============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. HIS 24 0.900 17.000 41.485 15.147 -99.200 -91.000 HIS 26 0.900 13.494 38.527 12.702 -99.200 -91.000 PHE 28 1.000 6.526 42.176 11.537 -99.200 -91.000 PHE 32 1.000 2.743 47.314 11.220 -99.200 -91.000 TRP 38 1.040 -1.169 35.525 18.700 -99.200 -91.000 TRP6 38 1.020 -2.898 34.755 20.120 -99.200 -91.000 TYR 46 0.840 12.384 29.935 17.202 -99.200 -91.000 HIS 47 0.900 14.632 29.485 12.166 -99.200 -91.000 TYR 48 0.840 16.592 29.212 16.858 -99.200 -91.000 TRP 56 1.040 15.901 13.264 17.646 -99.200 -91.000 TRP6 56 1.020 17.097 11.314 18.245 -99.200 -91.000 PHE 64 1.000 7.571 20.175 9.765 -99.200 -91.000 TRP 65 1.040 8.876 22.605 4.459 -99.200 -91.000 TRP6 65 1.020 8.749 23.935 6.413 -99.200 -91.000 TRP 77 1.040 3.889 17.379 23.084 -99.200 -91.000 TRP6 77 1.020 4.561 19.094 24.571 -99.200 -91.000 PHE 81 1.000 8.991 19.836 23.518 -99.200 -91.000 TYR 113 0.840 0.552 22.157 28.061 -99.200 -91.000 TYR 116 0.840 -3.122 30.906 28.369 -99.200 -91.000 PHE 117 1.000 -0.884 29.544 24.026 -99.200 -91.000 PHE 145 1.000 13.643 46.099 -0.727 -99.200 -91.000 TRP 153 1.040 5.659 49.691 7.434 -99.200 -91.000 TRP6 153 1.020 6.043 50.990 9.373 -99.200 -91.000 PHE 163 1.000 4.848 45.690 19.565 -99.200 -91.000 HIS 164 0.900 10.240 52.060 20.201 -99.200 -91.000 TYR 176 0.840 21.101 48.314 -7.036 -99.200 -91.000 HIS 181 0.900 15.672 44.869 -13.107 -99.200 -91.000 TRP 186 1.040 7.799 49.478 -5.043 -99.200 -91.000 TRP6 186 1.020 9.404 48.364 -3.709 -99.200 -91.000 TYR 188 0.840 11.785 55.176 -4.376 -99.200 -91.000 TRP 194 1.040 26.718 53.503 -7.441 -99.200 -91.000 TRP6 194 1.020 24.567 53.011 -6.596 -99.200 -91.000 PHE 205 1.000 13.835 51.654 -0.972 -99.200 -91.000 TRP 209 1.040 10.490 52.421 2.211 -99.200 -91.000 TRP6 209 1.020 8.456 51.618 3.105 -99.200 -91.000 TYR 217 0.840 18.382 48.675 14.759 -99.200 -91.000 PHE 226 1.000 30.409 43.813 5.288 -99.200 -91.000 PHE 228 1.000 32.575 50.006 3.031 -99.200 -91.000 HIS 249 0.900 17.850 61.595 7.302 -99.200 -91.000 PHE 253 1.000 24.778 49.466 7.844 -99.200 -91.000 HIS 264 0.900 18.635 20.608 4.032 -99.200 -91.000 PHE 273 1.000 27.497 25.968 8.422 -99.200 -91.000 HIS 284 0.900 37.694 51.313 5.012 -99.200 -91.000 TYR 289 0.840 32.653 55.699 5.736 -99.200 -91.000 PHE 294 1.000 29.573 52.157 11.175 -99.200 -91.000 HIS 305 0.900 39.502 37.999 22.650 -99.200 -91.000 PHE 314 1.000 38.027 51.963 15.483 -99.200 -91.000 PHE 320 1.000 22.836 43.909 17.756 -99.200 -91.000 TRP 323 1.040 21.713 36.929 14.897 -99.200 -91.000 TRP6 323 1.020 22.977 37.202 12.912 -99.200 -91.000 TRP 324 1.040 20.221 31.576 13.771 -99.200 -91.000 TRP6 324 1.020 20.202 32.523 11.601 -99.200 -91.000 PHE 325 1.000 22.865 28.831 13.596 -99.200 -91.000 PHE 347 1.000 28.369 43.877 27.690 -99.200 -91.000 HIS 351 0.900 19.692 39.916 19.420 -99.200 -91.000 TYR 362 0.840 12.889 30.519 24.442 -99.200 -91.000 TRP 364 1.040 13.927 39.596 26.666 -99.200 -91.000 TRP6 364 1.020 16.086 40.566 26.630 -99.200 -91.000 HIS 365 0.900 13.311 32.251 33.688 -99.200 -91.000 HIS 366 0.900 15.387 29.520 28.700 -99.200 -91.000 TYR 379 0.840 27.303 44.770 40.294 -99.200 -91.000 TRP 387 1.040 33.185 49.997 44.209 -99.200 -91.000 TRP6 387 1.020 34.291 52.049 43.815 -99.200 -91.000 PHE 402 1.000 19.227 42.834 31.324 -99.200 -91.000 PHE 406 1.000 18.193 50.215 20.749 -99.200 -91.000 TRP 407 1.040 15.541 52.980 24.547 -99.200 -91.000 TRP6 407 1.020 14.417 53.082 22.470 -99.200 -91.000 PHE 409 1.000 25.780 53.213 19.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hkaA1 ILE 3 HA -0.01 -0.15 0.19 -0.75 4.18 3.46 3hkaA1 ILE 3 HB -0.02 0.12 0.07 -0.04 1.89 2.02 3hkaA1 ILE 3 HG12 -0.05 -0.00 -0.07 -0.04 1.49 1.33 3hkaA1 ILE 3 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.07 3hkaA1 ILE 3 HG23 -0.00 -0.05 -0.14 -0.04 0.93 0.70 3hkaA1 ILE 3 HD13 -0.04 0.06 0.04 -0.04 0.88 0.89 3hkaA1 ASN 4 H 0.00 0.01 0.04 -0.55 8.53 8.03 3hkaA1 ASN 4 HA 0.02 0.20 0.57 -0.75 4.76 4.79 3hkaA1 ASN 4 HB2 0.01 -0.00 0.20 -0.04 2.88 3.04 3hkaA1 ASN 4 HB3 -0.00 0.17 -0.08 -0.04 2.79 2.84 3hkaA1 ASN 4 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 3hkaA1 ASN 4 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.72 3hkaA1 SER 5 H 0.02 0.28 0.07 -0.55 8.46 8.28 3hkaA1 SER 5 HA 0.02 0.19 0.56 -0.75 4.49 4.50 3hkaA1 SER 5 HB2 0.01 0.29 -0.01 -0.04 3.95 4.20 3hkaA1 SER 5 HB3 0.01 -0.12 0.02 -0.04 3.93 3.79 3hkaA1 ARG 6 H 0.03 0.26 0.15 -0.55 8.46 8.35 3hkaA1 ARG 6 HA 0.04 0.14 0.44 -0.75 4.34 4.21 3hkaA1 ARG 6 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 3hkaA1 ARG 6 HB3 0.03 -0.00 0.08 -0.04 1.80 1.87 3hkaA1 ARG 6 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.59 3hkaA1 ARG 6 HG3 0.05 0.05 0.05 -0.04 1.67 1.79 3hkaA1 ARG 6 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 3hkaA1 ARG 6 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 3hkaA1 GLU 7 H 0.02 0.08 -0.12 -0.55 8.60 8.04 3hkaA1 GLU 7 HA 0.02 0.13 0.40 -0.75 4.29 4.09 3hkaA1 GLU 7 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 3hkaA1 GLU 7 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 3hkaA1 GLU 7 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3hkaA1 GLU 7 HG3 0.02 -0.06 0.07 -0.04 2.34 2.33 3hkaA1 VAL 8 H 0.02 0.04 -0.20 -0.55 8.24 7.54 3hkaA1 VAL 8 HA 0.01 0.09 0.41 -0.75 4.13 3.88 3hkaA1 VAL 8 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 3hkaA1 VAL 8 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 3hkaA1 VAL 8 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 3hkaA1 LEU 9 H 0.02 0.56 -0.14 -0.55 8.37 8.26 3hkaA1 LEU 9 HA -0.00 0.03 0.37 -0.75 4.35 3.98 3hkaA1 LEU 9 HB2 0.03 -0.01 0.05 -0.04 1.64 1.68 3hkaA1 LEU 9 HB3 0.05 0.06 0.18 -0.04 1.64 1.89 3hkaA1 LEU 9 HG 0.08 -0.01 -0.22 -0.04 1.64 1.45 3hkaA1 LEU 9 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 3hkaA1 LEU 9 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 3hkaA1 ALA 10 H 0.03 0.61 -0.18 -0.55 8.40 8.32 3hkaA1 ALA 10 HA 0.06 0.00 0.38 -0.75 4.34 4.03 3hkaA1 ALA 10 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 3hkaA1 GLU 11 H 0.02 0.41 -0.12 -0.55 8.60 8.37 3hkaA1 GLU 11 HA 0.02 0.04 0.46 -0.75 4.29 4.05 3hkaA1 GLU 11 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 3hkaA1 GLU 11 HB3 0.01 0.00 0.12 -0.04 1.99 2.09 3hkaA1 GLU 11 HG2 0.01 0.08 0.20 -0.04 2.34 2.59 3hkaA1 GLU 11 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 3hkaA1 LYS 12 H 0.01 0.49 -0.12 -0.55 8.42 8.24 3hkaA1 LYS 12 HA -0.00 0.01 0.41 -0.75 4.32 3.98 3hkaA1 LYS 12 HB2 -0.02 0.13 0.16 -0.04 1.87 2.09 3hkaA1 LYS 12 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.66 3hkaA1 LYS 12 HG2 -0.01 0.20 0.09 -0.04 1.46 1.71 3hkaA1 LYS 12 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.34 3hkaA1 LYS 12 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 3hkaA1 LYS 12 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 3hkaA1 LYS 12 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3hkaA1 LYS 12 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 3hkaA1 VAL 13 H 0.02 0.64 -0.10 -0.55 8.24 8.24 3hkaA1 VAL 13 HA 0.05 0.02 0.46 -0.75 4.13 3.90 3hkaA1 VAL 13 HB 0.09 0.07 0.13 -0.04 2.12 2.37 3hkaA1 VAL 13 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.98 3hkaA1 VAL 13 HG23 0.12 0.02 -0.05 -0.04 0.95 1.00 3hkaA1 LYS 14 H 0.04 0.64 -0.00 -0.55 8.42 8.54 3hkaA1 LYS 14 HA 0.03 0.01 0.42 -0.75 4.32 4.03 3hkaA1 LYS 14 HB2 0.02 0.05 0.17 -0.04 1.87 2.07 3hkaA1 LYS 14 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3hkaA1 LYS 14 HG2 0.04 -0.05 0.03 -0.04 1.46 1.43 3hkaA1 LYS 14 HG3 0.04 0.23 0.13 -0.04 1.46 1.82 3hkaA1 LYS 14 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.56 3hkaA1 LYS 14 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3hkaA1 LYS 14 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3hkaA1 LYS 14 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 3hkaA1 ASN 15 H 0.01 0.57 -0.19 -0.55 8.53 8.38 3hkaA1 ASN 15 HA -0.01 0.02 0.41 -0.75 4.76 4.44 3hkaA1 ASN 15 HB2 -0.00 0.08 0.12 -0.04 2.88 3.03 3hkaA1 ASN 15 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.70 3hkaA1 ASN 15 HD21 0.00 -0.11 -0.04 -0.04 7.03 6.85 3hkaA1 ASN 15 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.57 3hkaA1 ALA 16 H 0.01 0.45 -0.17 -0.55 8.40 8.14 3hkaA1 ALA 16 HA -0.01 0.01 0.40 -0.75 4.34 3.99 3hkaA1 ALA 16 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3hkaA1 VAL 17 H 0.01 0.54 -0.15 -0.55 8.24 8.09 3hkaA1 VAL 17 HA -0.11 0.03 0.39 -0.75 4.13 3.69 3hkaA1 VAL 17 HB 0.00 0.06 0.17 -0.04 2.12 2.31 3hkaA1 VAL 17 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 3hkaA1 VAL 17 HG23 0.15 -0.00 0.02 -0.04 0.95 1.08 3hkaA1 ASN 18 H -0.05 0.59 -0.03 -0.55 8.53 8.49 3hkaA1 ASN 18 HA -0.11 0.02 0.39 -0.75 4.76 4.31 3hkaA1 ASN 18 HB2 -0.03 0.01 0.16 -0.04 2.88 2.98 3hkaA1 ASN 18 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.67 3hkaA1 ASN 18 HD21 -0.02 -0.11 -0.04 -0.04 7.03 6.82 3hkaA1 ASN 18 HD22 -0.01 -0.06 -0.08 -0.04 7.74 7.55 3hkaA1 ASN 19 H -0.06 0.55 -0.17 -0.55 8.53 8.31 3hkaA1 ASN 19 HA -0.06 0.07 0.48 -0.75 4.76 4.49 3hkaA1 ASN 19 HB2 -0.03 0.05 0.06 -0.04 2.88 2.91 3hkaA1 ASN 19 HB3 -0.03 -0.10 0.11 -0.04 2.79 2.73 3hkaA1 ASN 19 HD21 -0.01 -0.14 -0.00 -0.04 7.03 6.84 3hkaA1 ASN 19 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 3hkaA1 GLN 20 H -0.13 0.30 -0.51 -0.55 8.47 7.58 3hkaA1 GLN 20 HA -0.06 0.00 0.59 -0.75 4.36 4.13 3hkaA1 GLN 20 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.09 3hkaA1 GLN 20 HB3 -0.24 0.10 0.16 -0.04 2.02 2.00 3hkaA1 GLN 20 HG2 0.08 -0.07 -0.23 -0.04 2.40 2.14 3hkaA1 GLN 20 HG3 -0.07 0.10 -0.37 -0.04 2.39 2.00 3hkaA1 GLN 20 HE21 0.02 -0.17 0.04 -0.04 6.97 6.82 3hkaA1 GLN 20 HE22 0.01 0.59 -0.01 -0.04 7.69 8.23 3hkaA1 PRO 21 HA -0.14 0.25 0.49 -0.51 4.44 4.54 3hkaA1 PRO 21 HB2 -0.04 -0.07 0.06 -0.04 2.28 2.19 3hkaA1 PRO 21 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 3hkaA1 PRO 21 HG2 -0.04 -0.07 0.09 -0.04 2.03 1.97 3hkaA1 PRO 21 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 3hkaA1 PRO 21 HD2 -0.03 -0.03 0.24 -0.04 3.68 3.81 3hkaA1 PRO 21 HD3 -0.05 0.39 0.44 -0.04 3.65 4.39 3hkaA1 VAL 22 H -0.26 0.63 0.56 -0.55 8.24 8.62 3hkaA1 VAL 22 HA -0.21 0.29 0.94 -0.75 4.13 4.39 3hkaA1 VAL 22 HB -0.80 -0.07 0.17 -0.04 2.12 1.37 3hkaA1 VAL 22 HG13 -1.55 -0.05 -0.20 -0.04 0.97 -0.87 3hkaA1 VAL 22 HG23 -0.67 0.06 0.06 -0.04 0.95 0.36 3hkaA1 THR 23 H -0.11 0.77 0.41 -0.55 8.28 8.80 3hkaA1 THR 23 HA 0.00 0.09 0.96 -0.75 4.39 4.69 3hkaA1 THR 23 HB 0.01 0.10 0.36 -0.04 4.32 4.75 3hkaA1 THR 23 HG23 -0.31 -0.04 -0.21 -0.04 1.22 0.62 3hkaA1 ASP 24 H -0.10 0.76 0.24 -0.55 8.40 8.75 3hkaA1 ASP 24 HA 0.22 0.11 0.72 -0.75 4.63 4.92 3hkaA1 ASP 24 HB2 0.08 0.14 0.12 -0.04 2.71 3.01 3hkaA1 ASP 24 HB3 0.04 -0.08 0.30 -0.04 2.70 2.92 3hkaA1 MET 25 H -0.21 0.34 0.13 -0.55 8.47 8.18 3hkaA1 MET 25 HA -0.55 0.13 0.38 -0.75 4.52 3.73 3hkaA1 MET 25 HB2 -1.19 0.03 0.06 -0.04 2.15 1.01 3hkaA1 MET 25 HB3 -2.15 0.06 -0.03 -0.04 2.03 -0.13 3hkaA1 MET 25 HG2 -0.58 0.06 -0.03 -0.04 2.63 2.04 3hkaA1 MET 25 HG3 -0.31 0.04 0.10 -0.04 2.56 2.36 3hkaA1 MET 25 HE3 -1.15 0.02 -0.16 -0.04 2.10 0.77 3hkaA1 HIS 26 H -0.01 -0.03 -0.47 -0.55 8.41 7.34 3hkaA1 HIS 26 HA -0.17 0.25 0.35 -0.75 4.63 4.31 3hkaA1 HIS 26 HB2 -0.38 0.21 -0.13 -0.04 3.26 2.93 3hkaA1 HIS 26 HB3 -0.51 -0.15 -0.10 -0.04 3.20 2.40 3hkaA1 HIS 26 HD2 -0.10 -0.09 -0.21 -0.04 6.97 6.53 3hkaA1 HIS 26 HE1 -0.27 -0.03 -0.16 -0.04 7.75 7.24 3hkaA1 THR 27 H -0.38 0.61 0.14 -0.55 8.28 8.11 3hkaA1 THR 27 HA -0.31 -0.10 0.70 -0.75 4.39 3.93 3hkaA1 THR 27 HB -0.09 -0.04 0.10 -0.04 4.32 4.24 3hkaA1 THR 27 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 3hkaA1 HIS 28 H -0.07 0.80 0.01 -0.55 8.41 8.60 3hkaA1 HIS 28 HA -0.24 0.13 0.83 -0.75 4.63 4.60 3hkaA1 HIS 28 HB2 -0.03 0.05 0.05 -0.04 3.26 3.29 3hkaA1 HIS 28 HB3 0.02 -0.02 0.23 -0.04 3.20 3.39 3hkaA1 HIS 28 HD2 -0.08 0.08 -0.26 -0.04 6.97 6.68 3hkaA1 HIS 28 HE1 0.16 -0.05 -0.07 -0.04 7.75 7.74 3hkaA1 LEU 29 H -0.21 0.08 -0.24 -0.55 8.37 7.46 3hkaA1 LEU 29 HA 0.03 0.17 0.73 -0.75 4.35 4.53 3hkaA1 LEU 29 HB2 0.07 0.03 -0.16 -0.04 1.64 1.54 3hkaA1 LEU 29 HB3 0.17 0.02 -0.05 -0.04 1.64 1.74 3hkaA1 LEU 29 HG -0.01 -0.03 -0.22 -0.04 1.64 1.35 3hkaA1 LEU 29 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 3hkaA1 LEU 29 HD23 0.07 0.01 -0.54 -0.04 0.89 0.39 3hkaA1 PHE 30 H 0.15 0.18 0.07 -0.55 8.34 8.18 3hkaA1 PHE 30 HA -0.19 0.19 0.73 -0.75 4.62 4.60 3hkaA1 PHE 30 HB2 -0.08 -0.04 -0.25 -0.04 3.15 2.75 3hkaA1 PHE 30 HB3 -0.37 0.03 -0.07 -0.04 3.06 2.60 3hkaA1 PHE 30 HD2 -0.17 0.02 -0.22 -0.04 7.28 6.88 3hkaA1 PHE 30 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 3hkaA1 PHE 30 HZ 0.11 -0.04 0.02 -0.04 7.32 7.37 3hkaA1 SER 31 H -0.52 0.18 0.04 -0.55 8.46 7.61 3hkaA1 SER 31 HA -1.78 0.13 0.40 -0.75 4.49 2.49 3hkaA1 SER 31 HB2 -0.40 0.15 0.15 -0.04 3.95 3.81 3hkaA1 SER 31 HB3 -0.06 0.02 0.06 -0.04 3.93 3.90 3hkaA1 PRO 32 HA -0.07 0.11 0.38 -0.51 4.44 4.35 3hkaA1 PRO 32 HB2 -0.08 0.04 0.07 -0.04 2.28 2.26 3hkaA1 PRO 32 HB3 -0.09 -0.10 0.00 -0.04 2.02 1.80 3hkaA1 PRO 32 HG2 -0.07 0.07 0.07 -0.04 2.03 2.05 3hkaA1 PRO 32 HG3 -0.13 0.07 0.04 -0.04 2.03 1.97 3hkaA1 PRO 32 HD2 -0.30 0.07 0.21 -0.04 3.68 3.62 3hkaA1 PRO 32 HD3 -0.82 0.20 0.23 -0.04 3.65 3.22 3hkaA1 ASN 33 H -0.05 0.10 -0.29 -0.55 8.53 7.74 3hkaA1 ASN 33 HA -0.04 0.06 0.42 -0.75 4.76 4.45 3hkaA1 ASN 33 HB2 -0.10 0.06 0.11 -0.04 2.88 2.91 3hkaA1 ASN 33 HB3 -0.05 -0.04 0.08 -0.04 2.79 2.74 3hkaA1 ASN 33 HD21 -0.07 0.28 -0.26 -0.04 7.03 6.94 3hkaA1 ASN 33 HD22 -0.14 -0.05 -0.04 -0.04 7.74 7.47 3hkaA1 PHE 34 H 0.17 0.60 -0.48 -0.55 8.34 8.08 3hkaA1 PHE 34 HA -0.18 0.14 0.54 -0.75 4.62 4.36 3hkaA1 PHE 34 HB2 -0.11 0.21 -0.03 -0.04 3.15 3.18 3hkaA1 PHE 34 HB3 -0.23 -0.07 -0.01 -0.04 3.06 2.71 3hkaA1 PHE 34 HD2 -0.26 -0.07 -0.09 -0.04 7.28 6.82 3hkaA1 PHE 34 HE2 -0.67 0.02 -0.22 -0.04 7.38 6.46 3hkaA1 PHE 34 HZ -1.86 0.15 -0.18 -0.04 7.32 5.38 3hkaA1 GLY 35 H 0.02 0.38 -0.25 -0.55 8.43 8.04 3hkaA1 GLY 35 HA2 0.01 0.05 0.28 -0.51 4.01 3.85 3hkaA1 GLY 35 HA3 -0.01 0.15 0.74 -0.51 4.01 4.37 3hkaA1 GLU 36 H 0.02 0.19 0.18 -0.55 8.60 8.44 3hkaA1 GLU 36 HA 0.09 0.13 0.42 -0.75 4.29 4.18 3hkaA1 GLU 36 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 3hkaA1 GLU 36 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 3hkaA1 GLU 36 HG2 0.02 -0.02 0.12 -0.04 2.34 2.42 3hkaA1 GLU 36 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3hkaA1 ILE 37 H -0.02 0.13 -0.67 -0.55 8.25 7.15 3hkaA1 ILE 37 HA -0.03 0.00 0.29 -0.75 4.18 3.69 3hkaA1 ILE 37 HB -0.20 0.07 -0.03 -0.04 1.89 1.69 3hkaA1 ILE 37 HG12 -1.20 0.00 -0.10 -0.04 1.49 0.16 3hkaA1 ILE 37 HG13 -0.80 0.01 -0.05 -0.04 1.21 0.33 3hkaA1 ILE 37 HG23 -0.23 -0.00 -0.38 -0.04 0.93 0.27 3hkaA1 ILE 37 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 3hkaA1 LEU 38 H 0.11 0.43 -0.49 -0.55 8.37 7.87 3hkaA1 LEU 38 HA 0.29 0.04 0.67 -0.75 4.35 4.59 3hkaA1 LEU 38 HB2 0.15 0.03 -0.09 -0.04 1.64 1.68 3hkaA1 LEU 38 HB3 0.15 0.15 0.09 -0.04 1.64 1.99 3hkaA1 LEU 38 HG 0.27 -0.07 -0.37 -0.04 1.64 1.43 3hkaA1 LEU 38 HD13 0.16 -0.03 0.03 -0.04 0.93 1.05 3hkaA1 LEU 38 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 3hkaA1 LEU 39 H 0.22 0.23 0.23 -0.55 8.37 8.51 3hkaA1 LEU 39 HA 0.15 0.21 0.85 -0.75 4.35 4.81 3hkaA1 LEU 39 HB2 0.12 0.05 0.20 -0.04 1.64 1.97 3hkaA1 LEU 39 HB3 0.07 -0.10 0.06 -0.04 1.64 1.63 3hkaA1 LEU 39 HG 0.16 0.18 0.04 -0.04 1.64 1.97 3hkaA1 LEU 39 HD13 0.11 -0.01 0.00 -0.04 0.93 0.99 3hkaA1 LEU 39 HD23 0.07 0.03 -0.12 -0.04 0.89 0.82 3hkaA1 TRP 40 H -0.09 0.36 0.25 -0.55 7.97 7.94 3hkaA1 TRP 40 HA -0.02 -0.09 0.48 -0.75 4.62 4.24 3hkaA1 TRP 40 HB2 0.06 -0.07 0.08 -0.04 3.23 3.25 3hkaA1 TRP 40 HB3 0.05 0.12 -0.08 -0.04 3.23 3.27 3hkaA1 TRP 40 HD1 0.04 0.14 -0.35 -0.04 7.22 7.01 3hkaA1 TRP 40 HE1 0.03 0.04 -0.03 -0.04 10.20 10.19 3hkaA1 TRP 40 HE3 0.21 -0.11 -0.15 -0.04 7.59 7.51 3hkaA1 TRP 40 HZ2 0.03 -0.05 -0.12 -0.04 7.44 7.27 3hkaA1 TRP 40 HZ3 0.22 0.05 -0.05 -0.04 7.13 7.30 3hkaA1 TRP 40 HH2 0.05 0.43 -0.27 -0.04 7.19 7.36 3hkaA1 ASP 41 H 0.12 0.07 0.10 -0.55 8.40 8.14 3hkaA1 ASP 41 HA -1.13 0.12 0.35 -0.75 4.63 3.22 3hkaA1 ASP 41 HB2 -0.65 -0.03 0.19 -0.04 2.71 2.18 3hkaA1 ASP 41 HB3 -0.67 0.16 -0.07 -0.04 2.70 2.08 3hkaA1 ILE 42 H -1.73 0.26 0.12 -0.55 8.25 6.35 3hkaA1 ILE 42 HA -0.26 0.08 0.35 -0.75 4.18 3.60 3hkaA1 ILE 42 HB 0.03 0.08 0.05 -0.04 1.89 2.00 3hkaA1 ILE 42 HG12 -0.10 0.04 -0.06 -0.04 1.49 1.33 3hkaA1 ILE 42 HG13 -0.12 -0.01 -0.19 -0.04 1.21 0.85 3hkaA1 ILE 42 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.79 3hkaA1 ILE 42 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 3hkaA1 ASP 43 H -0.25 0.13 -0.20 -0.55 8.40 7.52 3hkaA1 ASP 43 HA -0.06 0.12 0.43 -0.75 4.63 4.36 3hkaA1 ASP 43 HB2 -0.15 0.01 0.02 -0.04 2.71 2.55 3hkaA1 ASP 43 HB3 -0.07 0.05 -0.14 -0.04 2.70 2.50 3hkaA1 GLU 44 H -0.17 0.18 -0.38 -0.55 8.60 7.68 3hkaA1 GLU 44 HA 0.01 0.13 0.38 -0.75 4.29 4.06 3hkaA1 GLU 44 HB2 -0.09 0.06 -0.22 -0.04 2.09 1.80 3hkaA1 GLU 44 HB3 -0.00 -0.01 -0.15 -0.04 1.99 1.79 3hkaA1 GLU 44 HG2 -0.17 -0.05 -0.05 -0.04 2.34 2.03 3hkaA1 GLU 44 HG3 -0.14 -0.08 0.05 -0.04 2.34 2.14 3hkaA1 LEU 45 H -0.09 0.37 -0.21 -0.55 8.37 7.89 3hkaA1 LEU 45 HA -0.02 -0.01 0.36 -0.75 4.35 3.93 3hkaA1 LEU 45 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 3hkaA1 LEU 45 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 3hkaA1 LEU 45 HG -0.06 0.02 -0.13 -0.04 1.64 1.42 3hkaA1 LEU 45 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3hkaA1 LEU 45 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 3hkaA1 LEU 46 H 0.03 0.46 -0.23 -0.55 8.37 8.08 3hkaA1 LEU 46 HA 0.19 0.07 0.45 -0.75 4.35 4.31 3hkaA1 LEU 46 HB2 0.07 0.03 0.10 -0.04 1.64 1.81 3hkaA1 LEU 46 HB3 0.17 -0.00 0.06 -0.04 1.64 1.83 3hkaA1 LEU 46 HG 0.02 0.07 0.04 -0.04 1.64 1.73 3hkaA1 LEU 46 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 3hkaA1 LEU 46 HD23 0.16 -0.00 -0.04 -0.04 0.89 0.96 3hkaA1 THR 47 H 0.13 0.24 -0.50 -0.55 8.28 7.60 3hkaA1 THR 47 HA 0.25 0.17 0.66 -0.75 4.39 4.72 3hkaA1 THR 47 HB 0.25 -0.04 0.09 -0.04 4.32 4.57 3hkaA1 THR 47 HG23 0.13 0.01 -0.10 -0.04 1.22 1.22 3hkaA1 TYR 48 H 0.28 0.25 -0.56 -0.55 8.29 7.70 3hkaA1 TYR 48 HA 0.07 0.03 0.40 -0.75 4.56 4.30 3hkaA1 TYR 48 HB2 0.03 0.16 0.15 -0.04 3.06 3.36 3hkaA1 TYR 48 HB3 0.06 -0.01 0.08 -0.04 2.98 3.06 3hkaA1 TYR 48 HD2 -0.09 0.04 0.06 -0.04 7.15 7.12 3hkaA1 TYR 48 HE2 -0.54 0.07 0.03 -0.04 6.85 6.37 3hkaA1 HIS 49 H 0.12 0.16 0.17 -0.55 8.41 8.32 3hkaA1 HIS 49 HA 0.16 0.13 0.32 -0.75 4.63 4.49 3hkaA1 HIS 49 HB2 0.16 -0.01 -0.05 -0.04 3.26 3.32 3hkaA1 HIS 49 HB3 0.16 0.04 0.09 -0.04 3.20 3.44 3hkaA1 HIS 49 HD2 0.02 0.00 0.04 -0.04 6.97 6.98 3hkaA1 HIS 49 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 3hkaA1 TYR 50 H -0.76 0.08 -0.35 -0.55 8.29 6.71 3hkaA1 TYR 50 HA -0.03 0.11 0.37 -0.75 4.56 4.25 3hkaA1 TYR 50 HB2 -0.43 -0.02 0.02 -0.04 3.06 2.59 3hkaA1 TYR 50 HB3 -0.04 -0.02 -0.06 -0.04 2.98 2.82 3hkaA1 TYR 50 HD2 -0.66 -0.10 -0.02 -0.04 7.15 6.33 3hkaA1 TYR 50 HE2 -0.26 0.07 -0.02 -0.04 6.85 6.60 3hkaA1 LEU 51 H 0.13 0.34 -0.28 -0.55 8.37 8.02 3hkaA1 LEU 51 HA 0.13 0.01 0.52 -0.75 4.35 4.26 3hkaA1 LEU 51 HB2 0.21 0.25 -0.01 -0.04 1.64 2.06 3hkaA1 LEU 51 HB3 0.20 0.00 0.04 -0.04 1.64 1.84 3hkaA1 LEU 51 HG 0.28 -0.11 -0.08 -0.04 1.64 1.69 3hkaA1 LEU 51 HD13 0.29 0.03 -0.01 -0.04 0.93 1.21 3hkaA1 LEU 51 HD23 0.17 -0.02 -0.20 -0.04 0.89 0.79 3hkaA1 VAL 52 H 0.11 0.26 -0.32 -0.55 8.24 7.74 3hkaA1 VAL 52 HA -0.24 0.05 0.41 -0.75 4.13 3.60 3hkaA1 VAL 52 HB 0.12 0.08 0.15 -0.04 2.12 2.43 3hkaA1 VAL 52 HG13 -0.39 -0.00 -0.09 -0.04 0.97 0.45 3hkaA1 VAL 52 HG23 0.22 0.03 -0.12 -0.04 0.95 1.04 3hkaA1 ALA 53 H 0.06 0.46 -0.15 -0.55 8.40 8.22 3hkaA1 ALA 53 HA -0.05 0.05 0.41 -0.75 4.34 4.00 3hkaA1 ALA 53 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 3hkaA1 GLU 54 H 0.04 0.32 -0.16 -0.55 8.60 8.25 3hkaA1 GLU 54 HA -0.01 0.06 0.40 -0.75 4.29 3.99 3hkaA1 GLU 54 HB2 0.08 0.02 0.16 -0.04 2.09 2.30 3hkaA1 GLU 54 HB3 0.09 -0.00 0.01 -0.04 1.99 2.04 3hkaA1 GLU 54 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 3hkaA1 GLU 54 HG3 0.05 0.10 0.08 -0.04 2.34 2.53 3hkaA1 VAL 55 H -0.01 0.60 -0.18 -0.55 8.24 8.10 3hkaA1 VAL 55 HA 0.15 0.03 0.41 -0.75 4.13 3.96 3hkaA1 VAL 55 HB 0.03 0.08 0.14 -0.04 2.12 2.32 3hkaA1 VAL 55 HG13 -0.31 0.05 -0.01 -0.04 0.97 0.66 3hkaA1 VAL 55 HG23 0.06 -0.05 -0.02 -0.04 0.95 0.90 3hkaA1 MET 56 H -0.12 0.42 -0.32 -0.55 8.47 7.90 3hkaA1 MET 56 HA -0.10 0.05 0.37 -0.75 4.52 4.09 3hkaA1 MET 56 HB2 -0.13 0.16 0.11 -0.04 2.15 2.26 3hkaA1 MET 56 HB3 -0.11 -0.06 0.06 -0.04 2.03 1.88 3hkaA1 MET 56 HG2 -0.38 0.19 0.07 -0.04 2.63 2.47 3hkaA1 MET 56 HG3 -0.27 -0.10 -0.00 -0.04 2.56 2.15 3hkaA1 MET 56 HE3 -0.11 -0.05 -0.03 -0.04 2.10 1.87 3hkaA1 ARG 57 H -0.08 0.33 -0.55 -0.55 8.46 7.60 3hkaA1 ARG 57 HA -0.18 0.07 0.57 -0.75 4.34 4.04 3hkaA1 ARG 57 HB2 -0.33 0.16 0.10 -0.04 1.90 1.79 3hkaA1 ARG 57 HB3 -0.50 -0.06 0.08 -0.04 1.80 1.28 3hkaA1 ARG 57 HG2 -0.17 -0.03 0.00 -0.04 1.67 1.43 3hkaA1 ARG 57 HG3 -0.13 0.13 0.02 -0.04 1.67 1.64 3hkaA1 ARG 57 HD2 -0.15 -0.05 -0.01 -0.04 3.22 2.97 3hkaA1 ARG 57 HD3 -0.18 -0.03 0.01 -0.04 3.22 2.98 3hkaA1 TRP 58 H 0.10 0.33 -0.27 -0.55 7.97 7.58 3hkaA1 TRP 58 HA -0.03 0.19 1.00 -0.75 4.62 5.02 3hkaA1 TRP 58 HB2 -0.04 0.00 0.16 -0.04 3.23 3.31 3hkaA1 TRP 58 HB3 -0.03 -0.05 -0.04 -0.04 3.23 3.07 3hkaA1 TRP 58 HD1 -0.05 0.02 -0.07 -0.04 7.22 7.08 3hkaA1 TRP 58 HE1 -0.06 -0.07 -0.04 -0.04 10.20 9.99 3hkaA1 TRP 58 HE3 -0.03 0.00 0.06 -0.04 7.59 7.58 3hkaA1 TRP 58 HZ2 -0.05 -0.05 -0.01 -0.04 7.44 7.29 3hkaA1 TRP 58 HZ3 -0.03 -0.03 0.02 -0.04 7.13 7.05 3hkaA1 TRP 58 HH2 -0.03 -0.04 0.01 -0.04 7.19 7.08 3hkaA1 THR 59 H 0.17 0.45 0.21 -0.55 8.28 8.57 3hkaA1 THR 59 HA 0.10 0.02 0.40 -0.75 4.39 4.16 3hkaA1 THR 59 HB 0.07 0.02 0.12 -0.04 4.32 4.49 3hkaA1 THR 59 HG23 -0.01 0.09 -0.13 -0.04 1.22 1.13 3hkaA1 ASP 60 H 0.05 0.08 0.16 -0.55 8.40 8.15 3hkaA1 ASP 60 HA 0.03 0.24 0.63 -0.75 4.63 4.78 3hkaA1 ASP 60 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 3hkaA1 ASP 60 HB3 0.04 0.08 0.08 -0.04 2.70 2.85 3hkaA1 VAL 61 H 0.04 0.01 -0.28 -0.55 8.24 7.46 3hkaA1 VAL 61 HA 0.04 0.03 0.53 -0.75 4.13 3.97 3hkaA1 VAL 61 HB 0.06 0.01 0.02 -0.04 2.12 2.18 3hkaA1 VAL 61 HG13 0.08 0.05 -0.19 -0.04 0.97 0.87 3hkaA1 VAL 61 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.94 3hkaA1 SER 62 H 0.03 0.09 0.17 -0.55 8.46 8.20 3hkaA1 SER 62 HA 0.01 0.19 0.34 -0.75 4.49 4.27 3hkaA1 SER 62 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 3hkaA1 SER 62 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 3hkaA1 ILE 63 H 0.00 0.20 0.16 -0.55 8.25 8.06 3hkaA1 ILE 63 HA -0.18 0.15 0.39 -0.75 4.18 3.79 3hkaA1 ILE 63 HB -0.08 0.09 0.07 -0.04 1.89 1.93 3hkaA1 ILE 63 HG12 0.09 -0.01 -0.24 -0.04 1.49 1.29 3hkaA1 ILE 63 HG13 0.11 0.00 -0.19 -0.04 1.21 1.09 3hkaA1 ILE 63 HG23 0.08 -0.01 0.00 -0.04 0.93 0.97 3hkaA1 ILE 63 HD13 -0.49 0.01 0.00 -0.04 0.88 0.36 3hkaA1 GLU 64 H 0.07 0.04 -0.17 -0.55 8.60 8.00 3hkaA1 GLU 64 HA 0.24 0.14 0.37 -0.75 4.29 4.28 3hkaA1 GLU 64 HB2 0.08 -0.09 0.06 -0.04 2.09 2.10 3hkaA1 GLU 64 HB3 0.10 0.08 -0.05 -0.04 1.99 2.08 3hkaA1 GLU 64 HG2 0.08 0.05 0.01 -0.04 2.34 2.44 3hkaA1 GLU 64 HG3 0.13 0.06 0.01 -0.04 2.34 2.50 3hkaA1 ALA 65 H 0.06 0.01 -0.27 -0.55 8.40 7.66 3hkaA1 ALA 65 HA 0.06 0.07 0.33 -0.75 4.34 4.05 3hkaA1 ALA 65 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 3hkaA1 PHE 66 H 0.09 0.53 -0.32 -0.55 8.34 8.08 3hkaA1 PHE 66 HA -0.09 -0.03 0.33 -0.75 4.62 4.07 3hkaA1 PHE 66 HB2 -0.24 0.06 -0.00 -0.04 3.15 2.93 3hkaA1 PHE 66 HB3 -0.57 0.12 0.12 -0.04 3.06 2.69 3hkaA1 PHE 66 HD2 -0.95 0.01 -0.10 -0.04 7.28 6.20 3hkaA1 PHE 66 HE2 -0.33 0.01 -0.02 -0.04 7.38 7.00 3hkaA1 PHE 66 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 3hkaA1 TRP 67 H 0.07 0.51 -0.16 -0.55 7.97 7.84 3hkaA1 TRP 67 HA -0.05 0.01 0.39 -0.75 4.62 4.22 3hkaA1 TRP 67 HB2 0.07 0.10 0.12 -0.04 3.23 3.47 3hkaA1 TRP 67 HB3 0.04 -0.06 0.07 -0.04 3.23 3.24 3hkaA1 TRP 67 HD1 0.08 -0.09 -0.05 -0.04 7.22 7.12 3hkaA1 TRP 67 HE1 0.05 0.42 0.11 -0.04 10.20 10.73 3hkaA1 TRP 67 HE3 0.05 0.06 -0.00 -0.04 7.59 7.66 3hkaA1 TRP 67 HZ2 0.07 0.10 -0.12 -0.04 7.44 7.45 3hkaA1 TRP 67 HZ3 0.23 -0.01 -0.03 -0.04 7.13 7.28 3hkaA1 TRP 67 HH2 0.19 -0.06 -0.00 -0.04 7.19 7.28 3hkaA1 ALA 68 H 0.11 0.21 -0.63 -0.55 8.40 7.54 3hkaA1 ALA 68 HA 0.09 0.04 0.56 -0.75 4.34 4.28 3hkaA1 ALA 68 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 3hkaA1 MET 69 H -0.07 0.37 -0.23 -0.55 8.47 8.00 3hkaA1 MET 69 HA -0.03 -0.01 0.48 -0.75 4.52 4.20 3hkaA1 MET 69 HB2 -0.27 0.16 0.04 -0.04 2.15 2.03 3hkaA1 MET 69 HB3 -0.10 -0.25 0.08 -0.04 2.03 1.72 3hkaA1 MET 69 HG2 -0.03 -0.08 -0.02 -0.04 2.63 2.46 3hkaA1 MET 69 HG3 -0.08 0.36 0.09 -0.04 2.56 2.88 3hkaA1 MET 69 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 3hkaA1 SER 70 H -0.04 -0.01 0.17 -0.55 8.46 8.04 3hkaA1 SER 70 HA -0.02 0.27 0.57 -0.75 4.49 4.56 3hkaA1 SER 70 HB2 -0.02 -0.01 0.18 -0.04 3.95 4.05 3hkaA1 SER 70 HB3 -0.02 0.15 0.14 -0.04 3.93 4.16 3hkaA1 LYS 71 H -0.02 0.21 0.16 -0.55 8.42 8.21 3hkaA1 LYS 71 HA -0.01 0.18 0.35 -0.75 4.32 4.08 3hkaA1 LYS 71 HB2 -0.02 0.08 0.15 -0.04 1.87 2.05 3hkaA1 LYS 71 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.73 3hkaA1 LYS 71 HG2 -0.04 0.01 -0.07 -0.04 1.46 1.32 3hkaA1 LYS 71 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 3hkaA1 LYS 71 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 3hkaA1 LYS 71 HD3 0.03 0.05 0.01 -0.04 1.68 1.72 3hkaA1 LYS 71 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 3hkaA1 LYS 71 HE3 0.06 0.01 -0.10 -0.04 2.99 2.92 3hkaA1 ARG 72 H -0.03 0.11 -0.11 -0.55 8.46 7.88 3hkaA1 ARG 72 HA -0.03 0.07 0.40 -0.75 4.34 4.03 3hkaA1 ARG 72 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 3hkaA1 ARG 72 HB3 -0.03 -0.01 0.05 -0.04 1.80 1.78 3hkaA1 ARG 72 HG2 -0.02 0.04 -0.18 -0.04 1.67 1.46 3hkaA1 ARG 72 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 3hkaA1 ARG 72 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.18 3hkaA1 ARG 72 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.13 3hkaA1 GLU 73 H -0.03 0.06 -0.33 -0.55 8.60 7.75 3hkaA1 GLU 73 HA -0.00 0.07 0.43 -0.75 4.29 4.03 3hkaA1 GLU 73 HB2 -0.06 0.09 0.13 -0.04 2.09 2.21 3hkaA1 GLU 73 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 3hkaA1 GLU 73 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 3hkaA1 GLU 73 HG3 -0.02 -0.11 0.07 -0.04 2.34 2.24 3hkaA1 GLN 74 H -0.09 0.61 -0.19 -0.55 8.47 8.26 3hkaA1 GLN 74 HA -0.09 0.03 0.39 -0.75 4.36 3.94 3hkaA1 GLN 74 HB2 -0.08 0.07 0.07 -0.04 2.15 2.17 3hkaA1 GLN 74 HB3 -0.27 -0.03 -0.01 -0.04 2.02 1.67 3hkaA1 GLN 74 HG2 -1.05 0.08 -0.01 -0.04 2.40 1.37 3hkaA1 GLN 74 HG3 -0.28 0.23 -0.14 -0.04 2.39 2.16 3hkaA1 GLN 74 HE21 0.26 -0.08 -0.06 -0.04 6.97 7.05 3hkaA1 GLN 74 HE22 -0.52 0.50 -0.01 -0.04 7.69 7.62 3hkaA1 ALA 75 H 0.02 0.46 -0.24 -0.55 8.40 8.10 3hkaA1 ALA 75 HA 0.13 0.05 0.32 -0.75 4.34 4.09 3hkaA1 ALA 75 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3hkaA1 ASP 76 H 0.04 0.56 -0.16 -0.55 8.40 8.30 3hkaA1 ASP 76 HA 0.10 -0.02 0.42 -0.75 4.63 4.37 3hkaA1 ASP 76 HB2 0.05 0.11 0.16 -0.04 2.71 2.99 3hkaA1 ASP 76 HB3 0.07 -0.03 0.02 -0.04 2.70 2.71 3hkaA1 LEU 77 H 0.11 0.55 -0.19 -0.55 8.37 8.30 3hkaA1 LEU 77 HA 0.12 0.00 0.44 -0.75 4.35 4.16 3hkaA1 LEU 77 HB2 0.12 0.02 0.12 -0.04 1.64 1.86 3hkaA1 LEU 77 HB3 0.22 0.16 0.18 -0.04 1.64 2.15 3hkaA1 LEU 77 HG 0.14 -0.01 -0.20 -0.04 1.64 1.53 3hkaA1 LEU 77 HD13 0.09 -0.03 0.05 -0.04 0.93 0.99 3hkaA1 LEU 77 HD23 0.25 0.00 -0.03 -0.04 0.89 1.07 3hkaA1 ILE 78 H 0.22 0.58 -0.10 -0.55 8.25 8.40 3hkaA1 ILE 78 HA 0.17 -0.00 0.43 -0.75 4.18 4.02 3hkaA1 ILE 78 HB 0.25 0.07 0.13 -0.04 1.89 2.29 3hkaA1 ILE 78 HG12 0.12 -0.04 0.00 -0.04 1.49 1.53 3hkaA1 ILE 78 HG13 0.27 0.03 0.06 -0.04 1.21 1.53 3hkaA1 ILE 78 HG23 0.30 0.02 -0.09 -0.04 0.93 1.12 3hkaA1 ILE 78 HD13 0.25 0.01 -0.13 -0.04 0.88 0.97 3hkaA1 TRP 79 H 0.35 0.59 -0.12 -0.55 7.97 8.24 3hkaA1 TRP 79 HA 0.08 0.01 0.41 -0.75 4.62 4.36 3hkaA1 TRP 79 HB2 -0.08 0.01 0.12 -0.04 3.23 3.24 3hkaA1 TRP 79 HB3 0.00 0.10 0.18 -0.04 3.23 3.46 3hkaA1 TRP 79 HD1 0.01 0.03 -0.10 -0.04 7.22 7.12 3hkaA1 TRP 79 HE1 0.02 0.10 0.03 -0.04 10.20 10.31 3hkaA1 TRP 79 HE3 -0.79 0.00 -0.01 -0.04 7.59 6.76 3hkaA1 TRP 79 HZ2 0.10 0.02 0.01 -0.04 7.44 7.54 3hkaA1 TRP 79 HZ3 -0.65 -0.01 -0.06 -0.04 7.13 6.37 3hkaA1 TRP 79 HH2 -0.03 -0.00 -0.04 -0.04 7.19 7.07 3hkaA1 GLU 80 H 0.26 0.55 -0.14 -0.55 8.60 8.72 3hkaA1 GLU 80 HA 0.04 -0.01 0.50 -0.75 4.29 4.06 3hkaA1 GLU 80 HB2 0.15 0.01 0.16 -0.04 2.09 2.37 3hkaA1 GLU 80 HB3 0.10 0.13 0.24 -0.04 1.99 2.41 3hkaA1 GLU 80 HG2 0.05 -0.02 0.01 -0.04 2.34 2.33 3hkaA1 GLU 80 HG3 0.01 0.01 -0.20 -0.04 2.34 2.12 3hkaA1 GLU 81 H 0.08 0.69 0.04 -0.55 8.60 8.86 3hkaA1 GLU 81 HA -0.10 0.04 0.51 -0.75 4.29 3.98 3hkaA1 GLU 81 HB2 0.07 0.03 0.17 -0.04 2.09 2.32 3hkaA1 GLU 81 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 3hkaA1 GLU 81 HG2 0.05 0.04 0.12 -0.04 2.34 2.52 3hkaA1 GLU 81 HG3 0.07 -0.06 0.03 -0.04 2.34 2.34 3hkaA1 LEU 82 H 0.07 0.67 0.00 -0.55 8.37 8.56 3hkaA1 LEU 82 HA -0.20 0.19 0.82 -0.75 4.35 4.41 3hkaA1 LEU 82 HB2 0.08 0.11 0.05 -0.04 1.64 1.83 3hkaA1 LEU 82 HB3 -0.23 -0.12 0.04 -0.04 1.64 1.30 3hkaA1 LEU 82 HG 0.10 -0.02 -0.02 -0.04 1.64 1.66 3hkaA1 LEU 82 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.94 3hkaA1 LEU 82 HD23 0.17 0.04 -0.25 -0.04 0.89 0.81 3hkaA1 PHE 83 H -0.04 0.29 -0.03 -0.55 8.34 8.01 3hkaA1 PHE 83 HA -0.33 0.19 1.07 -0.75 4.62 4.79 3hkaA1 PHE 83 HB2 -1.29 0.22 0.24 -0.04 3.15 2.28 3hkaA1 PHE 83 HB3 -1.04 -0.05 0.07 -0.04 3.06 2.00 3hkaA1 PHE 83 HD2 -0.34 0.07 0.02 -0.04 7.28 6.98 3hkaA1 PHE 83 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 3hkaA1 PHE 83 HZ 0.06 -0.04 0.03 -0.04 7.32 7.33 3hkaA1 ILE 84 H -0.21 0.22 0.20 -0.55 8.25 7.91 3hkaA1 ILE 84 HA -0.14 0.14 0.75 -0.75 4.18 4.18 3hkaA1 ILE 84 HB -0.07 0.09 0.30 -0.04 1.89 2.17 3hkaA1 ILE 84 HG12 -0.34 0.09 -0.02 -0.04 1.49 1.17 3hkaA1 ILE 84 HG13 0.07 -0.07 0.01 -0.04 1.21 1.18 3hkaA1 ILE 84 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3hkaA1 ILE 84 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 3hkaA1 LYS 85 H -0.16 0.64 0.22 -0.55 8.42 8.56 3hkaA1 LYS 85 HA -0.15 0.01 0.44 -0.75 4.32 3.86 3hkaA1 LYS 85 HB2 -0.28 0.15 0.18 -0.04 1.87 1.89 3hkaA1 LYS 85 HB3 -0.29 -0.05 0.06 -0.04 1.79 1.47 3hkaA1 LYS 85 HG2 -0.10 -0.04 0.03 -0.04 1.46 1.31 3hkaA1 LYS 85 HG3 -0.09 0.07 0.03 -0.04 1.46 1.43 3hkaA1 LYS 85 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 3hkaA1 LYS 85 HD3 -0.12 0.00 0.01 -0.04 1.68 1.53 3hkaA1 LYS 85 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3hkaA1 LYS 85 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3hkaA1 ARG 86 H -0.28 0.19 -0.55 -0.55 8.46 7.27 3hkaA1 ARG 86 HA -0.24 0.09 0.59 -0.75 4.34 4.02 3hkaA1 ARG 86 HB2 -0.44 0.04 -0.08 -0.04 1.90 1.38 3hkaA1 ARG 86 HB3 -0.26 -0.06 0.04 -0.04 1.80 1.48 3hkaA1 ARG 86 HG2 -1.07 -0.06 -0.03 -0.04 1.67 0.47 3hkaA1 ARG 86 HG3 -0.61 0.15 -0.08 -0.04 1.67 1.09 3hkaA1 ARG 86 HD2 -0.67 -0.19 -0.42 -0.04 3.22 1.90 3hkaA1 ARG 86 HD3 -1.56 0.06 -0.03 -0.04 3.22 1.64 3hkaA1 SER 87 H -0.14 0.05 0.08 -0.55 8.46 7.90 3hkaA1 SER 87 HA -0.15 0.25 0.49 -0.75 4.49 4.32 3hkaA1 SER 87 HB2 -0.08 -0.09 0.11 -0.04 3.95 3.85 3hkaA1 SER 87 HB3 -0.09 0.01 0.00 -0.04 3.93 3.82 3hkaA1 PRO 88 HA -0.42 0.10 0.57 -0.51 4.44 4.18 3hkaA1 PRO 88 HB2 -0.58 -0.13 0.08 -0.04 2.28 1.61 3hkaA1 PRO 88 HB3 -1.39 0.10 0.13 -0.04 2.02 0.82 3hkaA1 PRO 88 HG2 -0.12 -0.03 0.06 -0.04 2.03 1.91 3hkaA1 PRO 88 HG3 -0.04 0.01 0.11 -0.04 2.03 2.07 3hkaA1 PRO 88 HD2 -0.13 0.02 0.20 -0.04 3.68 3.73 3hkaA1 PRO 88 HD3 -0.23 0.39 0.38 -0.04 3.65 4.15 3hkaA1 VAL 89 H -0.12 0.55 0.04 -0.55 8.24 8.15 3hkaA1 VAL 89 HA -0.07 0.17 0.59 -0.75 4.13 4.07 3hkaA1 VAL 89 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 3hkaA1 VAL 89 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.78 3hkaA1 VAL 89 HG23 -0.03 0.05 -0.00 -0.04 0.95 0.93 3hkaA1 SER 90 H -0.08 0.09 -0.07 -0.55 8.46 7.86 3hkaA1 SER 90 HA 0.01 0.12 0.46 -0.75 4.49 4.32 3hkaA1 SER 90 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 3hkaA1 SER 90 HB3 0.01 0.14 0.12 -0.04 3.93 4.16 3hkaA1 GLU 91 H 0.06 0.16 0.19 -0.55 8.60 8.47 3hkaA1 GLU 91 HA 0.06 0.16 0.43 -0.75 4.29 4.19 3hkaA1 GLU 91 HB2 0.10 0.01 0.20 -0.04 2.09 2.37 3hkaA1 GLU 91 HB3 0.15 -0.05 0.18 -0.04 1.99 2.24 3hkaA1 GLU 91 HG2 0.20 0.21 0.14 -0.04 2.34 2.86 3hkaA1 GLU 91 HG3 0.25 -0.03 -0.21 -0.04 2.34 2.31 3hkaA1 ALA 92 H 0.13 0.08 -0.11 -0.55 8.40 7.95 3hkaA1 ALA 92 HA 0.09 0.11 0.39 -0.75 4.34 4.18 3hkaA1 ALA 92 HB3 0.26 0.01 -0.03 -0.04 1.41 1.62 3hkaA1 CYS 93 H -0.00 0.05 -0.33 -0.55 8.50 7.66 3hkaA1 CYS 93 HA 0.12 0.04 0.41 -0.75 4.58 4.40 3hkaA1 CYS 93 HB2 -0.23 0.01 -0.06 -0.04 2.97 2.66 3hkaA1 CYS 93 HB3 -0.72 0.10 -0.02 -0.04 2.97 2.29 3hkaA1 ARG 94 H -0.05 0.67 -0.18 -0.55 8.46 8.35 3hkaA1 ARG 94 HA 0.00 0.06 0.39 -0.75 4.34 4.04 3hkaA1 ARG 94 HB2 -0.03 0.13 0.04 -0.04 1.90 2.00 3hkaA1 ARG 94 HB3 0.03 0.06 0.13 -0.04 1.80 1.98 3hkaA1 ARG 94 HG2 0.08 -0.08 -0.24 -0.04 1.67 1.39 3hkaA1 ARG 94 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.59 3hkaA1 ARG 94 HD2 -0.10 0.02 -0.02 -0.04 3.22 3.09 3hkaA1 ARG 94 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.02 3hkaA1 GLY 95 H -0.19 0.47 -0.43 -0.55 8.43 7.73 3hkaA1 GLY 95 HA2 -0.74 -0.01 0.33 -0.51 4.01 3.08 3hkaA1 GLY 95 HA3 -1.73 0.06 0.27 -0.51 4.01 2.10 3hkaA1 VAL 96 H -0.07 0.45 -0.19 -0.55 8.24 7.88 3hkaA1 VAL 96 HA 0.02 -0.06 0.38 -0.75 4.13 3.71 3hkaA1 VAL 96 HB 0.34 0.21 0.13 -0.04 2.12 2.77 3hkaA1 VAL 96 HG13 0.07 -0.04 -0.13 -0.04 0.97 0.84 3hkaA1 VAL 96 HG23 0.18 0.03 -0.02 -0.04 0.95 1.10 3hkaA1 LEU 97 H 0.11 0.48 -0.17 -0.55 8.37 8.24 3hkaA1 LEU 97 HA 0.05 -0.05 0.40 -0.75 4.35 4.00 3hkaA1 LEU 97 HB2 0.06 0.20 0.17 -0.04 1.64 2.03 3hkaA1 LEU 97 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 3hkaA1 LEU 97 HG 0.26 0.18 0.07 -0.04 1.64 2.11 3hkaA1 LEU 97 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 3hkaA1 LEU 97 HD23 0.26 -0.04 -0.02 -0.04 0.89 1.05 3hkaA1 THR 98 H 0.02 0.58 -0.06 -0.55 8.28 8.28 3hkaA1 THR 98 HA -0.01 0.03 0.35 -0.75 4.39 4.00 3hkaA1 THR 98 HB 0.03 0.07 0.12 -0.04 4.32 4.50 3hkaA1 THR 98 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 3hkaA1 CYS 99 H 0.02 0.43 -0.39 -0.55 8.50 8.01 3hkaA1 CYS 99 