============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 4 1.000 59.798 29.521 49.334 -99.200 -91.000 HIS 16 0.900 52.340 43.786 47.740 -99.200 -91.000 TYR 27 0.840 44.367 35.272 51.916 -99.200 -91.000 PHE 31 1.000 31.470 31.084 49.767 -99.200 -91.000 PHE 43 1.000 47.960 37.797 49.226 -99.200 -91.000 TRP 51 1.040 59.314 32.828 34.831 -99.200 -91.000 TRP6 51 1.020 58.683 30.645 34.133 -99.200 -91.000 TYR 84 0.840 48.583 19.083 50.987 -99.200 -91.000 HIS 100 0.900 44.994 43.760 24.944 -99.200 -91.000 TYR 111 0.840 46.422 39.763 31.239 -99.200 -91.000 TYR 117 0.840 30.791 43.895 39.015 -99.200 -91.000 HIS 131 0.900 33.930 32.912 29.626 -99.200 -91.000 TYR 162 0.840 37.644 23.499 25.342 -99.200 -91.000 PHE 168 1.000 50.103 25.468 29.423 -99.200 -91.000 HIS 182 0.900 50.563 25.332 23.695 -99.200 -91.000 HIS 210 0.900 43.137 36.635 13.872 -99.200 -91.000 HIS 214 0.900 37.108 25.027 17.731 -99.200 -91.000 HIS 216 0.900 32.784 29.600 21.224 -99.200 -91.000 TYR 218 0.840 34.010 27.086 17.804 -99.200 -91.000 TYR 220 0.840 26.174 22.960 26.820 -99.200 -91.000 HIS 222 0.900 25.871 22.550 17.263 -99.200 -91.000 TYR 235 0.840 30.776 13.718 32.019 -99.200 -91.000 PHE 243 1.000 43.950 21.908 24.287 -99.200 -91.000 PHE 255 1.000 52.495 32.734 34.439 -99.200 -91.000 PHE 262 1.000 29.952 33.481 23.169 -99.200 -91.000 PHE 271 1.000 8.217 34.652 29.100 -99.200 -91.000 TYR 272 0.840 9.240 32.769 39.905 -99.200 -91.000 HIS 287 0.900 7.288 22.534 22.477 -99.200 -91.000 PHE 292 1.000 10.166 27.781 22.871 -99.200 -91.000 TYR 301 0.840 13.842 22.577 40.402 -99.200 -91.000 HIS 303 0.900 11.259 21.285 46.533 -99.200 -91.000 TYR 307 0.840 10.709 31.207 47.077 -99.200 -91.000 TRP 319 1.040 4.116 31.341 40.039 -99.200 -91.000 TRP6 319 1.020 2.289 32.806 39.792 -99.200 -91.000 TYR 323 0.840 1.594 27.077 40.875 -99.200 -91.000 HIS 325 0.900 8.835 20.180 41.801 -99.200 -91.000 HIS 326 0.900 8.506 28.782 42.667 -99.200 -91.000 TRP 342 1.040 4.924 25.400 23.723 -99.200 -91.000 TRP6 342 1.020 5.667 24.628 25.838 -99.200 -91.000 TYR 346 0.840 3.420 22.865 29.267 -99.200 -91.000 PHE 347 1.000 2.535 26.381 32.799 -99.200 -91.000 PHE 354 1.000 3.215 32.142 31.309 -99.200 -91.000 PHE 355 1.000 5.580 35.899 38.345 -99.200 -91.000 PHE 366 1.000 17.670 34.391 36.379 -99.200 -91.000 HIS 368 0.900 14.612 33.440 46.773 -99.200 -91.000 PHE 370 1.000 22.336 33.007 39.566 -99.200 -91.000 TYR 379 0.840 18.088 24.474 58.443 -99.200 -91.000 HIS 383 0.900 17.918 25.175 62.502 -99.200 -91.000 TRP 404 1.040 12.811 16.900 36.368 -99.200 -91.000 TRP6 404 1.020 12.669 18.349 38.238 -99.200 -91.000 TYR 405 0.840 11.278 16.283 43.229 -99.200 -91.000 HIS 407 0.900 9.564 10.720 43.453 -99.200 -91.000 HIS 418 0.900 14.654 21.424 56.298 -99.200 -91.000 TYR 421 0.840 16.051 17.626 45.826 -99.200 -91.000 TYR 422 0.840 21.048 24.857 45.044 -99.200 -91.000 HIS 424 0.900 23.250 26.046 36.722 -99.200 -91.000 PHE 425 1.000 14.013 21.217 34.608 -99.200 -91.000 TYR 428 0.840 17.073 16.685 32.555 -99.200 -91.000 PHE 430 1.000 18.140 18.939 38.086 -99.200 -91.000 HIS 431 0.900 24.540 23.127 41.472 -99.200 -91.000 TYR 434 0.840 20.420 15.287 49.449 -99.200 -91.000 HIS 443 0.900 32.387 7.259 54.199 -99.200 -91.000 TYR 460 0.840 29.033 10.373 41.150 -99.200 -91.000 HIS 464 0.900 29.177 23.592 42.303 -99.200 -91.000 HIS 468 0.900 41.504 18.234 48.250 -99.200 -91.000 TYR 470 0.840 31.552 15.195 44.244 -99.200 -91.000 PHE 479 1.000 43.510 18.017 31.722 -99.200 -91.000 TYR 480 0.840 42.720 16.548 37.981 -99.200 -91.000 TRP 502 1.040 52.942 9.195 43.363 -99.200 -91.000 TRP6 502 1.020 52.791 6.829 43.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0xA1 ASN 9 HA 0.12 -0.01 0.21 -0.75 4.76 4.33 1f0xA1 ASN 9 HB2 0.04 0.05 0.07 -0.04 2.88 2.99 1f0xA1 ASN 9 HB3 0.05 0.01 -0.08 -0.04 2.79 2.72 1f0xA1 ASN 9 HD21 0.09 0.04 -0.00 -0.04 7.03 7.12 1f0xA1 ASN 9 HD22 0.07 -0.01 -0.07 -0.04 7.74 7.69 1f0xA1 LYS 10 H 0.04 0.27 0.13 -0.55 8.42 8.30 1f0xA1 LYS 10 HA 0.02 0.10 0.50 -0.75 4.32 4.19 1f0xA1 LYS 10 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 1f0xA1 LYS 10 HB3 0.01 0.01 0.03 -0.04 1.79 1.81 1f0xA1 LYS 10 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1f0xA1 LYS 10 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1f0xA1 LYS 10 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1f0xA1 LYS 10 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1f0xA1 LYS 10 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1f0xA1 LYS 10 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1f0xA1 ALA 11 H 0.05 0.17 -0.10 -0.55 8.40 7.97 1f0xA1 ALA 11 HA 0.02 0.09 0.37 -0.75 4.34 4.07 1f0xA1 ALA 11 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1f0xA1 PHE 12 H 0.18 0.14 -0.22 -0.55 8.34 7.89 1f0xA1 PHE 12 HA -0.02 0.06 0.33 -0.75 4.62 4.23 1f0xA1 PHE 12 HB2 -0.02 0.06 0.08 -0.04 3.15 3.23 1f0xA1 PHE 12 HB3 -0.02 0.06 0.09 -0.04 3.06 3.15 1f0xA1 PHE 12 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 1f0xA1 PHE 12 HE2 -0.04 -0.04 -0.33 -0.04 7.38 6.93 1f0xA1 PHE 12 HZ -0.05 -0.00 -0.16 -0.04 7.32 7.06 1f0xA1 LEU 13 H 0.01 0.46 -0.28 -0.55 8.37 8.02 1f0xA1 LEU 13 HA -0.43 0.02 0.32 -0.75 4.35 3.51 1f0xA1 LEU 13 HB2 -0.04 0.10 0.08 -0.04 1.64 1.74 1f0xA1 LEU 13 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 1f0xA1 LEU 13 HG 0.07 0.17 0.07 -0.04 1.64 1.91 1f0xA1 LEU 13 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1f0xA1 LEU 13 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1f0xA1 ASN 14 H -0.06 0.42 -0.27 -0.55 8.53 8.08 1f0xA1 ASN 14 HA -0.05 0.01 0.42 -0.75 4.76 4.38 1f0xA1 ASN 14 HB2 -0.02 0.14 0.12 -0.04 2.88 3.08 1f0xA1 ASN 14 HB3 -0.02 -0.05 -0.04 -0.04 2.79 2.64 1f0xA1 ASN 14 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.91 1f0xA1 ASN 14 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 1f0xA1 GLU 15 H -0.08 0.54 -0.21 -0.55 8.60 8.30 1f0xA1 GLU 15 HA -0.04 0.02 0.49 -0.75 4.29 4.01 1f0xA1 GLU 15 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 1f0xA1 GLU 15 HB3 -0.08 0.24 0.14 -0.04 1.99 2.25 1f0xA1 GLU 15 HG2 -0.04 -0.03 -0.23 -0.04 2.34 2.00 1f0xA1 GLU 15 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1f0xA1 LEU 16 H -0.29 0.45 -0.19 -0.55 8.37 7.79 1f0xA1 LEU 16 HA -0.14 0.01 0.35 -0.75 4.35 3.82 1f0xA1 LEU 16 HB2 -0.29 0.14 0.10 -0.04 1.64 1.54 1f0xA1 LEU 16 HB3 -0.19 -0.03 -0.07 -0.04 1.64 1.31 1f0xA1 LEU 16 HG -1.02 0.17 -0.07 -0.04 1.64 0.69 1f0xA1 LEU 16 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.27 1f0xA1 LEU 16 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.58 1f0xA1 ALA 17 H -0.11 0.62 -0.13 -0.55 8.40 8.24 1f0xA1 ALA 17 HA -0.02 0.08 0.14 -0.75 4.34 3.78 1f0xA1 ALA 17 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 1f0xA1 ARG 18 H -0.05 0.36 -0.59 -0.55 8.46 7.64 1f0xA1 ARG 18 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1f0xA1 ARG 18 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1f0xA1 ARG 18 HB3 -0.03 0.15 0.20 -0.04 1.80 2.09 1f0xA1 ARG 18 HG2 -0.00 0.01 -0.28 -0.04 1.67 1.36 1f0xA1 ARG 18 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.59 1f0xA1 ARG 18 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1f0xA1 ARG 18 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1f0xA1 LEU 19 H -0.03 0.44 -0.16 -0.55 8.37 8.07 1f0xA1 LEU 19 HA 0.00 