============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 4 1.000 4.133 0.444 -17.331 -99.200 -91.000 TYR 40 0.840 8.367 13.530 -27.174 -99.200 -91.000 HIS 45 0.900 9.474 28.839 -18.589 -99.200 -91.000 HIS 60 0.900 36.556 39.447 -7.293 -99.200 -91.000 PHE 63 1.000 31.566 28.331 -1.806 -99.200 -91.000 TYR 65 0.840 32.333 38.427 0.051 -99.200 -91.000 HIS 66 0.900 25.321 32.329 -4.454 -99.200 -91.000 PHE 67 1.000 24.092 32.641 4.626 -99.200 -91.000 HIS 68 0.900 24.753 40.149 3.733 -99.200 -91.000 TRP 76 1.040 17.559 38.831 7.256 -99.200 -91.000 TRP6 76 1.020 18.180 40.747 6.041 -99.200 -91.000 TYR 85 0.840 22.952 20.821 0.352 -99.200 -91.000 PHE 86 1.000 21.408 28.068 -4.304 -99.200 -91.000 HIS 88 0.900 29.288 26.576 1.834 -99.200 -91.000 HIS 89 0.900 26.468 20.792 -1.356 -99.200 -91.000 TRP 100 1.040 27.269 15.113 -16.813 -99.200 -91.000 TRP6 100 1.020 25.553 15.498 -15.259 -99.200 -91.000 TRP 104 1.040 28.661 26.058 -18.241 -99.200 -91.000 TRP6 104 1.020 26.602 26.844 -17.429 -99.200 -91.000 PHE 117 1.000 22.050 38.069 -15.735 -99.200 -91.000 TRP 126 1.040 29.454 29.582 -13.177 -99.200 -91.000 TRP6 126 1.020 30.604 27.538 -13.381 -99.200 -91.000 PHE 127 1.000 28.177 34.650 -19.913 -99.200 -91.000 PHE 134 1.000 18.932 25.159 -27.142 -99.200 -91.000 HIS 135 0.900 23.600 26.288 -25.521 -99.200 -91.000 HIS 138 0.900 17.783 20.850 -26.114 -99.200 -91.000 PHE 141 1.000 16.030 14.452 -23.741 -99.200 -91.000 PHE 147 1.000 23.479 8.437 -16.311 -99.200 -91.000 PHE 153 1.000 6.494 5.303 -17.806 -99.200 -91.000 HIS 156 0.900 2.871 8.072 -20.517 -99.200 -91.000 PHE 157 1.000 -2.138 16.529 -17.218 -99.200 -91.000 HIS 167 0.900 6.221 5.646 1.949 -99.200 -91.000 TYR 200 0.840 -0.154 36.437 -11.249 -99.200 -91.000 TYR 202 0.840 -1.798 40.917 -20.030 -99.200 -91.000 HIS 220 0.900 -2.905 12.929 -2.444 -99.200 -91.000 PHE 229 1.000 6.461 36.439 0.309 -99.200 -91.000 TYR 232 0.840 3.695 40.880 -11.606 -99.200 -91.000 HIS 233 0.900 12.649 40.452 -16.401 -99.200 -91.000 TYR 261 0.840 13.302 62.330 -16.314 -99.200 -91.000 TYR 263 0.840 10.720 55.070 -16.185 -99.200 -91.000 TYR 267 0.840 9.606 56.957 -9.993 -99.200 -91.000 TYR 282 0.840 24.088 54.108 -7.768 -99.200 -91.000 PHE 295 1.000 4.490 49.968 -16.761 -99.200 -91.000 TRP 296 1.040 0.728 50.695 -10.008 -99.200 -91.000 TRP6 296 1.020 -0.003 52.272 -8.379 -99.200 -91.000 HIS 297 0.900 5.300 54.763 -7.713 -99.200 -91.000 TRP 299 1.040 -0.931 53.319 -16.175 -99.200 -91.000 TRP6 299 1.020 -2.613 53.079 -14.541 -99.200 -91.000 TYR 314 0.840 8.752 53.285 -26.794 -99.200 -91.000 HIS 319 0.900 22.160 53.247 -25.359 -99.200 -91.000 HIS 326 0.900 23.384 41.875 -34.301 -99.200 -91.000 PHE 331 1.000 15.647 33.622 -27.496 -99.200 -91.000 TYR 339 0.840 7.420 36.266 -30.824 -99.200 -91.000 HIS 356 0.900 10.697 35.424 -14.891 -99.200 -91.000 TYR 357 0.840 11.301 31.352 -9.377 -99.200 -91.000 PHE 376 1.000 12.109 12.607 -1.042 -99.200 -91.000 HIS 387 0.900 14.839 30.696 -4.785 -99.200 -91.000 PHE 403 1.000 18.589 23.130 -2.639 -99.200 -91.000 TRP 449 1.040 -10.985 25.056 -21.757 -99.200 -91.000 TRP6 449 1.020 -8.756 25.669 -21.256 -99.200 -91.000 TYR 467 0.840 3.302 49.836 -5.454 -99.200 -91.000 PHE 487 1.000 -12.533 22.952 -13.046 -99.200 -91.000 PHE 499 1.000 -1.110 15.446 -27.637 -99.200 -91.000 TYR 505 0.840 -4.781 22.553 -23.854 -99.200 -91.000 HIS 511 0.900 -4.114 19.913 -10.748 -99.200 -91.000 HIS 521 0.900 -8.435 32.823 0.863 -99.200 -91.000 HIS 533 0.900 2.008 40.691 0.344 -99.200 -91.000 PHE 548 1.000 1.999 39.488 9.484 -99.200 -91.000 HIS 551 0.900 9.405 30.168 5.765 -99.200 -91.000 PHE 555 1.000 -1.483 23.110 6.053 -99.200 -91.000 TYR 566 0.840 0.649 33.167 9.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kfyA1 MET 0 HA 0.04 -0.06 0.23 -0.75 4.52 3.98 1kfyA1 MET 0 HB2 0.02 -0.05 -0.01 -0.04 2.15 2.07 1kfyA1 MET 0 HB3 0.04 0.10 -0.20 -0.04 2.03 1.93 1kfyA1 MET 0 HG2 0.05 -0.00 -0.46 -0.04 2.63 2.18 1kfyA1 MET 0 HG3 0.03 -0.03 -0.08 -0.04 2.56 2.44 1kfyA1 MET 0 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 1kfyA1 GLN 1 H 0.05 0.11 0.15 -0.55 8.47 8.23 1kfyA1 GLN 1 HA -0.04 0.06 0.49 -0.75 4.36 4.11 1kfyA1 GLN 1 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 1kfyA1 GLN 1 HB3 0.12 -0.03 0.09 -0.04 2.02 2.16 1kfyA1 GLN 1 HG2 -0.32 -0.01 -0.17 -0.04 2.40 1.86 1kfyA1 GLN 1 HG3 -0.29 -0.05 0.15 -0.04 2.39 2.17 1kfyA1 GLN 1 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1kfyA1 GLN 1 HE22 -0.32 0.06 0.05 -0.04 7.69 7.44 1kfyA1 THR 2 H -0.21 0.19 0.24 -0.55 8.28 7.96 1kfyA1 THR 2 HA 0.04 0.39 1.04 -0.75 4.39 5.11 1kfyA1 THR 2 HB -0.08 -0.06 0.03 -0.04 4.32 4.17 1kfyA1 THR 2 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1kfyA1 PHE 3 H 0.15 0.52 0.42 -0.55 8.34 8.88 1kfyA1 PHE 3 HA 0.05 0.12 0.86 -0.75 4.62 4.90 1kfyA1 PHE 3 HB2 0.00 -0.07 0.03 -0.04 3.15 3.08 1kfyA1 PHE 3 HB3 0.11 0.10 -0.06 -0.04 3.06 3.17 1kfyA1 PHE 3 HD2 0.10 0.02 -0.18 -0.04 7.28 7.19 1kfyA1 PHE 3 HE2 0.11 -0.03 -0.11 -0.04 7.38 7.31 1kfyA1 PHE 3 HZ 0.11 -0.03 -0.07 -0.04 7.32 7.29 1kfyA1 GLN 4 H 0.12 0.17 0.17 -0.55 8.47 8.38 1kfyA1 GLN 4 HA 0.06 0.20 1.01 -0.75 4.36 4.87 1kfyA1 GLN 4 HB2 0.05 -0.01 0.14 -0.04 2.15 2.28 1kfyA1 GLN 4 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 1kfyA1 GLN 4 HG2 0.01 -0.07 -0.09 -0.04 2.40 2.21 1kfyA1 GLN 4 HG3 0.01 0.00 -0.01 -0.04 2.39 2.35 1kfyA1 GLN 4 HE21 0.00 -0.00 -0.08 -0.04 6.97 6.85 1kfyA1 GLN 4 HE22 -0.01 -0.04 -0.19 -0.04 7.69 7.42 1kfyA1 ALA 5 H 0.04 0.62 0.34 -0.55 8.40 8.85 1kfyA1 ALA 5 HA 0.05 0.12 0.68 -0.75 4.34 4.43 1kfyA1 ALA 5 HB3 0.03 0.02 -0.12 -0.04 1.41 1.30 1kfyA1 ASP 6 H 0.02 0.42 0.32 -0.55 8.40 8.61 1kfyA1 ASP 6 HA 0.01 0.10 0.68 -0.75 4.63 4.67 1kfyA1 ASP 6 HB2 0.00 -0.09 0.15 -0.04 2.71 2.74 1kfyA1 ASP 6 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1kfyA1 LEU 7 H -0.01 0.17 0.09 -0.55 8.37 8.08 1kfyA1 LEU 7 HA -0.00 0.29 0.91 -0.75 4.35 4.79 1kfyA1 LEU 7 HB2 -0.04 0.06 -0.09 -0.04 1.64 1.53 1kfyA1 LEU 7 HB3 -0.03 0.08 -0.23 -0.04 1.64 1.41 1kfyA1 LEU 7 HG -0.04 -0.10 -0.25 -0.04 1.64 1.21 1kfyA1 LEU 7 HD13 -0.10 0.00 -0.21 -0.04 0.93 0.58 1kfyA1 LEU 7 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.71 1kfyA1 ALA 8 H -0.02 0.62 0.24 -0.55 8.40 8.69 1kfyA1 ALA 8 HA -0.05 0.13 0.94 -0.75 4.34 4.61 1kfyA1 ALA 8 HB3 -0.07 0.00 -0.05 -0.04 1.41 1.26 1kfyA1 ILE 9 H -0.04 0.45 0.03 -0.55 8.25 8.13 1kfyA1 ILE 9 HA -0.03 0.10 0.92 -0.75 4.18 4.41 1kfyA1 ILE 9 HB -0.02 -0.06 0.03 -0.04 1.89 1.80 1kfyA1 ILE 9 HG12 -0.05 0.01 -0.22 -0.04 1.49 1.19 1kfyA1 ILE 9 HG13 -0.04 -0.02 -0.33 -0.04 1.21 0.77 1kfyA1 ILE 9 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.69 1kfyA1 ILE 9 HD13 -0.04 0.03 -0.22 -0.04 0.88 0.61 1kfyA1 VAL 10 H -0.04 0.72 0.28 -0.55 8.24 8.65 1kfyA1 VAL 10 HA -0.06 0.13 0.88 -0.75 4.13 4.32 1kfyA1 VAL 10 HB -0.07 -0.12 0.28 -0.04 2.12 2.17 1kfyA1 VAL 10 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.71 1kfyA1 VAL 10 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.76 1kfyA1 GLY 11 H -0.04 0.93 0.27 -0.55 8.43 9.04 1kfyA1 GLY 11 HA2 -0.03 -0.14 0.49 -0.51 4.01 3.82 1kfyA1 GLY 11 HA3 -0.03 0.22 0.88 -0.51 4.01 4.57 1kfyA1 ALA 12 H -0.01 0.09 0.14 -0.55 8.40 8.08 1kfyA1 ALA 12 HA 0.02 0.20 0.64 -0.75 4.34 4.45 1kfyA1 ALA 12 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1kfyA1 GLY 13 H 0.01 0.11 -0.24 -0.55 8.43 7.77 1kfyA1 GLY 13 HA2 0.02 0.20 0.55 -0.51 4.01 4.27 1kfyA1 GLY 13 HA3 0.03 -0.08 0.37 -0.51 4.01 3.82 1kfyA1 GLY 14 H 0.06 0.04 0.13 -0.55 8.43 8.11 1kfyA1 GLY 14 HA2 0.07 0.20 0.31 -0.51 4.01 4.07 1kfyA1 GLY 14 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 1kfyA1 ALA 15 H 0.07 -0.06 -0.16 -0.55 8.40 7.71 1kfyA1 ALA 15 HA 0.08 0.25 0.35 -0.75 4.34 4.27 1kfyA1 ALA 15 HB3 0.07 -0.02 -0.04 -0.04 1.41 1.38 1kfyA1 GLY 16 H 0.03 -0.10 -0.26 -0.55 8.43 7.56 1kfyA1 GLY 16 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1kfyA1 GLY 16 HA3 0.01 0.45 0.29 -0.51 4.01 4.25 1kfyA1 LEU 17 H 0.04 0.50 -0.35 -0.55 8.37 8.01 1kfyA1 LEU 17 HA 0.02 0.04 0.35 -0.75 4.35 4.01 1kfyA1 LEU 17 HB2 0.06 0.10 -0.02 -0.04 1.64 1.74 1kfyA1 LEU 17 HB3 0.04 0.02 -0.20 -0.04 1.64 1.46 1kfyA1 LEU 17 HG 0.07 -0.15 -0.06 -0.04 1.64 1.47 1kfyA1 LEU 17 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.87 1kfyA1 LEU 17 HD23 0.15 0.00 -0.09 -0.04 0.89 0.92 1kfyA1 ARG 18 H 0.07 0.47 -0.18 -0.55 8.46 8.26 1kfyA1 ARG 18 HA 0.12 0.05 0.30 -0.75 4.34 4.05 1kfyA1 ARG 18 HB2 0.14 -0.00 0.03 -0.04 1.90 2.03 1kfyA1 ARG 18 HB3 0.09 0.05 0.03 -0.04 1.80 1.93 1kfyA1 ARG 18 HG2 0.10 -0.02 0.11 -0.04 1.67 1.82 1kfyA1 ARG 18 HG3 0.09 -0.04 -0.30 -0.04 1.67 1.38 1kfyA1 ARG 18 HD2 0.30 -0.01 0.01 -0.04 3.22 3.48 1kfyA1 ARG 18 HD3 0.14 0.05 0.05 -0.04 3.22 3.41 1kfyA1 ALA 19 H 0.02 0.52 -0.41 -0.55 8.40 7.99 1kfyA1 ALA 19 HA -0.01 0.15 0.32 -0.75 4.34 4.05 1kfyA1 ALA 19 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1kfyA1 ALA 20 H -0.03 0.59 -0.06 -0.55 8.40 8.35 1kfyA1 ALA 20 HA -0.07 -0.02 0.30 -0.75 4.34 3.80 1kfyA1 ALA 20 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 1kfyA1 ILE 21 H -0.11 0.58 -0.23 -0.55 8.25 7.93 1kfyA1 ILE 21 HA -0.58 0.06 0.42 -0.75 4.18 3.34 1kfyA1 ILE 21 HB -0.09 0.05 0.06 -0.04 1.89 1.87 1kfyA1 ILE 21 HG12 -0.33 0.02 -0.06 -0.04 1.49 1.07 1kfyA1 ILE 21 HG13 -0.19 0.05 -0.01 -0.04 1.21 1.02 1kfyA1 ILE 21 HG23 -0.44 -0.00 -0.18 -0.04 0.93 0.27 1kfyA1 ILE 21 HD13 -0.38 -0.00 -0.14 -0.04 0.88 0.31 1kfyA1 ALA 22 H -0.05 0.52 -0.18 -0.55 8.40 8.14 1kfyA1 ALA 22 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1kfyA1 ALA 22 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1kfyA1 ALA 23 H -0.10 0.49 -0.37 -0.55 8.40 7.87 1kfyA1 ALA 23 HA -0.07 0.06 0.43 -0.75 4.34 4.01 1kfyA1 ALA 23 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.30 1kfyA1 ALA 24 H -0.22 0.45 -0.19 -0.55 8.40 7.90 1kfyA1 ALA 24 HA -0.07 0.11 0.50 -0.75 4.34 4.12 1kfyA1 ALA 24 HB3 -0.31 0.00 0.03 -0.04 1.41 1.10 1kfyA1 GLN 25 H -0.17 0.35 -0.31 -0.55 8.47 7.79 1kfyA1 GLN 25 HA 0.03 0.11 0.60 -0.75 4.36 4.35 1kfyA1 GLN 25 HB2 -0.01 0.04 0.06 -0.04 2.15 2.19 1kfyA1 GLN 25 HB3 0.06 -0.06 0.03 -0.04 2.02 2.02 1kfyA1 GLN 25 HG2 0.17 -0.01 -0.06 -0.04 2.40 2.46 1kfyA1 GLN 25 HG3 -0.32 0.20 -0.02 -0.04 2.39 2.21 1kfyA1 GLN 25 HE21 0.47 -0.03 -0.05 -0.04 6.97 7.32 1kfyA1 GLN 25 HE22 0.41 0.02 -0.04 -0.04 7.69 8.04 1kfyA1 ALA 26 H -0.05 0.17 -0.38 -0.55 8.40 7.60 1kfyA1 ALA 26 HA 0.00 0.06 0.57 -0.75 4.34 4.21 1kfyA1 ALA 26 HB3 -0.02 0.00 0.09 -0.04 1.41 1.43 1kfyA1 ASN 27 H -0.02 0.42 -0.22 -0.55 8.53 8.15 1kfyA1 ASN 27 HA 0.00 0.20 0.83 -0.75 4.76 5.04 1kfyA1 ASN 27 HB2 -0.01 0.04 -0.04 -0.04 2.88 2.83 1kfyA1 ASN 27 HB3 -0.02 0.08 0.17 -0.04 2.79 2.99 1kfyA1 ASN 27 HD21 0.00 0.02 -0.12 -0.04 7.03 6.90 1kfyA1 ASN 27 HD22 -0.01 0.03 0.02 -0.04 7.74 7.75 1kfyA1 PRO 28 HA 0.04 0.18 0.39 -0.51 4.44 4.55 1kfyA1 PRO 28 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1kfyA1 PRO 28 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1kfyA1 PRO 28 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1kfyA1 PRO 28 HG3 0.05 0.13 0.02 -0.04 2.03 2.19 1kfyA1 PRO 28 HD2 0.02 0.04 0.07 -0.04 3.68 3.77 1kfyA1 PRO 28 HD3 0.02 0.28 -0.58 -0.04 3.65 3.32 1kfyA1 ASN 29 H 0.01 0.00 -0.60 -0.55 8.53 7.39 1kfyA1 ASN 29 HA 0.02 0.19 0.74 -0.75 4.76 4.95 1kfyA1 ASN 29 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 1kfyA1 ASN 29 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 1kfyA1 ASN 29 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1kfyA1 ASN 29 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1kfyA1 ALA 30 H 0.01 0.80 0.01 -0.55 8.40 8.67 1kfyA1 ALA 30 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 1kfyA1 ALA 30 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1kfyA1 LYS 31 H 0.01 0.02 0.15 -0.55 8.42 8.05 1kfyA1 LYS 31 HA 0.03 0.35 0.96 -0.75 4.32 4.90 1kfyA1 LYS 31 HB2 0.03 0.06 0.04 -0.04 1.87 1.96 1kfyA1 LYS 31 HB3 0.04 -0.20 0.30 -0.04 1.79 1.89 1kfyA1 LYS 31 HG2 0.05 0.12 0.12 -0.04 1.46 1.70 1kfyA1 LYS 31 HG3 0.06 -0.03 0.07 -0.04 1.46 1.52 1kfyA1 LYS 31 HD2 0.09 0.06 0.19 -0.04 1.69 1.98 1kfyA1 LYS 31 HD3 0.08 0.02 -0.29 -0.04 1.68 1.44 1kfyA1 LYS 31 HE2 0.10 0.00 -0.02 -0.04 2.99 3.04 1kfyA1 LYS 31 HE3 0.12 -0.04 0.05 -0.04 2.99 3.08 1kfyA1 ILE 32 H 0.01 0.68 0.11 -0.55 8.25 8.50 1kfyA1 ILE 32 HA 0.00 0.17 0.81 -0.75 4.18 4.41 1kfyA1 ILE 32 HB -0.01 0.04 -0.07 -0.04 1.89 1.81 1kfyA1 ILE 32 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.24 1kfyA1 ILE 32 HG13 -0.02 -0.08 -0.31 -0.04 1.21 0.76 1kfyA1 ILE 32 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.59 1kfyA1 ILE 32 HD13 -0.07 0.03 -0.32 -0.04 0.88 0.48 1kfyA1 ALA 33 H 0.00 0.57 0.34 -0.55 8.40 8.77 1kfyA1 ALA 33 HA 0.16 0.43 0.90 -0.75 4.34 5.08 1kfyA1 ALA 33 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 1kfyA1 LEU 34 H 0.09 0.40 -0.07 -0.55 8.37 8.24 1kfyA1 LEU 34 HA 0.01 0.10 0.65 -0.75 4.35 4.36 1kfyA1 LEU 34 HB2 0.02 0.03 -0.09 -0.04 1.64 1.55 1kfyA1 LEU 34 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 1kfyA1 LEU 34 HG 0.04 -0.09 -0.41 -0.04 1.64 1.14 1kfyA1 LEU 34 HD13 0.01 0.03 -0.18 -0.04 0.93 0.74 1kfyA1 LEU 34 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1kfyA1 ILE 35 H -0.02 0.79 0.38 -0.55 8.25 8.84 1kfyA1 ILE 35 HA 0.06 0.16 0.98 -0.75 4.18 4.63 1kfyA1 ILE 35 HB -0.08 -0.09 0.04 -0.04 1.89 1.72 1kfyA1 ILE 35 HG12 -0.43 0.02 -0.21 -0.04 1.49 0.84 1kfyA1 ILE 35 HG13 -0.16 0.08 -0.44 -0.04 1.21 0.64 1kfyA1 ILE 35 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 1kfyA1 ILE 35 HD13 -0.23 -0.02 -0.20 -0.04 0.88 0.39 1kfyA1 SER 36 H 0.05 0.51 0.22 -0.55 8.46 8.69 1kfyA1 SER 36 HA -0.03 -0.02 0.69 -0.75 4.49 4.37 1kfyA1 SER 36 HB2 -0.01 -0.10 0.01 -0.04 3.95 3.81 1kfyA1 SER 36 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.86 1kfyA1 LYS 37 H -0.04 0.11 0.18 -0.55 8.42 8.12 1kfyA1 LYS 37 HA 0.05 0.03 0.46 -0.75 4.32 4.11 1kfyA1 LYS 37 HB2 0.18 0.04 0.07 -0.04 1.87 2.12 1kfyA1 LYS 37 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1kfyA1 LYS 37 HG2 -0.03 -0.11 0.10 -0.04 1.46 1.38 1kfyA1 LYS 37 HG3 0.06 0.03 -0.14 -0.04 1.46 1.36 1kfyA1 LYS 37 HD2 0.24 0.05 0.00 -0.04 1.69 1.94 1kfyA1 LYS 37 HD3 -0.25 -0.01 0.06 -0.04 1.68 1.44 1kfyA1 LYS 37 HE2 -0.03 -0.05 0.09 -0.04 2.99 2.96 1kfyA1 LYS 37 HE3 0.06 -0.03 0.04 -0.04 2.99 3.02 1kfyA1 VAL 38 H -0.02 0.17 -0.33 -0.55 8.24 7.51 1kfyA1 VAL 38 HA -0.02 0.21 0.69 -0.75 4.13 4.25 1kfyA1 VAL 38 HB 0.05 0.06 -0.02 -0.04 2.12 2.16 1kfyA1 VAL 38 HG13 0.08 0.00 -0.24 -0.04 0.97 0.77 1kfyA1 VAL 38 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 1kfyA1 TYR 39 H -0.03 0.19 0.07 -0.55 8.29 7.97 1kfyA1 TYR 39 HA -0.05 0.11 0.47 -0.75 4.56 4.35 1kfyA1 TYR 39 HB2 -0.08 -0.01 0.09 -0.04 3.06 3.02 1kfyA1 TYR 39 HB3 -0.18 0.03 -0.01 -0.04 2.98 2.78 1kfyA1 TYR 39 HD2 -0.01 0.01 0.04 -0.04 7.15 7.15 1kfyA1 TYR 39 HE2 0.02 0.04 -0.03 -0.04 6.85 6.84 1kfyA1 PRO 40 HA -0.10 -0.04 0.34 -0.51 4.44 4.13 1kfyA1 PRO 40 HB2 -1.03 0.05 0.09 -0.04 2.28 1.34 1kfyA1 PRO 40 HB3 -0.05 0.13 0.14 -0.04 2.02 2.20 1kfyA1 PRO 40 HG2 0.25 0.15 0.06 -0.04 2.03 2.45 1kfyA1 PRO 40 HG3 0.04 -0.00 0.09 -0.04 2.03 2.12 1kfyA1 PRO 40 HD2 -0.13 0.15 0.13 -0.04 3.68 3.78 1kfyA1 PRO 40 HD3 0.06 0.10 0.24 -0.04 3.65 4.01 1kfyA1 MET 41 H -0.59 0.11 -0.31 -0.55 8.47 7.13 1kfyA1 MET 41 HA -0.36 0.05 0.21 -0.75 4.52 3.67 1kfyA1 MET 41 HB2 -0.57 0.02 0.09 -0.04 2.15 1.64 1kfyA1 MET 41 HB3 -0.79 0.03 0.03 -0.04 2.03 1.26 1kfyA1 MET 41 HG2 -0.10 0.03 -0.26 -0.04 2.63 2.26 1kfyA1 MET 41 HG3 -0.12 0.05 -0.06 -0.04 2.56 2.39 1kfyA1 MET 41 HE3 -0.30 0.03 -0.04 -0.04 2.10 1.75 1kfyA1 ARG 42 H -0.07 0.82 -0.43 -0.55 8.46 8.23 1kfyA1 ARG 42 HA 0.04 0.22 0.84 -0.75 4.34 4.68 1kfyA1 ARG 42 HB2 0.05 0.01 -0.01 -0.04 1.90 1.91 1kfyA1 ARG 42 HB3 0.06 -0.06 0.09 -0.04 1.80 1.85 1kfyA1 ARG 42 HG2 0.09 -0.03 0.00 -0.04 1.67 1.70 1kfyA1 ARG 42 HG3 0.07 0.06 -0.02 -0.04 1.67 1.73 1kfyA1 ARG 42 HD2 -0.00 -0.16 -0.37 -0.04 3.22 2.65 1kfyA1 ARG 42 HD3 0.11 -0.09 -0.03 -0.04 3.22 3.17 1kfyA1 SER 43 H -0.03 0.51 -0.19 -0.55 8.46 8.20 1kfyA1 SER 43 HA 0.04 0.02 0.31 -0.75 4.49 4.10 1kfyA1 SER 43 HB2 0.01 -0.02 0.01 -0.04 3.95 3.90 1kfyA1 SER 43 HB3 0.04 -0.24 0.10 -0.04 3.93 3.79 1kfyA1 HIS 44 H 0.14 0.10 0.15 -0.55 8.41 8.25 1kfyA1 HIS 44 HA 0.04 0.27 0.44 -0.75 4.63 4.63 1kfyA1 HIS 44 HB2 0.02 0.03 0.16 -0.04 3.26 3.42 1kfyA1 HIS 44 HB3 0.02 -0.07 0.09 -0.04 3.20 3.20 1kfyA1 HIS 44 HD2 0.04 0.08 0.13 -0.04 6.97 7.17 1kfyA1 HIS 44 HE1 0.05 0.08 -0.04 -0.04 7.75 7.79 1kfyA1 THR 45 H 0.07 0.05 -0.26 -0.55 8.28 7.59 1kfyA1 THR 45 HA 0.02 0.03 0.42 -0.75 4.39 4.11 1kfyA1 THR 45 HB 0.04 0.14 0.04 -0.04 4.32 4.49 1kfyA1 THR 45 HG23 0.06 0.05 0.05 -0.04 1.22 1.33 1kfyA1 VAL 46 H 0.01 0.32 -0.51 -0.55 8.24 7.52 1kfyA1 VAL 46 HA 0.09 0.08 -0.04 -0.75 4.13 3.50 1kfyA1 VAL 46 HB 0.07 0.07 0.03 -0.04 2.12 2.25 1kfyA1 VAL 46 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 1kfyA1 VAL 46 HG23 0.28 0.01 0.05 -0.04 0.95 1.25 1kfyA1 ALA 47 H -0.16 0.36 -0.37 -0.55 8.40 7.68 1kfyA1 ALA 47 HA 0.04 0.20 0.65 -0.75 4.34 4.48 1kfyA1 ALA 47 HB3 -0.24 0.02 0.10 -0.04 1.41 1.25 1kfyA1 ALA 48 H -0.02 0.31 -0.27 -0.55 8.40 7.87 1kfyA1 ALA 48 HA 0.06 0.02 0.46 -0.75 4.34 4.12 1kfyA1 ALA 48 HB3 0.05 -0.03 0.09 -0.04 1.41 1.48 1kfyA1 GLU 49 H 0.09 -0.03 0.25 -0.55 8.60 8.36 1kfyA1 GLU 49 HA 0.13 0.12 0.81 -0.75 4.29 4.60 1kfyA1 GLU 49 HB2 0.19 0.01 0.16 -0.04 2.09 2.41 1kfyA1 GLU 49 HB3 0.26 0.21 0.08 -0.04 1.99 2.50 1kfyA1 GLU 49 HG2 0.10 -0.13 0.21 -0.04 2.34 2.48 1kfyA1 GLU 49 HG3 0.11 -0.14 0.07 -0.04 2.34 2.34 1kfyA1 GLY 50 H 0.05 -0.09 0.17 -0.55 8.43 8.01 1kfyA1 GLY 50 HA2 -0.01 0.14 0.48 -0.51 4.01 4.10 1kfyA1 GLY 50 HA3 -0.31 -0.08 0.37 -0.51 4.01 3.49 1kfyA1 GLY 51 H -0.12 0.03 0.09 -0.55 8.43 7.88 1kfyA1 GLY 51 HA2 0.17 0.05 0.25 -0.51 4.01 3.98 1kfyA1 GLY 51 HA3 -0.04 0.29 0.50 -0.51 4.01 4.25 1kfyA1 SER 52 H 0.18 0.72 0.19 -0.55 8.46 9.01 1kfyA1 SER 52 HA 0.05 0.05 0.91 -0.75 4.49 4.75 1kfyA1 SER 52 HB2 0.22 -0.09 -0.27 -0.04 3.95 3.76 1kfyA1 SER 52 HB3 0.16 0.11 0.04 -0.04 3.93 4.20 1kfyA1 ALA 53 H 0.04 0.64 0.28 -0.55 8.40 8.82 1kfyA1 ALA 53 HA 0.00 0.20 0.52 -0.75 4.34 4.31 1kfyA1 ALA 53 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.28 1kfyA1 ALA 54 H -0.02 0.57 0.15 -0.55 8.40 8.54 1kfyA1 ALA 54 HA -0.11 -0.05 0.44 -0.75 4.34 3.86 1kfyA1 ALA 54 HB3 -0.66 0.05 -0.17 -0.04 1.41 0.59 1kfyA1 VAL 55 H 0.10 0.10 0.10 -0.55 8.24 8.00 1kfyA1 VAL 55 HA -0.02 -0.05 0.36 -0.75 4.13 3.66 1kfyA1 VAL 55 HB -0.04 0.08 0.06 -0.04 2.12 2.18 1kfyA1 VAL 55 HG13 -0.33 -0.01 -0.26 -0.04 0.97 0.33 1kfyA1 VAL 55 HG23 0.12 -0.03 -0.03 -0.04 0.95 0.98 1kfyA1 ALA 56 H -0.01 -0.08 0.22 -0.55 8.40 7.98 1kfyA1 ALA 56 HA 0.04 0.21 0.81 -0.75 4.34 4.64 1kfyA1 ALA 56 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 1kfyA1 GLN 57 H -0.09 0.03 0.15 -0.55 8.47 8.02 1kfyA1 GLN 57 HA -0.05 0.11 0.40 -0.75 4.36 4.06 1kfyA1 GLN 57 HB2 -0.27 -0.04 0.05 -0.04 2.15 1.84 1kfyA1 GLN 57 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1kfyA1 GLN 57 HG2 -0.04 0.04 0.02 -0.04 2.40 2.38 1kfyA1 GLN 57 HG3 -0.07 0.07 0.09 -0.04 2.39 2.44 1kfyA1 GLN 57 HE21 0.11 -0.06 0.01 -0.04 6.97 6.99 1kfyA1 GLN 57 HE22 -0.03 0.46 0.04 -0.04 7.69 8.12 1kfyA1 ASP 58 H 0.02 0.15 0.18 -0.55 8.40 8.20 1kfyA1 ASP 58 HA -0.04 0.16 0.40 -0.75 4.63 4.39 1kfyA1 ASP 58 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 1kfyA1 ASP 58 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1kfyA1 HIS 59 H 0.12 0.01 -0.29 -0.55 8.41 7.70 1kfyA1 HIS 59 HA 0.02 0.23 0.71 -0.75 4.63 4.84 1kfyA1 HIS 59 HB2 0.03 0.02 0.17 -0.04 3.26 3.44 1kfyA1 HIS 59 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 1kfyA1 HIS 59 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 1kfyA1 HIS 59 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1kfyA1 ASP 60 H -0.12 0.39 -0.51 -0.55 8.40 7.62 1kfyA1 ASP 60 HA 0.15 0.14 0.79 -0.75 4.63 4.96 1kfyA1 ASP 60 HB2 -0.25 -0.06 -0.09 -0.04 2.71 2.27 1kfyA1 ASP 60 HB3 -0.16 0.10 -0.11 -0.04 2.70 2.49 1kfyA1 SER 61 H 0.01 0.17 0.18 -0.55 8.46 8.28 1kfyA1 SER 61 HA -0.41 0.25 0.66 -0.75 4.49 4.24 1kfyA1 SER 61 HB2 -0.43 0.30 -0.12 -0.04 3.95 3.65 1kfyA1 SER 61 HB3 -1.16 -0.08 0.00 -0.04 3.93 2.65 1kfyA1 PHE 62 H -0.52 0.32 0.15 -0.55 8.34 7.74 1kfyA1 PHE 62 HA -0.06 0.05 0.44 -0.75 4.62 4.30 1kfyA1 PHE 62 HB2 -0.27 0.03 0.07 -0.04 3.15 2.95 1kfyA1 PHE 62 HB3 -0.53 0.03 0.01 -0.04 3.06 2.53 1kfyA1 PHE 62 HD2 -0.15 -0.06 0.04 -0.04 7.28 7.08 1kfyA1 PHE 62 HE2 -0.10 0.01 0.07 -0.04 7.38 7.31 1kfyA1 PHE 62 HZ -0.11 0.05 0.04 -0.04 7.32 7.25 1kfyA1 GLU 63 H -0.10 0.07 -0.43 -0.55 8.60 7.60 1kfyA1 GLU 63 HA 0.13 0.12 0.43 -0.75 4.29 4.21 1kfyA1 GLU 63 HB2 -0.04 0.07 0.05 -0.04 2.09 2.12 1kfyA1 GLU 63 HB3 -0.24 -0.02 0.05 -0.04 1.99 1.75 1kfyA1 GLU 63 HG2 0.00 0.07 -0.05 -0.04 2.34 2.33 1kfyA1 GLU 63 HG3 0.11 -0.00 -0.34 -0.04 2.34 2.07 1kfyA1 TYR 64 H -0.18 0.17 -0.10 -0.55 8.29 7.62 1kfyA1 TYR 64 HA 0.10 0.10 0.45 -0.75 4.56 4.46 1kfyA1 TYR 64 HB2 0.02 -0.00 0.20 -0.04 3.06 3.24 1kfyA1 TYR 64 HB3 0.04 0.00 0.06 -0.04 2.98 3.04 1kfyA1 TYR 64 HD2 -0.02 -0.08 0.05 -0.04 7.15 7.06 1kfyA1 TYR 64 HE2 -0.01 0.15 -0.04 -0.04 6.85 6.90 1kfyA1 HIS 65 H 0.29 0.36 -0.12 -0.55 8.41 8.39 1kfyA1 HIS 65 HA 0.13 0.03 0.38 -0.75 4.63 4.42 1kfyA1 HIS 65 HB2 0.10 -0.03 0.08 -0.04 3.26 3.38 1kfyA1 HIS 65 HB3 0.15 0.12 0.04 -0.04 3.20 3.47 1kfyA1 HIS 65 HD2 0.12 -0.03 0.08 -0.04 6.97 7.09 1kfyA1 HIS 65 HE1 -0.18 0.06 -0.18 -0.04 7.75 7.41 1kfyA1 PHE 66 H 0.37 0.45 -0.32 -0.55 8.34 8.28 1kfyA1 PHE 66 HA 0.03 0.01 0.49 -0.75 4.62 4.39 1kfyA1 PHE 66 HB2 0.09 0.07 0.12 -0.04 3.15 3.39 1kfyA1 PHE 66 HB3 0.12 0.12 0.28 -0.04 3.06 3.54 1kfyA1 PHE 66 HD2 0.10 0.03 -0.16 -0.04 7.28 7.21 1kfyA1 PHE 66 HE2 0.07 0.08 -0.02 -0.04 7.38 7.47 1kfyA1 PHE 66 HZ 0.05 -0.11 0.04 -0.04 7.32 7.25 1kfyA1 HIS 67 H 0.43 0.73 0.03 -0.55 8.41 9.07 1kfyA1 HIS 67 HA -0.11 -0.01 0.42 -0.75 4.63 4.18 1kfyA1 HIS 67 HB2 0.24 0.04 0.14 -0.04 3.26 3.64 1kfyA1 HIS 67 HB3 0.17 0.08 0.17 -0.04 3.20 3.58 1kfyA1 HIS 67 HD2 0.05 -0.00 -0.20 -0.04 6.97 6.78 1kfyA1 HIS 67 HE1 0.21 0.05 0.01 -0.04 7.75 7.97 1kfyA1 ASP 68 H 0.22 0.62 -0.13 -0.55 8.40 8.56 1kfyA1 ASP 68 HA 0.07 0.02 0.42 -0.75 4.63 4.39 1kfyA1 ASP 68 HB2 0.21 0.06 0.16 -0.04 2.71 3.10 1kfyA1 ASP 68 HB3 0.12 -0.03 -0.06 -0.04 