8.28 7.40 3k4xA1 THR 95 HA 0.00 0.27 0.81 -0.75 4.39 4.72 3k4xA1 THR 95 HB -0.00 0.03 0.03 -0.04 4.32 4.34 3k4xA1 THR 95 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 3k4xA1 PRO 96 HA 0.00 -0.05 0.50 -0.51 4.44 4.39 3k4xA1 PRO 96 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.17 3k4xA1 PRO 96 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 3k4xA1 PRO 96 HG2 0.02 -0.01 0.00 -0.04 2.03 2.00 3k4xA1 PRO 96 HG3 0.01 0.38 -0.01 -0.04 2.03 2.37 3k4xA1 PRO 96 HD2 0.02 0.07 0.13 -0.04 3.68 3.85 3k4xA1 PRO 96 HD3 0.02 0.34 -0.27 -0.04 3.65 3.69 3k4xA1 ASP 97 H 0.01 0.12 0.27 -0.55 8.40 8.25 3k4xA1 ASP 97 HA 0.01 0.13 0.75 -0.75 4.63 4.77 3k4xA1 ASP 97 HB2 0.01 -0.04 0.19 -0.04 2.71 2.83 3k4xA1 ASP 97 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 3k4xA1 SER 98 H 0.01 0.13 0.17 -0.55 8.46 8.22 3k4xA1 SER 98 HA 0.02 -0.04 0.90 -0.75 4.49 4.61 3k4xA1 SER 98 HB2 0.03 0.31 0.03 -0.04 3.95 4.28 3k4xA1 SER 98 HB3 0.02 -0.01 -0.13 -0.04 3.93 3.76 3k4xA1 ILE 99 H 0.02 0.61 0.37 -0.55 8.25 8.70 3k4xA1 ILE 99 HA 0.00 0.22 1.03 -0.75 4.18 4.68 3k4xA1 ILE 99 HB 0.01 -0.01 -0.01 -0.04 1.89 1.84 3k4xA1 ILE 99 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 3k4xA1 ILE 99 HG13 -0.02 0.07 -0.02 -0.04 1.21 1.20 3k4xA1 ILE 99 HG23 0.02 0.01 -0.05 -0.04 0.93 0.86 3k4xA1 ILE 99 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 3k4xA1 ILE 100 H -0.01 0.58 0.35 -0.55 8.25 8.63 3k4xA1 ILE 100 HA 0.05 0.20 1.22 -0.75 4.18 4.90 3k4xA1 ILE 100 HB -0.00 0.02 0.22 -0.04 1.89 2.08 3k4xA1 ILE 100 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 3k4xA1 ILE 100 HG13 0.01 -0.04 -0.21 -0.04 1.21 0.93 3k4xA1 ILE 100 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 3k4xA1 ILE 100 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.76 3k4xA1 LEU 101 H 0.10 0.65 0.39 -0.55 8.37 8.96 3k4xA1 LEU 101 HA -0.03 0.18 0.91 -0.75 4.35 4.66 3k4xA1 LEU 101 HB2 0.22 0.01 0.08 -0.04 1.64 1.91 3k4xA1 LEU 101 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 3k4xA1 LEU 101 HG 0.04 -0.01 -0.11 -0.04 1.64 1.51 3k4xA1 LEU 101 HD13 0.08 -0.04 -0.24 -0.04 0.93 0.69 3k4xA1 LEU 101 HD23 0.14 -0.00 -0.16 -0.04 0.89 0.83 3k4xA1 LEU 102 H -0.17 0.07 0.20 -0.55 8.37 7.93 3k4xA1 LEU 102 HA 0.12 0.22 1.15 -0.75 4.35 5.09 3k4xA1 LEU 102 HB2 0.00 0.02 -0.22 -0.04 1.64 1.40 3k4xA1 LEU 102 HB3 -0.03 -0.03 0.19 -0.04 1.64 1.73 3k4xA1 LEU 102 HG 0.03 0.02 -0.19 -0.04 1.64 1.46 3k4xA1 LEU 102 HD13 0.06 0.04 -0.03 -0.04 0.93 0.95 3k4xA1 LEU 102 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 3k4xA1 PHE 103 H 0.44 0.79 0.38 -0.55 8.34 9.40 3k4xA1 PHE 103 HA 0.08 0.23 0.70 -0.75 4.62 4.87 3k4xA1 PHE 103 HB2 0.14 -0.11 0.11 -0.04 3.15 3.25 3k4xA1 PHE 103 HB3 0.08 -0.09 -0.07 -0.04 3.06 2.94 3k4xA1 PHE 103 HD2 0.18 0.02 -0.16 -0.04 7.28 7.28 3k4xA1 PHE 103 HE2 0.02 0.00 -0.14 -0.04 7.38 7.23 3k4xA1 PHE 103 HZ -0.06 0.06 -0.11 -0.04 7.32 7.16 3k4xA1 GLU 104 H 0.15 0.19 0.13 -0.55 8.60 8.53 3k4xA1 GLU 104 HA 0.10 0.11 0.74 -0.75 4.29 4.48 3k4xA1 GLU 104 HB2 0.05 0.02 0.08 -0.04 2.09 2.21 3k4xA1 GLU 104 HB3 0.04 0.14 0.06 -0.04 1.99 2.19 3k4xA1 GLU 104 HG2 0.06 0.02 0.19 -0.04 2.34 2.57 3k4xA1 GLU 104 HG3 0.07 0.02 -0.48 -0.04 2.34 1.91 3k4xA1 ASP 105 H 0.06 0.24 0.17 -0.55 8.40 8.33 3k4xA1 ASP 105 HA 0.05 0.08 0.64 -0.75 4.63 4.65 3k4xA1 ASP 105 HB2 0.02 -0.13 0.18 -0.04 2.71 2.74 3k4xA1 ASP 105 HB3 0.05 -0.05 0.10 -0.04 2.70 2.76 3k4xA1 THR 106 H 0.02 0.04 0.18 -0.55 8.28 7.97 3k4xA1 THR 106 HA 0.01 0.12 0.42 -0.75 4.39 4.19 3k4xA1 THR 106 HB -0.00 -0.13 0.16 -0.04 4.32 4.31 3k4xA1 THR 106 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 3k4xA1 LYS 107 H -0.03 -0.08 -0.05 -0.55 8.42 7.71 3k4xA1 LYS 107 HA -0.05 0.15 0.58 -0.75 4.32 4.24 3k4xA1 LYS 107 HB2 -0.10 -0.06 0.06 -0.04 1.87 1.73 3k4xA1 LYS 107 HB3 -0.17 -0.07 0.17 -0.04 1.79 1.68 3k4xA1 LYS 107 HG2 -0.07 0.07 0.02 -0.04 1.46 1.44 3k4xA1 LYS 107 HG3 -0.06 -0.03 0.06 -0.04 1.46 1.39 3k4xA1 LYS 107 HD2 -0.09 0.01 0.02 -0.04 1.69 1.58 3k4xA1 LYS 107 HD3 -0.22 0.00 0.03 -0.04 1.68 1.44 3k4xA1 LYS 107 HE2 -0.28 -0.06 0.06 -0.04 2.99 2.67 3k4xA1 LYS 107 HE3 -0.13 0.03 0.04 -0.04 2.99 2.89 3k4xA1 LYS 108 H -0.09 0.11 0.13 -0.55 8.42 8.02 3k4xA1 LYS 108 HA -0.01 0.31 0.74 -0.75 4.32 4.61 3k4xA1 LYS 108 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.81 3k4xA1 LYS 108 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 3k4xA1 LYS 108 HG2 -0.01 0.11 -0.06 -0.04 1.46 1.47 3k4xA1 LYS 108 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 3k4xA1 LYS 108 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 3k4xA1 LYS 108 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3k4xA1 LYS 108 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 3k4xA1 LYS 108 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3k4xA1 ASP 109 H -0.13 -0.07 -0.21 -0.55 8.40 7.45 3k4xA1 ASP 109 HA -0.04 0.12 0.40 -0.75 4.63 4.35 3k4xA1 ASP 109 HB2 -0.08 -0.09 0.08 -0.04 2.71 2.58 3k4xA1 ASP 109 HB3 0.01 0.07 0.04 -0.04 2.70 2.79 3k4xA1 ARG 110 H 0.01 0.03 -0.13 -0.55 8.46 7.82 3k4xA1 ARG 110 HA 0.08 0.29 0.94 -0.75 4.34 4.89 3k4xA1 ARG 110 HB2 0.07 -0.02 -0.05 -0.04 1.90 1.86 3k4xA1 ARG 110 HB3 0.05 -0.10 0.06 -0.04 1.80 1.77 3k4xA1 ARG 110 HG2 0.07 0.02 -0.27 -0.04 1.67 1.45 3k4xA1 ARG 110 HG3 0.07 0.05 -0.08 -0.04 1.67 1.66 3k4xA1 ARG 110 HD2 0.05 0.01 -0.05 -0.04 3.22 3.18 3k4xA1 ARG 110 HD3 0.04 -0.08 -0.05 -0.04 3.22 3.09 3k4xA1 ILE 111 H 0.07 0.48 0.23 -0.55 8.25 8.48 3k4xA1 ILE 111 HA 0.09 0.20 0.89 -0.75 4.18 4.60 3k4xA1 ILE 111 HB 0.05 -0.00 0.21 -0.04 1.89 2.10 3k4xA1 ILE 111 HG12 0.04 0.06 -0.03 -0.04 1.49 1.52 3k4xA1 ILE 111 HG13 0.04 -0.01 -0.61 -0.04 1.21 0.58 3k4xA1 ILE 111 HG23 0.05 0.00 -0.10 -0.04 0.93 0.85 3k4xA1 ILE 111 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 3k4xA1 ALA 112 H 0.17 0.44 0.18 -0.55 8.40 8.64 3k4xA1 ALA 112 HA 0.00 0.24 1.17 -0.75 4.34 5.00 3k4xA1 ALA 112 HB3 0.21 -0.03 0.01 -0.04 1.41 1.56 3k4xA1 GLU 113 H -0.13 0.84 0.40 -0.55 8.60 9.16 3k4xA1 GLU 113 HA 0.16 0.26 1.21 -0.75 4.29 5.16 3k4xA1 GLU 113 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.06 3k4xA1 GLU 113 HB3 -0.02 -0.02 0.19 -0.04 1.99 2.10 3k4xA1 GLU 113 HG2 0.03 0.02 -0.34 -0.04 2.34 2.01 3k4xA1 GLU 113 HG3 0.04 0.06 -0.03 -0.04 2.34 2.36 3k4xA1 TYR 114 H 0.42 0.38 0.21 -0.55 8.29 8.75 3k4xA1 TYR 114 HA 0.07 0.13 1.18 -0.75 4.56 5.19 3k4xA1 TYR 114 HB2 0.20 -0.02 0.02 -0.04 3.06 3.22 3k4xA1 TYR 114 HB3 0.09 0.03 -0.04 -0.04 2.98 3.02 3k4xA1 TYR 114 HD2 0.19 0.03 -0.13 -0.04 7.15 7.20 3k4xA1 TYR 114 HE2 -0.13 -0.01 -0.19 -0.04 6.85 6.48 3k4xA1 SER 115 H 0.14 0.65 0.29 -0.55 8.46 8.99 3k4xA1 SER 115 HA 0.08 0.22 1.19 -0.75 4.49 5.23 3k4xA1 SER 115 HB2 0.04 -0.01 -0.04 -0.04 3.95 3.91 3k4xA1 SER 115 HB3 0.05 -0.01 0.21 -0.04 3.93 4.14 3k4xA1 LEU 116 H 0.06 0.60 0.34 -0.55 8.37 8.82 3k4xA1 LEU 116 HA 0.05 0.23 1.03 -0.75 4.35 4.91 3k4xA1 LEU 116 HB2 0.05 -0.01 -0.14 -0.04 1.64 1.50 3k4xA1 LEU 116 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 3k4xA1 LEU 116 HG 0.03 0.11 -0.21 -0.04 1.64 1.53 3k4xA1 LEU 116 HD13 0.03 0.07 0.05 -0.04 0.93 1.04 3k4xA1 LEU 116 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.70 3k4xA1 LYS 117 H 0.03 0.62 0.39 -0.55 8.42 8.90 3k4xA1 LYS 117 HA 0.03 0.01 0.79 -0.75 4.32 4.39 3k4xA1 LYS 117 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 3k4xA1 LYS 117 HB3 0.03 -0.03 0.21 -0.04 1.79 1.96 3k4xA1 LYS 117 HG2 0.02 -0.09 0.04 -0.04 1.46 1.40 3k4xA1 LYS 117 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 3k4xA1 LYS 117 HD2 0.02 0.12 -0.00 -0.04 1.69 1.79 3k4xA1 LYS 117 HD3 0.02 0.07 0.25 -0.04 1.68 1.98 3k4xA1 LYS 117 HE2 0.02 0.01 0.10 -0.04 2.99 3.08 3k4xA1 LYS 117 HE3 0.02 -0.10 0.05 -0.04 2.99 2.92 3k4xA1 LEU 118 H 0.03 0.25 0.42 -0.55 8.37 8.52 3k4xA1 LEU 118 HA 0.04 0.06 0.55 -0.75 4.35 4.25 3k4xA1 LEU 118 HB2 0.03 0.15 0.02 -0.04 1.64 1.79 3k4xA1 LEU 118 HB3 0.04 0.01 0.20 -0.04 1.64 1.86 3k4xA1 LEU 118 HG 0.03 -0.16 -0.06 -0.04 1.64 1.41 3k4xA1 LEU 118 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 3k4xA1 LEU 118 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.72 3k4xA1 MET 119 H 0.05 0.63 0.35 -0.55 8.47 8.96 3k4xA1 MET 119 HA 0.04 0.19 0.87 -0.75 4.52 4.87 3k4xA1 MET 119 HB2 0.05 -0.08 -0.21 -0.04 2.15 1.87 3k4xA1 MET 119 HB3 0.04 -0.05 -0.03 -0.04 2.03 1.95 3k4xA1 MET 119 HG2 0.03 0.08 -0.06 -0.04 2.63 2.64 3k4xA1 MET 119 HG3 0.04 0.09 -0.34 -0.04 2.56 2.31 3k4xA1 MET 119 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 3k4xA1 ASP 120 H 0.03 0.18 0.10 -0.55 8.40 8.16 3k4xA1 ASP 120 HA 0.04 0.17 0.88 -0.75 4.63 4.96 3k4xA1 ASP 120 HB2 0.03 0.04 0.05 -0.04 2.71 2.79 3k4xA1 ASP 120 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 3k4xA1 ILE 121 H 0.05 0.25 0.11 -0.55 8.25 8.11 3k4xA1 ILE 121 HA 0.04 0.21 0.92 -0.75 4.18 4.59 3k4xA1 ILE 121 HB 0.07 -0.03 -0.15 -0.04 1.89 1.74 3k4xA1 ILE 121 HG12 0.05 0.08 -0.32 -0.04 1.49 1.26 3k4xA1 ILE 121 HG13 0.06 -0.04 -0.49 -0.04 1.21 0.70 3k4xA1 ILE 121 HG23 0.05 0.03 -0.20 -0.04 0.93 0.77 3k4xA1 ILE 121 HD13 0.08 0.02 -0.30 -0.04 0.88 0.64 3k4xA1 ASP 122 H 0.04 0.18 0.07 -0.55 8.40 8.14 3k4xA1 ASP 122 HA 0.04 0.12 0.65 -0.75 4.63 4.68 3k4xA1 ASP 122 HB2 0.03 0.00 0.20 -0.04 2.71 2.90 3k4xA1 ASP 122 HB3 0.03 0.02 0.03 -0.04 2.70 2.73 3k4xA1 ALA 123 H 0.04 0.29 0.12 -0.55 8.40 8.30 3k4xA1 ALA 123 HA 0.05 0.19 0.96 -0.75 4.34 4.79 3k4xA1 ALA 123 HB3 0.07 0.00 -0.05 -0.04 1.41 1.39 3k4xA1 ASP 124 H 0.04 0.26 0.02 -0.55 8.40 8.17 3k4xA1 ASP 124 HA 0.06 0.18 0.83 -0.75 4.63 4.94 3k4xA1 ASP 124 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 3k4xA1 ASP 124 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 3k4xA1 PHE 125 H 0.19 0.19 -0.09 -0.55 8.34 8.08 3k4xA1 PHE 125 HA -0.02 0.05 0.35 -0.75 4.62 4.24 3k4xA1 PHE 125 HB2 -0.02 0.01 -0.01 -0.04 3.15 3.10 3k4xA1 PHE 125 HB3 -0.01 -0.00 0.08 -0.04 3.06 3.09 3k4xA1 PHE 125 HD2 -0.03 -0.05 -0.23 -0.04 7.28 6.93 3k4xA1 PHE 125 HE2 -0.02 0.02 -0.18 -0.04 7.38 7.16 3k4xA1 PHE 125 HZ 0.02 -0.01 -0.16 -0.04 7.32 7.12 3k4xA1 LEU 126 H -0.35 0.19 0.18 -0.55 8.37 7.85 3k4xA1 LEU 126 HA -0.16 0.08 0.61 -0.75 4.35 4.13 3k4xA1 LEU 126 HB2 -0.26 -0.00 0.19 -0.04 1.64 1.52 3k4xA1 LEU 126 HB3 -0.24 -0.01 0.00 -0.04 1.64 1.35 3k4xA1 LEU 126 HG -0.11 -0.01 -0.03 -0.04 1.64 1.45 3k4xA1 LEU 126 HD13 -0.07 0.07 -0.12 -0.04 0.93 0.77 3k4xA1 LEU 126 HD23 -0.11 -0.00 0.00 -0.04 0.89 0.74 3k4xA1 LYS 127 H -0.07 0.25 0.04 -0.55 8.42 8.09 3k4xA1 LYS 127 HA -0.18 0.11 0.57 -0.75 4.32 4.06 3k4xA1 LYS 127 HB2 0.55 0.02 -0.03 -0.04 1.87 2.38 3k4xA1 LYS 127 HB3 0.13 -0.00 0.16 -0.04 1.79 2.04 3k4xA1 LYS 127 HG2 0.16 -0.02 -0.04 -0.04 1.46 1.53 3k4xA1 LYS 127 HG3 0.12 -0.02 -0.17 -0.04 1.46 1.35 3k4xA1 LYS 127 HD2 0.64 0.01 -0.11 -0.04 1.69 2.19 3k4xA1 LYS 127 HD3 0.22 -0.02 -0.12 -0.04 1.68 1.72 3k4xA1 LYS 127 HE2 0.16 -0.05 -0.26 -0.04 2.99 2.80 3k4xA1 LYS 127 HE3 0.12 0.05 -0.10 -0.04 2.99 3.02 3k4xA1 ILE 128 H -0.19 0.37 0.00 -0.55 8.25 7.88 3k4xA1 ILE 128 HA -0.05 0.12 0.82 -0.75 4.18 4.32 3k4xA1 ILE 128 HB -0.20 -0.01 -0.07 -0.04 1.89 1.57 3k4xA1 ILE 128 HG12 -0.09 -0.02 -0.15 -0.04 1.49 1.19 3k4xA1 ILE 128 HG13 -0.06 0.25 -0.24 -0.04 1.21 1.11 3k4xA1 ILE 128 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 3k4xA1 ILE 128 HD13 -0.14 -0.08 -0.64 -0.04 0.88 -0.02 3k4xA1 GLU 129 H 0.00 0.19 0.08 -0.55 8.60 8.33 3k4xA1 GLU 129 HA 0.09 0.19 0.62 -0.75 4.29 4.43 3k4xA1 GLU 129 HB2 0.06 0.01 -0.06 -0.04 2.09 2.06 3k4xA1 GLU 129 HB3 0.14 -0.02 0.09 -0.04 1.99 2.16 3k4xA1 GLU 129 HG2 0.28 0.09 -0.11 -0.04 2.34 2.56 3k4xA1 GLU 129 HG3 0.11 -0.09 -0.40 -0.04 2.34 1.93 3k4xA1 GLU 130 H 0.11 0.17 0.07 -0.55 8.60 8.40 3k4xA1 GLU 130 HA -0.07 0.24 0.94 -0.75 4.29 4.65 3k4xA1 GLU 130 HB2 -0.49 0.05 -0.08 -0.04 2.09 1.52 3k4xA1 GLU 130 HB3 -0.28 -0.15 0.08 -0.04 1.99 1.60 3k4xA1 GLU 130 HG2 -0.09 0.07 -0.17 -0.04 2.34 2.11 3k4xA1 GLU 130 HG3 -0.04 -0.01 -0.30 -0.04 2.34 1.94 3k4xA1 LEU 131 H -0.13 0.10 0.14 -0.55 8.37 7.93 3k4xA1 LEU 131 HA -0.03 0.21 0.73 -0.75 4.35 4.50 3k4xA1 LEU 131 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 3k4xA1 LEU 131 HB3 -0.04 0.01 0.00 -0.04 1.64 1.57 3k4xA1 LEU 131 HG -0.06 0.03 -0.24 -0.04 1.64 1.33 3k4xA1 LEU 131 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 3k4xA1 LEU 131 HD23 -0.08 -0.05 0.09 -0.04 0.89 0.81 3k4xA1 GLN 132 H -0.22 0.05 0.02 -0.55 8.47 7.77 3k4xA1 GLN 132 HA -0.07 0.23 0.96 -0.75 4.36 4.73 3k4xA1 GLN 132 HB2 -0.06 0.05 -0.12 -0.04 2.15 1.97 3k4xA1 GLN 132 HB3 -0.11 -0.05 0.07 -0.04 2.02 1.89 3k4xA1 GLN 132 HG2 -0.05 -0.00 -0.10 -0.04 2.40 2.20 3k4xA1 GLN 132 HG3 -0.07 -0.07 -0.42 -0.04 2.39 1.79 3k4xA1 GLN 132 HE21 -0.01 0.04 -0.12 -0.04 6.97 6.84 3k4xA1 GLN 132 HE22 -0.01 -0.08 -0.27 -0.04 7.69 7.28 3k4xA1 TYR 133 H 0.06 0.28 0.06 -0.55 8.29 8.13 3k4xA1 TYR 133 HA -0.02 0.10 0.81 -0.75 4.56 4.70 3k4xA1 TYR 133 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 3k4xA1 TYR 133 HB3 -0.05 0.19 0.00 -0.04 2.98 3.08 3k4xA1 TYR 133 HD2 -0.03 -0.02 -0.33 -0.04 7.15 6.72 3k4xA1 TYR 133 HE2 0.01 0.15 -0.13 -0.04 6.85 6.83 3k4xA1 ASP 134 H 0.09 0.07 0.31 -0.55 8.40 8.32 3k4xA1 ASP 134 HA 0.02 -0.00 0.36 -0.75 4.63 4.25 3k4xA1 ASP 134 HB2 0.04 -0.01 0.07 -0.04 2.71 2.78 3k4xA1 ASP 134 HB3 0.02 0.23 0.04 -0.04 2.70 2.95 3k4xA1 SER 135 H 0.06 0.45 -0.13 -0.55 8.46 8.29 3k4xA1 SER 135 HA -0.01 0.11 0.82 -0.75 4.49 4.65 3k4xA1 SER 135 HB2 -0.01 0.20 -0.17 -0.04 3.95 3.92 3k4xA1 SER 135 HB3 -0.03 -0.11 -0.05 -0.04 3.93 3.70 3k4xA1 THR 136 H -0.05 0.66 0.36 -0.55 8.28 8.70 3k4xA1 THR 136 HA -0.16 0.25 1.15 -0.75 4.39 4.88 3k4xA1 THR 136 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 3k4xA1 THR 136 HG23 -0.13 0.00 -0.09 -0.04 1.22 0.96 3k4xA1 LEU 137 H -0.18 0.82 0.45 -0.55 8.37 8.91 3k4xA1 LEU 137 HA -0.10 0.15 0.80 -0.75 4.35 4.45 3k4xA1 LEU 137 HB2 -0.08 0.14 0.12 -0.04 1.64 1.77 3k4xA1 LEU 137 HB3 -0.09 -0.06 -0.10 -0.04 1.64 1.35 3k4xA1 LEU 137 HG -0.16 -0.02 -0.08 -0.04 1.64 1.34 3k4xA1 LEU 137 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.69 3k4xA1 LEU 137 HD23 -0.14 0.02 -0.13 -0.04 0.89 0.60 3k4xA1 SER 138 H -0.10 0.48 0.31 -0.55 8.46 8.60 3k4xA1 SER 138 HA -0.17 0.35 1.00 -0.75 4.49 4.92 3k4xA1 SER 138 HB2 -0.11 0.01 -0.05 -0.04 3.95 3.76 3k4xA1 SER 138 HB3 -0.13 -0.02 -0.07 -0.04 3.93 3.66 3k4xA1 LEU 139 H -0.13 0.49 0.27 -0.55 8.37 8.45 3k4xA1 LEU 139 HA -0.04 0.32 0.88 -0.75 4.35 4.75 3k4xA1 LEU 139 HB2 0.06 0.04 0.08 -0.04 1.64 1.77 3k4xA1 LEU 139 HB3 0.02 -0.02 -0.14 -0.04 1.64 1.46 3k4xA1 LEU 139 HG 0.02 0.03 -0.35 -0.04 1.64 1.31 3k4xA1 LEU 139 HD13 0.21 -0.02 -0.16 -0.04 0.93 0.92 3k4xA1 LEU 139 HD23 -0.20 0.02 -0.08 -0.04 0.89 0.59 3k4xA1 PRO 140 HA 0.03 0.23 0.75 -0.51 4.44 4.94 3k4xA1 PRO 140 HB2 0.07 -0.37 0.25 -0.04 2.28 2.19 3k4xA1 PRO 140 HB3 0.05 0.18 0.29 -0.04 2.02 2.50 3k4xA1 PRO 140 HG2 0.08 0.01 0.19 -0.04 2.03 2.27 3k4xA1 PRO 140 HG3 0.03 0.18 0.18 -0.04 2.03 2.38 3k4xA1 PRO 140 HD2 0.06 0.01 0.19 -0.04 3.68 3.89 3k4xA1 PRO 140 HD3 -0.01 0.41 0.07 -0.04 3.65 4.07 3k4xA1 SER 141 H 0.09 0.44 0.20 -0.55 8.46 8.64 3k4xA1 SER 141 HA 0.22 0.01 0.28 -0.75 4.49 4.24 3k4xA1 SER 141 HB2 0.38 -0.04 -0.01 -0.04 3.95 4.25 3k4xA1 SER 141 HB3 0.28 0.06 -0.35 -0.04 3.93 3.88 3k4xA1 SER 142 H 0.08 0.11 -0.52 -0.55 8.46 7.59 3k4xA1 SER 142 HA 0.05 0.13 0.47 -0.75 4.49 4.38 3k4xA1 SER 142 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 3k4xA1 SER 142 HB3 0.04 0.08 0.08 -0.04 3.93 4.09 3k4xA1 GLU 143 H 0.07 0.16 0.00 -0.55 8.60 8.29 3k4xA1 GLU 143 HA 0.03 0.02 0.36 -0.75 4.29 3.95 3k4xA1 GLU 143 HB2 0.08 -0.01 0.14 -0.04 2.09 2.26 3k4xA1 GLU 143 HB3 0.10 0.11 0.07 -0.04 1.99 2.23 3k4xA1 GLU 143 HG2 0.09 0.00 -0.13 -0.04 2.34 2.26 3k4xA1 GLU 143 HG3 0.06 -0.04 0.05 -0.04 2.34 2.37 3k4xA1 PHE 144 H 0.19 0.41 -0.48 -0.55 8.34 7.90 3k4xA1 PHE 144 HA -0.16 0.01 0.31 -0.75 4.62 4.04 3k4xA1 PHE 144 HB2 -0.02 0.00 -0.10 -0.04 3.15 3.00 3k4xA1 PHE 144 HB3 0.00 0.08 0.01 -0.04 3.06 3.11 3k4xA1 PHE 144 HD2 -0.09 0.02 -0.12 -0.04 7.28 7.05 3k4xA1 PHE 144 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 3k4xA1 PHE 144 HZ 0.05 -0.03 -0.13 -0.04 7.32 7.17 3k4xA1 SER 145 H 0.07 0.66 -0.05 -0.55 8.46 8.60 3k4xA1 SER 145 HA -0.29 -0.03 0.36 -0.75 4.49 3.78 3k4xA1 SER 145 HB2 0.01 0.12 0.21 -0.04 3.95 4.25 3k4xA1 SER 145 HB3 -0.03 0.07 0.16 -0.04 3.93 4.09 3k4xA1 LYS 146 H -0.08 0.39 -0.51 -0.55 8.42 7.67 3k4xA1 LYS 146 HA -0.10 0.06 0.37 -0.75 4.32 3.90 3k4xA1 LYS 146 HB2 -0.04 0.07 0.04 -0.04 1.87 1.89 3k4xA1 LYS 146 HB3 -0.05 0.05 0.11 -0.04 1.79 1.86 3k4xA1 LYS 146 HG2 -0.06 -0.04 -0.19 -0.04 1.46 1.13 3k4xA1 LYS 146 HG3 -0.07 0.02 -0.04 -0.04 1.46 1.34 3k4xA1 LYS 146 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.56 3k4xA1 LYS 146 HD3 -0.03 -0.07 -0.06 -0.04 1.68 1.49 3k4xA1 LYS 146 HE2 -0.05 0.05 -0.00 -0.04 2.99 2.94 3k4xA1 LYS 146 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 3k4xA1 ILE 147 H -0.13 0.59 0.04 -0.55 8.25 8.20 3k4xA1 ILE 147 HA -0.10 -0.02 0.32 -0.75 4.18 3.61 3k4xA1 ILE 147 HB -0.40 0.10 0.14 -0.04 1.89 1.69 3k4xA1 ILE 147 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.38 3k4xA1 ILE 147 HG13 -0.06 0.35 0.15 -0.04 1.21 1.61 3k4xA1 ILE 147 HG23 -0.50 -0.02 -0.15 -0.04 0.93 0.22 3k4xA1 ILE 147 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.76 3k4xA1 VAL 148 H -0.42 0.58 -0.42 -0.55 8.24 7.43 3k4xA1 VAL 148 HA -0.25 -0.03 0.35 -0.75 4.13 3.44 3k4xA1 VAL 148 HB -0.45 0.16 0.00 -0.04 2.12 1.79 3k4xA1 VAL 148 HG13 -0.23 -0.02 -0.35 -0.04 0.97 0.33 3k4xA1 VAL 148 HG23 -0.87 0.02 -0.11 -0.04 0.95 -0.06 3k4xA1 ARG 149 H -0.20 0.61 -0.01 -0.55 8.46 8.31 3k4xA1 ARG 149 HA -0.11 -0.03 0.32 -0.75 4.34 3.77 3k4xA1 ARG 149 HB2 -0.11 0.10 0.19 -0.04 1.90 2.04 3k4xA1 ARG 149 HB3 -0.09 -0.05 -0.02 -0.04 1.80 1.60 3k4xA1 ARG 149 HG2 -0.10 -0.07 0.03 -0.04 1.67 1.49 3k4xA1 ARG 149 HG3 -0.14 0.15 0.09 -0.04 1.67 1.74 3k4xA1 ARG 149 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.04 3k4xA1 ARG 149 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 3k4xA1 ASP 150 H -0.10 0.45 -0.60 -0.55 8.40 7.60 3k4xA1 ASP 150 HA -0.06 0.10 0.38 -0.75 4.63 4.30 3k4xA1 ASP 150 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 3k4xA1 ASP 150 HB3 -0.00 -0.03 -0.08 -0.04 2.70 2.55 3k4xA1 LEU 151 H -0.03 0.57 0.05 -0.55 8.37 8.41 3k4xA1 LEU 151 HA 0.08 0.02 0.36 -0.75 4.35 4.05 3k4xA1 LEU 151 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 3k4xA1 LEU 151 HB3 0.05 -0.09 0.05 -0.04 1.64 1.61 3k4xA1 LEU 151 HG 0.00 0.37 0.11 -0.04 1.64 2.08 3k4xA1 LEU 151 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 3k4xA1 LEU 151 HD23 0.11 -0.02 -0.17 -0.04 0.89 0.78 3k4xA1 SER 152 H -0.04 0.35 -0.82 -0.55 8.46 7.40 3k4xA1 SER 152 HA -0.02 0.08 0.57 -0.75 4.49 4.36 3k4xA1 SER 152 HB2 -0.07 0.19 -0.05 -0.04 3.95 3.99 3k4xA1 SER 152 HB3 -0.06 -0.09 0.02 -0.04 3.93 3.76 3k4xA1 GLN 153 H -0.02 0.50 -0.30 -0.55 8.47 8.10 3k4xA1 GLN 153 HA -0.02 0.10 0.61 -0.75 4.36 4.28 3k4xA1 GLN 153 HB2 -0.03 0.10 0.01 -0.04 2.15 2.19 3k4xA1 GLN 153 HB3 -0.03 -0.10 0.05 -0.04 2.02 1.90 3k4xA1 GLN 153 HG2 -0.04 -0.08 -0.02 -0.04 2.40 2.22 3k4xA1 GLN 153 HG3 -0.05 0.20 0.10 -0.04 2.39 2.60 3k4xA1 GLN 153 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.81 3k4xA1 GLN 153 HE22 -0.06 0.07 -0.01 -0.04 7.69 7.64 3k4xA1 LEU 154 H 0.02 0.16 -0.38 -0.55 8.37 7.62 3k4xA1 LEU 154 HA 0.02 0.10 0.67 -0.75 4.35 4.38 3k4xA1 LEU 154 HB2 0.06 0.06 -0.02 -0.04 1.64 1.71 3k4xA1 LEU 154 HB3 0.06 0.01 -0.17 -0.04 1.64 1.51 3k4xA1 LEU 154 HG 0.06 0.05 -0.21 -0.04 1.64 1.51 3k4xA1 LEU 154 HD13 0.25 -0.03 -0.29 -0.04 0.93 0.82 3k4xA1 LEU 154 HD23 0.05 0.00 -0.27 -0.04 0.89 0.63 3k4xA1 SER 155 H 0.02 0.41 -0.00 -0.55 8.46 8.34 3k4xA1 SER 155 HA 0.01 0.13 0.80 -0.75 4.49 4.68 3k4xA1 SER 155 HB2 0.03 0.04 -0.52 -0.04 3.95 3.46 3k4xA1 SER 155 HB3 0.03 0.07 -0.01 -0.04 3.93 3.98 3k4xA1 ASP 156 H 0.01 0.19 0.19 -0.55 8.40 8.25 3k4xA1 ASP 156 HA -0.02 0.23 0.83 -0.75 4.63 4.92 3k4xA1 ASP 156 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 3k4xA1 ASP 156 HB3 -0.02 -0.07 0.22 -0.04 2.70 2.78 3k4xA1 SER 157 H 0.02 0.17 -0.14 -0.55 8.46 7.97 3k4xA1 SER 157 HA 0.06 0.04 0.92 -0.75 4.49 4.75 3k4xA1 SER 157 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 3k4xA1 SER 157 HB3 0.05 0.07 -0.07 -0.04 3.93 3.94 3k4xA1 ILE 158 H 0.11 0.35 0.20 -0.55 8.25 8.36 3k4xA1 ILE 158 HA 0.10 0.29 0.98 -0.75 4.18 4.80 3k4xA1 ILE 158 HB 0.16 -0.04 0.01 -0.04 1.89 1.98 3k4xA1 ILE 158 HG12 0.05 0.08 -0.15 -0.04 1.49 1.43 3k4xA1 ILE 158 HG13 0.04 -0.11 -0.17 -0.04 1.21 0.93 3k4xA1 ILE 158 HG23 0.20 0.01 -0.10 -0.04 0.93 1.00 3k4xA1 ILE 158 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.70 3k4xA1 ASN 159 H 0.15 0.56 0.41 -0.55 8.53 9.10 3k4xA1 ASN 159 HA 0.14 0.15 1.14 -0.75 4.76 5.43 3k4xA1 ASN 159 HB2 0.05 -0.02 -0.12 -0.04 2.88 2.74 3k4xA1 ASN 159 HB3 0.06 -0.02 0.11 -0.04 2.79 2.90 3k4xA1 ASN 159 HD21 -0.01 0.08 -0.34 -0.04 7.03 6.72 3k4xA1 ASN 159 HD22 -0.01 -0.11 -0.29 -0.04 7.74 7.29 3k4xA1 ILE 160 H 0.21 0.56 0.25 -0.55 8.25 8.72 3k4xA1 ILE 160 HA -0.00 0.21 0.96 -0.75 4.18 4.60 3k4xA1 ILE 160 HB 0.28 -0.05 0.06 -0.04 1.89 2.14 3k4xA1 ILE 160 HG12 0.59 0.03 -0.17 -0.04 1.49 1.90 3k4xA1 ILE 160 HG13 0.52 -0.04 -0.17 -0.04 1.21 1.49 3k4xA1 ILE 160 HG23 -0.14 -0.01 -0.22 -0.04 0.93 0.51 3k4xA1 ILE 160 HD13 0.36 -0.01 -0.14 -0.04 0.88 1.06 3k4xA1 MET 161 H -0.14 0.59 0.28 -0.55 8.47 8.65 3k4xA1 MET 161 HA -0.03 0.38 1.15 -0.75 4.52 5.26 3k4xA1 MET 161 HB2 -0.02 -0.01 -0.11 -0.04 2.15 1.97 3k4xA1 MET 161 HB3 -0.05 -0.01 0.16 -0.04 2.03 2.09 3k4xA1 MET 161 HG2 -0.03 -0.04 -0.26 -0.04 2.63 2.25 3k4xA1 MET 161 HG3 -0.02 0.05 -0.00 -0.04 2.56 2.54 3k4xA1 MET 161 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.97 3k4xA1 ILE 162 H -0.04 0.48 0.32 -0.55 8.25 8.46 3k4xA1 ILE 162 HA -0.08 0.33 1.15 -0.75 4.18 4.82 3k4xA1 ILE 162 HB -0.04 -0.14 0.15 -0.04 1.89 1.82 3k4xA1 ILE 162 HG12 -0.07 -0.04 -0.26 -0.04 1.49 1.07 3k4xA1 ILE 162 HG13 -0.06 -0.04 -0.13 -0.04 1.21 0.94 3k4xA1 ILE 162 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 3k4xA1 ILE 162 HD13 -0.13 0.03 -0.11 -0.04 0.88 0.62 3k4xA1 THR 163 H -0.04 0.63 0.30 -0.55 8.28 8.62 3k4xA1 THR 163 HA -0.02 0.11 0.68 -0.75 4.39 4.40 3k4xA1 THR 163 HB -0.02 -0.04 0.10 -0.04 4.32 4.31 3k4xA1 THR 163 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 3k4xA1 LYS 164 H -0.01 0.13 0.09 -0.55 8.42 8.07 3k4xA1 LYS 164 HA -0.02 -0.03 0.40 -0.75 4.32 3.93 3k4xA1 LYS 164 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 3k4xA1 LYS 164 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 3k4xA1 LYS 164 HG2 -0.01 -0.06 0.15 -0.04 1.46 1.50 3k4xA1 LYS 164 HG3 -0.01 0.04 0.09 -0.04 1.46 1.54 3k4xA1 LYS 164 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 3k4xA1 LYS 164 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 3k4xA1 LYS 164 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 3k4xA1 LYS 164 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 3k4xA1 GLU 165 H -0.01 0.08 0.25 -0.55 8.60 8.37 3k4xA1 GLU 165 HA -0.00 -0.01 0.42 -0.75 4.29 3.94 3k4xA1 GLU 165 HB2 0.00 0.22 0.08 -0.04 2.09 2.35 3k4xA1 GLU 165 HB3 0.01 -0.00 0.27 -0.04 1.99 2.23 3k4xA1 GLU 165 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 3k4xA1 GLU 165 HG3 -0.00 -0.10 -0.16 -0.04 2.34 2.04 3k4xA1 THR 166 H -0.02 0.31 -0.00 -0.55 8.28 8.01 3k4xA1 THR 166 HA -0.01 0.17 0.68 -0.75 4.39 4.48 3k4xA1 THR 166 HB -0.02 -0.13 -0.23 -0.04 4.32 3.90 3k4xA1 THR 166 HG23 -0.03 -0.02 -0.23 -0.04 1.22 0.90 3k4xA1 ILE 167 H -0.03 0.74 0.32 -0.55 8.25 8.73 3k4xA1 ILE 167 HA -0.15 0.18 1.06 -0.75 4.18 4.52 3k4xA1 ILE 167 HB -0.04 -0.02 0.12 -0.04 1.89 1.91 3k4xA1 ILE 167 HG12 -0.09 0.02 -0.15 -0.04 1.49 1.23 3k4xA1 ILE 167 HG13 -0.04 -0.09 -0.43 -0.04 1.21 0.60 3k4xA1 ILE 167 HG23 -0.37 -0.01 -0.17 -0.04 0.93 0.33 3k4xA1 ILE 167 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 3k4xA1 LYS 168 H -0.23 0.59 0.27 -0.55 8.42 8.49 3k4xA1 LYS 168 HA -0.09 0.36 1.08 -0.75 4.32 4.92 3k4xA1 LYS 168 HB2 -0.06 -0.04 -0.11 -0.04 1.87 1.62 3k4xA1 LYS 168 HB3 -0.08 0.01 0.18 -0.04 1.79 1.86 3k4xA1 LYS 168 HG2 -0.02 0.01 -0.34 -0.04 1.46 1.07 3k4xA1 LYS 168 HG3 -0.02 0.01 -0.19 -0.04 1.46 1.22 3k4xA1 LYS 168 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.50 3k4xA1 LYS 168 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 3k4xA1 LYS 168 HE2 -0.01 0.01 -0.14 -0.04 2.99 2.80 3k4xA1 LYS 168 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 3k4xA1 PHE 169 H 0.08 0.60 0.39 -0.55 8.34 8.86 3k4xA1 PHE 169 HA 0.07 0.27 1.03 -0.75 4.62 5.23 3k4xA1 PHE 169 HB2 0.03 -0.05 0.20 -0.04 3.15 3.29 3k4xA1 PHE 169 HB3 0.06 0.00 0.01 -0.04 3.06 3.09 3k4xA1 PHE 169 HD2 0.11 0.05 -0.04 -0.04 7.28 7.36 3k4xA1 PHE 169 HE2 0.17 -0.01 -0.13 -0.04 7.38 7.37 3k4xA1 PHE 169 HZ 0.13 -0.01 -0.15 -0.04 7.32 7.25 3k4xA1 VAL 170 H 0.16 0.55 0.45 -0.55 8.24 8.85 3k4xA1 VAL 170 HA 0.06 0.31 1.26 -0.75 4.13 5.00 3k4xA1 VAL 170 HB 0.05 -0.02 0.07 -0.04 2.12 2.18 3k4xA1 VAL 170 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 3k4xA1 VAL 170 HG23 0.02 0.01 -0.29 -0.04 0.95 0.64 3k4xA1 ALA 171 H 0.04 0.60 0.44 -0.55 8.40 8.93 3k4xA1 ALA 171 HA 0.05 0.19 0.91 -0.75 4.34 4.74 3k4xA1 ALA 171 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 3k4xA1 ASP 172 H 0.04 0.27 0.20 -0.55 8.40 8.36 3k4xA1 ASP 172 HA 0.04 0.16 1.03 -0.75 4.63 5.10 3k4xA1 ASP 172 HB2 0.03 -0.04 0.08 -0.04 2.71 2.73 3k4xA1 ASP 172 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 3k4xA1 GLY 173 H 0.04 0.68 0.30 -0.55 8.43 8.90 3k4xA1 GLY 173 HA2 0.02 0.07 0.95 -0.51 4.01 4.55 3k4xA1 GLY 173 HA3 0.02 0.47 0.54 -0.51 4.01 4.53 3k4xA1 ASP 174 H 0.02 0.16 0.26 -0.55 8.40 8.30 3k4xA1 ASP 174 HA 0.02 0.13 0.54 -0.75 4.63 4.56 3k4xA1 ASP 174 HB2 0.01 -0.01 0.18 -0.04 2.71 2.84 3k4xA1 ASP 174 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 3k4xA1 ILE 175 H 0.02 0.10 0.10 -0.55 8.25 7.92 3k4xA1 ILE 175 HA 0.02 0.11 0.59 -0.75 4.18 4.15 3k4xA1 ILE 175 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 3k4xA1 ILE 175 HG12 0.02 -0.03 0.16 -0.04 1.49 1.60 3k4xA1 ILE 175 HG13 0.03 0.04 -0.16 -0.04 1.21 1.07 3k4xA1 ILE 175 HG23 0.01 -0.01 0.08 -0.04 0.93 0.97 3k4xA1 ILE 175 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 3k4xA1 GLY 176 H 0.03 0.12 -0.21 -0.55 8.43 7.83 3k4xA1 GLY 176 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 3k4xA1 GLY 176 HA3 0.06 0.23 0.78 -0.51 4.01 4.56 3k4xA1 SER 177 H 0.08 0.54 0.46 -0.55 8.46 8.99 3k4xA1 SER 177 HA 0.07 0.18 1.00 -0.75 4.49 4.98 3k4xA1 SER 177 HB2 0.04 0.14 0.29 -0.04 3.95 4.37 3k4xA1 SER 177 HB3 0.04 -0.06 0.07 -0.04 3.93 3.94 3k4xA1 GLY 178 H 0.05 0.58 0.44 -0.55 8.43 8.96 3k4xA1 GLY 178 HA2 -0.13 0.21 0.98 -0.51 4.01 4.56 3k4xA1 GLY 178 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 3k4xA1 SER 179 H -0.29 