============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 3 1.000 31.097 34.211 141.585 -99.200 -91.000 HIS 17 0.900 24.287 47.342 146.790 -99.200 -91.000 HIS 21 0.900 28.104 54.053 139.514 -99.200 -91.000 PHE 24 1.000 39.633 47.709 133.082 -99.200 -91.000 TYR 31 0.840 50.620 50.361 125.109 -99.200 -91.000 HIS 33 0.900 46.932 41.276 130.094 -99.200 -91.000 HIS 36 0.900 45.078 44.270 131.545 -99.200 -91.000 PHE 44 1.000 33.860 49.425 131.034 -99.200 -91.000 TYR 50 0.840 21.814 42.770 136.747 -99.200 -91.000 PHE 58 1.000 43.147 55.335 132.593 -99.200 -91.000 TYR 69 0.840 51.819 53.253 129.123 -99.200 -91.000 TRP 79 1.040 38.355 47.635 118.326 -99.200 -91.000 TRP6 79 1.020 39.097 45.501 119.030 -99.200 -91.000 PHE 82 1.000 32.449 45.795 126.917 -99.200 -91.000 HIS 83 0.900 29.047 52.321 125.242 -99.200 -91.000 TRP 84 1.040 34.737 56.637 130.129 -99.200 -91.000 TRP6 84 1.020 36.077 56.039 128.272 -99.200 -91.000 TYR 90 0.840 42.957 60.809 135.369 -99.200 -91.000 TYR 94 0.840 38.147 59.916 144.064 -99.200 -91.000 PHE 95 1.000 46.457 62.496 145.640 -99.200 -91.000 HIS 99 0.900 45.358 65.350 155.217 -99.200 -91.000 TYR 101 0.840 36.239 59.427 154.553 -99.200 -91.000 TYR 112 0.840 50.944 52.643 164.763 -99.200 -91.000 TYR 124 0.840 59.859 45.882 165.802 -99.200 -91.000 TYR 137 0.840 58.620 55.268 167.533 -99.200 -91.000 PHE 149 1.000 48.531 61.948 158.292 -99.200 -91.000 PHE 157 1.000 58.648 63.105 161.598 -99.200 -91.000 PHE 174 1.000 42.994 36.685 156.481 -99.200 -91.000 TYR 183 0.840 47.981 59.436 153.517 -99.200 -91.000 PHE 187 1.000 60.588 65.796 151.905 -99.200 -91.000 HIS 190 0.900 50.292 63.378 141.608 -99.200 -91.000 HIS 191 0.900 50.910 63.109 137.674 -99.200 -91.000 TRP 197 1.040 48.174 66.518 148.202 -99.200 -91.000 TRP6 197 1.020 47.115 66.305 150.304 -99.200 -91.000 TYR 200 0.840 52.278 61.897 146.987 -99.200 -91.000 TYR 203 0.840 45.626 49.402 144.286 -99.200 -91.000 PHE 205 1.000 43.494 55.643 153.659 -99.200 -91.000 HIS 207 0.900 40.415 48.890 144.743 -99.200 -91.000 HIS 218 0.900 26.714 44.824 143.349 -99.200 -91.000 PHE 225 1.000 44.558 43.214 143.704 -99.200 -91.000 TYR 232 0.840 37.053 47.424 149.132 -99.200 -91.000 TRP 234 1.040 40.326 47.733 160.311 -99.200 -91.000 TRP6 234 1.020 41.520 49.759 160.047 -99.200 -91.000 HIS 244 0.900 31.644 48.163 153.662 -99.200 -91.000 TYR 248 0.840 30.345 40.456 146.060 -99.200 -91.000 PHE 250 1.000 37.759 39.543 137.685 -99.200 -91.000 TYR 257 0.840 50.075 25.961 123.078 -99.200 -91.000 HIS 273 0.900 63.118 37.394 121.868 -99.200 -91.000 TRP 277 1.040 54.590 47.377 124.451 -99.200 -91.000 TRP6 277 1.020 54.449 45.903 126.287 -99.200 -91.000 TYR 293 0.840 42.014 36.741 117.390 -99.200 -91.000 PHE 301 1.000 38.625 34.095 124.949 -99.200 -91.000 TYR 347 0.840 43.705 30.769 78.056 -99.200 -91.000 HIS 359 0.900 29.622 33.640 102.920 -99.200 -91.000 PHE 371 1.000 41.629 30.536 83.357 -99.200 -91.000 TRP 376 1.040 52.284 34.038 89.364 -99.200 -91.000 TRP6 376 1.020 54.411 33.010 89.285 -99.200 -91.000 PHE 382 1.000 52.978 18.888 89.278 -99.200 -91.000 TYR 390 0.840 48.581 15.896 96.043 -99.200 -91.000 TYR 405 0.840 37.218 28.004 81.530 -99.200 -91.000 PHE 424 1.000 56.253 24.036 80.363 -99.200 -91.000 TYR 427 0.840 42.214 25.825 77.981 -99.200 -91.000 HIS 435 0.900 45.462 28.264 96.791 -99.200 -91.000 TRP 436 1.040 42.110 29.605 89.854 -99.200 -91.000 TRP6 436 1.020 41.805 31.551 88.549 -99.200 -91.000 HIS 441 0.900 45.261 40.230 83.539 -99.200 -91.000 TYR 450 0.840 51.996 37.495 112.339 -99.200 -91.000 PHE 454 1.000 55.392 32.497 124.837 -99.200 -91.000 PHE 465 1.000 57.732 34.580 132.307 -99.200 -91.000 PHE 480 1.000 53.730 36.903 91.982 -99.200 -91.000 PHE 494 1.000 39.012 41.165 101.502 -99.200 -91.000 PHE 496 1.000 43.904 36.523 101.256 -99.200 -91.000 TYR 501 0.840 38.321 32.745 107.843 -99.200 -91.000 PHE 502 1.000 45.873 34.569 104.908 -99.200 -91.000 HIS 508 0.900 55.722 46.454 108.924 -99.200 -91.000 PHE 515 1.000 46.391 41.211 101.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nylA1 THR 8 HA -0.01 -0.00 0.14 -0.75 4.39 3.76 1nylA1 THR 8 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1nylA1 THR 8 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.15 1nylA1 ASN 9 H -0.04 0.18 0.11 -0.55 8.53 8.23 1nylA1 ASN 9 HA 0.08 0.16 0.54 -0.75 4.76 4.78 1nylA1 ASN 9 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.97 1nylA1 ASN 9 HB3 -0.03 0.17 0.17 -0.04 2.79 3.06 1nylA1 ASN 9 HD21 -0.29 0.02 -0.01 -0.04 7.03 6.70 1nylA1 ASN 9 HD22 -0.25 0.11 0.02 -0.04 7.74 7.58 1nylA1 PHE 10 H 0.50 0.20 0.20 -0.55 8.34 8.69 1nylA1 PHE 10 HA -0.03 0.12 0.37 -0.75 4.62 4.32 1nylA1 PHE 10 HB2 -0.03 0.03 0.06 -0.04 3.15 3.18 1nylA1 PHE 10 HB3 -0.01 0.07 0.16 -0.04 3.06 3.24 1nylA1 PHE 10 HD2 -0.01 0.02 0.05 -0.04 7.28 7.29 1nylA1 PHE 10 HE2 0.06 0.03 0.04 -0.04 7.38 7.47 1nylA1 PHE 10 HZ 0.10 0.18 0.10 -0.04 7.32 7.66 1nylA1 ILE 11 H -1.35 0.09 -0.24 -0.55 8.25 6.20 1nylA1 ILE 11 HA -0.58 0.09 0.36 -0.75 4.18 3.30 1nylA1 ILE 11 HB -0.54 -0.03 0.03 -0.04 1.89 1.32 1nylA1 ILE 11 HG12 -0.51 0.02 -0.07 -0.04 1.49 0.90 1nylA1 ILE 11 HG13 -1.64 -0.04 -0.02 -0.04 1.21 -0.53 1nylA1 ILE 11 HG23 -0.33 0.03 -0.27 -0.04 0.93 0.32 1nylA1 ILE 11 HD13 -0.08 0.02 -0.16 -0.04 0.88 0.61 1nylA1 ARG 12 H -0.25 0.14 -0.15 -0.55 8.46 7.64 1nylA1 ARG 12 HA -0.13 0.06 0.34 -0.75 4.34 3.86 1nylA1 ARG 12 HB2 -0.06 0.13 0.03 -0.04 1.90 1.96 1nylA1 ARG 12 HB3 0.06 0.04 -0.02 -0.04 1.80 1.83 1nylA1 ARG 12 HG2 0.07 0.04 0.01 -0.04 1.67 1.75 1nylA1 ARG 12 HG3 -0.10 -0.11 0.03 -0.04 1.67 1.45 1nylA1 ARG 12 HD2 -0.05 0.10 0.03 -0.04 3.22 3.26 1nylA1 ARG 12 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1nylA1 GLN 13 H -0.12 0.35 -0.52 -0.55 8.47 7.64 1nylA1 GLN 13 HA -0.02 0.05 0.42 -0.75 4.36 4.05 1nylA1 GLN 13 HB2 -0.01 0.08 -0.04 -0.04 2.15 2.14 1nylA1 GLN 13 HB3 -0.01 0.10 0.07 -0.04 2.02 2.14 1nylA1 GLN 13 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.26 1nylA1 GLN 13 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 1nylA1 GLN 13 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 1nylA1 GLN 13 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1nylA1 ILE 14 H -0.18 0.47 -0.10 -0.55 8.25 7.88 1nylA1 ILE 14 HA -0.06 0.02 0.54 -0.75 4.18 3.92 1nylA1 ILE 14 HB -0.39 0.09 0.13 -0.04 1.89 1.68 1nylA1 ILE 14 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.39 1nylA1 ILE 14 HG13 -0.07 0.37 0.09 -0.04 1.21 1.55 1nylA1 ILE 14 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.65 1nylA1 ILE 14 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.60 1nylA1 ILE 15 H -0.28 0.53 -0.15 -0.55 8.25 7.80 1nylA1 ILE 15 HA -0.29 0.04 0.33 -0.75 4.18 3.51 1nylA1 ILE 15 HB -0.49 0.08 0.03 -0.04 1.89 1.48 1nylA1 ILE 15 HG12 -1.15 -0.03 -0.10 -0.04 1.49 0.16 1nylA1 ILE 15 HG13 -0.50 0.26 -0.07 -0.04 1.21 0.86 1nylA1 ILE 15 HG23 -0.72 0.01 -0.18 -0.04 0.93 0.00 1nylA1 ILE 15 HD13 -0.46 -0.02 -0.14 -0.04 0.88 0.22 1nylA1 ASP 16 H -0.11 0.45 -0.28 -0.55 8.40 7.91 1nylA1 ASP 16 HA -0.01 0.04 0.29 -0.75 4.63 4.20 1nylA1 ASP 16 HB2 -0.01 0.16 0.15 -0.04 2.71 2.96 1nylA1 ASP 16 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 1nylA1 GLU 17 H -0.03 0.35 -0.40 -0.55 8.60 7.97 1nylA1 GLU 17 HA 0.01 -0.05 0.41 -0.75 4.29 3.91 1nylA1 GLU 17 HB2 0.01 0.26 0.25 -0.04 2.09 2.56 1nylA1 GLU 17 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 1nylA1 GLU 17 HG2 0.01 -0.08 0.08 -0.04 2.34 2.30 1nylA1 GLU 17 HG3 -0.01 0.31 0.18 -0.04 2.34 2.79 1nylA1 ASP 18 H 0.05 0.49 -0.02 -0.55 8.40 8.37 1nylA1 ASP 18 HA 0.04 -0.15 0.29 -0.75 4.63 4.06 1nylA1 ASP 18 HB2 0.31 0.12 0.01 -0.04 2.71 3.10 1nylA1 ASP 18 HB3 0.21 -0.06 0.04 -0.04 2.70 2.85 1nylA1 LEU 19 H 0.02 0.36 -1.19 -0.55 8.37 7.01 1nylA1 LEU 19 HA 0.04 0.34 0.87 -0.75 4.35 4.84 1nylA1 LEU 19 HB2 -0.04 0.24 -0.10 -0.04 1.64 1.69 1nylA1 LEU 19 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1nylA1 LEU 19 HG 0.04 -0.05 0.00 -0.04 1.64 1.59 1nylA1 LEU 19 HD13 -0.00 0.03 -0.16 -0.04 0.93 0.75 1nylA1 LEU 19 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.74 1nylA1 ALA 20 H 0.02 0.38 0.36 -0.55 8.40 8.60 1nylA1 ALA 20 HA 0.02 0.15 0.71 -0.75 4.34 4.46 1nylA1 ALA 20 HB3 0.01 -0.04 0.18 -0.04 1.41 1.53 1nylA1 SER 21 H 0.01 0.20 0.23 -0.55 8.46 8.35 1nylA1 SER 21 HA 0.00 0.02 0.37 -0.75 4.49 4.12 1nylA1 SER 21 HB2 0.00 -0.03 0.01 -0.04 3.95 3.88 1nylA1 SER 21 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 1nylA1 GLY 22 H 0.01 0.03 -0.97 -0.55 8.43 6.95 1nylA1 GLY 22 HA2 0.00 0.19 0.12 -0.51 4.01 3.81 1nylA1 GLY 22 HA3 -0.01 0.15 0.76 -0.51 4.01 4.39 1nylA1 LYS 23 H -0.03 -0.01 -0.21 -0.55 8.42 7.61 1nylA1 LYS 23 HA -0.15 0.01 0.30 -0.75 4.32 3.73 1nylA1 LYS 23 HB2 -0.06 -0.07 0.06 -0.04 1.87 1.77 1nylA1 LYS 23 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 1nylA1 LYS 23 HG2 -0.46 0.07 -0.04 -0.04 1.46 0.99 1nylA1 LYS 23 HG3 -0.19 -0.00 0.08 -0.04 1.46 1.30 1nylA1 LYS 23 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1nylA1 LYS 23 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 1nylA1 LYS 23 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1nylA1 LYS 23 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90 1nylA1 HIS 24 H 0.02 0.30 -0.42 -0.55 8.41 7.77 1nylA1 HIS 24 HA -0.01 0.02 0.75 -0.75 4.63 4.63 1nylA1 HIS 24 HB2 0.04 0.24 0.05 -0.04 3.26 3.55 1nylA1 HIS 24 HB3 0.02 0.02 0.07 -0.04 3.20 3.28 1nylA1 HIS 24 HD2 -0.04 -0.08 0.13 -0.04 6.97 6.92 1nylA1 HIS 24 HE1 -0.18 -0.03 0.05 -0.04 7.75 7.56 1nylA1 THR 25 H 0.13 -0.03 0.18 -0.55 8.28 8.01 1nylA1 THR 25 HA 0.05 0.26 0.98 -0.75 4.39 4.92 1nylA1 THR 25 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1nylA1 THR 25 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1nylA1 THR 26 H 0.07 -0.05 0.13 -0.55 8.28 7.88 1nylA1 THR 26 HA 0.04 0.31 0.88 -0.75 4.39 4.87 1nylA1 THR 26 HB 0.03 0.09 0.28 -0.04 4.32 4.68 1nylA1 THR 26 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 1nylA1 VAL 27 H 0.01 0.26 0.22 -0.55 8.24 8.18 1nylA1 VAL 27 HA 0.01 0.13 0.86 -0.75 4.13 4.37 1nylA1 VAL 27 HB -0.06 -0.04 -0.06 -0.04 2.12 1.91 1nylA1 VAL 27 HG13 -0.24 0.02 -0.32 -0.04 0.97 0.39 1nylA1 VAL 27 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1nylA1 HIS 28 H 0.07 0.11 0.19 -0.55 8.41 8.24 1nylA1 HIS 28 HA -0.01 0.39 1.10 -0.75 4.63 5.35 1nylA1 HIS 28 HB2 -0.03 -0.02 -0.00 -0.04 3.26 3.17 1nylA1 HIS 28 HB3 -0.04 -0.09 0.24 -0.04 3.20 3.26 1nylA1 HIS 28 HD2 -0.02 0.09 -0.20 -0.04 6.97 6.80 1nylA1 HIS 28 HE1 0.03 -0.06 -0.04 -0.04 7.75 7.63 1nylA1 THR 29 H 0.01 0.81 0.54 -0.55 8.28 9.08 1nylA1 THR 29 HA 0.04 0.21 1.07 -0.75 4.39 4.96 1nylA1 THR 29 HB -0.05 -0.11 0.30 -0.04 4.32 4.41 1nylA1 THR 29 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1nylA1 ARG 30 H -0.04 0.32 0.30 -0.55 8.46 8.49 1nylA1 ARG 30 HA -0.11 0.30 0.71 -0.75 4.34 4.48 1nylA1 ARG 30 HB2 -0.06 -0.06 -0.10 -0.04 1.90 1.64 1nylA1 ARG 30 HB3 -0.03 0.04 -0.36 -0.04 1.80 1.41 1nylA1 ARG 30 HG2 -0.05 -0.01 -0.49 -0.04 1.67 1.08 1nylA1 ARG 30 HG3 -0.10 -0.00 -0.21 -0.04 1.67 1.32 1nylA1 ARG 30 HD2 -0.03 0.04 -0.09 -0.04 3.22 3.10 1nylA1 ARG 30 HD3 -0.02 -0.08 0.24 -0.04 3.22 3.33 1nylA1 PHE 31 H -0.04 0.44 0.21 -0.55 8.34 8.39 1nylA1 PHE 31 HA -0.08 0.21 0.85 -0.75 4.62 4.84 1nylA1 PHE 31 HB2 -0.26 0.04 -0.12 -0.04 3.15 2.77 1nylA1 PHE 31 HB3 -0.11 -0.00 0.15 -0.04 3.06 3.05 1nylA1 PHE 31 HD2 0.06 0.05 -0.08 -0.04 7.28 7.27 1nylA1 PHE 31 HE2 0.10 -0.05 -0.08 -0.04 7.38 7.31 1nylA1 PHE 31 HZ 0.13 -0.11 -0.06 -0.04 7.32 7.25 1nylA1 PRO 32 HA -0.31 0.34 0.86 -0.51 4.44 4.82 1nylA1 PRO 32 HB2 0.01 0.01 0.13 -0.04 2.28 2.39 1nylA1 PRO 32 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1nylA1 PRO 32 HG2 -0.05 -0.02 0.16 -0.04 2.03 2.08 1nylA1 PRO 32 HG3 0.12 0.03 0.01 -0.04 2.03 2.16 1nylA1 PRO 32 HD2 0.06 0.11 0.15 -0.04 3.68 3.96 1nylA1 PRO 32 HD3 0.01 0.15 -0.18 -0.04 3.65 3.59 1nylA1 PRO 33 HA -0.43 0.05 0.34 -0.51 4.44 3.90 1nylA1 PRO 33 HB2 -0.18 -0.21 0.13 -0.04 2.28 1.98 1nylA1 PRO 33 HB3 -0.60 0.04 0.02 -0.04 2.02 1.44 1nylA1 PRO 33 HG2 -0.42 -0.06 -0.12 -0.04 2.03 1.39 1nylA1 PRO 33 HG3 -0.69 0.04 -0.08 -0.04 2.03 1.26 1nylA1 PRO 33 HD2 -0.61 0.29 0.12 -0.04 3.68 3.43 1nylA1 PRO 33 HD3 -1.03 0.17 -0.18 -0.04 3.65 2.58 1nylA1 GLU 34 H -0.07 0.15 -0.00 -0.55 8.60 8.13 1nylA1 GLU 34 HA -0.03 0.13 0.49 -0.75 4.29 4.13 1nylA1 GLU 34 HB2 -0.09 -0.06 -0.09 -0.04 2.09 1.80 1nylA1 GLU 34 HB3 -0.13 -0.09 0.03 -0.04 1.99 1.76 1nylA1 GLU 34 HG2 -0.08 0.46 -0.03 -0.04 2.34 2.65 1nylA1 GLU 34 HG3 -0.07 -0.08 -0.02 -0.04 2.34 2.12 1nylA1 PRO 35 HA -0.16 0.03 0.43 -0.51 4.44 4.23 1nylA1 PRO 35 HB2 -0.07 0.17 0.11 -0.04 2.28 2.46 1nylA1 PRO 35 HB3 -0.19 -0.03 0.15 -0.04 2.02 1.91 1nylA1 PRO 35 HG2 0.11 0.01 -0.15 -0.04 2.03 1.97 1nylA1 PRO 35 HG3 0.15 0.01 0.01 -0.04 2.03 2.15 1nylA1 PRO 35 HD2 0.02 0.34 0.13 -0.04 3.68 4.13 1nylA1 PRO 35 HD3 0.14 0.02 0.14 -0.04 3.65 3.90 1nylA1 ASN 36 H -0.30 0.22 -1.15 -0.55 8.53 6.76 1nylA1 ASN 36 HA -0.40 0.28 0.83 -0.75 4.76 4.71 1nylA1 ASN 36 HB2 -0.19 0.03 0.06 -0.04 2.88 2.74 1nylA1 ASN 36 HB3 -0.17 -0.02 -0.10 -0.04 2.79 2.46 1nylA1 ASN 36 HD21 -0.09 -0.06 -0.09 -0.04 7.03 6.75 1nylA1 ASN 36 HD22 -0.11 0.03 -0.06 -0.04 7.74 7.55 1nylA1 GLY 37 H -0.61 0.41 0.21 -0.55 8.43 7.90 1nylA1 GLY 37 HA2 -1.00 0.15 0.58 -0.51 4.01 3.22 1nylA1 GLY 37 HA3 -0.47 0.01 0.32 -0.51 4.01 3.35 1nylA1 TYR 38 H -0.49 0.14 0.14 -0.55 8.29 7.54 1nylA1 TYR 38 HA -0.15 0.16 0.80 -0.75 4.56 4.62 1nylA1 TYR 38 HB2 -0.44 -0.01 0.06 -0.04 3.06 2.63 1nylA1 TYR 38 HB3 -0.12 0.03 -0.02 -0.04 2.98 2.83 1nylA1 TYR 38 HD2 -0.68 0.00 -0.01 -0.04 7.15 6.42 1nylA1 TYR 38 HE2 -0.23 0.01 -0.05 -0.04 6.85 6.54 1nylA1 LEU 39 H 0.04 0.16 0.15 -0.55 8.37 8.17 1nylA1 LEU 39 HA -0.63 0.04 0.52 -0.75 4.35 3.53 1nylA1 LEU 39 HB2 0.03 -0.02 0.19 -0.04 1.64 1.80 1nylA1 LEU 39 HB3 0.04 0.09 -0.01 -0.04 1.64 1.72 1nylA1 LEU 39 HG 0.14 0.05 -0.03 -0.04 1.64 1.75 1nylA1 LEU 39 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.56 1nylA1 LEU 39 HD23 0.15 0.01 0.06 -0.04 0.89 1.07 1nylA1 HIS 40 H 0.02 0.05 0.21 -0.55 8.41 8.15 1nylA1 HIS 40 HA 0.16 0.04 1.01 -0.75 4.63 5.09 1nylA1 HIS 40 HB2 0.16 0.07 0.10 -0.04 3.26 3.55 1nylA1 HIS 40 HB3 0.22 0.07 -0.04 -0.04 3.20 3.40 1nylA1 HIS 40 HD2 0.26 0.10 -0.02 -0.04 6.97 7.26 1nylA1 HIS 40 HE1 -0.20 0.03 0.03 -0.04 7.75 7.56 1nylA1 ILE 41 H 0.27 0.56 0.27 -0.55 8.25 8.80 1nylA1 ILE 41 HA 0.20 0.11 0.47 -0.75 4.18 4.22 1nylA1 ILE 41 HB 0.05 0.16 0.08 -0.04 1.89 2.14 1nylA1 ILE 41 HG12 0.23 -0.06 -0.00 -0.04 1.49 1.62 1nylA1 ILE 41 HG13 0.12 -0.00 0.07 -0.04 1.21 1.36 1nylA1 ILE 41 HG23 0.09 0.00 -0.02 -0.04 0.93 0.96 1nylA1 ILE 41 HD13 -0.24 0.02 -0.04 -0.04 0.88 0.58 1nylA1 GLY 42 H 0.84 0.07 -0.18 -0.55 8.43 8.61 1nylA1 GLY 42 HA2 0.20 0.14 0.55 -0.51 4.01 4.39 1nylA1 GLY 42 HA3 0.30 0.07 0.33 -0.51 4.01 4.20 1nylA1 HIS 43 H 0.05 0.08 -0.16 -0.55 8.41 7.84 1nylA1 HIS 43 HA 0.20 0.05 0.34 -0.75 4.63 4.46 1nylA1 HIS 43 HB2 0.03 0.15 0.05 -0.04 3.26 3.45 1nylA1 HIS 43 HB3 0.26 0.05 0.03 -0.04 3.20 3.49 1nylA1 HIS 43 HD2 0.14 0.06 -0.03 -0.04 6.97 7.10 1nylA1 HIS 43 HE1 -0.52 0.09 0.02 -0.04 7.75 7.30 1nylA1 ALA 44 H 0.21 0.19 -0.81 -0.55 8.40 7.44 1nylA1 ALA 44 HA 0.08 0.04 0.32 -0.75 4.34 4.02 1nylA1 ALA 44 HB3 0.18 0.09 0.04 -0.04 1.41 1.68 1nylA1 LYS 45 H 0.10 0.44 -0.21 -0.55 8.42 8.20 1nylA1 LYS 45 HA -0.06 0.11 0.42 -0.75 4.32 4.04 1nylA1 LYS 45 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 1nylA1 LYS 45 HB3 0.07 0.01 0.15 -0.04 1.79 1.97 1nylA1 LYS 45 HG2 -0.33 -0.05 -0.24 -0.04 1.46 0.80 1nylA1 LYS 45 HG3 -0.13 0.03 -0.03 -0.04 1.46 1.29 1nylA1 LYS 45 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1nylA1 LYS 45 HD3 0.17 0.01 -0.00 -0.04 1.68 1.82 1nylA1 LYS 45 HE2 0.15 -0.12 -0.04 -0.04 2.99 2.95 1nylA1 LYS 45 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1nylA1 SER 46 H 0.02 0.20 -0.11 -0.55 8.46 8.02 1nylA1 SER 46 HA -0.48 0.05 0.37 -0.75 4.49 3.68 1nylA1 SER 46 HB2 0.47 -0.04 0.03 -0.04 3.95 4.36 1nylA1 SER 46 HB3 0.30 0.03 0.10 -0.04 3.93 4.32 1nylA1 ILE 47 H -0.19 0.57 -0.18 -0.55 8.25 7.90 1nylA1 ILE 47 HA -0.51 0.01 0.35 -0.75 4.18 3.27 1nylA1 ILE 47 HB -0.14 0.08 0.11 -0.04 1.89 1.90 1nylA1 ILE 47 HG12 -1.42 -0.06 -0.04 -0.04 1.49 -0.07 1nylA1 ILE 47 HG13 -0.46 0.35 0.04 -0.04 1.21 1.10 1nylA1 ILE 47 HG23 -0.21 -0.00 -0.16 -0.04 0.93 0.52 1nylA1 ILE 47 HD13 0.00 -0.04 -0.18 -0.04 0.88 0.62 1nylA1 CYS 48 H -0.18 0.62 -0.24 -0.55 8.50 8.16 1nylA1 CYS 48 HA -0.51 0.01 0.38 -0.75 4.58 3.70 1nylA1 CYS 48 HB2 -0.11 0.11 0.22 -0.04 2.97 3.15 1nylA1 CYS 48 HB3 -0.08 -0.03 -0.05 -0.04 2.97 2.77 1nylA1 LEU 49 H -0.27 0.54 -0.12 -0.55 8.37 7.97 1nylA1 LEU 49 HA -0.18 0.06 0.52 -0.75 4.35 3.99 1nylA1 LEU 49 HB2 -0.41 0.02 0.10 -0.04 1.64 1.30 1nylA1 LEU 49 HB3 -0.25 -0.05 -0.05 -0.04 1.64 1.25 1nylA1 LEU 49 HG -0.32 0.15 -0.01 -0.04 1.64 1.42 1nylA1 LEU 49 HD13 -0.69 -0.03 -0.11 -0.04 0.93 0.06 1nylA1 LEU 49 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 1nylA1 ASN 50 H -0.23 0.65 -0.06 -0.55 8.53 8.33 1nylA1 ASN 50 HA -0.15 0.05 0.47 -0.75 4.76 4.37 1nylA1 ASN 50 HB2 -0.25 0.13 0.09 -0.04 2.88 2.80 1nylA1 ASN 50 HB3 -0.33 -0.08 -0.17 -0.04 2.79 2.17 1nylA1 ASN 50 HD21 0.17 0.04 0.14 -0.04 7.03 7.34 1nylA1 ASN 50 HD22 0.11 -0.05 0.04 -0.04 7.74 7.79 1nylA1 PHE 51 H -0.24 0.56 -0.11 -0.55 8.34 8.00 1nylA1 PHE 51 HA -0.12 0.11 0.52 -0.75 4.62 4.37 1nylA1 PHE 51 HB2 -1.10 0.15 0.06 -0.04 3.15 2.22 1nylA1 PHE 51 HB3 -0.25 -0.02 -0.08 -0.04 3.06 2.66 1nylA1 PHE 51 HD2 -0.25 0.19 -0.02 -0.04 7.28 7.16 1nylA1 PHE 51 HE2 0.01 -0.04 -0.27 -0.04 7.38 7.04 1nylA1 PHE 51 HZ 0.25 -0.06 -0.20 -0.04 7.32 7.27 1nylA1 GLY 52 H -0.28 0.32 -0.15 -0.55 8.43 7.77 1nylA1 GLY 52 HA2 0.07 0.02 0.32 -0.51 4.01 3.92 1nylA1 GLY 52 HA3 -0.05 0.21 0.33 -0.51 4.01 3.99 1nylA1 ILE 53 H -0.08 0.44 -0.24 -0.55 8.25 7.81 1nylA1 ILE 53 HA 0.03 -0.01 0.34 -0.75 4.18 3.79 1nylA1 ILE 53 HB -0.08 0.55 0.15 -0.04 1.89 2.47 1nylA1 ILE 53 HG12 0.04 -0.05 0.00 -0.04 1.49 1.44 1nylA1 ILE 53 HG13 -0.06 -0.03 0.02 -0.04 1.21 1.11 1nylA1 ILE 53 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 1nylA1 ILE 53 HD13 -0.15 -0.03 -0.07 -0.04 0.88 0.59 1nylA1 ALA 54 H -0.02 0.23 -0.76 -0.55 8.40 7.30 1nylA1 ALA 54 HA 0.03 0.03 0.27 -0.75 4.34 3.92 1nylA1 ALA 54 HB3 -0.02 0.01 -0.21 -0.04 1.41 1.15 1nylA1 GLN 55 H 0.05 0.48 -0.13 -0.55 8.47 8.33 1nylA1 GLN 55 HA 0.05 0.12 0.64 -0.75 4.36 4.41 1nylA1 GLN 55 HB2 0.06 -0.04 0.11 -0.04 2.15 2.24 1nylA1 GLN 55 HB3 0.11 -0.02 0.06 -0.04 2.02 2.13 1nylA1 GLN 55 HG2 0.09 0.17 0.13 -0.04 2.40 2.74 1nylA1 GLN 55 HG3 0.04 -0.01 -0.16 -0.04 2.39 2.23 1nylA1 GLN 55 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1nylA1 GLN 55 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.62 1nylA1 ASP 56 H 0.02 0.27 -0.41 -0.55 8.40 7.74 1nylA1 ASP 56 HA -0.09 0.06 0.51 -0.75 4.63 4.36 1nylA1 ASP 56 HB2 -0.07 0.12 0.13 -0.04 2.71 2.85 1nylA1 ASP 56 HB3 -0.44 -0.02 -0.04 -0.04 2.70 2.15 1nylA1 TYR 57 H 0.15 0.35 -0.10 -0.55 8.29 8.14 1nylA1 TYR 57 HA -0.02 0.10 0.47 -0.75 4.56 4.35 1nylA1 TYR 57 HB2 -0.04 0.01 -0.00 -0.04 3.06 2.99 1nylA1 TYR 57 HB3 -0.02 0.04 0.07 -0.04 2.98 3.03 1nylA1 TYR 57 HD2 -0.05 0.19 0.00 -0.04 7.15 7.25 1nylA1 TYR 57 HE2 -0.08 -0.05 -0.05 -0.04 6.85 6.63 1nylA1 LYS 58 H 0.01 0.34 -1.20 -0.55 8.42 7.01 1nylA1 LYS 58 HA 0.02 0.04 0.27 -0.75 4.32 3.90 1nylA1 LYS 58 HB2 0.03 0.01 -0.16 -0.04 1.87 1.71 1nylA1 LYS 58 HB3 0.02 -0.06 0.18 -0.04 1.79 1.88 1nylA1 LYS 58 HG2 0.00 0.03 0.08 -0.04 1.46 1.53 1nylA1 LYS 58 HG3 -0.01 0.06 0.02 -0.04 1.46 1.49 1nylA1 LYS 58 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1nylA1 LYS 58 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 1nylA1 LYS 58 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1nylA1 LYS 58 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1nylA1 GLY 59 H 0.04 0.58 0.02 -0.55 8.43 8.52 1nylA1 GLY 59 HA2 -0.01 0.05 0.80 -0.51 4.01 4.34 1nylA1 GLY 59 HA3 0.00 -0.03 0.42 -0.51 4.01 3.89 1nylA1 GLN 60 H -0.18 0.70 0.47 -0.55 8.47 8.92 1nylA1 GLN 60 HA -0.08 0.26 1.12 -0.75 4.36 4.91 1nylA1 GLN 60 HB2 -0.83 0.02 0.11 -0.04 2.15 1.41 1nylA1 GLN 60 HB3 -0.33 -0.09 0.07 -0.04 2.02 1.62 1nylA1 GLN 60 HG2 -0.10 -0.00 -0.34 -0.04 2.40 1.91 1nylA1 GLN 60 HG3 -0.08 -0.06 -0.04 -0.04 2.39 2.17 1nylA1 GLN 60 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 1nylA1 GLN 60 HE22 0.02 -0.08 -0.01 -0.04 7.69 7.58 1nylA1 CYS 61 H -0.01 0.24 0.20 -0.55 8.50 8.39 1nylA1 CYS 61 HA -0.04 0.28 0.81 -0.75 4.58 4.88 1nylA1 CYS 61 