============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 13 1.000 33.953 12.173 -3.955 -99.200 -91.000 HIS 15 0.900 30.214 8.138 -13.324 -99.200 -91.000 TRP 17 1.040 37.678 7.059 -5.417 -99.200 -91.000 TRP6 17 1.020 39.513 8.495 -5.021 -99.200 -91.000 TYR 20 0.840 42.202 9.475 -9.551 -99.200 -91.000 TYR 23 0.840 38.970 3.231 -17.244 -99.200 -91.000 PHE 25 1.000 45.246 5.498 -6.238 -99.200 -91.000 HIS 27 0.900 49.744 7.986 -13.997 -99.200 -91.000 HIS 37 0.900 48.122 7.391 -17.332 -99.200 -91.000 TRP 44 1.040 53.186 16.082 -6.186 -99.200 -91.000 TRP6 44 1.020 55.535 16.274 -6.172 -99.200 -91.000 HIS 70 0.900 49.073 8.609 -4.115 -99.200 -91.000 PHE 76 1.000 53.834 15.737 -1.065 -99.200 -91.000 PHE 86 1.000 47.000 29.969 -7.234 -99.200 -91.000 TYR 92 0.840 49.490 17.907 -5.119 -99.200 -91.000 TYR 100 0.840 46.701 16.974 11.703 -99.200 -91.000 PHE 133 1.000 63.418 26.034 -4.172 -99.200 -91.000 PHE 135 1.000 57.139 31.881 0.314 -99.200 -91.000 TYR 143 0.840 62.501 34.057 -8.442 -99.200 -91.000 HIS 151 0.900 67.807 23.725 -4.113 -99.200 -91.000 TRP 171 1.040 52.766 28.270 2.180 -99.200 -91.000 TRP6 171 1.020 55.068 27.717 2.196 -99.200 -91.000 TYR 183 0.840 56.998 25.360 7.544 -99.200 -91.000 TYR 193 0.840 57.387 43.525 0.081 -99.200 -91.000 PHE 205 1.000 39.165 53.659 -8.400 -99.200 -91.000 PHE 220 1.000 50.792 45.907 -5.736 -99.200 -91.000 TRP 227 1.040 37.184 42.348 -7.028 -99.200 -91.000 TRP6 227 1.020 36.430 41.580 -4.922 -99.200 -91.000 PHE 234 1.000 45.427 41.154 -2.227 -99.200 -91.000 TYR 235 0.840 41.239 42.446 -4.622 -99.200 -91.000 TYR 237 0.840 43.385 32.157 0.523 -99.200 -91.000 TYR 242 0.840 37.975 40.164 11.225 -99.200 -91.000 TYR 244 0.840 44.087 30.383 10.796 -99.200 -91.000 PHE 249 1.000 46.420 36.558 10.221 -99.200 -91.000 TYR 252 0.840 46.416 39.776 6.401 -99.200 -91.000 TRP 256 1.040 37.207 41.612 1.736 -99.200 -91.000 TRP6 256 1.020 34.990 41.950 2.490 -99.200 -91.000 HIS 266 0.900 35.456 54.422 -7.280 -99.200 -91.000 HIS 270 0.900 23.783 48.014 -12.177 -99.200 -91.000 PHE 279 1.000 26.898 40.202 -15.359 -99.200 -91.000 TYR 283 0.840 40.304 52.749 -13.241 -99.200 -91.000 TYR 288 0.840 35.804 52.351 -14.696 -99.200 -91.000 HIS 294 0.900 32.075 29.367 -13.633 -99.200 -91.000 PHE 298 1.000 36.607 35.887 -5.830 -99.200 -91.000 PHE 303 1.000 31.662 42.676 -2.378 -99.200 -91.000 PHE 315 1.000 31.066 45.776 2.909 -99.200 -91.000 PHE 318 1.000 28.358 44.916 -5.078 -99.200 -91.000 TYR 330 0.840 26.318 28.334 -13.872 -99.200 -91.000 TRP 342 1.040 29.624 37.587 -18.125 -99.200 -91.000 TRP6 342 1.020 30.358 35.961 -16.571 -99.200 -91.000 TRP 344 1.040 28.758 44.662 -18.788 -99.200 -91.000 TRP6 344 1.020 30.119 43.096 -17.651 -99.200 -91.000 PHE 356 1.000 22.622 34.606 -24.821 -99.200 -91.000 TYR 357 0.840 23.887 43.661 -24.908 -99.200 -91.000 PHE 362 1.000 25.152 36.451 -20.495 -99.200 -91.000 TYR 363 0.840 29.552 40.908 -25.583 -99.200 -91.000 TYR 369 0.840 31.143 23.918 -15.911 -99.200 -91.000 PHE 379 1.000 24.112 30.087 -7.907 -99.200 -91.000 TYR 380 0.840 28.101 26.143 1.441 -99.200 -91.000 TYR 381 0.840 30.971 31.167 1.176 -99.200 -91.000 HIS 383 0.900 20.401 26.946 1.972 -99.200 -91.000 TYR 391 0.840 19.806 33.252 -2.559 -99.200 -91.000 TRP 394 1.040 18.488 30.111 -8.406 -99.200 -91.000 TRP6 394 1.020 19.035 32.391 -8.094 -99.200 -91.000 TRP 396 1.040 18.264 19.342 -7.682 -99.200 -91.000 TRP6 396 1.020 19.486 17.403 -7.098 -99.200 -91.000 PHE 399 1.000 25.000 17.031 -8.675 -99.200 -91.000 PHE 412 1.000 30.444 13.881 -13.098 -99.200 -91.000 TYR 427 0.840 37.455 21.850 -23.756 -99.200 -91.000 PHE 433 1.000 39.073 23.077 -11.441 -99.200 -91.000 PHE 435 1.000 37.572 13.225 -8.236 -99.200 -91.000 TYR 441 0.840 32.319 25.430 -2.271 -99.200 -91.000 TYR 443 0.840 27.360 15.566 1.227 -99.200 -91.000 HIS 446 0.900 21.220 20.299 -2.521 -99.200 -91.000 TRP 452 1.040 31.237 19.519 7.364 -99.200 -91.000 TRP6 452 1.020 31.785 17.421 8.299 -99.200 -91.000 PHE 462 1.000 36.694 22.775 10.446 -99.200 -91.000 TYR 464 0.840 34.462 25.243 3.273 -99.200 -91.000 HIS 469 0.900 41.173 20.884 -0.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1krfB1 SER 36 HA -0.10 0.01 0.24 -0.75 4.49 3.89 1krfB1 SER 36 HB2 -0.08 -0.06 0.12 -0.04 3.95 3.90 1krfB1 SER 36 HB3 -0.13 0.04 -0.03 -0.04 3.93 3.77 1krfB1 ASN 37 H -0.07 0.23 0.14 -0.55 8.53 8.29 1krfB1 ASN 37 HA -0.11 0.03 0.46 -0.75 4.76 4.38 1krfB1 ASN 37 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.92 1krfB1 ASN 37 HB3 0.04 0.23 0.22 -0.04 2.79 3.24 1krfB1 ASN 37 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.98 1krfB1 ASN 37 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1krfB1 GLN 38 H -0.05 0.17 -0.28 -0.55 8.47 7.76 1krfB1 GLN 38 HA -0.01 0.14 0.45 -0.75 4.36 4.19 1krfB1 GLN 38 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1krfB1 GLN 38 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 1krfB1 GLN 38 HG2 0.00 0.01 -0.03 -0.04 2.40 2.35 1krfB1 GLN 38 HG3 0.01 -0.01 -0.32 -0.04 2.39 2.03 1krfB1 GLN 38 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 1krfB1 GLN 38 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1krfB1 ALA 39 H -0.07 0.23 -0.16 -0.55 8.40 7.86 1krfB1 ALA 39 HA 0.00 0.04 0.45 -0.75 4.34 4.08 1krfB1 ALA 39 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 1krfB1 LYS 40 H -0.23 0.39 -0.26 -0.55 8.42 7.76 1krfB1 LYS 40 HA -0.40 0.03 0.46 -0.75 4.32 3.66 1krfB1 LYS 40 HB2 -0.50 0.09 0.16 -0.04 1.87 1.58 1krfB1 LYS 40 HB3 -1.16 -0.00 -0.01 -0.04 1.79 0.58 1krfB1 LYS 40 HG2 -2.30 -0.04 -0.01 -0.04 1.46 -0.93 1krfB1 LYS 40 HG3 -0.75 0.12 -0.03 -0.04 1.46 0.75 1krfB1 LYS 40 HD2 -0.45 -0.02 -0.10 -0.04 1.69 1.08 1krfB1 LYS 40 HD3 -1.23 0.01 -0.03 -0.04 1.68 0.39 1krfB1 LYS 40 HE2 -0.59 -0.01 -0.05 -0.04 2.99 2.29 1krfB1 LYS 40 HE3 -2.28 -0.01 -0.04 -0.04 2.99 0.61 1krfB1 ALA 41 H -0.06 0.62 -0.15 -0.55 8.40 8.26 1krfB1 ALA 41 HA 0.11 0.05 0.44 -0.75 4.34 4.18 1krfB1 ALA 41 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 1krfB1 ASP 42 H 0.07 0.53 -0.11 -0.55 8.40 8.35 1krfB1 ASP 42 HA 0.13 0.03 0.43 -0.75 4.63 4.47 1krfB1 ASP 42 HB2 0.07 0.10 0.14 -0.04 2.71 2.98 1krfB1 ASP 42 HB3 0.09 -0.05 -0.00 -0.04 2.70 2.70 1krfB1 ALA 43 H 0.13 0.40 -0.43 -0.55 8.40 7.96 1krfB1 ALA 43 HA 0.23 -0.01 0.39 -0.75 4.34 4.20 1krfB1 ALA 43 HB3 0.44 0.08 0.11 -0.04 1.41 2.00 1krfB1 VAL 44 H 0.14 0.47 -0.30 -0.55 8.24 8.00 1krfB1 VAL 44 HA 0.00 0.01 0.47 -0.75 4.13 3.85 1krfB1 VAL 44 HB 0.15 0.18 0.11 -0.04 2.12 2.53 1krfB1 VAL 44 HG13 -0.05 -0.04 -0.08 -0.04 0.97 0.76 1krfB1 VAL 44 HG23 -0.52 0.09 -0.10 -0.04 0.95 0.39 1krfB1 LYS 45 H 0.13 0.47 -0.14 -0.55 8.42 8.33 1krfB1 LYS 45 HA -0.00 0.01 0.41 -0.75 4.32 3.98 1krfB1 LYS 45 HB2 0.07 0.13 0.15 -0.04 1.87 2.18 1krfB1 LYS 45 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.72 1krfB1 LYS 45 HG2 -0.45 -0.03 0.04 -0.04 1.46 0.97 1krfB1 LYS 45 HG3 -0.03 0.19 0.09 -0.04 1.46 1.67 1krfB1 LYS 45 HD2 0.21 0.01 -0.06 -0.04 1.69 1.81 1krfB1 LYS 45 HD3 0.11 -0.07 -0.05 -0.04 1.68 1.63 1krfB1 LYS 45 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1krfB1 LYS 45 HE3 -0.13 0.13 0.05 -0.04 2.99 3.00 1krfB1 GLU 46 H 0.19 0.46 -0.38 -0.55 8.60 8.33 1krfB1 GLU 46 HA 0.19 0.01 0.48 -0.75 4.29 4.22 1krfB1 GLU 46 HB2 0.16 0.04 0.09 -0.04 2.09 2.34 1krfB1 GLU 46 HB3 0.21 0.19 0.13 -0.04 1.99 2.48 1krfB1 GLU 46 HG2 0.15 -0.06 0.04 -0.04 2.34 2.42 1krfB1 GLU 46 HG3 0.12 -0.01 -0.01 -0.04 2.34 2.40 1krfB1 ALA 47 H 0.34 0.42 -0.16 -0.55 8.40 8.46 1krfB1 ALA 47 HA 0.44 0.04 0.41 -0.75 4.34 4.47 1krfB1 ALA 47 HB3 0.50 0.05 0.09 -0.04 1.41 2.01 1krfB1 PHE 48 H 0.40 0.52 -0.27 -0.55 8.34 8.45 1krfB1 PHE 48 HA 0.26 -0.02 0.39 -0.75 4.62 4.50 1krfB1 PHE 48 HB2 0.09 0.05 0.05 -0.04 3.15 3.30 1krfB1 PHE 48 HB3 0.08 0.15 0.11 -0.04 3.06 3.37 1krfB1 PHE 48 HD2 0.11 0.04 -0.19 -0.04 7.28 7.20 1krfB1 PHE 48 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 1krfB1 PHE 48 HZ -0.14 -0.02 -0.07 -0.04 7.32 7.04 1krfB1 GLN 49 H 0.38 0.59 -0.16 -0.55 8.47 8.73 1krfB1 GLN 49 HA 0.36 -0.05 0.42 -0.75 4.36 4.33 1krfB1 GLN 49 HB2 0.24 0.15 0.16 -0.04 2.15 2.66 1krfB1 GLN 49 HB3 0.23 0.11 0.14 -0.04 2.02 2.46 1krfB1 GLN 49 HG2 0.15 0.00 -0.00 -0.04 2.40 2.51 1krfB1 GLN 49 HG3 0.19 -0.02 -0.08 -0.04 2.39 2.44 1krfB1 GLN 49 HE21 0.24 -0.04 -0.02 -0.04 6.97 7.10 1krfB1 GLN 49 HE22 0.23 0.01 0.01 -0.04 7.69 7.89 1krfB1 HIS 50 H 0.35 0.63 -0.25 -0.55 8.41 8.59 1krfB1 HIS 50 HA 0.10 0.00 0.37 -0.75 4.63 4.35 1krfB1 HIS 50 HB2 0.10 0.02 0.09 -0.04 3.26 3.43 1krfB1 HIS 50 HB3 0.16 0.15 0.16 -0.04 3.20 3.63 1krfB1 HIS 50 HD2 -0.75 -0.06 -0.14 -0.04 6.97 5.98 1krfB1 HIS 50 HE1 -0.07 0.16 -0.05 -0.04 7.75 7.74 1krfB1 ALA 51 H 0.25 0.47 -0.16 -0.55 8.40 8.42 1krfB1 ALA 51 HA -0.13 0.12 0.54 -0.75 4.34 4.11 1krfB1 ALA 51 HB3 0.07 -0.00 0.07 -0.04 1.41 1.50 1krfB1 TRP 52 H 0.29 0.62 -0.15 -0.55 7.97 8.18 1krfB1 TRP 52 HA 0.11 -0.06 0.42 -0.75 4.62 4.34 1krfB1 TRP 52 HB2 -0.28 0.03 0.09 -0.04 3.23 3.02 1krfB1 TRP 52 HB3 0.00 0.10 0.14 -0.04 3.23 3.43 1krfB1 TRP 52 HD1 -0.01 0.05 -0.20 -0.04 7.22 7.03 1krfB1 TRP 52 HE1 -0.13 0.01 -0.05 -0.04 10.20 9.98 1krfB1 TRP 52 HE3 -0.72 0.01 -0.04 -0.04 7.59 6.81 1krfB1 TRP 52 HZ2 -0.28 0.01 -0.05 -0.04 7.44 7.08 1krfB1 TRP 52 HZ3 -0.36 0.04 -0.08 -0.04 7.13 6.69 1krfB1 TRP 52 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.11 1krfB1 ASN 53 H 0.16 0.72 -0.13 -0.55 8.53 8.74 1krfB1 ASN 53 HA -0.04 -0.04 0.42 -0.75 4.76 4.34 1krfB1 ASN 53 HB2 0.03 0.19 0.18 -0.04 2.88 3.24 1krfB1 ASN 53 HB3 0.01 -0.06 0.02 -0.04 2.79 2.73 1krfB1 ASN 53 HD21 0.15 -0.10 -0.06 -0.04 7.03 6.97 1krfB1 ASN 53 HD22 0.13 0.02 -0.07 -0.04 7.74 7.78 1krfB1 GLY 54 H -0.09 0.57 -0.06 -0.55 8.43 8.31 1krfB1 GLY 54 HA2 0.05 -0.01 0.49 -0.51 4.01 4.02 1krfB1 GLY 54 HA3 -0.02 0.42 0.47 -0.51 4.01 4.37 1krfB1 TYR 55 H 0.03 0.66 -0.13 -0.55 8.29 8.30 1krfB1 TYR 55 HA -0.05 -0.07 0.39 -0.75 4.56 4.08 1krfB1 TYR 55 HB2 0.03 -0.04 0.08 -0.04 3.06 3.10 1krfB1 TYR 55 HB3 -0.48 0.17 0.19 -0.04 2.98 2.82 1krfB1 TYR 55 HD2 -0.87 0.03 -0.10 -0.04 7.15 6.17 1krfB1 TYR 55 HE2 -0.15 0.04 -0.29 -0.04 6.85 6.41 1krfB1 MET 56 H -0.58 0.76 -0.07 -0.55 8.47 8.03 1krfB1 MET 56 HA -0.75 -0.09 0.42 -0.75 4.52 3.35 1krfB1 MET 56 HB2 -0.92 0.01 0.12 -0.04 2.15 1.32 1krfB1 MET 56 HB3 -0.37 0.12 0.14 -0.04 2.03 1.89 1krfB1 MET 56 HG2 -0.19 -0.04 -0.03 -0.04 2.63 2.33 1krfB1 MET 56 HG3 -0.27 0.05 -0.15 -0.04 2.56 2.15 1krfB1 MET 56 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1krfB1 LYS 57 H -0.26 0.53 -0.20 -0.55 8.42 7.93 1krfB1 LYS 57 HA -0.26 0.03 0.45 -0.75 4.32 3.79 1krfB1 LYS 57 HB2 -0.26 -0.01 0.12 -0.04 1.87 1.68 1krfB1 LYS 57 HB3 -0.40 0.07 0.15 -0.04 1.79 1.56 1krfB1 LYS 57 HG2 -1.21 0.02 -0.15 -0.04 1.46 0.08 1krfB1 LYS 57 HG3 -0.39 -0.05 0.07 -0.04 1.46 1.04 1krfB1 LYS 57 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 1krfB1 LYS 57 HD3 -0.36 0.01 -0.03 -0.04 1.68 1.26 1krfB1 LYS 57 HE2 -0.38 0.01 -0.02 -0.04 2.99 2.56 1krfB1 LYS 57 HE3 -0.20 -0.03 -0.00 -0.04 2.99 2.72 1krfB1 TYR 58 H -0.06 0.31 -0.16 -0.55 8.29 7.83 1krfB1 TYR 58 HA -0.02 0.25 1.07 -0.75 4.56 5.11 1krfB1 TYR 58 HB2 -0.03 -0.04 -0.09 -0.04 3.06 2.86 1krfB1 TYR 58 HB3 -0.02 0.05 -0.18 -0.04 2.98 2.79 1krfB1 TYR 58 HD2 -0.04 0.10 0.05 -0.04 7.15 7.22 1krfB1 TYR 58 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.72 1krfB1 ALA 59 H -0.10 0.49 0.10 -0.55 8.40 8.34 1krfB1 ALA 59 HA 0.20 0.20 1.03 -0.75 4.34 5.02 1krfB1 ALA 59 HB3 0.23 -0.02 -0.13 -0.04 1.41 1.45 1krfB1 PHE 60 H -0.63 0.56 0.15 -0.55 8.34 7.87 1krfB1 PHE 60 HA -0.53 -0.10 0.34 -0.75 4.62 3.58 1krfB1 PHE 60 HB2 -1.08 -0.06 0.04 -0.04 3.15 2.01 1krfB1 PHE 60 HB3 -0.45 0.23 0.14 -0.04 3.06 2.93 1krfB1 PHE 60 HD2 -0.24 -0.01 -0.09 -0.04 7.28 6.90 1krfB1 PHE 60 HE2 -0.06 -0.03 -0.03 -0.04 7.38 7.22 1krfB1 PHE 60 HZ 0.07 0.02 0.02 -0.04 7.32 7.40 1krfB1 PRO 61 HA -0.93 -0.02 0.30 -0.51 4.44 3.28 1krfB1 PRO 61 HB2 -0.64 0.01 0.11 -0.04 2.28 1.72 1krfB1 PRO 61 HB3 -1.62 0.02 0.06 -0.04 2.02 0.45 1krfB1 PRO 61 HG2 -0.45 0.00 -0.04 -0.04 2.03 1.50 1krfB1 PRO 61 HG3 -0.36 0.03 0.04 -0.04 2.03 1.70 1krfB1 PRO 61 HD2 -0.43 0.11 0.36 -0.04 3.68 3.68 1krfB1 PRO 61 HD3 -0.50 0.10 -0.01 -0.04 3.65 3.21 1krfB1 HIS 62 H -0.16 0.82 0.07 -0.55 8.41 8.59 1krfB1 HIS 62 HA -0.09 0.07 0.47 -0.75 4.63 4.32 1krfB1 HIS 62 HB2 -0.01 0.14 0.06 -0.04 3.26 3.41 1krfB1 HIS 62 HB3 -0.02 -0.13 0.08 -0.04 3.20 3.09 1krfB1 HIS 62 HD2 -0.39 0.36 -0.01 -0.04 6.97 6.89 1krfB1 HIS 62 HE1 -0.26 -0.02 -0.02 -0.04 7.75 7.40 1krfB1 ASP 63 H 0.13 0.11 0.25 -0.55 8.40 8.34 1krfB1 ASP 63 HA 0.14 -0.26 0.49 -0.75 4.63 4.24 1krfB1 ASP 63 HB2 0.07 0.11 0.36 -0.04 2.71 3.20 1krfB1 ASP 63 HB3 0.08 -0.00 0.09 -0.04 2.70 2.82 1krfB1 GLU 64 H 0.15 0.55 0.08 -0.55 8.60 8.83 1krfB1 GLU 64 HA 0.06 0.14 0.50 -0.75 4.29 4.24 1krfB1 GLU 64 HB2 0.02 0.26 0.14 -0.04 2.09 2.47 1krfB1 GLU 64 HB3 -0.00 -0.03 -0.08 -0.04 1.99 1.84 1krfB1 GLU 64 HG2 0.05 -0.01 -0.20 -0.04 2.34 2.13 1krfB1 GLU 64 HG3 -0.00 0.04 -0.17 -0.04 2.34 2.17 1krfB1 LEU 65 H 0.12 0.18 0.14 -0.55 8.37 8.26 1krfB1 LEU 65 HA 0.16 0.35 0.72 -0.75 4.35 4.83 1krfB1 LEU 65 HB2 0.29 0.03 -0.01 -0.04 1.64 1.92 1krfB1 LEU 65 HB3 0.15 -0.05 0.06 -0.04 1.64 1.77 1krfB1 LEU 65 HG 0.02 -0.15 -0.77 -0.04 1.64 0.69 1krfB1 LEU 65 HD13 0.06 0.10 -0.20 -0.04 0.93 0.85 1krfB1 LEU 65 HD23 0.04 -0.03 -0.34 -0.04 0.89 0.53 1krfB1 THR 66 H 0.00 0.61 -0.15 -0.55 8.28 8.19 1krfB1 THR 66 HA -0.01 0.15 0.50 -0.75 4.39 4.27 1krfB1 THR 66 HB -0.05 -0.03 -0.01 -0.04 4.32 4.19 1krfB1 THR 66 HG23 -0.03 0.03 -0.29 -0.04 1.22 0.89 1krfB1 PRO 67 HA -0.07 0.08 0.21 -0.51 4.44 4.15 1krfB1 PRO 67 HB2 -0.03 0.05 -0.35 -0.04 2.28 1.91 1krfB1 PRO 67 HB3 -0.02 0.01 -0.14 -0.04 2.02 1.83 1krfB1 PRO 67 HG2 -0.00 0.02 -0.10 -0.04 2.03 1.91 1krfB1 PRO 67 HG3 0.00 0.32 -0.18 -0.04 2.03 2.14 1krfB1 PRO 67 HD2 -0.01 -0.03 -0.24 -0.04 3.68 3.37 1krfB1 PRO 67 HD3 -0.01 0.36 -0.15 -0.04 3.65 3.81 1krfB1 VAL 68 H -0.05 -0.04 -0.38 -0.55 8.24 7.22 1krfB1 VAL 68 HA -0.05 0.26 0.84 -0.75 4.13 4.43 1krfB1 VAL 68 HB -0.03 -0.12 -0.03 -0.04 2.12 1.90 1krfB1 VAL 68 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.79 1krfB1 VAL 68 HG23 0.00 0.02 -0.27 -0.04 0.95 0.67 1krfB1 SER 69 H -0.08 -0.04 -0.06 -0.55 8.46 7.73 1krfB1 SER 69 HA -0.10 0.22 0.62 -0.75 4.49 4.48 1krfB1 SER 69 HB2 -0.10 0.07 0.07 -0.04 3.95 3.95 1krfB1 SER 69 HB3 -0.08 -0.03 0.02 -0.04 3.93 3.81 1krfB1 ASN 70 H -0.18 0.09 -0.33 -0.55 8.53 7.57 1krfB1 ASN 70 HA -0.39 -0.01 0.21 -0.75 4.76 3.83 1krfB1 ASN 70 HB2 -0.48 0.19 0.00 -0.04 2.88 2.54 1krfB1 ASN 70 HB3 -1.73 0.01 0.14 -0.04 2.79 1.17 1krfB1 ASN 70 HD21 -0.17 -0.04 -0.11 -0.04 7.03 6.67 1krfB1 ASN 70 HD22 -0.24 0.04 -0.16 -0.04 7.74 7.34 1krfB1 GLY 71 H -0.13 0.04 -0.06 -0.55 8.43 7.73 1krfB1 GLY 71 HA2 -0.12 0.35 0.85 -0.51 4.01 4.59 1krfB1 GLY 71 HA3 -0.20 -0.05 0.29 -0.51 4.01 3.54 1krfB1 HIS 72 H -0.57 0.23 0.22 -0.55 8.41 7.75 1krfB1 HIS 72 HA -0.00 0.22 1.00 -0.75 4.63 5.10 1krfB1 HIS 72 HB2 -0.14 -0.10 0.14 -0.04 3.26 3.13 1krfB1 HIS 72 HB3 -0.03 0.22 0.05 -0.04 3.20 3.40 1krfB1 HIS 72 HD2 -0.05 0.27 0.05 -0.04 6.97 7.19 1krfB1 HIS 72 HE1 -0.26 -0.04 -0.00 -0.04 7.75 7.40 1krfB1 ALA 73 H 0.12 0.60 0.32 -0.55 8.40 8.89 1krfB1 ALA 73 HA 0.04 0.20 0.71 -0.75 4.34 4.53 1krfB1 ALA 73 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 1krfB1 ASP 74 H 0.02 0.29 0.04 -0.55 8.40 8.21 1krfB1 ASP 74 HA 0.05 -0.02 1.00 -0.75 4.63 4.90 1krfB1 ASP 74 HB2 0.01 0.15 0.16 -0.04 2.71 2.98 1krfB1 ASP 74 HB3 -0.03 -0.09 0.17 -0.04 2.70 2.70 1krfB1 SER 75 H 0.03 0.19 -0.04 -0.55 8.46 8.09 1krfB1 SER 75 HA 0.01 0.24 0.64 -0.75 4.49 4.62 1krfB1 SER 75 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 1krfB1 SER 75 HB3 0.02 0.04 0.04 -0.04 3.93 3.98 1krfB1 ARG 76 H 0.03 -0.06 -0.33 -0.55 8.46 7.54 1krfB1 ARG 76 HA 0.10 0.31 0.93 -0.75 4.34 4.92 1krfB1 ARG 76 HB2 0.17 -0.14 0.14 -0.04 1.90 2.03 1krfB1 ARG 76 HB3 0.36 0.10 0.16 -0.04 1.80 2.37 1krfB1 ARG 76 HG2 0.08 -0.01 -0.51 -0.04 1.67 1.18 1krfB1 ARG 76 HG3 0.06 -0.04 -0.06 -0.04 1.67 1.60 1krfB1 ARG 76 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.20 1krfB1 ARG 76 HD3 0.12 0.03 -0.04 -0.04 3.22 3.29 1krfB1 ASN 77 H -0.11 0.27 -0.20 -0.55 8.53 7.95 1krfB1 ASN 77 HA -0.35 0.06 0.30 -0.75 4.76 4.01 1krfB1 ASN 77 HB2 -0.79 0.16 -0.08 -0.04 2.88 2.14 1krfB1 ASN 77 HB3 -1.33 0.08 0.13 -0.04 2.79 1.63 1krfB1 ASN 77 HD21 0.11 -0.04 0.02 -0.04 7.03 7.08 1krfB1 ASN 77 HD22 0.15 -0.07 -0.36 -0.04 7.74 7.42 1krfB1 GLY 78 H -0.22 -0.16 -0.52 -0.55 8.43 6.99 1krfB1 GLY 78 HA2 -0.11 -0.15 0.37 -0.51 4.01 3.61 1krfB1 GLY 78 HA3 -0.28 0.22 0.48 -0.51 4.01 3.93 1krfB1 TRP 79 H -0.64 0.17 -0.25 -0.55 7.97 6.71 1krfB1 TRP 79 HA -0.08 0.37 0.95 -0.75 4.62 5.11 1krfB1 TRP 79 HB2 -0.40 0.02 0.13 -0.04 3.23 2.93 1krfB1 TRP 79 HB3 -0.43 0.06 0.02 -0.04 3.23 2.84 1krfB1 TRP 79 HD1 -1.07 -0.09 -0.10 -0.04 7.22 5.93 1krfB1 TRP 79 HE1 -0.48 -0.08 -0.04 -0.04 10.20 9.55 1krfB1 TRP 79 HE3 -0.33 0.02 -0.12 -0.04 7.59 7.12 1krfB1 TRP 79 HZ2 -0.03 -0.07 -0.08 -0.04 7.44 7.22 1krfB1 TRP 79 HZ3 -0.10 0.11 -0.18 -0.04 7.13 6.91 1krfB1 TRP 79 HH2 0.00 0.03 -0.29 -0.04 7.19 6.89 1krfB1 GLY 80 H 0.16 -0.11 -0.54 -0.55 8.43 7.39 1krfB1 GLY 80 HA2 0.15 0.15 -0.12 -0.51 4.01 3.68 1krfB1 GLY 80 HA3 0.17 0.21 0.42 -0.51 4.01 4.29 1krfB1 ALA 81 H 0.24 -0.05 0.11 -0.55 8.40 8.14 1krfB1 ALA 81 HA -0.08 0.12 0.33 -0.75 4.34 3.95 1krfB1 ALA 81 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1krfB1 SER 82 H -0.03 0.52 0.05 -0.55 8.46 8.45 1krfB1 SER 82 HA -0.04 -0.03 0.49 -0.75 4.49 4.16 1krfB1 SER 82 HB2 -0.84 0.09 0.04 -0.04 3.95 3.20 1krfB1 SER 82 HB3 -0.83 0.02 -0.00 -0.04 3.93 3.08 1krfB1 ALA 83 H 0.06 0.15 -0.32 -0.55 8.40 7.74 1krfB1 ALA 83 HA 0.46 0.07 0.39 -0.75 4.34 4.50 1krfB1 ALA 83 HB3 0.39 0.05 0.06 -0.04 1.41 1.88 1krfB1 VAL 84 H 0.20 0.50 -0.05 -0.55 8.24 8.33 1krfB1 VAL 84 HA 0.15 0.07 0.38 -0.75 4.13 3.97 1krfB1 VAL 84 HB 0.10 -0.03 0.04 -0.04 2.12 2.19 1krfB1 VAL 84 HG13 0.12 -0.00 -0.11 -0.04 0.97 0.93 1krfB1 VAL 84 HG23 0.40 0.04 0.02 -0.04 0.95 1.37 1krfB1 ASP 85 H 0.05 0.58 -0.13 -0.55 8.40 8.36 1krfB1 ASP 85 HA 0.25 0.08 0.41 -0.75 4.63 4.61 1krfB1 ASP 85 HB2 0.06 0.31 0.15 -0.04 2.71 3.19 1krfB1 ASP 85 HB3 0.18 0.02 -0.04 -0.04 2.70 2.81 1krfB1 ALA 86 H 0.10 0.36 -0.53 -0.55 8.40 7.77 1krfB1 ALA 86 HA 0.28 0.07 0.43 -0.75 4.34 4.37 1krfB1 ALA 86 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1krfB1 LEU 87 H 0.06 0.39 -0.16 -0.55 8.37 8.12 1krfB1 LEU 87 HA -0.07 -0.02 0.32 -0.75 4.35 3.83 1krfB1 LEU 87 HB2 0.04 0.09 0.16 -0.04 1.64 1.88 1krfB1 LEU 87 HB3 -0.00 0.06 0.11 -0.04 1.64 1.77 1krfB1 LEU 87 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1krfB1 LEU 87 HD13 0.03 0.02 -0.02 -0.04 0.93 0.91 1krfB1 LEU 87 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.66 1krfB1 SER 88 H 0.06 0.25 -0.22 -0.55 8.46 8.00 1krfB1 SER 88 HA -0.06 0.02 0.32 -0.75 4.49 4.03 1krfB1 SER 88 HB2 0.22 0.00 0.10 -0.04 3.95 4.23 1krfB1 SER 88 HB3 0.24 0.11 0.02 -0.04 3.93 4.26 1krfB1 THR 89 H 0.00 0.28 -0.38 -0.55 8.28 7.64 1krfB1 THR 89 HA -0.25 0.10 0.61 -0.75 4.39 4.09 1krfB1 THR 89 HB 0.08 0.04 0.07 -0.04 4.32 4.47 1krfB1 THR 89 HG23 -0.33 -0.03 -0.16 -0.04 1.22 0.66 1krfB1 ALA 90 H -0.17 0.64 0.01 -0.55 8.40 8.33 1krfB1 ALA 90 HA -0.57 0.02 0.37 -0.75 4.34 3.39 1krfB1 ALA 90 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.14 1krfB1 VAL 91 H -0.21 0.67 -0.15 -0.55 8.24 8.00 1krfB1 VAL 91 HA -0.16 -0.04 0.30 -0.75 4.13 3.47 1krfB1 VAL 91 HB -0.22 0.12 0.07 -0.04 2.12 2.05 1krfB1 VAL 91 HG13 -0.14 -0.00 -0.22 -0.04 0.97 0.56 1krfB1 VAL 91 HG23 -0.09 0.03 -0.01 -0.04 0.95 0.84 1krfB1 ILE 92 H -0.44 0.39 -0.20 -0.55 8.25 7.45 1krfB1 ILE 92 HA -1.16 0.02 0.33 -0.75 4.18 2.62 1krfB1 ILE 92 HB -0.50 0.09 0.13 -0.04 1.89 1.56 1krfB1 ILE 92 HG12 -2.11 -0.08 0.01 -0.04 1.49 -0.74 1krfB1 ILE 92 HG13 -0.71 0.16 0.12 -0.04 1.21 0.74 1krfB1 ILE 92 HG23 -0.50 -0.02 -0.11 -0.04 0.93 0.26 1krfB1 ILE 92 HD13 -0.62 -0.02 -0.02 -0.04 0.88 0.18 1krfB1 MET 93 H -0.41 0.32 -0.57 -0.55 8.47 7.26 1krfB1 MET 93 HA -0.37 0.11 0.63 -0.75 4.52 4.13 1krfB1 MET 93 HB2 -0.53 0.00 0.06 -0.04 2.15 1.64 1krfB1 MET 93 HB3 -0.49 -0.08 0.08 -0.04 2.03 1.49 1krfB1 MET 93 HG2 -1.46 -0.02 -0.07 -0.04 2.63 1.04 1krfB1 MET 93 HG3 -0.71 0.28 -0.02 -0.04 2.56 2.06 1krfB1 MET 93 HE3 -0.38 0.01 -0.16 -0.04 2.10 1.53 1krfB1 GLY 94 H -0.18 0.48 -0.36 -0.55 8.43 7.82 1krfB1 GLY 94 HA2 -0.05 0.06 0.31 -0.51 4.01 3.81 1krfB1 GLY 94 HA3 -0.02 0.05 0.45 -0.51 4.01 3.99 1krfB1 LYS 95 H -0.19 0.64 -0.07 -0.55 8.42 8.25 1krfB1 LYS 95 HA -0.08 0.17 0.82 -0.75 4.32 4.48 1krfB1 LYS 95 HB2 -0.23 0.02 0.16 -0.04 1.87 1.78 1krfB1 LYS 95 HB3 -0.14 -0.18 0.09 -0.04 1.79 1.52 1krfB1 LYS 95 HG2 -0.08 0.02 -0.06 -0.04 1.46 1.30 1krfB1 LYS 95 HG3 -0.19 0.15 -0.27 -0.04 1.46 1.11 1krfB1 LYS 95 HD2 -0.35 0.00 -0.03 -0.04 1.69 1.27 1krfB1 LYS 95 HD3 0.00 -0.08 -0.03 -0.04 1.68 1.53 1krfB1 LYS 95 HE2 -0.15 0.07 -0.02 -0.04 2.99 2.85 1krfB1 LYS 95 HE3 0.11 0.02 0.00 -0.04 2.99 3.08 1krfB1 ALA 96 H -0.06 0.42 -0.05 -0.55 8.40 8.17 1krfB1 ALA 96 HA -0.07 0.07 0.31 -0.75 4.34 3.90 1krfB1 ALA 96 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 1krfB1 ASP 97 H -0.05 0.18 -0.09 -0.55 8.40 7.90 1krfB1 ASP 97 HA -0.03 0.06 0.39 -0.75 4.63 4.30 1krfB1 ASP 97 HB2 -0.01 0.05 0.02 -0.04 2.71 2.73 1krfB1 ASP 97 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1krfB1 VAL 98 H -0.15 0.17 -0.40 -0.55 8.24 7.31 1krfB1 VAL 98 HA -0.31 0.08 0.48 -0.75 4.13 3.63 1krfB1 VAL 98 HB -0.35 0.15 0.06 -0.04 2.12 1.94 1krfB1 VAL 98 HG13 -1.34 -0.00 -0.13 -0.04 0.97 -0.54 1krfB1 VAL 98 HG23 -0.39 -0.00 -0.03 -0.04 0.95 0.48 1krfB1 VAL 99 H -0.16 0.49 -0.07 -0.55 8.24 7.95 1krfB1 VAL 99 HA -0.14 0.02 0.37 -0.75 4.13 3.63 1krfB1 VAL 99 HB -0.08 0.04 0.10 -0.04 2.12 2.14 1krfB1 VAL 99 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 1krfB1 VAL 99 HG23 -0.14 0.11 -0.21 -0.04 0.95 0.67 1krfB1 ASN 100 H -0.05 0.80 -0.10 -0.55 8.53 8.63 1krfB1 ASN 100 HA 0.01 0.01 0.43 -0.75 4.76 4.45 1krfB1 ASN 100 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 1krfB1 ASN 100 HB3 0.01 -0.04 -0.02 -0.04 2.79 2.70 1krfB1 ASN 100 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.91 1krfB1 ASN 100 HD22 -0.01 -0.01 -0.20 -0.04 7.74 7.48 1krfB1 ALA 101 H -0.01 0.49 -0.09 -0.55 8.40 8.25 1krfB1 ALA 101 HA 0.07 -0.01 0.37 -0.75 4.34 4.02 1krfB1 ALA 101 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1krfB1 ILE 102 H 0.02 0.40 -0.51 -0.55 8.25 7.61 1krfB1 ILE 102 HA 0.31 0.00 0.46 -0.75 4.18 4.20 1krfB1 ILE 102 HB 0.01 0.16 0.13 -0.04 1.89 2.15 1krfB1 ILE 102 HG12 0.35 -0.12 -0.00 -0.04 1.49 1.67 1krfB1 ILE 102 HG13 -0.13 0.20 0.05 -0.04 1.21 1.29 1krfB1 ILE 102 HG23 0.16 -0.04 -0.20 -0.04 0.93 0.81 1krfB1 ILE 102 HD13 -0.29 0.02 -0.05 -0.04 0.88 0.52 1krfB1 LEU 103 H 0.06 0.56 -0.00 -0.55 8.37 8.44 1krfB1 LEU 103 HA 0.09 0.00 0.32 -0.75 4.35 4.01 1krfB1 LEU 103 HB2 0.04 0.07 0.16 -0.04 1.64 1.87 1krfB1 LEU 103 HB3 0.05 -0.12 -0.04 -0.04 1.64 1.49 1krfB1 LEU 103 HG 0.02 0.31 0.06 -0.04 1.64 2.00 1krfB1 LEU 103 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.73 1krfB1 LEU 103 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1krfB1 GLU 104 H 0.11 0.59 -0.30 -0.55 8.60 8.45 1krfB1 GLU 104 HA 0.07 -0.02 0.39 -0.75 4.29 3.98 1krfB1 GLU 104 HB2 0.17 0.13 0.15 -0.04 2.09 2.49 1krfB1 GLU 104 HB3 0.11 -0.04 0.00 -0.04 1.99 2.03 1krfB1 GLU 104 HG2 0.07 0.30 -0.04 -0.04 2.34 2.64 1krfB1 GLU 104 HG3 0.08 -0.04 -0.04 -0.04 2.34 2.29 1krfB1 HIS 105 H 0.32 0.43 -0.05 -0.55 8.41 8.56 1krfB1 HIS 105 HA 0.09 -0.01 0.36 -0.75 4.63 4.32 1krfB1 HIS 105 HB2 0.38 -0.00 0.13 -0.04 3.26 3.73 1krfB1 HIS 105 HB3 0.31 0.11 0.19 -0.04 3.20 3.77 1krfB1 HIS 105 HD2 0.19 -0.01 -0.14 -0.04 6.97 6.97 1krfB1 HIS 105 HE1 -0.11 0.02 -0.12 -0.04 7.75 7.50 1krfB1 VAL 106 H 0.19 0.62 -0.19 -0.55 8.24 8.31 1krfB1 VAL 106 HA -0.02 -0.00 0.34 -0.75 4.13 3.69 1krfB1 VAL 106 HB 0.17 -0.02 0.04 -0.04 2.12 2.27 1krfB1 VAL 106 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1krfB1 VAL 106 HG23 0.12 -0.02 -0.00 -0.04 0.95 1.01 1krfB1 ALA 107 H 0.03 0.50 -0.49 -0.55 8.40 7.89 1krfB1 ALA 107 HA 0.01 0.02 0.56 -0.75 4.34 4.18 1krfB1 ALA 107 HB3 0.02 0.02 0.13 -0.04 1.41 1.55 1krfB1 ASP 108 H -0.07 0.34 -0.10 -0.55 8.40 8.02 1krfB1 ASP 108 HA -0.04 0.08 0.57 -0.75 4.63 4.49 1krfB1 ASP 108 HB2 -0.10 0.07 0.11 -0.04 2.71 2.75 1krfB1 ASP 108 HB3 -0.05 -0.07 0.17 -0.04 2.70 2.71 1krfB1 ILE 109 H -0.11 0.27 -0.68 -0.55 8.25 7.17 1krfB1 ILE 109 HA -0.20 0.09 0.73 -0.75 4.18 4.05 1krfB1 ILE 109 HB -0.17 0.10 0.08 -0.04 1.89 1.87 1krfB1 ILE 109 HG12 -0.49 -0.02 -0.07 -0.04 1.49 0.86 1krfB1 ILE 109 HG13 -0.45 0.30 0.00 -0.04 1.21 1.02 1krfB1 ILE 109 HG23 -1.04 -0.06 -0.15 -0.04 0.93 -0.36 1krfB1 ILE 109 HD13 -0.07 -0.03 -0.00 -0.04 0.88 0.74 1krfB1 ASP 110 H -0.08 0.21 0.11 -0.55 8.40 8.08 1krfB1 ASP 110 HA 0.00 0.21 0.85 -0.75 4.63 4.94 1krfB1 ASP 110 HB2 0.00 0.12 0.02 -0.04 2.71 2.81 1krfB1 ASP 110 HB3 0.05 0.02 0.28 -0.04 2.70 3.01 1krfB1 PHE 111 H 0.12 0.32 -0.08 -0.55 8.34 8.14 1krfB1 PHE 111 HA -1.41 0.07 0.30 -0.75 4.62 2.82 1krfB1 PHE 111 HB2 -0.36 0.06 -0.06 -0.04 3.15 2.75 1krfB1 PHE 111 HB3 -0.64 -0.02 0.14 -0.04 3.06 2.50 1krfB1 PHE 111 HD2 -0.74 0.01 -0.02 -0.04 7.28 6.49 1krfB1 PHE 111 HE2 -0.48 0.04 -0.01 -0.04 7.38 6.89 1krfB1 PHE 111 HZ -0.22 0.01 -0.03 -0.04 7.32 7.04 1krfB1 SER 112 H 0.09 0.06 -0.96 -0.55 8.46 7.10 1krfB1 SER 112 HA 0.17 0.21 0.86 -0.75 4.49 4.98 1krfB1 SER 112 HB2 0.11 0.04 0.08 -0.04 3.95 4.14 1krfB1 SER 112 HB3 0.08 -0.00 -0.08 -0.04 3.93 3.89 1krfB1 LYS 113 H 0.29 0.54 0.11 -0.55 8.42 8.81 1krfB1 LYS 113 HA 0.12 0.16 1.00 -0.75 4.32 4.84 1krfB1 LYS 113 HB2 0.08 -0.02 -0.02 -0.04 1.87 1.87 1krfB1 LYS 113 HB3 0.11 0.05 0.22 -0.04 1.79 2.13 1krfB1 LYS 113 HG2 0.02 -0.03 -0.24 -0.04 1.46 1.16 1krfB1 LYS 113 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 1krfB1 LYS 113 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1krfB1 LYS 113 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1krfB1 LYS 113 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 1krfB1 LYS 113 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1krfB1 THR 114 H 0.06 0.31 0.11 -0.55 8.28 8.21 1krfB1 THR 114 HA -0.24 0.15 0.67 -0.75 4.39 4.22 1krfB1 THR 114 HB -0.72 0.11 -0.17 -0.04 4.32 3.50 1krfB1 THR 114 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1krfB1 SER 115 H -0.15 0.16 0.14 -0.55 8.46 8.06 1krfB1 SER 115 HA -0.04 0.15 0.58 -0.75 4.49 4.43 1krfB1 SER 115 HB2 -0.07 -0.04 0.05 -0.04 3.95 3.85 1krfB1 SER 115 HB3 -0.04 0.02 0.12 -0.04 3.93 3.98 1krfB1 ASP 116 H -0.12 0.04 -0.16 -0.55 8.40 7.61 1krfB1 ASP 116 HA -0.03 0.23 0.99 -0.75 4.63 5.08 1krfB1 ASP 116 HB2 -0.09 -0.08 0.04 -0.04 2.71 2.54 1krfB1 ASP 116 HB3 -0.03 0.02 0.12 -0.04 2.70 2.78 1krfB1 THR 117 H 0.01 0.07 0.14 -0.55 8.28 7.95 1krfB1 THR 117 HA 0.06 0.12 0.52 -0.75 4.39 4.33 1krfB1 THR 117 HB 0.04 0.03 0.02 -0.04 4.32 4.36 1krfB1 THR 117 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1krfB1 VAL 118 H 0.11 0.72 0.39 -0.55 8.24 8.90 1krfB1 VAL 118 HA 0.11 0.16 1.08 -0.75 4.13 4.73 1krfB1 VAL 118 HB 0.24 -0.02 -0.02 -0.04 2.12 2.27 1krfB1 VAL 118 HG13 0.21 0.03 -0.13 -0.04 0.97 1.03 1krfB1 VAL 118 HG23 0.17 0.03 -0.08 -0.04 0.95 1.02 1krfB1 SER 119 H 0.15 0.14 0.14 -0.55 8.46 8.35 1krfB1 SER 119 HA 0.11 0.32 0.82 -0.75 4.49 4.98 1krfB1 SER 119 HB2 0.13 0.10 0.06 -0.04 3.95 4.20 1krfB1 SER 119 HB3 0.16 -0.03 0.19 -0.04 3.93 4.21 1krfB1 LEU 120 H 0.08 0.88 0.40 -0.55 8.37 9.18 1krfB1 LEU 120 HA 0.13 0.08 0.37 -0.75 4.35 4.18 1krfB1 LEU 120 HB2 -0.06 0.21 0.18 -0.04 1.64 1.92 1krfB1 LEU 120 HB3 -0.02 -0.11 0.15 -0.04 1.64 1.61 1krfB1 LEU 120 HG -0.04 -0.04 -0.19 -0.04 1.64 1.33 1krfB1 LEU 120 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.00 1krfB1 LEU 120 HD23 -0.62 0.03 -0.13 -0.04 0.89 0.13 1krfB1 PHE 121 H 0.23 0.05 -0.11 -0.55 8.34 7.96 1krfB1 PHE 121 HA 0.06 0.21 0.42 -0.75 4.62 4.56 1krfB1 PHE 121 HB2 -0.01 0.13 0.12 -0.04 3.15 3.35 1krfB1 PHE 121 HB3 0.03 -0.13 0.12 -0.04 3.06 3.04 1krfB1 PHE 121 HD2 0.01 0.07 -0.04 -0.04 7.28 7.27 1krfB1 PHE 121 HE2 -0.04 0.03 -0.09 -0.04 7.38 7.24 1krfB1 PHE 121 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1krfB1 GLU 122 H 0.21 0.07 -0.07 -0.55 8.60 8.26 1krfB1 GLU 122 HA -0.27 0.03 0.33 -0.75 4.29 3.63 1krfB1 GLU 122 HB2 0.15 0.04 0.11 -0.04 2.09 2.36 1krfB1 GLU 122 HB3 0.11 0.01 0.01 -0.04 1.99 2.08 1krfB1 GLU 122 HG2 0.28 -0.08 0.07 -0.04 2.34 2.57 1krfB1 GLU 122 HG3 0.16 0.06 0.05 -0.04 2.34 2.57 1krfB1 THR 123 H 0.18 0.59 -0.25 -0.55 8.28 8.25 1krfB1 THR 123 HA 0.48 -0.04 0.44 -0.75 4.39 4.52 1krfB1 THR 123 HB 0.24 0.14 0.04 -0.04 4.32 4.69 1krfB1 THR 123 HG23 0.27 -0.00 -0.03 -0.04 1.22 1.41 1krfB1 THR 124 H 0.15 0.43 -0.28 -0.55 8.28 8.04 1krfB1 THR 124 HA 0.19 0.01 0.56 -0.75 4.39 4.40 1krfB1 THR 124 HB 0.19 0.11 0.32 -0.04 4.32 4.90 1krfB1 THR 124 HG23 0.40 -0.03 -0.05 -0.04 1.22 1.49 1krfB1 ILE 125 H -0.09 0.61 0.10 -0.55 8.25 8.33 1krfB1 ILE 125 HA 0.10 0.02 0.38 -0.75 4.18 3.93 1krfB1 ILE 125 HB -0.03 -0.12 0.00 -0.04 1.89 1.70 1krfB1 ILE 125 HG12 -0.45 0.08 0.01 -0.04 1.49 1.08 1krfB1 ILE 125 HG13 -0.10 0.07 -0.31 -0.04 1.21 0.83 1krfB1 ILE 125 HG23 -0.30 0.05 0.04 -0.04 0.93 0.68 1krfB1 ILE 125 HD13 -0.38 -0.03 -0.13 -0.04 0.88 0.31 1krfB1 ARG 126 H 0.03 0.34 -0.37 -0.55 8.46 7.91 1krfB1 ARG 126 HA 0.14 0.19 0.83 -0.75 4.34 4.75 1krfB1 ARG 126 HB2 -0.15 0.00 0.15 -0.04 1.90 1.86 1krfB1 ARG 126 HB3 -0.14 -0.02 -0.00 -0.04 1.80 1.60 1krfB1 ARG 126 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.49 1krfB1 ARG 126 HG3 -0.02 0.19 0.07 -0.04 1.67 1.87 1krfB1 ARG 126 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1krfB1 ARG 126 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 1krfB1 TYR 127 H 0.13 0.19 0.07 -0.55 8.29 8.14 1krfB1 TYR 127 HA 0.07 0.08 0.45 -0.75 4.56 4.41 1krfB1 TYR 127 HB2 0.11 0.20 0.26 -0.04 3.06 3.58 1krfB1 TYR 127 HB3 0.12 0.05 -0.01 -0.04 2.98 3.10 1krfB1 TYR 127 HD2 0.24 0.02 0.03 -0.04 7.15 7.40 1krfB1 TYR 127 HE2 0.35 0.07 -0.23 -0.04 6.85 7.00 1krfB1 LEU 128 H 0.11 0.48 0.19 -0.55 8.37 8.60 1krfB1 LEU 128 HA -0.16 0.06 0.44 -0.75 4.35 3.93 1krfB1 LEU 128 HB2 -0.01 0.03 0.29 -0.04 1.64 1.90 1krfB1 LEU 128 HB3 -0.08 0.01 0.12 -0.04 1.64 1.65 1krfB1 LEU 128 HG -0.38 0.01 0.06 -0.04 1.64 1.28 1krfB1 LEU 128 HD13 -0.72 -0.02 -0.06 -0.04 0.93 0.09 1krfB1 LEU 128 HD23 -0.41 0.00 0.01 -0.04 0.89 0.45 1krfB1 ALA 129 H 0.02 0.59 -0.08 -0.55 8.40 8.38 1krfB1 ALA 129 HA -0.03 0.01 0.31 -0.75 4.34 3.88 1krfB1 ALA 129 HB3 0.13 0.03 -0.01 -0.04 1.41 1.53 1krfB1 GLY 130 H -0.15 0.26 -0.67 -0.55 8.43 7.32 1krfB1 GLY 130 HA2 -1.07 -0.04 0.31 -0.51 4.01 2.70 1krfB1 GLY 130 HA3 -0.35 0.17 0.27 -0.51 4.01 3.58 1krfB1 MET 131 H -0.08 0.61 -0.03 -0.55 8.47 8.42 1krfB1 MET 131 HA -0.02 0.02 0.51 -0.75 4.52 4.27 1krfB1 MET 131 HB2 -0.12 0.05 0.18 -0.04 2.15 2.22 1krfB1 MET 131 HB3 -0.07 0.01 0.07 -0.04 2.03 2.00 1krfB1 MET 131 HG2 0.05 -0.05 0.04 -0.04 2.63 2.63 1krfB1 MET 131 HG3 0.04 0.14 0.12 -0.04 2.56 2.82 1krfB1 MET 131 HE3 -0.38 -0.01 -0.17 -0.04 2.10 1.50 1krfB1 LEU 132 H -0.10 0.60 -0.03 -0.55 8.37 8.29 1krfB1 LEU 132 HA -0.03 0.01 0.34 -0.75 4.35 3.91 1krfB1 LEU 132 HB2 -0.08 0.09 0.11 -0.04 1.64 1.72 1krfB1 LEU 132 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 1krfB1 LEU 132 HG -0.12 -0.00 -0.03 -0.04 1.64 1.44 1krfB1 LEU 132 HD13 -0.22 0.04 0.01 -0.04 0.93 0.72 1krfB1 LEU 132 HD23 -0.16 -0.04 -0.08 -0.04 0.89 0.56 1krfB1 SER 133 H -0.05 0.73 -0.19 -0.55 8.46 8.41 1krfB1 SER 133 HA 0.08 0.10 0.39 -0.75 4.49 4.31 1krfB1 SER 133 HB2 0.05 -0.06 -0.12 -0.04 3.95 3.78 1krfB1 SER 133 HB3 -0.07 0.06 0.11 -0.04 3.93 3.99 1krfB1 GLY 134 H -0.03 0.56 -0.13 -0.55 8.43 8.30 1krfB1 GLY 134 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.76 1krfB1 GLY 134 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1krfB1 TYR 135 H 0.14 0.56 -0.35 -0.55 8.29 8.10 1krfB1 TYR 135 HA 0.00 -0.01 0.41 -0.75 4.56 4.21 1krfB1 TYR 135 HB2 -0.03 -0.02 0.06 -0.04 3.06 3.02 1krfB1 TYR 135 HB3 -0.02 0.15 0.21 -0.04 2.98 3.28 1krfB1 TYR 135 HD2 -0.02 0.15 0.01 -0.04 7.15 7.25 1krfB1 TYR 135 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.70 1krfB1 ASP 136 H 0.17 0.67 0.12 -0.55 8.40 8.82 1krfB1 ASP 136 HA -0.04 0.00 0.34 -0.75 4.63 4.18 1krfB1 ASP 136 HB2 0.17 0.16 0.20 -0.04 2.71 3.20 1krfB1 ASP 136 HB3 0.09 -0.04 0.04 -0.04 2.70 2.75 1krfB1 LEU 137 H 0.10 0.58 -0.43 -0.55 8.37 8.07 1krfB1 LEU 137 HA 0.22 -0.01 0.46 -0.75 4.35 4.27 1krfB1 LEU 137 HB2 0.02 0.16 0.13 -0.04 1.64 1.91 1krfB1 LEU 137 HB3 0.00 -0.08 -0.09 -0.04 1.64 1.43 1krfB1 LEU 137 HG -0.14 -0.03 -0.03 -0.04 1.64 1.41 1krfB1 LEU 137 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.76 1krfB1 LEU 137 HD23 0.11 0.03 -0.05 -0.04 0.89 0.95 1krfB1 LEU 138 H -0.01 0.69 0.07 -0.55 8.37 8.58 1krfB1 LEU 138 HA 0.01 0.06 0.18 -0.75 4.35 3.84 1krfB1 LEU 138 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 1krfB1 LEU 138 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 1krfB1 LEU 138 HG -0.01 0.12 0.07 -0.04 1.64 1.78 1krfB1 LEU 138 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1krfB1 LEU 138 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1krfB1 GLN 139 H -0.12 0.39 -0.51 -0.55 8.47 7.68 1krfB1 GLN 139 HA -0.13 0.08 0.66 -0.75 4.36 4.21 1krfB1 GLN 139 HB2 -0.65 0.15 0.00 -0.04 2.15 1.61 1krfB1 GLN 139 HB3 -0.27 0.02 -0.07 -0.04 2.02 1.65 1krfB1 GLN 139 HG2 -0.40 -0.05 -0.02 -0.04 2.40 1.89 1krfB1 GLN 139 HG3 -0.16 -0.01 0.10 -0.04 2.39 2.28 1krfB1 GLN 139 HE21 -0.09 -0.08 -0.09 -0.04 6.97 6.66 1krfB1 GLN 139 HE22 -0.96 0.01 -0.08 -0.04 7.69 6.62 1krfB1 GLY 140 H 0.03 0.23 -0.46 -0.55 8.43 7.68 1krfB1 GLY 140 HA2 0.01 0.17 0.92 -0.51 4.01 4.61 1krfB1 GLY 140 HA3 0.08 0.08 0.37 -0.51 4.01 4.03 1krfB1 PRO 141 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1krfB1 PRO 141 HB2 -0.05 0.00 0.02 -0.04 2.28 2.21 1krfB1 PRO 141 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.05 1krfB1 PRO 141 HG2 0.29 0.04 0.16 -0.04 2.03 2.48 1krfB1 PRO 141 HG3 0.12 0.01 0.04 -0.04 2.03 2.15 1krfB1 PRO 141 HD2 0.29 0.34 0.34 -0.04 3.68 4.60 1krfB1 PRO 141 HD3 0.35 0.10 0.18 -0.04 3.65 4.24 1krfB1 ALA 142 H 0.17 0.60 -0.14 -0.55 8.40 8.49 1krfB1 ALA 142 HA 0.16 0.16 0.67 -0.75 4.34 4.57 1krfB1 ALA 142 HB3 0.16 -0.01 -0.15 -0.04 1.41 1.36 1krfB1 LYS 143 H 0.05 0.51 -0.61 -0.55 8.42 7.81 1krfB1 LYS 143 HA 0.00 0.39 0.27 -0.75 4.32 4.23 1krfB1 LYS 143 HB2 0.01 0.28 -0.04 -0.04 1.87 2.07 1krfB1 LYS 143 HB3 0.01 -0.11 0.01 -0.04 1.79 1.65 1krfB1 LYS 143 HG2 -0.00 -0.09 -0.15 -0.04 1.46 1.17 1krfB1 LYS 143 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1krfB1 LYS 143 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1krfB1 LYS 143 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.53 1krfB1 LYS 143 HE2 -0.02 0.15 0.02 -0.04 2.99 3.10 1krfB1 LYS 143 HE3 -0.00 0.12 -0.01 -0.04 2.99 3.06 1krfB1 ASN 144 H 0.02 0.13 -0.38 -0.55 8.53 7.76 1krfB1 ASN 144 HA 0.01 0.14 0.74 -0.75 4.76 4.89 1krfB1 ASN 144 HB2 0.02 0.01 0.17 -0.04 2.88 3.03 1krfB1 ASN 144 HB3 0.01 -0.03 0.08 -0.04 2.79 2.80 1krfB1 ASN 144 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 1krfB1 ASN 144 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1krfB1 LEU 145 H 0.01 0.23 0.02 -0.55 8.37 8.08 1krfB1 LEU 145 HA 0.01 0.10 0.70 -0.75 4.35 4.40 1krfB1 LEU 145 HB2 0.03 0.09 -0.20 -0.04 1.64 1.51 1krfB1 LEU 145 HB3 0.01 0.10 -0.01 -0.04 1.64 1.70 1krfB1 LEU 145 HG -0.02 -0.12 -0.24 -0.04 1.64 1.22 1krfB1 LEU 145 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 1krfB1 LEU 145 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1krfB1 VAL 146 H -0.00 0.29 0.18 -0.55 8.24 8.16 1krfB1 VAL 146 HA -0.00 0.10 0.94 -0.75 4.13 4.41 1krfB1 VAL 146 HB -0.00 0.12 0.04 -0.04 2.12 2.24 1krfB1 VAL 146 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1krfB1 VAL 146 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.76 1krfB1 ASP 147 H 0.00 0.05 0.12 -0.55 8.40 8.02 1krfB1 ASP 147 HA 0.00 0.19 0.57 -0.75 4.63 4.64 1krfB1 ASP 147 HB2 0.01 -0.15 0.20 -0.04 2.71 2.72 1krfB1 ASP 147 HB3 0.01 0.02 0.02 -0.04 2.70 2.70 1krfB1 ASN 148 H 0.01 0.04 0.09 -0.55 8.53 8.12 1krfB1 ASN 148 HA 0.01 0.01 0.41 -0.75 4.76 4.44 1krfB1 ASN 148 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 1krfB1 ASN 148 HB3 0.02 0.01 0.10 -0.04 2.79 2.87 1krfB1 ASN 148 HD21 0.02 0.05 0.01 -0.04 7.03 7.06 1krfB1 ASN 148 HD22 0.02 0.06 0.03 -0.04 7.74 7.80 1krfB1 GLN 149 H 0.01 0.11 0.26 -0.55 8.47 8.31 1krfB1 GLN 149 HA 0.02 0.24 0.67 -0.75 4.36 4.54 1krfB1 GLN 149 HB2 0.01 0.16 0.14 -0.04 2.15 2.42 1krfB1 GLN 149 HB3 0.02 -0.06 0.14 -0.04 2.02 2.06 1krfB1 GLN 149 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1krfB1 GLN 149 HG3 0.03 -0.08 -0.12 -0.04 2.39 2.18 1krfB1 GLN 149 HE21 -0.01 0.10 0.01 -0.04 6.97 7.03 1krfB1 GLN 149 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.64 1krfB1 ASP 150 H 0.02 0.07 0.07 -0.55 8.40 8.00 1krfB1 ASP 150 HA 0.02 0.11 0.38 -0.75 4.63 4.39 1krfB1 ASP 150 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 1krfB1 ASP 150 HB3 0.02 0.08 -0.01 -0.04 2.70 2.74 1krfB1 LEU 151 H 0.03 0.05 -0.45 -0.55 8.37 7.45 1krfB1 LEU 151 HA 0.03 0.13 0.38 -0.75 4.35 4.13 1krfB1 LEU 151 HB2 0.03 0.09 -0.03 -0.04 1.64 1.69 1krfB1 LEU 151 HB3 0.04 0.05 -0.08 -0.04 1.64 1.61 1krfB1 LEU 151 HG 0.03 -0.14 -0.05 -0.04 1.64 1.44 1krfB1 LEU 151 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1krfB1 LEU 151 HD23 0.03 0.04 -0.15 -0.04 0.89 0.78 1krfB1 ILE 152 H 0.04 0.21 -0.22 -0.55 8.25 7.73 1krfB1 ILE 152 HA 0.09 0.04 0.33 -0.75 4.18 3.88 1krfB1 ILE 152 HB 0.05 0.11 0.13 -0.04 1.89 2.14 1krfB1 ILE 152 HG12 0.02 -0.05 -0.00 -0.04 1.49 1.42 1krfB1 ILE 152 HG13 0.02 0.02 0.07 -0.04 1.21 1.28 1krfB1 ILE 152 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1krfB1 ILE 152 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1krfB1 ASP 153 H 0.08 0.47 -0.27 -0.55 8.40 8.13 1krfB1 ASP 153 HA 0.19 0.07 0.51 -0.75 4.63 4.64 1krfB1 ASP 153 HB2 0.04 0.07 0.09 -0.04 2.71 2.86 1krfB1 ASP 153 HB3 0.04 -0.04 0.05 -0.04 2.70 2.70 1krfB1 GLY 154 H 0.03 0.44 -0.23 -0.55 8.43 8.12 1krfB1 GLY 154 HA2 -0.03 -0.03 0.45 -0.51 4.01 3.89 1krfB1 GLY 154 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 1krfB1 LEU 155 H 0.03 0.39 -0.52 -0.55 8.37 7.73 1krfB1 LEU 155 HA -0.04 0.02 0.39 -0.75 4.35 3.96 1krfB1 LEU 155 HB2 0.11 0.21 0.11 -0.04 1.64 2.03 1krfB1 LEU 155 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1krfB1 LEU 155 HG 0.07 0.17 0.06 -0.04 1.64 1.90 1krfB1 LEU 155 HD13 0.10 0.01 -0.08 -0.04 0.93 0.92 1krfB1 LEU 155 HD23 0.04 -0.04 -0.03 -0.04 0.89 0.83 1krfB1 LEU 156 H -0.23 0.34 -0.17 -0.55 8.37 7.77 1krfB1 LEU 156 HA -0.38 0.03 0.47 -0.75 4.35 3.71 1krfB1 LEU 156 HB2 -1.18 0.03 0.11 -0.04 1.64 0.55 1krfB1 LEU 156 HB3 -0.37 0.13 0.12 -0.04 1.64 1.48 1krfB1 LEU 156 HG -0.26 -0.04 -0.09 -0.04 1.64 1.20 1krfB1 LEU 156 HD13 -0.38 -0.02 0.02 -0.04 0.93 0.51 1krfB1 LEU 156 HD23 -0.31 0.05 -0.00 -0.04 0.89 0.58 1krfB1 ASP 157 H -0.15 0.40 -0.19 -0.55 8.40 7.92 1krfB1 ASP 157 HA -0.13 0.04 0.49 -0.75 4.63 4.28 1krfB1 ASP 157 HB2 -0.08 0.10 0.21 -0.04 2.71 2.90 1krfB1 ASP 157 HB3 -0.08 -0.03 0.03 -0.04 2.70 2.58 1krfB1 GLN 158 H -0.15 0.78 0.01 -0.55 8.47 8.57 1krfB1 GLN 158 HA -0.25 0.01 0.47 -0.75 4.36 3.84 1krfB1 GLN 158 HB2 -0.14 0.11 0.17 -0.04 2.15 2.25 1krfB1 GLN 158 HB3 -0.30 -0.09 0.03 -0.04 2.02 1.62 1krfB1 GLN 158 HG2 -0.05 -0.03 0.13 -0.04 2.40 2.41 1krfB1 GLN 158 HG3 0.03 0.15 0.06 -0.04 2.39 2.59 1krfB1 GLN 158 HE21 0.10 0.48 0.20 -0.04 6.97 7.72 1krfB1 GLN 158 HE22 0.07 0.46 0.29 -0.04 7.69 8.47 1krfB1 SER 159 H -0.29 0.47 -0.33 -0.55 8.46 7.76 1krfB1 SER 159 HA -0.46 -0.02 0.43 -0.75 4.49 3.69 1krfB1 SER 159 HB2 -0.32 0.14 0.15 -0.04 3.95 3.88 1krfB1 SER 159 HB3 -0.35 -0.10 0.05 -0.04 3.93 3.49 1krfB1 ARG 160 H -0.30 0.46 -0.30 -0.55 8.46 7.76 1krfB1 ARG 160 HA -0.48 -0.02 0.52 -0.75 4.34 3.61 1krfB1 ARG 160 HB2 -0.20 0.10 0.15 -0.04 1.90 1.91 1krfB1 ARG 160 HB3 -0.15 0.15 0.16 -0.04 1.80 1.91 1krfB1 ARG 160 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1krfB1 ARG 160 HG3 -0.02 -0.09 0.05 -0.04 1.67 1.57 1krfB1 ARG 160 HD2 -0.01 0.05 0.02 -0.04 3.22 3.25 1krfB1 ARG 160 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1krfB1 ASN 161 H -0.26 0.59 -0.03 -0.55 8.53 8.28 1krfB1 ASN 161 HA -0.11 0.01 0.38 -0.75 4.76 4.29 1krfB1 ASN 161 HB2 -0.28 0.10 0.15 -0.04 2.88 2.81 1krfB1 ASN 161 HB3 -0.10 -0.07 0.05 -0.04 2.79 2.62 1krfB1 ASN 161 HD21 -0.08 -0.06 -0.16 -0.04 7.03 6.70 1krfB1 ASN 161 HD22 -0.11 -0.02 -0.03 -0.04 7.74 7.53 1krfB1 LEU 162 H -0.52 0.48 -0.44 -0.55 8.37 7.35 1krfB1 LEU 162 HA -0.31 0.07 0.49 -0.75 4.35 3.84 1krfB1 LEU 162 HB2 -1.27 0.05 0.09 -0.04 1.64 0.47 1krfB1 LEU 162 HB3 -0.59 0.18 0.19 -0.04 1.64 1.37 1krfB1 LEU 162 HG -0.22 -0.04 -0.25 -0.04 1.64 1.10 1krfB1 LEU 162 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.81 1krfB1 LEU 162 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.56 1krfB1 ALA 163 H -0.47 0.57 0.05 -0.55 8.40 8.01 1krfB1 ALA 163 HA -0.30 -0.04 0.43 -0.75 4.34 3.67 1krfB1 ALA 163 HB3 -1.04 0.02 0.14 -0.04 1.41 0.49 1krfB1 ASP 164 H -0.13 0.48 -0.52 -0.55 8.40 7.68 1krfB1 ASP 164 HA 0.17 -0.00 0.49 -0.75 4.63 4.53 1krfB1 ASP 164 HB2 -0.01 0.16 0.11 -0.04 2.71 2.93 1krfB1 ASP 164 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.68 1krfB1 VAL 165 H 0.02 0.39 -0.14 -0.55 8.24 7.97 1krfB1 VAL 165 HA 0.20 0.12 0.63 -0.75 4.13 4.32 1krfB1 VAL 165 HB 0.20 -0.03 0.15 -0.04 2.12 2.40 1krfB1 VAL 165 HG13 0.07 0.07 -0.00 -0.04 0.97 1.07 1krfB1 VAL 165 HG23 0.06 0.12 0.08 -0.04 0.95 1.17 1krfB1 LEU 166 H 0.11 0.28 -0.24 -0.55 8.37 7.98 1krfB1 LEU 166 HA -0.16 0.13 0.73 -0.75 4.35 4.30 1krfB1 LEU 166 HB2 0.32 0.05 0.08 -0.04 1.64 2.04 1krfB1 LEU 166 HB3 0.16 -0.09 -0.01 -0.04 1.64 1.67 1krfB1 LEU 166 HG 0.08 0.23 -0.01 -0.04 1.64 1.90 1krfB1 LEU 166 HD13 0.19 -0.04 -0.11 -0.04 0.93 0.93 1krfB1 LEU 166 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.87 1krfB1 LYS 167 H 0.31 0.57 -0.01 -0.55 8.42 8.73 1krfB1 LYS 167 HA 0.49 -0.03 0.30 -0.75 4.32 4.33 1krfB1 LYS 167 HB2 0.31 -0.05 0.01 -0.04 1.87 2.10 1krfB1 LYS 167 HB3 0.61 0.04 0.15 -0.04 1.79 2.55 1krfB1 LYS 167 HG2 0.24 0.14 0.11 -0.04 1.46 1.91 1krfB1 LYS 167 HG3 0.21 -0.02 -0.06 -0.04 1.46 1.55 1krfB1 LYS 167 HD2 0.19 -0.08 -0.05 -0.04 1.69 1.71 1krfB1 LYS 167 HD3 0.40 -0.03 -0.06 -0.04 1.68 1.95 1krfB1 LYS 167 HE2 0.13 -0.08 -0.01 -0.04 2.99 2.99 1krfB1 LYS 167 HE3 0.16 0.03 0.16 -0.04 2.99 3.31 1krfB1 PHE 168 H 0.13 0.24 -0.44 -0.55 8.34 7.72 1krfB1 PHE 168 HA 0.07 0.03 0.33 -0.75 4.62 4.29 1krfB1 PHE 168 HB2 -0.09 0.02 0.09 -0.04 3.15 3.13 1krfB1 PHE 168 HB3 -0.09 0.03 0.06 -0.04 3.06 3.01 1krfB1 PHE 168 HD2 -0.02 0.03 -0.25 -0.04 7.28 7.00 1krfB1 PHE 168 HE2 0.09 0.06 -0.03 -0.04 7.38 7.46 1krfB1 PHE 168 HZ 0.12 -0.24 -0.38 -0.04 7.32 6.78 1krfB1 ALA 169 H -0.51 0.62 -0.46 -0.55 8.40 7.50 1krfB1 ALA 169 HA -0.06 0.02 0.35 -0.75 4.34 3.90 1krfB1 ALA 169 HB3 -0.38 -0.00 0.07 -0.04 1.41 1.05 1krfB1 PHE 170 H 0.19 0.72 -0.19 -0.55 8.34 8.51 1krfB1 PHE 170 HA -0.04 0.06 0.45 -0.75 4.62 4.34 1krfB1 PHE 170 HB2 -0.03 0.08 0.05 -0.04 3.15 3.21 1krfB1 PHE 170 HB3 -0.04 0.04 0.11 -0.04 3.06 3.13 1krfB1 PHE 170 HD2 -0.17 0.24 0.08 -0.04 7.28 7.39 1krfB1 PHE 170 HE2 -0.94 -0.03 -0.06 -0.04 7.38 6.32 1krfB1 PHE 170 HZ -1.12 -0.09 -0.07 -0.04 7.32 6.00 1krfB1 ASP 171 H 0.19 0.48 -0.49 -0.55 8.40 8.04 1krfB1 ASP 171 HA 0.13 0.03 0.43 -0.75 4.63 4.46 1krfB1 ASP 171 HB2 0.18 -0.04 0.19 -0.04 2.71 3.00 1krfB1 ASP 171 HB3 0.16 0.02 0.26 -0.04 2.70 3.09 1krfB1 THR 172 H 0.11 0.48 0.24 -0.55 8.28 8.55 1krfB1 THR 172 HA 0.13 0.16 0.81 -0.75 4.39 4.73 1krfB1 THR 172 HB -0.01 0.03 0.13 -0.04 4.32 4.42 1krfB1 THR 172 HG23 0.12 0.02 -0.41 -0.04 1.22 0.91 1krfB1 PRO 173 HA 0.03 0.06 0.49 -0.51 4.44 4.51 1krfB1 PRO 173 HB2 -0.03 0.12 0.21 -0.04 2.28 2.54 1krfB1 PRO 173 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 1krfB1 PRO 173 HG2 0.01 -0.04 0.09 -0.04 2.03 2.06 1krfB1 PRO 173 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1krfB1 PRO 173 HD2 -0.01 0.24 0.23 -0.04 3.68 4.09 1krfB1 PRO 173 HD3 0.07 0.11 0.20 -0.04 3.65 4.00 1krfB1 SER 174 H -0.06 0.18 -0.06 -0.55 8.46 7.98 1krfB1 SER 174 HA 0.03 0.23 0.88 -0.75 4.49 4.88 1krfB1 SER 174 HB2 -0.55 0.02 -0.10 -0.04 3.95 3.27 1krfB1 SER 174 HB3 -0.21 0.28 -0.47 -0.04 3.93 3.49 1krfB1 GLY 175 H 0.02 0.07 -0.24 -0.55 8.43 7.73 1krfB1 GLY 175 HA2 0.12 0.13 0.32 -0.51 4.01 4.07 1krfB1 GLY 175 HA3 0.16 0.17 0.73 -0.51 4.01 4.57 1krfB1 VAL 176 H -0.08 0.06 -0.43 -0.55 8.24 7.24 1krfB1 VAL 176 HA -0.04 0.05 0.43 -0.75 4.13 3.82 1krfB1 VAL 176 HB -0.25 -0.03 0.02 -0.04 2.12 1.81 1krfB1 VAL 176 HG13 -0.23 0.01 -0.21 -0.04 0.97 0.50 1krfB1 VAL 176 HG23 -0.27 0.02 -0.09 -0.04 0.95 0.57 1krfB1 PRO 177 HA -0.17 0.31 0.44 -0.51 4.44 4.51 1krfB1 PRO 177 HB2 -0.62 -0.02 -0.24 -0.04 2.28 1.36 1krfB1 PRO 177 HB3 -1.11 0.02 -0.24 -0.04 2.02 0.65 1krfB1 PRO 177 HG2 -0.39 -0.11 -0.17 -0.04 2.03 1.32 1krfB1 PRO 177 HG3 -0.94 -0.01 -0.05 -0.04 2.03 0.99 1krfB1 PRO 177 HD2 -0.15 -0.01 0.17 -0.04 3.68 3.65 1krfB1 PRO 177 HD3 -0.03 0.35 0.29 -0.04 3.65 4.22 1krfB1 TYR 178 H 0.05 0.48 0.14 -0.55 8.29 8.41 1krfB1 TYR 178 HA -0.10 0.07 0.70 -0.75 4.56 4.48 1krfB1 TYR 178 HB2 -0.04 0.09 0.11 -0.04 3.06 3.18 1krfB1 TYR 178 HB3 -0.02 -0.15 0.01 -0.04 2.98 2.78 1krfB1 TYR 178 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.11 1krfB1 TYR 178 HE2 -0.00 0.08 -0.05 -0.04 6.85 6.85 1krfB1 ASN 179 H -0.03 0.14 0.12 -0.55 8.53 8.21 1krfB1 ASN 179 HA -0.04 0.10 0.49 -0.75 4.76 4.56 1krfB1 ASN 179 HB2 -0.06 0.11 0.10 -0.04 2.88 2.99 1krfB1 ASN 179 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.90 1krfB1 ASN 179 HD21 0.13 -0.10 0.03 -0.04 7.03 7.04 1krfB1 ASN 179 HD22 0.03 0.09 0.00 -0.04 7.74 7.83 1krfB1 ASN 180 H 0.07 0.06 0.04 -0.55 8.53 8.15 1krfB1 ASN 180 HA 0.07 0.30 0.89 -0.75 4.76 5.27 1krfB1 ASN 180 HB2 0.06 -0.08 0.22 -0.04 2.88 3.04 1krfB1 ASN 180 HB3 0.06 0.07 0.00 -0.04 2.79 2.88 1krfB1 ASN 180 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.96 1krfB1 ASN 180 HD22 0.07 0.08 -0.13 -0.04 7.74 7.72 1krfB1 ILE 181 H 0.09 0.66 0.37 -0.55 8.25 8.82 1krfB1 ILE 181 HA 0.10 0.18 1.08 -0.75 4.18 4.79 1krfB1 ILE 181 HB 0.35 0.08 -0.01 -0.04 1.89 2.26 1krfB1 ILE 181 HG12 0.04 0.07 0.03 -0.04 1.49 1.59 1krfB1 ILE 181 HG13 0.13 -0.16 -0.12 -0.04 1.21 1.02 1krfB1 ILE 181 HG23 0.04 -0.00 -0.28 -0.04 0.93 0.65 1krfB1 ILE 181 HD13 -0.33 0.02 -0.02 -0.04 0.88 0.51 1krfB1 ASN 182 H 0.21 0.78 0.10 -0.55 8.53 9.07 1krfB1 ASN 182 HA 0.12 0.14 0.87 -0.75 4.76 5.14 1krfB1 ASN 182 HB2 0.05 0.06 -0.08 -0.04 2.88 2.88 1krfB1 ASN 182 HB3 0.05 -0.11 0.22 -0.04 2.79 2.91 1krfB1 ASN 182 HD21 0.00 0.08 -0.01 -0.04 7.03 7.06 1krfB1 ASN 182 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 1krfB1 ILE 183 H 0.25 0.22 0.01 -0.55 8.25 8.18 1krfB1 ILE 183 HA 0.70 0.14 0.33 -0.75 4.18 4.59 1krfB1 ILE 183 HB 0.35 0.13 0.11 -0.04 1.89 2.44 1krfB1 ILE 183 HG12 0.22 -0.11 0.02 -0.04 1.49 1.58 1krfB1 ILE 183 HG13 0.20 0.10 -0.26 -0.04 1.21 1.22 1krfB1 ILE 183 HG23 0.28 0.01 -0.02 -0.04 0.93 1.15 1krfB1 ILE 183 HD13 0.37 -0.01 -0.18 -0.04 0.88 1.02 1krfB1 THR 184 H 0.10 -0.10 -0.54 -0.55 8.28 7.19 1krfB1 THR 184 HA 0.01 0.24 0.70 -0.75 4.39 4.59 1krfB1 THR 184 HB 0.00 -0.11 0.08 -0.04 4.32 4.25 1krfB1 THR 184 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1krfB1 SER 185 H -0.05 -0.00 0.08 -0.55 8.46 7.94 1krfB1 SER 185 HA -0.25 0.24 0.78 -0.75 4.49 4.50 1krfB1 SER 185 HB2 -0.09 0.05 0.13 -0.04 3.95 4.00 1krfB1 SER 185 HB3 -0.07 0.00 0.07 -0.04 3.93 3.89 1krfB1 HIS 186 H -0.09 0.58 0.04 -0.55 8.41 8.38 1krfB1 HIS 186 HA -1.09 0.01 0.24 -0.75 4.63 3.04 1krfB1 HIS 186 HB2 -0.30 0.28 0.27 -0.04 3.26 3.47 1krfB1 HIS 186 HB3 -0.65 -0.05 0.16 -0.04 3.20 2.63 1krfB1 HIS 186 HD2 -0.54 0.05 -0.11 -0.04 6.97 6.33 1krfB1 HIS 186 HE1 -0.08 -0.05 -0.02 -0.04 7.75 7.56 1krfB1 GLY 187 H -0.04 -0.12 -0.32 -0.55 8.43 7.41 1krfB1 GLY 187 HA2 -0.06 0.17 0.49 -0.51 4.01 4.10 1krfB1 GLY 187 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.73 1krfB1 ASN 188 H -0.09 0.21 0.19 -0.55 8.53 8.28 1krfB1 ASN 188 HA -0.01 0.17 0.98 -0.75 4.76 5.15 1krfB1 ASN 188 HB2 -0.32 -0.14 0.21 -0.04 2.88 2.58 1krfB1 ASN 188 HB3 -0.42 0.18 -0.10 -0.04 2.79 2.40 1krfB1 ASN 188 HD21 -0.49 0.04 0.00 -0.04 7.03 6.54 1krfB1 ASN 188 HD22 -0.71 0.15 -0.04 -0.04 7.74 7.09 1krfB1 ASP 189 H 0.05 0.44 0.30 -0.55 8.40 8.64 1krfB1 ASP 189 HA 0.03 0.07 0.39 -0.75 4.63 4.38 1krfB1 ASP 189 HB2 0.07 0.07 0.26 -0.04 2.71 3.07 1krfB1 ASP 189 HB3 0.13 -0.12 0.21 -0.04 2.70 2.88 1krfB1 GLY 190 H 0.07 0.07 -0.28 -0.55 8.43 7.75 1krfB1 GLY 190 HA2 0.07 0.06 0.26 -0.51 4.01 3.89 1krfB1 GLY 190 HA3 0.04 0.16 0.63 -0.51 4.01 4.33 1krfB1 ALA 191 H 0.15 -0.12 -0.22 -0.55 8.40 7.67 1krfB1 ALA 191 HA 0.02 0.07 0.42 -0.75 4.34 4.10 1krfB1 ALA 191 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 1krfB1 THR 192 H -0.03 0.07 0.23 -0.55 8.28 8.00 1krfB1 THR 192 HA -0.05 0.23 0.77 -0.75 4.39 4.58 1krfB1 THR 192 HB -0.05 -0.02 0.13 -0.04 4.32 4.34 1krfB1 THR 192 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1krfB1 THR 193 H -0.08 0.04 0.10 -0.55 8.28 7.79 1krfB1 THR 193 HA -0.17 0.28 0.98 -0.75 4.39 4.73 1krfB1 THR 193 HB -0.14 -0.03 -0.10 -0.04 4.32 4.01 1krfB1 THR 193 HG23 -0.09 -0.01 -0.27 -0.04 1.22 0.80 1krfB1 ASN 194 H -0.20 0.60 0.30 -0.55 8.53 8.68 1krfB1 ASN 194 HA -0.14 0.01 0.87 -0.75 4.76 4.74 1krfB1 ASN 194 HB2 -0.23 0.12 -0.15 -0.04 2.88 2.58 1krfB1 ASN 194 HB3 -0.22 0.06 -0.03 -0.04 2.79 2.57 1krfB1 ASN 194 HD21 -0.16 -0.09 -0.27 -0.04 7.03 6.47 1krfB1 ASN 194 HD22 -0.19 0.07 -0.20 -0.04 7.74 7.38 1krfB1 GLY 195 H -0.14 0.04 0.13 -0.55 8.43 7.92 1krfB1 GLY 195 HA2 -0.14 0.22 0.57 -0.51 4.01 4.15 1krfB1 GLY 195 HA3 -0.15 -0.08 0.40 -0.51 4.01 3.67 1krfB1 LEU 196 H -0.14 0.59 0.34 -0.55 8.37 8.61 1krfB1 LEU 196 HA -0.28 0.13 0.32 -0.75 4.35 3.77 1krfB1 LEU 196 HB2 -0.10 0.08 0.29 -0.04 1.64 1.87 1krfB1 LEU 196 HB3 -0.11 -0.13 0.36 -0.04 1.64 1.72 1krfB1 LEU 196 HG -0.15 0.24 0.06 -0.04 1.64 1.75 1krfB1 LEU 196 HD13 -0.05 -0.01 0.07 -0.04 0.93 0.89 1krfB1 LEU 196 HD23 -0.94 -0.03 -0.05 -0.04 0.89 -0.17 1krfB1 ALA 197 H -0.15 0.61 0.14 -0.55 8.40 8.45 1krfB1 ALA 197 HA -0.10 0.08 0.22 -0.75 4.34 3.79 1krfB1 ALA 197 HB3 -0.23 -0.05 -0.32 -0.04 1.41 0.77 1krfB1 VAL 198 H -0.34 0.08 -0.30 -0.55 8.24 7.13 1krfB1 VAL 198 HA -0.53 -0.00 0.27 -0.75 4.13 3.11 1krfB1 VAL 198 HB -0.13 -0.04 0.04 -0.04 2.12 1.96 1krfB1 VAL 198 HG13 -0.48 -0.03 0.02 -0.04 0.97 0.44 1krfB1 VAL 198 HG23 -0.18 0.01 -0.06 -0.04 0.95 0.68 1krfB1 THR 199 H -0.18 0.35 -0.67 -0.55 8.28 7.24 1krfB1 THR 199 HA -0.11 0.09 0.62 -0.75 4.39 4.24 1krfB1 THR 199 HB -0.20 0.11 0.09 -0.04 4.32 4.28 1krfB1 THR 199 HG23 -0.11 -0.01 -0.19 -0.04 1.22 0.87 1krfB1 GLY 200 H -0.09 0.75 0.12 -0.55 8.43 8.66 1krfB1 GLY 200 HA2 0.12 0.10 0.50 -0.51 4.01 4.23 1krfB1 GLY 200 HA3 0.23 0.03 0.35 -0.51 4.01 4.11 1krfB1 THR 201 H 0.03 0.27 -0.71 -0.55 8.28 7.32 1krfB1 THR 201 HA -0.24 0.19 0.86 -0.75 4.39 4.45 1krfB1 THR 201 HB 0.22 0.00 0.02 -0.04 4.32 4.52 1krfB1 THR 201 HG23 -0.59 -0.03 0.05 -0.04 1.22 0.61 1krfB1 LEU 202 H 0.17 0.07 -0.14 -0.55 8.37 7.92 1krfB1 LEU 202 HA 0.30 0.15 0.83 -0.75 4.35 4.88 1krfB1 LEU 202 HB2 0.01 0.10 -0.01 -0.04 1.64 1.70 1krfB1 LEU 202 HB3 -0.20 -0.02 0.02 -0.04 1.64 1.39 1krfB1 LEU 202 HG 0.07 -0.08 -0.39 -0.04 1.64 1.20 1krfB1 LEU 202 HD13 -0.13 0.05 -0.02 -0.04 0.93 0.79 1krfB1 LEU 202 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1krfB1 VAL 203 H 0.21 0.08 0.01 -0.55 8.24 7.99 1krfB1 VAL 203 HA 0.16 0.05 0.28 -0.75 4.13 3.87 1krfB1 VAL 203 HB 0.05 0.07 -0.08 -0.04 2.12 2.12 1krfB1 VAL 203 HG13 0.19 0.02 -0.12 -0.04 0.97 1.02 1krfB1 VAL 203 HG23 0.25 -0.01 -0.03 -0.04 0.95 1.11 1krfB1 LEU 204 H 0.21 0.07 -0.30 -0.55 8.37 7.80 1krfB1 LEU 204 HA -0.34 0.14 0.29 -0.75 4.35 3.69 1krfB1 LEU 204 HB2 -0.66 -0.00 -0.00 -0.04 1.64 0.94 1krfB1 LEU 204 HB3 -0.13 -0.12 -0.00 -0.04 1.64 1.34 1krfB1 LEU 204 HG -0.46 0.07 -0.14 -0.04 1.64 1.07 1krfB1 LEU 204 HD13 -0.54 -0.01 -0.19 -0.04 0.93 0.15 1krfB1 LEU 204 HD23 -0.31 0.02 -0.25 -0.04 0.89 0.31 1krfB1 GLU 205 H 0.16 0.09 -0.15 -0.55 8.60 8.15 1krfB1 GLU 205 HA -0.07 0.15 0.41 -0.75 4.29 4.03 1krfB1 GLU 205 HB2 -0.05 0.02 -0.09 -0.04 2.09 1.93 1krfB1 GLU 205 HB3 0.03 0.01 0.00 -0.04 1.99 2.00 1krfB1 GLU 205 HG2 0.39 0.12 -0.00 -0.04 2.34 2.81 1krfB1 GLU 205 HG3 0.19 0.04 -0.10 -0.04 2.34 2.43 1krfB1 TRP 206 H 0.40 0.51 -0.22 -0.55 7.97 8.12 1krfB1 TRP 206 HA -0.04 0.07 0.52 -0.75 4.62 4.42 1krfB1 TRP 206 HB2 0.05 0.07 -0.01 -0.04 3.23 3.29 1krfB1 TRP 206 HB3 0.02 0.13 -0.10 -0.04 3.23 3.24 1krfB1 TRP 206 HD1 0.09 0.06 0.05 -0.04 7.22 7.37 1krfB1 TRP 206 HE1 0.10 -0.03 0.00 -0.04 10.20 10.23 1krfB1 TRP 206 HE3 0.03 0.06 0.10 -0.04 7.59 7.74 1krfB1 TRP 206 HZ2 0.12 -0.02 -0.04 -0.04 7.44 7.46 1krfB1 TRP 206 HZ3 0.16 0.02 0.04 -0.04 7.13 7.31 1krfB1 TRP 206 HH2 0.17 0.03 0.04 -0.04 7.19 7.39 1krfB1 THR 207 H 0.13 0.63 -0.09 -0.55 8.28 8.40 1krfB1 THR 207 HA 0.14 -0.07 0.40 -0.75 4.39 4.11 1krfB1 THR 207 HB -0.10 0.18 0.12 -0.04 4.32 4.48 1krfB1 THR 207 HG23 0.25 -0.02 -0.08 -0.04 1.22 1.33 1krfB1 ARG 208 H -0.10 0.37 -0.35 -0.55 8.46 7.82 1krfB1 ARG 208 HA 0.04 0.07 0.35 -0.75 4.34 4.04 1krfB1 ARG 208 HB2 -0.26 0.11 0.05 -0.04 1.90 1.76 1krfB1 ARG 208 HB3 -0.11 0.04 0.08 -0.04 1.80 1.76 1krfB1 ARG 208 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.48 1krfB1 ARG 208 HG3 -0.02 -0.04 -0.23 -0.04 1.67 1.34 1krfB1 ARG 208 HD2 0.19 -0.08 0.03 -0.04 3.22 3.31 1krfB1 ARG 208 HD3 0.20 0.14 -0.05 -0.04 3.22 3.48 1krfB1 LEU 209 H -0.09 0.35 -0.38 -0.55 8.37 7.70 1krfB1 LEU 209 HA -0.14 0.07 0.43 -0.75 4.35 3.96 1krfB1 LEU 209 HB2 -0.39 0.09 0.12 -0.04 1.64 1.42 1krfB1 LEU 209 HB3 -0.30 0.09 0.13 -0.04 1.64 1.52 1krfB1 LEU 209 HG -0.40 -0.05 -0.11 -0.04 1.64 1.04 1krfB1 LEU 209 HD13 -0.33 0.00 -0.01 -0.04 0.93 0.55 1krfB1 LEU 209 HD23 -1.18 -0.01 -0.02 -0.04 0.89 -0.36 1krfB1 SER 210 H 0.09 0.37 -0.25 -0.55 8.46 8.12 1krfB1 SER 210 HA 0.16 0.05 0.42 -0.75 4.49 4.37 1krfB1 SER 210 HB2 0.12 0.20 0.11 -0.04 3.95 4.34 1krfB1 SER 210 HB3 0.08 -0.04 -0.13 -0.04 3.93 3.79 1krfB1 ASP 211 H 0.08 0.36 -0.41 -0.55 8.40 7.87 1krfB1 ASP 211 HA 0.06 0.04 0.47 -0.75 4.63 4.45 1krfB1 ASP 211 HB2 0.14 0.14 0.12 -0.04 2.71 3.07 1krfB1 ASP 211 HB3 0.10 -0.02 -0.01 -0.04 2.70 2.73 1krfB1 LEU 212 H 0.02 0.30 -0.26 -0.55 8.37 7.89 1krfB1 LEU 212 HA 0.03 0.16 0.71 -0.75 4.35 4.50 1krfB1 LEU 212 HB2 -0.05 0.03 0.11 -0.04 1.64 1.68 1krfB1 LEU 212 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 1krfB1 LEU 212 HG 0.05 0.08 -0.03 -0.04 1.64 1.70 1krfB1 LEU 212 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.89 1krfB1 LEU 212 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 