0.80 0.42 -0.55 8.46 8.84 3k4xA1 SER 179 HA -0.02 0.39 1.15 -0.75 4.49 5.26 3k4xA1 SER 179 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 3k4xA1 SER 179 HB3 -0.02 -0.05 -0.08 -0.04 3.93 3.73 3k4xA1 VAL 180 H 0.08 0.57 0.36 -0.55 8.24 8.70 3k4xA1 VAL 180 HA -0.00 0.18 1.20 -0.75 4.13 4.75 3k4xA1 VAL 180 HB 0.23 -0.09 0.23 -0.04 2.12 2.45 3k4xA1 VAL 180 HG13 0.11 0.04 -0.03 -0.04 0.97 1.04 3k4xA1 VAL 180 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 3k4xA1 ILE 181 H 0.03 0.32 0.17 -0.55 8.25 8.22 3k4xA1 ILE 181 HA 0.02 0.27 1.08 -0.75 4.18 4.79 3k4xA1 ILE 181 HB 0.02 0.02 0.09 -0.04 1.89 1.97 3k4xA1 ILE 181 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 3k4xA1 ILE 181 HG13 0.00 0.01 -0.06 -0.04 1.21 1.12 3k4xA1 ILE 181 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3k4xA1 ILE 181 HD13 -0.01 -0.00 -0.28 -0.04 0.88 0.55 3k4xA1 ILE 182 H 0.04 0.71 0.41 -0.55 8.25 8.86 3k4xA1 ILE 182 HA 0.07 0.23 0.95 -0.75 4.18 4.69 3k4xA1 ILE 182 HB 0.13 -0.01 0.05 -0.04 1.89 2.02 3k4xA1 ILE 182 HG12 0.11 0.16 0.11 -0.04 1.49 1.83 3k4xA1 ILE 182 HG13 0.07 -0.05 -0.23 -0.04 1.21 0.96 3k4xA1 ILE 182 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.88 3k4xA1 ILE 182 HD13 0.22 -0.01 -0.11 -0.04 0.88 0.93 3k4xA1 LYS 183 H 0.10 0.18 0.12 -0.55 8.42 8.26 3k4xA1 LYS 183 HA 0.04 0.16 0.82 -0.75 4.32 4.59 3k4xA1 LYS 183 HB2 0.06 -0.08 0.02 -0.04 1.87 1.83 3k4xA1 LYS 183 HB3 0.05 0.09 0.04 -0.04 1.79 1.93 3k4xA1 LYS 183 HG2 0.02 0.12 -0.09 -0.04 1.46 1.47 3k4xA1 LYS 183 HG3 0.03 -0.02 -0.25 -0.04 1.46 1.18 3k4xA1 LYS 183 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3k4xA1 LYS 183 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 3k4xA1 LYS 183 HE2 0.03 -0.05 0.06 -0.04 2.99 2.99 3k4xA1 LYS 183 HE3 0.01 0.36 0.16 -0.04 2.99 3.48 3k4xA1 PRO 184 HA 0.03 0.13 0.45 -0.51 4.44 4.54 3k4xA1 PRO 184 HB2 0.02 -0.01 0.14 -0.04 2.28 2.39 3k4xA1 PRO 184 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3k4xA1 PRO 184 HG2 0.00 -0.05 0.15 -0.04 2.03 2.09 3k4xA1 PRO 184 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.01 3k4xA1 PRO 184 HD2 0.03 0.18 0.15 -0.04 3.68 4.00 3k4xA1 PRO 184 HD3 0.02 0.14 -0.06 -0.04 3.65 3.71 3k4xA1 PHE 185 H -0.08 0.24 0.44 -0.55 8.34 8.40 3k4xA1 PHE 185 HA 0.01 0.13 0.68 -0.75 4.62 4.68 3k4xA1 PHE 185 HB2 0.02 -0.02 0.10 -0.04 3.15 3.20 3k4xA1 PHE 185 HB3 0.01 0.13 -0.17 -0.04 3.06 2.99 3k4xA1 PHE 185 HD2 0.02 0.11 -0.16 -0.04 7.28 7.21 3k4xA1 PHE 185 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 3k4xA1 PHE 185 HZ 0.04 0.08 -0.12 -0.04 7.32 7.28 3k4xA1 VAL 186 H 0.15 0.24 0.13 -0.55 8.24 8.20 3k4xA1 VAL 186 HA -0.22 0.15 1.01 -0.75 4.13 4.32 3k4xA1 VAL 186 HB 0.02 -0.00 0.12 -0.04 2.12 2.21 3k4xA1 VAL 186 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 3k4xA1 VAL 186 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.72 3k4xA1 ASP 187 H -0.08 0.20 0.06 -0.55 8.40 8.03 3k4xA1 ASP 187 HA 0.19 0.13 0.78 -0.75 4.63 4.98 3k4xA1 ASP 187 HB2 0.56 0.06 -0.06 -0.04 2.71 3.23 3k4xA1 ASP 187 HB3 0.18 0.16 -0.11 -0.04 2.70 2.89 3k4xA1 MET 188 H 0.04 0.21 0.14 -0.55 8.47 8.31 3k4xA1 MET 188 HA -0.01 0.12 0.34 -0.75 4.52 4.21 3k4xA1 MET 188 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 3k4xA1 MET 188 HB3 -0.02 0.05 0.01 -0.04 2.03 2.03 3k4xA1 MET 188 HG2 0.02 0.03 0.05 -0.04 2.63 2.69 3k4xA1 MET 188 HG3 0.01 0.02 0.03 -0.04 2.56 2.58 3k4xA1 MET 188 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 3k4xA1 GLU 189 H -0.10 -0.00 -0.11 -0.55 8.60 7.84 3k4xA1 GLU 189 HA -0.18 0.15 0.49 -0.75 4.29 4.00 3k4xA1 GLU 189 HB2 -1.00 -0.03 0.02 -0.04 2.09 1.03 3k4xA1 GLU 189 HB3 -0.51 0.05 0.04 -0.04 1.99 1.53 3k4xA1 GLU 189 HG2 -0.11 0.05 0.02 -0.04 2.34 2.26 3k4xA1 GLU 189 HG3 -0.11 0.03 -0.01 -0.04 2.34 2.21 3k4xA1 HIS 190 H -0.11 -0.03 -0.34 -0.55 8.41 7.39 3k4xA1 HIS 190 HA 0.03 0.27 0.88 -0.75 4.63 5.05 3k4xA1 HIS 190 HB2 0.07 -0.05 0.17 -0.04 3.26 3.41 3k4xA1 HIS 190 HB3 0.04 0.06 0.05 -0.04 3.20 3.31 3k4xA1 HIS 190 HD2 0.03 0.09 -0.12 -0.04 6.97 6.92 3k4xA1 HIS 190 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 3k4xA1 PRO 191 HA -0.01 0.06 0.45 -0.51 4.44 4.43 3k4xA1 PRO 191 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 3k4xA1 PRO 191 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 3k4xA1 PRO 191 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 3k4xA1 PRO 191 HG3 -0.01 0.15 0.02 -0.04 2.03 2.15 3k4xA1 PRO 191 HD2 0.03 0.07 0.08 -0.04 3.68 3.82 3k4xA1 PRO 191 HD3 -0.02 0.25 -0.68 -0.04 3.65 3.17 3k4xA1 GLU 192 H 0.06 0.12 -0.41 -0.55 8.60 7.83 3k4xA1 GLU 192 HA 0.01 0.10 0.35 -0.75 4.29 4.00 3k4xA1 GLU 192 HB2 0.06 0.00 0.01 -0.04 2.09 2.12 3k4xA1 GLU 192 HB3 0.04 0.02 0.13 -0.04 1.99 2.14 3k4xA1 GLU 192 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3k4xA1 GLU 192 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 3k4xA1 THR 193 H 0.05 0.23 -0.60 -0.55 8.28 7.42 3k4xA1 THR 193 HA 0.06 0.18 0.98 -0.75 4.39 4.85 3k4xA1 THR 193 HB 0.10 -0.04 -0.05 -0.04 4.32 4.28 3k4xA1 THR 193 HG23 0.28 0.14 -0.04 -0.04 1.22 1.56 3k4xA1 SER 194 H -0.10 0.29 0.04 -0.55 8.46 8.14 3k4xA1 SER 194 HA -1.27 0.04 0.52 -0.75 4.49 3.03 3k4xA1 SER 194 HB2 -0.42 0.22 0.37 -0.04 3.95 4.09 3k4xA1 SER 194 HB3 -0.27 -0.46 0.27 -0.04 3.93 3.44 3k4xA1 ILE 195 H -0.71 0.52 0.40 -0.55 8.25 7.92 3k4xA1 ILE 195 HA -0.14 0.38 1.18 -0.75 4.18 4.85 3k4xA1 ILE 195 HB -0.05 -0.14 0.24 -0.04 1.89 1.90 3k4xA1 ILE 195 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 3k4xA1 ILE 195 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.04 3k4xA1 ILE 195 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.63 3k4xA1 ILE 195 HD13 0.19 0.00 -0.05 -0.04 0.88 0.99 3k4xA1 LYS 196 H -0.10 0.54 0.32 -0.55 8.42 8.62 3k4xA1 LYS 196 HA -0.08 0.11 0.78 -0.75 4.32 4.38 3k4xA1 LYS 196 HB2 -0.08 -0.09 0.11 -0.04 1.87 1.77 3k4xA1 LYS 196 HB3 -0.07 0.01 0.03 -0.04 1.79 1.72 3k4xA1 LYS 196 HG2 -0.10 0.08 -0.04 -0.04 1.46 1.36 3k4xA1 LYS 196 HG3 -0.08 0.00 -0.04 -0.04 1.46 1.31 3k4xA1 LYS 196 HD2 -0.07 0.00 -0.05 -0.04 1.69 1.53 3k4xA1 LYS 196 HD3 -0.11 0.03 -0.27 -0.04 1.68 1.30 3k4xA1 LYS 196 HE2 -0.11 0.03 -0.11 -0.04 2.99 2.76 3k4xA1 LYS 196 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.82 3k4xA1 LEU 197 H -0.05 0.22 0.16 -0.55 8.37 8.15 3k4xA1 LEU 197 HA -0.06 0.25 0.87 -0.75 4.35 4.65 3k4xA1 LEU 197 HB2 -0.04 0.08 -0.16 -0.04 1.64 1.48 3k4xA1 LEU 197 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 3k4xA1 LEU 197 HG -0.03 -0.08 -0.31 -0.04 1.64 1.18 3k4xA1 LEU 197 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.75 3k4xA1 LEU 197 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 3k4xA1 GLU 198 H -0.05 0.85 0.32 -0.55 8.60 9.17 3k4xA1 GLU 198 HA -0.03 0.14 0.95 -0.75 4.29 4.60 3k4xA1 GLU 198 HB2 -0.02 0.02 0.01 -0.04 2.09 2.05 3k4xA1 GLU 198 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 3k4xA1 GLU 198 HG2 -0.04 -0.04 0.26 -0.04 2.34 2.48 3k4xA1 GLU 198 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 3k4xA1 MET 199 H -0.02 0.22 0.07 -0.55 8.47 8.19 3k4xA1 MET 199 HA -0.02 0.16 1.09 -0.75 4.52 4.99 3k4xA1 MET 199 HB2 -0.03 -0.01 -0.19 -0.04 2.15 1.89 3k4xA1 MET 199 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.99 3k4xA1 MET 199 HG2 -0.01 0.02 -0.51 -0.04 2.63 2.09 3k4xA1 MET 199 HG3 -0.02 0.09 -0.33 -0.04 2.56 2.26 3k4xA1 MET 199 HE3 -0.01 0.00 -0.06 -0.04 2.10 2.00 3k4xA1 ASP 200 H -0.00 0.38 0.24 -0.55 8.40 8.47 3k4xA1 ASP 200 HA -0.01 0.05 0.70 -0.75 4.63 4.62 3k4xA1 ASP 200 HB2 0.00 0.11 0.14 -0.04 2.71 2.92 3k4xA1 ASP 200 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 3k4xA1 GLN 201 H -0.00 0.58 0.20 -0.55 8.47 8.70 3k4xA1 GLN 201 HA -0.01 0.08 0.47 -0.75 4.36 4.15 3k4xA1 GLN 201 HB2 -0.00 0.12 -0.01 -0.04 2.15 2.21 3k4xA1 GLN 201 HB3 -0.00 -0.13 -0.00 -0.04 2.02 1.84 3k4xA1 GLN 201 HG2 -0.00 0.25 -0.15 -0.04 2.40 2.46 3k4xA1 GLN 201 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 3k4xA1 GLN 201 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.87 3k4xA1 GLN 201 HE22 -0.00 0.06 0.01 -0.04 7.69 7.71 3k4xA1 PRO 202 HA -0.01 0.13 0.45 -0.51 4.44 4.50 3k4xA1 PRO 202 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 3k4xA1 PRO 202 HB3 -0.01 0.18 0.19 -0.04 2.02 2.34 3k4xA1 PRO 202 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 3k4xA1 PRO 202 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.08 3k4xA1 PRO 202 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 3k4xA1 PRO 202 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 3k4xA1 VAL 203 H -0.01 0.27 0.33 -0.55 8.24 8.28 3k4xA1 VAL 203 HA 0.00 0.16 0.82 -0.75 4.13 4.35 3k4xA1 VAL 203 HB 0.03 -0.07 -0.00 -0.04 2.12 2.03 3k4xA1 VAL 203 HG13 0.02 0.04 -0.29 -0.04 0.97 0.70 3k4xA1 VAL 203 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 3k4xA1 ASP 204 H -0.01 0.14 0.06 -0.55 8.40 8.04 3k4xA1 ASP 204 HA -0.01 0.33 0.97 -0.75 4.63 5.16 3k4xA1 ASP 204 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.76 3k4xA1 ASP 204 HB3 -0.01 0.03 0.12 -0.04 2.70 2.80 3k4xA1 LEU 205 H 0.02 0.11 -0.01 -0.55 8.37 7.95 3k4xA1 LEU 205 HA -0.14 0.09 0.51 -0.75 4.35 4.05 3k4xA1 LEU 205 HB2 0.01 -0.02 0.05 -0.04 1.64 1.63 3k4xA1 LEU 205 HB3 -0.47 0.04 0.09 -0.04 1.64 1.27 3k4xA1 LEU 205 HG 0.05 -0.10 0.01 -0.04 1.64 1.55 3k4xA1 LEU 205 HD13 0.20 -0.00 0.03 -0.04 0.93 1.11 3k4xA1 LEU 205 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 3k4xA1 THR 206 H -0.30 0.15 0.29 -0.55 8.28 7.87 3k4xA1 THR 206 HA -0.07 0.23 1.13 -0.75 4.39 4.93 3k4xA1 THR 206 HB -0.10 0.03 0.18 -0.04 4.32 4.38 3k4xA1 THR 206 HG23 0.00 0.00 -0.21 -0.04 1.22 0.98 3k4xA1 PHE 207 H 0.17 0.88 0.33 -0.55 8.34 9.18 3k4xA1 PHE 207 HA 0.13 0.14 0.96 -0.75 4.62 5.10 3k4xA1 PHE 207 HB2 0.16 -0.00 -0.04 -0.04 3.15 3.22 3k4xA1 PHE 207 HB3 0.15 0.01 -0.06 -0.04 3.06 3.12 3k4xA1 PHE 207 HD2 0.19 0.03 -0.23 -0.04 7.28 7.23 3k4xA1 PHE 207 HE2 0.15 0.07 -0.11 -0.04 7.38 7.45 3k4xA1 PHE 207 HZ 0.08 -0.03 -0.01 -0.04 7.32 7.31 3k4xA1 GLY 208 H 0.32 0.18 0.15 -0.55 8.43 8.53 3k4xA1 GLY 208 HA2 0.09 0.19 0.66 -0.51 4.01 4.44 3k4xA1 GLY 208 HA3 0.17 -0.00 0.43 -0.51 4.01 4.09 3k4xA1 ALA 209 H 0.01 0.72 0.24 -0.55 8.40 8.82 3k4xA1 ALA 209 HA -0.00 0.04 0.33 -0.75 4.34 3.95 3k4xA1 ALA 209 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.32 3k4xA1 LYS 210 H -0.17 0.12 -0.16 -0.55 8.42 7.66 3k4xA1 LYS 210 HA -0.15 0.14 0.33 -0.75 4.32 3.89 3k4xA1 LYS 210 HB2 -0.27 0.03 0.13 -0.04 1.87 1.72 3k4xA1 LYS 210 HB3 -0.70 -0.05 0.02 -0.04 1.79 1.02 3k4xA1 LYS 210 HG2 -0.15 0.06 0.05 -0.04 1.46 1.38 3k4xA1 LYS 210 HG3 -0.20 0.00 0.02 -0.04 1.46 1.24 3k4xA1 LYS 210 HD2 -0.25 -0.07 -0.15 -0.04 1.69 1.18 3k4xA1 LYS 210 HD3 -0.15 -0.00 -0.06 -0.04 1.68 1.43 3k4xA1 LYS 210 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 3k4xA1 LYS 210 HE3 -0.07 0.05 -0.00 -0.04 2.99 2.93 3k4xA1 TYR 211 H -0.26 0.18 -0.29 -0.55 8.29 7.37 3k4xA1 TYR 211 HA -0.04 0.08 0.45 -0.75 4.56 4.29 3k4xA1 TYR 211 HB2 -0.00 0.11 0.04 -0.04 3.06 3.17 3k4xA1 TYR 211 HB3 -0.02 0.01 0.01 -0.04 2.98 2.93 3k4xA1 TYR 211 HD2 0.05 0.02 0.05 -0.04 7.15 7.23 3k4xA1 TYR 211 HE2 0.05 -0.02 0.04 -0.04 6.85 6.88 3k4xA1 LEU 212 H 0.00 0.39 -0.14 -0.55 8.37 8.08 3k4xA1 LEU 212 HA -0.27 0.01 0.40 -0.75 4.35 3.74 3k4xA1 LEU 212 HB2 -0.09 0.13 0.02 -0.04 1.64 1.66 3k4xA1 LEU 212 HB3 -0.19 -0.01 -0.07 -0.04 1.64 1.33 3k4xA1 LEU 212 HG 0.04 0.08 -0.11 -0.04 1.64 1.62 3k4xA1 LEU 212 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.83 3k4xA1 LEU 212 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 3k4xA1 LEU 213 H -0.11 0.50 -0.34 -0.55 8.37 7.87 3k4xA1 LEU 213 HA -0.15 0.03 0.34 -0.75 4.35 3.82 3k4xA1 LEU 213 HB2 -0.10 0.15 0.08 -0.04 1.64 1.73 3k4xA1 LEU 213 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.44 3k4xA1 LEU 213 HG -0.11 0.01 -0.05 -0.04 1.64 1.44 3k4xA1 LEU 213 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 3k4xA1 LEU 213 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 3k4xA1 ASP 214 H -0.10 0.22 -0.40 -0.55 8.40 7.58 3k4xA1 ASP 214 HA -0.08 0.09 0.55 -0.75 4.63 4.44 3k4xA1 ASP 214 HB2 -0.02 0.14 0.19 -0.04 2.71 2.98 3k4xA1 ASP 214 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.58 3k4xA1 ILE 215 H -0.28 0.45 -0.05 -0.55 8.25 7.82 3k4xA1 ILE 215 HA -1.35 0.04 0.30 -0.75 4.18 2.42 3k4xA1 ILE 215 HB -0.39 0.08 0.14 -0.04 1.89 1.68 3k4xA1 ILE 215 HG12 -0.58 -0.03 -0.03 -0.04 1.49 0.81 3k4xA1 ILE 215 HG13 -0.34 0.25 0.01 -0.04 1.21 1.09 3k4xA1 ILE 215 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.41 3k4xA1 ILE 215 HD13 -0.96 -0.03 -0.15 -0.04 0.88 -0.31 3k4xA1 ILE 216 H -0.20 0.56 -0.20 -0.55 8.25 7.86 3k4xA1 ILE 216 HA 0.17 -0.01 0.25 -0.75 4.18 3.84 3k4xA1 ILE 216 HB -0.11 -0.07 0.13 -0.04 1.89 1.80 3k4xA1 ILE 216 HG12 -0.18 0.12 0.03 -0.04 1.49 1.42 3k4xA1 ILE 216 HG13 -0.13 0.06 -0.23 -0.04 1.21 0.87 3k4xA1 ILE 216 HG23 -0.43 0.04 -0.07 -0.04 0.93 0.43 3k4xA1 ILE 216 HD13 -0.18 -0.03 -0.00 -0.04 0.88 0.62 3k4xA1 LYS 217 H -0.20 0.41 -0.79 -0.55 8.42 7.29 3k4xA1 LYS 217 HA -0.10 0.04 0.56 -0.75 4.32 4.06 3k4xA1 LYS 217 HB2 -0.08 0.32 0.17 -0.04 1.87 2.24 3k4xA1 LYS 217 HB3 -0.06 -0.02 0.15 -0.04 1.79 1.81 3k4xA1 LYS 217 HG2 -0.08 -0.08 -0.01 -0.04 1.46 1.25 3k4xA1 LYS 217 HG3 -0.10 0.18 0.10 -0.04 1.46 1.60 3k4xA1 LYS 217 HD2 -0.04 -0.06 0.03 -0.04 1.69 1.58 3k4xA1 LYS 217 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.58 3k4xA1 LYS 217 HE2 -0.05 -0.07 -0.03 -0.04 2.99 2.81 3k4xA1 LYS 217 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 3k4xA1 GLY 218 H -0.41 0.55 -0.18 -0.55 8.43 7.85 3k4xA1 GLY 218 HA2 -0.27 0.05 0.53 -0.51 4.01 3.82 3k4xA1 GLY 218 HA3 -1.10 0.05 0.33 -0.51 4.01 2.78 3k4xA1 SER 219 H -0.25 0.34 -0.65 -0.55 8.46 7.35 3k4xA1 SER 219 HA 0.09 0.08 0.39 -0.75 4.49 4.29 3k4xA1 SER 219 HB2 -0.02 0.06 -0.02 -0.04 3.95 3.93 3k4xA1 SER 219 HB3 0.06 -0.07 -0.01 -0.04 3.93 3.87 3k4xA1 SER 220 H -0.12 0.28 -0.55 -0.55 8.46 7.52 3k4xA1 SER 220 HA -0.02 0.03 0.34 -0.75 4.49 4.09 3k4xA1 SER 220 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.86 3k4xA1 SER 220 HB3 -0.05 -0.02 0.02 -0.04 3.93 3.84 3k4xA1 LEU 221 H -0.06 0.37 -0.37 -0.55 8.37 7.77 3k4xA1 LEU 221 HA 0.03 0.10 0.66 -0.75 4.35 4.38 3k4xA1 LEU 221 HB2 0.07 0.09 0.09 -0.04 1.64 1.85 3k4xA1 LEU 221 HB3 0.08 -0.06 -0.11 -0.04 1.64 1.50 3k4xA1 LEU 221 HG 0.03 -0.01 -0.33 -0.04 1.64 1.30 3k4xA1 LEU 221 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.90 3k4xA1 LEU 221 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.87 3k4xA1 SER 222 H 0.13 0.24 0.04 -0.55 8.46 8.32 3k4xA1 SER 222 HA 0.09 0.16 1.01 -0.75 4.49 5.00 3k4xA1 SER 222 HB2 0.16 0.32 -0.09 -0.04 3.95 4.30 3k4xA1 SER 222 HB3 0.30 0.10 0.17 -0.04 3.93 4.46 3k4xA1 ASP 223 H 0.07 0.15 0.20 -0.55 8.40 8.26 3k4xA1 ASP 223 HA 0.07 0.15 0.60 -0.75 4.63 4.70 3k4xA1 ASP 223 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 3k4xA1 ASP 223 HB3 0.04 -0.00 0.17 -0.04 2.70 2.88 3k4xA1 ARG 224 H 0.08 0.09 -0.15 -0.55 8.46 7.93 3k4xA1 ARG 224 HA 0.03 0.01 1.07 -0.75 4.34 4.69 3k4xA1 ARG 224 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 3k4xA1 ARG 224 HB3 -0.04 0.03 -0.06 -0.04 1.80 1.69 3k4xA1 ARG 224 HG2 0.00 0.15 -0.20 -0.04 1.67 1.58 3k4xA1 ARG 224 HG3 0.02 -0.12 -0.22 -0.04 1.67 1.30 3k4xA1 ARG 224 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 3k4xA1 ARG 224 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 3k4xA1 VAL 225 H -0.10 0.60 0.24 -0.55 8.24 8.43 3k4xA1 VAL 225 HA -0.42 0.22 0.95 -0.75 4.13 4.13 3k4xA1 VAL 225 HB -0.21 0.03 -0.15 -0.04 2.12 1.75 3k4xA1 VAL 225 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.61 3k4xA1 VAL 225 HG23 -0.80 0.01 -0.24 -0.04 0.95 -0.12 3k4xA1 GLY 226 H -0.35 0.71 0.38 -0.55 8.43 8.62 3k4xA1 GLY 226 HA2 -0.25 0.13 0.92 -0.51 4.01 4.30 3k4xA1 GLY 226 HA3 -0.26 -0.02 0.41 -0.51 4.01 3.63 3k4xA1 ILE 227 H -0.30 0.90 0.51 -0.55 8.25 8.81 3k4xA1 ILE 227 HA -0.60 0.38 1.11 -0.75 4.18 4.31 3k4xA1 ILE 227 HB -0.31 -0.04 0.11 -0.04 1.89 1.61 3k4xA1 ILE 227 HG12 -0.55 0.06 -0.12 -0.04 1.49 0.84 3k4xA1 ILE 227 HG13 -0.48 0.03 -0.42 -0.04 1.21 0.29 3k4xA1 ILE 227 HG23 -0.57 -0.02 -0.20 -0.04 0.93 0.10 3k4xA1 ILE 227 HD13 -0.56 -0.02 -0.14 -0.04 0.88 0.11 3k4xA1 ARG 228 H -0.63 0.60 0.33 -0.55 8.46 8.21 3k4xA1 ARG 228 HA -0.37 0.24 1.19 -0.75 4.34 4.65 3k4xA1 ARG 228 HB2 -1.11 -0.05 0.21 -0.04 1.90 0.91 3k4xA1 ARG 228 HB3 -1.36 0.01 0.05 -0.04 1.80 0.46 3k4xA1 ARG 228 HG2 -0.31 0.02 -0.03 -0.04 1.67 1.31 3k4xA1 ARG 228 HG3 -0.42 -0.05 -0.33 -0.04 1.67 0.83 3k4xA1 ARG 228 HD2 -0.41 -0.01 -0.07 -0.04 3.22 2.69 3k4xA1 ARG 228 HD3 -0.22 0.01 -0.08 -0.04 3.22 2.88 3k4xA1 LEU 229 H -0.15 0.71 0.32 -0.55 8.37 8.70 3k4xA1 LEU 229 HA -0.02 0.18 0.96 -0.75 4.35 4.72 3k4xA1 LEU 229 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.59 3k4xA1 LEU 229 HB3 0.08 -0.02 0.01 -0.04 1.64 1.66 3k4xA1 LEU 229 HG -0.18 -0.04 -0.32 -0.04 1.64 1.06 3k4xA1 LEU 229 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 3k4xA1 LEU 229 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 3k4xA1 SER 230 H 0.15 0.40 0.21 -0.55 8.46 8.68 3k4xA1 SER 230 HA 0.09 0.00 0.75 -0.75 4.49 4.58 3k4xA1 SER 230 HB2 0.25 0.08 -0.03 -0.04 3.95 4.20 3k4xA1 SER 230 HB3 0.18 0.16 0.04 -0.04 3.93 4.27 3k4xA1 SER 231 H 0.03 0.19 0.19 -0.55 8.46 8.33 3k4xA1 SER 231 HA 0.02 0.14 0.58 -0.75 4.49 4.48 3k4xA1 SER 231 HB2 0.00 0.05 0.16 -0.04 3.95 4.13 3k4xA1 SER 231 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 3k4xA1 GLU 232 H 0.03 -0.13 -0.30 -0.55 8.60 7.66 3k4xA1 GLU 232 HA 0.01 0.26 0.91 -0.75 4.29 4.71 3k4xA1 GLU 232 HB2 -0.01 -0.03 -0.00 -0.04 2.09 2.00 3k4xA1 GLU 232 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 3k4xA1 GLU 232 HG2 -0.00 -0.14 -0.23 -0.04 2.34 1.92 3k4xA1 GLU 232 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 3k4xA1 ALA 233 H 0.06 -0.00 -0.11 -0.55 8.40 7.81 3k4xA1 ALA 233 HA 0.05 0.25 0.91 -0.75 4.34 4.80 3k4xA1 ALA 233 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 3k4xA1 PRO 234 HA 0.20 0.06 0.55 -0.51 4.44 4.74 3k4xA1 PRO 234 HB2 0.32 0.02 -0.06 -0.04 2.28 2.52 3k4xA1 PRO 234 HB3 0.21 -0.02 -0.17 -0.04 2.02 1.99 3k4xA1 PRO 234 HG2 0.06 0.05 0.03 -0.04 2.03 2.12 3k4xA1 PRO 234 HG3 0.08 0.05 0.03 -0.04 2.03 2.15 3k4xA1 PRO 234 HD2 0.10 0.07 0.16 -0.04 3.68 3.97 3k4xA1 PRO 234 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 3k4xA1 ALA 235 H 0.30 0.52 0.41 -0.55 8.40 9.09 3k4xA1 ALA 235 HA -0.02 0.16 0.69 -0.75 4.34 4.42 3k4xA1 ALA 235 HB3 -0.04 -0.03 0.14 -0.04 1.41 1.45 3k4xA1 LEU 236 H -0.52 0.61 0.41 -0.55 8.37 8.32 3k4xA1 LEU 236 HA -0.48 0.27 1.04 -0.75 4.35 4.42 3k4xA1 LEU 236 HB2 -0.40 0.05 0.05 -0.04 1.64 1.30 3k4xA1 LEU 236 HB3 -0.59 -0.12 0.17 -0.04 1.64 1.06 3k4xA1 LEU 236 HG -0.88 0.05 -0.07 -0.04 1.64 0.70 3k4xA1 LEU 236 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.64 3k4xA1 LEU 236 HD23 -0.50 0.00 -0.29 -0.04 0.89 0.06 3k4xA1 PHE 237 H 0.01 0.80 0.32 -0.55 8.34 8.92 3k4xA1 PHE 237 HA -0.32 0.31 1.09 -0.75 4.62 4.94 3k4xA1 PHE 237 HB2 0.09 -0.03 0.27 -0.04 3.15 3.44 3k4xA1 PHE 237 HB3 -0.12 0.02 0.03 -0.04 3.06 2.95 3k4xA1 PHE 237 HD2 -0.19 0.18 -0.07 -0.04 7.28 7.16 3k4xA1 PHE 237 HE2 -0.20 -0.00 -0.12 -0.04 7.38 7.01 3k4xA1 PHE 237 HZ -0.92 -0.03 -0.14 -0.04 7.32 6.20 3k4xA1 GLN 238 H -0.34 0.75 0.30 -0.55 8.47 8.64 3k4xA1 GLN 238 HA -0.03 0.35 1.17 -0.75 4.36 5.10 3k4xA1 GLN 238 HB2 -0.29 -0.02 -0.20 -0.04 2.15 1.60 3k4xA1 GLN 238 HB3 -0.26 -0.06 0.05 -0.04 2.02 1.71 3k4xA1 GLN 238 HG2 -0.11 -0.09 -0.36 -0.04 2.40 1.80 3k4xA1 GLN 238 HG3 -0.10 0.07 -0.20 -0.04 2.39 2.11 3k4xA1 GLN 238 HE21 -0.56 -0.00 -0.12 -0.04 6.97 6.25 3k4xA1 GLN 238 HE22 -0.18 0.00 -0.14 -0.04 7.69 7.34 3k4xA1 PHE 239 H 0.30 0.75 0.36 -0.55 8.34 9.19 3k4xA1 PHE 239 HA 0.04 0.14 1.05 -0.75 4.62 5.09 3k4xA1 PHE 239 HB2 0.12 -0.05 0.29 -0.04 3.15 3.47 3k4xA1 PHE 239 HB3 0.09 0.03 0.12 -0.04 3.06 3.26 3k4xA1 PHE 239 HD2 0.21 0.12 -0.01 -0.04 7.28 7.56 3k4xA1 PHE 239 HE2 0.16 -0.00 -0.15 -0.04 7.38 7.35 3k4xA1 PHE 239 HZ 0.11 -0.01 -0.19 -0.04 7.32 7.19 3k4xA1 ASP 240 H 0.06 0.12 0.08 -0.55 8.40 8.12 3k4xA1 ASP 240 HA 0.18 0.08 0.54 -0.75 4.63 4.68 3k4xA1 ASP 240 HB2 0.04 -0.06 0.08 -0.04 2.71 2.73 3k4xA1 ASP 240 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 3k4xA1 LEU 241 H 0.12 0.49 0.10 -0.55 8.37 8.54 3k4xA1 LEU 241 HA 0.06 0.16 0.63 -0.75 4.35 4.45 3k4xA1 LEU 241 HB2 0.04 0.01 -0.00 -0.04 1.64 1.64 3k4xA1 LEU 241 HB3 0.07 0.08 -0.18 -0.04 1.64 1.57 3k4xA1 LEU 241 HG 0.04 -0.11 -0.52 -0.04 1.64 1.01 3k4xA1 LEU 241 HD13 -0.03 0.01 -0.55 -0.04 0.93 0.32 3k4xA1 LEU 241 HD23 0.04 0.01 -0.17 -0.04 0.89 0.74 3k4xA1 LYS 242 H 0.02 0.16 0.06 -0.55 8.42 8.11 3k4xA1 LYS 242 HA 0.02 -0.05 0.36 -0.75 4.32 3.90 3k4xA1 LYS 242 HB2 0.01 -0.02 0.13 -0.04 1.87 1.96 3k4xA1 LYS 242 HB3 -0.00 0.05 0.16 -0.04 1.79 1.96 3k4xA1 LYS 242 HG2 -0.01 0.08 -0.27 -0.04 1.46 1.22 3k4xA1 LYS 242 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.36 3k4xA1 LYS 242 HD2 0.00 0.07 0.03 -0.04 1.69 1.74 3k4xA1 LYS 242 HD3 0.01 0.02 0.00 -0.04 1.68 1.66 3k4xA1 LYS 242 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3k4xA1 LYS 242 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 3k4xA1 SER 243 H 0.01 0.06 0.23 -0.55 8.46 8.22 3k4xA1 SER 243 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 3k4xA1 SER 243 HB2 -0.02 0.02 -0.24 -0.04 3.95 3.67 3k4xA1 SER 243 HB3 -0.06 0.29 -0.16 -0.04 3.93 3.96 3k4xA1 GLY 244 H 0.03 0.28 0.20 -0.55 8.43 8.38 3k4xA1 GLY 244 HA2 -0.33 -0.05 0.29 -0.51 4.01 3.41 3k4xA1 GLY 244 HA3 -0.16 0.18 0.74 -0.51 4.01 4.26 3k4xA1 PHE 245 H -0.37 0.66 0.39 -0.55 8.34 8.47 3k4xA1 PHE 245 HA 0.04 0.10 0.51 -0.75 4.62 4.52 3k4xA1 PHE 245 HB2 0.01 -0.00 -0.11 -0.04 3.15 3.00 3k4xA1 PHE 245 HB3 0.01 0.12 0.14 -0.04 3.06 3.29 3k4xA1 PHE 245 HD2 0.01 0.07 -0.38 -0.04 7.28 6.94 3k4xA1 PHE 245 HE2 0.05 0.01 -0.16 -0.04 7.38 7.24 3k4xA1 PHE 245 HZ 0.06 0.00 -0.14 -0.04 7.32 7.21 3k4xA1 LEU 246 H 0.24 0.57 0.28 -0.55 8.37 8.92 3k4xA1 LEU 246 HA -0.01 0.21 1.10 -0.75 4.35 4.89 3k4xA1 LEU 246 HB2 0.00 -0.01 0.04 -0.04 1.64 1.64 3k4xA1 LEU 246 HB3 0.15 0.00 0.24 -0.04 1.64 1.99 3k4xA1 LEU 246 HG -0.41 0.00 -0.24 -0.04 1.64 0.94 3k4xA1 LEU 246 HD13 -0.58 0.02 -0.09 -0.04 0.93 0.23 3k4xA1 LEU 246 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 3k4xA1 GLN 247 H -0.09 0.86 0.40 -0.55 8.47 9.10 3k4xA1 GLN 247 HA -0.07 0.28 1.16 -0.75 4.36 4.98 3k4xA1 GLN 247 HB2 0.12 0.02 0.12 -0.04 2.15 2.37 3k4xA1 GLN 247 HB3 -0.43 0.01 -0.09 -0.04 2.02 1.46 3k4xA1 GLN 247 HG2 -0.25 -0.01 -0.18 -0.04 2.40 1.91 3k4xA1 GLN 247 HG3 0.10 -0.06 -0.36 -0.04 2.39 2.04 3k4xA1 GLN 247 HE21 -0.23 -0.02 -0.12 -0.04 6.97 6.56 3k4xA1 GLN 247 HE22 -0.50 -0.02 -0.15 -0.04 7.69 6.97 3k4xA1 PHE 248 H 0.11 0.78 0.40 -0.55 8.34 9.08 3k4xA1 PHE 248 HA 0.07 0.29 1.08 -0.75 4.62 5.30 3k4xA1 PHE 248 HB2 0.09 -0.06 0.23 -0.04 3.15 3.37 3k4xA1 PHE 248 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.00 3k4xA1 PHE 248 HD2 0.21 0.05 -0.06 -0.04 7.28 7.44 3k4xA1 PHE 248 HE2 0.11 -0.03 -0.09 -0.04 7.38 7.33 3k4xA1 PHE 248 HZ 0.04 0.10 -0.21 -0.04 7.32 7.20 3k4xA1 PHE 249 H 0.32 0.80 0.33 -0.55 8.34 9.24 3k4xA1 PHE 249 HA 0.16 0.40 1.07 -0.75 4.62 5.49 3k4xA1 PHE 249 HB2 0.04 -0.04 0.20 -0.04 3.15 3.31 3k4xA1 PHE 249 HB3 0.06 -0.01 0.01 -0.04 3.06 3.08 3k4xA1 PHE 249 HD2 0.03 0.08 -0.13 -0.04 7.28 7.23 3k4xA1 PHE 249 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 3k4xA1 PHE 249 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.17 3k4xA1 LEU 250 H 0.29 0.60 0.24 -0.55 8.37 8.96 3k4xA1 LEU 250 HA 0.12 0.20 0.99 -0.75 4.35 4.91 3k4xA1 LEU 250 HB2 0.08 -0.00 -0.24 -0.04 1.64 1.44 3k4xA1 LEU 250 HB3 0.29 -0.02 0.01 -0.04 1.64 1.88 3k4xA1 LEU 250 HG 0.39 0.10 -0.28 -0.04 1.64 1.81 3k4xA1 LEU 250 HD13 -0.17 -0.03 0.01 -0.04 0.93 0.71 3k4xA1 LEU 250 HD23 0.08 -0.03 -0.13 -0.04 0.89 0.77 3k4xA1 ALA 251 H 0.10 0.21 0.19 -0.55 8.40 8.36 3k4xA1 ALA 251 HA 0.20 0.08 0.81 -0.75 4.34 4.67 3k4xA1 ALA 251 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 3k4xA1 PRO 252 HA -0.38 0.20 0.55 -0.51 4.44 4.30 3k4xA1 PRO 252 HB2 -0.12 0.02 0.03 -0.04 2.28 2.17 3k4xA1 PRO 252 HB3 -0.45 -0.11 0.21 -0.04 2.02 1.63 3k4xA1 PRO 252 HG2 0.01 0.12 0.13 -0.04 2.03 2.26 3k4xA1 PRO 252 HG3 0.04 -0.02 0.16 -0.04 2.03 2.17 3k4xA1 PRO 252 HD2 0.07 0.12 0.18 -0.04 3.68 4.01 3k4xA1 PRO 252 HD3 0.23 0.11 0.43 -0.04 3.65 4.38 3k4xA1 LYS 253 H -0.17 0.55 0.27 -0.55 8.42 8.51 3k4xA1 LYS 253 HA -0.00 0.21 0.59 -0.75 4.32 4.37 3k4xA1 LYS 253 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 3k4xA1 LYS 253 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 3k4xA1 LYS 253 HG2 0.06 0.05 -0.02 -0.04 1.46 1.51 3k4xA1 LYS 253 HG3 0.04 -0.02 -0.05 -0.04 1.46 1.39 3k4xA1 LYS 253 HD2 0.04 -0.00 -0.11 -0.04 1.69 1.57 3k4xA1 LYS 253 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 3k4xA1 LYS 253 HE2 0.12 0.03 0.02 -0.04 2.99 3.12 3k4xA1 LYS 253 HE3 0.13 -0.15 -0.00 -0.04 2.99 2.93 3k4xA1 LEU 269 HA -0.30 0.12 0.39 -0.75 4.35 3.80 3k4xA1 LEU 269 HB2 -0.25 -0.06 0.10 -0.04 1.64 1.39 3k4xA1 LEU 269 HB3 -0.19 0.01 0.10 -0.04 1.64 1.52 3k4xA1 LEU 269 HG -0.21 0.08 -0.34 -0.04 1.64 1.13 3k4xA1 LEU 269 HD13 -0.48 -0.01 -0.12 -0.04 0.93 0.28 3k4xA1 LEU 269 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 3k4xA1 GLU 270 H -0.35 0.35 0.21 -0.55 8.60 8.26 3k4xA1 GLU 270 HA -0.21 0.46 0.63 -0.75 4.29 4.42 3k4xA1 GLU 270 HB2 -0.14 -0.04 -0.02 -0.04 2.09 1.84 3k4xA1 GLU 270 HB3 -0.15 0.03 -0.06 -0.04 1.99 1.78 3k4xA1 GLU 270 HG2 -0.16 -0.02 -0.00 -0.04 2.34 2.12 3k4xA1 GLU 270 HG3 -0.21 -0.05 0.08 -0.04 2.34 2.12 3k4xA1 ALA 271 H -0.24 0.33 0.20 -0.55 8.40 8.15 3k4xA1 ALA 271 HA -0.41 0.24 1.16 -0.75 4.34 4.58 3k4xA1 ALA 271 HB3 -0.40 0.00 0.04 -0.04 1.41 1.01 3k4xA1 LYS 272 H -0.13 0.79 0.38 -0.55 8.42 8.91 3k4xA1 LYS 272 HA -0.08 0.38 1.16 -0.75 4.32 5.03 3k4xA1 LYS 272 HB2 -0.07 -0.04 -0.06 -0.04 1.87 1.67 3k4xA1 LYS 272 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.82 3k4xA1 LYS 272 HG2 0.01 -0.06 -0.34 -0.04 1.46 1.03 3k4xA1 LYS 272 HG3 -0.01 0.12 -0.10 -0.04 1.46 1.43 3k4xA1 LYS 272 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 3k4xA1 LYS 272 HD3 -0.02 -0.05 -0.11 -0.04 1.68 1.47 3k4xA1 LYS 272 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.83 3k4xA1 LYS 272 HE3 0.01 0.05 -0.07 -0.04 2.99 2.93 3k4xA1 PHE 273 H 0.14 0.77 0.35 -0.55 8.34 9.05 3k4xA1 PHE 273 HA 0.03 0.05 0.94 -0.75 4.62 4.89 3k4xA1 PHE 273 HB2 -0.03 -0.06 0.05 -0.04 3.15 3.07 3k4xA1 PHE 273 HB3 -0.02 0.12 0.03 -0.04 3.06 3.14 3k4xA1 PHE 273 HD2 -0.16 0.06 -0.03 -0.04 7.28 7.11 3k4xA1 PHE 273 HE2 -0.46 0.02 -0.12 -0.04 7.38 6.77 3k4xA1 PHE 273 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 3k4xA1 GLU 274 H 0.12 0.18 0.22 -0.55 8.60 8.57 3k4xA1 GLU 274 HA 0.06 0.08 0.49 -0.75 4.29 4.18 3k4xA1 GLU 274 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 