HB2 -0.16 0.15 -0.10 -0.04 2.97 2.82 1nylA1 CYS 61 HB3 -0.10 -0.00 0.04 -0.04 2.97 2.87 1nylA1 ASN 62 H 0.07 0.77 0.47 -0.55 8.53 9.29 1nylA1 ASN 62 HA 0.20 0.14 0.93 -0.75 4.76 5.28 1nylA1 ASN 62 HB2 0.03 -0.07 -0.02 -0.04 2.88 2.78 1nylA1 ASN 62 HB3 0.08 0.01 0.09 -0.04 2.79 2.94 1nylA1 ASN 62 HD21 -0.14 0.19 -0.09 -0.04 7.03 6.95 1nylA1 ASN 62 HD22 -0.03 -0.09 -0.10 -0.04 7.74 7.49 1nylA1 LEU 63 H 0.02 0.32 0.13 -0.55 8.37 8.30 1nylA1 LEU 63 HA -0.10 0.17 0.90 -0.75 4.35 4.56 1nylA1 LEU 63 HB2 0.12 0.04 -0.05 -0.04 1.64 1.71 1nylA1 LEU 63 HB3 -0.54 0.02 0.18 -0.04 1.64 1.26 1nylA1 LEU 63 HG -0.83 -0.05 -0.18 -0.04 1.64 0.54 1nylA1 LEU 63 HD13 -0.08 0.04 -0.03 -0.04 0.93 0.82 1nylA1 LEU 63 HD23 -1.06 -0.01 -0.03 -0.04 0.89 -0.25 1nylA1 ARG 64 H -0.24 0.32 0.03 -0.55 8.46 8.01 1nylA1 ARG 64 HA -0.28 0.40 1.07 -0.75 4.34 4.78 1nylA1 ARG 64 HB2 -0.07 -0.01 -0.19 -0.04 1.90 1.58 1nylA1 ARG 64 HB3 -0.12 -0.01 -0.04 -0.04 1.80 1.59 1nylA1 ARG 64 HG2 -0.03 -0.01 -0.49 -0.04 1.67 1.10 1nylA1 ARG 64 HG3 -0.02 -0.06 -0.38 -0.04 1.67 1.18 1nylA1 ARG 64 HD2 0.12 -0.09 -0.20 -0.04 3.22 3.00 1nylA1 ARG 64 HD3 0.05 0.05 -0.22 -0.04 3.22 3.06 1nylA1 PHE 65 H -0.31 0.53 0.24 -0.55 8.34 8.25 1nylA1 PHE 65 HA -0.16 0.10 0.53 -0.75 4.62 4.34 1nylA1 PHE 65 HB2 -0.46 0.06 0.08 -0.04 3.15 2.79 1nylA1 PHE 65 HB3 -0.05 -0.04 -0.02 -0.04 3.06 2.91 1nylA1 PHE 65 HD2 -0.37 0.01 -0.06 -0.04 7.28 6.82 1nylA1 PHE 65 HE2 -0.22 0.02 -0.07 -0.04 7.38 7.07 1nylA1 PHE 65 HZ -0.12 0.04 0.04 -0.04 7.32 7.24 1nylA1 ASP 66 H 0.15 0.21 0.04 -0.55 8.40 8.25 1nylA1 ASP 66 HA 0.14 0.03 1.00 -0.75 4.63 5.05 1nylA1 ASP 66 HB2 0.13 0.13 -0.06 -0.04 2.71 2.87 1nylA1 ASP 66 HB3 0.07 0.05 0.19 -0.04 2.70 2.96 1nylA1 ASP 67 H 0.23 0.08 -0.03 -0.55 8.40 8.12 1nylA1 ASP 67 HA 0.15 0.29 0.67 -0.75 4.63 4.98 1nylA1 ASP 67 HB2 0.35 0.12 0.05 -0.04 2.71 3.18 1nylA1 ASP 67 HB3 0.26 -0.00 -0.05 -0.04 2.70 2.86 1nylA1 THR 68 H 0.18 0.02 -0.49 -0.55 8.28 7.45 1nylA1 THR 68 HA 0.48 0.02 0.24 -0.75 4.39 4.38 1nylA1 THR 68 HB 0.21 -0.11 -0.04 -0.04 4.32 4.33 1nylA1 THR 68 HG23 0.12 0.02 -0.17 -0.04 1.22 1.16 1nylA1 ASN 69 H 0.09 0.01 -0.42 -0.55 8.53 7.66 1nylA1 ASN 69 HA -0.08 0.08 0.35 -0.75 4.76 4.35 1nylA1 ASN 69 HB2 -0.01 0.00 0.04 -0.04 2.88 2.87 1nylA1 ASN 69 HB3 -0.04 0.10 -0.05 -0.04 2.79 2.76 1nylA1 ASN 69 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.88 1nylA1 ASN 69 HD22 -0.02 0.06 -0.02 -0.04 7.74 7.72 1nylA1 PRO 70 HA -0.23 0.07 0.26 -0.51 4.44 4.03 1nylA1 PRO 70 HB2 -0.06 0.25 -0.01 -0.04 2.28 2.41 1nylA1 PRO 70 HB3 -0.03 -0.13 0.11 -0.04 2.02 1.93 1nylA1 PRO 70 HG2 -0.24 -0.01 0.02 -0.04 2.03 1.76 1nylA1 PRO 70 HG3 -0.83 0.04 0.03 -0.04 2.03 1.22 1nylA1 PRO 70 HD2 -0.30 -0.04 0.16 -0.04 3.68 3.46 1nylA1 PRO 70 HD3 -0.55 0.40 0.32 -0.04 3.65 3.78 1nylA1 LYS 72 HA -0.08 -0.12 0.26 -0.75 4.32 3.62 1nylA1 GLU 73 H -0.31 0.17 0.13 -0.55 8.60 8.05 1nylA1 GLU 73 HA -0.18 0.12 0.38 -0.75 4.29 3.86 1nylA1 ASP 74 H -0.12 0.06 -0.30 -0.55 8.40 7.49 1nylA1 ASP 74 HA -0.10 0.02 0.24 -0.75 4.63 4.04 1nylA1 ASP 74 HB2 -0.03 0.09 -0.09 -0.04 2.71 2.64 1nylA1 ASP 74 HB3 0.04 0.12 0.04 -0.04 2.70 2.86 1nylA1 ILE 75 H -0.11 0.08 -0.10 -0.55 8.25 7.57 1nylA1 ILE 75 HA -0.11 -0.08 0.32 -0.75 4.18 3.56 1nylA1 ILE 75 HB -0.08 0.02 0.08 -0.04 1.89 1.86 1nylA1 ILE 75 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.45 1nylA1 ILE 75 HG13 -0.06 0.03 -0.20 -0.04 1.21 0.94 1nylA1 ILE 75 HG23 -0.07 0.01 0.10 -0.04 0.93 0.93 1nylA1 ILE 75 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.71 1nylA1 GLU 76 H -0.14 -0.10 0.32 -0.55 8.60 8.14 1nylA1 GLU 76 HA -0.10 0.07 0.41 -0.75 4.29 3.92 1nylA1 GLU 76 HB2 -0.16 -0.03 0.08 -0.04 2.09 1.94 1nylA1 GLU 76 HB3 -0.19 0.24 -0.09 -0.04 1.99 1.90 1nylA1 GLU 76 HG2 -0.58 0.13 -0.10 -0.04 2.34 1.75 1nylA1 GLU 76 HG3 -0.86 -0.17 0.08 -0.04 2.34 1.35 1nylA1 TYR 77 H -0.28 0.54 0.27 -0.55 8.29 8.28 1nylA1 TYR 77 HA -0.11 0.08 0.43 -0.75 4.56 4.21 1nylA1 TYR 77 HB2 -0.25 0.07 0.18 -0.04 3.06 3.03 1nylA1 TYR 77 HB3 -0.22 0.05 0.02 -0.04 2.98 2.78 1nylA1 TYR 77 HD2 -0.53 0.11 -0.08 -0.04 7.15 6.62 1nylA1 TYR 77 HE2 -0.85 -0.01 -0.10 -0.04 6.85 5.85 1nylA1 VAL 78 H -0.19 0.15 0.01 -0.55 8.24 7.66 1nylA1 VAL 78 HA -0.87 0.08 0.37 -0.75 4.13 2.95 1nylA1 VAL 78 HB -0.74 0.08 0.01 -0.04 2.12 1.43 1nylA1 VAL 78 HG13 -0.78 0.02 0.05 -0.04 0.97 0.22 1nylA1 VAL 78 HG23 -0.14 0.00 -0.04 -0.04 0.95 0.73 1nylA1 GLU 79 H -0.07 0.04 -0.35 -0.55 8.60 7.67 1nylA1 GLU 79 HA 0.06 0.10 0.51 -0.75 4.29 4.20 1nylA1 GLU 79 HB2 0.03 0.06 -0.00 -0.04 2.09 2.14 1nylA1 GLU 79 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1nylA1 GLU 79 HG2 -0.05 -0.31 -0.06 -0.04 2.34 1.88 1nylA1 GLU 79 HG3 -0.02 0.25 0.10 -0.04 2.34 2.62 1nylA1 SER 80 H 0.04 0.54 -0.11 -0.55 8.46 8.39 1nylA1 SER 80 HA 0.06 0.05 0.48 -0.75 4.49 4.33 1nylA1 SER 80 HB2 0.15 0.02 0.08 -0.04 3.95 4.16 1nylA1 SER 80 HB3 0.21 0.01 0.28 -0.04 3.93 4.39 1nylA1 ILE 81 H 0.14 0.70 -0.07 -0.55 8.25 8.46 1nylA1 ILE 81 HA 0.16 -0.03 0.55 -0.75 4.18 4.11 1nylA1 ILE 81 HB 0.40 0.08 0.14 -0.04 1.89 2.47 1nylA1 ILE 81 HG12 0.11 -0.14 0.06 -0.04 1.49 1.49 1nylA1 ILE 81 HG13 0.17 0.06 0.09 -0.04 1.21 1.49 1nylA1 ILE 81 HG23 0.22 -0.02 -0.14 -0.04 0.93 0.96 1nylA1 ILE 81 HD13 0.14 0.03 -0.08 -0.04 0.88 0.93 1nylA1 LYS 82 H 0.19 0.48 -0.10 -0.55 8.42 8.43 1nylA1 LYS 82 HA 0.17 0.03 0.39 -0.75 4.32 4.16 1nylA1 LYS 82 HB2 0.21 0.07 0.16 -0.04 1.87 2.26 1nylA1 LYS 82 HB3 0.50 0.00 0.03 -0.04 1.79 2.28 1nylA1 LYS 82 HG2 -0.51 -0.04 0.05 -0.04 1.46 0.93 1nylA1 LYS 82 HG3 0.13 0.25 0.19 -0.04 1.46 1.99 1nylA1 LYS 82 HD2 0.04 -0.08 -0.08 -0.04 1.69 1.53 1nylA1 LYS 82 HD3 0.10 -0.06 -0.04 -0.04 1.68 1.63 1nylA1 LYS 82 HE2 0.42 0.03 0.00 -0.04 2.99 3.40 1nylA1 LYS 82 HE3 0.11 -0.00 0.01 -0.04 2.99 3.07 1nylA1 ASN 83 H 0.17 0.42 -0.28 -0.55 8.53 8.29 1nylA1 ASN 83 HA 0.19 0.06 0.45 -0.75 4.76 4.71 1nylA1 ASN 83 HB2 0.08 0.08 0.18 -0.04 2.88 3.17 1nylA1 ASN 83 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.78 1nylA1 ASN 83 HD21 0.06 -0.01 0.00 -0.04 7.03 7.04 1nylA1 ASN 83 HD22 0.05 0.00 0.00 -0.04 7.74 7.75 1nylA1 ASP 84 H 0.13 0.43 -0.15 -0.55 8.40 8.26 1nylA1 ASP 84 HA 0.11 0.03 0.37 -0.75 4.63 4.38 1nylA1 ASP 84 HB2 0.12 0.11 0.23 -0.04 2.71 3.13 1nylA1 ASP 84 HB3 0.13 -0.06 -0.02 -0.04 2.70 2.71 1nylA1 VAL 85 H 0.23 0.41 -0.39 -0.55 8.24 7.93 1nylA1 VAL 85 HA 0.15 0.00 0.44 -0.75 4.13 3.97 1nylA1 VAL 85 HB 0.38 0.14 0.12 -0.04 2.12 2.71 1nylA1 VAL 85 HG13 -0.10 0.01 -0.22 -0.04 0.97 0.62 1nylA1 VAL 85 HG23 0.21 0.08 -0.01 -0.04 0.95 1.19 1nylA1 GLU 86 H 0.24 0.46 -0.01 -0.55 8.60 8.74 1nylA1 GLU 86 HA -0.05 0.33 0.57 -0.75 4.29 4.38 1nylA1 GLU 86 HB2 0.12 0.02 0.12 -0.04 2.09 2.31 1nylA1 GLU 86 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1nylA1 GLU 86 HG2 -0.16 0.02 0.10 -0.04 2.34 2.26 1nylA1 GLU 86 HG3 0.33 0.36 0.19 -0.04 2.34 3.17 1nylA1 TRP 87 H 0.29 0.48 -0.18 -0.55 7.97 8.01 1nylA1 TRP 87 HA -0.04 0.03 0.36 -0.75 4.62 4.21 1nylA1 TRP 87 HB2 0.00 0.03 0.08 -0.04 3.23 3.31 1nylA1 TRP 87 HB3 0.00 0.12 0.08 -0.04 3.23 3.40 1nylA1 TRP 87 HD1 -0.02 0.01 0.02 -0.04 7.22 7.20 1nylA1 TRP 87 HE1 -0.01 0.04 0.01 -0.04 10.20 10.19 1nylA1 TRP 87 HE3 0.01 0.12 -0.11 -0.04 7.59 7.56 1nylA1 TRP 87 HZ2 0.01 0.17 -0.01 -0.04 7.44 7.57 1nylA1 TRP 87 HZ3 0.02 -0.06 -0.14 -0.04 7.13 6.91 1nylA1 TRP 87 HH2 0.04 0.05 -0.39 -0.04 7.19 6.84 1nylA1 LEU 88 H 0.13 0.26 -0.43 -0.55 8.37 7.79 1nylA1 LEU 88 HA -0.48 -0.04 0.39 -0.75 4.35 3.47 1nylA1 LEU 88 HB2 0.07 0.19 0.08 -0.04 1.64 1.94 1nylA1 LEU 88 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1nylA1 LEU 88 HG 0.30 0.30 0.08 -0.04 1.64 2.28 1nylA1 LEU 88 HD13 0.23 -0.04 -0.06 -0.04 0.93 1.02 1nylA1 LEU 88 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.92 1nylA1 GLY 89 H -0.33 0.33 -0.46 -0.55 8.43 7.42 1nylA1 GLY 89 HA2 -0.35 0.05 0.23 -0.51 4.01 3.44 1nylA1 GLY 89 HA3 -0.63 0.10 0.78 -0.51 4.01 3.75 1nylA1 PHE 90 H -0.44 0.27 0.11 -0.55 8.34 7.72 1nylA1 PHE 90 HA -0.72 0.21 0.87 -0.75 4.62 4.23 1nylA1 PHE 90 HB2 -0.89 0.00 -0.08 -0.04 3.15 2.15 1nylA1 PHE 90 HB3 -0.94 -0.01 -0.07 -0.04 3.06 2.00 1nylA1 PHE 90 HD2 -0.24 0.04 -0.17 -0.04 7.28 6.87 1nylA1 PHE 90 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.08 1nylA1 PHE 90 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.09 1nylA1 HIS 91 H -0.35 0.26 0.12 -0.55 8.41 7.90 1nylA1 HIS 91 HA -0.34 0.10 0.83 -0.75 4.63 4.47 1nylA1 HIS 91 HB2 -0.09 0.03 -0.06 -0.04 3.26 3.10 1nylA1 HIS 91 HB3 -0.29 0.00 0.02 -0.04 3.20 2.90 1nylA1 HIS 91 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 1nylA1 HIS 91 HE1 -0.15 0.01 -0.16 -0.04 7.75 7.41 1nylA1 TRP 92 H -0.42 0.10 0.09 -0.55 7.97 7.18 1nylA1 TRP 92 HA 0.42 0.29 0.76 -0.75 4.62 5.33 1nylA1 TRP 92 HB2 0.20 -0.06 0.01 -0.04 3.23 3.34 1nylA1 TRP 92 HB3 0.41 -0.06 -0.07 -0.04 3.23 3.46 1nylA1 TRP 92 HD1 0.11 0.34 -0.49 -0.04 7.22 7.14 1nylA1 TRP 92 HE1 0.09 -0.04 -0.03 -0.04 10.20 10.18 1nylA1 TRP 92 HE3 0.10 -0.00 -0.07 -0.04 7.59 7.58 1nylA1 TRP 92 HZ2 0.10 -0.03 0.01 -0.04 7.44 7.48 1nylA1 TRP 92 HZ3 0.08 0.13 0.10 -0.04 7.13 7.40 1nylA1 TRP 92 HH2 0.10 -0.03 -0.00 -0.04 7.19 7.21 1nylA1 SER 93 H 0.31 0.66 0.31 -0.55 8.46 9.19 1nylA1 SER 93 HA 0.14 0.04 0.49 -0.75 4.49 4.41 1nylA1 SER 93 HB2 0.06 -0.08 0.07 -0.04 3.95 3.96 1nylA1 SER 93 HB3 0.20 -0.05 -0.13 -0.04 3.93 3.91 1nylA1 GLY 94 H 0.13 0.07 0.16 -0.55 8.43 8.24 1nylA1 GLY 94 HA2 0.14 -0.01 0.33 -0.51 4.01 3.96 1nylA1 GLY 94 HA3 0.16 -0.01 0.38 -0.51 4.01 4.03 1nylA1 ASN 95 H 0.16 0.04 0.14 -0.55 8.53 8.31 1nylA1 ASN 95 HA 0.29 0.12 0.57 -0.75 4.76 4.99 1nylA1 ASN 95 HB2 0.12 0.03 -0.16 -0.04 2.88 2.83 1nylA1 ASN 95 HB3 0.15 -0.03 0.10 -0.04 2.79 2.97 1nylA1 ASN 95 HD21 0.09 0.01 -0.00 -0.04 7.03 7.08 1nylA1 ASN 95 HD22 0.12 0.01 0.01 -0.04 7.74 7.83 1nylA1 VAL 96 H 0.12 0.08 0.13 -0.55 8.24 8.02 1nylA1 VAL 96 HA -0.35 0.15 0.57 -0.75 4.13 3.75 1nylA1 VAL 96 HB -0.01 -0.07 0.20 -0.04 2.12 2.20 1nylA1 VAL 96 HG13 -0.31 0.00 -0.07 -0.04 0.97 0.56 1nylA1 VAL 96 HG23 -0.37 -0.00 0.07 -0.04 0.95 0.60 1nylA1 ARG 97 H -0.14 0.32 0.31 -0.55 8.46 8.40 1nylA1 ARG 97 HA -0.01 0.05 0.47 -0.75 4.34 4.10 1nylA1 ARG 97 HB2 -0.04 -0.08 -0.07 -0.04 1.90 1.66 1nylA1 ARG 97 HB3 0.05 -0.04 -0.00 -0.04 1.80 1.77 1nylA1 ARG 97 HG2 0.01 0.16 0.11 -0.04 1.67 1.91 1nylA1 ARG 97 HG3 0.05 -0.01 -0.06 -0.04 1.67 1.61 1nylA1 ARG 97 HD2 0.09 -0.02 -0.05 -0.04 3.22 3.20 1nylA1 ARG 97 HD3 0.06 -0.07 -0.18 -0.04 3.22 2.99 1nylA1 TYR 98 H -0.01 0.22 0.15 -0.55 8.29 8.10 1nylA1 TYR 98 HA 0.01 0.31 0.94 -0.75 4.56 5.07 1nylA1 TYR 98 HB2 -0.10 0.04 0.08 -0.04 3.06 3.05 1nylA1 TYR 98 HB3 -0.05 -0.18 -0.03 -0.04 2.98 2.68 1nylA1 TYR 98 HD2 0.04 -0.04 -0.08 -0.04 7.15 7.03 1nylA1 TYR 98 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 1nylA1 SER 99 H 0.09 0.51 0.21 -0.55 8.46 8.73 1nylA1 SER 99 HA 0.15 0.13 0.35 -0.75 4.49 4.36 1nylA1 SER 99 HB2 0.08 0.09 0.01 -0.04 3.95 4.08 1nylA1 SER 99 HB3 0.10 0.13 0.10 -0.04 3.93 4.21 1nylA1 SER 100 H -0.09 0.02 -0.38 -0.55 8.46 7.46 1nylA1 SER 100 HA -1.85 0.09 0.29 -0.75 4.49 2.28 1nylA1 SER 100 HB2 -0.13 -0.00 -0.10 -0.04 3.95 3.68 1nylA1 SER 100 HB3 -0.28 0.02 -0.00 -0.04 3.93 3.63 1nylA1 ASP 101 H -0.43 0.68 -0.58 -0.55 8.40 7.52 1nylA1 ASP 101 HA -0.27 0.06 0.46 -0.75 4.63 4.13 1nylA1 ASP 101 HB2 -1.06 0.12 0.16 -0.04 2.71 1.89 1nylA1 ASP 101 HB3 -0.54 -0.00 0.00 -0.04 2.70 2.12 1nylA1 TYR 102 H -0.56 0.37 -0.09 -0.55 8.29 7.46 1nylA1 TYR 102 HA -0.04 0.12 0.55 -0.75 4.56 4.44 1nylA1 TYR 102 HB2 -0.12 0.09 0.05 -0.04 3.06 3.04 1nylA1 TYR 102 HB3 -0.05 -0.05 0.10 -0.04 2.98 2.94 1nylA1 TYR 102 HD2 -0.08 0.00 -0.02 -0.04 7.15 7.02 1nylA1 TYR 102 HE2 -0.06 0.01 -0.15 -0.04 6.85 6.60 1nylA1 PHE 103 H -0.37 0.33 -0.45 -0.55 8.34 7.30 1nylA1 PHE 103 HA -0.18 0.02 0.27 -0.75 4.62 3.98 1nylA1 PHE 103 HB2 -0.08 0.06 0.06 -0.04 3.15 3.15 1nylA1 PHE 103 HB3 -1.12 0.02 -0.02 -0.04 3.06 1.89 1nylA1 PHE 103 HD2 -0.23 -0.02 0.02 -0.04 7.28 7.01 1nylA1 PHE 103 HE2 -0.35 -0.05 -0.02 -0.04 7.38 6.92 1nylA1 PHE 103 HZ -0.04 0.04 -0.02 -0.04 7.32 7.26 1nylA1 ASP 104 H 0.26 0.19 -0.25 -0.55 8.40 8.06 1nylA1 ASP 104 HA 0.51 0.09 0.44 -0.75 4.63 4.91 1nylA1 ASP 104 HB2 0.19 0.00 0.10 -0.04 2.71 2.96 1nylA1 ASP 104 HB3 0.21 0.03 0.00 -0.04 2.70 2.90 1nylA1 GLN 105 H 0.17 0.16 -0.07 -0.55 8.47 8.18 1nylA1 GLN 105 HA 0.00 0.04 0.42 -0.75 4.36 4.07 1nylA1 GLN 105 HB2 0.15 0.03 0.15 -0.04 2.15 2.43 1nylA1 GLN 105 HB3 0.16 0.05 -0.03 -0.04 2.02 2.15 1nylA1 GLN 105 HG2 0.04 -0.05 0.03 -0.04 2.40 2.37 1nylA1 GLN 105 HG3 0.08 0.05 0.03 -0.04 2.39 2.50 1nylA1 GLN 105 HE21 -0.06 0.06 0.02 -0.04 6.97 6.95 1nylA1 GLN 105 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 1nylA1 LEU 106 H 0.19 0.57 -0.21 -0.55 8.37 8.38 1nylA1 LEU 106 HA 0.15 0.05 0.31 -0.75 4.35 4.10 1nylA1 LEU 106 HB2 0.24 0.06 0.04 -0.04 1.64 1.94 1nylA1 LEU 106 HB3 0.43 -0.01 -0.10 -0.04 1.64 1.92 1nylA1 LEU 106 HG -0.03 -0.01 -0.07 -0.04 1.64 1.50 1nylA1 LEU 106 HD13 0.13 -0.02 -0.26 -0.04 0.93 0.74 1nylA1 LEU 106 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.44 1nylA1 HIS 107 H 0.32 0.59 -0.14 -0.55 8.41 8.63 1nylA1 HIS 107 HA 0.17 -0.02 0.32 -0.75 4.63 4.35 1nylA1 HIS 107 HB2 0.07 -0.02 0.11 -0.04 3.26 3.38 1nylA1 HIS 107 HB3 0.29 0.16 0.23 -0.04 3.20 3.84 1nylA1 HIS 107 HD2 0.24 0.00 -0.05 -0.04 6.97 7.12 1nylA1 HIS 107 HE1 -0.08 -0.00 -0.08 -0.04 7.75 7.54 1nylA1 ALA 108 H 0.11 0.54 -0.14 -0.55 8.40 8.37 1nylA1 ALA 108 HA -0.19 0.01 0.49 -0.75 4.34 3.90 1nylA1 ALA 108 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1nylA1 TYR 109 H 0.05 0.83 0.03 -0.55 8.29 8.65 1nylA1 TYR 109 HA 0.00 -0.02 0.44 -0.75 4.56 4.22 1nylA1 TYR 109 HB2 0.04 0.15 0.16 -0.04 3.06 3.37 1nylA1 TYR 109 HB3 0.06 -0.03 -0.02 -0.04 2.98 2.95 1nylA1 TYR 109 HD2 -0.06 -0.06 -0.02 -0.04 7.15 6.97 1nylA1 TYR 109 HE2 -0.08 -0.00 -0.01 -0.04 6.85 6.72 1nylA1 ALA 110 H 0.23 0.43 -0.51 -0.55 8.40 8.01 1nylA1 ALA 110 HA 0.06 0.03 0.38 -0.75 4.34 4.06 1nylA1 ALA 110 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.22 1nylA1 ILE 111 H -0.09 0.40 -0.13 -0.55 8.25 7.88 1nylA1 ILE 111 HA -0.13 -0.02 0.40 -0.75 4.18 3.67 1nylA1 ILE 111 HB -0.11 0.16 0.27 -0.04 1.89 2.16 1nylA1 ILE 111 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1nylA1 ILE 111 HG13 0.03 0.00 0.02 -0.04 1.21 1.23 1nylA1 ILE 111 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1nylA1 ILE 111 HD13 -0.17 -0.00 -0.03 -0.04 0.88 0.64 1nylA1 GLU 112 H -0.02 0.60 -0.10 -0.55 8.60 8.54 1nylA1 GLU 112 HA -0.01 -0.04 0.36 -0.75 4.29 3.84 1nylA1 GLU 112 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1nylA1 GLU 112 HB3 0.10 0.24 0.17 -0.04 1.99 2.46 1nylA1 GLU 112 HG2 0.01 0.10 -0.17 -0.04 2.34 2.24 1nylA1 GLU 112 HG3 0.01 -0.06 0.05 -0.04 2.34 2.29 1nylA1 LEU 113 H 0.02 0.42 -0.27 -0.55 8.37 7.99 1nylA1 LEU 113 HA -0.02 0.07 0.35 -0.75 4.35 3.99 1nylA1 LEU 113 HB2 -0.01 0.10 0.04 -0.04 1.64 1.73 1nylA1 LEU 113 HB3 0.06 -0.00 -0.18 -0.04 1.64 1.48 1nylA1 LEU 113 HG 0.03 0.12 0.03 -0.04 1.64 1.78 1nylA1 LEU 113 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 1nylA1 LEU 113 HD23 -0.23 0.02 -0.08 -0.04 0.89 0.56 1nylA1 ILE 114 H -0.08 0.46 -0.31 -0.55 8.25 7.78 1nylA1 ILE 114 HA -0.03 0.06 0.40 -0.75 4.18 3.85 1nylA1 ILE 114 HB -0.08 0.18 0.19 -0.04 1.89 2.13 1nylA1 ILE 114 HG12 -0.19 -0.03 -0.21 -0.04 1.49 1.02 1nylA1 ILE 114 HG13 -0.28 0.22 -0.07 -0.04 1.21 1.04 1nylA1 ILE 114 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1nylA1 ILE 114 HD13 -0.42 -0.05 -0.19 -0.04 0.88 0.18 1nylA1 ASN 115 H -0.02 0.59 -0.08 -0.55 8.53 8.47 1nylA1 ASN 115 HA 0.00 -0.03 0.54 -0.75 4.76 4.51 1nylA1 ASN 115 HB2 -0.01 0.18 0.19 -0.04 2.88 3.19 1nylA1 ASN 115 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 1nylA1 ASN 115 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.92 1nylA1 ASN 115 HD22 0.00 -0.02 0.06 -0.04 7.74 7.73 1nylA1 LYS 116 H -0.01 0.45 -0.18 -0.55 8.42 8.12 1nylA1 LYS 116 HA -0.00 0.06 0.58 -0.75 4.32 4.20 1nylA1 LYS 116 HB2 -0.01 0.04 0.11 -0.04 1.87 1.96 1nylA1 LYS 116 HB3 -0.02 -0.03 0.18 -0.04 1.79 1.89 1nylA1 LYS 116 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.32 1nylA1 LYS 116 HG3 -0.02 0.19 0.05 -0.04 1.46 1.65 1nylA1 LYS 116 HD2 -0.08 0.06 0.03 -0.04 1.69 1.66 1nylA1 LYS 116 HD3 -0.06 -0.04 0.05 -0.04 1.68 1.59 1nylA1 LYS 116 HE2 -0.03 -0.11 -0.01 -0.04 2.99 2.79 1nylA1 LYS 116 HE3 -0.03 -0.10 -0.01 -0.04 2.99 2.80 1nylA1 GLY 117 H 0.02 0.31 -0.69 -0.55 8.43 7.52 1nylA1 GLY 117 HA2 0.04 0.04 0.35 -0.51 4.01 3.94 1nylA1 GLY 117 HA3 0.04 -0.01 0.42 -0.51 4.01 3.95 1nylA1 LEU 118 H 0.06 0.54 -0.19 -0.55 8.37 8.23 1nylA1 LEU 118 HA 0.19 0.21 0.88 -0.75 4.35 4.88 1nylA1 LEU 118 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 1nylA1 LEU 118 HB3 0.28 -0.08 0.20 -0.04 1.64 2.00 1nylA1 LEU 118 HG 0.04 0.22 -0.20 -0.04 1.64 1.66 1nylA1 LEU 118 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.78 1nylA1 LEU 118 HD23 0.18 0.00 0.03 -0.04 0.89 1.06 1nylA1 ALA 119 H 0.10 0.29 -0.15 -0.55 8.40 8.10 1nylA1 ALA 119 HA 0.05 0.10 0.58 -0.75 4.34 4.32 1nylA1 ALA 119 HB3 -0.07 -0.00 -0.24 -0.04 1.41 1.06 1nylA1 TYR 120 H -0.31 0.69 0.23 -0.55 8.29 8.35 1nylA1 TYR 120 HA -0.06 0.11 0.72 -0.75 4.56 4.58 1nylA1 TYR 120 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.07 1nylA1 TYR 120 HB3 -0.01 0.16 -0.18 -0.04 2.98 2.90 1nylA1 TYR 120 HD2 -0.01 0.11 -0.43 -0.04 7.15 6.78 1nylA1 TYR 120 HE2 -0.02 -0.06 -0.23 -0.04 6.85 6.50 1nylA1 VAL 121 H 0.09 0.14 0.15 -0.55 8.24 8.07 1nylA1 VAL 121 HA -0.11 0.19 0.82 -0.75 4.13 4.27 1nylA1 VAL 121 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 1nylA1 VAL 121 HG13 -0.10 -0.00 -0.23 -0.04 0.97 0.59 1nylA1 VAL 121 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.78 1nylA1 ASP 122 H -0.16 0.94 0.46 -0.55 8.40 9.09 1nylA1 ASP 122 HA -0.07 0.09 0.89 -0.75 4.63 4.78 1nylA1 ASP 122 HB2 0.00 0.06 -0.11 -0.04 2.71 2.62 1nylA1 ASP 122 HB3 -0.12 0.05 0.08 -0.04 2.70 2.68 1nylA1 GLU 123 H -0.74 0.09 0.11 -0.55 8.60 7.52 1nylA1 GLU 123 HA -0.30 0.38 0.92 -0.75 4.29 4.54 1nylA1 GLU 123 HB2 -1.07 -0.08 0.08 -0.04 2.09 0.98 1nylA1 GLU 123 HB3 -0.24 0.04 0.22 -0.04 1.99 1.97 1nylA1 GLU 123 HG2 -0.53 0.22 0.04 -0.04 2.34 2.03 1nylA1 GLU 123 HG3 -0.52 -0.11 -0.31 -0.04 2.34 1.36 1nylA1 LEU 124 H -0.04 0.00 -0.14 -0.55 8.37 7.65 1nylA1 LEU 124 HA 0.08 0.07 0.58 -0.75 4.35 4.32 1nylA1 LEU 124 HB2 0.04 -0.09 0.09 -0.04 1.64 1.63 1nylA1 LEU 124 HB3 -0.04 0.05 -0.07 -0.04 1.64 1.53 1nylA1 LEU 124 HG -0.10 -0.05 0.01 -0.04 1.64 1.45 1nylA1 LEU 124 HD13 -0.15 0.00 0.04 -0.04 0.93 0.78 1nylA1 LEU 124 HD23 -0.65 0.01 -0.12 -0.04 0.89 0.08 1nylA1 THR 125 H 0.03 0.06 0.17 -0.55 8.28 8.00 1nylA1 THR 125 HA -0.00 0.39 0.43 -0.75 4.39 4.45 1nylA1 THR 125 HB 0.02 0.08 0.14 -0.04 4.32 4.52 1nylA1 THR 125 HG23 0.03 0.04 0.09 -0.04 1.22 1.35 1nylA1 PRO 126 HA -0.00 0.10 0.36 -0.51 4.44 4.38 1nylA1 PRO 126 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 1nylA1 PRO 126 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1nylA1 PRO 126 HG2 -0.00 0.04 0.13 -0.04 2.03 2.15 1nylA1 PRO 126 HG3 -0.01 0.08 0.13 -0.04 2.03 2.19 1nylA1 PRO 126 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1nylA1 PRO 126 HD3 -0.01 0.46 0.30 -0.04 3.65 4.36 1nylA1 GLU 127 H 0.02 0.05 -0.47 -0.55 8.60 7.66 1nylA1 GLU 127 HA 0.03 0.15 0.50 -0.75 4.29 4.21 1nylA1 GLU 127 HB2 0.04 -0.03 0.01 -0.04 2.09 2.06 1nylA1 GLU 127 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1nylA1 GLU 127 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1nylA1 GLU 127 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 1nylA1 GLN 128 H 0.05 0.10 -0.12 -0.55 8.47 7.95 1nylA1 GLN 128 HA 0.15 0.08 0.47 -0.75 4.36 4.30 1nylA1 GLN 128 HB2 0.04 0.07 0.17 -0.04 2.15 2.40 1nylA1 GLN 128 HB3 0.09 0.03 -0.02 -0.04 2.02 2.07 1nylA1 GLN 128 HG2 0.17 0.06 0.06 -0.04 2.40 2.65 1nylA1 GLN 128 HG3 0.08 -0.04 0.07 -0.04 2.39 2.47 1nylA1 GLN 128 HE21 0.07 0.05 0.07 -0.04 6.97 7.11 1nylA1 GLN 128 HE22 0.15 0.05 0.04 -0.04 7.69 7.88 1nylA1 ILE 129 H 0.03 0.68 -0.12 -0.55 8.25 8.28 1nylA1 ILE 129 HA 0.03 0.01 0.23 -0.75 4.18 3.70 1nylA1 ILE 129 HB 0.00 0.05 -0.03 -0.04 1.89 1.87 1nylA1 ILE 129 HG12 0.01 -0.15 0.08 -0.04 1.49 1.38 1nylA1 ILE 129 HG13 0.02 0.16 -0.20 -0.04 1.21 1.14 1nylA1 ILE 129 HG23 -0.02 0.04 -0.23 -0.04 0.93 0.68 1nylA1 ILE 129 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1nylA1 ARG 130 H 0.05 0.22 -0.65 -0.55 8.46 7.53 1nylA1 ARG 130 HA 0.03 0.03 0.33 -0.75 4.34 3.98 1nylA1 ARG 130 HB2 0.03 0.10 0.24 -0.04 1.90 2.22 1nylA1 