0.06 0.56 -0.75 4.35 4.21 1f0xA1 LEU 19 HB2 -0.03 0.08 0.08 -0.04 1.64 1.72 1f0xA1 LEU 19 HB3 -0.00 -0.12 -0.03 -0.04 1.64 1.45 1f0xA1 LEU 19 HG -0.03 0.21 0.00 -0.04 1.64 1.79 1f0xA1 LEU 19 HD13 -0.04 -0.04 -0.23 -0.04 0.93 0.58 1f0xA1 LEU 19 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1f0xA1 VAL 20 H 0.00 0.52 -0.08 -0.55 8.24 8.13 1f0xA1 VAL 20 HA 0.03 0.14 1.03 -0.75 4.13 4.57 1f0xA1 VAL 20 HB 0.05 0.04 0.04 -0.04 2.12 2.21 1f0xA1 VAL 20 HG13 -0.00 -0.06 -0.20 -0.04 0.97 0.67 1f0xA1 VAL 20 HG23 0.06 0.13 -0.23 -0.04 0.95 0.87 1f0xA1 GLY 21 H 0.03 0.33 -0.15 -0.55 8.43 8.10 1f0xA1 GLY 21 HA2 0.03 0.06 0.41 -0.51 4.01 4.00 1f0xA1 GLY 21 HA3 0.11 0.10 0.68 -0.51 4.01 4.38 1f0xA1 SER 22 H -0.02 0.15 0.16 -0.55 8.46 8.20 1f0xA1 SER 22 HA -0.02 0.09 0.41 -0.75 4.49 4.22 1f0xA1 SER 22 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 1f0xA1 SER 22 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 1f0xA1 SER 23 H -0.17 0.06 -0.19 -0.55 8.46 7.62 1f0xA1 SER 23 HA -0.15 0.12 0.53 -0.75 4.49 4.24 1f0xA1 SER 23 HB2 -0.26 0.02 0.13 -0.04 3.95 3.80 1f0xA1 SER 23 HB3 -0.20 -0.06 0.09 -0.04 3.93 3.73 1f0xA1 HIS 24 H -0.05 0.41 -0.68 -0.55 8.41 7.55 1f0xA1 HIS 24 HA -0.04 0.15 0.79 -0.75 4.63 4.78 1f0xA1 HIS 24 HB2 0.04 0.11 -0.08 -0.04 3.26 3.29 1f0xA1 HIS 24 HB3 0.11 0.05 0.19 -0.04 3.20 3.51 1f0xA1 HIS 24 HD2 -0.09 0.03 -0.08 -0.04 6.97 6.78 1f0xA1 HIS 24 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 1f0xA1 LEU 25 H 0.04 0.45 -0.21 -0.55 8.37 8.11 1f0xA1 LEU 25 HA 0.11 0.19 0.88 -0.75 4.35 4.77 1f0xA1 LEU 25 HB2 0.01 0.00 -0.21 -0.04 1.64 1.40 1f0xA1 LEU 25 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 1f0xA1 LEU 25 HG -0.02 -0.03 -0.27 -0.04 1.64 1.28 1f0xA1 LEU 25 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 1f0xA1 LEU 25 HD23 -0.08 -0.05 -0.08 -0.04 0.89 0.64 1f0xA1 LEU 26 H 0.08 0.66 0.29 -0.55 8.37 8.85 1f0xA1 LEU 26 HA 0.05 0.11 0.87 -0.75 4.35 4.63 1f0xA1 LEU 26 HB2 0.15 0.02 0.05 -0.04 1.64 1.82 1f0xA1 LEU 26 HB3 0.12 -0.07 -0.13 -0.04 1.64 1.52 1f0xA1 LEU 26 HG 0.16 0.02 -0.34 -0.04 1.64 1.44 1f0xA1 LEU 26 HD13 0.23 0.02 -0.11 -0.04 0.93 1.03 1f0xA1 LEU 26 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 1f0xA1 THR 27 H 0.03 -0.07 0.19 -0.55 8.28 7.88 1f0xA1 THR 27 HA 0.03 0.33 0.99 -0.75 4.39 4.99 1f0xA1 THR 27 HB 0.02 0.07 0.12 -0.04 4.32 4.49 1f0xA1 THR 27 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1f0xA1 ASP 28 H 0.03 -0.09 0.18 -0.55 8.40 7.98 1f0xA1 ASP 28 HA 0.02 0.20 0.51 -0.75 4.63 4.61 1f0xA1 ASP 28 HB2 0.02 0.08 0.17 -0.04 2.71 2.94 1f0xA1 ASP 28 HB3 0.03 -0.03 0.22 -0.04 2.70 2.89 1f0xA1 PRO 29 HA 0.04 0.11 0.35 -0.51 4.44 4.44 1f0xA1 PRO 29 HB2 0.02 -0.04 0.09 -0.04 2.28 2.31 1f0xA1 PRO 29 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1f0xA1 PRO 29 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1f0xA1 PRO 29 HG3 0.03 0.12 0.15 -0.04 2.03 2.29 1f0xA1 PRO 29 HD2 0.02 0.01 0.28 -0.04 3.68 3.94 1f0xA1 PRO 29 HD3 0.03 0.51 0.41 -0.04 3.65 4.56 1f0xA1 ALA 30 H 0.03 0.09 -0.28 -0.55 8.40 7.69 1f0xA1 ALA 30 HA 0.02 0.11 0.46 -0.75 4.34 4.18 1f0xA1 ALA 30 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1f0xA1 LYS 31 H 0.05 0.44 -0.16 -0.55 8.42 8.20 1f0xA1 LYS 31 HA 0.06 0.15 0.67 -0.75 4.32 4.44 1f0xA1 LYS 31 HB2 0.07 0.03 0.08 -0.04 1.87 2.02 1f0xA1 LYS 31 HB3 0.10 0.02 0.03 -0.04 1.79 1.90 1f0xA1 LYS 31 HG2 0.03 -0.09 0.02 -0.04 1.46 1.38 1f0xA1 LYS 31 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 1f0xA1 LYS 31 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 1f0xA1 LYS 31 HD3 0.03 0.04 -0.13 -0.04 1.68 1.59 1f0xA1 LYS 31 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1f0xA1 LYS 31 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1f0xA1 THR 32 H 0.09 0.38 -0.18 -0.55 8.28 8.02 1f0xA1 THR 32 HA 0.37 0.13 0.60 -0.75 4.39 4.74 1f0xA1 THR 32 HB 0.13 -0.00 -0.10 -0.04 4.32 4.31 1f0xA1 THR 32 HG23 0.09 0.03 -0.43 -0.04 1.22 0.87 1f0xA1 ALA 33 H 0.06 0.26 -0.39 -0.55 8.40 7.78 1f0xA1 ALA 33 HA 0.04 0.05 0.32 -0.75 4.34 4.00 1f0xA1 ALA 33 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1f0xA1 ARG 34 H -0.04 0.18 -0.47 -0.55 8.46 7.58 1f0xA1 ARG 34 HA -0.16 0.07 0.27 -0.75 4.34 3.77 1f0xA1 ARG 34 HB2 -0.18 -0.01 0.05 -0.04 1.90 1.71 1f0xA1 ARG 34 HB3 -0.43 0.08 0.01 -0.04 1.80 1.42 1f0xA1 ARG 34 HG2 -1.00 0.01 -0.23 -0.04 1.67 0.40 1f0xA1 ARG 34 HG3 -0.30 0.01 0.02 -0.04 1.67 1.36 1f0xA1 ARG 34 HD2 -0.15 -0.01 -0.01 -0.04 3.22 3.01 1f0xA1 ARG 34 HD3 -0.29 0.01 -0.04 -0.04 3.22 2.86 1f0xA1 TYR 35 H 0.06 0.40 -0.54 -0.55 8.29 7.66 1f0xA1 TYR 35 HA 0.05 0.21 0.79 -0.75 4.56 4.86 1f0xA1 TYR 35 HB2 0.03 0.07 -0.06 -0.04 3.06 3.06 1f0xA1 TYR 35 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 1f0xA1 TYR 35 HD2 0.10 -0.01 -0.04 -0.04 7.15 7.16 1f0xA1 TYR 35 HE2 0.23 0.02 -0.06 -0.04 6.85 7.00 1f0xA1 ARG 36 H 0.06 0.38 -0.12 -0.55 8.46 8.23 1f0xA1 ARG 36 HA 0.07 0.12 0.79 -0.75 4.34 4.56 1f0xA1 ARG 36 HB2 0.05 -0.03 0.07 -0.04 1.90 1.95 1f0xA1 ARG 36 HB3 0.05 0.18 0.19 -0.04 1.80 2.17 1f0xA1 ARG 36 HG2 0.06 -0.03 -0.17 -0.04 1.67 1.49 1f0xA1 ARG 36 HG3 0.11 0.16 -0.19 -0.04 1.67 1.71 1f0xA1 ARG 36 HD2 0.04 0.03 0.06 -0.04 3.22 3.32 1f0xA1 ARG 36 HD3 0.05 -0.03 -0.09 -0.04 3.22 3.11 1f0xA1 LYS 37 H 0.02 0.24 -0.15 -0.55 8.42 7.98 1f0xA1 LYS 37 HA 0.03 0.20 0.91 -0.75 4.32 4.70 1f0xA1 LYS 37 HB2 -0.00 -0.10 -0.02 -0.04 1.87 1.71 1f0xA1 LYS 37 HB3 -0.02 0.07 0.06 -0.04 1.79 1.87 1f0xA1 LYS 37 HG2 -0.02 0.25 -0.46 -0.04 1.46 1.19 1f0xA1 LYS 37 HG3 -0.01 -0.07 -0.10 -0.04 1.46 1.23 1f0xA1 LYS 37 HD2 -0.03 -0.09 -0.08 -0.04 1.69 1.45 1f0xA1 LYS 37 HD3 -0.06 -0.01 -0.11 -0.04 1.68 1.47 1f0xA1 LYS 37 HE2 -0.08 0.09 -0.10 -0.04 2.99 2.85 1f0xA1 LYS 37 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.78 1f0xA1 GLY 38 H 0.04 0.73 0.05 -0.55 8.43 8.71 1f0xA1 GLY 38 HA2 0.09 -0.01 0.28 -0.51 4.01 3.86 1f0xA1 GLY 38 HA3 0.08 0.16 0.29 -0.51 4.01 4.04 1f0xA1 PHE 39 H 0.21 0.12 0.09 -0.55 8.34 8.20 1f0xA1 PHE 39 HA 0.01 0.13 0.34 -0.75 4.62 4.35 1f0xA1 PHE 39 HB2 0.01 0.16 0.17 -0.04 3.15 3.44 1f0xA1 PHE 39 HB3 -0.00 -0.08 -0.01 -0.04 3.06 2.93 1f0xA1 PHE 39 HD2 0.00 0.06 -0.10 -0.04 7.28 7.20 1f0xA1 PHE 39 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1f0xA1 PHE 39 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 1f0xA1 ARG 40 H 0.17 -0.06 -0.07 -0.55 8.46 7.95 1f0xA1 ARG 40 HA 0.03 0.28 1.03 -0.75 4.34 4.92 1f0xA1 ARG 40 HB2 0.19 -0.05 -0.02 -0.04 1.90 1.98 1f0xA1 ARG 40 HB3 0.12 -0.01 0.08 -0.04 1.80 1.95 1f0xA1 ARG 40 HG2 0.08 -0.01 -0.14 -0.04 1.67 1.57 1f0xA1 ARG 40 HG3 0.08 0.03 0.07 -0.04 1.67 1.81 1f0xA1 ARG 40 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.20 1f0xA1 ARG 40 HD3 0.13 -0.02 -0.04 -0.04 3.22 3.25 1f0xA1 SER 41 H 0.08 0.04 0.02 -0.55 8.46 8.06 1f0xA1 SER 41 HA 0.03 0.21 0.47 -0.75 4.49 4.44 1f0xA1 SER 41 HB2 0.04 -0.09 0.12 -0.04 3.95 3.98 1f0xA1 SER 41 HB3 0.05 0.15 -0.18 -0.04 3.93 3.91 1f0xA1 GLY 42 H 0.03 0.12 0.07 -0.55 8.43 8.11 1f0xA1 GLY 42 HA2 0.04 0.00 0.44 -0.51 4.01 3.98 1f0xA1 GLY 42 HA3 0.07 0.11 0.78 -0.51 4.01 4.47 1f0xA1 GLN 43 H 0.02 0.19 0.30 -0.55 8.47 8.43 1f0xA1 GLN 43 HA 0.04 0.53 0.85 -0.75 4.36 5.03 1f0xA1 GLN 43 HB2 0.02 0.04 -0.32 -0.04 2.15 1.85 1f0xA1 GLN 43 HB3 0.01 -0.13 -0.07 -0.04 2.02 1.79 1f0xA1 GLN 43 HG2 0.02 -0.10 -0.17 -0.04 