============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 5 1.000 -11.483 -89.267 -41.963 -99.200 -91.000 PHE 29 1.000 -17.188 -83.057 -65.665 -99.200 -91.000 TRP 32 1.040 -13.255 -78.143 -67.013 -99.200 -91.000 TRP6 32 1.020 -13.307 -80.515 -67.021 -99.200 -91.000 PHE 38 1.000 -13.927 -86.535 -64.836 -99.200 -91.000 PHE 63 1.000 -11.272 -88.369 -31.992 -99.200 -91.000 TRP 72 1.040 -16.386 -82.031 -60.403 -99.200 -91.000 TRP6 72 1.020 -14.696 -83.649 -60.064 -99.200 -91.000 HIS 92 0.900 -22.958 -92.267 -41.679 -99.200 -91.000 PHE 93 1.000 -17.245 -88.283 -42.915 -99.200 -91.000 PHE 95 1.000 -18.269 -78.289 -38.528 -99.200 -91.000 TYR 112 0.840 -4.552 -76.784 -46.076 -99.200 -91.000 PHE 114 1.000 -14.004 -72.157 -44.528 -99.200 -91.000 PHE 128 1.000 -6.754 -83.022 -44.842 -99.200 -91.000 PHE 132 1.000 -3.694 -85.846 -55.654 -99.200 -91.000 HIS 150 0.900 1.612 -94.019 -52.809 -99.200 -91.000 PHE 167 1.000 -9.849 -97.190 -36.673 -99.200 -91.000 HIS 183 0.900 -38.988 -89.652 -36.424 -99.200 -91.000 TYR 185 0.840 -45.382 -88.519 -36.447 -99.200 -91.000 HIS 195 0.900 -43.060 -92.522 -35.707 -99.200 -91.000 PHE 196 1.000 -43.858 -93.185 -42.743 -99.200 -91.000 HIS 209 0.900 -42.780-102.839 -34.292 -99.200 -91.000 PHE 211 1.000 -45.023-108.810 -26.897 -99.200 -91.000 TRP 215 1.040 -39.237 -96.174 -35.275 -99.200 -91.000 TRP6 215 1.020 -37.015 -95.509 -35.822 -99.200 -91.000 PHE 216 1.000 -33.155 -97.779 -32.156 -99.200 -91.000 TRP 218 1.040 -37.711-103.098 -38.837 -99.200 -91.000 TRP6 218 1.020 -37.984-105.195 -39.895 -99.200 -91.000 TYR 220 0.840 -27.342-102.611 -36.217 -99.200 -91.000 PHE 230 1.000 -35.028-102.084 -53.254 -99.200 -91.000 TYR 240 0.840 -45.868-103.222 -30.753 -99.200 -91.000 TYR 252 0.840 -54.027-103.242 -30.663 -99.200 -91.000 PHE 264 1.000 -48.383 -96.376 -43.613 -99.200 -91.000 PHE 275 1.000 -47.145-104.405 -47.074 -99.200 -91.000 HIS 278 0.900 -38.436-110.475 -35.918 -99.200 -91.000 TRP 280 1.040 -47.848-111.811 -32.098 -99.200 -91.000 TRP6 280 1.020 -49.836-112.720 -33.011 -99.200 -91.000 TRP 286 1.040 -45.538-115.258 -44.005 -99.200 -91.000 TRP6 286 1.020 -44.331-115.559 -46.033 -99.200 -91.000 PHE 291 1.000 -57.680-112.637 -46.086 -99.200 -91.000 TYR 292 0.840 -56.268-106.344 -47.898 -99.200 -91.000 PHE 306 1.000 -49.987-118.803 -45.137 -99.200 -91.000 PHE 325 1.000 -46.762-121.811 -30.351 -99.200 -91.000 TYR 327 0.840 -44.672-117.267 -25.807 -99.200 -91.000 TYR 330 0.840 -48.041-114.252 -17.852 -99.200 -91.000 PHE 331 1.000 -47.274-112.605 -23.381 -99.200 -91.000 PHE 349 1.000 -38.546-103.056 -23.496 -99.200 -91.000 PHE 352 1.000 -40.141-109.866 -23.512 -99.200 -91.000 PHE 353 1.000 -35.794-106.455 -27.120 -99.200 -91.000 PHE 361 1.000 -34.467-115.547 -25.244 -99.200 -91.000 HIS 365 0.900 -40.988-124.066 -22.601 -99.200 -91.000 PHE 394 1.000 -36.191 -95.241 -29.960 -99.200 -91.000 TYR 395 0.840 -36.192-101.725 -28.813 -99.200 -91.000 PHE 399 1.000 -43.039-101.364 -25.876 -99.200 -91.000 PHE 404 1.000 -44.562-104.232 -22.613 -99.200 -91.000 TRP 410 1.040 -50.289-106.294 -32.162 -99.200 -91.000 TRP6 410 1.020 -49.543-106.377 -34.418 -99.200 -91.000 TYR 411 0.840 -48.662-112.372 -27.874 -99.200 -91.000 TRP 418 1.040 -59.356-121.370 -36.478 -99.200 -91.000 TRP6 418 1.020 -61.718-121.563 -36.402 -99.200 -91.000 TRP 420 1.040 -59.920-111.783 -42.060 -99.200 -91.000 TRP6 420 1.020 -57.638-111.164 -42.158 -99.200 -91.000 TRP 455 1.040 -50.682-123.658 -46.906 -99.200 -91.000 TRP6 455 1.020 -52.984-123.489 -47.476 -99.200 -91.000 PHE 458 1.000 -44.320-120.615 -58.116 -99.200 -91.000 HIS 463 0.900 -31.139-122.059 -41.331 -99.200 -91.000 HIS 469 0.900 -38.699-113.614 -32.021 -99.200 -91.000 TRP 470 1.040 -34.576-111.143 -29.178 -99.200 -91.000 TRP6 470 1.020 -36.840-110.549 -29.523 -99.200 -91.000 TRP 486 1.040 -36.671-111.968 -52.071 -99.200 -91.000 TRP6 486 1.020 -38.267-110.630 -50.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ek1A1 ARG 4 HA -0.10 -0.03 0.26 -0.75 4.34 3.72 1ek1A1 ARG 4 HB2 0.06 -0.04 -0.07 -0.04 1.90 1.81 1ek1A1 ARG 4 HB3 -0.01 -0.18 0.09 -0.04 1.80 1.65 1ek1A1 ARG 4 HG2 -0.21 -0.01 -0.03 -0.04 1.67 1.38 1ek1A1 ARG 4 HG3 0.23 -0.02 -0.13 -0.04 1.67 1.70 1ek1A1 ARG 4 HD2 0.05 0.02 -0.05 -0.04 3.22 3.21 1ek1A1 ARG 4 HD3 0.10 0.00 -0.06 -0.04 3.22 3.22 1ek1A1 VAL 5 H 0.06 0.44 0.29 -0.55 8.24 8.48 1ek1A1 VAL 5 HA 0.22 0.07 0.99 -0.75 4.13 4.66 1ek1A1 VAL 5 HB 0.06 -0.08 0.05 -0.04 2.12 2.11 1ek1A1 VAL 5 HG13 0.09 0.03 0.01 -0.04 0.97 1.07 1ek1A1 VAL 5 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 1ek1A1 ALA 6 H 0.15 0.48 0.30 -0.55 8.40 8.78 1ek1A1 ALA 6 HA 0.01 0.07 1.05 -0.75 4.34 4.72 1ek1A1 ALA 6 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.33 1ek1A1 ALA 7 H -0.19 0.78 0.28 -0.55 8.40 8.73 1ek1A1 ALA 7 HA -0.58 0.17 1.00 -0.75 4.34 4.18 1ek1A1 ALA 7 HB3 -0.27 -0.00 -0.09 -0.04 1.41 1.01 1ek1A1 PHE 8 H -0.10 0.52 0.32 -0.55 8.34 8.51 1ek1A1 PHE 8 HA 0.29 0.11 0.91 -0.75 4.62 5.18 1ek1A1 PHE 8 HB2 0.04 0.00 -0.10 -0.04 3.15 3.06 1ek1A1 PHE 8 HB3 0.08 0.01 0.09 -0.04 3.06 3.20 1ek1A1 PHE 8 HD2 0.06 0.03 -0.11 -0.04 7.28 7.22 1ek1A1 PHE 8 HE2 0.36 0.02 -0.13 -0.04 7.38 7.59 1ek1A1 PHE 8 HZ 0.08 0.04 -0.17 -0.04 7.32 7.23 1ek1A1 ASP 9 H 0.24 0.45 0.36 -0.55 8.40 8.91 1ek1A1 ASP 9 HA 0.19 0.10 0.77 -0.75 4.63 4.93 1ek1A1 ASP 9 HB2 0.27 0.20 0.09 -0.04 2.71 3.22 1ek1A1 ASP 9 HB3 0.09 0.07 0.22 -0.04 2.70 3.04 1ek1A1 LEU 10 H 0.04 0.09 0.17 -0.55 8.37 8.11 1ek1A1 LEU 10 HA -0.01 0.07 0.84 -0.75 4.35 4.50 1ek1A1 LEU 10 HB2 -0.07 0.09 -0.05 -0.04 1.64 1.57 1ek1A1 LEU 10 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 1ek1A1 LEU 10 HG -0.06 0.05 -0.35 -0.04 1.64 1.24 1ek1A1 LEU 10 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1ek1A1 LEU 10 HD23 -0.13 0.03 -0.15 -0.04 0.89 0.59 1ek1A1 ASP 11 H 0.05 -0.02 0.12 -0.55 8.40 8.00 1ek1A1 ASP 11 HA 0.06 0.15 0.32 -0.75 4.63 4.41 1ek1A1 ASP 11 HB2 0.16 -0.17 0.08 -0.04 2.71 2.73 1ek1A1 ASP 11 HB3 0.22 0.12 0.05 -0.04 2.70 3.04 1ek1A1 GLY 12 H 0.00 -0.44 -0.82 -0.55 8.43 6.62 1ek1A1 GLY 12 HA2 -0.03 0.55 0.56 -0.51 4.01 4.58 1ek1A1 GLY 12 HA3 -0.07 -0.10 0.45 -0.51 4.01 3.78 1ek1A1 VAL 13 H 0.00 -0.10 -0.02 -0.55 8.24 7.57 1ek1A1 VAL 13 HA -0.02 0.23 0.91 -0.75 4.13 4.50 1ek1A1 VAL 13 HB 0.06 0.09 0.20 -0.04 2.12 2.43 1ek1A1 VAL 13 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 1ek1A1 VAL 13 HG23 0.01 -0.05 -0.12 -0.04 0.95 0.76 1ek1A1 LEU 14 H -0.02 0.08 0.24 -0.55 8.37 8.12 1ek1A1 LEU 14 HA -0.08 0.21 0.91 -0.75 4.35 4.64 1ek1A1 LEU 14 HB2 -0.04 0.01 -0.08 -0.04 1.64 1.48 1ek1A1 LEU 14 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 1ek1A1 LEU 14 HG -0.16 0.01 -0.06 -0.04 1.64 1.38 1ek1A1 LEU 14 HD13 -0.28 0.01 -0.18 -0.04 0.93 0.44 1ek1A1 LEU 14 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1ek1A1 ALA 15 H -0.03 0.16 -0.16 -0.55 8.40 7.81 1ek1A1 ALA 15 HA -0.03 0.15 0.56 -0.75 4.34 4.26 1ek1A1 ALA 15 HB3 -0.03 0.05 -0.17 -0.04 1.41 1.22 1ek1A1 LEU 16 H -0.02 0.76 0.20 -0.55 8.37 8.76 1ek1A1 LEU 16 HA -0.02 0.45 -0.13 -0.75 4.35 3.89 1ek1A1 LEU 16 HB2 -0.03 -0.17 0.14 -0.04 1.64 1.54 1ek1A1 LEU 16 HB3 -0.03 0.12 0.05 -0.04 1.64 1.73 1ek1A1 LEU 16 HG -0.03 0.01 -0.60 -0.04 1.64 0.97 1ek1A1 LEU 16 HD13 -0.02 -0.00 -0.26 -0.04 0.93 0.60 1ek1A1 LEU 16 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1ek1A1 PRO 17 HA -0.02 -0.04 0.40 -0.51 4.44 4.27 1ek1A1 PRO 17 HB2 -0.01 0.06 0.03 -0.04 2.28 2.33 1ek1A1 PRO 17 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.06 1ek1A1 PRO 17 HG2 0.01 0.19 0.15 -0.04 2.03 2.33 1ek1A1 PRO 17 HG3 0.00 -0.07 0.19 -0.04 2.03 2.12 1ek1A1 PRO 17 HD2 0.00 0.32 0.80 -0.04 3.68 4.76 1ek1A1 PRO 17 HD3 -0.00 -0.05 0.31 -0.04 3.65 3.87 1ek1A1 SER 18 H -0.05 0.04 0.18 -0.55 8.46 8.09 1ek1A1 SER 18 HA -0.03 0.22 0.58 -0.75 4.49 4.50 1ek1A1 SER 18 HB2 -0.09 -0.00 0.25 -0.04 3.95 4.07 1ek1A1 SER 18 HB3 -0.09 -0.06 0.18 -0.04 3.93 3.92 1ek1A1 ILE 19 H -0.05 0.16 0.09 -0.55 8.25 7.90 1ek1A1 ILE 19 HA -0.02 0.27 0.64 -0.75 4.18 4.32 1ek1A1 ILE 19 HB 0.07 -0.05 0.07 -0.04 1.89 1.94 1ek1A1 ILE 19 HG12 0.03 0.25 -0.67 -0.04 1.49 1.05 1ek1A1 ILE 19 HG13 0.08 0.09 -0.08 -0.04 1.21 1.26 1ek1A1 ILE 19 HG23 -0.10 -0.02 0.01 -0.04 0.93 0.78 1ek1A1 ILE 19 HD13 0.15 -0.02 -0.12 -0.04 0.88 0.84 1ek1A1 GLY 48 HA2 0.03 0.05 0.22 -0.51 4.01 3.81 1ek1A1 GLY 48 HA3 0.02 0.07 0.21 -0.51 4.01 3.80 1ek1A1 PRO 49 HA 0.12 0.11 0.54 -0.51 4.44 4.71 1ek1A1 PRO 49 HB2 0.29 0.08 -0.01 -0.04 2.28 2.60 1ek1A1 PRO 49 HB3 0.11 0.06 0.09 -0.04 2.02 2.23 1ek1A1 PRO 49 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.93 1ek1A1 PRO 49 HG3 -0.01 0.05 0.06 -0.04 2.03 2.10 1ek1A1 PRO 49 HD2 0.01 0.08 0.22 -0.04 3.68 3.96 1ek1A1 PRO 49 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 1ek1A1 THR 50 H 0.23 0.21 -0.11 -0.55 8.28 8.07 1ek1A1 THR 50 HA 0.60 0.16 0.48 -0.75 4.39 4.87 1ek1A1 THR 50 HB 0.21 0.06 0.08 -0.04 4.32 4.63 1ek1A1 THR 50 HG23 0.42 0.01 -0.07 -0.04 1.22 1.55 1ek1A1 GLU 51 H 0.11 0.22 -0.21 -0.55 8.60 8.17 1ek1A1 GLU 51 HA 0.05 0.07 0.34 -0.75 4.29 4.00 1ek1A1 GLU 51 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1ek1A1 GLU 51 HB3 0.05 0.14 0.15 -0.04 1.99 2.29 1ek1A1 GLU 51 HG2 0.03 -0.01 -0.40 -0.04 2.34 1.92 1ek1A1 GLU 51 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 1ek1A1 GLN 52 H 0.06 0.23 -0.49 -0.55 8.47 7.73 1ek1A1 GLN 52 HA 0.02 0.22 1.10 -0.75 4.36 4.95 1ek1A1 GLN 52 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 1ek1A1 GLN 52 HB3 0.02 0.04 -0.05 -0.04 2.02 1.99 1ek1A1 GLN 52 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 1ek1A1 GLN 52 HG3 0.05 0.35 0.13 -0.04 2.39 2.88 1ek1A1 GLN 52 HE21 0.04 0.02 -0.10 -0.04 6.97 6.89 1ek1A1 GLN 52 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1ek1A1 LEU 53 H 0.00 0.38 -0.19 -0.55 8.37 8.01 1ek1A1 LEU 53 HA -0.02 -0.12 0.54 -0.75 4.35 4.00 1ek1A1 LEU 53 HB2 -0.21 0.19 0.09 -0.04 1.64 1.67 1ek1A1 LEU 53 HB3 -0.14 0.24 0.21 -0.04 1.64 1.91 1ek1A1 LEU 53 HG -0.74 -0.01 0.11 -0.04 1.64 0.96 1ek1A1 LEU 53 HD13 -0.21 -0.02 -0.32 -0.04 0.93 0.34 1ek1A1 LEU 53 HD23 -1.04 0.02 -0.11 -0.04 0.89 -0.28 1ek1A1 MET 54 H 0.01 0.10 -0.63 -0.55 8.47 7.41 1ek1A1 MET 54 HA 0.15 0.23 0.26 -0.75 4.52 4.40 1ek1A1 MET 54 HB2 0.04 0.15 -0.11 -0.04 2.15 2.18 1ek1A1 MET 54 HB3 0.05 -0.12 -0.20 -0.04 2.03 1.72 1ek1A1 MET 54 HG2 0.20 0.18 -0.07 -0.04 2.63 2.89 1ek1A1 MET 54 HG3 0.09 0.08 -0.06 -0.04 2.56 2.64 1ek1A1 MET 54 HE3 0.14 0.02 -0.02 -0.04 2.10 2.19 1ek1A1 LYS 55 H 0.02 0.13 -0.43 -0.55 8.42 7.58 1ek1A1 LYS 55 HA -0.01 0.08 0.05 -0.75 4.32 3.69 1ek1A1 LYS 55 HB2 0.01 0.11 0.14 -0.04 1.87 2.09 1ek1A1 LYS 55 HB3 -0.01 0.18 0.15 -0.04 1.79 2.08 1ek1A1 LYS 55 HG2 -0.00 -0.02 0.11 -0.04 1.46 1.50 1ek1A1 LYS 55 HG3 0.01 -0.11 0.07 -0.04 1.46 1.39 1ek1A1 LYS 55 HD2 0.02 -0.13 0.16 -0.04 1.69 1.69 1ek1A1 LYS 55 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 1ek1A1 LYS 55 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1ek1A1 LYS 55 HE3 0.01 -0.03 0.04 -0.04 2.99 2.98 1ek1A1 GLY 56 H 0.02 0.03 -0.66 -0.55 8.43 7.28 1ek1A1 GLY 56 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1ek1A1 GLY 56 HA3 0.00 0.42 0.78 -0.51 4.01 4.71 1ek1A1 LYS 57 H 0.01 0.20 0.05 -0.55 8.42 8.12 1ek1A1 LYS 57 HA 0.01 0.17 0.57 -0.75 4.32 4.31 1ek1A1 LYS 57 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1ek1A1 LYS 57 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1ek1A1 LYS 57 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1ek1A1 LYS 57 HG3 0.01 0.08 -0.10 -0.04 1.46 1.40 1ek1A1 LYS 57 HD2 0.01 0.05 -0.03 -0.04 1.69 1.67 1ek1A1 LYS 57 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.60 1ek1A1 LYS 57 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1ek1A1 LYS 57 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1ek1A1 ILE 58 H 0.01 0.13 -0.08 -0.55 8.25 7.75 1ek1A1 ILE 58 HA 0.02 0.12 0.77 -0.75 4.18 4.35 1ek1A1 ILE 58 HB 0.01 0.32 0.04 -0.04 1.89 2.22 1ek1A1 ILE 58 HG12 0.03 -0.03 -0.34 -0.04 1.49 1.11 1ek1A1 ILE 58 HG13 0.00 -0.16 0.04 -0.04 1.21 1.05 1ek1A1 ILE 58 HG23 0.05 -0.02 0.06 -0.04 0.93 0.98 1ek1A1 ILE 58 HD13 0.10 -0.00 0.06 -0.04 0.88 0.99 1ek1A1 THR 59 H 0.03 0.06 0.12 -0.55 8.28 7.94 1ek1A1 THR 59 HA 0.05 0.19 0.74 -0.75 4.39 4.61 1ek1A1 THR 59 HB 0.08 0.04 0.21 -0.04 4.32 4.61 1ek1A1 THR 59 HG23 0.04 0.03 0.04 -0.04 1.22 1.30 1ek1A1 PHE 60 H 0.17 0.02 0.23 -0.55 8.34 8.22 1ek1A1 PHE 60 HA -0.43 0.24 0.52 -0.75 4.62 4.19 1ek1A1 PHE 60 HB2 -0.03 0.08 0.12 -0.04 3.15 3.27 1ek1A1 PHE 60 HB3 -0.03 -0.24 0.17 -0.04 3.06 2.92 1ek1A1 PHE 60 HD2 -0.54 -0.01 -0.14 -0.04 7.28 6.55 1ek1A1 PHE 60 HE2 -0.49 -0.00 -0.07 -0.04 7.38 6.77 1ek1A1 PHE 60 HZ -1.58 0.04 -0.09 -0.04 7.32 5.65 1ek1A1 SER 61 H 0.21 -0.05 0.05 -0.55 8.46 8.13 1ek1A1 SER 61 HA 0.10 0.09 0.30 -0.75 4.49 4.23 1ek1A1 SER 61 HB2 0.08 -0.05 0.06 -0.04 3.95 4.00 1ek1A1 SER 61 HB3 0.07 0.07 -0.01 -0.04 3.93 4.02 1ek1A1 GLN 62 H 0.07 -0.02 -0.35 -0.55 8.47 7.63 1ek1A1 GLN 62 HA 0.05 0.04 0.40 -0.75 4.36 4.11 1ek1A1 GLN 62 HB2 0.04 0.05 0.06 -0.04 2.15 2.27 1ek1A1 GLN 62 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 1ek1A1 GLN 62 HG2 0.05 -0.15 0.05 -0.04 2.40 2.31 1ek1A1 GLN 62 HG3 0.06 0.18 0.20 -0.04 2.39 2.79 1ek1A1 GLN 62 HE21 0.03 0.07 0.05 -0.04 6.97 7.07 1ek1A1 GLN 62 HE22 0.03 -0.00 0.04 -0.04 7.69 7.72 1ek1A1 TRP 63 H 0.09 0.29 -0.01 -0.55 7.97 7.79 1ek1A1 TRP 63 HA -0.11 -0.10 0.28 -0.75 4.62 3.94 1ek1A1 TRP 63 HB2 -0.13 0.22 0.28 -0.04 3.23 3.55 1ek1A1 TRP 63 HB3 -0.27 0.38 -0.26 -0.04 3.23 3.03 1ek1A1 TRP 63 HD1 -0.10 -0.04 -0.27 -0.04 7.22 6.76 1ek1A1 TRP 63 HE1 -0.12 -0.22 -0.21 -0.04 10.20 9.61 1ek1A1 TRP 63 HE3 -0.84 0.20 0.08 -0.04 7.59 6.98 1ek1A1 TRP 63 HZ2 -0.13 -0.04 -0.04 -0.04 7.44 7.19 1ek1A1 TRP 63 HZ3 -1.03 -0.04 -0.03 -0.04 7.13 5.99 1ek1A1 TRP 63 HH2 0.09 -0.00 -0.07 -0.04 7.19 7.17 1ek1A1 VAL 64 H -0.08 0.07 0.04 -0.55 8.24 7.71 1ek1A1 VAL 64 HA -0.33 0.26 0.91 -0.75 4.13 4.21 1ek1A1 VAL 64 HB -0.08 0.10 0.10 -0.04 2.12 2.19 1ek1A1 VAL 64 HG13 -0.05 -0.04 0.13 -0.04 0.97 0.97 1ek1A1 VAL 64 HG23 -0.11 -0.00 0.15 -0.04 0.95 0.95 1ek1A1 PRO 65 HA -0.18 0.18 0.69 -0.51 4.44 4.62 1ek1A1 PRO 65 HB2 -0.20 -0.22 0.21 -0.04 2.28 2.02 1ek1A1 PRO 65 HB3 -0.16 0.06 0.04 -0.04 2.02 1.91 1ek1A1 PRO 65 HG2 -0.56 0.01 -0.05 -0.04 2.03 1.40 1ek1A1 PRO 65 HG3 -0.31 0.03 -0.06 -0.04 2.03 1.65 1ek1A1 PRO 65 HD2 -1.06 0.16 -0.32 -0.04 3.68 2.42 1ek1A1 PRO 65 HD3 -0.71 -0.08 -1.30 -0.04 3.65 1.51 1ek1A1 LEU 66 H -0.23 0.10 0.06 -0.55 8.37 7.75 1ek1A1 LEU 66 HA -0.15 0.04 0.16 -0.75 4.35 3.65 1ek1A1 LEU 66 HB2 -0.13 0.04 0.09 -0.04 1.64 1.59 1ek1A1 LEU 66 HB3 -0.17 -0.03 0.12 -0.04 1.64 1.52 1ek1A1 LEU 66 HG -0.27 0.07 -0.02 -0.04 1.64 1.37 1ek1A1 LEU 66 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1ek1A1 LEU 66 HD23 -0.83 0.03 -0.26 -0.04 0.89 -0.21 1ek1A1 GLN 90 HA -0.03 0.04 0.23 -0.75 4.36 3.85 1ek1A1 GLN 90 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 1ek1A1 GLN 90 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 1ek1A1 GLN 90 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 1ek1A1 GLN 90 HG3 0.03 -0.22 0.10 -0.04 2.39 2.26 1ek1A1 GLN 90 HE21 0.04 -0.12 -0.04 -0.04 6.97 6.81 1ek1A1 GLN 90 HE22 0.04 0.09 -0.02 -0.04 7.69 7.75 1ek1A1 ILE 91 H 0.05 0.22 0.10 -0.55 8.25 8.08 1ek1A1 ILE 91 HA 0.09 -0.13 0.37 -0.75 4.18 3.76 1ek1A1 ILE 91 HB 0.09 0.06 0.19 -0.04 1.89 2.18 1ek1A1 ILE 91 HG12 0.04 -0.02 0.09 -0.04 1.49 1.56 1ek1A1 ILE 91 HG13 0.04 0.03 0.19 -0.04 1.21 1.42 1ek1A1 ILE 91 HG23 0.07 -0.01 0.04 -0.04 0.93 1.00 1ek1A1 ILE 91 HD13 0.02 0.01 0.06 -0.04 0.88 0.93 1ek1A1 PHE 92 H 0.12 -0.27 0.39 -0.55 8.34 8.02 1ek1A1 PHE 92 HA 0.09 -0.04 0.63 -0.75 4.62 4.54 1ek1A1 PHE 92 HB2 0.12 0.00 0.22 -0.04 3.15 3.45 1ek1A1 PHE 92 HB3 0.13 0.18 -0.39 -0.04 3.06 2.94 1ek1A1 PHE 92 HD2 0.20 -0.08 -0.05 -0.04 7.28 7.31 1ek1A1 PHE 92 HE2 0.35 0.02 -0.10 -0.04 7.38 7.62 1ek1A1 PHE 92 HZ -0.52 0.01 -0.11 -0.04 7.32 6.67 1ek1A1 SER 93 H -0.01 -0.04 0.22 -0.55 8.46 8.09 1ek1A1 SER 93 HA -0.29 0.11 0.39 -0.75 4.49 3.94 1ek1A1 SER 93 HB2 -0.01 0.06 0.13 -0.04 3.95 4.10 1ek1A1 SER 93 HB3 -0.01 0.06 0.04 -0.04 3.93 3.97 1ek1A1 GLN 94 H 0.14 -0.38 -1.49 -0.55 8.47 6.19 1ek1A1 GLN 94 HA 0.05 0.20 0.82 -0.75 4.36 4.67 1ek1A1 GLN 94 HB2 0.08 0.08 -0.09 -0.04 2.15 2.18 1ek1A1 GLN 94 HB3 0.05 0.08 0.02 -0.04 2.02 2.13 1ek1A1 GLN 94 HG2 0.04 0.09 -0.09 -0.04 2.40 2.40 1ek1A1 GLN 94 HG3 0.04 -0.07 -0.39 -0.04 2.39 1.93 1ek1A1 GLN 94 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.93 1ek1A1 GLN 94 HE22 0.04 0.06 -0.07 -0.04 7.69 7.68 1ek1A1 ALA 95 H 0.24 -0.17 0.10 -0.55 8.40 8.02 1ek1A1 ALA 95 HA 0.11 0.07 0.35 -0.75 4.34 4.11 1ek1A1 ALA 95 HB3 0.22 0.04 0.18 -0.04 1.41 1.81 1ek1A1 MET 96 H 0.35 0.26 -0.34 -0.55 8.47 8.19 1ek1A1 MET 96 HA 0.15 0.16 0.38 -0.75 4.52 4.46 1ek1A1 MET 96 HB2 0.48 -0.04 -0.03 -0.04 2.15 2.52 1ek1A1 MET 96 HB3 0.22 -0.09 -0.07 -0.04 2.03 2.06 1ek1A1 MET 96 HG2 0.05 0.14 -0.15 -0.04 2.63 2.63 1ek1A1 MET 96 HG3 0.10 -0.05 -0.09 -0.04 2.56 2.47 1ek1A1 MET 96 HE3 0.00 -0.05 -0.13 -0.04 2.10 1.87 1ek1A1 ALA 97 H 0.10 -0.10 -0.39 -0.55 8.40 7.46 1ek1A1 ALA 97 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1ek1A1 ALA 97 HB3 0.03 -0.02 0.19 -0.04 1.41 1.57 1ek1A1 ALA 98 H 0.05 0.46 -0.05 -0.55 8.40 8.31 1ek1A1 ALA 98 HA 0.02 0.01 0.28 -0.75 4.34 3.89 1ek1A1 ALA 98 HB3 0.03 -0.04 0.10 -0.04 1.41 1.46 1ek1A1 ARG 99 H 0.02 0.75 -0.72 -0.55 8.46 7.96 1ek1A1 ARG 99 HA 0.01 0.13 0.69 -0.75 4.34 4.42 1ek1A1 ARG 99 HB2 0.00 -0.10 -0.28 -0.04 1.90 1.49 1ek1A1 ARG 99 HB3 0.03 0.09 -0.23 -0.04 1.80 1.64 1ek1A1 ARG 99 HG2 0.03 0.25 0.11 -0.04 1.67 2.02 1ek1A1 ARG 99 HG3 -0.00 -0.07 -0.08 -0.04 1.67 1.48 1ek1A1 ARG 99 HD2 -0.01 -0.09 -0.33 -0.04 3.22 2.75 1ek1A1 ARG 99 HD3 0.02 0.11 -0.13 -0.04 3.22 3.18 1ek1A1 SER 100 H -0.00 0.34 0.30 -0.55 8.46 8.55 1ek1A1 SER 100 HA -0.01 0.19 0.89 -0.75 4.49 4.81 1ek1A1 SER 100 HB2 -0.00 -0.15 0.22 -0.04 3.95 3.98 1ek1A1 SER 100 HB3 -0.00 0.04 0.06 -0.04 3.93 3.98 1ek1A1 ILE 101 H -0.00 0.10 0.18 -0.55 8.25 7.97 1ek1A1 ILE 101 HA -0.01 0.22 0.60 -0.75 4.18 4.24 1ek1A1 ILE 101 HB -0.00 -0.04 0.07 -0.04 1.89 1.88 1ek1A1 ILE 101 HG12 0.01 0.10 0.07 -0.04 1.49 1.63 1ek1A1 ILE 101 HG13 0.00 -0.02 0.09 -0.04 1.21 1.24 1ek1A1 ILE 101 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.59 1ek1A1 ILE 101 HD13 0.03 0.00 -0.02 -0.04 0.88 0.86 1ek1A1 ASN 102 H -0.03 0.47 -0.04 -0.55 8.53 8.38 1ek1A1 ASN 102 HA -0.03 0.13 0.55 -0.75 4.76 4.66 1ek1A1 ASN 102 HB2 -0.04 0.05 -0.30 -0.04 2.88 2.55 1ek1A1 ASN 102 HB3 -0.06 0.00 -0.08 -0.04 2.79 2.61 1ek1A1 ASN 102 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.83 1ek1A1 ASN 102 HD22 -0.06 0.43 -0.05 -0.04 7.74 8.02 1ek1A1 ARG 103 H -0.03 0.00 -0.10 -0.55 8.46 7.77 1ek1A1 ARG 103 HA -0.06 0.03 0.28 -0.75 4.34 3.84 1ek1A1 ARG 103 HB2 -0.03 0.05 -0.01 -0.04 1.90 1.87 1ek1A1 ARG 103 HB3 -0.03 0.04 0.01 -0.04 1.80 1.78 1ek1A1 ARG 103 HG2 -0.02 0.00 0.03 -0.04 1.67 1.64 1ek1A1 ARG 103 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 1ek1A1 ARG 103 HD2 -0.01 0.10 0.01 -0.04 3.22 3.28 1ek1A1 ARG 103 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1ek1A1 PRO 104 HA -0.07 0.12 0.41 -0.51 4.44 4.40 1ek1A1 PRO 104 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 1ek1A1 PRO 104 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1ek1A1 PRO 104 HG2 -0.05 0.06 0.02 -0.04 2.03 2.02 1ek1A1 PRO 104 HG3 -0.02 0.08 0.06 -0.04 2.03 2.10 1ek1A1 PRO 104 HD2 -0.04 -0.02 -0.29 -0.04 3.68 3.29 1ek1A1 PRO 104 HD3 -0.03 0.17 0.09 -0.04 3.65 3.84 1ek1A1 MET 105 H -0.09 0.22 -0.30 -0.55 8.47 7.74 1ek1A1 MET 105 HA -0.21 0.02 0.47 -0.75 4.52 4.05 1ek1A1 MET 105 HB2 -0.10 -0.08 0.08 -0.04 2.15 2.00 1ek1A1 MET 105 HB3 -0.12 0.39 0.23 -0.04 2.03 2.49 1ek1A1 MET 105 HG2 -0.13 0.57 0.23 -0.04 2.63 3.25 1ek1A1 MET 105 HG3 -0.31 -0.05 -0.16 -0.04 2.56 2.00 1ek1A1 MET 105 HE3 -0.57 -0.01 -0.10 -0.04 2.10 1.39 1ek1A1 LEU 106 H -0.11 0.51 0.09 -0.55 8.37 8.32 1ek1A1 LEU 106 HA -0.08 0.05 0.37 -0.75 4.35 3.94 1ek1A1 LEU 106 HB2 -0.04 -0.00 -0.06 -0.04 1.64 1.50 1ek1A1 LEU 106 HB3 -0.08 0.03 -0.00 -0.04 1.64 1.55 1ek1A1 LEU 106 HG 0.07 0.01 0.00 -0.04 1.64 1.68 1ek1A1 LEU 106 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1ek1A1 LEU 106 HD23 -0.20 -0.00 -0.09 -0.04 0.89 0.56 1ek1A1 GLN 107 H -0.15 0.53 -0.37 -0.55 8.47 7.93 1ek1A1 GLN 107 HA -0.17 0.03 0.46 -0.75 