============================================================================= 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. TRP 7 1.040 104.803 70.273 26.738 -99.200 -91.000 TRP6 7 1.020 104.211 70.418 29.016 -99.200 -91.000 PHE 39 1.000 99.181 61.886 16.036 -99.200 -91.000 TYR 46 0.840 95.498 41.485 5.394 -99.200 -91.000 HIS 61 0.900 85.172 36.284 17.041 -99.200 -91.000 HIS 73 0.900 102.739 50.823 6.828 -99.200 -91.000 TYR 80 0.840 111.096 55.924 13.575 -99.200 -91.000 PHE 84 1.000 116.467 55.715 22.292 -99.200 -91.000 PHE 87 1.000 104.922 51.284 24.752 -99.200 -91.000 PHE 91 1.000 94.450 44.809 24.680 -99.200 -91.000 TRP 92 1.040 86.686 48.016 26.543 -99.200 -91.000 TRP6 92 1.020 85.660 47.512 28.625 -99.200 -91.000 HIS 102 0.900 90.506 22.360 23.426 -99.200 -91.000 TYR 106 0.840 95.426 22.717 21.510 -99.200 -91.000 TYR 111 0.840 96.784 31.961 21.960 -99.200 -91.000 HIS 120 0.900 115.538 44.377 14.888 -99.200 -91.000 TRP 128 1.040 104.256 47.352 21.542 -99.200 -91.000 TRP6 128 1.020 102.092 46.569 20.943 -99.200 -91.000 TRP 139 1.040 103.938 44.880 28.327 -99.200 -91.000 TRP6 139 1.020 103.014 45.700 26.296 -99.200 -91.000 PHE 153 1.000 96.023 38.309 35.698 -99.200 -91.000 PHE 160 1.000 79.556 33.555 38.417 -99.200 -91.000 TYR 163 0.840 90.085 39.919 36.456 -99.200 -91.000 TRP 168 1.040 82.947 42.139 25.146 -99.200 -91.000 TRP6 168 1.020 84.734 42.432 23.647 -99.200 -91.000 PHE 170 1.000 90.131 49.819 29.283 -99.200 -91.000 TYR 184 0.840 97.344 49.961 36.111 -99.200 -91.000 TYR 220 0.840 85.790 31.924 20.017 -99.200 -91.000 PHE 226 1.000 95.947 48.246 19.884 -99.200 -91.000 PHE 229 1.000 95.650 56.397 26.092 -99.200 -91.000 TYR 242 0.840 86.827 49.525 33.969 -99.200 -91.000 TYR 245 0.840 86.846 52.993 25.871 -99.200 -91.000 PHE 250 1.000 71.213 49.664 22.597 -99.200 -91.000 PHE 254 1.000 78.302 35.697 33.959 -99.200 -91.000 TRP 255 1.040 78.229 35.319 28.119 -99.200 -91.000 TRP6 255 1.020 79.414 33.918 29.610 -99.200 -91.000 TYR 261 0.840 63.216 43.938 23.885 -99.200 -91.000 TYR 265 0.840 69.495 37.105 27.877 -99.200 -91.000 TYR 266 0.840 70.076 28.727 31.357 -99.200 -91.000 TYR 285 0.840 57.173 29.023 46.416 -99.200 -91.000 TYR 287 0.840 62.399 26.407 44.920 -99.200 -91.000 TYR 294 0.840 85.424 20.735 35.939 -99.200 -91.000 TYR 302 0.840 87.458 27.526 42.649 -99.200 -91.000 TYR 303 0.840 83.776 25.671 35.315 -99.200 -91.000 TYR 307 0.840 75.611 27.787 29.715 -99.200 -91.000 PHE 312 1.000 63.545 33.806 34.834 -99.200 -91.000 TYR 317 0.840 52.885 46.301 28.854 -99.200 -91.000 PHE 326 1.000 71.805 45.129 19.930 -99.200 -91.000 PHE 332 1.000 57.597 51.339 30.910 -99.200 -91.000 TYR 336 0.840 55.985 36.183 28.034 -99.200 -91.000 TYR 339 0.840 58.891 24.020 34.100 -99.200 -91.000 HIS 344 0.900 54.096 28.268 31.204 -99.200 -91.000 TYR 348 0.840 51.406 41.030 44.162 -99.200 -91.000 PHE 355 1.000 57.664 35.839 51.946 -99.200 -91.000 TYR 366 0.840 47.286 34.057 39.803 -99.200 -91.000 TYR 374 0.840 48.045 44.606 39.199 -99.200 -91.000 TYR 388 0.840 80.379 43.548 31.708 -99.200 -91.000 TYR 395 0.840 56.537 50.964 36.718 -99.200 -91.000 HIS 408 0.900 61.062 38.121 52.885 -99.200 -91.000 TRP 426 1.040 64.131 47.134 52.735 -99.200 -91.000 TRP6 426 1.020 66.194 46.299 51.948 -99.200 -91.000 TYR 427 0.840 65.425 44.535 46.884 -99.200 -91.000 PHE 428 1.000 62.739 51.497 43.338 -99.200 -91.000 HIS 430 0.900 67.894 49.823 52.603 -99.200 -91.000 TRP 440 1.040 67.506 39.822 39.856 -99.200 -91.000 TRP6 440 1.020 67.244 37.613 40.630 -99.200 -91.000 TYR 441 0.840 76.420 38.541 37.758 -99.200 -91.000 PHE 442 1.000 68.011 39.405 32.869 -99.200 -91.000 TRP 449 1.040 80.908 28.501 31.373 -99.200 -91.000 TRP6 449 1.020 82.086 29.797 32.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8dA1 MET 1 HA -0.00 0.07 0.22 -0.75 4.52 4.06 1a8dA1 MET 1 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.18 1a8dA1 MET 1 HB3 -0.01 -0.02 0.07 -0.04 2.03 2.04 1a8dA1 MET 1 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.62 1a8dA1 MET 1 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.54 1a8dA1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1a8dA1 LYS 2 H -0.02 -0.04 0.04 -0.55 8.42 7.85 1a8dA1 LYS 2 HA -0.01 -0.04 0.36 -0.75 4.32 3.88 1a8dA1 LYS 2 HB2 -0.00 0.19 0.01 -0.04 1.87 2.02 1a8dA1 LYS 2 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1a8dA1 LYS 2 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 1a8dA1 LYS 2 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1a8dA1 LYS 2 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1a8dA1 LYS 2 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 1a8dA1 LYS 2 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1a8dA1 LYS 2 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1a8dA1 ASN 3 H 0.01 0.25 0.03 -0.55 8.53 8.27 1a8dA1 ASN 3 HA 0.03 0.05 0.66 -0.75 4.76 4.75 1a8dA1 ASN 3 HB2 0.03 0.15 -0.06 -0.04 2.88 2.95 1a8dA1 ASN 3 HB3 0.02 -0.00 -0.03 -0.04 2.79 2.73 1a8dA1 ASN 3 HD21 0.12 -0.01 -0.06 -0.04 7.03 7.03 1a8dA1 ASN 3 HD22 0.06 0.03 -0.05 -0.04 7.74 7.74 1a8dA1 LEU 4 H 0.05 0.12 0.09 -0.55 8.37 8.09 1a8dA1 LEU 4 HA 0.07 0.29 0.75 -0.75 4.35 4.71 1a8dA1 LEU 4 HB2 0.09 -0.11 0.14 -0.04 1.64 1.72 1a8dA1 LEU 4 HB3 0.11 0.00 0.26 -0.04 1.64 1.96 1a8dA1 LEU 4 HG 0.06 -0.07 -0.07 -0.04 1.64 1.51 1a8dA1 LEU 4 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 1a8dA1 LEU 4 HD23 0.05 0.02 -0.16 -0.04 0.89 0.76 1a8dA1 ASP 5 H 0.08 -0.02 -0.41 -0.55 8.40 7.51 1a8dA1 ASP 5 HA 0.09 0.14 0.82 -0.75 4.63 4.93 1a8dA1 ASP 5 HB2 0.10 -0.03 -0.00 -0.04 2.71 2.74 1a8dA1 ASP 5 HB3 0.10 0.16 -0.04 -0.04 2.70 2.88 1a8dA1 CYS 6 H 0.12 0.52 0.21 -0.55 8.50 8.80 1a8dA1 CYS 6 HA 0.16 0.05 0.51 -0.75 4.58 4.54 1a8dA1 CYS 6 HB2 0.12 0.04 0.02 -0.04 2.97 3.11 1a8dA1 CYS 6 HB3 0.11 0.06 0.16 -0.04 2.97 3.26 1a8dA1 TRP 7 H 0.32 0.11 0.14 -0.55 7.97 7.99 1a8dA1 TRP 7 HA 0.03 -0.01 0.33 -0.75 4.62 4.21 1a8dA1 TRP 7 HB2 0.03 0.04 0.08 -0.04 3.23 3.34 1a8dA1 TRP 7 HB3 0.04 0.02 0.12 -0.04 3.23 3.36 1a8dA1 TRP 7 HD1 0.03 0.02 -0.09 -0.04 7.22 7.13 1a8dA1 TRP 7 HE1 0.02 0.01 -0.11 -0.04 10.20 10.07 1a8dA1 TRP 7 HE3 0.02 0.08 -0.01 -0.04 7.59 7.64 1a8dA1 TRP 7 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1a8dA1 TRP 7 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.10 1a8dA1 TRP 7 HH2 0.01 0.06 0.02 -0.04 7.19 7.24 1a8dA1 VAL 8 H -0.41 0.01 0.09 -0.55 8.24 7.38 1a8dA1 VAL 8 HA -0.36 0.32 0.94 -0.75 4.13 4.27 1a8dA1 VAL 8 HB -0.29 -0.11 -0.11 -0.04 2.12 1.57 1a8dA1 VAL 8 HG13 -0.09 0.04 -0.16 -0.04 0.97 0.72 1a8dA1 VAL 8 HG23 -0.19 -0.02 -0.07 -0.04 0.95 0.63 1a8dA1 ASP 9 H -1.37 0.08 -0.05 -0.55 8.40 6.50 1a8dA1 ASP 9 HA -1.40 0.04 0.29 -0.75 4.63 2.81 1a8dA1 ASP 9 HB2 -0.61 0.42 0.58 -0.04 2.71 3.06 1a8dA1 ASP 9 HB3 -0.28 -0.04 0.07 -0.04 2.70 2.41 1a8dA1 ASN 10 H -0.31 0.26 -0.39 -0.55 8.53 7.55 1a8dA1 ASN 10 HA -0.09 0.05 0.41 -0.75 4.76 4.38 1a8dA1 ASN 10 HB2 -0.12 0.05 0.03 -0.04 2.88 2.81 1a8dA1 ASN 10 HB3 -0.07 -0.11 0.02 -0.04 2.79 2.58 1a8dA1 ASN 10 HD21 -0.06 0.07 -0.01 -0.04 7.03 6.99 1a8dA1 ASN 10 HD22 -0.06 -0.08 0.00 -0.04 7.74 7.57 1a8dA1 GLU 11 H -0.03 0.27 0.23 -0.55 8.60 8.52 1a8dA1 GLU 11 HA -0.03 0.18 0.64 -0.75 4.29 4.33 1a8dA1 GLU 11 HB2 0.04 0.00 0.13 -0.04 2.09 2.22 1a8dA1 GLU 11 HB3 0.06 0.03 -0.02 -0.04 1.99 2.02 1a8dA1 GLU 11 HG2 0.06 0.07 0.05 -0.04 2.34 2.48 1a8dA1 GLU 11 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.13 1a8dA1 GLU 12 H -0.03 -0.04 -0.42 -0.55 8.60 7.56 1a8dA1 GLU 12 HA -0.02 0.28 0.93 -0.75 4.29 4.73 1a8dA1 GLU 12 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.06 1a8dA1 GLU 12 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 1a8dA1 GLU 12 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 1a8dA1 GLU 12 HG3 -0.01 0.06 -0.03 -0.04 2.34 2.33 1a8dA1 ASP 13 H -0.03 0.08 0.04 -0.55 8.40 7.94 1a8dA1 ASP 13 HA -0.03 0.10 0.27 -0.75 4.63 4.21 1a8dA1 ASP 13 HB2 -0.03 0.08 0.13 -0.04 2.71 2.86 1a8dA1 ASP 13 HB3 -0.03 -0.11 0.14 -0.04 2.70 2.66 1a8dA1 ILE 14 H -0.04 0.21 0.23 -0.55 8.25 8.11 1a8dA1 ILE 14 HA -0.05 0.10 0.31 -0.75 4.18 3.79 1a8dA1 ILE 14 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 1a8dA1 ILE 14 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.38 1a8dA1 ILE 14 HG13 -0.04 0.07 0.09 -0.04 1.21 1.29 1a8dA1 ILE 14 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 1a8dA1 ILE 14 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.68 1a8dA1 ASP 15 H -0.04 0.08 -0.22 -0.55 8.40 7.68 1a8dA1 ASP 15 HA -0.03 0.13 0.29 -0.75 4.63 4.26 1a8dA1 ASP 15 HB2 -0.03 -0.06 0.03 -0.04 2.71 2.60 1a8dA1 ASP 15 HB3 -0.03 0.08 -0.06 -0.04 2.70 2.64 1a8dA1 VAL 16 H -0.03 0.05 -0.35 -0.55 8.24 7.36 1a8dA1 VAL 16 HA -0.03 0.11 0.46 -0.75 4.13 3.92 1a8dA1 VAL 16 HB -0.04 0.07 0.09 -0.04 2.12 2.19 1a8dA1 VAL 16 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.77 1a8dA1 VAL 16 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 1a8dA1 ILE 17 H -0.04 0.47 -0.18 -0.55 8.25 7.95 1a8dA1 ILE 17 HA -0.04 0.05 0.44 -0.75 4.18 3.88 1a8dA1 ILE 17 HB -0.04 0.05 0.05 -0.04 1.89 1.91 1a8dA1 ILE 17 HG12 -0.06 0.12 -0.01 -0.04 1.49 1.51 1a8dA1 ILE 17 HG13 -0.05 -0.03 -0.14 -0.04 1.21 0.95 1a8dA1 ILE 17 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1a8dA1 ILE 17 HD13 -0.04 -0.07 -0.36 -0.04 0.88 0.38 1a8dA1 LEU 18 H -0.01 0.53 -0.21 -0.55 8.37 8.14 1a8dA1 LEU 18 HA 0.11 -0.03 0.19 -0.75 4.35 3.87 1a8dA1 LEU 18 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 1a8dA1 LEU 18 HB3 0.16 0.01 -0.05 -0.04 1.64 1.72 1a8dA1 LEU 18 HG -0.05 0.12 0.02 -0.04 1.64 1.69 1a8dA1 LEU 18 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1a8dA1 LEU 18 HD23 -0.20 -0.02 -0.09 -0.04 0.89 0.54 1a8dA1 LYS 19 H 0.03 0.44 -0.23 -0.55 8.42 8.10 1a8dA1 LYS 19 HA 0.05 0.04 0.38 -0.75 4.32 4.04 1a8dA1 LYS 19 HB2 -0.00 0.06 0.20 -0.04 1.87 2.09 1a8dA1 LYS 19 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 1a8dA1 LYS 19 HG2 -0.01 0.00 0.01 -0.04 1.46 1.43 1a8dA1 LYS 19 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1a8dA1 LYS 19 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1a8dA1 LYS 19 HD3 -0.02 0.09 -0.05 -0.04 1.68 1.67 1a8dA1 LYS 19 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1a8dA1 LYS 19 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1a8dA1 LYS 20 H 0.01 0.56 -0.04 -0.55 8.42 8.39 1a8dA1 LYS 20 HA 0.02 0.05 0.42 -0.75 4.32 4.05 1a8dA1 LYS 20 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 1a8dA1 LYS 20 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.69 1a8dA1 LYS 20 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.41 1a8dA1 LYS 20 HG3 -0.07 -0.10 0.02 -0.04 1.46 1.27 1a8dA1 LYS 20 HD2 -0.05 0.05 0.08 -0.04 1.69 1.73 1a8dA1 LYS 20 HD3 -0.04 -0.01 0.04 -0.04 1.68 1.63 1a8dA1 LYS 20 HE2 -0.14 0.14 0.07 -0.04 2.99 3.01 1a8dA1 LYS 20 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 1a8dA1 SER 21 H 0.11 0.48 -0.39 -0.55 8.46 8.11 1a8dA1 SER 21 HA 0.10 0.15 0.63 -0.75 4.49 4.62 1a8dA1 SER 21 HB2 0.15 -0.25 0.06 -0.04 3.95 3.87 1a8dA1 SER 21 HB3 0.08 0.01 -0.05 -0.04 3.93 3.92 1a8dA1 THR 22 H 0.09 0.47 -0.40 -0.55 8.28 7.90 1a8dA1 THR 22 HA -0.25 0.03 0.79 -0.75 4.39 4.21 1a8dA1 THR 22 HB 0.00 0.18 0.23 -0.04 4.32 4.69 1a8dA1 THR 22 HG23 -0.16 -0.05 -0.11 -0.04 1.22 0.86 1a8dA1 ILE 23 H -0.12 0.62 0.51 -0.55 8.25 8.71 1a8dA1 ILE 23 HA 0.08 0.24 0.97 -0.75 4.18 4.72 1a8dA1 ILE 23 HB -0.31 -0.09 0.10 -0.04 1.89 1.56 1a8dA1 ILE 23 HG12 -0.03 -0.00 -0.20 -0.04 1.49 1.22 1a8dA1 ILE 23 HG13 -0.06 -0.01 -0.19 -0.04 1.21 0.91 1a8dA1 ILE 23 HG23 -0.22 0.02 -0.12 -0.04 0.93 0.56 1a8dA1 ILE 23 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.70 1a8dA1 LEU 24 H -0.10 0.43 0.31 -0.55 8.37 8.46 1a8dA1 LEU 24 HA 0.08 -0.02 0.52 -0.75 4.35 4.17 1a8dA1 LEU 24 HB2 0.05 0.14 -0.03 -0.04 1.64 1.77 1a8dA1 LEU 24 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 1a8dA1 LEU 24 HG 0.13 0.04 -0.26 -0.04 1.64 1.51 1a8dA1 LEU 24 HD13 0.13 -0.04 -0.02 -0.04 0.93 0.96 1a8dA1 LEU 24 HD23 0.32 0.01 -0.14 -0.04 0.89 1.05 1a8dA1 ASN 25 H 0.07 0.03 0.06 -0.55 8.53 8.14 1a8dA1 ASN 25 HA 0.01 0.28 0.85 -0.75 4.76 5.15 1a8dA1 ASN 25 HB2 -0.02 0.06 -0.27 -0.04 2.88 2.61 1a8dA1 ASN 25 HB3 0.04 -0.21 -0.01 -0.04 2.79 2.58 1a8dA1 ASN 25 HD21 0.07 0.03 -0.09 -0.04 7.03 7.00 1a8dA1 ASN 25 HD22 0.02 0.01 -0.12 -0.04 7.74 7.62 1a8dA1 LEU 26 H 0.15 0.87 0.22 -0.55 8.37 9.06 1a8dA1 LEU 26 HA 0.12 0.24 0.63 -0.75 4.35 4.58 1a8dA1 LEU 26 HB2 0.24 -0.07 0.18 -0.04 1.64 1.96 1a8dA1 LEU 26 HB3 0.16 0.01 -0.00 -0.04 1.64 1.77 1a8dA1 LEU 26 HG 0.35 0.04 -0.06 -0.04 1.64 1.93 1a8dA1 LEU 26 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.96 1a8dA1 LEU 26 HD23 0.14 -0.02 -0.25 -0.04 0.89 0.72 1a8dA1 ASP 27 H 0.09 0.56 0.47 -0.55 8.40 8.96 1a8dA1 ASP 27 HA 0.09 0.15 0.86 -0.75 4.63 4.98 1a8dA1 ASP 27 HB2 0.07 0.03 -0.11 -0.04 2.71 2.65 1a8dA1 ASP 27 HB3 0.06 -0.02 -0.02 -0.04 2.70 2.67 1a8dA1 ILE 28 H 0.05 0.25 0.15 -0.55 8.25 8.15 1a8dA1 ILE 28 HA 0.05 0.38 0.97 -0.75 4.18 4.82 1a8dA1 ILE 28 HB 0.04 -0.02 0.09 -0.04 1.89 1.96 1a8dA1 ILE 28 HG12 0.07 0.06 -0.34 -0.04 1.49 1.24 1a8dA1 ILE 28 HG13 0.07 -0.03 -0.20 -0.04 1.21 1.01 1a8dA1 ILE 28 HG23 0.05 -0.02 -0.32 -0.04 0.93 0.60 1a8dA1 ILE 28 HD13 0.08 0.00 -0.37 -0.04 0.88 0.55 1a8dA1 ASN 29 H 0.04 0.64 0.19 -0.55 8.53 8.85 1a8dA1 ASN 29 HA 0.03 0.13 0.89 -0.75 4.76 5.06 1a8dA1 ASN 29 HB2 0.03 0.05 0.02 -0.04 2.88 2.94 1a8dA1 ASN 29 HB3 0.02 0.01 0.03 -0.04 2.79 2.81 1a8dA1 ASN 29 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 1a8dA1 ASN 29 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 1a8dA1 ASN 30 H 0.03 0.17 0.13 -0.55 8.53 8.31 1a8dA1 ASN 30 HA 0.03 0.04 0.32 -0.75 4.76 4.39 1a8dA1 ASN 30 HB2 0.02 0.15 0.07 -0.04 2.88 3.08 1a8dA1 ASN 30 HB3 0.02 0.03 0.18 -0.04 2.79 2.98 1a8dA1 ASN 30 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1a8dA1 ASN 30 HD22 0.02 0.01 0.08 -0.04 7.74 7.81 1a8dA1 ASP 31 H 0.03 0.01 -0.42 -0.55 8.40 7.48 1a8dA1 ASP 31 HA 0.04 -0.03 0.13 -0.75 4.63 4.01 1a8dA1 ASP 31 HB2 0.02 0.21 -0.30 -0.04 2.71 2.61 1a8dA1 ASP 31 HB3 0.03 0.03 0.17 -0.04 2.70 2.88 1a8dA1 ILE 32 H 0.03 0.31 -0.36 -0.55 8.25 7.68 1a8dA1 ILE 32 HA 0.02 0.17 0.89 -0.75 4.18 4.51 1a8dA1 ILE 32 HB 0.02 0.13 0.08 -0.04 1.89 2.08 1a8dA1 ILE 32 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.39 1a8dA1 ILE 32 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1a8dA1 ILE 32 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 1a8dA1 ILE 32 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 1a8dA1 ILE 33 H 0.03 0.18 0.11 -0.55 8.25 8.02 1a8dA1 ILE 33 HA 0.06 0.26 0.87 -0.75 4.18 4.61 1a8dA1 ILE 33 HB 0.05 -0.01 0.06 -0.04 1.89 1.94 1a8dA1 ILE 33 HG12 0.07 -0.01 -0.15 -0.04 1.49 1.36 1a8dA1 ILE 33 HG13 0.05 -0.03 -0.13 -0.04 1.21 1.07 1a8dA1 ILE 33 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1a8dA1 ILE 33 HD13 0.07 0.01 -0.09 -0.04 0.88 0.82 1a8dA1 SER 34 H 0.06 0.53 0.40 -0.55 8.46 8.91 1a8dA1 SER 34 HA 0.05 0.13 0.61 -0.75 4.49 4.53 1a8dA1 SER 34 HB2 0.04 -0.02 0.12 -0.04 3.95 4.05 1a8dA1 SER 34 HB3 0.03 0.07 -0.30 -0.04 3.93 3.69 1a8dA1 ASP 35 H 0.06 0.25 0.16 -0.55 8.40 8.32 1a8dA1 ASP 35 HA 0.09 0.23 0.79 -0.75 4.63 4.98 1a8dA1 ASP 35 HB2 0.10 0.07 0.02 -0.04 2.71 2.86 1a8dA1 ASP 35 HB3 0.08 0.20 0.20 -0.04 2.70 3.14 1a8dA1 ILE 36 H 0.06 0.75 0.31 -0.55 8.25 8.82 1a8dA1 ILE 36 HA 0.03 0.19 0.88 -0.75 4.18 4.52 1a8dA1 ILE 36 HB 0.02 0.01 0.15 -0.04 1.89 2.03 1a8dA1 ILE 36 HG12 0.06 0.17 -0.01 -0.04 1.49 1.67 1a8dA1 ILE 36 HG13 0.04 -0.02 -0.14 -0.04 1.21 1.05 1a8dA1 ILE 36 HG23 0.04 0.00 -0.16 -0.04 0.93 0.76 1a8dA1 ILE 36 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.81 1a8dA1 SER 37 H 0.07 -0.03 -0.11 -0.55 8.46 7.85 1a8dA1 SER 37 HA 0.03 0.20 0.33 -0.75 4.49 4.30 1a8dA1 SER 37 HB2 0.26 0.29 -0.25 -0.04 3.95 4.20 1a8dA1 SER 37 HB3 0.10 -0.12 -0.27 -0.04 3.93 3.60 1a8dA1 GLY 38 H 0.01 -0.04 -0.35 -0.55 8.43 7.50 1a8dA1 GLY 38 HA2 -0.09 0.05 0.23 -0.51 4.01 3.69 1a8dA1 GLY 38 HA3 -0.22 0.29 0.73 -0.51 4.01 4.30 1a8dA1 PHE 39 H 0.14 0.03 -0.21 -0.55 8.34 7.74 1a8dA1 PHE 39 HA 0.01 0.26 0.66 -0.75 4.62 4.79 1a8dA1 PHE 39 HB2 0.02 0.00 0.04 -0.04 3.15 3.16 1a8dA1 PHE 39 HB3 0.02 -0.09 0.06 -0.04 3.06 3.01 1a8dA1 PHE 39 HD2 0.01 -0.09 -0.06 -0.04 7.28 7.10 1a8dA1 PHE 39 HE2 0.01 0.18 0.03 -0.04 7.38 7.56 1a8dA1 PHE 39 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 1a8dA1 ASN 40 H 0.08 -0.09 -0.25 -0.55 8.53 7.72 1a8dA1 ASN 40 HA 0.06 0.09 0.27 -0.75 4.76 4.42 1a8dA1 ASN 40 HB2 0.05 0.14 -0.24 -0.04 2.88 2.79 1a8dA1 ASN 40 HB3 0.04 -0.01 0.16 -0.04 2.79 2.95 1a8dA1 ASN 40 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.92 1a8dA1 ASN 40 HD22 0.00 0.04 -0.14 -0.04 7.74 7.60 1a8dA1 SER 41 H 0.12 -0.07 -0.15 -0.55 8.46 7.82 1a8dA1 SER 41 HA 0.09 0.11 0.70 -0.75 4.49 4.64 1a8dA1 SER 41 HB2 0.10 -0.08 -0.03 -0.04 3.95 3.89 1a8dA1 SER 41 HB3 0.09 0.35 -0.04 -0.04 3.93 4.29 1a8dA1 SER 42 H 0.09 0.21 0.23 -0.55 8.46 8.45 1a8dA1 SER 42 HA 0.05 0.12 0.72 -0.75 4.49 4.62 1a8dA1 SER 42 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1a8dA1 SER 42 HB3 0.02 0.02 0.18 -0.04 3.93 4.11 1a8dA1 VAL 43 H 0.03 0.24 0.21 -0.55 8.24 8.17 1a8dA1 VAL 43 HA 0.06 0.23 0.95 -0.75 4.13 4.62 1a8dA1 VAL 43 HB 0.04 0.13 0.08 -0.04 2.12 2.33 1a8dA1 VAL 43 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 1a8dA1 VAL 43 HG23 0.08 -0.01 -0.30 -0.04 0.95 0.69 1a8dA1 ILE 44 H 0.04 0.75 0.36 -0.55 8.25 8.85 1a8dA1 ILE 44 HA -0.08 0.20 1.07 -0.75 4.18 4.62 1a8dA1 ILE 44 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 1a8dA1 ILE 44 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.38 1a8dA1 ILE 44 HG13 -0.06 -0.00 -0.03 -0.04 1.21 1.09 1a8dA1 ILE 44 HG23 -0.48 0.00 -0.14 -0.04 0.93 0.27 1a8dA1 ILE 44 HD13 -0.05 0.01 -0.29 -0.04 0.88 0.52 1a8dA1 THR 45 H -0.12 0.21 0.18 -0.55 8.28 8.01 1a8dA1 THR 45 HA 0.03 0.15 1.10 -0.75 4.39 4.92 1a8dA1 THR 45 HB -0.02 -0.00 0.22 -0.04 4.32 4.47 1a8dA1 THR 45 HG23 0.04 0.05 -0.00 -0.04 1.22 1.26 1a8dA1 TYR 46 H 0.23 0.64 0.38 -0.55 8.29 8.99 1a8dA1 TYR 46 HA 0.01 0.09 0.60 -0.75 4.56 4.50 1a8dA1 TYR 46 HB2 0.00 -0.04 0.18 -0.04 3.06 3.17 1a8dA1 TYR 46 HB3 -0.00 0.01 0.19 -0.04 2.98 3.15 1a8dA1 TYR 46 HD2 -0.00 0.06 -0.05 -0.04 7.15 7.12 1a8dA1 TYR 46 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.72 1a8dA1 PRO 47 HA 0.03 0.11 0.26 -0.51 4.44 4.33 1a8dA1 PRO 47 HB2 0.05 -0.02 0.05 -0.04 2.28 2.32 1a8dA1 PRO 47 HB3 0.03 0.01 0.14 -0.04 2.02 2.17 1a8dA1 PRO 47 HG2 0.07 -0.01 0.13 -0.04 2.03 2.18 1a8dA1 PRO 47 HG3 0.04 0.05 0.16 -0.04 2.03 2.24 1a8dA1 PRO 47 HD2 0.17 0.07 0.29 -0.04 3.68 4.17 1a8dA1 PRO 47 HD3 0.19 0.09 0.32 -0.04 3.65 4.20 1a8dA1 ASP 48 H 0.08 0.55 -0.12 -0.55 8.40 8.36 1a8dA1 ASP 48 HA 0.04 0.24 0.86 -0.75 4.63 5.02 1a8dA1 ASP 48 HB2 0.03 -0.08 -0.12 -0.04 2.71 2.50 1a8dA1 ASP 48 HB3 0.03 -0.11 -0.27 -0.04 2.70 2.31 1a8dA1 ALA 49 H 0.08 0.44 -0.07 -0.55 8.40 8.30 1a8dA1 ALA 49 HA 0.06 0.09 0.96 -0.75 4.34 4.69 1a8dA1 ALA 49 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 1a8dA1 GLN 50 H 0.10 0.52 0.28 -0.55 8.47 8.82 1a8dA1 GLN 50 HA 0.07 0.15 0.62 -0.75 4.36 4.45 1a8dA1 GLN 50 HB2 0.21 -0.03 0.02 -0.04 2.15 2.32 1a8dA1 GLN 50 HB3 0.08 -0.02 0.05 -0.04 2.02 2.09 1a8dA1 GLN 50 HG2 0.06 0.00 -0.12 -0.04 2.40 2.31 1a8dA1 GLN 50 HG3 0.09 0.20 -0.02 -0.04 2.39 2.61 1a8dA1 GLN 50 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 1a8dA1 GLN 50 HE22 0.04 0.01 -0.01 -0.04 7.69 7.70 1a8dA1 LEU 51 H 0.06 0.17 0.18 -0.55 8.37 8.24 1a8dA1 LEU 51 HA 0.11 0.37 1.18 -0.75 4.35 5.26 1a8dA1 LEU 51 HB2 0.05 -0.03 0.09 -0.04 1.64 1.70 1a8dA1 LEU 51 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.62 1a8dA1 LEU 51 HG 0.06 0.03 -0.15 -0.04 1.64 1.54 1a8dA1 LEU 51 HD13 0.04 0.00 -0.07 -0.04 0.93 0.87 1a8dA1 LEU 51 HD23 0.08 0.03 -0.21 -0.04 0.89 0.74 1a8dA1 VAL 52 H 0.12 0.46 0.25 -0.55 8.24 8.51 1a8dA1 VAL 52 HA 0.04 0.18 0.84 -0.75 4.13 4.44 1a8dA1 VAL 52 HB 0.05 0.07 0.04 -0.04 2.12 2.25 1a8dA1 VAL 52 HG13 -0.23 -0.02 -0.28 -0.04 0.97 0.40 1a8dA1 VAL 52 HG23 0.25 0.05 -0.29 -0.04 0.95 0.92 1a8dA1 PRO 53 HA 0.05 0.09 0.61 -0.51 4.44 4.68 1a8dA1 PRO 53 HB2 0.12 0.04 0.02 -0.04 2.28 2.41 1a8dA1 PRO 53 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 1a8dA1 PRO 53 HG2 0.13 0.05 0.07 -0.04 2.03 2.25 1a8dA1 PRO 53 HG3 0.15 0.03 0.09 -0.04 2.03 2.25 1a8dA1 PRO 53 HD2 0.09 0.10 0.17 -0.04 3.68 4.01 1a8dA1 PRO 53 HD3 0.07 0.12 0.20 -0.04 3.65 4.00 1a8dA1 GLY 54 H -0.11 0.52 0.26 -0.55 8.43 8.56 1a8dA1 GLY 54 HA2 -0.50 0.19 0.62 -0.51 4.01 3.81 1a8dA1 GLY 54 HA3 -0.33 -0.06 -0.11 -0.51 4.01 3.00 1a8dA1 ILE 55 H -1.04 0.07 -0.01 -0.55 8.25 6.73 1a8dA1 ILE 55 HA -0.76 0.27 0.40 -0.75 4.18 3.33 1a8dA1 ILE 55 HB -1.66 -0.06 0.05 -0.04 1.89 0.17 1a8dA1 ILE 55 HG12 -1.80 -0.05 -0.07 -0.04 1.49 -0.47 1a8dA1 ILE 55 HG13 -0.68 0.08 0.08 -0.04 1.21 0.65 1a8dA1 ILE 55 HG23 -1.07 -0.01 -0.11 -0.04 0.93 -0.31 1a8dA1 ILE 55 HD13 -0.73 0.04 -0.00 -0.04 0.88 0.15 1a8dA1 ASN 56 H -0.36 -0.05 -0.49 -0.55 8.53 7.08 1a8dA1 ASN 56 HA -0.16 0.11 0.55 -0.75 4.76 4.51 1a8dA1 ASN 56 HB2 -0.16 0.27 -0.13 -0.04 2.88 2.81 1a8dA1 ASN 56 HB3 -0.10 -0.08 0.10 -0.04 2.79 2.68 1a8dA1 ASN 56 HD21 -0.03 -0.05 0.04 -0.04 7.03 6.95 1a8dA1 ASN 56 HD22 0.02 0.02 0.07 -0.04 7.74 7.81 1a8dA1 GLY 57 H -0.12 0.30 0.05 -0.55 8.43 8.12 1a8dA1 GLY 57 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 1a8dA1 GLY 57 HA3 -0.02 0.17 0.88 -0.51 4.01 4.53 1a8dA1 LYS 58 H 0.00 0.17 0.18 -0.55 8.42 8.22 1a8dA1 LYS 58 HA 0.01 0.24 0.94 -0.75 4.32 4.76 1a8dA1 LYS 58 HB2 0.04 -0.07 0.01 -0.04 1.87 1.81 1a8dA1 LYS 58 HB3 0.06 0.08 0.06 -0.04 1.79 1.95 1a8dA1 LYS 58 HG2 0.06 0.08 -0.18 -0.04 1.46 1.38 1a8dA1 LYS 58 HG3 0.05 -0.11 -0.15 -0.04 1.46 1.21 1a8dA1 LYS 58 HD2 0.05 -0.11 -0.08 -0.04 1.69 1.51 1a8dA1 LYS 58 HD3 0.05 0.05 -0.11 -0.04 1.68 1.64 1a8dA1 LYS 58 HE2 0.06 0.06 -0.12 -0.04 2.99 2.95 1a8dA1 LYS 58 HE3 0.06 -0.03 -0.08 -0.04 2.99 2.89 1a8dA1 ALA 59 H 0.10 0.65 0.22 -0.55 8.40 8.83 1a8dA1 ALA 59 HA 0.09 0.09 0.82 -0.75 4.34 4.59 1a8dA1 ALA 59 HB3 0.15 0.02 -0.21 -0.04 1.41 1.33 1a8dA1 ILE 60 H 0.23 0.59 0.33 -0.55 8.25 8.86 1a8dA1 ILE 60 HA 0.16 0.24 0.64 -0.75 4.18 4.46 1a8dA1 ILE 60 HB 0.17 0.04 0.23 -0.04 1.89 2.28 1a8dA1 ILE 60 HG12 0.11 0.04 -0.08 -0.04 1.49 1.51 1a8dA1 ILE 60 HG13 0.14 -0.09 0.02 -0.04 1.21 1.24 1a8dA1 ILE 60 HG23 0.09 0.00 -0.17 -0.04 0.93 0.82 1a8dA1 ILE 60 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 1a8dA1 HIS 61 H 0.20 0.68 0.30 -0.55 8.41 9.04 1a8dA1 HIS 61 HA 0.11 0.20 1.00 -0.75 4.63 5.19 1a8dA1 HIS 61 HB2 0.08 -0.02 -0.20 -0.04 3.26 3.08 1a8dA1 HIS 61 HB3 0.04 -0.10 -0.01 -0.04 3.20 3.09 1a8dA1 HIS 61 HD2 -0.05 -0.05 -0.18 -0.04 6.97 6.64 1a8dA1 HIS 61 HE1 -0.24 -0.03 -0.18 -0.04 7.75 7.25 1a8dA1 LEU 62 H -0.17 0.78 0.36 -0.55 8.37 8.79 1a8dA1 LEU 62 HA -0.05 0.12 0.95 -0.75 4.35 4.63 1a8dA1 LEU 62 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.64 1a8dA1 LEU 62 HB3 -0.03 0.07 0.06 -0.04 1.64 1.70 1a8dA1 LEU 62 HG 0.02 -0.06 -0.24 -0.04 1.64 1.32 1a8dA1 LEU 62 HD13 -0.00 -0.03 -0.22 -0.04 0.93 0.63 1a8dA1 LEU 62 HD23 0.02 0.06 -0.18 -0.04 0.89 0.74 1a8dA1 VAL 63 H -0.05 0.18 0.27 -0.55 8.24 8.08 1a8dA1 VAL 63 HA -0.03 0.27 0.92 -0.75 4.13 4.53 1a8dA1 VAL 63 HB 0.00 -0.01 0.15 -0.04 2.12 2.21 1a8dA1 VAL 63 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1a8dA1 VAL 63 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.89 1a8dA1 ASN 64 H -0.03 0.28 0.10 -0.55 8.53 8.33 1a8dA1 ASN 64 HA -0.07 0.15 0.59 -0.75 4.76 4.68 1a8dA1 ASN 64 HB2 -0.12 0.15 0.04 -0.04 2.88 2.90 1a8dA1 ASN 64 HB3 -0.09 0.06 0.25 -0.04 2.79 2.97 1a8dA1 ASN 64 HD21 -0.21 0.29 -0.26 -0.04 7.03 6.80 1a8dA1 ASN 64 HD22 -0.23 0.32 -0.37 -0.04 7.74 7.42 1a8dA1 ASN 65 H -0.04 0.45 0.01 -0.55 8.53 8.41 1a8dA1 ASN 65 HA -0.04 0.19 0.48 -0.75 4.76 4.63 1a8dA1 ASN 65 HB2 -0.02 -0.10 0.16 -0.04 2.88 2.88 1a8dA1 ASN 65 HB3 -0.02 0.17 0.04 -0.04 2.79 2.94 1a8dA1 ASN 65 HD21 0.00 0.05 -0.09 -0.04 7.03 6.95 1a8dA1 ASN 65 HD22 -0.01 0.08 -0.17 -0.04 7.74 7.60 1a8dA1 GLU 66 H -0.04 0.18 0.13 -0.55 8.60 8.33 1a8dA1 GLU 66 HA -0.07 0.20 0.21 -0.75 4.29 3.88 1a8dA1 GLU 66 HB2 -0.09 0.03 0.12 -0.04 2.09 2.12 1a8dA1 GLU 66 HB3 -0.06 0.03 0.08 -0.04 1.99 1.99 1a8dA1 GLU 66 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.24 1a8dA1 GLU 66 HG3 -0.05 0.02 -0.13 -0.04 2.34 2.14 1a8dA1 SER 67 H -0.02 0.03 -0.52 -0.55 8.46 7.40 1a8dA1 SER 67 HA -0.01 0.21 0.77 -0.75 4.49 4.71 1a8dA1 SER 67 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 1a8dA1 SER 67 HB3 0.05 -0.08 0.12 -0.04 3.93 3.97 1a8dA1 SER 68 H -0.03 0.50 -0.31 -0.55 8.46 8.07 1a8dA1 SER 68 HA 0.04 0.07 0.36 -0.75 4.49 4.20 1a8dA1 SER 68 HB2 0.00 -0.08 -0.02 -0.04 3.95 3.81 1a8dA1 SER 68 HB3 -0.02 0.20 0.31 -0.04 3.93 4.38 1a8dA1 GLU 69 H 0.10 0.24 0.01 -0.55 8.60 8.41 1a8dA1 GLU 69 HA 0.02 0.26 0.62 -0.75 4.29 4.43 1a8dA1 GLU 69 HB2 -0.03 0.01 0.03 -0.04 2.09 2.05 1a8dA1 GLU 69 HB3 -0.07 0.11 -0.11 -0.04 1.99 1.87 1a8dA1 GLU 69 HG2 -0.21 -0.05 -0.30 -0.04 2.34 1.74 1a8dA1 GLU 69 HG3 -0.09 -0.07 -0.20 -0.04 2.34 1.93 1a8dA1 VAL 70 H 0.03 0.58 0.33 -0.55 8.24 8.64 1a8dA1 VAL 70 HA 0.13 0.24 1.05 -0.75 4.13 4.80 1a8dA1 VAL 70 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 1a8dA1 VAL 70 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.77 1a8dA1 VAL 70 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.85 1a8dA1 ILE 71 H 0.13 0.67 0.33 -0.55 8.25 8.82 1a8dA1 ILE 71 HA 0.03 0.29 1.13 -0.75 4.18 4.89 1a8dA1 ILE 71 HB 0.21 -0.02 0.14 -0.04 1.89 2.18 1a8dA1 ILE 71 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 1a8dA1 ILE 71 HG13 0.10 -0.07 -0.34 -0.04 1.21 0.86 1a8dA1 ILE 71 HG23 0.08 -0.01 -0.26 -0.04 0.93 0.70 1a8dA1 ILE 71 HD13 0.13 0.00 -0.10 -0.04 0.88 0.87 1a8dA1 VAL 72 H 0.03 0.71 0.35 -0.55 8.24 8.77 1a8dA1 VAL 72 HA 0.08 0.26 1.02 -0.75 4.13 4.74 1a8dA1 VAL 72 HB 0.09 -0.04 0.17 -0.04 2.12 2.29 1a8dA1 VAL 72 HG13 0.11 0.00 -0.28 -0.04 0.97 0.76 1a8dA1 VAL 72 HG23 0.10 0.00 -0.15 -0.04 0.95 0.87 1a8dA1 HIS 73 H 0.16 0.62 0.22 -0.55 8.41 8.86 1a8dA1 HIS 73 HA 0.00 0.12 0.79 -0.75 4.63 4.79 1a8dA1 HIS 73 HB2 0.02 -0.02 0.05 -0.04 3.26 3.26 1a8dA1 HIS 73 HB3 0.01 -0.09 0.19 -0.04 3.20 3.26 1a8dA1 HIS 73 HD2 -0.00 0.05 -0.17 -0.04 6.97 6.80 1a8dA1 HIS 73 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 1a8dA1 LYS 74 H -0.19 0.63 0.32 -0.55 8.42 8.63 1a8dA1 LYS 74 HA 0.01 -0.09 0.19 -0.75 4.32 3.68 1a8dA1 LYS 74 HB2 -0.14 0.06 0.19 -0.04 1.87 1.94 1a8dA1 LYS 74 HB3 -0.09 -0.02 -0.08 -0.04 1.79 1.56 1a8dA1 LYS 74 HG2 0.01 -0.10 -0.05 -0.04 1.46 1.28 1a8dA1 LYS 74 HG3 -0.05 0.07 0.02 -0.04 1.46 1.46 1a8dA1 LYS 74 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 1a8dA1 LYS 74 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.49 1a8dA1 LYS 74 HE2 -0.11 0.09 -0.16 -0.04 2.99 2.77 1a8dA1 LYS 74 HE3 -0.15 -0.07 0.14 -0.04 2.99 2.87 1a8dA1 ALA 75 H 0.03 0.02 0.18 -0.55 8.40 8.08 1a8dA1 ALA 75 HA 0.07 0.14 0.56 -0.75 4.34 4.36 1a8dA1 ALA 75 HB3 0.09 -0.00 0.04 -0.04 1.41 1.50 1a8dA1 MET 76 H 0.03 0.17 0.20 -0.55 8.47 8.33 1a8dA1 MET 76 HA -0.09 0.13 0.38 -0.75 4.52 4.18 1a8dA1 MET 76 HB2 0.02 0.01 0.21 -0.04 2.15 2.35 1a8dA1 MET 76 HB3 0.02 0.03 0.01 -0.04 2.03 2.04 1a8dA1 MET 76 HG2 0.01 -0.00 0.06 -0.04 2.63 2.65 1a8dA1 MET 76 HG3 -0.02 0.04 0.08 -0.04 2.56 2.62 1a8dA1 MET 76 HE3 0.04 -0.00 0.02 -0.04 2.10 2.12 1a8dA1 ASP 77 H 0.04 0.11 -0.13 -0.55 8.40 7.88 1a8dA1 ASP 77 HA 0.01 0.11 0.43 -0.75 4.63 4.43 1a8dA1 ASP 77 HB2 0.17 0.00 0.05 -0.04 2.71 2.89 1a8dA1 ASP 77 HB3 0.09 0.05 0.09 -0.04 2.70 2.89 1a8dA1 ILE 78 H -0.12 0.39 -0.49 -0.55 8.25 7.49 1a8dA1 ILE 78 HA -0.19 0.27 1.06 -0.75 4.18 4.56 1a8dA1 ILE 78 HB -0.21 -0.03 0.13 -0.04 1.89 1.74 1a8dA1 ILE 78 HG12 -0.12 -0.11 0.00 -0.04 1.49 1.22 1a8dA1 ILE 78 HG13 -0.11 0.18 -0.16 -0.04 1.21 1.08 1a8dA1 ILE 78 HG23 -0.79 0.03 -0.10 -0.04 0.93 0.03 1a8dA1 ILE 78 HD13 -0.05 0.04 -0.04 -0.04 0.88 0.79 1a8dA1 GLU 79 H -0.20 0.31 -0.09 -0.55 8.60 8.07 1a8dA1 GLU 79 HA -0.21 0.05 0.30 -0.75 4.29 3.67 1a8dA1 GLU 79 HB2 -0.40 0.14 0.22 -0.04 2.09 2.00 1a8dA1 GLU 79 HB3 -1.29 -0.03 -0.02 -0.04 1.99 0.60 1a8dA1 GLU 79 HG2 -0.27 0.01 0.10 -0.04 2.34 2.13 1a8dA1 GLU 79 HG3 -0.22 0.11 -0.05 -0.04 2.34 2.14 1a8dA1 TYR 80 H -0.13 0.14 -0.32 -0.55 8.29 7.43 1a8dA1 TYR 80 HA -0.02 0.28 0.89 -0.75 4.56 4.96 1a8dA1 TYR 80 HB2 0.03 0.03 0.01 -0.04 3.06 3.08 1a8dA1 TYR 80 HB3 0.03 -0.04 0.15 -0.04 2.98 3.09 1a8dA1 TYR 80 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 1a8dA1 TYR 80 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1a8dA1 ASN 81 H -0.01 0.45 -0.35 -0.55 8.53 8.08 1a8dA1 ASN 81 HA 0.07 0.03 0.32 -0.75 4.76 4.42 1a8dA1 ASN 81 HB2 -0.04 0.12 0.12 -0.04 2.88 3.05 1a8dA1 ASN 81 HB3 -0.02 0.00 0.00 -0.04 2.79 2.74 1a8dA1 ASN 81 HD21 0.11 0.03 0.11 -0.04 7.03 7.23 1a8dA1 ASN 81 HD22 0.10 0.06 -0.27 -0.04 7.74 7.59 1a8dA1 ASP 82 H -0.04 0.14 -0.26 -0.55 8.40 7.69 1a8dA1 ASP 82 HA 0.02 0.36 0.47 -0.75 4.63 4.72 1a8dA1 ASP 82 HB2 -0.44 0.03 0.03 -0.04 2.71 2.29 1a8dA1 ASP 82 HB3 -0.77 -0.03 -0.08 -0.04 2.70 1.79 1a8dA1 MET 83 H 0.06 0.50 -0.39 -0.55 8.47 8.09 1a8dA1 MET 83 HA -0.14 0.19 0.43 -0.75 4.52 4.24 1a8dA1 MET 83 HB2 0.02 0.03 0.17 -0.04 2.15 2.32 1a8dA1 MET 83 HB3 0.08 -0.04 0.13 -0.04 2.03 2.16 1a8dA1 MET 83 HG2 -1.03 -0.05 -0.15 -0.04 2.63 1.35 1a8dA1 MET 83 HG3 -0.33 0.06 0.00 -0.04 2.56 2.25 1a8dA1 MET 83 HE3 -0.29 0.02 0.01 -0.04 2.10 1.80 1a8dA1 PHE 84 H 0.17 0.05 -0.03 -0.55 8.34 7.97 1a8dA1 PHE 84 HA 0.06 0.24 0.80 -0.75 4.62 4.96 1a8dA1 PHE 84 HB2 0.04 -0.02 0.01 -0.04 3.15 3.15 1a8dA1 PHE 84 HB3 0.04 -0.02 -0.00 -0.04 3.06 3.04 1a8dA1 PHE 84 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1a8dA1 PHE 84 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 1a8dA1 PHE 84 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 1a8dA1 ASN 85 H 0.18 0.11 0.04 -0.55 8.53 8.31 1a8dA1 ASN 85 HA 0.17 0.06 0.67 -0.75 4.76 4.90 1a8dA1 ASN 85 HB2 0.15 0.21 0.18 -0.04 2.88 3.38 1a8dA1 ASN 85 HB3 0.14 0.13 0.25 -0.04 2.79 3.27 1a8dA1 ASN 85 HD21 0.11 -0.04 -0.01 -0.04 7.03 7.04 1a8dA1 ASN 85 HD22 0.13 0.06 0.04 -0.04 7.74 7.93 1a8dA1 ASN 86 H 0.15 0.52 0.29 -0.55 8.53 8.94 1a8dA1 ASN 86 HA 0.21 0.12 0.32 -0.75 4.76 4.65 1a8dA1 ASN 86 HB2 0.10 0.06 0.02 -0.04 2.88 3.03 1a8dA1 ASN 86 HB3 0.06 -0.04 0.02 -0.04 2.79 2.79 1a8dA1 ASN 86 HD21 0.05 -0.11 -0.02 -0.04 7.03 6.90 1a8dA1 ASN 86 HD22 0.05 -0.04 -0.10 -0.04 7.74 7.61 1a8dA1 PHE 87 H -0.01 0.39 0.24 -0.55 8.34 8.41 1a8dA1 PHE 87 HA 0.05 0.22 0.47 -0.75 4.62 4.61 1a8dA1 PHE 87 HB2 0.03 0.03 0.12 -0.04 3.15 3.28 1a8dA1 PHE 87 HB3 0.06 0.15 -0.28 -0.04 3.06 2.96 1a8dA1 PHE 87 HD2 -0.02 0.08 -0.20 -0.04 7.28 7.10 1a8dA1 PHE 87 HE2 -0.16 0.00 -0.12 -0.04 7.38 7.06 1a8dA1 PHE 87 HZ 0.33 -0.03 -0.12 -0.04 7.32 7.47 1a8dA1 THR 88 H 0.17 0.48 0.40 -0.55 8.28 8.79 1a8dA1 THR 88 HA -0.33 0.25 1.17 -0.75 4.39 4.72 1a8dA1 THR 88 HB 0.06 -0.04 0.19 -0.04 4.32 4.48 1a8dA1 THR 88 HG23 -0.21 -0.00 -0.25 -0.04 1.22 0.72 1a8dA1 VAL 89 H -0.39 0.68 0.38 -0.55 8.24 8.36 1a8dA1 VAL 89 HA -0.15 0.28 1.14 -0.75 4.13 4.64 1a8dA1 VAL 89 HB -0.43 -0.04 0.16 -0.04 2.12 1.77 1a8dA1 VAL 89 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.89 1a8dA1 VAL 89 HG23 -0.44 -0.01 -0.09 -0.04 0.95 0.37 1a8dA1 SER 90 H -0.14 0.69 0.43 -0.55 8.46 8.89 1a8dA1 SER 90 HA -0.38 0.23 0.87 -0.75 4.49 4.45 1a8dA1 SER 90 HB2 -0.41 0.08 0.16 -0.04 3.95 3.74 1a8dA1 SER 90 HB3 -0.09 -0.11 -0.13 -0.04 3.93 3.56 1a8dA1 PHE 91 H -0.78 0.62 0.36 -0.55 8.34 7.99 1a8dA1 PHE 91 HA 0.14 0.22 0.48 -0.75 4.62 4.70 1a8dA1 PHE 91 HB2 0.32 0.07 0.07 -0.04 3.15 3.56 1a8dA1 PHE 91 HB3 0.36 0.02 0.05 -0.04 3.06 3.46 1a8dA1 PHE 91 HD2 0.15 0.09 -0.48 -0.04 7.28 7.00 1a8dA1 PHE 91 HE2 0.07 -0.00 -0.17 -0.04 7.38 7.24 1a8dA1 PHE 91 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.24 1a8dA1 TRP 92 H 0.56 0.67 0.33 -0.55 7.97 8.97 1a8dA1 TRP 92 HA 0.28 0.23 1.10 -0.75 4.62 5.47 1a8dA1 TRP 92 HB2 0.03 -0.14 0.14 -0.04 3.23 3.21 1a8dA1 TRP 92 HB3 0.35 0.07 0.01 -0.04 3.23 3.62 1a8dA1 TRP 92 HD1 -0.29 0.01 -0.11 -0.04 7.22 6.79 1a8dA1 TRP 92 HE1 -1.18 0.04 -0.06 -0.04 10.20 8.96 1a8dA1 TRP 92 HE3 0.40 0.03 -0.37 -0.04 7.59 7.61 1a8dA1 TRP 92 HZ2 -0.08 0.10 -0.05 -0.04 7.44 7.37 1a8dA1 TRP 92 HZ3 0.44 0.13 -0.21 -0.04 7.13 7.46 1a8dA1 TRP 92 HH2 0.30 0.06 -0.08 -0.04 7.19 7.43 1a8dA1 LEU 93 H 0.60 0.66 0.43 -0.55 8.37 9.51 1a8dA1 LEU 93 HA 0.50 0.27 1.05 -0.75 4.35 5.43 1a8dA1 LEU 93 HB2 0.40 -0.04 -0.13 -0.04 1.64 1.82 1a8dA1 LEU 93 HB3 0.19 0.00 0.07 -0.04 1.64 1.86 1a8dA1 LEU 93 HG 0.16 0.00 -0.28 -0.04 1.64 1.48 1a8dA1 LEU 93 HD13 0.27 0.04 -0.01 -0.04 0.93 1.18 1a8dA1 LEU 93 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.92 1a8dA1 ARG 94 H -0.01 0.58 0.28 -0.55 8.46 8.76 1a8dA1 ARG 94 HA -0.15 0.32 0.78 -0.75 4.34 4.54 1a8dA1 ARG 94 HB2 -1.94 -0.02 -0.24 -0.04 1.90 -0.35 1a8dA1 ARG 94 HB3 -0.87 -0.09 -0.00 -0.04 1.80 0.79 1a8dA1 ARG 94 HG2 -0.31 -0.06 -0.44 -0.04 1.67 0.83 1a8dA1 ARG 94 HG3 -0.40 0.06 -0.70 -0.04 1.67 0.59 1a8dA1 ARG 94 HD2 -1.39 -0.00 -0.21 -0.04 3.22 1.58 1a8dA1 ARG 94 HD3 -0.57 -0.08 -0.19 -0.04 3.22 2.33 1a8dA1 VAL 95 H -0.02 0.25 0.07 -0.55 8.24 7.99 1a8dA1 VAL 95 HA -0.06 0.22 0.93 -0.75 4.13 4.47 1a8dA1 VAL 95 HB 0.04 -0.08 0.06 -0.04 2.12 2.10 1a8dA1 VAL 95 HG13 0.00 0.08 -0.08 -0.04 0.97 0.94 1a8dA1 VAL 95 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 1a8dA1 PRO 96 HA -0.11 0.04 0.36 -0.51 4.44 4.21 1a8dA1 PRO 96 HB2 -0.20 0.14 0.01 -0.04 2.28 2.18 1a8dA1 PRO 96 HB3 -0.20 -0.09 0.11 -0.04 2.02 1.80 1a8dA1 PRO 96 HG2 -0.38 -0.02 0.04 -0.04 2.03 1.62 1a8dA1 PRO 96 HG3 -1.21 0.01 0.08 -0.04 2.03 0.87 1a8dA1 PRO 96 HD2 -0.21 0.13 0.30 -0.04 3.68 3.85 1a8dA1 PRO 96 HD3 -0.27 0.14 0.16 -0.04 3.65 3.64 1a8dA1 LYS 97 H -0.08 0.65 0.24 -0.55 8.42 8.67 1a8dA1 LYS 97 HA -0.12 0.16 0.58 -0.75 4.32 4.19 1a8dA1 LYS 97 HB2 -0.27 0.05 0.10 -0.04 1.87 1.70 1a8dA1 LYS 97 HB3 -0.45 -0.06 0.14 -0.04 1.79 1.38 1a8dA1 LYS 97 HG2 -0.45 0.04 -0.29 -0.04 1.46 0.72 1a8dA1 LYS 97 HG3 -0.35 0.02 0.06 -0.04 1.46 1.14 1a8dA1 LYS 97 HD2 -1.06 -0.07 -0.05 -0.04 1.69 0.46 1a8dA1 LYS 97 HD3 -1.76 0.08 -0.03 -0.04 1.68 -0.07 1a8dA1 LYS 97 HE2 -2.98 -0.07 -0.12 -0.04 2.99 -0.22 1a8dA1 LYS 97 HE3 -2.44 -0.01 -0.08 -0.04 2.99 0.42 1a8dA1 VAL 98 H -0.09 0.18 0.16 -0.55 8.24 7.95 1a8dA1 VAL 98 HA -0.02 0.05 0.44 -0.75 4.13 3.84 1a8dA1 VAL 98 HB 0.00 -0.03 0.00 -0.04 2.12 2.06 1a8dA1 VAL 98 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 1a8dA1 VAL 98 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1a8dA1 SER 99 H 0.02 0.09 0.12 -0.55 8.46 8.14 1a8dA1 SER 99 HA -0.13 0.19 0.42 -0.75 4.49 4.21 1a8dA1 SER 99 HB2 -0.17 -0.03 0.09 -0.04 3.95 3.80 1a8dA1 SER 99 HB3 -0.15 0.18 0.09 -0.04 3.93 4.01 1a8dA1 ALA 100 H -0.08 0.18 0.14 -0.55 8.40 8.09 1a8dA1 ALA 100 HA 0.04 0.16 0.40 -0.75 4.34 4.18 1a8dA1 ALA 100 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1a8dA1 SER 101 H -0.08 0.12 -0.10 -0.55 8.46 7.85 1a8dA1 SER 101 HA -0.03 0.11 0.40 -0.75 4.49 4.22 1a8dA1 SER 101 HB2 -0.27 -0.05 0.02 -0.04 3.95 3.60 1a8dA1 SER 101 HB3 -0.14 0.06 -0.08 -0.04 3.93 3.73 1a8dA1 HIS 102 H -0.06 0.11 -0.35 -0.55 8.41 7.56 1a8dA1 HIS 102 HA 0.05 0.07 0.44 -0.75 4.63 4.43 1a8dA1 HIS 102 HB2 0.04 0.02 0.06 -0.04 3.26 3.34 1a8dA1 HIS 102 HB3 0.18 0.04 0.00 -0.04 3.20 3.38 1a8dA1 HIS 102 HD2 0.00 0.05 0.00 -0.04 6.97 6.98 1a8dA1 HIS 102 HE1 0.12 0.03 -0.05 -0.04 7.75 7.80 1a8dA1 LEU 103 H 0.07 0.48 -0.28 -0.55 8.37 8.10 1a8dA1 LEU 103 HA 0.09 0.04 0.52 -0.75 4.35 4.24 1a8dA1 LEU 103 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 1a8dA1 LEU 103 HB3 0.04 0.01 -0.06 -0.04 1.64 1.59 1a8dA1 LEU 103 HG 0.04 0.05 -0.11 -0.04 1.64 1.58 1a8dA1 LEU 103 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1a8dA1 LEU 103 HD23 0.04 -0.01 0.03 -0.04 0.89 0.92 1a8dA1 GLU 104 H 0.03 0.40 -0.15 -0.55 8.60 8.33 1a8dA1 GLU 104 HA 0.01 0.07 0.44 -0.75 4.29 4.05 1a8dA1 GLU 104 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1a8dA1 GLU 104 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.88 1a8dA1 GLU 104 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1a8dA1 GLU 104 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1a8dA1 GLN 105 H -0.03 0.34 -0.16 -0.55 8.47 8.08 1a8dA1 GLN 105 HA -0.17 0.10 0.44 -0.75 4.36 3.98 1a8dA1 GLN 105 HB2 -0.18 0.01 0.08 -0.04 2.15 2.02 1a8dA1 GLN 105 HB3 -0.32 -0.05 0.11 -0.04 2.02 1.72 1a8dA1 GLN 105 HG2 -1.81 -0.01 -0.22 -0.04 2.40 0.32 1a8dA1 GLN 105 HG3 -0.46 0.01 0.04 -0.04 2.39 1.93 1a8dA1 GLN 105 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.83 1a8dA1 GLN 105 HE22 -0.28 0.02 -0.02 -0.04 7.69 7.37 1a8dA1 TYR 106 H 0.05 0.57 -0.12 -0.55 8.29 8.24 1a8dA1 TYR 106 HA -0.00 0.19 0.91 -0.75 4.56 4.90 1a8dA1 TYR 106 HB2 -0.02 0.19 0.08 -0.04 3.06 3.27 1a8dA1 TYR 106 HB3 -0.04 -0.05 0.15 -0.04 2.98 3.00 1a8dA1 TYR 106 HD2 -0.13 0.01 -0.01 -0.04 7.15 6.98 1a8dA1 TYR 106 HE2 -0.24 0.03 -0.11 -0.04 6.85 6.49 1a8dA1 GLY 107 H 0.07 0.35 -0.15 -0.55 8.43 8.15 1a8dA1 GLY 107 HA2 0.09 -0.08 0.35 -0.51 4.01 3.86 1a8dA1 GLY 107 HA3 0.06 0.24 0.39 -0.51 4.01 4.19 1a8dA1 THR 108 H 0.06 0.09 -0.50 -0.55 8.28 7.38 1a8dA1 THR 108 HA 0.04 