2.40 2.11 1f0xA1 GLN 43 HG3 0.02 0.14 0.02 -0.04 2.39 2.53 1f0xA1 GLN 43 HE21 0.00 0.00 -0.07 -0.04 6.97 6.86 1f0xA1 GLN 43 HE22 0.01 -0.07 -0.09 -0.04 7.69 7.50 1f0xA1 GLY 44 H 0.04 0.48 0.26 -0.55 8.43 8.67 1f0xA1 GLY 44 HA2 0.04 -0.07 0.46 -0.51 4.01 3.93 1f0xA1 GLY 44 HA3 0.08 0.10 0.13 -0.51 4.01 3.81 1f0xA1 ASP 45 H 0.07 0.21 0.11 -0.55 8.40 8.24 1f0xA1 ASP 45 HA 0.03 0.10 0.63 -0.75 4.63 4.64 1f0xA1 ASP 45 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 1f0xA1 ASP 45 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 1f0xA1 ALA 46 H 0.02 0.27 0.17 -0.55 8.40 8.32 1f0xA1 ALA 46 HA -0.02 0.06 0.68 -0.75 4.34 4.30 1f0xA1 ALA 46 HB3 -0.01 0.04 -0.10 -0.04 1.41 1.30 1f0xA1 LEU 47 H -0.00 0.32 0.31 -0.55 8.37 8.45 1f0xA1 LEU 47 HA 0.03 0.04 0.54 -0.75 4.35 4.21 1f0xA1 LEU 47 HB2 0.03 -0.08 0.14 -0.04 1.64 1.69 1f0xA1 LEU 47 HB3 0.06 0.10 0.08 -0.04 1.64 1.84 1f0xA1 LEU 47 HG 0.09 0.01 -0.24 -0.04 1.64 1.45 1f0xA1 LEU 47 HD13 0.05 -0.00 0.07 -0.04 0.93 1.01 1f0xA1 LEU 47 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.98 1f0xA1 ALA 48 H 0.01 0.28 0.15 -0.55 8.40 8.29 1f0xA1 ALA 48 HA 0.00 0.29 0.75 -0.75 4.34 4.62 1f0xA1 ALA 48 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 1f0xA1 VAL 49 H -0.04 0.62 0.32 -0.55 8.24 8.59 1f0xA1 VAL 49 HA -0.23 0.31 1.01 -0.75 4.13 4.47 1f0xA1 VAL 49 HB -0.19 -0.08 0.11 -0.04 2.12 1.92 1f0xA1 VAL 49 HG13 -1.04 0.00 -0.10 -0.04 0.97 -0.20 1f0xA1 VAL 49 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 1f0xA1 VAL 50 H -0.33 0.62 0.35 -0.55 8.24 8.33 1f0xA1 VAL 50 HA -0.07 0.28 1.05 -0.75 4.13 4.63 1f0xA1 VAL 50 HB -0.10 -0.04 -0.10 -0.04 2.12 1.85 1f0xA1 VAL 50 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.77 1f0xA1 VAL 50 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1f0xA1 PHE 51 H 0.20 0.64 0.18 -0.55 8.34 8.80 1f0xA1 PHE 51 HA -0.07 0.36 1.06 -0.75 4.62 5.22 1f0xA1 PHE 51 HB2 0.01 0.02 0.22 -0.04 3.15 3.36 1f0xA1 PHE 51 HB3 -0.05 -0.05 0.06 -0.04 3.06 2.98 1f0xA1 PHE 51 HD2 -0.05 0.08 -0.18 -0.04 7.28 7.09 1f0xA1 PHE 51 HE2 -0.19 -0.01 -0.17 -0.04 7.38 6.97 1f0xA1 PHE 51 HZ -1.12 0.01 -0.13 -0.04 7.32 6.04 1f0xA1 PRO 52 HA -0.03 0.08 0.52 -0.51 4.44 4.50 1f0xA1 PRO 52 HB2 -0.02 -0.04 -0.11 -0.04 2.28 2.07 1f0xA1 PRO 52 HB3 -0.02 0.04 -0.21 -0.04 2.02 1.79 1f0xA1 PRO 52 HG2 -0.06 -0.00 -0.00 -0.04 2.03 1.92 1f0xA1 PRO 52 HG3 -0.06 0.01 -0.04 -0.04 2.03 1.90 1f0xA1 PRO 52 HD2 -0.10 0.40 0.16 -0.04 3.68 4.09 1f0xA1 PRO 52 HD3 -0.08 0.06 -0.19 -0.04 3.65 3.40 1f0xA1 GLY 53 H -0.06 0.10 0.21 -0.55 8.43 8.13 1f0xA1 GLY 53 HA2 -0.07 0.19 0.66 -0.51 4.01 4.28 1f0xA1 GLY 53 HA3 -0.11 0.08 0.34 -0.51 4.01 3.80 1f0xA1 SER 54 H -0.02 0.13 0.07 -0.55 8.46 8.09 1f0xA1 SER 54 HA -0.04 0.27 0.65 -0.75 4.49 4.62 1f0xA1 SER 54 HB2 -0.02 0.01 0.16 -0.04 3.95 4.05 1f0xA1 SER 54 HB3 -0.02 0.21 -0.13 -0.04 3.93 3.96 1f0xA1 LEU 55 H -0.03 0.28 0.16 -0.55 8.37 8.23 1f0xA1 LEU 55 HA 0.06 0.15 0.47 -0.75 4.35 4.28 1f0xA1 LEU 55 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 1f0xA1 LEU 55 HB3 0.34 0.00 0.02 -0.04 1.64 1.97 1f0xA1 LEU 55 HG -0.15 -0.01 0.06 -0.04 1.64 1.50 1f0xA1 LEU 55 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1f0xA1 LEU 55 HD23 0.04 0.01 0.07 -0.04 0.89 0.96 1f0xA1 LEU 56 H 0.05 0.13 -0.14 -0.55 8.37 7.86 1f0xA1 LEU 56 HA 0.18 0.08 0.39 -0.75 4.35 4.26 1f0xA1 LEU 56 HB2 0.04 0.00 -0.03 -0.04 1.64 1.61 1f0xA1 LEU 56 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 1f0xA1 LEU 56 HG 0.11 0.04 -0.24 -0.04 1.64 1.51 1f0xA1 LEU 56 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 1f0xA1 LEU 56 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 1f0xA1 GLU 57 H 0.06 0.03 -0.33 -0.55 8.60 7.82 1f0xA1 GLU 57 HA 0.07 0.12 0.48 -0.75 4.29 4.20 1f0xA1 GLU 57 HB2 0.01 -0.15 0.16 -0.04 2.09 2.07 1f0xA1 GLU 57 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 1f0xA1 GLU 57 HG2 0.02 0.22 0.09 -0.04 2.34 2.62 1f0xA1 GLU 57 HG3 0.02 -0.10 0.03 -0.04 2.34 2.25 1f0xA1 LEU 58 H 0.09 0.40 -0.22 -0.55 8.37 8.09 1f0xA1 LEU 58 HA -0.01 0.06 0.40 -0.75 4.35 4.05 1f0xA1 LEU 58 HB2 -0.10 0.04 0.08 -0.04 1.64 1.61 1f0xA1 LEU 58 HB3 0.01 0.10 0.19 -0.04 1.64 1.91 1f0xA1 LEU 58 HG -0.38 -0.03 -0.29 -0.04 1.64 0.91 1f0xA1 LEU 58 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.72 1f0xA1 LEU 58 HD23 -0.75 -0.00 -0.06 -0.04 0.89 0.03 1f0xA1 TRP 59 H 0.49 0.50 -0.19 -0.55 7.97 8.23 1f0xA1 TRP 59 HA 0.31 0.02 0.38 -0.75 4.62 4.57 1f0xA1 TRP 59 HB2 0.15 -0.02 0.05 -0.04 3.23 3.38 1f0xA1 TRP 59 HB3 0.09 0.14 0.12 -0.04 3.23 3.54 1f0xA1 TRP 59 HD1 0.00 0.02 -0.13 -0.04 7.22 7.08 1f0xA1 TRP 59 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.10 1f0xA1 TRP 59 HE3 -0.00 0.01 -0.06 -0.04 7.59 7.49 1f0xA1 TRP 59 HZ2 -0.04 0.05 -0.03 -0.04 7.44 7.38 1f0xA1 TRP 59 HZ3 -0.07 0.05 -0.30 -0.04 7.13 6.77 1f0xA1 TRP 59 HH2 -0.06 0.06 -0.38 -0.04 7.19 6.76 1f0xA1 ARG 60 H 0.18 0.45 -0.19 -0.55 8.46 8.34 1f0xA1 ARG 60 HA -0.19 0.02 0.40 -0.75 4.34 3.81 1f0xA1 ARG 60 HB2 0.05 0.08 0.14 -0.04 1.90 2.12 1f0xA1 ARG 60 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 1f0xA1 ARG 60 HG2 0.09 -0.03 0.00 -0.04 1.67 1.68 1f0xA1 ARG 60 HG3 0.23 0.02 0.04 -0.04 1.67 1.91 1f0xA1 ARG 60 HD2 0.09 0.00 -0.10 -0.04 3.22 3.17 1f0xA1 ARG 60 HD3 0.06 0.03 -0.02 -0.04 3.22 3.25 1f0xA1 VAL 61 H 0.00 0.63 -0.18 -0.55 8.24 8.14 1f0xA1 VAL 61 HA -0.03 0.02 0.37 -0.75 4.13 3.73 1f0xA1 VAL 61 HB -0.02 0.13 0.10 -0.04 2.12 2.29 1f0xA1 VAL 61 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1f0xA1 VAL 61 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 1f0xA1 LEU 62 H -0.05 0.59 -0.17 -0.55 8.37 8.18 1f0xA1 LEU 62 HA -0.06 0.04 0.40 -0.75 4.35 3.97 1f0xA1 LEU 62 HB2 -0.18 0.11 0.11 -0.04 1.64 1.65 1f0xA1 LEU 62 HB3 -0.10 -0.05 -0.07 -0.04 1.64 1.39 1f0xA1 LEU 62 HG 0.01 0.15 0.03 -0.04 1.64 1.79 1f0xA1 LEU 62 HD13 0.31 -0.04 -0.12 -0.04 0.93 1.04 1f0xA1 LEU 62 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1f0xA1 LYS 63 H -0.40 0.52 -0.19 -0.55 8.42 7.79 1f0xA1 LYS 63 HA -0.32 0.01 0.42 -0.75 4.32 3.67 1f0xA1 LYS 63 HB2 -0.38 0.11 0.16 -0.04 1.87 1.72 1f0xA1 LYS 63 HB3 -0.23 -0.02 -0.04 -0.04 1.79 1.45 1f0xA1 LYS 63 HG2 -0.50 -0.02 0.04 -0.04 1.46 0.95 1f0xA1 LYS 63 HG3 -1.37 0.04 0.02 -0.04 1.46 0.10 1f0xA1 LYS 63 HD2 -0.52 -0.06 -0.05 -0.04 1.69 1.02 1f0xA1 LYS 63 HD3 -0.46 -0.01 -0.05 -0.04 1.68 1.11 1f0xA1 LYS 63 HE2 -0.11 0.03 -0.02 -0.04 2.99 2.85 1f0xA1 LYS 63 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 1f0xA1 ALA 64 H -0.08 0.52 -0.18 -0.55 8.40 8.11 1f0xA1 ALA 64 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 1f0xA1 ALA 64 HB3 0.10 0.02 0.05 -0.04 1.41 1.55 1f0xA1 CYS 65 H 0.03 0.56 -0.24 -0.55 8.50 8.30 1f0xA1 CYS 65 HA -0.11 0.01 0.40 -0.75 4.58 4.13 1f0xA1 CYS 65 HB2 -0.02 0.13 0.11 -0.04 2.97 3.15 1f0xA1 CYS 65 HB3 -0.04 0.01 -0.15 -0.04 2.97 2.75 1f0xA1 VAL 66 H -0.09 0.54 -0.11 -0.55 8.24 8.03 1f0xA1 VAL 66 HA -0.08 0.10 0.50 -0.75 4.13 3.89 1f0xA1 VAL 66 HB -0.12 0.02 0.19 -0.04 2.12 2.17 1f0xA1 VAL 66 HG13 -0.06 -0.04 0.01 -0.04 0.97 0.84 1f0xA1 VAL 66 HG23 -0.08 0.03 0.00 -0.04 0.95 0.86 1f0xA1 THR 67 H -0.08 0.47 -0.17 -0.55 8.28 7.95 1f0xA1 THR 67 HA -0.06 0.09 0.45 -0.75 4.39 4.12 1f0xA1 THR 67 HB -0.03 -0.06 0.10 -0.04 4.32 4.28 1f0xA1 THR 67 HG23 -0.06 0.07 0.07 -0.04 1.22 1.26 1f0xA1 ALA 68 H -0.17 