4.36 3.92 1ek1A1 GLN 107 HB2 -0.11 0.24 0.12 -0.04 2.15 2.36 1ek1A1 GLN 107 HB3 -0.14 0.04 -0.03 -0.04 2.02 1.85 1ek1A1 GLN 107 HG2 -0.06 -0.05 -0.07 -0.04 2.40 2.18 1ek1A1 GLN 107 HG3 -0.10 -0.03 0.00 -0.04 2.39 2.22 1ek1A1 GLN 107 HE21 -0.03 0.03 -0.09 -0.04 6.97 6.83 1ek1A1 GLN 107 HE22 -0.06 -0.03 -0.11 -0.04 7.69 7.45 1ek1A1 ALA 108 H -0.32 0.33 -0.29 -0.55 8.40 7.58 1ek1A1 ALA 108 HA -0.88 -0.01 0.29 -0.75 4.34 2.98 1ek1A1 ALA 108 HB3 -0.59 0.07 0.08 -0.04 1.41 0.93 1ek1A1 ALA 109 H -0.26 0.26 -0.71 -0.55 8.40 7.13 1ek1A1 ALA 109 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1ek1A1 ALA 109 HB3 -0.23 0.08 0.04 -0.04 1.41 1.26 1ek1A1 ILE 110 H -0.22 0.00 0.04 -0.55 8.25 7.52 1ek1A1 ILE 110 HA -0.13 0.07 0.39 -0.75 4.18 3.76 1ek1A1 ILE 110 HB -0.12 0.00 -0.07 -0.04 1.89 1.66 1ek1A1 ILE 110 HG12 -0.22 0.00 0.29 -0.04 1.49 1.52 1ek1A1 ILE 110 HG13 -0.22 -0.08 0.07 -0.04 1.21 0.93 1ek1A1 ILE 110 HG23 -0.12 -0.01 0.05 -0.04 0.93 0.81 1ek1A1 ILE 110 HD13 -0.47 -0.00 0.03 -0.04 0.88 0.40 1ek1A1 ALA 111 H -0.13 0.43 -0.58 -0.55 8.40 7.57 1ek1A1 ALA 111 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 1ek1A1 ALA 111 HB3 -0.02 0.10 0.11 -0.04 1.41 1.55 1ek1A1 LEU 112 H -0.08 0.49 0.10 -0.55 8.37 8.33 1ek1A1 LEU 112 HA -0.16 -0.02 0.28 -0.75 4.35 3.69 1ek1A1 LEU 112 HB2 -0.10 0.12 0.17 -0.04 1.64 1.78 1ek1A1 LEU 112 HB3 -0.44 -0.06 -0.04 -0.04 1.64 1.06 1ek1A1 LEU 112 HG -0.14 -0.02 0.09 -0.04 1.64 1.52 1ek1A1 LEU 112 HD13 0.01 0.11 -0.02 -0.04 0.93 0.99 1ek1A1 LEU 112 HD23 -1.16 -0.01 -0.04 -0.04 0.89 -0.36 1ek1A1 LYS 113 H -0.04 0.59 -0.44 -0.55 8.42 7.98 1ek1A1 LYS 113 HA 0.07 0.13 0.46 -0.75 4.32 4.22 1ek1A1 LYS 113 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 1ek1A1 LYS 113 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.78 1ek1A1 LYS 113 HG2 -0.01 0.02 -0.38 -0.04 1.46 1.05 1ek1A1 LYS 113 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.34 1ek1A1 LYS 113 HD2 -0.05 -0.03 0.07 -0.04 1.69 1.64 1ek1A1 LYS 113 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 1ek1A1 LYS 113 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1ek1A1 LYS 113 HE3 -0.11 0.23 0.02 -0.04 2.99 3.09 1ek1A1 LYS 114 H -0.00 0.74 0.11 -0.55 8.42 8.72 1ek1A1 LYS 114 HA 0.02 -0.08 0.51 -0.75 4.32 4.02 1ek1A1 LYS 114 HB2 0.00 0.01 0.27 -0.04 1.87 2.11 1ek1A1 LYS 114 HB3 0.02 0.08 0.33 -0.04 1.79 2.18 1ek1A1 LYS 114 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 1ek1A1 LYS 114 HG3 0.02 -0.08 0.09 -0.04 1.46 1.44 1ek1A1 LYS 114 HD2 0.02 -0.07 0.03 -0.04 1.69 1.62 1ek1A1 LYS 114 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1ek1A1 LYS 114 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.93 1ek1A1 LYS 114 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 1ek1A1 LYS 115 H 0.05 0.61 -0.24 -0.55 8.42 8.29 1ek1A1 LYS 115 HA 0.10 -0.06 0.26 -0.75 4.32 3.86 1ek1A1 LYS 115 HB2 0.07 -0.07 -0.15 -0.04 1.87 1.68 1ek1A1 LYS 115 HB3 0.11 0.12 0.04 -0.04 1.79 2.02 1ek1A1 LYS 115 HG2 0.40 0.01 -0.07 -0.04 1.46 1.76 1ek1A1 LYS 115 HG3 0.16 -0.03 0.09 -0.04 1.46 1.65 1ek1A1 LYS 115 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.70 1ek1A1 LYS 115 HD3 0.07 0.04 0.00 -0.04 1.68 1.74 1ek1A1 LYS 115 HE2 0.12 0.01 0.03 -0.04 2.99 3.10 1ek1A1 LYS 115 HE3 0.07 -0.03 0.05 -0.04 2.99 3.04 1ek1A1 GLY 116 H 0.20 0.31 -0.18 -0.55 8.43 8.21 1ek1A1 GLY 116 HA2 0.09 -0.02 0.29 -0.51 4.01 3.86 1ek1A1 GLY 116 HA3 0.11 0.10 1.03 -0.51 4.01 4.74 1ek1A1 PHE 117 H 0.52 0.48 0.24 -0.55 8.34 9.02 1ek1A1 PHE 117 HA 0.02 0.37 0.90 -0.75 4.62 5.15 1ek1A1 PHE 117 HB2 0.05 -0.11 -0.19 -0.04 3.15 2.86 1ek1A1 PHE 117 HB3 0.04 -0.13 0.18 -0.04 3.06 3.11 1ek1A1 PHE 117 HD2 0.04 -0.10 -0.32 -0.04 7.28 6.86 1ek1A1 PHE 117 HE2 0.06 -0.04 -0.18 -0.04 7.38 7.18 1ek1A1 PHE 117 HZ 0.06 -0.08 -0.10 -0.04 7.32 7.15 1ek1A1 THR 118 H 0.19 0.28 0.33 -0.55 8.28 8.54 1ek1A1 THR 118 HA 0.03 0.12 0.85 -0.75 4.39 4.63 1ek1A1 THR 118 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 1ek1A1 THR 118 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.12 1ek1A1 THR 119 H 0.04 0.15 0.22 -0.55 8.28 8.15 1ek1A1 THR 119 HA 0.16 0.36 1.19 -0.75 4.39 5.35 1ek1A1 THR 119 HB 0.51 -0.01 0.09 -0.04 4.32 4.87 1ek1A1 THR 119 HG23 0.08 0.02 -0.15 -0.04 1.22 1.13 1ek1A1 CYS 120 H 0.20 0.40 0.37 -0.55 8.50 8.92 1ek1A1 CYS 120 HA 0.23 0.09 0.74 -0.75 4.58 4.89 1ek1A1 CYS 120 HB2 0.08 -0.00 0.11 -0.04 2.97 3.11 1ek1A1 CYS 120 HB3 0.22 0.05 -0.13 -0.04 2.97 3.07 1ek1A1 ILE 121 H -0.01 0.56 0.34 -0.55 8.25 8.59 1ek1A1 ILE 121 HA -0.08 0.31 0.87 -0.75 4.18 4.52 1ek1A1 ILE 121 HB -0.12 -0.09 0.07 -0.04 1.89 1.71 1ek1A1 ILE 121 HG12 -0.38 -0.16 -0.41 -0.04 1.49 0.49 1ek1A1 ILE 121 HG13 -0.27 0.04 -0.12 -0.04 1.21 0.83 1ek1A1 ILE 121 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 1ek1A1 ILE 121 HD13 -1.34 0.04 -0.19 -0.04 0.88 -0.66 1ek1A1 VAL 122 H -0.01 0.30 0.05 -0.55 8.24 8.02 1ek1A1 VAL 122 HA -0.10 0.51 0.81 -0.75 4.13 4.59 1ek1A1 VAL 122 HB -0.22 0.07 0.03 -0.04 2.12 1.97 1ek1A1 VAL 122 HG13 -0.36 0.02 -0.28 -0.04 0.97 0.31 1ek1A1 VAL 122 HG23 -0.30 -0.03 0.00 -0.04 0.95 0.59 1ek1A1 THR 123 H -0.05 0.28 0.06 -0.55 8.28 8.03 1ek1A1 THR 123 HA 0.08 0.18 1.04 -0.75 4.39 4.94 1ek1A1 THR 123 HB 0.01 -0.24 0.11 -0.04 4.32 4.16 1ek1A1 THR 123 HG23 -0.07 0.02 -0.14 -0.04 1.22 0.99 1ek1A1 ASN 124 H 0.06 0.13 0.19 -0.55 8.53 8.37 1ek1A1 ASN 124 HA 0.01 0.03 0.75 -0.75 4.76 4.80 1ek1A1 ASN 124 HB2 0.09 -0.04 0.27 -0.04 2.88 3.16 1ek1A1 ASN 124 HB3 0.09 0.15 0.09 -0.04 2.79 3.08 1ek1A1 ASN 124 HD21 0.00 0.63 0.31 -0.04 7.03 7.93 1ek1A1 ASN 124 HD22 0.00 0.02 0.11 -0.04 7.74 7.83 1ek1A1 ASN 125 H -0.00 -0.03 0.12 -0.55 8.53 8.07 1ek1A1 ASN 125 HA -0.16 0.20 0.62 -0.75 4.76 4.67 1ek1A1 ASN 125 HB2 -0.08 -0.12 0.06 -0.04 2.88 2.70 1ek1A1 ASN 125 HB3 -0.07 -0.00 0.18 -0.04 2.79 2.85 1ek1A1 ASN 125 HD21 -0.43 0.05 -0.03 -0.04 7.03 6.58 1ek1A1 ASN 125 HD22 -0.63 0.08 0.01 -0.04 7.74 7.16 1ek1A1 TRP 126 H -0.13 0.20 0.16 -0.55 7.97 7.65 1ek1A1 TRP 126 HA -0.06 0.22 0.30 -0.75 4.62 4.33 1ek1A1 TRP 126 HB2 -0.10 0.05 0.03 -0.04 3.23 3.17 1ek1A1 TRP 126 HB3 -0.06 0.43 0.49 -0.04 3.23 4.05 1ek1A1 TRP 126 HD1 -0.03 -0.10 -0.84 -0.04 7.22 6.22 1ek1A1 TRP 126 HE1 -0.30 -0.11 -0.21 -0.04 10.20 9.54 1ek1A1 TRP 126 HE3 0.01 0.30 -0.17 -0.04 7.59 7.68 1ek1A1 TRP 126 HZ2 0.22 -0.04 -0.12 -0.04 7.44 7.45 1ek1A1 TRP 126 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.06 1ek1A1 TRP 126 HH2 0.05 0.03 -0.10 -0.04 7.19 7.14 1ek1A1 LEU 127 H 0.30 0.35 0.09 -0.55 8.37 8.56 1ek1A1 LEU 127 HA 0.05 0.18 1.07 -0.75 4.35 4.89 1ek1A1 LEU 127 HB2 0.09 -0.08 0.10 -0.04 1.64 1.71 1ek1A1 LEU 127 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 1ek1A1 LEU 127 HG 0.06 -0.18 -0.38 -0.04 1.64 1.10 1ek1A1 LEU 127 HD13 0.06 0.03 0.04 -0.04 0.93 1.02 1ek1A1 LEU 127 HD23 0.01 0.05 -0.08 -0.04 0.89 0.83 1ek1A1 ASP 128 H 0.03 0.29 0.10 -0.55 8.40 8.27 1ek1A1 ASP 128 HA 0.17 0.02 0.66 -0.75 4.63 4.72 1ek1A1 ASP 128 HB2 -0.04 0.13 0.13 -0.04 2.71 2.88 1ek1A1 ASP 128 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.70 1ek1A1 ASP 129 H 0.14 0.09 0.28 -0.55 8.40 8.36 1ek1A1 ASP 129 HA 0.03 0.22 0.71 -0.75 4.63 4.84 1ek1A1 ASP 129 HB2 0.07 0.02 0.17 -0.04 2.71 2.92 1ek1A1 ASP 129 HB3 0.05 0.10 0.16 -0.04 2.70 2.96 1ek1A1 GLY 130 H -0.01 -0.16 -0.39 -0.55 8.43 7.33 1ek1A1 GLY 130 HA2 0.03 0.07 0.27 -0.51 4.01 3.86 1ek1A1 GLY 130 HA3 -0.12 -0.00 0.23 -0.51 4.01 3.61 1ek1A1 ASP 131 H -0.03 0.00 0.20 -0.55 8.40 8.02 1ek1A1 ASP 131 HA -0.01 0.31 0.95 -0.75 4.63 5.12 1ek1A1 ASP 131 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.76 1ek1A1 ASP 131 HB3 -0.00 0.07 0.08 -0.04 2.70 2.80 1ek1A1 LYS 132 H -0.05 -0.03 0.13 -0.55 8.42 7.92 1ek1A1 LYS 132 HA -0.02 0.16 0.56 -0.75 4.32 4.26 1ek1A1 LYS 132 HB2 -0.04 0.03 0.28 -0.04 1.87 2.10 1ek1A1 LYS 132 HB3 -0.02 -0.02 0.23 -0.04 1.79 1.94 1ek1A1 LYS 132 HG2 0.01 -0.01 0.27 -0.04 1.46 1.69 1ek1A1 LYS 132 HG3 -0.00 0.00 0.11 -0.04 1.46 1.53 1ek1A1 LYS 132 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 1ek1A1 LYS 132 HD3 -0.01 -0.20 0.04 -0.04 1.68 1.47 1ek1A1 LYS 132 HE2 0.02 0.02 -0.35 -0.04 2.99 2.63 1ek1A1 LYS 132 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1ek1A1 ARG 133 H -0.03 0.18 -1.70 -0.55 8.46 6.35 1ek1A1 ARG 133 HA -0.06 0.04 0.29 -0.75 4.34 3.86 1ek1A1 ARG 133 HB2 -0.03 0.18 -0.50 -0.04 1.90 1.51 1ek1A1 ARG 133 HB3 -0.03 -0.02 -0.05 -0.04 1.80 1.66 1ek1A1 ARG 133 HG2 -0.03 -0.07 -0.06 -0.04 1.67 1.47 1ek1A1 ARG 133 HG3 -0.03 -0.09 -0.22 -0.04 1.67 1.30 1ek1A1 ARG 133 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1ek1A1 ARG 133 HD3 0.00 -0.03 0.12 -0.04 3.22 3.28 1ek1A1 ASP 134 H -0.03 0.25 -0.07 -0.55 8.40 8.00 1ek1A1 ASP 134 HA -0.03 -0.00 0.32 -0.75 4.63 4.16 1ek1A1 ASP 134 HB2 -0.03 0.06 -0.03 -0.04 2.71 2.66 1ek1A1 ASP 134 HB3 -0.03 0.05 0.09 -0.04 2.70 2.77 1ek1A1 SER 135 H -0.03 0.05 -0.52 -0.55 8.46 7.42 1ek1A1 SER 135 HA -0.02 0.04 0.29 -0.75 4.49 4.05 1ek1A1 SER 135 HB2 -0.02 0.08 -0.03 -0.04 3.95 3.95 1ek1A1 SER 135 HB3 -0.02 0.10 -0.15 -0.04 3.93 3.81 1ek1A1 LEU 136 H -0.05 0.57 -0.45 -0.55 8.37 7.90 1ek1A1 LEU 136 HA -0.07 0.08 0.49 -0.75 4.35 4.09 1ek1A1 LEU 136 HB2 -0.09 0.02 0.14 -0.04 1.64 1.67 1ek1A1 LEU 136 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.53 1ek1A1 LEU 136 HG -0.21 -0.06 -0.04 -0.04 1.64 1.28 1ek1A1 LEU 136 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 1ek1A1 LEU 136 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 1ek1A1 ALA 137 H -0.05 0.21 0.02 -0.55 8.40 8.03 1ek1A1 ALA 137 HA -0.05 -0.02 0.32 -0.75 4.34 3.84 1ek1A1 ALA 137 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.45 1ek1A1 GLN 138 H -0.03 0.39 -0.06 -0.55 8.47 8.22 1ek1A1 GLN 138 HA -0.02 -0.03 0.35 -0.75 4.36 3.91 1ek1A1 GLN 138 HB2 -0.02 0.08 -0.01 -0.04 2.15 2.16 1ek1A1 GLN 138 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 1ek1A1 GLN 138 HG2 -0.03 -0.07 0.00 -0.04 2.40 2.26 1ek1A1 GLN 138 HG3 -0.03 0.39 -0.07 -0.04 2.39 2.64 1ek1A1 GLN 138 HE21 -0.04 0.05 -0.05 -0.04 6.97 6.88 1ek1A1 GLN 138 HE22 -0.04 -0.04 -0.05 -0.04 7.69 7.51 1ek1A1 MET 139 H -0.03 0.46 -0.12 -0.55 8.47 8.24 1ek1A1 MET 139 HA -0.01 -0.05 0.40 -0.75 4.52 4.11 1ek1A1 MET 139 HB2 -0.02 -0.05 0.18 -0.04 2.15 2.22 1ek1A1 MET 139 HB3 -0.03 0.46 0.36 -0.04 2.03 2.78 1ek1A1 MET 139 HG2 -0.06 -0.04 -0.03 -0.04 2.63 2.46 1ek1A1 MET 139 HG3 -0.05 0.02 -0.60 -0.04 2.56 1.88 1ek1A1 MET 139 HE3 -0.04 0.02 -0.14 -0.04 2.10 1.91 1ek1A1 MET 140 H -0.03 0.57 -0.64 -0.55 8.47 7.82 1ek1A1 MET 140 HA -0.02 0.01 0.68 -0.75 4.52 4.43 1ek1A1 MET 140 HB2 -0.05 0.26 0.17 -0.04 2.15 2.49 1ek1A1 MET 140 HB3 -0.04 -0.12 -0.04 -0.04 2.03 1.78 1ek1A1 MET 140 HG2 -0.08 0.21 -0.12 -0.04 2.63 2.60 1ek1A1 MET 140 HG3 -0.10 -0.12 -0.14 -0.04 2.56 2.16 1ek1A1 MET 140 HE3 -0.05 -0.02 -0.01 -0.04 2.10 1.98 1ek1A1 CYS 141 H -0.02 0.82 0.34 -0.55 8.50 9.09 1ek1A1 CYS 141 HA -0.02 -0.02 0.41 -0.75 4.58 4.20 1ek1A1 CYS 141 HB2 -0.02 -0.05 0.02 -0.04 2.97 2.88 1ek1A1 CYS 141 HB3 -0.02 0.02 0.12 -0.04 2.97 3.05 1ek1A1 GLU 142 H 0.01 0.55 -0.51 -0.55 8.60 8.11 1ek1A1 GLU 142 HA 0.04 0.02 0.40 -0.75 4.29 4.00 1ek1A1 GLU 142 HB2 0.03 0.01 -0.02 -0.04 2.09 2.07 1ek1A1 GLU 142 HB3 0.04 0.13 0.06 -0.04 1.99 2.18 1ek1A1 GLU 142 HG2 0.07 -0.02 -0.15 -0.04 2.34 2.19 1ek1A1 GLU 142 HG3 0.10 -0.03 -0.14 -0.04 2.34 2.23 1ek1A1 LEU 143 H 0.07 0.38 -0.04 -0.55 8.37 8.24 1ek1A1 LEU 143 HA 0.30 -0.01 0.34 -0.75 4.35 4.23 1ek1A1 LEU 143 HB2 0.08 0.08 0.13 -0.04 1.64 1.89 1ek1A1 LEU 143 HB3 0.24 -0.07 -0.01 -0.04 1.64 1.76 1ek1A1 LEU 143 HG 0.08 0.05 0.16 -0.04 1.64 1.88 1ek1A1 LEU 143 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 1ek1A1 LEU 143 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 1ek1A1 SER 144 H 0.05 0.54 -0.42 -0.55 8.46 8.08 1ek1A1 SER 144 HA 0.05 -0.05 0.23 -0.75 4.49 3.96 1ek1A1 SER 144 HB2 -0.01 -0.10 0.06 -0.04 3.95 3.86 1ek1A1 SER 144 HB3 -0.02 0.26 -0.08 -0.04 3.93 4.05 1ek1A1 GLN 145 H -0.17 0.19 -0.02 -0.55 8.47 7.92 1ek1A1 GLN 145 HA -0.15 0.02 0.32 -0.75 4.36 3.80 1ek1A1 GLN 145 HB2 -0.64 0.05 0.03 -0.04 2.15 1.55 1ek1A1 GLN 145 HB3 -0.30 -0.06 0.09 -0.04 2.02 1.71 1ek1A1 GLN 145 HG2 -0.14 0.03 0.14 -0.04 2.40 2.38 1ek1A1 GLN 145 HG3 -0.14 -0.04 0.08 -0.04 2.39 2.26 1ek1A1 GLN 145 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.87 1ek1A1 GLN 145 HE22 -0.07 -0.03 0.01 -0.04 7.69 7.56 1ek1A1 HIS 146 H -0.26 0.64 -0.49 -0.55 8.41 7.76 1ek1A1 HIS 146 HA -0.18 0.13 0.76 -0.75 4.63 4.58 1ek1A1 HIS 146 HB2 -0.35 0.05 0.06 -0.04 3.26 2.98 1ek1A1 HIS 146 HB3 -0.39 -0.12 0.10 -0.04 3.20 2.75 1ek1A1 HIS 146 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.95 1ek1A1 HIS 146 HE1 -0.05 -0.06 -0.12 -0.04 7.75 7.47 1ek1A1 PHE 147 H 0.09 0.66 0.01 -0.55 8.34 8.54 1ek1A1 PHE 147 HA 0.04 0.06 0.76 -0.75 4.62 4.73 1ek1A1 PHE 147 HB2 0.04 0.04 -0.13 -0.04 3.15 3.05 1ek1A1 PHE 147 HB3 0.06 -0.07 -0.15 -0.04 3.06 2.86 1ek1A1 PHE 147 HD2 0.12 0.03 -0.24 -0.04 7.28 7.15 1ek1A1 PHE 147 HE2 0.38 -0.03 -0.07 -0.04 7.38 7.62 1ek1A1 PHE 147 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.12 1ek1A1 ASP 148 H 0.05 0.45 0.27 -0.55 8.40 8.63 1ek1A1 ASP 148 HA -0.12 0.22 0.87 -0.75 4.63 4.84 1ek1A1 ASP 148 HB2 -0.64 0.01 0.07 -0.04 2.71 2.11 1ek1A1 ASP 148 HB3 -0.37 -0.00 0.12 -0.04 2.70 2.40 1ek1A1 PHE 149 H 0.09 0.27 0.21 -0.55 8.34 8.36 1ek1A1 PHE 149 HA 0.04 0.23 1.02 -0.75 4.62 5.15 1ek1A1 PHE 149 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 1ek1A1 PHE 149 HB3 0.03 -0.03 -0.15 -0.04 3.06 2.87 1ek1A1 PHE 149 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 1ek1A1 PHE 149 HE2 -0.00 0.00 -0.06 -0.04 7.38 7.29 1ek1A1 PHE 149 HZ -0.01 0.05 -0.02 -0.04 7.32 7.31 1ek1A1 LEU 150 H 0.18 0.23 0.08 -0.55 8.37 8.32 1ek1A1 LEU 150 HA 0.04 0.18 1.13 -0.75 4.35 4.95 1ek1A1 LEU 150 HB2 0.05 0.08 -0.06 -0.04 1.64 1.67 1ek1A1 LEU 150 HB3 0.03 -0.02 0.15 -0.04 1.64 1.76 1ek1A1 LEU 150 HG -0.03 -0.10 -0.14 -0.04 1.64 1.33 1ek1A1 LEU 150 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.78 1ek1A1 LEU 150 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 1ek1A1 ILE 151 H -0.01 0.88 0.28 -0.55 8.25 8.86 1ek1A1 ILE 151 HA -0.04 0.18 0.99 -0.75 4.18 4.55 1ek1A1 ILE 151 HB -0.09 -0.10 0.48 -0.04 1.89 2.14 1ek1A1 ILE 151 HG12 0.06 0.03 -0.18 -0.04 1.49 1.36 1ek1A1 ILE 151 HG13 0.05 0.06 -0.14 -0.04 1.21 1.13 1ek1A1 ILE 151 HG23 -0.16 -0.01 -0.12 -0.04 0.93 0.61 1ek1A1 ILE 151 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1ek1A1 GLU 152 H -0.09 0.28 0.06 -0.55 8.60 8.30 1ek1A1 GLU 152 HA -0.09 0.29 1.04 -0.75 4.29 4.78 1ek1A1 GLU 152 HB2 -0.08 -0.02 -0.04 -0.04 2.09 1.91 1ek1A1 GLU 152 HB3 -0.09 -0.06 -0.01 -0.04 1.99 1.80 1ek1A1 GLU 152 HG2 -0.08 0.02 -0.20 -0.04 2.34 2.05 1ek1A1 GLU 152 HG3 -0.06 -0.14 -0.46 -0.04 2.34 1.64 1ek1A1 SER 153 H -0.07 0.45 0.32 -0.55 8.46 8.61 1ek1A1 SER 153 HA -0.11 0.19 0.15 -0.75 4.49 3.96 1ek1A1 SER 153 HB2 -0.02 0.04 -0.32 -0.04 3.95 3.61 1ek1A1 SER 153 HB3 -0.04 -0.00 0.11 -0.04 3.93 3.95 1ek1A1 CYS 154 H -0.02 -0.20 -0.17 -0.55 8.50 7.56 1ek1A1 CYS 154 HA 0.00 0.11 -0.22 -0.75 4.58 3.72 1ek1A1 CYS 154 HB2 0.05 0.08 -0.06 -0.04 2.97 3.00 1ek1A1 CYS 154 HB3 0.04 -0.19 -0.06 -0.04 2.97 2.71 1ek1A1 GLN 155 H -0.07 0.31 -0.78 -0.55 8.47 7.39 1ek1A1 GLN 155 HA -0.04 0.22 0.90 -0.75 4.36 4.69 1ek1A1 GLN 155 HB2 -0.08 0.03 0.18 -0.04 2.15 2.24 1ek1A1 GLN 155 HB3 -0.05 0.02 0.04 -0.04 2.02 1.99 1ek1A1 GLN 155 HG2 -0.05 -0.11 -0.14 -0.04 2.40 2.06 1ek1A1 GLN 155 HG3 -0.03 0.02 -0.02 -0.04 2.39 2.32 1ek1A1 GLN 155 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1ek1A1 GLN 155 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 1ek1A1 VAL 156 H -0.17 0.25 0.12 -0.55 8.24 7.89 1ek1A1 VAL 156 HA -0.13 0.08 0.38 -0.75 4.13 3.70 1ek1A1 VAL 156 HB -0.61 -0.04 0.20 -0.04 2.12 1.62 1ek1A1 VAL 156 HG13 -0.76 0.00 0.05 -0.04 0.97 0.22 1ek1A1 VAL 156 HG23 -0.40 -0.01 -0.16 -0.04 0.95 0.34 1ek1A1 GLY 157 H -0.07 0.31 -1.31 -0.55 8.43 6.81 1ek1A1 GLY 157 HA2 -0.04 0.37 0.37 -0.51 4.01 4.20 1ek1A1 GLY 157 HA3 -0.04 -0.06 0.26 -0.51 4.01 3.66 1ek1A1 MET 158 H -0.15 0.35 -0.59 -0.55 8.47 7.54 1ek1A1 MET 158 HA -0.04 0.14 1.04 -0.75 4.52 4.90 1ek1A1 MET 158 HB2 -0.09 -0.13 0.04 -0.04 2.15 1.93 1ek1A1 MET 158 HB3 -0.03 -0.05 0.08 -0.04 2.03 1.99 1ek1A1 MET 158 HG2 -0.04 -0.03 0.02 -0.04 2.63 2.54 1ek1A1 MET 158 HG3 -0.14 0.57 0.21 -0.04 2.56 3.16 1ek1A1 MET 158 HE3 0.14 0.02 -0.04 -0.04 2.10 2.18 1ek1A1 ILE 159 H -0.02 0.14 0.11 -0.55 8.25 7.94 1ek1A1 ILE 159 HA -0.04 0.11 0.46 -0.75 4.18 3.96 1ek1A1 ILE 159 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1ek1A1 ILE 159 HG12 0.01 0.11 -0.04 -0.04 1.49 1.53 1ek1A1 ILE 159 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 1ek1A1 ILE 159 HG23 0.01 0.05 -0.15 -0.04 0.93 0.80 1ek1A1 ILE 159 HD13 0.02 0.03 -0.63 -0.04 0.88 0.26 1ek1A1 LYS 160 H 0.01 0.15 0.15 -0.55 8.42 8.17 1ek1A1 LYS 160 HA 0.09 0.11 0.70 -0.75 4.32 4.47 1ek1A1 LYS 160 HB2 0.04 -0.07 0.11 -0.04 1.87 1.91 1ek1A1 LYS 160 HB3 0.09 0.00 -0.06 -0.04 1.79 1.78 1ek1A1 LYS 160 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.37 1ek1A1 LYS 160 HG3 -0.05 0.03 -0.20 -0.04 1.46 1.21 1ek1A1 LYS 160 HD2 0.22 -0.09 -0.03 -0.04 1.69 1.75 1ek1A1 LYS 160 HD3 0.22 0.18 -0.03 -0.04 1.68 2.01 1ek1A1 LYS 160 HE2 0.08 0.11 -0.01 -0.04 2.99 3.13 1ek1A1 LYS 160 HE3 0.08 -0.08 -0.00 -0.04 2.99 2.94 1ek1A1 PRO 161 HA 0.28 0.04 0.36 -0.51 4.44 4.61 1ek1A1 PRO 161 HB2 0.06 0.04 0.24 -0.04 2.28 2.58 1ek1A1 PRO 161 HB3 0.15 -0.03 0.16 -0.04 2.02 2.26 1ek1A1 PRO 161 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 1ek1A1 PRO 161 HG3 -0.02 -0.00 -0.04 -0.04 2.03 1.93 1ek1A1 PRO 161 HD2 0.01 0.07 0.07 -0.04 3.68 3.79 1ek1A1 PRO 161 HD3 -0.03 0.21 0.62 -0.04 3.65 4.40 1ek1A1 GLU 162 H 0.10 0.32 0.02 -0.55 8.60 8.50 1ek1A1 GLU 162 HA 0.08 0.14 0.55 -0.75 4.29 4.30 1ek1A1 GLU 162 HB2 0.05 0.10 0.18 -0.04 2.09 2.39 1ek1A1 GLU 162 HB3 0.06 -0.04 0.06 -0.04 1.99 2.03 1ek1A1 GLU 162 HG2 0.03 0.03 0.00 -0.04 2.34 2.37 1ek1A1 GLU 162 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.27 1ek1A1 PRO 163 HA 0.24 0.01 0.25 -0.51 4.44 4.43 1ek1A1 PRO 163 HB2 0.06 0.04 -0.05 -0.04 2.28 2.30 1ek1A1 PRO 163 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1ek1A1 PRO 163 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 1ek1A1 PRO 163 HG3 -0.02 0.06 0.12 -0.04 2.03 2.14 1ek1A1 PRO 163 HD2 0.05 0.05 0.27 -0.04 3.68 4.01 1ek1A1 PRO 163 HD3 0.02 0.33 0.34 -0.04 3.65 4.31 1ek1A1 GLN 164 H 0.14 0.11 -1.00 -0.55 8.47 7.16 1ek1A1 GLN 164 HA 0.09 0.05 0.32 -0.75 4.36 4.07 1ek1A1 GLN 164 HB2 0.01 -0.18 0.17 -0.04 2.15 2.10 1ek1A1 GLN 164 HB3 0.04 0.06 0.01 -0.04 2.02 2.08 1ek1A1 GLN 164 HG2 0.06 -0.03 -0.07 -0.04 2.40 2.32 1ek1A1 GLN 164 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1ek1A1 GLN 164 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 1ek1A1 GLN 164 HE22 0.06 -0.09 -0.12 -0.04 7.69 7.49 1ek1A1 ILE 165 H -0.02 0.32 0.02 -0.55 8.25 8.02 1ek1A1 ILE 165 HA -0.12 0.06 0.28 -0.75 4.18 3.65 1ek1A1 ILE 165 HB -0.51 -0.02 -0.18 -0.04 1.89 1.14 1ek1A1 ILE 165 HG12 -0.13 0.21 -0.20 -0.04 1.49 1.34 1ek1A1 ILE 165 HG13 -0.06 0.01 0.10 -0.04 1.21 1.22 1ek1A1 ILE 165 HG23 -0.27 0.01 -0.08 -0.04 0.93 0.54 1ek1A1 ILE 165 HD13 -0.19 0.09 -0.22 -0.04 0.88 0.51 1ek1A1 TYR 166 H -0.03 0.13 -0.60 -0.55 8.29 7.24 1ek1A1 TYR 166 HA -0.01 0.05 0.31 -0.75 4.56 4.16 1ek1A1 TYR 166 HB2 0.03 0.14 0.02 -0.04 3.06 3.21 1ek1A1 TYR 166 HB3 0.03 0.03 -0.07 -0.04 2.98 2.92 1ek1A1 TYR 166 HD2 0.07 -0.01 -0.20 -0.04 7.15 6.96 1ek1A1 TYR 166 HE2 0.18 0.02 -0.42 -0.04 6.85 6.59 1ek1A1 ASN 167 H 0.18 0.51 0.05 -0.55 8.53 8.73 1ek1A1 ASN 167 HA 0.06 0.03 0.42 -0.75 4.76 4.52 1ek1A1 ASN 167 HB2 0.10 0.16 0.22 -0.04 2.88 3.31 1ek1A1 ASN 167 HB3 0.05 -0.02 -0.02 -0.04 2.79 2.75 1ek1A1 ASN 167 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 1ek1A1 ASN 167 HD22 0.07 0.08 0.03 -0.04 7.74 7.87 1ek1A1 PHE 168 H 0.17 0.74 -0.15 -0.55 8.34 8.56 1ek1A1 PHE 168 HA -0.05 0.01 0.30 -0.75 4.62 4.12 1ek1A1 PHE 168 HB2 -0.05 -0.05 -0.10 -0.04 3.15 2.91 1ek1A1 PHE 168 HB3 -0.09 0.04 0.04 -0.04 3.06 3.01 1ek1A1 PHE 168 HD2 -0.09 0.05 -0.34 -0.04 7.28 6.86 1ek1A1 PHE 168 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.20 1ek1A1 PHE 168 HZ -0.08 0.01 -0.01 -0.04 7.32 7.19 1ek1A1 LEU 169 H 0.13 0.72 -0.14 -0.55 8.37 8.53 1ek1A1 LEU 169 HA 0.08 -0.01 0.42 -0.75 4.35 4.08 1ek1A1 LEU 169 HB2 -0.07 0.07 