============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TYR 9 0.840 44.011 35.732 20.965 -99.200 -91.000 TYR 10 0.840 48.904 37.026 14.029 -99.200 -91.000 PHE 11 1.000 49.748 39.063 22.122 -99.200 -91.000 PHE 16 1.000 53.566 35.637 24.333 -99.200 -91.000 TYR 46 0.840 58.909 46.817 11.944 -99.200 -91.000 PHE 47 1.000 51.814 41.687 13.710 -99.200 -91.000 TRP 52 1.040 48.842 31.516 15.620 -99.200 -91.000 TRP6 52 1.020 51.143 31.973 15.878 -99.200 -91.000 PHE 55 1.000 39.773 22.014 20.923 -99.200 -91.000 TYR 64 0.840 49.582 12.628 11.938 -99.200 -91.000 PHE 66 1.000 51.423 18.103 15.592 -99.200 -91.000 HIS 73 0.900 63.224 32.831 16.656 -99.200 -91.000 TRP 77 1.040 52.918 23.522 26.027 -99.200 -91.000 TRP6 77 1.020 53.311 25.762 25.383 -99.200 -91.000 TYR 97 0.840 44.410 13.994 19.753 -99.200 -91.000 TYR 103 0.840 57.184 34.250 16.264 -99.200 -91.000 PHE 115 1.000 54.793 30.422 13.576 -99.200 -91.000 TYR 118 0.840 55.795 23.752 7.027 -99.200 -91.000 TRP 119 1.040 49.947 17.586 9.697 -99.200 -91.000 TRP6 119 1.020 48.148 16.561 10.850 -99.200 -91.000 TYR 162 0.840 35.891 45.086 20.765 -99.200 -91.000 PHE 172 1.000 43.896 40.942 9.585 -99.200 -91.000 TRP 176 1.040 38.974 54.025 18.419 -99.200 -91.000 TRP6 176 1.020 37.910 53.638 16.344 -99.200 -91.000 HIS 181 0.900 41.772 51.443 14.135 -99.200 -91.000 TYR 189 0.840 32.034 47.215 17.169 -99.200 -91.000 TRP 196 1.040 30.311 33.520 25.147 -99.200 -91.000 TRP6 196 1.020 28.202 33.308 24.110 -99.200 -91.000 TYR 203 0.840 22.419 35.740 18.458 -99.200 -91.000 PHE 206 1.000 36.225 36.248 17.816 -99.200 -91.000 HIS 223 0.900 27.737 48.632 19.771 -99.200 -91.000 TYR 229 0.840 14.940 42.128 22.869 -99.200 -91.000 HIS 233 0.900 2.452 43.620 16.712 -99.200 -91.000 HIS 257 0.900 5.563 50.759 27.328 -99.200 -91.000 PHE 266 1.000 8.436 49.646 36.442 -99.200 -91.000 HIS 278 0.900 -15.903 54.683 11.895 -99.200 -91.000 TYR 300 0.840 1.817 34.229 14.809 -99.200 -91.000 TYR 309 0.840 16.074 30.371 12.707 -99.200 -91.000 TYR 344 0.840 4.481 42.384 8.565 -99.200 -91.000 TYR 345 0.840 5.149 31.836 10.054 -99.200 -91.000 PHE 361 1.000 -12.116 17.835 8.600 -99.200 -91.000 TYR 370 0.840 -28.730 40.122 22.030 -99.200 -91.000 PHE 373 1.000 -22.840 41.240 16.524 -99.200 -91.000 TYR 390 0.840 9.570 35.460 21.673 -99.200 -91.000 TYR 396 0.840 30.520 30.392 14.337 -99.200 -91.000 PHE 398 1.000 33.315 29.754 18.153 -99.200 -91.000 TRP 411 1.040 14.930 33.030 20.879 -99.200 -91.000 TRP6 411 1.020 16.518 34.767 21.097 -99.200 -91.000 PHE 427 1.000 12.612 57.271 17.600 -99.200 -91.000 PHE 461 1.000 15.367 52.985 19.145 -99.200 -91.000 PHE 463 1.000 17.150 59.344 17.519 -99.200 -91.000 TYR 472 0.840 14.578 58.026 13.231 -99.200 -91.000 PHE 480 1.000 11.714 62.301 17.262 -99.200 -91.000 PHE 482 1.000 14.580 62.060 25.142 -99.200 -91.000 PHE 484 1.000 13.277 59.710 30.995 -99.200 -91.000 TYR 505 0.840 14.590 67.572 24.328 -99.200 -91.000 PHE 526 1.000 1.598 62.692 14.726 -99.200 -91.000 HIS 527 0.900 -4.029 65.706 20.462 -99.200 -91.000 TYR 528 0.840 2.021 59.763 20.911 -99.200 -91.000 HIS 546 0.900 -5.709 67.960 6.400 -99.200 -91.000 TYR 572 0.840 -10.160 64.199 5.341 -99.200 -91.000 TYR 590 0.840 -22.460 55.854 13.094 -99.200 -91.000 PHE 605 1.000 -10.462 62.587 -5.413 -99.200 -91.000 PHE 608 1.000 -15.285 67.740 -2.243 -99.200 -91.000 TYR 611 0.840 -20.209 57.469 1.847 -99.200 -91.000 TYR 618 0.840 -27.505 72.243 -7.716 -99.200 -91.000 TYR 624 0.840 -25.297 78.646 -1.925 -99.200 -91.000 TYR 629 0.840 -16.234 71.431 8.860 -99.200 -91.000 PHE 657 1.000 -11.099 73.403 0.074 -99.200 -91.000 TYR 662 0.840 -15.643 83.677 -5.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1accA1 SER 14 HA 0.03 0.07 0.25 -0.75 4.49 4.09 1accA1 SER 14 HB2 0.02 0.06 0.02 -0.04 3.95 4.01 1accA1 SER 14 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1accA1 SER 15 H 0.04 0.13 0.09 -0.55 8.46 8.17 1accA1 SER 15 HA 0.04 0.22 0.98 -0.75 4.49 4.97 1accA1 SER 15 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1accA1 SER 15 HB3 0.03 -0.02 0.06 -0.04 3.93 3.95 1accA1 SER 16 H 0.09 0.14 -0.22 -0.55 8.46 7.92 1accA1 SER 16 HA 0.11 0.17 0.75 -0.75 4.49 4.76 1accA1 SER 16 HB2 0.10 0.01 0.04 -0.04 3.95 4.05 1accA1 SER 16 HB3 0.23 -0.02 0.14 -0.04 3.93 4.24 1accA1 GLN 17 H 0.08 0.39 -0.48 -0.55 8.47 7.91 1accA1 GLN 17 HA 0.09 0.08 0.69 -0.75 4.36 4.47 1accA1 GLN 17 HB2 0.05 0.11 0.05 -0.04 2.15 2.32 1accA1 GLN 17 HB3 0.05 0.06 -0.02 -0.04 2.02 2.07 1accA1 GLN 17 HG2 0.06 -0.11 -0.10 -0.04 2.40 2.20 1accA1 GLN 17 HG3 0.04 -0.08 0.16 -0.04 2.39 2.48 1accA1 GLN 17 HE21 0.03 -0.10 0.03 -0.04 6.97 6.88 1accA1 GLN 17 HE22 0.03 -0.07 0.10 -0.04 7.69 7.71 1accA1 GLY 18 H 0.08 0.09 -0.20 -0.55 8.43 7.85 1accA1 GLY 18 HA2 0.01 -0.11 0.10 -0.51 4.01 3.50 1accA1 GLY 18 HA3 0.04 0.61 0.88 -0.51 4.01 5.04 1accA1 LEU 19 H 0.03 0.11 0.02 -0.55 8.37 7.98 1accA1 LEU 19 HA 0.06 0.26 0.78 -0.75 4.35 4.70 1accA1 LEU 19 HB2 0.09 -0.03 -0.03 -0.04 1.64 1.63 1accA1 LEU 19 HB3 0.16 -0.02 -0.01 -0.04 1.64 1.73 1accA1 LEU 19 HG -0.05 -0.03 -0.17 -0.04 1.64 1.35 1accA1 LEU 19 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.58 1accA1 LEU 19 HD23 -0.02 0.03 -0.35 -0.04 0.89 0.51 1accA1 LEU 20 H 0.06 0.61 0.40 -0.55 8.37 8.89 1accA1 LEU 20 HA 0.03 0.16 0.91 -0.75 4.35 4.68 1accA1 LEU 20 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 1accA1 LEU 20 HB3 -0.04 -0.05 0.22 -0.04 1.64 1.73 1accA1 LEU 20 HG -0.53 0.01 -0.28 -0.04 1.64 0.81 1accA1 LEU 20 HD13 -0.12 0.05 -0.12 -0.04 0.93 0.69 1accA1 LEU 20 HD23 -0.30 -0.00 -0.06 -0.04 0.89 0.49 1accA1 GLY 21 H -0.03 0.88 0.43 -0.55 8.43 9.16 1accA1 GLY 21 HA2 -0.55 0.29 1.18 -0.51 4.01 4.42 1accA1 GLY 21 HA3 -0.23 -0.02 0.31 -0.51 4.01 3.56 1accA1 TYR 22 H -0.66 0.65 0.43 -0.55 8.29 8.16 1accA1 TYR 22 HA -0.41 0.23 1.05 -0.75 4.56 4.67 1accA1 TYR 22 HB2 -0.35 -0.08 0.25 -0.04 3.06 2.83 1accA1 TYR 22 HB3 -0.72 -0.05 0.03 -0.04 2.98 2.20 1accA1 TYR 22 HD2 -0.28 0.05 -0.03 -0.04 7.15 6.85 1accA1 TYR 22 HE2 -0.19 0.03 -0.07 -0.04 6.85 6.58 1accA1 TYR 23 H -0.35 0.77 0.35 -0.55 8.29 8.52 1accA1 TYR 23 HA -0.51 0.23 1.11 -0.75 4.56 4.63 1accA1 TYR 23 HB2 -0.97 -0.10 0.24 -0.04 3.06 2.19 1accA1 TYR 23 HB3 -1.73 0.06 0.02 -0.04 2.98 1.28 1accA1 TYR 23 HD2 -0.45 0.16 -0.14 -0.04 7.15 6.69 1accA1 TYR 23 HE2 -0.03 0.03 -0.14 -0.04 6.85 6.67 1accA1 PHE 24 H 0.13 0.51 0.12 -0.55 8.34 8.55 1accA1 PHE 24 HA 0.02 0.25 0.90 -0.75 4.62 5.04 1accA1 PHE 24 HB2 0.02 0.09 -0.05 -0.04 3.15 3.17 1accA1 PHE 24 HB3 0.03 -0.27 -0.07 -0.04 3.06 2.70 1accA1 PHE 24 HD2 0.04 -0.02 -0.57 -0.04 7.28 6.69 1accA1 PHE 24 HE2 -0.07 0.06 -0.18 -0.04 7.38 7.15 1accA1 PHE 24 HZ -0.20 0.08 -0.09 -0.04 7.32 7.08 1accA1 SER 25 H 0.23 0.35 0.29 -0.55 8.46 8.79 1accA1 SER 25 HA 0.34 0.25 0.67 -0.75 4.49 5.00 1accA1 SER 25 HB2 0.16 0.00 0.12 -0.04 3.95 4.19 1accA1 SER 25 HB3 0.23 0.20 0.18 -0.04 3.93 4.50 1accA1 ASP 26 H 0.16 -0.07 0.09 -0.55 8.40 8.03 1accA1 ASP 26 HA 0.03 0.23 0.55 -0.75 4.63 4.69 1accA1 ASP 26 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 1accA1 ASP 26 HB3 0.04 0.10 0.10 -0.04 2.70 2.90 1accA1 LEU 27 H -0.06 0.13 0.14 -0.55 8.37 8.04 1accA1 LEU 27 HA -0.14 0.24 0.35 -0.75 4.35 4.05 1accA1 LEU 27 HB2 -0.06 0.09 0.10 -0.04 1.64 1.73 1accA1 LEU 27 HB3 -0.10 -0.05 0.10 -0.04 1.64 1.56 1accA1 LEU 27 HG -0.14 0.00 -0.08 -0.04 1.64 1.38 1accA1 LEU 27 HD13 -0.12 0.03 0.01 -0.04 0.93 0.82 1accA1 LEU 27 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 1accA1 ASN 28 H -0.21 -0.03 -0.22 -0.55 8.53 7.52 1accA1 ASN 28 HA -0.76 0.36 1.05 -0.75 4.76 4.66 1accA1 ASN 28 HB2 -0.16 0.03 0.16 -0.04 2.88 2.87 1accA1 ASN 28 HB3 -0.20 0.08 0.02 -0.04 2.79 2.66 1accA1 ASN 28 HD21 -0.09 0.00 -0.07 -0.04 7.03 6.83 1accA1 ASN 28 HD22 -0.13 0.10 -0.16 -0.04 7.74 7.51 1accA1 PHE 29 H -0.85 0.23 -0.30 -0.55 8.34 6.87 1accA1 PHE 29 HA -1.82 -0.02 0.13 -0.75 4.62 2.15 1accA1 PHE 29 HB2 -0.47 0.14 0.03 -0.04 3.15 2.81 1accA1 PHE 29 HB3 -1.08 0.04 0.07 -0.04 3.06 2.05 1accA1 PHE 29 HD2 -0.44 0.01 -0.16 -0.04 7.28 6.65 1accA1 PHE 29 HE2 -0.06 -0.06 0.07 -0.04 7.38 7.29 1accA1 PHE 29 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.19 1accA1 GLN 30 H -0.14 -0.14 -0.22 -0.55 8.47 7.42 1accA1 GLN 30 HA -0.00 0.31 0.90 -0.75 4.36 4.82 1accA1 GLN 30 HB2 -0.00 -0.11 -0.03 -0.04 2.15 1.96 1accA1 GLN 30 HB3 0.01 0.04 0.01 -0.04 2.02 2.03 1accA1 GLN 30 HG2 -0.10 0.06 -0.35 -0.04 2.40 1.97 1accA1 GLN 30 HG3 -0.04 -0.04 -0.07 -0.04 2.39 2.19 1accA1 GLN 30 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1accA1 GLN 30 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 1accA1 ALA 31 H 0.21 -0.13 -0.01 -0.55 8.40 7.93 1accA1 ALA 31 HA 0.15 0.35 0.94 -0.75 4.34 5.04 1accA1 ALA 31 HB3 0.12 -0.04 0.11 -0.04 1.41 1.56 1accA1 PRO 32 HA -0.43 0.00 0.26 -0.51 4.44 3.77 1accA1 PRO 32 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1accA1 PRO 32 HB3 -0.15 0.05 -0.04 -0.04 2.02 1.84 1accA1 PRO 32 HG2 0.12 -0.04 0.00 -0.04 2.03 2.07 1accA1 PRO 32 HG3 0.36 0.04 -0.12 -0.04 2.03 2.27 1accA1 PRO 32 HD2 0.12 0.10 0.14 -0.04 3.68 4.00 1accA1 PRO 32 HD3 0.23 0.42 -0.26 -0.04 3.65 4.00 1accA1 MET 33 H -0.22 0.53 0.43 -0.55 8.47 8.66 1accA1 MET 33 HA 0.05 0.14 0.96 -0.75 4.52 4.92 1accA1 MET 33 HB2 0.01 0.15 0.21 -0.04 2.15 2.48 1accA1 MET 33 HB3 0.17 -0.03 -0.02 -0.04 2.03 2.12 1accA1 MET 33 HG2 0.14 -0.03 0.03 -0.04 2.63 2.73 1accA1 MET 33 HG3 0.28 0.17 0.04 -0.04 2.56 3.01 1accA1 MET 33 HE3 0.09 0.01 -0.10 -0.04 2.10 2.06 1accA1 VAL 34 H -0.28 0.26 0.34 -0.55 8.24 8.01 1accA1 VAL 34 HA -0.17 0.35 0.99 -0.75 4.13 4.54 1accA1 VAL 34 HB -0.65 -0.08 0.10 -0.04 2.12 1.45 1accA1 VAL 34 HG13 -0.97 -0.01 -0.20 -0.04 0.97 -0.25 1accA1 VAL 34 HG23 -0.13 0.00 -0.20 -0.04 0.95 0.58 1accA1 VAL 35 H -0.15 0.65 0.35 -0.55 8.24 8.53 1accA1 VAL 35 HA -0.39 0.34 1.06 -0.75 4.13 4.38 1accA1 VAL 35 HB -0.09 -0.02 0.21 -0.04 2.12 2.18 1accA1 VAL 35 HG13 -0.46 0.01 -0.06 -0.04 0.97 0.42 1accA1 VAL 35 HG23 -0.13 -0.03 -0.09 -0.04 0.95 0.66 1accA1 THR 36 H -0.20 0.67 0.39 -0.55 8.28 8.59 1accA1 THR 36 HA 0.04 0.13 0.64 -0.75 4.39 4.44 1accA1 THR 36 HB -0.21 0.04 -0.10 -0.04 4.32 4.01 1accA1 THR 36 HG23 -0.36 -0.01 -0.25 -0.04 1.22 0.56 1accA1 SER 37 H 0.10 0.18 0.24 -0.55 8.46 8.43 1accA1 SER 37 HA 0.11 0.22 1.24 -0.75 4.49 5.30 1accA1 SER 37 HB2 0.12 0.19 -0.11 -0.04 3.95 4.10 1accA1 SER 37 HB3 0.13 -0.09 -0.05 -0.04 3.93 3.88 1accA1 SER 38 H 0.12 0.48 0.25 -0.55 8.46 8.76 1accA1 SER 38 HA 0.09 0.09 0.83 -0.75 4.49 4.75 1accA1 SER 38 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 1accA1 SER 38 HB3 0.13 -0.03 0.03 -0.04 3.93 4.01 1accA1 THR 39 H 0.04 -0.00 0.21 -0.55 8.28 7.99 1accA1 THR 39 HA 0.04 0.87 1.06 -0.75 4.39 5.61 1accA1 THR 39 HB 0.03 -0.08 0.10 -0.04 4.32 4.32 1accA1 THR 39 HG23 0.04 0.02 0.12 -0.04 1.22 1.36 1accA1 THR 40 H 0.00 -0.00 0.11 -0.55 8.28 7.84 1accA1 THR 40 HA -0.04 0.28 0.69 -0.75 4.39 4.57 1accA1 THR 40 HB -0.04 0.13 0.21 -0.04 4.32 4.58 1accA1 THR 40 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 1accA1 GLY 41 H -0.11 0.58 0.15 -0.55 8.43 8.51 1accA1 GLY 41 HA2 -0.19 0.11 0.46 -0.51 4.01 3.88 1accA1 GLY 41 HA3 -0.22 0.04 0.45 -0.51 4.01 3.77 1accA1 ASP 42 H -0.09 0.02 -0.43 -0.55 8.40 7.35 1accA1 ASP 42 HA -0.11 -0.01 0.67 -0.75 4.63 4.42 1accA1 ASP 42 HB2 -0.06 -0.03 0.09 -0.04 2.71 2.67 1accA1 ASP 42 HB3 -0.02 0.04 0.16 -0.04 2.70 2.85 1accA1 LEU 43 H -0.04 0.59 0.40 -0.55 8.37 8.76 1accA1 LEU 43 HA 0.09 0.18 0.68 -0.75 4.35 4.55 1accA1 LEU 43 HB2 -0.16 0.00 -0.02 -0.04 1.64 1.42 1accA1 LEU 43 HB3 -0.10 -0.00 0.03 -0.04 1.64 1.53 1accA1 LEU 43 HG -0.29 0.13 -0.07 -0.04 1.64 1.37 1accA1 LEU 43 HD13 -1.64 -0.03 -0.16 -0.04 0.93 -0.94 1accA1 LEU 43 HD23 -0.24 0.01 -0.27 -0.04 0.89 0.35 1accA1 SER 44 H 0.08 -0.07 -0.36 -0.55 8.46 7.57 1accA1 SER 44 HA 0.21 0.10 0.38 -0.75 4.49 4.42 1accA1 SER 44 HB2 0.07 -0.02 0.01 -0.04 3.95 3.98 1accA1 SER 44 HB3 0.10 0.17 0.15 -0.04 3.93 4.30 1accA1 ILE 45 H 0.16 0.32 0.25 -0.55 8.25 8.43 1accA1 ILE 45 HA 0.08 0.23 0.91 -0.75 4.18 4.65 1accA1 ILE 45 HB 0.05 -0.07 0.11 -0.04 1.89 1.94 1accA1 ILE 45 HG12 -0.13 0.05 -0.05 -0.04 1.49 1.31 1accA1 ILE 45 HG13 -0.39 0.07 -0.31 -0.04 1.21 0.54 1accA1 ILE 45 HG23 0.10 -0.00 -0.20 -0.04 0.93 0.79 1accA1 ILE 45 HD13 -1.15 0.00 -0.12 -0.04 0.88 -0.43 1accA1 PRO 46 HA 0.03 0.07 0.44 -0.51 4.44 4.47 1accA1 PRO 46 HB2 0.03 -0.09 0.03 -0.04 2.28 2.22 1accA1 PRO 46 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1accA1 PRO 46 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 1accA1 PRO 46 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 1accA1 PRO 46 HD2 0.09 0.11 0.13 -0.04 3.68 3.97 1accA1 PRO 46 HD3 0.08 0.32 -0.13 -0.04 3.65 3.88 1accA1 SER 47 H -0.02 0.19 0.12 -0.55 8.46 8.21 1accA1 SER 47 HA -0.06 0.17 0.39 -0.75 4.49 4.24 1accA1 SER 47 HB2 -0.08 0.05 -0.01 -0.04 3.95 3.87 1accA1 SER 47 HB3 -0.12 0.05 -0.06 -0.04 3.93 3.76 1accA1 SER 48 H -0.00 0.00 -0.34 -0.55 8.46 7.57 1accA1 SER 48 HA -0.01 0.09 0.32 -0.75 4.49 4.14 1accA1 SER 48 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 1accA1 SER 48 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1accA1 GLU 49 H 0.03 0.36 -0.55 -0.55 8.60 7.90 1accA1 GLU 49 HA -0.03 0.16 0.81 -0.75 4.29 4.47 1accA1 GLU 49 HB2 -0.14 -0.00 0.17 -0.04 2.09 2.07 1accA1 GLU 49 HB3 -0.03 -0.08 0.00 -0.04 1.99 1.84 1accA1 GLU 49 HG2 0.10 0.06 -0.01 -0.04 2.34 2.44 1accA1 GLU 49 HG3 0.28 0.08 -0.18 -0.04 2.34 2.48 1accA1 LEU 50 H 0.03 0.58 -0.39 -0.55 8.37 8.04 1accA1 LEU 50 HA 0.15 0.21 0.84 -0.75 4.35 4.79 1accA1 LEU 50 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 1accA1 LEU 50 HB3 0.00 -0.01 0.13 -0.04 1.64 1.72 1accA1 LEU 50 HG 0.08 0.08 -0.22 -0.04 1.64 1.54 1accA1 LEU 50 HD13 -0.23 -0.03 0.03 -0.04 0.93 0.66 1accA1 LEU 50 HD23 0.24 0.03 -0.05 -0.04 0.89 1.08 1accA1 GLU 51 H 0.02 0.12 -0.27 -0.55 8.60 7.93 1accA1 GLU 51 HA 0.00 0.06 0.29 -0.75 4.29 3.88 1accA1 GLU 51 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1accA1 GLU 51 HB3 0.00 0.01 0.01 -0.04 1.99 1.96 1accA1 GLU 51 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.21 1accA1 GLU 51 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 1accA1 ASN 52 H 0.05 0.10 -0.27 -0.55 8.53 7.87 1accA1 ASN 52 HA 0.05 0.09 0.35 -0.75 4.76 4.49 1accA1 ASN 52 HB2 0.14 0.05 -0.12 -0.04 2.88 2.90 1accA1 ASN 52 HB3 0.24 -0.02 0.02 -0.04 2.79 2.99 1accA1 ASN 52 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1accA1 ASN 52 HD22 0.00 0.03 -0.09 -0.04 7.74 7.64 1accA1 ILE 53 H 0.06 0.49 -0.65 -0.55 8.25 7.61 1accA1 ILE 53 HA 0.06 0.15 0.76 -0.75 4.18 4.40 1accA1 ILE 53 HB 0.07 0.12 0.01 -0.04 1.89 2.05 1accA1 ILE 53 HG12 0.15 -0.12 -0.25 -0.04 1.49 1.23 1accA1 ILE 53 HG13 0.18 -0.02 -0.12 -0.04 1.21 1.20 1accA1 ILE 53 HG23 0.10 0.02 -0.24 -0.04 0.93 0.77 1accA1 ILE 53 HD13 0.14 0.05 -0.11 -0.04 0.88 0.92 1accA1 PRO 54 HA -0.01 0.06 0.53 -0.51 4.44 4.51 1accA1 PRO 54 HB2 0.00 -0.12 0.03 -0.04 2.28 2.16 1accA1 PRO 54 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1accA1 PRO 54 HG2 0.03 -0.08 0.12 -0.04 2.03 2.05 1accA1 PRO 54 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1accA1 PRO 54 HD2 0.02 0.16 0.21 -0.04 3.68 4.03 1accA1 PRO 54 HD3 -0.06 0.17 0.10 -0.04 3.65 3.81 1accA1 SER 55 H 0.01 0.15 0.16 -0.55 8.46 8.23 1accA1 SER 55 HA 0.01 0.13 0.31 -0.75 4.49 4.18 1accA1 SER 55 HB2 0.02 0.05 0.14 -0.04 3.95 4.11 1accA1 SER 55 HB3 0.03 -0.08 0.10 -0.04 3.93 3.95 1accA1 GLU 56 H 0.05 0.01 -0.32 -0.55 8.60 7.80 1accA1 GLU 56 HA 0.20 0.15 0.50 -0.75 4.29 4.38 1accA1 GLU 56 HB2 0.01 0.06 0.03 -0.04 2.09 2.14 1accA1 GLU 56 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 1accA1 GLU 56 HG2 0.03 -0.08 0.00 -0.04 2.34 2.25 1accA1 GLU 56 HG3 0.04 0.05 -0.05 -0.04 2.34 2.34 1accA1 ASN 57 H 0.07 0.19 -0.08 -0.55 8.53 8.17 1accA1 ASN 57 HA 0.13 0.10 0.49 -0.75 4.76 4.72 1accA1 ASN 57 HB2 0.08 0.10 0.03 -0.04 2.88 3.05 1accA1 ASN 57 HB3 0.13 -0.01 0.13 -0.04 2.79 3.00 1accA1 ASN 57 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.01 1accA1 ASN 57 HD22 0.09 -0.02 0.03 -0.04 7.74 7.81 1accA1 GLN 58 H 0.05 0.25 -0.79 -0.55 8.47 7.43 1accA1 GLN 58 HA -0.29 0.07 0.43 -0.75 4.36 3.81 1accA1 GLN 58 HB2 -0.26 0.19 -0.01 -0.04 2.15 2.02 1accA1 GLN 58 HB3 -0.31 -0.18 0.09 -0.04 2.02 1.58 1accA1 GLN 58 HG2 -0.04 -0.02 -0.22 -0.04 2.40 2.08 1accA1 GLN 58 HG3 -0.03 0.11 -0.42 -0.04 2.39 2.01 1accA1 GLN 58 HE21 -0.02 -0.13 -0.11 -0.04 6.97 6.67 1accA1 GLN 58 HE22 -0.01 0.36 -0.25 -0.04 7.69 7.75 1accA1 TYR 59 H 0.17 0.30 -0.49 -0.55 8.29 7.73 1accA1 TYR 59 HA -0.18 0.10 0.76 -0.75 4.56 4.48 1accA1 TYR 59 HB2 -0.02 0.05 0.25 -0.04 3.06 3.30 1accA1 TYR 59 HB3 -0.01 0.04 0.09 -0.04 2.98 3.05 1accA1 TYR 59 HD2 -0.03 0.14 -0.07 -0.04 7.15 7.15 1accA1 TYR 59 HE2 -0.02 -0.00 -0.27 -0.04 6.85 6.51 1accA1 PHE 60 H -0.36 0.21 -0.00 -0.55 8.34 7.63 1accA1 PHE 60 HA 0.15 0.15 0.59 -0.75 4.62 4.75 1accA1 PHE 60 HB2 0.20 -0.02 0.06 -0.04 3.15 3.35 1accA1 PHE 60 HB3 0.21 0.08 0.02 -0.04 3.06 3.33 1accA1 PHE 60 HD2 0.14 0.01 -0.34 -0.04 7.28 7.05 1accA1 PHE 60 HE2 -0.07 -0.00 -0.08 -0.04 7.38 7.18 1accA1 PHE 60 HZ -0.11 -0.02 -0.08 -0.04 7.32 7.08 1accA1 GLN 61 H 0.25 0.28 0.26 -0.55 8.47 8.71 1accA1 GLN 61 HA 0.12 0.25 0.70 -0.75 4.36 4.68 1accA1 GLN 61 HB2 0.05 0.02 -0.69 -0.04 2.15 1.49 1accA1 GLN 61 HB3 -0.01 -0.26 -0.12 -0.04 2.02 1.58 1accA1 GLN 61 HG2 0.06 0.11 0.02 -0.04 2.40 2.56 1accA1 GLN 61 HG3 0.11 0.34 0.12 -0.04 2.39 2.91 1accA1 GLN 61 HE21 0.00 -0.20 0.09 -0.04 6.97 6.82 1accA1 GLN 61 HE22 0.04 0.25 0.14 -0.04 7.69 8.08 1accA1 SER 62 H 0.24 0.37 0.07 -0.55 8.46 8.59 1accA1 SER 62 HA 0.10 0.31 0.69 -0.75 4.49 4.84 1accA1 SER 62 HB2 -0.52 0.04 0.25 -0.04 3.95 3.68 1accA1 SER 62 HB3 -0.39 0.13 -0.11 -0.04 3.93 3.52 1accA1 ALA 63 H 0.51 0.44 0.39 -0.55 8.40 9.20 1accA1 ALA 63 HA 0.06 0.11 0.55 -0.75 4.34 4.30 1accA1 ALA 63 HB3 -0.87 0.03 0.06 -0.04 1.41 0.59 1accA1 ILE 64 H -0.63 0.49 0.42 -0.55 8.25 7.97 1accA1 ILE 64 HA -0.25 0.42 1.15 -0.75 4.18 4.75 1accA1 ILE 64 HB -0.19 -0.05 0.15 -0.04 1.89 1.76 1accA1 ILE 64 HG12 -0.60 0.04 0.05 -0.04 1.49 0.94 1accA1 ILE 64 HG13 -0.48 -0.17 -0.42 -0.04 1.21 0.10 1accA1 ILE 64 HG23 -0.19 0.01 -0.03 -0.04 0.93 0.67 1accA1 ILE 64 HD13 -0.75 0.00 -0.02 -0.04 0.88 0.07 1accA1 TRP 65 H 0.19 0.45 0.43 -0.55 7.97 8.49 1accA1 TRP 65 HA -0.05 0.46 1.09 -0.75 4.62 5.37 1accA1 TRP 65 HB2 -0.04 -0.11 0.02 -0.04 3.23 3.06 1accA1 TRP 65 HB3 -0.05 -0.01 -0.06 -0.04 3.23 3.06 1accA1 TRP 65 HD1 -0.08 0.02 -0.32 -0.04 7.22 6.80 1accA1 TRP 65 HE1 -0.13 0.08 -0.11 -0.04 10.20 10.00 1accA1 TRP 65 HE3 -0.10 0.02 -0.22 -0.04 7.59 7.25 1accA1 TRP 65 HZ2 -0.51 0.09 -0.15 -0.04 7.44 6.82 1accA1 TRP 65 HZ3 -0.47 0.02 -0.39 -0.04 7.13 6.26 1accA1 TRP 65 HH2 -1.31 -0.00 -0.23 -0.04 7.19 5.61 1accA1 SER 66 H 0.14 0.44 0.35 -0.55 8.46 8.85 1accA1 SER 66 HA -0.02 0.35 0.90 -0.75 4.49 4.96 1accA1 SER 66 HB2 -0.05 0.03 -0.13 -0.04 3.95 3.76 1accA1 SER 66 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1accA1 GLY 67 H -0.24 0.40 0.36 -0.55 8.43 8.40 1accA1 GLY 67 HA2 -0.22 -0.01 0.24 -0.51 4.01 3.52 1accA1 GLY 67 HA3 -0.07 0.20 0.70 -0.51 4.01 4.33 1accA1 PHE 68 H 0.07 0.62 0.33 -0.55 8.34 8.80 1accA1 PHE 68 HA 0.02 0.18 0.79 -0.75 4.62 4.86 1accA1 PHE 68 HB2 0.02 0.07 -0.11 -0.04 3.15 3.08 1accA1 PHE 68 HB3 0.02 -0.06 -0.07 -0.04 3.06 2.91 1accA1 PHE 68 HD2 0.01 0.07 -0.47 -0.04 7.28 6.85 1accA1 PHE 68 HE2 -0.02 -0.10 -0.02 -0.04 7.38 7.20 1accA1 PHE 68 HZ -0.03 -0.02 -0.00 -0.04 7.32 7.23 1accA1 ILE 69 H 0.26 0.40 0.35 -0.55 8.25 8.71 1accA1 ILE 69 HA 0.02 0.46 1.06 -0.75 4.18 4.96 1accA1 ILE 69 HB 0.15 -0.07 -0.09 -0.04 1.89 1.84 1accA1 ILE 69 HG12 -0.04 -0.03 -0.21 -0.04 1.49 1.17 1accA1 ILE 69 HG13 0.17 0.14 0.11 -0.04 1.21 1.59 1accA1 ILE 69 HG23 -0.26 -0.01 -0.06 -0.04 0.93 0.56 1accA1 ILE 69 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61 1accA1 LYS 70 H 0.07 0.65 0.31 -0.55 8.42 8.90 1accA1 LYS 70 HA 0.17 0.23 0.88 -0.75 4.32 4.84 1accA1 LYS 70 HB2 0.07 -0.06 -0.05 -0.04 1.87 1.79 1accA1 LYS 70 HB3 0.06 -0.01 -0.12 -0.04 1.79 1.68 1accA1 LYS 70 HG2 0.07 0.15 -0.17 -0.04 1.46 1.47 1accA1 LYS 70 HG3 0.07 0.06 0.04 -0.04 1.46 1.59 1accA1 LYS 70 HD2 0.03 -0.09 -0.12 -0.04 1.69 1.47 1accA1 LYS 70 HD3 0.04 -0.06 -0.22 -0.04 1.68 1.40 1accA1 LYS 70 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 1accA1 LYS 70 HE3 0.05 0.11 -0.36 -0.04 2.99 2.76 1accA1 VAL 71 H 0.21 0.27 0.12 -0.55 8.24 8.30 1accA1 VAL 71 HA 0.22 0.17 0.96 -0.75 4.13 4.73 1accA1 VAL 71 HB 0.24 0.02 -0.15 -0.04 2.12 2.19 1accA1 VAL 71 HG13 0.21 0.03 -0.39 -0.04 0.97 0.79 1accA1 VAL 71 HG23 0.15 -0.06 -0.04 -0.04 0.95 0.96 1accA1 LYS 72 H 0.13 0.18 0.09 -0.55 8.42 8.27 1accA1 LYS 72 HA 0.08 0.11 0.47 -0.75 4.32 4.22 1accA1 LYS 72 HB2 0.08 0.05 0.07 -0.04 1.87 2.03 1accA1 LYS 72 HB3 0.07 -0.01 0.04 -0.04 1.79 1.85 1accA1 LYS 72 HG2 0.05 -0.01 0.02 -0.04 1.46 1.48 1accA1 LYS 72 HG3 0.05 0.02 0.07 -0.04 1.46 1.56 1accA1 LYS 72 HD2 0.05 0.02 -0.00 -0.04 1.69 1.72 1accA1 LYS 72 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.63 1accA1 LYS 72 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1accA1 LYS 72 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1accA1 LYS 73 H 0.11 0.13 -0.25 -0.55 8.42 7.84 1accA1 LYS 73 HA 0.06 0.08 0.73 -0.75 4.32 4.43 1accA1 LYS 73 HB2 0.04 -0.08 -0.02 -0.04 1.87 1.78 1accA1 LYS 73 HB3 0.03 0.09 -0.01 -0.04 1.79 1.86 1accA1 LYS 73 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 1accA1 LYS 73 HG3 0.04 0.29 -0.12 -0.04 1.46 1.63 1accA1 LYS 73 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1accA1 LYS 73 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1accA1 LYS 73 HE2 0.04 0.05 -0.15 -0.04 2.99 2.88 1accA1 LYS 73 HE3 0.04 -0.07 -0.12 -0.04 2.99 2.80 1accA1 SER 74 H 0.07 0.06 0.14 -0.55 8.46 8.18 1accA1 SER 74 HA 0.12 0.40 0.59 -0.75 4.49 4.85 1accA1 SER 74 HB2 0.04 0.00 0.15 -0.04 3.95 4.10 1accA1 SER 74 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 1accA1 ASP 75 H 0.10 0.45 0.34 -0.55 8.40 8.74 1accA1 ASP 75 HA -0.10 0.02 0.40 -0.75 4.63 4.19 1accA1 ASP 75 HB2 -0.10 0.31 -0.22 -0.04 2.71 2.66 1accA1 ASP 75 HB3 -0.42 0.01 -0.10 -0.04 2.70 2.15 1accA1 GLU 76 H -0.33 0.13 0.18 -0.55 8.60 8.04 1accA1 GLU 76 HA -0.08 0.21 0.83 -0.75 4.29 4.49 1accA1 GLU 76 HB2 -0.16 -0.04 0.10 -0.04 2.09 1.94 1accA1 GLU 76 HB3 -0.11 0.06 -0.13 -0.04 1.99 1.77 1accA1 GLU 76 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.11 1accA1 GLU 76 HG3 -0.05 -0.07 -0.29 -0.04 2.34 1.89 1accA1 TYR 77 H 0.04 0.75 0.29 -0.55 8.29 8.82 1accA1 TYR 77 HA -0.24 0.49 1.11 -0.75 4.56 5.17 1accA1 TYR 77 HB2 -0.28 0.04 -0.02 -0.04 3.06 2.76 1accA1 TYR 77 HB3 -0.44 -0.03 -0.07 -0.04 2.98 2.39 1accA1 TYR 77 HD2 -0.49 0.06 -0.26 -0.04 7.15 6.43 1accA1 TYR 77 HE2 -0.60 0.03 -0.12 -0.04 6.85 6.11 1accA1 THR 78 H -0.11 0.37 0.29 -0.55 8.28 8.29 1accA1 THR 78 HA -0.02 0.23 0.74 -0.75 4.39 4.58 1accA1 THR 78 HB -0.03 -0.09 0.06 -0.04 4.32 4.22 1accA1 THR 78 HG23 0.01 0.03 -0.24 -0.04 1.22 0.99 1accA1 PHE 79 H 0.21 0.24 0.08 -0.55 8.34 8.31 1accA1 PHE 79 HA 0.20 0.26 1.09 -0.75 4.62 5.41 1accA1 PHE 79 HB2 0.05 -0.02 0.01 -0.04 3.15 3.15 1accA1 PHE 79 HB3 0.05 0.03 -0.01 -0.04 3.06 3.09 1accA1 PHE 79 HD2 0.06 0.08 -0.06 -0.04 7.28 7.31 1accA1 PHE 79 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.18 1accA1 PHE 79 HZ 0.11 -0.00 -0.13 -0.04 7.32 7.25 1accA1 ALA 80 H 0.26 0.70 0.27 -0.55 8.40 9.09 1accA1 ALA 80 HA 0.09 0.14 0.72 -0.75 4.34 4.54 1accA1 ALA 80 HB3 0.04 0.01 -0.15 -0.04 1.41 1.27 1accA1 THR 81 H 0.02 0.20 0.16 -0.55 8.28 8.11 1accA1 THR 81 HA -0.03 0.33 0.97 -0.75 4.39 4.91 1accA1 THR 81 HB -0.80 0.07 0.07 -0.04 4.32 3.62 1accA1 THR 81 HG23 -0.01 0.02 -0.28 -0.04 1.22 0.92 1accA1 SER 82 H -0.42 0.36 0.23 -0.55 8.46 8.08 1accA1 SER 82 HA 0.00 0.07 0.35 -0.75 4.49 4.15 1accA1 SER 82 HB2 -0.23 0.07 0.15 -0.04 3.95 3.90 1accA1 SER 82 HB3 -0.01 0.09 0.09 -0.04 3.93 4.07 1accA1 ALA 83 H -0.12 0.03 -0.64 -0.55 8.40 7.12 1accA1 ALA 83 HA 0.12 0.16 0.74 -0.75 4.34 4.61 1accA1 ALA 83 HB3 0.37 0.04 -0.03 -0.04 1.41 1.75 1accA1 ASP 84 H 0.05 0.30 0.02 -0.55 8.40 8.22 1accA1 ASP 84 HA 0.08 0.04 0.35 -0.75 4.63 4.35 1accA1 ASP 84 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 1accA1 ASP 84 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1accA1 ASN 85 H 0.07 0.01 -0.39 -0.55 8.53 7.68 1accA1 ASN 85 HA -0.05 0.12 0.46 -0.75 4.76 4.55 1accA1 ASN 85 HB2 -0.27 0.05 0.04 -0.04 2.88 2.66 1accA1 ASN 85 HB3 -0.06 -0.02 0.08 -0.04 2.79 2.75 1accA1 ASN 85 HD21 0.17 0.01 0.01 -0.04 7.03 7.18 1accA1 ASN 85 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1accA1 HIS 86 H 0.26 0.34 -0.20 -0.55 8.41 8.26 1accA1 HIS 86 HA 0.03 0.20 0.90 -0.75 4.63 5.01 1accA1 HIS 86 HB2 0.22 -0.03 0.10 -0.04 3.26 3.51 1accA1 HIS 86 HB3 -0.19 0.30 0.34 -0.04 3.20 3.61 1accA1 HIS 86 HD2 -0.04 0.06 0.15 -0.04 6.97 7.09 1accA1 HIS 86 HE1 0.08 -0.03 -0.02 -0.04 7.75 7.73 1accA1 VAL 87 H 0.14 0.34 -0.25 -0.55 8.24 7.91 1accA1 VAL 87 HA 0.28 0.44 1.11 -0.75 4.13 5.20 1accA1 VAL 87 HB 0.20 -0.07 -0.02 -0.04 2.12 2.19 1accA1 VAL 87 HG13 0.19 -0.03 -0.23 -0.04 0.97 0.87 1accA1 VAL 87 HG23 0.67 -0.01 -0.26 -0.04 0.95 1.31 1accA1 THR 88 H 0.11 0.50 0.23 -0.55 8.28 8.57 1accA1 THR 88 HA -0.29 0.22 0.51 -0.75 4.39 4.07 1accA1 THR 88 HB -0.18 -0.08 0.10 -0.04 4.32 4.11 1accA1 THR 88 HG23 -0.81 0.03 0.03 -0.04 1.22 0.43 1accA1 MET 89 H -0.44 0.21 0.21 -0.55 8.47 7.91 1accA1 MET 89 HA -0.02 0.46 1.17 -0.75 4.52 5.38 1accA1 MET 89 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.08 1accA1 MET 89 HB3 -0.11 -0.10 0.08 -0.04 2.03 1.86 1accA1 MET 89 HG2 -0.12 0.00 -0.26 -0.04 2.63 2.21 1accA1 MET 89 HG3 -0.03 0.06 0.01 -0.04 2.56 2.55 1accA1 MET 89 HE3 -0.76 0.02 -0.13 -0.04 2.10 1.18 1accA1 TRP 90 H 0.36 0.58 0.38 -0.55 7.97 8.74 1accA1 TRP 90 HA -0.00 0.20 0.78 -0.75 4.62 4.84 1accA1 TRP 90 HB2 -0.02 -0.01 0.00 -0.04 3.23 3.16 1accA1 TRP 90 HB3 -0.00 -0.15 -0.27 -0.04 3.23 2.76 1accA1 TRP 90 HD1 0.01 0.07 -0.35 -0.04 7.22 6.91 1accA1 TRP 90 HE1 0.01 0.01 -0.06 -0.04 10.20 10.12 1accA1 TRP 90 HE3 -0.01 0.25 -0.05 -0.04 7.59 7.74 1accA1 TRP 90 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.34 1accA1 TRP 90 HZ3 -0.00 0.01 -0.20 -0.04 7.13 6.90 1accA1 TRP 90 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 1accA1 VAL 91 H 0.16 0.82 0.18 -0.55 8.24 8.85 1accA1 VAL 91 HA 0.06 0.40 0.88 -0.75 4.13 4.72 1accA1 VAL 91 HB 0.06 0.04 0.13 -0.04 2.12 2.31 1accA1 VAL 91 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 1accA1 VAL 91 HG23 -0.30 -0.01 -0.16 -0.04 0.95 0.44 1accA1 ASP 92 H 0.13 0.62 0.18 -0.55 8.40 8.79 1accA1 ASP 92 HA 0.13 0.01 0.36 -0.75 4.63 4.37 1accA1 ASP 92 HB2 0.19 0.18 -0.15 -0.04 2.71 2.89 1accA1 ASP 92 HB3 0.14 0.01 0.30 -0.04 2.70 3.12 1accA1 ASP 93 H 0.13 0.07 -0.42 -0.55 8.40 7.64 1accA1 ASP 93 HA 0.05 -0.00 0.15 -0.75 4.63 4.07 1accA1 ASP 93 HB2 0.04 0.34 0.12 -0.04 2.71 3.16 1accA1 ASP 93 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 1accA1 GLN 94 H 0.18 0.42 -0.65 -0.55 8.47 7.86 1accA1 GLN 94 HA 0.16 0.09 0.69 -0.75 4.36 4.55 1accA1 GLN 94 HB2 0.11 -0.01 0.05 -0.04 2.15 2.26 1accA1 GLN 94 HB3 0.13 0.36 0.24 -0.04 2.02 2.71 1accA1 