0.32 -0.41 -0.55 8.40 7.60 1f0xA1 ALA 68 HA -0.15 0.08 0.70 -0.75 4.34 4.22 1f0xA1 ALA 68 HB3 -0.55 -0.03 0.09 -0.04 1.41 0.88 1f0xA1 ASP 69 H -0.13 0.31 -0.65 -0.55 8.40 7.39 1f0xA1 ASP 69 HA -0.09 0.09 0.35 -0.75 4.63 4.22 1f0xA1 ASP 69 HB2 -0.07 0.01 -0.06 -0.04 2.71 2.55 1f0xA1 ASP 69 HB3 -0.08 0.03 -0.07 -0.04 2.70 2.54 1f0xA1 LYS 70 H -0.18 0.49 -0.04 -0.55 8.42 8.14 1f0xA1 LYS 70 HA -0.13 0.11 0.82 -0.75 4.32 4.35 1f0xA1 LYS 70 HB2 -0.18 -0.07 -0.09 -0.04 1.87 1.49 1f0xA1 LYS 70 HB3 -0.14 0.02 -0.01 -0.04 1.79 1.62 1f0xA1 LYS 70 HG2 -0.61 0.04 -0.22 -0.04 1.46 0.64 1f0xA1 LYS 70 HG3 -0.79 -0.12 -0.10 -0.04 1.46 0.42 1f0xA1 LYS 70 HD2 -0.17 -0.10 -0.08 -0.04 1.69 1.29 1f0xA1 LYS 70 HD3 -0.22 0.15 -0.10 -0.04 1.68 1.47 1f0xA1 LYS 70 HE2 -0.65 0.03 -0.01 -0.04 2.99 2.32 1f0xA1 LYS 70 HE3 -0.30 -0.10 -0.04 -0.04 2.99 2.50 1f0xA1 ILE 71 H -0.09 0.72 0.30 -0.55 8.25 8.64 1f0xA1 ILE 71 HA -0.05 0.23 0.75 -0.75 4.18 4.35 1f0xA1 ILE 71 HB -0.15 0.01 0.01 -0.04 1.89 1.71 1f0xA1 ILE 71 HG12 0.01 0.10 -0.01 -0.04 1.49 1.56 1f0xA1 ILE 71 HG13 -0.02 -0.02 -0.11 -0.04 1.21 1.02 1f0xA1 ILE 71 HG23 -0.17 -0.02 -0.24 -0.04 0.93 0.46 1f0xA1 ILE 71 HD13 0.06 0.01 -0.05 -0.04 0.88 0.86 1f0xA1 ILE 72 H -0.05 0.78 0.37 -0.55 8.25 8.80 1f0xA1 ILE 72 HA -0.05 0.22 0.96 -0.75 4.18 4.55 1f0xA1 ILE 72 HB -0.03 0.06 0.14 -0.04 1.89 2.02 1f0xA1 ILE 72 HG12 -0.03 -0.04 -0.14 -0.04 1.49 1.24 1f0xA1 ILE 72 HG13 -0.05 0.09 -0.36 -0.04 1.21 0.86 1f0xA1 ILE 72 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.64 1f0xA1 ILE 72 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1f0xA1 LEU 73 H -0.06 0.70 0.28 -0.55 8.37 8.74 1f0xA1 LEU 73 HA -0.04 0.18 0.94 -0.75 4.35 4.68 1f0xA1 LEU 73 HB2 -0.08 -0.02 -0.16 -0.04 1.64 1.33 1f0xA1 LEU 73 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.53 1f0xA1 LEU 73 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 1f0xA1 LEU 73 HD13 0.01 0.03 -0.15 -0.04 0.93 0.77 1f0xA1 LEU 73 HD23 0.01 -0.03 -0.45 -0.04 0.89 0.38 1f0xA1 MET 74 H -0.03 0.25 0.07 -0.55 8.47 8.22 1f0xA1 MET 74 HA -0.05 0.11 0.67 -0.75 4.52 4.50 1f0xA1 MET 74 HB2 -0.01 0.02 0.18 -0.04 2.15 2.29 1f0xA1 MET 74 HB3 -0.02 -0.06 0.05 -0.04 2.03 1.95 1f0xA1 MET 74 HG2 -0.02 0.07 -0.02 -0.04 2.63 2.63 1f0xA1 MET 74 HG3 -0.01 0.05 0.08 -0.04 2.56 2.64 1f0xA1 MET 74 HE3 -0.09 -0.01 -0.01 -0.04 2.10 1.95 1f0xA1 GLN 75 H -0.05 0.69 0.42 -0.55 8.47 8.99 1f0xA1 GLN 75 HA 0.02 0.08 0.82 -0.75 4.36 4.52 1f0xA1 GLN 75 HB2 0.01 0.20 -0.22 -0.04 2.15 2.09 1f0xA1 GLN 75 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 1f0xA1 GLN 75 HG2 0.07 -0.28 -0.16 -0.04 2.40 1.99 1f0xA1 GLN 75 HG3 0.06 0.05 0.06 -0.04 2.39 2.52 1f0xA1 GLN 75 HE21 0.13 0.52 0.11 -0.04 6.97 7.69 1f0xA1 GLN 75 HE22 0.08 0.38 0.08 -0.04 7.69 8.18 1f0xA1 ALA 76 H 0.03 0.14 0.08 -0.55 8.40 8.11 1f0xA1 ALA 76 HA 0.04 0.12 0.93 -0.75 4.34 4.68 1f0xA1 ALA 76 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1f0xA1 ALA 77 H 0.11 0.20 -0.05 -0.55 8.40 8.12 1f0xA1 ALA 77 HA 0.10 0.04 0.38 -0.75 4.34 4.10 1f0xA1 ALA 77 HB3 0.04 -0.02 0.05 -0.04 1.41 1.45 1f0xA1 ASN 78 H 0.06 -0.01 -0.58 -0.55 8.53 7.45 1f0xA1 ASN 78 HA 0.07 -0.10 0.28 -0.75 4.76 4.25 1f0xA1 ASN 78 HB2 0.11 -0.07 -0.27 -0.04 2.88 2.61 1f0xA1 ASN 78 HB3 0.11 0.23 -0.52 -0.04 2.79 2.57 1f0xA1 ASN 78 HD21 0.08 0.29 -0.17 -0.04 7.03 7.18 1f0xA1 ASN 78 HD22 0.07 0.04 -0.04 -0.04 7.74 7.78 1f0xA1 THR 79 H 0.01 -0.00 0.01 -0.55 8.28 7.74 1f0xA1 THR 79 HA -0.10 0.30 0.87 -0.75 4.39 4.71 1f0xA1 THR 79 HB -0.37 -0.06 0.10 -0.04 4.32 3.95 1f0xA1 THR 79 HG23 -0.10 0.08 -0.14 -0.04 1.22 1.01 1f0xA1 GLY 80 H 0.02 0.01 -0.08 -0.55 8.43 7.83 1f0xA1 GLY 80 HA2 -0.02 0.03 0.40 -0.51 4.01 3.90 1f0xA1 GLY 80 HA3 0.03 0.01 0.22 -0.51 4.01 3.76 1f0xA1 LEU 81 H -0.06 0.08 0.19 -0.55 8.37 8.03 1f0xA1 LEU 81 HA 0.04 0.20 0.73 -0.75 4.35 4.56 1f0xA1 LEU 81 HB2 -0.45 -0.06 0.10 -0.04 1.64 1.18 1f0xA1 LEU 81 HB3 -0.12 0.06 0.08 -0.04 1.64 1.63 1f0xA1 LEU 81 HG -0.25 0.17 -0.04 -0.04 1.64 1.48 1f0xA1 LEU 81 HD13 -0.49 -0.02 -0.03 -0.04 0.93 0.35 1f0xA1 LEU 81 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1f0xA1 THR 82 H 0.09 -0.04 -0.11 -0.55 8.28 7.67 1f0xA1 THR 82 HA 0.14 0.36 0.89 -0.75 4.39 5.03 1f0xA1 THR 82 HB 0.25 0.07 0.04 -0.04 4.32 4.63 1f0xA1 THR 82 HG23 0.33 0.04 -0.20 -0.04 1.22 1.35 1f0xA1 GLU 83 H 0.11 0.18 -0.28 -0.55 8.60 8.07 1f0xA1 GLU 83 HA 0.13 0.16 0.23 -0.75 4.29 4.06 1f0xA1 GLU 83 HB2 0.25 0.03 0.09 -0.04 2.09 2.42 1f0xA1 GLU 83 HB3 0.16 0.05 0.10 -0.04 1.99 2.26 1f0xA1 GLU 83 HG2 0.10 0.12 -0.56 -0.04 2.34 1.95 1f0xA1 GLU 83 HG3 0.11 -0.08 -0.67 -0.04 2.34 1.67 1f0xA1 GLY 84 H 0.10 -0.10 -0.50 -0.55 8.43 7.39 1f0xA1 GLY 84 HA2 0.04 0.28 0.35 -0.51 4.01 4.16 1f0xA1 GLY 84 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 1f0xA1 SER 85 H 0.10 0.03 -0.48 -0.55 8.46 7.56 1f0xA1 SER 85 HA 0.05 0.36 0.98 -0.75 4.49 5.13 1f0xA1 SER 85 HB2 0.07 0.06 -0.08 -0.04 3.95 3.96 1f0xA1 SER 85 HB3 0.06 -0.03 0.15 -0.04 3.93 4.06 1f0xA1 THR 86 H 0.12 0.24 -0.16 -0.55 8.28 7.94 1f0xA1 THR 86 HA 0.07 0.25 0.69 -0.75 4.39 4.64 1f0xA1 THR 86 HB 0.07 0.28 -0.27 -0.04 4.32 4.37 1f0xA1 THR 86 HG23 0.08 0.01 -0.73 -0.04 1.22 0.54 1f0xA1 PRO 87 HA 0.10 0.00 0.31 -0.51 4.44 4.35 1f0xA1 PRO 87 HB2 0.07 -0.13 -0.16 -0.04 2.28 2.02 1f0xA1 PRO 87 HB3 0.02 0.08 -0.02 -0.04 2.02 2.05 1f0xA1 PRO 87 HG2 0.01 0.05 -0.27 -0.04 2.03 1.79 1f0xA1 PRO 87 HG3 -0.04 -0.03 -0.10 -0.04 2.03 1.83 1f0xA1 PRO 87 HD2 0.05 0.20 0.16 -0.04 3.68 4.05 1f0xA1 PRO 87 HD3 0.04 0.17 0.13 -0.04 3.65 3.95 1f0xA1 ASN 88 H 0.31 0.13 0.02 -0.55 8.53 8.44 1f0xA1 ASN 88 HA -0.09 0.08 0.78 -0.75 4.76 4.77 1f0xA1 ASN 88 HB2 -0.98 0.06 -0.02 -0.04 2.88 1.90 1f0xA1 ASN 88 HB3 -0.62 -0.03 0.12 -0.04 2.79 2.21 1f0xA1 ASN 88 HD21 -0.14 -0.01 -0.03 -0.04 7.03 6.81 1f0xA1 ASN 88 HD22 -0.17 -0.03 0.03 -0.04 7.74 7.52 1f0xA1 GLY 89 H -0.01 0.74 0.28 -0.55 8.43 8.89 1f0xA1 GLY 89 HA2 -0.02 0.05 0.43 -0.51 4.01 3.97 1f0xA1 GLY 89 HA3 -0.08 0.03 0.65 -0.51 4.01 4.10 1f0xA1 ASN 90 H -0.03 0.10 0.22 -0.55 8.53 8.27 1f0xA1 ASN 90 HA 0.13 0.24 1.01 -0.75 4.76 5.38 1f0xA1 ASN 90 HB2 0.01 0.02 0.05 -0.04 2.88 2.92 1f0xA1 ASN 90 HB3 0.04 0.04 0.17 -0.04 2.79 3.00 1f0xA1 ASN 90 HD21 0.02 0.02 -0.08 -0.04 7.03 6.94 1f0xA1 ASN 90 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1f0xA1 ASP 91 H -0.11 0.08 0.07 -0.55 8.40 7.89 1f0xA1 ASP 91 HA -0.02 0.18 0.48 -0.75 4.63 4.52 1f0xA1 ASP 91 HB2 -0.09 0.03 0.18 -0.04 2.71 2.79 1f0xA1 ASP 91 HB3 -0.08 -0.06 0.11 -0.04 2.70 2.63 1f0xA1 TYR 92 H 0.19 0.17 -0.51 -0.55 8.29 7.58 1f0xA1 TYR 92 HA -0.01 0.11 0.59 -0.75 4.56 4.50 1f0xA1 TYR 92 HB2 -0.01 0.08 0.07 -0.04 3.06 3.15 1f0xA1 TYR 92 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.97 1f0xA1 TYR 92 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 1f0xA1 TYR 92 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 1f0xA1 ASP 93 H 0.11 0.19 0.18 -0.55 8.40 8.33 1f0xA1 ASP 93 HA 0.05 0.10 0.44 -0.75 4.63 4.45 1f0xA1 ASP 93 HB2 0.05 -0.01 0.16 -0.04 2.71 2.86 1f0xA1 ASP 93 HB3 0.05 -0.01 0.12 -0.04 2.70 2.82 1f0xA1 ARG 94 H 0.10 0.12 -0.27 -0.55 8.46 7.86 1f0xA1 ARG 94 HA 0.01 0.13 0.76 -0.75 4.34 4.48 1f0xA1 ARG 94 HB2 0.00 -0.06 -0.01 -0.04 1.90 1.79 1f0xA1 ARG 94 HB3 -0.04 0.13 0.24 -0.04 1.80 2.09 1f0xA1 ARG 94 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 