0.09 -0.04 1.64 1.68 1ek1A1 LEU 169 HB3 -0.04 0.05 0.18 -0.04 1.64 1.78 1ek1A1 LEU 169 HG -0.07 -0.03 -0.11 -0.04 1.64 1.39 1ek1A1 LEU 169 HD13 -0.29 -0.03 -0.14 -0.04 0.93 0.43 1ek1A1 LEU 169 HD23 -0.07 0.00 -0.32 -0.04 0.89 0.46 1ek1A1 LEU 170 H -0.01 0.64 -0.00 -0.55 8.37 8.45 1ek1A1 LEU 170 HA -0.04 -0.02 0.20 -0.75 4.35 3.74 1ek1A1 LEU 170 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1ek1A1 LEU 170 HB3 -0.02 0.11 0.03 -0.04 1.64 1.72 1ek1A1 LEU 170 HG 0.01 -0.06 -0.07 -0.04 1.64 1.47 1ek1A1 LEU 170 HD13 0.06 0.14 -0.17 -0.04 0.93 0.92 1ek1A1 LEU 170 HD23 0.01 -0.00 -0.31 -0.04 0.89 0.55 1ek1A1 ASP 171 H -0.13 0.42 -0.65 -0.55 8.40 7.50 1ek1A1 ASP 171 HA -0.12 -0.03 0.45 -0.75 4.63 4.18 1ek1A1 ASP 171 HB2 -0.32 0.10 0.19 -0.04 2.71 2.64 1ek1A1 ASP 171 HB3 -0.27 -0.06 -0.04 -0.04 2.70 2.29 1ek1A1 THR 172 H -0.43 0.71 0.09 -0.55 8.28 8.10 1ek1A1 THR 172 HA -0.44 -0.08 0.32 -0.75 4.39 3.44 1ek1A1 THR 172 HB -0.36 0.09 0.19 -0.04 4.32 4.20 1ek1A1 THR 172 HG23 -0.75 -0.04 -0.12 -0.04 1.22 0.27 1ek1A1 LEU 173 H -0.22 0.00 -0.34 -0.55 8.37 7.27 1ek1A1 LEU 173 HA -0.09 0.13 0.80 -0.75 4.35 4.44 1ek1A1 LEU 173 HB2 0.08 0.05 -0.25 -0.04 1.64 1.48 1ek1A1 LEU 173 HB3 0.35 -0.04 -0.05 -0.04 1.64 1.85 1ek1A1 LEU 173 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 1ek1A1 LEU 173 HD13 0.08 -0.04 -0.20 -0.04 0.93 0.74 1ek1A1 LEU 173 HD23 -0.07 -0.04 -0.28 -0.04 0.89 0.45 1ek1A1 LYS 174 H -0.10 0.33 -0.20 -0.55 8.42 7.90 1ek1A1 LYS 174 HA -0.06 0.01 0.48 -0.75 4.32 4.00 1ek1A1 LYS 174 HB2 -0.02 0.34 0.54 -0.04 1.87 2.68 1ek1A1 LYS 174 HB3 -0.03 -0.16 0.16 -0.04 1.79 1.71 1ek1A1 LYS 174 HG2 -0.05 -0.18 -0.00 -0.04 1.46 1.19 1ek1A1 LYS 174 HG3 -0.09 0.36 -0.01 -0.04 1.46 1.68 1ek1A1 LYS 174 HD2 -0.05 0.18 -0.41 -0.04 1.69 1.37 1ek1A1 LYS 174 HD3 -0.03 -0.14 -0.05 -0.04 1.68 1.42 1ek1A1 LYS 174 HE2 -0.09 -0.11 -0.07 -0.04 2.99 2.68 1ek1A1 LYS 174 HE3 -0.12 0.19 -0.10 -0.04 2.99 2.91 1ek1A1 ALA 175 H -0.03 0.44 0.22 -0.55 8.40 8.49 1ek1A1 ALA 175 HA -0.01 0.07 0.50 -0.75 4.34 4.15 1ek1A1 ALA 175 HB3 0.00 0.03 -0.17 -0.04 1.41 1.24 1ek1A1 LYS 176 H -0.00 0.13 0.09 -0.55 8.42 8.09 1ek1A1 LYS 176 HA 0.00 0.17 0.57 -0.75 4.32 4.31 1ek1A1 LYS 176 HB2 -0.00 0.03 0.14 -0.04 1.87 1.99 1ek1A1 LYS 176 HB3 0.01 -0.14 0.03 -0.04 1.79 1.64 1ek1A1 LYS 176 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1ek1A1 LYS 176 HG3 0.00 0.06 0.08 -0.04 1.46 1.56 1ek1A1 LYS 176 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 1ek1A1 LYS 176 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1ek1A1 LYS 176 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1ek1A1 LYS 176 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 1ek1A1 PRO 177 HA 0.04 0.03 0.16 -0.51 4.44 4.16 1ek1A1 PRO 177 HB2 0.02 0.16 -0.33 -0.04 2.28 2.10 1ek1A1 PRO 177 HB3 0.03 -0.10 -0.26 -0.04 2.02 1.65 1ek1A1 PRO 177 HG2 0.01 0.09 -0.01 -0.04 2.03 2.09 1ek1A1 PRO 177 HG3 0.02 -0.01 -0.00 -0.04 2.03 2.00 1ek1A1 PRO 177 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1ek1A1 PRO 177 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 1ek1A1 ASN 178 H 0.02 -0.11 -0.55 -0.55 8.53 7.35 1ek1A1 ASN 178 HA 0.03 0.36 0.69 -0.75 4.76 5.09 1ek1A1 ASN 178 HB2 0.02 -0.01 0.07 -0.04 2.88 2.93 1ek1A1 ASN 178 HB3 0.02 0.01 0.11 -0.04 2.79 2.88 1ek1A1 ASN 178 HD21 0.00 -0.01 0.04 -0.04 7.03 7.03 1ek1A1 ASN 178 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1ek1A1 GLU 179 H 0.01 0.02 0.01 -0.55 8.60 8.10 1ek1A1 GLU 179 HA 0.03 0.12 0.44 -0.75 4.29 4.13 1ek1A1 GLU 179 HB2 -0.02 0.10 0.23 -0.04 2.09 2.36 1ek1A1 GLU 179 HB3 -0.00 -0.06 0.15 -0.04 1.99 2.03 1ek1A1 GLU 179 HG2 -0.00 -0.14 0.14 -0.04 2.34 2.29 1ek1A1 GLU 179 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 1ek1A1 VAL 180 H 0.05 0.72 -0.18 -0.55 8.24 8.28 1ek1A1 VAL 180 HA 0.07 0.20 0.77 -0.75 4.13 4.41 1ek1A1 VAL 180 HB 0.01 -0.05 -0.19 -0.04 2.12 1.86 1ek1A1 VAL 180 HG13 0.02 -0.03 -0.38 -0.04 0.97 0.55 1ek1A1 VAL 180 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 1ek1A1 VAL 181 H 0.10 0.55 0.41 -0.55 8.24 8.74 1ek1A1 VAL 181 HA 0.12 0.28 1.05 -0.75 4.13 4.83 1ek1A1 VAL 181 HB 0.11 -0.01 0.15 -0.04 2.12 2.33 1ek1A1 VAL 181 HG13 0.14 -0.01 0.13 -0.04 0.97 1.19 1ek1A1 VAL 181 HG23 0.11 -0.04 -0.19 -0.04 0.95 0.79 1ek1A1 PHE 182 H 0.20 0.81 0.43 -0.55 8.34 9.22 1ek1A1 PHE 182 HA -0.04 0.38 0.92 -0.75 4.62 5.13 1ek1A1 PHE 182 HB2 0.05 0.08 -0.32 -0.04 3.15 2.92 1ek1A1 PHE 182 HB3 0.07 -0.08 -0.07 -0.04 3.06 2.94 1ek1A1 PHE 182 HD2 0.09 0.13 -0.19 -0.04 7.28 7.26 1ek1A1 PHE 182 HE2 0.10 -0.05 -0.35 -0.04 7.38 7.04 1ek1A1 PHE 182 HZ 0.02 0.09 -0.07 -0.04 7.32 7.32 1ek1A1 LEU 183 H 0.22 0.17 0.14 -0.55 8.37 8.35 1ek1A1 LEU 183 HA -0.15 0.20 0.84 -0.75 4.35 4.48 1ek1A1 LEU 183 HB2 0.09 -0.02 -0.13 -0.04 1.64 1.53 1ek1A1 LEU 183 HB3 0.09 0.00 -0.03 -0.04 1.64 1.66 1ek1A1 LEU 183 HG 0.28 0.15 0.30 -0.04 1.64 2.34 1ek1A1 LEU 183 HD13 0.50 -0.05 -0.06 -0.04 0.93 1.28 1ek1A1 LEU 183 HD23 0.26 -0.00 -0.31 -0.04 0.89 0.80 1ek1A1 ASP 184 H -0.16 0.38 0.37 -0.55 8.40 8.45 1ek1A1 ASP 184 HA -0.05 0.09 1.00 -0.75 4.63 4.92 1ek1A1 ASP 184 HB2 -0.35 0.09 -0.08 -0.04 2.71 2.32 1ek1A1 ASP 184 HB3 -0.00 -0.36 0.02 -0.04 2.70 2.33 1ek1A1 ASP 185 H -0.00 0.07 0.10 -0.55 8.40 8.01 1ek1A1 ASP 185 HA -0.02 0.30 0.29 -0.75 4.63 4.45 1ek1A1 ASP 185 HB2 -0.15 0.12 0.04 -0.04 2.71 2.67 1ek1A1 ASP 185 HB3 -0.07 0.05 -0.13 -0.04 2.70 2.50 1ek1A1 PHE 186 H 0.12 -0.14 -0.53 -0.55 8.34 7.24 1ek1A1 PHE 186 HA 0.03 0.30 0.68 -0.75 4.62 4.88 1ek1A1 PHE 186 HB2 0.00 -0.06 0.03 -0.04 3.15 3.08 1ek1A1 PHE 186 HB3 0.01 -0.14 -0.08 -0.04 3.06 2.81 1ek1A1 PHE 186 HD2 0.03 -0.07 0.02 -0.04 7.28 7.22 1ek1A1 PHE 186 HE2 0.04 0.03 0.00 -0.04 7.38 7.41 1ek1A1 PHE 186 HZ 0.03 0.09 0.00 -0.04 7.32 7.41 1ek1A1 GLY 187 H 0.07 0.16 -0.07 -0.55 8.43 8.04 1ek1A1 GLY 187 HA2 0.00 0.05 0.37 -0.51 4.01 3.93 1ek1A1 GLY 187 HA3 0.02 0.23 0.33 -0.51 4.01 4.08 1ek1A1 SER 188 H 0.13 0.59 -0.73 -0.55 8.46 7.90 1ek1A1 SER 188 HA 0.02 0.12 0.44 -0.75 4.49 4.31 1ek1A1 SER 188 HB2 -0.04 0.02 -0.02 -0.04 3.95 3.87 1ek1A1 SER 188 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1ek1A1 ASN 189 H 0.05 -0.15 -0.77 -0.55 8.53 7.12 1ek1A1 ASN 189 HA 0.06 0.23 0.62 -0.75 4.76 4.91 1ek1A1 ASN 189 HB2 0.08 -0.15 -0.07 -0.04 2.88 2.71 1ek1A1 ASN 189 HB3 0.05 0.05 -0.15 -0.04 2.79 2.70 1ek1A1 ASN 189 HD21 -0.04 0.10 -0.17 -0.04 7.03 6.88 1ek1A1 ASN 189 HD22 -0.10 -0.06 -0.10 -0.04 7.74 7.44 1ek1A1 LEU 190 H 0.01 0.22 -0.31 -0.55 8.37 7.74 1ek1A1 LEU 190 HA 0.03 0.12 0.56 -0.75 4.35 4.31 1ek1A1 LEU 190 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 1ek1A1 LEU 190 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 1ek1A1 LEU 190 HG -0.20 -0.09 -0.18 -0.04 1.64 1.13 1ek1A1 LEU 190 HD13 -0.07 -0.11 0.11 -0.04 0.93 0.82 1ek1A1 LEU 190 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.62 1ek1A1 LYS 191 H -0.01 0.09 -0.64 -0.55 8.42 7.31 1ek1A1 LYS 191 HA -0.02 0.07 0.35 -0.75 4.32 3.97 1ek1A1 LYS 191 HB2 -0.02 0.11 0.01 -0.04 1.87 1.92 1ek1A1 LYS 191 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 1ek1A1 LYS 191 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 1ek1A1 LYS 191 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 1ek1A1 LYS 191 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 1ek1A1 LYS 191 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1ek1A1 LYS 191 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1ek1A1 LYS 191 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1ek1A1 PRO 192 HA -0.18 0.07 0.40 -0.51 4.44 4.21 1ek1A1 PRO 192 HB2 -1.27 0.01 0.00 -0.04 2.28 0.97 1ek1A1 PRO 192 HB3 -0.59 0.02 0.06 -0.04 2.02 1.47 1ek1A1 PRO 192 HG2 -0.27 0.10 0.08 -0.04 2.03 1.91 1ek1A1 PRO 192 HG3 -0.18 0.07 0.10 -0.04 2.03 1.99 1ek1A1 PRO 192 HD2 -0.09 0.27 -0.25 -0.04 3.68 3.58 1ek1A1 PRO 192 HD3 -0.07 0.12 0.06 -0.04 3.65 3.72 1ek1A1 ALA 193 H -0.13 0.18 -0.26 -0.55 8.40 7.65 1ek1A1 ALA 193 HA 0.04 0.04 0.33 -0.75 4.34 4.00 1ek1A1 ALA 193 HB3 0.27 0.03 -0.05 -0.04 1.41 1.62 1ek1A1 ARG 194 H -0.01 0.40 -0.33 -0.55 8.46 7.98 1ek1A1 ARG 194 HA 0.03 0.18 0.59 -0.75 4.34 4.38 1ek1A1 ARG 194 HB2 0.00 0.24 0.21 -0.04 1.90 2.31 1ek1A1 ARG 194 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1ek1A1 ARG 194 HG2 0.02 0.01 0.11 -0.04 1.67 1.77 1ek1A1 ARG 194 HG3 0.01 -0.09 0.03 -0.04 1.67 1.58 1ek1A1 ARG 194 HD2 0.01 -0.07 0.01 -0.04 3.22 3.12 1ek1A1 ARG 194 HD3 0.00 0.01 -0.07 -0.04 3.22 3.13 1ek1A1 ASP 195 H -0.04 0.24 -0.28 -0.55 8.40 7.77 1ek1A1 ASP 195 HA -0.02 -0.02 0.32 -0.75 4.63 4.16 1ek1A1 ASP 195 HB2 -0.08 0.43 0.41 -0.04 2.71 3.43 1ek1A1 ASP 195 HB3 -0.04 -0.06 0.05 -0.04 2.70 2.61 1ek1A1 MET 196 H -0.04 0.47 0.11 -0.55 8.47 8.46 1ek1A1 MET 196 HA -0.00 -0.05 0.34 -0.75 4.52 4.05 1ek1A1 MET 196 HB2 0.03 0.04 -0.01 -0.04 2.15 2.17 1ek1A1 MET 196 HB3 0.02 -0.04 0.02 -0.04 2.03 1.99 1ek1A1 MET 196 HG2 -0.04 -0.05 0.07 -0.04 2.63 2.58 1ek1A1 MET 196 HG3 -0.04 0.06 -0.07 -0.04 2.56 2.47 1ek1A1 MET 196 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1ek1A1 GLY 197 H 0.02 0.15 -0.46 -0.55 8.43 7.59 1ek1A1 GLY 197 HA2 0.02 0.13 0.20 -0.51 4.01 3.86 1ek1A1 GLY 197 HA3 0.02 0.05 0.82 -0.51 4.01 4.38 1ek1A1 MET 198 H 0.05 0.65 0.29 -0.55 8.47 8.91 1ek1A1 MET 198 HA 0.06 0.37 1.22 -0.75 4.52 5.41 1ek1A1 MET 198 HB2 0.12 -0.17 -0.08 -0.04 2.15 1.99 1ek1A1 MET 198 HB3 0.08 0.39 0.29 -0.04 2.03 2.75 1ek1A1 MET 198 HG2 0.07 -0.08 -0.01 -0.04 2.63 2.57 1ek1A1 MET 198 HG3 0.07 0.27 0.23 -0.04 2.56 3.09 1ek1A1 MET 198 HE3 0.07 0.06 -0.18 -0.04 2.10 2.00 1ek1A1 VAL 199 H 0.08 0.39 0.25 -0.55 8.24 8.41 1ek1A1 VAL 199 HA 0.06 -0.02 0.58 -0.75 4.13 4.00 1ek1A1 VAL 199 HB 0.09 -0.08 0.22 -0.04 2.12 2.31 1ek1A1 VAL 199 HG13 0.07 0.02 0.04 -0.04 0.97 1.06 1ek1A1 VAL 199 HG23 0.07 0.06 0.11 -0.04 0.95 1.15 1ek1A1 THR 200 H 0.06 0.12 0.31 -0.55 8.28 8.22 1ek1A1 THR 200 HA 0.09 0.13 0.70 -0.75 4.39 4.55 1ek1A1 THR 200 HB 0.02 -0.13 0.02 -0.04 4.32 4.19 1ek1A1 THR 200 HG23 0.04 0.03 -0.02 -0.04 1.22 1.23 1ek1A1 ILE 201 H 0.00 0.24 0.29 -0.55 8.25 8.24 1ek1A1 ILE 201 HA 0.04 0.01 0.47 -0.75 4.18 3.95 1ek1A1 ILE 201 HB 0.09 -0.04 -0.05 -0.04 1.89 1.84 1ek1A1 ILE 201 HG12 0.09 -0.01 -1.53 -0.04 1.49 -0.00 1ek1A1 ILE 201 HG13 0.12 0.01 -0.28 -0.04 1.21 1.02 1ek1A1 ILE 201 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.81 1ek1A1 ILE 201 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.83 1ek1A1 LEU 202 H 0.02 0.08 0.06 -0.55 8.37 7.99 1ek1A1 LEU 202 HA -0.01 0.12 0.62 -0.75 4.35 4.32 1ek1A1 LEU 202 HB2 -0.00 0.04 0.14 -0.04 1.64 1.77 1ek1A1 LEU 202 HB3 0.02 -0.42 0.21 -0.04 1.64 1.41 1ek1A1 LEU 202 HG -0.01 0.05 -0.10 -0.04 1.64 1.54 1ek1A1 LEU 202 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1ek1A1 LEU 202 HD23 -0.03 0.02 -0.25 -0.04 0.89 0.59 1ek1A1 VAL 203 H 0.04 -0.06 0.11 -0.55 8.24 7.78 1ek1A1 VAL 203 HA 0.04 -0.05 0.28 -0.75 4.13 3.65 1ek1A1 VAL 203 HB 0.01 0.19 0.21 -0.04 2.12 2.50 1ek1A1 VAL 203 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 1ek1A1 VAL 203 HG23 0.04 -0.01 -0.36 -0.04 0.95 0.59 1ek1A1 HIS 204 H 0.12 -0.01 0.16 -0.55 8.41 8.13 1ek1A1 HIS 204 HA -0.04 0.32 0.71 -0.75 4.63 4.87 1ek1A1 HIS 204 HB2 -0.01 -0.09 0.10 -0.04 3.26 3.23 1ek1A1 HIS 204 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 1ek1A1 HIS 204 HD2 -0.04 0.17 0.06 -0.04 6.97 7.11 1ek1A1 HIS 204 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.73 1ek1A1 ASN 205 H 0.03 0.00 -0.20 -0.55 8.53 7.81 1ek1A1 ASN 205 HA -0.06 0.30 0.85 -0.75 4.76 5.10 1ek1A1 ASN 205 HB2 -0.01 0.12 0.04 -0.04 2.88 2.99 1ek1A1 ASN 205 HB3 0.01 0.06 -0.02 -0.04 2.79 2.81 1ek1A1 ASN 205 HD21 0.03 0.64 0.12 -0.04 7.03 7.77 1ek1A1 ASN 205 HD22 0.03 0.00 0.09 -0.04 7.74 7.82 1ek1A1 THR 206 H -0.00 -0.17 0.12 -0.55 8.28 7.68 1ek1A1 THR 206 HA -0.02 0.24 0.39 -0.75 4.39 4.24 1ek1A1 THR 206 HB -0.02 -0.00 0.15 -0.04 4.32 4.40 1ek1A1 THR 206 HG23 -0.03 0.10 0.08 -0.04 1.22 1.32 1ek1A1 ALA 207 H 0.01 -0.10 0.08 -0.55 8.40 7.83 1ek1A1 ALA 207 HA 0.02 0.13 0.28 -0.75 4.34 4.02 1ek1A1 ALA 207 HB3 0.02 0.11 0.27 -0.04 1.41 1.76 1ek1A1 SER 208 H 0.03 0.31 0.12 -0.55 8.46 8.37 1ek1A1 SER 208 HA 0.03 0.17 0.37 -0.75 4.49 4.31 1ek1A1 SER 208 HB2 0.03 0.06 -0.04 -0.04 3.95 3.96 1ek1A1 SER 208 HB3 0.04 0.20 0.28 -0.04 3.93 4.40 1ek1A1 ALA 209 H 0.04 0.21 0.28 -0.55 8.40 8.38 1ek1A1 ALA 209 HA 0.04 -0.05 0.42 -0.75 4.34 4.00 1ek1A1 ALA 209 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1ek1A1 LEU 210 H 0.06 0.26 -0.79 -0.55 8.37 7.35 1ek1A1 LEU 210 HA 0.09 0.09 0.15 -0.75 4.35 3.94 1ek1A1 LEU 210 HB2 0.05 -0.11 -0.20 -0.04 1.64 1.34 1ek1A1 LEU 210 HB3 0.06 0.02 -0.07 -0.04 1.64 1.61 1ek1A1 LEU 210 HG 0.05 -0.08 -0.11 -0.04 1.64 1.47 1ek1A1 LEU 210 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1ek1A1 LEU 210 HD23 0.08 0.04 -0.15 -0.04 0.89 0.83 1ek1A1 ARG 211 H 0.10 -0.04 -0.22 -0.55 8.46 7.74 1ek1A1 ARG 211 HA 0.52 0.13 0.29 -0.75 4.34 4.53 1ek1A1 ARG 211 HB2 0.19 0.07 0.01 -0.04 1.90 2.13 1ek1A1 ARG 211 HB3 0.30 0.09 0.06 -0.04 1.80 2.21 1ek1A1 ARG 211 HG2 0.08 -0.23 0.09 -0.04 1.67 1.57 1ek1A1 ARG 211 HG3 0.08 0.05 0.15 -0.04 1.67 1.91 1ek1A1 ARG 211 HD2 0.09 0.13 0.03 -0.04 3.22 3.44 1ek1A1 ARG 211 HD3 0.05 -0.11 0.07 -0.04 3.22 3.19 1ek1A1 GLU 212 H 0.07 0.46 -0.05 -0.55 8.60 8.53 1ek1A1 GLU 212 HA 0.00 0.06 0.22 -0.75 4.29 3.82 1ek1A1 GLU 212 HB2 0.04 -0.16 -0.04 -0.04 2.09 1.89 1ek1A1 GLU 212 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1ek1A1 GLU 212 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1ek1A1 GLU 212 HG3 0.03 -0.09 -0.08 -0.04 2.34 2.15 1ek1A1 LEU 213 H 0.04 -0.18 0.20 -0.55 8.37 7.89 1ek1A1 LEU 213 HA 0.03 0.00 0.39 -0.75 4.35 4.01 1ek1A1 LEU 213 HB2 0.04 -0.21 0.20 -0.04 1.64 1.63 1ek1A1 LEU 213 HB3 0.06 0.09 0.03 -0.04 1.64 1.77 1ek1A1 LEU 213 HG 0.03 -0.08 0.04 -0.04 1.64 1.59 1ek1A1 LEU 213 HD13 0.05 0.02 0.01 -0.04 0.93 0.96 1ek1A1 LEU 213 HD23 0.03 -0.00 0.07 -0.04 0.89 0.94 1ek1A1 GLU 214 H 0.10 0.68 -0.31 -0.55 8.60 8.53 1ek1A1 GLU 214 HA 0.11 -0.00 0.59 -0.75 4.29 4.23 1ek1A1 GLU 214 HB2 0.16 -0.08 0.15 -0.04 2.09 2.28 1ek1A1 GLU 214 HB3 0.27 0.05 0.02 -0.04 1.99 2.29 1ek1A1 GLU 214 HG2 0.16 -0.04 0.09 -0.04 2.34 2.52 1ek1A1 GLU 214 HG3 0.19 -0.08 -0.06 -0.04 2.34 2.35 1ek1A1 LYS 215 H 0.03 0.69 -0.10 -0.55 8.42 8.49 1ek1A1 LYS 215 HA -0.35 -0.03 0.19 -0.75 4.32 3.37 1ek1A1 LYS 215 HB2 -0.11 0.29 0.20 -0.04 1.87 2.21 1ek1A1 LYS 215 HB3 -0.17 -0.12 -0.09 -0.04 1.79 1.37 1ek1A1 LYS 215 HG2 -0.55 -0.19 0.09 -0.04 1.46 0.77 1ek1A1 LYS 215 HG3 -1.17 0.02 0.02 -0.04 1.46 0.29 1ek1A1 LYS 215 HD2 -0.09 -0.07 -0.40 -0.04 1.69 1.08 1ek1A1 LYS 215 HD3 -0.15 -0.05 -0.04 -0.04 1.68 1.40 1ek1A1 LYS 215 HE2 -0.13 0.09 0.09 -0.04 2.99 3.00 1ek1A1 LYS 215 HE3 -0.52 -0.13 0.11 -0.04 2.99 2.40 1ek1A1 VAL 216 H 0.01 0.23 -0.88 -0.55 8.24 7.05 1ek1A1 VAL 216 HA 0.00 -0.05 0.30 -0.75 4.13 3.62 1ek1A1 VAL 216 HB 0.05 0.25 0.20 -0.04 2.12 2.57 1ek1A1 VAL 216 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1ek1A1 VAL 216 HG23 0.02 -0.08 0.07 -0.04 0.95 0.92 1ek1A1 THR 217 H 0.07 0.16 -0.14 -0.55 8.28 7.82 1ek1A1 THR 217 HA 0.13 -0.07 0.26 -0.75 4.39 3.96 1ek1A1 THR 217 HB 0.14 -0.04 0.04 -0.04 4.32 4.43 1ek1A1 THR 217 HG23 0.12 0.17 0.10 -0.04 1.22 1.56 1ek1A1 GLY 218 H 0.12 0.04 -0.08 -0.55 8.43 7.96 1ek1A1 GLY 218 HA2 0.11 0.12 0.91 -0.51 4.01 4.63 1ek1A1 GLY 218 HA3 0.17 -0.07 0.40 -0.51 4.01 4.00 1ek1A1 THR 219 H 0.05 0.10 0.17 -0.55 8.28 8.05 1ek1A1 THR 219 HA -0.05 0.35 0.88 -0.75 4.39 4.81 1ek1A1 THR 219 HB -0.04 -0.10 0.09 -0.04 4.32 4.23 1ek1A1 THR 219 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 1ek1A1 GLN 220 H -0.16 0.03 0.14 -0.55 8.47 7.93 1ek1A1 GLN 220 HA -0.92 0.14 0.44 -0.75 4.36 3.26 1ek1A1 GLN 220 HB2 -0.38 -0.06 0.20 -0.04 2.15 1.87 1ek1A1 GLN 220 HB3 -0.24 0.03 0.14 -0.04 2.02 1.91 1ek1A1 GLN 220 HG2 -0.11 0.04 -0.19 -0.04 2.40 2.10 1ek1A1 GLN 220 HG3 -0.10 -0.04 -0.02 -0.04 2.39 2.19 1ek1A1 GLN 220 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.88 1ek1A1 GLN 220 HE22 -0.07 0.03 0.05 -0.04 7.69 7.66 1ek1A1 PHE 221 H -0.54 0.24 0.23 -0.55 8.34 7.72 1ek1A1 PHE 221 HA -0.01 0.15 0.70 -0.75 4.62 4.70 1ek1A1 PHE 221 HB2 -0.02 0.05 -0.07 -0.04 3.15 3.07 1ek1A1 PHE 221 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 1ek1A1 PHE 221 HD2 -0.02 0.06 -0.10 -0.04 7.28 7.18 1ek1A1 PHE 221 HE2 -0.02 -0.05 -0.01 -0.04 7.38 7.25 1ek1A1 PHE 221 HZ 0.01 0.06 -0.20 -0.04 7.32 7.15 1ek1A1 PRO 222 HA 0.05 0.09 0.39 -0.51 4.44 4.46 1ek1A1 PRO 222 HB2 0.04 -0.24 0.09 -0.04 2.28 2.13 1ek1A1 PRO 222 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 1ek1A1 PRO 222 HG2 0.06 0.03 -0.16 -0.04 2.03 1.92 1ek1A1 PRO 222 HG3 0.05 0.07 -0.01 -0.04 2.03 2.10 1ek1A1 PRO 222 HD2 0.16 0.14 0.13 -0.04 3.68 4.07 1ek1A1 PRO 222 HD3 0.09 0.17 0.15 -0.04 3.65 4.02 1ek1A1 GLU 223 H 0.03 0.00 0.12 -0.55 8.60 8.21 1ek1A1 GLU 223 HA 0.04 0.22 0.87 -0.75 4.29 4.66 1ek1A1 GLU 223 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 1ek1A1 GLU 223 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 1ek1A1 GLU 223 HG2 0.02 0.05 -0.13 -0.04 2.34 2.24 1ek1A1 GLU 223 HG3 0.02 -0.06 0.07 -0.04 2.34 2.33 1ek1A1 ALA 224 H 0.02 0.04 0.03 -0.55 8.40 7.95 1ek1A1 ALA 224 HA 0.01 0.19 0.71 -0.75 4.34 4.50 1ek1A1 ALA 224 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1ek1A1 PRO 225 HA 0.01 0.04 0.52 -0.51 4.44 4.51 1ek1A1 PRO 225 HB2 -0.01 0.22 -0.05 -0.04 2.28 2.41 1ek1A1 PRO 225 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.89 1ek1A1 PRO 225 HG2 -0.01 0.07 -0.10 -0.04 2.03 1.95 1ek1A1 PRO 225 HG3 -0.01 0.01 -0.10 -0.04 2.03 1.88 1ek1A1 PRO 225 HD2 0.00 0.09 0.06 -0.04 3.68 3.79 1ek1A1 PRO 225 HD3 0.00 0.20 -0.23 -0.04 3.65 3.58 1ek1A1 LEU 226 H 0.01 0.07 0.13 -0.55 8.37 8.04 1ek1A1 LEU 226 HA -0.03 0.01 0.53 -0.75 4.35 4.11 1ek1A1 LEU 226 HB2 0.05 -0.07 0.12 -0.04 1.64 1.70 1ek1A1 LEU 226 HB3 0.04 0.24 0.09 -0.04 1.64 1.97 1ek1A1 LEU 226 HG -0.12 -0.06 0.08 -0.04 1.64 1.49 1ek1A1 LEU 226 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1ek1A1 LEU 226 HD23 -0.16 0.01 0.02 -0.04 0.89 0.73 1ek1A1 PRO 227 HA 0.04 0.04 0.47 -0.51 4.44 4.48 1ek1A1 PRO 227 HB2 0.12 0.18 0.12 -0.04 2.28 2.65 1ek1A1 PRO 227 HB3 0.06 -0.06 0.10 -0.04 2.02 2.08 1ek1A1 PRO 227 HG2 0.51 0.13 -0.13 -0.04 2.03 2.50 1ek1A1 PRO 227 HG3 0.09 -0.05 -0.07 -0.04 2.03 1.96 1ek1A1 PRO 227 HD2 -0.16 0.07 0.19 -0.04 3.68 3.74 1ek1A1 PRO 227 HD3 -0.04 -0.06 0.17 -0.04 3.65 3.68 1ek1A1 VAL 228 H 0.03 0.02 0.13 -0.55 8.24 7.87 1ek1A1 VAL 228 HA -0.00 0.08 0.40 -0.75 4.13 3.85 1ek1A1 VAL 228 HB -0.10 0.03 -0.06 -0.04 2.12 1.95 1ek1A1 VAL 228 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.76 1ek1A1 VAL 228 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1ek1A1 PRO 229 HA -0.67 0.12 0.40 -0.51 4.44 3.78 1ek1A1 PRO 229 HB2 -0.15 -0.24 0.18 -0.04 2.28 2.04 1ek1A1 PRO 229 HB3 -0.29 0.00 0.10 -0.04 2.02 1.79 1ek1A1 PRO 229 HG2 -0.05 0.02 0.04 -0.04 2.03 2.00 1ek1A1 PRO 229 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 1ek1A1 PRO 229 HD2 -0.05 0.05 0.15 -0.04 3.68 3.79 1ek1A1 PRO 229 HD3 0.00 0.16 0.14 -0.04 3.65 3.92 1ek1A1 CYS 230 H -0.07 0.02 -0.01 -0.55 8.50 7.90 1ek1A1 CYS 230 HA 0.03 0.00 0.30 -0.75 4.58 4.17 1ek1A1 CYS 230 HB2 0.04 -0.07 0.14 -0.04 2.97 3.03 1ek1A1 CYS 230 HB3 -0.01 0.68 0.28 -0.04 2.97 3.88 1ek1A1 ASN 231 H 0.01 0.20 0.11 -0.55 8.53 8.31 1ek1A1 ASN 231 HA 0.08 -0.05 0.33 -0.75 4.76 4.36 1ek1A1 ASN 231 HB2 -0.08 -0.09 0.15 -0.04 2.88 2.81 1ek1A1 ASN 231 HB3 0.13 0.79 0.53 -0.04 2.79 4.20 1ek1A1 ASN 231 HD21 -0.04 0.00 -0.14 -0.04 7.03 6.81 1ek1A1 ASN 231 HD22 -0.17 -0.02 -0.16 -0.04 7.74 7.35 1ek1A1 PRO 232 HA 0.17 0.12 0.30 -0.51 4.44 4.53 1ek1A1 PRO 232 HB2 -0.52 0.03 0.12 -0.04 2.28 1.87 1ek1A1 PRO 232 HB3 -0.55 0.05 0.05 -0.04 2.02 1.53 1ek1A1 PRO 232 HG2 -0.15 0.06 -0.18 -0.04 2.03 1.72 1ek1A1 PRO 232 HG3 -0.25 0.04 -0.11 -0.04 2.03 1.67 1ek1A1 PRO 232 HD2 -0.03 0.09 0.11 -0.04 3.68 3.81 1ek1A1 PRO 232 HD3 -0.07 0.31 0.14 -0.04 3.65 3.99 1ek1A1 ASN 233 H 0.02 -0.05 -0.09 -0.55 8.53 7.87 1ek1A1 ASN 233 HA 0.20 0.19 0.54 -0.75 4.76 4.93 1ek1A1 ASN 233 HB2 0.02 0.03 0.17 -0.04 2.88 3.06 1ek1A1 ASN 233 HB3 0.01 0.02 -0.21 -0.04 2.79 2.57 1ek1A1 ASN 233 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 1ek1A1 ASN 233 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 1ek1A1 ASP 234 H 0.01 -0.14 -0.12 -0.55 8.40 7.61 1ek1A1 ASP 234 HA -0.02 0.24 0.76 -0.75 