============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. TYR 8 0.840 -0.616 25.155 46.223 -99.200 -91.000 HIS 14 0.900 14.890 20.055 47.088 -99.200 -91.000 PHE 15 1.000 17.970 30.226 47.007 -99.200 -91.000 TRP 21 1.040 14.199 32.760 35.420 -99.200 -91.000 TRP6 21 1.020 13.003 30.836 34.748 -99.200 -91.000 PHE 29 1.000 32.796 31.611 47.881 -99.200 -91.000 TYR 30 0.840 33.193 25.504 53.767 -99.200 -91.000 TRP 37 1.040 28.469 24.593 52.836 -99.200 -91.000 TRP6 37 1.020 30.034 23.394 51.530 -99.200 -91.000 HIS 38 0.900 29.415 32.880 50.242 -99.200 -91.000 TYR 40 0.840 27.818 34.217 44.885 -99.200 -91.000 PHE 41 1.000 19.687 33.072 43.213 -99.200 -91.000 TYR 43 0.840 16.795 37.366 41.769 -99.200 -91.000 TRP 50 1.040 17.001 34.121 30.968 -99.200 -91.000 TRP6 50 1.020 17.522 35.691 29.281 -99.200 -91.000 TYR 55 0.840 19.892 42.639 38.099 -99.200 -91.000 TRP 56 1.040 26.445 35.619 38.454 -99.200 -91.000 TRP6 56 1.020 28.420 34.644 39.312 -99.200 -91.000 HIS 58 0.900 25.893 35.799 48.140 -99.200 -91.000 HIS 66 0.900 18.254 24.347 58.152 -99.200 -91.000 TRP 67 1.040 20.026 26.763 50.685 -99.200 -91.000 TRP6 67 1.020 22.269 27.029 49.985 -99.200 -91.000 HIS 70 0.900 23.103 36.626 52.345 -99.200 -91.000 HIS 78 0.900 25.108 50.039 29.443 -99.200 -91.000 PHE 84 1.000 23.346 35.551 29.373 -99.200 -91.000 HIS 92 0.900 43.260 29.590 48.890 -99.200 -91.000 PHE 98 1.000 41.556 41.665 40.404 -99.200 -91.000 PHE 99 1.000 41.310 39.054 46.151 -99.200 -91.000 TYR 113 0.840 31.160 38.741 35.365 -99.200 -91.000 PHE 127 1.000 38.550 43.787 42.846 -99.200 -91.000 TYR 133 0.840 27.707 38.126 52.262 -99.200 -91.000 PHE 135 1.000 31.536 39.019 43.828 -99.200 -91.000 TYR 138 0.840 41.210 43.276 34.997 -99.200 -91.000 PHE 151 1.000 34.356 32.564 24.652 -99.200 -91.000 PHE 157 1.000 40.252 22.868 37.005 -99.200 -91.000 TRP 158 1.040 46.447 26.404 41.828 -99.200 -91.000 TRP6 158 1.020 47.528 28.155 40.651 -99.200 -91.000 HIS 159 0.900 46.058 20.626 36.565 -99.200 -91.000 TRP 165 1.040 44.330 31.253 38.771 -99.200 -91.000 TRP6 165 1.020 43.042 30.472 40.590 -99.200 -91.000 TYR 175 0.840 26.813 21.058 18.308 -99.200 -91.000 PHE 180 1.000 40.078 30.127 26.261 -99.200 -91.000 TRP 188 1.040 41.769 33.945 31.464 -99.200 -91.000 TRP6 188 1.020 41.619 31.983 32.773 -99.200 -91.000 PHE 194 1.000 36.054 15.781 25.466 -99.200 -91.000 TYR 198 0.840 21.781 12.983 22.182 -99.200 -91.000 TYR 199 0.840 28.652 16.903 18.794 -99.200 -91.000 TYR 203 0.840 29.574 20.405 23.382 -99.200 -91.000 TRP 221 1.040 41.962 15.194 36.414 -99.200 -91.000 TRP6 221 1.020 41.566 17.360 37.270 -99.200 -91.000 PHE 224 1.000 30.451 16.430 36.463 -99.200 -91.000 TYR 240 0.840 29.002 10.367 33.979 -99.200 -91.000 PHE 241 1.000 31.702 13.875 27.514 -99.200 -91.000 PHE 245 1.000 42.965 19.497 32.723 -99.200 -91.000 PHE 248 1.000 49.661 22.426 29.678 -99.200 -91.000 PHE 250 1.000 38.058 14.616 30.030 -99.200 -91.000 PHE 259 1.000 22.131 11.727 28.309 -99.200 -91.000 PHE 266 1.000 21.371 17.172 38.588 -99.200 -91.000 TYR 267 0.840 20.702 22.688 31.079 -99.200 -91.000 PHE 269 1.000 27.070 18.679 39.053 -99.200 -91.000 PHE 272 1.000 28.137 24.078 46.621 -99.200 -91.000 HIS 277 0.900 38.244 16.172 54.258 -99.200 -91.000 TRP 284 1.040 16.741 25.919 36.797 -99.200 -91.000 TRP6 284 1.020 16.505 26.099 34.457 -99.200 -91.000 TRP 288 1.040 16.910 26.480 29.809 -99.200 -91.000 TRP6 288 1.020 16.078 28.612 30.421 -99.200 -91.000 TYR 290 0.840 8.980 20.835 31.970 -99.200 -91.000 TRP 299 1.040 9.490 29.571 43.694 -99.200 -91.000 TRP6 299 1.020 7.477 28.929 44.758 -99.200 -91.000 TYR 309 0.840 27.655 14.713 41.846 -99.200 -91.000 TYR 313 0.840 36.510 0.216 38.671 -99.200 -91.000 HIS 315 0.900 28.829 -6.813 37.935 -99.200 -91.000 PHE 358 1.000 4.782 9.424 59.090 -99.200 -91.000 PHE 365 1.000 5.660 13.135 54.091 -99.200 -91.000 PHE 367 1.000 10.531 7.241 48.422 -99.200 -91.000 PHE 371 1.000 13.493 -3.502 45.251 -99.200 -91.000 HIS 384 0.900 2.990 -3.270 38.993 -99.200 -91.000 PHE 385 1.000 8.624 -2.306 45.277 -99.200 -91.000 PHE 405 1.000 12.893 -3.471 40.415 -99.200 -91.000 PHE 412 1.000 14.613 0.941 41.344 -99.200 -91.000 TYR 413 0.840 7.064 1.545 37.603 -99.200 -91.000 HIS 417 0.900 -1.842 12.345 34.075 -99.200 -91.000 PHE 423 1.000 2.612 22.662 33.851 -99.200 -91.000 PHE 428 1.000 7.275 20.807 23.798 -99.200 -91.000 PHE 429 1.000 5.673 18.329 34.216 -99.200 -91.000 TYR 436 0.840 18.640 -3.153 33.038 -99.200 -91.000 TYR 442 0.840 23.061 -11.099 41.441 -99.200 -91.000 PHE 449 1.000 17.229 -4.832 41.460 -99.200 -91.000 TYR 452 0.840 17.168 9.109 50.668 -99.200 -91.000 TYR 463 0.840 19.660 11.028 45.293 -99.200 -91.000 PHE 464 1.000 15.987 5.053 40.495 -99.200 -91.000 PHE 475 1.000 5.706 16.356 43.492 -99.200 -91.000 PHE 476 1.000 5.404 22.089 39.086 -99.200 -91.000 TYR 482 0.840 0.764 20.427 52.235 -99.200 -91.000 HIS 484 0.900 -1.246 16.660 53.700 -99.200 -91.000 PHE 497 1.000 8.499 -6.857 43.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kf3B1 LEU 27 HA 0.04 0.04 0.19 -0.75 4.35 3.86 3kf3B1 LEU 27 HB2 0.03 0.01 -0.01 -0.04 1.64 1.63 3kf3B1 LEU 27 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 3kf3B1 LEU 27 HG 0.02 0.01 -0.00 -0.04 1.64 1.63 3kf3B1 LEU 27 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 3kf3B1 LEU 27 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3kf3B1 SER 28 H 0.03 0.15 0.10 -0.55 8.46 8.19 3kf3B1 SER 28 HA 0.03 0.08 0.47 -0.75 4.49 4.32 3kf3B1 SER 28 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 3kf3B1 SER 28 HB3 0.03 -0.02 0.09 -0.04 3.93 3.98 3kf3B1 VAL 29 H 0.04 0.16 -0.17 -0.55 8.24 7.72 3kf3B1 VAL 29 HA 0.05 0.10 0.60 -0.75 4.13 4.13 3kf3B1 VAL 29 HB 0.03 0.04 0.04 -0.04 2.12 2.19 3kf3B1 VAL 29 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.83 3kf3B1 VAL 29 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 3kf3B1 ASP 30 H 0.07 0.22 0.14 -0.55 8.40 8.29 3kf3B1 ASP 30 HA 0.10 0.31 0.79 -0.75 4.63 5.08 3kf3B1 ASP 30 HB2 0.06 0.10 -0.08 -0.04 2.71 2.75 3kf3B1 ASP 30 HB3 0.06 -0.05 0.17 -0.04 2.70 2.85 3kf3B1 THR 31 H 0.11 0.78 0.29 -0.55 8.28 8.91 3kf3B1 THR 31 HA -0.00 0.12 0.71 -0.75 4.39 4.46 3kf3B1 THR 31 HB -0.61 0.01 0.18 -0.04 4.32 3.86 3kf3B1 THR 31 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 3kf3B1 SER 32 H 0.13 0.18 -0.12 -0.55 8.46 8.09 3kf3B1 SER 32 HA -0.01 0.04 0.30 -0.75 4.49 4.07 3kf3B1 SER 32 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.90 3kf3B1 SER 32 HB3 -0.15 0.08 -0.01 -0.04 3.93 3.80 3kf3B1 GLU 33 H 0.01 0.11 -0.26 -0.55 8.60 7.92 3kf3B1 GLU 33 HA -0.06 0.05 0.29 -0.75 4.29 3.82 3kf3B1 GLU 33 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 3kf3B1 GLU 33 HB3 0.21 -0.01 0.05 -0.04 1.99 2.20 3kf3B1 GLU 33 HG2 0.17 -0.01 -0.04 -0.04 2.34 2.42 3kf3B1 GLU 33 HG3 0.05 0.07 -0.02 -0.04 2.34 2.40 3kf3B1 TYR 34 H -0.11 0.25 -0.15 -0.55 8.29 7.73 3kf3B1 TYR 34 HA -0.22 0.21 0.89 -0.75 4.56 4.68 3kf3B1 TYR 34 HB2 0.32 0.22 -0.35 -0.04 3.06 3.21 3kf3B1 TYR 34 HB3 0.26 -0.01 -0.21 -0.04 2.98 2.98 3kf3B1 TYR 34 HD2 0.12 0.10 -0.06 -0.04 7.15 7.27 3kf3B1 TYR 34 HE2 0.08 0.08 0.01 -0.04 6.85 6.98 3kf3B1 ASN 35 H -0.25 0.19 -0.06 -0.55 8.53 7.86 3kf3B1 ASN 35 HA -0.04 0.26 0.69 -0.75 4.76 4.92 3kf3B1 ASN 35 HB2 -0.50 0.11 -0.01 -0.04 2.88 2.44 3kf3B1 ASN 35 HB3 0.12 -0.07 -0.18 -0.04 2.79 2.61 3kf3B1 ASN 35 HD21 0.11 0.04 0.02 -0.04 7.03 7.15 3kf3B1 ASN 35 HD22 -0.19 -0.06 0.14 -0.04 7.74 7.58 3kf3B1 ARG 36 H -0.07 0.46 0.09 -0.55 8.46 8.39 3kf3B1 ARG 36 HA -0.05 0.15 0.63 -0.75 4.34 4.32 3kf3B1 ARG 36 HB2 -1.04 -0.08 0.01 -0.04 1.90 0.74 3kf3B1 ARG 36 HB3 -0.29 0.02 0.21 -0.04 1.80 1.69 3kf3B1 ARG 36 HG2 -0.39 -0.09 -0.07 -0.04 1.67 1.08 3kf3B1 ARG 36 HG3 -0.43 0.32 -0.34 -0.04 1.67 1.18 3kf3B1 ARG 36 HD2 -0.66 0.00 -0.09 -0.04 3.22 2.43 3kf3B1 ARG 36 HD3 -1.42 0.03 -0.09 -0.04 3.22 1.70 3kf3B1 PRO 37 HA -0.05 0.03 0.31 -0.51 4.44 4.22 3kf3B1 PRO 37 HB2 -0.03 0.12 -0.01 -0.04 2.28 2.31 3kf3B1 PRO 37 HB3 0.02 -0.08 0.15 -0.04 2.02 2.06 3kf3B1 PRO 37 HG2 -0.07 0.03 0.01 -0.04 2.03 1.96 3kf3B1 PRO 37 HG3 -0.12 0.02 0.13 -0.04 2.03 2.02 3kf3B1 PRO 37 HD2 -0.19 0.09 0.12 -0.04 3.68 3.66 3kf3B1 PRO 37 HD3 0.11 0.32 0.29 -0.04 3.65 4.33 3kf3B1 LEU 38 H -0.00 0.03 0.12 -0.55 8.37 7.97 3kf3B1 LEU 38 HA -0.08 0.24 0.73 -0.75 4.35 4.49 3kf3B1 LEU 38 HB2 -0.03 -0.08 0.03 -0.04 1.64 1.51 3kf3B1 LEU 38 HB3 -0.05 -0.09 0.06 -0.04 1.64 1.52 3kf3B1 LEU 38 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 3kf3B1 LEU 38 HD13 -0.07 0.02 0.05 -0.04 0.93 0.88 3kf3B1 LEU 38 HD23 -0.10 0.06 -0.04 -0.04 0.89 0.77 3kf3B1 ILE 39 H 0.06 -0.02 0.01 -0.55 8.25 7.75 3kf3B1 ILE 39 HA -0.02 0.40 0.96 -0.75 4.18 4.76 3kf3B1 ILE 39 HB -0.15 0.01 0.15 -0.04 1.89 1.86 3kf3B1 ILE 39 HG12 -0.01 -0.08 -0.08 -0.04 1.49 1.28 3kf3B1 ILE 39 HG13 -0.15 0.05 -0.20 -0.04 1.21 0.87 3kf3B1 ILE 39 HG23 -0.15 -0.01 -0.27 -0.04 0.93 0.46 3kf3B1 ILE 39 HD13 -0.08 0.00 -0.09 -0.04 0.88 0.66 3kf3B1 HIS 40 H 0.15 0.05 -0.15 -0.55 8.41 7.92 3kf3B1 HIS 40 HA 0.07 0.17 0.71 -0.75 4.63 4.82 3kf3B1 HIS 40 HB2 -0.05 -0.05 0.03 -0.04 3.26 3.15 3kf3B1 HIS 40 HB3 -0.04 0.25 -0.04 -0.04 3.20 3.34 3kf3B1 HIS 40 HD2 0.04 0.13 -0.05 -0.04 6.97 7.04 3kf3B1 HIS 40 HE1 0.04 -0.02 -0.13 -0.04 7.75 7.60 3kf3B1 PHE 41 H -0.04 0.13 -0.06 -0.55 8.34 7.82 3kf3B1 PHE 41 HA -0.29 0.08 0.27 -0.75 4.62 3.92 3kf3B1 PHE 41 HB2 -1.77 -0.02 -0.11 -0.04 3.15 1.20 3kf3B1 PHE 41 HB3 -0.80 -0.05 -0.03 -0.04 3.06 2.14 3kf3B1 PHE 41 HD2 -0.53 -0.04 -0.27 -0.04 7.28 6.39 3kf3B1 PHE 41 HE2 -1.04 -0.03 -0.29 -0.04 7.38 5.98 3kf3B1 PHE 41 HZ -0.32 -0.06 -0.27 -0.04 7.32 6.63 3kf3B1 THR 42 H -0.98 0.23 0.13 -0.55 8.28 7.11 3kf3B1 THR 42 HA -0.76 0.25 0.59 -0.75 4.39 3.71 3kf3B1 THR 42 HB -0.78 -0.05 -0.02 -0.04 4.32 3.43 3kf3B1 THR 42 HG23 -1.35 0.10 -0.22 -0.04 1.22 -0.30 3kf3B1 PRO 43 HA -0.38 -0.01 0.54 -0.51 4.44 4.08 3kf3B1 PRO 43 HB2 0.07 0.09 -0.24 -0.04 2.28 2.16 3kf3B1 PRO 43 HB3 -0.16 -0.03 -0.10 -0.04 2.02 1.69 3kf3B1 PRO 43 HG2 0.07 0.06 -0.25 -0.04 2.03 1.87 3kf3B1 PRO 43 HG3 -0.02 0.03 -0.31 -0.04 2.03 1.69 3kf3B1 PRO 43 HD2 -0.27 0.35 0.07 -0.04 3.68 3.79 3kf3B1 PRO 43 HD3 -0.61 0.05 -0.11 -0.04 3.65 2.93 3kf3B1 GLU 44 H -0.10 0.07 0.08 -0.55 8.60 8.11 3kf3B1 GLU 44 HA -0.20 0.07 0.30 -0.75 4.29 3.71 3kf3B1 GLU 44 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 3kf3B1 GLU 44 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 3kf3B1 GLU 44 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 3kf3B1 GLU 44 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.26 3kf3B1 LYS 45 H 0.12 0.10 -0.19 -0.55 8.42 7.89 3kf3B1 LYS 45 HA 0.20 0.24 0.50 -0.75 4.32 4.51 3kf3B1 LYS 45 HB2 0.12 0.06 0.05 -0.04 1.87 2.06 3kf3B1 LYS 45 HB3 0.10 0.03 -0.14 -0.04 1.79 1.74 3kf3B1 LYS 45 HG2 0.13 -0.14 -0.03 -0.04 1.46 1.37 3kf3B1 LYS 45 HG3 0.14 0.06 -0.08 -0.04 1.46 1.55 3kf3B1 LYS 45 HD2 0.07 0.03 -0.07 -0.04 1.69 1.68 3kf3B1 LYS 45 HD3 0.07 -0.06 -0.06 -0.04 1.68 1.59 3kf3B1 LYS 45 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 3kf3B1 LYS 45 HE3 0.07 0.04 -0.02 -0.04 2.99 3.05 3kf3B1 GLY 46 H 0.20 0.65 0.33 -0.55 8.43 9.07 3kf3B1 GLY 46 HA2 0.17 0.02 0.16 -0.51 4.01 3.85 3kf3B1 GLY 46 HA3 0.22 0.09 0.73 -0.51 4.01 4.54 3kf3B1 TRP 47 H 0.30 0.61 0.37 -0.55 7.97 8.70 3kf3B1 TRP 47 HA 0.11 0.16 0.80 -0.75 4.62 4.95 3kf3B1 TRP 47 HB2 0.06 -0.11 -0.24 -0.04 3.23 2.91 3kf3B1 TRP 47 HB3 0.02 0.09 0.11 -0.04 3.23 3.42 3kf3B1 TRP 47 HD1 0.01 -0.11 -0.36 -0.04 7.22 6.71 3kf3B1 TRP 47 HE1 0.27 -0.11 -0.32 -0.04 10.20 10.00 3kf3B1 TRP 47 HE3 0.06 0.15 -0.36 -0.04 7.59 7.40 3kf3B1 TRP 47 HZ2 -0.48 -0.10 -0.16 -0.04 7.44 6.65 3kf3B1 TRP 47 HZ3 0.10 0.15 -0.44 -0.04 7.13 6.91 3kf3B1 TRP 47 HH2 0.12 -0.16 -0.22 -0.04 7.19 6.88 3kf3B1 MET 48 H -0.78 0.50 0.22 -0.55 8.47 7.86 3kf3B1 MET 48 HA -0.17 0.35 0.93 -0.75 4.52 4.87 3kf3B1 MET 48 HB2 -0.15 -0.04 -0.15 -0.04 2.15 1.77 3kf3B1 MET 48 HB3 -0.33 0.13 0.03 -0.04 2.03 1.83 3kf3B1 MET 48 HG2 -0.40 0.03 -0.38 -0.04 2.63 1.85 3kf3B1 MET 48 HG3 -0.10 0.01 -0.14 -0.04 2.56 2.28 3kf3B1 MET 48 HE3 -0.21 0.08 -0.40 -0.04 2.10 1.52 3kf3B1 ASN 49 H -0.37 0.38 -0.01 -0.55 8.53 7.99 3kf3B1 ASN 49 HA -2.50 0.18 0.37 -0.75 4.76 2.05 3kf3B1 ASN 49 HB2 -1.86 -0.06 0.10 -0.04 2.88 1.02 3kf3B1 ASN 49 HB3 -1.28 0.06 -0.02 -0.04 2.79 1.51 3kf3B1 ASN 49 HD21 0.34 0.03 0.00 -0.04 7.03 7.36 3kf3B1 ASN 49 HD22 0.07 -0.04 0.08 -0.04 7.74 7.79 3kf3B1 ASP 50 H -0.34 0.01 0.10 -0.55 8.40 7.63 3kf3B1 ASP 50 HA -0.10 0.09 0.21 -0.75 4.63 4.08 3kf3B1 ASP 50 HB2 -0.08 -0.10 0.07 -0.04 2.71 2.56 3kf3B1 ASP 50 HB3 -0.07 0.22 0.11 -0.04 2.70 2.92 3kf3B1 PRO 51 HA -0.14 0.20 0.77 -0.51 4.44 4.76 3kf3B1 PRO 51 HB2 -0.24 -0.00 -0.03 -0.04 2.28 1.96 3kf3B1 PRO 51 HB3 -0.17 0.02 0.02 -0.04 2.02 1.84 3kf3B1 PRO 51 HG2 -0.20 0.12 0.15 -0.04 2.03 2.06 3kf3B1 PRO 51 HG3 -0.15 -0.09 -0.16 -0.04 2.03 1.60 3kf3B1 PRO 51 HD2 -0.06 0.13 0.31 -0.04 3.68 4.02 3kf3B1 PRO 51 HD3 -0.01 0.08 0.02 -0.04 3.65 3.70 3kf3B1 ASN 52 H -0.27 0.86 0.16 -0.55 8.53 8.74 3kf3B1 ASN 52 HA -0.37 0.26 0.96 -0.75 4.76 4.85 3kf3B1 ASN 52 HB2 -1.37 -0.08 -0.34 -0.04 2.88 1.05 3kf3B1 ASN 52 HB3 -1.94 0.00 -0.08 -0.04 2.79 0.73 3kf3B1 ASN 52 HD21 -0.16 -0.13 -0.14 -0.04 7.03 6.55 3kf3B1 ASN 52 HD22 -0.27 0.33 -0.06 -0.04 7.74 7.70 3kf3B1 GLY 53 H -0.28 0.57 0.28 -0.55 8.43 8.45 3kf3B1 GLY 53 HA2 0.06 -0.19 0.22 -0.51 4.01 3.59 3kf3B1 GLY 53 HA3 -0.16 0.03 0.07 -0.51 4.01 3.45 3kf3B1 LEU 54 H -0.07 0.06 -0.22 -0.55 8.37 7.58 3kf3B1 LEU 54 HA 0.14 0.31 0.54 -0.75 4.35 4.59 3kf3B1 LEU 54 HB2 -0.33 0.13 0.01 -0.04 1.64 1.41 3kf3B1 LEU 54 HB3 -1.27 -0.04 -0.03 -0.04 1.64 0.26 3kf3B1 LEU 54 HG -0.33 -0.05 -0.21 -0.04 1.64 1.01 3kf3B1 LEU 54 HD13 -0.79 -0.02 -0.26 -0.04 0.93 -0.18 3kf3B1 LEU 54 HD23 -0.34 0.02 0.02 -0.04 0.89 0.54 3kf3B1 PHE 55 H 0.53 0.46 0.45 -0.55 8.34 9.23 3kf3B1 PHE 55 HA 0.44 0.06 0.58 -0.75 4.62 4.96 3kf3B1 PHE 55 HB2 0.22 -0.06 0.04 -0.04 3.15 3.31 3kf3B1 PHE 55 HB3 0.22 0.09 -0.30 -0.04 3.06 3.02 3kf3B1 PHE 55 HD2 0.20 0.24 -0.22 -0.04 7.28 7.45 3kf3B1 PHE 55 HE2 -0.02 0.00 -0.15 -0.04 7.38 7.17 3kf3B1 PHE 55 HZ -0.53 0.07 -0.18 -0.04 7.32 6.64 3kf3B1 TYR 56 H 0.45 0.46 0.18 -0.55 8.29 8.83 3kf3B1 TYR 56 HA -0.37 0.25 1.01 -0.75 4.56 4.69 3kf3B1 TYR 56 HB2 -0.69 -0.03 -0.10 -0.04 3.06 2.21 3kf3B1 TYR 56 HB3 -0.18 0.10 0.04 -0.04 2.98 2.91 3kf3B1 TYR 56 HD2 -1.29 0.03 -0.20 -0.04 7.15 5.64 3kf3B1 TYR 56 HE2 -0.59 0.02 -0.22 -0.04 6.85 6.02 3kf3B1 ASP 57 H -0.50 0.74 0.25 -0.55 8.40 8.34 3kf3B1 ASP 57 HA 0.00 0.17 0.81 -0.75 4.63 4.86 3kf3B1 ASP 57 HB2 0.05 0.14 0.09 -0.04 2.71 2.95 3kf3B1 ASP 57 HB3 -0.16 -0.05 0.21 -0.04 2.70 2.66 3kf3B1 LYS 58 H -0.12 0.28 0.17 -0.55 8.42 8.19 3kf3B1 LYS 58 HA -0.39 0.14 0.38 -0.75 4.32 3.70 3kf3B1 LYS 58 HB2 0.01 -0.07 0.15 -0.04 1.87 1.93 3kf3B1 LYS 58 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 3kf3B1 LYS 58 HG2 0.19 0.02 0.05 -0.04 1.46 1.68 3kf3B1 LYS 58 HG3 0.15 0.12 0.04 -0.04 1.46 1.73 3kf3B1 LYS 58 HD2 0.13 -0.06 0.06 -0.04 1.69 1.78 3kf3B1 LYS 58 HD3 0.07 -0.02 0.03 -0.04 1.68 1.71 3kf3B1 LYS 58 HE2 0.10 -0.00 0.01 -0.04 2.99 3.05 3kf3B1 LYS 58 HE3 0.17 0.15 0.08 -0.04 2.99 3.35 3kf3B1 THR 59 H -0.09 0.05 -0.14 -0.55 8.28 7.55 3kf3B1 THR 59 HA -0.05 0.19 0.60 -0.75 4.39 4.38 3kf3B1 THR 59 HB -0.03 0.08 -0.05 -0.04 4.32 4.28 3kf3B1 THR 59 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3kf3B1 ALA 60 H -0.10 -0.01 -0.15 -0.55 8.40 7.60 3kf3B1 ALA 60 HA -0.05 0.15 0.57 -0.75 4.34 4.25 3kf3B1 ALA 60 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 3kf3B1 LYS 61 H -0.29 0.08 -0.57 -0.55 8.42 7.09 3kf3B1 LYS 61 HA -0.45 0.03 0.27 -0.75 4.32 3.41 3kf3B1 LYS 61 HB2 -0.07 0.12 -0.15 -0.04 1.87 1.73 3kf3B1 LYS 61 HB3 -0.02 -0.04 0.24 -0.04 1.79 1.93 3kf3B1 LYS 61 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 3kf3B1 LYS 61 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 3kf3B1 LYS 61 HD2 -0.03 0.03 0.01 -0.04 1.69 1.67 3kf3B1 LYS 61 HD3 -0.07 0.05 -0.38 -0.04 1.68 1.24 3kf3B1 LYS 61 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3kf3B1 LYS 61 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 3kf3B1 LEU 62 H -0.68 0.31 0.06 -0.55 8.37 7.52 3kf3B1 LEU 62 HA -0.18 0.23 0.92 -0.75 4.35 4.56 3kf3B1 LEU 62 HB2 -0.14 -0.03 -0.35 -0.04 1.64 1.08 3kf3B1 LEU 62 HB3 -0.20 -0.06 -0.08 -0.04 1.64 1.25 3kf3B1 LEU 62 HG -0.21 0.01 -0.09 -0.04 1.64 1.31 3kf3B1 LEU 62 HD13 -0.06 0.04 -0.15 -0.04 0.93 0.71 3kf3B1 LEU 62 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.73 3kf3B1 TRP 63 H 0.05 0.72 0.37 -0.55 7.97 8.56 3kf3B1 TRP 63 HA 0.10 0.16 0.93 -0.75 4.62 5.06 3kf3B1 TRP 63 HB2 -0.21 -0.11 0.16 -0.04 3.23 3.04 3kf3B1 TRP 63 HB3 0.02 0.05 -0.03 -0.04 3.23 3.23 3kf3B1 TRP 63 HD1 -0.17 -0.02 -0.29 -0.04 7.22 6.71 3kf3B1 TRP 63 HE1 -0.14 0.08 -0.23 -0.04 10.20 9.87 3kf3B1 TRP 63 HE3 -0.37 0.06 -0.14 -0.04 7.59 7.09 3kf3B1 TRP 63 HZ2 -0.43 0.02 -0.11 -0.04 7.44 6.88 3kf3B1 TRP 63 HZ3 -0.26 -0.01 -0.18 -0.04 7.13 6.64 3kf3B1 TRP 63 HH2 -0.37 0.02 -0.11 -0.04 7.19 6.70 3kf3B1 HIS 64 H 0.28 0.77 0.42 -0.55 8.41 9.34 3kf3B1 HIS 64 HA 0.15 0.23 1.14 -0.75 4.63 5.40 3kf3B1 HIS 64 HB2 -0.37 -0.03 0.19 -0.04 3.26 3.02 3kf3B1 HIS 64 HB3 0.14 0.05 -0.04 -0.04 3.20 3.31 3kf3B1 HIS 64 HD2 -0.79 0.03 -0.16 -0.04 6.97 6.00 3kf3B1 HIS 64 HE1 -0.11 0.03 -0.07 -0.04 7.75 7.56 3kf3B1 LEU 65 H 0.12 0.81 0.30 -0.55 8.37 9.06 3kf3B1 LEU 65 HA 0.05 0.13 0.83 -0.75 4.35 4.61 3kf3B1 LEU 65 HB2 -0.25 -0.03 -0.08 -0.04 1.64 1.23 3kf3B1 LEU 65 HB3 -0.54 -0.03 0.02 -0.04 1.64 1.06 3kf3B1 LEU 65 HG -0.39 -0.01 -0.40 -0.04 1.64 0.79 3kf3B1 LEU 65 HD13 -0.24 0.03 -0.02 -0.04 0.93 0.65 3kf3B1 LEU 65 HD23 -1.35 -0.02 -0.18 -0.04 0.89 -0.70 3kf3B1 TYR 66 H 0.14 0.48 0.12 -0.55 8.29 8.48 3kf3B1 TYR 66 HA -0.10 0.32 0.85 -0.75 4.56 4.87 3kf3B1 TYR 66 HB2 -0.65 -0.07 -0.28 -0.04 3.06 2.01 3kf3B1 TYR 66 HB3 -0.38 -0.01 0.06 -0.04 2.98 2.61 3kf3B1 TYR 66 HD2 0.07 0.10 -0.17 -0.04 7.15 7.11 3kf3B1 TYR 66 HE2 0.11 0.07 -0.08 -0.04 6.85 6.90 3kf3B1 PHE 67 H -0.49 0.34 0.16 -0.55 8.34 7.80 3kf3B1 PHE 67 HA -0.34 0.15 0.70 -0.75 4.62 4.38 3kf3B1 PHE 67 HB2 -0.19 0.15 -0.17 -0.04 3.15 2.90 3kf3B1 PHE 67 HB3 -0.22 0.07 -0.24 -0.04 3.06 2.62 3kf3B1 PHE 67 HD2 -0.19 0.13 -0.57 -0.04 7.28 6.60 3kf3B1 PHE 67 HE2 -0.51 0.03 -0.31 -0.04 7.38 6.54 3kf3B1 PHE 67 HZ -0.23 0.01 -0.16 -0.04 7.32 6.90 3kf3B1 GLN 68 H -0.09 0.62 0.09 -0.55 8.47 8.54 3kf3B1 GLN 68 HA 0.08 0.19 0.61 -0.75 4.36 4.49 3kf3B1 GLN 68 HB2 -0.04 -0.21 0.04 -0.04 2.15 1.90 3kf3B1 GLN 68 HB3 0.16 -0.00 -0.01 -0.04 2.02 2.12 3kf3B1 GLN 68 HG2 -0.08 0.16 0.03 -0.04 2.40 2.47 3kf3B1 GLN 68 HG3 0.02 -0.16 0.06 -0.04 2.39 2.27 3kf3B1 GLN 68 HE21 0.41 0.47 -0.10 -0.04 6.97 7.70 3kf3B1 GLN 68 HE22 -0.03 -0.06 -0.26 -0.04 7.69 7.30 3kf3B1 TYR 69 H 0.22 0.42 0.40 -0.55 8.29 8.77 3kf3B1 TYR 69 HA 0.21 0.39 1.07 -0.75 4.56 5.48 3kf3B1 TYR 69 HB2 -0.14 0.00 -0.22 -0.04 3.06 2.67 3kf3B1 TYR 69 HB3 0.02 -0.05 0.03 -0.04 2.98 2.95 3kf3B1 TYR 69 HD2 0.14 0.12 -0.06 -0.04 7.15 7.31 3kf3B1 TYR 69 HE2 0.09 0.08 -0.06 -0.04 6.85 6.93 3kf3B1 ASN 70 H 0.26 0.59 0.26 -0.55 8.53 9.08 3kf3B1 ASN 70 HA -0.11 0.28 0.98 -0.75 4.76 5.16 3kf3B1 ASN 70 HB2 -0.17 0.03 0.16 -0.04 2.88 2.87 3kf3B1 ASN 70 HB3 0.11 0.04 0.22 -0.04 2.79 3.12 3kf3B1 ASN 70 HD21 -0.09 -0.06 -0.19 -0.04 7.03 6.65 3kf3B1 ASN 70 HD22 -0.16 0.43 -0.05 -0.04 7.74 7.92 3kf3B1 PRO 71 HA -0.29 0.19 0.47 -0.51 4.44 4.30 3kf3B1 PRO 71 HB2 -0.12 0.02 0.01 -0.04 2.28 2.15 3kf3B1 PRO 71 HB3 -0.32 0.02 0.08 -0.04 2.02 1.76 3kf3B1 PRO 71 HG2 -0.17 0.03 0.04 -0.04 2.03 1.89 3kf3B1 PRO 71 HG3 -0.47 0.01 0.05 -0.04 2.03 1.57 3kf3B1 PRO 71 HD2 -0.05 0.22 0.27 -0.04 3.68 4.08 3kf3B1 PRO 71 HD3 -0.57 0.16 -0.01 -0.04 3.65 3.18 3kf3B1 ASN 72 H -0.08 0.08 -0.36 -0.55 8.53 7.62 3kf3B1 ASN 72 HA -0.01 0.18 0.51 -0.75 4.76 4.70 3kf3B1 ASN 72 HB2 -0.02 0.04 0.03 -0.04 2.88 2.89 3kf3B1 ASN 72 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 3kf3B1 ASN 72 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 3kf3B1 ASN 72 HD22 0.04 0.09 0.04 -0.04 7.74 7.86 3kf3B1 ALA 73 H 0.02 0.32 -0.09 -0.55 8.40 8.10 3kf3B1 ALA 73 HA 0.03 0.12 0.49 -0.75 4.34 4.23 3kf3B1 ALA 73 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 3kf3B1 THR 74 H 0.06 0.17 0.03 -0.55 8.28 7.99 3kf3B1 THR 74 HA 0.26 0.16 0.52 -0.75 4.39 4.57 3kf3B1 THR 74 HB 0.08 0.02 -0.12 -0.04 4.32 4.26 3kf3B1 THR 74 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 3kf3B1 ALA 75 H 0.05 0.33 -0.65 -0.55 8.40 7.57 3kf3B1 ALA 75 HA -0.64 0.06 0.44 -0.75 4.34 3.45 3kf3B1 ALA 75 HB3 -0.14 0.03 -0.07 -0.04 1.41 1.19 3kf3B1 TRP 76 H -0.93 0.07 0.03 -0.55 7.97 6.59 3kf3B1 TRP 76 HA -0.69 0.05 0.34 -0.75 4.62 3.57 3kf3B1 TRP 76 HB2 -0.40 -0.02 0.03 -0.04 3.23 2.80 3kf3B1 TRP 76 HB3 -0.24 0.00 -0.00 -0.04 3.23 2.94 3kf3B1 TRP 76 HD1 0.57 -0.01 -0.11 -0.04 7.22 7.63 3kf3B1 TRP 76 HE1 -0.07 -0.04 -0.09 -0.04 10.20 9.96 3kf3B1 