ARG 130 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 1nylA1 ARG 130 HG2 0.02 -0.00 0.07 -0.04 1.67 1.71 1nylA1 ARG 130 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 1nylA1 ARG 130 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 1nylA1 ARG 130 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1nylA1 GLU 131 H 0.09 0.33 -0.18 -0.55 8.60 8.29 1nylA1 GLU 131 HA 0.03 0.09 0.61 -0.75 4.29 4.26 1nylA1 GLU 131 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1nylA1 GLU 131 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 1nylA1 GLU 131 HG2 0.13 -0.01 0.30 -0.04 2.34 2.71 1nylA1 GLU 131 HG3 0.21 0.01 0.21 -0.04 2.34 2.73 1nylA1 TYR 132 H 0.30 0.73 0.10 -0.55 8.29 8.87 1nylA1 TYR 132 HA 0.00 -0.01 0.35 -0.75 4.56 4.15 1nylA1 TYR 132 HB2 0.02 0.04 0.00 -0.04 3.06 3.08 1nylA1 TYR 132 HB3 0.02 0.12 -0.06 -0.04 2.98 3.02 1nylA1 TYR 132 HD2 0.01 0.07 -0.19 -0.04 7.15 7.00 1nylA1 TYR 132 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.78 1nylA1 ARG 133 H 0.10 0.29 -0.68 -0.55 8.46 7.62 1nylA1 ARG 133 HA 0.06 -0.01 0.44 -0.75 4.34 4.08 1nylA1 ARG 133 HB2 0.04 0.06 0.08 -0.04 1.90 2.05 1nylA1 ARG 133 HB3 0.03 0.12 0.02 -0.04 1.80 1.93 1nylA1 ARG 133 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1nylA1 ARG 133 HG3 0.02 0.01 0.11 -0.04 1.67 1.77 1nylA1 ARG 133 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.09 1nylA1 ARG 133 HD3 0.01 0.10 0.04 -0.04 3.22 3.32 1nylA1 GLY 134 H 0.02 0.43 -0.34 -0.55 8.43 7.99 1nylA1 GLY 134 HA2 -0.01 -0.08 0.26 -0.51 4.01 3.67 1nylA1 GLY 134 HA3 -0.01 0.25 0.17 -0.51 4.01 3.91 1nylA1 THR 135 H -0.01 1.04 0.26 -0.55 8.28 9.02 1nylA1 THR 135 HA -0.01 0.15 0.58 -0.75 4.39 4.36 1nylA1 THR 135 HB -0.02 -0.21 0.19 -0.04 4.32 4.24 1nylA1 THR 135 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 1nylA1 LEU 136 H -0.02 0.10 0.13 -0.55 8.37 8.03 1nylA1 LEU 136 HA -0.04 0.13 0.35 -0.75 4.35 4.04 1nylA1 LEU 136 HB2 -0.03 -0.07 0.08 -0.04 1.64 1.58 1nylA1 LEU 136 HB3 -0.04 0.04 0.06 -0.04 1.64 1.67 1nylA1 LEU 136 HG -0.02 -0.04 0.09 -0.04 1.64 1.62 1nylA1 LEU 136 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 1nylA1 LEU 136 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1nylA1 THR 137 H -0.02 -0.13 -0.48 -0.55 8.28 7.09 1nylA1 THR 137 HA -0.03 0.19 0.77 -0.75 4.39 4.57 1nylA1 THR 137 HB -0.02 0.03 -0.01 -0.04 4.32 4.28 1nylA1 THR 137 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.08 1nylA1 GLN 138 H -0.02 -0.04 0.03 -0.55 8.47 7.89 1nylA1 GLN 138 HA -0.02 0.11 0.55 -0.75 4.36 4.25 1nylA1 GLN 138 HB2 -0.02 -0.13 0.13 -0.04 2.15 2.09 1nylA1 GLN 138 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 1nylA1 GLN 138 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.37 1nylA1 GLN 138 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.26 1nylA1 GLN 138 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.81 1nylA1 GLN 138 HE22 -0.04 -0.09 -0.02 -0.04 7.69 7.50 1nylA1 PRO 139 HA -0.02 0.14 0.41 -0.51 4.44 4.46 1nylA1 PRO 139 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1nylA1 PRO 139 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 1nylA1 PRO 139 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.01 1nylA1 PRO 139 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 1nylA1 PRO 139 HD2 -0.02 0.00 0.20 -0.04 3.68 3.82 1nylA1 PRO 139 HD3 -0.02 0.21 0.33 -0.04 3.65 4.13 1nylA1 GLY 140 H -0.00 0.22 0.18 -0.55 8.43 8.28 1nylA1 GLY 140 HA2 0.01 0.15 0.53 -0.51 4.01 4.20 1nylA1 GLY 140 HA3 0.03 0.11 0.27 -0.51 4.01 3.90 1nylA1 LYS 141 H 0.10 0.85 0.31 -0.55 8.42 9.12 1nylA1 LYS 141 HA 0.05 0.12 0.89 -0.75 4.32 4.62 1nylA1 LYS 141 HB2 0.15 -0.04 0.03 -0.04 1.87 1.97 1nylA1 LYS 141 HB3 0.12 -0.02 0.04 -0.04 1.79 1.89 1nylA1 LYS 141 HG2 -0.04 0.02 -0.13 -0.04 1.46 1.27 1nylA1 LYS 141 HG3 -0.07 0.08 -0.31 -0.04 1.46 1.11 1nylA1 LYS 141 HD2 -0.17 -0.04 -0.04 -0.04 1.69 1.41 1nylA1 LYS 141 HD3 -0.17 -0.01 -0.07 -0.04 1.68 1.38 1nylA1 LYS 141 HE2 -0.47 0.07 -0.05 -0.04 2.99 2.51 1nylA1 LYS 141 HE3 -1.26 -0.02 -0.04 -0.04 2.99 1.63 1nylA1 ASN 142 H 0.08 0.11 0.09 -0.55 8.53 8.26 1nylA1 ASN 142 HA 0.05 0.08 0.51 -0.75 4.76 4.64 1nylA1 ASN 142 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1nylA1 ASN 142 HB3 -0.05 0.02 0.03 -0.04 2.79 2.75 1nylA1 ASN 142 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1nylA1 ASN 142 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.67 1nylA1 SER 143 H -0.01 0.12 0.13 -0.55 8.46 8.15 1nylA1 SER 143 HA -0.35 0.17 0.44 -0.75 4.49 3.99 1nylA1 SER 143 HB2 -0.02 0.12 0.08 -0.04 3.95 4.08 1nylA1 SER 143 HB3 0.06 0.03 0.08 -0.04 3.93 4.06 1nylA1 PRO 144 HA -0.12 0.15 0.46 -0.51 4.44 4.43 1nylA1 PRO 144 HB2 -0.30 0.04 0.08 -0.04 2.28 2.05 1nylA1 PRO 144 HB3 -0.13 0.07 0.11 -0.04 2.02 2.03 1nylA1 PRO 144 HG2 -0.85 0.01 -0.04 -0.04 2.03 1.12 1nylA1 PRO 144 HG3 -0.29 0.06 0.05 -0.04 2.03 1.81 1nylA1 PRO 144 HD2 -0.23 0.01 0.21 -0.04 3.68 3.62 1nylA1 PRO 144 HD3 -0.24 0.21 0.18 -0.04 3.65 3.75 1nylA1 TYR 145 H -0.01 -0.04 -0.61 -0.55 8.29 7.08 1nylA1 TYR 145 HA -0.05 0.21 0.71 -0.75 4.56 4.67 1nylA1 TYR 145 HB2 0.03 -0.05 0.00 -0.04 3.06 3.00 1nylA1 TYR 145 HB3 0.03 0.14 0.16 -0.04 2.98 3.27 1nylA1 TYR 145 HD2 -0.02 0.00 -0.00 -0.04 7.15 7.09 1nylA1 TYR 145 HE2 -0.01 0.05 -0.16 -0.04 6.85 6.69 1nylA1 ARG 146 H -0.15 0.43 -0.34 -0.55 8.46 7.85 1nylA1 ARG 146 HA -1.35 0.07 0.30 -0.75 4.34 2.60 1nylA1 ARG 146 HB2 -0.27 -0.14 0.12 -0.04 1.90 1.58 1nylA1 ARG 146 HB3 -0.21 0.05 0.01 -0.04 1.80 1.61 1nylA1 ARG 146 HG2 -0.26 0.07 -0.18 -0.04 1.67 1.27 1nylA1 ARG 146 HG3 -0.66 0.01 -0.01 -0.04 1.67 0.98 1nylA1 ARG 146 HD2 -0.07 -0.17 0.05 -0.04 3.22 3.00 1nylA1 ARG 146 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 1nylA1 ASP 147 H -0.13 0.10 -0.29 -0.55 8.40 7.53 1nylA1 ASP 147 HA -0.10 0.29 0.71 -0.75 4.63 4.78 1nylA1 ASP 147 HB2 -0.07 -0.05 0.03 -0.04 2.71 2.58 1nylA1 ASP 147 HB3 -0.04 -0.03 0.10 -0.04 2.70 2.68 1nylA1 ARG 148 H -0.08 0.31 -0.56 -0.55 8.46 7.58 1nylA1 ARG 148 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 1nylA1 ARG 148 HB2 0.06 0.13 0.11 -0.04 1.90 2.16 1nylA1 ARG 148 HB3 0.06 -0.13 0.07 -0.04 1.80 1.76 1nylA1 ARG 148 HG2 0.07 -0.05 0.03 -0.04 1.67 1.69 1nylA1 ARG 148 HG3 0.12 0.19 0.08 -0.04 1.67 2.02 1nylA1 ARG 148 HD2 0.09 -0.11 0.02 -0.04 3.22 3.18 1nylA1 ARG 148 HD3 0.16 -0.03 0.03 -0.04 3.22 3.33 1nylA1 SER 149 H 0.03 0.02 0.20 -0.55 8.46 8.16 1nylA1 SER 149 HA 0.02 0.20 0.47 -0.75 4.49 4.43 1nylA1 SER 149 HB2 0.02 -0.11 0.15 -0.04 3.95 3.97 1nylA1 SER 149 HB3 0.02 0.14 0.19 -0.04 3.93 4.24 1nylA1 VAL 150 H 0.02 0.19 0.23 -0.55 8.24 8.13 1nylA1 VAL 150 HA 0.03 0.27 0.53 -0.75 4.13 4.20 1nylA1 VAL 150 HB 0.02 -0.11 0.20 -0.04 2.12 2.19 1nylA1 VAL 150 HG13 0.01 0.02 -0.10 -0.04 0.97 0.87 1nylA1 VAL 150 HG23 0.02 0.09 0.17 -0.04 0.95 1.18 1nylA1 GLU 151 H 0.02 0.05 -0.11 -0.55 8.60 8.01 1nylA1 GLU 151 HA 0.03 0.16 0.49 -0.75 4.29 4.22 1nylA1 GLU 151 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 1nylA1 GLU 151 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1nylA1 GLU 151 HG2 0.01 0.06 0.02 -0.04 2.34 2.40 1nylA1 GLU 151 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 1nylA1 GLU 152 H 0.04 0.07 -0.22 -0.55 8.60 7.94 1nylA1 GLU 152 HA 0.05 0.09 0.49 -0.75 4.29 4.17 1nylA1 GLU 152 HB2 0.04 -0.06 0.14 -0.04 2.09 2.18 1nylA1 GLU 152 HB3 0.06 0.08 0.11 -0.04 1.99 2.19 1nylA1 GLU 152 HG2 0.07 0.01 -0.05 -0.04 2.34 2.33 1nylA1 GLU 152 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 1nylA1 ASN 153 H 0.05 0.53 -0.11 -0.55 8.53 8.45 1nylA1 ASN 153 HA 0.07 -0.05 0.34 -0.75 4.76 4.37 1nylA1 ASN 153 HB2 0.04 0.19 0.15 -0.04 2.88 3.23 1nylA1 ASN 153 HB3 0.02 -0.00 -0.03 -0.04 2.79 2.73 1nylA1 ASN 153 HD21 0.13 0.01 0.04 -0.04 7.03 7.18 1nylA1 ASN 153 HD22 0.07 0.14 0.06 -0.04 7.74 7.97 1nylA1 LEU 154 H 0.04 0.50 -0.24 -0.55 8.37 8.14 1nylA1 LEU 154 HA 0.08 0.02 0.34 -0.75 4.35 4.04 1nylA1 LEU 154 HB2 0.03 0.30 0.19 -0.04 1.64 2.12 1nylA1 LEU 154 HB3 0.04 0.01 0.06 -0.04 1.64 1.72 1nylA1 LEU 154 HG 0.06 -0.05 -0.01 -0.04 1.64 1.60 1nylA1 LEU 154 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1nylA1 LEU 154 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1nylA1 ALA 155 H 0.06 0.46 -0.33 -0.55 8.40 8.04 1nylA1 ALA 155 HA 0.06 0.00 0.42 -0.75 4.34 4.06 1nylA1 ALA 155 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1nylA1 LEU 156 H 0.10 0.89 0.09 -0.55 8.37 8.90 1nylA1 LEU 156 HA 0.17 -0.00 0.42 -0.75 4.35 4.18 1nylA1 LEU 156 HB2 0.12 0.06 0.07 -0.04 1.64 1.85 1nylA1 LEU 156 HB3 0.19 -0.05 -0.04 -0.04 1.64 1.69 1nylA1 LEU 156 HG 0.14 -0.01 -0.05 -0.04 1.64 1.68 1nylA1 LEU 156 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 1nylA1 LEU 156 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1nylA1 PHE 157 H 0.23 0.64 -0.40 -0.55 8.34 8.26 1nylA1 PHE 157 HA 0.02 -0.01 0.44 -0.75 4.62 4.32 1nylA1 PHE 157 HB2 -0.02 0.05 -0.02 -0.04 3.15 3.12 1nylA1 PHE 157 HB3 0.00 0.15 0.03 -0.04 3.06 3.20 1nylA1 PHE 157 HD2 -0.05 0.00 -0.11 -0.04 7.28 7.09 1nylA1 PHE 157 HE2 -0.21 0.02 -0.08 -0.04 7.38 7.06 1nylA1 PHE 157 HZ -1.08 -0.00 -0.11 -0.04 7.32 6.08 1nylA1 GLU 158 H 0.10 0.45 -0.10 -0.55 8.60 8.51 1nylA1 GLU 158 HA -0.09 0.05 0.51 -0.75 4.29 4.00 1nylA1 GLU 158 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 1nylA1 GLU 158 HB3 0.03 0.12 0.14 -0.04 1.99 2.23 1nylA1 GLU 158 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.25 1nylA1 GLU 158 HG3 -0.03 -0.02 -0.22 -0.04 2.34 2.03 1nylA1 LYS 159 H 0.04 0.50 -0.18 -0.55 8.42 8.23 1nylA1 LYS 159 HA -0.05 0.04 0.37 -0.75 4.32 3.93 1nylA1 LYS 159 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 1nylA1 LYS 159 HB3 0.09 0.15 0.10 -0.04 1.79 2.08 1nylA1 LYS 159 HG2 -0.35 -0.09 -0.32 -0.04 1.46 0.66 1nylA1 LYS 159 HG3 -0.20 -0.02 -0.03 -0.04 1.46 1.16 1nylA1 LYS 159 HD2 -0.29 -0.01 -0.06 -0.04 1.69 1.28 1nylA1 LYS 159 HD3 -0.48 0.01 -0.07 -0.04 1.68 1.09 1nylA1 LYS 159 HE2 -2.23 -0.03 -0.34 -0.04 2.99 0.35 1nylA1 LYS 159 HE3 -0.59 0.07 -0.13 -0.04 2.99 2.30 1nylA1 MET 160 H 0.13 0.50 -0.29 -0.55 8.47 8.27 1nylA1 MET 160 HA 0.19 -0.06 0.22 -0.75 4.52 4.12 1nylA1 MET 160 HB2 -0.12 0.18 0.09 -0.04 2.15 2.26 1nylA1 MET 160 HB3 -0.03 -0.04 -0.16 -0.04 2.03 1.76 1nylA1 MET 160 HG2 0.10 -0.06 -0.13 -0.04 2.63 2.51 1nylA1 MET 160 HG3 0.23 0.33 0.03 -0.04 2.56 3.10 1nylA1 MET 160 HE3 0.03 0.04 -0.41 -0.04 2.10 1.73 1nylA1 ARG 161 H -0.25 0.57 -0.18 -0.55 8.46 8.06 1nylA1 ARG 161 HA -0.15 -0.08 0.33 -0.75 4.34 3.69 1nylA1 ARG 161 HB2 -0.43 0.03 0.12 -0.04 1.90 1.58 1nylA1 ARG 161 HB3 -0.22 0.07 0.09 -0.04 1.80 1.71 1nylA1 ARG 161 HG2 -0.26 0.03 0.06 -0.04 1.67 1.46 1nylA1 ARG 161 HG3 -0.19 -0.08 0.06 -0.04 1.67 1.42 1nylA1 ARG 161 HD2 -0.51 -0.03 -0.01 -0.04 3.22 2.62 1nylA1 ARG 161 HD3 -0.36 -0.01 -0.02 -0.04 3.22 2.79 1nylA1 ALA 162 H -0.08 0.54 -0.40 -0.55 8.40 7.91 1nylA1 ALA 162 HA -0.08 0.07 0.58 -0.75 4.34 4.15 1nylA1 ALA 162 HB3 -0.05 -0.04 0.11 -0.04 1.41 1.39 1nylA1 GLY 163 H 0.00 0.48 -0.43 -0.55 8.43 7.94 1nylA1 GLY 163 HA2 0.19 0.04 0.30 -0.51 4.01 4.03 1nylA1 GLY 163 HA3 0.20 0.08 0.54 -0.51 4.01 4.32 1nylA1 GLY 164 H 0.00 0.45 -0.14 -0.55 8.43 8.20 1nylA1 GLY 164 HA2 -0.03 0.07 0.33 -0.51 4.01 3.87 1nylA1 GLY 164 HA3 -0.14 -0.05 0.21 -0.51 4.01 3.53 1nylA1 PHE 165 H 0.19 0.14 -0.48 -0.55 8.34 7.63 1nylA1 PHE 165 HA 0.06 0.16 0.91 -0.75 4.62 4.99 1nylA1 PHE 165 HB2 0.00 -0.04 -0.08 -0.04 3.15 2.99 1nylA1 PHE 165 HB3 0.01 0.08 -0.17 -0.04 3.06 2.94 1nylA1 PHE 165 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.11 1nylA1 PHE 165 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1nylA1 PHE 165 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.16 1nylA1 GLU 166 H 0.30 0.10 0.10 -0.55 8.60 8.55 1nylA1 GLU 166 HA 0.43 0.12 0.50 -0.75 4.29 4.58 1nylA1 GLU 166 HB2 0.16 -0.03 0.09 -0.04 2.09 2.27 1nylA1 GLU 166 HB3 0.15 0.06 0.02 -0.04 1.99 2.18 1nylA1 GLU 166 HG2 0.11 0.01 0.05 -0.04 2.34 2.47 1nylA1 GLU 166 HG3 0.12 0.04 0.00 -0.04 2.34 2.47 1nylA1 GLU 167 H 0.30 0.13 0.16 -0.55 8.60 8.64 1nylA1 GLU 167 HA -0.02 0.04 0.46 -0.75 4.29 4.00 1nylA1 GLU 167 HB2 0.13 -0.02 0.18 -0.04 2.09 2.34 1nylA1 GLU 167 HB3 0.04 0.06 0.04 -0.04 1.99 2.09 1nylA1 GLU 167 HG2 -0.11 0.16 -0.20 -0.04 2.34 2.14 1nylA1 GLU 167 HG3 0.04 0.01 0.07 -0.04 2.34 2.41 1nylA1 GLY 168 H -0.02 0.17 0.27 -0.55 8.43 8.30 1nylA1 GLY 168 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 1nylA1 GLY 168 HA3 0.00 0.12 0.61 -0.51 4.01 4.23 1nylA1 LYS 169 H 0.01 0.43 -0.49 -0.55 8.42 7.81 1nylA1 LYS 169 HA -0.04 0.07 0.42 -0.75 4.32 4.02 1nylA1 LYS 169 HB2 0.09 0.13 0.03 -0.04 1.87 2.08 1nylA1 LYS 169 HB3 0.07 -0.04 0.08 -0.04 1.79 1.86 1nylA1 LYS 169 HG2 0.09 0.07 -0.27 -0.04 1.46 1.31 1nylA1 LYS 169 HG3 0.14 -0.10 0.01 -0.04 1.46 1.47 1nylA1 LYS 169 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 1nylA1 LYS 169 HD3 0.03 0.02 -0.12 -0.04 1.68 1.57 1nylA1 LYS 169 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1nylA1 LYS 169 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 1nylA1 ALA 170 H -0.16 0.07 -0.19 -0.55 8.40 7.57 1nylA1 ALA 170 HA -0.34 0.37 0.61 -0.75 4.34 4.23 1nylA1 ALA 170 HB3 -0.91 0.00 -0.12 -0.04 1.41 0.33 1nylA1 CYS 171 H -0.19 0.56 0.36 -0.55 8.50 8.68 1nylA1 CYS 171 HA -0.02 0.12 0.63 -0.75 4.58 4.55 1nylA1 CYS 171 HB2 -0.04 0.20 0.24 -0.04 2.97 3.33 1nylA1 CYS 171 HB3 -0.06 -0.03 -0.05 -0.04 2.97 2.79 1nylA1 LEU 172 H 0.03 0.38 0.28 -0.55 8.37 8.51 1nylA1 LEU 172 HA -0.19 0.26 1.03 -0.75 4.35 4.69 1nylA1 LEU 172 HB2 -0.02 -0.00 -0.08 -0.04 1.64 1.50 1nylA1 LEU 172 HB3 -0.03 -0.10 0.12 -0.04 1.64 1.58 1nylA1 LEU 172 HG -0.33 0.06 -0.34 -0.04 1.64 1.00 1nylA1 LEU 172 HD13 -0.30 0.05 -0.51 -0.04 0.93 0.12 1nylA1 LEU 172 HD23 -1.12 0.01 -0.19 -0.04 0.89 -0.45 1nylA1 ARG 173 H -0.53 0.82 0.33 -0.55 8.46 8.53 1nylA1 ARG 173 HA -0.24 0.03 0.97 -0.75 4.34 4.35 1nylA1 ARG 173 HB2 -0.96 -0.03 -0.09 -0.04 1.90 0.78 1nylA1 ARG 173 HB3 -0.30 0.21 -0.22 -0.04 1.80 1.45 1nylA1 ARG 173 HG2 -0.20 -0.12 -0.28 -0.04 1.67 1.02 1nylA1 ARG 173 HG3 -0.31 -0.07 -0.15 -0.04 1.67 1.10 1nylA1 ARG 173 HD2 -0.12 0.37 -0.06 -0.04 3.22 3.37 1nylA1 ARG 173 HD3 -0.09 -0.07 -0.06 -0.04 3.22 2.96 1nylA1 ALA 174 H -0.20 0.64 0.07 -0.55 8.40 8.36 1nylA1 ALA 174 HA -0.04 0.16 0.60 -0.75 4.34 4.31 1nylA1 ALA 174 HB3 -0.36 0.00 0.04 -0.04 1.41 1.05 1nylA1 LYS 175 H 0.13 0.55 -0.05 -0.55 8.42 8.50 1nylA1 LYS 175 HA 0.18 0.03 0.72 -0.75 4.32 4.50 1nylA1 LYS 175 HB2 0.38 -0.05 -0.19 -0.04 1.87 1.96 1nylA1 LYS 175 HB3 0.20 0.07 0.04 -0.04 1.79 2.05 1nylA1 LYS 175 HG2 0.08 0.05 -0.09 -0.04 1.46 1.46 1nylA1 LYS 175 HG3 0.08 -0.11 -0.07 -0.04 1.46 1.32 1nylA1 LYS 175 HD2 -0.05 -0.10 -0.06 -0.04 1.69 1.43 1nylA1 LYS 175 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.58 1nylA1 LYS 175 HE2 0.12 -0.05 -0.09 -0.04 2.99 2.93 1nylA1 LYS 175 HE3 0.07 0.01 0.10 -0.04 2.99 3.13 1nylA1 ILE 176 H -0.09 0.07 -0.10 -0.55 8.25 7.58 1nylA1 ILE 176 HA -0.06 0.25 0.89 -0.75 4.18 4.51 1nylA1 ILE 176 HB -0.33 0.17 0.25 -0.04 1.89 1.94 1nylA1 ILE 176 HG12 -1.43 0.16 -0.30 -0.04 1.49 -0.13 1nylA1 ILE 176 HG13 -0.70 -0.12 -0.52 -0.04 1.21 -0.17 1nylA1 ILE 176 HG23 -0.34 -0.01 0.08 -0.04 0.93 0.61 1nylA1 ILE 176 HD13 -1.53 0.00 -0.04 -0.04 0.88 -0.73 1nylA1 ASP 177 H -0.11 0.48 0.23 -0.55 8.40 8.45 1nylA1 ASP 177 HA -0.00 0.20 0.97 -0.75 4.63 5.04 1nylA1 ASP 177 HB2 0.01 0.09 -0.09 -0.04 2.71 2.69 1nylA1 ASP 177 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 1nylA1 MET 178 H 0.00 0.21 0.05 -0.55 8.47 8.19 1nylA1 MET 178 HA 0.00 0.16 0.54 -0.75 4.52 4.47 1nylA1 MET 178 HB2 0.02 -0.02 -0.12 -0.04 2.15 1.98 1nylA1 MET 178 HB3 0.03 0.07 -0.20 -0.04 2.03 1.89 1nylA1 MET 178 HG2 0.02 -0.07 -0.16 -0.04 2.63 2.38 1nylA1 MET 178 HG3 0.05 0.02 -0.36 -0.04 2.56 2.22 1nylA1 MET 178 HE3 0.07 0.01 -0.10 -0.04 2.10 2.05 1nylA1 ALA 179 H -0.00 -0.01 -0.25 -0.55 8.40 7.59 1nylA1 ALA 179 HA -0.01 0.21 0.78 -0.75 4.34 4.57 1nylA1 ALA 179 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 1nylA1 SER 180 H -0.00 0.07 -0.50 -0.55 8.46 7.48 1nylA1 SER 180 HA -0.00 0.05 0.25 -0.75 4.49 4.03 1nylA1 SER 180 HB2 0.03 0.00 0.04 -0.04 3.95 3.98 1nylA1 SER 180 HB3 0.02 0.16 -0.14 -0.04 3.93 3.92 1nylA1 PRO 181 HA -0.20 0.22 0.48 -0.51 4.44 4.43 1nylA1 PRO 181 HB2 -0.58 -0.02 0.11 -0.04 2.28 1.76 1nylA1 PRO 181 HB3 -0.24 0.06 0.12 -0.04 2.02 1.92 1nylA1 PRO 181 HG2 -1.00 -0.02 -0.04 -0.04 2.03 0.94 1nylA1 PRO 181 HG3 -0.26 0.04 0.05 -0.04 2.03 1.81 1nylA1 PRO 181 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 1nylA1 PRO 181 HD3 -0.08 0.17 0.11 -0.04 3.65 3.81 1nylA1 PHE 182 H -0.00 0.08 -0.74 -0.55 8.34 7.12 1nylA1 PHE 182 HA -0.02 0.16 0.85 -0.75 4.62 4.87 1nylA1 PHE 182 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 1nylA1 PHE 182 HB3 -0.01 -0.09 0.00 -0.04 3.06 2.92 1nylA1 PHE 182 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.19 1nylA1 PHE 182 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1nylA1 PHE 182 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 1nylA1 ILE 183 H 0.06 0.21 -0.00 -0.55 8.25 7.97 1nylA1 ILE 183 HA 0.02 0.23 0.22 -0.75 4.18 3.89 1nylA1 ILE 183 HB 0.03 -0.10 0.05 -0.04 1.89 1.82 1nylA1 ILE 183 HG12 0.00 0.20 -0.13 -0.04 1.49 1.52 1nylA1 ILE 183 HG13 -0.00 0.00 -0.08 -0.04 1.21 1.08 1nylA1 ILE 183 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 1nylA1 ILE 183 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.77 1nylA1 VAL 184 H 0.08 -0.01 -0.47 -0.55 8.24 7.29 1nylA1 VAL 184 HA 0.01 0.16 0.45 -0.75 4.13 3.99 1nylA1 VAL 184 HB 0.03 -0.04 -0.02 -0.04 2.12 2.04 1nylA1 VAL 184 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 1nylA1 VAL 184 HG23 0.02 -0.00 0.01 -0.04 0.95 0.93 1nylA1 MET 185 H 0.05 0.68 -0.23 -0.55 8.47 8.41 1nylA1 MET 185 HA -0.15 0.11 0.58 -0.75 4.52 4.30 1nylA1 MET 185 HB2 0.06 0.10 0.06 -0.04 2.15 2.33 1nylA1 MET 185 HB3 -0.08 -0.07 0.15 -0.04 2.03 2.00 1nylA1 MET 185 HG2 0.02 -0.12 -0.11 -0.04 2.63 2.38 1nylA1 MET 185 HG3 0.08 -0.00 -0.03 -0.04 2.56 2.57 1nylA1 MET 185 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.97 1nylA1 ARG 186 H -0.02 0.30 -0.55 -0.55 8.46 7.64 1nylA1 ARG 186 HA -0.04 0.16 0.60 -0.75 4.34 4.31 1nylA1 ARG 186 HB2 -0.00 0.10 0.16 -0.04 1.90 2.12 1nylA1 ARG 186 HB3 0.01 -0.01 0.09 -0.04 1.80 1.84 1nylA1 ARG 186 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.54 1nylA1 ARG 186 HG3 0.01 -0.09 -0.19 -0.04 1.67 1.36 1nylA1 ARG 186 HD2 0.00 0.12 -0.00 -0.04 3.22 3.30 1nylA1 ARG 186 HD3 0.00 0.31 0.02 -0.04 3.22 3.51 1nylA1 ASP 187 H -0.11 0.19 -0.13 -0.55 8.40 7.80 1nylA1 ASP 187 HA -0.14 0.19 0.28 -0.75 4.63 4.21 1nylA1 ASP 187 HB2 0.03 0.04 -0.21 -0.04 2.71 2.53 1nylA1 ASP 187 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 1nylA1 PRO 188 HA -0.06 0.06 0.47 -0.51 4.44 4.40 1nylA1 PRO 188 HB2 -0.04 -0.04 -0.01 -0.04 2.28 2.15 1nylA1 PRO 188 HB3 -0.05 0.14 0.09 -0.04 2.02 2.15 1nylA1 PRO 188 HG2 -0.17 -0.08 0.04 -0.04 2.03 1.79 1nylA1 PRO 188 HG3 -0.15 0.06 0.06 -0.04 2.03 1.95 1nylA1 PRO 188 HD2 -0.28 0.01 0.02 -0.04 3.68 3.39 1nylA1 PRO 188 HD3 -0.16 0.14 -0.35 -0.04 3.65 3.24 1nylA1 VAL 189 H -0.05 0.10 0.17 -0.55 8.24 7.90 1nylA1 VAL 189 HA -0.12 0.06 0.46 -0.75 4.13 3.77 1nylA1 VAL 189 HB -0.03 -0.06 0.07 -0.04 2.12 2.05 1nylA1 VAL 189 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 1nylA1 VAL 189 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 1nylA1 LEU 190 H -0.11 0.93 0.58 -0.55 8.37 9.22 1nylA1 LEU 190 HA -0.14 0.03 0.92 -0.75 4.35 4.40 1nylA1 LEU 190 HB2 -0.22 0.11 0.03 -0.04 1.64 1.52 1nylA1 LEU 190 HB3 -0.41 -0.04 -0.04 -0.04 1.64 1.11 1nylA1 LEU 190 HG -0.81 -0.06 -0.02 -0.04 1.64 0.71 1nylA1 LEU 190 HD13 -0.10 0.05 -0.21 -0.04 0.93 0.63 1nylA1 LEU 190 HD23 -0.21 0.01 -0.17 -0.04 0.89 0.48 1nylA1 TYR 191 H 0.05 0.35 0.35 -0.55 8.29 8.49 1nylA1 TYR 191 HA 0.03 0.45 1.00 -0.75 4.56 5.28 1nylA1 TYR 191 HB2 0.15 -0.09 0.01 -0.04 3.06 3.09 1nylA1 TYR 191 HB3 0.14 0.02 -0.09 -0.04 2.98 3.01 1nylA1 TYR 191 HD2 -0.09 -0.11 -0.42 -0.04 7.15 6.49 1nylA1 TYR 191 HE2 -0.01 0.03 -0.21 -0.04 6.85 6.62 1nylA1 ARG 192 H 0.06 0.48 0.32 -0.55 8.46 8.78 1nylA1 ARG 192 HA 0.03 0.18 0.95 -0.75 4.34 4.75 1nylA1 ARG 192 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 1nylA1 ARG 192 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 1nylA1 ARG 192 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 1nylA1 ARG 192 HG3 -0.00 -0.06 -0.41 -0.04 1.67 1.15 1nylA1 ARG 192 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1nylA1 ARG 192 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1nylA1 