2.70 2.70 1kfyA1 THR 69 H -0.01 0.44 -0.31 -0.55 8.28 7.85 1kfyA1 THR 69 HA -0.04 -0.00 0.47 -0.75 4.39 4.07 1kfyA1 THR 69 HB -0.20 0.13 0.19 -0.04 4.32 4.40 1kfyA1 THR 69 HG23 -0.14 -0.05 -0.10 -0.04 1.22 0.89 1kfyA1 VAL 70 H -0.47 0.52 -0.03 -0.55 8.24 7.71 1kfyA1 VAL 70 HA -0.51 -0.01 0.44 -0.75 4.13 3.29 1kfyA1 VAL 70 HB -0.75 0.07 0.17 -0.04 2.12 1.57 1kfyA1 VAL 70 HG13 -1.09 -0.00 -0.11 -0.04 0.97 -0.28 1kfyA1 VAL 70 HG23 -0.78 0.01 0.01 -0.04 0.95 0.15 1kfyA1 ALA 71 H -0.68 0.69 0.04 -0.55 8.40 7.91 1kfyA1 ALA 71 HA -1.25 0.01 0.44 -0.75 4.34 2.79 1kfyA1 ALA 71 HB3 -0.28 0.01 0.10 -0.04 1.41 1.19 1kfyA1 GLY 72 H -0.20 0.57 -0.14 -0.55 8.43 8.12 1kfyA1 GLY 72 HA2 -0.05 -0.02 0.37 -0.51 4.01 3.80 1kfyA1 GLY 72 HA3 -0.06 0.04 0.32 -0.51 4.01 3.79 1kfyA1 GLY 73 H -0.26 0.28 -0.63 -0.55 8.43 7.27 1kfyA1 GLY 73 HA2 -0.10 0.16 0.64 -0.51 4.01 4.20 1kfyA1 GLY 73 HA3 -0.17 -0.05 0.22 -0.51 4.01 3.50 1kfyA1 ASP 74 H -0.11 0.59 -0.50 -0.55 8.40 7.82 1kfyA1 ASP 74 HA 0.28 0.11 0.34 -0.75 4.63 4.60 1kfyA1 ASP 74 HB2 0.03 -0.05 -0.30 -0.04 2.71 2.36 1kfyA1 ASP 74 HB3 0.10 0.01 0.27 -0.04 2.70 3.04 1kfyA1 TRP 75 H -0.39 0.43 -0.13 -0.55 7.97 7.33 1kfyA1 TRP 75 HA -0.08 -0.05 0.26 -0.75 4.62 3.99 1kfyA1 TRP 75 HB2 -0.04 0.09 -0.41 -0.04 3.23 2.83 1kfyA1 TRP 75 HB3 -0.04 0.01 0.18 -0.04 3.23 3.34 1kfyA1 TRP 75 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 1kfyA1 TRP 75 HE1 -0.01 0.12 -0.37 -0.04 10.20 9.89 1kfyA1 TRP 75 HE3 -0.04 -0.08 -0.17 -0.04 7.59 7.26 1kfyA1 TRP 75 HZ2 -0.06 -0.01 -0.05 -0.04 7.44 7.28 1kfyA1 TRP 75 HZ3 -0.03 0.03 0.02 -0.04 7.13 7.11 1kfyA1 TRP 75 HH2 -0.05 -0.01 0.00 -0.04 7.19 7.09 1kfyA1 LEU 76 H -0.07 0.32 -0.50 -0.55 8.37 7.58 1kfyA1 LEU 76 HA -0.07 0.25 0.82 -0.75 4.35 4.59 1kfyA1 LEU 76 HB2 -0.16 0.04 0.05 -0.04 1.64 1.52 1kfyA1 LEU 76 HB3 -0.11 -0.13 0.08 -0.04 1.64 1.44 1kfyA1 LEU 76 HG -0.02 0.10 -0.04 -0.04 1.64 1.64 1kfyA1 LEU 76 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 1kfyA1 LEU 76 HD23 -0.15 0.04 -0.11 -0.04 0.89 0.62 1kfyA1 CYS 77 H -0.10 0.06 -0.43 -0.55 8.50 7.48 1kfyA1 CYS 77 HA -0.04 0.05 0.55 -0.75 4.58 4.38 1kfyA1 CYS 77 HB2 -0.21 -0.05 -0.08 -0.04 2.97 2.59 1kfyA1 CYS 77 HB3 -0.14 0.00 -0.31 -0.04 2.97 2.48 1kfyA1 GLU 78 H -0.01 0.58 0.21 -0.55 8.60 8.83 1kfyA1 GLU 78 HA 0.08 0.08 0.56 -0.75 4.29 4.25 1kfyA1 GLU 78 HB2 -0.03 0.17 0.39 -0.04 2.09 2.59 1kfyA1 GLU 78 HB3 0.02 -0.15 0.26 -0.04 1.99 2.08 1kfyA1 GLU 78 HG2 0.10 0.02 0.11 -0.04 2.34 2.53 1kfyA1 GLU 78 HG3 -0.04 0.13 0.14 -0.04 2.34 2.52 1kfyA1 GLN 79 H 0.06 0.70 0.28 -0.55 8.47 8.96 1kfyA1 GLN 79 HA 0.09 -0.06 0.23 -0.75 4.36 3.87 1kfyA1 GLN 79 HB2 0.13 0.41 0.23 -0.04 2.15 2.88 1kfyA1 GLN 79 HB3 0.28 -0.16 0.02 -0.04 2.02 2.12 1kfyA1 GLN 79 HG2 -0.00 -0.08 0.07 -0.04 2.40 2.34 1kfyA1 GLN 79 HG3 -0.02 0.20 0.07 -0.04 2.39 2.60 1kfyA1 GLN 79 HE21 0.30 0.44 0.14 -0.04 6.97 7.81 1kfyA1 GLN 79 HE22 0.04 0.05 0.05 -0.04 7.69 7.80 1kfyA1 ASP 80 H 0.09 0.12 -0.49 -0.55 8.40 7.58 1kfyA1 ASP 80 HA 0.13 0.12 0.63 -0.75 4.63 4.75 1kfyA1 ASP 80 HB2 0.06 0.03 0.04 -0.04 2.71 2.80 1kfyA1 ASP 80 HB3 0.07 0.04 0.00 -0.04 2.70 2.77 1kfyA1 VAL 81 H 0.08 0.47 0.11 -0.55 8.24 8.34 1kfyA1 VAL 81 HA 0.17 0.06 0.41 -0.75 4.13 4.02 1kfyA1 VAL 81 HB -0.01 0.18 0.10 -0.04 2.12 2.35 1kfyA1 VAL 81 HG13 -0.02 -0.04 -0.33 -0.04 0.97 0.54 1kfyA1 VAL 81 HG23 -0.02 0.10 0.11 -0.04 0.95 1.10 1kfyA1 VAL 82 H 0.10 0.38 -0.19 -0.55 8.24 7.98 1kfyA1 VAL 82 HA 0.16 0.00 0.31 -0.75 4.13 3.85 1kfyA1 VAL 82 HB 0.13 0.07 -0.05 -0.04 2.12 2.24 1kfyA1 VAL 82 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.82 1kfyA1 VAL 82 HG23 -0.14 0.04 -0.11 -0.04 0.95 0.70 1kfyA1 ASP 83 H 0.32 0.32 -0.58 -0.55 8.40 7.91 1kfyA1 ASP 83 HA 0.34 -0.02 0.39 -0.75 4.63 4.59 1kfyA1 ASP 83 HB2 0.14 0.07 0.12 -0.04 2.71 3.01 1kfyA1 ASP 83 HB3 0.14 0.17 0.10 -0.04 2.70 3.07 1kfyA1 TYR 84 H 0.33 0.42 -0.12 -0.55 8.29 8.37 1kfyA1 TYR 84 HA 0.11 0.04 0.44 -0.75 4.56 4.40 1kfyA1 TYR 84 HB2 0.05 0.02 0.13 -0.04 3.06 3.22 1kfyA1 TYR 84 HB3 0.14 0.13 0.19 -0.04 2.98 3.39 1kfyA1 TYR 84 HD2 -0.13 -0.02 -0.09 -0.04 7.15 6.88 1kfyA1 TYR 84 HE2 -0.52 -0.01 -0.06 -0.04 6.85 6.22 1kfyA1 PHE 85 H 0.42 0.53 -0.25 -0.55 8.34 8.48 1kfyA1 PHE 85 HA -0.20 0.00 0.34 -0.75 4.62 4.01 1kfyA1 PHE 85 HB2 0.41 -0.00 0.02 -0.04 3.15 3.53 1kfyA1 PHE 85 HB3 0.09 0.18 0.20 -0.04 3.06 3.49 1kfyA1 PHE 85 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.21 1kfyA1 PHE 85 HE2 0.04 -0.05 -0.24 -0.04 7.38 7.09 1kfyA1 PHE 85 HZ 0.12 -0.04 0.01 -0.04 7.32 7.37 1kfyA1 VAL 86 H 0.05 0.62 0.05 -0.55 8.24 8.40 1kfyA1 VAL 86 HA -0.53 -0.04 0.29 -0.75 4.13 3.10 1kfyA1 VAL 86 HB 0.00 -0.13 0.09 -0.04 2.12 2.04 1kfyA1 VAL 86 HG13 -0.37 0.02 -0.08 -0.04 0.97 0.51 1kfyA1 VAL 86 HG23 -0.06 0.07 0.03 -0.04 0.95 0.95 1kfyA1 HIS 87 H -0.17 0.37 -0.60 -0.55 8.41 7.47 1kfyA1 HIS 87 HA -1.25 0.00 0.58 -0.75 4.63 3.20 1kfyA1 HIS 87 HB2 -0.25 0.19 0.15 -0.04 3.26 3.31 1kfyA1 HIS 87 HB3 -0.50 -0.04 0.07 -0.04 3.20 2.70 1kfyA1 HIS 87 HD2 -0.48 0.01 0.06 -0.04 6.97 6.52 1kfyA1 HIS 87 HE1 -0.04 -0.07 -0.04 -0.04 7.75 7.55 1kfyA1 HIS 88 H -0.29 0.58 -0.09 -0.55 8.41 8.06 1kfyA1 HIS 88 HA -0.33 0.16 0.96 -0.75 4.63 4.67 1kfyA1 HIS 88 HB2 -0.61 0.09 0.13 -0.04 3.26 2.83 1kfyA1 HIS 88 HB3 -0.37 -0.08 0.19 -0.04 3.20 2.89 1kfyA1 HIS 88 HD2 -0.21 -0.02 0.03 -0.04 6.97 6.72 1kfyA1 HIS 88 HE1 -0.24 -0.04 -0.01 -0.04 7.75 7.41 1kfyA1 CYS 89 H -0.37 0.32 -0.17 -0.55 8.50 7.74 1kfyA1 CYS 89 HA -0.29 0.03 0.50 -0.75 4.58 4.06 1kfyA1 CYS 89 HB2 -0.24 0.06 0.21 -0.04 2.97 2.96 1kfyA1 CYS 89 HB3 -0.29 0.08 0.15 -0.04 2.97 2.87 1kfyA1 PRO 90 HA -0.15 0.06 0.32 -0.51 4.44 4.16 1kfyA1 PRO 90 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 1kfyA1 PRO 90 HB3 0.11 0.12 0.06 -0.04 2.02 2.27 1kfyA1 PRO 90 HG2 0.44 0.06 0.09 -0.04 2.03 2.58 1kfyA1 PRO 90 HG3 0.18 0.05 0.11 -0.04 2.03 2.33 1kfyA1 PRO 90 HD2 -0.23 0.21 -0.17 -0.04 3.68 3.45 1kfyA1 PRO 90 HD3 -0.11 0.10 0.22 -0.04 3.65 3.81 1kfyA1 THR 91 H -0.18 0.15 -0.54 -0.55 8.28 7.16 1kfyA1 THR 91 HA -0.11 0.06 0.41 -0.75 4.39 4.01 1kfyA1 THR 91 HB -0.16 0.12 0.09 -0.04 4.32 4.32 1kfyA1 THR 91 HG23 -0.11 -0.00 -0.05 -0.04 1.22 1.02 1kfyA1 GLU 92 H -0.19 0.43 -0.04 -0.55 8.60 8.25 1kfyA1 GLU 92 HA -0.18 0.05 0.44 -0.75 4.29 3.85 1kfyA1 GLU 92 HB2 -0.16 0.07 0.08 -0.04 2.09 2.04 1kfyA1 GLU 92 HB3 -0.08 -0.11 -0.06 -0.04 1.99 1.69 1kfyA1 GLU 92 HG2 -0.11 0.19 0.09 -0.04 2.34 2.47 1kfyA1 GLU 92 HG3 -0.06 -0.04 -0.42 -0.04 2.34 1.78 1kfyA1 MET 93 H -0.44 0.55 -0.18 -0.55 8.47 7.85 1kfyA1 MET 93 HA -0.23 0.02 0.56 -0.75 4.52 4.12 1kfyA1 MET 93 HB2 -1.37 0.10 0.01 -0.04 2.15 0.85 1kfyA1 MET 93 HB3 -3.17 0.03 -0.10 -0.04 2.03 -1.24 1kfyA1 MET 93 HG2 -1.57 0.08 -0.16 -0.04 2.63 0.94 1kfyA1 MET 93 HG3 -1.31 -0.04 -0.05 -0.04 2.56 1.12 1kfyA1 MET 93 HE3 -0.30 0.01 -0.07 -0.04 2.10 1.70 1kfyA1 THR 94 H -0.25 0.54 -0.06 -0.55 8.28 7.95 1kfyA1 THR 94 HA 0.25 0.02 0.45 -0.75 4.39 4.36 1kfyA1 THR 94 HB -0.03 0.15 0.23 -0.04 4.32 4.63 1kfyA1 THR 94 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 1kfyA1 GLN 95 H -0.17 0.64 -0.12 -0.55 8.47 8.28 1kfyA1 GLN 95 HA -0.31 0.02 0.30 -0.75 4.36 3.62 1kfyA1 GLN 95 HB2 -0.32 0.06 0.09 -0.04 2.15 1.94 1kfyA1 GLN 95 HB3 -0.42 0.03 0.08 -0.04 2.02 1.67 1kfyA1 GLN 95 HG2 -0.73 -0.01 -0.05 -0.04 2.40 1.57 1kfyA1 GLN 95 HG3 -1.93 -0.02 -0.19 -0.04 2.39 0.21 1kfyA1 GLN 95 HE21 -0.15 0.01 -0.02 -0.04 6.97 6.77 1kfyA1 GLN 95 HE22 -0.22 -0.00 -0.02 -0.04 7.69 7.41 1kfyA1 LEU 96 H -0.05 0.38 -0.44 -0.55 8.37 7.72 1kfyA1 LEU 96 HA 0.08 0.03 0.45 -0.75 4.35 4.16 1kfyA1 LEU 96 HB2 0.35 0.16 0.17 -0.04 1.64 2.27 1kfyA1 LEU 96 HB3 0.28 -0.05 -0.08 -0.04 1.64 1.74 1kfyA1 LEU 96 HG 0.17 0.03 0.01 -0.04 1.64 1.81 1kfyA1 LEU 96 HD13 0.26 -0.02 -0.05 -0.04 0.93 1.07 1kfyA1 LEU 96 HD23 0.24 -0.02 0.01 -0.04 0.89 1.08 1kfyA1 GLU 97 H 0.29 0.46 -0.27 -0.55 8.60 8.54 1kfyA1 GLU 97 HA 0.36 0.14 0.43 -0.75 4.29 4.46 1kfyA1 GLU 97 HB2 0.53 -0.00 0.17 -0.04 2.09 2.74 1kfyA1 GLU 97 HB3 0.22 0.10 0.16 -0.04 1.99 2.42 1kfyA1 GLU 97 HG2 0.52 0.05 0.09 -0.04 2.34 2.95 1kfyA1 GLU 97 HG3 0.26 -0.08 0.03 -0.04 2.34 2.50 1kfyA1 LEU 98 H -0.00 0.42 -0.20 -0.55 8.37 8.04 1kfyA1 LEU 98 HA 0.06 0.03 0.40 -0.75 4.35 4.08 1kfyA1 LEU 98 HB2 -0.27 0.18 0.12 -0.04 1.64 1.63 1kfyA1 LEU 98 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 1kfyA1 LEU 98 HG -0.06 0.11 -0.06 -0.04 1.64 1.59 1kfyA1 LEU 98 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1kfyA1 LEU 98 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1kfyA1 TRP 99 H 0.10 0.27 -0.38 -0.55 7.97 7.41 1kfyA1 TRP 99 HA 0.03 0.11 0.63 -0.75 4.62 4.63 1kfyA1 TRP 99 HB2 0.05 -0.00 0.10 -0.04 3.23 3.33 1kfyA1 TRP 99 HB3 0.03 -0.04 0.15 -0.04 3.23 3.33 1kfyA1 TRP 99 HD1 0.04 0.07 -0.13 -0.04 7.22 7.16 1kfyA1 TRP 99 HE1 0.09 -0.01 -0.05 -0.04 10.20 10.19 1kfyA1 TRP 99 HE3 0.05 -0.05 -0.08 -0.04 7.59 7.47 1kfyA1 TRP 99 HZ2 0.08 0.01 -0.08 -0.04 7.44 7.41 1kfyA1 TRP 99 HZ3 0.04 -0.10 -0.07 -0.04 7.13 6.96 1kfyA1 TRP 99 HH2 0.02 -0.03 -0.08 -0.04 7.19 7.06 1kfyA1 GLY 100 H 0.16 0.34 -0.74 -0.55 8.43 7.64 1kfyA1 GLY 100 HA2 0.06 0.02 0.23 -0.51 4.01 3.81 1kfyA1 GLY 100 HA3 0.06 0.11 0.68 -0.51 4.01 4.35 1kfyA1 CYS 101 H 0.04 0.27 -0.11 -0.55 8.50 8.15 1kfyA1 CYS 101 HA -0.24 0.05 0.36 -0.75 4.58 4.00 1kfyA1 CYS 101 HB2 -0.15 -0.01 0.03 -0.04 2.97 2.80 1kfyA1 CYS 101 HB3 -0.30 -0.03 -0.22 -0.04 2.97 2.38 1kfyA1 PRO 102 HA -0.12 0.19 0.67 -0.51 4.44 4.67 1kfyA1 PRO 102 HB2 -0.24 -0.03 0.13 -0.04 2.28 2.10 1kfyA1 PRO 102 HB3 -0.19 0.08 0.13 -0.04 2.02 2.00 1kfyA1 PRO 102 HG2 -0.87 -0.09 0.13 -0.04 2.03 1.16 1kfyA1 PRO 102 HG3 -0.73 -0.01 0.08 -0.04 2.03 1.33 1kfyA1 PRO 102 HD2 -0.39 0.01 0.17 -0.04 3.68 3.44 1kfyA1 PRO 102 HD3 -0.22 0.22 0.14 -0.04 3.65 3.75 1kfyA1 TRP 103 H 0.08 0.34 0.06 -0.55 7.97 7.91 1kfyA1 TRP 103 HA -0.08 -0.02 0.37 -0.75 4.62 4.14 1kfyA1 TRP 103 HB2 -0.05 0.02 0.05 -0.04 3.23 3.21 1kfyA1 TRP 103 HB3 -0.06 -0.01 0.10 -0.04 3.23 3.22 1kfyA1 TRP 103 HD1 0.12 0.09 0.03 -0.04 7.22 7.41 1kfyA1 TRP 103 HE1 0.16 0.06 -0.11 -0.04 10.20 10.27 1kfyA1 TRP 103 HE3 0.15 -0.03 -0.44 -0.04 7.59 7.23 1kfyA1 TRP 103 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.35 1kfyA1 TRP 103 HZ3 0.17 -0.08 -0.29 -0.04 7.13 6.89 1kfyA1 TRP 103 HH2 0.03 -0.10 -0.14 -0.04 7.19 6.94 1kfyA1 SER 104 H -0.23 0.65 0.51 -0.55 8.46 8.84 1kfyA1 SER 104 HA -0.11 0.07 0.50 -0.75 4.49 4.20 1kfyA1 SER 104 HB2 -1.06 -0.02 0.13 -0.04 3.95 2.96 1kfyA1 SER 104 HB3 -0.20 0.05 0.11 -0.04 3.93 3.85 1kfyA1 ARG 105 H -0.06 0.12 0.18 -0.55 8.46 8.14 1kfyA1 ARG 105 HA -0.10 0.09 1.14 -0.75 4.34 4.72 1kfyA1 ARG 105 HB2 -0.03 -0.04 -0.04 -0.04 1.90 1.75 1kfyA1 ARG 105 HB3 -0.04 0.07 -0.05 -0.04 1.80 1.74 1kfyA1 ARG 105 HG2 -0.03 -0.05 -0.24 -0.04 1.67 1.31 1kfyA1 ARG 105 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.52 1kfyA1 ARG 105 HD2 -0.03 0.15 -0.27 -0.04 3.22 3.03 1kfyA1 ARG 105 HD3 -0.04 -0.07 -0.37 -0.04 3.22 2.70 1kfyA1 ARG 106 H -0.06 0.80 0.16 -0.55 8.46 8.80 1kfyA1 ARG 106 HA -0.01 0.14 0.58 -0.75 4.34 4.30 1kfyA1 ARG 106 HB2 -0.05 -0.09 0.00 -0.04 1.90 1.72 1kfyA1 ARG 106 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.77 1kfyA1 ARG 106 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.53 1kfyA1 ARG 106 HG3 -0.08 0.11 -0.47 -0.04 1.67 1.20 1kfyA1 ARG 106 HD2 -0.06 0.02 -0.09 -0.04 3.22 3.04 1kfyA1 ARG 106 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1kfyA1 PRO 107 HA -0.01 0.13 0.46 -0.51 4.44 4.52 1kfyA1 PRO 107 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 1kfyA1 PRO 107 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1kfyA1 PRO 107 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1kfyA1 PRO 107 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1kfyA1 PRO 107 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 1kfyA1 PRO 107 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1kfyA1 ASP 108 H -0.02 0.05 -0.32 -0.55 8.40 7.56 1kfyA1 ASP 108 HA -0.02 0.16 0.46 -0.75 4.63 4.48 1kfyA1 ASP 108 HB2 -0.02 0.04 0.14 -0.04 2.71 2.84 1kfyA1 ASP 108 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.69 1kfyA1 GLY 109 H -0.02 0.53 -0.67 -0.55 8.43 7.72 1kfyA1 GLY 109 HA2 -0.02 0.05 0.26 -0.51 4.01 3.78 1kfyA1 GLY 109 HA3 -0.02 0.08 0.46 -0.51 4.01 4.02 1kfyA1 SER 110 H -0.05 -0.07 -0.38 -0.55 8.46 7.41 1kfyA1 SER 110 HA -0.09 0.12 0.50 -0.75 4.49 4.27 1kfyA1 SER 110 HB2 -0.13 0.05 0.06 -0.04 3.95 3.89 1kfyA1 SER 110 HB3 -0.07 0.04 -0.00 -0.04 3.93 3.85 1kfyA1 VAL 111 H -0.26 0.10 0.13 -0.55 8.24 7.66 1kfyA1 VAL 111 HA -0.18 0.23 0.67 -0.75 4.13 4.11 1kfyA1 VAL 111 HB -0.49 0.08 0.06 -0.04 2.12 1.74 1kfyA1 VAL 111 HG13 -0.19 0.02 0.00 -0.04 0.97 0.76 1kfyA1 VAL 111 HG23 -1.14 -0.03 -0.09 -0.04 0.95 -0.35 1kfyA1 ASN 112 H -0.20 0.56 0.22 -0.55 8.53 8.56 1kfyA1 ASN 112 HA -0.08 0.07 0.59 -0.75 4.76 4.59 1kfyA1 ASN 112 HB2 -0.02 -0.02 -0.38 -0.04 2.88 2.42 1kfyA1 ASN 112 HB3 -0.01 0.01 -0.18 -0.04 2.79 2.57 1kfyA1 ASN 112 HD21 0.17 -0.00 -0.05 -0.04 7.03 7.10 1kfyA1 ASN 112 HD22 0.20 0.05 -0.13 -0.04 7.74 7.82 1kfyA1 VAL 113 H 0.08 0.22 0.13 -0.55 8.24 8.13 1kfyA1 VAL 113 HA 0.30 0.32 0.78 -0.75 4.13 4.78 1kfyA1 VAL 113 HB 0.07 -0.16 -0.33 -0.04 2.12 1.67 1kfyA1 VAL 113 HG13 -0.34 0.00 -0.50 -0.04 0.97 0.09 1kfyA1 VAL 113 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.69 1kfyA1 ARG 114 H 0.12 0.55 0.24 -0.55 8.46 8.81 1kfyA1 ARG 114 HA 0.00 0.20 0.77 -0.75 4.34 4.56 1kfyA1 ARG 114 HB2 -0.10 -0.01 0.11 -0.04 1.90 1.86 1kfyA1 ARG 114 HB3 -0.27 0.09 -0.11 -0.04 1.80 1.47 1kfyA1 ARG 114 HG2 -0.50 0.05 -0.10 -0.04 1.67 1.08 1kfyA1 ARG 114 HG3 0.23 -0.07 -0.26 -0.04 1.67 1.54 1kfyA1 ARG 114 HD2 -0.13 0.00 -0.06 -0.04 3.22 2.99 1kfyA1 ARG 114 HD3 -0.95 0.03 -0.09 -0.04 3.22 2.16 1kfyA1 ARG 115 H -0.02 0.25 0.13 -0.55 8.46 8.27 1kfyA1 ARG 115 HA 0.10 -0.02 0.81 -0.75 4.34 4.48 1kfyA1 ARG 115 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 1kfyA1 ARG 115 HB3 -0.05 0.06 0.11 -0.04 1.80 1.87 1kfyA1 ARG 115 HG2 -0.07 -0.12 -0.41 -0.04 1.67 1.03 1kfyA1 ARG 115 HG3 0.01 0.01 -0.13 -0.04 1.67 1.52 1kfyA1 ARG 115 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1kfyA1 ARG 115 HD3 -0.01 -0.04 -0.18 -0.04 3.22 2.95 1kfyA1 PHE 116 H 0.16 0.27 0.19 -0.55 8.34 8.41 1kfyA1 PHE 116 HA 0.01 0.17 0.59 -0.75 4.62 4.64 1kfyA1 PHE 116 HB2 0.04 0.03 -0.21 -0.04 3.15 2.96 1kfyA1 PHE 116 HB3 0.04 -0.12 -0.15 -0.04 3.06 2.79 1kfyA1 PHE 116 HD2 0.02 -0.10 -0.38 -0.04 7.28 6.77 1kfyA1 PHE 116 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.21 1kfyA1 PHE 116 HZ 0.01 0.05 0.02 -0.04 7.32 7.36 1kfyA1 GLY 117 H 0.17 0.16 0.14 -0.55 8.43 8.36 1kfyA1 GLY 117 HA2 0.07 0.03 0.43 -0.51 4.01 4.03 1kfyA1 GLY 117 HA3 0.10 0.05 0.46 -0.51 4.01 4.11 1kfyA1 GLY 118 H 0.01 0.01 -0.55 -0.55 8.43 7.36 1kfyA1 GLY 118 HA2 -0.01 0.06 0.18 -0.51 4.01 3.73 1kfyA1 GLY 118 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1kfyA1 MET 119 H 0.05 0.29 -0.39 -0.55 8.47 7.87 1kfyA1 MET 119 HA 0.04 0.02 0.32 -0.75 4.52 4.14 1kfyA1 MET 119 HB2 0.04 -0.09 -0.02 -0.04 2.15 2.04 1kfyA1 MET 119 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.93 1kfyA1 MET 119 HG2 0.07 -0.03 -0.02 -0.04 2.63 2.61 1kfyA1 MET 119 HG3 0.07 0.08 -0.02 -0.04 2.56 2.65 1kfyA1 MET 119 HE3 0.11 -0.03 -0.13 -0.04 2.10 2.02 1kfyA1 LYS 120 H 0.01 0.08 0.14 -0.55 8.42 8.09 1kfyA1 LYS 120 HA 0.00 0.15 0.38 -0.75 4.32 4.10 1kfyA1 LYS 120 HB2 -0.02 0.06 0.11 -0.04 1.87 1.99 1kfyA1 LYS 120 HB3 -0.06 -0.10 0.14 -0.04 1.79 1.72 1kfyA1 LYS 120 HG2 -0.07 -0.03 -0.17 -0.04 1.46 1.14 1kfyA1 LYS 120 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.43 1kfyA1 LYS 120 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1kfyA1 LYS 120 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1kfyA1 LYS 120 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.83 1kfyA1 LYS 120 HE3 -0.19 -0.02 -0.01 -0.04 2.99 2.73 1kfyA1 ILE 121 H -0.02 0.02 -0.12 -0.55 8.25 7.58 1kfyA1 ILE 121 HA 0.02 0.19 0.73 -0.75 4.18 4.36 1kfyA1 ILE 121 HB -0.05 -0.11 0.02 -0.04 1.89 1.71 1kfyA1 ILE 121 HG12 -0.14 -0.10 -0.03 -0.04 1.49 1.18 1kfyA1 ILE 121 HG13 -0.13 0.07 -0.03 -0.04 1.21 1.09 1kfyA1 ILE 121 HG23 -0.24 0.05 -0.20 -0.04 0.93 0.50 1kfyA1 ILE 121 HD13 0.05 0.05 -0.23 -0.04 0.88 0.71 1kfyA1 GLU 122 H 0.03 0.19 0.03 -0.55 8.60 8.30 1kfyA1 GLU 122 HA 0.04 -0.03 0.24 -0.75 4.29 3.79 1kfyA1 GLU 122 HB2 0.05 -0.02 -0.57 -0.04 2.09 1.51 1kfyA1 GLU 122 HB3 0.03 0.02 -0.15 -0.04 1.99 1.85 1kfyA1 GLU 122 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1kfyA1 GLU 122 HG3 0.04 0.13 -0.13 -0.04 2.34 2.34 1kfyA1 ARG 123 H 0.06 0.07 0.16 -0.55 8.46 8.20 1kfyA1 ARG 123 HA 0.06 0.14 0.42 -0.75 4.34 4.20 1kfyA1 ARG 123 HB2 0.01 0.03 -0.10 -0.04 1.90 1.79 1kfyA1 ARG 123 HB3 -0.04 0.09 -0.30 -0.04 1.80 1.50 1kfyA1 ARG 123 HG2 -0.08 0.13 -0.10 -0.04 1.67 1.57 1kfyA1 ARG 123 HG3 -0.13 -0.10 -0.19 -0.04 1.67 1.21 1kfyA1 ARG 123 HD2 -0.84 0.01 -0.10 -0.04 3.22 2.25 1kfyA1 ARG 123 HD3 -0.33 -0.10 -0.18 -0.04 3.22 2.58 1kfyA1 THR 124 H 0.14 0.39 0.18 -0.55 8.28 8.45 1kfyA1 THR 124 HA 0.16 0.11 0.55 -0.75 4.39 4.45 1kfyA1 THR 124 HB 0.21 0.19 0.04 -0.04 4.32 4.72 1kfyA1 THR 124 HG23 -0.13 -0.00 -0.42 -0.04 1.22 0.63 1kfyA1 TRP 125 H 0.35 0.60 0.24 -0.55 7.97 8.61 1kfyA1 TRP 125 HA 0.04 0.27 0.64 -0.75 4.62 4.81 1kfyA1 TRP 125 HB2 -0.72 -0.04 0.12 -0.04 3.23 2.55 1kfyA1 TRP 125 HB3 -1.10 0.03 0.03 -0.04 3.23 2.15 1kfyA1 TRP 125 HD1 -0.16 -0.08 -0.16 -0.04 7.22 6.78 1kfyA1 TRP 125 HE1 -0.17 0.35 -0.08 -0.04 10.20 10.26 1kfyA1 TRP 125 HE3 -1.99 0.01 -0.09 -0.04 7.59 5.48 1kfyA1 TRP 125 HZ2 -0.17 0.06 -0.07 -0.04 7.44 7.22 1kfyA1 TRP 125 HZ3 -0.41 0.09 -0.29 -0.04 7.13 6.47 1kfyA1 TRP 125 HH2 -0.19 0.02 -0.04 -0.04 7.19 6.94 1kfyA1 PHE 126 H 0.27 0.36 0.25 -0.55 8.34 8.67 1kfyA1 PHE 126 HA 0.52 0.02 0.78 -0.75 4.62 5.18 1kfyA1 PHE 126 HB2 0.21 0.19 0.06 -0.04 3.15 3.57 1kfyA1 PHE 126 HB3 0.18 0.07 -0.20 -0.04 3.06 3.07 1kfyA1 PHE 126 HD2 0.15 0.06 -0.03 -0.04 7.28 7.42 1kfyA1 PHE 126 HE2 0.07 -0.01 -0.38 -0.04 7.38 7.02 1kfyA1 PHE 126 HZ 0.07 0.02 -0.16 -0.04 7.32 7.21 1kfyA1 ALA 127 H 0.37 0.10 -0.01 -0.55 8.40 8.31 1kfyA1 ALA 127 HA 0.02 0.25 0.88 -0.75 4.34 4.73 1kfyA1 ALA 127 HB3 0.00 -0.00 -0.08 -0.04 1.41 1.29 1kfyA1 ALA 128 H 0.10 0.17 -0.06 -0.55 8.40 8.06 1kfyA1 ALA 128 HA 0.27 0.15 0.33 -0.75 4.34 4.33 1kfyA1 ALA 128 HB3 0.13 0.05 0.09 -0.04 1.41 1.65 1kfyA1 ASP 129 H 0.15 0.13 0.15 -0.55 8.40 8.28 1kfyA1 ASP 129 HA 0.21 0.42 1.03 -0.75 4.63 5.54 1kfyA1 ASP 129 HB2 0.20 -0.11 0.28 -0.04 2.71 3.04 1kfyA1 ASP 129 HB3 0.18 0.19 0.09 -0.04 2.70 3.11 1kfyA1 LYS 130 H 0.15 0.59 -0.25 -0.55 8.42 8.35 1kfyA1 LYS 130 HA -0.07 0.19 0.78 -0.75 4.32 4.46 1kfyA1 LYS 130 HB2 0.01 0.11 0.10 -0.04 1.87 2.04 1kfyA1 LYS 130 HB3 -0.16 -0.08 0.23 -0.04 1.79 1.75 1kfyA1 LYS 130 HG2 -0.64 0.03 0.08 -0.04 1.46 0.88 1kfyA1 LYS 130 HG3 -0.40 -0.04 -0.10 -0.04 1.46 0.88 1kfyA1 LYS 130 HD2 -0.21 -0.00 -0.01 -0.04 1.69 1.43 1kfyA1 LYS 130 HD3 -0.47 0.02 0.02 -0.04 1.68 1.20 1kfyA1 LYS 130 HE2 -0.66 -0.01 -0.00 -0.04 2.99 2.27 1kfyA1 LYS 130 HE3 -0.37 0.02 -0.01 -0.04 2.99 2.59 1kfyA1 THR 131 H 0.16 0.23 -0.19 -0.55 8.28 7.93 1kfyA1 THR 131 HA 0.16 0.09 0.32 -0.75 4.39 4.20 1kfyA1 THR 131 HB 0.15 -0.12 -0.32 -0.04 4.32 4.00 1kfyA1 THR 131 HG23 0.31 -0.02 -0.18 -0.04 1.22 1.29 1kfyA1 GLY 132 H 0.09 0.78 -0.20 -0.55 8.43 8.55 1kfyA1 GLY 132 HA2 0.07 -0.10 0.41 -0.51 4.01 3.89 1kfyA1 GLY 132 HA3 0.06 0.13 0.38 -0.51 4.01 4.08 1kfyA1 PHE 133 H 0.14 0.26 -0.21 -0.55 8.34 7.98 1kfyA1 PHE 133 HA 0.00 -0.04 0.50 -0.75 4.62 4.32 1kfyA1 PHE 133 HB2 -0.19 0.14 0.20 -0.04 3.15 3.26 1kfyA1 PHE 133 HB3 -0.30 0.17 0.23 -0.04 3.06 3.12 1kfyA1 PHE 133 HD2 -0.66 0.03 -0.02 -0.04 7.28 6.59 1kfyA1 PHE 133 HE2 -0.44 0.01 -0.03 -0.04 7.38 6.88 1kfyA1 PHE 133 HZ -0.39 0.01 -0.03 -0.04 7.32 6.87 1kfyA1 HIS 134 H 0.10 0.50 -0.16 -0.55 8.41 8.31 1kfyA1 HIS 134 HA -0.27 0.09 0.35 -0.75 4.63 4.04 1kfyA1 HIS 134 HB2 -0.11 0.04 0.05 -0.04 3.26 3.20 1kfyA1 HIS 134 HB3 -0.25 -0.01 0.01 -0.04 3.20 2.90 1kfyA1 HIS 134 HD2 -0.11 -0.01 -0.00 -0.04 6.97 6.79 1kfyA1 HIS 134 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 1kfyA1 MET 135 H -0.00 0.26 -0.55 -0.55 8.47 7.64 1kfyA1 MET 135 HA -0.05 0.17 0.66 -0.75 4.52 4.55 1kfyA1 MET 135 HB2 0.05 -0.03 0.11 -0.04 2.15 2.24 1kfyA1 MET 135 HB3 0.08 -0.07 -0.06 -0.04 2.03 1.94 1kfyA1 MET 135 HG2 -0.03 0.04 -0.10 -0.04 2.63 2.50 1kfyA1 MET 135 HG3 -0.08 0.24 -0.07 -0.04 2.56 2.61 1kfyA1 MET 135 HE3 0.18 0.01 -0.12 -0.04 2.10 2.12 1kfyA1 LEU 136 H 0.02 0.65 0.07 -0.55 8.37 8.56 1kfyA1 LEU 136 HA 0.03 -0.05 0.33 -0.75 4.35 3.91 1kfyA1 LEU 136 HB2 0.02 -0.18 -0.04 -0.04 1.64 1.41 1kfyA1 LEU 136 HB3 0.01 0.18 0.08 -0.04 1.64 1.87 1kfyA1 LEU 136 HG -0.14 0.04 -0.31 -0.04 1.64 1.18 1kfyA1 LEU 136 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1kfyA1 LEU 136 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 1kfyA1 HIS 137 H -0.00 0.59 -0.25 -0.55 8.41 8.20 1kfyA1 HIS 137 HA 0.00 0.00 0.47 -0.75 4.63 4.35 1kfyA1 HIS 137 HB2 -0.45 0.18 0.07 -0.04 3.26 3.02 1kfyA1 HIS 137 HB3 -0.18 0.02 -0.09 -0.04 3.20 2.90 1kfyA1 HIS 137 HD2 -0.49 0.02 0.09 -0.04 6.97 6.55 1kfyA1 HIS 137 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 1kfyA1 THR 138 H 0.02 0.24 -0.41 -0.55 8.28 7.57 1kfyA1 THR 138 HA 0.03 0.09 0.38 -0.75 4.39 4.14 1kfyA1 THR 138 HB 0.04 -0.03 0.23 -0.04 4.32 4.52 1kfyA1 THR 138 HG23 0.19 0.05 -0.15 -0.04 1.22 1.27 1kfyA1 LEU 139 H 0.08 0.71 -0.14 -0.55 8.37 8.47 1kfyA1 LEU 139 HA 0.01 0.04 0.29 -0.75 4.35 3.95 1kfyA1 LEU 139 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 1kfyA1 LEU 139 HB3 0.06 -0.08 -0.11 -0.04 1.64 1.47 1kfyA1 LEU 139 HG 0.15 0.13 0.01 -0.04 1.64 1.89 1kfyA1 LEU 139 HD13 0.12 -0.07 -0.04 -0.04 0.93 0.89 1kfyA1 LEU 139 HD23 0.35 -0.00 -0.07 -0.04 0.89 1.13 1kfyA1 PHE 140 H 0.12 0.64 -0.06 -0.55 8.34 8.48 1kfyA1 PHE 140 HA -0.07 -0.04 0.29 -0.75 4.62 4.05 1kfyA1 PHE 140 HB2 -0.12 -0.04 0.06 -0.04 3.15 3.00 1kfyA1 PHE 140 HB3 -0.18 0.07 0.13 -0.04 3.06 3.04 1kfyA1 PHE 140 HD2 -0.10 0.02 -0.04 -0.04 7.28 7.12 1kfyA1 PHE 140 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1kfyA1 PHE 140 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1kfyA1 GLN 141 H -0.01 0.74 -0.16 -0.55 8.47 8.49 1kfyA1 GLN 141 HA -0.46 -0.02 0.48 -0.75 4.36 3.61 1kfyA1 GLN 141 HB2 -0.05 0.17 0.15 -0.04 2.15 2.38 1kfyA1 