3k4xA1 GLU 274 HB3 0.06 -0.04 0.15 -0.04 1.99 2.11 3k4xA1 GLU 274 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.26 3k4xA1 GLU 274 HG3 0.04 0.01 0.08 -0.04 2.34 2.43 3k4xA1 GLU 275 H 0.11 0.08 0.01 -0.55 8.60 8.26 3k4xA1 GLU 275 HA 0.06 0.37 0.88 -0.75 4.29 4.84 3k4xA1 GLU 275 HB2 0.04 -0.05 0.13 -0.04 2.09 2.16 3k4xA1 GLU 275 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 3k4xA1 GLU 275 HG2 0.04 -0.03 -0.23 -0.04 2.34 2.07 3k4xA1 GLU 275 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.30 3k4xA1 ALA 276 H 0.07 0.49 0.11 -0.55 8.40 8.52 3k4xA1 ALA 276 HA -0.02 -0.04 0.52 -0.75 4.34 4.05 3k4xA1 ALA 276 HB3 0.16 0.05 -0.01 -0.04 1.41 1.57 3k4xA1 SER 277 H 0.02 0.31 -0.10 -0.55 8.46 8.15 3k4xA1 SER 277 HA -0.00 0.06 0.32 -0.75 4.49 4.11 3k4xA1 SER 277 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 3k4xA1 SER 277 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 3k4xA1 LEU 278 H -0.05 0.24 -0.45 -0.55 8.37 7.57 3k4xA1 LEU 278 HA -0.05 0.09 0.36 -0.75 4.35 4.00 3k4xA1 LEU 278 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 3k4xA1 LEU 278 HB3 -0.15 0.06 0.13 -0.04 1.64 1.63 3k4xA1 LEU 278 HG -0.07 -0.02 -0.28 -0.04 1.64 1.23 3k4xA1 LEU 278 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 3k4xA1 LEU 278 HD23 0.07 -0.00 0.02 -0.04 0.89 0.94 3k4xA1 PHE 279 H -0.31 0.23 -0.10 -0.55 8.34 7.61 3k4xA1 PHE 279 HA -0.32 0.01 0.30 -0.75 4.62 3.85 3k4xA1 PHE 279 HB2 -1.22 -0.01 0.08 -0.04 3.15 1.95 3k4xA1 PHE 279 HB3 -0.37 0.12 0.03 -0.04 3.06 2.80 3k4xA1 PHE 279 HD2 -0.19 0.02 -0.10 -0.04 7.28 6.97 3k4xA1 PHE 279 HE2 -0.11 0.00 -0.11 -0.04 7.38 7.12 3k4xA1 PHE 279 HZ -0.52 -0.00 -0.10 -0.04 7.32 6.66 3k4xA1 LYS 280 H -0.04 0.40 -0.26 -0.55 8.42 7.96 3k4xA1 LYS 280 HA -0.13 0.01 0.37 -0.75 4.32 3.81 3k4xA1 LYS 280 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 3k4xA1 LYS 280 HB3 -0.04 0.01 -0.07 -0.04 1.79 1.65 3k4xA1 LYS 280 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 3k4xA1 LYS 280 HG3 0.04 0.17 -0.03 -0.04 1.46 1.60 3k4xA1 LYS 280 HD2 0.06 0.04 -0.21 -0.04 1.69 1.54 3k4xA1 LYS 280 HD3 0.01 -0.16 -0.13 -0.04 1.68 1.36 3k4xA1 LYS 280 HE2 -0.03 -0.09 -0.10 -0.04 2.99 2.73 3k4xA1 LYS 280 HE3 -0.02 0.16 -0.14 -0.04 2.99 2.94 3k4xA1 ARG 281 H -0.07 0.65 -0.12 -0.55 8.46 8.36 3k4xA1 ARG 281 HA -0.06 -0.00 0.31 -0.75 4.34 3.84 3k4xA1 ARG 281 HB2 -0.05 0.13 0.15 -0.04 1.90 2.09 3k4xA1 ARG 281 HB3 -0.06 -0.07 -0.18 -0.04 1.80 1.46 3k4xA1 ARG 281 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.49 3k4xA1 ARG 281 HG3 -0.04 0.00 0.04 -0.04 1.67 1.63 3k4xA1 ARG 281 HD2 -0.03 -0.11 -0.21 -0.04 3.22 2.84 3k4xA1 ARG 281 HD3 -0.03 0.13 -0.05 -0.04 3.22 3.23 3k4xA1 ILE 282 H -0.11 0.48 -0.33 -0.55 8.25 7.74 3k4xA1 ILE 282 HA 0.00 0.03 0.40 -0.75 4.18 3.86 3k4xA1 ILE 282 HB -0.16 0.12 0.12 -0.04 1.89 1.92 3k4xA1 ILE 282 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.35 3k4xA1 ILE 282 HG13 -0.03 0.27 -0.06 -0.04 1.21 1.35 3k4xA1 ILE 282 HG23 0.16 -0.03 -0.21 -0.04 0.93 0.81 3k4xA1 ILE 282 HD13 0.09 -0.04 -0.14 -0.04 0.88 0.75 3k4xA1 ILE 283 H -0.27 0.67 0.01 -0.55 8.25 8.11 3k4xA1 ILE 283 HA 0.02 -0.04 0.37 -0.75 4.18 3.77 3k4xA1 ILE 283 HB -0.20 0.14 0.07 -0.04 1.89 1.87 3k4xA1 ILE 283 HG12 -0.92 0.37 0.07 -0.04 1.49 0.97 3k4xA1 ILE 283 HG13 -0.62 -0.06 -0.10 -0.04 1.21 0.40 3k4xA1 ILE 283 HG23 -0.07 -0.04 -0.06 -0.04 0.93 0.72 3k4xA1 ILE 283 HD13 -0.44 -0.04 -0.09 -0.04 0.88 0.28 3k4xA1 ASP 284 H -0.06 0.58 -0.36 -0.55 8.40 8.01 3k4xA1 ASP 284 HA -0.01 -0.04 0.34 -0.75 4.63 4.17 3k4xA1 ASP 284 HB2 -0.05 0.14 0.06 -0.04 2.71 2.82 3k4xA1 ASP 284 HB3 -0.04 -0.02 -0.04 -0.04 2.70 2.55 3k4xA1 GLY 285 H 0.01 0.35 -0.35 -0.55 8.43 7.89 3k4xA1 GLY 285 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 3k4xA1 GLY 285 HA3 0.01 -0.07 0.12 -0.51 4.01 3.57 3k4xA1 PHE 286 H 0.18 0.19 -0.48 -0.55 8.34 7.68 3k4xA1 PHE 286 HA 0.04 0.03 0.50 -0.75 4.62 4.44 3k4xA1 PHE 286 HB2 -0.01 0.05 0.14 -0.04 3.15 3.28 3k4xA1 PHE 286 HB3 0.01 -0.08 -0.07 -0.04 3.06 2.88 3k4xA1 PHE 286 HD2 -0.03 0.04 -0.19 -0.04 7.28 7.06 3k4xA1 PHE 286 HE2 -0.09 -0.06 -0.17 -0.04 7.38 7.02 3k4xA1 PHE 286 HZ -0.16 0.11 -0.18 -0.04 7.32 7.06 3k4xA1 LYS 287 H 0.15 0.63 0.14 -0.55 8.42 8.79 3k4xA1 LYS 287 HA 0.10 0.10 0.43 -0.75 4.32 4.19 3k4xA1 LYS 287 HB2 0.03 -0.13 0.06 -0.04 1.87 1.79 3k4xA1 LYS 287 HB3 0.05 -0.03 0.07 -0.04 1.79 1.83 3k4xA1 LYS 287 HG2 0.03 0.19 0.06 -0.04 1.46 1.70 3k4xA1 LYS 287 HG3 0.02 0.04 -0.26 -0.04 1.46 1.22 3k4xA1 LYS 287 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.50 3k4xA1 LYS 287 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 3k4xA1 LYS 287 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3k4xA1 LYS 287 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 3k4xA1 ASP 288 H 0.04 0.09 0.10 -0.55 8.40 8.09 3k4xA1 ASP 288 HA 0.02 -0.06 0.33 -0.75 4.63 4.17 3k4xA1 ASP 288 HB2 0.01 0.52 0.19 -0.04 2.71 3.39 3k4xA1 ASP 288 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.66 3k4xA1 CYS 289 H 0.08 0.37 -0.65 -0.55 8.50 7.75 3k4xA1 CYS 289 HA 0.08 0.09 0.85 -0.75 4.58 4.84 3k4xA1 CYS 289 HB2 0.14 -0.17 0.09 -0.04 2.97 2.99 3k4xA1 CYS 289 HB3 0.08 0.03 -0.08 -0.04 2.97 2.97 3k4xA1 VAL 290 H 0.11 0.24 0.06 -0.55 8.24 8.10 3k4xA1 VAL 290 HA 0.09 0.09 0.60 -0.75 4.13 4.16 3k4xA1 VAL 290 HB 0.13 -0.03 -0.15 -0.04 2.12 2.03 3k4xA1 VAL 290 HG13 0.11 0.01 -0.50 -0.04 0.97 0.55 3k4xA1 VAL 290 HG23 0.35 0.11 -0.26 -0.04 0.95 1.10 3k4xA1 GLN 291 H 0.06 0.18 0.08 -0.55 8.47 8.25 3k4xA1 GLN 291 HA 0.05 0.07 0.50 -0.75 4.36 4.23 3k4xA1 GLN 291 HB2 0.04 -0.03 0.22 -0.04 2.15 2.34 3k4xA1 GLN 291 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 3k4xA1 GLN 291 HG2 0.04 0.01 -0.03 -0.04 2.40 2.38 3k4xA1 GLN 291 HG3 0.05 -0.01 0.05 -0.04 2.39 2.44 3k4xA1 GLN 291 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 3k4xA1 GLN 291 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 3k4xA1 LEU 292 H 0.04 0.21 0.19 -0.55 8.37 8.25 3k4xA1 LEU 292 HA 0.03 0.10 0.97 -0.75 4.35 4.70 3k4xA1 LEU 292 HB2 0.03 -0.00 -0.10 -0.04 1.64 1.52 3k4xA1 LEU 292 HB3 0.04 0.09 0.13 -0.04 1.64 1.86 3k4xA1 LEU 292 HG 0.03 -0.19 -0.17 -0.04 1.64 1.27 3k4xA1 LEU 292 HD13 0.03 0.02 -0.01 -0.04 0.93 0.92 3k4xA1 LEU 292 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3k4xA1 VAL 293 H 0.01 0.43 0.26 -0.55 8.24 8.39 3k4xA1 VAL 293 HA -0.05 0.16 0.80 -0.75 4.13 4.29 3k4xA1 VAL 293 HB -0.09 0.04 -0.32 -0.04 2.12 1.71 3k4xA1 VAL 293 HG13 -0.56 -0.01 -0.19 -0.04 0.97 0.16 3k4xA1 VAL 293 HG23 -0.30 0.07 -0.28 -0.04 0.95 0.41 3k4xA1 ASN 294 H -0.07 0.22 0.11 -0.55 8.53 8.23 3k4xA1 ASN 294 HA 0.04 0.17 0.68 -0.75 4.76 4.90 3k4xA1 ASN 294 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 3k4xA1 ASN 294 HB3 0.01 0.00 -0.19 -0.04 2.79 2.58 3k4xA1 ASN 294 HD21 0.02 0.39 -0.27 -0.04 7.03 7.12 3k4xA1 ASN 294 HD22 0.01 -0.06 -0.20 -0.04 7.74 7.44 3k4xA1 PHE 295 H 0.28 0.76 0.27 -0.55 8.34 9.10 3k4xA1 PHE 295 HA -0.01 0.16 0.83 -0.75 4.62 4.85 3k4xA1 PHE 295 HB2 0.03 0.02 0.23 -0.04 3.15 3.39 3k4xA1 PHE 295 HB3 0.06 0.00 -0.02 -0.04 3.06 3.06 3k4xA1 PHE 295 HD2 0.03 0.08 -0.06 -0.04 7.28 7.29 3k4xA1 PHE 295 HE2 -0.12 -0.03 -0.12 -0.04 7.38 7.07 3k4xA1 PHE 295 HZ -0.41 -0.01 -0.13 -0.04 7.32 6.72 3k4xA1 GLN 296 H 0.02 0.63 0.33 -0.55 8.47 8.90 3k4xA1 GLN 296 HA 0.06 0.06 0.67 -0.75 4.36 4.40 3k4xA1 GLN 296 HB2 0.03 -0.02 0.20 -0.04 2.15 2.31 3k4xA1 GLN 296 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.99 3k4xA1 GLN 296 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 3k4xA1 GLN 296 HG3 -0.01 0.09 -0.03 -0.04 2.39 2.41 3k4xA1 GLN 296 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3k4xA1 GLN 296 HE22 -0.03 0.05 0.04 -0.04 7.69 7.71 3k4xA1 CYS 297 H 0.06 0.74 0.46 -0.55 8.50 9.21 3k4xA1 CYS 297 HA 0.11 0.18 1.06 -0.75 4.58 5.17 3k4xA1 CYS 297 HB2 0.01 0.01 0.25 -0.04 2.97 3.20 3k4xA1 CYS 297 HB3 0.04 0.01 0.02 -0.04 2.97 2.99 3k4xA1 LYS 298 H 0.10 0.86 0.38 -0.55 8.42 9.21 3k4xA1 LYS 298 HA 0.03 0.15 0.73 -0.75 4.32 4.48 3k4xA1 LYS 298 HB2 0.03 0.01 -0.04 -0.04 1.87 1.83 3k4xA1 LYS 298 HB3 0.03 -0.12 0.13 -0.04 1.79 1.79 3k4xA1 LYS 298 HG2 0.03 0.08 -0.10 -0.04 1.46 1.44 3k4xA1 LYS 298 HG3 0.04 0.00 -0.57 -0.04 1.46 0.89 3k4xA1 LYS 298 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.55 3k4xA1 LYS 298 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 3k4xA1 LYS 298 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 3k4xA1 LYS 298 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 3k4xA1 GLU 299 H 0.04 0.17 0.11 -0.55 8.60 8.37 3k4xA1 GLU 299 HA 0.11 0.09 0.37 -0.75 4.29 4.10 3k4xA1 GLU 299 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 3k4xA1 GLU 299 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 3k4xA1 GLU 299 HG2 0.01 0.03 0.04 -0.04 2.34 2.39 3k4xA1 GLU 299 HG3 0.01 0.16 0.01 -0.04 2.34 2.48 3k4xA1 ASP 300 H 0.02 0.03 -0.31 -0.55 8.40 7.59 3k4xA1 ASP 300 HA -0.03 0.16 0.64 -0.75 4.63 4.66 3k4xA1 ASP 300 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.79 3k4xA1 ASP 300 HB3 0.00 -0.01 0.01 -0.04 2.70 2.67 3k4xA1 GLY 301 H -0.04 0.43 -0.41 -0.55 8.43 7.86 3k4xA1 GLY 301 HA2 -0.64 0.01 0.16 -0.51 4.01 3.03 3k4xA1 GLY 301 HA3 -0.13 0.27 0.97 -0.51 4.01 4.62 3k4xA1 ILE 302 H 0.05 0.67 0.30 -0.55 8.25 8.71 3k4xA1 ILE 302 HA 0.11 0.32 1.13 -0.75 4.18 4.98 3k4xA1 ILE 302 HB 0.28 -0.06 0.07 -0.04 1.89 2.15 3k4xA1 ILE 302 HG12 0.20 0.06 -0.12 -0.04 1.49 1.59 3k4xA1 ILE 302 HG13 0.22 -0.08 -0.33 -0.04 1.21 0.98 3k4xA1 ILE 302 HG23 0.31 -0.00 -0.28 -0.04 0.93 0.92 3k4xA1 ILE 302 HD13 0.31 -0.00 -0.12 -0.04 0.88 1.02 3k4xA1 ILE 303 H 0.07 0.70 0.35 -0.55 8.25 8.81 3k4xA1 ILE 303 HA 0.00 0.26 0.90 -0.75 4.18 4.59 3k4xA1 ILE 303 HB -0.01 0.06 0.13 -0.04 1.89 2.03 3k4xA1 ILE 303 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 3k4xA1 ILE 303 HG13 -0.00 -0.03 -0.21 -0.04 1.21 0.92 3k4xA1 ILE 303 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3k4xA1 ILE 303 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3k4xA1 ALA 304 H -0.01 0.57 0.30 -0.55 8.40 8.71 3k4xA1 ALA 304 HA -0.14 0.16 0.75 -0.75 4.34 4.36 3k4xA1 ALA 304 HB3 -0.57 -0.01 -0.09 -0.04 1.41 0.69 3k4xA1 GLN 305 H -0.06 0.24 0.20 -0.55 8.47 8.30 3k4xA1 GLN 305 HA 0.08 0.49 1.20 -0.75 4.36 5.37 3k4xA1 GLN 305 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.12 3k4xA1 GLN 305 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.96 3k4xA1 GLN 305 HG2 0.03 0.01 -0.04 -0.04 2.40 2.36 3k4xA1 GLN 305 HG3 0.05 0.05 -0.10 -0.04 2.39 2.35 3k4xA1 GLN 305 HE21 0.03 -0.02 -0.11 -0.04 6.97 6.83 3k4xA1 GLN 305 HE22 0.09 0.00 -0.11 -0.04 7.69 7.63 3k4xA1 ALA 306 H 0.08 0.57 0.36 -0.55 8.40 8.87 3k4xA1 ALA 306 HA 0.04 0.13 0.83 -0.75 4.34 4.59 3k4xA1 ALA 306 HB3 0.15 0.01 -0.08 -0.04 1.41 1.45 3k4xA1 VAL 307 H 0.04 0.19 0.23 -0.55 8.24 8.16 3k4xA1 VAL 307 HA 0.05 0.35 1.15 -0.75 4.13 4.93 3k4xA1 VAL 307 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 3k4xA1 VAL 307 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 3k4xA1 VAL 307 HG23 0.03 0.00 0.08 -0.04 0.95 1.02 3k4xA1 ASP 308 H 0.07 0.30 0.31 -0.55 8.40 8.53 3k4xA1 ASP 308 HA 0.09 0.28 0.71 -0.75 4.63 4.95 3k4xA1 ASP 308 HB2 0.15 0.03 0.29 -0.04 2.71 3.14 3k4xA1 ASP 308 HB3 0.13 0.16 0.27 -0.04 2.70 3.22 3k4xA1 ASP 309 H 0.09 0.20 0.19 -0.55 8.40 8.33 3k4xA1 ASP 309 HA 0.06 0.11 0.38 -0.75 4.63 4.42 3k4xA1 ASP 309 HB2 0.08 -0.06 0.16 -0.04 2.71 2.85 3k4xA1 ASP 309 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 3k4xA1 SER 310 H 0.12 0.04 -0.09 -0.55 8.46 7.98 3k4xA1 SER 310 HA 0.06 0.16 0.43 -0.75 4.49 4.39 3k4xA1 SER 310 HB2 0.10 0.06 0.10 -0.04 3.95 4.16 3k4xA1 SER 310 HB3 0.13 0.02 0.09 -0.04 3.93 4.13 3k4xA1 ARG 311 H 0.05 0.27 -0.64 -0.55 8.46 7.59 3k4xA1 ARG 311 HA 0.03 0.04 0.24 -0.75 4.34 3.89 3k4xA1 ARG 311 HB2 0.03 0.10 0.10 -0.04 1.90 2.09 3k4xA1 ARG 311 HB3 0.03 -0.04 0.12 -0.04 1.80 1.86 3k4xA1 ARG 311 HG2 0.04 0.19 -0.14 -0.04 1.67 1.72 3k4xA1 ARG 311 HG3 0.04 0.01 -0.42 -0.04 1.67 1.26 3k4xA1 ARG 311 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 3k4xA1 ARG 311 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 3k4xA1 VAL 312 H -0.04 -0.11 -0.19 -0.55 8.24 7.35 3k4xA1 VAL 312 HA -0.02 0.29 0.96 -0.75 4.13 4.61 3k4xA1 VAL 312 HB -0.15 -0.03 0.15 -0.04 2.12 2.04 3k4xA1 VAL 312 HG13 -0.01 0.06 -0.10 -0.04 0.97 0.88 3k4xA1 VAL 312 HG23 -0.52 -0.03 -0.06 -0.04 0.95 0.29 3k4xA1 LEU 313 H -0.04 -0.10 0.11 -0.55 8.37 7.79 3k4xA1 LEU 313 HA 0.05 0.49 1.18 -0.75 4.35 5.32 3k4xA1 LEU 313 HB2 -0.10 -0.05 0.04 -0.04 1.64 1.49 3k4xA1 LEU 313 HB3 0.07 -0.14 0.22 -0.04 1.64 1.75 3k4xA1 LEU 313 HG 0.19 0.03 -0.31 -0.04 1.64 1.51 3k4xA1 LEU 313 HD13 0.22 0.08 -0.06 -0.04 0.93 1.12 3k4xA1 LEU 313 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.03 3k4xA1 LEU 314 H 0.17 0.61 0.30 -0.55 8.37 8.90 3k4xA1 LEU 314 HA 0.06 0.19 0.98 -0.75 4.35 4.82 3k4xA1 LEU 314 HB2 0.03 0.00 -0.04 -0.04 1.64 1.59 3k4xA1 LEU 314 HB3 0.21 -0.07 0.13 -0.04 1.64 1.87 3k4xA1 LEU 314 HG 0.12 0.02 -0.44 -0.04 1.64 1.30 3k4xA1 LEU 314 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 3k4xA1 LEU 314 HD23 -0.33 -0.02 -0.13 -0.04 0.89 0.37 3k4xA1 VAL 315 H 0.01 0.81 0.42 -0.55 8.24 8.93 3k4xA1 VAL 315 HA -0.37 0.36 1.17 -0.75 4.13 4.53 3k4xA1 VAL 315 HB -0.23 -0.12 0.17 -0.04 2.12 1.91 3k4xA1 VAL 315 HG13 -1.25 0.01 -0.13 -0.04 0.97 -0.44 3k4xA1 VAL 315 HG23 -0.15 0.03 -0.15 -0.04 0.95 0.65 3k4xA1 SER 316 H -0.18 0.75 0.30 -0.55 8.46 8.78 3k4xA1 SER 316 HA 0.07 0.25 1.13 -0.75 4.49 5.18 3k4xA1 SER 316 HB2 0.26 -0.02 -0.19 -0.04 3.95 3.96 3k4xA1 SER 316 HB3 0.30 -0.07 0.10 -0.04 3.93 4.22 3k4xA1 LEU 317 H 0.10 0.68 0.34 -0.55 8.37 8.94 3k4xA1 LEU 317 HA -0.08 0.29 1.17 -0.75 4.35 4.97 3k4xA1 LEU 317 HB2 0.25 0.02 0.02 -0.04 1.64 1.89 3k4xA1 LEU 317 HB3 0.29 0.03 0.14 -0.04 1.64 2.05 3k4xA1 LEU 317 HG 0.05 -0.03 -0.43 -0.04 1.64 1.19 3k4xA1 LEU 317 HD13 0.05 0.05 -0.06 -0.04 0.93 0.92 3k4xA1 LEU 317 HD23 0.27 -0.01 -0.16 -0.04 0.89 0.95 3k4xA1 GLU 318 H -0.50 0.60 0.30 -0.55 8.60 8.46 3k4xA1 GLU 318 HA -0.17 0.25 0.97 -0.75 4.29 4.58 3k4xA1 GLU 318 HB2 -0.71 -0.01 -0.19 -0.04 2.09 1.14 3k4xA1 GLU 318 HB3 -1.19 -0.08 0.15 -0.04 1.99 0.82 3k4xA1 GLU 318 HG2 -0.10 0.05 -0.03 -0.04 2.34 2.22 3k4xA1 GLU 318 HG3 -0.05 -0.04 -0.09 -0.04 2.34 2.12 3k4xA1 ILE 319 H -0.01 0.80 0.27 -0.55 8.25 8.77 3k4xA1 ILE 319 HA -0.05 0.06 0.92 -0.75 4.18 4.36 3k4xA1 ILE 319 HB 0.18 -0.07 0.18 -0.04 1.89 2.13 3k4xA1 ILE 319 HG12 0.06 0.01 -0.14 -0.04 1.49 1.38 3k4xA1 ILE 319 HG13 0.11 -0.02 -0.13 -0.04 1.21 1.13 3k4xA1 ILE 319 HG23 -0.17 0.04 -0.13 -0.04 0.93 0.63 3k4xA1 ILE 319 HD13 0.30 0.00 -0.11 -0.04 0.88 1.03 3k4xA1 GLY 320 H -0.03 0.31 0.12 -0.55 8.43 8.28 3k4xA1 GLY 320 HA2 -0.02 0.18 0.64 -0.51 4.01 4.29 3k4xA1 GLY 320 HA3 -0.01 0.16 0.49 -0.51 4.01 4.14 3k4xA1 VAL 321 H -0.06 0.26 0.17 -0.55 8.24 8.06 3k4xA1 VAL 321 HA -0.07 0.08 0.33 -0.75 4.13 3.72 3k4xA1 VAL 321 HB -0.03 -0.04 0.09 -0.04 2.12 2.09 3k4xA1 VAL 321 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 3k4xA1 VAL 321 HG23 -0.26 0.07 -0.08 -0.04 0.95 0.63 3k4xA1 GLU 322 H 0.02 0.05 -0.16 -0.55 8.60 7.96 3k4xA1 GLU 322 HA 0.04 0.14 0.33 -0.75 4.29 4.04 3k4xA1 GLU 322 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 3k4xA1 GLU 322 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 3k4xA1 GLU 322 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 3k4xA1 GLU 322 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3k4xA1 ALA 323 H -0.01 0.30 -0.69 -0.55 8.40 7.46 3k4xA1 ALA 323 HA -0.05 0.05 0.52 -0.75 4.34 4.10 3k4xA1 ALA 323 HB3 -0.20 0.05 0.05 -0.04 1.41 1.27 3k4xA1 PHE 324 H 0.14 0.51 -0.25 -0.55 8.34 8.19 3k4xA1 PHE 324 HA -0.14 0.03 0.78 -0.75 4.62 4.54 3k4xA1 PHE 324 HB2 -0.06 0.10 -0.05 -0.04 3.15 3.10 3k4xA1 PHE 324 HB3 -0.14 0.03 -0.03 -0.04 3.06 2.87 3k4xA1 PHE 324 HD2 -0.53 0.04 -0.10 -0.04 7.28 6.65 3k4xA1 PHE 324 HE2 -0.47 0.03 -0.24 -0.04 7.38 6.65 3k4xA1 PHE 324 HZ 0.00 -0.03 -0.12 -0.04 7.32 7.13 3k4xA1 GLN 325 H 0.06 0.39 0.36 -0.55 8.47 8.73 3k4xA1 GLN 325 HA 0.04 0.10 0.65 -0.75 4.36 4.39 3k4xA1 GLN 325 HB2 0.04 -0.12 0.08 -0.04 2.15 2.11 3k4xA1 GLN 325 HB3 0.03 0.07 -0.08 -0.04 2.02 2.00 3k4xA1 GLN 325 HG2 0.02 0.01 -0.18 -0.04 2.40 2.20 3k4xA1 GLN 325 HG3 0.02 -0.02 0.07 -0.04 2.39 2.42 3k4xA1 GLN 325 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 3k4xA1 GLN 325 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 3k4xA1 GLU 326 H 0.06 0.33 0.10 -0.55 8.60 8.54 3k4xA1 GLU 326 HA 0.02 0.11 0.50 -0.75 4.29 4.17 3k4xA1 GLU 326 HB2 -0.01 0.12 -0.11 -0.04 2.09 2.05 3k4xA1 GLU 326 HB3 -0.03 -0.07 -0.00 -0.04 1.99 1.84 3k4xA1 GLU 326 HG2 -0.08 0.02 -0.29 -0.04 2.34 1.96 3k4xA1 GLU 326 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 3k4xA1 TYR 327 H 0.02 0.27 0.14 -0.55 8.29 8.16 3k4xA1 TYR 327 HA -0.35 0.23 1.05 -0.75 4.56 4.74 3k4xA1 TYR 327 HB2 -0.56 -0.01 -0.15 -0.04 3.06 2.30 3k4xA1 TYR 327 HB3 -0.23 -0.00 0.07 -0.04 2.98 2.78 3k4xA1 TYR 327 HD2 -1.20 -0.03 -0.14 -0.04 7.15 5.74 3k4xA1 TYR 327 HE2 -0.38 0.03 -0.11 -0.04 6.85 6.34 3k4xA1 ARG 328 H -0.73 0.46 0.25 -0.55 8.46 7.89 3k4xA1 ARG 328 HA -0.18 0.12 0.65 -0.75 4.34 4.17 3k4xA1 ARG 328 HB2 -0.15 -0.01 0.01 -0.04 1.90 1.71 3k4xA1 ARG 328 HB3 -0.13 0.07 -0.06 -0.04 1.80 1.63 3k4xA1 ARG 328 HG2 -0.21 0.06 -0.03 -0.04 1.67 1.46 3k4xA1 ARG 328 HG3 -0.25 -0.13 0.06 -0.04 1.67 1.31 3k4xA1 ARG 328 HD2 -0.10 0.00 -0.06 -0.04 3.22 3.02 3k4xA1 ARG 328 HD3 -0.12 0.00 -0.06 -0.04 3.22 3.00 3k4xA1 CYS 329 H -0.15 0.26 0.10 -0.55 8.50 8.16 3k4xA1 CYS 329 HA -0.26 0.20 0.74 -0.75 4.58 4.50 3k4xA1 CYS 329 HB2 -0.07 -0.03 -0.24 -0.04 2.97 2.59 3k4xA1 CYS 329 HB3 -0.10 -0.04 -0.33 -0.04 2.97 2.46 3k4xA1 ASP 330 H -0.21 0.27 0.11 -0.55 8.40 8.02 3k4xA1 ASP 330 HA -0.03 0.10 0.73 -0.75 4.63 4.68 3k4xA1 ASP 330 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 3k4xA1 ASP 330 HB3 0.09 -0.02 0.06 -0.04 2.70 2.79 3k4xA1 HIS 331 H -0.41 0.22 0.06 -0.55 8.41 7.74 3k4xA1 HIS 331 HA -0.01 0.13 0.61 -0.75 4.63 4.61 3k4xA1 HIS 331 HB2 -0.01 0.07 0.04 -0.04 3.26 3.32 3k4xA1 HIS 331 HB3 -0.01 0.04 -0.08 -0.04 3.20 3.10 3k4xA1 HIS 331 HD2 -0.01 0.14 -0.18 -0.04 6.97 6.87 3k4xA1 HIS 331 HE1 -0.03 -0.06 0.00 -0.04 7.75 7.62 3k4xA1 PRO 332 HA 0.01 0.27 0.60 -0.51 4.44 4.80 3k4xA1 PRO 332 HB2 0.05 -0.01 0.13 -0.04 2.28 2.41 3k4xA1 PRO 332 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3k4xA1 PRO 332 HG2 0.04 0.02 0.11 -0.04 2.03 2.16 3k4xA1 PRO 332 HG3 0.03 -0.05 0.13 -0.04 2.03 2.10 3k4xA1 PRO 332 HD2 0.10 0.11 0.22 -0.04 3.68 4.06 3k4xA1 PRO 332 HD3 0.06 0.13 0.20 -0.04 3.65 4.00 3k4xA1 VAL 333 H -0.00 0.33 0.40 -0.55 8.24 8.41 3k4xA1 VAL 333 HA 0.06 0.17 1.00 -0.75 4.13 4.60 3k4xA1 VAL 333 HB 0.01 0.01 0.05 -0.04 2.12 2.15 3k4xA1 VAL 333 HG13 -0.04 0.10 -0.10 -0.04 0.97 0.89 3k4xA1 VAL 333 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 3k4xA1 THR 334 H 0.04 0.23 0.17 -0.55 8.28 8.17 3k4xA1 THR 334 HA 0.06 0.26 1.01 -0.75 4.39 4.96 3k4xA1 THR 334 HB 0.04 0.01 0.14 -0.04 4.32 4.47 3k4xA1 THR 334 HG23 0.04 -0.02 -0.28 -0.04 1.22 0.92 3k4xA1 LEU 335 H 0.11 0.59 0.17 -0.55 8.37 8.70 3k4xA1 LEU 335 HA 0.06 0.20 0.90 -0.75 4.35 4.75 3k4xA1 LEU 335 HB2 0.12 -0.06 0.18 -0.04 1.64 1.84 3k4xA1 LEU 335 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 3k4xA1 LEU 335 HG -0.00 -0.01 -0.07 -0.04 1.64 1.53 3k4xA1 LEU 335 HD13 0.01 -0.01 -0.30 -0.04 0.93 0.59 3k4xA1 LEU 335 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 3k4xA1 GLY 336 H 0.06 0.33 0.14 -0.55 8.43 8.41 3k4xA1 GLY 336 HA2 0.08 0.08 0.62 -0.51 4.01 4.29 3k4xA1 GLY 336 HA3 0.05 0.05 0.20 -0.51 4.01 3.80 3k4xA1 MET 337 H 0.12 0.45 0.21 -0.55 8.47 8.69 3k4xA1 MET 337 HA 0.06 0.20 0.99 -0.75 4.52 5.03 3k4xA1 MET 337 HB2 0.22 0.02 -0.02 -0.04 2.15 2.33 3k4xA1 MET 337 HB3 0.07 -0.01 -0.09 -0.04 2.03 1.96 3k4xA1 MET 337 HG2 0.05 0.09 -0.30 -0.04 2.63 2.43 3k4xA1 MET 337 HG3 0.16 0.07 -0.50 -0.04 2.56 2.24 3k4xA1 MET 337 HE3 -0.09 0.01 -0.08 -0.04 2.10 1.90 3k4xA1 ASP 338 H 0.04 0.28 0.14 -0.55 8.40 8.32 3k4xA1 ASP 338 HA 0.04 0.16 0.89 -0.75 4.63 4.97 3k4xA1 ASP 338 HB2 0.03 0.09 0.11 -0.04 2.71 2.90 3k4xA1 ASP 338 HB3 0.03 0.03 0.26 -0.04 2.70 2.98 3k4xA1 LEU 339 H 0.04 0.52 0.28 -0.55 8.37 8.67 3k4xA1 LEU 339 HA 0.03 0.01 0.23 -0.75 4.35 3.87 3k4xA1 LEU 339 HB2 0.05 0.19 0.14 -0.04 1.64 1.98 3k4xA1 LEU 339 HB3 0.04 0.00 0.07 -0.04 1.64 1.71 3k4xA1 LEU 339 HG 0.04 -0.01 -0.03 -0.04 1.64 1.60 3k4xA1 LEU 339 HD13 0.08 0.05 -0.23 -0.04 0.93 0.79 3k4xA1 LEU 339 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 3k4xA1 THR 340 H 0.02 0.08 -0.32 -0.55 8.28 7.51 3k4xA1 THR 340 HA 0.00 0.15 0.55 -0.75 4.39 4.35 3k4xA1 THR 340 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 3k4xA1 THR 340 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 3k4xA1 SER 341 H 0.01 0.09 -0.02 -0.55 8.46 7.99 3k4xA1 SER 341 HA -0.00 0.10 0.46 -0.75 4.49 4.29 3k4xA1 SER 341 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 3k4xA1 SER 341 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 3k4xA1 LEU 342 H 0.01 0.51 -0.20 -0.55 8.37 8.15 3k4xA1 LEU 342 HA 0.01 0.03 0.35 -0.75 4.35 3.99 3k4xA1 LEU 342 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 3k4xA1 LEU 342 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 3k4xA1 LEU 342 HG -0.02 0.02 -0.28 -0.04 1.64 1.32 3k4xA1 LEU 342 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3k4xA1 LEU 342 HD23 -0.11 -0.00 -0.12 -0.04 0.89 0.62 3k4xA1 SER 343 H -0.02 0.50 -0.24 -0.55 8.46 8.15 3k4xA1 SER 343 HA -0.04 -0.01 0.29 -0.75 4.49 3.98 3k4xA1 SER 343 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 3k4xA1 SER 343 HB3 -0.03 0.01 0.07 -0.04 3.93 3.93 3k4xA1 LYS 344 H -0.03 0.27 -0.53 -0.55 8.42 7.57 3k4xA1 LYS 344 HA -0.06 0.06 0.45 -0.75 4.32 4.01 3k4xA1 LYS 344 HB2 -0.03 0.20 0.12 -0.04 1.87 2.11 3k4xA1 LYS 344 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.61 3k4xA1 LYS 344 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 3k4xA1 LYS 344 HG3 -0.02 0.22 0.05 -0.04 1.46 1.66 3k4xA1 LYS 344 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 3k4xA1 LYS 344 HD3 -0.02 0.10 0.01 -0.04 1.68 1.72 3k4xA1 LYS 344 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 3k4xA1 LYS 344 HE3 -0.01 -0.06 -0.13 -0.04 2.99 2.75 3k4xA1 ILE 345 H -0.07 0.36 -0.15 -0.55 8.25 7.85 3k4xA1 ILE 345 HA -0.38 0.05 0.41 -0.75 4.18 3.51 3k4xA1 ILE 345 HB -0.03 0.11 0.10 -0.04 1.89 2.03 3k4xA1 ILE 345 HG12 -0.07 -0.03 -0.09 -0.04 1.49 1.26 3k4xA1 ILE 345 HG13 -0.04 0.12 -0.01 -0.04 1.21 1.25 3k4xA1 ILE 345 HG23 -0.22 -0.02 -0.14 -0.04 0.93 0.50 3k4xA1 ILE 345 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.74 3k4xA1 LEU 346 H -0.03 0.50 -0.15 -0.55 8.37 8.15 3k4xA1 LEU 346 HA 0.21 0.03 0.27 -0.75 4.35 4.10 3k4xA1 LEU 346 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.64 3k4xA1 LEU 346 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.53 3k4xA1 LEU 346 HG -0.00 -0.04 -0.17 -0.04 1.64 1.39 3k4xA1 LEU 346 HD13 0.35 -0.02 -0.11 -0.04 0.93 1.11 3k4xA1 LEU 346 HD23 0.17 0.06 -0.12 -0.04 0.89 0.96 3k4xA1 ARG 347 H -0.16 0.26 -1.14 -0.55 8.46 6.88 3k4xA1 ARG 347 HA -0.09 -0.01 0.24 -0.75 4.34 3.73 3k4xA1 ARG 347 HB2 -0.13 0.45 0.10 -0.04 1.90 2.28 3k4xA1 ARG 347 HB3 -0.12 -0.11 -0.08 -0.04 1.80 1.45 3k4xA1 ARG 347 HG2 -0.07 0.13 -0.01 -0.04 1.67 1.68 3k4xA1 ARG 347 HG3 -0.07 -0.05 0.02 -0.04 1.67 1.52 3k4xA1 ARG 347 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 3k4xA1 ARG 347 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 3k4xA1 CYS 348 H -0.39 0.48 -0.40 -0.55 8.50 7.64 3k4xA1 CYS 348 HA -0.21 0.18 0.72 -0.75 4.58 4.52 3k4xA1 CYS 348 HB2 -0.18 -0.03 -0.15 -0.04 2.97 2.57 3k4xA1 CYS 348 HB3 -0.12 -0.05 -0.09 -0.04 2.97 2.66 3k4xA1 GLY 349 H -0.45 -0.02 0.01 -0.55 8.43 7.42 3k4xA1 GLY 349 HA2 -0.14 0.10 0.35 -0.51 4.01 3.80 3k4xA1 GLY 349 HA3 -0.09 0.02 0.19 -0.51 4.01 3.62 3k4xA1 ASN 350 H -0.01 0.08 0.08 -0.55 8.53 8.14 3k4xA1 ASN 350 HA -0.01 0.30 0.98 -0.75 4.76 5.27 3k4xA1 ASN 350 HB2 0.04 -0.06 0.05 -0.04 2.88 2.88 3k4xA1 ASN 350 HB3 0.02 -0.06 0.10 -0.04 2.79 2.80 3k4xA1 ASN 350 HD21 0.02 0.05 -0.03 -0.04 7.03 7.02 3k4xA1 ASN 350 HD22 0.03 -0.08 0.01 -0.04 7.74 7.65 3k4xA1 ASN 351 H 0.01 0.22 0.13 -0.55 8.53 8.34 3k4xA1 ASN 351 HA 0.05 0.20 0.34 -0.75 4.76 4.59 3k4xA1 ASN 351 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 3k4xA1 ASN 351 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 3k4xA1 ASN 351 HD21 -0.02 0.08 -0.01 -0.04 7.03 7.04 3k4xA1 ASN 351 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 3k4xA1 THR 352 H 0.03 0.02 -0.16 -0.55 8.28 7.63 3k4xA1 THR 352 HA 0.04 0.09 0.55 -0.75 4.39 4.32 3k4xA1 THR 352 HB 0.03 0.07 0.13 -0.04 4.32 4.51 3k4xA1 THR 352 HG23 0.02 -0.00 0.01 -0.04 1.22 1.20 3k4xA1 ASP 353 H 0.09 0.08 -0.53 -0.55 8.40 7.49 3k4xA1 ASP 353 HA 0.08 0.11 0.38 -0.75 4.63 4.45 3k4xA1 ASP 353 HB2 0.25 0.17 -0.05 -0.04 2.71 3.04 3k4xA1 ASP 353 HB3 0.19 -0.02 -0.17 -0.04 2.70 2.66 3k4xA1 THR 354 H 0.08 0.73 0.34 -0.55 8.28 8.88 3k4xA1 THR 354 HA 0.07 0.26 0.69 -0.75 4.39 4.65 3k4xA1 THR 354 HB 0.04 0.01 0.27 -0.04 4.32 4.60 3k4xA1 THR 354 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 3k4xA1 LEU 355 H 0.08 0.24 0.17 -0.55 8.37 8.31 3k4xA1 LEU 355 HA -0.29 0.21 0.79 -0.75 4.35 4.31 3k4xA1 LEU 355 HB2 -0.12 0.02 0.01 -0.04 1.64 1.51 3k4xA1 LEU 355 HB3 0.10 -0.08 0.12 -0.04 1.64 1.74 3k4xA1 LEU 355 HG -0.09 0.00 -0.27 -0.04 1.64 1.24 3k4xA1 LEU 355 HD13 -0.77 -0.02 -0.07 -0.04 0.93 0.03 3k4xA1 LEU 355 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 3k4xA1 THR 356 H -0.21 0.19 0.26 -0.55 8.28 7.97 3k4xA1 THR 356 HA -0.08 0.37 1.02 -0.75 4.39 4.95 3k4xA1 THR 356 HB -0.08 -0.05 0.12 -0.04 4.32 4.27 3k4xA1 THR 356 HG23 -0.10 -0.02 -0.23 -0.04 1.22 0.83 3k4xA1 LEU 357 H -0.14 0.43 0.26 -0.55 8.37 8.38 3k4xA1 LEU 357 HA -0.12 0.33 1.12 -0.75 4.35 4.92 3k4xA1 LEU 357 HB2 -0.15 -0.09 0.22 -0.04 1.64 1.57 3k4xA1 LEU 357 HB3 -0.14 0.04 0.02 -0.04 1.64 1.52 3k4xA1 LEU 357 HG -0.12 0.06 -0.09 -0.04 1.64 1.45 3k4xA1 LEU 357 HD13 -0.35 -0.01 -0.07 -0.04 0.93 0.45 3k4xA1 LEU 357 HD23 -0.27 0.02 -0.21 -0.04 0.89 0.39 3k4xA1 ILE 358 H -0.08 0.60 0.34 -0.55 8.25 8.56 3k4xA1 ILE 358 HA -0.11 0.40 1.04 -0.75 4.18 4.75 3k4xA1 ILE 358 HB -0.05 -0.05 0.14 -0.04 1.89 1.89 3k4xA1 ILE 358 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.35 3k4xA1 ILE 358 HG13 -0.09 0.01 -0.06 -0.04 1.21 1.02 3k4xA1 ILE 358 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.80 3k4xA1 ILE 358 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.64 3k4xA1 ALA 359 H -0.09 0.47 0.28 -0.55 8.40 8.52 3k4xA1 ALA 359 HA -0.04 -0.01 0.67 -0.75 4.34 4.22 3k4xA1 ALA 359 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33 3k4xA1 ASP 360 H -0.01 0.08 0.13 -0.55 8.40 8.05 3k4xA1 ASP 360 HA -0.00 0.14 0.58 -0.75 4.63 4.59 3k4xA1 