ILE 193 H -0.02 0.11 0.26 -0.55 8.25 8.04 1nylA1 ILE 193 HA -0.06 0.30 1.04 -0.75 4.18 4.71 1nylA1 ILE 193 HB -0.11 -0.23 0.16 -0.04 1.89 1.67 1nylA1 ILE 193 HG12 -0.07 0.10 -0.11 -0.04 1.49 1.36 1nylA1 ILE 193 HG13 -0.03 -0.13 -0.18 -0.04 1.21 0.83 1nylA1 ILE 193 HG23 -0.52 0.08 -0.09 -0.04 0.93 0.36 1nylA1 ILE 193 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.72 1nylA1 LYS 194 H -0.10 0.73 0.14 -0.55 8.42 8.64 1nylA1 LYS 194 HA -0.04 0.02 0.65 -0.75 4.32 4.20 1nylA1 PHE 195 H 0.01 0.11 0.05 -0.55 8.34 7.96 1nylA1 PHE 195 HA 0.08 0.15 0.56 -0.75 4.62 4.66 1nylA1 PHE 195 HB2 0.04 -0.04 0.26 -0.04 3.15 3.36 1nylA1 PHE 195 HB3 0.04 0.02 0.15 -0.04 3.06 3.23 1nylA1 PHE 195 HD2 0.04 -0.02 0.08 -0.04 7.28 7.34 1nylA1 PHE 195 HE2 0.03 -0.10 0.11 -0.04 7.38 7.38 1nylA1 PHE 195 HZ 0.05 0.29 -0.03 -0.04 7.32 7.58 1nylA1 ALA 196 H 0.19 0.53 0.10 -0.55 8.40 8.68 1nylA1 ALA 196 HA 0.12 -0.01 0.52 -0.75 4.34 4.21 1nylA1 ALA 196 HB3 0.07 0.03 -0.12 -0.04 1.41 1.34 1nylA1 GLU 197 H 0.10 0.08 0.05 -0.55 8.60 8.28 1nylA1 GLU 197 HA 0.14 0.33 0.18 -0.75 4.29 4.19 1nylA1 HIS 198 H 0.27 0.59 0.38 -0.55 8.41 9.10 1nylA1 HIS 198 HA 0.01 0.11 0.47 -0.75 4.63 4.46 1nylA1 HIS 198 HB2 0.20 0.24 0.23 -0.04 3.26 3.89 1nylA1 HIS 198 HB3 0.03 -0.78 0.39 -0.04 3.20 2.79 1nylA1 HIS 198 HD2 -0.05 0.14 0.01 -0.04 6.97 7.02 1nylA1 HIS 198 HE1 -0.22 -0.08 -0.10 -0.04 7.75 7.31 1nylA1 HIS 199 H 0.16 -0.70 0.36 -0.55 8.41 7.68 1nylA1 HIS 199 HA 0.04 0.09 0.31 -0.75 4.63 4.32 1nylA1 HIS 199 HB2 -0.04 -0.06 0.23 -0.04 3.26 3.35 1nylA1 HIS 199 HB3 -0.08 0.48 0.51 -0.04 3.20 4.06 1nylA1 HIS 199 HD2 -0.39 0.21 -0.18 -0.04 6.97 6.56 1nylA1 HIS 199 HE1 -0.04 -0.10 -0.10 -0.04 7.75 7.47 1nylA1 GLN 200 H 0.28 -0.38 0.35 -0.55 8.47 8.16 1nylA1 GLN 200 HA 0.10 0.28 0.86 -0.75 4.36 4.84 1nylA1 GLN 200 HB2 0.14 -0.02 0.04 -0.04 2.15 2.27 1nylA1 GLN 200 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 1nylA1 GLN 200 HG2 0.07 -0.01 -0.25 -0.04 2.40 2.17 1nylA1 GLN 200 HG3 0.06 -0.04 -0.07 -0.04 2.39 2.30 1nylA1 GLN 200 HE21 -0.21 0.02 0.00 -0.04 6.97 6.75 1nylA1 GLN 200 HE22 -0.34 -0.06 -0.03 -0.04 7.69 7.21 1nylA1 THR 201 H 0.20 -0.55 0.33 -0.55 8.28 7.71 1nylA1 THR 201 HA 0.09 0.29 0.73 -0.75 4.39 4.75 1nylA1 THR 201 HB 0.18 0.02 0.17 -0.04 4.32 4.65 1nylA1 THR 201 HG23 0.24 0.02 -0.18 -0.04 1.22 1.26 1nylA1 GLY 202 H 0.16 -0.33 0.14 -0.55 8.43 7.86 1nylA1 GLY 202 HA2 0.13 0.08 0.17 -0.51 4.01 3.88 1nylA1 GLY 202 HA3 0.09 0.13 0.31 -0.51 4.01 4.02 1nylA1 ASN 203 H 0.05 0.15 0.24 -0.55 8.53 8.42 1nylA1 ASN 203 HA 0.09 0.23 0.78 -0.75 4.76 5.10 1nylA1 ASN 203 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 1nylA1 ASN 203 HB3 0.02 0.08 0.16 -0.04 2.79 3.02 1nylA1 ASN 203 HD21 0.04 0.01 -0.00 -0.04 7.03 7.03 1nylA1 ASN 203 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1nylA1 LYS 204 H 0.02 0.59 -0.07 -0.55 8.42 8.41 1nylA1 LYS 204 HA -0.20 0.06 0.48 -0.75 4.32 3.90 1nylA1 LYS 204 HB2 -0.12 -0.01 0.17 -0.04 1.87 1.88 1nylA1 LYS 204 HB3 -0.06 -0.12 0.16 -0.04 1.79 1.73 1nylA1 LYS 204 HG2 -1.36 -0.01 -0.20 -0.04 1.46 -0.16 1nylA1 LYS 204 HG3 -0.56 0.03 0.04 -0.04 1.46 0.92 1nylA1 LYS 204 HD2 -0.14 0.00 0.04 -0.04 1.69 1.55 1nylA1 LYS 204 HD3 0.00 -0.03 0.04 -0.04 1.68 1.64 1nylA1 LYS 204 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1nylA1 LYS 204 HE3 -0.21 -0.03 -0.03 -0.04 2.99 2.68 1nylA1 TRP 205 H 0.12 0.00 -0.09 -0.55 7.97 7.45 1nylA1 TRP 205 HA -0.24 0.26 0.97 -0.75 4.62 4.86 1nylA1 TRP 205 HB2 -0.55 -0.04 0.06 -0.04 3.23 2.67 1nylA1 TRP 205 HB3 -0.70 0.06 0.15 -0.04 3.23 2.70 1nylA1 TRP 205 HD1 -0.21 -0.10 -0.00 -0.04 7.22 6.87 1nylA1 TRP 205 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.16 1nylA1 TRP 205 HE3 -0.38 -0.04 0.10 -0.04 7.59 7.23 1nylA1 TRP 205 HZ2 0.05 -0.09 -0.18 -0.04 7.44 7.18 1nylA1 TRP 205 HZ3 -0.72 -0.00 -0.00 -0.04 7.13 6.37 1nylA1 TRP 205 HH2 -0.14 -0.00 -0.05 -0.04 7.19 6.95 1nylA1 CYS 206 H 0.01 0.06 0.26 -0.55 8.50 8.29 1nylA1 CYS 206 HA 0.04 0.19 0.78 -0.75 4.58 4.83 1nylA1 CYS 206 HB2 0.02 0.09 -0.11 -0.04 2.97 2.93 1nylA1 CYS 206 HB3 -0.05 0.11 0.06 -0.04 2.97 3.04 1nylA1 ILE 207 H -0.16 0.04 0.22 -0.55 8.25 7.79 1nylA1 ILE 207 HA -0.01 0.26 1.06 -0.75 4.18 4.74 1nylA1 ILE 207 HB 0.21 0.00 -0.01 -0.04 1.89 2.05 1nylA1 ILE 207 HG12 0.00 -0.10 0.06 -0.04 1.49 1.41 1nylA1 ILE 207 HG13 0.11 0.01 -0.18 -0.04 1.21 1.11 1nylA1 ILE 207 HG23 -0.07 -0.01 -0.39 -0.04 0.93 0.41 1nylA1 ILE 207 HD13 -0.38 -0.00 -0.10 -0.04 0.88 0.36 1nylA1 TYR 208 H 0.11 0.48 0.32 -0.55 8.29 8.64 1nylA1 TYR 208 HA -0.33 0.19 0.94 -0.75 4.56 4.61 1nylA1 TYR 208 HB2 -0.10 -0.06 -0.05 -0.04 3.06 2.81 1nylA1 TYR 208 HB3 -0.15 0.08 0.04 -0.04 2.98 2.91 1nylA1 TYR 208 HD2 -0.24 -0.05 -0.15 -0.04 7.15 6.68 1nylA1 TYR 208 HE2 -0.17 0.04 -0.08 -0.04 6.85 6.60 1nylA1 PRO 209 HA -0.79 0.46 0.76 -0.51 4.44 4.36 1nylA1 PRO 209 HB2 0.13 0.02 -0.03 -0.04 2.28 2.36 1nylA1 PRO 209 HB3 -0.14 0.03 0.02 -0.04 2.02 1.89 1nylA1 PRO 209 HG2 0.13 -0.04 -0.02 -0.04 2.03 2.07 1nylA1 PRO 209 HG3 0.18 0.01 -0.01 -0.04 2.03 2.17 1nylA1 PRO 209 HD2 -0.05 0.10 0.22 -0.04 3.68 3.92 1nylA1 PRO 209 HD3 -0.37 0.16 0.13 -0.04 3.65 3.53 1nylA1 MET 210 H -0.03 0.36 0.21 -0.55 8.47 8.46 1nylA1 MET 210 HA 0.05 0.13 0.62 -0.75 4.52 4.57 1nylA1 MET 210 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 1nylA1 MET 210 HB3 0.08 -0.13 0.03 -0.04 2.03 1.96 1nylA1 MET 210 HG2 -0.03 0.01 -0.41 -0.04 2.63 2.16 1nylA1 MET 210 HG3 0.00 0.11 -0.13 -0.04 2.56 2.50 1nylA1 MET 210 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1nylA1 TYR 211 H 0.21 0.18 0.08 -0.55 8.29 8.21 1nylA1 TYR 211 HA 0.06 0.06 0.25 -0.75 4.56 4.18 1nylA1 TYR 211 HB2 0.04 0.06 0.12 -0.04 3.06 3.24 1nylA1 TYR 211 HB3 0.06 -0.07 0.13 -0.04 2.98 3.06 1nylA1 TYR 211 HD2 0.06 -0.03 -0.03 -0.04 7.15 7.11 1nylA1 TYR 211 HE2 -0.17 0.01 -0.05 -0.04 6.85 6.60 1nylA1 ASP 212 H 0.16 0.13 -0.07 -0.55 8.40 8.06 1nylA1 ASP 212 HA -0.13 0.03 0.32 -0.75 4.63 4.10 1nylA1 ASP 212 HB2 0.10 0.01 0.06 -0.04 2.71 2.84 1nylA1 ASP 212 HB3 0.09 0.07 -0.04 -0.04 2.70 2.78 1nylA1 PHE 213 H 0.20 0.11 -0.20 -0.55 8.34 7.89 1nylA1 PHE 213 HA -0.01 0.06 0.32 -0.75 4.62 4.23 1nylA1 PHE 213 HB2 0.03 0.01 0.11 -0.04 3.15 3.26 1nylA1 PHE 213 HB3 -0.01 0.07 0.14 -0.04 3.06 3.21 1nylA1 PHE 213 HD2 0.03 -0.02 -0.03 -0.04 7.28 7.21 1nylA1 PHE 213 HE2 0.22 0.02 -0.14 -0.04 7.38 7.45 1nylA1 PHE 213 HZ 0.16 0.09 -0.14 -0.04 7.32 7.38 1nylA1 THR 214 H 0.05 0.53 -0.23 -0.55 8.28 8.09 1nylA1 THR 214 HA -0.24 0.02 0.40 -0.75 4.39 3.81 1nylA1 THR 214 HB 0.05 0.09 -0.04 -0.04 4.32 4.38 1nylA1 THR 214 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.97 1nylA1 HIS 215 H -0.20 0.82 0.02 -0.55 8.41 8.50 1nylA1 HIS 215 HA -0.24 -0.03 0.36 -0.75 4.63 3.98 1nylA1 HIS 215 HB2 -1.05 -0.06 -0.01 -0.04 3.26 2.10 1nylA1 HIS 215 HB3 -0.45 0.07 0.08 -0.04 3.20 2.85 1nylA1 HIS 215 HD2 -0.16 -0.02 -0.05 -0.04 6.97 6.69 1nylA1 HIS 215 HE1 -0.15 0.03 -0.19 -0.04 7.75 7.40 1nylA1 CYS 216 H -0.15 0.49 -0.07 -0.55 8.50 8.21 1nylA1 CYS 216 HA -0.53 0.03 0.37 -0.75 4.58 3.71 1nylA1 CYS 216 HB2 -1.09 0.08 0.02 -0.04 2.97 1.94 1nylA1 CYS 216 HB3 -0.60 -0.09 0.07 -0.04 2.97 2.31 1nylA1 ILE 217 H -0.42 0.35 -0.25 -0.55 8.25 7.39 1nylA1 ILE 217 HA -0.47 0.10 0.39 -0.75 4.18 3.45 1nylA1 ILE 217 HB -0.41 0.02 0.09 -0.04 1.89 1.55 1nylA1 ILE 217 HG12 -0.69 0.25 0.10 -0.04 1.49 1.11 1nylA1 ILE 217 HG13 -0.89 -0.07 -0.04 -0.04 1.21 0.16 1nylA1 ILE 217 HG23 -0.27 -0.02 -0.17 -0.04 0.93 0.43 1nylA1 ILE 217 HD13 -0.56 -0.00 -0.09 -0.04 0.88 0.19 1nylA1 SER 218 H -0.36 0.54 -0.15 -0.55 8.46 7.94 1nylA1 SER 218 HA -0.86 -0.02 0.30 -0.75 4.49 3.15 1nylA1 SER 218 HB2 -0.28 0.13 0.08 -0.04 3.95 3.84 1nylA1 SER 218 HB3 -0.23 -0.08 -0.08 -0.04 3.93 3.49 1nylA1 ASP 219 H -0.37 0.44 -0.27 -0.55 8.40 7.65 1nylA1 ASP 219 HA -0.23 -0.04 0.23 -0.75 4.63 3.84 1nylA1 ASP 219 HB2 -0.25 0.17 0.06 -0.04 2.71 2.65 1nylA1 ASP 219 HB3 -0.13 -0.00 -0.13 -0.04 2.70 2.41 1nylA1 ALA 220 H -0.33 0.44 -0.19 -0.55 8.40 7.78 1nylA1 ALA 220 HA -0.18 0.07 0.35 -0.75 4.34 3.82 1nylA1 ALA 220 HB3 -0.30 0.04 0.14 -0.04 1.41 1.25 1nylA1 LEU 221 H -0.31 0.57 -0.07 -0.55 8.37 8.02 1nylA1 LEU 221 HA -0.13 0.00 0.37 -0.75 4.35 3.84 1nylA1 LEU 221 HB2 -0.57 0.08 0.05 -0.04 1.64 1.16 1nylA1 LEU 221 HB3 -0.18 -0.09 0.03 -0.04 1.64 1.36 1nylA1 LEU 221 HG -0.24 0.17 0.06 -0.04 1.64 1.59 1nylA1 LEU 221 HD13 -0.31 -0.05 -0.11 -0.04 0.93 0.42 1nylA1 LEU 221 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1nylA1 GLU 222 H -0.25 0.44 -0.48 -0.55 8.60 7.76 1nylA1 GLU 222 HA -0.11 0.06 0.63 -0.75 4.29 4.11 1nylA1 GLU 222 HB2 -0.19 0.07 0.01 -0.04 2.09 1.93 1nylA1 GLU 222 HB3 -0.16 -0.09 0.00 -0.04 1.99 1.70 1nylA1 GLU 222 HG2 0.04 -0.05 -0.09 -0.04 2.34 2.20 1nylA1 GLU 222 HG3 -0.22 0.18 -0.10 -0.04 2.34 2.15 1nylA1 GLY 223 H -0.17 0.58 -0.27 -0.55 8.43 8.02 1nylA1 GLY 223 HA2 -0.12 0.04 0.27 -0.51 4.01 3.69 1nylA1 GLY 223 HA3 -0.19 -0.00 0.45 -0.51 4.01 3.76 1nylA1 ILE 224 H -0.18 0.50 -0.11 -0.55 8.25 7.91 1nylA1 ILE 224 HA -0.10 0.09 0.34 -0.75 4.18 3.75 1nylA1 ILE 224 HB -0.11 -0.04 -0.11 -0.04 1.89 1.59 1nylA1 ILE 224 HG12 -0.17 0.09 -0.10 -0.04 1.49 1.27 1nylA1 ILE 224 HG13 -0.11 -0.11 -0.15 -0.04 1.21 0.79 1nylA1 ILE 224 HG23 -0.02 -0.00 -0.36 -0.04 0.93 0.50 1nylA1 ILE 224 HD13 -0.05 -0.02 -0.37 -0.04 0.88 0.40 1nylA1 THR 225 H -0.03 0.45 0.39 -0.55 8.28 8.54 1nylA1 THR 225 HA -0.27 0.17 0.68 -0.75 4.39 4.21 1nylA1 THR 225 HB -1.06 0.07 0.06 -0.04 4.32 3.34 1nylA1 THR 225 HG23 -0.08 0.07 -0.01 -0.04 1.22 1.16 1nylA1 HIS 226 H 0.00 0.33 0.12 -0.55 8.41 8.31 1nylA1 HIS 226 HA 0.09 0.19 0.84 -0.75 4.63 5.00 1nylA1 HIS 226 HB2 -0.04 -0.04 0.06 -0.04 3.26 3.21 1nylA1 HIS 226 HB3 0.10 -0.03 -0.06 -0.04 3.20 3.17 1nylA1 HIS 226 HD2 0.16 -0.04 -0.10 -0.04 6.97 6.94 1nylA1 HIS 226 HE1 -0.27 0.15 -0.09 -0.04 7.75 7.51 1nylA1 SER 227 H 0.07 0.97 0.18 -0.55 8.46 9.13 1nylA1 SER 227 HA 0.05 0.12 0.95 -0.75 4.49 4.86 1nylA1 SER 227 HB2 0.03 0.00 -0.18 -0.04 3.95 3.77 1nylA1 SER 227 HB3 -0.04 0.03 -0.12 -0.04 3.93 3.77 1nylA1 LEU 228 H 0.10 0.22 0.16 -0.55 8.37 8.31 1nylA1 LEU 228 HA 0.18 0.35 0.80 -0.75 4.35 4.93 1nylA1 LEU 228 HB2 0.16 0.01 0.14 -0.04 1.64 1.91 1nylA1 LEU 228 HB3 0.46 -0.04 -0.06 -0.04 1.64 1.96 1nylA1 LEU 228 HG 0.19 0.00 -0.13 -0.04 1.64 1.65 1nylA1 LEU 228 HD13 0.15 0.03 -0.30 -0.04 0.93 0.76 1nylA1 LEU 228 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.66 1nylA1 CYS 229 H 0.03 0.53 0.33 -0.55 8.50 8.84 1nylA1 CYS 229 HA -0.04 0.14 0.81 -0.75 4.58 4.74 1nylA1 CYS 229 HB2 -0.11 0.02 -0.07 -0.04 2.97 2.77 1nylA1 CYS 229 HB3 -0.10 -0.06 0.04 -0.04 2.97 2.82 1nylA1 THR 230 H -0.17 0.10 0.13 -0.55 8.28 7.79 1nylA1 THR 230 HA -0.98 0.31 0.61 -0.75 4.39 3.58 1nylA1 THR 230 HB -0.13 -0.09 0.14 -0.04 4.32 4.20 1nylA1 THR 230 HG23 -0.10 0.03 -0.05 -0.04 1.22 1.07 1nylA1 LEU 231 H -0.15 0.33 0.32 -0.55 8.37 8.32 1nylA1 LEU 231 HA -0.05 0.08 0.33 -0.75 4.35 3.95 1nylA1 LEU 231 HB2 -0.04 0.01 0.19 -0.04 1.64 1.76 1nylA1 LEU 231 HB3 -0.05 0.00 -0.01 -0.04 1.64 1.55 1nylA1 LEU 231 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 1nylA1 LEU 231 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1nylA1 LEU 231 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1nylA1 GLU 232 H -0.10 0.05 -0.33 -0.55 8.60 7.68 1nylA1 GLU 232 HA -0.14 0.12 0.45 -0.75 4.29 3.97 1nylA1 GLU 232 HB2 -0.29 -0.02 0.03 -0.04 2.09 1.78 1nylA1 GLU 232 HB3 -0.38 0.03 0.09 -0.04 1.99 1.69 1nylA1 GLU 232 HG2 -0.13 0.03 0.04 -0.04 2.34 2.24 1nylA1 GLU 232 HG3 -0.12 0.05 0.05 -0.04 2.34 2.29 1nylA1 PHE 233 H 0.04 0.54 -0.41 -0.55 8.34 7.96 1nylA1 PHE 233 HA -0.06 0.14 0.87 -0.75 4.62 4.81 1nylA1 PHE 233 HB2 -0.13 0.17 -0.02 -0.04 3.15 3.13 1nylA1 PHE 233 HB3 -0.13 -0.03 0.08 -0.04 3.06 2.94 1nylA1 PHE 233 HD2 -0.07 -0.03 0.00 -0.04 7.28 7.13 1nylA1 PHE 233 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1nylA1 PHE 233 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22 1nylA1 GLN 234 H -0.02 0.49 -0.22 -0.55 8.47 8.17 1nylA1 GLN 234 HA -0.04 0.09 0.35 -0.75 4.36 4.01 1nylA1 GLN 234 HB2 -0.03 0.03 0.05 -0.04 2.15 2.16 1nylA1 GLN 234 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1nylA1 GLN 234 HG2 -0.03 0.15 0.09 -0.04 2.40 2.57 1nylA1 GLN 234 HG3 -0.01 -0.04 -0.15 -0.04 2.39 2.14 1nylA1 GLN 234 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1nylA1 GLN 234 HE22 -0.02 0.09 0.08 -0.04 7.69 7.80 1nylA1 ASP 235 H -0.04 0.16 -0.24 -0.55 8.40 7.74 1nylA1 ASP 235 HA -0.22 0.16 0.50 -0.75 4.63 4.32 1nylA1 ASP 235 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 1nylA1 ASP 235 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 1nylA1 ASN 236 H 0.01 0.12 -0.17 -0.55 8.53 7.94 1nylA1 ASN 236 HA 0.04 0.00 0.36 -0.75 4.76 4.41 1nylA1 ASN 236 HB2 0.14 0.29 0.06 -0.04 2.88 3.33 1nylA1 ASN 236 HB3 0.13 -0.04 0.05 -0.04 2.79 2.90 1nylA1 ASN 236 HD21 0.08 0.04 0.03 -0.04 7.03 7.14 1nylA1 ASN 236 HD22 0.17 -0.03 0.04 -0.04 7.74 7.87 1nylA1 ARG 237 H -0.05 0.27 -0.69 -0.55 8.46 7.44 1nylA1 ARG 237 HA -0.11 0.01 0.37 -0.75 4.34 3.85 1nylA1 ARG 237 HB2 -0.15 -0.03 0.05 -0.04 1.90 1.73 1nylA1 ARG 237 HB3 -0.11 0.37 0.10 -0.04 1.80 2.12 1nylA1 ARG 237 HG2 -0.06 -0.08 0.01 -0.04 1.67 1.50 1nylA1 ARG 237 HG3 -0.16 0.04 0.05 -0.04 1.67 1.56 1nylA1 ARG 237 HD2 -0.09 -0.02 -0.18 -0.04 3.22 2.90 1nylA1 ARG 237 HD3 -0.07 0.00 -0.03 -0.04 3.22 3.08 1nylA1 ARG 238 H -0.12 0.63 -0.26 -0.55 8.46 8.16 1nylA1 ARG 238 HA -0.02 0.08 0.39 -0.75 4.34 4.03 1nylA1 ARG 238 HB2 -0.22 0.01 0.07 -0.04 1.90 1.71 1nylA1 ARG 238 HB3 -0.15 -0.01 0.03 -0.04 1.80 1.63 1nylA1 ARG 238 HG2 -0.50 0.10 0.17 -0.04 1.67 1.40 1nylA1 ARG 238 HG3 -1.13 -0.06 0.05 -0.04 1.67 0.49 1nylA1 ARG 238 HD2 -0.15 0.01 0.01 -0.04 3.22 3.05 1nylA1 ARG 238 HD3 -0.19 -0.00 -0.05 -0.04 3.22 2.93 1nylA1 LEU 239 H 0.03 0.20 -0.18 -0.55 8.37 7.87 1nylA1 LEU 239 HA 0.11 0.10 0.44 -0.75 4.35 4.25 1nylA1 LEU 239 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.59 1nylA1 LEU 239 HB3 0.09 0.05 0.08 -0.04 1.64 1.82 1nylA1 LEU 239 HG 0.15 -0.02 -0.21 -0.04 1.64 1.53 1nylA1 LEU 239 HD13 -0.10 0.03 -0.01 -0.04 0.93 0.81 1nylA1 LEU 239 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1nylA1 TYR 240 H 0.20 0.57 -0.07 -0.55 8.29 8.44 1nylA1 TYR 240 HA 0.00 -0.02 0.32 -0.75 4.56 4.11 1nylA1 TYR 240 HB2 -0.00 0.03 0.05 -0.04 3.06 3.09 1nylA1 TYR 240 HB3 -0.00 0.16 0.21 -0.04 2.98 3.31 1nylA1 TYR 240 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1nylA1 TYR 240 HE2 -0.03 0.22 -0.19 -0.04 6.85 6.81 1nylA1 ASP 241 H 0.24 0.65 -0.10 -0.55 8.40 8.64 1nylA1 ASP 241 HA 0.09 0.07 0.42 -0.75 4.63 4.46 1nylA1 ASP 241 HB2 0.15 0.06 0.09 -0.04 2.71 2.96 1nylA1 ASP 241 HB3 0.18 -0.01 0.00 -0.04 2.70 2.83 1nylA1 TRP 242 H 0.28 0.31 -0.39 -0.55 7.97 7.62 1nylA1 TRP 242 HA 0.00 0.02 0.38 -0.75 4.62 4.27 1nylA1 TRP 242 HB2 0.01 0.08 0.18 -0.04 3.23 3.46 1nylA1 TRP 242 HB3 0.00 0.07 0.23 -0.04 3.23 3.50 1nylA1 TRP 242 HD1 0.02 -0.03 0.02 -0.04 7.22 7.19 1nylA1 TRP 242 HE1 0.02 0.03 0.01 -0.04 10.20 10.22 1nylA1 TRP 242 HE3 0.01 0.02 -0.14 -0.04 7.59 7.44 1nylA1 TRP 242 HZ2 0.01 0.14 0.03 -0.04 7.44 7.58 1nylA1 TRP 242 HZ3 0.01 -0.06 -0.05 -0.04 7.13 6.99 1nylA1 TRP 242 HH2 -0.02 0.20 0.08 -0.04 7.19 7.41 1nylA1 VAL 243 H 0.26 0.65 -0.10 -0.55 8.24 8.50 1nylA1 VAL 243 HA -0.31 0.03 0.39 -0.75 4.13 3.49 1nylA1 VAL 243 HB -0.03 0.10 0.09 -0.04 2.12 2.24 1nylA1 VAL 243 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1nylA1 VAL 243 HG23 0.54 0.01 -0.03 -0.04 0.95 1.43 1nylA1 LEU 244 H -0.28 0.46 -0.12 -0.55 8.37 7.89 1nylA1 LEU 244 HA -0.43 0.00 0.39 -0.75 4.35 3.56 1nylA1 LEU 244 HB2 -0.86 0.03 0.12 -0.04 1.64 0.89 1nylA1 LEU 244 HB3 -0.87 0.01 0.02 -0.04 1.64 0.76 1nylA1 LEU 244 HG -0.61 0.35 0.11 -0.04 1.64 1.44 1nylA1 LEU 244 HD13 -0.75 -0.03 -0.03 -0.04 0.93 0.08 1nylA1 LEU 244 HD23 -0.54 -0.03 -0.15 -0.04 0.89 0.13 1nylA1 ASP 245 H -0.21 0.65 -0.13 -0.55 8.40 8.16 1nylA1 ASP 245 HA -0.07 0.03 0.41 -0.75 4.63 4.25 1nylA1 ASP 245 HB2 -0.13 0.11 0.13 -0.04 2.71 2.77 1nylA1 ASP 245 HB3 -0.09 -0.08 0.06 -0.04 2.70 2.55 1nylA1 ASN 246 H -0.39 0.21 -0.66 -0.55 8.53 7.14 1nylA1 ASN 246 HA -0.25 0.16 0.96 -0.75 4.76 4.88 1nylA1 ASN 246 HB2 -0.88 0.14 0.12 -0.04 2.88 2.21 1nylA1 ASN 246 HB3 -0.49 -0.11 0.08 -0.04 2.79 2.23 1nylA1 ASN 246 HD21 -0.64 -0.14 -0.01 -0.04 7.03 6.19 1nylA1 ASN 246 HD22 -1.40 0.65 0.12 -0.04 7.74 7.06 1nylA1 ILE 247 H -0.27 0.36 -0.01 -0.55 8.25 7.78 1nylA1 ILE 247 HA -0.06 0.10 0.88 -0.75 4.18 4.34 1nylA1 ILE 247 HB -0.27 -0.08 -0.01 -0.04 1.89 1.50 1nylA1 ILE 247 HG12 -0.36 0.43 0.11 -0.04 1.49 1.63 1nylA1 ILE 247 HG13 -0.41 0.04 -0.15 -0.04 1.21 0.65 1nylA1 ILE 247 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1nylA1 ILE 247 HD13 -0.90 -0.05 -0.13 -0.04 0.88 -0.24 1nylA1 THR 248 H 0.13 0.07 0.08 -0.55 8.28 8.00 1nylA1 THR 248 HA -0.02 0.19 0.63 -0.75 4.39 4.43 1nylA1 THR 248 HB 0.09 -0.07 0.19 -0.04 4.32 4.49 1nylA1 THR 248 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.08 1nylA1 ILE 249 H -0.07 0.45 0.17 -0.55 8.25 8.25 1nylA1 ILE 249 HA 0.03 0.10 0.79 -0.75 4.18 4.34 1nylA1 ILE 249 HB -0.35 -0.08 -0.26 -0.04 1.89 1.17 1nylA1 ILE 249 HG12 -0.21 0.07 -0.03 -0.04 1.49 1.28 1nylA1 ILE 249 HG13 -0.09 0.01 0.05 -0.04 1.21 1.13 1nylA1 ILE 249 HG23 -0.21 0.06 -0.16 -0.04 0.93 0.58 1nylA1 ILE 249 HD13 -0.16 -0.03 -0.03 -0.04 0.88 0.62 1nylA1 PRO 250 HA -0.02 0.06 0.47 -0.51 4.44 4.45 1nylA1 PRO 250 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 1nylA1 PRO 250 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1nylA1 PRO 250 HG2 -0.05 -0.14 0.17 -0.04 2.03 1.97 1nylA1 PRO 250 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1nylA1 PRO 250 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 1nylA1 PRO 250 HD3 0.01 0.09 0.14 -0.04 3.65 3.84 1nylA1 VAL 251 H -0.05 0.09 0.06 -0.55 8.24 7.80 1nylA1 VAL 251 HA -0.01 0.20 0.83 -0.75 4.13 4.40 1nylA1 VAL 251 HB 0.02 0.04 -0.03 -0.04 2.12 2.12 1nylA1 VAL 251 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1nylA1 VAL 251 HG23 -0.06 -0.03 -0.02 -0.04 0.95 0.80 1nylA1 HIS 252 H 0.07 0.18 0.04 -0.55 8.41 8.15 1nylA1 HIS 252 HA -0.11 0.18 0.82 -0.75 4.63 4.76 1nylA1 HIS 252 HB2 -0.09 0.09 -0.13 -0.04 3.26 3.09 1nylA1 HIS 252 HB3 -0.05 -0.04 0.12 -0.04 3.20 3.18 1nylA1 HIS 252 HD2 -0.00 0.31 -0.71 -0.04 6.97 6.52 1nylA1 HIS 252 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68 1nylA1 PRO 253 HA 0.05 0.17 0.43 -0.51 4.44 4.58 1nylA1 PRO 253 HB2 0.07 -0.12 -0.28 -0.04 2.28 1.91 1nylA1 PRO 253 HB3 -0.03 0.54 -0.15 -0.04 2.02 2.35 1nylA1 PRO 253 HG2 -0.06 -0.04 -0.03 -0.04 2.03 1.87 1nylA1 PRO 253 HG3 -0.12 -0.11 -0.24 -0.04 2.03 1.52 1nylA1 PRO 253 HD2 -0.16 0.12 0.13 -0.04 3.68 3.73 1nylA1 PRO 253 HD3 -0.07 0.16 -0.19 -0.04 3.65 3.50 1nylA1 ARG 254 H 0.01 0.32 0.17 -0.55 8.46 8.41 1nylA1 ARG 254 HA 0.03 0.18 0.89 -0.75 4.34 4.68 1nylA1 ARG 254 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.88 1nylA1 ARG 254 HB3 -0.39 -0.02 0.04 -0.04 1.80 1.38 1nylA1 ARG 254 HG2 -0.00 0.14 -0.01 -0.04 1.67 1.76 1nylA1 ARG 254 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.59 1nylA1 ARG 254 HD2 -0.14 -0.08 -0.01 -0.04 3.22 2.96 1nylA1 ARG 254 HD3 -0.05 0.09 -0.16 -0.04 3.22 3.06 1nylA1 GLN 255 H -0.31 0.16 0.13 -0.55 8.47 7.91 1nylA1 GLN 255 HA -0.21 0.45 0.95 -0.75 4.36 4.80 1nylA1 GLN 255 HB2 -0.80 -0.01 -0.02 -0.04 2.15 1.28 1nylA1 GLN 255 HB3 -0.38 -0.06 0.09 -0.04 2.02 1.62 1nylA1 GLN 255 HG2 -0.16 -0.08 -0.37 -0.04 2.40 1.76 1nylA1 GLN 255 HG3 -0.21 0.22 -0.02 -0.04 2.39 2.35 1nylA1 GLN 255 HE21 -0.03 0.28 -0.22 -0.04 6.97 6.96 1nylA1 GLN 255 HE22 -0.08 -0.06 -0.37 -0.04 7.69 7.14 1nylA1 TYR 256 H 0.07 0.48 0.10 -0.55 8.29 8.39 1nylA1 TYR 256 HA 0.08 0.14 0.83 -0.75 4.56 4.86 1nylA1 TYR 256 HB2 0.08 -0.04 -0.08 -0.04 3.06 2.98 1nylA1 TYR 256 HB3 0.17 0.01 -0.03 -0.04 2.98 3.08 1nylA1 TYR 256 HD2 0.12 -0.03 -0.13 -0.04 7.15 7.07 1nylA1 TYR 256 HE2 0.16 0.04 -0.07 -0.04 6.85 6.93 1nylA1 GLU 257 H 0.21 0.15 0.11 -0.55 8.60 8.53 1nylA1 GLU 257 HA 0.01 0.44 1.07 -0.75 4.29 5.05 1nylA1 GLU 257 HB2 0.04 -0.03 -0.00 -0.04 2.09 2.06 1nylA1 GLU 257 HB3 -0.06 -0.03 -0.24 -0.04 1.99 1.62 1nylA1 GLU 257 HG2 -0.02 -0.09 -0.17 -0.04 2.34 2.03 1nylA1 GLU 257 HG3 -0.02 0.03 -0.37 -0.04 2.34 1.94 1nylA1 PHE 258 H -0.43 0.46 0.31 -0.55 8.34 8.12 1nylA1 PHE 258 HA 0.21 0.18 0.78 -0.75 4.62 5.04 1nylA1 PHE 258 HB2 0.09 0.05 0.07 -0.04 3.15 3.33 1nylA1 PHE 258 HB3 0.11 0.03 -0.07 -0.04 3.06 3.09 1nylA1 PHE 258 HD2 0.07 0.16 -0.27 -0.04 7.28 7.19 1nylA1 PHE 258 HE2 0.06 0.04 -0.33 -0.04 7.38 7.11 1nylA1 PHE 258 HZ 0.10 -0.02 -0.13 -0.04 7.32 7.23 1nylA1 SER 259 H 0.27 0.23 0.14 -0.55 8.46 8.55 1nylA1 SER 259 HA 0.03 -0.06 0.87 -0.75 4.49 4.58 1nylA1 SER 259 HB2 0.06 0.11 0.08 -0.04 3.95 4.16 1nylA1 SER 259 HB3 0.06 0.01 0.09 -0.04 3.93 4.04 1nylA1 ARG 260 H 0.03 0.03 0.21 -0.55 8.46 8.18 1nylA1 ARG 260 HA 0.15 0.01 0.46 -0.75 4.34 4.21 1nylA1 LEU 261 H 0.13 0.03 0.20 -0.55 8.37 8.19 1nylA1 LEU 261 HA 0.09 0.18 0.54 -0.75 4.35 4.40 1nylA1 LEU 261 HB2 0.13 0.07 0.14 -0.04 1.64 1.94 1nylA1 LEU 261 HB3 0.13 -0.14 0.18 -0.04 1.64 1.76 1nylA1 LEU 261 HG 0.13 -0.08 -0.41 -0.04 1.64 1.23 1nylA1 LEU 261 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 1nylA1 LEU 261 HD23 0.26 -0.02 -0.16 -0.04 0.89 0.94 1nylA1 ASN 262 H 0.06 0.27 0.13 -0.55 8.53 8.44 1nylA1 ASN 262 HA 0.03 0.12 0.91 -0.75 4.76 5.07 1nylA1 ASN 262 HB2 0.03 0.05 0.02 -0.04 2.88 2.93 1nylA1 ASN 262 HB3 0.03 0.06 0.33 -0.04 2.79 3.17 1nylA1 ASN 262 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 1nylA1 ASN 262 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1nylA1 LEU 263 H 0.05 0.17 -0.08 -0.55 8.37 7.96 1nylA1 LEU 263 HA 0.11 0.15 0.63 -0.75 4.35 4.48 1nylA1 LEU 263 HB2 0.10 -0.10 -0.06 -0.04 1.64 1.53 1nylA1 LEU 263 HB3 0.07 0.03 -0.07 -0.04 1.64 1.63 1nylA1 LEU 263 HG 0.20 -0.04 -0.12 -0.04 1.64 1.64 1nylA1 LEU 263 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1nylA1 LEU 263 HD23 0.09 0.04 -0.18 -0.04 0.89 0.80 1nylA1 GLU 264 H 0.07 0.73 0.27 -0.55 8.60 9.13 1nylA1 GLU 264 HA -0.08 0.09 0.53 -0.75 4.29 4.09 1nylA1 GLU 264 HB2 0.08 -0.30 0.27 -0.04 2.09 2.10 1nylA1 GLU 264 HB3 -0.31 -0.00 0.20 -0.04 1.99 1.84 1nylA1 GLU 264 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.16 1nylA1 GLU 264 HG3 0.01 0.40 -0.12 -0.04 2.34 2.60 1nylA1 TYR 265 H -0.29 0.69 0.39 -0.55 8.29 8.53 1nylA1 TYR 265 HA 0.17 0.10 0.37 -0.75 4.56 4.45 1nylA1 TYR 265 HB2 0.09 0.14 0.06 -0.04 3.06 3.30 1nylA1 TYR 265 HB3 0.13 -0.11 0.29 -0.04 2.98 3.25 1nylA1 TYR 265 HD2 0.10 0.00 -0.11 -0.04 7.15 7.11 1nylA1 TYR 265 HE2 0.06 -0.00 -0.26 -0.04 6.85 6.61 1nylA1 THR 266 H 0.04 0.20 0.00 -0.55 8.28 7.97 1nylA1 THR 266 HA 0.38 0.01 0.40 -0.75 4.39 4.42 1nylA1 THR 266 HB 0.16 0.12 0.15 -0.04 4.32 4.70 1nylA1 THR 266 HG23 0.10 0.18 -0.56 -0.04 1.22 0.89 1nylA1 VAL 267 H 0.05 0.20 0.14 -0.55 8.24 8.08 1nylA1 VAL 267 HA -0.11 0.15 0.87 -0.75 4.13 4.28 1nylA1 VAL 267 HB -0.33 -0.09 0.02 -0.04 2.12 1.68 1nylA1 VAL 267 HG13 -0.30 0.01 -0.24 -0.04 0.97 0.40 1nylA1 VAL 267 HG23 -0.10 0.01 -0.01 -0.04 0.95 0.81 1nylA1 MET 268 H -0.10 0.17 0.08 -0.55 8.47 8.07 1nylA1 MET 268 HA -0.25 0.20 0.88 -0.75 4.52 4.59 1nylA1 MET 268 HB2 -0.08 0.07 0.05 -0.04 2.15 2.15 1nylA1 MET 268 HB3 -0.07 0.00 0.23 -0.04 2.03 2.15 1nylA1 MET 268 HG2 -0.06 0.08 0.12 -0.04 2.63 2.73 1nylA1 MET 268 HG3 -0.36 -0.07 0.12 -0.04 2.56 2.21 1nylA1 MET 268 HE3 0.06 0.00 -0.05 -0.04 2.10 2.07 1nylA1 SER 269 H -0.17 0.14 -0.19 -0.55 8.46 7.70 1nylA1 SER 269 HA -0.04 0.31 0.96 -0.75 4.49 4.96 1nylA1 SER 269 HB2 -0.40 -0.13 -0.01 -0.04 3.95 3.37 1nylA1 SER 269 HB3 -0.11 -0.08 0.16 -0.04 3.93 3.86 1nylA1 LYS 270 H -0.01 0.15 0.17 -0.55 8.42 8.18 1nylA1 LYS 270 HA 0.12 0.17 0.69 -0.75 4.32 4.55 1nylA1 ARG 271 H -0.01 0.05 0.10 -0.55 8.46 8.04 1nylA1 ARG 271 HA 0.03 0.15 0.34 -0.75 4.34 4.10 1nylA1 LYS 272 H -0.42 -0.04 -0.24 -0.55 8.42 7.17 1nylA1 LYS 272 HA -0.37 0.13 0.34 -0.75 4.32 3.66 1nylA1 LEU 273 H -0.14 0.11 -0.26 -0.55 8.37 7.52 1nylA1 LEU 273 HA -0.05 0.02 0.29 -0.75 4.35 3.85 1nylA1 LEU 273 HB2 0.22 0.01 0.19 -0.04 1.64 2.02 1nylA1 LEU 273 HB3 0.15 -0.03 0.01 -0.04 1.64 1.73 1nylA1 LEU 273 HG 0.03 0.30 0.18 -0.04 1.64 2.10 1nylA1 LEU 273 HD13 0.34 -0.03 0.03 -0.04 0.93 1.23 1nylA1 LEU 273 HD23 0.04 0.01 0.06 -0.04 0.89 0.96 1nylA1 ASN 274 H 0.11 0.57 -0.04 -0.55 8.53 8.62 1nylA1 ASN 274 HA 0.01 -0.09 0.28 -0.75 4.76 4.21 1nylA1 LEU 275 H -0.04 0.46 -0.48 -0.55 8.37 7.76 1nylA1 LEU 275 HA -0.05 0.01 0.40 -0.75 4.35 3.95 1nylA1 LEU 275 HB2 0.01 0.17 0.24 -0.04 1.64 2.01 1nylA1 LEU 275 HB3 -0.03 -0.09 0.20 -0.04 1.64 1.67 1nylA1 LEU 275 HG 0.02 -0.07 0.04 -0.04 1.64 1.58 1nylA1 LEU 275 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.92 1nylA1 LEU 275 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.74 1nylA1 LEU 276 H -0.08 0.26 0.07 -0.55 8.37 8.07 1nylA1 LEU 276 HA -0.21 -0.03 0.23 -0.75 4.35 3.60 1nylA1 LEU 276 HB2 -0.14 0.15 0.17 -0.04 1.64 1.77 1nylA1 LEU 276 HB3 -0.10 -0.05 -0.11 -0.04 1.64 1.35 1nylA1 LEU 276 HG 0.07 0.04 -0.03 -0.04 1.64 1.67 1nylA1 LEU 276 HD13 0.11 0.06 0.01 -0.04 0.93 1.07 1nylA1 LEU 276 HD23 0.12 -0.05 -0.05 -0.04 0.89 0.86 1nylA1 VAL 277 H -0.39 0.31 -0.22 -0.55 8.24 7.39 1nylA1 VAL 277 HA -0.34 -0.08 0.31 -0.75 4.13 3.26 1nylA1 VAL 277 HB -0.61 0.16 0.01 -0.04 2.12 1.63 1nylA1 VAL 277 HG13 -0.50 -0.05 -0.12 -0.04 0.97 0.26 1nylA1 VAL 277 HG23 -1.88 0.00 -0.20 -0.04 0.95 -1.17 1nylA1 THR 278 H -0.18 0.62 -0.16 -0.55 8.28 8.01 1nylA1 THR 278 HA -0.07 -0.03 0.76 -0.75 4.39 4.30 1nylA1 THR 278 HB -0.03 -0.09 0.19 -0.04 4.32 4.35 1nylA1 THR 278 HG23 0.00 -0.04 0.06 -0.04 1.22 1.20 1nylA1 ASP 279 H -0.09 -0.12 0.17 -0.55 8.40 7.82 1nylA1 ASP 279 HA -0.05 -0.01 0.35 -0.75 4.63 4.17 1nylA1 ASP 279 HB2 -0.44 0.18 -0.42 -0.04 2.71 1.99 1nylA1 ASP 279 HB3 -0.77 -0.11 0.03 -0.04 2.70 1.80 1nylA1 LYS 280 H -0.04 0.10 0.32 -0.55 8.42 8.25 1nylA1 LYS 280 HA 0.01 0.12 0.46 -0.75 4.32 4.16 1nylA1 HIS 281 H 0.11 0.28 -0.29 -0.55 8.41 7.96 1nylA1 HIS 281 HA -0.03 0.13 0.45 -0.75 4.63 4.42 1nylA1 HIS 281 HB2 -0.05 -0.03 -0.02 -0.04 3.26 3.13 1nylA1 HIS 281 HB3 -0.04 -0.02 0.08 -0.04 3.20 3.17 1nylA1 HIS 281 HD2 -0.02 0.28 -0.33 -0.04 6.97 6.85 1nylA1 HIS 281 HE1 0.03 -0.07 -0.02 -0.04 7.75 7.64 1nylA1 VAL 282 H 0.02 0.14 -0.50 -0.55 8.24 7.35 1nylA1 VAL 282 HA 0.01 0.13 0.41 -0.75 4.13 3.92 1nylA1 VAL 282 HB -0.07 0.05 -0.07 -0.04 2.12 1.99 1nylA1 VAL 282 HG13 -0.03 0.05 -0.14 -0.04 0.97 0.81 1nylA1 VAL 282 HG23 -0.13 -0.05 -0.35 -0.04 0.95 0.38 1nylA1 GLU 283 H 0.02 0.15 0.01 -0.55 8.60 8.24 1nylA1 GLU 283 HA 0.02 0.18 0.64 -0.75 4.29 4.37 1nylA1 GLU 283 HB2 0.07 -0.04 0.14 -0.04 2.09 2.23 1nylA1 GLU 283 HB3 0.07 0.01 0.17 -0.04 1.99 2.19 1nylA1 GLU 283 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 1nylA1 GLU 283 HG3 0.06 0.01 -0.08 -0.04 2.34 2.28 1nylA1 GLY 284 H -0.08 0.54 -0.46 -0.55 8.43 7.87 1nylA1 GLY 284 HA2 -0.18 0.10 0.29 -0.51 4.01 3.72 1nylA1 GLY 284 HA3 -0.01 0.10 0.63 -0.51 4.01 4.22 1nylA1 TRP 285 H 0.23 0.16 0.14 -0.55 7.97 7.95 1nylA1 TRP 285 HA 0.03 0.14 0.55 -0.75 4.62 4.59 1nylA1 TRP 285 HB2 -0.05 0.02 0.09 -0.04 3.23 3.25 1nylA1 TRP 285 HB3 0.02 -0.04 -0.01 -0.04 3.23 3.16 1nylA1 TRP 285 HD1 0.20 0.04 0.04 -0.04 7.22 7.45 1nylA1 TRP 285 HE1 0.13 0.08 -0.01 -0.04 10.20 10.35 1nylA1 TRP 285 HE3 0.15 -0.03 -0.00 -0.04 7.59 7.67 1nylA1 TRP 285 HZ2 0.06 0.08 0.00 -0.04 7.44 7.54 1nylA1 TRP 285 HZ3 0.11 -0.02 -0.02 -0.04 7.13 7.15 1nylA1 TRP 285 HH2 0.05 -0.01 -0.01 -0.04 7.19 7.18 1nylA1 ASP 286 H 0.08 0.14 -0.05 -0.55 8.40 8.02 1nylA1 ASP 286 HA -0.03 -0.01 0.30 -0.75 4.63 4.14 1nylA1 ASP 286 HB2 -0.09 0.14 -0.06 -0.04 2.71 2.66 1nylA1 ASP 286 HB3 -0.10 -0.08 -0.06 -0.04 2.70 2.43 1nylA1 ASP 287 H -0.00 0.02 -0.94 -0.55 8.40 6.93 1nylA1 ASP 287 HA -0.03 0.11 0.25 -0.75 4.63 4.21 1nylA1 ASP 287 HB2 -0.02 -0.01 -0.26 -0.04 2.71 2.37 1nylA1 ASP 287 HB3 -0.04 0.02 -0.09 -0.04 2.70 2.54 1nylA1 PRO 288 HA -0.21 0.38 0.47 -0.51 4.44 4.57 1nylA1 PRO 288 HB2 -1.61 0.00 -0.01 -0.04 2.28 0.61 1nylA1 PRO 288 HB3 -0.53 0.09 0.05 -0.04 2.02 1.59 1nylA1 PRO 288 HG2 -0.13 0.02 0.01 -0.04 2.03 1.89 1nylA1 PRO 288 HG3 -0.14 0.10 -0.10 -0.04 2.03 1.85 1nylA1 PRO 288 HD2 -0.09 0.05 0.15 -0.04 3.68 3.75 1nylA1 PRO 288 HD3 -0.03 0.05 0.16 -0.04 3.65 3.79 1nylA1 ARG 289 H -0.16 -0.06 -0.35 -0.55 8.46 7.33 1nylA1 ARG 289 HA -0.12 0.21 0.66 -0.75 4.34 4.34 1nylA1 ARG 289 HB2 -0.03 -0.11 0.01 -0.04 1.90 1.73 1nylA1 ARG 289 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.73 1nylA1 ARG 289 HG2 0.08 0.16 0.06 -0.04 1.67 1.92 1nylA1 ARG 289 HG3 0.12 -0.07 -0.06 -0.04 1.67 1.62 1nylA1 ARG 289 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1nylA1 ARG 289 HD3 0.15 0.09 -0.28 -0.04 3.22 3.14 1nylA1 MET 290 H -0.07 0.18 -0.37 -0.55 8.47 7.67 1nylA1 MET 290 HA 0.01 0.07 0.50 -0.75 4.52 4.35 1nylA1 MET 290 HB2 0.01 0.28 0.04 -0.04 2.15 2.43 1nylA1 MET 290 HB3 0.09 -0.22 0.11 -0.04 2.03 1.96 1nylA1 MET 290 HG2 -0.04 -0.10 -0.05 -0.04 2.63 2.40 1nylA1 MET 290 HG3 -0.01 0.06 0.08 -0.04 2.56 2.65 1nylA1 MET 290 HE3 -0.15 -0.02 -0.02 -0.04 2.10 1.87 1nylA1 PRO 291 HA -0.01 0.27 0.61 -0.51 4.44 4.80 1nylA1 PRO 291 HB2 0.05 -0.18 0.18 -0.04 2.28 2.30 1nylA1 PRO 291 HB3 0.05 0.13 0.11 -0.04 2.02 2.27 1nylA1 PRO 291 HG2 0.12 -0.09 0.01 -0.04 2.03 2.03 1nylA1 PRO 291 HG3 0.06 0.13 0.15 -0.04 2.03 2.33 1nylA1 PRO 291 HD2 0.11 0.05 0.23 -0.04 3.68 4.02 1nylA1 PRO 291 HD3 0.08 0.21 0.22 -0.04 3.65 4.13 1nylA1 THR 292 H 0.10 0.15 -0.38 -0.55 8.28 7.60 1nylA1 THR 292 HA 0.21 -0.06 0.71 -0.75 4.39 4.50 1nylA1 THR 292 HB 0.11 0.00 0.02 -0.04 4.32 4.41 1nylA1 THR 292 HG23 0.40 -0.01 -0.04 -0.04 1.22 1.53 1nylA1 ILE 293 H 0.09 0.55 0.21 -0.55 8.25 8.56 1nylA1 ILE 293 HA 0.04 0.11 0.26 -0.75 4.18 3.84 1nylA1 ILE 293 HB 0.03 -0.03 0.11 -0.04 1.89 1.95 1nylA1 ILE 293 HG12 0.19 0.03 -0.10 -0.04 1.49 1.57 1nylA1 ILE 293 HG13 0.15 -0.00 -0.26 -0.04 1.21 1.05 1nylA1 ILE 293 HG23 0.02 0.03 -0.19 -0.04 0.93 0.75 1nylA1 ILE 293 HD13 0.19 0.00 -0.11 -0.04 0.88 0.92 1nylA1 SER 294 H -0.10 0.09 -0.10 -0.55 8.46 7.81 1nylA1 SER 294 HA -0.30 0.11 0.36 -0.75 4.49 3.91 1nylA1 SER 294 HB2 -0.21 0.06 0.02 -0.04 3.95 3.77 1nylA1 SER 294 HB3 -0.23 -0.01 0.07 -0.04 3.93 3.71 1nylA1 GLY 295 H -0.05 -0.03 -0.51 -0.55 8.43 7.29 1nylA1 GLY 295 HA2 -0.08 0.46 0.34 -0.51 4.01 4.21 1nylA1 GLY 295 HA3 -0.04 0.09 0.12 -0.51 4.01 3.66 1nylA1 LEU 296 H -0.09 0.43 -0.18 -0.55 8.37 7.99 1nylA1 LEU 296 HA -0.13 0.15 0.45 -0.75 4.35 4.07 1nylA1 LEU 296 HB2 -0.04 0.04 0.01 -0.04 1.64 1.61 1nylA1 LEU 296 HB3 -0.34 -0.08 0.00 -0.04 1.64 1.18 1nylA1 LEU 296 HG -0.09 0.35 -0.21 -0.04 1.64 1.65 1nylA1 LEU 296 HD13 -0.09 -0.05 -0.19 -0.04 0.93 0.55 1nylA1 LEU 296 HD23 -0.35 0.00 -0.06 -0.04 0.89 0.44 1nylA1 ARG 297 H -0.16 0.36 -0.33 -0.55 8.46 7.78 1nylA1 ARG 297 HA 0.04 0.24 0.44 -0.75 4.34 4.31 1nylA1 ARG 297 HB2 -0.77 -0.01 0.05 -0.04 1.90 1.13 1nylA1 ARG 297 HB3 -0.36 0.09 0.12 -0.04 1.80 1.61 1nylA1 ARG 297 HG2 -0.22 0.00 -0.15 -0.04 1.67 1.26 1nylA1 ARG 297 HG3 -0.19 0.07 0.02 -0.04 1.67 1.53 1nylA1 ARG 297 HD2 -0.61 0.00 -0.04 -0.04 3.22 2.53 1nylA1 ARG 297 HD3 -2.12 -0.03 -0.05 -0.04 3.22 0.98 1nylA1 ARG 298 H -0.11 0.41 -0.10 -0.55 8.46 8.11 1nylA1 ARG 298 HA -0.05 0.00 0.43 -0.75 4.34 3.97 1nylA1 ARG 298 HB2 -0.09 0.18 0.18 -0.04 1.90 2.12 1nylA1 ARG 298 HB3 -0.07 0.04 -0.04 -0.04 1.80 1.69 1nylA1 ARG 298 HG2 -0.07 -0.02 0.08 -0.04 1.67 1.61 1nylA1 ARG 298 HG3 -0.08 -0.03 0.00 -0.04 1.67 1.52 1nylA1 ARG 298 HD2 -0.02 0.09 0.19 -0.04 3.22 3.44 1nylA1 ARG 298 HD3 -0.06 -0.28 0.12 -0.04 3.22 2.97 1nylA1 ARG 299 H -0.02 0.12 -0.82 -0.55 8.46 7.19 1nylA1 ARG 299 HA -0.07 0.00 0.49 -0.75 4.34 4.01 1nylA1 ARG 299 HB2 -0.08 0.16 0.21 -0.04 1.90 2.15 1nylA1 ARG 299 HB3 0.15 0.15 0.18 -0.04 1.80 2.24 1nylA1 ARG 299 HG2 0.10 -0.02 0.08 -0.04 1.67 1.79 1nylA1 ARG 299 HG3 0.15 -0.09 -0.02 -0.04 1.67 1.67 1nylA1 ARG 299 HD2 -0.17 -0.08 0.06 -0.04 3.22 2.99 1nylA1 ARG 299 HD3 -0.34 0.11 0.09 -0.04 3.22 3.05 1nylA1 GLY 300 H 0.09 0.33 -0.25 -0.55 8.43 8.06 1nylA1 GLY 300 HA2 0.07 0.08 0.22 -0.51 4.01 3.88 1nylA1 GLY 300 HA3 0.03 0.10 0.79 -0.51 4.01 4.42 1nylA1 TYR 301 H 0.32 0.31 0.04 -0.55 8.29 8.42 1nylA1 TYR 301 HA 0.02 -0.06 0.39 -0.75 4.56 4.16 1nylA1 TYR 301 HB2 0.07 0.24 -0.05 -0.04 3.06 3.28 1nylA1 TYR 301 HB3 0.12 -0.06 -0.17 -0.04 2.98 2.84 1nylA1 TYR 301 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.07 1nylA1 TYR 301 HE2 -0.09 0.10 -0.08 -0.04 6.85 6.74 1nylA1 THR 302 H 0.06 0.03 0.18 -0.55 8.28 8.00 1nylA1 THR 302 HA 0.21 0.31 0.78 -0.75 4.39 4.94 1nylA1 THR 302 HB -0.06 -0.05 0.13 -0.04 4.32 4.30 1nylA1 THR 302 HG23 -0.01 0.08 0.00 -0.04 1.22 1.25 1nylA1 ALA 303 H -0.41 0.26 0.16 -0.55 8.40 7.86 1nylA1 ALA 303 HA -0.98 0.05 0.40 -0.75 4.34 3.06 1nylA1 ALA 303 HB3 -1.21 0.05 0.11 -0.04 1.41 0.33 1nylA1 ALA 304 H -0.25 0.13 -0.03 -0.55 8.40 7.70 1nylA1 ALA 304 HA -0.17 0.12 0.38 -0.75 4.34 3.92 1nylA1 ALA 304 HB3 -0.11 0.03 0.05 -0.04 1.41 1.33 1nylA1 SER 305 H -0.08 0.01 -0.52 -0.55 8.46 7.33 1nylA1 SER 305 HA -0.00 0.10 0.32 -0.75 4.49 4.15 1nylA1 SER 305 HB2 -0.02 0.02 -0.17 -0.04 3.95 3.74 1nylA1 SER 305 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.86 1nylA1 ILE 306 H 0.02 0.50 -0.09 -0.55 8.25 8.13 1nylA1 ILE 306 HA 0.16 0.01 0.38 -0.75 4.18 3.98 1nylA1 ILE 306 HB 0.05 0.13 0.08 -0.04 1.89 2.11 1nylA1 ILE 306 HG12 0.19 0.24 -0.02 -0.04 1.49 1.86 1nylA1 ILE 306 HG13 0.27 -0.03 -0.08 -0.04 1.21 1.33 1nylA1 ILE 306 HG23 0.19 -0.03 -0.08 -0.04 0.93 0.96 1nylA1 ILE 306 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1nylA1 ARG 307 H -0.03 0.57 -0.14 -0.55 8.46 8.31 1nylA1 ARG 307 HA 0.09 -0.01 0.40 -0.75 4.34 4.07 1nylA1 ARG 307 HB2 -0.09 0.11 0.18 -0.04 1.90 2.06 1nylA1 ARG 307 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.67 1nylA1 ARG 307 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 1nylA1 ARG 307 HG3 0.00 -0.10 0.03 -0.04 1.67 1.57 1nylA1 ARG 307 HD2 -0.55 0.20 0.09 -0.04 3.22 2.92 1nylA1 ARG 307 HD3 -0.34 0.03 0.00 -0.04 3.22 2.87 1nylA1 GLU 308 H 0.02 0.64 -0.07 -0.55 8.60 8.64 1nylA1 GLU 308 HA 0.01 0.01 0.35 -0.75 4.29 3.91 1nylA1 GLU 308 HB2 -0.00 0.00 0.10 -0.04 2.09 2.15 1nylA1 GLU 308 HB3 0.03 0.12 0.14 -0.04 1.99 2.24 1nylA1 GLU 308 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 1nylA1 GLU 308 HG3 0.06 -0.02 -0.25 -0.04 2.34 2.08 1nylA1 PHE 309 H 0.22 0.34 -0.61 -0.55 8.34 7.73 1nylA1 PHE 309 HA 0.03 -0.00 0.43 -0.75 4.62 4.33 1nylA1 PHE 309 HB2 0.07 0.06 0.13 -0.04 3.15 3.36 1nylA1 PHE 309 HB3 0.05 0.37 0.26 -0.04 3.06 3.70 1nylA1 PHE 309 HD2 0.06 0.08 -0.10 -0.04 7.28 7.27 1nylA1 PHE 309 HE2 0.06 -0.06 -0.13 -0.04 7.38 7.21 1nylA1 PHE 309 HZ 0.05 -0.04 -0.11 -0.04 7.32 7.18 1nylA1 CYS 310 H 0.14 0.66 0.05 -0.55 8.50 8.80 1nylA1 CYS 310 HA -0.17 -0.10 0.31 -0.75 4.58 3.87 1nylA1 CYS 310 HB2 0.05 0.36 0.21 -0.04 2.97 3.55 1nylA1 CYS 310 HB3 -0.02 -0.06 -0.05 -0.04 2.97 2.79 1nylA1 LYS 311 H -0.04 0.33 -0.85 -0.55 8.42 7.31 1nylA1 LYS 311 HA -0.06 0.01 0.47 -0.75 4.32 3.99 1nylA1 LYS 311 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.83 1nylA1 LYS 311 HB3 -0.02 0.36 0.12 -0.04 1.79 2.20 1nylA1 LYS 311 HG2 -0.03 -0.03 -0.15 -0.04 1.46 1.21 1nylA1 LYS 311 HG3 -0.03 -0.06 0.06 -0.04 1.46 1.39 1nylA1 LYS 311 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1nylA1 LYS 311 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1nylA1 LYS 311 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1nylA1 LYS 311 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1nylA1 ARG 312 H -0.16 0.66 0.04 -0.55 8.46 8.45 1nylA1 ARG 312 HA -0.06 0.13 0.74 -0.75 4.34 4.40 1nylA1 ILE 313 H -0.33 0.34 -0.14 -0.55 8.25 7.58 1nylA1 ILE 313 HA -0.14 0.10 0.50 -0.75 4.18 3.89 1nylA1 ILE 313 HB -0.17 -0.08 0.08 -0.04 1.89 1.69 1nylA1 ILE 313 HG12 -0.37 0.12 -0.01 -0.04 1.49 1.19 1nylA1 ILE 313 HG13 -0.16 0.06 -0.30 -0.04 1.21 0.77 1nylA1 ILE 313 HG23 -0.93 0.02 -0.09 -0.04 0.93 -0.11 1nylA1 ILE 313 HD13 -0.18 -0.04 -0.07 -0.04 0.88 0.55 1nylA1 GLY 314 H -0.09 -0.01 -0.44 -0.55 8.43 7.33 1nylA1 GLY 314 HA2 -0.00 0.12 0.61 -0.51 4.01 4.23 1nylA1 GLY 314 HA3 -0.03 -0.05 0.20 -0.51 4.01 3.62 1nylA1 VAL 315 H -0.05 0.09 -0.09 -0.55 8.24 7.64 1nylA1 VAL 315 HA -0.02 0.06 0.35 -0.75 4.13 3.77 1nylA1 LYS 317 HA -0.01 -0.03 0.19 -0.75 4.32 3.72 1nylA1 GLN 318 H 0.00 0.39 0.25 -0.55 8.47 8.57 1nylA1 GLN 318 HA 0.00 0.05 0.31 -0.75 4.36 3.97 1nylA1 GLN 318 HB2 0.01 -0.15 0.14 -0.04 2.15 2.11 1nylA1 GLN 318 HB3 0.01 0.36 0.11 -0.04 2.02 2.46 1nylA1 GLN 318 HG2 0.01 0.04 -0.31 -0.04 2.40 2.10 1nylA1 GLN 318 HG3 0.01 -0.11 -0.58 -0.04 2.39 1.67 1nylA1 GLN 318 HE21 0.01 0.01 -0.10 -0.04 6.97 6.85 1nylA1 GLN 318 HE22 0.01 -0.08 -0.15 -0.04 7.69 7.44 1nylA1 ASP 319 H 0.01 0.21 0.04 -0.55 8.40 8.11 1nylA1 ASP 319 HA 0.00 0.12 0.57 -0.75 4.63 4.57 1nylA1 ASN 320 H 0.01 0.65 -0.59 -0.55 8.53 8.05 1nylA1 ASN 320 HA 0.02 0.05 0.25 -0.75 4.76 4.32 1nylA1 ASN 320 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1nylA1 ASN 320 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 1nylA1 ASN 320 HD21 0.02 -0.04 0.06 -0.04 7.03 7.03 1nylA1 ASN 320 HD22 0.03 -0.02 0.18 -0.04 7.74 7.88 1nylA1 THR 321 H 0.02 0.66 0.31 -0.55 8.28 8.73 1nylA1 THR 321 HA 0.03 0.18 0.98 -0.75 4.39 4.82 1nylA1 THR 321 HB 0.01 0.02 0.13 -0.04 4.32 4.43 1nylA1 THR 321 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 1nylA1 ILE 322 H 0.05 0.17 0.04 -0.55 8.25 7.97 1nylA1 ILE 322 HA 0.07 -0.02 0.44 -0.75 4.18 3.92 1nylA1 ILE 322 HB 0.12 0.06 0.02 -0.04 1.89 2.05 1nylA1 ILE 322 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.43 1nylA1 ILE 322 HG13 0.06 0.01 0.01 -0.04 1.21 1.25 1nylA1 ILE 322 HG23 0.28 -0.03 -0.19 -0.04 0.93 0.94 1nylA1 ILE 322 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1nylA1 GLU 323 H 0.10 0.11 0.26 -0.55 8.60 8.53 1nylA1 GLU 323 HA 0.11 0.17 0.85 -0.75 4.29 4.66 1nylA1 GLU 323 HB2 0.10 -0.10 0.11 -0.04 2.09 2.16 1nylA1 GLU 323 HB3 0.13 -0.02 0.18 -0.04 1.99 2.24 1nylA1 GLU 323 HG2 0.06 0.13 0.06 -0.04 2.34 2.56 1nylA1 GLU 323 HG3 0.07 0.02 0.14 -0.04 2.34 2.53 1nylA1 MET 324 H 0.22 0.23 0.17 -0.55 8.47 8.55 1nylA1 MET 324 HA 0.11 0.09 0.40 -0.75 4.52 4.37 1nylA1 MET 324 HB2 0.19 -0.01 0.14 -0.04 2.15 2.42 1nylA1 MET 324 HB3 0.08 0.02 -0.00 -0.04 2.03 2.08 1nylA1 MET 324 HG2 0.23 0.35 0.06 -0.04 2.63 3.23 1nylA1 MET 324 HG3 0.13 0.03 0.08 -0.04 2.56 2.76 1nylA1 MET 324 HE3 0.03 -0.04 0.04 -0.04 2.10 2.09 1nylA1 ALA 325 H 0.11 0.10 -0.23 -0.55 8.40 7.83 1nylA1 ALA 325 HA 0.06 0.09 0.34 -0.75 4.34 4.07 1nylA1 ALA 325 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1nylA1 SER 326 H 0.13 0.32 -0.38 -0.55 8.46 7.98 1nylA1 SER 326 HA 0.13 0.08 0.43 -0.75 4.49 4.38 1nylA1 SER 326 HB2 0.35 0.03 0.05 -0.04 3.95 4.35 1nylA1 SER 326 HB3 0.22 0.04 0.02 -0.04 3.93 4.16 1nylA1 LEU 327 H 0.12 0.23 -0.07 -0.55 8.37 8.10 1nylA1 LEU 327 HA -0.20 0.06 0.45 -0.75 4.35 3.91 1nylA1 LEU 327 HB2 -0.23 -0.03 0.11 -0.04 1.64 1.45 1nylA1 LEU 327 HB3 -0.07 0.09 0.03 -0.04 1.64 1.65 1nylA1 LEU 327 HG -1.20 -0.04 -0.02 -0.04 1.64 0.34 1nylA1 LEU 327 HD13 -0.32 0.01 -0.05 -0.04 0.93 0.52 1nylA1 LEU 327 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.58 1nylA1 GLU 328 H 0.06 0.70 -0.02 -0.55 8.60 8.79 1nylA1 GLU 328 HA 0.06 0.06 0.35 -0.75 4.29 4.00 1nylA1 GLU 328 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 1nylA1 GLU 328 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 1nylA1 GLU 328 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1nylA1 GLU 328 HG3 0.07 0.04 -0.03 -0.04 2.34 2.37 1nylA1 SER 329 H 0.05 0.70 -0.20 -0.55 8.46 8.47 1nylA1 SER 329 HA -0.00 -0.04 0.37 -0.75 4.49 4.07 1nylA1 SER 329 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 1nylA1 SER 329 HB3 0.07 0.12 0.20 -0.04 3.93 4.28 1nylA1 CYS 330 H 0.07 0.42 -0.24 -0.55 8.50 8.21 1nylA1 CYS 330 HA 0.02 0.02 0.35 -0.75 4.58 4.22 1nylA1 CYS 330 HB2 0.10 0.10 0.11 -0.04 2.97 3.24 1nylA1 CYS 330 HB3 0.08 0.01 0.04 -0.04 2.97 3.06 1nylA1 ILE 331 H -0.08 0.43 -0.22 -0.55 8.25 7.83 1nylA1 ILE 331 HA -0.19 0.00 0.56 -0.75 4.18 3.79 1nylA1 ILE 331 HB -0.65 -0.04 0.04 -0.04 1.89 1.20 1nylA1 ILE 331 HG12 -0.89 0.05 -0.16 -0.04 1.49 0.45 1nylA1 ILE 331 HG13 -0.44 0.02 -0.29 -0.04 1.21 0.46 1nylA1 ILE 331 HG23 -0.44 0.06 0.05 -0.04 0.93 0.56 1nylA1 ILE 331 HD13 -0.24 -0.05 0.07 -0.04 0.88 0.62 1nylA1 ARG 332 H -0.17 0.69 0.03 -0.55 8.46 8.45 1nylA1 ARG 332 HA -0.49 0.04 0.32 -0.75 4.34 3.45 1nylA1 ARG 332 HB2 -0.10 0.06 0.05 -0.04 1.90 1.87 1nylA1 ARG 332 HB3 -0.08 -0.01 0.10 -0.04 1.80 1.76 1nylA1 ARG 332 HG2 -0.05 -0.06 -0.16 -0.04 1.67 1.35 1nylA1 ARG 332 HG3 0.00 0.14 0.00 -0.04 1.67 1.78 1nylA1 ARG 332 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 1nylA1 ARG 332 HD3 0.09 -0.34 -0.00 -0.04 3.22 2.93 1nylA1 GLU 333 H -0.10 0.64 -0.12 -0.55 8.60 8.46 1nylA1 GLU 333 HA -0.06 -0.03 0.33 -0.75 4.29 3.77 1nylA1 GLU 333 HB2 -0.03 0.15 0.13 -0.04 2.09 2.29 1nylA1 GLU 333 HB3 -0.04 0.09 0.04 -0.04 1.99 2.03 1nylA1 GLU 333 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.21 