GLN 141 HB3 -0.10 -0.03 0.03 -0.04 2.02 1.87 1kfyA1 GLN 141 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1kfyA1 GLN 141 HG3 0.12 -0.09 0.04 -0.04 2.39 2.42 1kfyA1 GLN 141 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.96 1kfyA1 GLN 141 HE22 0.21 -0.07 -0.03 -0.04 7.69 7.76 1kfyA1 THR 142 H -0.17 0.72 -0.07 -0.55 8.28 8.20 1kfyA1 THR 142 HA -0.29 0.01 0.42 -0.75 4.39 3.77 1kfyA1 THR 142 HB -0.52 0.06 0.14 -0.04 4.32 3.97 1kfyA1 THR 142 HG23 -1.49 -0.04 -0.04 -0.04 1.22 -0.39 1kfyA1 SER 143 H -0.23 0.53 -0.29 -0.55 8.46 7.93 1kfyA1 SER 143 HA 0.17 0.02 0.41 -0.75 4.49 4.33 1kfyA1 SER 143 HB2 -0.05 -0.09 0.08 -0.04 3.95 3.84 1kfyA1 SER 143 HB3 -0.11 0.01 0.02 -0.04 3.93 3.80 1kfyA1 LEU 144 H -0.28 0.55 -0.56 -0.55 8.37 7.54 1kfyA1 LEU 144 HA -0.18 0.07 0.62 -0.75 4.35 4.10 1kfyA1 LEU 144 HB2 -0.24 0.20 0.13 -0.04 1.64 1.69 1kfyA1 LEU 144 HB3 -0.19 -0.08 0.09 -0.04 1.64 1.42 1kfyA1 LEU 144 HG -0.63 0.16 0.13 -0.04 1.64 1.26 1kfyA1 LEU 144 HD13 -0.24 -0.03 0.03 -0.04 0.93 0.65 1kfyA1 LEU 144 HD23 -0.37 -0.03 -0.01 -0.04 0.89 0.44 1kfyA1 GLN 145 H -0.28 0.39 -0.21 -0.55 8.47 7.82 1kfyA1 GLN 145 HA -0.22 0.08 0.54 -0.75 4.36 4.01 1kfyA1 GLN 145 HB2 -0.41 -0.06 0.16 -0.04 2.15 1.80 1kfyA1 GLN 145 HB3 -0.32 -0.03 0.10 -0.04 2.02 1.73 1kfyA1 GLN 145 HG2 -0.68 0.49 0.19 -0.04 2.40 2.36 1kfyA1 GLN 145 HG3 -1.79 -0.05 -0.21 -0.04 2.39 0.30 1kfyA1 GLN 145 HE21 -0.25 -0.06 0.04 -0.04 6.97 6.66 1kfyA1 GLN 145 HE22 -0.41 0.18 0.16 -0.04 7.69 7.57 1kfyA1 PHE 146 H 0.02 0.31 -0.54 -0.55 8.34 7.58 1kfyA1 PHE 146 HA -0.06 0.29 1.11 -0.75 4.62 5.20 1kfyA1 PHE 146 HB2 -0.09 0.04 0.17 -0.04 3.15 3.23 1kfyA1 PHE 146 HB3 -0.06 -0.07 0.06 -0.04 3.06 2.95 1kfyA1 PHE 146 HD2 -0.12 0.02 -0.02 -0.04 7.28 7.13 1kfyA1 PHE 146 HE2 -0.22 0.01 -0.12 -0.04 7.38 7.01 1kfyA1 PHE 146 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 1kfyA1 PRO 147 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1kfyA1 PRO 147 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1kfyA1 PRO 147 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1kfyA1 PRO 147 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 1kfyA1 PRO 147 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1kfyA1 PRO 147 HD2 0.06 0.10 0.34 -0.04 3.68 4.14 1kfyA1 PRO 147 HD3 -0.04 0.23 0.10 -0.04 3.65 3.90 1kfyA1 GLN 148 H 0.08 0.06 -0.36 -0.55 8.47 7.70 1kfyA1 GLN 148 HA 0.03 0.17 0.48 -0.75 4.36 4.29 1kfyA1 GLN 148 HB2 0.02 -0.10 -0.01 -0.04 2.15 2.02 1kfyA1 GLN 148 HB3 0.00 -0.08 -0.09 -0.04 2.02 1.81 1kfyA1 GLN 148 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 1kfyA1 GLN 148 HG3 0.03 0.12 0.04 -0.04 2.39 2.54 1kfyA1 GLN 148 HE21 0.15 -0.07 0.09 -0.04 6.97 7.10 1kfyA1 GLN 148 HE22 0.06 -0.04 0.18 -0.04 7.69 7.85 1kfyA1 ILE 149 H 0.05 0.37 -0.24 -0.55 8.25 7.87 1kfyA1 ILE 149 HA 0.01 0.07 0.67 -0.75 4.18 4.17 1kfyA1 ILE 149 HB 0.02 0.24 0.20 -0.04 1.89 2.30 1kfyA1 ILE 149 HG12 -0.05 -0.08 -0.10 -0.04 1.49 1.22 1kfyA1 ILE 149 HG13 -0.04 -0.07 -0.05 -0.04 1.21 1.01 1kfyA1 ILE 149 HG23 0.01 -0.07 -0.18 -0.04 0.93 0.65 1kfyA1 ILE 149 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.61 1kfyA1 GLN 150 H 0.03 0.81 0.40 -0.55 8.47 9.17 1kfyA1 GLN 150 HA -0.04 0.13 0.91 -0.75 4.36 4.61 1kfyA1 GLN 150 HB2 -0.01 0.08 0.03 -0.04 2.15 2.22 1kfyA1 GLN 150 HB3 0.06 0.01 0.15 -0.04 2.02 2.20 1kfyA1 GLN 150 HG2 -0.11 -0.05 -0.04 -0.04 2.40 2.16 1kfyA1 GLN 150 HG3 -0.36 -0.00 -0.30 -0.04 2.39 1.69 1kfyA1 GLN 150 HE21 -0.16 -0.07 0.04 -0.04 6.97 6.74 1kfyA1 GLN 150 HE22 -0.35 0.27 -0.01 -0.04 7.69 7.56 1kfyA1 ARG 151 H -0.05 0.21 0.08 -0.55 8.46 8.15 1kfyA1 ARG 151 HA 0.07 0.25 0.65 -0.75 4.34 4.55 1kfyA1 ARG 151 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 1kfyA1 ARG 151 HB3 0.05 -0.15 -0.02 -0.04 1.80 1.63 1kfyA1 ARG 151 HG2 0.08 -0.01 -0.02 -0.04 1.67 1.69 1kfyA1 ARG 151 HG3 0.05 0.13 -0.05 -0.04 1.67 1.76 1kfyA1 ARG 151 HD2 0.21 -0.12 -0.00 -0.04 3.22 3.27 1kfyA1 ARG 151 HD3 0.28 -0.03 -0.02 -0.04 3.22 3.41 1kfyA1 PHE 152 H 0.14 0.52 0.14 -0.55 8.34 8.59 1kfyA1 PHE 152 HA -0.26 0.21 0.78 -0.75 4.62 4.60 1kfyA1 PHE 152 HB2 -0.26 -0.08 0.05 -0.04 3.15 2.81 1kfyA1 PHE 152 HB3 -0.90 -0.06 0.03 -0.04 3.06 2.08 1kfyA1 PHE 152 HD2 -0.66 0.00 -0.25 -0.04 7.28 6.34 1kfyA1 PHE 152 HE2 -0.67 0.03 -0.15 -0.04 7.38 6.55 1kfyA1 PHE 152 HZ -0.79 0.01 -0.14 -0.04 7.32 6.36 1kfyA1 ASP 153 H 0.01 0.19 -0.21 -0.55 8.40 7.85 1kfyA1 ASP 153 HA -0.02 0.00 0.40 -0.75 4.63 4.26 1kfyA1 ASP 153 HB2 0.02 0.05 -0.01 -0.04 2.71 2.73 1kfyA1 ASP 153 HB3 -0.51 -0.07 -0.04 -0.04 2.70 2.03 1kfyA1 GLU 154 H -0.14 0.13 -0.02 -0.55 8.60 8.03 1kfyA1 GLU 154 HA -0.01 -0.02 0.18 -0.75 4.29 3.68 1kfyA1 GLU 154 HB2 -0.05 0.10 -0.07 -0.04 2.09 2.04 1kfyA1 GLU 154 HB3 0.09 -0.03 0.13 -0.04 1.99 2.14 1kfyA1 GLU 154 HG2 -0.23 -0.03 -0.19 -0.04 2.34 1.85 1kfyA1 GLU 154 HG3 -0.79 -0.06 -0.25 -0.04 2.34 1.20 1kfyA1 HIS 155 H 0.13 0.48 -0.07 -0.55 8.41 8.42 1kfyA1 HIS 155 HA 0.06 0.20 0.84 -0.75 4.63 4.98 1kfyA1 HIS 155 HB2 0.07 0.20 0.01 -0.04 3.26 3.50 1kfyA1 HIS 155 HB3 0.02 -0.10 -0.21 -0.04 3.20 2.86 1kfyA1 HIS 155 HD2 0.06 -0.05 -0.36 -0.04 6.97 6.58 1kfyA1 HIS 155 HE1 0.05 0.01 -0.09 -0.04 7.75 7.68 1kfyA1 PHE 156 H 0.14 0.61 0.19 -0.55 8.34 8.73 1kfyA1 PHE 156 HA -0.01 0.05 0.81 -0.75 4.62 4.72 1kfyA1 PHE 156 HB2 -0.08 -0.00 0.03 -0.04 3.15 3.06 1kfyA1 PHE 156 HB3 -0.06 0.02 0.18 -0.04 3.06 3.15 1kfyA1 PHE 156 HD2 -0.03 -0.04 -0.22 -0.04 7.28 6.95 1kfyA1 PHE 156 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 1kfyA1 PHE 156 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 1kfyA1 VAL 157 H -0.20 0.13 0.07 -0.55 8.24 7.69 1kfyA1 VAL 157 HA -0.00 0.06 0.55 -0.75 4.13 3.99 1kfyA1 VAL 157 HB -0.19 -0.09 0.07 -0.04 2.12 1.87 1kfyA1 VAL 157 HG13 -0.07 0.04 -0.29 -0.04 0.97 0.61 1kfyA1 VAL 157 HG23 -0.09 0.01 -0.12 -0.04 0.95 0.70 1kfyA1 LEU 158 H 0.07 0.57 0.49 -0.55 8.37 8.96 1kfyA1 LEU 158 HA 0.23 0.09 0.67 -0.75 4.35 4.59 1kfyA1 LEU 158 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 1kfyA1 LEU 158 HB3 0.10 0.02 -0.05 -0.04 1.64 1.67 1kfyA1 LEU 158 HG 0.19 0.06 -0.07 -0.04 1.64 1.78 1kfyA1 LEU 158 HD13 0.05 0.00 -0.15 -0.04 0.93 0.79 1kfyA1 LEU 158 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.94 1kfyA1 ASP 159 H 0.04 0.36 0.27 -0.55 8.40 8.53 1kfyA1 ASP 159 HA 0.08 0.05 0.40 -0.75 4.63 4.40 1kfyA1 ASP 159 HB2 0.10 0.18 -0.20 -0.04 2.71 2.74 1kfyA1 ASP 159 HB3 0.08 -0.06 -0.07 -0.04 2.70 2.61 1kfyA1 ILE 160 H 0.05 0.18 0.12 -0.55 8.25 8.05 1kfyA1 ILE 160 HA -0.06 0.15 0.99 -0.75 4.18 4.51 1kfyA1 ILE 160 HB -0.17 0.07 0.10 -0.04 1.89 1.84 1kfyA1 ILE 160 HG12 -0.25 -0.02 0.00 -0.04 1.49 1.18 1kfyA1 ILE 160 HG13 -0.87 0.00 -0.29 -0.04 1.21 0.00 1kfyA1 ILE 160 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1kfyA1 ILE 160 HD13 -0.29 0.00 -0.11 -0.04 0.88 0.45 1kfyA1 LEU 161 H -0.08 0.55 0.10 -0.55 8.37 8.39 1kfyA1 LEU 161 HA -0.01 0.18 0.86 -0.75 4.35 4.63 1kfyA1 LEU 161 HB2 -0.01 -0.07 -0.21 -0.04 1.64 1.31 1kfyA1 LEU 161 HB3 0.00 0.04 -0.11 -0.04 1.64 1.53 1kfyA1 LEU 161 HG -0.01 -0.09 -0.52 -0.04 1.64 0.98 1kfyA1 LEU 161 HD13 0.01 0.05 -0.20 -0.04 0.93 0.75 1kfyA1 LEU 161 HD23 0.02 0.04 -0.34 -0.04 0.89 0.57 1kfyA1 VAL 162 H -0.01 0.27 0.11 -0.55 8.24 8.06 1kfyA1 VAL 162 HA -0.03 0.32 1.02 -0.75 4.13 4.70 1kfyA1 VAL 162 HB 0.06 0.01 -0.02 -0.04 2.12 2.14 1kfyA1 VAL 162 HG13 0.01 -0.01 -0.27 -0.04 0.97 0.65 1kfyA1 VAL 162 HG23 -0.31 0.01 -0.28 -0.04 0.95 0.32 1kfyA1 ASP 163 H 0.04 0.74 0.19 -0.55 8.40 8.82 1kfyA1 ASP 163 HA 0.03 0.07 0.67 -0.75 4.63 4.64 1kfyA1 ASP 163 HB2 0.02 0.05 -0.23 -0.04 2.71 2.51 1kfyA1 ASP 163 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1kfyA1 ASP 164 H 0.02 0.16 0.13 -0.55 8.40 8.16 1kfyA1 ASP 164 HA 0.02 0.03 0.37 -0.75 4.63 4.29 1kfyA1 ASP 164 HB2 0.01 -0.08 -0.04 -0.04 2.71 2.56 1kfyA1 ASP 164 HB3 0.02 0.22 0.10 -0.04 2.70 2.99 1kfyA1 GLY 165 H 0.03 0.02 -0.15 -0.55 8.43 7.78 1kfyA1 GLY 165 HA2 0.01 -0.00 0.28 -0.51 4.01 3.78 1kfyA1 GLY 165 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 1kfyA1 HIS 166 H 0.08 0.22 -0.38 -0.55 8.41 7.79 1kfyA1 HIS 166 HA -0.04 0.30 1.01 -0.75 4.63 5.14 1kfyA1 HIS 166 HB2 -0.02 0.01 -0.13 -0.04 3.26 3.08 1kfyA1 HIS 166 HB3 -0.01 -0.03 -0.00 -0.04 3.20 3.11 1kfyA1 HIS 166 HD2 -0.01 -0.09 0.02 -0.04 6.97 6.84 1kfyA1 HIS 166 HE1 0.01 0.12 0.22 -0.04 7.75 8.06 1kfyA1 VAL 167 H -0.35 0.56 0.22 -0.55 8.24 8.12 1kfyA1 VAL 167 HA -0.04 0.13 0.74 -0.75 4.13 4.21 1kfyA1 VAL 167 HB -0.14 -0.06 -0.03 -0.04 2.12 1.85 1kfyA1 VAL 167 HG13 -0.13 0.05 -0.19 -0.04 0.97 0.66 1kfyA1 VAL 167 HG23 -0.07 -0.07 -0.00 -0.04 0.95 0.76 1kfyA1 ARG 168 H 0.00 0.72 0.36 -0.55 8.46 8.99 1kfyA1 ARG 168 HA 0.07 0.36 0.98 -0.75 4.34 5.00 1kfyA1 ARG 168 HB2 0.02 -0.06 0.00 -0.04 1.90 1.82 1kfyA1 ARG 168 HB3 0.02 -0.08 0.16 -0.04 1.80 1.86 1kfyA1 ARG 168 HG2 0.08 0.08 -0.52 -0.04 1.67 1.27 1kfyA1 ARG 168 HG3 0.02 -0.16 -0.15 -0.04 1.67 1.35 1kfyA1 ARG 168 HD2 -0.01 -0.14 -0.06 -0.04 3.22 2.96 1kfyA1 ARG 168 HD3 0.07 0.27 0.01 -0.04 3.22 3.52 1kfyA1 GLY 169 H -0.00 0.10 0.10 -0.55 8.43 8.08 1kfyA1 GLY 169 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1kfyA1 GLY 169 HA3 -0.01 0.32 1.26 -0.51 4.01 5.07 1kfyA1 LEU 170 H -0.03 0.70 0.40 -0.55 8.37 8.90 1kfyA1 LEU 170 HA -0.03 0.04 0.59 -0.75 4.35 4.20 1kfyA1 LEU 170 HB2 -0.05 0.09 0.08 -0.04 1.64 1.72 1kfyA1 LEU 170 HB3 -0.06 0.05 -0.12 -0.04 1.64 1.47 1kfyA1 LEU 170 HG -0.08 0.02 -0.08 -0.04 1.64 1.46 1kfyA1 LEU 170 HD13 -0.10 -0.01 -0.48 -0.04 0.93 0.29 1kfyA1 LEU 170 HD23 -0.09 -0.01 -0.22 -0.04 0.89 0.53 1kfyA1 VAL 171 H 0.00 0.64 0.34 -0.55 8.24 8.68 1kfyA1 VAL 171 HA 0.02 0.42 1.19 -0.75 4.13 5.00 1kfyA1 VAL 171 HB 0.04 -0.09 0.15 -0.04 2.12 2.18 1kfyA1 VAL 171 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1kfyA1 VAL 171 HG23 0.03 0.01 -0.11 -0.04 0.95 0.83 1kfyA1 ALA 172 H 0.04 0.55 0.32 -0.55 8.40 8.77 1kfyA1 ALA 172 HA 0.07 0.07 0.93 -0.75 4.34 4.66 1kfyA1 ALA 172 HB3 0.06 -0.03 -0.32 -0.04 1.41 1.07 1kfyA1 MET 173 H 0.13 0.31 0.07 -0.55 8.47 8.43 1kfyA1 MET 173 HA 0.03 0.31 1.06 -0.75 4.52 5.17 1kfyA1 MET 173 HB2 0.02 0.04 -0.13 -0.04 2.15 2.05 1kfyA1 MET 173 HB3 0.01 -0.11 0.05 -0.04 2.03 1.93 1kfyA1 MET 173 HG2 -0.06 0.05 -0.41 -0.04 2.63 2.16 1kfyA1 MET 173 HG3 -0.03 0.05 -0.35 -0.04 2.56 2.19 1kfyA1 MET 173 HE3 -0.09 0.03 -0.10 -0.04 2.10 1.89 1kfyA1 ASN 174 H -0.04 0.88 0.23 -0.55 8.53 9.06 1kfyA1 ASN 174 HA -0.95 0.11 0.61 -0.75 4.76 3.78 1kfyA1 ASN 174 HB2 0.01 0.11 0.10 -0.04 2.88 3.06 1kfyA1 ASN 174 HB3 -0.05 -0.15 0.27 -0.04 2.79 2.82 1kfyA1 ASN 174 HD21 0.11 0.03 0.00 -0.04 7.03 7.14 1kfyA1 ASN 174 HD22 0.21 0.07 -0.01 -0.04 7.74 7.96 1kfyA1 MET 175 H -0.27 0.54 0.43 -0.55 8.47 8.63 1kfyA1 MET 175 HA -0.18 0.05 0.28 -0.75 4.52 3.92 1kfyA1 MET 175 HB2 -0.04 0.27 0.22 -0.04 2.15 2.56 1kfyA1 MET 175 HB3 -0.34 -0.06 -0.00 -0.04 2.03 1.59 1kfyA1 MET 175 HG2 -0.25 -0.03 -0.02 -0.04 2.63 2.29 1kfyA1 MET 175 HG3 -0.08 0.02 0.03 -0.04 2.56 2.49 1kfyA1 MET 175 HE3 -0.24 -0.02 -0.01 -0.04 2.10 1.78 1kfyA1 MET 176 H 0.01 0.14 -0.04 -0.55 8.47 8.03 1kfyA1 MET 176 HA 0.22 0.04 0.56 -0.75 4.52 4.58 1kfyA1 MET 176 HB2 0.11 0.01 0.11 -0.04 2.15 2.35 1kfyA1 MET 176 HB3 0.05 -0.00 0.09 -0.04 2.03 2.12 1kfyA1 MET 176 HG2 0.05 0.02 -0.01 -0.04 2.63 2.65 1kfyA1 MET 176 HG3 0.06 0.03 -0.05 -0.04 2.56 2.56 1kfyA1 MET 176 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 1kfyA1 GLU 177 H -0.00 -0.02 -0.09 -0.55 8.60 7.95 1kfyA1 GLU 177 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1kfyA1 GLU 177 HB2 0.00 -0.07 0.11 -0.04 2.09 2.10 1kfyA1 GLU 177 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1kfyA1 GLU 177 HG2 0.03 -0.10 0.04 -0.04 2.34 2.27 1kfyA1 GLU 177 HG3 0.05 0.03 0.02 -0.04 2.34 2.41 1kfyA1 GLY 178 H -0.05 0.72 0.02 -0.55 8.43 8.57 1kfyA1 GLY 178 HA2 -0.07 -0.07 0.30 -0.51 4.01 3.66 1kfyA1 GLY 178 HA3 -0.04 0.22 0.62 -0.51 4.01 4.30 1kfyA1 THR 179 H -0.01 0.00 -0.09 -0.55 8.28 7.63 1kfyA1 THR 179 HA 0.01 0.24 0.97 -0.75 4.39 4.86 1kfyA1 THR 179 HB 0.04 0.08 0.06 -0.04 4.32 4.47 1kfyA1 THR 179 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1kfyA1 LEU 180 H 0.03 0.17 0.18 -0.55 8.37 8.20 1kfyA1 LEU 180 HA 0.05 0.15 0.76 -0.75 4.35 4.55 1kfyA1 LEU 180 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 1kfyA1 LEU 180 HB3 0.04 0.03 0.03 -0.04 1.64 1.70 1kfyA1 LEU 180 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 1kfyA1 LEU 180 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 1kfyA1 LEU 180 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1kfyA1 VAL 181 H 0.08 0.59 0.40 -0.55 8.24 8.77 1kfyA1 VAL 181 HA 0.14 0.21 0.90 -0.75 4.13 4.63 1kfyA1 VAL 181 HB 0.16 -0.10 -0.10 -0.04 2.12 2.04 1kfyA1 VAL 181 HG13 0.28 0.00 -0.30 -0.04 0.97 0.91 1kfyA1 VAL 181 HG23 0.26 0.01 -0.33 -0.04 0.95 0.84 1kfyA1 GLN 182 H 0.15 0.52 0.14 -0.55 8.47 8.74 1kfyA1 GLN 182 HA 0.04 0.24 1.12 -0.75 4.36 5.01 1kfyA1 GLN 182 HB2 0.05 0.38 0.16 -0.04 2.15 2.70 1kfyA1 GLN 182 HB3 0.04 -0.08 -0.01 -0.04 2.02 1.92 1kfyA1 GLN 182 HG2 0.03 -0.02 -0.06 -0.04 2.40 2.30 1kfyA1 GLN 182 HG3 0.03 -0.01 -0.16 -0.04 2.39 2.21 1kfyA1 GLN 182 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.84 1kfyA1 GLN 182 HE22 0.02 0.06 -0.08 -0.04 7.69 7.64 1kfyA1 ILE 183 H -0.01 0.63 0.30 -0.55 8.25 8.62 1kfyA1 ILE 183 HA 0.09 0.14 1.05 -0.75 4.18 4.70 1kfyA1 ILE 183 HB -0.14 -0.07 0.06 -0.04 1.89 1.70 1kfyA1 ILE 183 HG12 -0.27 0.06 -0.18 -0.04 1.49 1.06 1kfyA1 ILE 183 HG13 -0.22 -0.08 -0.32 -0.04 1.21 0.55 1kfyA1 ILE 183 HG23 -0.11 0.01 -0.27 -0.04 0.93 0.52 1kfyA1 ILE 183 HD13 -1.04 -0.01 -0.19 -0.04 0.88 -0.40 1kfyA1 ARG 184 H 0.05 0.72 0.35 -0.55 8.46 9.04 1kfyA1 ARG 184 HA 0.01 0.19 0.97 -0.75 4.34 4.76 1kfyA1 ARG 184 HB2 0.03 0.03 0.18 -0.04 1.90 2.09 1kfyA1 ARG 184 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 1kfyA1 ARG 184 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 1kfyA1 ARG 184 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.55 1kfyA1 ARG 184 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1kfyA1 ARG 184 HD3 0.01 0.27 0.07 -0.04 3.22 3.52 1kfyA1 ALA 185 H 0.01 0.34 -0.16 -0.55 8.40 8.05 1kfyA1 ALA 185 HA 0.02 0.35 0.64 -0.75 4.34 4.60 1kfyA1 ALA 185 HB3 0.00 0.02 -0.28 -0.04 1.41 1.11 1kfyA1 ASN 186 H 0.05 0.40 0.23 -0.55 8.53 8.67 1kfyA1 ASN 186 HA 0.16 0.27 0.86 -0.75 4.76 5.30 1kfyA1 ASN 186 HB2 0.08 0.04 0.25 -0.04 2.88 3.21 1kfyA1 ASN 186 HB3 0.15 0.05 0.29 -0.04 2.79 3.24 1kfyA1 ASN 186 HD21 -0.00 -0.09 0.00 -0.04 7.03 6.89 1kfyA1 ASN 186 HD22 0.02 0.15 0.14 -0.04 7.74 8.00 1kfyA1 ALA 187 H 0.05 0.08 -0.31 -0.55 8.40 7.68 1kfyA1 ALA 187 HA 0.11 0.25 0.58 -0.75 4.34 4.53 1kfyA1 ALA 187 HB3 0.07 0.00 -0.02 -0.04 1.41 1.43 1kfyA1 VAL 188 H 0.09 0.45 0.18 -0.55 8.24 8.41 1kfyA1 VAL 188 HA 0.00 0.35 1.06 -0.75 4.13 4.79 1kfyA1 VAL 188 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 1kfyA1 VAL 188 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.69 1kfyA1 VAL 188 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 1kfyA1 VAL 189 H -0.01 0.52 0.31 -0.55 8.24 8.52 1kfyA1 VAL 189 HA 0.11 0.19 0.96 -0.75 4.13 4.63 1kfyA1 VAL 189 HB -0.03 -0.09 0.05 -0.04 2.12 2.00 1kfyA1 VAL 189 HG13 0.01 -0.02 -0.35 -0.04 0.97 0.57 1kfyA1 VAL 189 HG23 -0.11 0.04 -0.28 -0.04 0.95 0.55 1kfyA1 MET 190 H 0.03 0.92 0.27 -0.55 8.47 9.14 1kfyA1 MET 190 HA -0.04 0.08 0.88 -0.75 4.52 4.69 1kfyA1 MET 190 HB2 -0.03 0.10 0.33 -0.04 2.15 2.51 1kfyA1 MET 190 HB3 -0.05 -0.17 0.03 -0.04 2.03 1.79 1kfyA1 MET 190 HG2 -0.04 0.05 -0.08 -0.04 2.63 2.51 1kfyA1 MET 190 HG3 -0.06 0.05 -0.02 -0.04 2.56 2.49 1kfyA1 MET 190 HE3 -0.07 0.01 -0.14 -0.04 2.10 1.86 1kfyA1 ALA 191 H -0.04 0.60 0.23 -0.55 8.40 8.65 1kfyA1 ALA 191 HA -0.01 0.27 0.79 -0.75 4.34 4.64 1kfyA1 ALA 191 HB3 0.00 0.00 -0.01 -0.04 1.41 1.37 1kfyA1 THR 192 H -0.05 0.21 0.04 -0.55 8.28 7.92 1kfyA1 THR 192 HA -0.05 0.15 0.74 -0.75 4.39 4.48 1kfyA1 THR 192 HB -0.11 -0.05 0.23 -0.04 4.32 4.36 1kfyA1 THR 192 HG23 -0.11 0.02 0.01 -0.04 1.22 1.10 1kfyA1 GLY 193 H -0.03 -0.04 -0.20 -0.55 8.43 7.61 1kfyA1 GLY 193 HA2 -0.02 -0.18 0.33 -0.51 4.01 3.63 1kfyA1 GLY 193 HA3 -0.03 0.11 0.51 -0.51 4.01 4.09 1kfyA1 GLY 194 H -0.09 -0.03 0.09 -0.55 8.43 7.86 1kfyA1 GLY 194 HA2 -0.14 0.38 0.22 -0.51 4.01 3.96 1kfyA1 GLY 194 HA3 -0.19 -0.08 0.39 -0.51 4.01 3.63 1kfyA1 ALA 195 H -0.12 0.14 0.04 -0.55 8.40 7.91 1kfyA1 ALA 195 HA -0.06 0.17 0.43 -0.75 4.34 4.13 1kfyA1 ALA 195 HB3 -0.04 0.05 -0.13 -0.04 1.41 1.26 1kfyA1 GLY 196 H -0.11 -0.00 -0.03 -0.55 8.43 7.74 1kfyA1 GLY 196 HA2 -0.04 0.09 0.20 -0.51 4.01 3.75 1kfyA1 GLY 196 HA3 -0.10 0.02 0.21 -0.51 4.01 3.63 1kfyA1 ARG 197 H -0.04 0.26 -0.48 -0.55 8.46 7.65 1kfyA1 ARG 197 HA -0.01 0.14 0.18 -0.75 4.34 3.90 1kfyA1 ARG 197 HB2 -0.02 0.17 -0.16 -0.04 1.90 1.85 1kfyA1 ARG 197 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 1kfyA1 ARG 197 HG2 -0.05 -0.13 -0.24 -0.04 1.67 1.21 1kfyA1 ARG 197 HG3 -0.05 -0.11 -0.28 -0.04 1.67 1.18 1kfyA1 ARG 197 HD2 -0.03 -0.15 -0.16 -0.04 3.22 2.85 1kfyA1 ARG 197 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.11 1kfyA1 VAL 198 H 0.07 0.33 -0.70 -0.55 8.24 7.39 1kfyA1 VAL 198 HA -0.04 0.11 0.60 -0.75 4.13 4.06 1kfyA1 VAL 198 HB -0.12 -0.04 0.00 -0.04 2.12 1.93 1kfyA1 VAL 198 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1kfyA1 VAL 198 HG23 0.01 0.07 -0.14 -0.04 0.95 0.84 1kfyA1 TYR 199 H 0.19 0.48 -0.15 -0.55 8.29 8.26 1kfyA1 TYR 199 HA -0.06 0.13 0.77 -0.75 4.56 4.65 1kfyA1 TYR 199 HB2 -0.10 0.11 -0.01 -0.04 3.06 3.03 1kfyA1 TYR 199 HB3 -0.07 -0.01 -0.10 -0.04 2.98 2.76 1kfyA1 TYR 199 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.94 1kfyA1 TYR 199 HE2 0.07 0.12 -0.15 -0.04 6.85 6.85 1kfyA1 ARG 200 H -0.06 0.26 0.08 -0.55 8.46 8.18 1kfyA1 ARG 200 HA -0.23 0.05 0.32 -0.75 4.34 3.73 1kfyA1 ARG 200 HB2 -0.21 0.07 -0.16 -0.04 1.90 1.56 1kfyA1 ARG 200 HB3 -0.77 -0.00 0.01 -0.04 1.80 0.99 1kfyA1 ARG 200 HG2 -0.26 0.01 -0.01 -0.04 1.67 1.37 1kfyA1 ARG 200 HG3 -0.30 -0.02 -0.05 -0.04 1.67 1.27 1kfyA1 ARG 200 HD2 -1.42 0.02 -0.12 -0.04 3.22 1.65 1kfyA1 ARG 200 HD3 -0.47 0.03 -0.01 -0.04 3.22 2.73 1kfyA1 TYR 201 H 0.03 0.05 -0.09 -0.55 8.29 7.73 1kfyA1 TYR 201 HA -0.01 0.29 0.93 -0.75 4.56 5.01 1kfyA1 TYR 201 HB2 0.00 -0.07 0.10 -0.04 3.06 3.06 1kfyA1 TYR 201 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.92 1kfyA1 TYR 201 HD2 0.00 0.12 -0.02 -0.04 7.15 7.21 1kfyA1 TYR 201 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 1kfyA1 ASN 202 H 0.05 0.38 0.13 -0.55 8.53 8.55 1kfyA1 ASN 202 HA -0.05 0.12 0.68 -0.75 4.76 4.75 1kfyA1 ASN 202 HB2 -0.06 -0.16 0.10 -0.04 2.88 2.71 1kfyA1 ASN 202 HB3 -0.04 0.08 -0.29 -0.04 2.79 2.50 1kfyA1 ASN 202 HD21 -0.02 0.01 -0.19 -0.04 7.03 6.79 1kfyA1 ASN 202 HD22 0.01 0.18 -0.48 -0.04 7.74 7.42 1kfyA1 THR 203 H 0.01 0.34 0.28 -0.55 8.28 8.36 1kfyA1 THR 203 HA 0.02 0.31 0.66 -0.75 4.39 4.63 1kfyA1 THR 203 HB 0.13 -0.15 0.17 -0.04 4.32 4.43 1kfyA1 THR 203 HG23 -0.07 0.05 -0.13 -0.04 1.22 1.03 1kfyA1 ASN 204 H -0.03 0.09 -0.18 -0.55 8.53 7.86 1kfyA1 ASN 204 HA -0.20 0.06 0.54 -0.75 4.76 4.41 1kfyA1 ASN 204 HB2 -0.12 0.13 -0.13 -0.04 2.88 2.72 1kfyA1 ASN 204 HB3 -0.32 -0.10 0.06 -0.04 2.79 2.40 1kfyA1 ASN 204 HD21 -0.15 0.02 0.02 -0.04 7.03 6.87 1kfyA1 ASN 204 HD22 -0.15 -0.03 0.02 -0.04 7.74 7.53 1kfyA1 GLY 205 H -0.41 -0.04 0.18 -0.55 8.43 7.61 1kfyA1 GLY 205 HA2 0.06 0.24 0.51 -0.51 4.01 4.31 1kfyA1 GLY 205 HA3 0.10 -0.03 0.34 -0.51 4.01 3.91 1kfyA1 GLY 206 H 0.02 0.20 0.14 -0.55 8.43 8.24 1kfyA1 GLY 206 HA2 -0.03 0.19 0.26 -0.51 4.01 3.92 1kfyA1 GLY 206 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 1kfyA1 ILE 207 H 0.01 -0.03 -0.62 -0.55 8.25 7.06 1kfyA1 ILE 207 HA 0.02 0.26 0.72 -0.75 4.18 4.42 1kfyA1 ILE 207 HB 0.03 -0.04 0.09 -0.04 1.89 1.92 1kfyA1 ILE 207 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.36 1kfyA1 ILE 207 HG13 0.01 -0.06 -0.27 -0.04 1.21 0.85 1kfyA1 ILE 207 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 1kfyA1 ILE 207 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1kfyA1 VAL 208 H -0.06 0.61 -0.22 -0.55 8.24 8.02 1kfyA1 VAL 208 HA -0.06 0.09 0.65 -0.75 4.13 4.06 1kfyA1 VAL 208 HB -0.15 0.13 0.13 -0.04 2.12 2.18 1kfyA1 VAL 208 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 1kfyA1 VAL 208 HG23 -0.24 -0.02 0.05 -0.04 0.95 0.70 1kfyA1 THR 209 H -0.02 0.38 -0.13 -0.55 8.28 7.97 1kfyA1 THR 209 HA -0.00 0.20 0.59 -0.75 4.39 4.43 1kfyA1 THR 209 HB 0.07 0.10 -0.01 -0.04 4.32 4.43 1kfyA1 THR 209 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 1kfyA1 GLY 210 H -0.05 0.12 -0.01 -0.55 8.43 7.94 1kfyA1 GLY 210 HA2 -0.08 0.15 0.18 -0.51 4.01 3.75 1kfyA1 GLY 210 HA3 -0.05 0.15 0.31 -0.51 4.01 3.91 1kfyA1 ASP 211 H -0.09 0.06 -0.08 -0.55 8.40 7.75 1kfyA1 ASP 211 HA -0.49 0.17 0.34 -0.75 4.63 3.90 1kfyA1 ASP 211 HB2 -0.22 -0.14 0.14 -0.04 2.71 2.46 1kfyA1 ASP 211 HB3 -0.29 0.15 0.00 -0.04 2.70 2.52 1kfyA1 GLY 212 H -0.17 0.07 -0.07 -0.55 8.43 7.71 1kfyA1 GLY 212 HA2 -0.16 0.08 0.29 -0.51 4.01 3.71 1kfyA1 GLY 212 HA3 -0.13 -0.07 0.25 -0.51 4.01 3.56 1kfyA1 MET 213 H -0.13 0.08 -0.40 -0.55 8.47 7.48 1kfyA1 MET 213 HA -0.09 0.01 0.37 -0.75 4.52 4.05 1kfyA1 MET 213 HB2 -0.09 0.15 0.07 -0.04 2.15 2.25 1kfyA1 MET 213 HB3 -0.08 0.04 -0.09 -0.04 2.03 1.86 1kfyA1 MET 213 HG2 -0.09 -0.04 0.05 -0.04 2.63 2.51 1kfyA1 MET 213 HG3 -0.09 -0.10 0.03 -0.04 2.56 2.36 1kfyA1 MET 213 HE3 -0.10 0.03 -0.00 -0.04 2.10 1.98 1kfyA1 GLY 214 H -0.18 0.55 -0.07 -0.55 8.43 8.18 1kfyA1 GLY 214 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 1kfyA1 GLY 214 HA3 -0.09 0.05 0.35 -0.51 4.01 3.80 1kfyA1 MET 215 H -0.23 0.46 -0.26 -0.55 8.47 7.89 1kfyA1 MET 215 HA 0.05 0.10 0.46 -0.75 4.52 4.37 1kfyA1 MET 215 HB2 -0.08 0.08 0.03 -0.04 2.15 2.14 1kfyA1 MET 215 HB3 0.03 -0.11 -0.07 -0.04 2.03 1.84 1kfyA1 MET 215 HG2 0.01 0.12 -0.06 -0.04 2.63 2.66 1kfyA1 MET 215 HG3 -0.27 0.09 -0.13 -0.04 2.56 2.21 1kfyA1 MET 215 HE3 -0.17 0.03 -0.24 -0.04 2.10 1.68 1kfyA1 ALA 216 H -0.05 0.43 -0.08 -0.55 8.40 8.15 1kfyA1 ALA 216 HA 0.04 0.01 0.48 -0.75 4.34 4.12 1kfyA1 ALA 216 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1kfyA1 LEU 217 H -0.03 0.44 -0.29 -0.55 8.37 7.94 1kfyA1 LEU 217 HA -0.04 0.25 0.45 -0.75 4.35 4.25 1kfyA1 LEU 217 HB2 -0.02 0.18 0.12 -0.04 1.64 1.88 1kfyA1 LEU 217 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.48 1kfyA1 LEU 217 HG -0.06 -0.01 -0.09 -0.04 1.64 1.44 