4.63 4.85 1ek1A1 ASP 234 HB2 -0.03 -0.13 0.02 -0.04 2.71 2.53 1ek1A1 ASP 234 HB3 -0.05 0.06 0.20 -0.04 2.70 2.87 1ek1A1 VAL 235 H 0.00 0.01 -0.59 -0.55 8.24 7.11 1ek1A1 VAL 235 HA -0.11 0.22 0.88 -0.75 4.13 4.37 1ek1A1 VAL 235 HB -0.51 0.17 -0.21 -0.04 2.12 1.53 1ek1A1 VAL 235 HG13 -0.14 0.02 -0.12 -0.04 0.97 0.70 1ek1A1 VAL 235 HG23 0.01 -0.03 -0.32 -0.04 0.95 0.58 1ek1A1 SER 236 H -0.18 0.26 0.19 -0.55 8.46 8.18 1ek1A1 SER 236 HA -0.10 0.09 0.48 -0.75 4.49 4.20 1ek1A1 SER 236 HB2 -0.09 0.03 0.09 -0.04 3.95 3.94 1ek1A1 SER 236 HB3 -0.14 0.16 0.23 -0.04 3.93 4.13 1ek1A1 HIS 237 H -0.05 0.14 0.09 -0.55 8.41 8.04 1ek1A1 HIS 237 HA -0.43 0.31 1.10 -0.75 4.63 4.85 1ek1A1 HIS 237 HB2 -0.02 -0.04 0.17 -0.04 3.26 3.32 1ek1A1 HIS 237 HB3 -0.08 0.02 0.17 -0.04 3.20 3.26 1ek1A1 HIS 237 HD2 -0.07 0.13 -0.05 -0.04 6.97 6.93 1ek1A1 HIS 237 HE1 0.08 -0.08 -0.04 -0.04 7.75 7.67 1ek1A1 GLY 238 H -0.93 0.08 -0.15 -0.55 8.43 6.89 1ek1A1 GLY 238 HA2 -0.26 0.02 0.31 -0.51 4.01 3.56 1ek1A1 GLY 238 HA3 -1.19 -0.00 0.20 -0.51 4.01 2.50 1ek1A1 TYR 239 H 0.05 0.07 0.06 -0.55 8.29 7.92 1ek1A1 TYR 239 HA 0.08 0.23 0.67 -0.75 4.56 4.79 1ek1A1 TYR 239 HB2 -0.02 -0.05 0.05 -0.04 3.06 3.01 1ek1A1 TYR 239 HB3 0.03 -0.02 0.13 -0.04 2.98 3.08 1ek1A1 TYR 239 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 1ek1A1 TYR 239 HE2 -0.12 0.00 0.03 -0.04 6.85 6.71 1ek1A1 VAL 240 H 0.29 0.13 0.05 -0.55 8.24 8.16 1ek1A1 VAL 240 HA 0.08 0.05 0.34 -0.75 4.13 3.85 1ek1A1 VAL 240 HB 0.20 -0.04 -0.01 -0.04 2.12 2.23 1ek1A1 VAL 240 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.78 1ek1A1 VAL 240 HG23 -0.24 0.02 0.01 -0.04 0.95 0.69 1ek1A1 THR 241 H 0.06 0.19 0.12 -0.55 8.28 8.11 1ek1A1 THR 241 HA 0.10 0.08 1.14 -0.75 4.39 4.95 1ek1A1 THR 241 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 1ek1A1 THR 241 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 1ek1A1 VAL 242 H 0.10 0.14 0.11 -0.55 8.24 8.04 1ek1A1 VAL 242 HA 0.05 0.08 0.45 -0.75 4.13 3.95 1ek1A1 VAL 242 HB 0.03 -0.05 -0.08 -0.04 2.12 1.98 1ek1A1 VAL 242 HG13 0.11 0.01 -0.18 -0.04 0.97 0.86 1ek1A1 VAL 242 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.96 1ek1A1 LYS 243 H 0.02 0.10 0.12 -0.55 8.42 8.10 1ek1A1 LYS 243 HA 0.00 0.17 0.69 -0.75 4.32 4.43 1ek1A1 LYS 243 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1ek1A1 LYS 243 HB3 -0.01 -0.13 -0.05 -0.04 1.79 1.57 1ek1A1 LYS 243 HG2 -0.01 0.05 0.07 -0.04 1.46 1.53 1ek1A1 LYS 243 HG3 -0.02 0.01 -0.03 -0.04 1.46 1.38 1ek1A1 LYS 243 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1ek1A1 LYS 243 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1ek1A1 LYS 243 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 1ek1A1 LYS 243 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1ek1A1 PRO 244 HA 0.01 0.13 0.33 -0.51 4.44 4.40 1ek1A1 PRO 244 HB2 0.00 -0.20 0.18 -0.04 2.28 2.22 1ek1A1 PRO 244 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1ek1A1 PRO 244 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1ek1A1 PRO 244 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1ek1A1 PRO 244 HD2 -0.00 0.04 0.19 -0.04 3.68 3.86 1ek1A1 PRO 244 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1ek1A1 GLY 245 H 0.00 0.07 -0.02 -0.55 8.43 7.93 1ek1A1 GLY 245 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 1ek1A1 GLY 245 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 1ek1A1 ILE 246 H 0.01 0.08 -0.89 -0.55 8.25 6.90 1ek1A1 ILE 246 HA 0.03 0.15 0.95 -0.75 4.18 4.56 1ek1A1 ILE 246 HB 0.01 -0.17 0.04 -0.04 1.89 1.73 1ek1A1 ILE 246 HG12 -0.04 0.05 -0.11 -0.04 1.49 1.36 1ek1A1 ILE 246 HG13 -0.00 0.07 -0.36 -0.04 1.21 0.88 1ek1A1 ILE 246 HG23 0.01 0.02 -0.16 -0.04 0.93 0.75 1ek1A1 ILE 246 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 1ek1A1 ARG 247 H 0.07 0.14 0.30 -0.55 8.46 8.42 1ek1A1 ARG 247 HA 0.12 0.16 1.09 -0.75 4.34 4.95 1ek1A1 ARG 247 HB2 0.09 0.06 -0.06 -0.04 1.90 1.96 1ek1A1 ARG 247 HB3 0.09 -0.04 0.06 -0.04 1.80 1.86 1ek1A1 ARG 247 HG2 0.24 0.02 -0.39 -0.04 1.67 1.51 1ek1A1 ARG 247 HG3 0.21 0.09 -0.19 -0.04 1.67 1.74 1ek1A1 ARG 247 HD2 0.16 -0.15 -0.05 -0.04 3.22 3.15 1ek1A1 ARG 247 HD3 0.33 0.08 -0.10 -0.04 3.22 3.50 1ek1A1 LEU 248 H 0.24 0.96 0.26 -0.55 8.37 9.28 1ek1A1 LEU 248 HA 0.18 0.09 0.98 -0.75 4.35 4.85 1ek1A1 LEU 248 HB2 0.30 -0.05 0.01 -0.04 1.64 1.86 1ek1A1 LEU 248 HB3 0.43 -0.01 -0.02 -0.04 1.64 2.00 1ek1A1 LEU 248 HG -0.21 -0.01 -0.08 -0.04 1.64 1.30 1ek1A1 LEU 248 HD13 0.10 0.02 0.09 -0.04 0.93 1.10 1ek1A1 LEU 248 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.73 1ek1A1 HIS 249 H 0.24 0.08 0.07 -0.55 8.41 8.26 1ek1A1 HIS 249 HA -0.21 0.26 0.70 -0.75 4.63 4.62 1ek1A1 HIS 249 HB2 -0.03 0.18 -0.12 -0.04 3.26 3.26 1ek1A1 HIS 249 HB3 0.03 -0.18 -0.13 -0.04 3.20 2.88 1ek1A1 HIS 249 HD2 -1.42 0.36 0.08 -0.04 6.97 5.95 1ek1A1 HIS 249 HE1 0.11 -0.07 -0.06 -0.04 7.75 7.69 1ek1A1 PHE 250 H -1.03 0.60 0.20 -0.55 8.34 7.56 1ek1A1 PHE 250 HA -0.62 0.02 0.37 -0.75 4.62 3.63 1ek1A1 PHE 250 HB2 -0.18 -0.04 -0.33 -0.04 3.15 2.57 1ek1A1 PHE 250 HB3 -0.06 0.11 -0.39 -0.04 3.06 2.68 1ek1A1 PHE 250 HD2 -0.01 0.18 -0.40 -0.04 7.28 7.01 1ek1A1 PHE 250 HE2 -0.13 -0.02 -0.26 -0.04 7.38 6.93 1ek1A1 PHE 250 HZ -0.11 0.03 -0.12 -0.04 7.32 7.07 1ek1A1 VAL 251 H -0.11 0.34 0.01 -0.55 8.24 7.93 1ek1A1 VAL 251 HA -0.71 0.34 0.94 -0.75 4.13 3.94 1ek1A1 VAL 251 HB -0.68 -0.06 0.02 -0.04 2.12 1.37 1ek1A1 VAL 251 HG13 -0.54 0.04 -0.11 -0.04 0.97 0.32 1ek1A1 VAL 251 HG23 -1.99 -0.00 -0.23 -0.04 0.95 -1.31 1ek1A1 GLU 252 H -0.26 0.35 0.17 -0.55 8.60 8.31 1ek1A1 GLU 252 HA 0.02 0.46 0.99 -0.75 4.29 5.00 1ek1A1 GLU 252 HB2 0.26 -0.11 -0.18 -0.04 2.09 2.02 1ek1A1 GLU 252 HB3 -0.01 -0.07 -0.01 -0.04 1.99 1.86 1ek1A1 GLU 252 HG2 0.01 0.04 -0.10 -0.04 2.34 2.25 1ek1A1 GLU 252 HG3 0.05 0.20 0.04 -0.04 2.34 2.59 1ek1A1 MET 253 H -0.03 0.51 0.25 -0.55 8.47 8.65 1ek1A1 MET 253 HA -0.04 0.05 0.71 -0.75 4.52 4.48 1ek1A1 MET 253 HB2 -0.04 -0.10 -0.22 -0.04 2.15 1.76 1ek1A1 MET 253 HB3 -0.01 0.07 -0.11 -0.04 2.03 1.94 1ek1A1 MET 253 HG2 -0.05 0.05 0.18 -0.04 2.63 2.77 1ek1A1 MET 253 HG3 -0.05 -0.06 -0.10 -0.04 2.56 2.32 1ek1A1 MET 253 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1ek1A1 GLY 254 H -0.02 0.06 0.10 -0.55 8.43 8.02 1ek1A1 GLY 254 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1ek1A1 GLY 254 HA3 -0.00 0.30 0.51 -0.51 4.01 4.31 1ek1A1 SER 255 H -0.04 0.19 0.04 -0.55 8.46 8.11 1ek1A1 SER 255 HA -0.04 0.09 0.92 -0.75 4.49 4.70 1ek1A1 SER 255 HB2 -0.04 -0.09 -0.02 -0.04 3.95 3.75 1ek1A1 SER 255 HB3 -0.06 0.08 0.02 -0.04 3.93 3.93 1ek1A1 GLY 256 H -0.05 0.02 0.06 -0.55 8.43 7.92 1ek1A1 GLY 256 HA2 -0.04 -0.09 0.17 -0.51 4.01 3.53 1ek1A1 GLY 256 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 1ek1A1 PRO 257 HA -0.04 -0.02 0.40 -0.51 4.44 4.27 1ek1A1 PRO 257 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 1ek1A1 PRO 257 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1ek1A1 PRO 257 HG2 0.17 0.04 -0.01 -0.04 2.03 2.19 1ek1A1 PRO 257 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 1ek1A1 PRO 257 HD2 -0.55 0.39 0.41 -0.04 3.68 3.89 1ek1A1 PRO 257 HD3 -0.24 0.06 0.35 -0.04 3.65 3.78 1ek1A1 ALA 258 H -0.03 0.17 0.20 -0.55 8.40 8.19 1ek1A1 ALA 258 HA -0.02 0.41 0.84 -0.75 4.34 4.81 1ek1A1 ALA 258 HB3 -0.10 0.00 0.07 -0.04 1.41 1.33 1ek1A1 LEU 259 H -0.11 0.56 0.21 -0.55 8.37 8.49 1ek1A1 LEU 259 HA -0.22 -0.11 0.82 -0.75 4.35 4.09 1ek1A1 LEU 259 HB2 -0.19 0.07 -0.06 -0.04 1.64 1.41 1ek1A1 LEU 259 HB3 -0.18 0.05 -0.02 -0.04 1.64 1.44 1ek1A1 LEU 259 HG -0.08 0.04 -0.19 -0.04 1.64 1.37 1ek1A1 LEU 259 HD13 -0.18 -0.04 -0.15 -0.04 0.93 0.51 1ek1A1 LEU 259 HD23 -0.48 0.03 -0.22 -0.04 0.89 0.18 1ek1A1 CYS 260 H -0.42 0.22 0.03 -0.55 8.50 7.78 1ek1A1 CYS 260 HA -0.26 0.11 0.70 -0.75 4.58 4.37 1ek1A1 CYS 260 HB2 -0.44 -0.05 0.10 -0.04 2.97 2.53 1ek1A1 CYS 260 HB3 -0.18 0.01 0.00 -0.04 2.97 2.76 1ek1A1 LEU 261 H -0.35 0.23 0.04 -0.55 8.37 7.75 1ek1A1 LEU 261 HA -0.74 0.25 0.74 -0.75 4.35 3.85 1ek1A1 LEU 261 HB2 -0.93 -0.12 0.22 -0.04 1.64 0.78 1ek1A1 LEU 261 HB3 -2.99 -0.03 0.04 -0.04 1.64 -1.38 1ek1A1 LEU 261 HG -0.44 0.01 -0.06 -0.04 1.64 1.11 1ek1A1 LEU 261 HD13 -0.40 -0.01 -0.09 -0.04 0.93 0.38 1ek1A1 LEU 261 HD23 -0.48 0.03 -0.29 -0.04 0.89 0.10 1ek1A1 CYS 262 H 0.00 0.26 -0.12 -0.55 8.50 8.10 1ek1A1 CYS 262 HA 0.28 0.16 0.84 -0.75 4.58 5.11 1ek1A1 CYS 262 HB2 0.24 -0.10 0.04 -0.04 2.97 3.11 1ek1A1 CYS 262 HB3 0.23 0.04 -0.02 -0.04 2.97 3.18 1ek1A1 HIS 263 H 0.77 0.24 0.16 -0.55 8.41 9.03 1ek1A1 HIS 263 HA 0.29 0.04 0.42 -0.75 4.63 4.63 1ek1A1 HIS 263 HB2 -0.05 -0.10 0.09 -0.04 3.26 3.16 1ek1A1 HIS 263 HB3 0.43 0.07 0.02 -0.04 3.20 3.67 1ek1A1 HIS 263 HD2 0.12 0.18 0.07 -0.04 6.97 7.30 1ek1A1 HIS 263 HE1 -1.20 0.25 -0.25 -0.04 7.75 6.52 1ek1A1 GLY 264 H 0.12 0.06 0.10 -0.55 8.43 8.17 1ek1A1 GLY 264 HA2 -0.12 0.22 0.97 -0.51 4.01 4.57 1ek1A1 GLY 264 HA3 0.25 -0.05 0.41 -0.51 4.01 4.10 1ek1A1 PHE 265 H 0.50 -0.01 0.23 -0.55 8.34 8.50 1ek1A1 PHE 265 HA 0.36 0.10 0.84 -0.75 4.62 5.16 1ek1A1 PHE 265 HB2 0.22 0.10 0.08 -0.04 3.15 3.51 1ek1A1 PHE 265 HB3 0.63 -0.08 0.16 -0.04 3.06 3.73 1ek1A1 PHE 265 HD2 0.40 0.07 -0.43 -0.04 7.28 7.29 1ek1A1 PHE 265 HE2 0.31 -0.01 -0.14 -0.04 7.38 7.50 1ek1A1 PHE 265 HZ -0.12 -0.02 -0.06 -0.04 7.32 7.08 1ek1A1 PRO 266 HA -0.18 0.07 0.41 -0.51 4.44 4.22 1ek1A1 PRO 266 HB2 -0.57 0.10 0.15 -0.04 2.28 1.92 1ek1A1 PRO 266 HB3 -2.23 0.00 0.06 -0.04 2.02 -0.18 1ek1A1 PRO 266 HG2 -1.02 0.06 0.08 -0.04 2.03 1.11 1ek1A1 PRO 266 HG3 -1.21 0.01 0.00 -0.04 2.03 0.79 1ek1A1 PRO 266 HD2 0.19 0.06 0.07 -0.04 3.68 3.96 1ek1A1 PRO 266 HD3 0.63 0.13 0.24 -0.04 3.65 4.60 1ek1A1 GLU 267 H 0.26 0.69 0.34 -0.55 8.60 9.34 1ek1A1 GLU 267 HA 0.45 0.29 1.08 -0.75 4.29 5.36 1ek1A1 GLU 267 HB2 0.27 0.05 0.11 -0.04 2.09 2.48 1ek1A1 GLU 267 HB3 0.17 -0.31 0.25 -0.04 1.99 2.06 1ek1A1 GLU 267 HG2 -0.40 0.02 -0.10 -0.04 2.34 1.83 1ek1A1 GLU 267 HG3 0.15 0.00 -0.51 -0.04 2.34 1.95 1ek1A1 SER 268 H 0.15 0.18 0.21 -0.55 8.46 8.46 1ek1A1 SER 268 HA -0.55 0.20 0.57 -0.75 4.49 3.96 1ek1A1 SER 268 HB2 -0.32 0.12 0.11 -0.04 3.95 3.82 1ek1A1 SER 268 HB3 -0.29 0.07 -0.16 -0.04 3.93 3.51 1ek1A1 TRP 269 H -0.14 0.22 0.09 -0.55 7.97 7.59 1ek1A1 TRP 269 HA 0.21 0.13 0.41 -0.75 4.62 4.62 1ek1A1 TRP 269 HB2 0.07 0.08 -0.16 -0.04 3.23 3.18 1ek1A1 TRP 269 HB3 -0.04 0.05 -0.40 -0.04 3.23 2.79 1ek1A1 TRP 269 HD1 0.04 -0.04 -0.03 -0.04 7.22 7.15 1ek1A1 TRP 269 HE1 0.35 0.05 -0.04 -0.04 10.20 10.53 1ek1A1 TRP 269 HE3 0.12 -0.05 -0.39 -0.04 7.59 7.22 1ek1A1 TRP 269 HZ2 0.10 0.11 -0.01 -0.04 7.44 7.59 1ek1A1 TRP 269 HZ3 0.07 0.04 -0.15 -0.04 7.13 7.04 1ek1A1 TRP 269 HH2 -0.10 -0.06 -0.03 -0.04 7.19 6.96 1ek1A1 PHE 270 H -0.99 0.03 -0.31 -0.55 8.34 6.53 1ek1A1 PHE 270 HA -1.41 0.11 0.18 -0.75 4.62 2.74 1ek1A1 PHE 270 HB2 -0.79 0.01 0.04 -0.04 3.15 2.37 1ek1A1 PHE 270 HB3 -0.77 -0.02 -0.05 -0.04 3.06 2.17 1ek1A1 PHE 270 HD2 -0.77 0.00 0.02 -0.04 7.28 6.49 1ek1A1 PHE 270 HE2 -0.28 0.06 0.05 -0.04 7.38 7.17 1ek1A1 PHE 270 HZ -0.30 -0.00 -0.03 -0.04 7.32 6.95 1ek1A1 SER 271 H -0.23 0.25 -0.57 -0.55 8.46 7.37 1ek1A1 SER 271 HA -0.37 0.06 0.33 -0.75 4.49 3.75 1ek1A1 SER 271 HB2 -0.85 0.01 0.08 -0.04 3.95 3.14 1ek1A1 SER 271 HB3 -0.57 -0.08 0.00 -0.04 3.93 3.24 1ek1A1 TRP 272 H 0.00 0.33 -0.07 -0.55 7.97 7.69 1ek1A1 TRP 272 HA -0.00 0.01 0.45 -0.75 4.62 4.32 1ek1A1 TRP 272 HB2 0.10 0.09 -0.00 -0.04 3.23 3.38 1ek1A1 TRP 272 HB3 0.05 -0.04 0.12 -0.04 3.23 3.31 1ek1A1 TRP 272 HD1 0.13 0.43 0.18 -0.04 7.22 7.92 1ek1A1 TRP 272 HE1 0.17 -0.03 -0.04 -0.04 10.20 10.25 1ek1A1 TRP 272 HE3 0.02 -0.04 -0.06 -0.04 7.59 7.46 1ek1A1 TRP 272 HZ2 0.13 0.05 -1.28 -0.04 7.44 6.30 1ek1A1 TRP 272 HZ3 0.03 0.02 -0.14 -0.04 7.13 7.00 1ek1A1 TRP 272 HH2 0.09 0.12 -0.15 -0.04 7.19 7.21 1ek1A1 ARG 273 H -0.12 0.44 -1.02 -0.55 8.46 7.20 1ek1A1 ARG 273 HA 0.06 -0.02 0.21 -0.75 4.34 3.83 1ek1A1 ARG 273 HB2 -0.34 0.02 0.10 -0.04 1.90 1.64 1ek1A1 ARG 273 HB3 -0.63 0.24 0.18 -0.04 1.80 1.55 1ek1A1 ARG 273 HG2 -0.44 0.12 0.03 -0.04 1.67 1.34 1ek1A1 ARG 273 HG3 -0.81 -0.02 -0.24 -0.04 1.67 0.56 1ek1A1 ARG 273 HD2 -0.67 -0.06 -0.03 -0.04 3.22 2.42 1ek1A1 ARG 273 HD3 -2.36 -0.01 0.00 -0.04 3.22 0.81 1ek1A1 TYR 274 H 0.19 -0.13 -0.94 -0.55 8.29 6.86 1ek1A1 TYR 274 HA 0.01 0.53 1.07 -0.75 4.56 5.42 1ek1A1 TYR 274 HB2 -0.02 -0.07 -0.09 -0.04 3.06 2.84 1ek1A1 TYR 274 HB3 -0.00 -0.06 -0.06 -0.04 2.98 2.81 1ek1A1 TYR 274 HD2 -0.08 0.03 -0.24 -0.04 7.15 6.82 1ek1A1 TYR 274 HE2 -0.10 0.02 -0.07 -0.04 6.85 6.65 1ek1A1 GLN 275 H 0.23 0.34 0.16 -0.55 8.47 8.65 1ek1A1 GLN 275 HA 0.13 0.15 0.72 -0.75 4.36 4.60 1ek1A1 GLN 275 HB2 0.17 0.04 -0.07 -0.04 2.15 2.25 1ek1A1 GLN 275 HB3 0.17 0.01 -0.04 -0.04 2.02 2.12 1ek1A1 GLN 275 HG2 0.43 0.10 0.20 -0.04 2.40 3.09 1ek1A1 GLN 275 HG3 0.60 0.00 -0.03 -0.04 2.39 2.92 1ek1A1 GLN 275 HE21 0.07 0.06 -0.08 -0.04 6.97 6.98 1ek1A1 GLN 275 HE22 0.15 0.05 -0.14 -0.04 7.69 7.70 1ek1A1 ILE 276 H 0.16 0.57 0.05 -0.55 8.25 8.49 1ek1A1 ILE 276 HA 0.04 0.01 0.30 -0.75 4.18 3.77 1ek1A1 ILE 276 HB 0.13 0.14 -0.06 -0.04 1.89 2.06 1ek1A1 ILE 276 HG12 0.04 -0.06 -0.08 -0.04 1.49 1.35 1ek1A1 ILE 276 HG13 0.18 -0.05 -0.08 -0.04 1.21 1.22 1ek1A1 ILE 276 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 1ek1A1 ILE 276 HD13 0.33 -0.00 -0.23 -0.04 0.88 0.94 1ek1A1 PRO 277 HA 0.04 0.02 0.35 -0.51 4.44 4.35 1ek1A1 PRO 277 HB2 0.06 -0.02 0.02 -0.04 2.28 2.30 1ek1A1 PRO 277 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 1ek1A1 PRO 277 HG2 0.03 0.65 0.13 -0.04 2.03 2.80 1ek1A1 PRO 277 HG3 0.05 -0.09 0.08 -0.04 2.03 2.02 1ek1A1 PRO 277 HD2 0.07 0.07 -0.35 -0.04 3.68 3.43 1ek1A1 PRO 277 HD3 0.07 0.04 -0.03 -0.04 3.65 3.68 1ek1A1 ALA 278 H 0.07 0.27 -0.34 -0.55 8.40 7.85 1ek1A1 ALA 278 HA 0.06 -0.01 0.29 -0.75 4.34 3.92 1ek1A1 ALA 278 HB3 0.07 0.02 0.06 -0.04 1.41 1.53 1ek1A1 LEU 279 H 0.06 0.84 -0.21 -0.55 8.37 8.52 1ek1A1 LEU 279 HA 0.06 0.01 0.44 -0.75 4.35 4.11 1ek1A1 LEU 279 HB2 0.00 0.07 0.05 -0.04 1.64 1.73 1ek1A1 LEU 279 HB3 -0.03 -0.03 -0.12 -0.04 1.64 1.41 1ek1A1 LEU 279 HG 0.03 0.12 -0.01 -0.04 1.64 1.74 1ek1A1 LEU 279 HD13 -0.08 -0.04 -0.16 -0.04 0.93 0.61 1ek1A1 LEU 279 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 1ek1A1 ALA 280 H 0.06 0.51 -0.20 -0.55 8.40 8.22 1ek1A1 ALA 280 HA 0.07 0.48 0.54 -0.75 4.34 4.67 1ek1A1 ALA 280 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 1ek1A1 GLN 281 H 0.06 0.63 0.01 -0.55 8.47 8.62 1ek1A1 GLN 281 HA 0.03 -0.03 0.32 -0.75 4.36 3.93 1ek1A1 GLN 281 HB2 0.05 0.04 0.05 -0.04 2.15 2.25 1ek1A1 GLN 281 HB3 0.04 0.01 -0.14 -0.04 2.02 1.89 1ek1A1 GLN 281 HG2 0.03 -0.05 -0.06 -0.04 2.40 2.29 1ek1A1 GLN 281 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 1ek1A1 GLN 281 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 1ek1A1 GLN 281 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.60 1ek1A1 ALA 282 H 0.11 0.64 -0.25 -0.55 8.40 8.36 1ek1A1 ALA 282 HA 0.13 -0.11 0.29 -0.75 4.34 3.89 1ek1A1 ALA 282 HB3 0.31 0.09 0.05 -0.04 1.41 1.82 1ek1A1 GLY 283 H 0.13 0.18 -0.73 -0.55 8.43 7.47 1ek1A1 GLY 283 HA2 -0.13 -0.04 0.29 -0.51 4.01 3.61 1ek1A1 GLY 283 HA3 -0.30 0.06 0.89 -0.51 4.01 4.15 1ek1A1 PHE 284 H 0.17 0.27 0.26 -0.55 8.34 8.49 1ek1A1 PHE 284 HA -0.06 0.33 0.55 -0.75 4.62 4.69 1ek1A1 PHE 284 HB2 -0.06 -0.10 -0.26 -0.04 3.15 2.70 1ek1A1 PHE 284 HB3 -0.08 0.09 -0.11 -0.04 3.06 2.91 1ek1A1 PHE 284 HD2 -0.06 0.05 -0.25 -0.04 7.28 6.98 1ek1A1 PHE 284 HE2 -0.08 -0.02 -0.23 -0.04 7.38 7.00 1ek1A1 PHE 284 HZ -0.09 0.03 -0.26 -0.04 7.32 6.96 1ek1A1 ARG 285 H 0.07 0.76 -0.13 -0.55 8.46 8.60 1ek1A1 ARG 285 HA -0.00 0.30 0.38 -0.75 4.34 4.26 1ek1A1 ARG 285 HB2 -0.03 -0.23 -0.12 -0.04 1.90 1.49 1ek1A1 ARG 285 HB3 -0.03 -0.10 -0.18 -0.04 1.80 1.45 1ek1A1 ARG 285 HG2 -0.05 0.03 -0.31 -0.04 1.67 1.30 1ek1A1 ARG 285 HG3 -0.03 0.13 -0.03 -0.04 1.67 1.69 1ek1A1 ARG 285 HD2 -0.05 -0.10 -0.01 -0.04 3.22 3.02 1ek1A1 ARG 285 HD3 -0.07 -0.07 -0.07 -0.04 3.22 2.97 1ek1A1 VAL 286 H -0.01 0.71 0.27 -0.55 8.24 8.66 1ek1A1 VAL 286 HA -0.09 0.16 0.61 -0.75 4.13 4.05 1ek1A1 VAL 286 HB -0.04 -0.05 0.13 -0.04 2.12 2.12 1ek1A1 VAL 286 HG13 -0.11 -0.07 -0.10 -0.04 0.97 0.65 1ek1A1 VAL 286 HG23 -0.01 0.10 -0.12 -0.04 0.95 0.88 1ek1A1 LEU 287 H -0.18 0.40 0.11 -0.55 8.37 8.16 1ek1A1 LEU 287 HA -0.08 0.44 0.90 -0.75 4.35 4.86 1ek1A1 LEU 287 HB2 -0.23 -0.05 -0.00 -0.04 1.64 1.32 1ek1A1 LEU 287 HB3 -0.39 -0.06 0.07 -0.04 1.64 1.22 1ek1A1 LEU 287 HG -0.29 0.07 -0.07 -0.04 1.64 1.31 1ek1A1 LEU 287 HD13 -0.14 -0.05 -0.56 -0.04 0.93 0.13 1ek1A1 LEU 287 HD23 -0.47 -0.01 -0.12 -0.04 0.89 0.26 1ek1A1 ALA 288 H -0.09 0.28 -0.05 -0.55 8.40 8.00 1ek1A1 ALA 288 HA -0.23 0.05 0.69 -0.75 4.34 4.10 1ek1A1 ALA 288 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 1ek1A1 ILE 289 H -0.05 0.23 0.29 -0.55 8.25 8.17 1ek1A1 ILE 289 HA 0.04 0.09 0.67 -0.75 4.18 4.23 1ek1A1 ILE 289 HB -0.02 -0.07 -0.02 -0.04 1.89 1.74 1ek1A1 ILE 289 HG12 -0.37 0.04 -0.11 -0.04 1.49 1.01 1ek1A1 ILE 289 HG13 -0.13 -0.01 -0.17 -0.04 1.21 0.86 1ek1A1 ILE 289 HG23 -0.02 0.02 -0.34 -0.04 0.93 0.55 1ek1A1 ILE 289 HD13 -0.31 -0.02 -0.03 -0.04 0.88 0.48 1ek1A1 ASP 290 H 0.07 0.62 0.15 -0.55 8.40 8.70 1ek1A1 ASP 290 HA 0.05 -0.10 0.60 -0.75 4.63 4.44 1ek1A1 ASP 290 HB2 0.20 0.05 0.06 -0.04 2.71 2.98 1ek1A1 ASP 290 HB3 0.24 0.23 0.06 -0.04 2.70 3.19 1ek1A1 MET 291 H 0.87 0.06 -0.01 -0.55 8.47 8.85 1ek1A1 MET 291 HA 0.27 -0.01 0.26 -0.75 4.52 4.29 1ek1A1 MET 291 HB2 -0.53 -0.05 -0.02 -0.04 2.15 1.51 1ek1A1 MET 291 HB3 0.08 0.12 -0.10 -0.04 2.03 2.09 1ek1A1 MET 291 HG2 -0.53 -0.03 -0.04 -0.04 2.63 1.98 1ek1A1 MET 291 HG3 -0.23 0.04 -0.04 -0.04 2.56 2.28 1ek1A1 MET 291 HE3 0.32 0.02 -0.02 -0.04 2.10 2.38 1ek1A1 LYS 292 H 0.31 0.04 0.11 -0.55 8.42 8.33 1ek1A1 LYS 292 HA 0.19 0.07 0.35 -0.75 4.32 4.18 1ek1A1 LYS 292 HB2 0.03 -0.03 0.11 -0.04 1.87 1.93 1ek1A1 LYS 292 HB3 0.12 -0.04 0.05 -0.04 1.79 1.87 1ek1A1 LYS 292 HG2 -0.51 0.01 -0.25 -0.04 1.46 0.67 1ek1A1 LYS 292 HG3 -0.08 0.14 0.05 -0.04 1.46 1.52 1ek1A1 LYS 292 HD2 -0.16 -0.06 -0.05 -0.04 1.69 1.38 1ek1A1 LYS 292 HD3 -0.40 0.00 -0.05 -0.04 1.68 1.19 1ek1A1 LYS 292 HE2 -0.71 0.02 -0.18 -0.04 2.99 2.07 1ek1A1 LYS 292 HE3 -0.24 -0.00 -0.10 -0.04 2.99 2.61 1ek1A1 GLY 293 H 0.21 0.46 0.03 -0.55 8.43 8.58 1ek1A1 GLY 293 HA2 0.30 -0.12 0.37 -0.51 4.01 4.05 1ek1A1 GLY 293 HA3 0.60 0.11 0.53 -0.51 4.01 4.74 1ek1A1 TYR 294 H 0.49 0.75 -0.37 -0.55 8.29 8.60 1ek1A1 TYR 294 HA -0.13 0.26 1.05 -0.75 4.56 4.99 1ek1A1 TYR 294 HB2 0.20 -0.12 -0.10 -0.04 3.06 2.99 1ek1A1 TYR 294 HB3 -0.11 -0.03 0.02 -0.04 2.98 2.82 1ek1A1 TYR 294 HD2 0.12 0.36 -0.17 -0.04 7.15 7.42 1ek1A1 TYR 294 HE2 -0.41 -0.09 -0.07 -0.04 6.85 6.24 1ek1A1 GLY 295 H -0.30 0.20 0.15 -0.55 8.43 7.94 1ek1A1 GLY 295 HA2 -0.19 0.23 0.45 -0.51 4.01 3.99 1ek1A1 GLY 295 HA3 0.03 -0.19 0.46 -0.51 4.01 3.80 1ek1A1 ASP 296 H 0.23 0.01 0.23 -0.55 8.40 8.33 1ek1A1 ASP 296 HA 0.04 0.26 0.82 -0.75 4.63 4.99 1ek1A1 ASP 296 HB2 -0.16 -0.07 0.11 -0.04 2.71 2.55 1ek1A1 ASP 296 HB3 -0.07 0.03 0.14 -0.04 2.70 2.75 1ek1A1 SER 297 H 0.18 0.38 -0.07 -0.55 8.46 8.40 1ek1A1 SER 297 HA 0.19 0.08 0.61 -0.75 4.49 4.62 1ek1A1 SER 297 HB2 0.19 0.03 -0.06 -0.04 3.95 4.08 1ek1A1 SER 297 HB3 0.17 0.09 0.37 -0.04 3.93 4.52 1ek1A1 SER 298 H 0.11 0.49 0.29 -0.55 8.46 8.80 1ek1A1 SER 298 HA 0.07 0.07 0.39 -0.75 4.49 4.26 1ek1A1 SER 298 HB2 0.05 -0.07 0.19 -0.04 3.95 4.07 1ek1A1 SER 298 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 1ek1A1 SER 299 H 0.07 0.17 0.04 -0.55 8.46 8.20 1ek1A1 SER 299 HA 0.19 0.08 0.83 -0.75 4.49 4.84 1ek1A1 SER 299 HB2 0.17 -0.11 0.21 -0.04 3.95 4.18 1ek1A1 SER 299 HB3 0.09 0.11 -0.24 -0.04 3.93 3.85 1ek1A1 PRO 300 HA 0.08 0.09 0.34 -0.51 4.44 4.44 1ek1A1 PRO 300 HB2 0.10 -0.13 0.11 -0.04 2.28 2.32 1ek1A1 PRO 300 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 1ek1A1 PRO 300 HG2 0.12 0.06 -0.12 -0.04 2.03 2.05 1ek1A1 PRO 300 HG3 0.00 -0.01 -0.06 -0.04 2.03 1.92 1ek1A1 PRO 300 HD2 0.05 0.17 -0.05 -0.04 3.68 3.81 1ek1A1 PRO 300 HD3 0.04 0.07 -0.27 -0.04 3.65 3.45 1ek1A1 PRO 301 HA 0.04 0.19 0.80 -0.51 4.44 4.95 1ek1A1 PRO 301 HB2 0.02 -0.02 0.02 -0.04 2.28 2.27 1ek1A1 PRO 301 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1ek1A1 PRO 301 HG2 0.03 -0.01 0.09 -0.04 2.03 2.09 1ek1A1 PRO 301 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1ek1A1 PRO 301 HD2 0.06 -0.27 0.28 -0.04 3.68 3.71 1ek1A1 PRO 301 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 1ek1A1 GLU 302 H 0.07 0.08 