1nylA1 GLU 333 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 1nylA1 ASP 334 H -0.14 0.32 -0.43 -0.55 8.40 7.60 1nylA1 ASP 334 HA -0.08 0.05 0.51 -0.75 4.63 4.36 1nylA1 ASP 334 HB2 -0.08 0.10 0.13 -0.04 2.71 2.82 1nylA1 ASP 334 HB3 -0.14 0.03 0.21 -0.04 2.70 2.77 1nylA1 LEU 335 H -0.31 0.83 0.08 -0.55 8.37 8.44 1nylA1 LEU 335 HA -0.10 0.01 0.52 -0.75 4.35 4.02 1nylA1 LEU 335 HB2 -0.57 0.17 0.11 -0.04 1.64 1.31 1nylA1 LEU 335 HB3 -0.58 -0.01 -0.03 -0.04 1.64 0.97 1nylA1 LEU 335 HG 0.03 -0.01 -0.02 -0.04 1.64 1.59 1nylA1 LEU 335 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1nylA1 LEU 335 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.63 1nylA1 ASN 336 H -0.23 0.35 -0.53 -0.55 8.53 7.57 1nylA1 ASN 336 HA 0.24 0.02 0.41 -0.75 4.76 4.67 1nylA1 ASN 336 HB2 -0.06 0.09 0.02 -0.04 2.88 2.89 1nylA1 ASN 336 HB3 -0.02 0.17 0.07 -0.04 2.79 2.96 1nylA1 ASN 336 HD21 0.05 -0.07 -0.03 -0.04 7.03 6.94 1nylA1 ASN 336 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 1nylA1 GLU 337 H 0.00 0.29 -0.35 -0.55 8.60 7.99 1nylA1 GLU 337 HA 0.18 0.14 0.83 -0.75 4.29 4.68 1nylA1 GLU 337 HB2 -0.01 0.12 0.10 -0.04 2.09 2.25 1nylA1 GLU 337 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 1nylA1 GLU 337 HG2 0.01 0.08 -0.04 -0.04 2.34 2.36 1nylA1 GLU 337 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.26 1nylA1 ASN 338 H 0.03 0.10 -0.10 -0.55 8.53 8.02 1nylA1 ASN 338 HA -0.00 0.21 0.98 -0.75 4.76 5.19 1nylA1 ASN 338 HB2 -0.03 0.02 0.04 -0.04 2.88 2.87 1nylA1 ASN 338 HB3 -0.03 -0.03 0.10 -0.04 2.79 2.79 1nylA1 ASN 338 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1nylA1 ASN 338 HD22 -0.04 0.48 0.11 -0.04 7.74 8.25 1nylA1 ALA 339 H 0.10 0.35 0.02 -0.55 8.40 8.32 1nylA1 ALA 339 HA -0.05 0.24 0.82 -0.75 4.34 4.59 1nylA1 ALA 339 HB3 0.18 -0.03 -0.09 -0.04 1.41 1.43 1nylA1 PRO 340 HA 0.09 0.34 0.55 -0.51 4.44 4.90 1nylA1 PRO 340 HB2 -0.10 -0.04 0.08 -0.04 2.28 2.18 1nylA1 PRO 340 HB3 0.05 0.02 0.21 -0.04 2.02 2.26 1nylA1 PRO 340 HG2 -0.23 -0.04 0.15 -0.04 2.03 1.87 1nylA1 PRO 340 HG3 -0.05 0.02 0.15 -0.04 2.03 2.10 1nylA1 PRO 340 HD2 -0.47 0.23 0.38 -0.04 3.68 3.78 1nylA1 PRO 340 HD3 -0.13 0.44 0.48 -0.04 3.65 4.41 1nylA1 ARG 341 H 0.09 0.25 0.11 -0.55 8.46 8.36 1nylA1 ARG 341 HA 0.11 0.19 0.85 -0.75 4.34 4.74 1nylA1 ARG 341 HB2 -0.00 -0.03 -0.09 -0.04 1.90 1.74 1nylA1 ARG 341 HB3 0.01 -0.00 -0.14 -0.04 1.80 1.63 1nylA1 ARG 341 HG2 -0.04 -0.10 -0.01 -0.04 1.67 1.48 1nylA1 ARG 341 HG3 -0.01 0.11 0.14 -0.04 1.67 1.87 1nylA1 ARG 341 HD2 -0.12 -0.07 -0.01 -0.04 3.22 2.97 1nylA1 ARG 341 HD3 -0.09 -0.10 -0.01 -0.04 3.22 2.98 1nylA1 ALA 342 H 0.04 0.46 0.42 -0.55 8.40 8.78 1nylA1 ALA 342 HA -0.11 0.05 0.41 -0.75 4.34 3.93 1nylA1 ALA 342 HB3 -0.15 0.04 -0.10 -0.04 1.41 1.17 1nylA1 MET 343 H -0.36 0.16 0.20 -0.55 8.47 7.92 1nylA1 MET 343 HA -0.30 0.18 1.14 -0.75 4.52 4.79 1nylA1 MET 343 HB2 -0.47 0.04 0.12 -0.04 2.15 1.80 1nylA1 MET 343 HB3 -0.31 -0.01 0.08 -0.04 2.03 1.75 1nylA1 MET 343 HG2 -0.20 -0.00 0.01 -0.04 2.63 2.39 1nylA1 MET 343 HG3 -0.27 -0.06 -0.21 -0.04 2.56 1.97 1nylA1 MET 343 HE3 -0.92 0.01 0.01 -0.04 2.10 1.16 1nylA1 ALA 344 H -0.14 0.28 0.10 -0.55 8.40 8.09 1nylA1 ALA 344 HA -0.30 0.14 0.63 -0.75 4.34 4.05 1nylA1 ALA 344 HB3 -0.65 0.05 -0.23 -0.04 1.41 0.54 1nylA1 VAL 345 H -0.12 0.95 0.25 -0.55 8.24 8.77 1nylA1 VAL 345 HA 0.04 0.10 0.84 -0.75 4.13 4.36 1nylA1 VAL 345 HB -0.03 0.03 -0.04 -0.04 2.12 2.04 1nylA1 VAL 345 HG13 -0.01 0.01 -0.59 -0.04 0.97 0.33 1nylA1 VAL 345 HG23 -0.10 0.02 -0.43 -0.04 0.95 0.40 1nylA1 ILE 346 H 0.05 0.04 0.07 -0.55 8.25 7.86 1nylA1 ILE 346 HA -0.09 0.23 0.67 -0.75 4.18 4.24 1nylA1 ILE 346 HB 0.04 -0.07 0.03 -0.04 1.89 1.84 1nylA1 ILE 346 HG12 -0.04 0.07 -0.26 -0.04 1.49 1.22 1nylA1 ILE 346 HG13 0.01 -0.01 -0.26 -0.04 1.21 0.91 1nylA1 ILE 346 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 1nylA1 ILE 346 HD13 0.09 0.01 -0.12 -0.04 0.88 0.82 1nylA1 ASP 347 H 0.01 -0.08 -0.01 -0.55 8.40 7.78 1nylA1 ASP 347 HA -0.04 0.31 0.77 -0.75 4.63 4.93 1nylA1 ASP 347 HB2 0.04 -0.32 0.27 -0.04 2.71 2.66 1nylA1 ASP 347 HB3 0.02 0.08 0.14 -0.04 2.70 2.90 1nylA1 PRO 348 HA 0.06 0.20 0.41 -0.51 4.44 4.59 1nylA1 PRO 348 HB2 -0.43 0.04 -0.00 -0.04 2.28 1.84 1nylA1 PRO 348 HB3 -0.54 -0.00 -0.06 -0.04 2.02 1.37 1nylA1 PRO 348 HG2 -0.46 0.12 -0.02 -0.04 2.03 1.63 1nylA1 PRO 348 HG3 -0.20 -0.07 -0.21 -0.04 2.03 1.51 1nylA1 PRO 348 HD2 -0.19 0.21 -0.00 -0.04 3.68 3.66 1nylA1 PRO 348 HD3 -0.14 0.10 -1.34 -0.04 3.65 2.23 1nylA1 VAL 349 H 0.25 0.58 0.36 -0.55 8.24 8.88 1nylA1 VAL 349 HA 0.22 0.16 0.71 -0.75 4.13 4.46 1nylA1 VAL 349 HB 0.10 0.05 -0.06 -0.04 2.12 2.17 1nylA1 VAL 349 HG13 0.09 0.03 -0.29 -0.04 0.97 0.76 1nylA1 VAL 349 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.78 1nylA1 LYS 350 H 0.14 0.19 -0.01 -0.55 8.42 8.18 1nylA1 LYS 350 HA -0.35 0.15 0.63 -0.75 4.32 3.99 1nylA1 LYS 350 HB2 -0.23 0.03 0.04 -0.04 1.87 1.67 1nylA1 LYS 350 HB3 -0.14 0.04 0.18 -0.04 1.79 1.83 1nylA1 LYS 350 HG2 -0.33 0.02 -0.01 -0.04 1.46 1.10 1nylA1 LYS 350 HG3 -0.42 -0.02 -0.27 -0.04 1.46 0.71 1nylA1 LYS 350 HD2 -0.56 -0.05 -0.13 -0.04 1.69 0.91 1nylA1 LYS 350 HD3 -0.74 0.15 -0.13 -0.04 1.68 0.92 1nylA1 LYS 350 HE2 -1.47 -0.03 -0.14 -0.04 2.99 1.31 1nylA1 LYS 350 HE3 -2.27 -0.02 -0.11 -0.04 2.99 0.55 1nylA1 LEU 351 H -0.28 0.60 0.40 -0.55 8.37 8.54 1nylA1 LEU 351 HA -0.30 0.16 0.85 -0.75 4.35 4.30 1nylA1 LEU 351 HB2 -0.13 -0.03 -0.09 -0.04 1.64 1.34 1nylA1 LEU 351 HB3 -0.18 0.01 -0.01 -0.04 1.64 1.43 1nylA1 LEU 351 HG -0.19 -0.00 -0.20 -0.04 1.64 1.21 1nylA1 LEU 351 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1nylA1 LEU 351 HD23 -0.18 0.00 -0.45 -0.04 0.89 0.22 1nylA1 VAL 352 H -0.36 0.44 0.16 -0.55 8.24 7.93 1nylA1 VAL 352 HA -0.30 0.21 1.06 -0.75 4.13 4.35 1nylA1 VAL 352 HB -0.20 0.04 -0.00 -0.04 2.12 1.91 1nylA1 VAL 352 HG13 -0.37 -0.03 -0.21 -0.04 0.97 0.32 1nylA1 VAL 352 HG23 -0.60 0.05 0.11 -0.04 0.95 0.47 1nylA1 ILE 353 H -0.22 0.55 0.27 -0.55 8.25 8.30 1nylA1 ILE 353 HA -0.03 0.65 0.97 -0.75 4.18 5.02 1nylA1 ILE 353 HB -0.24 0.03 0.19 -0.04 1.89 1.83 1nylA1 ILE 353 HG12 -0.19 -0.02 -0.21 -0.04 1.49 1.03 1nylA1 ILE 353 HG13 -0.07 0.09 -0.28 -0.04 1.21 0.90 1nylA1 ILE 353 HG23 -0.08 -0.08 -0.17 -0.04 0.93 0.56 1nylA1 ILE 353 HD13 -0.31 -0.04 -0.18 -0.04 0.88 0.32 1nylA1 GLU 354 H 0.07 0.26 0.26 -0.55 8.60 8.64 1nylA1 GLU 354 HA 0.05 0.15 0.52 -0.75 4.29 4.26 1nylA1 GLU 354 HB2 0.05 -0.01 0.01 -0.04 2.09 2.10 1nylA1 GLU 354 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 1nylA1 GLU 354 HG2 0.12 0.02 0.05 -0.04 2.34 2.49 1nylA1 GLU 354 HG3 0.15 0.05 0.17 -0.04 2.34 2.67 1nylA1 ASN 355 H 0.12 0.05 -0.03 -0.55 8.53 8.12 1nylA1 ASN 355 HA 0.08 0.22 0.61 -0.75 4.76 4.91 1nylA1 ASN 355 HB2 0.09 0.03 0.14 -0.04 2.88 3.09 1nylA1 ASN 355 HB3 0.09 -0.03 0.07 -0.04 2.79 2.88 1nylA1 ASN 355 HD21 -0.11 0.17 -0.02 -0.04 7.03 7.03 1nylA1 ASN 355 HD22 0.01 -0.01 0.04 -0.04 7.74 7.75 1nylA1 TYR 356 H 0.10 0.28 -0.75 -0.55 8.29 7.37 1nylA1 TYR 356 HA -0.20 0.04 0.55 -0.75 4.56 4.20 1nylA1 TYR 356 HB2 -0.47 -0.10 0.02 -0.04 3.06 2.47 1nylA1 TYR 356 HB3 -0.20 0.09 0.14 -0.04 2.98 2.98 1nylA1 TYR 356 HD2 -0.72 -0.05 -0.09 -0.04 7.15 6.25 1nylA1 TYR 356 HE2 0.08 0.09 -0.20 -0.04 6.85 6.78 1nylA1 GLN 357 H -0.18 0.13 0.16 -0.55 8.47 8.04 1nylA1 GLN 357 HA -0.13 0.06 0.53 -0.75 4.36 4.06 1nylA1 GLN 357 HB2 -0.06 0.05 0.07 -0.04 2.15 2.16 1nylA1 GLN 357 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.90 1nylA1 GLN 357 HG2 -0.07 -0.04 0.07 -0.04 2.40 2.32 1nylA1 GLN 357 HG3 -0.06 -0.01 0.01 -0.04 2.39 2.28 1nylA1 GLN 357 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1nylA1 GLN 357 HE22 -0.06 -0.04 0.05 -0.04 7.69 7.60 1nylA1 GLY 358 H -0.10 0.04 0.14 -0.55 8.43 7.96 1nylA1 GLY 358 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.77 1nylA1 GLY 358 HA3 -0.10 0.07 0.38 -0.51 4.01 3.85 1nylA1 GLU 359 H 0.02 0.05 0.15 -0.55 8.60 8.27 1nylA1 GLU 359 HA 0.08 0.15 0.68 -0.75 4.29 4.45 1nylA1 GLU 359 HB2 0.05 -0.03 0.23 -0.04 2.09 2.29 1nylA1 GLU 359 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 1nylA1 GLU 359 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1nylA1 GLU 359 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1nylA1 GLY 360 H 0.09 0.15 0.20 -0.55 8.43 8.33 1nylA1 GLY 360 HA2 0.24 0.28 0.66 -0.51 4.01 4.68 1nylA1 GLY 360 HA3 0.09 -0.03 0.31 -0.51 4.01 3.87 1nylA1 GLU 361 H 0.14 0.34 0.27 -0.55 8.60 8.80 1nylA1 GLU 361 HA 0.07 0.13 0.63 -0.75 4.29 4.36 1nylA1 GLU 361 HB2 0.11 -0.09 0.17 -0.04 2.09 2.24 1nylA1 GLU 361 HB3 0.13 0.07 -0.02 -0.04 1.99 2.13 1nylA1 GLU 361 HG2 0.36 0.05 -0.09 -0.04 2.34 2.61 1nylA1 GLU 361 HG3 0.25 -0.02 -0.11 -0.04 2.34 2.42 1nylA1 MET 362 H 0.07 0.26 0.14 -0.55 8.47 8.39 1nylA1 MET 362 HA 0.07 0.21 0.67 -0.75 4.52 4.72 1nylA1 MET 362 HB2 0.03 -0.04 0.04 -0.04 2.15 2.15 1nylA1 MET 362 HB3 0.03 0.03 -0.11 -0.04 2.03 1.94 1nylA1 MET 362 HG2 -0.01 0.07 -0.18 -0.04 2.63 2.48 1nylA1 MET 362 HG3 0.01 -0.08 -0.37 -0.04 2.56 2.08 1nylA1 MET 362 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 1nylA1 VAL 363 H 0.11 0.58 0.23 -0.55 8.24 8.61 1nylA1 VAL 363 HA 0.01 0.12 0.85 -0.75 4.13 4.36 1nylA1 VAL 363 HB -0.05 0.11 0.22 -0.04 2.12 2.36 1nylA1 VAL 363 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.79 1nylA1 VAL 363 HG23 0.16 0.04 -0.19 -0.04 0.95 0.93 1nylA1 THR 364 H 0.00 0.17 0.21 -0.55 8.28 8.11 1nylA1 THR 364 HA 0.02 0.15 0.87 -0.75 4.39 4.67 1nylA1 THR 364 HB 0.01 -0.01 0.20 -0.04 4.32 4.48 1nylA1 THR 364 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.04 1nylA1 MET 365 H 0.02 0.48 0.32 -0.55 8.47 8.75 1nylA1 MET 365 HA 0.02 0.17 0.98 -0.75 4.52 4.93 1nylA1 MET 365 HB2 -0.01 0.05 0.11 -0.04 2.15 2.26 1nylA1 MET 365 HB3 -0.02 0.03 -0.03 -0.04 2.03 1.97 1nylA1 MET 365 HG2 0.04 0.08 -0.35 -0.04 2.63 2.36 1nylA1 MET 365 HG3 0.02 -0.05 -0.13 -0.04 2.56 2.35 1nylA1 MET 365 HE3 0.07 0.02 -0.13 -0.04 2.10 2.03 1nylA1 PRO 366 HA 0.03 0.22 0.41 -0.51 4.44 4.59 1nylA1 PRO 366 HB2 0.02 -0.06 -0.19 -0.04 2.28 2.02 1nylA1 PRO 366 HB3 0.04 0.14 -0.01 -0.04 2.02 2.16 1nylA1 PRO 366 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 1nylA1 PRO 366 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1nylA1 PRO 366 HD2 0.01 0.06 0.12 -0.04 3.68 3.83 1nylA1 PRO 366 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 1nylA1 ASN 367 H 0.06 0.19 0.03 -0.55 8.53 8.26 1nylA1 ASN 367 HA 0.07 0.21 0.75 -0.75 4.76 5.04 1nylA1 ASN 367 HB2 0.05 -0.04 -0.36 -0.04 2.88 2.49 1nylA1 ASN 367 HB3 0.07 -0.05 0.00 -0.04 2.79 2.77 1nylA1 ASN 367 HD21 0.06 -0.07 0.10 -0.04 7.03 7.08 1nylA1 ASN 367 HD22 0.04 -0.07 0.12 -0.04 7.74 7.79 1nylA1 HIS 368 H 0.10 0.05 -0.03 -0.55 8.41 7.98 1nylA1 HIS 368 HA 0.03 0.11 0.38 -0.75 4.63 4.39 1nylA1 HIS 368 HB2 0.02 0.24 -0.15 -0.04 3.26 3.33 1nylA1 HIS 368 HB3 0.01 -0.06 -0.06 -0.04 3.20 3.06 1nylA1 HIS 368 HD2 0.03 0.09 -0.25 -0.04 6.97 6.80 1nylA1 HIS 368 HE1 0.02 -0.09 0.04 -0.04 7.75 7.68 1nylA1 PRO 369 HA 0.04 0.08 0.45 -0.51 4.44 4.50 1nylA1 PRO 369 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1nylA1 PRO 369 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 1nylA1 PRO 369 HG2 -0.16 0.01 0.05 -0.04 2.03 1.89 1nylA1 PRO 369 HG3 -0.15 0.04 0.05 -0.04 2.03 1.93 1nylA1 PRO 369 HD2 -0.80 0.21 0.19 -0.04 3.68 3.23 1nylA1 PRO 369 HD3 -0.17 0.11 0.09 -0.04 3.65 3.64 1nylA1 ASN 370 H 0.71 0.12 -0.27 -0.55 8.53 8.53 1nylA1 ASN 370 HA 0.10 0.27 0.82 -0.75 4.76 5.20 1nylA1 ASN 370 HB2 0.39 0.06 0.06 -0.04 2.88 3.35 1nylA1 ASN 370 HB3 0.09 0.01 0.07 -0.04 2.79 2.93 1nylA1 ASN 370 HD21 0.05 -0.01 -0.03 -0.04 7.03 6.99 1nylA1 ASN 370 HD22 0.06 -0.00 0.01 -0.04 7.74 7.76 1nylA1 PRO 372 HA 0.03 0.05 2.22 -0.51 4.44 6.23 1nylA1 PRO 372 HB2 0.04 0.01 0.27 -0.04 2.28 2.56 1nylA1 PRO 372 HB3 0.07 0.16 0.12 -0.04 2.02 2.32 1nylA1 PRO 372 HG2 0.04 -0.06 0.02 -0.04 2.03 1.99 1nylA1 PRO 372 HG3 0.06 0.13 -0.39 -0.04 2.03 1.79 1nylA1 PRO 372 HD2 0.02 -0.03 0.10 -0.04 3.68 3.74 1nylA1 PRO 372 HD3 0.03 -0.01 0.08 -0.04 3.65 3.71 1nylA1 GLU 373 H -0.01 0.19 -0.18 -0.55 8.60 8.05 1nylA1 GLU 373 HA -0.00 0.06 0.38 -0.75 4.29 3.97 1nylA1 GLU 373 HB2 -0.01 0.01 0.12 -0.04 2.09 2.16 1nylA1 GLU 373 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1nylA1 GLU 373 HG2 -0.04 0.04 -0.23 -0.04 2.34 2.07 1nylA1 GLU 373 HG3 -0.04 0.01 -0.09 -0.04 2.34 2.19 1nylA1 MET 374 H 0.01 -0.01 -0.81 -0.55 8.47 7.11 1nylA1 MET 374 HA 0.00 0.14 0.58 -0.75 4.52 4.49 1nylA1 MET 374 HB2 0.05 -0.04 -0.10 -0.04 2.15 2.02 1nylA1 MET 374 HB3 0.04 0.03 0.06 -0.04 2.03 2.11 1nylA1 MET 374 HG2 -0.02 0.01 -0.05 -0.04 2.63 2.53 1nylA1 MET 374 HG3 -0.05 -0.06 -0.09 -0.04 2.56 2.31 1nylA1 MET 374 HE3 -0.17 0.00 -0.10 -0.04 2.10 1.80 1nylA1 GLY 375 H 0.02 0.55 -0.26 -0.55 8.43 8.20 1nylA1 GLY 375 HA2 0.02 -0.00 0.31 -0.51 4.01 3.82 1nylA1 GLY 375 HA3 0.02 0.02 0.47 -0.51 4.01 4.01 1nylA1 SER 376 H 0.03 0.25 0.24 -0.55 8.46 8.44 1nylA1 SER 376 HA 0.03 0.11 0.32 -0.75 4.49 4.21 1nylA1 SER 376 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1nylA1 SER 376 HB3 0.02 0.12 -0.27 -0.04 3.93 3.76 1nylA1 ARG 377 H 0.02 0.25 0.24 -0.55 8.46 8.42 1nylA1 ARG 377 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 1nylA1 ARG 377 HB2 0.03 -0.06 0.14 -0.04 1.90 1.97 1nylA1 ARG 377 HB3 0.04 0.28 0.04 -0.04 1.80 2.11 1nylA1 ARG 377 HG2 0.02 0.17 -0.12 -0.04 1.67 1.69 1nylA1 ARG 377 HG3 0.00 -0.08 -0.34 -0.04 1.67 1.21 1nylA1 ARG 377 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.08 1nylA1 ARG 377 HD3 0.05 0.09 -0.05 -0.04 3.22 3.26 1nylA1 GLN 378 H 0.02 0.13 0.16 -0.55 8.47 8.23 1nylA1 GLN 378 HA 0.03 0.39 0.84 -0.75 4.36 4.86 1nylA1 GLN 378 HB2 0.02 -0.03 0.16 -0.04 2.15 2.26 1nylA1 GLN 378 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.94 1nylA1 GLN 378 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 1nylA1 GLN 378 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.33 1nylA1 GLN 378 HE21 0.02 -0.01 -0.27 -0.04 6.97 6.67 1nylA1 GLN 378 HE22 0.03 -0.04 -0.12 -0.04 7.69 7.51 1nylA1 VAL 379 H 0.04 0.46 0.28 -0.55 8.24 8.47 1nylA1 VAL 379 HA -0.00 0.19 1.02 -0.75 4.13 4.57 1nylA1 VAL 379 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1nylA1 VAL 379 HG13 -0.14 0.03 -0.00 -0.04 0.97 0.82 1nylA1 VAL 379 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.73 1nylA1 PRO 380 HA -0.02 0.27 0.66 -0.51 4.44 4.84 1nylA1 PRO 380 HB2 -0.17 -0.04 0.10 -0.04 2.28 2.14 1nylA1 PRO 380 HB3 -0.64 0.02 0.12 -0.04 2.02 1.48 1nylA1 PRO 380 HG2 -0.00 0.05 0.14 -0.04 2.03 2.18 1nylA1 PRO 380 HG3 -0.08 0.06 0.10 -0.04 2.03 2.06 1nylA1 PRO 380 HD2 -0.00 0.09 0.30 -0.04 3.68 4.02 1nylA1 PRO 380 HD3 -0.00 0.24 0.36 -0.04 3.65 4.20 1nylA1 PHE 381 H 0.10 0.42 0.21 -0.55 8.34 8.52 1nylA1 PHE 381 HA 0.04 0.08 0.81 -0.75 4.62 4.80 1nylA1 PHE 381 HB2 0.04 0.11 -0.13 -0.04 3.15 3.12 1nylA1 PHE 381 HB3 0.00 -0.08 0.04 -0.04 3.06 2.98 1nylA1 PHE 381 HD2 -0.69 -0.00 -0.15 -0.04 7.28 6.40 1nylA1 PHE 381 HE2 -0.66 -0.02 -0.14 -0.04 7.38 6.52 1nylA1 PHE 381 HZ -0.28 -0.04 -0.12 -0.04 7.32 6.85 1nylA1 SER 382 H -0.51 0.10 0.09 -0.55 8.46 7.59 1nylA1 SER 382 HA -0.24 0.36 0.98 -0.75 4.49 4.84 1nylA1 SER 382 HB2 -0.13 0.09 0.25 -0.04 3.95 4.13 1nylA1 SER 382 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.86 1nylA1 GLY 383 H -0.36 0.28 0.19 -0.55 8.43 8.00 1nylA1 GLY 383 HA2 -1.03 0.12 0.63 -0.51 4.01 3.22 1nylA1 GLY 383 HA3 -0.37 0.15 0.37 -0.51 4.01 3.65 1nylA1 GLU 384 H -0.39 0.03 -0.24 -0.55 8.60 7.45 1nylA1 GLU 384 HA -0.37 0.27 0.92 -0.75 4.29 4.36 1nylA1 ILE 385 H -0.40 0.68 0.19 -0.55 8.25 8.17 1nylA1 ILE 385 HA -0.27 0.03 1.11 -0.75 4.18 4.30 1nylA1 ILE 385 HB -0.00 -0.01 -0.13 -0.04 1.89 1.70 1nylA1 ILE 385 HG12 -0.28 0.06 -0.13 -0.04 1.49 1.09 1nylA1 ILE 385 HG13 -0.13 -0.03 -0.40 -0.04 1.21 0.60 1nylA1 ILE 385 HG23 -0.58 -0.04 -0.30 -0.04 0.93 -0.02 1nylA1 ILE 385 HD13 -0.16 -0.00 -0.21 -0.04 0.88 0.46 1nylA1 TRP 386 H 0.14 0.97 0.30 -0.55 7.97 8.83 1nylA1 TRP 386 HA -0.07 0.17 0.91 -0.75 4.62 4.88 1nylA1 TRP 386 HB2 -0.05 0.11 0.06 -0.04 3.23 3.31 1nylA1 TRP 386 HB3 0.02 -0.04 -0.07 -0.04 3.23 3.10 1nylA1 TRP 386 HD1 -0.39 0.13 -0.26 -0.04 7.22 6.66 1nylA1 TRP 386 HE1 -1.04 0.11 -0.09 -0.04 10.20 9.14 1nylA1 TRP 386 HE3 -0.02 0.09 -0.31 -0.04 7.59 7.31 1nylA1 TRP 386 HZ2 -0.22 0.02 -0.10 -0.04 7.44 7.10 1nylA1 TRP 386 HZ3 -0.00 -0.07 -0.40 -0.04 7.13 6.62 1nylA1 TRP 386 HH2 0.01 0.01 -0.11 -0.04 7.19 7.06 1nylA1 ILE 387 H 0.24 0.48 0.29 -0.55 8.25 8.71 1nylA1 ILE 387 HA 0.01 0.23 0.92 -0.75 4.18 4.58 1nylA1 ILE 387 HB 0.03 0.02 0.09 -0.04 1.89 1.98 1nylA1 ILE 387 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 1nylA1 ILE 387 HG13 0.09 -0.05 -0.17 -0.04 1.21 1.04 1nylA1 ILE 387 HG23 0.07 0.01 -0.19 -0.04 0.93 0.79 1nylA1 ILE 387 HD13 0.07 0.08 -0.24 -0.04 0.88 0.75 1nylA1 ASP 388 H -0.12 0.23 0.14 -0.55 8.40 8.11 1nylA1 ASP 388 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1nylA1 ASP 388 HB2 0.02 0.12 0.16 -0.04 2.71 2.96 1nylA1 ASP 388 HB3 0.12 -0.07 0.11 -0.04 2.70 2.82 1nylA1 ARG 389 H 0.07 0.67 0.28 -0.55 8.46 8.93 1nylA1 ARG 389 HA 0.14 0.08 0.46 -0.75 4.34 4.27 1nylA1 ARG 389 HB2 0.10 -0.02 0.09 -0.04 1.90 2.03 1nylA1 ARG 389 HB3 0.10 0.00 0.03 -0.04 1.80 1.89 1nylA1 ARG 389 HG2 0.06 0.32 0.20 -0.04 1.67 2.20 1nylA1 ARG 389 HG3 0.06 -0.05 -0.06 -0.04 1.67 1.57 1nylA1 ARG 389 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.14 1nylA1 ARG 389 HD3 0.06 -0.07 -0.04 -0.04 3.22 3.13 1nylA1 ALA 390 H 0.11 -0.02 -0.43 -0.55 8.40 7.52 1nylA1 ALA 390 HA 0.11 0.14 0.55 -0.75 4.34 4.38 1nylA1 ALA 390 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 1nylA1 ASP 391 H 0.15 0.26 -0.38 -0.55 8.40 7.88 1nylA1 ASP 391 HA 0.21 0.14 0.49 -0.75 4.63 4.71 1nylA1 ASP 391 HB2 0.13 0.14 0.11 -0.04 2.71 3.05 1nylA1 ASP 391 HB3 0.13 -0.05 0.14 -0.04 2.70 2.88 1nylA1 PHE 392 H 0.26 0.28 -0.55 -0.55 8.34 7.79 1nylA1 PHE 392 HA 0.16 0.34 1.03 -0.75 4.62 5.40 1nylA1 PHE 392 HB2 0.07 -0.03 -0.14 -0.04 3.15 3.01 1nylA1 PHE 392 HB3 0.06 -0.01 -0.06 -0.04 3.06 3.01 1nylA1 PHE 392 HD2 0.06 0.04 -0.09 -0.04 7.28 7.24 1nylA1 PHE 392 HE2 0.05 0.08 -0.17 -0.04 7.38 7.30 1nylA1 PHE 392 HZ 0.04 0.01 -0.16 -0.04 7.32 7.17 1nylA1 ARG 393 H -1.21 0.48 0.03 -0.55 8.46 7.21 1nylA1 ARG 393 HA -0.47 0.03 0.56 -0.75 4.34 3.70 1nylA1 ARG 393 HB2 -0.61 0.12 -0.53 -0.04 1.90 0.84 1nylA1 ARG 393 HB3 -0.55 -0.06 -0.22 -0.04 1.80 0.94 1nylA1 ARG 393 HG2 -0.41 0.24 -0.24 -0.04 1.67 1.22 1nylA1 ARG 393 HG3 -0.32 -0.08 0.10 -0.04 1.67 1.33 1nylA1 ARG 393 HD2 -1.06 -0.10 -0.09 -0.04 3.22 1.93 1nylA1 ARG 393 HD3 -0.35 -0.03 0.03 -0.04 3.22 2.83 1nylA1 GLU 394 H -0.35 0.18 0.10 -0.55 8.60 7.98 1nylA1 GLU 394 HA -0.22 0.08 0.41 -0.75 4.29 3.81 1nylA1 GLU 394 HB2 -0.08 0.01 0.04 -0.04 2.09 2.02 1nylA1 GLU 394 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1nylA1 GLU 394 HG2 0.13 0.02 0.00 -0.04 2.34 2.45 1nylA1 GLU 394 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 1nylA1 GLU 395 H -0.22 0.16 -0.22 -0.55 8.60 7.78 1nylA1 GLU 395 HA -0.09 0.09 0.52 -0.75 4.29 4.05 1nylA1 GLU 395 HB2 -0.06 0.00 -0.07 -0.04 2.09 1.92 1nylA1 GLU 395 HB3 -0.05 0.11 0.04 -0.04 1.99 2.05 1nylA1 GLU 395 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.19 1nylA1 GLU 395 HG3 -0.07 -0.11 -0.32 -0.04 2.34 1.80 1nylA1 ALA 396 H -0.07 0.40 0.19 -0.55 8.40 8.37 1nylA1 ALA 396 HA -0.11 0.04 0.49 -0.75 4.34 4.00 1nylA1 ALA 396 HB3 -0.26 0.03 -0.09 -0.04 1.41 1.05 1nylA1 ASN 397 H -0.01 0.07 0.10 -0.55 8.53 8.13 1nylA1 ASN 397 HA 0.01 0.14 0.41 -0.75 4.76 4.57 1nylA1 ASN 397 HB2 0.02 -0.10 0.24 -0.04 2.88 3.00 1nylA1 ASN 397 HB3 0.01 0.07 0.14 -0.04 2.79 2.96 1nylA1 ASN 397 HD21 0.04 0.09 0.05 -0.04 7.03 7.16 1nylA1 ASN 397 HD22 0.02 0.06 0.09 -0.04 7.74 7.88 1nylA1 LYS 398 H 0.03 0.08 0.16 -0.55 8.42 8.13 1nylA1 LYS 398 HA 0.04 0.19 0.49 -0.75 4.32 4.29 1nylA1 LYS 398 HB2 0.02 -0.02 0.11 -0.04 1.87 1.95 1nylA1 LYS 398 HB3 0.03 -0.06 0.08 -0.04 1.79 1.79 1nylA1 LYS 398 HG2 0.03 0.10 -0.09 -0.04 1.46 1.46 1nylA1 LYS 398 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1nylA1 LYS 398 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1nylA1 LYS 398 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1nylA1 LYS 398 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 1nylA1 LYS 398 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1nylA1 GLN 399 H 0.04 -0.07 -0.08 -0.55 8.47 7.82 1nylA1 GLN 399 HA 0.04 0.09 0.31 -0.75 4.36 4.05 1nylA1 GLN 399 HB2 0.07 -0.10 0.04 -0.04 2.15 2.11 1nylA1 GLN 399 HB3 0.05 0.06 -0.04 -0.04 2.02 2.05 1nylA1 GLN 399 HG2 0.03 -0.11 