ASP 360 HB2 0.01 -0.09 0.09 -0.04 2.71 2.68 3k4xA1 ASP 360 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 3k4xA1 ASN 361 H 0.05 0.07 0.11 -0.55 8.53 8.21 3k4xA1 ASN 361 HA 0.32 0.10 0.32 -0.75 4.76 4.75 3k4xA1 ASN 361 HB2 0.02 -0.10 0.15 -0.04 2.88 2.91 3k4xA1 ASN 361 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 3k4xA1 ASN 361 HD21 0.01 0.00 0.03 -0.04 7.03 7.04 3k4xA1 ASN 361 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.71 3k4xA1 THR 362 H 0.03 0.02 -0.10 -0.55 8.28 7.68 3k4xA1 THR 362 HA 0.03 0.25 0.87 -0.75 4.39 4.79 3k4xA1 THR 362 HB 0.01 0.05 0.03 -0.04 4.32 4.37 3k4xA1 THR 362 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 3k4xA1 PRO 363 HA 0.01 -0.11 0.30 -0.51 4.44 4.14 3k4xA1 PRO 363 HB2 0.02 0.00 0.10 -0.04 2.28 2.36 3k4xA1 PRO 363 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 3k4xA1 PRO 363 HG2 0.03 -0.05 0.05 -0.04 2.03 2.01 3k4xA1 PRO 363 HG3 0.02 0.27 0.01 -0.04 2.03 2.29 3k4xA1 PRO 363 HD2 0.04 0.01 0.18 -0.04 3.68 3.87 3k4xA1 PRO 363 HD3 0.06 0.69 0.26 -0.04 3.65 4.63 3k4xA1 ASP 364 H 0.01 0.09 0.31 -0.55 8.40 8.27 3k4xA1 ASP 364 HA 0.02 0.18 0.84 -0.75 4.63 4.91 3k4xA1 ASP 364 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 3k4xA1 ASP 364 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 3k4xA1 SER 365 H 0.01 0.13 0.19 -0.55 8.46 8.24 3k4xA1 SER 365 HA 0.02 0.07 0.71 -0.75 4.49 4.54 3k4xA1 SER 365 HB2 0.02 0.17 -0.18 -0.04 3.95 3.93 3k4xA1 SER 365 HB3 0.02 0.05 -0.20 -0.04 3.93 3.76 3k4xA1 ILE 366 H 0.02 0.61 0.33 -0.55 8.25 8.66 3k4xA1 ILE 366 HA -0.01 0.26 1.09 -0.75 4.18 4.76 3k4xA1 ILE 366 HB -0.01 -0.02 0.00 -0.04 1.89 1.82 3k4xA1 ILE 366 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.25 3k4xA1 ILE 366 HG13 -0.05 0.18 0.03 -0.04 1.21 1.33 3k4xA1 ILE 366 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 3k4xA1 ILE 366 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.63 3k4xA1 ILE 367 H -0.03 0.65 0.33 -0.55 8.25 8.65 3k4xA1 ILE 367 HA 0.03 0.27 1.29 -0.75 4.18 5.02 3k4xA1 ILE 367 HB -0.02 -0.06 0.19 -0.04 1.89 1.95 3k4xA1 ILE 367 HG12 0.02 0.04 -0.07 -0.04 1.49 1.43 3k4xA1 ILE 367 HG13 -0.00 -0.03 -0.20 -0.04 1.21 0.94 3k4xA1 ILE 367 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 3k4xA1 ILE 367 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 3k4xA1 LEU 368 H 0.08 0.48 0.33 -0.55 8.37 8.71 3k4xA1 LEU 368 HA -0.11 0.41 1.13 -0.75 4.35 5.03 3k4xA1 LEU 368 HB2 0.15 -0.04 0.16 -0.04 1.64 1.87 3k4xA1 LEU 368 HB3 -0.26 0.00 0.00 -0.04 1.64 1.34 3k4xA1 LEU 368 HG -0.07 0.02 -0.14 -0.04 1.64 1.41 3k4xA1 LEU 368 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 3k4xA1 LEU 368 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 3k4xA1 LEU 369 H -0.15 0.52 0.39 -0.55 8.37 8.58 3k4xA1 LEU 369 HA 0.05 0.14 1.10 -0.75 4.35 4.88 3k4xA1 LEU 369 HB2 -0.03 -0.03 -0.03 -0.04 1.64 1.52 3k4xA1 LEU 369 HB3 -0.06 -0.05 0.20 -0.04 1.64 1.70 3k4xA1 LEU 369 HG 0.00 0.06 -0.24 -0.04 1.64 1.42 3k4xA1 LEU 369 HD13 0.02 0.02 -0.08 -0.04 0.93 0.86 3k4xA1 LEU 369 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3k4xA1 PHE 370 H 0.34 0.63 0.46 -0.55 8.34 9.21 3k4xA1 PHE 370 HA 0.07 0.26 0.77 -0.75 4.62 4.97 3k4xA1 PHE 370 HB2 0.14 0.08 0.24 -0.04 3.15 3.56 3k4xA1 PHE 370 HB3 0.08 -0.19 0.02 -0.04 3.06 2.94 3k4xA1 PHE 370 HD2 0.22 0.01 -0.06 -0.04 7.28 7.41 3k4xA1 PHE 370 HE2 0.02 -0.05 -0.15 -0.04 7.38 7.17 3k4xA1 PHE 370 HZ -0.03 -0.08 -0.19 -0.04 7.32 6.98 3k4xA1 GLU 371 H 0.13 0.32 0.23 -0.55 8.60 8.74 3k4xA1 GLU 371 HA 0.09 0.14 0.94 -0.75 4.29 4.71 3k4xA1 GLU 371 HB2 0.04 -0.06 0.19 -0.04 2.09 2.22 3k4xA1 GLU 371 HB3 0.04 0.11 0.08 -0.04 1.99 2.17 3k4xA1 GLU 371 HG2 0.04 0.05 -0.12 -0.04 2.34 2.27 3k4xA1 GLU 371 HG3 0.03 0.08 -0.48 -0.04 2.34 1.93 3k4xA1 ASP 372 H 0.06 0.36 0.13 -0.55 8.40 8.40 3k4xA1 ASP 372 HA 0.05 -0.06 0.41 -0.75 4.63 4.27 3k4xA1 ASP 372 HB2 0.02 0.25 0.16 -0.04 2.71 3.10 3k4xA1 ASP 372 HB3 0.01 -0.24 0.19 -0.04 2.70 2.62 3k4xA1 THR 373 H 0.02 0.03 0.15 -0.55 8.28 7.93 3k4xA1 THR 373 HA 0.01 0.18 0.54 -0.75 4.39 4.37 3k4xA1 THR 373 HB 0.00 0.02 0.05 -0.04 4.32 4.35 3k4xA1 THR 373 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 3k4xA1 LYS 374 H -0.01 -0.05 -0.08 -0.55 8.42 7.72 3k4xA1 LYS 374 HA -0.05 0.11 0.65 -0.75 4.32 4.27 3k4xA1 LYS 374 HB2 -0.06 -0.02 0.13 -0.04 1.87 1.88 3k4xA1 LYS 374 HB3 -0.11 -0.15 -0.00 -0.04 1.79 1.48 3k4xA1 LYS 374 HG2 -0.16 0.03 0.04 -0.04 1.46 1.33 3k4xA1 LYS 374 HG3 -0.14 0.01 0.07 -0.04 1.46 1.36 3k4xA1 LYS 374 HD2 -0.04 0.03 -0.15 -0.04 1.69 1.49 3k4xA1 LYS 374 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.57 3k4xA1 LYS 374 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 3k4xA1 LYS 374 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 3k4xA1 LYS 375 H -0.05 0.11 0.15 -0.55 8.42 8.07 3k4xA1 LYS 375 HA -0.01 0.19 0.31 -0.75 4.32 4.06 3k4xA1 LYS 375 HB2 -0.04 -0.08 0.15 -0.04 1.87 1.87 3k4xA1 LYS 375 HB3 -0.03 0.03 -0.06 -0.04 1.79 1.69 3k4xA1 LYS 375 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 3k4xA1 LYS 375 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3k4xA1 LYS 375 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 3k4xA1 LYS 375 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 3k4xA1 LYS 375 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3k4xA1 LYS 375 HE3 -0.00 0.08 -0.09 -0.04 2.99 2.93 3k4xA1 ASP 376 H -0.09 -0.10 -0.32 -0.55 8.40 7.35 3k4xA1 ASP 376 HA -0.02 0.11 0.29 -0.75 4.63 4.26 3k4xA1 ASP 376 HB2 -0.13 -0.04 0.06 -0.04 2.71 2.56 3k4xA1 ASP 376 HB3 -0.03 0.06 0.04 -0.04 2.70 2.74 3k4xA1 ARG 377 H -0.03 -0.03 -0.13 -0.55 8.46 7.72 3k4xA1 ARG 377 HA 0.05 0.10 0.45 -0.75 4.34 4.18 3k4xA1 ARG 377 HB2 0.01 -0.09 0.12 -0.04 1.90 1.90 3k4xA1 ARG 377 HB3 0.03 -0.09 0.09 -0.04 1.80 1.79 3k4xA1 ARG 377 HG2 0.07 0.07 0.05 -0.04 1.67 1.82 3k4xA1 ARG 377 HG3 0.06 -0.05 0.01 -0.04 1.67 1.65 3k4xA1 ARG 377 HD2 0.04 -0.12 -0.09 -0.04 3.22 3.02 3k4xA1 ARG 377 HD3 0.06 0.09 -0.31 -0.04 3.22 3.01 3k4xA1 ILE 378 H 0.05 0.40 0.39 -0.55 8.25 8.55 3k4xA1 ILE 378 HA 0.06 0.17 1.02 -0.75 4.18 4.67 3k4xA1 ILE 378 HB 0.03 0.06 0.20 -0.04 1.89 2.14 3k4xA1 ILE 378 HG12 0.02 0.12 -0.55 -0.04 1.49 1.04 3k4xA1 ILE 378 HG13 0.02 -0.06 -0.05 -0.04 1.21 1.08 3k4xA1 ILE 378 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.89 3k4xA1 ILE 378 HD13 0.03 0.02 0.07 -0.04 0.88 0.96 3k4xA1 ALA 379 H 0.10 0.62 0.30 -0.55 8.40 8.87 3k4xA1 ALA 379 HA -0.03 0.15 0.86 -0.75 4.34 4.56 3k4xA1 ALA 379 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.40 3k4xA1 GLU 380 H -0.14 0.61 0.41 -0.55 8.60 8.93 3k4xA1 GLU 380 HA 0.13 0.26 1.32 -0.75 4.29 5.25 3k4xA1 GLU 380 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 3k4xA1 GLU 380 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 3k4xA1 GLU 380 HG2 -0.04 0.02 0.08 -0.04 2.34 2.36 3k4xA1 GLU 380 HG3 -0.06 -0.07 -0.10 -0.04 2.34 2.07 3k4xA1 TYR 381 H 0.25 0.78 0.48 -0.55 8.29 9.26 3k4xA1 TYR 381 HA 0.07 0.17 1.16 -0.75 4.56 5.20 3k4xA1 TYR 381 HB2 0.17 -0.05 0.12 -0.04 3.06 3.26 3k4xA1 TYR 381 HB3 0.09 0.04 0.13 -0.04 2.98 3.20 3k4xA1 TYR 381 HD2 0.27 0.04 -0.08 -0.04 7.15 7.34 3k4xA1 TYR 381 HE2 -0.09 -0.02 -0.20 -0.04 6.85 6.50 3k4xA1 SER 382 H 0.16 0.81 0.43 -0.55 8.46 9.31 3k4xA1 SER 382 HA 0.07 0.29 1.17 -0.75 4.49 5.27 3k4xA1 SER 382 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.93 3k4xA1 SER 382 HB3 0.05 -0.10 0.22 -0.04 3.93 4.06 3k4xA1 LEU 383 H 0.05 0.69 0.36 -0.55 8.37 8.93 3k4xA1 LEU 383 HA 0.05 0.22 1.07 -0.75 4.35 4.94 3k4xA1 LEU 383 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 3k4xA1 LEU 383 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 3k4xA1 LEU 383 HG 0.03 0.11 -0.27 -0.04 1.64 1.47 3k4xA1 LEU 383 HD13 0.03 0.06 0.07 -0.04 0.93 1.05 3k4xA1 LEU 383 HD23 0.03 -0.05 -0.07 -0.04 0.89 0.76 3k4xA1 LYS 384 H 0.03 0.52 0.36 -0.55 8.42 8.78 3k4xA1 LYS 384 HA 0.03 0.02 0.68 -0.75 4.32 4.29 3k4xA1 LYS 384 HB2 0.03 -0.04 0.09 -0.04 1.87 1.90 3k4xA1 LYS 384 HB3 0.03 0.03 0.21 -0.04 1.79 2.02 3k4xA1 LYS 384 HG2 0.02 0.09 0.14 -0.04 1.46 1.67 3k4xA1 LYS 384 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 3k4xA1 LYS 384 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 3k4xA1 LYS 384 HD3 0.02 0.11 -0.49 -0.04 1.68 1.28 3k4xA1 LYS 384 HE2 0.02 0.09 0.06 -0.04 2.99 3.12 3k4xA1 LYS 384 HE3 0.02 -0.08 0.02 -0.04 2.99 2.91 3k4xA1 LEU 385 H 0.02 0.37 0.41 -0.55 8.37 8.63 3k4xA1 LEU 385 HA 0.03 0.08 0.63 -0.75 4.35 4.34 3k4xA1 LEU 385 HB2 0.03 0.10 -0.02 -0.04 1.64 1.70 3k4xA1 LEU 385 HB3 0.04 0.00 0.15 -0.04 1.64 1.79 3k4xA1 LEU 385 HG 0.02 -0.13 -0.01 -0.04 1.64 1.48 3k4xA1 LEU 385 HD13 0.02 0.00 -0.21 -0.04 0.93 0.70 3k4xA1 LEU 385 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 3k4xA1 MET 386 H 0.04 0.66 0.21 -0.55 8.47 8.84 3k4xA1 MET 386 HA 0.03 0.18 0.68 -0.75 4.52 4.64 3k4xA1 MET 386 HB2 0.04 -0.11 -0.32 -0.04 2.15 1.72 3k4xA1 MET 386 HB3 0.03 -0.05 -0.03 -0.04 2.03 1.94 3k4xA1 MET 386 HG2 0.03 0.09 -0.11 -0.04 2.63 2.59 3k4xA1 MET 386 HG3 0.03 -0.10 -0.25 -0.04 2.56 2.20 3k4xA1 MET 386 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3k4xA1 ASP 387 H 0.02 0.18 0.07 -0.55 8.40 8.13 3k4xA1 ASP 387 HA 0.03 0.19 0.91 -0.75 4.63 5.01 3k4xA1 ASP 387 HB2 0.02 0.06 -0.02 -0.04 2.71 2.72 3k4xA1 ASP 387 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 3k4xA1 ILE 388 H 0.03 0.27 0.06 -0.55 8.25 8.05 3k4xA1 ILE 388 HA 0.02 0.19 0.94 -0.75 4.18 4.57 3k4xA1 ILE 388 HB 0.02 -0.04 -0.13 -0.04 1.89 1.70 3k4xA1 ILE 388 HG12 0.02 0.11 -0.34 -0.04 1.49 1.25 3k4xA1 ILE 388 HG13 0.03 -0.14 -0.57 -0.04 1.21 0.49 3k4xA1 ILE 388 HG23 0.02 0.07 -0.06 -0.04 0.93 0.91 3k4xA1 ILE 388 HD13 0.03 0.01 -0.34 -0.04 0.88 0.54 3k4xA1 ASP 389 H 0.02 0.18 0.14 -0.55 8.40 8.19 3k4xA1 ASP 389 HA 0.02 0.09 0.77 -0.75 4.63 4.76 3k4xA1 ASP 389 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 3k4xA1 ASP 389 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 3k4xA1 ALA 390 H 0.02 0.06 0.18 -0.55 8.40 8.12 3k4xA1 ALA 390 HA 0.01 0.16 0.54 -0.75 4.34 4.29 3k4xA1 ALA 390 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 3k4xA1 ASP 391 H 0.05 -0.04 0.08 -0.55 8.40 7.94 3k4xA1 ASP 391 HA 0.08 -0.07 0.41 -0.75 4.63 4.30 3k4xA1 ASP 391 HB2 0.09 -0.02 0.06 -0.04 2.71 2.80 3k4xA1 ASP 391 HB3 0.20 0.03 0.02 -0.04 2.70 2.92 3k4xA1 PHE 392 H 0.16 0.22 0.16 -0.55 8.34 8.33 3k4xA1 PHE 392 HA -0.00 -0.04 0.44 -0.75 4.62 4.26 3k4xA1 PHE 392 HB2 -0.00 -0.03 0.05 -0.04 3.15 3.12 3k4xA1 PHE 392 HB3 -0.00 0.06 0.05 -0.04 3.06 3.13 3k4xA1 PHE 392 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.09 3k4xA1 PHE 392 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 3k4xA1 PHE 392 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 3k4xA1 LEU 393 H -0.84 0.19 0.11 -0.55 8.37 7.29 3k4xA1 LEU 393 HA -0.24 0.18 0.87 -0.75 4.35 4.41 3k4xA1 LEU 393 HB2 -0.14 0.11 -0.25 -0.04 1.64 1.32 3k4xA1 LEU 393 HB3 -0.22 -0.04 -0.01 -0.04 1.64 1.34 3k4xA1 LEU 393 HG -0.15 0.02 -0.04 -0.04 1.64 1.42 3k4xA1 LEU 393 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.69 3k4xA1 LEU 393 HD23 -0.16 -0.01 -0.36 -0.04 0.89 0.31 3k4xA1 LYS 394 H -0.18 0.30 0.09 -0.55 8.42 8.08 3k4xA1 LYS 394 HA -0.19 0.12 0.74 -0.75 4.32 4.24 3k4xA1 LYS 394 HB2 -0.13 0.02 -0.23 -0.04 1.87 1.49 3k4xA1 LYS 394 HB3 0.07 0.01 0.01 -0.04 1.79 1.84 3k4xA1 LYS 394 HG2 0.10 -0.01 -0.11 -0.04 1.46 1.40 3k4xA1 LYS 394 HG3 0.00 -0.01 -0.32 -0.04 1.46 1.08 3k4xA1 LYS 394 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 3k4xA1 LYS 394 HD3 -0.05 0.01 0.05 -0.04 1.68 1.65 3k4xA1 LYS 394 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 3k4xA1 LYS 394 HE3 0.21 -0.02 -0.05 -0.04 2.99 3.09 3k4xA1 ILE 395 H -0.09 0.19 0.03 -0.55 8.25 7.84 3k4xA1 ILE 395 HA -0.11 0.19 1.00 -0.75 4.18 4.51 3k4xA1 ILE 395 HB -0.06 -0.03 0.10 -0.04 1.89 1.86 3k4xA1 ILE 395 HG12 -0.29 0.07 -0.22 -0.04 1.49 1.02 3k4xA1 ILE 395 HG13 -0.16 -0.09 -0.23 -0.04 1.21 0.69 3k4xA1 ILE 395 HG23 -0.08 0.04 -0.13 -0.04 0.93 0.72 3k4xA1 ILE 395 HD13 -0.23 0.01 -0.11 -0.04 0.88 0.51 3k4xA1 GLU 396 H -0.04 0.17 0.05 -0.55 8.60 8.24 3k4xA1 GLU 396 HA -0.01 0.03 0.43 -0.75 4.29 3.98 3k4xA1 GLU 396 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.10 3k4xA1 GLU 396 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 3k4xA1 GLU 396 HG2 -0.01 0.11 -0.03 -0.04 2.34 2.37 3k4xA1 GLU 396 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 3k4xA1 GLU 397 H -0.01 0.08 0.12 -0.55 8.60 8.24 3k4xA1 GLU 397 HA 0.01 0.05 0.41 -0.75 4.29 4.01 3k4xA1 GLU 397 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 3k4xA1 GLU 397 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 3k4xA1 GLU 397 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 3k4xA1 GLU 397 HG3 -0.00 -0.05 0.11 -0.04 2.34 2.36 3k4xA1 LEU 398 H 0.02 0.15 0.17 -0.55 8.37 8.17 3k4xA1 LEU 398 HA -0.14 0.11 0.72 -0.75 4.35 4.29 3k4xA1 LEU 398 HB2 0.10 -0.03 0.08 -0.04 1.64 1.75 3k4xA1 LEU 398 HB3 -0.38 0.00 -0.07 -0.04 1.64 1.16 3k4xA1 LEU 398 HG 0.04 0.29 0.00 -0.04 1.64 1.93 3k4xA1 LEU 398 HD13 0.27 -0.01 -0.03 -0.04 0.93 1.13 3k4xA1 LEU 398 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 3k4xA1 GLN 399 H -0.22 0.19 0.14 -0.55 8.47 8.04 3k4xA1 GLN 399 HA -0.07 0.17 0.87 -0.75 4.36 4.58 3k4xA1 GLN 399 HB2 -0.09 -0.03 0.06 -0.04 2.15 2.05 3k4xA1 GLN 399 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.96 3k4xA1 GLN 399 HG2 -0.03 0.04 -0.13 -0.04 2.40 2.24 3k4xA1 GLN 399 HG3 -0.06 0.01 -0.23 -0.04 2.39 2.07 3k4xA1 GLN 399 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 3k4xA1 GLN 399 HE22 -0.02 -0.00 -0.09 -0.04 7.69 7.54 3k4xA1 TYR 400 H 0.09 0.22 0.10 -0.55 8.29 8.14 3k4xA1 TYR 400 HA -0.02 0.09 0.87 -0.75 4.56 4.74 3k4xA1 TYR 400 HB2 -0.06 0.02 -0.07 -0.04 3.06 2.91 3k4xA1 TYR 400 HB3 -0.06 0.06 -0.20 -0.04 2.98 2.74 3k4xA1 TYR 400 HD2 -0.05 -0.06 -0.34 -0.04 7.15 6.66 3k4xA1 TYR 400 HE2 -0.01 0.26 -0.13 -0.04 6.85 6.92 3k4xA1 ASP 401 H 0.08 0.18 0.29 -0.55 8.40 8.40 3k4xA1 ASP 401 HA 0.01 0.08 0.61 -0.75 4.63 4.58 3k4xA1 ASP 401 HB2 0.02 0.08 0.28 -0.04 2.71 3.05 3k4xA1 ASP 401 HB3 0.00 0.10 0.12 -0.04 2.70 2.88 3k4xA1 SER 402 H 0.03 0.51 0.32 -0.55 8.46 8.76 3k4xA1 SER 402 HA -0.02 0.18 1.07 -0.75 4.49 4.96 3k4xA1 SER 402 HB2 -0.04 0.00 0.09 -0.04 3.95 3.97 3k4xA1 SER 402 HB3 -0.05 -0.03 -0.04 -0.04 3.93 3.77 3k4xA1 THR 403 H -0.06 0.24 -0.05 -0.55 8.28 7.86 3k4xA1 THR 403 HA -0.16 0.31 1.01 -0.75 4.39 4.79 3k4xA1 THR 403 HB -0.08 0.00 0.15 -0.04 4.32 4.35 3k4xA1 THR 403 HG23 -0.15 -0.01 -0.19 -0.04 1.22 0.83 3k4xA1 LEU 404 H -0.18 0.60 0.28 -0.55 8.37 8.52 3k4xA1 LEU 404 HA -0.10 0.21 0.97 -0.75 4.35 4.67 3k4xA1 LEU 404 HB2 -0.07 0.16 0.16 -0.04 1.64 1.85 3k4xA1 LEU 404 HB3 -0.08 -0.11 -0.05 -0.04 1.64 1.36 3k4xA1 LEU 404 HG -0.14 -0.02 -0.14 -0.04 1.64 1.29 3k4xA1 LEU 404 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.76 3k4xA1 LEU 404 HD23 -0.13 0.03 -0.04 -0.04 0.89 0.70 3k4xA1 SER 405 H -0.10 0.55 0.32 -0.55 8.46 8.68 3k4xA1 SER 405 HA -0.16 0.37 0.84 -0.75 4.49 4.78 3k4xA1 SER 405 HB2 -0.12 -0.01 0.01 -0.04 3.95 3.79 3k4xA1 SER 405 HB3 -0.14 -0.02 -0.06 -0.04 3.93 3.67 3k4xA1 LEU 406 H -0.11 0.39 0.35 -0.55 8.37 8.45 3k4xA1 LEU 406 HA -0.07 0.33 0.73 -0.75 4.35 4.59 3k4xA1 LEU 406 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 3k4xA1 LEU 406 HB3 -0.01 0.04 -0.24 -0.04 1.64 1.39 3k4xA1 LEU 406 HG 0.05 0.03 -0.34 -0.04 1.64 1.35 3k4xA1 LEU 406 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.90 3k4xA1 LEU 406 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.64 3k4xA1 PRO 407 HA 0.02 0.31 0.72 -0.51 4.44 4.99 3k4xA1 PRO 407 HB2 0.04 -0.24 0.19 -0.04 2.28 2.23 3k4xA1 PRO 407 HB3 0.03 0.08 0.17 -0.04 2.02 2.26 3k4xA1 PRO 407 HG2 0.04 0.03 0.13 -0.04 2.03 2.19 3k4xA1 PRO 407 HG3 0.01 0.15 0.19 -0.04 2.03 2.35 3k4xA1 PRO 407 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 3k4xA1 PRO 407 HD3 -0.04 0.37 0.09 -0.04 3.65 4.03 3k4xA1 SER 408 H 0.07 0.64 0.37 -0.55 8.46 9.00 3k4xA1 SER 408 HA 0.18 0.01 0.30 -0.75 4.49 4.23 3k4xA1 SER 408 HB2 0.32 -0.06 0.00 -0.04 3.95 4.17 3k4xA1 SER 408 HB3 0.27 0.07 -0.20 -0.04 3.93 4.03 3k4xA1 SER 409 H 0.06 0.18 -0.20 -0.55 8.46 7.95 3k4xA1 SER 409 HA 0.02 0.12 0.40 -0.75 4.49 4.27 3k4xA1 SER 409 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 3k4xA1 SER 409 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 3k4xA1 GLU 410 H 0.05 0.26 -0.30 -0.55 8.60 8.07 3k4xA1 GLU 410 HA -0.01 0.07 0.52 -0.75 4.29 4.11 3k4xA1 GLU 410 HB2 0.03 -0.03 0.09 -0.04 2.09 2.15 3k4xA1 GLU 410 HB3 0.05 0.17 0.13 -0.04 1.99 2.30 3k4xA1 GLU 410 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 3k4xA1 GLU 410 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 3k4xA1 PHE 411 H 0.16 0.52 -0.07 -0.55 8.34 8.40 3k4xA1 PHE 411 HA -0.20 -0.01 0.34 -0.75 4.62 4.00 3k4xA1 PHE 411 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 3k4xA1 PHE 411 HB3 -0.01 0.10 0.01 -0.04 3.06 3.11 3k4xA1 PHE 411 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.08 3k4xA1 PHE 411 HE2 0.09 0.00 -0.16 -0.04 7.38 7.27 3k4xA1 PHE 411 HZ -0.02 -0.01 -0.13 -0.04 7.32 7.12 3k4xA1 SER 412 H 0.04 0.52 -0.37 -0.55 8.46 8.10 3k4xA1 SER 412 HA -0.22 0.02 0.39 -0.75 4.49 3.92 3k4xA1 SER 412 HB2 0.03 0.12 0.09 -0.04 3.95 4.14 3k4xA1 SER 412 HB3 -0.03 0.05 0.09 -0.04 3.93 4.00 3k4xA1 LYS 413 H -0.10 0.40 -0.25 -0.55 8.42 7.92 3k4xA1 LYS 413 HA -0.11 0.05 0.39 -0.75 4.32 3.89 3k4xA1 LYS 413 HB2 -0.07 0.11 0.16 -0.04 1.87 2.04 3k4xA1 LYS 413 HB3 -0.09 0.01 0.14 -0.04 1.79 1.80 3k4xA1 LYS 413 HG2 -0.10 -0.03 -0.11 -0.04 1.46 1.18 3k4xA1 LYS 413 HG3 -0.08 0.02 0.01 -0.04 1.46 1.36 3k4xA1 LYS 413 HD2 -0.07 -0.06 -0.06 -0.04 1.69 1.46 3k4xA1 LYS 413 HD3 -0.09 0.14 -0.03 -0.04 1.68 1.66 3k4xA1 LYS 413 HE2 -0.05 -0.08 -0.02 -0.04 2.99 2.81 3k4xA1 LYS 413 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 3k4xA1 ILE 414 H -0.21 0.57 -0.08 -0.55 8.25 7.97 3k4xA1 ILE 414 HA -0.17 -0.01 0.27 -0.75 4.18 3.52 3k4xA1 ILE 414 HB -0.59 0.11 0.05 -0.04 1.89 1.42 3k4xA1 ILE 414 HG12 -0.18 -0.06 -0.03 -0.04 1.49 1.18 3k4xA1 ILE 414 HG13 -0.20 0.28 0.03 -0.04 1.21 1.27 3k4xA1 ILE 414 HG23 -0.67 -0.02 -0.15 -0.04 0.93 0.05 3k4xA1 ILE 414 HD13 -0.38 -0.03 -0.11 -0.04 0.88 0.32 3k4xA1 VAL 415 H -0.46 0.48 -0.42 -0.55 8.24 7.29 3k4xA1 VAL 415 HA -0.25 -0.04 0.33 -0.75 4.13 3.41 3k4xA1 VAL 415 HB -0.41 0.15 0.08 -0.04 2.12 1.90 3k4xA1 VAL 415 HG13 -0.21 -0.01 -0.34 -0.04 0.97 0.37 3k4xA1 VAL 415 HG23 -0.90 0.04 -0.05 -0.04 0.95 -0.00 3k4xA1 ARG 416 H -0.19 0.65 -0.04 -0.55 8.46 8.32 3k4xA1 ARG 416 HA -0.11 -0.01 0.34 -0.75 4.34 3.80 3k4xA1 ARG 416 HB2 -0.12 0.08 0.15 -0.04 1.90 1.98 3k4xA1 ARG 416 HB3 -0.09 -0.03 -0.05 -0.04 1.80 1.58 3k4xA1 ARG 416 HG2 -0.10 -0.04 -0.01 -0.04 1.67 1.47 3k4xA1 ARG 416 HG3 -0.13 0.07 0.03 -0.04 1.67 1.60 3k4xA1 ARG 416 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 3k4xA1 ARG 416 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.01 3k4xA1 ASP 417 H -0.11 0.83 -0.16 -0.55 8.40 8.42 3k4xA1 ASP 417 HA -0.06 0.05 0.36 -0.75 4.63 4.23 3k4xA1 ASP 417 HB2 -0.02 0.02 0.04 -0.04 2.71 2.70 3k4xA1 ASP 417 HB3 0.05 -0.08 -0.08 -0.04 2.70 2.56 3k4xA1 LEU 418 H -0.05 0.63 -0.09 -0.55 8.37 8.32 3k4xA1 LEU 418 HA 0.07 0.01 0.35 -0.75 4.35 4.03 3k4xA1 LEU 418 HB2 -0.04 0.11 0.06 -0.04 1.64 1.73 3k4xA1 LEU 418 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.47 3k4xA1 LEU 418 HG -0.04 0.15 0.03 -0.04 1.64 1.74 3k4xA1 LEU 418 HD13 0.04 -0.05 -0.20 -0.04 0.93 0.68 3k4xA1 LEU 418 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.65 3k4xA1 SER 419 H -0.05 0.61 -0.32 -0.55 8.46 8.14 3k4xA1 SER 419 HA -0.02 -0.01 0.37 -0.75 4.49 4.08 3k4xA1 SER 419 HB2 -0.06 0.19 0.04 -0.04 3.95 4.08 3k4xA1 SER 419 HB3 -0.05 -0.09 -0.02 -0.04 3.93 3.73 3k4xA1 GLN 420 H -0.01 0.41 -0.62 -0.55 8.47 7.70 3k4xA1 GLN 420 HA -0.02 0.00 0.33 -0.75 4.36 3.92 3k4xA1 GLN 420 HB2 -0.00 0.12 0.04 -0.04 2.15 2.27 3k4xA1 GLN 420 HB3 -0.02 -0.13 0.02 -0.04 2.02 1.85 3k4xA1 GLN 420 HG2 -0.04 0.27 0.12 -0.04 2.40 2.70 3k4xA1 GLN 420 HG3 -0.06 -0.02 0.05 -0.04 2.39 2.32 3k4xA1 GLN 420 HE21 -0.06 -0.09 -0.06 -0.04 6.97 6.73 3k4xA1 GLN 420 HE22 -0.06 0.15 -0.05 -0.04 7.69 7.69 3k4xA1 LEU 421 H 0.03 0.43 -0.28 -0.55 8.37 8.00 3k4xA1 LEU 421 HA 0.03 0.06 0.58 -0.75 4.35 4.26 3k4xA1 LEU 421 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 3k4xA1 LEU 421 HB3 0.06 0.07 0.01 -0.04 1.64 1.73 3k4xA1 LEU 421 HG 0.11 0.07 -0.05 -0.04 1.64 1.73 3k4xA1 LEU 421 HD13 0.22 0.00 -0.25 -0.04 0.93 0.87 3k4xA1 LEU 421 HD23 0.07 -0.00 -0.22 -0.04 0.89 0.69 3k4xA1 SER 422 H 0.02 0.42 0.04 -0.55 8.46 8.39 3k4xA1 SER 422 HA 0.01 0.14 0.89 -0.75 4.49 4.78 3k4xA1 SER 422 HB2 0.02 -0.05 -0.57 -0.04 3.95 3.31 3k4xA1 SER 422 HB3 0.03 0.13 0.04 -0.04 3.93 4.08 3k4xA1 ASP 423 H 0.01 0.17 0.18 -0.55 8.40 8.21 3k4xA1 ASP 423 HA -0.01 0.22 0.78 -0.75 4.63 4.86 3k4xA1 ASP 423 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3k4xA1 ASP 423 HB3 -0.00 -0.06 0.20 -0.04 2.70 2.79 3k4xA1 SER 424 H 0.02 0.14 -0.14 -0.55 8.46 7.94 3k4xA1 SER 424 HA 0.06 0.16 1.01 -0.75 4.49 4.97 3k4xA1 SER 424 HB2 0.03 -0.00 0.06 -0.04 3.95 3.99 3k4xA1 SER 424 HB3 0.03 0.02 -0.06 -0.04 3.93 3.88 3k4xA1 ILE 425 H 0.11 0.67 0.31 -0.55 8.25 8.79 3k4xA1 ILE 425 HA 0.08 0.32 1.12 -0.75 4.18 4.95 3k4xA1 ILE 425 HB 0.15 -0.06 0.01 -0.04 1.89 1.95 3k4xA1 ILE 425 HG12 0.05 0.09 -0.20 -0.04 1.49 1.39 3k4xA1 ILE 425 HG13 0.04 -0.12 -0.34 -0.04 1.21 0.75 3k4xA1 ILE 425 HG23 0.19 0.00 -0.20 -0.04 0.93 0.88 3k4xA1 ILE 425 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3k4xA1 ASN 426 H 0.09 0.82 0.42 -0.55 8.53 9.31 3k4xA1 ASN 426 HA 0.06 0.24 1.20 -0.75 4.76 5.51 3k4xA1 ASN 426 HB2 0.01 -0.07 -0.07 -0.04 2.88 2.71 3k4xA1 ASN 426 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 3k4xA1 ASN 426 HD21 -0.05 -0.04 -0.31 -0.04 7.03 6.58 3k4xA1 ASN 426 HD22 -0.06 -0.09 -0.29 -0.04 7.74 7.26 3k4xA1 ILE 427 H 0.15 0.62 0.35 -0.55 8.25 8.82 3k4xA1 ILE 427 HA -0.15 0.22 1.00 -0.75 4.18 4.50 3k4xA1 ILE 427 HB 0.23 -0.03 0.11 -0.04 1.89 2.16 3k4xA1 ILE 427 HG12 0.19 0.02 -0.14 -0.04 1.49 1.52 3k4xA1 ILE 427 HG13 0.39 -0.02 -0.16 -0.04 1.21 1.38 3k4xA1 ILE 427 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.45 3k4xA1 ILE 427 HD13 0.31 -0.00 -0.13 -0.04 0.88 1.02 3k4xA1 MET 428 H -0.19 0.51 0.28 -0.55 8.47 8.51 3k4xA1 MET 428 HA -0.05 0.31 1.16 -0.75 4.52 5.19 3k4xA1 MET 428 HB2 -0.05 0.00 -0.08 -0.04 2.15 1.99 3k4xA1 MET 428 HB3 -0.07 -0.05 0.16 -0.04 2.03 2.03 3k4xA1 MET 428 HG2 -0.04 -0.04 -0.19 -0.04 2.63 2.32 3k4xA1 MET 428 HG3 -0.03 0.03 0.03 -0.04 2.56 2.54 3k4xA1 MET 428 HE3 -0.02 0.00 -0.10 -0.04 2.10 1.94 3k4xA1 ILE 429 H -0.05 0.70 0.35 -0.55 8.25 8.70 3k4xA1 ILE 429 HA -0.07 0.35 1.22 -0.75 4.18 4.93 3k4xA1 ILE 429 HB -0.04 -0.11 0.24 -0.04 1.89 1.94 3k4xA1 ILE 429 HG12 -0.07 -0.02 -0.30 -0.04 1.49 1.05 3k4xA1 ILE 429 HG13 -0.06 -0.03 -0.10 -0.04 1.21 0.98 3k4xA1 ILE 429 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 3k4xA1 ILE 429 HD13 -0.12 0.04 -0.11 -0.04 0.88 0.66 3k4xA1 THR 430 H -0.04 0.57 0.23 -0.55 8.28 8.50 3k4xA1 THR 430 HA -0.02 0.13 0.88 -0.75 4.39 4.63 3k4xA1 THR 430 HB -0.01 -0.04 0.09 -0.04 4.32 4.31 3k4xA1 THR 430 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 3k4xA1 LYS 431 H -0.01 0.12 0.08 -0.55 8.42 8.06 3k4xA1 LYS 431 HA -0.01 -0.02 0.35 -0.75 4.32 3.89 3k4xA1 LYS 431 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3k4xA1 LYS 431 HB3 -0.01 0.00 0.15 -0.04 1.79 1.89 3k4xA1 LYS 431 HG2 -0.00 0.05 -0.26 -0.04 1.46 1.21 3k4xA1 LYS 431 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.41 3k4xA1 LYS 431 HD2 -0.00 0.00 0.01 -0.04 1.69 1.65 3k4xA1 LYS 431 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 3k4xA1 LYS 431 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 3k4xA1 LYS 431 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3k4xA1 GLU 432 H -0.01 0.07 0.24 -0.55 8.60 8.36 3k4xA1 GLU 432 HA 0.01 -0.02 0.39 -0.75 4.29 3.91 3k4xA1 GLU 432 HB2 0.01 0.19 0.05 -0.04 2.09 2.30 3k4xA1 GLU 432 HB3 0.02 0.01 0.25 -0.04 1.99 2.23 3k4xA1 GLU 432 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 3k4xA1 GLU 432 HG3 0.00 -0.10 -0.17 -0.04 2.34 2.03 3k4xA1 THR 433 H -0.01 0.43 -0.04 -0.55 8.28 8.11 3k4xA1 THR 433 HA 0.01 0.16 0.66 -0.75 4.39 4.47 3k4xA1 THR 433 HB -0.01 -0.16 -0.20 -0.04 4.32 3.91 3k4xA1 THR 433 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 3k4xA1 ILE 434 H 0.01 0.54 0.19 -0.55 8.25 8.44 3k4xA1 ILE 434 HA -0.11 0.28 1.10 -0.75 4.18 4.70 3k4xA1 ILE 434 HB 0.05 -0.03 0.16 -0.04 1.89 2.03 3k4xA1 ILE 434 HG12 -0.05 0.02 -0.14 -0.04 1.49 1.27 3k4xA1 ILE 434 HG13 -0.00 -0.07 -0.34 -0.04 1.21 0.75 3k4xA1 ILE 434 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 3k4xA1 ILE 434 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.68 3k4xA1 LYS 435 H -0.16 0.68 0.30 -0.55 8.42 8.68 3k4xA1 LYS 435 HA -0.00 0.31 1.22 -0.75 4.32 5.09 3k4xA1 LYS 435 HB2 -0.02 -0.03 -0.09 -0.04 1.87 1.68 3k4xA1 LYS 435 HB3 -0.05 -0.06 0.13 -0.04 1.79 1.77 3k4xA1 LYS 435 HG2 -0.01 0.01 -0.34 -0.04 1.46 1.08 3k4xA1 LYS 435 HG3 0.01 0.07 -0.13 -0.04 1.46 1.37 3k4xA1 LYS 435 HD2 -0.00 -0.00 -0.11 -0.04 1.69 1.53 3k4xA1 LYS 435 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 3k4xA1 LYS 435 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.82 3k4xA1 LYS 435 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3k4xA1 PHE 436 H 0.25 0.65 0.42 -0.55 8.34 9.11 3k4xA1 PHE 436 HA 0.04 0.27 1.01 -0.75 4.62 5.18 3k4xA1 PHE 436 HB2 -0.00 -0.08 0.21 -0.04 3.15 3.24 3k4xA1 PHE 436 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 3k4xA1 PHE 436 HD2 0.07 0.08 -0.03 -0.04 7.28 7.36 3k4xA1 PHE 436 HE2 0.22 -0.01 -0.11 -0.04 7.38 7.43 3k4xA1 PHE 436 HZ 0.19 -0.01 -0.13 -0.04 7.32 7.33 3k4xA1 VAL 437 H 0.12 0.45 0.40 -0.55 8.24 8.66 3k4xA1 VAL 437 HA 0.03 0.30 1.18 -0.75 4.13 4.89 3k4xA1 VAL 437 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 3k4xA1 VAL 437 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 3k4xA1 VAL 437 HG23 0.01 0.00 -0.32 -0.04 0.95 0.60 3k4xA1 ALA 438 H 0.01 0.69 0.42 -0.55 8.40 8.97 3k4xA1 ALA 438 HA 0.04 0.18 0.89 -0.75 4.34 4.69 3k4xA1 ALA 438 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 3k4xA1 ASP 439 H 0.02 0.25 0.14 -0.55 8.40 8.27 3k4xA1 ASP 439 HA 0.03 0.14 0.98 -0.75 4.63 5.02 3k4xA1 ASP 439 HB2 0.02 -0.03 -0.11 -0.04 2.71 2.54 3k4xA1 ASP 439 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 3k4xA1 GLY 440 H 0.03 0.41 -0.03 -0.55 8.43 8.30 3k4xA1 GLY 440 HA2 0.02 0.11 0.96 -0.51 4.01 4.59 3k4xA1 GLY 440 HA3 0.02 0.48 0.40 -0.51 4.01 4.40 3k4xA1 ASP 441 H 0.02 0.19 0.24 -0.55 8.40 8.30 3k4xA1 ASP 441 HA 0.02 0.08 0.37 -0.75 4.63 4.35 3k4xA1 ASP 441 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 3k4xA1 ASP 441 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 3k4xA1 ILE 442 H 