0.10 -0.55 8.60 8.30 1ek1A1 GLU 302 HA 0.03 0.01 0.33 -0.75 4.29 3.90 1ek1A1 GLU 302 HB2 0.06 0.05 0.03 -0.04 2.09 2.19 1ek1A1 GLU 302 HB3 0.04 -0.16 -0.02 -0.04 1.99 1.81 1ek1A1 GLU 302 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1ek1A1 GLU 302 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1ek1A1 ILE 303 H 0.02 0.04 0.19 -0.55 8.25 7.95 1ek1A1 ILE 303 HA -0.01 0.33 0.72 -0.75 4.18 4.47 1ek1A1 ILE 303 HB 0.00 -0.11 0.17 -0.04 1.89 1.91 1ek1A1 ILE 303 HG12 0.00 -0.11 0.10 -0.04 1.49 1.44 1ek1A1 ILE 303 HG13 -0.00 0.03 0.07 -0.04 1.21 1.26 1ek1A1 ILE 303 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 1ek1A1 ILE 303 HD13 -0.03 0.07 -0.06 -0.04 0.88 0.81 1ek1A1 GLU 304 H 0.01 0.09 0.12 -0.55 8.60 8.28 1ek1A1 GLU 304 HA -0.03 0.05 0.30 -0.75 4.29 3.86 1ek1A1 GLU 304 HB2 -0.04 0.04 0.03 -0.04 2.09 2.08 1ek1A1 GLU 304 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 1ek1A1 GLU 304 HG2 -0.01 0.05 -0.12 -0.04 2.34 2.22 1ek1A1 GLU 304 HG3 -0.01 0.07 0.00 -0.04 2.34 2.35 1ek1A1 GLU 305 H 0.05 -0.10 -1.08 -0.55 8.60 6.93 1ek1A1 GLU 305 HA -0.08 -0.02 0.19 -0.75 4.29 3.63 1ek1A1 GLU 305 HB2 0.09 -0.22 -0.28 -0.04 2.09 1.64 1ek1A1 GLU 305 HB3 0.31 0.27 -0.29 -0.04 1.99 2.23 1ek1A1 GLU 305 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.18 1ek1A1 GLU 305 HG3 -0.22 0.05 -0.11 -0.04 2.34 2.03 1ek1A1 TYR 306 H 0.19 0.89 -0.31 -0.55 8.29 8.51 1ek1A1 TYR 306 HA -0.39 0.16 0.81 -0.75 4.56 4.38 1ek1A1 TYR 306 HB2 -0.29 0.19 -0.18 -0.04 3.06 2.74 1ek1A1 TYR 306 HB3 -0.84 -0.07 -0.07 -0.04 2.98 1.97 1ek1A1 TYR 306 HD2 -0.30 -0.06 -0.21 -0.04 7.15 6.54 1ek1A1 TYR 306 HE2 0.20 0.02 -0.32 -0.04 6.85 6.71 1ek1A1 ALA 307 H -0.16 0.57 -0.26 -0.55 8.40 8.01 1ek1A1 ALA 307 HA -0.15 0.02 0.41 -0.75 4.34 3.87 1ek1A1 ALA 307 HB3 -0.21 -0.04 0.10 -0.04 1.41 1.22 1ek1A1 MET 308 H -0.14 0.11 0.19 -0.55 8.47 8.09 1ek1A1 MET 308 HA -0.22 0.15 0.38 -0.75 4.52 4.08 1ek1A1 MET 308 HB2 0.15 0.06 0.14 -0.04 2.15 2.45 1ek1A1 MET 308 HB3 0.25 -0.03 0.05 -0.04 2.03 2.26 1ek1A1 MET 308 HG2 0.46 0.05 -0.06 -0.04 2.63 3.03 1ek1A1 MET 308 HG3 0.47 0.00 -0.13 -0.04 2.56 2.86 1ek1A1 MET 308 HE3 0.33 0.03 0.01 -0.04 2.10 2.43 1ek1A1 GLU 309 H -0.82 0.02 -0.08 -0.55 8.60 7.18 1ek1A1 GLU 309 HA -3.69 0.13 0.32 -0.75 4.29 0.30 1ek1A1 GLU 309 HB2 -2.18 0.03 0.06 -0.04 2.09 -0.05 1ek1A1 GLU 309 HB3 -0.85 -0.11 0.02 -0.04 1.99 1.01 1ek1A1 GLU 309 HG2 -0.60 0.01 -0.25 -0.04 2.34 1.45 1ek1A1 GLU 309 HG3 -1.11 0.06 -0.02 -0.04 2.34 1.23 1ek1A1 LEU 310 H -0.50 -0.01 -0.54 -0.55 8.37 6.78 1ek1A1 LEU 310 HA -0.27 0.00 0.28 -0.75 4.35 3.61 1ek1A1 LEU 310 HB2 -0.26 -0.10 0.01 -0.04 1.64 1.25 1ek1A1 LEU 310 HB3 -0.30 0.20 0.04 -0.04 1.64 1.54 1ek1A1 LEU 310 HG -0.21 0.05 -0.12 -0.04 1.64 1.32 1ek1A1 LEU 310 HD13 -0.14 -0.04 -0.04 -0.04 0.93 0.67 1ek1A1 LEU 310 HD23 -0.15 0.03 -0.03 -0.04 0.89 0.70 1ek1A1 LEU 311 H -0.34 0.63 -0.04 -0.55 8.37 8.07 1ek1A1 LEU 311 HA -0.21 -0.03 0.32 -0.75 4.35 3.67 1ek1A1 LEU 311 HB2 -0.25 0.02 0.06 -0.04 1.64 1.42 1ek1A1 LEU 311 HB3 -0.24 -0.07 -0.00 -0.04 1.64 1.29 1ek1A1 LEU 311 HG -0.50 0.40 -0.11 -0.04 1.64 1.38 1ek1A1 LEU 311 HD13 -1.33 -0.02 -0.06 -0.04 0.93 -0.51 1ek1A1 LEU 311 HD23 -0.57 -0.03 -0.00 -0.04 0.89 0.24 1ek1A1 CYS 312 H -0.16 0.57 -0.42 -0.55 8.50 7.94 1ek1A1 CYS 312 HA 0.03 0.01 0.42 -0.75 4.58 4.28 1ek1A1 CYS 312 HB2 0.15 0.15 0.06 -0.04 2.97 3.29 1ek1A1 CYS 312 HB3 0.48 0.00 -0.11 -0.04 2.97 3.30 1ek1A1 LYS 313 H -0.06 0.54 0.05 -0.55 8.42 8.39 1ek1A1 LYS 313 HA -0.08 0.03 0.43 -0.75 4.32 3.93 1ek1A1 LYS 313 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 1ek1A1 LYS 313 HB3 -0.11 0.17 0.26 -0.04 1.79 2.07 1ek1A1 LYS 313 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 1ek1A1 LYS 313 HG3 -0.06 -0.03 -0.27 -0.04 1.46 1.07 1ek1A1 LYS 313 HD2 -0.04 -0.08 -0.11 -0.04 1.69 1.42 1ek1A1 LYS 313 HD3 0.01 0.04 0.03 -0.04 1.68 1.73 1ek1A1 LYS 313 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1ek1A1 LYS 313 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 1ek1A1 GLU 314 H -0.09 0.56 -0.11 -0.55 8.60 8.42 1ek1A1 GLU 314 HA -0.02 -0.03 0.37 -0.75 4.29 3.86 1ek1A1 GLU 314 HB2 -0.07 0.14 -0.01 -0.04 2.09 2.12 1ek1A1 GLU 314 HB3 -0.02 -0.06 -0.07 -0.04 1.99 1.81 1ek1A1 GLU 314 HG2 -0.06 -0.06 -0.05 -0.04 2.34 2.13 1ek1A1 GLU 314 HG3 -0.11 0.18 -0.12 -0.04 2.34 2.25 1ek1A1 MET 315 H -0.05 0.57 -0.27 -0.55 8.47 8.17 1ek1A1 MET 315 HA -0.02 -0.07 0.33 -0.75 4.52 4.01 1ek1A1 MET 315 HB2 -0.03 0.27 0.28 -0.04 2.15 2.63 1ek1A1 MET 315 HB3 -0.05 0.10 0.01 -0.04 2.03 2.05 1ek1A1 MET 315 HG2 0.02 -0.05 -0.03 -0.04 2.63 2.52 1ek1A1 MET 315 HG3 0.01 -0.02 -0.04 -0.04 2.56 2.48 1ek1A1 MET 315 HE3 -0.06 -0.01 -0.06 -0.04 2.10 1.93 1ek1A1 VAL 316 H -0.10 0.43 -0.72 -0.55 8.24 7.30 1ek1A1 VAL 316 HA -0.00 0.06 0.51 -0.75 4.13 3.95 1ek1A1 VAL 316 HB -0.31 0.30 0.25 -0.04 2.12 2.32 1ek1A1 VAL 316 HG13 -0.13 -0.03 -0.18 -0.04 0.97 0.59 1ek1A1 VAL 316 HG23 -0.70 0.01 -0.00 -0.04 0.95 0.21 1ek1A1 THR 317 H -0.03 0.44 0.16 -0.55 8.28 8.31 1ek1A1 THR 317 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 1ek1A1 THR 317 HB 0.05 0.04 0.02 -0.04 4.32 4.38 1ek1A1 THR 317 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1ek1A1 PHE 318 H 0.19 0.49 -0.72 -0.55 8.34 7.74 1ek1A1 PHE 318 HA -0.00 -0.06 0.31 -0.75 4.62 4.11 1ek1A1 PHE 318 HB2 0.01 0.00 -0.03 -0.04 3.15 3.10 1ek1A1 PHE 318 HB3 0.01 0.30 0.04 -0.04 3.06 3.37 1ek1A1 PHE 318 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.08 1ek1A1 PHE 318 HE2 -0.14 0.04 -0.12 -0.04 7.38 7.11 1ek1A1 PHE 318 HZ -0.67 -0.03 -0.19 -0.04 7.32 6.39 1ek1A1 LEU 319 H 0.18 0.36 -0.07 -0.55 8.37 8.30 1ek1A1 LEU 319 HA -0.05 -0.05 0.39 -0.75 4.35 3.88 1ek1A1 LEU 319 HB2 0.06 0.07 0.18 -0.04 1.64 1.90 1ek1A1 LEU 319 HB3 0.02 0.35 0.02 -0.04 1.64 1.99 1ek1A1 LEU 319 HG 0.20 0.02 0.04 -0.04 1.64 1.85 1ek1A1 LEU 319 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.68 1ek1A1 LEU 319 HD23 0.23 -0.03 -0.04 -0.04 0.89 1.01 1ek1A1 ASP 320 H 0.01 0.47 -0.14 -0.55 8.40 8.20 1ek1A1 ASP 320 HA -0.02 0.03 0.27 -0.75 4.63 4.15 1ek1A1 ASP 320 HB2 -0.00 0.10 0.15 -0.04 2.71 2.92 1ek1A1 ASP 320 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.57 1ek1A1 LYS 321 H -0.04 0.58 -0.08 -0.55 8.42 8.33 1ek1A1 LYS 321 HA -0.04 -0.01 0.43 -0.75 4.32 3.94 1ek1A1 LYS 321 HB2 -0.06 0.24 0.17 -0.04 1.87 2.18 1ek1A1 LYS 321 HB3 -0.10 -0.07 -0.02 -0.04 1.79 1.56 1ek1A1 LYS 321 HG2 0.00 -0.05 -0.13 -0.04 1.46 1.25 1ek1A1 LYS 321 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1ek1A1 LYS 321 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 1ek1A1 LYS 321 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 1ek1A1 LYS 321 HE2 0.01 0.09 0.13 -0.04 2.99 3.18 1ek1A1 LYS 321 HE3 0.01 0.05 0.07 -0.04 2.99 3.08 1ek1A1 LEU 322 H -0.22 0.60 -0.11 -0.55 8.37 8.09 1ek1A1 LEU 322 HA -0.13 -0.02 0.40 -0.75 4.35 3.84 1ek1A1 LEU 322 HB2 -0.52 0.19 0.13 -0.04 1.64 1.40 1ek1A1 LEU 322 HB3 -0.26 -0.04 0.02 -0.04 1.64 1.32 1ek1A1 LEU 322 HG -0.15 -0.03 0.03 -0.04 1.64 1.44 1ek1A1 LEU 322 HD13 -0.58 -0.03 -0.06 -0.04 0.93 0.22 1ek1A1 LEU 322 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1ek1A1 GLY 323 H -0.08 0.25 -1.03 -0.55 8.43 7.02 1ek1A1 GLY 323 HA2 -0.04 0.09 0.26 -0.51 4.01 3.81 1ek1A1 GLY 323 HA3 -0.05 -0.05 0.38 -0.51 4.01 3.79 1ek1A1 ILE 324 H -0.08 0.40 -0.19 -0.55 8.25 7.83 1ek1A1 ILE 324 HA -0.04 0.16 0.72 -0.75 4.18 4.27 1ek1A1 ILE 324 HB -0.06 -0.07 -0.02 -0.04 1.89 1.70 1ek1A1 ILE 324 HG12 -0.11 0.04 -0.35 -0.04 1.49 1.03 1ek1A1 ILE 324 HG13 -0.14 -0.06 -0.07 -0.04 1.21 0.89 1ek1A1 ILE 324 HG23 -0.06 -0.06 0.01 -0.04 0.93 0.78 1ek1A1 ILE 324 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.67 1ek1A1 PRO 325 HA 0.01 0.16 0.71 -0.51 4.44 4.81 1ek1A1 PRO 325 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1ek1A1 PRO 325 HB3 0.00 -0.01 0.00 -0.04 2.02 1.98 1ek1A1 PRO 325 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1ek1A1 PRO 325 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1ek1A1 PRO 325 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1ek1A1 PRO 325 HD3 -0.02 0.23 0.29 -0.04 3.65 4.10 1ek1A1 GLN 326 H -0.01 0.16 -0.15 -0.55 8.47 7.92 1ek1A1 GLN 326 HA 0.06 0.25 0.56 -0.75 4.36 4.48 1ek1A1 GLN 326 HB2 0.01 -0.15 -0.27 -0.04 2.15 1.70 1ek1A1 GLN 326 HB3 0.02 -0.03 -0.16 -0.04 2.02 1.80 1ek1A1 GLN 326 HG2 0.07 0.01 -0.01 -0.04 2.40 2.44 1ek1A1 GLN 326 HG3 0.05 0.11 -0.06 -0.04 2.39 2.44 1ek1A1 GLN 326 HE21 0.04 -0.14 0.02 -0.04 6.97 6.85 1ek1A1 GLN 326 HE22 0.05 0.11 0.08 -0.04 7.69 7.89 1ek1A1 ALA 327 H 0.02 0.64 0.35 -0.55 8.40 8.86 1ek1A1 ALA 327 HA -0.11 0.25 0.74 -0.75 4.34 4.47 1ek1A1 ALA 327 HB3 -0.42 -0.04 -0.14 -0.04 1.41 0.77 1ek1A1 VAL 328 H -0.21 0.42 0.32 -0.55 8.24 8.23 1ek1A1 VAL 328 HA 0.01 0.21 0.96 -0.75 4.13 4.56 1ek1A1 VAL 328 HB -0.14 0.08 0.21 -0.04 2.12 2.23 1ek1A1 VAL 328 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 1ek1A1 VAL 328 HG23 -0.14 0.01 -0.10 -0.04 0.95 0.68 1ek1A1 PHE 329 H 0.26 0.47 0.30 -0.55 8.34 8.81 1ek1A1 PHE 329 HA -0.05 0.09 0.85 -0.75 4.62 4.76 1ek1A1 PHE 329 HB2 -0.00 0.13 0.28 -0.04 3.15 3.52 1ek1A1 PHE 329 HB3 -0.02 -0.10 0.06 -0.04 3.06 2.96 1ek1A1 PHE 329 HD2 0.01 0.03 0.01 -0.04 7.28 7.28 1ek1A1 PHE 329 HE2 0.00 0.05 -0.10 -0.04 7.38 7.29 1ek1A1 PHE 329 HZ 0.02 0.07 -0.10 -0.04 7.32 7.27 1ek1A1 ILE 330 H 0.02 0.59 0.29 -0.55 8.25 8.60 1ek1A1 ILE 330 HA 0.01 0.25 1.12 -0.75 4.18 4.80 1ek1A1 ILE 330 HB -0.15 -0.10 0.14 -0.04 1.89 1.74 1ek1A1 ILE 330 HG12 -0.06 0.19 -0.35 -0.04 1.49 1.23 1ek1A1 ILE 330 HG13 0.02 -0.02 -0.23 -0.04 1.21 0.94 1ek1A1 ILE 330 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 1ek1A1 ILE 330 HD13 0.24 0.13 -0.72 -0.04 0.88 0.50 1ek1A1 GLY 331 H -0.01 0.27 0.15 -0.55 8.43 8.29 1ek1A1 GLY 331 HA2 0.35 0.27 0.61 -0.51 4.01 4.73 1ek1A1 GLY 331 HA3 0.16 -0.08 0.08 -0.51 4.01 3.66 1ek1A1 HIS 332 H 0.38 0.50 0.28 -0.55 8.41 9.03 1ek1A1 HIS 332 HA 0.13 0.14 0.96 -0.75 4.63 5.11 1ek1A1 HIS 332 HB2 0.05 0.08 0.02 -0.04 3.26 3.37 1ek1A1 HIS 332 HB3 -0.06 0.00 0.05 -0.04 3.20 3.15 1ek1A1 HIS 332 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1ek1A1 HIS 332 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.64 1ek1A1 ASP 333 H -0.34 0.38 0.32 -0.55 8.40 8.22 1ek1A1 ASP 333 HA -0.00 0.15 0.43 -0.75 4.63 4.45 1ek1A1 ASP 333 HB2 -0.18 0.04 -0.18 -0.04 2.71 2.35 1ek1A1 ASP 333 HB3 0.25 0.00 0.33 -0.04 2.70 3.24 1ek1A1 TRP 334 H 0.40 0.06 0.31 -0.55 7.97 8.19 1ek1A1 TRP 334 HA 0.17 0.09 0.35 -0.75 4.62 4.48 1ek1A1 TRP 334 HB2 0.04 -0.17 0.26 -0.04 3.23 3.31 1ek1A1 TRP 334 HB3 0.18 0.13 0.01 -0.04 3.23 3.51 1ek1A1 TRP 334 HD1 -0.01 -0.05 0.07 -0.04 7.22 7.18 1ek1A1 TRP 334 HE1 -2.26 -0.01 -0.02 -0.04 10.20 7.86 1ek1A1 TRP 334 HE3 0.32 -0.08 0.13 -0.04 7.59 7.91 1ek1A1 TRP 334 HZ2 -0.12 -0.07 0.00 -0.04 7.44 7.21 1ek1A1 TRP 334 HZ3 0.16 -0.04 0.02 -0.04 7.13 7.23 1ek1A1 TRP 334 HH2 0.08 -0.00 0.05 -0.04 7.19 7.29 1ek1A1 ALA 335 H 0.27 0.25 -0.55 -0.55 8.40 7.82 1ek1A1 ALA 335 HA 0.42 0.09 0.48 -0.75 4.34 4.58 1ek1A1 ALA 335 HB3 0.21 0.08 -0.02 -0.04 1.41 1.65 1ek1A1 GLY 336 H 0.22 0.27 -0.42 -0.55 8.43 7.95 1ek1A1 GLY 336 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1ek1A1 GLY 336 HA3 0.12 0.09 0.08 -0.51 4.01 3.79 1ek1A1 VAL 337 H 0.30 0.24 -0.47 -0.55 8.24 7.76 1ek1A1 VAL 337 HA 0.44 0.10 0.29 -0.75 4.13 4.20 1ek1A1 VAL 337 HB 0.55 0.21 0.09 -0.04 2.12 2.93 1ek1A1 VAL 337 HG13 0.37 -0.01 -0.10 -0.04 0.97 1.19 1ek1A1 VAL 337 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1ek1A1 MET 338 H 0.40 0.25 -0.25 -0.55 8.47 8.32 1ek1A1 MET 338 HA 0.29 -0.01 0.30 -0.75 4.52 4.35 1ek1A1 MET 338 HB2 0.29 -0.02 0.08 -0.04 2.15 2.46 1ek1A1 MET 338 HB3 0.32 0.14 0.20 -0.04 2.03 2.64 1ek1A1 MET 338 HG2 0.07 0.03 -0.53 -0.04 2.63 2.16 1ek1A1 MET 338 HG3 0.12 -0.05 -0.12 -0.04 2.56 2.48 1ek1A1 MET 338 HE3 0.21 -0.00 -0.06 -0.04 2.10 2.21 1ek1A1 VAL 339 H 0.13 0.92 0.02 -0.55 8.24 8.76 1ek1A1 VAL 339 HA -0.11 0.01 0.39 -0.75 4.13 3.67 1ek1A1 VAL 339 HB -0.06 -0.04 0.19 -0.04 2.12 2.17 1ek1A1 VAL 339 HG13 -0.55 0.08 -0.18 -0.04 0.97 0.28 1ek1A1 VAL 339 HG23 0.08 -0.06 -0.05 -0.04 0.95 0.88 1ek1A1 TRP 340 H 0.11 0.65 -0.30 -0.55 7.97 7.88 1ek1A1 TRP 340 HA -0.06 0.06 0.40 -0.75 4.62 4.27 1ek1A1 TRP 340 HB2 0.14 0.15 0.06 -0.04 3.23 3.54 1ek1A1 TRP 340 HB3 -0.28 -0.05 -0.08 -0.04 3.23 2.78 1ek1A1 TRP 340 HD1 0.16 -0.00 -0.36 -0.04 7.22 6.97 1ek1A1 TRP 340 HE1 0.09 0.31 -0.29 -0.04 10.20 10.26 1ek1A1 TRP 340 HE3 -0.17 0.01 -0.07 -0.04 7.59 7.32 1ek1A1 TRP 340 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.41 1ek1A1 TRP 340 HZ3 -0.03 0.06 -0.10 -0.04 7.13 7.02 1ek1A1 TRP 340 HH2 -0.04 -0.00 -0.27 -0.04 7.19 6.84 1ek1A1 ASN 341 H 0.29 0.46 -0.10 -0.55 8.53 8.63 1ek1A1 ASN 341 HA 0.17 0.02 0.41 -0.75 4.76 4.61 1ek1A1 ASN 341 HB2 0.33 0.10 0.13 -0.04 2.88 3.39 1ek1A1 ASN 341 HB3 0.40 -0.07 -0.06 -0.04 2.79 3.02 1ek1A1 ASN 341 HD21 0.22 -0.01 -0.05 -0.04 7.03 7.14 1ek1A1 ASN 341 HD22 0.15 -0.01 -0.00 -0.04 7.74 7.84 1ek1A1 MET 342 H 0.11 0.58 -0.37 -0.55 8.47 8.25 1ek1A1 MET 342 HA 0.18 -0.04 0.32 -0.75 4.52 4.23 1ek1A1 MET 342 HB2 -0.14 0.35 0.24 -0.04 2.15 2.55 1ek1A1 MET 342 HB3 -0.30 0.03 -0.01 -0.04 2.03 1.71 1ek1A1 MET 342 HG2 -0.26 -0.06 -0.18 -0.04 2.63 2.09 1ek1A1 MET 342 HG3 -1.26 -0.04 -0.04 -0.04 2.56 1.18 1ek1A1 MET 342 HE3 -0.19 0.01 -0.09 -0.04 2.10 1.79 1ek1A1 ALA 343 H 0.02 0.41 -0.16 -0.55 8.40 8.12 1ek1A1 ALA 343 HA 0.07 0.06 0.20 -0.75 4.34 3.91 1ek1A1 ALA 343 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 1ek1A1 LEU 344 H -0.02 0.30 -0.48 -0.55 8.37 7.62 1ek1A1 LEU 344 HA -0.21 0.06 0.45 -0.75 4.35 3.89 1ek1A1 LEU 344 HB2 -0.29 0.01 0.02 -0.04 1.64 1.34 1ek1A1 LEU 344 HB3 -0.18 -0.00 0.12 -0.04 1.64 1.54 1ek1A1 LEU 344 HG -0.84 -0.02 -0.15 -0.04 1.64 0.60 1ek1A1 LEU 344 HD13 -0.30 0.00 -0.04 -0.04 0.93 0.55 1ek1A1 LEU 344 HD23 -0.35 -0.06 0.02 -0.04 0.89 0.46 1ek1A1 PHE 345 H 0.05 0.72 -0.04 -0.55 8.34 8.52 1ek1A1 PHE 345 HA -0.28 0.14 0.90 -0.75 4.62 4.63 1ek1A1 PHE 345 HB2 -0.26 0.17 0.08 -0.04 3.15 3.10 1ek1A1 PHE 345 HB3 -0.78 -0.09 -0.01 -0.04 3.06 2.14 1ek1A1 PHE 345 HD2 -0.33 0.08 0.01 -0.04 7.28 7.00 1ek1A1 PHE 345 HE2 -0.70 -0.04 -0.06 -0.04 7.38 6.54 1ek1A1 PHE 345 HZ -0.94 0.04 -0.11 -0.04 7.32 6.27 1ek1A1 TYR 346 H 0.09 0.85 -0.11 -0.55 8.29 8.57 1ek1A1 TYR 346 HA 0.09 0.09 0.76 -0.75 4.56 4.74 1ek1A1 TYR 346 HB2 0.07 0.02 0.13 -0.04 3.06 3.25 1ek1A1 TYR 346 HB3 0.09 -0.12 0.09 -0.04 2.98 3.00 1ek1A1 TYR 346 HD2 0.11 0.01 -0.01 -0.04 7.15 7.21 1ek1A1 TYR 346 HE2 0.13 -0.08 -0.17 -0.04 6.85 6.70 1ek1A1 PRO 347 HA 0.10 0.17 0.63 -0.51 4.44 4.83 1ek1A1 PRO 347 HB2 0.05 -0.02 0.00 -0.04 2.28 2.27 1ek1A1 PRO 347 HB3 0.03 0.11 0.15 -0.04 2.02 2.27 1ek1A1 PRO 347 HG2 0.01 -0.03 0.02 -0.04 2.03 2.00 1ek1A1 PRO 347 HG3 -0.03 0.22 -0.08 -0.04 2.03 2.09 1ek1A1 PRO 347 HD2 0.09 -0.06 0.13 -0.04 3.68 3.81 1ek1A1 PRO 347 HD3 0.03 0.27 -0.49 -0.04 3.65 3.42 1ek1A1 GLU 348 H 0.12 0.08 -0.02 -0.55 8.60 8.23 1ek1A1 GLU 348 HA 0.08 0.11 0.43 -0.75 4.29 4.15 1ek1A1 GLU 348 HB2 0.11 -0.10 0.12 -0.04 2.09 2.18 1ek1A1 GLU 348 HB3 0.07 0.06 -0.01 -0.04 1.99 2.07 1ek1A1 GLU 348 HG2 0.07 -0.01 0.04 -0.04 2.34 2.39 1ek1A1 GLU 348 HG3 0.07 0.02 0.05 -0.04 2.34 2.44 1ek1A1 ARG 349 H 0.15 -0.01 -0.17 -0.55 8.46 7.88 1ek1A1 ARG 349 HA 0.10 0.34 0.45 -0.75 4.34 4.48 1ek1A1 ARG 349 HB2 0.18 0.04 -0.07 -0.04 1.90 2.01 1ek1A1 ARG 349 HB3 0.13 -0.01 0.02 -0.04 1.80 1.90 1ek1A1 ARG 349 HG2 0.14 -0.14 0.04 -0.04 1.67 1.68 1ek1A1 ARG 349 HG3 0.04 -0.02 0.00 -0.04 1.67 1.65 1ek1A1 ARG 349 HD2 0.07 0.28 -0.03 -0.04 3.22 3.50 1ek1A1 ARG 349 HD3 0.07 -0.07 -0.02 -0.04 3.22 3.16 1ek1A1 VAL 350 H 0.16 0.13 -1.03 -0.55 8.24 6.95 1ek1A1 VAL 350 HA 0.30 0.15 1.06 -0.75 4.13 4.89 1ek1A1 VAL 350 HB 0.15 0.06 0.10 -0.04 2.12 2.39 1ek1A1 VAL 350 HG13 0.21 -0.01 -0.24 -0.04 0.97 0.89 1ek1A1 VAL 350 HG23 0.19 -0.00 -0.17 -0.04 0.95 0.93 1ek1A1 ARG 351 H 0.09 0.51 0.29 -0.55 8.46 8.79 1ek1A1 ARG 351 HA 0.06 0.14 0.72 -0.75 4.34 4.51 1ek1A1 ARG 351 HB2 0.02 -0.02 0.01 -0.04 1.90 1.86 1ek1A1 ARG 351 HB3 0.00 -0.03 -0.04 -0.04 1.80 1.69 1ek1A1 ARG 351 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 1ek1A1 ARG 351 HG3 -0.04 0.03 -0.35 -0.04 1.67 1.27 1ek1A1 ARG 351 HD2 0.01 0.01 0.09 -0.04 3.22 3.29 1ek1A1 ARG 351 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1ek1A1 ALA 352 H 0.11 0.18 0.25 -0.55 8.40 8.39 1ek1A1 ALA 352 HA 0.20 0.27 0.53 -0.75 4.34 4.58 1ek1A1 ALA 352 HB3 0.03 0.01 -0.12 -0.04 1.41 1.28 1ek1A1 VAL 353 H 0.40 0.75 0.28 -0.55 8.24 9.12 1ek1A1 VAL 353 HA 0.15 0.34 1.17 -0.75 4.13 5.04 1ek1A1 VAL 353 HB -0.16 -0.08 -0.07 -0.04 2.12 1.77 1ek1A1 VAL 353 HG13 -0.40 -0.03 -0.11 -0.04 0.97 0.40 1ek1A1 VAL 353 HG23 0.13 0.05 -0.14 -0.04 0.95 0.95 1ek1A1 ALA 354 H -0.18 0.47 0.36 -0.55 8.40 8.50 1ek1A1 ALA 354 HA -0.50 0.21 0.93 -0.75 4.34 4.22 1ek1A1 ALA 354 HB3 -0.44 -0.01 -0.09 -0.04 1.41 0.83 1ek1A1 SER 355 H -0.18 0.54 0.33 -0.55 8.46 8.60 1ek1A1 SER 355 HA -0.16 0.24 1.08 -0.75 4.49 4.89 1ek1A1 SER 355 HB2 -0.53 -0.02 -0.03 -0.04 3.95 3.33 1ek1A1 SER 355 HB3 0.54 0.03 0.01 -0.04 3.93 4.47 1ek1A1 LEU 356 H 0.13 0.25 0.33 -0.55 8.37 8.53 1ek1A1 LEU 356 HA 0.12 0.23 1.00 -0.75 4.35 4.94 1ek1A1 LEU 356 HB2 0.32 -0.10 0.34 -0.04 1.64 2.16 1ek1A1 LEU 356 HB3 0.31 -0.09 0.06 -0.04 1.64 1.89 1ek1A1 LEU 356 HG 0.26 0.14 -0.25 -0.04 1.64 1.75 1ek1A1 LEU 356 HD13 0.10 -0.04 -0.09 -0.04 0.93 0.86 1ek1A1 LEU 356 HD23 0.09 0.07 -0.16 -0.04 0.89 0.84 1ek1A1 ASN 357 H 0.11 0.84 0.25 -0.55 8.53 9.18 1ek1A1 ASN 357 HA 0.08 -0.06 0.49 -0.75 4.76 4.52 1ek1A1 ASN 357 HB2 -0.01 -0.00 0.31 -0.04 2.88 3.14 1ek1A1 ASN 357 HB3 0.05 0.11 0.15 -0.04 2.79 3.05 1ek1A1 ASN 357 HD21 0.07 -0.01 0.01 -0.04 7.03 7.06 1ek1A1 ASN 357 HD22 0.11 0.01 0.11 -0.04 7.74 7.93 1ek1A1 THR 358 H 0.09 0.54 0.08 -0.55 8.28 8.44 1ek1A1 THR 358 HA 0.09 0.08 0.38 -0.75 4.39 4.18 1ek1A1 THR 358 HB 0.26 -0.11 -0.04 -0.04 4.32 4.39 1ek1A1 THR 358 HG23 0.19 0.06 -0.16 -0.04 1.22 1.27 1ek1A1 PRO 359 HA 0.06 0.12 0.53 -0.51 4.44 4.65 1ek1A1 PRO 359 HB2 -0.05 0.13 -0.14 -0.04 2.28 2.18 1ek1A1 PRO 359 HB3 0.01 -0.01 -0.11 -0.04 2.02 1.88 1ek1A1 PRO 359 HG2 0.01 0.03 -0.12 -0.04 2.03 1.90 1ek1A1 PRO 359 HG3 0.03 0.06 -0.11 -0.04 2.03 1.97 1ek1A1 PRO 359 HD2 0.05 0.03 0.10 -0.04 3.68 3.82 1ek1A1 PRO 359 HD3 0.06 0.09 0.19 -0.04 3.65 3.94 1ek1A1 PHE 360 H -0.32 0.14 0.09 -0.55 8.34 7.69 1ek1A1 PHE 360 HA -0.52 0.10 0.59 -0.75 4.62 4.03 1ek1A1 PHE 360 HB2 -1.45 0.02 0.04 -0.04 3.15 1.73 1ek1A1 PHE 360 HB3 -0.58 -0.04 0.20 -0.04 3.06 2.60 1ek1A1 PHE 360 HD2 -0.35 -0.03 -0.03 -0.04 7.28 6.83 1ek1A1 PHE 360 HE2 -0.67 0.03 -0.11 -0.04 7.38 6.58 1ek1A1 PHE 360 HZ -0.59 0.05 -0.08 -0.04 7.32 6.66 1ek1A1 MET 361 H -0.21 0.17 -0.01 -0.55 8.47 7.88 1ek1A1 MET 361 HA -0.31 0.22 0.88 -0.75 4.52 4.56 1ek1A1 MET 361 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.11 1ek1A1 MET 361 HB3 -0.08 0.03 0.07 -0.04 2.03 2.01 1ek1A1 MET 361 HG2 -0.03 0.01 -0.07 -0.04 2.63 2.50 1ek1A1 MET 361 HG3 -0.06 -0.01 -0.40 -0.04 2.56 2.04 1ek1A1 MET 361 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 1ek1A1 PRO 362 HA -0.55 0.05 0.31 -0.51 4.44 3.74 1ek1A1 PRO 362 HB2 -0.24 -0.02 -0.10 -0.04 2.28 1.88 1ek1A1 PRO 362 HB3 -0.83 0.10 0.03 -0.04 2.02 1.28 1ek1A1 PRO 362 HG2 -1.55 0.04 -0.02 -0.04 2.03 0.45 1ek1A1 PRO 362 HG3 -2.47 0.05 -0.06 -0.04 2.03 -0.50 1ek1A1 PRO 362 HD2 -0.44 0.06 0.10 -0.04 3.68 3.36 1ek1A1 PRO 362 HD3 -1.45 0.19 -0.55 -0.04 3.65 1.79 1ek1A1 PRO 363 HA 0.13 0.09 0.70 -0.51 4.44 4.84 1ek1A1 PRO 363 HB2 -0.10 0.02 -0.10 -0.04 2.28 2.06 1ek1A1 PRO 363 HB3 0.16 -0.00 0.03 -0.04 2.02 2.17 1ek1A1 PRO 363 HG2 -0.32 0.01 -0.10 -0.04 2.03 1.59 1ek1A1 PRO 363 HG3 -0.22 0.02 -0.09 -0.04 2.03 1.69 1ek1A1 PRO 363 HD2 -0.24 0.13 0.10 -0.04 3.68 3.62 1ek1A1 PRO 363 HD3 -0.24 0.10 0.10 -0.04 3.65 3.56 1ek1A1 ASP 364 H 0.23 0.15 0.09 -0.55 8.40 8.32 1ek1A1 ASP 364 HA 0.10 0.19 0.61 -0.75 4.63 4.78 1ek1A1 ASP 364 HB2 0.15 -0.08 -0.00 -0.04 2.71 2.74 1ek1A1 ASP 364 HB3 0.09 0.02 -0.01 -0.04 2.70 2.77 1ek1A1 PRO 365 HA 0.04 0.08 0.32 -0.51 4.44 4.37 1ek1A1 PRO 365 HB2 0.03 0.00 -0.02 -0.04 2.28 2.25 1ek1A1 PRO 365 HB3 -0.09 0.09 0.09 -0.04 2.02 2.08 1ek1A1 PRO 365 HG2 0.05 -0.04 0.03 -0.04 2.03 2.03 1ek1A1 PRO 365 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1ek1A1 PRO 365 HD2 0.07 0.05 0.25 -0.04 3.68 4.00 1ek1A1 PRO 365 HD3 0.00 0.36 0.23 -0.04 3.65 4.20 1ek1A1 ASP 