HA 0.06 0.05 0.41 -0.75 4.58 4.35 3hkaA1 CYS 99 HB2 0.06 0.20 0.16 -0.04 2.97 3.34 3hkaA1 CYS 99 HB3 0.10 -0.12 -0.05 -0.04 2.97 2.85 3hkaA1 LEU 100 H -0.02 0.50 -0.03 -0.55 8.37 8.28 3hkaA1 LEU 100 HA -0.09 -0.05 0.37 -0.75 4.35 3.82 3hkaA1 LEU 100 HB2 -0.15 0.15 0.13 -0.04 1.64 1.74 3hkaA1 LEU 100 HB3 -0.36 -0.10 -0.14 -0.04 1.64 1.00 3hkaA1 LEU 100 HG -0.10 0.22 0.05 -0.04 1.64 1.77 3hkaA1 LEU 100 HD13 -0.53 -0.02 -0.10 -0.04 0.93 0.24 3hkaA1 LEU 100 HD23 -0.21 -0.04 -0.04 -0.04 0.89 0.56 3hkaA1 GLN 101 H -0.05 0.60 -0.09 -0.55 8.47 8.39 3hkaA1 GLN 101 HA -0.04 0.33 0.38 -0.75 4.36 4.27 3hkaA1 GLN 101 HB2 -0.01 -0.08 0.09 -0.04 2.15 2.11 3hkaA1 GLN 101 HB3 -0.03 0.08 0.08 -0.04 2.02 2.10 3hkaA1 GLN 101 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.21 3hkaA1 GLN 101 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 3hkaA1 GLN 101 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3hkaA1 GLN 101 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 3hkaA1 GLY 102 H -0.02 0.40 -0.35 -0.55 8.43 7.92 3hkaA1 GLY 102 HA2 0.00 0.05 0.43 -0.51 4.01 3.99 3hkaA1 GLY 102 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 3hkaA1 LEU 103 H -0.06 0.41 -0.24 -0.55 8.37 7.93 3hkaA1 LEU 103 HA -0.04 0.10 0.58 -0.75 4.35 4.24 3hkaA1 LEU 103 HB2 -0.26 0.06 0.16 -0.04 1.64 1.56 3hkaA1 LEU 103 HB3 -0.50 -0.08 0.16 -0.04 1.64 1.18 3hkaA1 LEU 103 HG 0.04 0.17 0.04 -0.04 1.64 1.84 3hkaA1 LEU 103 HD13 0.17 -0.06 -0.03 -0.04 0.93 0.97 3hkaA1 LEU 103 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.96 3hkaA1 GLY 104 H -0.07 0.43 -0.57 -0.55 8.43 7.68 3hkaA1 GLY 104 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 3hkaA1 GLY 104 HA3 -0.06 0.09 0.71 -0.51 4.01 4.23 3hkaA1 LEU 105 H -0.19 0.23 -0.23 -0.55 8.37 7.63 3hkaA1 LEU 105 HA -0.03 0.05 0.41 -0.75 4.35 4.03 3hkaA1 LEU 105 HB2 -0.20 0.02 -0.09 -0.04 1.64 1.33 3hkaA1 LEU 105 HB3 0.03 -0.13 -0.03 -0.04 1.64 1.46 3hkaA1 LEU 105 HG -0.56 0.10 -0.07 -0.04 1.64 1.07 3hkaA1 LEU 105 HD13 -0.23 -0.04 0.03 -0.04 0.93 0.64 3hkaA1 LEU 105 HD23 -0.15 0.00 -0.08 -0.04 0.89 0.63 3hkaA1 ASP 106 H 0.18 0.09 0.06 -0.55 8.40 8.19 3hkaA1 ASP 106 HA 0.05 0.35 1.00 -0.75 4.63 5.27 3hkaA1 ASP 106 HB2 0.05 0.18 -0.04 -0.04 2.71 2.87 3hkaA1 ASP 106 HB3 0.10 -0.05 0.17 -0.04 2.70 2.87 3hkaA1 PRO 107 HA 0.22 0.00 0.40 -0.51 4.44 4.55 3hkaA1 PRO 107 HB2 0.08 0.08 -0.02 -0.04 2.28 2.37 3hkaA1 PRO 107 HB3 0.11 0.03 0.07 -0.04 2.02 2.19 3hkaA1 PRO 107 HG2 0.01 0.12 0.04 -0.04 2.03 2.16 3hkaA1 PRO 107 HG3 -0.06 -0.02 -0.02 -0.04 2.03 1.89 3hkaA1 PRO 107 HD2 0.04 0.13 0.18 -0.04 3.68 3.99 3hkaA1 PRO 107 HD3 -0.00 0.42 -0.01 -0.04 3.65 4.01 3hkaA1 ALA 108 H 0.10 0.10 -0.34 -0.55 8.40 7.72 3hkaA1 ALA 108 HA 0.09 0.12 0.34 -0.75 4.34 4.13 3hkaA1 ALA 108 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 3hkaA1 THR 109 H 0.14 0.18 -0.24 -0.55 8.28 7.81 3hkaA1 THR 109 HA 0.07 0.15 0.44 -0.75 4.39 4.30 3hkaA1 THR 109 HB 0.00 0.01 0.07 -0.04 4.32 4.36 3hkaA1 THR 109 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 3hkaA1 ARG 110 H 0.31 0.20 -0.31 -0.55 8.46 8.10 3hkaA1 ARG 110 HA 0.64 0.03 0.24 -0.75 4.34 4.49 3hkaA1 ARG 110 HB2 0.21 0.24 0.12 -0.04 1.90 2.42 3hkaA1 ARG 110 HB3 0.47 -0.09 0.19 -0.04 1.80 2.32 3hkaA1 ARG 110 HG2 0.25 0.02 -0.02 -0.04 1.67 1.88 3hkaA1 ARG 110 HG3 0.17 0.16 -0.39 -0.04 1.67 1.56 3hkaA1 ARG 110 HD2 0.10 -0.01 -0.04 -0.04 3.22 3.22 3hkaA1 ARG 110 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.21 3hkaA1 ASP 111 H -0.13 0.06 -0.42 -0.55 8.40 7.36 3hkaA1 ASP 111 HA -0.19 0.17 0.53 -0.75 4.63 4.38 3hkaA1 ASP 111 HB2 -0.17 0.13 0.00 -0.04 2.71 2.63 3hkaA1 ASP 111 HB3 -0.48 -0.05 0.18 -0.04 2.70 2.31 3hkaA1 LEU 112 H -0.36 0.52 0.17 -0.55 8.37 8.14 3hkaA1 LEU 112 HA -0.35 0.04 0.29 -0.75 4.35 3.57 3hkaA1 LEU 112 HB2 -1.32 0.13 0.08 -0.04 1.64 0.49 3hkaA1 LEU 112 HB3 -0.47 0.02 0.10 -0.04 1.64 1.25 3hkaA1 LEU 112 HG -0.32 -0.05 -0.20 -0.04 1.64 1.04 3hkaA1 LEU 112 HD13 -0.58 -0.02 -0.02 -0.04 0.93 0.27 3hkaA1 LEU 112 HD23 -0.55 0.02 -0.06 -0.04 0.89 0.26 3hkaA1 GLN 113 H -0.25 0.16 -0.18 -0.55 8.47 7.66 3hkaA1 GLN 113 HA -0.11 0.08 0.43 -0.75 4.36 4.00 3hkaA1 GLN 113 HB2 -0.11 0.03 0.08 -0.04 2.15 2.11 3hkaA1 GLN 113 HB3 -0.11 0.03 0.00 -0.04 2.02 1.90 3hkaA1 GLN 113 HG2 -0.05 0.05 -0.02 -0.04 2.40 2.34 3hkaA1 GLN 113 HG3 -0.06 0.01 -0.09 -0.04 2.39 2.22 3hkaA1 GLN 113 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 3hkaA1 GLN 113 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 3hkaA1 VAL 114 H -0.28 0.15 -0.26 -0.55 8.24 7.30 3hkaA1 VAL 114 HA -0.07 0.10 0.44 -0.75 4.13 3.84 3hkaA1 VAL 114 HB -0.35 0.11 0.12 -0.04 2.12 1.96 3hkaA1 VAL 114 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.79 3hkaA1 VAL 114 HG23 -0.11 -0.00 0.02 -0.04 0.95 0.82 3hkaA1 TYR 115 H -0.45 0.41 -0.16 -0.55 8.29 7.55 3hkaA1 TYR 115 HA -0.02 0.07 0.37 -0.75 4.56 4.22 3hkaA1 TYR 115 HB2 -0.08 0.08 0.09 -0.04 3.06 3.10 3hkaA1 TYR 115 HB3 0.08 -0.05 0.00 -0.04 2.98 2.97 3hkaA1 TYR 115 HD2 -0.27 -0.02 -0.10 -0.04 7.15 6.72 3hkaA1 TYR 115 HE2 -0.11 0.02 -0.25 -0.04 6.85 6.46 3hkaA1 ARG 116 H 0.07 0.54 -0.17 -0.55 8.46 8.35 3hkaA1 ARG 116 HA 0.35 -0.12 0.43 -0.75 4.34 4.24 3hkaA1 ARG 116 HB2 0.00 0.19 0.17 -0.04 1.90 2.22 3hkaA1 ARG 116 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 3hkaA1 ARG 116 HG2 -0.02 -0.16 0.03 -0.04 1.67 1.49 3hkaA1 ARG 116 HG3 -0.01 0.08 0.07 -0.04 1.67 1.77 3hkaA1 ARG 116 HD2 -0.10 0.02 -0.14 -0.04 3.22 2.96 3hkaA1 ARG 116 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 3hkaA1 GLU 117 H 0.05 0.42 -0.28 -0.55 8.60 8.25 3hkaA1 GLU 117 HA 0.04 -0.01 0.39 -0.75 4.29 3.96 3hkaA1 GLU 117 HB2 0.02 0.18 0.15 -0.04 2.09 2.40 3hkaA1 GLU 117 HB3 0.02 -0.02 0.05 -0.04 1.99 1.99 3hkaA1 GLU 117 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 3hkaA1 GLU 117 HG3 -0.01 0.34 0.13 -0.04 2.34 2.76 3hkaA1 TYR 118 H 0.15 0.37 -0.40 -0.55 8.29 7.86 3hkaA1 TYR 118 HA -0.08 0.05 0.42 -0.75 4.56 4.20 3hkaA1 TYR 118 HB2 -0.13 -0.00 0.13 -0.04 3.06 3.02 3hkaA1 TYR 118 HB3 -0.39 0.25 0.24 -0.04 2.98 3.03 3hkaA1 TYR 118 HD2 -1.00 -0.05 -0.05 -0.04 7.15 6.00 3hkaA1 TYR 118 HE2 -0.19 -0.01 0.00 -0.04 6.85 6.61 3hkaA1 PHE 119 H 0.18 0.25 -0.06 -0.55 8.34 8.16 3hkaA1 PHE 119 HA 0.14 0.06 0.50 -0.75 4.62 4.56 3hkaA1 PHE 119 HB2 0.04 0.09 0.16 -0.04 3.15 3.40 3hkaA1 PHE 119 HB3 0.06 -0.01 0.04 -0.04 3.06 3.11 3hkaA1 PHE 119 HD2 0.33 0.10 0.07 -0.04 7.28 7.74 3hkaA1 PHE 119 HE2 0.19 0.03 -0.03 -0.04 7.38 7.53 3hkaA1 PHE 119 HZ 0.05 0.08 -0.04 -0.04 7.32 7.37 3hkaA1 ALA 120 H 0.13 0.40 -0.10 -0.55 8.40 8.28 3hkaA1 ALA 120 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 3hkaA1 ALA 120 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3hkaA1 LYS 121 H -0.01 0.22 -0.48 -0.55 8.42 7.60 3hkaA1 LYS 121 HA 0.01 0.04 0.49 -0.75 4.32 4.10 3hkaA1 LYS 121 HB2 -0.13 0.09 0.15 -0.04 1.87 1.95 3hkaA1 LYS 121 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 3hkaA1 LYS 121 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 3hkaA1 LYS 121 HG3 -0.03 0.23 0.10 -0.04 1.46 1.73 3hkaA1 LYS 121 HD2 -0.08 0.03 0.06 -0.04 1.69 1.66 3hkaA1 LYS 121 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 3hkaA1 LYS 121 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3hkaA1 LYS 121 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 3hkaA1 LYS 122 H -0.01 0.15 -0.01 -0.55 8.42 8.00 3hkaA1 LYS 122 HA -0.00 0.08 0.51 -0.75 4.32 4.15 3hkaA1 LYS 122 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 3hkaA1 LYS 122 HB3 -0.09 -0.15 0.14 -0.04 1.79 1.65 3hkaA1 LYS 122 HG2 -0.14 -0.01 -0.01 -0.04 1.46 1.27 3hkaA1 LYS 122 HG3 -0.31 0.15 0.12 -0.04 1.46 1.38 3hkaA1 LYS 122 HD2 -0.12 -0.04 -0.02 -0.04 1.69 1.47 3hkaA1 LYS 122 HD3 -0.22 0.04 0.01 -0.04 1.68 1.47 3hkaA1 LYS 122 HE2 -0.54 0.03 -0.00 -0.04 2.99 2.44 3hkaA1 LYS 122 HE3 -0.11 -0.07 -0.02 -0.04 2.99 2.75 3hkaA1 THR 123 H -0.05 0.04 0.18 -0.55 8.28 7.90 3hkaA1 THR 123 HA 0.22 0.35 0.94 -0.75 4.39 5.14 3hkaA1 THR 123 HB 0.03 -0.07 0.18 -0.04 4.32 4.42 3hkaA1 THR 123 HG23 0.04 0.06 -0.04 -0.04 1.22 1.23 3hkaA1 SER 124 H 0.05 0.24 0.16 -0.55 8.46 8.36 3hkaA1 SER 124 HA -0.92 0.09 0.39 -0.75 4.49 3.31 3hkaA1 SER 124 HB2 -0.03 -0.06 0.20 -0.04 3.95 4.02 3hkaA1 SER 124 HB3 -0.10 0.07 0.05 -0.04 3.93 3.91 3hkaA1 GLU 125 H -0.10 0.17 0.04 -0.55 8.60 8.17 3hkaA1 GLU 125 HA -0.10 0.08 0.39 -0.75 4.29 3.91 3hkaA1 GLU 125 HB2 -0.06 0.00 0.03 -0.04 2.09 2.02 3hkaA1 GLU 125 HB3 -0.05 0.08 0.06 -0.04 1.99 2.04 3hkaA1 GLU 125 HG2 -0.04 0.09 0.03 -0.04 2.34 2.39 3hkaA1 GLU 125 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.27 3hkaA1 GLU 126 H -0.15 -0.01 -0.65 -0.55 8.60 7.24 3hkaA1 GLU 126 HA -0.08 0.13 0.50 -0.75 4.29 4.08 3hkaA1 GLU 126 HB2 -0.07 0.02 0.07 -0.04 2.09 2.07 3hkaA1 GLU 126 HB3 -0.14 -0.04 0.17 -0.04 1.99 1.95 3hkaA1 GLU 126 HG2 -0.10 0.04 -0.21 -0.04 2.34 2.03 3hkaA1 GLU 126 HG3 -0.06 0.04 0.04 -0.04 2.34 2.31 3hkaA1 GLN 127 H -0.41 0.67 0.11 -0.55 8.47 8.30 3hkaA1 GLN 127 HA -0.14 0.04 0.45 -0.75 4.36 3.96 3hkaA1 GLN 127 HB2 -0.84 0.08 0.08 -0.04 2.15 1.43 3hkaA1 GLN 127 HB3 -0.92 0.05 0.10 -0.04 2.02 1.21 3hkaA1 GLN 127 HG2 -0.03 -0.11 -0.05 -0.04 2.40 2.17 3hkaA1 GLN 127 HG3 -0.05 -0.04 -0.11 -0.04 2.39 2.15 3hkaA1 GLN 127 HE21 0.65 0.06 -0.01 -0.04 6.97 7.64 3hkaA1 GLN 127 HE22 0.83 -0.17 -0.01 -0.04 7.69 8.29 3hkaA1 VAL 128 H -0.25 0.61 -0.15 -0.55 8.24 7.90 3hkaA1 VAL 128 HA -0.03 -0.03 0.34 -0.75 4.13 3.65 3hkaA1 VAL 128 HB -0.05 0.08 0.11 -0.04 2.12 2.22 3hkaA1 VAL 128 HG13 0.17 0.00 -0.14 -0.04 0.97 0.96 3hkaA1 VAL 128 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 3hkaA1 ASP 129 H -0.06 0.38 -0.21 -0.55 8.40 7.96 3hkaA1 ASP 129 HA -0.00 0.05 0.37 -0.75 4.63 4.29 3hkaA1 ASP 129 HB2 -0.03 0.08 0.18 -0.04 2.71 2.90 3hkaA1 ASP 129 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 3hkaA1 THR 130 H -0.03 0.45 -0.10 -0.55 8.28 8.04 3hkaA1 THR 130 HA 0.01 0.05 0.41 -0.75 4.39 4.10 3hkaA1 THR 130 HB 0.01 0.01 0.20 -0.04 4.32 4.50 3hkaA1 THR 130 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.17 3hkaA1 VAL 131 H 0.01 0.74 -0.01 -0.55 8.24 8.43 3hkaA1 VAL 131 HA 0.06 0.01 0.39 -0.75 4.13 3.83 3hkaA1 VAL 131 HB 0.03 0.07 0.08 -0.04 2.12 2.26 3hkaA1 VAL 131 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 3hkaA1 VAL 131 HG23 0.09 0.00 -0.02 -0.04 0.95 0.98 3hkaA1 LEU 132 H 0.01 0.64 -0.09 -0.55 8.37 8.38 3hkaA1 LEU 132 HA -0.02 -0.06 0.36 -0.75 4.35 3.88 3hkaA1 LEU 132 HB2 -0.01 0.08 0.11 -0.04 1.64 1.77 3hkaA1 LEU 132 HB3 -0.04 0.21 0.09 -0.04 1.64 1.85 3hkaA1 LEU 132 HG 0.02 0.10 0.09 -0.04 1.64 1.81 3hkaA1 LEU 132 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3hkaA1 LEU 132 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 3hkaA1 GLN 133 H 0.00 0.36 -0.44 -0.55 8.47 7.84 3hkaA1 GLN 133 HA -0.02 0.05 0.52 -0.75 4.36 4.16 3hkaA1 GLN 133 HB2 0.01 0.15 0.28 -0.04 2.15 2.55 3hkaA1 GLN 133 HB3 0.00 -0.05 -0.00 -0.04 2.02 1.93 3hkaA1 GLN 133 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 3hkaA1 GLN 133 HG3 -0.01 0.07 0.04 -0.04 2.39 2.46 3hkaA1 GLN 133 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 3hkaA1 GLN 133 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 3hkaA1 LEU 134 H 0.02 0.63 0.14 -0.55 8.37 8.62 3hkaA1 LEU 134 HA 0.02 0.05 0.45 -0.75 4.35 4.12 3hkaA1 LEU 134 HB2 0.05 -0.04 0.13 -0.04 1.64 1.74 3hkaA1 LEU 134 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 3hkaA1 LEU 134 HG 0.03 0.14 0.11 -0.04 1.64 1.88 3hkaA1 LEU 134 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 3hkaA1 LEU 134 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 3hkaA1 ALA 135 H 0.03 0.62 -0.18 -0.55 8.40 8.32 3hkaA1 ALA 135 HA 0.08 0.12 0.59 -0.75 4.34 4.38 3hkaA1 ALA 135 HB3 0.10 -0.04 -0.16 -0.04 1.41 1.27 3hkaA1 ASN 136 H -0.02 0.25 -0.63 -0.55 8.53 7.59 3hkaA1 ASN 136 HA -0.06 0.08 0.31 -0.75 4.76 4.33 3hkaA1 ASN 136 HB2 -0.05 0.01 -0.13 -0.04 2.88 2.66 3hkaA1 ASN 136 HB3 -0.12 0.12 0.05 -0.04 2.79 2.80 3hkaA1 ASN 136 HD21 -0.08 0.11 -0.40 -0.04 7.03 6.61 3hkaA1 ASN 136 HD22 -0.10 0.46 0.02 -0.04 7.74 8.09 3hkaA1 VAL 137 H -0.09 0.36 -0.07 -0.55 8.24 7.89 3hkaA1 VAL 137 HA -0.26 0.11 1.00 -0.75 4.13 4.22 3hkaA1 VAL 137 HB -0.10 -0.10 0.05 -0.04 2.12 1.94 3hkaA1 VAL 137 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.57 3hkaA1 VAL 137 HG23 -0.26 -0.00 -0.16 -0.04 0.95 0.49 3hkaA1 SER 138 H -0.12 0.44 0.23 -0.55 8.46 8.46 3hkaA1 SER 138 HA -0.06 0.11 0.70 -0.75 4.49 4.49 3hkaA1 SER 138 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.85 3hkaA1 SER 138 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 3hkaA1 ASP 139 H -0.04 0.41 0.26 -0.55 8.40 8.48 3hkaA1 ASP 139 HA 0.02 0.30 0.94 -0.75 4.63 5.14 3hkaA1 ASP 139 HB2 0.29 -0.09 0.06 -0.04 2.71 2.93 3hkaA1 ASP 139 HB3 0.43 0.03 -0.07 -0.04 2.70 3.04 3hkaA1 VAL 140 H -0.10 0.84 0.33 -0.55 8.24 8.76 3hkaA1 VAL 140 HA -0.09 0.11 0.99 -0.75 4.13 4.39 3hkaA1 VAL 140 HB -0.82 0.03 0.01 -0.04 2.12 1.30 3hkaA1 VAL 140 HG13 -0.07 -0.04 -0.31 -0.04 0.97 0.51 3hkaA1 VAL 140 HG23 -0.25 -0.01 -0.23 -0.04 0.95 0.42 3hkaA1 VAL 141 H -0.08 0.57 0.21 -0.55 8.24 8.39 3hkaA1 VAL 141 HA 0.06 0.16 0.88 -0.75 4.13 4.48 3hkaA1 VAL 141 HB -0.17 -0.18 -0.17 -0.04 2.12 1.55 3hkaA1 VAL 141 HG13 -0.20 0.06 -0.21 -0.04 0.97 0.58 3hkaA1 VAL 141 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.48 3hkaA1 MET 142 H -0.01 0.78 0.25 -0.55 8.47 8.94 3hkaA1 MET 142 HA -0.23 0.05 0.59 -0.75 4.52 4.18 3hkaA1 MET 142 HB2 -0.05 -0.06 -0.04 -0.04 2.15 1.95 3hkaA1 MET 142 HB3 -0.39 0.01 0.06 -0.04 2.03 1.66 3hkaA1 MET 142 HG2 0.03 0.02 -0.21 -0.04 2.63 2.42 3hkaA1 MET 142 HG3 0.10 0.14 -0.09 -0.04 2.56 2.66 3hkaA1 MET 142 HE3 0.07 0.02 -0.30 -0.04 2.10 1.86 3hkaA1 THR 143 H -0.37 0.22 0.11 -0.55 8.28 7.69 3hkaA1 THR 143 HA -0.06 0.19 0.84 -0.75 4.39 4.60 3hkaA1 THR 143 HB -0.15 -0.05 0.25 -0.04 4.32 4.34 3hkaA1 THR 143 HG23 0.14 -0.04 -0.11 -0.04 1.22 1.17 3hkaA1 ASN 144 H -0.01 0.69 0.20 -0.55 8.53 8.86 3hkaA1 ASN 144 HA 0.28 0.10 0.93 -0.75 4.76 5.32 3hkaA1 ASN 144 HB2 -0.05 0.06 0.09 -0.04 2.88 2.94 3hkaA1 ASN 144 HB3 0.19 0.03 -0.04 -0.04 2.79 2.93 3hkaA1 ASN 144 HD21 0.21 -0.00 -0.14 -0.04 7.03 7.06 3hkaA1 ASN 144 HD22 0.60 0.01 -0.09 -0.04 7.74 8.21 3hkaA1 ASP 145 H 0.19 0.22 0.13 -0.55 8.40 8.39 3hkaA1 ASP 145 HA -0.01 0.38 0.92 -0.75 4.63 5.17 3hkaA1 ASP 145 HB2 0.16 0.03 -0.01 -0.04 2.71 2.85 3hkaA1 ASP 145 HB3 0.17 -0.01 0.19 -0.04 2.70 3.01 3hkaA1 PRO 146 HA -0.59 0.10 0.42 -0.51 4.44 3.86 3hkaA1 PRO 146 HB2 -1.48 0.05 0.01 -0.04 2.28 0.83 3hkaA1 PRO 146 HB3 -2.83 0.09 0.07 -0.04 2.02 -0.69 3hkaA1 PRO 146 HG2 -0.96 -0.07 0.04 -0.04 2.03 1.00 3hkaA1 PRO 146 HG3 -1.11 0.10 0.05 -0.04 2.03 1.03 3hkaA1 PRO 146 HD2 -0.17 0.29 0.39 -0.04 3.68 4.15 3hkaA1 PRO 146 HD3 -0.60 0.26 0.19 -0.04 3.65 3.45 3hkaA1 PHE 147 H 0.06 0.07 -0.35 -0.55 8.34 7.57 3hkaA1 PHE 147 HA 0.44 0.19 0.49 -0.75 4.62 4.98 3hkaA1 PHE 147 HB2 0.13 -0.04 -0.02 -0.04 3.15 3.18 3hkaA1 PHE 147 HB3 0.19 0.01 0.07 -0.04 3.06 3.28 3hkaA1 PHE 147 HD2 0.20 0.02 -0.01 -0.04 7.28 7.46 3hkaA1 PHE 147 HE2 0.15 0.05 -0.03 -0.04 7.38 7.51 3hkaA1 PHE 147 HZ -0.04 0.04 -0.06 -0.04 7.32 7.21 3hkaA1 ASP 148 H 0.13 0.41 -0.39 -0.55 8.40 8.00 3hkaA1 ASP 148 HA 0.17 0.08 0.67 -0.75 4.63 4.80 3hkaA1 ASP 148 HB2 0.16 -0.01 0.08 -0.04 2.71 2.90 3hkaA1 ASP 148 HB3 0.14 0.19 0.24 -0.04 2.70 3.23 3hkaA1 ASP 149 H 0.15 0.24 0.18 -0.55 8.40 8.42 3hkaA1 ASP 149 HA 0.16 0.13 0.37 -0.75 4.63 4.53 3hkaA1 ASP 149 HB2 0.11 -0.05 0.15 -0.04 2.71 2.88 3hkaA1 ASP 149 HB3 0.11 0.05 0.00 -0.04 2.70 2.81 3hkaA1 ASN 150 H 0.07 0.07 -0.13 -0.55 8.53 8.01 3hkaA1 ASN 150 HA 0.03 0.09 0.34 -0.75 4.76 4.46 3hkaA1 ASN 150 HB2 0.02 -0.02 -0.01 -0.04 2.88 2.83 3hkaA1 ASN 150 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 3hkaA1 ASN 150 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 3hkaA1 ASN 150 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 3hkaA1 GLU 151 H 0.09 0.24 -0.57 -0.55 8.60 7.81 3hkaA1 GLU 151 HA 0.05 0.22 0.98 -0.75 4.29 4.79 3hkaA1 GLU 151 HB2 0.01 -0.05 -0.02 -0.04 2.09 2.00 3hkaA1 GLU 151 HB3 0.17 0.13 0.11 -0.04 1.99 2.35 3hkaA1 GLU 151 HG2 0.64 0.01 -0.28 -0.04 2.34 2.67 3hkaA1 GLU 151 HG3 0.31 0.01 0.00 -0.04 2.34 2.62 3hkaA1 ARG 152 H 0.15 0.68 0.19 -0.55 8.46 8.93 3hkaA1 ARG 152 HA 0.43 0.02 0.38 -0.75 4.34 4.42 3hkaA1 ARG 152 HB2 0.05 0.18 0.09 -0.04 1.90 2.18 3hkaA1 ARG 152 HB3 0.14 -0.04 0.05 -0.04 1.80 1.91 3hkaA1 ARG 152 HG2 0.17 -0.04 -0.10 -0.04 1.67 1.66 3hkaA1 ARG 152 HG3 0.41 -0.04 0.09 -0.04 1.67 2.09 3hkaA1 ARG 152 HD2 -0.32 -0.02 -0.01 -0.04 3.22 2.83 3hkaA1 ARG 152 HD3 -0.27 0.33 0.07 -0.04 3.22 3.32 3hkaA1 ILE 153 H 0.11 0.38 -0.33 -0.55 8.25 7.86 3hkaA1 ILE 153 HA 0.07 0.04 0.33 -0.75 4.18 3.86 3hkaA1 ILE 153 HB 0.05 0.15 0.08 -0.04 1.89 2.12 3hkaA1 ILE 153 HG12 0.04 -0.01 0.02 -0.04 1.49 1.50 3hkaA1 ILE 153 HG13 0.02 -0.03 -0.02 -0.04 1.21 1.14 3hkaA1 ILE 153 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 3hkaA1 ILE 153 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 3hkaA1 SER 154 H -0.05 0.30 -0.30 -0.55 8.46 7.87 3hkaA1 SER 154 HA -0.26 0.05 0.41 -0.75 4.49 3.93 3hkaA1 SER 154 HB2 -0.54 0.13 0.13 -0.04 3.95 3.63 3hkaA1 SER 154 HB3 -1.22 -0.03 -0.03 -0.04 3.93 2.61 3hkaA1 TRP 155 H 0.16 