0.07 -0.04 2.40 2.36 1nylA1 GLN 399 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1nylA1 GLN 399 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 1nylA1 GLN 399 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1nylA1 TYR 400 H 0.17 -0.08 -0.38 -0.55 8.29 7.46 1nylA1 TYR 400 HA 0.01 -0.06 0.25 -0.75 4.56 4.01 1nylA1 TYR 400 HB2 -0.01 -0.14 -0.05 -0.04 3.06 2.82 1nylA1 TYR 400 HB3 -0.01 0.13 -0.12 -0.04 2.98 2.95 1nylA1 TYR 400 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.90 1nylA1 TYR 400 HE2 -0.01 0.09 -0.31 -0.04 6.85 6.58 1nylA1 LYS 401 H -0.35 0.04 0.11 -0.55 8.42 7.67 1nylA1 LYS 401 HA -0.09 0.23 0.75 -0.75 4.32 4.45 1nylA1 LYS 401 HB2 -0.08 0.02 0.24 -0.04 1.87 2.01 1nylA1 LYS 401 HB3 -0.06 0.07 0.12 -0.04 1.79 1.88 1nylA1 LYS 401 HG2 -0.13 -0.08 0.07 -0.04 1.46 1.28 1nylA1 LYS 401 HG3 -0.19 0.01 -0.07 -0.04 1.46 1.17 1nylA1 LYS 401 HD2 -0.04 0.03 0.04 -0.04 1.69 1.69 1nylA1 LYS 401 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1nylA1 LYS 401 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1nylA1 LYS 401 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1nylA1 ARG 402 H -0.68 0.03 -0.46 -0.55 8.46 6.80 1nylA1 ARG 402 HA -0.11 0.29 0.83 -0.75 4.34 4.59 1nylA1 ARG 402 HB2 -0.94 -0.05 -0.12 -0.04 1.90 0.75 1nylA1 ARG 402 HB3 -0.05 -0.14 0.16 -0.04 1.80 1.74 1nylA1 ARG 402 HG2 -0.05 0.04 -0.04 -0.04 1.67 1.57 1nylA1 ARG 402 HG3 -0.23 0.08 -0.55 -0.04 1.67 0.92 1nylA1 ARG 402 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1nylA1 ARG 402 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1nylA1 LEU 403 H 0.11 0.33 0.06 -0.55 8.37 8.33 1nylA1 LEU 403 HA 0.14 0.00 0.36 -0.75 4.35 4.10 1nylA1 LEU 403 HB2 0.17 -0.06 0.02 -0.04 1.64 1.72 1nylA1 LEU 403 HB3 0.34 0.15 0.24 -0.04 1.64 2.33 1nylA1 LEU 403 HG 0.40 0.27 -0.21 -0.04 1.64 2.06 1nylA1 LEU 403 HD13 0.13 -0.07 -0.06 -0.04 0.93 0.89 1nylA1 LEU 403 HD23 0.17 -0.03 -0.08 -0.04 0.89 0.91 1nylA1 VAL 404 H 0.13 0.12 0.08 -0.55 8.24 8.03 1nylA1 VAL 404 HA -0.01 0.25 0.43 -0.75 4.13 4.05 1nylA1 VAL 404 HB 0.07 -0.23 0.06 -0.04 2.12 1.98 1nylA1 VAL 404 HG13 0.00 -0.08 0.07 -0.04 0.97 0.92 1nylA1 VAL 404 HG23 0.12 0.05 0.01 -0.04 0.95 1.09 1nylA1 LEU 405 H -0.01 0.17 0.15 -0.55 8.37 8.14 1nylA1 LEU 405 HA 0.28 0.13 0.61 -0.75 4.35 4.61 1nylA1 LEU 405 HB2 -0.01 -0.07 0.27 -0.04 1.64 1.79 1nylA1 LEU 405 HB3 0.03 0.02 0.20 -0.04 1.64 1.86 1nylA1 LEU 405 HG 0.11 0.07 -0.06 -0.04 1.64 1.72 1nylA1 LEU 405 HD13 0.28 -0.03 -0.02 -0.04 0.93 1.12 1nylA1 LEU 405 HD23 0.05 -0.03 0.05 -0.04 0.89 0.92 1nylA1 GLY 406 H 0.06 -0.02 0.05 -0.55 8.43 7.97 1nylA1 GLY 406 HA2 0.07 0.40 0.95 -0.51 4.01 4.92 1nylA1 GLY 406 HA3 0.05 -0.05 0.36 -0.51 4.01 3.85 1nylA1 LYS 407 H 0.09 -0.01 -0.38 -0.55 8.42 7.56 1nylA1 LYS 407 HA 0.05 0.26 0.87 -0.75 4.32 4.75 1nylA1 LYS 407 HB2 0.07 -0.13 0.06 -0.04 1.87 1.83 1nylA1 LYS 407 HB3 0.06 -0.03 0.26 -0.04 1.79 2.04 1nylA1 LYS 407 HG2 0.04 0.03 0.07 -0.04 1.46 1.57 1nylA1 LYS 407 HG3 0.04 0.07 -0.09 -0.04 1.46 1.44 1nylA1 LYS 407 HD2 0.05 0.09 0.03 -0.04 1.69 1.82 1nylA1 LYS 407 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1nylA1 LYS 407 HE2 0.04 -0.14 -0.03 -0.04 2.99 2.83 1nylA1 LYS 407 HE3 0.03 0.05 -0.00 -0.04 2.99 3.02 1nylA1 GLU 408 H 0.06 0.33 0.19 -0.55 8.60 8.63 1nylA1 GLU 408 HA 0.09 0.02 0.41 -0.75 4.29 4.07 1nylA1 GLU 408 HB2 0.06 -0.18 -0.20 -0.04 2.09 1.73 1nylA1 GLU 408 HB3 0.06 0.08 -0.41 -0.04 1.99 1.69 1nylA1 GLU 408 HG2 0.04 -0.01 -0.35 -0.04 2.34 1.99 1nylA1 GLU 408 HG3 0.04 0.05 -0.12 -0.04 2.34 2.27 1nylA1 VAL 409 H 0.06 0.18 0.15 -0.55 8.24 8.08 1nylA1 VAL 409 HA 0.04 0.20 0.51 -0.75 4.13 4.12 1nylA1 VAL 409 HB 0.04 0.13 0.01 -0.04 2.12 2.26 1nylA1 VAL 409 HG13 0.02 0.04 -0.33 -0.04 0.97 0.66 1nylA1 VAL 409 HG23 0.07 -0.05 -0.26 -0.04 0.95 0.67 1nylA1 ARG 410 H 0.04 0.42 0.13 -0.55 8.46 8.51 1nylA1 ARG 410 HA 0.03 0.12 1.01 -0.75 4.34 4.74 1nylA1 ARG 410 HB2 0.03 -0.03 0.01 -0.04 1.90 1.87 1nylA1 ARG 410 HB3 0.04 0.05 0.32 -0.04 1.80 2.17 1nylA1 ARG 410 HG2 0.02 0.11 -0.68 -0.04 1.67 1.08 1nylA1 ARG 410 HG3 0.02 -0.06 -0.02 -0.04 1.67 1.56 1nylA1 ARG 410 HD2 0.02 -0.02 -0.70 -0.04 3.22 2.48 1nylA1 ARG 410 HD3 0.03 -0.03 -15.37 -0.04 3.22 -12.19 1nylA1 LEU 411 H -0.02 0.47 0.12 -0.55 8.37 8.40 1nylA1 LEU 411 HA 0.17 0.11 0.44 -0.75 4.35 4.31 1nylA1 LEU 411 HB2 -0.31 -0.05 0.11 -0.04 1.64 1.35 1nylA1 LEU 411 HB3 -0.96 0.05 -0.09 -0.04 1.64 0.60 1nylA1 LEU 411 HG -0.08 -0.01 -0.03 -0.04 1.64 1.47 1nylA1 LEU 411 HD13 -0.33 -0.03 -0.12 -0.04 0.93 0.41 1nylA1 LEU 411 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1nylA1 ARG 412 H 0.38 0.40 0.21 -0.55 8.46 8.90 1nylA1 ARG 412 HA 0.15 -0.01 0.23 -0.75 4.34 3.95 1nylA1 ARG 412 HB2 0.17 0.05 0.01 -0.04 1.90 2.08 1nylA1 ARG 412 HB3 0.19 -0.03 0.05 -0.04 1.80 1.96 1nylA1 ARG 412 HG2 0.02 -0.03 -0.07 -0.04 1.67 1.54 1nylA1 ARG 412 HG3 0.08 0.05 -0.18 -0.04 1.67 1.58 1nylA1 ARG 412 HD2 0.07 -0.03 0.03 -0.04 3.22 3.25 1nylA1 ARG 412 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1nylA1 ASN 413 H 0.08 0.10 0.10 -0.55 8.53 8.26 1nylA1 ASN 413 HA 0.01 0.03 0.36 -0.75 4.76 4.40 1nylA1 ASN 413 HB2 0.15 0.08 -0.18 -0.04 2.88 2.89 1nylA1 ASN 413 HB3 0.05 0.08 0.20 -0.04 2.79 3.08 1nylA1 ASN 413 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 1nylA1 ASN 413 HD22 0.03 0.01 -0.12 -0.04 7.74 7.61 1nylA1 ALA 414 H -0.00 0.66 -0.67 -0.55 8.40 7.84 1nylA1 ALA 414 HA -0.67 0.11 0.81 -0.75 4.34 3.84 1nylA1 ALA 414 HB3 -0.63 -0.03 -0.04 -0.04 1.41 0.67 1nylA1 TYR 415 H -0.51 0.12 0.08 -0.55 8.29 7.42 1nylA1 TYR 415 HA -0.10 0.13 0.82 -0.75 4.56 4.65 1nylA1 TYR 415 HB2 -0.04 0.07 -0.01 -0.04 3.06 3.04 1nylA1 TYR 415 HB3 -0.02 -0.09 0.12 -0.04 2.98 2.96 1nylA1 TYR 415 HD2 -0.39 -0.21 0.00 -0.04 7.15 6.51 1nylA1 TYR 415 HE2 -0.23 -0.04 -0.01 -0.04 6.85 6.52 1nylA1 VAL 416 H 0.13 0.04 0.15 -0.55 8.24 8.01 1nylA1 VAL 416 HA 0.05 0.17 0.83 -0.75 4.13 4.43 1nylA1 VAL 416 HB 0.04 -0.11 0.10 -0.04 2.12 2.11 1nylA1 VAL 416 HG13 0.04 0.11 -0.09 -0.04 0.97 0.98 1nylA1 VAL 416 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 1nylA1 ILE 417 H 0.06 0.38 0.28 -0.55 8.25 8.41 1nylA1 ILE 417 HA 0.12 0.25 0.90 -0.75 4.18 4.69 1nylA1 ILE 417 HB 0.06 -0.08 0.08 -0.04 1.89 1.91 1nylA1 ILE 417 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 1nylA1 ILE 417 HG13 0.03 0.03 -0.01 -0.04 1.21 1.21 1nylA1 ILE 417 HG23 0.03 -0.20 -0.03 -0.04 0.93 0.69 1nylA1 ILE 417 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1nylA1 LYS 418 H 0.07 0.12 -0.01 -0.55 8.42 8.05 1nylA1 LYS 418 HA 0.07 0.21 0.36 -0.75 4.32 4.20 1nylA1 LYS 418 HB2 0.06 0.13 -0.56 -0.04 1.87 1.46 1nylA1 LYS 418 HB3 0.06 -0.22 -0.03 -0.04 1.79 1.56 1nylA1 LYS 418 HG2 0.05 0.11 -0.18 -0.04 1.46 1.40 1nylA1 LYS 418 HG3 0.05 0.01 -0.08 -0.04 1.46 1.40 1nylA1 LYS 418 HD2 0.03 0.01 -0.08 -0.04 1.69 1.60 1nylA1 LYS 418 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 1nylA1 LYS 418 HE2 0.04 -0.11 -0.12 -0.04 2.99 2.76 1nylA1 LYS 418 HE3 0.03 0.04 -0.09 -0.04 2.99 2.93 1nylA1 ALA 419 H 0.11 0.46 0.17 -0.55 8.40 8.59 1nylA1 ALA 419 HA 0.07 -0.04 0.54 -0.75 4.34 4.15 1nylA1 ALA 419 HB3 0.27 -0.07 0.04 -0.04 1.41 1.61 1nylA1 GLU 420 H 0.07 0.49 0.47 -0.55 8.60 9.08 1nylA1 GLU 420 HA 0.07 0.25 1.06 -0.75 4.29 4.91 1nylA1 GLU 420 HB2 0.07 -0.09 0.12 -0.04 2.09 2.15 1nylA1 GLU 420 HB3 0.06 -0.11 0.09 -0.04 1.99 1.98 1nylA1 GLU 420 HG2 0.03 -0.08 -0.01 -0.04 2.34 2.24 1nylA1 GLU 420 HG3 0.03 0.03 0.03 -0.04 2.34 2.40 1nylA1 ARG 421 H 0.12 0.04 0.09 -0.55 8.46 8.16 1nylA1 ARG 421 HA 0.04 0.19 0.86 -0.75 4.34 4.67 1nylA1 ARG 421 HB2 -0.10 -0.00 0.03 -0.04 1.90 1.79 1nylA1 ARG 421 HB3 -0.12 -0.04 0.09 -0.04 1.80 1.69 1nylA1 ARG 421 HG2 -0.10 -0.05 -0.01 -0.04 1.67 1.47 1nylA1 ARG 421 HG3 -0.15 0.02 0.03 -0.04 1.67 1.53 1nylA1 ARG 421 HD2 -1.40 0.02 -0.09 -0.04 3.22 1.71 1nylA1 ARG 421 HD3 -0.46 0.00 -0.04 -0.04 3.22 2.68 1nylA1 VAL 422 H 0.08 0.22 0.15 -0.55 8.24 8.15 1nylA1 VAL 422 HA 0.20 0.14 0.84 -0.75 4.13 4.56 1nylA1 VAL 422 HB 0.14 -0.01 0.06 -0.04 2.12 2.27 1nylA1 VAL 422 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.84 1nylA1 VAL 422 HG23 0.08 -0.01 -0.27 -0.04 0.95 0.71 1nylA1 GLU 423 H 0.22 0.47 0.17 -0.55 8.60 8.91 1nylA1 GLU 423 HA 0.09 0.13 0.86 -0.75 4.29 4.61 1nylA1 GLU 423 HB2 0.35 0.03 0.08 -0.04 2.09 2.51 1nylA1 GLU 423 HB3 0.15 0.02 0.03 -0.04 1.99 2.14 1nylA1 GLU 423 HG2 0.07 0.09 -0.01 -0.04 2.34 2.45 1nylA1 GLU 423 HG3 0.06 -0.04 0.07 -0.04 2.34 2.39 1nylA1 LYS 424 H 0.05 0.11 0.10 -0.55 8.42 8.13 1nylA1 LYS 424 HA 0.05 0.10 0.77 -0.75 4.32 4.48 1nylA1 LYS 424 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 1nylA1 LYS 424 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 1nylA1 LYS 424 HG2 0.06 -0.03 -0.09 -0.04 1.46 1.35 1nylA1 LYS 424 HG3 0.04 0.02 0.00 -0.04 1.46 1.49 1nylA1 LYS 424 HD2 0.06 0.38 -0.02 -0.04 1.69 2.06 1nylA1 LYS 424 HD3 0.07 -0.08 -0.25 -0.04 1.68 1.38 1nylA1 LYS 424 HE2 0.10 -0.05 -0.04 -0.04 2.99 2.95 1nylA1 LYS 424 HE3 0.09 0.02 -0.11 -0.04 2.99 2.94 1nylA1 ASP 425 H 0.03 0.27 0.07 -0.55 8.40 8.23 1nylA1 ASP 425 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1nylA1 ASP 425 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1nylA1 ASP 425 HB3 0.03 0.25 -0.28 -0.04 2.70 2.65 1nylA1 ALA 426 H 0.02 0.20 0.14 -0.55 8.40 8.21 1nylA1 ALA 426 HA 0.01 0.12 0.41 -0.75 4.34 4.13 1nylA1 ALA 426 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1nylA1 GLU 427 H 0.02 -0.02 -0.24 -0.55 8.60 7.81 1nylA1 GLU 427 HA 0.01 0.18 0.64 -0.75 4.29 4.37 1nylA1 GLU 427 HB2 0.01 -0.01 0.05 -0.04 2.09 2.11 1nylA1 GLU 427 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 1nylA1 GLU 427 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 1nylA1 GLU 427 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1nylA1 GLY 428 H 0.02 -0.01 -0.24 -0.55 8.43 7.66 1nylA1 GLY 428 HA2 0.03 0.05 0.27 -0.51 4.01 3.84 1nylA1 GLY 428 HA3 0.02 0.24 0.82 -0.51 4.01 4.58 1nylA1 ASN 429 H 0.03 0.07 -0.15 -0.55 8.53 7.94 1nylA1 ASN 429 HA 0.04 0.03 0.41 -0.75 4.76 4.48 1nylA1 ASN 429 HB2 0.03 -0.02 0.07 -0.04 2.88 2.91 1nylA1 ASN 429 HB3 0.03 -0.00 0.04 -0.04 2.79 2.81 1nylA1 ASN 429 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 1nylA1 ASN 429 HD22 0.04 -0.04 0.05 -0.04 7.74 7.74 1nylA1 ILE 430 H 0.06 0.06 0.18 -0.55 8.25 8.01 1nylA1 ILE 430 HA 0.06 0.07 0.47 -0.75 4.18 4.02 1nylA1 ILE 430 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 1nylA1 ILE 430 HG12 0.10 0.05 -0.03 -0.04 1.49 1.57 1nylA1 ILE 430 HG13 0.10 -0.02 0.11 -0.04 1.21 1.36 1nylA1 ILE 430 HG23 0.01 0.04 -0.04 -0.04 0.93 0.90 1nylA1 ILE 430 HD13 0.24 -0.01 -0.04 -0.04 0.88 1.03 1nylA1 THR 431 H 0.04 0.62 0.33 -0.55 8.28 8.71 1nylA1 THR 431 HA 0.04 0.21 0.98 -0.75 4.39 4.87 1nylA1 THR 431 HB 0.03 -0.06 0.13 -0.04 4.32 4.38 1nylA1 THR 431 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.96 1nylA1 THR 432 H -0.02 0.09 0.08 -0.55 8.28 7.88 1nylA1 THR 432 HA -0.17 0.04 0.49 -0.75 4.39 4.00 1nylA1 THR 432 HB -0.16 0.21 0.38 -0.04 4.32 4.70 1nylA1 THR 432 HG23 0.03 -0.07 -0.17 -0.04 1.22 0.96 1nylA1 ILE 433 H -0.25 0.27 0.18 -0.55 8.25 7.90 1nylA1 ILE 433 HA -0.20 -0.02 0.63 -0.75 4.18 3.83 1nylA1 ILE 433 HB -0.32 -0.04 0.00 -0.04 1.89 1.49 1nylA1 ILE 433 HG12 -0.58 -0.01 -0.01 -0.04 1.49 0.85 1nylA1 ILE 433 HG13 -0.23 -0.08 -0.03 -0.04 1.21 0.82 1nylA1 ILE 433 HG23 -0.54 0.02 -0.00 -0.04 0.93 0.37 1nylA1 ILE 433 HD13 -0.44 0.01 -0.14 -0.04 0.88 0.27 1nylA1 PHE 434 H -0.00 0.64 0.55 -0.55 8.34 8.98 1nylA1 PHE 434 HA -0.10 0.29 1.06 -0.75 4.62 5.11 1nylA1 PHE 434 HB2 -0.05 -0.03 0.21 -0.04 3.15 3.24 1nylA1 PHE 434 HB3 -0.05 -0.09 0.18 -0.04 3.06 3.07 1nylA1 PHE 434 HD2 -0.06 -0.06 -0.13 -0.04 7.28 6.99 1nylA1 PHE 434 HE2 -0.05 -0.05 -0.02 -0.04 7.38 7.22 1nylA1 PHE 434 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.16 1nylA1 CYS 435 H 0.08 0.50 0.45 -0.55 8.50 8.98 1nylA1 CYS 435 HA 0.07 0.03 0.59 -0.75 4.58 4.52 1nylA1 CYS 435 HB2 0.04 0.02 -0.14 -0.04 2.97 2.85 1nylA1 CYS 435 HB3 0.03 -0.05 0.22 -0.04 2.97 3.13 1nylA1 THR 436 H 0.08 0.50 0.23 -0.55 8.28 8.54 1nylA1 THR 436 HA 0.15 0.00 0.95 -0.75 4.39 4.74 1nylA1 THR 436 HB 0.13 -0.02 0.19 -0.04 4.32 4.58 1nylA1 THR 436 HG23 0.07 -0.04 -0.02 -0.04 1.22 1.20 1nylA1 TYR 437 H 0.35 0.21 0.13 -0.55 8.29 8.44 1nylA1 TYR 437 HA 0.02 0.26 0.67 -0.75 4.56 4.76 1nylA1 TYR 437 HB2 0.07 0.07 0.10 -0.04 3.06 3.26 1nylA1 TYR 437 HB3 0.07 -0.04 -0.31 -0.04 2.98 2.66 1nylA1 TYR 437 HD2 0.03 -0.16 -0.10 -0.04 7.15 6.88 1nylA1 TYR 437 HE2 -0.03 0.24 -0.25 -0.04 6.85 6.77 1nylA1 ASP 438 H -0.03 0.26 0.16 -0.55 8.40 8.24 1nylA1 ASP 438 HA -0.26 0.19 0.79 -0.75 4.63 4.60 1nylA1 ASP 438 HB2 -0.07 0.09 0.01 -0.04 2.71 2.70 1nylA1 ASP 438 HB3 -0.08 -0.10 0.00 -0.04 2.70 2.47 1nylA1 ALA 439 H -0.26 0.15 0.15 -0.55 8.40 7.89 1nylA1 ALA 439 HA -0.42 0.09 0.38 -0.75 4.34 3.63 1nylA1 ALA 439 HB3 -0.17 0.01 0.11 -0.04 1.41 1.32 1nylA1 ASP 440 H -0.19 0.09 -0.23 -0.55 8.40 7.51 1nylA1 ASP 440 HA -0.40 0.05 0.35 -0.75 4.63 3.87 1nylA1 ASP 440 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.62 1nylA1 ASP 440 HB3 -0.16 0.30 0.01 -0.04 2.70 2.81 1nylA1 THR 441 H 0.42 0.06 0.16 -0.55 8.28 8.37 1nylA1 THR 441 HA 0.04 0.22 0.85 -0.75 4.39 4.75 1nylA1 THR 441 HB 0.04 0.07 0.14 -0.04 4.32 4.54 1nylA1 THR 441 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1nylA1 LEU 442 H 0.31 -0.13 0.05 -0.55 8.37 8.05 1nylA1 LEU 442 HA -0.07 0.23 0.12 -0.75 4.35 3.88 1nylA1 LEU 442 HB2 0.25 -0.07 0.08 -0.04 1.64 1.85 1nylA1 LEU 442 HB3 0.07 0.01 0.02 -0.04 1.64 1.70 1nylA1 LEU 442 HG -0.04 0.02 0.06 -0.04 1.64 1.65 1nylA1 LEU 442 HD13 -0.34 0.01 0.00 -0.04 0.93 0.57 1nylA1 LEU 442 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1nylA1 VAL 455 HA 0.07 0.40 0.41 -0.75 4.13 4.26 1nylA1 VAL 455 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 1nylA1 VAL 455 HG13 0.07 0.00 -0.06 -0.04 0.97 0.95 1nylA1 VAL 455 HG23 0.03 -0.02 0.11 -0.04 0.95 1.03 1nylA1 ILE 456 H 0.15 0.27 0.14 -0.55 8.25 8.26 1nylA1 ILE 456 HA 0.15 0.18 0.78 -0.75 4.18 4.53 1nylA1 ILE 456 HB 0.17 -0.02 0.11 -0.04 1.89 2.11 1nylA1 ILE 456 HG12 0.11 -0.07 -0.19 -0.04 1.49 1.31 1nylA1 ILE 456 HG13 0.19 -0.01 -0.25 -0.04 1.21 1.10 1nylA1 ILE 456 HG23 0.07 0.01 -0.20 -0.04 0.93 0.78 1nylA1 ILE 456 HD13 0.10 -0.00 -0.09 -0.04 0.88 0.85 1nylA1 HIS 457 H 0.48 0.15 0.15 -0.55 8.41 8.64 1nylA1 HIS 457 HA -0.02 0.08 0.59 -0.75 4.63 4.52 1nylA1 HIS 457 HB2 -0.17 -0.06 0.10 -0.04 3.26 3.10 1nylA1 HIS 457 HB3 -0.06 0.06 0.08 -0.04 3.20 3.24 1nylA1 HIS 457 HD2 -0.12 0.01 -0.06 -0.04 6.97 6.76 1nylA1 HIS 457 HE1 0.03 -0.08 0.07 -0.04 7.75 7.73 1nylA1 TRP 458 H -0.58 0.30 0.22 -0.55 7.97 7.36 1nylA1 TRP 458 HA -0.12 0.20 0.67 -0.75 4.62 4.61 1nylA1 TRP 458 HB2 -0.04 -0.05 -0.06 -0.04 3.23 3.04 1nylA1 TRP 458 HB3 -0.03 0.07 -0.31 -0.04 3.23 2.92 1nylA1 TRP 458 HD1 0.03 0.18 -0.04 -0.04 7.22 7.35 1nylA1 TRP 458 HE1 0.02 0.45 -0.21 -0.04 10.20 10.41 1nylA1 TRP 458 HE3 -0.06 -0.08 -0.39 -0.04 7.59 7.02 1nylA1 TRP 458 HZ2 0.02 0.15 -0.17 -0.04 7.44 7.40 1nylA1 TRP 458 HZ3 -0.02 0.06 0.07 -0.04 7.13 7.20 1nylA1 TRP 458 HH2 0.15 0.07 -0.16 -0.04 7.19 7.21 1nylA1 VAL 459 H 0.31 0.40 0.19 -0.55 8.24 8.59 1nylA1 VAL 459 HA -0.15 0.10 0.63 -0.75 4.13 3.96 1nylA1 VAL 459 HB -0.16 0.01 -0.32 -0.04 2.12 1.61 1nylA1 VAL 459 HG13 0.16 0.03 -0.18 -0.04 0.97 0.93 1nylA1 VAL 459 HG23 -0.02 0.06 -0.31 -0.04 0.95 0.64 1nylA1 SER 460 H 0.19 0.24 0.14 -0.55 8.46 8.48 1nylA1 SER 460 HA -0.04 -0.02 0.48 -0.75 4.49 4.16 1nylA1 SER 460 HB2 0.10 0.14 0.00 -0.04 3.95 4.15 1nylA1 SER 460 HB3 0.11 0.24 0.15 -0.04 3.93 4.39 1nylA1 ALA 461 H -0.24 0.64 0.41 -0.55 8.40 8.67 1nylA1 ALA 461 HA -0.07 0.11 0.27 -0.75 4.34 3.89 1nylA1 ALA 461 HB3 -0.70 -0.02 -0.11 -0.04 1.41 0.54 1nylA1 ALA 462 H -0.10 0.03 -0.04 -0.55 8.40 7.74 1nylA1 ALA 462 HA -0.14 0.09 0.41 -0.75 4.34 3.96 1nylA1 ALA 462 HB3 -0.15 -0.03 0.06 -0.04 1.41 1.25 1nylA1 HIS 463 H 0.23 -0.05 -0.29 -0.55 8.41 7.76 1nylA1 HIS 463 HA -0.00 0.15 0.66 -0.75 4.63 4.68 1nylA1 HIS 463 HB2 0.01 -0.04 0.21 -0.04 3.26 3.39 1nylA1 HIS 463 HB3 0.01 0.03 0.11 -0.04 3.20 3.30 1nylA1 HIS 463 HD2 0.01 0.05 -0.02 -0.04 6.97 6.97 1nylA1 HIS 463 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 1nylA1 ALA 464 H 0.02 0.39 0.04 -0.55 8.40 8.30 1nylA1 ALA 464 HA 0.05 0.12 0.69 -0.75 4.34 4.45 1nylA1 ALA 464 HB3 0.06 0.11 -0.16 -0.04 1.41 1.38 1nylA1 LEU 465 H 0.05 0.79 0.21 -0.55 8.37 8.88 1nylA1 LEU 465 HA 0.08 0.22 0.83 -0.75 4.35 4.72 1nylA1 LEU 465 HB2 -0.01 -0.04 -0.12 -0.04 1.64 1.43 1nylA1 LEU 465 HB3 0.04 0.08 -0.19 -0.04 1.64 1.53 1nylA1 LEU 465 HG 0.01 0.05 -0.25 -0.04 1.64 1.41 1nylA1 LEU 465 HD13 0.04 0.03 -0.06 -0.04 0.93 0.89 1nylA1 LEU 465 HD23 0.03 -0.00 -0.32 -0.04 0.89 0.55 1nylA1 PRO 466 HA -0.22 0.07 0.56 -0.51 4.44 4.33 1nylA1 PRO 466 HB2 -0.00 0.04 0.23 -0.04 2.28 2.50 1nylA1 PRO 466 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 1nylA1 PRO 466 HG2 0.11 -0.01 0.11 -0.04 2.03 2.20 1nylA1 PRO 466 HG3 0.35 0.01 0.01 -0.04 2.03 2.36 1nylA1 PRO 466 HD2 0.06 0.15 0.24 -0.04 3.68 4.10 1nylA1 PRO 466 HD3 0.12 0.29 0.31 -0.04 3.65 4.33 1nylA1 VAL 467 H -0.21 0.61 0.49 -0.55 8.24 8.58 1nylA1 VAL 467 HA 0.01 0.26 0.99 -0.75 4.13 4.64 1nylA1 VAL 467 HB -0.10 -0.06 -0.08 -0.04 2.12 1.83 1nylA1 VAL 467 HG13 0.23 0.01 -0.23 -0.04 0.97 0.93 1nylA1 VAL 467 HG23 0.09 0.00 -0.21 -0.04 0.95 0.79 1nylA1 GLU 468 H 0.05 0.51 0.23 -0.55 8.60 8.85 1nylA1 GLU 468 HA -0.06 0.08 0.75 -0.75 4.29 4.30 1nylA1 GLU 468 HB2 -0.03 0.04 -0.03 -0.04 2.09 2.03 1nylA1 GLU 468 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 1nylA1 GLU 468 HG2 -0.02 -0.04 -0.25 -0.04 2.34 1.99 1nylA1 GLU 468 HG3 -0.06 -0.02 -0.12 -0.04 2.34 2.11 1nylA1 ILE 469 H -0.03 0.76 0.34 -0.55 8.25 8.76 1nylA1 ILE 469 HA 0.13 0.26 1.04 -0.75 4.18 4.85 1nylA1 ILE 469 HB -0.01 0.03 0.14 -0.04 1.89 2.01 1nylA1 ILE 469 HG12 -0.06 0.02 -0.41 -0.04 1.49 1.00 1nylA1 ILE 469 HG13 -0.08 -0.06 -0.23 -0.04 1.21 0.80 1nylA1 ILE 469 HG23 0.13 -0.02 -0.20 -0.04 0.93 0.80 1nylA1 ILE 469 HD13 -0.00 0.06 -0.24 -0.04 0.88 0.66 1nylA1 ARG 470 H 0.10 0.60 0.21 -0.55 8.46 8.82 1nylA1 ARG 470 HA -0.15 0.17 0.91 -0.75 4.34 4.52 1nylA1 ARG 470 HB2 -0.03 0.02 0.13 -0.04 1.90 1.98 1nylA1 ARG 470 HB3 -0.50 -0.01 -0.08 -0.04 1.80 1.17 1nylA1 ARG 470 HG2 -0.11 -0.01 -0.16 -0.04 1.67 1.36 1nylA1 ARG 470 HG3 -0.01 -0.01 -0.25 -0.04 1.67 1.35 1nylA1 ARG 470 HD2 0.11 -0.01 -0.10 -0.04 3.22 3.18 1nylA1 ARG 470 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1nylA1 LEU 471 H -0.14 0.53 0.19 -0.55 8.37 8.40 1nylA1 LEU 471 HA -0.04 0.06 0.83 -0.75 4.35 4.44 1nylA1 LEU 471 HB2 -0.05 -0.00 0.21 -0.04 1.64 1.75 1nylA1 LEU 471 HB3 -0.01 0.06 0.05 -0.04 1.64 1.69 1nylA1 LEU 471 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 1nylA1 LEU 471 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1nylA1 LEU 471 HD23 0.18 0.01 -0.18 -0.04 0.89 0.86 1nylA1 TYR 472 H 0.08 0.18 0.19 -0.55 8.29 8.19 1nylA1 TYR 472 HA -0.02 0.33 0.70 -0.75 4.56 4.82 1nylA1 TYR 472 HB2 -0.02 0.14 0.15 -0.04 3.06 3.29 1nylA1 TYR 472 HB3 -0.02 -0.10 0.23 -0.04 2.98 3.05 1nylA1 TYR 472 HD2 -0.01 0.13 0.03 -0.04 7.15 7.25 1nylA1 TYR 472 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.75 1nylA1 ASP 473 H 0.15 0.30 0.25 -0.55 8.40 8.55 1nylA1 ASP 473 HA 0.01 -0.04 0.33 -0.75 4.63 4.18 1nylA1 ASP 473 HB2 0.00 0.50 0.04 -0.04 2.71 3.21 1nylA1 ASP 473 HB3 -0.01 0.06 -0.14 -0.04 2.70 2.57 1nylA1 ARG 474 H -0.06 0.07 0.15 -0.55 8.46 8.06 1nylA1 ARG 474 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1nylA1 ARG 474 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 1nylA1 ARG 474 HB3 -0.20 -0.04 0.18 -0.04 1.80 1.69 1nylA1 ARG 474 HG2 -0.13 -0.05 0.14 -0.04 1.67 1.59 1nylA1 ARG 474 HG3 -0.09 0.06 -0.05 -0.04 1.67 1.55 1nylA1 ARG 474 HD2 -0.27 -0.01 0.01 -0.04 3.22 2.90 1nylA1 ARG 474 HD3 -0.71 0.09 0.01 -0.04 3.22 2.57 1nylA1 LEU 475 H 0.00 0.20 0.29 -0.55 8.37 8.33 1nylA1 LEU 475 HA -0.24 0.16 0.50 -0.75 4.35 4.02 1nylA1 LEU 475 HB2 -0.11 0.12 0.26 -0.04 1.64 1.87 1nylA1 LEU 475 HB3 -1.14 -0.13 -0.02 -0.04 1.64 0.31 1nylA1 LEU 475 HG -0.16 0.09 0.07 -0.04 1.64 1.60 1nylA1 LEU 475 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 1nylA1 LEU 475 HD23 -0.44 -0.00 0.09 -0.04 0.89 0.50 1nylA1 PHE 476 H 0.19 0.15 -0.13 -0.55 8.34 8.00 1nylA1 PHE 476 HA 0.09 0.11 1.06 -0.75 4.62 5.12 1nylA1 PHE 476 HB2 0.17 0.02 -0.05 -0.04 3.15 3.25 1nylA1 PHE 476 HB3 0.11 0.05 0.05 -0.04 3.06 3.23 1nylA1 PHE 476 HD2 0.11 0.06 -0.34 -0.04 7.28 7.06 1nylA1 PHE 476 HE2 0.08 