0.22 0.82 -0.75 4.39 4.72 1a8dA1 THR 108 HB 0.03 -0.01 0.11 -0.04 4.32 4.40 1a8dA1 THR 108 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1a8dA1 ASN 109 H 0.11 0.46 -0.14 -0.55 8.53 8.41 1a8dA1 ASN 109 HA 0.07 0.07 0.61 -0.75 4.76 4.76 1a8dA1 ASN 109 HB2 0.12 -0.05 0.13 -0.04 2.88 3.04 1a8dA1 ASN 109 HB3 0.14 0.18 0.31 -0.04 2.79 3.38 1a8dA1 ASN 109 HD21 0.04 0.50 0.12 -0.04 7.03 7.64 1a8dA1 ASN 109 HD22 0.06 -0.02 0.06 -0.04 7.74 7.80 1a8dA1 GLU 110 H 0.06 0.18 0.15 -0.55 8.60 8.44 1a8dA1 GLU 110 HA 0.03 0.27 0.84 -0.75 4.29 4.67 1a8dA1 GLU 110 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 1a8dA1 GLU 110 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1a8dA1 GLU 110 HG2 -0.01 -0.04 -0.39 -0.04 2.34 1.85 1a8dA1 GLU 110 HG3 -0.04 0.07 -0.21 -0.04 2.34 2.12 1a8dA1 TYR 111 H -0.18 0.71 0.39 -0.55 8.29 8.65 1a8dA1 TYR 111 HA -0.02 0.29 0.95 -0.75 4.56 5.02 1a8dA1 TYR 111 HB2 -0.04 -0.01 -0.20 -0.04 3.06 2.76 1a8dA1 TYR 111 HB3 -0.04 0.05 -0.40 -0.04 2.98 2.54 1a8dA1 TYR 111 HD2 -0.04 0.16 -0.12 -0.04 7.15 7.11 1a8dA1 TYR 111 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.66 1a8dA1 SER 112 H 0.05 0.38 0.24 -0.55 8.46 8.58 1a8dA1 SER 112 HA -0.04 0.11 0.91 -0.75 4.49 4.71 1a8dA1 SER 112 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1a8dA1 SER 112 HB3 -0.03 0.00 -0.09 -0.04 3.93 3.77 1a8dA1 ILE 113 H -0.00 0.49 0.43 -0.55 8.25 8.62 1a8dA1 ILE 113 HA 0.03 0.30 0.75 -0.75 4.18 4.51 1a8dA1 ILE 113 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 1a8dA1 ILE 113 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 1a8dA1 ILE 113 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 1a8dA1 ILE 113 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 1a8dA1 ILE 113 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.79 1a8dA1 ILE 114 H 0.04 0.31 0.37 -0.55 8.25 8.42 1a8dA1 ILE 114 HA -0.08 0.41 1.03 -0.75 4.18 4.78 1a8dA1 ILE 114 HB 0.21 -0.12 0.11 -0.04 1.89 2.05 1a8dA1 ILE 114 HG12 -0.22 0.13 -0.18 -0.04 1.49 1.17 1a8dA1 ILE 114 HG13 -0.13 -0.10 -0.31 -0.04 1.21 0.62 1a8dA1 ILE 114 HG23 -0.13 -0.00 -0.10 -0.04 0.93 0.66 1a8dA1 ILE 114 HD13 -0.72 -0.00 -0.10 -0.04 0.88 0.01 1a8dA1 SER 115 H -0.19 0.58 0.34 -0.55 8.46 8.65 1a8dA1 SER 115 HA -0.44 0.17 1.07 -0.75 4.49 4.53 1a8dA1 SER 115 HB2 -0.13 0.03 -0.26 -0.04 3.95 3.55 1a8dA1 SER 115 HB3 -0.18 0.05 0.00 -0.04 3.93 3.76 1a8dA1 SER 116 H -1.15 0.61 0.39 -0.55 8.46 7.76 1a8dA1 SER 116 HA -0.46 0.33 1.00 -0.75 4.49 4.61 1a8dA1 SER 116 HB2 -0.45 0.12 0.22 -0.04 3.95 3.80 1a8dA1 SER 116 HB3 -1.03 -0.02 0.08 -0.04 3.93 2.92 1a8dA1 MET 117 H -0.36 0.06 0.07 -0.55 8.47 7.68 1a8dA1 MET 117 HA -0.20 0.08 0.20 -0.75 4.52 3.85 1a8dA1 MET 117 HB2 -0.16 -0.02 -0.04 -0.04 2.15 1.89 1a8dA1 MET 117 HB3 -0.12 0.04 -0.19 -0.04 2.03 1.72 1a8dA1 MET 117 HG2 -0.20 0.02 -0.18 -0.04 2.63 2.23 1a8dA1 MET 117 HG3 -0.12 0.03 -0.20 -0.04 2.56 2.24 1a8dA1 MET 117 HE3 -0.12 0.01 -0.43 -0.04 2.10 1.52 1a8dA1 LYS 118 H -0.09 0.44 0.36 -0.55 8.42 8.58 1a8dA1 LYS 118 HA -0.16 0.10 0.87 -0.75 4.32 4.38 1a8dA1 LYS 118 HB2 -0.09 -0.07 0.04 -0.04 1.87 1.71 1a8dA1 LYS 118 HB3 -0.14 0.07 0.04 -0.04 1.79 1.73 1a8dA1 LYS 118 HG2 -0.23 -0.09 0.10 -0.04 1.46 1.20 1a8dA1 LYS 118 HG3 -0.14 -0.04 -0.16 -0.04 1.46 1.08 1a8dA1 LYS 118 HD2 -1.20 0.03 -0.24 -0.04 1.69 0.23 1a8dA1 LYS 118 HD3 -0.59 0.22 -0.13 -0.04 1.68 1.14 1a8dA1 LYS 118 HE2 -0.02 0.05 -0.16 -0.04 2.99 2.82 1a8dA1 LYS 118 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.77 1a8dA1 LYS 119 H -0.20 0.14 0.14 -0.55 8.42 7.94 1a8dA1 LYS 119 HA -0.10 0.19 1.03 -0.75 4.32 4.70 1a8dA1 LYS 119 HB2 -0.11 -0.07 0.11 -0.04 1.87 1.76 1a8dA1 LYS 119 HB3 -0.10 0.00 -0.03 -0.04 1.79 1.63 1a8dA1 LYS 119 HG2 -0.07 -0.06 -0.10 -0.04 1.46 1.19 1a8dA1 LYS 119 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.26 1a8dA1 LYS 119 HD2 -0.03 0.11 -0.16 -0.04 1.69 1.56 1a8dA1 LYS 119 HD3 -0.03 0.06 -0.02 -0.04 1.68 1.65 1a8dA1 LYS 119 HE2 -0.03 -0.10 -0.11 -0.04 2.99 2.71 1a8dA1 LYS 119 HE3 -0.02 0.06 -0.17 -0.04 2.99 2.82 1a8dA1 HIS 120 H 0.04 1.02 0.46 -0.55 8.41 9.38 1a8dA1 HIS 120 HA -0.03 0.07 0.81 -0.75 4.63 4.72 1a8dA1 HIS 120 HB2 -0.03 0.11 -0.02 -0.04 3.26 3.28 1a8dA1 HIS 120 HB3 -0.02 -0.14 0.16 -0.04 3.20 3.15 1a8dA1 HIS 120 HD2 -0.05 0.01 -0.31 -0.04 6.97 6.58 1a8dA1 HIS 120 HE1 -0.04 -0.03 -0.10 -0.04 7.75 7.53 1a8dA1 SER 121 H 0.09 0.08 0.14 -0.55 8.46 8.22 1a8dA1 SER 121 HA 0.02 0.11 0.55 -0.75 4.49 4.41 1a8dA1 SER 121 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1a8dA1 SER 121 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1a8dA1 LEU 122 H 0.01 0.16 0.17 -0.55 8.37 8.16 1a8dA1 LEU 122 HA 0.00 0.03 0.34 -0.75 4.35 3.97 1a8dA1 LEU 122 HB2 0.00 0.20 0.31 -0.04 1.64 2.12 1a8dA1 LEU 122 HB3 -0.00 0.01 0.18 -0.04 1.64 1.80 1a8dA1 LEU 122 HG 0.00 -0.12 -0.19 -0.04 1.64 1.29 1a8dA1 LEU 122 HD13 0.00 0.06 -0.18 -0.04 0.93 0.77 1a8dA1 LEU 122 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 1a8dA1 SER 123 H 0.01 0.04 -0.27 -0.55 8.46 7.69 1a8dA1 SER 123 HA -0.00 -0.00 0.23 -0.75 4.49 3.96 1a8dA1 SER 123 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.00 1a8dA1 SER 123 HB3 -0.00 -0.06 -0.06 -0.04 3.93 3.77 1a8dA1 ILE 124 H 0.02 0.17 -0.57 -0.55 8.25 7.32 1a8dA1 ILE 124 HA 0.01 0.03 0.20 -0.75 4.18 3.66 1a8dA1 ILE 124 HB 0.04 0.17 -0.03 -0.04 1.89 2.02 1a8dA1 ILE 124 HG12 -0.01 -0.06 -0.20 -0.04 1.49 1.18 1a8dA1 ILE 124 HG13 0.00 -0.01 -0.25 -0.04 1.21 0.91 1a8dA1 ILE 124 HG23 -0.00 0.00 -0.29 -0.04 0.93 0.60 1a8dA1 ILE 124 HD13 -0.01 0.06 -0.08 -0.04 0.88 0.80 1a8dA1 GLY 125 H 0.02 0.16 0.20 -0.55 8.43 8.26 1a8dA1 GLY 125 HA2 0.07 0.32 1.01 -0.51 4.01 4.90 1a8dA1 GLY 125 HA3 -0.00 -0.06 0.31 -0.51 4.01 3.75 1a8dA1 SER 126 H 0.08 0.50 0.34 -0.55 8.46 8.83 1a8dA1 SER 126 HA -0.01 0.21 0.66 -0.75 4.49 4.59 1a8dA1 SER 126 HB2 -0.07 0.02 -0.43 -0.04 3.95 3.43 1a8dA1 SER 126 HB3 0.19 0.39 0.01 -0.04 3.93 4.48 1a8dA1 GLY 127 H -0.03 0.64 0.30 -0.55 8.43 8.79 1a8dA1 GLY 127 HA2 -0.09 0.05 0.23 -0.51 4.01 3.70 1a8dA1 GLY 127 HA3 -0.21 0.09 0.46 -0.51 4.01 3.84 1a8dA1 TRP 128 H -0.60 0.14 0.16 -0.55 7.97 7.12 1a8dA1 TRP 128 HA -0.38 0.43 0.91 -0.75 4.62 4.83 1a8dA1 TRP 128 HB2 -1.07 0.03 0.12 -0.04 3.23 2.27 1a8dA1 TRP 128 HB3 -0.16 0.03 0.06 -0.04 3.23 3.11 1a8dA1 TRP 128 HD1 -0.06 0.04 -0.12 -0.04 7.22 7.04 1a8dA1 TRP 128 HE1 -0.06 0.05 -0.08 -0.04 10.20 10.07 1a8dA1 TRP 128 HE3 0.12 0.05 -0.47 -0.04 7.59 7.24 1a8dA1 TRP 128 HZ2 0.24 0.03 -0.12 -0.04 7.44 7.55 1a8dA1 TRP 128 HZ3 0.21 0.01 -0.28 -0.04 7.13 7.03 1a8dA1 TRP 128 HH2 0.32 0.01 -0.18 -0.04 7.19 7.30 1a8dA1 SER 129 H -0.30 0.53 0.37 -0.55 8.46 8.51 1a8dA1 SER 129 HA 0.16 0.18 0.88 -0.75 4.49 4.95 1a8dA1 SER 129 HB2 -0.03 0.08 0.06 -0.04 3.95 4.02 1a8dA1 SER 129 HB3 -0.12 -0.05 -0.16 -0.04 3.93 3.55 1a8dA1 VAL 130 H 0.30 0.70 0.42 -0.55 8.24 9.11 1a8dA1 VAL 130 HA 0.36 0.29 1.03 -0.75 4.13 5.06 1a8dA1 VAL 130 HB 0.22 -0.12 0.26 -0.04 2.12 2.44 1a8dA1 VAL 130 HG13 0.30 0.01 -0.10 -0.04 0.97 1.14 1a8dA1 VAL 130 HG23 0.61 -0.00 -0.06 -0.04 0.95 1.46 1a8dA1 SER 131 H 0.11 0.62 0.36 -0.55 8.46 9.00 1a8dA1 SER 131 HA -0.09 0.07 1.05 -0.75 4.49 4.77 1a8dA1 SER 131 HB2 -0.10 0.19 -0.18 -0.04 3.95 3.82 1a8dA1 SER 131 HB3 -0.03 -0.10 -0.27 -0.04 3.93 3.50 1a8dA1 LEU 132 H -0.49 0.74 0.40 -0.55 8.37 8.48 1a8dA1 LEU 132 HA -0.11 0.31 1.05 -0.75 4.35 4.85 1a8dA1 LEU 132 HB2 -1.03 -0.04 0.09 -0.04 1.64 0.62 1a8dA1 LEU 132 HB3 -0.21 0.10 0.03 -0.04 1.64 1.52 1a8dA1 LEU 132 HG -0.10 -0.09 -0.38 -0.04 1.64 1.02 1a8dA1 LEU 132 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1a8dA1 LEU 132 HD23 0.02 0.06 -0.02 -0.04 0.89 0.91 1a8dA1 LYS 133 H -0.04 0.52 0.07 -0.55 8.42 8.42 1a8dA1 LYS 133 HA 0.04 0.22 0.54 -0.75 4.32 4.37 1a8dA1 LYS 133 HB2 -0.01 -0.04 -0.23 -0.04 1.87 1.55 1a8dA1 LYS 133 HB3 0.01 -0.06 0.04 -0.04 1.79 1.73 1a8dA1 LYS 133 HG2 0.04 0.23 -0.21 -0.04 1.46 1.47 1a8dA1 LYS 133 HG3 0.04 -0.03 -0.46 -0.04 1.46 0.97 1a8dA1 LYS 133 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 1a8dA1 LYS 133 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1a8dA1 LYS 133 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1a8dA1 LYS 133 HE3 0.03 0.12 -0.09 -0.04 2.99 3.01 1a8dA1 GLY 134 H 0.11 0.20 0.03 -0.55 8.43 8.22 1a8dA1 GLY 134 HA2 0.08 -0.01 0.33 -0.51 4.01 3.90 1a8dA1 GLY 134 HA3 0.05 0.11 0.61 -0.51 4.01 4.27 1a8dA1 ASN 135 H 0.01 0.17 0.19 -0.55 8.53 8.35 1a8dA1 ASN 135 HA 0.02 0.21 0.79 -0.75 4.76 5.02 1a8dA1 ASN 135 HB2 -0.01 0.04 0.16 -0.04 2.88 3.02 1a8dA1 ASN 135 HB3 -0.02 -0.07 0.26 -0.04 2.79 2.92 1a8dA1 ASN 135 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 1a8dA1 ASN 135 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 1a8dA1 ASN 136 H 0.01 0.45 -0.46 -0.55 8.53 7.97 1a8dA1 ASN 136 HA -0.05 0.27 1.09 -0.75 4.76 5.31 1a8dA1 ASN 136 HB2 0.00 0.00 0.10 -0.04 2.88 2.94 1a8dA1 ASN 136 HB3 0.01 -0.04 -0.08 -0.04 2.79 2.64 1a8dA1 ASN 136 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.91 1a8dA1 ASN 136 HD22 0.00 0.20 0.06 -0.04 7.74 7.97 1a8dA1 LEU 137 H 0.15 0.53 0.30 -0.55 8.37 8.81 1a8dA1 LEU 137 HA 0.09 0.27 1.00 -0.75 4.35 4.95 1a8dA1 LEU 137 HB2 0.21 0.01 -0.04 -0.04 1.64 1.78 1a8dA1 LEU 137 HB3 0.35 -0.05 0.10 -0.04 1.64 2.01 1a8dA1 LEU 137 HG 0.14 -0.01 -0.26 -0.04 1.64 1.47 1a8dA1 LEU 137 HD13 0.14 0.04 -0.02 -0.04 0.93 1.05 1a8dA1 LEU 137 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.72 1a8dA1 ILE 138 H 0.10 0.62 0.31 -0.55 8.25 8.73 1a8dA1 ILE 138 HA 0.14 0.32 1.12 -0.75 4.18 5.01 1a8dA1 ILE 138 HB 0.05 -0.03 -0.04 -0.04 1.89 1.83 1a8dA1 ILE 138 HG12 0.05 -0.00 -0.19 -0.04 1.49 1.31 1a8dA1 ILE 138 HG13 0.05 -0.12 -0.68 -0.04 1.21 0.42 1a8dA1 ILE 138 HG23 0.05 -0.00 -0.30 -0.04 0.93 0.63 1a8dA1 ILE 138 HD13 0.01 0.00 -0.26 -0.04 0.88 0.59 1a8dA1 TRP 139 H 0.27 0.58 0.36 -0.55 7.97 8.64 1a8dA1 TRP 139 HA 0.10 0.31 1.15 -0.75 4.62 5.42 1a8dA1 TRP 139 HB2 0.02 -0.01 0.00 -0.04 3.23 3.20 1a8dA1 TRP 139 HB3 0.01 -0.08 0.13 -0.04 3.23 3.25 1a8dA1 TRP 139 HD1 -0.01 -0.06 -0.25 -0.04 7.22 6.85 1a8dA1 TRP 139 HE1 -0.04 -0.01 -0.22 -0.04 10.20 9.89 1a8dA1 TRP 139 HE3 0.13 0.04 -0.04 -0.04 7.59 7.68 1a8dA1 TRP 139 HZ2 -0.09 0.01 -0.14 -0.04 7.44 7.18 1a8dA1 TRP 139 HZ3 -0.07 -0.04 -0.17 -0.04 7.13 6.80 1a8dA1 TRP 139 HH2 -0.84 -0.02 -0.11 -0.04 7.19 6.18 1a8dA1 THR 140 H -0.45 0.53 0.34 -0.55 8.28 8.15 1a8dA1 THR 140 HA -0.21 0.31 1.07 -0.75 4.39 4.82 1a8dA1 THR 140 HB -0.17 -0.09 0.00 -0.04 4.32 4.02 1a8dA1 THR 140 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.97 1a8dA1 LEU 141 H -0.17 0.64 0.33 -0.55 8.37 8.62 1a8dA1 LEU 141 HA -0.12 0.23 1.02 -0.75 4.35 4.73 1a8dA1 LEU 141 HB2 -0.06 -0.06 -0.12 -0.04 1.64 1.36 1a8dA1 LEU 141 HB3 0.03 -0.05 0.07 -0.04 1.64 1.64 1a8dA1 LEU 141 HG 0.13 0.03 -0.14 -0.04 1.64 1.62 1a8dA1 LEU 141 HD13 0.40 0.02 -0.06 -0.04 0.93 1.25 1a8dA1 LEU 141 HD23 0.24 -0.00 -0.13 -0.04 0.89 0.96 1a8dA1 LYS 142 H -0.02 0.74 0.34 -0.55 8.42 8.92 1a8dA1 LYS 142 HA -0.02 0.27 1.13 -0.75 4.32 4.95 1a8dA1 LYS 142 HB2 -0.04 -0.20 -0.02 -0.04 1.87 1.57 1a8dA1 LYS 142 HB3 -0.03 0.33 0.06 -0.04 1.79 2.11 1a8dA1 LYS 142 HG2 -0.04 0.06 0.01 -0.04 1.46 1.45 1a8dA1 LYS 142 HG3 -0.06 -0.13 -0.42 -0.04 1.46 0.80 1a8dA1 LYS 142 HD2 -0.04 -0.10 -0.22 -0.04 1.69 1.29 1a8dA1 LYS 142 HD3 -0.02 0.09 -0.07 -0.04 1.68 1.63 1a8dA1 LYS 142 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.85 1a8dA1 LYS 142 HE3 -0.05 -0.04 -0.16 -0.04 2.99 2.71 1a8dA1 ASP 143 H -0.02 0.36 0.22 -0.55 8.40 8.42 1a8dA1 ASP 143 HA -0.06 0.19 0.75 -0.75 4.63 4.76 1a8dA1 ASP 143 HB2 -0.07 0.16 -0.20 -0.04 2.71 2.56 1a8dA1 ASP 143 HB3 -0.02 0.08 -0.03 -0.04 2.70 2.69 1a8dA1 SER 144 H -0.12 0.76 0.27 -0.55 8.46 8.83 1a8dA1 SER 144 HA -0.25 0.16 0.40 -0.75 4.49 4.05 1a8dA1 SER 144 HB2 -0.30 -0.01 0.13 -0.04 3.95 3.73 1a8dA1 SER 144 HB3 -0.24 -0.03 0.12 -0.04 3.93 3.74 1a8dA1 ALA 145 H -0.06 -0.04 -0.39 -0.55 8.40 7.36 1a8dA1 ALA 145 HA -0.04 0.22 0.73 -0.75 4.34 4.49 1a8dA1 ALA 145 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.39 1a8dA1 GLY 146 H -0.04 0.34 -0.25 -0.55 8.43 7.93 1a8dA1 GLY 146 HA2 -0.02 0.06 0.24 -0.51 4.01 3.79 1a8dA1 GLY 146 HA3 -0.01 0.19 0.66 -0.51 4.01 4.33 1a8dA1 GLU 147 H -0.02 -0.13 -0.13 -0.55 8.60 7.77 1a8dA1 GLU 147 HA -0.00 0.16 0.62 -0.75 4.29 4.32 1a8dA1 GLU 147 HB2 -0.00 -0.16 0.07 -0.04 2.09 1.95 1a8dA1 GLU 147 HB3 0.01 0.10 -0.01 -0.04 1.99 2.04 1a8dA1 GLU 147 HG2 -0.00 -0.07 -0.08 -0.04 2.34 2.14 1a8dA1 GLU 147 HG3 0.01 0.06 -0.03 -0.04 2.34 2.33 1a8dA1 VAL 148 H -0.00 0.24 0.21 -0.55 8.24 8.14 1a8dA1 VAL 148 HA -0.02 0.27 0.99 -0.75 4.13 4.62 1a8dA1 VAL 148 HB -0.01 -0.04 0.08 -0.04 2.12 2.12 1a8dA1 VAL 148 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1a8dA1 VAL 148 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.70 1a8dA1 ARG 149 H -0.01 0.68 0.38 -0.55 8.46 8.96 1a8dA1 ARG 149 HA 0.02 0.17 0.93 -0.75 4.34 4.70 1a8dA1 ARG 149 HB2 0.05 -0.06 0.06 -0.04 1.90 1.90 1a8dA1 ARG 149 HB3 0.06 0.04 0.07 -0.04 1.80 1.93 1a8dA1 ARG 149 HG2 0.03 -0.12 -0.35 -0.04 1.67 1.19 1a8dA1 ARG 149 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.64 1a8dA1 ARG 149 HD2 0.03 0.17 0.11 -0.04 3.22 3.49 1a8dA1 ARG 149 HD3 0.02 0.15 0.05 -0.04 3.22 3.40 1a8dA1 GLN 150 H 0.04 0.26 0.21 -0.55 8.47 8.43 1a8dA1 GLN 150 HA 0.03 0.31 0.98 -0.75 4.36 4.93 1a8dA1 GLN 150 HB2 0.03 -0.06 -0.09 -0.04 2.15 1.99 1a8dA1 GLN 150 HB3 0.04 0.02 -0.13 -0.04 2.02 1.91 1a8dA1 GLN 150 HG2 -0.03 0.02 0.04 -0.04 2.40 2.38 1a8dA1 GLN 150 HG3 -0.01 -0.05 -0.42 -0.04 2.39 1.87 1a8dA1 GLN 150 HE21 0.01 -0.00 -0.13 -0.04 6.97 6.81 1a8dA1 GLN 150 HE22 0.01 -0.02 -0.14 -0.04 7.69 7.50 1a8dA1 ILE 151 H 0.18 0.66 0.31 -0.55 8.25 8.86 1a8dA1 ILE 151 HA 0.09 0.20 0.81 -0.75 4.18 4.52 1a8dA1 ILE 151 HB 0.21 -0.07 0.08 -0.04 1.89 2.07 1a8dA1 ILE 151 HG12 0.07 0.06 -0.43 -0.04 1.49 1.15 1a8dA1 ILE 151 HG13 0.21 -0.03 -0.41 -0.04 1.21 0.94 1a8dA1 ILE 151 HG23 0.04 0.00 -0.27 -0.04 0.93 0.66 1a8dA1 ILE 151 HD13 -0.02 0.01 -0.38 -0.04 0.88 0.45 1a8dA1 THR 152 H 0.07 0.23 0.08 -0.55 8.28 8.12 1a8dA1 THR 152 HA 0.10 0.19 0.91 -0.75 4.39 4.83 1a8dA1 THR 152 HB 0.04 -0.02 0.11 -0.04 4.32 4.42 1a8dA1 THR 152 HG23 0.02 0.00 -0.21 -0.04 1.22 0.99 1a8dA1 PHE 153 H 0.19 0.81 0.28 -0.55 8.34 9.06 1a8dA1 PHE 153 HA -0.00 0.20 0.94 -0.75 4.62 5.00 1a8dA1 PHE 153 HB2 -0.03 -0.03 -0.07 -0.04 3.15 2.97 1a8dA1 PHE 153 HB3 0.00 0.04 0.19 -0.04 3.06 3.25 1a8dA1 PHE 153 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.23 1a8dA1 PHE 153 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 1a8dA1 PHE 153 HZ 0.27 -0.08 -0.02 -0.04 7.32 7.45 1a8dA1 ARG 154 H -0.34 0.20 0.17 -0.55 8.46 7.94 1a8dA1 ARG 154 HA -0.27 0.13 0.83 -0.75 4.34 4.27 1a8dA1 ARG 154 HB2 -0.19 -0.04 0.20 -0.04 1.90 1.83 1a8dA1 ARG 154 HB3 -0.16 0.11 0.04 -0.04 1.80 1.75 1a8dA1 ARG 154 HG2 -0.08 0.02 -0.04 -0.04 1.67 1.53 1a8dA1 ARG 154 HG3 -0.08 -0.03 -0.11 -0.04 1.67 1.41 1a8dA1 ARG 154 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1a8dA1 ARG 154 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.15 1a8dA1 ASP 155 H -0.29 0.60 0.34 -0.55 8.40 8.51 1a8dA1 ASP 155 HA -0.41 -0.03 0.37 -0.75 4.63 3.80 1a8dA1 ASP 155 HB2 -0.01 0.12 0.18 -0.04 2.71 2.97 1a8dA1 ASP 155 HB3 -0.04 0.10 0.09 -0.04 2.70 2.81 1a8dA1 LEU 156 H 0.06 -0.02 0.18 -0.55 8.37 8.04 1a8dA1 LEU 156 HA -0.01 0.13 0.49 -0.75 4.35 4.20 1a8dA1 LEU 156 HB2 -0.04 -0.05 0.00 -0.04 1.64 1.51 1a8dA1 LEU 156 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1a8dA1 LEU 156 HG 0.16 -0.06 0.13 -0.04 1.64 1.83 1a8dA1 LEU 156 HD13 -0.11 0.01 -0.00 -0.04 0.93 0.78 1a8dA1 LEU 156 HD23 0.09 0.01 0.05 -0.04 0.89 0.99 1a8dA1 PRO 157 HA -0.05 0.22 0.62 -0.51 4.44 4.72 1a8dA1 PRO 157 HB2 -0.01 -0.12 -0.12 -0.04 2.28 1.99 1a8dA1 PRO 157 HB3 0.04 0.22 0.13 -0.04 2.02 2.37 1a8dA1 PRO 157 HG2 0.04 -0.08 0.07 -0.04 2.03 2.03 1a8dA1 PRO 157 HG3 0.10 0.04 0.07 -0.04 2.03 2.20 1a8dA1 PRO 157 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1a8dA1 PRO 157 HD3 0.00 0.23 0.22 -0.04 3.65 4.05 1a8dA1 ASP 158 H -0.21 0.11 -0.13 -0.55 8.40 7.62 1a8dA1 ASP 158 HA -0.83 0.24 0.65 -0.75 4.63 3.92 1a8dA1 ASP 158 HB2 -0.34 0.03 0.06 -0.04 2.71 2.42 1a8dA1 ASP 158 HB3 -0.05 0.01 0.14 -0.04 2.70 2.76 1a8dA1 LYS 159 H 0.08 0.63 0.42 -0.55 8.42 9.00 1a8dA1 LYS 159 HA 0.06 0.05 0.22 -0.75 4.32 3.89 1a8dA1 LYS 159 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 1a8dA1 LYS 159 HB3 -0.18 0.03 0.10 -0.04 1.79 1.70 1a8dA1 LYS 159 HG2 0.11 0.09 0.17 -0.04 1.46 1.79 1a8dA1 LYS 159 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.32 1a8dA1 LYS 159 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 1a8dA1 LYS 159 HD3 -0.02 -0.02 -0.30 -0.04 1.68 1.29 1a8dA1 LYS 159 HE2 -0.00 0.06 0.19 -0.04 2.99 3.19 1a8dA1 LYS 159 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.89 1a8dA1 PHE 160 H 0.41 -0.02 -0.28 -0.55 8.34 7.90 1a8dA1 PHE 160 HA 0.35 0.19 0.57 -0.75 4.62 4.98 1a8dA1 PHE 160 HB2 0.26 -0.08 0.11 -0.04 3.15 3.40 1a8dA1 PHE 160 HB3 0.15 -0.07 0.00 -0.04 3.06 3.11 1a8dA1 PHE 160 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.11 1a8dA1 PHE 160 HE2 -0.19 -0.01 -0.03 -0.04 7.38 7.10 1a8dA1 PHE 160 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.15 1a8dA1 ASN 161 H 0.16 0.27 -0.27 -0.55 8.53 8.14 1a8dA1 ASN 161 HA -0.04 0.23 0.78 -0.75 4.76 4.97 1a8dA1 ASN 161 HB2 0.06 -0.01 0.02 -0.04 2.88 2.91 1a8dA1 ASN 161 HB3 0.00 -0.02 0.12 -0.04 2.79 2.86 1a8dA1 ASN 161 HD21 0.21 -0.01 -0.07 -0.04 7.03 7.12 1a8dA1 ASN 161 HD22 0.15 -0.03 -0.03 -0.04 7.74 7.78 1a8dA1 ALA 162 H 0.01 0.17 -0.24 -0.55 8.40 7.79 1a8dA1 ALA 162 HA -0.27 -0.00 0.52 -0.75 4.34 3.84 1a8dA1 ALA 162 HB3 0.00 0.03 -0.07 -0.04 1.41 1.32 1a8dA1 TYR 163 H 0.08 0.03 0.16 -0.55 8.29 8.01 1a8dA1 TYR 163 HA 0.09 0.26 0.57 -0.75 4.56 4.73 1a8dA1 TYR 163 HB2 0.20 -0.03 0.03 -0.04 3.06 3.22 1a8dA1 TYR 163 HB3 0.06 0.00 0.02 -0.04 2.98 3.02 1a8dA1 TYR 163 HD2 0.21 -0.01 -0.00 -0.04 7.15 7.30 1a8dA1 TYR 163 HE2 0.08 0.01 -0.02 -0.04 6.85 6.88 1a8dA1 LEU 164 H 0.16 0.04 -0.11 -0.55 8.37 7.91 1a8dA1 LEU 164 HA 0.12 0.20 0.86 -0.75 4.35 4.77 1a8dA1 LEU 164 HB2 0.08 0.00 0.16 -0.04 1.64 1.84 1a8dA1 LEU 164 HB3 0.08 0.06 0.10 -0.04 1.64 1.84 1a8dA1 LEU 164 HG 0.26 -0.14 -0.13 -0.04 1.64 1.58 1a8dA1 LEU 164 HD13 0.12 0.03 -0.22 -0.04 0.93 0.81 1a8dA1 LEU 164 HD23 0.15 0.04 -0.17 -0.04 0.89 0.86 1a8dA1 ALA 165 H 0.12 0.24 -0.61 -0.55 8.40 7.60 1a8dA1 ALA 165 HA 0.04 0.16 0.64 -0.75 4.34 4.42 1a8dA1 ALA 165 HB3 0.16 0.03 -0.02 -0.04 1.41 1.53 1a8dA1 ASN 166 H 0.06 0.36 0.00 -0.55 8.53 8.41 1a8dA1 ASN 166 HA -0.07 0.02 0.02 -0.75 4.76 3.98 1a8dA1 ASN 166 HB2 