0.27 -0.15 -0.55 7.97 7.71 3hkaA1 TRP 155 HA 0.04 0.20 0.46 -0.75 4.62 4.56 3hkaA1 TRP 155 HB2 0.35 0.04 0.13 -0.04 3.23 3.71 3hkaA1 TRP 155 HB3 0.24 0.04 -0.02 -0.04 3.23 3.44 3hkaA1 TRP 155 HD1 0.20 -0.00 -0.20 -0.04 7.22 7.17 3hkaA1 TRP 155 HE1 0.25 -0.12 -0.13 -0.04 10.20 10.16 3hkaA1 TRP 155 HE3 0.16 0.08 -0.06 -0.04 7.59 7.74 3hkaA1 TRP 155 HZ2 0.10 -0.12 -0.08 -0.04 7.44 7.30 3hkaA1 TRP 155 HZ3 0.16 0.20 0.04 -0.04 7.13 7.49 3hkaA1 TRP 155 HH2 0.14 0.03 -0.01 -0.04 7.19 7.31 3hkaA1 LEU 156 H 0.21 0.54 -0.05 -0.55 8.37 8.53 3hkaA1 LEU 156 HA 0.01 0.06 0.41 -0.75 4.35 4.08 3hkaA1 LEU 156 HB2 0.05 0.06 0.08 -0.04 1.64 1.78 3hkaA1 LEU 156 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 3hkaA1 LEU 156 HG 0.16 0.14 0.07 -0.04 1.64 1.97 3hkaA1 LEU 156 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3hkaA1 LEU 156 HD23 -0.13 -0.00 -0.00 -0.04 0.89 0.71 3hkaA1 GLU 157 H -0.03 0.25 -0.59 -0.55 8.60 7.69 3hkaA1 GLU 157 HA -0.04 0.05 0.56 -0.75 4.29 4.11 3hkaA1 GLU 157 HB2 -0.13 0.10 0.14 -0.04 2.09 2.16 3hkaA1 GLU 157 HB3 -0.09 -0.08 0.13 -0.04 1.99 1.91 3hkaA1 GLU 157 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 3hkaA1 GLU 157 HG3 -0.04 0.20 0.05 -0.04 2.34 2.50 3hkaA1 GLY 158 H -0.00 0.51 -0.53 -0.55 8.43 7.87 3hkaA1 GLY 158 HA2 0.01 0.08 0.30 -0.51 4.01 3.90 3hkaA1 GLY 158 HA3 -0.03 -0.01 0.46 -0.51 4.01 3.93 3hkaA1 LYS 159 H -0.18 0.31 -0.15 -0.55 8.42 7.84 3hkaA1 LYS 159 HA -0.18 -0.01 0.41 -0.75 4.32 3.79 3hkaA1 LYS 159 HB2 -0.69 0.07 -0.06 -0.04 1.87 1.16 3hkaA1 LYS 159 HB3 -0.58 -0.09 -0.12 -0.04 1.79 0.96 3hkaA1 LYS 159 HG2 -0.24 -0.03 -0.02 -0.04 1.46 1.14 3hkaA1 LYS 159 HG3 -0.26 0.05 -0.01 -0.04 1.46 1.20 3hkaA1 LYS 159 HD2 -0.54 -0.10 0.03 -0.04 1.69 1.03 3hkaA1 LYS 159 HD3 -0.46 0.06 -0.04 -0.04 1.68 1.19 3hkaA1 LYS 159 HE2 -0.18 -0.03 0.01 -0.04 2.99 2.76 3hkaA1 LYS 159 HE3 -0.19 -0.01 0.01 -0.04 2.99 2.76 3hkaA1 GLN 160 H -0.12 0.12 0.16 -0.55 8.47 8.07 3hkaA1 GLN 160 HA -0.01 0.25 0.85 -0.75 4.36 4.70 3hkaA1 GLN 160 HB2 -0.00 -0.13 0.08 -0.04 2.15 2.05 3hkaA1 GLN 160 HB3 0.05 0.11 0.03 -0.04 2.02 2.17 3hkaA1 GLN 160 HG2 0.00 0.15 -0.32 -0.04 2.40 2.19 3hkaA1 GLN 160 HG3 0.03 -0.08 -0.02 -0.04 2.39 2.27 3hkaA1 GLN 160 HE21 0.13 0.10 0.01 -0.04 6.97 7.17 3hkaA1 GLN 160 HE22 0.06 -0.11 -0.01 -0.04 7.69 7.60 3hkaA1 PRO 161 HA 0.08 -0.13 0.51 -0.51 4.44 4.39 3hkaA1 PRO 161 HB2 0.06 0.07 0.05 -0.04 2.28 2.42 3hkaA1 PRO 161 HB3 -0.08 -0.13 0.04 -0.04 2.02 1.81 3hkaA1 PRO 161 HG2 0.11 0.18 0.03 -0.04 2.03 2.30 3hkaA1 PRO 161 HG3 0.20 0.01 -0.02 -0.04 2.03 2.17 3hkaA1 PRO 161 HD2 0.17 0.20 0.21 -0.04 3.68 4.22 3hkaA1 PRO 161 HD3 0.03 0.10 0.08 -0.04 3.65 3.82 3hkaA1 ASP 162 H 0.00 -0.10 0.19 -0.55 8.40 7.95 3hkaA1 ASP 162 HA 0.03 0.19 0.54 -0.75 4.63 4.64 3hkaA1 ASP 162 HB2 0.05 0.02 0.18 -0.04 2.71 2.91 3hkaA1 ASP 162 HB3 0.02 0.00 0.16 -0.04 2.70 2.84 3hkaA1 SER 163 H 0.02 0.11 0.16 -0.55 8.46 8.21 3hkaA1 SER 163 HA -0.05 0.20 0.31 -0.75 4.49 4.20 3hkaA1 SER 163 HB2 -0.03 0.07 0.09 -0.04 3.95 4.04 3hkaA1 SER 163 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 3hkaA1 ARG 164 H 0.08 -0.09 -0.54 -0.55 8.46 7.36 3hkaA1 ARG 164 HA -0.05 0.25 0.69 -0.75 4.34 4.48 3hkaA1 ARG 164 HB2 0.06 -0.13 -0.02 -0.04 1.90 1.77 3hkaA1 ARG 164 HB3 -0.22 0.03 0.05 -0.04 1.80 1.62 3hkaA1 ARG 164 HG2 -0.03 0.23 0.04 -0.04 1.67 1.87 3hkaA1 ARG 164 HG3 0.01 -0.13 -0.05 -0.04 1.67 1.45 3hkaA1 ARG 164 HD2 -0.02 0.07 -0.02 -0.04 3.22 3.20 3hkaA1 ARG 164 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 3hkaA1 PHE 165 H 0.13 0.62 -0.11 -0.55 8.34 8.43 3hkaA1 PHE 165 HA -0.01 0.29 1.03 -0.75 4.62 5.18 3hkaA1 PHE 165 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.09 3hkaA1 PHE 165 HB3 -0.08 -0.01 -0.11 -0.04 3.06 2.83 3hkaA1 PHE 165 HD2 -0.06 0.00 -0.24 -0.04 7.28 6.94 3hkaA1 PHE 165 HE2 -0.03 -0.04 -0.21 -0.04 7.38 7.05 3hkaA1 PHE 165 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.11 3hkaA1 HIS 166 H 0.20 0.65 0.38 -0.55 8.41 9.09 3hkaA1 HIS 166 HA 0.17 0.26 0.96 -0.75 4.63 5.26 3hkaA1 HIS 166 HB2 0.15 -0.10 0.02 -0.04 3.26 3.30 3hkaA1 HIS 166 HB3 0.20 0.10 0.07 -0.04 3.20 3.52 3hkaA1 HIS 166 HD2 0.16 0.06 -0.20 -0.04 6.97 6.94 3hkaA1 HIS 166 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.56 3hkaA1 ALA 167 H 0.20 0.36 0.16 -0.55 8.40 8.57 3hkaA1 ALA 167 HA 0.11 -0.01 0.66 -0.75 4.34 4.34 3hkaA1 ALA 167 HB3 0.18 0.07 -0.05 -0.04 1.41 1.56 3hkaA1 ALA 168 H -0.06 0.13 0.09 -0.55 8.40 8.01 3hkaA1 ALA 168 HA -0.31 0.17 0.82 -0.75 4.34 4.26 3hkaA1 ALA 168 HB3 -0.49 0.05 0.04 -0.04 1.41 0.96 3hkaA1 LEU 169 H -0.10 0.41 0.19 -0.55 8.37 8.32 3hkaA1 LEU 169 HA -0.15 0.16 0.68 -0.75 4.35 4.28 3hkaA1 LEU 169 HB2 -0.12 0.06 0.07 -0.04 1.64 1.60 3hkaA1 LEU 169 HB3 -0.05 0.02 0.22 -0.04 1.64 1.79 3hkaA1 LEU 169 HG -0.05 -0.10 -0.15 -0.04 1.64 1.30 3hkaA1 LEU 169 HD13 -0.34 0.03 0.00 -0.04 0.93 0.58 3hkaA1 LEU 169 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.73 3hkaA1 ARG 170 H -0.04 0.66 0.39 -0.55 8.46 8.92 3hkaA1 ARG 170 HA 0.08 0.10 0.64 -0.75 4.34 4.41 3hkaA1 ARG 170 HB2 0.07 0.05 -0.06 -0.04 1.90 1.91 3hkaA1 ARG 170 HB3 0.08 -0.05 -0.14 -0.04 1.80 1.65 3hkaA1 ARG 170 HG2 0.15 0.01 -0.10 -0.04 1.67 1.68 3hkaA1 ARG 170 HG3 0.13 -0.21 -0.13 -0.04 1.67 1.42 3hkaA1 ARG 170 HD2 0.09 0.16 -0.20 -0.04 3.22 3.23 3hkaA1 ARG 170 HD3 0.08 0.10 -0.15 -0.04 3.22 3.21 3hkaA1 LEU 171 H 0.13 0.64 0.38 -0.55 8.37 8.97 3hkaA1 LEU 171 HA 0.27 0.19 1.04 -0.75 4.35 5.10 3hkaA1 LEU 171 HB2 0.15 0.10 0.09 -0.04 1.64 1.94 3hkaA1 LEU 171 HB3 0.19 -0.16 0.18 -0.04 1.64 1.81 3hkaA1 LEU 171 HG 0.09 0.14 -0.42 -0.04 1.64 1.41 3hkaA1 LEU 171 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 3hkaA1 LEU 171 HD23 0.22 0.02 -0.08 -0.04 0.89 1.01 3hkaA1 ASP 172 H 0.12 0.15 0.06 -0.55 8.40 8.18 3hkaA1 ASP 172 HA 0.07 0.05 0.43 -0.75 4.63 4.42 3hkaA1 ASP 172 HB2 0.09 0.05 0.10 -0.04 2.71 2.91 3hkaA1 ASP 172 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 3hkaA1 PRO 173 HA -0.17 0.05 0.38 -0.51 4.44 4.19 3hkaA1 PRO 173 HB2 -1.77 0.06 -0.04 -0.04 2.28 0.49 3hkaA1 PRO 173 HB3 -0.51 0.07 0.02 -0.04 2.02 1.56 3hkaA1 PRO 173 HG2 0.10 0.03 -0.02 -0.04 2.03 2.10 3hkaA1 PRO 173 HG3 -0.03 0.05 -0.01 -0.04 2.03 2.00 3hkaA1 PRO 173 HD2 0.10 0.13 -0.19 -0.04 3.68 3.69 3hkaA1 PRO 173 HD3 0.08 0.04 0.03 -0.04 3.65 3.77 3hkaA1 LEU 174 H -0.19 0.25 -0.25 -0.55 8.37 7.63 3hkaA1 LEU 174 HA -0.08 0.04 0.37 -0.75 4.35 3.92 3hkaA1 LEU 174 HB2 0.32 -0.00 0.05 -0.04 1.64 1.98 3hkaA1 LEU 174 HB3 0.17 0.13 0.14 -0.04 1.64 2.03 3hkaA1 LEU 174 HG 0.09 -0.03 -0.28 -0.04 1.64 1.38 3hkaA1 LEU 174 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 3hkaA1 LEU 174 HD23 0.28 0.02 -0.05 -0.04 0.89 1.09 3hkaA1 LEU 175 H 0.03 0.50 -0.02 -0.55 8.37 8.34 3hkaA1 LEU 175 HA -0.01 0.09 0.54 -0.75 4.35 4.22 3hkaA1 LEU 175 HB2 0.07 0.05 0.06 -0.04 1.64 1.79 3hkaA1 LEU 175 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 3hkaA1 LEU 175 HG 0.03 -0.02 -0.00 -0.04 1.64 1.60 3hkaA1 LEU 175 HD13 0.06 0.01 -0.11 -0.04 0.93 0.85 3hkaA1 LEU 175 HD23 0.13 0.01 -0.10 -0.04 0.89 0.90 3hkaA1 ASN 176 H 0.01 0.72 0.09 -0.55 8.53 8.80 3hkaA1 ASN 176 HA 0.04 0.11 0.83 -0.75 4.76 4.99 3hkaA1 ASN 176 HB2 0.03 0.08 0.07 -0.04 2.88 3.02 3hkaA1 ASN 176 HB3 0.05 -0.04 0.12 -0.04 2.79 2.87 3hkaA1 ASN 176 HD21 0.07 0.35 0.18 -0.04 7.03 7.59 3hkaA1 ASN 176 HD22 0.07 -0.08 0.07 -0.04 7.74 7.76 3hkaA1 GLU 177 H -0.02 0.37 -0.24 -0.55 8.60 8.16 3hkaA1 GLU 177 HA -0.00 0.16 0.87 -0.75 4.29 4.56 3hkaA1 GLU 177 HB2 -0.09 0.13 0.19 -0.04 2.09 2.28 3hkaA1 GLU 177 HB3 -0.05 -0.09 0.20 -0.04 1.99 2.02 3hkaA1 GLU 177 HG2 -0.00 0.06 -0.10 -0.04 2.34 2.26 3hkaA1 GLU 177 HG3 -0.01 -0.09 -0.52 -0.04 2.34 1.68 3hkaA1 TYR 178 H 0.09 0.20 -0.21 -0.55 8.29 7.83 3hkaA1 TYR 178 HA -0.11 0.10 0.42 -0.75 4.56 4.22 3hkaA1 TYR 178 HB2 -0.09 0.26 0.13 -0.04 3.06 3.31 3hkaA1 TYR 178 HB3 -0.10 -0.12 0.08 -0.04 2.98 2.80 3hkaA1 TYR 178 HD2 -0.07 0.02 -0.01 -0.04 7.15 7.05 3hkaA1 TYR 178 HE2 0.10 0.05 -0.05 -0.04 6.85 6.90 3hkaA1 GLU 179 H 0.01 0.10 -0.15 -0.55 8.60 8.02 3hkaA1 GLU 179 HA -0.21 0.10 0.36 -0.75 4.29 3.79 3hkaA1 GLU 179 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 3hkaA1 GLU 179 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 3hkaA1 GLU 179 HG2 0.02 -0.08 0.06 -0.04 2.34 2.30 3hkaA1 GLU 179 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 3hkaA1 GLN 180 H -0.10 0.27 -0.41 -0.55 8.47 7.68 3hkaA1 GLN 180 HA 0.03 0.19 0.89 -0.75 4.36 4.71 3hkaA1 GLN 180 HB2 -0.05 0.07 0.12 -0.04 2.15 2.24 3hkaA1 GLN 180 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 3hkaA1 GLN 180 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.37 3hkaA1 GLN 180 HG3 0.00 0.03 -0.12 -0.04 2.39 2.27 3hkaA1 GLN 180 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 3hkaA1 GLN 180 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 3hkaA1 THR 181 H -0.16 0.62 0.21 -0.55 8.28 8.41 3hkaA1 THR 181 HA -0.14 0.03 0.42 -0.75 4.39 3.94 3hkaA1 THR 181 HB -0.16 0.03 -0.01 -0.04 4.32 4.15 3hkaA1 THR 181 HG23 -0.24 -0.04 -0.19 -0.04 1.22 0.71 3hkaA1 LYS 182 H -0.52 0.77 -0.08 -0.55 8.42 8.04 3hkaA1 LYS 182 HA -0.33 0.01 0.38 -0.75 4.32 3.62 3hkaA1 LYS 182 HB2 -0.51 -0.00 -0.01 -0.04 1.87 1.31 3hkaA1 LYS 182 HB3 -1.47 0.03 0.06 -0.04 1.79 0.37 3hkaA1 LYS 182 HG2 -0.76 0.04 -0.15 -0.04 1.46 0.55 3hkaA1 LYS 182 HG3 -0.98 -0.01 -0.22 -0.04 1.46 0.21 3hkaA1 LYS 182 HD2 -0.50 -0.09 -0.07 -0.04 1.69 0.99 3hkaA1 LYS 182 HD3 -0.43 0.02 -0.00 -0.04 1.68 1.23 3hkaA1 LYS 182 HE2 -0.21 -0.03 -0.17 -0.04 2.99 2.55 3hkaA1 LYS 182 HE3 -0.24 -0.02 -0.12 -0.04 2.99 2.56 3hkaA1 HIS 183 H -0.40 0.31 -0.40 -0.55 8.41 7.37 3hkaA1 HIS 183 HA -0.10 0.06 0.44 -0.75 4.63 4.28 3hkaA1 HIS 183 HB2 -0.12 0.15 0.08 -0.04 3.26 3.33 3hkaA1 HIS 183 HB3 -0.10 -0.03 0.05 -0.04 3.20 3.09 3hkaA1 HIS 183 HD2 -0.09 0.04 0.15 -0.04 6.97 7.03 3hkaA1 HIS 183 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.62 3hkaA1 ARG 184 H -0.17 0.31 -0.24 -0.55 8.46 7.81 3hkaA1 ARG 184 HA -0.43 0.06 0.49 -0.75 4.34 3.71 3hkaA1 ARG 184 HB2 -0.33 0.12 0.11 -0.04 1.90 1.75 3hkaA1 ARG 184 HB3 -1.00 -0.00 0.03 -0.04 1.80 0.79 3hkaA1 ARG 184 HG2 -0.18 -0.01 0.00 -0.04 1.67 1.44 3hkaA1 ARG 184 HG3 -0.12 0.05 0.07 -0.04 1.67 1.63 3hkaA1 ARG 184 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3hkaA1 ARG 184 HD3 0.08 -0.03 0.01 -0.04 3.22 3.24 3hkaA1 LEU 185 H -0.16 0.38 -0.15 -0.55 8.37 7.89 3hkaA1 LEU 185 HA 0.37 0.05 0.40 -0.75 4.35 4.43 3hkaA1 LEU 185 HB2 0.04 0.17 0.17 -0.04 1.64 1.98 3hkaA1 LEU 185 HB3 0.23 -0.02 0.03 -0.04 1.64 1.83 3hkaA1 LEU 185 HG -0.04 0.06 -0.03 -0.04 1.64 1.59 3hkaA1 LEU 185 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 3hkaA1 LEU 185 HD23 -0.33 -0.02 -0.06 -0.04 0.89 0.44 3hkaA1 ARG 186 H -0.01 0.41 -0.16 -0.55 8.46 8.14 3hkaA1 ARG 186 HA 0.10 0.09 0.28 -0.75 4.34 4.05 3hkaA1 ARG 186 HB2 0.02 0.14 0.18 -0.04 1.90 2.19 3hkaA1 ARG 186 HB3 0.04 -0.05 -0.03 -0.04 1.80 1.72 3hkaA1 ARG 186 HG2 0.06 -0.05 0.07 -0.04 1.67 1.70 3hkaA1 ARG 186 HG3 0.03 0.09 0.14 -0.04 1.67 1.89 3hkaA1 ARG 186 HD2 0.09 -0.06 -0.03 -0.04 3.22 3.18 3hkaA1 ARG 186 HD3 0.07 -0.06 -0.00 -0.04 3.22 3.19 3hkaA1 ASP 187 H -0.11 0.42 -0.22 -0.55 8.40 7.94 3hkaA1 ASP 187 HA 0.00 0.00 0.36 -0.75 4.63 4.24 3hkaA1 ASP 187 HB2 -0.37 0.13 0.11 -0.04 2.71 2.54 3hkaA1 ASP 187 HB3 -0.08 -0.05 0.07 -0.04 2.70 2.61 3hkaA1 TRP 188 H 0.14 0.30 -0.62 -0.55 7.97 7.24 3hkaA1 TRP 188 HA 0.09 0.11 0.69 -0.75 4.62 4.75 3hkaA1 TRP 188 HB2 0.43 0.05 0.14 -0.04 3.23 3.81 3hkaA1 TRP 188 HB3 0.32 -0.04 0.14 -0.04 3.23 3.60 3hkaA1 TRP 188 HD1 0.13 0.06 -0.10 -0.04 7.22 7.27 3hkaA1 TRP 188 HE1 0.15 -0.05 -0.05 -0.04 10.20 10.21 3hkaA1 TRP 188 HE3 0.36 -0.02 -0.08 -0.04 7.59 7.80 3hkaA1 TRP 188 HZ2 0.16 -0.03 -0.04 -0.04 7.44 7.49 3hkaA1 TRP 188 HZ3 -0.09 -0.08 -0.14 -0.04 7.13 6.78 3hkaA1 TRP 188 HH2 0.03 -0.10 -0.10 -0.04 7.19 6.98 3hkaA1 GLY 189 H 0.13 0.57 -0.35 -0.55 8.43 8.23 3hkaA1 GLY 189 HA2 0.01 -0.01 0.27 -0.51 4.01 3.76 3hkaA1 GLY 189 HA3 -0.09 0.13 0.68 -0.51 4.01 4.22 3hkaA1 TYR 190 H 0.23 0.62 -0.09 -0.55 8.29 8.49 3hkaA1 TYR 190 HA 0.13 0.10 0.68 -0.75 4.56 4.73 3hkaA1 TYR 190 HB2 0.21 -0.05 -0.00 -0.04 3.06 3.18 3hkaA1 TYR 190 HB3 0.18 -0.07 -0.10 -0.04 2.98 2.96 3hkaA1 TYR 190 HD2 0.38 0.00 -0.02 -0.04 7.15 7.47 3hkaA1 TYR 190 HE2 0.26 0.00 -0.15 -0.04 6.85 6.92 3hkaA1 LYS 191 H 0.10 0.29 0.01 -0.55 8.42 8.27 3hkaA1 LYS 191 HA 0.08 0.09 0.29 -0.75 4.32 4.02 3hkaA1 LYS 191 HB2 0.05 -0.03 0.15 -0.04 1.87 2.00 3hkaA1 LYS 191 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 3hkaA1 LYS 191 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 3hkaA1 LYS 191 HG3 0.04 0.17 -0.02 -0.04 1.46 1.61 3hkaA1 LYS 191 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 3hkaA1 LYS 191 HD3 0.02 -0.00 0.04 -0.04 1.68 1.71 3hkaA1 LYS 191 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 3hkaA1 LYS 191 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 3hkaA1 VAL 192 H 0.12 0.55 0.29 -0.55 8.24 8.65 3hkaA1 VAL 192 HA 0.08 -0.01 0.57 -0.75 4.13 4.01 3hkaA1 VAL 192 HB 0.24 -0.00 0.04 -0.04 2.12 2.35 3hkaA1 VAL 192 HG13 0.21 0.03 -0.08 -0.04 0.97 1.08 3hkaA1 VAL 192 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 3hkaA1 ASN 193 H 0.06 -0.02 0.15 -0.55 8.53 8.17 3hkaA1 ASN 193 HA 0.05 0.21 0.70 -0.75 4.76 4.97 3hkaA1 ASN 193 HB2 0.04 0.04 0.11 -0.04 2.88 3.02 3hkaA1 ASN 193 HB3 0.04 -0.11 0.16 -0.04 2.79 2.84 3hkaA1 ASN 193 HD21 -0.01 0.07 0.00 -0.04 7.03 7.05 3hkaA1 ASN 193 HD22 -0.02 -0.18 0.06 -0.04 7.74 7.55 3hkaA1 ASP 194 H 0.06 0.10 0.14 -0.55 8.40 8.15 3hkaA1 ASP 194 HA 0.06 0.11 0.38 -0.75 4.63 4.43 3hkaA1 ASP 194 HB2 0.05 -0.07 0.13 -0.04 2.71 2.79 3hkaA1 ASP 194 HB3 0.06 0.02 0.01 -0.04 2.70 2.74 3hkaA1 GLU 195 H 0.08 -0.01 -0.08 -0.55 8.60 8.05 3hkaA1 GLU 195 HA 0.16 0.23 0.81 -0.75 4.29 4.73 3hkaA1 GLU 195 HB2 0.11 0.02 0.02 -0.04 2.09 2.20 3hkaA1 GLU 195 HB3 0.08 0.04 -0.01 -0.04 1.99 2.06 3hkaA1 GLU 195 HG2 0.06 -0.07 0.02 -0.04 2.34 2.30 3hkaA1 GLU 195 HG3 0.06 -0.06 -0.26 -0.04 2.34 2.04 3hkaA1 TRP 196 H 0.31 0.17 0.06 -0.55 7.97 7.97 3hkaA1 TRP 196 HA 0.04 0.10 0.60 -0.75 4.62 4.61 3hkaA1 TRP 196 HB2 0.01 0.00 0.08 -0.04 3.23 3.28 3hkaA1 TRP 196 HB3 0.01 0.01 0.20 -0.04 3.23 3.41 3hkaA1 TRP 196 HD1 -0.00 0.00 -0.03 -0.04 7.22 7.15 3hkaA1 TRP 196 HE1 -0.01 0.07 -0.08 -0.04 10.20 10.14 3hkaA1 TRP 196 HE3 0.03 0.04 -0.11 -0.04 7.59 7.50 3hkaA1 TRP 196 HZ2 -0.05 0.08 -0.20 -0.04 7.44 7.23 3hkaA1 TRP 196 HZ3 -0.14 0.03 -0.11 -0.04 7.13 6.87 3hkaA1 TRP 196 HH2 -0.13 0.04 -0.11 -0.04 7.19 6.94 3hkaA1 ASN 197 H -0.18 0.19 0.18 -0.55 8.53 8.17 3hkaA1 ASN 197 HA -0.13 0.32 0.90 -0.75 4.76 5.10 3hkaA1 ASN 197 HB2 -0.06 -0.07 0.17 -0.04 2.88 2.87 3hkaA1 ASN 197 HB3 -0.02 0.09 -0.10 -0.04 2.79 2.72 3hkaA1 ASN 197 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 3hkaA1 ASN 197 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 3hkaA1 GLU 198 H -0.11 0.21 0.15 -0.55 8.60 8.31 3hkaA1 GLU 198 HA -0.17 0.13 0.36 -0.75 4.29 3.85 3hkaA1 GLU 198 HB2 -0.06 0.04 0.16 -0.04 2.09 2.19 3hkaA1 GLU 198 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.96 3hkaA1 GLU 198 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 3hkaA1 GLU 198 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.15 3hkaA1 GLY 199 H -0.10 0.05 -0.20 -0.55 8.43 7.64 3hkaA1 GLY 199 HA2 -0.05 0.12 0.39 -0.51 4.01 3.96 3hkaA1 GLY 199 HA3 -0.05 0.08 0.29 -0.51 4.01 3.82 3hkaA1 SER 200 H -0.20 0.03 -0.07 -0.55 8.46 7.67 3hkaA1 SER 200 HA -0.05 0.05 0.45 -0.75 4.49 4.18 3hkaA1 SER 200 HB2 -0.70 0.02 0.20 -0.04 3.95 3.43 3hkaA1 SER 200 HB3 -0.10 0.06 0.05 -0.04 3.93 3.90 3hkaA1 ILE 201 H -0.68 0.50 -0.17 -0.55 8.25 7.36 3hkaA1 ILE 201 HA -0.54 -0.01 0.29 -0.75 4.18 3.16 3hkaA1 ILE 201 HB -0.30 0.10 0.11 -0.04 1.89 1.75 3hkaA1 ILE 201 HG12 -0.68 -0.03 -0.09 -0.04 1.49 0.65 3hkaA1 ILE 201 HG13 -1.33 0.01 -0.11 -0.04 1.21 -0.27 3hkaA1 ILE 201 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.66 3hkaA1 ILE 201 HD13 -0.22 -0.01 -0.15 -0.04 0.88 0.46 3hkaA1 GLN 202 H -0.14 0.58 -0.06 -0.55 8.47 8.30 3hkaA1 GLN 202 HA -0.01 0.06 0.42 -0.75 4.36 4.08 3hkaA1 GLN 202 HB2 -0.02 0.05 0.16 -0.04 2.15 2.30 3hkaA1 GLN 202 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 3hkaA1 GLN 202 HG2 -0.06 0.17 0.12 -0.04 2.40 2.59 3hkaA1 GLN 202 HG3 -0.02 -0.07 0.00 -0.04 2.39 2.26 3hkaA1 GLN 202 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.97 3hkaA1 GLN 202 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.59 3hkaA1 GLU 203 H 0.00 0.60 -0.15 -0.55 8.60 8.50 3hkaA1 GLU 203 HA 0.19 0.05 0.45 -0.75 4.29 4.23 3hkaA1 GLU 203 HB2 0.11 0.08 -0.09 -0.04 2.09 2.15 3hkaA1 GLU 203 HB3 0.26 -0.10 -0.25 -0.04 1.99 1.86 3hkaA1 GLU 203 HG2 0.06 0.11 -0.01 -0.04 2.34 2.46 3hkaA1 GLU 203 HG3 0.10 0.02 -0.26 -0.04 2.34 2.16 3hkaA1 VAL 204 H 0.07 0.67 -0.09 -0.55 8.24 8.34 3hkaA1 VAL 204 HA 0.16 -0.00 0.42 -0.75 4.13 3.95 3hkaA1 VAL 204 HB 0.19 0.14 0.11 -0.04 2.12 2.51 3hkaA1 VAL 204 HG13 0.20 -0.03 -0.10 -0.04 0.97 1.01 3hkaA1 VAL 204 HG23 0.33 0.03 0.01 -0.04 0.95 1.28 3hkaA1 LYS 205 H 0.08 0.58 -0.19 -0.55 8.42 8.34 3hkaA1 LYS 205 HA 0.07 0.00 0.40 -0.75 4.32 4.05 3hkaA1 LYS 205 HB2 0.05 0.10 0.16 -0.04 1.87 2.14 3hkaA1 LYS 205 HB3 0.04 -0.02 0.05 -0.04 1.79 