============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 6 1.000 12.463 -32.135 0.516 -99.200 -91.000 PHE 9 1.000 19.096 -36.769 -0.039 -99.200 -91.000 PHE 16 1.000 28.844 -32.488 0.037 -99.200 -91.000 TYR 20 0.840 32.470 -28.087 -3.444 -99.200 -91.000 TYR 37 0.840 35.889 -41.470 -10.703 -99.200 -91.000 TRP 53 1.040 18.024 -39.537 4.163 -99.200 -91.000 TRP6 53 1.020 19.822 -38.315 5.118 -99.200 -91.000 HIS 70 0.900 36.708 -29.716 -6.721 -99.200 -91.000 TRP 71 1.040 33.061 -26.394 -13.335 -99.200 -91.000 TRP6 71 1.020 34.438 -26.283 -15.258 -99.200 -91.000 HIS 72 0.900 31.099 -22.643 -8.563 -99.200 -91.000 PHE 76 1.000 39.324 -25.306 -13.347 -99.200 -91.000 HIS 77 0.900 42.848 -18.223 -12.425 -99.200 -91.000 TYR 79 0.840 38.296 -21.054 -22.821 -99.200 -91.000 PHE 80 1.000 34.649 -14.647 -20.707 -99.200 -91.000 TYR 86 0.840 26.564 -19.934 0.342 -99.200 -91.000 PHE 103 1.000 3.689 -30.749 -23.895 -99.200 -91.000 TRP 105 1.040 0.721 -19.412 -22.849 -99.200 -91.000 TRP6 105 1.020 2.774 -18.566 -21.994 -99.200 -91.000 TRP 121 1.040 13.135 -4.193 -9.315 -99.200 -91.000 TRP6 121 1.020 13.568 -5.411 -7.334 -99.200 -91.000 PHE 132 1.000 17.162 -1.416 -25.904 -99.200 -91.000 HIS 171 0.900 12.176 -6.085 -54.955 -99.200 -91.000 TRP 174 1.040 12.089 -9.917 -56.391 -99.200 -91.000 TRP6 174 1.020 14.046 -9.301 -55.208 -99.200 -91.000 HIS 177 0.900 13.519 -21.225 -51.682 -99.200 -91.000 TYR 186 0.840 26.769 -8.108 -43.262 -99.200 -91.000 HIS 192 0.900 30.282 -18.458 -28.141 -99.200 -91.000 HIS 214 0.900 43.004 -8.877 -30.505 -99.200 -91.000 PHE 236 1.000 18.971 -11.526 -41.417 -99.200 -91.000 TYR 237 0.840 21.070 -10.925 -36.021 -99.200 -91.000 PHE 250 1.000 34.410 -4.309 -23.721 -99.200 -91.000 TYR 252 0.840 36.203 1.244 -31.912 -99.200 -91.000 HIS 263 0.900 24.328 0.658 -45.369 -99.200 -91.000 TRP 266 1.040 17.496 -7.201 -34.320 -99.200 -91.000 TRP6 266 1.020 15.171 -7.448 -33.939 -99.200 -91.000 HIS 268 0.900 21.513 -9.930 -29.777 -99.200 -91.000 TYR 273 0.840 33.590 -11.553 -18.492 -99.200 -91.000 PHE 278 1.000 28.439 -2.962 -20.680 -99.200 -91.000 TYR 283 0.840 34.433 -1.004 -15.054 -99.200 -91.000 HIS 285 0.900 34.134 3.705 -20.703 -99.200 -91.000 PHE 296 1.000 22.921 -5.039 -23.178 -99.200 -91.000 PHE 298 1.000 23.575 -8.617 -17.842 -99.200 -91.000 HIS 301 0.900 23.889 -18.244 -17.867 -99.200 -91.000 TRP 302 1.040 32.322 -10.660 -13.541 -99.200 -91.000 TRP6 302 1.020 33.126 -8.808 -14.774 -99.200 -91.000 PHE 307 1.000 23.567 -24.508 -14.564 -99.200 -91.000 TRP 313 1.040 16.250 -5.343 -20.679 -99.200 -91.000 TRP6 313 1.020 18.178 -6.372 -19.771 -99.200 -91.000 TRP 319 1.040 9.333 -6.790 -35.489 -99.200 -91.000 TRP6 319 1.020 8.441 -7.718 -37.481 -99.200 -91.000 PHE 326 1.000 8.311 -17.731 -10.300 -99.200 -91.000 TRP 332 1.040 11.823 -10.434 -5.906 -99.200 -91.000 TRP6 332 1.020 10.358 -11.867 -4.713 -99.200 -91.000 PHE 333 1.000 14.359 -16.211 -3.450 -99.200 -91.000 TYR 338 0.840 25.351 -11.475 -3.665 -99.200 -91.000 HIS 346 0.900 31.059 -10.595 -8.444 -99.200 -91.000 HIS 350 0.900 35.467 -11.337 -9.575 -99.200 -91.000 PHE 353 1.000 40.482 -9.533 -6.496 -99.200 -91.000 PHE 357 1.000 47.862 -13.363 -13.915 -99.200 -91.000 PHE 367 1.000 55.675 -15.168 -18.646 -99.200 -91.000 PHE 380 1.000 49.502 -15.316 -18.821 -99.200 -91.000 HIS 401 0.900 51.287 -26.635 -7.060 -99.200 -91.000 HIS 403 0.900 42.238 -25.720 -16.215 -99.200 -91.000 TYR 413 0.840 48.573 -21.725 -27.216 -99.200 -91.000 PHE 414 1.000 45.170 -14.925 -26.521 -99.200 -91.000 PHE 423 1.000 33.381 -18.921 -2.414 -99.200 -91.000 TYR 431 0.840 49.103 -20.653 -5.302 -99.200 -91.000 TRP 433 1.040 53.755 -13.418 -12.301 -99.200 -91.000 TRP6 433 1.020 53.377 -13.818 -14.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k40B1 MET 1 HA 0.07 -0.11 0.22 -0.75 4.52 3.95 3k40B1 MET 1 HB2 0.10 -0.01 0.05 -0.04 2.15 2.25 3k40B1 MET 1 HB3 0.08 0.03 0.05 -0.04 2.03 2.15 3k40B1 MET 1 HG2 0.13 0.05 -0.33 -0.04 2.63 2.45 3k40B1 MET 1 HG3 0.14 -0.13 -0.05 -0.04 2.56 2.48 3k40B1 MET 1 HE3 0.13 -0.01 -0.04 -0.04 2.10 2.15 3k40B1 GLU 2 H 0.08 0.01 0.12 -0.55 8.60 8.26 3k40B1 GLU 2 HA 0.04 0.31 0.90 -0.75 4.29 4.78 3k40B1 GLU 2 HB2 0.06 -0.09 0.09 -0.04 2.09 2.11 3k40B1 GLU 2 HB3 0.04 -0.06 0.19 -0.04 1.99 2.13 3k40B1 GLU 2 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 3k40B1 GLU 2 HG3 0.04 0.01 0.04 -0.04 2.34 2.38 3k40B1 ALA 3 H 0.05 0.19 0.17 -0.55 8.40 8.27 3k40B1 ALA 3 HA 0.18 0.09 0.24 -0.75 4.34 4.10 3k40B1 ALA 3 HB3 0.09 0.04 0.10 -0.04 1.41 1.59 3k40B1 PRO 4 HA 0.05 0.10 0.47 -0.51 4.44 4.55 3k40B1 PRO 4 HB2 0.07 0.00 0.03 -0.04 2.28 2.34 3k40B1 PRO 4 HB3 0.05 0.08 0.07 -0.04 2.02 2.18 3k40B1 PRO 4 HG2 0.05 0.08 0.06 -0.04 2.03 2.18 3k40B1 PRO 4 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 3k40B1 PRO 4 HD2 0.07 0.04 -0.06 -0.04 3.68 3.68 3k40B1 PRO 4 HD3 0.06 0.09 0.15 -0.04 3.65 3.90 3k40B1 GLU 5 H 0.10 0.16 -0.19 -0.55 8.60 8.13 3k40B1 GLU 5 HA 0.13 0.04 0.50 -0.75 4.29 4.21 3k40B1 GLU 5 HB2 0.13 -0.04 0.13 -0.04 2.09 2.28 3k40B1 GLU 5 HB3 0.15 0.10 0.00 -0.04 1.99 2.19 3k40B1 GLU 5 HG2 0.50 -0.06 0.09 -0.04 2.34 2.83 3k40B1 GLU 5 HG3 0.26 0.02 0.06 -0.04 2.34 2.64 3k40B1 PHE 6 H 0.20 0.59 -0.08 -0.55 8.34 8.50 3k40B1 PHE 6 HA -0.02 0.00 0.50 -0.75 4.62 4.35 3k40B1 PHE 6 HB2 0.01 0.05 -0.01 -0.04 3.15 3.15 3k40B1 PHE 6 HB3 -0.01 0.06 0.10 -0.04 3.06 3.17 3k40B1 PHE 6 HD2 -0.03 -0.01 -0.01 -0.04 7.28 7.19 3k40B1 PHE 6 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.25 3k40B1 PHE 6 HZ -0.05 0.02 -0.04 -0.04 7.32 7.21 3k40B1 LYS 7 H -0.03 0.70 -0.13 -0.55 8.42 8.41 3k40B1 LYS 7 HA -0.62 0.02 0.43 -0.75 4.32 3.40 3k40B1 LYS 7 HB2 -0.07 0.11 0.17 -0.04 1.87 2.04 3k40B1 LYS 7 HB3 -0.13 -0.03 0.03 -0.04 1.79 1.60 3k40B1 LYS 7 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.33 3k40B1 LYS 7 HG3 0.08 0.16 0.08 -0.04 1.46 1.74 3k40B1 LYS 7 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.65 3k40B1 LYS 7 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3k40B1 LYS 7 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 3k40B1 LYS 7 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3k40B1 ASP 8 H -0.17 0.46 -0.12 -0.55 8.40 8.02 3k40B1 ASP 8 HA -0.15 0.03 0.42 -0.75 4.63 4.18 3k40B1 ASP 8 HB2 -0.11 0.07 0.22 -0.04 2.71 2.84 3k40B1 ASP 8 HB3 0.17 -0.04 0.05 -0.04 2.70 2.83 3k40B1 PHE 9 H -0.72 0.57 -0.13 -0.55 8.34 7.51 3k40B1 PHE 9 HA -1.85 -0.02 0.34 -0.75 4.62 2.33 3k40B1 PHE 9 HB2 -1.49 -0.02 0.13 -0.04 3.15 1.74 3k40B1 PHE 9 HB3 -0.55 0.12 0.21 -0.04 3.06 2.80 3k40B1 PHE 9 HD2 -0.14 -0.01 0.02 -0.04 7.28 7.11 3k40B1 PHE 9 HE2 0.10 0.02 -0.03 -0.04 7.38 7.43 3k40B1 PHE 9 HZ 0.07 0.03 -0.04 -0.04 7.32 7.34 3k40B1 ALA 10 H -0.58 0.86 0.03 -0.55 8.40 8.17 3k40B1 ALA 10 HA -0.50 0.00 0.35 -0.75 4.34 3.43 3k40B1 ALA 10 HB3 -0.66 0.01 0.10 -0.04 1.41 0.81 3k40B1 LYS 11 H -0.34 0.61 -0.21 -0.55 8.42 7.92 3k40B1 LYS 11 HA -0.14 0.00 0.40 -0.75 4.32 3.83 3k40B1 LYS 11 HB2 -0.15 0.13 0.15 -0.04 1.87 1.96 3k40B1 LYS 11 HB3 -0.08 -0.06 0.03 -0.04 1.79 1.64 3k40B1 LYS 11 HG2 -0.13 -0.06 0.03 -0.04 1.46 1.26 3k40B1 LYS 11 HG3 -0.22 0.11 0.10 -0.04 1.46 1.41 3k40B1 LYS 11 HD2 -0.10 0.00 -0.05 -0.04 1.69 1.50 3k40B1 LYS 11 HD3 -0.07 -0.03 -0.00 -0.04 1.68 1.54 3k40B1 LYS 11 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.85 3k40B1 LYS 11 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 3k40B1 THR 12 H -0.19 0.53 -0.13 -0.55 8.28 7.94 3k40B1 THR 12 HA 0.06 0.00 0.59 -0.75 4.39 4.29 3k40B1 THR 12 HB 0.02 0.13 0.16 -0.04 4.32 4.59 3k40B1 THR 12 HG23 0.35 -0.03 -0.03 -0.04 1.22 1.47 3k40B1 MET 13 H -0.15 0.58 -0.15 -0.55 8.47 8.20 3k40B1 MET 13 HA 0.08 0.01 0.52 -0.75 4.52 4.38 3k40B1 MET 13 HB2 -0.30 0.02 0.10 -0.04 2.15 1.93 3k40B1 MET 13 HB3 -0.22 0.14 0.17 -0.04 2.03 2.07 3k40B1 MET 13 HG2 -0.15 0.00 -0.01 -0.04 2.63 2.43 3k40B1 MET 13 HG3 -0.01 -0.04 -0.11 -0.04 2.56 2.36 3k40B1 MET 13 HE3 -0.14 0.01 -0.03 -0.04 2.10 1.90 3k40B1 VAL 14 H -0.06 0.52 -0.12 -0.55 8.24 8.03 3k40B1 VAL 14 HA 0.02 -0.01 0.45 -0.75 4.13 3.84 3k40B1 VAL 14 HB -0.04 0.19 0.21 -0.04 2.12 2.44 3k40B1 VAL 14 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 3k40B1 VAL 14 HG23 -0.06 0.06 0.04 -0.04 0.95 0.94 3k40B1 ASP 15 H 0.03 0.48 -0.15 -0.55 8.40 8.22 3k40B1 ASP 15 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 3k40B1 ASP 15 HB2 0.10 0.22 0.20 -0.04 2.71 3.18 3k40B1 ASP 15 HB3 0.07 -0.04 0.01 -0.04 2.70 2.69 3k40B1 PHE 16 H 0.22 0.44 -0.28 -0.55 8.34 8.17 3k40B1 PHE 16 HA 0.08 0.02 0.37 -0.75 4.62 4.33 3k40B1 PHE 16 HB2 0.08 0.03 0.10 -0.04 3.15 3.33 3k40B1 PHE 16 HB3 0.05 0.08 0.18 -0.04 3.06 3.33 3k40B1 PHE 16 HD2 0.06 0.02 -0.14 -0.04 7.28 7.18 3k40B1 PHE 16 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.26 3k40B1 PHE 16 HZ 0.00 0.02 -0.10 -0.04 7.32 7.21 3k40B1 ILE 17 H 0.23 0.73 -0.02 -0.55 8.25 8.64 3k40B1 ILE 17 HA 0.22 0.01 0.48 -0.75 4.18 4.14 3k40B1 ILE 17 HB 0.15 0.10 0.19 -0.04 1.89 2.29 3k40B1 ILE 17 HG12 0.22 -0.05 0.03 -0.04 1.49 1.65 3k40B1 ILE 17 HG13 0.27 0.08 0.09 -0.04 1.21 1.60 3k40B1 ILE 17 HG23 0.26 -0.03 -0.10 -0.04 0.93 1.02 3k40B1 ILE 17 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 3k40B1 ALA 18 H 0.07 0.59 -0.12 -0.55 8.40 8.40 3k40B1 ALA 18 HA 0.17 -0.03 0.43 -0.75 4.34 4.15 3k40B1 ALA 18 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 3k40B1 GLU 19 H -0.02 0.60 -0.12 -0.55 8.60 8.51 3k40B1 GLU 19 HA -0.05 -0.01 0.37 -0.75 4.29 3.85 3k40B1 GLU 19 HB2 -0.14 0.11 0.19 -0.04 2.09 2.20 3k40B1 GLU 19 HB3 -0.12 -0.02 -0.07 -0.04 1.99 1.74 3k40B1 GLU 19 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 3k40B1 GLU 19 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.25 3k40B1 TYR 20 H -0.12 0.63 -0.18 -0.55 8.29 8.08 3k40B1 TYR 20 HA -0.20 0.04 0.37 -0.75 4.56 4.01 3k40B1 TYR 20 HB2 -0.53 -0.01 0.07 -0.04 3.06 2.55 3k40B1 TYR 20 HB3 -0.14 0.07 0.19 -0.04 2.98 3.06 3k40B1 TYR 20 HD2 0.02 0.01 -0.04 -0.04 7.15 7.09 3k40B1 TYR 20 HE2 0.18 -0.01 -0.07 -0.04 6.85 6.92 3k40B1 LEU 21 H 0.05 0.60 -0.04 -0.55 8.37 8.44 3k40B1 LEU 21 HA -0.37 0.02 0.30 -0.75 4.35 3.55 3k40B1 LEU 21 HB2 0.18 0.06 0.12 -0.04 1.64 1.95 3k40B1 LEU 21 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 3k40B1 LEU 21 HG 0.31 0.08 0.06 -0.04 1.64 2.05 3k40B1 LEU 21 HD13 0.12 -0.03 -0.06 -0.04 0.93 0.92 3k40B1 LEU 21 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 3k40B1 GLU 22 H -0.08 0.63 -0.12 -0.55 8.60 8.48 3k40B1 GLU 22 HA -0.23 -0.00 0.33 -0.75 4.29 3.63 3k40B1 GLU 22 HB2 -0.06 0.13 0.08 -0.04 2.09 2.21 3k40B1 GLU 22 HB3 -0.06 -0.07 0.09 -0.04 1.99 1.91 3k40B1 GLU 22 HG2 0.11 0.09 0.12 -0.04 2.34 2.62 3k40B1 GLU 22 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 3k40B1 ASN 23 H -0.24 0.37 -0.58 -0.55 8.53 7.54 3k40B1 ASN 23 HA -0.16 0.13 0.92 -0.75 4.76 4.90 3k40B1 ASN 23 HB2 -0.14 0.18 0.09 -0.04 2.88 2.97 3k40B1 ASN 23 HB3 -0.11 -0.09 0.19 -0.04 2.79 2.73 3k40B1 ASN 23 HD21 -0.06 -0.10 -0.05 -0.04 7.03 6.78 3k40B1 ASN 23 HD22 -0.09 0.45 0.11 -0.04 7.74 8.17 3k40B1 ILE 24 H -0.38 0.37 -0.18 -0.55 8.25 7.51 3k40B1 ILE 24 HA -0.40 0.10 0.30 -0.75 4.18 3.42 3k40B1 ILE 24 HB -0.50 0.11 0.18 -0.04 1.89 1.64 3k40B1 ILE 24 HG12 -0.19 -0.04 -0.01 -0.04 1.49 1.21 3k40B1 ILE 24 HG13 -0.57 0.03 0.03 -0.04 1.21 0.66 3k40B1 ILE 24 HG23 -0.28 0.01 -0.02 -0.04 0.93 0.60 3k40B1 ILE 24 HD13 -0.06 -0.02 -0.26 -0.04 0.88 0.51 3k40B1 ARG 25 H -0.20 0.09 -0.30 -0.55 8.46 7.51 3k40B1 ARG 25 HA -0.11 0.08 0.52 -0.75 4.34 4.08 3k40B1 ARG 25 HB2 -0.11 0.01 0.00 -0.04 1.90 1.76 3k40B1 ARG 25 HB3 -0.11 0.02 0.08 -0.04 1.80 1.75 3k40B1 ARG 25 HG2 -0.08 -0.02 0.04 -0.04 1.67 1.57 3k40B1 ARG 25 HG3 -0.12 -0.03 0.03 -0.04 1.67 1.51 3k40B1 ARG 25 HD2 -0.08 0.02 0.02 -0.04 3.22 3.14 3k40B1 ARG 25 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 3k40B1 GLU 26 H -0.15 0.52 -0.30 -0.55 8.60 8.13 3k40B1 GLU 26 HA -0.08 0.06 0.57 -0.75 4.29 4.09 3k40B1 GLU 26 HB2 -0.10 0.15 0.07 -0.04 2.09 2.17 3k40B1 GLU 26 HB3 -0.06 -0.07 0.05 -0.04 1.99 1.87 3k40B1 GLU 26 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 3k40B1 GLU 26 HG3 -0.09 -0.05 0.03 -0.04 2.34 2.19 3k40B1 ARG 27 H -0.18 0.33 -0.28 -0.55 8.46 7.77 3k40B1 ARG 27 HA -0.15 -0.00 0.44 -0.75 4.34 3.87 3k40B1 ARG 27 HB2 -0.41 0.09 0.08 -0.04 1.90 1.62 3k40B1 ARG 27 HB3 -0.91 0.06 -0.03 -0.04 1.80 0.88 3k40B1 ARG 27 HG2 -0.26 -0.03 0.01 -0.04 1.67 1.35 3k40B1 ARG 27 HG3 -0.43 -0.07 0.02 -0.04 1.67 1.15 3k40B1 ARG 27 HD2 -0.20 0.03 -0.03 -0.04 3.22 2.98 3k40B1 ARG 27 HD3 -0.12 0.02 -0.04 -0.04 3.22 3.04 3k40B1 ARG 28 H -0.05 0.08 0.16 -0.55 8.46 8.10 3k40B1 ARG 28 HA 0.01 0.13 0.64 -0.75 4.34 4.36 3k40B1 ARG 28 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 3k40B1 ARG 28 HB3 0.01 0.03 0.12 -0.04 1.80 1.93 3k40B1 ARG 28 HG2 -0.00 0.06 0.03 -0.04 1.67 1.71 3k40B1 ARG 28 HG3 -0.01 -0.05 0.12 -0.04 1.67 1.69 3k40B1 ARG 28 HD2 0.00 0.06 0.06 -0.04 3.22 3.30 3k40B1 ARG 28 HD3 0.00 -0.04 0.04 -0.04 3.22 3.19 3k40B1 VAL 29 H 0.06 0.26 0.12 -0.55 8.24 8.12 3k40B1 VAL 29 HA 0.16 0.05 0.44 -0.75 4.13 4.04 3k40B1 VAL 29 HB 0.26 -0.07 -0.12 -0.04 2.12 2.14 3k40B1 VAL 29 HG13 0.14 0.01 -0.19 -0.04 0.97 0.89 3k40B1 VAL 29 HG23 0.08 0.04 -0.44 -0.04 0.95 0.59 3k40B1 LEU 30 H 0.03 0.09 -0.16 -0.55 8.37 7.79 3k40B1 LEU 30 HA 0.03 0.17 0.87 -0.75 4.35 4.66 3k40B1 LEU 30 HB2 -0.01 -0.07 0.10 -0.04 1.64 1.62 3k40B1 LEU 30 HB3 -0.01 0.12 -0.11 -0.04 1.64 1.60 3k40B1 LEU 30 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 3k40B1 LEU 30 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 3k40B1 LEU 30 HD23 0.03 0.00 0.04 -0.04 0.89 0.91 3k40B1 PRO 31 HA -0.04 0.06 0.54 -0.51 4.44 4.49 3k40B1 PRO 31 HB2 -0.07 0.05 0.02 -0.04 2.28 2.24 3k40B1 PRO 31 HB3 -0.12 0.10 0.11 -0.04 2.02 2.06 3k40B1 PRO 31 HG2 -0.08 -0.06 -0.02 -0.04 2.03 1.83 3k40B1 PRO 31 HG3 -0.12 0.14 -0.12 -0.04 2.03 1.89 3k40B1 PRO 31 HD2 -0.02 0.04 0.17 -0.04 3.68 3.83 3k40B1 PRO 31 HD3 -0.03 0.21 0.11 -0.04 3.65 3.90 3k40B1 GLU 32 H -0.06 0.12 0.26 -0.55 8.60 8.37 3k40B1 GLU 32 HA -0.04 0.13 0.67 -0.75 4.29 4.30 3k40B1 GLU 32 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.06 3k40B1 GLU 32 HB3 -0.02 0.04 0.14 -0.04 1.99 2.10 3k40B1 GLU 32 HG2 -0.07 -0.00 -0.07 -0.04 2.34 2.15 3k40B1 GLU 32 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 3k40B1 VAL 33 H -0.16 0.10 0.02 -0.55 8.24 7.65 3k40B1 VAL 33 HA -0.09 0.03 0.42 -0.75 4.13 3.74 3k40B1 VAL 33 HB -0.41 -0.01 0.03 -0.04 2.12 1.68 3k40B1 VAL 33 HG13 -0.24 -0.00 -0.01 -0.04 0.97 0.67 3k40B1 VAL 33 HG23 -0.87 0.05 -0.22 -0.04 0.95 -0.14 3k40B1 LYS 34 H 0.00 0.06 0.13 -0.55 8.42 8.06 3k40B1 LYS 34 HA 0.00 0.24 0.72 -0.75 4.32 4.53 3k40B1 LYS 34 HB2 0.04 0.00 -0.02 -0.04 1.87 1.86 3k40B1 LYS 34 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 3k40B1 LYS 34 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 3k40B1 LYS 34 HG3 -0.00 0.14 -0.11 -0.04 1.46 1.45 3k40B1 LYS 34 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3k40B1 LYS 34 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 3k40B1 LYS 34 HE2 0.06 0.01 0.06 -0.04 2.99 3.08 3k40B1 LYS 34 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 3k40B1 PRO 35 HA 0.11 -0.01 0.50 -0.51 4.44 4.53 3k40B1 PRO 35 HB2 0.04 0.02 0.05 -0.04 2.28 2.34 3k40B1 PRO 35 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 3k40B1 PRO 35 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 3k40B1 PRO 35 HG3 0.03 0.07 0.09 -0.04 2.03 2.19 3k40B1 PRO 35 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 3k40B1 PRO 35 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 3k40B1 GLY 36 H 0.08 0.08 0.20 -0.55 8.43 8.24 3k40B1 GLY 36 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 3k40B1 GLY 36 HA3 0.03 0.20 0.69 -0.51 4.01 4.42 3k40B1 TYR 37 H 0.29 0.29 -0.01 -0.55 8.29 8.31 3k40B1 TYR 37 HA 0.00 0.08 0.23 -0.75 4.56 4.12 3k40B1 TYR 37 HB2 0.00 -0.03 0.08 -0.04 3.06 3.08 3k40B1 TYR 37 HB3 0.00 0.27 0.10 -0.04 2.98 3.31 3k40B1 TYR 37 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 3k40B1 TYR 37 HE2 0.00 0.08 -0.01 -0.04 6.85 6.88 3k40B1 LEU 38 H -0.45 -0.07 -0.31 -0.55 8.37 6.99 3k40B1 LEU 38 HA -0.72 0.19 0.22 -0.75 4.35 3.28 3k40B1 LEU 38 HB2 -0.98 0.02 0.03 -0.04 1.64 0.67 3k40B1 LEU 38 HB3 -0.33 -0.07 0.05 -0.04 1.64 1.24 3k40B1 LEU 38 HG -0.26 0.04 -0.03 -0.04 1.64 1.35 3k40B1 LEU 38 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 3k40B1 LEU 38 HD23 -0.12 -0.01 -0.24 -0.04 0.89 0.48 3k40B1 LYS 39 H -0.15 0.02 -0.07 -0.55 8.42 7.67 3k40B1 LYS 39 HA -0.08 0.05 0.30 -0.75 4.32 3.83 3k40B1 LYS 39 HB2 -0.06 -0.07 0.10 -0.04 1.87 1.80 3k40B1 LYS 39 HB3 -0.05 0.08 0.10 -0.04 1.79 1.88 3k40B1 LYS 39 HG2 -0.03 0.04 -0.20 -0.04 1.46 1.23 3k40B1 LYS 39 HG3 -0.03 0.02 0.00 -0.04 1.46 1.40 3k40B1 LYS 39 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 3k40B1 LYS 39 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 3k40B1 LYS 39 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 3k40B1 LYS 39 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 3k40B1 PRO 40 HA -0.02 0.05 0.34 -0.51 4.44 4.29 3k40B1 PRO 40 HB2 -0.00 0.06 -0.09 -0.04 2.28 2.21 3k40B1 PRO 40 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 3k40B1 PRO 40 HG2 -0.00 0.07 -0.01 -0.04 2.03 2.05 3k40B1 PRO 40 HG3 -0.01 -0.04 0.02 -0.04 2.03 1.95 3k40B1 PRO 40 HD2 -0.09 0.29 -0.67 -0.04 3.68 3.17 3k40B1 PRO 40 HD3 -0.05 0.02 -0.02 -0.04 3.65 3.55 3k40B1 LEU 41 H -0.07 0.50 -0.46 -0.55 8.37 7.79 3k40B1 LEU 41 HA -0.01 0.04 0.58 -0.75 4.35 4.20 3k40B1 LEU 41 HB2 -0.08 0.17 0.13 -0.04 1.64 1.82 3k40B1 LEU 41 HB3 -0.00 -0.11 0.05 -0.04 1.64 1.53 3k40B1 LEU 41 HG 0.00 0.16 0.05 -0.04 1.64 1.82 3k40B1 LEU 41 HD13 0.12 -0.03 0.02 -0.04 0.93 1.00 3k40B1 LEU 41 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.84 3k40B1 ILE 42 H -0.04 0.44 -0.09 -0.55 8.25 8.01 3k40B1 ILE 42 HA -0.02 0.13 0.88 -0.75 4.18 4.42 3k40B1 ILE 42 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 3k40B1 ILE 42 HG12 -0.06 0.06 -0.04 -0.04 1.49 1.41 3k40B1 ILE 42 HG13 -0.04 0.15 -0.15 -0.04 1.21 1.13 3k40B1 ILE 42 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3k40B1 ILE 42 