1f0xA1 ARG 94 HG3 0.03 -0.16 -0.53 -0.04 1.67 0.97 1f0xA1 ARG 94 HD2 -0.02 0.24 -0.09 -0.04 3.22 3.30 1f0xA1 ARG 94 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.10 1f0xA1 ASP 95 H -0.04 0.16 0.18 -0.55 8.40 8.16 1f0xA1 ASP 95 HA -0.01 0.08 0.55 -0.75 4.63 4.49 1f0xA1 ASP 95 HB2 -0.06 0.04 0.07 -0.04 2.71 2.71 1f0xA1 ASP 95 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 1f0xA1 VAL 96 H -0.06 0.06 0.24 -0.55 8.24 7.93 1f0xA1 VAL 96 HA -0.15 0.29 0.84 -0.75 4.13 4.36 1f0xA1 VAL 96 HB -0.15 -0.03 0.22 -0.04 2.12 2.12 1f0xA1 VAL 96 HG13 -0.20 -0.00 -0.25 -0.04 0.97 0.47 1f0xA1 VAL 96 HG23 -0.62 0.03 -0.08 -0.04 0.95 0.24 1f0xA1 VAL 97 H -0.07 0.84 0.32 -0.55 8.24 8.79 1f0xA1 VAL 97 HA -0.00 0.09 0.94 -0.75 4.13 4.40 1f0xA1 VAL 97 HB 0.01 0.07 0.10 -0.04 2.12 2.26 1f0xA1 VAL 97 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.70 1f0xA1 VAL 97 HG23 0.18 -0.02 -0.20 -0.04 0.95 0.87 1f0xA1 ILE 98 H -0.07 0.68 0.34 -0.55 8.25 8.65 1f0xA1 ILE 98 HA -0.08 0.22 0.85 -0.75 4.18 4.42 1f0xA1 ILE 98 HB -0.12 -0.05 0.26 -0.04 1.89 1.94 1f0xA1 ILE 98 HG12 -0.04 0.03 -0.07 -0.04 1.49 1.37 1f0xA1 ILE 98 HG13 -0.05 -0.08 -0.11 -0.04 1.21 0.93 1f0xA1 ILE 98 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.68 1f0xA1 ILE 98 HD13 0.04 0.03 -0.12 -0.04 0.88 0.79 1f0xA1 ILE 99 H -0.10 0.62 0.23 -0.55 8.25 8.46 1f0xA1 ILE 99 HA -0.22 0.18 1.06 -0.75 4.18 4.45 1f0xA1 ILE 99 HB -0.09 -0.08 0.13 -0.04 1.89 1.81 1f0xA1 ILE 99 HG12 -0.09 0.01 -0.14 -0.04 1.49 1.24 1f0xA1 ILE 99 HG13 -0.07 0.03 -0.28 -0.04 1.21 0.85 1f0xA1 ILE 99 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.61 1f0xA1 ILE 99 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 1f0xA1 SER 100 H -0.50 0.56 0.26 -0.55 8.46 8.23 1f0xA1 SER 100 HA -0.13 0.25 0.84 -0.75 4.49 4.69 1f0xA1 SER 100 HB2 -0.59 0.04 0.04 -0.04 3.95 3.40 1f0xA1 SER 100 HB3 -0.86 0.05 0.10 -0.04 3.93 3.18 1f0xA1 THR 101 H -0.03 0.60 0.41 -0.55 8.28 8.70 1f0xA1 THR 101 HA -0.04 0.19 0.60 -0.75 4.39 4.39 1f0xA1 THR 101 HB -0.02 -0.12 0.05 -0.04 4.32 4.19 1f0xA1 THR 101 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.12 1f0xA1 LEU 102 H 0.08 0.14 -0.24 -0.55 8.37 7.81 1f0xA1 LEU 102 HA 0.07 0.11 0.13 -0.75 4.35 3.89 1f0xA1 LEU 102 HB2 0.16 0.04 -0.00 -0.04 1.64 1.80 1f0xA1 LEU 102 HB3 0.10 0.07 0.06 -0.04 1.64 1.83 1f0xA1 LEU 102 HG 0.10 -0.14 0.04 -0.04 1.64 1.60 1f0xA1 LEU 102 HD13 0.15 0.02 -0.01 -0.04 0.93 1.05 1f0xA1 LEU 102 HD23 0.07 0.03 -0.18 -0.04 0.89 0.76 1f0xA1 ARG 103 H 0.08 0.18 -0.38 -0.55 8.46 7.78 1f0xA1 ARG 103 HA 0.04 0.14 0.62 -0.75 4.34 4.39 1f0xA1 ARG 103 HB2 0.01 0.30 0.01 -0.04 1.90 2.17 1f0xA1 ARG 103 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 1f0xA1 ARG 103 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.59 1f0xA1 ARG 103 HG3 0.14 -0.09 -0.08 -0.04 1.67 1.60 1f0xA1 ARG 103 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1f0xA1 ARG 103 HD3 -0.03 0.24 -0.23 -0.04 3.22 3.16 1f0xA1 LEU 104 H 0.03 0.46 -0.29 -0.55 8.37 8.02 1f0xA1 LEU 104 HA 0.01 0.11 0.41 -0.75 4.35 4.11 1f0xA1 LEU 104 HB2 0.03 -0.01 0.22 -0.04 1.64 1.84 1f0xA1 LEU 104 HB3 0.01 -0.06 0.10 -0.04 1.64 1.66 1f0xA1 LEU 104 HG -0.01 0.07 -0.10 -0.04 1.64 1.57 1f0xA1 LEU 104 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.74 1f0xA1 LEU 104 HD23 -0.03 -0.02 -0.53 -0.04 0.89 0.26 1f0xA1 ASP 105 H 0.05 0.52 -0.13 -0.55 8.40 8.29 1f0xA1 ASP 105 HA 0.11 0.11 0.64 -0.75 4.63 4.74 1f0xA1 ASP 105 HB2 0.07 -0.06 0.02 -0.04 2.71 2.71 1f0xA1 ASP 105 HB3 0.06 0.18 -0.21 -0.04 2.70 2.70 1f0xA1 LYS 106 H 0.14 0.02 -0.20 -0.55 8.42 7.83 1f0xA1 LYS 106 HA 0.13 0.14 0.51 -0.75 4.32 4.34 1f0xA1 LYS 106 HB2 0.22 -0.04 -0.03 -0.04 1.87 1.97 1f0xA1 LYS 106 HB3 0.20 0.03 0.10 -0.04 1.79 2.08 1f0xA1 LYS 106 HG2 0.06 0.04 0.04 -0.04 1.46 1.56 1f0xA1 LYS 106 HG3 0.02 -0.07 0.05 -0.04 1.46 1.43 1f0xA1 LYS 106 HD2 -0.08 -0.03 0.05 -0.04 1.69 1.60 1f0xA1 LYS 106 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 1f0xA1 LYS 106 HE2 -0.02 -0.06 0.10 -0.04 2.99 2.96 1f0xA1 LYS 106 HE3 -0.02 0.26 0.13 -0.04 2.99 3.33 1f0xA1 LEU 107 H 0.18 0.33 0.19 -0.55 8.37 8.52 1f0xA1 LEU 107 HA -0.02 0.13 0.84 -0.75 4.35 4.54 1f0xA1 LEU 107 HB2 0.05 0.04 -0.26 -0.04 1.64 1.43 1f0xA1 LEU 107 HB3 0.05 -0.00 0.03 -0.04 1.64 1.67 1f0xA1 LEU 107 HG -0.01 -0.01 -0.29 -0.04 1.64 1.28 1f0xA1 LEU 107 HD13 -0.05 0.02 0.00 -0.04 0.93 0.87 1f0xA1 LEU 107 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1f0xA1 HIS 108 H -0.04 0.71 0.30 -0.55 8.41 8.83 1f0xA1 HIS 108 HA 0.04 0.24 1.13 -0.75 4.63 5.29 1f0xA1 HIS 108 HB2 0.15 0.01 -0.06 -0.04 3.26 3.32 1f0xA1 HIS 108 HB3 -0.02 -0.09 0.12 -0.04 3.20 3.18 1f0xA1 HIS 108 HD2 0.00 -0.14 -0.44 -0.04 6.97 6.34 1f0xA1 HIS 108 HE1 0.03 0.13 -0.00 -0.04 7.75 7.87 1f0xA1 VAL 109 H -0.36 0.22 0.13 -0.55 8.24 7.67 1f0xA1 VAL 109 HA -0.10 0.10 0.74 -0.75 4.13 4.12 1f0xA1 VAL 109 HB -0.16 -0.00 0.09 -0.04 2.12 2.00 1f0xA1 VAL 109 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.68 1f0xA1 VAL 109 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 1f0xA1 LEU 110 H -0.04 0.56 0.23 -0.55 8.37 8.58 1f0xA1 LEU 110 HA 0.05 0.10 0.65 -0.75 4.35 4.40 1f0xA1 LEU 110 HB2 0.02 -0.01 -0.09 -0.04 1.64 1.51 1f0xA1 LEU 110 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 1f0xA1 LEU 110 HG 0.14 0.02 -0.36 -0.04 1.64 1.41 1f0xA1 LEU 110 HD13 0.02 -0.01 -0.29 -0.04 0.93 0.61 1f0xA1 LEU 110 HD23 0.15 0.01 -0.20 -0.04 0.89 0.81 1f0xA1 GLY 111 H 0.04 0.10 0.12 -0.55 8.43 8.14 1f0xA1 GLY 111 HA2 0.02 0.05 0.35 -0.51 4.01 3.91 1f0xA1 GLY 111 HA3 0.02 -0.04 0.39 -0.51 4.01 3.87 1f0xA1 LYS 112 H -0.01 0.07 0.19 -0.55 8.42 8.12 1f0xA1 LYS 112 HA -0.02 0.24 0.82 -0.75 4.32 4.60 1f0xA1 LYS 112 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.87 1f0xA1 LYS 112 HB3 -0.02 0.10 0.21 -0.04 1.79 2.05 1f0xA1 LYS 112 HG2 -0.01 0.07 0.01 -0.04 1.46 1.48 1f0xA1 LYS 112 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 1f0xA1 LYS 112 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1f0xA1 LYS 112 HD3 -0.01 0.05 0.04 -0.04 1.68 1.71 1f0xA1 LYS 112 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1f0xA1 LYS 112 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1f0xA1 GLY 113 H -0.03 0.53 -0.20 -0.55 8.43 8.19 1f0xA1 GLY 113 HA2 -0.05 0.04 0.26 -0.51 4.01 3.75 1f0xA1 GLY 113 HA3 -0.04 0.23 0.73 -0.51 4.01 4.42 1f0xA1 GLU 114 H -0.03 -0.02 -0.01 -0.55 8.60 7.99 1f0xA1 GLU 114 HA -0.10 0.13 0.39 -0.75 4.29 3.96 1f0xA1 GLU 114 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.99 1f0xA1 GLU 114 HB3 -0.06 0.02 0.04 -0.04 1.99 1.95 1f0xA1 GLU 114 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.28 1f0xA1 GLU 114 HG3 -0.05 0.09 -0.08 -0.04 2.34 2.27 1f0xA1 GLN 115 H -0.04 0.18 -0.09 -0.55 8.47 7.97 1f0xA1 GLN 115 HA -0.08 0.32 0.79 -0.75 4.36 4.64 1f0xA1 GLN 115 HB2 -0.01 -0.12 -0.06 -0.04 2.15 1.92 1f0xA1 GLN 115 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 1f0xA1 GLN 115 HG2 -0.04 0.08 -0.10 -0.04 2.40 2.30 1f0xA1 GLN 115 HG3 -0.01 -0.12 -0.39 -0.04 2.39 1.83 1f0xA1 GLN 115 HE21 0.02 0.01 -0.08 -0.04 6.97 6.89 1f0xA1 GLN 115 HE22 0.04 -0.02 -0.09 -0.04 7.69 7.58 1f0xA1 VAL 116 H -0.05 0.55 0.34 -0.55 8.24 8.53 1f0xA1 VAL 116 HA -0.03 0.12 0.91 -0.75 4.13 4.39 1f0xA1 VAL 116 HB -0.05 0.03 -0.07 -0.04 2.12 1.99 1f0xA1 VAL 116 