GLN 94 HG2 0.09 -0.02 -0.21 -0.04 2.40 2.22 1accA1 GLN 94 HG3 0.09 0.01 -0.03 -0.04 2.39 2.41 1accA1 GLN 94 HE21 0.07 -0.06 0.03 -0.04 6.97 6.96 1accA1 GLN 94 HE22 0.07 0.06 -0.03 -0.04 7.69 7.76 1accA1 GLU 95 H 0.21 0.18 0.11 -0.55 8.60 8.55 1accA1 GLU 95 HA -0.33 0.06 0.66 -0.75 4.29 3.92 1accA1 GLU 95 HB2 0.04 -0.02 0.09 -0.04 2.09 2.17 1accA1 GLU 95 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 1accA1 GLU 95 HG2 -0.26 0.03 -0.30 -0.04 2.34 1.77 1accA1 GLU 95 HG3 -0.84 0.04 0.06 -0.04 2.34 1.56 1accA1 VAL 96 H -0.22 0.48 0.40 -0.55 8.24 8.35 1accA1 VAL 96 HA 0.00 0.19 0.94 -0.75 4.13 4.51 1accA1 VAL 96 HB -0.02 -0.07 0.01 -0.04 2.12 2.00 1accA1 VAL 96 HG13 0.22 0.00 -0.04 -0.04 0.97 1.11 1accA1 VAL 96 HG23 0.11 0.05 -0.09 -0.04 0.95 0.97 1accA1 ILE 97 H -0.22 0.18 0.31 -0.55 8.25 7.97 1accA1 ILE 97 HA -0.04 0.30 1.02 -0.75 4.18 4.70 1accA1 ILE 97 HB -0.08 -0.16 0.03 -0.04 1.89 1.64 1accA1 ILE 97 HG12 0.04 0.13 0.03 -0.04 1.49 1.65 1accA1 ILE 97 HG13 0.04 -0.09 -0.36 -0.04 1.21 0.76 1accA1 ILE 97 HG23 0.00 0.04 0.05 -0.04 0.93 0.98 1accA1 ILE 97 HD13 0.07 -0.02 -0.31 -0.04 0.88 0.59 1accA1 ASN 98 H -0.05 0.09 0.52 -0.55 8.53 8.55 1accA1 ASN 98 HA -0.10 0.25 0.46 -0.75 4.76 4.61 1accA1 ASN 98 HB2 -0.12 0.12 -0.41 -0.04 2.88 2.43 1accA1 ASN 98 HB3 -0.05 -0.02 -0.04 -0.04 2.79 2.64 1accA1 ASN 98 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 1accA1 ASN 98 HD22 -0.03 0.02 0.12 -0.04 7.74 7.80 1accA1 SER 103 HA 0.02 0.40 0.49 -0.75 4.49 4.65 1accA1 SER 103 HB2 0.02 -0.12 0.21 -0.04 3.95 4.02 1accA1 SER 103 HB3 0.01 -0.09 0.17 -0.04 3.93 3.98 1accA1 ASN 104 H 0.04 0.26 0.25 -0.55 8.53 8.53 1accA1 ASN 104 HA 0.01 0.12 0.94 -0.75 4.76 5.08 1accA1 ASN 104 HB2 0.03 0.06 0.02 -0.04 2.88 2.95 1accA1 ASN 104 HB3 0.01 -0.08 0.12 -0.04 2.79 2.80 1accA1 ASN 104 HD21 0.00 -0.03 -0.10 -0.04 7.03 6.87 1accA1 ASN 104 HD22 0.01 0.05 -0.03 -0.04 7.74 7.72 1accA1 LYS 105 H 0.00 0.04 0.13 -0.55 8.42 8.04 1accA1 LYS 105 HA 0.00 0.24 0.40 -0.75 4.32 4.20 1accA1 LYS 105 HB2 -0.04 0.01 -0.04 -0.04 1.87 1.75 1accA1 LYS 105 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.71 1accA1 LYS 105 HG2 -0.04 -0.09 -0.26 -0.04 1.46 1.03 1accA1 LYS 105 HG3 -0.06 0.03 -0.21 -0.04 1.46 1.17 1accA1 LYS 105 HD2 -0.08 -0.02 -0.13 -0.04 1.69 1.43 1accA1 LYS 105 HD3 -0.13 -0.11 -0.21 -0.04 1.68 1.19 1accA1 LYS 105 HE2 -0.17 0.01 -0.58 -0.04 2.99 2.20 1accA1 LYS 105 HE3 -0.09 -0.04 -0.26 -0.04 2.99 2.56 1accA1 ILE 106 H 0.03 0.69 0.39 -0.55 8.25 8.81 1accA1 ILE 106 HA 0.05 0.09 0.86 -0.75 4.18 4.42 1accA1 ILE 106 HB 0.14 0.12 -0.13 -0.04 1.89 1.98 1accA1 ILE 106 HG12 0.06 0.09 -0.26 -0.04 1.49 1.34 1accA1 ILE 106 HG13 0.08 -0.02 0.06 -0.04 1.21 1.29 1accA1 ILE 106 HG23 0.32 0.01 0.01 -0.04 0.93 1.24 1accA1 ILE 106 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.90 1accA1 ARG 107 H 0.04 0.15 0.16 -0.55 8.46 8.25 1accA1 ARG 107 HA 0.04 0.20 0.90 -0.75 4.34 4.72 1accA1 ARG 107 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1accA1 ARG 107 HB3 0.04 0.00 0.08 -0.04 1.80 1.88 1accA1 ARG 107 HG2 0.06 -0.04 -0.31 -0.04 1.67 1.33 1accA1 ARG 107 HG3 0.02 0.13 -0.11 -0.04 1.67 1.67 1accA1 ARG 107 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.05 1accA1 ARG 107 HD3 0.03 0.01 -0.08 -0.04 3.22 3.14 1accA1 LEU 108 H 0.12 0.69 0.39 -0.55 8.37 9.02 1accA1 LEU 108 HA -0.24 0.13 0.87 -0.75 4.35 4.35 1accA1 LEU 108 HB2 0.18 -0.01 0.10 -0.04 1.64 1.88 1accA1 LEU 108 HB3 0.08 0.03 -0.07 -0.04 1.64 1.63 1accA1 LEU 108 HG -0.96 0.02 -0.08 -0.04 1.64 0.58 1accA1 LEU 108 HD13 -0.03 0.12 -0.41 -0.04 0.93 0.56 1accA1 LEU 108 HD23 0.22 -0.01 -0.14 -0.04 0.89 0.92 1accA1 GLU 109 H 0.36 0.18 0.08 -0.55 8.60 8.67 1accA1 GLU 109 HA 0.14 -0.02 0.64 -0.75 4.29 4.29 1accA1 GLU 109 HB2 0.18 0.04 -0.02 -0.04 2.09 2.25 1accA1 GLU 109 HB3 0.11 0.05 0.05 -0.04 1.99 2.15 1accA1 GLU 109 HG2 0.17 -0.01 -0.02 -0.04 2.34 2.44 1accA1 GLU 109 HG3 0.12 0.05 -0.01 -0.04 2.34 2.45 1accA1 LYS 110 H 0.10 0.01 0.16 -0.55 8.42 8.13 1accA1 LYS 110 HA 0.13 0.33 0.48 -0.75 4.32 4.50 1accA1 LYS 110 HB2 0.07 0.18 -0.11 -0.04 1.87 1.96 1accA1 LYS 110 HB3 0.08 -0.22 -0.22 -0.04 1.79 1.39 1accA1 LYS 110 HG2 0.05 -0.12 0.14 -0.04 1.46 1.49 1accA1 LYS 110 HG3 0.06 -0.07 0.20 -0.04 1.46 1.61 1accA1 LYS 110 HD2 0.03 -0.03 0.03 -0.04 1.69 1.69 1accA1 LYS 110 HD3 0.04 0.06 -0.14 -0.04 1.68 1.60 1accA1 LYS 110 HE2 0.03 -0.06 0.08 -0.04 2.99 3.00 1accA1 LYS 110 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 1accA1 GLY 111 H 0.08 0.28 0.22 -0.55 8.43 8.46 1accA1 GLY 111 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1accA1 GLY 111 HA3 0.02 0.13 0.72 -0.51 4.01 4.37 1accA1 ARG 112 H 0.06 0.25 0.02 -0.55 8.46 8.24 1accA1 ARG 112 HA -0.14 0.16 0.89 -0.75 4.34 4.50 1accA1 ARG 112 HB2 0.01 0.12 0.00 -0.04 1.90 2.00 1accA1 ARG 112 HB3 -0.68 0.05 -0.11 -0.04 1.80 1.01 1accA1 ARG 112 HG2 -0.09 0.06 -0.04 -0.04 1.67 1.56 1accA1 ARG 112 HG3 0.01 -0.02 -0.27 -0.04 1.67 1.35 1accA1 ARG 112 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1accA1 ARG 112 HD3 0.13 -0.09 -0.03 -0.04 3.22 3.18 1accA1 LEU 113 H -0.27 0.16 0.14 -0.55 8.37 7.85 1accA1 LEU 113 HA -0.05 0.34 0.87 -0.75 4.35 4.76 1accA1 LEU 113 HB2 -0.39 -0.05 0.12 -0.04 1.64 1.27 1accA1 LEU 113 HB3 -0.47 0.02 -0.05 -0.04 1.64 1.10 1accA1 LEU 113 HG -0.16 -0.06 -0.16 -0.04 1.64 1.22 1accA1 LEU 113 HD13 -0.33 0.00 -0.08 -0.04 0.93 0.48 1accA1 LEU 113 HD23 -0.04 0.04 -0.17 -0.04 0.89 0.67 1accA1 TYR 114 H 0.24 0.65 0.33 -0.55 8.29 8.96 1accA1 TYR 114 HA 0.15 0.12 0.98 -0.75 4.56 5.06 1accA1 TYR 114 HB2 0.12 -0.01 0.13 -0.04 3.06 3.25 1accA1 TYR 114 HB3 0.11 0.00 -0.00 -0.04 2.98 3.05 1accA1 TYR 114 HD2 0.11 0.06 -0.06 -0.04 7.15 7.22 1accA1 TYR 114 HE2 0.10 0.08 -0.02 -0.04 6.85 6.97 1accA1 GLN 115 H 0.28 0.12 0.18 -0.55 8.47 8.50 1accA1 GLN 115 HA -0.14 0.29 0.71 -0.75 4.36 4.47 1accA1 GLN 115 HB2 0.23 0.00 0.18 -0.04 2.15 2.53 1accA1 GLN 115 HB3 0.04 -0.16 0.11 -0.04 2.02 1.97 1accA1 GLN 115 HG2 -0.66 0.26 0.24 -0.04 2.40 2.20 1accA1 GLN 115 HG3 -0.16 -0.03 0.07 -0.04 2.39 2.24 1accA1 GLN 115 HE21 -0.17 -0.01 -0.02 -0.04 6.97 6.73 1accA1 GLN 115 HE22 -0.30 0.02 0.12 -0.04 7.69 7.49 1accA1 ILE 116 H -0.20 0.53 0.26 -0.55 8.25 8.29 1accA1 ILE 116 HA -0.01 0.33 1.11 -0.75 4.18 4.87 1accA1 ILE 116 HB -0.06 -0.07 -0.25 -0.04 1.89 1.47 1accA1 ILE 116 HG12 -0.11 0.03 -0.22 -0.04 1.49 1.14 1accA1 ILE 116 HG13 -0.05 0.01 -0.30 -0.04 1.21 0.82 1accA1 ILE 116 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.64 1accA1 ILE 116 HD13 -0.15 -0.00 -0.26 -0.04 0.88 0.43 1accA1 LYS 117 H 0.14 0.39 0.21 -0.55 8.42 8.61 1accA1 LYS 117 HA 0.07 0.39 0.99 -0.75 4.32 5.01 1accA1 LYS 117 HB2 -0.07 0.02 -0.14 -0.04 1.87 1.65 1accA1 LYS 117 HB3 0.20 -0.13 0.09 -0.04 1.79 1.91 1accA1 LYS 117 HG2 -0.46 -0.05 -0.09 -0.04 1.46 0.81 1accA1 LYS 117 HG3 0.09 0.09 -0.13 -0.04 1.46 1.47 1accA1 LYS 117 HD2 -0.15 0.08 0.04 -0.04 1.69 1.62 1accA1 LYS 117 HD3 -0.26 -0.05 -0.03 -0.04 1.68 1.30 1accA1 LYS 117 HE2 -0.51 -0.05 -0.06 -0.04 2.99 2.34 1accA1 LYS 117 HE3 -0.28 0.03 -0.04 -0.04 2.99 2.66 1accA1 ILE 118 H 0.25 0.55 0.34 -0.55 8.25 8.84 1accA1 ILE 118 HA 0.28 0.22 1.18 -0.75 4.18 5.10 1accA1 ILE 118 HB 0.61 -0.06 0.10 -0.04 1.89 2.49 1accA1 ILE 118 HG12 0.07 -0.00 -0.11 -0.04 1.49 1.41 1accA1 ILE 118 HG13 0.12 -0.07 -0.32 -0.04 1.21 0.90 1accA1 ILE 118 HG23 0.33 0.01 -0.20 -0.04 0.93 1.02 1accA1 ILE 118 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.61 1accA1 GLN 119 H 0.30 0.78 0.43 -0.55 8.47 9.43 1accA1 GLN 119 HA 0.15 0.28 1.13 -0.75 4.36 5.17 1accA1 GLN 119 HB2 0.29 -0.01 0.03 -0.04 2.15 2.42 1accA1 GLN 119 HB3 0.34 -0.01 0.19 -0.04 2.02 2.50 1accA1 GLN 119 HG2 0.36 0.03 -0.27 -0.04 2.40 2.48 1accA1 GLN 119 HG3 0.27 0.01 0.05 -0.04 2.39 2.68 1accA1 GLN 119 HE21 0.22 -0.01 -0.08 -0.04 6.97 7.05 1accA1 GLN 119 HE22 0.21 0.01 -0.18 -0.04 7.69 7.70 1accA1 TYR 120 H 0.40 0.40 0.36 -0.55 8.29 8.90 1accA1 TYR 120 HA 0.26 0.42 0.99 -0.75 4.56 5.47 1accA1 TYR 120 HB2 0.29 -0.04 -0.23 -0.04 3.06 3.04 1accA1 TYR 120 HB3 0.13 -0.02 -0.05 -0.04 2.98 3.00 1accA1 TYR 120 HD2 0.26 -0.05 -0.31 -0.04 7.15 7.01 1accA1 TYR 120 HE2 0.21 0.03 -0.22 -0.04 6.85 6.83 1accA1 GLN 121 H -0.19 0.52 0.31 -0.55 8.47 8.56 1accA1 GLN 121 HA -0.24 0.32 1.14 -0.75 4.36 4.82 1accA1 GLN 121 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.12 1accA1 GLN 121 HB3 -0.15 -0.03 0.11 -0.04 2.02 1.91 1accA1 GLN 121 HG2 -0.49 0.16 0.15 -0.04 2.40 2.18 1accA1 GLN 121 HG3 0.09 -0.13 -0.38 -0.04 2.39 1.93 1accA1 GLN 121 HE21 -0.17 -0.11 -0.01 -0.04 6.97 6.64 1accA1 GLN 121 HE22 -0.37 0.54 0.15 -0.04 7.69 7.97 1accA1 ARG 122 H -0.18 1.01 0.29 -0.55 8.46 9.02 1accA1 ARG 122 HA -0.09 -0.01 0.78 -0.75 4.34 4.26 1accA1 ARG 122 HB2 -0.56 0.02 -0.34 -0.04 1.90 0.98 1accA1 ARG 122 HB3 -0.04 0.15 0.08 -0.04 1.80 1.95 1accA1 ARG 122 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.50 1accA1 ARG 122 HG3 -0.12 -0.15 -0.10 -0.04 1.67 1.26 1accA1 ARG 122 HD2 -1.31 0.04 0.02 -0.04 3.22 1.93 1accA1 ARG 122 HD3 -0.12 0.01 -0.07 -0.04 3.22 3.00 1accA1 GLU 123 H -0.01 0.12 0.10 -0.55 8.60 8.26 1accA1 GLU 123 HA -0.02 0.08 0.48 -0.75 4.29 4.08 1accA1 GLU 123 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.19 1accA1 GLU 123 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1accA1 GLU 123 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 1accA1 GLU 123 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1accA1 ASN 124 H 0.02 0.00 -0.26 -0.55 8.53 7.75 1accA1 ASN 124 HA 0.01 0.31 0.74 -0.75 4.76 5.06 1accA1 ASN 124 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.75 1accA1 ASN 124 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 1accA1 ASN 124 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1accA1 ASN 124 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1accA1 PRO 125 HA 0.12 -0.12 0.55 -0.51 4.44 4.48 1accA1 PRO 125 HB2 0.31 -0.01 0.10 -0.04 2.28 2.63 1accA1 PRO 125 HB3 0.21 0.10 0.01 -0.04 2.02 2.31 1accA1 PRO 125 HG2 0.15 0.09 -0.26 -0.04 2.03 1.97 1accA1 PRO 125 HG3 0.13 0.07 -0.09 -0.04 2.03 2.10 1accA1 PRO 125 HD2 0.04 0.09 0.16 -0.04 3.68 3.92 1accA1 PRO 125 HD3 0.04 0.14 -0.84 -0.04 3.65 2.96 1accA1 THR 126 H 0.11 0.02 0.32 -0.55 8.28 8.19 1accA1 THR 126 HA 0.13 0.15 0.69 -0.75 4.39 4.61 1accA1 THR 126 HB 0.06 0.07 0.04 -0.04 4.32 4.45 1accA1 THR 126 HG23 0.06 -0.02 -0.03 -0.04 1.22 1.19 1accA1 GLU 127 H 0.12 -0.06 0.14 -0.55 8.60 8.25 1accA1 GLU 127 HA 0.00 0.09 0.69 -0.75 4.29 4.32 1accA1 GLU 127 HB2 0.04 -0.06 0.03 -0.04 2.09 2.06 1accA1 GLU 127 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1accA1 GLU 127 HG2 -0.03 0.35 0.04 -0.04 2.34 2.66 1accA1 GLU 127 HG3 -0.01 -0.07 0.09 -0.04 2.34 2.31 1accA1 LYS 128 H -0.18 0.02 0.12 -0.55 8.42 7.83 1accA1 LYS 128 HA -0.64 0.27 0.75 -0.75 4.32 3.94 1accA1 LYS 128 HB2 -0.28 -0.14 0.03 -0.04 1.87 1.44 1accA1 LYS 128 HB3 -0.41 0.04 0.04 -0.04 1.79 1.41 1accA1 LYS 128 HG2 -1.38 0.11 -0.16 -0.04 1.46 -0.01 1accA1 LYS 128 HG3 -0.70 -0.04 -0.19 -0.04 1.46 0.49 1accA1 LYS 128 HD2 -0.18 -0.09 -0.03 -0.04 1.69 1.35 1accA1 LYS 128 HD3 -0.24 0.01 -0.02 -0.04 1.68 1.39 1accA1 LYS 128 HE2 -0.06 0.28 0.01 -0.04 2.99 3.18 1accA1 LYS 128 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1accA1 GLY 129 H -0.54 0.60 0.26 -0.55 8.43 8.20 1accA1 GLY 129 HA2 -0.24 0.05 0.32 -0.51 4.01 3.64 1accA1 GLY 129 HA3 -0.07 0.02 0.51 -0.51 4.01 3.96 1accA1 LEU 130 H 0.14 0.36 0.19 -0.55 8.37 8.52 1accA1 LEU 130 HA 0.18 0.17 0.53 -0.75 4.35 4.48 1accA1 LEU 130 HB2 0.54 0.12 -0.25 -0.04 1.64 2.00 1accA1 LEU 130 HB3 0.40 -0.05 0.01 -0.04 1.64 1.95 1accA1 LEU 130 HG 0.18 -0.12 -0.36 -0.04 1.64 1.29 1accA1 LEU 130 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 1accA1 LEU 130 HD23 0.05 0.03 -0.18 -0.04 0.89 0.74 1accA1 ASP 131 H 0.15 0.31 -0.03 -0.55 8.40 8.28 1accA1 ASP 131 HA 0.11 0.07 0.76 -0.75 4.63 4.82 1accA1 ASP 131 HB2 0.08 0.03 -0.02 -0.04 2.71 2.76 1accA1 ASP 131 HB3 0.09 0.03 0.15 -0.04 2.70 2.93 1accA1 PHE 132 H 0.16 0.20 -0.17 -0.55 8.34 7.97 1accA1 PHE 132 HA -0.04 0.05 0.71 -0.75 4.62 4.58 1accA1 PHE 132 HB2 -0.10 0.07 -0.49 -0.04 3.15 2.59 1accA1 PHE 132 HB3 -0.08 0.07 -0.22 -0.04 3.06 2.78 1accA1 PHE 132 HD2 -0.45 -0.00 -0.26 -0.04 7.28 6.53 1accA1 PHE 132 HE2 -0.30 0.04 -0.21 -0.04 7.38 6.87 1accA1 PHE 132 HZ -0.03 0.02 -0.20 -0.04 7.32 7.07 1accA1 LYS 133 H -0.30 0.09 0.16 -0.55 8.42 7.82 1accA1 LYS 133 HA -0.22 0.28 1.13 -0.75 4.32 4.75 1accA1 LYS 133 HB2 -0.23 -0.02 -0.04 -0.04 1.87 1.54 1accA1 LYS 133 HB3 -0.53 0.04 -0.08 -0.04 1.79 1.18 1accA1 LYS 133 HG2 -0.10 -0.01 -0.12 -0.04 1.46 1.19 1accA1 LYS 133 HG3 -0.05 -0.05 -0.20 -0.04 1.46 1.13 1accA1 LYS 133 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 1accA1 LYS 133 HD3 -0.17 0.00 -0.07 -0.04 1.68 1.40 1accA1 LYS 133 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1accA1 LYS 133 HE3 0.01 0.00 -0.07 -0.04 2.99 2.90 1accA1 LEU 134 H -0.36 0.49 0.23 -0.55 8.37 8.19 1accA1 LEU 134 HA -0.18 0.20 1.03 -0.75 4.35 4.64 1accA1 LEU 134 HB2 -0.23 0.02 0.01 -0.04 1.64 1.39 1accA1 LEU 134 HB3 -0.25 -0.02 0.27 -0.04 1.64 1.60 1accA1 LEU 134 HG -0.15 -0.05 -0.22 -0.04 1.64 1.19 1accA1 LEU 134 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.87 1accA1 LEU 134 HD23 -0.21 0.00 -0.10 -0.04 0.89 0.54 1accA1 TYR 135 H 0.19 0.89 0.35 -0.55 8.29 9.16 1accA1 TYR 135 HA 0.08 0.20 0.99 -0.75 4.56 5.08 1accA1 TYR 135 HB2 0.05 -0.02 -0.18 -0.04 3.06 2.87 1accA1 TYR 135 HB3 0.10 -0.02 -0.15 -0.04 2.98 2.87 1accA1 TYR 135 HD2 -0.01 0.02 -0.42 -0.04 7.15 6.70 1accA1 TYR 135 HE2 -0.05 -0.02 -0.20 -0.04 6.85 6.54 1accA1 TRP 136 H 0.57 0.39 0.26 -0.55 7.97 8.64 1accA1 TRP 136 HA -0.05 0.41 0.80 -0.75 4.62 5.02 1accA1 TRP 136 HB2 -0.39 -0.00 -0.01 -0.04 3.23 2.78 1accA1 TRP 136 HB3 -0.03 0.05 -0.13 -0.04 3.23 3.09 1accA1 TRP 136 HD1 0.05 0.17 0.18 -0.04 7.22 7.58 1accA1 TRP 136 HE1 0.02 -0.05 -0.07 -0.04 10.20 10.05 1accA1 TRP 136 HE3 -0.62 0.02 -0.15 -0.04 7.59 6.81 1accA1 TRP 136 HZ2 -0.04 -0.06 -0.02 -0.04 7.44 7.28 1accA1 TRP 136 HZ3 -0.58 0.02 -0.15 -0.04 7.13 6.38 1accA1 TRP 136 HH2 -0.19 0.03 -0.08 -0.04 7.19 6.91 1accA1 THR 137 H 0.01 0.43 0.34 -0.55 8.28 8.52 1accA1 THR 137 HA -0.08 0.47 1.15 -0.75 4.39 5.17 1accA1 THR 137 HB -0.06 -0.03 0.07 -0.04 4.32 4.25 1accA1 THR 137 HG23 -0.07 0.07 -0.41 -0.04 1.22 0.76 1accA1 ASP 138 H -0.23 0.28 0.21 -0.55 8.40 8.11 1accA1 ASP 138 HA -0.78 0.23 0.81 -0.75 4.63 4.14 1accA1 ASP 138 HB2 -0.54 -0.18 0.25 -0.04 2.71 2.20 1accA1 ASP 138 HB3 -0.52 0.01 0.08 -0.04 2.70 2.23 1accA1 SER 139 H -0.39 -0.01 0.24 -0.55 8.46 7.76 1accA1 SER 139 HA -0.18 0.09 0.47 -0.75 4.49 4.12 1accA1 SER 139 HB2 -0.13 0.01 0.02 -0.04 3.95 3.81 1accA1 SER 139 HB3 -0.19 -0.04 0.19 -0.04 3.93 3.85 1accA1 GLN 140 H -0.16 -0.03 -0.00 -0.55 8.47 7.73 1accA1 GLN 140 HA -0.08 0.11 0.55 -0.75 4.36 4.18 1accA1 GLN 140 HB2 -0.10 -0.06 0.03 -0.04 2.15 1.98 1accA1 GLN 140 HB3 -0.07 0.01 0.06 -0.04 2.02 1.98 1accA1 GLN 140 HG2 -0.07 0.04 0.04 -0.04 2.40 2.37 1accA1 GLN 140 HG3 -0.09 -0.02 0.07 -0.04 2.39 2.30 1accA1 GLN 140 HE21 -0.04 0.02 0.00 -0.04 6.97 6.91 1accA1 GLN 140 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.59 1accA1 ASN 141 H -0.06 0.09 0.05 -0.55 8.53 8.07 1accA1 ASN 141 HA -0.08 0.43 0.71 -0.75 4.76 5.07 1accA1 ASN 141 HB2 -0.05 -0.05 0.13 -0.04 2.88 2.88 1accA1 ASN 141 HB3 -0.04 -0.03 0.20 -0.04 2.79 2.88 1accA1 ASN 141 HD21 -0.06 0.01 -0.10 -0.04 7.03 6.84 1accA1 ASN 141 HD22 -0.07 -0.03 -0.32 -0.04 7.74 7.28 1accA1 LYS 142 H -0.09 0.29 -0.60 -0.55 8.42 7.46 1accA1 LYS 142 HA -0.03 0.09 0.50 -0.75 4.32 4.12 1accA1 LYS 142 HB2 -0.06 -0.04 -0.02 -0.04 1.87 1.72 1accA1 LYS 142 HB3 -0.10 -0.06 0.13 -0.04 1.79 1.72 1accA1 LYS 142 HG2 -0.02 0.02 -0.24 -0.04 1.46 1.18 1accA1 LYS 142 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1accA1 LYS 142 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 1accA1 LYS 142 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1accA1 LYS 142 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1accA1 LYS 142 HE3 -0.10 -0.05 0.00 -0.04 2.99 2.80 1accA1 LYS 143 H 0.00 0.23 0.24 -0.55 8.42 8.34 1accA1 LYS 143 HA 0.05 0.37 1.03 -0.75 4.32 5.01 1accA1 LYS 143 HB2 -0.00 0.03 -0.09 -0.04 1.87 1.77 1accA1 LYS 143 HB3 0.01 -0.02 0.08 -0.04 1.79 1.81 1accA1 LYS 143 HG2 0.18 -0.00 -0.32 -0.04 1.46 1.27 1accA1 LYS 143 HG3 0.04 -0.00 -0.23 -0.04 1.46 1.23 1accA1 LYS 143 HD2 -0.08 -0.01 -0.15 -0.04 1.69 1.42 1accA1 LYS 143 HD3 -0.34 -0.06 -0.23 -0.04 1.68 1.01 1accA1 LYS 143 HE2 -0.13 0.00 -0.17 -0.04 2.99 2.65 1accA1 LYS 143 HE3 -0.09 0.03 -0.10 -0.04 2.99 2.79 1accA1 GLU 144 H 0.29 0.52 0.26 -0.55 8.60 9.12 1accA1 GLU 144 HA 0.25 0.07 0.65 -0.75 4.29 4.51 1accA1 GLU 144 HB2 0.15 0.02 0.07 -0.04 2.09 2.28 1accA1 GLU 144 HB3 0.12 0.07 -0.24 -0.04 1.99 1.90 1accA1 GLU 144 HG2 0.15 0.00 -0.17 -0.04 2.34 2.28 1accA1 GLU 144 HG3 0.36 0.03 -0.22 -0.04 2.34 2.47 1accA1 VAL 145 H 0.10 0.11 0.11 -0.55 8.24 8.01 1accA1 VAL 145 HA -0.36 0.24 0.58 -0.75 4.13 3.83 1accA1 VAL 145 HB -0.08 -0.02 0.11 -0.04 2.12 2.09 1accA1 VAL 145 HG13 -0.20 0.03 -0.11 -0.04 0.97 0.66 1accA1 VAL 145 HG23 -0.48 -0.01 -0.05 -0.04 0.95 0.37 1accA1 ILE 146 H -0.21 0.48 0.34 -0.55 8.25 8.31 1accA1 ILE 146 HA -0.10 0.01 0.38 -0.75 4.18 3.73 1accA1 ILE 146 HB -0.35 -0.04 0.04 -0.04 1.89 1.50 1accA1 ILE 146 HG12 -1.26 0.00 -0.06 -0.04 1.49 0.13 1accA1 ILE 146 HG13 -0.35 0.10 -0.12 -0.04 1.21 0.80 1accA1 ILE 146 HG23 -0.76 0.05 -0.10 -0.04 0.93 0.08 1accA1 ILE 146 HD13 -0.60 0.01 -0.15 -0.04 0.88 0.10 1accA1 SER 147 H 0.08 0.08 0.18 -0.55 8.46 8.26 1accA1 SER 147 HA 0.00 0.12 0.58 -0.75 4.49 4.45 1accA1 SER 147 HB2 0.05 0.01 0.20 -0.04 3.95 4.17 1accA1 SER 147 HB3 0.11 0.08 0.16 -0.04 3.93 4.24 1accA1 SER 148 H 0.01 0.13 0.18 -0.55 8.46 8.23 1accA1 SER 148 HA 0.00 0.44 0.55 -0.75 4.49 4.73 1accA1 SER 148 HB2 0.03 0.02 -0.04 -0.04 3.95 3.92 1accA1 SER 148 HB3 0.02 0.22 0.07 -0.04 3.93 4.20 1accA1 ASP 149 H 0.04 -0.09 -0.20 -0.55 8.40 7.60 1accA1 ASP 149 HA 0.04 0.17 0.37 -0.75 4.63 4.46 1accA1 ASP 149 HB2 0.08 -0.09 0.02 -0.04 2.71 2.68 1accA1 ASP 149 HB3 0.07 0.03 0.04 -0.04 2.70 2.80 1accA1 ASN 150 H 0.01 0.21 -0.45 -0.55 8.53 7.75 1accA1 ASN 150 HA 0.06 0.30 0.95 -0.75 4.76 5.32 1accA1 ASN 150 HB2 -0.20 -0.00 0.00 -0.04 2.88 2.64 1accA1 ASN 150 HB3 -0.07 -0.05 0.13 -0.04 2.79 2.76 1accA1 ASN 150 HD21 0.27 -0.15 -0.01 -0.04 7.03 7.10 1accA1 ASN 150 HD22 0.21 0.52 0.15 -0.04 7.74 8.58 1accA1 LEU 151 H -0.02 0.25 -0.12 -0.55 8.37 7.93 1accA1 LEU 151 HA -0.01 0.33 1.04 -0.75 4.35 4.95 1accA1 LEU 151 HB2 -0.02 0.13 0.01 -0.04 1.64 1.71 1accA1 LEU 151 HB3 -0.02 -0.07 -0.10 -0.04 1.64 1.41 1accA1 LEU 151 HG -0.16 -0.06 -0.23 -0.04 1.64 1.15 1accA1 LEU 151 HD13 -0.14 -0.03 -0.34 -0.04 0.93 0.39 1accA1 LEU 151 HD23 -0.18 0.02 -0.16 -0.04 0.89 0.52 1accA1 GLN 152 H 0.08 0.35 0.26 -0.55 8.47 8.61 1accA1 GLN 152 HA 0.11 -0.02 0.63 -0.75 4.36 4.33 1accA1 GLN 152 HB2 0.13 0.19 0.21 -0.04 2.15 2.64 1accA1 GLN 152 HB3 0.10 0.03 -0.31 -0.04 2.02 1.79 1accA1 GLN 152 HG2 0.28 -0.17 -0.13 -0.04 2.40 2.34 1accA1 GLN 152 HG3 0.30 0.27 -0.32 -0.04 2.39 2.60 1accA1 GLN 152 HE21 -0.07 -0.11 -0.11 -0.04 6.97 6.65 1accA1 GLN 152 HE22 0.09 0.04 -0.17 -0.04 7.69 7.61 1accA1 LEU 153 H 0.19 0.18 0.18 -0.55 8.37 8.38 1accA1 LEU 153 HA 0.09 0.10 0.60 -0.75 4.35 4.38 1accA1 LEU 153 HB2 0.38 0.05 0.15 -0.04 1.64 2.18 1accA1 LEU 153 HB3 0.21 0.08 0.05 -0.04 1.64 1.94 1accA1 LEU 153 HG 0.16 -0.06 -0.03 -0.04 1.64 1.66 1accA1 LEU 153 HD13 0.16 0.11 -0.34 -0.04 0.93 0.82 1accA1 LEU 153 HD23 0.48 0.00 -0.04 -0.04 0.89 1.30 1accA1 PRO 154 HA -0.07 0.05 0.46 -0.51 4.44 4.36 1accA1 PRO 154 HB2 -0.15 0.04 -0.13 -0.04 2.28 2.00 1accA1 PRO 154 HB3 -0.23 0.00 0.03 -0.04 2.02 1.78 1accA1 PRO 154 HG2 -0.18 0.01 -0.02 -0.04 2.03 1.80 1accA1 PRO 154 HG3 -0.11 0.05 -0.04 -0.04 2.03 1.90 1accA1 PRO 154 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 1accA1 PRO 154 HD3 -0.07 0.24 -0.09 -0.04 3.65 3.68 1accA1 GLU 155 H 0.16 0.13 0.04 -0.55 8.60 8.38 1accA1 GLU 155 HA -0.04 0.07 0.50 -0.75 4.29 4.07 1accA1 GLU 155 HB2 0.15 0.01 0.09 -0.04 2.09 2.30 1accA1 GLU 155 HB3 0.07 0.02 0.23 -0.04 1.99 2.27 1accA1 GLU 155 HG2 0.04 0.00 0.02 -0.04 2.34 2.37 1accA1 GLU 155 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.31 1accA1 LEU 156 H -0.97 0.39 -0.02 -0.55 8.37 7.23 1accA1 LEU 156 HA -0.09 0.18 0.49 -0.75 4.35 4.18 1accA1 LEU 156 HB2 -0.68 -0.06 0.10 -0.04 1.64 0.95 1accA1 LEU 156 HB3 -0.10 0.06 -0.02 -0.04 1.64 1.54 1accA1 LEU 156 HG -0.44 0.04 -0.24 -0.04 1.64 0.96 1accA1 LEU 156 HD13 -0.43 0.01 -0.09 -0.04 0.93 0.39 1accA1 LEU 156 HD23 -0.17 -0.03 -0.32 -0.04 0.89 0.32 1accA1 LYS 157 H 0.03 0.48 -0.35 -0.55 8.42 8.03 1accA1 LYS 157 HA 0.35 0.10 0.82 -0.75 4.32 4.84 1accA1 LYS 157 HB2 -0.02 0.04 -0.02 -0.04 1.87 1.82 1accA1 LYS 157 HB3 -0.18 -0.03 0.08 -0.04 1.79 1.61 1accA1 LYS 157 HG2 0.36 -0.10 -0.26 -0.04 1.46 1.42 1accA1 LYS 157 HG3 0.16 -0.05 -0.02 -0.04 1.46 1.51 1accA1 LYS 157 HD2 0.22 -0.03 0.06 -0.04 1.69 1.89 1accA1 LYS 157 HD3 0.77 0.13 -0.01 -0.04 1.68 2.54 1accA1 LYS 157 HE2 0.68 -0.07 -0.01 -0.04 2.99 3.55 1accA1 LYS 157 HE3 0.28 -0.09 0.08 -0.04 2.99 3.22 1accA1 GLN 158 H -1.38 0.03 0.08 -0.55 8.47 6.66 1accA1 GLN 158 HA -0.54 0.12 0.35 -0.75 4.36 3.53 1accA1 GLN 158 HB2 -1.36 -0.05 0.09 -0.04 2.15 0.79 1accA1 GLN 158 HB3 -0.59 -0.03 0.02 -0.04 2.02 1.38 1accA1 GLN 158 HG2 -0.21 0.25 -0.00 -0.04 2.40 2.40 1accA1 GLN 158 HG3 -0.17 -0.03 0.11 -0.04 2.39 2.26 1accA1 GLN 158 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.80 1accA1 GLN 158 HE22 -0.21 0.01 -0.06 -0.04 7.69 7.39 1accA1 LYS 159 H -0.14 0.11 0.17 -0.55 8.42 8.00 1accA1 LYS 159 HA -0.11 0.11 0.79 -0.75 4.32 4.36 1accA1 LYS 159 HB2 -0.05 -0.00 0.12 -0.04 1.87 1.90 1accA1 LYS 159 HB3 -0.05 0.04 0.10 -0.04 1.79 1.83 1accA1 LYS 159 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.34 1accA1 LYS 159 HG3 -0.06 0.12 -0.09 -0.04 1.46 1.38 1accA1 LYS 159 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 1accA1 LYS 159 HD3 -0.01 0.01 -0.17 -0.04 1.68 1.47 1accA1 LYS 159 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.89 1accA1 LYS 159 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 1accA1 SER 160 H -0.07 0.06 0.14 -0.55 8.46 8.05 1accA1 SER 160 HA -0.07 0.05 0.42 -0.75 4.49 4.13 1accA1 SER 160 HB2 -0.04 0.07 -0.04 -0.04 3.95 3.90 1accA1 SER 160 HB3 -0.05 -0.04 0.13 -0.04 3.93 3.93 1accA1 SER 161 H -0.04 0.08 0.06 -0.55 8.46 8.00 1accA1 SER 161 HA -0.03 0.25 0.46 -0.75 4.49 4.41 1accA1 SER 161 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 1accA1 SER 161 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1accA1 VAL 175 HA -0.38 -0.01 0.09 -0.75 4.13 3.07 1accA1 VAL 175 HB -0.41 -0.00 -0.00 -0.04 2.12 1.66 1accA1 VAL 175 HG13 -0.24 -0.01 0.02 -0.04 0.97 0.70 1accA1 VAL 175 HG23 -0.51 -0.01 -0.10 -0.04 0.95 0.29 1accA1 PRO 176 HA -0.09 0.04 0.47 -0.51 4.44 4.35 1accA1 PRO 176 HB2 -0.04 -0.20 0.24 -0.04 2.28 2.23 1accA1 PRO 176 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1accA1 PRO 176 HG2 -0.03 0.02 0.14 -0.04 2.03 2.11 1accA1 PRO 176 HG3 -0.08 0.10 0.09 -0.04 2.03 2.11 1accA1 PRO 176 HD2 -0.10 -0.03 0.15 -0.04 3.68 3.66 1accA1 PRO 176 HD3 -0.14 0.35 0.18 -0.04 3.65 4.01 1accA1 ASP 177 H -0.08 0.30 0.04 -0.55 8.40 8.11 1accA1 ASP 177 HA -0.05 0.11 0.66 -0.75 4.63 4.60 1accA1 ASP 177 HB2 -0.12 0.13 -0.53 -0.04 2.71 2.15 1accA1 ASP 177 HB3 -0.10 0.13 -0.01 -0.04 2.70 2.68 1accA1 ARG 178 H -0.02 0.16 0.06 -0.55 8.46 8.11 1accA1 ARG 178 HA -0.02 0.06 0.49 -0.75 4.34 4.12 1accA1 ARG 178 HB2 0.00 0.29 0.19 -0.04 1.90 2.34 1accA1 ARG 178 HB3 0.00 0.02 0.06 -0.04 1.80 1.85 1accA1 ARG 178 HG2 -0.02 0.00 0.08 -0.04 1.67 1.69 1accA1 ARG 178 HG3 -0.02 -0.09 0.08 -0.04 1.67 1.59 1accA1 ARG 178 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1accA1 ARG 178 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1accA1 ASP 179 H 0.02 0.06 -0.32 -0.55 8.40 7.62 1accA1 ASP 179 HA 0.06 0.29 0.82 -0.75 4.63 5.05 1accA1 ASP 179 HB2 0.19 -0.11 -0.24 -0.04 2.71 2.51 1accA1 ASP 179 HB3 0.08 0.05 -0.61 -0.04 2.70 2.18 1accA1 ASN 180 H 0.02 0.36 -0.34 -0.55 8.53 8.02 1accA1 ASN 180 HA -0.00 0.03 0.19 -0.75 4.76 4.23 1accA1 ASN 180 HB2 0.01 0.00 -0.28 -0.04 2.88 2.57 1accA1 ASN 180 HB3 0.08 0.20 -0.17 -0.04 2.79 2.86 1accA1 ASN 180 HD21 -0.03 0.11 0.13 -0.04 7.03 7.20 1accA1 ASN 180 HD22 -0.00 0.53 0.11 -0.04 7.74 8.34 1accA1 ASP 181 H 0.06 -0.01 -0.38 -0.55 8.40 7.53 1accA1 ASP 181 HA 0.12 0.33 0.69 -0.75 4.63 5.02 1accA1 ASP 181 HB2 -0.22 -0.22 0.17 -0.04 2.71 2.39 1accA1 ASP 181 HB3 -0.21 0.10 0.09 -0.04 2.70 2.64 1accA1 GLY 182 H -0.09 0.00 -0.24 -0.55 8.43 7.56 1accA1 GLY 182 HA2 -0.22 0.04 0.14 -0.51 4.01 3.46 1accA1 GLY 182 HA3 -0.69 0.25 0.74 -0.51 4.01 3.80 1accA1 ILE 183 H -0.13 -0.00 -0.27 -0.55 8.25 7.31 1accA1 ILE 183 HA -0.08 0.24 0.63 -0.75 4.18 4.22 1accA1 ILE 183 HB -0.16 -0.07 -0.08 -0.04 1.89 1.54 1accA1 ILE 183 HG12 0.02 0.12 -0.20 -0.04 1.49 1.39 1accA1 ILE 183 HG13 -0.00 -0.12 -0.21 -0.04 1.21 0.83 1accA1 ILE 183 HG23 -0.47 0.04 -0.18 -0.04 0.93 0.27 1accA1 ILE 183 HD13 -0.29 0.01 -0.29 -0.04 0.88 0.27 1accA1 PRO 184 HA -0.05 0.37 0.48 -0.51 4.44 4.73 1accA1 PRO 184 HB2 0.02 -0.19 0.05 -0.04 2.28 2.12 1accA1 PRO 184 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1accA1 PRO 184 HG2 0.08 0.04 0.02 -0.04 2.03 2.13 1accA1 PRO 184 HG3 0.05 0.11 0.01 -0.04 2.03 2.15 1accA1 PRO 184 HD2 -0.02 0.06 0.12 -0.04 3.68 3.81 1accA1 PRO 184 HD3 0.12 0.34 0.22 -0.04 3.65 4.29 1accA1 ASP 185 H -0.02 0.53 0.27 -0.55 8.40 8.63 1accA1 ASP 185 HA 0.00 0.05 0.40 -0.75 4.63 4.33 1accA1 ASP 185 HB2 0.00 -0.00 0.07 -0.04 2.71 2.74 1accA1 ASP 185 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 1accA1 SER 186 H 0.02 0.12 -0.12 -0.55 8.46 7.94 1accA1 SER 186 HA 0.05 0.09 0.48 -0.75 4.49 4.35 1accA1 SER 186 HB2 0.07 0.06 0.02 -0.04 3.95 4.06 1accA1 SER 186 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 1accA1 LEU 187 H 0.05 0.12 -0.30 -0.55 8.37 7.69 1accA1 LEU 187 HA 0.15 0.12 0.39 -0.75 4.35 4.26 1accA1 LEU 187 HB2 -0.04 0.06 -0.05 -0.04 1.64 1.58 1accA1 LEU 187 HB3 0.09 0.03 -0.19 -0.04 1.64 1.52 1accA1 LEU 187 HG 0.06 -0.10 -0.02 -0.04 1.64 1.54 1accA1 LEU 187 HD13 0.04 0.01 -0.19 -0.04 0.93 0.74 1accA1 LEU 187 HD23 0.13 0.03 -0.03 -0.04 0.89 0.98 1accA1 GLU 188 H 0.03 0.39 -0.26 -0.55 8.60 8.21 1accA1 GLU 188 HA 0.36 -0.04 0.33 -0.75 4.29 4.19 1accA1 GLU 188 HB2 0.05 0.07 0.00 -0.04 2.09 2.17 1accA1 GLU 188 HB3 0.10 0.10 -0.32 -0.04 1.99 1.83 1accA1 GLU 188 HG2 -0.12 -0.06 -0.18 -0.04 2.34 1.94 1accA1 GLU 188 HG3 -0.08 0.17 -0.24 -0.04 2.34 2.15 1accA1 VAL 189 H 0.09 0.39 -0.17 -0.55 8.24 7.99 1accA1 VAL 189 HA 0.08 0.12 0.45 -0.75 4.13 4.02 1accA1 VAL 189 HB 0.06 0.03 0.18 -0.04 2.12 2.35 1accA1 VAL 189 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 1accA1 VAL 189 HG23 0.04 0.00 0.08 -0.04 0.95 1.03 1accA1 GLU 190 H 0.12 0.47 -0.04 -0.55 8.60 8.60 1accA1 GLU 190 HA 0.09 0.05 0.73 -0.75 4.29 4.41 1accA1 GLU 190 HB2 0.13 0.08 0.17 -0.04 2.09 2.43 1accA1 GLU 190 HB3 0.13 -0.06 0.06 -0.04 1.99 2.07 1accA1 GLU 190 HG2 0.08 -0.08 0.05 -0.04 2.34 2.35 1accA1 GLU 190 