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.67 3k40B1 PRO 43 HA -0.01 0.06 0.44 -0.51 4.44 4.41 3k40B1 PRO 43 HB2 -0.01 0.17 0.03 -0.04 2.28 2.43 3k40B1 PRO 43 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.05 3k40B1 PRO 43 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 3k40B1 PRO 43 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 3k40B1 PRO 43 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 3k40B1 PRO 43 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 3k40B1 ASP 44 H -0.01 0.08 0.16 -0.55 8.40 8.07 3k40B1 ASP 44 HA -0.02 0.26 0.70 -0.75 4.63 4.82 3k40B1 ASP 44 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.79 3k40B1 ASP 44 HB3 -0.01 0.06 0.07 -0.04 2.70 2.77 3k40B1 ALA 45 H -0.01 0.13 -0.21 -0.55 8.40 7.76 3k40B1 ALA 45 HA -0.01 0.12 0.60 -0.75 4.34 4.30 3k40B1 ALA 45 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.33 3k40B1 ALA 46 H -0.00 0.08 0.06 -0.55 8.40 7.99 3k40B1 ALA 46 HA -0.00 0.09 0.45 -0.75 4.34 4.13 3k40B1 ALA 46 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3k40B1 PRO 47 HA -0.01 0.04 0.57 -0.51 4.44 4.53 3k40B1 PRO 47 HB2 -0.01 0.23 0.01 -0.04 2.28 2.48 3k40B1 PRO 47 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 3k40B1 PRO 47 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 3k40B1 PRO 47 HG3 -0.00 -0.04 0.07 -0.04 2.03 2.01 3k40B1 PRO 47 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 3k40B1 PRO 47 HD3 -0.00 0.15 0.18 -0.04 3.65 3.93 3k40B1 GLU 48 H -0.01 0.08 0.15 -0.55 8.60 8.28 3k40B1 GLU 48 HA -0.00 0.12 0.54 -0.75 4.29 4.19 3k40B1 GLU 48 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.12 3k40B1 GLU 48 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 3k40B1 GLU 48 HG2 -0.00 0.03 0.04 -0.04 2.34 2.36 3k40B1 GLU 48 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 3k40B1 LYS 49 H -0.00 0.02 -0.03 -0.55 8.42 7.85 3k40B1 LYS 49 HA -0.00 0.19 0.73 -0.75 4.32 4.49 3k40B1 LYS 49 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.78 3k40B1 LYS 49 HB3 -0.00 0.11 0.01 -0.04 1.79 1.86 3k40B1 LYS 49 HG2 -0.00 -0.08 -0.14 -0.04 1.46 1.20 3k40B1 LYS 49 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 3k40B1 LYS 49 HD2 -0.00 0.09 0.01 -0.04 1.69 1.75 3k40B1 LYS 49 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 3k40B1 LYS 49 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 3k40B1 LYS 49 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 3k40B1 PRO 50 HA 0.00 0.05 0.43 -0.51 4.44 4.41 3k40B1 PRO 50 HB2 0.01 0.08 0.01 -0.04 2.28 2.35 3k40B1 PRO 50 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 3k40B1 PRO 50 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 3k40B1 PRO 50 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3k40B1 PRO 50 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 3k40B1 PRO 50 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 3k40B1 GLU 51 H -0.01 0.10 0.16 -0.55 8.60 8.31 3k40B1 GLU 51 HA -0.03 0.14 0.70 -0.75 4.29 4.34 3k40B1 GLU 51 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.07 3k40B1 GLU 51 HB3 -0.04 -0.07 0.14 -0.04 1.99 1.97 3k40B1 GLU 51 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 3k40B1 GLU 51 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 3k40B1 LYS 52 H -0.09 0.14 0.15 -0.55 8.42 8.06 3k40B1 LYS 52 HA -0.09 0.20 0.78 -0.75 4.32 4.45 3k40B1 LYS 52 HB2 -0.21 -0.07 0.13 -0.04 1.87 1.67 3k40B1 LYS 52 HB3 -0.32 -0.06 0.10 -0.04 1.79 1.47 3k40B1 LYS 52 HG2 -0.10 0.07 -0.02 -0.04 1.46 1.37 3k40B1 LYS 52 HG3 -0.09 0.02 0.02 -0.04 1.46 1.37 3k40B1 LYS 52 HD2 -0.09 0.07 0.01 -0.04 1.69 1.64 3k40B1 LYS 52 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.52 3k40B1 LYS 52 HE2 -0.24 -0.09 0.03 -0.04 2.99 2.64 3k40B1 LYS 52 HE3 -0.13 0.03 0.02 -0.04 2.99 2.86 3k40B1 TRP 53 H -0.05 0.22 0.17 -0.55 7.97 7.76 3k40B1 TRP 53 HA -0.52 0.12 0.39 -0.75 4.62 3.85 3k40B1 TRP 53 HB2 -1.92 0.05 0.09 -0.04 3.23 1.41 3k40B1 TRP 53 HB3 -0.59 0.08 0.13 -0.04 3.23 2.80 3k40B1 TRP 53 HD1 -0.09 0.01 0.08 -0.04 7.22 7.18 3k40B1 TRP 53 HE1 -0.01 0.01 0.05 -0.04 10.20 10.21 3k40B1 TRP 53 HE3 -0.17 -0.04 -0.34 -0.04 7.59 7.00 3k40B1 TRP 53 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.38 3k40B1 TRP 53 HZ3 0.11 0.04 -0.06 -0.04 7.13 7.17 3k40B1 TRP 53 HH2 0.05 0.05 -0.06 -0.04 7.19 7.19 3k40B1 GLN 54 H -1.11 0.08 -0.20 -0.55 8.47 6.70 3k40B1 GLN 54 HA -0.63 0.09 0.37 -0.75 4.36 3.43 3k40B1 GLN 54 HB2 -0.58 -0.02 0.04 -0.04 2.15 1.55 3k40B1 GLN 54 HB3 -0.46 0.08 0.01 -0.04 2.02 1.61 3k40B1 GLN 54 HG2 -0.75 0.08 0.02 -0.04 2.40 1.70 3k40B1 GLN 54 HG3 -2.40 0.01 0.01 -0.04 2.39 -0.04 3k40B1 GLN 54 HE21 -0.38 0.00 0.02 -0.04 6.97 6.58 3k40B1 GLN 54 HE22 -0.47 0.06 0.01 -0.04 7.69 7.24 3k40B1 ASP 55 H -0.25 0.18 -0.31 -0.55 8.40 7.48 3k40B1 ASP 55 HA -0.10 0.09 0.48 -0.75 4.63 4.35 3k40B1 ASP 55 HB2 -0.10 0.07 0.15 -0.04 2.71 2.78 3k40B1 ASP 55 HB3 -0.07 0.07 0.05 -0.04 2.70 2.71 3k40B1 VAL 56 H -0.09 0.27 -0.15 -0.55 8.24 7.72 3k40B1 VAL 56 HA 0.00 0.09 0.49 -0.75 4.13 3.95 3k40B1 VAL 56 HB -0.05 0.09 0.17 -0.04 2.12 2.29 3k40B1 VAL 56 HG13 0.14 0.00 -0.09 -0.04 0.97 0.98 3k40B1 VAL 56 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 3k40B1 MET 57 H 0.07 0.58 -0.06 -0.55 8.47 8.52 3k40B1 MET 57 HA 0.10 0.02 0.33 -0.75 4.52 4.21 3k40B1 MET 57 HB2 0.17 0.06 0.16 -0.04 2.15 2.50 3k40B1 MET 57 HB3 0.17 0.00 -0.07 -0.04 2.03 2.09 3k40B1 MET 57 HG2 0.74 0.02 0.00 -0.04 2.63 3.35 3k40B1 MET 57 HG3 0.67 -0.03 -0.03 -0.04 2.56 3.12 3k40B1 MET 57 HE3 -0.07 0.00 -0.03 -0.04 2.10 1.96 3k40B1 GLN 58 H -0.01 0.54 -0.13 -0.55 8.47 8.32 3k40B1 GLN 58 HA 0.03 0.00 0.49 -0.75 4.36 4.12 3k40B1 GLN 58 HB2 -0.03 0.15 0.15 -0.04 2.15 2.38 3k40B1 GLN 58 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 3k40B1 GLN 58 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.36 3k40B1 GLN 58 HG3 -0.06 0.22 0.10 -0.04 2.39 2.61 3k40B1 GLN 58 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.85 3k40B1 GLN 58 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.60 3k40B1 ASP 59 H -0.00 0.41 -0.43 -0.55 8.40 7.83 3k40B1 ASP 59 HA 0.02 0.01 0.44 -0.75 4.63 4.34 3k40B1 ASP 59 HB2 0.00 0.16 0.19 -0.04 2.71 3.03 3k40B1 ASP 59 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 3k40B1 ILE 60 H -0.03 0.44 -0.35 -0.55 8.25 7.76 3k40B1 ILE 60 HA -0.03 0.02 0.52 -0.75 4.18 3.93 3k40B1 ILE 60 HB -0.35 0.10 0.16 -0.04 1.89 1.76 3k40B1 ILE 60 HG12 -0.11 0.10 0.10 -0.04 1.49 1.53 3k40B1 ILE 60 HG13 -0.33 -0.05 0.02 -0.04 1.21 0.80 3k40B1 ILE 60 HG23 -0.33 -0.01 -0.05 -0.04 0.93 0.50 3k40B1 ILE 60 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.71 3k40B1 GLU 61 H 0.05 0.27 -0.03 -0.55 8.60 8.35 3k40B1 GLU 61 HA 0.14 0.04 0.50 -0.75 4.29 4.22 3k40B1 GLU 61 HB2 0.18 -0.02 0.13 -0.04 2.09 2.34 3k40B1 GLU 61 HB3 0.10 0.06 0.04 -0.04 1.99 2.15 3k40B1 GLU 61 HG2 0.15 -0.01 0.00 -0.04 2.34 2.44 3k40B1 GLU 61 HG3 0.11 0.03 -0.01 -0.04 2.34 2.43 3k40B1 ARG 62 H 0.05 0.27 -0.10 -0.55 8.46 8.12 3k40B1 ARG 62 HA 0.06 0.08 0.40 -0.75 4.34 4.12 3k40B1 ARG 62 HB2 0.04 -0.01 0.08 -0.04 1.90 1.96 3k40B1 ARG 62 HB3 0.03 -0.04 0.10 -0.04 1.80 1.86 3k40B1 ARG 62 HG2 0.05 0.06 -0.19 -0.04 1.67 1.55 3k40B1 ARG 62 HG3 0.04 -0.03 0.03 -0.04 1.67 1.68 3k40B1 ARG 62 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3k40B1 ARG 62 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 3k40B1 VAL 63 H 0.06 0.48 -0.11 -0.55 8.24 8.12 3k40B1 VAL 63 HA 0.14 0.19 0.76 -0.75 4.13 4.47 3k40B1 VAL 63 HB 0.03 0.11 0.11 -0.04 2.12 2.34 3k40B1 VAL 63 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 3k40B1 VAL 63 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.83 3k40B1 ILE 64 H 0.07 0.29 0.12 -0.55 8.25 8.18 3k40B1 ILE 64 HA 0.11 0.08 0.47 -0.75 4.18 4.08 3k40B1 ILE 64 HB 0.03 0.13 0.28 -0.04 1.89 2.29 3k40B1 ILE 64 HG12 0.03 0.08 0.02 -0.04 1.49 1.57 3k40B1 ILE 64 HG13 0.01 -0.06 -0.01 -0.04 1.21 1.12 3k40B1 ILE 64 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 3k40B1 ILE 64 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 3k40B1 MET 65 H 0.08 0.59 0.19 -0.55 8.47 8.78 3k40B1 MET 65 HA 0.05 -0.04 0.21 -0.75 4.52 3.98 3k40B1 MET 65 HB2 0.13 0.12 0.11 -0.04 2.15 2.47 3k40B1 MET 65 HB3 0.18 -0.02 0.03 -0.04 2.03 2.19 3k40B1 MET 65 HG2 0.14 0.24 -0.09 -0.04 2.63 2.87 3k40B1 MET 65 HG3 0.30 -0.05 -0.09 -0.04 2.56 2.67 3k40B1 MET 65 HE3 0.02 0.01 -0.03 -0.04 2.10 2.05 3k40B1 PRO 66 HA -0.03 0.03 0.49 -0.51 4.44 4.42 3k40B1 PRO 66 HB2 -0.23 0.05 -0.12 -0.04 2.28 1.94 3k40B1 PRO 66 HB3 -0.13 -0.07 0.06 -0.04 2.02 1.84 3k40B1 PRO 66 HG2 0.07 0.24 -0.11 -0.04 2.03 2.19 3k40B1 PRO 66 HG3 0.03 -0.02 0.02 -0.04 2.03 2.02 3k40B1 PRO 66 HD2 0.10 0.01 -0.91 -0.04 3.68 2.85 3k40B1 PRO 66 HD3 0.08 0.27 -0.08 -0.04 3.65 3.89 3k40B1 GLY 67 H -0.01 0.50 -0.35 -0.55 8.43 8.02 3k40B1 GLY 67 HA2 -0.20 0.11 0.66 -0.51 4.01 4.07 3k40B1 GLY 67 HA3 0.01 -0.06 0.27 -0.51 4.01 3.72 3k40B1 VAL 68 H -0.10 0.39 -0.21 -0.55 8.24 7.77 3k40B1 VAL 68 HA -0.15 -0.02 0.54 -0.75 4.13 3.75 3k40B1 VAL 68 HB -0.18 0.15 0.07 -0.04 2.12 2.12 3k40B1 VAL 68 HG13 -0.38 -0.04 -0.27 -0.04 0.97 0.23 3k40B1 VAL 68 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.74 3k40B1 THR 69 H -0.36 0.08 0.16 -0.55 8.28 7.61 3k40B1 THR 69 HA -0.64 0.25 0.74 -0.75 4.39 3.98 3k40B1 THR 69 HB -1.09 -0.09 0.16 -0.04 4.32 3.26 3k40B1 THR 69 HG23 -2.26 -0.01 -0.17 -0.04 1.22 -1.26 3k40B1 HIS 70 H -0.56 0.34 0.01 -0.55 8.41 7.65 3k40B1 HIS 70 HA -0.17 0.08 0.57 -0.75 4.63 4.35 3k40B1 HIS 70 HB2 -0.13 0.07 0.11 -0.04 3.26 3.27 3k40B1 HIS 70 HB3 -0.02 -0.08 0.04 -0.04 3.20 3.09 3k40B1 HIS 70 HD2 -0.07 0.29 -0.03 -0.04 6.97 7.12 3k40B1 HIS 70 HE1 0.16 -0.06 -0.05 -0.04 7.75 7.75 3k40B1 TRP 71 H -0.58 0.42 0.07 -0.55 7.97 7.33 3k40B1 TRP 71 HA -0.52 0.07 0.24 -0.75 4.62 3.65 3k40B1 TRP 71 HB2 -0.61 -0.01 0.04 -0.04 3.23 2.61 3k40B1 TRP 71 HB3 -0.29 -0.02 0.06 -0.04 3.23 2.94 3k40B1 TRP 71 HD1 -0.15 -0.01 0.08 -0.04 7.22 7.10 3k40B1 TRP 71 HE1 -0.11 -0.02 0.05 -0.04 10.20 10.08 3k40B1 TRP 71 HE3 -0.16 0.00 -0.01 -0.04 7.59 7.38 3k40B1 TRP 71 HZ2 -0.08 0.00 0.02 -0.04 7.44 7.33 3k40B1 TRP 71 HZ3 0.16 -0.03 -0.02 -0.04 7.13 7.20 3k40B1 TRP 71 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 3k40B1 HIS 72 H 0.09 0.05 -0.41 -0.55 8.41 7.59 3k40B1 HIS 72 HA 0.24 0.15 0.67 -0.75 4.63 4.93 3k40B1 HIS 72 HB2 0.25 0.03 -0.02 -0.04 3.26 3.49 3k40B1 HIS 72 HB3 0.32 -0.06 0.13 -0.04 3.20 3.55 3k40B1 HIS 72 HD2 0.20 0.03 -0.07 -0.04 6.97 7.08 3k40B1 HIS 72 HE1 0.21 -0.01 -0.07 -0.04 7.75 7.84 3k40B1 SER 73 H 0.11 0.50 -0.25 -0.55 8.46 8.28 3k40B1 SER 73 HA 0.07 0.11 0.59 -0.75 4.49 4.51 3k40B1 SER 73 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 3k40B1 SER 73 HB3 0.11 0.13 0.13 -0.04 3.93 4.26 3k40B1 PRO 74 HA 0.08 0.04 0.51 -0.51 4.44 4.56 3k40B1 PRO 74 HB2 0.04 -0.00 0.02 -0.04 2.28 2.29 3k40B1 PRO 74 HB3 0.12 -0.04 -0.08 -0.04 2.02 1.98 3k40B1 PRO 74 HG2 0.00 0.07 0.02 -0.04 2.03 2.07 3k40B1 PRO 74 HG3 0.08 0.08 -0.02 -0.04 2.03 2.13 3k40B1 PRO 74 HD2 0.02 0.13 0.16 -0.04 3.68 3.94 3k40B1 PRO 74 HD3 0.17 0.21 0.19 -0.04 3.65 4.17 3k40B1 LYS 75 H 0.03 0.08 -0.49 -0.55 8.42 7.49 3k40B1 LYS 75 HA 0.01 0.13 0.72 -0.75 4.32 4.43 3k40B1 LYS 75 HB2 0.06 0.01 0.02 -0.04 1.87 1.91 3k40B1 LYS 75 HB3 0.11 0.22 0.23 -0.04 1.79 2.31 3k40B1 LYS 75 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3k40B1 LYS 75 HG3 -0.04 -0.17 -0.09 -0.04 1.46 1.12 3k40B1 LYS 75 HD2 -0.11 -0.04 0.05 -0.04 1.69 1.55 3k40B1 LYS 75 HD3 0.00 0.07 0.06 -0.04 1.68 1.77 3k40B1 LYS 75 HE2 0.16 0.04 0.10 -0.04 2.99 3.25 3k40B1 LYS 75 HE3 -0.17 -0.10 0.05 -0.04 2.99 2.74 3k40B1 PHE 76 H 0.04 0.44 -0.30 -0.55 8.34 7.97 3k40B1 PHE 76 HA -0.05 0.07 0.92 -0.75 4.62 4.80 3k40B1 PHE 76 HB2 -0.06 -0.03 -0.01 -0.04 3.15 3.01 3k40B1 PHE 76 HB3 -0.02 0.08 0.12 -0.04 3.06 3.20 3k40B1 PHE 76 HD2 -0.03 -0.03 -0.22 -0.04 7.28 6.96 3k40B1 PHE 76 HE2 -0.22 0.04 -0.08 -0.04 7.38 7.07 3k40B1 PHE 76 HZ -0.90 -0.02 -0.07 -0.04 7.32 6.29 3k40B1 HIS 77 H -0.23 0.59 0.19 -0.55 8.41 8.41 3k40B1 HIS 77 HA 0.07 0.13 0.91 -0.75 4.63 4.99 3k40B1 HIS 77 HB2 -0.11 0.15 0.49 -0.04 3.26 3.76 3k40B1 HIS 77 HB3 -0.10 -0.15 0.25 -0.04 3.20 3.17 3k40B1 HIS 77 HD2 -0.05 0.09 0.02 -0.04 6.97 6.99 3k40B1 HIS 77 HE1 -0.03 -0.06 -0.09 -0.04 7.75 7.53 3k40B1 ALA 78 H 0.33 0.17 -0.11 -0.55 8.40 8.24 3k40B1 ALA 78 HA 0.23 0.12 0.51 -0.75 4.34 4.45 3k40B1 ALA 78 HB3 0.58 -0.01 0.05 -0.04 1.41 1.99 3k40B1 TYR 79 H 0.19 0.06 0.08 -0.55 8.29 8.07 3k40B1 TYR 79 HA -0.24 0.13 0.38 -0.75 4.56 4.08 3k40B1 TYR 79 HB2 -0.10 -0.06 0.13 -0.04 3.06 2.99 3k40B1 TYR 79 HB3 -0.36 -0.03 -0.03 -0.04 2.98 2.52 3k40B1 TYR 79 HD2 -0.15 0.01 0.02 -0.04 7.15 6.99 3k40B1 TYR 79 HE2 -0.08 0.02 0.00 -0.04 6.85 6.75 3k40B1 PHE 80 H 0.11 0.17 -0.04 -0.55 8.34 8.03 3k40B1 PHE 80 HA -0.22 0.21 0.47 -0.75 4.62 4.32 3k40B1 PHE 80 HB2 -0.07 -0.14 -0.09 -0.04 3.15 2.81 3k40B1 PHE 80 HB3 -0.12 0.13 0.05 -0.04 3.06 3.07 3k40B1 PHE 80 HD2 -0.55 -0.02 -0.01 -0.04 7.28 6.66 3k40B1 PHE 80 HE2 -0.49 -0.11 -0.06 -0.04 7.38 6.69 3k40B1 PHE 80 HZ -0.21 0.03 -0.09 -0.04 7.32 7.01 3k40B1 PRO 81 HA 0.21 -0.01 0.52 -0.51 4.44 4.65 3k40B1 PRO 81 HB2 0.33 -0.05 -0.03 -0.04 2.28 2.48 3k40B1 PRO 81 HB3 0.31 0.28 0.22 -0.04 2.02 2.78 3k40B1 PRO 81 HG2 0.29 0.02 0.16 -0.04 2.03 2.46 3k40B1 PRO 81 HG3 0.03 0.08 0.15 -0.04 2.03 2.25 3k40B1 PRO 81 HD2 0.03 -0.02 0.21 -0.04 3.68 3.86 3k40B1 PRO 81 HD3 0.04 0.35 0.12 -0.04 3.65 4.11 3k40B1 THR 82 H 0.20 0.19 0.14 -0.55 8.28 8.25 3k40B1 THR 82 HA 0.13 0.17 0.76 -0.75 4.39 4.70 3k40B1 THR 82 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 3k40B1 THR 82 HG23 0.12 0.01 -0.10 -0.04 1.22 1.21 3k40B1 ALA 83 H 0.21 0.68 0.09 -0.55 8.40 8.84 3k40B1 ALA 83 HA 0.17 0.03 0.14 -0.75 4.34 3.93 3k40B1 ALA 83 HB3 0.13 -0.02 -0.32 -0.04 1.41 1.15 3k40B1 ASN 84 H 0.00 0.31 0.17 -0.55 8.53 8.47 3k40B1 ASN 84 HA -0.05 0.04 0.41 -0.75 4.76 4.40 3k40B1 ASN 84 HB2 -0.28 0.11 -0.02 -0.04 2.88 2.65 3k40B1 ASN 84 HB3 -0.47 0.00 0.07 -0.04 2.79 2.35 3k40B1 ASN 84 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.87 3k40B1 ASN 84 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 3k40B1 SER 85 H -0.05 0.21 0.14 -0.55 8.46 8.21 3k40B1 SER 85 HA -0.14 0.17 0.39 -0.75 4.49 4.16 3k40B1 SER 85 HB2 0.24 -0.01 0.20 -0.04 3.95 4.33 3k40B1 SER 85 HB3 -0.06 0.17 0.06 -0.04 3.93 4.06 3k40B1 TYR 86 H -0.02 0.24 0.14 -0.55 8.29 8.10 3k40B1 TYR 86 HA 0.05 0.07 0.49 -0.75 4.56 4.42 3k40B1 TYR 86 HB2 0.03 0.07 0.14 -0.04 3.06 3.27 3k40B1 TYR 86 HB3 0.03 0.01 0.03 -0.04 2.98 3.02 3k40B1 TYR 86 HD2 0.05 -0.00 0.02 -0.04 7.15 7.18 3k40B1 TYR 86 HE2 0.10 0.04 -0.06 -0.04 6.85 6.89 3k40B1 PRO 87 HA 0.18 0.09 0.45 -0.51 4.44 4.64 3k40B1 PRO 87 HB2 0.22 0.02 -0.14 -0.04 2.28 2.34 3k40B1 PRO 87 HB3 0.16 0.10 -0.12 -0.04 2.02 2.12 3k40B1 PRO 87 HG2 0.16 0.13 -0.03 -0.04 2.03 2.25 3k40B1 PRO 87 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 3k40B1 PRO 87 HD2 0.29 0.08 0.03 -0.04 3.68 4.03 3k40B1 PRO 87 HD3 0.19 0.10 0.14 -0.04 3.65 4.04 3k40B1 ALA 88 H 0.11 0.19 -0.35 -0.55 8.40 7.81 3k40B1 ALA 88 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3k40B1 ALA 88 HB3 0.00 0.07 0.11 -0.04 1.41 1.55 3k40B1 ILE 89 H 0.07 0.42 -0.10 -0.55 8.25 8.10 3k40B1 ILE 89 HA -0.01 0.04 0.41 -0.75 4.18 3.87 3k40B1 ILE 89 HB 0.14 0.13 0.19 -0.04 1.89 2.31 3k40B1 ILE 89 HG12 0.03 -0.00 0.03 -0.04 1.49 1.51 3k40B1 ILE 89 HG13 0.03 0.07 0.08 -0.04 1.21 1.35 3k40B1 ILE 89 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 3k40B1 ILE 89 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.91 3k40B1 VAL 90 H 0.11 0.44 -0.19 -0.55 8.24 8.05 3k40B1 VAL 90 HA 0.06 0.03 0.38 -0.75 4.13 3.85 3k40B1 VAL 90 HB 0.24 0.08 0.12 -0.04 2.12 2.53 3k40B1 VAL 90 HG13 0.15 -0.01 -0.03 -0.04 0.97 1.04 3k40B1 VAL 90 HG23 0.08 0.04 0.03 -0.04 0.95 1.06 3k40B1 ALA 91 H -0.00 0.52 -0.07 -0.55 8.40 8.30 3k40B1 ALA 91 HA -0.82 -0.00 0.42 -0.75 4.34 3.18 3k40B1 ALA 91 HB3 -0.66 0.02 0.00 -0.04 1.41 0.73 3k40B1 ASP 92 H -0.12 0.63 -0.19 -0.55 8.40 8.17 3k40B1 ASP 92 HA -0.12 -0.04 0.42 -0.75 4.63 4.14 3k40B1 ASP 92 HB2 -0.08 0.14 0.15 -0.04 2.71 2.87 3k40B1 ASP 92 HB3 -0.08 -0.02 0.01 -0.04 2.70 2.57 3k40B1 MET 93 H -0.03 0.43 -0.27 -0.55 8.47 8.05 3k40B1 MET 93 HA 0.00 0.03 0.52 -0.75 4.52 4.32 3k40B1 MET 93 HB2 0.03 0.18 0.18 -0.04 2.15 2.50 3k40B1 MET 93 HB3 0.05 -0.06 0.02 -0.04 2.03 2.00 3k40B1 MET 93 HG2 0.01 -0.05 0.04 -0.04 2.63 2.59 3k40B1 MET 93 HG3 0.00 0.18 0.09 -0.04 2.56 2.80 3k40B1 MET 93 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 3k40B1 LEU 94 H -0.04 0.41 -0.11 -0.55 8.37 8.09 3k40B1 LEU 94 HA 0.02 0.04 0.43 -0.75 4.35 4.09 3k40B1 LEU 94 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 3k40B1 LEU 94 HB3 -0.10 0.12 0.18 -0.04 1.64 1.79 3k40B1 LEU 94 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 3k40B1 LEU 94 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 3k40B1 LEU 94 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 3k40B1 SER 95 H -0.11 0.65 0.05 -0.55 8.46 8.50 3k40B1 SER 95 HA 0.03 -0.06 0.40 -0.75 4.49 4.11 3k40B1 SER 95 HB2 -0.08 0.05 0.10 -0.04 3.95 3.97 3k40B1 SER 95 HB3 -0.01 0.08 0.01 -0.04 3.93 3.98 3k40B1 GLY 96 H -0.02 0.54 -0.36 -0.55 8.43 8.04 3k40B1 GLY 96 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 3k40B1 GLY 96 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 3k40B1 ALA 97 H 0.00 0.31 -0.25 -0.55 8.40 7.92 3k40B1 ALA 97 HA -0.02 0.03 0.50 -0.75 4.34 4.09 3k40B1 ALA 97 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 3k40B1 ILE 98 H 0.04 0.28 -0.13 -0.55 8.25 7.89 3k40B1 ILE 98 HA 0.02 0.24 1.10 -0.75 4.18 4.79 3k40B1 ILE 98 HB 0.06 -0.10 0.08 -0.04 1.89 1.89 3k40B1 ILE 98 HG12 0.11 0.32 -0.04 -0.04 1.49 1.84 3k40B1 ILE 98 HG13 0.25 -0.03 -0.18 -0.04 1.21 1.21 3k40B1 ILE 98 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 3k40B1 ILE 98 HD13 0.23 -0.05 -0.08 -0.04 0.88 0.94 3k40B1 ALA 99 H 0.06 0.67 0.13 -0.55 8.40 8.72 3k40B1 ALA 99 HA 0.03 0.01 0.62 -0.75 4.34 4.24 3k40B1 ALA 99 HB3 0.11 -0.03 -0.03 -0.04 1.41 1.41 3k40B1 CYS 100 H 0.01 0.10 0.23 -0.55 8.50 8.29 3k40B1 CYS 100 HA 0.03 0.28 0.64 -0.75 4.58 4.77 3k40B1 CYS 100 HB2 0.04 -0.07 0.20 -0.04 2.97 3.10 3k40B1 CYS 100 HB3 0.01 0.17 -0.04 -0.04 2.97 3.08 3k40B1 ILE 101 H 0.05 0.22 0.15 -0.55 8.25 8.12 3k40B1 ILE 101 HA 0.06 0.11 0.44 -0.75 4.18 4.03 3k40B1 ILE 101 HB 0.08 0.05 -0.07 -0.04 1.89 1.90 3k40B1 ILE 101 HG12 0.05 0.09 0.18 -0.04 1.49 1.77 3k40B1 ILE 101 HG13 0.11 -0.29 0.18 -0.04 1.21 1.16 3k40B1 ILE 101 HG23 0.03 0.03 0.05 -0.04 0.93 1.00 3k40B1 ILE 101 HD13 0.05 0.04 0.04 -0.04 0.88 0.97 3k40B1 GLY 102 H 0.10 -0.01 -0.24 -0.55 8.43 7.74 3k40B1 GLY 102 HA2 0.15 0.06 0.17 -0.51 4.01 3.88 3k40B1 GLY 102 HA3 0.16 0.20 0.71 -0.51 4.01 4.57 3k40B1 PHE 103 H 0.24 -0.08 -0.04 -0.55 8.34 7.91 3k40B1 PHE 103 HA 0.04 0.14 0.46 -0.75 4.62 4.51 3k40B1 PHE 103 HB2 0.03 0.01 0.06 -0.04 3.15 3.21 3k40B1 PHE 103 HB3 0.03 -0.10 0.13 -0.04 3.06 3.07 3k40B1 PHE 103 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 3k40B1 PHE 103 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 3k40B1 PHE 103 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 3k40B1 THR 104 H 0.11 0.00 -0.03 -0.55 8.28 7.82 3k40B1 THR 104 HA -0.16 0.12 0.58 -0.75 4.39 4.18 3k40B1 THR 104 HB 0.01 -0.07 0.04 -0.04 4.32 4.27 3k40B1 THR 104 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.07 3k40B1 TRP 105 H 0.14 0.15 0.05 -0.55 7.97 7.76 3k40B1 TRP 105 HA -0.05 0.06 0.19 -0.75 4.62 4.07 3k40B1 TRP 105 HB2 -0.07 0.08 0.06 -0.04 3.23 3.26 3k40B1 TRP 105 HB3 -0.07 -0.04 0.11 -0.04 3.23 3.19 3k40B1 TRP 105 HD1 -0.05 -0.02 -0.06 -0.04 7.22 7.05 3k40B1 TRP 105 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.05 3k40B1 TRP 105 HE3 -0.04 -0.07 0.05 -0.04 7.59 7.49 3k40B1 TRP 105 HZ2 -0.04 -0.06 0.03 -0.04 7.44 7.34 3k40B1 TRP 105 HZ3 -0.03 0.00 -0.06 -0.04 7.13 7.00 3k40B1 TRP 105 HH2 -0.04 -0.20 0.10 -0.04 7.19 7.02 3k40B1 ILE 106 H 0.07 0.13 0.16 -0.55 8.25 8.06 3k40B1 ILE 106 HA -0.38 0.03 0.50 -0.75 4.18 3.58 3k40B1 ILE 106 HB -0.49 0.08 0.19 -0.04 1.89 1.62 3k40B1 ILE 106 HG12 -0.12 -0.04 0.07 -0.04 1.49 1.35 3k40B1 ILE 106 HG13 -0.09 0.08 0.08 -0.04 1.21 1.24 3k40B1 ILE 106 HG23 -0.35 -0.06 -0.01 -0.04 0.93 0.46 3k40B1 ILE 106 HD13 0.12 0.00 -0.02 -0.04 0.88 0.94 3k40B1 ALA 107 H -0.49 0.24 0.18 -0.55 8.40 7.78 3k40B1 ALA 107 HA -0.70 0.17 0.76 -0.75 4.34 3.82 3k40B1 ALA 107 HB3 -0.31 0.01 0.14 -0.04 1.41 1.21 3k40B1 SER 108 H -0.46 0.30 -0.41 -0.55 8.46 7.34 3k40B1 SER 108 HA -0.21 0.29 0.77 -0.75 4.49 4.59 3k40B1 SER 108 HB2 -0.25 0.07 -0.09 -0.04 3.95 3.64 3k40B1 SER 108 HB3 -0.31 -0.02 0.06 -0.04 3.93 3.61 3k40B1 PRO 109 HA -0.12 0.10 0.34 -0.51 4.44 4.25 3k40B1 PRO 109 HB2 -0.10 -0.01 0.11 -0.04 2.28 2.24 3k40B1 PRO 109 HB3 -0.08 0.08 0.08 -0.04 2.02 2.05 3k40B1 PRO 109 HG2 -0.08 0.07 0.11 -0.04 2.03 2.09 3k40B1 PRO 109 HG3 -0.09 0.11 0.10 -0.04 2.03 2.10 3k40B1 PRO 109 HD2 -0.13 0.07 0.23 -0.04 3.68 3.80 3k40B1 PRO 109 HD3 -0.14 0.36 0.34 -0.04 3.65 4.16 3k40B1 ALA 110 H -0.17 0.18 -0.06 -0.55 8.40 7.80 3k40B1 ALA 110 HA -0.14 0.08 0.30 -0.75 4.34 3.82 3k40B1 ALA 110 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 3k40B1 CYS 111 H -0.43 0.14 -0.17 -0.55 8.50 7.48 3k40B1 CYS 111 HA -0.82 0.01 0.42 -0.75 4.58 3.44 3k40B1 CYS 111 HB2 -0.38 0.05 0.12 -0.04 2.97 2.73 3k40B1 CYS 111 HB3 -0.29 0.02 0.09 -0.04 2.97 2.75 3k40B1 THR 112 H -0.20 0.41 -0.14 -0.55 8.28 7.80 3k40B1 THR 112 HA -0.04 -0.04 0.40 -0.75 4.39 3.95 3k40B1 THR 112 HB -0.10 0.10 0.11 -0.04 4.32 4.38 3k40B1 THR 112 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 3k40B1 GLU 113 H -0.12 0.75 0.04 -0.55 8.60 8.72 3k40B1 GLU 113 HA -0.06 0.05 0.34 -0.75 4.29 3.86 3k40B1 GLU 113 HB2 -0.10 0.10 0.10 -0.04 2.09 2.15 3k40B1 GLU 113 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 3k40B1 GLU 113 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.27 3k40B1 GLU 113 HG3 -0.07 -0.00 0.07 -0.04 2.34 2.30 3k40B1 LEU 114 H -0.12 0.58 -0.10 -0.55 8.37 8.18 3k40B1 LEU 114 HA -0.29 0.04 0.48 -0.75 4.35 3.83 3k40B1 LEU 114 HB2 -0.19 0.08 0.12 -0.04 1.64 1.60 3k40B1 LEU 114 HB3 0.04 0.01 0.06 -0.04 1.64 1.70 3k40B1 LEU 114 HG -0.35 -0.06 -0.15 -0.04 1.64 1.04 3k40B1 LEU 114 HD13 -1.16 0.00 0.01 -0.04 0.93 -0.25 3k40B1 LEU 114 HD23 -0.36 -0.02 -0.17 -0.04 0.89 0.30 3k40B1 GLU 115 H -0.05 0.39 -0.25 -0.55 8.60 8.14 3k40B1 GLU 115 HA -0.05 -0.05 0.41 -0.75 4.29 3.85 3k40B1 GLU 115 HB2 0.00 0.01 0.24 -0.04 2.09 2.30 3k40B1 GLU 115 HB3 -0.02 0.23 0.24 -0.04 1.99 2.40 3k40B1 GLU 115 HG2 -0.03 0.17 -0.02 -0.04 2.34 2.41 3k40B1 GLU 115 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.27 3k40B1 VAL 116 H -0.05 0.45 -0.12 -0.55 8.24 7.97 3k40B1 VAL 116 HA 0.00 0.05 0.44 -0.75 4.13 3.87 3k40B1 VAL 116 HB -0.02 0.11 0.18 -0.04 2.12 2.34 3k40B1 VAL 116 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3k40B1 VAL 116 HG23 0.01 0.06 0.08 -0.04 0.95 1.05 3k40B1 VAL 117 H -0.11 0.49 -0.07 -0.55 8.24 8.00 3k40B1 VAL 117 HA -0.01 0.01 0.38 -0.75 4.13 3.77 3k40B1 VAL 117 HB -0.36 0.06 0.12 -0.04 2.12 1.90 3k40B1 VAL 117 HG13 -0.29 -0.01 -0.02 -0.04 0.97 0.61 3k40B1 VAL 117 HG23 -0.09 0.08 0.07 -0.04 0.95 0.97 3k40B1 MET 118 H -0.20 0.64 -0.10 -0.55 8.47 8.25 3k40B1 MET 118 HA -0.23 0.03 0.46 -0.75 4.52 4.02 3k40B1 MET 118 HB2 -0.09 0.08 0.12 -0.04 2.15 2.22 3k40B1 MET 118 HB3 0.01 -0.05 -0.04 -0.04 2.03 1.91 3k40B1 MET 118 HG2 -0.35 0.16 0.05 -0.04 2.63 2.45 3k40B1 MET 118 HG3 -0.07 0.01 0.01 -0.04 2.56 2.47 3k40B1 MET 118 HE3 -1.50 0.02 -0.13 -0.04 2.10 0.45 3k40B1 MET 119 H 0.02 0.56 -0.20 -0.55 8.47 8.29 3k40B1 MET 119 HA 0.21 0.02 0.49 -0.75 4.52 4.48 3k40B1 MET 119 HB2 0.02 0.18 0.15 -0.04 2.15 2.46 3k40B1 MET 119 HB3 -0.08 -0.04 0.01 -0.04 2.03 1.87 3k40B1 MET 119 HG2 -0.12 0.08 -0.06 -0.04 2.63 2.49 3k40B1 MET 119 HG3 -0.27 -0.05 -0.36 -0.04 2.56 1.84 3k40B1 MET 119 HE3 -1.59 0.03 -0.13 -0.04 2.10 0.36 3k40B1 ASP 120 H 0.20 0.43 -0.20 -0.55 8.40 8.28 3k40B1 ASP 120 HA 0.34 0.03 0.60 -0.75 4.63 4.85 3k40B1 ASP 120 HB2 0.22 0.15 0.20 -0.04 2.71 3.24 3k40B1 ASP 120 HB3 0.25 0.00 -0.01 -0.04 2.70 2.91 3k40B1 TRP 121 H 0.44 0.70 0.05 -0.55 7.97 8.62 3k40B1 TRP 121 HA 0.12 0.02 0.47 -0.75 4.62 4.48 3k40B1 TRP 121 HB2 0.16 0.08 0.23 -0.04 3.23 3.66 3k40B1 TRP 121 HB3 0.15 -0.02 -0.03 -0.04 3.23 3.28 3k40B1 TRP 121 HD1 0.10 -0.04 0.01 -0.04 7.22 7.26 3k40B1 TRP 121 HE1 0.10 -0.01 -0.02 -0.04 10.20 10.23 3k40B1 TRP 121 HE3 0.20 0.01 -0.03 -0.04 7.59 7.72 3k40B1 TRP 121 HZ2 0.20 -0.00 -0.02 -0.04 7.44 7.57 3k40B1 TRP 121 HZ3 0.22 0.01 -0.06 -0.04 7.13 7.27 3k40B1 TRP 121 HH2 0.29 0.00 -0.02 -0.04 7.19 7.42 3k40B1 LEU 122 H 0.46 0.64 -0.19 -0.55 8.37 8.74 3k40B1 LEU 122 HA 0.32 0.04 0.34 -0.75 4.35 4.29 3k40B1 LEU 122 HB2 0.41 0.08 0.08 -0.04 1.64 2.17 3k40B1 LEU 122 HB3 0.78 0.04 0.02 -0.04 1.64 2.44 3k40B1 LEU 122 HG 0.81 0.00 -0.15 -0.04 1.64 2.26 3k40B1 LEU 122 HD13 0.38 -0.00 -0.02 -0.04 0.93 1.24 3k40B1 LEU 122 HD23 0.32 -0.02 -0.08 -0.04 0.89 1.08 3k40B1 GLY 123 H 0.48 0.41 -0.37 -0.55 8.43 8.41 3k40B1 GLY 123 HA2 -0.48 0.00 0.28 -0.51 4.01 3.31 3k40B1 GLY 123 HA3 -0.01 0.08 0.23 -0.51 4.01 3.80 3k40B1 LYS 124 H 0.15 0.56 -0.29 -0.55 8.42 8.28 3k40B1 LYS 124 HA -0.01 0.03 0.46 -0.75 4.32 4.05 3k40B1 LYS 124 HB2 0.08 0.16 0.17 -0.04 1.87 2.24 3k40B1 LYS 124 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 3k40B1 LYS 124 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 3k40B1 LYS 124 HG3 0.11 0.09 0.04 -0.04 1.46 1.66 3k40B1 LYS 124 HD2 0.12 0.00 -0.07 -0.04 1.69 1.71 3k40B1 LYS 124 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.63 3k40B1 LYS 124 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 3k40B1 LYS 124 HE3 0.15 -0.07 -0.08 -0.04 2.99 2.94 3k40B1 MET 125 H 0.08 0.43 -0.15 -0.55 8.47 8.28 3k40B1 MET 125 HA -0.02 0.01 0.40 -0.75 4.52 4.15 3k40B1 MET 125 HB2 0.10 0.12 0.15 -0.04 2.15 2.48 3k40B1 MET 125 HB3 0.02 -0.02 0.02 -0.04 2.03 2.01 3k40B1 MET 125 HG2 0.01 -0.06 0.07 -0.04 2.63 2.61 3k40B1 MET 125 HG3 0.04 0.08 0.08 -0.04 2.56 2.72 3k40B1 MET 125 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 3k40B1 LEU 126 H -0.07 0.31 -0.46 -0.55 8.37 7.60 3k40B1 LEU 126 HA -0.10 0.23 0.40 -0.75 4.35 4.13 3k40B1 LEU 126 HB2 -0.34 0.03 -0.05 -0.04 1.64 1.24 3k40B1 LEU 126 HB3 -0.29 -0.07 -0.05 -0.04 1.64 1.18 3k40B1 LEU 126 HG -0.08 0.03 -0.15 -0.04 1.64 1.40 3k40B1 LEU 126 HD13 -0.19 -0.04 -0.18 -0.04 0.93 0.47 3k40B1 LEU 126 HD23 -0.26 -0.03 -0.21 -0.04 0.89 0.35 3k40B1 GLU 127 H -0.10 0.43 -0.58 -0.55 8.60 7.80 3k40B1 GLU 127 HA -0.09 0.01 0.30 -0.75 4.29 3.75 3k40B1 GLU 127 HB2 -0.12 0.12 -0.11 -0.04 2.09 1.94 3k40B1 GLU 127 HB3 -0.10 -0.13 0.16 -0.04 1.99 1.88 3k40B1 GLU 127 HG2 -0.06 0.04 0.04 -0.04 2.34 2.32 3k40B1 GLU 127 HG3 -0.07 0.10 -0.15 -0.04 2.34 2.17 3k40B1 LEU 128 H -0.24 0.50 -0.15 -0.55 8.37 7.93 3k40B1 LEU 128 HA -0.34 0.08 0.38 -0.75 4.35 3.72 3k40B1 LEU 128 HB2 -0.35 -0.05 -0.09 -0.04 1.64 1.10 3k40B1 LEU 128 HB3 -0.39 -0.00 -0.10 -0.04 1.64 1.10 3k40B1 LEU 128 HG -0.69 0.07 -0.07 -0.04 1.64 0.91 3k40B1 LEU 128 HD13 -1.62 -0.03 -0.12 -0.04 0.93 -0.88 3k40B1 LEU 128 HD23 -0.98 0.01 -0.12 -0.04 0.89 -0.24 3k40B1 PRO 129 HA -0.00 0.04 0.45 -0.51 4.44 4.43 3k40B1 PRO 129 HB2 0.20 -0.02 -0.02 -0.04 2.28 2.40 3k40B1 PRO 129 HB3 0.03 0.02 0.06 -0.04 2.02 2.10 3k40B1 PRO 129 HG2 0.17 0.09 -0.23 -0.04 2.03 2.02 3k40B1 PRO 129 HG3 -0.00 0.00 0.01 -0.04 2.03 1.99 3k40B1 PRO 129 HD2 -0.12 0.08 0.08 -0.04 3.68 3.68 3k40B1 PRO 129 HD3 -0.16 0.23 0.13 -0.04 3.65 3.81 3k40B1 ALA 130 H 0.00 0.15 0.14 -0.55 8.40 8.15 3k40B1 ALA 130 HA 0.04 0.08 0.26 -0.75 4.34 3.97 3k40B1 ALA 130 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3k40B1 GLU 131 H -0.03 0.03 -0.53 -0.55 8.60 7.51 3k40B1 GLU 131 HA -0.05 0.07 0.33 -0.75 4.29 3.88 3k40B1 GLU 131 HB2 -0.13 -0.05 0.04 -0.04 2.09 1.92 3k40B1 GLU 131 HB3 -0.38 0.07 -0.06 -0.04 1.99 1.58 3k40B1 GLU 131 HG2 -0.18 0.03 0.14 -0.04 2.34 2.30 3k40B1 GLU 131 HG3 -0.09 -0.03 0.09 -0.04 2.34 2.26 3k40B1 PHE 132 H 0.12 0.58 -0.33 -0.55 8.34 8.16 3k40B1 PHE 132 HA 0.15 0.18 0.54 -0.75 4.62 4.74 3k40B1 PHE 132 HB2 -0.08 0.11 -0.16 -0.04 3.15 2.97 3k40B1 PHE 132 HB3 0.16 -0.10 -0.09 -0.04 3.06 2.98 3k40B1 PHE 132 HD2 0.09 0.00 -0.29 -0.04 7.28 7.04 3k40B1 PHE 132 HE2 0.04 0.00 -0.36 -0.04 7.38 7.03 3k40B1 PHE 132 HZ 0.01 0.18 -0.25 -0.04 7.32 7.22 3k40B1 LEU 133 H 0.15 0.46 -0.40 -0.55 8.37 8.02 3k40B1 LEU 133 HA 0.30 0.04 0.51 -0.75 4.35 4.46 3k40B1 LEU 133 HB2 0.10 0.20 0.06 -0.04 1.64 1.97 3k40B1 LEU 133 HB3 0.14 -0.19 -0.09 -0.04 1.64 1.45 3k40B1 LEU 133 HG 0.14 -0.05 -0.08 -0.04 1.64 1.61 3k40B1 LEU 133 HD13 0.05 0.03 -0.37 -0.04 0.93 0.61 3k40B1 LEU 133 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 3k40B1 ALA 134 H 0.21 0.09 0.13 -0.55 8.40 8.29 3k40B1 ALA 134 HA 0.11 0.42 0.46 -0.75 4.34 4.57 3k40B1 ALA 134 HB3 0.10 -0.02 0.13 -0.04 1.41 1.59 3k40B1 CYS 135 H 0.13 0.04 -0.19 -0.55 8.50 7.92 3k40B1 CYS 135 HA 0.07 0.10 0.35 -0.75 4.58 4.35 3k40B1 CYS 135 HB2 0.08 0.04 0.09 -0.04 2.97 3.14 3k40B1 CYS 135 HB3 0.11 -0.03 0.06 -0.04 2.97 3.07 3k40B1 SER 136 H 0.08 0.37 -0.74 -0.55 8.46 7.62 3k40B1 SER 136 HA 0.04 0.11 0.65 -0.75 4.49 4.53 3k40B1 SER 136 HB2 0.03 -0.09 0.09 -0.04 3.95 3.93 3k40B1 SER 136 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 3k40B1 GLY 137 H 0.05 0.43 -0.23 -0.55 8.43 8.13 3k40B1 GLY 137 HA2 0.03 0.02 0.30 -0.51 4.01 3.86 3k40B1 GLY 137 HA3 0.03 0.01 0.33 -0.51 4.01 3.86 3k40B1 GLY 138 H 0.03 0.03 -0.43 -0.55 8.43 7.52 3k40B1 GLY 138 HA2 0.01 0.12 0.57 -0.51 4.01 4.21 3k40B1 GLY 138 HA3 0.01 -0.04 0.31 -0.51 4.01 3.79 3k40B1 LYS 139 H 0.01 0.10 0.19 -0.55 8.42 8.17 3k40B1 LYS 139 HA 0.03 0.15 0.71 -0.75 4.32 4.45 3k40B1 LYS 139 HB2 0.03 -0.09 0.12 -0.04 1.87 1.88 3k40B1 LYS 139 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 3k40B1 LYS 139 HG2 0.01 -0.08 0.16 -0.04 1.46 1.50 3k40B1 LYS 139 HG3 0.01 0.32 0.16 -0.04 1.46 1.91 3k40B1 LYS 139 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 3k40B1 LYS 139 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 3k40B1 LYS 139 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3k40B1 LYS 139 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3k40B1 GLY 140 H 0.03 -0.07 -0.02 -0.55 8.43 7.82 3k40B1 GLY 140 HA2 0.10 -0.02 0.15 -0.51 4.01 3.73 3k40B1 GLY 140 HA3 0.06 0.32 0.38 -0.51 4.01 4.26 3k40B1 GLY 141 H 0.24 0.45 0.31 -0.55 8.43 8.89 3k40B1 GLY 141 HA2 0.26 -0.04 0.29 -0.51 4.01 4.01 3k40B1 GLY 141 HA3 0.15 0.03 0.39 -0.51 4.01 4.07 3k40B1 GLY 142 H 0.07 0.12 0.22 -0.55 8.43 8.30 3k40B1 GLY 142 HA2 -0.12 0.31 1.25 -0.51 4.01 4.93 3k40B1 GLY 142 HA3 -0.47 -0.04 0.31 -0.51 4.01 3.30 3k40B1 VAL 143 H -0.22 0.74 0.43 -0.55 8.24 8.64 3k40B1 VAL 143 HA -0.07 0.07 0.76 -0.75 4.13 4.13 3k40B1 VAL 143 HB -0.00 0.08 -0.06 -0.04 2.12 2.10 3k40B1 VAL 143 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 3k40B1 VAL 143 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.70 3k40B1 ILE 144 H -0.07 0.11 0.13 -0.55 8.25 7.88 3k40B1 ILE 144 HA -0.16 0.20 1.01 -0.75 4.18 4.47 3k40B1 ILE 144 HB -0.03 -0.08 0.17 -0.04 1.89 1.90 3k40B1 ILE 144 HG12 -0.13 0.05 -0.10 -0.04 1.49 1.27 3k40B1 ILE 144 HG13 -0.11 -0.05 -0.07 -0.04 1.21 0.94 3k40B1 ILE 144 HG23 -0.06 0.05 -0.13 -0.04 0.93 0.75 3k40B1 ILE 144 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 3k40B1 GLN 145 H -0.09 0.63 0.25 -0.55 8.47 8.72 3k40B1 GLN 145 HA -0.01 0.17 0.62 -0.75 4.36 4.38 3k40B1 GLN 145 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.07 3k40B1 GLN 145 HB3 -0.00 -0.18 0.10 -0.04 2.02 1.90 3k40B1 GLN 145 HG2 -0.03 0.06 -0.11 -0.04 2.40 2.27 3k40B1 GLN 145 HG3 -0.00 -0.04 -0.05 -0.04 2.39 2.25 3k40B1 GLN 145 HE21 0.01 0.06 -0.06 -0.04 6.97 6.94 3k40B1 GLN 145 HE22 0.02 0.02 -0.08 -0.04 7.69 7.61 3k40B1 GLY 146 H 0.02 0.12 0.13 -0.55 8.43 8.15 3k40B1 GLY 146 HA2 0.06 0.18 0.52 -0.51 4.01 4.26 3k40B1 GLY 146 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 3k40B1 THR 147 H 0.03 0.14 0.06 -0.55 8.28 7.96 3k40B1 THR 147 HA 0.16 0.30 0.84 -0.75 4.39 4.94 3k40B1 THR 147 HB 0.05 -0.07 0.10 -0.04 4.32 4.36 3k40B1 THR 147 HG23 0.02 0.06 -0.19 -0.04 1.22 1.06 3k40B1 ALA 148 H 0.01 0.28 0.08 -0.55 8.40 8.23 3k40B1 ALA 148 HA 0.01 0.15 0.53 -0.75 4.34 4.27 3k40B1 ALA 148 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 3k40B1 SER 149 H 0.03 0.12 -0.16 -0.55 8.46 7.91 3k40B1 SER 149 HA 0.06 0.07 0.33 -0.75 4.49 4.19 3k40B1 SER 149 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 3k40B1 SER 149 HB3 0.04 0.12 -0.02 -0.04 3.93 4.03 3k40B1 GLU 150 H 0.01 0.01 -0.31 -0.55 8.60 7.77 3k40B1 GLU 150 HA -0.01 0.14 0.33 -0.75 4.29 4.00 3k40B1 GLU 150 HB2 0.00 0.04 0.06 -0.04 2.09 2.16 3k40B1 GLU 150 HB3 0.01 -0.08 0.13 -0.04 1.99 2.01 3k40B1 GLU 150 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.09 3k40B1 GLU 150 HG3 -0.01 0.09 0.00 -0.04 2.34 2.38 3k40B1 SER 151 H 0.01 0.35 -0.25 -0.55 8.46 8.02 3k40B1 SER 151 HA -0.00 0.06 0.36 -0.75 4.49 4.15 3k40B1 SER 151 HB2 0.05 0.02 0.12 -0.04 3.95 4.11 3k40B1 SER 151 HB3 0.11 0.02 -0.10 -0.04 3.93 3.92 3k40B1 THR 152 H 0.00 0.58 -0.20 -0.55 8.28 8.12 3k40B1 THR 152 HA -0.39 0.01 0.36 -0.75 4.39 3.61 3k40B1 THR 152 HB 0.03 0.11 0.03 -0.04 4.32 4.46 3k40B1 THR 152 HG23 0.11 -0.02 -0.19 -0.04 1.22 1.08 3k40B1 LEU 153 H -0.05 0.44 -0.17 -0.55 8.37 8.05 3k40B1 LEU 153 HA -0.12 0.06 0.50 -0.75 4.35 4.03 3k40B1 LEU 153 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.61 3k40B1 LEU 153 HB3 -0.05 0.06 0.14 -0.04 1.64 1.75 3k40B1 LEU 153 HG -0.07 0.01 -0.25 -0.04 1.64 1.29 3k40B1 LEU 153 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.79 3k40B1 LEU 153 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3k40B1 VAL 154 H -0.08 0.63 -0.09 -0.55 8.24 8.15 3k40B1 VAL 154 HA -0.10 0.05 0.41 -0.75 4.13 3.74 3k40B1 VAL 154 HB -0.04 0.06 0.14 -0.04 2.12 2.24 3k40B1 VAL 154 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 3k40B1 VAL 154 HG23 -0.03 0.00 0.00 -0.04 0.95 0.89 3k40B1 ALA 155 H -0.18 0.54 -0.18 -0.55 8.40 8.03 3k40B1 ALA 155 HA -0.36 0.03 0.41 -0.75 4.34 3.67 3k40B1 ALA 155 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.26 3k40B1 LEU 156 H -0.45 0.46 -0.23 -0.55 8.37 7.60 3k40B1 LEU 156 HA -1.58 -0.02 0.38 -0.75 4.35 2.38 3k40B1 LEU 156 HB2 -0.72 -0.02 0.05 -0.04 1.64 0.90 3k40B1 LEU 156 HB3 -0.35 0.13 0.13 -0.04 1.64 1.50 3k40B1 LEU 156 HG -0.55 -0.06 -0.06 -0.04 1.64 0.92 3k40B1 LEU 156 HD13 -0.10 -0.02 -0.30 -0.04 0.93 0.48 3k40B1 LEU 156 HD23 -0.08 0.03 -0.28 -0.04 0.89 0.52 3k40B1 LEU 157 H -0.28 0.67 -0.11 -0.55 8.37 8.10 3k40B1 LEU 157 HA -0.15 0.06 0.41 -0.75 4.35 3.91 3k40B1 LEU 157 HB2 -0.13 0.03 0.14 -0.04 1.64 1.64 3k40B1 LEU 157 HB3 -0.08 -0.01 0.01 -0.04 1.64 1.51 3k40B1 LEU 157 HG -0.12 0.08 0.02 -0.04 1.64 1.57 3k40B1 LEU 157 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 3k40B1 LEU 157 HD23 -0.09 0.01 0.01 -0.04 0.89 0.78 3k40B1 GLY 158 H -0.31 0.52 -0.15 -0.55 8.43 7.94 3k40B1 GLY 158 HA2 0.00 0.29 0.51 -0.51 4.01 4.30 3k40B1 GLY 158 HA3 -0.31 -0.05 0.16 -0.51 4.01 3.30 3k40B1 ALA 159 H -0.82 0.62 -0.14 -0.55 8.40 7.51 3k40B1 ALA 159 HA -0.09 -0.03 0.40 -0.75 4.34 3.87 3k40B1 ALA 159 HB3 -0.32 0.04 0.11 -0.04 1.41 1.20 3k40B1 LYS 160 H -0.06 0.69 -0.09 -0.55 8.42 8.40 3k40B1 LYS 160 HA -0.42 -0.00 0.47 -0.75 4.32 3.62 3k40B1 LYS 160 HB2 -0.17 0.03 0.08 -0.04 1.87 1.78 3k40B1 LYS 160 HB3 -0.14 0.14 0.19 -0.04 1.79 1.94 3k40B1 LYS 160 HG2 -0.16 -0.05 -0.14 -0.04 1.46 1.06 3k40B1 LYS 160 HG3 -0.36 -0.04 0.03 -0.04 1.46 1.05 3k40B1 LYS 160 HD2 -0.19 0.09 -0.01 -0.04 1.69 1.54 3k40B1 LYS 160 HD3 -0.13 -0.07 0.03 -0.04 1.68 1.47 3k40B1 LYS 160 HE2 -0.10 -0.12 -0.01 -0.04 2.99 2.72 3k40B1 LYS 160 HE3 -0.16 0.00 0.02 -0.04 2.99 2.81 3k40B1 ALA 161 H -0.09 0.56 -0.11 -0.55 8.40 8.21 3k40B1 ALA 161 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 3k40B1 ALA 161 HB3 0.19 0.03 0.16 -0.04 1.41 1.75 3k40B1 LYS 162 H -0.37 0.61 -0.11 -0.55 8.42 8.00 3k40B1 LYS 162 HA -1.02 -0.01 0.46 -0.75 4.32 3.00 3k40B1 LYS 162 HB2 -1.71 0.03 0.11 -0.04 1.87 0.25 3k40B1 LYS 162 HB3 -0.39 0.07 0.16 -0.04 1.79 1.59 3k40B1 LYS 162 HG2 -0.31 0.00 -0.12 -0.04 1.46 0.99 3k40B1 LYS 162 HG3 -1.06 -0.05 0.03 -0.04 1.46 0.34 3k40B1 LYS 162 HD2 -0.40 -0.05 -0.03 -0.04 1.69 1.18 3k40B1 LYS 