1.83 3hkaA1 LYS 205 HG2 0.06 -0.04 0.12 -0.04 1.46 1.56 3hkaA1 LYS 205 HG3 0.05 0.24 0.12 -0.04 1.46 1.83 3hkaA1 LYS 205 HD2 0.03 0.14 0.04 -0.04 1.69 1.86 3hkaA1 LYS 205 HD3 0.02 -0.10 -0.07 -0.04 1.68 1.48 3hkaA1 LYS 205 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 3hkaA1 LYS 205 HE3 0.04 0.04 0.06 -0.04 2.99 3.09 3hkaA1 ARG 206 H 0.12 0.47 -0.23 -0.55 8.46 8.27 3hkaA1 ARG 206 HA 0.09 0.02 0.42 -0.75 4.34 4.12 3hkaA1 ARG 206 HB2 0.17 0.15 0.22 -0.04 1.90 2.40 3hkaA1 ARG 206 HB3 0.37 0.02 0.01 -0.04 1.80 2.17 3hkaA1 ARG 206 HG2 0.10 -0.02 0.07 -0.04 1.67 1.78 3hkaA1 ARG 206 HG3 0.10 -0.02 0.01 -0.04 1.67 1.73 3hkaA1 ARG 206 HD2 0.21 -0.00 -0.05 -0.04 3.22 3.33 3hkaA1 ARG 206 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 3hkaA1 PHE 207 H 0.13 0.54 -0.22 -0.55 8.34 8.24 3hkaA1 PHE 207 HA -0.60 0.02 0.39 -0.75 4.62 3.68 3hkaA1 PHE 207 HB2 -0.71 -0.00 0.11 -0.04 3.15 2.51 3hkaA1 PHE 207 HB3 -0.11 0.22 0.23 -0.04 3.06 3.36 3hkaA1 PHE 207 HD2 -0.32 0.05 -0.05 -0.04 7.28 6.91 3hkaA1 PHE 207 HE2 0.14 -0.01 -0.06 -0.04 7.38 7.40 3hkaA1 PHE 207 HZ -0.67 -0.08 -0.08 -0.04 7.32 6.45 3hkaA1 LEU 208 H 0.14 0.54 -0.12 -0.55 8.37 8.39 3hkaA1 LEU 208 HA -0.10 -0.04 0.37 -0.75 4.35 3.83 3hkaA1 LEU 208 HB2 0.01 0.15 0.14 -0.04 1.64 1.89 3hkaA1 LEU 208 HB3 -0.04 0.00 -0.02 -0.04 1.64 1.53 3hkaA1 LEU 208 HG 0.21 0.19 0.03 -0.04 1.64 2.03 3hkaA1 LEU 208 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 3hkaA1 LEU 208 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.92 3hkaA1 THR 209 H -0.03 0.65 -0.11 -0.55 8.28 8.24 3hkaA1 THR 209 HA -0.18 0.05 0.41 -0.75 4.39 3.91 3hkaA1 THR 209 HB 0.00 0.04 0.14 -0.04 4.32 4.46 3hkaA1 THR 209 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 3hkaA1 ASP 210 H -0.09 0.73 -0.11 -0.55 8.40 8.39 3hkaA1 ASP 210 HA -0.15 0.02 0.42 -0.75 4.63 4.16 3hkaA1 ASP 210 HB2 -0.22 0.10 0.19 -0.04 2.71 2.73 3hkaA1 ASP 210 HB3 -0.36 -0.06 0.01 -0.04 2.70 2.25 3hkaA1 TRP 211 H -0.22 0.50 -0.17 -0.55 7.97 7.52 3hkaA1 TRP 211 HA -0.33 0.03 0.53 -0.75 4.62 4.10 3hkaA1 TRP 211 HB2 -0.53 0.15 0.14 -0.04 3.23 2.95 3hkaA1 TRP 211 HB3 -0.43 -0.07 0.01 -0.04 3.23 2.70 3hkaA1 TRP 211 HD1 -1.70 0.15 0.00 -0.04 7.22 5.64 3hkaA1 TRP 211 HE1 -0.55 -0.02 -0.03 -0.04 10.20 9.56 3hkaA1 TRP 211 HE3 -0.63 -0.02 0.04 -0.04 7.59 6.95 3hkaA1 TRP 211 HZ2 -0.48 0.02 0.00 -0.04 7.44 6.94 3hkaA1 TRP 211 HZ3 -0.64 0.01 -0.04 -0.04 7.13 6.41 3hkaA1 TRP 211 HH2 -0.10 -0.00 0.04 -0.04 7.19 7.08 3hkaA1 ILE 212 H -0.09 0.52 -0.13 -0.55 8.25 8.00 3hkaA1 ILE 212 HA -0.07 -0.02 0.47 -0.75 4.18 3.80 3hkaA1 ILE 212 HB -0.17 0.07 0.18 -0.04 1.89 1.93 3hkaA1 ILE 212 HG12 -0.12 -0.05 -0.01 -0.04 1.49 1.28 3hkaA1 ILE 212 HG13 -0.12 0.21 0.07 -0.04 1.21 1.33 3hkaA1 ILE 212 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 3hkaA1 ILE 212 HD13 -0.32 -0.03 -0.16 -0.04 0.88 0.33 3hkaA1 GLU 213 H -0.10 0.55 -0.21 -0.55 8.60 8.29 3hkaA1 GLU 213 HA -0.01 0.04 0.41 -0.75 4.29 3.97 3hkaA1 GLU 213 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.12 3hkaA1 GLU 213 HB3 -0.11 0.16 0.18 -0.04 1.99 2.17 3hkaA1 GLU 213 HG2 -0.05 0.03 -0.18 -0.04 2.34 2.10 3hkaA1 GLU 213 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 3hkaA1 ARG 214 H -0.17 0.26 -0.20 -0.55 8.46 7.79 3hkaA1 ARG 214 HA -0.04 0.07 0.50 -0.75 4.34 4.11 3hkaA1 ARG 214 HB2 -0.44 0.07 0.21 -0.04 1.90 1.70 3hkaA1 ARG 214 HB3 -0.20 -0.06 -0.02 -0.04 1.80 1.48 3hkaA1 ARG 214 HG2 -0.20 -0.00 0.01 -0.04 1.67 1.44 3hkaA1 ARG 214 HG3 -0.55 -0.08 -0.03 -0.04 1.67 0.97 3hkaA1 ARG 214 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.15 3hkaA1 ARG 214 HD3 0.17 -0.12 -0.08 -0.04 3.22 3.16 3hkaA1 MET 215 H -0.13 0.62 0.01 -0.55 8.47 8.42 3hkaA1 MET 215 HA -0.06 0.14 0.67 -0.75 4.52 4.52 3hkaA1 MET 215 HB2 -0.22 0.08 0.02 -0.04 2.15 1.99 3hkaA1 MET 215 HB3 -0.31 -0.15 -0.07 -0.04 2.03 1.45 3hkaA1 MET 215 HG2 -2.37 -0.03 -0.08 -0.04 2.63 0.11 3hkaA1 MET 215 HG3 -0.42 0.06 0.02 -0.04 2.56 2.18 3hkaA1 MET 215 HE3 -1.13 -0.04 -0.14 -0.04 2.10 0.75 3hkaA1 ASP 216 H -0.02 0.50 -0.08 -0.55 8.40 8.25 3hkaA1 ASP 216 HA 0.03 0.10 0.34 -0.75 4.63 4.35 3hkaA1 ASP 216 HB2 0.07 0.03 -0.11 -0.04 2.71 2.65 3hkaA1 ASP 216 HB3 0.11 0.11 0.03 -0.04 2.70 2.90 3hkaA1 PRO 217 HA 0.00 0.21 0.37 -0.51 4.44 4.52 3hkaA1 PRO 217 HB2 -0.09 0.02 -0.00 -0.04 2.28 2.16 3hkaA1 PRO 217 HB3 -0.10 -0.14 -0.17 -0.04 2.02 1.58 3hkaA1 PRO 217 HG2 -0.03 0.12 -0.06 -0.04 2.03 2.02 3hkaA1 PRO 217 HG3 -0.07 -0.06 -0.03 -0.04 2.03 1.84 3hkaA1 PRO 217 HD2 -0.02 0.21 0.21 -0.04 3.68 4.04 3hkaA1 PRO 217 HD3 -0.06 -0.00 0.11 -0.04 3.65 3.66 3hkaA1 VAL 218 H -0.05 0.53 0.36 -0.55 8.24 8.53 3hkaA1 VAL 218 HA 0.06 0.19 0.57 -0.75 4.13 4.20 3hkaA1 VAL 218 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 3hkaA1 VAL 218 HG13 0.25 -0.00 0.03 -0.04 0.97 1.21 3hkaA1 VAL 218 HG23 -0.18 0.03 -0.02 -0.04 0.95 0.74 3hkaA1 TYR 219 H -0.18 0.07 -0.02 -0.55 8.29 7.61 3hkaA1 TYR 219 HA -0.01 0.23 0.33 -0.75 4.56 4.35 3hkaA1 TYR 219 HB2 0.00 0.08 -0.04 -0.04 3.06 3.06 3hkaA1 TYR 219 HB3 -0.02 0.25 -0.04 -0.04 2.98 3.13 3hkaA1 TYR 219 HD2 0.04 0.07 -0.56 -0.04 7.15 6.67 3hkaA1 TYR 219 HE2 -0.13 -0.04 -0.15 -0.04 6.85 6.49 3hkaA1 MET 220 H 0.21 0.65 0.27 -0.55 8.47 9.06 3hkaA1 MET 220 HA 0.10 0.12 0.91 -0.75 4.52 4.90 3hkaA1 MET 220 HB2 0.11 0.07 0.14 -0.04 2.15 2.43 3hkaA1 MET 220 HB3 0.10 -0.07 0.08 -0.04 2.03 2.10 3hkaA1 MET 220 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.57 3hkaA1 MET 220 HG3 0.00 0.08 -0.10 -0.04 2.56 2.50 3hkaA1 MET 220 HE3 -0.10 0.04 -0.07 -0.04 2.10 1.93 3hkaA1 ALA 221 H 0.16 0.61 0.27 -0.55 8.40 8.89 3hkaA1 ALA 221 HA 0.10 0.40 1.02 -0.75 4.34 5.10 3hkaA1 ALA 221 HB3 0.14 -0.02 -0.18 -0.04 1.41 1.31 3hkaA1 VAL 222 H -0.10 0.60 0.27 -0.55 8.24 8.46 3hkaA1 VAL 222 HA 0.06 -0.11 0.61 -0.75 4.13 3.93 3hkaA1 VAL 222 HB 0.20 0.08 -0.24 -0.04 2.12 2.11 3hkaA1 VAL 222 HG13 -0.05 0.04 -0.16 -0.04 0.97 0.76 3hkaA1 VAL 222 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 3hkaA1 SER 223 H 0.06 0.09 0.20 -0.55 8.46 8.26 3hkaA1 SER 223 HA -0.03 0.24 1.00 -0.75 4.49 4.94 3hkaA1 SER 223 HB2 0.41 0.06 0.10 -0.04 3.95 4.48 3hkaA1 SER 223 HB3 0.18 -0.02 0.05 -0.04 3.93 4.10 3hkaA1 LEU 224 H 0.05 0.77 0.39 -0.55 8.37 9.03 3hkaA1 LEU 224 HA 0.04 0.20 0.97 -0.75 4.35 4.81 3hkaA1 LEU 224 HB2 -0.25 -0.05 -0.04 -0.04 1.64 1.25 3hkaA1 LEU 224 HB3 -0.15 0.03 0.04 -0.04 1.64 1.52 3hkaA1 LEU 224 HG -0.21 -0.09 -0.74 -0.04 1.64 0.55 3hkaA1 LEU 224 HD13 -1.13 0.01 -0.18 -0.04 0.93 -0.41 3hkaA1 LEU 224 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 3hkaA1 PRO 225 HA 0.08 0.44 0.53 -0.51 4.44 4.97 3hkaA1 PRO 225 HB2 0.07 -0.06 0.06 -0.04 2.28 2.30 3hkaA1 PRO 225 HB3 0.08 0.08 0.14 -0.04 2.02 2.28 3hkaA1 PRO 225 HG2 0.15 -0.08 -0.07 -0.04 2.03 1.99 3hkaA1 PRO 225 HG3 0.10 0.09 0.04 -0.04 2.03 2.22 3hkaA1 PRO 225 HD2 0.14 0.09 0.20 -0.04 3.68 4.07 3hkaA1 PRO 225 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 3hkaA1 PRO 226 HA 0.04 0.05 0.25 -0.51 4.44 4.27 3hkaA1 PRO 226 HB2 -0.01 0.04 -0.12 -0.04 2.28 2.15 3hkaA1 PRO 226 HB3 -0.03 0.08 -0.39 -0.04 2.02 1.63 3hkaA1 PRO 226 HG2 -0.07 0.04 -0.17 -0.04 2.03 1.79 3hkaA1 PRO 226 HG3 -0.07 0.18 -0.07 -0.04 2.03 2.03 3hkaA1 PRO 226 HD2 0.02 0.10 0.02 -0.04 3.68 3.78 3hkaA1 PRO 226 HD3 0.01 0.27 -0.38 -0.04 3.65 3.51 3hkaA1 THR 227 H 0.06 0.05 -0.43 -0.55 8.28 7.42 3hkaA1 THR 227 HA 0.03 0.16 0.50 -0.75 4.39 4.33 3hkaA1 THR 227 HB 0.02 0.02 0.09 -0.04 4.32 4.40 3hkaA1 THR 227 HG23 0.02 0.00 -0.05 -0.04 1.22 1.15 3hkaA1 PHE 228 H 0.21 0.39 -0.53 -0.55 8.34 7.86 3hkaA1 PHE 228 HA 0.03 -0.05 0.31 -0.75 4.62 4.16 3hkaA1 PHE 228 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 3hkaA1 PHE 228 HB3 0.03 -0.00 0.02 -0.04 3.06 3.06 3hkaA1 PHE 228 HD2 0.04 -0.04 -0.12 -0.04 7.28 7.12 3hkaA1 PHE 228 HE2 0.07 -0.01 -0.23 -0.04 7.38 7.17 3hkaA1 PHE 228 HZ 0.05 0.05 -0.22 -0.04 7.32 7.16 3hkaA1 SER 229 H -0.38 0.15 0.20 -0.55 8.46 7.89 3hkaA1 SER 229 HA -0.36 0.08 0.83 -0.75 4.49 4.29 3hkaA1 SER 229 HB2 -0.18 -0.07 0.03 -0.04 3.95 3.69 3hkaA1 SER 229 HB3 -0.18 0.06 0.01 -0.04 3.93 3.77 3hkaA1 PHE 230 H -0.22 0.23 0.06 -0.55 8.34 7.86 3hkaA1 PHE 230 HA -0.24 -0.09 0.20 -0.75 4.62 3.74 3hkaA1 PHE 230 HB2 -0.38 0.05 -0.26 -0.04 3.15 2.52 3hkaA1 PHE 230 HB3 -0.17 0.03 -0.05 -0.04 3.06 2.84 3hkaA1 PHE 230 HD2 0.02 0.00 -0.22 -0.04 7.28 7.04 3hkaA1 PHE 230 HE2 0.25 0.04 -0.04 -0.04 7.38 7.59 3hkaA1 PHE 230 HZ 0.11 0.03 -0.05 -0.04 7.32 7.37 3hkaA1 PRO 231 HA -1.73 0.09 0.32 -0.51 4.44 2.60 3hkaA1 PRO 231 HB2 -0.37 0.00 -0.07 -0.04 2.28 1.80 3hkaA1 PRO 231 HB3 -0.51 0.03 0.04 -0.04 2.02 1.54 3hkaA1 PRO 231 HG2 -0.37 0.06 0.04 -0.04 2.03 1.72 3hkaA1 PRO 231 HG3 -0.59 0.09 0.01 -0.04 2.03 1.49 3hkaA1 PRO 231 HD2 -0.47 0.04 0.22 -0.04 3.68 3.42 3hkaA1 PRO 231 HD3 -1.40 0.21 0.34 -0.04 3.65 2.75 3hkaA1 GLU 232 H -0.49 0.27 0.08 -0.55 8.60 7.91 3hkaA1 GLU 232 HA -0.20 0.11 0.45 -0.75 4.29 3.90 3hkaA1 GLU 232 HB2 -0.21 0.20 -0.37 -0.04 2.09 1.67 3hkaA1 GLU 232 HB3 -0.16 -0.10 -0.02 -0.04 1.99 1.67 3hkaA1 GLU 232 HG2 -0.11 -0.10 -0.37 -0.04 2.34 1.73 3hkaA1 GLU 232 HG3 -0.12 0.05 -0.02 -0.04 2.34 2.22 3hkaA1 GLU 233 H -0.12 0.22 0.03 -0.55 8.60 8.19 3hkaA1 GLU 233 HA -0.13 0.15 0.70 -0.75 4.29 4.26 3hkaA1 GLU 233 HB2 -0.07 0.01 0.20 -0.04 2.09 2.18 3hkaA1 GLU 233 HB3 -0.06 0.02 0.16 -0.04 1.99 2.07 3hkaA1 GLU 233 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.16 3hkaA1 GLU 233 HG3 -0.05 0.03 0.02 -0.04 2.34 2.31 3hkaA1 SER 234 H -0.15 0.49 0.07 -0.55 8.46 8.33 3hkaA1 SER 234 HA -0.09 0.22 0.68 -0.75 4.49 4.54 3hkaA1 SER 234 HB2 -0.06 -0.01 0.14 -0.04 3.95 3.99 3hkaA1 SER 234 HB3 -0.07 0.13 -0.15 -0.04 3.93 3.80 3hkaA1 ASN 235 H -0.11 0.21 0.17 -0.55 8.53 8.25 3hkaA1 ASN 235 HA -0.50 0.10 0.46 -0.75 4.76 4.07 3hkaA1 ASN 235 HB2 -0.06 -0.01 0.17 -0.04 2.88 2.94 3hkaA1 ASN 235 HB3 -0.30 0.09 0.06 -0.04 2.79 2.59 3hkaA1 ASN 235 HD21 0.09 0.09 0.03 -0.04 7.03 7.19 3hkaA1 ASN 235 HD22 0.07 -0.07 0.06 -0.04 7.74 7.77 3hkaA1 ARG 236 H -0.08 0.08 -0.04 -0.55 8.46 7.86 3hkaA1 ARG 236 HA -0.07 0.10 0.48 -0.75 4.34 4.11 3hkaA1 ARG 236 HB2 0.04 0.29 0.19 -0.04 1.90 2.37 3hkaA1 ARG 236 HB3 0.05 -0.09 0.09 -0.04 1.80 1.80 3hkaA1 ARG 236 HG2 0.25 0.02 -0.22 -0.04 1.67 1.69 3hkaA1 ARG 236 HG3 0.12 -0.04 0.01 -0.04 1.67 1.72 3hkaA1 ARG 236 HD2 0.21 0.01 -0.10 -0.04 3.22 3.30 3hkaA1 ARG 236 HD3 0.12 0.02 -0.13 -0.04 3.22 3.19 3hkaA1 GLY 237 H -0.08 -0.03 -0.27 -0.55 8.43 7.51 3hkaA1 GLY 237 HA2 0.11 0.06 0.43 -0.51 4.01 4.10 3hkaA1 GLY 237 HA3 -0.13 0.27 0.44 -0.51 4.01 4.08 3hkaA1 ARG 238 H -0.30 0.52 -0.03 -0.55 8.46 8.10 3hkaA1 ARG 238 HA -0.11 0.06 0.54 -0.75 4.34 4.09 3hkaA1 ARG 238 HB2 -1.05 0.04 0.15 -0.04 1.90 1.01 3hkaA1 ARG 238 HB3 -1.01 -0.02 0.03 -0.04 1.80 0.76 3hkaA1 ARG 238 HG2 -0.18 0.00 0.04 -0.04 1.67 1.49 3hkaA1 ARG 238 HG3 -0.31 0.09 0.11 -0.04 1.67 1.52 3hkaA1 ARG 238 HD2 -0.53 0.00 -0.00 -0.04 3.22 2.65 3hkaA1 ARG 238 HD3 -0.11 -0.00 -0.02 -0.04 3.22 3.05 3hkaA1 ILE 239 H -0.40 0.63 -0.03 -0.55 8.25 7.90 3hkaA1 ILE 239 HA 0.03 0.02 0.38 -0.75 4.18 3.86 3hkaA1 ILE 239 HB -0.17 0.07 0.16 -0.04 1.89 1.91 3hkaA1 ILE 239 HG12 -0.44 -0.05 -0.00 -0.04 1.49 0.96 3hkaA1 ILE 239 HG13 -0.86 0.14 0.13 -0.04 1.21 0.57 3hkaA1 ILE 239 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.70 3hkaA1 ILE 239 HD13 -0.57 -0.04 -0.08 -0.04 0.88 0.15 3hkaA1 ILE 240 H 0.01 0.56 -0.10 -0.55 8.25 8.17 3hkaA1 ILE 240 HA -0.09 -0.04 0.42 -0.75 4.18 3.72 3hkaA1 ILE 240 HB 0.32 0.08 0.15 -0.04 1.89 2.40 3hkaA1 ILE 240 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 3hkaA1 ILE 240 HG13 0.09 0.10 0.10 -0.04 1.21 1.46 3hkaA1 ILE 240 HG23 -0.16 0.01 -0.17 -0.04 0.93 0.57 3hkaA1 ILE 240 HD13 0.35 -0.02 -0.10 -0.04 0.88 1.06 3hkaA1 ARG 241 H 0.19 0.40 -0.18 -0.55 8.46 8.32 3hkaA1 ARG 241 HA 0.16 0.08 0.40 -0.75 4.34 4.23 3hkaA1 ARG 241 HB2 0.29 -0.01 0.14 -0.04 1.90 2.28 3hkaA1 ARG 241 HB3 0.15 -0.01 0.21 -0.04 1.80 2.10 3hkaA1 ARG 241 HG2 0.21 0.04 -0.26 -0.04 1.67 1.62 3hkaA1 ARG 241 HG3 0.35 0.01 -0.00 -0.04 1.67 1.99 3hkaA1 ARG 241 HD2 0.13 0.00 -0.04 -0.04 3.22 3.27 3hkaA1 ARG 241 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 3hkaA1 ASP 242 H 0.20 0.72 0.07 -0.55 8.40 8.83 3hkaA1 ASP 242 HA 0.16 0.16 0.64 -0.75 4.63 4.83 3hkaA1 ASP 242 HB2 0.55 0.02 0.04 -0.04 2.71 3.28 3hkaA1 ASP 242 HB3 0.20 -0.06 0.06 -0.04 2.70 2.86 3hkaA1 CYS 243 H 0.13 0.42 -0.17 -0.55 8.50 8.33 3hkaA1 CYS 243 HA 0.08 0.24 1.13 -0.75 4.58 5.27 3hkaA1 CYS 243 HB2 0.12 0.03 0.15 -0.04 2.97 3.23 3hkaA1 CYS 243 HB3 0.11 -0.03 -0.11 -0.04 2.97 2.90 3hkaA1 LEU 244 H -0.02 0.42 0.17 -0.55 8.37 8.40 3hkaA1 LEU 244 HA -0.11 0.03 0.38 -0.75 4.35 3.90 3hkaA1 LEU 244 HB2 -0.16 -0.08 0.04 -0.04 1.64 1.39 3hkaA1 LEU 244 HB3 -0.31 0.05 0.18 -0.04 1.64 1.51 3hkaA1 LEU 244 HG -0.75 -0.07 -0.07 -0.04 1.64 0.70 3hkaA1 LEU 244 HD13 -0.81 0.01 -0.23 -0.04 0.93 -0.14 3hkaA1 LEU 244 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 3hkaA1 LEU 245 H -0.16 0.57 0.05 -0.55 8.37 8.28 3hkaA1 LEU 245 HA -0.22 0.05 0.38 -0.75 4.35 3.81 3hkaA1 LEU 245 HB2 -0.17 0.16 0.12 -0.04 1.64 1.71 3hkaA1 LEU 245 HB3 -0.26 -0.02 -0.02 -0.04 1.64 1.31 3hkaA1 LEU 245 HG -0.30 0.01 0.03 -0.04 1.64 1.34 3hkaA1 LEU 245 HD13 -0.98 -0.02 -0.10 -0.04 0.93 -0.21 3hkaA1 LEU 245 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.60 3hkaA1 PRO 246 HA 0.04 0.04 0.41 -0.51 4.44 4.42 3hkaA1 PRO 246 HB2 0.04 0.07 -0.00 -0.04 2.28 2.34 3hkaA1 PRO 246 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 3hkaA1 PRO 246 HG2 0.07 0.13 -0.11 -0.04 2.03 2.07 3hkaA1 PRO 246 HG3 0.08 0.00 0.01 -0.04 2.03 2.08 3hkaA1 PRO 246 HD2 0.01 -0.00 -0.70 -0.04 3.68 2.95 3hkaA1 PRO 246 HD3 -0.01 0.21 -0.06 -0.04 3.65 3.76 3hkaA1 VAL 247 H -0.01 0.52 -0.20 -0.55 8.24 8.00 3hkaA1 VAL 247 HA 0.07 -0.00 0.43 -0.75 4.13 3.87 3hkaA1 VAL 247 HB -0.06 0.10 0.13 -0.04 2.12 2.24 3hkaA1 VAL 247 HG13 -0.21 -0.02 -0.15 -0.04 0.97 0.54 3hkaA1 VAL 247 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 3hkaA1 ALA 248 H -0.08 0.61 -0.10 -0.55 8.40 8.28 3hkaA1 ALA 248 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 3hkaA1 ALA 248 HB3 -0.15 0.08 0.10 -0.04 1.41 1.40 3hkaA1 GLU 249 H -0.03 0.52 -0.16 -0.55 8.60 8.38 3hkaA1 GLU 249 HA -0.03 0.15 0.47 -0.75 4.29 4.12 3hkaA1 GLU 249 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 3hkaA1 GLU 249 HB3 0.02 0.03 0.16 -0.04 1.99 2.17 3hkaA1 GLU 249 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.08 3hkaA1 GLU 249 HG3 0.01 0.16 -0.01 -0.04 2.34 2.46 3hkaA1 LYS 250 H 0.05 0.54 -0.03 -0.55 8.42 8.43 3hkaA1 LYS 250 HA -0.00 -0.02 0.37 -0.75 4.32 3.91 3hkaA1 LYS 250 HB2 0.06 -0.02 0.14 -0.04 1.87 2.01 3hkaA1 LYS 250 HB3 0.22 0.08 0.15 -0.04 1.79 2.20 3hkaA1 LYS 250 HG2 -0.23 0.04 -0.15 -0.04 1.46 1.08 3hkaA1 LYS 250 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 3hkaA1 LYS 250 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.64 3hkaA1 LYS 250 HD3 0.13 0.00 -0.02 -0.04 1.68 1.75 3hkaA1 LYS 250 HE2 -0.12 0.03 -0.03 -0.04 2.99 2.83 3hkaA1 LYS 250 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3hkaA1 HIS 251 H 0.23 0.47 -0.26 -0.55 8.41 8.31 3hkaA1 HIS 251 HA -0.02 0.10 0.75 -0.75 4.63 4.70 3hkaA1 HIS 251 HB2 -0.03 0.04 0.05 -0.04 3.26 3.28 3hkaA1 HIS 251 HB3 -0.02 0.00 0.11 -0.04 3.20 3.25 3hkaA1 HIS 251 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 3hkaA1 HIS 251 HE1 -0.01 -0.09 -0.02 -0.04 7.75 7.59 3hkaA1 ASN 252 H 0.02 0.34 -0.49 -0.55 8.53 7.86 3hkaA1 ASN 252 HA -0.05 0.02 0.38 -0.75 4.76 4.36 3hkaA1 ASN 252 HB2 -0.03 -0.07 -0.06 -0.04 2.88 2.68 3hkaA1 ASN 252 HB3 -0.03 0.11 0.05 -0.04 2.79 2.89 3hkaA1 ASN 252 HD21 -0.07 -0.06 0.03 -0.04 7.03 6.89 3hkaA1 ASN 252 HD22 -0.05 -0.06 0.05 -0.04 7.74 7.65 3hkaA1 ILE 253 H -0.01 0.40 -0.06 -0.55 8.25 8.03 3hkaA1 ILE 253 HA -0.03 0.33 0.87 -0.75 4.18 4.60 3hkaA1 ILE 253 HB -0.02 -0.17 0.05 -0.04 1.89 1.71 3hkaA1 ILE 253 HG12 0.03 0.17 -0.10 -0.04 1.49 1.54 3hkaA1 ILE 253 HG13 0.07 0.08 -0.29 -0.04 1.21 1.03 3hkaA1 ILE 253 HG23 0.03 0.05 -0.20 -0.04 0.93 0.77 3hkaA1 ILE 253 HD13 -0.02 -0.06 -0.07 -0.04 0.88 0.68 3hkaA1 PRO 254 HA -0.13 0.15 0.52 -0.51 4.44 4.46 3hkaA1 PRO 254 HB2 0.04 -0.12 -0.08 -0.04 2.28 2.07 3hkaA1 PRO 254 HB3 0.03 -0.05 -0.18 -0.04 2.02 1.79 3hkaA1 PRO 254 HG2 -0.12 -0.03 -0.01 -0.04 2.03 1.83 3hkaA1 PRO 254 HG3 -0.32 0.14 -0.03 -0.04 2.03 1.78 3hkaA1 PRO 254 HD2 0.02 0.28 0.39 -0.04 3.68 4.34 3hkaA1 PRO 254 HD3 -0.08 0.43 0.38 -0.04 3.65 4.33 3hkaA1 PHE 255 H -0.06 0.69 0.33 -0.55 8.34 8.75 3hkaA1 PHE 255 HA -0.06 0.16 0.97 -0.75 4.62 4.94 3hkaA1 PHE 255 HB2 -0.21 0.04 -0.01 -0.04 3.15 2.94 3hkaA1 PHE 255 HB3 -0.31 0.05 0.18 -0.04 3.06 2.94 3hkaA1 PHE 255 HD2 0.07 0.11 -0.09 -0.04 7.28 7.32 3hkaA1 PHE 255 HE2 -0.01 -0.08 -0.21 -0.04 7.38 7.03 3hkaA1 PHE 255 HZ -0.04 -0.12 -0.16 -0.04 7.32 6.95 3hkaA1 ALA 256 H 0.00 0.85 0.35 -0.55 8.40 9.06 3hkaA1 ALA 256 HA -0.27 0.34 1.01 -0.75 4.34 4.66 3hkaA1 ALA 256 HB3 -0.56 -0.03 -0.03 -0.04 1.41 0.76 3hkaA1 MET 257 H -0.28 0.83 0.43 -0.55 8.47 8.91 3hkaA1 MET 257 HA -0.44 0.20 1.00 -0.75 4.52 4.53 3hkaA1 MET 257 HB2 -0.31 0.01 0.12 -0.04 2.15 1.93 3hkaA1 MET 257 HB3 -0.43 -0.11 -0.07 -0.04 2.03 1.38 3hkaA1 MET 257 HG2 -1.02 -0.02 -0.23 -0.04 2.63 1.33 3hkaA1 MET 257 