TRP 76 HE3 -0.09 0.02 -0.42 -0.04 7.59 7.05 3kf3B1 TRP 76 HZ2 -0.22 -0.04 -0.12 -0.04 7.44 7.03 3kf3B1 TRP 76 HZ3 0.01 -0.00 -0.15 -0.04 7.13 6.94 3kf3B1 TRP 76 HH2 0.24 0.00 -0.14 -0.04 7.19 7.26 3kf3B1 GLY 77 H -0.96 0.24 0.11 -0.55 8.43 7.28 3kf3B1 GLY 77 HA2 -0.19 0.01 0.34 -0.51 4.01 3.66 3kf3B1 GLY 77 HA3 -0.22 0.10 0.22 -0.51 4.01 3.60 3kf3B1 GLN 78 H -0.20 0.11 0.01 -0.55 8.47 7.85 3kf3B1 GLN 78 HA -0.34 0.14 0.57 -0.75 4.36 3.99 3kf3B1 GLN 78 HB2 -0.05 -0.08 0.03 -0.04 2.15 2.01 3kf3B1 GLN 78 HB3 -0.07 0.18 -0.01 -0.04 2.02 2.07 3kf3B1 GLN 78 HG2 -0.07 0.00 -0.20 -0.04 2.40 2.09 3kf3B1 GLN 78 HG3 -0.22 -0.08 -0.24 -0.04 2.39 1.81 3kf3B1 GLN 78 HE21 0.12 -0.01 -0.08 -0.04 6.97 6.96 3kf3B1 GLN 78 HE22 0.14 -0.03 -0.10 -0.04 7.69 7.67 3kf3B1 PRO 79 HA -0.24 0.20 0.47 -0.51 4.44 4.35 3kf3B1 PRO 79 HB2 -0.20 0.01 0.08 -0.04 2.28 2.12 3kf3B1 PRO 79 HB3 -0.11 -0.03 0.07 -0.04 2.02 1.91 3kf3B1 PRO 79 HG2 0.10 -0.02 0.17 -0.04 2.03 2.25 3kf3B1 PRO 79 HG3 0.03 -0.04 0.12 -0.04 2.03 2.10 3kf3B1 PRO 79 HD2 -0.05 0.04 0.40 -0.04 3.68 4.03 3kf3B1 PRO 79 HD3 -0.04 0.11 0.02 -0.04 3.65 3.69 3kf3B1 LEU 80 H -0.28 0.27 0.48 -0.55 8.37 8.29 3kf3B1 LEU 80 HA -0.21 0.36 1.18 -0.75 4.35 4.94 3kf3B1 LEU 80 HB2 -0.40 0.08 0.02 -0.04 1.64 1.29 3kf3B1 LEU 80 HB3 0.02 -0.22 0.14 -0.04 1.64 1.54 3kf3B1 LEU 80 HG 0.06 0.12 -0.08 -0.04 1.64 1.70 3kf3B1 LEU 80 HD13 -0.28 0.05 -0.15 -0.04 0.93 0.51 3kf3B1 LEU 80 HD23 0.07 -0.05 -0.15 -0.04 0.89 0.72 3kf3B1 TYR 81 H 0.16 0.67 0.48 -0.55 8.29 9.06 3kf3B1 TYR 81 HA 0.04 0.10 1.04 -0.75 4.56 4.99 3kf3B1 TYR 81 HB2 0.13 -0.00 0.04 -0.04 3.06 3.18 3kf3B1 TYR 81 HB3 0.09 0.11 0.10 -0.04 2.98 3.24 3kf3B1 TYR 81 HD2 -0.07 0.11 0.08 -0.04 7.15 7.24 3kf3B1 TYR 81 HE2 -0.06 0.03 0.01 -0.04 6.85 6.78 3kf3B1 TRP 82 H 0.27 0.40 0.29 -0.55 7.97 8.40 3kf3B1 TRP 82 HA -0.08 0.24 0.87 -0.75 4.62 4.90 3kf3B1 TRP 82 HB2 -0.18 -0.13 0.23 -0.04 3.23 3.11 3kf3B1 TRP 82 HB3 -0.08 0.08 0.03 -0.04 3.23 3.22 3kf3B1 TRP 82 HD1 -0.08 0.12 -0.27 -0.04 7.22 6.95 3kf3B1 TRP 82 HE1 -0.03 0.49 -0.25 -0.04 10.20 10.37 3kf3B1 TRP 82 HE3 -0.68 0.04 -0.17 -0.04 7.59 6.75 3kf3B1 TRP 82 HZ2 -0.04 -0.02 -0.24 -0.04 7.44 7.10 3kf3B1 TRP 82 HZ3 -0.70 0.01 -0.22 -0.04 7.13 6.18 3kf3B1 TRP 82 HH2 -0.17 0.07 -0.30 -0.04 7.19 6.74 3kf3B1 GLY 83 H -0.45 0.74 0.21 -0.55 8.43 8.38 3kf3B1 GLY 83 HA2 -0.27 0.05 0.66 -0.51 4.01 3.93 3kf3B1 GLY 83 HA3 -1.56 0.08 0.26 -0.51 4.01 2.27 3kf3B1 HIS 84 H -0.20 0.25 0.05 -0.55 8.41 7.97 3kf3B1 HIS 84 HA -0.34 0.28 0.93 -0.75 4.63 4.74 3kf3B1 HIS 84 HB2 0.03 -0.02 -0.36 -0.04 3.26 2.87 3kf3B1 HIS 84 HB3 0.03 0.11 -0.07 -0.04 3.20 3.24 3kf3B1 HIS 84 HD2 -0.89 0.13 -0.06 -0.04 6.97 6.10 3kf3B1 HIS 84 HE1 -1.06 -0.11 -0.31 -0.04 7.75 6.23 3kf3B1 ALA 85 H -0.18 0.88 0.37 -0.55 8.40 8.92 3kf3B1 ALA 85 HA -0.31 0.23 0.82 -0.75 4.34 4.33 3kf3B1 ALA 85 HB3 -0.55 -0.02 -0.15 -0.04 1.41 0.64 3kf3B1 THR 86 H -0.06 0.56 0.33 -0.55 8.28 8.56 3kf3B1 THR 86 HA 0.06 0.35 1.14 -0.75 4.39 5.19 3kf3B1 THR 86 HB -0.14 -0.02 0.05 -0.04 4.32 4.16 3kf3B1 THR 86 HG23 -0.53 -0.00 -0.16 -0.04 1.22 0.49 3kf3B1 SER 87 H -0.08 0.60 0.36 -0.55 8.46 8.80 3kf3B1 SER 87 HA -0.28 0.25 0.87 -0.75 4.49 4.57 3kf3B1 SER 87 HB2 -1.99 0.15 -0.26 -0.04 3.95 1.81 3kf3B1 SER 87 HB3 -1.30 0.01 -0.01 -0.04 3.93 2.59 3kf3B1 ASN 88 H -0.12 0.23 0.23 -0.55 8.53 8.32 3kf3B1 ASN 88 HA 0.08 0.30 1.07 -0.75 4.76 5.45 3kf3B1 ASN 88 HB2 0.01 0.11 0.24 -0.04 2.88 3.20 3kf3B1 ASN 88 HB3 -0.03 0.02 0.13 -0.04 2.79 2.87 3kf3B1 ASN 88 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.92 3kf3B1 ASN 88 HD22 -0.03 0.05 0.04 -0.04 7.74 7.76 3kf3B1 ASP 89 H -0.18 -0.14 -0.04 -0.55 8.40 7.49 3kf3B1 ASP 89 HA -0.01 0.28 0.83 -0.75 4.63 4.98 3kf3B1 ASP 89 HB2 -0.07 0.00 0.10 -0.04 2.71 2.71 3kf3B1 ASP 89 HB3 -0.01 0.11 -0.20 -0.04 2.70 2.56 3kf3B1 LEU 90 H -0.53 -0.04 -0.02 -0.55 8.37 7.22 3kf3B1 LEU 90 HA -0.78 0.04 0.20 -0.75 4.35 3.05 3kf3B1 LEU 90 HB2 -0.51 0.23 -0.11 -0.04 1.64 1.21 3kf3B1 LEU 90 HB3 -0.34 -0.00 0.16 -0.04 1.64 1.41 3kf3B1 LEU 90 HG -1.77 -0.07 -0.26 -0.04 1.64 -0.50 3kf3B1 LEU 90 HD13 -1.55 0.01 -0.14 -0.04 0.93 -0.79 3kf3B1 LEU 90 HD23 -0.68 0.00 -0.08 -0.04 0.89 0.09 3kf3B1 VAL 91 H -0.45 -0.19 -0.40 -0.55 8.24 6.65 3kf3B1 VAL 91 HA -0.12 0.36 0.83 -0.75 4.13 4.45 3kf3B1 VAL 91 HB -0.34 -0.01 0.02 -0.04 2.12 1.75 3kf3B1 VAL 91 HG13 -0.18 0.04 -0.08 -0.04 0.97 0.71 3kf3B1 VAL 91 HG23 -0.43 -0.01 -0.14 -0.04 0.95 0.33 3kf3B1 HIS 92 H -0.39 -0.13 0.04 -0.55 8.41 7.39 3kf3B1 HIS 92 HA -0.10 0.28 0.86 -0.75 4.63 4.91 3kf3B1 HIS 92 HB2 -0.20 -0.16 0.17 -0.04 3.26 3.04 3kf3B1 HIS 92 HB3 -0.11 0.11 0.01 -0.04 3.20 3.16 3kf3B1 HIS 92 HD2 -0.06 0.10 0.00 -0.04 6.97 6.96 3kf3B1 HIS 92 HE1 -0.09 0.04 -0.19 -0.04 7.75 7.48 3kf3B1 TRP 93 H 0.20 0.29 0.08 -0.55 7.97 7.99 3kf3B1 TRP 93 HA -0.03 0.26 0.83 -0.75 4.62 4.93 3kf3B1 TRP 93 HB2 0.18 0.05 -0.06 -0.04 3.23 3.36 3kf3B1 TRP 93 HB3 -0.01 -0.00 -0.20 -0.04 3.23 2.98 3kf3B1 TRP 93 HD1 0.02 0.18 -0.40 -0.04 7.22 6.97 3kf3B1 TRP 93 HE1 -0.06 0.19 -0.33 -0.04 10.20 9.97 3kf3B1 TRP 93 HE3 -0.21 0.02 -0.52 -0.04 7.59 6.84 3kf3B1 TRP 93 HZ2 -0.06 0.09 -0.14 -0.04 7.44 7.29 3kf3B1 TRP 93 HZ3 -0.03 0.08 -0.36 -0.04 7.13 6.77 3kf3B1 TRP 93 HH2 0.12 0.01 -0.24 -0.04 7.19 7.03 3kf3B1 ASP 94 H 0.09 0.76 0.34 -0.55 8.40 9.04 3kf3B1 ASP 94 HA -0.01 0.15 0.92 -0.75 4.63 4.93 3kf3B1 ASP 94 HB2 -0.06 -0.04 0.19 -0.04 2.71 2.76 3kf3B1 ASP 94 HB3 -0.11 0.04 0.01 -0.04 2.70 2.60 3kf3B1 GLU 95 H -0.04 0.17 0.11 -0.55 8.60 8.30 3kf3B1 GLU 95 HA -0.15 0.10 0.70 -0.75 4.29 4.18 3kf3B1 GLU 95 HB2 0.17 0.00 0.07 -0.04 2.09 2.30 3kf3B1 GLU 95 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 3kf3B1 GLU 95 HG2 0.05 0.20 -0.08 -0.04 2.34 2.46 3kf3B1 GLU 95 HG3 0.19 0.02 0.02 -0.04 2.34 2.53 3kf3B1 HIS 96 H -0.11 0.82 0.43 -0.55 8.41 9.01 3kf3B1 HIS 96 HA 0.06 0.10 0.82 -0.75 4.63 4.85 3kf3B1 HIS 96 HB2 -0.02 0.12 -0.01 -0.04 3.26 3.32 3kf3B1 HIS 96 HB3 0.20 -0.11 0.13 -0.04 3.20 3.38 3kf3B1 HIS 96 HD2 -0.83 -0.04 -0.30 -0.04 6.97 5.76 3kf3B1 HIS 96 HE1 0.08 -0.05 -0.10 -0.04 7.75 7.64 3kf3B1 GLU 97 H 0.24 0.05 0.13 -0.55 8.60 8.46 3kf3B1 GLU 97 HA 0.11 0.04 0.61 -0.75 4.29 4.28 3kf3B1 GLU 97 HB2 0.15 0.04 0.07 -0.04 2.09 2.31 3kf3B1 GLU 97 HB3 0.09 0.02 0.10 -0.04 1.99 2.16 3kf3B1 GLU 97 HG2 0.11 -0.04 0.08 -0.04 2.34 2.44 3kf3B1 GLU 97 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 3kf3B1 ILE 98 H 0.08 0.03 0.14 -0.55 8.25 7.95 3kf3B1 ILE 98 HA 0.09 0.02 0.48 -0.75 4.18 4.02 3kf3B1 ILE 98 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 3kf3B1 ILE 98 HG12 0.19 0.03 -0.03 -0.04 1.49 1.64 3kf3B1 ILE 98 HG13 0.13 -0.03 0.09 -0.04 1.21 1.36 3kf3B1 ILE 98 HG23 0.11 0.02 -0.23 -0.04 0.93 0.79 3kf3B1 ILE 98 HD13 -0.45 -0.00 0.00 -0.04 0.88 0.39 3kf3B1 ALA 99 H 0.18 0.53 0.28 -0.55 8.40 8.84 3kf3B1 ALA 99 HA 0.24 0.30 0.77 -0.75 4.34 4.89 3kf3B1 ALA 99 HB3 0.34 -0.02 -0.08 -0.04 1.41 1.61 3kf3B1 ILE 100 H 0.10 0.34 0.22 -0.55 8.25 8.36 3kf3B1 ILE 100 HA -0.12 0.16 0.75 -0.75 4.18 4.21 3kf3B1 ILE 100 HB -0.70 -0.06 -0.01 -0.04 1.89 1.09 3kf3B1 ILE 100 HG12 -0.66 0.08 -0.30 -0.04 1.49 0.57 3kf3B1 ILE 100 HG13 -0.50 -0.09 -0.61 -0.04 1.21 -0.03 3kf3B1 ILE 100 HG23 -0.69 0.02 -0.08 -0.04 0.93 0.14 3kf3B1 ILE 100 HD13 -1.81 -0.01 -0.20 -0.04 0.88 -1.18 3kf3B1 GLY 101 H -0.10 0.24 0.14 -0.55 8.43 8.17 3kf3B1 GLY 101 HA2 -0.01 0.18 0.83 -0.51 4.01 4.50 3kf3B1 GLY 101 HA3 0.18 0.06 0.24 -0.51 4.01 3.98 3kf3B1 PRO 102 HA -0.15 0.07 0.47 -0.51 4.44 4.32 3kf3B1 PRO 102 HB2 -0.13 -0.03 -0.07 -0.04 2.28 2.00 3kf3B1 PRO 102 HB3 -0.16 -0.08 -0.21 -0.04 2.02 1.53 3kf3B1 PRO 102 HG2 -0.26 0.06 -0.10 -0.04 2.03 1.69 3kf3B1 PRO 102 HG3 -0.38 0.05 0.06 -0.04 2.03 1.72 3kf3B1 PRO 102 HD2 -0.53 0.09 0.08 -0.04 3.68 3.27 3kf3B1 PRO 102 HD3 -0.66 0.33 0.11 -0.04 3.65 3.39 3kf3B1 GLU 103 H -0.14 0.09 0.12 -0.55 8.60 8.13 3kf3B1 GLU 103 HA -0.23 0.15 0.49 -0.75 4.29 3.96 3kf3B1 GLU 103 HB2 -0.25 -0.04 0.10 -0.04 2.09 1.85 3kf3B1 GLU 103 HB3 -0.62 0.01 0.02 -0.04 1.99 1.37 3kf3B1 GLU 103 HG2 -0.15 0.05 0.01 -0.04 2.34 2.20 3kf3B1 GLU 103 HG3 -0.11 -0.02 0.03 -0.04 2.34 2.20 3kf3B1 HIS 104 H -0.09 0.08 -0.03 -0.55 8.41 7.83 3kf3B1 HIS 104 HA -0.03 0.26 0.81 -0.75 4.63 4.91 3kf3B1 HIS 104 HB2 -0.04 -0.04 0.02 -0.04 3.26 3.16 3kf3B1 HIS 104 HB3 -0.03 -0.03 0.13 -0.04 3.20 3.22 3kf3B1 HIS 104 HD2 -0.02 0.02 0.01 -0.04 6.97 6.94 3kf3B1 HIS 104 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.65 3kf3B1 ASP 105 H 0.07 0.20 0.13 -0.55 8.40 8.25 3kf3B1 ASP 105 HA -0.03 0.14 0.44 -0.75 4.63 4.42 3kf3B1 ASP 105 HB2 0.02 -0.04 0.06 -0.04 2.71 2.70 3kf3B1 ASP 105 HB3 -0.00 0.11 0.03 -0.04 2.70 2.79 3kf3B1 ASN 106 H 0.05 -0.04 -0.37 -0.55 8.53 7.61 3kf3B1 ASN 106 HA -0.00 0.11 0.48 -0.75 4.76 4.60 3kf3B1 ASN 106 HB2 0.01 -0.10 0.04 -0.04 2.88 2.79 3kf3B1 ASN 106 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.71 3kf3B1 ASN 106 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 3kf3B1 ASN 106 HD22 -0.08 -0.00 0.02 -0.04 7.74 7.64 3kf3B1 GLU 107 H -0.03 0.36 -0.44 -0.55 8.60 7.95 3kf3B1 GLU 107 HA -0.04 0.26 0.82 -0.75 4.29 4.58 3kf3B1 GLU 107 HB2 -0.04 -0.10 0.09 -0.04 2.09 1.99 3kf3B1 GLU 107 HB3 -0.05 0.13 0.23 -0.04 1.99 2.26 3kf3B1 GLU 107 HG2 0.00 0.10 -0.03 -0.04 2.34 2.37 3kf3B1 GLU 107 HG3 0.05 -0.21 -0.24 -0.04 2.34 1.90 3kf3B1 GLY 108 H -0.10 0.52 0.38 -0.55 8.43 8.69 3kf3B1 GLY 108 HA2 -0.11 0.16 0.91 -0.51 4.01 4.46 3kf3B1 GLY 108 HA3 0.14 0.01 0.33 -0.51 4.01 3.98 3kf3B1 ILE 109 H -0.04 0.73 0.18 -0.55 8.25 8.57 3kf3B1 ILE 109 HA 0.01 0.10 0.88 -0.75 4.18 4.42 3kf3B1 ILE 109 HB -0.09 -0.02 0.07 -0.04 1.89 1.80 3kf3B1 ILE 109 HG12 -0.22 0.04 -0.24 -0.04 1.49 1.03 3kf3B1 ILE 109 HG13 -0.42 -0.05 -0.40 -0.04 1.21 0.30 3kf3B1 ILE 109 HG23 -1.03 0.02 -0.16 -0.04 0.93 -0.29 3kf3B1 ILE 109 HD13 -0.25 0.02 -0.23 -0.04 0.88 0.37 3kf3B1 PHE 110 H 0.36 0.50 0.19 -0.55 8.34 8.84 3kf3B1 PHE 110 HA 0.24 0.05 0.43 -0.75 4.62 4.60 3kf3B1 PHE 110 HB2 0.13 0.13 0.11 -0.04 3.15 3.47 3kf3B1 PHE 110 HB3 0.15 -0.21 0.21 -0.04 3.06 3.18 3kf3B1 PHE 110 HD2 0.14 -0.06 -0.24 -0.04 7.28 7.07 3kf3B1 PHE 110 HE2 0.19 0.01 -0.08 -0.04 7.38 7.47 3kf3B1 PHE 110 HZ 0.47 0.02 -0.08 -0.04 7.32 7.69 3kf3B1 SER 111 H 0.27 0.01 0.18 -0.55 8.46 8.37 3kf3B1 SER 111 HA 0.19 0.15 0.19 -0.75 4.49 4.26 3kf3B1 SER 111 HB2 0.11 -0.12 0.17 -0.04 3.95 4.06 3kf3B1 SER 111 HB3 0.03 0.13 0.13 -0.04 3.93 4.19 3kf3B1 GLY 112 H 0.06 0.29 0.30 -0.55 8.43 8.54 3kf3B1 GLY 112 HA2 0.16 0.15 0.58 -0.51 4.01 4.39 3kf3B1 GLY 112 HA3 0.49 0.15 0.70 -0.51 4.01 4.84 3kf3B1 SER 113 H 0.22 0.67 0.53 -0.55 8.46 9.34 3kf3B1 SER 113 HA 0.07 -0.07 1.10 -0.75 4.49 4.83 3kf3B1 SER 113 HB2 0.11 0.07 0.29 -0.04 3.95 4.37 3kf3B1 SER 113 HB3 0.06 0.09 0.12 -0.04 3.93 4.17 3kf3B1 ILE 114 H 0.12 0.30 0.25 -0.55 8.25 8.37 3kf3B1 ILE 114 HA 0.02 0.29 1.02 -0.75 4.18 4.76 3kf3B1 ILE 114 HB 0.11 0.09 -0.10 -0.04 1.89 1.94 3kf3B1 ILE 114 HG12 -0.04 -0.00 -0.20 -0.04 1.49 1.20 3kf3B1 ILE 114 HG13 0.11 -0.06 -0.28 -0.04 1.21 0.93 3kf3B1 ILE 114 HG23 -0.56 -0.02 -0.27 -0.04 0.93 0.03 3kf3B1 ILE 114 HD13 -0.19 0.05 -0.13 -0.04 0.88 0.57 3kf3B1 VAL 115 H -0.05 0.57 0.34 -0.55 8.24 8.55 3kf3B1 VAL 115 HA 0.15 0.17 0.72 -0.75 4.13 4.42 3kf3B1 VAL 115 HB 0.33 -0.06 0.01 -0.04 2.12 2.37 3kf3B1 VAL 115 HG13 0.29 -0.03 -0.22 -0.04 0.97 0.97 3kf3B1 VAL 115 HG23 -0.48 -0.00 -0.13 -0.04 0.95 0.29 3kf3B1 VAL 116 H 0.16 0.17 0.12 -0.55 8.24 8.14 3kf3B1 VAL 116 HA -0.19 0.31 0.77 -0.75 4.13 4.27 3kf3B1 VAL 116 HB -0.09 -0.04 0.15 -0.04 2.12 2.10 3kf3B1 VAL 116 HG13 -0.58 -0.06 -0.15 -0.04 0.97 0.13 3kf3B1 VAL 116 HG23 -0.12 0.02 -0.23 -0.04 0.95 0.59 3kf3B1 ASP 117 H -0.14 0.81 0.17 -0.55 8.40 8.68 3kf3B1 ASP 117 HA 0.40 0.05 0.54 -0.75 4.63 4.86 3kf3B1 ASP 117 HB2 0.12 0.07 0.00 -0.04 2.71 2.85 3kf3B1 ASP 117 HB3 0.17 0.12 0.19 -0.04 2.70 3.15 3kf3B1 HIS 118 H 0.02 0.34 0.12 -0.55 8.41 8.35 3kf3B1 HIS 118 HA -0.09 0.26 0.34 -0.75 4.63 4.38 3kf3B1 HIS 118 HB2 -0.16 -0.05 0.11 -0.04 3.26 3.13 3kf3B1 HIS 118 HB3 -0.09 0.00 0.01 -0.04 3.20 3.08 3kf3B1 HIS 118 HD2 -0.05 -0.11 -0.27 -0.04 6.97 6.50 3kf3B1 HIS 118 HE1 0.06 -0.02 0.08 -0.04 7.75 7.84 3kf3B1 ASN 119 H -0.05 0.03 -0.16 -0.55 8.53 7.80 3kf3B1 ASN 119 HA -0.02 0.25 0.65 -0.75 4.76 4.89 3kf3B1 ASN 119 HB2 -0.17 -0.05 0.03 -0.04 2.88 2.65 3kf3B1 ASN 119 HB3 -0.07 0.07 0.13 -0.04 2.79 2.88 3kf3B1 ASN 119 HD21 -0.09 0.00 -0.02 -0.04 7.03 6.88 3kf3B1 ASN 119 HD22 -0.07 0.04 0.01 -0.04 7.74 7.68 3kf3B1 ASN 120 H 0.04 0.45 -0.44 -0.55 8.53 8.03 3kf3B1 ASN 120 HA 0.19 -0.04 0.33 -0.75 4.76 4.49 3kf3B1 ASN 120 HB2 0.09 0.13 -0.10 -0.04 2.88 2.96 3kf3B1 ASN 120 HB3 0.03 0.18 0.01 -0.04 2.79 2.97 3kf3B1 ASN 120 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 3kf3B1 ASN 120 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 3kf3B1 THR 121 H 0.08 -0.00 -0.29 -0.55 8.28 7.52 3kf3B1 THR 121 HA 0.02 0.16 0.42 -0.75 4.39 4.24 3kf3B1 THR 121 HB 0.20 0.33 0.13 -0.04 4.32 4.94 3kf3B1 THR 121 HG23 -0.11 -0.03 -0.05 -0.04 1.22 0.99 3kf3B1 SER 122 H 0.03 -0.10 -0.33 -0.55 8.46 7.51 3kf3B1 SER 122 HA -0.31 0.33 0.54 -0.75 4.49 4.29 3kf3B1 SER 122 HB2 -0.77 0.05 0.01 -0.04 3.95 3.20 3kf3B1 SER 122 HB3 -0.13 -0.00 0.00 -0.04 3.93 3.76 3kf3B1 GLY 123 H -0.16 0.18 -0.28 -0.55 8.43 7.62 3kf3B1 GLY 123 HA2 -0.16 0.11 0.29 -0.51 4.01 3.74 3kf3B1 GLY 123 HA3 -0.28 0.13 0.43 -0.51 4.01 3.78 3kf3B1 PHE 124 H -0.52 -0.03 -0.28 -0.55 8.34 6.96 3kf3B1 PHE 124 HA -0.66 0.19 0.56 -0.75 4.62 3.96 3kf3B1 PHE 124 HB2 -1.65 -0.05 -0.06 -0.04 3.15 1.35 3kf3B1 PHE 124 HB3 -1.86 -0.00 -0.02 -0.04 3.06 1.14 3kf3B1 PHE 124 HD2 -0.54 0.01 -0.10 -0.04 7.28 6.60 3kf3B1 PHE 124 HE2 -0.10 -0.02 -0.09 -0.04 7.38 7.12 3kf3B1 PHE 124 HZ -0.66 -0.04 -0.09 -0.04 7.32 6.49 3kf3B1 PHE 125 H -0.10 0.05 -0.17 -0.55 8.34 7.57 3kf3B1 PHE 125 HA -0.03 0.15 0.75 -0.75 4.62 4.73 3kf3B1 PHE 125 HB2 -0.03 -0.00 0.04 -0.04 3.15 3.12 3kf3B1 PHE 125 HB3 -0.02 0.12 -0.03 -0.04 3.06 3.09 3kf3B1 PHE 125 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.17 3kf3B1 PHE 125 HE2 0.06 0.09 -0.08 -0.04 7.38 7.41 3kf3B1 PHE 125 HZ 0.08 0.15 -0.45 -0.04 7.32 7.06 3kf3B1 ASN 126 H 0.12 0.10 0.14 -0.55 8.53 8.35 3kf3B1 ASN 126 HA 0.03 0.19 0.61 -0.75 4.76 4.84 3kf3B1 ASN 126 HB2 0.05 0.01 0.10 -0.04 2.88 3.01 3kf3B1 ASN 126 HB3 0.03 -0.18 0.18 -0.04 2.79 2.78 3kf3B1 ASN 126 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 3kf3B1 ASN 126 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 3kf3B1 SER 127 H 0.02 0.17 0.15 -0.55 8.46 8.26 3kf3B1 SER 127 HA 0.02 0.19 0.59 -0.75 4.49 4.53 3kf3B1 SER 127 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 3kf3B1 SER 127 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 3kf3B1 SER 128 H 0.03 -0.06 -0.31 -0.55 8.46 7.58 3kf3B1 SER 128 HA 0.01 0.12 0.44 -0.75 4.49 4.32 3kf3B1 SER 128 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 3kf3B1 SER 128 HB3 0.04 -0.04 0.01 -0.04 3.93 3.89 3kf3B1 ILE 129 H 0.04 0.36 -0.53 -0.55 8.25 7.57 3kf3B1 ILE 129 HA 0.02 0.13 0.83 -0.75 4.18 4.41 3kf3B1 ILE 129 HB 0.07 0.06 0.01 -0.04 1.89 1.99 3kf3B1 ILE 129 HG12 0.12 -0.21 -0.05 -0.04 1.49 1.31 3kf3B1 ILE 129 HG13 0.29 0.00 0.02 -0.04 1.21 1.49 3kf3B1 ILE 129 HG23 -0.05 0.03 -0.18 -0.04 0.93 0.69 3kf3B1 ILE 129 HD13 0.08 0.05 -0.09 -0.04 0.88 0.88 3kf3B1 ASP 130 H -0.02 0.13 0.04 -0.55 8.40 8.01 3kf3B1 ASP 130 HA -0.02 0.16 0.37 -0.75 4.63 4.38 3kf3B1 ASP 130 HB2 -0.02 0.10 0.09 -0.04 2.71 2.84 3kf3B1 ASP 130 HB3 -0.03 -0.09 0.04 -0.04 2.70 2.58 3kf3B1 PRO 131 HA -0.08 0.21 0.47 -0.51 4.44 4.53 3kf3B1 PRO 131 HB2 0.08 -0.08 0.11 -0.04 2.28 2.35 3kf3B1 PRO 131 HB3 0.08 0.06 0.12 -0.04 2.02 2.25 3kf3B1 PRO 131 HG2 0.01 0.02 0.11 -0.04 2.03 2.12 3kf3B1 PRO 131 HG3 0.00 0.14 0.14 -0.04 2.03 2.27 3kf3B1 PRO 131 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 3kf3B1 PRO 131 HD3 -0.01 0.29 0.21 -0.04 3.65 4.09 3kf3B1 ASN 132 H 0.01 0.13 -0.15 -0.55 8.53 7.97 3kf3B1 ASN 132 HA -0.25 0.25 0.94 -0.75 4.76 4.94 3kf3B1 ASN 132 HB2 0.04 -0.11 0.27 -0.04 2.88 3.03 3kf3B1 ASN 132 HB3 0.26 0.07 0.12 -0.04 2.79 3.20 3kf3B1 ASN 132 HD21 0.04 0.07 -0.01 -0.04 7.03 7.09 3kf3B1 ASN 132 HD22 0.14 0.04 0.01 -0.04 7.74 7.89 3kf3B1 GLN 133 H -0.14 0.64 -0.53 -0.55 8.47 7.89 3kf3B1 GLN 133 HA -0.07 0.17 0.73 -0.75 4.36 4.44 3kf3B1 GLN 133 HB2 -0.06 0.07 0.03 -0.04 2.15 2.14 3kf3B1 GLN 133 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.03 3kf3B1 GLN 133 HG2 0.02 0.06 -0.04 -0.04 2.40 2.39 3kf3B1 GLN 133 HG3 -0.03 -0.14 -0.31 -0.04 2.39 1.88 3kf3B1 GLN 133 HE21 0.02 0.09 -0.06 -0.04 6.97 6.98 3kf3B1 GLN 133 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 3kf3B1 ARG 134 H -0.37 0.27 -0.24 -0.55 8.46 7.57 3kf3B1 ARG 134 HA -1.17 0.14 0.59 -0.75 4.34 3.14 3kf3B1 ARG 134 HB2 -0.56 -0.01 -0.03 -0.04 1.90 1.26 3kf3B1 ARG 134 HB3 -1.56 -0.08 0.09 -0.04 1.80 0.20 3kf3B1 ARG 134 HG2 -0.70 -0.06 -0.15 -0.04 1.67 0.71 3kf3B1 ARG 134 HG3 -0.37 0.15 -0.18 -0.04 1.67 1.23 3kf3B1 ARG 134 HD2 -0.18 0.06 0.10 -0.04 3.22 3.15 3kf3B1 ARG 134 HD3 -0.18 -0.12 0.02 -0.04 3.22 2.91 3kf3B1 ILE 135 H -0.23 0.45 0.15 -0.55 8.25 8.07 3kf3B1 ILE 135 HA -0.24 0.17 0.32 -0.75 4.18 3.67 3kf3B1 ILE 135 HB -0.15 -0.06 0.13 -0.04 1.89 1.77 3kf3B1 ILE 135 HG12 -0.77 0.07 -0.23 -0.04 1.49 0.52 3kf3B1 ILE 135 HG13 -0.27 -0.14 -0.45 -0.04 1.21 0.31 3kf3B1 ILE 135 HG23 -0.17 0.00 -0.25 -0.04 0.93 0.47 3kf3B1 ILE 135 HD13 0.02 0.03 -0.24 -0.04 0.88 0.65 3kf3B1 VAL 136 H -0.05 0.69 0.40 -0.55 8.24 8.72 3kf3B1 VAL 136 HA 0.21 0.23 1.13 -0.75 4.13 4.94 3kf3B1 VAL 136 HB -0.04 -0.07 0.13 -0.04 2.12 2.11 3kf3B1 VAL 136 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 3kf3B1 VAL 136 HG23 0.35 -0.00 -0.16 -0.04 0.95 1.09 3kf3B1 ALA 137 H 0.12 0.63 0.32 -0.55 8.40 8.93 3kf3B1 ALA 137 HA -0.03 0.23 1.07 -0.75 4.34 4.85 3kf3B1 ALA 137 HB3 -0.60 -0.01 -0.02 -0.04 1.41 0.74 3kf3B1 ILE 138 H 0.05 0.79 0.37 -0.55 8.25 8.90 3kf3B1 ILE 138 HA -0.16 0.26 1.01 -0.75 4.18 4.54 3kf3B1 ILE 138 HB -0.03 -0.05 0.10 -0.04 1.89 1.86 3kf3B1 ILE 138 HG12 -0.00 -0.03 -0.14 -0.04 1.49 1.29 3kf3B1 ILE 138 HG13 -0.04 0.09 -0.30 -0.04 1.21 0.91 3kf3B1 ILE 138 HG23 -0.24 -0.00 -0.14 -0.04 0.93 0.51 3kf3B1 ILE 138 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.59 3kf3B1 TYR 139 H -0.54 0.69 0.34 -0.55 8.29 8.22 3kf3B1 TYR 139 HA 0.04 0.22 1.01 -0.75 4.56 5.08 3kf3B1 TYR 139 HB2 -0.09 0.24 -0.11 -0.04 3.06 3.06 3kf3B1 TYR 139 HB3 -0.45 -0.03 -0.32 -0.04 2.98 2.13 3kf3B1 TYR 139 HD2 -0.38 0.04 -0.51 -0.04 7.15 6.26 3kf3B1 TYR 139 HE2 -0.28 -0.03 -0.32 -0.04 6.85 6.18 3kf3B1 THR 140 H 0.21 0.51 0.13 -0.55 8.28 8.58 3kf3B1 THR 140 HA -0.13 0.35 1.07 -0.75 4.39 4.93 3kf3B1 THR 140 HB 0.23 -0.11 0.18 -0.04 4.32 4.57 3kf3B1 THR 140 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 3kf3B1 ASN 141 H -0.11 0.57 0.34 -0.55 8.53 8.79 3kf3B1 ASN 141 HA 0.03 0.19 1.02 -0.75 4.76 5.25 3kf3B1 ASN 141 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 3kf3B1 ASN 141 HB3 -0.07 -0.06 0.14 -0.04 2.79 2.77 3kf3B1 ASN 141 HD21 -0.02 -0.03 -0.08 -0.04 7.03 6.86 3kf3B1 ASN 141 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.57 3kf3B1 ASN 142 H -0.25 0.69 0.38 -0.55 8.53 8.80 3kf3B1 ASN 142 HA -0.30 0.25 1.10 -0.75 4.76 5.06 3kf3B1 ASN 142 HB2 -1.88 -0.07 0.06 -0.04 2.88 0.95 3kf3B1 ASN 142 HB3 -0.86 -0.07 0.19 -0.04 2.79 2.00 3kf3B1 ASN 142 HD21 0.01 -0.01 -0.13 -0.04 7.03 6.86 3kf3B1 ASN 142 HD22 -0.11 -0.05 -0.16 -0.04 7.74 7.38 3kf3B1 ILE 143 H -0.12 0.78 0.42 -0.55 8.25 8.78 3kf3B1 ILE 143 HA -0.05 0.11 0.74 -0.75 4.18 4.23 3kf3B1 ILE 143 HB -0.05 0.04 0.00 -0.04 1.89 1.84 3kf3B1 ILE 143 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.39 3kf3B1 ILE 143 HG13 -0.05 -0.04 -0.50 -0.04 1.21 0.58 3kf3B1 ILE 143 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.84 3kf3B1 ILE 143 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 3kf3B1 PRO 144 HA -0.01 -0.00 0.60 -0.51 4.44 4.51 3kf3B1 PRO 144 HB2 -0.02 0.01 0.11 -0.04 2.28 2.33 3kf3B1 PRO 144 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3kf3B1 PRO 144 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.06 3kf3B1 PRO 144 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 3kf3B1 PRO 144 HD2 -0.03 0.04 0.18 -0.04 3.68 3.84 3kf3B1 PRO 144 HD3 -0.02 0.30 0.12 -0.04 3.65 4.02 3kf3B1 ASP 145 H -0.01 0.11 0.24 -0.55 8.40 8.19 3kf3B1 ASP 145 HA -0.01 -0.03 0.34 -0.75 4.63 4.18 3kf3B1 ASP 145 HB2 -0.02 0.21 -0.01 -0.04 2.71 2.85 3kf3B1 ASP 145 HB3 -0.01 -0.03 0.16 -0.04 2.70 2.77 3kf3B1 ASN 146 H -0.03 0.59 -0.21 -0.55 8.53 8.33 3kf3B1 ASN 146 HA -0.00 0.16 0.77 -0.75 4.76 4.94 3kf3B1 ASN 146 HB2 -0.02 0.06 -0.42 -0.04 2.88 2.47 3kf3B1 ASN 146 HB3 -0.03 -0.06 -0.09 -0.04 2.79 2.57 3kf3B1 ASN 146 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 3kf3B1 ASN 146 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.58 3kf3B1 GLN 147 H 0.04 0.72 0.39 -0.55 8.47 9.07 3kf3B1 GLN 147 HA -0.06 0.29 