162 HD3 -0.09 0.04 -0.06 -0.04 1.68 1.53 3k40B1 LYS 162 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3k40B1 LYS 162 HE3 0.17 -0.03 -0.03 -0.04 2.99 3.06 3k40B1 LYS 163 H -0.08 0.76 0.03 -0.55 8.42 8.58 3k40B1 LYS 163 HA 0.02 0.02 0.48 -0.75 4.32 4.09 3k40B1 LYS 163 HB2 0.15 0.07 0.21 -0.04 1.87 2.25 3k40B1 LYS 163 HB3 -0.06 0.04 0.19 -0.04 1.79 1.91 3k40B1 LYS 163 HG2 0.11 0.05 -0.04 -0.04 1.46 1.54 3k40B1 LYS 163 HG3 0.03 -0.08 -0.15 -0.04 1.46 1.22 3k40B1 LYS 163 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 3k40B1 LYS 163 HD3 0.07 -0.14 0.13 -0.04 1.68 1.70 3k40B1 LYS 163 HE2 0.17 -0.10 0.16 -0.04 2.99 3.17 3k40B1 LYS 163 HE3 0.22 0.21 0.22 -0.04 2.99 3.60 3k40B1 LEU 164 H -0.07 0.70 -0.03 -0.55 8.37 8.43 3k40B1 LEU 164 HA 0.01 -0.03 0.37 -0.75 4.35 3.94 3k40B1 LEU 164 HB2 -0.05 0.28 0.17 -0.04 1.64 2.00 3k40B1 LEU 164 HB3 0.02 0.04 0.05 -0.04 1.64 1.72 3k40B1 LEU 164 HG -0.04 0.01 0.03 -0.04 1.64 1.60 3k40B1 LEU 164 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3k40B1 LEU 164 HD23 0.04 -0.03 0.07 -0.04 0.89 0.93 3k40B1 LYS 165 H 0.06 0.54 -0.27 -0.55 8.42 8.20 3k40B1 LYS 165 HA 0.10 -0.02 0.48 -0.75 4.32 4.13 3k40B1 LYS 165 HB2 0.27 0.12 0.16 -0.04 1.87 2.38 3k40B1 LYS 165 HB3 0.29 0.10 0.09 -0.04 1.79 2.22 3k40B1 LYS 165 HG2 0.29 -0.03 0.02 -0.04 1.46 1.69 3k40B1 LYS 165 HG3 0.16 -0.04 0.07 -0.04 1.46 1.61 3k40B1 LYS 165 HD2 0.12 -0.00 0.04 -0.04 1.69 1.80 3k40B1 LYS 165 HD3 0.15 -0.00 0.02 -0.04 1.68 1.80 3k40B1 LYS 165 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 3k40B1 LYS 165 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 3k40B1 GLU 166 H 0.05 0.49 -0.17 -0.55 8.60 8.42 3k40B1 GLU 166 HA 0.06 0.02 0.68 -0.75 4.29 4.30 3k40B1 GLU 166 HB2 0.04 0.18 0.26 -0.04 2.09 2.53 3k40B1 GLU 166 HB3 0.04 -0.08 0.04 -0.04 1.99 1.96 3k40B1 GLU 166 HG2 0.07 -0.10 0.04 -0.04 2.34 2.31 3k40B1 GLU 166 HG3 0.04 0.22 0.07 -0.04 2.34 2.64 3k40B1 VAL 167 H 0.04 0.70 0.08 -0.55 8.24 8.52 3k40B1 VAL 167 HA 0.03 0.02 0.43 -0.75 4.13 3.86 3k40B1 VAL 167 HB 0.06 0.05 0.05 -0.04 2.12 2.24 3k40B1 VAL 167 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 3k40B1 VAL 167 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 3k40B1 LYS 168 H 0.05 0.54 -0.15 -0.55 8.42 8.31 3k40B1 LYS 168 HA 0.07 0.10 0.38 -0.75 4.32 4.11 3k40B1 LYS 168 HB2 0.06 0.13 0.12 -0.04 1.87 2.14 3k40B1 LYS 168 HB3 0.05 -0.05 -0.05 -0.04 1.79 1.70 3k40B1 LYS 168 HG2 0.08 -0.00 0.01 -0.04 1.46 1.50 3k40B1 LYS 168 HG3 0.08 0.02 0.03 -0.04 1.46 1.54 3k40B1 LYS 168 HD2 0.06 -0.11 0.00 -0.04 1.69 1.60 3k40B1 LYS 168 HD3 0.06 0.05 -0.07 -0.04 1.68 1.68 3k40B1 LYS 168 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 3k40B1 LYS 168 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 3k40B1 GLU 169 H 0.02 0.28 -0.52 -0.55 8.60 7.83 3k40B1 GLU 169 HA -0.00 0.06 0.54 -0.75 4.29 4.13 3k40B1 GLU 169 HB2 0.01 0.17 0.14 -0.04 2.09 2.38 3k40B1 GLU 169 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.92 3k40B1 GLU 169 HG2 0.03 -0.08 0.00 -0.04 2.34 2.24 3k40B1 GLU 169 HG3 0.05 0.35 0.13 -0.04 2.34 2.82 3k40B1 LEU 170 H -0.04 0.31 -0.07 -0.55 8.37 8.02 3k40B1 LEU 170 HA -0.17 0.07 0.65 -0.75 4.35 4.15 3k40B1 LEU 170 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 3k40B1 LEU 170 HB3 -0.30 -0.04 0.09 -0.04 1.64 1.35 3k40B1 LEU 170 HG -0.05 0.03 0.02 -0.04 1.64 1.60 3k40B1 LEU 170 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 3k40B1 LEU 170 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.77 3k40B1 HIS 171 H -0.09 0.29 -0.51 -0.55 8.41 7.55 3k40B1 HIS 171 HA -0.35 0.10 0.75 -0.75 4.63 4.37 3k40B1 HIS 171 HB2 -0.56 0.22 0.12 -0.04 3.26 3.00 3k40B1 HIS 171 HB3 -1.19 -0.20 0.20 -0.04 3.20 1.96 3k40B1 HIS 171 HD2 -0.52 -0.00 -0.14 -0.04 6.97 6.26 3k40B1 HIS 171 HE1 -0.34 -0.05 0.00 -0.04 7.75 7.32 3k40B1 PRO 172 HA 0.04 0.19 0.46 -0.51 4.44 4.62 3k40B1 PRO 172 HB2 0.01 -0.07 -0.00 -0.04 2.28 2.17 3k40B1 PRO 172 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 3k40B1 PRO 172 HG2 -0.03 -0.04 0.06 -0.04 2.03 1.97 3k40B1 PRO 172 HG3 -0.02 0.18 0.13 -0.04 2.03 2.28 3k40B1 PRO 172 HD2 -0.09 0.01 -0.03 -0.04 3.68 3.53 3k40B1 PRO 172 HD3 -0.12 0.16 -0.52 -0.04 3.65 3.13 3k40B1 GLU 173 H 0.06 0.02 -0.54 -0.55 8.60 7.60 3k40B1 GLU 173 HA 0.11 0.14 0.74 -0.75 4.29 4.54 3k40B1 GLU 173 HB2 0.12 -0.03 0.08 -0.04 2.09 2.22 3k40B1 GLU 173 HB3 0.09 -0.02 0.01 -0.04 1.99 2.03 3k40B1 GLU 173 HG2 0.43 0.02 -0.41 -0.04 2.34 2.34 3k40B1 GLU 173 HG3 0.21 -0.04 -0.06 -0.04 2.34 2.42 3k40B1 TRP 174 H 0.33 0.48 -0.08 -0.55 7.97 8.15 3k40B1 TRP 174 HA 0.03 -0.03 0.56 -0.75 4.62 4.42 3k40B1 TRP 174 HB2 0.06 0.27 0.14 -0.04 3.23 3.66 3k40B1 TRP 174 HB3 -0.01 0.01 -0.01 -0.04 3.23 3.18 3k40B1 TRP 174 HD1 0.07 -0.10 -0.18 -0.04 7.22 6.97 3k40B1 TRP 174 HE1 0.07 -0.03 -0.02 -0.04 10.20 10.18 3k40B1 TRP 174 HE3 -0.15 -0.01 -0.06 -0.04 7.59 7.32 3k40B1 TRP 174 HZ2 -0.14 -0.03 -0.01 -0.04 7.44 7.23 3k40B1 TRP 174 HZ3 -0.22 0.05 -0.05 -0.04 7.13 6.87 3k40B1 TRP 174 HH2 -0.23 0.06 -0.02 -0.04 7.19 6.97 3k40B1 ASP 175 H 0.07 0.07 0.17 -0.55 8.40 8.16 3k40B1 ASP 175 HA 0.09 0.14 0.55 -0.75 4.63 4.66 3k40B1 ASP 175 HB2 0.02 0.02 0.17 -0.04 2.71 2.88 3k40B1 ASP 175 HB3 0.08 -0.23 0.08 -0.04 2.70 2.59 3k40B1 GLU 176 H 0.08 0.18 0.19 -0.55 8.60 8.51 3k40B1 GLU 176 HA 0.08 0.19 0.58 -0.75 4.29 4.39 3k40B1 GLU 176 HB2 0.06 0.01 0.20 -0.04 2.09 2.32 3k40B1 GLU 176 HB3 0.06 0.00 0.03 -0.04 1.99 2.04 3k40B1 GLU 176 HG2 0.04 0.01 0.07 -0.04 2.34 2.43 3k40B1 GLU 176 HG3 0.06 0.07 0.06 -0.04 2.34 2.49 3k40B1 HIS 177 H 0.14 0.06 -0.04 -0.55 8.41 8.03 3k40B1 HIS 177 HA -0.03 0.13 0.37 -0.75 4.63 4.35 3k40B1 HIS 177 HB2 -0.02 0.00 0.10 -0.04 3.26 3.31 3k40B1 HIS 177 HB3 -0.03 -0.03 0.03 -0.04 3.20 3.13 3k40B1 HIS 177 HD2 -0.03 0.01 0.02 -0.04 6.97 6.93 3k40B1 HIS 177 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 3k40B1 THR 178 H 0.05 -0.04 -0.35 -0.55 8.28 7.39 3k40B1 THR 178 HA -0.11 0.09 0.50 -0.75 4.39 4.12 3k40B1 THR 178 HB -0.08 0.05 0.13 -0.04 4.32 4.38 3k40B1 THR 178 HG23 -0.59 0.03 -0.13 -0.04 1.22 0.49 3k40B1 ILE 179 H 0.05 0.38 -0.23 -0.55 8.25 7.91 3k40B1 ILE 179 HA 0.11 0.07 0.42 -0.75 4.18 4.02 3k40B1 ILE 179 HB 0.06 0.14 0.18 -0.04 1.89 2.23 3k40B1 ILE 179 HG12 0.43 -0.02 -0.04 -0.04 1.49 1.82 3k40B1 ILE 179 HG13 0.30 0.07 0.03 -0.04 1.21 1.57 3k40B1 ILE 179 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 3k40B1 ILE 179 HD13 0.17 -0.01 -0.14 -0.04 0.88 0.85 3k40B1 LEU 180 H -0.07 0.44 -0.06 -0.55 8.37 8.13 3k40B1 LEU 180 HA -0.15 0.03 0.38 -0.75 4.35 3.85 3k40B1 LEU 180 HB2 -0.21 0.01 0.12 -0.04 1.64 1.52 3k40B1 LEU 180 HB3 -0.16 0.08 0.05 -0.04 1.64 1.57 3k40B1 LEU 180 HG -0.06 0.20 0.03 -0.04 1.64 1.77 3k40B1 LEU 180 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 3k40B1 LEU 180 HD23 -0.11 -0.00 0.01 -0.04 0.89 0.75 3k40B1 GLY 181 H -0.20 0.33 -0.33 -0.55 8.43 7.67 3k40B1 GLY 181 HA2 -0.15 0.05 0.43 -0.51 4.01 3.83 3k40B1 GLY 181 HA3 -0.18 -0.02 0.31 -0.51 4.01 3.62 3k40B1 LYS 182 H -0.09 0.35 -0.46 -0.55 8.42 7.67 3k40B1 LYS 182 HA -0.04 0.08 0.72 -0.75 4.32 4.33 3k40B1 LYS 182 HB2 0.01 0.16 0.15 -0.04 1.87 2.15 3k40B1 LYS 182 HB3 0.03 -0.13 0.14 -0.04 1.79 1.79 3k40B1 LYS 182 HG2 -0.10 -0.04 0.01 -0.04 1.46 1.29 3k40B1 LYS 182 HG3 -0.14 0.27 0.06 -0.04 1.46 1.62 3k40B1 LYS 182 HD2 0.03 -0.09 -0.03 -0.04 1.69 1.55 3k40B1 LYS 182 HD3 0.04 0.22 0.07 -0.04 1.68 1.97 3k40B1 LYS 182 HE2 -0.65 -0.11 -0.06 -0.04 2.99 2.13 3k40B1 LYS 182 HE3 -0.76 -0.07 -0.01 -0.04 2.99 2.11 3k40B1 LEU 183 H -0.10 0.30 -0.11 -0.55 8.37 7.91 3k40B1 LEU 183 HA 0.01 0.26 0.49 -0.75 4.35 4.36 3k40B1 LEU 183 HB2 -0.28 0.12 0.20 -0.04 1.64 1.63 3k40B1 LEU 183 HB3 -0.67 -0.11 0.03 -0.04 1.64 0.85 3k40B1 LEU 183 HG -0.21 0.11 0.09 -0.04 1.64 1.59 3k40B1 LEU 183 HD13 -0.65 -0.02 0.04 -0.04 0.93 0.26 3k40B1 LEU 183 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.61 3k40B1 VAL 184 H 0.31 0.52 0.32 -0.55 8.24 8.84 3k40B1 VAL 184 HA 0.07 0.20 0.79 -0.75 4.13 4.44 3k40B1 VAL 184 HB 0.01 0.12 -0.18 -0.04 2.12 2.03 3k40B1 VAL 184 HG13 0.14 -0.02 -0.26 -0.04 0.97 0.79 3k40B1 VAL 184 HG23 -0.28 -0.03 -0.20 -0.04 0.95 0.41 3k40B1 GLY 185 H -0.07 0.67 0.29 -0.55 8.43 8.78 3k40B1 GLY 185 HA2 -0.10 0.22 1.07 -0.51 4.01 4.69 3k40B1 GLY 185 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 3k40B1 TYR 186 H 0.06 0.43 0.38 -0.55 8.29 8.61 3k40B1 TYR 186 HA 0.01 0.31 1.05 -0.75 4.56 5.18 3k40B1 TYR 186 HB2 -0.03 -0.06 0.09 -0.04 3.06 3.02 3k40B1 TYR 186 HB3 -0.01 -0.05 0.01 -0.04 2.98 2.89 3k40B1 TYR 186 HD2 -0.01 0.06 -0.05 -0.04 7.15 7.10 3k40B1 TYR 186 HE2 0.03 0.05 -0.20 -0.04 6.85 6.68 3k40B1 CYS 187 H 0.09 0.66 0.40 -0.55 8.50 9.11 3k40B1 CYS 187 HA 0.06 0.23 0.56 -0.75 4.58 4.68 3k40B1 CYS 187 HB2 0.05 -0.12 0.19 -0.04 2.97 3.05 3k40B1 CYS 187 HB3 0.05 0.05 -0.03 -0.04 2.97 3.00 3k40B1 SER 188 H 0.06 0.13 0.23 -0.55 8.46 8.34 3k40B1 SER 188 HA 0.07 0.25 0.62 -0.75 4.49 4.68 3k40B1 SER 188 HB2 0.07 0.02 0.16 -0.04 3.95 4.17 3k40B1 SER 188 HB3 0.06 -0.03 0.12 -0.04 3.93 4.05 3k40B1 ASP 189 H 0.06 0.53 0.22 -0.55 8.40 8.67 3k40B1 ASP 189 HA 0.03 0.15 0.54 -0.75 4.63 4.60 3k40B1 ASP 189 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 3k40B1 ASP 189 HB3 0.04 0.07 -0.07 -0.04 2.70 2.70 3k40B1 GLN 190 H 0.06 -0.07 -0.42 -0.55 8.47 7.49 3k40B1 GLN 190 HA 0.02 0.28 0.84 -0.75 4.36 4.74 3k40B1 GLN 190 HB2 0.06 -0.03 -0.02 -0.04 2.15 2.12 3k40B1 GLN 190 HB3 0.04 -0.09 0.15 -0.04 2.02 2.07 3k40B1 GLN 190 HG2 0.07 -0.11 -0.13 -0.04 2.40 2.18 3k40B1 GLN 190 HG3 0.07 0.09 0.00 -0.04 2.39 2.51 3k40B1 GLN 190 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 3k40B1 GLN 190 HE22 0.04 -0.09 -0.23 -0.04 7.69 7.37 3k40B1 ALA 191 H 0.04 0.52 -0.30 -0.55 8.40 8.12 3k40B1 ALA 191 HA 0.07 -0.04 0.50 -0.75 4.34 4.12 3k40B1 ALA 191 HB3 0.06 -0.02 0.09 -0.04 1.41 1.50 3k40B1 HIS 192 H 0.16 0.05 0.15 -0.55 8.41 8.22 3k40B1 HIS 192 HA 0.00 0.19 0.45 -0.75 4.63 4.51 3k40B1 HIS 192 HB2 0.03 0.06 0.14 -0.04 3.26 3.46 3k40B1 HIS 192 HB3 0.03 -0.06 0.10 -0.04 3.20 3.23 3k40B1 HIS 192 HD2 -0.03 0.09 0.07 -0.04 6.97 7.06 3k40B1 HIS 192 HE1 -0.02 0.07 -0.02 -0.04 7.75 7.74 3k40B1 SER 193 H -0.68 0.23 0.17 -0.55 8.46 7.63 3k40B1 SER 193 HA -0.16 0.12 0.38 -0.75 4.49 4.08 3k40B1 SER 193 HB2 -0.17 0.06 0.10 -0.04 3.95 3.89 3k40B1 SER 193 HB3 -0.26 0.10 0.14 -0.04 3.93 3.87 3k40B1 SER 194 H -0.13 0.02 -0.53 -0.55 8.46 7.27 3k40B1 SER 194 HA 0.03 0.11 0.38 -0.75 4.49 4.26 3k40B1 SER 194 HB2 0.12 0.03 0.02 -0.04 3.95 4.08 3k40B1 SER 194 HB3 0.28 0.02 0.02 -0.04 3.93 4.21 3k40B1 VAL 195 H 0.06 0.54 -0.24 -0.55 8.24 8.05 3k40B1 VAL 195 HA 0.08 0.10 0.52 -0.75 4.13 4.08 3k40B1 VAL 195 HB 0.05 0.07 -0.06 -0.04 2.12 2.14 3k40B1 VAL 195 HG13 0.09 0.02 -0.17 -0.04 0.97 0.87 3k40B1 VAL 195 HG23 0.11 -0.01 -0.01 -0.04 0.95 0.99 3k40B1 GLU 196 H -0.01 0.16 -0.18 -0.55 8.60 8.03 3k40B1 GLU 196 HA -0.00 0.08 0.37 -0.75 4.29 3.98 3k40B1 GLU 196 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 3k40B1 GLU 196 HB3 -0.04 0.14 0.13 -0.04 1.99 2.18 3k40B1 GLU 196 HG2 -0.03 0.01 -0.18 -0.04 2.34 2.11 3k40B1 GLU 196 HG3 -0.02 0.02 0.00 -0.04 2.34 2.31 3k40B1 ARG 197 H -0.02 0.42 -0.19 -0.55 8.46 8.12 3k40B1 ARG 197 HA -0.02 0.05 0.36 -0.75 4.34 3.98 3k40B1 ARG 197 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 3k40B1 ARG 197 HB3 -0.00 0.06 0.07 -0.04 1.80 1.89 3k40B1 ARG 197 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.53 3k40B1 ARG 197 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 3k40B1 ARG 197 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 3k40B1 ARG 197 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.06 3k40B1 ALA 198 H 0.01 0.42 -0.29 -0.55 8.40 7.99 3k40B1 ALA 198 HA -0.03 0.00 0.37 -0.75 4.34 3.93 3k40B1 ALA 198 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 3k40B1 GLY 199 H 0.00 0.46 -0.30 -0.55 8.43 8.04 3k40B1 GLY 199 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 3k40B1 GLY 199 HA3 0.01 0.03 0.18 -0.51 4.01 3.72 3k40B1 LEU 200 H -0.01 0.57 -0.03 -0.55 8.37 8.35 3k40B1 LEU 200 HA -0.02 0.08 0.49 -0.75 4.35 4.14 3k40B1 LEU 200 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 3k40B1 LEU 200 HB3 -0.02 0.04 0.18 -0.04 1.64 1.80 3k40B1 LEU 200 HG -0.02 0.04 -0.24 -0.04 1.64 1.37 3k40B1 LEU 200 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 3k40B1 LEU 200 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 3k40B1 LEU 201 H -0.02 0.67 -0.02 -0.55 8.37 8.45 3k40B1 LEU 201 HA -0.03 0.04 0.39 -0.75 4.35 4.00 3k40B1 LEU 201 HB2 -0.03 0.03 0.05 -0.04 1.64 1.64 3k40B1 LEU 201 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.55 3k40B1 LEU 201 HG -0.02 0.06 0.03 -0.04 1.64 1.67 3k40B1 LEU 201 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 3k40B1 LEU 201 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 3k40B1 GLY 202 H -0.04 0.31 -0.51 -0.55 8.43 7.64 3k40B1 GLY 202 HA2 -0.06 0.02 0.51 -0.51 4.01 3.97 3k40B1 GLY 202 HA3 -0.06 0.01 0.25 -0.51 4.01 3.70 3k40B1 GLY 203 H -0.04 0.26 -0.43 -0.55 8.43 7.68 3k40B1 GLY 203 HA2 -0.04 0.00 0.28 -0.51 4.01 3.74 3k40B1 GLY 203 HA3 -0.06 -0.03 0.31 -0.51 4.01 3.72 3k40B1 VAL 204 H -0.02 0.46 0.05 -0.55 8.24 8.18 3k40B1 VAL 204 HA -0.06 0.29 0.86 -0.75 4.13 4.46 3k40B1 VAL 204 HB 0.10 0.03 -0.12 -0.04 2.12 2.09 3k40B1 VAL 204 HG13 -0.24 0.06 -0.26 -0.04 0.97 0.48 3k40B1 VAL 204 HG23 0.17 -0.04 -0.24 -0.04 0.95 0.81 3k40B1 LYS 205 H -0.01 0.60 0.20 -0.55 8.42 8.65 3k40B1 LYS 205 HA -0.02 0.04 0.69 -0.75 4.32 4.27 3k40B1 LYS 205 HB2 -0.02 0.15 0.20 -0.04 1.87 2.16 3k40B1 LYS 205 HB3 -0.04 -0.08 0.02 -0.04 1.79 1.65 3k40B1 LYS 205 HG2 -0.03 -0.09 0.02 -0.04 1.46 1.33 3k40B1 LYS 205 HG3 -0.03 0.05 0.00 -0.04 1.46 1.44 3k40B1 LYS 205 HD2 -0.02 0.10 -0.06 -0.04 1.69 1.68 3k40B1 LYS 205 HD3 -0.02 -0.11 -0.01 -0.04 1.68 1.50 3k40B1 LYS 205 HE2 -0.04 0.31 0.07 -0.04 2.99 3.29 3k40B1 LYS 205 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.93 3k40B1 LEU 206 H -0.04 0.21 0.15 -0.55 8.37 8.14 3k40B1 LEU 206 HA -0.11 0.23 0.80 -0.75 4.35 4.52 3k40B1 LEU 206 HB2 -0.00 0.06 -0.20 -0.04 1.64 1.45 3k40B1 LEU 206 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.54 3k40B1 LEU 206 HG -0.02 0.02 -0.43 -0.04 1.64 1.17 3k40B1 LEU 206 HD13 0.00 0.01 -0.42 -0.04 0.93 0.48 3k40B1 LEU 206 HD23 0.01 -0.02 -0.30 -0.04 0.89 0.54 3k40B1 ARG 207 H -0.27 0.84 0.34 -0.55 8.46 8.82 3k40B1 ARG 207 HA -0.04 0.15 0.91 -0.75 4.34 4.60 3k40B1 ARG 207 HB2 -0.23 -0.04 0.08 -0.04 1.90 1.67 3k40B1 ARG 207 HB3 0.04 -0.00 -0.07 -0.04 1.80 1.73 3k40B1 ARG 207 HG2 -0.24 -0.04 -0.25 -0.04 1.67 1.11 3k40B1 ARG 207 HG3 -0.20 0.04 -0.12 -0.04 1.67 1.35 3k40B1 ARG 207 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 3k40B1 ARG 207 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.10 3k40B1 SER 208 H 0.01 0.22 0.12 -0.55 8.46 8.26 3k40B1 SER 208 HA 0.04 0.16 0.61 -0.75 4.49 4.55 3k40B1 SER 208 HB2 0.01 0.03 0.00 -0.04 3.95 3.96 3k40B1 SER 208 HB3 0.02 0.02 0.14 -0.04 3.93 4.06 3k40B1 VAL 209 H 0.08 0.73 0.27 -0.55 8.24 8.76 3k40B1 VAL 209 HA 0.08 0.15 0.61 -0.75 4.13 4.21 3k40B1 VAL 209 HB 0.08 -0.10 -0.05 -0.04 2.12 2.01 3k40B1 VAL 209 HG13 0.05 0.03 -0.35 -0.04 0.97 0.66 3k40B1 VAL 209 HG23 0.16 0.04 -0.11 -0.04 0.95 0.99 3k40B1 GLN 210 H 0.05 0.22 0.13 -0.55 8.47 8.33 3k40B1 GLN 210 HA 0.05 -0.03 0.42 -0.75 4.36 4.04 3k40B1 GLN 210 HB2 0.04 0.06 0.13 -0.04 2.15 2.34 3k40B1 GLN 210 HB3 0.04 -0.02 0.16 -0.04 2.02 2.16 3k40B1 GLN 210 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 3k40B1 GLN 210 HG3 0.05 0.15 -0.28 -0.04 2.39 2.27 3k40B1 GLN 210 HE21 0.05 -0.04 0.03 -0.04 6.97 6.97 3k40B1 GLN 210 HE22 0.06 0.20 0.05 -0.04 7.69 7.96 3k40B1 SER 211 H 0.07 0.05 0.19 -0.55 8.46 8.22 3k40B1 SER 211 HA 0.08 0.13 0.56 -0.75 4.49 4.51 3k40B1 SER 211 HB2 0.13 -0.05 -0.43 -0.04 3.95 3.55 3k40B1 SER 211 HB3 0.10 -0.10 -0.16 -0.04 3.93 3.73 3k40B1 GLU 212 H 0.10 0.82 0.26 -0.55 8.60 9.24 3k40B1 GLU 212 HA 0.06 0.19 0.87 -0.75 4.29 4.66 3k40B1 GLU 212 HB2 0.04 0.05 -0.00 -0.04 2.09 2.13 3k40B1 GLU 212 HB3 0.06 -0.00 0.16 -0.04 1.99 2.17 3k40B1 GLU 212 HG2 0.04 0.03 -0.31 -0.04 2.34 2.05 3k40B1 GLU 212 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 3k40B1 ASN 213 H 0.02 0.23 0.08 -0.55 8.53 8.31 3k40B1 ASN 213 HA -0.21 0.10 0.32 -0.75 4.76 4.22 3k40B1 ASN 213 HB2 0.02 0.13 0.17 -0.04 2.88 3.16 3k40B1 ASN 213 HB3 -0.09 0.04 0.22 -0.04 2.79 2.92 3k40B1 ASN 213 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 3k40B1 ASN 213 HD22 -0.10 0.03 0.07 -0.04 7.74 7.70 3k40B1 HIS 214 H 0.16 0.07 -0.31 -0.55 8.41 7.79 3k40B1 HIS 214 HA 0.07 -0.03 0.13 -0.75 4.63 4.04 3k40B1 HIS 214 HB2 0.06 0.18 0.04 -0.04 3.26 3.50 3k40B1 HIS 214 HB3 0.06 -0.11 0.09 -0.04 3.20 3.19 3k40B1 HIS 214 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 3k40B1 HIS 214 HE1 0.05 0.08 -0.05 -0.04 7.75 7.78 3k40B1 ARG 215 H 0.14 0.33 -0.58 -0.55 8.46 7.80 3k40B1 ARG 215 HA 0.14 0.08 0.77 -0.75 4.34 4.57 3k40B1 ARG 215 HB2 0.26 0.12 0.04 -0.04 1.90 2.28 3k40B1 ARG 215 HB3 0.18 0.04 -0.03 -0.04 1.80 1.95 3k40B1 ARG 215 HG2 0.11 -0.17 -0.19 -0.04 1.67 1.38 3k40B1 ARG 215 HG3 0.12 0.26 -0.20 -0.04 1.67 1.81 3k40B1 ARG 215 HD2 0.08 0.01 0.05 -0.04 3.22 3.31 3k40B1 ARG 215 HD3 0.16 -0.01 0.03 -0.04 3.22 3.36 3k40B1 MET 216 H 0.14 0.11 0.17 -0.55 8.47 8.35 3k40B1 MET 216 HA 0.11 0.15 0.79 -0.75 4.52 4.81 3k40B1 MET 216 HB2 0.09 -0.06 0.08 -0.04 2.15 2.22 3k40B1 MET 216 HB3 0.10 -0.07 0.16 -0.04 2.03 2.19 3k40B1 MET 216 HG2 0.07 0.07 -0.31 -0.04 2.63 2.41 3k40B1 MET 216 HG3 0.07 0.07 -0.10 -0.04 2.56 2.56 3k40B1 MET 216 HE3 0.06 0.00 -0.08 -0.04 2.10 2.04 3k40B1 ARG 217 H 0.07 0.22 0.22 -0.55 8.46 8.42 3k40B1 ARG 217 HA 0.03 0.16 0.81 -0.75 4.34 4.59 3k40B1 ARG 217 HB2 -0.03 -0.18 0.04 -0.04 1.90 1.69 3k40B1 ARG 217 HB3 -0.14 0.03 0.13 -0.04 1.80 1.78 3k40B1 ARG 217 HG2 0.02 0.03 0.12 -0.04 1.67 1.80 3k40B1 ARG 217 HG3 -0.06 0.07 0.04 -0.04 1.67 1.68 3k40B1 ARG 217 HD2 -0.06 -0.07 -0.18 -0.04 3.22 2.87 3k40B1 ARG 217 HD3 0.07 0.15 -0.01 -0.04 3.22 3.39 3k40B1 GLY 218 H -0.02 0.20 0.16 -0.55 8.43 8.22 3k40B1 GLY 218 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 3k40B1 GLY 