0.01 -0.05 -0.44 -0.04 2.88 2.37 1a8dA1 ASN 166 HB3 -0.20 0.12 -0.04 -0.04 2.79 2.63 1a8dA1 ASN 166 HD21 -0.85 -0.18 -0.14 -0.04 7.03 5.82 1a8dA1 ASN 166 HD22 -1.98 0.10 -0.19 -0.04 7.74 5.63 1a8dA1 LYS 167 H 0.18 0.04 -0.29 -0.55 8.42 7.80 1a8dA1 LYS 167 HA 0.32 0.22 0.97 -0.75 4.32 5.07 1a8dA1 LYS 167 HB2 0.19 -0.06 -0.05 -0.04 1.87 1.90 1a8dA1 LYS 167 HB3 0.35 0.13 -0.03 -0.04 1.79 2.20 1a8dA1 LYS 167 HG2 -0.10 0.04 0.05 -0.04 1.46 1.40 1a8dA1 LYS 167 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 1a8dA1 LYS 167 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 1a8dA1 LYS 167 HD3 -0.14 0.04 0.06 -0.04 1.68 1.59 1a8dA1 LYS 167 HE2 -0.64 -0.11 0.05 -0.04 2.99 2.25 1a8dA1 LYS 167 HE3 -1.78 0.01 0.05 -0.04 2.99 1.23 1a8dA1 TRP 168 H 0.37 0.61 0.23 -0.55 7.97 8.63 1a8dA1 TRP 168 HA 0.31 0.12 0.61 -0.75 4.62 4.90 1a8dA1 TRP 168 HB2 0.06 0.06 0.18 -0.04 3.23 3.48 1a8dA1 TRP 168 HB3 0.30 -0.07 -0.06 -0.04 3.23 3.36 1a8dA1 TRP 168 HD1 -0.06 0.00 -0.33 -0.04 7.22 6.80 1a8dA1 TRP 168 HE1 0.01 0.05 -0.27 -0.04 10.20 9.95 1a8dA1 TRP 168 HE3 0.41 0.03 -0.25 -0.04 7.59 7.74 1a8dA1 TRP 168 HZ2 0.07 0.19 -0.14 -0.04 7.44 7.52 1a8dA1 TRP 168 HZ3 0.30 0.05 -0.57 -0.04 7.13 6.88 1a8dA1 TRP 168 HH2 0.16 -0.05 -0.42 -0.04 7.19 6.84 1a8dA1 VAL 169 H 0.59 0.55 0.45 -0.55 8.24 9.28 1a8dA1 VAL 169 HA 0.50 0.19 0.83 -0.75 4.13 4.90 1a8dA1 VAL 169 HB 0.10 -0.14 0.10 -0.04 2.12 2.14 1a8dA1 VAL 169 HG13 0.34 0.04 -0.13 -0.04 0.97 1.18 1a8dA1 VAL 169 HG23 0.14 0.02 0.01 -0.04 0.95 1.08 1a8dA1 PHE 170 H -0.16 0.12 0.20 -0.55 8.34 7.95 1a8dA1 PHE 170 HA -0.93 0.21 0.97 -0.75 4.62 4.11 1a8dA1 PHE 170 HB2 -1.96 0.10 0.04 -0.04 3.15 1.28 1a8dA1 PHE 170 HB3 -1.00 -0.19 0.20 -0.04 3.06 2.03 1a8dA1 PHE 170 HD2 -1.33 -0.08 -0.13 -0.04 7.28 5.69 1a8dA1 PHE 170 HE2 -0.29 -0.03 -0.18 -0.04 7.38 6.85 1a8dA1 PHE 170 HZ 0.04 -0.02 -0.16 -0.04 7.32 7.14 1a8dA1 ILE 171 H -0.92 0.77 0.45 -0.55 8.25 8.00 1a8dA1 ILE 171 HA -0.68 0.25 1.04 -0.75 4.18 4.04 1a8dA1 ILE 171 HB -1.65 0.04 0.14 -0.04 1.89 0.38 1a8dA1 ILE 171 HG12 -0.41 0.04 -0.05 -0.04 1.49 1.03 1a8dA1 ILE 171 HG13 -0.35 -0.02 -0.08 -0.04 1.21 0.73 1a8dA1 ILE 171 HG23 -0.51 -0.01 -0.13 -0.04 0.93 0.24 1a8dA1 ILE 171 HD13 -0.28 0.01 -0.13 -0.04 0.88 0.43 1a8dA1 THR 172 H -0.53 0.56 0.33 -0.55 8.28 8.09 1a8dA1 THR 172 HA -0.55 0.31 0.91 -0.75 4.39 4.31 1a8dA1 THR 172 HB -0.35 -0.10 0.05 -0.04 4.32 3.88 1a8dA1 THR 172 HG23 -0.33 -0.01 -0.15 -0.04 1.22 0.69 1a8dA1 ILE 173 H -0.44 0.74 0.32 -0.55 8.25 8.32 1a8dA1 ILE 173 HA -0.44 0.39 1.24 -0.75 4.18 4.62 1a8dA1 ILE 173 HB -1.23 -0.06 0.18 -0.04 1.89 0.74 1a8dA1 ILE 173 HG12 -0.58 0.00 -0.08 -0.04 1.49 0.80 1a8dA1 ILE 173 HG13 -0.47 -0.04 -0.40 -0.04 1.21 0.25 1a8dA1 ILE 173 HG23 -1.69 0.01 -0.18 -0.04 0.93 -0.98 1a8dA1 ILE 173 HD13 -0.29 0.02 -0.10 -0.04 0.88 0.46 1a8dA1 THR 174 H -0.26 0.56 0.32 -0.55 8.28 8.35 1a8dA1 THR 174 HA -0.34 0.15 0.95 -0.75 4.39 4.40 1a8dA1 THR 174 HB -0.16 -0.08 0.03 -0.04 4.32 4.07 1a8dA1 THR 174 HG23 -0.20 0.06 -0.09 -0.04 1.22 0.94 1a8dA1 ASN 175 H -0.34 0.50 0.30 -0.55 8.53 8.45 1a8dA1 ASN 175 HA -0.13 0.15 0.96 -0.75 4.76 4.99 1a8dA1 ASN 175 HB2 -0.72 0.02 0.21 -0.04 2.88 2.35 1a8dA1 ASN 175 HB3 -0.09 0.03 -0.07 -0.04 2.79 2.61 1a8dA1 ASN 175 HD21 -0.90 -0.03 -0.24 -0.04 7.03 5.82 1a8dA1 ASN 175 HD22 -1.24 0.28 -0.06 -0.04 7.74 6.68 1a8dA1 ASP 176 H -0.03 0.73 0.10 -0.55 8.40 8.65 1a8dA1 ASP 176 HA 0.02 0.09 0.88 -0.75 4.63 4.87 1a8dA1 ASP 176 HB2 -0.01 0.05 0.04 -0.04 2.71 2.74 1a8dA1 ASP 176 HB3 -0.00 0.01 0.23 -0.04 2.70 2.90 1a8dA1 ARG 177 H 0.08 0.23 -0.04 -0.55 8.46 8.18 1a8dA1 ARG 177 HA 0.08 0.16 0.10 -0.75 4.34 3.93 1a8dA1 ARG 177 HB2 0.12 -0.05 0.03 -0.04 1.90 1.96 1a8dA1 ARG 177 HB3 0.12 0.06 0.08 -0.04 1.80 2.01 1a8dA1 ARG 177 HG2 0.17 -0.12 -0.27 -0.04 1.67 1.40 1a8dA1 ARG 177 HG3 0.18 0.26 -0.34 -0.04 1.67 1.72 1a8dA1 ARG 177 HD2 0.13 -0.05 -0.13 -0.04 3.22 3.13 1a8dA1 ARG 177 HD3 0.20 0.02 -0.18 -0.04 3.22 3.22 1a8dA1 LEU 178 H 0.05 -0.06 -0.55 -0.55 8.37 7.26 1a8dA1 LEU 178 HA 0.04 0.21 0.84 -0.75 4.35 4.68 1a8dA1 LEU 178 HB2 0.03 -0.05 -0.03 -0.04 1.64 1.55 1a8dA1 LEU 178 HB3 0.03 0.07 0.13 -0.04 1.64 1.82 1a8dA1 LEU 178 HG 0.05 -0.15 -0.09 -0.04 1.64 1.41 1a8dA1 LEU 178 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 1a8dA1 LEU 178 HD23 0.04 0.05 -0.10 -0.04 0.89 0.84 1a8dA1 SER 179 H 0.03 0.68 -0.23 -0.55 8.46 8.39 1a8dA1 SER 179 HA 0.02 0.12 0.62 -0.75 4.49 4.49 1a8dA1 SER 179 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 1a8dA1 SER 179 HB3 0.01 0.12 -0.06 -0.04 3.93 3.96 1a8dA1 SER 180 H 0.00 0.13 0.21 -0.55 8.46 8.26 1a8dA1 SER 180 HA 0.02 0.13 1.18 -0.75 4.49 5.06 1a8dA1 SER 180 HB2 -0.02 -0.06 -0.07 -0.04 3.95 3.76 1a8dA1 SER 180 HB3 -0.01 0.17 0.03 -0.04 3.93 4.08 1a8dA1 ALA 181 H 0.03 0.60 0.32 -0.55 8.40 8.80 1a8dA1 ALA 181 HA -0.08 0.33 1.10 -0.75 4.34 4.94 1a8dA1 ALA 181 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 1a8dA1 ASN 182 H -0.20 0.64 0.36 -0.55 8.53 8.79 1a8dA1 ASN 182 HA -0.21 0.25 1.06 -0.75 4.76 5.10 1a8dA1 ASN 182 HB2 -0.04 -0.06 0.06 -0.04 2.88 2.80 1a8dA1 ASN 182 HB3 -0.45 0.02 0.03 -0.04 2.79 2.35 1a8dA1 ASN 182 HD21 -0.03 -0.03 -0.16 -0.04 7.03 6.76 1a8dA1 ASN 182 HD22 -0.03 0.00 -0.17 -0.04 7.74 7.51 1a8dA1 LEU 183 H -0.36 0.74 0.37 -0.55 8.37 8.57 1a8dA1 LEU 183 HA -0.35 0.23 1.08 -0.75 4.35 4.56 1a8dA1 LEU 183 HB2 -0.23 -0.01 -0.06 -0.04 1.64 1.30 1a8dA1 LEU 183 HB3 -0.23 -0.02 0.08 -0.04 1.64 1.42 1a8dA1 LEU 183 HG -0.40 -0.03 -0.40 -0.04 1.64 0.77 1a8dA1 LEU 183 HD13 -0.28 0.02 -0.07 -0.04 0.93 0.55 1a8dA1 LEU 183 HD23 -0.17 0.00 -0.18 -0.04 0.89 0.50 1a8dA1 TYR 184 H -0.21 0.81 0.41 -0.55 8.29 8.76 1a8dA1 TYR 184 HA -0.32 0.24 0.91 -0.75 4.56 4.64 1a8dA1 TYR 184 HB2 -0.37 -0.00 0.04 -0.04 3.06 2.69 1a8dA1 TYR 184 HB3 -0.30 -0.09 -0.29 -0.04 2.98 2.26 1a8dA1 TYR 184 HD2 -0.24 0.13 -0.41 -0.04 7.15 6.58 1a8dA1 TYR 184 HE2 -0.16 -0.01 -0.12 -0.04 6.85 6.52 1a8dA1 ILE 185 H -0.35 0.72 0.24 -0.55 8.25 8.32 1a8dA1 ILE 185 HA -0.47 0.35 0.90 -0.75 4.18 4.20 1a8dA1 ILE 185 HB -0.85 0.02 0.10 -0.04 1.89 1.11 1a8dA1 ILE 185 HG12 -0.52 0.07 -0.11 -0.04 1.49 0.88 1a8dA1 ILE 185 HG13 -0.67 -0.10 -0.41 -0.04 1.21 -0.02 1a8dA1 ILE 185 HG23 -0.51 0.01 -0.08 -0.04 0.93 0.31 1a8dA1 ILE 185 HD13 -0.92 0.00 -0.09 -0.04 0.88 -0.17 1a8dA1 ASN 186 H -0.48 0.67 0.29 -0.55 8.53 8.46 1a8dA1 ASN 186 HA -1.25 0.03 0.38 -0.75 4.76 3.16 1a8dA1 ASN 186 HB2 -0.17 0.13 -0.01 -0.04 2.88 2.79 1a8dA1 ASN 186 HB3 -0.12 0.03 0.25 -0.04 2.79 2.91 1a8dA1 ASN 186 HD21 0.22 0.13 0.06 -0.04 7.03 7.39 1a8dA1 ASN 186 HD22 0.18 0.01 0.01 -0.04 7.74 7.90 1a8dA1 GLY 187 H -0.39 0.10 -0.34 -0.55 8.43 7.25 1a8dA1 GLY 187 HA2 -0.17 -0.05 0.10 -0.51 4.01 3.38 1a8dA1 GLY 187 HA3 -0.07 0.09 0.23 -0.51 4.01 3.74 1a8dA1 VAL 188 H -0.16 0.51 -0.57 -0.55 8.24 7.47 1a8dA1 VAL 188 HA 0.03 0.12 0.94 -0.75 4.13 4.45 1a8dA1 VAL 188 HB -0.10 0.15 0.10 -0.04 2.12 2.23 1a8dA1 VAL 188 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1a8dA1 VAL 188 HG23 0.01 0.03 -0.07 -0.04 0.95 0.87 1a8dA1 LEU 189 H -0.01 0.12 0.15 -0.55 8.37 8.08 1a8dA1 LEU 189 HA -0.69 0.07 0.50 -0.75 4.35 3.48 1a8dA1 LEU 189 HB2 -0.22 -0.03 0.10 -0.04 1.64 1.45 1a8dA1 LEU 189 HB3 -0.13 0.00 0.17 -0.04 1.64 1.63 1a8dA1 LEU 189 HG -0.26 -0.00 -0.26 -0.04 1.64 1.07 1a8dA1 LEU 189 HD13 -0.69 0.05 0.01 -0.04 0.93 0.26 1a8dA1 LEU 189 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 1a8dA1 MET 190 H -0.43 0.79 0.53 -0.55 8.47 8.82 1a8dA1 MET 190 HA -0.13 0.21 0.97 -0.75 4.52 4.81 1a8dA1 MET 190 HB2 -0.52 -0.00 -0.05 -0.04 2.15 1.55 1a8dA1 MET 190 HB3 -0.45 -0.03 0.06 -0.04 2.03 1.57 1a8dA1 MET 190 HG2 -0.46 0.05 -0.02 -0.04 2.63 2.15 1a8dA1 MET 190 HG3 -0.90 -0.04 -0.06 -0.04 2.56 1.52 1a8dA1 MET 190 HE3 -0.30 0.01 -0.02 -0.04 2.10 1.75 1a8dA1 GLY 191 H -0.26 0.25 0.28 -0.55 8.43 8.14 1a8dA1 GLY 191 HA2 -0.04 0.09 0.52 -0.51 4.01 4.06 1a8dA1 GLY 191 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 1a8dA1 SER 192 H -0.03 0.34 0.28 -0.55 8.46 8.50 1a8dA1 SER 192 HA -0.08 0.26 0.94 -0.75 4.49 4.86 1a8dA1 SER 192 HB2 -0.11 -0.05 -0.20 -0.04 3.95 3.55 1a8dA1 SER 192 HB3 -0.05 -0.02 -0.01 -0.04 3.93 3.82 1a8dA1 ALA 193 H -0.00 0.57 0.32 -0.55 8.40 8.74 1a8dA1 ALA 193 HA 0.02 0.10 0.72 -0.75 4.34 4.43 1a8dA1 ALA 193 HB3 0.07 0.04 -0.00 -0.04 1.41 1.48 1a8dA1 GLU 194 H 0.02 0.14 0.18 -0.55 8.60 8.39 1a8dA1 GLU 194 HA 0.02 0.10 0.76 -0.75 4.29 4.42 1a8dA1 GLU 194 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 1a8dA1 GLU 194 HB3 0.02 -0.03 0.20 -0.04 1.99 2.13 1a8dA1 GLU 194 HG2 0.02 0.01 0.00 -0.04 2.34 2.34 1a8dA1 GLU 194 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 1a8dA1 ILE 195 H 0.04 0.67 0.39 -0.55 8.25 8.79 1a8dA1 ILE 195 HA 0.05 0.19 0.80 -0.75 4.18 4.47 1a8dA1 ILE 195 HB 0.09 0.00 0.04 -0.04 1.89 1.98 1a8dA1 ILE 195 HG12 0.05 -0.17 -0.34 -0.04 1.49 0.99 1a8dA1 ILE 195 HG13 0.06 0.09 -0.43 -0.04 1.21 0.89 1a8dA1 ILE 195 HG23 0.10 0.01 -0.29 -0.04 0.93 0.71 1a8dA1 ILE 195 HD13 0.10 -0.04 -0.41 -0.04 0.88 0.49 1a8dA1 THR 196 H 0.04 0.04 0.05 -0.55 8.28 7.85 1a8dA1 THR 196 HA 0.05 0.30 0.59 -0.75 4.39 4.58 1a8dA1 THR 196 HB 0.03 -0.01 0.05 -0.04 4.32 4.36 1a8dA1 THR 196 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 1a8dA1 GLY 197 H 0.05 0.21 0.20 -0.55 8.43 8.35 1a8dA1 GLY 197 HA2 0.05 -0.00 0.33 -0.51 4.01 3.87 1a8dA1 GLY 197 HA3 0.03 0.05 0.34 -0.51 4.01 3.93 1a8dA1 LEU 198 H 0.06 0.16 -0.31 -0.55 8.37 7.74 1a8dA1 LEU 198 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 1a8dA1 LEU 198 HB2 0.06 0.06 0.01 -0.04 1.64 1.73 1a8dA1 LEU 198 HB3 0.02 0.00 -0.03 -0.04 1.64 1.59 1a8dA1 LEU 198 HG 0.05 0.14 -0.20 -0.04 1.64 1.59 1a8dA1 LEU 198 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1a8dA1 LEU 198 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 1a8dA1 GLY 199 H 0.00 -0.04 0.11 -0.55 8.43 7.96 1a8dA1 GLY 199 HA2 0.09 0.16 0.57 -0.51 4.01 4.32 1a8dA1 GLY 199 HA3 0.00 -0.07 0.36 -0.51 4.01 3.80 1a8dA1 ALA 200 H -0.08 0.06 0.13 -0.55 8.40 7.96 1a8dA1 ALA 200 HA -0.96 0.29 0.47 -0.75 4.34 3.38 1a8dA1 ALA 200 HB3 -0.24 -0.01 0.03 -0.04 1.41 1.15 1a8dA1 ILE 201 H -0.33 0.74 0.39 -0.55 8.25 8.50 1a8dA1 ILE 201 HA -0.11 -0.02 0.89 -0.75 4.18 4.19 1a8dA1 ILE 201 HB -0.07 0.16 0.13 -0.04 1.89 2.06 1a8dA1 ILE 201 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.24 1a8dA1 ILE 201 HG13 -0.05 0.15 -0.05 -0.04 1.21 1.22 1a8dA1 ILE 201 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.65 1a8dA1 ILE 201 HD13 0.12 0.02 -0.11 -0.04 0.88 0.88 1a8dA1 ARG 202 H -0.11 0.20 -0.06 -0.55 8.46 7.94 1a8dA1 ARG 202 HA -0.01 0.14 0.78 -0.75 4.34 4.49 1a8dA1 ARG 202 HB2 -0.17 -0.01 0.11 -0.04 1.90 1.79 1a8dA1 ARG 202 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 1a8dA1 ARG 202 HG2 -0.12 0.06 -0.27 -0.04 1.67 1.29 1a8dA1 ARG 202 HG3 -0.17 -0.02 -0.34 -0.04 1.67 1.10 1a8dA1 ARG 202 HD2 -0.16 0.01 -0.03 -0.04 3.22 3.01 1a8dA1 ARG 202 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.08 1a8dA1 GLU 203 H 0.01 0.17 -0.05 -0.55 8.60 8.19 1a8dA1 GLU 203 HA -0.01 0.33 0.77 -0.75 4.29 4.63 1a8dA1 GLU 203 HB2 -0.20 0.21 0.24 -0.04 2.09 2.30 1a8dA1 GLU 203 HB3 -0.09 -0.17 -0.10 -0.04 1.99 1.58 1a8dA1 GLU 203 HG2 -0.03 -0.06 -0.05 -0.04 2.34 2.15 1a8dA1 GLU 203 HG3 -0.12 0.36 -0.09 -0.04 2.34 2.44 1a8dA1 ASP 204 H -0.15 0.67 0.22 -0.55 8.40 8.59 1a8dA1 ASP 204 HA -0.09 -0.03 0.46 -0.75 4.63 4.22 1a8dA1 ASP 204 HB2 -0.16 0.23 -0.03 -0.04 2.71 2.70 1a8dA1 ASP 204 HB3 -0.17 0.26 0.12 -0.04 2.70 2.87 1a8dA1 ASN 205 H -0.10 0.08 0.19 -0.55 8.53 8.16 1a8dA1 ASN 205 HA -0.14 0.20 0.62 -0.75 4.76 4.68 1a8dA1 ASN 205 HB2 -0.11 0.02 0.13 -0.04 2.88 2.89 1a8dA1 ASN 205 HB3 -0.19 -0.05 0.12 -0.04 2.79 2.63 1a8dA1 ASN 205 HD21 -0.17 0.16 0.05 -0.04 7.03 7.03 1a8dA1 ASN 205 HD22 -0.17 0.01 0.07 -0.04 7.74 7.61 1a8dA1 ASN 206 H -0.15 0.01 -0.19 -0.55 8.53 7.65 1a8dA1 ASN 206 HA -0.15 0.25 1.15 -0.75 4.76 5.25 1a8dA1 ASN 206 HB2 -0.08 -0.04 -0.03 -0.04 2.88 2.69 1a8dA1 ASN 206 HB3 -0.04 0.04 -0.18 -0.04 2.79 2.57 1a8dA1 ASN 206 HD21 0.14 -0.00 -0.08 -0.04 7.03 7.05 1a8dA1 ASN 206 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1a8dA1 ILE 207 H -0.04 0.73 0.35 -0.55 8.25 8.74 1a8dA1 ILE 207 HA -0.19 0.27 0.98 -0.75 4.18 4.48 1a8dA1 ILE 207 HB 0.07 -0.05 0.17 -0.04 1.89 2.04 1a8dA1 ILE 207 HG12 0.00 -0.00 -0.07 -0.04 1.49 1.38 1a8dA1 ILE 207 HG13 0.00 0.04 -0.24 -0.04 1.21 0.97 1a8dA1 ILE 207 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 1a8dA1 ILE 207 HD13 0.36 -0.02 -0.09 -0.04 0.88 1.09 1a8dA1 THR 208 H -0.19 0.72 0.33 -0.55 8.28 8.59 1a8dA1 THR 208 HA -0.06 0.16 0.94 -0.75 4.39 4.67 1a8dA1 THR 208 HB -0.13 -0.00 0.10 -0.04 4.32 4.25 1a8dA1 THR 208 HG23 -0.08 -0.00 -0.27 -0.04 1.22 0.83 1a8dA1 LEU 209 H -0.06 0.65 0.34 -0.55 8.37 8.75 1a8dA1 LEU 209 HA -0.12 0.26 1.05 -0.75 4.35 4.79 1a8dA1 LEU 209 HB2 -0.06 0.04 0.32 -0.04 1.64 1.90 1a8dA1 LEU 209 HB3 -0.06 -0.00 0.07 -0.04 1.64 1.60 1a8dA1 LEU 209 HG -0.31 0.04 0.02 -0.04 1.64 1.35 1a8dA1 LEU 209 HD13 -0.35 -0.03 -0.22 -0.04 0.93 0.28 1a8dA1 LEU 209 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.65 1a8dA1 LYS 210 H -0.05 0.64 0.15 -0.55 8.42 8.61 1a8dA1 LYS 210 HA -0.02 0.09 0.53 -0.75 4.32 4.16 1a8dA1 LYS 210 HB2 -0.05 0.16 0.15 -0.04 1.87 2.09 1a8dA1 LYS 210 HB3 -0.06 -0.13 -0.64 -0.04 1.79 0.92 1a8dA1 LYS 210 HG2 -0.04 -0.07 -0.65 -0.04 1.46 0.66 1a8dA1 LYS 210 HG3 -0.05 0.20 -0.43 -0.04 1.46 1.13 1a8dA1 LYS 210 HD2 -0.09 -0.03 -0.22 -0.04 1.69 1.30 1a8dA1 LYS 210 HD3 -0.08 -0.06 -0.25 -0.04 1.68 1.25 1a8dA1 LYS 210 HE2 -0.08 0.07 -0.13 -0.04 2.99 2.80 1a8dA1 LYS 210 HE3 -0.10 -0.04 -0.12 -0.04 2.99 2.69 1a8dA1 LEU 211 H -0.02 0.21 0.13 -0.55 8.37 8.14 1a8dA1 LEU 211 HA 0.09 0.27 0.72 -0.75 4.35 4.67 1a8dA1 LEU 211 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1a8dA1 LEU 211 HB3 -0.07 -0.08 -0.11 -0.04 1.64 1.33 1a8dA1 LEU 211 HG 0.12 0.03 -0.11 -0.04 1.64 1.63 1a8dA1 LEU 211 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.73 1a8dA1 LEU 211 HD23 -0.15 -0.01 -0.33 -0.04 0.89 0.37 1a8dA1 ASP 212 H 0.08 0.69 0.25 -0.55 8.40 8.88 1a8dA1 ASP 212 HA -0.02 0.11 0.87 -0.75 4.63 4.83 1a8dA1 ASP 212 HB2 -0.03 0.08 -0.19 -0.04 2.71 2.53 1a8dA1 ASP 212 HB3 -0.00 -0.11 0.11 -0.04 2.70 2.66 1a8dA1 ARG 213 H -0.03 0.18 0.08 -0.55 8.46 8.13 1a8dA1 ARG 213 HA -0.02 0.02 0.23 -0.75 4.34 3.82 1a8dA1 ARG 213 HB2 0.04 0.28 0.28 -0.04 1.90 2.46 1a8dA1 ARG 213 HB3 0.02 0.01 0.22 -0.04 1.80 2.00 1a8dA1 ARG 213 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1a8dA1 ARG 213 HG3 -0.01 -0.10 -0.32 -0.04 1.67 1.19 1a8dA1 ARG 213 HD2 -0.00 0.04 -0.06 -0.04 3.22 3.15 1a8dA1 ARG 213 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 1a8dA1 CYS 214 H -0.08 0.08 -0.25 -0.55 8.50 7.70 1a8dA1 CYS 214 HA -0.19 0.19 0.62 -0.75 4.58 4.44 1a8dA1 CYS 214 HB2 -0.55 0.05 -0.16 -0.04 2.97 2.27 1a8dA1 CYS 214 HB3 -0.27 0.01 -0.08 -0.04 2.97 2.59 1a8dA1 ASN 215 H -0.19 0.20 0.11 -0.55 8.53 8.11 1a8dA1 ASN 215 HA -0.10 0.16 0.47 -0.75 4.76 4.53 1a8dA1 ASN 215 HB2 0.06 0.02 0.09 -0.04 2.88 3.00 1a8dA1 ASN 215 HB3 0.13 -0.02 0.06 -0.04 2.79 2.92 1a8dA1 ASN 215 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1a8dA1 ASN 215 HD22 0.08 0.00 0.02 -0.04 7.74 7.81 1a8dA1 ASN 216 H -0.60 0.10 -0.19 -0.55 8.53 7.28 1a8dA1 ASN 216 HA -0.63 0.13 0.78 -0.75 4.76 4.29 1a8dA1 ASN 216 HB2 -1.97 0.05 0.04 -0.04 2.88 0.96 1a8dA1 ASN 216 HB3 -0.74 0.04 0.14 -0.04 2.79 2.19 1a8dA1 ASN 216 HD21 -0.53 0.03 -0.09 -0.04 7.03 6.40 1a8dA1 ASN 216 HD22 -0.56 0.05 -0.03 -0.04 7.74 7.16 1a8dA1 ASN 217 H -0.16 0.25 0.13 -0.55 8.53 8.20 1a8dA1 ASN 217 HA -0.12 0.16 0.35 -0.75 4.76 4.40 1a8dA1 ASN 217 HB2 -0.05 -0.04 0.08 -0.04 2.88 2.83 1a8dA1 ASN 217 HB3 -0.04 0.03 0.11 -0.04 2.79 2.84 1a8dA1 ASN 217 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 1a8dA1 ASN 217 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.70 1a8dA1 ASN 218 H -0.17 -0.02 -0.49 -0.55 8.53 7.30 1a8dA1 ASN 218 HA -0.00 0.23 0.79 -0.75 4.76 5.02 1a8dA1 ASN 218 HB2 -0.03 -0.06 -0.02 -0.04 2.88 2.74 1a8dA1 ASN 218 HB3 0.05 0.03 0.10 -0.04 2.79 2.92 1a8dA1 ASN 218 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1a8dA1 ASN 218 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 1a8dA1 GLN 219 H -0.22 0.42 -0.21 -0.55 8.47 7.92 1a8dA1 GLN 219 HA -0.24 0.05 0.53 -0.75 4.36 3.95 1a8dA1 GLN 219 HB2 -0.39 -0.12 0.09 -0.04 2.15 1.69 1a8dA1 GLN 219 HB3 -0.35 0.06 0.04 -0.04 2.02 1.73 1a8dA1 GLN 219 HG2 -0.47 -0.05 -0.10 -0.04 2.40 1.74 1a8dA1 GLN 219 HG3 -0.20 0.11 -0.20 -0.04 2.39 2.06 1a8dA1 GLN 219 HE21 -0.12 0.02 0.03 -0.04 6.97 6.86 1a8dA1 GLN 219 HE22 -0.15 0.30 0.09 -0.04 7.69 7.90 1a8dA1 TYR 220 H -0.44 0.28 0.26 -0.55 8.29 7.84 1a8dA1 TYR 220 HA -0.14 0.18 0.68 -0.75 4.56 4.53 1a8dA1 TYR 220 HB2 -0.36 0.11 0.12 -0.04 3.06 2.88 1a8dA1 TYR 220 HB3 -0.10 -0.01 -0.02 -0.04 2.98 2.82 1a8dA1 TYR 220 HD2 0.05 0.11 -0.25 -0.04 7.15 7.02 1a8dA1 TYR 220 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.70 1a8dA1 VAL 221 H -0.04 0.55 0.37 -0.55 8.24 8.57 1a8dA1 VAL 221 HA 0.05 0.22 0.68 -0.75 4.13 4.33 1a8dA1 VAL 221 HB 0.07 0.05 0.13 -0.04 2.12 2.32 1a8dA1 VAL 221 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.81 1a8dA1 VAL 221 HG23 0.05 -0.03 -0.19 -0.04 0.95 0.75 1a8dA1 SER 222 H 0.03 0.59 0.37 -0.55 8.46 8.89 1a8dA1 SER 222 HA 0.21 0.27 1.12 -0.75 4.49 5.34 1a8dA1 SER 222 HB2 -0.33 -0.07 -0.02 -0.04 3.95 3.49 1a8dA1 SER 222 HB3 0.40 0.06 -0.04 -0.04 3.93 4.31 1a8dA1 ILE 223 H 0.35 0.77 0.33 -0.55 8.25 9.15 1a8dA1 ILE 223 HA 0.55 0.39 1.01 -0.75 4.18 5.38 1a8dA1 ILE 223 HB 0.17 -0.05 0.06 -0.04 1.89 2.03 1a8dA1 ILE 223 HG12 0.17 0.06 -0.14 -0.04 1.49 1.54 1a8dA1 ILE 223 HG13 0.16 -0.10 -0.61 -0.04 1.21 0.61 1a8dA1 ILE 223 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 1a8dA1 ILE 223 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 1a8dA1 ASP 224 H 0.57 0.62 0.34 -0.55 8.40 9.38 1a8dA1 ASP 224 HA 0.19 0.10 1.04 -0.75 4.63 5.21 1a8dA1 ASP 224 HB2 -0.26 0.03 -0.11 -0.04 2.71 2.33 1a8dA1 ASP 224 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.63 1a8dA1 LYS 225 H 0.16 0.19 0.20 -0.55 8.42 8.41 1a8dA1 LYS 225 HA 0.18 0.24 0.39 -0.75 4.32 4.38 1a8dA1 LYS 225 HB2 0.23 0.04 -0.02 -0.04 1.87 2.09 1a8dA1 LYS 225 HB3 0.11 0.04 0.14 -0.04 1.79 2.05 1a8dA1 LYS 225 HG2 -0.06 -0.15 -0.23 -0.04 1.46 0.98 1a8dA1 LYS 225 HG3 -0.45 0.06 -0.06 -0.04 1.46 0.98 1a8dA1 LYS 225 HD2 0.20 0.06 0.07 -0.04 1.69 1.98 1a8dA1 LYS 225 HD3 0.06 -0.03 0.12 -0.04 1.68 1.79 1a8dA1 LYS 225 HE2 -0.18 -0.13 -0.02 -0.04 2.99 2.62 1a8dA1 LYS 225 HE3 0.17 0.05 0.02 -0.04 2.99 3.19 1a8dA1 PHE 226 H 0.35 -0.02 -0.13 -0.55 8.34 7.99 1a8dA1 PHE 226 HA 0.25 0.28 0.58 -0.75 4.62 4.97 1a8dA1 PHE 226 HB2 0.12 0.01 -0.00 -0.04 3.15 3.24 1a8dA1 PHE 226 HB3 0.12 -0.09 0.07 -0.04 3.06 3.11 1a8dA1 PHE 226 HD2 0.04 -0.03 -0.14 -0.04 7.28 7.10 1a8dA1 PHE 226 HE2 0.09 -0.03 -0.14 -0.04 7.38 7.26 1a8dA1 PHE 226 HZ 0.37 -0.02 -0.13 -0.04 7.32 7.50 1a8dA1 ARG 227 H -0.59 0.52 0.46 -0.55 8.46 8.30 1a8dA1 ARG 227 HA -0.24 0.11 0.83 -0.75 4.34 4.28 1a8dA1 ARG 227 HB2 0.02 0.08 -0.19 -0.04 1.90 1.77 1a8dA1 ARG 227 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.78 1a8dA1 ARG 227 HG2 -0.83 -0.05 -0.12 -0.04 1.67 0.63 1a8dA1 ARG 227 HG3 -0.27 0.09 0.22 -0.04 1.67 1.67 1a8dA1 ARG 227 HD2 0.14 0.02 -0.05 -0.04 3.22 3.29 1a8dA1 ARG 227 HD3 0.21 -0.05 -0.08 -0.04 3.22 3.26 1a8dA1 ILE 228 H -0.29 0.52 0.41 -0.55 8.25 8.34 1a8dA1 ILE 228 HA -0.13 0.38 1.19 -0.75 4.18 4.86 1a8dA1 ILE 228 HB -0.05 -0.11 0.10 -0.04 1.89 1.78 1a8dA1 ILE 228 HG12 -0.14 0.06 0.01 -0.04 1.49 1.38 1a8dA1 ILE 228 HG13 -0.29 -0.11 -0.39 -0.04 1.21 0.38 1a8dA1 ILE 228 HG23 0.10 0.02 -0.06 -0.04 0.93 0.94 1a8dA1 ILE 228 HD13 0.37 -0.00 -0.10 -0.04 0.88 1.11 1a8dA1 PHE 229 H 0.20 0.61 0.46 -0.55 8.34 9.06 1a8dA1 PHE 229 HA 0.02 0.32 1.11 -0.75 4.62 5.31 1a8dA1 PHE 229 HB2 -0.03 0.02 0.18 -0.04 3.15 3.27 1a8dA1 PHE 229 HB3 -0.00 -0.03 0.09 -0.04 3.06 3.07 1a8dA1 PHE 229 HD2 -0.04 0.07 -0.14 -0.04 7.28 7.13 1a8dA1 PHE 229 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.24 1a8dA1 PHE 229 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 1a8dA1 CYS 230 H 0.16 0.73 0.34 -0.55 8.50 9.18 1a8dA1 CYS 230 HA 0.15 0.24 0.75 -0.75 4.58 4.97 1a8dA1 CYS 230 HB2 0.10 -0.03 0.27 -0.04 2.97 3.27 1a8dA1 CYS 230 HB3 0.05 0.00 0.11 -0.04 2.97 3.09 1a8dA1 LYS 231 H 0.18 0.08 -0.55 -0.55 8.42 7.57 1a8dA1 LYS 231 HA 0.07 0.09 0.75 -0.75 4.32 4.48 1a8dA1 LYS 231 HB2 0.07 0.10 -0.16 -0.04 1.87 1.84 1a8dA1 LYS 231 HB3 0.04 -0.01 -0.11 -0.04 1.79 1.67 1a8dA1 LYS 231 HG2 -0.05 -0.05 -0.59 -0.04 1.46 0.73 1a8dA1 LYS 231 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.29 1a8dA1 LYS 231 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 1a8dA1 LYS 231 HD3 0.02 0.06 -0.14 -0.04 1.68 1.57 1a8dA1 LYS 231 HE2 -0.04 0.01 -0.14 -0.04 2.99 2.79 1a8dA1 LYS 231 HE3 -0.08 -0.08 -0.22 -0.04 2.99 2.57 1a8dA1 ALA 232 H 0.01 0.13 -0.03 -0.55 8.40 7.96 1a8dA1 ALA 232 HA -0.12 0.10 0.64 -0.75 4.34 4.21 1a8dA1 ALA 232 HB3 -0.05 0.05 -0.10 -0.04 1.41 1.27 1a8dA1 LEU 233 H -0.21 0.18 -0.03 -0.55 8.37 7.75 1a8dA1 LEU 233 HA -0.18 -0.01 0.15 -0.75 4.35 3.56 1a8dA1 LEU 233 HB2 -0.35 -0.00 -0.07 -0.04 1.64 1.17 1a8dA1 LEU 233 HB3 -0.32 -0.03 -0.09 -0.04 1.64 1.16 1a8dA1 LEU 233 HG -0.50 0.05 -0.04 -0.04 1.64 1.11 1a8dA1 LEU 233 HD13 -0.95 0.01 -0.17 -0.04 0.93 -0.22 1a8dA1 LEU 233 HD23 -0.43 -0.01 -0.19 -0.04 0.89 0.21 1a8dA1 ASN 234 H -0.14 0.03 0.14 -0.55 8.53 8.02 1a8dA1 ASN 234 HA -0.10 0.26 0.71 -0.75 4.76 4.88 1a8dA1 ASN 234 HB2 -0.06 0.07 0.16 -0.04 2.88 3.01 1a8dA1 ASN 234 HB3 -0.06 0.12 0.09 -0.04 2.79 2.90 1a8dA1 ASN 234 HD21 -0.06 0.04 0.00 -0.04 7.03 6.97 1a8dA1 ASN 234 HD22 -0.05 0.11 0.02 -0.04 7.74 7.79 1a8dA1 PRO 235 HA -0.30 0.11 0.33 -0.51 4.44 4.07 1a8dA1 PRO 235 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 1a8dA1 PRO 235 HB3 -0.02 0.11 0.10 -0.04 2.02 2.17 1a8dA1 PRO 235 HG2 0.00 0.08 0.08 -0.04 2.03 2.16 1a8dA1 PRO 235 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1a8dA1 PRO 235 HD2 -0.04 0.09 0.20 -0.04 3.68 3.88 1a8dA1 PRO 235 HD3 -0.04 0.19 0.22 -0.04 3.65 3.99 1a8dA1 LYS 236 H -0.08 0.10 -0.27 -0.55 8.42 7.62 1a8dA1 LYS 236 HA -0.06 0.17 0.50 -0.75 4.32 4.17 1a8dA1 LYS 236 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1a8dA1 LYS 236 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 1a8dA1 LYS 236 HG2 -0.03 0.05 0.01 -0.04 1.46 1.44 1a8dA1 LYS 236 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 1a8dA1 LYS 236 HD2 -0.05 -0.21 -0.07 -0.04 1.69 1.33 1a8dA1 LYS 236 HD3 -0.03 0.03 0.02 -0.04 1.68 1.65 1a8dA1 LYS 236 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1a8dA1 LYS 236 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 1a8dA1 GLU 237 H -0.12 0.06 -0.20 -0.55 8.60 7.80 1a8dA1 GLU 237 HA -0.10 0.06 0.47 -0.75 4.29 3.97 1a8dA1 GLU 237 HB2 -0.18 0.00 0.09 -0.04 2.09 1.95 1a8dA1 GLU 237 HB3 -0.20 0.05 -0.05 -0.04 1.99 1.75 1a8dA1 GLU 237 HG2 -0.10 0.05 0.00 -0.04 2.34 2.25 1a8dA1 GLU 237 HG3 -0.09 -0.06 -0.00 -0.04 2.34 2.15 1a8dA1 ILE 238 H -0.22 0.44 -0.32 -0.55 8.25 7.61 1a8dA1 ILE 238 HA -0.17 0.04 0.31 -0.75 4.18 3.61 1a8dA1 ILE 238 HB -0.39 0.10 0.03 -0.04 1.89 1.59 1a8dA1 ILE 238 HG12 -0.45 -0.02 -0.17 -0.04 1.49 0.81 1a8dA1 ILE 238 HG13 -0.39 0.03 -0.24 -0.04 1.21 0.57 1a8dA1 ILE 238 HG23 -0.37 -0.00 -0.18 -0.04 0.93 0.33 1a8dA1 ILE 238 HD13 -1.13 -0.00 -0.32 -0.04 0.88 -0.62 1a8dA1 GLU 239 H -0.10 0.51 -0.16 -0.55 8.60 8.30 1a8dA1 GLU 239 HA 0.08 0.03 0.39 -0.75 4.29 4.05 1a8dA1 GLU 239 HB2 -0.01 0.07 0.14 -0.04 2.09 2.24 1a8dA1 GLU 239 HB3 -0.03 0.05 0.18 -0.04 1.99 2.14 1a8dA1 GLU 239 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1a8dA1 GLU 239 HG3 -0.01 -0.01 -0.25 -0.04 2.34 2.03 1a8dA1 LYS 240 H -0.05 0.45 -0.25 -0.55 8.42 8.01 1a8dA1 LYS 240 HA -0.05 0.04 0.38 -0.75 4.32 3.94 1a8dA1 LYS 240 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1a8dA1 LYS 240 HB3 -0.06 0.06 0.04 -0.04 1.79 1.79 1a8dA1 LYS 240 HG2 -0.06 -0.12 -0.11 -0.04 1.46 1.13 1a8dA1 LYS 240 HG3 -0.07 0.04 -0.16 -0.04 1.46 1.23 1a8dA1 LYS 240 HD2 -0.06 0.05 -0.01 -0.04 1.69 1.63 1a8dA1 LYS 240 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.55 1a8dA1 LYS 240 HE2 -0.06 0.04 -0.05 -0.04 2.99 2.88 1a8dA1 LYS 240 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.90 1a8dA1 LEU 241 H -0.04 0.41 -0.31 -0.55 8.37 7.88 1a8dA1 LEU 241 HA -0.06 0.01 0.30 -0.75 4.35 3.85 1a8dA1 LEU 241 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 1a8dA1 LEU 241 HB3 0.04 0.04 0.10 -0.04 1.64 1.78 1a8dA1 LEU 241 HG 0.32 0.03 -0.32 -0.04 1.64 1.63 1a8dA1 LEU 241 HD13 0.25 -0.00 -0.05 -0.04 0.93 1.08 1a8dA1 LEU 241 HD23 0.21 -0.02 -0.12 -0.04 0.89 0.92 1a8dA1 TYR 242 H 0.09 0.65 -0.17 -0.55 8.29 8.32 1a8dA1 TYR 242 HA -0.80 0.00 0.33 -0.75 4.56 3.34 1a8dA1 TYR 242 HB2 0.03 -0.08 0.00 -0.04 3.06 2.97 1a8dA1 TYR 242 HB3 -0.06 0.11 0.13 -0.04 2.98 3.12 1a8dA1 TYR 242 HD2 -0.29 -0.00 -0.09 -0.04 7.15 6.72 1a8dA1 TYR 242 HE2 0.12 0.06 -0.04 -0.04 6.85 6.95 1a8dA1 THR 243 H -0.10 0.56 -0.08 -0.55 8.28 8.12 1a8dA1 THR 243 HA -0.31 0.06 0.39 -0.75 4.39 3.78 1a8dA1 THR 243 HB -0.13 -0.04 0.05 -0.04 4.32 4.16 1a8dA1 THR 243 HG23 -0.16 0.03 0.03 -0.04 1.22 1.07 1a8dA1 SER 244 H -0.13 0.38 -0.63 -0.55 8.46 7.54 1a8dA1 SER 244 HA -0.13 -0.00 0.37 -0.75 4.49 3.97 1a8dA1 SER 244 HB2 -0.19 -0.13 0.06 -0.04 3.95 3.65 1a8dA1 SER 244 HB3 -0.16 0.26 0.11 -0.04 3.93 4.10 1a8dA1 TYR 245 H 0.07 0.38 -0.37 -0.55 8.29 7.82 1a8dA1 TYR 245 HA -0.03 0.11 0.59 -0.75 4.56 4.48 1a8dA1 TYR 245 HB2 0.32 0.14 0.02 -0.04 3.06 3.51 1a8dA1 TYR 245 HB3 -0.04 -0.08 0.05 -0.04 2.98 2.86 1a8dA1 TYR 245 HD2 -0.06 0.07 0.02 -0.04 7.15 7.14 1a8dA1 TYR 245 HE2 0.08 -0.05 -0.07 -0.04 6.85 6.77 1a8dA1 LEU 246 H -0.01 0.31 -0.47 -0.55 8.37 7.65 1a8dA1 LEU 246 HA -0.06 0.14 0.45 -0.75 4.35 4.13 1a8dA1 LEU 246 HB2 -0.07 0.04 0.15 -0.04 1.64 1.73 1a8dA1 LEU 246 HB3 -0.03 0.08 0.05 -0.04 1.64 1.71 1a8dA1 LEU 246 HG -0.01 -0.01 -0.04 -0.04 1.64 1.55 1a8dA1 LEU 246 HD13 -0.23 0.01 -0.16 -0.04 0.93 0.51 1a8dA1 LEU 246 HD23 0.17 0.03 -0.10 -0.04 0.89 0.95 1a8dA1 SER 247 H -0.10 0.52 0.22 -0.55 8.46 8.56 1a8dA1 SER 247 HA -0.08 -0.04 0.35 -0.75 4.49 3.96 1a8dA1 SER 247 HB2 -0.11 -0.13 0.12 -0.04 3.95 3.79 1a8dA1 SER 247 HB3 -0.10 0.13 0.19 -0.04 3.93 4.11 1a8dA1 ILE 248 H -0.09 0.08 0.18 -0.55 8.25 7.88 1a8dA1 ILE 248 HA -0.07 0.22 0.41 -0.75 4.18 3.98 1a8dA1 ILE 248 HB -0.07 -0.00 0.12 -0.04 1.89 1.90 1a8dA1 ILE 248 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.40 1a8dA1 ILE 248 HG13 -0.09 -0.10 0.09 -0.04 1.21 1.06 1a8dA1 ILE 248 HG23 -0.06 0.02 0.04 -0.04 0.93 0.89 1a8dA1 ILE 248 HD13 -0.09 0.00 -0.19 -0.04 0.88 0.56 1a8dA1 THR 249 H -0.17 -0.04 -0.42 -0.55 8.28 7.11 1a8dA1 THR 249 HA -0.27 0.02 0.29 -0.75 4.39 3.69 1a8dA1 THR 249 HB -0.83 0.00 -0.01 -0.04 4.32 3.44 1a8dA1 THR 249 HG23 -0.22 -0.02 0.03 -0.04 1.22 0.97 1a8dA1 PHE 250 H -0.19 0.10 0.01 -0.55 8.34 7.71 1a8dA1 PHE 250 HA -0.08 0.17 1.17 -0.75 4.62 5.13 1a8dA1 PHE 250 HB2 -0.22 -0.01 0.08 -0.04 3.15 2.96 1a8dA1 PHE 250 HB3 -0.18 0.12 0.12 -0.04 3.06 3.08 1a8dA1 PHE 250 HD2 -0.12 0.09 -0.25 -0.04 7.28 6.95 1a8dA1 PHE 250 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 1a8dA1 PHE 250 HZ 0.13 -0.04 -0.05 -0.04 7.32 7.32 1a8dA1 LEU 251 H 0.08 0.43 0.28 -0.55 8.37 8.63 1a8dA1 LEU 251 HA -0.03 0.17 0.64 -0.75 4.35 4.37 1a8dA1 LEU 251 HB2 -0.10 -0.03 0.00 -0.04 1.64 1.47 1a8dA1 LEU 251 HB3 -0.13 0.03 0.02 -0.04 1.64 1.51 1a8dA1 LEU 251 HG -0.03 -0.05 -0.16 -0.04 1.64 1.36 1a8dA1 LEU 251 HD13 -0.12 -0.00 -0.32 -0.04 0.93 0.44 1a8dA1 LEU 251 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.64 1a8dA1 ARG 252 H -0.04 0.24 0.10 -0.55 8.46 8.21 1a8dA1 ARG 252 HA -0.07 0.17 0.90 -0.75 4.34 4.60 1a8dA1 ARG 252 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 1a8dA1 ARG 252 HB3 -0.15 0.00 -0.12 -0.04 1.80 1.50 1a8dA1 ARG 252 HG2 -0.16 0.04 -0.38 -0.04 1.67 1.13 1a8dA1 ARG 252 HG3 -0.07 0.03 -0.43 -0.04 1.67 1.15 1a8dA1 ARG 252 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1a8dA1 ARG 252 HD3 -0.44 0.00 -0.03 -0.04 3.22 2.71 1a8dA1 ASP 253 H 0.02 0.58 0.09 -0.55 8.40 8.54 1a8dA1 ASP 253 HA 0.01 0.10 0.64 -0.75 4.63 4.63 1a8dA1 ASP 253 HB2 0.23 0.17 0.29 -0.04 2.71 3.35 1a8dA1 ASP 253 HB3 0.16 -0.01 0.03 -0.04 2.70 2.84 1a8dA1 PHE 254 H 0.07 0.55 0.31 -0.55 8.34 8.72 1a8dA1 PHE 254 HA -0.07 0.20 0.40 -0.75 4.62 4.39 1a8dA1 PHE 254 HB2 -0.33 -0.07 -0.10 -0.04 3.15 2.61 1a8dA1 PHE 254 HB3 -1.00 -0.03 0.11 -0.04 3.06 2.10 1a8dA1 PHE 254 HD2 -1.94 -0.02 -0.05 -0.04 7.28 5.23 1a8dA1 PHE 254 HE2 -1.32 -0.00 -0.02 -0.04 7.38 6.00 1a8dA1 PHE 254 HZ -1.59 0.07 0.05 -0.04 7.32 5.81 1a8dA1 TRP 255 H -0.03 0.01 -0.27 -0.55 7.97 7.13 1a8dA1 TRP 255 HA -0.08 0.20 0.55 -0.75 4.62 4.54 1a8dA1 TRP 255 HB2 0.10 -0.11 -0.01 -0.04 3.23 3.17 1a8dA1 TRP 255 HB3 0.03 0.20 0.20 -0.04 3.23 3.62 1a8dA1 TRP 255 HD1 0.19 -0.03 0.01 -0.04 7.22 7.34 1a8dA1 TRP 255 HE1 0.23 0.38 0.01 -0.04 10.20 10.77 1a8dA1 TRP 255 HE3 -0.01 0.06 -0.31 -0.04 7.59 7.29 1a8dA1 TRP 255 HZ2 0.11 0.02 -0.03 -0.04 7.44 7.50 1a8dA1 TRP 255 HZ3 0.15 0.17 -0.07 -0.04 7.13 7.34 1a8dA1 TRP 255 HH2 -0.64 -0.05 -0.08 -0.04 7.19 6.38 1a8dA1 GLY 256 H -0.06 0.50 -0.35 -0.55 8.43 7.98 1a8dA1 GLY 256 HA2 -1.20 0.10 0.24 -0.51 4.01 2.64 1a8dA1 GLY 256 HA3 -0.54 0.07 0.67 -0.51 4.01 3.70 1a8dA1 ASN 257 H 0.19 -0.08 -0.20 -0.55 8.53 7.89 1a8dA1 ASN 257 HA 0.05 0.25 0.52 -0.75 4.76 4.83 1a8dA1 ASN 257 HB2 0.26 -0.11 -0.03 -0.04 2.88 2.96 1a8dA1 ASN 257 HB3 0.16 0.09 -0.00 -0.04 2.79 2.99 1a8dA1 ASN 257 HD21 0.17 0.01 -0.11 -0.04 7.03 7.06 1a8dA1 ASN 257 HD22 0.30 -0.05 -0.07 -0.04 7.74 7.87 1a8dA1 PRO 258 HA -0.16 0.27 0.48 -0.51 4.44 4.53 1a8dA1 PRO 258 HB2 -0.76 -0.04 -0.01 -0.04 2.28 1.43 1a8dA1 PRO 258 HB3 -0.79 0.01 0.10 -0.04 2.02 1.30 1a8dA1 PRO 258 HG2 -0.71 -0.05 0.10 -0.04 2.03 1.33 1a8dA1 PRO 258 HG3 -0.39 0.10 0.10 -0.04 2.03 1.80 1a8dA1 PRO 258 HD2 -0.04 0.03 0.15 -0.04 3.68 3.78 1a8dA1 PRO 258 HD3 -0.11 0.22 0.18 -0.04 3.65 3.90 1a8dA1 LEU 259 H -0.08 0.63 0.14 -0.55 8.37 8.52 1a8dA1 LEU 259 HA 0.06 0.03 0.44 -0.75 4.35 4.13 1a8dA1 LEU 259 HB2 -0.15 0.01 -0.41 -0.04 1.64 1.05 1a8dA1 LEU 259 HB3 -0.14 -0.03 -0.07 -0.04 1.64 1.36 1a8dA1 LEU 259 HG -0.25 0.03 -0.10 -0.04 1.64 1.28 1a8dA1 LEU 259 HD13 -0.56 0.03 -0.17 -0.04 0.93 0.18 1a8dA1 LEU 259 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.15 1a8dA1 ARG 260 H 0.31 0.18 0.15 -0.55 8.46 8.55 1a8dA1 ARG 260 HA 0.06 0.20 1.11 -0.75 4.34 4.95 1a8dA1 ARG 260 HB2 0.17 -0.04 -0.04 -0.04 1.90 1.95 1a8dA1 ARG 260 HB3 0.10 0.08 0.06 -0.04 1.80 2.00 1a8dA1 ARG 260 HG2 0.39 0.03 -0.44 -0.04 1.67 1.60 1a8dA1 ARG 260 HG3 0.25 0.09 -0.20 -0.04 1.67 1.77 1a8dA1 ARG 260 HD2 0.14 -0.06 -0.09 -0.04 3.22 3.17 1a8dA1 ARG 260 HD3 0.24 0.01 -0.07 -0.04 3.22 3.36 1a8dA1 TYR 261 H 0.10 0.58 0.25 -0.55 8.29 8.66 1a8dA1 TYR 261 HA 0.13 0.07 0.55 -0.75 4.56 4.56 1a8dA1 TYR 261 HB2 0.03 0.05 0.09 -0.04 3.06 3.20 1a8dA1 TYR 261 HB3 0.06 -0.05 0.07 -0.04 2.98 3.02 1a8dA1 TYR 261 HD2 0.08 0.06 -0.43 -0.04 7.15 6.82 1a8dA1 TYR 261 HE2 0.10 0.08 -0.35 -0.04 6.85 6.64 1a8dA1 ASP 262 H 0.25 0.65 0.32 -0.55 8.40 9.07 1a8dA1 ASP 262 HA 0.09 -0.04 0.30 -0.75 4.63 4.23 1a8dA1 ASP 262 HB2 0.07 0.25 -0.13 -0.04 2.71 2.85 1a8dA1 ASP 262 HB3 0.03 -0.04 0.14 -0.04 2.70 2.79 1a8dA1 THR 263 H 0.11 0.10 -0.13 -0.55 8.28 7.82 1a8dA1 THR 263 HA -0.07 0.11 0.85 -0.75 4.39 4.52 1a8dA1 THR 263 HB -0.05 0.06 -0.09 -0.04 4.32 4.19 1a8dA1 THR 263 HG23 -0.39 0.02 -0.13 -0.04 1.22 0.67 1a8dA1 GLU 264 H -0.12 0.10 0.12 -0.55 8.60 8.15 1a8dA1 GLU 264 HA -0.06 0.29 0.64 -0.75 4.29 4.40 1a8dA1 GLU 264 HB2 -0.11 -0.04 0.13 -0.04 2.09 2.02 1a8dA1 GLU 264 HB3 -0.16 0.01 0.00 -0.04 1.99 1.80 1a8dA1 GLU 264 HG2 -0.05 0.00 -0.09 -0.04 2.34 2.16 1a8dA1 GLU 264 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.28 1a8dA1 TYR 265 H 0.09 0.71 0.42 -0.55 8.29 8.96 1a8dA1 TYR 265 HA 0.09 0.22 0.76 -0.75 4.56 4.88 1a8dA1 TYR 265 HB2 0.08 -0.05 -0.05 -0.04 3.06 2.99 1a8dA1 TYR 265 HB3 0.05 -0.05 -0.20 -0.04 2.98 2.75 1a8dA1 TYR 265 HD2 0.24 -0.06 -0.35 -0.04 7.15 6.94 1a8dA1 TYR 265 HE2 0.16 0.10 -0.00 -0.04 6.85 7.06 1a8dA1 TYR 266 H 0.38 0.73 0.31 -0.55 8.29 9.17 1a8dA1 TYR 266 HA 0.17 0.30 1.01 -0.75 4.56 5.29 1a8dA1 TYR 266 HB2 0.06 -0.05 0.17 -0.04 3.06 3.20 1a8dA1 TYR 266 HB3 0.07 0.10 0.06 -0.04 2.98 3.17 1a8dA1 TYR 266 HD2 0.17 0.20 -0.16 -0.04 7.15 7.32 1a8dA1 TYR 266 HE2 0.09 0.02 -0.19 -0.04 6.85 6.73 1a8dA1 LEU 267 H 0.16 0.17 0.19 -0.55 8.37 8.35 1a8dA1 LEU 267 HA -0.13 0.40 1.01 -0.75 4.35 4.88 1a8dA1 LEU 267 HB2 -0.41 -0.06 0.08 -0.04 1.64 1.21 1a8dA1 LEU 267 HB3 -0.11 -0.01 -0.14 -0.04 1.64 1.34 1a8dA1 LEU 267 HG -0.80 0.07 -0.11 -0.04 1.64 0.76 1a8dA1 LEU 267 HD13 -1.21 0.02 -0.30 -0.04 0.93 -0.60 1a8dA1 LEU 267 HD23 -1.61 -0.02 -0.13 -0.04 0.89 -0.91 1a8dA1 ILE 268 H 0.21 0.53 0.31 -0.55 8.25 8.74 1a8dA1 ILE 268 HA 0.17 0.28 0.81 -0.75 4.18 4.69 1a8dA1 ILE 268 HB 0.26 -0.11 0.10 -0.04 1.89 2.10 1a8dA1 ILE 268 HG12 0.03 0.15 -0.03 -0.04 1.49 1.60 1a8dA1 ILE 268 HG13 0.02 -0.11 -0.48 -0.04 1.21 0.60 1a8dA1 ILE 268 HG23 0.12 0.07 -0.12 -0.04 0.93 0.96 1a8dA1 ILE 268 HD13 -0.15 -0.00 -0.04 -0.04 0.88 0.64 1a8dA1 PRO 269 HA -0.73 0.21 0.69 -0.51 4.44 4.09 1a8dA1 PRO 269 HB2 -0.45 -0.17 -0.06 -0.04 2.28 1.56 1a8dA1 PRO 269 HB3 -1.12 0.09 0.00 -0.04 2.02 0.96 1a8dA1 PRO 269 HG2 -0.13 0.15 0.06 -0.04 2.03 2.07 1a8dA1 PRO 269 HG3 -0.14 0.00 -0.03 -0.04 2.03 1.83 1a8dA1 PRO 269 HD2 0.03 0.38 0.17 -0.04 3.68 4.22 1a8dA1 PRO 269 HD3 0.19 0.10 -0.03 -0.04 3.65 3.87 1a8dA1 VAL 270 H -0.49 0.54 0.24 -0.55 8.24 7.98 1a8dA1 VAL 270 HA -0.28 0.09 0.29 -0.75 4.13 3.47 1a8dA1 VAL 270 HB -0.33 -0.02 0.05 -0.04 2.12 1.79 1a8dA1 VAL 270 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.67 1a8dA1 VAL 270 HG23 -0.93 0.02 -0.21 -0.04 0.95 -0.22 1a8dA1 ALA 271 H -0.27 0.13 -0.28 -0.55 8.40 7.43 1a8dA1 ALA 271 HA -0.07 0.12 0.35 -0.75 4.34 3.98 1a8dA1 ALA 271 HB3 -0.12 -0.01 -0.12 -0.04 1.41 1.11 1a8dA1 SER 272 H -0.14 0.38 -0.64 -0.55 8.46 7.51 1a8dA1 SER 272 HA -0.05 0.08 0.40 -0.75 4.49 4.17 1a8dA1 SER 272 HB2 -0.05 -0.06 0.14 -0.04 3.95 3.94 1a8dA1 SER 272 HB3 -0.06 0.07 0.10 -0.04 3.93 4.00 1a8dA1 SER 273 H -0.01 0.19 -0.06 -0.55 8.46 8.03 1a8dA1 SER 273 HA -0.00 0.20 0.28 -0.75 4.49 4.21 1a8dA1 SER 273 HB2 -0.20 0.01 0.07 -0.04 3.95 3.78 1a8dA1 SER 273 HB3 0.27 0.13 0.07 -0.04 3.93 4.36 1a8dA1 SER 274 H -0.08 0.02 -0.34 -0.55 8.46 7.51 1a8dA1 SER 274 HA -0.16 0.14 0.71 -0.75 4.49 4.43 1a8dA1 SER 274 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 1a8dA1 SER 274 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.85 1a8dA1 LYS 275 H -0.05 0.40 -0.21 -0.55 8.42 8.00 1a8dA1 LYS 275 HA -0.00 0.18 1.10 -0.75 4.32 4.84 1a8dA1 LYS 275 HB2 0.00 0.08 0.08 -0.04 1.87 2.00 1a8dA1 LYS 275 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 1a8dA1 LYS 275 HG2 -0.03 -0.14 -0.14 -0.04 1.46 1.11 1a8dA1 LYS 275 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1a8dA1 LYS 275 HD2 0.03 0.01 -0.34 -0.04 1.69 1.34 1a8dA1 LYS 275 HD3 0.00 -0.00 -0.33 -0.04 1.68 1.31 1a8dA1 LYS 275 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1a8dA1 LYS 275 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.84 1a8dA1 ASP 276 H 0.03 0.60 0.37 -0.55 8.40 8.84 1a8dA1 ASP 276 HA 0.07 0.29 0.92 -0.75 4.63 5.15 1a8dA1 ASP 276 HB2 0.03 -0.05 -0.07 -0.04 2.71 2.57 1a8dA1 ASP 276 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 1a8dA1 VAL 277 H 0.13 0.25 0.29 -0.55 8.24 8.36 1a8dA1 VAL 277 HA 0.05 0.26 1.02 -0.75 4.13 4.71 1a8dA1 VAL 277 HB 0.24 -0.08 0.19 -0.04 2.12 2.43 1a8dA1 VAL 277 HG13 0.16 -0.00 -0.10 -0.04 0.97 0.98 1a8dA1 VAL 277 HG23 0.21 0.06 -0.09 -0.04 0.95 1.09 1a8dA1 GLN 278 H -0.24 0.83 0.43 -0.55 8.47 8.94 1a8dA1 GLN 278 HA -0.13 0.10 0.88 -0.75 4.36 4.46 1a8dA1 GLN 278 HB2 -0.98 0.05 -0.05 -0.04 2.15 1.13 1a8dA1 GLN 278 HB3 -0.33 0.03 0.04 -0.04 2.02 1.72 1a8dA1 GLN 278 HG2 -0.15 -0.01 -0.27 -0.04 2.40 1.93 1a8dA1 GLN 278 HG3 -0.11 0.02 -0.09 -0.04 2.39 2.17 1a8dA1 GLN 278 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 1a8dA1 GLN 278 HE22 -0.02 -0.01 0.08 -0.04 7.69 7.70 1a8dA1 LEU 279 H -0.17 0.21 0.13 -0.55 8.37 7.99 1a8dA1 LEU 279 HA -0.15 0.20 0.96 -0.75 4.35 4.61 1a8dA1 LEU 279 HB2 -0.30 -0.00 -0.10 -0.04 1.64 1.19 1a8dA1 LEU 279 HB3 -0.38 -0.02 0.00 -0.04 1.64 1.20 1a8dA1 LEU 279 HG -0.28 -0.09 -0.50 -0.04 1.64 0.73 1a8dA1 LEU 279 HD13 -0.16 0.08 -0.13 -0.04 0.93 0.68 1a8dA1 LEU 279 HD23 -0.77 -0.01 -0.24 -0.04 0.89 -0.17 1a8dA1 LYS 280 H -0.15 0.75 0.24 -0.55 8.42 8.71 1a8dA1 LYS 280 HA 0.05 0.08 0.57 -0.75 4.32 4.27 1a8dA1 LYS 280 HB2 -0.60 -0.02 0.06 -0.04 1.87 1.27 1a8dA1 LYS 280 HB3 -0.47 0.04 0.19 -0.04 1.79 1.51 1a8dA1 LYS 280 HG2 -0.13 -0.02 -0.20 -0.04 1.46 1.06 1a8dA1 LYS 280 HG3 -0.10 0.01 -0.15 -0.04 1.46 1.18 1a8dA1 LYS 280 HD2 -0.37 0.01 -0.00 -0.04 1.69 1.29 1a8dA1 LYS 280 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.50 1a8dA1 LYS 280 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1a8dA1 LYS 280 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 1a8dA1 ASN 281 H -0.15 0.26 -0.03 -0.55 8.53 8.07 1a8dA1 ASN 281 HA -0.08 