366 H 0.15 0.09 -0.52 -0.55 8.40 7.57 1ek1A1 ASP 366 HA 0.15 0.18 0.75 -0.75 4.63 4.96 1ek1A1 ASP 366 HB2 0.06 -0.01 0.17 -0.04 2.71 2.89 1ek1A1 ASP 366 HB3 0.07 0.03 -0.01 -0.04 2.70 2.75 1ek1A1 VAL 367 H 0.30 0.46 -0.46 -0.55 8.24 7.99 1ek1A1 VAL 367 HA 0.02 0.07 0.68 -0.75 4.13 4.15 1ek1A1 VAL 367 HB 0.13 0.02 0.07 -0.04 2.12 2.30 1ek1A1 VAL 367 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1ek1A1 VAL 367 HG23 0.07 -0.02 -0.35 -0.04 0.95 0.60 1ek1A1 SER 368 H -0.10 0.13 0.04 -0.55 8.46 7.98 1ek1A1 SER 368 HA -0.73 0.14 0.42 -0.75 4.49 3.56 1ek1A1 SER 368 HB2 -0.23 0.10 0.12 -0.04 3.95 3.90 1ek1A1 SER 368 HB3 -0.16 -0.01 0.15 -0.04 3.93 3.87 1ek1A1 PRO 369 HA -0.12 0.14 0.38 -0.51 4.44 4.32 1ek1A1 PRO 369 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 1ek1A1 PRO 369 HB3 -0.30 0.11 0.16 -0.04 2.02 1.95 1ek1A1 PRO 369 HG2 -0.35 -0.15 0.06 -0.04 2.03 1.55 1ek1A1 PRO 369 HG3 -0.58 0.11 0.13 -0.04 2.03 1.66 1ek1A1 PRO 369 HD2 -0.95 0.01 0.26 -0.04 3.68 2.96 1ek1A1 PRO 369 HD3 -2.66 0.29 0.24 -0.04 3.65 1.49 1ek1A1 MET 370 H -0.23 0.09 -0.21 -0.55 8.47 7.58 1ek1A1 MET 370 HA -0.03 0.11 0.39 -0.75 4.52 4.24 1ek1A1 MET 370 HB2 -0.12 -0.04 0.07 -0.04 2.15 2.01 1ek1A1 MET 370 HB3 -0.06 0.07 -0.09 -0.04 2.03 1.91 1ek1A1 MET 370 HG2 -0.04 -0.06 -0.00 -0.04 2.63 2.49 1ek1A1 MET 370 HG3 -0.03 0.04 -0.00 -0.04 2.56 2.52 1ek1A1 MET 370 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1ek1A1 LYS 371 H -0.11 0.10 -0.22 -0.55 8.42 7.63 1ek1A1 LYS 371 HA -0.05 0.04 0.32 -0.75 4.32 3.88 1ek1A1 LYS 371 HB2 -0.07 0.18 0.04 -0.04 1.87 1.98 1ek1A1 LYS 371 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 1ek1A1 LYS 371 HG2 -0.12 -0.15 0.05 -0.04 1.46 1.20 1ek1A1 LYS 371 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 1ek1A1 LYS 371 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 1ek1A1 LYS 371 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1ek1A1 LYS 371 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 1ek1A1 LYS 371 HE3 -0.09 -0.07 0.00 -0.04 2.99 2.79 1ek1A1 VAL 372 H -0.06 0.32 -0.39 -0.55 8.24 7.56 1ek1A1 VAL 372 HA -0.05 0.01 0.29 -0.75 4.13 3.63 1ek1A1 VAL 372 HB -0.03 -0.03 0.05 -0.04 2.12 2.07 1ek1A1 VAL 372 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 1ek1A1 VAL 372 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 1ek1A1 ILE 373 H -0.01 0.47 -0.41 -0.55 8.25 7.75 1ek1A1 ILE 373 HA 0.10 0.03 0.58 -0.75 4.18 4.14 1ek1A1 ILE 373 HB 0.04 0.10 0.17 -0.04 1.89 2.16 1ek1A1 ILE 373 HG12 0.06 0.10 0.06 -0.04 1.49 1.67 1ek1A1 ILE 373 HG13 0.12 -0.07 0.01 -0.04 1.21 1.23 1ek1A1 ILE 373 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 1ek1A1 ILE 373 HD13 0.19 -0.05 -0.14 -0.04 0.88 0.84 1ek1A1 ARG 374 H -0.02 0.41 -0.08 -0.55 8.46 8.22 1ek1A1 ARG 374 HA -0.01 0.03 0.29 -0.75 4.34 3.91 1ek1A1 ARG 374 HB2 -0.03 0.16 0.08 -0.04 1.90 2.07 1ek1A1 ARG 374 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 1ek1A1 ARG 374 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.56 1ek1A1 ARG 374 HG3 -0.02 -0.00 -0.12 -0.04 1.67 1.49 1ek1A1 ARG 374 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1ek1A1 ARG 374 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1ek1A1 SER 375 H -0.07 0.12 -0.76 -0.55 8.46 7.21 1ek1A1 SER 375 HA -0.05 0.12 0.72 -0.75 4.49 4.53 1ek1A1 SER 375 HB2 -0.10 0.01 0.04 -0.04 3.95 3.86 1ek1A1 SER 375 HB3 -0.06 -0.06 -0.02 -0.04 3.93 3.75 1ek1A1 ILE 376 H -0.23 0.27 0.02 -0.55 8.25 7.76 1ek1A1 ILE 376 HA -0.21 0.04 0.43 -0.75 4.18 3.68 1ek1A1 ILE 376 HB -0.93 -0.19 0.10 -0.04 1.89 0.82 1ek1A1 ILE 376 HG12 -0.52 0.15 0.26 -0.04 1.49 1.33 1ek1A1 ILE 376 HG13 -1.41 -0.05 0.12 -0.04 1.21 -0.17 1ek1A1 ILE 376 HG23 -0.57 -0.02 0.08 -0.04 0.93 0.38 1ek1A1 ILE 376 HD13 -0.27 -0.02 0.13 -0.04 0.88 0.68 1ek1A1 PRO 377 HA 0.04 0.16 0.37 -0.51 4.44 4.50 1ek1A1 PRO 377 HB2 0.14 -0.04 0.01 -0.04 2.28 2.34 1ek1A1 PRO 377 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1ek1A1 PRO 377 HG2 0.05 -0.11 0.15 -0.04 2.03 2.07 1ek1A1 PRO 377 HG3 -0.00 0.07 0.12 -0.04 2.03 2.17 1ek1A1 PRO 377 HD2 -0.09 -0.00 0.29 -0.04 3.68 3.83 1ek1A1 PRO 377 HD3 -0.05 0.28 0.27 -0.04 3.65 4.11 1ek1A1 VAL 378 H 0.08 0.14 -0.15 -0.55 8.24 7.76 1ek1A1 VAL 378 HA -0.30 -0.04 0.36 -0.75 4.13 3.40 1ek1A1 VAL 378 HB 0.02 0.05 0.10 -0.04 2.12 2.24 1ek1A1 VAL 378 HG13 0.24 0.01 -0.07 -0.04 0.97 1.12 1ek1A1 VAL 378 HG23 -0.34 0.02 -0.01 -0.04 0.95 0.57 1ek1A1 PHE 379 H 0.24 0.38 -0.49 -0.55 8.34 7.92 1ek1A1 PHE 379 HA -0.03 -0.01 0.44 -0.75 4.62 4.26 1ek1A1 PHE 379 HB2 -0.06 0.39 0.15 -0.04 3.15 3.58 1ek1A1 PHE 379 HB3 -0.14 -0.04 0.24 -0.04 3.06 3.08 1ek1A1 PHE 379 HD2 -0.03 -0.09 -0.10 -0.04 7.28 7.02 1ek1A1 PHE 379 HE2 -0.05 -0.04 0.01 -0.04 7.38 7.26 1ek1A1 PHE 379 HZ -0.06 0.02 0.02 -0.04 7.32 7.25 1ek1A1 ASN 380 H 0.14 0.21 -0.81 -0.55 8.53 7.53 1ek1A1 ASN 380 HA -0.01 0.14 0.51 -0.75 4.76 4.64 1ek1A1 ASN 380 HB2 0.09 0.20 0.28 -0.04 2.88 3.40 1ek1A1 ASN 380 HB3 0.08 0.08 0.64 -0.04 2.79 3.55 1ek1A1 ASN 380 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.92 1ek1A1 ASN 380 HD22 0.01 0.10 0.05 -0.04 7.74 7.86 1ek1A1 TYR 381 H 0.24 1.40 0.44 -0.55 8.29 9.82 1ek1A1 TYR 381 HA -0.19 -0.05 0.35 -0.75 4.56 3.92 1ek1A1 TYR 381 HB2 -0.50 -0.04 0.04 -0.04 3.06 2.52 1ek1A1 TYR 381 HB3 -0.22 0.06 0.17 -0.04 2.98 2.94 1ek1A1 TYR 381 HD2 -0.42 0.17 0.06 -0.04 7.15 6.93 1ek1A1 TYR 381 HE2 -0.13 0.07 -0.02 -0.04 6.85 6.73 1ek1A1 GLN 382 H -1.60 0.11 -0.69 -0.55 8.47 5.74 1ek1A1 GLN 382 HA -1.04 -0.02 0.27 -0.75 4.36 2.82 1ek1A1 GLN 382 HB2 -0.72 0.22 -0.06 -0.04 2.15 1.54 1ek1A1 GLN 382 HB3 -0.31 0.03 -0.08 -0.04 2.02 1.61 1ek1A1 GLN 382 HG2 -0.40 -0.02 0.02 -0.04 2.40 1.96 1ek1A1 GLN 382 HG3 -2.00 -0.07 -0.01 -0.04 2.39 0.27 1ek1A1 GLN 382 HE21 -1.12 0.02 -0.01 -0.04 6.97 5.82 1ek1A1 GLN 382 HE22 -0.46 -0.05 -0.02 -0.04 7.69 7.12 1ek1A1 LEU 383 H -0.24 0.90 -0.13 -0.55 8.37 8.35 1ek1A1 LEU 383 HA -0.04 0.02 0.61 -0.75 4.35 4.19 1ek1A1 LEU 383 HB2 -0.05 0.14 0.20 -0.04 1.64 1.89 1ek1A1 LEU 383 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.49 1ek1A1 LEU 383 HG -0.00 -0.06 0.02 -0.04 1.64 1.56 1ek1A1 LEU 383 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.79 1ek1A1 LEU 383 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1ek1A1 TYR 384 H -0.03 0.49 -0.06 -0.55 8.29 8.13 1ek1A1 TYR 384 HA -0.03 0.01 0.29 -0.75 4.56 4.08 1ek1A1 TYR 384 HB2 -0.09 -0.09 -0.12 -0.04 3.06 2.72 1ek1A1 TYR 384 HB3 -0.27 0.32 0.22 -0.04 2.98 3.21 1ek1A1 TYR 384 HD2 -0.01 0.02 0.01 -0.04 7.15 7.13 1ek1A1 TYR 384 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.83 1ek1A1 PHE 385 H -0.23 0.56 -0.25 -0.55 8.34 7.87 1ek1A1 PHE 385 HA -0.43 -0.09 0.35 -0.75 4.62 3.69 1ek1A1 PHE 385 HB2 -0.39 0.21 0.06 -0.04 3.15 2.99 1ek1A1 PHE 385 HB3 -0.31 -0.03 -0.06 -0.04 3.06 2.62 1ek1A1 PHE 385 HD2 -1.43 -0.03 -0.05 -0.04 7.28 5.73 1ek1A1 PHE 385 HE2 -0.25 -0.04 -0.05 -0.04 7.38 7.00 1ek1A1 PHE 385 HZ 0.27 0.00 -0.06 -0.04 7.32 7.49 1ek1A1 GLN 386 H 0.05 0.30 -0.25 -0.55 8.47 8.02 1ek1A1 GLN 386 HA 0.08 -0.11 0.23 -0.75 4.36 3.80 1ek1A1 GLN 386 HB2 0.04 0.15 0.19 -0.04 2.15 2.49 1ek1A1 GLN 386 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.97 1ek1A1 GLN 386 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 1ek1A1 GLN 386 HG3 0.05 -0.04 0.10 -0.04 2.39 2.46 1ek1A1 GLN 386 HE21 0.21 -0.04 -0.08 -0.04 6.97 7.01 1ek1A1 GLN 386 HE22 0.08 0.18 0.16 -0.04 7.69 8.06 1ek1A1 GLU 387 H 0.02 0.33 -0.54 -0.55 8.60 7.86 1ek1A1 GLU 387 HA 0.01 0.15 0.90 -0.75 4.29 4.59 1ek1A1 GLU 387 HB2 0.05 0.08 0.14 -0.04 2.09 2.31 1ek1A1 GLU 387 HB3 0.03 -0.11 0.11 -0.04 1.99 1.98 1ek1A1 GLU 387 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.30 1ek1A1 GLU 387 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 1ek1A1 PRO 388 HA -0.02 -0.03 0.47 -0.51 4.44 4.35 1ek1A1 PRO 388 HB2 -0.00 -0.01 0.13 -0.04 2.28 2.36 1ek1A1 PRO 388 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1ek1A1 PRO 388 HG2 0.00 -0.02 0.15 -0.04 2.03 2.13 1ek1A1 PRO 388 HG3 -0.00 0.05 0.15 -0.04 2.03 2.19 1ek1A1 PRO 388 HD2 0.01 0.01 0.33 -0.04 3.68 3.99 1ek1A1 PRO 388 HD3 0.01 0.80 0.59 -0.04 3.65 5.01 1ek1A1 GLY 389 H -0.03 0.14 0.17 -0.55 8.43 8.16 1ek1A1 GLY 389 HA2 -0.01 -0.02 0.43 -0.51 4.01 3.90 1ek1A1 GLY 389 HA3 -0.00 0.22 0.65 -0.51 4.01 4.37 1ek1A1 VAL 390 H -0.03 0.40 -0.57 -0.55 8.24 7.49 1ek1A1 VAL 390 HA 0.02 0.09 0.39 -0.75 4.13 3.88 1ek1A1 VAL 390 HB -0.08 0.04 0.22 -0.04 2.12 2.25 1ek1A1 VAL 390 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.03 1ek1A1 VAL 390 HG23 0.02 0.02 -0.11 -0.04 0.95 0.85 1ek1A1 ALA 391 H -0.24 0.37 0.08 -0.55 8.40 8.07 1ek1A1 ALA 391 HA -0.07 0.06 0.42 -0.75 4.34 3.99 1ek1A1 ALA 391 HB3 -0.48 0.04 0.02 -0.04 1.41 0.95 1ek1A1 GLU 392 H -0.11 0.04 -0.62 -0.55 8.60 7.36 1ek1A1 GLU 392 HA -0.08 0.04 0.30 -0.75 4.29 3.80 1ek1A1 GLU 392 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 1ek1A1 GLU 392 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1ek1A1 GLU 392 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1ek1A1 GLU 392 HG3 0.06 -0.02 -0.14 -0.04 2.34 2.20 1ek1A1 ALA 393 H -0.02 0.61 -0.04 -0.55 8.40 8.40 1ek1A1 ALA 393 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 1ek1A1 ALA 393 HB3 0.01 0.08 0.19 -0.04 1.41 1.65 1ek1A1 GLU 394 H -0.01 0.28 -0.34 -0.55 8.60 7.98 1ek1A1 GLU 394 HA 0.01 0.07 0.44 -0.75 4.29 4.06 1ek1A1 GLU 394 HB2 0.13 0.05 0.07 -0.04 2.09 2.30 1ek1A1 GLU 394 HB3 0.07 -0.03 0.12 -0.04 1.99 2.11 1ek1A1 GLU 394 HG2 0.02 0.07 -0.21 -0.04 2.34 2.17 1ek1A1 GLU 394 HG3 0.05 0.05 -0.00 -0.04 2.34 2.40 1ek1A1 LEU 395 H -0.17 0.66 0.05 -0.55 8.37 8.37 1ek1A1 LEU 395 HA -0.20 0.00 0.43 -0.75 4.35 3.82 1ek1A1 LEU 395 HB2 -0.89 0.00 0.18 -0.04 1.64 0.89 1ek1A1 LEU 395 HB3 -1.08 -0.04 0.01 -0.04 1.64 0.49 1ek1A1 LEU 395 HG -0.19 0.10 0.15 -0.04 1.64 1.66 1ek1A1 LEU 395 HD13 -0.48 -0.04 -0.07 -0.04 0.93 0.30 1ek1A1 LEU 395 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1ek1A1 GLU 396 H -0.15 0.65 0.01 -0.55 8.60 8.57 1ek1A1 GLU 396 HA 0.09 -0.04 0.28 -0.75 4.29 3.87 1ek1A1 GLU 396 HB2 0.02 0.21 0.04 -0.04 2.09 2.32 1ek1A1 GLU 396 HB3 0.06 -0.00 -0.06 -0.04 1.99 1.95 1ek1A1 GLU 396 HG2 0.17 0.03 0.03 -0.04 2.34 2.53 1ek1A1 GLU 396 HG3 0.34 -0.04 0.04 -0.04 2.34 2.64 1ek1A1 LYS 397 H -0.01 0.40 -0.18 -0.55 8.42 8.08 1ek1A1 LYS 397 HA 0.01 -0.06 0.33 -0.75 4.32 3.84 1ek1A1 LYS 397 HB2 -0.01 0.21 0.07 -0.04 1.87 2.09 1ek1A1 LYS 397 HB3 -0.00 -0.07 -0.02 -0.04 1.79 1.66 1ek1A1 LYS 397 HG2 0.00 0.08 0.17 -0.04 1.46 1.67 1ek1A1 LYS 397 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1ek1A1 LYS 397 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1ek1A1 LYS 397 HD3 0.01 -0.03 0.09 -0.04 1.68 1.71 1ek1A1 LYS 397 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1ek1A1 LYS 397 HE3 0.01 -0.05 0.03 -0.04 2.99 2.95 1ek1A1 ASN 398 H -0.02 0.34 -0.44 -0.55 8.53 7.86 1ek1A1 ASN 398 HA 0.02 0.07 0.71 -0.75 4.76 4.81 1ek1A1 ASN 398 HB2 0.01 0.13 0.12 -0.04 2.88 3.10 1ek1A1 ASN 398 HB3 -0.00 0.02 -0.01 -0.04 2.79 2.75 1ek1A1 ASN 398 HD21 0.01 0.04 0.05 -0.04 7.03 7.08 1ek1A1 ASN 398 HD22 -0.00 0.10 0.06 -0.04 7.74 7.86 1ek1A1 MET 399 H 0.06 0.29 0.13 -0.55 8.47 8.40 1ek1A1 MET 399 HA -0.06 0.10 0.38 -0.75 4.52 4.18 1ek1A1 MET 399 HB2 0.16 -0.01 0.11 -0.04 2.15 2.37 1ek1A1 MET 399 HB3 0.38 -0.03 -0.04 -0.04 2.03 2.30 1ek1A1 MET 399 HG2 0.26 -0.02 -0.03 -0.04 2.63 2.79 1ek1A1 MET 399 HG3 0.14 0.15 0.05 -0.04 2.56 2.86 1ek1A1 MET 399 HE3 0.20 0.02 -0.13 -0.04 2.10 2.14 1ek1A1 SER 400 H 0.07 0.09 -0.29 -0.55 8.46 7.79 1ek1A1 SER 400 HA 0.13 0.02 0.29 -0.75 4.49 4.18 1ek1A1 SER 400 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 1ek1A1 SER 400 HB3 0.04 0.00 0.03 -0.04 3.93 3.97 1ek1A1 ARG 401 H 0.01 0.22 -0.24 -0.55 8.46 7.90 1ek1A1 ARG 401 HA -0.00 0.05 0.39 -0.75 4.34 4.02 1ek1A1 ARG 401 HB2 -0.01 0.05 0.05 -0.04 1.90 1.94 1ek1A1 ARG 401 HB3 -0.02 0.12 0.19 -0.04 1.80 2.04 1ek1A1 ARG 401 HG2 -0.04 -0.08 -0.22 -0.04 1.67 1.29 1ek1A1 ARG 401 HG3 -0.03 0.11 -0.09 -0.04 1.67 1.63 1ek1A1 ARG 401 HD2 -0.07 -0.06 -0.21 -0.04 3.22 2.84 1ek1A1 ARG 401 HD3 -0.05 0.02 -0.08 -0.04 3.22 3.08 1ek1A1 THR 402 H -0.08 0.46 0.05 -0.55 8.28 8.16 1ek1A1 THR 402 HA -0.11 -0.03 0.28 -0.75 4.39 3.78 1ek1A1 THR 402 HB -0.44 0.03 0.18 -0.04 4.32 4.04 1ek1A1 THR 402 HG23 -0.73 -0.03 -0.15 -0.04 1.22 0.27 1ek1A1 PHE 403 H -0.16 0.60 -0.21 -0.55 8.34 8.02 1ek1A1 PHE 403 HA -0.45 -0.01 0.36 -0.75 4.62 3.77 1ek1A1 PHE 403 HB2 -0.04 0.07 0.07 -0.04 3.15 3.22 1ek1A1 PHE 403 HB3 -0.14 -0.06 -0.00 -0.04 3.06 2.82 1ek1A1 PHE 403 HD2 -0.37 0.03 -0.04 -0.04 7.28 6.86 1ek1A1 PHE 403 HE2 -0.19 0.08 -0.03 -0.04 7.38 7.20 1ek1A1 PHE 403 HZ -1.04 0.03 -0.07 -0.04 7.32 6.20 1ek1A1 LYS 404 H 0.04 0.00 -0.01 -0.55 8.42 7.90 1ek1A1 LYS 404 HA 0.03 0.02 0.40 -0.75 4.32 4.01 1ek1A1 LYS 404 HB2 0.00 0.02 -0.16 -0.04 1.87 1.70 1ek1A1 LYS 404 HB3 0.04 -0.14 0.03 -0.04 1.79 1.68 1ek1A1 LYS 404 HG2 0.04 0.00 0.27 -0.04 1.46 1.74 1ek1A1 LYS 404 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 1ek1A1 LYS 404 HD2 0.08 -0.15 0.03 -0.04 1.69 1.61 1ek1A1 LYS 404 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 1ek1A1 LYS 404 HE2 0.03 0.06 -0.40 -0.04 2.99 2.64 1ek1A1 LYS 404 HE3 0.05 -0.14 -0.12 -0.04 2.99 2.73 1ek1A1 SER 405 H -0.08 0.47 -0.41 -0.55 8.46 7.90 1ek1A1 SER 405 HA -0.12 0.08 0.39 -0.75 4.49 4.09 1ek1A1 SER 405 HB2 -0.12 0.11 0.05 -0.04 3.95 3.94 1ek1A1 SER 405 HB3 -0.18 -0.02 -0.06 -0.04 3.93 3.63 1ek1A1 PHE 406 H -0.04 0.52 0.02 -0.55 8.34 8.29 1ek1A1 PHE 406 HA -0.08 -0.10 0.36 -0.75 4.62 4.05 1ek1A1 PHE 406 HB2 -0.79 0.14 0.22 -0.04 3.15 2.67 1ek1A1 PHE 406 HB3 -0.51 -0.08 -0.05 -0.04 3.06 2.38 1ek1A1 PHE 406 HD2 0.07 0.19 0.04 -0.04 7.28 7.54 1ek1A1 PHE 406 HE2 0.19 -0.05 -0.03 -0.04 7.38 7.45 1ek1A1 PHE 406 HZ 0.33 -0.07 -0.03 -0.04 7.32 7.50 1ek1A1 PHE 407 H -0.47 0.78 -0.04 -0.55 8.34 8.06 1ek1A1 PHE 407 HA -0.47 -0.00 0.68 -0.75 4.62 4.07 1ek1A1 PHE 407 HB2 -0.27 0.01 0.11 -0.04 3.15 2.97 1ek1A1 PHE 407 HB3 -0.56 -0.07 -0.05 -0.04 3.06 2.33 1ek1A1 PHE 407 HD2 -1.48 -0.02 -0.12 -0.04 7.28 5.62 1ek1A1 PHE 407 HE2 -1.01 -0.03 -0.08 -0.04 7.38 6.22 1ek1A1 PHE 407 HZ -0.52 0.15 -0.05 -0.04 7.32 6.86 1ek1A1 ARG 408 H 0.37 0.40 0.34 -0.55 8.46 9.01 1ek1A1 ARG 408 HA 0.08 0.01 0.65 -0.75 4.34 4.33 1ek1A1 ARG 408 HB2 -0.10 -0.03 -0.10 -0.04 1.90 1.64 1ek1A1 ARG 408 HB3 0.01 -0.10 0.03 -0.04 1.80 1.70 1ek1A1 ARG 408 HG2 -0.18 -0.12 -1.23 -0.04 1.67 0.10 1ek1A1 ARG 408 HG3 -0.67 0.03 -0.18 -0.04 1.67 0.82 1ek1A1 ARG 408 HD2 -0.10 0.55 0.15 -0.04 3.22 3.78 1ek1A1 ARG 408 HD3 -0.14 -0.02 -0.25 -0.04 3.22 2.77 1ek1A1 ALA 409 H 0.16 0.06 0.06 -0.55 8.40 8.14 1ek1A1 ALA 409 HA 0.27 0.14 0.49 -0.75 4.34 4.48 1ek1A1 ALA 409 HB3 0.11 -0.01 0.12 -0.04 1.41 1.59 1ek1A1 SER 410 H 0.11 0.13 0.14 -0.55 8.46 8.29 1ek1A1 SER 410 HA 0.08 0.24 0.80 -0.75 4.49 4.86 1ek1A1 SER 410 HB2 0.02 0.06 -0.10 -0.04 3.95 3.89 1ek1A1 SER 410 HB3 0.06 -0.07 -0.48 -0.04 3.93 3.39 1ek1A1 ASP 411 H 0.10 -0.08 0.00 -0.55 8.40 7.87 1ek1A1 ASP 411 HA 0.05 0.23 0.75 -0.75 4.63 4.90 1ek1A1 ASP 411 HB2 0.04 0.03 0.24 -0.04 2.71 2.98 1ek1A1 ASP 411 HB3 0.04 0.07 0.06 -0.04 2.70 2.82 1ek1A1 GLU 412 H 0.14 0.28 -0.32 -0.55 8.60 8.15 1ek1A1 GLU 412 HA 0.08 0.19 1.02 -0.75 4.29 4.82 1ek1A1 GLU 412 HB2 0.14 -0.32 -0.09 -0.04 2.09 1.77 1ek1A1 GLU 412 HB3 0.13 0.15 -0.09 -0.04 1.99 2.15 1ek1A1 GLU 412 HG2 0.05 0.20 0.03 -0.04 2.34 2.58 1ek1A1 GLU 412 HG3 0.06 0.07 0.13 -0.04 2.34 2.55 1ek1A1 THR 413 H 0.06 0.15 0.13 -0.55 8.28 8.07 1ek1A1 THR 413 HA 0.08 0.05 0.56 -0.75 4.39 4.33 1ek1A1 THR 413 HB 0.03 0.04 0.05 -0.04 4.32 4.40 1ek1A1 THR 413 HG23 0.03 0.00 -0.02 -0.04 1.22 1.20 1ek1A1 GLY 414 H 0.06 0.07 0.17 -0.55 8.43 8.19 1ek1A1 GLY 414 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 1ek1A1 GLY 414 HA3 0.01 0.12 0.70 -0.51 4.01 4.34 1ek1A1 PHE 415 H 0.20 -0.07 -0.03 -0.55 8.34 7.89 1ek1A1 PHE 415 HA -0.00 0.30 0.27 -0.75 4.62 4.43 1ek1A1 PHE 415 HB2 -0.01 0.01 0.16 -0.04 3.15 3.27 1ek1A1 PHE 415 HB3 -0.05 -0.01 0.21 -0.04 3.06 3.16 1ek1A1 PHE 415 HD2 -0.03 -0.20 0.12 -0.04 7.28 7.13 1ek1A1 PHE 415 HE2 0.03 0.11 0.10 -0.04 7.38 7.58 1ek1A1 PHE 415 HZ -0.16 -0.18 0.19 -0.04 7.32 7.13 1ek1A1 ILE 416 H 0.73 0.02 0.17 -0.55 8.25 8.62 1ek1A1 ILE 416 HA -0.09 0.33 0.74 -0.75 4.18 4.41 1ek1A1 ILE 416 HB 0.15 0.01 0.14 -0.04 1.89 2.14 1ek1A1 ILE 416 HG12 -0.88 -0.03 0.00 -0.04 1.49 0.54 1ek1A1 ILE 416 HG13 -0.44 0.06 0.08 -0.04 1.21 0.87 1ek1A1 ILE 416 HG23 -0.21 -0.11 -0.06 -0.04 0.93 0.51 1ek1A1 ILE 416 HD13 -0.47 0.10 -0.31 -0.04 0.88 0.16 1ek1A1 ALA 417 H -0.09 0.37 0.09 -0.55 8.40 8.23 1ek1A1 ALA 417 HA -0.00 0.19 0.78 -0.75 4.34 4.56 1ek1A1 ALA 417 HB3 -0.04 -0.02 -0.00 -0.04 1.41 1.30 1ek1A1 VAL 418 H -0.18 0.31 -0.27 -0.55 8.24 7.55 1ek1A1 VAL 418 HA -0.35 0.02 0.40 -0.75 4.13 3.44 1ek1A1 VAL 418 HB -0.65 0.05 0.15 -0.04 2.12 1.62 1ek1A1 VAL 418 HG13 -0.62 0.03 0.09 -0.04 0.97 0.43 1ek1A1 VAL 418 HG23 -0.35 0.00 0.06 -0.04 0.95 0.63 1ek1A1 HIS 419 H 0.04 0.07 -0.07 -0.55 8.41 7.90 1ek1A1 HIS 419 HA 0.04 0.10 1.09 -0.75 4.63 5.11 1ek1A1 HIS 419 HB2 -0.01 -0.00 -0.10 -0.04 3.26 3.11 1ek1A1 HIS 419 HB3 0.02 0.97 0.11 -0.04 3.20 4.26 1ek1A1 HIS 419 HD2 -0.01 -0.06 -0.33 -0.04 6.97 6.52 1ek1A1 HIS 419 HE1 -0.06 0.06 0.02 -0.04 7.75 7.72 1ek1A1 LYS 420 H 0.18 0.09 -0.02 -0.55 8.42 8.11 1ek1A1 LYS 420 HA -0.01 0.16 0.62 -0.75 4.32 4.33 1ek1A1 LYS 420 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 1ek1A1 LYS 420 HB3 -0.04 0.07 0.09 -0.04 1.79 1.87 1ek1A1 LYS 420 HG2 0.04 -0.10 0.02 -0.04 1.46 1.39 1ek1A1 LYS 420 HG3 -0.03 0.03 -0.18 -0.04 1.46 1.25 1ek1A1 LYS 420 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.60 1ek1A1 LYS 420 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1ek1A1 LYS 420 HE2 -0.02 0.03 -0.12 -0.04 2.99 2.84 1ek1A1 LYS 420 HE3 -0.03 -0.02 -0.15 -0.04 2.99 2.74 1ek1A1 ALA 421 H -0.00 0.32 -0.47 -0.55 8.40 7.71 1ek1A1 ALA 421 HA -0.17 -0.03 0.05 -0.75 4.34 3.43 1ek1A1 ALA 421 HB3 -0.09 0.09 -0.09 -0.04 1.41 1.28 1ek1A1 THR 422 H -0.06 0.18 -0.49 -0.55 8.28 7.36 1ek1A1 THR 422 HA -0.14 0.12 0.70 -0.75 4.39 4.33 1ek1A1 THR 422 HB -0.03 0.05 -0.12 -0.04 4.32 4.18 1ek1A1 THR 422 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1ek1A1 GLU 423 H -0.05 0.13 0.11 -0.55 8.60 8.24 1ek1A1 GLU 423 HA -0.04 0.06 0.45 -0.75 4.29 4.00 1ek1A1 GLU 423 HB2 -0.04 -0.00 0.29 -0.04 2.09 2.29 1ek1A1 GLU 423 HB3 -0.04 -0.06 0.14 -0.04 1.99 1.99 1ek1A1 GLU 423 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 1ek1A1 GLU 423 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.33 1ek1A1 ILE 424 H -0.06 0.17 -0.07 -0.55 8.25 7.74 1ek1A1 ILE 424 HA -0.06 0.04 0.20 -0.75 4.18 3.61 1ek1A1 ILE 424 HB -0.07 0.05 -0.12 -0.04 1.89 1.70 1ek1A1 ILE 424 HG12 -0.07 -0.08 -0.65 -0.04 1.49 0.65 1ek1A1 ILE 424 HG13 -0.14 -0.05 -0.45 -0.04 1.21 0.53 1ek1A1 ILE 424 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1ek1A1 ILE 424 HD13 -0.08 0.10 -0.18 -0.04 0.88 0.68 1ek1A1 GLY 425 H -0.15 -0.06 -1.36 -0.55 8.43 6.31 1ek1A1 GLY 425 HA2 -0.21 0.04 0.29 -0.51 4.01 3.62 1ek1A1 GLY 425 HA3 -0.10 0.05 0.40 -0.51 4.01 3.85 1ek1A1 GLY 426 H -0.36 0.20 -0.18 -0.55 8.43 7.54 1ek1A1 GLY 426 HA2 -0.33 -0.02 0.37 -0.51 4.01 3.53 1ek1A1 GLY 426 HA3 -0.12 0.18 0.45 -0.51 4.01 4.01 1ek1A1 ILE 427 H 0.02 0.22 0.09 -0.55 8.25 8.03 1ek1A1 ILE 427 HA -0.06 0.01 0.37 -0.75 4.18 3.74 1ek1A1 ILE 427 HB 0.34 0.02 0.12 -0.04 1.89 2.32 1ek1A1 ILE 427 HG12 -0.10 -0.02 0.17 -0.04 1.49 1.50 1ek1A1 ILE 427 HG13 -0.02 -0.05 -0.01 -0.04 1.21 1.09 1ek1A1 ILE 427 HG23 0.24 0.03 -0.09 -0.04 0.93 1.08 1ek1A1 ILE 427 HD13 0.15 0.02 -0.01 -0.04 0.88 1.00 1ek1A1 LEU 428 H -0.04 0.05 -0.73 -0.55 8.37 7.11 1ek1A1 LEU 428 HA -0.08 0.28 1.08 -0.75 4.35 4.88 1ek1A1 LEU 428 HB2 -0.03 0.00 -0.09 -0.04 1.64 1.48 1ek1A1 LEU 428 HB3 -0.05 0.13 0.04 -0.04 1.64 1.72 1ek1A1 LEU 428 HG -0.06 -0.14 -0.42 -0.04 1.64 0.98 1ek1A1 LEU 428 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.71 1ek1A1 LEU 428 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.72 1ek1A1 VAL 429 H -0.05 0.28 -0.02 -0.55 8.24 7.89 1ek1A1 VAL 429 HA -0.03 0.16 0.24 -0.75 4.13 3.75 1ek1A1 VAL 429 HB -0.05 -0.06 -0.05 -0.04 2.12 1.92 1ek1A1 VAL 429 HG13 -0.03 0.02 0.05 -0.04 0.97 0.97 1ek1A1 VAL 429 HG23 -0.06 0.16 -0.04 -0.04 0.95 0.96 1ek1A1 ASN 430 H -0.03 0.04 -0.51 -0.55 8.53 7.48 1ek1A1 ASN 430 HA -0.02 0.18 0.77 -0.75 4.76 4.94 1ek1A1 ASN 430 