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.31 1accA1 GLY 191 H 0.22 0.59 0.01 -0.55 8.43 8.70 1accA1 GLY 191 HA2 0.04 0.36 0.56 -0.51 4.01 4.47 1accA1 GLY 191 HA3 0.11 0.05 0.94 -0.51 4.01 4.60 1accA1 TYR 192 H -0.16 0.59 0.41 -0.55 8.29 8.57 1accA1 TYR 192 HA 0.25 0.08 0.83 -0.75 4.56 4.97 1accA1 TYR 192 HB2 0.14 0.08 0.03 -0.04 3.06 3.26 1accA1 TYR 192 HB3 0.13 -0.03 -0.24 -0.04 2.98 2.79 1accA1 TYR 192 HD2 0.11 0.20 -0.35 -0.04 7.15 7.07 1accA1 TYR 192 HE2 -0.06 -0.03 -0.20 -0.04 6.85 6.52 1accA1 THR 193 H 0.35 0.66 0.35 -0.55 8.28 9.08 1accA1 THR 193 HA 0.24 0.16 0.69 -0.75 4.39 4.73 1accA1 THR 193 HB 0.52 -0.02 -0.24 -0.04 4.32 4.53 1accA1 THR 193 HG23 -0.19 0.01 -0.25 -0.04 1.22 0.74 1accA1 VAL 194 H 0.18 0.24 0.24 -0.55 8.24 8.35 1accA1 VAL 194 HA 0.11 0.42 1.05 -0.75 4.13 4.96 1accA1 VAL 194 HB 0.03 -0.01 -0.02 -0.04 2.12 2.09 1accA1 VAL 194 HG13 0.10 -0.03 -0.25 -0.04 0.97 0.75 1accA1 VAL 194 HG23 0.08 0.09 0.05 -0.04 0.95 1.13 1accA1 ASP 195 H 0.06 0.66 0.29 -0.55 8.40 8.86 1accA1 ASP 195 HA -0.02 0.17 0.87 -0.75 4.63 4.89 1accA1 ASP 195 HB2 -0.04 0.02 -0.08 -0.04 2.71 2.56 1accA1 ASP 195 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.68 1accA1 VAL 196 H -0.04 0.20 0.11 -0.55 8.24 7.96 1accA1 VAL 196 HA -0.09 0.06 0.86 -0.75 4.13 4.21 1accA1 VAL 196 HB -0.05 -0.05 0.21 -0.04 2.12 2.20 1accA1 VAL 196 HG13 -0.05 0.06 -0.08 -0.04 0.97 0.85 1accA1 VAL 196 HG23 -0.04 0.00 0.00 -0.04 0.95 0.88 1accA1 LYS 197 H -0.26 0.50 0.37 -0.55 8.42 8.47 1accA1 LYS 197 HA -0.20 0.11 0.64 -0.75 4.32 4.12 1accA1 LYS 197 HB2 -0.38 -0.18 0.14 -0.04 1.87 1.41 1accA1 LYS 197 HB3 -0.32 -0.11 0.21 -0.04 1.79 1.53 1accA1 LYS 197 HG2 -1.05 0.09 0.00 -0.04 1.46 0.46 1accA1 LYS 197 HG3 -1.78 0.01 0.02 -0.04 1.46 -0.33 1accA1 LYS 197 HD2 -0.31 0.02 -0.30 -0.04 1.69 1.05 1accA1 LYS 197 HD3 -0.52 0.03 -0.07 -0.04 1.68 1.09 1accA1 LYS 197 HE2 -0.30 0.29 0.12 -0.04 2.99 3.06 1accA1 LYS 197 HE3 -0.24 -0.09 0.07 -0.04 2.99 2.69 1accA1 ASN 198 H -0.12 0.07 0.15 -0.55 8.53 8.09 1accA1 ASN 198 HA -0.06 0.21 0.48 -0.75 4.76 4.64 1accA1 ASN 198 HB2 -0.03 0.02 0.10 -0.04 2.88 2.93 1accA1 ASN 198 HB3 -0.05 0.01 0.11 -0.04 2.79 2.83 1accA1 ASN 198 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.95 1accA1 ASN 198 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1accA1 LYS 199 H -0.07 -0.17 -0.09 -0.55 8.42 7.54 1accA1 LYS 199 HA -0.02 0.25 0.87 -0.75 4.32 4.67 1accA1 LYS 199 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1accA1 LYS 199 HB3 -0.01 -0.08 -0.17 -0.04 1.79 1.50 1accA1 LYS 199 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.30 1accA1 LYS 199 HG3 0.03 0.11 -0.47 -0.04 1.46 1.10 1accA1 LYS 199 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1accA1 LYS 199 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 1accA1 LYS 199 HE2 0.04 -0.10 0.06 -0.04 2.99 2.95 1accA1 LYS 199 HE3 0.06 0.04 0.00 -0.04 2.99 3.06 1accA1 ARG 200 H -0.08 -0.17 0.04 -0.55 8.46 7.70 1accA1 ARG 200 HA 0.03 0.29 0.90 -0.75 4.34 4.81 1accA1 ARG 200 HB2 0.10 -0.09 -0.07 -0.04 1.90 1.81 1accA1 ARG 200 HB3 0.21 0.07 0.14 -0.04 1.80 2.17 1accA1 ARG 200 HG2 0.12 0.24 0.03 -0.04 1.67 2.02 1accA1 ARG 200 HG3 0.06 -0.17 -0.44 -0.04 1.67 1.08 1accA1 ARG 200 HD2 0.12 -0.09 -0.02 -0.04 3.22 3.18 1accA1 ARG 200 HD3 0.33 -0.05 -0.03 -0.04 3.22 3.42 1accA1 THR 201 H 0.09 0.27 0.22 -0.55 8.28 8.31 1accA1 THR 201 HA -0.04 0.11 0.91 -0.75 4.39 4.63 1accA1 THR 201 HB -0.02 -0.01 0.16 -0.04 4.32 4.40 1accA1 THR 201 HG23 -0.03 0.00 -0.15 -0.04 1.22 0.99 1accA1 PHE 202 H 0.08 0.81 0.34 -0.55 8.34 9.01 1accA1 PHE 202 HA -0.03 0.25 1.09 -0.75 4.62 5.17 1accA1 PHE 202 HB2 -0.02 0.01 0.19 -0.04 3.15 3.28 1accA1 PHE 202 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.99 1accA1 PHE 202 HD2 -0.03 0.05 -0.31 -0.04 7.28 6.95 1accA1 PHE 202 HE2 -0.04 0.05 -0.07 -0.04 7.38 7.28 1accA1 PHE 202 HZ -0.06 -0.05 -0.04 -0.04 7.32 7.13 1accA1 LEU 203 H 0.05 0.69 0.38 -0.55 8.37 8.94 1accA1 LEU 203 HA 0.13 0.29 1.02 -0.75 4.35 5.03 1accA1 LEU 203 HB2 0.08 0.01 0.05 -0.04 1.64 1.74 1accA1 LEU 203 HB3 0.04 -0.09 0.18 -0.04 1.64 1.72 1accA1 LEU 203 HG 0.18 0.13 -0.03 -0.04 1.64 1.88 1accA1 LEU 203 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1accA1 LEU 203 HD23 -0.08 -0.01 -0.23 -0.04 0.89 0.52 1accA1 SER 204 H 0.15 0.61 0.30 -0.55 8.46 8.98 1accA1 SER 204 HA 0.08 0.23 0.84 -0.75 4.49 4.88 1accA1 SER 204 HB2 0.08 -0.10 -0.06 -0.04 3.95 3.84 1accA1 SER 204 HB3 0.15 0.09 0.12 -0.04 3.93 4.24 1accA1 PRO 205 HA 0.27 0.16 0.72 -0.51 4.44 5.08 1accA1 PRO 205 HB2 0.16 0.05 0.04 -0.04 2.28 2.48 1accA1 PRO 205 HB3 0.14 -0.02 0.14 -0.04 2.02 2.25 1accA1 PRO 205 HG2 0.13 -0.06 0.06 -0.04 2.03 2.11 1accA1 PRO 205 HG3 0.10 0.09 0.15 -0.04 2.03 2.33 1accA1 PRO 205 HD2 0.11 0.24 0.33 -0.04 3.68 4.32 1accA1 PRO 205 HD3 0.08 0.15 0.08 -0.04 3.65 3.92 1accA1 TRP 206 H 0.41 0.56 0.01 -0.55 7.97 8.40 1accA1 TRP 206 HA 0.31 0.04 0.34 -0.75 4.62 4.56 1accA1 TRP 206 HB2 0.06 0.03 -0.20 -0.04 3.23 3.08 1accA1 TRP 206 HB3 0.07 0.07 -0.02 -0.04 3.23 3.32 1accA1 TRP 206 HD1 0.03 0.02 -0.14 -0.04 7.22 7.09 1accA1 TRP 206 HE1 0.01 -0.06 -0.07 -0.04 10.20 10.05 1accA1 TRP 206 HE3 0.04 0.07 -0.29 -0.04 7.59 7.38 1accA1 TRP 206 HZ2 0.02 -0.05 -0.05 -0.04 7.44 7.32 1accA1 TRP 206 HZ3 -0.07 0.03 -0.54 -0.04 7.13 6.51 1accA1 TRP 206 HH2 0.01 0.26 -0.27 -0.04 7.19 7.15 1accA1 ILE 207 H -0.68 0.21 0.02 -0.55 8.25 7.25 1accA1 ILE 207 HA -0.38 0.15 0.77 -0.75 4.18 3.96 1accA1 ILE 207 HB -1.34 0.03 0.17 -0.04 1.89 0.71 1accA1 ILE 207 HG12 -0.15 0.01 -0.08 -0.04 1.49 1.23 1accA1 ILE 207 HG13 -0.12 0.21 -0.56 -0.04 1.21 0.70 1accA1 ILE 207 HG23 -0.34 -0.08 -0.04 -0.04 0.93 0.43 1accA1 ILE 207 HD13 -0.11 0.02 0.03 -0.04 0.88 0.78 1accA1 SER 208 H -0.37 0.25 -0.01 -0.55 8.46 7.78 1accA1 SER 208 HA -0.30 0.07 0.34 -0.75 4.49 3.85 1accA1 SER 208 HB2 -0.05 -0.06 0.15 -0.04 3.95 3.95 1accA1 SER 208 HB3 0.04 0.05 -0.02 -0.04 3.93 3.96 1accA1 ASN 209 H -0.15 0.10 -0.03 -0.55 8.53 7.90 1accA1 ASN 209 HA -0.07 0.06 0.34 -0.75 4.76 4.34 1accA1 ASN 209 HB2 -0.06 0.04 0.05 -0.04 2.88 2.87 1accA1 ASN 209 HB3 -0.07 -0.02 0.11 -0.04 2.79 2.77 1accA1 ASN 209 HD21 -0.08 0.00 -0.05 -0.04 7.03 6.85 1accA1 ASN 209 HD22 -0.06 0.02 -0.08 -0.04 7.74 7.57 1accA1 ILE 210 H -0.31 0.02 -0.32 -0.55 8.25 7.09 1accA1 ILE 210 HA -0.12 0.09 0.41 -0.75 4.18 3.81 1accA1 ILE 210 HB -0.52 0.02 0.10 -0.04 1.89 1.45 1accA1 ILE 210 HG12 -0.11 0.01 -0.08 -0.04 1.49 1.26 1accA1 ILE 210 HG13 -0.19 -0.17 -0.04 -0.04 1.21 0.77 1accA1 ILE 210 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 1accA1 ILE 210 HD13 -0.13 0.02 -0.18 -0.04 0.88 0.54 1accA1 HIS 211 H -0.69 0.56 0.12 -0.55 8.41 7.85 1accA1 HIS 211 HA -0.19 0.07 0.43 -0.75 4.63 4.18 1accA1 HIS 211 HB2 -1.86 -0.01 -0.03 -0.04 3.26 1.33 1accA1 HIS 211 HB3 -0.59 0.00 -0.12 -0.04 3.20 2.45 1accA1 HIS 211 HD2 -0.15 -0.05 -0.10 -0.04 6.97 6.62 1accA1 HIS 211 HE1 -0.05 0.59 0.02 -0.04 7.75 8.26 1accA1 GLU 212 H -0.20 0.47 0.00 -0.55 8.60 8.33 1accA1 GLU 212 HA 0.38 0.11 0.49 -0.75 4.29 4.52 1accA1 GLU 212 HB2 0.18 0.08 0.17 -0.04 2.09 2.48 1accA1 GLU 212 HB3 0.09 -0.02 0.08 -0.04 1.99 2.09 1accA1 GLU 212 HG2 0.14 -0.01 -0.04 -0.04 2.34 2.39 1accA1 GLU 212 HG3 0.30 0.03 0.07 -0.04 2.34 2.70 1accA1 LYS 213 H 0.01 0.30 -0.15 -0.55 8.42 8.02 1accA1 LYS 213 HA 0.04 0.06 0.41 -0.75 4.32 4.07 1accA1 LYS 213 HB2 -0.00 0.16 0.08 -0.04 1.87 2.06 1accA1 LYS 213 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 1accA1 LYS 213 HG2 0.02 -0.03 0.02 -0.04 1.46 1.44 1accA1 LYS 213 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 1accA1 LYS 213 HD2 -0.01 0.11 0.07 -0.04 1.69 1.81 1accA1 LYS 213 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1accA1 LYS 213 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1accA1 LYS 213 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 1accA1 LYS 214 H 0.04 0.29 -0.86 -0.55 8.42 7.34 1accA1 LYS 214 HA 0.02 0.08 0.73 -0.75 4.32 4.39 1accA1 LYS 214 HB2 0.02 0.18 0.06 -0.04 1.87 2.09 1accA1 LYS 214 HB3 0.04 0.05 0.04 -0.04 1.79 1.88 1accA1 LYS 214 HG2 0.02 -0.02 0.01 -0.04 1.46 1.42 1accA1 LYS 214 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1accA1 LYS 214 HD2 0.04 -0.02 -0.10 -0.04 1.69 1.58 1accA1 LYS 214 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.52 1accA1 LYS 214 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1accA1 LYS 214 HE3 0.00 0.16 -0.06 -0.04 2.99 3.05 1accA1 GLY 215 H 0.07 0.45 -0.08 -0.55 8.43 8.33 1accA1 GLY 215 HA2 0.07 0.02 0.36 -0.51 4.01 3.95 1accA1 GLY 215 HA3 0.04 0.01 0.49 -0.51 4.01 4.03 1accA1 LEU 216 H 0.16 0.36 0.03 -0.55 8.37 8.38 1accA1 LEU 216 HA 0.06 0.17 0.88 -0.75 4.35 4.71 1accA1 LEU 216 HB2 0.25 -0.06 -0.07 -0.04 1.64 1.72 1accA1 LEU 216 HB3 0.14 0.01 -0.01 -0.04 1.64 1.74 1accA1 LEU 216 HG 0.04 0.01 -0.17 -0.04 1.64 1.48 1accA1 LEU 216 HD13 -0.16 -0.04 -0.10 -0.04 0.93 0.59 1accA1 LEU 216 HD23 0.01 0.07 0.01 -0.04 0.89 0.94 1accA1 THR 217 H -0.04 0.17 0.17 -0.55 8.28 8.03 1accA1 THR 217 HA -0.26 0.08 0.58 -0.75 4.39 4.03 1accA1 THR 217 HB -0.48 -0.01 0.11 -0.04 4.32 3.91 1accA1 THR 217 HG23 -0.62 0.01 -0.15 -0.04 1.22 0.42 1accA1 LYS 218 H -0.73 0.11 0.17 -0.55 8.42 7.41 1accA1 LYS 218 HA -0.83 0.22 0.79 -0.75 4.32 3.74 1accA1 LYS 218 HB2 -2.75 -0.05 0.04 -0.04 1.87 -0.93 1accA1 LYS 218 HB3 -0.94 -0.05 0.16 -0.04 1.79 0.92 1accA1 LYS 218 HG2 -0.59 0.10 -0.26 -0.04 1.46 0.66 1accA1 LYS 218 HG3 -1.00 -0.03 0.01 -0.04 1.46 0.41 1accA1 LYS 218 HD2 -1.32 -0.09 -0.02 -0.04 1.69 0.22 1accA1 LYS 218 HD3 -0.53 -0.03 -0.03 -0.04 1.68 1.04 1accA1 LYS 218 HE2 -0.19 0.10 0.01 -0.04 2.99 2.88 1accA1 LYS 218 HE3 -0.14 -0.03 0.05 -0.04 2.99 2.83 1accA1 TYR 219 H -0.50 0.89 0.46 -0.55 8.29 8.59 1accA1 TYR 219 HA -0.43 0.18 1.02 -0.75 4.56 4.57 1accA1 TYR 219 HB2 -1.66 -0.02 -0.05 -0.04 3.06 1.29 1accA1 TYR 219 HB3 -0.74 -0.05 -0.04 -0.04 2.98 2.12 1accA1 TYR 219 HD2 -0.64 -0.03 -0.05 -0.04 7.15 6.39 1accA1 TYR 219 HE2 -0.28 -0.03 -0.00 -0.04 6.85 6.49 1accA1 LYS 220 H -0.06 0.32 0.16 -0.55 8.42 8.29 1accA1 LYS 220 HA 0.08 0.27 0.70 -0.75 4.32 4.62 1accA1 LYS 220 HB2 -0.00 -0.10 0.04 -0.04 1.87 1.77 1accA1 LYS 220 HB3 0.04 0.12 0.07 -0.04 1.79 1.97 1accA1 LYS 220 HG2 0.01 0.11 -0.15 -0.04 1.46 1.39 1accA1 LYS 220 HG3 -0.13 -0.09 -0.73 -0.04 1.46 0.47 1accA1 LYS 220 HD2 -0.09 -0.06 -0.10 -0.04 1.69 1.40 1accA1 LYS 220 HD3 -0.05 -0.08 -0.07 -0.04 1.68 1.43 1accA1 LYS 220 HE2 0.03 0.18 -0.16 -0.04 2.99 2.99 1accA1 LYS 220 HE3 0.00 -0.13 -0.00 -0.04 2.99 2.82 1accA1 SER 221 H 0.23 0.45 0.22 -0.55 8.46 8.81 1accA1 SER 221 HA 0.10 0.16 0.61 -0.75 4.49 4.60 1accA1 SER 221 HB2 0.09 -0.02 0.11 -0.04 3.95 4.09 1accA1 SER 221 HB3 0.14 0.03 -0.01 -0.04 3.93 4.05 1accA1 SER 222 H 0.07 0.11 0.14 -0.55 8.46 8.23 1accA1 SER 222 HA 0.06 0.42 0.75 -0.75 4.49 4.97 1accA1 SER 222 HB2 0.05 0.10 0.03 -0.04 3.95 4.09 1accA1 SER 222 HB3 0.06 -0.00 0.17 -0.04 3.93 4.11 1accA1 PRO 223 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1accA1 PRO 223 HB2 0.02 -0.10 0.10 -0.04 2.28 2.25 1accA1 PRO 223 HB3 0.03 0.13 0.15 -0.04 2.02 2.29 1accA1 PRO 223 HG2 0.03 -0.02 -0.10 -0.04 2.03 1.90 1accA1 PRO 223 HG3 0.03 0.12 0.06 -0.04 2.03 2.20 1accA1 PRO 223 HD2 0.04 0.15 0.18 -0.04 3.68 4.01 1accA1 PRO 223 HD3 0.05 0.37 0.18 -0.04 3.65 4.21 1accA1 GLU 224 H 0.04 0.04 -0.50 -0.55 8.60 7.63 1accA1 GLU 224 HA 0.03 0.18 0.76 -0.75 4.29 4.51 1accA1 GLU 224 HB2 0.04 0.03 -0.14 -0.04 2.09 1.97 1accA1 GLU 224 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1accA1 GLU 224 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 1accA1 GLU 224 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1accA1 LYS 225 H 0.06 0.19 -0.35 -0.55 8.42 7.77 1accA1 LYS 225 HA 0.12 0.21 0.98 -0.75 4.32 4.87 1accA1 LYS 225 HB2 0.07 -0.07 0.01 -0.04 1.87 1.84 1accA1 LYS 225 HB3 0.10 0.20 -0.15 -0.04 1.79 1.91 1accA1 LYS 225 HG2 0.07 0.08 -0.10 -0.04 1.46 1.46 1accA1 LYS 225 HG3 0.05 -0.15 -0.29 -0.04 1.46 1.03 1accA1 LYS 225 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1accA1 LYS 225 HD3 0.06 0.03 0.06 -0.04 1.68 1.78 1accA1 LYS 225 HE2 0.08 0.09 0.05 -0.04 2.99 3.17 1accA1 LYS 225 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.96 1accA1 TRP 226 H 0.30 0.24 0.02 -0.55 7.97 7.98 1accA1 TRP 226 HA 0.02 -0.01 0.31 -0.75 4.62 4.20 1accA1 TRP 226 HB2 0.01 0.17 0.08 -0.04 3.23 3.44 1accA1 TRP 226 HB3 0.02 -0.02 0.07 -0.04 3.23 3.25 1accA1 TRP 226 HD1 0.01 0.20 -0.48 -0.04 7.22 6.90 1accA1 TRP 226 HE1 0.09 0.66 0.03 -0.04 10.20 10.94 1accA1 TRP 226 HE3 0.02 0.03 -0.24 -0.04 7.59 7.36 1accA1 TRP 226 HZ2 0.18 0.08 0.10 -0.04 7.44 7.75 1accA1 TRP 226 HZ3 -0.03 0.09 -0.34 -0.04 7.13 6.81 1accA1 TRP 226 HH2 0.04 0.21 -0.05 -0.04 7.19 7.34 1accA1 SER 227 H 0.30 0.19 -0.29 -0.55 8.46 8.12 1accA1 SER 227 HA -0.12 0.09 0.83 -0.75 4.49 4.54 1accA1 SER 227 HB2 0.13 0.05 -0.23 -0.04 3.95 3.87 1accA1 SER 227 HB3 0.26 -0.04 0.06 -0.04 3.93 4.16 1accA1 THR 228 H 0.01 0.20 0.12 -0.55 8.28 8.07 1accA1 THR 228 HA 0.07 0.06 0.59 -0.75 4.39 4.35 1accA1 THR 228 HB 0.06 0.37 0.23 -0.04 4.32 4.94 1accA1 THR 228 HG23 0.06 0.01 0.05 -0.04 1.22 1.30 1accA1 ALA 229 H 0.07 0.09 -0.21 -0.55 8.40 7.81 1accA1 ALA 229 HA 0.06 0.20 0.56 -0.75 4.34 4.40 1accA1 ALA 229 HB3 0.09 -0.00 -0.23 -0.04 1.41 1.23 1accA1 SER 230 H 0.09 0.31 -0.70 -0.55 8.46 7.61 1accA1 SER 230 HA 0.12 0.05 0.23 -0.75 4.49 4.14 1accA1 SER 230 HB2 0.05 0.17 -0.49 -0.04 3.95 3.64 1accA1 SER 230 HB3 0.06 -0.11 -0.04 -0.04 3.93 3.80 1accA1 ASP 231 H 0.13 -0.07 -0.45 -0.55 8.40 7.46 1accA1 ASP 231 HA 0.15 0.21 0.81 -0.75 4.63 5.05 1accA1 ASP 231 HB2 0.30 0.19 0.21 -0.04 2.71 3.36 1accA1 ASP 231 HB3 0.24 0.02 -0.03 -0.04 2.70 2.89 1accA1 PRO 232 HA 0.08 0.15 0.45 -0.51 4.44 4.61 1accA1 PRO 232 HB2 -0.50 -0.03 0.07 -0.04 2.28 1.78 1accA1 PRO 232 HB3 -0.45 -0.02 0.04 -0.04 2.02 1.55 1accA1 PRO 232 HG2 -1.72 0.07 -0.06 -0.04 2.03 0.27 1accA1 PRO 232 HG3 -1.13 -0.03 0.01 -0.04 2.03 0.84 1accA1 PRO 232 HD2 0.05 0.26 0.22 -0.04 3.68 4.17 1accA1 PRO 232 HD3 -0.12 0.08 0.17 -0.04 3.65 3.74 1accA1 TYR 233 H 0.00 0.16 -0.43 -0.55 8.29 7.47 1accA1 TYR 233 HA 0.03 0.13 0.94 -0.75 4.56 4.90 1accA1 TYR 233 HB2 -0.03 0.07 -0.02 -0.04 3.06 3.04 1accA1 TYR 233 HB3 -0.04 0.03 0.00 -0.04 2.98 2.93 1accA1 TYR 233 HD2 0.10 0.02 -0.02 -0.04 7.15 7.21 1accA1 TYR 233 HE2 0.22 0.11 -0.01 -0.04 6.85 7.12 1accA1 SER 234 H -0.57 0.12 0.12 -0.55 8.46 7.58 1accA1 SER 234 HA -0.98 0.20 0.58 -0.75 4.49 3.54 1accA1 SER 234 HB2 -1.32 0.16 0.25 -0.04 3.95 3.00 1accA1 SER 234 HB3 -2.76 0.05 0.11 -0.04 3.93 1.29 1accA1 ASP 235 H -0.34 0.55 0.37 -0.55 8.40 8.44 1accA1 ASP 235 HA -0.11 0.10 0.39 -0.75 4.63 4.25 1accA1 ASP 235 HB2 -0.08 -0.03 0.10 -0.04 2.71 2.66 1accA1 ASP 235 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1accA1 PHE 236 H -0.05 0.10 -0.14 -0.55 8.34 7.70 1accA1 PHE 236 HA -0.14 0.10 0.40 -0.75 4.62 4.22 1accA1 PHE 236 HB2 -0.13 -0.16 -0.13 -0.04 3.15 2.69 1accA1 PHE 236 HB3 -0.10 0.12 0.07 -0.04 3.06 3.11 1accA1 PHE 236 HD2 -0.01 -0.03 -0.17 -0.04 7.28 7.03 1accA1 PHE 236 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 1accA1 PHE 236 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.13 1accA1 GLU 237 H -0.07 0.02 -0.25 -0.55 8.60 7.75 1accA1 GLU 237 HA -0.28 0.04 0.38 -0.75 4.29 3.67 1accA1 GLU 237 HB2 -0.12 -0.05 0.12 -0.04 2.09 2.00 1accA1 GLU 237 HB3 -0.13 0.22 -0.01 -0.04 1.99 2.03 1accA1 GLU 237 HG2 -0.14 0.06 0.06 -0.04 2.34 2.29 1accA1 GLU 237 HG3 0.24 -0.01 0.07 -0.04 2.34 2.60 1accA1 LYS 238 H -0.17 0.56 -0.32 -0.55 8.42 7.93 1accA1 LYS 238 HA -0.17 0.00 0.26 -0.75 4.32 3.66 1accA1 LYS 238 HB2 -0.15 -0.01 0.06 -0.04 1.87 1.72 1accA1 LYS 238 HB3 -0.15 0.33 -0.11 -0.04 1.79 1.82 1accA1 LYS 238 HG2 -0.09 -0.03 -0.09 -0.04 1.46 1.21 1accA1 LYS 238 HG3 -0.05 -0.03 -0.22 -0.04 1.46 1.12 1accA1 LYS 238 HD2 -0.03 -0.18 -0.26 -0.04 1.69 1.18 1accA1 LYS 238 HD3 -0.02 0.11 -0.54 -0.04 1.68 1.19 1accA1 LYS 238 HE2 0.10 0.09 -0.01 -0.04 2.99 3.13 1accA1 LYS 238 HE3 0.17 -0.10 -0.08 -0.04 2.99 2.93 1accA1 VAL 239 H -0.25 0.42 -0.03 -0.55 8.24 7.84 1accA1 VAL 239 HA -0.26 0.13 0.33 -0.75 4.13 3.59 1accA1 VAL 239 HB -0.26 -0.06 0.01 -0.04 2.12 1.77 1accA1 VAL 239 HG13 -0.72 0.02 0.05 -0.04 0.97 0.27 1accA1 VAL 239 HG23 -0.12 0.04 -0.09 -0.04 0.95 0.74 1accA1 THR 240 H -0.36 0.30 -0.54 -0.55 8.28 7.14 1accA1 THR 240 HA -0.23 0.10 0.68 -0.75 4.39 4.19 1accA1 THR 240 HB -0.91 0.19 0.05 -0.04 4.32 3.60 1accA1 THR 240 HG23 -0.57 -0.04 -0.14 -0.04 1.22 0.43 1accA1 GLY 241 H -0.23 0.41 -0.32 -0.55 8.43 7.75 1accA1 GLY 241 HA2 -0.14 0.07 0.26 -0.51 4.01 3.69 1accA1 GLY 241 HA3 -0.13 0.08 0.52 -0.51 4.01 3.97 1accA1 ARG 242 H -0.34 0.31 -0.16 -0.55 8.46 7.71 1accA1 ARG 242 HA -0.37 0.10 0.54 -0.75 4.34 3.86 1accA1 ARG 242 HB2 -0.63 -0.05 0.15 -0.04 1.90 1.33 1accA1 ARG 242 HB3 -2.09 -0.10 0.06 -0.04 1.80 -0.36 1accA1 ARG 242 HG2 -0.44 0.01 -0.09 -0.04 1.67 1.11 1accA1 ARG 242 HG3 -0.36 0.09 -0.23 -0.04 1.67 1.13 1accA1 ARG 242 HD2 -0.20 0.00 -0.09 -0.04 3.22 2.88 1accA1 ARG 242 HD3 -0.41 -0.06 -0.06 -0.04 3.22 2.65 1accA1 ILE 243 H -0.12 0.58 -0.40 -0.55 8.25 7.76 1accA1 ILE 243 HA -0.02 0.00 0.60 -0.75 4.18 4.01 1accA1 ILE 243 HB -0.17 0.05 -0.59 -0.04 1.89 1.14 1accA1 ILE 243 HG12 -0.38 0.07 -0.06 -0.04 1.49 1.08 1accA1 ILE 243 HG13 -0.34 -0.11 0.03 -0.04 1.21 0.74 1accA1 ILE 243 HG23 -0.15 0.04 -0.30 -0.04 0.93 0.48 1accA1 ILE 243 HD13 -0.52 0.01 -0.14 -0.04 0.88 0.18 1accA1 ASP 244 H -0.05 0.13 0.04 -0.55 8.40 7.98 1accA1 ASP 244 HA 0.05 -0.02 0.34 -0.75 4.63 4.24 1accA1 ASP 244 HB2 0.14 0.16 0.10 -0.04 2.71 3.08 1accA1 ASP 244 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 1accA1 LYS 245 H 0.04 0.09 0.19 -0.55 8.42 8.18 1accA1 LYS 245 HA -0.02 0.20 0.39 -0.75 4.32 4.15 1accA1 LYS 245 HB2 0.01 0.05 0.15 -0.04 1.87 2.05 1accA1 LYS 245 HB3 0.04 -0.10 0.10 -0.04 1.79 1.78 1accA1 LYS 245 HG2 0.01 0.01 -0.12 -0.04 1.46 1.31 1accA1 LYS 245 HG3 0.00 0.06 0.09 -0.04 1.46 1.57 1accA1 LYS 245 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1accA1 LYS 245 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1accA1 LYS 245 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1accA1 LYS 245 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1accA1 ASN 246 H 0.06 -0.10 -0.49 -0.55 8.53 7.45 1accA1 ASN 246 HA 0.00 0.25 0.66 -0.75 4.76 4.92 1accA1 ASN 246 HB2 0.08 -0.07 -0.09 -0.04 2.88 2.77 1accA1 ASN 246 HB3 0.00 -0.01 0.05 -0.04 2.79 2.80 1accA1 ASN 246 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.90 1accA1 ASN 246 HD22 0.01 0.12 -0.08 -0.04 7.74 7.75 1accA1 VAL 247 H -0.04 0.36 -0.33 -0.55 8.24 7.68 1accA1 VAL 247 HA -0.02 0.09 0.66 -0.75 4.13 4.12 1accA1 VAL 247 HB -0.17 0.13 -0.02 -0.04 2.12 2.02 1accA1 VAL 247 HG13 -0.13 0.06 -0.15 -0.04 0.97 0.70 1accA1 VAL 247 HG23 -0.34 -0.08 0.02 -0.04 0.95 0.50 1accA1 SER 248 H -0.04 0.41 0.20 -0.55 8.46 8.49 1accA1 SER 248 HA -0.03 0.13 0.31 -0.75 4.49 4.14 1accA1 SER 248 HB2 -0.05 -0.10 0.11 -0.04 3.95 3.87 1accA1 SER 248 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 1accA1 PRO 249 HA -0.02 0.12 0.38 -0.51 4.44 4.41 1accA1 PRO 249 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1accA1 PRO 249 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1accA1 PRO 249 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1accA1 PRO 249 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1accA1 PRO 249 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1accA1 PRO 249 HD3 -0.02 0.21 0.14 -0.04 3.65 3.94 1accA1 GLU 250 H -0.01 0.11 -0.17 -0.55 8.60 7.98 1accA1 GLU 250 HA 0.03 0.07 0.37 -0.75 4.29 4.00 1accA1 GLU 250 HB2 -0.05 0.30 0.18 -0.04 2.09 2.48 1accA1 GLU 250 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 1accA1 GLU 250 HG2 -0.05 -0.02 -0.17 -0.04 2.34 2.06 1accA1 GLU 250 HG3 -0.13 0.13 0.02 -0.04 2.34 2.32 1accA1 ALA 251 H -0.02 0.23 -0.42 -0.55 8.40 7.65 1accA1 ALA 251 HA 0.03 0.14 0.58 -0.75 4.34 4.34 1accA1 ALA 251 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 1accA1 ARG 252 H 0.01 0.47 -0.53 -0.55 8.46 7.85 1accA1 ARG 252 HA -0.07 0.02 0.52 -0.75 4.34 4.06 1accA1 ARG 252 HB2 -0.02 0.22 0.08 -0.04 1.90 2.14 1accA1 ARG 252 HB3 -0.08 -0.02 0.02 -0.04 1.80 1.68 1accA1 ARG 252 HG2 -0.11 -0.05 -0.07 -0.04 1.67 1.40 1accA1 ARG 252 HG3 -0.08 -0.01 -0.27 -0.04 1.67 1.27 1accA1 ARG 252 HD2 -0.03 0.01 0.01 -0.04 3.22 3.16 1accA1 ARG 252 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1accA1 HIS 253 H 0.11 0.30 -0.42 -0.55 8.41 7.86 1accA1 HIS 253 HA -0.01 0.12 0.55 -0.75 4.63 4.54 1accA1 HIS 253 HB2 0.07 0.08 0.10 -0.04 3.26 3.47 1accA1 HIS 253 HB3 0.02 0.07 0.19 -0.04 3.20 3.44 1accA1 HIS 253 HD2 0.06 0.03 0.02 -0.04 6.97 7.04 1accA1 HIS 253 HE1 0.03 0.05 0.05 -0.04 7.75 7.84 1accA1 PRO 254 HA 0.03 0.10 0.38 -0.51 4.44 4.44 1accA1 PRO 254 HB2 0.05 -0.05 0.06 -0.04 2.28 2.30 1accA1 PRO 254 HB3 -0.04 -0.03 0.15 -0.04 2.02 2.05 1accA1 PRO 254 HG2 -0.05 0.09 0.03 -0.04 2.03 2.06 1accA1 PRO 254 HG3 -0.14 0.02 -0.01 -0.04 2.03 1.86 1accA1 PRO 254 HD2 -0.65 0.10 0.24 -0.04 3.68 3.33 1accA1 PRO 254 HD3 -0.41 0.24 0.17 -0.04 3.65 3.60 1accA1 LEU 255 H 0.67 0.10 -0.47 -0.55 8.37 8.13 1accA1 LEU 255 HA 0.09 0.15 0.93 -0.75 4.35 4.77 1accA1 LEU 255 HB2 -0.05 0.01 0.01 -0.04 1.64 1.57 1accA1 LEU 255 HB3 0.02 0.04 0.15 -0.04 1.64 1.81 1accA1 LEU 255 HG 0.26 -0.03 -0.05 -0.04 1.64 1.78 1accA1 LEU 255 HD13 0.10 0.02 -0.02 -0.04 0.93 0.99 1accA1 LEU 255 HD23 0.08 0.04 -0.07 -0.04 0.89 0.89 1accA1 VAL 256 H 0.12 0.54 -0.12 -0.55 8.24 8.22 1accA1 VAL 256 HA 0.01 0.17 1.06 -0.75 4.13 4.61 1accA1 VAL 256 HB 0.04 0.13 0.23 -0.04 2.12 2.48 1accA1 VAL 256 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.74 1accA1 VAL 256 HG23 -0.16 -0.02 -0.17 -0.04 0.95 0.56 1accA1 ALA 257 H 0.10 0.56 0.23 -0.55 8.40 8.75 1accA1 ALA 257 HA 0.18 -0.02 0.41 -0.75 4.34 4.15 1accA1 ALA 257 HB3 0.18 -0.01 0.00 -0.04 1.41 1.54 1accA1 ALA 258 H 0.33 0.12 0.11 -0.55 8.40 8.41 1accA1 ALA 258 HA 0.17 0.12 0.81 -0.75 4.34 4.69 1accA1 ALA 258 HB3 0.36 0.04 0.06 -0.04 1.41 1.83 1accA1 TYR 259 H -0.06 0.21 0.07 -0.55 8.29 7.96 1accA1 TYR 259 HA -0.39 0.12 0.54 -0.75 4.56 4.08 1accA1 TYR 259 HB2 -0.14 0.05 0.07 -0.04 3.06 2.99 1accA1 TYR 259 HB3 0.16 0.07 -0.23 -0.04 2.98 2.93 1accA1 TYR 259 HD2 0.03 0.04 -0.34 -0.04 7.15 6.83 1accA1 TYR 259 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 1accA1 PRO 260 HA -0.44 0.02 0.62 -0.51 4.44 4.13 1accA1 PRO 260 HB2 -1.31 -0.03 -0.10 -0.04 2.28 0.80 1accA1 PRO 260 HB3 -0.65 0.11 -0.01 -0.04 2.02 1.42 1accA1 PRO 260 HG2 -1.44 -0.07 -0.00 -0.04 2.03 0.47 1accA1 PRO 260 HG3 -0.84 0.23 -0.17 -0.04 2.03 1.22 1accA1 PRO 260 HD2 -0.85 0.09 0.18 -0.04 3.68 3.06 1accA1 PRO 260 HD3 -2.29 0.11 0.20 -0.04 3.65 1.62 1accA1 ILE 261 H -0.31 0.16 0.14 -0.55 8.25 7.68 1accA1 ILE 261 HA 0.01 0.16 0.61 -0.75 4.18 4.21 1accA1 ILE 261 HB -0.13 -0.14 0.01 -0.04 1.89 1.59 1accA1 ILE 261 HG12 0.10 0.08 -0.05 -0.04 1.49 1.58 1accA1 ILE 261 HG13 -0.45 -0.06 -0.54 -0.04 1.21 0.12 1accA1 ILE 261 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 1accA1 ILE 261 HD13 -0.12 0.03 -0.08 -0.04 0.88 0.68 1accA1 VAL 262 H 0.05 0.23 0.08 -0.55 8.24 8.05 1accA1 VAL 262 HA -0.05 0.56 1.24 -0.75 4.13 5.12 1accA1 VAL 262 HB 0.07 0.01 -0.00 -0.04 2.12 2.16 1accA1 VAL 262 HG13 0.08 0.00 -0.13 -0.04 0.97 0.87 1accA1 VAL 262 HG23 -0.37 -0.02 -0.22 -0.04 0.95 0.30 1accA1 HIS 263 H -0.12 0.47 0.36 -0.55 8.41 8.58 1accA1 HIS 263 HA 0.04 0.12 0.61 -0.75 4.63 4.64 1accA1 HIS 263 HB2 0.01 -0.02 -0.02 -0.04 3.26 3.19 1accA1 HIS 263 HB3 0.01 0.02 -0.17 -0.04 3.20 3.02 1accA1 HIS 263 HD2 -0.03 0.02 -0.10 -0.04 6.97 6.81 1accA1 HIS 263 HE1 0.01 0.04 -0.26 -0.04 7.75 7.50 1accA1 VAL 264 H 0.09 0.15 0.05 -0.55 8.24 7.98 1accA1 VAL 264 HA -0.23 0.28 1.16 -0.75 4.13 4.59 1accA1 VAL 264 HB -0.06 -0.05 -0.06 -0.04 2.12 1.91 1accA1 VAL 264 HG13 -0.22 0.01 -0.28 -0.04 0.97 0.44 1accA1 VAL 264 HG23 -0.26 -0.00 -0.23 -0.04 0.95 0.42 1accA1 ASP 265 H -0.11 0.82 0.26 -0.55 8.40 8.83 1accA1 ASP 265 HA 0.06 0.15 0.96 -0.75 4.63 5.06 1accA1 ASP 265 HB2 0.06 -0.01 -0.13 -0.04 2.71 2.59 1accA1 ASP 265 HB3 0.06 -0.01 0.07 -0.04 2.70 2.78 1accA1 MET 266 H 0.02 0.17 -0.02 -0.55 8.47 8.09 1accA1 MET 266 HA -0.01 0.22 0.81 -0.75 4.52 4.78 1accA1 MET 266 HB2 -0.00 -0.04 -0.10 -0.04 2.15 1.96 1accA1 MET 266 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.95 1accA1 MET 266 HG2 0.00 -0.03 -0.27 -0.04 2.63 2.29 1accA1 MET 266 HG3 -0.00 0.06 -0.05 -0.04 2.56 2.52 1accA1 MET 266 HE3 0.00 -0.01 -0.20 -0.04 2.10 1.85 1accA1 GLU 267 H -0.01 0.61 0.31 -0.55 8.60 8.97 1accA1 GLU 267 HA -0.00 0.22 0.76 -0.75 4.29 4.51 1accA1 GLU 267 HB2 -0.02 -0.05 0.00 -0.04 2.09 1.98 1accA1 GLU 267 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 1accA1 GLU 267 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 1accA1 GLU 267 HG3 -0.03 0.04 -0.15 -0.04 2.34 2.16 1accA1 ASN 268 H -0.00 0.24 0.27 -0.55 8.53 8.49 1accA1 ASN 268 HA 0.01 0.08 0.51 -0.75 4.76 4.61 1accA1 ASN 268 HB2 0.01 0.12 0.09 -0.04 2.88 3.06 1accA1 ASN 268 HB3 0.00 0.12 0.15 -0.04 2.79 3.02 1accA1 ASN 268 HD21 -0.01 -0.03 -0.11 -0.04 7.03 6.85 1accA1 ASN 268 HD22 -0.01 0.08 -0.13 -0.04 7.74 7.65 1accA1 ILE 269 H 0.02 0.85 0.38 -0.55 8.25 8.95 1accA1 ILE 269 HA 0.02 0.14 1.06 -0.75 4.18 4.64 1accA1 ILE 269 HB 0.02 -0.05 -0.29 -0.04 1.89 1.52 1accA1 ILE 269 HG12 0.04 0.02 -0.08 -0.04 1.49 1.42 1accA1 ILE 269 HG13 0.02 0.11 0.07 -0.04 1.21 1.37 1accA1 ILE 269 HG23 0.02 0.03 -0.14 -0.04 0.93 0.80 1accA1 ILE 269 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1accA1 ILE 270 H 0.03 0.61 0.31 -0.55 8.25 8.64 1accA1 ILE 270 HA 0.04 0.34 1.00 -0.75 4.18 4.80 1accA1 ILE 270 HB 0.02 -0.01 -0.09 -0.04 1.89 1.77 1accA1 ILE 270 HG12 0.03 0.04 -0.36 -0.04 1.49 1.15 1accA1 ILE 270 HG13 0.03 0.01 -0.21 -0.04 1.21 1.00 1accA1 ILE 270 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1accA1 ILE 270 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1accA1 LEU 271 H 0.06 0.82 0.34 -0.55 8.37 9.05 1accA1 LEU 271 HA 0.07 0.32 1.08 -0.75 4.35 5.06 1accA1 LEU 271 HB2 0.14 0.07 0.20 -0.04 1.64 2.00 1accA1 LEU 271 HB3 0.17 -0.01 0.01 -0.04 1.64 1.77 1accA1 LEU 271 HG 0.24 -0.02 -0.00 -0.04 1.64 1.82 1accA1 LEU 271 HD13 0.08 0.02 -0.13 -0.04 0.93 0.87 1accA1 LEU 271 HD23 0.26 0.00 -0.07 -0.04 0.89 1.04 1accA1 SER 272 H 0.02 0.49 0.39 -0.55 8.46 8.82 1accA1 SER 272 HA -0.01 0.18 0.75 -0.75 4.49 4.66 1accA1 SER 272 HB2 -0.00 0.04 0.18 -0.04 3.95 4.13 1accA1 SER 272 HB3 0.01 0.06 -0.20 -0.04 3.93 3.77 1accA1 LYS 273 H -0.03 0.22 0.54 -0.55 8.42 8.59 1accA1 LYS 273 HA -0.08 0.08 0.60 -0.75 4.32 4.16 1accA1 LYS 273 HB2 -0.06 0.06 0.16 -0.04 1.87 1.98 1accA1 LYS 273 HB3 -0.03 -0.03 0.44 -0.04 1.79 2.13 1accA1 LYS 273 HG2 -0.03 0.16 0.02 -0.04 1.46 1.56 1accA1 LYS 273 HG3 -0.06 -0.05 0.11 -0.04 1.46 1.42 1accA1 LYS 273 HD2 -0.05 0.18 0.12 -0.04 1.69 1.91 1accA1 LYS 273 HD3 -0.03 -0.05 0.09 -0.04 1.68 1.66 1accA1 LYS 273 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.97 1accA1 LYS 273 HE3 -0.04 -0.11 0.09 -0.04 2.99 2.89 1accA1 ASN 274 H -0.03 0.67 0.29 -0.55 8.53 8.91 1accA1 ASN 274 HA -0.00 0.04 0.41 -0.75 4.76 4.46 1accA1 ASN 274 HB2 -0.00 -0.04 -0.41 -0.04 2.88 2.39 1accA1 ASN 274 HB3 -0.00 -0.07 -0.05 -0.04 2.79 2.63 1accA1 ASN 274 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 1accA1 ASN 274 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.55 1accA1 GLU 275 H 0.00 0.18 0.06 -0.55 8.60 8.30 1accA1 GLU 275 HA -0.00 0.25 0.68 -0.75 4.29 4.46 1accA1 GLU 275 HB2 0.01 0.00 0.09 -0.04 2.09 2.14 1accA1 GLU 275 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1accA1 GLU 275 HG2 -0.00 0.07 -0.10 -0.04 2.34 2.26 1accA1 GLU 275 HG3 0.00 -0.04 -0.16 -0.04 2.34 2.11 1accA1 THR 288 HA 0.02 0.17 0.42 -0.75 4.39 4.25 1accA1 THR 288 HB 0.01 -0.05 0.11 -0.04 4.32 4.36 1accA1 THR 288 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 1accA1 ILE 289 H 0.05 0.56 0.22 -0.55 8.25 8.53 1accA1 ILE 289 HA 0.05 0.17 1.00 -0.75 4.18 4.65 1accA1 ILE 289 HB 0.12 -0.10 0.17 -0.04 1.89 2.03 1accA1 ILE 289 HG12 0.07 0.06 -0.05 -0.04 1.49 1.53 1accA1 ILE 289 HG13 0.08 0.01 -0.30 -0.04 1.21 0.97 1accA1 ILE 289 HG23 0.07 0.00 -0.16 -0.04 0.93 0.80 1accA1 ILE 289 HD13 0.20 -0.00 -0.07 -0.04 0.88 0.97 1accA1 SER 290 H 0.03 0.24 0.10 -0.55 8.46 8.29 1accA1 SER 290 HA 0.03 0.22 0.98 -0.75 4.49 4.97 1accA1 SER 290 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1accA1 SER 290 HB3 0.02 -0.00 0.18 -0.04 3.93 4.08 1accA1 LYS 291 H 0.02 0.73 0.40 -0.55 8.42 9.02 1accA1 LYS 291 HA 0.02 0.16 0.93 -0.75 4.32 4.68 1accA1 LYS 291 HB2 0.03 -0.06 -0.03 -0.04 1.87 1.77 1accA1 LYS 291 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 1accA1 LYS 291 HG2 0.03 -0.16 -0.58 -0.04 1.46 0.71 1accA1 LYS 291 HG3 0.03 0.10 -0.11 -0.04 1.46 1.44 1accA1 LYS 291 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1accA1 LYS 291 HD3 0.01 0.06 0.13 -0.04 1.68 1.84 1accA1 LYS 291 HE2 0.03 -0.12 -0.07 -0.04 2.99 2.79 1accA1 LYS 291 HE3 0.02 0.08 -0.08 -0.04 2.99 2.98 1accA1 ASN 292 H 0.01 0.14 0.24 -0.55 8.53 8.38 1accA1 ASN 292 HA 0.01 0.12 0.78 -0.75 4.76 4.92 1accA1 ASN 292 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 1accA1 ASN 292 HB3 0.01 -0.04 0.16 -0.04 2.79 2.88 1accA1 ASN 292 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1accA1 ASN 292 HD22 0.02 -0.08 -0.08 -0.04 7.74 7.55 1accA1 THR 293 H 0.01 0.57 0.13 -0.55 8.28 8.45 1accA1 THR 293 HA 0.02 0.26 0.98 -0.75 4.39 4.89 1accA1 THR 293 HB 0.01 0.01 -0.14 -0.04 4.32 4.17 1accA1 THR 293 HG23 0.01 -0.03 -0.32 -0.04 1.22 0.85 1accA1 SER 294 H 0.02 0.56 0.32 -0.55 8.46 8.81 1accA1 SER 294 HA 0.02 0.15 0.90 -0.75 4.49 4.80 1accA1 SER 294 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 1accA1 SER 294 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1accA1 THR 295 H 0.04 0.21 0.18 -0.55 8.28 8.16 1accA1 THR 295 HA 0.02 0.42 1.19 -0.75 4.39 5.27 1accA1 THR 295 HB 0.08 -0.03 0.08 -0.04 4.32 4.41 1accA1 THR 295 HG23 0.08 0.04 -0.14 -0.04 1.22 1.16 1accA1 SER 296 H -0.00 0.46 0.31 -0.55 8.46 8.68 1accA1 SER 296 HA -0.03 0.13 0.93 -0.75 4.49 4.77 1accA1 SER 296 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.90 1accA1 SER 296 HB3 -0.04 0.10 0.07 -0.04 3.93 4.02 1accA1 ARG 297 H -0.26 0.12 0.17 -0.55 8.46 7.94 1accA1 ARG 297 HA -0.42 0.11 0.72 -0.75 4.34 4.01 1accA1 ARG 297 HB2 -1.22 -0.05 0.11 -0.04 1.90 0.70 1accA1 ARG 297 HB3 -0.28 -0.03 0.14 -0.04 1.80 1.59 1accA1 ARG 297 HG2 -0.14 0.16 -0.06 -0.04 1.67 1.59 1accA1 ARG 297 HG3 -0.26 -0.07 0.09 -0.04 1.67 1.39 1accA1 ARG 297 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.05 1accA1 ARG 297 HD3 -0.08 0.19 0.03 -0.04 3.22 3.33 1accA1 THR 298 H -0.09 0.51 0.39 -0.55 8.28 8.53 1accA1 THR 298 HA -0.03 0.29 0.93 -0.75 4.39 4.83 1accA1 THR 298 HB -0.04 -0.00 -0.18 -0.04 4.32 4.06 1accA1 THR 298 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.93 1accA1 HIS 299 H 0.03 0.60 0.06 -0.55 8.41 8.56 1accA1 HIS 299 HA -0.03 0.08 0.41 -0.75 4.63 4.34 1accA1 HIS 299 HB2 -0.04 0.08 -0.04 -0.04 3.26 3.22 1accA1 HIS 299 HB3 -0.06 0.00 -0.01 -0.04 3.20 3.08 1accA1 HIS 299 HD2 -0.08 -0.03 -0.31 -0.04 6.97 6.51 1accA1 HIS 299 HE1 -0.01 0.24 -0.08 -0.04 7.75 7.85 1accA1 THR 300 H -0.30 0.11 0.02 -0.55 8.28 7.56 1accA1 THR 300 HA -0.12 0.27 0.76 -0.75 4.39 4.55 1accA1 THR 300 HB -0.16 -0.09 0.10 -0.04 4.32 4.13 1accA1 THR 300 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.97 1accA1 SER 301 H -0.08 0.49 0.31 -0.55 8.46 8.63 1accA1 SER 301 HA -0.10 0.03 0.72 -0.75 4.49 4.38 1accA1 SER 301 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 1accA1 SER 301 HB3 -0.03 0.02 0.00 -0.04 3.93 3.88 1accA1 GLU 302 H -0.09 0.67 0.27 -0.55 8.60 8.89 1accA1 GLU 302 HA -0.06 0.17 0.93 -0.75 4.29 4.58 1accA1 GLU 302 HB2 -0.09 0.02 0.06 -0.04 2.09 2.04 1accA1 GLU 302 HB3 -0.06 -0.10 0.13 -0.04 1.99 1.93 1accA1 GLU 302 HG2 -0.21 0.10 -0.03 -0.04 2.34 2.17 1accA1 GLU 302 HG3 -0.14 -0.05 0.02 -0.04 2.34 2.12 1accA1 VAL 303 H -0.03 0.12 0.10 -0.55 8.24 7.87 1accA1 VAL 303 HA -0.01 0.02 0.22 -0.75 4.13 3.60 1accA1 VAL 303 HB -0.01 0.29 -0.12 -0.04 2.12 2.24 1accA1 VAL 303 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1accA1 VAL 303 HG23 -0.01 -0.03 -0.24 -0.04 0.95 0.63 1accA1 VAL 320 HA 0.01 -0.05 0.21 -0.75 4.13 3.54 1accA1 VAL 320 HB -0.01 0.10 -0.31 -0.04 2.12 1.87 1accA1 VAL 320 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1accA1 VAL 320 HG23 0.00 -0.01 0.17 -0.04 0.95 1.07 1accA1 SER 321 H -0.02 0.33 0.10 -0.55 8.46 8.32 1accA1 SER 321 HA 0.00 0.13 0.71 -0.75 4.49 4.59 1accA1 SER 321 HB2 0.00 0.07 -0.21 -0.04 3.95 3.77 1accA1 SER 321 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.85 1accA1 ALA 322 H -0.01 0.16 -0.13 -0.55 8.40 7.88 1accA1 ALA 322 HA 0.10 0.07 0.32 -0.75 4.34 4.07 1accA1 ALA 322 HB3 0.06 0.01 -0.17 -0.04 1.41 1.26 1accA1 GLY 323 H 0.17 0.18 0.10 -0.55 8.43 8.33 1accA1 GLY 323 HA2 -0.42 0.10 0.81 -0.51 4.01 3.98 1accA1 GLY 323 HA3 -0.25 0.11 0.40 -0.51 4.01 3.77 1accA1 PHE 324 H -0.21 0.08 0.16 -0.55 8.34 7.82 1accA1 PHE 324 HA 0.07 0.23 0.67 -0.75 4.62 4.84 1accA1 PHE 324 HB2 0.02 -0.04 -0.03 -0.04 3.15 3.06 1accA1 PHE 324 HB3 0.03 0.08 0.08 -0.04 3.06 3.21 1accA1 PHE 324 HD2 0.03 0.07 -0.03 -0.04 7.28 7.31 1accA1 PHE 324 HE2 0.03 -0.05 0.02 -0.04 7.38 7.34 1accA1 PHE 324 HZ 0.03 -0.14 0.05 -0.04 7.32 7.21 1accA1 SER 325 H 0.04 -0.05 -0.06 -0.55 8.46 7.84 1accA1 SER 325 HA 0.08 0.01 0.44 -0.75 4.49 4.27 1accA1 SER 325 HB2 -0.05 0.01 0.09 -0.04 3.95 3.96 1accA1 SER 325 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1accA1 ASN 326 H 0.06 0.11 0.01 -0.55 8.53 8.17 1accA1 ASN 326 HA 0.10 0.21 0.71 -0.75 4.76 5.03 1accA1 ASN 326 HB2 0.05 -0.06 0.14 -0.04 2.88 2.96 1accA1 ASN 326 HB3 0.06 -0.01 0.17 -0.04 2.79 2.97 1accA1 ASN 326 HD21 0.07 0.06 -0.02 -0.04 7.03 7.11 1accA1 ASN 326 HD22 0.05 -0.12 0.01 -0.04 7.74 7.64 1accA1 SER 327 H 0.06 0.14 -0.23 -0.55 8.46 7.88 1accA1 SER 327 HA 0.04 0.15 0.82 -0.75 4.49 4.75 1accA1 SER 327 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 1accA1 SER 327 HB3 0.03 -0.04 0.02 -0.04 3.93 3.90 1accA1 ASN 328 H 0.06 0.32 0.23 -0.55 8.53 8.59 1accA1 ASN 328 HA 0.07 0.19 0.93 -0.75 4.76 5.19 1accA1 ASN 328 HB2 0.10 0.04 0.20 -0.04 2.88 3.18 1accA1 ASN 328 HB3 0.12 0.02 0.16 -0.04 2.79 3.06 1accA1 ASN 328 HD21 0.23 -0.12 -0.09 -0.04 7.03 7.02 1accA1 ASN 328 HD22 0.14 0.21 -0.18 -0.04 7.74 7.87 1accA1 SER 329 H 0.03 0.30 0.29 -0.55 8.46 8.54 1accA1 SER 329 HA 0.04 0.32 0.81 -0.75 4.49 4.90 1accA1 SER 329 HB2 0.01 0.10 -0.26 -0.04 3.95 3.76 1accA1 SER 329 HB3 -0.00 -0.04 -0.09 -0.04 3.93 3.75 1accA1 SER 330 H 0.02 0.44 0.40 -0.55 8.46 8.77 1accA1 SER 330 HA -0.06 0.30 0.93 -0.75 4.49 4.90 1accA1 SER 330 HB2 0.03 0.02 -0.12 -0.04 3.95 3.84 1accA1 SER 330 HB3 0.03 -0.07 -0.11 -0.04 3.93 3.74 1accA1 THR 331 H -0.02 0.57 0.34 -0.55 8.28 8.62 1accA1 THR 331 HA -0.00 0.24 1.20 -0.75 4.39 5.07 1accA1 THR 331 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1accA1 THR 331 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1accA1 VAL 332 H 0.00 0.85 0.41 -0.55 8.24 8.95 1accA1 VAL 332 HA 0.01 0.32 1.06 -0.75 4.13 4.77 1accA1 VAL 332 HB 0.01 -0.12 0.03 -0.04 2.12 1.99 1accA1 VAL 332 HG13 0.01 0.02 -0.26 -0.04 0.97 0.70 1accA1 VAL 332 HG23 0.01 0.00 -0.22 -0.04 0.95 0.71 1accA1 ALA 333 H 0.01 0.65 0.35 -0.55 8.40 8.87 1accA1 ALA 333 HA 0.00 0.28 1.01 -0.75 4.34 4.87 1accA1 ALA 333 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1accA1 ILE 334 H 0.01 0.76 0.25 -0.55 8.25 8.72 1accA1 ILE 334 HA 0.02 0.08 0.85 -0.75 4.18 4.38 1accA1 ILE 334 HB 0.01 0.05 -0.01 -0.04 1.89 1.90 1accA1 ILE 334 HG12 0.01 -0.05 -0.23 -0.04 1.49 1.18 1accA1 ILE 334 HG13 0.01 -0.02 -0.32 -0.04 1.21 0.84 1accA1 ILE 334 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 1accA1 ILE 334 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.56 1accA1 ASP 335 H 0.03 0.59 0.26 -0.55 8.40 8.74 1accA1 ASP 335 HA 0.09 -0.04 0.35 -0.75 4.63 4.28 1accA1 ASP 335 HB2 0.02 0.11 0.21 -0.04 2.71 3.01 1accA1 ASP 335 HB3 0.02 -0.07 0.21 -0.04 2.70 2.82 1accA1 HIS 336 H 0.24 0.08 0.22 -0.55 8.41 8.40 1accA1 HIS 336 HA 0.03 0.20 0.74 -0.75 4.63 4.85 1accA1 HIS 336 HB2 0.10 0.07 0.19 -0.04 3.26 3.58 1accA1 HIS 336 HB3 0.04 0.08 0.12 -0.04 3.20 3.39 1accA1 HIS 336 HD2 0.21 -0.02 -0.04 -0.04 6.97 7.08 1accA1 HIS 336 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.66 1accA1 SER 337 H -0.26 -0.03 -0.09 -0.55 8.46 7.55 1accA1 SER 337 HA -0.36 0.11 0.82 -0.75 4.49 4.30 1accA1 SER 337 HB2 -0.14 -0.01 0.05 -0.04 3.95 3.81 1accA1 SER 337 HB3 -0.13 0.10 0.13 -0.04 3.93 3.98 1accA1 LEU 338 H -0.14 0.54 0.27 -0.55 8.37 8.50 1accA1 LEU 338 HA -0.03 -0.01 0.41 -0.75 4.35 3.97 1accA1 LEU 338 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 1accA1 LEU 338 HB3 0.05 0.02 -0.23 -0.04 1.64 1.45 1accA1 LEU 338 HG -0.15 0.03 -0.07 -0.04 1.64 1.41 1accA1 LEU 338 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.75 1accA1 LEU 338 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 1accA1 SER 339 H 0.01 -0.10 0.20 -0.55 8.46 8.02 1accA1 SER 339 HA 0.02 0.19 0.83 -0.75 4.49 4.78 1accA1 SER 339 HB2 0.01 0.08 0.04 -0.04 3.95 4.04 1accA1 SER 339 HB3 0.01 -0.04 0.15 -0.04 3.93 4.02 1accA1 LEU 340 H 0.02 -0.14 0.12 -0.55 8.37 7.83 1accA1 LEU 340 HA 0.02 0.21 0.85 -0.75 4.35 4.67 1accA1 LEU 340 HB2 0.02 -0.05 0.28 -0.04 1.64 1.85 1accA1 LEU 340 HB3 0.01 0.01 0.12 -0.04 1.64 1.75 1accA1 LEU 340 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1accA1 LEU 340 HD13 0.01 0.05 -0.25 -0.04 0.93 0.70 1accA1 LEU 340 HD23 0.01 0.01 0.06 -0.04 0.89 0.94 1accA1 ALA 341 H 0.02 0.34 0.28 -0.55 8.40 8.49 1accA1 ALA 341 HA 0.02 0.11 0.50 -0.75 4.34 4.21 1accA1 ALA 341 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1accA1 GLY 342 H 0.01 0.17 0.06 -0.55 8.43 8.12 1accA1 GLY 342 HA2 0.02 0.04 0.21 -0.51 4.01 3.77 1accA1 GLY 342 HA3 0.02 0.26 0.64 -0.51 4.01 4.42 1accA1 GLY 351 HA2 0.03 -0.09 0.23 -0.51 4.01 3.66 1accA1 GLY 351 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 1accA1 LEU 352 H 0.05 0.22 0.12 -0.55 8.37 8.22 1accA1 LEU 352 HA -0.02 0.11 0.72 -0.75 4.35 4.41 1accA1 LEU 352 HB2 -0.16 0.12 -0.20 -0.04 1.64 1.36 1accA1 LEU 352 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 1accA1 LEU 352 HG 0.49 -0.05 -0.36 -0.04 1.64 1.67 1accA1 LEU 352 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1accA1 LEU 352 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1accA1 ASN 353 H -0.05 0.21 0.18 -0.55 8.53 8.33 1accA1 ASN 353 HA -0.40 0.25 0.91 -0.75 4.76 4.77 1accA1 ASN 353 HB2 -0.19 -0.04 0.07 -0.04 2.88 2.68 1accA1 ASN 353 HB3 -0.12 0.12 -0.03 -0.04 2.79 2.72 1accA1 ASN 353 HD21 -0.06 0.12 -0.10 -0.04 7.03 6.95 1accA1 ASN 353 HD22 -0.10 -0.22 -0.19 -0.04 7.74 7.18 1accA1 THR 354 H -0.72 0.22 0.14 -0.55 8.28 7.37 1accA1 THR 354 HA -0.60 -0.00 0.38 -0.75 4.39 3.42 1accA1 THR 354 HB -0.35 0.02 0.17 -0.04 4.32 4.11 1accA1 THR 354 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.97 1accA1 ALA 355 H -0.14 0.07 -0.69 -0.55 8.40 7.10 1accA1 ALA 355 HA -0.01 0.20 0.95 -0.75 4.34 4.72 1accA1 ALA 355 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 1accA1 ASP 356 H -0.01 0.47 0.22 -0.55 8.40 8.53 1accA1 ASP 356 HA -0.01 0.22 0.94 -0.75 4.63 5.03 1accA1 ASP 356 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 1accA1 ASP 356 HB3 -0.02 0.10 0.15 -0.04 2.70 2.88 1accA1 THR 357 H -0.01 0.30 0.21 -0.55 8.28 8.23 1accA1 THR 357 HA 0.03 0.27 0.93 -0.75 4.39 4.87 1accA1 THR 357 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 1accA1 THR 357 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1accA1 ALA 358 H 0.02 0.54 0.34 -0.55 8.40 8.76 1accA1 ALA 358 HA -0.06 0.19 1.12 -0.75 4.34 4.83 1accA1 ALA 358 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 1accA1 ARG 359 H -0.00 0.78 0.35 -0.55 8.46 9.04 1accA1 ARG 359 HA 0.03 0.31 1.02 -0.75 4.34 4.94 1accA1 ARG 359 HB2 0.01 -0.09 -0.08 -0.04 1.90 1.70 1accA1 ARG 359 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 1accA1 ARG 359 HG2 0.02 0.06 -0.08 -0.04 1.67 1.63 1accA1 ARG 359 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1accA1 ARG 359 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1accA1 ARG 359 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.08 1accA1 LEU 360 H 0.03 0.62 0.34 -0.55 8.37 8.82 1accA1 LEU 360 HA 0.05 0.30 1.10 -0.75 4.35 5.04 1accA1 LEU 360 HB2 0.06 -0.03 -0.15 -0.04 1.64 1.48 1accA1 LEU 360 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1accA1 LEU 360 HG 0.04 0.05 -0.08 -0.04 1.64 1.61 1accA1 LEU 360 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1accA1 LEU 360 HD23 0.02 -0.02 -0.42 -0.04 0.89 0.43 1accA1 ASN 361 H 0.03 0.60 0.37 -0.55 8.53 8.99 1accA1 ASN 361 HA 0.02 0.12 0.81 -0.75 4.76 4.96 1accA1 ASN 361 HB2 0.02 0.03 -0.11 -0.04 2.88 2.78 1accA1 ASN 361 HB3 0.02 0.00 0.01 -0.04 2.79 2.78 1accA1 ASN 361 HD21 0.02 0.34 0.11 -0.04 7.03 7.46 1accA1 ASN 361 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 1accA1 ALA 362 H 0.01 0.12 0.27 -0.55 8.40 8.25 1accA1 ALA 362 HA 0.01 0.13 0.60 -0.75 4.34 4.32 1accA1 ALA 362 HB3 0.01 0.05 -0.03 -0.04 1.41 1.39 1accA1 ASN 363 H -0.00 0.47 0.29 -0.55 8.53 8.74 1accA1 ASN 363 HA -0.00 0.27 0.85 -0.75 4.76 5.12 1accA1 ASN 363 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.90 1accA1 ASN 363 HB3 -0.01 0.05 -0.03 -0.04 2.79 2.76 1accA1 ASN 363 HD21 -0.00 0.00 -0.12 -0.04 7.03 6.87 1accA1 ASN 363 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 1accA1 ILE 364 H -0.01 0.66 0.33 -0.55 8.25 8.68 1accA1 ILE 364 HA -0.03 0.30 1.09 -0.75 4.18 4.78 1accA1 ILE 364 HB -0.13 -0.04 -0.09 -0.04 1.89 1.59 1accA1 ILE 364 HG12 -0.03 0.14 -0.10 -0.04 1.49 1.47 1accA1 ILE 364 HG13 -0.06 -0.02 -0.39 -0.04 1.21 0.70 1accA1 ILE 364 HG23 -0.04 -0.02 -0.39 -0.04 0.93 0.44 1accA1 ILE 364 HD13 -0.18 -0.02 -0.22 -0.04 0.88 0.41 1accA1 ARG 365 H -0.07 0.43 0.28 -0.55 8.46 8.55 1accA1 ARG 365 HA 0.08 0.23 0.76 -0.75 4.34 4.66 1accA1 ARG 365 HB2 0.11 -0.05 -0.03 -0.04 1.90 1.89 1accA1 ARG 365 HB3 0.14 0.05 -0.05 -0.04 1.80 1.91 1accA1 ARG 365 HG2 -0.01 0.10 -0.24 -0.04 1.67 1.48 1accA1 ARG 365 HG3 -0.04 -0.07 -0.36 -0.04 1.67 1.16 1accA1 ARG 365 HD2 -0.15 -0.03 -0.13 -0.04 3.22 2.87 1accA1 ARG 365 HD3 -0.30 -0.05 -0.12 -0.04 3.22 2.71 1accA1 TYR 366 H 0.36 0.64 0.33 -0.55 8.29 9.06 1accA1 TYR 366 HA -0.04 0.14 0.85 -0.75 4.56 4.75 1accA1 TYR 366 HB2 0.07 -0.04 0.15 -0.04 3.06 3.21 1accA1 TYR 366 HB3 -0.06 0.01 -0.00 -0.04 2.98 2.89 1accA1 TYR 366 HD2 0.07 0.13 -0.02 -0.04 7.15 7.29 1accA1 TYR 366 HE2 0.03 0.09 -0.14 -0.04 6.85 6.79 1accA1 VAL 367 H -0.17 0.55 0.32 -0.55 8.24 8.39 1accA1 VAL 367 HA -0.28 0.30 1.09 -0.75 4.13 4.48 1accA1 VAL 367 HB -0.75 -0.09 0.02 -0.04 2.12 1.25 1accA1 VAL 367 HG13 -0.46 0.01 -0.16 -0.04 0.97 0.33 1accA1 VAL 367 HG23 -0.13 0.02 -0.31 -0.04 0.95 0.49 1accA1 ASN 368 H -0.24 0.71 0.23 -0.55 8.53 8.69 1accA1 ASN 368 HA -0.17 0.39 1.11 -0.75 4.76 5.34 1accA1 ASN 368 HB2 -0.17 -0.07 -0.14 -0.04 2.88 2.46 1accA1 ASN 368 HB3 -0.16 0.30 0.05 -0.04 2.79 2.94 1accA1 ASN 368 HD21 -0.26 0.42 -0.04 -0.04 7.03 7.11 1accA1 ASN 368 HD22 -0.20 0.18 -0.36 -0.04 7.74 7.32 1accA1 THR 369 H -0.10 0.54 0.25 -0.55 8.28 8.42 1accA1 THR 369 HA -0.09 0.12 0.95 -0.75 4.39 4.61 1accA1 THR 369 HB -0.02 0.02 0.23 -0.04 4.32 4.50 1accA1 THR 369 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 1accA1 GLY 370 H -0.19 -0.07 -0.03 -0.55 8.43 7.60 1accA1 GLY 370 HA2 -0.31 0.28 0.78 -0.51 4.01 4.25 1accA1 GLY 370 HA3 -0.38 -0.04 0.46 -0.51 4.01 3.55 1accA1 THR 371 H -0.41 0.65 0.33 -0.55 8.28 8.31 1accA1 THR 371 HA -0.12 0.25 1.05 -0.75 4.39 4.81 1accA1 THR 371 HB -0.03 -0.04 0.26 -0.04 4.32 4.47 1accA1 THR 371 HG23 -0.11 0.03 -0.04 -0.04 1.22 1.06 1accA1 ALA 372 H -0.19 0.20 -0.24 -0.55 8.40 7.62 1accA1 ALA 372 HA 0.10 0.22 0.72 -0.75 4.34 4.63 1accA1 ALA 372 HB3 0.31 -0.03 -0.25 -0.04 1.41 1.40 1accA1 PRO 373 HA -0.13 0.32 0.60 -0.51 4.44 4.72 1accA1 PRO 373 HB2 -0.32 -0.02 -0.07 -0.04 2.28 1.83 1accA1 PRO 373 HB3 -0.09 0.06 -0.00 -0.04 2.02 1.95 1accA1 PRO 373 HG2 0.31 -0.06 -0.12 -0.04 2.03 2.12 1accA1 PRO 373 HG3 0.14 -0.04 -0.11 -0.04 2.03 1.98 1accA1 PRO 373 HD2 0.31 0.05 0.06 -0.04 3.68 4.05 1accA1 PRO 373 HD3 0.08 0.33 -0.23 -0.04 3.65 3.79 1accA1 ILE 374 H -0.23 0.44 0.23 -0.55 8.25 8.13 1accA1 ILE 374 HA 0.11 0.10 0.79 -0.75 4.18 4.44 1accA1 ILE 374 HB -0.21 0.05 0.10 -0.04 1.89 1.79 1accA1 ILE 374 HG12 -0.19 -0.12 0.08 -0.04 1.49 1.23 1accA1 ILE 374 HG13 -0.39 0.11 -0.30 -0.04 1.21 0.59 1accA1 ILE 374 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.63 1accA1 ILE 374 HD13 -0.59 0.03 -0.03 -0.04 0.88 0.24 1accA1 TYR 375 H 0.24 0.03 0.15 -0.55 8.29 8.16 1accA1 TYR 375 HA 0.05 0.26 1.03 -0.75 4.56 5.15 1accA1 TYR 375 HB2 0.10 0.05 0.08 -0.04 3.06 3.24 1accA1 TYR 375 HB3 0.06 0.04 -0.06 -0.04 2.98 2.98 1accA1 TYR 375 HD2 0.12 0.05 -0.11 -0.04 7.15 7.17 1accA1 TYR 375 HE2 0.11 0.04 -0.11 -0.04 6.85 6.85 1accA1 ASN 376 H 0.17 -0.03 0.18 -0.55 8.53 8.31 1accA1 ASN 376 HA 0.05 0.30 1.09 -0.75 4.76 5.45 1accA1 ASN 376 HB2 0.05 -0.02 0.23 -0.04 2.88 3.10 1accA1 ASN 376 HB3 0.10 0.11 -0.15 -0.04 2.79 2.81 1accA1 ASN 376 HD21 0.05 0.01 0.01 -0.04 7.03 7.07 1accA1 ASN 376 HD22 0.05 0.09 -0.01 -0.04 7.74 7.83 1accA1 VAL 377 H 0.04 0.08 -0.05 -0.55 8.24 7.75 1accA1 VAL 377 HA -0.02 0.12 0.61 -0.75 4.13 4.08 1accA1 VAL 377 HB 0.10 -0.14 -0.42 -0.04 2.12 1.62 1accA1 VAL 377 HG13 0.04 0.07 -0.33 -0.04 0.97 0.70 1accA1 VAL 377 HG23 0.05 -0.03 -0.20 -0.04 0.95 0.73 1accA1 LEU 378 H -0.15 0.11 -0.08 -0.55 8.37 7.70 1accA1 LEU 378 HA -0.25 0.12 0.66 -0.75 4.35 4.12 1accA1 LEU 378 HB2 -0.37 -0.10 0.00 -0.04 1.64 1.13 1accA1 LEU 378 HB3 -0.85 0.14 -0.04 -0.04 1.64 0.84 1accA1 LEU 378 HG -0.54 -0.11 -0.17 -0.04 1.64 0.77 1accA1 LEU 378 HD13 -1.19 0.00 -0.09 -0.04 0.93 -0.39 1accA1 LEU 378 HD23 -0.73 0.02 -0.09 -0.04 0.89 0.05 1accA1 PRO 379 HA 0.06 0.10 0.51 -0.51 4.44 4.60 1accA1 PRO 379 HB2 0.14 0.10 -0.06 -0.04 2.28 2.42 1accA1 PRO 379 HB3 0.24 -0.00 -0.08 -0.04 2.02 2.14 1accA1 PRO 379 HG2 0.21 -0.02 -0.11 -0.04 2.03 2.07 1accA1 PRO 379 HG3 0.23 0.03 -0.06 -0.04 2.03 2.19 1accA1 PRO 379 HD2 -0.15 -0.00 0.13 -0.04 3.68 3.62 1accA1 PRO 379 HD3 0.07 0.12 0.14 -0.04 3.65 3.94 1accA1 THR 380 H 0.05 0.01 0.20 -0.55 8.28 7.99 1accA1 THR 380 HA 0.08 0.23 0.62 -0.75 4.39 4.57 1accA1 THR 380 HB 0.04 -0.09 0.05 -0.04 4.32 4.27 1accA1 THR 380 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1accA1 THR 381 H 0.07 0.56 0.33 -0.55 8.28 8.69 1accA1 THR 381 HA 0.05 0.38 1.15 -0.75 4.39 5.23 1accA1 THR 381 HB 0.04 -0.06 -0.00 -0.04 4.32 4.26 1accA1 THR 381 HG23 0.02 -0.02 -0.41 -0.04 1.22 0.77 1accA1 SER 382 H 0.03 0.73 0.37 -0.55 8.46 9.04 1accA1 SER 382 HA 0.02 0.24 1.10 -0.75 4.49 5.10 1accA1 SER 382 HB2 0.02 -0.04 0.21 -0.04 3.95 4.10 1accA1 SER 382 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1accA1 LEU 383 H 0.02 0.56 0.28 -0.55 8.37 8.68 1accA1 LEU 383 HA 0.01 0.21 0.85 -0.75 4.35 4.67 1accA1 LEU 383 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 1accA1 LEU 383 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 1accA1 LEU 383 HG 0.01 0.02 -0.32 -0.04 1.64 1.31 1accA1 LEU 383 HD13 0.01 0.03 -0.12 -0.04 0.93 0.81 1accA1 LEU 383 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 1accA1 VAL 384 H 0.01 0.79 0.36 -0.55 8.24 8.84 1accA1 VAL 384 HA 0.01 0.17 1.03 -0.75 4.13 4.59 1accA1 VAL 384 HB 0.00 -0.03 -0.00 -0.04 2.12 2.05 1accA1 VAL 384 HG13 0.00 0.03 -0.47 -0.04 0.97 0.49 1accA1 VAL 384 HG23 0.01 0.03 -0.32 -0.04 0.95 0.62 1accA1 LEU 385 H 0.00 0.78 0.29 -0.55 8.37 8.89 1accA1 LEU 385 HA -0.01 0.17 0.88 -0.75 4.35 4.64 1accA1 LEU 385 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 1accA1 LEU 385 HB3 0.00 0.02 0.16 -0.04 1.64 1.78 1accA1 LEU 385 HG -0.02 -0.05 -0.24 -0.04 1.64 1.30 1accA1 LEU 385 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1accA1 LEU 385 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1accA1 GLY 386 H -0.02 0.22 0.07 -0.55 8.43 8.16 1accA1 GLY 386 HA2 -0.02 0.10 0.27 -0.51 4.01 3.84 1accA1 GLY 386 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.84 1accA1 LYS 387 H -0.01 0.10 0.12 -0.55 8.42 8.07 1accA1 LYS 387 HA -0.01 0.11 0.38 -0.75 4.32 4.04 1accA1 LYS 387 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1accA1 LYS 387 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 1accA1 LYS 387 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 1accA1 LYS 387 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1accA1 LYS 387 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1accA1 LYS 387 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1accA1 LYS 387 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1accA1 LYS 387 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1accA1 ASN 388 H -0.00 0.01 -0.13 -0.55 8.53 7.86 1accA1 ASN 388 HA 0.00 0.14 0.21 -0.75 4.76 4.36 1accA1 ASN 388 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 1accA1 ASN 388 HB3 -0.00 0.21 -0.11 -0.04 2.79 2.84 1accA1 ASN 388 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 1accA1 ASN 388 HD22 0.00 0.03 -0.02 -0.04 7.74 7.70 1accA1 GLN 389 H 0.00 0.56 0.04 -0.55 8.47 8.52 1accA1 GLN 389 HA 0.01 0.14 0.79 -0.75 4.36 4.54 1accA1 GLN 389 HB2 0.00 0.09 0.24 -0.04 2.15 2.44 1accA1 GLN 389 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1accA1 GLN 389 HG2 0.01 0.03 -0.02 -0.04 2.40 2.37 1accA1 GLN 389 HG3 0.00 -0.14 -0.09 -0.04 2.39 2.12 1accA1 GLN 389 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 1accA1 GLN 389 HE22 -0.01 -0.11 -0.02 -0.04 7.69 7.51 1accA1 THR 390 H 0.01 0.21 0.11 -0.55 8.28 8.06 1accA1 THR 390 HA 0.01 0.17 0.63 -0.75 4.39 4.45 1accA1 THR 390 HB 0.01 -0.02 0.12 -0.04 4.32 4.40 1accA1 THR 390 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.14 1accA1 LEU 391 H 0.01 0.66 0.43 -0.55 8.37 8.92 1accA1 LEU 391 HA 0.02 0.18 0.93 -0.75 4.35 4.73 1accA1 LEU 391 HB2 0.02 0.01 -0.05 -0.04 1.64 1.57 1accA1 LEU 391 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1accA1 LEU 391 HG 0.01 0.03 -0.05 -0.04 1.64 1.59 1accA1 LEU 391 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1accA1 LEU 391 HD23 0.02 0.03 -0.06 -0.04 0.89 0.83 1accA1 ALA 392 H 0.02 0.23 0.23 -0.55 8.40 8.34 1accA1 ALA 392 HA 0.02 0.09 0.31 -0.75 4.34 4.01 1accA1 ALA 392 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 1accA1 THR 393 H 0.02 0.28 0.11 -0.55 8.28 8.15 1accA1 THR 393 HA 0.03 0.27 1.05 -0.75 4.39 4.99 1accA1 THR 393 HB 0.02 -0.02 0.15 -0.04 4.32 4.44 1accA1 THR 393 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1accA1 ILE 394 H 0.04 0.67 0.25 -0.55 8.25 8.65 1accA1 ILE 394 HA 0.04 0.13 0.75 -0.75 4.18 4.34 1accA1 ILE 394 HB 0.04 -0.05 0.09 -0.04 1.89 1.94 1accA1 ILE 394 HG12 0.02 0.06 -0.13 -0.04 1.49 1.39 1accA1 ILE 394 HG13 0.02 -0.04 -0.16 -0.04 1.21 0.98 1accA1 ILE 394 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1accA1 ILE 394 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1accA1 LYS 395 H 0.06 0.28 0.22 -0.55 8.42 8.42 1accA1 LYS 395 HA 0.07 0.16 0.79 -0.75 4.32 4.58 1accA1 LYS 395 HB2 0.03 -0.01 0.02 -0.04 1.87 1.88 1accA1 LYS 395 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 1accA1 LYS 395 HG2 0.04 0.00 -0.10 -0.04 1.46 1.36 1accA1 LYS 395 HG3 0.03 0.03 -0.36 -0.04 1.46 1.12 1accA1 LYS 395 HD2 0.02 0.00 -0.04 -0.04 1.69 1.64 1accA1 LYS 395 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1accA1 LYS 395 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1accA1 LYS 395 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1accA1 ALA 396 H 0.02 0.21 0.07 -0.55 8.40 8.15 1accA1 ALA 396 HA 0.03 0.18 0.74 -0.75 4.34 4.54 1accA1 ALA 396 HB3 -0.11 0.00 -0.04 -0.04 1.41 1.22 1accA1 LYS 397 H 0.00 0.17 0.05 -0.55 8.42 8.09 1accA1 LYS 397 HA 0.00 0.10 0.64 -0.75 4.32 4.31 1accA1 LYS 397 HB2 0.01 -0.01 0.10 -0.04 1.87 1.94 1accA1 LYS 397 HB3 0.01 0.10 -0.01 -0.04 1.79 1.85 1accA1 LYS 397 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 1accA1 LYS 397 HG3 0.01 0.02 0.02 -0.04 1.46 1.48 1accA1 LYS 397 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1accA1 LYS 397 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1accA1 LYS 397 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1accA1 LYS 397 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1accA1 GLU 398 H 0.00 0.16 0.18 -0.55 8.60 8.39 1accA1 GLU 398 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1accA1 GLU 398 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1accA1 GLU 398 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1accA1 GLU 398 HG2 0.01 -0.02 0.11 -0.04 2.34 2.39 1accA1 GLU 398 HG3 0.01 0.03 0.13 -0.04 2.34 2.46 1accA1 ASN 399 H 0.01 0.61 0.36 -0.55 8.53 8.97 1accA1 ASN 399 HA 0.03 -0.04 0.45 -0.75 4.76 4.45 1accA1 ASN 399 HB2 0.02 0.14 -0.30 -0.04 2.88 2.70 1accA1 ASN 399 HB3 0.02 0.01 0.22 -0.04 2.79 3.00 1accA1 ASN 399 HD21 0.03 -0.04 0.02 -0.04 7.03 6.99 1accA1 ASN 399 HD22 0.03 0.04 0.07 -0.04 7.74 7.84 1accA1 GLN 400 H 0.01 0.37 -0.42 -0.55 8.47 7.88 1accA1 GLN 400 HA 0.03 0.22 0.83 -0.75 4.36 4.69 1accA1 GLN 400 HB2 0.02 0.01 -0.01 -0.04 2.15 2.13 1accA1 GLN 400 HB3 0.03 -0.06 0.15 -0.04 2.02 2.09 1accA1 GLN 400 HG2 0.02 0.04 -0.08 -0.04 2.40 2.34 1accA1 GLN 400 HG3 0.02 0.21 -0.35 -0.04 2.39 2.22 1accA1 GLN 400 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 1accA1 GLN 400 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1accA1 LEU 401 H 0.03 0.01 -0.09 -0.55 8.37 7.78 1accA1 LEU 401 HA 0.13 0.02 0.43 -0.75 4.35 4.18 1accA1 LEU 401 HB2 0.07 0.10 0.03 -0.04 1.64 1.80 1accA1 LEU 401 HB3 0.14 0.12 0.08 -0.04 1.64 1.94 1accA1 LEU 401 HG -0.03 -0.02 -0.08 -0.04 1.64 1.46 1accA1 LEU 401 HD13 -0.31 -0.01 -0.27 -0.04 0.93 0.30 1accA1 LEU 401 HD23 -0.16 -0.05 -0.20 -0.04 0.89 0.44 1accA1 SER 402 H 0.33 0.10 0.17 -0.55 8.46 8.52 1accA1 SER 402 HA 0.06 0.19 0.71 -0.75 4.49 4.71 1accA1 SER 402 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1accA1 SER 402 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 1accA1 GLN 403 H 0.25 0.24 -0.06 -0.55 8.47 8.36 1accA1 GLN 403 HA 0.06 0.08 0.44 -0.75 4.36 4.18 1accA1 GLN 403 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 1accA1 GLN 403 HB3 -0.03 0.13 -0.02 -0.04 2.02 2.07 1accA1 GLN 403 HG2 -0.28 -0.16 -0.23 -0.04 2.40 1.69 1accA1 GLN 403 HG3 0.03 0.09 -0.27 -0.04 2.39 2.19 1accA1 GLN 403 HE21 -0.10 -0.08 0.16 -0.04 6.97 6.91 