1krfB1 THR 213 H 0.02 0.15 -0.20 -0.55 8.28 7.70 1krfB1 THR 213 HA -0.01 0.22 0.93 -0.75 4.39 4.77 1krfB1 THR 213 HB 0.05 -0.06 0.08 -0.04 4.32 4.34 1krfB1 THR 213 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 1krfB1 GLY 214 H 0.03 0.53 -0.01 -0.55 8.43 8.43 1krfB1 GLY 214 HA2 0.01 0.06 0.32 -0.51 4.01 3.90 1krfB1 GLY 214 HA3 0.00 0.16 0.73 -0.51 4.01 4.39 1krfB1 ASP 215 H 0.02 0.06 -0.36 -0.55 8.40 7.57 1krfB1 ASP 215 HA -0.06 0.10 0.57 -0.75 4.63 4.48 1krfB1 ASP 215 HB2 -0.05 0.13 0.04 -0.04 2.71 2.78 1krfB1 ASP 215 HB3 -0.08 -0.02 0.16 -0.04 2.70 2.72 1krfB1 GLU 216 H -0.04 0.31 0.24 -0.55 8.60 8.56 1krfB1 GLU 216 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1krfB1 GLU 216 HB2 -0.03 0.02 0.09 -0.04 2.09 2.14 1krfB1 GLU 216 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1krfB1 GLU 216 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1krfB1 GLU 216 HG3 -0.01 0.18 0.10 -0.04 2.34 2.57 1krfB1 GLU 217 H -0.18 0.07 -0.55 -0.55 8.60 7.40 1krfB1 GLU 217 HA -0.09 0.09 0.34 -0.75 4.29 3.88 1krfB1 GLU 217 HB2 -0.20 0.03 0.04 -0.04 2.09 1.92 1krfB1 GLU 217 HB3 -0.56 -0.02 0.04 -0.04 1.99 1.41 1krfB1 GLU 217 HG2 -0.16 0.00 -0.31 -0.04 2.34 1.83 1krfB1 GLU 217 HG3 -0.09 0.02 -0.04 -0.04 2.34 2.19 1krfB1 TYR 218 H -0.45 0.23 -0.10 -0.55 8.29 7.42 1krfB1 TYR 218 HA 0.28 0.06 0.36 -0.75 4.56 4.51 1krfB1 TYR 218 HB2 0.03 0.04 0.07 -0.04 3.06 3.16 1krfB1 TYR 218 HB3 0.10 -0.00 0.07 -0.04 2.98 3.10 1krfB1 TYR 218 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 1krfB1 TYR 218 HE2 -0.06 0.04 -0.09 -0.04 6.85 6.70 1krfB1 ALA 219 H 0.14 0.15 -0.28 -0.55 8.40 7.86 1krfB1 ALA 219 HA 0.18 -0.02 0.28 -0.75 4.34 4.03 1krfB1 ALA 219 HB3 0.11 0.04 0.07 -0.04 1.41 1.60 1krfB1 LYS 220 H 0.03 0.58 -0.06 -0.55 8.42 8.42 1krfB1 LYS 220 HA 0.02 0.01 0.36 -0.75 4.32 3.96 1krfB1 LYS 220 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 1krfB1 LYS 220 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1krfB1 LYS 220 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1krfB1 LYS 220 HG3 0.01 0.14 0.09 -0.04 1.46 1.66 1krfB1 LYS 220 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1krfB1 LYS 220 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.47 1krfB1 LYS 220 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1krfB1 LYS 220 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1krfB1 LEU 221 H -0.08 0.49 -0.22 -0.55 8.37 8.01 1krfB1 LEU 221 HA -0.22 0.09 0.40 -0.75 4.35 3.86 1krfB1 LEU 221 HB2 -0.43 0.05 0.16 -0.04 1.64 1.38 1krfB1 LEU 221 HB3 -1.41 -0.01 0.02 -0.04 1.64 0.19 1krfB1 LEU 221 HG -0.09 0.22 0.06 -0.04 1.64 1.78 1krfB1 LEU 221 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.86 1krfB1 LEU 221 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 1krfB1 SER 222 H -0.27 0.41 -0.08 -0.55 8.46 7.98 1krfB1 SER 222 HA -0.14 0.07 0.39 -0.75 4.49 4.05 1krfB1 SER 222 HB2 0.04 -0.18 -0.15 -0.04 3.95 3.62 1krfB1 SER 222 HB3 -0.23 0.00 -0.01 -0.04 3.93 3.66 1krfB1 GLN 223 H 0.04 0.70 -0.06 -0.55 8.47 8.60 1krfB1 GLN 223 HA 0.17 -0.07 0.40 -0.75 4.36 4.10 1krfB1 GLN 223 HB2 0.09 0.09 0.06 -0.04 2.15 2.35 1krfB1 GLN 223 HB3 0.18 -0.03 0.01 -0.04 2.02 2.14 1krfB1 GLN 223 HG2 0.23 -0.11 0.02 -0.04 2.40 2.50 1krfB1 GLN 223 HG3 0.15 0.25 0.13 -0.04 2.39 2.87 1krfB1 GLN 223 HE21 0.25 0.00 -0.05 -0.04 6.97 7.13 1krfB1 GLN 223 HE22 0.25 -0.05 -0.01 -0.04 7.69 7.84 1krfB1 LYS 224 H 0.01 0.58 -0.32 -0.55 8.42 8.14 1krfB1 LYS 224 HA -0.01 -0.03 0.41 -0.75 4.32 3.94 1krfB1 LYS 224 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1krfB1 LYS 224 HB3 0.02 0.20 0.22 -0.04 1.79 2.19 1krfB1 LYS 224 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 1krfB1 LYS 224 HG3 0.13 0.06 -0.15 -0.04 1.46 1.46 1krfB1 LYS 224 HD2 -0.05 -0.07 0.10 -0.04 1.69 1.63 1krfB1 LYS 224 HD3 0.01 -0.06 0.03 -0.04 1.68 1.61 1krfB1 LYS 224 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1krfB1 LYS 224 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 1krfB1 ALA 225 H 0.08 0.41 -0.18 -0.55 8.40 8.16 1krfB1 ALA 225 HA 0.24 0.03 0.25 -0.75 4.34 4.11 1krfB1 ALA 225 HB3 0.16 0.05 0.08 -0.04 1.41 1.66 1krfB1 GLU 226 H 0.10 0.48 -0.13 -0.55 8.60 8.50 1krfB1 GLU 226 HA 0.09 -0.03 0.34 -0.75 4.29 3.94 1krfB1 GLU 226 HB2 0.16 -0.06 0.07 -0.04 2.09 2.21 1krfB1 GLU 226 HB3 0.16 0.13 0.13 -0.04 1.99 2.37 1krfB1 GLU 226 HG2 0.20 -0.03 -0.06 -0.04 2.34 2.42 1krfB1 GLU 226 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1krfB1 SER 227 H 0.01 0.62 -0.24 -0.55 8.46 8.31 1krfB1 SER 227 HA -0.03 -0.07 0.32 -0.75 4.49 3.97 1krfB1 SER 227 HB2 -0.16 -0.08 0.04 -0.04 3.95 3.71 1krfB1 SER 227 HB3 -0.06 0.02 0.13 -0.04 3.93 3.97 1krfB1 TYR 228 H -0.06 0.37 -0.30 -0.55 8.29 7.74 1krfB1 TYR 228 HA 0.04 0.08 0.39 -0.75 4.56 4.32 1krfB1 TYR 228 HB2 -0.08 0.04 0.07 -0.04 3.06 3.04 1krfB1 TYR 228 HB3 -0.05 0.24 0.12 -0.04 2.98 3.25 1krfB1 TYR 228 HD2 -0.01 0.05 0.07 -0.04 7.15 7.22 1krfB1 TYR 228 HE2 -0.00 0.07 0.03 -0.04 6.85 6.90 1krfB1 LEU 229 H 0.09 0.38 -0.29 -0.55 8.37 8.01 1krfB1 LEU 229 HA 0.27 0.02 0.41 -0.75 4.35 4.29 1krfB1 LEU 229 HB2 0.10 0.15 0.09 -0.04 1.64 1.94 1krfB1 LEU 229 HB3 -0.39 -0.09 0.02 -0.04 1.64 1.14 1krfB1 LEU 229 HG -0.05 0.14 0.00 -0.04 1.64 1.69 1krfB1 LEU 229 HD13 -0.17 -0.05 -0.09 -0.04 0.93 0.57 1krfB1 LEU 229 HD23 -0.35 -0.02 -0.12 -0.04 0.89 0.36 1krfB1 LEU 230 H 0.05 0.33 -0.26 -0.55 8.37 7.94 1krfB1 LEU 230 HA 0.06 0.01 0.48 -0.75 4.35 4.14 1krfB1 LEU 230 HB2 -0.02 0.16 0.08 -0.04 1.64 1.82 1krfB1 LEU 230 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.51 1krfB1 LEU 230 HG -0.09 0.17 -0.11 -0.04 1.64 1.57 1krfB1 LEU 230 HD13 -0.24 -0.03 -0.10 -0.04 0.93 0.52 1krfB1 LEU 230 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.44 1krfB1 LYS 231 H 0.06 0.37 -0.34 -0.55 8.42 7.96 1krfB1 LYS 231 HA 0.03 0.14 0.82 -0.75 4.32 4.55 1krfB1 LYS 231 HB2 0.02 0.06 0.12 -0.04 1.87 2.02 1krfB1 LYS 231 HB3 0.03 -0.06 0.06 -0.04 1.79 1.78 1krfB1 LYS 231 HG2 0.02 0.03 -0.05 -0.04 1.46 1.41 1krfB1 LYS 231 HG3 0.01 -0.03 -0.19 -0.04 1.46 1.20 1krfB1 LYS 231 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1krfB1 LYS 231 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1krfB1 LYS 231 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1krfB1 LYS 231 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1krfB1 PRO 232 HA 0.16 0.09 0.48 -0.51 4.44 4.66 1krfB1 PRO 232 HB2 -0.37 -0.02 -0.15 -0.04 2.28 1.69 1krfB1 PRO 232 HB3 -0.53 0.03 0.02 -0.04 2.02 1.50 1krfB1 PRO 232 HG2 -0.08 -0.04 0.03 -0.04 2.03 1.90 1krfB1 PRO 232 HG3 -0.11 -0.00 -0.05 -0.04 2.03 1.82 1krfB1 PRO 232 HD2 0.00 0.11 -0.00 -0.04 3.68 3.75 1krfB1 PRO 232 HD3 0.00 0.28 -0.33 -0.04 3.65 3.56 1krfB1 GLN 233 H 0.24 0.29 0.28 -0.55 8.47 8.72 1krfB1 GLN 233 HA 0.03 -0.04 0.53 -0.75 4.36 4.12 1krfB1 GLN 233 HB2 0.12 0.07 0.07 -0.04 2.15 2.37 1krfB1 GLN 233 HB3 0.06 -0.09 0.00 -0.04 2.02 1.95 1krfB1 GLN 233 HG2 0.04 -0.07 -0.05 -0.04 2.40 2.27 1krfB1 GLN 233 HG3 0.06 0.21 -0.44 -0.04 2.39 2.18 1krfB1 GLN 233 HE21 0.06 -0.05 -0.04 -0.04 6.97 6.90 1krfB1 GLN 233 HE22 0.06 0.13 -0.08 -0.04 7.69 7.77 1krfB1 PRO 234 HA 0.02 0.13 0.39 -0.51 4.44 4.47 1krfB1 PRO 234 HB2 -0.01 -0.10 0.09 -0.04 2.28 2.22 1krfB1 PRO 234 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1krfB1 PRO 234 HG2 0.01 -0.07 0.01 -0.04 2.03 1.94 1krfB1 PRO 234 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1krfB1 PRO 234 HD2 0.09 0.16 0.54 -0.04 3.68 4.42 1krfB1 PRO 234 HD3 0.04 0.08 0.24 -0.04 3.65 3.97 1krfB1 SER 235 H -0.01 0.16 0.15 -0.55 8.46 8.21 1krfB1 SER 235 HA -0.05 0.28 0.40 -0.75 4.49 4.37 1krfB1 SER 235 HB2 -0.03 0.08 0.07 -0.04 3.95 4.03 1krfB1 SER 235 HB3 -0.02 0.03 0.13 -0.04 3.93 4.04 1krfB1 SER 236 H -0.03 -0.02 -0.36 -0.55 8.46 7.50 1krfB1 SER 236 HA -0.06 0.16 0.35 -0.75 4.49 4.18 1krfB1 SER 236 HB2 -0.04 0.03 0.01 -0.04 3.95 3.91 1krfB1 SER 236 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.86 1krfB1 SER 237 H -0.07 0.37 -0.53 -0.55 8.46 7.68 1krfB1 SER 237 HA -0.07 0.05 0.45 -0.75 4.49 4.16 1krfB1 SER 237 HB2 -0.21 0.20 -0.07 -0.04 3.95 3.83 1krfB1 SER 237 HB3 -0.29 -0.15 0.20 -0.04 3.93 3.65 1krfB1 GLU 238 H -0.11 0.29 -0.79 -0.55 8.60 7.45 1krfB1 GLU 238 HA -0.10 0.39 0.96 -0.75 4.29 4.78 1krfB1 GLU 238 HB2 -0.15 -0.07 -0.11 -0.04 2.09 1.73 1krfB1 GLU 238 HB3 -0.08 0.04 0.13 -0.04 1.99 2.04 1krfB1 GLU 238 HG2 -0.01 0.21 -0.16 -0.04 2.34 2.34 1krfB1 GLU 238 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.10 1krfB1 PRO 239 HA -0.29 -0.01 0.37 -0.51 4.44 3.99 1krfB1 PRO 239 HB2 0.11 -0.03 -0.03 -0.04 2.28 2.29 1krfB1 PRO 239 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.97 1krfB1 PRO 239 HG2 0.15 0.12 -0.00 -0.04 2.03 2.27 1krfB1 PRO 239 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1krfB1 PRO 239 HD2 0.05 0.28 0.01 -0.04 3.68 3.98 1krfB1 PRO 239 HD3 -0.05 0.04 -0.69 -0.04 3.65 2.92 1krfB1 PHE 240 H 0.05 0.32 -0.38 -0.55 8.34 7.78 1krfB1 PHE 240 HA -0.08 0.15 0.64 -0.75 4.62 4.58 1krfB1 PHE 240 HB2 -0.03 -0.08 -0.13 -0.04 3.15 2.87 1krfB1 PHE 240 HB3 -0.07 0.02 0.07 -0.04 3.06 3.04 1krfB1 PHE 240 HD2 -0.37 -0.02 -0.10 -0.04 7.28 6.75 1krfB1 PHE 240 HE2 -0.92 -0.04 -0.08 -0.04 7.38 6.30 1krfB1 PHE 240 HZ -0.89 -0.04 -0.08 -0.04 7.32 6.27 1krfB1 PRO 241 HA 0.05 0.06 0.46 -0.51 4.44 4.50 1krfB1 PRO 241 HB2 0.08 0.01 0.11 -0.04 2.28 2.44 1krfB1 PRO 241 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 1krfB1 PRO 241 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1krfB1 PRO 241 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1krfB1 PRO 241 HD2 0.18 0.08 0.19 -0.04 3.68 4.10 1krfB1 PRO 241 HD3 0.11 0.17 0.19 -0.04 3.65 4.08 1krfB1 GLY 242 H 0.06 0.20 0.13 -0.55 8.43 8.27 1krfB1 GLY 242 HA2 0.09 0.04 0.40 -0.51 4.01 4.04 1krfB1 GLY 242 HA3 0.09 0.05 0.49 -0.51 4.01 4.14 1krfB1 LEU 243 H 0.16 0.35 -0.73 -0.55 8.37 7.60 1krfB1 LEU 243 HA 0.34 0.02 0.74 -0.75 4.35 4.70 1krfB1 LEU 243 HB2 0.27 0.01 -0.03 -0.04 1.64 1.85 1krfB1 LEU 243 HB3 0.25 0.02 -0.05 -0.04 1.64 1.82 1krfB1 LEU 243 HG 0.21 -0.07 -0.09 -0.04 1.64 1.64 1krfB1 LEU 243 HD13 0.19 0.08 -0.22 -0.04 0.93 0.94 1krfB1 LEU 243 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.71 1krfB1 VAL 244 H 0.20 0.09 0.17 -0.55 8.24 8.15 1krfB1 VAL 244 HA -0.19 0.39 0.98 -0.75 4.13 4.57 1krfB1 VAL 244 HB -1.03 -0.15 0.18 -0.04 2.12 1.09 1krfB1 VAL 244 HG13 -0.17 0.05 -0.11 -0.04 0.97 0.69 1krfB1 VAL 244 HG23 -0.06 0.04 0.01 -0.04 0.95 0.90 1krfB1 GLY 245 H -0.55 0.10 0.21 -0.55 8.43 7.64 1krfB1 GLY 245 HA2 0.07 0.14 0.33 -0.51 4.01 4.04 1krfB1 GLY 245 HA3 0.22 0.05 0.43 -0.51 4.01 4.20 1krfB1 SER 246 H 0.09 -0.04 0.17 -0.55 8.46 8.13 1krfB1 SER 246 HA 0.02 0.22 0.93 -0.75 4.49 4.91 1krfB1 SER 246 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 1krfB1 SER 246 HB3 -0.00 -0.11 0.09 -0.04 3.93 3.87 1krfB1 SER 247 H 0.02 0.13 0.09 -0.55 8.46 8.15 1krfB1 SER 247 HA -0.17 0.24 0.85 -0.75 4.49 4.66 1krfB1 SER 247 HB2 -0.12 0.01 -0.09 -0.04 3.95 3.71 1krfB1 SER 247 HB3 -0.08 0.02 -0.19 -0.04 3.93 3.65 1krfB1 ILE 248 H -0.26 0.57 0.25 -0.55 8.25 8.26 1krfB1 ILE 248 HA -0.45 0.31 1.11 -0.75 4.18 4.40 1krfB1 ILE 248 HB -0.37 -0.02 0.00 -0.04 1.89 1.46 1krfB1 ILE 248 HG12 -0.67 0.08 -0.21 -0.04 1.49 0.65 1krfB1 ILE 248 HG13 -1.47 0.07 -0.32 -0.04 1.21 -0.55 1krfB1 ILE 248 HG23 -0.42 0.08 -0.30 -0.04 0.93 0.26 1krfB1 ILE 248 HD13 -0.47 -0.10 -0.43 -0.04 0.88 -0.16 1krfB1 ASN 249 H -0.23 0.66 0.28 -0.55 8.53 8.69 1krfB1 ASN 249 HA -0.17 0.16 0.65 -0.75 4.76 4.65 1krfB1 ASN 249 HB2 -0.16 -0.22 0.29 -0.04 2.88 2.75 1krfB1 ASN 249 HB3 -0.13 -0.12 0.15 -0.04 2.79 2.66 1krfB1 ASN 249 HD21 -0.05 0.06 -0.04 -0.04 7.03 6.96 1krfB1 ASN 249 HD22 -0.07 -0.05 0.03 -0.04 7.74 7.62 1krfB1 ILE 250 H -0.20 0.63 0.31 -0.55 8.25 8.44 1krfB1 ILE 250 HA -0.28 0.14 0.32 -0.75 4.18 3.60 1krfB1 ILE 250 HB -0.30 -0.00 -0.01 -0.04 1.89 1.53 1krfB1 ILE 250 HG12 -0.37 0.11 -0.25 -0.04 1.49 0.94 1krfB1 ILE 250 HG13 -0.28 -0.12 -0.38 -0.04 1.21 0.39 1krfB1 ILE 250 HG23 -0.61 0.08 -0.03 -0.04 0.93 0.33 1krfB1 ILE 250 HD13 -0.65 0.05 -0.27 -0.04 0.88 -0.03 1krfB1 ASN 251 H -0.15 -0.09 -0.34 -0.55 8.53 7.40 1krfB1 ASN 251 HA -0.09 0.19 0.88 -0.75 4.76 4.98 1krfB1 ASN 251 HB2 -0.07 -0.10 0.10 -0.04 2.88 2.77 1krfB1 ASN 251 HB3 -0.05 0.05 -0.04 -0.04 2.79 2.71 1krfB1 ASN 251 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.01 1krfB1 ASN 251 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 1krfB1 ASP 252 H -0.14 -0.11 -0.01 -0.55 8.40 7.60 1krfB1 ASP 252 HA -0.09 0.18 0.55 -0.75 4.63 4.53 1krfB1 ASP 252 HB2 -0.12 -0.29 0.28 -0.04 2.71 2.54 1krfB1 ASP 252 HB3 -0.07 0.10 0.05 -0.04 2.70 2.74 1krfB1 GLY 253 H -0.26 -0.11 0.25 -0.55 8.43 7.77 1krfB1 GLY 253 HA2 -0.68 0.07 0.26 -0.51 4.01 3.15 1krfB1 GLY 253 HA3 -1.16 0.24 0.79 -0.51 4.01 3.38 1krfB1 GLN 254 H -0.16 -0.32 0.23 -0.55 8.47 7.67 1krfB1 GLN 254 HA 0.10 0.38 0.84 -0.75 4.36 4.93 1krfB1 GLN 254 HB2 -0.03 -0.19 0.08 -0.04 2.15 1.97 1krfB1 GLN 254 HB3 0.05 0.12 0.21 -0.04 2.02 2.37 1krfB1 GLN 254 HG2 0.05 0.08 -0.17 -0.04 2.40 2.33 1krfB1 GLN 254 HG3 -0.01 -0.09 -0.14 -0.04 2.39 2.11 1krfB1 GLN 254 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1krfB1 GLN 254 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1krfB1 PHE 255 H 0.33 0.48 0.38 -0.55 8.34 8.98 1krfB1 PHE 255 HA -0.09 0.26 1.07 -0.75 4.62 5.11 1krfB1 PHE 255 HB2 -0.05 0.02 0.20 -0.04 3.15 3.28 1krfB1 PHE 255 HB3 -0.06 -0.04 0.22 -0.04 3.06 3.13 1krfB1 PHE 255 HD2 -0.07 -0.10 0.04 -0.04 7.28 7.12 1krfB1 PHE 255 HE2 -0.13 0.22 -0.06 -0.04 7.38 7.37 1krfB1 PHE 255 HZ -0.21 0.03 -0.01 -0.04 7.32 7.09 1krfB1 ALA 256 H -0.07 0.40 0.16 -0.55 8.40 8.35 1krfB1 ALA 256 HA -0.01 0.12 0.48 -0.75 4.34 4.17 1krfB1 ALA 256 HB3 -0.06 -0.03 -0.01 -0.04 1.41 1.27 1krfB1 ASP 257 H 0.08 0.16 -0.12 -0.55 8.40 7.97 1krfB1 ASP 257 HA 0.00 0.23 0.57 -0.75 4.63 4.67 1krfB1 ASP 257 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.79 1krfB1 ASP 257 HB3 -0.01 0.10 -0.20 -0.04 2.70 2.56 1krfB1 SER 258 H -0.02 0.13 0.08 -0.55 8.46 8.10 1krfB1 SER 258 HA -0.01 0.28 0.90 -0.75 4.49 4.90 1krfB1 SER 258 HB2 -0.04 0.17 0.19 -0.04 3.95 4.22 1krfB1 SER 258 HB3 -0.04 -0.00 -0.12 -0.04 3.93 3.73 1krfB1 ARG 259 H 0.01 -0.11 -0.04 -0.55 8.46 7.77 1krfB1 ARG 259 HA -0.03 0.28 0.91 -0.75 4.34 4.74 1krfB1 ARG 259 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 1krfB1 ARG 259 HB3 0.01 -0.13 0.11 -0.04 1.80 1.75 1krfB1 ARG 259 HG2 0.03 0.07 -0.27 -0.04 1.67 1.45 1krfB1 ARG 259 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.53 1krfB1 ARG 259 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 1krfB1 ARG 259 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 1krfB1 VAL 260 H 0.09 0.90 0.43 -0.55 8.24 9.11 1krfB1 VAL 260 HA 0.15 0.23 1.03 -0.75 4.13 4.79 1krfB1 VAL 260 HB 0.18 0.17 -0.22 -0.04 2.12 2.21 1krfB1 VAL 260 HG13 0.30 0.03 0.04 -0.04 0.97 1.30 1krfB1 VAL 260 HG23 0.24 -0.01 -0.05 -0.04 0.95 1.09 1krfB1 SER 261 H 0.19 0.39 0.21 -0.55 8.46 8.71 1krfB1 SER 261 HA 0.31 0.21 0.44 -0.75 4.49 4.70 1krfB1 SER 261 HB2 0.18 -0.04 0.14 -0.04 3.95 4.18 1krfB1 SER 261 HB3 0.14 0.20 -0.11 -0.04 3.93 4.11 1krfB1 TRP 262 H 0.48 0.24 0.11 -0.55 7.97 8.25 1krfB1 TRP 262 HA 0.21 0.20 0.81 -0.75 4.62 5.09 1krfB1 TRP 262 HB2 0.10 0.03 0.09 -0.04 3.23 3.41 1krfB1 TRP 262 HB3 0.27 -0.03 0.20 -0.04 3.23 3.63 1krfB1 TRP 262 HD1 -0.07 -0.10 -0.22 -0.04 7.22 6.78 1krfB1 TRP 262 HE1 -0.29 0.09 -0.10 -0.04 10.20 9.86 1krfB1 TRP 262 HE3 -0.15 -0.08 0.02 -0.04 7.59 7.34 1krfB1 TRP 262 HZ2 -0.31 0.09 -0.19 -0.04 7.44 6.98 1krfB1 TRP 262 HZ3 0.05 -0.02 -0.06 -0.04 7.13 7.05 1krfB1 TRP 262 HH2 -0.42 0.04 -0.10 -0.04 7.19 6.67 1krfB1 ASN 263 H 0.24 0.10 -0.19 -0.55 8.53 8.13 1krfB1 ASN 263 HA 0.20 0.05 0.45 -0.75 4.76 4.70 1krfB1 ASN 263 HB2 0.08 0.13 -0.03 -0.04 2.88 3.02 1krfB1 ASN 263 HB3 0.05 -0.12 0.15 -0.04 2.79 2.83 1krfB1 ASN 263 HD21 0.03 0.18 0.00 -0.04 7.03 7.21 1krfB1 ASN 263 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1krfB1 GLY 264 H 0.07 0.09 0.12 -0.55 8.43 8.17 1krfB1 GLY 264 HA2 0.04 -0.00 0.39 -0.51 4.01 3.93 1krfB1 GLY 264 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 1krfB1 GLY 265 H -0.05 0.10 0.11 -0.55 8.43 8.04 1krfB1 GLY 265 HA2 -0.11 -0.04 0.37 -0.51 4.01 3.72 1krfB1 GLY 265 HA3 -0.04 0.27 0.72 -0.51 4.01 4.45 1krfB1 ASP 266 H 0.04 0.40 -0.34 -0.55 8.40 7.94 1krfB1 ASP 266 HA 0.01 0.04 0.94 -0.75 4.63 4.86 1krfB1 ASP 266 HB2 0.15 -0.00 -0.08 -0.04 2.71 2.73 1krfB1 ASP 266 HB3 0.24 0.15 0.05 -0.04 2.70 3.10 1krfB1 ASP 267 H 0.13 0.68 -0.07 -0.55 8.40 8.59 1krfB1 ASP 267 HA 0.30 0.12 0.36 -0.75 4.63 4.66 1krfB1 ASP 267 HB2 -0.53 0.06 -0.03 -0.04 2.71 2.16 1krfB1 ASP 267 HB3 0.16 0.19 -0.13 -0.04 2.70 2.89 1krfB1 SER 268 H -0.16 0.00 -0.12 -0.55 8.46 7.63 1krfB1 SER 268 HA -0.25 0.03 0.31 -0.75 4.49 3.82 1krfB1 SER 268 HB2 -0.08 -0.08 0.04 -0.04 3.95 3.78 1krfB1 SER 268 HB3 -0.12 0.07 -0.11 -0.04 3.93 3.73 1krfB1 PHE 269 H 0.05 0.56 -0.30 -0.55 8.34 8.10 1krfB1 PHE 269 HA -0.14 0.18 0.38 -0.75 4.62 4.28 1krfB1 PHE 269 HB2 -0.20 -0.08 -0.09 -0.04 3.15 2.74 1krfB1 PHE 269 HB3 -0.35 0.09 0.10 -0.04 3.06 2.85 1krfB1 PHE 269 HD2 -0.82 -0.03 0.02 -0.04 7.28 6.41 1krfB1 PHE 269 HE2 -0.31 0.06 -0.03 -0.04 7.38 7.06 1krfB1 PHE 269 HZ -0.14 0.15 -0.13 -0.04 7.32 7.15 1krfB1 TYR 270 H -0.10 0.27 0.01 -0.55 8.29 7.93 1krfB1 TYR 270 HA -0.47 0.10 0.40 -0.75 4.56 3.84 1krfB1 TYR 270 HB2 -0.59 0.04 0.08 -0.04 3.06 2.54 1krfB1 TYR 270 HB3 -0.60 -0.00 0.02 -0.04 2.98 2.36 1krfB1 TYR 270 HD2 -0.36 0.02 0.01 -0.04 7.15 6.77 1krfB1 TYR 270 HE2 -0.05 0.15 0.04 -0.04 6.85 6.95 1krfB1 GLU 271 H 0.13 0.22 -0.37 -0.55 8.60 8.04 1krfB1 GLU 271 HA 0.36 0.04 0.35 -0.75 4.29 4.28 1krfB1 GLU 271 HB2 0.12 -0.03 -0.02 -0.04 2.09 2.12 1krfB1 GLU 271 HB3 0.13 0.11 0.09 -0.04 1.99 2.28 1krfB1 GLU 271 HG2 0.31 0.03 -0.20 -0.04 2.34 2.43 1krfB1 GLU 271 HG3 0.38 0.00 -0.06 -0.04 2.34 2.63 1krfB1 TYR 272 H 0.21 0.56 -0.09 -0.55 8.29 8.43 1krfB1 TYR 272 HA 0.01 -0.01 0.40 -0.75 4.56 4.21 1krfB1 TYR 272 HB2 0.01 0.33 0.24 -0.04 3.06 3.61 1krfB1 TYR 272 HB3 0.03 -0.08 0.06 -0.04 2.98 2.95 1krfB1 TYR 272 HD2 0.06 -0.09 -0.11 -0.04 7.15 6.97 1krfB1 TYR 272 HE2 0.10 -0.05 -0.14 -0.04 6.85 6.72 1krfB1 LEU 273 H -0.02 0.33 -0.58 -0.55 8.37 7.56 1krfB1 LEU 273 HA 0.11 0.03 0.39 -0.75 4.35 4.12 1krfB1 LEU 273 