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.66 1f0xA1 VAL 116 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1f0xA1 LEU 117 H -0.02 0.77 0.34 -0.55 8.37 8.91 1f0xA1 LEU 117 HA -0.11 0.34 0.96 -0.75 4.35 4.79 1f0xA1 LEU 117 HB2 0.04 0.03 0.15 -0.04 1.64 1.83 1f0xA1 LEU 117 HB3 -0.36 -0.04 -0.02 -0.04 1.64 1.18 1f0xA1 LEU 117 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 1f0xA1 LEU 117 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.78 1f0xA1 LEU 117 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 1f0xA1 ALA 118 H -0.16 0.50 0.28 -0.55 8.40 8.47 1f0xA1 ALA 118 HA -0.22 0.15 0.92 -0.75 4.34 4.44 1f0xA1 ALA 118 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.32 1f0xA1 TYR 119 H -0.05 0.26 0.21 -0.55 8.29 8.16 1f0xA1 TYR 119 HA 0.05 0.28 0.81 -0.75 4.56 4.95 1f0xA1 TYR 119 HB2 0.04 0.12 0.05 -0.04 3.06 3.23 1f0xA1 TYR 119 HB3 0.04 0.01 0.14 -0.04 2.98 3.12 1f0xA1 TYR 119 HD2 0.06 0.17 -0.19 -0.04 7.15 7.14 1f0xA1 TYR 119 HE2 0.06 -0.02 -0.19 -0.04 6.85 6.65 1f0xA1 PRO 120 HA 0.06 -0.06 0.37 -0.51 4.44 4.30 1f0xA1 PRO 120 HB2 -0.00 0.05 0.15 -0.04 2.28 2.44 1f0xA1 PRO 120 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.07 1f0xA1 PRO 120 HG2 -0.12 -0.06 0.16 -0.04 2.03 1.97 1f0xA1 PRO 120 HG3 0.02 0.20 0.20 -0.04 2.03 2.41 1f0xA1 PRO 120 HD2 0.09 0.03 0.25 -0.04 3.68 4.02 1f0xA1 PRO 120 HD3 0.25 0.35 0.36 -0.04 3.65 4.58 1f0xA1 GLY 121 H 0.10 0.74 -0.08 -0.55 8.43 8.64 1f0xA1 GLY 121 HA2 0.06 0.03 0.55 -0.51 4.01 4.14 1f0xA1 GLY 121 HA3 0.07 0.00 -0.03 -0.51 4.01 3.54 1f0xA1 THR 122 H 0.10 0.39 -0.19 -0.55 8.28 8.03 1f0xA1 THR 122 HA 0.08 0.12 0.38 -0.75 4.39 4.22 1f0xA1 THR 122 HB 0.05 -0.17 0.12 -0.04 4.32 4.28 1f0xA1 THR 122 HG23 0.04 0.04 -0.11 -0.04 1.22 1.15 1f0xA1 THR 123 H 0.08 0.15 0.23 -0.55 8.28 8.20 1f0xA1 THR 123 HA 0.06 0.18 0.66 -0.75 4.39 4.54 1f0xA1 THR 123 HB 0.09 -0.03 0.10 -0.04 4.32 4.44 1f0xA1 THR 123 HG23 0.05 0.10 0.03 -0.04 1.22 1.36 1f0xA1 LEU 124 H 0.06 0.69 0.22 -0.55 8.37 8.79 1f0xA1 LEU 124 HA 0.04 0.06 0.47 -0.75 4.35 4.17 1f0xA1 LEU 124 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 1f0xA1 LEU 124 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 1f0xA1 LEU 124 HG 0.03 0.01 -0.32 -0.04 1.64 1.32 1f0xA1 LEU 124 HD13 -0.04 -0.03 -0.21 -0.04 0.93 0.62 1f0xA1 LEU 124 HD23 -0.04 0.04 -0.05 -0.04 0.89 0.79 1f0xA1 TYR 125 H 0.18 0.19 -0.10 -0.55 8.29 8.01 1f0xA1 TYR 125 HA 0.01 0.07 0.37 -0.75 4.56 4.25 1f0xA1 TYR 125 HB2 0.01 0.15 0.10 -0.04 3.06 3.28 1f0xA1 TYR 125 HB3 0.02 -0.03 0.07 -0.04 2.98 3.00 1f0xA1 TYR 125 HD2 0.02 -0.02 -0.21 -0.04 7.15 6.90 1f0xA1 TYR 125 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1f0xA1 SER 126 H 0.20 0.08 -0.22 -0.55 8.46 7.96 1f0xA1 SER 126 HA 0.09 0.09 0.52 -0.75 4.49 4.44 1f0xA1 SER 126 HB2 0.09 0.04 0.06 -0.04 3.95 4.10 1f0xA1 SER 126 HB3 0.08 0.05 0.04 -0.04 3.93 4.06 1f0xA1 LEU 127 H 0.04 0.35 -0.37 -0.55 8.37 7.85 1f0xA1 LEU 127 HA 0.01 0.05 0.40 -0.75 4.35 4.05 1f0xA1 LEU 127 HB2 0.04 0.02 0.05 -0.04 1.64 1.71 1f0xA1 LEU 127 HB3 0.03 0.07 0.18 -0.04 1.64 1.89 1f0xA1 LEU 127 HG 0.03 0.02 -0.24 -0.04 1.64 1.41 1f0xA1 LEU 127 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1f0xA1 LEU 127 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 1f0xA1 GLU 128 H -0.04 0.63 -0.04 -0.55 8.60 8.60 1f0xA1 GLU 128 HA -0.05 0.01 0.36 -0.75 4.29 3.86 1f0xA1 GLU 128 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.07 1f0xA1 GLU 128 HB3 -0.22 0.17 0.18 -0.04 1.99 2.08 1f0xA1 GLU 128 HG2 -0.14 -0.04 -0.03 -0.04 2.34 2.09 1f0xA1 GLU 128 HG3 -0.12 0.02 -0.20 -0.04 2.34 2.00 1f0xA1 LYS 129 H -0.17 0.39 -0.26 -0.55 8.42 7.83 1f0xA1 LYS 129 HA -0.12 0.02 0.39 -0.75 4.32 3.85 1f0xA1 LYS 129 HB2 -0.16 0.08 0.18 -0.04 1.87 1.93 1f0xA1 LYS 129 HB3 -0.04 0.04 -0.03 -0.04 1.79 1.71 1f0xA1 LYS 129 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 1f0xA1 LYS 129 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 1f0xA1 LYS 129 HD2 -0.18 -0.01 0.00 -0.04 1.69 1.46 1f0xA1 LYS 129 HD3 -0.52 0.05 0.02 -0.04 1.68 1.19 1f0xA1 LYS 129 HE2 -0.11 -0.01 -0.02 -0.04 2.99 2.82 1f0xA1 LYS 129 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1f0xA1 ALA 130 H -0.03 0.52 -0.12 -0.55 8.40 8.22 1f0xA1 ALA 130 HA -0.02 0.04 0.51 -0.75 4.34 4.12 1f0xA1 ALA 130 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1f0xA1 LEU 131 H -0.03 0.46 -0.24 -0.55 8.37 8.02 1f0xA1 LEU 131 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1f0xA1 LEU 131 HB2 -0.02 0.10 -0.04 -0.04 1.64 1.64 1f0xA1 LEU 131 HB3 -0.02 -0.08 -0.27 -0.04 1.64 1.23 1f0xA1 LEU 131 HG -0.01 0.13 -0.08 -0.04 1.64 1.64 1f0xA1 LEU 131 HD13 0.01 -0.04 -0.35 -0.04 0.93 0.51 1f0xA1 LEU 131 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 1f0xA1 LYS 132 H -0.04 0.33 -0.22 -0.55 8.42 7.93 1f0xA1 LYS 132 HA -0.02 0.07 0.38 -0.75 4.32 3.99 1f0xA1 LYS 132 HB2 -0.05 0.08 0.16 -0.04 1.87 2.02 1f0xA1 LYS 132 HB3 -0.04 0.11 0.16 -0.04 1.79 1.98 1f0xA1 LYS 132 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1f0xA1 LYS 132 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1f0xA1 LYS 132 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1f0xA1 LYS 132 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.59 1f0xA1 LYS 132 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1f0xA1 LYS 132 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1f0xA1 PRO 133 HA -0.01 0.03 0.47 -0.51 4.44 4.42 1f0xA1 PRO 133 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 1f0xA1 PRO 133 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.04 1f0xA1 PRO 133 HG2 -0.02 0.12 0.04 -0.04 2.03 2.13 1f0xA1 PRO 133 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.03 1f0xA1 PRO 133 HD2 -0.02 0.17 -0.35 -0.04 3.68 3.44 1f0xA1 PRO 133 HD3 -0.02 0.11 0.15 -0.04 3.65 3.84 1f0xA1 LEU 134 H -0.02 0.33 -0.65 -0.55 8.37 7.49 1f0xA1 LEU 134 HA -0.02 0.10 0.76 -0.75 4.35 4.44 1f0xA1 LEU 134 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1f0xA1 LEU 134 HB3 -0.02 0.09 0.18 -0.04 1.64 1.84 1f0xA1 LEU 134 HG -0.02 0.07 -0.03 -0.04 1.64 1.62 1f0xA1 LEU 134 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1f0xA1 LEU 134 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1f0xA1 GLY 135 H -0.01 0.55 -0.19 -0.55 8.43 8.23 1f0xA1 GLY 135 HA2 -0.01 0.00 0.36 -0.51 4.01 3.85 1f0xA1 GLY 135 HA3 -0.01 0.00 0.50 -0.51 4.01 4.00 1f0xA1 ARG 136 H -0.01 0.46 -0.13 -0.55 8.46 8.23 1f0xA1 ARG 136 HA 0.00 0.16 0.94 -0.75 4.34 4.69 1f0xA1 ARG 136 HB2 -0.02 -0.06 -0.09 -0.04 1.90 1.69 1f0xA1 ARG 136 HB3 -0.03 -0.06 -0.00 -0.04 1.80 1.67 1f0xA1 ARG 136 HG2 -0.02 0.05 -0.49 -0.04 1.67 1.17 1f0xA1 ARG 136 HG3 -0.03 0.03 -0.13 -0.04 1.67 1.50 1f0xA1 ARG 136 HD2 -0.06 0.01 -0.63 -0.04 3.22 2.49 1f0xA1 ARG 136 HD3 -0.07 -0.08 -0.25 -0.04 3.22 2.77 1f0xA1 GLU 137 H 0.05 0.62 0.27 -0.55 8.60 8.99 1f0xA1 GLU 137 HA 0.01 0.16 0.76 -0.75 4.29 4.47 1f0xA1 GLU 137 HB2 0.07 0.03 -0.15 -0.04 2.09 2.01 1f0xA1 GLU 137 HB3 0.02 0.04 -0.05 -0.04 1.99 1.97 1f0xA1 GLU 137 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 1f0xA1 GLU 137 HG3 0.01 -0.03 -0.44 -0.04 2.34 1.84 1f0xA1 PRO 138 HA 0.14 0.17 0.51 -0.51 4.44 4.76 1f0xA1 PRO 138 HB2 -0.05 -0.13 0.08 -0.04 2.28 2.13 1f0xA1 PRO 138 HB3 0.05 0.04 0.02 -0.04 2.02 2.08 1f0xA1 PRO 138 HG2 -0.05 0.08 -0.01 -0.04 2.03 2.01 1f0xA1 PRO 138 