0.00 -0.10 -0.04 7.38 7.33 1nylA1 PHE 476 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 1nylA1 SER 477 H 0.23 0.60 0.13 -0.55 8.46 8.88 1nylA1 SER 477 HA 0.16 0.14 0.51 -0.75 4.49 4.55 1nylA1 SER 477 HB2 0.09 -0.02 0.08 -0.04 3.95 4.05 1nylA1 SER 477 HB3 0.09 0.04 -0.06 -0.04 3.93 3.95 1nylA1 VAL 478 H 0.25 0.07 -0.23 -0.55 8.24 7.78 1nylA1 VAL 478 HA 0.11 0.30 0.92 -0.75 4.13 4.70 1nylA1 VAL 478 HB -0.01 -0.07 -0.13 -0.04 2.12 1.88 1nylA1 VAL 478 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 1nylA1 VAL 478 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.74 1nylA1 PRO 479 HA -1.38 0.06 0.46 -0.51 4.44 3.07 1nylA1 PRO 479 HB2 -0.16 0.02 0.05 -0.04 2.28 2.15 1nylA1 PRO 479 HB3 -0.26 0.04 0.11 -0.04 2.02 1.86 1nylA1 PRO 479 HG2 -0.03 0.06 0.08 -0.04 2.03 2.11 1nylA1 PRO 479 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1nylA1 PRO 479 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 1nylA1 PRO 479 HD3 0.04 0.24 0.23 -0.04 3.65 4.12 1nylA1 ASN 480 H -0.13 0.16 -0.27 -0.55 8.53 7.74 1nylA1 ASN 480 HA -0.13 0.25 1.02 -0.75 4.76 5.15 1nylA1 ASN 480 HB2 -0.08 0.08 -0.11 -0.04 2.88 2.72 1nylA1 ASN 480 HB3 -0.07 0.04 0.08 -0.04 2.79 2.80 1nylA1 ASN 480 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 1nylA1 ASN 480 HD22 -0.04 0.09 -0.05 -0.04 7.74 7.70 1nylA1 PRO 481 HA -0.13 0.07 0.24 -0.51 4.44 4.12 1nylA1 PRO 481 HB2 -0.64 -0.02 -0.24 -0.04 2.28 1.33 1nylA1 PRO 481 HB3 -0.84 0.05 -0.09 -0.04 2.02 1.10 1nylA1 PRO 481 HG2 -0.26 -0.00 -0.14 -0.04 2.03 1.60 1nylA1 PRO 481 HG3 -0.02 0.09 -0.09 -0.04 2.03 1.96 1nylA1 PRO 481 HD2 -0.15 0.14 0.09 -0.04 3.68 3.72 1nylA1 PRO 481 HD3 -0.15 0.31 -0.61 -0.04 3.65 3.16 1nylA1 GLY 482 H -0.07 0.11 -0.44 -0.55 8.43 7.48 1nylA1 GLY 482 HA2 0.32 0.05 0.41 -0.51 4.01 4.28 1nylA1 GLY 482 HA3 0.05 0.01 0.28 -0.51 4.01 3.84 1nylA1 ALA 483 H -0.03 0.06 -0.06 -0.55 8.40 7.83 1nylA1 ALA 483 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1nylA1 ALA 483 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 1nylA1 ALA 484 H -0.09 -0.13 -1.74 -0.55 8.40 5.89 1nylA1 ALA 484 HA -0.07 0.03 0.39 -0.75 4.34 3.93 1nylA1 ALA 484 HB3 -0.09 0.09 -0.07 -0.04 1.41 1.29 1nylA1 ASP 485 H -0.08 0.05 0.07 -0.55 8.40 7.89 1nylA1 ASP 485 HA -0.12 0.12 0.37 -0.75 4.63 4.25 1nylA1 ASP 485 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 1nylA1 ASP 485 HB3 -0.06 -0.09 0.15 -0.04 2.70 2.65 1nylA1 ASP 486 H -0.13 0.11 -0.01 -0.55 8.40 7.83 1nylA1 ASP 486 HA -0.38 0.21 0.75 -0.75 4.63 4.46 1nylA1 ASP 486 HB2 -0.09 0.11 -0.16 -0.04 2.71 2.53 1nylA1 ASP 486 HB3 -0.05 -0.11 0.04 -0.04 2.70 2.54 1nylA1 PHE 487 H -0.50 0.20 0.02 -0.55 8.34 7.51 1nylA1 PHE 487 HA -0.02 0.10 0.30 -0.75 4.62 4.24 1nylA1 PHE 487 HB2 0.02 0.06 0.18 -0.04 3.15 3.36 1nylA1 PHE 487 HB3 0.03 -0.01 0.12 -0.04 3.06 3.16 1nylA1 PHE 487 HD2 -0.08 0.06 -0.08 -0.04 7.28 7.14 1nylA1 PHE 487 HE2 -0.05 -0.03 0.01 -0.04 7.38 7.26 1nylA1 PHE 487 HZ -0.04 0.01 0.00 -0.04 7.32 7.26 1nylA1 LEU 488 H 0.10 0.84 0.02 -0.55 8.37 8.79 1nylA1 LEU 488 HA 0.22 0.17 0.58 -0.75 4.35 4.57 1nylA1 LEU 488 HB2 0.11 -0.01 -0.49 -0.04 1.64 1.21 1nylA1 LEU 488 HB3 0.08 -0.16 0.05 -0.04 1.64 1.58 1nylA1 LEU 488 HG 0.11 -0.00 -0.04 -0.04 1.64 1.66 1nylA1 LEU 488 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.95 1nylA1 LEU 488 HD23 0.14 0.02 0.06 -0.04 0.89 1.07 1nylA1 SER 489 H 0.06 0.15 0.09 -0.55 8.46 8.21 1nylA1 SER 489 HA 0.06 0.12 0.34 -0.75 4.49 4.26 1nylA1 SER 489 HB2 0.03 0.05 0.21 -0.04 3.95 4.19 1nylA1 SER 489 HB3 0.03 0.02 0.15 -0.04 3.93 4.09 1nylA1 VAL 490 H 0.14 0.11 -1.12 -0.55 8.24 6.82 1nylA1 VAL 490 HA 0.09 0.24 0.84 -0.75 4.13 4.55 1nylA1 VAL 490 HB 0.06 -0.02 -0.17 -0.04 2.12 1.94 1nylA1 VAL 490 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.91 1nylA1 VAL 490 HG23 0.10 -0.04 0.06 -0.04 0.95 1.02 1nylA1 ILE 491 H 0.15 0.57 0.21 -0.55 8.25 8.63 1nylA1 ILE 491 HA 0.17 0.03 0.63 -0.75 4.18 4.25 1nylA1 ILE 491 HB 0.03 -0.01 0.00 -0.04 1.89 1.87 1nylA1 ILE 491 HG12 0.32 -0.06 -0.03 -0.04 1.49 1.67 1nylA1 ILE 491 HG13 0.25 0.08 0.16 -0.04 1.21 1.66 1nylA1 ILE 491 HG23 -0.17 0.07 -0.01 -0.04 0.93 0.78 1nylA1 ILE 491 HD13 0.28 0.01 0.02 -0.04 0.88 1.15 1nylA1 ASN 492 H -0.14 0.75 0.23 -0.55 8.53 8.81 1nylA1 ASN 492 HA 0.00 0.05 0.39 -0.75 4.76 4.45 1nylA1 ASN 492 HB2 -0.03 -0.06 -0.39 -0.04 2.88 2.36 1nylA1 ASN 492 HB3 -0.08 0.06 -0.04 -0.04 2.79 2.69 1nylA1 ASN 492 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 1nylA1 ASN 492 HD22 -0.02 0.02 -0.23 -0.04 7.74 7.47 1nylA1 PRO 493 HA -0.06 0.06 0.34 -0.51 4.44 4.26 1nylA1 PRO 493 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.23 1nylA1 PRO 493 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1nylA1 PRO 493 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 1nylA1 PRO 493 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1nylA1 PRO 493 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 1nylA1 PRO 493 HD3 0.01 0.38 0.36 -0.04 3.65 4.36 1nylA1 GLU 494 H -0.03 0.10 -0.35 -0.55 8.60 7.77 1nylA1 GLU 494 HA -0.04 0.23 0.80 -0.75 4.29 4.53 1nylA1 GLU 494 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 1nylA1 GLU 494 HB3 -0.03 0.05 0.06 -0.04 1.99 2.02 1nylA1 GLU 494 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.22 1nylA1 GLU 494 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.30 1nylA1 SER 495 H -0.05 0.36 -0.30 -0.55 8.46 7.92 1nylA1 SER 495 HA -0.02 0.10 0.33 -0.75 4.49 4.13 1nylA1 SER 495 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 1nylA1 SER 495 HB3 -0.09 0.10 0.08 -0.04 3.93 3.99 1nylA1 LEU 496 H -0.05 0.10 -0.37 -0.55 8.37 7.50 1nylA1 LEU 496 HA -0.17 0.36 0.56 -0.75 4.35 4.35 1nylA1 LEU 496 HB2 0.00 0.05 -0.25 -0.04 1.64 1.40 1nylA1 LEU 496 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.45 1nylA1 LEU 496 HG -0.16 -0.05 -0.36 -0.04 1.64 1.02 1nylA1 LEU 496 HD13 -0.86 0.01 -0.24 -0.04 0.93 -0.21 1nylA1 LEU 496 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 1nylA1 VAL 497 H -0.18 0.45 0.09 -0.55 8.24 8.05 1nylA1 VAL 497 HA -0.08 0.11 0.82 -0.75 4.13 4.22 1nylA1 VAL 497 HB -0.05 0.02 -0.07 -0.04 2.12 1.98 1nylA1 VAL 497 HG13 -0.06 0.04 0.10 -0.04 0.97 1.01 1nylA1 VAL 497 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 1nylA1 ILE 498 H -0.09 0.14 0.08 -0.55 8.25 7.84 1nylA1 ILE 498 HA -0.09 0.21 0.75 -0.75 4.18 4.29 1nylA1 ILE 498 HB -0.08 -0.02 0.09 -0.04 1.89 1.85 1nylA1 ILE 498 HG12 -0.12 0.00 -0.11 -0.04 1.49 1.22 1nylA1 ILE 498 HG13 -0.10 -0.05 -0.05 -0.04 1.21 0.96 1nylA1 ILE 498 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1nylA1 ILE 498 HD13 -0.09 0.00 -0.05 -0.04 0.88 0.70 1nylA1 LYS 499 H -0.06 0.87 0.45 -0.55 8.42 9.13 1nylA1 LYS 499 HA -0.08 0.10 0.95 -0.75 4.32 4.53 1nylA1 LYS 499 HB2 -0.05 -0.00 0.09 -0.04 1.87 1.87 1nylA1 LYS 499 HB3 -0.08 0.13 0.03 -0.04 1.79 1.83 1nylA1 LYS 499 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.29 1nylA1 LYS 499 HG3 -0.05 -0.02 -0.54 -0.04 1.46 0.81 1nylA1 LYS 499 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1nylA1 LYS 499 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.58 1nylA1 LYS 499 HE2 -0.03 0.01 -0.09 -0.04 2.99 2.84 1nylA1 LYS 499 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.83 1nylA1 GLN 500 H -0.13 0.12 0.18 -0.55 8.47 8.09 1nylA1 GLN 500 HA -0.17 0.16 0.81 -0.75 4.36 4.42 1nylA1 GLN 500 HB2 -0.31 0.06 -0.03 -0.04 2.15 1.84 1nylA1 GLN 500 HB3 -0.16 -0.03 0.04 -0.04 2.02 1.83 1nylA1 GLN 500 HG2 -0.19 0.02 0.20 -0.04 2.40 2.39 1nylA1 GLN 500 HG3 -0.16 -0.01 0.04 -0.04 2.39 2.22 1nylA1 GLN 500 HE21 -0.07 0.04 0.08 -0.04 6.97 6.97 1nylA1 GLN 500 HE22 -0.09 0.00 0.09 -0.04 7.69 7.65 1nylA1 GLY 501 H -0.25 0.95 0.43 -0.55 8.43 9.02 1nylA1 GLY 501 HA2 -0.42 0.09 0.92 -0.51 4.01 4.09 1nylA1 GLY 501 HA3 -0.24 0.08 0.38 -0.51 4.01 3.72 1nylA1 PHE 502 H -0.25 0.23 0.21 -0.55 8.34 7.97 1nylA1 PHE 502 HA -0.22 0.33 1.06 -0.75 4.62 5.05 1nylA1 PHE 502 HB2 -0.51 -0.12 0.05 -0.04 3.15 2.52 1nylA1 PHE 502 HB3 -0.21 0.06 -0.10 -0.04 3.06 2.77 1nylA1 PHE 502 HD2 -0.96 -0.00 -0.25 -0.04 7.28 6.02 1nylA1 PHE 502 HE2 -0.61 0.00 -0.13 -0.04 7.38 6.60 1nylA1 PHE 502 HZ -0.13 -0.03 -0.09 -0.04 7.32 7.03 1nylA1 ALA 503 H 0.01 0.60 0.34 -0.55 8.40 8.79 1nylA1 ALA 503 HA -0.24 0.09 1.01 -0.75 4.34 4.45 1nylA1 ALA 503 HB3 -0.36 0.03 0.01 -0.04 1.41 1.04 1nylA1 GLU 504 H -0.32 0.33 0.24 -0.55 8.60 8.31 1nylA1 GLU 504 HA -0.09 0.24 0.62 -0.75 4.29 4.31 1nylA1 GLU 504 HB2 -0.15 0.02 0.21 -0.04 2.09 2.13 1nylA1 GLU 504 HB3 -0.26 0.03 0.19 -0.04 1.99 1.91 1nylA1 GLU 504 HG2 -0.33 0.12 0.18 -0.04 2.34 2.28 1nylA1 GLU 504 HG3 -0.18 -0.23 -0.11 -0.04 2.34 1.78 1nylA1 PRO 505 HA -0.00 0.15 0.28 -0.51 4.44 4.35 1nylA1 PRO 505 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1nylA1 PRO 505 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 1nylA1 PRO 505 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.09 1nylA1 PRO 505 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 1nylA1 PRO 505 HD2 -0.04 0.05 0.30 -0.04 3.68 3.95 1nylA1 PRO 505 HD3 0.03 0.31 0.06 -0.04 3.65 4.01 1nylA1 SER 506 H -0.06 0.10 -0.27 -0.55 8.46 7.68 1nylA1 SER 506 HA -0.00 0.03 0.36 -0.75 4.49 4.12 1nylA1 SER 506 HB2 -0.04 0.02 0.08 -0.04 3.95 3.96 1nylA1 SER 506 HB3 -0.11 0.00 -0.00 -0.04 3.93 3.78 1nylA1 LEU 507 H -0.13 0.41 -0.53 -0.55 8.37 7.57 1nylA1 LEU 507 HA -0.16 0.01 0.41 -0.75 4.35 3.86 1nylA1 LEU 507 HB2 -0.26 0.15 0.06 -0.04 1.64 1.55 1nylA1 LEU 507 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 1nylA1 LEU 507 HG -0.35 0.03 -0.08 -0.04 1.64 1.20 1nylA1 LEU 507 HD13 -0.62 -0.02 -0.15 -0.04 0.93 0.11 1nylA1 LEU 507 HD23 -1.09 -0.02 -0.09 -0.04 0.89 -0.35 1nylA1 LYS 508 H 0.01 0.23 -0.66 -0.55 8.42 7.44 1nylA1 LYS 508 HA 0.05 0.24 0.84 -0.75 4.32 4.70 1nylA1 ASP 509 H 0.05 0.18 0.18 -0.55 8.40 8.27 1nylA1 ASP 509 HA 0.06 0.12 0.59 -0.75 4.63 4.64 1nylA1 ASP 509 HB2 0.09 0.05 0.13 -0.04 2.71 2.95 1nylA1 ASP 509 HB3 0.08 -0.04 0.05 -0.04 2.70 2.75 1nylA1 ALA 510 H 0.11 0.02 -0.12 -0.55 8.40 7.86 1nylA1 ALA 510 HA 0.38 -0.07 0.30 -0.75 4.34 4.20 1nylA1 ALA 510 HB3 0.15 0.03 -0.07 -0.04 1.41 1.48 1nylA1 VAL 511 H 0.19 -0.01 0.16 -0.55 8.24 8.03 1nylA1 VAL 511 HA 0.07 0.16 0.57 -0.75 4.13 4.18 1nylA1 VAL 511 HB 0.08 -0.02 0.04 -0.04 2.12 2.17 1nylA1 VAL 511 HG13 0.04 -0.02 0.13 -0.04 0.97 1.09 1nylA1 VAL 511 HG23 0.08 0.00 0.08 -0.04 0.95 1.07 1nylA1 ALA 512 H 0.04 0.08 0.17 -0.55 8.40 8.15 1nylA1 ALA 512 HA 0.03 0.12 0.51 -0.75 4.34 4.24 1nylA1 ALA 512 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1nylA1 GLY 513 H 0.04 0.28 0.18 -0.55 8.43 8.38 1nylA1 GLY 513 HA2 0.05 0.06 0.36 -0.51 4.01 3.97 1nylA1 GLY 513 HA3 0.06 0.05 0.52 -0.51 4.01 4.13 1nylA1 LYS 514 H 0.10 0.23 -0.69 -0.55 8.42 7.50 1nylA1 LYS 514 HA 0.05 0.04 0.59 -0.75 4.32 4.25 1nylA1 LYS 514 HB2 0.05 -0.05 -0.01 -0.04 1.87 1.82 1nylA1 LYS 514 HB3 0.14 0.05 0.02 -0.04 1.79 1.95 1nylA1 LYS 514 HG2 -0.22 0.24 -0.02 -0.04 1.46 1.42 1nylA1 LYS 514 HG3 -0.06 -0.05 0.10 -0.04 1.46 1.41 1nylA1 LYS 514 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 1nylA1 LYS 514 HD3 -0.07 -0.06 0.01 -0.04 1.68 1.52 1nylA1 LYS 514 HE2 -0.31 0.12 0.10 -0.04 2.99 2.86 1nylA1 LYS 514 HE3 -0.11 -0.01 0.08 -0.04 2.99 2.91 1nylA1 ALA 515 H 0.01 0.07 0.21 -0.55 8.40 8.15 1nylA1 ALA 515 HA 0.29 0.37 1.13 -0.75 4.34 5.37 1nylA1 ALA 515 HB3 0.11 -0.03 0.03 -0.04 1.41 1.48 1nylA1 PHE 516 H 0.34 0.52 0.41 -0.55 8.34 9.06 1nylA1 PHE 516 HA 0.15 0.27 0.68 -0.75 4.62 4.96 1nylA1 PHE 516 HB2 0.33 -0.10 -0.15 -0.04 3.15 3.18 1nylA1 PHE 516 HB3 0.25 0.06 -0.20 -0.04 3.06 3.14 1nylA1 PHE 516 HD2 0.17 0.05 -0.38 -0.04 7.28 7.09 1nylA1 PHE 516 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 1nylA1 PHE 516 HZ 0.11 -0.11 -0.04 -0.04 7.32 7.24 1nylA1 GLN 517 H 0.22 0.75 0.17 -0.55 8.47 9.06 1nylA1 GLN 517 HA -0.28 0.15 0.92 -0.75 4.36 4.39 1nylA1 GLN 517 HB2 -0.15 0.09 0.01 -0.04 2.15 2.06 1nylA1 GLN 517 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.06 1nylA1 GLN 517 HG2 -0.21 -0.05 -0.36 -0.04 2.40 1.74 1nylA1 GLN 517 HG3 -0.80 -0.02 -0.10 -0.04 2.39 1.43 1nylA1 GLN 517 HE21 -0.08 -0.00 -0.02 -0.04 6.97 6.82 1nylA1 GLN 517 HE22 -0.09 -0.09 -0.11 -0.04 7.69 7.35 1nylA1 PHE 518 H 0.12 0.53 0.18 -0.55 8.34 8.62 1nylA1 PHE 518 HA -0.16 0.37 0.71 -0.75 4.62 4.79 1nylA1 PHE 518 HB2 -0.18 -0.04 0.02 -0.04 3.15 2.92 1nylA1 PHE 518 HB3 -0.32 -0.01 -0.10 -0.04 3.06 2.58 1nylA1 PHE 518 HD2 -0.60 -0.01 -0.50 -0.04 7.28 6.12 1nylA1 PHE 518 HE2 -0.68 0.03 -0.27 -0.04 7.38 6.42 1nylA1 PHE 518 HZ -1.38 0.04 -0.23 -0.04 7.32 5.70 1nylA1 GLU 519 H -0.05 0.63 0.30 -0.55 8.60 8.92 1nylA1 GLU 519 HA -0.08 -0.06 0.34 -0.75 4.29 3.74 1nylA1 GLU 519 HB2 -0.10 0.10 0.11 -0.04 2.09 2.16 1nylA1 GLU 519 HB3 -0.09 -0.08 0.13 -0.04 1.99 1.91 1nylA1 GLU 519 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.17 1nylA1 GLU 519 HG3 -0.04 -0.00 -0.07 -0.04 2.34 2.18 1nylA1 ARG 520 H -0.09 0.07 0.16 -0.55 8.46 8.05 1nylA1 ARG 520 HA -0.08 -0.05 0.36 -0.75 4.34 3.82 1nylA1 ARG 520 HB2 -0.29 0.16 0.13 -0.04 1.90 1.86 1nylA1 ARG 520 HB3 -0.08 -0.01 0.24 -0.04 1.80 1.91 1nylA1 ARG 520 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.59 1nylA1 ARG 520 HG3 -0.05 -0.08 -0.31 -0.04 1.67 1.19 1nylA1 ARG 520 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 1nylA1 ARG 520 HD3 0.03 0.09 -0.06 -0.04 3.22 3.24 1nylA1 GLU 521 H -0.05 0.21 0.05 -0.55 8.60 8.26 1nylA1 GLU 521 HA 0.01 0.13 0.87 -0.75 4.29 4.54 1nylA1 GLU 521 HB2 0.09 0.13 -0.07 -0.04 2.09 2.19 1nylA1 GLU 521 HB3 0.24 -0.05 -0.09 -0.04 1.99 2.05 1nylA1 GLU 521 HG2 -0.39 0.11 -0.39 -0.04 2.34 1.62 1nylA1 GLU 521 HG3 -0.06 -0.00 -0.11 -0.04 2.34 2.12 1nylA1 GLY 522 H 0.02 0.26 0.23 -0.55 8.43 8.39 1nylA1 GLY 522 HA2 -0.11 -0.11 0.24 -0.51 4.01 3.51 1nylA1 GLY 522 HA3 -0.13 0.25 0.84 -0.51 4.01 4.46 1nylA1 TYR 523 H -0.13 0.81 0.37 -0.55 8.29 8.78 1nylA1 TYR 523 HA 0.01 0.26 1.01 -0.75 4.56 5.07 1nylA1 TYR 523 HB2 -0.17 -0.06 0.17 -0.04 3.06 2.96 1nylA1 TYR 523 HB3 -0.09 0.05 0.02 -0.04 2.98 2.92 1nylA1 TYR 523 HD2 -0.04 0.09 -0.20 -0.04 7.15 6.96 1nylA1 TYR 523 HE2 -0.01 0.09 -0.19 -0.04 6.85 6.70 1nylA1 PHE 524 H 0.09 0.61 0.39 -0.55 8.34 8.88 1nylA1 PHE 524 HA -0.04 0.23 1.13 -0.75 4.62 5.19 1nylA1 PHE 524 HB2 -1.07 -0.03 -0.14 -0.04 3.15 1.87 1nylA1 PHE 524 HB3 -0.12 0.02 -0.17 -0.04 3.06 2.75 1nylA1 PHE 524 HD2 -0.35 0.02 -0.51 -0.04 7.28 6.40 1nylA1 PHE 524 HE2 -0.08 -0.05 -0.37 -0.04 7.38 6.85 1nylA1 PHE 524 HZ -0.03 0.01 -0.29 -0.04 7.32 6.98 1nylA1 CYS 525 H 0.23 0.52 0.34 -0.55 8.50 9.04 1nylA1 CYS 525 HA 0.30 0.28 0.85 -0.75 4.58 5.26 1nylA1 CYS 525 HB2 0.13 0.04 -0.23 -0.04 2.97 2.87 1nylA1 CYS 525 HB3 0.13 -0.06 -0.31 -0.04 2.97 2.69 1nylA1 LEU 526 H 0.09 0.27 0.14 -0.55 8.37 8.31 1nylA1 LEU 526 HA -0.46 0.22 0.57 -0.75 4.35 3.92 1nylA1 LEU 526 HB2 -0.16 0.08 0.02 -0.04 1.64 1.54 1nylA1 LEU 526 HB3 -0.05 -0.20 0.07 -0.04 1.64 1.43 1nylA1 LEU 526 HG -0.16 0.05 -0.09 -0.04 1.64 1.40 1nylA1 LEU 526 HD13 -0.49 0.05 -0.00 -0.04 0.93 0.44 1nylA1 LEU 526 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.72 1nylA1 ASP 527 H -0.12 0.92 0.45 -0.55 8.40 9.10 1nylA1 ASP 527 HA 0.01 0.13 0.60 -0.75 4.63 4.61 1nylA1 ASP 527 HB2 0.08 0.08 0.03 -0.04 2.71 2.85 1nylA1 ASP 527 HB3 0.04 -0.10 0.17 -0.04 2.70 2.77 1nylA1 SER 528 H -0.04 0.20 0.24 -0.55 8.46 8.32 1nylA1 SER 528 HA -0.05 0.14 0.33 -0.75 4.49 4.15 1nylA1 SER 528 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.89 1nylA1 SER 528 HB3 -0.04 0.06 0.11 -0.04 3.93 4.01 1nylA1 ARG 529 H -0.13 -0.03 -0.22 -0.55 8.46 7.53 1nylA1 ARG 529 HA -0.16 0.18 0.67 -0.75 4.34 4.28 1nylA1 ARG 529 HB2 -0.21 -0.04 0.02 -0.04 1.90 1.63 1nylA1 ARG 529 HB3 -0.64 -0.04 0.03 -0.04 1.80 1.10 1nylA1 ARG 529 HG2 -0.26 -0.03 -0.04 -0.04 1.67 1.31 1nylA1 ARG 529 HG3 -0.46 0.04 -0.14 -0.04 1.67 1.06 1nylA1 ARG 529 HD2 -0.12 0.01 0.03 -0.04 3.22 3.11 1nylA1 ARG 529 HD3 -0.13 0.06 0.03 -0.04 3.22 3.13 1nylA1 HIS 530 H -0.17 -0.01 -0.11 -0.55 8.41 7.58 1nylA1 HIS 530 HA -0.01 0.20 0.67 -0.75 4.63 4.73 1nylA1 HIS 530 HB2 -0.01 0.01 0.06 -0.04 3.26 3.29 1nylA1 HIS 530 HB3 -0.01 0.05 0.05 -0.04 3.20 3.25 1nylA1 HIS 530 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1nylA1 HIS 530 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.64 1nylA1 THR 532 HA -0.02 -0.03 -0.15 -0.75 4.39 3.44 1nylA1 THR 532 HB -0.00 -0.07 -0.01 -0.04 4.32 4.20 1nylA1 THR 532 HG23 0.01 0.13 -0.08 -0.04 1.22 1.23 1nylA1 ALA 533 H 0.00 -0.01 0.06 -0.55 8.40 7.91 1nylA1 ALA 533 HA 0.01 0.28 0.80 -0.75 4.34 4.67 1nylA1 ALA 533 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 1nylA1 GLU 534 H 0.01 0.04 0.13 -0.55 8.60 8.24 1nylA1 GLU 534 HA 0.02 0.13 0.52 -0.75 4.29 4.20 1nylA1 GLU 534 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1nylA1 GLU 534 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1nylA1 GLU 534 HG2 0.01 0.11 -0.35 -0.04 2.34 2.07 1nylA1 GLU 534 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1nylA1 LYS 535 H 0.01 -0.04 -0.60 -0.55 8.42 7.23 1nylA1 LYS 535 HA 0.01 0.31 0.64 -0.75 4.32 4.53 1nylA1 LYS 535 HB2 -0.00 -0.00 -0.23 -0.04 1.87 1.60 1nylA1 LYS 535 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.68 1nylA1 LYS 535 HG2 -0.02 -0.12 -0.07 -0.04 1.46 1.21 1nylA1 LYS 535 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.22 1nylA1 LYS 535 HD2 -0.01 0.11 -0.04 -0.04 1.69 1.71 1nylA1 LYS 535 HD3 -0.02 0.14 0.08 -0.04 1.68 1.84 1nylA1 LYS 535 HE2 -0.08 0.01 -0.31 -0.04 2.99 2.57 1nylA1 LYS 535 HE3 -0.05 -0.07 -0.10 -0.04 2.99 2.72 1nylA1 PRO 536 HA -0.07 0.27 0.54 -0.51 4.44 4.67 1nylA1 PRO 536 HB2 0.13 -0.09 -0.05 -0.04 2.28 2.23 1nylA1 PRO 536 HB3 -0.13 0.07 0.05 -0.04 2.02 1.97 1nylA1 PRO 536 HG2 0.08 0.05 0.00 -0.04 2.03 2.12 1nylA1 PRO 536 HG3 0.01 0.22 -0.08 -0.04 2.03 2.15 1nylA1 PRO 536 HD2 0.07 0.06 -0.01 -0.04 3.68 3.76 1nylA1 PRO 536 HD3 0.03 0.12 -0.36 -0.04 3.65 3.40 1nylA1 VAL 537 H -0.15 0.23 0.23 -0.55 8.24 8.00 1nylA1 VAL 537 HA 0.03 0.19 0.96 -0.75 4.13 4.55 1nylA1 VAL 537 HB 0.01 -0.15 0.19 -0.04 2.12 2.12 1nylA1 VAL 537 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 1nylA1 VAL 537 HG23 0.04 0.06 -0.13 -0.04 0.95 0.88 1nylA1 PHE 538 H 0.25 0.63 0.23 -0.55 8.34 8.90 1nylA1 PHE 538 HA 0.12 0.26 1.01 -0.75 4.62 5.25 1nylA1 PHE 538 HB2 0.09 0.04 0.06 -0.04 3.15 3.30 1nylA1 PHE 538 HB3 0.13 -0.02 -0.19 -0.04 3.06 2.93 1nylA1 PHE 538 HD2 0.07 0.03 -0.30 -0.04 7.28 7.04 1nylA1 PHE 538 HE2 0.02 0.04 -0.18 -0.04 7.38 7.22 1nylA1 PHE 538 HZ -0.05 0.14 -0.08 -0.04 7.32 7.29 1nylA1 ASN 539 H 0.20 0.79 0.33 -0.55 8.53 9.31 1nylA1 ASN 539 HA 0.29 0.08 0.81 -0.75 4.76 5.18 1nylA1 ASN 539 HB2 0.14 0.12 0.16 -0.04 2.88 3.26 1nylA1 ASN 539 HB3 0.22 0.06 0.01 -0.04 2.79 3.04 1nylA1 ASN 539 HD21 0.11 -0.21 0.04 -0.04 7.03 6.93 1nylA1 ASN 539 HD22 0.08 0.20 0.02 -0.04 7.74 8.00 1nylA1 ARG 540 H 0.19 0.45 0.26 -0.55 8.46 8.81 1nylA1 ARG 540 HA -0.79 0.16 0.75 -0.75 4.34 3.71 1nylA1 ARG 540 HB2 -0.08 -0.02 -0.01 -0.04 1.90 1.75 1nylA1 ARG 540 HB3 -0.07 -0.13 0.25 -0.04 1.80 1.81 1nylA1 ARG 540 HG2 -0.39 -0.03 -0.35 -0.04 1.67 0.86 1nylA1 ARG 540 HG3 -1.48 0.03 -0.16 -0.04 1.67 0.02 1nylA1 ARG 540 HD2 -0.15 0.06 -0.09 -0.04 3.22 3.00 1nylA1 ARG 540 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.06 1nylA1 THR 541 H -0.20 0.32 0.35 -0.55 8.28 8.21 1nylA1 THR 541 HA -0.02 0.12 0.38 -0.75 4.39 4.12 1nylA1 THR 541 HB -0.09 -0.10 0.09 -0.04 4.32 4.18 1nylA1 THR 541 HG23 -0.24 -0.05 -0.32 -0.04 1.22 0.57 1nylA1 VAL 542 H -0.13 0.32 0.18 -0.55 8.24 8.06 1nylA1 VAL 542 HA -0.05 0.14 0.59 -0.75 4.13 4.05 1nylA1 VAL 542 HB -0.14 0.03 -0.19 -0.04 2.12 1.78 1nylA1 VAL 542 HG13 -0.10 0.02 -0.18 -0.04 0.97 0.66 1nylA1 VAL 542 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 1nylA1 GLY 543 H -0.01 0.09 0.07 -0.55 8.43 8.03 1nylA1 GLY 543 HA2 -0.03 0.13 0.76 -0.51 4.01 4.36 1nylA1 GLY 543 HA3 -0.01 0.07 0.35 -0.51 4.01 3.92 1nylA1 LEU 544 H 0.02 0.16 0.02 -0.55 8.37 8.02 1nylA1 LEU 544 HA 0.14 0.17 0.59 -0.75 4.35 4.50 1nylA1 LEU 544 HB2 0.01 0.05 -0.00 -0.04 1.64 1.65 1nylA1 LEU 544 HB3 0.03 -0.14 -0.02 -0.04 1.64 1.46 1nylA1 LEU 544 HG -0.01 0.08 -0.02 -0.04 1.64 1.65 1nylA1 LEU 544 HD13 -0.09 0.00 -0.15 -0.04 0.93 0.64 1nylA1 LEU 544 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1nylA1 ARG 545 H 0.07 0.16 0.09 -0.55 8.46 8.23 1nylA1 ARG 545 HA 0.03 0.11 0.38 -0.75 4.34 4.10 1nylA1 ASP 546 H 0.03 0.00 -0.28 -0.55 8.40 7.61 1nylA1 ASP 546 HA 0.02 0.07 0.09 -0.75 4.63 4.05 1nylA1 ASP 546 HB2 0.01 0.02 -0.06 -0.04 2.71 2.64 1nylA1 ASP 546 HB3 0.01 0.05 0.01 -0.04 2.70 2.73