HB2 -0.14 0.10 0.19 -0.04 1.64 1.75 1krfB1 LEU 273 HB3 0.23 -0.03 0.03 -0.04 1.64 1.83 1krfB1 LEU 273 HG 0.00 0.09 0.05 -0.04 1.64 1.74 1krfB1 LEU 273 HD13 -0.53 0.00 -0.04 -0.04 0.93 0.33 1krfB1 LEU 273 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.55 1krfB1 ILE 274 H -0.27 0.36 -0.04 -0.55 8.25 7.75 1krfB1 ILE 274 HA -0.26 0.09 0.51 -0.75 4.18 3.77 1krfB1 ILE 274 HB -2.48 0.00 0.07 -0.04 1.89 -0.56 1krfB1 ILE 274 HG12 -1.06 -0.04 -0.03 -0.04 1.49 0.32 1krfB1 ILE 274 HG13 -0.39 0.00 -0.21 -0.04 1.21 0.58 1krfB1 ILE 274 HG23 -0.54 0.06 0.05 -0.04 0.93 0.46 1krfB1 ILE 274 HD13 -0.47 0.01 0.06 -0.04 0.88 0.44 1krfB1 LYS 275 H -0.10 0.41 -0.11 -0.55 8.42 8.06 1krfB1 LYS 275 HA -0.04 0.09 0.36 -0.75 4.32 3.97 1krfB1 LYS 275 HB2 -0.10 -0.04 0.04 -0.04 1.87 1.74 1krfB1 LYS 275 HB3 -0.13 -0.01 -0.09 -0.04 1.79 1.51 1krfB1 LYS 275 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1krfB1 LYS 275 HG3 0.03 0.13 0.02 -0.04 1.46 1.59 1krfB1 LYS 275 HD2 0.15 -0.15 -0.17 -0.04 1.69 1.48 1krfB1 LYS 275 HD3 0.06 0.18 -0.05 -0.04 1.68 1.83 1krfB1 LYS 275 HE2 0.25 -0.04 -0.03 -0.04 2.99 3.13 1krfB1 LYS 275 HE3 0.21 -0.08 -0.09 -0.04 2.99 2.99 1krfB1 MET 276 H -0.06 0.46 -0.47 -0.55 8.47 7.85 1krfB1 MET 276 HA -0.27 0.02 0.42 -0.75 4.52 3.94 1krfB1 MET 276 HB2 -0.10 0.19 0.08 -0.04 2.15 2.28 1krfB1 MET 276 HB3 -1.02 -0.06 -0.05 -0.04 2.03 0.86 1krfB1 MET 276 HG2 -0.11 0.27 0.06 -0.04 2.63 2.80 1krfB1 MET 276 HG3 -0.24 -0.06 -0.05 -0.04 2.56 2.17 1krfB1 MET 276 HE3 -0.81 0.03 -0.22 -0.04 2.10 1.06 1krfB1 TYR 277 H 0.12 0.25 -0.42 -0.55 8.29 7.69 1krfB1 TYR 277 HA 0.11 0.04 0.22 -0.75 4.56 4.17 1krfB1 TYR 277 HB2 0.06 -0.05 0.12 -0.04 3.06 3.14 1krfB1 TYR 277 HB3 -0.04 0.25 0.12 -0.04 2.98 3.26 1krfB1 TYR 277 HD2 0.04 0.04 -0.13 -0.04 7.15 7.06 1krfB1 TYR 277 HE2 0.05 0.06 -0.03 -0.04 6.85 6.88 1krfB1 VAL 278 H 0.04 0.25 -0.37 -0.55 8.24 7.62 1krfB1 VAL 278 HA -0.12 0.09 0.33 -0.75 4.13 3.68 1krfB1 VAL 278 HB 0.03 0.06 0.03 -0.04 2.12 2.20 1krfB1 VAL 278 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1krfB1 VAL 278 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 1krfB1 TYR 279 H 0.07 0.15 -0.59 -0.55 8.29 7.37 1krfB1 TYR 279 HA -0.07 0.06 0.42 -0.75 4.56 4.22 1krfB1 TYR 279 HB2 -0.14 -0.00 0.03 -0.04 3.06 2.91 1krfB1 TYR 279 HB3 -0.14 0.11 0.10 -0.04 2.98 3.01 1krfB1 TYR 279 HD2 0.03 0.03 -0.13 -0.04 7.15 7.04 1krfB1 TYR 279 HE2 0.02 0.17 -0.09 -0.04 6.85 6.91 1krfB1 ASP 280 H 0.13 0.43 -0.30 -0.55 8.40 8.12 1krfB1 ASP 280 HA -0.15 0.21 0.54 -0.75 4.63 4.47 1krfB1 ASP 280 HB2 -0.12 0.09 -0.16 -0.04 2.71 2.47 1krfB1 ASP 280 HB3 0.30 -0.06 0.09 -0.04 2.70 2.99 1krfB1 PRO 281 HA -0.42 0.04 0.36 -0.51 4.44 3.92 1krfB1 PRO 281 HB2 -0.22 -0.03 -0.01 -0.04 2.28 1.98 1krfB1 PRO 281 HB3 -0.75 0.11 0.08 -0.04 2.02 1.42 1krfB1 PRO 281 HG2 -0.14 -0.08 0.02 -0.04 2.03 1.79 1krfB1 PRO 281 HG3 -0.18 0.10 0.03 -0.04 2.03 1.94 1krfB1 PRO 281 HD2 -0.16 0.09 0.10 -0.04 3.68 3.66 1krfB1 PRO 281 HD3 -0.24 0.32 -0.01 -0.04 3.65 3.68 1krfB1 LYS 282 H -0.10 0.08 -0.44 -0.55 8.42 7.41 1krfB1 LYS 282 HA -0.02 0.12 0.49 -0.75 4.32 4.15 1krfB1 LYS 282 HB2 -0.06 0.05 0.05 -0.04 1.87 1.86 1krfB1 LYS 282 HB3 -0.10 -0.09 0.09 -0.04 1.79 1.65 1krfB1 LYS 282 HG2 -0.07 0.01 -0.25 -0.04 1.46 1.11 1krfB1 LYS 282 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 1krfB1 LYS 282 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.52 1krfB1 LYS 282 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.55 1krfB1 LYS 282 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1krfB1 LYS 282 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 1krfB1 ARG 283 H -0.21 0.10 -0.02 -0.55 8.46 7.78 1krfB1 ARG 283 HA -0.29 0.06 0.39 -0.75 4.34 3.75 1krfB1 ARG 283 HB2 -0.80 0.06 0.09 -0.04 1.90 1.20 1krfB1 ARG 283 HB3 -1.28 -0.01 -0.02 -0.04 1.80 0.45 1krfB1 ARG 283 HG2 -0.25 0.01 0.03 -0.04 1.67 1.42 1krfB1 ARG 283 HG3 -0.21 -0.03 0.04 -0.04 1.67 1.42 1krfB1 ARG 283 HD2 -0.25 -0.01 -0.02 -0.04 3.22 2.89 1krfB1 ARG 283 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.07 1krfB1 PHE 284 H -0.10 0.50 -0.32 -0.55 8.34 7.86 1krfB1 PHE 284 HA -0.01 0.18 1.01 -0.75 4.62 5.05 1krfB1 PHE 284 HB2 -0.10 0.13 -0.19 -0.04 3.15 2.95 1krfB1 PHE 284 HB3 -0.63 -0.11 0.04 -0.04 3.06 2.32 1krfB1 PHE 284 HD2 -0.55 0.13 -0.05 -0.04 7.28 6.77 1krfB1 PHE 284 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.29 1krfB1 PHE 284 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 1krfB1 GLU 285 H 0.11 0.42 -0.25 -0.55 8.60 8.33 1krfB1 GLU 285 HA 0.37 0.10 0.44 -0.75 4.29 4.44 1krfB1 GLU 285 HB2 0.12 0.25 0.19 -0.04 2.09 2.61 1krfB1 GLU 285 HB3 0.12 -0.06 0.03 -0.04 1.99 2.04 1krfB1 GLU 285 HG2 0.26 0.04 0.12 -0.04 2.34 2.72 1krfB1 GLU 285 HG3 0.12 0.01 0.06 -0.04 2.34 2.49 1krfB1 THR 286 H 0.21 0.15 -0.23 -0.55 8.28 7.87 1krfB1 THR 286 HA 0.14 0.07 0.36 -0.75 4.39 4.22 1krfB1 THR 286 HB 0.34 0.01 0.01 -0.04 4.32 4.64 1krfB1 THR 286 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 1krfB1 TYR 287 H 0.64 0.17 -0.32 -0.55 8.29 8.22 1krfB1 TYR 287 HA 0.12 0.03 0.41 -0.75 4.56 4.37 1krfB1 TYR 287 HB2 0.23 0.18 0.15 -0.04 3.06 3.58 1krfB1 TYR 287 HB3 0.08 0.24 0.12 -0.04 2.98 3.39 1krfB1 TYR 287 HD2 0.11 -0.05 0.02 -0.04 7.15 7.19 1krfB1 TYR 287 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.88 1krfB1 LYS 288 H 0.23 0.38 -0.14 -0.55 8.42 8.33 1krfB1 LYS 288 HA 0.11 -0.02 0.33 -0.75 4.32 3.99 1krfB1 LYS 288 HB2 -0.44 -0.04 0.08 -0.04 1.87 1.43 1krfB1 LYS 288 HB3 -0.51 0.05 0.15 -0.04 1.79 1.43 1krfB1 LYS 288 HG2 -0.11 0.39 0.18 -0.04 1.46 1.87 1krfB1 LYS 288 HG3 -0.08 -0.04 -0.34 -0.04 1.46 0.96 1krfB1 LYS 288 HD2 -0.52 -0.04 -0.02 -0.04 1.69 1.06 1krfB1 LYS 288 HD3 -1.53 0.02 0.03 -0.04 1.68 0.17 1krfB1 LYS 288 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1krfB1 LYS 288 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 1krfB1 ASP 289 H 0.10 0.38 -0.29 -0.55 8.40 8.05 1krfB1 ASP 289 HA 0.09 0.00 0.39 -0.75 4.63 4.35 1krfB1 ASP 289 HB2 0.10 0.25 0.22 -0.04 2.71 3.23 1krfB1 ASP 289 HB3 0.07 -0.04 0.01 -0.04 2.70 2.70 1krfB1 ARG 290 H 0.11 0.52 -0.06 -0.55 8.46 8.48 1krfB1 ARG 290 HA 0.07 0.01 0.47 -0.75 4.34 4.13 1krfB1 ARG 290 HB2 0.04 0.09 0.16 -0.04 1.90 2.16 1krfB1 ARG 290 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 1krfB1 ARG 290 HG2 0.05 0.09 0.11 -0.04 1.67 1.87 1krfB1 ARG 290 HG3 0.01 0.01 0.09 -0.04 1.67 1.75 1krfB1 ARG 290 HD2 0.05 -0.11 0.03 -0.04 3.22 3.15 1krfB1 ARG 290 HD3 0.04 0.06 0.08 -0.04 3.22 3.36 1krfB1 TRP 291 H 0.25 0.52 -0.24 -0.55 7.97 7.95 1krfB1 TRP 291 HA -0.02 -0.00 0.46 -0.75 4.62 4.30 1krfB1 TRP 291 HB2 -0.04 0.02 -0.04 -0.04 3.23 3.13 1krfB1 TRP 291 HB3 -0.04 0.16 0.11 -0.04 3.23 3.42 1krfB1 TRP 291 HD1 -0.07 0.10 0.12 -0.04 7.22 7.33 1krfB1 TRP 291 HE1 0.01 -0.05 -0.09 -0.04 10.20 10.03 1krfB1 TRP 291 HE3 -0.09 0.12 -0.16 -0.04 7.59 7.42 1krfB1 TRP 291 HZ2 -0.46 -0.04 -0.35 -0.04 7.44 6.56 1krfB1 TRP 291 HZ3 -0.13 0.05 -0.11 -0.04 7.13 6.90 1krfB1 TRP 291 HH2 -0.38 0.01 -0.05 -0.04 7.19 6.73 1krfB1 VAL 292 H 0.22 0.75 -0.07 -0.55 8.24 8.59 1krfB1 VAL 292 HA -0.11 -0.05 0.38 -0.75 4.13 3.60 1krfB1 VAL 292 HB 0.12 0.19 0.15 -0.04 2.12 2.55 1krfB1 VAL 292 HG13 0.22 -0.03 -0.07 -0.04 0.97 1.05 1krfB1 VAL 292 HG23 0.29 0.08 0.03 -0.04 0.95 1.31 1krfB1 LEU 293 H 0.03 0.43 -0.32 -0.55 8.37 7.96 1krfB1 LEU 293 HA 0.03 -0.01 0.39 -0.75 4.35 4.01 1krfB1 LEU 293 HB2 0.05 0.13 0.17 -0.04 1.64 1.95 1krfB1 LEU 293 HB3 0.05 0.01 -0.43 -0.04 1.64 1.23 1krfB1 LEU 293 HG 0.05 -0.05 -0.04 -0.04 1.64 1.56 1krfB1 LEU 293 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1krfB1 LEU 293 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1krfB1 ALA 294 H -0.05 0.58 -0.03 -0.55 8.40 8.36 1krfB1 ALA 294 HA 0.07 0.06 0.34 -0.75 4.34 4.06 1krfB1 ALA 294 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 1krfB1 ALA 295 H -0.67 0.93 -0.05 -0.55 8.40 8.06 1krfB1 ALA 295 HA -0.48 -0.07 0.35 -0.75 4.34 3.38 1krfB1 ALA 295 HB3 -1.71 0.01 0.07 -0.04 1.41 -0.27 1krfB1 GLU 296 H -0.13 0.65 -0.13 -0.55 8.60 8.44 1krfB1 GLU 296 HA 0.04 -0.03 0.44 -0.75 4.29 3.99 1krfB1 GLU 296 HB2 0.04 0.14 0.16 -0.04 2.09 2.38 1krfB1 GLU 296 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 1krfB1 GLU 296 HG2 0.30 -0.11 0.01 -0.04 2.34 2.50 1krfB1 GLU 296 HG3 0.25 0.26 0.14 -0.04 2.34 2.95 1krfB1 SER 297 H -0.01 0.83 -0.03 -0.55 8.46 8.71 1krfB1 SER 297 HA 0.07 -0.01 0.43 -0.75 4.49 4.22 1krfB1 SER 297 HB2 0.07 0.08 0.14 -0.04 3.95 4.21 1krfB1 SER 297 HB3 0.07 -0.15 -0.05 -0.04 3.93 3.77 1krfB1 THR 298 H -0.00 0.85 -0.16 -0.55 8.28 8.42 1krfB1 THR 298 HA -0.02 -0.05 0.40 -0.75 4.39 3.96 1krfB1 THR 298 HB 0.06 0.16 0.16 -0.04 4.32 4.66 1krfB1 THR 298 HG23 -0.37 -0.04 -0.15 -0.04 1.22 0.62 1krfB1 ILE 299 H -0.22 0.63 -0.04 -0.55 8.25 8.07 1krfB1 ILE 299 HA -0.79 -0.04 0.37 -0.75 4.18 2.97 1krfB1 ILE 299 HB -0.29 0.11 0.12 -0.04 1.89 1.80 1krfB1 ILE 299 HG12 -2.40 -0.09 0.02 -0.04 1.49 -1.02 1krfB1 ILE 299 HG13 -0.38 0.29 0.12 -0.04 1.21 1.19 1krfB1 ILE 299 HG23 -0.53 -0.02 -0.06 -0.04 0.93 0.28 1krfB1 ILE 299 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 1krfB1 LYS 300 H -0.22 0.42 -0.39 -0.55 8.42 7.67 1krfB1 LYS 300 HA -0.29 0.08 0.65 -0.75 4.32 4.00 1krfB1 LYS 300 HB2 -0.20 0.03 0.09 -0.04 1.87 1.74 1krfB1 LYS 300 HB3 -0.36 0.04 0.10 -0.04 1.79 1.53 1krfB1 LYS 300 HG2 -0.23 -0.05 0.00 -0.04 1.46 1.14 1krfB1 LYS 300 HG3 -0.70 0.00 0.00 -0.04 1.46 0.72 1krfB1 LYS 300 HD2 -0.24 0.05 0.11 -0.04 1.69 1.57 1krfB1 LYS 300 HD3 -0.16 -0.04 0.01 -0.04 1.68 1.45 1krfB1 LYS 300 HE2 -0.18 0.01 0.04 -0.04 2.99 2.82 1krfB1 LYS 300 HE3 -0.12 -0.03 0.02 -0.04 2.99 2.83 1krfB1 HIS 301 H -0.21 0.39 0.01 -0.55 8.41 8.06 1krfB1 HIS 301 HA -0.17 0.25 1.09 -0.75 4.63 5.04 1krfB1 HIS 301 HB2 -0.79 0.04 0.02 -0.04 3.26 2.48 1krfB1 HIS 301 HB3 -0.59 -0.07 0.00 -0.04 3.20 2.50 1krfB1 HIS 301 HD2 -0.04 -0.03 -0.00 -0.04 6.97 6.86 1krfB1 HIS 301 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 1krfB1 LEU 302 H -0.08 0.46 0.28 -0.55 8.37 8.49 1krfB1 LEU 302 HA 0.16 0.13 0.71 -0.75 4.35 4.59 1krfB1 LEU 302 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 1krfB1 LEU 302 HB3 0.05 -0.14 0.18 -0.04 1.64 1.68 1krfB1 LEU 302 HG 0.00 0.02 -0.04 -0.04 1.64 1.58 1krfB1 LEU 302 HD13 0.22 -0.03 -0.04 -0.04 0.93 1.04 1krfB1 LEU 302 HD23 0.14 0.11 -0.15 -0.04 0.89 0.95 1krfB1 LYS 303 H -0.08 0.20 -0.15 -0.55 8.42 7.84 1krfB1 LYS 303 HA 0.07 -0.01 0.42 -0.75 4.32 4.05 1krfB1 LYS 303 HB2 -0.11 0.04 0.13 -0.04 1.87 1.89 1krfB1 LYS 303 HB3 -0.12 0.05 -0.02 -0.04 1.79 1.65 1krfB1 LYS 303 HG2 -0.13 -0.00 -0.22 -0.04 1.46 1.07 1krfB1 LYS 303 HG3 0.20 -0.08 0.01 -0.04 1.46 1.56 1krfB1 LYS 303 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 1krfB1 LYS 303 HD3 -0.09 0.03 -0.02 -0.04 1.68 1.56 1krfB1 LYS 303 HE2 0.21 0.02 -0.08 -0.04 2.99 3.10 1krfB1 LYS 303 HE3 0.32 -0.05 -0.05 -0.04 2.99 3.17 1krfB1 SER 304 H 0.05 0.33 0.33 -0.55 8.46 8.63 1krfB1 SER 304 HA -0.03 0.12 0.67 -0.75 4.49 4.49 1krfB1 SER 304 HB2 0.29 0.11 -0.30 -0.04 3.95 4.01 1krfB1 SER 304 HB3 0.38 -0.05 -0.19 -0.04 3.93 4.02 1krfB1 HIS 305 H 0.07 0.19 0.14 -0.55 8.41 8.27 1krfB1 HIS 305 HA -0.23 0.41 1.02 -0.75 4.63 5.07 1krfB1 HIS 305 HB2 -0.02 -0.14 0.07 -0.04 3.26 3.13 1krfB1 HIS 305 HB3 -0.08 0.12 0.14 -0.04 3.20 3.34 1krfB1 HIS 305 HD2 -0.05 -0.08 -0.01 -0.04 6.97 6.79 1krfB1 HIS 305 HE1 -0.06 -0.10 -0.12 -0.04 7.75 7.42 1krfB1 PRO 306 HA 0.39 0.03 0.54 -0.51 4.44 4.89 1krfB1 PRO 306 HB2 0.05 -0.13 0.05 -0.04 2.28 2.20 1krfB1 PRO 306 HB3 0.37 0.10 0.15 -0.04 2.02 2.60 1krfB1 PRO 306 HG2 0.03 0.09 0.03 -0.04 2.03 2.13 1krfB1 PRO 306 HG3 -0.29 -0.09 -0.06 -0.04 2.03 1.54 1krfB1 PRO 306 HD2 -0.20 0.43 0.27 -0.04 3.68 4.13 1krfB1 PRO 306 HD3 -0.36 0.13 0.08 -0.04 3.65 3.45 1krfB1 LYS 307 H 0.35 0.15 0.18 -0.55 8.42 8.55 1krfB1 LYS 307 HA 0.12 0.11 0.38 -0.75 4.32 4.18 1krfB1 LYS 307 HB2 0.30 -0.05 0.16 -0.04 1.87 2.24 1krfB1 LYS 307 HB3 0.15 0.03 -0.01 -0.04 1.79 1.91 1krfB1 LYS 307 HG2 0.13 0.04 0.07 -0.04 1.46 1.66 1krfB1 LYS 307 HG3 0.22 0.01 0.13 -0.04 1.46 1.78 1krfB1 LYS 307 HD2 0.17 -0.04 0.06 -0.04 1.69 1.84 1krfB1 LYS 307 HD3 0.12 0.01 0.03 -0.04 1.68 1.80 1krfB1 LYS 307 HE2 0.12 -0.02 0.06 -0.04 2.99 3.10 1krfB1 LYS 307 HE3 0.09 -0.02 0.03 -0.04 2.99 3.04 1krfB1 SER 308 H 0.03 0.05 -0.11 -0.55 8.46 7.88 1krfB1 SER 308 HA -0.07 0.07 0.47 -0.75 4.49 4.21 1krfB1 SER 308 HB2 -0.30 0.30 0.17 -0.04 3.95 4.08 1krfB1 SER 308 HB3 -0.38 -0.13 0.05 -0.04 3.93 3.43 1krfB1 ARG 309 H -0.04 0.09 -0.78 -0.55 8.46 7.18 1krfB1 ARG 309 HA -0.10 0.14 0.69 -0.75 4.34 4.31 1krfB1 ARG 309 HB2 -0.10 -0.04 0.07 -0.04 1.90 1.79 1krfB1 ARG 309 HB3 -0.14 -0.08 0.04 -0.04 1.80 1.58 1krfB1 ARG 309 HG2 -0.18 0.05 -0.85 -0.04 1.67 0.64 1krfB1 ARG 309 HG3 -0.16 0.02 -0.64 -0.04 1.67 0.85 1krfB1 ARG 309 HD2 -0.12 -0.03 0.08 -0.04 3.22 3.10 1krfB1 ARG 309 HD3 -0.15 0.22 -0.04 -0.04 3.22 3.21 1krfB1 PRO 310 HA -0.03 0.12 0.42 -0.51 4.44 4.44 1krfB1 PRO 310 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.14 1krfB1 PRO 310 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1krfB1 PRO 310 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 1krfB1 PRO 310 HG3 0.02 0.13 0.05 -0.04 2.03 2.19 1krfB1 PRO 310 HD2 -0.06 0.02 0.07 -0.04 3.68 3.68 1krfB1 PRO 310 HD3 -0.04 0.24 -0.33 -0.04 3.65 3.48 1krfB1 ASP 311 H -0.14 0.09 -0.32 -0.55 8.40 7.48 1krfB1 ASP 311 HA -0.23 0.06 0.37 -0.75 4.63 4.08 1krfB1 ASP 311 HB2 -0.14 -0.03 0.08 -0.04 2.71 2.58 1krfB1 ASP 311 HB3 -0.11 -0.03 0.04 -0.04 2.70 2.56 1krfB1 LEU 312 H -0.31 0.44 -0.56 -0.55 8.37 7.40 1krfB1 LEU 312 HA -0.39 0.09 0.92 -0.75 4.35 4.22 1krfB1 LEU 312 HB2 -0.35 0.16 0.09 -0.04 1.64 1.50 1krfB1 LEU 312 HB3 -0.71 -0.06 -0.04 -0.04 1.64 0.79 1krfB1 LEU 312 HG -0.21 -0.08 -0.20 -0.04 1.64 1.11 1krfB1 LEU 312 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.74 1krfB1 LEU 312 HD23 -0.24 0.01 -0.12 -0.04 0.89 0.50 1krfB1 THR 313 H -0.55 0.14 0.16 -0.55 8.28 7.48 1krfB1 THR 313 HA -0.23 0.48 1.17 -0.75 4.39 5.05 1krfB1 THR 313 HB -0.33 -0.09 -0.07 -0.04 4.32 3.79 1krfB1 THR 313 HG23 -0.06 -0.02 -0.11 -0.04 1.22 0.99 1krfB1 PHE 314 H -0.19 0.73 0.32 -0.55 8.34 8.65 1krfB1 PHE 314 HA -0.16 0.07 0.76 -0.75 4.62 4.53 1krfB1 PHE 314 HB2 -1.20 0.04 -0.19 -0.04 3.15 1.77 1krfB1 PHE 314 HB3 -0.35 -0.04 -0.07 -0.04 3.06 2.56 1krfB1 PHE 314 HD2 -0.74 -0.02 -0.14 -0.04 7.28 6.34 1krfB1 PHE 314 HE2 -0.22 0.06 -0.31 -0.04 7.38 6.88 1krfB1 PHE 314 HZ -0.44 0.06 -0.17 -0.04 7.32 6.73 1krfB1 LEU 315 H 0.21 0.06 0.11 -0.55 8.37 8.20 1krfB1 LEU 315 HA 0.10 0.38 0.86 -0.75 4.35 4.94 1krfB1 LEU 315 HB2 0.02 -0.15 0.09 -0.04 1.64 1.56 1krfB1 LEU 315 HB3 -0.06 0.06 0.02 -0.04 1.64 1.62 1krfB1 LEU 315 HG -0.20 -0.06 -0.15 -0.04 1.64 1.20 1krfB1 LEU 315 HD13 -0.72 -0.02 -0.05 -0.04 0.93 0.11 1krfB1 LEU 315 HD23 -0.11 0.05 -0.21 -0.04 0.89 0.58 1krfB1 SER 316 H 0.21 0.52 0.26 -0.55 8.46 8.90 1krfB1 SER 316 HA 0.25 0.21 1.04 -0.75 4.49 5.24 1krfB1 SER 316 HB2 0.25 -0.01 0.05 -0.04 3.95 4.19 1krfB1 SER 316 HB3 0.46 -0.05 -0.11 -0.04 3.93 4.18 1krfB1 SER 317 H 0.11 0.34 0.40 -0.55 8.46 8.76 1krfB1 SER 317 HA 0.16 0.24 1.08 -0.75 4.49 5.22 1krfB1 SER 317 HB2 0.03 -0.07 0.17 -0.04 3.95 4.03 1krfB1 SER 317 HB3 0.06 0.07 0.06 -0.04 3.93 4.08 1krfB1 TYR 318 H 0.15 0.72 0.37 -0.55 8.29 8.98 1krfB1 TYR 318 HA -0.25 0.21 0.99 -0.75 4.56 4.76 1krfB1 TYR 318 HB2 -0.27 0.05 -0.17 -0.04 3.06 2.62 1krfB1 TYR 318 HB3 0.01 -0.00 0.09 -0.04 2.98 3.04 1krfB1 TYR 318 HD2 -0.69 0.02 -0.20 -0.04 7.15 6.24 1krfB1 TYR 318 HE2 -0.14 0.07 -0.16 -0.04 6.85 6.57 1krfB1 SER 319 H -0.49 0.42 0.10 -0.55 8.46 7.94 1krfB1 SER 319 HA -0.19 0.17 0.97 -0.75 4.49 4.68 1krfB1 SER 319 HB2 -0.12 -0.02 -0.01 -0.04 3.95 3.75 1krfB1 SER 319 HB3 -0.20 -0.12 0.21 -0.04 3.93 3.78 1krfB1 ASN 320 H -0.27 0.13 0.10 -0.55 8.53 7.94 1krfB1 ASN 320 HA -0.30 0.29 0.98 -0.75 4.76 4.98 1krfB1 ASN 320 HB2 -0.12 -0.06 0.18 -0.04 2.88 2.84 1krfB1 ASN 320 HB3 -0.10 0.05 0.09 -0.04 2.79 2.79 1krfB1 ASN 320 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.83 1krfB1 ASN 320 HD22 -0.09 -0.05 -0.04 -0.04 7.74 7.52 1krfB1 ARG 321 H -0.38 0.29 -0.04 -0.55 8.46 7.78 1krfB1 ARG 321 HA 0.23 0.08 0.34 -0.75 4.34 4.23 1krfB1 ARG 321 HB2 -0.01 0.28 0.01 -0.04 1.90 2.14 1krfB1 ARG 321 HB3 0.08 -0.01 0.07 -0.04 1.80 1.89 1krfB1 ARG 321 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.62 1krfB1 ARG 321 HG3 0.09 0.03 0.04 -0.04 1.67 1.78 1krfB1 ARG 321 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 1krfB1 ARG 321 HD3 -0.03 -0.02 -0.25 -0.04 3.22 2.89 1krfB1 ASN 322 H -0.17 0.08 -0.85 -0.55 8.53 7.04 1krfB1 ASN 322 HA 0.20 0.23 0.94 -0.75 4.76 5.37 1krfB1 ASN 322 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 1krfB1 ASN 322 HB3 -0.04 -0.11 0.01 -0.04 2.79 2.61 1krfB1 ASN 322 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1krfB1 ASN 322 HD22 -0.01 -0.11 -0.19 -0.04 7.74 7.39 1krfB1 TYR 323 H 0.37 0.18 0.19 -0.55 8.29 8.48 1krfB1 TYR 323 HA 0.16 0.32 1.02 -0.75 4.56 5.30 1krfB1 TYR 323 HB2 0.11 -0.06 0.09 -0.04 3.06 3.15 1krfB1 TYR 323 HB3 0.12 0.02 -0.05 -0.04 2.98 3.03 1krfB1 TYR 323 HD2 0.18 -0.05 -0.08 -0.04 7.15 7.16 1krfB1 TYR 323 HE2 0.10 0.19 -0.05 -0.04 6.85 7.04 1krfB1 ASP 324 H 0.10 0.66 0.31 -0.55 8.40 8.92 1krfB1 ASP 324 HA -0.04 0.13 0.86 -0.75 4.63 4.83 1krfB1 ASP 324 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.66 1krfB1 ASP 324 HB3 -0.03 -0.08 0.25 -0.04 2.70 2.80 1krfB1 LEU 325 H -0.20 0.19 0.07 -0.55 8.37 7.89 1krfB1 LEU 325 HA -0.53 0.21 0.58 -0.75 4.35 3.86 1krfB1 LEU 325 HB2 -0.45 -0.09 0.18 -0.04 1.64 1.24 1krfB1 LEU 325 HB3 -1.59 -0.04 0.02 -0.04 1.64 -0.02 1krfB1 LEU 325 HG 0.17 0.10 -0.10 -0.04 1.64 1.77 1krfB1 LEU 325 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 1krfB1 LEU 325 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 1krfB1 SER 326 H -0.53 0.61 0.18 -0.55 8.46 8.17 1krfB1 SER 326 HA -0.91 0.11 0.80 -0.75 4.49 3.74 1krfB1 SER 326 HB2 -0.31 0.10 0.14 -0.04 3.95 3.83 1krfB1 SER 326 HB3 -0.34 -0.03 -0.15 -0.04 3.93 3.36 1krfB1 SER 327 H -0.75 0.61 0.39 -0.55 8.46 8.15 1krfB1 SER 327 HA -0.27 0.09 0.73 -0.75 4.49 4.29 1krfB1 SER 327 HB2 0.07 0.28 -0.13 -0.04 3.95 4.12 1krfB1 SER 327 HB3 -1.03 0.01 -0.06 -0.04 3.93 2.81 1krfB1 GLN 328 H -0.35 0.13 0.24 -0.55 8.47 7.95 1krfB1 GLN 328 HA -0.40 0.37 