1kfyA1 LEU 217 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1kfyA1 LEU 217 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 1kfyA1 SER 218 H -0.01 0.29 -0.28 -0.55 8.46 7.92 1kfyA1 SER 218 HA -0.08 0.07 0.40 -0.75 4.49 4.13 1kfyA1 SER 218 HB2 -0.08 0.12 0.14 -0.04 3.95 4.09 1kfyA1 SER 218 HB3 -0.26 -0.06 0.06 -0.04 3.93 3.63 1kfyA1 HIS 219 H 0.03 0.29 -0.63 -0.55 8.41 7.56 1kfyA1 HIS 219 HA -0.00 0.19 0.90 -0.75 4.63 4.96 1kfyA1 HIS 219 HB2 -0.03 0.03 0.11 -0.04 3.26 3.34 1kfyA1 HIS 219 HB3 -0.02 -0.08 0.15 -0.04 3.20 3.21 1kfyA1 HIS 219 HD2 -0.02 0.38 0.02 -0.04 6.97 7.31 1kfyA1 HIS 219 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1kfyA1 GLY 220 H 0.01 0.39 -0.26 -0.55 8.43 8.03 1kfyA1 GLY 220 HA2 0.10 0.00 0.29 -0.51 4.01 3.90 1kfyA1 GLY 220 HA3 0.07 -0.01 0.26 -0.51 4.01 3.83 1kfyA1 VAL 221 H 0.03 0.26 -0.58 -0.55 8.24 7.40 1kfyA1 VAL 221 HA -0.06 0.05 0.64 -0.75 4.13 4.01 1kfyA1 VAL 221 HB -0.04 0.15 0.02 -0.04 2.12 2.20 1kfyA1 VAL 221 HG13 -0.12 -0.03 -0.09 -0.04 0.97 0.69 1kfyA1 VAL 221 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 1kfyA1 PRO 222 HA -0.45 0.32 0.82 -0.51 4.44 4.62 1kfyA1 PRO 222 HB2 -0.79 -0.07 -0.22 -0.04 2.28 1.15 1kfyA1 PRO 222 HB3 -2.59 0.05 -0.21 -0.04 2.02 -0.77 1kfyA1 PRO 222 HG2 -0.33 -0.07 0.05 -0.04 2.03 1.64 1kfyA1 PRO 222 HG3 -0.45 0.04 -0.02 -0.04 2.03 1.55 1kfyA1 PRO 222 HD2 -0.19 -0.00 0.25 -0.04 3.68 3.70 1kfyA1 PRO 222 HD3 -0.23 0.30 0.20 -0.04 3.65 3.88 1kfyA1 LEU 223 H -0.23 0.72 0.26 -0.55 8.37 8.58 1kfyA1 LEU 223 HA -0.13 0.07 0.55 -0.75 4.35 4.08 1kfyA1 LEU 223 HB2 -0.09 0.01 0.08 -0.04 1.64 1.60 1kfyA1 LEU 223 HB3 -0.08 -0.03 -0.18 -0.04 1.64 1.32 1kfyA1 LEU 223 HG -0.10 0.09 -0.12 -0.04 1.64 1.47 1kfyA1 LEU 223 HD13 -0.06 0.00 -0.15 -0.04 0.93 0.69 1kfyA1 LEU 223 HD23 -0.10 -0.00 -0.21 -0.04 0.89 0.54 1kfyA1 ARG 224 H -0.11 0.60 0.17 -0.55 8.46 8.58 1kfyA1 ARG 224 HA -0.05 0.35 0.90 -0.75 4.34 4.79 1kfyA1 ARG 224 HB2 -0.13 -0.02 0.02 -0.04 1.90 1.74 1kfyA1 ARG 224 HB3 -0.12 0.08 0.13 -0.04 1.80 1.85 1kfyA1 ARG 224 HG2 -0.06 -0.04 -0.22 -0.04 1.67 1.30 1kfyA1 ARG 224 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 1kfyA1 ARG 224 HD2 -0.87 -0.03 -0.04 -0.04 3.22 2.23 1kfyA1 ARG 224 HD3 -0.27 -0.00 -0.06 -0.04 3.22 2.85 1kfyA1 ASP 225 H 0.10 0.65 0.37 -0.55 8.40 8.97 1kfyA1 ASP 225 HA 0.24 0.00 0.42 -0.75 4.63 4.53 1kfyA1 ASP 225 HB2 0.15 0.10 -0.18 -0.04 2.71 2.74 1kfyA1 ASP 225 HB3 0.49 0.02 0.17 -0.04 2.70 3.35 1kfyA1 MET 226 H 0.02 0.21 -0.39 -0.55 8.47 7.76 1kfyA1 MET 226 HA 0.03 0.01 0.27 -0.75 4.52 4.08 1kfyA1 MET 226 HB2 -0.02 0.09 -0.30 -0.04 2.15 1.88 1kfyA1 MET 226 HB3 -0.01 0.01 -0.11 -0.04 2.03 1.88 1kfyA1 MET 226 HG2 -0.03 0.04 -0.46 -0.04 2.63 2.13 1kfyA1 MET 226 HG3 -0.04 0.03 -0.21 -0.04 2.56 2.30 1kfyA1 MET 226 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.91 1kfyA1 GLU 227 H -0.13 0.02 -0.56 -0.55 8.60 7.39 1kfyA1 GLU 227 HA -0.13 0.19 0.51 -0.75 4.29 4.11 1kfyA1 GLU 227 HB2 -0.50 0.06 0.05 -0.04 2.09 1.65 1kfyA1 GLU 227 HB3 -0.30 -0.07 -0.21 -0.04 1.99 1.37 1kfyA1 GLU 227 HG2 -1.73 0.01 -0.20 -0.04 2.34 0.38 1kfyA1 GLU 227 HG3 -1.07 0.10 -0.11 -0.04 2.34 1.23 1kfyA1 PHE 228 H 0.08 0.31 -0.32 -0.55 8.34 7.86 1kfyA1 PHE 228 HA 0.06 0.22 0.65 -0.75 4.62 4.80 1kfyA1 PHE 228 HB2 0.03 0.00 0.21 -0.04 3.15 3.35 1kfyA1 PHE 228 HB3 0.05 -0.01 0.04 -0.04 3.06 3.10 1kfyA1 PHE 228 HD2 0.05 0.11 0.11 -0.04 7.28 7.52 1kfyA1 PHE 228 HE2 0.07 0.04 0.03 -0.04 7.38 7.47 1kfyA1 PHE 228 HZ 0.04 0.07 -0.01 -0.04 7.32 7.37 1kfyA1 VAL 229 H 0.10 0.49 0.07 -0.55 8.24 8.36 1kfyA1 VAL 229 HA 0.03 0.02 0.92 -0.75 4.13 4.35 1kfyA1 VAL 229 HB 0.09 0.18 0.12 -0.04 2.12 2.47 1kfyA1 VAL 229 HG13 -0.38 -0.04 -0.23 -0.04 0.97 0.28 1kfyA1 VAL 229 HG23 0.10 0.00 -0.15 -0.04 0.95 0.86 1kfyA1 GLN 230 H 0.08 0.45 0.32 -0.55 8.47 8.77 1kfyA1 GLN 230 HA 0.15 0.15 0.61 -0.75 4.36 4.51 1kfyA1 GLN 230 HB2 0.15 -0.01 0.11 -0.04 2.15 2.36 1kfyA1 GLN 230 HB3 0.20 -0.07 0.26 -0.04 2.02 2.37 1kfyA1 GLN 230 HG2 0.23 -0.09 -0.39 -0.04 2.40 2.10 1kfyA1 GLN 230 HG3 0.12 0.14 -0.03 -0.04 2.39 2.58 1kfyA1 GLN 230 HE21 0.07 -0.10 -0.11 -0.04 6.97 6.78 1kfyA1 GLN 230 HE22 0.33 -0.00 -0.14 -0.04 7.69 7.84 1kfyA1 TYR 231 H 0.22 0.24 0.24 -0.55 8.29 8.44 1kfyA1 TYR 231 HA 0.01 0.13 0.96 -0.75 4.56 4.91 1kfyA1 TYR 231 HB2 -0.07 0.01 0.05 -0.04 3.06 3.01 1kfyA1 TYR 231 HB3 -0.06 -0.01 -0.21 -0.04 2.98 2.66 1kfyA1 TYR 231 HD2 -0.09 0.05 -0.34 -0.04 7.15 6.73 1kfyA1 TYR 231 HE2 -0.10 0.15 -0.08 -0.04 6.85 6.78 1kfyA1 HIS 232 H 0.12 0.81 0.28 -0.55 8.41 9.08 1kfyA1 HIS 232 HA -0.03 0.12 0.74 -0.75 4.63 4.71 1kfyA1 HIS 232 HB2 -0.37 -0.06 -0.01 -0.04 3.26 2.78 1kfyA1 HIS 232 HB3 -0.15 0.08 -0.02 -0.04 3.20 3.07 1kfyA1 HIS 232 HD2 -0.33 -0.06 -0.04 -0.04 6.97 6.49 1kfyA1 HIS 232 HE1 -0.02 0.19 -0.13 -0.04 7.75 7.74 1kfyA1 PRO 233 HA -0.03 0.07 0.33 -0.51 4.44 4.29 1kfyA1 PRO 233 HB2 -0.01 0.08 -0.14 -0.04 2.28 2.17 1kfyA1 PRO 233 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.89 1kfyA1 PRO 233 HG2 -0.23 0.01 0.03 -0.04 2.03 1.79 1kfyA1 PRO 233 HG3 -0.15 0.07 0.04 -0.04 2.03 1.94 1kfyA1 PRO 233 HD2 -0.75 -0.01 0.21 -0.04 3.68 3.08 1kfyA1 PRO 233 HD3 -0.18 0.19 0.15 -0.04 3.65 3.76 1kfyA1 THR 234 H 0.36 0.01 -0.38 -0.55 8.28 7.72 1kfyA1 THR 234 HA 0.05 0.25 0.97 -0.75 4.39 4.91 1kfyA1 THR 234 HB 0.08 0.03 -0.07 -0.04 4.32 4.31 1kfyA1 THR 234 HG23 0.07 -0.01 -0.27 -0.04 1.22 0.96 1kfyA1 GLY 235 H -0.02 0.46 0.06 -0.55 8.43 8.39 1kfyA1 GLY 235 HA2 -0.06 0.12 0.74 -0.51 4.01 4.30 1kfyA1 GLY 235 HA3 -0.05 0.07 0.02 -0.51 4.01 3.53 1kfyA1 LEU 236 H -0.05 0.44 0.03 -0.55 8.37 8.25 1kfyA1 LEU 236 HA -0.01 0.30 0.51 -0.75 4.35 4.39 1kfyA1 LEU 236 HB2 -0.03 -0.23 0.04 -0.04 1.64 1.38 1kfyA1 LEU 236 HB3 0.01 0.13 0.05 -0.04 1.64 1.78 1kfyA1 LEU 236 HG -0.04 0.14 -0.02 -0.04 1.64 1.68 1kfyA1 LEU 236 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 1kfyA1 LEU 236 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 1kfyA1 PRO 237 HA -0.14 0.09 0.35 -0.51 4.44 4.23 1kfyA1 PRO 237 HB2 -0.04 0.03 -0.16 -0.04 2.28 2.07 1kfyA1 PRO 237 HB3 -0.06 0.11 -0.17 -0.04 2.02 1.87 1kfyA1 PRO 237 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 1kfyA1 PRO 237 HG3 0.00 0.03 -0.07 -0.04 2.03 1.95 1kfyA1 PRO 237 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1kfyA1 PRO 237 HD3 -0.02 0.16 -0.10 -0.04 3.65 3.65 1kfyA1 GLY 238 H -0.21 0.21 0.11 -0.55 8.43 7.99 1kfyA1 GLY 238 HA2 0.09 0.03 0.39 -0.51 4.01 4.01 1kfyA1 GLY 238 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 1kfyA1 SER 239 H -0.00 0.50 0.10 -0.55 8.46 8.51 1kfyA1 SER 239 HA -0.00 0.07 0.48 -0.75 4.49 4.29 1kfyA1 SER 239 HB2 -0.17 -0.03 0.08 -0.04 3.95 3.79 1kfyA1 SER 239 HB3 -0.07 0.07 0.13 -0.04 3.93 4.02 1kfyA1 GLY 240 H -0.03 0.49 -0.37 -0.55 8.43 7.98 1kfyA1 GLY 240 HA2 -0.03 0.09 0.09 -0.51 4.01 3.65 1kfyA1 GLY 240 HA3 0.03 0.11 0.36 -0.51 4.01 3.99 1kfyA1 ILE 241 H -0.08 -0.03 -0.53 -0.55 8.25 7.06 1kfyA1 ILE 241 HA -0.07 0.08 0.40 -0.75 4.18 3.84 1kfyA1 ILE 241 HB -0.13 -0.04 0.00 -0.04 1.89 1.68 1kfyA1 ILE 241 HG12 -0.17 0.03 -0.02 -0.04 1.49 1.29 1kfyA1 ILE 241 HG13 -0.19 0.02 -0.10 -0.04 1.21 0.91 1kfyA1 ILE 241 HG23 -0.14 -0.01 -0.22 -0.04 0.93 0.53 1kfyA1 ILE 241 HD13 -0.64 -0.00 -0.02 -0.04 0.88 0.18 1kfyA1 LEU 242 H -0.08 0.11 0.19 -0.55 8.37 8.04 1kfyA1 LEU 242 HA -0.18 0.19 0.50 -0.75 4.35 4.11 1kfyA1 LEU 242 HB2 -0.20 0.05 0.10 -0.04 1.64 1.54 1kfyA1 LEU 242 HB3 -0.10 -0.02 0.18 -0.04 1.64 1.66 1kfyA1 LEU 242 HG -0.26 -0.08 -0.55 -0.04 1.64 0.71 1kfyA1 LEU 242 HD13 -1.27 0.04 -0.13 -0.04 0.93 -0.48 1kfyA1 LEU 242 HD23 -0.23 -0.04 -0.01 -0.04 0.89 0.57 1kfyA1 MET 243 H -0.14 0.66 0.27 -0.55 8.47 8.71 1kfyA1 MET 243 HA -0.06 0.05 0.75 -0.75 4.52 4.50 1kfyA1 MET 243 HB2 0.01 0.15 0.09 -0.04 2.15 2.35 1kfyA1 MET 243 HB3 0.01 -0.03 0.03 -0.04 2.03 2.00 1kfyA1 MET 243 HG2 -0.04 0.05 -0.15 -0.04 2.63 2.44 1kfyA1 MET 243 HG3 0.00 0.04 -0.16 -0.04 2.56 2.40 1kfyA1 MET 243 HE3 -0.07 0.01 -0.23 -0.04 2.10 1.78 1kfyA1 THR 244 H -0.02 0.19 -0.00 -0.55 8.28 7.90 1kfyA1 THR 244 HA 0.04 -0.02 0.25 -0.75 4.39 3.91 1kfyA1 THR 244 HB 0.11 0.08 0.11 -0.04 4.32 4.58 1kfyA1 THR 244 HG23 0.09 -0.00 -0.04 -0.04 1.22 1.23 1kfyA1 GLU 245 H 0.28 0.06 0.18 -0.55 8.60 8.57 1kfyA1 GLU 245 HA 0.08 0.20 0.42 -0.75 4.29 4.23 1kfyA1 GLU 245 HB2 0.12 -0.01 0.18 -0.04 2.09 2.34 1kfyA1 GLU 245 HB3 0.06 -0.06 0.14 -0.04 1.99 2.09 1kfyA1 GLU 245 HG2 -0.21 0.02 -0.04 -0.04 2.34 2.07 1kfyA1 GLU 245 HG3 -0.07 0.14 0.11 -0.04 2.34 2.48 1kfyA1 GLY 246 H 0.15 -0.05 -0.46 -0.55 8.43 7.53 1kfyA1 GLY 246 HA2 -0.09 0.05 0.26 -0.51 4.01 3.72 1kfyA1 GLY 246 HA3 0.07 0.11 0.20 -0.51 4.01 3.88 1kfyA1 CYS 247 H 0.04 0.47 -0.37 -0.55 8.50 8.09 1kfyA1 CYS 247 HA 0.01 0.06 0.26 -0.75 4.58 4.16 1kfyA1 CYS 247 HB2 0.03 0.06 -0.09 -0.04 2.97 2.94 1kfyA1 CYS 247 HB3 0.02 0.00 -0.06 -0.04 2.97 2.89 1kfyA1 ARG 248 H -0.01 0.53 -0.32 -0.55 8.46 8.11 1kfyA1 ARG 248 HA 0.01 0.09 0.73 -0.75 4.34 4.42 1kfyA1 ARG 248 HB2 -0.03 0.08 0.10 -0.04 1.90 2.01 1kfyA1 ARG 248 HB3 -0.02 0.03 -0.14 -0.04 1.80 1.63 1kfyA1 ARG 248 HG2 0.02 0.07 -0.23 -0.04 1.67 1.49 1kfyA1 ARG 248 HG3 0.02 -0.09 -0.20 -0.04 1.67 1.36 1kfyA1 ARG 248 HD2 -0.01 0.37 0.04 -0.04 3.22 3.58 1kfyA1 ARG 248 HD3 0.02 -0.08 -0.10 -0.04 3.22 3.02 1kfyA1 GLY 249 H -0.08 0.26 0.00 -0.55 8.43 8.07 1kfyA1 GLY 249 HA2 -0.07 0.07 0.43 -0.51 4.01 3.92 1kfyA1 GLY 249 HA3 -0.14 -0.05 0.28 -0.51 4.01 3.60 1kfyA1 GLU 250 H -0.03 0.19 -0.76 -0.55 8.60 7.45 1kfyA1 GLU 250 HA -0.01 0.16 0.80 -0.75 4.29 4.49 1kfyA1 GLU 250 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.04 1kfyA1 GLU 250 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 1kfyA1 GLU 250 HG2 -0.02 0.06 -0.17 -0.04 2.34 2.17 1kfyA1 GLU 250 HG3 0.01 -0.08 -0.16 -0.04 2.34 2.07 1kfyA1 GLY 251 H 0.00 0.47 -0.39 -0.55 8.43 7.97 1kfyA1 GLY 251 HA2 0.07 0.01 0.27 -0.51 4.01 3.84 1kfyA1 GLY 251 HA3 0.08 0.19 0.64 -0.51 4.01 4.41 1kfyA1 GLY 252 H 0.02 0.09 0.20 -0.55 8.43 8.19 1kfyA1 GLY 252 HA2 0.04 0.18 0.51 -0.51 4.01 4.23 1kfyA1 GLY 252 HA3 0.03 -0.02 0.17 -0.51 4.01 3.67 1kfyA1 ILE 253 H 0.15 0.51 0.33 -0.55 8.25 8.69 1kfyA1 ILE 253 HA 0.02 0.17 0.97 -0.75 4.18 4.58 1kfyA1 ILE 253 HB -0.02 -0.07 0.01 -0.04 1.89 1.76 1kfyA1 ILE 253 HG12 0.22 0.18 0.09 -0.04 1.49 1.93 1kfyA1 ILE 253 HG13 0.10 -0.19 0.03 -0.04 1.21 1.11 1kfyA1 ILE 253 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.80 1kfyA1 ILE 253 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 1kfyA1 LEU 254 H -0.07 0.15 0.16 -0.55 8.37 8.06 1kfyA1 LEU 254 HA 0.08 0.47 1.03 -0.75 4.35 5.18 1kfyA1 LEU 254 HB2 -0.18 -0.10 0.09 -0.04 1.64 1.41 1kfyA1 LEU 254 HB3 0.05 0.02 -0.09 -0.04 1.64 1.57 1kfyA1 LEU 254 HG 0.03 -0.03 -0.27 -0.04 1.64 1.33 1kfyA1 LEU 254 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.85 1kfyA1 LEU 254 HD23 0.12 0.03 -0.22 -0.04 0.89 0.78 1kfyA1 VAL 255 H 0.17 0.63 0.29 -0.55 8.24 8.78 1kfyA1 VAL 255 HA 0.05 0.19 0.83 -0.75 4.13 4.45 1kfyA1 VAL 255 HB 0.14 -0.15 -0.28 -0.04 2.12 1.79 1kfyA1 VAL 255 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.54 1kfyA1 VAL 255 HG23 0.18 0.04 -0.08 -0.04 0.95 1.05 1kfyA1 ASN 256 H 0.32 0.31 0.22 -0.55 8.53 8.83 1kfyA1 ASN 256 HA 0.18 0.20 0.78 -0.75 4.76 5.16 1kfyA1 ASN 256 HB2 0.09 0.31 0.33 -0.04 2.88 3.57 1kfyA1 ASN 256 HB3 0.26 0.00 0.15 -0.04 2.79 3.16 1kfyA1 ASN 256 HD21 0.31 -0.00 0.04 -0.04 7.03 7.34 1kfyA1 ASN 256 HD22 0.26 0.08 0.07 -0.04 7.74 8.11 1kfyA1 LYS 257 H 0.07 0.80 0.30 -0.55 8.42 9.04 1kfyA1 LYS 257 HA 0.15 0.07 0.28 -0.75 4.32 4.07 1kfyA1 LYS 257 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 1kfyA1 LYS 257 HB3 0.04 0.06 -0.14 -0.04 1.79 1.71 1kfyA1 LYS 257 HG2 0.02 0.05 0.12 -0.04 1.46 1.61 1kfyA1 LYS 257 HG3 0.04 -0.05 -0.23 -0.04 1.46 1.18 1kfyA1 LYS 257 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1kfyA1 LYS 257 HD3 -0.01 0.14 -0.09 -0.04 1.68 1.67 1kfyA1 LYS 257 HE2 -0.03 0.12 0.18 -0.04 2.99 3.22 1kfyA1 LYS 257 HE3 -0.01 -0.13 -0.01 -0.04 2.99 2.81 1kfyA1 ASN 258 H 0.13 -0.06 -0.52 -0.55 8.53 7.53 1kfyA1 ASN 258 HA 0.07 0.25 0.76 -0.75 4.76 5.08 1kfyA1 ASN 258 HB2 0.12 -0.14 0.02 -0.04 2.88 2.84 1kfyA1 ASN 258 HB3 0.05 0.04 0.12 -0.04 2.79 2.95 1kfyA1 ASN 258 HD21 0.00 0.10 -0.02 -0.04 7.03 7.07 1kfyA1 ASN 258 HD22 0.04 -0.07 0.01 -0.04 7.74 7.68 1kfyA1 GLY 259 H 0.16 0.68 -0.16 -0.55 8.43 8.57 1kfyA1 GLY 259 HA2 0.13 0.05 0.24 -0.51 4.01 3.92 1kfyA1 GLY 259 HA3 0.10 0.13 0.44 -0.51 4.01 4.17 1kfyA1 TYR 260 H 0.25 -0.08 -0.32 -0.55 8.29 7.60 1kfyA1 TYR 260 HA 0.04 0.21 0.64 -0.75 4.56 4.70 1kfyA1 TYR 260 HB2 0.06 0.13 -0.05 -0.04 3.06 3.15 1kfyA1 TYR 260 HB3 0.11 -0.09 0.07 -0.04 2.98 3.02 1kfyA1 TYR 260 HD2 0.08 0.01 -0.06 -0.04 7.15 7.14 1kfyA1 TYR 260 HE2 0.03 0.03 -0.06 -0.04 6.85 6.80 1kfyA1 ARG 261 H -0.28 0.23 0.12 -0.55 8.46 7.98 1kfyA1 ARG 261 HA -0.30 0.38 0.77 -0.75 4.34 4.44 1kfyA1 ARG 261 HB2 -0.27 -0.04 0.26 -0.04 1.90 1.80 1kfyA1 ARG 261 HB3 -0.25 -0.04 0.20 -0.04 1.80 1.67 1kfyA1 ARG 261 HG2 -0.11 0.04 -0.05 -0.04 1.67 1.51 1kfyA1 ARG 261 HG3 -0.10 0.04 0.02 -0.04 1.67 1.59 1kfyA1 ARG 261 HD2 -0.08 0.05 0.01 -0.04 3.22 3.16 1kfyA1 ARG 261 HD3 -0.10 -0.03 0.06 -0.04 3.22 3.11 1kfyA1 TYR 262 H -0.10 0.56 0.08 -0.55 8.29 8.28 1kfyA1 TYR 262 HA -0.24 0.01 0.22 -0.75 4.56 3.80 1kfyA1 TYR 262 HB2 0.32 0.03 0.01 -0.04 3.06 3.39 1kfyA1 TYR 262 HB3 0.21 0.02 0.08 -0.04 2.98 3.25 1kfyA1 TYR 262 HD2 0.20 -0.02 -0.23 -0.04 7.15 7.06 1kfyA1 TYR 262 HE2 0.09 0.03 -0.29 -0.04 6.85 6.64 1kfyA1 LEU 263 H -0.45 0.18 -0.44 -0.55 8.37 7.11 1kfyA1 LEU 263 HA 0.41 0.08 0.29 -0.75 4.35 4.38 1kfyA1 LEU 263 HB2 -0.11 -0.00 -0.08 -0.04 1.64 1.41 1kfyA1 LEU 263 HB3 0.05 0.05 -0.05 -0.04 1.64 1.65 1kfyA1 LEU 263 HG -0.39 -0.04 -0.08 -0.04 1.64 1.10 1kfyA1 LEU 263 HD13 -0.05 0.05 -0.26 -0.04 0.93 0.62 1kfyA1 LEU 263 HD23 0.21 0.02 -0.08 -0.04 0.89 1.00 1kfyA1 GLN 264 H -0.10 0.33 -0.48 -0.55 8.47 7.68 1kfyA1 GLN 264 HA 0.04 0.12 0.31 -0.75 4.36 4.08 1kfyA1 GLN 264 HB2 0.02 -0.07 0.04 -0.04 2.15 2.11 1kfyA1 GLN 264 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.94 1kfyA1 GLN 264 HG2 -0.24 0.11 -0.05 -0.04 2.40 2.18 1kfyA1 GLN 264 HG3 0.10 0.03 -0.25 -0.04 2.39 2.22 1kfyA1 GLN 264 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1kfyA1 GLN 264 HE22 -0.34 0.15 0.01 -0.04 7.69 7.47 1kfyA1 ASP 265 H 0.01 0.55 -0.16 -0.55 8.40 8.25 1kfyA1 ASP 265 HA -0.05 0.16 0.70 -0.75 4.63 4.69 1kfyA1 ASP 265 HB2 -0.19 0.11 0.09 -0.04 2.71 2.68 1kfyA1 ASP 265 HB3 -0.24 0.02 0.13 -0.04 2.70 2.56 1kfyA1 TYR 266 H 0.12 0.19 -0.58 -0.55 8.29 7.46 1kfyA1 TYR 266 HA 0.06 0.25 0.88 -0.75 4.56 4.99 1kfyA1 TYR 266 HB2 0.13 0.02 0.06 -0.04 3.06 3.23 1kfyA1 TYR 266 HB3 0.13 0.02 0.14 -0.04 2.98 3.22 1kfyA1 TYR 266 HD2 0.13 0.00 -0.09 -0.04 7.15 7.15 1kfyA1 TYR 266 HE2 0.13 -0.03 -0.12 -0.04 6.85 6.78 1kfyA1 GLY 267 H 0.06 0.21 -0.35 -0.55 8.43 7.80 1kfyA1 GLY 267 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 1kfyA1 GLY 267 HA3 0.08 0.11 0.36 -0.51 4.01 4.05 1kfyA1 MET 268 H 0.11 0.11 -0.51 -0.55 8.47 7.64 1kfyA1 MET 268 HA 0.00 0.28 0.91 -0.75 4.52 4.96 1kfyA1 MET 268 HB2 0.09 0.22 0.07 -0.04 2.15 2.49 1kfyA1 MET 268 HB3 0.04 -0.12 0.17 -0.04 2.03 2.08 1kfyA1 MET 268 HG2 -0.00 0.06 -0.01 -0.04 2.63 2.64 1kfyA1 MET 268 HG3 0.08 0.10 -0.19 -0.04 2.56 2.52 1kfyA1 MET 268 HE3 0.16 0.05 -0.13 -0.04 2.10 2.15 1kfyA1 GLY 269 H 0.09 0.02 -0.32 -0.55 8.43 7.67 1kfyA1 GLY 269 HA2 0.09 0.10 0.44 -0.51 4.01 4.13 1kfyA1 GLY 269 HA3 0.07 -0.00 0.29 -0.51 4.01 3.86 1kfyA1 PRO 270 HA 0.04 -0.01 0.35 -0.51 4.44 4.31 1kfyA1 PRO 270 HB2 -0.02 0.15 -0.02 -0.04 2.28 2.35 1kfyA1 PRO 270 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 1kfyA1 PRO 270 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1kfyA1 PRO 270 HG3 0.03 0.00 -0.00 -0.04 2.03 2.02 1kfyA1 PRO 270 HD2 -0.07 0.07 0.17 -0.04 3.68 3.82 1kfyA1 PRO 270 HD3 0.09 0.19 0.42 -0.04 3.65 4.32 1kfyA1 GLU 271 H 0.01 0.06 0.12 -0.55 8.60 8.25 1kfyA1 GLU 271 HA -0.01 0.03 0.47 -0.75 4.29 4.02 1kfyA1 GLU 271 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.10 1kfyA1 GLU 271 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.00 1kfyA1 GLU 271 HG2 -0.04 0.13 -0.26 -0.04 2.34 2.14 1kfyA1 GLU 271 HG3 -0.06 -0.03 0.09 -0.04 2.34 2.30 1kfyA1 THR 272 H -0.02 0.08 0.17 -0.55 8.28 7.95 1kfyA1 THR 272 HA -0.05 0.18 0.77 -0.75 4.39 4.54 1kfyA1 THR 272 HB -0.04 0.27 0.05 -0.04 4.32 4.55 1kfyA1 THR 272 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.06 1kfyA1 PRO 273 HA -0.04 0.01 0.43 -0.51 4.44 4.33 1kfyA1 PRO 273 HB2 -0.03 -0.10 0.08 -0.04 2.28 2.19 1kfyA1 PRO 273 HB3 -0.03 0.00 0.09 -0.04 2.02 2.05 1kfyA1 PRO 273 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1kfyA1 PRO 273 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1kfyA1 PRO 273 HD2 -0.04 0.19 0.19 -0.04 3.68 3.98 1kfyA1 PRO 273 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 1kfyA1 LEU 274 H -0.07 0.08 0.13 -0.55 8.37 7.97 1kfyA1 LEU 274 HA -0.14 0.10 0.28 -0.75 4.35 3.83 1kfyA1 LEU 274 HB2 -0.10 -0.11 0.13 -0.04 1.64 1.52 1kfyA1 LEU 274 HB3 -0.14 0.08 -0.06 -0.04 1.64 1.48 1kfyA1 LEU 274 HG -0.18 -0.05 0.06 -0.04 1.64 1.43 1kfyA1 LEU 274 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.60 1kfyA1 LEU 274 HD23 -0.60 0.03 0.02 -0.04 0.89 0.30 1kfyA1 GLY 275 H -0.02 -0.14 -0.55 -0.55 8.43 7.17 1kfyA1 GLY 275 HA2 0.03 0.09 0.31 -0.51 4.01 3.94 1kfyA1 GLY 275 HA3 0.00 -0.11 0.25 -0.51 4.01 3.65 1kfyA1 GLU 276 H -0.01 -0.04 -0.06 -0.55 8.60 7.95 1kfyA1 GLU 276 HA 0.00 0.31 0.93 -0.75 4.29 4.78 1kfyA1 GLU 276 HB2 -0.02 -0.05 0.16 -0.04 2.09 2.14 1kfyA1 GLU 276 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1kfyA1 GLU 276 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1kfyA1 GLU 276 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.16 1kfyA1 PRO 277 HA 0.00 -0.00 0.39 -0.51 4.44 4.32 1kfyA1 PRO 277 HB2 0.01 -0.04 -0.10 -0.04 2.28 2.12 1kfyA1 PRO 277 HB3 0.02 0.08 -0.01 -0.04 2.02 2.08 1kfyA1 PRO 277 HG2 -0.00 -0.07 0.06 -0.04 2.03 1.97 1kfyA1 PRO 277 HG3 0.01 0.04 -0.05 -0.04 2.03 1.99 1kfyA1 PRO 277 HD2 0.01 0.00 0.31 -0.04 3.68 3.95 1kfyA1 PRO 277 HD3 0.03 0.43 0.10 -0.04 3.65 4.16 1kfyA1 LYS 278 H 0.03 0.14 0.08 -0.55 8.42 8.12 1kfyA1 LYS 278 HA 0.02 0.16 0.93 -0.75 4.32 4.67 1kfyA1 LYS 278 HB2 -0.04 0.05 -0.12 -0.04 1.87 1.72 1kfyA1 LYS 278 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 1kfyA1 LYS 278 HG2 0.10 0.11 -0.04 -0.04 1.46 1.58 1kfyA1 LYS 278 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1kfyA1 LYS 278 HD2 -0.20 -0.02 -0.05 -0.04 1.69 1.39 1kfyA1 LYS 278 HD3 -0.39 0.03 -0.08 -0.04 1.68 1.21 1kfyA1 LYS 278 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1kfyA1 LYS 278 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1kfyA1 ASN 279 H 0.05 0.11 0.12 -0.55 8.53 8.25 1kfyA1 ASN 279 HA 0.03 0.07 0.40 -0.75 4.76 4.51 1kfyA1 ASN 279 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 1kfyA1 ASN 279 HB3 0.04 0.00 0.05 -0.04 2.79 2.84 1kfyA1 ASN 279 HD21 0.00 0.19 -0.14 -0.04 7.03 7.05 1kfyA1 ASN 279 HD22 0.02 -0.05 -0.21 -0.04 7.74 7.47 1kfyA1 LYS 280 H -0.01 0.33 0.18 -0.55 8.42 8.38 1kfyA1 LYS 280 HA -0.09 -0.06 0.37 -0.75 4.32 3.79 1kfyA1 LYS 280 HB2 0.01 0.44 0.15 -0.04 1.87 2.42 1kfyA1 LYS 280 HB3 -0.41 -0.02 0.10 -0.04 1.79 1.41 1kfyA1 LYS 280 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.34 1kfyA1 LYS 280 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.21 1kfyA1 LYS 280 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1kfyA1 LYS 280 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.57 1kfyA1 LYS 280 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1kfyA1 LYS 280 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1kfyA1 TYR 281 H 0.16 0.38 -0.66 -0.55 8.29 7.62 1kfyA1 TYR 281 HA 0.01 0.26 0.98 -0.75 4.56 5.06 1kfyA1 TYR 281 HB2 -0.01 -0.02 -0.07 -0.04 3.06 2.93 1kfyA1 TYR 281 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.96 1kfyA1 TYR 281 HD2 0.00 0.19 -0.29 -0.04 7.15 7.01 1kfyA1 TYR 281 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 1kfyA1 MET 282 H 0.14 0.71 0.20 -0.55 8.47 8.97 1kfyA1 MET 282 HA 0.03 0.04 0.25 -0.75 4.52 4.09 1kfyA1 MET 282 HB2 0.03 0.06 -0.08 -0.04 2.15 2.12 1kfyA1 MET 282 HB3 -0.03 -0.10 0.19 -0.04 2.03 2.05 1kfyA1 MET 282 HG2 0.08 0.19 0.04 -0.04 2.63 2.90 1kfyA1 MET 282 HG3 -0.00 -0.23 0.11 -0.04 2.56 2.40 1kfyA1 MET 282 HE3 -0.12 0.01 0.03 -0.04 2.10 1.98 1kfyA1 GLU 283 H -0.02 0.14 0.16 -0.55 8.60 8.33 1kfyA1 GLU 283 HA -0.02 -0.01 0.33 -0.75 4.29 3.83 1kfyA1 GLU 283 HB2 -0.00 0.14 0.10 -0.04 2.09 2.28 1kfyA1 GLU 283 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.98 1kfyA1 GLU 283 HG2 -0.01 0.02 0.05 -0.04 2.34 2.37 1kfyA1 GLU 283 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.28 1kfyA1 LEU 284 H 0.02 0.66 -0.56 -0.55 8.37 7.94 1kfyA1 LEU 284 HA -0.03 0.08 0.81 -0.75 4.35 4.46 1kfyA1 LEU 284 HB2 0.02 0.27 -0.03 -0.04 1.64 1.87 1kfyA1 LEU 284 HB3 -0.01 -0.28 0.16 -0.04 1.64 1.47 1kfyA1 LEU 284 HG -0.02 0.05 -0.34 -0.04 1.64 1.29 1kfyA1 LEU 284 HD13 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1kfyA1 LEU 284 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.63 1kfyA1 GLY 285 H -0.01 0.35 -0.38 -0.55 8.43 7.85 1kfyA1 GLY 285 HA2 -0.06 0.14 0.18 -0.51 4.01 3.76 1kfyA1 GLY 285 HA3 -0.02 0.07 0.10 -0.51 4.01 3.65 1kfyA1 PRO 286 HA -0.02 -0.01 0.38 -0.51 4.44 4.29 1kfyA1 PRO 286 HB2 0.00 -0.14 0.07 -0.04 2.28 2.16 1kfyA1 PRO 286 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1kfyA1 PRO 286 HG2 -0.02 0.09 0.09 -0.04 2.03 2.15 1kfyA1 PRO 286 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 1kfyA1 PRO 286 HD2 -0.02 0.09 0.13 -0.04 3.68 3.84 1kfyA1 PRO 286 HD3 -0.07 0.34 0.22 -0.04 3.65 4.10 1kfyA1 ARG 287 H -0.02 0.13 0.16 -0.55 8.46 8.18 1kfyA1 ARG 287 HA -0.05 0.12 0.34 -0.75 4.34 3.99 1kfyA1 ARG 287 HB2 -0.03 -0.02 0.19 -0.04 1.90 2.01 1kfyA1 ARG 287 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 1kfyA1 ARG 287 HG2 -0.10 0.00 0.07 -0.04 1.67 1.60 1kfyA1 ARG 287 HG3 -0.10 -0.09 0.09 -0.04 1.67 1.53 1kfyA1 ARG 287 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 1kfyA1 ARG 287 HD3 -0.03 0.10 0.09 -0.04 3.22 3.33 1kfyA1 ASP 288 H -0.02 0.11 -0.08 -0.55 8.40 7.86 1kfyA1 ASP 288 HA -0.07 0.07 0.39 -0.75 4.63 4.27 1kfyA1 ASP 288 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 1kfyA1 ASP 288 HB3 -0.07 0.12 -0.07 -0.04 