1accA1 GLN 403 HE22 -0.01 0.34 0.08 -0.04 7.69 8.06 1accA1 ILE 404 H 0.02 0.10 0.13 -0.55 8.25 7.95 1accA1 ILE 404 HA -0.08 0.19 0.65 -0.75 4.18 4.19 1accA1 ILE 404 HB -0.60 0.16 0.11 -0.04 1.89 1.52 1accA1 ILE 404 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.37 1accA1 ILE 404 HG13 -0.11 -0.03 -0.46 -0.04 1.21 0.57 1accA1 ILE 404 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 1accA1 ILE 404 HD13 -0.15 0.00 -0.11 -0.04 0.88 0.57 1accA1 LEU 405 H -0.17 0.43 0.14 -0.55 8.37 8.23 1accA1 LEU 405 HA 0.06 0.21 0.65 -0.75 4.35 4.52 1accA1 LEU 405 HB2 -0.06 0.01 -0.08 -0.04 1.64 1.47 1accA1 LEU 405 HB3 -0.17 -0.12 0.13 -0.04 1.64 1.44 1accA1 LEU 405 HG -0.14 0.01 -0.23 -0.04 1.64 1.24 1accA1 LEU 405 HD13 0.03 0.02 -0.36 -0.04 0.93 0.57 1accA1 LEU 405 HD23 -0.14 -0.02 -0.17 -0.04 0.89 0.51 1accA1 ALA 406 H -0.04 0.19 -0.18 -0.55 8.40 7.82 1accA1 ALA 406 HA -0.10 0.06 0.54 -0.75 4.34 4.09 1accA1 ALA 406 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.34 1accA1 PRO 407 HA -0.13 -0.06 0.26 -0.51 4.44 3.99 1accA1 PRO 407 HB2 -0.06 0.03 -0.07 -0.04 2.28 2.14 1accA1 PRO 407 HB3 -0.10 0.25 -0.04 -0.04 2.02 2.08 1accA1 PRO 407 HG2 -0.05 0.27 -0.20 -0.04 2.03 2.01 1accA1 PRO 407 HG3 -0.09 -0.12 -0.62 -0.04 2.03 1.16 1accA1 PRO 407 HD2 -0.05 0.20 0.10 -0.04 3.68 3.90 1accA1 PRO 407 HD3 -0.07 -0.05 0.00 -0.04 3.65 3.49 1accA1 ASN 408 H -0.12 0.22 0.19 -0.55 8.53 8.28 1accA1 ASN 408 HA -0.10 -0.01 0.44 -0.75 4.76 4.33 1accA1 ASN 408 HB2 -0.04 -0.01 -0.05 -0.04 2.88 2.74 1accA1 ASN 408 HB3 -0.04 0.14 -0.08 -0.04 2.79 2.78 1accA1 ASN 408 HD21 0.00 -0.06 0.04 -0.04 7.03 6.97 1accA1 ASN 408 HD22 -0.03 0.02 0.09 -0.04 7.74 7.78 1accA1 ASN 409 H -0.17 0.34 -0.02 -0.55 8.53 8.12 1accA1 ASN 409 HA -0.07 0.09 0.68 -0.75 4.76 4.70 1accA1 ASN 409 HB2 -0.04 0.21 -0.53 -0.04 2.88 2.48 1accA1 ASN 409 HB3 -0.03 -0.07 -0.07 -0.04 2.79 2.58 1accA1 ASN 409 HD21 0.03 -0.08 0.05 -0.04 7.03 6.98 1accA1 ASN 409 HD22 0.00 0.09 -0.05 -0.04 7.74 7.74 1accA1 TYR 410 H 0.17 0.09 0.16 -0.55 8.29 8.16 1accA1 TYR 410 HA 0.02 0.31 1.13 -0.75 4.56 5.27 1accA1 TYR 410 HB2 -0.01 -0.17 -0.02 -0.04 3.06 2.81 1accA1 TYR 410 HB3 0.01 0.11 -0.05 -0.04 2.98 3.00 1accA1 TYR 410 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 1accA1 TYR 410 HE2 -0.02 0.00 -0.11 -0.04 6.85 6.69 1accA1 TYR 411 H 0.30 0.49 0.20 -0.55 8.29 8.73 1accA1 TYR 411 HA 0.06 0.05 0.80 -0.75 4.56 4.72 1accA1 TYR 411 HB2 -0.00 0.02 -0.21 -0.04 3.06 2.83 1accA1 TYR 411 HB3 0.12 -0.09 0.11 -0.04 2.98 3.08 1accA1 TYR 411 HD2 0.06 0.06 -0.35 -0.04 7.15 6.89 1accA1 TYR 411 HE2 -0.00 0.08 -0.04 -0.04 6.85 6.85 1accA1 PRO 412 HA -0.51 0.02 0.34 -0.51 4.44 3.78 1accA1 PRO 412 HB2 -0.12 0.26 -0.14 -0.04 2.28 2.24 1accA1 PRO 412 HB3 -0.24 -0.06 0.06 -0.04 2.02 1.74 1accA1 PRO 412 HG2 -0.07 0.25 0.03 -0.04 2.03 2.19 1accA1 PRO 412 HG3 -0.23 -0.08 0.01 -0.04 2.03 1.69 1accA1 PRO 412 HD2 -0.00 0.12 0.26 -0.04 3.68 4.02 1accA1 PRO 412 HD3 0.12 0.10 0.57 -0.04 3.65 4.39 1accA1 SER 413 H -0.12 0.06 0.10 -0.55 8.46 7.95 1accA1 SER 413 HA 0.04 0.07 0.36 -0.75 4.49 4.21 1accA1 SER 413 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 1accA1 SER 413 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1accA1 LYS 414 H -0.02 0.11 0.16 -0.55 8.42 8.12 1accA1 LYS 414 HA -0.16 0.20 0.35 -0.75 4.32 3.95 1accA1 LYS 414 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.80 1accA1 LYS 414 HB3 -0.13 0.03 0.04 -0.04 1.79 1.69 1accA1 LYS 414 HG2 -0.51 -0.05 0.06 -0.04 1.46 0.93 1accA1 LYS 414 HG3 -0.32 0.02 0.02 -0.04 1.46 1.14 1accA1 LYS 414 HD2 -0.29 0.02 0.04 -0.04 1.69 1.42 1accA1 LYS 414 HD3 -0.53 0.06 -0.04 -0.04 1.68 1.12 1accA1 LYS 414 HE2 -0.49 0.01 -0.05 -0.04 2.99 2.42 1accA1 LYS 414 HE3 -1.79 -0.01 -0.05 -0.04 2.99 1.10 1accA1 ASN 415 H -0.04 -0.01 -0.46 -0.55 8.53 7.47 1accA1 ASN 415 HA -0.04 0.18 0.78 -0.75 4.76 4.93 1accA1 ASN 415 HB2 -0.02 -0.00 0.13 -0.04 2.88 2.94 1accA1 ASN 415 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.73 1accA1 ASN 415 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1accA1 ASN 415 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 1accA1 LEU 416 H -0.06 0.57 -0.25 -0.55 8.37 8.08 1accA1 LEU 416 HA -0.04 0.10 0.83 -0.75 4.35 4.48 1accA1 LEU 416 HB2 -0.08 0.13 -0.07 -0.04 1.64 1.59 1accA1 LEU 416 HB3 -0.06 -0.07 0.09 -0.04 1.64 1.56 1accA1 LEU 416 HG -0.05 -0.12 -0.16 -0.04 1.64 1.26 1accA1 LEU 416 HD13 -0.09 -0.04 0.02 -0.04 0.93 0.78 1accA1 LEU 416 HD23 -0.04 0.04 -0.09 -0.04 0.89 0.76 1accA1 ALA 417 H -0.04 0.01 0.10 -0.55 8.40 7.93 1accA1 ALA 417 HA -0.03 0.09 0.29 -0.75 4.34 3.93 1accA1 ALA 417 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1accA1 PRO 418 HA -0.02 0.20 0.67 -0.51 4.44 4.78 1accA1 PRO 418 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.22 1accA1 PRO 418 HB3 -0.04 0.07 0.00 -0.04 2.02 2.01 1accA1 PRO 418 HG2 -0.01 -0.05 -0.06 -0.04 2.03 1.86 1accA1 PRO 418 HG3 -0.03 0.03 -0.02 -0.04 2.03 1.97 1accA1 PRO 418 HD2 -0.02 0.01 0.17 -0.04 3.68 3.79 1accA1 PRO 418 HD3 -0.04 0.23 0.08 -0.04 3.65 3.87 1accA1 ILE 419 H 0.02 0.71 0.35 -0.55 8.25 8.78 1accA1 ILE 419 HA 0.03 0.09 0.80 -0.75 4.18 4.35 1accA1 ILE 419 HB 0.07 0.03 0.12 -0.04 1.89 2.07 1accA1 ILE 419 HG12 0.11 -0.03 -0.01 -0.04 1.49 1.53 1accA1 ILE 419 HG13 0.10 0.05 0.04 -0.04 1.21 1.35 1accA1 ILE 419 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.72 1accA1 ILE 419 HD13 0.38 -0.01 -0.05 -0.04 0.88 1.16 1accA1 ALA 420 H 0.02 0.11 0.15 -0.55 8.40 8.13 1accA1 ALA 420 HA 0.01 0.30 0.75 -0.75 4.34 4.64 1accA1 ALA 420 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1accA1 LEU 421 H 0.01 0.36 0.26 -0.55 8.37 8.46 1accA1 LEU 421 HA 0.02 0.07 0.43 -0.75 4.35 4.12 1accA1 LEU 421 HB2 0.02 -0.08 0.12 -0.04 1.64 1.66 1accA1 LEU 421 HB3 0.02 0.04 0.01 -0.04 1.64 1.67 1accA1 LEU 421 HG 0.00 0.10 0.01 -0.04 1.64 1.72 1accA1 LEU 421 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 1accA1 LEU 421 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.70 1accA1 ASN 422 H 0.02 0.10 -0.23 -0.55 8.53 7.87 1accA1 ASN 422 HA 0.01 0.16 0.71 -0.75 4.76 4.89 1accA1 ASN 422 HB2 0.02 -0.09 0.09 -0.04 2.88 2.86 1accA1 ASN 422 HB3 0.02 0.11 -0.03 -0.04 2.79 2.84 1accA1 ASN 422 HD21 0.02 0.32 -0.14 -0.04 7.03 7.20 1accA1 ASN 422 HD22 0.02 0.35 -0.09 -0.04 7.74 7.97 1accA1 ALA 423 H 0.00 0.15 -0.06 -0.55 8.40 7.95 1accA1 ALA 423 HA 0.01 0.05 0.52 -0.75 4.34 4.17 1accA1 ALA 423 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1accA1 GLN 424 H 0.01 0.13 0.15 -0.55 8.47 8.21 1accA1 GLN 424 HA 0.02 0.12 0.27 -0.75 4.36 4.02 1accA1 GLN 424 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1accA1 GLN 424 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1accA1 GLN 424 HG2 0.02 0.03 -0.08 -0.04 2.40 2.33 1accA1 GLN 424 HG3 0.02 0.03 0.04 -0.04 2.39 2.43 1accA1 GLN 424 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 1accA1 GLN 424 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 1accA1 ASP 425 H -0.00 -0.09 -0.48 -0.55 8.40 7.28 1accA1 ASP 425 HA 0.01 0.08 0.37 -0.75 4.63 4.34 1accA1 ASP 425 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.69 1accA1 ASP 425 HB3 -0.04 -0.15 0.09 -0.04 2.70 2.56 1accA1 ASP 426 H -0.06 -0.03 -0.06 -0.55 8.40 7.71 1accA1 ASP 426 HA -0.33 -0.05 0.41 -0.75 4.63 3.90 1accA1 ASP 426 HB2 -0.08 -0.03 0.12 -0.04 2.71 2.68 1accA1 ASP 426 HB3 -0.06 0.04 0.15 -0.04 2.70 2.79 1accA1 PHE 427 H -0.78 0.15 0.23 -0.55 8.34 7.40 1accA1 PHE 427 HA 0.01 0.18 0.54 -0.75 4.62 4.60 1accA1 PHE 427 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 1accA1 PHE 427 HB3 0.01 0.07 0.12 -0.04 3.06 3.22 1accA1 PHE 427 HD2 0.01 0.07 -0.15 -0.04 7.28 7.17 1accA1 PHE 427 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1accA1 PHE 427 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 1accA1 SER 428 H -0.33 -0.04 -0.31 -0.55 8.46 7.22 1accA1 SER 428 HA 0.12 0.29 0.89 -0.75 4.49 5.04 1accA1 SER 428 HB2 -0.04 -0.06 -0.01 -0.04 3.95 3.81 1accA1 SER 428 HB3 -0.09 -0.01 0.08 -0.04 3.93 3.86 1accA1 SER 429 H 0.00 0.26 -0.43 -0.55 8.46 7.76 1accA1 SER 429 HA -0.00 0.09 0.82 -0.75 4.49 4.64 1accA1 SER 429 HB2 0.01 0.15 0.00 -0.04 3.95 4.07 1accA1 SER 429 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1accA1 THR 430 H 0.02 0.09 0.13 -0.55 8.28 7.97 1accA1 THR 430 HA 0.03 0.09 0.50 -0.75 4.39 4.26 1accA1 THR 430 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 1accA1 THR 430 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1accA1 PRO 431 HA 0.02 0.05 0.47 -0.51 4.44 4.48 1accA1 PRO 431 HB2 0.02 -0.04 -0.08 -0.04 2.28 2.14 1accA1 PRO 431 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 1accA1 PRO 431 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1accA1 PRO 431 HG3 0.03 0.13 0.09 -0.04 2.03 2.25 1accA1 PRO 431 HD2 0.03 0.03 0.21 -0.04 3.68 3.90 1accA1 PRO 431 HD3 0.03 0.15 0.29 -0.04 3.65 4.08 1accA1 ILE 432 H 0.03 0.19 0.19 -0.55 8.25 8.11 1accA1 ILE 432 HA 0.03 0.21 0.85 -0.75 4.18 4.52 1accA1 ILE 432 HB 0.03 0.13 0.29 -0.04 1.89 2.29 1accA1 ILE 432 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 1accA1 ILE 432 HG13 0.02 0.02 -0.12 -0.04 1.21 1.10 1accA1 ILE 432 HG23 0.03 0.07 -0.10 -0.04 0.93 0.88 1accA1 ILE 432 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1accA1 THR 433 H 0.03 0.27 0.20 -0.55 8.28 8.22 1accA1 THR 433 HA 0.03 0.32 1.01 -0.75 4.39 5.01 1accA1 THR 433 HB 0.03 0.04 0.07 -0.04 4.32 4.41 1accA1 THR 433 HG23 0.03 -0.03 -0.18 -0.04 1.22 0.99 1accA1 MET 434 H 0.05 0.55 0.36 -0.55 8.47 8.87 1accA1 MET 434 HA 0.05 0.13 0.91 -0.75 4.52 4.86 1accA1 MET 434 HB2 0.12 -0.01 0.06 -0.04 2.15 2.27 1accA1 MET 434 HB3 0.10 -0.10 -0.03 -0.04 2.03 1.96 1accA1 MET 434 HG2 0.05 0.05 -0.13 -0.04 2.63 2.57 1accA1 MET 434 HG3 0.07 0.04 -0.43 -0.04 2.56 2.20 1accA1 MET 434 HE3 0.21 0.01 -0.19 -0.04 2.10 2.09 1accA1 ASN 435 H 0.06 0.09 0.15 -0.55 8.53 8.28 1accA1 ASN 435 HA 0.07 0.30 0.67 -0.75 4.76 5.04 1accA1 ASN 435 HB2 0.08 0.01 0.23 -0.04 2.88 3.16 1accA1 ASN 435 HB3 0.05 0.11 0.13 -0.04 2.79 3.04 1accA1 ASN 435 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1accA1 ASN 435 HD22 0.04 0.11 0.06 -0.04 7.74 7.90 1accA1 TYR 436 H 0.20 0.26 0.16 -0.55 8.29 8.36 1accA1 TYR 436 HA 0.07 0.14 0.34 -0.75 4.56 4.36 1accA1 TYR 436 HB2 0.02 0.16 -0.02 -0.04 3.06 3.18 1accA1 TYR 436 HB3 0.03 0.02 0.12 -0.04 2.98 3.10 1accA1 TYR 436 HD2 0.03 0.02 -0.22 -0.04 7.15 6.94 1accA1 TYR 436 HE2 0.04 0.11 -0.14 -0.04 6.85 6.83 1accA1 ASN 437 H 0.11 0.11 -0.06 -0.55 8.53 8.14 1accA1 ASN 437 HA -0.17 0.14 0.44 -0.75 4.76 4.41 1accA1 ASN 437 HB2 0.03 -0.03 0.01 -0.04 2.88 2.85 1accA1 ASN 437 HB3 -0.01 0.06 -0.01 -0.04 2.79 2.80 1accA1 ASN 437 HD21 0.12 0.04 0.01 -0.04 7.03 7.16 1accA1 ASN 437 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1accA1 GLN 438 H 0.03 0.05 -0.33 -0.55 8.47 7.68 1accA1 GLN 438 HA -0.01 0.08 0.48 -0.75 4.36 4.16 1accA1 GLN 438 HB2 0.06 0.02 0.09 -0.04 2.15 2.28 1accA1 GLN 438 HB3 0.03 0.09 -0.02 -0.04 2.02 2.09 1accA1 GLN 438 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1accA1 GLN 438 HG3 0.03 -0.10 0.03 -0.04 2.39 2.31 1accA1 GLN 438 HE21 0.02 0.12 0.02 -0.04 6.97 7.09 1accA1 GLN 438 HE22 0.02 -0.02 0.00 -0.04 7.69 7.64 1accA1 PHE 439 H 0.14 0.47 -0.23 -0.55 8.34 8.17 1accA1 PHE 439 HA -0.03 0.06 0.37 -0.75 4.62 4.27 1accA1 PHE 439 HB2 -0.01 0.02 -0.01 -0.04 3.15 3.12 1accA1 PHE 439 HB3 -0.07 0.09 0.00 -0.04 3.06 3.04 1accA1 PHE 439 HD2 -0.03 -0.01 -0.16 -0.04 7.28 7.04 1accA1 PHE 439 HE2 0.01 0.02 -0.10 -0.04 7.38 7.26 1accA1 PHE 439 HZ 0.02 0.06 -0.10 -0.04 7.32 7.25 1accA1 LEU 440 H -0.10 0.29 -0.43 -0.55 8.37 7.58 1accA1 LEU 440 HA -0.20 0.09 0.45 -0.75 4.35 3.94 1accA1 LEU 440 HB2 -0.18 0.12 0.11 -0.04 1.64 1.65 1accA1 LEU 440 HB3 -0.14 -0.02 -0.02 -0.04 1.64 1.42 1accA1 LEU 440 HG -0.61 0.29 0.05 -0.04 1.64 1.33 1accA1 LEU 440 HD13 -0.39 -0.04 -0.04 -0.04 0.93 0.43 1accA1 LEU 440 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 1accA1 GLU 441 H -0.10 0.38 -0.18 -0.55 8.60 8.15 1accA1 GLU 441 HA -0.08 0.05 0.47 -0.75 4.29 3.97 1accA1 GLU 441 HB2 -0.05 0.04 0.13 -0.04 2.09 2.17 1accA1 GLU 441 HB3 -0.05 0.11 0.16 -0.04 1.99 2.16 1accA1 GLU 441 HG2 -0.05 -0.01 -0.13 -0.04 2.34 2.11 1accA1 GLU 441 HG3 -0.05 0.00 0.04 -0.04 2.34 2.30 1accA1 LEU 442 H -0.14 0.60 -0.12 -0.55 8.37 8.17 1accA1 LEU 442 HA -0.09 0.00 0.44 -0.75 4.35 3.95 1accA1 LEU 442 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.58 1accA1 LEU 442 HB3 -0.27 0.13 0.07 -0.04 1.64 1.53 1accA1 LEU 442 HG -0.11 0.02 -0.18 -0.04 1.64 1.32 1accA1 LEU 442 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 1accA1 LEU 442 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 1accA1 GLU 443 H -0.36 0.43 -0.30 -0.55 8.60 7.83 1accA1 GLU 443 HA -0.20 0.08 0.48 -0.75 4.29 3.88 1accA1 GLU 443 HB2 -0.53 -0.01 0.08 -0.04 2.09 1.58 1accA1 GLU 443 HB3 -0.27 0.04 0.14 -0.04 1.99 1.85 1accA1 GLU 443 HG2 -0.09 0.04 -0.32 -0.04 2.34 1.93 1accA1 GLU 443 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 1accA1 LYS 444 H -0.14 0.43 -0.23 -0.55 8.42 7.92 1accA1 LYS 444 HA -0.08 0.02 0.40 -0.75 4.32 3.91 1accA1 LYS 444 HB2 -0.08 0.02 0.12 -0.04 1.87 1.88 1accA1 LYS 444 HB3 -0.08 0.09 0.21 -0.04 1.79 1.96 1accA1 LYS 444 HG2 -0.06 0.01 -0.18 -0.04 1.46 1.18 1accA1 LYS 444 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 1accA1 LYS 444 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1accA1 LYS 444 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.54 1accA1 LYS 444 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 1accA1 LYS 444 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1accA1 THR 445 H -0.08 0.28 -0.25 -0.55 8.28 7.68 1accA1 THR 445 HA -0.05 0.17 0.88 -0.75 4.39 4.63 1accA1 THR 445 HB -0.04 -0.05 0.01 -0.04 4.32 4.20 1accA1 THR 445 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.06 1accA1 LYS 446 H -0.07 0.74 0.11 -0.55 8.42 8.65 1accA1 LYS 446 HA -0.04 0.02 0.30 -0.75 4.32 3.84 1accA1 LYS 446 HB2 -0.01 0.09 -0.12 -0.04 1.87 1.78 1accA1 LYS 446 HB3 0.01 0.00 0.21 -0.04 1.79 1.98 1accA1 LYS 446 HG2 -0.03 -0.10 0.05 -0.04 1.46 1.33 1accA1 LYS 446 HG3 -0.04 0.26 -0.09 -0.04 1.46 1.55 1accA1 LYS 446 HD2 0.07 -0.02 0.02 -0.04 1.69 1.71 1accA1 LYS 446 HD3 0.08 0.01 -0.06 -0.04 1.68 1.67 1accA1 LYS 446 HE2 0.13 0.00 0.10 -0.04 2.99 3.18 1accA1 LYS 446 HE3 0.03 -0.13 0.03 -0.04 2.99 2.88 1accA1 GLN 447 H -0.04 0.11 -0.10 -0.55 8.47 7.89 1accA1 GLN 447 HA -0.01 0.38 1.01 -0.75 4.36 4.98 1accA1 GLN 447 HB2 -0.02 0.20 -0.30 -0.04 2.15 1.99 1accA1 GLN 447 HB3 -0.02 -0.16 -0.07 -0.04 2.02 1.73 1accA1 GLN 447 HG2 -0.01 -0.08 -0.08 -0.04 2.40 2.18 1accA1 GLN 447 HG3 -0.01 0.19 0.04 -0.04 2.39 2.58 1accA1 GLN 447 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.79 1accA1 GLN 447 HE22 -0.02 0.09 -0.06 -0.04 7.69 7.65 1accA1 LEU 448 H -0.01 0.59 0.38 -0.55 8.37 8.79 1accA1 LEU 448 HA -0.01 0.19 0.83 -0.75 4.35 4.61 1accA1 LEU 448 HB2 0.00 -0.04 -0.05 -0.04 1.64 1.51 1accA1 LEU 448 HB3 0.00 0.00 -0.00 -0.04 1.64 1.60 1accA1 LEU 448 HG -0.01 0.03 -0.44 -0.04 1.64 1.18 1accA1 LEU 448 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.69 1accA1 LEU 448 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1accA1 ARG 449 H 0.00 0.58 0.35 -0.55 8.46 8.83 1accA1 ARG 449 HA 0.00 0.28 1.14 -0.75 4.34 5.01 1accA1 ARG 449 HB2 -0.00 0.00 -0.07 -0.04 1.90 1.79 1accA1 ARG 449 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 1accA1 ARG 449 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1accA1 ARG 449 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.56 1accA1 ARG 449 HD2 0.00 -0.04 -0.13 -0.04 3.22 3.01 1accA1 ARG 449 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1accA1 LEU 450 H 0.01 0.71 0.33 -0.55 8.37 8.88 1accA1 LEU 450 HA 0.01 0.29 1.03 -0.75 4.35 4.93 1accA1 LEU 450 HB2 0.03 0.00 0.17 -0.04 1.64 1.81 1accA1 LEU 450 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 1accA1 LEU 450 HG 0.01 -0.01 -0.45 -0.04 1.64 1.14 1accA1 LEU 450 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.66 1accA1 LEU 450 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1accA1 ASP 451 H 0.02 0.57 0.25 -0.55 8.40 8.69 1accA1 ASP 451 HA 0.03 0.22 1.03 -0.75 4.63 5.15 1accA1 ASP 451 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 1accA1 ASP 451 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1accA1 THR 452 H 0.06 0.54 0.18 -0.55 8.28 8.51 1accA1 THR 452 HA 0.07 0.29 1.03 -0.75 4.39 5.02 1accA1 THR 452 HB 0.11 0.01 0.04 -0.04 4.32 4.43 1accA1 THR 452 HG23 0.15 0.08 -0.28 -0.04 1.22 1.12 1accA1 ASP 453 H 0.05 0.54 0.28 -0.55 8.40 8.73 1accA1 ASP 453 HA 0.01 0.12 0.64 -0.75 4.63 4.65 1accA1 ASP 453 HB2 -0.02 -0.09 0.19 -0.04 2.71 2.75 1accA1 ASP 453 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1accA1 GLN 454 H -0.09 0.14 0.12 -0.55 8.47 8.10 1accA1 GLN 454 HA -0.43 0.25 0.75 -0.75 4.36 4.18 1accA1 GLN 454 HB2 -0.17 -0.02 0.16 -0.04 2.15 2.07 1accA1 GLN 454 HB3 -0.35 0.02 0.19 -0.04 2.02 1.84 1accA1 GLN 454 HG2 0.01 0.04 -0.07 -0.04 2.40 2.33 1accA1 GLN 454 HG3 -0.03 -0.09 0.10 -0.04 2.39 2.33 1accA1 GLN 454 HE21 0.01 -0.01 0.07 -0.04 6.97 6.99 1accA1 GLN 454 HE22 -0.02 -0.12 0.08 -0.04 7.69 7.58 1accA1 VAL 455 H -0.14 0.11 -0.47 -0.55 8.24 7.19 1accA1 VAL 455 HA -0.15 0.12 0.85 -0.75 4.13 4.20 1accA1 VAL 455 HB -0.01 -0.08 0.16 -0.04 2.12 2.15 1accA1 VAL 455 HG13 0.01 0.01 -0.02 -0.04 0.97 0.94 1accA1 VAL 455 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.84 1accA1 TYR 456 H -0.14 0.18 0.08 -0.55 8.29 7.86 1accA1 TYR 456 HA 0.01 0.32 0.66 -0.75 4.56 4.79 1accA1 TYR 456 HB2 0.10 -0.04 0.08 -0.04 3.06 3.16 1accA1 TYR 456 HB3 -0.09 -0.05 0.15 -0.04 2.98 2.95 1accA1 TYR 456 HD2 -0.26 0.07 -0.17 -0.04 7.15 6.74 1accA1 TYR 456 HE2 -0.07 0.15 -0.06 -0.04 6.85 6.83 1accA1 GLY 457 H 0.39 0.05 0.13 -0.55 8.43 8.45 1accA1 GLY 457 HA2 0.17 0.31 0.98 -0.51 4.01 4.96 1accA1 GLY 457 HA3 0.18 -0.17 0.42 -0.51 4.01 3.94 1accA1 ASN 458 H 0.13 0.03 0.18 -0.55 8.53 8.32 1accA1 ASN 458 HA -0.04 0.35 0.97 -0.75 4.76 5.28 1accA1 ASN 458 HB2 0.03 -0.16 0.01 -0.04 2.88 2.72 1accA1 ASN 458 HB3 -0.03 0.40 0.12 -0.04 2.79 3.24 1accA1 ASN 458 HD21 -0.00 -0.00 -0.08 -0.04 7.03 6.90 1accA1 ASN 458 HD22 -0.03 0.42 -0.09 -0.04 7.74 8.01 1accA1 ILE 459 H -0.20 0.44 0.17 -0.55 8.25 8.11 1accA1 ILE 459 HA 0.02 0.12 0.68 -0.75 4.18 4.25 1accA1 ILE 459 HB -0.38 -0.02 -0.01 -0.04 1.89 1.44 1accA1 ILE 459 HG12 -2.43 0.07 -0.17 -0.04 1.49 -1.08 1accA1 ILE 459 HG13 -0.77 -0.09 -0.25 -0.04 1.21 0.06 1accA1 ILE 459 HG23 -0.37 0.05 -0.17 -0.04 0.93 0.39 1accA1 ILE 459 HD13 -0.99 0.00 -0.22 -0.04 0.88 -0.37 1accA1 ALA 460 H 0.14 0.19 0.04 -0.55 8.40 8.23 1accA1 ALA 460 HA -0.16 0.10 0.41 -0.75 4.34 3.94 1accA1 ALA 460 HB3 -0.32 -0.00 -0.07 -0.04 1.41 0.97 1accA1 THR 461 H -0.04 0.37 0.29 -0.55 8.28 8.36 1accA1 THR 461 HA 0.17 0.20 0.92 -0.75 4.39 4.93 1accA1 THR 461 HB 0.10 0.06 0.14 -0.04 4.32 4.59 1accA1 THR 461 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.02 1accA1 TYR 462 H 0.25 0.18 0.17 -0.55 8.29 8.33 1accA1 TYR 462 HA -0.06 0.12 0.59 -0.75 4.56 4.46 1accA1 TYR 462 HB2 -0.04 0.13 -0.02 -0.04 3.06 3.08 1accA1 TYR 462 HB3 -0.07 -0.05 0.10 -0.04 2.98 2.91 1accA1 TYR 462 HD2 -0.64 -0.07 -0.35 -0.04 7.15 6.05 1accA1 TYR 462 HE2 -0.76 0.05 -0.23 -0.04 6.85 5.87 1accA1 ASN 463 H -0.68 0.56 0.18 -0.55 8.53 8.05 1accA1 ASN 463 HA -0.15 0.15 0.88 -0.75 4.76 4.89 1accA1 ASN 463 HB2 -0.14 0.07 -0.04 -0.04 2.88 2.73 1accA1 ASN 463 HB3 -0.24 0.02 0.18 -0.04 2.79 2.72 1accA1 ASN 463 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1accA1 ASN 463 HD22 -0.05 0.06 -0.02 -0.04 7.74 7.69 1accA1 PHE 464 H 0.12 0.20 0.11 -0.55 8.34 8.22 1accA1 PHE 464 HA 0.01 0.16 0.48 -0.75 4.62 4.52 1accA1 PHE 464 HB2 0.11 -0.10 0.04 -0.04 3.15 3.16 1accA1 PHE 464 HB3 0.15 0.18 -0.10 -0.04 3.06 3.26 1accA1 PHE 464 HD2 0.26 -0.01 -0.02 -0.04 7.28 7.48 1accA1 PHE 464 HE2 0.37 0.05 -0.08 -0.04 7.38 7.68 1accA1 PHE 464 HZ 0.30 -0.00 -0.02 -0.04 7.32 7.56 1accA1 GLU 465 H 0.04 -0.03 -0.22 -0.55 8.60 7.85 1accA1 GLU 465 HA 0.07 0.13 0.31 -0.75 4.29 4.04 1accA1 GLU 465 HB2 -0.02 -0.13 0.03 -0.04 2.09 1.92 1accA1 GLU 465 HB3 -0.01 0.07 -0.10 -0.04 1.99 1.90 1accA1 GLU 465 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 1accA1 GLU 465 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 1accA1 ASN 466 H -0.08 -0.05 -0.12 -0.55 8.53 7.74 1accA1 ASN 466 HA -0.01 0.30 0.89 -0.75 4.76 5.18 1accA1 ASN 466 HB2 -0.04 0.05 0.05 -0.04 2.88 2.89 1accA1 ASN 466 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.68 1accA1 ASN 466 HD21 -0.07 -0.02 -0.05 -0.04 7.03 6.85 1accA1 ASN 466 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.62 1accA1 GLY 467 H -0.21 0.27 -0.18 -0.55 8.43 7.76 1accA1 GLY 467 HA2 -0.45 0.02 0.29 -0.51 4.01 3.36 1accA1 GLY 467 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 1accA1 ARG 468 H -0.35 0.12 -0.01 -0.55 8.46 7.67 1accA1 ARG 468 HA -0.03 0.19 0.68 -0.75 4.34 4.42 1accA1 ARG 468 HB2 -0.09 -0.11 -0.12 -0.04 1.90 1.54 1accA1 ARG 468 HB3 -0.05 0.03 -0.04 -0.04 1.80 1.70 1accA1 ARG 468 HG2 -0.01 0.02 0.04 -0.04 1.67 1.69 1accA1 ARG 468 HG3 -0.04 0.25 -0.47 -0.04 1.67 1.38 1accA1 ARG 468 HD2 -0.03 -0.09 -0.08 -0.04 3.22 2.97 1accA1 ARG 468 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1accA1 VAL 469 H 0.01 0.20 0.07 -0.55 8.24 7.96 1accA1 VAL 469 HA -0.00 0.26 0.68 -0.75 4.13 4.32 1accA1 VAL 469 HB 0.04 -0.02 0.00 -0.04 2.12 2.10 1accA1 VAL 469 HG13 0.05 -0.04 -0.39 -0.04 0.97 0.54 1accA1 VAL 469 HG23 0.15 0.02 -0.42 -0.04 0.95 0.66 1accA1 ARG 470 H -0.05 0.76 0.23 -0.55 8.46 8.84 1accA1 ARG 470 HA -0.10 0.10 0.66 -0.75 4.34 4.24 1accA1 ARG 470 HB2 -0.07 0.04 -0.44 -0.04 1.90 1.40 1accA1 ARG 470 HB3 -0.07 -0.02 -0.13 -0.04 1.80 1.55 1accA1 ARG 470 HG2 -0.07 -0.15 0.12 -0.04 1.67 1.52 1accA1 ARG 470 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.58 1accA1 ARG 470 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.99 1accA1 ARG 470 HD3 -0.06 0.23 -0.16 -0.04 3.22 3.19 1accA1 VAL 471 H -0.16 0.16 0.08 -0.55 8.24 7.78 1accA1 VAL 471 HA -0.19 0.04 0.39 -0.75 4.13 3.60 1accA1 VAL 471 HB -0.09 0.02 0.07 -0.04 2.12 2.07 1accA1 VAL 471 HG13 -0.04 -0.00 -0.32 -0.04 0.97 0.57 1accA1 VAL 471 HG23 -0.40 0.00 -0.04 -0.04 0.95 0.47 1accA1 ASP 472 H -0.09 0.63 0.36 -0.55 8.40 8.75 1accA1 ASP 472 HA -0.06 0.10 0.77 -0.75 4.63 4.69 1accA1 ASP 472 HB2 -0.06 0.10 0.11 -0.04 2.71 2.82 1accA1 ASP 472 HB3 -0.08 0.13 0.33 -0.04 2.70 3.04 1accA1 THR 473 H -0.04 0.23 0.15 -0.55 8.28 8.08 1accA1 THR 473 HA -0.03 0.09 0.47 -0.75 4.39 4.17 1accA1 THR 473 HB -0.02 0.03 0.08 -0.04 4.32 4.38 1accA1 THR 473 HG23 -0.02 0.02 0.00 -0.04 1.22 1.18 1accA1 GLY 474 H -0.05 -0.01 -0.35 -0.55 8.43 7.47 1accA1 GLY 474 HA2 -0.05 0.17 0.66 -0.51 4.01 4.28 1accA1 GLY 474 HA3 -0.06 0.01 0.23 -0.51 4.01 3.69 1accA1 SER 475 H -0.08 0.25 -0.20 -0.55 8.46 7.89 1accA1 SER 475 HA -0.13 0.19 0.92 -0.75 4.49 4.71 1accA1 SER 475 HB2 -0.16 0.04 0.24 -0.04 3.95 4.03 1accA1 SER 475 HB3 -0.25 0.00 0.01 -0.04 3.93 3.65 1accA1 ASN 476 H -0.13 0.27 0.14 -0.55 8.53 8.26 1accA1 ASN 476 HA -0.09 0.25 1.03 -0.75 4.76 5.19 1accA1 ASN 476 HB2 -0.03 0.10 -0.27 -0.04 2.88 2.64 1accA1 ASN 476 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 1accA1 ASN 476 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 1accA1 ASN 476 HD22 0.02 0.05 -0.12 -0.04 7.74 7.64 1accA1 TRP 477 H 0.10 0.76 0.23 -0.55 7.97 8.51 1accA1 TRP 477 HA 0.07 0.06 0.48 -0.75 4.62 4.48 1accA1 TRP 477 HB2 0.14 0.01 0.07 -0.04 3.23 3.41 1accA1 TRP 477 HB3 0.19 0.05 0.06 -0.04 3.23 3.49 1accA1 TRP 477 HD1 0.18 -0.14 -0.14 -0.04 7.22 7.07 1accA1 TRP 477 HE1 0.16 0.08 -0.04 -0.04 10.20 10.36 1accA1 TRP 477 HE3 0.14 -0.09 0.14 -0.04 7.59 7.73 1accA1 TRP 477 HZ2 0.22 0.02 -0.06 -0.04 7.44 7.58 1accA1 TRP 477 HZ3 0.15 0.09 0.14 -0.04 7.13 7.46 1accA1 TRP 477 HH2 0.22 0.19 -0.01 -0.04 7.19 7.55 1accA1 SER 478 H 0.16 0.13 -0.22 -0.55 8.46 7.98 1accA1 SER 478 HA 0.06 0.12 0.42 -0.75 4.49 4.33 1accA1 SER 478 HB2 0.04 -0.02 0.04 -0.04 3.95 3.96 1accA1 SER 478 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 1accA1 GLU 479 H 0.04 0.33 -0.31 -0.55 8.60 8.12 1accA1 GLU 479 HA 0.01 0.10 0.58 -0.75 4.29 4.22 1accA1 GLU 479 HB2 -0.04 0.10 0.15 -0.04 2.09 2.26 1accA1 GLU 479 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 1accA1 GLU 479 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1accA1 GLU 479 HG3 -0.01 -0.14 -0.01 -0.04 2.34 2.14 1accA1 VAL 480 H 0.09 0.16 -0.16 -0.55 8.24 7.78 1accA1 VAL 480 HA 0.05 0.14 0.60 -0.75 4.13 4.17 1accA1 VAL 480 HB 0.32 0.03 0.24 -0.04 2.12 2.67 1accA1 VAL 480 HG13 0.23 0.04 -0.04 -0.04 0.97 1.16 1accA1 VAL 480 HG23 -0.17 0.01 -0.04 -0.04 0.95 0.70 1accA1 LEU 481 H 0.22 0.56 0.19 -0.55 8.37 8.80 1accA1 LEU 481 HA 0.08 0.01 0.43 -0.75 4.35 4.11 1accA1 LEU 481 HB2 0.06 0.05 0.13 -0.04 1.64 1.84 1accA1 LEU 481 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 1accA1 LEU 481 HG 0.31 0.11 0.13 -0.04 1.64 2.15 1accA1 LEU 481 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.90 1accA1 LEU 481 HD23 0.19 -0.01 0.04 -0.04 0.89 1.08 1accA1 PRO 482 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1accA1 PRO 482 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 1accA1 PRO 482 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1accA1 PRO 482 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 1accA1 PRO 482 HG3 0.01 -0.03 0.05 -0.04 2.03 2.01 1accA1 PRO 482 HD2 0.04 0.19 -0.47 -0.04 3.68 3.40 1accA1 PRO 482 HD3 0.05 0.06 -0.00 -0.04 3.65 3.71 1accA1 GLN 483 H 0.03 0.34 -0.21 -0.55 8.47 8.08 1accA1 GLN 483 HA 0.01 0.02 0.54 -0.75 4.36 4.18 1accA1 GLN 483 HB2 0.04 0.24 0.21 -0.04 2.15 2.60 1accA1 GLN 483 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 1accA1 GLN 483 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 1accA1 GLN 483 HG3 0.01 -0.01 0.07 -0.04 2.39 2.42 1accA1 GLN 483 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.88 1accA1 GLN 483 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.62 1accA1 ILE 484 H 0.02 0.45 -0.03 -0.55 8.25 8.14 1accA1 ILE 484 HA -0.00 0.16 0.33 -0.75 4.18 3.92 1accA1 ILE 484 HB -0.09 0.04 0.11 -0.04 1.89 1.91 1accA1 ILE 484 HG12 0.06 0.18 -0.18 -0.04 1.49 1.50 1accA1 ILE 484 HG13 0.08 0.22 -0.09 -0.04 1.21 1.37 1accA1 ILE 484 HG23 -0.35 -0.02 -0.23 -0.04 0.93 0.28 1accA1 ILE 484 HD13 0.17 -0.07 -0.13 -0.04 0.88 0.80 1accA1 GLN 485 H -0.04 0.54 -0.17 -0.55 8.47 8.25 1accA1 GLN 485 HA -0.05 0.02 0.38 -0.75 4.36 3.95 1accA1 GLN 485 HB2 -0.02 0.08 0.10 -0.04 2.15 2.28 1accA1 GLN 485 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 1accA1 GLN 485 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 1accA1 GLN 485 HG3 -0.09 0.05 0.07 -0.04 2.39 2.38 1accA1 GLN 485 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 1accA1 GLN 485 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1accA1 GLU 486 H -0.01 0.31 -0.35 -0.55 8.60 8.01 1accA1 GLU 486 HA -0.01 0.07 0.72 -0.75 4.29 4.32 1accA1 GLU 486 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 1accA1 GLU 486 HB3 -0.00 0.10 0.19 -0.04 1.99 2.24 1accA1 GLU 486 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.23 1accA1 GLU 486 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.19 