1.13 -0.75 4.36 4.71 1krfB1 GLN 328 HB2 -0.01 -0.23 0.15 -0.04 2.15 2.02 1krfB1 GLN 328 HB3 0.01 0.01 0.29 -0.04 2.02 2.29 1krfB1 GLN 328 HG2 -0.09 0.16 0.02 -0.04 2.40 2.45 1krfB1 GLN 328 HG3 -0.15 -0.02 -0.28 -0.04 2.39 1.90 1krfB1 GLN 328 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1krfB1 GLN 328 HE22 -0.03 0.12 -0.03 -0.04 7.69 7.71 1krfB1 HIS 329 H 0.26 0.65 0.31 -0.55 8.41 9.08 1krfB1 HIS 329 HA 0.49 0.16 0.41 -0.75 4.63 4.94 1krfB1 HIS 329 HB2 0.31 0.31 0.20 -0.04 3.26 4.04 1krfB1 HIS 329 HB3 0.18 -0.13 0.15 -0.04 3.20 3.36 1krfB1 HIS 329 HD2 0.32 0.25 -0.20 -0.04 6.97 7.28 1krfB1 HIS 329 HE1 0.22 -0.15 -0.40 -0.04 7.75 7.38 1krfB1 LEU 330 H 0.21 0.12 -0.04 -0.55 8.37 8.11 1krfB1 LEU 330 HA 0.23 0.06 0.36 -0.75 4.35 4.25 1krfB1 LEU 330 HB2 0.12 -0.09 0.10 -0.04 1.64 1.74 1krfB1 LEU 330 HB3 0.13 0.02 -0.01 -0.04 1.64 1.75 1krfB1 LEU 330 HG 0.10 0.02 0.11 -0.04 1.64 1.83 1krfB1 LEU 330 HD13 0.05 -0.01 0.08 -0.04 0.93 1.01 1krfB1 LEU 330 HD23 0.04 0.01 0.04 -0.04 0.89 0.93 1krfB1 THR 331 H 0.16 0.11 -0.44 -0.55 8.28 7.55 1krfB1 THR 331 HA 0.46 0.20 0.40 -0.75 4.39 4.69 1krfB1 THR 331 HB 0.09 0.23 0.08 -0.04 4.32 4.68 1krfB1 THR 331 HG23 0.18 0.02 -0.04 -0.04 1.22 1.34 1krfB1 CYS 332 H 0.21 0.41 -0.40 -0.55 8.50 8.18 1krfB1 CYS 332 HA 0.06 0.07 0.35 -0.75 4.58 4.30 1krfB1 CYS 332 HB2 -0.02 0.15 0.01 -0.04 2.97 3.06 1krfB1 CYS 332 HB3 -0.07 -0.01 -0.01 -0.04 2.97 2.84 1krfB1 PHE 333 H 0.43 0.30 -0.68 -0.55 8.34 7.83 1krfB1 PHE 333 HA 0.09 0.12 0.47 -0.75 4.62 4.54 1krfB1 PHE 333 HB2 0.15 -0.00 0.06 -0.04 3.15 3.31 1krfB1 PHE 333 HB3 0.15 0.05 0.09 -0.04 3.06 3.31 1krfB1 PHE 333 HD2 0.22 0.11 -0.02 -0.04 7.28 7.54 1krfB1 PHE 333 HE2 0.37 0.11 0.00 -0.04 7.38 7.82 1krfB1 PHE 333 HZ 0.32 0.07 0.00 -0.04 7.32 7.67 1krfB1 ASP 334 H -0.44 0.55 -0.15 -0.55 8.40 7.82 1krfB1 ASP 334 HA -0.58 0.01 0.32 -0.75 4.63 3.63 1krfB1 ASP 334 HB2 -0.38 0.01 -0.02 -0.04 2.71 2.27 1krfB1 ASP 334 HB3 -0.37 0.03 0.14 -0.04 2.70 2.45 1krfB1 GLY 335 H -0.11 0.23 -0.20 -0.55 8.43 7.81 1krfB1 GLY 335 HA2 -0.08 0.04 0.44 -0.51 4.01 3.91 1krfB1 GLY 335 HA3 -0.05 0.13 0.28 -0.51 4.01 3.87 1krfB1 GLY 336 H 0.01 0.21 -0.25 -0.55 8.43 7.85 1krfB1 GLY 336 HA2 -0.06 0.04 0.38 -0.51 4.01 3.86 1krfB1 GLY 336 HA3 -0.07 0.07 0.27 -0.51 4.01 3.77 1krfB1 SER 337 H 0.05 0.36 -0.34 -0.55 8.46 7.98 1krfB1 SER 337 HA 0.01 0.04 0.48 -0.75 4.49 4.26 1krfB1 SER 337 HB2 0.35 -0.03 0.02 -0.04 3.95 4.25 1krfB1 SER 337 HB3 0.35 0.13 0.12 -0.04 3.93 4.48 1krfB1 PHE 338 H 0.39 0.56 0.02 -0.55 8.34 8.76 1krfB1 PHE 338 HA 0.48 0.02 0.42 -0.75 4.62 4.79 1krfB1 PHE 338 HB2 0.04 0.05 0.17 -0.04 3.15 3.37 1krfB1 PHE 338 HB3 0.19 0.18 0.03 -0.04 3.06 3.42 1krfB1 PHE 338 HD2 -0.02 0.07 -0.00 -0.04 7.28 7.28 1krfB1 PHE 338 HE2 -0.70 0.01 -0.05 -0.04 7.38 6.60 1krfB1 PHE 338 HZ -0.38 0.05 0.00 -0.04 7.32 6.94 1krfB1 LEU 339 H 0.13 0.47 -0.27 -0.55 8.37 8.16 1krfB1 LEU 339 HA 0.14 0.03 0.43 -0.75 4.35 4.20 1krfB1 LEU 339 HB2 -0.00 0.05 0.09 -0.04 1.64 1.74 1krfB1 LEU 339 HB3 0.06 0.02 -0.12 -0.04 1.64 1.55 1krfB1 LEU 339 HG 0.05 0.04 -0.06 -0.04 1.64 1.64 1krfB1 LEU 339 HD13 -0.01 -0.03 -0.27 -0.04 0.93 0.57 1krfB1 LEU 339 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1krfB1 LEU 340 H -0.12 0.59 -0.06 -0.55 8.37 8.23 1krfB1 LEU 340 HA 0.03 0.08 0.43 -0.75 4.35 4.14 1krfB1 LEU 340 HB2 -0.45 0.07 0.17 -0.04 1.64 1.39 1krfB1 LEU 340 HB3 -0.20 0.03 0.18 -0.04 1.64 1.61 1krfB1 LEU 340 HG 0.02 -0.04 -0.00 -0.04 1.64 1.58 1krfB1 LEU 340 HD13 -0.10 -0.01 -0.27 -0.04 0.93 0.50 1krfB1 LEU 340 HD23 0.19 0.00 0.07 -0.04 0.89 1.11 1krfB1 GLY 341 H -0.12 0.56 -0.18 -0.55 8.43 8.14 1krfB1 GLY 341 HA2 -0.26 0.08 0.46 -0.51 4.01 3.78 1krfB1 GLY 341 HA3 -0.75 0.06 0.27 -0.51 4.01 3.09 1krfB1 GLY 342 H 0.20 0.31 -0.54 -0.55 8.43 7.86 1krfB1 GLY 342 HA2 0.42 -0.03 0.56 -0.51 4.01 4.44 1krfB1 GLY 342 HA3 0.31 0.09 0.29 -0.51 4.01 4.20 1krfB1 THR 343 H 0.11 0.53 -0.10 -0.55 8.28 8.27 1krfB1 THR 343 HA 0.08 0.06 0.60 -0.75 4.39 4.37 1krfB1 THR 343 HB 0.07 0.05 0.13 -0.04 4.32 4.52 1krfB1 THR 343 HG23 0.07 0.10 0.13 -0.04 1.22 1.48 1krfB1 VAL 344 H 0.08 0.39 -0.08 -0.55 8.24 8.08 1krfB1 VAL 344 HA 0.08 0.19 0.37 -0.75 4.13 4.02 1krfB1 VAL 344 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 1krfB1 VAL 344 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.95 1krfB1 VAL 344 HG23 0.06 0.07 0.08 -0.04 0.95 1.12 1krfB1 LEU 345 H 0.13 0.41 -0.20 -0.55 8.37 8.17 1krfB1 LEU 345 HA 0.13 0.12 0.54 -0.75 4.35 4.39 1krfB1 LEU 345 HB2 0.26 0.06 0.09 -0.04 1.64 2.01 1krfB1 LEU 345 HB3 0.15 -0.06 0.07 -0.04 1.64 1.76 1krfB1 LEU 345 HG 0.08 0.03 0.07 -0.04 1.64 1.78 1krfB1 LEU 345 HD13 0.39 -0.02 -0.00 -0.04 0.93 1.25 1krfB1 LEU 345 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.74 1krfB1 ASP 346 H 0.11 0.06 -0.87 -0.55 8.40 7.15 1krfB1 ASP 346 HA 0.07 0.06 0.32 -0.75 4.63 4.32 1krfB1 ASP 346 HB2 0.05 0.05 -0.13 -0.04 2.71 2.64 1krfB1 ASP 346 HB3 0.05 0.18 0.04 -0.04 2.70 2.93 1krfB1 ARG 347 H 0.12 0.41 0.01 -0.55 8.46 8.45 1krfB1 ARG 347 HA -0.06 0.17 0.86 -0.75 4.34 4.56 1krfB1 ARG 347 HB2 0.14 0.02 0.17 -0.04 1.90 2.19 1krfB1 ARG 347 HB3 -0.55 -0.19 0.07 -0.04 1.80 1.09 1krfB1 ARG 347 HG2 0.04 0.18 -0.26 -0.04 1.67 1.60 1krfB1 ARG 347 HG3 -0.05 -0.00 -0.03 -0.04 1.67 1.55 1krfB1 ARG 347 HD2 -0.13 0.03 0.06 -0.04 3.22 3.14 1krfB1 ARG 347 HD3 -0.08 0.07 -0.02 -0.04 3.22 3.15 1krfB1 GLN 348 H -0.03 0.31 0.10 -0.55 8.47 8.31 1krfB1 GLN 348 HA 0.04 0.10 0.39 -0.75 4.36 4.13 1krfB1 GLN 348 HB2 0.00 0.10 0.10 -0.04 2.15 2.31 1krfB1 GLN 348 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 1krfB1 GLN 348 HG2 0.00 0.05 -0.00 -0.04 2.40 2.41 1krfB1 GLN 348 HG3 0.01 -0.04 -0.08 -0.04 2.39 2.24 1krfB1 GLN 348 HE21 0.03 0.05 -0.02 -0.04 6.97 6.98 1krfB1 GLN 348 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 1krfB1 ASP 349 H -0.11 0.12 -0.19 -0.55 8.40 7.68 1krfB1 ASP 349 HA 0.01 0.11 0.44 -0.75 4.63 4.43 1krfB1 ASP 349 HB2 -0.07 0.07 0.02 -0.04 2.71 2.69 1krfB1 ASP 349 HB3 -0.09 0.03 0.07 -0.04 2.70 2.67 1krfB1 PHE 350 H 0.01 0.23 -0.31 -0.55 8.34 7.72 1krfB1 PHE 350 HA 0.31 0.09 0.50 -0.75 4.62 4.76 1krfB1 PHE 350 HB2 0.25 0.11 0.13 -0.04 3.15 3.60 1krfB1 PHE 350 HB3 0.45 0.07 0.04 -0.04 3.06 3.58 1krfB1 PHE 350 HD2 0.26 0.04 -0.14 -0.04 7.28 7.40 1krfB1 PHE 350 HE2 0.08 0.04 -0.09 -0.04 7.38 7.36 1krfB1 PHE 350 HZ -0.04 0.08 0.01 -0.04 7.32 7.33 1krfB1 ILE 351 H 0.23 0.36 -0.12 -0.55 8.25 8.16 1krfB1 ILE 351 HA 0.19 0.05 0.33 -0.75 4.18 3.99 1krfB1 ILE 351 HB 0.09 0.07 0.12 -0.04 1.89 2.13 1krfB1 ILE 351 HG12 0.13 -0.00 -0.04 -0.04 1.49 1.54 1krfB1 ILE 351 HG13 0.17 0.11 -0.04 -0.04 1.21 1.41 1krfB1 ILE 351 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 1krfB1 ILE 351 HD13 0.07 0.00 -0.23 -0.04 0.88 0.69 1krfB1 ASP 352 H 0.11 0.58 -0.13 -0.55 8.40 8.41 1krfB1 ASP 352 HA 0.04 0.04 0.41 -0.75 4.63 4.37 1krfB1 ASP 352 HB2 0.07 0.06 0.08 -0.04 2.71 2.88 1krfB1 ASP 352 HB3 0.04 -0.01 0.01 -0.04 2.70 2.69 1krfB1 PHE 353 H 0.22 0.37 -0.33 -0.55 8.34 8.04 1krfB1 PHE 353 HA -0.12 0.07 0.47 -0.75 4.62 4.28 1krfB1 PHE 353 HB2 -0.07 0.11 0.13 -0.04 3.15 3.27 1krfB1 PHE 353 HB3 -0.14 0.08 0.13 -0.04 3.06 3.08 1krfB1 PHE 353 HD2 -1.05 0.02 -0.05 -0.04 7.28 6.15 1krfB1 PHE 353 HE2 -0.73 0.01 -0.08 -0.04 7.38 6.53 1krfB1 PHE 353 HZ -0.37 0.02 -0.15 -0.04 7.32 6.78 1krfB1 GLY 354 H 0.10 0.60 -0.22 -0.55 8.43 8.37 1krfB1 GLY 354 HA2 -0.26 -0.06 0.43 -0.51 4.01 3.61 1krfB1 GLY 354 HA3 0.05 0.12 0.29 -0.51 4.01 3.96 1krfB1 LEU 355 H -0.05 0.45 -0.39 -0.55 8.37 7.83 1krfB1 LEU 355 HA -0.07 -0.01 0.46 -0.75 4.35 3.98 1krfB1 LEU 355 HB2 -0.02 0.20 0.12 -0.04 1.64 1.91 1krfB1 LEU 355 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1krfB1 LEU 355 HG -0.03 0.22 0.04 -0.04 1.64 1.83 1krfB1 LEU 355 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1krfB1 LEU 355 HD23 -0.25 -0.02 -0.01 -0.04 0.89 0.56 1krfB1 GLU 356 H -0.20 0.35 -0.32 -0.55 8.60 7.87 1krfB1 GLU 356 HA -0.14 0.07 0.51 -0.75 4.29 3.98 1krfB1 GLU 356 HB2 -0.46 0.13 0.17 -0.04 2.09 1.88 1krfB1 GLU 356 HB3 -0.25 -0.01 0.04 -0.04 1.99 1.73 1krfB1 GLU 356 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.21 1krfB1 GLU 356 HG3 -0.08 0.32 0.16 -0.04 2.34 2.70 1krfB1 LEU 357 H -0.49 0.50 -0.11 -0.55 8.37 7.72 1krfB1 LEU 357 HA -0.32 0.17 0.41 -0.75 4.35 3.86 1krfB1 LEU 357 HB2 -0.35 0.12 0.14 -0.04 1.64 1.51 1krfB1 LEU 357 HB3 -0.26 -0.16 0.01 -0.04 1.64 1.19 1krfB1 LEU 357 HG -1.34 0.22 -0.04 -0.04 1.64 0.44 1krfB1 LEU 357 HD13 -0.62 -0.03 -0.19 -0.04 0.93 0.05 1krfB1 LEU 357 HD23 -0.46 0.01 -0.19 -0.04 0.89 0.20 1krfB1 VAL 358 H -0.10 0.42 -0.31 -0.55 8.24 7.70 1krfB1 VAL 358 HA 0.10 -0.04 0.43 -0.75 4.13 3.88 1krfB1 VAL 358 HB 0.05 0.13 0.16 -0.04 2.12 2.43 1krfB1 VAL 358 HG13 0.44 -0.01 -0.18 -0.04 0.97 1.18 1krfB1 VAL 358 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 1krfB1 ASP 359 H 0.02 0.51 -0.19 -0.55 8.40 8.19 1krfB1 ASP 359 HA 0.12 -0.01 0.44 -0.75 4.63 4.43 1krfB1 ASP 359 HB2 -0.09 0.14 0.17 -0.04 2.71 2.90 1krfB1 ASP 359 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 1krfB1 GLY 360 H -0.18 0.51 -0.15 -0.55 8.43 8.07 1krfB1 GLY 360 HA2 -0.39 0.04 0.41 -0.51 4.01 3.56 1krfB1 GLY 360 HA3 -0.41 0.26 0.37 -0.51 4.01 3.73 1krfB1 CYS 361 H -0.02 0.53 -0.11 -0.55 8.50 8.35 1krfB1 CYS 361 HA -0.13 -0.01 0.42 -0.75 4.58 4.10 1krfB1 CYS 361 HB2 -0.02 0.14 0.15 -0.04 2.97 3.20 1krfB1 CYS 361 HB3 -0.17 -0.12 0.04 -0.04 2.97 2.68 1krfB1 GLU 362 H 0.00 0.57 -0.24 -0.55 8.60 8.38 1krfB1 GLU 362 HA 0.02 -0.04 0.41 -0.75 4.29 3.92 1krfB1 GLU 362 HB2 -0.36 -0.03 0.10 -0.04 2.09 1.76 1krfB1 GLU 362 HB3 -0.41 0.14 0.21 -0.04 1.99 1.88 1krfB1 GLU 362 HG2 -3.77 -0.04 -0.03 -0.04 2.34 -1.54 1krfB1 GLU 362 HG3 -1.01 0.05 -0.23 -0.04 2.34 1.11 1krfB1 ALA 363 H -0.16 0.50 -0.40 -0.55 8.40 7.80 1krfB1 ALA 363 HA -0.14 0.01 0.36 -0.75 4.34 3.81 1krfB1 ALA 363 HB3 -0.09 0.08 0.06 -0.04 1.41 1.42 1krfB1 THR 364 H -0.20 0.34 -0.25 -0.55 8.28 7.62 1krfB1 THR 364 HA -0.07 0.07 0.32 -0.75 4.39 3.96 1krfB1 THR 364 HB -0.86 -0.10 0.01 -0.04 4.32 3.32 1krfB1 THR 364 HG23 -1.80 0.05 -0.08 -0.04 1.22 -0.65 1krfB1 TYR 365 H 0.09 0.31 -0.56 -0.55 8.29 7.58 1krfB1 TYR 365 HA -0.06 -0.03 0.20 -0.75 4.56 3.93 1krfB1 TYR 365 HB2 -0.08 0.14 0.14 -0.04 3.06 3.22 1krfB1 TYR 365 HB3 -0.06 0.12 -0.12 -0.04 2.98 2.88 1krfB1 TYR 365 HD2 -0.08 0.18 -0.02 -0.04 7.15 7.19 1krfB1 TYR 365 HE2 -0.07 0.02 0.00 -0.04 6.85 6.77 1krfB1 ASN 366 H -0.03 0.56 0.04 -0.55 8.53 8.55 1krfB1 ASN 366 HA -0.01 0.11 0.47 -0.75 4.76 4.58 1krfB1 ASN 366 HB2 -0.07 -0.02 0.14 -0.04 2.88 2.89 1krfB1 ASN 366 HB3 -0.14 -0.05 0.07 -0.04 2.79 2.63 1krfB1 ASN 366 HD21 -0.34 -0.03 -0.11 -0.04 7.03 6.50 1krfB1 ASN 366 HD22 -0.44 -0.07 -0.03 -0.04 7.74 7.16 1krfB1 SER 367 H 0.06 0.12 -0.88 -0.55 8.46 7.22 1krfB1 SER 367 HA -0.00 0.14 0.72 -0.75 4.49 4.60 1krfB1 SER 367 HB2 0.22 0.03 -0.04 -0.04 3.95 4.12 1krfB1 SER 367 HB3 -0.13 -0.13 0.04 -0.04 3.93 3.66 1krfB1 THR 368 H 0.07 0.29 -0.24 -0.55 8.28 7.85 1krfB1 THR 368 HA 0.15 0.09 0.69 -0.75 4.39 4.57 1krfB1 THR 368 HB 0.00 -0.09 0.02 -0.04 4.32 4.22 1krfB1 THR 368 HG23 0.11 0.06 -0.01 -0.04 1.22 1.34 1krfB1 LEU 369 H 0.01 0.06 0.22 -0.55 8.37 8.11 1krfB1 LEU 369 HA 0.01 0.13 0.37 -0.75 4.35 4.11 1krfB1 LEU 369 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 1krfB1 LEU 369 HB3 -0.01 -0.06 -0.14 -0.04 1.64 1.38 1krfB1 LEU 369 HG 0.00 0.03 -0.03 -0.04 1.64 1.60 1krfB1 LEU 369 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.66 1krfB1 LEU 369 HD23 -0.01 0.01 -0.31 -0.04 0.89 0.54 1krfB1 THR 370 H -0.03 0.44 0.10 -0.55 8.28 8.23 1krfB1 THR 370 HA -0.03 0.09 0.45 -0.75 4.39 4.14 1krfB1 THR 370 HB -0.07 0.01 0.07 -0.04 4.32 4.30 1krfB1 THR 370 HG23 -0.03 -0.03 0.03 -0.04 1.22 1.15 1krfB1 LYS 371 H -0.04 0.11 -0.60 -0.55 8.42 7.33 1krfB1 LYS 371 HA -0.03 0.25 0.22 -0.75 4.32 4.00 1krfB1 LYS 371 HB2 -0.04 0.32 -0.00 -0.04 1.87 2.11 1krfB1 LYS 371 HB3 -0.00 -0.11 0.18 -0.04 1.79 1.82 1krfB1 LYS 371 HG2 -0.00 -0.08 -0.05 -0.04 1.46 1.29 1krfB1 LYS 371 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1krfB1 LYS 371 HD2 -0.01 0.15 -0.27 -0.04 1.69 1.52 1krfB1 LYS 371 HD3 -0.01 -0.01 -0.22 -0.04 1.68 1.40 1krfB1 LYS 371 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1krfB1 LYS 371 HE3 0.00 -0.11 -0.03 -0.04 2.99 2.80 1krfB1 ILE 372 H -0.19 0.07 -0.13 -0.55 8.25 7.45 1krfB1 ILE 372 HA -0.86 0.10 0.79 -0.75 4.18 3.46 1krfB1 ILE 372 HB -0.31 -0.07 -0.01 -0.04 1.89 1.46 1krfB1 ILE 372 HG12 -0.31 0.08 -0.19 -0.04 1.49 1.02 1krfB1 ILE 372 HG13 -0.21 0.13 -0.52 -0.04 1.21 0.57 1krfB1 ILE 372 HG23 -0.90 0.03 -0.07 -0.04 0.93 -0.05 1krfB1 ILE 372 HD13 -0.28 -0.01 -0.22 -0.04 0.88 0.33 1krfB1 GLY 373 H -2.42 0.03 0.04 -0.55 8.43 5.53 1krfB1 GLY 373 HA2 -0.20 0.39 0.31 -0.51 4.01 4.00 1krfB1 GLY 373 HA3 -0.21 -0.04 0.11 -0.51 4.01 3.36 1krfB1 PRO 374 HA 0.14 0.13 0.51 -0.51 4.44 4.71 1krfB1 PRO 374 HB2 0.26 0.07 0.14 -0.04 2.28 2.71 1krfB1 PRO 374 HB3 0.17 -0.03 0.10 -0.04 2.02 2.22 1krfB1 PRO 374 HG2 0.35 -0.07 -0.18 -0.04 2.03 2.09 1krfB1 PRO 374 HG3 0.18 0.04 -0.06 -0.04 2.03 2.15 1krfB1 PRO 374 HD2 -0.22 0.06 0.09 -0.04 3.68 3.58 1krfB1 PRO 374 HD3 0.05 0.26 0.13 -0.04 3.65 4.06 1krfB1 ASP 375 H 0.18 0.37 0.31 -0.55 8.40 8.71 1krfB1 ASP 375 HA 0.26 -0.06 0.57 -0.75 4.63 4.65 1krfB1 ASP 375 HB2 0.09 0.33 0.18 -0.04 2.71 3.26 1krfB1 ASP 375 HB3 0.10 -0.01 0.11 -0.04 2.70 2.85 1krfB1 SER 376 H 0.24 0.37 0.12 -0.55 8.46 8.64 1krfB1 SER 376 HA -0.16 0.18 0.78 -0.75 4.49 4.54 1krfB1 SER 376 HB2 -0.10 0.12 0.13 -0.04 3.95 4.06 1krfB1 SER 376 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.78 1krfB1 TRP 377 H -0.59 0.57 0.34 -0.55 7.97 7.74 1krfB1 TRP 377 HA 0.04 0.02 0.88 -0.75 4.62 4.82 1krfB1 TRP 377 HB2 -0.01 0.16 0.04 -0.04 3.23 3.38 1krfB1 TRP 377 HB3 -0.11 -0.02 -0.24 -0.04 3.23 2.83 1krfB1 TRP 377 HD1 -0.12 0.08 -0.38 -0.04 7.22 6.77 1krfB1 TRP 377 HE1 -1.97 0.06 -0.22 -0.04 10.20 8.03 1krfB1 TRP 377 HE3 -0.08 -0.07 -0.50 -0.04 7.59 6.90 1krfB1 TRP 377 HZ2 -0.27 0.02 -0.16 -0.04 7.44 6.99 1krfB1 TRP 377 HZ3 0.02 0.04 -0.41 -0.04 7.13 6.74 1krfB1 TRP 377 HH2 -0.07 -0.00 -0.23 -0.04 7.19 6.85 1krfB1 GLY 378 H -0.16 0.59 0.37 -0.55 8.43 8.68 1krfB1 GLY 378 HA2 -0.39 0.17 1.01 -0.51 4.01 4.29 1krfB1 GLY 378 HA3 -0.42 0.01 0.40 -0.51 4.01 3.49 1krfB1 TRP 379 H -0.64 0.49 0.26 -0.55 7.97 7.53 1krfB1 TRP 379 HA 0.09 0.12 0.67 -0.75 4.62 4.75 1krfB1 TRP 379 HB2 0.40 -0.03 0.17 -0.04 3.23 3.74 1krfB1 TRP 379 HB3 0.35 0.14 -0.07 -0.04 3.23 3.61 1krfB1 TRP 379 HD1 0.21 -0.03 -0.15 -0.04 7.22 7.21 1krfB1 TRP 379 HE1 0.16 0.03 -0.25 -0.04 10.20 10.11 1krfB1 TRP 379 HE3 0.10 -0.06 -0.45 -0.04 7.59 7.13 1krfB1 TRP 379 HZ2 0.15 0.07 -0.39 -0.04 7.44 7.22 1krfB1 TRP 379 HZ3 -0.54 -0.09 -0.29 -0.04 7.13 6.16 1krfB1 TRP 379 HH2 -0.02 0.30 -0.33 -0.04 7.19 7.09 1krfB1 ASP 380 H -0.04 0.08 0.10 -0.55 8.40 8.00 1krfB1 ASP 380 HA -0.00 0.18 0.58 -0.75 4.63 4.63 1krfB1 ASP 380 HB2 -0.15 0.03 0.18 -0.04 2.71 2.73 1krfB1 ASP 380 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 1krfB1 PRO 381 HA -0.05 0.09 0.36 -0.51 4.44 4.33 1krfB1 PRO 381 HB2 0.07 0.01 0.06 -0.04 2.28 2.38 1krfB1 PRO 381 HB3 0.12 0.06 0.10 -0.04 2.02 2.25 1krfB1 PRO 381 HG2 0.16 0.07 0.14 -0.04 2.03 2.35 1krfB1 PRO 381 HG3 0.26 0.04 0.17 -0.04 2.03 2.45 1krfB1 PRO 381 HD2 0.09 0.05 0.26 -0.04 3.68 4.03 1krfB1 PRO 381 HD3 0.18 0.33 0.46 -0.04 3.65 4.57 1krfB1 LYS 382 H 0.01 0.08 -0.28 -0.55 8.42 7.67 1krfB1 LYS 382 HA -0.01 0.17 0.55 -0.75 4.32 4.27 1krfB1 LYS 382 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.78 1krfB1 LYS 382 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 1krfB1 LYS 382 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1krfB1 LYS 382 HG3 0.02 -0.04 0.01 -0.04 1.46 1.40 1krfB1 LYS 382 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1krfB1 LYS 382 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1krfB1 LYS 382 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 1krfB1 LYS 382 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1krfB1 LYS 383 H -0.06 0.42 -0.41 -0.55 8.42 7.81 1krfB1 LYS 383 HA -0.12 0.24 0.85 -0.75 4.32 4.54 1krfB1 LYS 383 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.79 1krfB1 LYS 383 HB3 -0.12 -0.02 0.13 -0.04 1.79 1.74 1krfB1 LYS 383 HG2 -0.05 0.10 -0.15 -0.04 1.46 1.33 1krfB1 LYS 383 HG3 -0.03 -0.11 -0.34 -0.04 1.46 0.94 1krfB1 LYS 383 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 1krfB1 LYS 383 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1krfB1 LYS 383 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 1krfB1 LYS 383 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1krfB1 VAL 384 H -0.19 0.24 -0.27 -0.55 8.24 7.48 1krfB1 VAL 384 HA -0.83 0.06 0.44 -0.75 4.13 3.05 1krfB1 VAL 384 HB -0.14 0.02 0.05 -0.04 2.12 2.01 1krfB1 VAL 384 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.72 1krfB1 VAL 384 HG23 -0.44 0.00 -0.12 -0.04 0.95 0.35 1krfB1 PRO 385 HA -0.11 0.08 0.38 -0.51 4.44 4.27 1krfB1 PRO 385 HB2 -0.04 -0.15 0.02 -0.04 2.28 2.07 1krfB1 PRO 385 HB3 -0.06 0.02 0.10 -0.04 2.02 2.05 1krfB1 PRO 385 HG2 -0.09 0.07 0.05 -0.04 2.03 2.02 1krfB1 PRO 385 HG3 -0.21 0.11 0.07 -0.04 2.03 1.97 1krfB1 PRO 385 HD2 -0.36 -0.01 0.12 -0.04 3.68 3.40 1krfB1 PRO 385 HD3 -1.12 0.38 0.32 -0.04 3.65 3.19 1krfB1 SER 386 H -0.04 0.17 0.18 -0.55 8.46 8.23 1krfB1 SER 386 HA -0.00 0.18 0.50 -0.75 4.49 4.41 1krfB1 SER 386 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 1krfB1 SER 386 HB3 -0.00 0.04 0.08 -0.04 3.93 4.01 1krfB1 ASP 387 H -0.00 0.08 -0.13 -0.55 8.40 7.80 1krfB1 ASP 387 HA 0.02 0.19 0.59 -0.75 4.63 4.68 1krfB1 ASP 387 HB2 0.01 0.05 0.13 -0.04 2.71 2.85 1krfB1 ASP 387 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 1krfB1 GLN 388 H 0.03 0.26 -0.56 -0.55 8.47 7.66 1krfB1 GLN 388 HA 0.11 0.21 0.91 -0.75 4.36 4.83 1krfB1 GLN 388 HB2 0.11 0.09 0.00 -0.04 2.15 2.31 1krfB1 GLN 388 HB3 0.25 -0.04 0.19 -0.04 2.02 2.37 1krfB1 GLN 388 HG2 -0.01 0.09 -0.03 -0.04 2.40 2.41 1krfB1 GLN 388 HG3 0.03 -0.07 -0.21 -0.04 2.39 2.11 1krfB1 GLN 388 HE21 0.15 0.54 0.13 -0.04 6.97 7.74 1krfB1 GLN 388 HE22 0.05 -0.06 0.01 -0.04 7.69 7.65 1krfB1 LYS 389 H 0.07 0.25 -0.25 -0.55 8.42 7.94 1krfB1 LYS 389 HA 0.15 0.08 0.30 -0.75 4.32 4.10 1krfB1 LYS 389 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 