218 HA3 -0.00 0.15 0.17 -0.51 4.01 3.82 3k40B1 ALA 219 H -0.04 0.08 -0.18 -0.55 8.40 7.72 3k40B1 ALA 219 HA -0.02 0.14 0.32 -0.75 4.34 4.02 3k40B1 ALA 219 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 3k40B1 ALA 220 H -0.01 0.08 -0.30 -0.55 8.40 7.62 3k40B1 ALA 220 HA -0.00 0.11 0.45 -0.75 4.34 4.15 3k40B1 ALA 220 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3k40B1 LEU 221 H -0.02 0.39 -0.19 -0.55 8.37 8.00 3k40B1 LEU 221 HA -0.07 0.03 0.36 -0.75 4.35 3.92 3k40B1 LEU 221 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.46 3k40B1 LEU 221 HB3 -0.05 0.11 0.09 -0.04 1.64 1.75 3k40B1 LEU 221 HG -0.20 0.08 -0.30 -0.04 1.64 1.18 3k40B1 LEU 221 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.57 3k40B1 LEU 221 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 3k40B1 GLU 222 H -0.07 0.51 -0.15 -0.55 8.60 8.34 3k40B1 GLU 222 HA -0.26 0.07 0.31 -0.75 4.29 3.65 3k40B1 GLU 222 HB2 -0.04 0.05 0.07 -0.04 2.09 2.13 3k40B1 GLU 222 HB3 -0.04 0.02 0.09 -0.04 1.99 2.03 3k40B1 GLU 222 HG2 0.01 0.00 -0.11 -0.04 2.34 2.21 3k40B1 GLU 222 HG3 -0.11 0.02 0.03 -0.04 2.34 2.24 3k40B1 LYS 223 H -0.05 0.56 -0.14 -0.55 8.42 8.24 3k40B1 LYS 223 HA -0.02 0.02 0.44 -0.75 4.32 4.01 3k40B1 LYS 223 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 3k40B1 LYS 223 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 3k40B1 LYS 223 HG2 0.01 0.01 -0.16 -0.04 1.46 1.28 3k40B1 LYS 223 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3k40B1 LYS 223 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3k40B1 LYS 223 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3k40B1 LYS 223 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3k40B1 LYS 223 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3k40B1 ALA 224 H -0.05 0.42 -0.27 -0.55 8.40 7.95 3k40B1 ALA 224 HA 0.05 0.03 0.44 -0.75 4.34 4.11 3k40B1 ALA 224 HB3 0.10 0.00 0.03 -0.04 1.41 1.51 3k40B1 ILE 225 H -0.26 0.49 -0.16 -0.55 8.25 7.77 3k40B1 ILE 225 HA -0.14 0.03 0.38 -0.75 4.18 3.70 3k40B1 ILE 225 HB -0.43 0.08 0.18 -0.04 1.89 1.67 3k40B1 ILE 225 HG12 -0.75 -0.00 -0.06 -0.04 1.49 0.63 3k40B1 ILE 225 HG13 -0.98 0.02 -0.03 -0.04 1.21 0.18 3k40B1 ILE 225 HG23 -0.34 0.01 -0.15 -0.04 0.93 0.42 3k40B1 ILE 225 HD13 -0.40 -0.03 -0.22 -0.04 0.88 0.19 3k40B1 GLU 226 H -0.12 0.68 -0.02 -0.55 8.60 8.60 3k40B1 GLU 226 HA 0.02 0.03 0.32 -0.75 4.29 3.91 3k40B1 GLU 226 HB2 -0.01 0.06 0.15 -0.04 2.09 2.24 3k40B1 GLU 226 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 3k40B1 GLU 226 HG2 0.10 -0.00 0.01 -0.04 2.34 2.41 3k40B1 GLU 226 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3k40B1 GLN 227 H 0.01 0.49 -0.18 -0.55 8.47 8.25 3k40B1 GLN 227 HA 0.03 -0.02 0.43 -0.75 4.36 4.06 3k40B1 GLN 227 HB2 0.05 0.13 0.15 -0.04 2.15 2.44 3k40B1 GLN 227 HB3 0.05 -0.03 -0.06 -0.04 2.02 1.93 3k40B1 GLN 227 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 3k40B1 GLN 227 HG3 0.02 0.08 0.08 -0.04 2.39 2.53 3k40B1 GLN 227 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 3k40B1 GLN 227 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 3k40B1 ASP 228 H 0.08 0.45 -0.31 -0.55 8.40 8.08 3k40B1 ASP 228 HA 0.07 0.02 0.44 -0.75 4.63 4.40 3k40B1 ASP 228 HB2 0.20 0.13 0.14 -0.04 2.71 3.14 3k40B1 ASP 228 HB3 0.13 -0.02 -0.11 -0.04 2.70 2.66 3k40B1 VAL 229 H 0.08 0.55 0.05 -0.55 8.24 8.38 3k40B1 VAL 229 HA 0.09 0.28 0.54 -0.75 4.13 4.29 3k40B1 VAL 229 HB 0.07 0.06 0.15 -0.04 2.12 2.36 3k40B1 VAL 229 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 3k40B1 VAL 229 HG23 0.11 0.03 0.04 -0.04 0.95 1.09 3k40B1 ALA 230 H 0.06 0.53 -0.28 -0.55 8.40 8.16 3k40B1 ALA 230 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 3k40B1 ALA 230 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 3k40B1 GLU 231 H 0.05 0.40 -0.48 -0.55 8.60 8.02 3k40B1 GLU 231 HA 0.03 0.15 0.93 -0.75 4.29 4.65 3k40B1 GLU 231 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 3k40B1 GLU 231 HB3 0.02 -0.05 0.20 -0.04 1.99 2.12 3k40B1 GLU 231 HG2 0.02 0.06 -0.04 -0.04 2.34 2.34 3k40B1 GLU 231 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.30 3k40B1 GLY 232 H 0.06 0.54 -0.23 -0.55 8.43 8.25 3k40B1 GLY 232 HA2 0.09 0.04 0.35 -0.51 4.01 3.98 3k40B1 GLY 232 HA3 0.05 -0.03 0.44 -0.51 4.01 3.95 3k40B1 LEU 233 H 0.06 0.34 -0.13 -0.55 8.37 8.09 3k40B1 LEU 233 HA 0.05 0.14 0.73 -0.75 4.35 4.52 3k40B1 LEU 233 HB2 0.07 -0.07 -0.12 -0.04 1.64 1.48 3k40B1 LEU 233 HB3 0.06 0.07 0.00 -0.04 1.64 1.74 3k40B1 LEU 233 HG 0.03 0.04 -0.16 -0.04 1.64 1.50 3k40B1 LEU 233 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 3k40B1 LEU 233 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 3k40B1 ILE 234 H 0.09 0.69 0.03 -0.55 8.25 8.51 3k40B1 ILE 234 HA 0.14 0.22 0.92 -0.75 4.18 4.70 3k40B1 ILE 234 HB 0.08 -0.06 -0.04 -0.04 1.89 1.83 3k40B1 ILE 234 HG12 0.15 0.04 -0.17 -0.04 1.49 1.47 3k40B1 ILE 234 HG13 0.13 0.00 -0.34 -0.04 1.21 0.96 3k40B1 ILE 234 HG23 0.13 0.01 -0.11 -0.04 0.93 0.91 3k40B1 ILE 234 HD13 0.21 -0.00 -0.04 -0.04 0.88 1.01 3k40B1 PRO 235 HA 0.38 0.22 0.67 -0.51 4.44 5.20 3k40B1 PRO 235 HB2 0.17 0.11 -0.02 -0.04 2.28 2.50 3k40B1 PRO 235 HB3 0.33 -0.09 0.03 -0.04 2.02 2.25 3k40B1 PRO 235 HG2 0.11 0.00 0.02 -0.04 2.03 2.12 3k40B1 PRO 235 HG3 0.25 -0.02 -0.01 -0.04 2.03 2.21 3k40B1 PRO 235 HD2 0.16 0.15 0.18 -0.04 3.68 4.12 3k40B1 PRO 235 HD3 0.15 0.27 -0.18 -0.04 3.65 3.86 3k40B1 PHE 236 H 0.30 0.20 0.42 -0.55 8.34 8.71 3k40B1 PHE 236 HA 0.14 0.35 0.94 -0.75 4.62 5.30 3k40B1 PHE 236 HB2 0.06 -0.01 0.12 -0.04 3.15 3.29 3k40B1 PHE 236 HB3 0.07 0.12 -0.20 -0.04 3.06 3.01 3k40B1 PHE 236 HD2 0.01 0.04 -0.26 -0.04 7.28 7.03 3k40B1 PHE 236 HE2 -0.17 0.04 -0.20 -0.04 7.38 7.02 3k40B1 PHE 236 HZ -0.18 -0.02 -0.15 -0.04 7.32 6.94 3k40B1 TYR 237 H -0.10 0.17 0.33 -0.55 8.29 8.14 3k40B1 TYR 237 HA -0.11 0.29 0.93 -0.75 4.56 4.91 3k40B1 TYR 237 HB2 -1.67 0.10 -0.31 -0.04 3.06 1.13 3k40B1 TYR 237 HB3 -1.08 -0.07 0.04 -0.04 2.98 1.82 3k40B1 TYR 237 HD2 -0.28 0.01 -0.09 -0.04 7.15 6.76 3k40B1 TYR 237 HE2 -0.24 -0.06 -0.24 -0.04 6.85 6.27 3k40B1 ALA 238 H -0.21 0.74 0.33 -0.55 8.40 8.72 3k40B1 ALA 238 HA -0.12 0.14 0.56 -0.75 4.34 4.17 3k40B1 ALA 238 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 3k40B1 VAL 239 H -0.09 0.63 0.35 -0.55 8.24 8.59 3k40B1 VAL 239 HA -0.04 0.33 0.99 -0.75 4.13 4.66 3k40B1 VAL 239 HB 0.04 -0.07 0.20 -0.04 2.12 2.25 3k40B1 VAL 239 HG13 0.13 -0.04 -0.17 -0.04 0.97 0.86 3k40B1 VAL 239 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 3k40B1 VAL 240 H 0.02 0.71 0.32 -0.55 8.24 8.75 3k40B1 VAL 240 HA 0.05 0.00 0.76 -0.75 4.13 4.19 3k40B1 VAL 240 HB 0.05 0.06 0.07 -0.04 2.12 2.26 3k40B1 VAL 240 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.74 3k40B1 VAL 240 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 3k40B1 THR 241 H 0.06 0.09 0.18 -0.55 8.28 8.06 3k40B1 THR 241 HA 0.04 0.31 0.86 -0.75 4.39 4.85 3k40B1 THR 241 HB 0.04 -0.07 0.14 -0.04 4.32 4.38 3k40B1 THR 241 HG23 0.01 0.01 -0.22 -0.04 1.22 0.97 3k40B1 LEU 242 H 0.06 0.59 0.18 -0.55 8.37 8.66 3k40B1 LEU 242 HA 0.07 0.08 1.00 -0.75 4.35 4.74 3k40B1 LEU 242 HB2 0.32 -0.06 0.17 -0.04 1.64 2.03 3k40B1 LEU 242 HB3 0.64 0.10 0.05 -0.04 1.64 2.39 3k40B1 LEU 242 HG 0.19 -0.08 -0.20 -0.04 1.64 1.50 3k40B1 LEU 242 HD13 0.26 0.03 -0.04 -0.04 0.93 1.13 3k40B1 LEU 242 HD23 0.22 0.02 -0.03 -0.04 0.89 1.06 3k40B1 GLY 243 H -0.57 0.44 0.13 -0.55 8.43 7.88 3k40B1 GLY 243 HA2 -0.69 0.12 0.14 -0.51 4.01 3.07 3k40B1 GLY 243 HA3 -0.29 0.01 0.77 -0.51 4.01 3.99 3k40B1 THR 244 H -0.15 0.50 0.20 -0.55 8.28 8.28 3k40B1 THR 244 HA 0.03 0.02 0.36 -0.75 4.39 4.05 3k40B1 THR 244 HB 0.04 0.12 0.14 -0.04 4.32 4.58 3k40B1 THR 244 HG23 0.02 0.06 0.01 -0.04 1.22 1.26 3k40B1 THR 245 H 0.11 0.13 0.17 -0.55 8.28 8.15 3k40B1 THR 245 HA 0.34 0.19 0.34 -0.75 4.39 4.51 3k40B1 THR 245 HB 0.04 0.11 0.04 -0.04 4.32 4.47 3k40B1 THR 245 HG23 0.17 -0.02 0.06 -0.04 1.22 1.39 3k40B1 ASN 246 H 0.05 0.01 -0.12 -0.55 8.53 7.92 3k40B1 ASN 246 HA 0.04 0.15 0.32 -0.75 4.76 4.52 3k40B1 ASN 246 HB2 0.02 -0.12 0.07 -0.04 2.88 2.81 3k40B1 ASN 246 HB3 0.13 0.07 -0.13 -0.04 2.79 2.81 3k40B1 ASN 246 HD21 -0.03 0.06 0.08 -0.04 7.03 7.09 3k40B1 ASN 246 HD22 -0.01 -0.07 0.04 -0.04 7.74 7.66 3k40B1 SER 247 H 0.06 -0.16 -0.21 -0.55 8.46 7.60 3k40B1 SER 247 HA 0.06 0.33 0.76 -0.75 4.49 4.89 3k40B1 SER 247 HB2 0.02 0.08 -0.02 -0.04 3.95 3.99 3k40B1 SER 247 HB3 -0.06 0.05 -0.33 -0.04 3.93 3.55 3k40B1 CYS 248 H 0.09 0.31 -0.12 -0.55 8.50 8.24 3k40B1 CYS 248 HA 0.00 -0.00 0.17 -0.75 4.58 3.99 3k40B1 CYS 248 HB2 0.19 0.06 -0.17 -0.04 2.97 3.01 3k40B1 CYS 248 HB3 0.14 0.21 0.15 -0.04 2.97 3.43 3k40B1 ALA 249 H 0.01 -0.10 -0.09 -0.55 8.40 7.67 3k40B1 ALA 249 HA 0.15 0.26 0.64 -0.75 4.34 4.65 3k40B1 ALA 249 HB3 0.14 0.01 -0.02 -0.04 1.41 1.51 3k40B1 PHE 250 H 0.24 0.28 0.13 -0.55 8.34 8.44 3k40B1 PHE 250 HA 0.05 0.01 1.16 -0.75 4.62 5.08 3k40B1 PHE 250 HB2 -0.06 0.01 0.19 -0.04 3.15 3.24 3k40B1 PHE 250 HB3 -0.03 0.16 0.10 -0.04 3.06 3.25 3k40B1 PHE 250 HD2 0.08 0.02 0.01 -0.04 7.28 7.35 3k40B1 PHE 250 HE2 0.15 0.07 -0.10 -0.04 7.38 7.46 3k40B1 PHE 250 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.24 3k40B1 ASP 251 H 0.07 0.62 0.37 -0.55 8.40 8.92 3k40B1 ASP 251 HA 0.11 -0.12 0.66 -0.75 4.63 4.54 3k40B1 ASP 251 HB2 0.09 0.06 0.09 -0.04 2.71 2.91 3k40B1 ASP 251 HB3 0.11 0.06 0.05 -0.04 2.70 2.87 3k40B1 TYR 252 H 0.30 0.54 0.24 -0.55 8.29 8.83 3k40B1 TYR 252 HA 0.07 0.23 0.65 -0.75 4.56 4.75 3k40B1 TYR 252 HB2 0.04 0.02 0.37 -0.04 3.06 3.45 3k40B1 TYR 252 HB3 0.03 -0.16 0.21 -0.04 2.98 3.02 3k40B1 TYR 252 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 3k40B1 TYR 252 HE2 0.04 0.05 -0.02 -0.04 6.85 6.88 3k40B1 LEU 253 H 0.06 0.54 0.14 -0.55 8.37 8.57 3k40B1 LEU 253 HA 0.07 -0.05 0.26 -0.75 4.35 3.88 3k40B1 LEU 253 HB2 0.06 -0.02 -0.04 -0.04 1.64 1.60 3k40B1 LEU 253 HB3 0.02 0.24 0.01 -0.04 1.64 1.87 3k40B1 LEU 253 HG 0.01 -0.02 -0.39 -0.04 1.64 1.20 3k40B1 LEU 253 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 3k40B1 LEU 253 HD23 -0.00 0.03 -0.30 -0.04 0.89 0.58 3k40B1 ASP 254 H 0.08 0.14 -0.17 -0.55 8.40 7.89 3k40B1 ASP 254 HA 0.03 0.06 0.39 -0.75 4.63 4.35 3k40B1 ASP 254 HB2 0.04 0.02 -0.03 -0.04 2.71 2.71 3k40B1 ASP 254 HB3 0.03 0.06 -0.14 -0.04 2.70 2.61 3k40B1 GLU 255 H 0.13 0.15 -0.39 -0.55 8.60 7.94 3k40B1 GLU 255 HA 0.03 0.20 0.72 -0.75 4.29 4.49 3k40B1 GLU 255 HB2 0.07 0.01 0.23 -0.04 2.09 2.36 3k40B1 GLU 255 HB3 0.00 -0.09 0.13 -0.04 1.99 1.98 3k40B1 GLU 255 HG2 -0.00 0.12 -0.01 -0.04 2.34 2.40 3k40B1 GLU 255 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 3k40B1 CYS 256 H 0.08 0.62 0.12 -0.55 8.50 8.78 3k40B1 CYS 256 HA 0.02 0.00 0.26 -0.75 4.58 4.12 3k40B1 CYS 256 HB2 0.07 0.04 -0.05 -0.04 2.97 2.99 3k40B1 CYS 256 HB3 0.04 0.02 -0.16 -0.04 2.97 2.83 3k40B1 GLY 257 H 0.04 0.51 -0.11 -0.55 8.43 8.32 3k40B1 GLY 257 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 3k40B1 GLY 257 HA3 0.03 0.15 0.26 -0.51 4.01 3.94 3k40B1 PRO 258 HA 0.01 0.05 0.39 -0.51 4.44 4.39 3k40B1 PRO 258 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 3k40B1 PRO 258 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 3k40B1 PRO 258 HG2 0.02 0.16 0.11 -0.04 2.03 2.28 3k40B1 PRO 258 HG3 0.01 -0.02 0.06 -0.04 2.03 2.04 3k40B1 PRO 258 HD2 0.03 0.08 -0.52 -0.04 3.68 3.23 3k40B1 PRO 258 HD3 0.02 0.10 0.04 -0.04 3.65 3.77 3k40B1 VAL 259 H 0.03 0.33 -0.39 -0.55 8.24 7.66 3k40B1 VAL 259 HA 0.10 0.02 0.45 -0.75 4.13 3.95 3k40B1 VAL 259 HB 0.01 0.08 0.13 -0.04 2.12 2.29 3k40B1 VAL 259 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 3k40B1 VAL 259 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 3k40B1 GLY 260 H 0.03 0.57 -0.11 -0.55 8.43 8.37 3k40B1 GLY 260 HA2 0.04 -0.04 0.26 -0.51 4.01 3.76 3k40B1 GLY 260 HA3 0.03 0.05 0.23 -0.51 4.01 3.81 3k40B1 ASN 261 H 0.03 0.60 0.01 -0.55 8.53 8.62 3k40B1 ASN 261 HA 0.01 0.05 0.43 -0.75 4.76 4.50 3k40B1 ASN 261 HB2 0.01 0.01 0.17 -0.04 2.88 3.02 3k40B1 ASN 261 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.71 3k40B1 ASN 261 HD21 -0.01 0.41 0.12 -0.04 7.03 7.51 3k40B1 ASN 261 HD22 -0.00 -0.06 0.01 -0.04 7.74 7.65 3k40B1 LYS 262 H 0.04 0.70 -0.14 -0.55 8.42 8.46 3k40B1 LYS 262 HA -0.04 -0.02 0.34 -0.75 4.32 3.84 3k40B1 LYS 262 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.86 3k40B1 LYS 262 HB3 0.04 0.11 0.17 -0.04 1.79 2.06 3k40B1 LYS 262 HG2 -0.36 0.05 -0.24 -0.04 1.46 0.87 3k40B1 LYS 262 HG3 -0.12 -0.06 0.01 -0.04 1.46 1.25 3k40B1 LYS 262 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.56 3k40B1 LYS 262 HD3 -0.27 -0.02 -0.06 -0.04 1.68 1.28 3k40B1 LYS 262 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3k40B1 LYS 262 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3k40B1 HIS 263 H 0.16 0.40 -0.26 -0.55 8.41 8.17 3k40B1 HIS 263 HA 0.02 0.11 0.58 -0.75 4.63 4.58 3k40B1 HIS 263 HB2 -0.01 0.02 -0.03 -0.04 3.26 3.20 3k40B1 HIS 263 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 3k40B1 HIS 263 HD2 -0.02 0.27 0.07 -0.04 6.97 7.24 3k40B1 HIS 263 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 3k40B1 ASN 264 H 0.06 0.34 -0.53 -0.55 8.53 7.85 3k40B1 ASN 264 HA 0.06 0.03 0.29 -0.75 4.76 4.39 3k40B1 ASN 264 HB2 0.07 0.02 -0.28 -0.04 2.88 2.65 3k40B1 ASN 264 HB3 0.08 -0.03 0.21 -0.04 2.79 3.00 3k40B1 ASN 264 HD21 0.01 -0.09 0.01 -0.04 7.03 6.92 3k40B1 ASN 264 HD22 0.02 0.09 -0.08 -0.04 7.74 7.73 3k40B1 LEU 265 H 0.10 0.66 -0.06 -0.55 8.37 8.52 3k40B1 LEU 265 HA 0.17 0.22 0.55 -0.75 4.35 4.54 3k40B1 LEU 265 HB2 0.07 -0.08 -0.10 -0.04 1.64 1.48 3k40B1 LEU 265 HB3 0.09 -0.09 -0.42 -0.04 1.64 1.19 3k40B1 LEU 265 HG 0.15 0.03 -0.47 -0.04 1.64 1.31 3k40B1 LEU 265 HD13 0.06 0.05 -0.37 -0.04 0.93 0.62 3k40B1 LEU 265 HD23 -0.01 -0.04 -0.27 -0.04 0.89 0.54 3k40B1 TRP 266 H 0.34 0.66 0.12 -0.55 7.97 8.55 3k40B1 TRP 266 HA 0.05 0.03 0.55 -0.75 4.62 4.51 3k40B1 TRP 266 HB2 0.06 0.10 0.17 -0.04 3.23 3.52 3k40B1 TRP 266 HB3 0.22 -0.01 0.26 -0.04 3.23 3.66 3k40B1 TRP 266 HD1 0.16 -0.14 -0.82 -0.04 7.22 6.39 3k40B1 TRP 266 HE1 0.32 -0.10 -0.23 -0.04 10.20 10.15 3k40B1 TRP 266 HE3 -0.13 0.08 -0.04 -0.04 7.59 7.46 3k40B1 TRP 266 HZ2 0.22 -0.05 -0.11 -0.04 7.44 7.46 3k40B1 TRP 266 HZ3 -0.24 0.06 -0.12 -0.04 7.13 6.78 3k40B1 TRP 266 HH2 0.22 -0.01 -0.07 -0.04 7.19 7.29 3k40B1 ILE 267 H -0.07 0.17 0.22 -0.55 8.25 8.03 3k40B1 ILE 267 HA 0.09 0.25 0.93 -0.75 4.18 4.69 3k40B1 ILE 267 HB 0.02 0.01 0.25 -0.04 1.89 2.14 3k40B1 ILE 267 HG12 0.04 0.19 -0.16 -0.04 1.49 1.51 3k40B1 ILE 267 HG13 0.03 0.06 0.05 -0.04 1.21 1.30 3k40B1 ILE 267 HG23 0.06 -0.04 -0.20 -0.04 0.93 0.71 3k40B1 ILE 267 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 3k40B1 HIS 268 H 0.10 0.67 0.35 -0.55 8.41 8.98 3k40B1 HIS 268 HA 0.35 0.20 1.02 -0.75 4.63 5.44 3k40B1 HIS 268 HB2 0.44 0.05 -0.09 -0.04 3.26 3.63 3k40B1 HIS 268 HB3 -0.04 -0.03 0.04 -0.04 3.20 3.12 3k40B1 HIS 268 HD2 0.11 -0.11 -0.27 -0.04 6.97 6.64 3k40B1 HIS 268 HE1 0.15 -0.01 -0.29 -0.04 7.75 7.56 3k40B1 VAL 269 H -0.25 0.60 0.25 -0.55 8.24 8.29 3k40B1 VAL 269 HA -0.04 0.23 0.98 -0.75 4.13 4.55 3k40B1 VAL 269 HB 0.26 -0.03 0.32 -0.04 2.12 2.63 3k40B1 VAL 269 HG13 0.22 -0.01 -0.14 -0.04 0.97 1.00 3k40B1 VAL 269 HG23 0.11 0.02 -0.08 -0.04 0.95 0.95 3k40B1 ASP 270 H -0.03 0.52 0.24 -0.55 8.40 8.58 3k40B1 ASP 270 HA -0.06 0.12 0.79 -0.75 4.63 4.73 3k40B1 ASP 270 HB2 0.15 0.05 -0.00 -0.04 2.71 2.87 3k40B1 ASP 270 HB3 0.06 -0.04 0.14 -0.04 2.70 2.82 3k40B1 ALA 271 H -0.15 0.73 0.22 -0.55 8.40 8.65 3k40B1 ALA 271 HA 0.02 0.32 0.90 -0.75 4.34 4.82 3k40B1 ALA 271 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3k40B1 ALA 272 H -0.02 0.10 -0.17 -0.55 8.40 7.76 3k40B1 ALA 272 HA -0.01 -0.09 0.21 -0.75 4.34 3.70 3k40B1 ALA 272 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 3k40B1 TYR 273 H -0.04 0.06 -0.09 -0.55 8.29 7.67 3k40B1 TYR 273 HA -0.16 0.26 0.83 -0.75 4.56 4.73 3k40B1 TYR 273 HB2 -1.05 0.01 0.07 -0.04 3.06 2.04 3k40B1 TYR 273 HB3 -0.65 -0.02 0.16 -0.04 2.98 2.43 3k40B1 TYR 273 HD2 -0.47 0.01 0.03 -0.04 7.15 6.68 3k40B1 TYR 273 HE2 -0.68 0.05 0.02 -0.04 6.85 6.20 3k40B1 ALA 274 H -0.14 0.13 0.10 -0.55 8.40 7.94 3k40B1 ALA 274 HA -0.40 0.07 0.25 -0.75 4.34 3.51 3k40B1 ALA 274 HB3 0.02 0.08 0.06 -0.04 1.41 1.52 3k40B1 GLY 275 H -0.19 0.44 -0.33 -0.55 8.43 7.81 3k40B1 GLY 275 HA2 -1.15 0.00 0.30 -0.51 4.01 2.65 3k40B1 GLY 275 HA3 -0.29 0.08 0.26 -0.51 4.01 3.55 3k40B1 SER 276 H -0.17 0.41 -0.34 -0.55 8.46 7.81 3k40B1 SER 276 HA -0.48 0.02 0.29 -0.75 4.49 3.56 3k40B1 SER 276 HB2 -0.09 0.09 -0.01 -0.04 3.95 3.90 3k40B1 SER 276 HB3 -0.30 0.04 -0.16 -0.04 3.93 3.47 3k40B1 ALA 277 H -0.48 0.40 -0.24 -0.55 8.40 7.53 3k40B1 ALA 277 HA -0.48 0.05 0.50 -0.75 4.34 3.66 3k40B1 ALA 277 HB3 -0.38 0.02 0.10 -0.04 1.41 1.10 3k40B1 PHE 278 H -0.56 0.46 -0.41 -0.55 8.34 7.28 3k40B1 PHE 278 HA -0.09 0.01 0.17 -0.75 4.62 3.96 3k40B1 PHE 278 HB2 -0.23 0.08 0.01 -0.04 3.15 2.97 3k40B1 PHE 278 HB3 -0.18 0.03 0.09 -0.04 3.06 2.96 3k40B1 PHE 278 HD2 -0.06 0.01 -0.20 -0.04 7.28 6.98 3k40B1 PHE 278 HE2 0.10 -0.05 -0.10 -0.04 7.38 7.29 3k40B1 PHE 278 HZ 0.23 -0.05 -0.19 -0.04 7.32 7.27 3k40B1 ILE 279 H -0.15 0.30 -0.60 -0.55 8.25 7.25 3k40B1 ILE 279 HA -0.05 0.37 0.58 -0.75 4.18 4.32 3k40B1 ILE 279 HB -0.05 -0.08 0.07 -0.04 1.89 1.79 3k40B1 ILE 279 HG12 -0.19 0.34 0.02 -0.04 1.49 1.62 3k40B1 ILE 279 HG13 -0.10 -0.05 -0.36 -0.04 1.21 0.65 3k40B1 ILE 279 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3k40B1 ILE 279 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.52 3k40B1 CYS 280 H 0.02 0.51 -0.23 -0.55 8.50 8.25 3k40B1 CYS 280 HA -0.03 0.16 0.82 -0.75 4.58 4.77 3k40B1 CYS 280 HB2 0.26 0.14 0.20 -0.04 2.97 3.52 3k40B1 CYS 280 HB3 -0.03 -0.14 0.04 -0.04 2.97 2.79 3k40B1 PRO 281 HA -0.06 0.13 0.33 -0.51 4.44 4.34 3k40B1 PRO 281 HB2 -0.08 -0.02 0.05 -0.04 2.28 2.19 3k40B1 PRO 281 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 3k40B1 PRO 281 HG2 -0.06 0.01 0.09 -0.04 2.03 2.03 3k40B1 PRO 281 HG3 -0.05 0.11 0.07 -0.04 2.03 2.12 3k40B1 PRO 281 HD2 -0.07 0.03 0.21 -0.04 3.68 3.81 3k40B1 PRO 281 HD3 -0.05 0.33 0.24 -0.04 3.65 4.13 3k40B1 GLU 282 H -0.17 0.13 -0.24 -0.55 8.60 7.77 3k40B1 GLU 282 HA -0.11 0.09 0.38 -0.75 