2.70 2.63 1kfyA1 LYS 289 H -0.01 0.15 -0.31 -0.55 8.42 7.70 1kfyA1 LYS 289 HA 0.03 0.06 0.44 -0.75 4.32 4.09 1kfyA1 LYS 289 HB2 0.03 0.15 0.04 -0.04 1.87 2.04 1kfyA1 LYS 289 HB3 0.07 0.05 0.01 -0.04 1.79 1.89 1kfyA1 LYS 289 HG2 0.02 -0.12 0.01 -0.04 1.46 1.32 1kfyA1 LYS 289 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 1kfyA1 LYS 289 HD2 0.09 0.09 0.01 -0.04 1.69 1.83 1kfyA1 LYS 289 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.62 1kfyA1 LYS 289 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.91 1kfyA1 LYS 289 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 1kfyA1 VAL 290 H 0.00 0.54 -0.19 -0.55 8.24 8.05 1kfyA1 VAL 290 HA 0.08 0.01 0.37 -0.75 4.13 3.84 1kfyA1 VAL 290 HB -0.01 0.14 0.08 -0.04 2.12 2.29 1kfyA1 VAL 290 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1kfyA1 VAL 290 HG23 0.01 0.06 -0.21 -0.04 0.95 0.77 1kfyA1 SER 291 H -0.02 0.46 -0.17 -0.55 8.46 8.18 1kfyA1 SER 291 HA 0.01 0.05 0.50 -0.75 4.49 4.30 1kfyA1 SER 291 HB2 -0.10 0.14 0.11 -0.04 3.95 4.06 1kfyA1 SER 291 HB3 -0.13 -0.03 -0.04 -0.04 3.93 3.69 1kfyA1 GLN 292 H -0.06 0.59 -0.08 -0.55 8.47 8.37 1kfyA1 GLN 292 HA -0.12 0.03 0.46 -0.75 4.36 3.98 1kfyA1 GLN 292 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 1kfyA1 GLN 292 HB3 0.05 -0.06 0.02 -0.04 2.02 1.98 1kfyA1 GLN 292 HG2 -0.81 -0.01 -0.02 -0.04 2.40 1.51 1kfyA1 GLN 292 HG3 -0.27 0.21 0.10 -0.04 2.39 2.39 1kfyA1 GLN 292 HE21 -0.07 -0.03 -0.11 -0.04 6.97 6.72 1kfyA1 GLN 292 HE22 -0.27 0.06 -0.07 -0.04 7.69 7.37 1kfyA1 ALA 293 H 0.00 0.59 -0.28 -0.55 8.40 8.16 1kfyA1 ALA 293 HA -0.50 -0.01 0.29 -0.75 4.34 3.37 1kfyA1 ALA 293 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 1kfyA1 PHE 294 H 0.18 0.35 -0.48 -0.55 8.34 7.84 1kfyA1 PHE 294 HA -0.14 -0.03 0.31 -0.75 4.62 4.01 1kfyA1 PHE 294 HB2 0.03 0.05 0.13 -0.04 3.15 3.31 1kfyA1 PHE 294 HB3 0.03 0.22 0.16 -0.04 3.06 3.42 1kfyA1 PHE 294 HD2 0.03 -0.01 -0.13 -0.04 7.28 7.13 1kfyA1 PHE 294 HE2 -0.12 0.00 -0.05 -0.04 7.38 7.17 1kfyA1 PHE 294 HZ -0.09 0.19 -0.18 -0.04 7.32 7.19 1kfyA1 TRP 295 H 0.37 0.39 -0.13 -0.55 7.97 8.05 1kfyA1 TRP 295 HA 0.19 0.01 0.37 -0.75 4.62 4.44 1kfyA1 TRP 295 HB2 0.05 0.04 0.15 -0.04 3.23 3.43 1kfyA1 TRP 295 HB3 -0.11 0.10 0.10 -0.04 3.23 3.28 1kfyA1 TRP 295 HD1 0.02 0.01 0.03 -0.04 7.22 7.24 1kfyA1 TRP 295 HE1 0.05 0.03 0.02 -0.04 10.20 10.27 1kfyA1 TRP 295 HE3 -0.18 0.03 -0.23 -0.04 7.59 7.16 1kfyA1 TRP 295 HZ2 0.10 0.01 -0.02 -0.04 7.44 7.49 1kfyA1 TRP 295 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.98 1kfyA1 TRP 295 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.08 1kfyA1 HIS 296 H 0.03 0.56 -0.16 -0.55 8.41 8.29 1kfyA1 HIS 296 HA 0.20 0.01 0.42 -0.75 4.63 4.51 1kfyA1 HIS 296 HB2 -0.15 0.10 0.09 -0.04 3.26 3.27 1kfyA1 HIS 296 HB3 0.32 -0.05 -0.01 -0.04 3.20 3.42 1kfyA1 HIS 296 HD2 -0.20 -0.04 -0.25 -0.04 6.97 6.44 1kfyA1 HIS 296 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71 1kfyA1 GLU 297 H -0.05 0.78 -0.09 -0.55 8.60 8.69 1kfyA1 GLU 297 HA -0.01 -0.02 0.41 -0.75 4.29 3.91 1kfyA1 GLU 297 HB2 -0.43 0.22 0.15 -0.04 2.09 1.99 1kfyA1 GLU 297 HB3 -0.32 -0.15 -0.11 -0.04 1.99 1.37 1kfyA1 GLU 297 HG2 -0.39 0.25 -0.03 -0.04 2.34 2.13 1kfyA1 GLU 297 HG3 -1.40 -0.09 -0.10 -0.04 2.34 0.71 1kfyA1 TRP 298 H -0.14 0.80 -0.13 -0.55 7.97 7.95 1kfyA1 TRP 298 HA -0.34 -0.13 0.48 -0.75 4.62 3.88 1kfyA1 TRP 298 HB2 -0.60 0.01 0.06 -0.04 3.23 2.66 1kfyA1 TRP 298 HB3 -0.45 0.21 0.19 -0.04 3.23 3.13 1kfyA1 TRP 298 HD1 -0.23 -0.06 0.02 -0.04 7.22 6.90 1kfyA1 TRP 298 HE1 -0.10 -0.03 0.00 -0.04 10.20 10.03 1kfyA1 TRP 298 HE3 -0.92 0.08 -0.03 -0.04 7.59 6.69 1kfyA1 TRP 298 HZ2 -0.09 -0.02 -0.01 -0.04 7.44 7.28 1kfyA1 TRP 298 HZ3 -0.48 -0.02 -0.02 -0.04 7.13 6.57 1kfyA1 TRP 298 HH2 -0.13 -0.02 -0.01 -0.04 7.19 6.99 1kfyA1 ARG 299 H -0.23 0.53 -0.10 -0.55 8.46 8.11 1kfyA1 ARG 299 HA -0.86 0.02 0.43 -0.75 4.34 3.17 1kfyA1 ARG 299 HB2 -0.14 0.11 0.19 -0.04 1.90 2.02 1kfyA1 ARG 299 HB3 -0.24 -0.05 -0.01 -0.04 1.80 1.46 1kfyA1 ARG 299 HG2 -0.81 0.16 0.06 -0.04 1.67 1.04 1kfyA1 ARG 299 HG3 -0.39 -0.06 0.01 -0.04 1.67 1.19 1kfyA1 ARG 299 HD2 -0.38 -0.02 0.03 -0.04 3.22 2.81 1kfyA1 ARG 299 HD3 -0.75 0.01 0.02 -0.04 3.22 2.45 1kfyA1 LYS 300 H -0.16 0.45 -0.14 -0.55 8.42 8.01 1kfyA1 LYS 300 HA -0.14 0.04 0.46 -0.75 4.32 3.92 1kfyA1 LYS 300 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 1kfyA1 LYS 300 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 1kfyA1 LYS 300 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 1kfyA1 LYS 300 HG3 0.02 0.21 0.08 -0.04 1.46 1.73 1kfyA1 LYS 300 HD2 0.09 -0.04 -0.04 -0.04 1.69 1.65 1kfyA1 LYS 300 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1kfyA1 LYS 300 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1kfyA1 LYS 300 HE3 0.15 0.02 -0.07 -0.04 2.99 3.04 1kfyA1 GLY 301 H -0.36 0.28 -0.58 -0.55 8.43 7.22 1kfyA1 GLY 301 HA2 -0.32 0.04 0.35 -0.51 4.01 3.57 1kfyA1 GLY 301 HA3 -0.21 0.08 0.67 -0.51 4.01 4.04 1kfyA1 ASN 302 H -0.17 0.57 0.14 -0.55 8.53 8.52 1kfyA1 ASN 302 HA -0.05 0.22 0.91 -0.75 4.76 5.09 1kfyA1 ASN 302 HB2 -0.08 0.06 0.09 -0.04 2.88 2.92 1kfyA1 ASN 302 HB3 0.01 -0.23 0.17 -0.04 2.79 2.71 1kfyA1 ASN 302 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1kfyA1 ASN 302 HD22 0.06 -0.06 0.01 -0.04 7.74 7.71 1kfyA1 THR 303 H -0.13 0.10 -0.06 -0.55 8.28 7.64 1kfyA1 THR 303 HA -0.10 0.08 0.67 -0.75 4.39 4.29 1kfyA1 THR 303 HB -0.06 0.14 0.05 -0.04 4.32 4.40 1kfyA1 THR 303 HG23 -0.38 -0.02 -0.16 -0.04 1.22 0.63 1kfyA1 ILE 304 H -0.08 0.58 0.32 -0.55 8.25 8.52 1kfyA1 ILE 304 HA -0.00 0.11 0.71 -0.75 4.18 4.24 1kfyA1 ILE 304 HB -0.24 -0.01 0.03 -0.04 1.89 1.63 1kfyA1 ILE 304 HG12 0.16 0.03 -0.08 -0.04 1.49 1.56 1kfyA1 ILE 304 HG13 0.05 -0.02 -0.06 -0.04 1.21 1.13 1kfyA1 ILE 304 HG23 0.06 0.03 -0.17 -0.04 0.93 0.82 1kfyA1 ILE 304 HD13 -0.20 -0.01 -0.05 -0.04 0.88 0.58 1kfyA1 SER 305 H 0.02 0.16 0.14 -0.55 8.46 8.23 1kfyA1 SER 305 HA 0.03 0.06 0.51 -0.75 4.49 4.33 1kfyA1 SER 305 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 1kfyA1 SER 305 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 1kfyA1 THR 306 H 0.02 0.28 0.05 -0.55 8.28 8.09 1kfyA1 THR 306 HA 0.03 0.22 0.85 -0.75 4.39 4.73 1kfyA1 THR 306 HB 0.03 0.00 0.10 -0.04 4.32 4.42 1kfyA1 THR 306 HG23 0.00 0.07 -0.24 -0.04 1.22 1.02 1kfyA1 PRO 307 HA 0.02 0.06 0.39 -0.51 4.44 4.41 1kfyA1 PRO 307 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 1kfyA1 PRO 307 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 1kfyA1 PRO 307 HG2 0.03 0.06 0.08 -0.04 2.03 2.17 1kfyA1 PRO 307 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1kfyA1 PRO 307 HD2 0.03 0.13 0.19 -0.04 3.68 4.00 1kfyA1 PRO 307 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 1kfyA1 ARG 308 H 0.02 0.10 -0.34 -0.55 8.46 7.69 1kfyA1 ARG 308 HA 0.01 0.16 0.60 -0.75 4.34 4.36 1kfyA1 ARG 308 HB2 0.01 0.03 -0.03 -0.04 1.90 1.86 1kfyA1 ARG 308 HB3 -0.01 -0.08 -0.09 -0.04 1.80 1.57 1kfyA1 ARG 308 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.58 1kfyA1 ARG 308 HG3 0.03 -0.06 -0.14 -0.04 1.67 1.45 1kfyA1 ARG 308 HD2 0.03 0.11 -0.09 -0.04 3.22 3.23 1kfyA1 ARG 308 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1kfyA1 GLY 309 H 0.01 0.58 -0.40 -0.55 8.43 8.07 1kfyA1 GLY 309 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1kfyA1 GLY 309 HA3 -0.06 0.22 0.93 -0.51 4.01 4.59 1kfyA1 ASP 310 H 0.02 0.08 0.13 -0.55 8.40 8.08 1kfyA1 ASP 310 HA 0.05 0.19 0.46 -0.75 4.63 4.57 1kfyA1 ASP 310 HB2 0.08 -0.02 0.10 -0.04 2.71 2.83 1kfyA1 ASP 310 HB3 0.15 -0.00 -0.06 -0.04 2.70 2.75 1kfyA1 VAL 311 H 0.01 0.38 0.32 -0.55 8.24 8.40 1kfyA1 VAL 311 HA 0.29 0.21 0.83 -0.75 4.13 4.71 1kfyA1 VAL 311 HB -0.01 0.14 0.26 -0.04 2.12 2.47 1kfyA1 VAL 311 HG13 -0.01 0.05 -0.43 -0.04 0.97 0.53 1kfyA1 VAL 311 HG23 -0.23 -0.00 -0.14 -0.04 0.95 0.53 1kfyA1 VAL 312 H 0.14 0.80 0.47 -0.55 8.24 9.09 1kfyA1 VAL 312 HA -0.02 0.07 0.84 -0.75 4.13 4.27 1kfyA1 VAL 312 HB 0.32 0.03 0.04 -0.04 2.12 2.46 1kfyA1 VAL 312 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1kfyA1 VAL 312 HG23 0.35 0.02 -0.12 -0.04 0.95 1.15 1kfyA1 TYR 313 H 0.21 0.63 0.30 -0.55 8.29 8.88 1kfyA1 TYR 313 HA 0.09 0.31 1.01 -0.75 4.56 5.22 1kfyA1 TYR 313 HB2 0.10 0.03 0.10 -0.04 3.06 3.24 1kfyA1 TYR 313 HB3 0.07 -0.05 -0.19 -0.04 2.98 2.78 1kfyA1 TYR 313 HD2 0.07 0.05 -0.40 -0.04 7.15 6.82 1kfyA1 TYR 313 HE2 0.05 0.04 -0.16 -0.04 6.85 6.74 1kfyA1 LEU 314 H 0.23 0.88 0.28 -0.55 8.37 9.21 1kfyA1 LEU 314 HA 0.12 0.25 0.80 -0.75 4.35 4.76 1kfyA1 LEU 314 HB2 0.10 -0.01 -0.03 -0.04 1.64 1.65 1kfyA1 LEU 314 HB3 0.10 0.05 0.16 -0.04 1.64 1.91 1kfyA1 LEU 314 HG 0.06 -0.05 -0.23 -0.04 1.64 1.37 1kfyA1 LEU 314 HD13 0.06 0.03 -0.23 -0.04 0.93 0.75 1kfyA1 LEU 314 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1kfyA1 ASP 315 H 0.11 0.81 0.26 -0.55 8.40 9.02 1kfyA1 ASP 315 HA 0.06 0.02 0.78 -0.75 4.63 4.73 1kfyA1 ASP 315 HB2 0.08 0.02 -0.04 -0.04 2.71 2.74 1kfyA1 ASP 315 HB3 0.13 -0.01 0.10 -0.04 2.70 2.89 1kfyA1 LEU 316 H 0.01 0.17 0.19 -0.55 8.37 8.19 1kfyA1 LEU 316 HA -0.21 0.29 0.96 -0.75 4.35 4.64 1kfyA1 LEU 316 HB2 -0.03 0.12 0.06 -0.04 1.64 1.75 1kfyA1 LEU 316 HB3 -0.07 0.01 0.08 -0.04 1.64 1.61 1kfyA1 LEU 316 HG 0.02 0.08 -0.22 -0.04 1.64 1.47 1kfyA1 LEU 316 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 1kfyA1 LEU 316 HD23 -0.00 0.04 -0.26 -0.04 0.89 0.63 1kfyA1 ARG 317 H 0.00 0.01 -0.05 -0.55 8.46 7.87 1kfyA1 ARG 317 HA -0.02 0.16 0.32 -0.75 4.34 4.04 1kfyA1 ARG 317 HB2 0.07 -0.06 -0.04 -0.04 1.90 1.83 1kfyA1 ARG 317 HB3 0.02 0.14 -0.05 -0.04 1.80 1.87 1kfyA1 ARG 317 HG2 0.01 0.03 -0.47 -0.04 1.67 1.19 1kfyA1 ARG 317 HG3 0.03 -0.13 -0.15 -0.04 1.67 1.39 1kfyA1 ARG 317 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 1kfyA1 ARG 317 HD3 0.00 0.28 -0.20 -0.04 3.22 3.27 1kfyA1 HIS 318 H 0.14 0.09 -0.28 -0.55 8.41 7.81 1kfyA1 HIS 318 HA 0.00 0.00 0.31 -0.75 4.63 4.19 1kfyA1 HIS 318 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 1kfyA1 HIS 318 HB3 0.00 -0.08 0.04 -0.04 3.20 3.11 1kfyA1 HIS 318 HD2 -0.00 0.07 -0.10 -0.04 6.97 6.89 1kfyA1 HIS 318 HE1 0.00 0.06 0.02 -0.04 7.75 7.79 1kfyA1 LEU 319 H -0.22 0.39 -0.93 -0.55 8.37 7.07 1kfyA1 LEU 319 HA -0.10 0.17 0.62 -0.75 4.35 4.29 1kfyA1 LEU 319 HB2 -0.13 0.31 0.17 -0.04 1.64 1.95 1kfyA1 LEU 319 HB3 -0.05 -0.15 -0.06 -0.04 1.64 1.34 1kfyA1 LEU 319 HG -0.12 -0.12 -0.02 -0.04 1.64 1.34 1kfyA1 LEU 319 HD13 -0.03 -0.07 0.00 -0.04 0.93 0.79 1kfyA1 LEU 319 HD23 -0.33 -0.04 -0.25 -0.04 0.89 0.23 1kfyA1 GLY 320 H -0.03 0.31 0.08 -0.55 8.43 8.24 1kfyA1 GLY 320 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.86 1kfyA1 GLY 320 HA3 -0.01 0.16 0.63 -0.51 4.01 4.28 1kfyA1 GLU 321 H -0.05 0.17 0.12 -0.55 8.60 8.30 1kfyA1 GLU 321 HA -0.18 0.05 0.33 -0.75 4.29 3.73 1kfyA1 GLU 321 HB2 -0.10 -0.12 0.18 -0.04 2.09 2.02 1kfyA1 GLU 321 HB3 -0.26 0.06 0.04 -0.04 1.99 1.79 1kfyA1 GLU 321 HG2 -0.06 0.00 0.14 -0.04 2.34 2.38 1kfyA1 GLU 321 HG3 -0.09 0.05 0.06 -0.04 2.34 2.31 1kfyA1 LYS 322 H -0.06 0.11 -0.04 -0.55 8.42 7.87 1kfyA1 LYS 322 HA -0.02 0.02 0.28 -0.75 4.32 3.84 1kfyA1 LYS 322 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.86 1kfyA1 LYS 322 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 1kfyA1 LYS 322 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1kfyA1 LYS 322 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1kfyA1 LYS 322 HD2 -0.05 -0.07 0.04 -0.04 1.69 1.57 1kfyA1 LYS 322 HD3 -0.03 0.00 0.04 -0.04 1.68 1.66 1kfyA1 LYS 322 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1kfyA1 LYS 322 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1kfyA1 LYS 323 H 0.01 0.15 -0.25 -0.55 8.42 7.78 1kfyA1 LYS 323 HA 0.04 -0.01 0.35 -0.75 4.32 3.95 1kfyA1 LYS 323 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1kfyA1 LYS 323 HB3 0.01 0.15 0.00 -0.04 1.79 1.91 1kfyA1 LYS 323 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.33 1kfyA1 LYS 323 HG3 0.03 -0.09 0.03 -0.04 1.46 1.38 1kfyA1 LYS 323 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 1kfyA1 LYS 323 HD3 0.00 0.19 0.10 -0.04 1.68 1.93 1kfyA1 LYS 323 HE2 0.01 -0.02 0.06 -0.04 2.99 2.99 1kfyA1 LYS 323 HE3 0.01 -0.11 0.02 -0.04 2.99 2.88 1kfyA1 LEU 324 H 0.05 0.81 -0.08 -0.55 8.37 8.61 1kfyA1 LEU 324 HA 0.07 -0.01 0.26 -0.75 4.35 3.92 1kfyA1 LEU 324 HB2 0.20 0.11 0.04 -0.04 1.64 1.95 1kfyA1 LEU 324 HB3 0.23 -0.08 -0.13 -0.04 1.64 1.62 1kfyA1 LEU 324 HG 0.02 0.05 -0.12 -0.04 1.64 1.55 1kfyA1 LEU 324 HD13 0.06 0.02 -0.23 -0.04 0.93 0.74 1kfyA1 LEU 324 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.81 1kfyA1 HIS 325 H 0.35 0.63 -0.11 -0.55 8.41 8.73 1kfyA1 HIS 325 HA 0.04 -0.03 0.31 -0.75 4.63 4.20 1kfyA1 HIS 325 HB2 0.02 0.06 -0.05 -0.04 3.26 3.25 1kfyA1 HIS 325 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 1kfyA1 HIS 325 HD2 0.01 0.00 -0.03 -0.04 6.97 6.91 1kfyA1 HIS 325 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.60 1kfyA1 GLU 326 H 0.12 0.50 -0.32 -0.55 8.60 8.35 1kfyA1 GLU 326 HA 0.09 0.06 0.68 -0.75 4.29 4.37 1kfyA1 GLU 326 HB2 0.07 -0.05 0.05 -0.04 2.09 2.12 1kfyA1 GLU 326 HB3 0.07 0.08 0.10 -0.04 1.99 2.20 1kfyA1 GLU 326 HG2 0.08 -0.01 -0.07 -0.04 2.34 2.31 1kfyA1 GLU 326 HG3 0.07 -0.04 0.08 -0.04 2.34 2.41 1kfyA1 ARG 327 H 0.09 0.44 -0.01 -0.55 8.46 8.42 1kfyA1 ARG 327 HA 0.13 0.12 0.99 -0.75 4.34 4.82 1kfyA1 ARG 327 HB2 0.07 0.14 -0.01 -0.04 1.90 2.05 1kfyA1 ARG 327 HB3 0.08 -0.09 0.03 -0.04 1.80 1.78 1kfyA1 ARG 327 HG2 0.10 -0.06 -0.06 -0.04 1.67 1.62 1kfyA1 ARG 327 HG3 0.11 0.11 -0.53 -0.04 1.67 1.32 1kfyA1 ARG 327 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.12 1kfyA1 ARG 327 HD3 0.05 0.06 -0.04 -0.04 3.22 3.25 1kfyA1 LEU 328 H 0.08 0.76 0.20 -0.55 8.37 8.86 1kfyA1 LEU 328 HA 0.09 0.03 0.80 -0.75 4.35 4.51 1kfyA1 LEU 328 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1kfyA1 LEU 328 HB3 0.04 -0.18 0.14 -0.04 1.64 1.60 1kfyA1 LEU 328 HG 0.05 0.03 -0.43 -0.04 1.64 1.25 1kfyA1 LEU 328 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 1kfyA1 LEU 328 HD23 0.06 0.04 -0.17 -0.04 0.89 0.78 1kfyA1 PRO 329 HA -0.12 0.08 0.43 -0.51 4.44 4.31 1kfyA1 PRO 329 HB2 0.00 0.00 0.02 -0.04 2.28 2.27 1kfyA1 PRO 329 HB3 -0.01 0.23 0.14 -0.04 2.02 2.34 1kfyA1 PRO 329 HG2 0.08 -0.22 0.07 -0.04 2.03 1.92 1kfyA1 PRO 329 HG3 0.06 0.13 0.00 -0.04 2.03 2.18 1kfyA1 PRO 329 HD2 0.10 0.09 -0.38 -0.04 3.68 3.45 1kfyA1 PRO 329 HD3 0.07 0.25 -0.27 -0.04 3.65 3.66 1kfyA1 PHE 330 H 0.18 0.14 -0.09 -0.55 8.34 8.02 1kfyA1 PHE 330 HA -0.03 0.08 0.39 -0.75 4.62 4.30 1kfyA1 PHE 330 HB2 -0.02 0.01 0.08 -0.04 3.15 3.19 1kfyA1 PHE 330 HB3 0.01 -0.06 0.15 -0.04 3.06 3.11 1kfyA1 PHE 330 HD2 -0.02 0.03 0.08 -0.04 7.28 7.33 1kfyA1 PHE 330 HE2 -0.01 0.03 0.01 -0.04 7.38 7.37 1kfyA1 PHE 330 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1kfyA1 ILE 331 H 0.09 0.11 -0.07 -0.55 8.25 7.82 1kfyA1 ILE 331 HA -0.17 0.03 0.34 -0.75 4.18 3.63 1kfyA1 ILE 331 HB 0.02 0.11 0.04 -0.04 1.89 2.01 1kfyA1 ILE 331 HG12 0.05 -0.03 0.11 -0.04 1.49 1.58 1kfyA1 ILE 331 HG13 0.03 0.02 0.02 -0.04 1.21 1.23 1kfyA1 ILE 331 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 1kfyA1 ILE 331 HD13 -0.08 -0.08 0.16 -0.04 0.88 0.85 1kfyA1 CYS 332 H -0.02 0.32 -0.62 -0.55 8.50 7.63 1kfyA1 CYS 332 HA -0.03 0.03 0.47 -0.75 4.58 4.30 1kfyA1 CYS 332 HB2 -0.11 0.18 0.17 -0.04 2.97 3.16 1kfyA1 CYS 332 HB3 -0.08 -0.10 0.02 -0.04 2.97 2.76 1kfyA1 GLU 333 H -0.02 0.54 0.15 -0.55 8.60 8.72 1kfyA1 GLU 333 HA -0.04 -0.01 0.47 -0.75 4.29 3.96 1kfyA1 GLU 333 HB2 0.08 0.09 0.23 -0.04 2.09 2.44 1kfyA1 GLU 333 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1kfyA1 GLU 333 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 1kfyA1 GLU 333 HG3 -0.03 0.03 0.07 -0.04 2.34 2.37 1kfyA1 LEU 334 H -0.13 0.56 -0.15 -0.55 8.37 8.10 1kfyA1 LEU 334 HA 0.03 -0.00 0.33 -0.75 4.35 3.96 1kfyA1 LEU 334 HB2 -0.18 0.10 0.08 -0.04 1.64 1.60 1kfyA1 LEU 334 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1kfyA1 LEU 334 HG -0.75 0.02 -0.06 -0.04 1.64 0.81 1kfyA1 LEU 334 HD13 -0.82 -0.02 -0.06 -0.04 0.93 -0.02 1kfyA1 LEU 334 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1kfyA1 ALA 335 H -0.04 0.54 -0.11 -0.55 8.40 8.23 1kfyA1 ALA 335 HA 0.03 -0.04 0.34 -0.75 4.34 3.91 1kfyA1 ALA 335 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 1kfyA1 LYS 336 H -0.03 0.59 -0.11 -0.55 8.42 8.31 1kfyA1 LYS 336 HA -0.02 -0.17 0.37 -0.75 4.32 3.76 1kfyA1 LYS 336 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 1kfyA1 LYS 336 HB3 -0.03 -0.07 -0.03 -0.04 1.79 1.62 1kfyA1 LYS 336 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.26 1kfyA1 LYS 336 HG3 -0.02 0.23 -0.00 -0.04 1.46 1.62 1kfyA1 LYS 336 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 1kfyA1 LYS 336 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1kfyA1 LYS 336 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1kfyA1 LYS 336 HE3 0.00 -0.07 -0.10 -0.04 2.99 2.78 1kfyA1 ALA 337 H -0.13 0.63 -0.07 -0.55 8.40 8.28 1kfyA1 ALA 337 HA -0.18 0.05 0.56 -0.75 4.34 4.01 1kfyA1 ALA 337 HB3 -0.48 -0.02 0.10 -0.04 1.41 0.98 1kfyA1 TYR 338 H -0.04 0.65 0.09 -0.55 8.29 8.44 1kfyA1 TYR 338 HA 0.00 0.28 1.17 -0.75 4.56 5.26 1kfyA1 TYR 338 HB2 -0.02 0.03 0.04 -0.04 3.06 3.07 1kfyA1 TYR 338 HB3 -0.00 -0.03 0.11 -0.04 2.98 3.01 1kfyA1 TYR 338 HD2 -0.02 0.04 0.02 -0.04 7.15 7.15 1kfyA1 TYR 338 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 1kfyA1 VAL 339 H 0.05 0.29 0.01 -0.55 8.24 8.04 1kfyA1 VAL 339 HA 0.06 0.17 0.84 -0.75 4.13 4.45 1kfyA1 VAL 339 HB 0.07 -0.01 0.13 -0.04 2.12 2.27 1kfyA1 VAL 339 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.89 1kfyA1 VAL 339 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96 1kfyA1 GLY 340 H 0.00 0.05 -0.18 -0.55 8.43 7.76 1kfyA1 GLY 340 HA2 -0.01 0.32 0.48 -0.51 4.01 4.29 1kfyA1 GLY 340 HA3 0.01 -0.05 0.38 -0.51 4.01 3.84 1kfyA1 VAL 341 H 0.01 0.39 -0.11 -0.55 8.24 7.98 1kfyA1 VAL 341 HA 0.01 0.10 0.77 -0.75 4.13 4.26 1kfyA1 VAL 341 HB 0.04 -0.05 -0.17 -0.04 2.12 1.89 1kfyA1 VAL 341 HG13 0.03 -0.03 -0.61 -0.04 0.97 0.32 1kfyA1 VAL 341 HG23 0.05 0.10 -0.26 -0.04 0.95 0.80 1kfyA1 ASP 342 H 0.01 0.16 0.07 -0.55 8.40 8.09 1kfyA1 ASP 342 HA 0.01 0.25 0.70 -0.75 4.63 4.83 1kfyA1 ASP 342 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 1kfyA1 ASP 342 HB3 0.01 -0.20 0.27 -0.04 2.70 2.75 1kfyA1 PRO 343 HA 0.01 0.28 0.36 -0.51 4.44 4.58 1kfyA1 PRO 343 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 1kfyA1 PRO 343 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1kfyA1 PRO 343 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 1kfyA1 PRO 343 HG3 0.01 0.09 -0.01 -0.04 2.03 2.08 1kfyA1 PRO 343 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 1kfyA1 PRO 343 HD3 0.00 0.55 0.40 -0.04 3.65 4.56 1kfyA1 VAL 344 H 0.02 -0.13 -1.02 -0.55 8.24 6.57 1kfyA1 VAL 344 HA 0.01 0.23 0.90 -0.75 4.13 4.52 1kfyA1 VAL 344 HB 0.03 -0.01 -0.07 -0.04 2.12 2.03 1kfyA1 VAL 344 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1kfyA1 VAL 344 HG23 0.11 -0.00 -0.20 -0.04 0.95 0.81 1kfyA1 LYS 345 H 0.01 0.08 0.14 -0.55 8.42 8.10 1kfyA1 LYS 345 HA 0.00 0.20 0.96 -0.75 4.32 4.73 1kfyA1 LYS 345 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 1kfyA1 LYS 345 HB3 0.01 -0.06 0.21 -0.04 1.79 1.90 1kfyA1 LYS 345 HG2 -0.00 0.05 -0.22 -0.04 1.46 1.25 1kfyA1 LYS 345 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1kfyA1 LYS 345 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1kfyA1 LYS 345 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1kfyA1 LYS 345 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1kfyA1 LYS 345 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1kfyA1 GLU 346 H -0.00 0.43 0.27 -0.55 8.60 8.75 1kfyA1 GLU 346 HA -0.04 0.22 0.94 -0.75 4.29 4.67 1kfyA1 GLU 346 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.99 1kfyA1 GLU 346 HB3 -0.05 0.16 0.13 -0.04 1.99 2.19 1kfyA1 GLU 346 HG2 -0.01 -0.17 -0.23 -0.04 2.34 1.89 1kfyA1 GLU 346 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1kfyA1 PRO 347 HA 0.00 0.06 0.60 -0.51 4.44 4.60 1kfyA1 PRO 347 HB2 -0.48 0.04 -0.19 -0.04 2.28 1.61 1kfyA1 PRO 347 HB3 -0.07 -0.03 -0.16 -0.04 2.02 1.72 1kfyA1 PRO 347 HG2 -0.38 0.06 -0.02 -0.04 2.03 1.65 1kfyA1 PRO 347 HG3 -0.12 0.00 -0.06 -0.04 2.03 1.82 1kfyA1 PRO 347 HD2 -0.24 0.14 0.16 -0.04 3.68 3.70 1kfyA1 PRO 347 HD3 -0.11 0.13 0.20 -0.04 3.65 3.84 1kfyA1 ILE 348 H 0.10 0.50 0.17 -0.55 8.25 8.47 1kfyA1 ILE 348 HA 0.12 0.22 0.67 -0.75 4.18 4.44 1kfyA1 ILE 348 HB 0.09 -0.06 0.12 -0.04 1.89 2.00 1kfyA1 ILE 348 HG12 0.04 0.05 -0.16 -0.04 1.49 1.38 1kfyA1 ILE 348 HG13 0.05 -0.02 -0.05 -0.04 1.21 1.15 1kfyA1 ILE 348 HG23 0.06 0.03 -0.17 -0.04 0.93 0.81 1kfyA1 ILE 348 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1kfyA1 PRO 349 HA 0.01 0.09 0.54 -0.51 4.44 4.58 1kfyA1 PRO 349 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1kfyA1 PRO 349 HB3 0.13 0.01 0.03 -0.04 2.02 2.14 1kfyA1 PRO 349 HG2 0.07 -0.00 0.17 -0.04 2.03 2.23 1kfyA1 PRO 349 HG3 0.11 0.08 0.09 -0.04 2.03 2.26 1kfyA1 PRO 349 HD2 0.11 0.05 0.21 -0.04 3.68 4.00 1kfyA1 PRO 349 HD3 0.21 0.25 0.17 -0.04 3.65 4.25 1kfyA1 VAL 350 H 0.02 0.72 0.47 -0.55 8.24 8.90 1kfyA1 VAL 350 HA 0.00 0.29 0.80 -0.75 4.13 4.48 1kfyA1 VAL 350 HB 0.03 -0.12 0.04 -0.04 2.12 2.02 1kfyA1 VAL 350 HG13 0.05 -0.02 -0.52 -0.04 0.97 0.43 1kfyA1 VAL 350 HG23 0.10 -0.02 -0.14 -0.04 0.95 0.85 1kfyA1 ARG 351 H -0.07 0.52 0.32 -0.55 8.46 8.68 1kfyA1 ARG 351 HA -0.37 -0.00 0.45 -0.75 4.34 3.66 1kfyA1 ARG 351 HB2 -0.94 -0.03 0.13 -0.04 1.90 1.01 1kfyA1 ARG 351 HB3 -0.10 0.12 0.13 -0.04 1.80 1.91 1kfyA1 ARG 351 HG2 -0.15 -0.06 -0.25 -0.04 1.67 1.16 1kfyA1 ARG 351 HG3 -0.25 0.09 -0.29 -0.04 1.67 1.18 1kfyA1 ARG 351 HD2 -0.28 -0.04 -0.04 -0.04 3.22 2.82 1kfyA1 ARG 351 HD3 -0.10 0.33 0.00 -0.04 3.22 3.41 1kfyA1 PRO 352 HA -0.05 0.20 0.38 -0.51 4.44 4.47 1kfyA1 PRO 352 HB2 -0.17 -0.01 -0.01 -0.04 2.28 2.05 1kfyA1 PRO 352 HB3 -0.06 -0.06 -0.06 -0.04 2.02 1.80 1kfyA1 PRO 352 HG2 -0.25 0.06 0.14 -0.04 2.03 1.94 1kfyA1 PRO 352 HG3 -0.15 0.02 0.16 -0.04 2.03 2.02 1kfyA1 PRO 352 HD2 -1.47 0.09 0.17 -0.04 3.68 2.43 1kfyA1 PRO 352 HD3 -1.09 0.08 0.24 -0.04 3.65 2.84 1kfyA1 THR 353 H 0.09 0.42 0.20 -0.55 8.28 8.44 1kfyA1 THR 353 HA 0.02 0.22 0.83 -0.75 4.39 4.70 1kfyA1 THR 353 HB -0.03 -0.15 -0.13 -0.04 4.32 3.97 1kfyA1 THR 353 HG23 -0.03 0.10 -0.31 -0.04 1.22 0.94 1kfyA1 ALA 354 H -0.31 0.47 0.18 -0.55 8.40 8.19 1kfyA1 ALA 354 