HG3 -0.84 0.14 -0.32 -0.04 2.56 1.50 3hkaA1 MET 257 HE3 -0.14 0.03 -0.11 -0.04 2.10 1.83 3hkaA1 MET 258 H -0.29 0.61 0.31 -0.55 8.47 8.55 3hkaA1 MET 258 HA -0.52 0.35 0.95 -0.75 4.52 4.55 3hkaA1 MET 258 HB2 -0.53 -0.15 0.21 -0.04 2.15 1.65 3hkaA1 MET 258 HB3 -2.10 -0.02 -0.00 -0.04 2.03 -0.13 3hkaA1 MET 258 HG2 -0.49 0.10 -0.36 -0.04 2.63 1.84 3hkaA1 MET 258 HG3 -0.42 0.04 -0.21 -0.04 2.56 1.93 3hkaA1 MET 258 HE3 -0.31 -0.02 -0.17 -0.04 2.10 1.56 3hkaA1 ILE 259 H -0.06 0.56 0.25 -0.55 8.25 8.46 3hkaA1 ILE 259 HA 0.07 0.12 0.96 -0.75 4.18 4.57 3hkaA1 ILE 259 HB 0.01 0.01 0.06 -0.04 1.89 1.93 3hkaA1 ILE 259 HG12 -0.31 -0.01 -0.16 -0.04 1.49 0.98 3hkaA1 ILE 259 HG13 -0.21 -0.09 -0.36 -0.04 1.21 0.51 3hkaA1 ILE 259 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 3hkaA1 ILE 259 HD13 -0.08 0.03 -0.11 -0.04 0.88 0.67 3hkaA1 GLY 260 H 0.12 0.56 0.12 -0.55 8.43 8.69 3hkaA1 GLY 260 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 3hkaA1 GLY 260 HA3 0.05 -0.01 1.05 -0.51 4.01 4.60 3hkaA1 VAL 261 H 0.18 0.33 0.11 -0.55 8.24 8.31 3hkaA1 VAL 261 HA -0.18 0.26 0.77 -0.75 4.13 4.23 3hkaA1 VAL 261 HB 0.10 -0.00 -0.05 -0.04 2.12 2.13 3hkaA1 VAL 261 HG13 0.31 0.01 -0.09 -0.04 0.97 1.16 3hkaA1 VAL 261 HG23 0.10 0.00 -0.24 -0.04 0.95 0.77 3hkaA1 LYS 262 H -0.10 0.66 0.05 -0.55 8.42 8.48 3hkaA1 LYS 262 HA 0.04 0.10 0.76 -0.75 4.32 4.47 3hkaA1 LYS 262 HB2 -0.04 0.01 -0.15 -0.04 1.87 1.65 3hkaA1 LYS 262 HB3 0.06 -0.11 -0.01 -0.04 1.79 1.68 3hkaA1 LYS 262 HG2 0.08 0.08 -0.19 -0.04 1.46 1.39 3hkaA1 LYS 262 HG3 0.05 -0.00 -0.02 -0.04 1.46 1.44 3hkaA1 LYS 262 HD2 0.06 -0.02 -0.07 -0.04 1.69 1.62 3hkaA1 LYS 262 HD3 0.22 -0.01 -0.05 -0.04 1.68 1.79 3hkaA1 LYS 262 HE2 0.06 0.05 -0.05 -0.04 2.99 3.00 3hkaA1 LYS 262 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 3hkaA1 LYS 263 H 0.08 0.18 -0.04 -0.55 8.42 8.09 3hkaA1 LYS 263 HA 0.12 -0.03 0.37 -0.75 4.32 4.02 3hkaA1 LYS 263 HB2 0.08 0.03 0.02 -0.04 1.87 1.96 3hkaA1 LYS 263 HB3 0.10 0.02 -0.06 -0.04 1.79 1.82 3hkaA1 LYS 263 HG2 0.12 0.03 -0.09 -0.04 1.46 1.48 3hkaA1 LYS 263 HG3 0.11 0.03 -0.05 -0.04 1.46 1.51 3hkaA1 LYS 263 HD2 0.21 -0.05 -0.14 -0.04 1.69 1.67 3hkaA1 LYS 263 HD3 0.23 0.01 -0.12 -0.04 1.68 1.76 3hkaA1 LYS 263 HE2 0.14 0.01 -0.06 -0.04 2.99 3.03 3hkaA1 LYS 263 HE3 0.13 -0.00 -0.05 -0.04 2.99 3.03 3hkaA1 ARG 264 H 0.11 0.06 -0.00 -0.55 8.46 8.07 3hkaA1 ARG 264 HA 0.09 0.08 0.15 -0.75 4.34 3.90 3hkaA1 ARG 264 HB2 0.06 0.10 -0.15 -0.04 1.90 1.87 3hkaA1 ARG 264 HB3 0.06 -0.03 0.09 -0.04 1.80 1.89 3hkaA1 ARG 264 HG2 0.08 -0.10 -0.13 -0.04 1.67 1.47 3hkaA1 ARG 264 HG3 0.05 0.03 -0.07 -0.04 1.67 1.64 3hkaA1 ARG 264 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 3hkaA1 ARG 264 HD3 0.07 0.00 -0.08 -0.04 3.22 3.17 3hkaA1 VAL 265 H 0.08 0.32 0.08 -0.55 8.24 8.18 3hkaA1 VAL 265 HA 0.02 0.11 0.52 -0.75 4.13 4.03 3hkaA1 VAL 265 HB -0.08 -0.02 0.07 -0.04 2.12 2.06 3hkaA1 VAL 265 HG13 0.12 0.01 -0.06 -0.04 0.97 0.99 3hkaA1 VAL 265 HG23 -0.06 0.03 -0.18 -0.04 0.95 0.69 3hkaA1 HIS 266 H 0.12 0.28 -0.27 -0.55 8.41 7.99 3hkaA1 HIS 266 HA -0.00 0.19 0.67 -0.75 4.63 4.74 3hkaA1 HIS 266 HB2 -0.05 0.08 -0.10 -0.04 3.26 3.15 3hkaA1 HIS 266 HB3 0.01 -0.05 0.16 -0.04 3.20 3.29 3hkaA1 HIS 266 HD2 0.03 -0.13 -0.09 -0.04 6.97 6.73 3hkaA1 HIS 266 HE1 -0.03 0.06 -0.02 -0.04 7.75 7.71 3hkaA1 PRO 267 HA 0.08 0.03 0.38 -0.51 4.44 4.42 3hkaA1 PRO 267 HB2 0.07 0.03 -0.03 -0.04 2.28 2.30 3hkaA1 PRO 267 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 3hkaA1 PRO 267 HG2 0.11 -0.04 0.03 -0.04 2.03 2.09 3hkaA1 PRO 267 HG3 0.06 0.10 0.03 -0.04 2.03 2.17 3hkaA1 PRO 267 HD2 0.11 0.18 -0.06 -0.04 3.68 3.87 3hkaA1 PRO 267 HD3 0.08 0.47 -0.16 -0.04 3.65 4.00 3hkaA1 ALA 268 H 0.21 0.13 -0.31 -0.55 8.40 7.89 3hkaA1 ALA 268 HA 0.13 0.08 0.35 -0.75 4.34 4.15 3hkaA1 ALA 268 HB3 0.13 0.00 0.01 -0.04 1.41 1.51 3hkaA1 LEU 269 H -0.14 0.43 -0.31 -0.55 8.37 7.81 3hkaA1 LEU 269 HA 0.21 0.10 0.40 -0.75 4.35 4.30 3hkaA1 LEU 269 HB2 -0.07 0.16 -0.15 -0.04 1.64 1.54 3hkaA1 LEU 269 HB3 0.03 -0.15 -0.25 -0.04 1.64 1.23 3hkaA1 LEU 269 HG -1.03 -0.06 -0.05 -0.04 1.64 0.46 3hkaA1 LEU 269 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 3hkaA1 LEU 269 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.58 3hkaA1 GLY 270 H 0.09 0.52 -0.48 -0.55 8.43 8.02 3hkaA1 GLY 270 HA2 -0.01 0.10 0.30 -0.51 4.01 3.90 3hkaA1 GLY 270 HA3 -0.02 0.03 0.41 -0.51 4.01 3.93 3hkaA1 ASP 271 H 0.03 0.20 0.22 -0.55 8.40 8.30 3hkaA1 ASP 271 HA -0.04 0.06 0.40 -0.75 4.63 4.29 3hkaA1 ASP 271 HB2 0.01 0.02 0.12 -0.04 2.71 2.83 3hkaA1 ASP 271 HB3 -0.32 -0.01 0.13 -0.04 2.70 2.46 3hkaA1 ALA 272 H 0.11 0.52 -0.51 -0.55 8.40 7.97 3hkaA1 ALA 272 HA 0.05 0.11 0.69 -0.75 4.34 4.43 3hkaA1 ALA 272 HB3 0.17 0.02 0.10 -0.04 1.41 1.66 3hkaA1 GLY 273 H 0.07 0.44 -0.52 -0.55 8.43 7.87 3hkaA1 GLY 273 HA2 0.08 0.22 0.67 -0.51 4.01 4.47 3hkaA1 GLY 273 HA3 0.09 0.11 0.18 -0.51 4.01 3.88 3hkaA1 ASP 274 H 0.19 0.20 -0.31 -0.55 8.40 7.93 3hkaA1 ASP 274 HA 0.12 0.02 0.79 -0.75 4.63 4.80 3hkaA1 ASP 274 HB2 0.36 0.05 -0.01 -0.04 2.71 3.07 3hkaA1 ASP 274 HB3 0.08 0.06 -0.07 -0.04 2.70 2.73 3hkaA1 PHE 275 H 0.09 0.65 0.27 -0.55 8.34 8.79 3hkaA1 PHE 275 HA -0.32 0.20 0.82 -0.75 4.62 4.56 3hkaA1 PHE 275 HB2 -0.12 0.01 -0.08 -0.04 3.15 2.93 3hkaA1 PHE 275 HB3 -0.11 0.03 0.09 -0.04 3.06 3.03 3hkaA1 PHE 275 HD2 -0.25 0.03 0.08 -0.04 7.28 7.09 3hkaA1 PHE 275 HE2 -0.20 -0.01 0.06 -0.04 7.38 7.18 3hkaA1 PHE 275 HZ -0.15 -0.02 0.06 -0.04 7.32 7.16 3hkaA1 VAL 276 H -2.16 0.24 0.22 -0.55 8.24 5.99 3hkaA1 VAL 276 HA -0.41 0.30 1.05 -0.75 4.13 4.32 3hkaA1 VAL 276 HB -0.42 0.01 -0.16 -0.04 2.12 1.51 3hkaA1 VAL 276 HG13 -0.75 -0.01 -0.05 -0.04 0.97 0.12 3hkaA1 VAL 276 HG23 -0.27 0.03 -0.21 -0.04 0.95 0.47 3hkaA1 GLY 277 H -0.25 0.53 0.30 -0.55 8.43 8.46 3hkaA1 GLY 277 HA2 -0.26 0.09 0.63 -0.51 4.01 3.96 3hkaA1 GLY 277 HA3 -0.17 0.05 0.29 -0.51 4.01 3.68 3hkaA1 LYS 278 H -0.09 0.16 0.14 -0.55 8.42 8.07 3hkaA1 LYS 278 HA -0.05 -0.04 0.59 -0.75 4.32 4.08 3hkaA1 LYS 278 HB2 -0.05 -0.08 0.08 -0.04 1.87 1.78 3hkaA1 LYS 278 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 3hkaA1 LYS 278 HG2 -0.01 0.26 -0.17 -0.04 1.46 1.50 3hkaA1 LYS 278 HG3 -0.02 -0.12 -0.13 -0.04 1.46 1.15 3hkaA1 LYS 278 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 3hkaA1 LYS 278 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 3hkaA1 LYS 278 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.95 3hkaA1 LYS 278 HE3 -0.00 0.18 -0.11 -0.04 2.99 3.01 3hkaA1 ALA 279 H 0.00 0.05 0.17 -0.55 8.40 8.08 3hkaA1 ALA 279 HA 0.03 0.42 0.96 -0.75 4.34 4.99 3hkaA1 ALA 279 HB3 0.07 -0.02 0.06 -0.04 1.41 1.48 3hkaA1 SER 280 H 0.04 0.27 0.19 -0.55 8.46 8.41 3hkaA1 SER 280 HA 0.01 0.11 0.65 -0.75 4.49 4.51 3hkaA1 SER 280 HB2 0.00 0.07 0.11 -0.04 3.95 4.09 3hkaA1 SER 280 HB3 0.00 0.12 0.14 -0.04 3.93 4.16 3hkaA1 MET 281 H 0.02 0.18 0.15 -0.55 8.47 8.28 3hkaA1 MET 281 HA 0.04 0.18 0.63 -0.75 4.52 4.62 3hkaA1 MET 281 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 3hkaA1 MET 281 HB3 0.03 0.05 0.04 -0.04 2.03 2.11 3hkaA1 MET 281 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 3hkaA1 MET 281 HG3 0.02 0.05 -0.07 -0.04 2.56 2.51 3hkaA1 MET 281 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 3hkaA1 ASP 282 H 0.02 0.04 -0.12 -0.55 8.40 7.79 3hkaA1 ASP 282 HA 0.04 0.09 0.32 -0.75 4.63 4.32 3hkaA1 ASP 282 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 3hkaA1 ASP 282 HB3 0.00 0.10 -0.01 -0.04 2.70 2.75 3hkaA1 GLY 283 H -0.00 0.14 -0.26 -0.55 8.43 7.76 3hkaA1 GLY 283 HA2 0.04 0.36 0.48 -0.51 4.01 4.37 3hkaA1 GLY 283 HA3 -0.08 0.01 0.17 -0.51 4.01 3.60 3hkaA1 VAL 284 H 0.08 0.13 -0.24 -0.55 8.24 7.66 3hkaA1 VAL 284 HA -0.07 0.07 0.36 -0.75 4.13 3.74 3hkaA1 VAL 284 HB 0.00 0.06 0.05 -0.04 2.12 2.19 3hkaA1 VAL 284 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.70 3hkaA1 VAL 284 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.90 3hkaA1 GLU 285 H 0.01 0.56 -0.13 -0.55 8.60 8.49 3hkaA1 GLU 285 HA -0.08 0.07 0.33 -0.75 4.29 3.86 3hkaA1 GLU 285 HB2 0.06 -0.02 -0.01 -0.04 2.09 2.07 3hkaA1 GLU 285 HB3 0.05 0.07 0.09 -0.04 1.99 2.16 3hkaA1 GLU 285 HG2 0.09 0.02 -0.17 -0.04 2.34 2.24 3hkaA1 GLU 285 HG3 0.19 0.02 -0.02 -0.04 2.34 2.49 3hkaA1 HIS 286 H 0.11 0.57 -0.15 -0.55 8.41 8.39 3hkaA1 HIS 286 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 3hkaA1 HIS 286 HB2 0.05 -0.02 0.15 -0.04 3.26 3.41 3hkaA1 HIS 286 HB3 0.13 0.15 0.14 -0.04 3.20 3.58 3hkaA1 HIS 286 HD2 0.56 0.02 -0.39 -0.04 6.97 7.11 3hkaA1 HIS 286 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 3hkaA1 LEU 287 H 0.04 0.50 -0.18 -0.55 8.37 8.18 3hkaA1 LEU 287 HA 0.22 -0.03 0.29 -0.75 4.35 4.08 3hkaA1 LEU 287 HB2 -0.42 0.07 0.10 -0.04 1.64 1.34 3hkaA1 LEU 287 HB3 -0.78 0.04 -0.12 -0.04 1.64 0.74 3hkaA1 LEU 287 HG -0.21 0.07 -0.02 -0.04 1.64 1.44 3hkaA1 LEU 287 HD13 -0.05 -0.04 -0.17 -0.04 0.93 0.63 3hkaA1 LEU 287 HD23 -0.76 -0.02 -0.10 -0.04 0.89 -0.02 3hkaA1 LEU 288 H -0.45 0.54 -0.22 -0.55 8.37 7.69 3hkaA1 LEU 288 HA -0.34 0.12 0.25 -0.75 4.35 3.62 3hkaA1 LEU 288 HB2 -0.93 0.04 0.09 -0.04 1.64 0.80 3hkaA1 LEU 288 HB3 -1.00 -0.05 -0.10 -0.04 1.64 0.46 3hkaA1 LEU 288 HG -0.48 0.06 -0.02 -0.04 1.64 1.15 3hkaA1 LEU 288 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.65 3hkaA1 LEU 288 HD23 -0.08 -0.01 -0.20 -0.04 0.89 0.56 3hkaA1 ARG 289 H -0.55 0.49 -0.15 -0.55 8.46 7.69 3hkaA1 ARG 289 HA -0.18 0.06 0.46 -0.75 4.34 3.93 3hkaA1 ARG 289 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.82 3hkaA1 ARG 289 HB3 -0.19 0.02 0.14 -0.04 1.80 1.73 3hkaA1 ARG 289 HG2 -0.07 0.01 -0.30 -0.04 1.67 1.27 3hkaA1 ARG 289 HG3 0.09 -0.01 -0.00 -0.04 1.67 1.71 3hkaA1 ARG 289 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 3hkaA1 ARG 289 HD3 0.12 -0.02 -0.03 -0.04 3.22 3.26 3hkaA1 GLU 290 H -0.29 0.68 0.01 -0.55 8.60 8.45 3hkaA1 GLU 290 HA -0.24 0.05 0.47 -0.75 4.29 3.82 3hkaA1 GLU 290 HB2 -0.49 0.07 -0.00 -0.04 2.09 1.63 3hkaA1 GLU 290 HB3 -0.50 -0.09 0.10 -0.04 1.99 1.46 3hkaA1 GLU 290 HG2 -0.68 0.11 0.10 -0.04 2.34 1.83 3hkaA1 GLU 290 HG3 -0.77 -0.11 0.01 -0.04 2.34 1.42 3hkaA1 TYR 291 H 0.03 0.43 -0.55 -0.55 8.29 7.64 3hkaA1 TYR 291 HA 0.06 0.08 0.82 -0.75 4.56 4.76 3hkaA1 TYR 291 HB2 0.28 0.23 0.13 -0.04 3.06 3.66 3hkaA1 TYR 291 HB3 0.15 -0.10 0.11 -0.04 2.98 3.11 3hkaA1 TYR 291 HD2 0.07 0.06 -0.03 -0.04 7.15 7.21 3hkaA1 TYR 291 HE2 0.28 -0.06 -0.08 -0.04 6.85 6.95 3hkaA1 PRO 292 HA 0.12 0.19 0.49 -0.51 4.44 4.73 3hkaA1 PRO 292 HB2 0.06 -0.03 0.04 -0.04 2.28 2.32 3hkaA1 PRO 292 HB3 0.07 0.08 0.14 -0.04 2.02 2.27 3hkaA1 PRO 292 HG2 0.04 -0.04 -0.00 -0.04 2.03 1.98 3hkaA1 PRO 292 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 3hkaA1 PRO 292 HD2 -0.02 0.11 -0.09 -0.04 3.68 3.64 3hkaA1 PRO 292 HD3 -0.04 0.33 -0.19 -0.04 3.65 3.71 3hkaA1 ASN 293 H 0.10 0.02 -0.40 -0.55 8.53 7.70 3hkaA1 ASN 293 HA 0.03 0.17 0.66 -0.75 4.76 4.87 3hkaA1 ASN 293 HB2 0.07 -0.04 -0.01 -0.04 2.88 2.85 3hkaA1 ASN 293 HB3 0.03 0.04 0.10 -0.04 2.79 2.91 3hkaA1 ASN 293 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 3hkaA1 ASN 293 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 3hkaA1 ASN 294 H 0.13 0.45 -0.30 -0.55 8.53 8.27 3hkaA1 ASN 294 HA -0.12 0.17 0.83 -0.75 4.76 4.88 3hkaA1 ASN 294 HB2 0.08 0.12 0.06 -0.04 2.88 3.09 3hkaA1 ASN 294 HB3 -0.60 0.01 -0.05 -0.04 2.79 2.10 3hkaA1 ASN 294 HD21 -0.10 0.30 0.12 -0.04 7.03 7.30 3hkaA1 ASN 294 HD22 -0.22 0.05 -0.00 -0.04 7.74 7.53 3hkaA1 LYS 295 H -0.29 0.18 0.08 -0.55 8.42 7.84 3hkaA1 LYS 295 HA 0.04 0.29 0.91 -0.75 4.32 4.80 3hkaA1 LYS 295 HB2 -0.32 -0.08 -0.01 -0.04 1.87 1.42 3hkaA1 LYS 295 HB3 -0.64 0.01 -0.04 -0.04 1.79 1.08 3hkaA1 LYS 295 HG2 -0.30 0.01 -0.11 -0.04 1.46 1.02 3hkaA1 LYS 295 HG3 -0.22 -0.04 -0.23 -0.04 1.46 0.93 3hkaA1 LYS 295 HD2 -0.43 0.03 -0.10 -0.04 1.69 1.15 3hkaA1 LYS 295 HD3 -0.98 0.10 -0.02 -0.04 1.68 0.74 3hkaA1 LYS 295 HE2 -0.24 -0.11 -0.04 -0.04 2.99 2.56 3hkaA1 LYS 295 HE3 -0.19 -0.05 -0.07 -0.04 2.99 2.65 3hkaA1 PHE 296 H 0.49 0.77 0.32 -0.55 8.34 9.37 3hkaA1 PHE 296 HA 0.08 0.21 1.12 -0.75 4.62 5.27 3hkaA1 PHE 296 HB2 0.05 -0.00 0.09 -0.04 3.15 3.24 3hkaA1 PHE 296 HB3 -0.04 -0.08 -0.04 -0.04 3.06 2.86 3hkaA1 PHE 296 HD2 0.04 0.10 -0.14 -0.04 7.28 7.24 3hkaA1 PHE 296 HE2 0.08 0.10 -0.16 -0.04 7.38 7.36 3hkaA1 PHE 296 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.08 3hkaA1 LEU 297 H 0.02 0.52 0.18 -0.55 8.37 8.54 3hkaA1 LEU 297 HA -0.01 0.40 0.93 -0.75 4.35 4.91 3hkaA1 LEU 297 HB2 -0.27 -0.09 0.00 -0.04 1.64 1.24 3hkaA1 LEU 297 HB3 -0.21 -0.06 -0.08 -0.04 1.64 1.24 3hkaA1 LEU 297 HG 0.16 0.05 -0.23 -0.04 1.64 1.58 3hkaA1 LEU 297 HD13 -0.35 -0.00 -0.16 -0.04 0.93 0.37 3hkaA1 LEU 297 HD23 -0.19 0.02 -0.11 -0.04 0.89 0.58 3hkaA1 VAL 298 H 0.05 0.59 0.34 -0.55 8.24 8.67 3hkaA1 VAL 298 HA -0.13 0.29 1.16 -0.75 4.13 4.70 3hkaA1 VAL 298 HB -0.08 0.01 -0.03 -0.04 2.12 1.99 3hkaA1 VAL 298 HG13 -0.13 -0.03 -0.14 -0.04 0.97 0.63 3hkaA1 VAL 298 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 3hkaA1 THR 299 H -0.38 0.58 0.42 -0.55 8.28 8.35 3hkaA1 THR 299 HA -0.40 0.20 0.74 -0.75 4.39 4.18 3hkaA1 THR 299 HB -2.17 0.08 -0.13 -0.04 4.32 2.06 3hkaA1 THR 299 HG23 -0.81 -0.04 -0.14 -0.04 1.22 0.18 3hkaA1 MET 300 H -0.02 0.28 0.15 -0.55 8.47 8.34 3hkaA1 MET 300 HA 0.20 0.27 1.12 -0.75 4.52 5.36 3hkaA1 MET 300 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 3hkaA1 MET 300 HB3 0.06 -0.10 0.07 -0.04 2.03 2.02 3hkaA1 MET 300 HG2 -0.00 0.01 -0.11 -0.04 2.63 2.48 3hkaA1 MET 300 HG3 -0.05 -0.01 -0.37 -0.04 2.56 2.09 3hkaA1 MET 300 HE3 0.03 -0.01 -0.11 -0.04 2.10 1.97 3hkaA1 LEU 301 H 0.23 0.65 0.33 -0.55 8.37 9.04 3hkaA1 LEU 301 HA 0.06 0.17 0.51 -0.75 4.35 4.34 3hkaA1 LEU 301 HB2 -0.22 0.01 -0.13 -0.04 1.64 1.25 3hkaA1 LEU 301 HB3 -0.13 0.01 0.01 -0.04 1.64 1.49 3hkaA1 LEU 301 HG -0.23 -0.04 -0.13 -0.04 1.64 1.20 3hkaA1 LEU 301 HD13 -0.97 -0.00 -0.08 -0.04 0.93 -0.16 3hkaA1 LEU 301 HD23 -0.70 0.03 -0.21 -0.04 0.89 -0.02 3hkaA1 SER 302 H -0.00 0.10 0.01 -0.55 8.46 8.02 3hkaA1 SER 302 HA -0.09 0.13 0.56 -0.75 4.49 4.33 3hkaA1 SER 302 HB2 -0.09 0.17 -0.24 -0.04 3.95 3.75 3hkaA1 SER 302 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.91 3hkaA1 ARG 303 H -0.06 0.20 0.15 -0.55 8.46 8.21 3hkaA1 ARG 303 HA -0.00 0.15 0.39 -0.75 4.34 4.13 3hkaA1 ARG 303 HB2 -0.02 0.08 0.13 -0.04 1.90 2.04 3hkaA1 ARG 303 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.78 3hkaA1 ARG 303 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.52 3hkaA1 ARG 303 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 3hkaA1 ARG 303 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3hkaA1 ARG 303 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 3hkaA1 GLU 304 H -0.04 0.04 -0.25 -0.55 8.60 7.80 3hkaA1 GLU 304 HA -0.01 0.15 0.44 -0.75 4.29 4.11 3hkaA1 GLU 304 HB2 -0.04 -0.06 0.02 -0.04 2.09 1.97 3hkaA1 GLU 304 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 3hkaA1 GLU 304 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 3hkaA1 GLU 304 HG3 -0.03 0.07 0.01 -0.04 2.34 2.34 3hkaA1 ASN 305 H -0.01 0.40 -0.54 -0.55 8.53 7.84 3hkaA1 ASN 305 HA 0.01 0.19 0.79 -0.75 4.76 4.99 3hkaA1 ASN 305 HB2 0.01 0.11 0.02 -0.04 2.88 2.98 3hkaA1 ASN 305 HB3 0.01 0.03 -0.03 -0.04 2.79 2.75 3hkaA1 ASN 305 HD21 0.01 0.47 0.06 -0.04 7.03 7.52 3hkaA1 ASN 305 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 3hkaA1 GLN 306 H 0.01 0.31 -0.16 -0.55 8.47 8.09 3hkaA1 GLN 306 HA -0.02 0.08 0.32 -0.75 4.36 3.99 3hkaA1 GLN 306 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 3hkaA1 GLN 306 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 3hkaA1 GLN 306 HG2 0.01 0.03 0.14 -0.04 2.40 2.54 3hkaA1 GLN 306 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 3hkaA1 GLN 306 HE21 0.05 0.20 -0.07 -0.04 6.97 7.12 3hkaA1 GLN 306 HE22 0.03 0.10 -0.36 -0.04 7.69 7.42 3hkaA1 HIS 307 H 0.09 0.15 -0.12 -0.55 8.41 7.98 3hkaA1 HIS 307 HA -0.05 0.14 0.43 -0.75 4.63 4.40 3hkaA1 HIS 307 HB2 -0.03 0.03 0.07 -0.04 3.26 3.29 3hkaA1 HIS 307 HB3 -0.03 -0.03 0.06 -0.04 3.20 3.16 3hkaA1 HIS 307 HD2 -0.04 0.02 -0.00 -0.04 6.97 6.90 3hkaA1 HIS 307 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.62 3hkaA1 GLU 308 H 0.08 0.13 -0.20 -0.55 8.60 8.06 3hkaA1 GLU 308 HA -0.05 0.08 0.40 -0.75 4.29 3.97 3hkaA1 GLU 308 HB2 0.02 -0.00 0.03 -0.04 2.09 2.10 3hkaA1 GLU 308 HB3 0.08 0.00 0.07 -0.04 1.99 2.10 3hkaA1 GLU 308 HG2 0.03 -0.04 0.02 -0.04 2.34 2.32 3hkaA1 GLU 308 HG3 0.01 0.05 -0.07 -0.04 2.34 2.30 3hkaA1 LEU 309 H -0.04 0.42 -0.34 -0.55 8.37 7.85 3hkaA1 LEU 309 HA -0.03 -0.00 0.38 -0.75 4.35 3.94 3hkaA1 LEU 309 HB2 -0.04 -0.04 0.02 -0.04 1.64 1.54 3hkaA1 LEU 309 HB3 -0.06 0.15 0.09 -0.04 1.64 1.78 3hkaA1 LEU 309 HG -0.07 0.06 -0.27 -0.04 1.64 1.32 3hkaA1 LEU 309 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 3hkaA1 LEU 309 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.66 3hkaA1 VAL 310 H -0.15 0.39 -0.22 -0.55 8.24 7.72 3hkaA1 VAL 310 HA -0.14 0.07 0.36 -0.75 4.13 3.66 3hkaA1 VAL 310 HB -0.29 0.13 0.13 -0.04 2.12 2.05 3hkaA1 VAL 310 HG13 -0.20 0.03 -0.19 -0.04 0.97 0.56 3hkaA1 VAL 310 HG23 -0.19 0.05 -0.03 -0.04 0.95 0.74 3hkaA1 VAL 311 H -0.23 0.34 -0.16 -0.55 8.24 7.65 3hkaA1 VAL 311 HA -0.13 0.09 0.38 -0.75 4.13 3.72 3hkaA1 VAL 311 HB -0.09 0.05 0.10 -0.04 2.12 2.14 3hkaA1 VAL 311 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 3hkaA1 VAL 311 HG23 -0.27 0.04 0.00 -0.04 0.95 0.68 3hkaA1 LEU 312 H -0.05 0.43 -0.30 -0.55 8.37 7.90 3hkaA1 LEU 312 HA 0.04 -0.01 0.43 -0.75 4.35 4.05 3hkaA1 LEU 312 HB2 0.03 -0.03 0.09 -0.04 1.64 1.68 3hkaA1 LEU 312 HB3 0.02 0.15 0.08 -0.04 1.64 1.85 3hkaA1 LEU 312 HG 0.19 0.07 -0.15 -0.04 1.64 1.71 3hkaA1 LEU 312 HD13 0.24 -0.02 0.01 -0.04 0.93 1.12 3hkaA1 LEU 312 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 3hkaA1 ALA 313 H -0.03 0.41 -0.26 -0.55 8.40 7.98 3hkaA1 ALA 313 HA 0.05 0.08 0.43 -0.75 4.34 4.15 3hkaA1 ALA 313 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 3hkaA1 ARG 314 H -0.06 0.25 -0.40 -0.55 8.46 7.70 3hkaA1 ARG 314 HA -0.05 0.07 0.41 -0.75 4.34 4.02 3hkaA1 ARG 314 HB2 -0.08 0.19 0.15 -0.04 1.90 2.13 3hkaA1 ARG 314 HB3 -0.07 -0.09 0.04 -0.04 1.80 1.64 3hkaA1 ARG 314 HG2 -0.06 0.15 0.08 -0.04 1.67 1.79 3hkaA1 ARG 314 HG3 -0.09 0.08 0.01 -0.04 1.67 1.63 3hkaA1 ARG 314 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.12 3hkaA1 ARG 314 HD3 -0.08 -0.11 0.03 -0.04 3.22 3.03 3hkaA1 LYS 315 H -0.10 0.27 -0.45 -0.55 8.42 7.59 3hkaA1 LYS 315 HA -0.28 0.06 0.60 -0.75 4.32 3.94 3hkaA1 LYS 315 HB2 -0.43 0.12 0.12 -0.04 1.87 1.64 3hkaA1 LYS 315 HB3 -0.86 -0.10 0.04 -0.04 1.79 0.83 3hkaA1 LYS 315 HG2 -0.11 0.28 0.09 -0.04 1.46 1.68 3hkaA1 LYS 315 HG3 -0.11 -0.13 0.00 -0.04 1.46 1.18 3hkaA1 LYS 315 HD2 -0.11 -0.10 -0.03 -0.04 1.69 1.41 3hkaA1 LYS 315 HD3 -0.22 0.01 0.00 -0.04 1.68 1.43 3hkaA1 LYS 315 HE2 -0.12 0.05 -0.38 -0.04 2.99 2.50 3hkaA1 LYS 315 HE3 -0.08 0.05 -0.05 -0.04 2.99 2.86 3hkaA1 PHE 316 H 0.03 0.42 -0.05 -0.55 8.34 8.19 3hkaA1 PHE 316 HA 0.03 0.13 1.06 -0.75 4.62 5.08 3hkaA1 PHE 316 HB2 0.02 0.01 0.07 -0.04 3.15 3.21 3hkaA1 PHE 316 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.98 3hkaA1 PHE 316 HD2 0.00 0.06 -0.06 -0.04 7.28 7.24 3hkaA1 PHE 316 HE2 -0.01 -0.06 -0.04 -0.04 7.38 7.23 3hkaA1 PHE 316 HZ -0.01 -0.07 -0.04 -0.04 7.32 7.15 3hkaA1 SER 317 H 0.15 0.16 0.15 -0.55 8.46 8.37 3hkaA1 SER 317 HA 0.12 0.23 0.52 -0.75 4.49 4.60 3hkaA1 SER 317 HB2 0.11 0.02 0.12 -0.04 3.95 4.16 3hkaA1 SER 317 HB3 0.07 0.00 0.11 -0.04 3.93 4.08 3hkaA1 ASN 318 H 0.25 0.02 -0.26 -0.55 8.53 7.99 3hkaA1 ASN 318 HA 0.30 0.17 0.64 -0.75 4.76 5.12 3hkaA1 ASN 318 HB2 0.24 0.23 0.28 -0.04 2.88 3.58 3hkaA1 ASN 318 HB3 0.18 0.01 0.10 -0.04 2.79 3.04 3hkaA1 ASN 318 HD21 0.13 0.15 0.06 -0.04 7.03 7.33 3hkaA1 ASN 318 HD22 0.34 0.39 0.13 -0.04 7.74 8.55 3hkaA1 LEU 319 H 0.22 0.36 -0.60 -0.55 8.37 7.80 3hkaA1 LEU 319 HA 0.21 0.21 0.95 -0.75 4.35 4.97 3hkaA1 LEU 319 HB2 0.10 -0.10 -0.07 -0.04 1.64 1.53 3hkaA1 LEU 319 HB3 0.14 0.27 0.13 -0.04 1.64 2.15 3hkaA1 LEU 319 HG 0.01 -0.01 -0.42 -0.04 1.64 1.17 3hkaA1 LEU 319 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.75 3hkaA1 LEU 319 HD23 0.04 -0.03 -0.23 -0.04 0.89 0.63 3hkaA1 MET 320 H -0.14 0.69 0.32 -0.55 8.47 8.79 3hkaA1 MET 320 HA -0.24 0.22 0.91 -0.75 4.52 4.65 3hkaA1 MET 320 HB2 -1.76 0.10 -0.07 -0.04 2.15 0.37 3hkaA1 MET 320 HB3 -1.13 -0.06 0.10 -0.04 2.03 0.90 3hkaA1 MET 320 HG2 -0.53 0.00 -0.12 -0.04 2.63 1.94 3hkaA1 MET 320 HG3 -0.22 -0.09 -0.30 -0.04 2.56 1.91 3hkaA1 MET 320 HE3 -0.13 0.03 -0.09 -0.04 2.10 1.87 3hkaA1 ILE 321 H -0.03 0.23 0.15 -0.55 8.25 8.05 3hkaA1 ILE 321 HA -0.04 0.18 1.01 -0.75 4.18 4.59 3hkaA1 ILE 321 HB -0.08 0.01 0.06 -0.04 1.89 1.83 3hkaA1 ILE 321 HG12 -0.01 0.07 0.10 -0.04 1.49 1.62 3hkaA1 ILE 321 HG13 0.05 -0.04 -0.14 -0.04 1.21 1.03 3hkaA1 ILE 321 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 3hkaA1 ILE 321 HD13 -0.15 -0.00 -0.11 -0.04 0.88 0.57 3hkaA1 PHE 322 H -0.30 0.52 0.32 -0.55 8.34 8.32 3hkaA1 PHE 322 HA 0.05 0.45 0.93 -0.75 4.62 5.29 3hkaA1 PHE 322 HB2 -0.03 -0.06 -0.06 -0.04 3.15 2.96 3hkaA1 PHE 322 HB3 -0.09 0.06 -0.31 -0.04 3.06 2.68 3hkaA1 PHE 322 HD2 -0.14 0.01 -0.32 -0.04 7.28 6.78 3hkaA1 PHE 322 HE2 -0.61 -0.04 -0.42 -0.04 7.38 6.28 3hkaA1 PHE 322 HZ -0.62 -0.07 -0.28 -0.04 7.32 6.31 3hkaA1 GLY 323 H 0.27 0.36 -0.15 -0.55 8.43 8.36 3hkaA1 GLY 323 HA2 0.18 0.05 0.10 -0.51 4.01 3.82 3hkaA1 GLY 323 HA3 0.51 -0.09 0.08 -0.51 4.01 4.00 3hkaA1 CYS 324 H -0.01 0.14 0.01 -0.55 8.50 8.09 3hkaA1 CYS 324 HA 0.09 0.15 0.63 -0.75 4.58 4.70 3hkaA1 CYS 324 HB2 0.01 -0.05 0.12 -0.04 2.97 3.01 3hkaA1 CYS 324 HB3 0.06 0.11 -0.14 -0.04 2.97 2.96 3hkaA1 TRP 325 H 0.33 0.30 -0.18 -0.55 7.97 7.87 3hkaA1 TRP 325 HA 0.12 0.07 0.44 -0.75 4.62 4.50 3hkaA1 TRP 325 HB2 0.16 0.10 -0.14 -0.04 3.23 3.31 3hkaA1 TRP 325 HB3 0.09 0.07 -0.14 -0.04 3.23 3.21 3hkaA1 TRP 325 HD1 0.38 -0.03 -0.07 -0.04 7.22 7.46 3hkaA1 TRP 325 HE1 0.19 0.01 -0.13 -0.04 10.20 10.23 3hkaA1 TRP 325 HE3 0.04 0.01 -0.58 -0.04 7.59 7.02 3hkaA1 TRP 325 HZ2 0.34 -0.01 -0.11 -0.04 7.44 7.61 3hkaA1 TRP 325 HZ3 0.04 0.00 -0.54 -0.04 7.13 6.59 3hkaA1 TRP 325 HH2 0.18 -0.00 -0.14 -0.04 7.19 7.19 3hkaA1 TRP 326 H 0.38 0.23 0.10 -0.55 7.97 8.13 3hkaA1 TRP 326 HA -0.07 0.09 0.36 -0.75 4.62 4.24 3hkaA1 TRP 326 HB2 -1.42 -0.00 -0.30 -0.04 3.23 1.47 3hkaA1 TRP 326 HB3 -0.98 -0.11 0.04 -0.04 3.23 2.14 3hkaA1 TRP 326 HD1 -1.01 0.01 -0.18 -0.04 7.22 6.00 3hkaA1 TRP 326 HE1 -0.58 0.02 -0.06 -0.04 10.20 9.54 3hkaA1 TRP 326 HE3 -1.58 -0.01 -0.15 -0.04 7.59 5.81 3hkaA1 TRP 326 HZ2 -0.10 0.06 -0.03 -0.04 7.44 7.33 3hkaA1 TRP 326 HZ3 -0.04 -0.03 -0.10 -0.04 7.13 6.92 3hkaA1 TRP 326 HH2 -0.02 -0.05 -0.07 -0.04 7.19 7.01 3hkaA1 PHE 327 H -0.65 0.18 0.18 -0.55 8.34 7.49 3hkaA1 PHE 327 HA -0.04 0.06 0.41 -0.75 4.62 4.30 3hkaA1 PHE 327 HB2 -0.31 0.11 0.06 -0.04 3.15 2.98 3hkaA1 PHE 327 HB3 -0.19 -0.02 0.13 -0.04 3.06 2.93 3hkaA1 PHE 327 HD2 -0.51 0.01 -0.05 -0.04 7.28 6.70 3hkaA1 PHE 327 HE2 -0.76 0.03 -0.17 -0.04 7.38 6.44 3hkaA1 PHE 327 HZ -0.52 0.19 -0.06 -0.04 7.32 6.89 3hkaA1 MET 328 H 0.08 0.52 -0.71 -0.55 8.47 7.81 3hkaA1 MET 328 HA 0.07 0.07 0.62 -0.75 4.52 4.52 3hkaA1 MET 328 HB2 0.14 -0.02 -0.41 -0.04 2.15 1.81 3hkaA1 MET 328 HB3 0.08 -0.05 -0.05 -0.04 2.03 1.97 3hkaA1 MET 328 HG2 0.06 0.08 -0.06 -0.04 2.63 2.67 3hkaA1 MET 328 HG3 0.11 0.13 -0.03 -0.04 2.56 2.72 3hkaA1 MET 328 HE3 0.01 -0.09 -0.19 -0.04 2.10 1.79 3hkaA1 ASN 329 H 0.14 0.48 -0.57 -0.55 8.53 8.03 3hkaA1 ASN 329 HA 0.07 0.11 0.48 -0.75 4.76 4.67 3hkaA1 ASN 329 HB2 0.12 -0.00 0.08 -0.04 2.88 3.03 3hkaA1 ASN 329 HB3 0.19 -0.02 0.20 -0.04 2.79 3.12 3hkaA1 ASN 329 HD21 -0.16 0.01 0.07 -0.04 7.03 6.91 3hkaA1 ASN 329 HD22 0.02 -0.07 0.08 -0.04 7.74 7.72 3hkaA1 ASN 330 H 0.09 0.51 -0.28 -0.55 8.53 8.30 3hkaA1 ASN 330 HA 0.12 0.18 0.76 -0.75 4.76 5.07 3hkaA1 ASN 330 HB2 0.07 -0.02 -0.02 -0.04 2.88 2.87 3hkaA1 ASN 330 HB3 0.07 -0.05 0.04 -0.04 2.79 2.82 3hkaA1 ASN 330 HD21 0.16 -0.03 -0.14 -0.04 7.03 6.97 3hkaA1 ASN 330 HD22 0.11 0.22 -0.24 -0.04 7.74 7.79 3hkaA1 PRO 331 HA 0.06 0.09 0.39 -0.51 4.44 4.47 3hkaA1 PRO 331 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 3hkaA1 PRO 331 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 3hkaA1 PRO 331 HG2 0.02 0.08 0.09 -0.04 2.03 2.18 3hkaA1 PRO 331 HG3 0.06 0.12 0.08 -0.04 2.03 2.25 3hkaA1 PRO 331 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 3hkaA1 PRO 331 HD3 0.11 0.19 0.22 -0.04 3.65 4.13 3hkaA1 GLU 332 H 0.04 0.11 -0.15 -0.55 8.60 8.05 3hkaA1 GLU 332 HA 0.02 0.09 0.40 -0.75 4.29 4.05 3hkaA1 GLU 332 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3hkaA1 GLU 332 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 3hkaA1 GLU 332 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3hkaA1 GLU 332 HG3 0.01 0.01 -0.16 -0.04 2.34 2.16 3hkaA1 ILE 333 H 0.04 0.16 -0.16 -0.55 8.25 7.74 3hkaA1 ILE 333 HA 0.02 0.04 0.57 -0.75 4.18 4.06 3hkaA1 ILE 333 HB 0.05 0.23 0.19 -0.04 1.89 2.32 3hkaA1 ILE 333 HG12 0.03 -0.11 0.05 -0.04 1.49 1.43 3hkaA1 ILE 333 HG13 0.04 0.12 0.09 -0.04 1.21 1.41 3hkaA1 ILE 333 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 3hkaA1 ILE 333 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3hkaA1 ILE 334 H 0.05 0.62 0.08 -0.55 8.25 8.45 3hkaA1 ILE 334 HA 0.05 0.06 0.38 -0.75 4.18 3.91 3hkaA1 ILE 334 HB 0.06 -0.00 0.03 -0.04 1.89 1.93 3hkaA1 ILE 334 HG12 0.04 0.02 0.02 -0.04 1.49 1.53 3hkaA1 ILE 334 HG13 0.06 0.09 0.08 -0.04 1.21 1.39 3hkaA1 ILE 334 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 3hkaA1 ILE 334 HD13 0.06 -0.03 -0.28 -0.04 0.88 0.59 3hkaA1 ASN 335 H 0.04 0.54 -0.25 -0.55 8.53 8.32 3hkaA1 ASN 335 HA 0.04 0.04 0.39 -0.75 4.76 4.48 3hkaA1 ASN 335 HB2 0.04 0.03 0.11 -0.04 2.88 3.01 3hkaA1 ASN 335 HB3 0.03 0.09 0.16 -0.04 2.79 3.02 3hkaA1 ASN 335 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.91 3hkaA1 ASN 335 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 3hkaA1 GLU 336 H 0.02 0.41 -0.01 -0.55 8.60 8.47 3hkaA1 GLU 336 HA 0.01 0.02 0.41 -0.75 4.29 3.97 3hkaA1 GLU 336 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 3hkaA1 GLU 336 HB3 0.01 0.05 0.18 -0.04 1.99 2.19 3hkaA1 GLU 336 HG2 0.01 0.11 0.28 -0.04 2.34 2.70 3hkaA1 GLU 336 HG3 0.01 0.01 -0.10 -0.04 2.34 2.21 3hkaA1 MET 337 H 0.02 0.69 -0.19 -0.55 8.47 8.44 3hkaA1 MET 337 HA -0.02 -0.03 0.39 -0.75 4.52 4.11 3hkaA1 MET 337 HB2 0.02 0.11 0.13 -0.04 2.15 2.37 3hkaA1 MET 337 HB3 -0.01 0.02 -0.06 -0.04 2.03 1.94 3hkaA1 MET 337 HG2 -0.00 -0.10 0.02 -0.04 2.63 2.51 3hkaA1 MET 337 HG3 0.02 0.06 0.06 -0.04 2.56 2.66 3hkaA1 MET 337 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 3hkaA1 THR 338 H 0.03 0.64 -0.05 -0.55 8.28 8.35 3hkaA1 THR 338 HA 0.04 0.05 0.39 -0.75 4.39 4.11 3hkaA1 THR 338 HB 0.07 0.03 0.10 -0.04 4.32 4.48 3hkaA1 THR 338 HG23 0.17 -0.02 -0.04 -0.04 1.22 1.29 3hkaA1 ARG 339 H 0.01 0.52 -0.20 -0.55 8.46 8.24 3hkaA1 ARG 339 HA 0.00 0.04 0.48 -0.75 4.34 4.11 3hkaA1 ARG 339 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 3hkaA1 ARG 339 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.71 3hkaA1 ARG 339 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 3hkaA1 ARG 339 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 3hkaA1 ARG 339 HD2 0.02 0.02 -0.13 -0.04 3.22 3.08 3hkaA1 ARG 339 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 3hkaA1 MET 340 H -0.04 0.55 -0.08 -0.55 8.47 8.35 3hkaA1 MET 340 HA -0.03 0.00 0.39 -0.75 4.52 4.13 3hkaA1 MET 340 HB2 -0.06 0.10 0.13 -0.04 2.15 2.28 3hkaA1 MET 340 HB3 -0.03 -0.05 -0.00 -0.04 2.03 1.90 3hkaA1 MET 340 HG2 0.04 -0.06 0.04 -0.04 2.63 2.60 3hkaA1 MET 340 HG3 0.00 0.32 0.12 -0.04 2.56 2.97 3hkaA1 MET 340 HE3 0.01 -0.01 -0.16 -0.04 2.10 1.91 3hkaA1 ARG 341 H -0.20 0.56 -0.24 -0.55 8.46 8.02 3hkaA1 ARG 341 HA -0.39 0.02 0.35 -0.75 4.34 3.56 3hkaA1 ARG 341 HB2 -0.70 0.07 0.10 -0.04 1.90 1.32 3hkaA1 ARG 341 HB3 -1.99 -0.01 -0.13 -0.04 1.80 -0.36 3hkaA1 ARG 341 HG2 -0.43 -0.05 -0.06 -0.04 1.67 1.09 3hkaA1 ARG 341 HG3 -0.28 0.05 0.02 -0.04 1.67 1.43 3hkaA1 ARG 341 HD2 -0.14 -0.03 -0.30 -0.04 3.22 2.71 3hkaA1 ARG 341 HD3 -0.38 -0.01 -0.20 -0.04 3.22 2.59 3hkaA1 MET 342 H -0.14 0.56 -0.10 -0.55 8.47 8.24 3hkaA1 MET 342 HA 0.13 0.29 0.49 -0.75 4.52 4.67 3hkaA1 MET 342 HB2 0.18 0.04 0.11 -0.04 2.15 2.44 3hkaA1 MET 342 HB3 0.02 -0.01 0.10 -0.04 2.03 2.10 3hkaA1 MET 342 HG2 -0.01 -0.06 -0.13 -0.04 2.63 2.38 3hkaA1 MET 342 HG3 0.08 0.17 0.06 -0.04 2.56 2.83 3hkaA1 MET 342 HE3 0.07 0.02 -0.04 -0.04 2.10 2.11 3hkaA1 GLU 343 H -0.06 0.54 -0.17 -0.55 8.60 8.36 3hkaA1 GLU 343 HA -0.04 0.01 0.44 -0.75 4.29 3.95 3hkaA1 GLU 343 HB2 -0.04 0.14 0.16 -0.04 2.09 2.30 3hkaA1 GLU 343 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 3hkaA1 GLU 343 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.26 3hkaA1 GLU 343 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 3hkaA1 MET 344 H -0.10 0.36 -0.31 -0.55 8.47 7.88 3hkaA1 MET 344 HA -0.06 0.16 0.89 -0.75 4.52 4.77 3hkaA1 MET 344 HB2 -0.13 0.13 0.04 -0.04 2.15 2.14 3hkaA1 MET 344 HB3 -0.10 -0.00 -0.00 -0.04 2.03 1.88 3hkaA1 MET 344 HG2 -0.05 -0.00 -0.02 -0.04 2.63 2.52 3hkaA1 MET 344 HG3 -0.05 -0.05 -0.13 -0.04 2.56 2.29 3hkaA1 MET 344 HE3 -0.16 0.04 -0.02 -0.04 2.10 1.92 3hkaA1 LEU 345 H -0.08 0.28 -0.11 -0.55 8.37 7.92 3hkaA1 LEU 345 HA -0.02 0.21 0.93 -0.75 4.35 4.72 3hkaA1 LEU 345 HB2 -0.08 0.13 -0.15 -0.04 1.64 1.50 3hkaA1 LEU 345 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 3hkaA1 LEU 345 HG -0.17 -0.10 -0.26 -0.04 1.64 1.08 3hkaA1 LEU 345 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.59 3hkaA1 LEU 345 HD23 -0.06 0.10 -0.15 -0.04 0.89 0.74 3hkaA1 GLY 346 H 0.00 0.45 0.06 -0.55 8.43 8.40 3hkaA1 GLY 346 HA2 0.01 0.08 0.38 -0.51 4.01 3.97 3hkaA1 GLY 346 HA3 0.02 -0.02 0.52 -0.51 4.01 4.02 3hkaA1 THR 347 H 0.04 0.14 0.22 -0.55 8.28 8.13 3hkaA1 THR 347 HA -0.03 0.21 0.88 -0.75 4.39 4.71 3hkaA1 THR 347 HB -0.07 0.02 0.22 -0.04 4.32 4.45 3hkaA1 THR 347 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 3hkaA1 SER 348 H 0.13 0.51 -0.14 -0.55 8.46 8.41 3hkaA1 SER 348 HA 0.03 0.12 0.63 -0.75 4.49 4.51 3hkaA1 SER 348 HB2 0.05 0.03 0.22 -0.04 3.95 4.21 3hkaA1 SER 348 HB3 0.05 -0.09 0.13 -0.04 3.93 3.97 3hkaA1 PHE 349 H -0.13 0.44 -0.45 -0.55 8.34 7.64 3hkaA1 PHE 349 HA -0.06 0.13 0.52 -0.75 4.62 4.45 3hkaA1 PHE 349 HB2 -0.04 0.01 0.02 -0.04 3.15 3.10 3hkaA1 PHE 349 HB3 -0.05 0.09 -0.30 -0.04 3.06 2.76 3hkaA1 PHE 349 HD2 -0.04 -0.01 -0.57 -0.04 7.28 6.62 3hkaA1 PHE 349 HE2 -0.04 0.11 -0.14 -0.04 7.38 7.27 3hkaA1 PHE 349 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.17 3hkaA1 ILE 350 H 0.16 0.57 0.19 -0.55 8.25 8.62 3hkaA1 ILE 350 HA -0.17 0.34 0.94 -0.75 4.18 4.54 3hkaA1 ILE 350 HB 0.14 -0.05 0.23 -0.04 1.89 2.17 3hkaA1 ILE 350 HG12 -0.02 0.07 -0.11 -0.04 1.49 1.39 3hkaA1 ILE 350 HG13 -0.01 0.00 -0.25 -0.04 1.21 0.91 3hkaA1 ILE 350 HG23 0.03 -0.02 -0.00 -0.04 0.93 0.89 3hkaA1 ILE 350 HD13 0.06 -0.00 -0.15 -0.04 0.88 0.75 3hkaA1 PRO 351 HA 0.30 0.08 0.34 -0.51 4.44 4.65 3hkaA1 PRO 351 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.17 3hkaA1 PRO 351 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 3hkaA1 PRO 351 HG2 -0.40 0.02 0.02 -0.04 2.03 1.63 3hkaA1 PRO 351 HG3 -0.53 0.02 0.01 -0.04 2.03 1.48 3hkaA1 PRO 351 HD2 -0.36 0.48 0.35 -0.04 3.68 4.11 3hkaA1 PRO 351 HD3 -0.79 0.21 0.06 -0.04 3.65 3.09 3hkaA1 GLN 352 H 0.10 0.33 -0.14 -0.55 8.47 8.22 3hkaA1 GLN 352 HA 0.11 -0.10 0.66 -0.75 4.36 4.27 3hkaA1 GLN 352 HB2 0.04 0.12 -0.44 -0.04 2.15 1.83 3hkaA1 GLN 352 HB3 0.19 0.05 -0.17 -0.04 2.02 2.05 3hkaA1 GLN 352 HG2 -0.37 -0.01 -0.10 -0.04 2.40 1.88 3hkaA1 GLN 352 HG3 -0.57 0.03 -0.16 -0.04 2.39 1.65 3hkaA1 GLN 352 HE21 -0.09 -0.01 0.06 -0.04 6.97 6.89 3hkaA1 GLN 352 HE22 -0.16 -0.01 0.00 -0.04 7.69 7.48 3hkaA1 HIS 353 H -0.22 0.30 0.21 -0.55 8.41 8.16 3hkaA1 HIS 353 HA 0.31 0.15 0.61 -0.75 4.63 4.95 3hkaA1 HIS 353 HB2 0.11 -0.07 0.09 -0.04 3.26 3.35 3hkaA1 HIS 353 HB3 0.16 0.12 -0.17 -0.04 3.20 3.26 3hkaA1 HIS 353 HD2 0.17 0.04 -0.22 -0.04 6.97 6.91 3hkaA1 HIS 353 HE1 0.13 -0.01 -0.31 -0.04 7.75 7.52 3hkaA1 SER 354 H 0.13 0.13 0.13 -0.55 8.46 8.30 3hkaA1 SER 354 HA -0.52 0.24 0.74 -0.75 4.49 4.20 3hkaA1 SER 354 HB2 -0.36 -0.03 -0.01 -0.04 3.95 3.51 3hkaA1 SER 354 HB3 -0.42 0.12 0.02 -0.04 3.93 3.62 3hkaA1 ASP 355 H 0.10 0.50 0.21 -0.55 8.40 8.67 3hkaA1 ASP 355 HA -0.06 0.09 0.19 -0.75 4.63 4.10 3hkaA1 ASP 355 HB2 0.18 0.03 -0.55 -0.04 2.71 2.34 3hkaA1 ASP 355 HB3 0.12 -0.02 0.17 -0.04 2.70 2.93 3hkaA1 ALA 356 H -0.07 0.00 -0.34 -0.55 8.40 7.44 3hkaA1 ALA 356 HA -0.18 0.03 0.27 -0.75 4.34 3.70 3hkaA1 ALA 356 HB3 -0.08 0.04 -0.10 -0.04 1.41 1.22 3hkaA1 ARG 357 H -0.16 0.01 0.21 -0.55 8.46 7.97 3hkaA1 ARG 357 HA 0.10 0.28 0.76 -0.75 4.34 4.73 3hkaA1 ARG 357 HB2 0.06 -0.09 0.14 -0.04 1.90 1.97 3hkaA1 ARG 357 HB3 0.12 0.01 0.05 -0.04 1.80 1.94 3hkaA1 ARG 357 HG2 0.01 0.07 0.07 -0.04 1.67 1.78 3hkaA1 ARG 357 HG3 0.05 0.16 -0.07 -0.04 1.67 1.76 3hkaA1 ARG 357 HD2 0.21 -0.06 0.04 -0.04 3.22 3.37 3hkaA1 ARG 357 HD3 0.20 -0.04 0.05 -0.04 3.22 3.39 3hkaA1 VAL 358 H -0.14 -0.03 0.09 -0.55 8.24 7.62 3hkaA1 VAL 358 HA 0.07 0.31 0.79 -0.75 4.13 4.55 3hkaA1 VAL 358 HB -0.11 -0.08 0.02 -0.04 2.12 1.91 3hkaA1 VAL 358 HG13 0.03 -0.05 -0.30 -0.04 0.97 0.61 3hkaA1 VAL 358 HG23 -0.02 0.06 -0.30 -0.04 0.95 0.65 3hkaA1 LEU 359 H 0.16 0.89 0.25 -0.55 8.37 9.12 3hkaA1 LEU 359 HA 0.08 0.06 0.27 -0.75 4.35 4.01 3hkaA1 LEU 359 HB2 0.15 0.13 0.09 -0.04 1.64 1.98 3hkaA1 LEU 359 HB3 0.23 -0.16 0.17 -0.04 1.64 1.83 3hkaA1 LEU 359 HG 0.08 -0.01 -0.35 -0.04 1.64 1.32 3hkaA1 LEU 359 HD13 0.09 0.02 -0.03 -0.04 0.93 0.96 3hkaA1 LEU 359 HD23 -0.12 0.00 -0.24 -0.04 0.89 0.50 3hkaA1 GLU 360 H 0.14 0.01 -0.14 -0.55 8.60 8.05 3hkaA1 GLU 360 HA 0.11 0.15 0.38 -0.75 4.29 4.18 3hkaA1 GLU 360 HB2 0.10 -0.06 -0.02 -0.04 2.09 2.06 3hkaA1 GLU 360 HB3 0.14 0.07 -0.00 -0.04 1.99 2.15 3hkaA1 GLU 360 HG2 0.37 0.03 -0.03 -0.04 2.34 2.67 3hkaA1 GLU 360 HG3 0.29 0.14 0.02 -0.04 2.34 2.74 3hkaA1 GLN 361 H -0.03 0.48 -0.32 -0.55 8.47 8.06 3hkaA1 GLN 361 HA -0.05 0.01 0.34 -0.75 4.36 3.91 3hkaA1 GLN 361 HB2 -0.22 0.07 0.08 -0.04 2.15 2.04 3hkaA1 GLN 361 HB3 -0.49 0.01 0.05 -0.04 2.02 1.55 3hkaA1 GLN 361 HG2 -0.12 0.04 0.03 -0.04 2.40 2.31 3hkaA1 GLN 361 HG3 -0.15 -0.03 0.07 -0.04 2.39 2.23 3hkaA1 GLN 361 HE21 -2.58 -0.03 0.06 -0.04 6.97 4.39 3hkaA1 GLN 361 HE22 -0.86 0.09 0.05 -0.04 7.69 6.93 3hkaA1 LEU 362 H -0.01 0.43 -0.34 -0.55 8.37 7.91 3hkaA1 LEU 362 HA 0.05 -0.06 0.32 -0.75 4.35 3.91 3hkaA1 LEU 362 HB2 0.08 