4.29 3.90 3k40B1 GLU 282 HB2 -0.26 0.02 0.11 -0.04 2.09 1.91 3k40B1 GLU 282 HB3 -0.20 -0.01 0.07 -0.04 1.99 1.81 3k40B1 GLU 282 HG2 -1.29 0.06 -0.26 -0.04 2.34 0.81 3k40B1 GLU 282 HG3 -0.58 0.02 -0.05 -0.04 2.34 1.68 3k40B1 TYR 283 H -0.08 0.48 -0.33 -0.55 8.29 7.80 3k40B1 TYR 283 HA -0.09 0.17 0.96 -0.75 4.56 4.84 3k40B1 TYR 283 HB2 0.03 0.29 -0.09 -0.04 3.06 3.25 3k40B1 TYR 283 HB3 0.04 -0.08 0.02 -0.04 2.98 2.92 3k40B1 TYR 283 HD2 -0.03 0.10 0.04 -0.04 7.15 7.21 3k40B1 TYR 283 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 3k40B1 ARG 284 H -0.02 0.39 -0.08 -0.55 8.46 8.20 3k40B1 ARG 284 HA -0.29 0.06 0.41 -0.75 4.34 3.76 3k40B1 ARG 284 HB2 -0.09 0.07 0.09 -0.04 1.90 1.94 3k40B1 ARG 284 HB3 -0.18 -0.02 0.04 -0.04 1.80 1.60 3k40B1 ARG 284 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 3k40B1 ARG 284 HG3 -0.04 -0.00 -0.08 -0.04 1.67 1.51 3k40B1 ARG 284 HD2 -0.09 -0.14 -0.06 -0.04 3.22 2.90 3k40B1 ARG 284 HD3 -0.13 0.10 -0.06 -0.04 3.22 3.08 3k40B1 HIS 285 H -0.03 0.21 -0.40 -0.55 8.41 7.65 3k40B1 HIS 285 HA -0.14 0.04 0.45 -0.75 4.63 4.22 3k40B1 HIS 285 HB2 -0.09 -0.03 0.09 -0.04 3.26 3.19 3k40B1 HIS 285 HB3 -0.09 0.05 0.05 -0.04 3.20 3.16 3k40B1 HIS 285 HD2 -0.10 -0.06 -0.21 -0.04 6.97 6.55 3k40B1 HIS 285 HE1 -0.01 0.09 0.11 -0.04 7.75 7.89 3k40B1 LEU 286 H -0.62 0.51 -0.48 -0.55 8.37 7.23 3k40B1 LEU 286 HA -0.37 0.06 0.53 -0.75 4.35 3.82 3k40B1 LEU 286 HB2 -0.26 0.20 0.06 -0.04 1.64 1.59 3k40B1 LEU 286 HB3 -0.59 -0.09 0.09 -0.04 1.64 1.01 3k40B1 LEU 286 HG -0.97 -0.03 0.01 -0.04 1.64 0.61 3k40B1 LEU 286 HD13 -0.41 0.01 0.04 -0.04 0.93 0.53 3k40B1 LEU 286 HD23 -0.74 -0.01 0.02 -0.04 0.89 0.12 3k40B1 MET 287 H -0.59 0.50 -0.29 -0.55 8.47 7.54 3k40B1 MET 287 HA -0.23 0.20 0.80 -0.75 4.52 4.54 3k40B1 MET 287 HB2 -0.35 -0.09 0.13 -0.04 2.15 1.80 3k40B1 MET 287 HB3 -0.85 -0.02 -0.02 -0.04 2.03 1.10 3k40B1 MET 287 HG2 -1.08 0.06 0.05 -0.04 2.63 1.62 3k40B1 MET 287 HG3 -0.49 0.00 -0.03 -0.04 2.56 2.00 3k40B1 MET 287 HE3 -0.39 0.03 -0.04 -0.04 2.10 1.66 3k40B1 LYS 288 H -0.18 0.36 -0.30 -0.55 8.42 7.75 3k40B1 LYS 288 HA -0.10 -0.01 0.56 -0.75 4.32 4.02 3k40B1 LYS 288 HB2 -0.05 0.12 0.19 -0.04 1.87 2.10 3k40B1 LYS 288 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.79 3k40B1 LYS 288 HG2 -0.01 -0.07 -0.21 -0.04 1.46 1.13 3k40B1 LYS 288 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 3k40B1 LYS 288 HD2 -0.00 0.07 0.05 -0.04 1.69 1.77 3k40B1 LYS 288 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3k40B1 LYS 288 HE2 -0.02 0.02 0.02 -0.04 2.99 2.98 3k40B1 LYS 288 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3k40B1 GLY 289 H -0.05 0.12 0.20 -0.55 8.43 8.15 3k40B1 GLY 289 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 3k40B1 GLY 289 HA3 -0.00 0.15 0.49 -0.51 4.01 4.14 3k40B1 ILE 290 H -0.10 0.36 0.07 -0.55 8.25 8.04 3k40B1 ILE 290 HA -0.05 0.02 0.26 -0.75 4.18 3.67 3k40B1 ILE 290 HB -0.26 0.17 0.13 -0.04 1.89 1.89 3k40B1 ILE 290 HG12 -0.55 0.06 -0.02 -0.04 1.49 0.94 3k40B1 ILE 290 HG13 -0.20 -0.01 -0.10 -0.04 1.21 0.87 3k40B1 ILE 290 HG23 -0.18 0.00 0.04 -0.04 0.93 0.75 3k40B1 ILE 290 HD13 -0.36 -0.03 -0.01 -0.04 0.88 0.45 3k40B1 GLU 291 H -0.02 0.00 -0.23 -0.55 8.60 7.81 3k40B1 GLU 291 HA 0.07 0.07 0.43 -0.75 4.29 4.11 3k40B1 GLU 291 HB2 -0.01 -0.05 -0.00 -0.04 2.09 1.98 3k40B1 GLU 291 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 3k40B1 GLU 291 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 3k40B1 GLU 291 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 3k40B1 SER 292 H 0.02 0.46 -0.36 -0.55 8.46 8.03 3k40B1 SER 292 HA -0.00 0.12 0.44 -0.75 4.49 4.29 3k40B1 SER 292 HB2 0.01 -0.04 -0.10 -0.04 3.95 3.78 3k40B1 SER 292 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 3k40B1 ALA 293 H 0.11 0.39 -0.37 -0.55 8.40 7.99 3k40B1 ALA 293 HA 0.06 -0.01 0.49 -0.75 4.34 4.13 3k40B1 ALA 293 HB3 0.17 0.02 0.02 -0.04 1.41 1.59 3k40B1 ASP 294 H -0.05 0.45 0.42 -0.55 8.40 8.67 3k40B1 ASP 294 HA -0.23 0.14 0.83 -0.75 4.63 4.62 3k40B1 ASP 294 HB2 -1.28 0.02 0.12 -0.04 2.71 1.53 3k40B1 ASP 294 HB3 -1.69 -0.04 0.08 -0.04 2.70 1.01 3k40B1 SER 295 H 0.26 0.42 0.36 -0.55 8.46 8.95 3k40B1 SER 295 HA 0.56 0.31 0.68 -0.75 4.49 5.29 3k40B1 SER 295 HB2 0.66 0.00 0.09 -0.04 3.95 4.66 3k40B1 SER 295 HB3 0.77 0.05 0.08 -0.04 3.93 4.79 3k40B1 PHE 296 H 0.45 0.65 0.37 -0.55 8.34 9.26 3k40B1 PHE 296 HA -0.03 0.09 1.03 -0.75 4.62 4.96 3k40B1 PHE 296 HB2 -0.24 0.06 -0.14 -0.04 3.15 2.79 3k40B1 PHE 296 HB3 -0.17 -0.01 0.02 -0.04 3.06 2.87 3k40B1 PHE 296 HD2 0.06 -0.04 -0.10 -0.04 7.28 7.16 3k40B1 PHE 296 HE2 0.12 -0.01 -0.13 -0.04 7.38 7.33 3k40B1 PHE 296 HZ 0.13 0.02 -0.09 -0.04 7.32 7.33 3k40B1 ASN 297 H -0.66 0.45 0.34 -0.55 8.53 8.11 3k40B1 ASN 297 HA 0.03 0.46 1.11 -0.75 4.76 5.61 3k40B1 ASN 297 HB2 0.22 0.02 -0.22 -0.04 2.88 2.86 3k40B1 ASN 297 HB3 0.04 -0.06 0.08 -0.04 2.79 2.81 3k40B1 ASN 297 HD21 -0.09 -0.19 -0.39 -0.04 7.03 6.32 3k40B1 ASN 297 HD22 -0.04 0.47 -0.36 -0.04 7.74 7.77 3k40B1 PHE 298 H 0.06 0.62 0.31 -0.55 8.34 8.78 3k40B1 PHE 298 HA -0.15 -0.08 0.04 -0.75 4.62 3.67 3k40B1 PHE 298 HB2 -0.11 0.19 0.04 -0.04 3.15 3.23 3k40B1 PHE 298 HB3 -0.19 -0.01 -0.13 -0.04 3.06 2.68 3k40B1 PHE 298 HD2 0.20 0.05 -0.23 -0.04 7.28 7.25 3k40B1 PHE 298 HE2 0.32 0.02 -0.18 -0.04 7.38 7.50 3k40B1 PHE 298 HZ 0.16 0.02 -0.13 -0.04 7.32 7.34 3k40B1 ASN 299 H -0.02 0.77 0.29 -0.55 8.53 9.03 3k40B1 ASN 299 HA -0.50 0.13 1.12 -0.75 4.76 4.77 3k40B1 ASN 299 HB2 -0.17 0.23 0.25 -0.04 2.88 3.15 3k40B1 ASN 299 HB3 -0.78 -0.06 0.10 -0.04 2.79 2.01 3k40B1 ASN 299 HD21 -0.05 -0.33 0.04 -0.04 7.03 6.66 3k40B1 ASN 299 HD22 -0.05 0.17 0.00 -0.04 7.74 7.81 3k40B1 PRO 300 HA 0.06 0.07 0.54 -0.51 4.44 4.59 3k40B1 PRO 300 HB2 -0.07 0.05 -0.07 -0.04 2.28 2.15 3k40B1 PRO 300 HB3 -0.00 0.08 0.03 -0.04 2.02 2.08 3k40B1 PRO 300 HG2 -0.23 -0.01 -0.04 -0.04 2.03 1.71 3k40B1 PRO 300 HG3 -0.39 0.06 -0.02 -0.04 2.03 1.64 3k40B1 PRO 300 HD2 -0.44 0.23 0.14 -0.04 3.68 3.56 3k40B1 PRO 300 HD3 -1.23 0.16 -0.02 -0.04 3.65 2.52 3k40B1 HIS 301 H -0.24 0.23 -0.29 -0.55 8.41 7.56 3k40B1 HIS 301 HA 0.06 0.33 0.39 -0.75 4.63 4.66 3k40B1 HIS 301 HB2 0.13 -0.08 0.02 -0.04 3.26 3.29 3k40B1 HIS 301 HB3 0.04 0.06 -0.12 -0.04 3.20 3.14 3k40B1 HIS 301 HD2 0.05 0.10 0.05 -0.04 6.97 7.13 3k40B1 HIS 301 HE1 -0.01 0.15 0.09 -0.04 7.75 7.94 3k40B1 TRP 303 HA 0.22 -0.01 0.21 -0.75 4.62 4.28 3k40B1 TRP 303 HB2 0.07 -0.02 0.15 -0.04 3.23 3.39 3k40B1 TRP 303 HB3 -0.07 -0.03 0.05 -0.04 3.23 3.15 3k40B1 TRP 303 HD1 0.29 0.01 0.06 -0.04 7.22 7.54 3k40B1 TRP 303 HE1 0.13 0.05 -0.00 -0.04 10.20 10.33 3k40B1 TRP 303 HE3 -0.74 0.14 -0.02 -0.04 7.59 6.93 3k40B1 TRP 303 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.44 3k40B1 TRP 303 HZ3 -0.52 -0.03 0.05 -0.04 7.13 6.59 3k40B1 TRP 303 HH2 -0.23 -0.04 0.03 -0.04 7.19 6.91 3k40B1 MET 304 H 0.18 0.43 0.12 -0.55 8.47 8.66 3k40B1 MET 304 HA -0.08 0.31 1.18 -0.75 4.52 5.18 3k40B1 MET 304 HB2 0.18 -0.02 -0.02 -0.04 2.15 2.25 3k40B1 MET 304 HB3 0.10 -0.10 0.19 -0.04 2.03 2.17 3k40B1 MET 304 HG2 -0.07 -0.03 0.12 -0.04 2.63 2.62 3k40B1 MET 304 HG3 -0.07 0.09 0.04 -0.04 2.56 2.57 3k40B1 MET 304 HE3 0.14 -0.02 -0.01 -0.04 2.10 2.16 3k40B1 LEU 305 H 0.03 0.15 -0.19 -0.55 8.37 7.81 3k40B1 LEU 305 HA -0.10 -0.04 0.10 -0.75 4.35 3.56 3k40B1 LEU 305 HB2 -0.50 0.18 -0.43 -0.04 1.64 0.85 3k40B1 LEU 305 HB3 -0.43 -0.10 0.04 -0.04 1.64 1.12 3k40B1 LEU 305 HG -0.66 0.03 -0.21 -0.04 1.64 0.76 3k40B1 LEU 305 HD13 -1.08 0.00 -0.07 -0.04 0.93 -0.26 3k40B1 LEU 305 HD23 -0.27 -0.01 0.05 -0.04 0.89 0.61 3k40B1 VAL 306 H 0.02 0.37 -0.54 -0.55 8.24 7.53 3k40B1 VAL 306 HA 0.00 0.06 0.72 -0.75 4.13 4.17 3k40B1 VAL 306 HB 0.03 -0.09 -0.27 -0.04 2.12 1.74 3k40B1 VAL 306 HG13 0.02 0.03 -0.30 -0.04 0.97 0.67 3k40B1 VAL 306 HG23 0.02 0.07 -0.16 -0.04 0.95 0.84 3k40B1 ASN 307 H -0.01 0.02 -0.08 -0.55 8.53 7.91 3k40B1 ASN 307 HA 0.01 0.24 0.15 -0.75 4.76 4.41 3k40B1 ASN 307 HB2 -0.12 -0.03 -0.07 -0.04 2.88 2.61 3k40B1 ASN 307 HB3 -0.27 0.11 -0.05 -0.04 2.79 2.55 3k40B1 ASN 307 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 3k40B1 ASN 307 HD22 -0.11 0.08 -0.09 -0.04 7.74 7.58 3k40B1 PHE 308 H 0.08 0.13 0.15 -0.55 8.34 8.15 3k40B1 PHE 308 HA -0.05 -0.12 0.39 -0.75 4.62 4.09 3k40B1 PHE 308 HB2 -0.36 -0.05 0.13 -0.04 3.15 2.82 3k40B1 PHE 308 HB3 -0.39 0.04 0.18 -0.04 3.06 2.84 3k40B1 PHE 308 HD2 -0.09 0.02 -0.13 -0.04 7.28 7.03 3k40B1 PHE 308 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 3k40B1 PHE 308 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 3k40B1 ASP 309 H 0.10 0.08 0.13 -0.55 8.40 8.15 3k40B1 ASP 309 HA 0.19 -0.06 0.49 -0.75 4.63 4.49 3k40B1 ASP 309 HB2 0.16 0.20 0.17 -0.04 2.71 3.20 3k40B1 ASP 309 HB3 0.09 -0.02 0.14 -0.04 2.70 2.87 3k40B1 CYS 310 H 0.86 0.11 -0.04 -0.55 8.50 8.88 3k40B1 CYS 310 HA 0.02 0.14 0.47 -0.75 4.58 4.45 3k40B1 CYS 310 HB2 0.04 0.22 -0.26 -0.04 2.97 2.93 3k40B1 CYS 310 HB3 0.04 -0.05 -0.06 -0.04 2.97 2.87 3k40B1 SER 311 H -0.05 0.69 0.00 -0.55 8.46 8.56 3k40B1 SER 311 HA -0.33 0.15 0.84 -0.75 4.49 4.40 3k40B1 SER 311 HB2 -0.09 -0.06 -0.49 -0.04 3.95 3.27 3k40B1 SER 311 HB3 -0.05 -0.08 -0.43 -0.04 3.93 3.33 3k40B1 ALA 312 H -0.41 0.63 0.30 -0.55 8.40 8.38 3k40B1 ALA 312 HA -0.37 0.10 0.67 -0.75 4.34 3.99 3k40B1 ALA 312 HB3 -0.47 0.01 0.04 -0.04 1.41 0.95 3k40B1 MET 313 H -0.40 0.61 0.43 -0.55 8.47 8.56 3k40B1 MET 313 HA 0.12 0.31 1.17 -0.75 4.52 5.37 3k40B1 MET 313 HB2 0.01 -0.12 -0.10 -0.04 2.15 1.90 3k40B1 MET 313 HB3 -0.02 0.00 0.16 -0.04 2.03 2.13 3k40B1 MET 313 HG2 0.25 0.10 -0.24 -0.04 2.63 2.69 3k40B1 MET 313 HG3 0.28 -0.03 -0.10 -0.04 2.56 2.67 3k40B1 MET 313 HE3 0.19 -0.01 -0.10 -0.04 2.10 2.14 3k40B1 TRP 314 H 0.66 0.61 0.40 -0.55 7.97 9.09 3k40B1 TRP 314 HA 0.24 0.27 1.11 -0.75 4.62 5.48 3k40B1 TRP 314 HB2 0.11 -0.07 0.08 -0.04 3.23 3.31 3k40B1 TRP 314 HB3 0.39 0.13 0.03 -0.04 3.23 3.74 3k40B1 TRP 314 HD1 0.21 0.30 -0.19 -0.04 7.22 7.50 3k40B1 TRP 314 HE1 0.16 0.27 -0.06 -0.04 10.20 10.53 3k40B1 TRP 314 HE3 0.38 0.13 -0.09 -0.04 7.59 7.97 3k40B1 TRP 314 HZ2 0.21 -0.03 -0.15 -0.04 7.44 7.43 3k40B1 TRP 314 HZ3 0.54 -0.01 -0.16 -0.04 7.13 7.45 3k40B1 TRP 314 HH2 0.50 -0.00 -0.18 -0.04 7.19 7.47 3k40B1 LEU 315 H 0.46 0.70 0.40 -0.55 8.37 9.38 3k40B1 LEU 315 HA 0.50 0.27 0.96 -0.75 4.35 5.32 3k40B1 LEU 315 HB2 0.30 -0.02 -0.07 -0.04 1.64 1.80 3k40B1 LEU 315 HB3 0.36 -0.04 -0.10 -0.04 1.64 1.83 3k40B1 LEU 315 HG 0.46 0.06 -0.19 -0.04 1.64 1.93 3k40B1 LEU 315 HD13 0.23 -0.01 -0.19 -0.04 0.93 0.91 3k40B1 LEU 315 HD23 0.57 -0.00 -0.11 -0.04 0.89 1.31 3k40B1 LYS 316 H 0.05 0.57 0.23 -0.55 8.42 8.72 3k40B1 LYS 316 HA -0.22 0.17 0.59 -0.75 4.32 4.10 3k40B1 LYS 316 HB2 -0.21 0.02 0.17 -0.04 1.87 1.80 3k40B1 LYS 316 HB3 -0.18 -0.03 0.04 -0.04 1.79 1.58 3k40B1 LYS 316 HG2 -0.73 -0.08 -0.09 -0.04 1.46 0.52 3k40B1 LYS 316 HG3 -0.84 0.02 -0.05 -0.04 1.46 0.55 3k40B1 LYS 316 HD2 -0.24 0.02 0.06 -0.04 1.69 1.48 3k40B1 LYS 316 HD3 -0.24 -0.08 0.00 -0.04 1.68 1.32 3k40B1 LYS 316 HE2 -0.35 -0.21 -0.01 -0.04 2.99 2.38 3k40B1 LYS 316 HE3 -0.31 0.14 0.01 -0.04 2.99 2.79 3k40B1 ASP 317 H 0.13 0.09 -0.24 -0.55 8.40 7.84 3k40B1 ASP 317 HA 0.10 0.29 0.32 -0.75 4.63 4.58 3k40B1 ASP 317 HB2 0.12 0.09 -0.18 -0.04 2.71 2.70 3k40B1 ASP 317 HB3 0.36 -0.03 0.09 -0.04 2.70 3.09 3k40B1 PRO 318 HA 0.25 0.03 0.24 -0.51 4.44 4.45 3k40B1 PRO 318 HB2 0.10 0.04 -0.10 -0.04 2.28 2.29 3k40B1 PRO 318 HB3 0.15 -0.01 -0.04 -0.04 2.02 2.08 3k40B1 PRO 318 HG2 0.11 0.10 -0.13 -0.04 2.03 2.07 3k40B1 PRO 318 HG3 0.17 -0.02 -0.01 -0.04 2.03 2.12 3k40B1 PRO 318 HD2 0.09 0.20 0.06 -0.04 3.68 3.99 3k40B1 PRO 318 HD3 0.12 0.20 -0.18 -0.04 3.65 3.75 3k40B1 SER 319 H 0.09 0.11 -0.68 -0.55 8.46 7.43 3k40B1 SER 319 HA 0.02 0.17 0.61 -0.75 4.49 4.53 3k40B1 SER 319 HB2 -0.09 0.03 0.06 -0.04 3.95 3.90 3k40B1 SER 319 HB3 -0.03 0.00 -0.03 -0.04 3.93 3.83 3k40B1 TRP 320 H 0.35 0.29 -0.16 -0.55 7.97 7.91 3k40B1 TRP 320 HA 0.11 0.15 0.59 -0.75 4.62 4.72 3k40B1 TRP 320 HB2 0.39 0.08 0.10 -0.04 3.23 3.76 3k40B1 TRP 320 HB3 0.29 -0.03 -0.01 -0.04 3.23 3.44 3k40B1 TRP 320 HD1 0.18 -0.01 0.01 -0.04 7.22 7.36 3k40B1 TRP 320 HE1 0.11 -0.01 -0.03 -0.04 10.20 10.23 3k40B1 TRP 320 HE3 0.09 0.03 0.11 -0.04 7.59 7.77 3k40B1 TRP 320 HZ2 0.09 0.00 -0.01 -0.04 7.44 7.47 3k40B1 TRP 320 HZ3 0.06 0.02 -0.20 -0.04 7.13 6.97 3k40B1 TRP 320 HH2 0.07 0.03 -0.01 -0.04 7.19 7.23 3k40B1 VAL 321 H 0.23 0.06 -0.51 -0.55 8.24 7.47 3k40B1 VAL 321 HA 0.10 0.23 0.59 -0.75 4.13 4.29 3k40B1 VAL 321 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 3k40B1 VAL 321 HG13 0.13 -0.01 -0.18 -0.04 0.97 0.87 3k40B1 VAL 321 HG23 0.10 0.04 0.01 -0.04 0.95 1.05 3k40B1 PRO 349 HA -0.42 -0.03 0.22 -0.51 4.44 3.70 3k40B1 PRO 349 HB2 -0.18 -0.04 0.14 -0.04 2.28 2.16 3k40B1 PRO 349 HB3 -0.46 0.02 0.04 -0.04 2.02 1.58 3k40B1 PRO 349 HG2 -0.07 -0.06 0.07 -0.04 2.03 1.93 3k40B1 PRO 349 HG3 -0.15 0.04 -0.29 -0.04 2.03 1.59 3k40B1 PRO 349 HD2 -0.02 -0.04 0.07 -0.04 3.68 3.65 3k40B1 PRO 349 HD3 -0.07 0.07 1.13 -0.04 3.65 4.74 3k40B1 LEU 350 H 0.37 0.13 0.14 -0.55 8.37 8.48 3k40B1 LEU 350 HA 0.10 0.13 0.69 -0.75 4.35 4.52 3k40B1 LEU 350 HB2 0.13 0.02 0.15 -0.04 1.64 1.90 3k40B1 LEU 350 HB3 0.05 -0.04 0.14 -0.04 1.64 1.75 3k40B1 LEU 350 HG 0.03 -0.03 0.09 -0.04 1.64 1.69 3k40B1 LEU 350 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 3k40B1 LEU 350 HD23 0.02 0.01 0.07 -0.04 0.89 0.95 3k40B1 GLY 351 H 0.05 0.15 0.20 -0.55 8.43 8.29 3k40B1 GLY 351 HA2 0.01 0.02 0.25 -0.51 4.01 3.79 3k40B1 GLY 351 HA3 -0.05 0.03 0.04 -0.51 4.01 3.52 3k40B1 ARG 352 H 0.11 0.16 -0.28 -0.55 8.46 7.90 3k40B1 ARG 352 HA 0.08 0.06 0.50 -0.75 4.34 4.22 3k40B1 ARG 352 HB2 0.09 -0.01 0.12 -0.04 1.90 2.05 3k40B1 ARG 352 HB3 0.08 0.11 0.02 -0.04 1.80 1.98 3k40B1 ARG 352 HG2 0.18 -0.06 0.01 -0.04 1.67 1.77 3k40B1 ARG 352 HG3 0.27 0.02 -0.09 -0.04 1.67 1.83 3k40B1 ARG 352 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 3k40B1 ARG 352 HD3 0.09 0.05 0.07 -0.04 3.22 3.39 3k40B1 ARG 353 H 0.06 0.40 0.28 -0.55 8.46 8.65 3k40B1 ARG 353 HA 0.07 0.06 0.26 -0.75 4.34 3.98 3k40B1 ARG 353 HB2 0.06 0.15 0.07 -0.04 1.90 2.13 3k40B1 ARG 353 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 3k40B1 ARG 353 HG2 0.05 -0.01 -0.10 -0.04 1.67 1.58 3k40B1 ARG 353 HG3 0.06 -0.02 -0.33 -0.04 1.67 1.34 3k40B1 ARG 353 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.17 3k40B1 ARG 353 HD3 0.05 0.00 -0.08 -0.04 3.22 3.14 3k40B1 PHE 354 H 0.11 0.41 -0.54 -0.55 8.34 7.77 3k40B1 PHE 354 HA -0.04 -0.03 0.30 -0.75 4.62 4.09 3k40B1 PHE 354 HB2 -0.04 0.01 -0.11 -0.04 3.15 2.97 3k40B1 PHE 354 HB3 -0.04 0.12 0.15 -0.04 3.06 3.24 3k40B1 PHE 354 HD2 -0.05 0.00 -0.02 -0.04 7.28 7.17 3k40B1 PHE 354 HE2 -0.08 0.05 -0.07 -0.04 7.38 7.24 3k40B1 PHE 354 HZ -0.11 0.03 -0.13 -0.04 7.32 7.07 3k40B1 ARG 355 H 0.10 0.25 -0.22 -0.55 8.46 8.04 3k40B1 ARG 355 HA -0.02 0.16 0.31 -0.75 4.34 4.04 3k40B1 ARG 355 HB2 0.02 -0.06 0.02 -0.04 1.90 1.84 3k40B1 ARG 355 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 3k40B1 ARG 355 HG2 0.03 0.09 0.00 -0.04 1.67 1.75 3k40B1 ARG 355 HG3 0.05 0.01 -0.07 -0.04 1.67 1.62 3k40B1 ARG 355 HD2 0.03 0.07 -0.03 -0.04 3.22 3.24 3k40B1 ARG 355 HD3 0.02 -0.01 -0.15 -0.04 3.22 3.03 3k40B1 ALA 356 H 0.12 0.06 -0.41 -0.55 8.40 7.62 3k40B1 ALA 356 HA -0.02 0.08 0.36 -0.75 4.34 4.01 3k40B1 ALA 356 HB3 0.03 0.03 -0.12 -0.04 1.41 1.30 3k40B1 LEU 357 H -0.39 0.39 -0.30 -0.55 8.37 7.52 3k40B1 LEU 357 HA -0.11 0.03 0.33 -0.75 4.35 3.85 3k40B1 LEU 357 HB2 -1.37 0.03 0.11 -0.04 1.64 0.38 3k40B1 LEU 357 HB3 -0.56 0.07 0.06 -0.04 1.64 1.18 3k40B1 LEU 357 HG -0.66 -0.04 -0.04 -0.04 1.64 0.86 3k40B1 LEU 357 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 3k40B1 LEU 357 HD23 -0.41 0.04 -0.00 -0.04 0.89 0.48 3k40B1 LYS 358 H -0.20 0.29 -0.19 -0.55 8.42 7.77 3k40B1 LYS 358 HA -0.24 0.02 0.39 -0.75 4.32 3.74 3k40B1 LYS 358 HB2 -0.06 -0.07 0.05 -0.04 1.87 1.74 3k40B1 LYS 358 HB3 -0.17 0.01 0.06 -0.04 1.79 1.65 3k40B1 LYS 358 HG2 -0.09 0.05 0.07 -0.04 1.46 1.45 3k40B1 LYS 358 HG3 -0.03 0.00 -0.10 -0.04 1.46 1.28 3k40B1 LYS 358 HD2 -0.06 -0.04 -0.13 -0.04 1.69 1.42 3k40B1 LYS 358 HD3 -0.10 -0.05 -0.06 -0.04 1.68 1.42 3k40B1 LYS 358 HE2 -0.04 -0.09 -0.04 -0.04 2.99 2.78 3k40B1 LYS 358 HE3 -0.01 0.06 -0.19 -0.04 2.99 2.81 3k40B1 LEU 359 H 0.01 0.29 -0.34 -0.55 8.37 7.78 3k40B1 LEU 359 HA 0.09 0.05 0.34 -0.75 4.35 4.07 3k40B1 LEU 359 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 3k40B1 LEU 359 HB3 0.06 0.08 0.10 -0.04 1.64 1.84 3k40B1 LEU 359 HG 0.16 -0.01 -0.14 -0.04 1.64 1.61 3k40B1 LEU 359 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.98 3k40B1 LEU 359 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3k40B1 TRP 360 H 0.26 0.65 -0.10 -0.55 7.97 8.23 3k40B1 TRP 360 HA 0.03 -0.01 0.42 -0.75 4.62 4.31 3k40B1 TRP 360 HB2 -0.09 0.04 0.10 -0.04 3.23 3.24 3k40B1 TRP 360 HB3 0.10 0.16 0.18 -0.04 3.23 3.62 3k40B1 TRP 360 HD1 -0.49 -0.02 0.02 -0.04 7.22 6.69 3k40B1 TRP 360 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 3k40B1 TRP 360 HE3 0.18 0.03 0.01 -0.04 7.59 7.77 3k40B1 TRP 360 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 3k40B1 TRP 360 HZ3 0.18 -0.01 -0.03 -0.04 7.13 7.23 3k40B1 TRP 360 HH2 0.06 0.00 -0.03 -0.04 7.19 7.18 3k40B1 PHE 361 H 0.44 0.58 -0.11 -0.55 8.34 8.70 3k40B1 PHE 361 HA -0.22 0.01 0.30 -0.75 4.62 3.96 3k40B1 PHE 361 HB2 0.01 0.07 0.10 -0.04 3.15 3.29 3k40B1 PHE 361 HB3 -0.02 -0.06 -0.09 -0.04 3.06 2.85 3k40B1 PHE 361 HD2 -0.05 0.04 0.04 -0.04 7.28 7.27 3k40B1 PHE 361 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 3k40B1 PHE 361 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 3k40B1 VAL 362 H 0.21 0.60 -0.22 -0.55 8.24 8.28 3k40B1 VAL 362 HA 0.25 -0.03 0.37 -0.75 4.13 3.96 3k40B1 VAL 362 HB 0.11 0.09 0.09 -0.04 2.12 2.37 3k40B1 VAL 362 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 3k40B1 VAL 362 HG23 0.09 0.00 -0.03 -0.04 0.95 0.98 3k40B1 LEU 363 H 0.23 0.67 -0.04 -0.55 8.37 8.68 3k40B1 LEU 363 HA 0.18 0.01 0.34 -0.75 4.35 4.13 3k40B1 LEU 363 HB2 0.52 0.08 0.14 -0.04 1.64 2.33 3k40B1 LEU 363 HB3 0.44 -0.07 0.01 -0.04 1.64 1.97 3k40B1 LEU 363 HG 0.27 0.19 0.06 -0.04 1.64 2.12 3k40B1 LEU 363 