HA -1.28 0.02 0.44 -0.75 4.34 2.76 1kfyA1 ALA 354 HB3 -0.70 0.05 0.12 -0.04 1.41 0.84 1kfyA1 HIS 355 H -0.21 0.44 0.35 -0.55 8.41 8.44 1kfyA1 HIS 355 HA -0.08 0.06 1.20 -0.75 4.63 5.06 1kfyA1 HIS 355 HB2 0.01 0.06 -0.12 -0.04 3.26 3.18 1kfyA1 HIS 355 HB3 0.04 0.16 0.08 -0.04 3.20 3.43 1kfyA1 HIS 355 HD2 0.12 0.01 -0.16 -0.04 6.97 6.90 1kfyA1 HIS 355 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 1kfyA1 TYR 356 H 0.08 0.61 0.33 -0.55 8.29 8.75 1kfyA1 TYR 356 HA -0.25 0.14 1.13 -0.75 4.56 4.82 1kfyA1 TYR 356 HB2 -0.39 -0.02 -0.12 -0.04 3.06 2.49 1kfyA1 TYR 356 HB3 -0.08 0.01 0.07 -0.04 2.98 2.94 1kfyA1 TYR 356 HD2 -0.16 -0.01 -0.10 -0.04 7.15 6.84 1kfyA1 TYR 356 HE2 -0.23 -0.05 -0.08 -0.04 6.85 6.45 1kfyA1 THR 357 H -0.71 0.05 0.15 -0.55 8.28 7.22 1kfyA1 THR 357 HA -0.20 0.22 0.86 -0.75 4.39 4.51 1kfyA1 THR 357 HB -0.33 0.00 0.24 -0.04 4.32 4.18 1kfyA1 THR 357 HG23 -0.12 0.12 -0.16 -0.04 1.22 1.02 1kfyA1 MET 358 H -0.05 0.43 0.31 -0.55 8.47 8.61 1kfyA1 MET 358 HA 0.01 -0.13 0.41 -0.75 4.52 4.06 1kfyA1 MET 358 HB2 0.14 0.49 0.28 -0.04 2.15 3.01 1kfyA1 MET 358 HB3 0.10 0.10 -0.06 -0.04 2.03 2.12 1kfyA1 MET 358 HG2 0.06 0.12 -0.28 -0.04 2.63 2.49 1kfyA1 MET 358 HG3 0.16 -0.17 -0.09 -0.04 2.56 2.42 1kfyA1 MET 358 HE3 0.13 0.04 -0.26 -0.04 2.10 1.97 1kfyA1 GLY 359 H 0.02 0.04 -0.07 -0.55 8.43 7.88 1kfyA1 GLY 359 HA2 0.03 0.10 0.35 -0.51 4.01 3.97 1kfyA1 GLY 359 HA3 0.02 -0.08 -0.07 -0.51 4.01 3.37 1kfyA1 GLY 360 H -0.05 0.38 0.13 -0.55 8.43 8.35 1kfyA1 GLY 360 HA2 -0.08 -0.07 0.19 -0.51 4.01 3.54 1kfyA1 GLY 360 HA3 -0.08 0.34 0.07 -0.51 4.01 3.83 1kfyA1 ILE 361 H -0.09 0.52 0.22 -0.55 8.25 8.35 1kfyA1 ILE 361 HA -0.11 0.09 0.31 -0.75 4.18 3.71 1kfyA1 ILE 361 HB -0.08 -0.14 -0.05 -0.04 1.89 1.57 1kfyA1 ILE 361 HG12 -0.09 0.05 -0.02 -0.04 1.49 1.40 1kfyA1 ILE 361 HG13 -0.08 0.13 0.05 -0.04 1.21 1.27 1kfyA1 ILE 361 HG23 -0.10 0.04 -0.23 -0.04 0.93 0.61 1kfyA1 ILE 361 HD13 -0.08 -0.02 -0.19 -0.04 0.88 0.55 1kfyA1 GLU 362 H -0.15 0.56 0.32 -0.55 8.60 8.79 1kfyA1 GLU 362 HA -0.14 0.05 0.51 -0.75 4.29 3.96 1kfyA1 GLU 362 HB2 -0.17 -0.02 0.08 -0.04 2.09 1.94 1kfyA1 GLU 362 HB3 -0.16 -0.01 0.19 -0.04 1.99 1.97 1kfyA1 GLU 362 HG2 -0.12 0.02 -0.41 -0.04 2.34 1.79 1kfyA1 GLU 362 HG3 -0.14 -0.00 -0.03 -0.04 2.34 2.12 1kfyA1 THR 363 H -0.14 0.34 0.20 -0.55 8.28 8.14 1kfyA1 THR 363 HA -0.12 0.31 0.78 -0.75 4.39 4.61 1kfyA1 THR 363 HB -0.08 -0.20 -0.19 -0.04 4.32 3.81 1kfyA1 THR 363 HG23 -0.09 0.10 -0.40 -0.04 1.22 0.79 1kfyA1 ASP 364 H -0.10 0.54 0.20 -0.55 8.40 8.50 1kfyA1 ASP 364 HA -0.07 0.19 0.62 -0.75 4.63 4.62 1kfyA1 ASP 364 HB2 -0.05 -0.08 0.21 -0.04 2.71 2.76 1kfyA1 ASP 364 HB3 -0.07 0.15 0.10 -0.04 2.70 2.84 1kfyA1 GLN 365 H -0.04 0.19 0.16 -0.55 8.47 8.23 1kfyA1 GLN 365 HA -0.05 0.15 0.49 -0.75 4.36 4.19 1kfyA1 GLN 365 HB2 -0.05 0.03 0.08 -0.04 2.15 2.17 1kfyA1 GLN 365 HB3 -0.07 0.02 0.13 -0.04 2.02 2.07 1kfyA1 GLN 365 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1kfyA1 GLN 365 HG3 -0.03 0.05 0.05 -0.04 2.39 2.43 1kfyA1 GLN 365 HE21 -0.00 0.05 0.03 -0.04 6.97 7.00 1kfyA1 GLN 365 HE22 0.01 -0.04 0.02 -0.04 7.69 7.63 1kfyA1 ASN 366 H -0.02 -0.00 -0.51 -0.55 8.53 7.44 1kfyA1 ASN 366 HA -0.01 0.26 0.89 -0.75 4.76 5.15 1kfyA1 ASN 366 HB2 0.04 -0.04 -0.00 -0.04 2.88 2.84 1kfyA1 ASN 366 HB3 0.11 0.05 0.11 -0.04 2.79 3.02 1kfyA1 ASN 366 HD21 -0.10 0.01 -0.07 -0.04 7.03 6.83 1kfyA1 ASN 366 HD22 -0.08 0.03 0.01 -0.04 7.74 7.66 1kfyA1 CYS 367 H -0.00 0.43 -0.23 -0.55 8.50 8.16 1kfyA1 CYS 367 HA -0.00 0.06 0.30 -0.75 4.58 4.19 1kfyA1 CYS 367 HB2 0.25 0.23 0.13 -0.04 2.97 3.54 1kfyA1 CYS 367 HB3 0.13 0.10 0.17 -0.04 2.97 3.33 1kfyA1 GLU 368 H -0.02 -0.12 -0.43 -0.55 8.60 7.49 1kfyA1 GLU 368 HA -0.73 0.21 0.81 -0.75 4.29 3.82 1kfyA1 GLU 368 HB2 -0.31 0.01 -0.07 -0.04 2.09 1.68 1kfyA1 GLU 368 HB3 -0.22 -0.10 0.02 -0.04 1.99 1.65 1kfyA1 GLU 368 HG2 -0.44 0.32 -0.04 -0.04 2.34 2.13 1kfyA1 GLU 368 HG3 -1.31 0.04 -0.05 -0.04 2.34 0.97 1kfyA1 THR 369 H -0.38 0.81 0.38 -0.55 8.28 8.54 1kfyA1 THR 369 HA -0.15 0.24 0.79 -0.75 4.39 4.52 1kfyA1 THR 369 HB -0.13 -0.11 0.21 -0.04 4.32 4.25 1kfyA1 THR 369 HG23 -0.14 0.04 -0.16 -0.04 1.22 0.92 1kfyA1 ARG 370 H -0.11 0.15 0.16 -0.55 8.46 8.11 1kfyA1 ARG 370 HA -0.08 0.08 0.41 -0.75 4.34 4.00 1kfyA1 ARG 370 HB2 -0.04 0.01 0.09 -0.04 1.90 1.92 1kfyA1 ARG 370 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 1kfyA1 ARG 370 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.58 1kfyA1 ARG 370 HG3 -0.06 -0.00 0.06 -0.04 1.67 1.62 1kfyA1 ARG 370 HD2 0.06 0.08 0.04 -0.04 3.22 3.35 1kfyA1 ARG 370 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1kfyA1 ILE 371 H -0.12 -0.01 -0.22 -0.55 8.25 7.36 1kfyA1 ILE 371 HA -0.08 0.16 0.67 -0.75 4.18 4.17 1kfyA1 ILE 371 HB -0.13 -0.08 0.04 -0.04 1.89 1.68 1kfyA1 ILE 371 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.34 1kfyA1 ILE 371 HG13 -0.04 -0.07 -0.07 -0.04 1.21 0.98 1kfyA1 ILE 371 HG23 -0.12 0.00 -0.32 -0.04 0.93 0.45 1kfyA1 ILE 371 HD13 -0.02 0.06 -0.03 -0.04 0.88 0.85 1kfyA1 LYS 372 H -0.12 0.57 0.33 -0.55 8.42 8.64 1kfyA1 LYS 372 HA -0.22 -0.01 0.48 -0.75 4.32 3.82 1kfyA1 LYS 372 HB2 -0.05 0.03 0.25 -0.04 1.87 2.07 1kfyA1 LYS 372 HB3 -0.11 0.02 0.28 -0.04 1.79 1.93 1kfyA1 LYS 372 HG2 0.15 0.04 0.06 -0.04 1.46 1.67 1kfyA1 LYS 372 HG3 -0.07 0.01 0.05 -0.04 1.46 1.41 1kfyA1 LYS 372 HD2 -0.08 -0.05 0.07 -0.04 1.69 1.60 1kfyA1 LYS 372 HD3 -0.02 0.00 0.07 -0.04 1.68 1.69 1kfyA1 LYS 372 HE2 0.05 0.05 0.03 -0.04 2.99 3.08 1kfyA1 LYS 372 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 1kfyA1 GLY 373 H -0.33 0.13 0.20 -0.55 8.43 7.89 1kfyA1 GLY 373 HA2 -0.01 0.06 0.43 -0.51 4.01 3.99 1kfyA1 GLY 373 HA3 -0.41 0.25 0.68 -0.51 4.01 4.02 1kfyA1 LEU 374 H -0.32 0.47 -0.44 -0.55 8.37 7.53 1kfyA1 LEU 374 HA -0.04 0.12 0.82 -0.75 4.35 4.50 1kfyA1 LEU 374 HB2 -0.15 -0.04 -0.02 -0.04 1.64 1.39 1kfyA1 LEU 374 HB3 -0.20 0.10 0.13 -0.04 1.64 1.62 1kfyA1 LEU 374 HG -0.11 -0.01 -0.27 -0.04 1.64 1.20 1kfyA1 LEU 374 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.82 1kfyA1 LEU 374 HD23 -0.11 -0.03 -0.04 -0.04 0.89 0.66 1kfyA1 PHE 375 H 0.20 0.79 0.50 -0.55 8.34 9.29 1kfyA1 PHE 375 HA -0.06 0.21 1.20 -0.75 4.62 5.21 1kfyA1 PHE 375 HB2 -0.04 -0.10 0.03 -0.04 3.15 3.00 1kfyA1 PHE 375 HB3 -0.04 0.01 0.02 -0.04 3.06 3.01 1kfyA1 PHE 375 HD2 -0.05 0.11 -0.26 -0.04 7.28 7.04 1kfyA1 PHE 375 HE2 -0.04 0.05 -0.12 -0.04 7.38 7.23 1kfyA1 PHE 375 HZ -0.03 0.03 -0.17 -0.04 7.32 7.11 1kfyA1 ALA 376 H 0.09 0.76 0.31 -0.55 8.40 9.02 1kfyA1 ALA 376 HA 0.02 0.21 0.88 -0.75 4.34 4.70 1kfyA1 ALA 376 HB3 -0.05 -0.00 -0.15 -0.04 1.41 1.16 1kfyA1 VAL 377 H 0.01 0.71 0.34 -0.55 8.24 8.75 1kfyA1 VAL 377 HA 0.01 0.14 0.74 -0.75 4.13 4.27 1kfyA1 VAL 377 HB 0.07 0.14 -0.19 -0.04 2.12 2.10 1kfyA1 VAL 377 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 1kfyA1 VAL 377 HG23 0.13 -0.01 -0.28 -0.04 0.95 0.75 1kfyA1 GLY 378 H 0.04 0.19 0.04 -0.55 8.43 8.16 1kfyA1 GLY 378 HA2 0.08 0.04 0.28 -0.51 4.01 3.90 1kfyA1 GLY 378 HA3 0.04 0.07 0.81 -0.51 4.01 4.42 1kfyA1 GLU 379 H 0.04 0.03 0.15 -0.55 8.60 8.28 1kfyA1 GLU 379 HA 0.00 0.26 0.40 -0.75 4.29 4.20 1kfyA1 GLU 379 HB2 0.10 -0.05 0.13 -0.04 2.09 2.23 1kfyA1 GLU 379 HB3 -0.04 -0.24 0.11 -0.04 1.99 1.78 1kfyA1 GLU 379 HG2 -0.31 0.13 0.10 -0.04 2.34 2.22 1kfyA1 GLU 379 HG3 -0.66 0.23 0.15 -0.04 2.34 2.02 1kfyA1 CYS 380 H -0.03 -0.09 -0.45 -0.55 8.50 7.37 1kfyA1 CYS 380 HA -0.09 0.29 0.38 -0.75 4.58 4.40 1kfyA1 CYS 380 HB2 -0.08 0.00 0.00 -0.04 2.97 2.86 1kfyA1 CYS 380 HB3 -0.06 -0.18 0.00 -0.04 2.97 2.69 1kfyA1 SER 381 H -0.05 0.12 -0.66 -0.55 8.46 7.32 1kfyA1 SER 381 HA -0.08 0.21 0.53 -0.75 4.49 4.40 1kfyA1 SER 381 HB2 -0.09 -0.00 -0.10 -0.04 3.95 3.72 1kfyA1 SER 381 HB3 -0.05 -0.11 -0.57 -0.04 3.93 3.16 1kfyA1 SER 382 H -0.11 0.22 -0.16 -0.55 8.46 7.86 1kfyA1 SER 382 HA -0.10 0.06 0.51 -0.75 4.49 4.20 1kfyA1 SER 382 HB2 -0.08 0.17 -0.27 -0.04 3.95 3.73 1kfyA1 SER 382 HB3 -0.12 0.12 -0.21 -0.04 3.93 3.68 1kfyA1 VAL 383 H -0.24 0.12 0.02 -0.55 8.24 7.59 1kfyA1 VAL 383 HA -0.21 0.25 0.44 -0.75 4.13 3.85 1kfyA1 VAL 383 HB -0.53 0.06 0.03 -0.04 2.12 1.64 1kfyA1 VAL 383 HG13 -0.43 0.00 0.04 -0.04 0.97 0.54 1kfyA1 VAL 383 HG23 -0.78 -0.03 -0.05 -0.04 0.95 0.04 1kfyA1 GLY 384 H -0.22 -0.07 -0.45 -0.55 8.43 7.15 1kfyA1 GLY 384 HA2 -0.14 0.09 0.24 -0.51 4.01 3.70 1kfyA1 GLY 384 HA3 -0.14 0.21 0.74 -0.51 4.01 4.31 1kfyA1 LEU 385 H -0.36 -0.02 0.03 -0.55 8.37 7.48 1kfyA1 LEU 385 HA -0.29 0.21 0.74 -0.75 4.35 4.26 1kfyA1 LEU 385 HB2 -0.57 0.03 -0.14 -0.04 1.64 0.92 1kfyA1 LEU 385 HB3 -0.93 -0.04 0.00 -0.04 1.64 0.63 1kfyA1 LEU 385 HG -0.86 0.02 -0.29 -0.04 1.64 0.48 1kfyA1 LEU 385 HD13 -0.42 0.02 -0.05 -0.04 0.93 0.43 1kfyA1 LEU 385 HD23 -1.16 -0.00 -0.09 -0.04 0.89 -0.40 1kfyA1 HIS 386 H -0.31 0.03 0.02 -0.55 8.41 7.59 1kfyA1 HIS 386 HA -0.12 0.23 0.68 -0.75 4.63 4.66 1kfyA1 HIS 386 HB2 -0.02 0.18 -0.05 -0.04 3.26 3.32 1kfyA1 HIS 386 HB3 -0.01 -0.05 -0.14 -0.04 3.20 2.95 1kfyA1 HIS 386 HD2 0.01 0.20 -0.02 -0.04 6.97 7.12 1kfyA1 HIS 386 HE1 -0.18 0.02 -0.27 -0.04 7.75 7.27 1kfyA1 GLY 387 H -0.08 -0.05 -0.27 -0.55 8.43 7.48 1kfyA1 GLY 387 HA2 -0.10 0.25 -0.00 -0.51 4.01 3.64 1kfyA1 GLY 387 HA3 -0.14 0.04 0.17 -0.51 4.01 3.56 1kfyA1 ALA 388 H -0.26 0.61 0.22 -0.55 8.40 8.41 1kfyA1 ALA 388 HA -1.36 0.12 0.62 -0.75 4.34 2.97 1kfyA1 ALA 388 HB3 -0.38 0.04 -0.07 -0.04 1.41 0.97 1kfyA1 ASN 389 H -0.10 0.44 -0.29 -0.55 8.53 8.03 1kfyA1 ASN 389 HA 0.04 -0.07 0.42 -0.75 4.76 4.39 1kfyA1 ASN 389 HB2 -0.01 -0.02 -0.16 -0.04 2.88 2.65 1kfyA1 ASN 389 HB3 -0.00 0.07 0.01 -0.04 2.79 2.84 1kfyA1 ASN 389 HD21 0.03 0.03 -0.18 -0.04 7.03 6.87 1kfyA1 ASN 389 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 1kfyA1 ARG 390 H 0.04 0.05 0.04 -0.55 8.46 8.04 1kfyA1 ARG 390 HA 0.06 0.09 0.42 -0.75 4.34 4.16 1kfyA1 ARG 390 HB2 -0.20 0.05 0.01 -0.04 1.90 1.71 1kfyA1 ARG 390 HB3 -0.19 -0.04 -0.01 -0.04 1.80 1.52 1kfyA1 ARG 390 HG2 -0.26 0.17 -0.26 -0.04 1.67 1.28 1kfyA1 ARG 390 HG3 -0.65 -0.02 -0.03 -0.04 1.67 0.93 1kfyA1 ARG 390 HD2 -0.80 -0.21 -0.06 -0.04 3.22 2.11 1kfyA1 ARG 390 HD3 -1.55 0.09 -0.09 -0.04 3.22 1.64 1kfyA1 LEU 391 H 0.08 0.09 0.14 -0.55 8.37 8.13 1kfyA1 LEU 391 HA 0.03 0.21 0.78 -0.75 4.35 4.61 1kfyA1 LEU 391 HB2 0.06 0.13 0.09 -0.04 1.64 1.88 1kfyA1 LEU 391 HB3 0.13 -0.12 0.04 -0.04 1.64 1.66 1kfyA1 LEU 391 HG 0.10 -0.01 -0.01 -0.04 1.64 1.67 1kfyA1 LEU 391 HD13 0.03 0.04 0.10 -0.04 0.93 1.06 1kfyA1 LEU 391 HD23 0.14 -0.00 -0.22 -0.04 0.89 0.76 1kfyA1 GLY 392 H 0.06 0.20 0.19 -0.55 8.43 8.33 1kfyA1 GLY 392 HA2 0.05 -0.02 0.44 -0.51 4.01 3.97 1kfyA1 GLY 392 HA3 0.14 -0.03 0.34 -0.51 4.01 3.94 1kfyA1 SER 393 H 0.01 0.09 0.21 -0.55 8.46 8.22 1kfyA1 SER 393 HA -0.02 0.10 0.40 -0.75 4.49 4.22 1kfyA1 SER 393 HB2 -0.04 -0.05 -0.33 -0.04 3.95 3.49 1kfyA1 SER 393 HB3 -0.16 -0.05 -0.34 -0.04 3.93 3.33 1kfyA1 ASN 394 H 0.04 0.41 -0.19 -0.55 8.53 8.24 1kfyA1 ASN 394 HA 0.33 0.15 0.69 -0.75 4.76 5.18 1kfyA1 ASN 394 HB2 0.14 0.36 0.01 -0.04 2.88 3.36 1kfyA1 ASN 394 HB3 0.21 -0.05 -0.04 -0.04 2.79 2.87 1kfyA1 ASN 394 HD21 0.34 0.06 -0.02 -0.04 7.03 7.36 1kfyA1 ASN 394 HD22 0.15 -0.01 -0.01 -0.04 7.74 7.82 1kfyA1 SER 395 H -0.07 0.06 0.02 -0.55 8.46 7.92 1kfyA1 SER 395 HA 0.03 0.17 0.41 -0.75 4.49 4.34 1kfyA1 SER 395 HB2 -0.59 0.11 0.05 -0.04 3.95 3.47 1kfyA1 SER 395 HB3 -0.17 -0.06 0.10 -0.04 3.93 3.76 1kfyA1 LEU 396 H 0.05 0.13 -0.09 -0.55 8.37 7.92 1kfyA1 LEU 396 HA 0.11 0.01 0.44 -0.75 4.35 4.16 1kfyA1 LEU 396 HB2 0.10 0.09 0.03 -0.04 1.64 1.82 1kfyA1 LEU 396 HB3 0.13 0.10 -0.10 -0.04 1.64 1.73 1kfyA1 LEU 396 HG 0.06 -0.11 0.04 -0.04 1.64 1.58 1kfyA1 LEU 396 HD13 0.09 0.09 -0.15 -0.04 0.93 0.92 1kfyA1 LEU 396 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 1kfyA1 ALA 397 H 0.15 0.13 -0.35 -0.55 8.40 7.78 1kfyA1 ALA 397 HA 0.07 0.10 0.30 -0.75 4.34 4.05 1kfyA1 ALA 397 HB3 0.19 0.06 0.09 -0.04 1.41 1.70 1kfyA1 GLU 398 H 0.30 0.36 -0.40 -0.55 8.60 8.31 1kfyA1 GLU 398 HA 0.57 0.02 0.33 -0.75 4.29 4.46 1kfyA1 GLU 398 HB2 0.07 0.03 0.07 -0.04 2.09 2.23 1kfyA1 GLU 398 HB3 0.20 0.20 0.19 -0.04 1.99 2.53 1kfyA1 GLU 398 HG2 0.19 -0.07 -0.48 -0.04 2.34 1.94 1kfyA1 GLU 398 HG3 0.31 -0.05 -0.05 -0.04 2.34 2.50 1kfyA1 LEU 399 H 0.18 0.42 -0.20 -0.55 8.37 8.22 1kfyA1 LEU 399 HA 0.15 -0.11 0.35 -0.75 4.35 3.99 1kfyA1 LEU 399 HB2 0.13 0.24 0.09 -0.04 1.64 2.05 1kfyA1 LEU 399 HB3 0.11 -0.17 -0.18 -0.04 1.64 1.36 1kfyA1 LEU 399 HG 0.13 0.32 0.15 -0.04 1.64 2.20 1kfyA1 LEU 399 HD13 0.10 -0.05 0.05 -0.04 0.93 0.99 1kfyA1 LEU 399 HD23 0.11 -0.08 0.04 -0.04 0.89 0.92 1kfyA1 VAL 400 H 0.13 0.38 -0.17 -0.55 8.24 8.02 1kfyA1 VAL 400 HA 0.10 0.09 0.60 -0.75 4.13 4.16 1kfyA1 VAL 400 HB 0.06 0.06 0.05 -0.04 2.12 2.25 1kfyA1 VAL 400 HG13 0.14 -0.00 -0.08 -0.04 0.97 0.98 1kfyA1 VAL 400 HG23 0.03 0.05 -0.05 -0.04 0.95 0.93 1kfyA1 VAL 401 H 0.11 0.49 -0.10 -0.55 8.24 8.18 1kfyA1 VAL 401 HA -0.10 0.14 0.45 -0.75 4.13 3.87 1kfyA1 VAL 401 HB 0.11 -0.07 0.10 -0.04 2.12 2.21 1kfyA1 VAL 401 HG13 -0.50 -0.00 -0.16 -0.04 0.97 0.27 1kfyA1 VAL 401 HG23 -0.15 0.08 -0.13 -0.04 0.95 0.70 1kfyA1 PHE 402 H 0.24 0.56 0.06 -0.55 8.34 8.64 1kfyA1 PHE 402 HA 0.10 0.14 0.69 -0.75 4.62 4.81 1kfyA1 PHE 402 HB2 0.06 0.03 0.05 -0.04 3.15 3.26 1kfyA1 PHE 402 HB3 0.04 -0.02 0.08 -0.04 3.06 3.12 1kfyA1 PHE 402 HD2 0.06 0.03 0.02 -0.04 7.28 7.35 1kfyA1 PHE 402 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 1kfyA1 PHE 402 HZ 0.20 0.07 -0.09 -0.04 7.32 7.46 1kfyA1 GLY 403 H 0.14 0.38 -0.36 -0.55 8.43 8.05 1kfyA1 GLY 403 HA2 0.09 -0.03 0.50 -0.51 4.01 4.06 1kfyA1 GLY 403 HA3 0.09 0.14 0.29 -0.51 4.01 4.01 1kfyA1 ARG 404 H 0.05 0.36 -0.31 -0.55 8.46 8.01 1kfyA1 ARG 404 HA 0.03 0.09 0.32 -0.75 4.34 4.03 1kfyA1 ARG 404 HB2 0.03 0.13 0.15 -0.04 1.90 2.17 1kfyA1 ARG 404 HB3 0.00 0.08 0.13 -0.04 1.80 1.98 1kfyA1 ARG 404 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1kfyA1 ARG 404 HG3 0.04 0.01 0.02 -0.04 1.67 1.71 1kfyA1 ARG 404 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1kfyA1 ARG 404 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1kfyA1 LEU 405 H 0.02 0.32 -0.21 -0.55 8.37 7.95 1kfyA1 LEU 405 HA -0.00 0.02 0.27 -0.75 4.35 3.89 1kfyA1 LEU 405 HB2 0.02 0.11 0.14 -0.04 1.64 1.86 1kfyA1 LEU 405 HB3 0.11 -0.01 0.09 -0.04 1.64 1.79 1kfyA1 LEU 405 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 1kfyA1 LEU 405 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 1kfyA1 LEU 405 HD23 -0.16 0.00 0.03 -0.04 0.89 0.72 1kfyA1 ALA 406 H 0.06 0.48 -0.28 -0.55 8.40 8.11 1kfyA1 ALA 406 HA -0.08 0.07 0.23 -0.75 4.34 3.80 1kfyA1 ALA 406 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 1kfyA1 GLY 407 H -0.05 0.50 -0.44 -0.55 8.43 7.91 1kfyA1 GLY 407 HA2 -0.13 -0.06 0.25 -0.51 4.01 3.56 1kfyA1 GLY 407 HA3 -0.07 0.11 0.31 -0.51 4.01 3.84 1kfyA1 GLU 408 H -0.06 0.58 -0.04 -0.55 8.60 8.53 1kfyA1 GLU 408 HA -0.06 0.05 0.39 -0.75 4.29 3.91 1kfyA1 GLU 408 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 1kfyA1 GLU 408 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 1kfyA1 GLU 408 HG2 -0.01 0.00 0.01 -0.04 2.34 2.29 1kfyA1 GLU 408 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 1kfyA1 GLN 409 H -0.11 0.65 -0.02 -0.55 8.47 8.45 1kfyA1 GLN 409 HA -0.05 -0.03 0.34 -0.75 4.36 3.87 1kfyA1 GLN 409 HB2 -0.20 0.14 0.03 -0.04 2.15 2.08 1kfyA1 GLN 409 HB3 0.08 -0.06 -0.04 -0.04 2.02 1.96 1kfyA1 GLN 409 HG2 -0.04 0.11 0.03 -0.04 2.40 2.46 1kfyA1 GLN 409 HG3 0.04 -0.03 0.02 -0.04 2.39 2.37 1kfyA1 GLN 409 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1kfyA1 GLN 409 HE22 0.05 -0.04 -0.00 -0.04 7.69 7.66 1kfyA1 ALA 410 H -0.46 0.59 -0.32 -0.55 8.40 7.67 1kfyA1 ALA 410 HA -0.61 0.01 0.38 -0.75 4.34 3.37 1kfyA1 ALA 410 HB3 -0.51 0.02 -0.06 -0.04 1.41 0.81 1kfyA1 THR 411 H -0.15 0.46 -0.29 -0.55 8.28 7.76 1kfyA1 THR 411 HA -0.05 -0.02 0.41 -0.75 4.39 3.97 1kfyA1 THR 411 HB -0.06 0.32 0.29 -0.04 4.32 4.83 1kfyA1 THR 411 HG23 -0.02 -0.03 -0.14 -0.04 1.22 0.98 1kfyA1 GLU 412 H -0.04 0.45 -0.07 -0.55 8.60 8.39 1kfyA1 GLU 412 HA 0.00 0.02 0.38 -0.75 4.29 3.94 1kfyA1 GLU 412 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 1kfyA1 GLU 412 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.90 1kfyA1 GLU 412 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1kfyA1 GLU 412 HG3 -0.01 0.07 0.02 -0.04 2.34 2.37 1kfyA1 ARG 413 H 0.04 0.61 -0.11 -0.55 8.46 8.44 1kfyA1 ARG 413 HA 0.10 -0.02 0.33 -0.75 4.34 3.99 1kfyA1 ARG 413 HB2 0.29 -0.02 0.12 -0.04 1.90 2.25 1kfyA1 ARG 413 HB3 0.22 0.09 0.13 -0.04 1.80 2.19 1kfyA1 ARG 413 HG2 0.20 -0.19 0.10 -0.04 1.67 1.74 1kfyA1 ARG 413 HG3 0.18 0.19 0.06 -0.04 1.67 2.06 1kfyA1 ARG 413 HD2 0.16 0.05 0.09 -0.04 3.22 3.48 1kfyA1 ARG 413 HD3 0.12 0.01 0.16 -0.04 3.22 3.47 1kfyA1 ALA 414 H 0.03 0.37 -0.56 -0.55 8.40 7.69 1kfyA1 ALA 414 HA 0.09 0.21 0.78 -0.75 4.34 4.66 1kfyA1 ALA 414 HB3 0.03 -0.00 0.01 -0.04 1.41 1.41 1kfyA1 ALA 415 H 0.03 0.41 -0.07 -0.55 8.40 8.22 1kfyA1 ALA 415 HA 0.01 0.06 0.62 -0.75 4.34 4.28 1kfyA1 ALA 415 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 1kfyA1 THR 416 H 0.03 0.39 -0.14 -0.55 8.28 8.02 1kfyA1 THR 416 HA 0.01 0.12 0.80 -0.75 4.39 4.57 1kfyA1 THR 416 HB 0.02 -0.05 0.16 -0.04 4.32 4.40 1kfyA1 THR 416 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1kfyA1 ALA 417 H 0.02 0.20 -0.56 -0.55 8.40 7.51 1kfyA1 ALA 417 HA 0.02 0.10 0.60 -0.75 4.34 4.31 1kfyA1 ALA 417 HB3 0.01 0.11 0.21 -0.04 1.41 1.70 1kfyA1 GLY 418 H -0.02 0.01 -0.17 -0.55 8.43 7.70 1kfyA1 GLY 418 HA2 -0.03 -0.06 0.31 -0.51 4.01 3.72 1kfyA1 GLY 418 HA3 -0.05 0.09 0.37 -0.51 4.01 3.91 1kfyA1 ASN 419 H -0.04 0.03 0.15 -0.55 8.53 8.12 1kfyA1 ASN 419 HA -0.06 0.27 0.87 -0.75 4.76 5.08 1kfyA1 ASN 419 HB2 -0.03 -0.04 0.06 -0.04 2.88 2.84 1kfyA1 ASN 419 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.82 1kfyA1 ASN 419 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 1kfyA1 ASN 419 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.68 1kfyA1 GLY 420 H -0.04 0.14 0.15 -0.55 8.43 8.13 1kfyA1 GLY 420 HA2 -0.04 0.24 0.90 -0.51 4.01 4.60 1kfyA1 GLY 420 HA3 -0.04 0.09 0.23 -0.51 4.01 3.78 1kfyA1 ASN 421 H -0.01 0.21 0.10 -0.55 8.53 8.28 1kfyA1 ASN 421 HA -0.01 0.09 0.49 -0.75 4.76 4.58 1kfyA1 ASN 421 HB2 -0.01 0.12 0.14 -0.04 2.88 3.09 1kfyA1 ASN 421 HB3 -0.00 -0.03 0.22 -0.04 2.79 2.94 1kfyA1 ASN 421 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1kfyA1 ASN 421 HD22 -0.00 0.08 0.03 -0.04 7.74 7.80 1kfyA1 GLU 422 H -0.01 0.32 0.31 -0.55 8.60 8.68 1kfyA1 GLU 422 HA -0.00 0.09 0.34 -0.75 4.29 3.96 1kfyA1 GLU 422 HB2 -0.01 0.11 0.17 -0.04 2.09 2.33 1kfyA1 GLU 422 HB3 -0.00 -0.06 0.15 -0.04 1.99 2.04 1kfyA1 GLU 422 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 1kfyA1 GLU 422 HG3 -0.00 -0.02 -0.25 -0.04 2.34 2.03 1kfyA1 ALA 423 H -0.00 0.12 -0.12 -0.55 8.40 7.85 1kfyA1 ALA 423 HA 0.00 0.11 0.38 -0.75 4.34 4.07 1kfyA1 ALA 423 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1kfyA1 ALA 424 H 0.00 0.15 -0.36 -0.55 8.40 7.65 1kfyA1 ALA 424 HA 0.01 0.09 0.49 -0.75 4.34 4.17 1kfyA1 ALA 424 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1kfyA1 ILE 425 H 0.01 0.55 0.02 -0.55 8.25 8.28 1kfyA1 ILE 425 HA 0.01 0.02 0.26 -0.75 4.18 3.72 1kfyA1 ILE 425 HB 0.00 0.04 0.07 -0.04 1.89 1.97 1kfyA1 ILE 425 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 1kfyA1 ILE 425 HG13 0.00 0.02 -0.06 -0.04 1.21 1.13 1kfyA1 ILE 425 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 1kfyA1 ILE 425 HD13 -0.00 0.00 -0.22 -0.04 0.88 0.62 1kfyA1 GLU 426 H 0.01 0.73 -0.22 -0.55 8.60 8.57 1kfyA1 GLU 426 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1kfyA1 GLU 426 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1kfyA1 GLU 426 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1kfyA1 GLU 426 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1kfyA1 GLU 426 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 1kfyA1 ALA 427 H 0.01 0.37 -0.33 -0.55 8.40 7.91 1kfyA1 ALA 427 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1kfyA1 ALA 427 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 1kfyA1 GLN 428 H 0.02 0.60 -0.25 -0.55 8.47 8.29 1kfyA1 GLN 428 HA 0.03 0.01 0.46 -0.75 4.36 4.11 1kfyA1 GLN 428 HB2 0.02 0.28 0.18 -0.04 2.15 2.59 1kfyA1 GLN 428 HB3 0.04 -0.07 0.00 -0.04 2.02 1.96 1kfyA1 GLN 428 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1kfyA1 GLN 428 HG3 0.03 -0.04 -0.08 -0.04 2.39 2.26 1kfyA1 GLN 428 HE21 0.06 -0.01 0.05 -0.04 6.97 7.03 1kfyA1 GLN 428 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 1kfyA1 ALA 429 H 0.02 0.46 -0.10 -0.55 8.40 8.23 1kfyA1 ALA 429 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 1kfyA1 ALA 429 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1kfyA1 ALA 430 H 0.02 0.45 -0.31 -0.55 8.40 8.01 1kfyA1 ALA 430 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1kfyA1 ALA 430 HB3 0.01 0.05 0.10 -0.04 1.41 1.54 1kfyA1 GLY 431 H 0.02 0.43 -0.32 -0.55 8.43 8.01 1kfyA1 GLY 431 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1kfyA1 GLY 431 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 1kfyA1 VAL 432 H 0.03 0.54 -0.05 -0.55 8.24 8.20 1kfyA1 VAL 432 HA 0.03 0.02 0.35 -0.75 4.13 3.79 1kfyA1 VAL 432 HB 0.03 0.12 0.11 -0.04 2.12 2.35 1kfyA1 VAL 432 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.80 1kfyA1 VAL 432 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 1kfyA1 GLU 433 H 0.02 0.56 -0.24 -0.55 8.60 8.39 1kfyA1 GLU 433 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 1kfyA1 GLU 433 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 1kfyA1 GLU 433 HB3 0.01 0.15 0.17 -0.04 1.99 2.28 1kfyA1 GLU 433 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.19 1kfyA1 GLU 433 HG3 0.01 -0.06 0.04 -0.04 2.34 2.28 1kfyA1 GLN 434 H 0.01 0.70 -0.03 -0.55 8.47 8.60 1kfyA1 GLN 434 HA -0.00 -0.02 0.38 -0.75 4.36 3.96 1kfyA1 GLN 434 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 1kfyA1 GLN 434 HB3 0.01 0.08 0.19 -0.04 2.02 2.25 1kfyA1 GLN 434 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.32 1kfyA1 GLN 434 HG3 0.00 -0.01 -0.21 -0.04 2.39 2.13 1kfyA1 GLN 434 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1kfyA1 GLN 434 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1kfyA1 ARG 435 H 0.01 0.74 -0.15 -0.55 8.46 8.51 1kfyA1 ARG 435 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1kfyA1 ARG 435 HB2 0.02 0.21 0.19 -0.04 1.90 2.27 1kfyA1 ARG 435 