0.95 -0.75 4.36 4.79 3kf3B1 GLN 147 HB2 0.09 -0.18 -0.02 -0.04 2.15 2.00 3kf3B1 GLN 147 HB3 0.00 0.18 0.02 -0.04 2.02 2.18 3kf3B1 GLN 147 HG2 -0.14 0.05 0.05 -0.04 2.40 2.32 3kf3B1 GLN 147 HG3 -0.01 -0.02 -0.26 -0.04 2.39 2.05 3kf3B1 GLN 147 HE21 0.26 -0.05 -0.03 -0.04 6.97 7.11 3kf3B1 GLN 147 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3kf3B1 THR 148 H -0.06 0.46 0.32 -0.55 8.28 8.46 3kf3B1 THR 148 HA 0.12 0.19 1.11 -0.75 4.39 5.05 3kf3B1 THR 148 HB -0.03 0.08 0.13 -0.04 4.32 4.46 3kf3B1 THR 148 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 3kf3B1 GLN 149 H -0.10 0.50 0.33 -0.55 8.47 8.66 3kf3B1 GLN 149 HA -0.32 0.30 1.05 -0.75 4.36 4.63 3kf3B1 GLN 149 HB2 -0.38 -0.09 0.12 -0.04 2.15 1.77 3kf3B1 GLN 149 HB3 -0.44 0.05 -0.01 -0.04 2.02 1.58 3kf3B1 GLN 149 HG2 -0.56 -0.00 -0.08 -0.04 2.40 1.71 3kf3B1 GLN 149 HG3 -0.63 -0.01 -0.16 -0.04 2.39 1.55 3kf3B1 GLN 149 HE21 -0.62 0.26 -0.28 -0.04 6.97 6.29 3kf3B1 GLN 149 HE22 -1.63 -0.03 -0.32 -0.04 7.69 5.67 3kf3B1 ASP 150 H -0.58 0.83 0.43 -0.55 8.40 8.53 3kf3B1 ASP 150 HA -0.22 -0.03 1.00 -0.75 4.63 4.63 3kf3B1 ASP 150 HB2 -1.15 0.05 -0.01 -0.04 2.71 1.56 3kf3B1 ASP 150 HB3 -0.35 0.06 0.10 -0.04 2.70 2.47 3kf3B1 ILE 151 H -0.08 0.13 0.26 -0.55 8.25 8.01 3kf3B1 ILE 151 HA -0.19 0.39 1.08 -0.75 4.18 4.71 3kf3B1 ILE 151 HB 0.02 0.06 0.14 -0.04 1.89 2.07 3kf3B1 ILE 151 HG12 0.11 -0.09 0.05 -0.04 1.49 1.52 3kf3B1 ILE 151 HG13 0.09 -0.05 -0.21 -0.04 1.21 1.00 3kf3B1 ILE 151 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 3kf3B1 ILE 151 HD13 -0.01 0.07 -0.14 -0.04 0.88 0.76 3kf3B1 ALA 152 H 0.02 0.64 0.37 -0.55 8.40 8.89 3kf3B1 ALA 152 HA -0.09 0.13 0.72 -0.75 4.34 4.35 3kf3B1 ALA 152 HB3 -0.07 -0.00 -0.20 -0.04 1.41 1.09 3kf3B1 PHE 153 H -0.63 0.59 0.33 -0.55 8.34 8.08 3kf3B1 PHE 153 HA 0.04 0.28 1.20 -0.75 4.62 5.39 3kf3B1 PHE 153 HB2 -0.24 0.06 0.04 -0.04 3.15 2.97 3kf3B1 PHE 153 HB3 -0.53 -0.05 -0.03 -0.04 3.06 2.41 3kf3B1 PHE 153 HD2 -0.84 -0.04 -0.17 -0.04 7.28 6.19 3kf3B1 PHE 153 HE2 -0.30 -0.02 -0.07 -0.04 7.38 6.95 3kf3B1 PHE 153 HZ -0.15 0.00 -0.02 -0.04 7.32 7.12 3kf3B1 SER 154 H 0.08 0.68 0.36 -0.55 8.46 9.03 3kf3B1 SER 154 HA -0.41 0.26 1.14 -0.75 4.49 4.73 3kf3B1 SER 154 HB2 -1.92 0.14 -0.08 -0.04 3.95 2.05 3kf3B1 SER 154 HB3 -0.45 0.02 0.14 -0.04 3.93 3.60 3kf3B1 LEU 155 H -0.07 0.25 0.19 -0.55 8.37 8.19 3kf3B1 LEU 155 HA 0.14 0.23 0.92 -0.75 4.35 4.89 3kf3B1 LEU 155 HB2 0.05 0.03 0.05 -0.04 1.64 1.73 3kf3B1 LEU 155 HB3 0.10 0.01 0.16 -0.04 1.64 1.88 3kf3B1 LEU 155 HG 0.24 -0.06 -0.20 -0.04 1.64 1.58 3kf3B1 LEU 155 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 3kf3B1 LEU 155 HD23 0.22 0.04 -0.06 -0.04 0.89 1.05 3kf3B1 ASP 156 H -0.04 -0.01 -0.00 -0.55 8.40 7.80 3kf3B1 ASP 156 HA 0.03 0.32 0.94 -0.75 4.63 5.16 3kf3B1 ASP 156 HB2 0.01 0.09 0.18 -0.04 2.71 2.94 3kf3B1 ASP 156 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 3kf3B1 GLY 157 H 0.03 0.19 -0.11 -0.55 8.43 7.99 3kf3B1 GLY 157 HA2 0.09 0.05 0.29 -0.51 4.01 3.93 3kf3B1 GLY 157 HA3 0.22 0.17 0.48 -0.51 4.01 4.38 3kf3B1 GLY 158 H -0.05 -0.14 -0.15 -0.55 8.43 7.55 3kf3B1 GLY 158 HA2 -0.23 -0.00 0.15 -0.51 4.01 3.41 3kf3B1 GLY 158 HA3 0.07 0.22 0.54 -0.51 4.01 4.34 3kf3B1 TYR 159 H 0.23 -0.08 -0.19 -0.55 8.29 7.70 3kf3B1 TYR 159 HA 0.27 0.27 0.69 -0.75 4.56 5.03 3kf3B1 TYR 159 HB2 0.03 -0.05 -0.00 -0.04 3.06 2.99 3kf3B1 TYR 159 HB3 0.08 0.03 -0.04 -0.04 2.98 3.01 3kf3B1 TYR 159 HD2 -0.02 0.00 -0.18 -0.04 7.15 6.91 3kf3B1 TYR 159 HE2 -0.72 0.00 -0.09 -0.04 6.85 6.00 3kf3B1 THR 160 H -0.02 -0.09 0.08 -0.55 8.28 7.71 3kf3B1 THR 160 HA 0.14 0.39 0.82 -0.75 4.39 4.98 3kf3B1 THR 160 HB 0.00 0.07 0.05 -0.04 4.32 4.40 3kf3B1 THR 160 HG23 0.07 0.02 -0.14 -0.04 1.22 1.13 3kf3B1 PHE 161 H 0.11 0.35 0.17 -0.55 8.34 8.41 3kf3B1 PHE 161 HA -0.21 0.23 0.99 -0.75 4.62 4.87 3kf3B1 PHE 161 HB2 -0.21 0.13 -0.05 -0.04 3.15 2.98 3kf3B1 PHE 161 HB3 -0.28 -0.06 -0.23 -0.04 3.06 2.44 3kf3B1 PHE 161 HD2 -0.14 0.05 -0.57 -0.04 7.28 6.58 3kf3B1 PHE 161 HE2 -0.08 0.12 -0.32 -0.04 7.38 7.06 3kf3B1 PHE 161 HZ -0.20 0.02 -0.21 -0.04 7.32 6.89 3kf3B1 THR 162 H -0.57 0.68 0.34 -0.55 8.28 8.18 3kf3B1 THR 162 HA -0.27 0.16 0.94 -0.75 4.39 4.46 3kf3B1 THR 162 HB -1.76 -0.05 0.17 -0.04 4.32 2.64 3kf3B1 THR 162 HG23 -0.22 0.05 -0.06 -0.04 1.22 0.95 3kf3B1 LYS 163 H -0.17 0.17 0.11 -0.55 8.42 7.98 3kf3B1 LYS 163 HA -0.08 0.08 0.69 -0.75 4.32 4.25 3kf3B1 LYS 163 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.85 3kf3B1 LYS 163 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 3kf3B1 LYS 163 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 3kf3B1 LYS 163 HG3 -0.11 -0.02 -0.02 -0.04 1.46 1.26 3kf3B1 LYS 163 HD2 -0.07 -0.00 -0.00 -0.04 1.69 1.58 3kf3B1 LYS 163 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 3kf3B1 LYS 163 HE2 -0.21 -0.05 -0.04 -0.04 2.99 2.64 3kf3B1 LYS 163 HE3 -0.15 -0.02 0.01 -0.04 2.99 2.79 3kf3B1 TYR 164 H 0.12 0.51 0.34 -0.55 8.29 8.71 3kf3B1 TYR 164 HA 0.08 0.03 0.49 -0.75 4.56 4.41 3kf3B1 TYR 164 HB2 0.11 0.03 0.02 -0.04 3.06 3.17 3kf3B1 TYR 164 HB3 0.04 -0.02 0.15 -0.04 2.98 3.12 3kf3B1 TYR 164 HD2 0.21 0.00 -0.08 -0.04 7.15 7.25 3kf3B1 TYR 164 HE2 0.11 0.12 -0.08 -0.04 6.85 6.95 3kf3B1 GLU 165 H 0.04 0.14 0.18 -0.55 8.60 8.40 3kf3B1 GLU 165 HA -0.10 0.12 0.40 -0.75 4.29 3.95 3kf3B1 GLU 165 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.13 3kf3B1 GLU 165 HB3 -0.14 0.04 -0.06 -0.04 1.99 1.79 3kf3B1 GLU 165 HG2 -0.04 0.02 0.08 -0.04 2.34 2.36 3kf3B1 GLU 165 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3kf3B1 ASN 166 H -1.50 -0.00 -0.29 -0.55 8.53 6.19 3kf3B1 ASN 166 HA -0.24 0.28 0.77 -0.75 4.76 4.81 3kf3B1 ASN 166 HB2 -0.55 -0.03 0.02 -0.04 2.88 2.27 3kf3B1 ASN 166 HB3 -0.14 0.06 0.11 -0.04 2.79 2.78 3kf3B1 ASN 166 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 3kf3B1 ASN 166 HD22 0.06 0.01 -0.03 -0.04 7.74 7.74 3kf3B1 ASN 167 H -0.22 0.32 -0.44 -0.55 8.53 7.64 3kf3B1 ASN 167 HA 0.06 -0.08 0.47 -0.75 4.76 4.45 3kf3B1 ASN 167 HB2 -0.04 0.17 0.07 -0.04 2.88 3.04 3kf3B1 ASN 167 HB3 -0.04 -0.02 -0.02 -0.04 2.79 2.66 3kf3B1 ASN 167 HD21 0.03 0.32 0.25 -0.04 7.03 7.59 3kf3B1 ASN 167 HD22 0.01 0.04 0.07 -0.04 7.74 7.83 3kf3B1 PRO 168 HA -0.03 -0.06 0.42 -0.51 4.44 4.25 3kf3B1 PRO 168 HB2 -0.01 0.02 -0.14 -0.04 2.28 2.10 3kf3B1 PRO 168 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.90 3kf3B1 PRO 168 HG2 0.01 0.01 -0.05 -0.04 2.03 1.97 3kf3B1 PRO 168 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.98 3kf3B1 PRO 168 HD2 -0.01 0.12 0.12 -0.04 3.68 3.87 3kf3B1 PRO 168 HD3 -0.02 0.08 0.26 -0.04 3.65 3.94 3kf3B1 VAL 169 H -0.00 0.35 0.42 -0.55 8.24 8.45 3kf3B1 VAL 169 HA 0.18 0.24 0.88 -0.75 4.13 4.67 3kf3B1 VAL 169 HB 0.40 0.15 0.14 -0.04 2.12 2.76 3kf3B1 VAL 169 HG13 0.26 -0.02 0.06 -0.04 0.97 1.22 3kf3B1 VAL 169 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3kf3B1 ILE 170 H -0.05 0.34 0.14 -0.55 8.25 8.13 3kf3B1 ILE 170 HA 0.05 0.19 0.55 -0.75 4.18 4.22 3kf3B1 ILE 170 HB -0.16 -0.11 0.07 -0.04 1.89 1.65 3kf3B1 ILE 170 HG12 -0.06 0.14 -0.05 -0.04 1.49 1.48 3kf3B1 ILE 170 HG13 -0.35 -0.06 -0.58 -0.04 1.21 0.18 3kf3B1 ILE 170 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.68 3kf3B1 ILE 170 HD13 -1.23 -0.02 -0.19 -0.04 0.88 -0.60 3kf3B1 ASP 171 H 0.05 0.33 0.04 -0.55 8.40 8.26 3kf3B1 ASP 171 HA 0.07 0.11 0.84 -0.75 4.63 4.89 3kf3B1 ASP 171 HB2 0.02 0.06 -0.11 -0.04 2.71 2.64 3kf3B1 ASP 171 HB3 0.02 0.07 0.11 -0.04 2.70 2.85 3kf3B1 VAL 172 H -0.15 0.20 0.11 -0.55 8.24 7.85 3kf3B1 VAL 172 HA -0.08 0.26 0.90 -0.75 4.13 4.45 3kf3B1 VAL 172 HB -0.21 0.05 0.15 -0.04 2.12 2.07 3kf3B1 VAL 172 HG13 -0.15 -0.00 -0.13 -0.04 0.97 0.65 3kf3B1 VAL 172 HG23 -0.85 -0.00 -0.06 -0.04 0.95 -0.01 3kf3B1 SER 173 H -0.04 0.05 -0.12 -0.55 8.46 7.80 3kf3B1 SER 173 HA -0.02 0.04 0.31 -0.75 4.49 4.06 3kf3B1 SER 173 HB2 -0.04 0.16 0.03 -0.04 3.95 4.05 3kf3B1 SER 173 HB3 -0.03 0.01 0.18 -0.04 3.93 4.04 3kf3B1 SER 174 H -0.03 0.09 0.04 -0.55 8.46 8.02 3kf3B1 SER 174 HA -0.02 0.24 0.94 -0.75 4.49 4.89 3kf3B1 SER 174 HB2 -0.10 0.18 -0.18 -0.04 3.95 3.81 3kf3B1 SER 174 HB3 -0.07 -0.00 -0.08 -0.04 3.93 3.73 3kf3B1 ASN 175 H 0.00 0.21 0.13 -0.55 8.53 8.32 3kf3B1 ASN 175 HA 0.02 0.10 0.59 -0.75 4.76 4.72 3kf3B1 ASN 175 HB2 -0.00 0.13 -0.07 -0.04 2.88 2.89 3kf3B1 ASN 175 HB3 -0.00 0.02 0.00 -0.04 2.79 2.77 3kf3B1 ASN 175 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 3kf3B1 ASN 175 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 3kf3B1 GLN 176 H 0.06 0.07 -0.21 -0.55 8.47 7.84 3kf3B1 GLN 176 HA 0.06 0.21 0.79 -0.75 4.36 4.66 3kf3B1 GLN 176 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 3kf3B1 GLN 176 HB3 0.01 -0.13 0.16 -0.04 2.02 2.02 3kf3B1 GLN 176 HG2 -0.00 -0.07 -0.45 -0.04 2.40 1.84 3kf3B1 GLN 176 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.33 3kf3B1 GLN 176 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 3kf3B1 GLN 176 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.55 3kf3B1 PHE 177 H 0.14 0.25 -0.20 -0.55 8.34 7.98 3kf3B1 PHE 177 HA 0.03 0.28 0.89 -0.75 4.62 5.06 3kf3B1 PHE 177 HB2 0.00 -0.02 -0.32 -0.04 3.15 2.77 3kf3B1 PHE 177 HB3 -0.02 0.11 -0.01 -0.04 3.06 3.10 3kf3B1 PHE 177 HD2 -0.00 0.20 0.02 -0.04 7.28 7.45 3kf3B1 PHE 177 HE2 0.00 0.01 -0.19 -0.04 7.38 7.15 3kf3B1 PHE 177 HZ -0.31 -0.01 -0.18 -0.04 7.32 6.78 3kf3B1 ARG 178 H -0.03 0.60 0.28 -0.55 8.46 8.75 3kf3B1 ARG 178 HA -0.20 0.15 0.81 -0.75 4.34 4.35 3kf3B1 ARG 178 HB2 0.15 -0.05 0.08 -0.04 1.90 2.04 3kf3B1 ARG 178 HB3 0.09 0.05 -0.33 -0.04 1.80 1.57 3kf3B1 ARG 178 HG2 0.09 -0.07 -0.05 -0.04 1.67 1.60 3kf3B1 ARG 178 HG3 0.10 0.01 -0.13 -0.04 1.67 1.60 3kf3B1 ARG 178 HD2 0.22 -0.03 -0.02 -0.04 3.22 3.34 3kf3B1 ARG 178 HD3 0.24 0.03 -0.06 -0.04 3.22 3.38 3kf3B1 ASP 179 H 0.00 0.17 0.15 -0.55 8.40 8.17 3kf3B1 ASP 179 HA 0.06 0.13 0.21 -0.75 4.63 4.28 3kf3B1 ASP 179 HB2 0.05 0.11 0.30 -0.04 2.71 3.13 3kf3B1 ASP 179 HB3 0.04 0.08 0.16 -0.04 2.70 2.94 3kf3B1 PRO 180 HA -0.08 0.32 0.60 -0.51 4.44 4.77 3kf3B1 PRO 180 HB2 -0.19 -0.01 -0.17 -0.04 2.28 1.87 3kf3B1 PRO 180 HB3 -0.31 -0.01 -0.13 -0.04 2.02 1.53 3kf3B1 PRO 180 HG2 -0.05 0.17 -0.11 -0.04 2.03 2.00 3kf3B1 PRO 180 HG3 -0.22 0.02 -0.21 -0.04 2.03 1.57 3kf3B1 PRO 180 HD2 0.03 0.34 0.28 -0.04 3.68 4.29 3kf3B1 PRO 180 HD3 -0.13 -0.04 0.04 -0.04 3.65 3.47 3kf3B1 LYS 181 H 0.03 0.73 0.35 -0.55 8.42 8.97 3kf3B1 LYS 181 HA 0.08 0.08 0.89 -0.75 4.32 4.62 3kf3B1 LYS 181 HB2 0.05 0.13 0.12 -0.04 1.87 2.14 3kf3B1 LYS 181 HB3 0.11 0.00 0.23 -0.04 1.79 2.10 3kf3B1 LYS 181 HG2 0.10 -0.12 0.10 -0.04 1.46 1.50 3kf3B1 LYS 181 HG3 0.24 -0.04 -0.19 -0.04 1.46 1.43 3kf3B1 LYS 181 HD2 0.11 -0.05 0.15 -0.04 1.69 1.86 3kf3B1 LYS 181 HD3 0.02 0.03 0.11 -0.04 1.68 1.79 3kf3B1 LYS 181 HE2 0.03 -0.12 0.03 -0.04 2.99 2.90 3kf3B1 LYS 181 HE3 0.18 -0.01 -0.04 -0.04 2.99 3.09 3kf3B1 VAL 182 H 0.15 0.16 0.08 -0.55 8.24 8.08 3kf3B1 VAL 182 HA 0.22 0.42 1.26 -0.75 4.13 5.28 3kf3B1 VAL 182 HB 0.17 0.04 -0.07 -0.04 2.12 2.22 3kf3B1 VAL 182 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3kf3B1 VAL 182 HG23 0.31 -0.04 -0.22 -0.04 0.95 0.96 3kf3B1 PHE 183 H 0.13 0.59 0.38 -0.55 8.34 8.88 3kf3B1 PHE 183 HA 0.52 0.08 0.69 -0.75 4.62 5.15 3kf3B1 PHE 183 HB2 0.36 -0.01 0.12 -0.04 3.15 3.58 3kf3B1 PHE 183 HB3 0.29 0.11 -0.11 -0.04 3.06 3.31 3kf3B1 PHE 183 HD2 0.29 0.08 -0.34 -0.04 7.28 7.27 3kf3B1 PHE 183 HE2 0.19 -0.07 -0.14 -0.04 7.38 7.32 3kf3B1 PHE 183 HZ -0.50 -0.08 -0.18 -0.04 7.32 6.52 3kf3B1 TRP 184 H 0.73 0.15 0.19 -0.55 7.97 8.49 3kf3B1 TRP 184 HA -0.22 0.15 0.81 -0.75 4.62 4.60 3kf3B1 TRP 184 HB2 -0.82 -0.02 0.07 -0.04 3.23 2.43 3kf3B1 TRP 184 HB3 -0.01 -0.01 0.17 -0.04 3.23 3.34 3kf3B1 TRP 184 HD1 -0.07 -0.06 -0.18 -0.04 7.22 6.88 3kf3B1 TRP 184 HE1 -0.15 0.01 -0.10 -0.04 10.20 9.93 3kf3B1 TRP 184 HE3 -2.97 -0.06 -0.23 -0.04 7.59 4.29 3kf3B1 TRP 184 HZ2 -0.19 0.04 -0.09 -0.04 7.44 7.16 3kf3B1 TRP 184 HZ3 -0.94 0.01 -0.15 -0.04 7.13 6.02 3kf3B1 TRP 184 HH2 -0.25 0.12 -0.18 -0.04 7.19 6.84 3kf3B1 HIS 185 H -0.61 0.76 0.34 -0.55 8.41 8.34 3kf3B1 HIS 185 HA 0.23 0.10 0.84 -0.75 4.63 5.04 3kf3B1 HIS 185 HB2 -0.04 0.06 -0.02 -0.04 3.26 3.23 3kf3B1 HIS 185 HB3 -0.39 0.08 0.11 -0.04 3.20 2.96 3kf3B1 HIS 185 HD2 0.64 0.07 -0.03 -0.04 6.97 7.60 3kf3B1 HIS 185 HE1 -0.27 0.15 -0.44 -0.04 7.75 7.14 3kf3B1 GLU 186 H -0.06 0.23 0.11 -0.55 8.60 8.33 3kf3B1 GLU 186 HA -0.09 0.08 0.36 -0.75 4.29 3.88 3kf3B1 GLU 186 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 3kf3B1 GLU 186 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 3kf3B1 GLU 186 HG2 0.32 0.01 0.02 -0.04 2.34 2.65 3kf3B1 GLU 186 HG3 0.14 0.03 0.04 -0.04 2.34 2.51 3kf3B1 ASP 187 H -0.57 0.06 -0.09 -0.55 8.40 7.26 3kf3B1 ASP 187 HA -0.12 0.09 0.27 -0.75 4.63 4.12 3kf3B1 ASP 187 HB2 -0.36 -0.05 -0.01 -0.04 2.71 2.26 3kf3B1 ASP 187 HB3 -0.04 0.08 -0.01 -0.04 2.70 2.69 3kf3B1 SER 188 H -0.31 0.04 -0.34 -0.55 8.46 7.29 3kf3B1 SER 188 HA -0.07 0.22 0.82 -0.75 4.49 4.71 3kf3B1 SER 188 HB2 -0.28 0.02 0.11 -0.04 3.95 3.76 3kf3B1 SER 188 HB3 -0.17 0.10 0.03 -0.04 3.93 3.85 3kf3B1 ASN 189 H -0.30 0.36 -0.38 -0.55 8.53 7.67 3kf3B1 ASN 189 HA -0.44 0.00 0.36 -0.75 4.76 3.93 3kf3B1 ASN 189 HB2 -0.05 0.01 -0.17 -0.04 2.88 2.62 3kf3B1 ASN 189 HB3 -0.03 -0.01 0.21 -0.04 2.79 2.92 3kf3B1 ASN 189 HD21 0.18 -0.09 0.04 -0.04 7.03 7.12 3kf3B1 ASN 189 HD22 0.03 0.31 0.13 -0.04 7.74 8.17 3kf3B1 GLN 190 H -1.24 0.35 0.05 -0.55 8.47 7.08 3kf3B1 GLN 190 HA -0.65 0.06 0.53 -0.75 4.36 3.55 3kf3B1 GLN 190 HB2 -0.21 -0.04 0.07 -0.04 2.15 1.94 3kf3B1 GLN 190 HB3 -0.25 0.21 -0.15 -0.04 2.02 1.78 3kf3B1 GLN 190 HG2 -0.38 -0.10 -0.28 -0.04 2.40 1.60 3kf3B1 GLN 190 HG3 -0.30 -0.01 -0.37 -0.04 2.39 1.67 3kf3B1 GLN 190 HE21 -0.84 -0.00 -0.06 -0.04 6.97 6.02 3kf3B1 GLN 190 HE22 -0.64 -0.13 -0.05 -0.04 7.69 6.83 3kf3B1 TRP 191 H -0.04 0.76 0.36 -0.55 7.97 8.50 3kf3B1 TRP 191 HA 0.03 0.10 0.83 -0.75 4.62 4.83 3kf3B1 TRP 191 HB2 -0.22 -0.08 0.05 -0.04 3.23 2.94 3kf3B1 TRP 191 HB3 0.23 0.04 -0.13 -0.04 3.23 3.33 3kf3B1 TRP 191 HD1 0.03 -0.13 -0.56 -0.04 7.22 6.52 3kf3B1 TRP 191 HE1 0.09 0.02 -0.27 -0.04 10.20 10.00 3kf3B1 TRP 191 HE3 0.34 0.07 -0.44 -0.04 7.59 7.53 3kf3B1 TRP 191 HZ2 -0.03 -0.13 -0.10 -0.04 7.44 7.14 3kf3B1 TRP 191 HZ3 0.34 -0.05 -0.10 -0.04 7.13 7.28 3kf3B1 TRP 191 HH2 0.09 0.13 -0.22 -0.04 7.19 7.14 3kf3B1 ILE 192 H 0.01 0.67 0.38 -0.55 8.25 8.76 3kf3B1 ILE 192 HA 0.16 0.37 1.04 -0.75 4.18 4.99 3kf3B1 ILE 192 HB -1.44 -0.04 0.09 -0.04 1.89 0.46 3kf3B1 ILE 192 HG12 -0.33 -0.05 -0.21 -0.04 1.49 0.86 3kf3B1 ILE 192 HG13 -0.25 -0.11 -0.09 -0.04 1.21 0.71 3kf3B1 ILE 192 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.63 3kf3B1 ILE 192 HD13 -0.16 0.04 -0.07 -0.04 0.88 0.65 3kf3B1 MET 193 H 0.31 0.52 0.16 -0.55 8.47 8.91 3kf3B1 MET 193 HA 0.05 0.31 0.90 -0.75 4.52 5.03 3kf3B1 MET 193 HB2 -0.63 -0.03 -0.20 -0.04 2.15 1.24 3kf3B1 MET 193 HB3 -0.37 -0.08 -0.03 -0.04 2.03 1.51 3kf3B1 MET 193 HG2 -0.15 0.07 -0.66 -0.04 2.63 1.85 3kf3B1 MET 193 HG3 -0.28 -0.02 -0.28 -0.04 2.56 1.93 3kf3B1 MET 193 HE3 -0.80 -0.01 -0.20 -0.04 2.10 1.04 3kf3B1 VAL 194 H 0.12 0.64 0.22 -0.55 8.24 8.67 3kf3B1 VAL 194 HA 0.13 0.32 0.96 -0.75 4.13 4.78 3kf3B1 VAL 194 HB 0.09 0.01 -0.12 -0.04 2.12 2.06 3kf3B1 VAL 194 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 3kf3B1 VAL 194 HG23 0.14 0.03 -0.11 -0.04 0.95 0.96 3kf3B1 VAL 195 H 0.16 0.58 0.25 -0.55 8.24 8.67 3kf3B1 VAL 195 HA 0.01 0.32 0.66 -0.75 4.13 4.37 3kf3B1 VAL 195 HB -0.16 -0.05 -0.43 -0.04 2.12 1.44 3kf3B1 VAL 195 HG13 0.17 0.02 -0.22 -0.04 0.97 0.90 3kf3B1 VAL 195 HG23 -0.37 0.01 -0.44 -0.04 0.95 0.11 3kf3B1 SER 196 H 0.04 0.52 0.19 -0.55 8.46 8.67 3kf3B1 SER 196 HA 0.21 0.22 0.97 -0.75 4.49 5.14 3kf3B1 SER 196 HB2 0.25 0.02 -0.19 -0.04 3.95 4.00 3kf3B1 SER 196 HB3 0.16 0.01 -0.13 -0.04 3.93 3.93 3kf3B1 LYS 197 H 0.18 0.81 0.29 -0.55 8.42 9.15 3kf3B1 LYS 197 HA 0.25 0.17 0.94 -0.75 4.32 4.92 3kf3B1 LYS 197 HB2 0.18 0.02 0.09 -0.04 1.87 2.12 3kf3B1 LYS 197 HB3 0.05 -0.04 0.25 -0.04 1.79 2.01 3kf3B1 LYS 197 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 3kf3B1 LYS 197 HG3 0.00 -0.09 0.02 -0.04 1.46 1.36 3kf3B1 LYS 197 HD2 0.17 0.12 0.17 -0.04 1.69 2.11 3kf3B1 LYS 197 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.57 3kf3B1 LYS 197 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.87 3kf3B1 LYS 197 HE3 -0.16 -0.07 -0.07 -0.04 2.99 2.65 3kf3B1 SER 198 H 0.09 0.29 -0.17 -0.55 8.46 8.13 3kf3B1 SER 198 HA 0.09 0.11 0.17 -0.75 4.49 4.10 3kf3B1 SER 198 HB2 0.02 -0.10 0.12 -0.04 3.95 3.95 3kf3B1 SER 198 HB3 0.04 0.07 0.07 -0.04 3.93 4.08 3kf3B1 GLN 199 H -0.10 0.12 0.07 -0.55 8.47 8.01 3kf3B1 GLN 199 HA -0.47 0.29 0.71 -0.75 4.36 4.13 3kf3B1 GLN 199 HB2 -0.12 -0.04 0.10 -0.04 2.15 2.05 3kf3B1 GLN 199 HB3 -0.17 0.06 0.19 -0.04 2.02 2.06 3kf3B1 GLN 199 HG2 -0.12 0.11 -0.04 -0.04 2.40 2.31 3kf3B1 GLN 199 HG3 -0.07 -0.10 0.04 -0.04 2.39 2.22 3kf3B1 GLN 199 HE21 -0.05 -0.01 -0.00 -0.04 6.97 6.87 3kf3B1 GLN 199 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 3kf3B1 GLU 200 H -0.21 0.26 -0.23 -0.55 8.60 7.87 3kf3B1 GLU 200 HA -0.17 0.17 0.79 -0.75 4.29 4.33 3kf3B1 GLU 200 HB2 -0.09 0.05 0.06 -0.04 2.09 2.07 3kf3B1 GLU 200 HB3 -0.08 0.00 0.06 -0.04 1.99 1.93 3kf3B1 GLU 200 HG2 -0.06 0.04 0.01 -0.04 2.34 2.29 3kf3B1 GLU 200 HG3 -0.08 -0.09 -0.09 -0.04 2.34 2.04 3kf3B1 TYR 201 H -0.61 0.22 -0.22 -0.55 8.29 7.13 3kf3B1 TYR 201 HA -1.51 0.03 0.27 -0.75 4.56 2.60 3kf3B1 TYR 201 HB2 -0.67 0.13 -0.02 -0.04 3.06 2.46 3kf3B1 TYR 201 HB3 -1.56 -0.05 0.11 -0.04 2.98 1.43 3kf3B1 TYR 201 HD2 -0.29 -0.01 -0.19 -0.04 7.15 6.62 3kf3B1 TYR 201 HE2 0.06 -0.01 -0.43 -0.04 6.85 6.43 3kf3B1 LYS 202 H -0.23 0.27 -0.07 -0.55 8.42 7.84 3kf3B1 LYS 202 HA 0.01 0.32 0.88 -0.75 4.32 4.77 3kf3B1 LYS 202 HB2 0.03 -0.13 0.02 -0.04 1.87 1.75 3kf3B1 LYS 202 HB3 0.05 -0.02 -0.10 -0.04 1.79 1.68 3kf3B1 LYS 202 HG2 -0.10 0.25 -0.71 -0.04 1.46 0.86 3kf3B1 LYS 202 HG3 -0.03 -0.08 -0.14 -0.04 1.46 1.17 3kf3B1 LYS 202 HD2 0.01 -0.06 -0.12 -0.04 1.69 1.47 3kf3B1 LYS 202 HD3 -0.03 0.08 -0.12 -0.04 1.68 1.58 3kf3B1 LYS 202 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 3kf3B1 LYS 202 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 3kf3B1 ILE 203 H 0.33 0.78 0.29 -0.55 8.25 9.10 3kf3B1 ILE 203 HA 0.25 0.15 0.88 -0.75 4.18 4.71 3kf3B1 ILE 203 HB 0.30 -0.05 0.15 -0.04 1.89 2.25 3kf3B1 ILE 203 HG12 0.18 0.01 -0.04 -0.04 1.49 1.60 3kf3B1 ILE 203 HG13 0.31 0.02 -0.05 -0.04 1.21 1.46 3kf3B1 ILE 203 HG23 0.14 -0.00 -0.19 -0.04 0.93 0.84 3kf3B1 ILE 203 HD13 0.15 -0.00 -0.08 -0.04 0.88 0.91 3kf3B1 GLN 204 H 0.21 0.88 0.31 -0.55 8.47 9.33 3kf3B1 GLN 204 HA 0.11 0.23 0.96 -0.75 4.36 4.90 3kf3B1 GLN 204 HB2 0.44 -0.03 0.04 -0.04 2.15 2.56 3kf3B1 GLN 204 HB3 0.08 -0.00 -0.04 -0.04 2.02 2.01 3kf3B1 GLN 204 HG2 0.12 -0.00 -0.23 -0.04 2.40 2.24 3kf3B1 GLN 204 HG3 0.24 0.02 -0.11 -0.04 2.39 2.50 3kf3B1 GLN 204 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.87 3kf3B1 GLN 204 HE22 0.02 0.02 -0.10 -0.04 7.69 7.60 3kf3B1 ILE 205 H 0.04 0.69 0.33 -0.55 8.25 8.76 3kf3B1 ILE 205 HA 0.17 0.34 1.07 -0.75 4.18 5.01 3kf3B1 ILE 205 HB 0.12 0.01 0.17 -0.04 1.89 2.15 3kf3B1 ILE 205 HG12 0.07 0.02 -0.23 -0.04 1.49 1.31 3kf3B1 ILE 205 HG13 0.13 0.02 -0.28 -0.04 1.21 1.03 3kf3B1 ILE 205 HG23 0.19 -0.01 -0.23 -0.04 0.93 0.83 3kf3B1 ILE 205 HD13 0.15 -0.02 -0.20 -0.04 0.88 0.78 3kf3B1 PHE 206 H 0.40 0.63 0.32 -0.55 8.34 9.13 3kf3B1 PHE 206 HA 0.20 0.18 1.02 -0.75 4.62 5.27 3kf3B1 PHE 206 HB2 0.08 -0.02 -0.01 -0.04 3.15 3.16 3kf3B1 PHE 206 HB3 0.53 -0.04 -0.09 -0.04 3.06 3.42 3kf3B1 PHE 206 HD2 0.16 0.05 -0.38 -0.04 7.28 7.07 3kf3B1 PHE 206 HE2 0.17 0.02 -0.17 -0.04 7.38 7.36 3kf3B1 PHE 206 HZ 0.10 0.01 -0.14 -0.04 7.32 7.24 3kf3B1 GLY 207 H 0.45 0.53 0.41 -0.55 8.43 9.27 3kf3B1 GLY 207 HA2 0.22 0.35 1.03 -0.51 4.01 5.10 3kf3B1 GLY 207 HA3 0.11 0.06 0.38 -0.51 4.01 4.04 3kf3B1 SER 208 H -0.09 0.60 0.32 -0.55 8.46 8.75 3kf3B1 SER 208 HA -0.27 0.25 0.82 -0.75 4.49 4.54 3kf3B1 SER 208 HB2 -2.09 0.15 -0.34 -0.04 3.95 1.64 3kf3B1 SER 208 HB3 -1.51 -0.03 -0.09 -0.04 3.93 2.26 3kf3B1 ALA 209 H -0.10 0.28 0.24 -0.55 8.40 8.27 3kf3B1 ALA 209 HA 0.12 0.16 0.89 -0.75 4.34 4.75 3kf3B1 ALA 209 HB3 0.02 0.04 0.17 -0.04 1.41 1.60 3kf3B1 ASN 210 H -0.15 -0.09 -0.14 -0.55 8.53 7.60 3kf3B1 ASN 210 HA -0.01 0.42 0.35 -0.75 4.76 4.76 3kf3B1 ASN 210 HB2 -0.16 0.05 0.14 -0.04 2.88 2.87 3kf3B1 ASN 210 HB3 -0.23 -0.60 0.08 -0.04 2.79 2.01 3kf3B1 ASN 210 HD21 -0.08 0.10 0.00 -0.04 7.03 7.02 3kf3B1 ASN 210 HD22 -0.09 -0.10 0.03 -0.04 7.74 7.54 3kf3B1 LEU 211 H -0.41 0.02 -0.12 -0.55 8.37 7.31 3kf3B1 LEU 211 HA -0.24 0.04 0.12 -0.75 4.35 3.51 3kf3B1 LEU 211 HB2 -0.24 0.28 0.34 -0.04 1.64 1.98 3kf3B1 LEU 211 HB3 -0.09 0.01 0.05 -0.04 1.64 1.57 3kf3B1 LEU 211 HG -1.23 -0.06 -0.34 -0.04 1.64 -0.03 3kf3B1 LEU 211 HD13 -0.52 -0.01 -0.12 -0.04 0.93 0.24 3kf3B1 LEU 211 HD23 -0.79 0.00 -0.15 -0.04 0.89 -0.09 3kf3B1 LYS 212 H -0.29 -0.19 -0.57 -0.55 8.42 6.82 3kf3B1 LYS 212 HA 0.05 0.19 0.69 -0.75 4.32 4.50 3kf3B1 LYS 212 HB2 -0.14 -0.08 0.02 -0.04 1.87 1.63 3kf3B1 LYS 212 HB3 -0.01 0.06 -0.08 -0.04 1.79 1.72 3kf3B1 LYS 212 HG2 -0.71 -0.03 -0.10 -0.04 1.46 0.57 3kf3B1 LYS 212 HG3 -0.37 0.01 -0.28 -0.04 1.46 0.78 3kf3B1 LYS 212 HD2 -0.31 0.08 0.02 -0.04 1.69 1.44 3kf3B1 LYS 212 HD3 -0.15 -0.04 -0.03 -0.04 1.68 1.43 3kf3B1 LYS 212 HE2 -0.48 -0.12 -0.03 -0.04 2.99 2.32 3kf3B1 LYS 212 HE3 -0.98 0.01 0.01 -0.04 2.99 1.99 3kf3B1 ASN 213 H -0.24 -0.08 0.07 -0.55 8.53 7.74 3kf3B1 ASN 213 HA 0.07 0.29 0.96 -0.75 4.76 5.33 3kf3B1 ASN 213 HB2 -0.08 -0.11 0.18 -0.04 2.88 2.83 3kf3B1 ASN 213 HB3 0.01 0.08 0.02 -0.04 2.79 2.86 3kf3B1 ASN 213 HD21 0.06 0.02 -0.06 -0.04 7.03 7.01 3kf3B1 ASN 213 HD22 0.07 0.10 0.02 -0.04 7.74 7.88 3kf3B1 TRP 214 H 0.30 0.32 0.17 -0.55 7.97 8.22 3kf3B1 TRP 214 HA 0.13 0.32 0.86 -0.75 4.62 5.18 3kf3B1 TRP 214 HB2 0.03 0.08 -0.01 -0.04 3.23 3.29 3kf3B1 TRP 214 HB3 0.18 -0.05 -0.16 -0.04 3.23 3.16 3kf3B1 TRP 214 HD1 -0.02 0.32 -0.38 -0.04 7.22 7.10 3kf3B1 TRP 214 HE1 -0.08 0.42 -0.45 -0.04 10.20 10.05 3kf3B1 TRP 214 HE3 0.19 -0.01 -0.45 -0.04 7.59 7.28 3kf3B1 TRP 214 HZ2 -0.13 0.04 -0.20 -0.04 7.44 7.11 3kf3B1 TRP 214 HZ3 0.11 0.04 -0.54 -0.04 7.13 6.70 3kf3B1 TRP 214 HH2 0.06 -0.01 -0.40 -0.04 7.19 6.80 3kf3B1 VAL 215 H 0.40 0.60 0.38 -0.55 8.24 9.07 3kf3B1 VAL 215 HA 0.25 0.14 0.91 -0.75 4.13 4.67 3kf3B1 VAL 215 HB 0.15 0.01 0.14 -0.04 2.12 2.38 3kf3B1 VAL 215 HG13 0.09 0.00 -0.19 -0.04 0.97 0.84 3kf3B1 VAL 215 HG23 0.10 -0.00 -0.12 -0.04 0.95 0.89 3kf3B1 LEU 216 H 0.09 0.18 0.11 -0.55 8.37 8.20 3kf3B1 LEU 216 HA -0.73 0.04 0.57 -0.75 4.35 3.48 3kf3B1 LEU 216 HB2 -0.64 -0.02 0.03 -0.04 1.64 0.96 3kf3B1 LEU 216 HB3 -0.15 0.00 0.15 -0.04 1.64 1.60 3kf3B1 LEU 216 HG -0.21 0.04 -0.34 -0.04 1.64 1.09 3kf3B1 LEU 216 HD13 -0.66 0.02 -0.12 -0.04 0.93 0.12 3kf3B1 LEU 216 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 3kf3B1 ASN 217 H -0.09 0.69 0.55 -0.55 8.53 9.13 3kf3B1 ASN 217 HA 0.05 0.11 0.80 -0.75 4.76 4.96 3kf3B1 ASN 217 HB2 0.12 0.14 0.20 -0.04 2.88 3.29 3kf3B1 ASN 217 HB3 0.22 -0.07 0.08 -0.04 2.79 2.98 3kf3B1 ASN 217 HD21 0.14 -0.09 -0.02 -0.04 7.03 7.02 3kf3B1 ASN 217 HD22 0.08 0.08 -0.11 -0.04 7.74 7.75 3kf3B1 SER 218 H -0.02 0.30 0.33 -0.55 8.46 8.53 3kf3B1 SER 218 HA 0.03 0.11 0.64 -0.75 4.49 4.51 3kf3B1 SER 218 HB2 0.10 -0.02 0.16 -0.04 3.95 4.15 3kf3B1 SER 218 HB3 0.09 0.10 -0.23 -0.04 3.93 3.85 3kf3B1 ASN 219 H 0.08 0.23 0.23 -0.55 8.53 8.52 3kf3B1 ASN 219 HA 0.11 0.27 1.01 -0.75 4.76 5.40 3kf3B1 ASN 219 HB2 0.05 -0.02 0.08 -0.04 2.88 2.95 3kf3B1 ASN 219 HB3 0.06 0.05 -0.03 -0.04 2.79 2.83 3kf3B1 ASN 219 HD21 -0.01 0.00 -0.11 -0.04 7.03 6.87 3kf3B1 ASN 219 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 3kf3B1 PHE 220 H 0.24 0.71 0.34 -0.55 8.34 9.07 3kf3B1 PHE 220 HA 0.07 0.17 0.95 -0.75 4.62 5.06 3kf3B1 PHE 220 HB2 0.12 -0.03 -0.05 -0.04 3.15 3.15 3kf3B1 PHE 220 HB3 0.07 -0.03 0.10 -0.04 3.06 3.16 3kf3B1 PHE 220 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 3kf3B1 PHE 220 HE2 -0.75 0.02 -0.10 -0.04 7.38 6.50 3kf3B1 PHE 220 HZ -0.29 -0.01 -0.10 -0.04 7.32 6.88 3kf3B1 SER 221 H -0.44 0.26 0.13 -0.55 8.46 7.86 3kf3B1 SER 221 HA -0.06 0.16 0.86 -0.75 4.49 4.69 3kf3B1 SER 221 HB2 -0.06 -0.09 0.13 -0.04 3.95 3.89 3kf3B1 SER 221 HB3 -0.04 0.05 0.06 -0.04 3.93 3.96 3kf3B1 SER 222 H 0.06 0.34 0.10 -0.55 8.46 8.42 3kf3B1 SER 222 HA 0.07 0.09 0.43 -0.75 4.49 4.33 3kf3B1 SER 222 HB2 -0.64 0.12 -0.26 -0.04 3.95 3.12 3kf3B1 SER 222 HB3 -0.68 -0.03 -0.18 -0.04 3.93 3.00 3kf3B1 GLY 223 H 0.24 0.13 0.07 -0.55 8.43 8.32 3kf3B1 GLY 223 HA2 0.23 0.02 0.22 -0.51 4.01 3.97 3kf3B1 GLY 223 HA3 0.44 0.07 0.24 -0.51 4.01 4.26 3kf3B1 TYR 224 H 0.28 0.12 0.10 -0.55 8.29 8.24 3kf3B1 TYR 224 HA 0.13 0.08 0.75 -0.75 4.56 4.76 3kf3B1 TYR 224 HB2 0.13 -0.05 0.07 -0.04 3.06 3.18 3kf3B1 TYR 224 HB3 0.31 0.04 0.04 -0.04 2.98 3.33 3kf3B1 TYR 224 HD2 0.17 0.01 -0.12 -0.04 7.15 7.17 3kf3B1 TYR 224 HE2 0.11 0.19 0.04 -0.04 6.85 7.15 3kf3B1 TYR 225 H -0.11 0.11 0.10 -0.55 8.29 7.85 3kf3B1 TYR 225 HA 0.27 0.12 0.22 -0.75 4.56 4.41 3kf3B1 TYR 225 HB2 -0.37 -0.08 0.09 -0.04 3.06 2.65 3kf3B1 TYR 225 HB3 -0.88 0.15 -0.16 -0.04 2.98 2.04 3kf3B1 TYR 225 HD2 -0.50 -0.01 -0.30 -0.04 7.15 6.31 3kf3B1 TYR 225 HE2 -0.10 -0.06 -0.18 -0.04 6.85 6.47 3kf3B1 GLY 226 H -0.02 -0.04 -0.06 -0.55 8.43 7.76 3kf3B1 GLY 226 HA2 0.20 0.02 0.30 -0.51 4.01 4.02 3kf3B1 GLY 226 HA3 0.31 0.06 0.41 -0.51 4.01 4.28 3kf3B1 ASN 227 H 0.22 0.50 0.19 -0.55 8.53 8.89 3kf3B1 ASN 227 HA 0.23 0.08 0.50 -0.75 4.76 4.81 3kf3B1 ASN 227 HB2 0.10 -0.12 -0.06 -0.04 2.88 2.75 3kf3B1 ASN 227 HB3 0.10 0.10 -0.05 -0.04 2.79 2.90 3kf3B1 ASN 227 HD21 0.01 -0.04 0.01 -0.04 7.03 6.98 3kf3B1 ASN 227 HD22 0.07 -0.01 0.02 -0.04 7.74 7.78 3kf3B1 GLN 228 H 0.29 0.19 0.08 -0.55 8.47 8.48 3kf3B1 GLN 228 HA -0.05 0.21 0.80 -0.75 4.36 4.57 3kf3B1 GLN 228 HB2 0.10 0.18 0.00 -0.04 2.15 2.39 3kf3B1 GLN 228 HB3 0.10 0.02 -0.19 -0.04 2.02 1.91 3kf3B1 GLN 228 HG2 -0.05 -0.08 -0.16 -0.04 2.40 2.06 3kf3B1 GLN 228 HG3 -0.01 0.06 -0.40 -0.04 2.39 1.99 3kf3B1 GLN 228 HE21 -0.09 -0.09 -0.03 -0.04 6.97 6.73 3kf3B1 GLN 228 HE22 -0.01 0.31 0.08 -0.04 7.69 8.02 3kf3B1 TYR 229 H 0.16 0.51 0.32 -0.55 8.29 8.73 3kf3B1 TYR 229 HA 0.19 0.25 0.85 -0.75 4.56 5.10 3kf3B1 TYR 229 HB2 0.05 -0.04 0.12 -0.04 3.06 3.14 3kf3B1 TYR 229 HB3 0.11 -0.03 -0.11 -0.04 2.98 2.91 3kf3B1 TYR 229 HD2 0.17 0.02 -0.38 -0.04 7.15 6.92 3kf3B1 TYR 229 HE2 -0.01 0.05 -0.13 -0.04 6.85 6.73 3kf3B1 GLU 230 H 0.19 0.85 0.37 -0.55 8.60 9.47 3kf3B1 GLU 230 HA 0.15 0.08 0.59 -0.75 4.29 4.36 3kf3B1 GLU 230 HB2 0.27 -0.01 -0.14 -0.04 2.09 2.18 3kf3B1 GLU 230 HB3 0.16 -0.10 0.08 -0.04 1.99 2.09 3kf3B1 GLU 230 HG2 0.14 -0.03 0.04 -0.04 2.34 2.45 3kf3B1 GLU 230 HG3 0.18 0.07 -0.59 -0.04 2.34 1.96 3kf3B1 CYS 231 H 0.08 0.05 0.12 -0.55 8.50 8.20 3kf3B1 CYS 231 HA 0.04 0.14 0.43 -0.75 4.58 4.43 3kf3B1 CYS 231 HB2 -0.06 -0.13 0.03 -0.04 2.97 2.77 3kf3B1 CYS 231 HB3 -0.03 0.20 0.06 -0.04 2.97 3.16 3kf3B1 PRO 232 HA 0.13 0.28 0.79 -0.51 4.44 5.13 3kf3B1 PRO 232 HB2 0.10 -0.04 -0.09 -0.04 2.28 2.21 3kf3B1 PRO 232 HB3 0.11 0.00 0.04 -0.04 2.02 2.13 3kf3B1 PRO 232 HG2 0.08 0.19 -0.29 -0.04 2.03 1.97 3kf3B1 PRO 232 HG3 0.12 -0.11 -0.40 -0.04 2.03 1.60 3kf3B1 PRO 232 HD2 0.06 0.27 0.24 -0.04 3.68 4.21 3kf3B1 PRO 232 HD3 0.10 -0.01 -0.30 -0.04 3.65 3.41 3kf3B1 GLY 233 H 0.19 0.59 0.37 -0.55 8.43 9.04 3kf3B1 GLY 233 HA2 0.13 0.12 0.62 -0.51 4.01 4.37 3kf3B1 GLY 233 HA3 0.20 0.02 0.32 -0.51 4.01 4.04 3kf3B1 LEU 234 H 0.11 0.25 0.07 -0.55 8.37 8.26 3kf3B1 LEU 234 HA 0.02 0.33 0.81 -0.75 4.35 4.76 3kf3B1 LEU 234 HB2 -0.10 0.05 -0.22 -0.04 1.64 1.33 3kf3B1 LEU 234 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.67 3kf3B1 LEU 234 HG -0.19 -0.03 -0.36 -0.04 1.64 1.02 3kf3B1 LEU 234 HD13 -0.25 0.02 -0.27 -0.04 0.93 0.39 3kf3B1 LEU 234 HD23 -0.99 -0.02 -0.22 -0.04 0.89 -0.38 3kf3B1 ILE 235 H 0.14 0.52 0.22 -0.55 8.25 8.58 3kf3B1 ILE 235 HA -0.16 0.08 0.77 -0.75 4.18 4.11 3kf3B1 ILE 235 HB 0.01 0.00 -0.34 -0.04 1.89 1.52 3kf3B1 ILE 235 HG12 -0.09 0.17 -0.07 -0.04 1.49 1.46 3kf3B1 ILE 235 HG13 -0.12 -0.07 0.13 -0.04 1.21 1.11 3kf3B1 ILE 235 HG23 0.19 0.02 -0.21 -0.04 0.93 0.89 3kf3B1 ILE 235 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 3kf3B1 GLU 236 H -0.67 0.15 0.13 -0.55 8.60 7.67 3kf3B1 GLU 236 HA -0.93 0.17 0.72 -0.75 4.29 3.50 3kf3B1 GLU 236 HB2 -1.70 -0.07 0.08 -0.04 2.09 0.35 3kf3B1 GLU 236 HB3 -0.53 0.03 0.08 -0.04 1.99 1.52 3kf3B1 GLU 236 HG2 -0.47 0.06 -0.21 -0.04 2.34 1.67 3kf3B1 GLU 236 HG3 -1.41 -0.04 -0.20 -0.04 2.34 0.65 3kf3B1 VAL 237 H -0.22 0.82 0.37 -0.55 8.24 8.66 3kf3B1 VAL 237 HA -0.04 0.22 0.82 -0.75 4.13 4.37 3kf3B1 VAL 237 HB -0.02 -0.05 -0.02 -0.04 2.12 1.99 3kf3B1 VAL 237 HG13 0.06 0.07 -0.32 -0.04 0.97 0.73 3kf3B1 VAL 237 HG23 0.06 0.02 -0.26 -0.04 0.95 0.73 3kf3B1 PRO 238 HA -0.02 0.09 0.56 -0.51 4.44 4.56 3kf3B1 PRO 238 HB2 0.01 0.08 -0.07 -0.04 2.28 2.25 3kf3B1 PRO 238 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 3kf3B1 PRO 238 HG2 0.02 0.05 0.16 -0.04 2.03 2.22 3kf3B1 PRO 238 HG3 0.02 -0.06 0.11 -0.04 2.03 2.07 3kf3B1 PRO 238 HD2 0.03 0.23 0.28 -0.04 3.68 4.17 3kf3B1 PRO 238 HD3 -0.01 0.15 0.19 -0.04 3.65 3.93 3kf3B1 ILE 239 H -0.00 0.61 0.33 -0.55 8.25 8.64 3kf3B1 ILE 239 HA -0.02 0.11 0.84 -0.75 4.18 4.35 3kf3B1 ILE 239 HB 0.03 -0.01 -0.04 -0.04 1.89 1.83 3kf3B1 ILE 239 HG12 -0.07 -0.01 -0.15 -0.04 1.49 1.23 3kf3B1 ILE 239 HG13 -0.01 -0.04 -0.19 -0.04 1.21 0.92 3kf3B1 ILE 239 HG23 0.04 0.05 -0.16 -0.04 0.93 0.81 3kf3B1 ILE 239 HD13 0.04 -0.03 -0.23 -0.04 0.88 0.62 3kf3B1 GLU 240 H -0.00 0.65 0.31 -0.55 8.60 9.01 3kf3B1 GLU 240 HA 0.01 0.00 0.36 -0.75 4.29 3.91 3kf3B1 GLU 240 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 3kf3B1 GLU 240 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 3kf3B1 GLU 240 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3kf3B1 GLU 240 HG3 -0.01 0.14 -0.00 -0.04 2.34 2.43 3kf3B1 ASN 241 H 0.01 0.10 0.18 -0.55 8.53 8.27 3kf3B1 ASN 241 HA 0.02 -0.01 0.35 -0.75 4.76 4.36 3kf3B1 ASN 241 HB2 0.04 0.14 -0.03 -0.04 2.88 2.99 3kf3B1 ASN 241 HB3 0.02 -0.03 0.20 -0.04 2.79 2.95 3kf3B1 ASN 241 HD21 0.02 0.01 -0.03 -0.04 7.03 6.98 3kf3B1 ASN 241 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 3kf3B1 SER 242 H 0.02 0.32 -0.06 -0.55 8.46 8.20 3kf3B1 SER 242 HA 0.03 0.07 0.60 -0.75 4.49 4.43 3kf3B1 SER 242 HB2 0.05 -0.13 0.15 -0.04 3.95 3.97 3kf3B1 SER 242 HB3 0.06 0.18 -0.33 -0.04 3.93 3.80 3kf3B1 ASP 243 H 0.03 0.13 0.16 -0.55 8.40 8.18 3kf3B1 ASP 243 HA 0.02 0.19 0.77 -0.75 4.63 4.87 3kf3B1 ASP 243 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 3kf3B1 ASP 243 HB3 0.03 0.01 0.15 -0.04 2.70 2.84 3kf3B1 LYS 244 H 0.04 0.02 -0.17 -0.55 8.42 7.75 3kf3B1 LYS 244 HA 0.04 0.16 0.65 -0.75 4.32 4.41 3kf3B1 LYS 244 HB2 0.06 -0.00 0.04 -0.04 1.87 1.93 3kf3B1 LYS 244 HB3 0.06 0.07 0.07 -0.04 1.79 1.95 3kf3B1 LYS 244 HG2 0.05 -0.11 -0.06 -0.04 1.46 1.29 3kf3B1 LYS 244 HG3 0.06 0.03 0.01 -0.04 1.46 1.51 3kf3B1 LYS 244 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 3kf3B1 LYS 244 HD3 0.05 0.02 0.09 -0.04 1.68 1.80 3kf3B1 LYS 244 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 3kf3B1 LYS 244 HE3 0.04 -0.01 -0.15 -0.04 2.99 2.83 3kf3B1 SER 245 H 0.03 0.27 0.24 -0.55 8.46 8.45 3kf3B1 SER 245 HA -0.02 0.11 0.75 -0.75 4.49 4.57 3kf3B1 SER 245 HB2 -0.12 0.10 -0.22 -0.04 3.95 3.68 3kf3B1 SER 245 HB3 -0.04 0.04 -0.34 -0.04 3.93 3.54 3kf3B1 LYS 246 H -0.06 0.62 0.28 -0.55 8.42 8.71 3kf3B1 LYS 246 HA 0.10 0.15 0.79 -0.75 4.32 4.60 3kf3B1 LYS 246 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.84 3kf3B1 LYS 246 HB3 0.13 0.11 0.14 -0.04 1.79 2.13 3kf3B1 LYS 246 HG2 0.04 -0.05 -0.38 -0.04 1.46 1.03 3kf3B1 LYS 246 HG3 0.04 -0.04 -0.09 -0.04 1.46 1.34 3kf3B1 LYS 246 HD2 0.12 0.03 0.07 -0.04 1.69 1.87 3kf3B1 LYS 246 HD3 0.12 0.07 0.18 -0.04 1.68 2.00 3kf3B1 LYS 246 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 3kf3B1 LYS 246 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.94 3kf3B1 TRP 247 H 0.43 0.49 0.28 -0.55 7.97 8.62 3kf3B1 TRP 247 HA 0.09 0.18 0.77 -0.75 4.62 4.90 3kf3B1 TRP 247 HB2 0.30 -0.03 -0.25 -0.04 3.23 3.21 3kf3B1 TRP 247 HB3 0.20 0.01 -0.26 -0.04 3.23 3.14 3kf3B1 TRP 247 HD1 0.18 0.02 0.10 -0.04 7.22 7.48 3kf3B1 TRP 247 HE1 0.23 0.06 -0.01 -0.04 10.20 10.44 3kf3B1 TRP 247 HE3 -0.13 0.03 -0.38 -0.04 7.59 7.06 3kf3B1 TRP 247 HZ2 0.41 -0.02 -0.04 -0.04 7.44 7.74 3kf3B1 TRP 247 HZ3 -0.60 0.15 -0.24 -0.04 7.13 6.40 3kf3B1 TRP 247 HH2 0.36 0.02 -0.05 -0.04 7.19 7.47 3kf3B1 VAL 248 H 0.13 0.63 0.25 -0.55 8.24 8.71 3kf3B1 VAL 248 HA 0.09 0.32 1.06 -0.75 4.13 4.84 3kf3B1 VAL 248 HB -0.10 -0.01 0.03 -0.04 2.12 2.01 3kf3B1 VAL 248 HG13 -0.65 0.01 -0.26 -0.04 0.97 0.03 3kf3B1 VAL 248 HG23 -0.00 0.01 -0.26 -0.04 0.95 0.65 3kf3B1 MET 249 H -0.20 0.50 0.21 -0.55 8.47 8.42 3kf3B1 MET 249 HA -0.21 0.30 1.04 -0.75 4.52 4.90 3kf3B1 MET 249 HB2 -1.49 -0.09 -0.03 -0.04 2.15 0.50 3kf3B1 MET 249 HB3 -0.32 -0.06 0.09 -0.04 2.03 1.70 3kf3B1 MET 249 HG2 -0.22 -0.06 -0.12 -0.04 2.63 2.19 3kf3B1 MET 249 HG3 0.05 0.15 -0.22 -0.04 2.56 2.50 3kf3B1 MET 249 HE3 -0.43 -0.03 -0.14 -0.04 2.10 1.47 3kf3B1 PHE 250 H 0.22 0.65 0.32 -0.55 8.34 8.97 3kf3B1 PHE 250 HA 0.15 0.26 1.02 -0.75 4.62 5.30 3kf3B1 PHE 250 HB2 0.15 -0.08 0.06 -0.04 3.15 3.24 3kf3B1 PHE 250 HB3 0.20 0.03 0.01 -0.04 3.06 3.26 3kf3B1 PHE 250 HD2 0.04 -0.00 -0.19 -0.04 7.28 7.08 3kf3B1 PHE 250 HE2 -0.21 0.01 -0.20 -0.04 7.38 6.94 3kf3B1 PHE 250 HZ -0.24 0.02 -0.21 -0.04 7.32 6.85 3kf3B1 LEU 251 H 0.28 0.54 0.32 -0.55 8.37 8.97 3kf3B1 LEU 251 HA 0.14 0.17 0.79 -0.75 4.35 4.69 3kf3B1 LEU 251 HB2 0.20 0.02 -0.27 -0.04 1.64 1.55 3kf3B1 LEU 251 HB3 0.23 -0.06 -0.08 -0.04 1.64 1.69 3kf3B1 LEU 251 HG -0.04 0.04 -0.31 -0.04 1.64 1.29 3kf3B1 LEU 251 HD13 -0.27 0.01 0.06 -0.04 0.93 0.69 3kf3B1 LEU 251 HD23 -0.49 -0.02 -0.13 -0.04 0.89 0.21 3kf3B1 ALA 252 H 0.10 0.60 0.20 -0.55 8.40 8.76 3kf3B1 ALA 252 HA 0.22 0.18 1.11 -0.75 4.34 5.09 3kf3B1 ALA 252 HB3 -0.20 -0.05 0.01 -0.04 1.41 1.13 3kf3B1 ILE 253 H 0.46 0.65 0.44 -0.55 8.25 9.25 3kf3B1 ILE 253 HA 0.34 0.29 0.86 -0.75 4.18 4.91 3kf3B1 ILE 253 HB 0.34 0.03 -0.01 -0.04 1.89 2.20 3kf3B1 ILE 253 HG12 0.35 -0.00 -0.06 -0.04 1.49 1.74 3kf3B1 ILE 253 HG13 0.29 -0.15 0.06 -0.04 1.21 1.37 3kf3B1 ILE 253 HG23 0.32 0.07 -0.13 -0.04 0.93 1.15 3kf3B1 ILE 253 HD13 0.44 0.02 -0.34 -0.04 0.88 0.95 3kf3B1 ASN 254 H 0.25 0.44 0.18 -0.55 8.53 8.85 3kf3B1 ASN 254 HA 0.07 0.09 0.48 -0.75 4.76 4.64 3kf3B1 ASN 254 HB2 -0.22 0.01 -0.04 -0.04 2.88 2.59 3kf3B1 ASN 254 HB3 0.15 -0.00 -0.07 -0.04 2.79 2.83 3kf3B1 ASN 254 HD21 -0.30 -0.01 -0.12 -0.04 7.03 6.56 3kf3B1 ASN 254 HD22 -0.28 0.03 -0.21 -0.04 7.74 7.24 3kf3B1 PRO 255 HA 0.01 0.17 0.31 -0.51 4.44 4.42 3kf3B1 PRO 255 HB2 -0.01 -0.05 0.21 -0.04 2.28 2.39 3kf3B1 PRO 255 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 3kf3B1 PRO 255 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 3kf3B1 PRO 255 HG3 -0.05 0.07 0.07 -0.04 2.03 2.07 3kf3B1 PRO 255 HD2 -0.00 0.15 0.48 -0.04 3.68 4.27 3kf3B1 PRO 255 HD3 -0.09 0.09 -0.04 -0.04 3.65 3.58 3kf3B1 GLY 256 H 0.05 0.02 0.25 -0.55 8.43 8.21 3kf3B1 GLY 256 HA2 0.12 0.05 0.31 -0.51 4.01 3.98 3kf3B1 GLY 256 HA3 0.17 0.05 0.62 -0.51 4.01 4.34 3kf3B1 SER 257 H 0.06 0.47 -0.05 -0.55 8.46 8.39 3kf3B1 SER 257 HA 0.01 0.16 0.46 -0.75 4.49 4.37 3kf3B1 SER 257 HB2 -0.03 0.09 -0.34 -0.04 3.95 3.63 3kf3B1 SER 257 HB3 -0.05 -0.13 -0.70 -0.04 3.93 3.02 3kf3B1 PRO 258 HA -0.01 0.11 0.43 -0.51 4.44 4.46 3kf3B1 PRO 258 HB2 -0.12 0.05 0.02 -0.04 2.28 2.19 3kf3B1 PRO 258 HB3 -0.28 0.02 0.11 -0.04 2.02 1.83 3kf3B1 PRO 258 HG2 -0.47 0.06 0.00 -0.04 2.03 1.58 3kf3B1 PRO 258 HG3 -0.37 0.03 0.04 -0.04 2.03 1.69 3kf3B1 PRO 258 HD2 -0.56 0.09 0.14 -0.04 3.68 3.31 3kf3B1 PRO 258 HD3 -1.02 0.16 0.16 -0.04 3.65 2.90 3kf3B1 LEU 259 H -0.21 0.05 -0.51 -0.55 8.37 7.15 3kf3B1 LEU 259 HA -0.05 0.16 0.73 -0.75 4.35 4.43 3kf3B1 LEU 259 HB2 -0.17 -0.01 -0.05 -0.04 1.64 1.37 3kf3B1 LEU 259 HB3 -0.07 0.04 0.05 -0.04 1.64 1.62 3kf3B1 LEU 259 HG -0.07 0.00 0.01 -0.04 1.64 1.55 3kf3B1 LEU 259 HD13 -0.26 -0.03 -0.13 -0.04 0.93 0.47 3kf3B1 LEU 259 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.68 3kf3B1 GLY 260 H -0.03 0.38 -0.52 -0.55 8.43 7.72 3kf3B1 GLY 260 HA2 0.04 -0.06 0.36 -0.51 4.01 3.85 3kf3B1 GLY 260 HA3 0.07 0.21 0.71 -0.51 4.01 4.49 3kf3B1 GLY 261 H -0.00 0.05 0.21 -0.55 8.43 8.14 3kf3B1 GLY 261 HA2 -0.05 -0.04 0.44 -0.51 4.01 3.85 3kf3B1 GLY 261 HA3 -0.08 0.08 0.63 -0.51 4.01 4.12 3kf3B1 SER 262 H -0.15 0.22 0.36 -0.55 8.46 8.36 3kf3B1 SER 262 HA -0.12 0.37 0.99 -0.75 4.49 4.98 3kf3B1 SER 262 HB2 -1.47 0.07 0.07 -0.04 3.95 2.58 3kf3B1 SER 262 HB3 -0.45 -0.08 0.10 -0.04 3.93 3.46 3kf3B1 ILE 263 H 0.24 0.54 0.45 -0.55 8.25 8.93 3kf3B1 ILE 263 HA 0.19 0.21 0.73 -0.75 4.18 4.55 3kf3B1 ILE 263 HB -0.12 -0.00 -0.33 -0.04 1.89 1.40 3kf3B1 ILE 263 HG12 -0.02 0.02 0.22 -0.04 1.49 1.68 3kf3B1 ILE 263 HG13 -0.03 0.15 0.29 -0.04 1.21 1.57 3kf3B1 ILE 263 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 3kf3B1 ILE 263 HD13 -0.75 -0.01 0.05 -0.04 0.88 0.12 3kf3B1 ASN 264 H 0.29 0.28 0.36 -0.55 8.53 8.91 3kf3B1 ASN 264 HA 0.29 0.29 1.26 -0.75 4.76 5.85 3kf3B1 ASN 264 HB2 0.39 0.08 0.18 -0.04 2.88 3.49 3kf3B1 ASN 264 HB3 0.31 0.01 0.01 -0.04 2.79 3.07 3kf3B1 ASN 264 HD21 0.16 0.07 -0.10 -0.04 7.03 7.13 3kf3B1 ASN 264 HD22 0.28 0.13 -0.07 -0.04 7.74 8.04 3kf3B1 GLN 265 H 0.25 0.82 0.49 -0.55 8.47 9.49 3kf3B1 GLN 265 HA 0.17 0.06 1.16 -0.75 4.36 5.00 3kf3B1 GLN 265 HB2 -0.34 0.09 0.21 -0.04 2.15 2.08 3kf3B1 GLN 265 HB3 0.21 -0.07 -0.07 -0.04 2.02 2.05 3kf3B1 GLN 265 HG2 0.15 0.18 0.07 -0.04 2.40 2.75 3kf3B1 GLN 265 HG3 -0.19 -0.00 -0.20 -0.04 2.39 1.95 3kf3B1 GLN 265 HE21 0.36 0.57 0.08 -0.04 6.97 7.94 3kf3B1 GLN 265 HE22 0.25 -0.01 -0.13 -0.04 7.69 7.76 3kf3B1 TYR 266 H -0.45 0.61 0.38 -0.55 8.29 8.27 3kf3B1 TYR 266 HA -0.28 0.31 0.93 -0.75 4.56 4.77 3kf3B1 TYR 266 HB2 -0.55 0.01 -0.02 -0.04 3.06 2.46 3kf3B1 TYR 266 HB3 -0.21 -0.04 -0.28 -0.04 2.98 2.41 3kf3B1 TYR 266 HD2 -0.09 -0.05 -0.42 -0.04 7.15 6.54 3kf3B1 TYR 266 HE2 -0.02 0.12 -0.16 -0.04 6.85 6.74 3kf3B1 PHE 267 H 0.09 0.56 0.32 -0.55 8.34 8.75 3kf3B1 PHE 267 HA 0.02 0.16 0.85 -0.75 4.62 4.90 3kf3B1 PHE 267 HB2 0.19 -0.10 0.00 -0.04 3.15 3.20 3kf3B1 PHE 267 HB3 0.36 0.01 0.01 -0.04 3.06 3.40 3kf3B1 PHE 267 HD2 0.15 0.09 -0.10 -0.04 7.28 7.37 3kf3B1 PHE 267 HE2 0.11 -0.03 -0.27 -0.04 7.38 7.14 3kf3B1 PHE 267 HZ 0.10 0.13 -0.38 -0.04 7.32 7.13 3kf3B1 VAL 268 H 0.26 0.19 0.20 -0.55 8.24 8.34 3kf3B1 VAL 268 HA 0.28 0.28 0.98 -0.75 4.13 4.91 3kf3B1 VAL 268 HB 0.15 -0.05 0.14 -0.04 2.12 2.31 3kf3B1 VAL 268 HG13 0.11 0.01 -0.10 -0.04 0.97 0.94 3kf3B1 VAL 268 HG23 0.23 0.02 -0.18 -0.04 0.95 0.98 3kf3B1 GLY 269 H 0.35 0.79 0.29 -0.55 8.43 9.32 3kf3B1 GLY 269 HA2 0.05 0.02 0.49 -0.51 4.01 4.05 3kf3B1 GLY 269 HA3 -0.23 0.10 0.50 -0.51 4.01 3.87 3kf3B1 ASP 270 H -0.25 0.61 0.28 -0.55 8.40 8.50 3kf3B1 ASP 270 HA 0.42 0.07 0.98 -0.75 4.63 5.35 3kf3B1 ASP 270 HB2 0.10 0.04 -0.10 -0.04 2.71 2.70 3kf3B1 ASP 270 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 3kf3B1 PHE 271 H 0.01 0.30 0.19 -0.55 8.34 8.29 3kf3B1 PHE 271 HA -0.23 0.32 0.89 -0.75 4.62 4.85 3kf3B1 PHE 271 HB2 -0.39 0.05 -0.30 -0.04 3.15 2.47 3kf3B1 PHE 271 HB3 -2.27 0.01 -0.05 -0.04 3.06 0.71 3kf3B1 PHE 271 HD2 -1.02 0.09 -0.35 -0.04 7.28 5.95 3kf3B1 PHE 271 HE2 -0.47 0.08 -0.37 -0.04 7.38 6.58 3kf3B1 PHE 271 HZ -0.33 0.21 -0.32 -0.04 7.32 6.84 3kf3B1 ASP 272 H -0.69 0.23 0.18 -0.55 8.40 7.57 3kf3B1 ASP 272 HA -0.21 0.24 0.83 -0.75 4.63 4.74 3kf3B1 ASP 272 HB2 -0.03 0.07 0.12 -0.04 2.71 2.84 3kf3B1 ASP 272 HB3 -0.09 0.05 -0.03 -0.04 2.70 2.60 3kf3B1 GLY 273 H -2.78 0.06 -0.14 -0.55 8.43 5.02 3kf3B1 GLY 273 HA2 -1.47 0.01 0.20 -0.51 4.01 2.24 3kf3B1 GLY 273 HA3 -0.92 0.23 0.72 -0.51 4.01 3.52 3kf3B1 PHE 274 H -0.58 -0.16 -0.16 -0.55 8.34 6.88 3kf3B1 PHE 274 HA -0.08 0.27 0.87 -0.75 4.62 4.93 3kf3B1 PHE 274 HB2 -0.14 -0.06 -0.04 -0.04 3.15 2.87 3kf3B1 PHE 274 HB3 -0.07 0.08 -0.07 -0.04 3.06 2.96 3kf3B1 PHE 274 HD2 -0.12 -0.02 -0.15 -0.04 7.28 6.96 3kf3B1 PHE 274 HE2 -0.07 0.02 -0.06 -0.04 7.38 7.22 3kf3B1 PHE 274 HZ -0.07 0.03 -0.04 -0.04 7.32 7.20 3kf3B1 GLN 275 H -0.03 0.01 0.12 -0.55 8.47 8.02 3kf3B1 GLN 275 HA 0.19 0.21 0.69 -0.75 4.36 4.69 3kf3B1 GLN 275 HB2 0.09 0.14 -0.03 -0.04 2.15 2.30 3kf3B1 GLN 275 HB3 0.09 0.11 -0.09 -0.04 2.02 2.08 3kf3B1 GLN 275 HG2 0.04 -0.11 -0.04 -0.04 2.40 2.24 3kf3B1 GLN 275 HG3 0.01 -0.02 -0.13 -0.04 2.39 2.20 3kf3B1 GLN 275 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.91 3kf3B1 GLN 275 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 3kf3B1 PHE 276 H 0.23 0.22 0.04 -0.55 8.34 8.27 3kf3B1 PHE 276 HA 0.08 0.20 0.91 -0.75 4.62 5.05 3kf3B1 PHE 276 HB2 -0.17 -0.05 -0.09 -0.04 3.15 2.80 3kf3B1 PHE 276 HB3 -0.36 0.02 0.03 -0.04 3.06 2.71 3kf3B1 PHE 276 HD2 -0.89 -0.02 -0.26 -0.04 7.28 6.07 3kf3B1 PHE 276 HE2 -0.19 0.03 -0.35 -0.04 7.38 6.83 3kf3B1 PHE 276 HZ 0.06 -0.02 -0.65 -0.04 7.32 6.67 3kf3B1 VAL 277 H -0.44 0.70 0.25 -0.55 8.24 8.20 3kf3B1 VAL 277 HA -0.28 0.25 0.94 -0.75 4.13 4.28 3kf3B1 VAL 277 HB -0.14 -0.09 0.12 -0.04 2.12 1.97 3kf3B1 VAL 277 HG13 -0.07 0.04 -0.08 -0.04 0.97 0.82 3kf3B1 VAL 277 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 3kf3B1 PRO 278 HA -0.30 0.04 0.44 -0.51 4.44 4.11 3kf3B1 PRO 278 HB2 0.14 0.30 0.17 -0.04 2.28 2.84 3kf3B1 PRO 278 HB3 0.22 -0.07 0.05 -0.04 2.02 2.17 3kf3B1 PRO 278 HG2 0.12 0.05 0.07 -0.04 2.03 2.22 3kf3B1 PRO 278 HG3 0.40 0.02 0.05 -0.04 2.03 2.46 3kf3B1 PRO 278 HD2 -0.05 0.11 0.22 -0.04 3.68 3.91 3kf3B1 PRO 278 HD3 -0.44 0.15 -0.04 -0.04 3.65 3.27 3kf3B1 ASP 279 H 0.04 0.76 0.57 -0.55 8.40 9.22 3kf3B1 ASP 279 HA 0.02 0.08 0.59 -0.75 4.63 4.56 3kf3B1 ASP 279 HB2 0.07 0.04 0.15 -0.04 2.71 2.94 3kf3B1 ASP 279 HB3 0.06 -0.04 