HD13 0.49 -0.03 -0.07 -0.04 0.93 1.28 3k40B1 LEU 363 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.97 3k40B1 ARG 364 H 0.17 0.61 -0.18 -0.55 8.46 8.51 3k40B1 ARG 364 HA 0.08 0.02 0.53 -0.75 4.34 4.22 3k40B1 ARG 364 HB2 -0.21 0.06 0.11 -0.04 1.90 1.81 3k40B1 ARG 364 HB3 -0.13 -0.05 0.00 -0.04 1.80 1.58 3k40B1 ARG 364 HG2 0.26 -0.06 0.01 -0.04 1.67 1.85 3k40B1 ARG 364 HG3 0.15 0.13 0.07 -0.04 1.67 1.98 3k40B1 ARG 364 HD2 -0.75 -0.06 -0.04 -0.04 3.22 2.33 3k40B1 ARG 364 HD3 -1.06 -0.01 -0.08 -0.04 3.22 2.03 3k40B1 LEU 365 H 0.04 0.57 -0.05 -0.55 8.37 8.39 3k40B1 LEU 365 HA -0.08 0.10 0.46 -0.75 4.35 4.07 3k40B1 LEU 365 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 3k40B1 LEU 365 HB3 -0.10 -0.06 0.12 -0.04 1.64 1.55 3k40B1 LEU 365 HG -0.20 0.03 0.05 -0.04 1.64 1.48 3k40B1 LEU 365 HD13 -0.18 -0.04 0.02 -0.04 0.93 0.69 3k40B1 LEU 365 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 3k40B1 TYR 366 H 0.21 0.51 -0.08 -0.55 8.29 8.37 3k40B1 TYR 366 HA -0.01 0.11 0.93 -0.75 4.56 4.83 3k40B1 TYR 366 HB2 -0.00 0.21 0.11 -0.04 3.06 3.34 3k40B1 TYR 366 HB3 -0.03 -0.03 -0.09 -0.04 2.98 2.80 3k40B1 TYR 366 HD2 -0.03 0.00 -0.03 -0.04 7.15 7.06 3k40B1 TYR 366 HE2 -0.05 -0.06 0.02 -0.04 6.85 6.71 3k40B1 GLY 367 H 0.12 0.32 -0.10 -0.55 8.43 8.22 3k40B1 GLY 367 HA2 0.02 0.16 0.45 -0.51 4.01 4.14 3k40B1 GLY 367 HA3 0.01 0.04 0.56 -0.51 4.01 4.11 3k40B1 VAL 368 H -0.02 0.17 0.17 -0.55 8.24 8.01 3k40B1 VAL 368 HA 0.00 0.10 0.40 -0.75 4.13 3.87 3k40B1 VAL 368 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 3k40B1 VAL 368 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 3k40B1 VAL 368 HG23 -0.06 0.02 0.10 -0.04 0.95 0.97 3k40B1 GLU 369 H -0.01 0.10 -0.07 -0.55 8.60 8.08 3k40B1 GLU 369 HA -0.02 0.07 0.38 -0.75 4.29 3.97 3k40B1 GLU 369 HB2 -0.01 0.02 0.11 -0.04 2.09 2.18 3k40B1 GLU 369 HB3 -0.01 0.03 0.02 -0.04 1.99 2.00 3k40B1 GLU 369 HG2 -0.02 0.03 0.06 -0.04 2.34 2.36 3k40B1 GLU 369 HG3 -0.02 -0.06 0.09 -0.04 2.34 2.31 3k40B1 ASN 370 H 0.03 0.25 -0.18 -0.55 8.53 8.09 3k40B1 ASN 370 HA 0.05 0.01 0.49 -0.75 4.76 4.55 3k40B1 ASN 370 HB2 0.14 0.35 0.08 -0.04 2.88 3.41 3k40B1 ASN 370 HB3 0.22 -0.04 0.02 -0.04 2.79 2.95 3k40B1 ASN 370 HD21 -0.02 -0.09 0.07 -0.04 7.03 6.95 3k40B1 ASN 370 HD22 -0.03 0.23 0.18 -0.04 7.74 8.08 3k40B1 LEU 371 H 0.03 0.43 -0.25 -0.55 8.37 8.04 3k40B1 LEU 371 HA -0.12 0.04 0.47 -0.75 4.35 3.99 3k40B1 LEU 371 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 3k40B1 LEU 371 HB3 -0.10 -0.01 0.00 -0.04 1.64 1.49 3k40B1 LEU 371 HG 0.02 0.13 -0.07 -0.04 1.64 1.68 3k40B1 LEU 371 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.76 3k40B1 LEU 371 HD23 -0.41 -0.00 -0.08 -0.04 0.89 0.36 3k40B1 GLN 372 H -0.03 0.57 -0.10 -0.55 8.47 8.37 3k40B1 GLN 372 HA -0.09 0.03 0.43 -0.75 4.36 3.97 3k40B1 GLN 372 HB2 -0.03 0.13 0.21 -0.04 2.15 2.41 3k40B1 GLN 372 HB3 -0.04 -0.10 0.03 -0.04 2.02 1.87 3k40B1 GLN 372 HG2 -0.05 0.02 -0.10 -0.04 2.40 2.22 3k40B1 GLN 372 HG3 -0.04 0.09 0.04 -0.04 2.39 2.44 3k40B1 GLN 372 HE21 -0.04 -0.12 0.10 -0.04 6.97 6.87 3k40B1 GLN 372 HE22 -0.04 0.64 0.30 -0.04 7.69 8.55 3k40B1 ALA 373 H -0.01 0.50 -0.19 -0.55 8.40 8.16 3k40B1 ALA 373 HA -0.03 -0.04 0.35 -0.75 4.34 3.87 3k40B1 ALA 373 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3k40B1 HIS 374 H 0.03 0.42 -0.31 -0.55 8.41 8.00 3k40B1 HIS 374 HA -0.16 0.01 0.46 -0.75 4.63 4.18 3k40B1 HIS 374 HB2 -0.13 0.01 0.15 -0.04 3.26 3.24 3k40B1 HIS 374 HB3 -0.23 0.24 0.24 -0.04 3.20 3.41 3k40B1 HIS 374 HD2 -0.50 0.04 0.02 -0.04 6.97 6.49 3k40B1 HIS 374 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.71 3k40B1 ILE 375 H -0.26 0.49 -0.06 -0.55 8.25 7.88 3k40B1 ILE 375 HA -0.84 0.04 0.48 -0.75 4.18 3.10 3k40B1 ILE 375 HB -0.29 0.13 0.17 -0.04 1.89 1.87 3k40B1 ILE 375 HG12 -0.45 0.19 0.10 -0.04 1.49 1.29 3k40B1 ILE 375 HG13 -0.50 0.05 -0.05 -0.04 1.21 0.66 3k40B1 ILE 375 HG23 -0.60 -0.03 -0.08 -0.04 0.93 0.18 3k40B1 ILE 375 HD13 -1.76 -0.03 -0.12 -0.04 0.88 -1.07 3k40B1 ARG 376 H -0.12 0.60 -0.14 -0.55 8.46 8.25 3k40B1 ARG 376 HA 0.08 -0.03 0.37 -0.75 4.34 4.01 3k40B1 ARG 376 HB2 -0.04 0.13 0.16 -0.04 1.90 2.11 3k40B1 ARG 376 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.70 3k40B1 ARG 376 HG2 0.05 -0.07 0.03 -0.04 1.67 1.64 3k40B1 ARG 376 HG3 0.05 0.03 0.05 -0.04 1.67 1.76 3k40B1 ARG 376 HD2 -0.03 0.06 -0.18 -0.04 3.22 3.04 3k40B1 ARG 376 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3k40B1 ARG 377 H -0.14 0.61 -0.13 -0.55 8.46 8.25 3k40B1 ARG 377 HA -0.32 -0.04 0.39 -0.75 4.34 3.63 3k40B1 ARG 377 HB2 -0.15 0.20 0.21 -0.04 1.90 2.12 3k40B1 ARG 377 HB3 -0.47 -0.03 -0.00 -0.04 1.80 1.25 3k40B1 ARG 377 HG2 -0.14 -0.11 0.06 -0.04 1.67 1.45 3k40B1 ARG 377 HG3 -0.06 0.09 0.09 -0.04 1.67 1.75 3k40B1 ARG 377 HD2 0.15 -0.04 0.03 -0.04 3.22 3.32 3k40B1 ARG 377 HD3 0.07 -0.06 0.02 -0.04 3.22 3.21 3k40B1 HIS 378 H -0.03 0.51 -0.21 -0.55 8.41 8.13 3k40B1 HIS 378 HA 0.05 -0.02 0.36 -0.75 4.63 4.27 3k40B1 HIS 378 HB2 0.36 0.14 0.18 -0.04 3.26 3.90 3k40B1 HIS 378 HB3 0.37 -0.07 0.00 -0.04 3.20 3.46 3k40B1 HIS 378 HD2 0.11 -0.13 -0.15 -0.04 6.97 6.76 3k40B1 HIS 378 HE1 0.35 0.04 -0.28 -0.04 7.75 7.83 3k40B1 CYS 379 H 0.20 0.61 -0.09 -0.55 8.50 8.68 3k40B1 CYS 379 HA 0.19 0.21 0.36 -0.75 4.58 4.58 3k40B1 CYS 379 HB2 0.16 0.08 0.13 -0.04 2.97 3.30 3k40B1 CYS 379 HB3 0.17 -0.06 0.02 -0.04 2.97 3.06 3k40B1 ASN 380 H 0.00 0.63 -0.17 -0.55 8.53 8.44 3k40B1 ASN 380 HA 0.08 -0.02 0.45 -0.75 4.76 4.52 3k40B1 ASN 380 HB2 -0.12 0.14 0.19 -0.04 2.88 3.05 3k40B1 ASN 380 HB3 0.03 -0.09 0.06 -0.04 2.79 2.75 3k40B1 ASN 380 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 3k40B1 ASN 380 HD22 -0.04 -0.02 -0.09 -0.04 7.74 7.56 3k40B1 PHE 381 H -0.05 0.63 -0.11 -0.55 8.34 8.27 3k40B1 PHE 381 HA 0.09 -0.06 0.39 -0.75 4.62 4.29 3k40B1 PHE 381 HB2 0.08 0.18 0.11 -0.04 3.15 3.47 3k40B1 PHE 381 HB3 0.07 -0.08 -0.05 -0.04 3.06 2.97 3k40B1 PHE 381 HD2 0.07 -0.03 -0.11 -0.04 7.28 7.17 3k40B1 PHE 381 HE2 0.16 0.05 -0.13 -0.04 7.38 7.42 3k40B1 PHE 381 HZ 0.13 0.01 -0.02 -0.04 7.32 7.40 3k40B1 ALA 382 H 0.20 0.55 -0.24 -0.55 8.40 8.36 3k40B1 ALA 382 HA 0.11 -0.00 0.33 -0.75 4.34 4.03 3k40B1 ALA 382 HB3 0.10 0.05 -0.01 -0.04 1.41 1.50 3k40B1 LYS 383 H 0.12 0.55 -0.10 -0.55 8.42 8.43 3k40B1 LYS 383 HA 0.07 -0.01 0.45 -0.75 4.32 4.07 3k40B1 LYS 383 HB2 0.09 0.15 0.18 -0.04 1.87 2.25 3k40B1 LYS 383 HB3 0.06 -0.06 -0.02 -0.04 1.79 1.73 3k40B1 LYS 383 HG2 0.07 -0.04 0.03 -0.04 1.46 1.49 3k40B1 LYS 383 HG3 0.10 0.09 0.01 -0.04 1.46 1.61 3k40B1 LYS 383 HD2 0.07 -0.01 0.00 -0.04 1.69 1.71 3k40B1 LYS 383 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 3k40B1 LYS 383 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 3k40B1 LYS 383 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 3k40B1 GLN 384 H 0.14 0.58 -0.17 -0.55 8.47 8.47 3k40B1 GLN 384 HA 0.03 -0.02 0.44 -0.75 4.36 4.06 3k40B1 GLN 384 HB2 0.15 0.02 0.11 -0.04 2.15 2.39 3k40B1 GLN 384 HB3 0.19 0.17 0.20 -0.04 2.02 2.53 3k40B1 GLN 384 HG2 0.06 -0.01 -0.29 -0.04 2.40 2.12 3k40B1 GLN 384 HG3 0.05 -0.04 0.00 -0.04 2.39 2.37 3k40B1 GLN 384 HE21 0.06 0.02 -0.03 -0.04 6.97 6.97 3k40B1 GLN 384 HE22 0.05 -0.04 -0.05 -0.04 7.69 7.61 3k40B1 PHE 385 H 0.22 0.67 -0.04 -0.55 8.34 8.63 3k40B1 PHE 385 HA -0.10 -0.01 0.47 -0.75 4.62 4.22 3k40B1 PHE 385 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 3k40B1 PHE 385 HB3 -0.05 0.14 0.13 -0.04 3.06 3.24 3k40B1 PHE 385 HD2 -0.09 0.02 -0.10 -0.04 7.28 7.07 3k40B1 PHE 385 HE2 -0.37 -0.04 -0.23 -0.04 7.38 6.70 3k40B1 PHE 385 HZ -0.19 0.01 -0.14 -0.04 7.32 6.96 3k40B1 GLY 386 H 0.09 0.69 -0.16 -0.55 8.43 8.50 3k40B1 GLY 386 HA2 -0.14 -0.03 0.35 -0.51 4.01 3.68 3k40B1 GLY 386 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 3k40B1 ASP 387 H -0.11 0.62 -0.14 -0.55 8.40 8.23 3k40B1 ASP 387 HA -0.16 -0.03 0.41 -0.75 4.63 4.10 3k40B1 ASP 387 HB2 -0.10 0.17 0.19 -0.04 2.71 2.93 3k40B1 ASP 387 HB3 -0.11 -0.06 -0.01 -0.04 2.70 2.48 3k40B1 LEU 388 H -0.38 0.52 -0.14 -0.55 8.37 7.82 3k40B1 LEU 388 HA -0.47 -0.01 0.43 -0.75 4.35 3.54 3k40B1 LEU 388 HB2 -0.83 0.15 0.15 -0.04 1.64 1.07 3k40B1 LEU 388 HB3 -1.00 -0.06 -0.01 -0.04 1.64 0.53 3k40B1 LEU 388 HG -0.20 0.13 0.03 -0.04 1.64 1.56 3k40B1 LEU 388 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.71 3k40B1 LEU 388 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 3k40B1 CYS 389 H -1.11 0.54 -0.20 -0.55 8.50 7.18 3k40B1 CYS 389 HA -2.92 -0.01 0.38 -0.75 4.58 1.28 3k40B1 CYS 389 HB2 -1.44 -0.01 0.02 -0.04 2.97 1.50 3k40B1 CYS 389 HB3 -0.65 0.14 0.15 -0.04 2.97 2.56 3k40B1 VAL 390 H -0.40 0.59 -0.02 -0.55 8.24 7.86 3k40B1 VAL 390 HA -0.09 0.11 0.23 -0.75 4.13 3.62 3k40B1 VAL 390 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 3k40B1 VAL 390 HG13 -0.08 -0.00 0.02 -0.04 0.97 0.87 3k40B1 VAL 390 HG23 -0.13 0.04 0.02 -0.04 0.95 0.84 3k40B1 ALA 391 H -0.29 0.39 -0.38 -0.55 8.40 7.58 3k40B1 ALA 391 HA -0.07 -0.03 0.43 -0.75 4.34 3.91 3k40B1 ALA 391 HB3 -0.15 0.03 0.07 -0.04 1.41 1.32 3k40B1 ASP 392 H -0.13 0.52 -0.45 -0.55 8.40 7.78 3k40B1 ASP 392 HA 0.12 0.02 0.83 -0.75 4.63 4.85 3k40B1 ASP 392 HB2 0.32 0.05 0.10 -0.04 2.71 3.14 3k40B1 ASP 392 HB3 0.45 0.13 0.23 -0.04 2.70 3.47 3k40B1 SER 393 H 0.08 0.16 0.12 -0.55 8.46 8.27 3k40B1 SER 393 HA 0.06 0.26 0.40 -0.75 4.49 4.46 3k40B1 SER 393 HB2 0.03 -0.01 0.16 -0.04 3.95 4.08 3k40B1 SER 393 HB3 0.03 0.04 0.11 -0.04 3.93 4.08 3k40B1 ARG 394 H 0.15 0.02 -0.44 -0.55 8.46 7.63 3k40B1 ARG 394 HA -0.04 0.10 0.62 -0.75 4.34 4.27 3k40B1 ARG 394 HB2 -0.05 0.01 -0.01 -0.04 1.90 1.80 3k40B1 ARG 394 HB3 -0.28 -0.01 0.08 -0.04 1.80 1.55 3k40B1 ARG 394 HG2 -0.03 0.02 0.02 -0.04 1.67 1.64 3k40B1 ARG 394 HG3 0.04 -0.07 -0.00 -0.04 1.67 1.60 3k40B1 ARG 394 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.13 3k40B1 ARG 394 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3k40B1 PHE 395 H 0.28 0.52 -0.16 -0.55 8.34 8.43 3k40B1 PHE 395 HA 0.15 0.10 1.02 -0.75 4.62 5.13 3k40B1 PHE 395 HB2 0.13 0.30 0.04 -0.04 3.15 3.58 3k40B1 PHE 395 HB3 0.23 -0.05 -0.07 -0.04 3.06 3.13 3k40B1 PHE 395 HD2 0.40 0.01 -0.25 -0.04 7.28 7.39 3k40B1 PHE 395 HE2 0.23 -0.04 -0.13 -0.04 7.38 7.40 3k40B1 PHE 395 HZ 0.02 0.02 -0.15 -0.04 7.32 7.18 3k40B1 GLU 396 H 0.32 0.57 0.31 -0.55 8.60 9.25 3k40B1 GLU 396 HA 0.11 0.13 0.72 -0.75 4.29 4.48 3k40B1 GLU 396 HB2 0.07 0.05 0.05 -0.04 2.09 2.22 3k40B1 GLU 396 HB3 0.08 0.04 -0.11 -0.04 1.99 1.96 3k40B1 GLU 396 HG2 0.13 0.06 -0.12 -0.04 2.34 2.37 3k40B1 GLU 396 HG3 0.12 -0.02 -0.27 -0.04 2.34 2.13 3k40B1 LEU 397 H 0.06 0.11 0.14 -0.55 8.37 8.14 3k40B1 LEU 397 HA 0.14 0.16 0.92 -0.75 4.35 4.82 3k40B1 LEU 397 HB2 0.03 -0.07 0.10 -0.04 1.64 1.66 3k40B1 LEU 397 HB3 0.03 0.15 0.15 -0.04 1.64 1.93 3k40B1 LEU 397 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 3k40B1 LEU 397 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 3k40B1 LEU 397 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 3k40B1 ALA 398 H -0.02 0.63 0.10 -0.55 8.40 8.56 3k40B1 ALA 398 HA -0.03 0.16 0.69 -0.75 4.34 4.40 3k40B1 ALA 398 HB3 -0.39 -0.01 -0.19 -0.04 1.41 0.78 3k40B1 ALA 399 H -0.05 0.31 0.03 -0.55 8.40 8.15 3k40B1 ALA 399 HA 0.01 0.03 0.39 -0.75 4.34 4.01 3k40B1 ALA 399 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 3k40B1 GLU 400 H 0.03 0.06 0.08 -0.55 8.60 8.23 3k40B1 GLU 400 HA 0.04 0.03 0.49 -0.75 4.29 4.09 3k40B1 GLU 400 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 3k40B1 GLU 400 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 3k40B1 GLU 400 HG2 0.09 -0.08 0.03 -0.04 2.34 2.34 3k40B1 GLU 400 HG3 0.11 0.11 -0.31 -0.04 2.34 2.21 3k40B1 ILE 401 H 0.06 0.04 0.21 -0.55 8.25 8.01 3k40B1 ILE 401 HA 0.08 0.19 0.69 -0.75 4.18 4.38 3k40B1 ILE 401 HB 0.07 -0.09 0.14 -0.04 1.89 1.98 3k40B1 ILE 401 HG12 0.07 0.03 0.11 -0.04 1.49 1.66 3k40B1 ILE 401 HG13 0.05 -0.05 0.16 -0.04 1.21 1.33 3k40B1 ILE 401 HG23 0.09 0.05 -0.22 -0.04 0.93 0.80 3k40B1 ILE 401 HD13 0.03 0.00 0.05 -0.04 0.88 0.92 3k40B1 ASN 402 H 0.12 0.45 0.27 -0.55 8.53 8.83 3k40B1 ASN 402 HA 0.16 0.08 0.81 -0.75 4.76 5.05 3k40B1 ASN 402 HB2 0.22 0.16 0.11 -0.04 2.88 3.33 3k40B1 ASN 402 HB3 0.39 -0.09 0.03 -0.04 2.79 3.07 3k40B1 ASN 402 HD21 0.24 -0.14 -0.04 -0.04 7.03 7.04 3k40B1 ASN 402 HD22 0.23 0.13 -0.13 -0.04 7.74 7.93 3k40B1 MET 403 H 0.12 0.11 0.14 -0.55 8.47 8.29 3k40B1 MET 403 HA 0.13 0.03 0.36 -0.75 4.52 4.29 3k40B1 MET 403 HB2 0.19 0.16 -0.10 -0.04 2.15 2.36 3k40B1 MET 403 HB3 -0.15 -0.03 0.19 -0.04 2.03 2.00 3k40B1 MET 403 HG2 0.33 -0.01 -0.07 -0.04 2.63 2.84 3k40B1 MET 403 HG3 0.17 -0.05 0.01 -0.04 2.56 2.64 3k40B1 MET 403 HE3 -0.00 0.02 0.01 -0.04 2.10 2.09 3k40B1 GLY 404 H -0.14 0.10 0.17 -0.55 8.43 8.00 3k40B1 GLY 404 HA2 0.08 0.21 0.55 -0.51 4.01 4.34 3k40B1 GLY 404 HA3 -0.12 0.02 0.38 -0.51 4.01 3.78 3k40B1 LEU 405 H 0.07 0.51 -0.30 -0.55 8.37 8.11 3k40B1 LEU 405 HA -0.04 0.30 1.12 -0.75 4.35 4.96 3k40B1 LEU 405 HB2 0.02 -0.05 -0.14 -0.04 1.64 1.43 3k40B1 LEU 405 HB3 0.09 0.07 0.02 -0.04 1.64 1.78 3k40B1 LEU 405 HG 0.03 -0.06 -0.56 -0.04 1.64 1.00 3k40B1 LEU 405 HD13 -0.10 0.04 -0.24 -0.04 0.93 0.59 3k40B1 LEU 405 HD23 0.02 0.04 -0.39 -0.04 0.89 0.53 3k40B1 VAL 406 H -0.04 0.80 0.30 -0.55 8.24 8.75 3k40B1 VAL 406 HA 0.09 0.11 0.86 -0.75 4.13 4.43 3k40B1 VAL 406 HB 0.06 -0.02 0.13 -0.04 2.12 2.24 3k40B1 VAL 406 HG13 0.24 -0.01 -0.16 -0.04 0.97 1.00 3k40B1 VAL 406 HG23 0.12 -0.01 -0.10 -0.04 0.95 0.92 3k40B1 CYS 407 H 0.06 0.22 0.10 -0.55 8.50 8.33 3k40B1 CYS 407 HA 0.12 0.39 0.96 -0.75 4.58 5.29 3k40B1 CYS 407 HB2 -0.23 -0.11 0.06 -0.04 2.97 2.64 3k40B1 CYS 407 HB3 -0.89 0.01 -0.10 -0.04 2.97 1.95 3k40B1 PHE 408 H -0.06 0.82 0.37 -0.55 8.34 8.91 3k40B1 PHE 408 HA 0.08 0.07 0.91 -0.75 4.62 4.93 3k40B1 PHE 408 HB2 0.18 0.08 0.01 -0.04 3.15 3.38 3k40B1 PHE 408 HB3 0.12 -0.02 -0.33 -0.04 3.06 2.79 3k40B1 PHE 408 HD2 0.27 0.01 -0.31 -0.04 7.28 7.21 3k40B1 PHE 408 HE2 0.12 -0.00 -0.23 -0.04 7.38 7.22 3k40B1 PHE 408 HZ 0.16 0.02 -0.16 -0.04 7.32 7.30 3k40B1 ARG 409 H 0.39 0.65 0.32 -0.55 8.46 9.27 3k40B1 ARG 409 HA 0.15 0.00 0.57 -0.75 4.34 4.31 3k40B1 ARG 409 HB2 0.15 0.05 0.13 -0.04 1.90 2.19 3k40B1 ARG 409 HB3 0.15 -0.01 0.00 -0.04 1.80 1.90 3k40B1 ARG 409 HG2 0.15 -0.05 -0.18 -0.04 1.67 1.55 3k40B1 ARG 409 HG3 0.13 0.11 -0.35 -0.04 1.67 1.51 3k40B1 ARG 409 HD2 0.18 -0.05 -0.17 -0.04 3.22 3.14 3k40B1 ARG 409 HD3 0.12 -0.05 -0.12 -0.04 3.22 3.13 3k40B1 LEU 410 H 0.15 0.06 0.10 -0.55 8.37 8.13 3k40B1 LEU 410 HA -0.40 0.15 0.74 -0.75 4.35 4.09 3k40B1 LEU 410 HB2 -0.04 -0.12 0.04 -0.04 1.64 1.47 3k40B1 LEU 410 HB3 -0.16 0.20 -0.04 -0.04 1.64 1.59 3k40B1 LEU 410 HG -0.21 -0.07 -0.01 -0.04 1.64 1.31 3k40B1 LEU 410 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 3k40B1 LEU 410 HD23 -0.88 0.02 -0.04 -0.04 0.89 -0.05 3k40B1 LYS 411 H -0.08 0.59 0.31 -0.55 8.42 8.68 3k40B1 LYS 411 HA 0.03 -0.00 0.54 -0.75 4.32 4.13 3k40B1 LYS 411 HB2 -0.03 0.05 0.12 -0.04 1.87 1.96 3k40B1 LYS 411 HB3 0.00 -0.08 0.01 -0.04 1.79 1.68 3k40B1 LYS 411 HG2 0.03 -0.07 -0.05 -0.04 1.46 1.33 3k40B1 LYS 411 HG3 0.03 -0.00 -0.21 -0.04 1.46 1.24 3k40B1 LYS 411 HD2 0.00 0.11 -0.02 -0.04 1.69 1.75 3k40B1 LYS 411 HD3 0.01 -0.12 -0.01 -0.04 1.68 1.52 3k40B1 LYS 411 HE2 0.04 -0.14 -0.07 -0.04 2.99 2.78 3k40B1 LYS 411 HE3 0.06 0.25 -0.27 -0.04 2.99 2.99 3k40B1 GLY 412 H 0.02 0.14 0.19 -0.55 8.43 8.23 3k40B1 GLY 412 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 3k40B1 GLY 412 HA3 -0.01 0.17 0.82 -0.51 4.01 4.49 3k40B1 SER 413 H -0.01 0.12 0.14 -0.55 8.46 8.17 3k40B1 SER 413 HA 0.01 0.14 0.36 -0.75 4.49 4.24 3k40B1 SER 413 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.97 3k40B1 SER 413 HB3 -0.01 0.12 0.15 -0.04 3.93 4.15 3k40B1 ASN 414 H 0.01 0.21 0.24 -0.55 8.53 8.44 3k40B1 ASN 414 HA 0.05 0.20 0.65 -0.75 4.76 4.90 3k40B1 ASN 414 HB2 -0.05 -0.02 0.16 -0.04 2.88 2.93 3k40B1 ASN 414 HB3 -0.11 0.01 0.05 -0.04 2.79 2.70 3k40B1 ASN 414 HD21 0.06 0.64 0.12 -0.04 7.03 7.81 3k40B1 ASN 414 HD22 0.02 -0.06 0.07 -0.04 7.74 7.73 3k40B1 GLU 415 H -0.07 0.09 -0.12 -0.55 8.60 7.96 3k40B1 GLU 415 HA -0.17 0.09 0.29 -0.75 4.29 3.74 3k40B1 GLU 415 HB2 -0.06 0.09 -0.07 -0.04 2.09 2.00 3k40B1 GLU 415 HB3 -0.08 0.06 0.07 -0.04 1.99 2.00 3k40B1 GLU 415 HG2 -0.04 -0.10 0.09 -0.04 2.34 2.25 3k40B1 GLU 415 HG3 -0.04 0.09 0.04 -0.04 2.34 2.39 3k40B1 ARG 416 H -0.05 0.09 -0.24 -0.55 8.46 7.72 3k40B1 ARG 416 HA -0.04 0.11 0.52 -0.75 4.34 4.17 3k40B1 ARG 416 HB2 -0.03 0.08 0.09 -0.04 1.90 2.00 3k40B1 ARG 416 HB3 -0.03 -0.08 0.10 -0.04 1.80 1.75 3k40B1 ARG 416 HG2 -0.01 0.25 -0.01 -0.04 1.67 1.85 3k40B1 ARG 416 HG3 -0.02 0.02 -0.31 -0.04 1.67 1.32 3k40B1 ARG 416 HD2 -0.02 -0.37 0.10 -0.04 3.22 2.89 3k40B1 ARG 416 HD3 -0.04 0.27 -0.11 -0.04 3.22 3.30 3k40B1 ASN 417 H -0.02 0.33 -0.32 -0.55 8.53 7.97 3k40B1 ASN 417 HA 0.07 0.03 0.64 -0.75 4.76 4.75 3k40B1 ASN 417 HB2 0.13 0.10 0.19 -0.04 2.88 3.26 3k40B1 ASN 417 HB3 0.33 -0.04 -0.03 -0.04 2.79 3.01 3k40B1 ASN 417 HD21 0.07 0.56 -0.04 -0.04 7.03 7.58 3k40B1 ASN 417 HD22 0.08 0.10 -0.12 -0.04 7.74 7.77 3k40B1 GLU 418 H -0.28 0.55 -0.03 -0.55 8.60 8.30 3k40B1 GLU 418 HA -0.12 0.04 0.50 -0.75 4.29 3.96 3k40B1 GLU 418 HB2 -0.24 0.10 0.11 -0.04 2.09 2.02 3k40B1 GLU 418 HB3 -0.22 -0.01 0.00 -0.04 1.99 1.72 3k40B1 GLU 418 HG2 -1.36 -0.02 -0.01 -0.04 2.34 0.92 3k40B1 GLU 418 HG3 -1.02 0.20 -0.00 -0.04 2.34 1.48 3k40B1 ALA 419 H -0.07 0.43 -0.23 -0.55 8.40 7.98 3k40B1 ALA 419 HA -0.03 0.02 0.42 -0.75 4.34 3.99 3k40B1 ALA 419 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 3k40B1 LEU 420 H 0.01 0.40 -0.24 -0.55 8.37 7.99 3k40B1 LEU 420 HA 0.02 0.04 0.32 -0.75 4.35 3.98 3k40B1 LEU 420 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 3k40B1 LEU 420 HB3 0.08 0.08 0.19 -0.04 1.64 1.95 3k40B1 LEU 420 HG 0.10 -0.01 -0.25 -0.04 1.64 1.44 3k40B1 LEU 420 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 3k40B1 LEU 420 HD23 0.29 -0.01 -0.04 -0.04 0.89 1.09 3k40B1 LEU 421 H 0.05 0.64 -0.11 -0.55 8.37 8.41 3k40B1 LEU 421 HA -0.01 -0.01 0.39 -0.75 4.35 3.97 3k40B1 LEU 421 HB2 0.04 -0.02 0.05 -0.04 1.64 1.68 3k40B1 LEU 421 HB3 0.09 0.08 0.12 -0.04 1.64 1.88 3k40B1 LEU 421 HG -0.07 -0.02 -0.22 -0.04 1.64 