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1f0xA1 PRO 138 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1f0xA1 PRO 138 HD3 -0.01 0.18 0.07 -0.04 3.65 3.85 1f0xA1 HIS 139 H 0.41 0.16 0.16 -0.55 8.41 8.59 1f0xA1 HIS 139 HA 0.19 0.12 0.38 -0.75 4.63 4.57 1f0xA1 HIS 139 HB2 0.19 -0.01 0.12 -0.04 3.26 3.53 1f0xA1 HIS 139 HB3 0.25 0.27 0.17 -0.04 3.20 3.84 1f0xA1 HIS 139 HD2 0.06 0.00 -0.15 -0.04 6.97 6.83 1f0xA1 HIS 139 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.62 1f0xA1 SER 140 H -0.38 0.11 -0.35 -0.55 8.46 7.30 1f0xA1 SER 140 HA -0.22 0.19 0.73 -0.75 4.49 4.44 1f0xA1 SER 140 HB2 -0.39 0.18 -0.29 -0.04 3.95 3.42 1f0xA1 SER 140 HB3 -0.74 -0.05 -0.14 -0.04 3.93 2.96 1f0xA1 VAL 141 H -0.14 0.22 0.03 -0.55 8.24 7.80 1f0xA1 VAL 141 HA -0.09 0.14 0.67 -0.75 4.13 4.10 1f0xA1 VAL 141 HB -0.05 -0.08 0.06 -0.04 2.12 2.01 1f0xA1 VAL 141 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 1f0xA1 VAL 141 HG23 -0.05 0.04 -0.19 -0.04 0.95 0.70 1f0xA1 ILE 142 H -0.13 0.18 0.07 -0.55 8.25 7.82 1f0xA1 ILE 142 HA -0.19 0.26 0.95 -0.75 4.18 4.44 1f0xA1 ILE 142 HB -0.09 -0.00 0.04 -0.04 1.89 1.80 1f0xA1 ILE 142 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 1f0xA1 ILE 142 HG13 -0.10 -0.21 -0.18 -0.04 1.21 0.67 1f0xA1 ILE 142 HG23 -0.09 0.04 -0.29 -0.04 0.93 0.56 1f0xA1 ILE 142 HD13 -0.04 0.04 -0.15 -0.04 0.88 0.68 1f0xA1 GLY 143 H -0.24 0.24 0.09 -0.55 8.43 7.98 1f0xA1 GLY 143 HA2 -1.04 0.15 0.37 -0.51 4.01 2.98 1f0xA1 GLY 143 HA3 -0.28 0.07 0.36 -0.51 4.01 3.64 1f0xA1 SER 144 H -0.15 0.02 -0.42 -0.55 8.46 7.37 1f0xA1 SER 144 HA -0.11 0.26 0.60 -0.75 4.49 4.48 1f0xA1 SER 144 HB2 -0.14 0.06 0.02 -0.04 3.95 3.85 1f0xA1 SER 144 HB3 -0.20 0.10 -0.02 -0.04 3.93 3.77 1f0xA1 SER 145 H -0.11 0.49 -0.33 -0.55 8.46 7.96 1f0xA1 SER 145 HA -0.00 0.01 0.41 -0.75 4.49 4.15 1f0xA1 SER 145 HB2 -0.01 0.13 0.07 -0.04 3.95 4.10 1f0xA1 SER 145 HB3 0.05 0.02 -0.03 -0.04 3.93 3.93 1f0xA1 CYS 146 H 0.01 0.22 -0.24 -0.55 8.50 7.95 1f0xA1 CYS 146 HA 0.08 0.08 0.37 -0.75 4.58 4.35 1f0xA1 CYS 146 HB2 0.08 0.05 0.09 -0.04 2.97 3.14 1f0xA1 CYS 146 HB3 0.11 -0.03 0.06 -0.04 2.97 3.07 1f0xA1 ILE 147 H -0.02 0.14 -0.59 -0.55 8.25 7.23 1f0xA1 ILE 147 HA -0.01 0.30 1.05 -0.75 4.18 4.76 1f0xA1 ILE 147 HB 0.02 0.05 0.19 -0.04 1.89 2.12 1f0xA1 ILE 147 HG12 -0.06 -0.09 0.03 -0.04 1.49 1.33 1f0xA1 ILE 147 HG13 -0.09 0.09 0.01 -0.04 1.21 1.18 1f0xA1 ILE 147 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 1f0xA1 ILE 147 HD13 -0.25 0.00 0.01 -0.04 0.88 0.60 1f0xA1 GLY 148 H -0.01 0.34 -0.30 -0.55 8.43 7.91 1f0xA1 GLY 148 HA2 0.00 -0.06 0.30 -0.51 4.01 3.74 1f0xA1 GLY 148 HA3 0.00 0.12 0.30 -0.51 4.01 3.91 1f0xA1 ALA 149 H -0.02 0.39 -0.10 -0.55 8.40 8.12 1f0xA1 ALA 149 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1f0xA1 ALA 149 HB3 -0.03 -0.04 -0.18 -0.04 1.41 1.12 1f0xA1 SER 150 H 0.02 0.08 0.17 -0.55 8.46 8.19 1f0xA1 SER 150 HA 0.05 0.20 0.62 -0.75 4.49 4.61 1f0xA1 SER 150 HB2 0.05 0.20 0.02 -0.04 3.95 4.17 1f0xA1 SER 150 HB3 0.05 0.16 0.04 -0.04 3.93 4.14 1f0xA1 VAL 151 H 0.06 0.78 0.17 -0.55 8.24 8.71 1f0xA1 VAL 151 HA 0.10 0.03 0.44 -0.75 4.13 3.94 1f0xA1 VAL 151 HB 0.06 0.07 0.03 -0.04 2.12 2.24 1f0xA1 VAL 151 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 1f0xA1 VAL 151 HG23 0.09 0.03 -0.19 -0.04 0.95 0.83 1f0xA1 ILE 152 H 0.06 0.30 -0.13 -0.55 8.25 7.92 1f0xA1 ILE 152 HA 0.05 0.06 0.26 -0.75 4.18 3.80 1f0xA1 ILE 152 HB 0.05 0.15 0.00 -0.04 1.89 2.06 1f0xA1 ILE 152 HG12 0.05 -0.04 -0.23 -0.04 1.49 1.22 1f0xA1 ILE 152 HG13 0.04 -0.04 -0.26 -0.04 1.21 0.91 1f0xA1 ILE 152 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 1f0xA1 ILE 152 HD13 0.08 0.04 -0.63 -0.04 0.88 0.33 1f0xA1 GLY 153 H 0.05 0.10 -0.34 -0.55 8.43 7.69 1f0xA1 GLY 153 HA2 0.04 0.09 0.37 -0.51 4.01 4.00 1f0xA1 GLY 153 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 1f0xA1 GLY 154 H 0.06 0.39 -0.39 -0.55 8.43 7.94 1f0xA1 GLY 154 HA2 0.05 0.02 0.42 -0.51 4.01 3.98 1f0xA1 GLY 154 HA3 0.06 0.06 0.20 -0.51 4.01 3.81 1f0xA1 ILE 155 H 0.08 0.43 -0.16 -0.55 8.25 8.05 1f0xA1 ILE 155 HA 0.08 0.08 0.29 -0.75 4.18 3.88 1f0xA1 ILE 155 HB 0.05 0.08 0.07 -0.04 1.89 2.06 1f0xA1 ILE 155 HG12 0.07 0.09 -0.10 -0.04 1.49 1.51 1f0xA1 ILE 155 HG13 0.00 -0.02 -0.17 -0.04 1.21 0.98 1f0xA1 ILE 155 HG23 0.03 0.02 -0.33 -0.04 0.93 0.62 1f0xA1 ILE 155 HD13 -0.00 -0.01 -0.27 -0.04 0.88 0.56 1f0xA1 CYS 156 H 0.06 0.57 -0.14 -0.55 8.50 8.44 1f0xA1 CYS 156 HA 0.08 0.14 0.49 -0.75 4.58 4.53 1f0xA1 CYS 156 HB2 0.05 0.12 0.13 -0.04 2.97 3.23 1f0xA1 CYS 156 HB3 0.05 -0.14 0.06 -0.04 2.97 2.90 1f0xA1 ASN 157 H 0.07 0.22 -0.49 -0.55 8.53 7.78 1f0xA1 ASN 157 HA 0.10 0.13 0.67 -0.75 4.76 4.90 1f0xA1 ASN 157 HB2 0.06 0.06 0.10 -0.04 2.88 3.06 1f0xA1 ASN 157 HB3 0.08 0.07 0.03 -0.04 2.79 2.93 1f0xA1 ASN 157 HD21 0.05 -0.11 -0.03 -0.04 7.03 6.90 1f0xA1 ASN 157 HD22 0.05 -0.04 -0.04 -0.04 7.74 7.66 1f0xA1 ASN 158 H 0.08 0.30 -0.20 -0.55 8.53 8.16 1f0xA1 ASN 158 HA 0.07 0.17 0.39 -0.75 4.76 4.63 1f0xA1 ASN 158 HB2 0.03 0.10 -0.01 -0.04 2.88 2.96 1f0xA1 ASN 158 HB3 0.00 -0.05 0.17 -0.04 2.79 2.87 1f0xA1 ASN 158 HD21 0.14 0.24 -0.03 -0.04 7.03 7.34 1f0xA1 ASN 158 HD22 0.12 0.28 0.13 -0.04 7.74 8.23 1f0xA1 SER 159 H 0.05 0.47 -0.04 -0.55 8.46 8.41 1f0xA1 SER 159 HA 0.04 0.19 0.22 -0.75 4.49 4.19 1f0xA1 SER 159 HB2 0.01 -0.12 -0.02 -0.04 3.95 3.78 1f0xA1 SER 159 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 1f0xA1 GLY 160 H -0.01 0.05 0.01 -0.55 8.43 7.93 1f0xA1 GLY 160 HA2 -0.13 0.24 0.85 -0.51 4.01 4.46 1f0xA1 GLY 160 HA3 -0.12 0.11 0.29 -0.51 4.01 3.78 1f0xA1 GLY 161 H -0.15 0.08 -0.12 -0.55 8.43 7.70 1f0xA1 GLY 161 HA2 -0.19 -0.13 0.37 -0.51 4.01 3.55 1f0xA1 GLY 161 HA3 -0.16 0.34 0.56 -0.51 4.01 4.25 1f0xA1 SER 162 H -0.06 0.40 0.29 -0.55 8.46 8.55 1f0xA1 SER 162 HA 0.06 0.20 0.79 -0.75 4.49 4.78 1f0xA1 SER 162 HB2 0.37 -0.08 0.11 -0.04 3.95 4.30 1f0xA1 SER 162 HB3 0.50 -0.02 0.00 -0.04 3.93 4.38 1f0xA1 LEU 163 H -0.09 -0.02 -0.09 -0.55 8.37 7.62 1f0xA1 LEU 163 HA -0.04 0.25 0.50 -0.75 4.35 4.32 1f0xA1 LEU 163 HB2 -0.12 -0.14 0.09 -0.04 1.64 1.43 1f0xA1 LEU 163 HB3 -0.15 0.01 0.07 -0.04 1.64 1.53 1f0xA1 LEU 163 HG -0.11 0.04 -0.07 -0.04 1.64 1.45 1f0xA1 LEU 163 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1f0xA1 LEU 163 HD23 -0.12 -0.02 -0.30 -0.04 0.89 0.41 1f0xA1 VAL 164 H 0.01 0.57 0.33 -0.55 8.24 8.59 1f0xA1 VAL 164 HA 0.04 0.05 0.14 -0.75 4.13 3.60 1f0xA1 VAL 164 HB 0.01 0.19 -0.19 -0.04 2.12 2.10 1f0xA1 VAL 164 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1f0xA1 VAL 164 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1f0xA1 GLN 165 H -0.05 0.03 -0.25 -0.55 8.47 7.66 1f0xA1 GLN 165 HA 0.04 0.16 0.50 -0.75 4.36 4.30 1f0xA1 GLN 165 HB2 -0.14 -0.04 -0.05 -0.04 2.15 1.88 1f0xA1 GLN 165 HB3 -0.09 -0.06 0.00 -0.04 2.02 1.82 1f0xA1 GLN 165 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.27 1f0xA1 GLN 165 HG3 -0.02 0.12 -0.11 -0.04 2.39 2.34 1f0xA1 GLN 165 HE21 -0.02 -0.16 -0.18 -0.04 6.97 6.57 1f0xA1 GLN 165 HE22 -0.01 0.44 -0.39 -0.04 7.69 7.69 1f0xA1 ARG 166 H -0.16 0.21 -0.23 -0.55 8.46 7.73 1f0xA1 ARG 166 HA -0.21 0.01 0.67 -0.75 4.34 4.05 1f0xA1 ARG 166 HB2 -0.20 0.06 0.05 -0.04 1.90 1.77 1f0xA1 ARG 166 HB3 -0.17 0.01 0.12 -0.04 1.80 1.72 1f0xA1 ARG 166 HG2 -0.31 -0.12 -0.08 -0.04 1.67 1.13 1f0xA1 ARG 166 HG3 -0.38 0.01 -0.05 -0.04 1.67 