1accA1 THR 487 H -0.00 0.36 -0.20 -0.55 8.28 7.89 1accA1 THR 487 HA 0.01 0.15 0.94 -0.75 4.39 4.74 1accA1 THR 487 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1accA1 THR 487 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1accA1 THR 488 H -0.00 0.27 -0.07 -0.55 8.28 7.92 1accA1 THR 488 HA 0.02 0.20 1.13 -0.75 4.39 4.98 1accA1 THR 488 HB 0.02 -0.04 -0.14 -0.04 4.32 4.12 1accA1 THR 488 HG23 0.02 -0.02 -0.34 -0.04 1.22 0.84 1accA1 ALA 489 H 0.02 0.72 0.27 -0.55 8.40 8.87 1accA1 ALA 489 HA 0.04 0.02 0.92 -0.75 4.34 4.57 1accA1 ALA 489 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1accA1 ARG 490 H 0.07 0.72 0.28 -0.55 8.46 8.97 1accA1 ARG 490 HA 0.07 0.30 1.13 -0.75 4.34 5.09 1accA1 ARG 490 HB2 0.07 0.01 0.01 -0.04 1.90 1.96 1accA1 ARG 490 HB3 0.08 0.04 0.22 -0.04 1.80 2.10 1accA1 ARG 490 HG2 0.03 -0.12 -0.31 -0.04 1.67 1.22 1accA1 ARG 490 HG3 0.08 0.09 -0.04 -0.04 1.67 1.76 1accA1 ARG 490 HD2 0.07 -0.04 -0.11 -0.04 3.22 3.10 1accA1 ARG 490 HD3 0.10 0.01 -0.08 -0.04 3.22 3.21 1accA1 ILE 491 H 0.11 0.73 0.35 -0.55 8.25 8.89 1accA1 ILE 491 HA 0.02 0.26 1.00 -0.75 4.18 4.70 1accA1 ILE 491 HB 0.30 0.00 0.04 -0.04 1.89 2.18 1accA1 ILE 491 HG12 0.05 -0.01 -0.13 -0.04 1.49 1.36 1accA1 ILE 491 HG13 0.08 -0.02 -0.58 -0.04 1.21 0.65 1accA1 ILE 491 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.58 1accA1 ILE 491 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 1accA1 ILE 492 H -0.09 0.75 0.40 -0.55 8.25 8.76 1accA1 ILE 492 HA 0.05 0.32 0.92 -0.75 4.18 4.71 1accA1 ILE 492 HB -0.25 -0.09 0.15 -0.04 1.89 1.66 1accA1 ILE 492 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.27 1accA1 ILE 492 HG13 -0.09 -0.06 -0.27 -0.04 1.21 0.74 1accA1 ILE 492 HG23 -0.15 -0.01 -0.26 -0.04 0.93 0.47 1accA1 ILE 492 HD13 -0.49 0.00 -0.12 -0.04 0.88 0.23 1accA1 PHE 493 H -0.03 0.83 0.37 -0.55 8.34 8.95 1accA1 PHE 493 HA -0.43 0.30 1.05 -0.75 4.62 4.80 1accA1 PHE 493 HB2 -1.11 0.01 -0.12 -0.04 3.15 1.89 1accA1 PHE 493 HB3 -1.42 0.10 0.11 -0.04 3.06 1.81 1accA1 PHE 493 HD2 -0.63 0.11 0.00 -0.04 7.28 6.72 1accA1 PHE 493 HE2 -1.71 0.06 -0.09 -0.04 7.38 5.60 1accA1 PHE 493 HZ -1.40 0.07 -0.05 -0.04 7.32 5.89 1accA1 ASN 494 H -0.72 0.39 0.28 -0.55 8.53 7.93 1accA1 ASN 494 HA -0.39 0.49 1.12 -0.75 4.76 5.23 1accA1 ASN 494 HB2 -0.18 0.05 -0.26 -0.04 2.88 2.44 1accA1 ASN 494 HB3 -0.24 0.03 -0.18 -0.04 2.79 2.36 1accA1 ASN 494 HD21 0.07 -0.10 0.03 -0.04 7.03 6.99 1accA1 ASN 494 HD22 -0.09 0.20 -0.03 -0.04 7.74 7.77 1accA1 GLY 495 H -2.77 0.14 -0.02 -0.55 8.43 5.24 1accA1 GLY 495 HA2 -0.16 0.03 0.39 -0.51 4.01 3.76 1accA1 GLY 495 HA3 -0.89 0.07 0.26 -0.51 4.01 2.95 1accA1 LYS 496 H -0.35 0.11 -0.26 -0.55 8.42 7.37 1accA1 LYS 496 HA 0.24 0.12 0.48 -0.75 4.32 4.40 1accA1 LYS 496 HB2 0.14 0.04 0.07 -0.04 1.87 2.08 1accA1 LYS 496 HB3 0.00 -0.05 0.07 -0.04 1.79 1.78 1accA1 LYS 496 HG2 0.07 0.01 -0.22 -0.04 1.46 1.27 1accA1 LYS 496 HG3 0.14 0.01 0.01 -0.04 1.46 1.59 1accA1 LYS 496 HD2 0.11 0.04 -0.01 -0.04 1.69 1.80 1accA1 LYS 496 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.65 1accA1 LYS 496 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 1accA1 LYS 496 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1accA1 ASP 497 H -0.08 0.03 0.00 -0.55 8.40 7.81 1accA1 ASP 497 HA -0.02 0.15 0.46 -0.75 4.63 4.47 1accA1 ASP 497 HB2 -0.01 0.02 0.19 -0.04 2.71 2.86 1accA1 ASP 497 HB3 0.01 0.12 -0.02 -0.04 2.70 2.77 1accA1 LEU 498 H -0.12 0.33 0.07 -0.55 8.37 8.10 1accA1 LEU 498 HA -0.13 0.15 0.42 -0.75 4.35 4.04 1accA1 LEU 498 HB2 -0.18 0.31 0.28 -0.04 1.64 2.02 1accA1 LEU 498 HB3 -0.17 -0.06 0.23 -0.04 1.64 1.61 1accA1 LEU 498 HG -0.64 0.05 -0.02 -0.04 1.64 0.98 1accA1 LEU 498 HD13 -0.22 -0.03 0.03 -0.04 0.93 0.67 1accA1 LEU 498 HD23 -0.11 0.01 -0.15 -0.04 0.89 0.61 1accA1 ASN 499 H -0.08 -0.09 -0.28 -0.55 8.53 7.52 1accA1 ASN 499 HA -0.06 0.15 0.62 -0.75 4.76 4.71 1accA1 ASN 499 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.75 1accA1 ASN 499 HB3 -0.03 0.04 0.05 -0.04 2.79 2.80 1accA1 ASN 499 HD21 0.01 0.06 -0.01 -0.04 7.03 7.04 1accA1 ASN 499 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.64 1accA1 LEU 500 H -0.07 0.18 0.13 -0.55 8.37 8.06 1accA1 LEU 500 HA -0.12 0.08 0.57 -0.75 4.35 4.12 1accA1 LEU 500 HB2 -0.06 0.01 0.01 -0.04 1.64 1.55 1accA1 LEU 500 HB3 -0.07 -0.03 -0.15 -0.04 1.64 1.35 1accA1 LEU 500 HG -0.07 0.02 0.04 -0.04 1.64 1.59 1accA1 LEU 500 HD13 -0.01 0.04 -0.12 -0.04 0.93 0.79 1accA1 LEU 500 HD23 -0.15 0.01 -0.14 -0.04 0.89 0.57 1accA1 VAL 501 H -0.06 0.57 0.28 -0.55 8.24 8.48 1accA1 VAL 501 HA 0.03 0.14 0.94 -0.75 4.13 4.49 1accA1 VAL 501 HB 0.17 0.03 0.25 -0.04 2.12 2.52 1accA1 VAL 501 HG13 0.17 0.03 -0.06 -0.04 0.97 1.07 1accA1 VAL 501 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1accA1 GLU 502 H 0.04 0.20 0.18 -0.55 8.60 8.48 1accA1 GLU 502 HA 0.15 0.23 1.06 -0.75 4.29 4.98 1accA1 GLU 502 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.02 1accA1 GLU 502 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 1accA1 GLU 502 HG2 0.18 0.02 -0.43 -0.04 2.34 2.07 1accA1 GLU 502 HG3 0.11 -0.01 -0.10 -0.04 2.34 2.31 1accA1 ARG 503 H 0.18 0.63 0.41 -0.55 8.46 9.12 1accA1 ARG 503 HA -0.00 0.14 0.78 -0.75 4.34 4.50 1accA1 ARG 503 HB2 -0.35 -0.02 0.02 -0.04 1.90 1.51 1accA1 ARG 503 HB3 -0.28 -0.00 0.01 -0.04 1.80 1.49 1accA1 ARG 503 HG2 -0.33 -0.05 -0.46 -0.04 1.67 0.79 1accA1 ARG 503 HG3 -1.13 0.11 -0.14 -0.04 1.67 0.47 1accA1 ARG 503 HD2 -0.22 -0.02 0.06 -0.04 3.22 3.00 1accA1 ARG 503 HD3 -0.16 0.09 0.21 -0.04 3.22 3.32 1accA1 ARG 504 H 0.15 0.25 0.17 -0.55 8.46 8.47 1accA1 ARG 504 HA 0.07 0.37 1.02 -0.75 4.34 5.04 1accA1 ARG 504 HB2 0.16 -0.06 0.02 -0.04 1.90 1.98 1accA1 ARG 504 HB3 0.01 0.04 -0.10 -0.04 1.80 1.71 1accA1 ARG 504 HG2 0.05 0.06 -0.20 -0.04 1.67 1.53 1accA1 ARG 504 HG3 0.15 -0.05 -0.34 -0.04 1.67 1.38 1accA1 ARG 504 HD2 -0.41 -0.05 -0.19 -0.04 3.22 2.53 1accA1 ARG 504 HD3 -0.13 0.09 -0.26 -0.04 3.22 2.88 1accA1 ILE 505 H 0.03 0.61 0.28 -0.55 8.25 8.62 1accA1 ILE 505 HA 0.00 0.31 1.16 -0.75 4.18 4.90 1accA1 ILE 505 HB 0.00 -0.08 0.05 -0.04 1.89 1.83 1accA1 ILE 505 HG12 -0.07 -0.05 -0.05 -0.04 1.49 1.28 1accA1 ILE 505 HG13 -0.06 0.09 -0.19 -0.04 1.21 1.00 1accA1 ILE 505 HG23 -0.04 0.06 -0.10 -0.04 0.93 0.82 1accA1 ILE 505 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.54 1accA1 ALA 506 H 0.02 0.75 0.27 -0.55 8.40 8.89 1accA1 ALA 506 HA 0.03 0.07 0.45 -0.75 4.34 4.13 1accA1 ALA 506 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 1accA1 ALA 507 H 0.02 0.52 0.36 -0.55 8.40 8.75 1accA1 ALA 507 HA 0.01 0.15 0.56 -0.75 4.34 4.31 1accA1 ALA 507 HB3 0.01 0.03 -0.47 -0.04 1.41 0.94 1accA1 VAL 508 H 0.01 0.21 0.12 -0.55 8.24 8.03 1accA1 VAL 508 HA 0.01 0.08 0.40 -0.75 4.13 3.87 1accA1 VAL 508 HB 0.01 0.02 -0.03 -0.04 2.12 2.08 1accA1 VAL 508 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 1accA1 VAL 508 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 1accA1 ASN 509 H 0.01 0.17 0.15 -0.55 8.53 8.31 1accA1 ASN 509 HA -0.00 0.15 0.88 -0.75 4.76 5.04 1accA1 ASN 509 HB2 0.00 0.09 0.17 -0.04 2.88 3.11 1accA1 ASN 509 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 1accA1 ASN 509 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 1accA1 ASN 509 HD22 -0.00 0.10 0.05 -0.04 7.74 7.84 1accA1 PRO 510 HA -0.00 0.07 0.29 -0.51 4.44 4.29 1accA1 PRO 510 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1accA1 PRO 510 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1accA1 PRO 510 HG2 -0.01 -0.11 0.04 -0.04 2.03 1.90 1accA1 PRO 510 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 1accA1 PRO 510 HD2 -0.00 0.10 0.30 -0.04 3.68 4.03 1accA1 PRO 510 HD3 -0.00 0.21 0.25 -0.04 3.65 4.06 1accA1 SER 511 H -0.01 0.04 -0.50 -0.55 8.46 7.46 1accA1 SER 511 HA -0.01 0.05 0.13 -0.75 4.49 3.91 1accA1 SER 511 HB2 -0.01 -0.03 -0.00 -0.04 3.95 3.87 1accA1 SER 511 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 1accA1 THR 516 HA 0.01 0.01 0.11 -0.75 4.39 3.77 1accA1 THR 516 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 1accA1 THR 516 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1accA1 THR 517 H 0.02 0.16 0.10 -0.55 8.28 8.01 1accA1 THR 517 HA 0.02 0.16 0.67 -0.75 4.39 4.49 1accA1 THR 517 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 1accA1 THR 517 HG23 0.02 0.00 0.07 -0.04 1.22 1.27 1accA1 LYS 518 H 0.02 0.02 0.06 -0.55 8.42 7.97 1accA1 LYS 518 HA 0.04 0.04 0.40 -0.75 4.32 4.05 1accA1 LYS 518 HB2 0.02 -0.07 -0.03 -0.04 1.87 1.75 1accA1 LYS 518 HB3 0.03 0.15 -0.12 -0.04 1.79 1.81 1accA1 LYS 518 HG2 0.04 -0.13 -0.02 -0.04 1.46 1.31 1accA1 LYS 518 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 1accA1 LYS 518 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1accA1 LYS 518 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 1accA1 LYS 518 HE2 0.02 -0.12 -0.06 -0.04 2.99 2.79 1accA1 LYS 518 HE3 0.03 -0.07 -0.36 -0.04 2.99 2.55 1accA1 PRO 519 HA 0.03 0.06 0.35 -0.51 4.44 4.37 1accA1 PRO 519 HB2 0.04 0.01 -0.10 -0.04 2.28 2.19 1accA1 PRO 519 HB3 0.03 0.05 0.00 -0.04 2.02 2.06 1accA1 PRO 519 HG2 0.07 0.09 -0.37 -0.04 2.03 1.77 1accA1 PRO 519 HG3 0.06 0.18 -0.26 -0.04 2.03 1.97 1accA1 PRO 519 HD2 0.05 0.07 0.01 -0.04 3.68 3.77 1accA1 PRO 519 HD3 0.05 0.04 -0.09 -0.04 3.65 3.61 1accA1 ASP 520 H 0.01 0.10 0.14 -0.55 8.40 8.10 1accA1 ASP 520 HA 0.01 0.09 0.65 -0.75 4.63 4.61 1accA1 ASP 520 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1accA1 ASP 520 HB3 -0.00 -0.03 -0.07 -0.04 2.70 2.55 1accA1 MET 521 H -0.00 0.21 0.17 -0.55 8.47 8.30 1accA1 MET 521 HA -0.01 0.13 0.89 -0.75 4.52 4.77 1accA1 MET 521 HB2 -0.00 0.20 -0.14 -0.04 2.15 2.16 1accA1 MET 521 HB3 -0.00 -0.05 0.13 -0.04 2.03 2.07 1accA1 MET 521 HG2 -0.01 0.08 -0.10 -0.04 2.63 2.55 1accA1 MET 521 HG3 -0.01 -0.04 -0.25 -0.04 2.56 2.22 1accA1 MET 521 HE3 -0.04 0.06 -0.06 -0.04 2.10 2.02 1accA1 THR 522 H -0.02 0.12 0.13 -0.55 8.28 7.96 1accA1 THR 522 HA -0.02 0.41 0.93 -0.75 4.39 4.96 1accA1 THR 522 HB -0.02 0.04 0.13 -0.04 4.32 4.43 1accA1 THR 522 HG23 -0.02 0.07 -0.12 -0.04 1.22 1.11 1accA1 LEU 523 H -0.02 0.60 0.26 -0.55 8.37 8.66 1accA1 LEU 523 HA 0.01 0.08 0.43 -0.75 4.35 4.12 1accA1 LEU 523 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 1accA1 LEU 523 HB3 -0.01 0.05 0.16 -0.04 1.64 1.80 1accA1 LEU 523 HG 0.13 -0.03 -0.18 -0.04 1.64 1.52 1accA1 LEU 523 HD13 0.12 -0.00 -0.05 -0.04 0.93 0.96 1accA1 LEU 523 HD23 0.19 0.00 -0.08 -0.04 0.89 0.96 1accA1 LYS 524 H -0.02 0.40 -0.08 -0.55 8.42 8.16 1accA1 LYS 524 HA -0.06 0.07 0.32 -0.75 4.32 3.90 1accA1 LYS 524 HB2 -0.01 -0.07 -0.23 -0.04 1.87 1.51 1accA1 LYS 524 HB3 -0.02 0.02 -0.09 -0.04 1.79 1.66 1accA1 LYS 524 HG2 -0.01 0.00 -0.20 -0.04 1.46 1.21 1accA1 LYS 524 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 1accA1 LYS 524 HD2 -0.00 0.02 -0.14 -0.04 1.69 1.53 1accA1 LYS 524 HD3 0.02 0.03 -0.17 -0.04 1.68 1.51 1accA1 LYS 524 HE2 0.02 -0.08 -0.06 -0.04 2.99 2.83 1accA1 LYS 524 HE3 0.02 0.06 -0.04 -0.04 2.99 2.98 1accA1 GLU 525 H -0.03 0.10 -0.27 -0.55 8.60 7.85 1accA1 GLU 525 HA -0.04 0.08 0.45 -0.75 4.29 4.03 1accA1 GLU 525 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.08 1accA1 GLU 525 HB3 -0.05 0.07 0.03 -0.04 1.99 2.00 1accA1 GLU 525 HG2 -0.05 0.08 0.02 -0.04 2.34 2.35 1accA1 GLU 525 HG3 -0.07 0.01 -0.02 -0.04 2.34 2.22 1accA1 ALA 526 H -0.04 0.43 -0.28 -0.55 8.40 7.97 1accA1 ALA 526 HA -0.08 0.07 0.40 -0.75 4.34 3.99 1accA1 ALA 526 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1accA1 LEU 527 H -0.09 0.50 -0.22 -0.55 8.37 8.01 1accA1 LEU 527 HA -0.04 0.01 0.31 -0.75 4.35 3.88 1accA1 LEU 527 HB2 -0.29 0.15 0.12 -0.04 1.64 1.58 1accA1 LEU 527 HB3 -0.89 -0.07 -0.10 -0.04 1.64 0.54 1accA1 LEU 527 HG -0.99 -0.04 -0.05 -0.04 1.64 0.52 1accA1 LEU 527 HD13 -0.14 0.09 -0.06 -0.04 0.93 0.78 1accA1 LEU 527 HD23 -0.39 -0.02 -0.12 -0.04 0.89 0.31 1accA1 LYS 528 H -0.04 0.30 -0.48 -0.55 8.42 7.64 1accA1 LYS 528 HA 0.13 0.05 0.55 -0.75 4.32 4.30 1accA1 LYS 528 HB2 -0.01 0.07 0.19 -0.04 1.87 2.07 1accA1 LYS 528 HB3 0.02 0.02 0.02 -0.04 1.79 1.82 1accA1 LYS 528 HG2 0.09 0.04 -0.22 -0.04 1.46 1.32 1accA1 LYS 528 HG3 0.01 0.26 -0.03 -0.04 1.46 1.66 1accA1 LYS 528 HD2 0.02 -0.11 -0.18 -0.04 1.69 1.39 1accA1 LYS 528 HD3 -0.00 -0.04 -0.11 -0.04 1.68 1.49 1accA1 LYS 528 HE2 0.01 0.08 -0.03 -0.04 2.99 3.01 1accA1 LYS 528 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 1accA1 ILE 529 H -0.07 0.62 0.09 -0.55 8.25 8.34 1accA1 ILE 529 HA -0.04 0.09 0.45 -0.75 4.18 3.92 1accA1 ILE 529 HB -0.34 0.01 0.08 -0.04 1.89 1.60 1accA1 ILE 529 HG12 -0.16 0.13 0.16 -0.04 1.49 1.57 1accA1 ILE 529 HG13 -0.22 0.04 -0.16 -0.04 1.21 0.83 1accA1 ILE 529 HG23 -0.15 0.02 0.05 -0.04 0.93 0.80 1accA1 ILE 529 HD13 -0.48 -0.03 -0.08 -0.04 0.88 0.25 1accA1 ALA 530 H -0.09 0.57 -0.12 -0.55 8.40 8.21 1accA1 ALA 530 HA -0.21 0.16 0.72 -0.75 4.34 4.25 1accA1 ALA 530 HB3 -0.34 -0.01 -0.05 -0.04 1.41 0.97 1accA1 PHE 531 H 0.09 0.27 -0.10 -0.55 8.34 8.04 1accA1 PHE 531 HA 0.07 0.24 0.98 -0.75 4.62 5.16 1accA1 PHE 531 HB2 0.09 0.08 0.05 -0.04 3.15 3.33 1accA1 PHE 531 HB3 -0.01 -0.09 0.05 -0.04 3.06 2.98 1accA1 PHE 531 HD2 -0.04 -0.02 -0.06 -0.04 7.28 7.13 1accA1 PHE 531 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 1accA1 PHE 531 HZ 0.00 0.24 -0.03 -0.04 7.32 7.50 1accA1 GLY 532 H 0.16 0.32 -0.02 -0.55 8.43 8.33 1accA1 GLY 532 HA2 0.11 0.15 0.38 -0.51 4.01 4.14 1accA1 GLY 532 HA3 0.14 0.02 0.40 -0.51 4.01 4.05 1accA1 PHE 533 H 0.47 0.27 0.02 -0.55 8.34 8.55 1accA1 PHE 533 HA 0.13 0.03 0.69 -0.75 4.62 4.71 1accA1 PHE 533 HB2 0.02 -0.03 -0.34 -0.04 3.15 2.76 1accA1 PHE 533 HB3 0.04 -0.05 -0.13 -0.04 3.06 2.89 1accA1 PHE 533 HD2 0.00 0.04 -0.28 -0.04 7.28 7.00 1accA1 PHE 533 HE2 -0.89 -0.01 -0.13 -0.04 7.38 6.31 1accA1 PHE 533 HZ -1.56 -0.04 -0.10 -0.04 7.32 5.58 1accA1 ASN 534 H 0.17 0.61 0.42 -0.55 8.53 9.18 1accA1 ASN 534 HA 0.09 0.15 0.67 -0.75 4.76 4.93 1accA1 ASN 534 HB2 0.04 -0.07 0.04 -0.04 2.88 2.85 1accA1 ASN 534 HB3 0.05 0.19 -0.27 -0.04 2.79 2.71 1accA1 ASN 534 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.87 1accA1 ASN 534 HD22 0.01 0.06 -0.06 -0.04 7.74 7.71 1accA1 GLU 535 H 0.05 0.23 -0.04 -0.55 8.60 8.29 1accA1 GLU 535 HA 0.07 0.54 0.72 -0.75 4.29 4.86 1accA1 GLU 535 HB2 0.04 -0.16 0.02 -0.04 2.09 1.95 1accA1 GLU 535 HB3 0.06 0.02 -0.70 -0.04 1.99 1.33 1accA1 GLU 535 HG2 0.07 0.01 -0.38 -0.04 2.34 1.99 1accA1 GLU 535 HG3 0.05 0.04 -0.05 -0.04 2.34 2.33 1accA1 PRO 536 HA 0.03 0.12 0.41 -0.51 4.44 4.48 1accA1 PRO 536 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 1accA1 PRO 536 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1accA1 PRO 536 HG2 0.02 0.03 -0.01 -0.04 2.03 2.02 1accA1 PRO 536 HG3 0.02 0.07 -0.01 -0.04 2.03 2.06 1accA1 PRO 536 HD2 0.05 0.19 0.05 -0.04 3.68 3.93 1accA1 PRO 536 HD3 0.05 0.07 -0.39 -0.04 3.65 3.33 1accA1 ASN 537 H 0.04 0.01 -0.36 -0.55 8.53 7.66 1accA1 ASN 537 HA 0.02 0.27 0.82 -0.75 4.76 5.12 1accA1 ASN 537 HB2 0.03 -0.06 0.01 -0.04 2.88 2.81 1accA1 ASN 537 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 1accA1 ASN 537 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1accA1 ASN 537 HD22 0.02 0.02 0.10 -0.04 7.74 7.84 1accA1 GLY 538 H 0.04 0.47 -0.26 -0.55 8.43 8.13 1accA1 GLY 538 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 1accA1 GLY 538 HA3 0.03 0.18 0.57 -0.51 4.01 4.28 1accA1 ASN 539 H 0.04 -0.08 -0.53 -0.55 8.53 7.42 1accA1 ASN 539 HA 0.06 0.15 0.70 -0.75 4.76 4.91 1accA1 ASN 539 HB2 0.05 -0.07 0.03 -0.04 2.88 2.85 1accA1 ASN 539 HB3 0.06 0.02 -0.03 -0.04 2.79 2.80 1accA1 ASN 539 HD21 0.03 0.03 -0.07 -0.04 7.03 6.98 1accA1 ASN 539 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 1accA1 LEU 540 H 0.10 0.15 0.14 -0.55 8.37 8.21 1accA1 LEU 540 HA 0.14 0.27 0.48 -0.75 4.35 4.48 1accA1 LEU 540 HB2 0.10 0.02 0.05 -0.04 1.64 1.77 1accA1 LEU 540 HB3 0.17 -0.10 0.09 -0.04 1.64 1.76 1accA1 LEU 540 HG 0.35 0.02 -0.23 -0.04 1.64 1.74 1accA1 LEU 540 HD13 0.13 0.04 -0.23 -0.04 0.93 0.83 1accA1 LEU 540 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1accA1 GLN 541 H 0.22 0.70 0.44 -0.55 8.47 9.29 1accA1 GLN 541 HA 0.29 0.12 0.69 -0.75 4.36 4.70 1accA1 GLN 541 HB2 0.10 -0.03 -0.40 -0.04 2.15 1.78 1accA1 GLN 541 HB3 0.11 0.00 -0.45 -0.04 2.02 1.65 1accA1 GLN 541 HG2 0.08 0.17 -0.04 -0.04 2.40 2.56 1accA1 GLN 541 HG3 0.05 -0.07 -0.15 -0.04 2.39 2.19 1accA1 GLN 541 HE21 0.02 0.04 -0.08 -0.04 6.97 6.92 1accA1 GLN 541 HE22 0.05 0.04 -0.20 -0.04 7.69 7.54 1accA1 TYR 542 H 0.18 0.69 0.12 -0.55 8.29 8.73 1accA1 TYR 542 HA -0.54 0.18 0.84 -0.75 4.56 4.29 1accA1 TYR 542 HB2 -2.38 -0.01 -0.03 -0.04 3.06 0.59 1accA1 TYR 542 HB3 -0.24 -0.00 0.13 -0.04 2.98 2.83 1accA1 TYR 542 HD2 -0.35 0.00 -0.13 -0.04 7.15 6.63 1accA1 TYR 542 HE2 0.04 0.21 -0.18 -0.04 6.85 6.88 1accA1 GLN 543 H -0.35 0.25 0.03 -0.55 8.47 7.85 1accA1 GLN 543 HA -0.20 0.05 0.34 -0.75 4.36 3.79 1accA1 GLN 543 HB2 -0.58 0.10 -0.32 -0.04 2.15 1.31 1accA1 GLN 543 HB3 -0.18 0.00 0.26 -0.04 2.02 2.06 1accA1 GLN 543 HG2 -0.24 0.00 0.06 -0.04 2.40 2.18 1accA1 GLN 543 HG3 -0.61 0.02 0.01 -0.04 2.39 1.77 1accA1 GLN 543 HE21 -0.07 0.01 0.00 -0.04 6.97 6.87 1accA1 GLN 543 HE22 -0.19 0.03 0.01 -0.04 7.69 7.50 1accA1 GLY 544 H -0.04 0.09 -0.20 -0.55 8.43 7.74 1accA1 GLY 544 HA2 0.00 -0.02 0.26 -0.51 4.01 3.75 1accA1 GLY 544 HA3 -0.01 0.16 0.49 -0.51 4.01 4.14 1accA1 LYS 545 H 0.06 0.32 -0.78 -0.55 8.42 7.47 1accA1 LYS 545 HA 0.06 0.10 0.84 -0.75 4.32 4.57 1accA1 LYS 545 HB2 0.31 0.24 0.13 -0.04 1.87 2.52 1accA1 LYS 545 HB3 0.13 -0.01 -0.05 -0.04 1.79 1.82 1accA1 LYS 545 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.40 1accA1 LYS 545 HG3 0.08 0.12 -0.08 -0.04 1.46 1.54 1accA1 LYS 545 HD2 0.13 0.02 0.02 -0.04 1.69 1.82 1accA1 LYS 545 HD3 0.36 0.04 0.02 -0.04 1.68 2.05 1accA1 LYS 545 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1accA1 LYS 545 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1accA1 ASP 546 H 0.05 0.15 0.12 -0.55 8.40 8.18 1accA1 ASP 546 HA 0.15 0.19 0.40 -0.75 4.63 4.62 1accA1 ASP 546 HB2 0.04 0.09 0.11 -0.04 2.71 2.91 1accA1 ASP 546 HB3 0.02 -0.07 0.06 -0.04 2.70 2.67 1accA1 ILE 547 H 0.24 0.51 0.28 -0.55 8.25 8.73 1accA1 ILE 547 HA 0.68 0.10 0.37 -0.75 4.18 4.58 1accA1 ILE 547 HB 0.35 0.08 -0.02 -0.04 1.89 2.26 1accA1 ILE 547 HG12 0.34 -0.03 -0.05 -0.04 1.49 1.71 1accA1 ILE 547 HG13 0.71 0.01 -0.06 -0.04 1.21 1.83 1accA1 ILE 547 HG23 0.25 -0.00 0.00 -0.04 0.93 1.14 1accA1 ILE 547 HD13 0.32 0.01 -0.06 -0.04 0.88 1.10 1accA1 THR 548 H 0.03 0.04 -0.31 -0.55 8.28 7.49 1accA1 THR 548 HA -0.69 0.18 0.55 -0.75 4.39 3.68 1accA1 THR 548 HB -0.33 0.04 0.07 -0.04 4.32 4.05 1accA1 THR 548 HG23 -0.67 -0.01 0.00 -0.04 1.22 0.50 1accA1 GLU 549 H -0.01 0.46 -0.45 -0.55 8.60 8.06 1accA1 GLU 549 HA -0.14 0.07 0.50 -0.75 4.29 3.96 1accA1 GLU 549 HB2 -0.47 0.21 0.00 -0.04 2.09 1.80 1accA1 GLU 549 HB3 -0.35 -0.08 0.13 -0.04 1.99 1.65 1accA1 GLU 549 HG2 -0.10 0.00 -0.02 -0.04 2.34 2.17 1accA1 GLU 549 HG3 -0.07 -0.09 -0.00 -0.04 2.34 2.14 1accA1 PHE 550 H 0.24 0.33 -0.58 -0.55 8.34 7.78 1accA1 PHE 550 HA 0.14 0.15 0.98 -0.75 4.62 5.13 1accA1 PHE 550 HB2 0.25 0.09 -0.02 -0.04 3.15 3.43 1accA1 PHE 550 HB3 0.09 0.01 -0.15 -0.04 3.06 2.97 1accA1 PHE 550 HD2 0.21 -0.03 -0.28 -0.04 7.28 7.14 1accA1 PHE 550 HE2 0.13 0.01 -0.12 -0.04 7.38 7.35 1accA1 PHE 550 HZ 0.27 0.09 -0.04 -0.04 7.32 7.59 1accA1 ASP 551 H 0.21 0.56 0.25 -0.55 8.40 8.87 1accA1 ASP 551 HA 0.36 0.10 0.66 -0.75 4.63 4.99 1accA1 ASP 551 HB2 0.15 0.01 0.05 -0.04 2.71 2.87 1accA1 ASP 551 HB3 0.09 -0.00 0.06 -0.04 2.70 2.81 1accA1 PHE 552 H 0.26 0.17 0.20 -0.55 8.34 8.42 1accA1 PHE 552 HA -0.24 0.28 1.00 -0.75 4.62 4.91 1accA1 PHE 552 HB2 -0.13 -0.07 0.13 -0.04 3.15 3.04 1accA1 PHE 552 HB3 -0.48 0.01 -0.05 -0.04 3.06 2.50 1accA1 PHE 552 HD2 -0.02 -0.01 -0.17 -0.04 7.28 7.03 1accA1 PHE 552 HE2 0.08 0.07 -0.11 -0.04 7.38 7.38 1accA1 PHE 552 HZ -0.09 -0.03 -0.11 -0.04 7.32 7.05 1accA1 ASN 553 H -0.46 0.71 0.35 -0.55 8.53 8.59 1accA1 ASN 553 HA -0.22 0.15 0.93 -0.75 4.76 4.86 1accA1 ASN 553 HB2 -0.17 0.02 -0.07 -0.04 2.88 2.63 1accA1 ASN 553 HB3 -0.14 -0.09 -0.01 -0.04 2.79 2.51 1accA1 ASN 553 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1accA1 ASN 553 HD22 -0.04 -0.08 -0.22 -0.04 7.74 7.37 1accA1 PHE 554 H 0.04 0.23 0.23 -0.55 8.34 8.30 1accA1 PHE 554 HA 0.02 0.39 1.10 -0.75 4.62 5.38 1accA1 PHE 554 HB2 0.03 -0.01 0.01 -0.04 3.15 3.14 1accA1 PHE 554 HB3 0.04 -0.07 0.09 -0.04 3.06 3.08 1accA1 PHE 554 HD2 0.04 0.04 -0.05 -0.04 7.28 7.27 1accA1 PHE 554 HE2 0.07 0.02 -0.11 -0.04 7.38 7.31 1accA1 PHE 554 HZ 0.06 -0.02 -0.11 -0.04 7.32 7.21 1accA1 ASP 555 H 0.20 0.26 0.27 -0.55 8.40 8.58 1accA1 ASP 555 HA -0.02 0.28 0.63 -0.75 4.63 4.75 1accA1 ASP 555 HB2 -0.24 -0.04 0.13 -0.04 2.71 2.52 1accA1 ASP 555 HB3 -0.05 0.17 -0.04 -0.04 2.70 2.74 1accA1 GLN 556 H 0.02 0.22 0.15 -0.55 8.47 8.31 1accA1 GLN 556 HA 0.07 0.11 0.33 -0.75 4.36 4.12 1accA1 GLN 556 HB2 0.12 -0.04 0.14 -0.04 2.15 2.34 1accA1 GLN 556 HB3 0.07 0.04 0.01 -0.04 2.02 2.09 1accA1 GLN 556 HG2 0.03 0.06 0.05 -0.04 2.40 2.49 1accA1 GLN 556 HG3 0.01 0.01 0.11 -0.04 2.39 2.48 1accA1 GLN 556 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1accA1 GLN 556 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1accA1 GLN 557 H 0.21 0.13 -0.06 -0.55 8.47 8.20 1accA1 GLN 557 HA 0.06 0.09 0.49 -0.75 4.36 4.25 1accA1 GLN 557 HB2 0.16 -0.01 0.12 -0.04 2.15 2.38 1accA1 GLN 557 HB3 0.06 0.10 -0.08 -0.04 2.02 2.06 1accA1 GLN 557 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 1accA1 GLN 557 HG3 0.07 -0.03 0.04 -0.04 2.39 2.43 1accA1 GLN 557 HE21 -0.04 0.04 0.00 -0.04 6.97 6.94 1accA1 GLN 557 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1accA1 THR 558 H 0.14 0.09 -0.14 -0.55 8.28 7.83 1accA1 THR 558 HA -0.00 0.10 0.46 -0.75 4.39 4.20 1accA1 THR 558 HB 0.19 0.02 0.19 -0.04 4.32 4.68 1accA1 THR 558 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 1accA1 SER 559 H 0.08 0.60 -0.26 -0.55 8.46 8.34 1accA1 SER 559 HA -0.14 -0.01 0.39 -0.75 4.49 3.98 1accA1 SER 559 HB2 0.15 0.10 -0.06 -0.04 3.95 4.10 1accA1 SER 559 HB3 0.06 0.13 0.11 -0.04 3.93 4.19 1accA1 GLN 560 H 0.01 0.51 -0.07 -0.55 8.47 8.36 1accA1 GLN 560 HA -0.02 0.02 0.45 -0.75 4.36 4.05 1accA1 GLN 560 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 1accA1 GLN 560 HB3 0.00 0.10 0.15 -0.04 2.02 2.22 1accA1 GLN 560 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 1accA1 GLN 560 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.38 1accA1 GLN 560 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1accA1 GLN 560 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1accA1 ASN 561 H -0.04 0.49 -0.20 -0.55 8.53 8.23 1accA1 ASN 561 HA -0.05 0.01 0.39 -0.75 4.76 4.36 1accA1 ASN 561 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1accA1 ASN 561 HB3 -0.08 0.10 0.24 -0.04 2.79 3.00 1accA1 ASN 561 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.97 1accA1 ASN 561 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1accA1 ILE 562 H -0.21 0.74 -0.01 -0.55 8.25 8.22 1accA1 ILE 562 HA -0.18 0.01 0.44 -0.75 4.18 3.70 1accA1 ILE 562 HB -0.50 0.09 0.13 -0.04 1.89 1.58 1accA1 ILE 562 HG12 -0.48 0.30 0.12 -0.04 1.49 1.39 1accA1 ILE 562 HG13 -1.45 -0.07 -0.05 -0.04 1.21 -0.40 1accA1 ILE 562 HG23 -0.32 -0.03 -0.13 -0.04 0.93 0.41 1accA1 ILE 562 HD13 -0.23 -0.02 -0.03 -0.04 0.88 0.56 1accA1 LYS 563 H -0.12 0.68 -0.12 -0.55 8.42 8.31 1accA1 LYS 563 HA -0.06 -0.02 0.41 -0.75 4.32 3.90 1accA1 LYS 563 HB2 -0.04 0.06 0.13 -0.04 1.87 1.98 1accA1 LYS 563 HB3 -0.04 0.09 0.17 -0.04 1.79 1.98 1accA1 LYS 563 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.31 1accA1 LYS 563 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.43 1accA1 LYS 563 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1accA1 LYS 563 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1accA1 LYS 563 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1accA1 LYS 563 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1accA1 ASN 564 H -0.06 0.58 -0.23 -0.55 8.53 8.27 1accA1 ASN 564 HA -0.03 -0.01 0.48 -0.75 4.76 4.44 1accA1 ASN 564 HB2 -0.04 0.17 0.18 -0.04 2.88 3.15 1accA1 ASN 564 HB3 -0.03 -0.07 0.04 -0.04 2.79 2.69 1accA1 ASN 564 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 1accA1 ASN 564 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1accA1 GLN 565 H -0.07 0.51 -0.04 -0.55 8.47 8.34 1accA1 GLN 565 HA -0.04 0.01 0.44 -0.75 4.36 4.01 1accA1 GLN 565 HB2 -0.08 0.09 0.19 -0.04 2.15 2.30 1accA1 GLN 565 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.96 1accA1 GLN 565 HG2 -0.04 -0.04 0.08 -0.04 2.40 2.35 1accA1 GLN 565 HG3 -0.07 0.29 0.09 -0.04 2.39 2.66 1accA1 GLN 565 HE21 -0.06 0.41 0.09 -0.04 6.97 7.37 1accA1 GLN 565 HE22 -0.07 -0.05 -0.12 -0.04 7.69 7.41 1accA1 LEU 566 H -0.06 0.55 -0.22 -0.55 8.37 8.08 1accA1 LEU 566 HA -0.04 -0.04 0.38 -0.75 4.35 3.89 1accA1 LEU 566 HB2 -0.05 0.19 0.13 -0.04 1.64 1.87 1accA1 LEU 566 HB3 -0.04 0.24 -0.04 -0.04 1.64 1.76 1accA1 LEU 566 HG -0.09 0.14 -0.05 -0.04 1.64 1.60 1accA1 LEU 566 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.62 1accA1 LEU 566 HD23 -0.07 -0.05 -0.27 -0.04 0.89 0.46 1accA1 ALA 567 H -0.03 0.41 -0.17 -0.55 8.40 8.05 1accA1 ALA 567 HA -0.02 0.00 0.43 -0.75 4.34 4.00 1accA1 ALA 567 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 1accA1 GLU 568 H -0.02 0.48 -0.07 -0.55 8.60 8.44 1accA1 GLU 568 HA -0.01 -0.00 0.43 -0.75 4.29 3.96 1accA1 GLU 568 HB2 -0.02 0.12 0.14 -0.04 2.09 2.29 1accA1 GLU 568 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.92 1accA1 GLU 568 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 1accA1 GLU 568 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.31 1accA1 LEU 569 H -0.02 0.34 -0.44 -0.55 8.37 7.70 1accA1 LEU 569 HA -0.01 0.10 0.77 -0.75 4.35 4.46 1accA1 LEU 569 HB2 -0.02 0.03 0.12 -0.04 1.64 1.73 1accA1 LEU 569 HB3 -0.02 -0.10 0.08 -0.04 1.64 1.57 1accA1 LEU 569 HG -0.03 0.16 0.00 -0.04 1.64 1.74 1accA1 LEU 569 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1accA1 LEU 569 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.84 1accA1 ASN 570 H -0.01 0.43 -0.24 -0.55 8.53 8.17 1accA1 ASN 570 HA -0.01 0.02 0.35 -0.75 4.76 4.36 1accA1 ASN 570 HB2 -0.01 0.17 -0.28 -0.04 2.88 2.72 1accA1 ASN 570 HB3 -0.00 -0.12 0.24 -0.04 2.79 2.86 1accA1 ASN 570 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.88 1accA1 ASN 570 HD22 -0.01 0.04 -0.18 -0.04 7.74 7.56 1accA1 ALA 571 H -0.02 0.43 -0.20 -0.55 8.40 8.06 1accA1 ALA 571 HA -0.01 0.08 0.76 -0.75 4.34 4.42 1accA1 ALA 571 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.35 1accA1 THR 572 H -0.00 0.07 0.15 -0.55 8.28 7.95 1accA1 THR 572 HA -0.01 0.25 0.83 -0.75 4.39 4.72 1accA1 THR 572 HB 0.00 0.07 -0.08 -0.04 4.32 4.27 1accA1 THR 572 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1accA1 ASN 573 H -0.00 0.07 0.09 -0.55 8.53 8.14 1accA1 ASN 573 HA 0.00 0.24 0.91 -0.75 4.76 5.16 1accA1 ASN 573 HB2 0.04 0.06 -0.06 -0.04 2.88 2.89 1accA1 ASN 573 HB3 0.05 -0.06 0.03 -0.04 2.79 2.77 1accA1 ASN 573 HD21 0.19 0.04 0.05 -0.04 7.03 7.26 1accA1 ASN 573 HD22 0.08 0.11 0.02 -0.04 7.74 7.90 1accA1 ILE 574 H -0.13 0.20 0.14 -0.55 8.25 7.91 1accA1 ILE 574 HA -0.16 0.20 