1.29 3k40B1 LEU 421 HD13 -0.15 0.04 -0.22 -0.04 0.93 0.56 3k40B1 LEU 421 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 3k40B1 LYS 422 H -0.00 0.50 -0.22 -0.55 8.42 8.15 3k40B1 LYS 422 HA -0.02 0.00 0.43 -0.75 4.32 3.98 3k40B1 LYS 422 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 3k40B1 LYS 422 HB3 -0.02 0.11 0.14 -0.04 1.79 1.99 3k40B1 LYS 422 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.31 3k40B1 LYS 422 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 3k40B1 LYS 422 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3k40B1 LYS 422 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3k40B1 LYS 422 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3k40B1 LYS 422 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.93 3k40B1 ARG 423 H -0.01 0.58 -0.17 -0.55 8.46 8.31 3k40B1 ARG 423 HA -0.02 0.00 0.39 -0.75 4.34 3.96 3k40B1 ARG 423 HB2 -0.00 0.10 0.19 -0.04 1.90 2.15 3k40B1 ARG 423 HB3 -0.01 -0.05 -0.00 -0.04 1.80 1.70 3k40B1 ARG 423 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.56 3k40B1 ARG 423 HG3 -0.01 0.22 0.06 -0.04 1.67 1.89 3k40B1 ARG 423 HD2 -0.01 -0.06 -0.08 -0.04 3.22 3.03 3k40B1 ARG 423 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 3k40B1 ILE 424 H -0.02 0.68 -0.01 -0.55 8.25 8.35 3k40B1 ILE 424 HA -0.02 -0.01 0.43 -0.75 4.18 3.82 3k40B1 ILE 424 HB -0.03 0.07 0.14 -0.04 1.89 2.03 3k40B1 ILE 424 HG12 -0.03 -0.01 -0.00 -0.04 1.49 1.41 3k40B1 ILE 424 HG13 0.00 0.10 0.06 -0.04 1.21 1.33 3k40B1 ILE 424 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 3k40B1 ILE 424 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 3k40B1 ASN 425 H -0.07 0.63 -0.02 -0.55 8.53 8.53 3k40B1 ASN 425 HA -0.07 0.11 0.56 -0.75 4.76 4.61 3k40B1 ASN 425 HB2 -0.07 0.06 0.19 -0.04 2.88 3.02 3k40B1 ASN 425 HB3 -0.03 -0.03 0.12 -0.04 2.79 2.81 3k40B1 ASN 425 HD21 -0.49 0.40 0.19 -0.04 7.03 7.09 3k40B1 ASN 425 HD22 -0.16 -0.08 0.06 -0.04 7.74 7.52 3k40B1 GLY 426 H -0.03 0.53 -0.23 -0.55 8.43 8.15 3k40B1 GLY 426 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 3k40B1 GLY 426 HA3 -0.03 0.00 0.33 -0.51 4.01 3.80 3k40B1 ARG 427 H -0.05 0.40 -0.29 -0.55 8.46 7.97 3k40B1 ARG 427 HA -0.10 0.02 0.48 -0.75 4.34 3.99 3k40B1 ARG 427 HB2 -0.04 0.19 0.23 -0.04 1.90 2.24 3k40B1 ARG 427 HB3 -0.06 -0.13 0.05 -0.04 1.80 1.62 3k40B1 ARG 427 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 3k40B1 ARG 427 HG3 -0.02 0.19 0.05 -0.04 1.67 1.84 3k40B1 ARG 427 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.07 3k40B1 ARG 427 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 3k40B1 GLY 428 H -0.09 0.38 -0.18 -0.55 8.43 8.00 3k40B1 GLY 428 HA2 -0.05 0.08 0.22 -0.51 4.01 3.75 3k40B1 GLY 428 HA3 -0.13 0.06 0.25 -0.51 4.01 3.68 3k40B1 HIS 429 H -0.09 0.06 -0.17 -0.55 8.41 7.67 3k40B1 HIS 429 HA 0.10 0.19 0.96 -0.75 4.63 5.13 3k40B1 HIS 429 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.20 3k40B1 HIS 429 HB3 0.17 -0.04 0.01 -0.04 3.20 3.30 3k40B1 HIS 429 HD2 -0.04 -0.04 -0.03 -0.04 6.97 6.82 3k40B1 HIS 429 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 3k40B1 ILE 430 H 0.09 0.14 0.13 -0.55 8.25 8.06 3k40B1 ILE 430 HA 0.11 0.29 0.65 -0.75 4.18 4.47 3k40B1 ILE 430 HB 0.17 0.09 0.14 -0.04 1.89 2.24 3k40B1 ILE 430 HG12 0.04 -0.08 -0.07 -0.04 1.49 1.34 3k40B1 ILE 430 HG13 0.03 -0.01 -0.42 -0.04 1.21 0.78 3k40B1 ILE 430 HG23 0.24 -0.04 -0.12 -0.04 0.93 0.97 3k40B1 ILE 430 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 3k40B1 HIS 431 H -0.05 0.53 0.34 -0.55 8.41 8.68 3k40B1 HIS 431 HA -0.19 0.15 0.82 -0.75 4.63 4.65 3k40B1 HIS 431 HB2 -0.50 0.09 -0.04 -0.04 3.26 2.78 3k40B1 HIS 431 HB3 -1.32 -0.16 0.13 -0.04 3.20 1.80 3k40B1 HIS 431 HD2 -0.63 0.07 -0.48 -0.04 6.97 5.88 3k40B1 HIS 431 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.64 3k40B1 LEU 432 H -0.51 0.18 0.17 -0.55 8.37 7.66 3k40B1 LEU 432 HA -0.15 0.32 0.92 -0.75 4.35 4.69 3k40B1 LEU 432 HB2 -0.15 -0.08 0.01 -0.04 1.64 1.37 3k40B1 LEU 432 HB3 -0.13 0.11 0.18 -0.04 1.64 1.77 3k40B1 LEU 432 HG 0.01 -0.08 -0.31 -0.04 1.64 1.22 3k40B1 LEU 432 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 3k40B1 LEU 432 HD23 -0.06 0.06 0.09 -0.04 0.89 0.94 3k40B1 VAL 433 H -0.26 0.42 0.32 -0.55 8.24 8.17 3k40B1 VAL 433 HA -0.27 0.18 0.97 -0.75 4.13 4.26 3k40B1 VAL 433 HB -0.79 0.04 0.09 -0.04 2.12 1.43 3k40B1 VAL 433 HG13 -0.17 0.01 -0.14 -0.04 0.97 0.63 3k40B1 VAL 433 HG23 -0.88 0.00 -0.13 -0.04 0.95 -0.10 3k40B1 PRO 434 HA -0.45 0.27 0.99 -0.51 4.44 4.74 3k40B1 PRO 434 HB2 -0.47 -0.01 0.04 -0.04 2.28 1.80 3k40B1 PRO 434 HB3 -0.21 0.01 0.07 -0.04 2.02 1.85 3k40B1 PRO 434 HG2 -0.02 -0.02 0.04 -0.04 2.03 2.00 3k40B1 PRO 434 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 3k40B1 PRO 434 HD2 -0.06 0.07 0.28 -0.04 3.68 3.93 3k40B1 PRO 434 HD3 -0.12 0.21 0.23 -0.04 3.65 3.92 3k40B1 ALA 435 H -0.89 0.70 0.42 -0.55 8.40 8.08 3k40B1 ALA 435 HA -0.31 0.06 0.36 -0.75 4.34 3.70 3k40B1 ALA 435 HB3 -0.49 0.02 0.01 -0.04 1.41 0.90 3k40B1 LYS 436 H -0.31 0.23 0.12 -0.55 8.42 7.91 3k40B1 LYS 436 HA -0.29 0.44 0.88 -0.75 4.32 4.61 3k40B1 LYS 436 HB2 -0.08 0.02 -0.27 -0.04 1.87 1.49 3k40B1 LYS 436 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.63 3k40B1 LYS 436 HG2 0.02 -0.18 -0.35 -0.04 1.46 0.91 3k40B1 LYS 436 HG3 0.05 0.07 -0.63 -0.04 1.46 0.91 3k40B1 LYS 436 HD2 0.13 0.05 -0.13 -0.04 1.69 1.70 3k40B1 LYS 436 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.56 3k40B1 LYS 436 HE2 0.05 -0.13 -0.10 -0.04 2.99 2.77 3k40B1 LYS 436 HE3 0.09 0.02 -0.24 -0.04 2.99 2.82 3k40B1 ILE 437 H 0.12 0.69 0.13 -0.55 8.25 8.64 3k40B1 ILE 437 HA 0.02 0.11 0.85 -0.75 4.18 4.40 3k40B1 ILE 437 HB 0.14 0.11 0.11 -0.04 1.89 2.20 3k40B1 ILE 437 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.36 3k40B1 ILE 437 HG13 0.26 0.01 -0.36 -0.04 1.21 1.08 3k40B1 ILE 437 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3k40B1 ILE 437 HD13 -0.47 -0.01 -0.14 -0.04 0.88 0.22 3k40B1 LYS 438 H 0.03 0.16 0.02 -0.55 8.42 8.08 3k40B1 LYS 438 HA 0.04 0.02 0.34 -0.75 4.32 3.96 3k40B1 LYS 438 HB2 0.08 0.08 -0.07 -0.04 1.87 1.93 3k40B1 LYS 438 HB3 0.06 0.06 0.10 -0.04 1.79 1.96 3k40B1 LYS 438 HG2 0.05 0.05 0.04 -0.04 1.46 1.55 3k40B1 LYS 438 HG3 0.05 -0.07 0.02 -0.04 1.46 1.42 3k40B1 LYS 438 HD2 0.07 0.06 -0.00 -0.04 1.69 1.77 3k40B1 LYS 438 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 3k40B1 LYS 438 HE2 0.12 -0.08 -0.08 -0.04 2.99 2.91 3k40B1 LYS 438 HE3 0.12 0.06 -0.16 -0.04 2.99 2.98 3k40B1 ASP 439 H 0.04 0.07 -0.12 -0.55 8.40 7.84 3k40B1 ASP 439 HA 0.05 -0.02 0.20 -0.75 4.63 4.10 3k40B1 ASP 439 HB2 0.03 -0.05 -0.07 -0.04 2.71 2.58 3k40B1 ASP 439 HB3 0.04 0.15 -0.02 -0.04 2.70 2.83 3k40B1 VAL 440 H 0.10 0.39 -0.71 -0.55 8.24 7.47 3k40B1 VAL 440 HA 0.13 0.15 0.95 -0.75 4.13 4.61 3k40B1 VAL 440 HB 0.20 0.01 0.19 -0.04 2.12 2.48 3k40B1 VAL 440 HG13 0.21 0.01 -0.12 -0.04 0.97 1.02 3k40B1 VAL 440 HG23 0.11 0.04 0.01 -0.04 0.95 1.06 3k40B1 TYR 441 H 0.21 0.13 0.04 -0.55 8.29 8.12 3k40B1 TYR 441 HA -0.15 0.18 0.81 -0.75 4.56 4.64 3k40B1 TYR 441 HB2 -0.05 -0.07 0.03 -0.04 3.06 2.93 3k40B1 TYR 441 HB3 -0.01 -0.08 0.18 -0.04 2.98 3.02 3k40B1 TYR 441 HD2 -0.06 -0.05 -0.19 -0.04 7.15 6.81 3k40B1 TYR 441 HE2 -0.07 0.03 -0.28 -0.04 6.85 6.48 3k40B1 PHE 442 H -0.96 0.76 0.44 -0.55 8.34 8.03 3k40B1 PHE 442 HA -0.13 0.11 0.75 -0.75 4.62 4.60 3k40B1 PHE 442 HB2 -0.13 0.12 -0.00 -0.04 3.15 3.10 3k40B1 PHE 442 HB3 -0.04 0.03 -0.31 -0.04 3.06 2.70 3k40B1 PHE 442 HD2 -0.10 0.13 -0.39 -0.04 7.28 6.87 3k40B1 PHE 442 HE2 -0.09 0.05 -0.17 -0.04 7.38 7.12 3k40B1 PHE 442 HZ -0.11 -0.10 -0.32 -0.04 7.32 6.75 3k40B1 LEU 443 H -0.24 0.74 0.44 -0.55 8.37 8.76 3k40B1 LEU 443 HA -0.33 0.15 0.97 -0.75 4.35 4.39 3k40B1 LEU 443 HB2 -1.22 -0.02 0.00 -0.04 1.64 0.36 3k40B1 LEU 443 HB3 -0.32 0.05 0.05 -0.04 1.64 1.38 3k40B1 LEU 443 HG -0.37 -0.01 0.01 -0.04 1.64 1.23 3k40B1 LEU 443 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.78 3k40B1 LEU 443 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 3k40B1 ARG 444 H -0.21 0.75 0.41 -0.55 8.46 8.87 3k40B1 ARG 444 HA 0.05 0.28 1.15 -0.75 4.34 5.06 3k40B1 ARG 444 HB2 -0.23 0.04 0.09 -0.04 1.90 1.75 3k40B1 ARG 444 HB3 -0.14 -0.00 -0.12 -0.04 1.80 1.49 3k40B1 ARG 444 HG2 0.13 0.01 -0.11 -0.04 1.67 1.66 3k40B1 ARG 444 HG3 0.09 -0.11 -0.33 -0.04 1.67 1.28 3k40B1 ARG 444 HD2 0.01 -0.11 -0.14 -0.04 3.22 2.94 3k40B1 ARG 444 HD3 -0.20 -0.03 -0.17 -0.04 3.22 2.78 3k40B1 MET 445 H 0.05 0.77 0.28 -0.55 8.47 9.02 3k40B1 MET 445 HA -0.30 0.18 0.82 -0.75 4.52 4.46 3k40B1 MET 445 HB2 -0.40 -0.02 0.01 -0.04 2.15 1.71 3k40B1 MET 445 HB3 -0.72 -0.08 0.20 -0.04 2.03 1.39 3k40B1 MET 445 HG2 -1.35 0.08 0.01 -0.04 2.63 1.33 3k40B1 MET 445 HG3 -1.68 -0.05 -0.05 -0.04 2.56 0.73 3k40B1 MET 445 HE3 -0.52 -0.02 -0.11 -0.04 2.10 1.41 3k40B1 ALA 446 H -0.12 0.28 -0.02 -0.55 8.40 7.99 3k40B1 ALA 446 HA -0.11 0.32 1.08 -0.75 4.34 4.88 3k40B1 ALA 446 HB3 -0.13 0.03 -0.10 -0.04 1.41 1.17 3k40B1 ILE 447 H -0.05 0.62 0.23 -0.55 8.25 8.49 3k40B1 ILE 447 HA 0.08 0.02 0.59 -0.75 4.18 4.12 3k40B1 ILE 447 HB -0.10 -0.03 0.20 -0.04 1.89 1.92 3k40B1 ILE 447 HG12 0.13 -0.06 -0.05 -0.04 1.49 1.47 3k40B1 ILE 447 HG13 0.00 0.00 -0.12 -0.04 1.21 1.06 3k40B1 ILE 447 HG23 -0.47 -0.01 -0.14 -0.04 0.93 0.27 3k40B1 ILE 447 HD13 0.07 0.12 -0.02 -0.04 0.88 1.01 3k40B1 CYS 448 H 0.13 0.14 0.18 -0.55 8.50 8.40 3k40B1 CYS 448 HA 0.18 0.11 0.81 -0.75 4.58 4.92 3k40B1 CYS 448 HB2 0.20 0.22 0.22 -0.04 2.97 3.58 3k40B1 CYS 448 HB3 0.23 -0.09 0.02 -0.04 2.97 3.09 3k40B1 SER 449 H 0.16 0.11 0.13 -0.55 8.46 8.32 3k40B1 SER 449 HA 0.28 0.06 0.24 -0.75 4.49 4.32 3k40B1 SER 449 HB2 0.23 0.21 -0.46 -0.04 3.95 3.89 3k40B1 SER 449 HB3 0.18 -0.07 0.01 -0.04 3.93 4.01 3k40B1 ARG 450 H 0.06 0.17 0.22 -0.55 8.46 8.35 3k40B1 ARG 450 HA 0.35 0.16 0.58 -0.75 4.34 4.67 3k40B1 ARG 450 HB2 -0.09 -0.00 0.18 -0.04 1.90 1.94 3k40B1 ARG 450 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 3k40B1 ARG 450 HG2 -0.49 -0.02 0.13 -0.04 1.67 1.25 3k40B1 ARG 450 HG3 -1.37 0.01 -0.12 -0.04 1.67 0.15 3k40B1 ARG 450 HD2 -0.28 -0.05 0.06 -0.04 3.22 2.91 3k40B1 ARG 450 HD3 -0.22 0.16 0.18 -0.04 3.22 3.30 3k40B1 PHE 451 H 0.08 0.05 -0.34 -0.55 8.34 7.57 3k40B1 PHE 451 HA 0.14 0.16 0.68 -0.75 4.62 4.84 3k40B1 PHE 451 HB2 0.07 0.03 0.05 -0.04 3.15 3.26 3k40B1 PHE 451 HB3 0.05 -0.01 0.14 -0.04 3.06 3.20 3k40B1 PHE 451 HD2 0.07 0.12 0.05 -0.04 7.28 7.48 3k40B1 PHE 451 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 3k40B1 PHE 451 HZ -0.15 -0.08 -0.06 -0.04 7.32 6.99 3k40B1 THR 452 H 0.26 0.35 -0.43 -0.55 8.28 7.91 3k40B1 THR 452 HA 0.08 -0.03 0.37 -0.75 4.39 4.06 3k40B1 THR 452 HB 0.25 0.04 -0.01 -0.04 4.32 4.56 3k40B1 THR 452 HG23 -0.18 -0.01 -0.07 -0.04 1.22 0.92 3k40B1 GLN 453 H -0.12 0.13 0.26 -0.55 8.47 8.20 3k40B1 GLN 453 HA 0.03 0.21 0.80 -0.75 4.36 4.64 3k40B1 GLN 453 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.11 3k40B1 GLN 453 HB3 0.01 -0.12 0.11 -0.04 2.02 1.98 3k40B1 GLN 453 HG2 0.11 -0.01 0.02 -0.04 2.40 2.48 3k40B1 GLN 453 HG3 0.12 0.26 -0.33 -0.04 2.39 2.40 3k40B1 GLN 453 HE21 0.05 -0.02 0.02 -0.04 6.97 6.98 3k40B1 GLN 453 HE22 0.11 0.06 0.00 -0.04 7.69 7.83 3k40B1 SER 454 H -0.01 0.23 0.16 -0.55 8.46 8.29 3k40B1 SER 454 HA -0.31 0.11 0.41 -0.75 4.49 3.95 3k40B1 SER 454 HB2 0.21 0.06 0.16 -0.04 3.95 4.34 3k40B1 SER 454 HB3 0.06 -0.03 0.11 -0.04 3.93 4.03 3k40B1 GLU 455 H -0.03 0.12 -0.19 -0.55 8.60 7.96 3k40B1 GLU 455 HA 0.03 0.07 0.42 -0.75 4.29 4.06 3k40B1 GLU 455 HB2 0.02 0.07 -0.09 -0.04 2.09 2.04 3k40B1 GLU 455 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 3k40B1 GLU 455 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 3k40B1 GLU 455 HG3 0.00 0.09 -0.00 -0.04 2.34 2.39 3k40B1 ASP 456 H -0.08 0.30 -0.27 -0.55 8.40 7.80 3k40B1 ASP 456 HA 0.09 0.07 0.61 -0.75 4.63 4.64 3k40B1 ASP 456 HB2 -0.10 0.17 0.16 -0.04 2.71 2.90 3k40B1 ASP 456 HB3 0.06 0.14 0.06 -0.04 2.70 2.92 3k40B1 MET 457 H -0.04 0.39 -0.18 -0.55 8.47 8.09 3k40B1 MET 457 HA 0.25 0.08 0.50 -0.75 4.52 4.60 3k40B1 MET 457 HB2 0.08 0.15 0.16 -0.04 2.15 2.49 3k40B1 MET 457 HB3 0.21 -0.04 0.00 -0.04 2.03 2.16 3k40B1 MET 457 HG2 -0.16 -0.01 0.05 -0.04 2.63 2.47 3k40B1 MET 457 HG3 0.15 0.05 0.13 -0.04 2.56 2.84 3k40B1 MET 457 HE3 0.04 0.01 -0.22 -0.04 2.10 1.89 3k40B1 GLU 458 H 0.09 0.20 -0.13 -0.55 8.60 8.22 3k40B1 GLU 458 HA 0.12 0.05 0.43 -0.75 4.29 4.14 3k40B1 GLU 458 HB2 0.09 0.12 0.15 -0.04 2.09 2.40 3k40B1 GLU 458 HB3 0.08 -0.00 0.03 -0.04 1.99 2.05 3k40B1 GLU 458 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 3k40B1 GLU 458 HG3 0.06 0.03 0.06 -0.04 2.34 2.44 3k40B1 TYR 459 H 0.21 0.57 -0.12 -0.55 8.29 8.39 3k40B1 TYR 459 HA 0.01 0.01 0.42 -0.75 4.56 4.24 3k40B1 TYR 459 HB2 0.01 -0.00 0.11 -0.04 3.06 3.14 3k40B1 TYR 459 HB3 0.04 0.06 0.17 -0.04 2.98 3.21 3k40B1 TYR 459 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.04 3k40B1 TYR 459 HE2 -0.02 0.10 -0.06 -0.04 6.85 6.83 3k40B1 SER 460 H 0.26 0.70 -0.08 -0.55 8.46 8.80 3k40B1 SER 460 HA 0.08 0.03 0.43 -0.75 4.49 4.27 3k40B1 SER 460 HB2 0.31 0.05 0.15 -0.04 3.95 4.42 3k40B1 SER 460 HB3 0.22 -0.05 -0.00 -0.04 3.93 4.06 3k40B1 TRP 461 H 0.28 0.67 -0.16 -0.55 7.97 8.21 3k40B1 TRP 461 HA -0.30 0.01 0.42 -0.75 4.62 4.00 3k40B1 TRP 461 HB2 -0.69 0.02 0.09 -0.04 3.23 2.61 3k40B1 TRP 461 HB3 -0.24 0.04 0.12 -0.04 3.23 3.11 3k40B1 TRP 461 HD1 -0.19 -0.00 -0.17 -0.04 7.22 6.81 3k40B1 TRP 461 HE1 -0.19 -0.00 -0.08 -0.04 10.20 9.89 3k40B1 TRP 461 HE3 -1.36 0.02 -0.05 -0.04 7.59 6.16 3k40B1 TRP 461 HZ2 -0.43 0.00 0.01 -0.04 7.44 6.97 3k40B1 TRP 461 HZ3 -1.34 -0.01 -0.10 -0.04 7.13 5.65 3k40B1 TRP 461 HH2 -2.21 0.00 -0.07 -0.04 7.19 4.87 3k40B1 LYS 462 H -0.07 0.69 -0.09 -0.55 8.42 8.39 3k40B1 LYS 462 HA -0.33 -0.03 0.34 -0.75 4.32 3.55 3k40B1 LYS 462 HB2 -0.15 0.14 0.16 -0.04 1.87 1.98 3k40B1 LYS 462 HB3 -0.15 -0.06 0.02 -0.04 1.79 1.56 3k40B1 LYS 462 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.39 3k40B1 LYS 462 HG3 0.05 0.08 0.09 -0.04 1.46 1.64 3k40B1 LYS 462 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 3k40B1 LYS 462 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 3k40B1 LYS 462 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 3k40B1 LYS 462 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 3k40B1 GLU 463 H -0.34 0.56 -0.31 -0.55 8.60 7.96 3k40B1 GLU 463 HA -0.26 0.00 0.48 -0.75 4.29 3.75 3k40B1 GLU 463 HB2 -0.46 0.02 0.05 -0.04 2.09 1.67 3k40B1 GLU 463 HB3 -0.22 0.15 0.12 -0.04 1.99 1.99 3k40B1 GLU 463 HG2 -0.03 -0.05 -0.06 -0.04 2.34 2.15 3k40B1 GLU 463 HG3 -0.08 -0.01 -0.29 -0.04 2.34 1.92 3k40B1 VAL 464 H -0.42 0.54 -0.09 -0.55 8.24 7.72 3k40B1 VAL 464 HA -0.18 0.01 0.42 -0.75 4.13 3.62 3k40B1 VAL 464 HB -1.40 0.13 0.18 -0.04 2.12 0.99 3k40B1 VAL 464 HG13 -0.33 -0.03 -0.17 -0.04 0.97 0.40 3k40B1 VAL 464 HG23 0.04 0.06 -0.00 -0.04 0.95 1.00 3k40B1 SER 465 H -1.08 0.68 -0.07 -0.55 8.46 7.44 3k40B1 SER 465 HA -0.21 -0.02 0.34 -0.75 4.49 3.84 3k40B1 SER 465 HB2 -0.86 0.04 0.06 -0.04 3.95 3.15 3k40B1 SER 465 HB3 -0.43 0.11 0.10 -0.04 3.93 3.66 3k40B1 ALA 466 H -0.26 0.59 -0.19 -0.55 8.40 8.00 3k40B1 ALA 466 HA -0.08 -0.02 0.49 -0.75 4.34 3.97 3k40B1 ALA 466 HB3 -0.11 0.02 0.12 -0.04 1.41 1.40 3k40B1 ALA 467 H -0.11 0.62 -0.16 -0.55 8.40 8.20 3k40B1 ALA 467 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3k40B1 ALA 467 HB3 -0.03 0.03 0.08 -0.04 1.41 1.46 3k40B1 ALA 468 H -0.01 0.52 -0.16 -0.55 8.40 8.21 3k40B1 ALA 468 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 3k40B1 ALA 468 HB3 0.12 0.03 0.07 -0.04 1.41 1.60 3k40B1 ASP 469 H -0.01 0.52 -0.18 -0.55 8.40 8.18 3k40B1 ASP 469 HA 0.00 -0.01 0.49 -0.75 4.63 4.35 3k40B1 ASP 469 HB2 -0.02 0.20 0.23 -0.04 2.71 3.08 3k40B1 ASP 469 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 3k40B1 GLU 470 H -0.01 0.57 -0.13 -0.55 8.60 8.48 3k40B1 GLU 470 HA -0.01 -0.02 0.29 -0.75 4.29 3.80 3k40B1 GLU 470 HB2 -0.01 0.12 0.15 -0.04 2.09 2.30 3k40B1 GLU 470 HB3 -0.01 0.10 0.09 -0.04 1.99 2.13 3k40B1 GLU 470 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3k40B1 GLU 470 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 3k40B1 MET 471 H -0.01 0.46 -0.26 -0.55 8.47 8.12 3k40B1 MET 471 HA -0.01 0.01 0.47 -0.75 4.52 4.23 3k40B1 MET 471 HB2 -0.00 0.10 0.10 -0.04 2.15 2.30 3k40B1 MET 471 HB3 -0.01 0.08 0.13 -0.04 2.03 2.19 3k40B1 MET 471 HG2 -0.01 0.00 -0.10 -0.04 2.63 2.48 3k40B1 MET 471 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.48 3k40B1 MET 471 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 3k40B1 GLU 472 H -0.01 0.59 -0.05 -0.55 8.60 8.59 3k40B1 GLU 472 HA -0.01 0.00 0.49 -0.75 4.29 4.02 3k40B1 GLU 472 HB2 -0.00 0.15 0.28 -0.04 2.09 2.48 3k40B1 GLU 472 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 3k40B1 GLU 472 HG2 -0.02 -0.07 0.08 -0.04 2.34 2.29 3k40B1 GLU 472 HG3 -0.02 0.05 0.11 -0.04 2.34 2.44 3k40B1 GLN 473 H -0.01 0.58 -0.16 -0.55 8.47 8.34 3k40B1 GLN 473 HA -0.00 -0.01 0.40 -0.75 4.36 3.99 3k40B1 GLN 473 HB2 -0.00 0.13 0.08 -0.04 2.15 2.32 3k40B1 GLN 473 HB3 -0.00 -0.07 0.14 -0.04 2.02 2.05 3k40B1 GLN 473 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 3k40B1 GLN 473 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 3k40B1 GLN 473 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.82 3k40B1 GLN 473 HE22 -0.00 -0.04 -0.07 -0.04 7.69 7.53 3k40B1 GLU 474 H -0.01 0.36 -1.13 -0.55 8.60 7.28 3k40B1 GLU 474 HA -0.01 0.02 0.72 -0.75 4.29 4.27 3k40B1 GLU 474 HB2 -0.01 0.24 0.12 -0.04 2.09 2.40 3k40B1 GLU 474 HB3 -0.01 -0.18 0.05 -0.04 1.99 1.81 3k40B1 GLU 474 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.24 3k40B1 GLU 474 HG3 -0.01 0.15 -0.25 -0.04 2.34 2.20 3k40B1 GLN 475 H -0.01 0.09 0.03 -0.55 8.47 8.04 3k40B1 GLN 475 HA -0.01 0.27 0.64 -0.75 4.36 4.51 3k40B1 GLN 475 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 3k40B1 GLN 475 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 3k40B1 GLN 475 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.33 3k40B1 GLN 475 HG3 -0.01 0.02 -0.16 -0.04 2.39 2.20 3k40B1 GLN 475 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 3k40B1 GLN 475 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68