0.06 -0.01 -0.04 1.64 1.74 3hkaA1 LEU 362 HB3 0.20 0.09 -0.03 -0.04 1.64 1.86 3hkaA1 LEU 362 HG 0.04 0.04 0.04 -0.04 1.64 1.72 3hkaA1 LEU 362 HD13 0.04 0.01 -0.08 -0.04 0.93 0.87 3hkaA1 LEU 362 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.95 3hkaA1 ILE 363 H 0.05 0.41 -0.33 -0.55 8.25 7.84 3hkaA1 ILE 363 HA 0.13 0.15 0.36 -0.75 4.18 4.06 3hkaA1 ILE 363 HB 0.08 -0.04 0.15 -0.04 1.89 2.04 3hkaA1 ILE 363 HG12 0.08 0.08 -0.07 -0.04 1.49 1.54 3hkaA1 ILE 363 HG13 0.08 -0.07 0.07 -0.04 1.21 1.25 3hkaA1 ILE 363 HG23 0.08 0.02 -0.16 -0.04 0.93 0.82 3hkaA1 ILE 363 HD13 0.08 -0.03 0.01 -0.04 0.88 0.90 3hkaA1 TYR 364 H 0.07 0.12 -0.03 -0.55 8.29 7.91 3hkaA1 TYR 364 HA -0.13 0.09 0.46 -0.75 4.56 4.23 3hkaA1 TYR 364 HB2 -0.47 -0.02 0.11 -0.04 3.06 2.64 3hkaA1 TYR 364 HB3 -0.15 0.04 0.11 -0.04 2.98 2.94 3hkaA1 TYR 364 HD2 -0.51 -0.02 -0.19 -0.04 7.15 6.40 3hkaA1 TYR 364 HE2 -0.15 -0.02 -0.05 -0.04 6.85 6.60 3hkaA1 LYS 365 H -0.73 0.69 -0.01 -0.55 8.42 7.82 3hkaA1 LYS 365 HA -0.58 -0.00 0.35 -0.75 4.32 3.33 3hkaA1 LYS 365 HB2 -0.59 0.04 0.06 -0.04 1.87 1.34 3hkaA1 LYS 365 HB3 -0.77 -0.01 0.00 -0.04 1.79 0.98 3hkaA1 LYS 365 HG2 -1.15 0.02 0.05 -0.04 1.46 0.33 3hkaA1 LYS 365 HG3 -0.52 -0.15 -0.12 -0.04 1.46 0.64 3hkaA1 LYS 365 HD2 -0.43 0.13 0.11 -0.04 1.69 1.46 3hkaA1 LYS 365 HD3 -0.66 -0.04 0.03 -0.04 1.68 0.98 3hkaA1 LYS 365 HE2 -0.60 -0.13 -0.00 -0.04 2.99 2.22 3hkaA1 LYS 365 HE3 -0.35 0.06 -0.08 -0.04 2.99 2.58 3hkaA1 TRP 366 H -0.10 0.50 -0.18 -0.55 7.97 7.64 3hkaA1 TRP 366 HA 0.04 -0.02 0.49 -0.75 4.62 4.38 3hkaA1 TRP 366 HB2 -0.01 0.26 0.17 -0.04 3.23 3.61 3hkaA1 TRP 366 HB3 -0.01 0.09 0.04 -0.04 3.23 3.31 3hkaA1 TRP 366 HD1 -0.05 0.11 0.10 -0.04 7.22 7.34 3hkaA1 TRP 366 HE1 -0.04 -0.15 -0.02 -0.04 10.20 9.95 3hkaA1 TRP 366 HE3 0.15 -0.01 0.01 -0.04 7.59 7.70 3hkaA1 TRP 366 HZ2 0.02 -0.22 -0.01 -0.04 7.44 7.18 3hkaA1 TRP 366 HZ3 0.36 0.00 -0.11 -0.04 7.13 7.34 3hkaA1 TRP 366 HH2 0.08 0.36 -0.25 -0.04 7.19 7.33 3hkaA1 HIS 367 H 0.24 0.44 -0.13 -0.55 8.41 8.42 3hkaA1 HIS 367 HA 0.16 0.09 0.47 -0.75 4.63 4.60 3hkaA1 HIS 367 HB2 0.13 0.17 0.15 -0.04 3.26 3.68 3hkaA1 HIS 367 HB3 0.19 -0.08 0.17 -0.04 3.20 3.43 3hkaA1 HIS 367 HD2 0.09 0.08 0.01 -0.04 6.97 7.11 3hkaA1 HIS 367 HE1 0.09 -0.05 -0.05 -0.04 7.75 7.69 3hkaA1 HIS 368 H 0.30 0.80 -0.02 -0.55 8.41 8.95 3hkaA1 HIS 368 HA 0.22 0.01 0.42 -0.75 4.63 4.53 3hkaA1 HIS 368 HB2 0.16 0.14 0.10 -0.04 3.26 3.62 3hkaA1 HIS 368 HB3 0.14 -0.10 -0.01 -0.04 3.20 3.18 3hkaA1 HIS 368 HD2 0.30 -0.03 -0.08 -0.04 6.97 7.12 3hkaA1 HIS 368 HE1 -0.12 -0.06 -0.24 -0.04 7.75 7.29 3hkaA1 SER 369 H 0.12 0.46 -0.21 -0.55 8.46 8.27 3hkaA1 SER 369 HA 0.11 0.00 0.55 -0.75 4.49 4.39 3hkaA1 SER 369 HB2 0.00 0.12 0.10 -0.04 3.95 4.13 3hkaA1 SER 369 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.88 3hkaA1 LYS 370 H 0.21 0.70 -0.05 -0.55 8.42 8.73 3hkaA1 LYS 370 HA 0.31 -0.02 0.35 -0.75 4.32 4.22 3hkaA1 LYS 370 HB2 0.07 0.20 0.19 -0.04 1.87 2.28 3hkaA1 LYS 370 HB3 -0.00 -0.07 -0.07 -0.04 1.79 1.61 3hkaA1 LYS 370 HG2 -0.15 -0.09 0.02 -0.04 1.46 1.19 3hkaA1 LYS 370 HG3 0.31 0.02 0.09 -0.04 1.46 1.84 3hkaA1 LYS 370 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.55 3hkaA1 LYS 370 HD3 -0.20 -0.08 -0.23 -0.04 1.68 1.14 3hkaA1 LYS 370 HE2 -1.10 -0.10 0.03 -0.04 2.99 1.78 3hkaA1 LYS 370 HE3 -0.40 -0.12 0.02 -0.04 2.99 2.45 3hkaA1 SER 371 H 0.05 0.42 -0.33 -0.55 8.46 8.05 3hkaA1 SER 371 HA 0.02 0.04 0.42 -0.75 4.49 4.22 3hkaA1 SER 371 HB2 0.03 -0.07 0.03 -0.04 3.95 3.89 3hkaA1 SER 371 HB3 -0.05 0.08 0.09 -0.04 3.93 4.02 3hkaA1 ILE 372 H 0.10 0.34 -0.24 -0.55 8.25 7.89 3hkaA1 ILE 372 HA 0.06 0.01 0.48 -0.75 4.18 3.98 3hkaA1 ILE 372 HB 0.09 0.15 0.15 -0.04 1.89 2.25 3hkaA1 ILE 372 HG12 0.05 -0.07 0.03 -0.04 1.49 1.47 3hkaA1 ILE 372 HG13 0.07 0.16 0.12 -0.04 1.21 1.52 3hkaA1 ILE 372 HG23 0.06 -0.03 -0.14 -0.04 0.93 0.78 3hkaA1 ILE 372 HD13 0.07 -0.02 0.03 -0.04 0.88 0.92 3hkaA1 ILE 373 H 0.15 0.70 -0.02 -0.55 8.25 8.53 3hkaA1 ILE 373 HA 0.11 -0.00 0.35 -0.75 4.18 3.88 3hkaA1 ILE 373 HB 0.33 0.10 0.07 -0.04 1.89 2.35 3hkaA1 ILE 373 HG12 0.11 -0.04 -0.03 -0.04 1.49 1.50 3hkaA1 ILE 373 HG13 0.16 0.08 0.01 -0.04 1.21 1.42 3hkaA1 ILE 373 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.90 3hkaA1 ILE 373 HD13 0.18 -0.00 -0.18 -0.04 0.88 0.84 3hkaA1 ALA 374 H 0.13 0.65 -0.24 -0.55 8.40 8.40 3hkaA1 ALA 374 HA 0.14 0.01 0.38 -0.75 4.34 4.12 3hkaA1 ALA 374 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 3hkaA1 GLU 375 H 0.08 0.50 -0.23 -0.55 8.60 8.40 3hkaA1 GLU 375 HA 0.06 -0.03 0.41 -0.75 4.29 3.98 3hkaA1 GLU 375 HB2 0.05 0.06 0.15 -0.04 2.09 2.32 3hkaA1 GLU 375 HB3 0.05 0.14 0.17 -0.04 1.99 2.32 3hkaA1 GLU 375 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 3hkaA1 GLU 375 HG3 0.04 -0.02 -0.15 -0.04 2.34 2.17 3hkaA1 VAL 376 H 0.07 0.53 -0.19 -0.55 8.24 8.09 3hkaA1 VAL 376 HA 0.04 -0.02 0.41 -0.75 4.13 3.81 3hkaA1 VAL 376 HB 0.07 0.15 0.12 -0.04 2.12 2.41 3hkaA1 VAL 376 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3hkaA1 VAL 376 HG23 0.05 0.04 -0.01 -0.04 0.95 1.00 3hkaA1 LEU 377 H 0.07 0.68 -0.09 -0.55 8.37 8.48 3hkaA1 LEU 377 HA -0.13 0.00 0.38 -0.75 4.35 3.86 3hkaA1 LEU 377 HB2 0.14 0.13 0.19 -0.04 1.64 2.06 3hkaA1 LEU 377 HB3 0.19 -0.09 -0.02 -0.04 1.64 1.68 3hkaA1 LEU 377 HG 0.05 0.09 0.04 -0.04 1.64 1.78 3hkaA1 LEU 377 HD13 0.19 -0.01 -0.07 -0.04 0.93 1.00 3hkaA1 LEU 377 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 3hkaA1 ILE 378 H 0.11 0.69 -0.14 -0.55 8.25 8.35 3hkaA1 ILE 378 HA 0.22 -0.04 0.33 -0.75 4.18 3.93 3hkaA1 ILE 378 HB 0.08 0.17 0.15 -0.04 1.89 2.25 3hkaA1 ILE 378 HG12 0.11 -0.08 -0.02 -0.04 1.49 1.45 3hkaA1 ILE 378 HG13 0.12 0.28 0.07 -0.04 1.21 1.64 3hkaA1 ILE 378 HG23 0.08 -0.04 -0.13 -0.04 0.93 0.80 3hkaA1 ILE 378 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.88 3hkaA1 ASP 379 H 0.05 0.54 -0.21 -0.55 8.40 8.23 3hkaA1 ASP 379 HA 0.05 -0.04 0.43 -0.75 4.63 4.31 3hkaA1 ASP 379 HB2 0.02 0.19 0.22 -0.04 2.71 3.10 3hkaA1 ASP 379 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 3hkaA1 LYS 380 H -0.02 0.60 -0.06 -0.55 8.42 8.38 3hkaA1 LYS 380 HA -0.02 0.02 0.47 -0.75 4.32 4.03 3hkaA1 LYS 380 HB2 -0.16 0.10 0.13 -0.04 1.87 1.90 3hkaA1 LYS 380 HB3 -0.16 -0.02 -0.05 -0.04 1.79 1.52 3hkaA1 LYS 380 HG2 -0.06 0.03 -0.06 -0.04 1.46 1.33 3hkaA1 LYS 380 HG3 -0.05 -0.03 -0.00 -0.04 1.46 1.34 3hkaA1 LYS 380 HD2 -0.02 -0.15 -0.07 -0.04 1.69 1.41 3hkaA1 LYS 380 HD3 -0.02 0.20 0.02 -0.04 1.68 1.83 3hkaA1 LYS 380 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 3hkaA1 LYS 380 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3hkaA1 TYR 381 H 0.00 0.79 -0.04 -0.55 8.29 8.49 3hkaA1 TYR 381 HA 0.05 0.02 0.42 -0.75 4.56 4.30 3hkaA1 TYR 381 HB2 0.06 0.09 0.11 -0.04 3.06 3.28 3hkaA1 TYR 381 HB3 0.08 -0.08 -0.06 -0.04 2.98 2.88 3hkaA1 TYR 381 HD2 0.07 -0.02 -0.14 -0.04 7.15 7.03 3hkaA1 TYR 381 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 3hkaA1 ASP 382 H 0.15 0.67 -0.16 -0.55 8.40 8.51 3hkaA1 ASP 382 HA 0.11 -0.05 0.35 -0.75 4.63 4.29 3hkaA1 ASP 382 HB2 0.09 0.12 0.15 -0.04 2.71 3.03 3hkaA1 ASP 382 HB3 0.07 0.14 0.11 -0.04 2.70 2.98 3hkaA1 ASP 383 H 0.06 0.47 -0.28 -0.55 8.40 8.11 3hkaA1 ASP 383 HA 0.04 -0.00 0.43 -0.75 4.63 4.35 3hkaA1 ASP 383 HB2 0.01 0.16 0.18 -0.04 2.71 3.02 3hkaA1 ASP 383 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.63 3hkaA1 ILE 384 H 0.06 0.46 -0.14 -0.55 8.25 8.09 3hkaA1 ILE 384 HA 0.05 0.08 0.52 -0.75 4.18 4.07 3hkaA1 ILE 384 HB -0.05 -0.07 0.03 -0.04 1.89 1.76 3hkaA1 ILE 384 HG12 0.10 0.20 0.21 -0.04 1.49 1.96 3hkaA1 ILE 384 HG13 0.23 0.06 -0.05 -0.04 1.21 1.41 3hkaA1 ILE 384 HG23 -0.12 0.02 0.01 -0.04 0.93 0.79 3hkaA1 ILE 384 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.72 3hkaA1 LEU 385 H 0.14 0.43 -0.25 -0.55 8.37 8.15 3hkaA1 LEU 385 HA 0.19 0.35 0.51 -0.75 4.35 4.64 3hkaA1 LEU 385 HB2 0.11 0.04 0.13 -0.04 1.64 1.88 3hkaA1 LEU 385 HB3 0.09 -0.06 -0.02 -0.04 1.64 1.60 3hkaA1 LEU 385 HG 0.18 0.19 -0.09 -0.04 1.64 1.88 3hkaA1 LEU 385 HD13 0.07 -0.06 -0.16 -0.04 0.93 0.74 3hkaA1 LEU 385 HD23 0.12 0.04 0.02 -0.04 0.89 1.04 3hkaA1 GLN 386 H 0.08 0.61 -0.12 -0.55 8.47 8.49 3hkaA1 GLN 386 HA 0.06 -0.01 0.43 -0.75 4.36 4.08 3hkaA1 GLN 386 HB2 0.05 0.19 0.18 -0.04 2.15 2.53 3hkaA1 GLN 386 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 3hkaA1 GLN 386 HG2 0.05 0.09 0.07 -0.04 2.40 2.57 3hkaA1 GLN 386 HG3 0.04 -0.06 0.02 -0.04 2.39 2.34 3hkaA1 GLN 386 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 3hkaA1 GLN 386 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.63 3hkaA1 ALA 387 H 0.09 0.18 -0.74 -0.55 8.40 7.39 3hkaA1 ALA 387 HA 0.06 0.08 0.63 -0.75 4.34 4.35 3hkaA1 ALA 387 HB3 0.07 0.01 0.14 -0.04 1.41 1.58 3hkaA1 GLY 388 H 0.10 0.49 -0.54 -0.55 8.43 7.93 3hkaA1 GLY 388 HA2 0.07 -0.01 0.29 -0.51 4.01 3.86 3hkaA1 GLY 388 HA3 0.09 0.05 0.60 -0.51 4.01 4.23 3hkaA1 TRP 389 H 0.30 0.47 -0.07 -0.55 7.97 8.12 3hkaA1 TRP 389 HA 0.02 0.03 0.53 -0.75 4.62 4.45 3hkaA1 TRP 389 HB2 0.03 0.01 0.01 -0.04 3.23 3.24 3hkaA1 TRP 389 HB3 0.04 0.00 -0.20 -0.04 3.23 3.03 3hkaA1 TRP 389 HD1 0.06 -0.07 -0.42 -0.04 7.22 6.75 3hkaA1 TRP 389 HE1 0.06 -0.06 -0.11 -0.04 10.20 10.05 3hkaA1 TRP 389 HE3 0.02 0.04 -0.02 -0.04 7.59 7.60 3hkaA1 TRP 389 HZ2 0.03 -0.03 0.00 -0.04 7.44 7.41 3hkaA1 TRP 389 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 3hkaA1 TRP 389 HH2 0.02 -0.01 0.01 -0.04 7.19 7.16 3hkaA1 GLU 390 H -0.94 0.14 0.13 -0.55 8.60 7.38 3hkaA1 GLU 390 HA -0.08 0.23 0.96 -0.75 4.29 4.65 3hkaA1 GLU 390 HB2 -0.37 -0.06 0.16 -0.04 2.09 1.78 3hkaA1 GLU 390 HB3 -0.18 -0.01 -0.03 -0.04 1.99 1.73 3hkaA1 GLU 390 HG2 -0.08 0.09 -0.03 -0.04 2.34 2.28 3hkaA1 GLU 390 HG3 -0.13 0.10 -0.16 -0.04 2.34 2.10 3hkaA1 VAL 391 H 0.03 0.27 0.08 -0.55 8.24 8.07 3hkaA1 VAL 391 HA 0.10 0.10 0.79 -0.75 4.13 4.37 3hkaA1 VAL 391 HB -0.02 -0.00 0.04 -0.04 2.12 2.09 3hkaA1 VAL 391 HG13 -0.18 0.02 -0.10 -0.04 0.97 0.66 3hkaA1 VAL 391 HG23 0.40 0.02 -0.14 -0.04 0.95 1.20 3hkaA1 THR 392 H 0.00 0.11 0.18 -0.55 8.28 8.03 3hkaA1 THR 392 HA -0.04 0.31 0.78 -0.75 4.39 4.68 3hkaA1 THR 392 HB -0.03 -0.04 0.15 -0.04 4.32 4.37 3hkaA1 THR 392 HG23 -0.05 0.07 -0.01 -0.04 1.22 1.19 3hkaA1 GLU 393 H -0.03 0.24 0.18 -0.55 8.60 8.45 3hkaA1 GLU 393 HA -0.06 0.12 0.40 -0.75 4.29 4.00 3hkaA1 GLU 393 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 3hkaA1 GLU 393 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 3hkaA1 GLU 393 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 3hkaA1 GLU 393 HG3 -0.03 0.01 0.07 -0.04 2.34 2.34 3hkaA1 GLU 394 H -0.01 0.08 -0.15 -0.55 8.60 7.97 3hkaA1 GLU 394 HA 0.00 0.14 0.43 -0.75 4.29 4.11 3hkaA1 GLU 394 HB2 0.00 -0.05 0.05 -0.04 2.09 2.06 3hkaA1 GLU 394 HB3 0.01 0.08 -0.04 -0.04 1.99 2.01 3hkaA1 GLU 394 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 3hkaA1 GLU 394 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 3hkaA1 GLU 395 H 0.01 0.07 -0.29 -0.55 8.60 7.85 3hkaA1 GLU 395 HA 0.06 0.11 0.48 -0.75 4.29 4.19 3hkaA1 GLU 395 HB2 0.05 0.06 0.16 -0.04 2.09 2.33 3hkaA1 GLU 395 HB3 0.13 0.06 0.06 -0.04 1.99 2.20 3hkaA1 GLU 395 HG2 0.08 0.07 0.04 -0.04 2.34 2.49 3hkaA1 GLU 395 HG3 0.04 -0.12 0.07 -0.04 2.34 2.29 3hkaA1 ILE 396 H -0.03 0.39 -0.23 -0.55 8.25 7.82 3hkaA1 ILE 396 HA 0.04 0.04 0.38 -0.75 4.18 3.88 3hkaA1 ILE 396 HB -0.07 0.16 0.17 -0.04 1.89 2.11 3hkaA1 ILE 396 HG12 -0.84 -0.02 -0.04 -0.04 1.49 0.54 3hkaA1 ILE 396 HG13 -0.25 0.17 -0.04 -0.04 1.21 1.05 3hkaA1 ILE 396 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 3hkaA1 ILE 396 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.45 3hkaA1 LYS 397 H 0.01 0.56 -0.04 -0.55 8.42 8.40 3hkaA1 LYS 397 HA 0.04 0.06 0.40 -0.75 4.32 4.07 3hkaA1 LYS 397 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 3hkaA1 LYS 397 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 3hkaA1 LYS 397 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 3hkaA1 LYS 397 HG3 0.00 0.14 0.12 -0.04 1.46 1.68 3hkaA1 LYS 397 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.54 3hkaA1 LYS 397 HD3 0.00 -0.08 -0.10 -0.04 1.68 1.46 3hkaA1 LYS 397 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3hkaA1 LYS 397 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 3hkaA1 ARG 398 H 0.05 0.29 -0.53 -0.55 8.46 7.72 3hkaA1 ARG 398 HA 0.05 0.05 0.50 -0.75 4.34 4.19 3hkaA1 ARG 398 HB2 0.05 0.02 0.12 -0.04 1.90 2.04 3hkaA1 ARG 398 HB3 0.07 0.11 0.24 -0.04 1.80 2.18 3hkaA1 ARG 398 HG2 0.06 -0.01 -0.28 -0.04 1.67 1.41 3hkaA1 ARG 398 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 3hkaA1 ARG 398 HD2 0.06 0.00 -0.02 -0.04 3.22 3.21 3hkaA1 ARG 398 HD3 0.06 -0.04 0.00 -0.04 3.22 3.20 3hkaA1 ASP 399 H 0.11 0.62 0.05 -0.55 8.40 8.63 3hkaA1 ASP 399 HA 0.07 0.03 0.46 -0.75 4.63 4.43 3hkaA1 ASP 399 HB2 0.24 0.06 0.16 -0.04 2.71 3.12 3hkaA1 ASP 399 HB3 0.11 -0.03 0.04 -0.04 2.70 2.79 3hkaA1 VAL 400 H 0.13 0.67 -0.10 -0.55 8.24 8.39 3hkaA1 VAL 400 HA 0.19 -0.01 0.42 -0.75 4.13 3.98 3hkaA1 VAL 400 HB 0.11 0.06 0.05 -0.04 2.12 2.30 3hkaA1 VAL 400 HG13 0.18 0.02 -0.23 -0.04 0.97 0.89 3hkaA1 VAL 400 HG23 0.19 -0.00 -0.03 -0.04 0.95 1.06 3hkaA1 ALA 401 H 0.09 0.40 -0.36 -0.55 8.40 7.98 3hkaA1 ALA 401 HA 0.10 0.08 0.42 -0.75 4.34 4.19 3hkaA1 ALA 401 HB3 0.06 0.05 0.16 -0.04 1.41 1.64 3hkaA1 ASP 402 H 0.06 0.49 -0.14 -0.55 8.40 8.26 3hkaA1 ASP 402 HA 0.05 -0.15 0.53 -0.75 4.63 4.30 3hkaA1 ASP 402 HB2 0.01 0.18 0.27 -0.04 2.71 3.13 3hkaA1 ASP 402 HB3 -0.01 0.05 0.06 -0.04 2.70 2.77 3hkaA1 LEU 403 H -0.03 0.50 0.00 -0.55 8.37 8.29 3hkaA1 LEU 403 HA -0.29 0.19 0.56 -0.75 4.35 4.06 3hkaA1 LEU 403 HB2 -0.18 0.08 0.21 -0.04 1.64 1.71 3hkaA1 LEU 403 HB3 -0.57 -0.09 0.08 -0.04 1.64 1.01 3hkaA1 LEU 403 HG -0.15 0.12 0.16 -0.04 1.64 1.72 3hkaA1 LEU 403 HD13 -0.11 -0.04 -0.03 -0.04 0.93 0.71 3hkaA1 LEU 403 HD23 -0.60 0.03 0.09 -0.04 0.89 0.36 3hkaA1 PHE 404 H 0.13 0.55 -0.06 -0.55 8.34 8.40 3hkaA1 PHE 404 HA -0.04 0.11 0.86 -0.75 4.62 4.80 3hkaA1 PHE 404 HB2 -0.06 0.14 0.09 -0.04 3.15 3.28 3hkaA1 PHE 404 HB3 -0.18 -0.04 0.13 -0.04 3.06 2.94 3hkaA1 PHE 404 HD2 -0.07 0.10 0.07 -0.04 7.28 7.34 3hkaA1 PHE 404 HE2 0.25 -0.09 -0.04 -0.04 7.38 7.46 3hkaA1 PHE 404 HZ 0.13 -0.11 -0.05 -0.04 7.32 7.25 3hkaA1 SER 405 H 0.08 0.27 -0.16 -0.55 8.46 8.10 3hkaA1 SER 405 HA 0.09 0.04 0.73 -0.75 4.49 4.60 3hkaA1 SER 405 HB2 0.10 0.19 -0.18 -0.04 3.95 4.03 3hkaA1 SER 405 HB3 0.14 0.03 0.08 -0.04 3.93 4.15 3hkaA1 ARG 406 H 0.12 0.63 0.28 -0.55 8.46 8.95 3hkaA1 ARG 406 HA 0.26 0.03 0.44 -0.75 4.34 4.31 3hkaA1 ARG 406 HB2 0.08 -0.03 0.07 -0.04 1.90 1.98 3hkaA1 ARG 406 HB3 0.10 -0.00 0.00 -0.04 1.80 1.86 3hkaA1 ARG 406 HG2 0.11 -0.01 -0.01 -0.04 1.67 1.72 3hkaA1 ARG 406 HG3 0.11 0.08 -0.05 -0.04 1.67 1.76 3hkaA1 ARG 406 HD2 0.06 0.01 -0.10 -0.04 3.22 3.16 3hkaA1 ARG 406 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 3hkaA1 ASN 407 H 0.04 0.69 0.16 -0.55 8.53 8.88 3hkaA1 ASN 407 HA 0.06 0.02 0.38 -0.75 4.76 4.46 3hkaA1 ASN 407 HB2 -0.03 0.12 0.06 -0.04 2.88 2.99 3hkaA1 ASN 407 HB3 -0.01 -0.03 -0.11 -0.04 2.79 2.60 3hkaA1 ASN 407 HD21 -0.10 0.23 0.12 -0.04 7.03 7.24 3hkaA1 ASN 407 HD22 -0.16 0.29 0.03 -0.04 7.74 7.86 3hkaA1 PHE 408 H 0.09 0.18 -0.38 -0.55 8.34 7.67 3hkaA1 PHE 408 HA -0.13 0.07 0.37 -0.75 4.62 4.17 3hkaA1 PHE 408 HB2 -0.27 -0.02 0.03 -0.04 3.15 2.85 3hkaA1 PHE 408 HB3 -0.54 0.14 0.11 -0.04 3.06 2.73 3hkaA1 PHE 408 HD2 -1.20 0.01 -0.09 -0.04 7.28 5.96 3hkaA1 PHE 408 HE2 -0.81 -0.00 -0.12 -0.04 7.38 6.41 3hkaA1 PHE 408 HZ -0.14 0.00 -0.11 -0.04 7.32 7.03 3hkaA1 TRP 409 H -0.06 0.38 0.01 -0.55 7.97 7.75 3hkaA1 TRP 409 HA -0.29 0.03 0.35 -0.75 4.62 3.96 3hkaA1 TRP 409 HB2 -0.00 0.03 0.08 -0.04 3.23 3.30 3hkaA1 TRP 409 HB3 -0.05 -0.02 0.01 -0.04 3.23 3.13 3hkaA1 TRP 409 HD1 0.06 0.05 -0.09 -0.04 7.22 7.19 3hkaA1 TRP 409 HE1 0.03 -0.05 -0.03 -0.04 10.20 10.11 3hkaA1 TRP 409 HE3 -0.14 0.02 -0.01 -0.04 7.59 7.42 3hkaA1 TRP 409 HZ2 -0.24 -0.06 -0.12 -0.04 7.44 6.97 3hkaA1 TRP 409 HZ3 -0.13 0.06 -0.05 -0.04 7.13 6.98 3hkaA1 TRP 409 HH2 -1.21 -0.01 -0.10 -0.04 7.19 5.83 3hkaA1 ARG 410 H 0.13 0.61 -0.29 -0.55 8.46 8.35 3hkaA1 ARG 410 HA 0.08 -0.02 0.42 -0.75 4.34 4.06 3hkaA1 ARG 410 HB2 0.09 -0.07 0.06 -0.04 1.90 1.94 3hkaA1 ARG 410 HB3 0.09 0.11 0.12 -0.04 1.80 2.07 3hkaA1 ARG 410 HG2 0.08 0.08 -0.22 -0.04 1.67 1.57 3hkaA1 ARG 410 HG3 0.06 -0.06 0.02 -0.04 1.67 1.65 3hkaA1 ARG 410 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 3hkaA1 ARG 410 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.18 3hkaA1 PHE 411 H 0.09 0.44 -0.19 -0.55 8.34 8.12 3hkaA1 PHE 411 HA -0.05 0.04 0.39 -0.75 4.62 4.24 3hkaA1 PHE 411 HB2 -0.06 0.07 0.12 -0.04 3.15 3.24 3hkaA1 PHE 411 HB3 -0.21 0.00 0.12 -0.04 3.06 2.94 3hkaA1 PHE 411 HD2 -0.07 -0.02 -0.12 -0.04 7.28 7.03 3hkaA1 PHE 411 HE2 -0.01 0.01 -0.27 -0.04 7.38 7.07 3hkaA1 PHE 411 HZ 0.05 0.04 -0.18 -0.04 7.32 7.19 3hkaA1 VAL 412 H -0.28 0.47 0.00 -0.55 8.24 7.89 3hkaA1 VAL 412 HA -0.23 0.07 0.49 -0.75 4.13 3.70 3hkaA1 VAL 412 HB -0.15 0.12 0.18 -0.04 2.12 2.23 3hkaA1 VAL 412 HG13 -0.67 -0.02 0.01 -0.04 0.97 0.24 3hkaA1 VAL 412 HG23 -0.23 -0.03 -0.04 -0.04 0.95 0.62 3hkaA1 GLY 413 H -0.06 0.23 -0.67 -0.55 8.43 7.38 3hkaA1 GLY 413 HA2 -0.00 0.01 0.17 -0.51 4.01 3.67 3hkaA1 GLY 413 HA3 -0.06 0.08 0.12 -0.51 4.01 3.64