0.08 0.48 -0.75 4.76 4.48 1a8dA1 ASN 281 HB2 -0.05 -0.12 -0.23 -0.04 2.88 2.44 1a8dA1 ASN 281 HB3 -0.04 0.17 -0.07 -0.04 2.79 2.81 1a8dA1 ASN 281 HD21 0.01 -0.04 0.08 -0.04 7.03 7.05 1a8dA1 ASN 281 HD22 -0.00 -0.10 0.17 -0.04 7.74 7.77 1a8dA1 ILE 282 H -0.10 0.11 0.09 -0.55 8.25 7.80 1a8dA1 ILE 282 HA -0.21 0.09 0.54 -0.75 4.18 3.85 1a8dA1 ILE 282 HB -0.07 -0.01 0.08 -0.04 1.89 1.85 1a8dA1 ILE 282 HG12 -0.07 -0.06 0.06 -0.04 1.49 1.38 1a8dA1 ILE 282 HG13 -0.09 0.04 -0.00 -0.04 1.21 1.12 1a8dA1 ILE 282 HG23 -0.14 0.03 -0.04 -0.04 0.93 0.74 1a8dA1 ILE 282 HD13 -0.53 -0.00 -0.08 -0.04 0.88 0.23 1a8dA1 THR 283 H -0.05 0.69 0.30 -0.55 8.28 8.68 1a8dA1 THR 283 HA 0.06 0.02 -0.11 -0.75 4.39 3.61 1a8dA1 THR 283 HB -0.01 -0.15 0.13 -0.04 4.32 4.25 1a8dA1 THR 283 HG23 -0.04 0.05 -0.23 -0.04 1.22 0.95 1a8dA1 ASP 284 H -0.02 0.48 -0.20 -0.55 8.40 8.11 1a8dA1 ASP 284 HA 0.12 0.17 0.79 -0.75 4.63 4.96 1a8dA1 ASP 284 HB2 0.00 0.06 -0.17 -0.04 2.71 2.56 1a8dA1 ASP 284 HB3 -0.07 -0.06 0.09 -0.04 2.70 2.62 1a8dA1 TYR 285 H 0.17 0.06 0.18 -0.55 8.29 8.14 1a8dA1 TYR 285 HA 0.07 0.33 0.58 -0.75 4.56 4.78 1a8dA1 TYR 285 HB2 0.12 0.09 0.19 -0.04 3.06 3.41 1a8dA1 TYR 285 HB3 0.07 0.00 0.13 -0.04 2.98 3.14 1a8dA1 TYR 285 HD2 0.13 0.10 -0.10 -0.04 7.15 7.24 1a8dA1 TYR 285 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 1a8dA1 MET 286 H 0.29 0.23 0.25 -0.55 8.47 8.69 1a8dA1 MET 286 HA 0.06 0.16 1.16 -0.75 4.52 5.15 1a8dA1 MET 286 HB2 0.16 -0.08 0.08 -0.04 2.15 2.27 1a8dA1 MET 286 HB3 0.07 0.12 0.13 -0.04 2.03 2.31 1a8dA1 MET 286 HG2 -0.03 0.00 -0.10 -0.04 2.63 2.46 1a8dA1 MET 286 HG3 0.07 -0.03 -0.18 -0.04 2.56 2.37 1a8dA1 MET 286 HE3 0.13 -0.00 -0.15 -0.04 2.10 2.03 1a8dA1 TYR 287 H -0.18 0.58 0.35 -0.55 8.29 8.49 1a8dA1 TYR 287 HA 0.19 0.22 0.92 -0.75 4.56 5.14 1a8dA1 TYR 287 HB2 0.17 -0.01 0.02 -0.04 3.06 3.20 1a8dA1 TYR 287 HB3 0.34 -0.00 -0.28 -0.04 2.98 3.00 1a8dA1 TYR 287 HD2 0.00 0.09 -0.30 -0.04 7.15 6.90 1a8dA1 TYR 287 HE2 -0.05 0.01 -0.28 -0.04 6.85 6.49 1a8dA1 LEU 288 H 0.26 0.35 0.31 -0.55 8.37 8.74 1a8dA1 LEU 288 HA 0.06 0.34 0.96 -0.75 4.35 4.96 1a8dA1 LEU 288 HB2 0.10 -0.12 0.09 -0.04 1.64 1.67 1a8dA1 LEU 288 HB3 0.07 0.06 0.05 -0.04 1.64 1.77 1a8dA1 LEU 288 HG 0.14 0.05 0.02 -0.04 1.64 1.81 1a8dA1 LEU 288 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1a8dA1 LEU 288 HD23 0.18 0.01 -0.20 -0.04 0.89 0.84 1a8dA1 THR 289 H 0.03 0.61 0.36 -0.55 8.28 8.73 1a8dA1 THR 289 HA 0.11 0.16 0.84 -0.75 4.39 4.75 1a8dA1 THR 289 HB 0.06 0.03 0.06 -0.04 4.32 4.43 1a8dA1 THR 289 HG23 0.07 0.00 -0.19 -0.04 1.22 1.07 1a8dA1 ASN 290 H 0.05 0.11 0.12 -0.55 8.53 8.27 1a8dA1 ASN 290 HA 0.01 0.13 0.70 -0.75 4.76 4.85 1a8dA1 ASN 290 HB2 0.02 -0.06 0.14 -0.04 2.88 2.94 1a8dA1 ASN 290 HB3 0.01 0.14 0.00 -0.04 2.79 2.90 1a8dA1 ASN 290 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1a8dA1 ASN 290 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1a8dA1 ALA 291 H -0.01 0.75 0.46 -0.55 8.40 9.05 1a8dA1 ALA 291 HA 0.01 0.02 0.52 -0.75 4.34 4.14 1a8dA1 ALA 291 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1a8dA1 PRO 292 HA 0.03 0.09 0.66 -0.51 4.44 4.71 1a8dA1 PRO 292 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1a8dA1 PRO 292 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1a8dA1 PRO 292 HG2 0.06 -0.02 0.01 -0.04 2.03 2.04 1a8dA1 PRO 292 HG3 0.05 0.03 0.05 -0.04 2.03 2.11 1a8dA1 PRO 292 HD2 0.03 0.10 0.21 -0.04 3.68 3.97 1a8dA1 PRO 292 HD3 0.03 0.15 0.18 -0.04 3.65 3.98 1a8dA1 SER 293 H 0.03 0.19 0.21 -0.55 8.46 8.35 1a8dA1 SER 293 HA 0.09 0.11 1.14 -0.75 4.49 5.08 1a8dA1 SER 293 HB2 0.05 0.02 -0.09 -0.04 3.95 3.88 1a8dA1 SER 293 HB3 0.04 0.06 -0.19 -0.04 3.93 3.79 1a8dA1 TYR 294 H -0.01 0.76 0.32 -0.55 8.29 8.80 1a8dA1 TYR 294 HA -0.11 0.18 0.98 -0.75 4.56 4.85 1a8dA1 TYR 294 HB2 -0.20 0.00 -0.01 -0.04 3.06 2.80 1a8dA1 TYR 294 HB3 -0.93 0.05 0.11 -0.04 2.98 2.18 1a8dA1 TYR 294 HD2 -0.37 0.02 -0.11 -0.04 7.15 6.64 1a8dA1 TYR 294 HE2 -0.04 0.05 -0.08 -0.04 6.85 6.74 1a8dA1 THR 295 H -0.61 0.27 0.19 -0.55 8.28 7.59 1a8dA1 THR 295 HA -0.22 0.23 1.07 -0.75 4.39 4.72 1a8dA1 THR 295 HB -0.20 -0.01 0.05 -0.04 4.32 4.11 1a8dA1 THR 295 HG23 -0.12 -0.01 -0.06 -0.04 1.22 0.99 1a8dA1 ASN 296 H -0.13 0.59 0.17 -0.55 8.53 8.61 1a8dA1 ASN 296 HA -0.19 0.15 0.93 -0.75 4.76 4.90 1a8dA1 ASN 296 HB2 -0.13 0.04 -0.08 -0.04 2.88 2.67 1a8dA1 ASN 296 HB3 0.03 0.02 0.20 -0.04 2.79 3.00 1a8dA1 ASN 296 HD21 0.06 0.04 0.00 -0.04 7.03 7.09 1a8dA1 ASN 296 HD22 0.19 0.02 0.01 -0.04 7.74 7.91 1a8dA1 GLY 297 H -0.08 0.22 0.07 -0.55 8.43 8.10 1a8dA1 GLY 297 HA2 -0.01 0.13 0.50 -0.51 4.01 4.12 1a8dA1 GLY 297 HA3 -0.03 0.10 0.33 -0.51 4.01 3.89 1a8dA1 LYS 298 H -0.02 0.05 -0.12 -0.55 8.42 7.77 1a8dA1 LYS 298 HA -0.00 0.12 0.35 -0.75 4.32 4.03 1a8dA1 LYS 298 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1a8dA1 LYS 298 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1a8dA1 LYS 298 HG2 0.01 0.07 -0.13 -0.04 1.46 1.37 1a8dA1 LYS 298 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1a8dA1 LYS 298 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1a8dA1 LYS 298 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 1a8dA1 LYS 298 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1a8dA1 LYS 298 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1a8dA1 LEU 299 H 0.01 0.02 -0.33 -0.55 8.37 7.53 1a8dA1 LEU 299 HA 0.02 0.21 0.62 -0.75 4.35 4.44 1a8dA1 LEU 299 HB2 0.06 -0.06 0.01 -0.04 1.64 1.61 1a8dA1 LEU 299 HB3 0.05 0.06 0.05 -0.04 1.64 1.75 1a8dA1 LEU 299 HG 0.03 -0.12 -0.13 -0.04 1.64 1.38 1a8dA1 LEU 299 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1a8dA1 LEU 299 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 1a8dA1 ASN 300 H 0.02 0.11 -0.35 -0.55 8.53 7.77 1a8dA1 ASN 300 HA 0.06 -0.04 0.34 -0.75 4.76 4.37 1a8dA1 ASN 300 HB2 0.02 0.01 -0.16 -0.04 2.88 2.71 1a8dA1 ASN 300 HB3 0.03 0.16 0.18 -0.04 2.79 3.11 1a8dA1 ASN 300 HD21 0.04 -0.06 0.04 -0.04 7.03 7.02 1a8dA1 ASN 300 HD22 0.02 0.04 0.06 -0.04 7.74 7.82 1a8dA1 ILE 301 H 0.08 0.30 0.09 -0.55 8.25 8.16 1a8dA1 ILE 301 HA 0.04 0.30 0.90 -0.75 4.18 4.67 1a8dA1 ILE 301 HB 0.12 0.05 0.12 -0.04 1.89 2.14 1a8dA1 ILE 301 HG12 0.13 -0.10 -0.07 -0.04 1.49 1.41 1a8dA1 ILE 301 HG13 0.25 -0.09 -0.26 -0.04 1.21 1.06 1a8dA1 ILE 301 HG23 0.04 0.06 -0.21 -0.04 0.93 0.78 1a8dA1 ILE 301 HD13 0.17 -0.01 -0.08 -0.04 0.88 0.92 1a8dA1 TYR 302 H -0.06 0.70 0.37 -0.55 8.29 8.75 1a8dA1 TYR 302 HA -0.05 0.13 0.58 -0.75 4.56 4.46 1a8dA1 TYR 302 HB2 -0.04 0.10 0.22 -0.04 3.06 3.30 1a8dA1 TYR 302 HB3 -0.04 -0.02 -0.06 -0.04 2.98 2.82 1a8dA1 TYR 302 HD2 0.05 0.00 -0.32 -0.04 7.15 6.83 1a8dA1 TYR 302 HE2 0.05 0.02 -0.11 -0.04 6.85 6.77 1a8dA1 TYR 303 H 0.05 0.59 0.33 -0.55 8.29 8.70 1a8dA1 TYR 303 HA 0.25 -0.04 0.45 -0.75 4.56 4.47 1a8dA1 TYR 303 HB2 0.51 0.21 0.02 -0.04 3.06 3.76 1a8dA1 TYR 303 HB3 0.23 -0.04 0.23 -0.04 2.98 3.36 1a8dA1 TYR 303 HD2 0.23 0.19 -0.40 -0.04 7.15 7.14 1a8dA1 TYR 303 HE2 -0.04 -0.03 -0.08 -0.04 6.85 6.66 1a8dA1 ARG 304 H 0.27 0.09 0.12 -0.55 8.46 8.39 1a8dA1 ARG 304 HA 0.12 0.05 0.60 -0.75 4.34 4.36 1a8dA1 ARG 304 HB2 -0.04 0.15 0.07 -0.04 1.90 2.04 1a8dA1 ARG 304 HB3 -0.03 -0.08 0.10 -0.04 1.80 1.75 1a8dA1 ARG 304 HG2 -0.61 0.03 -0.00 -0.04 1.67 1.05 1a8dA1 ARG 304 HG3 0.04 -0.18 0.09 -0.04 1.67 1.58 1a8dA1 ARG 304 HD2 -0.15 -0.07 -0.14 -0.04 3.22 2.82 1a8dA1 ARG 304 HD3 -0.04 0.23 -0.43 -0.04 3.22 2.94 1a8dA1 ARG 305 H 0.13 0.76 0.41 -0.55 8.46 9.21 1a8dA1 ARG 305 HA 0.50 -0.00 0.49 -0.75 4.34 4.57 1a8dA1 ARG 305 HB2 0.11 0.10 0.02 -0.04 1.90 2.09 1a8dA1 ARG 305 HB3 0.17 0.02 0.02 -0.04 1.80 1.97 1a8dA1 ARG 305 HG2 0.22 -0.09 -0.10 -0.04 1.67 1.66 1a8dA1 ARG 305 HG3 0.15 -0.11 -0.14 -0.04 1.67 1.52 1a8dA1 ARG 305 HD2 0.12 0.03 -0.32 -0.04 3.22 3.00 1a8dA1 ARG 305 HD3 0.09 -0.01 -0.30 -0.04 3.22 2.96 1a8dA1 LEU 306 H 0.12 0.05 0.10 -0.55 8.37 8.10 1a8dA1 LEU 306 HA -0.30 0.25 0.90 -0.75 4.35 4.44 1a8dA1 LEU 306 HB2 -1.43 -0.03 -0.06 -0.04 1.64 0.08 1a8dA1 LEU 306 HB3 -1.10 -0.02 0.05 -0.04 1.64 0.53 1a8dA1 LEU 306 HG -0.69 -0.03 -0.12 -0.04 1.64 0.77 1a8dA1 LEU 306 HD13 -1.69 0.01 -0.08 -0.04 0.93 -0.87 1a8dA1 LEU 306 HD23 -0.49 0.04 -0.12 -0.04 0.89 0.27 1a8dA1 TYR 307 H -0.49 0.21 0.13 -0.55 8.29 7.58 1a8dA1 TYR 307 HA -1.72 0.07 0.27 -0.75 4.56 2.42 1a8dA1 TYR 307 HB2 -0.13 0.15 0.09 -0.04 3.06 3.14 1a8dA1 TYR 307 HB3 -0.29 -0.02 0.15 -0.04 2.98 2.79 1a8dA1 TYR 307 HD2 -0.07 0.03 -0.09 -0.04 7.15 6.99 1a8dA1 TYR 307 HE2 0.27 0.14 -0.11 -0.04 6.85 7.10 1a8dA1 ASN 308 H -0.16 0.08 -0.28 -0.55 8.53 7.63 1a8dA1 ASN 308 HA 0.06 0.17 0.74 -0.75 4.76 4.97 1a8dA1 ASN 308 HB2 0.01 0.02 -0.05 -0.04 2.88 2.81 1a8dA1 ASN 308 HB3 0.05 -0.06 0.06 -0.04 2.79 2.80 1a8dA1 ASN 308 HD21 0.06 -0.02 -0.07 -0.04 7.03 6.97 1a8dA1 ASN 308 HD22 0.06 0.01 0.07 -0.04 7.74 7.83 1a8dA1 GLY 309 H 0.12 0.05 0.10 -0.55 8.43 8.15 1a8dA1 GLY 309 HA2 0.09 0.04 0.40 -0.51 4.01 4.04 1a8dA1 GLY 309 HA3 0.17 0.13 1.00 -0.51 4.01 4.80 1a8dA1 LEU 310 H 0.09 0.41 0.27 -0.55 8.37 8.60 1a8dA1 LEU 310 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1a8dA1 LEU 310 HB2 -0.27 -0.03 -0.04 -0.04 1.64 1.26 1a8dA1 LEU 310 HB3 -0.43 0.03 -0.04 -0.04 1.64 1.17 1a8dA1 LEU 310 HG -0.06 0.16 -0.11 -0.04 1.64 1.58 1a8dA1 LEU 310 HD13 -0.21 -0.01 -0.28 -0.04 0.93 0.38 1a8dA1 LEU 310 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1a8dA1 LYS 311 H -0.11 0.16 0.23 -0.55 8.42 8.14 1a8dA1 LYS 311 HA -0.38 0.24 0.81 -0.75 4.32 4.24 1a8dA1 LYS 311 HB2 -0.11 0.01 0.22 -0.04 1.87 1.96 1a8dA1 LYS 311 HB3 -0.17 -0.01 -0.02 -0.04 1.79 1.54 1a8dA1 LYS 311 HG2 -0.52 0.01 -0.07 -0.04 1.46 0.84 1a8dA1 LYS 311 HG3 -0.24 0.07 -0.09 -0.04 1.46 1.16 1a8dA1 LYS 311 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.60 1a8dA1 LYS 311 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.55 1a8dA1 LYS 311 HE2 0.12 0.04 -0.00 -0.04 2.99 3.10 1a8dA1 LYS 311 HE3 0.07 0.04 0.02 -0.04 2.99 3.08 1a8dA1 PHE 312 H 0.13 0.89 0.39 -0.55 8.34 9.21 1a8dA1 PHE 312 HA 0.03 0.30 1.10 -0.75 4.62 5.29 1a8dA1 PHE 312 HB2 -0.07 0.05 0.07 -0.04 3.15 3.15 1a8dA1 PHE 312 HB3 0.03 -0.02 0.03 -0.04 3.06 3.06 1a8dA1 PHE 312 HD2 -0.09 0.09 -0.10 -0.04 7.28 7.14 1a8dA1 PHE 312 HE2 -0.11 -0.02 -0.10 -0.04 7.38 7.11 1a8dA1 PHE 312 HZ -0.14 -0.02 -0.12 -0.04 7.32 6.99 1a8dA1 ILE 313 H 0.29 0.56 0.29 -0.55 8.25 8.85 1a8dA1 ILE 313 HA 0.23 0.31 0.74 -0.75 4.18 4.71 1a8dA1 ILE 313 HB 0.19 -0.07 -0.04 -0.04 1.89 1.93 1a8dA1 ILE 313 HG12 0.05 0.13 -0.44 -0.04 1.49 1.19 1a8dA1 ILE 313 HG13 0.06 -0.03 -0.44 -0.04 1.21 0.75 1a8dA1 ILE 313 HG23 0.10 -0.01 -0.25 -0.04 0.93 0.72 1a8dA1 ILE 313 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.60 1a8dA1 ILE 314 H 0.30 0.23 0.18 -0.55 8.25 8.41 1a8dA1 ILE 314 HA 0.30 0.23 0.93 -0.75 4.18 4.88 1a8dA1 ILE 314 HB 0.18 0.01 0.10 -0.04 1.89 2.14 1a8dA1 ILE 314 HG12 0.23 -0.00 -0.13 -0.04 1.49 1.54 1a8dA1 ILE 314 HG13 0.37 -0.06 -0.10 -0.04 1.21 1.39 1a8dA1 ILE 314 HG23 0.18 -0.00 -0.21 -0.04 0.93 0.86 1a8dA1 ILE 314 HD13 -0.08 0.04 -0.12 -0.04 0.88 0.68 1a8dA1 LYS 315 H 0.35 0.73 0.36 -0.55 8.42 9.30 1a8dA1 LYS 315 HA 0.25 0.09 0.90 -0.75 4.32 4.82 1a8dA1 LYS 315 HB2 0.38 0.04 0.02 -0.04 1.87 2.27 1a8dA1 LYS 315 HB3 0.13 0.07 0.04 -0.04 1.79 1.98 1a8dA1 LYS 315 HG2 0.13 0.00 -0.22 -0.04 1.46 1.34 1a8dA1 LYS 315 HG3 0.15 0.01 -0.25 -0.04 1.46 1.32 1a8dA1 LYS 315 HD2 -0.07 0.03 -0.06 -0.04 1.69 1.56 1a8dA1 LYS 315 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1a8dA1 LYS 315 HE2 -0.11 -0.03 -0.11 -0.04 2.99 2.70 1a8dA1 LYS 315 HE3 -0.46 -0.01 -0.11 -0.04 2.99 2.36 1a8dA1 ARG 316 H -0.17 0.09 0.09 -0.55 8.46 7.92 1a8dA1 ARG 316 HA 0.00 0.15 0.58 -0.75 4.34 4.32 1a8dA1 ARG 316 HB2 -0.17 -0.09 -0.02 -0.04 1.90 1.58 1a8dA1 ARG 316 HB3 -0.08 0.11 -0.19 -0.04 1.80 1.59 1a8dA1 ARG 316 HG2 -0.63 0.07 -0.01 -0.04 1.67 1.06 1a8dA1 ARG 316 HG3 -1.31 -0.05 -0.01 -0.04 1.67 0.26 1a8dA1 ARG 316 HD2 -0.23 -0.16 -0.00 -0.04 3.22 2.79 1a8dA1 ARG 316 HD3 -0.16 0.08 -0.04 -0.04 3.22 3.06 1a8dA1 TYR 317 H 0.28 0.60 0.25 -0.55 8.29 8.87 1a8dA1 TYR 317 HA 0.10 0.06 0.33 -0.75 4.56 4.29 1a8dA1 TYR 317 HB2 0.17 0.02 -0.36 -0.04 3.06 2.85 1a8dA1 TYR 317 HB3 0.14 -0.03 -0.04 -0.04 2.98 3.01 1a8dA1 TYR 317 HD2 0.05 0.06 -0.17 -0.04 7.15 7.05 1a8dA1 TYR 317 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.73 1a8dA1 THR 318 H 0.19 0.10 -0.11 -0.55 8.28 7.91 1a8dA1 THR 318 HA -0.00 0.21 0.82 -0.75 4.39 4.67 1a8dA1 THR 318 HB 0.12 -0.04 0.15 -0.04 4.32 4.51 1a8dA1 THR 318 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 1a8dA1 PRO 319 HA -0.05 -0.06 0.29 -0.51 4.44 4.12 1a8dA1 PRO 319 HB2 -0.02 0.04 -0.05 -0.04 2.28 2.20 1a8dA1 PRO 319 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 1a8dA1 PRO 319 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1a8dA1 PRO 319 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.02 1a8dA1 PRO 319 HD2 -0.04 0.08 0.14 -0.04 3.68 3.82 1a8dA1 PRO 319 HD3 -0.06 0.45 -0.07 -0.04 3.65 3.93 1a8dA1 ASN 320 H -0.04 0.04 0.17 -0.55 8.53 8.15 1a8dA1 ASN 320 HA -0.03 0.00 0.37 -0.75 4.76 4.35 1a8dA1 ASN 320 HB2 -0.01 0.06 -0.19 -0.04 2.88 2.69 1a8dA1 ASN 320 HB3 -0.01 0.04 0.27 -0.04 2.79 3.04 1a8dA1 ASN 320 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1a8dA1 ASN 320 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1a8dA1 ASN 321 H -0.04 0.17 0.05 -0.55 8.53 8.15 1a8dA1 ASN 321 HA 0.00 0.26 0.95 -0.75 4.76 5.22 1a8dA1 ASN 321 HB2 -0.02 0.01 0.08 -0.04 2.88 2.91 1a8dA1 ASN 321 HB3 0.02 -0.02 0.19 -0.04 2.79 2.94 1a8dA1 ASN 321 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 1a8dA1 ASN 321 HD22 0.03 -0.04 0.05 -0.04 7.74 7.73 1a8dA1 GLU 322 H -0.01 0.07 -0.54 -0.55 8.60 7.56 1a8dA1 GLU 322 HA -0.02 0.03 0.23 -0.75 4.29 3.77 1a8dA1 GLU 322 HB2 -0.00 0.05 -0.10 -0.04 2.09 2.00 1a8dA1 GLU 322 HB3 -0.01 -0.20 0.23 -0.04 1.99 1.97 1a8dA1 GLU 322 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1a8dA1 GLU 322 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 1a8dA1 ILE 323 H -0.01 0.08 0.17 -0.55 8.25 7.94 1a8dA1 ILE 323 HA -0.03 0.03 0.29 -0.75 4.18 3.72 1a8dA1 ILE 323 HB -0.02 0.00 0.11 -0.04 1.89 1.95 1a8dA1 ILE 323 HG12 -0.00 -0.03 -0.00 -0.04 1.49 1.42 1a8dA1 ILE 323 HG13 -0.04 0.03 -0.39 -0.04 1.21 0.76 1a8dA1 ILE 323 HG23 0.00 0.00 0.13 -0.04 0.93 1.02 1a8dA1 ILE 323 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 1a8dA1 ASP 324 H -0.01 0.15 -0.00 -0.55 8.40 7.99 1a8dA1 ASP 324 HA -0.13 -0.02 0.38 -0.75 4.63 4.11 1a8dA1 ASP 324 HB2 0.04 -0.03 0.12 -0.04 2.71 2.80 1a8dA1 ASP 324 HB3 0.04 0.13 0.13 -0.04 2.70 2.96 1a8dA1 SER 325 H -0.41 0.08 0.21 -0.55 8.46 7.80 1a8dA1 SER 325 HA 0.07 0.24 0.98 -0.75 4.49 5.03 1a8dA1 SER 325 HB2 -0.08 -0.03 0.16 -0.04 3.95 3.97 1a8dA1 SER 325 HB3 -0.07 0.07 0.04 -0.04 3.93 3.94 1a8dA1 PHE 326 H -0.09 0.01 0.02 -0.55 8.34 7.73 1a8dA1 PHE 326 HA -0.20 0.30 0.67 -0.75 4.62 4.64 1a8dA1 PHE 326 HB2 -0.68 -0.09 0.09 -0.04 3.15 2.43 1a8dA1 PHE 326 HB3 -1.26 0.10 -0.07 -0.04 3.06 1.79 1a8dA1 PHE 326 HD2 -0.36 0.10 -0.08 -0.04 7.28 6.89 1a8dA1 PHE 326 HE2 -0.09 0.02 -0.04 -0.04 7.38 7.23 1a8dA1 PHE 326 HZ -0.07 -0.00 -0.01 -0.04 7.32 7.20 1a8dA1 VAL 327 H -0.07 0.62 0.14 -0.55 8.24 8.39 1a8dA1 VAL 327 HA 0.00 0.09 0.72 -0.75 4.13 4.19 1a8dA1 VAL 327 HB -0.17 -0.04 -0.05 -0.04 2.12 1.81 1a8dA1 VAL 327 HG13 -0.15 0.01 -0.21 -0.04 0.97 0.58 1a8dA1 VAL 327 HG23 -0.77 0.03 -0.37 -0.04 0.95 -0.20 1a8dA1 LYS 328 H 0.21 0.14 0.17 -0.55 8.42 8.39 1a8dA1 LYS 328 HA 0.20 0.22 0.96 -0.75 4.32 4.95 1a8dA1 LYS 328 HB2 0.08 -0.03 0.01 -0.04 1.87 1.88 1a8dA1 LYS 328 HB3 -0.01 0.13 0.13 -0.04 1.79 1.99 1a8dA1 LYS 328 HG2 0.18 -0.03 -0.02 -0.04 1.46 1.55 1a8dA1 LYS 328 HG3 0.64 -0.01 -0.15 -0.04 1.46 1.89 1a8dA1 LYS 328 HD2 0.21 -0.08 0.11 -0.04 1.69 1.88 1a8dA1 LYS 328 HD3 0.15 -0.01 0.02 -0.04 1.68 1.79 1a8dA1 LYS 328 HE2 0.22 -0.05 0.02 -0.04 2.99 3.13 1a8dA1 LYS 328 HE3 0.40 0.02 0.01 -0.04 2.99 3.38 1a8dA1 SER 329 H -0.02 0.38 0.20 -0.55 8.46 8.47 1a8dA1 SER 329 HA -0.05 0.13 0.50 -0.75 4.49 4.32 1a8dA1 SER 329 HB2 -0.05 0.07 0.10 -0.04 3.95 4.03 1a8dA1 SER 329 HB3 -0.06 0.09 0.17 -0.04 3.93 4.10 1a8dA1 GLY 330 H -0.08 0.55 0.34 -0.55 8.43 8.70 1a8dA1 GLY 330 HA2 -0.17 -0.08 0.32 -0.51 4.01 3.57 1a8dA1 GLY 330 HA3 -0.11 0.10 0.63 -0.51 4.01 4.12 1a8dA1 ASP 331 H -0.06 0.56 -0.16 -0.55 8.40 8.19 1a8dA1 ASP 331 HA -0.05 0.02 0.60 -0.75 4.63 4.46 1a8dA1 ASP 331 HB2 0.07 0.12 0.15 -0.04 2.71 3.00 1a8dA1 ASP 331 HB3 0.21 -0.03 -0.05 -0.04 2.70 2.78 1a8dA1 PHE 332 H 0.12 0.10 0.25 -0.55 8.34 8.27 1a8dA1 PHE 332 HA 0.07 0.34 1.10 -0.75 4.62 5.37 1a8dA1 PHE 332 HB2 0.03 -0.09 0.21 -0.04 3.15 3.26 1a8dA1 PHE 332 HB3 -0.10 0.01 0.08 -0.04 3.06 3.01 1a8dA1 PHE 332 HD2 -0.03 0.08 -0.05 -0.04 7.28 7.24 1a8dA1 PHE 332 HE2 -0.14 -0.03 -0.08 -0.04 7.38 7.09 1a8dA1 PHE 332 HZ -0.21 -0.03 -0.05 -0.04 7.32 6.98 1a8dA1 ILE 333 H 0.29 0.74 0.41 -0.55 8.25 9.15 1a8dA1 ILE 333 HA 0.32 0.12 1.06 -0.75 4.18 4.92 1a8dA1 ILE 333 HB 0.28 0.07 -0.01 -0.04 1.89 2.18 1a8dA1 ILE 333 HG12 0.12 -0.04 -0.26 -0.04 1.49 1.27 1a8dA1 ILE 333 HG13 0.19 -0.01 -0.14 -0.04 1.21 1.21 1a8dA1 ILE 333 HG23 0.29 -0.01 -0.43 -0.04 0.93 0.74 1a8dA1 ILE 333 HD13 0.13 -0.02 -0.32 -0.04 0.88 0.63 1a8dA1 LYS 334 H 0.27 0.64 0.22 -0.55 8.42 9.00 1a8dA1 LYS 334 HA 0.15 0.25 0.84 -0.75 4.32 4.81 1a8dA1 LYS 334 HB2 0.24 -0.03 0.02 -0.04 1.87 2.06 1a8dA1 LYS 334 HB3 -0.14 0.01 -0.02 -0.04 1.79 1.60 1a8dA1 LYS 334 HG2 0.13 0.03 0.03 -0.04 1.46 1.62 1a8dA1 LYS 334 HG3 0.29 -0.05 -0.23 -0.04 1.46 1.43 1a8dA1 LYS 334 HD2 0.02 0.12 -0.04 -0.04 1.69 1.76 1a8dA1 LYS 334 HD3 0.12 -0.05 -0.04 -0.04 1.68 1.67 1a8dA1 LYS 334 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.82 1a8dA1 LYS 334 HE3 -0.59 -0.01 0.00 -0.04 2.99 2.35 1a8dA1 LEU 335 H -0.00 0.28 0.20 -0.55 8.37 8.30 1a8dA1 LEU 335 HA 0.19 0.21 0.84 -0.75 4.35 4.84 1a8dA1 LEU 335 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.65 1a8dA1 LEU 335 HB3 0.06 0.00 0.12 -0.04 1.64 1.78 1a8dA1 LEU 335 HG 0.31 0.04 -0.19 -0.04 1.64 1.76 1a8dA1 LEU 335 HD13 0.20 0.02 -0.11 -0.04 0.93 1.00 1a8dA1 LEU 335 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1a8dA1 TYR 336 H 0.34 0.67 0.37 -0.55 8.29 9.12 1a8dA1 TYR 336 HA 0.10 0.24 0.96 -0.75 4.56 5.11 1a8dA1 TYR 336 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 1a8dA1 TYR 336 HB3 0.04 -0.03 -0.14 -0.04 2.98 2.81 1a8dA1 TYR 336 HD2 0.07 0.03 -0.42 -0.04 7.15 6.78 1a8dA1 TYR 336 HE2 0.04 0.01 -0.15 -0.04 6.85 6.72 1a8dA1 VAL 337 H 0.14 0.62 0.29 -0.55 8.24 8.74 1a8dA1 VAL 337 HA -0.27 0.29 0.92 -0.75 4.13 4.32 1a8dA1 VAL 337 HB -0.05 -0.00 0.13 -0.04 2.12 2.16 1a8dA1 VAL 337 HG13 -0.21 -0.02 -0.20 -0.04 0.97 0.51 1a8dA1 VAL 337 HG23 -0.57 -0.00 -0.15 -0.04 0.95 0.18 1a8dA1 SER 338 H -0.05 0.67 0.22 -0.55 8.46 8.75 1a8dA1 SER 338 HA 0.10 0.31 1.12 -0.75 4.49 5.27 1a8dA1 SER 338 HB2 0.00 -0.02 -0.13 -0.04 3.95 3.76 1a8dA1 SER 338 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1a8dA1 TYR 339 H 0.25 0.89 0.27 -0.55 8.29 9.15 1a8dA1 TYR 339 HA 0.01 0.06 0.76 -0.75 4.56 4.63 1a8dA1 TYR 339 HB2 -0.01 -0.00 -0.32 -0.04 3.06 2.68 1a8dA1 TYR 339 HB3 -0.02 0.04 -0.05 -0.04 2.98 2.91 1a8dA1 TYR 339 HD2 -0.08 0.03 -0.07 -0.04 7.15 6.99 1a8dA1 TYR 339 HE2 -0.05 0.00 -0.03 -0.04 6.85 6.74 1a8dA1 ASN 340 H -0.32 0.18 0.15 -0.55 8.53 7.99 1a8dA1 ASN 340 HA -0.12 0.04 0.34 -0.75 4.76 4.27 1a8dA1 ASN 340 HB2 0.11 0.18 -0.02 -0.04 2.88 3.11 1a8dA1 ASN 340 HB3 0.00 0.03 0.22 -0.04 2.79 3.00 1a8dA1 ASN 340 HD21 0.07 0.00 -0.03 -0.04 7.03 7.02 1a8dA1 ASN 340 HD22 0.12 0.04 -0.08 -0.04 7.74 7.78 1a8dA1 ASN 341 H -0.02 0.03 -0.33 -0.55 8.53 7.66 1a8dA1 ASN 341 HA -0.01 -0.01 0.15 -0.75 4.76 4.13 1a8dA1 ASN 341 HB2 -0.02 -0.08 -0.22 -0.04 2.88 2.52 1a8dA1 ASN 341 HB3 -0.01 0.20 0.05 -0.04 2.79 2.99 1a8dA1 ASN 341 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 1a8dA1 ASN 341 HD22 -0.02 0.03 0.15 -0.04 7.74 7.85 1a8dA1 ASN 342 H 0.09 0.55 -0.51 -0.55 8.53 8.12 1a8dA1 ASN 342 HA -0.07 0.17 0.88 -0.75 4.76 4.98 1a8dA1 ASN 342 HB2 0.18 0.12 0.04 -0.04 2.88 3.17 1a8dA1 ASN 342 HB3 -0.35 -0.01 -0.06 -0.04 2.79 2.33 1a8dA1 ASN 342 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 1a8dA1 ASN 342 HD22 -0.10 -0.04 0.09 -0.04 7.74 7.66 1a8dA1 GLU 343 H -0.18 0.16 0.09 -0.55 8.60 8.13 1a8dA1 GLU 343 HA -0.01 0.27 0.90 -0.75 4.29 4.70 1a8dA1 GLU 343 HB2 -0.22 -0.01 0.09 -0.04 2.09 1.91 1a8dA1 GLU 343 HB3 -0.26 -0.01 -0.12 -0.04 1.99 1.56 1a8dA1 GLU 343 HG2 -0.06 0.01 -0.20 -0.04 2.34 2.04 1a8dA1 GLU 343 HG3 -0.09 -0.04 -0.23 -0.04 2.34 1.94 1a8dA1 HIS 344 H 0.22 0.61 0.31 -0.55 8.41 9.00 1a8dA1 HIS 344 HA 0.14 0.19 1.01 -0.75 4.63 5.22 1a8dA1 HIS 344 HB2 0.02 -0.04 0.09 -0.04 3.26 3.29 1a8dA1 HIS 344 HB3 0.04 -0.04 -0.09 -0.04 3.20 3.07 1a8dA1 HIS 344 HD2 0.09 0.10 -0.02 -0.04 6.97 7.09 1a8dA1 HIS 344 HE1 0.05 0.00 -0.08 -0.04 7.75 7.68 1a8dA1 ILE 345 H 0.15 0.16 0.17 -0.55 8.25 8.18 1a8dA1 ILE 345 HA -0.36 0.14 0.43 -0.75 4.18 3.63 1a8dA1 ILE 345 HB -0.12 -0.01 0.09 -0.04 1.89 1.81 1a8dA1 ILE 345 HG12 -0.06 -0.00 -0.09 -0.04 1.49 1.30 1a8dA1 ILE 345 HG13 -0.20 0.08 0.22 -0.04 1.21 1.26 1a8dA1 ILE 345 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1a8dA1 ILE 345 HD13 -0.44 -0.01 -0.00 -0.04 0.88 0.39 1a8dA1 VAL 346 H -0.12 0.62 0.42 -0.55 8.24 8.62 1a8dA1 VAL 346 HA 0.05 0.23 0.98 -0.75 4.13 4.63 1a8dA1 VAL 346 HB 0.05 -0.02 0.12 -0.04 2.12 2.23 1a8dA1 VAL 346 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.83 1a8dA1 VAL 346 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.86 1a8dA1 GLY 347 H 0.07 0.50 0.36 -0.55 8.43 8.81 1a8dA1 GLY 347 HA2 0.11 0.03 0.42 -0.51 4.01 4.06 1a8dA1 GLY 347 HA3 0.08 0.10 0.35 -0.51 4.01 4.03 1a8dA1 TYR 348 H 0.18 0.66 0.24 -0.55 8.29 8.82 1a8dA1 TYR 348 HA -0.06 0.26 0.90 -0.75 4.56 4.90 1a8dA1 TYR 348 HB2 0.04 0.01 -0.20 -0.04 3.06 2.87 1a8dA1 TYR 348 HB3 0.11 -0.07 0.02 -0.04 2.98 3.01 1a8dA1 TYR 348 HD2 0.09 0.06 -0.15 -0.04 7.15 7.11 1a8dA1 TYR 348 HE2 0.02 0.02 -0.16 -0.04 6.85 6.69 1a8dA1 PRO 349 HA -0.52 0.18 0.69 -0.51 4.44 4.27 1a8dA1 PRO 349 HB2 -0.53 0.12 -0.12 -0.04 2.28 1.70 1a8dA1 PRO 349 HB3 -1.00 0.03 0.03 -0.04 2.02 1.03 1a8dA1 PRO 349 HG2 -0.55 -0.03 0.08 -0.04 2.03 1.48 1a8dA1 PRO 349 HG3 -1.23 0.03 0.04 -0.04 2.03 0.83 1a8dA1 PRO 349 HD2 -0.51 0.14 0.21 -0.04 3.68 3.48 1a8dA1 PRO 349 HD3 -0.35 0.19 0.18 -0.04 3.65 3.63 1a8dA1 LYS 350 H -0.46 0.68 0.22 -0.55 8.42 8.31 1a8dA1 LYS 350 HA -0.04 -0.04 0.39 -0.75 4.32 3.88 1a8dA1 LYS 350 HB2 -0.25 -0.04 0.14 -0.04 1.87 1.68 1a8dA1 LYS 350 HB3 -0.13 0.04 0.16 -0.04 1.79 1.83 1a8dA1 LYS 350 HG2 0.04 0.04 -0.14 -0.04 1.46 1.36 1a8dA1 LYS 350 HG3 0.20 -0.06 0.05 -0.04 1.46 1.61 1a8dA1 LYS 350 HD2 0.15 -0.05 0.03 -0.04 1.69 1.78 1a8dA1 LYS 350 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 1a8dA1 LYS 350 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1a8dA1 LYS 350 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1a8dA1 ASP 351 H 0.07 0.07 0.16 -0.55 8.40 8.15 1a8dA1 ASP 351 HA 0.06 -0.02 0.33 -0.75 4.63 4.24 1a8dA1 ASP 351 HB2 -0.04 0.27 -0.02 -0.04 2.71 2.88 1a8dA1 ASP 351 HB3 -0.00 -0.05 0.17 -0.04 2.70 2.78 1a8dA1 GLY 352 H -0.57 0.50 -0.32 -0.55 8.43 7.50 1a8dA1 GLY 352 HA2 -0.17 -0.01 0.30 -0.51 4.01 3.62 1a8dA1 GLY 352 HA3 -0.39 0.06 0.27 -0.51 4.01 3.45 1a8dA1 ASN 353 H -0.05 0.05 0.16 -0.55 8.53 8.15 1a8dA1 ASN 353 HA -0.04 0.06 0.51 -0.75 4.76 4.53 1a8dA1 ASN 353 HB2 -0.18 -0.00 -0.01 -0.04 2.88 2.64 1a8dA1 ASN 353 HB3 -0.10 -0.00 0.15 -0.04 2.79 2.80 1a8dA1 ASN 353 HD21 -0.01 0.03 0.05 -0.04 7.03 7.05 1a8dA1 ASN 353 HD22 -0.08 -0.00 0.01 -0.04 7.74 7.63 1a8dA1 ALA 354 H -0.14 0.24 0.27 -0.55 8.40 8.22 1a8dA1 ALA 354 HA -0.21 0.17 0.75 -0.75 4.34 4.30 1a8dA1 ALA 354 HB3 -0.05 -0.01 -0.33 -0.04 1.41 0.98 1a8dA1 PHE 355 H -0.07 0.81 0.31 -0.55 8.34 8.85 1a8dA1 PHE 355 HA -0.13 0.18 0.98 -0.75 4.62 4.90 1a8dA1 PHE 355 HB2 -0.69 -0.03 0.14 -0.04 3.15 2.52 1a8dA1 PHE 355 HB3 -0.34 0.03 0.05 -0.04 3.06 2.75 1a8dA1 PHE 355 HD2 -0.22 0.02 -0.02 -0.04 7.28 7.02 1a8dA1 PHE 355 HE2 -0.03 0.03 -0.14 -0.04 7.38 7.19 1a8dA1 PHE 355 HZ -0.07 -0.00 -0.23 -0.04 7.32 6.98 1a8dA1 ASN 356 H 0.03 0.23 0.19 -0.55 8.53 8.44 1a8dA1 ASN 356 HA 0.01 0.08 0.32 -0.75 4.76 4.42 1a8dA1 ASN 356 HB2 -0.00 0.05 0.23 -0.04 2.88 3.11 1a8dA1 ASN 356 HB3 0.01 0.04 0.16 -0.04 2.79 2.96 1a8dA1 ASN 356 HD21 0.02 0.03 -0.08 -0.04 7.03 6.95 1a8dA1 ASN 356 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.61 1a8dA1 ASN 357 H -0.02 0.13 -0.38 -0.55 8.53 7.71 1a8dA1 ASN 357 HA -0.01 0.04 0.11 -0.75 4.76 4.15 1a8dA1 ASN 357 HB2 0.01 0.12 0.05 -0.04 2.88 3.02 1a8dA1 ASN 357 HB3 0.01 0.01 0.11 -0.04 2.79 2.88 1a8dA1 ASN 357 HD21 0.01 -0.01 -0.13 -0.04 7.03 6.86 1a8dA1 ASN 357 HD22 0.01 0.11 -0.22 -0.04 7.74 7.60 1a8dA1 LEU 358 H -0.03 0.14 -0.57 -0.55 8.37 7.37 1a8dA1 LEU 358 HA -0.01 0.13 0.79 -0.75 4.35 4.51 1a8dA1 LEU 358 HB2 -0.00 0.21 -0.09 -0.04 1.64 1.71 1a8dA1 LEU 358 HB3 0.01 -0.11 -0.07 -0.04 1.64 1.43 1a8dA1 LEU 358 HG 0.05 -0.12 0.01 -0.04 1.64 1.54 1a8dA1 LEU 358 HD13 0.02 0.12 0.06 -0.04 0.93 1.09 1a8dA1 LEU 358 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1a8dA1 ASP 359 H -0.05 0.58 0.18 -0.55 8.40 8.57 1a8dA1 ASP 359 HA -0.02 0.27 1.04 -0.75 4.63 5.16 1a8dA1 ASP 359 HB2 -0.11 -0.10 0.22 -0.04 2.71 2.68 1a8dA1 ASP 359 HB3 0.00 0.05 -0.06 -0.04 2.70 2.65 1a8dA1 ARG 360 H -0.09 0.70 0.22 -0.55 8.46 8.73 1a8dA1 ARG 360 HA -0.21 0.06 0.39 -0.75 4.34 3.83 1a8dA1 ARG 360 HB2 -0.34 0.04 0.17 -0.04 1.90 1.72 1a8dA1 ARG 360 HB3 -1.15 0.05 -0.11 -0.04 1.80 0.54 1a8dA1 ARG 360 HG2 -1.03 0.03 -0.13 -0.04 1.67 0.50 1a8dA1 ARG 360 HG3 -0.30 -0.09 -0.22 -0.04 1.67 1.01 1a8dA1 ARG 360 HD2 -0.23 0.21 0.02 -0.04 3.22 3.18 1a8dA1 ARG 360 HD3 -0.52 -0.07 -0.06 -0.04 3.22 2.53 1a8dA1 ILE 361 H 0.01 0.53 0.32 -0.55 8.25 8.56 1a8dA1 ILE 361 HA 0.09 0.12 0.55 -0.75 4.18 4.19 1a8dA1 ILE 361 HB -0.04 0.09 0.13 -0.04 1.89 2.03 1a8dA1 ILE 361 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 1a8dA1 ILE 361 HG13 -0.23 -0.04 -0.08 -0.04 1.21 0.82 1a8dA1 ILE 361 HG23 0.04 0.02 -0.10 -0.04 0.93 0.84 1a8dA1 ILE 361 HD13 -0.72 -0.04 -0.23 -0.04 0.88 -0.14 1a8dA1 LEU 362 H 0.13 0.40 0.28 -0.55 8.37 8.63 1a8dA1 LEU 362 HA 0.15 0.17 0.47 -0.75 4.35 4.38 1a8dA1 LEU 362 HB2 0.12 -0.06 -0.05 -0.04 1.64 1.61 1a8dA1 LEU 362 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.67 1a8dA1 LEU 362 HG 0.11 0.00 -0.27 -0.04 1.64 1.43 1a8dA1 LEU 362 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.73 1a8dA1 LEU 362 HD23 0.10 -0.01 -0.32 -0.04 0.89 0.63 1a8dA1 ARG 363 H 0.08 0.57 0.37 -0.55 8.46 8.93 1a8dA1 ARG 363 HA 0.10 0.23 0.56 -0.75 4.34 4.47 1a8dA1 ARG 363 HB2 0.00 -0.07 -0.01 -0.04 1.90 1.78 1a8dA1 ARG 363 HB3 0.13 0.12 -0.13 -0.04 1.80 1.88 1a8dA1 ARG 363 HG2 0.01 0.11 -0.27 -0.04 1.67 1.48 1a8dA1 ARG 363 HG3 -0.22 -0.07 -0.01 -0.04 1.67 1.33 1a8dA1 ARG 363 HD2 0.12 0.01 -0.22 -0.04 3.22 3.09 1a8dA1 ARG 363 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 1a8dA1 VAL 364 H 0.05 0.53 0.06 -0.55 8.24 8.33 1a8dA1 VAL 364 HA 0.05 0.29 0.87 -0.75 4.13 4.58 1a8dA1 VAL 364 HB -0.08 0.03 0.13 -0.04 2.12 2.16 1a8dA1 VAL 364 HG13 -0.09 -0.00 -0.16 -0.04 0.97 0.67 1a8dA1 VAL 364 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.71 1a8dA1 GLY 365 H 0.10 0.83 0.17 -0.55 8.43 8.99 1a8dA1 GLY 365 HA2 0.17 -0.02 0.33 -0.51 4.01 3.97 1a8dA1 GLY 365 HA3 0.13 0.01 0.40 -0.51 4.01 4.04 1a8dA1 TYR 366 H 0.19 0.10 -0.30 -0.55 8.29 7.72 1a8dA1 TYR 366 HA 0.00 0.04 0.42 -0.75 4.56 4.27 1a8dA1 TYR 366 HB2 -0.00 0.06 -0.07 -0.04 3.06 3.00 1a8dA1 TYR 366 HB3 -0.01 -0.01 -0.06 -0.04 2.98 2.86 1a8dA1 TYR 366 HD2 -0.03 0.14 -0.12 -0.04 7.15 7.10 1a8dA1 TYR 366 HE2 -0.06 0.09 -0.03 -0.04 6.85 6.81 1a8dA1 ASN 367 H -0.63 0.08 0.11 -0.55 8.53 7.55 1a8dA1 ASN 367 HA -0.09 0.19 0.67 -0.75 4.76 4.77 1a8dA1 ASN 367 HB2 -0.06 -0.04 0.13 -0.04 2.88 2.87 1a8dA1 ASN 367 HB3 -0.03 0.12 -0.30 -0.04 2.79 2.53 1a8dA1 ASN 367 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1a8dA1 ASN 367 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1a8dA1 ALA 368 H -1.14 0.06 0.04 -0.55 8.40 6.81 1a8dA1 ALA 368 HA -0.21 0.12 0.57 -0.75 4.34 4.07 1a8dA1 ALA 368 HB3 -0.16 0.01 0.06 -0.04 1.41 1.28 1a8dA1 PRO 369 HA -0.03 0.03 0.40 -0.51 4.44 4.34 1a8dA1 PRO 369 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 1a8dA1 PRO 369 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1a8dA1 PRO 369 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 1a8dA1 PRO 369 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1a8dA1 PRO 369 HD2 -0.07 0.05 0.23 -0.04 3.68 3.85 1a8dA1 PRO 369 HD3 -0.07 0.19 0.26 -0.04 3.65 3.98 1a8dA1 GLY 370 H -0.01 0.13 0.14 -0.55 8.43 8.15 1a8dA1 GLY 370 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.76 1a8dA1 GLY 370 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 1a8dA1 ILE 371 H 0.01 0.35 -0.48 -0.55 8.25 7.58 1a8dA1 ILE 371 HA -0.02 0.22 0.99 -0.75 4.18 4.62 1a8dA1 ILE 371 HB 0.16 -0.03 -0.02 -0.04 1.89 1.96 1a8dA1 ILE 371 HG12 0.02 0.09 -0.44 -0.04 1.49 1.12 1a8dA1 ILE 371 HG13 0.08 -0.09 -0.16 -0.04 1.21 0.99 1a8dA1 ILE 371 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 1a8dA1 ILE 371 HD13 0.02 0.00 -0.07 -0.04 0.88 0.78 1a8dA1 PRO 372 HA -0.11 0.05 0.40 -0.51 4.44 4.27 1a8dA1 PRO 372 HB2 -0.55 -0.07 0.03 -0.04 2.28 1.65 1a8dA1 PRO 372 HB3 -0.11 0.03 0.05 -0.04 2.02 1.94 1a8dA1 PRO 372 HG2 0.00 0.01 0.08 -0.04 2.03 2.07 1a8dA1 PRO 372 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 1a8dA1 PRO 372 HD2 -0.09 0.05 0.22 -0.04 3.68 3.82 1a8dA1 PRO 372 HD3 -0.03 0.35 0.20 -0.04 3.65 4.12 1a8dA1 LEU 373 H -0.14 0.19 0.11 -0.55 8.37 7.98 1a8dA1 LEU 373 HA -0.28 0.10 0.60 -0.75 4.35 4.02 1a8dA1 LEU 373 HB2 0.06 0.09 -0.09 -0.04 1.64 1.67 1a8dA1 LEU 373 HB3 0.01 -0.03 0.07 -0.04 1.64 1.66 1a8dA1 LEU 373 HG 0.13 0.08 -0.17 -0.04 1.64 1.64 1a8dA1 LEU 373 HD13 0.04 0.01 -0.49 -0.04 0.93 0.45 1a8dA1 LEU 373 HD23 -0.17 0.00 -0.38 -0.04 0.89 0.30 1a8dA1 TYR 374 H -0.27 0.68 0.12 -0.55 8.29 8.27 1a8dA1 TYR 374 HA 0.08 0.01 0.64 -0.75 4.56 4.54 1a8dA1 TYR 374 HB2 0.15 0.05 0.18 -0.04 3.06 3.39 1a8dA1 TYR 374 HB3 0.12 0.22 0.14 -0.04 2.98 3.41 1a8dA1 TYR 374 HD2 0.12 0.09 -0.09 -0.04 7.15 7.23 1a8dA1 TYR 374 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 1a8dA1 LYS 375 H 0.24 0.05 0.27 -0.55 8.42 8.42 1a8dA1 LYS 375 HA 0.14 0.17 0.85 -0.75 4.32 4.72 1a8dA1 LYS 375 HB2 0.08 -0.04 0.22 -0.04 1.87 2.08 1a8dA1 LYS 375 HB3 0.07 0.09 -0.11 -0.04 1.79 1.80 1a8dA1 LYS 375 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.39 1a8dA1 LYS 375 HG3 0.13 0.10 -0.01 -0.04 1.46 1.63 1a8dA1 LYS 375 HD2 0.30 -0.01 -0.13 -0.04 1.69 1.81 1a8dA1 LYS 375 HD3 0.14 -0.03 -0.05 -0.04 1.68 1.70 1a8dA1 LYS 375 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1a8dA1 LYS 375 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1a8dA1 LYS 376 H 0.19 0.06 0.20 -0.55 8.42 8.32 1a8dA1 LYS 376 HA 0.19 0.20 0.80 -0.75 4.32 4.75 1a8dA1 LYS 376 HB2 -0.11 -0.04 0.14 -0.04 1.87 1.83 1a8dA1 LYS 376 HB3 -0.04 0.03 0.21 -0.04 1.79 1.94 1a8dA1 LYS 376 HG2 -0.21 0.09 -0.10 -0.04 1.46 1.21 1a8dA1 LYS 376 HG3 -1.49 -0.00 0.05 -0.04 1.46 -0.02 1a8dA1 LYS 376 HD2 -0.52 -0.01 0.02 -0.04 1.69 1.14 1a8dA1 LYS 376 HD3 -0.68 -0.03 -0.06 -0.04 1.68 0.87 1a8dA1 LYS 376 HE2 -1.46 0.01 -0.02 -0.04 2.99 1.47 1a8dA1 LYS 376 HE3 -1.31 0.01 -0.02 -0.04 2.99 1.62 1a8dA1 MET 377 H 0.22 0.54 0.46 -0.55 8.47 9.14 1a8dA1 MET 377 HA 0.24 0.38 1.14 -0.75 4.52 5.52 1a8dA1 MET 377 HB2 0.15 -0.03 -0.05 -0.04 2.15 2.19 1a8dA1 MET 377 HB3 0.12 -0.08 -0.06 -0.04 2.03 1.97 1a8dA1 MET 377 HG2 0.11 -0.02 -0.29 -0.04 2.63 2.39 1a8dA1 MET 377 HG3 0.13 0.15 -0.26 -0.04 2.56 2.54 1a8dA1 MET 377 HE3 0.05 0.03 -0.15 -0.04 2.10 1.99 1a8dA1 GLU 378 H 0.20 0.54 0.34 -0.55 8.60 9.14 1a8dA1 GLU 378 HA -0.04 0.36 0.91 -0.75 4.29 4.76 1a8dA1 GLU 378 HB2 0.45 -0.01 -0.04 -0.04 2.09 2.46 1a8dA1 GLU 378 HB3 0.15 -0.13 0.10 -0.04 1.99 2.08 1a8dA1 GLU 378 HG2 -0.17 0.01 -0.20 -0.04 2.34 1.94 1a8dA1 GLU 378 HG3 -0.76 0.13 -0.16 -0.04 2.34 1.51 1a8dA1 ALA 379 H -0.03 0.55 0.16 -0.55 8.40 8.54 1a8dA1 ALA 379 HA -0.03 0.16 0.84 -0.75 4.34 4.55 1a8dA1 ALA 379 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 1a8dA1 VAL 380 H -0.03 0.70 0.41 -0.55 8.24 8.77 1a8dA1 VAL 380 HA -0.04 0.12 1.06 -0.75 4.13 4.52 1a8dA1 VAL 380 HB 0.01 -0.01 0.01 -0.04 2.12 2.08 1a8dA1 VAL 380 HG13 0.01 0.01 -0.34 -0.04 0.97 0.61 1a8dA1 VAL 380 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.73 1a8dA1 LYS 381 H -0.02 0.25 0.07 -0.55 8.42 8.17 1a8dA1 LYS 381 HA -0.02 0.08 0.81 -0.75 4.32 4.44 1a8dA1 LYS 381 HB2 -0.03 0.09 0.07 -0.04 1.87 1.96 1a8dA1 LYS 381 HB3 -0.03 0.01 0.16 -0.04 1.79 1.88 1a8dA1 LYS 381 HG2 -0.01 0.10 0.02 -0.04 1.46 1.53 1a8dA1 LYS 381 HG3 -0.02 -0.10 -0.17 -0.04 1.46 1.13 1a8dA1 LYS 381 HD2 -0.01 -0.20 0.04 -0.04 1.69 1.48 1a8dA1 LYS 381 HD3 -0.00 0.15 0.17 -0.04 1.68 1.96 1a8dA1 LYS 381 HE2 0.03 0.05 0.12 -0.04 2.99 3.16 1a8dA1 LYS 381 HE3 0.00 -0.17 -0.18 -0.04 2.99 2.60 1a8dA1 LEU 382 H -0.01 0.14 0.05 -0.55 8.37 8.00 1a8dA1 LEU 382 HA 0.00 0.19 0.65 -0.75 4.35 4.44 1a8dA1 LEU 382 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1a8dA1 LEU 382 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 1a8dA1 LEU 382 HG 0.02 -0.07 -0.17 -0.04 1.64 1.37 1a8dA1 LEU 382 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 1a8dA1 LEU 382 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 1a8dA1 ARG 383 H -0.02 0.27 0.00 -0.55 8.46 8.17 1a8dA1 ARG 383 HA -0.02 0.12 0.71 -0.75 4.34 4.40 1a8dA1 ARG 383 HB2 -0.02 0.00 0.06 -0.04 1.90 1.90 1a8dA1 ARG 383 HB3 -0.02 0.18 -0.11 -0.04 1.80 1.80 1a8dA1 ARG 383 HG2 -0.04 -0.19 -0.20 -0.04 1.67 1.20 1a8dA1 ARG 383 HG3 -0.04 0.03 -0.22 -0.04 1.67 1.41 1a8dA1 ARG 383 HD2 -0.03 0.20 -0.05 -0.04 3.22 3.30 1a8dA1 ARG 383 HD3 -0.06 -0.12 -0.13 -0.04 3.22 2.86 1a8dA1 ASP 384 H -0.02 0.15 0.13 -0.55 8.40 8.11 1a8dA1 ASP 384 HA -0.01 -0.00 0.37 -0.75 4.63 4.24 1a8dA1 ASP 384 HB2 -0.02 -0.01 -0.23 -0.04 2.71 2.41 1a8dA1 ASP 384 HB3 -0.02 0.17 0.10 -0.04 2.70 2.91 1a8dA1 LEU 385 H -0.02 0.06 -0.00 -0.55 8.37 7.86 1a8dA1 LEU 385 HA -0.00 0.20 0.20 -0.75 4.35 3.99 1a8dA1 LEU 385 HB2 -0.04 -0.10 0.07 -0.04 1.64 1.53 1a8dA1 LEU 385 HB3 -0.06 -0.00 -0.06 -0.04 1.64 1.49 1a8dA1 LEU 385 HG -0.03 0.07 0.01 -0.04 1.64 1.65 1a8dA1 LEU 385 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 1a8dA1 LEU 385 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 1a8dA1 LYS 386 H -0.02 -0.07 -0.39 -0.55 8.42 7.39 1a8dA1 LYS 386 HA -0.01 0.14 0.49 -0.75 4.32 4.19 1a8dA1 LYS 386 HB2 0.03 -0.05 0.02 -0.04 1.87 1.82 1a8dA1 LYS 386 HB3 0.12 0.03 0.05 -0.04 1.79 1.95 1a8dA1 LYS 386 HG2 -0.28 0.03 -0.05 -0.04 1.46 1.12 1a8dA1 LYS 386 HG3 -0.09 -0.09 -0.06 -0.04 1.46 1.18 1a8dA1 LYS 386 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.64 1a8dA1 LYS 386 HD3 0.21 0.06 -0.00 -0.04 1.68 1.90 1a8dA1 LYS 386 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 1a8dA1 LYS 386 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1a8dA1 THR 387 H -0.01 0.34 -0.24 -0.55 8.28 7.82 1a8dA1 THR 387 HA -0.15 0.09 0.61 -0.75 4.39 4.18 1a8dA1 THR 387 HB 0.00 0.12 0.14 -0.04 4.32 4.54 1a8dA1 THR 387 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.08 1a8dA1 TYR 388 H -0.14 0.15 0.08 -0.55 8.29 7.83 1a8dA1 TYR 388 HA 0.06 0.16 0.56 -0.75 4.56 4.59 1a8dA1 TYR 388 HB2 0.02 -0.02 0.20 -0.04 3.06 3.21 1a8dA1 TYR 388 HB3 0.06 0.16 0.00 -0.04 2.98 3.16 1a8dA1 TYR 388 HD2 -0.01 0.12 -0.15 -0.04 7.15 7.08 1a8dA1 TYR 388 HE2 0.15 0.04 -0.04 -0.04 6.85 6.96 1a8dA1 SER 389 H 0.12 0.52 0.09 -0.55 8.46 8.65 1a8dA1 SER 389 HA 0.19 0.19 0.91 -0.75 4.49 5.03 1a8dA1 SER 389 HB2 -0.06 -0.11 -0.02 -0.04 3.95 3.73 1a8dA1 SER 389 HB3 -0.09 -0.06 -0.30 -0.04 3.93 3.44 1a8dA1 VAL 390 H 0.13 0.52 0.42 -0.55 8.24 8.76 1a8dA1 VAL 390 HA -0.03 0.20 0.97 -0.75 4.13 4.52 1a8dA1 VAL 390 HB -0.18 -0.04 0.02 -0.04 2.12 1.88 1a8dA1 VAL 390 HG13 -0.24 0.00 -0.03 -0.04 0.97 0.67 1a8dA1 VAL 390 HG23 -0.24 0.00 -0.20 -0.04 0.95 0.47 1a8dA1 GLN 391 H -0.01 0.65 0.42 -0.55 8.47 8.98 1a8dA1 GLN 391 HA 0.15 0.33 1.01 -0.75 4.36 5.09 1a8dA1 GLN 391 HB2 -0.01 -0.09 -0.01 -0.04 2.15 2.01 1a8dA1 GLN 391 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.02 1a8dA1 GLN 391 HG2 -0.08 -0.07 -0.11 -0.04 2.40 2.11 1a8dA1 GLN 391 HG3 -0.01 0.24 -0.07 -0.04 2.39 2.51 1a8dA1 GLN 391 HE21 -0.02 0.13 -0.11 -0.04 6.97 6.93 1a8dA1 GLN 391 HE22 -0.04 0.01 -0.21 -0.04 7.69 7.41 1a8dA1 LEU 392 H 0.06 0.26 0.23 -0.55 8.37 8.38 1a8dA1 LEU 392 HA 0.02 0.27 1.02 -0.75 4.35 4.91 1a8dA1 LEU 392 HB2 -0.03 -0.05 0.14 -0.04 1.64 1.65 1a8dA1 LEU 392 HB3 0.01 0.02 -0.08 -0.04 1.64 1.55 1a8dA1 LEU 392 HG 0.02 -0.00 -0.36 -0.04 1.64 1.26 1a8dA1 LEU 392 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 1a8dA1 LEU 392 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 1a8dA1 LYS 393 H 0.06 0.64 0.32 -0.55 8.42 8.88 1a8dA1 LYS 393 HA 0.04 0.20 0.96 -0.75 4.32 4.76 1a8dA1 LYS 393 HB2 0.11 -0.02 -0.03 -0.04 1.87 1.88 1a8dA1 LYS 393 HB3 0.09 -0.01 0.16 -0.04 1.79 1.99 1a8dA1 LYS 393 HG2 -0.39 0.05 -0.24 -0.04 1.46 0.85 1a8dA1 LYS 393 HG3 0.19 -0.06 -0.11 -0.04 1.46 1.44 1a8dA1 LYS 393 HD2 0.19 -0.00 -0.08 -0.04 1.69 1.76 1a8dA1 LYS 393 HD3 