1krfB1 LYS 389 HB3 0.07 -0.01 0.07 -0.04 1.79 1.87 1krfB1 LYS 389 HG2 0.10 0.01 0.02 -0.04 1.46 1.55 1krfB1 LYS 389 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 1krfB1 LYS 389 HD2 0.06 -0.01 -0.17 -0.04 1.69 1.53 1krfB1 LYS 389 HD3 0.11 -0.03 -0.47 -0.04 1.68 1.25 1krfB1 LYS 389 HE2 0.06 0.01 -0.06 -0.04 2.99 2.96 1krfB1 LYS 389 HE3 0.10 0.01 -0.04 -0.04 2.99 3.02 1krfB1 GLU 390 H 0.10 0.11 -0.28 -0.55 8.60 7.99 1krfB1 GLU 390 HA 0.07 0.15 0.51 -0.75 4.29 4.26 1krfB1 GLU 390 HB2 0.08 -0.00 0.02 -0.04 2.09 2.15 1krfB1 GLU 390 HB3 0.05 0.05 -0.00 -0.04 1.99 2.05 1krfB1 GLU 390 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1krfB1 GLU 390 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1krfB1 PHE 391 H 0.24 0.06 -0.23 -0.55 8.34 7.86 1krfB1 PHE 391 HA -0.04 0.08 0.46 -0.75 4.62 4.36 1krfB1 PHE 391 HB2 0.01 -0.03 0.17 -0.04 3.15 3.26 1krfB1 PHE 391 HB3 0.04 0.07 0.22 -0.04 3.06 3.35 1krfB1 PHE 391 HD2 -0.08 0.05 0.07 -0.04 7.28 7.28 1krfB1 PHE 391 HE2 -0.39 0.10 -0.05 -0.04 7.38 7.00 1krfB1 PHE 391 HZ -0.10 0.03 -0.19 -0.04 7.32 7.02 1krfB1 TYR 392 H 0.33 0.64 -0.09 -0.55 8.29 8.63 1krfB1 TYR 392 HA -0.05 0.01 0.30 -0.75 4.56 4.06 1krfB1 TYR 392 HB2 0.30 -0.06 -0.17 -0.04 3.06 3.09 1krfB1 TYR 392 HB3 0.15 0.13 -0.02 -0.04 2.98 3.20 1krfB1 TYR 392 HD2 0.20 -0.00 -0.26 -0.04 7.15 7.04 1krfB1 TYR 392 HE2 0.24 0.06 -0.11 -0.04 6.85 7.00 1krfB1 GLU 393 H 0.05 0.17 -0.64 -0.55 8.60 7.63 1krfB1 GLU 393 HA -0.16 -0.02 0.35 -0.75 4.29 3.72 1krfB1 GLU 393 HB2 0.02 -0.01 0.27 -0.04 2.09 2.34 1krfB1 GLU 393 HB3 -0.05 0.02 0.08 -0.04 1.99 2.00 1krfB1 GLU 393 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 1krfB1 GLU 393 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1krfB1 LYS 394 H -0.19 0.29 -0.07 -0.55 8.42 7.90 1krfB1 LYS 394 HA -0.17 0.21 0.80 -0.75 4.32 4.40 1krfB1 LYS 394 HB2 -0.15 -0.01 0.03 -0.04 1.87 1.70 1krfB1 LYS 394 HB3 -0.11 -0.06 0.04 -0.04 1.79 1.62 1krfB1 LYS 394 HG2 -0.18 0.08 0.18 -0.04 1.46 1.49 1krfB1 LYS 394 HG3 -0.33 0.05 0.01 -0.04 1.46 1.15 1krfB1 LYS 394 HD2 -0.11 0.01 -0.02 -0.04 1.69 1.52 1krfB1 LYS 394 HD3 -0.07 -0.05 0.00 -0.04 1.68 1.52 1krfB1 LYS 394 HE2 -0.12 0.06 0.02 -0.04 2.99 2.91 1krfB1 LYS 394 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1krfB1 ALA 395 H -0.53 0.65 0.15 -0.55 8.40 8.12 1krfB1 ALA 395 HA -0.39 0.09 0.47 -0.75 4.34 3.76 1krfB1 ALA 395 HB3 -1.33 -0.01 0.03 -0.04 1.41 0.06 1krfB1 GLY 396 H -0.39 0.32 -0.20 -0.55 8.43 7.62 1krfB1 GLY 396 HA2 -0.29 0.01 0.14 -0.51 4.01 3.36 1krfB1 GLY 396 HA3 -0.04 0.16 0.56 -0.51 4.01 4.17 1krfB1 PHE 397 H -0.24 0.20 -0.09 -0.55 8.34 7.66 1krfB1 PHE 397 HA 0.51 0.12 0.52 -0.75 4.62 5.01 1krfB1 PHE 397 HB2 0.31 -0.02 0.00 -0.04 3.15 3.40 1krfB1 PHE 397 HB3 0.29 0.16 -0.37 -0.04 3.06 3.10 1krfB1 PHE 397 HD2 0.15 0.07 -0.54 -0.04 7.28 6.92 1krfB1 PHE 397 HE2 0.07 0.03 -0.28 -0.04 7.38 7.16 1krfB1 PHE 397 HZ 0.06 0.10 -0.09 -0.04 7.32 7.35 1krfB1 TYR 398 H -0.03 0.61 0.32 -0.55 8.29 8.64 1krfB1 TYR 398 HA 0.43 0.14 0.86 -0.75 4.56 5.24 1krfB1 TYR 398 HB2 0.18 0.01 0.04 -0.04 3.06 3.25 1krfB1 TYR 398 HB3 0.23 0.03 -0.05 -0.04 2.98 3.15 1krfB1 TYR 398 HD2 0.04 0.02 -0.30 -0.04 7.15 6.87 1krfB1 TYR 398 HE2 -0.05 0.03 -0.26 -0.04 6.85 6.53 1krfB1 ILE 399 H 0.30 0.15 0.13 -0.55 8.25 8.28 1krfB1 ILE 399 HA 0.42 0.12 0.70 -0.75 4.18 4.67 1krfB1 ILE 399 HB 0.09 0.00 0.10 -0.04 1.89 2.04 1krfB1 ILE 399 HG12 0.37 0.07 -0.04 -0.04 1.49 1.86 1krfB1 ILE 399 HG13 0.09 0.01 0.02 -0.04 1.21 1.29 1krfB1 ILE 399 HG23 0.16 -0.01 -0.23 -0.04 0.93 0.80 1krfB1 ILE 399 HD13 -0.07 0.01 -0.00 -0.04 0.88 0.77 1krfB1 SER 400 H 0.27 0.56 0.39 -0.55 8.46 9.13 1krfB1 SER 400 HA 0.19 0.17 0.70 -0.75 4.49 4.79 1krfB1 SER 400 HB2 0.17 -0.01 -0.14 -0.04 3.95 3.93 1krfB1 SER 400 HB3 0.10 -0.04 -0.30 -0.04 3.93 3.65 1krfB1 SER 401 H 0.17 0.29 0.12 -0.55 8.46 8.50 1krfB1 SER 401 HA 0.09 0.14 0.60 -0.75 4.49 4.56 1krfB1 SER 401 HB2 0.08 0.18 -0.06 -0.04 3.95 4.11 1krfB1 SER 401 HB3 0.10 -0.13 0.12 -0.04 3.93 3.98 1krfB1 GLY 402 H 0.08 0.26 0.14 -0.55 8.43 8.37 1krfB1 GLY 402 HA2 0.10 0.12 0.68 -0.51 4.01 4.40 1krfB1 GLY 402 HA3 0.06 0.00 0.45 -0.51 4.01 4.02 1krfB1 SER 403 H 0.09 -0.05 -0.25 -0.55 8.46 7.70 1krfB1 SER 403 HA 0.05 0.25 0.49 -0.75 4.49 4.53 1krfB1 SER 403 HB2 -0.13 0.12 0.10 -0.04 3.95 3.99 1krfB1 SER 403 HB3 0.12 0.03 0.15 -0.04 3.93 4.20 1krfB1 TYR 404 H -0.03 0.70 0.28 -0.55 8.29 8.69 1krfB1 TYR 404 HA -0.10 0.09 0.80 -0.75 4.56 4.60 1krfB1 TYR 404 HB2 -0.08 0.22 -0.07 -0.04 3.06 3.09 1krfB1 TYR 404 HB3 -0.08 0.03 0.17 -0.04 2.98 3.06 1krfB1 TYR 404 HD2 -0.11 0.11 0.02 -0.04 7.15 7.13 1krfB1 TYR 404 HE2 -0.03 0.10 -0.01 -0.04 6.85 6.87 1krfB1 VAL 405 H -0.40 0.15 0.02 -0.55 8.24 7.46 1krfB1 VAL 405 HA -0.37 0.24 0.95 -0.75 4.13 4.20 1krfB1 VAL 405 HB -0.10 -0.00 0.14 -0.04 2.12 2.12 1krfB1 VAL 405 HG13 -0.25 0.01 -0.12 -0.04 0.97 0.57 1krfB1 VAL 405 HG23 -0.06 -0.00 0.00 -0.04 0.95 0.85 1krfB1 LEU 406 H -1.50 0.22 -0.42 -0.55 8.37 6.12 1krfB1 LEU 406 HA -0.52 0.14 0.20 -0.75 4.35 3.41 1krfB1 LEU 406 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.57 1krfB1 LEU 406 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 1krfB1 LEU 406 HG -0.16 -0.09 -0.42 -0.04 1.64 0.93 1krfB1 LEU 406 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1krfB1 LEU 406 HD23 0.07 0.06 -0.16 -0.04 0.89 0.82 1krfB1 ARG 407 H -0.73 -0.05 -0.25 -0.55 8.46 6.88 1krfB1 ARG 407 HA -0.17 0.15 0.45 -0.75 4.34 4.03 1krfB1 ARG 407 HB2 -0.62 0.01 -0.01 -0.04 1.90 1.25 1krfB1 ARG 407 HB3 -0.07 -0.07 -0.02 -0.04 1.80 1.60 1krfB1 ARG 407 HG2 -0.25 0.08 -0.07 -0.04 1.67 1.38 1krfB1 ARG 407 HG3 -0.23 -0.10 -0.13 -0.04 1.67 1.17 1krfB1 ARG 407 HD2 -0.13 0.00 -0.01 -0.04 3.22 3.04 1krfB1 ARG 407 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1krfB1 PRO 408 HA 0.24 0.24 0.80 -0.51 4.44 5.21 1krfB1 PRO 408 HB2 0.28 0.07 -0.14 -0.04 2.28 2.45 1krfB1 PRO 408 HB3 0.20 0.06 -0.13 -0.04 2.02 2.11 1krfB1 PRO 408 HG2 0.10 0.05 -0.08 -0.04 2.03 2.05 1krfB1 PRO 408 HG3 0.05 0.08 -0.01 -0.04 2.03 2.11 1krfB1 PRO 408 HD2 -0.14 0.01 0.17 -0.04 3.68 3.68 1krfB1 PRO 408 HD3 -0.25 0.22 0.17 -0.04 3.65 3.75 1krfB1 GLU 409 H 0.23 0.11 -0.06 -0.55 8.60 8.33 1krfB1 GLU 409 HA 0.11 0.07 0.22 -0.75 4.29 3.94 1krfB1 GLU 409 HB2 0.20 0.08 -0.04 -0.04 2.09 2.29 1krfB1 GLU 409 HB3 0.17 -0.04 -0.24 -0.04 1.99 1.84 1krfB1 GLU 409 HG2 0.26 0.16 0.12 -0.04 2.34 2.84 1krfB1 GLU 409 HG3 0.19 0.03 0.04 -0.04 2.34 2.56 1krfB1 VAL 410 H -0.03 0.09 -0.34 -0.55 8.24 7.42 1krfB1 VAL 410 HA -0.43 0.13 0.44 -0.75 4.13 3.52 1krfB1 VAL 410 HB -0.54 -0.01 0.01 -0.04 2.12 1.55 1krfB1 VAL 410 HG13 -1.44 0.03 -0.19 -0.04 0.97 -0.67 1krfB1 VAL 410 HG23 -0.50 -0.00 -0.03 -0.04 0.95 0.38 1krfB1 ILE 411 H -0.14 0.12 -0.11 -0.55 8.25 7.58 1krfB1 ILE 411 HA -0.17 0.09 0.38 -0.75 4.18 3.73 1krfB1 ILE 411 HB 0.10 0.04 0.07 -0.04 1.89 2.06 1krfB1 ILE 411 HG12 0.15 0.07 0.04 -0.04 1.49 1.71 1krfB1 ILE 411 HG13 0.04 -0.10 0.03 -0.04 1.21 1.13 1krfB1 ILE 411 HG23 0.20 0.02 -0.16 -0.04 0.93 0.94 1krfB1 ILE 411 HD13 0.23 0.02 -0.04 -0.04 0.88 1.05 1krfB1 GLU 412 H -0.12 0.54 -0.31 -0.55 8.60 8.15 1krfB1 GLU 412 HA -0.89 0.06 0.33 -0.75 4.29 3.03 1krfB1 GLU 412 HB2 -0.37 -0.03 -0.10 -0.04 2.09 1.55 1krfB1 GLU 412 HB3 -0.08 0.11 0.05 -0.04 1.99 2.02 1krfB1 GLU 412 HG2 0.09 0.00 -0.33 -0.04 2.34 2.06 1krfB1 GLU 412 HG3 -0.57 0.02 -0.06 -0.04 2.34 1.69 1krfB1 SER 413 H -0.09 0.53 -0.12 -0.55 8.46 8.24 1krfB1 SER 413 HA 0.20 -0.03 0.47 -0.75 4.49 4.38 1krfB1 SER 413 HB2 -0.07 0.16 0.18 -0.04 3.95 4.18 1krfB1 SER 413 HB3 0.07 -0.08 0.01 -0.04 3.93 3.89 1krfB1 PHE 414 H 0.01 0.44 -0.29 -0.55 8.34 7.95 1krfB1 PHE 414 HA 0.09 -0.01 0.42 -0.75 4.62 4.36 1krfB1 PHE 414 HB2 0.12 0.12 0.13 -0.04 3.15 3.49 1krfB1 PHE 414 HB3 0.20 0.09 -0.02 -0.04 3.06 3.29 1krfB1 PHE 414 HD2 0.16 -0.05 -0.23 -0.04 7.28 7.12 1krfB1 PHE 414 HE2 -0.02 0.10 -0.05 -0.04 7.38 7.37 1krfB1 PHE 414 HZ -0.29 -0.03 -0.06 -0.04 7.32 6.89 1krfB1 TYR 415 H 0.24 0.55 -0.20 -0.55 8.29 8.33 1krfB1 TYR 415 HA 0.08 0.04 0.35 -0.75 4.56 4.27 1krfB1 TYR 415 HB2 0.01 0.06 0.10 -0.04 3.06 3.19 1krfB1 TYR 415 HB3 -0.23 0.19 0.21 -0.04 2.98 3.10 1krfB1 TYR 415 HD2 -0.35 0.02 -0.07 -0.04 7.15 6.71 1krfB1 TYR 415 HE2 -0.21 0.06 -0.16 -0.04 6.85 6.50 1krfB1 TYR 416 H 0.17 0.39 -0.16 -0.55 8.29 8.14 1krfB1 TYR 416 HA -0.24 0.05 0.35 -0.75 4.56 3.96 1krfB1 TYR 416 HB2 0.00 0.04 0.14 -0.04 3.06 3.20 1krfB1 TYR 416 HB3 -0.02 -0.04 -0.04 -0.04 2.98 2.84 1krfB1 TYR 416 HD2 0.02 0.05 -0.03 -0.04 7.15 7.16 1krfB1 TYR 416 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.86 1krfB1 ALA 417 H 0.03 0.48 -0.31 -0.55 8.40 8.05 1krfB1 ALA 417 HA -0.21 -0.02 0.36 -0.75 4.34 3.71 1krfB1 ALA 417 HB3 -0.73 0.03 0.10 -0.04 1.41 0.77 1krfB1 HIS 418 H 0.03 0.57 -0.18 -0.55 8.41 8.28 1krfB1 HIS 418 HA 0.04 -0.03 0.41 -0.75 4.63 4.29 1krfB1 HIS 418 HB2 0.02 -0.14 -0.05 -0.04 3.26 3.05 1krfB1 HIS 418 HB3 -0.11 0.17 0.10 -0.04 3.20 3.31 1krfB1 HIS 418 HD2 -0.09 0.04 -0.04 -0.04 6.97 6.84 1krfB1 HIS 418 HE1 -0.06 -0.03 -0.08 -0.04 7.75 7.53 1krfB1 ARG 419 H -0.27 0.52 -0.11 -0.55 8.46 8.05 1krfB1 ARG 419 HA -0.36 0.06 0.37 -0.75 4.34 3.66 1krfB1 ARG 419 HB2 -0.30 -0.01 0.03 -0.04 1.90 1.58 1krfB1 ARG 419 HB3 -0.21 0.07 -0.13 -0.04 1.80 1.49 1krfB1 ARG 419 HG2 -0.94 0.20 0.02 -0.04 1.67 0.90 1krfB1 ARG 419 HG3 -0.95 -0.14 -0.06 -0.04 1.67 0.48 1krfB1 ARG 419 HD2 -0.30 -0.03 -0.07 -0.04 3.22 2.78 1krfB1 ARG 419 HD3 -0.18 0.00 -0.06 -0.04 3.22 2.95 1krfB1 VAL 420 H -0.10 0.51 -0.24 -0.55 8.24 7.87 1krfB1 VAL 420 HA -0.03 0.08 0.53 -0.75 4.13 3.96 1krfB1 VAL 420 HB -0.03 0.03 0.07 -0.04 2.12 2.15 1krfB1 VAL 420 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.77 1krfB1 VAL 420 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 1krfB1 THR 421 H -0.06 0.62 0.08 -0.55 8.28 8.37 1krfB1 THR 421 HA -0.01 0.13 0.70 -0.75 4.39 4.47 1krfB1 THR 421 HB 0.08 -0.06 0.09 -0.04 4.32 4.38 1krfB1 THR 421 HG23 -0.02 0.00 0.04 -0.04 1.22 1.20 1krfB1 GLY 422 H -0.08 0.48 -0.02 -0.55 8.43 8.26 1krfB1 GLY 422 HA2 -0.20 0.16 0.32 -0.51 4.01 3.78 1krfB1 GLY 422 HA3 -0.07 0.08 0.55 -0.51 4.01 4.07 1krfB1 LYS 423 H 0.09 -0.01 -0.46 -0.55 8.42 7.48 1krfB1 LYS 423 HA -0.03 0.07 0.43 -0.75 4.32 4.03 1krfB1 LYS 423 HB2 0.12 -0.03 0.04 -0.04 1.87 1.96 1krfB1 LYS 423 HB3 -0.26 -0.14 0.03 -0.04 1.79 1.37 1krfB1 LYS 423 HG2 0.05 0.11 -0.06 -0.04 1.46 1.51 1krfB1 LYS 423 HG3 0.05 0.01 0.00 -0.04 1.46 1.47 1krfB1 LYS 423 HD2 -0.11 -0.07 0.03 -0.04 1.69 1.50 1krfB1 LYS 423 HD3 -0.05 0.06 -0.02 -0.04 1.68 1.63 1krfB1 LYS 423 HE2 -0.01 0.09 -0.00 -0.04 2.99 3.02 1krfB1 LYS 423 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 1krfB1 GLU 424 H -0.09 0.16 0.21 -0.55 8.60 8.33 1krfB1 GLU 424 HA -0.08 0.20 0.50 -0.75 4.29 4.15 1krfB1 GLU 424 HB2 -0.06 0.10 0.15 -0.04 2.09 2.24 1krfB1 GLU 424 HB3 -0.12 -0.03 0.09 -0.04 1.99 1.89 1krfB1 GLU 424 HG2 -0.08 0.02 0.01 -0.04 2.34 2.26 1krfB1 GLU 424 HG3 -0.12 -0.07 -0.01 -0.04 2.34 2.10 1krfB1 ILE 425 H -0.37 0.10 -0.10 -0.55 8.25 7.32 1krfB1 ILE 425 HA -0.41 0.10 0.36 -0.75 4.18 3.47 1krfB1 ILE 425 HB -0.49 0.04 0.08 -0.04 1.89 1.48 1krfB1 ILE 425 HG12 -1.87 -0.02 -0.22 -0.04 1.49 -0.65 1krfB1 ILE 425 HG13 -0.53 0.01 0.04 -0.04 1.21 0.69 1krfB1 ILE 425 HG23 -1.25 0.01 -0.06 -0.04 0.93 -0.41 1krfB1 ILE 425 HD13 -0.43 0.02 -0.04 -0.04 0.88 0.40 1krfB1 TYR 426 H -0.71 0.19 -0.34 -0.55 8.29 6.88 1krfB1 TYR 426 HA -0.73 0.04 0.38 -0.75 4.56 3.50 1krfB1 TYR 426 HB2 -0.12 0.13 -0.05 -0.04 3.06 2.99 1krfB1 TYR 426 HB3 -0.11 0.11 0.03 -0.04 2.98 2.97 1krfB1 TYR 426 HD2 -0.33 0.06 -0.09 -0.04 7.15 6.75 1krfB1 TYR 426 HE2 -0.18 0.02 -0.04 -0.04 6.85 6.61 1krfB1 ARG 427 H -0.25 0.25 -0.34 -0.55 8.46 7.57 1krfB1 ARG 427 HA -0.20 0.07 0.45 -0.75 4.34 3.91 1krfB1 ARG 427 HB2 -1.09 0.08 0.11 -0.04 1.90 0.96 1krfB1 ARG 427 HB3 -0.39 0.12 0.17 -0.04 1.80 1.65 1krfB1 ARG 427 HG2 -0.16 -0.06 -0.15 -0.04 1.67 1.25 1krfB1 ARG 427 HG3 -0.42 -0.10 -0.02 -0.04 1.67 1.08 1krfB1 ARG 427 HD2 -0.22 -0.12 0.02 -0.04 3.22 2.86 1krfB1 ARG 427 HD3 -0.55 0.59 0.15 -0.04 3.22 3.38 1krfB1 ASP 428 H -0.17 0.36 -0.24 -0.55 8.40 7.80 1krfB1 ASP 428 HA 0.20 0.04 0.47 -0.75 4.63 4.58 1krfB1 ASP 428 HB2 -0.13 0.20 0.21 -0.04 2.71 2.94 1krfB1 ASP 428 HB3 0.14 -0.04 0.01 -0.04 2.70 2.77 1krfB1 TRP 429 H -0.04 0.46 -0.11 -0.55 7.97 7.73 1krfB1 TRP 429 HA 0.00 0.03 0.40 -0.75 4.62 4.30 1krfB1 TRP 429 HB2 -0.59 0.12 0.12 -0.04 3.23 2.84 1krfB1 TRP 429 HB3 -0.81 -0.04 0.02 -0.04 3.23 2.35 1krfB1 TRP 429 HD1 -0.08 -0.05 -0.12 -0.04 7.22 6.93 1krfB1 TRP 429 HE1 -0.11 -0.00 -0.04 -0.04 10.20 10.00 1krfB1 TRP 429 HE3 -1.00 -0.01 -0.04 -0.04 7.59 6.50 1krfB1 TRP 429 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.23 1krfB1 TRP 429 HZ3 -0.01 -0.01 -0.16 -0.04 7.13 6.91 1krfB1 TRP 429 HH2 -0.08 0.02 -0.04 -0.04 7.19 7.05 1krfB1 VAL 430 H 0.29 0.35 -0.47 -0.55 8.24 7.86 1krfB1 VAL 430 HA 0.49 -0.03 0.44 -0.75 4.13 4.28 1krfB1 VAL 430 HB 0.25 0.24 0.15 -0.04 2.12 2.72 1krfB1 VAL 430 HG13 0.34 -0.01 -0.12 -0.04 0.97 1.15 1krfB1 VAL 430 HG23 0.32 0.05 -0.01 -0.04 0.95 1.28 1krfB1 TRP 431 H 0.54 0.46 -0.09 -0.55 7.97 8.33 1krfB1 TRP 431 HA 0.29 0.02 0.41 -0.75 4.62 4.58 1krfB1 TRP 431 HB2 0.34 0.06 0.12 -0.04 3.23 3.70 1krfB1 TRP 431 HB3 0.20 0.10 0.19 -0.04 3.23 3.67 1krfB1 TRP 431 HD1 0.10 0.01 -0.10 -0.04 7.22 7.19 1krfB1 TRP 431 HE1 0.07 -0.00 -0.06 -0.04 10.20 10.17 1krfB1 TRP 431 HE3 -0.27 0.05 -0.00 -0.04 7.59 7.32 1krfB1 TRP 431 HZ2 0.07 0.00 -0.04 -0.04 7.44 7.44 1krfB1 TRP 431 HZ3 -0.15 0.14 0.02 -0.04 7.13 7.11 1krfB1 TRP 431 HH2 0.11 0.00 -0.01 -0.04 7.19 7.25 1krfB1 ASN 432 H 0.35 0.69 -0.08 -0.55 8.53 8.95 1krfB1 ASN 432 HA 0.00 0.01 0.40 -0.75 4.76 4.41 1krfB1 ASN 432 HB2 0.22 0.05 0.11 -0.04 2.88 3.21 1krfB1 ASN 432 HB3 0.11 0.01 -0.00 -0.04 2.79 2.86 1krfB1 ASN 432 HD21 0.23 -0.05 -0.07 -0.04 7.03 7.10 1krfB1 ASN 432 HD22 0.23 -0.01 -0.07 -0.04 7.74 7.85 1krfB1 ALA 433 H 0.24 0.42 -0.31 -0.55 8.40 8.20 1krfB1 ALA 433 HA 0.16 0.14 0.49 -0.75 4.34 4.37 1krfB1 ALA 433 HB3 0.28 0.01 0.13 -0.04 1.41 1.78 1krfB1 PHE 434 H 0.24 0.66 -0.04 -0.55 8.34 8.64 1krfB1 PHE 434 HA -0.03 -0.06 0.38 -0.75 4.62 4.17 1krfB1 PHE 434 HB2 0.08 0.01 0.10 -0.04 3.15 3.29 1krfB1 PHE 434 HB3 -0.19 0.12 0.17 -0.04 3.06 3.12 1krfB1 PHE 434 HD2 -0.41 0.01 -0.08 -0.04 7.28 6.76 1krfB1 PHE 434 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.17 1krfB1 PHE 434 HZ 0.09 0.02 -0.02 -0.04 7.32 7.38 1krfB1 VAL 435 H -0.34 0.67 -0.16 -0.55 8.24 7.86 1krfB1 VAL 435 HA -0.56 -0.01 0.41 -0.75 4.13 3.22 1krfB1 VAL 435 HB -0.31 0.14 0.13 -0.04 2.12 2.03 1krfB1 VAL 435 HG13 -0.17 -0.02 -0.12 -0.04 0.97 0.62 1krfB1 VAL 435 HG23 -1.03 0.05 0.02 -0.04 0.95 -0.05 1krfB1 ALA 436 H -0.14 0.50 -0.18 -0.55 8.40 8.03 1krfB1 ALA 436 HA -0.10 0.02 0.45 -0.75 4.34 3.94 1krfB1 ALA 436 HB3 -0.08 0.07 0.11 -0.04 1.41 1.47 1krfB1 ILE 437 H -0.16 0.63 -0.12 -0.55 8.25 8.05 1krfB1 ILE 437 HA -0.09 -0.04 0.40 -0.75 4.18 3.69 1krfB1 ILE 437 HB -0.21 0.17 0.14 -0.04 1.89 1.95 1krfB1 ILE 437 HG12 -0.18 -0.13 0.01 -0.04 1.49 1.15 1krfB1 ILE 437 HG13 -0.09 0.30 0.08 -0.04 1.21 1.46 1krfB1 ILE 437 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1krfB1 ILE 437 HD13 0.14 -0.04 -0.09 -0.04 0.88 0.85 1krfB1 ASN 438 H -0.40 0.62 -0.14 -0.55 8.53 8.07 1krfB1 ASN 438 HA 0.09 -0.03 0.40 -0.75 4.76 4.47 1krfB1 ASN 438 HB2 -0.76 0.01 0.10 -0.04 2.88 2.19 1krfB1 ASN 438 HB3 -0.38 0.10 0.14 -0.04 2.79 2.61 1krfB1 ASN 438 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.85 1krfB1 ASN 438 HD22 -0.13 0.02 -0.08 -0.04 7.74 7.51 1krfB1 SER 439 H -0.12 0.49 -0.17 -0.55 8.46 8.10 1krfB1 SER 439 HA -0.04 0.12 0.72 -0.75 4.49 4.53 1krfB1 SER 439 HB2 -0.04 -0.07 0.08 -0.04 3.95 3.88 1krfB1 SER 439 HB3 -0.07 -0.02 0.08 -0.04 3.93 3.87 1krfB1 THR 440 H -0.04 0.47 -0.06 -0.55 8.28 8.10 1krfB1 THR 440 HA -0.01 0.10 0.70 -0.75 4.39 4.43 1krfB1 THR 440 HB -0.02 -0.02 0.06 -0.04 4.32 4.29 1krfB1 THR 440 HG23 -0.00 -0.06 -0.25 -0.04 1.22 0.86 1krfB1 CYS 441 H 0.07 0.59 0.11 -0.55 8.50 8.72 1krfB1 CYS 441 HA 0.08 0.19 0.82 -0.75 4.58 4.92 1krfB1 CYS 441 HB2 0.24 0.08 0.09 -0.04 2.97 3.33 1krfB1 CYS 441 HB3 0.18 0.00 0.21 -0.04 2.97 3.33 1krfB1 ARG 442 H 0.10 0.22 -0.17 -0.55 8.46 8.06 1krfB1 ARG 442 HA -0.25 0.06 0.66 -0.75 4.34 4.05 1krfB1 ARG 442 HB2 0.07 -0.02 0.23 -0.04 1.90 2.14 1krfB1 ARG 442 HB3 -0.06 0.06 0.15 -0.04 1.80 1.92 1krfB1 ARG 442 HG2 -0.23 -0.03 -0.18 -0.04 1.67 1.19 1krfB1 ARG 442 HG3 -0.54 0.07 0.11 -0.04 1.67 1.27 1krfB1 ARG 442 HD2 -0.13 -0.07 0.04 -0.04 3.22 3.02 1krfB1 ARG 442 HD3 -0.16 -0.00 0.01 -0.04 3.22 3.02 1krfB1 THR 443 H -0.17 0.67 0.30 -0.55 8.28 8.54 1krfB1 THR 443 HA -0.04 0.22 0.81 -0.75 4.39 4.63 1krfB1 THR 443 HB -0.04 -0.03 0.17 -0.04 4.32 4.37 1krfB1 THR 443 HG23 -0.02 0.03 -0.26 -0.04 1.22 0.93 1krfB1 ASP 444 H -0.02 0.16 0.14 -0.55 8.40 8.13 1krfB1 ASP 444 HA 0.07 0.13 0.41 -0.75 4.63 4.49 1krfB1 ASP 444 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.74 1krfB1 ASP 444 HB3 0.03 0.03 0.02 -0.04 2.70 2.74 1krfB1 SER 445 H -0.06 0.04 -0.15 -0.55 8.46 7.74 1krfB1 SER 445 HA -0.07 0.25 0.87 -0.75 4.49 4.79 1krfB1 SER 445 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.88 1krfB1 SER 445 HB3 -0.11 0.04 -0.03 -0.04 3.93 3.79 1krfB1 GLY 446 H -0.13 0.03 -0.24 -0.55 8.43 7.54 1krfB1 GLY 446 HA2 -0.49 0.14 0.26 -0.51 4.01 3.41 1krfB1 GLY 446 HA3 -0.15 -0.05 0.38 -0.51 4.01 3.67 1krfB1 PHE 447 H 0.03 0.17 0.13 -0.55 8.34 8.12 1krfB1 PHE 447 HA 0.02 0.36 0.80 -0.75 4.62 5.04 1krfB1 PHE 447 HB2 -0.08 -0.11 -0.01 -0.04 3.15 2.91 1krfB1 PHE 447 HB3 -0.01 0.04 -0.09 -0.04 3.06 2.96 1krfB1 PHE 447 HD2 -0.04 -0.04 -0.19 -0.04 7.28 6.97 1krfB1 PHE 447 HE2 0.03 0.14 -0.01 -0.04 7.38 7.50 1krfB1 PHE 447 HZ 0.09 -0.02 0.00 -0.04 7.32 7.35 1krfB1 ALA 448 H 0.13 0.72 0.27 -0.55 8.40 8.98 1krfB1 ALA 448 HA 0.03 0.22 1.08 -0.75 4.34 4.91 1krfB1 ALA 448 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 1krfB1 ALA 449 H -0.02 0.22 0.33 -0.55 8.40 8.38 1krfB1 ALA 449 HA -0.14 0.09 0.69 -0.75 4.34 4.22 1krfB1 ALA 449 HB3 -0.37 -0.04 0.15 -0.04 1.41 1.10 1krfB1 VAL 450 H -0.10 0.42 0.42 -0.55 8.24 8.44 1krfB1 VAL 450 HA 0.13 0.29 1.06 -0.75 4.13 4.86 1krfB1 VAL 450 HB 0.07 0.23 0.08 -0.04 2.12 2.46 1krfB1 VAL 450 HG13 0.07 0.05 -0.25 -0.04 0.97 0.80 