0.07 -0.04 2.70 2.76 3kf3B1 ASP 280 H 0.09 0.18 0.03 -0.55 8.40 8.16 3kf3B1 ASP 280 HA 0.06 0.18 0.56 -0.75 4.63 4.67 3kf3B1 ASP 280 HB2 0.06 -0.12 0.19 -0.04 2.71 2.80 3kf3B1 ASP 280 HB3 0.06 0.13 -0.02 -0.04 2.70 2.82 3kf3B1 SER 281 H 0.07 0.15 0.10 -0.55 8.46 8.23 3kf3B1 SER 281 HA 0.16 0.26 0.94 -0.75 4.49 5.09 3kf3B1 SER 281 HB2 0.07 0.01 0.21 -0.04 3.95 4.21 3kf3B1 SER 281 HB3 0.07 0.04 -0.01 -0.04 3.93 3.99 3kf3B1 GLN 282 H 0.08 0.03 -0.11 -0.55 8.47 7.92 3kf3B1 GLN 282 HA 0.02 0.14 0.72 -0.75 4.36 4.48 3kf3B1 GLN 282 HB2 -0.02 0.06 0.09 -0.04 2.15 2.24 3kf3B1 GLN 282 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 3kf3B1 GLN 282 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.27 3kf3B1 GLN 282 HG3 -0.10 0.06 -0.38 -0.04 2.39 1.93 3kf3B1 GLN 282 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 3kf3B1 GLN 282 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.61 3kf3B1 THR 283 H -0.06 0.16 0.19 -0.55 8.28 8.03 3kf3B1 THR 283 HA -0.25 0.16 0.84 -0.75 4.39 4.38 3kf3B1 THR 283 HB -0.08 0.01 0.15 -0.04 4.32 4.35 3kf3B1 THR 283 HG23 -0.37 -0.00 -0.13 -0.04 1.22 0.68 3kf3B1 ARG 284 H -0.63 0.34 0.27 -0.55 8.46 7.89 3kf3B1 ARG 284 HA -0.41 0.13 0.74 -0.75 4.34 4.05 3kf3B1 ARG 284 HB2 -1.07 0.02 0.04 -0.04 1.90 0.84 3kf3B1 ARG 284 HB3 -0.32 0.11 0.04 -0.04 1.80 1.59 3kf3B1 ARG 284 HG2 -0.15 0.06 0.03 -0.04 1.67 1.57 3kf3B1 ARG 284 HG3 -0.27 -0.11 -0.59 -0.04 1.67 0.67 3kf3B1 ARG 284 HD2 -0.05 0.04 -0.02 -0.04 3.22 3.16 3kf3B1 ARG 284 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.06 3kf3B1 PHE 285 H -0.08 0.17 0.17 -0.55 8.34 8.04 3kf3B1 PHE 285 HA 0.04 0.14 1.07 -0.75 4.62 5.13 3kf3B1 PHE 285 HB2 0.03 -0.02 0.06 -0.04 3.15 3.18 3kf3B1 PHE 285 HB3 0.05 0.12 0.14 -0.04 3.06 3.34 3kf3B1 PHE 285 HD2 0.01 0.09 -0.08 -0.04 7.28 7.26 3kf3B1 PHE 285 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.23 3kf3B1 PHE 285 HZ -0.46 -0.02 -0.02 -0.04 7.32 6.78 3kf3B1 VAL 286 H 0.33 0.61 0.18 -0.55 8.24 8.82 3kf3B1 VAL 286 HA 0.20 0.09 0.33 -0.75 4.13 3.99 3kf3B1 VAL 286 HB 0.20 -0.04 0.01 -0.04 2.12 2.26 3kf3B1 VAL 286 HG13 -0.17 -0.00 -0.20 -0.04 0.97 0.55 3kf3B1 VAL 286 HG23 0.32 -0.02 -0.31 -0.04 0.95 0.91 3kf3B1 ASP 287 H 0.12 0.24 0.03 -0.55 8.40 8.24 3kf3B1 ASP 287 HA -0.14 0.26 0.76 -0.75 4.63 4.75 3kf3B1 ASP 287 HB2 -0.95 0.05 -0.26 -0.04 2.71 1.52 3kf3B1 ASP 287 HB3 -0.21 0.01 0.05 -0.04 2.70 2.52 3kf3B1 ILE 288 H -0.00 0.61 0.30 -0.55 8.25 8.60 3kf3B1 ILE 288 HA -0.01 0.24 0.99 -0.75 4.18 4.65 3kf3B1 ILE 288 HB 0.05 0.01 0.24 -0.04 1.89 2.15 3kf3B1 ILE 288 HG12 0.11 0.06 0.07 -0.04 1.49 1.69 3kf3B1 ILE 288 HG13 0.11 -0.04 -0.05 -0.04 1.21 1.19 3kf3B1 ILE 288 HG23 0.15 -0.00 -0.05 -0.04 0.93 0.99 3kf3B1 ILE 288 HD13 0.13 0.02 0.08 -0.04 0.88 1.07 3kf3B1 GLY 289 H -0.03 -0.06 -0.20 -0.55 8.43 7.58 3kf3B1 GLY 289 HA2 -0.00 0.18 0.71 -0.51 4.01 4.39 3kf3B1 GLY 289 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 3kf3B1 LYS 290 H -0.01 0.15 0.15 -0.55 8.42 8.15 3kf3B1 LYS 290 HA -0.03 0.18 0.54 -0.75 4.32 4.26 3kf3B1 LYS 290 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 3kf3B1 LYS 290 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 3kf3B1 LYS 290 HG2 0.22 -0.06 0.08 -0.04 1.46 1.66 3kf3B1 LYS 290 HG3 0.02 -0.02 0.18 -0.04 1.46 1.59 3kf3B1 LYS 290 HD2 0.01 0.08 0.07 -0.04 1.69 1.81 3kf3B1 LYS 290 HD3 0.00 -0.04 0.08 -0.04 1.68 1.69 3kf3B1 LYS 290 HE2 0.11 -0.14 0.21 -0.04 2.99 3.13 3kf3B1 LYS 290 HE3 0.29 -0.08 0.18 -0.04 2.99 3.35 3kf3B1 ASP 291 H 0.01 0.41 -0.21 -0.55 8.40 8.06 3kf3B1 ASP 291 HA -0.15 0.26 0.37 -0.75 4.63 4.35 3kf3B1 ASP 291 HB2 -0.01 -0.01 -0.12 -0.04 2.71 2.53 3kf3B1 ASP 291 HB3 -0.10 0.08 -0.42 -0.04 2.70 2.21 3kf3B1 PHE 292 H 0.08 0.33 -0.20 -0.55 8.34 8.00 3kf3B1 PHE 292 HA -0.01 0.15 0.57 -0.75 4.62 4.58 3kf3B1 PHE 292 HB2 -0.01 -0.02 -0.23 -0.04 3.15 2.84 3kf3B1 PHE 292 HB3 0.02 0.00 0.07 -0.04 3.06 3.11 3kf3B1 PHE 292 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.17 3kf3B1 PHE 292 HE2 -0.02 0.02 -0.17 -0.04 7.38 7.17 3kf3B1 PHE 292 HZ 0.19 0.04 -0.26 -0.04 7.32 7.25 3kf3B1 TYR 293 H -0.13 0.68 0.18 -0.55 8.29 8.47 3kf3B1 TYR 293 HA 0.06 0.10 0.91 -0.75 4.56 4.88 3kf3B1 TYR 293 HB2 -0.10 0.10 -0.20 -0.04 3.06 2.81 3kf3B1 TYR 293 HB3 -0.05 0.04 -0.03 -0.04 2.98 2.90 3kf3B1 TYR 293 HD2 0.37 0.03 -0.12 -0.04 7.15 7.39 3kf3B1 TYR 293 HE2 0.41 0.06 0.01 -0.04 6.85 7.29 3kf3B1 ALA 294 H -0.76 0.15 0.12 -0.55 8.40 7.36 3kf3B1 ALA 294 HA -0.33 0.08 0.33 -0.75 4.34 3.67 3kf3B1 ALA 294 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 3kf3B1 PHE 295 H 0.01 -0.05 -0.12 -0.55 8.34 7.62 3kf3B1 PHE 295 HA -0.27 0.21 0.44 -0.75 4.62 4.25 3kf3B1 PHE 295 HB2 -0.15 -0.06 -0.14 -0.04 3.15 2.76 3kf3B1 PHE 295 HB3 -0.10 -0.04 -0.03 -0.04 3.06 2.84 3kf3B1 PHE 295 HD2 -0.35 -0.05 -0.37 -0.04 7.28 6.46 3kf3B1 PHE 295 HE2 -0.91 -0.01 -0.36 -0.04 7.38 6.06 3kf3B1 PHE 295 HZ -1.10 0.01 -0.31 -0.04 7.32 5.88 3kf3B1 GLN 296 H -0.79 0.63 0.37 -0.55 8.47 8.13 3kf3B1 GLN 296 HA -0.53 0.07 0.55 -0.75 4.36 3.69 3kf3B1 GLN 296 HB2 -0.27 0.13 -0.07 -0.04 2.15 1.90 3kf3B1 GLN 296 HB3 -0.38 -0.04 0.01 -0.04 2.02 1.57 3kf3B1 GLN 296 HG2 -0.26 0.24 -0.01 -0.04 2.40 2.33 3kf3B1 GLN 296 HG3 -0.18 -0.06 0.14 -0.04 2.39 2.25 3kf3B1 GLN 296 HE21 -0.12 0.24 0.20 -0.04 6.97 7.26 3kf3B1 GLN 296 HE22 -0.13 0.04 0.03 -0.04 7.69 7.58 3kf3B1 THR 297 H -0.39 0.11 0.11 -0.55 8.28 7.57 3kf3B1 THR 297 HA -0.32 0.15 1.04 -0.75 4.39 4.51 3kf3B1 THR 297 HB 0.01 0.14 0.11 -0.04 4.32 4.53 3kf3B1 THR 297 HG23 -0.23 -0.02 -0.18 -0.04 1.22 0.75 3kf3B1 PHE 298 H 0.32 0.58 0.29 -0.55 8.34 8.96 3kf3B1 PHE 298 HA 0.19 0.10 0.52 -0.75 4.62 4.67 3kf3B1 PHE 298 HB2 0.27 -0.03 0.03 -0.04 3.15 3.37 3kf3B1 PHE 298 HB3 0.45 0.05 -0.18 -0.04 3.06 3.34 3kf3B1 PHE 298 HD2 0.26 0.02 -0.27 -0.04 7.28 7.24 3kf3B1 PHE 298 HE2 0.18 0.05 -0.17 -0.04 7.38 7.40 3kf3B1 PHE 298 HZ 0.16 0.01 -0.14 -0.04 7.32 7.31 3kf3B1 SER 299 H 0.38 0.64 0.28 -0.55 8.46 9.21 3kf3B1 SER 299 HA 0.29 0.08 0.84 -0.75 4.49 4.94 3kf3B1 SER 299 HB2 0.37 -0.01 0.25 -0.04 3.95 4.51 3kf3B1 SER 299 HB3 0.31 -0.17 0.23 -0.04 3.93 4.26 3kf3B1 GLU 300 H 0.28 0.14 0.23 -0.55 8.60 8.70 3kf3B1 GLU 300 HA 0.23 0.00 0.34 -0.75 4.29 4.11 3kf3B1 GLU 300 HB2 0.32 0.15 0.27 -0.04 2.09 2.79 3kf3B1 GLU 300 HB3 0.25 -0.05 0.23 -0.04 1.99 2.39 3kf3B1 GLU 300 HG2 0.35 -0.05 -0.40 -0.04 2.34 2.20 3kf3B1 GLU 300 HG3 0.27 0.08 0.00 -0.04 2.34 2.65 3kf3B1 VAL 301 H 0.23 0.12 -0.26 -0.55 8.24 7.78 3kf3B1 VAL 301 HA 0.07 0.10 0.65 -0.75 4.13 4.20 3kf3B1 VAL 301 HB 0.18 0.03 0.04 -0.04 2.12 2.32 3kf3B1 VAL 301 HG13 0.14 -0.03 -0.47 -0.04 0.97 0.56 3kf3B1 VAL 301 HG23 0.41 -0.02 -0.19 -0.04 0.95 1.11 3kf3B1 GLU 302 H -0.06 0.19 0.12 -0.55 8.60 8.29 3kf3B1 GLU 302 HA -0.12 0.08 0.81 -0.75 4.29 4.31 3kf3B1 GLU 302 HB2 -0.13 0.01 0.07 -0.04 2.09 2.01 3kf3B1 GLU 302 HB3 -0.47 0.03 0.02 -0.04 1.99 1.53 3kf3B1 GLU 302 HG2 -0.21 -0.01 0.02 -0.04 2.34 2.10 3kf3B1 GLU 302 HG3 -0.56 -0.02 0.03 -0.04 2.34 1.75 3kf3B1 HIS 303 H -0.14 0.06 0.07 -0.55 8.41 7.86 3kf3B1 HIS 303 HA 0.02 -0.05 0.37 -0.75 4.63 4.22 3kf3B1 HIS 303 HB2 0.01 0.19 0.32 -0.04 3.26 3.74 3kf3B1 HIS 303 HB3 0.01 -0.02 0.06 -0.04 3.20 3.20 3kf3B1 HIS 303 HD2 0.00 0.06 -0.11 -0.04 6.97 6.88 3kf3B1 HIS 303 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 3kf3B1 GLY 304 H 0.07 0.02 0.09 -0.55 8.43 8.06 3kf3B1 GLY 304 HA2 0.05 0.03 0.32 -0.51 4.01 3.91 3kf3B1 GLY 304 HA3 0.07 0.11 0.33 -0.51 4.01 4.01 3kf3B1 VAL 305 H 0.10 0.27 0.22 -0.55 8.24 8.28 3kf3B1 VAL 305 HA 0.13 0.15 0.92 -0.75 4.13 4.57 3kf3B1 VAL 305 HB 0.18 0.10 0.18 -0.04 2.12 2.54 3kf3B1 VAL 305 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.87 3kf3B1 VAL 305 HG23 0.04 -0.04 -0.15 -0.04 0.95 0.76 3kf3B1 LEU 306 H 0.20 0.23 0.22 -0.55 8.37 8.47 3kf3B1 LEU 306 HA 0.25 0.44 1.08 -0.75 4.35 5.36 3kf3B1 LEU 306 HB2 0.12 -0.04 0.05 -0.04 1.64 1.72 3kf3B1 LEU 306 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.54 3kf3B1 LEU 306 HG -0.20 -0.01 -0.12 -0.04 1.64 1.27 3kf3B1 LEU 306 HD13 0.01 0.02 -0.18 -0.04 0.93 0.73 3kf3B1 LEU 306 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.42 3kf3B1 GLY 307 H 0.41 0.56 0.39 -0.55 8.43 9.23 3kf3B1 GLY 307 HA2 0.04 0.05 0.71 -0.51 4.01 4.30 3kf3B1 GLY 307 HA3 -0.19 0.04 0.34 -0.51 4.01 3.69 3kf3B1 LEU 308 H -0.33 0.60 0.36 -0.55 8.37 8.45 3kf3B1 LEU 308 HA 0.32 0.13 0.48 -0.75 4.35 4.52 3kf3B1 LEU 308 HB2 0.08 0.04 0.03 -0.04 1.64 1.74 3kf3B1 LEU 308 HB3 0.20 0.07 -0.10 -0.04 1.64 1.77 3kf3B1 LEU 308 HG 0.03 -0.10 -0.17 -0.04 1.64 1.36 3kf3B1 LEU 308 HD13 -0.18 0.01 -0.17 -0.04 0.93 0.55 3kf3B1 LEU 308 HD23 0.15 0.01 -0.12 -0.04 0.89 0.89 3kf3B1 ALA 309 H -0.04 0.17 0.13 -0.55 8.40 8.12 3kf3B1 ALA 309 HA -0.19 0.29 0.74 -0.75 4.34 4.43 3kf3B1 ALA 309 HB3 -0.94 0.01 -0.22 -0.04 1.41 0.22 3kf3B1 TRP 310 H 0.05 0.61 0.19 -0.55 7.97 8.28 3kf3B1 TRP 310 HA -0.17 0.18 0.73 -0.75 4.62 4.60 3kf3B1 TRP 310 HB2 -0.16 0.09 -0.17 -0.04 3.23 2.95 3kf3B1 TRP 310 HB3 -0.11 0.05 0.07 -0.04 3.23 3.20 3kf3B1 TRP 310 HD1 -0.25 0.19 -0.16 -0.04 7.22 6.97 3kf3B1 TRP 310 HE1 -0.50 0.09 -0.10 -0.04 10.20 9.65 3kf3B1 TRP 310 HE3 0.06 -0.00 -0.17 -0.04 7.59 7.44 3kf3B1 TRP 310 HZ2 -0.49 0.05 -0.15 -0.04 7.44 6.81 3kf3B1 TRP 310 HZ3 -1.39 -0.06 -0.11 -0.04 7.13 5.53 3kf3B1 TRP 310 HH2 -2.20 -0.05 -0.17 -0.04 7.19 4.73 3kf3B1 ALA 311 H -0.02 0.74 0.19 -0.55 8.40 8.76 3kf3B1 ALA 311 HA -0.17 0.25 0.39 -0.75 4.34 4.05 3kf3B1 ALA 311 HB3 -0.04 -0.02 -0.17 -0.04 1.41 1.14 3kf3B1 SER 312 H -0.99 0.41 -0.29 -0.55 8.46 7.04 3kf3B1 SER 312 HA -0.29 0.10 0.34 -0.75 4.49 3.89 3kf3B1 SER 312 HB2 -0.47 0.13 -0.19 -0.04 3.95 3.39 3kf3B1 SER 312 HB3 -1.32 -0.04 -0.12 -0.04 3.93 2.40 3kf3B1 ASN 313 H -0.52 0.23 0.14 -0.55 8.53 7.83 3kf3B1 ASN 313 HA -0.55 0.17 0.92 -0.75 4.76 4.55 3kf3B1 ASN 313 HB2 -0.29 0.34 -0.07 -0.04 2.88 2.82 3kf3B1 ASN 313 HB3 -1.06 -0.08 0.12 -0.04 2.79 1.73 3kf3B1 ASN 313 HD21 -0.11 0.27 0.36 -0.04 7.03 7.51 3kf3B1 ASN 313 HD22 -0.12 0.54 0.31 -0.04 7.74 8.43 3kf3B1 TRP 314 H -0.19 0.20 0.17 -0.55 7.97 7.60 3kf3B1 TRP 314 HA 0.15 0.07 0.31 -0.75 4.62 4.39 3kf3B1 TRP 314 HB2 -0.15 -0.05 0.11 -0.04 3.23 3.10 3kf3B1 TRP 314 HB3 -0.05 0.07 0.01 -0.04 3.23 3.22 3kf3B1 TRP 314 HD1 -0.19 -0.01 -0.02 -0.04 7.22 6.97 3kf3B1 TRP 314 HE1 0.43 0.00 -0.05 -0.04 10.20 10.53 3kf3B1 TRP 314 HE3 0.17 -0.01 0.05 -0.04 7.59 7.75 3kf3B1 TRP 314 HZ2 -0.06 -0.03 -0.04 -0.04 7.44 7.27 3kf3B1 TRP 314 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 3kf3B1 TRP 314 HH2 0.14 0.00 -0.07 -0.04 7.19 7.22 3kf3B1 GLN 315 H -0.20 0.03 -0.38 -0.55 8.47 7.38 3kf3B1 GLN 315 HA -0.10 0.06 0.42 -0.75 4.36 3.99 3kf3B1 GLN 315 HB2 -0.22 0.04 0.02 -0.04 2.15 1.94 3kf3B1 GLN 315 HB3 0.08 0.07 -0.04 -0.04 2.02 2.09 3kf3B1 GLN 315 HG2 -0.40 0.01 0.05 -0.04 2.40 2.02 3kf3B1 GLN 315 HG3 -0.14 -0.19 0.04 -0.04 2.39 2.07 3kf3B1 GLN 315 HE21 0.16 0.10 0.03 -0.04 6.97 7.22 3kf3B1 GLN 315 HE22 -0.14 -0.05 0.03 -0.04 7.69 7.49 3kf3B1 TYR 316 H -0.47 0.26 -0.08 -0.55 8.29 7.44 3kf3B1 TYR 316 HA 0.20 0.23 0.84 -0.75 4.56 5.07 3kf3B1 TYR 316 HB2 0.34 0.03 0.00 -0.04 3.06 3.39 3kf3B1 TYR 316 HB3 0.35 0.15 -0.20 -0.04 2.98 3.25 3kf3B1 TYR 316 HD2 0.29 0.00 -0.35 -0.04 7.15 7.05 3kf3B1 TYR 316 HE2 0.18 0.08 -0.04 -0.04 6.85 7.03 3kf3B1 ALA 317 H 0.03 0.29 0.07 -0.55 8.40 8.24 3kf3B1 ALA 317 HA 0.19 0.04 0.33 -0.75 4.34 4.13 3kf3B1 ALA 317 HB3 0.26 -0.00 -0.06 -0.04 1.41 1.56 3kf3B1 ASP 318 H 0.29 0.08 -0.29 -0.55 8.40 7.93 3kf3B1 ASP 318 HA 0.44 0.25 0.62 -0.75 4.63 5.19 3kf3B1 ASP 318 HB2 -0.11 0.09 0.24 -0.04 2.71 2.88 3kf3B1 ASP 318 HB3 -0.26 -0.13 0.05 -0.04 2.70 2.32 3kf3B1 GLN 319 H 0.12 0.45 -0.40 -0.55 8.47 8.09 3kf3B1 GLN 319 HA 0.01 0.19 0.95 -0.75 4.36 4.75 3kf3B1 GLN 319 HB2 0.22 0.10 0.03 -0.04 2.15 2.46 3kf3B1 GLN 319 HB3 0.17 -0.05 0.10 -0.04 2.02 2.21 3kf3B1 GLN 319 HG2 0.15 -0.14 -0.27 -0.04 2.40 2.10 3kf3B1 GLN 319 HG3 0.17 -0.06 -0.17 -0.04 2.39 2.29 3kf3B1 GLN 319 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.91 3kf3B1 GLN 319 HE22 0.07 -0.09 -0.17 -0.04 7.69 7.47 3kf3B1 VAL 320 H -0.21 0.13 0.01 -0.55 8.24 7.63 3kf3B1 VAL 320 HA -1.54 0.06 0.33 -0.75 4.13 2.23 3kf3B1 VAL 320 HB -1.78 0.04 -0.00 -0.04 2.12 0.33 3kf3B1 VAL 320 HG13 -0.43 0.01 -0.02 -0.04 0.97 0.49 3kf3B1 VAL 320 HG23 -0.24 0.04 0.08 -0.04 0.95 0.79 3kf3B1 PRO 321 HA -0.28 0.17 0.31 -0.51 4.44 4.12 3kf3B1 PRO 321 HB2 -0.08 -0.03 0.21 -0.04 2.28 2.34 3kf3B1 PRO 321 HB3 -0.15 0.04 0.11 -0.04 2.02 1.97 3kf3B1 PRO 321 HG2 -0.18 0.05 0.04 -0.04 2.03 1.90 3kf3B1 PRO 321 HG3 -0.16 0.02 0.02 -0.04 2.03 1.86 3kf3B1 PRO 321 HD2 -2.13 0.06 0.06 -0.04 3.68 1.63 3kf3B1 PRO 321 HD3 -1.57 0.10 0.14 -0.04 3.65 2.28 3kf3B1 THR 322 H -0.46 0.59 0.01 -0.55 8.28 7.88 3kf3B1 THR 322 HA -0.48 0.08 0.84 -0.75 4.39 4.08 3kf3B1 THR 322 HB -2.48 -0.04 0.01 -0.04 4.32 1.76 3kf3B1 THR 322 HG23 -0.28 -0.02 -0.15 -0.04 1.22 0.73 3kf3B1 ASN 323 H -0.39 0.16 0.19 -0.55 8.53 7.95 3kf3B1 ASN 323 HA -0.12 0.12 0.57 -0.75 4.76 4.58 3kf3B1 ASN 323 HB2 -0.10 0.08 -0.29 -0.04 2.88 2.53 3kf3B1 ASN 323 HB3 -0.02 -0.07 -0.10 -0.04 2.79 2.57 3kf3B1 ASN 323 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 3kf3B1 ASN 323 HD22 0.03 0.65 0.09 -0.04 7.74 8.48 3kf3B1 PRO 324 HA 0.07 0.08 0.36 -0.51 4.44 4.43 3kf3B1 PRO 324 HB2 0.12 -0.04 0.24 -0.04 2.28 2.56 3kf3B1 PRO 324 HB3 0.09 0.08 0.14 -0.04 2.02 2.29 3kf3B1 PRO 324 HG2 0.16 0.25 0.13 -0.04 2.03 2.53 3kf3B1 PRO 324 HG3 0.11 -0.00 0.12 -0.04 2.03 2.21 3kf3B1 PRO 324 HD2 0.39 0.11 0.21 -0.04 3.68 4.35 3kf3B1 PRO 324 HD3 0.18 0.02 0.54 -0.04 3.65 4.35 3kf3B1 TRP 325 H 0.21 0.06 -0.06 -0.55 7.97 7.63 3kf3B1 TRP 325 HA 0.04 0.25 0.88 -0.75 4.62 5.04 3kf3B1 TRP 325 HB2 -0.07 0.12 -0.18 -0.04 3.23 3.07 3kf3B1 TRP 325 HB3 -0.06 0.06 -0.33 -0.04 3.23 2.87 3kf3B1 TRP 325 HD1 -0.17 0.22 -0.45 -0.04 7.22 6.77 3kf3B1 TRP 325 HE1 -0.14 -0.05 -0.32 -0.04 10.20 9.66 3kf3B1 TRP 325 HE3 -0.07 -0.04 -0.34 -0.04 7.59 7.10 3kf3B1 TRP 325 HZ2 -0.12 0.15 -0.13 -0.04 7.44 7.29 3kf3B1 TRP 325 HZ3 -0.12 -0.12 -0.11 -0.04 7.13 6.74 3kf3B1 TRP 325 HH2 -0.17 -0.06 -0.53 -0.04 7.19 6.39 3kf3B1 ARG 326 H 0.09 0.57 0.26 -0.55 8.46 8.84 3kf3B1 ARG 326 HA -0.66 0.06 0.49 -0.75 4.34 3.48 3kf3B1 ARG 326 HB2 0.29 -0.07 0.02 -0.04 1.90 2.10 3kf3B1 ARG 326 HB3 0.08 -0.01 0.02 -0.04 1.80 1.84 3kf3B1 ARG 326 HG2 -0.30 -0.05 0.18 -0.04 1.67 1.45 3kf3B1 ARG 326 HG3 -0.14 0.04 -0.16 -0.04 1.67 1.37 3kf3B1 ARG 326 HD2 0.20 0.25 0.08 -0.04 3.22 3.71 3kf3B1 ARG 326 HD3 0.16 0.05 0.15 -0.04 3.22 3.53 3kf3B1 SER 327 H -0.10 0.09 0.01 -0.55 8.46 7.91 3kf3B1 SER 327 HA 0.05 -0.06 0.34 -0.75 4.49 4.07 3kf3B1 SER 327 HB2 -0.27 0.17 0.45 -0.04 3.95 4.26 3kf3B1 SER 327 HB3 0.19 -0.03 -0.05 -0.04 3.93 4.00 3kf3B1 SER 328 H 0.04 0.12 0.12 -0.55 8.46 8.20 3kf3B1 SER 328 HA -0.11 0.38 0.68 -0.75 4.49 4.68 3kf3B1 SER 328 HB2 -0.05 0.08 -0.09 -0.04 3.95 3.86 3kf3B1 SER 328 HB3 0.01 -0.06 -0.06 -0.04 3.93 3.78 3kf3B1 THR 329 H -0.05 0.40 0.12 -0.55 8.28 8.19 3kf3B1 THR 329 HA 0.04 0.07 0.96 -0.75 4.39 4.70 3kf3B1 THR 329 HB -0.02 0.09 0.13 -0.04 4.32 4.48 3kf3B1 THR 329 HG23 -0.12 -0.01 -0.10 -0.04 1.22 0.94 3kf3B1 SER 330 H 0.05 0.49 0.21 -0.55 8.46 8.66 3kf3B1 SER 330 HA 0.30 0.08 0.66 -0.75 4.49 4.77 3kf3B1 SER 330 HB2 0.35 -0.04 0.08 -0.04 3.95 4.31 3kf3B1 SER 330 HB3 0.21 -0.03 0.03 -0.04 3.93 4.10 3kf3B1 LEU 331 H 0.24 0.03 0.06 -0.55 8.37 8.15 3kf3B1 LEU 331 HA -0.05 0.15 0.63 -0.75 4.35 4.33 3kf3B1 LEU 331 HB2 0.12 -0.09 0.00 -0.04 1.64 1.63 3kf3B1 LEU 331 HB3 -0.03 0.13 0.09 -0.04 1.64 1.80 3kf3B1 LEU 331 HG -0.10 -0.07 0.00 -0.04 1.64 1.43 3kf3B1 LEU 331 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3kf3B1 LEU 331 HD23 -0.47 0.02 -0.02 -0.04 0.89 0.37 3kf3B1 ALA 332 H 0.04 0.20 0.19 -0.55 8.40 8.28 3kf3B1 ALA 332 HA 0.19 0.18 0.62 -0.75 4.34 4.58 3kf3B1 ALA 332 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.37 3kf3B1 ARG 333 H 0.27 0.67 0.39 -0.55 8.46 9.25 3kf3B1 ARG 333 HA -0.05 0.19 0.93 -0.75 4.34 4.66 3kf3B1 ARG 333 HB2 0.27 -0.02 -0.08 -0.04 1.90 2.03 3kf3B1 ARG 333 HB3 -0.28 -0.02 -0.16 -0.04 1.80 1.29 3kf3B1 ARG 333 HG2 0.12 -0.04 -0.39 -0.04 1.67 1.31 3kf3B1 ARG 333 HG3 0.23 0.14 -0.60 -0.04 1.67 1.40 3kf3B1 ARG 333 HD2 0.34 -0.02 -0.21 -0.04 3.22 3.29 3kf3B1 ARG 333 HD3 0.09 0.00 -0.26 -0.04 3.22 3.01 3kf3B1 ASN 334 H -0.20 0.65 0.27 -0.55 8.53 8.71 3kf3B1 ASN 334 HA 0.05 0.25 0.93 -0.75 4.76 5.24 3kf3B1 ASN 334 HB2 -0.10 -0.02 -0.03 -0.04 2.88 2.69 3kf3B1 ASN 334 HB3 -0.13 -0.04 0.08 -0.04 2.79 2.66 3kf3B1 ASN 334 HD21 -0.02 0.00 -0.08 -0.04 7.03 6.89 3kf3B1 ASN 334 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.52 3kf3B1 TYR 335 H 0.22 0.70 0.36 -0.55 8.29 9.02 3kf3B1 TYR 335 HA 0.01 0.37 0.94 -0.75 4.56 5.13 3kf3B1 TYR 335 HB2 0.11 -0.05 0.03 -0.04 3.06 3.11 3kf3B1 TYR 335 HB3 0.09 -0.00 -0.08 -0.04 2.98 2.94 3kf3B1 TYR 335 HD2 0.07 0.09 -0.21 -0.04 7.15 7.07 3kf3B1 TYR 335 HE2 0.08 0.03 -0.20 -0.04 6.85 6.71 3kf3B1 THR 336 H 0.01 0.64 0.36 -0.55 8.28 8.74 3kf3B1 THR 336 HA 0.03 0.21 0.82 -0.75 4.39 4.70 3kf3B1 THR 336 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 3kf3B1 THR 336 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.94 3kf3B1 LEU 337 H -0.01 0.51 0.35 -0.55 8.37 8.67 3kf3B1 LEU 337 HA -0.04 0.34 0.93 -0.75 4.35 4.83 3kf3B1 LEU 337 HB2 -0.05 -0.04 -0.02 -0.04 1.64 1.48 3kf3B1 LEU 337 HB3 -0.11 -0.06 -0.15 -0.04 1.64 1.29 3kf3B1 LEU 337 HG -0.01 0.00 -0.47 -0.04 1.64 1.12 3kf3B1 LEU 337 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.67 3kf3B1 LEU 337 HD23 -0.02 0.01 -0.31 -0.04 0.89 0.53 3kf3B1 ARG 338 H -0.07 0.70 0.31 -0.55 8.46 8.85 3kf3B1 ARG 338 HA -0.04 0.08 0.84 -0.75 4.34 4.46 3kf3B1 ARG 338 HB2 -0.01 -0.02 -0.19 -0.04 1.90 1.64 3kf3B1 ARG 338 HB3 0.00 0.08 -0.06 -0.04 1.80 1.78 3kf3B1 ARG 338 HG2 0.06 0.16 -0.18 -0.04 1.67 1.67 3kf3B1 ARG 338 HG3 0.04 -0.06 0.04 -0.04 1.67 1.64 3kf3B1 ARG 338 HD2 0.03 0.03 -0.12 -0.04 3.22 3.12 3kf3B1 ARG 338 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3kf3B1 TYR 339 H 0.12 0.15 0.10 -0.55 8.29 8.11 3kf3B1 TYR 339 HA 0.01 0.17 0.66 -0.75 4.56 4.65 3kf3B1 TYR 339 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 3kf3B1 TYR 339 HB3 -0.03 -0.00 -0.09 -0.04 2.98 2.81 3kf3B1 TYR 339 HD2 0.00 0.02 -0.15 -0.04 7.15 6.98 3kf3B1 TYR 339 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 3kf3B1 VAL 340 H 0.07 0.62 0.31 -0.55 8.24 8.69 3kf3B1 VAL 340 HA 0.07 0.19 0.91 -0.75 4.13 4.54 3kf3B1 VAL 340 HB 0.09 0.05 0.05 -0.04 2.12 2.27 3kf3B1 VAL 340 HG13 0.05 0.03 -0.28 -0.04 0.97 0.74 3kf3B1 VAL 340 HG23 0.09 0.03 -0.15 -0.04 0.95 0.88 3kf3B1 HIS 341 H 0.17 0.20 0.10 -0.55 8.41 8.33 3kf3B1 HIS 341 HA 0.10 0.16 0.74 -0.75 4.63 4.87 3kf3B1 HIS 341 HB2 0.08 0.03 0.11 -0.04 3.26 3.44 3kf3B1 HIS 341 HB3 0.11 0.07 -0.07 -0.04 3.20 3.26 3kf3B1 HIS 341 HD2 0.08 0.01 -0.47 -0.04 6.97 6.55 3kf3B1 HIS 341 HE1 0.06 -0.04 -0.07 -0.04 7.75 7.65 3kf3B1 THR 342 H 0.14 0.34 0.38 -0.55 8.28 8.60 3kf3B1 THR 342 HA 0.19 0.16 0.83 -0.75 4.39 4.82 3kf3B1 THR 342 HB 0.13 -0.02 0.09 -0.04 4.32 4.47 3kf3B1 THR 342 HG23 0.11 0.03 -0.02 -0.04 1.22 1.29 3kf3B1 ASN 343 H 0.20 0.31 0.22 -0.55 8.53 8.71 3kf3B1 ASN 343 HA 0.21 0.20 0.21 -0.75 4.76 4.62 3kf3B1 ASN 343 HB2 0.11 -0.09 0.22 -0.04 2.88 3.07 3kf3B1 ASN 343 HB3 0.11 0.18 0.13 -0.04 2.79 3.16 3kf3B1 ASN 343 HD21 0.07 0.01 -0.02 -0.04 7.03 7.04 3kf3B1 ASN 343 HD22 0.07 0.10 -0.05 -0.04 7.74 7.81 3kf3B1 ALA 344 H 0.11 0.17 0.12 -0.55 8.40 8.26 3kf3B1 ALA 344 HA -0.02 0.15 0.31 -0.75 4.34 4.03 3kf3B1 ALA 344 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3kf3B1 GLU 345 H 0.11 -0.04 -0.24 -0.55 8.60 7.88 3kf3B1 GLU 345 HA 0.10 0.19 0.66 -0.75 4.29 4.48 3kf3B1 GLU 345 HB2 0.07 -0.07 0.07 -0.04 2.09 2.12 3kf3B1 GLU 345 HB3 0.07 0.03 -0.09 -0.04 1.99 1.96 3kf3B1 GLU 345 HG2 0.04 0.02 -0.02 -0.04 2.34 2.35 3kf3B1 GLU 345 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 3kf3B1 THR 346 H 0.20 0.05 -0.14 -0.55 8.28 7.83 3kf3B1 THR 346 HA 0.07 0.19 0.72 -0.75 4.39 4.62 3kf3B1 THR 346 HB 0.09 -0.09 0.04 -0.04 4.32 4.32 3kf3B1 THR 346 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 3kf3B1 LYS 347 H -0.04 0.17 0.16 -0.55 8.42 8.16 3kf3B1 LYS 347 HA -0.07 0.29 0.84 -0.75 4.32 4.62 3kf3B1 LYS 347 HB2 -0.06 -0.04 -0.01 -0.04 1.87 1.72 3kf3B1 LYS 347 HB3 0.04 -0.02 -0.22 -0.04 1.79 1.55 3kf3B1 LYS 347 HG2 -0.68 0.01 -0.39 -0.04 1.46 0.36 3kf3B1 LYS 347 HG3 -0.59 -0.00 -0.19 -0.04 1.46 0.64 3kf3B1 LYS 347 HD2 -0.13 -0.04 -0.11 -0.04 1.69 1.37 3kf3B1 LYS 347 HD3 -0.07 0.08 -0.23 -0.04 1.68 1.42 3kf3B1 LYS 347 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.86 3kf3B1 LYS 347 HE3 -0.17 0.02 -0.09 -0.04 2.99 2.71 3kf3B1 GLN 348 H 0.07 0.76 0.32 -0.55 8.47 9.08 3kf3B1 GLN 348 HA 0.11 0.10 0.79 -0.75 4.36 4.61 3kf3B1 GLN 348 HB2 0.08 0.05 0.05 -0.04 2.15 2.28 3kf3B1 GLN 348 HB3 0.06 0.07 -0.04 -0.04 2.02 2.07 3kf3B1 GLN 348 HG2 0.07 -0.08 -0.37 -0.04 2.40 1.98 