0.12 0.02 -0.09 -0.04 1.68 1.68 1a8dA1 LYS 393 HE2 -0.45 -0.01 -0.11 -0.04 2.99 2.38 1a8dA1 LYS 393 HE3 -0.14 -0.05 -0.06 -0.04 2.99 2.70 1a8dA1 LEU 394 H -0.01 0.72 0.30 -0.55 8.37 8.83 1a8dA1 LEU 394 HA 0.08 0.28 0.89 -0.75 4.35 4.84 1a8dA1 LEU 394 HB2 0.06 -0.00 -0.12 -0.04 1.64 1.54 1a8dA1 LEU 394 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 1a8dA1 LEU 394 HG 0.10 -0.01 -0.38 -0.04 1.64 1.30 1a8dA1 LEU 394 HD13 0.15 0.06 -0.25 -0.04 0.93 0.85 1a8dA1 LEU 394 HD23 0.12 -0.01 -0.20 -0.04 0.89 0.76 1a8dA1 TYR 395 H 0.19 0.77 0.35 -0.55 8.29 9.05 1a8dA1 TYR 395 HA 0.01 0.09 1.12 -0.75 4.56 5.02 1a8dA1 TYR 395 HB2 -0.04 0.07 0.11 -0.04 3.06 3.16 1a8dA1 TYR 395 HB3 -0.07 -0.04 0.02 -0.04 2.98 2.85 1a8dA1 TYR 395 HD2 0.06 0.07 -0.39 -0.04 7.15 6.86 1a8dA1 TYR 395 HE2 0.15 0.02 -0.17 -0.04 6.85 6.80 1a8dA1 ASP 396 H -0.01 0.41 0.15 -0.55 8.40 8.41 1a8dA1 ASP 396 HA -0.56 0.16 0.72 -0.75 4.63 4.20 1a8dA1 ASP 396 HB2 -0.98 -0.02 0.18 -0.04 2.71 1.85 1a8dA1 ASP 396 HB3 -0.37 0.10 0.06 -0.04 2.70 2.45 1a8dA1 ASP 397 H -0.37 0.18 0.10 -0.55 8.40 7.77 1a8dA1 ASP 397 HA -0.02 0.27 0.91 -0.75 4.63 5.04 1a8dA1 ASP 397 HB2 0.15 -0.01 0.10 -0.04 2.71 2.90 1a8dA1 ASP 397 HB3 0.07 0.06 0.21 -0.04 2.70 3.00 1a8dA1 LYS 398 H -0.10 -0.04 -0.30 -0.55 8.42 7.42 1a8dA1 LYS 398 HA -0.04 0.28 0.73 -0.75 4.32 4.53 1a8dA1 LYS 398 HB2 -0.04 -0.05 -0.06 -0.04 1.87 1.68 1a8dA1 LYS 398 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1a8dA1 LYS 398 HG2 -0.02 0.04 0.12 -0.04 1.46 1.55 1a8dA1 LYS 398 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1a8dA1 LYS 398 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1a8dA1 LYS 398 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1a8dA1 LYS 398 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1a8dA1 LYS 398 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 1a8dA1 ASN 399 H -0.08 0.20 -0.18 -0.55 8.53 7.92 1a8dA1 ASN 399 HA -0.14 0.07 0.22 -0.75 4.76 4.15 1a8dA1 ASN 399 HB2 -0.04 0.24 0.06 -0.04 2.88 3.10 1a8dA1 ASN 399 HB3 -0.06 -0.01 0.13 -0.04 2.79 2.81 1a8dA1 ASN 399 HD21 -0.07 0.01 -0.13 -0.04 7.03 6.80 1a8dA1 ASN 399 HD22 -0.05 0.06 -0.16 -0.04 7.74 7.54 1a8dA1 ALA 400 H 0.01 -0.12 -0.49 -0.55 8.40 7.26 1a8dA1 ALA 400 HA 0.05 0.18 0.71 -0.75 4.34 4.52 1a8dA1 ALA 400 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1a8dA1 SER 401 H -0.00 0.16 0.14 -0.55 8.46 8.21 1a8dA1 SER 401 HA -0.29 0.17 0.61 -0.75 4.49 4.23 1a8dA1 SER 401 HB2 -0.17 0.06 0.06 -0.04 3.95 3.86 1a8dA1 SER 401 HB3 -0.10 -0.01 0.16 -0.04 3.93 3.94 1a8dA1 LEU 402 H -0.12 0.92 0.40 -0.55 8.37 9.03 1a8dA1 LEU 402 HA -0.02 0.15 0.77 -0.75 4.35 4.49 1a8dA1 LEU 402 HB2 0.00 0.05 -0.23 -0.04 1.64 1.43 1a8dA1 LEU 402 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1a8dA1 LEU 402 HG -0.02 -0.10 -0.31 -0.04 1.64 1.17 1a8dA1 LEU 402 HD13 0.15 0.01 -0.27 -0.04 0.93 0.77 1a8dA1 LEU 402 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1a8dA1 GLY 403 H 0.00 0.15 -0.04 -0.55 8.43 7.99 1a8dA1 GLY 403 HA2 0.30 -0.02 0.00 -0.51 4.01 3.77 1a8dA1 GLY 403 HA3 0.13 0.11 0.44 -0.51 4.01 4.18 1a8dA1 LEU 404 H 0.14 0.40 0.28 -0.55 8.37 8.63 1a8dA1 LEU 404 HA 0.03 0.29 1.05 -0.75 4.35 4.97 1a8dA1 LEU 404 HB2 -0.04 -0.09 0.12 -0.04 1.64 1.59 1a8dA1 LEU 404 HB3 -0.11 0.13 0.11 -0.04 1.64 1.73 1a8dA1 LEU 404 HG -0.90 -0.09 0.00 -0.04 1.64 0.62 1a8dA1 LEU 404 HD13 -0.38 -0.00 -0.08 -0.04 0.93 0.42 1a8dA1 LEU 404 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 1a8dA1 VAL 405 H 0.06 0.53 0.38 -0.55 8.24 8.66 1a8dA1 VAL 405 HA 0.14 0.27 0.79 -0.75 4.13 4.57 1a8dA1 VAL 405 HB -0.03 -0.07 0.20 -0.04 2.12 2.18 1a8dA1 VAL 405 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 1a8dA1 VAL 405 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1a8dA1 GLY 406 H 0.28 0.67 0.35 -0.55 8.43 9.19 1a8dA1 GLY 406 HA2 0.30 0.29 0.72 -0.51 4.01 4.80 1a8dA1 GLY 406 HA3 0.23 -0.11 0.19 -0.51 4.01 3.81 1a8dA1 THR 407 H 0.20 0.19 0.14 -0.55 8.28 8.26 1a8dA1 THR 407 HA 0.21 0.36 0.74 -0.75 4.39 4.95 1a8dA1 THR 407 HB 0.10 -0.09 -0.19 -0.04 4.32 4.10 1a8dA1 THR 407 HG23 0.24 0.01 -0.36 -0.04 1.22 1.07 1a8dA1 HIS 408 H 0.10 0.50 0.19 -0.55 8.41 8.66 1a8dA1 HIS 408 HA -0.20 0.11 0.85 -0.75 4.63 4.64 1a8dA1 HIS 408 HB2 -0.12 -0.01 -0.22 -0.04 3.26 2.87 1a8dA1 HIS 408 HB3 -0.25 0.03 -0.01 -0.04 3.20 2.94 1a8dA1 HIS 408 HD2 -1.88 -0.06 -0.50 -0.04 6.97 4.49 1a8dA1 HIS 408 HE1 -0.27 -0.02 -0.02 -0.04 7.75 7.40 1a8dA1 ASN 409 H -0.61 0.14 0.12 -0.55 8.53 7.63 1a8dA1 ASN 409 HA -0.17 0.32 0.75 -0.75 4.76 4.91 1a8dA1 ASN 409 HB2 -0.18 -0.04 0.01 -0.04 2.88 2.63 1a8dA1 ASN 409 HB3 -0.29 -0.02 0.13 -0.04 2.79 2.57 1a8dA1 ASN 409 HD21 -0.05 0.03 -0.21 -0.04 7.03 6.76 1a8dA1 ASN 409 HD22 -0.06 -0.06 -0.21 -0.04 7.74 7.36 1a8dA1 GLY 410 H -0.10 0.69 0.44 -0.55 8.43 8.91 1a8dA1 GLY 410 HA2 -0.10 0.05 0.38 -0.51 4.01 3.82 1a8dA1 GLY 410 HA3 -0.18 0.02 0.39 -0.51 4.01 3.72 1a8dA1 GLN 411 H 0.18 0.21 0.15 -0.55 8.47 8.46 1a8dA1 GLN 411 HA 0.04 0.21 0.85 -0.75 4.36 4.71 1a8dA1 GLN 411 HB2 0.02 -0.04 -0.19 -0.04 2.15 1.91 1a8dA1 GLN 411 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 1a8dA1 GLN 411 HG2 0.03 0.06 -0.38 -0.04 2.40 2.06 1a8dA1 GLN 411 HG3 0.02 0.13 -0.27 -0.04 2.39 2.22 1a8dA1 GLN 411 HE21 0.01 -0.14 -0.11 -0.04 6.97 6.69 1a8dA1 GLN 411 HE22 0.01 -0.03 -0.42 -0.04 7.69 7.21 1a8dA1 ILE 412 H -0.03 0.23 0.02 -0.55 8.25 7.92 1a8dA1 ILE 412 HA -0.06 0.16 0.99 -0.75 4.18 4.51 1a8dA1 ILE 412 HB -0.36 -0.00 0.12 -0.04 1.89 1.62 1a8dA1 ILE 412 HG12 -0.31 0.01 -0.02 -0.04 1.49 1.12 1a8dA1 ILE 412 HG13 -0.12 -0.02 -0.34 -0.04 1.21 0.68 1a8dA1 ILE 412 HG23 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1a8dA1 ILE 412 HD13 -0.62 0.01 -0.06 -0.04 0.88 0.17 1a8dA1 GLY 413 H -0.02 0.16 0.08 -0.55 8.43 8.11 1a8dA1 GLY 413 HA2 0.00 0.04 0.32 -0.51 4.01 3.87 1a8dA1 GLY 413 HA3 0.02 0.03 0.54 -0.51 4.01 4.09 1a8dA1 ASN 414 H 0.02 0.12 0.14 -0.55 8.53 8.26 1a8dA1 ASN 414 HA 0.01 0.20 0.76 -0.75 4.76 4.97 1a8dA1 ASN 414 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1a8dA1 ASN 414 HB3 0.01 0.02 0.17 -0.04 2.79 2.94 1a8dA1 ASN 414 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1a8dA1 ASN 414 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1a8dA1 ASP 415 H 0.03 0.31 -0.26 -0.55 8.40 7.94 1a8dA1 ASP 415 HA 0.02 0.06 0.53 -0.75 4.63 4.48 1a8dA1 ASP 415 HB2 0.07 0.07 0.12 -0.04 2.71 2.93 1a8dA1 ASP 415 HB3 0.05 0.09 0.07 -0.04 2.70 2.88 1a8dA1 PRO 416 HA -0.00 0.04 0.46 -0.51 4.44 4.43 1a8dA1 PRO 416 HB2 -0.03 0.08 -0.11 -0.04 2.28 2.18 1a8dA1 PRO 416 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1a8dA1 PRO 416 HG2 -0.04 0.03 0.05 -0.04 2.03 2.02 1a8dA1 PRO 416 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1a8dA1 PRO 416 HD2 -0.04 0.07 0.17 -0.04 3.68 3.84 1a8dA1 PRO 416 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 1a8dA1 ASN 417 H -0.01 0.04 0.12 -0.55 8.53 8.14 1a8dA1 ASN 417 HA -0.00 0.18 0.46 -0.75 4.76 4.65 1a8dA1 ASN 417 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1a8dA1 ASN 417 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 1a8dA1 ASN 417 HD21 -0.07 -0.02 -0.21 -0.04 7.03 6.69 1a8dA1 ASN 417 HD22 -0.03 -0.02 -0.16 -0.04 7.74 7.49 1a8dA1 ARG 418 H -0.00 0.74 0.46 -0.55 8.46 9.11 1a8dA1 ARG 418 HA 0.04 0.13 0.89 -0.75 4.34 4.65 1a8dA1 ARG 418 HB2 0.04 0.01 -0.02 -0.04 1.90 1.89 1a8dA1 ARG 418 HB3 0.15 -0.04 -0.15 -0.04 1.80 1.72 1a8dA1 ARG 418 HG2 -0.03 0.00 -0.05 -0.04 1.67 1.55 1a8dA1 ARG 418 HG3 -0.05 0.15 -0.57 -0.04 1.67 1.16 1a8dA1 ARG 418 HD2 -0.10 0.07 -0.10 -0.04 3.22 3.04 1a8dA1 ARG 418 HD3 -0.57 -0.07 -0.13 -0.04 3.22 2.40 1a8dA1 ASP 419 H 0.10 0.21 0.15 -0.55 8.40 8.32 1a8dA1 ASP 419 HA -0.00 0.15 0.74 -0.75 4.63 4.76 1a8dA1 ASP 419 HB2 0.08 -0.03 0.19 -0.04 2.71 2.91 1a8dA1 ASP 419 HB3 0.04 0.00 -0.06 -0.04 2.70 2.64 1a8dA1 ILE 420 H 0.09 0.63 0.24 -0.55 8.25 8.66 1a8dA1 ILE 420 HA 0.31 0.24 0.82 -0.75 4.18 4.80 1a8dA1 ILE 420 HB 0.22 0.06 0.12 -0.04 1.89 2.24 1a8dA1 ILE 420 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 1a8dA1 ILE 420 HG13 0.18 -0.14 -0.42 -0.04 1.21 0.79 1a8dA1 ILE 420 HG23 0.19 0.02 -0.09 -0.04 0.93 1.01 1a8dA1 ILE 420 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 1a8dA1 LEU 421 H 0.27 0.45 0.27 -0.55 8.37 8.81 1a8dA1 LEU 421 HA 0.26 0.29 0.78 -0.75 4.35 4.92 1a8dA1 LEU 421 HB2 0.19 -0.07 0.16 -0.04 1.64 1.88 1a8dA1 LEU 421 HB3 0.13 -0.00 0.00 -0.04 1.64 1.73 1a8dA1 LEU 421 HG 0.35 0.17 -0.02 -0.04 1.64 2.10 1a8dA1 LEU 421 HD13 0.27 -0.03 -0.20 -0.04 0.93 0.92 1a8dA1 LEU 421 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 1a8dA1 ILE 422 H 0.22 0.53 0.28 -0.55 8.25 8.73 1a8dA1 ILE 422 HA 0.12 0.27 0.88 -0.75 4.18 4.69 1a8dA1 ILE 422 HB 0.11 -0.02 -0.22 -0.04 1.89 1.71 1a8dA1 ILE 422 HG12 0.19 -0.02 -0.47 -0.04 1.49 1.14 1a8dA1 ILE 422 HG13 0.23 0.01 -0.51 -0.04 1.21 0.89 1a8dA1 ILE 422 HG23 0.25 0.01 -0.53 -0.04 0.93 0.61 1a8dA1 ILE 422 HD13 0.21 -0.01 -0.47 -0.04 0.88 0.57 1a8dA1 ALA 423 H 0.02 0.52 0.25 -0.55 8.40 8.64 1a8dA1 ALA 423 HA 0.14 0.27 0.55 -0.75 4.34 4.55 1a8dA1 ALA 423 HB3 0.02 -0.01 -0.22 -0.04 1.41 1.16 1a8dA1 SER 424 H 0.22 0.48 0.20 -0.55 8.46 8.82 1a8dA1 SER 424 HA 0.06 0.38 0.99 -0.75 4.49 5.17 1a8dA1 SER 424 HB2 0.04 0.08 -0.16 -0.04 3.95 3.86 1a8dA1 SER 424 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 1a8dA1 ASN 425 H 0.13 0.36 0.15 -0.55 8.53 8.62 1a8dA1 ASN 425 HA 0.39 0.07 0.81 -0.75 4.76 5.27 1a8dA1 ASN 425 HB2 0.14 0.08 0.06 -0.04 2.88 3.12 1a8dA1 ASN 425 HB3 0.22 -0.00 0.10 -0.04 2.79 3.07 1a8dA1 ASN 425 HD21 0.03 0.37 -0.12 -0.04 7.03 7.28 1a8dA1 ASN 425 HD22 0.06 0.01 -0.02 -0.04 7.74 7.75 1a8dA1 TRP 426 H 0.23 0.11 -0.24 -0.55 7.97 7.53 1a8dA1 TRP 426 HA 0.03 0.11 0.26 -0.75 4.62 4.26 1a8dA1 TRP 426 HB2 -0.08 0.05 0.05 -0.04 3.23 3.21 1a8dA1 TRP 426 HB3 -0.30 -0.01 -0.00 -0.04 3.23 2.88 1a8dA1 TRP 426 HD1 0.01 0.02 -0.00 -0.04 7.22 7.21 1a8dA1 TRP 426 HE1 0.03 0.02 -0.02 -0.04 10.20 10.19 1a8dA1 TRP 426 HE3 -0.89 -0.04 -0.34 -0.04 7.59 6.28 1a8dA1 TRP 426 HZ2 -0.48 0.02 -0.02 -0.04 7.44 6.92 1a8dA1 TRP 426 HZ3 -0.08 -0.07 -0.06 -0.04 7.13 6.88 1a8dA1 TRP 426 HH2 -0.35 0.02 -0.01 -0.04 7.19 6.81 1a8dA1 TYR 427 H 0.13 0.14 -0.52 -0.55 8.29 7.50 1a8dA1 TYR 427 HA -0.06 0.09 0.26 -0.75 4.56 4.09 1a8dA1 TYR 427 HB2 -0.22 0.03 0.00 -0.04 3.06 2.84 1a8dA1 TYR 427 HB3 -0.12 0.01 -0.07 -0.04 2.98 2.76 1a8dA1 TYR 427 HD2 0.17 0.07 0.00 -0.04 7.15 7.35 1a8dA1 TYR 427 HE2 0.14 -0.00 -0.09 -0.04 6.85 6.85 1a8dA1 PHE 428 H 0.11 0.44 -0.23 -0.55 8.34 8.10 1a8dA1 PHE 428 HA 0.01 0.04 0.30 -0.75 4.62 4.21 1a8dA1 PHE 428 HB2 -0.02 0.14 0.11 -0.04 3.15 3.34 1a8dA1 PHE 428 HB3 -0.03 0.01 0.06 -0.04 3.06 3.06 1a8dA1 PHE 428 HD2 0.02 0.05 0.09 -0.04 7.28 7.40 1a8dA1 PHE 428 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 1a8dA1 PHE 428 HZ -0.02 0.01 -0.09 -0.04 7.32 7.17 1a8dA1 ASN 429 H -0.16 0.35 -0.56 -0.55 8.53 7.62 1a8dA1 ASN 429 HA -0.18 0.11 0.58 -0.75 4.76 4.52 1a8dA1 ASN 429 HB2 -0.57 0.11 0.06 -0.04 2.88 2.43 1a8dA1 ASN 429 HB3 -0.38 -0.03 0.14 -0.04 2.79 2.48 1a8dA1 ASN 429 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 1a8dA1 ASN 429 HD22 -0.15 0.02 0.00 -0.04 7.74 7.57 1a8dA1 HIS 430 H -0.14 0.55 -0.45 -0.55 8.41 7.83 1a8dA1 HIS 430 HA -0.19 0.17 0.90 -0.75 4.63 4.75 1a8dA1 HIS 430 HB2 -0.57 0.02 0.02 -0.04 3.26 2.70 1a8dA1 HIS 430 HB3 -0.25 -0.08 0.20 -0.04 3.20 3.03 1a8dA1 HIS 430 HD2 -0.17 -0.05 0.04 -0.04 6.97 6.75 1a8dA1 HIS 430 HE1 -0.77 -0.04 -0.04 -0.04 7.75 6.87 1a8dA1 LEU 431 H -0.05 0.26 -0.07 -0.55 8.37 7.97 1a8dA1 LEU 431 HA -0.01 0.07 0.35 -0.75 4.35 4.01 1a8dA1 LEU 431 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 1a8dA1 LEU 431 HB3 -0.01 0.04 0.08 -0.04 1.64 1.72 1a8dA1 LEU 431 HG -0.01 0.06 0.02 -0.04 1.64 1.67 1a8dA1 LEU 431 HD13 0.09 0.01 0.02 -0.04 0.93 1.00 1a8dA1 LEU 431 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.65 1a8dA1 LYS 432 H -0.02 0.03 -0.63 -0.55 8.42 7.25 1a8dA1 LYS 432 HA -0.01 0.21 0.74 -0.75 4.32 4.50 1a8dA1 LYS 432 HB2 -0.02 -0.00 -0.04 -0.04 1.87 1.76 1a8dA1 LYS 432 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 1a8dA1 LYS 432 HG2 -0.03 -0.09 -0.17 -0.04 1.46 1.13 1a8dA1 LYS 432 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 1a8dA1 LYS 432 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1a8dA1 LYS 432 HD3 -0.01 0.07 -0.06 -0.04 1.68 1.63 1a8dA1 LYS 432 HE2 -0.02 -0.08 -0.18 -0.04 2.99 2.67 1a8dA1 LYS 432 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1a8dA1 ASP 433 H 0.02 0.31 -0.18 -0.55 8.40 7.99 1a8dA1 ASP 433 HA 0.02 0.04 0.52 -0.75 4.63 4.45 1a8dA1 ASP 433 HB2 0.03 0.06 -0.11 -0.04 2.71 2.65 1a8dA1 ASP 433 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 1a8dA1 LYS 434 H 0.01 0.09 0.16 -0.55 8.42 8.13 1a8dA1 LYS 434 HA 0.00 0.08 0.43 -0.75 4.32 4.08 1a8dA1 LYS 434 HB2 0.01 0.00 0.17 -0.04 1.87 2.01 1a8dA1 LYS 434 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1a8dA1 LYS 434 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1a8dA1 LYS 434 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.39 1a8dA1 LYS 434 HD2 0.01 0.04 0.17 -0.04 1.69 1.87 1a8dA1 LYS 434 HD3 0.01 -0.01 0.04 -0.04 1.68 1.69 1a8dA1 LYS 434 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1a8dA1 LYS 434 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1a8dA1 ILE 435 H 0.01 0.09 -0.08 -0.55 8.25 7.71 1a8dA1 ILE 435 HA -0.03 0.27 1.00 -0.75 4.18 4.68 1a8dA1 ILE 435 HB -0.00 -0.05 -0.14 -0.04 1.89 1.65 1a8dA1 ILE 435 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 1a8dA1 ILE 435 HG13 -0.03 0.01 -0.03 -0.04 1.21 1.11 1a8dA1 ILE 435 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 1a8dA1 ILE 435 HD13 -0.07 0.03 0.01 -0.04 0.88 0.81 1a8dA1 LEU 436 H -0.07 0.28 0.11 -0.55 8.37 8.15 1a8dA1 LEU 436 HA 0.07 0.15 0.87 -0.75 4.35 4.69 1a8dA1 LEU 436 HB2 -0.01 0.15 -0.24 -0.04 1.64 1.50 1a8dA1 LEU 436 HB3 -0.09 -0.07 -0.06 -0.04 1.64 1.39 1a8dA1 LEU 436 HG 0.11 -0.18 -0.05 -0.04 1.64 1.47 1a8dA1 LEU 436 HD13 0.23 0.00 0.05 -0.04 0.93 1.17 1a8dA1 LEU 436 HD23 0.02 0.04 -0.15 -0.04 0.89 0.76 1a8dA1 GLY 437 H 0.14 0.21 0.13 -0.55 8.43 8.37 1a8dA1 GLY 437 HA2 -0.23 0.08 0.32 -0.51 4.01 3.66 1a8dA1 GLY 437 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 1a8dA1 CYS 438 H -0.42 0.02 -0.46 -0.55 8.50 7.08 1a8dA1 CYS 438 HA -0.34 0.42 0.90 -0.75 4.58 4.81 1a8dA1 CYS 438 HB2 -0.34 -0.02 0.10 -0.04 2.97 2.67 1a8dA1 CYS 438 HB3 -1.38 -0.03 -0.09 -0.04 2.97 1.42 1a8dA1 ASP 439 H -0.40 0.22 -0.13 -0.55 8.40 7.55 1a8dA1 ASP 439 HA -0.12 0.20 0.75 -0.75 4.63 4.71 1a8dA1 ASP 439 HB2 -0.28 0.05 0.20 -0.04 2.71 2.64 1a8dA1 ASP 439 HB3 -0.25 0.02 -0.05 -0.04 2.70 2.38 1a8dA1 TRP 440 H 0.14 0.53 0.35 -0.55 7.97 8.43 1a8dA1 TRP 440 HA -0.13 0.12 1.13 -0.75 4.62 4.99 1a8dA1 TRP 440 HB2 0.14 0.06 0.03 -0.04 3.23 3.42 1a8dA1 TRP 440 HB3 -0.05 0.04 -0.13 -0.04 3.23 3.04 1a8dA1 TRP 440 HD1 -0.07 0.15 -0.05 -0.04 7.22 7.22 1a8dA1 TRP 440 HE1 -0.11 0.45 -0.17 -0.04 10.20 10.33 1a8dA1 TRP 440 HE3 -0.14 0.01 -0.37 -0.04 7.59 7.05 1a8dA1 TRP 440 HZ2 -0.03 0.03 -0.25 -0.04 7.44 7.15 1a8dA1 TRP 440 HZ3 -0.06 0.03 -0.27 -0.04 7.13 6.79 1a8dA1 TRP 440 HH2 -0.01 -0.03 -0.20 -0.04 7.19 6.91 1a8dA1 TYR 441 H 0.10 0.70 0.36 -0.55 8.29 8.90 1a8dA1 TYR 441 HA 0.24 0.24 1.01 -0.75 4.56 5.29 1a8dA1 TYR 441 HB2 0.08 -0.03 0.19 -0.04 3.06 3.26 1a8dA1 TYR 441 HB3 0.17 0.00 0.02 -0.04 2.98 3.12 1a8dA1 TYR 441 HD2 0.20 0.17 -0.04 -0.04 7.15 7.44 1a8dA1 TYR 441 HE2 0.19 -0.03 -0.08 -0.04 6.85 6.90 1a8dA1 PHE 442 H 0.41 0.29 0.15 -0.55 8.34 8.63 1a8dA1 PHE 442 HA 0.02 0.19 0.79 -0.75 4.62 4.87 1a8dA1 PHE 442 HB2 -0.23 0.06 0.15 -0.04 3.15 3.09 1a8dA1 PHE 442 HB3 -0.82 -0.01 -0.02 -0.04 3.06 2.18 1a8dA1 PHE 442 HD2 -0.29 0.01 -0.29 -0.04 7.28 6.66 1a8dA1 PHE 442 HE2 -0.10 -0.01 -0.19 -0.04 7.38 7.03 1a8dA1 PHE 442 HZ -0.25 -0.04 -0.18 -0.04 7.32 6.82 1a8dA1 VAL 443 H 0.14 0.84 0.25 -0.55 8.24 8.91 1a8dA1 VAL 443 HA -0.04 0.09 0.83 -0.75 4.13 4.25 1a8dA1 VAL 443 HB 0.07 -0.07 0.23 -0.04 2.12 2.31 1a8dA1 VAL 443 HG13 -0.41 0.01 -0.12 -0.04 0.97 0.41 1a8dA1 VAL 443 HG23 -0.54 0.03 -0.11 -0.04 0.95 0.30 1a8dA1 PRO 444 HA 0.24 0.19 0.89 -0.51 4.44 5.24 1a8dA1 PRO 444 HB2 0.19 0.12 0.03 -0.04 2.28 2.57 1a8dA1 PRO 444 HB3 -0.03 0.06 0.08 -0.04 2.02 2.08 1a8dA1 PRO 444 HG2 0.72 0.03 -0.01 -0.04 2.03 2.74 1a8dA1 PRO 444 HG3 0.53 0.02 0.05 -0.04 2.03 2.59 1a8dA1 PRO 444 HD2 0.12 0.03 0.31 -0.04 3.68 4.09 1a8dA1 PRO 444 HD3 0.47 0.22 0.28 -0.04 3.65 4.58 1a8dA1 THR 445 H 0.15 0.12 0.17 -0.55 8.28 8.17 1a8dA1 THR 445 HA -0.21 0.07 0.47 -0.75 4.39 3.97 1a8dA1 THR 445 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 1a8dA1 THR 445 HG23 -0.27 0.00 -0.08 -0.04 1.22 0.83 1a8dA1 ASP 446 H 0.16 0.31 0.20 -0.55 8.40 8.53 1a8dA1 ASP 446 HA 0.03 0.10 0.77 -0.75 4.63 4.78 1a8dA1 ASP 446 HB2 0.14 0.20 -0.29 -0.04 2.71 2.72 1a8dA1 ASP 446 HB3 -0.29 -0.00 0.02 -0.04 2.70 2.38 1a8dA1 GLU 447 H -0.00 0.21 0.11 -0.55 8.60 8.37 1a8dA1 GLU 447 HA 0.07 0.10 0.34 -0.75 4.29 4.04 1a8dA1 GLU 447 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 1a8dA1 GLU 447 HB3 0.03 0.01 0.08 -0.04 1.99 2.06 1a8dA1 GLU 447 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 1a8dA1 GLU 447 HG3 0.15 0.05 -0.18 -0.04 2.34 2.33 1a8dA1 GLY 448 H -0.05 0.03 -0.47 -0.55 8.43 7.40 1a8dA1 GLY 448 HA2 0.02 0.13 0.48 -0.51 4.01 4.13 1a8dA1 GLY 448 HA3 -0.07 0.03 0.22 -0.51 4.01 3.68 1a8dA1 TRP 449 H 0.13 0.50 -0.37 -0.55 7.97 7.69 1a8dA1 TRP 449 HA -0.07 0.13 0.57 -0.75 4.62 4.50 1a8dA1 TRP 449 HB2 -0.13 0.09 -0.09 -0.04 3.23 3.06 1a8dA1 TRP 449 HB3 0.15 -0.02 0.06 -0.04 3.23 3.37 1a8dA1 TRP 449 HD1 0.05 -0.09 -0.55 -0.04 7.22 6.60 1a8dA1 TRP 449 HE1 -0.12 -0.16 -0.14 -0.04 10.20 9.74 1a8dA1 TRP 449 HE3 0.18 0.11 -0.06 -0.04 7.59 7.78 1a8dA1 TRP 449 HZ2 -0.18 0.06 -0.11 -0.04 7.44 7.17 1a8dA1 TRP 449 HZ3 0.10 0.29 -0.01 -0.04 7.13 7.47 1a8dA1 TRP 449 HH2 0.05 -0.15 -0.40 -0.04 7.19 6.65 1a8dA1 THR 450 H -0.10 0.23 -0.03 -0.55 8.28 7.82 1a8dA1 THR 450 HA 0.32 0.17 0.82 -0.75 4.39 4.94 1a8dA1 THR 450 HB -0.02 -0.06 -0.02 -0.04 4.32 4.18 1a8dA1 THR 450 HG23 0.05 0.07 -0.10 -0.04 1.22 1.20 1a8dA1 ASN 451 H 0.28 0.16 0.08 -0.55 8.53 8.51 1a8dA1 ASN 451 HA 0.13 0.08 0.56 -0.75 4.76 4.77 1a8dA1 ASN 451 HB2 0.17 0.04 0.08 -0.04 2.88 3.12 1a8dA1 ASN 451 HB3 0.18 -0.04 0.01 -0.04 2.79 2.89 1a8dA1 ASN 451 HD21 0.15 0.50 0.11 -0.04 7.03 7.74 1a8dA1 ASN 451 HD22 0.22 -0.02 0.03 -0.04 7.74 7.93 1a8dA1 ASP 452 H -0.19 0.14 0.05 -0.55 8.40 7.85 1a8dA1 ASP 452 HA -0.16 0.14 0.36 -0.75 4.63 4.22 1a8dA1 ASP 452 HB2 -1.70 0.04 0.07 -0.04 2.71 1.07 1a8dA1 ASP 452 HB3 -0.41 0.00 0.07 -0.04 2.70 2.32