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.83 1ek1A1 ASN 430 HB3 -0.02 -0.04 -0.10 -0.04 2.79 2.59 1ek1A1 ASN 430 HD21 0.01 0.04 -0.37 -0.04 7.03 6.67 1ek1A1 ASN 430 HD22 0.01 -0.03 -0.18 -0.04 7.74 7.49 1ek1A1 THR 431 H -0.03 0.34 -0.08 -0.55 8.28 7.96 1ek1A1 THR 431 HA -0.02 0.08 0.52 -0.75 4.39 4.21 1ek1A1 THR 431 HB -0.04 0.15 0.21 -0.04 4.32 4.60 1ek1A1 THR 431 HG23 -0.06 0.04 0.02 -0.04 1.22 1.18 1ek1A1 PRO 432 HA -0.01 0.08 0.33 -0.51 4.44 4.33 1ek1A1 PRO 432 HB2 -0.01 -0.02 -0.21 -0.04 2.28 2.00 1ek1A1 PRO 432 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 1ek1A1 PRO 432 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1ek1A1 PRO 432 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1ek1A1 PRO 432 HD2 -0.02 0.16 0.20 -0.04 3.68 3.99 1ek1A1 PRO 432 HD3 -0.01 0.11 0.28 -0.04 3.65 3.99 1ek1A1 GLU 433 H -0.01 0.02 0.12 -0.55 8.60 8.18 1ek1A1 GLU 433 HA -0.01 0.23 0.77 -0.75 4.29 4.53 1ek1A1 GLU 433 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.04 1ek1A1 GLU 433 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1ek1A1 GLU 433 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 1ek1A1 GLU 433 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1ek1A1 ASP 434 H -0.00 -0.07 -0.10 -0.55 8.40 7.68 1ek1A1 ASP 434 HA 0.00 0.27 0.89 -0.75 4.63 5.04 1ek1A1 ASP 434 HB2 0.00 -0.05 -0.08 -0.04 2.71 2.54 1ek1A1 ASP 434 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 1ek1A1 PRO 435 HA -0.00 -0.05 0.43 -0.51 4.44 4.31 1ek1A1 PRO 435 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.12 1ek1A1 PRO 435 HB3 -0.02 0.14 -0.14 -0.04 2.02 1.97 1ek1A1 PRO 435 HG2 -0.02 0.00 -0.05 -0.04 2.03 1.92 1ek1A1 PRO 435 HG3 -0.03 0.11 -0.13 -0.04 2.03 1.94 1ek1A1 PRO 435 HD2 -0.00 0.14 -0.25 -0.04 3.68 3.52 1ek1A1 PRO 435 HD3 -0.01 0.07 -0.81 -0.04 3.65 2.86 1ek1A1 ASN 436 H 0.01 0.09 0.15 -0.55 8.53 8.23 1ek1A1 ASN 436 HA 0.02 0.05 0.54 -0.75 4.76 4.61 1ek1A1 ASN 436 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 1ek1A1 ASN 436 HB3 0.02 -0.00 0.10 -0.04 2.79 2.86 1ek1A1 ASN 436 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1ek1A1 ASN 436 HD22 0.02 -0.06 0.13 -0.04 7.74 7.79 1ek1A1 LEU 437 H 0.02 0.09 0.10 -0.55 8.37 8.03 1ek1A1 LEU 437 HA 0.04 0.06 0.42 -0.75 4.35 4.11 1ek1A1 LEU 437 HB2 0.03 -0.04 0.11 -0.04 1.64 1.71 1ek1A1 LEU 437 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 1ek1A1 LEU 437 HG 0.05 0.01 -0.09 -0.04 1.64 1.57 1ek1A1 LEU 437 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 1ek1A1 LEU 437 HD23 0.05 -0.00 -0.35 -0.04 0.89 0.55 1ek1A1 SER 438 H 0.04 0.22 0.24 -0.55 8.46 8.40 1ek1A1 SER 438 HA 0.04 -0.02 0.45 -0.75 4.49 4.20 1ek1A1 SER 438 HB2 0.04 0.37 0.34 -0.04 3.95 4.65 1ek1A1 SER 438 HB3 0.05 -0.02 0.16 -0.04 3.93 4.07 1ek1A1 LYS 439 H 0.04 0.10 0.21 -0.55 8.42 8.21 1ek1A1 LYS 439 HA 0.03 0.15 0.42 -0.75 4.32 4.17 1ek1A1 LYS 439 HB2 0.03 0.03 0.19 -0.04 1.87 2.07 1ek1A1 LYS 439 HB3 0.03 -0.02 0.20 -0.04 1.79 1.96 1ek1A1 LYS 439 HG2 0.03 -0.01 -0.30 -0.04 1.46 1.14 1ek1A1 LYS 439 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1ek1A1 LYS 439 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 1ek1A1 LYS 439 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1ek1A1 LYS 439 HE2 0.04 -0.11 0.01 -0.04 2.99 2.89 1ek1A1 LYS 439 HE3 0.02 0.06 -0.01 -0.04 2.99 3.03 1ek1A1 ILE 440 H 0.04 -0.08 -1.17 -0.55 8.25 6.48 1ek1A1 ILE 440 HA 0.00 0.25 0.76 -0.75 4.18 4.44 1ek1A1 ILE 440 HB 0.06 -0.19 -0.13 -0.04 1.89 1.59 1ek1A1 ILE 440 HG12 0.05 -0.15 -0.05 -0.04 1.49 1.29 1ek1A1 ILE 440 HG13 -0.00 0.13 -0.08 -0.04 1.21 1.22 1ek1A1 ILE 440 HG23 0.03 0.01 -0.25 -0.04 0.93 0.68 1ek1A1 ILE 440 HD13 -0.01 0.03 0.01 -0.04 0.88 0.87 1ek1A1 THR 441 H 0.03 0.61 -0.08 -0.55 8.28 8.29 1ek1A1 THR 441 HA 0.01 0.11 0.59 -0.75 4.39 4.35 1ek1A1 THR 441 HB 0.04 -0.12 0.06 -0.04 4.32 4.27 1ek1A1 THR 441 HG23 -0.07 -0.02 -0.33 -0.04 1.22 0.77 1ek1A1 THR 442 H 0.06 0.05 0.16 -0.55 8.28 8.01 1ek1A1 THR 442 HA 0.05 0.31 0.84 -0.75 4.39 4.83 1ek1A1 THR 442 HB 0.05 0.01 0.18 -0.04 4.32 4.52 1ek1A1 THR 442 HG23 0.05 0.07 -0.10 -0.04 1.22 1.19 1ek1A1 GLU 443 H 0.05 0.25 0.17 -0.55 8.60 8.53 1ek1A1 GLU 443 HA 0.06 0.16 0.45 -0.75 4.29 4.21 1ek1A1 GLU 443 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1ek1A1 GLU 443 HB3 0.04 0.02 0.13 -0.04 1.99 2.13 1ek1A1 GLU 443 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 1ek1A1 GLU 443 HG3 0.05 -0.05 0.10 -0.04 2.34 2.40 1ek1A1 GLU 444 H 0.05 0.12 -0.09 -0.55 8.60 8.13 1ek1A1 GLU 444 HA 0.05 0.13 0.51 -0.75 4.29 4.22 1ek1A1 GLU 444 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 1ek1A1 GLU 444 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 1ek1A1 GLU 444 HG2 0.01 0.13 0.01 -0.04 2.34 2.45 1ek1A1 GLU 444 HG3 0.02 0.01 -0.00 -0.04 2.34 2.33 1ek1A1 GLU 445 H 0.09 -0.01 -0.26 -0.55 8.60 7.88 1ek1A1 GLU 445 HA 0.31 0.09 0.30 -0.75 4.29 4.23 1ek1A1 GLU 445 HB2 0.10 -0.08 0.21 -0.04 2.09 2.28 1ek1A1 GLU 445 HB3 0.13 0.11 0.05 -0.04 1.99 2.24 1ek1A1 GLU 445 HG2 0.13 0.07 0.04 -0.04 2.34 2.53 1ek1A1 GLU 445 HG3 0.07 -0.05 0.07 -0.04 2.34 2.39 1ek1A1 ILE 446 H 0.12 0.22 -0.69 -0.55 8.25 7.36 1ek1A1 ILE 446 HA 0.21 0.07 0.43 -0.75 4.18 4.14 1ek1A1 ILE 446 HB 0.10 0.15 0.14 -0.04 1.89 2.24 1ek1A1 ILE 446 HG12 0.11 0.16 -0.01 -0.04 1.49 1.72 1ek1A1 ILE 446 HG13 0.10 0.01 -0.04 -0.04 1.21 1.24 1ek1A1 ILE 446 HG23 0.16 -0.01 -0.13 -0.04 0.93 0.91 1ek1A1 ILE 446 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 1ek1A1 GLU 447 H 0.08 0.50 0.05 -0.55 8.60 8.69 1ek1A1 GLU 447 HA 0.04 -0.04 0.35 -0.75 4.29 3.89 1ek1A1 GLU 447 HB2 0.05 0.08 0.29 -0.04 2.09 2.47 1ek1A1 GLU 447 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 1ek1A1 GLU 447 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 1ek1A1 GLU 447 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 1ek1A1 PHE 448 H 0.12 0.63 -0.38 -0.55 8.34 8.16 1ek1A1 PHE 448 HA -0.21 0.02 0.40 -0.75 4.62 4.07 1ek1A1 PHE 448 HB2 -0.39 0.03 0.04 -0.04 3.15 2.78 1ek1A1 PHE 448 HB3 -0.37 0.08 0.09 -0.04 3.06 2.82 1ek1A1 PHE 448 HD2 -0.59 0.01 -0.03 -0.04 7.28 6.63 1ek1A1 PHE 448 HE2 -0.61 -0.06 -0.02 -0.04 7.38 6.65 1ek1A1 PHE 448 HZ -0.09 0.01 -0.01 -0.04 7.32 7.19 1ek1A1 TYR 449 H -0.03 0.36 -0.05 -0.55 8.29 8.02 1ek1A1 TYR 449 HA -0.39 -0.07 0.30 -0.75 4.56 3.65 1ek1A1 TYR 449 HB2 -0.40 0.19 0.22 -0.04 3.06 3.03 1ek1A1 TYR 449 HB3 -1.29 -0.00 -0.01 -0.04 2.98 1.63 1ek1A1 TYR 449 HD2 -0.03 0.23 0.06 -0.04 7.15 7.36 1ek1A1 TYR 449 HE2 -0.19 -0.13 -0.00 -0.04 6.85 6.48 1ek1A1 ILE 450 H -0.12 0.51 -0.33 -0.55 8.25 7.76 1ek1A1 ILE 450 HA 0.13 0.01 0.35 -0.75 4.18 3.91 1ek1A1 ILE 450 HB 0.01 0.10 0.18 -0.04 1.89 2.14 1ek1A1 ILE 450 HG12 0.16 -0.03 -0.14 -0.04 1.49 1.44 1ek1A1 ILE 450 HG13 0.03 0.28 -0.18 -0.04 1.21 1.30 1ek1A1 ILE 450 HG23 0.11 -0.03 -0.10 -0.04 0.93 0.87 1ek1A1 ILE 450 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.80 1ek1A1 GLN 451 H -0.09 0.67 0.13 -0.55 8.47 8.63 1ek1A1 GLN 451 HA -0.06 -0.03 0.43 -0.75 4.36 3.95 1ek1A1 GLN 451 HB2 -0.06 -0.04 0.15 -0.04 2.15 2.16 1ek1A1 GLN 451 HB3 -0.18 0.14 0.25 -0.04 2.02 2.20 1ek1A1 GLN 451 HG2 -0.13 -0.02 -0.28 -0.04 2.40 1.93 1ek1A1 GLN 451 HG3 -0.06 -0.03 0.00 -0.04 2.39 2.26 1ek1A1 GLN 451 HE21 0.11 -0.01 -0.02 -0.04 6.97 7.00 1ek1A1 GLN 451 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1ek1A1 GLN 452 H -0.46 0.86 -0.14 -0.55 8.47 8.19 1ek1A1 GLN 452 HA -0.34 0.01 0.44 -0.75 4.36 3.72 1ek1A1 GLN 452 HB2 -0.88 0.20 0.00 -0.04 2.15 1.43 1ek1A1 GLN 452 HB3 -0.58 -0.05 0.02 -0.04 2.02 1.36 1ek1A1 GLN 452 HG2 -0.78 0.03 0.00 -0.04 2.40 1.61 1ek1A1 GLN 452 HG3 -1.87 -0.07 -0.05 -0.04 2.39 0.36 1ek1A1 GLN 452 HE21 0.04 -0.10 0.07 -0.04 6.97 6.94 1ek1A1 GLN 452 HE22 -0.42 -0.07 0.03 -0.04 7.69 7.20 1ek1A1 PHE 453 H -0.05 0.51 -0.44 -0.55 8.34 7.80 1ek1A1 PHE 453 HA -0.16 0.08 0.83 -0.75 4.62 4.62 1ek1A1 PHE 453 HB2 -0.05 0.25 0.24 -0.04 3.15 3.54 1ek1A1 PHE 453 HB3 -0.06 -0.12 -0.02 -0.04 3.06 2.83 1ek1A1 PHE 453 HD2 -0.39 0.12 0.01 -0.04 7.28 6.99 1ek1A1 PHE 453 HE2 -0.34 0.03 -0.05 -0.04 7.38 6.98 1ek1A1 PHE 453 HZ -0.11 -0.11 -0.12 -0.04 7.32 6.95 1ek1A1 LYS 454 H 0.01 0.43 0.06 -0.55 8.42 8.36 1ek1A1 LYS 454 HA 0.07 -0.01 0.48 -0.75 4.32 4.10 1ek1A1 LYS 454 HB2 -0.01 0.09 0.12 -0.04 1.87 2.03 1ek1A1 LYS 454 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 1ek1A1 LYS 454 HG2 0.07 0.19 -0.01 -0.04 1.46 1.67 1ek1A1 LYS 454 HG3 0.01 -0.08 -0.10 -0.04 1.46 1.25 1ek1A1 LYS 454 HD2 0.06 -0.07 -0.07 -0.04 1.69 1.56 1ek1A1 LYS 454 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1ek1A1 LYS 454 HE2 0.05 0.02 0.04 -0.04 2.99 3.06 1ek1A1 LYS 454 HE3 0.10 0.01 -0.02 -0.04 2.99 3.04 1ek1A1 LYS 455 H -0.07 0.26 -0.31 -0.55 8.42 7.75 1ek1A1 LYS 455 HA -0.02 0.01 0.39 -0.75 4.32 3.94 1ek1A1 LYS 455 HB2 -0.07 0.19 0.03 -0.04 1.87 1.97 1ek1A1 LYS 455 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.70 1ek1A1 LYS 455 HG2 -0.07 -0.07 0.06 -0.04 1.46 1.34 1ek1A1 LYS 455 HG3 -0.13 0.14 0.07 -0.04 1.46 1.50 1ek1A1 LYS 455 HD2 -0.08 0.10 -0.06 -0.04 1.69 1.62 1ek1A1 LYS 455 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.50 1ek1A1 LYS 455 HE2 -0.08 -0.06 -0.05 -0.04 2.99 2.76 1ek1A1 LYS 455 HE3 -0.14 0.12 -0.13 -0.04 2.99 2.80 1ek1A1 THR 456 H -0.11 0.10 -0.13 -0.55 8.28 7.59 1ek1A1 THR 456 HA -0.02 0.14 0.73 -0.75 4.39 4.49 1ek1A1 THR 456 HB -0.11 0.04 0.06 -0.04 4.32 4.27 1ek1A1 THR 456 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.09 1ek1A1 GLY 457 H 0.04 0.61 0.02 -0.55 8.43 8.55 1ek1A1 GLY 457 HA2 0.11 0.00 0.36 -0.51 4.01 3.97 1ek1A1 GLY 457 HA3 0.07 -0.00 0.60 -0.51 4.01 4.16 1ek1A1 PHE 458 H 0.20 0.01 0.18 -0.55 8.34 8.18 1ek1A1 PHE 458 HA 0.06 0.35 0.97 -0.75 4.62 5.25 1ek1A1 PHE 458 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.12 1ek1A1 PHE 458 HB3 -0.08 -0.07 -0.02 -0.04 3.06 2.85 1ek1A1 PHE 458 HD2 -0.13 -0.06 -0.05 -0.04 7.28 7.00 1ek1A1 PHE 458 HE2 -0.67 -0.01 -0.08 -0.04 7.38 6.58 1ek1A1 PHE 458 HZ -1.14 0.03 -0.05 -0.04 7.32 6.12 1ek1A1 ARG 459 H 0.09 0.08 0.10 -0.55 8.46 8.18 1ek1A1 ARG 459 HA 0.01 -0.09 0.40 -0.75 4.34 3.91 1ek1A1 ARG 459 HB2 0.03 0.03 0.22 -0.04 1.90 2.14 1ek1A1 ARG 459 HB3 -0.00 0.12 0.20 -0.04 1.80 2.07 1ek1A1 ARG 459 HG2 -0.00 -0.15 0.11 -0.04 1.67 1.59 1ek1A1 ARG 459 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 1ek1A1 ARG 459 HD2 -0.04 0.16 -0.00 -0.04 3.22 3.30 1ek1A1 ARG 459 HD3 -0.05 -0.09 -0.03 -0.04 3.22 3.01 1ek1A1 GLY 460 H -0.01 0.26 -0.05 -0.55 8.43 8.08 1ek1A1 GLY 460 HA2 -0.46 0.01 0.26 -0.51 4.01 3.31 1ek1A1 GLY 460 HA3 0.03 0.20 0.23 -0.51 4.01 3.96 1ek1A1 PRO 461 HA -0.32 0.11 0.41 -0.51 4.44 4.13 1ek1A1 PRO 461 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.17 1ek1A1 PRO 461 HB3 -1.18 -0.04 0.02 -0.04 2.02 0.77 1ek1A1 PRO 461 HG2 -0.08 0.04 0.08 -0.04 2.03 2.02 1ek1A1 PRO 461 HG3 -0.67 0.14 -0.04 -0.04 2.03 1.42 1ek1A1 PRO 461 HD2 -0.00 0.18 -0.46 -0.04 3.68 3.35 1ek1A1 PRO 461 HD3 -0.10 0.21 -0.12 -0.04 3.65 3.60 1ek1A1 LEU 462 H 0.15 0.63 -0.15 -0.55 8.37 8.45 1ek1A1 LEU 462 HA 0.32 -0.06 0.42 -0.75 4.35 4.27 1ek1A1 LEU 462 HB2 0.04 0.36 0.18 -0.04 1.64 2.18 1ek1A1 LEU 462 HB3 -0.04 -0.11 -0.05 -0.04 1.64 1.40 1ek1A1 LEU 462 HG 0.13 -0.05 -0.01 -0.04 1.64 1.68 1ek1A1 LEU 462 HD13 0.07 0.07 -0.09 -0.04 0.93 0.93 1ek1A1 LEU 462 HD23 -0.70 -0.04 -0.06 -0.04 0.89 0.04 1ek1A1 ASN 463 H -0.11 0.54 -0.14 -0.55 8.53 8.27 1ek1A1 ASN 463 HA -0.10 -0.09 0.32 -0.75 4.76 4.13 1ek1A1 ASN 463 HB2 -0.80 0.20 0.07 -0.04 2.88 2.30 1ek1A1 ASN 463 HB3 -0.98 -0.03 -0.07 -0.04 2.79 1.67 1ek1A1 ASN 463 HD21 -0.10 -0.01 -0.10 -0.04 7.03 6.78 1ek1A1 ASN 463 HD22 -0.16 0.14 -0.29 -0.04 7.74 7.39 1ek1A1 TRP 464 H 0.19 0.31 -0.86 -0.55 7.97 7.06 1ek1A1 TRP 464 HA -0.38 0.13 0.38 -0.75 4.62 3.99 1ek1A1 TRP 464 HB2 -0.79 0.09 0.10 -0.04 3.23 2.59 1ek1A1 TRP 464 HB3 -1.76 -0.11 -0.02 -0.04 3.23 1.30 1ek1A1 TRP 464 HD1 -0.05 0.21 -0.02 -0.04 7.22 7.32 1ek1A1 TRP 464 HE1 0.55 0.25 -0.11 -0.04 10.20 10.85 1ek1A1 TRP 464 HE3 -0.39 -0.05 -0.03 -0.04 7.59 7.08 1ek1A1 TRP 464 HZ2 0.15 0.01 -0.12 -0.04 7.44 7.44 1ek1A1 TRP 464 HZ3 0.13 0.00 -0.12 -0.04 7.13 7.10 1ek1A1 TRP 464 HH2 0.05 -0.06 -0.05 -0.04 7.19 7.09 1ek1A1 TYR 465 H -0.03 0.52 -0.03 -0.55 8.29 8.21 1ek1A1 TYR 465 HA 0.55 0.04 0.50 -0.75 4.56 4.89 1ek1A1 TYR 465 HB2 0.11 0.10 0.17 -0.04 3.06 3.41 1ek1A1 TYR 465 HB3 0.23 0.01 0.04 -0.04 2.98 3.22 1ek1A1 TYR 465 HD2 0.18 0.12 0.13 -0.04 7.15 7.54 1ek1A1 TYR 465 HE2 -0.45 -0.02 -0.01 -0.04 6.85 6.33 1ek1A1 ARG 466 H 0.17 0.26 -0.10 -0.55 8.46 8.23 1ek1A1 ARG 466 HA 0.11 -0.02 0.25 -0.75 4.34 3.92 1ek1A1 ARG 466 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 1ek1A1 ARG 466 HB3 0.04 0.01 0.17 -0.04 1.80 1.97 1ek1A1 ARG 466 HG2 0.14 -0.10 0.01 -0.04 1.67 1.69 1ek1A1 ARG 466 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 1ek1A1 ARG 466 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 1ek1A1 ARG 466 HD3 0.03 0.16 -0.02 -0.04 3.22 3.35 1ek1A1 ASN 467 H 0.07 0.67 -0.44 -0.55 8.53 8.29 1ek1A1 ASN 467 HA 0.04 0.12 0.88 -0.75 4.76 5.05 1ek1A1 ASN 467 HB2 -0.05 0.25 -0.09 -0.04 2.88 2.95 1ek1A1 ASN 467 HB3 -0.00 -0.26 0.18 -0.04 2.79 2.67 1ek1A1 ASN 467 HD21 -0.03 0.15 -0.27 -0.04 7.03 6.84 1ek1A1 ASN 467 HD22 -0.09 0.36 -0.31 -0.04 7.74 7.66 1ek1A1 THR 468 H 0.12 0.20 -0.09 -0.55 8.28 7.96 1ek1A1 THR 468 HA 0.22 0.14 0.40 -0.75 4.39 4.40 1ek1A1 THR 468 HB 0.08 -0.10 0.01 -0.04 4.32 4.27 1ek1A1 THR 468 HG23 0.14 0.02 -0.03 -0.04 1.22 1.31 1ek1A1 GLU 469 H 0.08 0.13 -0.08 -0.55 8.60 8.18 1ek1A1 GLU 469 HA 0.05 0.09 0.44 -0.75 4.29 4.11 1ek1A1 GLU 469 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1ek1A1 GLU 469 HB3 0.07 -0.03 0.10 -0.04 1.99 2.09 1ek1A1 GLU 469 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 1ek1A1 GLU 469 HG3 0.15 0.02 -0.15 -0.04 2.34 2.32 1ek1A1 ARG 470 H 0.13 0.10 -0.08 -0.55 8.46 8.05 1ek1A1 ARG 470 HA 0.21 0.08 0.39 -0.75 4.34 4.26 1ek1A1 ARG 470 HB2 0.06 0.00 -0.02 -0.04 1.90 1.90 1ek1A1 ARG 470 HB3 0.08 0.04 0.09 -0.04 1.80 1.97 1ek1A1 ARG 470 HG2 0.07 -0.04 0.07 -0.04 1.67 1.73 1ek1A1 ARG 470 HG3 0.08 0.18 0.06 -0.04 1.67 1.95 1ek1A1 ARG 470 HD2 0.00 0.06 0.05 -0.04 3.22 3.30 1ek1A1 ARG 470 HD3 -0.03 -0.04 0.07 -0.04 3.22 3.19 1ek1A1 ASN 471 H 0.18 0.60 -0.06 -0.55 8.53 8.71 1ek1A1 ASN 471 HA 0.31 -0.13 0.41 -0.75 4.76 4.60 1ek1A1 ASN 471 HB2 0.29 0.15 0.12 -0.04 2.88 3.40 1ek1A1 ASN 471 HB3 0.32 0.01 0.03 -0.04 2.79 3.11 1ek1A1 ASN 471 HD21 0.08 0.10 -0.03 -0.04 7.03 7.13 1ek1A1 ASN 471 HD22 0.34 0.02 -0.04 -0.04 7.74 8.02 1ek1A1 TRP 472 H 0.43 0.36 -0.30 -0.55 7.97 7.91 1ek1A1 TRP 472 HA 0.09 0.02 0.39 -0.75 4.62 4.36 1ek1A1 TRP 472 HB2 0.08 -0.01 0.18 -0.04 3.23 3.44 1ek1A1 TRP 472 HB3 0.08 0.24 0.32 -0.04 3.23 3.83 1ek1A1 TRP 472 HD1 0.03 -0.03 0.03 -0.04 7.22 7.20 1ek1A1 TRP 472 HE1 0.02 0.31 -0.14 -0.04 10.20 10.36 1ek1A1 TRP 472 HE3 0.06 0.06 0.04 -0.04 7.59 7.71 1ek1A1 TRP 472 HZ2 0.02 0.08 -0.13 -0.04 7.44 7.37 1ek1A1 TRP 472 HZ3 0.04 -0.04 -0.00 -0.04 7.13 7.09 1ek1A1 TRP 472 HH2 0.03 0.01 -0.00 -0.04 7.19 7.19 1ek1A1 LYS 473 H 0.58 0.55 0.07 -0.55 8.42 9.06 1ek1A1 LYS 473 HA -0.16 -0.02 0.32 -0.75 4.32 3.71 1ek1A1 LYS 473 HB2 0.36 -0.06 0.19 -0.04 1.87 2.31 1ek1A1 LYS 473 HB3 0.21 0.01 0.04 -0.04 1.79 2.01 1ek1A1 LYS 473 HG2 0.16 -0.04 -0.01 -0.04 1.46 1.53 1ek1A1 LYS 473 HG3 0.15 0.04 0.07 -0.04 1.46 1.68 1ek1A1 LYS 473 HD2 0.28 -0.01 -0.00 -0.04 1.69 1.92 1ek1A1 LYS 473 HD3 0.61 0.02 -0.01 -0.04 1.68 2.26 1ek1A1 LYS 473 HE2 0.16 -0.00 -0.03 -0.04 2.99 3.08 1ek1A1 LYS 473 HE3 0.17 -0.03 -0.05 -0.04 2.99 3.03 1ek1A1 TRP 474 H 0.31 0.61 -0.23 -0.55 7.97 8.12 1ek1A1 TRP 474 HA -0.04 0.05 0.54 -0.75 4.62 4.41 1ek1A1 TRP 474 HB2 -0.04 -0.09 0.05 -0.04 3.23 3.11 1ek1A1 TRP 474 HB3 -0.03 0.07 0.19 -0.04 3.23 3.42 1ek1A1 TRP 474 HD1 -0.13 0.01 0.00 -0.04 7.22 7.06 1ek1A1 TRP 474 HE1 -0.50 0.04 -0.03 -0.04 10.20 9.67 1ek1A1 TRP 474 HE3 -0.05 0.02 -0.01 -0.04 7.59 7.50 1ek1A1 TRP 474 HZ2 -0.94 0.06 -0.04 -0.04 7.44 6.48 1ek1A1 TRP 474 HZ3 -0.02 -0.00 -0.23 -0.04 7.13 6.83 1ek1A1 TRP 474 HH2 -0.20 0.06 -0.15 -0.04 7.19 6.85 1ek1A1 SER 475 H 0.12 0.65 0.17 -0.55 8.46 8.86 1ek1A1 SER 475 HA -0.28 -0.02 0.35 -0.75 4.49 3.79 1ek1A1 SER 475 HB2 -0.09 0.06 0.03 -0.04 3.95 3.91 1ek1A1 SER 475 HB3 -0.08 -0.03 0.10 -0.04 3.93 3.87 1ek1A1 CYS 476 H -0.25 0.38 -0.80 -0.55 8.50 7.28 1ek1A1 CYS 476 HA -0.29 0.04 0.37 -0.75 4.58 3.96 1ek1A1 CYS 476 HB2 -0.50 0.23 0.03 -0.04 2.97 2.68 1ek1A1 CYS 476 HB3 -0.37 -0.08 0.22 -0.04 2.97 2.70 1ek1A1 LYS 477 H -0.19 0.31 -0.58 -0.55 8.42 7.41 1ek1A1 LYS 477 HA -0.10 0.13 0.89 -0.75 4.32 4.49 1ek1A1 LYS 477 HB2 -0.05 0.08 0.01 -0.04 1.87 1.87 1ek1A1 LYS 477 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 1ek1A1 LYS 477 HG2 -0.02 -0.09 0.03 -0.04 1.46 1.33 1ek1A1 LYS 477 HG3 -0.08 0.19 -0.59 -0.04 1.46 0.93 1ek1A1 LYS 477 HD2 0.01 0.08 0.08 -0.04 1.69 1.81 1ek1A1 LYS 477 HD3 -0.06 0.05 0.04 -0.04 1.68 1.66 1ek1A1 LYS 477 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 1ek1A1 LYS 477 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 1ek1A1 GLY 478 H -0.26 0.32 0.21 -0.55 8.43 8.16 1ek1A1 GLY 478 HA2 -0.34 0.10 0.63 -0.51 4.01 3.89 1ek1A1 GLY 478 HA3 -0.44 0.07 0.37 -0.51 4.01 3.50 1ek1A1 LEU 479 H -0.12 -0.04 -1.10 -0.55 8.37 6.55 1ek1A1 LEU 479 HA 0.07 0.15 0.51 -0.75 4.35 4.33 1ek1A1 LEU 479 HB2 -0.05 0.00 -0.12 -0.04 1.64 1.43 1ek1A1 LEU 479 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 1ek1A1 LEU 479 HG -0.16 -0.00 -0.01 -0.04 1.64 1.43 1ek1A1 LEU 479 HD13 -0.15 0.03 -0.02 -0.04 0.93 0.74 1ek1A1 LEU 479 HD23 -0.02 0.05 0.02 -0.04 0.89 0.91 1ek1A1 GLY 480 H -0.02 0.19 -0.09 -0.55 8.43 7.96 1ek1A1 GLY 480 HA2 0.06 0.11 0.57 -0.51 4.01 4.24 1ek1A1 GLY 480 HA3 0.01 -0.05 0.29 -0.51 4.01 3.76 1ek1A1 ARG 481 H -0.01 -0.06 -0.37 -0.55 8.46 7.47 1ek1A1 ARG 481 HA 0.02 0.11 0.64 -0.75 4.34 4.35 1ek1A1 ARG 481 HB2 -0.12 0.07 -0.07 -0.04 1.90 1.74 1ek1A1 ARG 481 HB3 -0.08 0.01 0.15 -0.04 1.80 1.83 1ek1A1 ARG 481 HG2 -0.10 -0.09 0.03 -0.04 1.67 1.46 1ek1A1 ARG 481 HG3 -0.22 -0.12 0.16 -0.04 1.67 1.45 1ek1A1 ARG 481 HD2 -0.30 0.18 0.07 -0.04 3.22 3.13 1ek1A1 ARG 481 HD3 -0.15 -0.03 0.05 -0.04 3.22 3.05 1ek1A1 LYS 482 H 0.01 0.19 0.22 -0.55 8.42 8.29 1ek1A1 LYS 482 HA 0.23 0.18 0.81 -0.75 4.32 4.78 1ek1A1 LYS 482 HB2 0.04 -0.08 -0.06 -0.04 1.87 1.73 1ek1A1 LYS 482 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.66 1ek1A1 LYS 482 HG2 0.01 0.26 0.12 -0.04 1.46 1.80 1ek1A1 LYS 482 HG3 0.13 0.02 0.20 -0.04 1.46 1.77 1ek1A1 LYS 482 HD2 -0.03 -0.12 -0.02 -0.04 1.69 1.48 1ek1A1 LYS 482 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1ek1A1 LYS 482 HE2 -0.10 0.09 0.03 -0.04 2.99 2.96 1ek1A1 LYS 482 HE3 -0.06 -0.09 -0.02 -0.04 2.99 2.78 1ek1A1 ILE 483 H 0.02 0.43 0.20 -0.55 8.25 8.35 1ek1A1 ILE 483 HA -0.04 0.08 0.66 -0.75 4.18 4.13 1ek1A1 ILE 483 HB -0.08 -0.00 0.07 -0.04 1.89 1.84 1ek1A1 ILE 483 HG12 -0.21 0.04 -0.19 -0.04 1.49 1.09 1ek1A1 ILE 483 HG13 -0.26 -0.02 -0.11 -0.04 1.21 0.77 1ek1A1 ILE 483 HG23 0.08 0.01 -0.25 -0.04 0.93 0.73 1ek1A1 ILE 483 HD13 -0.74 -0.02 -0.10 -0.04 0.88 -0.02 1ek1A1 LEU 484 H 0.04 0.05 0.21 -0.55 8.37 8.13 1ek1A1 LEU 484 HA 0.11 0.26 0.96 -0.75 4.35 4.93 1ek1A1 LEU 484 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 1ek1A1 LEU 484 HB3 0.16 -0.03 0.00 -0.04 1.64 1.73 1ek1A1 LEU 484 HG 0.02 -0.10 -0.87 -0.04 1.64 0.65 1ek1A1 LEU 484 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1ek1A1 LEU 484 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 1ek1A1 VAL 485 H 0.10 -0.05 0.13 -0.55 8.24 7.86 1ek1A1 VAL 485 HA 0.12 0.08 0.43 -0.75 4.13 4.01 1ek1A1 VAL 485 HB 0.11 0.23 0.04 -0.04 2.12 2.46 1ek1A1 VAL 485 HG13 0.08 -0.05 0.15 -0.04 0.97 1.11 1ek1A1 VAL 485 HG23 0.16 -0.01 -0.30 -0.04 0.95 0.76 1ek1A1 PRO 486 HA 0.29 0.01 0.42 -0.51 4.44 4.65 1ek1A1 PRO 486 HB2 0.20 -0.05 0.15 -0.04 2.28 2.54 1ek1A1 PRO 486 HB3 0.26 -0.03 0.10 -0.04 2.02 2.31 1ek1A1 PRO 486 HG2 0.05 0.09 0.15 -0.04 2.03 2.28 1ek1A1 PRO 486 HG3 0.11 -0.01 0.15 -0.04 2.03 2.24 1ek1A1 PRO 486 HD2 0.11 0.42 0.35 -0.04 3.68 4.51 1ek1A1 PRO 486 HD3 0.12 0.06 0.28 -0.04 3.65 4.06 1ek1A1 ALA 487 H 0.34 0.16 0.19 -0.55 8.40 8.55 1ek1A1 ALA 487 HA 0.30 0.38 1.08 -0.75 4.34 5.34 1ek1A1 ALA 487 HB3 0.42 0.00 -0.07 -0.04 1.41 1.71 1ek1A1 LEU 488 H -0.04 0.38 0.30 -0.55 8.37 8.46 1ek1A1 LEU 488 HA -0.16 0.23 0.91 -0.75 4.35 4.57 1ek1A1 LEU 488 HB2 -1.92 0.07 -0.22 -0.04 1.64 -0.48 1ek1A1 LEU 