0.02 0.11 0.01 -0.55 8.25 7.85 3k4xA1 ILE 442 HA 0.03 0.10 0.60 -0.75 4.18 4.16 3k4xA1 ILE 442 HB 0.03 -0.05 0.12 -0.04 1.89 1.95 3k4xA1 ILE 442 HG12 0.03 -0.02 0.13 -0.04 1.49 1.59 3k4xA1 ILE 442 HG13 0.04 0.11 -0.17 -0.04 1.21 1.15 3k4xA1 ILE 442 HG23 0.02 -0.01 0.07 -0.04 0.93 0.97 3k4xA1 ILE 442 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 3k4xA1 GLY 443 H 0.04 0.10 -0.16 -0.55 8.43 7.87 3k4xA1 GLY 443 HA2 0.04 -0.00 0.33 -0.51 4.01 3.87 3k4xA1 GLY 443 HA3 0.05 0.37 0.75 -0.51 4.01 4.68 3k4xA1 SER 444 H 0.05 0.11 0.24 -0.55 8.46 8.31 3k4xA1 SER 444 HA 0.04 0.17 1.00 -0.75 4.49 4.95 3k4xA1 SER 444 HB2 0.01 0.01 0.18 -0.04 3.95 4.10 3k4xA1 SER 444 HB3 0.02 -0.05 0.12 -0.04 3.93 3.98 3k4xA1 GLY 445 H -0.00 0.45 0.38 -0.55 8.43 8.71 3k4xA1 GLY 445 HA2 -0.18 0.13 0.76 -0.51 4.01 4.20 3k4xA1 GLY 445 HA3 -0.12 0.02 0.41 -0.51 4.01 3.82 3k4xA1 SER 446 H -0.26 0.84 0.38 -0.55 8.46 8.87 3k4xA1 SER 446 HA -0.05 0.30 1.25 -0.75 4.49 5.25 3k4xA1 SER 446 HB2 -0.01 0.08 0.05 -0.04 3.95 4.02 3k4xA1 SER 446 HB3 -0.03 -0.11 -0.04 -0.04 3.93 3.71 3k4xA1 VAL 447 H 0.05 0.42 0.32 -0.55 8.24 8.48 3k4xA1 VAL 447 HA 0.00 0.21 1.13 -0.75 4.13 4.71 3k4xA1 VAL 447 HB 0.08 -0.06 0.15 -0.04 2.12 2.25 3k4xA1 VAL 447 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.77 3k4xA1 VAL 447 HG23 -0.07 0.00 -0.10 -0.04 0.95 0.74 3k4xA1 ILE 448 H 0.07 0.55 0.25 -0.55 8.25 8.57 3k4xA1 ILE 448 HA 0.10 0.30 1.22 -0.75 4.18 5.05 3k4xA1 ILE 448 HB 0.04 0.02 0.26 -0.04 1.89 2.17 3k4xA1 ILE 448 HG12 0.03 -0.00 -0.17 -0.04 1.49 1.31 3k4xA1 ILE 448 HG13 0.03 0.01 -0.26 -0.04 1.21 0.94 3k4xA1 ILE 448 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 3k4xA1 ILE 448 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.80 3k4xA1 ILE 449 H 0.18 0.42 0.24 -0.55 8.25 8.53 3k4xA1 ILE 449 HA 0.12 0.05 0.77 -0.75 4.18 4.37 3k4xA1 ILE 449 HB 0.16 0.02 0.00 -0.04 1.89 2.03 3k4xA1 ILE 449 HG12 0.29 0.13 0.12 -0.04 1.49 1.99 3k4xA1 ILE 449 HG13 0.14 -0.03 -0.19 -0.04 1.21 1.09 3k4xA1 ILE 449 HG23 0.16 -0.01 -0.10 -0.04 0.93 0.94 3k4xA1 ILE 449 HD13 0.26 -0.01 -0.11 -0.04 0.88 0.98 3k4xA1 LYS 450 H 0.17 0.11 0.10 -0.55 8.42 8.24 3k4xA1 LYS 450 HA 0.08 0.23 0.88 -0.75 4.32 4.75 3k4xA1 LYS 450 HB2 0.08 0.00 -0.07 -0.04 1.87 1.84 3k4xA1 LYS 450 HB3 0.12 -0.07 0.02 -0.04 1.79 1.82 3k4xA1 LYS 450 HG2 0.05 -0.07 0.02 -0.04 1.46 1.43 3k4xA1 LYS 450 HG3 0.07 0.10 0.07 -0.04 1.46 1.66 3k4xA1 LYS 450 HD2 0.04 0.10 0.13 -0.04 1.69 1.92 3k4xA1 LYS 450 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.57 3k4xA1 LYS 450 HE2 0.03 -0.11 0.05 -0.04 2.99 2.91 3k4xA1 LYS 450 HE3 0.03 0.08 0.16 -0.04 2.99 3.21 3k4xA1 PRO 451 HA -0.01 0.14 0.49 -0.51 4.44 4.55 3k4xA1 PRO 451 HB2 0.03 -0.02 0.09 -0.04 2.28 2.34 3k4xA1 PRO 451 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3k4xA1 PRO 451 HG2 0.01 -0.08 0.05 -0.04 2.03 1.98 3k4xA1 PRO 451 HG3 0.01 0.03 -0.07 -0.04 2.03 1.95 3k4xA1 PRO 451 HD2 0.05 0.21 0.12 -0.04 3.68 4.03 3k4xA1 PRO 451 HD3 0.05 0.16 0.02 -0.04 3.65 3.83 3k4xA1 PHE 452 H -0.25 0.35 0.40 -0.55 8.34 8.29 3k4xA1 PHE 452 HA 0.01 0.05 0.57 -0.75 4.62 4.49 3k4xA1 PHE 452 HB2 0.01 0.00 0.08 -0.04 3.15 3.21 3k4xA1 PHE 452 HB3 0.01 0.15 -0.18 -0.04 3.06 3.00 3k4xA1 PHE 452 HD2 0.02 0.24 -0.22 -0.04 7.28 7.28 3k4xA1 PHE 452 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.33 3k4xA1 PHE 452 HZ 0.02 0.07 0.08 -0.04 7.32 7.44 3k4xA1 VAL 453 H 0.13 0.19 0.16 -0.55 8.24 8.17 3k4xA1 VAL 453 HA -0.05 0.14 0.93 -0.75 4.13 4.40 3k4xA1 VAL 453 HB -0.01 0.02 0.02 -0.04 2.12 2.10 3k4xA1 VAL 453 HG13 0.05 -0.00 0.08 -0.04 0.97 1.05 3k4xA1 VAL 453 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 3k4xA1 ASP 454 H 0.06 0.24 0.08 -0.55 8.40 8.23 3k4xA1 ASP 454 HA 0.14 0.12 0.95 -0.75 4.63 5.09 3k4xA1 ASP 454 HB2 0.43 -0.02 -0.19 -0.04 2.71 2.90 3k4xA1 ASP 454 HB3 0.20 0.11 -0.11 -0.04 2.70 2.86 3k4xA1 MET 455 H 0.06 0.15 0.09 -0.55 8.47 8.23 3k4xA1 MET 455 HA 0.02 0.08 0.41 -0.75 4.52 4.28 3k4xA1 MET 455 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 3k4xA1 MET 455 HB3 0.01 0.01 0.03 -0.04 2.03 2.05 3k4xA1 MET 455 HG2 0.03 0.01 0.07 -0.04 2.63 2.71 3k4xA1 MET 455 HG3 0.02 0.02 0.03 -0.04 2.56 2.58 3k4xA1 MET 455 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 3k4xA1 GLU 456 H 0.04 0.06 -0.05 -0.55 8.60 8.10 3k4xA1 GLU 456 HA -0.09 0.11 0.75 -0.75 4.29 4.32 3k4xA1 GLU 456 HB2 0.06 0.02 0.03 -0.04 2.09 2.15 3k4xA1 GLU 456 HB3 -0.17 0.01 0.03 -0.04 1.99 1.82 3k4xA1 GLU 456 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 3k4xA1 GLU 456 HG3 -0.03 0.04 -0.05 -0.04 2.34 2.25 3k4xA1 HIS 457 H -0.27 0.12 0.12 -0.55 8.41 7.83 3k4xA1 HIS 457 HA 0.03 -0.01 0.36 -0.75 4.63 4.25 3k4xA1 HIS 457 HB2 0.07 0.22 0.26 -0.04 3.26 3.77 3k4xA1 HIS 457 HB3 0.05 -0.06 0.17 -0.04 3.20 3.32 3k4xA1 HIS 457 HD2 0.03 0.05 -0.24 -0.04 6.97 6.77 3k4xA1 HIS 457 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 3k4xA1 PRO 458 HA 0.05 0.27 0.38 -0.51 4.44 4.63 3k4xA1 PRO 458 HB2 0.01 -0.03 0.01 -0.04 2.28 2.22 3k4xA1 PRO 458 HB3 0.02 0.17 0.11 -0.04 2.02 2.28 3k4xA1 PRO 458 HG2 0.01 -0.02 0.02 -0.04 2.03 2.00 3k4xA1 PRO 458 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 3k4xA1 PRO 458 HD2 0.01 -0.01 0.19 -0.04 3.68 3.82 3k4xA1 PRO 458 HD3 -0.01 0.22 0.08 -0.04 3.65 3.89 3k4xA1 GLU 459 H 0.06 0.05 -0.36 -0.55 8.60 7.79 3k4xA1 GLU 459 HA 0.01 0.11 0.45 -0.75 4.29 4.11 3k4xA1 GLU 459 HB2 0.06 -0.01 0.00 -0.04 2.09 2.10 3k4xA1 GLU 459 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 3k4xA1 GLU 459 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.28 3k4xA1 GLU 459 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 3k4xA1 THR 460 H 0.08 0.32 -0.36 -0.55 8.28 7.77 3k4xA1 THR 460 HA 0.02 0.11 0.66 -0.75 4.39 4.43 3k4xA1 THR 460 HB 0.07 -0.09 0.07 -0.04 4.32 4.32 3k4xA1 THR 460 HG23 0.18 0.14 0.03 -0.04 1.22 1.53 3k4xA1 SER 461 H -0.05 0.22 -0.66 -0.55 8.46 7.42 3k4xA1 SER 461 HA -0.52 0.10 0.62 -0.75 4.49 3.94 3k4xA1 SER 461 HB2 -0.07 -0.02 0.18 -0.04 3.95 4.00 3k4xA1 SER 461 HB3 -0.11 0.03 0.09 -0.04 3.93 3.89 3k4xA1 ILE 462 H -0.88 0.46 0.34 -0.55 8.25 7.62 3k4xA1 ILE 462 HA -0.19 0.34 1.18 -0.75 4.18 4.75 3k4xA1 ILE 462 HB -0.37 -0.07 0.29 -0.04 1.89 1.70 3k4xA1 ILE 462 HG12 -0.09 0.02 -0.02 -0.04 1.49 1.36 3k4xA1 ILE 462 HG13 -0.37 0.07 -0.09 -0.04 1.21 0.79 3k4xA1 ILE 462 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.61 3k4xA1 ILE 462 HD13 0.16 -0.00 -0.04 -0.04 0.88 0.96 3k4xA1 LYS 463 H -0.12 0.42 0.22 -0.55 8.42 8.38 3k4xA1 LYS 463 HA -0.09 0.09 0.68 -0.75 4.32 4.26 3k4xA1 LYS 463 HB2 -0.09 -0.04 0.06 -0.04 1.87 1.76 3k4xA1 LYS 463 HB3 -0.07 0.01 0.00 -0.04 1.79 1.69 3k4xA1 LYS 463 HG2 -0.08 -0.00 -0.10 -0.04 1.46 1.24 3k4xA1 LYS 463 HG3 -0.10 0.05 -0.13 -0.04 1.46 1.24 3k4xA1 LYS 463 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.49 3k4xA1 LYS 463 HD3 -0.06 -0.00 -0.06 -0.04 1.68 1.51 3k4xA1 LYS 463 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 3k4xA1 LYS 463 HE3 -0.07 0.06 -0.07 -0.04 2.99 2.87 3k4xA1 LEU 464 H -0.05 0.23 0.18 -0.55 8.37 8.19 3k4xA1 LEU 464 HA -0.06 0.18 0.87 -0.75 4.35 4.58 3k4xA1 LEU 464 HB2 -0.03 0.07 -0.17 -0.04 1.64 1.47 3k4xA1 LEU 464 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 3k4xA1 LEU 464 HG -0.03 -0.10 -0.19 -0.04 1.64 1.28 3k4xA1 LEU 464 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 3k4xA1 LEU 464 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 3k4xA1 GLU 465 H -0.06 0.83 0.22 -0.55 8.60 9.05 3k4xA1 GLU 465 HA -0.03 0.18 0.95 -0.75 4.29 4.63 3k4xA1 GLU 465 HB2 -0.06 0.01 0.24 -0.04 2.09 2.24 3k4xA1 GLU 465 HB3 -0.04 0.01 0.11 -0.04 1.99 2.03 3k4xA1 GLU 465 HG2 -0.04 0.04 -0.08 -0.04 2.34 2.22 3k4xA1 GLU 465 HG3 -0.05 -0.11 -0.38 -0.04 2.34 1.76 3k4xA1 MET 466 H -0.03 0.20 -0.04 -0.55 8.47 8.06 3k4xA1 MET 466 HA -0.02 0.15 0.92 -0.75 4.52 4.81 3k4xA1 MET 466 HB2 -0.03 -0.02 -0.08 -0.04 2.15 1.99 3k4xA1 MET 466 HB3 -0.02 -0.03 0.00 -0.04 2.03 1.94 3k4xA1 MET 466 HG2 -0.01 0.05 -0.70 -0.04 2.63 1.92 3k4xA1 MET 466 HG3 -0.02 0.04 -0.37 -0.04 2.56 2.17 3k4xA1 MET 466 HE3 -0.01 -0.01 -0.19 -0.04 2.10 1.85 3k4xA1 ASP 467 H -0.01 0.67 0.38 -0.55 8.40 8.89 3k4xA1 ASP 467 HA -0.01 0.14 0.90 -0.75 4.63 4.91 3k4xA1 ASP 467 HB2 -0.00 0.09 0.22 -0.04 2.71 2.98 3k4xA1 ASP 467 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.71 3k4xA1 GLN 468 H -0.01 0.15 0.05 -0.55 8.47 8.12 3k4xA1 GLN 468 HA -0.01 0.12 0.58 -0.75 4.36 4.30 3k4xA1 GLN 468 HB2 -0.01 0.10 -0.16 -0.04 2.15 2.05 3k4xA1 GLN 468 HB3 -0.01 -0.10 -0.00 -0.04 2.02 1.87 3k4xA1 GLN 468 HG2 -0.01 0.20 -0.08 -0.04 2.40 2.47 3k4xA1 GLN 468 HG3 -0.01 -0.01 0.12 -0.04 2.39 2.45 3k4xA1 GLN 468 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3k4xA1 GLN 468 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 3k4xA1 PRO 469 HA -0.02 0.32 0.52 -0.51 4.44 4.75 3k4xA1 PRO 469 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 3k4xA1 PRO 469 HB3 -0.02 0.05 0.13 -0.04 2.02 2.15 3k4xA1 PRO 469 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 3k4xA1 PRO 469 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.08 3k4xA1 PRO 469 HD2 -0.01 0.11 0.21 -0.04 3.68 3.94 3k4xA1 PRO 469 HD3 -0.01 0.13 0.16 -0.04 3.65 3.90 3k4xA1 VAL 470 H -0.02 0.39 0.38 -0.55 8.24 8.44 3k4xA1 VAL 470 HA -0.01 0.15 0.85 -0.75 4.13 4.36 3k4xA1 VAL 470 HB -0.01 -0.06 0.07 -0.04 2.12 2.07 3k4xA1 VAL 470 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 3k4xA1 VAL 470 HG23 -0.00 0.07 -0.14 -0.04 0.95 0.84 3k4xA1 ASP 471 H -0.03 0.23 0.08 -0.55 8.40 8.13 3k4xA1 ASP 471 HA -0.04 0.28 0.99 -0.75 4.63 5.11 3k4xA1 ASP 471 HB2 -0.03 -0.02 -0.09 -0.04 2.71 2.53 3k4xA1 ASP 471 HB3 -0.04 -0.01 0.16 -0.04 2.70 2.78 3k4xA1 LEU 472 H -0.03 0.67 0.25 -0.55 8.37 8.71 3k4xA1 LEU 472 HA -0.24 0.19 1.09 -0.75 4.35 4.64 3k4xA1 LEU 472 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 3k4xA1 LEU 472 HB3 -0.63 0.05 0.02 -0.04 1.64 1.04 3k4xA1 LEU 472 HG -0.02 -0.17 -0.32 -0.04 1.64 1.10 3k4xA1 LEU 472 HD13 0.17 0.08 -0.02 -0.04 0.93 1.12 3k4xA1 LEU 472 HD23 -0.13 0.05 0.09 -0.04 0.89 0.86 3k4xA1 THR 473 H -0.44 0.21 0.27 -0.55 8.28 7.77 3k4xA1 THR 473 HA -0.16 0.30 1.12 -0.75 4.39 4.90 3k4xA1 THR 473 HB -0.22 -0.04 0.02 -0.04 4.32 4.04 3k4xA1 THR 473 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 3k4xA1 PHE 474 H 0.11 0.80 0.38 -0.55 8.34 9.07 3k4xA1 PHE 474 HA 0.06 0.19 0.89 -0.75 4.62 5.00 3k4xA1 PHE 474 HB2 0.10 -0.01 -0.05 -0.04 3.15 3.14 3k4xA1 PHE 474 HB3 0.11 0.01 -0.01 -0.04 3.06 3.13 3k4xA1 PHE 474 HD2 0.11 0.09 -0.17 -0.04 7.28 7.26 3k4xA1 PHE 474 HE2 0.10 0.02 -0.15 -0.04 7.38 7.31 3k4xA1 PHE 474 HZ 0.06 0.00 -0.06 -0.04 7.32 7.28 3k4xA1 GLY 475 H 0.31 0.23 0.16 -0.55 8.43 8.58 3k4xA1 GLY 475 HA2 0.11 0.25 0.82 -0.51 4.01 4.68 3k4xA1 GLY 475 HA3 0.21 0.03 0.44 -0.51 4.01 4.18 3k4xA1 ALA 476 H 0.03 0.59 0.13 -0.55 8.40 8.60 3k4xA1 ALA 476 HA 0.00 0.01 0.26 -0.75 4.34 3.86 3k4xA1 ALA 476 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 3k4xA1 LYS 477 H -0.13 0.09 -0.37 -0.55 8.42 7.47 3k4xA1 LYS 477 HA -0.17 0.12 0.37 -0.75 4.32 3.88 3k4xA1 LYS 477 HB2 -0.25 0.03 0.10 -0.04 1.87 1.70 3k4xA1 LYS 477 HB3 -0.70 -0.06 0.05 -0.04 1.79 1.04 3k4xA1 LYS 477 HG2 -0.50 0.02 -0.18 -0.04 1.46 0.76 3k4xA1 LYS 477 HG3 -0.23 0.05 0.04 -0.04 1.46 1.28 3k4xA1 LYS 477 HD2 -0.23 0.01 0.02 -0.04 1.69 1.45 3k4xA1 LYS 477 HD3 -0.67 -0.04 -0.01 -0.04 1.68 0.92 3k4xA1 LYS 477 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.86 3k4xA1 LYS 477 HE3 -0.13 0.00 0.00 -0.04 2.99 2.82 3k4xA1 TYR 478 H -0.11 0.44 -0.21 -0.55 8.29 7.86 3k4xA1 TYR 478 HA -0.04 0.15 0.53 -0.75 4.56 4.44 3k4xA1 TYR 478 HB2 0.00 0.07 0.07 -0.04 3.06 3.17 3k4xA1 TYR 478 HB3 -0.01 0.03 0.02 -0.04 2.98 2.98 3k4xA1 TYR 478 HD2 0.05 0.03 0.07 -0.04 7.15 7.25 3k4xA1 TYR 478 HE2 0.05 -0.02 0.03 -0.04 6.85 6.87 3k4xA1 LEU 479 H -0.00 0.31 -0.08 -0.55 8.37 8.05 3k4xA1 LEU 479 HA -0.27 0.06 0.43 -0.75 4.35 3.82 3k4xA1 LEU 479 HB2 -0.09 0.10 0.00 -0.04 1.64 1.61 3k4xA1 LEU 479 HB3 -0.17 0.00 -0.04 -0.04 1.64 1.38 3k4xA1 LEU 479 HG 0.03 0.03 -0.16 -0.04 1.64 1.51 3k4xA1 LEU 479 HD13 0.09 0.00 -0.15 -0.04 0.93 0.83 3k4xA1 LEU 479 HD23 -0.30 0.00 -0.12 -0.04 0.89 0.43 3k4xA1 LEU 480 H -0.11 0.42 -0.39 -0.55 8.37 7.75 3k4xA1 LEU 480 HA -0.14 0.04 0.42 -0.75 4.35 3.92 3k4xA1 LEU 480 HB2 -0.10 0.14 0.00 -0.04 1.64 1.64 3k4xA1 LEU 480 HB3 -0.10 -0.01 -0.03 -0.04 1.64 1.47 3k4xA1 LEU 480 HG -0.10 0.19 -0.01 -0.04 1.64 1.67 3k4xA1 LEU 480 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 3k4xA1 LEU 480 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.57 3k4xA1 ASP 481 H -0.10 0.17 -0.42 -0.55 8.40 7.49 3k4xA1 ASP 481 HA -0.08 0.15 0.55 -0.75 4.63 4.50 3k4xA1 ASP 481 HB2 -0.00 0.09 0.13 -0.04 2.71 2.89 3k4xA1 ASP 481 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 3k4xA1 ILE 482 H -0.28 0.21 -0.33 -0.55 8.25 7.30 3k4xA1 ILE 482 HA -1.41 0.13 0.44 -0.75 4.18 2.58 3k4xA1 ILE 482 HB -0.42 0.09 0.10 -0.04 1.89 1.62 3k4xA1 ILE 482 HG12 -0.74 -0.01 -0.07 -0.04 1.49 0.63 3k4xA1 ILE 482 HG13 -0.39 0.37 0.04 -0.04 1.21 1.19 3k4xA1 ILE 482 HG23 -0.59 -0.02 -0.17 -0.04 0.93 0.11 3k4xA1 ILE 482 HD13 -1.01 -0.04 -0.14 -0.04 0.88 -0.35 3k4xA1 ILE 483 H -0.17 0.48 -0.16 -0.55 8.25 7.85 3k4xA1 ILE 483 HA 0.12 0.01 0.28 -0.75 4.18 3.84 3k4xA1 ILE 483 HB -0.06 -0.08 0.07 -0.04 1.89 1.79 3k4xA1 ILE 483 HG12 -0.14 0.04 0.07 -0.04 1.49 1.41 3k4xA1 ILE 483 HG13 -0.11 0.07 -0.28 -0.04 1.21 0.86 3k4xA1 ILE 483 HG23 -0.16 0.05 -0.03 -0.04 0.93 0.75 3k4xA1 ILE 483 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.63 3k4xA1 LYS 484 H -0.19 0.24 -1.10 -0.55 8.42 6.82 3k4xA1 LYS 484 HA -0.11 0.02 0.34 -0.75 4.32 3.81 3k4xA1 LYS 484 HB2 -0.08 0.27 0.05 -0.04 1.87 2.07 3k4xA1 LYS 484 HB3 -0.06 0.06 -0.04 -0.04 1.79 1.71 3k4xA1 LYS 484 HG2 -0.10 0.09 0.03 -0.04 1.46 1.44 3k4xA1 LYS 484 HG3 -0.05 0.05 0.05 -0.04 1.46 1.48 3k4xA1 LYS 484 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.59 3k4xA1 LYS 484 HD3 -0.08 -0.11 -0.06 -0.04 1.68 1.39 3k4xA1 LYS 484 HE2 -0.06 -0.10 -0.06 -0.04 2.99 2.73 3k4xA1 LYS 484 HE3 -0.07 0.11 -0.04 -0.04 2.99 2.95 3k4xA1 GLY 485 H -0.35 0.49 -0.33 -0.55 8.43 7.70 3k4xA1 GLY 485 HA2 -0.30 0.15 0.53 -0.51 4.01 3.88 3k4xA1 GLY 485 HA3 -0.66 0.05 0.27 -0.51 4.01 3.15 3k4xA1 SER 486 H -0.31 0.47 -0.63 -0.55 8.46 7.44 3k4xA1 SER 486 HA -0.11 0.06 0.36 -0.75 4.49 4.04 3k4xA1 SER 486 HB2 -0.06 0.12 -0.03 -0.04 3.95 3.94 3k4xA1 SER 486 HB3 0.04 -0.12 -0.09 -0.04 3.93 3.71 3k4xA1 SER 487 H -0.18 0.26 -0.46 -0.55 8.46 7.54 3k4xA1 SER 487 HA -0.04 0.07 0.39 -0.75 4.49 4.15 3k4xA1 SER 487 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 3k4xA1 SER 487 HB3 -0.07 0.01 0.00 -0.04 3.93 3.83 3k4xA1 LEU 488 H -0.15 0.36 -0.61 -0.55 8.37 7.42 3k4xA1 LEU 488 HA -0.02 0.10 0.61 -0.75 4.35 4.29 3k4xA1 LEU 488 HB2 -0.07 0.20 0.03 -0.04 1.64 1.76 3k4xA1 LEU 488 HB3 0.04 -0.08 -0.13 -0.04 1.64 1.43 3k4xA1 LEU 488 HG -0.12 0.02 -0.20 -0.04 1.64 1.31 3k4xA1 LEU 488 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 3k4xA1 LEU 488 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.53 3k4xA1 SER 489 H 0.08 0.31 -0.06 -0.55 8.46 8.25 3k4xA1 SER 489 HA 0.07 0.11 0.82 -0.75 4.49 4.74 3k4xA1 SER 489 HB2 0.15 0.23 -0.23 -0.04 3.95 4.06 3k4xA1 SER 489 HB3 0.28 0.13 0.12 -0.04 3.93 4.43 3k4xA1 ASP 490 H 0.05 0.16 0.17 -0.55 8.40 8.23 3k4xA1 ASP 490 HA 0.05 0.08 0.51 -0.75 4.63 4.52 3k4xA1 ASP 490 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 3k4xA1 ASP 490 HB3 0.03 -0.02 0.10 -0.04 2.70 2.77 3k4xA1 ARG 491 H 0.06 0.06 -0.16 -0.55 8.46 7.87 3k4xA1 ARG 491 HA 0.02 0.12 1.06 -0.75 4.34 4.78 3k4xA1 ARG 491 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.77 3k4xA1 ARG 491 HB3 -0.05 0.01 0.03 -0.04 1.80 1.74 3k4xA1 ARG 491 HG2 -0.01 0.17 -0.19 -0.04 1.67 1.59 3k4xA1 ARG 491 HG3 0.01 -0.18 -0.21 -0.04 1.67 1.25 3k4xA1 ARG 491 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 3k4xA1 ARG 491 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 3k4xA1 VAL 492 H -0.11 0.39 0.31 -0.55 8.24 8.29 3k4xA1 VAL 492 HA -0.38 0.26 0.94 -0.75 4.13 4.20 3k4xA1 VAL 492 HB -0.28 0.05 -0.12 -0.04 2.12 1.73 3k4xA1 VAL 492 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.64 3k4xA1 VAL 492 HG23 -0.77 0.03 -0.19 -0.04 0.95 -0.02 3k4xA1 GLY 493 H -0.36 0.61 0.36 -0.55 8.43 8.50 3k4xA1 GLY 493 HA2 -0.25 0.19 0.96 -0.51 4.01 4.40 3k4xA1 GLY 493 HA3 -0.26 -0.03 0.37 -0.51 4.01 3.59 3k4xA1 ILE 494 H -0.30 0.81 0.36 -0.55 8.25 8.57 3k4xA1 ILE 494 HA -0.63 0.45 1.22 -0.75 4.18 4.46 3k4xA1 ILE 494 HB -0.30 -0.08 0.12 -0.04 1.89 1.59 3k4xA1 ILE 494 HG12 -0.56 0.09 -0.22 -0.04 1.49 0.76 3k4xA1 ILE 494 HG13 -0.44 -0.01 -0.42 -0.04 1.21 0.30 3k4xA1 ILE 494 HG23 -0.57 -0.01 -0.22 -0.04 0.93 0.08 3k4xA1 ILE 494 HD13 -0.50 -0.02 -0.16 -0.04 0.88 0.17 3k4xA1 ARG 495 H -0.58 0.51 0.25 -0.55 8.46 8.09 3k4xA1 ARG 495 HA -0.37 0.18 0.99 -0.75 4.34 4.39 3k4xA1 ARG 495 HB2 -0.78 0.02 0.17 -0.04 1.90 1.27 3k4xA1 ARG 495 HB3 -1.88 -0.01 -0.00 -0.04 1.80 -0.13 3k4xA1 ARG 495 HG2 -0.72 -0.00 -0.05 -0.04 1.67 0.86 3k4xA1 ARG 495 HG3 -0.37 0.06 0.01 -0.04 1.67 1.32 3k4xA1 ARG 495 HD2 -0.22 0.01 -0.07 -0.04 3.22 2.89 3k4xA1 ARG 495 HD3 -0.32 -0.04 -0.15 -0.04 3.22 2.66 3k4xA1 LEU 496 H -0.12 0.76 0.32 -0.55 8.37 8.78 3k4xA1 LEU 496 HA 0.02 0.18 1.04 -0.75 4.35 4.84 3k4xA1 LEU 496 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.62 3k4xA1 LEU 496 HB3 0.04 0.01 -0.06 -0.04 1.64 1.59 3k4xA1 LEU 496 HG -0.22 0.01 -0.47 -0.04 1.64 0.92 3k4xA1 LEU 496 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3k4xA1 LEU 496 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 3k4xA1 SER 497 H 0.23 0.39 0.11 -0.55 8.46 8.65 3k4xA1 SER 497 HA 0.07 0.02 1.06 -0.75 4.49 4.89 3k4xA1 SER 497 HB2 -0.09 0.03 0.06 -0.04 3.95 3.92 3k4xA1 SER 497 HB3 -0.05 0.11 0.08 -0.04 3.93 4.03 3k4xA1 SER 498 H 0.00 0.14 0.23 -0.55 8.46 8.28 3k4xA1 SER 498 HA -0.00 0.19 0.71 -0.75 4.49 4.63 3k4xA1 SER 498 HB2 -0.00 0.05 0.15 -0.04 3.95 4.10 3k4xA1 SER 498 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 3k4xA1 GLU 499 H -0.02 -0.13 -0.00 -0.55 8.60 7.90 3k4xA1 GLU 499 HA 0.01 0.26 0.93 -0.75 4.29 4.74 3k4xA1 GLU 499 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.97 3k4xA1 GLU 499 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 3k4xA1 GLU 499 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3k4xA1 GLU 499 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 3k4xA1 ALA 500 H -0.04 -0.17 -0.02 -0.55 8.40 7.62 3k4xA1 ALA 500 HA -0.01 0.23 0.87 -0.75 4.34 4.68 3k4xA1 ALA 500 HB3 -0.27 -0.01 0.02 -0.04 1.41 1.11 3k4xA1 PRO 501 HA 0.19 0.16 0.56 -0.51 4.44 4.84 3k4xA1 PRO 501 HB2 0.42 -0.03 -0.04 -0.04 2.28 2.59 3k4xA1 PRO 501 HB3 0.24 0.06 -0.04 -0.04 2.02 2.24 3k4xA1 PRO 501 HG2 0.16 0.00 0.03 -0.04 2.03 2.18 3k4xA1 PRO 501 HG3 0.11 0.07 0.03 -0.04 2.03 2.20 3k4xA1 PRO 501 HD2 0.14 0.05 0.16 -0.04 3.68 3.99 3k4xA1 PRO 501 HD3 0.06 0.15 0.21 -0.04 3.65 4.03 3k4xA1 ALA 502 H 0.28 0.44 0.36 -0.55 8.40 8.94 3k4xA1 ALA 502 HA 0.04 0.10 0.74 -0.75 4.34 4.47 3k4xA1 ALA 502 HB3 0.10 -0.02 0.09 -0.04 1.41 1.54 3k4xA1 LEU 503 H -0.45 0.66 0.40 -0.55 8.37 8.43 3k4xA1 LEU 503 HA -0.32 0.39 1.10 -0.75 4.35 4.75 3k4xA1 LEU 503 HB2 -0.39 0.06 -0.02 -0.04 1.64 1.25 3k4xA1 LEU 503 HB3 -0.65 -0.14 0.20 -0.04 1.64 1.01 3k4xA1 LEU 503 HG -0.45 -0.05 -0.27 -0.04 1.64 0.83 3k4xA1 LEU 503 HD13 -1.05 0.03 -0.11 -0.04 0.93 -0.24 3k4xA1 LEU 503 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.41 3k4xA1 PHE 504 H 0.06 0.64 0.38 -0.55 8.34 8.87 3k4xA1 PHE 504 HA -0.33 0.38 1.13 -0.75 4.62 5.05 3k4xA1 PHE 504 HB2 -0.02 -0.03 0.16 -0.04 3.15 3.22 3k4xA1 PHE 504 HB3 -0.30 0.01 -0.02 -0.04 3.06 2.72 3k4xA1 PHE 504 HD2 -0.30 0.13 -0.13 -0.04 7.28 6.94 3k4xA1 PHE 504 HE2 -0.21 -0.01 -0.18 -0.04 7.38 6.94 3k4xA1 PHE 504 HZ -0.64 -0.04 -0.16 -0.04 7.32 6.44 3k4xA1 GLN 505 H -0.33 0.55 0.36 -0.55 8.47 8.50 3k4xA1 GLN 505 HA -0.01 0.43 1.22 -0.75 4.36 5.24 3k4xA1 GLN 505 HB2 -0.24 -0.02 -0.16 -0.04 2.15 1.69 3k4xA1 GLN 505 HB3 -0.24 -0.07 0.08 -0.04 2.02 1.74 3k4xA1 GLN 505 HG2 -0.07 -0.07 -0.36 -0.04 2.40 1.86 3k4xA1 GLN 505 HG3 -0.03 0.05 -0.13 -0.04 2.39 2.24 3k4xA1 GLN 505 HE21 -0.21 0.00 -0.09 -0.04 6.97 6.62 3k4xA1 GLN 505 HE22 -0.05 -0.00 -0.12 -0.04 7.69 7.47 3k4xA1 PHE 506 H 0.25 0.67 0.36 -0.55 8.34 9.06 3k4xA1 PHE 506 HA 0.02 0.16 1.02 -0.75 4.62 5.07 3k4xA1 PHE 506 HB2 0.10 -0.06 0.20 -0.04 3.15 3.35 3k4xA1 PHE 506 HB3 0.05 0.02 -0.01 -0.04 3.06 3.09 3k4xA1 PHE 506 HD2 0.15 0.07 -0.02 -0.04 7.28 7.44 3k4xA1 PHE 506 HE2 -0.00 0.01 -0.15 -0.04 7.38 7.19 3k4xA1 PHE 506 HZ -0.00 -0.02 -0.24 -0.04 7.32 7.02 3k4xA1 ASP 507 H 0.08 0.16 0.08 -0.55 8.40 8.16 3k4xA1 ASP 507 HA 0.13 0.09 0.57 -0.75 4.63 4.66 3k4xA1 ASP 507 HB2 0.04 -0.06 0.14 -0.04 2.71 2.78 3k4xA1 ASP 507 HB3 0.05 0.10 0.05 -0.04 2.70 2.85 3k4xA1 LEU 508 H 0.12 0.33 0.06 -0.55 8.37 8.34 3k4xA1 LEU 508 HA 0.06 0.26 0.77 -0.75 4.35 4.69 3k4xA1 LEU 508 HB2 0.04 -0.14 -0.25 -0.04 1.64 1.25 3k4xA1 LEU 508 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 3k4xA1 LEU 508 HG 0.10 -0.03 -0.24 -0.04 1.64 1.43 3k4xA1 LEU 508 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.75 3k4xA1 LEU 508 HD23 0.07 0.03 -0.25 -0.04 0.89 0.70 3k4xA1 LYS 509 H 0.02 0.20 0.11 -0.55 8.42 8.19 3k4xA1 LYS 509 HA 0.02 0.08 0.73 -0.75 4.32 4.40 3k4xA1 LYS 509 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 3k4xA1 LYS 509 HB3 0.01 0.03 0.19 -0.04 1.79 1.97 3k4xA1 LYS 509 HG2 0.01 0.01 -0.28 -0.04 1.46 1.16 3k4xA1 LYS 509 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 3k4xA1 LYS 509 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 3k4xA1 LYS 509 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3k4xA1 LYS 509 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 3k4xA1 LYS 509 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 3k4xA1 SER 510 H 0.03 0.23 0.15 -0.55 8.46 8.33 3k4xA1 SER 510 HA 0.03 0.03 0.31 -0.75 4.49 4.11 3k4xA1 SER 510 HB2 0.01 0.02 -0.25 -0.04 3.95 3.68 3k4xA1 SER 510 HB3 -0.01 0.32 0.02 -0.04 3.93 4.22 3k4xA1 GLY 511 H 0.05 0.25 -0.48 -0.55 8.43 7.70 3k4xA1 GLY 511 HA2 -0.02 0.17 0.68 -0.51 4.01 4.33 3k4xA1 GLY 511 HA3 -0.04 0.04 0.44 -0.51 4.01 3.94 3k4xA1 PHE 512 H -0.28 0.50 0.34 -0.55 8.34 8.35 3k4xA1 PHE 512 HA 0.05 0.13 0.58 -0.75 4.62 4.63 3k4xA1 PHE 512 HB2 0.01 -0.01 0.00 -0.04 3.15 3.12 3k4xA1 PHE 512 HB3 0.01 0.12 -0.06 -0.04 3.06 3.09 3k4xA1 PHE 512 HD2 0.01 0.02 -0.39 -0.04 7.28 6.88 3k4xA1 PHE 512 HE2 0.03 0.03 -0.15 -0.04 7.38 7.25 3k4xA1 PHE 512 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 3k4xA1 LEU 513 H 0.28 0.51 0.32 -0.55 8.37 8.93 3k4xA1 LEU 513 HA 0.07 0.19 0.96 -0.75 4.35 4.82 3k4xA1 LEU 513 HB2 0.07 -0.02 0.03 -0.04 1.64 1.68 3k4xA1 LEU 513 HB3 0.25 -0.03 0.20 -0.04 1.64 2.02 3k4xA1 LEU 513 HG -0.16 0.04 -0.26 -0.04 1.64 1.22 3k4xA1 LEU 513 HD13 -0.39 -0.00 -0.12 -0.04 0.93 0.38 3k4xA1 LEU 513 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3k4xA1 GLN 514 H 0.04 0.69 0.30 -0.55 8.47 8.95 3k4xA1 GLN 514 HA 0.02 0.31 1.18 -0.75 4.36 5.12 3k4xA1 GLN 514 HB2 0.19 0.07 0.13 -0.04 2.15 2.50 3k4xA1 GLN 514 HB3 -0.23 -0.01 -0.09 -0.04 2.02 1.65 3k4xA1 GLN 514 HG2 -0.25 0.00 -0.12 -0.04 2.40 1.98 3k4xA1 GLN 514 HG3 -0.08 -0.07 -0.26 -0.04 2.39 1.94 3k4xA1 GLN 514 HE21 -0.41 -0.01 -0.11 -0.04 6.97 6.40 3k4xA1 GLN 514 HE22 -0.55 -0.02 -0.13 -0.04 7.69 6.95 3k4xA1 PHE 515 H 0.08 0.55 0.38 -0.55 8.34 8.79 3k4xA1 PHE 515 HA 0.04 0.39 1.13 -0.75 4.62 5.43 3k4xA1 PHE 515 HB2 0.09 -0.08 0.22 -0.04 3.15 3.33 3k4xA1 PHE 515 HB3 0.00 -0.01 -0.02 -0.04 3.06 2.99 3k4xA1 PHE 515 HD2 0.08 0.03 -0.13 -0.04 7.28 7.22 3k4xA1 PHE 515 HE2 0.03 0.01 -0.11 -0.04 7.38 7.28 3k4xA1 PHE 515 HZ -0.13 0.13 -0.04 -0.04 7.32 7.24 3k4xA1 PHE 516 H 0.33 0.59 0.29 -0.55 8.34 9.00 3k4xA1 PHE 516 HA 0.14 0.32 0.96 -0.75 4.62 5.29 3k4xA1 PHE 516 HB2 0.05 -0.11 0.17 -0.04 3.15 3.22 3k4xA1 PHE 516 HB3 0.08 0.03 -0.00 -0.04 3.06 3.12 3k4xA1 PHE 516 HD2 0.06 0.06 -0.13 -0.04 7.28 7.22 3k4xA1 PHE 516 HE2 0.05 -0.00 -0.12 -0.04 7.38 7.27 3k4xA1 PHE 516 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.16 3k4xA1 LEU 517 H 0.26 0.54 0.28 -0.55 8.37 8.90 3k4xA1 LEU 517 HA 0.12 0.28 1.12 -0.75 4.35 5.11 3k4xA1 LEU 517 HB2 0.11 0.00 -0.22 -0.04 1.64 1.50 3k4xA1 LEU 517 HB3 0.26 -0.02 0.01 -0.04 1.64 1.85 3k4xA1 LEU 517 HG 0.33 0.15 -0.21 -0.04 1.64 1.86 3k4xA1 LEU 517 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.82 3k4xA1 LEU 517 HD23 -0.07 -0.04 -0.13 -0.04 0.89 0.61 3k4xA1 ALA 518 H 0.05 0.23 0.26 -0.55 8.40 8.39 3k4xA1 ALA 518 HA 0.13 0.13 0.89 -0.75 4.34 4.74 3k4xA1 ALA 518 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 3k4xA1 PRO 519 HA -0.37 0.18 0.60 -0.51 4.44 4.34 3k4xA1 PRO 519 HB2 -0.43 0.07 0.09 -0.04 2.28 1.96 3k4xA1 PRO 519 HB3 -0.46 -0.07 0.26 -0.04 2.02 1.71 3k4xA1 PRO 519 HG2 -0.09 0.09 0.07 -0.04 2.03 2.06 3k4xA1 PRO 519 HG3 -0.01 0.03 0.12 -0.04 2.03 2.14 3k4xA1 PRO 519 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 3k4xA1 PRO 519 HD3 0.10 0.15 0.34 -0.04 3.65 4.20 3k4xA1 LYS 520 H -0.41 0.34 0.33 -0.55 8.42 8.13 3k4xA1 LYS 520 HA -0.13 0.23 0.87 -0.75 4.32 4.53 3k4xA1 LYS 520 HB2 -0.12 -0.06 -0.17 -0.04 1.87 1.48 3k4xA1 LYS 520 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 3k4xA1 LYS 520 HG2 0.05 0.09 -0.06 -0.04 1.46 1.51 3k4xA1 LYS 520 HG3 0.01 -0.01 -0.22 -0.04 1.46 1.21 3k4xA1 LYS 520 HD2 0.12 -0.07 -0.06 -0.04 1.69 1.64 3k4xA1 LYS 520 HD3 0.05 -0.02 -0.35 -0.04 1.68 1.31 3k4xA1 LYS 520 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.87 3k4xA1 LYS 520 HE3 0.08 0.04 -0.03 -0.04 2.99 3.04 3k4xA1 PHE 521 H 0.11 0.21 0.05 -0.55 8.34 8.16 3k4xA1 PHE 521 HA -0.03 0.14 0.88 -0.75 4.62 4.85 3k4xA1 PHE 521 HB2 -0.00 0.00 0.15 -0.04 3.15 3.25 3k4xA1 PHE 521 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.04 3k4xA1 PHE 521 HD2 -0.01 -0.04 -0.04 -0.04 7.28 7.15 3k4xA1 PHE 521 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 3k4xA1 PHE 521 HZ -0.01 0.02 -0.04 -0.04 7.32 7.26 3k4xA1 ASN 522 H 0.02 0.18 -0.04 -0.55 8.53 8.15 3k4xA1 ASN 522 HA 0.06 0.28 0.77 -0.75 4.76 5.11 3k4xA1 ASN 522 HB2 0.00 0.01 -0.01 -0.04 2.88 2.84 3k4xA1 ASN 522 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 3k4xA1 ASN 522 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.86 3k4xA1 ASN 522 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 3k4xA1 LEU 536 HA -0.23 0.10 0.31 -0.75 4.35 3.77 3k4xA1 LEU 536 HB2 -0.10 0.00 0.07 -0.04 1.64 1.57 3k4xA1 LEU 536 HB3 -0.09 -0.02 0.14 -0.04 1.64 1.63 3k4xA1 LEU 536 HG -0.20 0.04 -0.38 -0.04 1.64 1.06 3k4xA1 LEU 536 HD13 -0.32 0.02 -0.04 -0.04 0.93 0.56 3k4xA1 LEU 536 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 3k4xA1 GLU 537 H -0.35 0.34 0.15 -0.55 8.60 8.19 3k4xA1 GLU 537 HA -0.19 0.40 0.88 -0.75 4.29 4.63 3k4xA1 GLU 537 HB2 -0.13 0.05 -0.10 -0.04 2.09 1.87 3k4xA1 GLU 537 HB3 -0.17 -0.10 0.11 -0.04 1.99 1.79 3k4xA1 GLU 537 HG2 -0.13 -0.06 -0.25 -0.04 2.34 1.86 3k4xA1 GLU 537 HG3 -0.11 0.05 -0.10 -0.04 2.34 2.15 3k4xA1 ALA 538 H -0.26 0.61 0.22 -0.55 8.40 8.42 3k4xA1 ALA 538 HA -0.44 0.23 1.13 -0.75 4.34 4.51 3k4xA1 ALA 538 HB3 -0.64 -0.01 0.08 -0.04 1.41 0.80 3k4xA1 LYS 539 H -0.14 0.61 0.25 -0.55 8.42 8.59 3k4xA1 LYS 539 HA -0.03 0.26 1.03 -0.75 4.32 4.82 3k4xA1 LYS 539 HB2 -0.04 -0.02 -0.08 -0.04 1.87 1.69 3k4xA1 LYS 539 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.78 3k4xA1 LYS 539 HG2 0.05 -0.01 -0.36 -0.04 1.46 1.10 3k4xA1 LYS 539 HG3 0.03 0.05 -0.19 -0.04 1.46 1.31 3k4xA1 LYS 539 HD2 -0.00 -0.01 -0.12 -0.04 1.69 1.52 3k4xA1 LYS 539 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 3k4xA1 LYS 539 HE2 0.03 0.00 -0.10 -0.04 2.99 2.89 3k4xA1 LYS 539 HE3 0.03 0.01 -0.09 -0.04 2.99 2.90 3k4xA1 PHE 540 H 0.19 0.83 0.38 -0.55 8.34 9.20 3k4xA1 PHE 540 HA 0.10 0.02 0.73 -0.75 4.62 4.73 3k4xA1 PHE 540 HB2 0.01 -0.01 0.13 -0.04 3.15 3.23 3k4xA1 PHE 540 HB3 0.02 0.00 -0.11 -0.04 3.06 2.93 3k4xA1 PHE 540 HD2 -0.12 0.10 0.04 -0.04 7.28 7.26 3k4xA1 PHE 540 HE2 -0.42 0.01 -0.06 -0.04 7.38 6.86 3k4xA1 PHE 540 HZ -0.19 -0.00 -0.06 -0.04 7.32 7.03 3k4xA1 GLU 541 H 0.14 0.20 0.23 -0.55 8.60 8.63 3k4xA1 GLU 541 HA 0.08 0.08 0.51 -0.75 4.29 4.21 3k4xA1 GLU 541 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 3k4xA1 GLU 541 HB3 0.07 -0.01 0.19 -0.04 1.99 2.20 3k4xA1 GLU 541 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 3k4xA1 GLU 541 HG3 0.05 0.01 -0.29 -0.04 2.34 2.07 3k4xA1 GLU 542 H 0.11 0.11 0.04 -0.55 8.60 8.31 3k4xA1 GLU 542 HA 0.07 0.37 0.92 -0.75 4.29 4.90 3k4xA1 GLU 542 HB2 0.04 -0.09 0.17 -0.04 2.09 2.17 3k4xA1 GLU 542 HB3 0.03 0.06 0.12 -0.04 1.99 2.16 3k4xA1 GLU 542 HG2 0.04 -0.07 -0.24 -0.04 2.34 2.03 3k4xA1 GLU 542 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 3k4xA1 ALA 543 H 0.08 0.68 0.06 -0.55 8.40 8.68 3k4xA1 ALA 543 HA -0.01 -0.07 0.36 -0.75 4.34 3.87 3k4xA1 ALA 543 HB3 0.17 0.05 -0.08 -0.04 1.41 1.51 3k4xA1 SER 544 H 0.02 0.51 -0.14 -0.55 8.46 8.30 3k4xA1 SER 544 HA -0.02 0.07 0.35 -0.75 4.49 4.13 3k4xA1 SER 544 HB2 -0.02 -0.00 0.04 -0.04 3.95 3.93 3k4xA1 SER 544 HB3 -0.00 -0.05 0.16 -0.04 3.93 4.00 3k4xA1 LEU 545 H -0.03 0.45 -0.34 -0.55 8.37 7.89 3k4xA1 LEU 545 HA -0.04 0.06 0.38 -0.75 4.35 3.99 3k4xA1 LEU 545 HB2 0.01 -0.03 0.15 -0.04 1.64 1.72 3k4xA1 LEU 545 HB3 -0.04 0.16 0.21 -0.04 1.64 1.93 3k4xA1 LEU 545 HG -0.02 -0.01 -0.26 -0.04 1.64 1.31 3k4xA1 LEU 545 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 3k4xA1 LEU 545 HD23 0.08 -0.01 0.07 -0.04 0.89 1.00 3k4xA1 PHE 546 H -0.30 0.29 -0.05 -0.55 8.34 7.72 3k4xA1 PHE 546 HA -0.31 0.03 0.40 -0.75 4.62 3.98 3k4xA1 PHE 546 HB2 -1.88 -0.02 0.08 -0.04 3.15 1.29 3k4xA1 PHE 546 HB3 -0.60 0.13 0.05 -0.04 3.06 2.60 3k4xA1 PHE 546 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.05 3k4xA1 PHE 546 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.19 3k4xA1 PHE 546 HZ -0.44 -0.00 -0.09 -0.04 7.32 6.74 3k4xA1 LYS 547 H -0.11 0.34 -0.41 -0.55 8.42 7.69 3k4xA1 LYS 547 HA -0.24 0.03 0.40 -0.75 4.32 3.76 3k4xA1 LYS 547 HB2 -0.04 0.08 -0.01 -0.04 1.87 1.86 3k4xA1 LYS 547 HB3 -0.07 0.09 0.11 -0.04 1.79 1.88 3k4xA1 LYS 547 HG2 -0.11 -0.07 -0.09 -0.04 1.46 1.14 3k4xA1 LYS 547 HG3 -0.07 0.15 -0.15 -0.04 1.46 1.36 3k4xA1 LYS 547 HD2 -0.10 -0.03 -0.59 -0.04 1.69 0.92 3k4xA1 LYS 547 HD3 -0.08 -0.01 -0.16 -0.04 1.68 1.38 3k4xA1 LYS 547 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.84 3k4xA1 LYS 547 HE3 -0.06 0.06 -0.01 -0.04 2.99 2.95 3k4xA1 ARG 548 H -0.10 0.62 -0.02 -0.55 8.46 8.41 3k4xA1 ARG 548 HA -0.09 0.04 0.41 -0.75 4.34 3.94 3k4xA1 ARG 548 HB2 -0.05 -0.02 -0.07 -0.04 1.90 1.71 3k4xA1 ARG 548 HB3 -0.05 -0.03 0.04 -0.04 1.80 1.72 3k4xA1 ARG 548 HG2 -0.05 0.35 0.21 -0.04 1.67 2.14 3k4xA1 ARG 548 HG3 -0.04 0.04 0.01 -0.04 1.67 1.64 3k4xA1 ARG 548 HD2 -0.02 -0.13 -0.07 -0.04 3.22 2.96 3k4xA1 ARG 548 HD3 -0.02 0.14 -0.02 -0.04 3.22 3.29 3k4xA1 ILE 549 H -0.12 0.38 -0.38 -0.55 8.25 7.58 3k4xA1 ILE 549 HA 0.03 0.05 0.45 -0.75 4.18 3.95 3k4xA1 ILE 549 HB -0.12 0.12 0.11 -0.04 1.89 1.96 3k4xA1 ILE 549 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 3k4xA1 ILE 549 HG13 -0.01 0.37 0.06 -0.04 1.21 1.59 3k4xA1 ILE 549 HG23 0.24 -0.02 -0.21 -0.04 0.93 0.90 3k4xA1 ILE 549 HD13 0.14 -0.04 -0.10 -0.04 0.88 0.84 3k4xA1 ILE 550 H -0.36 0.53 -0.14 -0.55 8.25 7.73 3k4xA1 ILE 550 HA -0.56 0.01 0.30 -0.75 4.18 3.17 3k4xA1 ILE 550 HB -0.38 0.14 0.03 -0.04 1.89 1.64 3k4xA1 ILE 550 HG12 -1.04 0.43 0.13 -0.04 1.49 0.97 3k4xA1 ILE 550 HG13 -0.84 -0.03 -0.06 -0.04 1.21 0.24 3k4xA1 ILE 550 HG23 -0.32 -0.03 -0.12 -0.04 0.93 0.43 3k4xA1 ILE 550 HD13 -0.31 -0.04 -0.11 -0.04 0.88 0.38 3k4xA1 ASP 551 H -0.19 0.47 -0.33 -0.55 8.40 7.80 3k4xA1 ASP 551 HA -0.16 -0.02 0.44 -0.75 4.63 4.14 3k4xA1 ASP 551 HB2 -0.11 0.09 0.06 -0.04 2.71 2.71 3k4xA1 ASP 551 HB3 -0.09 -0.03 0.02 -0.04 2.70 2.55 3k4xA1 GLY 552 H -0.06 0.35 -0.69 -0.55 8.43 7.48 3k4xA1 GLY 552 HA2 -0.01 0.22 0.24 -0.51 4.01 3.95 3k4xA1 GLY 552 HA3 0.10 0.03 0.24 -0.51 4.01 3.86 3k4xA1 PHE 553 H -0.19 0.28 -0.34 -0.55 8.34 7.54 3k4xA1 PHE 553 HA 0.16 0.14 0.62 -0.75 4.62 4.79 3k4xA1 PHE 553 HB2 0.13 -0.11 0.09 -0.04 3.15 3.22 3k4xA1 PHE 553 HB3 0.16 0.10 -0.26 -0.04 3.06 3.02 3k4xA1 PHE 553 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 3k4xA1 PHE 553 HE2 -0.00 -0.03 -0.24 -0.04 7.38 7.07 3k4xA1 PHE 553 HZ 0.20 -0.03 -0.18 -0.04 7.32 7.28 3k4xA1 LYS 554 H -0.22 0.33 -0.02 -0.55 8.42 7.95 3k4xA1 LYS 554 HA -0.21 0.13 0.50 -0.75 4.32 3.97 3k4xA1 LYS 554 HB2 -0.15 -0.11 0.01 -0.04 1.87 1.58 3k4xA1 LYS 554 HB3 -0.28 0.37 0.08 -0.04 1.79 1.92 3k4xA1 LYS 554 HG2 -0.11 0.06 -0.03 -0.04 1.46 1.33 3k4xA1 LYS 554 HG3 -0.08 -0.02 -0.43 -0.04 1.46 0.88 3k4xA1 LYS 554 HD2 -0.11 -0.05 -0.13 -0.04 1.69 1.36 3k4xA1 LYS 554 HD3 -0.14 0.01 -0.13 -0.04 1.68 1.38 3k4xA1 LYS 554 HE2 -0.07 -0.03 -0.11 -0.04 2.99 2.74 3k4xA1 LYS 554 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.78 3k4xA1 ASP 555 H -0.00 0.08 -0.45 -0.55 8.40 7.49 3k4xA1 ASP 555 HA -0.01 0.14 0.51 -0.75 4.63 4.52 3k4xA1 ASP 555 HB2 0.01 0.03 -0.08 -0.04 2.71 2.63 3k4xA1 ASP 555 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 3k4xA1 CYS 556 H 0.13 0.13 -0.38 -0.55 8.50 7.83 3k4xA1 CYS 556 HA 0.14 0.07 0.52 -0.75 4.58 4.55 3k4xA1 CYS 556 HB2 0.31 0.12 0.06 -0.04 2.97 3.42 3k4xA1 CYS 556 HB3 0.25 -0.09 -0.07 -0.04 2.97 3.03 3k4xA1 VAL 557 H 0.16 0.49 -0.06 -0.55 8.24 8.29 3k4xA1 VAL 557 HA 0.10 0.08 0.89 -0.75 4.13 4.45 3k4xA1 VAL 557 HB 0.10 0.05 -0.12 -0.04 2.12 2.11 3k4xA1 VAL 557 HG13 0.12 -0.04 -0.40 -0.04 0.97 0.62 3k4xA1 VAL 557 HG23 0.26 0.03 -0.15 -0.04 0.95 1.05 3k4xA1 GLN 558 H 0.06 0.07 0.13 -0.55 8.47 8.18 3k4xA1 GLN 558 HA 0.03 0.20 0.67 -0.75 4.36 4.51 3k4xA1 GLN 558 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 3k4xA1 GLN 558 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 3k4xA1 GLN 558 HG2 0.03 -0.09 -0.03 -0.04 2.40 2.27 3k4xA1 GLN 558 HG3 0.02 0.03 0.06 -0.04 2.39 2.45 3k4xA1 GLN 558 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 3k4xA1 GLN 558 HE22 0.02 -0.06 -0.00 -0.04 7.69 7.61 3k4xA1 LEU 559 H 0.06 0.09 0.10 -0.55 8.37 8.08 3k4xA1 LEU 559 HA 0.07 0.28 1.07 -0.75 4.35 5.01 3k4xA1 LEU 559 HB2 0.05 -0.02 0.09 -0.04 1.64 1.71 3k4xA1 LEU 559 HB3 0.05 0.04 -0.06 -0.04 1.64 1.63 3k4xA1 LEU 559 HG 0.04 -0.12 -0.19 -0.04 1.64 1.32 3k4xA1 LEU 559 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 3k4xA1 LEU 559 HD23 0.05 0.04 -0.09 -0.04 0.89 0.85 3k4xA1 VAL 560 H 0.11 0.53 0.25 -0.55 8.24 8.58 3k4xA1 VAL 560 HA 0.02 0.11 0.76 -0.75 4.13 4.27 3k4xA1 VAL 560 HB 0.08 0.03 -0.29 -0.04 2.12 1.90 3k4xA1 VAL 560 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.96 3k4xA1 VAL 560 HG23 -0.25 0.04 -0.24 -0.04 0.95 0.46 3k4xA1 ASN 561 H -0.04 0.20 0.15 -0.55 8.53 8.30 3k4xA1 ASN 561 HA 0.09 0.09 0.67 -0.75 4.76 4.86 3k4xA1 ASN 561 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 3k4xA1 ASN 561 HB3 0.02 -0.03 -0.10 -0.04 2.79 2.65 3k4xA1 ASN 561 HD21 0.03 0.73 0.01 -0.04 7.03 7.76 3k4xA1 ASN 561 HD22 0.01 -0.10 -0.04 -0.04 7.74 7.58 3k4xA1 PHE 562 H 0.27 0.44 -0.01 -0.55 8.34 8.48 3k4xA1 PHE 562 HA 0.08 0.27 0.95 -0.75 4.62 5.16 3k4xA1 PHE 562 HB2 0.11 0.08 0.23 -0.04 3.15 3.53 3k4xA1 PHE 562 HB3 0.12 -0.02 0.02 -0.04 3.06 3.15 3k4xA1 PHE 562 HD2 0.17 0.08 -0.11 -0.04 7.28 7.37 3k4xA1 PHE 562 HE2 0.24 -0.02 -0.16 -0.04 7.38 7.40 3k4xA1 PHE 562 HZ 0.29 -0.01 -0.16 -0.04 7.32 7.40 3k4xA1 GLN 563 H 0.04 0.40 0.11 -0.55 8.47 8.47 3k4xA1 GLN 563 HA 0.07 0.07 0.69 -0.75 4.36 4.43 3k4xA1 GLN 563 HB2 0.02 -0.01 0.15 -0.04 2.15 2.27 3k4xA1 GLN 563 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 3k4xA1 GLN 563 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 3k4xA1 GLN 563 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.34 3k4xA1 GLN 563 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 3k4xA1 GLN 563 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.65 3k4xA1 CYS 564 H 0.07 0.83 0.50 -0.55 8.50 9.34 3k4xA1 CYS 564 HA 0.11 0.15 1.04 -0.75 4.58 5.12 3k4xA1 CYS 564 HB2 0.04 -0.02 0.24 -0.04 2.97 3.19 3k4xA1 CYS 564 HB3 0.07 0.01 0.01 -0.04 2.97 3.02 3k4xA1 LYS 565 H 0.09 0.68 0.32 -0.55 8.42 8.96 3k4xA1 LYS 565 HA 0.02 0.20 0.88 -0.75 4.32 4.67 3k4xA1 LYS 565 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 3k4xA1 LYS 565 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 3k4xA1 LYS 565 HG2 0.02 0.05 -0.33 -0.04 1.46 1.16 3k4xA1 LYS 565 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.32 3k4xA1 LYS 565 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 3k4xA1 LYS 565 HD3 0.00 0.35 -0.36 -0.04 1.68 1.63 3k4xA1 LYS 565 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 3k4xA1 LYS 565 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 3k4xA1 GLU 566 H 0.02 0.18 0.13 -0.55 8.60 8.39 3k4xA1 GLU 566 HA 0.13 0.12 0.38 -0.75 4.29 4.17 3k4xA1 GLU 566 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 3k4xA1 GLU 566 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3k4xA1 GLU 566 HG2 0.00 0.00 0.06 -0.04 2.34 2.37 3k4xA1 GLU 566 HG3 0.01 0.21 0.09 -0.04 2.34 2.61 3k4xA1 ASP 567 H 0.02 0.01 -0.39 -0.55 8.40 7.50 3k4xA1 ASP 567 HA -0.04 0.21 0.81 -0.75 4.63 4.86 3k4xA1 ASP 567 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.76 3k4xA1 ASP 567 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.63 3k4xA1 GLY 568 H -0.04 0.33 -0.24 -0.55 8.43 7.93 3k4xA1 GLY 568 HA2 -0.53 0.04 0.19 -0.51 4.01 3.20 3k4xA1 GLY 568 HA3 -0.11 0.26 0.91 -0.51 4.01 4.57 3k4xA1 ILE 569 H 0.11 0.54 0.28 -0.55 8.25 8.63 3k4xA1 ILE 569 HA 0.13 0.27 1.06 -0.75 4.18 4.89 3k4xA1 ILE 569 HB 0.29 -0.05 0.11 -0.04 1.89 2.20 3k4xA1 ILE 569 HG12 0.20 0.03 -0.12 -0.04 1.49 1.56 3k4xA1 ILE 569 HG13 0.25 -0.04 -0.09 -0.04 1.21 1.28 3k4xA1 ILE 569 HG23 0.37 0.01 -0.26 -0.04 0.93 1.00 3k4xA1 ILE 569 HD13 0.20 0.00 -0.08 -0.04 0.88 0.96 3k4xA1 ILE 570 H 0.07 0.76 0.33 -0.55 8.25 8.86 3k4xA1 ILE 570 HA -0.05 0.20 0.88 -0.75 4.18 4.45 3k4xA1 ILE 570 HB -0.06 0.05 0.11 -0.04 1.89 1.95 3k4xA1 ILE 570 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.32 3k4xA1 ILE 570 HG13 0.01 0.17 0.11 -0.04 1.21 1.47 3k4xA1 ILE 570 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 3k4xA1 ILE 570 HD13 -0.02 -0.02 -0.22 -0.04 0.88 0.57 3k4xA1 ALA 571 H -0.14 0.56 0.28 -0.55 8.40 8.55 3k4xA1 ALA 571 HA -0.16 0.08 0.81 -0.75 4.34 4.31 3k4xA1 ALA 571 HB3 -0.47 0.00 -0.03 -0.04 1.41 0.87 3k4xA1 GLN 572 H -0.11 0.17 0.24 -0.55 8.47 8.23 3k4xA1 GLN 572 HA -0.11 0.40 1.15 -0.75 4.36 5.04 3k4xA1 GLN 572 HB2 -0.06 -0.06 0.14 -0.04 2.15 2.13 3k4xA1 GLN 572 HB3 -0.05 0.01 0.00 -0.04 2.02 1.93 3k4xA1 GLN 572 HG2 -0.06 -0.00 -0.04 -0.04 2.40 2.25 3k4xA1 GLN 572 HG3 -0.05 0.07 0.04 -0.04 2.39 2.40 3k4xA1 GLN 572 HE21 -0.04 -0.01 -0.12 -0.04 6.97 6.76 3k4xA1 GLN 572 HE22 -0.03 0.05 -0.12 -0.04 7.69 7.56 3k4xA1 ALA 573 H -0.06 0.50 0.30 -0.55 8.40 8.59 3k4xA1 ALA 573 HA -0.01 0.08 0.76 -0.75 4.34 4.42 3k4xA1 ALA 573 HB3 0.00 0.02 -0.06 -0.04 1.41 1.34 3k4xA1 VAL 574 H 0.03 0.25 0.19 -0.55 8.24 8.16 3k4xA1 VAL 574 HA 0.06 0.36 1.14 -0.75 4.13 4.93 3k4xA1 VAL 574 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 3k4xA1 VAL 574 HG13 0.05 0.11 -0.07 -0.04 0.97 1.01 3k4xA1 VAL 574 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 3k4xA1 ASP 575 H 0.08 0.30 0.19 -0.55 8.40 8.43 3k4xA1 ASP 575 HA 0.08 0.09 0.56 -0.75 4.63 4.61 3k4xA1 ASP 575 HB2 0.12 -0.07 0.23 -0.04 2.71 2.95 3k4xA1 ASP 575 HB3 0.13 0.33 0.18 -0.04 2.70 3.29 3k4xA1 ASP 576 H 0.07 0.16 0.24 -0.55 8.40 8.32 3k4xA1 ASP 576 HA 0.05 0.14 0.40 -0.75 4.63 4.47 3k4xA1 ASP 576 HB2 0.06 -0.04 0.17 -0.04 2.71 2.86 3k4xA1 ASP 576 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 3k4xA1 SER 577 H 0.10 0.04 -0.15 -0.55 8.46 7.91 3k4xA1 SER 577 HA 0.07 0.12 0.40 -0.75 4.49 4.33 3k4xA1 SER 577 HB2 0.16 0.05 0.12 -0.04 3.95 4.23 3k4xA1 SER 577 HB3 0.16 0.03 0.11 -0.04 3.93 4.20 3k4xA1 ARG 578 H 0.06 0.41 -0.59 -0.55 8.46 7.79 3k4xA1 ARG 578 HA 0.04 0.09 0.24 -0.75 4.34 3.95 3k4xA1 ARG 578 HB2 0.03 0.24 -0.21 -0.04 1.90 1.91 3k4xA1 ARG 578 HB3 0.03 -0.06 0.15 -0.04 1.80 1.89 3k4xA1 ARG 578 HG2 0.04 0.21 -0.09 -0.04 1.67 1.78 3k4xA1 ARG 578 HG3 0.03 -0.05 -0.04 -0.04 1.67 1.57 3k4xA1 ARG 578 HD2 0.03 -0.06 0.02 -0.04 3.22 3.18 3k4xA1 ARG 578 HD3 0.04 -0.03 0.05 -0.04 3.22 3.24 3k4xA1 VAL 579 H -0.02 -0.09 -0.53 -0.55 8.24 7.05 3k4xA1 VAL 579 HA -0.02 0.23 0.67 -0.75 4.13 4.25 3k4xA1 VAL 579 HB -0.11 0.07 0.11 -0.04 2.12 2.15 3k4xA1 VAL 579 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.86 3k4xA1 VAL 579 HG23 -0.76 -0.06 -0.12 -0.04 0.95 -0.03 3k4xA1 LEU 580 H -0.03 -0.03 -0.02 -0.55 8.37 7.74 3k4xA1 LEU 580 HA 0.05 0.37 1.05 -0.75 4.35 5.06 3k4xA1 LEU 580 HB2 -0.10 -0.05 -0.06 -0.04 1.64 1.40 3k4xA1 LEU 580 HB3 0.08 -0.09 0.09 -0.04 1.64 1.68 3k4xA1 LEU 580 HG 0.22 0.01 -0.36 -0.04 1.64 1.48 3k4xA1 LEU 580 HD13 0.22 0.01 -0.17 -0.04 0.93 0.96 3k4xA1 LEU 580 HD23 0.25 -0.00 -0.08 -0.04 0.89 1.01 3k4xA1 LEU 581 H 0.18 0.53 0.25 -0.55 8.37 8.78 3k4xA1 LEU 581 HA 0.07 0.25 1.11 -0.75 4.35 5.03 3k4xA1 LEU 581 HB2 0.05 0.03 0.00 -0.04 1.64 1.69 3k4xA1 LEU 581 HB3 0.18 0.03 0.22 -0.04 1.64 2.03 3k4xA1 LEU 581 HG 0.11 -0.05 -0.36 -0.04 1.64 1.30 3k4xA1 LEU 581 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 3k4xA1 LEU 581 HD23 -0.21 -0.00 -0.04 -0.04 0.89 0.59 3k4xA1 VAL 582 H 0.01 0.85 0.37 -0.55 8.24 8.92 3k4xA1 VAL 582 HA -0.20 0.33 1.15 -0.75 4.13 4.66 3k4xA1 VAL 582 HB -0.13 -0.05 0.13 -0.04 2.12 2.03 3k4xA1 VAL 582 HG13 -0.66 0.01 -0.16 -0.04 0.97 0.12 3k4xA1 VAL 582 HG23 0.16 -0.00 -0.14 -0.04 0.95 0.92 3k4xA1 SER 583 H -0.14 0.75 0.35 -0.55 8.46 8.88 3k4xA1 SER 583 HA -0.11 0.30 1.22 -0.75 4.49 5.14 3k4xA1 SER 583 HB2 0.12 -0.02 -0.03 -0.04 3.95 3.97 3k4xA1 SER 583 HB3 0.24 -0.09 0.18 -0.04 3.93 4.22 3k4xA1 LEU 584 H -0.25 0.82 0.41 -0.55 8.37 8.81 3k4xA1 LEU 584 HA -0.32 0.24 1.10 -0.75 4.35 4.62 3k4xA1 LEU 584 HB2 -0.56 0.01 -0.02 -0.04 1.64 1.04 3k4xA1 LEU 584 HB3 -0.30 -0.03 0.11 -0.04 1.64 1.38 3k4xA1 LEU 584 HG -0.05 -0.00 -0.27 -0.04 1.64 1.28 3k4xA1 LEU 584 HD13 -0.07 0.02 0.04 -0.04 0.93 0.89 3k4xA1 LEU 584 HD23 0.30 -0.00 -0.17 -0.04 0.89 0.97 3k4xA1 GLU 585 H -0.43 0.48 0.32 -0.55 8.60 8.43 3k4xA1 GLU 585 HA -0.21 0.21 0.73 -0.75 4.29 4.27 3k4xA1 GLU 585 HB2 -0.68 0.06 -0.20 -0.04 2.09 1.22 3k4xA1 GLU 585 HB3 -1.43 -0.09 0.06 -0.04 1.99 0.48 3k4xA1 GLU 585 HG2 -0.13 0.06 -0.09 -0.04 2.34 2.15 3k4xA1 GLU 585 HG3 -0.07 -0.03 -0.10 -0.04 2.34 2.10 3k4xA1 ILE 586 H -0.03 0.89 0.29 -0.55 8.25 8.85 3k4xA1 ILE 586 HA -0.06 0.13 1.07 -0.75 4.18 4.56 3k4xA1 ILE 586 HB 0.17 -0.11 0.23 -0.04 1.89 2.15 3k4xA1 ILE 586 HG12 0.07 0.04 -0.14 -0.04 1.49 1.42 3k4xA1 ILE 586 HG13 0.10 -0.05 -0.22 -0.04 1.21 1.01 3k4xA1 ILE 586 HG23 -0.22 0.04 -0.09 -0.04 0.93 0.62 3k4xA1 ILE 586 HD13 0.38 -0.00 -0.08 -0.04 0.88 1.13 3k4xA1 GLY 587 H -0.05 0.68 0.35 -0.55 8.43 8.87 3k4xA1 GLY 587 HA2 -0.04 0.18 0.57 -0.51 4.01 4.21 3k4xA1 GLY 587 HA3 -0.02 0.05 0.45 -0.51 4.01 3.98 3k4xA1 VAL 588 H -0.08 0.29 0.17 -0.55 8.24 8.07 3k4xA1 VAL 588 HA -0.07 0.08 0.36 -0.75 4.13 3.75 3k4xA1 VAL 588 HB -0.05 -0.04 0.10 -0.04 2.12 2.09 3k4xA1 VAL 588 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3k4xA1 VAL 588 HG23 -0.32 0.08 -0.11 -0.04 0.95 0.56 3k4xA1 GLU 589 H -0.01 0.05 -0.19 -0.55 8.60 7.91 3k4xA1 GLU 589 HA 0.02 0.14 0.35 -0.75 4.29 4.05 3k4xA1 GLU 589 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.03 3k4xA1 GLU 589 HB3 0.00 0.03 0.09 -0.04 1.99 2.06 3k4xA1 GLU 589 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 3k4xA1 GLU 589 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 3k4xA1 ALA 590 H -0.06 0.39 -0.79 -0.55 8.40 7.39 3k4xA1 ALA 590 HA -0.08 0.11 0.71 -0.75 4.34 4.33 3k4xA1 ALA 590 HB3 -0.24 0.04 0.05 -0.04 1.41 1.21 3k4xA1 PHE 591 H 0.07 0.51 -0.11 -0.55 8.34 8.26 3k4xA1 PHE 591 HA -0.10 0.03 0.90 -0.75 4.62 4.70 3k4xA1 PHE 591 HB2 -0.06 0.07 -0.05 -0.04 3.15 3.07 3k4xA1 PHE 591 HB3 -0.12 0.10 0.06 -0.04 3.06 3.06 3k4xA1 PHE 591 HD2 -0.57 0.01 -0.17 -0.04 7.28 6.51 3k4xA1 PHE 591 HE2 -0.84 0.03 -0.18 -0.04 7.38 6.34 3k4xA1 PHE 591 HZ -0.09 -0.04 -0.07 -0.04 7.32 7.08 3k4xA1 GLN 592 H 0.11 0.43 0.36 -0.55 8.47 8.82 3k4xA1 GLN 592 HA 0.06 0.08 0.64 -0.75 4.36 4.39 3k4xA1 GLN 592 HB2 0.06 -0.10 0.04 -0.04 2.15 2.11 3k4xA1 GLN 592 HB3 0.06 0.12 -0.09 -0.04 2.02 2.06 3k4xA1 GLN 592 HG2 0.03 -0.01 -0.10 -0.04 2.40 2.28 3k4xA1 GLN 592 HG3 0.03 -0.03 0.08 -0.04 2.39 2.44 3k4xA1 GLN 592 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 3k4xA1 GLN 592 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 3k4xA1 GLU 593 H 0.10 0.33 0.07 -0.55 8.60 8.55 3k4xA1 GLU 593 HA 0.04 0.10 0.50 -0.75 4.29 4.18 3k4xA1 GLU 593 HB2 0.00 0.15 -0.10 -0.04 2.09 2.10 3k4xA1 GLU 593 HB3 -0.01 -0.09 -0.05 -0.04 1.99 1.80 3k4xA1 GLU 593 HG2 -0.07 0.04 -0.24 -0.04 2.34 2.04 3k4xA1 GLU 593 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 3k4xA1 TYR 594 H 0.02 0.25 0.16 -0.55 8.29 8.17 3k4xA1 TYR 594 HA -0.32 0.20 0.96 -0.75 4.56 4.64 3k4xA1 TYR 594 HB2 -0.29 0.03 -0.22 -0.04 3.06 2.53 3k4xA1 TYR 594 HB3 -0.14 -0.01 0.03 -0.04 2.98 2.81 3k4xA1 TYR 594 HD2 -0.94 0.00 -0.11 -0.04 7.15 6.06 3k4xA1 TYR 594 HE2 -0.43 0.04 -0.11 -0.04 6.85 6.32 3k4xA1 ARG 595 H -0.74 0.37 0.18 -0.55 8.46 7.71 3k4xA1 ARG 595 HA -0.16 0.14 0.83 -0.75 4.34 4.39 3k4xA1 ARG 595 HB2 -0.14 0.05 -0.08 -0.04 1.90 1.69 3k4xA1 ARG 595 HB3 -0.22 0.00 0.12 -0.04 1.80 1.66 3k4xA1 ARG 595 HG2 -0.14 -0.05 -0.24 -0.04 1.67 1.20 3k4xA1 ARG 595 HG3 -0.09 -0.01 0.01 -0.04 1.67 1.53 3k4xA1 ARG 595 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 3k4xA1 ARG 595 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.08 3k4xA1 CYS 596 H -0.11 0.22 -0.00 -0.55 8.50 8.05 3k4xA1 CYS 596 HA -0.16 0.18 0.59 -0.75 4.58 4.43 3k4xA1 CYS 596 HB2 -0.06 0.00 -0.29 -0.04 2.97 2.58 3k4xA1 CYS 596 HB3 -0.02 -0.09 -0.15 -0.04 2.97 2.67 3k4xA1 ASP 597 H -0.06 0.26 0.05 -0.55 8.40 8.10 3k4xA1 ASP 597 HA -0.01 0.09 0.64 -0.75 4.63 4.60 3k4xA1 ASP 597 HB2 0.00 0.06 0.06 -0.04 2.71 2.78 3k4xA1 ASP 597 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 3k4xA1 HIS 598 H 0.04 0.18 -0.08 -0.55 8.41 8.00 3k4xA1 HIS 598 HA -0.02 0.16 0.69 -0.75 4.63 4.71 3k4xA1 HIS 598 HB2 -0.02 -0.05 -0.23 -0.04 3.26 2.91 3k4xA1 HIS 598 HB3 -0.02 0.03 -0.01 -0.04 3.20 3.15 3k4xA1 HIS 598 HD2 -0.01 0.14 -0.12 -0.04 6.97 6.93 3k4xA1 HIS 598 HE1 -0.00 -0.06 0.03 -0.04 7.75 7.68 3k4xA1 PRO 599 HA -0.04 0.20 0.59 -0.51 4.44 4.69 3k4xA1 PRO 599 HB2 -0.13 -0.01 0.16 -0.04 2.28 2.26 3k4xA1 PRO 599 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 3k4xA1 PRO 599 HG2 -0.19 0.01 0.11 -0.04 2.03 1.91 3k4xA1 PRO 599 HG3 -0.11 -0.05 0.10 -0.04 2.03 1.93 3k4xA1 PRO 599 HD2 -0.88 0.10 0.21 -0.04 3.68 3.07 3k4xA1 PRO 599 HD3 -0.25 0.15 0.11 -0.04 3.65 3.63 3k4xA1 VAL 600 H 0.02 0.25 0.40 -0.55 8.24 8.35 3k4xA1 VAL 600 HA 0.06 0.19 1.01 -0.75 4.13 4.64 3k4xA1 VAL 600 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 3k4xA1 VAL 600 HG13 0.06 0.10 -0.09 -0.04 0.97 1.00 3k4xA1 VAL 600 HG23 0.01 -0.01 0.04 -0.04 0.95 0.94 3k4xA1 THR 601 H 0.05 0.26 0.18 -0.55 8.28 8.22 3k4xA1 THR 601 HA 0.08 0.21 0.96 -0.75 4.39 4.89 3k4xA1 THR 601 HB 0.05 0.02 0.12 -0.04 4.32 4.47 3k4xA1 THR 601 HG23 0.06 -0.03 -0.23 -0.04 1.22 0.97 3k4xA1 LEU 602 H 0.15 0.56 0.07 -0.55 8.37 8.61 3k4xA1 LEU 602 HA 0.09 0.21 0.90 -0.75 4.35 4.79 3k4xA1 LEU 602 HB2 0.18 0.01 0.20 -0.04 1.64 1.98 3k4xA1 LEU 602 HB3 0.10 0.01 -0.04 -0.04 1.64 1.66 3k4xA1 LEU 602 HG 0.03 -0.01 -0.09 -0.04 1.64 1.54 3k4xA1 LEU 602 HD13 0.04 0.03 -0.27 -0.04 0.93 0.69 3k4xA1 LEU 602 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.76 3k4xA1 GLY 603 H 0.09 0.25 0.08 -0.55 8.43 8.31 3k4xA1 GLY 603 HA2 0.14 0.08 0.69 -0.51 4.01 4.41 3k4xA1 GLY 603 HA3 0.09 0.17 0.41 -0.51 4.01 4.17 3k4xA1 MET 604 H 0.20 0.58 0.35 -0.55 8.47 9.05 3k4xA1 MET 604 HA 0.10 0.20 0.96 -0.75 4.52 5.03 3k4xA1 MET 604 HB2 0.25 0.02 -0.06 -0.04 2.15 2.32 3k4xA1 MET 604 HB3 0.10 -0.03 -0.09 -0.04 2.03 1.97 3k4xA1 MET 604 HG2 0.10 0.06 -0.42 -0.04 2.63 2.33 3k4xA1 MET 604 HG3 0.22 0.19 -0.43 -0.04 2.56 2.49 3k4xA1 MET 604 HE3 -0.27 -0.00 -0.10 -0.04 2.10 1.68 3k4xA1 ASP 605 H 0.07 0.25 0.13 -0.55 8.40 8.30 3k4xA1 ASP 605 HA 0.06 0.27 0.99 -0.75 4.63 5.20 3k4xA1 ASP 605 HB2 0.04 0.08 0.10 -0.04 2.71 2.90 3k4xA1 ASP 605 HB3 0.03 -0.02 0.25 -0.04 2.70 2.92 3k4xA1 LEU 606 H 0.05 0.61 0.24 -0.55 8.37 8.73 3k4xA1 LEU 606 HA 0.00 -0.01 0.24 -0.75 4.35 3.84 3k4xA1 LEU 606 HB2 -0.03 0.13 0.17 -0.04 1.64 1.87 3k4xA1 LEU 606 HB3 -0.12 -0.01 0.03 -0.04 1.64 1.50 3k4xA1 LEU 606 HG 0.08 0.05 -0.06 -0.04 1.64 1.67 3k4xA1 LEU 606 HD13 -0.14 0.10 -0.09 -0.04 0.93 0.76 3k4xA1 LEU 606 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.86 3k4xA1 THR 607 H -0.00 0.16 -0.17 -0.55 8.28 7.71 3k4xA1 THR 607 HA -0.04 0.10 0.41 -0.75 4.39 4.12 3k4xA1 THR 607 HB -0.00 -0.04 0.02 -0.04 4.32 4.26 3k4xA1 THR 607 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.14 3k4xA1 SER 608 H 0.00 0.24 -0.24 -0.55 8.46 7.93 3k4xA1 SER 608 HA -0.00 0.10 0.59 -0.75 4.49 4.41 3k4xA1 SER 608 HB2 0.02 0.11 0.18 -0.04 3.95 4.22 3k4xA1 SER 608 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 3k4xA1 LEU 609 H -0.00 0.44 -0.02 -0.55 8.37 8.24 3k4xA1 LEU 609 HA 0.00 0.01 0.28 -0.75 4.35 3.90 3k4xA1 LEU 609 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.51 3k4xA1 LEU 609 HB3 -0.04 0.06 0.01 -0.04 1.64 1.63 3k4xA1 LEU 609 HG -0.07 0.01 -0.17 -0.04 1.64 1.37 3k4xA1 LEU 609 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 3k4xA1 LEU 609 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.60 3k4xA1 SER 610 H -0.06 0.50 -0.43 -0.55 8.46 7.93 3k4xA1 SER 610 HA -0.10 0.03 0.41 -0.75 4.49 4.08 3k4xA1 SER 610 HB2 -0.10 0.05 0.03 -0.04 3.95 3.89 3k4xA1 SER 610 HB3 -0.07 0.11 0.10 -0.04 3.93 4.03 3k4xA1 LYS 611 H -0.05 0.37 -0.09 -0.55 8.42 8.09 3k4xA1 LYS 611 HA -0.07 0.02 0.30 -0.75 4.32 3.82 3k4xA1 LYS 611 HB2 -0.03 0.12 0.11 -0.04 1.87 2.03 3k4xA1 LYS 611 HB3 -0.04 0.00 -0.02 -0.04 1.79 1.69 3k4xA1 LYS 611 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 3k4xA1 LYS 611 HG3 -0.04 0.19 0.17 -0.04 1.46 1.74 3k4xA1 LYS 611 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 3k4xA1 LYS 611 HD3 -0.02 0.10 0.03 -0.04 1.68 1.75 3k4xA1 LYS 611 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 3k4xA1 LYS 611 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3k4xA1 ILE 612 H -0.06 0.30 -0.53 -0.55 8.25 7.41 3k4xA1 ILE 612 HA -0.26 0.07 0.39 -0.75 4.18 3.64 3k4xA1 ILE 612 HB -0.01 0.08 -0.02 -0.04 1.89 1.90 3k4xA1 ILE 612 HG12 0.01 0.00 -0.12 -0.04 1.49 1.34 3k4xA1 ILE 612 HG13 -0.01 0.14 -0.07 -0.04 1.21 1.24 3k4xA1 ILE 612 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.60 3k4xA1 ILE 612 HD13 0.08 -0.03 -0.21 -0.04 0.88 0.68 3k4xA1 LEU 613 H -0.06 0.46 -0.14 -0.55 8.37 8.09 3k4xA1 LEU 613 HA 0.19 -0.01 0.40 -0.75 4.35 4.17 3k4xA1 LEU 613 HB2 -0.07 0.17 0.18 -0.04 1.64 1.87 3k4xA1 LEU 613 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 3k4xA1 LEU 613 HG 0.12 -0.07 -0.08 -0.04 1.64 1.57 3k4xA1 LEU 613 HD13 0.16 0.04 -0.11 -0.04 0.93 0.98 3k4xA1 LEU 613 HD23 -0.31 -0.02 -0.15 -0.04 0.89 0.38 3k4xA1 ARG 614 H -0.12 0.40 -0.42 -0.55 8.46 7.76 3k4xA1 ARG 614 HA -0.11 0.03 0.41 -0.75 4.34 3.92 3k4xA1 ARG 614 HB2 -0.11 0.14 -0.02 -0.04 1.90 1.87 3k4xA1 ARG 614 HB3 -0.10 -0.07 -0.04 -0.04 1.80 1.55 3k4xA1 ARG 614 HG2 -0.09 -0.07 -0.11 -0.04 1.67 1.36 3k4xA1 ARG 614 HG3 -0.09 0.38 -0.13 -0.04 1.67 1.79 3k4xA1 ARG 614 HD2 -0.08 -0.08 -0.20 -0.04 3.22 2.83 3k4xA1 ARG 614 HD3 -0.08 0.02 -0.12 -0.04 3.22 3.00 3k4xA1 CYS 615 H -0.28 0.22 -0.37 -0.55 8.50 7.52 3k4xA1 CYS 615 HA -0.20 0.00 0.28 -0.75 4.58 3.92 3k4xA1 CYS 615 HB2 -0.69 0.07 0.10 -0.04 2.97 2.40 3k4xA1 CYS 615 HB3 -0.20 -0.12 -0.07 -0.04 2.97 2.54 3k4xA1 GLY 616 H -0.99 0.20 -0.16 -0.55 8.43 6.94 3k4xA1 GLY 616 HA2 -0.57 -0.07 0.31 -0.51 4.01 3.17 3k4xA1 GLY 616 HA3 -1.92 0.01 0.19 -0.51 4.01 1.78 3k4xA1 ASN 617 H -0.12 0.01 0.11 -0.55 8.53 7.99 3k4xA1 ASN 617 HA -0.07 0.20 0.48 -0.75 4.76 4.63 3k4xA1 ASN 617 HB2 0.01 -0.04 0.15 -0.04 2.88 2.96 3k4xA1 ASN 617 HB3 -0.00 -0.16 0.09 -0.04 2.79 2.67 3k4xA1 ASN 617 HD21 -0.02 0.04 0.01 -0.04 7.03 7.01 3k4xA1 ASN 617 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.66 3k4xA1 ASN 618 H -0.02 0.20 0.16 -0.55 8.53 8.32 3k4xA1 ASN 618 HA 0.03 0.13 0.34 -0.75 4.76 4.50 3k4xA1 ASN 618 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 3k4xA1 ASN 618 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.77 3k4xA1 ASN 618 HD21 -0.04 0.07 -0.00 -0.04 7.03 7.02 3k4xA1 ASN 618 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 3k4xA1 THR 619 H 0.02 -0.02 -0.29 -0.55 8.28 7.44 3k4xA1 THR 619 HA 0.03 0.14 0.71 -0.75 4.39 4.52 3k4xA1 THR 619 HB 0.02 0.03 0.07 -0.04 4.32 4.40 3k4xA1 THR 619 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 3k4xA1 ASP 620 H 0.07 -0.01 -0.24 -0.55 8.40 7.67 3k4xA1 ASP 620 HA 0.08 0.05 0.48 -0.75 4.63 4.48 3k4xA1 ASP 620 HB2 0.22 0.16 0.06 -0.04 2.71 3.10 3k4xA1 ASP 620 HB3 0.22 0.07 0.07 -0.04 2.70 3.02 3k4xA1 THR 621 H 0.09 0.48 0.31 -0.55 8.28 8.61 3k4xA1 THR 621 HA 0.09 0.22 0.73 -0.75 4.39 4.67 3k4xA1 THR 621 HB 0.05 -0.04 0.14 -0.04 4.32 4.44 3k4xA1 THR 621 HG23 0.03 0.00 -0.24 -0.04 1.22 0.98 3k4xA1 LEU 622 H 0.11 0.21 0.12 -0.55 8.37 8.26 3k4xA1 LEU 622 HA -0.24 0.36 0.94 -0.75 4.35 4.66 3k4xA1 LEU 622 HB2 -0.11 0.02 -0.02 -0.04 1.64 1.49 3k4xA1 LEU 622 HB3 0.09 -0.09 0.15 -0.04 1.64 1.75 3k4xA1 LEU 622 HG 0.04 -0.04 -0.25 -0.04 1.64 1.35 3k4xA1 LEU 622 HD13 -0.66 0.01 -0.15 -0.04 0.93 0.10 3k4xA1 LEU 622 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.69 3k4xA1 THR 623 H -0.13 0.65 0.34 -0.55 8.28 8.60 3k4xA1 THR 623 HA -0.04 0.30 1.14 -0.75 4.39 5.04 3k4xA1 THR 623 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 3k4xA1 THR 623 HG23 -0.08 -0.01 -0.33 -0.04 1.22 0.76 3k4xA1 LEU 624 H -0.12 0.69 0.32 -0.55 8.37 8.71 3k4xA1 LEU 624 HA -0.09 0.31 0.99 -0.75 4.35 4.81 3k4xA1 LEU 624 HB2 -0.16 -0.09 0.18 -0.04 1.64 1.52 3k4xA1 LEU 624 HB3 -0.12 0.02 0.00 -0.04 1.64 1.51 3k4xA1 LEU 624 HG -0.04 0.07 0.02 -0.04 1.64 1.64 3k4xA1 LEU 624 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.54 3k4xA1 LEU 624 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 3k4xA1 ILE 625 H -0.06 0.61 0.42 -0.55 8.25 8.67 3k4xA1 ILE 625 HA -0.10 0.49 1.16 -0.75 4.18 4.98 3k4xA1 ILE 625 HB -0.04 -0.08 0.12 -0.04 1.89 1.85 3k4xA1 ILE 625 HG12 -0.08 0.04 -0.21 -0.04 1.49 1.21 3k4xA1 ILE 625 HG13 -0.06 0.04 -0.36 -0.04 1.21 0.78 3k4xA1 ILE 625 HG23 -0.05 0.00 -0.06 -0.04 0.93 0.78 3k4xA1 ILE 625 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.70 3k4xA1 ALA 626 H -0.07 0.66 0.29 -0.55 8.40 8.74 3k4xA1 ALA 626 HA -0.02 0.02 0.76 -0.75 4.34 4.35 3k4xA1 ALA 626 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 3k4xA1 ASP 627 H -0.02 0.08 0.11 -0.55 8.40 8.03 3k4xA1 ASP 627 HA -0.03 0.13 0.54 -0.75 4.63 4.52 3k4xA1 ASP 627 HB2 -0.01 0.06 -0.03 -0.04 2.71 2.68 3k4xA1 ASP 627 HB3 -0.02 -0.10 0.11 -0.04 2.70 2.64 3k4xA1 ASN 628 H -0.04 0.08 0.12 -0.55 8.53 8.15 3k4xA1 ASN 628 HA -0.03 0.13 0.35 -0.75 4.76 4.46 3k4xA1 ASN 628 HB2 -0.07 -0.00 0.12 -0.04 2.88 2.88 3k4xA1 ASN 628 HB3 -0.08 -0.06 0.08 -0.04 2.79 2.69 3k4xA1 ASN 628 HD21 -0.34 0.00 -0.03 -0.04 7.03 6.62 3k4xA1 ASN 628 HD22 -0.14 -0.03 -0.02 -0.04 7.74 7.51 3k4xA1 THR 629 H -0.03 0.01 -0.22 -0.55 8.28 7.49 3k4xA1 THR 629 HA -0.01 0.26 0.88 -0.75 4.39 4.76 3k4xA1 THR 629 HB -0.01 0.04 0.01 -0.04 4.32 4.31 3k4xA1 THR 629 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 3k4xA1 PRO 630 HA 0.01 -0.06 0.42 -0.51 4.44 4.30 3k4xA1 PRO 630 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 3k4xA1 PRO 630 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 3k4xA1 PRO 630 HG2 0.04 -0.07 0.08 -0.04 2.03 2.03 3k4xA1 PRO 630 HG3 0.02 0.26 -0.04 -0.04 2.03 2.23 3k4xA1 PRO 630 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 3k4xA1 PRO 630 HD3 0.01 0.58 0.11 -0.04 3.65 4.31 3k4xA1 ASP 631 H 0.01 0.03 0.34 -0.55 8.40 8.23 3k4xA1 ASP 631 HA 0.02 0.20 0.86 -0.75 4.63 4.95 3k4xA1 ASP 631 HB2 0.01 0.03 0.02 -0.04 2.71 2.74 3k4xA1 ASP 631 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 3k4xA1 SER 632 H 0.01 0.06 0.32 -0.55 8.46 8.31 3k4xA1 SER 632 HA 0.03 0.03 0.78 -0.75 4.49 4.58 3k4xA1 SER 632 HB2 0.02 -0.08 -0.07 -0.04 3.95 3.78 3k4xA1 SER 632 HB3 0.03 0.15 -0.04 -0.04 3.93 4.03 3k4xA1 ILE 633 H 0.03 0.59 0.32 -0.55 8.25 8.64 3k4xA1 ILE 633 HA 0.00 0.24 1.10 -0.75 4.18 4.77 3k4xA1 ILE 633 HB 0.02 -0.03 -0.02 -0.04 1.89 1.82 3k4xA1 ILE 633 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.30 3k4xA1 ILE 633 HG13 -0.02 0.08 0.02 -0.04 1.21 1.25 3k4xA1 ILE 633 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 3k4xA1 ILE 633 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 3k4xA1 ILE 634 H -0.01 0.67 0.38 -0.55 8.25 8.73 3k4xA1 ILE 634 HA 0.03 0.25 1.16 -0.75 4.18 4.87 3k4xA1 ILE 634 HB -0.02 -0.01 0.25 -0.04 1.89 2.07 3k4xA1 ILE 634 HG12 0.02 0.05 -0.07 -0.04 1.49 1.44 3k4xA1 ILE 634 HG13 0.00 -0.03 -0.14 -0.04 1.21 1.01 3k4xA1 ILE 634 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 3k4xA1 ILE 634 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3k4xA1 LEU 635 H 0.07 0.46 0.18 -0.55 8.37 8.54 3k4xA1 LEU 635 HA -0.09 0.17 0.91 -0.75 4.35 4.59 3k4xA1 LEU 635 HB2 0.13 -0.05 0.09 -0.04 1.64 1.78 3k4xA1 LEU 635 HB3 -0.14 0.03 -0.07 -0.04 1.64 1.41 3k4xA1 LEU 635 HG 0.01 -0.05 -0.32 -0.04 1.64 1.23 3k4xA1 LEU 635 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 3k4xA1 LEU 635 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 3k4xA1 LEU 636 H -0.15 0.60 0.27 -0.55 8.37 8.55 3k4xA1 LEU 636 HA 0.05 0.14 0.98 -0.75 4.35 4.76 3k4xA1 LEU 636 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.55 3k4xA1 LEU 636 HB3 -0.05 -0.06 0.23 -0.04 1.64 1.72 3k4xA1 LEU 636 HG 0.02 0.02 -0.30 -0.04 1.64 1.34 3k4xA1 LEU 636 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 3k4xA1 LEU 636 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3k4xA1 PHE 637 H 0.30 0.65 0.34 -0.55 8.34 9.08 3k4xA1 PHE 637 HA 0.07 0.32 0.96 -0.75 4.62 5.22 3k4xA1 PHE 637 HB2 0.15 0.08 0.27 -0.04 3.15 3.62 3k4xA1 PHE 637 HB3 0.07 -0.10 0.03 -0.04 3.06 3.02 3k4xA1 PHE 637 HD2 0.18 0.10 -0.07 -0.04 7.28 7.44 3k4xA1 PHE 637 HE2 -0.12 0.05 -0.15 -0.04 7.38 7.11 3k4xA1 PHE 637 HZ -0.09 0.03 -0.10 -0.04 7.32 7.13 3k4xA1 GLU 638 H 0.13 0.50 0.36 -0.55 8.60 9.04 3k4xA1 GLU 638 HA 0.09 0.22 1.07 -0.75 4.29 4.91 3k4xA1 GLU 638 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 3k4xA1 GLU 638 HB3 0.04 0.13 0.09 -0.04 1.99 2.21 3k4xA1 GLU 638 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 3k4xA1 GLU 638 HG3 0.04 -0.05 -0.44 -0.04 2.34 1.85 3k4xA1 ASP 639 H 0.04 0.39 0.23 -0.55 8.40 8.51 3k4xA1 ASP 639 HA 0.04 0.10 0.91 -0.75 4.63 4.92 3k4xA1 ASP 639 HB2 0.01 0.23 0.13 -0.04 2.71 3.04 3k4xA1 ASP 639 HB3 0.00 -0.21 0.16 -0.04 2.70 2.61 3k4xA1 THR 640 H 0.01 0.06 0.17 -0.55 8.28 7.98 3k4xA1 THR 640 HA 0.01 0.18 0.48 -0.75 4.39 4.30 3k4xA1 THR 640 HB 0.00 0.05 0.05 -0.04 4.32 4.38 3k4xA1 THR 640 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 3k4xA1 LYS 641 H -0.03 0.01 0.09 -0.55 8.42 7.94 3k4xA1 LYS 641 HA -0.04 0.30 0.85 -0.75 4.32 4.68 3k4xA1 LYS 641 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.79 3k4xA1 LYS 641 HB3 -0.05 0.02 0.15 -0.04 1.79 1.87 3k4xA1 LYS 641 HG2 -0.02 0.10 -0.09 -0.04 1.46 1.41 3k4xA1 LYS 641 HG3 -0.01 -0.09 -0.14 -0.04 1.46 1.17 3k4xA1 LYS 641 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 3k4xA1 LYS 641 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3k4xA1 LYS 641 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3k4xA1 LYS 641 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3k4xA1 LYS 642 H -0.04 0.02 -0.24 -0.55 8.42 7.60 3k4xA1 LYS 642 HA -0.21 0.22 0.88 -0.75 4.32 4.46 3k4xA1 LYS 642 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.90 3k4xA1 LYS 642 HB3 -0.06 -0.06 0.10 -0.04 1.79 1.73 3k4xA1 LYS 642 HG2 -0.16 0.12 -0.05 -0.04 1.46 1.33 3k4xA1 LYS 642 HG3 -0.07 -0.15 -0.06 -0.04 1.46 1.14 3k4xA1 LYS 642 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3k4xA1 LYS 642 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 3k4xA1 LYS 642 HE2 0.01 0.07 0.01 -0.04 2.99 3.03 3k4xA1 LYS 642 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 3k4xA1 ASP 643 H -0.15 0.18 0.17 -0.55 8.40 8.05 3k4xA1 ASP 643 HA -0.02 0.14 0.44 -0.75 4.63 4.44 3k4xA1 ASP 643 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.78 3k4xA1 ASP 643 HB3 0.03 0.02 0.03 -0.04 2.70 2.75 3k4xA1 ARG 644 H 0.01 -0.12 -0.40 -0.55 8.46 7.39 3k4xA1 ARG 644 HA 0.07 0.18 0.43 -0.75 4.34 4.27 3k4xA1 ARG 644 HB2 0.08 -0.04 0.09 -0.04 1.90 1.98 3k4xA1 ARG 644 HB3 0.05 -0.06 0.05 -0.04 1.80 1.80 3k4xA1 ARG 644 HG2 0.07 0.05 -0.18 -0.04 1.67 1.56 3k4xA1 ARG 644 HG3 0.08 -0.02 -0.08 -0.04 1.67 1.61 3k4xA1 ARG 644 HD2 0.04 -0.04 -0.09 -0.04 3.22 3.10 3k4xA1 ARG 644 HD3 0.06 0.00 -0.28 -0.04 3.22 2.96 3k4xA1 ILE 645 H 0.06 0.37 0.28 -0.55 8.25 8.42 3k4xA1 ILE 645 HA 0.08 0.22 1.08 -0.75 4.18 4.80 3k4xA1 ILE 645 HB 0.04 -0.04 0.24 -0.04 1.89 2.10 3k4xA1 ILE 645 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.38 3k4xA1 ILE 645 HG13 0.03 0.37 -0.27 -0.04 1.21 1.30 3k4xA1 ILE 645 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 3k4xA1 ILE 645 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.82 3k4xA1 ALA 646 H 0.15 0.53 0.22 -0.55 8.40 8.75 3k4xA1 ALA 646 HA 0.01 0.16 1.09 -0.75 4.34 4.84 3k4xA1 ALA 646 HB3 0.18 -0.02 0.05 -0.04 1.41 1.58 3k4xA1 GLU 647 H -0.05 0.60 0.36 -0.55 8.60 8.96 3k4xA1 GLU 647 HA 0.13 0.14 1.01 -0.75 4.29 4.81 3k4xA1 GLU 647 HB2 0.02 -0.02 0.03 -0.04 2.09 2.07 3k4xA1 GLU 647 HB3 -0.02 0.02 0.20 -0.04 1.99 2.14 3k4xA1 GLU 647 HG2 0.01 -0.01 -0.29 -0.04 2.34 2.01 3k4xA1 GLU 647 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 3k4xA1 TYR 648 H 0.28 0.74 0.43 -0.55 8.29 9.19 3k4xA1 TYR 648 HA 0.07 0.13 1.07 -0.75 4.56 5.08 3k4xA1 TYR 648 HB2 0.17 0.02 0.12 -0.04 3.06 3.32 3k4xA1 TYR 648 HB3 0.09 0.01 0.09 -0.04 2.98 3.13 3k4xA1 TYR 648 HD2 0.23 0.10 -0.07 -0.04 7.15 7.38 3k4xA1 TYR 648 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.63 3k4xA1 SER 649 H 0.17 0.63 0.22 -0.55 8.46 8.94 3k4xA1 SER 649 HA 0.08 0.24 1.04 -0.75 4.49 5.10 3k4xA1 SER 649 HB2 0.04 0.03 -0.19 -0.04 3.95 3.78 3k4xA1 SER 649 HB3 0.05 -0.10 0.05 -0.04 3.93 3.88 3k4xA1 LEU 650 H 0.06 0.50 0.27 -0.55 8.37 8.65 3k4xA1 LEU 650 HA 0.06 0.24 0.93 -0.75 4.35 4.82 3k4xA1 LEU 650 HB2 0.06 -0.02 -0.07 -0.04 1.64 1.57 3k4xA1 LEU 650 HB3 0.05 -0.06 0.05 -0.04 1.64 1.63 3k4xA1 LEU 650 HG 0.05 0.13 -0.19 -0.04 1.64 1.59 3k4xA1 LEU 650 HD13 0.04 0.04 -0.03 -0.04 0.93 0.93 3k4xA1 LEU 650 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 3k4xA1 LYS 651 H 0.04 0.68 0.41 -0.55 8.42 9.00 3k4xA1 LYS 651 HA 0.03 -0.00 0.80 -0.75 4.32 4.40 3k4xA1 LYS 651 HB2 0.03 -0.05 0.14 -0.04 1.87 1.94 3k4xA1 LYS 651 HB3 0.03 0.06 0.31 -0.04 1.79 2.15 3k4xA1 LYS 651 HG2 0.03 -0.06 0.07 -0.04 1.46 1.45 3k4xA1 LYS 651 HG3 0.03 0.13 -0.11 -0.04 1.46 1.47 3k4xA1 LYS 651 HD2 0.03 0.07 0.31 -0.04 1.69 2.05 3k4xA1 LYS 651 HD3 0.02 -0.12 0.08 -0.04 1.68 1.62 3k4xA1 LYS 651 HE2 0.03 0.20 0.12 -0.04 2.99 3.30 3k4xA1 LYS 651 HE3 0.02 -0.06 0.11 -0.04 2.99 3.02 3k4xA1 LEU 652 H 0.04 0.22 0.33 -0.55 8.37 8.41 3k4xA1 LEU 652 HA 0.06 0.14 0.55 -0.75 4.35 4.33 3k4xA1 LEU 652 HB2 0.04 0.08 -0.10 -0.04 1.64 1.62 3k4xA1 LEU 652 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 3k4xA1 LEU 652 HG 0.04 -0.10 -0.09 -0.04 1.64 1.45 3k4xA1 LEU 652 HD13 0.04 -0.00 -0.31 -0.04 0.93 0.62 3k4xA1 LEU 652 HD23 0.06 -0.03 -0.18 -0.04 0.89 0.70 3k4xA1 MET 653 H 0.06 0.58 0.28 -0.55 8.47 8.84 3k4xA1 MET 653 HA 0.04 0.12 0.70 -0.75 4.52 4.63 3k4xA1 MET 653 HB2 0.04 -0.02 -0.06 -0.04 2.15 2.07 3k4xA1 MET 653 HB3 0.04 0.12 -0.10 -0.04 2.03 2.05 3k4xA1 MET 653 HG2 0.06 0.06 -0.13 -0.04 2.63 2.58 3k4xA1 MET 653 HG3 0.06 -0.07 -0.31 -0.04 2.56 2.19 3k4xA1 MET 653 HE3 0.04 0.00 -0.12 -0.04 2.10 1.97 3k4xA1 ASP 654 H 0.03 0.16 0.10 -0.55 8.40 8.15 3k4xA1 ASP 654 HA 0.04 0.05 0.46 -0.75 4.63 4.42 3k4xA1 ASP 654 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 3k4xA1 ASP 654 HB3 0.03 0.01 -0.03 -0.04 2.70 2.66 3k4xA1 ILE 655 H 0.04 0.20 0.20 -0.55 8.25 8.14 3k4xA1 ILE 655 HA 0.04 0.17 0.89 -0.75 4.18 4.52 3k4xA1 ILE 655 HB 0.04 -0.07 -0.01 -0.04 1.89 1.81 3k4xA1 ILE 655 HG12 0.06 0.18 -0.16 -0.04 1.49 1.53 3k4xA1 ILE 655 HG13 0.06 -0.07 -0.26 -0.04 1.21 0.90 3k4xA1 ILE 655 HG23 0.04 0.04 -0.21 -0.04 0.93 0.75 3k4xA1 ILE 655 HD13 0.05 0.04 -0.40 -0.04 0.88 0.53 3k4xA1 ASP 656 H 0.03 0.15 0.06 -0.55 8.40 8.10 3k4xA1 ASP 656 HA 0.03 -0.01 0.51 -0.75 4.63 4.41 3k4xA1 ASP 656 HB2 0.03 -0.02 0.15 -0.04 2.71 2.83 3k4xA1 ASP 656 HB3 0.03 0.11 0.03 -0.04 2.70 2.83 3k4xA1 ALA 657 H 0.03 0.05 0.20 -0.55 8.40 8.13 3k4xA1 ALA 657 HA 0.01 0.05 0.42 -0.75 4.34 4.06 3k4xA1 ALA 657 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3k4xA1 ASP 658 H 0.01 0.09 0.15 -0.55 8.40 8.10 3k4xA1 ASP 658 HA 0.06 0.21 0.82 -0.75 4.63 4.97 3k4xA1 ASP 658 HB2 0.01 -0.04 -0.04 -0.04 2.71 2.60 3k4xA1 ASP 658 HB3 0.04 0.06 -0.01 -0.04 2.70 2.75 3k4xA1 PHE 659 H 0.18 0.16 0.11 -0.55 8.34 8.24 3k4xA1 PHE 659 HA -0.01 0.06 0.53 -0.75 4.62 4.44 3k4xA1 PHE 659 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 3k4xA1 PHE 659 HB3 -0.01 0.00 0.13 -0.04 3.06 3.14 3k4xA1 PHE 659 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.10 3k4xA1 PHE 659 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.23 3k4xA1 PHE 659 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3k4xA1 LEU 660 H -0.47 0.15 0.16 -0.55 8.37 7.66 3k4xA1 LEU 660 HA -0.20 0.10 0.48 -0.75 4.35 3.97 3k4xA1 LEU 660 HB2 -0.26 -0.03 0.05 -0.04 1.64 1.36 3k4xA1 LEU 660 HB3 -0.18 0.02 -0.07 -0.04 1.64 1.37 3k4xA1 LEU 660 HG -0.11 -0.02 -0.03 -0.04 1.64 1.45 3k4xA1 LEU 660 HD13 -0.08 -0.03 -0.25 -0.04 0.93 0.53 3k4xA1 LEU 660 HD23 -0.13 -0.03 0.12 -0.04 0.89 0.81 3k4xA1 LYS 661 H -0.19 0.22 0.12 -0.55 8.42 8.02 3k4xA1 LYS 661 HA -0.21 0.14 0.87 -0.75 4.32 4.36 3k4xA1 LYS 661 HB2 -0.08 0.00 0.12 -0.04 1.87 1.87 3k4xA1 LYS 661 HB3 -0.05 0.02 -0.06 -0.04 1.79 1.66 3k4xA1 LYS 661 HG2 0.14 0.01 -0.09 -0.04 1.46 1.48 3k4xA1 LYS 661 HG3 0.03 0.02 -0.21 -0.04 1.46 1.26 3k4xA1 LYS 661 HD2 0.14 0.01 -0.04 -0.04 1.69 1.75 3k4xA1 LYS 661 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 3k4xA1 LYS 661 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 3k4xA1 LYS 661 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 3k4xA1 ILE 662 H -0.13 0.20 0.02 -0.55 8.25 7.79 3k4xA1 ILE 662 HA -0.11 0.12 0.65 -0.75 4.18 4.08 3k4xA1 ILE 662 HB -0.07 -0.00 0.15 -0.04 1.89 1.92 3k4xA1 ILE 662 HG12 -0.10 0.02 -0.13 -0.04 1.49 1.24 3k4xA1 ILE 662 HG13 -0.13 0.01 -0.09 -0.04 1.21 0.96 3k4xA1 ILE 662 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 3k4xA1 ILE 662 HD13 -0.07 0.00 -0.03 -0.04 0.88 0.74 3k4xA1 GLU 663 H -0.10 0.28 0.10 -0.55 8.60 8.33 3k4xA1 GLU 663 HA -0.06 0.16 0.89 -0.75 4.29 4.54 3k4xA1 GLU 663 HB2 -0.08 0.02 0.07 -0.04 2.09 2.06 3k4xA1 GLU 663 HB3 -0.07 -0.01 -0.10 -0.04 1.99 1.78 3k4xA1 GLU 663 HG2 -0.05 0.03 -0.19 -0.04 2.34 2.09 3k4xA1 GLU 663 HG3 -0.08 -0.03 -0.41 -0.04 2.34 1.79 3k4xA1 GLU 664 H -0.05 0.24 0.02 -0.55 8.60 8.26 3k4xA1 GLU 664 HA -0.05 0.17 0.88 -0.75 4.29 4.54 3k4xA1 GLU 664 HB2 -0.04 -0.00 0.16 -0.04 2.09 2.17 3k4xA1 GLU 664 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 3k4xA1 GLU 664 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.21 3k4xA1 GLU 664 HG3 -0.04 0.03 -0.32 -0.04 2.34 1.98 3k4xA1 LEU 665 H -0.13 0.24 -0.01 -0.55 8.37 7.92 3k4xA1 LEU 665 HA -0.10 0.21 0.86 -0.75 4.35 4.57 3k4xA1 LEU 665 HB2 -0.18 -0.00 -0.05 -0.04 1.64 1.36 3k4xA1 LEU 665 HB3 -0.12 0.04 -0.19 -0.04 1.64 1.34 3k4xA1 LEU 665 HG -0.21 -0.03 -0.18 -0.04 1.64 1.18 3k4xA1 LEU 665 HD13 -0.68 0.00 -0.38 -0.04 0.93 -0.16 3k4xA1 LEU 665 HD23 -0.11 0.01 -0.18 -0.04 0.89 0.57 3k4xA1 GLN 666 H -0.12 0.18 0.08 -0.55 8.47 8.07 3k4xA1 GLN 666 HA -0.07 0.13 0.89 -0.75 4.36 4.56 3k4xA1 GLN 666 HB2 -0.04 -0.01 -0.00 -0.04 2.15 2.06 3k4xA1 GLN 666 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.05 3k4xA1 GLN 666 HG2 -0.00 0.19 -0.14 -0.04 2.40 2.40 3k4xA1 GLN 666 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 3k4xA1 GLN 666 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 3k4xA1 GLN 666 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 3k4xA1 TYR 667 H 0.08 0.12 0.05 -0.55 8.29 8.00 3k4xA1 TYR 667 HA -0.01 0.02 0.41 -0.75 4.56 4.22 3k4xA1 TYR 667 HB2 -0.04 -0.03 -0.01 -0.04 3.06 2.94 3k4xA1 TYR 667 HB3 -0.04 0.15 0.10 -0.04 2.98 3.15 3k4xA1 TYR 667 HD2 -0.03 -0.02 -0.30 -0.04 7.15 6.75 3k4xA1 TYR 667 HE2 -0.00 0.12 -0.11 -0.04 6.85 6.82 3k4xA1 ASP 668 H 0.13 0.48 0.52 -0.55 8.40 8.99 3k4xA1 ASP 668 HA 0.03 0.11 0.76 -0.75 4.63 4.78 3k4xA1 ASP 668 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 3k4xA1 ASP 668 HB3 0.02 0.20 0.06 -0.04 2.70 2.94 3k4xA1 SER 669 H 0.06 0.44 0.31 -0.55 8.46 8.72 3k4xA1 SER 669 HA -0.01 0.14 0.81 -0.75 4.49 4.68 3k4xA1 SER 669 HB2 -0.01 0.14 -0.13 -0.04 3.95 3.91 3k4xA1 SER 669 HB3 -0.02 -0.09 -0.00 -0.04 3.93 3.78 3k4xA1 THR 670 H -0.06 0.82 0.37 -0.55 8.28 8.86 3k4xA1 THR 670 HA -0.18 0.34 1.15 -0.75 4.39 4.94 3k4xA1 THR 670 HB -0.08 -0.03 0.11 -0.04 4.32 4.28 3k4xA1 THR 670 HG23 -0.16 -0.01 -0.17 -0.04 1.22 0.83 3k4xA1 LEU 671 H -0.17 0.64 0.40 -0.55 8.37 8.70 3k4xA1 LEU 671 HA -0.08 0.27 1.05 -0.75 4.35 4.84 3k4xA1 LEU 671 HB2 -0.03 0.09 0.06 -0.04 1.64 1.72 3k4xA1 LEU 671 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.42 3k4xA1 LEU 671 HG -0.10 -0.02 0.04 -0.04 1.64 1.52 3k4xA1 LEU 671 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.82 3k4xA1 LEU 671 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 3k4xA1 SER 672 H -0.09 0.50 0.35 -0.55 8.46 8.68 3k4xA1 SER 672 HA -0.15 0.40 1.05 -0.75 4.49 5.04 3k4xA1 SER 672 HB2 -0.11 0.01 -0.03 -0.04 3.95 3.78 3k4xA1 SER 672 HB3 -0.13 -0.03 -0.04 -0.04 3.93 3.68 3k4xA1 LEU 673 H -0.10 0.43 0.30 -0.55 8.37 8.45 3k4xA1 LEU 673 HA -0.04 0.36 0.84 -0.75 4.35 4.75 3k4xA1 LEU 673 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 3k4xA1 LEU 673 HB3 0.03 -0.00 -0.18 -0.04 1.64 1.45 3k4xA1 LEU 673 HG 0.07 0.03 -0.29 -0.04 1.64 1.41 3k4xA1 LEU 673 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.98 3k4xA1 LEU 673 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 3k4xA1 PRO 674 HA 0.05 0.33 0.77 -0.51 4.44 5.07 3k4xA1 PRO 674 HB2 0.08 -0.32 0.23 -0.04 2.28 2.23 3k4xA1 PRO 674 HB3 0.08 0.12 0.26 -0.04 2.02 2.43 3k4xA1 PRO 674 HG2 0.08 0.01 0.16 -0.04 2.03 2.23 3k4xA1 PRO 674 HG3 0.06 0.27 0.20 -0.04 2.03 2.51 3k4xA1 PRO 674 HD2 0.05 0.01 0.21 -0.04 3.68 3.91 3k4xA1 PRO 674 HD3 -0.02 0.52 0.15 -0.04 3.65 4.26 3k4xA1 SER 675 H 0.09 0.85 0.33 -0.55 8.46 9.18 3k4xA1 SER 675 HA 0.20 0.02 0.39 -0.75 4.49 4.35 3k4xA1 SER 675 HB2 0.40 -0.03 -0.01 -0.04 3.95 4.27 3k4xA1 SER 675 HB3 0.26 0.00 -0.34 -0.04 3.93 3.81 3k4xA1 SER 676 H 0.09 0.15 -0.20 -0.55 8.46 7.96 3k4xA1 SER 676 HA 0.05 0.16 0.53 -0.75 4.49 4.48 3k4xA1 SER 676 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 3k4xA1 SER 676 HB3 0.05 0.09 0.10 -0.04 3.93 4.12 3k4xA1 GLU 677 H 0.08 0.18 -0.22 -0.55 8.60 8.09 3k4xA1 GLU 677 HA 0.02 0.07 0.55 -0.75 4.29 4.17 3k4xA1 GLU 677 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 3k4xA1 GLU 677 HB3 0.08 0.16 0.15 -0.04 1.99 2.34 3k4xA1 GLU 677 HG2 0.04 -0.00 -0.28 -0.04 2.34 2.06 3k4xA1 GLU 677 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 3k4xA1 PHE 678 H 0.18 0.66 -0.01 -0.55 8.34 8.63 3k4xA1 PHE 678 HA -0.17 0.00 0.31 -0.75 4.62 4.01 3k4xA1 PHE 678 HB2 -0.02 0.01 -0.02 -0.04 3.15 3.08 3k4xA1 PHE 678 HB3 0.01 0.06 0.02 -0.04 3.06 3.11 3k4xA1 PHE 678 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 3k4xA1 PHE 678 HE2 0.07 -0.00 -0.14 -0.04 7.38 7.26 3k4xA1 PHE 678 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 3k4xA1 SER 679 H 0.07 0.28 -0.67 -0.55 8.46 7.59 3k4xA1 SER 679 HA -0.19 0.03 0.43 -0.75 4.49 4.01 3k4xA1 SER 679 HB2 0.06 0.22 0.15 -0.04 3.95 4.34 3k4xA1 SER 679 HB3 -0.01 0.05 0.11 -0.04 3.93 4.05 3k4xA1 LYS 680 H -0.06 0.42 -0.12 -0.55 8.42 8.11 3k4xA1 LYS 680 HA -0.09 0.04 0.36 -0.75 4.32 3.88 3k4xA1 LYS 680 HB2 -0.05 0.07 0.13 -0.04 1.87 1.99 3k4xA1 LYS 680 HB3 -0.06 0.05 0.15 -0.04 1.79 1.88 3k4xA1 LYS 680 HG2 -0.08 -0.05 -0.23 -0.04 1.46 1.06 3k4xA1 LYS 680 HG3 -0.07 0.05 -0.03 -0.04 1.46 1.37 3k4xA1 LYS 680 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 3k4xA1 LYS 680 HD3 -0.06 -0.05 -0.12 -0.04 1.68 1.41 3k4xA1 LYS 680 HE2 -0.04 0.05 -0.04 -0.04 2.99 2.92 3k4xA1 LYS 680 HE3 -0.02 0.07 -0.00 -0.04 2.99 2.99 3k4xA1 ILE 681 H -0.18 0.62 -0.22 -0.55 8.25 7.92 3k4xA1 ILE 681 HA -0.14 -0.03 0.27 -0.75 4.18 3.52 3k4xA1 ILE 681 HB -0.52 0.13 0.01 -0.04 1.89 1.47 3k4xA1 ILE 681 HG12 -0.11 -0.09 -0.05 -0.04 1.49 1.20 3k4xA1 ILE 681 HG13 -0.14 0.35 -0.01 -0.04 1.21 1.38 3k4xA1 ILE 681 HG23 -0.54 -0.02 -0.16 -0.04 0.93 0.18 3k4xA1 ILE 681 HD13 -0.17 -0.02 -0.16 -0.04 0.88 0.49 3k4xA1 VAL 682 H -0.41 0.44 -0.37 -0.55 8.24 7.35 3k4xA1 VAL 682 HA -0.25 -0.02 0.36 -0.75 4.13 3.47 3k4xA1 VAL 682 HB -0.36 0.15 0.11 -0.04 2.12 1.98 3k4xA1 VAL 682 HG13 -0.19 -0.02 -0.30 -0.04 0.97 0.42 3k4xA1 VAL 682 HG23 -0.84 0.06 -0.02 -0.04 0.95 0.12 3k4xA1 ARG 683 H -0.17 0.65 -0.02 -0.55 8.46 8.36 3k4xA1 ARG 683 HA -0.10 -0.01 0.31 -0.75 4.34 3.80 3k4xA1 ARG 683 HB2 -0.10 0.07 0.07 -0.04 1.90 1.90 3k4xA1 ARG 683 HB3 -0.08 -0.01 -0.05 -0.04 1.80 1.62 3k4xA1 ARG 683 HG2 -0.09 -0.03 -0.01 -0.04 1.67 1.49 3k4xA1 ARG 683 HG3 -0.12 0.07 0.01 -0.04 1.67 1.59 3k4xA1 ARG 683 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.03 3k4xA1 ARG 683 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 3k4xA1 ASP 684 H -0.10 0.56 -0.36 -0.55 8.40 7.95 3k4xA1 ASP 684 HA -0.07 0.09 0.36 -0.75 4.63 4.25 3k4xA1 ASP 684 HB2 -0.03 0.09 0.06 -0.04 2.71 2.79 3k4xA1 ASP 684 HB3 -0.01 -0.07 -0.07 -0.04 2.70 2.51 3k4xA1 LEU 685 H -0.04 0.45 -0.15 -0.55 8.37 8.08 3k4xA1 LEU 685 HA 0.08 0.06 0.50 -0.75 4.35 4.24 3k4xA1 LEU 685 HB2 -0.02 0.11 0.07 -0.04 1.64 1.76 3k4xA1 LEU 685 HB3 0.03 -0.10 0.02 -0.04 1.64 1.54 3k4xA1 LEU 685 HG 0.01 0.17 0.01 -0.04 1.64 1.79 3k4xA1 LEU 685 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.71 3k4xA1 LEU 685 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 3k4xA1 SER 686 H -0.04 0.56 -0.21 -0.55 8.46 8.22 3k4xA1 SER 686 HA -0.02 0.06 0.38 -0.75 4.49 4.16 3k4xA1 SER 686 HB2 -0.06 0.15 0.00 -0.04 3.95 4.00 3k4xA1 SER 686 HB3 -0.05 -0.07 -0.02 -0.04 3.93 3.75 3k4xA1 GLN 687 H -0.02 0.29 -0.67 -0.55 8.47 7.52 3k4xA1 GLN 687 HA -0.03 0.03 0.37 -0.75 4.36 3.98 3k4xA1 GLN 687 HB2 -0.03 0.18 0.01 -0.04 2.15 2.26 3k4xA1 GLN 687 HB3 -0.04 -0.09 0.03 -0.04 2.02 1.88 3k4xA1 GLN 687 HG2 -0.05 -0.09 -0.01 -0.04 2.40 2.21 3k4xA1 GLN 687 HG3 -0.05 0.23 0.05 -0.04 2.39 2.58 3k4xA1 GLN 687 HE21 -0.08 -0.04 -0.06 -0.04 6.97 6.75 3k4xA1 GLN 687 HE22 -0.07 -0.01 -0.07 -0.04 7.69 7.50 3k4xA1 LEU 688 H 0.02 0.45 -0.38 -0.55 8.37 7.92 3k4xA1 LEU 688 HA 0.02 0.09 0.70 -0.75 4.35 4.40 3k4xA1 LEU 688 HB2 0.05 0.07 0.15 -0.04 1.64 1.87 3k4xA1 LEU 688 HB3 0.05 0.01 0.07 -0.04 1.64 1.74 3k4xA1 LEU 688 HG 0.07 0.06 -0.07 -0.04 1.64 1.66 3k4xA1 LEU 688 HD13 0.23 -0.02 -0.01 -0.04 0.93 1.09 3k4xA1 LEU 688 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 3k4xA1 SER 689 H 0.02 0.43 0.10 -0.55 8.46 8.46 3k4xA1 SER 689 HA 0.01 0.13 0.84 -0.75 4.49 4.72 3k4xA1 SER 689 HB2 0.02 0.01 -0.66 -0.04 3.95 3.28 3k4xA1 SER 689 HB3 0.03 0.12 -0.00 -0.04 3.93 4.04 3k4xA1 ASP 690 H 0.01 0.18 0.17 -0.55 8.40 8.21 3k4xA1 ASP 690 HA -0.00 0.18 0.72 -0.75 4.63 4.78 3k4xA1 ASP 690 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 3k4xA1 ASP 690 HB3 0.00 -0.07 0.19 -0.04 2.70 2.78 3k4xA1 SER 691 H 0.03 0.14 -0.23 -0.55 8.46 7.85 3k4xA1 SER 691 HA 0.07 0.14 0.97 -0.75 4.49 4.92 3k4xA1 SER 691 HB2 0.03 0.02 0.07 -0.04 3.95 4.02 3k4xA1 SER 691 HB3 0.04 0.03 -0.07 -0.04 3.93 3.88 3k4xA1 ILE 692 H 0.12 0.70 0.27 -0.55 8.25 8.78 3k4xA1 ILE 692 HA 0.09 0.26 0.98 -0.75 4.18 4.75 3k4xA1 ILE 692 HB 0.15 -0.02 0.03 -0.04 1.89 2.01 3k4xA1 ILE 692 HG12 0.05 0.06 -0.19 -0.04 1.49 1.37 3k4xA1 ILE 692 HG13 0.05 -0.08 -0.40 -0.04 1.21 0.74 3k4xA1 ILE 692 HG23 0.20 -0.01 -0.29 -0.04 0.93 0.78 3k4xA1 ILE 692 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.70 3k4xA1 ASN 693 H 0.09 0.76 0.31 -0.55 8.53 9.13 3k4xA1 ASN 693 HA 0.04 0.13 1.05 -0.75 4.76 5.22 3k4xA1 ASN 693 HB2 0.01 -0.06 0.03 -0.04 2.88 2.81 3k4xA1 ASN 693 HB3 0.03 0.05 0.23 -0.04 2.79 3.06 3k4xA1 ASN 693 HD21 -0.03 -0.06 -0.36 -0.04 7.03 6.53 3k4xA1 ASN 693 HD22 -0.05 -0.09 -0.43 -0.04 7.74 7.13 3k4xA1 ILE 694 H 0.11 0.50 0.37 -0.55 8.25 8.68 3k4xA1 ILE 694 HA -0.09 0.22 0.98 -0.75 4.18 4.53 3k4xA1 ILE 694 HB 0.32 -0.06 0.12 -0.04 1.89 2.23 3k4xA1 ILE 694 HG12 0.47 0.03 -0.14 -0.04 1.49 1.81 3k4xA1 ILE 694 HG13 0.55 0.01 -0.12 -0.04 1.21 1.60 3k4xA1 ILE 694 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 3k4xA1 ILE 694 HD13 0.52 -0.01 -0.10 -0.04 0.88 1.25 3k4xA1 MET 695 H -0.20 0.51 0.23 -0.55 8.47 8.47 3k4xA1 MET 695 HA -0.05 0.26 1.05 -0.75 4.52 5.03 3k4xA1 MET 695 HB2 -0.04 -0.03 -0.14 -0.04 2.15 1.90 3k4xA1 MET 695 HB3 -0.06 0.02 0.16 -0.04 2.03 2.11 3k4xA1 MET 695 HG2 -0.04 -0.06 -0.19 -0.04 2.63 2.30 3k4xA1 MET 695 HG3 -0.03 0.19 0.03 -0.04 2.56 2.70 3k4xA1 MET 695 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 3k4xA1 ILE 696 H -0.04 0.27 0.21 -0.55 8.25 8.14 3k4xA1 ILE 696 HA -0.07 0.23 0.98 -0.75 4.18 4.56 3k4xA1 ILE 696 HB -0.03 -0.10 0.16 -0.04 1.89 1.89 3k4xA1 ILE 696 HG12 -0.05 -0.03 -0.09 -0.04 1.49 1.27 3k4xA1 ILE 696 HG13 -0.06 0.09 -0.01 -0.04 1.21 1.19 3k4xA1 ILE 696 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.63 3k4xA1 ILE 696 HD13 -0.10 -0.02 -0.25 -0.04 0.88 0.46 3k4xA1 THR 697 H -0.03 0.74 0.38 -0.55 8.28 8.82 3k4xA1 THR 697 HA -0.02 0.09 0.73 -0.75 4.39 4.44 3k4xA1 THR 697 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 3k4xA1 THR 697 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 3k4xA1 LYS 698 H -0.01 0.13 0.10 -0.55 8.42 8.08 3k4xA1 LYS 698 HA -0.01 -0.00 0.40 -0.75 4.32 3.95 3k4xA1 LYS 698 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 3k4xA1 LYS 698 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 3k4xA1 LYS 698 HG2 0.00 0.04 -0.16 -0.04 1.46 1.29 3k4xA1 LYS 698 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.45 3k4xA1 LYS 698 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3k4xA1 LYS 698 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 3k4xA1 LYS 698 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 3k4xA1 LYS 698 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 3k4xA1 GLU 699 H -0.00 0.11 0.24 -0.55 8.60 8.41 3k4xA1 GLU 699 HA 0.02 -0.01 0.40 -0.75 4.29 3.93 3k4xA1 GLU 699 HB2 0.01 0.24 0.02 -0.04 2.09 2.32 3k4xA1 GLU 699 HB3 0.02 0.00 0.25 -0.04 1.99 2.22 3k4xA1 GLU 699 HG2 0.01 0.00 0.05 -0.04 2.34 2.37 3k4xA1 GLU 699 HG3 0.01 -0.11 -0.22 -0.04 2.34 1.97 3k4xA1 THR 700 H -0.00 0.39 -0.19 -0.55 8.28 7.93 3k4xA1 THR 700 HA 0.02 0.20 0.71 -0.75 4.39 4.57 3k4xA1 THR 700 HB -0.01 -0.13 -0.17 -0.04 4.32 3.98 3k4xA1 THR 700 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 3k4xA1 ILE 701 H 0.02 0.76 0.30 -0.55 8.25 8.78 3k4xA1 ILE 701 HA -0.11 0.15 1.04 -0.75 4.18 4.52 3k4xA1 ILE 701 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 3k4xA1 ILE 701 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.26 3k4xA1 ILE 701 HG13 0.01 -0.03 -0.28 -0.04 1.21 0.87 3k4xA1 ILE 701 HG23 -0.30 -0.01 -0.17 -0.04 0.93 0.41 3k4xA1 ILE 701 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.71 3k4xA1 LYS 702 H -0.22 0.43 0.21 -0.55 8.42 8.28 3k4xA1 LYS 702 HA -0.04 0.32 1.19 -0.75 4.32 5.04 3k4xA1 LYS 702 HB2 -0.04 -0.02 -0.10 -0.04 1.87 1.66 3k4xA1 LYS 702 HB3 -0.08 0.02 0.19 -0.04 1.79 1.88 3k4xA1 LYS 702 HG2 -0.02 -0.02 -0.32 -0.04 1.46 1.06 3k4xA1 LYS 702 HG3 -0.01 0.04 -0.12 -0.04 1.46 1.34 3k4xA1 LYS 702 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 3k4xA1 LYS 702 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 3k4xA1 LYS 702 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 3k4xA1 LYS 702 HE3 -0.01 0.02 -0.12 -0.04 2.99 2.84 3k4xA1 PHE 703 H 0.18 0.71 0.39 -0.55 8.34 9.08 3k4xA1 PHE 703 HA 0.05 0.31 1.05 -0.75 4.62 5.28 3k4xA1 PHE 703 HB2 0.00 -0.05 0.18 -0.04 3.15 3.24 3k4xA1 PHE 703 HB3 0.02 -0.01 -0.04 -0.04 3.06 2.99 3k4xA1 PHE 703 HD2 0.08 0.06 -0.10 -0.04 7.28 7.29 3k4xA1 PHE 703 HE2 0.21 -0.00 -0.14 -0.04 7.38 7.40 3k4xA1 PHE 703 HZ 0.21 -0.00 -0.14 -0.04 7.32 7.35 3k4xA1 VAL 704 H 0.11 0.58 0.32 -0.55 8.24 8.70 3k4xA1 VAL 704 HA 0.03 0.25 1.25 -0.75 4.13 4.90 3k4xA1 VAL 704 HB 0.02 -0.02 0.10 -0.04 2.12 2.19 3k4xA1 VAL 704 HG13 0.01 0.00 -0.22 -0.04 0.97 0.71 3k4xA1 VAL 704 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.65 3k4xA1 ALA 705 H 0.02 0.59 0.34 -0.55 8.40 8.80 3k4xA1 ALA 705 HA 0.04 0.21 1.09 -0.75 4.34 4.93 3k4xA1 ALA 705 HB3 0.04 -0.03 0.14 -0.04 1.41 1.52 3k4xA1 ASP 706 H 0.03 0.23 0.12 -0.55 8.40 8.23 3k4xA1 ASP 706 HA 0.03 0.12 1.02 -0.75 4.63 5.04 3k4xA1 ASP 706 HB2 0.02 -0.01 -0.08 -0.04 2.71 2.60 3k4xA1 ASP 706 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 3k4xA1 GLY 707 H 0.03 0.37 -0.01 -0.55 8.43 8.27 3k4xA1 GLY 707 HA2 0.02 0.10 0.87 -0.51 4.01 4.49 3k4xA1 GLY 707 HA3 0.02 0.38 0.37 -0.51 4.01 4.27 3k4xA1 ASP 708 H 0.01 0.18 0.25 -0.55 8.40 8.29 3k4xA1 ASP 708 HA 0.02 0.14 0.55 -0.75 4.63 4.58 3k4xA1 ASP 708 HB2 0.01 -0.02 0.22 -0.04 2.71 2.88 3k4xA1 ASP 708 HB3 0.01 0.03 0.04 -0.04 2.70 2.75 3k4xA1 ILE 709 H 0.02 0.11 0.15 -0.55 8.25 7.97 3k4xA1 ILE 709 HA 0.02 0.07 0.46 -0.75 4.18 3.98 3k4xA1 ILE 709 HB 0.02 -0.05 0.14 -0.04 1.89 1.95 3k4xA1 ILE 709 HG12 0.02 -0.04 0.16 -0.04 1.49 1.60 3k4xA1 ILE 709 HG13 0.03 0.09 -0.17 -0.04 1.21 1.12 3k4xA1 ILE 709 HG23 0.01 -0.01 0.11 -0.04 0.93 1.00 3k4xA1 ILE 709 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 3k4xA1 GLY 710 H 0.03 0.08 -0.38 -0.55 8.43 7.62 3k4xA1 GLY 710 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 3k4xA1 GLY 710 HA3 0.05 0.26 0.67 -0.51 4.01 4.48 3k4xA1 SER 711 H 0.05 0.20 0.23 -0.55 8.46 8.39 3k4xA1 SER 711 HA 0.05 0.15 1.20 -0.75 4.49 5.13 3k4xA1 SER 711 HB2 0.02 0.09 0.05 -0.04 3.95 4.06 3k4xA1 SER 711 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 3k4xA1 GLY 712 H 0.05 0.52 0.45 -0.55 8.43 8.90 3k4xA1 GLY 712 HA2 -0.11 0.16 1.16 -0.51 4.01 4.72 3k4xA1 GLY 712 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.85 3k4xA1 SER 713 H -0.48 0.48 0.21 -0.55 8.46 8.12 3k4xA1 SER 713 HA -0.09 0.20 1.07 -0.75 4.49 4.93 3k4xA1 SER 713 HB2 -0.05 -0.02 -0.13 -0.04 3.95 3.71 3k4xA1 SER 713 HB3 -0.08 0.06 0.12 -0.04 3.93 4.00 3k4xA1 VAL 714 H 0.02 0.78 0.41 -0.55 8.24 8.90 3k4xA1 VAL 714 HA -0.02 0.19 1.15 -0.75 4.13 4.69 3k4xA1 VAL 714 HB 0.14 -0.04 0.17 -0.04 2.12 2.35 3k4xA1 VAL 714 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.82 3k4xA1 VAL 714 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 3k4xA1 ILE 715 H 0.06 0.68 0.35 -0.55 8.25 8.78 3k4xA1 ILE 715 HA 0.08 0.28 1.25 -0.75 4.18 5.04 3k4xA1 ILE 715 HB 0.04 0.03 0.22 -0.04 1.89 2.13 3k4xA1 ILE 715 HG12 0.01 -0.00 -0.15 -0.04 1.49 1.31 3k4xA1 ILE 715 HG13 0.01 -0.05 -0.30 -0.04 1.21 0.83 3k4xA1 ILE 715 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 3k4xA1 ILE 715 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 3k4xA1 ILE 716 H 0.13 0.55 0.36 -0.55 8.25 8.74 3k4xA1 ILE 716 HA 0.11 0.43 1.17 -0.75 4.18 5.14 3k4xA1 ILE 716 HB 0.18 0.03 0.05 -0.04 1.89 2.11 3k4xA1 ILE 716 HG12 0.25 0.08 0.08 -0.04 1.49 1.86 3k4xA1 ILE 716 HG13 0.14 -0.03 -0.26 -0.04 1.21 1.02 3k4xA1 ILE 716 HG23 0.18 -0.03 -0.14 -0.04 0.93 0.90 3k4xA1 ILE 716 HD13 0.26 -0.02 -0.13 -0.04 0.88 0.96 3k4xA1 LYS 717 H 0.14 0.37 0.30 -0.55 8.42 8.68 3k4xA1 LYS 717 HA 0.08 0.13 0.89 -0.75 4.32 4.66 3k4xA1 LYS 717 HB2 0.09 -0.05 0.09 -0.04 1.87 1.95 3k4xA1 LYS 717 HB3 0.07 0.07 0.11 -0.04 1.79 2.00 3k4xA1 LYS 717 HG2 0.05 0.07 -0.04 -0.04 1.46 1.49 3k4xA1 LYS 717 HG3 0.05 0.03 -0.21 -0.04 1.46 1.30 3k4xA1 LYS 717 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 3k4xA1 LYS 717 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3k4xA1 LYS 717 HE2 0.04 -0.01 0.09 -0.04 2.99 3.07 3k4xA1 LYS 717 HE3 0.03 0.20 0.13 -0.04 2.99 3.31 3k4xA1 PRO 718 HA 0.04 0.07 0.50 -0.51 4.44 4.53 3k4xA1 PRO 718 HB2 0.04 -0.02 0.06 -0.04 2.28 2.32 3k4xA1 PRO 718 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 3k4xA1 PRO 718 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 3k4xA1 PRO 718 HG3 0.02 0.01 -0.04 -0.04 2.03 1.99 3k4xA1 PRO 718 HD2 0.06 0.21 0.14 -0.04 3.68 4.04 3k4xA1 PRO 718 HD3 0.05 0.12 -0.06 -0.04 3.65 3.72 3k4xA1 PHE 719 H -0.16 0.32 0.41 -0.55 8.34 8.35 3k4xA1 PHE 719 HA 0.01 0.04 0.40 -0.75 4.62 4.32 3k4xA1 PHE 719 HB2 0.02 -0.05 0.13 -0.04 3.15 3.21 3k4xA1 PHE 719 HB3 0.02 0.27 -0.07 -0.04 3.06 3.24 3k4xA1 PHE 719 HD2 0.03 0.20 -0.26 -0.04 7.28 7.21 3k4xA1 PHE 719 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.25 3k4xA1 PHE 719 HZ 0.04 0.06 0.01 -0.04 7.32 7.39 3k4xA1 VAL 720 H 0.16 0.22 0.18 -0.55 8.24 8.25 3k4xA1 VAL 720 HA -0.12 0.15 1.02 -0.75 4.13 4.43 3k4xA1 VAL 720 HB 0.04 0.00 0.09 -0.04 2.12 2.21 3k4xA1 VAL 720 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 3k4xA1 VAL 720 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 3k4xA1 ASP 721 H 0.01 0.24 0.04 -0.55 8.40 8.14 3k4xA1 ASP 721 HA 0.13 0.15 0.91 -0.75 4.63 5.07 3k4xA1 ASP 721 HB2 0.34 0.06 -0.14 -0.04 2.71 2.93 3k4xA1 ASP 721 HB3 0.16 0.20 0.07 -0.04 2.70 3.09 3k4xA1 MET 722 H 0.06 0.20 0.01 -0.55 8.47 8.19 3k4xA1 MET 722 HA 0.02 0.08 0.27 -0.75 4.52 4.13 3k4xA1 MET 722 HB2 0.03 -0.06 0.11 -0.04 2.15 2.20 3k4xA1 MET 722 HB3 0.02 0.06 -0.02 -0.04 2.03 2.05 3k4xA1 MET 722 HG2 0.03 -0.01 0.03 -0.04 2.63 2.64 3k4xA1 MET 722 HG3 0.02 0.04 0.02 -0.04 2.56 2.60 3k4xA1 MET 722 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 3k4xA1 GLU 723 H 0.06 0.03 -0.12 -0.55 8.60 8.02 3k4xA1 GLU 723 HA 0.05 0.07 0.35 -0.75 4.29 4.00 3k4xA1 GLU 723 HB2 0.08 -0.07 0.06 -0.04 2.09 2.12 3k4xA1 GLU 723 HB3 0.07 0.05 -0.03 -0.04 1.99 2.04 3k4xA1 GLU 723 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 3k4xA1 GLU 723 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 3k4xA1 HIS 724 H 0.15 0.03 -0.31 -0.55 8.41 7.74 3k4xA1 HIS 724 HA 0.02 0.25 0.94 -0.75 4.63 5.10 3k4xA1 HIS 724 HB2 0.03 0.02 -0.07 -0.04 3.26 3.21 3k4xA1 HIS 724 HB3 0.05 -0.04 0.13 -0.04 3.20 3.30 3k4xA1 HIS 724 HD2 0.02 0.06 0.01 -0.04 6.97 7.02 3k4xA1 HIS 724 HE1 0.03 0.12 -0.25 -0.04 7.75 7.60 3k4xA1 PRO 725 HA -0.05 0.08 0.46 -0.51 4.44 4.42 3k4xA1 PRO 725 HB2 -0.11 0.00 -0.01 -0.04 2.28 2.12 3k4xA1 PRO 725 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.00 3k4xA1 PRO 725 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 3k4xA1 PRO 725 HG3 -0.04 0.17 0.07 -0.04 2.03 2.19 3k4xA1 PRO 725 HD2 -0.21 0.02 0.20 -0.04 3.68 3.64 3k4xA1 PRO 725 HD3 -0.05 0.45 -0.15 -0.04 3.65 3.87 3k4xA1 GLU 726 H -0.57 0.15 -0.25 -0.55 8.60 7.38 3k4xA1 GLU 726 HA -0.09 0.11 0.39 -0.75 4.29 3.95 3k4xA1 GLU 726 HB2 -0.47 0.01 0.03 -0.04 2.09 1.62 3k4xA1 GLU 726 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 3k4xA1 GLU 726 HG2 -0.21 -0.02 0.01 -0.04 2.34 2.08 3k4xA1 GLU 726 HG3 -0.10 0.03 0.03 -0.04 2.34 2.27 3k4xA1 THR 727 H 0.07 0.23 -0.67 -0.55 8.28 7.36 3k4xA1 THR 727 HA 0.13 0.17 0.93 -0.75 4.39 4.87 3k4xA1 THR 727 HB 0.46 -0.07 -0.04 -0.04 4.32 4.63 3k4xA1 THR 727 HG23 0.26 0.13 -0.07 -0.04 1.22 1.50 3k4xA1 SER 728 H -0.08 0.28 -0.03 -0.55 8.46 8.08 3k4xA1 SER 728 HA -0.76 0.10 0.47 -0.75 4.49 3.55 3k4xA1 SER 728 HB2 -0.15 0.07 0.13 -0.04 3.95 3.96 3k4xA1 SER 728 HB3 -0.25 0.04 0.25 -0.04 3.93 3.94 3k4xA1 ILE 729 H -0.54 0.56 0.35 -0.55 8.25 8.07 3k4xA1 ILE 729 HA -0.14 0.39 1.01 -0.75 4.18 4.69 3k4xA1 ILE 729 HB -0.14 -0.16 0.25 -0.04 1.89 1.80 3k4xA1 ILE 729 HG12 -0.05 0.06 -0.01 -0.04 1.49 1.45 3k4xA1 ILE 729 HG13 -0.36 0.00 -0.31 -0.04 1.21 0.50 3k4xA1 ILE 729 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 3k4xA1 ILE 729 HD13 0.20 0.02 -0.07 -0.04 0.88 0.99 3k4xA1 LYS 730 H -0.10 0.42 0.25 -0.55 8.42 8.44 3k4xA1 LYS 730 HA -0.07 0.10 0.84 -0.75 4.32 4.45 3k4xA1 LYS 730 HB2 -0.08 -0.01 0.17 -0.04 1.87 1.91 3k4xA1 LYS 730 HB3 -0.07 0.02 -0.02 -0.04 1.79 1.68 3k4xA1 LYS 730 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.34 3k4xA1 LYS 730 HG3 -0.06 0.02 -0.00 -0.04 1.46 1.38 3k4xA1 LYS 730 HD2 -0.11 -0.08 -0.30 -0.04 1.69 1.16 3k4xA1 LYS 730 HD3 -0.09 0.04 -0.07 -0.04 1.68 1.52 3k4xA1 LYS 730 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.85 3k4xA1 LYS 730 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81 3k4xA1 LEU 731 H -0.04 0.20 0.14 -0.55 8.37 8.13 3k4xA1 LEU 731 HA -0.04 0.25 0.96 -0.75 4.35 4.76 3k4xA1 LEU 731 HB2 -0.01 0.05 -0.14 -0.04 1.64 1.50 3k4xA1 LEU 731 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.68 3k4xA1 LEU 731 HG -0.02 -0.08 -0.18 -0.04 1.64 1.33 3k4xA1 LEU 731 HD13 -0.03 0.03 -0.19 -0.04 0.93 0.70 3k4xA1 LEU 731 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 3k4xA1 GLU 732 H -0.05 0.75 0.31 -0.55 8.60 9.06 3k4xA1 GLU 732 HA -0.02 0.16 0.99 -0.75 4.29 4.67 3k4xA1 GLU 732 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.01 3k4xA1 GLU 732 HB3 -0.03 0.01 0.04 -0.04 1.99 1.97 3k4xA1 GLU 732 HG2 -0.06 0.07 0.25 -0.04 2.34 2.56 3k4xA1 GLU 732 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.23 3k4xA1 MET 733 H -0.01 0.25 0.13 -0.55 8.47 8.29 3k4xA1 MET 733 HA -0.01 0.15 1.10 -0.75 4.52 5.01 3k4xA1 MET 733 HB2 -0.02 -0.01 -0.27 -0.04 2.15 1.81 3k4xA1 MET 733 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 3k4xA1 MET 733 HG2 -0.01 0.00 -0.53 -0.04 2.63 2.05 3k4xA1 MET 733 HG3 -0.01 0.14 -0.25 -0.04 2.56 2.40 3k4xA1 MET 733 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.91 3k4xA1 ASP 734 H 0.00 0.61 0.29 -0.55 8.40 8.76 3k4xA1 ASP 734 HA -0.00 0.10 0.86 -0.75 4.63 4.84 3k4xA1 ASP 734 HB2 0.01 0.14 0.21 -0.04 2.71 3.03 3k4xA1 ASP 734 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 3k4xA1 GLN 735 H 0.00 0.49 0.24 -0.55 8.47 8.65 3k4xA1 GLN 735 HA -0.00 0.11 0.56 -0.75 4.36 4.27 3k4xA1 GLN 735 HB2 -0.00 0.08 -0.10 -0.04 2.15 2.09 3k4xA1 GLN 735 HB3 0.00 -0.10 0.02 -0.04 2.02 1.90 3k4xA1 GLN 735 HG2 -0.00 0.25 -0.10 -0.04 2.40 2.50 3k4xA1 GLN 735 HG3 -0.00 -0.02 0.11 -0.04 2.39 2.43 3k4xA1 GLN 735 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.88 3k4xA1 GLN 735 HE22 -0.00 0.03 0.02 -0.04 7.69 7.69 3k4xA1 PRO 736 HA -0.01 0.16 0.47 -0.51 4.44 4.54 3k4xA1 PRO 736 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 3k4xA1 PRO 736 HB3 -0.01 0.12 0.15 -0.04 2.02 2.23 3k4xA1 PRO 736 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3k4xA1 PRO 736 HG3 -0.01 -0.02 0.11 -0.04 2.03 2.07 3k4xA1 PRO 736 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 3k4xA1 PRO 736 HD3 -0.01 0.13 0.13 -0.04 3.65 3.86 3k4xA1 VAL 737 H -0.02 0.42 0.37 -0.55 8.24 8.46 3k4xA1 VAL 737 HA -0.00 0.18 0.92 -0.75 4.13 4.48 3k4xA1 VAL 737 HB -0.00 -0.10 0.06 -0.04 2.12 2.04 3k4xA1 VAL 737 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 3k4xA1 VAL 737 HG23 0.01 0.03 -0.18 -0.04 0.95 0.77 3k4xA1 ASP 738 H -0.01 0.15 0.01 -0.55 8.40 8.01 3k4xA1 ASP 738 HA -0.03 0.25 0.85 -0.75 4.63 4.94 3k4xA1 ASP 738 HB2 -0.02 0.05 -0.18 -0.04 2.71 2.52 3k4xA1 ASP 738 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.72 3k4xA1 LEU 739 H -0.03 0.51 0.25 -0.55 8.37 8.55 3k4xA1 LEU 739 HA -0.15 0.21 1.00 -0.75 4.35 4.65 3k4xA1 LEU 739 HB2 -0.18 -0.03 0.06 -0.04 1.64 1.46 3k4xA1 LEU 739 HB3 -0.46 0.02 0.12 -0.04 1.64 1.28 3k4xA1 LEU 739 HG 0.01 -0.17 -0.10 -0.04 1.64 1.34 3k4xA1 LEU 739 HD13 0.16 0.02 0.03 -0.04 0.93 1.10 3k4xA1 LEU 739 HD23 -0.03 0.05 -0.07 -0.04 0.89 0.79 3k4xA1 THR 740 H -0.33 0.19 0.24 -0.55 8.28 7.84 3k4xA1 THR 740 HA -0.14 0.24 1.07 -0.75 4.39 4.81 3k4xA1 THR 740 HB -0.10 -0.02 0.11 -0.04 4.32 4.27 3k4xA1 THR 740 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.92 3k4xA1 PHE 741 H 0.12 0.80 0.34 -0.55 8.34 9.05 3k4xA1 PHE 741 HA 0.11 0.13 1.02 -0.75 4.62 5.13 3k4xA1 PHE 741 HB2 0.14 0.03 0.00 -0.04 3.15 3.29 3k4xA1 PHE 741 HB3 0.14 0.01 -0.00 -0.04 3.06 3.16 3k4xA1 PHE 741 HD2 0.18 0.06 -0.16 -0.04 7.28 7.32 3k4xA1 PHE 741 HE2 0.16 0.03 -0.08 -0.04 7.38 7.44 3k4xA1 PHE 741 HZ 0.10 -0.00 -0.01 -0.04 7.32 7.37 3k4xA1 GLY 742 H 0.32 0.19 0.18 -0.55 8.43 8.58 3k4xA1 GLY 742 HA2 0.13 0.24 0.70 -0.51 4.01 4.57 3k4xA1 GLY 742 HA3 0.25 0.02 0.44 -0.51 4.01 4.21 3k4xA1 ALA 743 H 0.05 0.67 0.20 -0.55 8.40 8.77 3k4xA1 ALA 743 HA 0.02 0.03 0.30 -0.75 4.34 3.94 3k4xA1 ALA 743 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 3k4xA1 LYS 744 H -0.08 0.12 -0.22 -0.55 8.42 7.67 3k4xA1 LYS 744 HA -0.13 0.13 0.35 -0.75 4.32 3.90 3k4xA1 LYS 744 HB2 -0.20 0.04 0.10 -0.04 1.87 1.77 3k4xA1 LYS 744 HB3 -0.51 -0.07 0.06 -0.04 1.79 1.22 3k4xA1 LYS 744 HG2 -0.41 0.01 -0.25 -0.04 1.46 0.78 3k4xA1 LYS 744 HG3 -0.19 0.05 0.01 -0.04 1.46 1.28 3k4xA1 LYS 744 HD2 -0.20 0.01 0.01 -0.04 1.69 1.47 3k4xA1 LYS 744 HD3 -0.54 -0.04 -0.02 -0.04 1.68 1.04 3k4xA1 LYS 744 HE2 -0.12 0.04 -0.01 -0.04 2.99 2.86 3k4xA1 LYS 744 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.83 3k4xA1 TYR 745 H -0.08 0.21 -0.26 -0.55 8.29 7.61 3k4xA1 TYR 745 HA -0.02 0.12 0.44 -0.75 4.56 4.35 3k4xA1 TYR 745 HB2 0.02 0.08 0.08 -0.04 3.06 3.20 3k4xA1 TYR 745 HB3 0.00 -0.00 -0.01 -0.04 2.98 2.92 3k4xA1 TYR 745 HD2 0.06 0.00 0.05 -0.04 7.15 7.22 3k4xA1 TYR 745 HE2 0.06 0.00 0.03 -0.04 6.85 6.89 3k4xA1 LEU 746 H 0.04 0.40 -0.11 -0.55 8.37 8.16 3k4xA1 LEU 746 HA -0.22 0.02 0.38 -0.75 4.35 3.77 3k4xA1 LEU 746 HB2 -0.06 0.09 0.01 -0.04 1.64 1.64 3k4xA1 LEU 746 HB3 -0.16 0.00 -0.05 -0.04 1.64 1.40 3k4xA1 LEU 746 HG 0.06 0.05 -0.12 -0.04 1.64 1.59 3k4xA1 LEU 746 HD13 0.13 0.00 -0.13 -0.04 0.93 0.89 3k4xA1 LEU 746 HD23 -0.38 -0.01 -0.09 -0.04 0.89 0.38 3k4xA1 LEU 747 H -0.08 0.49 -0.39 -0.55 8.37 7.84 3k4xA1 LEU 747 HA -0.12 0.03 0.38 -0.75 4.35 3.89 3k4xA1 LEU 747 HB2 -0.09 0.17 0.03 -0.04 1.64 1.72 3k4xA1 LEU 747 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 3k4xA1 LEU 747 HG -0.08 0.13 -0.03 -0.04 1.64 1.62 3k4xA1 LEU 747 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.71 3k4xA1 LEU 747 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.64 3k4xA1 ASP 748 H -0.09 0.28 -0.49 -0.55 8.40 7.56 3k4xA1 ASP 748 HA -0.08 0.12 0.60 -0.75 4.63 4.53 3k4xA1 ASP 748 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 3k4xA1 ASP 748 HB3 0.01 -0.09 -0.10 -0.04 2.70 2.48 3k4xA1 ILE 749 H -0.24 0.35 -0.03 -0.55 8.25 7.78 3k4xA1 ILE 749 HA -1.23 0.10 0.39 -0.75 4.18 2.68 3k4xA1 ILE 749 HB -0.42 0.04 0.09 -0.04 1.89 1.56 3k4xA1 ILE 749 HG12 -0.65 -0.02 -0.03 -0.04 1.49 0.75 3k4xA1 ILE 749 HG13 -0.29 0.25 -0.01 -0.04 1.21 1.12 3k4xA1 ILE 749 HG23 -0.54 -0.01 -0.08 -0.04 0.93 0.27 3k4xA1 ILE 749 HD13 -0.47 -0.03 -0.12 -0.04 0.88 0.23 3k4xA1 ILE 750 H -0.14 0.48 -0.27 -0.55 8.25 7.76 3k4xA1 ILE 750 HA 0.21 0.04 0.38 -0.75 4.18 4.05 3k4xA1 ILE 750 HB -0.00 -0.08 0.06 -0.04 1.89 1.83 3k4xA1 ILE 750 HG12 -0.11 0.09 -0.03 -0.04 1.49 1.40 3k4xA1 ILE 750 HG13 -0.08 0.03 -0.32 -0.04 1.21 0.80 3k4xA1 ILE 750 HG23 -0.13 0.09 -0.02 -0.04 0.93 0.82 3k4xA1 ILE 750 HD13 -0.12 -0.03 -0.02 -0.04 0.88 0.66 3k4xA1 LYS 751 H -0.16 0.34 -0.71 -0.55 8.42 7.34 3k4xA1 LYS 751 HA -0.09 0.02 0.39 -0.75 4.32 3.88 3k4xA1 LYS 751 HB2 -0.08 0.32 0.10 -0.04 1.87 2.17 3k4xA1 LYS 751 HB3 -0.07 0.02 0.13 -0.04 1.79 1.83 3k4xA1 LYS 751 HG2 -0.08 -0.08 -0.00 -0.04 1.46 1.26 3k4xA1 LYS 751 HG3 -0.09 0.20 0.14 -0.04 1.46 1.67 3k4xA1 LYS 751 HD2 -0.05 -0.08 0.02 -0.04 1.69 1.54 3k4xA1 LYS 751 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 3k4xA1 LYS 751 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 3k4xA1 LYS 751 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.89 3k4xA1 GLY 752 H -0.38 0.37 -0.61 -0.55 8.43 7.27 3k4xA1 GLY 752 HA2 -0.29 0.10 0.67 -0.51 4.01 3.98 3k4xA1 GLY 752 HA3 -1.03 0.07 0.31 -0.51 4.01 2.85 3k4xA1 SER 753 H -0.21 0.50 -0.42 -0.55 8.46 7.78 3k4xA1 SER 753 HA 0.07 0.08 0.40 -0.75 4.49 4.29 3k4xA1 SER 753 HB2 0.07 -0.14 -0.08 -0.04 3.95 3.77 3k4xA1 SER 753 HB3 0.11 0.09 0.09 -0.04 3.93 4.17 3k4xA1 SER 754 H -0.12 0.20 -0.71 -0.55 8.46 7.28 3k4xA1 SER 754 HA -0.02 0.11 0.58 -0.75 4.49 4.41 3k4xA1 SER 754 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.85 3k4xA1 SER 754 HB3 -0.05 0.00 -0.03 -0.04 3.93 3.80 3k4xA1 LEU 755 H -0.08 0.42 -0.27 -0.55 8.37 7.90 3k4xA1 LEU 755 HA 0.01 0.12 0.63 -0.75 4.35 4.35 3k4xA1 LEU 755 HB2 -0.00 0.14 0.05 -0.04 1.64 1.78 3k4xA1 LEU 755 HB3 0.05 -0.09 -0.06 -0.04 1.64 1.50 3k4xA1 LEU 755 HG -0.06 0.00 -0.06 -0.04 1.64 1.49 3k4xA1 LEU 755 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 3k4xA1 LEU 755 HD23 -0.00 0.01 -0.39 -0.04 0.89 0.47 3k4xA1 SER 756 H 0.09 0.28 -0.07 -0.55 8.46 8.21 3k4xA1 SER 756 HA 0.08 0.12 0.76 -0.75 4.49 4.70 3k4xA1 SER 756 HB2 0.17 0.08 -0.36 -0.04 3.95 3.80 3k4xA1 SER 756 HB3 0.34 0.08 0.04 -0.04 3.93 4.36 3k4xA1 ASP 757 H 0.06 0.16 0.17 -0.55 8.40 8.24 3k4xA1 ASP 757 HA 0.08 0.14 0.63 -0.75 4.63 4.72 3k4xA1 ASP 757 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 3k4xA1 ASP 757 HB3 0.06 0.01 0.13 -0.04 2.70 2.86 3k4xA1 ARG 758 H 0.06 0.09 -0.02 -0.55 8.46 8.04 3k4xA1 ARG 758 HA 0.01 0.18 1.03 -0.75 4.34 4.80 3k4xA1 ARG 758 HB2 -0.03 -0.03 -0.00 -0.04 1.90 1.80 3k4xA1 ARG 758 HB3 -0.06 0.03 -0.06 -0.04 1.80 1.67 3k4xA1 ARG 758 HG2 -0.02 0.12 -0.23 -0.04 1.67 1.50 3k4xA1 ARG 758 HG3 -0.01 -0.10 -0.12 -0.04 1.67 1.39 3k4xA1 ARG 758 HD2 -0.05 0.00 -0.10 -0.04 3.22 3.03 3k4xA1 ARG 758 HD3 -0.05 -0.02 -0.08 -0.04 3.22 3.04 3k4xA1 VAL 759 H -0.11 0.59 0.29 -0.55 8.24 8.46 3k4xA1 VAL 759 HA -0.49 0.29 1.04 -0.75 4.13 4.22 3k4xA1 VAL 759 HB -0.27 0.01 -0.11 -0.04 2.12 1.71 3k4xA1 VAL 759 HG13 -0.32 0.01 -0.05 -0.04 0.97 0.57 3k4xA1 VAL 759 HG23 -0.86 0.02 -0.18 -0.04 0.95 -0.11 3k4xA1 GLY 760 H -0.39 0.75 0.38 -0.55 8.43 8.62 3k4xA1 GLY 760 HA2 -0.25 0.13 0.85 -0.51 4.01 4.23 3k4xA1 GLY 760 HA3 -0.27 -0.03 0.39 -0.51 4.01 3.59 3k4xA1 ILE 761 H -0.28 0.52 0.35 -0.55 8.25 8.29 3k4xA1 ILE 761 HA -0.60 0.48 1.21 -0.75 4.18 4.51 3k4xA1 ILE 761 HB -0.24 -0.04 0.21 -0.04 1.89 1.77 3k4xA1 ILE 761 HG12 -0.47 0.08 -0.17 -0.04 1.49 0.89 3k4xA1 ILE 761 HG13 -0.38 0.05 -0.43 -0.04 1.21 0.40 3k4xA1 ILE 761 HG23 -0.50 -0.02 -0.15 -0.04 0.93 0.22 3k4xA1 ILE 761 HD13 -0.33 -0.02 -0.12 -0.04 0.88 0.37 3k4xA1 ARG 762 H -0.57 0.63 0.35 -0.55 8.46 8.32 3k4xA1 ARG 762 HA -0.47 0.20 1.12 -0.75 4.34 4.44 3k4xA1 ARG 762 HB2 -1.03 -0.03 0.23 -0.04 1.90 1.02 3k4xA1 ARG 762 HB3 -2.12 0.01 0.07 -0.04 1.80 -0.28 3k4xA1 ARG 762 HG2 -0.48 -0.06 -0.15 -0.04 1.67 0.93 3k4xA1 ARG 762 HG3 -0.55 0.01 -0.02 -0.04 1.67 1.07 3k4xA1 ARG 762 HD2 -0.44 0.04 0.00 -0.04 3.22 2.78 3k4xA1 ARG 762 HD3 -0.30 -0.03 -0.10 -0.04 3.22 2.76 3k4xA1 LEU 763 H -0.15 0.82 0.43 -0.55 8.37 8.93 3k4xA1 LEU 763 HA 0.04 0.19 1.03 -0.75 4.35 4.85 3k4xA1 LEU 763 HB2 0.00 -0.02 0.10 -0.04 1.64 1.67 3k4xA1 LEU 763 HB3 0.08 0.00 0.02 -0.04 1.64 1.70 3k4xA1 LEU 763 HG -0.15 0.00 -0.34 -0.04 1.64 1.11 3k4xA1 LEU 763 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 3k4xA1 LEU 763 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 3k4xA1 SER 764 H 0.16 0.44 0.21 -0.55 8.46 8.72 3k4xA1 SER 764 HA 0.09 0.00 0.79 -0.75 4.49 4.62 3k4xA1 SER 764 HB2 0.13 0.00 -0.17 -0.04 3.95 3.88 3k4xA1 SER 764 HB3 0.10 0.15 -0.11 -0.04 3.93 4.04 3k4xA1 SER 765 H 0.03 0.15 0.20 -0.55 8.46 8.29 3k4xA1 SER 765 HA 0.02 0.17 0.67 -0.75 4.49 4.60 3k4xA1 SER 765 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 3k4xA1 SER 765 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 3k4xA1 GLU 766 H 0.00 -0.00 0.03 -0.55 8.60 8.09 3k4xA1 GLU 766 HA 0.01 0.23 0.76 -0.75 4.29 4.53 3k4xA1 GLU 766 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 3k4xA1 GLU 766 HB3 -0.01 0.03 0.11 -0.04 1.99 2.07 3k4xA1 GLU 766 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.14 3k4xA1 GLU 766 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3k4xA1 ALA 767 H 0.04 0.08 -0.48 -0.55 8.40 7.49 3k4xA1 ALA 767 HA 0.03 0.24 0.83 -0.75 4.34 4.69 3k4xA1 ALA 767 HB3 -0.03 -0.01 -0.16 -0.04 1.41 1.17 3k4xA1 PRO 768 HA 0.20 0.05 0.67 -0.51 4.44 4.85 3k4xA1 PRO 768 HB2 0.29 -0.03 -0.10 -0.04 2.28 2.40 3k4xA1 PRO 768 HB3 0.20 0.08 -0.26 -0.04 2.02 1.99 3k4xA1 PRO 768 HG2 0.10 0.02 0.01 -0.04 2.03 2.12 3k4xA1 PRO 768 HG3 0.10 0.05 0.02 -0.04 2.03 2.16 3k4xA1 PRO 768 HD2 0.10 0.06 0.15 -0.04 3.68 3.94 3k4xA1 PRO 768 HD3 0.06 0.15 0.18 -0.04 3.65 4.00 3k4xA1 ALA 769 H 0.29 0.24 0.37 -0.55 8.40 8.75 3k4xA1 ALA 769 HA 0.04 0.14 0.65 -0.75 4.34 4.42 3k4xA1 ALA 769 HB3 -0.06 -0.04 0.12 -0.04 1.41 1.40 3k4xA1 LEU 770 H -0.39 0.62 0.44 -0.55 8.37 8.50 3k4xA1 LEU 770 HA -0.48 0.27 1.06 -0.75 4.35 4.46 3k4xA1 LEU 770 HB2 -0.22 0.08 0.08 -0.04 1.64 1.53 3k4xA1 LEU 770 HB3 -0.50 -0.19 0.19 -0.04 1.64 1.11 3k4xA1 LEU 770 HG -1.33 0.04 -0.05 -0.04 1.64 0.26 3k4xA1 LEU 770 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.67 3k4xA1 LEU 770 HD23 -0.48 -0.02 -0.24 -0.04 0.89 0.12 3k4xA1 PHE 771 H -0.05 0.71 0.36 -0.55 8.34 8.81 3k4xA1 PHE 771 HA -0.33 0.41 1.14 -0.75 4.62 5.09 3k4xA1 PHE 771 HB2 0.06 -0.04 0.27 -0.04 3.15 3.40 3k4xA1 PHE 771 HB3 -0.19 0.03 0.05 -0.04 3.06 2.91 3k4xA1 PHE 771 HD2 -0.29 0.13 -0.05 -0.04 7.28 7.03 3k4xA1 PHE 771 HE2 -0.22 -0.02 -0.11 -0.04 7.38 6.99 3k4xA1 PHE 771 HZ -0.68 -0.04 -0.11 -0.04 7.32 6.45 3k4xA1 GLN 772 H -0.35 0.64 0.32 -0.55 8.47 8.54 3k4xA1 GLN 772 HA -0.03 0.33 1.13 -0.75 4.36 5.05 3k4xA1 GLN 772 HB2 -0.23 -0.02 -0.13 -0.04 2.15 1.73 3k4xA1 GLN 772 HB3 -0.24 -0.08 0.09 -0.04 2.02 1.76 3k4xA1 GLN 772 HG2 -0.09 -0.05 -0.33 -0.04 2.40 1.88 3k4xA1 GLN 772 HG3 -0.05 0.04 -0.14 -0.04 2.39 2.19 3k4xA1 GLN 772 HE21 -0.25 0.00 -0.09 -0.04 6.97 6.59 3k4xA1 GLN 772 HE22 -0.14 0.01 -0.13 -0.04 7.69 7.39 3k4xA1 PHE 773 H 0.26 0.66 0.36 -0.55 8.34 9.07 3k4xA1 PHE 773 HA 0.03 0.19 1.02 -0.75 4.62 5.11 3k4xA1 PHE 773 HB2 0.12 -0.04 0.25 -0.04 3.15 3.44 3k4xA1 PHE 773 HB3 0.08 0.03 0.01 -0.04 3.06 3.13 3k4xA1 PHE 773 HD2 0.18 0.10 -0.02 -0.04 7.28 7.50 3k4xA1 PHE 773 HE2 0.09 -0.01 -0.14 -0.04 7.38 7.28 3k4xA1 PHE 773 HZ 0.02 0.00 -0.12 -0.04 7.32 7.18 3k4xA1 ASP 774 H 0.07 0.19 0.10 -0.55 8.40 8.21 3k4xA1 ASP 774 HA 0.16 0.08 0.85 -0.75 4.63 4.97 3k4xA1 ASP 774 HB2 0.02 -0.06 0.17 -0.04 2.71 2.80 3k4xA1 ASP 774 HB3 0.05 0.13 0.07 -0.04 2.70 2.91 3k4xA1 LEU 775 H 0.12 0.19 -0.02 -0.55 8.37 8.11 3k4xA1 LEU 775 HA 0.06 0.24 0.66 -0.75 4.35 4.56 3k4xA1 LEU 775 HB2 0.04 -0.11 -0.21 -0.04 1.64 1.32 3k4xA1 LEU 775 HB3 0.03 -0.06 0.10 -0.04 1.64 1.67 3k4xA1 LEU 775 HG 0.09 -0.02 -0.19 -0.04 1.64 1.48 3k4xA1 LEU 775 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 3k4xA1 LEU 775 HD23 0.04 0.07 0.02 -0.04 0.89 0.99 3k4xA1 LYS 776 H 0.02 0.19 0.12 -0.55 8.42 8.20 3k4xA1 LYS 776 HA 0.02 0.09 0.76 -0.75 4.32 4.44 3k4xA1 LYS 776 HB2 0.00 0.03 0.19 -0.04 1.87 2.05 3k4xA1 LYS 776 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 3k4xA1 LYS 776 HG2 0.01 0.01 0.02 -0.04 1.46 1.47 3k4xA1 LYS 776 HG3 0.02 -0.01 0.10 -0.04 1.46 1.52 3k4xA1 LYS 776 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 3k4xA1 LYS 776 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3k4xA1 LYS 776 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3k4xA1 LYS 776 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 3k4xA1 SER 777 H 0.02 0.22 0.13 -0.55 8.46 8.28 3k4xA1 SER 777 HA 0.02 0.01 0.28 -0.75 4.49 4.05 3k4xA1 SER 777 HB2 -0.03 0.31 -0.10 -0.04 3.95 4.08 3k4xA1 SER 777 HB3 -0.01 -0.20 0.07 -0.04 3.93 3.74 3k4xA1 GLY 778 H 0.05 0.28 -0.43 -0.55 8.43 7.79 3k4xA1 GLY 778 HA2 -0.03 0.07 0.49 -0.51 4.01 4.03 3k4xA1 GLY 778 HA3 -0.03 0.11 0.38 -0.51 4.01 3.96 3k4xA1 PHE 779 H -0.31 0.62 0.41 -0.55 8.34 8.51 3k4xA1 PHE 779 HA 0.04 0.06 0.65 -0.75 4.62 4.62 3k4xA1 PHE 779 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 3k4xA1 PHE 779 HB3 0.00 0.10 -0.05 -0.04 3.06 3.08 3k4xA1 PHE 779 HD2 -0.01 -0.00 -0.36 -0.04 7.28 6.86 3k4xA1 PHE 779 HE2 0.00 0.00 -0.17 -0.04 7.38 7.18 3k4xA1 PHE 779 HZ 0.00 0.00 -0.16 -0.04 7.32 7.13 3k4xA1 LEU 780 H 0.28 0.56 0.33 -0.55 8.37 8.99 3k4xA1 LEU 780 HA -0.06 0.25 1.01 -0.75 4.35 4.79 3k4xA1 LEU 780 HB2 0.04 -0.02 0.00 -0.04 1.64 1.62 3k4xA1 LEU 780 HB3 0.21 -0.04 0.23 -0.04 1.64 2.00 3k4xA1 LEU 780 HG -0.49 0.03 -0.20 -0.04 1.64 0.94 3k4xA1 LEU 780 HD13 -0.43 0.01 -0.06 -0.04 0.93 0.41 3k4xA1 LEU 780 HD23 0.18 0.00 -0.10 -0.04 0.89 0.94 3k4xA1 GLN 781 H 0.02 0.84 0.36 -0.55 8.47 9.14 3k4xA1 GLN 781 HA 0.00 0.23 1.09 -0.75 4.36 4.93 3k4xA1 GLN 781 HB2 0.25 0.00 0.18 -0.04 2.15 2.54 3k4xA1 GLN 781 HB3 -0.12 0.01 -0.04 -0.04 2.02 1.82 3k4xA1 GLN 781 HG2 -0.14 -0.02 -0.10 -0.04 2.40 2.11 3k4xA1 GLN 781 HG3 0.19 -0.05 -0.19 -0.04 2.39 2.29 3k4xA1 GLN 781 HE21 -0.09 0.01 -0.08 -0.04 6.97 6.77 3k4xA1 GLN 781 HE22 -0.24 -0.03 -0.10 -0.04 7.69 7.28 3k4xA1 PHE 782 H 0.09 0.67 0.39 -0.55 8.34 8.94 3k4xA1 PHE 782 HA 0.10 0.29 1.09 -0.75 4.62 5.35 3k4xA1 PHE 782 HB2 0.16 -0.01 0.30 -0.04 3.15 3.57 3k4xA1 PHE 782 HB3 0.08 -0.06 0.03 -0.04 3.06 3.06 3k4xA1 PHE 782 HD2 0.23 0.04 -0.04 -0.04 7.28 7.46 3k4xA1 PHE 782 HE2 0.10 -0.05 -0.05 -0.04 7.38 7.34 3k4xA1 PHE 782 HZ 0.09 0.25 -0.08 -0.04 7.32 7.54 3k4xA1 PHE 783 H 0.36 0.69 0.27 -0.55 8.34 9.10 3k4xA1 PHE 783 HA 0.15 0.39 1.06 -0.75 4.62 5.47 3k4xA1 PHE 783 HB2 0.06 -0.07 0.25 -0.04 3.15 3.35 3k4xA1 PHE 783 HB3 0.08 0.05 0.04 -0.04 3.06 3.18 3k4xA1 PHE 783 HD2 0.05 0.11 -0.11 -0.04 7.28 7.29 3k4xA1 PHE 783 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.30 3k4xA1 PHE 783 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 3k4xA1 LEU 784 H 0.26 0.49 0.19 -0.55 8.37 8.75 3k4xA1 LEU 784 HA 0.12 0.18 0.84 -0.75 4.35 4.73 3k4xA1 LEU 784 HB2 0.11 -0.02 -0.07 -0.04 1.64 1.62 3k4xA1 LEU 784 HB3 0.21 -0.03 0.01 -0.04 1.64 1.79 3k4xA1 LEU 784 HG 0.22 0.11 -0.15 -0.04 1.64 1.78 3k4xA1 LEU 784 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.72 3k4xA1 LEU 784 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 3k4xA1 ALA 785 H 0.07 0.28 0.27 -0.55 8.40 8.48 3k4xA1 ALA 785 HA 0.19 0.13 0.97 -0.75 4.34 4.87 3k4xA1 ALA 785 HB3 0.07 0.01 0.15 -0.04 1.41 1.60 3k4xA1 PRO 786 HA -0.04 0.09 0.58 -0.51 4.44 4.55 3k4xA1 PRO 786 HB2 -0.07 0.02 0.07 -0.04 2.28 2.26 3k4xA1 PRO 786 HB3 -0.39 -0.07 0.18 -0.04 2.02 1.70 3k4xA1 PRO 786 HG2 0.07 0.17 0.15 -0.04 2.03 2.38 3k4xA1 PRO 786 HG3 0.28 -0.03 0.15 -0.04 2.03 2.38 3k4xA1 PRO 786 HD2 0.11 0.13 0.20 -0.04 3.68 4.08 3k4xA1 PRO 786 HD3 0.25 0.14 0.43 -0.04 3.65 4.43 3k4xA1 LYS 787 H -0.08 0.54 0.28 -0.55 8.42 8.61 3k4xA1 LYS 787 HA 0.03 0.11 0.28 -0.75 4.32 3.99 3k4xA1 LYS 787 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 3k4xA1 LYS 787 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 3k4xA1 LYS 787 HG2 0.08 0.03 0.03 -0.04 1.46 1.56 3k4xA1 LYS 787 HG3 0.07 -0.07 -0.02 -0.04 1.46 1.40 3k4xA1 LYS 787 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.54 3k4xA1 LYS 787 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 3k4xA1 LYS 787 HE2 0.11 -0.10 -0.10 -0.04 2.99 2.85 3k4xA1 LYS 787 HE3 0.06 0.02 -0.07 -0.04 2.99 2.96