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 1kfyA1 ARG 435 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1kfyA1 ARG 435 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1kfyA1 ARG 435 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1kfyA1 ARG 435 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 1kfyA1 LEU 436 H 0.01 0.60 -0.13 -0.55 8.37 8.30 1kfyA1 LEU 436 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 1kfyA1 LEU 436 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 1kfyA1 LEU 436 HB3 -0.00 0.18 0.20 -0.04 1.64 1.98 1kfyA1 LEU 436 HG -0.04 0.01 -0.19 -0.04 1.64 1.38 1kfyA1 LEU 436 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.83 1kfyA1 LEU 436 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 1kfyA1 LYS 437 H -0.01 0.55 -0.15 -0.55 8.42 8.25 1kfyA1 LYS 437 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 1kfyA1 LYS 437 HB2 -0.01 0.18 0.20 -0.04 1.87 2.20 1kfyA1 LYS 437 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1kfyA1 LYS 437 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1kfyA1 LYS 437 HG3 -0.01 0.13 0.02 -0.04 1.46 1.56 1kfyA1 LYS 437 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1kfyA1 LYS 437 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1kfyA1 LYS 437 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1kfyA1 LYS 437 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1kfyA1 ASP 438 H -0.01 0.56 -0.11 -0.55 8.40 8.29 1kfyA1 ASP 438 HA -0.02 -0.03 0.35 -0.75 4.63 4.17 1kfyA1 ASP 438 HB2 -0.00 0.18 0.24 -0.04 2.71 3.08 1kfyA1 ASP 438 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1kfyA1 LEU 439 H -0.02 0.52 -0.13 -0.55 8.37 8.19 1kfyA1 LEU 439 HA -0.05 0.04 0.43 -0.75 4.35 4.02 1kfyA1 LEU 439 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.66 1kfyA1 LEU 439 HB3 -0.03 0.12 0.17 -0.04 1.64 1.86 1kfyA1 LEU 439 HG -0.09 0.00 -0.25 -0.04 1.64 1.27 1kfyA1 LEU 439 HD13 -0.09 -0.00 0.03 -0.04 0.93 0.83 1kfyA1 LEU 439 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 1kfyA1 VAL 440 H -0.04 0.52 -0.11 -0.55 8.24 8.05 1kfyA1 VAL 440 HA -0.07 -0.04 0.46 -0.75 4.13 3.72 1kfyA1 VAL 440 HB -0.04 0.08 0.23 -0.04 2.12 2.35 1kfyA1 VAL 440 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.81 1kfyA1 VAL 440 HG23 -0.06 0.09 0.06 -0.04 0.95 1.00 1kfyA1 ASN 441 H -0.04 0.68 -0.00 -0.55 8.53 8.63 1kfyA1 ASN 441 HA -0.03 0.01 0.50 -0.75 4.76 4.48 1kfyA1 ASN 441 HB2 -0.02 0.07 0.07 -0.04 2.88 2.95 1kfyA1 ASN 441 HB3 -0.02 -0.10 0.12 -0.04 2.79 2.74 1kfyA1 ASN 441 HD21 -0.02 -0.09 -0.01 -0.04 7.03 6.87 1kfyA1 ASN 441 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 1kfyA1 GLN 442 H -0.05 0.27 -0.60 -0.55 8.47 7.54 1kfyA1 GLN 442 HA -0.04 -0.08 0.45 -0.75 4.36 3.94 1kfyA1 GLN 442 HB2 -0.06 0.04 0.21 -0.04 2.15 2.30 1kfyA1 GLN 442 HB3 -0.09 0.15 0.24 -0.04 2.02 2.27 1kfyA1 GLN 442 HG2 -0.10 0.10 -0.17 -0.04 2.40 2.19 1kfyA1 GLN 442 HG3 -0.06 -0.02 0.11 -0.04 2.39 2.38 1kfyA1 GLN 442 HE21 -0.18 -0.07 0.11 -0.04 6.97 6.79 1kfyA1 GLN 442 HE22 -0.14 -0.04 -0.18 -0.04 7.69 7.29 1kfyA1 ASP 443 H -0.04 0.17 0.25 -0.55 8.40 8.24 1kfyA1 ASP 443 HA -0.04 0.10 0.80 -0.75 4.63 4.74 1kfyA1 ASP 443 HB2 -0.02 -0.15 0.10 -0.04 2.71 2.60 1kfyA1 ASP 443 HB3 -0.03 0.14 -0.09 -0.04 2.70 2.69 1kfyA1 GLY 444 H -0.02 -0.14 0.14 -0.55 8.43 7.86 1kfyA1 GLY 444 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1kfyA1 GLY 444 HA3 -0.03 0.23 0.51 -0.51 4.01 4.21 1kfyA1 GLY 445 H -0.02 -0.07 0.14 -0.55 8.43 7.93 1kfyA1 GLY 445 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1kfyA1 GLY 445 HA3 -0.01 0.07 0.39 -0.51 4.01 3.96 1kfyA1 GLU 446 H -0.02 0.41 -0.11 -0.55 8.60 8.33 1kfyA1 GLU 446 HA -0.01 0.08 0.74 -0.75 4.29 4.34 1kfyA1 GLU 446 HB2 -0.02 0.27 -0.27 -0.04 2.09 2.03 1kfyA1 GLU 446 HB3 -0.00 -0.08 -0.23 -0.04 1.99 1.64 1kfyA1 GLU 446 HG2 -0.01 0.09 -0.07 -0.04 2.34 2.30 1kfyA1 GLU 446 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 1kfyA1 ASN 447 H -0.01 0.17 0.14 -0.55 8.53 8.29 1kfyA1 ASN 447 HA 0.07 0.12 0.66 -0.75 4.76 4.85 1kfyA1 ASN 447 HB2 -0.01 0.13 0.11 -0.04 2.88 3.06 1kfyA1 ASN 447 HB3 -0.06 -0.03 0.19 -0.04 2.79 2.86 1kfyA1 ASN 447 HD21 -0.11 0.03 -0.00 -0.04 7.03 6.91 1kfyA1 ASN 447 HD22 -0.07 0.08 0.02 -0.04 7.74 7.72 1kfyA1 TRP 448 H 0.34 0.25 0.18 -0.55 7.97 8.19 1kfyA1 TRP 448 HA 0.01 0.15 0.30 -0.75 4.62 4.33 1kfyA1 TRP 448 HB2 0.06 0.08 0.06 -0.04 3.23 3.39 1kfyA1 TRP 448 HB3 -0.02 0.10 0.13 -0.04 3.23 3.39 1kfyA1 TRP 448 HD1 0.01 0.03 0.11 -0.04 7.22 7.32 1kfyA1 TRP 448 HE1 0.07 -0.00 0.02 -0.04 10.20 10.25 1kfyA1 TRP 448 HE3 0.09 0.03 -0.18 -0.04 7.59 7.50 1kfyA1 TRP 448 HZ2 0.28 -0.01 -0.03 -0.04 7.44 7.64 1kfyA1 TRP 448 HZ3 0.03 0.06 -0.08 -0.04 7.13 7.10 1kfyA1 TRP 448 HH2 -0.08 0.03 -0.04 -0.04 7.19 7.06 1kfyA1 ALA 449 H -1.13 0.08 -0.19 -0.55 8.40 6.62 1kfyA1 ALA 449 HA -1.34 0.09 0.36 -0.75 4.34 2.69 1kfyA1 ALA 449 HB3 -0.75 0.02 0.04 -0.04 1.41 0.68 1kfyA1 LYS 450 H -0.22 0.27 -0.24 -0.55 8.42 7.67 1kfyA1 LYS 450 HA -0.15 0.07 0.55 -0.75 4.32 4.04 1kfyA1 LYS 450 HB2 -0.07 0.09 0.08 -0.04 1.87 1.92 1kfyA1 LYS 450 HB3 -0.07 0.02 0.07 -0.04 1.79 1.77 1kfyA1 LYS 450 HG2 -0.11 -0.08 0.04 -0.04 1.46 1.27 1kfyA1 LYS 450 HG3 -0.06 0.04 0.04 -0.04 1.46 1.44 1kfyA1 LYS 450 HD2 -0.08 0.04 0.01 -0.04 1.69 1.62 1kfyA1 LYS 450 HD3 -0.14 -0.02 -0.14 -0.04 1.68 1.34 1kfyA1 LYS 450 HE2 -0.10 -0.06 -0.04 -0.04 2.99 2.75 1kfyA1 LYS 450 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.91 1kfyA1 ILE 451 H -0.08 0.36 -0.22 -0.55 8.25 7.75 1kfyA1 ILE 451 HA -0.01 0.05 0.52 -0.75 4.18 3.98 1kfyA1 ILE 451 HB 0.11 0.17 0.16 -0.04 1.89 2.29 1kfyA1 ILE 451 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.38 1kfyA1 ILE 451 HG13 0.02 0.04 -0.07 -0.04 1.21 1.17 1kfyA1 ILE 451 HG23 0.12 0.00 -0.10 -0.04 0.93 0.91 1kfyA1 ILE 451 HD13 0.12 0.02 -0.24 -0.04 0.88 0.74 1kfyA1 ARG 452 H -0.12 0.48 -0.05 -0.55 8.46 8.22 1kfyA1 ARG 452 HA -0.01 0.04 0.36 -0.75 4.34 3.98 1kfyA1 ARG 452 HB2 -0.17 -0.01 0.07 -0.04 1.90 1.75 1kfyA1 ARG 452 HB3 -0.36 0.15 0.21 -0.04 1.80 1.77 1kfyA1 ARG 452 HG2 -0.11 0.03 -0.23 -0.04 1.67 1.32 1kfyA1 ARG 452 HG3 0.02 0.01 -0.02 -0.04 1.67 1.65 1kfyA1 ARG 452 HD2 -0.08 0.02 -0.04 -0.04 3.22 3.08 1kfyA1 ARG 452 HD3 -0.45 -0.08 -0.02 -0.04 3.22 2.63 1kfyA1 ASP 453 H -0.18 0.54 -0.12 -0.55 8.40 8.09 1kfyA1 ASP 453 HA -0.13 0.03 0.30 -0.75 4.63 4.07 1kfyA1 ASP 453 HB2 -0.11 0.05 0.13 -0.04 2.71 2.74 1kfyA1 ASP 453 HB3 -0.10 -0.03 0.02 -0.04 2.70 2.54 1kfyA1 GLU 454 H -0.07 0.45 -0.27 -0.55 8.60 8.16 1kfyA1 GLU 454 HA -0.06 -0.03 0.40 -0.75 4.29 3.85 1kfyA1 GLU 454 HB2 -0.04 0.12 0.18 -0.04 2.09 2.31 1kfyA1 GLU 454 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 1kfyA1 GLU 454 HG2 -0.04 -0.07 0.04 -0.04 2.34 2.24 1kfyA1 GLU 454 HG3 -0.05 0.13 0.12 -0.04 2.34 2.50 1kfyA1 MET 455 H -0.05 0.72 -0.10 -0.55 8.47 8.49 1kfyA1 MET 455 HA -0.06 -0.04 0.42 -0.75 4.52 4.07 1kfyA1 MET 455 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 1kfyA1 MET 455 HB3 -0.05 0.17 0.20 -0.04 2.03 2.31 1kfyA1 MET 455 HG2 -0.11 0.16 -0.24 -0.04 2.63 2.40 1kfyA1 MET 455 HG3 -0.08 -0.08 -0.01 -0.04 2.56 2.34 1kfyA1 MET 455 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1kfyA1 GLY 456 H -0.10 0.58 -0.06 -0.55 8.43 8.31 1kfyA1 GLY 456 HA2 -0.17 0.36 0.38 -0.51 4.01 4.07 1kfyA1 GLY 456 HA3 -0.13 0.04 0.14 -0.51 4.01 3.55 1kfyA1 LEU 457 H -0.10 0.62 -0.14 -0.55 8.37 8.21 1kfyA1 LEU 457 HA -0.06 -0.06 0.38 -0.75 4.35 3.85 1kfyA1 LEU 457 HB2 -0.05 0.13 0.17 -0.04 1.64 1.84 1kfyA1 LEU 457 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 1kfyA1 LEU 457 HG -0.09 0.15 0.06 -0.04 1.64 1.71 1kfyA1 LEU 457 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1kfyA1 LEU 457 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 1kfyA1 ALA 458 H -0.08 0.64 -0.21 -0.55 8.40 8.21 1kfyA1 ALA 458 HA -0.04 -0.03 0.50 -0.75 4.34 4.02 1kfyA1 ALA 458 HB3 -0.07 0.03 0.16 -0.04 1.41 1.49 1kfyA1 MET 459 H -0.19 0.68 0.07 -0.55 8.47 8.49 1kfyA1 MET 459 HA -0.21 -0.03 0.39 -0.75 4.52 3.92 1kfyA1 MET 459 HB2 -0.71 0.08 0.08 -0.04 2.15 1.55 1kfyA1 MET 459 HB3 -1.52 -0.06 -0.08 -0.04 2.03 0.32 1kfyA1 MET 459 HG2 -0.28 0.22 0.02 -0.04 2.63 2.54 1kfyA1 MET 459 HG3 -0.48 -0.05 -0.15 -0.04 2.56 1.83 1kfyA1 MET 459 HE3 -0.16 -0.01 -0.01 -0.04 2.10 1.88 1kfyA1 GLU 460 H -0.08 0.46 -0.34 -0.55 8.60 8.10 1kfyA1 GLU 460 HA 0.33 0.04 0.44 -0.75 4.29 4.35 1kfyA1 GLU 460 HB2 0.08 -0.07 0.15 -0.04 2.09 2.21 1kfyA1 GLU 460 HB3 0.07 0.15 0.14 -0.04 1.99 2.30 1kfyA1 GLU 460 HG2 0.27 -0.03 0.02 -0.04 2.34 2.56 1kfyA1 GLU 460 HG3 0.18 0.02 -0.07 -0.04 2.34 2.43 1kfyA1 GLU 461 H 0.02 0.47 -0.04 -0.55 8.60 8.50 1kfyA1 GLU 461 HA 0.06 0.03 0.53 -0.75 4.29 4.16 1kfyA1 GLU 461 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 1kfyA1 GLU 461 HB3 0.01 0.05 0.21 -0.04 1.99 2.23 1kfyA1 GLU 461 HG2 0.04 -0.03 -0.15 -0.04 2.34 2.16 1kfyA1 GLU 461 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 1kfyA1 GLY 462 H 0.00 0.74 0.08 -0.55 8.43 8.70 1kfyA1 GLY 462 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1kfyA1 GLY 462 HA3 -0.00 0.03 0.24 -0.51 4.01 3.76 1kfyA1 CYS 463 H 0.05 0.38 -0.22 -0.55 8.50 8.16 1kfyA1 CYS 463 HA 0.06 0.14 0.86 -0.75 4.58 4.88 1kfyA1 CYS 463 HB2 0.10 0.13 0.20 -0.04 2.97 3.37 1kfyA1 CYS 463 HB3 0.19 -0.01 0.21 -0.04 2.97 3.31 1kfyA1 GLY 464 H 0.04 0.14 -0.42 -0.55 8.43 7.64 1kfyA1 GLY 464 HA2 0.10 0.17 0.73 -0.51 4.01 4.50 1kfyA1 GLY 464 HA3 -0.04 0.01 0.37 -0.51 4.01 3.84 1kfyA1 ILE 465 H -0.43 0.10 0.13 -0.55 8.25 7.50 1kfyA1 ILE 465 HA -0.48 0.12 0.46 -0.75 4.18 3.52 1kfyA1 ILE 465 HB -0.42 -0.02 0.08 -0.04 1.89 1.48 1kfyA1 ILE 465 HG12 -0.70 -0.03 -0.01 -0.04 1.49 0.72 1kfyA1 ILE 465 HG13 -0.89 -0.01 0.07 -0.04 1.21 0.33 1kfyA1 ILE 465 HG23 -0.63 0.00 -0.16 -0.04 0.93 0.09 1kfyA1 ILE 465 HD13 -0.22 0.00 -0.05 -0.04 0.88 0.57 1kfyA1 TYR 466 H -0.28 0.10 -0.14 -0.55 8.29 7.41 1kfyA1 TYR 466 HA -0.35 0.28 0.84 -0.75 4.56 4.59 1kfyA1 TYR 466 HB2 -1.04 -0.07 0.06 -0.04 3.06 1.97 1kfyA1 TYR 466 HB3 -0.62 -0.04 -0.11 -0.04 2.98 2.17 1kfyA1 TYR 466 HD2 -1.16 0.00 -0.10 -0.04 7.15 5.85 1kfyA1 TYR 466 HE2 -0.37 -0.00 -0.06 -0.04 6.85 6.38 1kfyA1 ARG 467 H -0.10 0.82 0.36 -0.55 8.46 8.99 1kfyA1 ARG 467 HA -0.03 0.20 1.20 -0.75 4.34 4.95 1kfyA1 ARG 467 HB2 -0.12 0.03 0.01 -0.04 1.90 1.78 1kfyA1 ARG 467 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.74 1kfyA1 ARG 467 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 1kfyA1 ARG 467 HG3 -0.09 -0.03 -0.46 -0.04 1.67 1.05 1kfyA1 ARG 467 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1kfyA1 ARG 467 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.18 1kfyA1 THR 468 H -0.00 0.28 0.28 -0.55 8.28 8.29 1kfyA1 THR 468 HA -0.02 0.13 0.98 -0.75 4.39 4.73 1kfyA1 THR 468 HB 0.01 -0.01 0.14 -0.04 4.32 4.43 1kfyA1 THR 468 HG23 0.02 0.04 -0.11 -0.04 1.22 1.12 1kfyA1 PRO 469 HA 0.00 0.15 0.52 -0.51 4.44 4.60 1kfyA1 PRO 469 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 1kfyA1 PRO 469 HB3 0.01 0.17 0.13 -0.04 2.02 2.28 1kfyA1 PRO 469 HG2 0.01 -0.05 0.14 -0.04 2.03 2.08 1kfyA1 PRO 469 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1kfyA1 PRO 469 HD2 -0.00 0.04 0.31 -0.04 3.68 3.98 1kfyA1 PRO 469 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1kfyA1 GLU 470 H 0.01 0.10 -0.16 -0.55 8.60 8.00 1kfyA1 GLU 470 HA 0.01 0.11 0.38 -0.75 4.29 4.04 1kfyA1 GLU 470 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 1kfyA1 GLU 470 HB3 0.03 -0.01 0.05 -0.04 1.99 2.01 1kfyA1 GLU 470 HG2 0.02 -0.00 -0.03 -0.04 2.34 2.28 1kfyA1 GLU 470 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1kfyA1 LEU 471 H 0.02 0.08 -0.11 -0.55 8.37 7.81 1kfyA1 LEU 471 HA 0.02 0.08 0.62 -0.75 4.35 4.32 1kfyA1 LEU 471 HB2 0.03 -0.01 0.19 -0.04 1.64 1.81 1kfyA1 LEU 471 HB3 0.03 0.10 -0.03 -0.04 1.64 1.69 1kfyA1 LEU 471 HG 0.05 -0.12 0.02 -0.04 1.64 1.54 1kfyA1 LEU 471 HD13 0.09 0.05 0.05 -0.04 0.93 1.07 1kfyA1 LEU 471 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1kfyA1 MET 472 H 0.00 0.58 0.04 -0.55 8.47 8.55 1kfyA1 MET 472 HA -0.02 0.09 0.46 -0.75 4.52 4.30 1kfyA1 MET 472 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.24 1kfyA1 MET 472 HB3 -0.03 -0.02 -0.02 -0.04 2.03 1.93 1kfyA1 MET 472 HG2 0.01 0.18 0.06 -0.04 2.63 2.83 1kfyA1 MET 472 HG3 0.00 -0.05 0.06 -0.04 2.56 2.54 1kfyA1 MET 472 HE3 0.02 -0.02 -0.33 -0.04 2.10 1.72 1kfyA1 GLN 473 H -0.01 0.57 -0.16 -0.55 8.47 8.32 1kfyA1 GLN 473 HA -0.05 0.01 0.41 -0.75 4.36 3.98 1kfyA1 GLN 473 HB2 -0.01 0.07 0.16 -0.04 2.15 2.33 1kfyA1 GLN 473 HB3 -0.00 0.11 0.18 -0.04 2.02 2.27 1kfyA1 GLN 473 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.34 1kfyA1 GLN 473 HG3 -0.01 -0.04 -0.18 -0.04 2.39 2.12 1kfyA1 GLN 473 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1kfyA1 GLN 473 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1kfyA1 LYS 474 H -0.01 0.43 -0.20 -0.55 8.42 8.08 1kfyA1 LYS 474 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1kfyA1 LYS 474 HB2 0.01 0.04 0.18 -0.04 1.87 2.05 1kfyA1 LYS 474 HB3 0.00 0.16 0.22 -0.04 1.79 2.13 1kfyA1 LYS 474 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.24 1kfyA1 LYS 474 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 1kfyA1 LYS 474 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1kfyA1 LYS 474 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1kfyA1 LYS 474 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1kfyA1 LYS 474 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1kfyA1 THR 475 H -0.03 0.51 -0.40 -0.55 8.28 7.81 1kfyA1 THR 475 HA -0.04 -0.00 0.48 -0.75 4.39 4.08 1kfyA1 THR 475 HB -0.05 0.20 0.16 -0.04 4.32 4.59 1kfyA1 THR 475 HG23 -0.07 -0.04 -0.21 -0.04 1.22 0.86 1kfyA1 ILE 476 H -0.08 0.64 0.05 -0.55 8.25 8.30 1kfyA1 ILE 476 HA -0.13 0.01 0.47 -0.75 4.18 3.77 1kfyA1 ILE 476 HB -0.13 0.11 0.17 -0.04 1.89 2.00 1kfyA1 ILE 476 HG12 -0.47 -0.07 -0.06 -0.04 1.49 0.85 1kfyA1 ILE 476 HG13 -0.19 0.14 -0.02 -0.04 1.21 1.10 1kfyA1 ILE 476 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.55 1kfyA1 ILE 476 HD13 -0.38 0.01 -0.16 -0.04 0.88 0.31 1kfyA1 ASP 477 H -0.04 0.64 -0.21 -0.55 8.40 8.25 1kfyA1 ASP 477 HA -0.00 0.01 0.40 -0.75 4.63 4.28 1kfyA1 ASP 477 HB2 -0.01 0.17 0.09 -0.04 2.71 2.92 1kfyA1 ASP 477 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63 1kfyA1 LYS 478 H -0.03 0.34 -0.36 -0.55 8.42 7.82 1kfyA1 LYS 478 HA -0.01 0.02 0.49 -0.75 4.32 4.07 1kfyA1 LYS 478 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 1kfyA1 LYS 478 HB3 -0.03 0.12 0.18 -0.04 1.79 2.02 1kfyA1 LYS 478 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.40 1kfyA1 LYS 478 HG3 -0.02 -0.07 -0.14 -0.04 1.46 1.19 1kfyA1 LYS 478 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1kfyA1 LYS 478 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1kfyA1 LYS 478 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 1kfyA1 LYS 478 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1kfyA1 LEU 479 H -0.03 0.65 -0.02 -0.55 8.37 8.42 1kfyA1 LEU 479 HA -0.02 0.01 0.42 -0.75 4.35 4.01 1kfyA1 LEU 479 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 1kfyA1 LEU 479 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 1kfyA1 LEU 479 HG -0.06 0.11 0.05 -0.04 1.64 1.70 1kfyA1 LEU 479 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.56 1kfyA1 LEU 479 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.78 1kfyA1 ALA 480 H -0.00 0.43 -0.36 -0.55 8.40 7.92 1kfyA1 ALA 480 HA 0.02 0.04 0.34 -0.75 4.34 3.99 1kfyA1 ALA 480 HB3 0.02 0.04 0.09 -0.04 1.41 1.53 1kfyA1 GLU 481 H 0.01 0.43 -0.18 -0.55 8.60 8.31 1kfyA1 GLU 481 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 1kfyA1 GLU 481 HB2 0.01 0.09 0.20 -0.04 2.09 2.34 1kfyA1 GLU 481 HB3 0.00 0.18 0.24 -0.04 1.99 2.38 1kfyA1 GLU 481 HG2 0.01 -0.05 -0.21 -0.04 2.34 2.05 1kfyA1 GLU 481 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 1kfyA1 LEU 482 H 0.01 0.75 -0.14 -0.55 8.37 8.45 1kfyA1 LEU 482 HA 0.04 -0.05 0.34 -0.75 4.35 3.93 1kfyA1 LEU 482 HB2 0.01 0.14 0.10 -0.04 1.64 1.84 1kfyA1 LEU 482 HB3 0.04 -0.07 0.07 -0.04 1.64 1.64 1kfyA1 LEU 482 HG -0.00 0.15 0.04 -0.04 1.64 1.79 1kfyA1 LEU 482 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1kfyA1 LEU 482 HD23 0.01 -0.04 0.01 -0.04 0.89 0.84 1kfyA1 GLN 483 H 0.03 0.41 -0.68 -0.55 8.47 7.69 1kfyA1 GLN 483 HA 0.07 0.04 0.54 -0.75 4.36 4.25 1kfyA1 GLN 483 HB2 0.03 0.24 0.20 -0.04 2.15 2.58 1kfyA1 GLN 483 HB3 0.03 -0.07 0.02 -0.04 2.02 1.96 1kfyA1 GLN 483 HG2 -0.00 0.22 0.01 -0.04 2.40 2.59 1kfyA1 GLN 483 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1kfyA1 GLN 483 HE21 -0.07 -0.06 -0.17 -0.04 6.97 6.63 1kfyA1 GLN 483 HE22 -0.02 0.03 -0.11 -0.04 7.69 7.54 1kfyA1 GLU 484 H 0.04 0.43 0.03 -0.55 8.60 8.56 1kfyA1 GLU 484 HA 0.05 0.03 0.41 -0.75 4.29 4.02 1kfyA1 GLU 484 HB2 0.03 0.01 0.16 -0.04 2.09 2.25 1kfyA1 GLU 484 HB3 0.03 0.14 0.20 -0.04 1.99 2.32 1kfyA1 GLU 484 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1kfyA1 GLU 484 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1kfyA1 ARG 485 H 0.06 0.45 -0.23 -0.55 8.46 8.19 1kfyA1 ARG 485 HA 0.03 0.05 0.31 -0.75 4.34 3.98 1kfyA1 ARG 485 HB2 0.06 0.06 0.06 -0.04 1.90 2.03 1kfyA1 ARG 485 HB3 0.04 -0.06 -0.11 -0.04 1.80 1.64 1kfyA1 ARG 485 HG2 0.02 -0.00 -0.04 -0.04 1.67 1.60 1kfyA1 ARG 485 HG3 0.02 0.06 -0.06 -0.04 1.67 1.65 1kfyA1 ARG 485 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 1kfyA1 ARG 485 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1kfyA1 PHE 486 H 0.20 0.34 -0.53 -0.55 8.34 7.80 1kfyA1 PHE 486 HA 0.03 -0.06 0.27 -0.75 4.62 4.11 1kfyA1 PHE 486 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 1kfyA1 PHE 486 HB3 0.01 0.18 0.13 -0.04 3.06 3.34 1kfyA1 PHE 486 HD2 0.03 0.01 -0.10 -0.04 7.28 7.17 1kfyA1 PHE 486 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1kfyA1 PHE 486 HZ -0.06 0.01 -0.02 -0.04 7.32 7.22 1kfyA1 LYS 487 H 0.10 0.38 -0.42 -0.55 8.42 7.92 1kfyA1 LYS 487 HA -0.05 0.05 0.46 -0.75 4.32 4.03 1kfyA1 LYS 487 HB2 0.03 0.19 0.09 -0.04 1.87 2.14 1kfyA1 LYS 487 HB3 0.01 -0.06 0.12 -0.04 1.79 1.83 1kfyA1 LYS 487 HG2 0.08 -0.05 0.03 -0.04 1.46 1.48 1kfyA1 LYS 487 HG3 0.15 0.08 0.03 -0.04 1.46 1.67 1kfyA1 LYS 487 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1kfyA1 LYS 487 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1kfyA1 LYS 487 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1kfyA1 LYS 487 HE3 0.06 0.02 -0.04 -0.04 2.99 2.98 1kfyA1 ARG 488 H -0.04 0.50 -0.59 -0.55 8.46 7.78 1kfyA1 ARG 488 HA -0.04 0.26 0.79 -0.75 4.34 4.59 1kfyA1 ARG 488 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 1kfyA1 ARG 488 HB3 -0.02 -0.10 0.16 -0.04 1.80 1.80 1kfyA1 ARG 488 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.65 1kfyA1 ARG 488 HG3 -0.01 0.09 -0.03 -0.04 1.67 1.67 1kfyA1 ARG 488 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 1kfyA1 ARG 488 HD3 0.01 0.15 -0.08 -0.04 3.22 3.26 1kfyA1 VAL 489 H -0.19 0.35 -0.40 -0.55 8.24 7.45 1kfyA1 VAL 489 HA -0.06 0.07 0.73 -0.75 4.13 4.11 1kfyA1 VAL 489 HB -0.45 0.34 0.13 -0.04 2.12 2.10 1kfyA1 VAL 489 HG13 -0.11 -0.04 -0.24 -0.04 0.97 0.54 1kfyA1 VAL 489 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.64 1kfyA1 ARG 490 H -0.02 0.28 0.18 -0.55 8.46 8.35 1kfyA1 ARG 490 HA -0.07 0.57 1.01 -0.75 4.34 5.10 1kfyA1 ARG 490 HB2 -0.03 -0.36 0.06 -0.04 1.90 1.53 1kfyA1 ARG 490 HB3 -0.02 -0.09 0.15 -0.04 1.80 1.81 1kfyA1 ARG 490 HG2 -0.04 0.10 -0.13 -0.04 1.67 1.55 1kfyA1 ARG 490 HG3 -0.03 0.19 0.17 -0.04 1.67 1.96 1kfyA1 ARG 490 HD2 -0.02 -0.10 0.04 -0.04 3.22 3.10 1kfyA1 ARG 490 HD3 -0.01 -0.10 -0.04 -0.04 3.22 3.03 1kfyA1 ILE 491 H -0.07 0.50 0.09 -0.55 8.25 8.22 1kfyA1 ILE 491 HA -0.06 -0.02 0.67 -0.75 4.18 4.02 1kfyA1 ILE 491 HB -0.10 0.19 0.24 -0.04 1.89 2.19 1kfyA1 ILE 491 HG12 -0.15 -0.09 -0.09 -0.04 1.49 1.12 1kfyA1 ILE 491 HG13 -0.13 0.18 -0.02 -0.04 1.21 1.20 1kfyA1 ILE 491 HG23 -0.15 -0.04 -0.10 -0.04 0.93 0.60 1kfyA1 ILE 491 HD13 -0.16 -0.02 -0.03 -0.04 0.88 0.64 1kfyA1 THR 492 H -0.01 0.29 0.06 -0.55 8.28 8.07 1kfyA1 THR 492 HA -0.02 0.12 0.19 -0.75 4.39 3.93 1kfyA1 THR 492 HB -0.00 0.00 0.12 -0.04 4.32 4.40 1kfyA1 THR 492 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1kfyA1 ASP 493 H -0.06 0.03 -0.55 -0.55 8.40 7.28 1kfyA1 ASP 493 HA -0.04 0.13 0.86 -0.75 4.63 4.84 1kfyA1 ASP 493 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.66 1kfyA1 ASP 493 HB3 -0.10 -0.08 0.12 -0.04 2.70 2.60 1kfyA1 THR 494 H -0.04 0.17 0.13 -0.55 8.28 8.00 1kfyA1 THR 494 HA -0.06 0.28 0.93 -0.75 4.39 4.79 1kfyA1 THR 494 HB -0.04 0.03 0.19 -0.04 4.32 4.46 1kfyA1 THR 494 HG23 -0.03 0.05 -0.08 -0.04 1.22 1.11 1kfyA1 SER 495 H -0.05 -0.07 -0.24 -0.55 8.46 7.55 1kfyA1 SER 495 HA -0.03 0.12 0.44 -0.75 4.49 4.27 1kfyA1 SER 495 HB2 -0.02 -0.16 0.16 -0.04 3.95 3.88 1kfyA1 SER 495 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1kfyA1 SER 496 H -0.02 -0.08 0.17 -0.55 8.46 7.98 1kfyA1 SER 496 HA -0.05 0.22 0.87 -0.75 4.49 4.78 1kfyA1 SER 496 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.85 1kfyA1 SER 496 HB3 -0.02 0.15 0.07 -0.04 3.93 4.09 1kfyA1 VAL 497 H -0.00 -0.10 0.12 -0.55 8.24 7.70 1kfyA1 VAL 497 HA 0.03 0.57 0.93 -0.75 4.13 4.91 1kfyA1 VAL 497 HB 0.03 -0.09 0.20 -0.04 2.12 2.22 1kfyA1 VAL 497 HG13 0.06 0.05 0.00 -0.04 0.97 1.04 1kfyA1 VAL 497 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1kfyA1 PHE 498 H 0.06 0.56 0.29 -0.55 8.34 8.69 1kfyA1 PHE 498 HA -0.07 0.13 0.29 -0.75 4.62 4.21 1kfyA1 PHE 498 HB2 -0.03 -0.02 -0.15 -0.04 3.15 2.91 1kfyA1 PHE 498 HB3 -0.04 0.03 0.25 -0.04 3.06 3.25 1kfyA1 PHE 498 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.10 1kfyA1 PHE 498 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1kfyA1 PHE 498 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1kfyA1 ASN 499 H -0.20 0.27 -0.23 -0.55 8.53 7.83 1kfyA1 ASN 499 HA -0.14 0.10 0.54 -0.75 4.76 4.51 1kfyA1 ASN 499 HB2 -0.12 0.07 -0.33 -0.04 2.88 2.45 1kfyA1 ASN 499 HB3 -0.20 0.04 0.07 -0.04 2.79 2.65 1kfyA1 ASN 499 HD21 -0.11 0.35 -0.21 -0.04 7.03 7.02 1kfyA1 ASN 499 HD22 -0.10 0.24 -0.30 -0.04 7.74 7.55 1kfyA1 THR 500 H -0.25 0.33 0.15 -0.55 8.28 7.96 1kfyA1 THR 500 HA -0.61 0.11 0.47 -0.75 4.39 3.60 1kfyA1 THR 500 HB -1.46 -0.01 0.04 -0.04 4.32 2.85 1kfyA1 THR 500 HG23 -0.08 0.06 -0.03 -0.04 1.22 1.13 1kfyA1 ASP 501 H -0.35 0.12 -0.07 -0.55 8.40 7.55 1kfyA1 ASP 501 HA -0.44 0.07 0.39 -0.75 4.63 3.90 1kfyA1 ASP 501 