488 HB3 -0.90 -0.13 0.05 -0.04 1.64 0.62 1ek1A1 LEU 488 HG -1.23 0.03 -0.16 -0.04 1.64 0.24 1ek1A1 LEU 488 HD13 -0.43 -0.03 -0.25 -0.04 0.93 0.18 1ek1A1 LEU 488 HD23 -0.18 0.01 -0.36 -0.04 0.89 0.32 1ek1A1 MET 489 H 0.03 0.66 0.23 -0.55 8.47 8.84 1ek1A1 MET 489 HA 0.29 0.14 0.94 -0.75 4.52 5.13 1ek1A1 MET 489 HB2 0.13 0.06 0.04 -0.04 2.15 2.33 1ek1A1 MET 489 HB3 0.11 -0.06 0.01 -0.04 2.03 2.05 1ek1A1 MET 489 HG2 0.56 0.05 -0.02 -0.04 2.63 3.18 1ek1A1 MET 489 HG3 0.02 -0.06 -0.02 -0.04 2.56 2.45 1ek1A1 MET 489 HE3 0.16 -0.06 -0.41 -0.04 2.10 1.76 1ek1A1 VAL 490 H 0.09 0.56 0.16 -0.55 8.24 8.49 1ek1A1 VAL 490 HA 0.04 0.22 1.09 -0.75 4.13 4.74 1ek1A1 VAL 490 HB 0.03 0.13 0.17 -0.04 2.12 2.41 1ek1A1 VAL 490 HG13 0.03 -0.06 -0.31 -0.04 0.97 0.59 1ek1A1 VAL 490 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.69 1ek1A1 THR 491 H 0.11 0.89 0.38 -0.55 8.28 9.10 1ek1A1 THR 491 HA 0.09 0.12 0.89 -0.75 4.39 4.75 1ek1A1 THR 491 HB 0.18 -0.04 -0.03 -0.04 4.32 4.38 1ek1A1 THR 491 HG23 0.09 0.04 -0.16 -0.04 1.22 1.15 1ek1A1 ALA 492 H 0.06 0.28 0.17 -0.55 8.40 8.36 1ek1A1 ALA 492 HA -0.08 0.18 0.95 -0.75 4.34 4.64 1ek1A1 ALA 492 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1ek1A1 GLU 493 H -0.15 0.62 0.22 -0.55 8.60 8.74 1ek1A1 GLU 493 HA 0.26 0.04 0.30 -0.75 4.29 4.14 1ek1A1 GLU 493 HB2 0.26 0.04 0.08 -0.04 2.09 2.43 1ek1A1 GLU 493 HB3 0.00 -0.17 0.29 -0.04 1.99 2.08 1ek1A1 GLU 493 HG2 0.04 0.02 -0.20 -0.04 2.34 2.16 1ek1A1 GLU 493 HG3 0.08 0.06 -0.08 -0.04 2.34 2.36 1ek1A1 LYS 494 H 0.00 0.04 -0.13 -0.55 8.42 7.78 1ek1A1 LYS 494 HA -0.01 0.21 0.91 -0.75 4.32 4.68 1ek1A1 LYS 494 HB2 -0.01 0.16 0.16 -0.04 1.87 2.14 1ek1A1 LYS 494 HB3 -0.02 -0.00 0.12 -0.04 1.79 1.85 1ek1A1 LYS 494 HG2 0.02 -0.24 -0.18 -0.04 1.46 1.02 1ek1A1 LYS 494 HG3 0.01 -0.08 -0.09 -0.04 1.46 1.26 1ek1A1 LYS 494 HD2 0.01 0.07 -0.03 -0.04 1.69 1.69 1ek1A1 LYS 494 HD3 0.02 -0.10 0.00 -0.04 1.68 1.56 1ek1A1 LYS 494 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 1ek1A1 LYS 494 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1ek1A1 ASP 495 H -0.01 0.40 -0.27 -0.55 8.40 7.97 1ek1A1 ASP 495 HA -0.10 -0.06 0.38 -0.75 4.63 4.09 1ek1A1 ASP 495 HB2 -0.01 -0.01 -0.04 -0.04 2.71 2.61 1ek1A1 ASP 495 HB3 -0.03 0.06 -0.15 -0.04 2.70 2.55 1ek1A1 ILE 496 H -0.25 0.00 0.18 -0.55 8.25 7.63 1ek1A1 ILE 496 HA -0.14 0.07 0.32 -0.75 4.18 3.68 1ek1A1 ILE 496 HB -0.39 -0.07 0.13 -0.04 1.89 1.52 1ek1A1 ILE 496 HG12 -0.49 -0.01 0.12 -0.04 1.49 1.06 1ek1A1 ILE 496 HG13 -0.25 0.12 0.10 -0.04 1.21 1.14 1ek1A1 ILE 496 HG23 -0.22 -0.02 0.01 -0.04 0.93 0.66 1ek1A1 ILE 496 HD13 -0.51 0.02 0.24 -0.04 0.88 0.60 1ek1A1 VAL 497 H -0.25 0.15 0.01 -0.55 8.24 7.60 1ek1A1 VAL 497 HA -0.00 0.12 0.81 -0.75 4.13 4.30 1ek1A1 VAL 497 HB -0.04 0.00 0.01 -0.04 2.12 2.04 1ek1A1 VAL 497 HG13 -0.39 -0.01 0.02 -0.04 0.97 0.55 1ek1A1 VAL 497 HG23 -0.10 -0.00 -0.17 -0.04 0.95 0.63 1ek1A1 LEU 498 H 0.08 0.11 0.08 -0.55 8.37 8.09 1ek1A1 LEU 498 HA 0.02 0.05 0.28 -0.75 4.35 3.95 1ek1A1 LEU 498 HB2 -0.11 0.32 0.22 -0.04 1.64 2.03 1ek1A1 LEU 498 HB3 -0.02 0.02 0.12 -0.04 1.64 1.72 1ek1A1 LEU 498 HG -0.15 -0.09 -0.22 -0.04 1.64 1.14 1ek1A1 LEU 498 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.63 1ek1A1 LEU 498 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1ek1A1 ARG 499 H 0.01 -0.08 -0.16 -0.55 8.46 7.67 1ek1A1 ARG 499 HA -0.00 0.24 0.39 -0.75 4.34 4.22 1ek1A1 ARG 499 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.86 1ek1A1 ARG 499 HB3 -0.00 -0.21 -0.01 -0.04 1.80 1.54 1ek1A1 ARG 499 HG2 -0.01 -0.10 0.07 -0.04 1.67 1.59 1ek1A1 ARG 499 HG3 -0.02 0.19 0.06 -0.04 1.67 1.86 1ek1A1 ARG 499 HD2 -0.05 0.20 0.05 -0.04 3.22 3.38 1ek1A1 ARG 499 HD3 -0.02 -0.13 0.04 -0.04 3.22 3.07 1ek1A1 PRO 500 HA 0.05 0.13 0.38 -0.51 4.44 4.49 1ek1A1 PRO 500 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.23 1ek1A1 PRO 500 HB3 0.06 0.03 -0.03 -0.04 2.02 2.04 1ek1A1 PRO 500 HG2 0.12 0.04 -0.04 -0.04 2.03 2.11 1ek1A1 PRO 500 HG3 0.13 -0.03 -0.20 -0.04 2.03 1.88 1ek1A1 PRO 500 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 1ek1A1 PRO 500 HD3 0.03 0.27 0.23 -0.04 3.65 4.14 1ek1A1 GLU 501 H 0.00 0.15 -0.18 -0.55 8.60 8.02 1ek1A1 GLU 501 HA -0.01 0.06 0.34 -0.75 4.29 3.92 1ek1A1 GLU 501 HB2 -0.02 0.04 -0.09 -0.04 2.09 1.98 1ek1A1 GLU 501 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 1ek1A1 GLU 501 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1ek1A1 GLU 501 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.24 1ek1A1 MET 502 H 0.00 0.29 -0.47 -0.55 8.47 7.75 1ek1A1 MET 502 HA -0.01 0.04 0.34 -0.75 4.52 4.13 1ek1A1 MET 502 HB2 0.01 0.08 -0.05 -0.04 2.15 2.15 1ek1A1 MET 502 HB3 0.00 -0.03 0.10 -0.04 2.03 2.06 1ek1A1 MET 502 HG2 0.00 -0.16 -0.02 -0.04 2.63 2.41 1ek1A1 MET 502 HG3 0.02 0.78 -0.03 -0.04 2.56 3.30 1ek1A1 MET 502 HE3 0.10 0.03 0.02 -0.04 2.10 2.21 1ek1A1 SER 503 H 0.00 0.53 -0.50 -0.55 8.46 7.94 1ek1A1 SER 503 HA -0.02 0.18 0.96 -0.75 4.49 4.86 1ek1A1 SER 503 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1ek1A1 SER 503 HB3 0.02 0.04 -0.08 -0.04 3.93 3.87 1ek1A1 LYS 504 H -0.01 0.43 -0.01 -0.55 8.42 8.28 1ek1A1 LYS 504 HA -0.01 0.08 0.37 -0.75 4.32 4.01 1ek1A1 LYS 504 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1ek1A1 LYS 504 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 1ek1A1 LYS 504 HG2 -0.01 0.18 0.20 -0.04 1.46 1.78 1ek1A1 LYS 504 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.29 1ek1A1 LYS 504 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 1ek1A1 LYS 504 HD3 -0.02 0.04 0.07 -0.04 1.68 1.72 1ek1A1 LYS 504 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1ek1A1 LYS 504 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1ek1A1 ASN 505 H -0.00 0.11 -0.35 -0.55 8.53 7.74 1ek1A1 ASN 505 HA -0.02 0.21 0.72 -0.75 4.76 4.92 1ek1A1 ASN 505 HB2 0.02 0.03 0.02 -0.04 2.88 2.90 1ek1A1 ASN 505 HB3 0.01 0.03 -0.04 -0.04 2.79 2.75 1ek1A1 ASN 505 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 1ek1A1 ASN 505 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 1ek1A1 MET 506 H 0.02 0.19 -0.21 -0.55 8.47 7.92 1ek1A1 MET 506 HA 0.19 0.07 0.37 -0.75 4.52 4.41 1ek1A1 MET 506 HB2 -0.02 0.21 0.13 -0.04 2.15 2.42 1ek1A1 MET 506 HB3 -0.07 0.03 0.00 -0.04 2.03 1.95 1ek1A1 MET 506 HG2 -0.08 0.08 0.19 -0.04 2.63 2.78 1ek1A1 MET 506 HG3 -0.05 -0.00 0.19 -0.04 2.56 2.66 1ek1A1 MET 506 HE3 -0.89 0.05 -0.01 -0.04 2.10 1.21 1ek1A1 GLU 507 H -0.00 0.20 -0.26 -0.55 8.60 7.99 1ek1A1 GLU 507 HA -0.03 0.20 0.12 -0.75 4.29 3.83 1ek1A1 GLU 507 HB2 -0.04 -0.01 -0.07 -0.04 2.09 1.93 1ek1A1 GLU 507 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 1ek1A1 GLU 507 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.18 1ek1A1 GLU 507 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1ek1A1 LYS 508 H -0.04 0.60 -0.46 -0.55 8.42 7.97 1ek1A1 LYS 508 HA -0.19 0.01 0.47 -0.75 4.32 3.86 1ek1A1 LYS 508 HB2 -0.20 -0.04 0.10 -0.04 1.87 1.69 1ek1A1 LYS 508 HB3 -0.39 -0.00 0.01 -0.04 1.79 1.37 1ek1A1 LYS 508 HG2 -0.57 0.05 0.00 -0.04 1.46 0.91 1ek1A1 LYS 508 HG3 -0.32 -0.07 0.03 -0.04 1.46 1.06 1ek1A1 LYS 508 HD2 -0.36 -0.08 -0.04 -0.04 1.69 1.18 1ek1A1 LYS 508 HD3 -1.00 0.03 -0.11 -0.04 1.68 0.57 1ek1A1 LYS 508 HE2 -0.92 0.07 -0.06 -0.04 2.99 2.04 1ek1A1 LYS 508 HE3 -0.41 -0.06 -0.02 -0.04 2.99 2.45 1ek1A1 TRP 509 H 0.13 0.48 -0.03 -0.55 7.97 8.01 1ek1A1 TRP 509 HA -0.04 0.15 0.72 -0.75 4.62 4.70 1ek1A1 TRP 509 HB2 0.07 0.11 0.21 -0.04 3.23 3.58 1ek1A1 TRP 509 HB3 0.14 -0.06 0.02 -0.04 3.23 3.29 1ek1A1 TRP 509 HD1 -0.07 -0.06 -0.05 -0.04 7.22 7.00 1ek1A1 TRP 509 HE1 -0.15 -0.06 -0.07 -0.04 10.20 9.88 1ek1A1 TRP 509 HE3 0.02 0.01 0.15 -0.04 7.59 7.73 1ek1A1 TRP 509 HZ2 -0.10 -0.09 -0.05 -0.04 7.44 7.17 1ek1A1 TRP 509 HZ3 -0.04 0.28 -0.01 -0.04 7.13 7.33 1ek1A1 TRP 509 HH2 -0.06 0.01 0.11 -0.04 7.19 7.21 1ek1A1 ILE 510 H 0.10 0.51 0.20 -0.55 8.25 8.51 1ek1A1 ILE 510 HA -0.06 0.44 1.19 -0.75 4.18 4.99 1ek1A1 ILE 510 HB -0.07 -0.14 0.02 -0.04 1.89 1.66 1ek1A1 ILE 510 HG12 -0.12 0.08 -0.08 -0.04 1.49 1.34 1ek1A1 ILE 510 HG13 -0.03 -0.10 -0.49 -0.04 1.21 0.55 1ek1A1 ILE 510 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 1ek1A1 ILE 510 HD13 -0.58 -0.03 -0.07 -0.04 0.88 0.16 1ek1A1 PRO 511 HA -0.21 -0.01 0.49 -0.51 4.44 4.20 1ek1A1 PRO 511 HB2 -1.50 -0.01 -0.03 -0.04 2.28 0.70 1ek1A1 PRO 511 HB3 -0.34 0.01 0.09 -0.04 2.02 1.74 1ek1A1 PRO 511 HG2 -0.82 0.06 0.04 -0.04 2.03 1.28 1ek1A1 PRO 511 HG3 -0.33 0.01 -0.01 -0.04 2.03 1.66 1ek1A1 PRO 511 HD2 -0.20 0.35 0.16 -0.04 3.68 3.95 1ek1A1 PRO 511 HD3 -0.16 0.16 -0.44 -0.04 3.65 3.17 1ek1A1 PHE 512 H 0.10 0.08 0.16 -0.55 8.34 8.13 1ek1A1 PHE 512 HA 0.05 -0.05 0.32 -0.75 4.62 4.19 1ek1A1 PHE 512 HB2 0.09 0.12 0.10 -0.04 3.15 3.42 1ek1A1 PHE 512 HB3 0.07 -0.08 0.10 -0.04 3.06 3.11 1ek1A1 PHE 512 HD2 0.05 0.03 -0.06 -0.04 7.28 7.27 1ek1A1 PHE 512 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 1ek1A1 PHE 512 HZ 0.03 -0.05 -0.04 -0.04 7.32 7.21 1ek1A1 LEU 513 H 0.03 0.33 -0.76 -0.55 8.37 7.42 1ek1A1 LEU 513 HA 0.14 -0.00 0.24 -0.75 4.35 3.98 1ek1A1 LEU 513 HB2 0.01 0.42 0.10 -0.04 1.64 2.14 1ek1A1 LEU 513 HB3 0.03 -0.15 0.04 -0.04 1.64 1.52 1ek1A1 LEU 513 HG 0.06 -0.02 -0.13 -0.04 1.64 1.51 1ek1A1 LEU 513 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.69 1ek1A1 LEU 513 HD23 0.08 -0.01 -0.22 -0.04 0.89 0.70 1ek1A1 LYS 514 H 0.13 0.42 0.31 -0.55 8.42 8.72 1ek1A1 LYS 514 HA 0.10 0.10 0.80 -0.75 4.32 4.56 1ek1A1 LYS 514 HB2 0.06 0.03 0.20 -0.04 1.87 2.11 1ek1A1 LYS 514 HB3 0.10 -0.09 0.16 -0.04 1.79 1.92 1ek1A1 LYS 514 HG2 0.20 0.28 0.12 -0.04 1.46 2.02 1ek1A1 LYS 514 HG3 0.29 -0.03 0.10 -0.04 1.46 1.77 1ek1A1 LYS 514 HD2 0.16 -0.07 0.06 -0.04 1.69 1.80 1ek1A1 LYS 514 HD3 0.13 -0.03 0.07 -0.04 1.68 1.81 1ek1A1 LYS 514 HE2 0.17 0.02 0.05 -0.04 2.99 3.18 1ek1A1 LYS 514 HE3 0.11 -0.07 0.03 -0.04 2.99 3.02 1ek1A1 ARG 515 H 0.05 0.14 0.20 -0.55 8.46 8.30 1ek1A1 ARG 515 HA 0.03 0.34 1.42 -0.75 4.34 5.37 1ek1A1 ARG 515 HB2 0.05 -0.02 0.03 -0.04 1.90 1.91 1ek1A1 ARG 515 HB3 0.05 -0.07 -0.15 -0.04 1.80 1.58 1ek1A1 ARG 515 HG2 0.04 -0.08 -0.07 -0.04 1.67 1.52 1ek1A1 ARG 515 HG3 0.05 0.12 0.03 -0.04 1.67 1.82 1ek1A1 ARG 515 HD2 0.04 0.13 -0.34 -0.04 3.22 3.01 1ek1A1 ARG 515 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.06 1ek1A1 GLY 516 H 0.05 0.84 0.52 -0.55 8.43 9.29 1ek1A1 GLY 516 HA2 0.05 0.18 0.98 -0.51 4.01 4.71 1ek1A1 GLY 516 HA3 0.02 -0.00 0.31 -0.51 4.01 3.82 1ek1A1 HIS 517 H 0.09 0.26 0.13 -0.55 8.41 8.34 1ek1A1 HIS 517 HA 0.02 0.24 0.97 -0.75 4.63 5.11 1ek1A1 HIS 517 HB2 0.02 0.05 -0.16 -0.04 3.26 3.14 1ek1A1 HIS 517 HB3 0.02 -0.00 0.06 -0.04 3.20 3.23 1ek1A1 HIS 517 HD2 0.01 -0.01 -0.17 -0.04 6.97 6.75 1ek1A1 HIS 517 HE1 0.01 -0.03 -0.18 -0.04 7.75 7.50 1ek1A1 ILE 518 H -0.38 0.65 0.28 -0.55 8.25 8.25 1ek1A1 ILE 518 HA -0.16 0.18 1.02 -0.75 4.18 4.46 1ek1A1 ILE 518 HB -0.11 -0.08 0.10 -0.04 1.89 1.76 1ek1A1 ILE 518 HG12 -0.05 0.03 -0.32 -0.04 1.49 1.11 1ek1A1 ILE 518 HG13 -0.07 0.06 -0.12 -0.04 1.21 1.04 1ek1A1 ILE 518 HG23 -0.05 0.06 -0.03 -0.04 0.93 0.86 1ek1A1 ILE 518 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 1ek1A1 GLU 519 H -0.10 0.20 0.14 -0.55 8.60 8.29 1ek1A1 GLU 519 HA -0.05 -0.00 0.53 -0.75 4.29 4.02 1ek1A1 GLU 519 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 1ek1A1 GLU 519 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1ek1A1 GLU 519 HG2 0.01 -0.00 0.08 -0.04 2.34 2.38 1ek1A1 GLU 519 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1ek1A1 ASP 520 H 0.01 0.12 0.16 -0.55 8.40 8.15 1ek1A1 ASP 520 HA 0.01 0.04 0.31 -0.75 4.63 4.23 1ek1A1 ASP 520 HB2 0.00 0.19 0.03 -0.04 2.71 2.89 1ek1A1 ASP 520 HB3 0.01 -0.02 0.16 -0.04 2.70 2.82 1ek1A1 CYS 521 H -0.02 -0.08 -0.21 -0.55 8.50 7.64 1ek1A1 CYS 521 HA 0.01 0.26 0.82 -0.75 4.58 4.93 1ek1A1 CYS 521 HB2 -0.05 0.12 -0.03 -0.04 2.97 2.96 1ek1A1 CYS 521 HB3 -0.01 0.07 -0.12 -0.04 2.97 2.87 1ek1A1 GLY 522 H 0.05 0.10 -0.09 -0.55 8.43 7.95 1ek1A1 GLY 522 HA2 -0.00 0.33 0.63 -0.51 4.01 4.45 1ek1A1 GLY 522 HA3 0.10 0.08 0.22 -0.51 4.01 3.90 1ek1A1 HIS 523 H -0.21 0.29 0.19 -0.55 8.41 8.13 1ek1A1 HIS 523 HA -0.20 0.16 0.64 -0.75 4.63 4.48 1ek1A1 HIS 523 HB2 -0.47 -0.01 0.16 -0.04 3.26 2.90 1ek1A1 HIS 523 HB3 -1.26 0.08 0.15 -0.04 3.20 2.13 1ek1A1 HIS 523 HD2 -1.85 0.09 -0.02 -0.04 6.97 5.15 1ek1A1 HIS 523 HE1 -0.29 -0.12 0.13 -0.04 7.75 7.42 1ek1A1 TRP 524 H -0.08 0.10 -0.11 -0.55 7.97 7.33 1ek1A1 TRP 524 HA -0.13 0.09 0.52 -0.75 4.62 4.35 1ek1A1 TRP 524 HB2 0.04 0.04 0.11 -0.04 3.23 3.38 1ek1A1 TRP 524 HB3 -0.09 0.02 0.03 -0.04 3.23 3.15 1ek1A1 TRP 524 HD1 0.19 0.51 0.24 -0.04 7.22 8.12 1ek1A1 TRP 524 HE1 0.12 0.73 0.42 -0.04 10.20 11.43 1ek1A1 TRP 524 HE3 -0.09 -0.05 -0.14 -0.04 7.59 7.27 1ek1A1 TRP 524 HZ2 0.58 0.05 -0.07 -0.04 7.44 7.96 1ek1A1 TRP 524 HZ3 0.29 -0.04 -0.16 -0.04 7.13 7.18 1ek1A1 TRP 524 HH2 0.65 0.14 0.08 -0.04 7.19 8.02 1ek1A1 THR 525 H 0.10 0.44 -0.20 -0.55 8.28 8.07 1ek1A1 THR 525 HA 0.03 0.04 0.18 -0.75 4.39 3.88 1ek1A1 THR 525 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 1ek1A1 THR 525 HG23 0.02 0.02 -0.21 -0.04 1.22 1.00 1ek1A1 GLN 526 H -0.24 0.11 -0.08 -0.55 8.47 7.71 1ek1A1 GLN 526 HA -0.07 0.11 0.25 -0.75 4.36 3.90 1ek1A1 GLN 526 HB2 -0.28 0.08 -0.12 -0.04 2.15 1.79 1ek1A1 GLN 526 HB3 -0.09 0.04 -0.06 -0.04 2.02 1.87 1ek1A1 GLN 526 HG2 -0.55 0.09 -0.08 -0.04 2.40 1.81 1ek1A1 GLN 526 HG3 -0.34 -0.08 0.01 -0.04 2.39 1.94 1ek1A1 GLN 526 HE21 -1.08 -0.04 -0.04 -0.04 6.97 5.77 1ek1A1 GLN 526 HE22 -1.60 0.08 -0.08 -0.04 7.69 6.06 1ek1A1 ILE 527 H -0.16 -0.02 -0.32 -0.55 8.25 7.19 1ek1A1 ILE 527 HA -0.16 0.13 0.35 -0.75 4.18 3.75 1ek1A1 ILE 527 HB -0.12 0.02 -0.10 -0.04 1.89 1.64 1ek1A1 ILE 527 HG12 -0.37 0.05 -0.01 -0.04 1.49 1.12 1ek1A1 ILE 527 HG13 -0.26 -0.08 -0.04 -0.04 1.21 0.78 1ek1A1 ILE 527 HG23 -0.16 0.04 0.05 -0.04 0.93 0.81 1ek1A1 ILE 527 HD13 -0.34 -0.05 -0.10 -0.04 0.88 0.36 1ek1A1 GLU 528 H -0.04 0.10 -0.58 -0.55 8.60 7.54 1ek1A1 GLU 528 HA -0.03 0.16 0.77 -0.75 4.29 4.44 1ek1A1 GLU 528 HB2 0.11 -0.09 -0.01 -0.04 2.09 2.06 1ek1A1 GLU 528 HB3 0.07 0.17 0.09 -0.04 1.99 2.28 1ek1A1 GLU 528 HG2 0.03 -0.05 -0.18 -0.04 2.34 2.10 1ek1A1 GLU 528 HG3 0.02 0.05 -0.19 -0.04 2.34 2.18 1ek1A1 LYS 529 H -0.05 0.73 0.01 -0.55 8.42 8.56 1ek1A1 LYS 529 HA -0.06 0.18 0.75 -0.75 4.32 4.44 1ek1A1 LYS 529 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1ek1A1 LYS 529 HB3 -0.03 -0.15 0.13 -0.04 1.79 1.69 1ek1A1 LYS 529 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.20 1ek1A1 LYS 529 HG3 -0.03 0.00 -0.06 -0.04 1.46 1.33 1ek1A1 LYS 529 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 1ek1A1 LYS 529 HD3 -0.03 0.10 0.15 -0.04 1.68 1.86 1ek1A1 LYS 529 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1ek1A1 LYS 529 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1ek1A1 PRO 530 HA -0.06 0.04 0.59 -0.51 4.44 4.50 1ek1A1 PRO 530 HB2 -0.19 0.03 -0.03 -0.04 2.28 2.05 1ek1A1 PRO 530 HB3 -0.22 0.13 0.06 -0.04 2.02 1.95 1ek1A1 PRO 530 HG2 -0.54 0.03 0.05 -0.04 2.03 1.53 1ek1A1 PRO 530 HG3 -0.55 0.21 -0.05 -0.04 2.03 1.59 1ek1A1 PRO 530 HD2 -0.16 -0.03 0.07 -0.04 3.68 3.52 1ek1A1 PRO 530 HD3 -0.18 0.27 -0.53 -0.04 3.65 3.17 1ek1A1 THR 531 H -0.09 0.25 0.04 -0.55 8.28 7.93 1ek1A1 THR 531 HA 0.00 0.08 0.30 -0.75 4.39 4.02 1ek1A1 THR 531 HB -0.02 0.13 0.10 -0.04 4.32 4.50 1ek1A1 THR 531 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.15 1ek1A1 GLU 532 H -0.02 0.03 -0.76 -0.55 8.60 7.29 1ek1A1 GLU 532 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1ek1A1 GLU 532 HB2 -0.01 0.02 -0.05 -0.04 2.09 2.02 1ek1A1 GLU 532 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1ek1A1 GLU 532 HG2 -0.03 -0.04 -0.43 -0.04 2.34 1.80 1ek1A1 GLU 532 HG3 -0.03 0.03 -0.00 -0.04 2.34 2.30 1ek1A1 VAL 533 H -0.00 0.37 -0.00 -0.55 8.24 8.06 1ek1A1 VAL 533 HA 0.03 -0.07 0.24 -0.75 4.13 3.59 1ek1A1 VAL 533 HB 0.03 0.09 0.12 -0.04 2.12 2.32 1ek1A1 VAL 533 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.81 1ek1A1 VAL 533 HG23 -0.00 0.15 -0.01 -0.04 0.95 1.04 1ek1A1 ASN 534 H 0.04 0.72 -0.41 -0.55 8.53 8.33 1ek1A1 ASN 534 HA 0.08 -0.02 0.31 -0.75 4.76 4.37 1ek1A1 ASN 534 HB2 0.04 0.14 0.08 -0.04 2.88 3.10 1ek1A1 ASN 534 HB3 0.06 -0.01 -0.00 -0.04 2.79 2.79 1ek1A1 ASN 534 HD21 0.10 0.20 -0.10 -0.04 7.03 7.18 1ek1A1 ASN 534 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 1ek1A1 GLN 535 H 0.04 0.44 0.05 -0.55 8.47 8.45 1ek1A1 GLN 535 HA 0.05 -0.04 0.34 -0.75 4.36 3.96 1ek1A1 GLN 535 HB2 0.04 0.14 0.26 -0.04 2.15 2.54 1ek1A1 GLN 535 HB3 0.04 -0.07 0.02 -0.04 2.02 1.97 1ek1A1 GLN 535 HG2 0.03 -0.07 0.09 -0.04 2.40 2.41 1ek1A1 GLN 535 HG3 0.03 0.32 0.24 -0.04 2.39 2.93 1ek1A1 GLN 535 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1ek1A1 GLN 535 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1ek1A1 ILE 536 H 0.05 0.39 -0.15 -0.55 8.25 7.99 1ek1A1 ILE 536 HA 0.08 -0.02 0.33 -0.75 4.18 3.82 1ek1A1 ILE 536 HB 0.05 0.08 0.01 -0.04 1.89 2.00 1ek1A1 ILE 536 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1ek1A1 ILE 536 HG13 0.04 0.15 -0.12 -0.04 1.21 1.23 1ek1A1 ILE 536 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1ek1A1 ILE 536 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.67 1ek1A1 LEU 537 H 0.09 0.68 -0.05 -0.55 8.37 8.54 1ek1A1 LEU 537 HA 0.22 -0.06 0.32 -0.75 4.35 4.07 1ek1A1 LEU 537 HB2 0.10 0.34 0.25 -0.04 1.64 2.29 1ek1A1 LEU 537 HB3 0.09 -0.06 -0.11 -0.04 1.64 1.53 1ek1A1 LEU 537 HG 0.09 -0.05 -0.02 -0.04 1.64 1.62 1ek1A1 LEU 537 HD13 0.14 -0.03 -0.15 -0.04 0.93 0.85 1ek1A1 LEU 537 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 1ek1A1 ILE 538 H 0.09 0.71 -0.16 -0.55 8.25 8.34 1ek1A1 ILE 538 HA 0.02 0.05 0.40 -0.75 4.18 3.90 1ek1A1 ILE 538 HB 0.07 0.06 0.09 -0.04 1.89 2.07 1ek1A1 ILE 538 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 1ek1A1 ILE 538 HG13 0.05 -0.03 -0.09 -0.04 1.21 1.10 1ek1A1 ILE 538 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.80 1ek1A1 ILE 538 HD13 0.06 -0.04 -0.29 -0.04 0.88 0.57 1ek1A1 LYS 539 H 0.10 0.79 0.10 -0.55 8.42 8.85 1ek1A1 LYS 539 HA 0.08 -0.06 0.32 -0.75 4.32 3.91 1ek1A1 LYS 539 HB2 0.11 0.14 0.13 -0.04 1.87 2.21 1ek1A1 LYS 539 HB3 0.11 -0.06 -0.02 -0.04 1.79 1.78 1ek1A1 LYS 539 HG2 0.07 -0.07 0.01 -0.04 1.46 1.43 1ek1A1 LYS 539 HG3 0.07 -0.04 0.06 -0.04 1.46 1.51 1ek1A1 LYS 539 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 1ek1A1 LYS 539 HD3 0.07 0.25 -0.53 -0.04 1.68 1.44 1ek1A1 LYS 539 HE2 0.06 0.00 -0.07 -0.04 2.99 2.93 1ek1A1 LYS 539 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 1ek1A1 TRP 540 H 0.28 0.49 -0.69 -0.55 7.97 7.50 1ek1A1 TRP 540 HA 0.03 -0.06 0.41 -0.75 4.62 4.25 1ek1A1 TRP 540 HB2 0.03 -0.04 -0.03 -0.04 3.23 3.16 1ek1A1 TRP 540 HB3 -0.01 0.23 0.10 -0.04 3.23 3.52 1ek1A1 TRP 540 HD1 0.05 -0.05 -0.03 -0.04 7.22 7.15 1ek1A1 TRP 540 HE1 0.07 0.02 -0.16 -0.04 10.20 10.09 1ek1A1 TRP 540 HE3 -0.05 0.08 -0.10 -0.04 7.59 7.48 1ek1A1 TRP 540 HZ2 0.05 0.02 -0.39 -0.04 7.44 7.08 1ek1A1 TRP 540 HZ3 -0.07 -0.04 -0.29 -0.04 7.13 6.69 1ek1A1 TRP 540 HH2 -0.02 -0.08 -0.54 -0.04 7.19 6.50 1ek1A1 LEU 541 H 0.04 0.50 0.04 -0.55 8.37 8.39 1ek1A1 LEU 541 HA -0.65 -0.06 0.25 -0.75 4.35 3.13 1ek1A1 LEU 541 HB2 -0.20 0.04 0.10 -0.04 1.64 1.54 1ek1A1 LEU 541 HB3 -0.44 -0.01 -0.07 -0.04 1.64 1.08 1ek1A1 LEU 541 HG -0.23 -0.07 0.04 -0.04 1.64 1.34 1ek1A1 LEU 541 HD13 -0.22 0.02 -0.16 -0.04 0.93 0.52 1ek1A1 LEU 541 HD23 -0.65 -0.02 -0.12 -0.04 0.89 0.05 1ek1A1 GLN 542 H 0.02 0.72 -0.26 -0.55 8.47 8.40 1ek1A1 GLN 542 HA 0.06 0.02 0.33 -0.75 4.36 4.01 1ek1A1 GLN 542 HB2 0.05 -0.09 0.10 -0.04 2.15 2.16 1ek1A1 GLN 542 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 1ek1A1 GLN 542 HG2 0.09 0.16 -0.18 -0.04 2.40 2.44 1ek1A1 GLN 542 HG3 0.07 -0.15 -0.27 -0.04 2.39 2.01 1ek1A1 GLN 542 HE21 0.06 0.05 -0.01 -0.04 6.97 7.03 1ek1A1 GLN 542 HE22 0.13 0.04 -0.09 -0.04 7.69 7.73 1ek1A1 THR 543 H 0.04 0.36 -0.02 -0.55 8.28 8.11 1ek1A1 THR 543 HA 0.02 -0.10 0.31 -0.75 4.39 3.86 1ek1A1 THR 543 HB 0.06 -0.11 0.08 -0.04 4.32 4.32 1ek1A1 THR 543 HG23 0.07 -0.02 0.12 -0.04 1.22 1.35 1ek1A1 GLU 544 H -0.07 0.25 -0.00 -0.55 8.60 8.24 1ek1A1 GLU 544 HA -0.06 0.17 0.71 -0.75 4.29 4.36 1ek1A1 GLU 544 HB2 0.08 -0.05 0.06 -0.04 2.09 2.13 1ek1A1 GLU 544 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 1ek1A1 GLU 544 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 1ek1A1 GLU 544 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25