0.51 -0.75 4.18 3.98 1accA1 ILE 574 HB -0.22 0.08 0.03 -0.04 1.89 1.73 1accA1 ILE 574 HG12 -0.50 -0.03 -0.18 -0.04 1.49 0.73 1accA1 ILE 574 HG13 -0.22 0.03 -0.04 -0.04 1.21 0.94 1accA1 ILE 574 HG23 -0.87 0.01 -0.02 -0.04 0.93 0.01 1accA1 ILE 574 HD13 -0.19 0.02 -0.07 -0.04 0.88 0.59 1accA1 TYR 575 H -0.21 0.13 0.01 -0.55 8.29 7.66 1accA1 TYR 575 HA -0.11 0.10 0.36 -0.75 4.56 4.16 1accA1 TYR 575 HB2 -0.01 -0.00 -0.01 -0.04 3.06 2.99 1accA1 TYR 575 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 1accA1 TYR 575 HD2 0.04 -0.06 -0.05 -0.04 7.15 7.05 1accA1 TYR 575 HE2 0.25 0.21 0.05 -0.04 6.85 7.32 1accA1 THR 576 H 0.06 0.02 -0.57 -0.55 8.28 7.24 1accA1 THR 576 HA 0.05 0.12 0.50 -0.75 4.39 4.31 1accA1 THR 576 HB 0.02 0.04 0.00 -0.04 4.32 4.35 1accA1 THR 576 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1accA1 VAL 577 H -0.04 0.28 -0.29 -0.55 8.24 7.63 1accA1 VAL 577 HA -0.01 0.24 0.96 -0.75 4.13 4.56 1accA1 VAL 577 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 1accA1 VAL 577 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 1accA1 VAL 577 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 1accA1 LEU 578 H -0.03 0.30 -0.21 -0.55 8.37 7.88 1accA1 LEU 578 HA -0.09 0.09 0.40 -0.75 4.35 4.01 1accA1 LEU 578 HB2 -0.01 0.05 0.06 -0.04 1.64 1.71 1accA1 LEU 578 HB3 -0.03 -0.10 -0.02 -0.04 1.64 1.45 1accA1 LEU 578 HG -0.11 0.09 0.06 -0.04 1.64 1.65 1accA1 LEU 578 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1accA1 LEU 578 HD23 -0.36 -0.01 -0.12 -0.04 0.89 0.36 1accA1 ASP 579 H -0.01 0.18 -0.24 -0.55 8.40 7.78 1accA1 ASP 579 HA -0.01 -0.03 0.51 -0.75 4.63 4.34 1accA1 ASP 579 HB2 -0.00 0.05 0.08 -0.04 2.71 2.79 1accA1 ASP 579 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1accA1 LYS 580 H -0.03 0.34 -0.49 -0.55 8.42 7.69 1accA1 LYS 580 HA -0.02 0.22 0.88 -0.75 4.32 4.64 1accA1 LYS 580 HB2 -0.02 0.05 0.02 -0.04 1.87 1.88 1accA1 LYS 580 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 1accA1 LYS 580 HG2 -0.01 0.10 -0.20 -0.04 1.46 1.31 1accA1 LYS 580 HG3 -0.01 -0.15 -0.26 -0.04 1.46 0.99 1accA1 LYS 580 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1accA1 LYS 580 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 1accA1 LYS 580 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1accA1 LYS 580 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1accA1 ILE 581 H -0.04 0.13 -0.04 -0.55 8.25 7.75 1accA1 ILE 581 HA -0.05 0.14 0.74 -0.75 4.18 4.25 1accA1 ILE 581 HB -0.05 -0.10 0.18 -0.04 1.89 1.88 1accA1 ILE 581 HG12 -0.07 0.22 -0.05 -0.04 1.49 1.55 1accA1 ILE 581 HG13 -0.11 -0.07 -0.05 -0.04 1.21 0.93 1accA1 ILE 581 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.69 1accA1 ILE 581 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.70 1accA1 LYS 582 H -0.04 0.18 0.14 -0.55 8.42 8.15 1accA1 LYS 582 HA -0.02 0.25 1.08 -0.75 4.32 4.88 1accA1 LYS 582 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.82 1accA1 LYS 582 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 1accA1 LYS 582 HG2 -0.02 -0.05 -0.44 -0.04 1.46 0.91 1accA1 LYS 582 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.40 1accA1 LYS 582 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1accA1 LYS 582 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1accA1 LYS 582 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.90 1accA1 LYS 582 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1accA1 LEU 583 H -0.01 0.72 0.27 -0.55 8.37 8.81 1accA1 LEU 583 HA 0.00 0.04 0.71 -0.75 4.35 4.35 1accA1 LEU 583 HB2 0.00 0.04 -0.02 -0.04 1.64 1.63 1accA1 LEU 583 HB3 0.02 0.08 -0.16 -0.04 1.64 1.53 1accA1 LEU 583 HG 0.04 -0.00 -0.10 -0.04 1.64 1.54 1accA1 LEU 583 HD13 0.03 -0.00 -0.32 -0.04 0.93 0.60 1accA1 LEU 583 HD23 0.02 0.02 -0.22 -0.04 0.89 0.66 1accA1 ASN 584 H 0.01 0.14 0.16 -0.55 8.53 8.29 1accA1 ASN 584 HA 0.00 0.33 0.83 -0.75 4.76 5.17 1accA1 ASN 584 HB2 -0.00 -0.10 0.02 -0.04 2.88 2.76 1accA1 ASN 584 HB3 -0.00 0.07 0.15 -0.04 2.79 2.96 1accA1 ASN 584 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1accA1 ASN 584 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 1accA1 ALA 585 H 0.01 0.36 -0.24 -0.55 8.40 7.98 1accA1 ALA 585 HA 0.02 0.01 -0.06 -0.75 4.34 3.56 1accA1 ALA 585 HB3 0.01 0.09 -0.12 -0.04 1.41 1.34 1accA1 LYS 586 H 0.02 0.91 0.19 -0.55 8.42 8.98 1accA1 LYS 586 HA 0.02 0.14 0.43 -0.75 4.32 4.16 1accA1 LYS 586 HB2 -0.02 0.18 0.13 -0.04 1.87 2.13 1accA1 LYS 586 HB3 -0.04 -0.14 0.22 -0.04 1.79 1.79 1accA1 LYS 586 HG2 -0.02 0.16 0.08 -0.04 1.46 1.65 1accA1 LYS 586 HG3 -0.01 0.08 -0.31 -0.04 1.46 1.18 1accA1 LYS 586 HD2 -0.05 -0.08 -0.00 -0.04 1.69 1.51 1accA1 LYS 586 HD3 -0.07 -0.07 0.04 -0.04 1.68 1.54 1accA1 LYS 586 HE2 -0.04 -0.11 0.03 -0.04 2.99 2.82 1accA1 LYS 586 HE3 -0.03 0.02 0.10 -0.04 2.99 3.03 1accA1 MET 587 H 0.05 0.25 -0.05 -0.55 8.47 8.17 1accA1 MET 587 HA 0.10 0.01 0.72 -0.75 4.52 4.60 1accA1 MET 587 HB2 0.07 0.02 0.10 -0.04 2.15 2.30 1accA1 MET 587 HB3 0.12 -0.06 -0.01 -0.04 2.03 2.03 1accA1 MET 587 HG2 0.04 -0.08 0.02 -0.04 2.63 2.56 1accA1 MET 587 HG3 0.03 0.23 -0.06 -0.04 2.56 2.71 1accA1 MET 587 HE3 -0.04 0.04 0.04 -0.04 2.10 2.09 1accA1 ASN 588 H 0.18 0.06 0.16 -0.55 8.53 8.38 1accA1 ASN 588 HA 0.10 0.26 0.89 -0.75 4.76 5.25 1accA1 ASN 588 HB2 0.17 -0.23 0.08 -0.04 2.88 2.85 1accA1 ASN 588 HB3 0.10 0.07 -0.05 -0.04 2.79 2.87 1accA1 ASN 588 HD21 0.46 0.06 -0.09 -0.04 7.03 7.42 1accA1 ASN 588 HD22 0.52 -0.20 -0.10 -0.04 7.74 7.91 1accA1 ILE 589 H 0.04 0.76 0.26 -0.55 8.25 8.76 1accA1 ILE 589 HA -0.05 0.23 1.09 -0.75 4.18 4.70 1accA1 ILE 589 HB 0.04 0.04 0.17 -0.04 1.89 2.09 1accA1 ILE 589 HG12 0.63 -0.02 -0.13 -0.04 1.49 1.94 1accA1 ILE 589 HG13 0.21 -0.13 -0.46 -0.04 1.21 0.80 1accA1 ILE 589 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.62 1accA1 ILE 589 HD13 0.19 0.00 -0.13 -0.04 0.88 0.90 1accA1 LEU 590 H -0.29 0.86 0.39 -0.55 8.37 8.78 1accA1 LEU 590 HA -0.23 0.23 1.01 -0.75 4.35 4.60 1accA1 LEU 590 HB2 -0.25 -0.02 -0.08 -0.04 1.64 1.25 1accA1 LEU 590 HB3 -0.21 -0.06 0.11 -0.04 1.64 1.44 1accA1 LEU 590 HG -0.24 -0.04 -0.31 -0.04 1.64 1.01 1accA1 LEU 590 HD13 -0.27 0.04 -0.11 -0.04 0.93 0.55 1accA1 LEU 590 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1accA1 ILE 591 H -0.24 0.89 0.38 -0.55 8.25 8.73 1accA1 ILE 591 HA -0.34 0.41 1.05 -0.75 4.18 4.55 1accA1 ILE 591 HB -0.20 -0.04 0.16 -0.04 1.89 1.77 1accA1 ILE 591 HG12 -1.22 0.06 -0.07 -0.04 1.49 0.21 1accA1 ILE 591 HG13 -0.48 -0.09 -0.50 -0.04 1.21 0.10 1accA1 ILE 591 HG23 -0.32 0.01 -0.14 -0.04 0.93 0.44 1accA1 ILE 591 HD13 -0.62 -0.01 -0.13 -0.04 0.88 0.08 1accA1 ARG 592 H -0.07 0.36 0.15 -0.55 8.46 8.34 1accA1 ARG 592 HA -0.10 0.07 0.99 -0.75 4.34 4.54 1accA1 ARG 592 HB2 -0.20 -0.01 -0.09 -0.04 1.90 1.56 1accA1 ARG 592 HB3 -0.39 0.09 -0.08 -0.04 1.80 1.38 1accA1 ARG 592 HG2 -0.47 0.08 -0.18 -0.04 1.67 1.06 1accA1 ARG 592 HG3 -0.31 -0.10 -0.55 -0.04 1.67 0.66 1accA1 ARG 592 HD2 -1.45 0.03 -0.15 -0.04 3.22 1.61 1accA1 ARG 592 HD3 -0.45 0.03 -0.17 -0.04 3.22 2.58 1accA1 ASP 593 H 0.19 0.15 0.08 -0.55 8.40 8.28 1accA1 ASP 593 HA 0.13 0.15 0.50 -0.75 4.63 4.65 1accA1 ASP 593 HB2 0.24 0.04 0.08 -0.04 2.71 3.03 1accA1 ASP 593 HB3 0.45 0.01 0.11 -0.04 2.70 3.22 1accA1 LYS 594 H -0.03 0.68 0.41 -0.55 8.42 8.93 1accA1 LYS 594 HA 0.15 0.11 0.41 -0.75 4.32 4.23 1accA1 LYS 594 HB2 -0.04 0.14 0.08 -0.04 1.87 2.01 1accA1 LYS 594 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 1accA1 LYS 594 HG2 0.10 -0.03 -0.02 -0.04 1.46 1.47 1accA1 LYS 594 HG3 0.12 -0.06 -0.18 -0.04 1.46 1.30 1accA1 LYS 594 HD2 0.01 0.11 -0.11 -0.04 1.69 1.67 1accA1 LYS 594 HD3 0.04 -0.08 -0.04 -0.04 1.68 1.56 1accA1 LYS 594 HE2 0.16 -0.09 -0.08 -0.04 2.99 2.94 1accA1 LYS 594 HE3 0.25 0.03 -0.54 -0.04 2.99 2.69 1accA1 ARG 595 H -0.08 0.07 -0.29 -0.55 8.46 7.61 1accA1 ARG 595 HA -0.24 0.08 0.56 -0.75 4.34 3.99 1accA1 ARG 595 HB2 -1.23 0.05 -0.11 -0.04 1.90 0.56 1accA1 ARG 595 HB3 -0.57 -0.05 0.11 -0.04 1.80 1.25 1accA1 ARG 595 HG2 -0.19 0.00 -0.00 -0.04 1.67 1.44 1accA1 ARG 595 HG3 -0.16 -0.01 0.02 -0.04 1.67 1.48 1accA1 ARG 595 HD2 -0.21 -0.02 -0.01 -0.04 3.22 2.94 1accA1 ARG 595 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.09 1accA1 PHE 596 H 0.03 0.32 -0.33 -0.55 8.34 7.82 1accA1 PHE 596 HA -0.21 0.22 1.36 -0.75 4.62 5.24 1accA1 PHE 596 HB2 -0.48 0.01 -0.12 -0.04 3.15 2.52 1accA1 PHE 596 HB3 -0.39 0.06 0.05 -0.04 3.06 2.74 1accA1 PHE 596 HD2 -0.08 0.08 -0.08 -0.04 7.28 7.17 1accA1 PHE 596 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 1accA1 PHE 596 HZ -0.03 -0.13 -0.31 -0.04 7.32 6.81 1accA1 HIS 597 H -0.06 0.77 0.13 -0.55 8.41 8.71 1accA1 HIS 597 HA -0.10 0.10 0.34 -0.75 4.63 4.23 1accA1 HIS 597 HB2 -0.06 -0.16 -0.08 -0.04 3.26 2.93 1accA1 HIS 597 HB3 -0.04 0.10 -0.12 -0.04 3.20 3.10 1accA1 HIS 597 HD2 -0.06 0.10 -0.41 -0.04 6.97 6.56 1accA1 HIS 597 HE1 -0.02 0.01 -0.21 -0.04 7.75 7.49 1accA1 TYR 598 H 0.11 0.21 0.17 -0.55 8.29 8.23 1accA1 TYR 598 HA 0.05 0.33 1.06 -0.75 4.56 5.25 1accA1 TYR 598 HB2 0.03 -0.01 0.02 -0.04 3.06 3.06 1accA1 TYR 598 HB3 0.02 -0.03 -0.07 -0.04 2.98 2.86 1accA1 TYR 598 HD2 0.03 -0.02 -0.43 -0.04 7.15 6.69 1accA1 TYR 598 HE2 0.03 0.07 -0.11 -0.04 6.85 6.79 1accA1 ASP 599 H 0.12 0.41 0.20 -0.55 8.40 8.58 1accA1 ASP 599 HA 0.04 0.22 0.77 -0.75 4.63 4.91 1accA1 ASP 599 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 1accA1 ASP 599 HB3 0.02 0.11 0.05 -0.04 2.70 2.84 1accA1 ARG 600 H 0.01 0.19 0.11 -0.55 8.46 8.22 1accA1 ARG 600 HA 0.01 0.19 0.40 -0.75 4.34 4.19 1accA1 ARG 600 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1accA1 ARG 600 HB3 -0.02 0.06 0.08 -0.04 1.80 1.88 1accA1 ARG 600 HG2 -0.01 0.08 -0.06 -0.04 1.67 1.64 1accA1 ARG 600 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 1accA1 ARG 600 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1accA1 ARG 600 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1accA1 ASN 601 H 0.01 -0.01 -0.45 -0.55 8.53 7.53 1accA1 ASN 601 HA -0.03 0.17 0.61 -0.75 4.76 4.76 1accA1 ASN 601 HB2 0.00 -0.05 -0.07 -0.04 2.88 2.72 1accA1 ASN 601 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.75 1accA1 ASN 601 HD21 -0.02 0.03 -0.11 -0.04 7.03 6.89 1accA1 ASN 601 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 1accA1 ASN 602 H 0.04 0.35 -0.37 -0.55 8.53 8.01 1accA1 ASN 602 HA 0.06 0.07 0.21 -0.75 4.76 4.34 1accA1 ASN 602 HB2 0.02 0.20 -0.28 -0.04 2.88 2.78 1accA1 ASN 602 HB3 -0.11 -0.05 0.12 -0.04 2.79 2.71 1accA1 ASN 602 HD21 0.07 -0.11 -0.20 -0.04 7.03 6.75 1accA1 ASN 602 HD22 0.12 0.53 -0.22 -0.04 7.74 8.13 1accA1 ILE 603 H 0.08 -0.12 -0.20 -0.55 8.25 7.47 1accA1 ILE 603 HA 0.06 0.23 0.68 -0.75 4.18 4.40 1accA1 ILE 603 HB 0.03 -0.17 -0.03 -0.04 1.89 1.68 1accA1 ILE 603 HG12 -0.01 0.11 -0.08 -0.04 1.49 1.47 1accA1 ILE 603 HG13 0.01 0.01 -0.32 -0.04 1.21 0.87 1accA1 ILE 603 HG23 -0.00 0.05 -0.19 -0.04 0.93 0.75 1accA1 ILE 603 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 1accA1 ALA 604 H 0.05 0.24 0.12 -0.55 8.40 8.27 1accA1 ALA 604 HA -0.28 0.17 0.62 -0.75 4.34 4.10 1accA1 ALA 604 HB3 -0.23 0.01 0.10 -0.04 1.41 1.25 1accA1 VAL 605 H -0.08 0.77 0.38 -0.55 8.24 8.76 1accA1 VAL 605 HA -0.03 0.29 1.00 -0.75 4.13 4.64 1accA1 VAL 605 HB 0.00 -0.09 0.05 -0.04 2.12 2.04 1accA1 VAL 605 HG13 0.01 0.04 -0.27 -0.04 0.97 0.71 1accA1 VAL 605 HG23 0.03 -0.00 -0.28 -0.04 0.95 0.65 1accA1 GLY 606 H -0.03 0.34 0.25 -0.55 8.43 8.44 1accA1 GLY 606 HA2 -0.05 0.16 0.48 -0.51 4.01 4.09 1accA1 GLY 606 HA3 -0.04 0.01 0.38 -0.51 4.01 3.86 1accA1 ALA 607 H -0.46 0.35 0.19 -0.55 8.40 7.93 1accA1 ALA 607 HA -0.66 0.08 0.56 -0.75 4.34 3.58 1accA1 ALA 607 HB3 -0.24 0.05 0.02 -0.04 1.41 1.20 1accA1 ASP 608 H -0.22 0.22 0.12 -0.55 8.40 7.98 1accA1 ASP 608 HA 0.05 0.09 0.40 -0.75 4.63 4.41 1accA1 ASP 608 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.74 1accA1 ASP 608 HB3 0.00 -0.12 0.11 -0.04 2.70 2.65 1accA1 GLU 609 H 0.01 0.17 0.19 -0.55 8.60 8.44 1accA1 GLU 609 HA -0.02 0.15 0.43 -0.75 4.29 4.10 1accA1 GLU 609 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 1accA1 GLU 609 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1accA1 GLU 609 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 1accA1 GLU 609 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1accA1 SER 610 H -0.01 0.06 -0.13 -0.55 8.46 7.84 1accA1 SER 610 HA -0.01 0.11 0.40 -0.75 4.49 4.24 1accA1 SER 610 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1accA1 SER 610 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.94 1accA1 VAL 611 H -0.05 0.04 -0.33 -0.55 8.24 7.35 1accA1 VAL 611 HA -0.06 0.05 0.32 -0.75 4.13 3.70 1accA1 VAL 611 HB -0.14 0.12 0.07 -0.04 2.12 2.12 1accA1 VAL 611 HG13 -0.21 0.04 -0.11 -0.04 0.97 0.65 1accA1 VAL 611 HG23 -0.13 -0.01 0.07 -0.04 0.95 0.84 1accA1 VAL 612 H -0.04 0.52 -0.17 -0.55 8.24 8.00 1accA1 VAL 612 HA 0.08 0.02 0.34 -0.75 4.13 3.81 1accA1 VAL 612 HB -0.01 0.04 0.05 -0.04 2.12 2.16 1accA1 VAL 612 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 1accA1 VAL 612 HG23 -0.05 0.06 -0.12 -0.04 0.95 0.81 1accA1 LYS 613 H 0.01 0.60 -0.14 -0.55 8.42 8.34 1accA1 LYS 613 HA 0.03 0.08 0.49 -0.75 4.32 4.16 1accA1 LYS 613 HB2 0.01 0.01 0.16 -0.04 1.87 2.00 1accA1 LYS 613 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 1accA1 LYS 613 HG2 -0.02 0.29 0.10 -0.04 1.46 1.79 1accA1 LYS 613 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 1accA1 LYS 613 HD2 -0.01 -0.09 -0.13 -0.04 1.69 1.42 1accA1 LYS 613 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1accA1 LYS 613 HE2 0.00 -0.08 -0.03 -0.04 2.99 2.84 1accA1 LYS 613 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1accA1 GLU 614 H 0.02 0.51 -0.11 -0.55 8.60 8.47 1accA1 GLU 614 HA 0.02 0.00 0.40 -0.75 4.29 3.97 1accA1 GLU 614 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 1accA1 GLU 614 HB3 -0.01 0.13 0.17 -0.04 1.99 2.24 1accA1 GLU 614 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.24 1accA1 GLU 614 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.18 1accA1 ALA 615 H 0.07 0.43 -0.32 -0.55 8.40 8.03 1accA1 ALA 615 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 1accA1 ALA 615 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1accA1 HIS 616 H 0.21 0.51 -0.45 -0.55 8.41 8.13 1accA1 HIS 616 HA 0.04 0.14 0.93 -0.75 4.63 4.99 1accA1 HIS 616 HB2 0.06 0.15 0.17 -0.04 3.26 3.60 1accA1 HIS 616 HB3 0.06 -0.03 0.16 -0.04 3.20 3.35 1accA1 HIS 616 HD2 0.08 -0.05 -0.10 -0.04 6.97 6.85 1accA1 HIS 616 HE1 0.08 -0.06 -0.13 -0.04 7.75 7.59 1accA1 ARG 617 H 0.06 0.39 -0.21 -0.55 8.46 8.15 1accA1 ARG 617 HA 0.07 0.06 0.39 -0.75 4.34 4.10 1accA1 ARG 617 HB2 0.02 0.14 0.16 -0.04 1.90 2.18 1accA1 ARG 617 HB3 0.02 -0.08 -0.00 -0.04 1.80 1.70 1accA1 ARG 617 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 1accA1 ARG 617 HG3 0.04 0.09 0.14 -0.04 1.67 1.90 1accA1 ARG 617 HD2 0.01 0.06 0.12 -0.04 3.22 3.37 1accA1 ARG 617 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 1accA1 GLU 618 H 0.01 0.18 -0.25 -0.55 8.60 8.00 1accA1 GLU 618 HA 0.02 0.15 0.77 -0.75 4.29 4.48 1accA1 GLU 618 HB2 -0.01 0.18 0.23 -0.04 2.09 2.46 1accA1 GLU 618 HB3 -0.00 -0.12 0.24 -0.04 1.99 2.07 1accA1 GLU 618 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1accA1 GLU 618 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1accA1 VAL 619 H 0.05 0.42 -0.01 -0.55 8.24 8.15 1accA1 VAL 619 HA 0.01 0.09 0.68 -0.75 4.13 4.15 1accA1 VAL 619 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 1accA1 VAL 619 HG13 0.04 -0.04 -0.11 -0.04 0.97 0.82 1accA1 VAL 619 HG23 0.17 0.02 -0.01 -0.04 0.95 1.08 1accA1 ILE 620 H -0.01 0.47 0.47 -0.55 8.25 8.63 1accA1 ILE 620 HA 0.01 0.09 0.62 -0.75 4.18 4.15 1accA1 ILE 620 HB -0.00 -0.01 -0.05 -0.04 1.89 1.78 1accA1 ILE 620 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.39 1accA1 ILE 620 HG13 -0.00 -0.04 -0.09 -0.04 1.21 1.04 1accA1 ILE 620 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1accA1 ILE 620 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.62 1accA1 ASN 621 H -0.02 0.42 0.19 -0.55 8.53 8.58 1accA1 ASN 621 HA 0.01 0.15 0.56 -0.75 4.76 4.72 1accA1 ASN 621 HB2 -0.00 0.11 -0.37 -0.04 2.88 2.58 1accA1 ASN 621 HB3 0.00 -0.12 -0.05 -0.04 2.79 2.58 1accA1 ASN 621 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 1accA1 ASN 621 HD22 0.00 0.13 0.15 -0.04 7.74 7.98 1accA1 SER 622 H 0.00 0.34 0.23 -0.55 8.46 8.49 1accA1 SER 622 HA -0.14 0.22 0.75 -0.75 4.49 4.58 1accA1 SER 622 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 1accA1 SER 622 HB3 -0.05 0.05 -0.01 -0.04 3.93 3.88 1accA1 SER 623 H -0.10 0.47 0.30 -0.55 8.46 8.57 1accA1 SER 623 HA 0.05 0.20 0.50 -0.75 4.49 4.49 1accA1 SER 623 HB2 0.03 -0.05 0.20 -0.04 3.95 4.09 1accA1 SER 623 HB3 0.01 0.21 -0.11 -0.04 3.93 4.00 1accA1 THR 624 H 0.07 0.25 0.14 -0.55 8.28 8.19 1accA1 THR 624 HA 0.24 0.13 0.51 -0.75 4.39 4.52 1accA1 THR 624 HB 0.11 0.16 0.09 -0.04 4.32 4.64 1accA1 THR 624 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.23 1accA1 GLU 625 H 0.03 -0.03 -0.37 -0.55 8.60 7.68 1accA1 GLU 625 HA 0.10 0.14 0.70 -0.75 4.29 4.48 1accA1 GLU 625 HB2 0.04 0.02 -0.01 -0.04 2.09 2.09 1accA1 GLU 625 HB3 0.10 0.03 -0.03 -0.04 1.99 2.04 1accA1 GLU 625 HG2 0.07 0.03 -0.13 -0.04 2.34 2.27 1accA1 GLU 625 HG3 0.05 -0.05 -0.06 -0.04 2.34 2.24 1accA1 GLY 626 H -0.39 0.12 -0.09 -0.55 8.43 7.53 1accA1 GLY 626 HA2 -2.29 0.07 0.34 -0.51 4.01 1.62 1accA1 GLY 626 HA3 -1.02 0.17 0.63 -0.51 4.01 3.28 1accA1 LEU 627 H -1.00 0.43 0.31 -0.55 8.37 7.57 1accA1 LEU 627 HA -0.36 0.28 1.08 -0.75 4.35 4.59 1accA1 LEU 627 HB2 -0.46 -0.08 0.12 -0.04 1.64 1.18 1accA1 LEU 627 HB3 -0.37 0.10 -0.01 -0.04 1.64 1.32 1accA1 LEU 627 HG -0.39 -0.07 -0.11 -0.04 1.64 1.03 1accA1 LEU 627 HD13 -0.64 0.01 -0.08 -0.04 0.93 0.17 1accA1 LEU 627 HD23 -0.86 0.02 0.01 -0.04 0.89 0.02 1accA1 LEU 628 H -0.10 0.64 0.27 -0.55 8.37 8.63 1accA1 LEU 628 HA 0.04 0.36 1.04 -0.75 4.35 5.03 1accA1 LEU 628 HB2 0.13 -0.03 -0.07 -0.04 1.64 1.62 1accA1 LEU 628 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 1accA1 LEU 628 HG 0.01 0.01 -0.20 -0.04 1.64 1.43 1accA1 LEU 628 HD13 0.07 0.05 -0.13 -0.04 0.93 0.87 1accA1 LEU 628 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1accA1 LEU 629 H -0.03 0.75 0.38 -0.55 8.37 8.92 1accA1 LEU 629 HA -0.02 0.12 1.11 -0.75 4.35 4.81 1accA1 LEU 629 HB2 -0.05 -0.06 -0.22 -0.04 1.64 1.27 1accA1 LEU 629 HB3 -0.03 0.15 -0.05 -0.04 1.64 1.67 1accA1 LEU 629 HG -0.12 -0.02 -0.36 -0.04 1.64 1.10 1accA1 LEU 629 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 1accA1 LEU 629 HD23 -0.08 0.05 -0.30 -0.04 0.89 0.53 1accA1 ASN 630 H -0.02 0.55 0.24 -0.55 8.53 8.75 1accA1 ASN 630 HA -0.02 0.12 0.89 -0.75 4.76 5.01 1accA1 ASN 630 HB2 -0.01 0.03 0.24 -0.04 2.88 3.10 1accA1 ASN 630 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 1accA1 ASN 630 HD21 -0.00 -0.00 -0.04 -0.04 7.03 6.95 1accA1 ASN 630 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.69 1accA1 ILE 631 H -0.03 0.25 0.15 -0.55 8.25 8.07 1accA1 ILE 631 HA -0.08 0.28 1.02 -0.75 4.18 4.65 1accA1 ILE 631 HB -0.05 -0.02 -0.01 -0.04 1.89 1.77 1accA1 ILE 631 HG12 -0.24 0.22 -0.17 -0.04 1.49 1.27 1accA1 ILE 631 HG13 -0.09 -0.15 -0.41 -0.04 1.21 0.52 1accA1 ILE 631 HG23 -0.18 0.06 -0.04 -0.04 0.93 0.73 1accA1 ILE 631 HD13 -0.17 -0.00 -0.14 -0.04 0.88 0.52 1accA1 ASP 632 H -0.03 0.18 0.15 -0.55 8.40 8.16 1accA1 ASP 632 HA 0.01 0.08 0.44 -0.75 4.63 4.40 1accA1 ASP 632 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 1accA1 ASP 632 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 1accA1 LYS 633 H 0.02 0.18 0.23 -0.55 8.42 8.30 1accA1 LYS 633 HA 0.01 0.13 0.43 -0.75 4.32 4.14 1accA1 LYS 633 HB2 0.01 0.07 0.06 -0.04 1.87 1.96 1accA1 LYS 633 HB3 0.01 0.07 0.17 -0.04 1.79 2.00 1accA1 LYS 633 HG2 0.02 -0.07 0.18 -0.04 1.46 1.54 1accA1 LYS 633 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1accA1 LYS 633 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 1accA1 LYS 633 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 1accA1 LYS 633 HE2 0.02 0.04 0.07 -0.04 2.99 3.09 1accA1 LYS 633 HE3 0.03 -0.05 0.07 -0.04 2.99 3.00 1accA1 ASP 634 H 0.04 0.05 -0.18 -0.55 8.40 7.77 1accA1 ASP 634 HA -0.08 0.20 0.43 -0.75 4.63 4.43 1accA1 ASP 634 HB2 0.18 -0.07 -0.03 -0.04 2.71 2.75 1accA1 ASP 634 HB3 -0.14 0.03 -0.07 -0.04 2.70 2.49 1accA1 ILE 635 H 0.10 0.06 -0.38 -0.55 8.25 7.49 1accA1 ILE 635 HA 0.30 0.06 0.39 -0.75 4.18 4.18 1accA1 ILE 635 HB 0.04 0.12 0.09 -0.04 1.89 2.10 1accA1 ILE 635 HG12 0.13 -0.10 -0.03 -0.04 1.49 1.45 1accA1 ILE 635 HG13 0.02 0.01 0.03 -0.04 1.21 1.22 1accA1 ILE 635 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 1accA1 ILE 635 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1accA1 ARG 636 H 0.03 0.51 -0.14 -0.55 8.46 8.31 1accA1 ARG 636 HA 0.05 -0.02 0.24 -0.75 4.34 3.86 1accA1 ARG 636 HB2 0.02 0.06 -0.00 -0.04 1.90 1.93 1accA1 ARG 636 HB3 0.02 0.11 -0.01 -0.04 1.80 1.88 1accA1 ARG 636 HG2 0.06 0.05 -0.05 -0.04 1.67 1.68 1accA1 ARG 636 HG3 0.08 -0.06 -0.05 -0.04 1.67 1.59 1accA1 ARG 636 HD2 0.04 -0.05 -0.11 -0.04 3.22 3.06 1accA1 ARG 636 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 1accA1 LYS 637 H -0.01 0.22 -0.60 -0.55 8.42 7.47 1accA1 LYS 637 HA -0.02 0.05 0.33 -0.75 4.32 3.92 1accA1 LYS 637 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 1accA1 LYS 637 HB3 -0.13 0.16 0.05 -0.04 1.79 1.82 1accA1 LYS 637 HG2 -0.10 0.00 -0.11 -0.04 1.46 1.21 1accA1 LYS 637 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.42 1accA1 LYS 637 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.62 1accA1 LYS 637 HD3 -0.13 0.01 0.06 -0.04 1.68 1.57 1accA1 LYS 637 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 1accA1 LYS 637 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.89 1accA1 ILE 638 H -0.01 0.44 -0.31 -0.55 8.25 7.83 1accA1 ILE 638 HA -0.04 0.23 0.78 -0.75 4.18 4.39 1accA1 ILE 638 HB 0.00 -0.22 -0.11 -0.04 1.89 1.53 1accA1 ILE 638 HG12 0.34 -0.05 -0.09 -0.04 1.49 1.65 1accA1 ILE 638 HG13 0.10 0.46 0.10 -0.04 1.21 1.83 1accA1 ILE 638 HG23 -0.12 0.08 -0.21 -0.04 0.93 0.63 1accA1 ILE 638 HD13 0.05 -0.08 -0.27 -0.04 0.88 0.53 1accA1 LEU 639 H -0.00 0.49 -0.36 -0.55 8.37 7.95 1accA1 LEU 639 HA -0.06 0.04 0.96 -0.75 4.35 4.54 1accA1 LEU 639 HB2 -0.01 0.13 0.09 -0.04 1.64 1.81 1accA1 LEU 639 HB3 -0.18 -0.03 -0.02 -0.04 1.64 1.36 1accA1 LEU 639 HG 0.05 0.13 -0.22 -0.04 1.64 1.57 1accA1 LEU 639 HD13 0.17 -0.02 -0.15 -0.04 0.93 0.89 1accA1 LEU 639 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.59 1accA1 SER 640 H -0.06 0.39 0.18 -0.55 8.46 8.42 1accA1 SER 640 HA 0.02 0.23 0.80 -0.75 4.49 4.78 1accA1 SER 640 HB2 0.07 -0.01 -0.03 -0.04 3.95 3.95 1accA1 SER 640 HB3 -0.01 -0.01 -0.15 -0.04 3.93 3.72 1accA1 GLY 641 H -0.14 0.31 0.21 -0.55 8.43 8.26 1accA1 GLY 641 HA2 0.00 0.14 0.48 -0.51 4.01 4.13 1accA1 GLY 641 HA3 0.02 -0.01 0.24 -0.51 4.01 3.76 1accA1 TYR 642 H 0.16 0.56 0.39 -0.55 8.29 8.84 1accA1 TYR 642 HA 0.07 0.30 1.05 -0.75 4.56 5.22 1accA1 TYR 642 HB2 0.06 -0.05 0.04 -0.04 3.06 3.07 1accA1 TYR 642 HB3 0.07 -0.02 -0.09 -0.04 2.98 2.90 1accA1 TYR 642 HD2 0.03 0.01 -0.23 -0.04 7.15 6.93 1accA1 TYR 642 HE2 0.02 0.00 -0.16 -0.04 6.85 6.67 1accA1 ILE 643 H 0.24 0.52 0.25 -0.55 8.25 8.71 1accA1 ILE 643 HA 0.09 0.18 0.87 -0.75 4.18 4.57 1accA1 ILE 643 HB 0.11 -0.08 0.04 -0.04 1.89 1.93 1accA1 ILE 643 HG12 0.02 0.09 -0.15 -0.04 1.49 1.41 1accA1 ILE 643 HG13 0.05 -0.04 -0.32 -0.04 1.21 0.85 1accA1 ILE 643 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 1accA1 ILE 643 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.65 1accA1 VAL 644 H 0.06 0.16 0.20 -0.55 8.24 8.12 1accA1 VAL 644 HA 0.01 0.28 1.01 -0.75 4.13 4.67 1accA1 VAL 644 HB -0.03 -0.07 0.15 -0.04 2.12 2.12 1accA1 VAL 644 HG13 -0.44 0.01 -0.11 -0.04 0.97 0.39 1accA1 VAL 644 HG23 0.03 0.03 -0.17 -0.04 0.95 0.79 1accA1 GLU 645 H -0.01 0.65 0.36 -0.55 8.60 9.06 1accA1 GLU 645 HA 0.01 0.20 1.00 -0.75 4.29 4.75 1accA1 GLU 645 HB2 0.09 -0.02 -0.31 -0.04 2.09 1.81 1accA1 GLU 645 HB3 0.26 0.06 -0.06 -0.04 1.99 2.21 1accA1 GLU 645 HG2 0.06 -0.00 -0.45 -0.04 2.34 1.90 1accA1 GLU 645 HG3 0.03 -0.09 -0.23 -0.04 2.34 2.01 1accA1 ILE 646 H 0.01 0.64 0.36 -0.55 8.25 8.70 1accA1 ILE 646 HA -0.00 0.37 1.13 -0.75 4.18 4.93 1accA1 ILE 646 HB 0.04 -0.04 0.20 -0.04 1.89 2.06 1accA1 ILE 646 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 1accA1 ILE 646 HG13 -0.02 -0.05 -0.16 -0.04 1.21 0.94 1accA1 ILE 646 HG23 0.12 0.00 -0.06 -0.04 0.93 0.95 1accA1 ILE 646 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1accA1 GLU 647 H -0.04 0.68 0.28 -0.55 8.60 8.98 1accA1 GLU 647 HA -0.09 0.29 0.98 -0.75 4.29 4.72 1accA1 GLU 647 HB2 -0.02 -0.04 -0.09 -0.04 2.09 1.90 1accA1 GLU 647 HB3 -0.06 -0.08 0.11 -0.04 1.99 1.91 1accA1 GLU 647 HG2 -0.10 0.12 -0.17 -0.04 2.34 2.15 1accA1 GLU 647 HG3 -0.05 0.08 -0.25 -0.04 2.34 2.09 1accA1 ASP 648 H -0.25 0.63 0.23 -0.55 8.40 8.46 1accA1 ASP 648 HA -1.35 0.14 0.69 -0.75 4.63 3.36 1accA1 ASP 648 HB2 -0.67 -0.09 0.21 -0.04 2.71 2.12 1accA1 ASP 648 HB3 -0.65 0.10 0.08 -0.04 2.70 2.19 1accA1 THR 649 H -0.29 0.14 0.15 -0.55 8.28 7.73 1accA1 THR 649 HA -0.04 0.22 0.46 -0.75 4.39 4.28 1accA1 THR 649 HB 0.04 0.06 0.09 -0.04 4.32 4.46 1accA1 THR 649 HG23 0.17 0.02 -0.03 -0.04 1.22 1.34 1accA1 GLU 650 H -0.11 -0.09 -0.41 -0.55 8.60 7.45 1accA1 GLU 650 HA -0.02 0.21 0.62 -0.75 4.29 4.34 1accA1 GLU 650 HB2 -0.05 -0.11 0.04 -0.04 2.09 1.92 1accA1 GLU 650 HB3 -0.02 0.07 0.06 -0.04 1.99 2.05 1accA1 GLU 650 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.32 1accA1 GLU 650 HG3 -0.00 0.08 -0.02 -0.04 2.34 2.36 1accA1 GLY 651 H -0.10 0.29 -0.28 -0.55 8.43 7.80 1accA1 GLY 651 HA2 -0.05 0.08 0.24 -0.51 4.01 3.76 1accA1 GLY 651 HA3 -0.04 0.19 0.70 -0.51 4.01 4.35 1accA1 LEU 652 H -0.08 -0.11 -0.15 -0.55 8.37 7.48 1accA1 LEU 652 HA -0.04 0.14 0.56 -0.75 4.35 4.27 1accA1 LEU 652 HB2 -0.06 -0.09 0.03 -0.04 1.64 1.48 1accA1 LEU 652 HB3 -0.03 0.09 0.08 -0.04 1.64 1.74 1accA1 LEU 652 HG -0.04 -0.11 -0.11 -0.04 1.64 1.35 1accA1 LEU 652 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1accA1 LEU 652 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 1accA1 LYS 653 H -0.03 0.15 0.19 -0.55 8.42 8.18 1accA1 LYS 653 HA -0.04 0.36 1.30 -0.75 4.32 5.18 1accA1 LYS 653 HB2 -0.02 -0.03 0.00 -0.04 1.87 1.78 1accA1 LYS 653 HB3 -0.01 -0.05 -0.08 -0.04 1.79 1.61 1accA1 LYS 653 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.26 1accA1 LYS 653 HG3 -0.02 0.04 -0.29 -0.04 1.46 1.14 1accA1 LYS 653 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 1accA1 LYS 653 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1accA1 LYS 653 HE2 0.04 -0.05 -0.09 -0.04 2.99 2.84 1accA1 LYS 653 HE3 -0.01 0.04 -0.11 -0.04 2.99 2.87 1accA1 GLU 654 H -0.01 0.49 0.25 -0.55 8.60 8.78 1accA1 GLU 654 HA 0.00 0.14 0.86 -0.75 4.29 4.53 1accA1 GLU 654 HB2 0.02 0.00 -0.08 -0.04 2.09 1.99 1accA1 GLU 654 HB3 0.03 -0.06 0.19 -0.04 1.99 2.11 1accA1 GLU 654 HG2 0.02 0.11 -0.24 -0.04 2.34 2.19 1accA1 GLU 654 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1accA1 VAL 655 H -0.00 0.17 0.10 -0.55 8.24 7.95 1accA1 VAL 655 HA 0.00 0.16 0.86 -0.75 4.13 4.41 1accA1 VAL 655 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1accA1 VAL 655 