HB2 -0.15 0.01 0.12 -0.04 2.71 2.64 1kfyA1 ASP 501 HB3 -0.20 0.08 0.05 -0.04 2.70 2.59 1kfyA1 LEU 502 H -0.33 0.12 -0.33 -0.55 8.37 7.28 1kfyA1 LEU 502 HA -0.29 0.14 0.43 -0.75 4.35 3.89 1kfyA1 LEU 502 HB2 -0.21 0.12 0.07 -0.04 1.64 1.58 1kfyA1 LEU 502 HB3 -0.28 0.05 0.08 -0.04 1.64 1.44 1kfyA1 LEU 502 HG -0.27 -0.06 -0.26 -0.04 1.64 1.00 1kfyA1 LEU 502 HD13 -0.16 0.01 0.01 -0.04 0.93 0.74 1kfyA1 LEU 502 HD23 -0.16 0.03 -0.02 -0.04 0.89 0.70 1kfyA1 LEU 503 H -0.47 0.24 -0.18 -0.55 8.37 7.42 1kfyA1 LEU 503 HA -0.60 0.07 0.37 -0.75 4.35 3.44 1kfyA1 LEU 503 HB2 -0.43 0.02 0.13 -0.04 1.64 1.31 1kfyA1 LEU 503 HB3 -0.60 -0.05 0.02 -0.04 1.64 0.97 1kfyA1 LEU 503 HG -0.49 0.18 0.08 -0.04 1.64 1.37 1kfyA1 LEU 503 HD13 -0.43 -0.02 -0.05 -0.04 0.93 0.39 1kfyA1 LEU 503 HD23 -1.06 -0.00 -0.05 -0.04 0.89 -0.26 1kfyA1 TYR 504 H -0.52 0.86 -0.07 -0.55 8.29 8.01 1kfyA1 TYR 504 HA -0.28 -0.00 0.37 -0.75 4.56 3.89 1kfyA1 TYR 504 HB2 -1.29 0.06 0.07 -0.04 3.06 1.86 1kfyA1 TYR 504 HB3 -1.36 -0.03 -0.00 -0.04 2.98 1.55 1kfyA1 TYR 504 HD2 0.04 -0.07 -0.08 -0.04 7.15 6.99 1kfyA1 TYR 504 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 1kfyA1 THR 505 H -0.56 0.37 -0.44 -0.55 8.28 7.10 1kfyA1 THR 505 HA -0.18 -0.02 0.42 -0.75 4.39 3.85 1kfyA1 THR 505 HB -0.27 0.20 0.18 -0.04 4.32 4.40 1kfyA1 THR 505 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 1kfyA1 ILE 506 H -0.19 0.50 -0.08 -0.55 8.25 7.93 1kfyA1 ILE 506 HA 0.00 0.09 0.45 -0.75 4.18 3.97 1kfyA1 ILE 506 HB -0.16 0.02 0.16 -0.04 1.89 1.87 1kfyA1 ILE 506 HG12 -0.05 0.01 0.02 -0.04 1.49 1.43 1kfyA1 ILE 506 HG13 -0.15 0.14 0.05 -0.04 1.21 1.21 1kfyA1 ILE 506 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1kfyA1 ILE 506 HD13 -0.19 -0.02 -0.07 -0.04 0.88 0.55 1kfyA1 GLU 507 H 0.03 0.58 -0.06 -0.55 8.60 8.60 1kfyA1 GLU 507 HA 0.28 -0.08 0.31 -0.75 4.29 4.04 1kfyA1 GLU 507 HB2 0.08 0.20 0.17 -0.04 2.09 2.49 1kfyA1 GLU 507 HB3 0.12 -0.02 -0.06 -0.04 1.99 1.99 1kfyA1 GLU 507 HG2 0.23 -0.15 0.02 -0.04 2.34 2.40 1kfyA1 GLU 507 HG3 0.43 0.03 0.05 -0.04 2.34 2.81 1kfyA1 LEU 508 H 0.08 0.52 -0.38 -0.55 8.37 8.05 1kfyA1 LEU 508 HA 0.13 -0.03 0.32 -0.75 4.35 4.02 1kfyA1 LEU 508 HB2 0.50 -0.04 0.08 -0.04 1.64 2.14 1kfyA1 LEU 508 HB3 0.38 0.24 0.14 -0.04 1.64 2.35 1kfyA1 LEU 508 HG 0.20 0.04 -0.28 -0.04 1.64 1.56 1kfyA1 LEU 508 HD13 0.15 -0.03 -0.00 -0.04 0.93 1.01 1kfyA1 LEU 508 HD23 0.55 -0.02 -0.02 -0.04 0.89 1.36 1kfyA1 GLY 509 H -0.09 0.51 -0.27 -0.55 8.43 8.03 1kfyA1 GLY 509 HA2 -1.00 0.01 0.44 -0.51 4.01 2.95 1kfyA1 GLY 509 HA3 -0.57 0.07 0.35 -0.51 4.01 3.36 1kfyA1 HIS 510 H -0.22 0.39 -0.08 -0.55 8.41 7.96 1kfyA1 HIS 510 HA -0.07 -0.01 0.38 -0.75 4.63 4.17 1kfyA1 HIS 510 HB2 -0.01 0.18 0.06 -0.04 3.26 3.46 1kfyA1 HIS 510 HB3 -0.03 -0.03 -0.10 -0.04 3.20 3.00 1kfyA1 HIS 510 HD2 0.09 -0.10 -0.09 -0.04 6.97 6.82 1kfyA1 HIS 510 HE1 0.01 0.06 -0.11 -0.04 7.75 7.67 1kfyA1 GLY 511 H 0.04 0.49 -0.21 -0.55 8.43 8.21 1kfyA1 GLY 511 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 1kfyA1 GLY 511 HA3 0.01 0.07 0.27 -0.51 4.01 3.84 1kfyA1 LEU 512 H -0.09 0.58 -0.10 -0.55 8.37 8.21 1kfyA1 LEU 512 HA -0.06 -0.03 0.37 -0.75 4.35 3.89 1kfyA1 LEU 512 HB2 -0.22 0.20 0.18 -0.04 1.64 1.76 1kfyA1 LEU 512 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.46 1kfyA1 LEU 512 HG -0.06 0.08 0.08 -0.04 1.64 1.70 1kfyA1 LEU 512 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.66 1kfyA1 LEU 512 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1kfyA1 ASN 513 H -0.08 0.46 -0.25 -0.55 8.53 8.12 1kfyA1 ASN 513 HA -0.03 0.03 0.37 -0.75 4.76 4.38 1kfyA1 ASN 513 HB2 -0.00 0.10 0.16 -0.04 2.88 3.09 1kfyA1 ASN 513 HB3 -0.01 -0.06 -0.06 -0.04 2.79 2.61 1kfyA1 ASN 513 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 1kfyA1 ASN 513 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.68 1kfyA1 VAL 514 H -0.01 0.73 -0.01 -0.55 8.24 8.40 1kfyA1 VAL 514 HA -0.02 -0.02 0.44 -0.75 4.13 3.77 1kfyA1 VAL 514 HB -0.02 0.14 0.11 -0.04 2.12 2.32 1kfyA1 VAL 514 HG13 -0.03 -0.04 -0.16 -0.04 0.97 0.70 1kfyA1 VAL 514 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 1kfyA1 ALA 515 H -0.03 0.90 -0.15 -0.55 8.40 8.57 1kfyA1 ALA 515 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1kfyA1 ALA 515 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 1kfyA1 GLU 516 H -0.01 0.49 -0.30 -0.55 8.60 8.24 1kfyA1 GLU 516 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 1kfyA1 GLU 516 HB2 0.04 0.19 0.13 -0.04 2.09 2.41 1kfyA1 GLU 516 HB3 0.17 -0.08 0.02 -0.04 1.99 2.06 1kfyA1 GLU 516 HG2 0.03 -0.10 -0.00 -0.04 2.34 2.22 1kfyA1 GLU 516 HG3 -0.00 0.24 0.06 -0.04 2.34 2.59 1kfyA1 CYS 517 H 0.01 0.40 -0.28 -0.55 8.50 8.08 1kfyA1 CYS 517 HA 0.04 0.02 0.25 -0.75 4.58 4.14 1kfyA1 CYS 517 HB2 -0.01 0.17 0.08 -0.04 2.97 3.17 1kfyA1 CYS 517 HB3 -0.02 -0.10 -0.15 -0.04 2.97 2.67 1kfyA1 MET 518 H -0.00 0.46 -0.31 -0.55 8.47 8.08 1kfyA1 MET 518 HA -0.02 -0.07 0.09 -0.75 4.52 3.77 1kfyA1 MET 518 HB2 -0.01 0.15 0.13 -0.04 2.15 2.38 1kfyA1 MET 518 HB3 0.02 0.01 -0.06 -0.04 2.03 1.96 1kfyA1 MET 518 HG2 0.01 0.20 0.01 -0.04 2.63 2.81 1kfyA1 MET 518 HG3 -0.00 0.13 0.01 -0.04 2.56 2.65 1kfyA1 MET 518 HE3 0.02 -0.04 -0.19 -0.04 2.10 1.85 1kfyA1 ALA 519 H -0.03 0.62 -0.07 -0.55 8.40 8.37 1kfyA1 ALA 519 HA -0.05 0.03 0.38 -0.75 4.34 3.94 1kfyA1 ALA 519 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 1kfyA1 HIS 520 H 0.03 0.76 -0.06 -0.55 8.41 8.59 1kfyA1 HIS 520 HA -0.01 -0.01 0.43 -0.75 4.63 4.29 1kfyA1 HIS 520 HB2 -0.02 0.14 0.08 -0.04 3.26 3.42 1kfyA1 HIS 520 HB3 -0.01 -0.04 -0.08 -0.04 3.20 3.03 1kfyA1 HIS 520 HD2 -0.01 0.06 0.02 -0.04 6.97 6.99 1kfyA1 HIS 520 HE1 0.00 -0.04 0.00 -0.04 7.75 7.67 1kfyA1 SER 521 H 0.04 0.57 -0.37 -0.55 8.46 8.15 1kfyA1 SER 521 HA 0.01 -0.04 0.27 -0.75 4.49 3.98 1kfyA1 SER 521 HB2 -0.06 0.20 0.08 -0.04 3.95 4.13 1kfyA1 SER 521 HB3 -0.09 -0.20 -0.08 -0.04 3.93 3.52 1kfyA1 ALA 522 H -0.09 0.60 -0.17 -0.55 8.40 8.20 1kfyA1 ALA 522 HA -0.48 0.00 0.45 -0.75 4.34 3.56 1kfyA1 ALA 522 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1kfyA1 MET 523 H -0.03 0.64 -0.07 -0.55 8.47 8.45 1kfyA1 MET 523 HA 0.02 -0.03 0.31 -0.75 4.52 4.06 1kfyA1 MET 523 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.10 1kfyA1 MET 523 HB3 0.00 0.10 0.09 -0.04 2.03 2.19 1kfyA1 MET 523 HG2 -0.00 -0.05 -0.06 -0.04 2.63 2.48 1kfyA1 MET 523 HG3 0.03 0.02 -0.15 -0.04 2.56 2.42 1kfyA1 MET 523 HE3 0.02 -0.00 0.06 -0.04 2.10 2.13 1kfyA1 ALA 524 H 0.03 0.40 -0.45 -0.55 8.40 7.82 1kfyA1 ALA 524 HA 0.09 0.03 0.49 -0.75 4.34 4.20 1kfyA1 ALA 524 HB3 0.18 -0.00 0.03 -0.04 1.41 1.57 1kfyA1 ARG 525 H -0.08 0.34 -0.22 -0.55 8.46 7.95 1kfyA1 ARG 525 HA -0.35 -0.01 0.55 -0.75 4.34 3.77 1kfyA1 ARG 525 HB2 -0.21 -0.01 0.13 -0.04 1.90 1.76 1kfyA1 ARG 525 HB3 -0.51 0.11 0.26 -0.04 1.80 1.61 1kfyA1 ARG 525 HG2 -0.11 0.03 -0.08 -0.04 1.67 1.47 1kfyA1 ARG 525 HG3 -0.36 -0.02 -0.04 -0.04 1.67 1.21 1kfyA1 ARG 525 HD2 -0.44 -0.02 -0.01 -0.04 3.22 2.71 1kfyA1 ARG 525 HD3 0.14 -0.03 -0.06 -0.04 3.22 3.23 1kfyA1 LYS 526 H -0.63 0.30 0.15 -0.55 8.42 7.68 1kfyA1 LYS 526 HA -0.11 0.12 0.56 -0.75 4.32 4.13 1kfyA1 LYS 526 HB2 -0.01 -0.05 0.20 -0.04 1.87 1.97 1kfyA1 LYS 526 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.84 1kfyA1 LYS 526 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 1kfyA1 LYS 526 HG3 0.01 0.22 -0.09 -0.04 1.46 1.57 1kfyA1 LYS 526 HD2 0.11 -0.03 0.05 -0.04 1.69 1.79 1kfyA1 LYS 526 HD3 0.06 -0.06 0.02 -0.04 1.68 1.65 1kfyA1 LYS 526 HE2 0.05 -0.10 0.01 -0.04 2.99 2.92 1kfyA1 LYS 526 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1kfyA1 GLU 527 H -0.15 0.73 -0.24 -0.55 8.60 8.40 1kfyA1 GLU 527 HA -0.07 0.11 0.60 -0.75 4.29 4.16 1kfyA1 GLU 527 HB2 -0.00 -0.07 0.22 -0.04 2.09 2.20 1kfyA1 GLU 527 HB3 -0.23 0.01 -0.12 -0.04 1.99 1.61 1kfyA1 GLU 527 HG2 -0.37 -0.06 -0.23 -0.04 2.34 1.64 1kfyA1 GLU 527 HG3 0.04 0.06 -0.53 -0.04 2.34 1.87 1kfyA1 SER 528 H 0.00 0.51 0.10 -0.55 8.46 8.53 1kfyA1 SER 528 HA -0.07 0.33 1.03 -0.75 4.49 5.02 1kfyA1 SER 528 HB2 -0.00 -0.11 -0.30 -0.04 3.95 3.49 1kfyA1 SER 528 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 1kfyA1 ARG 529 H 0.16 0.73 0.20 -0.55 8.46 9.00 1kfyA1 ARG 529 HA 0.12 0.03 0.76 -0.75 4.34 4.50 1kfyA1 ARG 529 HB2 0.21 -0.02 -0.28 -0.04 1.90 1.77 1kfyA1 ARG 529 HB3 0.43 -0.04 0.03 -0.04 1.80 2.18 1kfyA1 ARG 529 HG2 0.11 -0.03 0.00 -0.04 1.67 1.71 1kfyA1 ARG 529 HG3 0.13 -0.03 0.06 -0.04 1.67 1.79 1kfyA1 ARG 529 HD2 0.19 0.00 -0.07 -0.04 3.22 3.31 1kfyA1 ARG 529 HD3 0.15 -0.06 -0.02 -0.04 3.22 3.25 1kfyA1 GLY 530 H 0.10 0.09 0.05 -0.55 8.43 8.12 1kfyA1 GLY 530 HA2 0.06 -0.02 0.28 -0.51 4.01 3.82 1kfyA1 GLY 530 HA3 0.07 0.06 0.21 -0.51 4.01 3.85 1kfyA1 ALA 531 H 0.22 0.74 0.39 -0.55 8.40 9.19 1kfyA1 ALA 531 HA 0.06 -0.04 0.41 -0.75 4.34 4.02 1kfyA1 ALA 531 HB3 0.21 -0.02 0.04 -0.04 1.41 1.61 1kfyA1 HIS 532 H 0.38 0.53 -0.16 -0.55 8.41 8.60 1kfyA1 HIS 532 HA -0.07 0.16 0.77 -0.75 4.63 4.74 1kfyA1 HIS 532 HB2 -0.38 -0.05 -0.03 -0.04 3.26 2.75 1kfyA1 HIS 532 HB3 0.01 -0.01 0.21 -0.04 3.20 3.37 1kfyA1 HIS 532 HD2 -0.11 -0.08 -0.00 -0.04 6.97 6.73 1kfyA1 HIS 532 HE1 -0.11 -0.05 -0.05 -0.04 7.75 7.49 1kfyA1 GLN 533 H -0.25 0.34 0.17 -0.55 8.47 8.18 1kfyA1 GLN 533 HA -0.18 0.09 0.96 -0.75 4.36 4.48 1kfyA1 GLN 533 HB2 -0.30 0.22 0.20 -0.04 2.15 2.23 1kfyA1 GLN 533 HB3 -0.07 -0.05 -0.03 -0.04 2.02 1.84 1kfyA1 GLN 533 HG2 -0.11 0.10 -0.44 -0.04 2.40 1.91 1kfyA1 GLN 533 HG3 -0.20 -0.08 -0.08 -0.04 2.39 2.00 1kfyA1 GLN 533 HE21 0.02 -0.10 -0.30 -0.04 6.97 6.55 1kfyA1 GLN 533 HE22 0.01 0.28 -0.47 -0.04 7.69 7.47 1kfyA1 ARG 534 H -0.16 0.26 0.10 -0.55 8.46 8.11 1kfyA1 ARG 534 HA -0.12 0.25 1.11 -0.75 4.34 4.82 1kfyA1 ARG 534 HB2 -0.12 0.05 -0.18 -0.04 1.90 1.61 1kfyA1 ARG 534 HB3 -0.08 -0.17 0.01 -0.04 1.80 1.52 1kfyA1 ARG 534 HG2 -0.19 -0.04 -0.16 -0.04 1.67 1.24 1kfyA1 ARG 534 HG3 -0.58 -0.01 -0.29 -0.04 1.67 0.75 1kfyA1 ARG 534 HD2 0.13 0.20 0.01 -0.04 3.22 3.52 1kfyA1 ARG 534 HD3 -0.04 0.07 0.09 -0.04 3.22 3.30 1kfyA1 LEU 535 H -0.07 0.47 0.26 -0.55 8.37 8.49 1kfyA1 LEU 535 HA -0.07 0.21 0.79 -0.75 4.35 4.53 1kfyA1 LEU 535 HB2 -0.07 -0.04 0.01 -0.04 1.64 1.51 1kfyA1 LEU 535 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 1kfyA1 LEU 535 HG -0.19 0.02 -0.19 -0.04 1.64 1.24 1kfyA1 LEU 535 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1kfyA1 LEU 535 HD23 -0.49 0.03 -0.18 -0.04 0.89 0.21 1kfyA1 ASP 536 H -0.03 0.10 0.07 -0.55 8.40 7.99 1kfyA1 ASP 536 HA -0.01 0.02 0.45 -0.75 4.63 4.33 1kfyA1 ASP 536 HB2 -0.00 0.07 0.07 -0.04 2.71 2.80 1kfyA1 ASP 536 HB3 -0.01 -0.08 0.17 -0.04 2.70 2.74 1kfyA1 GLU 537 H -0.00 0.09 0.19 -0.55 8.60 8.34 1kfyA1 GLU 537 HA 0.00 -0.01 0.45 -0.75 4.29 3.97 1kfyA1 GLU 537 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1kfyA1 GLU 537 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 1kfyA1 GLU 537 HG2 0.01 0.04 -0.24 -0.04 2.34 2.10 1kfyA1 GLU 537 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1kfyA1 GLY 538 H 0.01 0.09 0.20 -0.55 8.43 8.17 1kfyA1 GLY 538 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 1kfyA1 GLY 538 HA3 0.02 0.17 0.65 -0.51 4.01 4.34 1kfyA1 CYS 539 H -0.01 0.07 -0.05 -0.55 8.50 7.97 1kfyA1 CYS 539 HA -0.02 0.31 0.77 -0.75 4.58 4.89 1kfyA1 CYS 539 HB2 -0.03 0.17 -0.19 -0.04 2.97 2.87 1kfyA1 CYS 539 HB3 -0.06 0.00 -0.20 -0.04 2.97 2.67 1kfyA1 THR 540 H -0.01 -0.10 0.04 -0.55 8.28 7.66 1kfyA1 THR 540 HA -0.02 0.31 0.41 -0.75 4.39 4.33 1kfyA1 THR 540 HB 0.00 0.01 0.17 -0.04 4.32 4.46 1kfyA1 THR 540 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1kfyA1 GLU 541 H 0.00 0.06 -0.64 -0.55 8.60 7.47 1kfyA1 GLU 541 HA 0.02 0.24 0.96 -0.75 4.29 4.76 1kfyA1 GLU 541 HB2 0.02 -0.05 -0.10 -0.04 2.09 1.92 1kfyA1 GLU 541 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1kfyA1 GLU 541 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 1kfyA1 GLU 541 HG3 0.01 -0.06 -0.39 -0.04 2.34 1.87 1kfyA1 ARG 542 H 0.03 0.08 0.18 -0.55 8.46 8.20 1kfyA1 ARG 542 HA 0.06 0.23 0.68 -0.75 4.34 4.56 1kfyA1 ARG 542 HB2 0.05 0.04 0.20 -0.04 1.90 2.16 1kfyA1 ARG 542 HB3 0.03 -0.08 0.14 -0.04 1.80 1.85 1kfyA1 ARG 542 HG2 0.06 -0.09 -0.19 -0.04 1.67 1.41 1kfyA1 ARG 542 HG3 0.09 0.10 0.07 -0.04 1.67 1.90 1kfyA1 ARG 542 HD2 0.13 0.03 0.04 -0.04 3.22 3.37 1kfyA1 ARG 542 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 1kfyA1 ASP 543 H 0.09 0.26 0.11 -0.55 8.40 8.31 1kfyA1 ASP 543 HA 0.05 0.12 0.83 -0.75 4.63 4.88 1kfyA1 ASP 543 HB2 0.11 0.18 0.03 -0.04 2.71 2.99 1kfyA1 ASP 543 HB3 0.26 0.06 0.23 -0.04 2.70 3.21 1kfyA1 ASP 544 H 0.01 0.30 0.02 -0.55 8.40 8.18 1kfyA1 ASP 544 HA 0.02 0.14 0.50 -0.75 4.63 4.53 1kfyA1 ASP 544 HB2 -0.06 0.00 0.04 -0.04 2.71 2.66 1kfyA1 ASP 544 HB3 -0.06 0.06 0.17 -0.04 2.70 2.83 1kfyA1 VAL 545 H 0.01 -0.06 -0.38 -0.55 8.24 7.26 1kfyA1 VAL 545 HA -0.04 0.25 0.81 -0.75 4.13 4.40 1kfyA1 VAL 545 HB -0.01 -0.04 0.06 -0.04 2.12 2.08 1kfyA1 VAL 545 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.84 1kfyA1 VAL 545 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.87 1kfyA1 ASN 546 H -0.02 -0.05 -0.03 -0.55 8.53 7.89 1kfyA1 ASN 546 HA -0.23 0.27 0.95 -0.75 4.76 4.99 1kfyA1 ASN 546 HB2 -0.08 0.02 0.07 -0.04 2.88 2.84 1kfyA1 ASN 546 HB3 -0.46 0.06 0.05 -0.04 2.79 2.40 1kfyA1 ASN 546 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.94 1kfyA1 ASN 546 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1kfyA1 PHE 547 H 0.06 0.28 0.04 -0.55 8.34 8.17 1kfyA1 PHE 547 HA -0.12 0.26 0.93 -0.75 4.62 4.93 1kfyA1 PHE 547 HB2 -0.00 0.02 0.09 -0.04 3.15 3.22 1kfyA1 PHE 547 HB3 -0.00 -0.00 0.17 -0.04 3.06 3.18 1kfyA1 PHE 547 HD2 -0.10 -0.04 -0.04 -0.04 7.28 7.05 1kfyA1 PHE 547 HE2 -0.10 0.05 -0.01 -0.04 7.38 7.28 1kfyA1 PHE 547 HZ -0.03 0.04 0.06 -0.04 7.32 7.35 1kfyA1 LEU 548 H -0.01 0.12 -0.27 -0.55 8.37 7.65 1kfyA1 LEU 548 HA 0.04 0.13 0.61 -0.75 4.35 4.39 1kfyA1 LEU 548 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 1kfyA1 LEU 548 HB3 -0.02 0.05 0.15 -0.04 1.64 1.79 1kfyA1 LEU 548 HG 0.00 -0.05 0.10 -0.04 1.64 1.65 1kfyA1 LEU 548 HD13 0.08 0.02 0.05 -0.04 0.93 1.04 1kfyA1 LEU 548 HD23 0.00 -0.01 0.12 -0.04 0.89 0.97 1kfyA1 LYS 549 H 0.04 0.74 -0.34 -0.55 8.42 8.31 1kfyA1 LYS 549 HA -0.07 0.02 0.60 -0.75 4.32 4.11 1kfyA1 LYS 549 HB2 0.10 0.05 0.01 -0.04 1.87 1.99 1kfyA1 LYS 549 HB3 -0.02 -0.02 -0.18 -0.04 1.79 1.52 1kfyA1 LYS 549 HG2 -0.13 -0.21 -0.42 -0.04 1.46 0.66 1kfyA1 LYS 549 HG3 -0.12 0.02 -0.20 -0.04 1.46 1.12 1kfyA1 LYS 549 HD2 -0.17 -0.07 -0.13 -0.04 1.69 1.27 1kfyA1 LYS 549 HD3 -0.21 -0.01 -0.19 -0.04 1.68 1.23 1kfyA1 LYS 549 HE2 -0.80 0.38 0.18 -0.04 2.99 2.70 1kfyA1 LYS 549 HE3 -1.20 -0.06 -0.05 -0.04 2.99 1.64 1kfyA1 HIS 550 H 0.13 0.58 0.23 -0.55 8.41 8.80 1kfyA1 HIS 550 HA 0.17 0.13 0.69 -0.75 4.63 4.86 1kfyA1 HIS 550 HB2 0.09 -0.09 0.00 -0.04 3.26 3.22 1kfyA1 HIS 550 HB3 0.08 -0.01 -0.00 -0.04 3.20 3.22 1kfyA1 HIS 550 HD2 0.04 0.08 -0.28 -0.04 6.97 6.77 1kfyA1 HIS 550 HE1 -0.03 0.17 0.01 -0.04 7.75 7.85 1kfyA1 THR 551 H 0.31 0.06 0.25 -0.55 8.28 8.35 1kfyA1 THR 551 HA 0.24 0.28 0.87 -0.75 4.39 5.03 1kfyA1 THR 551 HB 0.13 -0.26 0.19 -0.04 4.32 4.34 1kfyA1 THR 551 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 1kfyA1 LEU 552 H -0.11 0.80 0.35 -0.55 8.37 8.86 1kfyA1 LEU 552 HA -0.09 0.13 0.82 -0.75 4.35 4.45 1kfyA1 LEU 552 HB2 0.08 -0.02 0.01 -0.04 1.64 1.67 1kfyA1 LEU 552 HB3 -0.13 0.01 -0.13 -0.04 1.64 1.36 1kfyA1 LEU 552 HG 0.07 -0.03 -0.40 -0.04 1.64 1.24 1kfyA1 LEU 552 HD13 0.05 -0.00 -0.19 -0.04 0.93 0.75 1kfyA1 LEU 552 HD23 -0.09 0.05 -0.17 -0.04 0.89 0.63 1kfyA1 ALA 553 H -0.16 0.50 0.10 -0.55 8.40 8.29 1kfyA1 ALA 553 HA 0.03 0.29 1.03 -0.75 4.34 4.94 1kfyA1 ALA 553 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 1kfyA1 PHE 554 H 0.29 0.79 0.27 -0.55 8.34 9.14 1kfyA1 PHE 554 HA -0.05 0.17 0.76 -0.75 4.62 4.75 1kfyA1 PHE 554 HB2 -0.06 -0.02 -0.03 -0.04 3.15 3.00 1kfyA1 PHE 554 HB3 -0.05 0.01 -0.10 -0.04 3.06 2.88 1kfyA1 PHE 554 HD2 -0.06 0.14 -0.19 -0.04 7.28 7.13 1kfyA1 PHE 554 HE2 -0.05 0.02 -0.12 -0.04 7.38 7.19 1kfyA1 PHE 554 HZ -0.04 -0.03 -0.10 -0.04 7.32 7.11 1kfyA1 ARG 555 H 0.10 0.33 0.08 -0.55 8.46 8.41 1kfyA1 ARG 555 HA 0.01 0.26 0.98 -0.75 4.34 4.83 1kfyA1 ARG 555 HB2 -0.00 -0.04 -0.18 -0.04 1.90 1.65 1kfyA1 ARG 555 HB3 0.00 0.07 0.05 -0.04 1.80 1.88 1kfyA1 ARG 555 HG2 -0.01 0.12 -0.30 -0.04 1.67 1.44 1kfyA1 ARG 555 HG3 -0.01 0.00 -0.28 -0.04 1.67 1.34 1kfyA1 ARG 555 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 1kfyA1 ARG 555 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.00 1kfyA1 ASP 556 H -0.01 0.53 0.18 -0.55 8.40 8.55 1kfyA1 ASP 556 HA -0.01 0.17 0.58 -0.75 4.63 4.62 1kfyA1 ASP 556 HB2 -0.03 -0.07 0.09 -0.04 2.71 2.66 1kfyA1 ASP 556 HB3 -0.03 -0.11 0.16 -0.04 2.70 2.68 1kfyA1 ALA 557 H -0.02 0.15 0.17 -0.55 8.40 8.15 1kfyA1 ALA 557 HA -0.02 0.19 0.38 -0.75 4.34 4.14 1kfyA1 ALA 557 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1kfyA1 ASP 558 H -0.02 -0.02 -0.34 -0.55 8.40 7.48 1kfyA1 ASP 558 HA -0.01 0.20 0.54 -0.75 4.63 4.60 1kfyA1 ASP 558 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1kfyA1 ASP 558 HB3 -0.01 0.01 0.04 -0.04 2.70 2.69 1kfyA1 GLY 559 H -0.02 0.43 -0.55 -0.55 8.43 7.75 1kfyA1 GLY 559 HA2 -0.01 0.08 0.19 -0.51 4.01 3.75 1kfyA1 GLY 559 HA3 -0.01 0.12 0.49 -0.51 4.01 4.10 1kfyA1 THR 560 H -0.02 -0.07 -0.28 -0.55 8.28 7.36 1kfyA1 THR 560 HA -0.05 0.22 0.74 -0.75 4.39 4.55 1kfyA1 THR 560 HB -0.07 0.03 -0.23 -0.04 4.32 4.02 1kfyA1 THR 560 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 1kfyA1 THR 561 H -0.16 0.18 0.13 -0.55 8.28 7.88 1kfyA1 THR 561 HA -0.06 0.35 0.89 -0.75 4.39 4.82 1kfyA1 THR 561 HB -0.44 -0.04 0.15 -0.04 4.32 3.95 1kfyA1 THR 561 HG23 -0.05 0.01 -0.25 -0.04 1.22 0.88 1kfyA1 ARG 562 H -0.02 0.39 0.23 -0.55 8.46 8.51 1kfyA1 ARG 562 HA -0.09 0.15 0.89 -0.75 4.34 4.54 1kfyA1 ARG 562 HB2 -0.08 -0.04 0.01 -0.04 1.90 1.75 1kfyA1 ARG 562 HB3 -0.09 0.07 -0.00 -0.04 1.80 1.73 1kfyA1 ARG 562 HG2 -0.08 0.04 -0.16 -0.04 1.67 1.43 1kfyA1 ARG 562 HG3 -0.07 -0.02 -0.25 -0.04 1.67 1.28 1kfyA1 ARG 562 HD2 -0.11 -0.02 -0.07 -0.04 3.22 2.99 1kfyA1 ARG 562 HD3 -0.09 0.04 -0.05 -0.04 3.22 3.07 1kfyA1 LEU 563 H -0.07 0.13 0.19 -0.55 8.37 8.08 1kfyA1 LEU 563 HA -0.01 0.37 1.16 -0.75 4.35 5.11 1kfyA1 LEU 563 HB2 -0.14 -0.03 0.07 -0.04 1.64 1.49 1kfyA1 LEU 563 HB3 -0.33 0.03 0.09 -0.04 1.64 1.39 1kfyA1 LEU 563 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 1kfyA1 LEU 563 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1kfyA1 LEU 563 HD23 -0.02 -0.00 -0.26 -0.04 0.89 0.56 1kfyA1 GLU 564 H -0.12 0.63 0.45 -0.55 8.60 9.01 1kfyA1 GLU 564 HA -0.11 0.12 0.61 -0.75 4.29 4.15 1kfyA1 GLU 564 HB2 0.28 -0.02 -0.05 -0.04 2.09 2.26 1kfyA1 GLU 564 HB3 0.09 0.01 0.01 -0.04 1.99 2.05 1kfyA1 GLU 564 HG2 -0.04 -0.01 0.11 -0.04 2.34 2.35 1kfyA1 GLU 564 HG3 -0.12 0.13 -0.08 -0.04 2.34 2.23 1kfyA1 TYR 565 H 0.11 0.21 0.18 -0.55 8.29 8.23 1kfyA1 TYR 565 HA 0.10 0.33 1.08 -0.75 4.56 5.32 1kfyA1 TYR 565 HB2 0.03 -0.06 0.04 -0.04 3.06 3.03 1kfyA1 TYR 565 HB3 0.05 0.06 0.00 -0.04 2.98 3.05 1kfyA1 TYR 565 HD2 0.08 0.13 -0.09 -0.04 7.15 7.22 1kfyA1 TYR 565 HE2 0.12 -0.02 -0.09 -0.04 6.85 6.82 1kfyA1 SER 566 H 0.26 0.37 0.23 -0.55 8.46 8.77 1kfyA1 SER 566 HA 0.12 0.19 0.89 -0.75 4.49 4.94 1kfyA1 SER 566 HB2 0.12 0.00 0.10 -0.04 3.95 4.13 1kfyA1 SER 566 HB3 0.11 0.02 -0.12 -0.04 3.93 3.90 1kfyA1 ASP 567 H 0.09 0.11 0.15 -0.55 8.40 8.20 1kfyA1 ASP 567 HA 0.03 0.22 0.68 -0.75 4.63 4.81 1kfyA1 ASP 567 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 1kfyA1 ASP 567 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 1kfyA1 VAL 568 H -0.01 0.31 0.17 -0.55 8.24 8.16 1kfyA1 VAL 568 HA 0.09 0.09 0.74 -0.75 4.13 4.29 1kfyA1 VAL 568 HB -0.01 0.04 0.04 -0.04 2.12 2.16 1kfyA1 VAL 568 HG13 -0.00 0.02 -0.37 -0.04 0.97 0.58 1kfyA1 VAL 568 HG23 -0.34 0.05 -0.19 -0.04 0.95 0.43 1kfyA1 LYS 569 H 0.10 0.11 0.11 -0.55 8.42 8.19 1kfyA1 LYS 569 HA 0.06 0.11 0.52 -0.75 4.32 4.25 1kfyA1 LYS 569 HB2 0.06 0.07 0.10 -0.04 1.87 2.06 1kfyA1 LYS 569 HB3 0.07 -0.18 0.19 -0.04 1.79 1.83 1kfyA1 LYS 569 HG2 0.06 -0.15 -0.08 -0.04 1.46 1.24 1kfyA1 LYS 569 HG3 0.07 0.07 -0.52 -0.04 1.46 1.04 1kfyA1 LYS 569 HD2 0.05 0.07 0.03 -0.04 1.69 1.80 1kfyA1 LYS 569 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1kfyA1 LYS 569 HE2 0.05 -0.11 -0.07 -0.04 2.99 2.82 1kfyA1 LYS 569 HE3 0.05 0.22 -0.03 -0.04 2.99 3.19 1kfyA1 ILE 570 H 0.07 0.22 0.26 -0.55 8.25 8.25 1kfyA1 ILE 570 HA 0.13 0.09 0.70 -0.75 4.18 4.35 1kfyA1 ILE 570 HB 0.08 0.02 0.06 -0.04 1.89 2.00 1kfyA1 ILE 570 HG12 0.08 0.17 0.03 -0.04 1.49 1.73 1kfyA1 ILE 570 HG13 0.08 0.01 0.04 -0.04 1.21 1.30 1kfyA1 ILE 570 HG23 0.14 0.03 -0.24 -0.04 0.93 0.82 1kfyA1 ILE 570 HD13 0.19 0.03 -0.03 -0.04 0.88 1.03 1kfyA1 THR 571 H 0.17 -0.03 0.05 -0.55 8.28 7.92 1kfyA1 THR 571 HA 0.08 0.32 0.98 -0.75 4.39 5.01 1kfyA1 THR 571 HB 0.05 0.05 -0.04 -0.04 4.32 4.35 1kfyA1 THR 571 HG23 0.09 0.01 -0.34 -0.04 1.22 0.94 1kfyA1 THR 572 H 0.18 0.02 0.15 -0.55 8.28 8.08 1kfyA1 THR 572 HA 0.09 0.31 0.98 -0.75 4.39 5.02 1kfyA1 THR 572 HB 0.06 0.04 0.13 -0.04 4.32 4.50 1kfyA1 THR 572 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 1kfyA1 LEU 573 H 0.26 -0.12 0.02 -0.55 8.37 7.98 1kfyA1 LEU 573 HA 0.27 0.32 0.96 -0.75 4.35 5.14 1kfyA1 LEU 573 HB2 0.43 -0.04 -0.07 -0.04 1.64 1.92 1kfyA1 LEU 573 HB3 0.28 -0.08 0.17 -0.04 1.64 1.98 1kfyA1 LEU 573 HG 0.58 0.07 -0.09 -0.04 1.64 2.15 1kfyA1 LEU 573 HD13 0.40 0.03 0.04 -0.04 0.93 1.36 1kfyA1 LEU 573 HD23 -0.13 -0.03 0.01 -0.04 0.89 0.71 1kfyA1 PRO 574 HA 0.13 0.11 0.50 -0.51 4.44 4.67 1kfyA1 PRO 574 HB2 0.00 0.08 -0.12 -0.04 2.28 2.21 1kfyA1 PRO 574 HB3 0.06 0.01 -0.01 -0.04 2.02 2.04 1kfyA1 PRO 574 HG2 0.06 -0.01 -0.02 -0.04 2.03 2.01 1kfyA1 PRO 574 HG3 0.06 0.05 -0.03 -0.04 2.03 2.07 1kfyA1 PRO 574 HD2 0.16 0.15 0.13 -0.04 3.68 4.08 1kfyA1 PRO 574 HD3 0.12 0.12 -0.21 -0.04 3.65 3.64 1kfyA1 PRO 575 HA -1.49 0.08 0.54 -0.51 4.44 3.06 1kfyA1 PRO 575 HB2 -0.52 0.02 0.08 -0.04 2.28 1.81 1kfyA1 PRO 575 HB3 -0.61 0.04 0.10 -0.04 2.02 1.50 1kfyA1 PRO 575 HG2 -0.17 0.02 0.21 -0.04 2.03 2.05 1kfyA1 PRO 575 HG3 -0.07 0.09 0.15 -0.04 2.03 2.15 1kfyA1 PRO 575 HD2 -0.05 0.07 0.14 -0.04 3.68 3.80 1kfyA1 PRO 575 HD3 0.05 0.11 0.23 -0.04 3.65 4.01 1kfyA1 ALA 576 H -0.52 0.27 0.12 -0.55 8.40 7.72 1kfyA1 ALA 576 HA -0.22 0.29 0.83 -0.75 4.34 4.48 1kfyA1 ALA 576 HB3 -0.10 0.02 -0.02 -0.04 1.41 1.27