1krfB1 VAL 450 HG23 0.09 -0.04 -0.01 -0.04 0.95 0.95 1krfB1 SER 451 H 0.20 0.63 0.34 -0.55 8.46 9.09 1krfB1 SER 451 HA 0.32 -0.02 0.63 -0.75 4.49 4.67 1krfB1 SER 451 HB2 0.15 -0.05 0.06 -0.04 3.95 4.06 1krfB1 SER 451 HB3 0.27 0.03 0.08 -0.04 3.93 4.27 1krfB1 ASP 452 H 0.07 0.83 0.04 -0.55 8.40 8.80 1krfB1 ASP 452 HA 0.05 0.14 0.79 -0.75 4.63 4.86 1krfB1 ASP 452 HB2 0.04 -0.00 -0.28 -0.04 2.71 2.43 1krfB1 ASP 452 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.60 1krfB1 VAL 453 H 0.03 0.80 0.24 -0.55 8.24 8.77 1krfB1 VAL 453 HA -0.02 0.09 0.42 -0.75 4.13 3.87 1krfB1 VAL 453 HB -0.09 0.10 0.11 -0.04 2.12 2.19 1krfB1 VAL 453 HG13 -0.02 0.09 -0.20 -0.04 0.97 0.80 1krfB1 VAL 453 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 1krfB1 ASN 454 H -0.01 0.03 -0.47 -0.55 8.53 7.53 1krfB1 ASN 454 HA -0.03 -0.01 1.03 -0.75 4.76 4.99 1krfB1 ASN 454 HB2 -0.09 -0.01 0.03 -0.04 2.88 2.77 1krfB1 ASN 454 HB3 -0.09 0.01 0.06 -0.04 2.79 2.73 1krfB1 ASN 454 HD21 -0.30 0.06 0.09 -0.04 7.03 6.84 1krfB1 ASN 454 HD22 -0.25 -0.04 0.07 -0.04 7.74 7.48 1krfB1 LYS 455 H -0.01 0.41 -0.25 -0.55 8.42 8.02 1krfB1 LYS 455 HA -0.01 0.20 0.89 -0.75 4.32 4.64 1krfB1 LYS 455 HB2 0.01 0.04 -0.07 -0.04 1.87 1.81 1krfB1 LYS 455 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1krfB1 LYS 455 HG2 -0.01 0.11 -0.06 -0.04 1.46 1.45 1krfB1 LYS 455 HG3 -0.01 -0.14 -0.26 -0.04 1.46 1.01 1krfB1 LYS 455 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1krfB1 LYS 455 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1krfB1 LYS 455 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1krfB1 LYS 455 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1krfB1 ALA 456 H -0.00 0.14 0.13 -0.55 8.40 8.12 1krfB1 ALA 456 HA -0.00 0.06 0.39 -0.75 4.34 4.03 1krfB1 ALA 456 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1krfB1 ASN 457 H -0.01 0.17 0.20 -0.55 8.53 8.34 1krfB1 ASN 457 HA -0.00 0.10 0.37 -0.75 4.76 4.47 1krfB1 ASN 457 HB2 0.01 0.16 0.03 -0.04 2.88 3.04 1krfB1 ASN 457 HB3 0.00 0.08 0.19 -0.04 2.79 3.03 1krfB1 ASN 457 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 1krfB1 ASN 457 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1krfB1 GLY 458 H -0.00 0.40 -0.32 -0.55 8.43 7.97 1krfB1 GLY 458 HA2 0.01 0.12 0.24 -0.51 4.01 3.87 1krfB1 GLY 458 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1krfB1 GLY 459 H 0.02 0.46 -0.48 -0.55 8.43 7.88 1krfB1 GLY 459 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 1krfB1 GLY 459 HA3 0.04 -0.11 0.61 -0.51 4.01 4.04 1krfB1 SER 460 H 0.07 0.03 0.27 -0.55 8.46 8.28 1krfB1 SER 460 HA 0.03 0.25 0.92 -0.75 4.49 4.94 1krfB1 SER 460 HB2 0.03 -0.11 0.07 -0.04 3.95 3.90 1krfB1 SER 460 HB3 0.01 0.11 -0.02 -0.04 3.93 3.98 1krfB1 LYS 461 H 0.04 0.15 0.13 -0.55 8.42 8.19 1krfB1 LYS 461 HA 0.14 0.24 0.82 -0.75 4.32 4.77 1krfB1 LYS 461 HB2 0.04 -0.08 0.08 -0.04 1.87 1.86 1krfB1 LYS 461 HB3 0.06 0.04 -0.03 -0.04 1.79 1.81 1krfB1 LYS 461 HG2 0.06 0.11 -0.05 -0.04 1.46 1.54 1krfB1 LYS 461 HG3 0.04 0.00 -0.05 -0.04 1.46 1.41 1krfB1 LYS 461 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 1krfB1 LYS 461 HD3 0.02 -0.08 -0.10 -0.04 1.68 1.47 1krfB1 LYS 461 HE2 0.00 0.04 -0.18 -0.04 2.99 2.82 1krfB1 LYS 461 HE3 0.03 0.05 -0.17 -0.04 2.99 2.86 1krfB1 TYR 462 H 0.29 0.80 0.28 -0.55 8.29 9.11 1krfB1 TYR 462 HA -0.01 0.10 0.59 -0.75 4.56 4.49 1krfB1 TYR 462 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.09 1krfB1 TYR 462 HB3 -0.02 -0.06 -0.08 -0.04 2.98 2.78 1krfB1 TYR 462 HD2 -0.00 0.03 -0.20 -0.04 7.15 6.94 1krfB1 TYR 462 HE2 0.01 -0.03 -0.18 -0.04 6.85 6.61 1krfB1 ASP 463 H 0.03 0.19 0.03 -0.55 8.40 8.10 1krfB1 ASP 463 HA 0.01 0.06 0.56 -0.75 4.63 4.51 1krfB1 ASP 463 HB2 -0.02 0.11 0.07 -0.04 2.71 2.82 1krfB1 ASP 463 HB3 -0.02 0.03 0.20 -0.04 2.70 2.87 1krfB1 ASN 464 H 0.06 0.57 -0.30 -0.55 8.53 8.32 1krfB1 ASN 464 HA 0.00 0.11 0.70 -0.75 4.76 4.82 1krfB1 ASN 464 HB2 0.07 0.08 -0.30 -0.04 2.88 2.68 1krfB1 ASN 464 HB3 0.08 -0.04 -0.09 -0.04 2.79 2.71 1krfB1 ASN 464 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.80 1krfB1 ASN 464 HD22 0.01 0.08 -0.03 -0.04 7.74 7.76 1krfB1 GLN 465 H -0.04 0.24 0.05 -0.55 8.47 8.17 1krfB1 GLN 465 HA -0.10 0.13 0.78 -0.75 4.36 4.42 1krfB1 GLN 465 HB2 -0.02 0.26 0.07 -0.04 2.15 2.43 1krfB1 GLN 465 HB3 -0.02 0.07 0.20 -0.04 2.02 2.23 1krfB1 GLN 465 HG2 -0.13 -0.03 -0.15 -0.04 2.40 2.05 1krfB1 GLN 465 HG3 -0.08 0.04 0.04 -0.04 2.39 2.35 1krfB1 GLN 465 HE21 0.10 0.11 0.00 -0.04 6.97 7.14 1krfB1 GLN 465 HE22 0.07 -0.12 0.02 -0.04 7.69 7.61 1krfB1 GLU 466 H -0.30 0.18 -0.01 -0.55 8.60 7.93 1krfB1 GLU 466 HA -0.28 0.03 0.45 -0.75 4.29 3.74 1krfB1 GLU 466 HB2 -1.37 0.14 0.06 -0.04 2.09 0.88 1krfB1 GLU 466 HB3 -1.55 -0.15 0.04 -0.04 1.99 0.30 1krfB1 GLU 466 HG2 -0.24 -0.02 -0.03 -0.04 2.34 2.01 1krfB1 GLU 466 HG3 -0.28 0.09 0.01 -0.04 2.34 2.12 1krfB1 SER 467 H -0.19 0.12 0.15 -0.55 8.46 7.99 1krfB1 SER 467 HA 0.10 0.17 0.43 -0.75 4.49 4.43 1krfB1 SER 467 HB2 0.06 0.15 -0.08 -0.04 3.95 4.03 1krfB1 SER 467 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.82 1krfB1 PHE 468 H -0.45 0.05 -0.31 -0.55 8.34 7.08 1krfB1 PHE 468 HA 0.05 0.13 0.41 -0.75 4.62 4.45 1krfB1 PHE 468 HB2 0.04 0.01 0.11 -0.04 3.15 3.27 1krfB1 PHE 468 HB3 0.03 0.03 0.05 -0.04 3.06 3.13 1krfB1 PHE 468 HD2 0.00 0.06 -0.15 -0.04 7.28 7.15 1krfB1 PHE 468 HE2 -0.05 0.11 -0.17 -0.04 7.38 7.23 1krfB1 PHE 468 HZ -0.06 0.02 -0.03 -0.04 7.32 7.20 1krfB1 LEU 469 H -0.13 0.38 -0.72 -0.55 8.37 7.36 1krfB1 LEU 469 HA 0.04 0.06 0.46 -0.75 4.35 4.16 1krfB1 LEU 469 HB2 -0.18 -0.01 0.03 -0.04 1.64 1.44 1krfB1 LEU 469 HB3 -0.37 0.05 0.05 -0.04 1.64 1.33 1krfB1 LEU 469 HG -0.18 0.01 -0.06 -0.04 1.64 1.37 1krfB1 LEU 469 HD13 -0.63 0.01 -0.34 -0.04 0.93 -0.08 1krfB1 LEU 469 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 1krfB1 PHE 470 H 0.07 0.27 -0.06 -0.55 8.34 8.06 1krfB1 PHE 470 HA 0.16 0.09 0.43 -0.75 4.62 4.55 1krfB1 PHE 470 HB2 0.09 0.06 0.05 -0.04 3.15 3.30 1krfB1 PHE 470 HB3 0.22 0.01 -0.04 -0.04 3.06 3.20 1krfB1 PHE 470 HD2 -0.34 -0.00 0.05 -0.04 7.28 6.95 1krfB1 PHE 470 HE2 -0.21 -0.01 -0.11 -0.04 7.38 7.01 1krfB1 PHE 470 HZ -0.09 0.11 -0.21 -0.04 7.32 7.08 1krfB1 ALA 471 H 0.24 0.18 -0.10 -0.55 8.40 8.17 1krfB1 ALA 471 HA 0.10 0.16 0.51 -0.75 4.34 4.37 1krfB1 ALA 471 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1krfB1 GLU 472 H 0.13 0.38 -0.17 -0.55 8.60 8.39 1krfB1 GLU 472 HA -0.17 0.29 1.08 -0.75 4.29 4.73 1krfB1 GLU 472 HB2 0.16 0.03 0.11 -0.04 2.09 2.35 1krfB1 GLU 472 HB3 0.23 -0.07 -0.10 -0.04 1.99 2.00 1krfB1 GLU 472 HG2 -0.02 0.23 -0.70 -0.04 2.34 1.81 1krfB1 GLU 472 HG3 0.09 -0.08 -0.12 -0.04 2.34 2.18 1krfB1 VAL 473 H 0.16 0.38 0.15 -0.55 8.24 8.38 1krfB1 VAL 473 HA 0.21 -0.03 0.32 -0.75 4.13 3.88 1krfB1 VAL 473 HB 0.07 0.13 0.18 -0.04 2.12 2.47 1krfB1 VAL 473 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.92 1krfB1 VAL 473 HG23 0.19 -0.01 -0.11 -0.04 0.95 0.98 1krfB1 MET 474 H 0.11 0.45 -0.18 -0.55 8.47 8.30 1krfB1 MET 474 HA 0.14 0.04 0.36 -0.75 4.52 4.31 1krfB1 MET 474 HB2 0.29 0.21 0.05 -0.04 2.15 2.65 1krfB1 MET 474 HB3 0.30 -0.01 -0.04 -0.04 2.03 2.24 1krfB1 MET 474 HG2 0.05 0.13 0.00 -0.04 2.63 2.77 1krfB1 MET 474 HG3 0.24 -0.06 -0.05 -0.04 2.56 2.65 1krfB1 MET 474 HE3 0.07 -0.00 -0.18 -0.04 2.10 1.95 1krfB1 LYS 475 H -0.01 0.14 -0.51 -0.55 8.42 7.49 1krfB1 LYS 475 HA -0.06 0.09 0.43 -0.75 4.32 4.02 1krfB1 LYS 475 HB2 -0.14 0.08 0.07 -0.04 1.87 1.84 1krfB1 LYS 475 HB3 -0.36 0.04 0.16 -0.04 1.79 1.58 1krfB1 LYS 475 HG2 -0.31 -0.09 -0.25 -0.04 1.46 0.76 1krfB1 LYS 475 HG3 -0.18 -0.03 0.01 -0.04 1.46 1.21 1krfB1 LYS 475 HD2 -0.23 0.08 0.10 -0.04 1.69 1.60 1krfB1 LYS 475 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.57 1krfB1 LYS 475 HE2 -0.07 -0.06 -0.02 -0.04 2.99 2.79 1krfB1 LYS 475 HE3 -0.17 -0.07 -0.17 -0.04 2.99 2.54 1krfB1 TYR 476 H -0.18 0.55 -0.02 -0.55 8.29 8.09 1krfB1 TYR 476 HA -0.41 0.04 0.34 -0.75 4.56 3.78 1krfB1 TYR 476 HB2 -0.02 0.09 -0.01 -0.04 3.06 3.09 1krfB1 TYR 476 HB3 -0.07 0.00 -0.17 -0.04 2.98 2.70 1krfB1 TYR 476 HD2 -0.49 -0.00 -0.08 -0.04 7.15 6.54 1krfB1 TYR 476 HE2 -0.38 -0.03 -0.09 -0.04 6.85 6.31 1krfB1 SER 477 H 0.14 0.39 -0.36 -0.55 8.46 8.08 1krfB1 SER 477 HA 0.21 -0.00 0.37 -0.75 4.49 4.32 1krfB1 SER 477 HB2 0.03 0.10 0.08 -0.04 3.95 4.12 1krfB1 SER 477 HB3 -0.17 -0.04 -0.03 -0.04 3.93 3.65 1krfB1 TYR 478 H 0.15 0.37 -0.33 -0.55 8.29 7.94 1krfB1 TYR 478 HA 0.05 0.02 0.45 -0.75 4.56 4.33 1krfB1 TYR 478 HB2 -0.05 0.04 0.10 -0.04 3.06 3.11 1krfB1 TYR 478 HB3 -0.07 0.13 0.20 -0.04 2.98 3.20 1krfB1 TYR 478 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.04 1krfB1 TYR 478 HE2 -0.00 0.08 -0.12 -0.04 6.85 6.77 1krfB1 LEU 479 H 0.03 0.70 0.03 -0.55 8.37 8.58 1krfB1 LEU 479 HA -0.05 0.04 0.34 -0.75 4.35 3.92 1krfB1 LEU 479 HB2 -0.27 0.02 0.08 -0.04 1.64 1.42 1krfB1 LEU 479 HB3 0.12 -0.03 -0.07 -0.04 1.64 1.62 1krfB1 LEU 479 HG 0.17 -0.01 -0.07 -0.04 1.64 1.69 1krfB1 LEU 479 HD13 -0.00 0.09 -0.03 -0.04 0.93 0.94 1krfB1 LEU 479 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.49 1krfB1 ALA 480 H 0.10 0.38 -0.45 -0.55 8.40 7.88 1krfB1 ALA 480 HA 0.22 0.01 0.37 -0.75 4.34 4.18 1krfB1 ALA 480 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1krfB1 HIS 481 H 0.02 0.39 -0.42 -0.55 8.41 7.85 1krfB1 HIS 481 HA -0.04 0.13 0.94 -0.75 4.63 4.90 1krfB1 HIS 481 HB2 -0.07 0.06 -0.03 -0.04 3.26 3.18 1krfB1 HIS 481 HB3 -0.11 -0.10 0.21 -0.04 3.20 3.15 1krfB1 HIS 481 HD2 -0.17 -0.09 -0.03 -0.04 6.97 6.63 1krfB1 HIS 481 HE1 0.33 -0.09 -0.09 -0.04 7.75 7.85 1krfB1 SER 482 H -0.12 0.24 -0.07 -0.55 8.46 7.96 1krfB1 SER 482 HA -0.15 0.04 0.69 -0.75 4.49 4.31 1krfB1 SER 482 HB2 -0.27 -0.08 0.09 -0.04 3.95 3.65 1krfB1 SER 482 HB3 -1.12 0.02 -0.02 -0.04 3.93 2.77 1krfB1 GLU 483 H -0.01 0.05 0.12 -0.55 8.60 8.20 1krfB1 GLU 483 HA -0.01 0.03 0.41 -0.75 4.29 3.97 1krfB1 GLU 483 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.15 1krfB1 GLU 483 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.02 1krfB1 GLU 483 HG2 0.05 -0.06 0.09 -0.04 2.34 2.37 1krfB1 GLU 483 HG3 0.01 0.13 -0.16 -0.04 2.34 2.27 1krfB1 ASP 484 H -0.03 0.02 0.15 -0.55 8.40 7.99 1krfB1 ASP 484 HA -0.03 0.10 0.40 -0.75 4.63 4.36 1krfB1 ASP 484 HB2 -0.04 0.00 0.14 -0.04 2.71 2.77 1krfB1 ASP 484 HB3 -0.06 -0.05 0.05 -0.04 2.70 2.59 1krfB1 ALA 485 H -0.14 0.33 0.23 -0.55 8.40 8.27 1krfB1 ALA 485 HA -0.39 0.11 0.48 -0.75 4.34 3.78 1krfB1 ALA 485 HB3 -1.14 0.03 -0.05 -0.04 1.41 0.20 1krfB1 ALA 486 H -0.58 0.18 0.15 -0.55 8.40 7.60 1krfB1 ALA 486 HA -0.08 0.15 0.46 -0.75 4.34 4.12 1krfB1 ALA 486 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1krfB1 TRP 487 H -0.78 0.04 -0.16 -0.55 7.97 6.52 1krfB1 TRP 487 HA -0.53 0.08 0.32 -0.75 4.62 3.74 1krfB1 TRP 487 HB2 -0.30 -0.00 0.01 -0.04 3.23 2.90 1krfB1 TRP 487 HB3 -0.70 -0.01 -0.00 -0.04 3.23 2.48 1krfB1 TRP 487 HD1 0.02 0.04 -0.46 -0.04 7.22 6.78 1krfB1 TRP 487 HE1 0.01 0.10 -0.11 -0.04 10.20 10.16 1krfB1 TRP 487 HE3 -0.27 -0.02 -0.04 -0.04 7.59 7.21 1krfB1 TRP 487 HZ2 0.02 0.10 -0.00 -0.04 7.44 7.52 1krfB1 TRP 487 HZ3 -0.07 -0.02 -0.21 -0.04 7.13 6.78 1krfB1 TRP 487 HH2 -0.03 0.05 -0.06 -0.04 7.19 7.12 1krfB1 GLN 488 H -0.02 0.20 -0.75 -0.55 8.47 7.35 1krfB1 GLN 488 HA 0.44 -0.01 0.43 -0.75 4.36 4.47 1krfB1 GLN 488 HB2 0.04 0.15 0.10 -0.04 2.15 2.40 1krfB1 GLN 488 HB3 0.14 0.10 0.00 -0.04 2.02 2.21 1krfB1 GLN 488 HG2 0.22 -0.12 -0.09 -0.04 2.40 2.37 1krfB1 GLN 488 HG3 0.03 -0.20 0.11 -0.04 2.39 2.29 1krfB1 GLN 488 HE21 0.16 0.22 0.00 -0.04 6.97 7.31 1krfB1 GLN 488 HE22 0.19 0.21 -0.15 -0.04 7.69 7.90 1krfB1 VAL 489 H 0.37 0.02 0.09 -0.55 8.24 8.18 1krfB1 VAL 489 HA 0.27 0.07 0.40 -0.75 4.13 4.12 1krfB1 VAL 489 HB -0.14 -0.03 0.02 -0.04 2.12 1.93 1krfB1 VAL 489 HG13 0.23 0.00 -0.11 -0.04 0.97 1.04 1krfB1 VAL 489 HG23 0.10 -0.01 0.01 -0.04 0.95 1.00 1krfB1 GLN 490 H 0.13 0.14 0.16 -0.55 8.47 8.36 1krfB1 GLN 490 HA 0.02 0.20 0.83 -0.75 4.36 4.66 1krfB1 GLN 490 HB2 0.06 -0.08 -0.27 -0.04 2.15 1.82 1krfB1 GLN 490 HB3 0.03 -0.05 0.01 -0.04 2.02 1.96 1krfB1 GLN 490 HG2 0.09 0.16 -0.32 -0.04 2.40 2.29 1krfB1 GLN 490 HG3 0.06 0.09 -0.16 -0.04 2.39 2.33 1krfB1 GLN 490 HE21 -0.02 -0.16 -0.04 -0.04 6.97 6.71 1krfB1 GLN 490 HE22 0.02 0.21 -0.01 -0.04 7.69 7.87 1krfB1 LYS 491 H 0.01 0.13 0.10 -0.55 8.42 8.10 1krfB1 LYS 491 HA 0.04 0.10 0.58 -0.75 4.32 4.29 1krfB1 LYS 491 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 1krfB1 LYS 491 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 1krfB1 LYS 491 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 1krfB1 LYS 491 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 1krfB1 LYS 491 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 1krfB1 LYS 491 HD3 -0.04 0.21 0.07 -0.04 1.68 1.87 1krfB1 LYS 491 HE2 -0.05 0.07 0.06 -0.04 2.99 3.03 1krfB1 LYS 491 HE3 -0.02 -0.11 0.05 -0.04 2.99 2.87 1krfB1 GLY 492 H 0.04 0.09 0.05 -0.55 8.43 8.07 1krfB1 GLY 492 HA2 0.05 0.37 0.34 -0.51 4.01 4.27 1krfB1 GLY 492 HA3 0.03 -0.07 0.38 -0.51 4.01 3.84 1krfB1 GLY 493 H 0.03 0.10 0.17 -0.55 8.43 8.17 1krfB1 GLY 493 HA2 0.02 0.19 0.74 -0.51 4.01 4.45 1krfB1 GLY 493 HA3 0.01 0.00 0.40 -0.51 4.01 3.91 1krfB1 LYS 494 H 0.03 0.46 -0.31 -0.55 8.42 8.04 1krfB1 LYS 494 HA 0.01 0.12 0.52 -0.75 4.32 4.22 1krfB1 LYS 494 HB2 0.02 0.15 0.03 -0.04 1.87 2.03 1krfB1 LYS 494 HB3 0.01 -0.03 0.08 -0.04 1.79 1.82 1krfB1 LYS 494 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 1krfB1 LYS 494 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.34 1krfB1 LYS 494 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1krfB1 LYS 494 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1krfB1 LYS 494 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1krfB1 LYS 494 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1krfB1 ASN 495 H 0.04 0.10 -0.40 -0.55 8.53 7.73 1krfB1 ASN 495 HA 0.09 0.03 0.51 -0.75 4.76 4.64 1krfB1 ASN 495 HB2 0.06 0.02 0.06 -0.04 2.88 2.98 1krfB1 ASN 495 HB3 0.11 0.11 -0.05 -0.04 2.79 2.92 1krfB1 ASN 495 HD21 0.13 0.15 0.11 -0.04 7.03 7.39 1krfB1 ASN 495 HD22 0.09 0.05 -0.00 -0.04 7.74 7.84 1krfB1 THR 496 H 0.14 0.16 0.28 -0.55 8.28 8.31 1krfB1 THR 496 HA -0.03 0.23 0.88 -0.75 4.39 4.72 1krfB1 THR 496 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 1krfB1 THR 496 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 1krfB1 PHE 497 H 0.26 0.11 0.14 -0.55 8.34 8.29 1krfB1 PHE 497 HA 0.03 0.26 0.86 -0.75 4.62 5.02 1krfB1 PHE 497 HB2 0.09 0.11 -0.07 -0.04 3.15 3.23 1krfB1 PHE 497 HB3 -0.06 -0.08 -0.22 -0.04 3.06 2.66 1krfB1 PHE 497 HD2 0.00 -0.05 -0.58 -0.04 7.28 6.60 1krfB1 PHE 497 HE2 0.04 0.00 -0.20 -0.04 7.38 7.18 1krfB1 PHE 497 HZ 0.07 0.08 -0.12 -0.04 7.32 7.31 1krfB1 VAL 498 H 0.12 0.85 0.22 -0.55 8.24 8.88 1krfB1 VAL 498 HA 0.23 0.13 0.79 -0.75 4.13 4.53 1krfB1 VAL 498 HB 0.10 0.10 -0.27 -0.04 2.12 2.02 1krfB1 VAL 498 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 1krfB1 VAL 498 HG23 0.07 0.03 -0.14 -0.04 0.95 0.87 1krfB1 TYR 499 H 0.48 0.15 0.04 -0.55 8.29 8.41 1krfB1 TYR 499 HA 0.17 0.15 0.51 -0.75 4.56 4.63 1krfB1 TYR 499 HB2 0.32 -0.03 0.04 -0.04 3.06 3.35 1krfB1 TYR 499 HB3 0.23 0.01 -0.12 -0.04 2.98 3.07 1krfB1 TYR 499 HD2 0.13 -0.10 -0.26 -0.04 7.15 6.88 1krfB1 TYR 499 HE2 0.02 0.13 -0.11 -0.04 6.85 6.85 1krfB1 ASN 500 H 0.18 0.59 0.18 -0.55 8.53 8.93 1krfB1 ASN 500 HA 0.09 0.11 0.46 -0.75 4.76 4.66 1krfB1 ASN 500 HB2 0.21 -0.05 0.11 -0.04 2.88 3.11 1krfB1 ASN 500 HB3 0.15 0.29 0.14 -0.04 2.79 3.34 1krfB1 ASN 500 HD21 0.22 0.34 0.13 -0.04 7.03 7.68 1krfB1 ASN 500 HD22 0.25 -0.01 0.07 -0.04 7.74 8.01 1krfB1 THR 501 H 0.48 0.15 0.10 -0.55 8.28 8.46 1krfB1 THR 501 HA 0.28 0.20 0.36 -0.75 4.39 4.47 1krfB1 THR 501 HB 0.12 0.04 0.10 -0.04 4.32 4.55 1krfB1 THR 501 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.10 1krfB1 GLU 502 H 0.16 0.07 -0.45 -0.55 8.60 7.83 1krfB1 GLU 502 HA 0.04 0.14 0.74 -0.75 4.29 4.45 1krfB1 GLU 502 HB2 0.07 -0.09 -0.12 -0.04 2.09 1.91 1krfB1 GLU 502 HB3 0.08 0.14 0.02 -0.04 1.99 2.20 1krfB1 GLU 502 HG2 0.12 0.06 0.01 -0.04 2.34 2.50 1krfB1 GLU 502 HG3 -0.08 0.01 0.09 -0.04 2.34 2.32 1krfB1 ALA 503 H 0.17 0.31 -0.44 -0.55 8.40 7.89 1krfB1 ALA 503 HA 0.26 0.05 0.16 -0.75 4.34 4.05 1krfB1 ALA 503 HB3 -0.29 0.06 -0.07 -0.04 1.41 1.07 1krfB1 HIS 504 H 0.12 -0.12 -0.33 -0.55 8.41 7.54 1krfB1 HIS 504 HA 0.01 0.29 0.75 -0.75 4.63 4.93 1krfB1 HIS 504 HB2 0.06 -0.21 -0.03 -0.04 3.26 3.05 1krfB1 HIS 504 HB3 0.03 0.14 -0.14 -0.04 3.20 3.18 1krfB1 HIS 504 HD2 0.05 0.08 -0.03 -0.04 6.97 7.03 1krfB1 HIS 504 HE1 0.04 0.23 0.12 -0.04 7.75 8.10 1krfB1 PRO 505 HA -0.45 0.03 0.27 -0.51 4.44 3.79 1krfB1 PRO 505 HB2 -0.14 0.01 0.00 -0.04 2.28 2.11 1krfB1 PRO 505 HB3 -0.52 0.09 -0.08 -0.04 2.02 1.48 1krfB1 PRO 505 HG2 -0.25 0.05 0.02 -0.04 2.03 1.82 1krfB1 PRO 505 HG3 -0.45 0.06 -0.06 -0.04 2.03 1.53 1krfB1 PRO 505 HD2 -0.02 0.05 0.14 -0.04 3.68 3.81 1krfB1 PRO 505 HD3 0.01 0.38 0.28 -0.04 3.65 4.28 1krfB1 ILE 506 H 0.04 0.84 0.32 -0.55 8.25 8.91 1krfB1 ILE 506 HA 0.10 0.12 0.86 -0.75 4.18 4.51 1krfB1 ILE 506 HB 0.02 0.06 0.07 -0.04 1.89 2.01 1krfB1 ILE 506 HG12 0.05 0.09 -0.14 -0.04 1.49 1.45 1krfB1 ILE 506 HG13 -0.01 -0.14 -0.11 -0.04 1.21 0.90 1krfB1 ILE 506 HG23 0.03 0.06 -0.17 -0.04 0.93 0.80 1krfB1 ILE 506 HD13 0.03 0.03 -0.16 -0.04 0.88 0.74 1krfB1 SER 507 H -0.09 0.07 0.11 -0.55 8.46 8.01 1krfB1 SER 507 HA -1.07 0.16 0.57 -0.75 4.49 3.40 1krfB1 SER 507 HB2 -0.50 -0.03 0.10 -0.04 3.95 3.47 1krfB1 SER 507 HB3 -0.16 -0.09 0.11 -0.04 3.93 3.75 1krfB1 VAL 508 H -0.31 0.61 0.26 -0.55 8.24 8.25 1krfB1 VAL 508 HA -0.17 -0.05 0.46 -0.75 4.13 3.62 1krfB1 VAL 508 HB -0.23 0.15 0.19 -0.04 2.12 2.19 1krfB1 VAL 508 HG13 -0.05 -0.00 -0.41 -0.04 0.97 0.46 1krfB1 VAL 508 HG23 -0.16 0.10 0.07 -0.04 0.95 0.91 1krfB1 ALA 509 H -0.89 0.69 0.31 -0.55 8.40 7.96 1krfB1 ALA 509 HA -0.40 -0.04 0.37 -0.75 4.34 3.51 1krfB1 ALA 509 HB3 -0.50 -0.04 0.09 -0.04 1.41 0.92 1krfB1 ARG 510 H -0.12 0.05 0.07 -0.55 8.46 7.90 1krfB1 ARG 510 HA -0.07 0.00 0.21 -0.75 4.34 3.72 1krfB1 ARG 510 HB2 -0.11 0.31 0.15 -0.04 1.90 2.21 1krfB1 ARG 510 HB3 -0.07 -0.03 0.08 -0.04 1.80 1.73 1krfB1 ARG 510 HG2 -0.12 -0.07 -0.38 -0.04 1.67 1.06 1krfB1 ARG 510 HG3 -0.08 -0.01 -0.08 -0.04 1.67 1.46 1krfB1 ARG 510 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 1krfB1 ARG 510 HD3 -0.07 0.01 0.04 -0.04 3.22 3.16