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.67 1accA1 VAL 655 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1accA1 ILE 656 H -0.00 0.51 0.28 -0.55 8.25 8.49 1accA1 ILE 656 HA 0.02 0.08 0.57 -0.75 4.18 4.10 1accA1 ILE 656 HB -0.00 -0.07 0.13 -0.04 1.89 1.91 1accA1 ILE 656 HG12 -0.03 0.00 -0.07 -0.04 1.49 1.35 1accA1 ILE 656 HG13 -0.07 -0.01 -0.07 -0.04 1.21 1.03 1accA1 ILE 656 HG23 0.05 0.05 -0.09 -0.04 0.93 0.89 1accA1 ILE 656 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 1accA1 ASN 657 H 0.02 0.09 0.07 -0.55 8.53 8.17 1accA1 ASN 657 HA -0.01 0.25 0.82 -0.75 4.76 5.06 1accA1 ASN 657 HB2 -0.15 0.11 0.21 -0.04 2.88 3.01 1accA1 ASN 657 HB3 0.12 0.02 0.12 -0.04 2.79 3.01 1accA1 ASN 657 HD21 0.09 0.29 0.37 -0.04 7.03 7.75 1accA1 ASN 657 HD22 0.04 0.40 0.19 -0.04 7.74 8.33 1accA1 ASP 658 H -0.02 0.44 -0.34 -0.55 8.40 7.93 1accA1 ASP 658 HA -0.03 0.03 0.43 -0.75 4.63 4.31 1accA1 ASP 658 HB2 -0.01 0.17 0.02 -0.04 2.71 2.84 1accA1 ASP 658 HB3 -0.02 0.06 0.21 -0.04 2.70 2.91 1accA1 ARG 659 H -0.08 0.64 0.04 -0.55 8.46 8.51 1accA1 ARG 659 HA -0.02 0.40 0.82 -0.75 4.34 4.79 1accA1 ARG 659 HB2 -0.14 -0.02 -0.43 -0.04 1.90 1.27 1accA1 ARG 659 HB3 -0.26 -0.14 -0.09 -0.04 1.80 1.27 1accA1 ARG 659 HG2 -0.19 -0.01 0.08 -0.04 1.67 1.50 1accA1 ARG 659 HG3 -0.05 0.08 0.09 -0.04 1.67 1.75 1accA1 ARG 659 HD2 -0.08 0.01 -0.04 -0.04 3.22 3.06 1accA1 ARG 659 HD3 -0.18 -0.04 -0.09 -0.04 3.22 2.88 1accA1 TYR 660 H 0.16 0.53 0.05 -0.55 8.29 8.48 1accA1 TYR 660 HA 0.00 0.01 0.29 -0.75 4.56 4.11 1accA1 TYR 660 HB2 0.02 0.09 0.01 -0.04 3.06 3.13 1accA1 TYR 660 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.95 1accA1 TYR 660 HD2 0.07 0.11 -0.18 -0.04 7.15 7.11 1accA1 TYR 660 HE2 0.04 0.10 -0.24 -0.04 6.85 6.71 1accA1 ASP 661 H -0.67 0.03 -0.47 -0.55 8.40 6.75 1accA1 ASP 661 HA -0.31 0.29 0.86 -0.75 4.63 4.71 1accA1 ASP 661 HB2 -0.32 -0.07 0.23 -0.04 2.71 2.51 1accA1 ASP 661 HB3 -0.69 0.18 -0.00 -0.04 2.70 2.15 1accA1 MET 662 H -0.28 0.57 -0.18 -0.55 8.47 8.03 1accA1 MET 662 HA -0.58 0.21 0.93 -0.75 4.52 4.33 1accA1 MET 662 HB2 -0.43 0.05 0.06 -0.04 2.15 1.79 1accA1 MET 662 HB3 -1.13 -0.02 0.20 -0.04 2.03 1.04 1accA1 MET 662 HG2 -1.15 0.06 -0.00 -0.04 2.63 1.50 1accA1 MET 662 HG3 -0.45 -0.06 -0.29 -0.04 2.56 1.73 1accA1 MET 662 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1accA1 LEU 663 H -0.11 0.18 -0.25 -0.55 8.37 7.64 1accA1 LEU 663 HA 0.05 0.29 0.73 -0.75 4.35 4.66 1accA1 LEU 663 HB2 0.07 0.12 -0.02 -0.04 1.64 1.75 1accA1 LEU 663 HB3 0.06 -0.17 0.07 -0.04 1.64 1.56 1accA1 LEU 663 HG 0.01 0.06 -0.08 -0.04 1.64 1.58 1accA1 LEU 663 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.80 1accA1 LEU 663 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.57 1accA1 ASN 664 H 0.03 0.11 -0.31 -0.55 8.53 7.81 1accA1 ASN 664 HA 0.09 0.13 0.52 -0.75 4.76 4.75 1accA1 ASN 664 HB2 0.06 0.06 0.17 -0.04 2.88 3.12 1accA1 ASN 664 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 1accA1 ASN 664 HD21 0.14 0.12 0.07 -0.04 7.03 7.32 1accA1 ASN 664 HD22 0.06 -0.02 0.09 -0.04 7.74 7.82 1accA1 ILE 665 H 0.19 0.50 0.12 -0.55 8.25 8.50 1accA1 ILE 665 HA 0.11 0.26 1.01 -0.75 4.18 4.81 1accA1 ILE 665 HB 0.09 0.00 0.22 -0.04 1.89 2.17 1accA1 ILE 665 HG12 0.22 0.14 0.09 -0.04 1.49 1.91 1accA1 ILE 665 HG13 0.11 -0.08 -0.18 -0.04 1.21 1.02 1accA1 ILE 665 HG23 0.29 -0.02 -0.14 -0.04 0.93 1.02 1accA1 ILE 665 HD13 0.16 -0.03 -0.16 -0.04 0.88 0.81 1accA1 SER 666 H 0.17 0.10 0.03 -0.55 8.46 8.21 1accA1 SER 666 HA 0.02 0.32 0.99 -0.75 4.49 5.06 1accA1 SER 666 HB2 0.17 -0.01 -0.05 -0.04 3.95 4.03 1accA1 SER 666 HB3 0.32 -0.06 -0.04 -0.04 3.93 4.10 1accA1 SER 667 H 0.06 0.37 0.30 -0.55 8.46 8.64 1accA1 SER 667 HA 0.06 0.09 0.52 -0.75 4.49 4.41 1accA1 SER 667 HB2 0.05 0.03 0.08 -0.04 3.95 4.06 1accA1 SER 667 HB3 0.06 0.13 -0.16 -0.04 3.93 3.92 1accA1 LEU 668 H 0.04 0.18 0.13 -0.55 8.37 8.17 1accA1 LEU 668 HA 0.03 0.14 0.76 -0.75 4.35 4.53 1accA1 LEU 668 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1accA1 LEU 668 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 1accA1 LEU 668 HG 0.01 0.13 -0.08 -0.04 1.64 1.66 1accA1 LEU 668 HD13 0.02 0.03 -0.22 -0.04 0.93 0.72 1accA1 LEU 668 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1accA1 ARG 669 H 0.02 0.80 0.27 -0.55 8.46 8.99 1accA1 ARG 669 HA -0.01 0.18 0.70 -0.75 4.34 4.45 1accA1 ARG 669 HB2 -0.01 -0.15 0.09 -0.04 1.90 1.79 1accA1 ARG 669 HB3 -0.03 -0.15 0.15 -0.04 1.80 1.73 1accA1 ARG 669 HG2 -0.02 0.03 -0.09 -0.04 1.67 1.55 1accA1 ARG 669 HG3 0.03 0.18 -0.11 -0.04 1.67 1.73 1accA1 ARG 669 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.04 1accA1 ARG 669 HD3 -0.10 0.02 -0.10 -0.04 3.22 2.99 1accA1 GLN 670 H -0.02 0.15 0.16 -0.55 8.47 8.21 1accA1 GLN 670 HA -0.01 0.16 0.42 -0.75 4.36 4.17 1accA1 GLN 670 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1accA1 GLN 670 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.03 1accA1 GLN 670 HG2 -0.01 0.02 -0.21 -0.04 2.40 2.16 1accA1 GLN 670 HG3 -0.01 0.04 0.06 -0.04 2.39 2.43 1accA1 GLN 670 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 1accA1 GLN 670 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1accA1 ASP 671 H -0.02 0.03 -0.14 -0.55 8.40 7.72 1accA1 ASP 671 HA -0.01 0.18 0.51 -0.75 4.63 4.55 1accA1 ASP 671 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 1accA1 ASP 671 HB3 -0.02 0.02 0.07 -0.04 2.70 2.74 1accA1 GLY 672 H -0.00 0.42 -0.82 -0.55 8.43 7.48 1accA1 GLY 672 HA2 0.00 0.08 0.26 -0.51 4.01 3.85 1accA1 GLY 672 HA3 -0.00 0.09 0.47 -0.51 4.01 4.05 1accA1 LYS 673 H -0.00 -0.10 -0.34 -0.55 8.42 7.43 1accA1 LYS 673 HA -0.00 0.21 0.86 -0.75 4.32 4.64 1accA1 LYS 673 HB2 0.00 -0.14 -0.03 -0.04 1.87 1.66 1accA1 LYS 673 HB3 0.01 0.11 0.00 -0.04 1.79 1.87 1accA1 LYS 673 HG2 -0.00 0.07 -0.13 -0.04 1.46 1.36 1accA1 LYS 673 HG3 -0.01 -0.03 -0.18 -0.04 1.46 1.20 1accA1 LYS 673 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 1accA1 LYS 673 HD3 -0.00 0.02 -0.12 -0.04 1.68 1.53 1accA1 LYS 673 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1accA1 LYS 673 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.94 1accA1 THR 674 H -0.00 0.76 0.41 -0.55 8.28 8.90 1accA1 THR 674 HA 0.04 0.22 0.89 -0.75 4.39 4.78 1accA1 THR 674 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 1accA1 THR 674 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.00 1accA1 PHE 675 H 0.10 0.71 0.38 -0.55 8.34 8.97 1accA1 PHE 675 HA -0.13 0.34 1.13 -0.75 4.62 5.21 1accA1 PHE 675 HB2 -0.08 -0.04 -0.08 -0.04 3.15 2.91 1accA1 PHE 675 HB3 -0.07 0.02 0.09 -0.04 3.06 3.07 1accA1 PHE 675 HD2 -0.11 0.01 -0.22 -0.04 7.28 6.93 1accA1 PHE 675 HE2 -0.15 -0.05 -0.25 -0.04 7.38 6.90 1accA1 PHE 675 HZ -0.18 -0.00 -0.32 -0.04 7.32 6.78 1accA1 ILE 676 H -0.76 0.72 0.28 -0.55 8.25 7.94 1accA1 ILE 676 HA -0.34 0.23 0.79 -0.75 4.18 4.11 1accA1 ILE 676 HB -0.53 -0.15 0.20 -0.04 1.89 1.37 1accA1 ILE 676 HG12 -0.71 0.02 -0.16 -0.04 1.49 0.61 1accA1 ILE 676 HG13 -0.39 -0.01 -0.26 -0.04 1.21 0.52 1accA1 ILE 676 HG23 -0.23 -0.00 -0.21 -0.04 0.93 0.44 1accA1 ILE 676 HD13 -0.57 -0.00 -0.14 -0.04 0.88 0.13 1accA1 ASP 677 H -0.22 0.74 0.21 -0.55 8.40 8.58 1accA1 ASP 677 HA -0.44 0.11 0.77 -0.75 4.63 4.32 1accA1 ASP 677 HB2 0.12 0.08 0.07 -0.04 2.71 2.94 1accA1 ASP 677 HB3 0.01 0.10 0.24 -0.04 2.70 3.01 1accA1 PHE 678 H -0.16 0.59 0.25 -0.55 8.34 8.47 1accA1 PHE 678 HA -0.03 0.06 0.42 -0.75 4.62 4.32 1accA1 PHE 678 HB2 -0.02 0.06 -0.15 -0.04 3.15 3.00 1accA1 PHE 678 HB3 -0.00 -0.04 -0.03 -0.04 3.06 2.95 1accA1 PHE 678 HD2 -0.08 0.02 -0.41 -0.04 7.28 6.78 1accA1 PHE 678 HE2 -0.16 0.06 -0.12 -0.04 7.38 7.11 1accA1 PHE 678 HZ -0.33 0.01 -0.16 -0.04 7.32 6.79 1accA1 LYS 679 H 0.12 0.15 -0.04 -0.55 8.42 8.10 1accA1 LYS 679 HA 0.09 0.37 0.47 -0.75 4.32 4.49 1accA1 LYS 679 HB2 0.07 -0.04 -0.04 -0.04 1.87 1.82 1accA1 LYS 679 HB3 0.03 -0.02 -0.34 -0.04 1.79 1.43 1accA1 LYS 679 HG2 0.07 0.07 -0.88 -0.04 1.46 0.67 1accA1 LYS 679 HG3 0.09 -0.07 -0.09 -0.04 1.46 1.35 1accA1 LYS 679 HD2 0.05 -0.04 -0.09 -0.04 1.69 1.57 1accA1 LYS 679 HD3 0.03 0.08 -0.20 -0.04 1.68 1.56 1accA1 LYS 679 HE2 0.04 0.09 -0.16 -0.04 2.99 2.91 1accA1 LYS 679 HE3 0.05 -0.11 -0.11 -0.04 2.99 2.79 1accA1 LYS 680 H 0.01 0.11 -0.25 -0.55 8.42 7.74 1accA1 LYS 680 HA -0.16 0.05 0.38 -0.75 4.32 3.84 1accA1 LYS 680 HB2 -0.11 -0.00 0.08 -0.04 1.87 1.79 1accA1 LYS 680 HB3 -0.17 0.01 0.02 -0.04 1.79 1.61 1accA1 LYS 680 HG2 -1.55 0.00 -0.24 -0.04 1.46 -0.37 1accA1 LYS 680 HG3 -0.43 -0.03 -0.00 -0.04 1.46 0.96 1accA1 LYS 680 HD2 -0.11 -0.04 0.03 -0.04 1.69 1.54 1accA1 LYS 680 HD3 -0.12 0.06 -0.07 -0.04 1.68 1.51 1accA1 LYS 680 HE2 -0.28 -0.03 -0.04 -0.04 2.99 2.61 1accA1 LYS 680 HE3 -0.16 -0.07 -0.00 -0.04 2.99 2.72 1accA1 TYR 681 H 0.06 0.20 -0.31 -0.55 8.29 7.69 1accA1 TYR 681 HA 0.01 0.17 0.85 -0.75 4.56 4.83 1accA1 TYR 681 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 1accA1 TYR 681 HB3 0.01 -0.02 0.19 -0.04 2.98 3.12 1accA1 TYR 681 HD2 0.01 0.00 -0.00 -0.04 7.15 7.12 1accA1 TYR 681 HE2 -0.01 0.01 -0.16 -0.04 6.85 6.64 1accA1 ASN 682 H 0.05 0.48 -0.46 -0.55 8.53 8.06 1accA1 ASN 682 HA 0.07 0.15 0.74 -0.75 4.76 4.97 1accA1 ASN 682 HB2 0.08 0.06 -0.08 -0.04 2.88 2.91 1accA1 ASN 682 HB3 0.08 0.15 0.18 -0.04 2.79 3.16 1accA1 ASN 682 HD21 0.08 -0.11 -0.34 -0.04 7.03 6.62 1accA1 ASN 682 HD22 0.08 0.61 -0.31 -0.04 7.74 8.08 1accA1 ASP 683 H 0.05 0.16 -0.12 -0.55 8.40 7.94 1accA1 ASP 683 HA 0.02 0.05 0.28 -0.75 4.63 4.22 1accA1 ASP 683 HB2 0.02 0.12 -0.16 -0.04 2.71 2.65 1accA1 ASP 683 HB3 0.01 -0.01 0.24 -0.04 2.70 2.91 1accA1 LYS 684 H 0.01 0.25 -0.15 -0.55 8.42 7.98 1accA1 LYS 684 HA 0.00 0.03 0.09 -0.75 4.32 3.68 1accA1 LYS 684 HB2 0.00 0.04 0.13 -0.04 1.87 1.99 1accA1 LYS 684 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1accA1 LYS 684 HG2 -0.00 0.05 -0.60 -0.04 1.46 0.86 1accA1 LYS 684 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.29 1accA1 LYS 684 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1accA1 LYS 684 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 1accA1 LYS 684 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1accA1 LYS 684 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.82 1accA1 LEU 685 H 0.04 0.33 -0.64 -0.55 8.37 7.55 1accA1 LEU 685 HA 0.04 0.12 0.79 -0.75 4.35 4.55 1accA1 LEU 685 HB2 0.04 0.14 0.04 -0.04 1.64 1.82 1accA1 LEU 685 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1accA1 LEU 685 HG 0.02 0.22 -0.17 -0.04 1.64 1.67 1accA1 LEU 685 HD13 0.01 -0.04 0.00 -0.04 0.93 0.87 1accA1 LEU 685 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1accA1 PRO 686 HA 0.12 0.06 0.49 -0.51 4.44 4.60 1accA1 PRO 686 HB2 0.09 -0.02 -0.15 -0.04 2.28 2.15 1accA1 PRO 686 HB3 0.07 -0.04 -0.05 -0.04 2.02 1.96 1accA1 PRO 686 HG2 0.08 0.06 -0.02 -0.04 2.03 2.11 1accA1 PRO 686 HG3 0.06 0.00 0.01 -0.04 2.03 2.06 1accA1 PRO 686 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 1accA1 PRO 686 HD3 0.05 0.13 0.11 -0.04 3.65 3.90 1accA1 LEU 687 H 0.17 0.43 0.16 -0.55 8.37 8.58 1accA1 LEU 687 HA 0.10 0.04 0.25 -0.75 4.35 3.98 1accA1 LEU 687 HB2 0.10 -0.09 0.04 -0.04 1.64 1.66 1accA1 LEU 687 HB3 0.03 -0.05 -0.17 -0.04 1.64 1.42 1accA1 LEU 687 HG 0.10 0.12 0.04 -0.04 1.64 1.85 1accA1 LEU 687 HD13 -0.36 -0.02 -0.09 -0.04 0.93 0.42 1accA1 LEU 687 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1accA1 TYR 688 H 0.18 0.16 0.05 -0.55 8.29 8.13 1accA1 TYR 688 HA 0.02 0.17 0.72 -0.75 4.56 4.72 1accA1 TYR 688 HB2 0.02 0.12 -0.01 -0.04 3.06 3.16 1accA1 TYR 688 HB3 0.02 -0.03 0.17 -0.04 2.98 3.11 1accA1 TYR 688 HD2 0.01 0.01 -0.02 -0.04 7.15 7.12 1accA1 TYR 688 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 1accA1 ILE 689 H -0.17 0.30 -0.03 -0.55 8.25 7.79 1accA1 ILE 689 HA -0.08 0.11 0.78 -0.75 4.18 4.23 1accA1 ILE 689 HB -0.10 0.02 0.08 -0.04 1.89 1.84 1accA1 ILE 689 HG12 0.03 0.03 -0.18 -0.04 1.49 1.33 1accA1 ILE 689 HG13 -0.00 0.01 -0.31 -0.04 1.21 0.87 1accA1 ILE 689 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 1accA1 ILE 689 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1accA1 SER 690 H -0.36 0.23 -0.02 -0.55 8.46 7.76 1accA1 SER 690 HA -0.63 0.10 0.35 -0.75 4.49 3.55 1accA1 SER 690 HB2 -0.14 0.02 0.05 -0.04 3.95 3.84 1accA1 SER 690 HB3 -0.04 0.05 0.08 -0.04 3.93 3.98 1accA1 ASN 691 H -0.90 0.08 -0.22 -0.55 8.53 6.94 1accA1 ASN 691 HA -0.23 0.30 0.80 -0.75 4.76 4.88 1accA1 ASN 691 HB2 -0.31 0.12 -0.13 -0.04 2.88 2.52 1accA1 ASN 691 HB3 -0.80 -0.09 0.02 -0.04 2.79 1.88 1accA1 ASN 691 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1accA1 ASN 691 HD22 -0.07 0.12 0.08 -0.04 7.74 7.82 1accA1 PRO 692 HA 0.03 0.04 0.31 -0.51 4.44 4.31 1accA1 PRO 692 HB2 0.23 0.03 -0.03 -0.04 2.28 2.47 1accA1 PRO 692 HB3 0.12 0.07 0.07 -0.04 2.02 2.23 1accA1 PRO 692 HG2 0.02 0.07 0.04 -0.04 2.03 2.11 1accA1 PRO 692 HG3 -0.00 0.11 0.07 -0.04 2.03 2.17 1accA1 PRO 692 HD2 -0.03 0.09 0.11 -0.04 3.68 3.82 1accA1 PRO 692 HD3 -0.09 0.27 0.24 -0.04 3.65 4.04 1accA1 ASN 693 H 0.09 0.07 -0.73 -0.55 8.53 7.41 1accA1 ASN 693 HA 0.19 0.17 0.88 -0.75 4.76 5.25 1accA1 ASN 693 HB2 0.15 -0.04 0.01 -0.04 2.88 2.96 1accA1 ASN 693 HB3 0.14 0.03 0.14 -0.04 2.79 3.06 1accA1 ASN 693 HD21 0.04 0.05 -0.07 -0.04 7.03 7.01 1accA1 ASN 693 HD22 0.07 -0.04 -0.08 -0.04 7.74 7.65 1accA1 TYR 694 H 0.20 0.49 0.08 -0.55 8.29 8.50 1accA1 TYR 694 HA -0.01 0.15 0.73 -0.75 4.56 4.67 1accA1 TYR 694 HB2 -0.03 0.08 0.16 -0.04 3.06 3.23 1accA1 TYR 694 HB3 -0.02 0.09 -0.01 -0.04 2.98 3.00 1accA1 TYR 694 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.98 1accA1 TYR 694 HE2 0.01 0.04 0.01 -0.04 6.85 6.87 1accA1 LYS 695 H -0.02 0.68 0.34 -0.55 8.42 8.88 1accA1 LYS 695 HA -0.03 0.26 0.79 -0.75 4.32 4.59 1accA1 LYS 695 HB2 -0.05 0.07 0.03 -0.04 1.87 1.88 1accA1 LYS 695 HB3 -0.05 -0.07 -0.09 -0.04 1.79 1.55 1accA1 LYS 695 HG2 -0.10 -0.03 -0.21 -0.04 1.46 1.08 1accA1 LYS 695 HG3 -0.10 -0.01 -0.46 -0.04 1.46 0.85 1accA1 LYS 695 HD2 -0.06 0.02 -0.19 -0.04 1.69 1.43 1accA1 LYS 695 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.47 1accA1 LYS 695 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.78 1accA1 LYS 695 HE3 -0.09 0.00 -0.15 -0.04 2.99 2.72 1accA1 VAL 696 H -0.00 0.60 0.28 -0.55 8.24 8.57 1accA1 VAL 696 HA -0.01 0.29 1.10 -0.75 4.13 4.75 1accA1 VAL 696 HB 0.19 -0.03 0.12 -0.04 2.12 2.36 1accA1 VAL 696 HG13 -0.17 0.01 -0.18 -0.04 0.97 0.58 1accA1 VAL 696 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 1accA1 ASN 697 H 0.01 0.59 0.21 -0.55 8.53 8.78 1accA1 ASN 697 HA -0.07 0.36 1.06 -0.75 4.76 5.36 1accA1 ASN 697 HB2 0.11 -0.08 -0.00 -0.04 2.88 2.87 1accA1 ASN 697 HB3 -0.41 0.03 0.03 -0.04 2.79 2.40 1accA1 ASN 697 HD21 0.01 0.00 -0.15 -0.04 7.03 6.85 1accA1 ASN 697 HD22 0.12 -0.02 -0.17 -0.04 7.74 7.63 1accA1 VAL 698 H -0.06 0.57 0.31 -0.55 8.24 8.51 1accA1 VAL 698 HA 0.06 0.30 1.02 -0.75 4.13 4.76 1accA1 VAL 698 HB 0.06 -0.03 0.02 -0.04 2.12 2.14 1accA1 VAL 698 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 1accA1 VAL 698 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 1accA1 TYR 699 H 0.31 0.65 0.29 -0.55 8.29 8.99 1accA1 TYR 699 HA 0.04 0.23 0.98 -0.75 4.56 5.05 1accA1 TYR 699 HB2 0.03 -0.05 -0.01 -0.04 3.06 2.99 1accA1 TYR 699 HB3 0.01 -0.03 -0.19 -0.04 2.98 2.72 1accA1 TYR 699 HD2 0.01 0.10 -0.31 -0.04 7.15 6.90 1accA1 TYR 699 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.63 1accA1 ALA 700 H 0.06 0.63 0.29 -0.55 8.40 8.83 1accA1 ALA 700 HA -0.27 0.28 0.99 -0.75 4.34 4.59 1accA1 ALA 700 HB3 -0.14 0.01 0.01 -0.04 1.41 1.25 1accA1 VAL 701 H -0.22 0.78 0.33 -0.55 8.24 8.58 1accA1 VAL 701 HA -0.04 0.17 0.92 -0.75 4.13 4.43 1accA1 VAL 701 HB -0.05 -0.09 0.02 -0.04 2.12 1.96 1accA1 VAL 701 HG13 -0.02 0.08 -0.13 -0.04 0.97 0.86 1accA1 VAL 701 HG23 -0.01 -0.00 -0.28 -0.04 0.95 0.62 1accA1 THR 702 H -0.04 0.16 0.12 -0.55 8.28 7.98 1accA1 THR 702 HA -0.05 0.25 1.08 -0.75 4.39 4.92 1accA1 THR 702 HB -0.03 0.15 0.26 -0.04 4.32 4.66 1accA1 THR 702 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.07 1accA1 LYS 703 H -0.03 0.69 0.22 -0.55 8.42 8.75 1accA1 LYS 703 HA -0.03 0.03 0.35 -0.75 4.32 3.91 1accA1 LYS 703 HB2 -0.02 0.08 0.22 -0.04 1.87 2.11 1accA1 LYS 703 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 1accA1 LYS 703 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1accA1 LYS 703 HG3 -0.02 0.02 -0.19 -0.04 1.46 1.23 1accA1 LYS 703 HD2 -0.02 0.10 0.03 -0.04 1.69 1.75 1accA1 LYS 703 HD3 -0.03 0.07 0.11 -0.04 1.68 1.78 1accA1 LYS 703 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1accA1 LYS 703 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 1accA1 GLU 704 H -0.01 0.65 0.10 -0.55 8.60 8.80 1accA1 GLU 704 HA -0.02 0.09 0.46 -0.75 4.29 4.07 1accA1 GLU 704 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 1accA1 GLU 704 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1accA1 GLU 704 HG2 0.04 0.19 0.01 -0.04 2.34 2.54 1accA1 GLU 704 HG3 0.03 0.01 -0.20 -0.04 2.34 2.14 1accA1 ASN 705 H -0.02 0.30 -0.54 -0.55 8.53 7.73 1accA1 ASN 705 HA -0.03 0.16 0.81 -0.75 4.76 4.95 1accA1 ASN 705 HB2 -0.02 -0.06 0.12 -0.04 2.88 2.88 1accA1 ASN 705 HB3 -0.02 -0.01 0.25 -0.04 2.79 2.96 1accA1 ASN 705 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.91 1accA1 ASN 705 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1accA1 THR 706 H -0.06 0.43 -0.21 -0.55 8.28 7.90 1accA1 THR 706 HA -0.07 -0.04 0.46 -0.75 4.39 3.99 1accA1 THR 706 HB -0.15 0.05 0.10 -0.04 4.32 4.28 1accA1 THR 706 HG23 -0.38 -0.00 -0.19 -0.04 1.22 0.60 1accA1 ILE 707 H -0.05 0.10 0.19 -0.55 8.25 7.95 1accA1 ILE 707 HA -0.11 0.15 0.86 -0.75 4.18 4.33 1accA1 ILE 707 HB -0.15 0.04 0.09 -0.04 1.89 1.83 1accA1 ILE 707 HG12 0.02 -0.04 0.11 -0.04 1.49 1.54 1accA1 ILE 707 HG13 0.07 0.02 0.01 -0.04 1.21 1.27 1accA1 ILE 707 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.79 1accA1 ILE 707 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 1accA1 ILE 708 H -0.13 0.16 0.09 -0.55 8.25 7.82 1accA1 ILE 708 HA 0.12 0.23 0.93 -0.75 4.18 4.71 1accA1 ILE 708 HB 0.03 0.04 0.12 -0.04 1.89 2.04 1accA1 ILE 708 HG12 -0.10 -0.04 0.00 -0.04 1.49 1.31 1accA1 ILE 708 HG13 -0.08 0.01 -0.15 -0.04 1.21 0.95 1accA1 ILE 708 HG23 -0.28 0.00 -0.21 -0.04 0.93 0.41 1accA1 ILE 708 HD13 -0.05 0.04 -0.21 -0.04 0.88 0.62 1accA1 ASN 709 H -0.38 0.16 -0.02 -0.55 8.53 7.74 1accA1 ASN 709 HA -0.30 0.14 0.54 -0.75 4.76 4.39 1accA1 ASN 709 HB2 -0.16 -0.09 -0.08 -0.04 2.88 2.51 1accA1 ASN 709 HB3 -0.15 0.07 0.06 -0.04 2.79 2.72 1accA1 ASN 709 HD21 -0.07 0.38 0.03 -0.04 7.03 7.34 1accA1 ASN 709 HD22 -0.09 -0.04 -0.06 -0.04 7.74 7.51 1accA1 PRO 710 HA -0.26 0.17 0.52 -0.51 4.44 4.35 1accA1 PRO 710 HB2 -0.05 0.03 -0.05 -0.04 2.28 2.17 1accA1 PRO 710 HB3 -0.01 -0.06 -0.34 -0.04 2.02 1.57 1accA1 PRO 710 HG2 0.05 0.04 0.01 -0.04 2.03 2.09 1accA1 PRO 710 HG3 0.16 0.01 -0.04 -0.04 2.03 2.12 1accA1 PRO 710 HD2 -0.08 0.11 0.15 -0.04 3.68 3.82 1accA1 PRO 710 HD3 -0.06 0.17 0.12 -0.04 3.65 3.84 1accA1 SER 711 H -0.09 0.48 0.30 -0.55 8.46 8.60 1accA1 SER 711 HA -0.09 0.17 0.40 -0.75 4.49 4.21 1accA1 SER 711 HB2 -0.05 -0.00 0.18 -0.04 3.95 4.04 1accA1 SER 711 HB3 -0.06 0.14 0.19 -0.04 3.93 4.16 1accA1 GLU 712 H -0.04 0.15 0.15 -0.55 8.60 8.31 1accA1 GLU 712 HA -0.03 0.35 0.76 -0.75 4.29 4.61 1accA1 GLU 712 HB2 -0.04 0.03 0.03 -0.04 2.09 2.08 1accA1 GLU 712 HB3 -0.03 -0.02 0.23 -0.04 1.99 2.13 1accA1 GLU 712 HG2 -0.02 -0.01 -0.18 -0.04 2.34 2.10 1accA1 GLU 712 HG3 -0.02 0.07 -0.20 -0.04 2.34 2.14 1accA1 ASN 713 H -0.02 0.41 -0.07 -0.55 8.53 8.30 1accA1 ASN 713 HA -0.01 0.13 0.55 -0.75 4.76 4.67 1accA1 ASN 713 HB2 -0.01 0.05 -0.34 -0.04 2.88 2.53 1accA1 ASN 713 HB3 -0.01 -0.21 -0.03 -0.04 2.79 2.50 1accA1 ASN 713 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 1accA1 ASN 713 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.58 1accA1 GLY 714 H -0.02 -0.14 0.07 -0.55 8.43 7.80 1accA1 GLY 714 HA2 -0.01 0.15 0.28 -0.51 4.01 3.93 1accA1 GLY 714 HA3 0.00 0.19 0.68 -0.51 4.01 4.37 1accA1 ASP 715 H -0.02 -0.12 0.15 -0.55 8.40 7.87 1accA1 ASP 715 HA 0.01 0.13 0.65 -0.75 4.63 4.67 1accA1 ASP 715 HB2 -0.01 0.03 0.10 -0.04 2.71 2.80 1accA1 ASP 715 HB3 -0.02 -0.04 0.22 -0.04 2.70 2.82 1accA1 THR 716 H 0.05 0.17 0.25 -0.55 8.28 8.21 1accA1 THR 716 HA 0.17 0.25 0.93 -0.75 4.39 4.99 1accA1 THR 716 HB 0.28 -0.05 0.20 -0.04 4.32 4.71 1accA1 THR 716 HG23 0.17 0.06 -0.08 -0.04 1.22 1.33 1accA1 SER 717 H 0.04 -0.02 -0.05 -0.55 8.46 7.89 1accA1 SER 717 HA 0.03 0.37 0.55 -0.75 4.49 4.69 1accA1 SER 717 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.01 1accA1 SER 717 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 1accA1 THR 718 H -0.01 0.15 -0.04 -0.55 8.28 7.83 1accA1 THR 718 HA 0.02 0.24 0.52 -0.75 4.39 4.41 1accA1 THR 718 HB -0.04 0.03 0.04 -0.04 4.32 4.31 1accA1 THR 718 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 1accA1 ASN 719 H -0.01 -0.04 -0.48 -0.55 8.53 7.44 1accA1 ASN 719 HA -0.05 0.06 0.43 -0.75 4.76 4.45 1accA1 ASN 719 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.82 1accA1 ASN 719 HB3 -0.03 0.06 -0.06 -0.04 2.79 2.72 1accA1 ASN 719 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 1accA1 ASN 719 HD22 -0.02 -0.19 -0.01 -0.04 7.74 7.48 1accA1 GLY 720 H -0.05 0.15 0.12 -0.55 8.43 8.11 1accA1 GLY 720 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.73 1accA1 GLY 720 HA3 -0.03 0.16 0.65 -0.51 4.01 4.28 1accA1 ILE 721 H -0.04 0.29 -0.45 -0.55 8.25 7.50 1accA1 ILE 721 HA -0.03 0.12 0.51 -0.75 4.18 4.02 1accA1 ILE 721 HB -0.04 0.04 0.03 -0.04 1.89 1.88 1accA1 ILE 721 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 1accA1 ILE 721 HG13 -0.01 -0.03 -0.22 -0.04 1.21 0.91 1accA1 ILE 721 HG23 -0.02 0.03 -0.27 -0.04 0.93 0.63 1accA1 ILE 721 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 1accA1 LYS 722 H -0.03 0.22 0.16 -0.55 8.42 8.22 1accA1 LYS 722 HA -0.02 0.01 0.53 -0.75 4.32 4.09 1accA1 LYS 722 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 1accA1 LYS 722 HB3 -0.01 -0.00 0.22 -0.04 1.79 1.96 1accA1 LYS 722 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 1accA1 LYS 722 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1accA1 LYS 722 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1accA1 LYS 722 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1accA1 LYS 722 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1accA1 LYS 722 HE3 -0.01 0.05 0.03 -0.04 2.99 3.02 1accA1 LYS 723 H -0.03 0.18 0.23 -0.55 8.42 8.24 1accA1 LYS 723 HA 0.01 0.26 0.85 -0.75 4.32 4.69 1accA1 LYS 723 HB2 0.08 -0.10 -0.13 -0.04 1.87 1.68 1accA1 LYS 723 HB3 -0.04 0.04 -0.22 -0.04 1.79 1.54 1accA1 LYS 723 HG2 -0.13 0.18 0.05 -0.04 1.46 1.52 1accA1 LYS 723 HG3 -0.17 -0.08 -0.15 -0.04 1.46 1.01 1accA1 LYS 723 HD2 -0.95 -0.07 -0.15 -0.04 1.69 0.48 1accA1 LYS 723 HD3 -0.23 0.02 -0.13 -0.04 1.68 1.30 1accA1 LYS 723 HE2 -0.40 -0.05 -0.06 -0.04 2.99 2.43 1accA1 LYS 723 HE3 -0.42 -0.08 -0.10 -0.04 2.99 2.35 1accA1 ILE 724 H 0.08 0.56 0.22 -0.55 8.25 8.56 1accA1 ILE 724 HA 0.08 0.13 0.97 -0.75 4.18 4.61 1accA1 ILE 724 HB -0.01 0.00 0.12 -0.04 1.89 1.97 1accA1 ILE 724 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 1accA1 ILE 724 HG13 0.01 -0.03 -0.38 -0.04 1.21 0.76 1accA1 ILE 724 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 1accA1 ILE 724 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1accA1 LEU 725 H 0.11 0.14 0.10 -0.55 8.37 8.17 1accA1 LEU 725 HA -0.40 0.07 0.50 -0.75 4.35 3.76 1accA1 LEU 725 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1accA1 LEU 725 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 1accA1 LEU 725 HG -0.16 0.00 -0.19 -0.04 1.64 1.25 1accA1 LEU 725 HD13 -0.59 0.03 0.04 -0.04 0.93 0.37 1accA1 LEU 725 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 1accA1 ILE 726 H -0.16 0.60 0.51 -0.55 8.25 8.65 1accA1 ILE 726 HA -0.06 0.17 0.87 -0.75 4.18 4.40 1accA1 ILE 726 HB -0.28 0.03 0.13 -0.04 1.89 1.72 1accA1 ILE 726 HG12 -0.20 -0.05 -0.17 -0.04 1.49 1.03 1accA1 ILE 726 HG13 -0.05 0.11 -0.06 -0.04 1.21 1.17 1accA1 ILE 726 HG23 -0.27 0.04 -0.26 -0.04 0.93 0.40 1accA1 ILE 726 HD13 0.02 -0.01 -0.33 -0.04 0.88 0.53 1accA1 PHE 727 H -0.08 0.17 0.25 -0.55 8.34 8.13 1accA1 PHE 727 HA -0.06 0.13 0.49 -0.75 4.62 4.42 1accA1 PHE 727 HB2 -0.03 0.21 -0.08 -0.04 3.15 3.21 1accA1 PHE 727 HB3 -0.07 -0.14 0.02 -0.04 3.06 2.84 1accA1 PHE 727 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.11 1accA1 PHE 727 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1accA1 PHE 727 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.19 1accA1 SER 728 H -0.81 0.27 0.03 -0.55 8.46 7.41 1accA1 SER 728 HA -0.27 0.31 0.73 -0.75 4.49 4.50 1accA1 SER 728 HB2 -0.20 0.03 -0.17 -0.04 3.95 3.57 1accA1 SER 728 HB3 -0.21 -0.01 0.02 -0.04 3.93 3.69 1accA1 LYS 729 H -0.28 0.44 0.26 -0.55 8.42 8.28 1accA1 LYS 729 HA -0.26 0.12 0.67 -0.75 4.32 4.10 1accA1 LYS 729 HB2 -0.21 -0.00 -0.05 -0.04 1.87 1.57 1accA1 LYS 729 HB3 -0.17 0.00 0.01 -0.04 1.79 1.59 1accA1 LYS 729 HG2 -0.86 -0.09 -0.55 -0.04 1.46 -0.08 1accA1 LYS 729 HG3 -0.34 0.05 -0.12 -0.04 1.46 1.01 1accA1 LYS 729 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.51 1accA1 LYS 729 HD3 -0.23 0.01 0.19 -0.04 1.68 1.61 1accA1 LYS 729 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.82 1accA1 LYS 729 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.85 1accA1 LYS 730 H -0.27 0.12 0.14 -0.55 8.42 7.85 1accA1 LYS 730 HA -0.12 0.32 0.59 -0.75 4.32 4.35 1accA1 LYS 730 HB2 -0.72 -0.06 0.14 -0.04 1.87 1.18 1accA1 LYS 730 HB3 -0.61 0.10 0.10 -0.04 1.79 1.34 1accA1 LYS 730 HG2 -0.05 -0.00 0.04 -0.04 1.46 1.41 1accA1 LYS 730 HG3 -0.07 0.11 -0.28 -0.04 1.46 1.17 1accA1 LYS 730 HD2 -0.13 -0.05 -0.14 -0.04 1.69 1.34 1accA1 LYS 730 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.43 1accA1 LYS 730 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1accA1 LYS 730 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1accA1 GLY 731 H -0.04 0.49 0.17 -0.55 8.43 8.50 1accA1 GLY 731 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1accA1 GLY 731 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 1accA1 TYR 732 H -0.12 0.35 -0.07 -0.55 8.29 7.90 1accA1 TYR 732 HA 0.01 0.09 0.47 -0.75 4.56 4.37 1accA1 TYR 732 HB2 0.00 0.04 0.05 -0.04 3.06 3.11 1accA1 TYR 732 HB3 -0.00 -0.04 0.08 -0.04 2.98 2.98 1accA1 TYR 732 HD2 0.00 0.08 -0.17 -0.04 7.15 7.02 1accA1 TYR 732 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1accA1 GLU 733 H -0.47 0.15 -0.26 -0.55 8.60 7.47 1accA1 GLU 733 HA 0.03 0.10 0.56 -0.75 4.29 4.22 1accA1 GLU 733 HB2 -0.24 0.01 0.14 -0.04 2.09 1.96 1accA1 GLU 733 HB3 -0.09 0.05 0.01 -0.04 1.99 1.92 1accA1 GLU 733 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 1accA1 GLU 733 HG3 -0.61 -0.07 0.02 -0.04 2.34 1.64 1accA1 ILE 734 H -0.03 0.30 -0.26 -0.55 8.25 7.71 1accA1 ILE 734 HA 0.09 0.10 0.47 -0.75 4.18 4.10 1accA1 ILE 734 HB 0.07 0.03 -0.02 -0.04 1.89 1.92 1accA1 ILE 734 HG12 0.32 0.00 -0.14 -0.04 1.49 1.64 1accA1 ILE 734 HG13 0.07 0.00 -0.22 -0.04 1.21 1.02 1accA1 ILE 734 HG23 0.12 -0.03 -0.40 -0.04 0.93 0.58 1accA1 ILE 734 HD13 0.22 -0.01 -0.19 -0.04 0.88 0.86 1accA1 GLY 735 H 0.05 0.54 -0.04 -0.55 8.43 8.42 1accA1 GLY 735 HA2 0.05 0.01 0.19 -0.51 4.01 3.75 1accA1 GLY 735 HA3 0.05 0.13 0.18 -0.51 4.01 3.86