3kf3B1 GLN 348 HG3 0.07 0.01 -0.06 -0.04 2.39 2.36 3kf3B1 GLN 348 HE21 0.06 -0.04 0.01 -0.04 6.97 6.96 3kf3B1 GLN 348 HE22 0.07 0.08 -0.15 -0.04 7.69 7.64 3kf3B1 LEU 349 H 0.06 0.11 0.08 -0.55 8.37 8.08 3kf3B1 LEU 349 HA -0.40 0.10 0.50 -0.75 4.35 3.81 3kf3B1 LEU 349 HB2 -0.13 -0.03 0.11 -0.04 1.64 1.55 3kf3B1 LEU 349 HB3 -0.09 -0.00 0.02 -0.04 1.64 1.53 3kf3B1 LEU 349 HG -0.80 -0.01 -0.09 -0.04 1.64 0.70 3kf3B1 LEU 349 HD13 -0.08 -0.00 -0.14 -0.04 0.93 0.66 3kf3B1 LEU 349 HD23 -0.59 0.00 -0.31 -0.04 0.89 -0.05 3kf3B1 THR 350 H -0.08 0.59 0.34 -0.55 8.28 8.58 3kf3B1 THR 350 HA 0.12 0.07 0.73 -0.75 4.39 4.56 3kf3B1 THR 350 HB 0.04 0.04 0.09 -0.04 4.32 4.45 3kf3B1 THR 350 HG23 0.12 0.05 -0.05 -0.04 1.22 1.29 3kf3B1 LEU 351 H 0.09 0.10 0.12 -0.55 8.37 8.14 3kf3B1 LEU 351 HA -0.08 0.13 0.63 -0.75 4.35 4.28 3kf3B1 LEU 351 HB2 -0.85 -0.10 0.03 -0.04 1.64 0.68 3kf3B1 LEU 351 HB3 -0.56 0.03 0.08 -0.04 1.64 1.15 3kf3B1 LEU 351 HG 0.05 0.13 -0.25 -0.04 1.64 1.53 3kf3B1 LEU 351 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 3kf3B1 LEU 351 HD23 -0.32 -0.02 -0.16 -0.04 0.89 0.35 3kf3B1 ILE 352 H -0.02 0.75 0.43 -0.55 8.25 8.86 3kf3B1 ILE 352 HA -0.03 0.43 0.83 -0.75 4.18 4.66 3kf3B1 ILE 352 HB -0.03 -0.12 -0.07 -0.04 1.89 1.63 3kf3B1 ILE 352 HG12 -0.01 -0.15 -0.17 -0.04 1.49 1.12 3kf3B1 ILE 352 HG13 -0.00 0.08 -0.23 -0.04 1.21 1.02 3kf3B1 ILE 352 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3kf3B1 ILE 352 HD13 0.01 0.10 -0.35 -0.04 0.88 0.61 3kf3B1 GLN 353 H -0.08 0.55 0.24 -0.55 8.47 8.64 3kf3B1 GLN 353 HA -0.39 0.40 0.76 -0.75 4.36 4.37 3kf3B1 GLN 353 HB2 -0.71 -0.07 -0.14 -0.04 2.15 1.19 3kf3B1 GLN 353 HB3 -0.75 0.03 -0.25 -0.04 2.02 1.00 3kf3B1 GLN 353 HG2 -0.08 0.08 -0.00 -0.04 2.40 2.35 3kf3B1 GLN 353 HG3 -0.02 -0.08 -0.22 -0.04 2.39 2.03 3kf3B1 GLN 353 HE21 -0.08 0.24 -0.01 -0.04 6.97 7.08 3kf3B1 GLN 353 HE22 -0.06 0.08 -0.11 -0.04 7.69 7.56 3kf3B1 ASN 354 H -0.29 0.41 0.24 -0.55 8.53 8.34 3kf3B1 ASN 354 HA -0.56 0.14 0.76 -0.75 4.76 4.34 3kf3B1 ASN 354 HB2 -0.23 -0.01 -0.04 -0.04 2.88 2.55 3kf3B1 ASN 354 HB3 -0.35 0.07 -0.04 -0.04 2.79 2.43 3kf3B1 ASN 354 HD21 -0.11 0.17 -0.37 -0.04 7.03 6.68 3kf3B1 ASN 354 HD22 -0.14 -0.03 -0.24 -0.04 7.74 7.29 3kf3B1 PRO 355 HA -0.15 0.20 0.40 -0.51 4.44 4.38 3kf3B1 PRO 355 HB2 -0.14 0.08 -0.14 -0.04 2.28 2.05 3kf3B1 PRO 355 HB3 -0.11 -0.01 -0.02 -0.04 2.02 1.84 3kf3B1 PRO 355 HG2 -0.44 0.03 -0.04 -0.04 2.03 1.53 3kf3B1 PRO 355 HG3 -0.44 0.02 -0.04 -0.04 2.03 1.53 3kf3B1 PRO 355 HD2 -0.68 0.08 0.10 -0.04 3.68 3.14 3kf3B1 PRO 355 HD3 -1.63 0.12 0.14 -0.04 3.65 2.23 3kf3B1 VAL 356 H -0.12 0.69 0.23 -0.55 8.24 8.49 3kf3B1 VAL 356 HA -0.17 0.07 0.70 -0.75 4.13 3.97 3kf3B1 VAL 356 HB -0.19 0.00 0.11 -0.04 2.12 2.01 3kf3B1 VAL 356 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 3kf3B1 VAL 356 HG23 -0.17 -0.00 -0.24 -0.04 0.95 0.50 3kf3B1 LEU 357 H -0.16 0.22 -0.03 -0.55 8.37 7.85 3kf3B1 LEU 357 HA -0.13 0.20 0.80 -0.75 4.35 4.47 3kf3B1 LEU 357 HB2 -0.13 -0.02 0.06 -0.04 1.64 1.50 3kf3B1 LEU 357 HB3 -0.08 0.03 -0.02 -0.04 1.64 1.53 3kf3B1 LEU 357 HG -0.12 -0.05 -0.72 -0.04 1.64 0.70 3kf3B1 LEU 357 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 3kf3B1 LEU 357 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.73 3kf3B1 PRO 358 HA -0.08 0.11 0.45 -0.51 4.44 4.41 3kf3B1 PRO 358 HB2 -0.05 -0.16 0.10 -0.04 2.28 2.13 3kf3B1 PRO 358 HB3 -0.08 0.11 0.11 -0.04 2.02 2.12 3kf3B1 PRO 358 HG2 -0.09 -0.11 -0.03 -0.04 2.03 1.75 3kf3B1 PRO 358 HG3 -0.14 0.29 0.08 -0.04 2.03 2.22 3kf3B1 PRO 358 HD2 -0.14 0.11 0.10 -0.04 3.68 3.71 3kf3B1 PRO 358 HD3 -0.16 0.24 -0.12 -0.04 3.65 3.56 3kf3B1 ASP 359 H -0.04 0.14 0.15 -0.55 8.40 8.10 3kf3B1 ASP 359 HA -0.04 0.19 0.50 -0.75 4.63 4.53 3kf3B1 ASP 359 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.65 3kf3B1 ASP 359 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 3kf3B1 SER 360 H -0.02 -0.02 -0.39 -0.55 8.46 7.49 3kf3B1 SER 360 HA 0.00 0.10 0.38 -0.75 4.49 4.22 3kf3B1 SER 360 HB2 0.10 0.02 0.05 -0.04 3.95 4.08 3kf3B1 SER 360 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 3kf3B1 ILE 361 H -0.02 0.27 -0.50 -0.55 8.25 7.44 3kf3B1 ILE 361 HA -0.01 0.03 0.69 -0.75 4.18 4.14 3kf3B1 ILE 361 HB -0.05 0.13 0.00 -0.04 1.89 1.93 3kf3B1 ILE 361 HG12 -0.12 -0.02 -0.08 -0.04 1.49 1.23 3kf3B1 ILE 361 HG13 -0.11 -0.14 -0.13 -0.04 1.21 0.80 3kf3B1 ILE 361 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.65 3kf3B1 ILE 361 HD13 -0.10 0.02 -0.06 -0.04 0.88 0.70 3kf3B1 ASN 362 H -0.02 0.41 0.28 -0.55 8.53 8.65 3kf3B1 ASN 362 HA -0.03 0.13 0.59 -0.75 4.76 4.70 3kf3B1 ASN 362 HB2 -0.04 -0.08 0.03 -0.04 2.88 2.76 3kf3B1 ASN 362 HB3 -0.04 0.02 -0.08 -0.04 2.79 2.65 3kf3B1 ASN 362 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.88 3kf3B1 ASN 362 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 3kf3B1 VAL 363 H -0.05 0.19 0.12 -0.55 8.24 7.96 3kf3B1 VAL 363 HA -0.08 0.19 0.95 -0.75 4.13 4.43 3kf3B1 VAL 363 HB -0.05 -0.02 0.12 -0.04 2.12 2.13 3kf3B1 VAL 363 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 3kf3B1 VAL 363 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.80 3kf3B1 VAL 364 H -0.14 0.56 0.22 -0.55 8.24 8.34 3kf3B1 VAL 364 HA -0.10 0.07 0.49 -0.75 4.13 3.84 3kf3B1 VAL 364 HB -0.20 -0.03 0.03 -0.04 2.12 1.88 3kf3B1 VAL 364 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.70 3kf3B1 VAL 364 HG23 -0.11 0.00 -0.22 -0.04 0.95 0.59 3kf3B1 ASP 365 H -0.30 0.36 0.28 -0.55 8.40 8.19 3kf3B1 ASP 365 HA -0.21 0.17 0.60 -0.75 4.63 4.43 3kf3B1 ASP 365 HB2 -0.35 0.01 -0.22 -0.04 2.71 2.11 3kf3B1 ASP 365 HB3 -1.41 -0.07 0.01 -0.04 2.70 1.19 3kf3B1 LYS 366 H -0.12 0.28 0.23 -0.55 8.42 8.26 3kf3B1 LYS 366 HA 0.06 0.15 0.76 -0.75 4.32 4.54 3kf3B1 LYS 366 HB2 0.08 0.10 0.08 -0.04 1.87 2.09 3kf3B1 LYS 366 HB3 -0.02 0.04 -0.07 -0.04 1.79 1.70 3kf3B1 LYS 366 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 3kf3B1 LYS 366 HG3 0.04 -0.02 -0.16 -0.04 1.46 1.28 3kf3B1 LYS 366 HD2 0.03 -0.02 -0.13 -0.04 1.69 1.54 3kf3B1 LYS 366 HD3 0.03 0.02 -0.11 -0.04 1.68 1.58 3kf3B1 LYS 366 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 3kf3B1 LYS 366 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 3kf3B1 LEU 367 H 0.30 0.80 0.41 -0.55 8.37 9.33 3kf3B1 LEU 367 HA 0.16 0.15 0.90 -0.75 4.35 4.80 3kf3B1 LEU 367 HB2 0.18 -0.02 0.03 -0.04 1.64 1.79 3kf3B1 LEU 367 HB3 0.16 -0.06 0.14 -0.04 1.64 1.83 3kf3B1 LEU 367 HG 0.06 0.06 0.02 -0.04 1.64 1.74 3kf3B1 LEU 367 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3kf3B1 LEU 367 HD23 0.04 -0.01 -0.37 -0.04 0.89 0.51 3kf3B1 LYS 368 H 0.07 0.26 0.19 -0.55 8.42 8.39 3kf3B1 LYS 368 HA 0.07 0.35 1.14 -0.75 4.32 5.12 3kf3B1 LYS 368 HB2 0.05 -0.04 -0.08 -0.04 1.87 1.76 3kf3B1 LYS 368 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 3kf3B1 LYS 368 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 3kf3B1 LYS 368 HG3 0.05 0.06 0.13 -0.04 1.46 1.66 3kf3B1 LYS 368 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.64 3kf3B1 LYS 368 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 3kf3B1 LYS 368 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3kf3B1 LYS 368 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 3kf3B1 LYS 369 H 0.05 0.67 0.41 -0.55 8.42 8.99 3kf3B1 LYS 369 HA 0.02 0.17 0.65 -0.75 4.32 4.41 3kf3B1 LYS 369 HB2 0.02 -0.05 -0.06 -0.04 1.87 1.74 3kf3B1 LYS 369 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.70 3kf3B1 LYS 369 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 3kf3B1 LYS 369 HG3 0.02 0.21 0.23 -0.04 1.46 1.88 3kf3B1 LYS 369 HD2 0.01 -0.08 -0.15 -0.04 1.69 1.43 3kf3B1 LYS 369 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3kf3B1 LYS 369 HE2 0.02 0.08 0.02 -0.04 2.99 3.06 3kf3B1 LYS 369 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3kf3B1 LYS 370 H 0.02 0.30 0.12 -0.55 8.42 8.30 3kf3B1 LYS 370 HA 0.02 0.24 0.84 -0.75 4.32 4.67 3kf3B1 LYS 370 HB2 0.02 -0.04 -0.21 -0.04 1.87 1.59 3kf3B1 LYS 370 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 3kf3B1 LYS 370 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 3kf3B1 LYS 370 HG3 0.02 0.08 0.09 -0.04 1.46 1.61 3kf3B1 LYS 370 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 3kf3B1 LYS 370 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 3kf3B1 LYS 370 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3kf3B1 LYS 370 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3kf3B1 ASN 371 H 0.02 0.46 0.24 -0.55 8.53 8.70 3kf3B1 ASN 371 HA 0.02 -0.04 0.24 -0.75 4.76 4.22 3kf3B1 ASN 371 HB2 0.01 0.09 -0.10 -0.04 2.88 2.84 3kf3B1 ASN 371 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 3kf3B1 ASN 371 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 3kf3B1 ASN 371 HD22 0.02 -0.04 0.05 -0.04 7.74 7.72 3kf3B1 VAL 372 H 0.01 0.48 -0.11 -0.55 8.24 8.07 3kf3B1 VAL 372 HA -0.00 0.19 0.80 -0.75 4.13 4.37 3kf3B1 VAL 372 HB -0.02 0.07 -0.10 -0.04 2.12 2.03 3kf3B1 VAL 372 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 3kf3B1 VAL 372 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.85 3kf3B1 LYS 373 H -0.00 0.23 0.12 -0.55 8.42 8.22 3kf3B1 LYS 373 HA 0.00 0.12 0.80 -0.75 4.32 4.50 3kf3B1 LYS 373 HB2 -0.00 0.00 0.18 -0.04 1.87 2.01 3kf3B1 LYS 373 HB3 -0.00 0.02 0.01 -0.04 1.79 1.77 3kf3B1 LYS 373 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 3kf3B1 LYS 373 HG3 0.00 0.00 0.00 -0.04 1.46 1.42 3kf3B1 LYS 373 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 3kf3B1 LYS 373 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.50 3kf3B1 LYS 373 HE2 0.01 -0.04 -0.12 -0.04 2.99 2.80 3kf3B1 LYS 373 HE3 0.01 0.02 -0.13 -0.04 2.99 2.84 3kf3B1 LEU 374 H -0.01 0.42 0.20 -0.55 8.37 8.44 3kf3B1 LEU 374 HA -0.02 0.10 0.31 -0.75 4.35 3.98 3kf3B1 LEU 374 HB2 -0.05 0.08 0.13 -0.04 1.64 1.75 3kf3B1 LEU 374 HB3 0.01 -0.08 -0.13 -0.04 1.64 1.40 3kf3B1 LEU 374 HG -0.15 -0.04 -0.09 -0.04 1.64 1.32 3kf3B1 LEU 374 HD13 -0.21 -0.04 -0.24 -0.04 0.93 0.40 3kf3B1 LEU 374 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 3kf3B1 THR 375 H -0.01 0.28 0.19 -0.55 8.28 8.19 3kf3B1 THR 375 HA 0.01 0.20 0.43 -0.75 4.39 4.28 3kf3B1 THR 375 HB -0.00 0.07 0.05 -0.04 4.32 4.39 3kf3B1 THR 375 HG23 -0.01 0.03 -0.45 -0.04 1.22 0.75 3kf3B1 ASN 376 H -0.00 0.66 0.10 -0.55 8.53 8.74 3kf3B1 ASN 376 HA -0.01 0.19 0.52 -0.75 4.76 4.71 3kf3B1 ASN 376 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 3kf3B1 ASN 376 HB3 -0.01 0.00 -0.11 -0.04 2.79 2.63 3kf3B1 ASN 376 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 3kf3B1 ASN 376 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 3kf3B1 LYS 377 H -0.01 0.08 -0.30 -0.55 8.42 7.64 3kf3B1 LYS 377 HA -0.01 0.20 0.80 -0.75 4.32 4.56 3kf3B1 LYS 377 HB2 -0.01 0.00 0.04 -0.04 1.87 1.87 3kf3B1 LYS 377 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 3kf3B1 LYS 377 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 3kf3B1 LYS 377 HG3 -0.01 -0.07 -0.13 -0.04 1.46 1.22 3kf3B1 LYS 377 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 3kf3B1 LYS 377 HD3 -0.01 0.00 0.02 -0.04 1.68 1.66 3kf3B1 LYS 377 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3kf3B1 LYS 377 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3kf3B1 LYS 378 H -0.01 0.39 -0.46 -0.55 8.42 7.78 3kf3B1 LYS 378 HA -0.01 0.21 0.82 -0.75 4.32 4.58 3kf3B1 LYS 378 HB2 -0.01 -0.22 0.11 -0.04 1.87 1.71 3kf3B1 LYS 378 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.88 3kf3B1 LYS 378 HG2 -0.01 0.10 -0.02 -0.04 1.46 1.49 3kf3B1 LYS 378 HG3 -0.01 -0.08 -0.24 -0.04 1.46 1.09 3kf3B1 LYS 378 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.69 3kf3B1 LYS 378 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 3kf3B1 LYS 378 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3kf3B1 LYS 378 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3kf3B1 PRO 379 HA -0.03 0.13 0.66 -0.51 4.44 4.69 3kf3B1 PRO 379 HB2 -0.04 0.04 -0.08 -0.04 2.28 2.16 3kf3B1 PRO 379 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.03 3kf3B1 PRO 379 HG2 -0.03 0.00 -0.03 -0.04 2.03 1.93 3kf3B1 PRO 379 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 3kf3B1 PRO 379 HD2 -0.02 0.12 -0.09 -0.04 3.68 3.65 3kf3B1 PRO 379 HD3 -0.02 0.13 -0.18 -0.04 3.65 3.54 3kf3B1 ILE 380 H -0.04 0.48 0.37 -0.55 8.25 8.51 3kf3B1 ILE 380 HA -0.04 0.15 0.80 -0.75 4.18 4.34 3kf3B1 ILE 380 HB -0.05 -0.13 0.16 -0.04 1.89 1.83 3kf3B1 ILE 380 HG12 -0.05 0.07 0.06 -0.04 1.49 1.53 3kf3B1 ILE 380 HG13 -0.04 -0.06 -0.03 -0.04 1.21 1.04 3kf3B1 ILE 380 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 3kf3B1 ILE 380 HD13 -0.02 0.02 -0.10 -0.04 0.88 0.73 3kf3B1 LYS 381 H -0.05 0.25 0.07 -0.55 8.42 8.13 3kf3B1 LYS 381 HA -0.10 0.19 0.99 -0.75 4.32 4.64 3kf3B1 LYS 381 HB2 -0.06 -0.01 0.01 -0.04 1.87 1.77 3kf3B1 LYS 381 HB3 -0.08 0.10 -0.05 -0.04 1.79 1.72 3kf3B1 LYS 381 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 3kf3B1 LYS 381 HG3 -0.05 -0.06 -0.61 -0.04 1.46 0.69 3kf3B1 LYS 381 HD2 -0.04 0.01 -0.10 -0.04 1.69 1.52 3kf3B1 LYS 381 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.53 3kf3B1 LYS 381 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.79 3kf3B1 LYS 381 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 3kf3B1 THR 382 H -0.19 0.66 0.28 -0.55 8.28 8.48 3kf3B1 THR 382 HA -0.36 0.00 0.59 -0.75 4.39 3.87 3kf3B1 THR 382 HB -0.31 0.06 0.35 -0.04 4.32 4.38 3kf3B1 THR 382 HG23 -0.86 0.01 -0.03 -0.04 1.22 0.29 3kf3B1 ASN 383 H -0.39 0.11 0.04 -0.55 8.53 7.75 3kf3B1 ASN 383 HA -0.12 0.20 0.64 -0.75 4.76 4.72 3kf3B1 ASN 383 HB2 -0.07 0.07 -0.14 -0.04 2.88 2.70 3kf3B1 ASN 383 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.82 3kf3B1 ASN 383 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3kf3B1 ASN 383 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 3kf3B1 PHE 384 H -0.16 0.14 -0.02 -0.55 8.34 7.74 3kf3B1 PHE 384 HA 0.06 0.09 0.64 -0.75 4.62 4.65 3kf3B1 PHE 384 HB2 0.15 0.23 0.07 -0.04 3.15 3.56 3kf3B1 PHE 384 HB3 0.09 -0.10 0.11 -0.04 3.06 3.12 3kf3B1 PHE 384 HD2 0.26 0.12 -0.09 -0.04 7.28 7.53 3kf3B1 PHE 384 HE2 0.21 0.07 -0.29 -0.04 7.38 7.33 3kf3B1 PHE 384 HZ 0.11 0.06 -0.19 -0.04 7.32 7.26 3kf3B1 LYS 385 H 0.19 0.04 0.16 -0.55 8.42 8.25 3kf3B1 LYS 385 HA 0.10 0.10 0.32 -0.75 4.32 4.09 3kf3B1 LYS 385 HB2 0.08 -0.02 0.17 -0.04 1.87 2.06 3kf3B1 LYS 385 HB3 0.07 -0.03 0.06 -0.04 1.79 1.85 3kf3B1 LYS 385 HG2 0.06 0.03 0.05 -0.04 1.46 1.55 3kf3B1 LYS 385 HG3 0.06 0.00 0.05 -0.04 1.46 1.53 3kf3B1 LYS 385 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 3kf3B1 LYS 385 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 3kf3B1 LYS 385 HE2 0.05 0.01 -0.08 -0.04 2.99 2.92 3kf3B1 LYS 385 HE3 0.04 0.00 -0.01 -0.04 2.99 2.97 3kf3B1 GLY 386 H 0.11 -0.02 -0.01 -0.55 8.43 7.96 3kf3B1 GLY 386 HA2 0.13 0.25 0.72 -0.51 4.01 4.60 3kf3B1 GLY 386 HA3 0.09 -0.02 0.36 -0.51 4.01 3.92 3kf3B1 SER 387 H 0.05 0.28 0.15 -0.55 8.46 8.39 3kf3B1 SER 387 HA 0.06 0.02 0.56 -0.75 4.49 4.37 3kf3B1 SER 387 HB2 0.00 0.19 0.09 -0.04 3.95 4.20 3kf3B1 SER 387 HB3 -0.96 -0.00 0.06 -0.04 3.93 2.99 3kf3B1 THR 388 H -0.12 0.14 0.17 -0.55 8.28 7.92 3kf3B1 THR 388 HA 0.01 0.29 1.01 -0.75 4.39 4.94 3kf3B1 THR 388 HB -0.09 0.01 0.22 -0.04 4.32 4.42 3kf3B1 THR 388 HG23 -0.04 -0.00 0.06 -0.04 1.22 1.19 3kf3B1 GLY 389 H 0.08 0.04 -0.03 -0.55 8.43 7.98 3kf3B1 GLY 389 HA2 0.49 0.29 0.31 -0.51 4.01 4.59 3kf3B1 GLY 389 HA3 0.24 0.18 0.45 -0.51 4.01 4.37 3kf3B1 LEU 390 H -0.22 0.05 -0.26 -0.55 8.37 7.39 3kf3B1 LEU 390 HA 0.09 0.36 1.09 -0.75 4.35 5.13 3kf3B1 LEU 390 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.52 3kf3B1 LEU 390 HB3 -0.13 0.11 0.05 -0.04 1.64 1.63 3kf3B1 LEU 390 HG -0.06 -0.07 -0.30 -0.04 1.64 1.17 3kf3B1 LEU 390 HD13 0.05 0.05 -0.03 -0.04 0.93 0.96 3kf3B1 LEU 390 HD23 -0.06 -0.02 -0.31 -0.04 0.89 0.46 3kf3B1 PHE 391 H 0.26 0.64 0.36 -0.55 8.34 9.04 3kf3B1 PHE 391 HA 0.09 0.20 1.10 -0.75 4.62 5.25 3kf3B1 PHE 391 HB2 0.15 -0.07 -0.03 -0.04 3.15 3.15 3kf3B1 PHE 391 HB3 0.17 0.08 0.03 -0.04 3.06 3.30 3kf3B1 PHE 391 HD2 0.21 0.06 -0.31 -0.04 7.28 7.20 3kf3B1 PHE 391 HE2 0.33 0.13 -0.20 -0.04 7.38 7.59 3kf3B1 PHE 391 HZ 0.12 0.16 -0.03 -0.04 7.32 7.53 3kf3B1 ASP 392 H 0.18 0.43 0.37 -0.55 8.40 8.83 3kf3B1 ASP 392 HA -0.17 0.19 0.69 -0.75 4.63 4.59 3kf3B1 ASP 392 HB2 -0.50 0.16 0.27 -0.04 2.71 2.60 3kf3B1 ASP 392 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.69 3kf3B1 PHE 393 H -0.83 0.63 0.40 -0.55 8.34 7.99 3kf3B1 PHE 393 HA 0.04 0.31 0.90 -0.75 4.62 5.12 3kf3B1 PHE 393 HB2 0.02 -0.02 -0.02 -0.04 3.15 3.08 3kf3B1 PHE 393 HB3 0.01 0.02 -0.01 -0.04 3.06 3.04 3kf3B1 PHE 393 HD2 -0.01 0.01 -0.27 -0.04 7.28 6.96 3kf3B1 PHE 393 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.10 3kf3B1 PHE 393 HZ -0.09 0.03 -0.13 -0.04 7.32 7.09 3kf3B1 ASN 394 H 0.20 0.43 0.23 -0.55 8.53 8.85 3kf3B1 ASN 394 HA 0.19 0.26 1.12 -0.75 4.76 5.58 3kf3B1 ASN 394 HB2 0.30 0.02 -0.08 -0.04 2.88 3.08 3kf3B1 ASN 394 HB3 0.15 -0.05 0.21 -0.04 2.79 3.06 3kf3B1 ASN 394 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 3kf3B1 ASN 394 HD22 0.07 0.01 -0.03 -0.04 7.74 7.75 3kf3B1 ILE 395 H 0.23 0.74 0.38 -0.55 8.25 9.05 3kf3B1 ILE 395 HA 0.16 0.42 1.23 -0.75 4.18 5.24 3kf3B1 ILE 395 HB 0.33 -0.04 0.07 -0.04 1.89 2.21 3kf3B1 ILE 395 HG12 0.14 0.02 -0.07 -0.04 1.49 1.54 3kf3B1 ILE 395 HG13 0.26 -0.14 -0.47 -0.04 1.21 0.82 3kf3B1 ILE 395 HG23 0.20 -0.00 -0.19 -0.04 0.93 0.90 3kf3B1 ILE 395 HD13 0.15 0.00 -0.13 -0.04 0.88 0.86 3kf3B1 THR 396 H 0.13 0.48 0.34 -0.55 8.28 8.68 3kf3B1 THR 396 HA 0.09 0.26 1.07 -0.75 4.39 5.06 3kf3B1 THR 396 HB 0.05 -0.07 0.17 -0.04 4.32 4.43 3kf3B1 THR 396 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 3kf3B1 PHE 397 H -0.19 0.72 0.38 -0.55 8.34 8.69 3kf3B1 PHE 397 HA 0.01 0.08 1.20 -0.75 4.62 5.15 3kf3B1 PHE 397 HB2 -0.06 0.07 -0.03 -0.04 3.15 3.08 3kf3B1 PHE 397 HB3 -0.08 -0.05 -0.22 -0.04 3.06 2.68 3kf3B1 PHE 397 HD2 0.16 0.03 -0.35 -0.04 7.28 7.08 3kf3B1 PHE 397 HE2 -0.28 0.01 -0.25 -0.04 7.38 6.83 3kf3B1 PHE 397 HZ -2.08 0.03 -0.19 -0.04 7.32 5.04 3kf3B1 LYS 398 H 0.21 0.67 0.41 -0.55 8.42 9.15 3kf3B1 LYS 398 HA 0.05 0.35 1.08 -0.75 4.32 5.04 3kf3B1 LYS 398 HB2 0.07 -0.08 0.08 -0.04 1.87 1.90 3kf3B1 LYS 398 HB3 0.05 0.06 -0.10 -0.04 1.79 1.76 3kf3B1 LYS 398 HG2 -0.02 0.05 -0.15 -0.04 1.46 1.30 3kf3B1 LYS 398 HG3 0.01 -0.10 -0.31 -0.04 1.46 1.02 3kf3B1 LYS 398 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 3kf3B1 LYS 398 HD3 0.02 0.03 -0.08 -0.04 1.68 1.60 3kf3B1 LYS 398 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.85 3kf3B1 LYS 398 HE3 -0.00 -0.03 -0.11 -0.04 2.99 2.81 3kf3B1 VAL 399 H 0.18 0.62 0.28 -0.55 8.24 8.78 3kf3B1 VAL 399 HA 0.12 0.18 0.98 -0.75 4.13 4.67 3kf3B1 VAL 399 HB 0.22 -0.07 0.24 -0.04 2.12 2.47 3kf3B1 VAL 399 HG13 0.03 0.04 0.00 -0.04 0.97 1.00 3kf3B1 VAL 399 HG23 0.59 -0.00 -0.05 -0.04 0.95 1.45 3kf3B1 LEU 400 H -0.08 0.78 0.28 -0.55 8.37 8.80 3kf3B1 LEU 400 HA 0.01 0.02 0.46 -0.75 4.35 4.09 3kf3B1 LEU 400 HB2 -0.07 0.09 -0.09 -0.04 1.64 1.52 3kf3B1 LEU 400 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.49 3kf3B1 LEU 400 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 3kf3B1 LEU 400 HD13 0.03 -0.00 -0.25 -0.04 0.93 0.66 3kf3B1 LEU 400 HD23 -0.01 0.01 -0.40 -0.04 0.89 0.44 3kf3B1 ASN 401 H -0.00 0.11 0.08 -0.55 8.53 8.18 3kf3B1 ASN 401 HA -0.00 0.15 0.78 -0.75 4.76 4.93 3kf3B1 ASN 401 HB2 0.01 -0.03 0.19 -0.04 2.88 3.00 3kf3B1 ASN 401 HB3 0.00 -0.01 0.11 -0.04 2.79 2.85 3kf3B1 ASN 401 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3kf3B1 ASN 401 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 3kf3B1 LEU 402 H -0.04 0.45 0.04 -0.55 8.37 8.28 3kf3B1 LEU 402 HA -0.02 0.09 0.69 -0.75 4.35 4.36 3kf3B1 LEU 402 HB2 -0.04 0.10 -0.25 -0.04 1.64 1.40 3kf3B1 LEU 402 HB3 -0.08 -0.02 -0.09 -0.04 1.64 1.40 3kf3B1 LEU 402 HG -0.04 0.04 -0.46 -0.04 1.64 1.14 3kf3B1 LEU 402 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3kf3B1 LEU 402 HD23 -0.05 -0.02 -0.46 -0.04 0.89 0.33 3kf3B1 ASN 403 H -0.02 0.16 0.06 -0.55 8.53 8.19 3kf3B1 ASN 403 HA -0.01 0.12 0.77 -0.75 4.76 4.88 3kf3B1 ASN 403 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.95 3kf3B1 ASN 403 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.74 3kf3B1 ASN 403 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 3kf3B1 ASN 403 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 3kf3B1 VAL 404 H -0.01 0.27 0.18 -0.55 8.24 8.13 3kf3B1 VAL 404 HA -0.01 0.10 0.73 -0.75 4.13 4.20 3kf3B1 VAL 404 HB -0.03 0.07 -0.13 -0.04 2.12 1.99 3kf3B1 VAL 404 HG13 0.00 0.01 -0.29 -0.04 0.97 0.66 3kf3B1 VAL 404 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 3kf3B1 SER 405 H -0.00 0.10 0.11 -0.55 8.46 8.12 3kf3B1 SER 405 HA 0.00 0.16 0.48 -0.75 4.49 4.39 3kf3B1 SER 405 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 3kf3B1 SER 405 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 3kf3B1 PRO 406 HA 0.02 0.09 0.17 -0.51 4.44 4.21 3kf3B1 PRO 406 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.29 3kf3B1 PRO 406 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 3kf3B1 PRO 406 HG2 -0.00 0.07 0.09 -0.04 2.03 2.14 3kf3B1 PRO 406 HG3 0.00 0.08 0.13 -0.04 2.03 2.20 3kf3B1 PRO 406 HD2 0.00 0.08 0.13 -0.04 3.68 3.86 3kf3B1 PRO 406 HD3 0.00 0.13 0.25 -0.04 3.65 3.99 3kf3B1 GLY 407 H 0.02 0.09 -0.29 -0.55 8.43 7.71 3kf3B1 GLY 407 HA2 0.04 0.12 0.48 -0.51 4.01 4.14 3kf3B1 GLY 407 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 3kf3B1 LYS 408 H 0.06 0.55 -0.34 -0.55 8.42 8.14 3kf3B1 LYS 408 HA -0.02 0.21 0.87 -0.75 4.32 4.63 3kf3B1 LYS 408 HB2 0.01 0.07 -0.00 -0.04 1.87 1.91 3kf3B1 LYS 408 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.70 3kf3B1 LYS 408 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.30 3kf3B1 LYS 408 HG3 0.03 -0.08 -0.36 -0.04 1.46 1.00 3kf3B1 LYS 408 HD2 0.00 -0.10 -0.03 -0.04 1.69 1.53 3kf3B1 LYS 408 HD3 -0.01 0.06 -0.16 -0.04 1.68 1.53 3kf3B1 LYS 408 HE2 0.00 0.08 -0.03 -0.04 2.99 3.00 3kf3B1 LYS 408 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.86 3kf3B1 THR 409 H 0.13 0.28 -0.15 -0.55 8.28 7.99 3kf3B1 THR 409 HA 0.09 0.13 0.49 -0.75 4.39 4.35 3kf3B1 THR 409 HB 0.07 -0.16 0.24 -0.04 4.32 4.44 3kf3B1 THR 409 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 3kf3B1 HIS 410 H 0.06 0.58 -0.34 -0.55 8.41 8.16 3kf3B1 HIS 410 HA 0.21 0.17 0.92 -0.75 4.63 5.18 3kf3B1 HIS 410 HB2 0.06 0.12 0.02 -0.04 3.26 3.42 3kf3B1 HIS 410 HB3 0.05 -0.06 -0.29 -0.04 3.20 2.85 3kf3B1 HIS 410 HD2 0.03 -0.16 -0.43 -0.04 6.97 6.36 3kf3B1 HIS 410 HE1 0.01 -0.01 -0.12 -0.04 7.75 7.58 3kf3B1 PHE 411 H -0.37 0.41 0.35 -0.55 8.34 8.17 3kf3B1 PHE 411 HA -0.16 0.17 0.70 -0.75 4.62 4.58 3kf3B1 PHE 411 HB2 -0.26 0.15 0.12 -0.04 3.15 3.12 3kf3B1 PHE 411 HB3 -0.54 -0.06 -0.01 -0.04 3.06 2.41 3kf3B1 PHE 411 HD2 -1.30 0.01 -0.16 -0.04 7.28 5.79 3kf3B1 PHE 411 HE2 -1.13 0.00 -0.17 -0.04 7.38 6.04 3kf3B1 PHE 411 HZ -1.03 0.00 -0.18 -0.04 7.32 6.07 3kf3B1 ASP 412 H 0.05 0.70 0.34 -0.55 8.40 8.95 3kf3B1 ASP 412 HA -0.29 0.20 1.05 -0.75 4.63 4.83 3kf3B1 ASP 412 HB2 0.02 -0.03 -0.07 -0.04 2.71 2.59 3kf3B1 ASP 412 HB3 -0.03 0.05 -0.19 -0.04 2.70 2.49 3kf3B1 ILE 413 H -0.24 1.03 0.44 -0.55 8.25 8.93 3kf3B1 ILE 413 HA -0.17 0.28 1.10 -0.75 4.18 4.64 3kf3B1 ILE 413 HB -0.35 -0.02 0.24 -0.04 1.89 1.72 3kf3B1 ILE 413 HG12 -0.15 -0.02 -0.04 -0.04 1.49 1.24 3kf3B1 ILE 413 HG13 -0.16 -0.06 -0.10 -0.04 1.21 0.85 3kf3B1 ILE 413 HG23 -0.75 -0.01 -0.13 -0.04 0.93 0.00 3kf3B1 ILE 413 HD13 -0.19 -0.01 -0.11 -0.04 0.88 0.53 3kf3B1 LEU 414 H -0.15 0.72 0.32 -0.55 8.37 8.71 3kf3B1 LEU 414 HA -0.13 0.23 0.99 -0.75 4.35 4.68 3kf3B1 LEU 414 HB2 -0.10 -0.08 0.11 -0.04 1.64 1.52 3kf3B1 LEU 414 HB3 -0.09 0.06 -0.08 -0.04 1.64 1.49 3kf3B1 LEU 414 HG -0.07 0.01 -0.21 -0.04 1.64 1.32 3kf3B1 LEU 414 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 3kf3B1 LEU 414 HD23 -0.05 0.01 -0.25 -0.04 0.89 0.57 3kf3B1 ILE 415 H -0.15 0.75 0.32 -0.55 8.25 8.62 3kf3B1 ILE 415 HA -0.19 0.17 1.01 -0.75 4.18 4.41 3kf3B1 ILE 415 HB -0.21 -0.03 0.16 -0.04 1.89 1.77 3kf3B1 ILE 415 HG12 -0.17 -0.01 -0.16 -0.04 1.49 1.12 3kf3B1 ILE 415 HG13 -0.21 -0.02 -0.28 -0.04 1.21 0.66 3kf3B1 ILE 415 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.62 3kf3B1 ILE 415 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 3kf3B1 ASN 416 H -0.14 0.71 0.34 -0.55 8.53 8.89 3kf3B1 ASN 416 HA -0.07 0.25 0.92 -0.75 4.76 5.11 3kf3B1 ASN 416 HB2 -0.09 -0.03 0.07 -0.04 2.88 2.79 3kf3B1 ASN 416 HB3 -0.07 0.12 -0.01 -0.04 2.79 2.79 3kf3B1 ASN 416 HD21 -0.08 -0.05 -0.14 -0.04 7.03 6.72 3kf3B1 ASN 416 HD22 -0.09 0.01 -0.14 -0.04 7.74 7.49 3kf3B1 SER 417 H -0.03 0.70 0.30 -0.55 8.46 8.88 3kf3B1 SER 417 HA 0.05 0.25 0.61 -0.75 4.49 4.64 3kf3B1 SER 417 HB2 -0.02 -0.08 0.19 -0.04 3.95 3.99 3kf3B1 SER 417 HB3 0.04 -0.00 0.03 -0.04 3.93 3.95 3kf3B1 GLN 418 H -0.42 0.20 0.20 -0.55 8.47 7.90 3kf3B1 GLN 418 HA -0.32 0.07 0.63 -0.75 4.36 3.99 3kf3B1 GLN 418 HB2 -0.54 0.03 0.07 -0.04 2.15 1.67 3kf3B1 GLN 418 HB3 -2.04 0.03 0.11 -0.04 2.02 0.08 3kf3B1 GLN 418 HG2 -0.26 -0.05 -0.63 -0.04 2.40 1.41 3kf3B1 GLN 418 HG3 -0.32 0.04 -0.12 -0.04 2.39 1.95 3kf3B1 GLN 418 HE21 -0.07 0.38 0.17 -0.04 6.97 7.40 3kf3B1 GLN 418 HE22 -0.10 -0.04 -0.02 -0.04 7.69 7.49 3kf3B1 GLU 419 H -0.14 0.12 0.07 -0.55 8.60 8.11 3kf3B1 GLU 419 HA -0.09 0.26 0.61 -0.75 4.29 4.33 3kf3B1 GLU 419 HB2 -0.07 -0.01 -0.01 -0.04 2.09 1.96 3kf3B1 GLU 419 HB3 -0.07 -0.00 0.12 -0.04 1.99 1.99 3kf3B1 GLU 419 HG2 -0.05 0.06 -0.27 -0.04 2.34 2.04 3kf3B1 GLU 419 HG3 -0.05 -0.05 -0.35 -0.04 2.34 1.85 3kf3B1 LEU 420 H -0.08 0.42 0.09 -0.55 8.37 8.26 3kf3B1 LEU 420 HA -0.07 0.20 0.77 -0.75 4.35 4.51 3kf3B1 LEU 420 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 3kf3B1 LEU 420 HB3 -0.05 -0.38 0.23 -0.04 1.64 1.40 3kf3B1 LEU 420 HG -0.08 0.04 -0.11 -0.04 1.64 1.44 3kf3B1 LEU 420 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 3kf3B1 LEU 420 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 3kf3B1 ASN 421 H -0.04 0.20 0.07 -0.55 8.53 8.21 3kf3B1 ASN 421 HA -0.02 0.11 0.50 -0.75 4.76 4.59 3kf3B1 ASN 421 HB2 -0.03 0.01 0.18 -0.04 2.88 3.00 3kf3B1 ASN 421 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 3kf3B1 ASN 421 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 3kf3B1 ASN 421 HD22 -0.03 0.02 0.05 -0.04 7.74 7.74 3kf3B1 SER 422 H -0.03 0.62 0.14 -0.55 8.46 8.64 3kf3B1 SER 422 HA -0.03 0.04 0.20 -0.75 4.49 3.94 3kf3B1 SER 422 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 3kf3B1 SER 422 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 3kf3B1 SER 423 H -0.04 0.04 -0.57 -0.55 8.46 7.34 3kf3B1 SER 423 HA -0.03 0.17 0.71 -0.75 4.49 4.58 3kf3B1 SER 423 HB2 -0.02 0.02 -0.03 -0.04 3.95 3.87 3kf3B1 SER 423 HB3 -0.02 0.12 -0.25 -0.04 3.93 3.73 3kf3B1 VAL 424 H -0.03 0.24 0.06 -0.55 8.24 7.96 3kf3B1 VAL 424 HA -0.05 0.24 0.78 -0.75 4.13 4.35 3kf3B1 VAL 424 HB -0.04 -0.03 0.03 -0.04 2.12 2.03 3kf3B1 VAL 424 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.70 3kf3B1 VAL 424 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 3kf3B1 ASP 425 H -0.03 0.18 0.10 -0.55 8.40 8.10 3kf3B1 ASP 425 HA -0.02 0.17 0.86 -0.75 4.63 4.89 3kf3B1 ASP 425 HB2 0.03 -0.03 0.09 -0.04 2.71 2.76 3kf3B1 ASP 425 HB3 0.03 0.09 0.01 -0.04 2.70 2.79 3kf3B1 SER 426 H -0.03 0.28 0.22 -0.55 8.46 8.39 3kf3B1 SER 426 HA -0.06 0.35 0.91 -0.75 4.49 4.93 3kf3B1 SER 426 HB2 -0.07 0.02 -0.09 -0.04 3.95 3.77 3kf3B1 SER 426 HB3 -0.05 -0.04 -0.27 -0.04 3.93 3.53 3kf3B1 ILE 427 H -0.15 0.42 0.30 -0.55 8.25 8.26 3kf3B1 ILE 427 HA -0.07 0.32 0.74 -0.75 4.18 4.42 3kf3B1 ILE 427 HB -0.16 0.01 0.06 -0.04 1.89 1.77 3kf3B1 ILE 427 HG12 -0.50 0.02 -0.02 -0.04 1.49 0.94 3kf3B1 ILE 427 HG13 -0.26 -0.08 -0.18 -0.04 1.21 0.65 3kf3B1 ILE 427 HG23 -0.21 0.01 -0.18 -0.04 0.93 0.52 3kf3B1 ILE 427 HD13 -0.66 -0.00 -0.17 -0.04 0.88 0.01 3kf3B1 LYS 428 H -0.04 0.58 0.27 -0.55 8.42 8.68 3kf3B1 LYS 428 HA -0.09 0.29 1.03 -0.75 4.32 4.80 3kf3B1 LYS 428 HB2 -0.02 0.01 -0.14 -0.04 1.87 1.68 3kf3B1 LYS 428 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 3kf3B1 LYS 428 HG2 0.11 -0.07 -0.37 -0.04 1.46 1.09 3kf3B1 LYS 428 HG3 -0.01 0.03 -0.22 -0.04 1.46 1.22 3kf3B1 LYS 428 HD2 0.11 -0.03 -0.20 -0.04 1.69 1.53 3kf3B1 LYS 428 HD3 0.03 0.01 -0.16 -0.04 1.68 1.51 3kf3B1 LYS 428 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 3kf3B1 LYS 428 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 3kf3B1 ILE 429 H -0.15 0.77 0.38 -0.55 8.25 8.70 3kf3B1 ILE 429 HA -0.10 0.28 1.03 -0.75 4.18 4.64 3kf3B1 ILE 429 HB -0.13 -0.06 0.15 -0.04 1.89 1.81 3kf3B1 ILE 429 HG12 0.09 -0.02 -0.10 -0.04 1.49 1.42 3kf3B1 ILE 429 HG13 -0.01 0.07 -0.14 -0.04 1.21 1.09 3kf3B1 ILE 429 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 3kf3B1 ILE 429 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 3kf3B1 GLY 430 H -0.68 0.70 0.34 -0.55 8.43 8.25 3kf3B1 GLY 430 HA2 -0.69 0.17 1.12 -0.51 4.01 4.10 3kf3B1 GLY 430 HA3 -1.04 0.02 0.32 -0.51 4.01 2.80 3kf3B1 PHE 431 H -0.78 0.53 0.34 -0.55 8.34 7.88 3kf3B1 PHE 431 HA -0.63 0.26 0.82 -0.75 4.62 4.31 3kf3B1 PHE 431 HB2 -0.94 0.03 -0.14 -0.04 3.15 2.06 3kf3B1 PHE 431 HB3 -1.16 -0.07 0.01 -0.04 3.06 1.80 3kf3B1 PHE 431 HD2 -1.20 -0.04 -0.31 -0.04 7.28 5.68 3kf3B1 PHE 431 HE2 -0.51 0.05 -0.28 -0.04 7.38 6.60 3kf3B1 PHE 431 HZ -1.04 0.06 -0.13 -0.04 7.32 6.17 3kf3B1 ASP 432 H -0.78 0.66 0.22 -0.55 8.40 7.95 3kf3B1 ASP 432 HA -0.01 0.32 1.17 -0.75 4.63 5.35 3kf3B1 ASP 432 HB2 -0.04 0.04 -0.03 -0.04 2.71 2.63 3kf3B1 ASP 432 HB3 -0.21 -0.04 0.15 -0.04 2.70 2.56 3kf3B1 SER 433 H 0.19 0.57 0.23 -0.55 8.46 8.91 3kf3B1 SER 433 HA -0.01 0.07 0.43 -0.75 4.49 4.23 3kf3B1 SER 433 HB2 0.17 0.05 0.06 -0.04 3.95 4.18 3kf3B1 SER 433 HB3 0.49 -0.00 0.03 -0.04 3.93 4.41 3kf3B1 SER 434 H -0.00 0.15 -0.01 -0.55 8.46 8.05 3kf3B1 SER 434 HA 0.03 0.13 0.56 -0.75 4.49 4.45 3kf3B1 SER 434 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 3kf3B1 SER 434 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 3kf3B1 GLN 435 H -0.12 0.08 -0.32 -0.55 8.47 7.57 3kf3B1 GLN 435 HA 0.03 0.20 0.73 -0.75 4.36 4.56 3kf3B1 GLN 435 HB2 -0.13 0.01 0.02 -0.04 2.15 2.00 3kf3B1 GLN 435 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 3kf3B1 GLN 435 HG2 -0.07 -0.09 -0.09 -0.04 2.40 2.11 3kf3B1 GLN 435 HG3 -0.07 0.02 -0.05 -0.04 2.39 2.24 3kf3B1 GLN 435 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 3kf3B1 GLN 435 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 3kf3B1 SER 436 H -0.19 0.14 -0.21 -0.55 8.46 7.66 3kf3B1 SER 436 HA -0.26 -0.02 0.31 -0.75 4.49 3.77 3kf3B1 SER 436 HB2 0.14 0.01 -0.07 -0.04 3.95 3.98 3kf3B1 SER 436 HB3 0.05 0.06 -0.00 -0.04 3.93 4.00 3kf3B1 SER 437 H -0.67 0.22 -0.10 -0.55 8.46 7.37 3kf3B1 SER 437 HA -0.16 0.28 1.07 -0.75 4.49 4.93 3kf3B1 SER 437 HB2 -0.10 -0.13 -0.10 -0.04 3.95 3.58 3kf3B1 SER 437 HB3 -0.01 -0.01 -0.20 -0.04 3.93 3.67 3kf3B1 PHE 438 H -0.02 0.52 0.31 -0.55 8.34 8.59 3kf3B1 PHE 438 HA -0.23 0.18 0.99 -0.75 4.62 4.81 3kf3B1 PHE 438 HB2 -0.97 -0.01 0.10 -0.04 3.15 2.23 3kf3B1 PHE 438 HB3 -0.32 0.04 0.11 -0.04 3.06 2.85 3kf3B1 PHE 438 HD2 -0.25 0.12 -0.01 -0.04 7.28 7.10 3kf3B1 PHE 438 HE2 0.17 -0.00 -0.11 -0.04 7.38 7.40 3kf3B1 PHE 438 HZ 0.18 -0.06 -0.13 -0.04 7.32 7.27 3kf3B1 TYR 439 H -0.41 0.61 0.35 -0.55 8.29 8.30 3kf3B1 TYR 439 HA 0.01 0.24 0.71 -0.75 4.56 4.76 3kf3B1 TYR 439 HB2 -0.05 0.10 0.03 -0.04 3.06 3.09 3kf3B1 TYR 439 HB3 -0.08 0.02 -0.09 -0.04 2.98 2.79 3kf3B1 TYR 439 HD2 -0.14 0.08 -0.42 -0.04 7.15 6.63 3kf3B1 TYR 439 HE2 -0.19 -0.01 -0.37 -0.04 6.85 6.24 3kf3B1 ILE 440 H 0.14 0.61 0.37 -0.55 8.25 8.82 3kf3B1 ILE 440 HA 0.05 0.27 1.00 -0.75 4.18 4.75 3kf3B1 ILE 440 HB 0.07 -0.04 -0.00 -0.04 1.89 1.88 3kf3B1 ILE 440 HG12 0.02 -0.04 -0.16 -0.04 1.49 1.26 3kf3B1 ILE 440 HG13 0.00 0.11 0.04 -0.04 1.21 1.32 3kf3B1 ILE 440 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 3kf3B1 ILE 440 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3kf3B1 ASP 441 H 0.05 0.75 0.28 -0.55 8.40 8.93 3kf3B1 ASP 441 HA 0.05 0.30 0.66 -0.75 4.63 4.89 3kf3B1 ASP 441 HB2 0.04 0.00 0.01 -0.04 2.71 2.72 3kf3B1 ASP 441 HB3 0.05 -0.03 0.21 -0.04 2.70 2.88 3kf3B1 ARG 442 H 0.05 0.63 0.17 -0.55 8.46 8.77 3kf3B1 ARG 442 HA 0.03 0.11 0.76 -0.75 4.34 4.48 3kf3B1 ARG 442 HB2 0.17 0.00 0.16 -0.04 1.90 2.19 3kf3B1 ARG 442 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 3kf3B1 ARG 442 HG2 -0.01 0.12 0.14 -0.04 1.67 1.88 3kf3B1 ARG 442 HG3 0.13 -0.04 -0.10 -0.04 1.67 1.62 3kf3B1 ARG 442 HD2 0.07 0.08 0.10 -0.04 3.22 3.43 3kf3B1 ARG 442 HD3 -0.04 -0.09 0.02 -0.04 3.22 3.07 3kf3B1 HIS 443 H 0.16 -0.02 -0.28 -0.55 8.41 7.72 3kf3B1 HIS 443 HA 0.11 0.07 0.49 -0.75 4.63 4.54 3kf3B1 HIS 443 HB2 0.03 -0.05 0.06 -0.04 3.26 3.26 3kf3B1 HIS 443 HB3 0.02 -0.02 0.05 -0.04 3.20 3.21 3kf3B1 HIS 443 HD2 0.00 -0.01 -0.13 -0.04 6.97 6.79 3kf3B1 HIS 443 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 3kf3B1 ILE 444 H -0.21 0.23 0.19 -0.55 8.25 7.92 3kf3B1 ILE 444 HA -0.19 0.17 0.81 -0.75 4.18 4.23 3kf3B1 ILE 444 HB 0.04 0.06 0.15 -0.04 1.89 2.10 3kf3B1 ILE 444 HG12 0.01 0.09 -0.05 -0.04 1.49 1.49 3kf3B1 ILE 444 HG13 0.06 0.11 -0.52 -0.04 1.21 0.83 3kf3B1 ILE 444 HG23 0.01 -0.02 0.01 -0.04 0.93 0.89 3kf3B1 ILE 444 HD13 0.18 -0.06 -0.32 -0.04 0.88 0.64 3kf3B1 PRO 445 HA -0.16 0.04 0.42 -0.51 4.44 4.23 3kf3B1 PRO 445 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 3kf3B1 PRO 445 HB3 0.06 0.01 0.09 -0.04 2.02 2.13 3kf3B1 PRO 445 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 3kf3B1 PRO 445 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 3kf3B1 PRO 445 HD2 -0.10 0.08 0.23 -0.04 3.68 3.85 3kf3B1 PRO 445 HD3 -0.17 0.18 0.10 -0.04 3.65 3.72 3kf3B1 ASN 446 H -0.02 0.13 0.12 -0.55 8.53 8.22 3kf3B1 ASN 446 HA -0.01 -0.02 0.33 -0.75 4.76 4.31 3kf3B1 ASN 446 HB2 -0.02 0.33 -0.03 -0.04 2.88 3.12 3kf3B1 ASN 446 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 3kf3B1 ASN 446 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.87 3kf3B1 ASN 446 HD22 -0.02 0.08 -0.17 -0.04 7.74 7.60 3kf3B1 VAL 447 H -0.03 0.32 -0.57 -0.55 8.24 7.41 3kf3B1 VAL 447 HA 0.02 0.05 0.70 -0.75 4.13 4.15 3kf3B1 VAL 447 HB 0.04 0.08 0.11 -0.04 2.12 2.31 3kf3B1 VAL 447 HG13 0.17 0.02 -0.16 -0.04 0.97 0.95 3kf3B1 VAL 447 HG23 0.06 0.03 -0.13 -0.04 0.95 0.86 3kf3B1 GLU 448 H 0.01 0.22 0.22 -0.55 8.60 8.50 3kf3B1 GLU 448 HA -0.24 0.17 0.99 -0.75 4.29 4.46 3kf3B1 GLU 448 HB2 -0.04 0.02 0.01 -0.04 2.09 2.04 3kf3B1 GLU 448 HB3 -0.05 -0.01 -0.08 -0.04 1.99 1.81 3kf3B1 GLU 448 HG2 -0.07 -0.05 -0.04 -0.04 2.34 2.14 3kf3B1 GLU 448 HG3 -0.15 -0.00 0.05 -0.04 2.34 2.20 3kf3B1 PHE 449 H -0.56 0.24 0.19 -0.55 8.34 7.65 3kf3B1 PHE 449 HA -0.07 0.12 0.37 -0.75 4.62 4.29 3kf3B1 PHE 449 HB2 -0.12 0.25 0.13 -0.04 3.15 3.36 3kf3B1 PHE 449 HB3 -0.16 0.08 0.15 -0.04 3.06 3.08 3kf3B1 PHE 449 HD2 -0.18 0.14 -0.34 -0.04 7.28 6.85 3kf3B1 PHE 449 HE2 -0.42 -0.00 -0.12 -0.04 7.38 6.79 3kf3B1 PHE 449 HZ -1.82 -0.01 -0.07 -0.04 7.32 5.38 3kf3B1 PRO 450 HA 0.04 -0.06 0.51 -0.51 4.44 4.43 3kf3B1 PRO 450 HB2 0.12 0.07 0.05 -0.04 2.28 2.48 3kf3B1 PRO 450 HB3 0.08 -0.01 0.11 -0.04 2.02 2.15 3kf3B1 PRO 450 HG2 0.06 0.10 0.10 -0.04 2.03 2.25 3kf3B1 PRO 450 HG3 0.05 -0.00 0.09 -0.04 2.03 2.13 3kf3B1 PRO 450 HD2 0.13 0.30 0.25 -0.04 3.68 4.32 3kf3B1 PRO 450 HD3 0.08 0.12 0.17 -0.04 3.65 3.99 3kf3B1 ARG 451 H 0.08 0.09 0.22 -0.55 8.46 8.31 3kf3B1 ARG 451 HA 0.22 -0.05 0.38 -0.75 4.34 4.14 3kf3B1 ARG 451 HB2 0.34 0.22 0.09 -0.04 1.90 2.51 3kf3B1 ARG 451 HB3 0.51 0.00 0.22 -0.04 1.80 2.50 3kf3B1 ARG 451 HG2 0.24 -0.07 0.05 -0.04 1.67 1.86 3kf3B1 ARG 451 HG3 0.18 -0.02 -0.23 -0.04 1.67 1.56 3kf3B1 ARG 451 HD2 0.19 0.43 0.17 -0.04 3.22 3.98 3kf3B1 ARG 451 HD3 0.15 -0.08 0.07 -0.04 3.22 3.32 3kf3B1 LYS 452 H -0.10 0.28 -0.15 -0.55 8.42 7.89 3kf3B1 LYS 452 HA -0.10 0.12 0.52 -0.75 4.32 4.10 3kf3B1 LYS 452 HB2 -0.77 0.26 0.14 -0.04 1.87 1.46 3kf3B1 LYS 452 HB3 -0.32 -0.04 0.04 -0.04 1.79 1.43 3kf3B1 LYS 452 HG2 -0.26 0.00 0.13 -0.04 1.46 1.29 3kf3B1 LYS 452 HG3 -1.04 0.01 0.07 -0.04 1.46 0.46 3kf3B1 LYS 452 HD2 -1.51 -0.07 0.05 -0.04 1.69 0.12 3kf3B1 LYS 452 HD3 -0.46 -0.04 0.12 -0.04 1.68 1.26 3kf3B1 LYS 452 HE2 -0.13 -0.07 0.07 -0.04 2.99 2.82 3kf3B1 LYS 452 HE3 -0.45 -0.04 0.04 -0.04 2.99 2.50 3kf3B1 GLN 453 H -0.11 0.01 -0.34 -0.55 8.47 7.49 3kf3B1 GLN 453 HA -0.15 0.11 0.47 -0.75 4.36 4.04 3kf3B1 GLN 453 HB2 -0.69 -0.01 -0.04 -0.04 2.15 1.37 3kf3B1 GLN 453 HB3 -0.43 0.04 0.02 -0.04 2.02 1.60 3kf3B1 GLN 453 HG2 -0.18 0.03 0.02 -0.04 2.40 2.22 3kf3B1 GLN 453 HG3 -0.14 0.03 0.02 -0.04 2.39 2.25 3kf3B1 GLN 453 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.93 3kf3B1 GLN 453 HE22 -0.07 0.04 0.02 -0.04 7.69 7.64 3kf3B1 PHE 454 H 0.14 0.35 -0.43 -0.55 8.34 7.85 3kf3B1 PHE 454 HA 0.12 0.16 0.67 -0.75 4.62 4.81 3kf3B1 PHE 454 HB2 0.32 0.18 -0.01 -0.04 3.15 3.61 3kf3B1 PHE 454 HB3 0.20 -0.08 0.08 -0.04 3.06 3.22 3kf3B1 PHE 454 HD2 0.12 0.09 0.03 -0.04 7.28 7.47 3kf3B1 PHE 454 HE2 0.06 -0.01 -0.00 -0.04 7.38 7.39 3kf3B1 PHE 454 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.31 3kf3B1 PHE 455 H 0.25 0.19 -0.42 -0.55 8.34 7.81 3kf3B1 PHE 455 HA -0.03 0.04 0.50 -0.75 4.62 4.38 3kf3B1 PHE 455 HB2 -0.20 -0.05 0.09 -0.04 3.15 2.95 3kf3B1 PHE 455 HB3 -0.12 0.10 0.22 -0.04 3.06 3.21 3kf3B1 PHE 455 HD2 -0.94 -0.06 -0.07 -0.04 7.28 6.18 3kf3B1 PHE 455 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.33 3kf3B1 PHE 455 HZ 0.25 0.03 -0.20 -0.04 7.32 7.36 3kf3B1 THR 456 H 0.05 0.32 0.14 -0.55 8.28 8.24 3kf3B1 THR 456 HA 0.02 -0.01 0.34 -0.75 4.39 3.98 3kf3B1 THR 456 HB -0.03 -0.03 0.07 -0.04 4.32 4.28 3kf3B1 THR 456 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.15 3kf3B1 ASP 457 H 0.00 0.06 0.20 -0.55 8.40 8.12 3kf3B1 ASP 457 HA 0.00 0.21 0.66 -0.75 4.63 4.75 3kf3B1 ASP 457 HB2 0.03 -0.00 0.13 -0.04 2.71 2.82 3kf3B1 ASP 457 HB3 0.10 -0.17 0.01 -0.04 2.70 2.59 3kf3B1 LYS 458 H -0.01 0.08 0.11 -0.55 8.42 8.04 3kf3B1 LYS 458 HA 0.02 0.41 1.07 -0.75 4.32 5.06 3kf3B1 LYS 458 HB2 -0.03 -0.04 0.14 -0.04 1.87 1.90 3kf3B1 LYS 458 HB3 -0.03 0.04 0.02 -0.04 1.79 1.78 3kf3B1 LYS 458 HG2 -0.03 0.07 0.01 -0.04 1.46 1.47 3kf3B1 LYS 458 HG3 -0.02 -0.13 -0.09 -0.04 1.46 1.18 3kf3B1 LYS 458 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 3kf3B1 LYS 458 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.53 3kf3B1 LYS 458 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.85 3kf3B1 LYS 458 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.83 3kf3B1 LEU 459 H 0.05 0.47 0.35 -0.55 8.37 8.68 3kf3B1 LEU 459 HA 0.02 0.14 0.79 -0.75 4.35 4.54 3kf3B1 LEU 459 HB2 0.04 -0.09 0.00 -0.04 1.64 1.55 3kf3B1 LEU 459 HB3 0.03 0.13 0.05 -0.04 1.64 1.82 3kf3B1 LEU 459 HG -0.01 -0.06 -0.61 -0.04 1.64 0.93 3kf3B1 LEU 459 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 3kf3B1 LEU 459 HD23 -0.01 0.05 0.03 -0.04 0.89 0.92 3kf3B1 ALA 460 H 0.04 0.23 0.20 -0.55 8.40 8.33 3kf3B1 ALA 460 HA 0.08 0.25 1.03 -0.75 4.34 4.95 3kf3B1 ALA 460 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 3kf3B1 ALA 461 H 0.01 0.58 0.15 -0.55 8.40 8.60 3kf3B1 ALA 461 HA 0.08 0.11 0.74 -0.75 4.34 4.52 3kf3B1 ALA 461 HB3 -0.11 0.01 -0.09 -0.04 1.41 1.17 3kf3B1 TYR 462 H 0.20 0.13 0.13 -0.55 8.29 8.20 3kf3B1 TYR 462 HA 0.03 0.19 0.80 -0.75 4.56 4.83 3kf3B1 TYR 462 HB2 0.03 -0.04 0.08 -0.04 3.06 3.09 3kf3B1 TYR 462 HB3 0.06 -0.05 0.14 -0.04 2.98 3.09 3kf3B1 TYR 462 HD2 0.05 0.05 -0.12 -0.04 7.15 7.09 3kf3B1 TYR 462 HE2 0.08 0.01 -0.11 -0.04 6.85 6.79 3kf3B1 LEU 463 H -0.53 0.71 0.38 -0.55 8.37 8.39 3kf3B1 LEU 463 HA 0.04 0.10 0.78 -0.75 4.35 4.51 3kf3B1 LEU 463 HB2 0.27 -0.08 0.02 -0.04 1.64 1.81 3kf3B1 LEU 463 HB3 0.28 0.16 -0.09 -0.04 1.64 1.94 3kf3B1 LEU 463 HG 0.15 0.17 -0.02 -0.04 1.64 1.90 3kf3B1 LEU 463 HD13 0.11 -0.04 -0.29 -0.04 0.93 0.67 3kf3B1 LEU 463 HD23 0.23 -0.03 -0.12 -0.04 0.89 0.92 3kf3B1 GLU 464 H 0.08 0.17 0.09 -0.55 8.60 8.39 3kf3B1 GLU 464 HA 0.04 0.04 0.51 -0.75 4.29 4.13 3kf3B1 GLU 464 HB2 0.12 0.17 0.01 -0.04 2.09 2.35 3kf3B1 GLU 464 HB3 0.06 0.02 -0.04 -0.04 1.99 2.00 3kf3B1 GLU 464 HG2 0.27 0.04 -0.27 -0.04 2.34 2.35 3kf3B1 GLU 464 HG3 0.22 -0.05 -0.61 -0.04 2.34 1.86 3kf3B1 PRO 465 HA -1.57 0.03 0.49 -0.51 4.44 2.89 3kf3B1 PRO 465 HB2 -0.92 -0.02 0.01 -0.04 2.28 1.31 3kf3B1 PRO 465 HB3 -0.99 0.04 0.26 -0.04 2.02 1.28 3kf3B1 PRO 465 HG2 -0.39 0.01 0.09 -0.04 2.03 1.69 3kf3B1 PRO 465 HG3 -0.50 -0.02 0.08 -0.04 2.03 1.54 3kf3B1 PRO 465 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 3kf3B1 PRO 465 HD3 0.14 0.21 0.02 -0.04 3.65 3.98 3kf3B1 LEU 466 H -0.64 0.36 0.47 -0.55 8.37 8.02 3kf3B1 LEU 466 HA -0.11 0.12 0.61 -0.75 4.35 4.22 3kf3B1 LEU 466 HB2 -0.10 -0.13 0.18 -0.04 1.64 1.55 3kf3B1 LEU 466 HB3 -0.22 -0.01 -0.03 -0.04 1.64 1.34 3kf3B1 LEU 466 HG -0.07 0.03 -0.25 -0.04 1.64 1.31 3kf3B1 LEU 466 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 3kf3B1 LEU 466 HD23 -0.05 -0.04 -0.15 -0.04 0.89 0.61 3kf3B1 ASP 467 H -0.43 0.33 0.12 -0.55 8.40 7.87 3kf3B1 ASP 467 HA -0.10 0.17 0.50 -0.75 4.63 4.44 3kf3B1 ASP 467 HB2 -0.10 -0.02 -0.38 -0.04 2.71 2.17 3kf3B1 ASP 467 HB3 -0.10 -0.05 -0.18 -0.04 2.70 2.33 3kf3B1 TYR 468 H 0.09 0.23 0.13 -0.55 8.29 8.19 3kf3B1 TYR 468 HA -0.08 0.30 0.84 -0.75 4.56 4.87 3kf3B1 TYR 468 HB2 -0.04 -0.06 0.08 -0.04 3.06 2.99 3kf3B1 TYR 468 HB3 -0.04 0.21 -0.15 -0.04 2.98 2.97 3kf3B1 TYR 468 HD2 -0.06 0.00 -0.25 -0.04 7.15 6.80 3kf3B1 TYR 468 HE2 -0.09 0.02 -0.08 -0.04 6.85 6.65 3kf3B1 ASP 469 H 0.02 0.65 0.03 -0.55 8.40 8.56 3kf3B1 ASP 469 HA 0.03 0.12 0.80 -0.75 4.63 4.82 3kf3B1 ASP 469 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.67 3kf3B1 ASP 469 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 3kf3B1 GLN 470 H 0.04 0.23 -0.06 -0.55 8.47 8.13 3kf3B1 GLN 470 HA 0.02 0.06 0.29 -0.75 4.36 3.98 3kf3B1 GLN 470 HB2 0.03 0.18 0.39 -0.04 2.15 2.70 3kf3B1 GLN 470 HB3 0.02 -0.01 0.21 -0.04 2.02 2.20 3kf3B1 GLN 470 HG2 0.02 -0.05 -0.17 -0.04 2.40 2.16 3kf3B1 GLN 470 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 3kf3B1 GLN 470 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 3kf3B1 GLN 470 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3kf3B1 ASP 471 H 0.03 0.14 0.19 -0.55 8.40 8.21 3kf3B1 ASP 471 HA 0.04 0.20 0.70 -0.75 4.63 4.82 3kf3B1 ASP 471 HB2 0.03 0.02 0.13 -0.04 2.71 2.84 3kf3B1 ASP 471 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 3kf3B1 LEU 472 H 0.07 0.38 -0.22 -0.55 8.37 8.05 3kf3B1 LEU 472 HA 0.08 0.15 0.61 -0.75 4.35 4.43 3kf3B1 LEU 472 HB2 0.04 0.21 0.19 -0.04 1.64 2.03 3kf3B1 LEU 472 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.51 3kf3B1 LEU 472 HG 0.04 0.23 -0.07 -0.04 1.64 1.80 3kf3B1 LEU 472 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 3kf3B1 LEU 472 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 3kf3B1 ARG 473 H 0.07 0.23 0.27 -0.55 8.46 8.48 3kf3B1 ARG 473 HA -0.39 0.17 0.69 -0.75 4.34 4.06 3kf3B1 ARG 473 HB2 0.17 -0.06 0.22 -0.04 1.90 2.19 3kf3B1 ARG 473 HB3 -0.20 0.04 0.08 -0.04 1.80 1.68 3kf3B1 ARG 473 HG2 0.01 0.04 0.05 -0.04 1.67 1.72 3kf3B1 ARG 473 HG3 0.15 0.04 0.11 -0.04 1.67 1.93 3kf3B1 ARG 473 HD2 0.21 0.02 0.05 -0.04 3.22 3.46 3kf3B1 ARG 473 HD3 0.20 -0.00 0.04 -0.04 3.22 3.42 3kf3B1 VAL 474 H -0.51 0.69 0.42 -0.55 8.24 8.29 3kf3B1 VAL 474 HA -0.21 0.28 1.08 -0.75 4.13 4.52 3kf3B1 VAL 474 HB -0.26 -0.10 -0.00 -0.04 2.12 1.72 3kf3B1 VAL 474 HG13 -0.14 -0.00 -0.13 -0.04 0.97 0.66 3kf3B1 VAL 474 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.59 3kf3B1 PHE 475 H -0.48 0.72 0.43 -0.55 8.34 8.45 3kf3B1 PHE 475 HA -0.25 0.04 0.92 -0.75 4.62 4.57 3kf3B1 PHE 475 HB2 -1.92 -0.03 -0.03 -0.04 3.15 1.13 3kf3B1 PHE 475 HB3 -0.22 0.04 0.06 -0.04 3.06 2.90 3kf3B1 PHE 475 HD2 -0.25 0.00 -0.18 -0.04 7.28 6.81 3kf3B1 PHE 475 HE2 0.03 0.23 -0.23 -0.04 7.38 7.36 3kf3B1 PHE 475 HZ 0.08 0.03 -0.05 -0.04 7.32 7.35 3kf3B1 SER 476 H 0.12 0.17 0.31 -0.55 8.46 8.52 3kf3B1 SER 476 HA 0.13 0.36 1.09 -0.75 4.49 5.31 3kf3B1 SER 476 HB2 0.08 0.09 0.13 -0.04 3.95 4.20 3kf3B1 SER 476 HB3 0.01 0.01 -0.02 -0.04 3.93 3.90 3kf3B1 LEU 477 H 0.22 0.69 0.40 -0.55 8.37 9.13 3kf3B1 LEU 477 HA 0.06 0.17 0.90 -0.75 4.35 4.74 3kf3B1 LEU 477 HB2 0.45 -0.03 -0.20 -0.04 1.64 1.82 3kf3B1 LEU 477 HB3 0.33 -0.05 0.06 -0.04 1.64 1.93 3kf3B1 LEU 477 HG -0.06 0.01 -0.07 -0.04 1.64 1.48 3kf3B1 LEU 477 HD13 0.37 -0.01 -0.16 -0.04 0.93 1.09 3kf3B1 LEU 477 HD23 -0.10 0.01 -0.19 -0.04 0.89 0.56 3kf3B1 TYR 478 H 0.05 0.69 0.38 -0.55 8.29 8.86 3kf3B1 TYR 478 HA -0.11 0.33 1.02 -0.75 4.56 5.05 3kf3B1 TYR 478 HB2 -0.07 -0.05 0.13 -0.04 3.06 3.03 3kf3B1 TYR 478 HB3 -0.09 -0.03 0.21 -0.04 2.98 3.03 3kf3B1 TYR 478 HD2 -0.11 -0.06 -0.07 -0.04 7.15 6.87 3kf3B1 TYR 478 HE2 -0.12 -0.03 -0.12 -0.04 6.85 6.54 3kf3B1 GLY 479 H -1.27 0.63 0.40 -0.55 8.43 7.64 3kf3B1 GLY 479 HA2 -0.48 0.37 1.15 -0.51 4.01 4.54 3kf3B1 GLY 479 HA3 -1.17 -0.04 0.34 -0.51 4.01 2.63 3kf3B1 ILE 480 H -0.24 0.56 0.37 -0.55 8.25 8.39 3kf3B1 ILE 480 HA -0.22 0.21 1.02 -0.75 4.18 4.44 3kf3B1 ILE 480 HB -0.12 0.00 0.00 -0.04 1.89 1.74 3kf3B1 ILE 480 HG12 0.12 -0.05 -0.23 -0.04 1.49 1.28 3kf3B1 ILE 480 HG13 0.04 0.20 0.03 -0.04 1.21 1.43 3kf3B1 ILE 480 HG23 0.16 -0.00 0.04 -0.04 0.93 1.08 3kf3B1 ILE 480 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 3kf3B1 VAL 481 H 0.11 0.87 0.40 -0.55 8.24 9.07 3kf3B1 VAL 481 HA 0.18 0.27 1.07 -0.75 4.13 4.89 3kf3B1 VAL 481 HB 0.30 -0.08 0.12 -0.04 2.12 2.42 3kf3B1 VAL 481 HG13 0.30 -0.00 -0.14 -0.04 0.97 1.08 3kf3B1 VAL 481 HG23 0.19 -0.01 -0.18 -0.04 0.95 0.91 3kf3B1 ASP 482 H 0.15 0.59 0.20 -0.55 8.40 8.79 3kf3B1 ASP 482 HA 0.12 0.19 0.98 -0.75 4.63 5.17 3kf3B1 ASP 482 HB2 0.23 0.03 -0.16 -0.04 2.71 2.77 3kf3B1 ASP 482 HB3 0.04 0.05 0.20 -0.04 2.70 2.95 3kf3B1 LYS 483 H 0.20 0.47 0.08 -0.55 8.42 8.62 3kf3B1 LYS 483 HA 0.18 0.04 0.46 -0.75 4.32 4.25 3kf3B1 LYS 483 HB2 -0.04 -0.04 -0.55 -0.04 1.87 1.20 3kf3B1 LYS 483 HB3 -0.02 0.13 -0.32 -0.04 1.79 1.55 3kf3B1 LYS 483 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 3kf3B1 LYS 483 HG3 0.05 -0.07 -0.11 -0.04 1.46 1.29 3kf3B1 LYS 483 HD2 -0.14 0.12 -0.01 -0.04 1.69 1.62 3kf3B1 LYS 483 HD3 -0.09 0.10 -0.19 -0.04 1.68 1.46 3kf3B1 LYS 483 HE2 -0.12 -0.10 -0.66 -0.04 2.99 2.06 3kf3B1 LYS 483 HE3 -0.40 0.07 -0.15 -0.04 2.99 2.47 3kf3B1 ASN 484 H -0.23 0.48 0.28 -0.55 8.53 8.51 3kf3B1 ASN 484 HA -1.47 0.20 0.72 -0.75 4.76 3.46 3kf3B1 ASN 484 HB2 -0.92 0.04 0.35 -0.04 2.88 2.30 3kf3B1 ASN 484 HB3 -0.33 0.12 0.08 -0.04 2.79 2.62 3kf3B1 ASN 484 HD21 0.20 -0.11 0.01 -0.04 7.03 7.08 3kf3B1 ASN 484 HD22 0.10 -0.02 0.05 -0.04 7.74 7.83 3kf3B1 ILE 485 H -0.20 0.11 -0.05 -0.55 8.25 7.55 3kf3B1 ILE 485 HA -0.10 0.22 0.97 -0.75 4.18 4.53 3kf3B1 ILE 485 HB -0.24 0.09 -0.09 -0.04 1.89 1.61 3kf3B1 ILE 485 HG12 -0.11 -0.08 -0.33 -0.04 1.49 0.94 3kf3B1 ILE 485 HG13 -0.07 0.04 -0.16 -0.04 1.21 0.98 3kf3B1 ILE 485 HG23 -0.59 0.00 0.07 -0.04 0.93 0.37 3kf3B1 ILE 485 HD13 -0.19 0.00 -0.09 -0.04 0.88 0.57 3kf3B1 ILE 486 H 0.14 0.89 0.34 -0.55 8.25 9.07 3kf3B1 ILE 486 HA 0.10 0.36 1.13 -0.75 4.18 5.02 3kf3B1 ILE 486 HB 0.12 -0.03 -0.07 -0.04 1.89 1.87 3kf3B1 ILE 486 HG12 0.00 -0.04 -0.34 -0.04 1.49 1.08 3kf3B1 ILE 486 HG13 0.04 0.09 -0.09 -0.04 1.21 1.20 3kf3B1 ILE 486 HG23 0.08 0.01 -0.02 -0.04 0.93 0.95 3kf3B1 ILE 486 HD13 0.11 -0.02 -0.17 -0.04 0.88 0.75 3kf3B1 GLU 487 H 0.01 0.58 0.33 -0.55 8.60 8.98 3kf3B1 GLU 487 HA -0.15 0.18 1.01 -0.75 4.29 4.58 3kf3B1 GLU 487 HB2 0.14 -0.01 0.16 -0.04 2.09 2.34 3kf3B1 GLU 487 HB3 -0.13 0.02 -0.03 -0.04 1.99 1.81 3kf3B1 GLU 487 HG2 0.06 0.02 -0.11 -0.04 2.34 2.26 3kf3B1 GLU 487 HG3 0.16 0.02 -0.20 -0.04 2.34 2.28 3kf3B1 LEU 488 H -0.42 0.64 0.34 -0.55 8.37 8.38 3kf3B1 LEU 488 HA -0.37 0.25 1.15 -0.75 4.35 4.63 3kf3B1 LEU 488 HB2 -0.52 -0.03 0.11 -0.04 1.64 1.17 3kf3B1 LEU 488 HB3 -0.78 -0.01 -0.03 -0.04 1.64 0.77 3kf3B1 LEU 488 HG -0.12 0.01 -0.29 -0.04 1.64 1.20 3kf3B1 LEU 488 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.85 3kf3B1 LEU 488 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3kf3B1 TYR 489 H -0.23 0.78 0.39 -0.55 8.29 8.67 3kf3B1 TYR 489 HA -0.37 0.27 1.07 -0.75 4.56 4.78 3kf3B1 TYR 489 HB2 -0.06 -0.07 0.25 -0.04 3.06 3.14 3kf3B1 TYR 489 HB3 -0.14 0.01 0.10 -0.04 2.98 2.91 3kf3B1 TYR 489 HD2 -0.07 0.22 -0.06 -0.04 7.15 7.20 3kf3B1 TYR 489 HE2 -0.06 0.00 -0.24 -0.04 6.85 6.50 3kf3B1 PHE 490 H -0.22 0.85 0.30 -0.55 8.34 8.72 3kf3B1 PHE 490 HA -0.23 0.13 0.81 -0.75 4.62 4.58 3kf3B1 PHE 490 HB2 -0.06 -0.01 0.11 -0.04 3.15 3.14 3kf3B1 PHE 490 HB3 -0.22 0.04 0.06 -0.04 3.06 2.90 3kf3B1 PHE 490 HD2 -0.73 0.02 -0.11 -0.04 7.28 6.43 3kf3B1 PHE 490 HE2 -0.23 0.00 -0.20 -0.04 7.38 6.92 3kf3B1 PHE 490 HZ -0.07 0.01 -0.20 -0.04 7.32 7.01 3kf3B1 ASN 491 H 0.16 0.73 0.34 -0.55 8.53 9.22 3kf3B1 ASN 491 HA 0.09 -0.10 0.44 -0.75 4.76 4.43 3kf3B1 ASN 491 HB2 0.15 0.06 -0.15 -0.04 2.88 2.90 3kf3B1 ASN 491 HB3 0.07 0.08 0.21 -0.04 2.79 3.11 3kf3B1 ASN 491 HD21 0.08 0.10 0.02 -0.04 7.03 7.18 3kf3B1 ASN 491 HD22 0.10 0.08 -0.08 -0.04 7.74 7.80 3kf3B1 ASP 492 H 0.04 0.06 -0.18 -0.55 8.40 7.78 3kf3B1 ASP 492 HA -0.03 0.01 0.19 -0.75 4.63 4.04 3kf3B1 ASP 492 HB2 -0.01 -0.09 -0.14 -0.04 2.71 2.43 3kf3B1 ASP 492 HB3 -0.00 0.20 -0.02 -0.04 2.70 2.84 3kf3B1 GLY 493 H 0.04 -0.01 -0.48 -0.55 8.43 7.43 3kf3B1 GLY 493 HA2 0.08 0.01 0.24 -0.51 4.01 3.84 3kf3B1 GLY 493 HA3 -0.02 0.11 0.31 -0.51 4.01 3.89 3kf3B1 THR 494 H 0.06 0.35 -0.30 -0.55 8.28 7.85 3kf3B1 THR 494 HA 0.05 0.04 0.34 -0.75 4.39 4.07 3kf3B1 THR 494 HB 0.12 -0.03 0.07 -0.04 4.32 4.44 3kf3B1 THR 494 HG23 0.11 -0.02 -0.11 -0.04 1.22 1.16 3kf3B1 VAL 495 H 0.15 0.20 0.06 -0.55 8.24 8.10 3kf3B1 VAL 495 HA 0.08 0.26 0.41 -0.75 4.13 4.13 3kf3B1 VAL 495 HB 0.15 0.09 0.19 -0.04 2.12 2.51 3kf3B1 VAL 495 HG13 0.19 0.01 -0.15 -0.04 0.97 0.99 3kf3B1 VAL 495 HG23 0.31 -0.02 -0.17 -0.04 0.95 1.03 3kf3B1 ALA 496 H -0.05 0.30 0.18 -0.55 8.40 8.29 3kf3B1 ALA 496 HA -0.44 0.35 1.08 -0.75 4.34 4.57 3kf3B1 ALA 496 HB3 -0.36 0.03 0.04 -0.04 1.41 1.08 3kf3B1 MET 497 H -0.48 0.66 0.29 -0.55 8.47 8.39 3kf3B1 MET 497 HA -0.10 -0.10 0.71 -0.75 4.52 4.27 3kf3B1 MET 497 HB2 0.14 0.07 -0.29 -0.04 2.15 2.03 3kf3B1 MET 497 HB3 -0.06 -0.02 -0.02 -0.04 2.03 1.90 3kf3B1 MET 497 HG2 -0.01 -0.01 -0.41 -0.04 2.63 2.16 3kf3B1 MET 497 HG3 0.03 0.08 -0.35 -0.04 2.56 2.28 3kf3B1 MET 497 HE3 0.11 -0.01 -0.18 -0.04 2.10 1.98 3kf3B1 THR 498 H -0.07 0.05 0.08 -0.55 8.28 7.79 3kf3B1 THR 498 HA -0.07 0.34 1.09 -0.75 4.39 5.00 3kf3B1 THR 498 HB 0.11 -0.05 -0.14 -0.04 4.32 4.20 3kf3B1 THR 498 HG23 0.10 0.02 -0.15 -0.04 1.22 1.14 3kf3B1 ASN 499 H 0.00 0.74 0.34 -0.55 8.53 9.07 3kf3B1 ASN 499 HA 0.01 0.00 0.85 -0.75 4.76 4.87 3kf3B1 ASN 499 HB2 0.03 -0.01 0.03 -0.04 2.88 2.88 3kf3B1 ASN 499 HB3 0.01 0.24 0.03 -0.04 2.79 3.04 3kf3B1 ASN 499 HD21 0.01 0.00 -0.16 -0.04 7.03 6.83 3kf3B1 ASN 499 HD22 0.01 0.05 -0.25 -0.04 7.74 7.51 3kf3B1 THR 500 H 0.05 0.05 0.15 -0.55 8.28 7.99 3kf3B1 THR 500 HA -0.13 0.21 1.07 -0.75 4.39 4.79 3kf3B1 THR 500 HB -0.35 0.15 0.22 -0.04 4.32 4.29 3kf3B1 THR 500 HG23 -0.03 -0.03 0.11 -0.04 1.22 1.23 3kf3B1 PHE 501 H -0.83 0.73 0.25 -0.55 8.34 7.93 3kf3B1 PHE 501 HA 0.17 0.09 0.43 -0.75 4.62 4.55 3kf3B1 PHE 501 HB2 0.04 0.03 -0.03 -0.04 3.15 3.15 3kf3B1 PHE 501 HB3 0.01 0.03 -0.15 -0.04 3.06 2.92 3kf3B1 PHE 501 HD2 -0.04 -0.00 -0.42 -0.04 7.28 6.78 3kf3B1 PHE 501 HE2 0.01 -0.01 -0.36 -0.04 7.38 6.99 3kf3B1 PHE 501 HZ 0.05 -0.06 -0.31 -0.04 7.32 6.96 3kf3B1 PHE 502 H 0.32 0.21 0.01 -0.55 8.34 8.32 3kf3B1 PHE 502 HA -0.01 0.23 1.01 -0.75 4.62 5.09 3kf3B1 PHE 502 HB2 -0.00 -0.05 0.08 -0.04 3.15 3.14 3kf3B1 PHE 502 HB3 -0.05 0.09 0.02 -0.04 3.06 3.09 3kf3B1 PHE 502 HD2 -0.17 0.04 -0.11 -0.04 7.28 7.00 3kf3B1 PHE 502 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.13 3kf3B1 PHE 502 HZ -0.13 -0.03 -0.01 -0.04 7.32 7.10 3kf3B1 MET 503 H 0.21 0.24 0.06 -0.55 8.47 8.43 3kf3B1 MET 503 HA 0.16 0.01 0.56 -0.75 4.52 4.50 3kf3B1 MET 503 HB2 0.26 0.28 -0.01 -0.04 2.15 2.64 3kf3B1 MET 503 HB3 0.15 -0.12 0.00 -0.04 2.03 2.02 3kf3B1 MET 503 HG2 0.19 -0.06 -0.16 -0.04 2.63 2.56 3kf3B1 MET 503 HG3 0.47 0.02 -0.13 -0.04 2.56 2.88 3kf3B1 MET 503 HE3 0.06 -0.01 -0.29 -0.04 2.10 1.82 3kf3B1 GLY 504 H 0.06 0.01 0.10 -0.55 8.43 8.06 3kf3B1 GLY 504 HA2 0.05 0.07 0.37 -0.51 4.01 4.00 3kf3B1 GLY 504 HA3 0.01 -0.01 0.29 -0.51 4.01 3.80 3kf3B1 GLU 505 H -0.03 0.07 0.15 -0.55 8.60 8.24 3kf3B1 GLU 505 HA -0.52 0.09 0.34 -0.75 4.29 3.44 3kf3B1 GLU 505 HB2 -0.03 0.03 0.17 -0.04 2.09 2.22 3kf3B1 GLU 505 HB3 -0.10 -0.04 0.13 -0.04 1.99 1.94 3kf3B1 GLU 505 HG2 -0.22 0.02 -0.10 -0.04 2.34 2.00 3kf3B1 GLU 505 HG3 0.02 0.04 0.07 -0.04 2.34 2.42 3kf3B1 GLY 506 H -2.50 0.16 0.15 -0.55 8.43 5.69 3kf3B1 GLY 506 HA2 -0.32 -0.03 0.35 -0.51 4.01 3.50 3kf3B1 GLY 506 HA3 -0.21 0.05 0.50 -0.51 4.01 3.84 3kf3B1 LYS 507 H -0.17 0.56 -0.40 -0.55 8.42 7.87 3kf3B1 LYS 507 HA -0.01 0.04 0.65 -0.75 4.32 4.25 3kf3B1 LYS 507 HB2 0.04 0.09 0.02 -0.04 1.87 1.98 3kf3B1 LYS 507 HB3 0.03 -0.08 0.04 -0.04 1.79 1.73 3kf3B1 LYS 507 HG2 -0.07 0.07 0.01 -0.04 1.46 1.43 3kf3B1 LYS 507 HG3 -0.06 0.06 -0.11 -0.04 1.46 1.31 3kf3B1 LYS 507 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.55 3kf3B1 LYS 507 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 3kf3B1 LYS 507 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.80 3kf3B1 LYS 507 HE3 -0.04 0.09 -0.09 -0.04 2.99 2.91 3kf3B1 TYR 508 H -0.05 0.14 0.28 -0.55 8.29 8.11 3kf3B1 TYR 508 HA 0.25 0.16 0.45 -0.75 4.56 4.67 3kf3B1 TYR 508 HB2 0.21 -0.00 0.21 -0.04 3.06 3.44 3kf3B1 TYR 508 HB3 0.25 0.33 0.15 -0.04 2.98 3.68 3kf3B1 TYR 508 HD2 0.20 0.02 -0.23 -0.04 7.15 7.09 3kf3B1 TYR 508 HE2 0.05 -0.03 -0.14 -0.04 6.85 6.70 3kf3B1 PRO 509 HA 0.12 0.10 0.22 -0.51 4.44 4.37 3kf3B1 PRO 509 HB2 0.48 -0.05 -0.02 -0.04 2.28 2.65 3kf3B1 PRO 509 HB3 0.12 -0.02 -0.09 -0.04 2.02 1.99 3kf3B1 PRO 509 HG2 0.42 -0.01 0.02 -0.04 2.03 2.42 3kf3B1 PRO 509 HG3 0.28 0.02 -0.07 -0.04 2.03 2.22 3kf3B1 PRO 509 HD2 0.44 0.20 0.28 -0.04 3.68 4.56 3kf3B1 PRO 509 HD3 0.44 0.19 0.12 -0.04 3.65 4.37 3kf3B1 HIS 510 H 0.07 0.71 0.43 -0.55 8.41 9.08 3kf3B1 HIS 510 HA 0.23 0.08 0.89 -0.75 4.63 5.08 3kf3B1 HIS 510 HB2 -0.08 0.05 -0.25 -0.04 3.26 2.94 3kf3B1 HIS 510 HB3 -0.02 -0.01 -0.15 -0.04 3.20 2.98 3kf3B1 HIS 510 HD2 0.00 0.02 -0.09 -0.04 6.97 6.85 3kf3B1 HIS 510 HE1 -1.32 0.06 0.00 -0.04 7.75 6.45 3kf3B1 ASP 511 H -0.11 0.45 0.29 -0.55 8.40 8.48 3kf3B1 ASP 511 HA -0.31 0.08 0.69 -0.75 4.63 4.34 3kf3B1 ASP 511 HB2 -0.17 0.05 0.02 -0.04 2.71 2.57 3kf3B1 ASP 511 HB3 -0.11 0.10 -0.08 -0.04 2.70 2.57 3kf3B1 ILE 512 H -0.30 0.14 0.20 -0.55 8.25 7.74 3kf3B1 ILE 512 HA -0.22 0.43 1.12 -0.75 4.18 4.76 3kf3B1 ILE 512 HB -0.19 -0.08 0.04 -0.04 1.89 1.62 3kf3B1 ILE 512 HG12 -0.26 0.07 -0.10 -0.04 1.49 1.16 3kf3B1 ILE 512 HG13 -0.52 -0.09 -0.42 -0.04 1.21 0.14 3kf3B1 ILE 512 HG23 -0.24 0.00 -0.18 -0.04 0.93 0.47 3kf3B1 ILE 512 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.65 3kf3B1 GLN 513 H -0.16 0.59 0.39 -0.55 8.47 8.74 3kf3B1 GLN 513 HA -0.11 0.30 0.98 -0.75 4.36 4.78 3kf3B1 GLN 513 HB2 -0.09 -0.08 0.08 -0.04 2.15 2.02 3kf3B1 GLN 513 HB3 -0.07 0.07 0.08 -0.04 2.02 2.05 3kf3B1 GLN 513 HG2 -0.10 0.04 -0.00 -0.04 2.40 2.30 3kf3B1 GLN 513 HG3 -0.11 -0.06 -0.34 -0.04 2.39 1.84 3kf3B1 GLN 513 HE21 -0.06 -0.01 -0.08 -0.04 6.97 6.78 3kf3B1 GLN 513 HE22 -0.08 0.02 -0.11 -0.04 7.69 7.49 3kf3B1 ILE 514 H -0.07 0.67 0.34 -0.55 8.25 8.64 3kf3B1 ILE 514 HA -0.04 0.35 1.05 -0.75 4.18 4.77 3kf3B1 ILE 514 HB -0.05 -0.08 0.16 -0.04 1.89 1.88 3kf3B1 ILE 514 HG12 -0.10 0.05 -0.07 -0.04 1.49 1.34 3kf3B1 ILE 514 HG13 -0.09 -0.07 -0.41 -0.04 1.21 0.60 3kf3B1 ILE 514 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 3kf3B1 ILE 514 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 3kf3B1 VAL 515 H 0.02 0.62 0.36 -0.55 8.24 8.69 3kf3B1 VAL 515 HA -0.01 0.19 0.95 -0.75 4.13 4.51 3kf3B1 VAL 515 HB -0.01 0.06 0.04 -0.04 2.12 2.17 3kf3B1 VAL 515 HG13 -0.03 -0.00 -0.25 -0.04 0.97 0.64 3kf3B1 VAL 515 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 3kf3B1 THR 516 H -0.00 0.41 0.16 -0.55 8.28 8.30 3kf3B1 THR 516 HA -0.03 0.13 0.53 -0.75 4.39 4.26 3kf3B1 THR 516 HB 0.09 0.03 -0.00 -0.04 4.32 4.40 3kf3B1 THR 516 HG23 0.04 0.04 -0.39 -0.04 1.22 0.87 3kf3B1 ASP 517 H -0.12 0.24 0.20 -0.55 8.40 8.17 3kf3B1 ASP 517 HA -0.02 0.23 0.90 -0.75 4.63 4.99 3kf3B1 ASP 517 HB2 -0.07 0.02 0.09 -0.04 2.71 2.71 3kf3B1 ASP 517 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.73 3kf3B1 THR 518 H -0.01 0.06 0.02 -0.55 8.28 7.80 3kf3B1 THR 518 HA -0.01 0.00 0.52 -0.75 4.39 4.14 3kf3B1 THR 518 HB -0.02 0.05 0.13 -0.04 4.32 4.44 3kf3B1 THR 518 HG23 0.00 -0.04 0.13 -0.04 1.22 1.27 3kf3B1 GLU 519 H -0.01 0.07 0.25 -0.55 8.60 8.36 3kf3B1 GLU 519 HA -0.01 0.05 0.69 -0.75 4.29 4.27 3kf3B1 GLU 519 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 3kf3B1 GLU 519 HB3 -0.01 0.02 0.05 -0.04 1.99 2.02 3kf3B1 GLU 519 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 3kf3B1 GLU 519 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 3kf3B1 GLU 520 H -0.01 -0.02 0.05 -0.55 8.60 8.07 3kf3B1 GLU 520 HA -0.01 0.23 0.75 -0.75 4.29 4.50 3kf3B1 GLU 520 HB2 -0.02 -0.06 -0.03 -0.04 2.09 1.94 3kf3B1 GLU 520 HB3 -0.02 0.11 0.01 -0.04 1.99 2.05 3kf3B1 GLU 520 HG2 -0.01 -0.11 -0.13 -0.04 2.34 2.04 3kf3B1 GLU 520 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.27 3kf3B1 PRO 521 HA -0.01 0.34 0.46 -0.51 4.44 4.71 3kf3B1 PRO 521 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.11 3kf3B1 PRO 521 HB3 -0.01 0.03 -0.18 -0.04 2.02 1.82 3kf3B1 PRO 521 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 3kf3B1 PRO 521 HG3 -0.01 0.13 -0.09 -0.04 2.03 2.02 3kf3B1 PRO 521 HD2 -0.02 0.07 0.10 -0.04 3.68 3.79 3kf3B1 PRO 521 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 3kf3B1 LEU 522 H -0.07 0.21 0.23 -0.55 8.37 8.19 3kf3B1 LEU 522 HA -0.20 0.16 0.76 -0.75 4.35 4.32 3kf3B1 LEU 522 HB2 -0.20 0.01 -0.00 -0.04 1.64 1.40 3kf3B1 LEU 522 HB3 -0.36 0.00 0.10 -0.04 1.64 1.34 3kf3B1 LEU 522 HG -1.44 -0.04 -0.14 -0.04 1.64 -0.01 3kf3B1 LEU 522 HD13 -0.22 0.03 0.11 -0.04 0.93 0.81 3kf3B1 LEU 522 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.68 3kf3B1 PHE 523 H 0.01 0.16 0.12 -0.55 8.34 8.07 3kf3B1 PHE 523 HA 0.04 0.38 1.08 -0.75 4.62 5.37 3kf3B1 PHE 523 HB2 -0.28 -0.04 0.02 -0.04 3.15 2.81 3kf3B1 PHE 523 HB3 -0.29 0.04 -0.10 -0.04 3.06 2.67 3kf3B1 PHE 523 HD2 0.10 0.03 -0.13 -0.04 7.28 7.24 3kf3B1 PHE 523 HE2 0.29 0.06 -0.23 -0.04 7.38 7.45 3kf3B1 PHE 523 HZ 0.19 -0.02 -0.31 -0.04 7.32 7.14 3kf3B1 GLU 524 H 0.13 0.57 0.23 -0.55 8.60 8.98 3kf3B1 GLU 524 HA 0.02 0.31 0.88 -0.75 4.29 4.76 3kf3B1 GLU 524 HB2 0.03 0.02 -0.07 -0.04 2.09 2.03 3kf3B1 GLU 524 HB3 0.06 -0.08 0.08 -0.04 1.99 2.01 3kf3B1 GLU 524 HG2 0.03 -0.03 -0.60 -0.04 2.34 1.70 3kf3B1 GLU 524 HG3 0.02 0.07 -0.42 -0.04 2.34 1.96 3kf3B1 LEU 525 H -0.02 0.72 0.14 -0.55 8.37 8.67 3kf3B1 LEU 525 HA 0.07 0.14 0.86 -0.75 4.35 4.66 3kf3B1 LEU 525 HB2 -0.03 -0.07 0.09 -0.04 1.64 1.59 3kf3B1 LEU 525 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.58 3kf3B1 LEU 525 HG -0.15 0.07 -0.04 -0.04 1.64 1.47 3kf3B1 LEU 525 HD13 -0.16 0.00 -0.09 -0.04 0.93 0.64 3kf3B1 LEU 525 HD23 -0.54 -0.01 -0.23 -0.04 0.89 0.06 3kf3B1 GLU 526 H 0.08 0.37 0.23 -0.55 8.60 8.73 3kf3B1 GLU 526 HA 0.03 -0.05 0.48 -0.75 4.29 3.99 3kf3B1 GLU 526 HB2 0.04 0.04 -0.00 -0.04 2.09 2.12 3kf3B1 GLU 526 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 3kf3B1 GLU 526 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 3kf3B1 GLU 526 HG3 0.02 0.01 -0.06 -0.04 2.34 2.27 3kf3B1 SER 527 H 0.07 0.44 0.05 -0.55 8.46 8.47 3kf3B1 SER 527 HA 0.04 0.26 0.84 -0.75 4.49 4.88 3kf3B1 SER 527 HB2 0.04 0.04 -0.12 -0.04 3.95 3.87 3kf3B1 SER 527 HB3 0.06 -0.13 0.09 -0.04 3.93 3.91 3kf3B1 VAL 528 H 0.05 0.73 0.29 -0.55 8.24 8.76 3kf3B1 VAL 528 HA 0.10 0.24 0.97 -0.75 4.13 4.69 3kf3B1 VAL 528 HB 0.04 -0.08 0.10 -0.04 2.12 2.14 3kf3B1 VAL 528 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.78 3kf3B1 VAL 528 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.73 3kf3B1 ILE 529 H 0.12 0.58 0.27 -0.55 8.25 8.67 3kf3B1 ILE 529 HA 0.10 0.33 1.05 -0.75 4.18 4.90 3kf3B1 ILE 529 HB 0.10 -0.04 0.17 -0.04 1.89 2.08 3kf3B1 ILE 529 HG12 0.06 0.04 0.02 -0.04 1.49 1.56 3kf3B1 ILE 529 HG13 0.07 -0.13 -0.47 -0.04 1.21 0.65 3kf3B1 ILE 529 HG23 0.08 0.00 -0.10 -0.04 0.93 0.87 3kf3B1 ILE 529 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.83 3kf3B1 ILE 530 H 0.15 0.69 0.30 -0.55 8.25 8.84 3kf3B1 ILE 530 HA 0.23 0.29 1.18 -0.75 4.18 5.12 3kf3B1 ILE 530 HB 0.19 -0.08 0.14 -0.04 1.89 2.10 3kf3B1 ILE 530 HG12 0.16 0.01 -0.07 -0.04 1.49 1.55 3kf3B1 ILE 530 HG13 0.12 -0.08 -0.25 -0.04 1.21 0.96 3kf3B1 ILE 530 HG23 0.25 0.01 -0.09 -0.04 0.93 1.06 3kf3B1 ILE 530 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 3kf3B1 ARG 531 H 0.23 0.65 0.37 -0.55 8.46 9.16 3kf3B1 ARG 531 HA 0.10 0.21 1.22 -0.75 4.34 5.12 3kf3B1 ARG 531 HB2 0.07 -0.08 0.04 -0.04 1.90 1.89 3kf3B1 ARG 531 HB3 -0.00 0.12 0.03 -0.04 1.80 1.90 3kf3B1 ARG 531 HG2 0.03 0.03 -0.09 -0.04 1.67 1.59 3kf3B1 ARG 531 HG3 0.10 -0.09 -0.54 -0.04 1.67 1.10 3kf3B1 ARG 531 HD2 0.08 -0.02 -0.17 -0.04 3.22 3.08 3kf3B1 ARG 531 HD3 0.08 -0.02 -0.11 -0.04 3.22 3.13 3kf3B1 GLU 532 H -0.25 0.53 0.33 -0.55 8.60 8.66 3kf3B1 GLU 532 HA -0.42 0.22 1.03 -0.75 4.29 4.37 3kf3B1 GLU 532 HB2 -0.05 0.00 0.13 -0.04 2.09 2.14 3kf3B1 GLU 532 HB3 -0.41 -0.17 0.25 -0.04 1.99 1.61 3kf3B1 GLU 532 HG2 -0.38 0.17 0.01 -0.04 2.34 2.10 3kf3B1 GLU 532 HG3 -0.83 0.01 0.13 -0.04 2.34 1.61 3kf3B1 LEU 533 H -0.30 0.79 0.35 -0.55 8.37 8.66 3kf3B1 LEU 533 HA -0.11 0.24 1.05 -0.75 4.35 4.78 3kf3B1 LEU 533 HB2 -0.09 -0.02 -0.14 -0.04 1.64 1.36 3kf3B1 LEU 533 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 3kf3B1 LEU 533 HG -0.04 0.06 -0.15 -0.04 1.64 1.47 3kf3B1 LEU 533 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.55 3kf3B1 LEU 533 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.64 3kf3B1 ASN 534 H -0.07 0.57 0.30 -0.55 8.53 8.79 3kf3B1 ASN 534 HA -0.08 0.11 0.57 -0.75 4.76 4.61 3kf3B1 ASN 534 HB2 -0.08 -0.01 -0.24 -0.04 2.88 2.51 3kf3B1 ASN 534 HB3 -0.05 -0.01 -0.05 -0.04 2.79 2.64 3kf3B1 ASN 534 HD21 -0.04 0.03 0.00 -0.04 7.03 6.98 3kf3B1 ASN 534 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.58 3kf3B1 LYS 535 H -0.03 0.19 0.04 -0.55 8.42 8.06 3kf3B1 LYS 535 HA -0.06 0.09 0.11 -0.75 4.32 3.70 3kf3B1 LYS 535 HB2 0.12 0.01 0.05 -0.04 1.87 2.01 3kf3B1 LYS 535 HB3 -0.05 0.16 -0.02 -0.04 1.79 1.83 3kf3B1 LYS 535 HG2 -0.02 -0.05 0.11 -0.04 1.46 1.45 3kf3B1 LYS 535 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 3kf3B1 LYS 535 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 3kf3B1 LYS 535 HD3 -0.02 0.20 0.10 -0.04 1.68 1.92 3kf3B1 LYS 535 HE2 -0.05 0.05 0.05 -0.04 2.99 3.00 3kf3B1 LYS 535 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.90