1.21 1f0xA1 ARG 166 HD2 -1.69 -0.00 -0.10 -0.04 3.22 1.39 1f0xA1 ARG 166 HD3 -0.57 0.03 -0.49 -0.04 3.22 2.15 1f0xA1 GLY 167 H -0.07 -0.03 0.13 -0.55 8.43 7.92 1f0xA1 GLY 167 HA2 -1.19 0.30 0.71 -0.51 4.01 3.32 1f0xA1 GLY 167 HA3 -0.36 -0.03 0.41 -0.51 4.01 3.52 1f0xA1 PRO 168 HA -0.12 0.14 0.55 -0.51 4.44 4.50 1f0xA1 PRO 168 HB2 -0.02 0.08 -0.09 -0.04 2.28 2.20 1f0xA1 PRO 168 HB3 -0.08 0.07 -0.00 -0.04 2.02 1.97 1f0xA1 PRO 168 HG2 -0.09 -0.04 -0.02 -0.04 2.03 1.84 1f0xA1 PRO 168 HG3 -0.09 0.04 0.03 -0.04 2.03 1.96 1f0xA1 PRO 168 HD2 -0.25 0.01 0.20 -0.04 3.68 3.59 1f0xA1 PRO 168 HD3 -0.35 0.16 0.06 -0.04 3.65 3.48 1f0xA1 ALA 169 H 0.03 0.50 0.02 -0.55 8.40 8.40 1f0xA1 ALA 169 HA 0.22 0.00 0.32 -0.75 4.34 4.13 1f0xA1 ALA 169 HB3 0.14 -0.03 -0.15 -0.04 1.41 1.32 1f0xA1 TYR 170 H 0.16 0.19 0.13 -0.55 8.29 8.22 1f0xA1 TYR 170 HA 0.04 0.08 0.69 -0.75 4.56 4.61 1f0xA1 TYR 170 HB2 0.00 0.24 -0.42 -0.04 3.06 2.84 1f0xA1 TYR 170 HB3 0.03 -0.14 -0.21 -0.04 2.98 2.62 1f0xA1 TYR 170 HD2 0.01 0.09 -0.32 -0.04 7.15 6.88 1f0xA1 TYR 170 HE2 -0.02 -0.02 -0.20 -0.04 6.85 6.57 1f0xA1 THR 171 H -0.54 0.25 0.13 -0.55 8.28 7.57 1f0xA1 THR 171 HA -0.23 0.15 0.37 -0.75 4.39 3.93 1f0xA1 THR 171 HB -0.08 0.14 0.03 -0.04 4.32 4.37 1f0xA1 THR 171 HG23 -0.05 -0.05 -0.16 -0.04 1.22 0.92 1f0xA1 GLU 172 H -0.23 0.67 0.32 -0.55 8.60 8.81 1f0xA1 GLU 172 HA -0.28 0.08 0.78 -0.75 4.29 4.12 1f0xA1 GLU 172 HB2 -0.29 -0.03 0.15 -0.04 2.09 1.87 1f0xA1 GLU 172 HB3 -0.65 0.02 0.18 -0.04 1.99 1.49 1f0xA1 GLU 172 HG2 -1.25 0.06 0.01 -0.04 2.34 1.12 1f0xA1 GLU 172 HG3 -0.48 -0.02 -0.02 -0.04 2.34 1.77 1f0xA1 MET 173 H -0.04 0.11 -0.11 -0.55 8.47 7.87 1f0xA1 MET 173 HA 0.11 0.45 1.03 -0.75 4.52 5.36 1f0xA1 MET 173 HB2 -0.01 0.01 0.18 -0.04 2.15 2.29 1f0xA1 MET 173 HB3 0.01 0.06 0.07 -0.04 2.03 2.14 1f0xA1 MET 173 HG2 -0.02 0.15 -0.20 -0.04 2.63 2.52 1f0xA1 MET 173 HG3 -0.06 -0.17 -0.34 -0.04 2.56 1.96 1f0xA1 MET 173 HE3 -0.02 -0.02 -0.16 -0.04 2.10 1.85 1f0xA1 SER 174 H 0.23 0.39 -0.01 -0.55 8.46 8.52 1f0xA1 SER 174 HA 0.11 0.12 0.70 -0.75 4.49 4.67 1f0xA1 SER 174 HB2 0.19 0.15 0.13 -0.04 3.95 4.38 1f0xA1 SER 174 HB3 0.12 0.00 -0.27 -0.04 3.93 3.74 1f0xA1 LEU 175 H 0.18 0.72 0.30 -0.55 8.37 9.02 1f0xA1 LEU 175 HA -0.07 0.20 1.00 -0.75 4.35 4.72 1f0xA1 LEU 175 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.54 1f0xA1 LEU 175 HB3 0.12 -0.03 0.11 -0.04 1.64 1.80 1f0xA1 LEU 175 HG -0.13 -0.02 -0.28 -0.04 1.64 1.17 1f0xA1 LEU 175 HD13 -0.27 0.05 -0.15 -0.04 0.93 0.52 1f0xA1 LEU 175 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1f0xA1 PHE 176 H -0.45 0.63 0.36 -0.55 8.34 8.32 1f0xA1 PHE 176 HA 0.31 0.05 0.92 -0.75 4.62 5.14 1f0xA1 PHE 176 HB2 0.10 0.14 -0.08 -0.04 3.15 3.28 1f0xA1 PHE 176 HB3 0.09 -0.08 -0.23 -0.04 3.06 2.80 1f0xA1 PHE 176 HD2 0.01 -0.00 -0.45 -0.04 7.28 6.79 1f0xA1 PHE 176 HE2 -0.06 0.04 -0.11 -0.04 7.38 7.21 1f0xA1 PHE 176 HZ -0.14 0.05 -0.07 -0.04 7.32 7.12 1f0xA1 ALA 177 H 0.50 0.60 0.38 -0.55 8.40 9.34 1f0xA1 ALA 177 HA 0.13 0.33 1.18 -0.75 4.34 5.23 1f0xA1 ALA 177 HB3 0.48 -0.03 0.04 -0.04 1.41 1.86 1f0xA1 ARG 178 H 0.16 0.64 0.38 -0.55 8.46 9.09 1f0xA1 ARG 178 HA 0.15 0.20 0.89 -0.75 4.34 4.82 1f0xA1 ARG 178 HB2 0.33 -0.00 -0.08 -0.04 1.90 2.10 1f0xA1 ARG 178 HB3 0.15 -0.10 0.05 -0.04 1.80 1.86 1f0xA1 ARG 178 HG2 0.07 -0.16 -0.42 -0.04 1.67 1.12 1f0xA1 ARG 178 HG3 0.06 0.40 0.11 -0.04 1.67 2.20 1f0xA1 ARG 178 HD2 0.09 -0.02 0.03 -0.04 3.22 3.28 1f0xA1 ARG 178 HD3 0.12 -0.17 -0.04 -0.04 3.22 3.09 1f0xA1 ILE 179 H 0.05 0.30 0.16 -0.55 8.25 8.21 1f0xA1 ILE 179 HA 0.03 0.10 0.51 -0.75 4.18 4.06 1f0xA1 ILE 179 HB 0.01 -0.02 0.15 -0.04 1.89 2.00 1f0xA1 ILE 179 HG12 -0.00 -0.04 -0.11 -0.04 1.49 1.29 1f0xA1 ILE 179 HG13 0.03 -0.05 -0.07 -0.04 1.21 1.08 1f0xA1 ILE 179 HG23 -0.01 0.05 -0.21 -0.04 0.93 0.72 1f0xA1 ILE 179 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1f0xA1 ASN 180 H 0.02 0.56 0.13 -0.55 8.53 8.70 1f0xA1 ASN 180 HA 0.02 0.31 0.60 -0.75 4.76 4.94 1f0xA1 ASN 180 HB2 0.01 -0.04 0.19 -0.04 2.88 3.00 1f0xA1 ASN 180 HB3 0.02 0.11 0.08 -0.04 2.79 2.96 1f0xA1 ASN 180 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1f0xA1 ASN 180 HD22 0.01 0.06 0.02 -0.04 7.74 7.80 1f0xA1 GLU 181 H 0.00 0.19 0.16 -0.55 8.60 8.41 1f0xA1 GLU 181 HA -0.01 0.14 0.35 -0.75 4.29 4.01 1f0xA1 GLU 181 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 1f0xA1 GLU 181 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 1f0xA1 GLU 181 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1f0xA1 GLU 181 HG3 -0.01 0.10 0.08 -0.04 2.34 2.47 1f0xA1 ASP 182 H -0.00 -0.00 -0.28 -0.55 8.40 7.56 1f0xA1 ASP 182 HA -0.02 0.19 0.54 -0.75 4.63 4.59 1f0xA1 ASP 182 HB2 -0.00 -0.10 -0.03 -0.04 2.71 2.53 1f0xA1 ASP 182 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1f0xA1 GLY 183 H -0.01 0.57 -0.57 -0.55 8.43 7.88 1f0xA1 GLY 183 HA2 -0.01 0.07 0.19 -0.51 4.01 3.75 1f0xA1 GLY 183 HA3 -0.02 0.15 0.46 -0.51 4.01 4.09 1f0xA1 LYS 184 H -0.00 -0.09 -0.35 -0.55 8.42 7.42 1f0xA1 LYS 184 HA -0.01 0.17 0.68 -0.75 4.32 4.41 1f0xA1 LYS 184 HB2 0.00 0.04 -0.04 -0.04 1.87 1.84 1f0xA1 LYS 184 HB3 0.01 -0.11 0.05 -0.04 1.79 1.70 1f0xA1 LYS 184 HG2 0.03 -0.05 -0.06 -0.04 1.46 1.34 1f0xA1 LYS 184 HG3 0.04 0.18 -0.27 -0.04 1.46 1.37 1f0xA1 LYS 184 HD2 0.00 0.02 0.07 -0.04 1.69 1.74 1f0xA1 LYS 184 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1f0xA1 LYS 184 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1f0xA1 LYS 184 HE3 0.05 0.10 0.04 -0.04 2.99 3.15 1f0xA1 LEU 185 H -0.03 0.17 0.16 -0.55 8.37 8.12 1f0xA1 LEU 185 HA 0.03 0.12 0.57 -0.75 4.35 4.32 1f0xA1 LEU 185 HB2 -0.14 0.06 0.07 -0.04 1.64 1.60 1f0xA1 LEU 185 HB3 -0.20 -0.05 0.13 -0.04 1.64 1.48 1f0xA1 LEU 185 HG -0.06 -0.01 -0.28 -0.04 1.64 1.24 1f0xA1 LEU 185 HD13 0.03 0.02 -0.19 -0.04 0.93 0.74 1f0xA1 LEU 185 HD23 -0.80 -0.01 -0.20 -0.04 0.89 -0.16 1f0xA1 THR 186 H 0.14 0.70 0.40 -0.55 8.28 8.97 1f0xA1 THR 186 HA 0.21 0.13 0.92 -0.75 4.39 4.89 1f0xA1 THR 186 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 1f0xA1 THR 186 HG23 0.04 0.07 -0.16 -0.04 1.22 1.13 1f0xA1 LEU 187 H -0.10 0.17 0.18 -0.55 8.37 8.07 1f0xA1 LEU 187 HA -0.24 0.19 0.85 -0.75 4.35 4.39 1f0xA1 LEU 187 HB2 -1.22 -0.02 0.01 -0.04 1.64 0.37 1f0xA1 LEU 187 HB3 -0.55 0.00 0.08 -0.04 1.64 1.13 1f0xA1 LEU 187 HG -0.53 0.01 -0.29 -0.04 1.64 0.79 1f0xA1 LEU 187 HD13 -0.85 0.02 -0.17 -0.04 0.93 -0.11 1f0xA1 LEU 187 HD23 -0.78 -0.02 -0.12 -0.04 0.89 -0.07 1f0xA1 VAL 188 H -0.58 0.76 0.35 -0.55 8.24 8.22 1f0xA1 VAL 188 HA -0.44 0.16 0.92 -0.75 4.13 4.01 1f0xA1 VAL 188 HB -2.06 0.02 0.15 -0.04 2.12 0.19 1f0xA1 VAL 188 HG13 -1.04 -0.01 -0.16 -0.04 0.97 -0.27 1f0xA1 VAL 188 HG23 -0.30 0.02 -0.20 -0.04 0.95 0.42 1f0xA1 ASN 189 H -0.28 0.26 0.10 -0.55 8.53 8.06 1f0xA1 ASN 189 HA -0.20 0.08 0.93 -0.75 4.76 4.82 1f0xA1 ASN 189 HB2 -0.19 0.01 0.01 -0.04 2.88 2.67 1f0xA1 ASN 189 HB3 -0.12 0.06 0.23 -0.04 2.79 2.93 1f0xA1 ASN 189 HD21 -0.06 0.38 0.11 -0.04 7.03 7.42 1f0xA1 ASN 189 HD22 -0.09 -0.02 0.08 -0.04 7.74 7.67 1f0xA1 HIS 190 H -0.02 0.59 0.30 -0.55 8.41 8.73 1f0xA1 HIS 190 HA 0.00 0.17 0.91 -0.75 4.63 4.95 1f0xA1 HIS 190 HB2 0.21 0.08 0.21 -0.04 3.26 3.73 1f0xA1 HIS 190 HB3 0.15 0.08 0.32 -0.04 3.20 3.70 1f0xA1 HIS 190 HD2 -0.03 0.16 -0.29 -0.04 6.97 6.77 1f0xA1 HIS 190 HE1 0.08 0.04 -0.03 -0.04 7.75 7.79 1f0xA1 LEU 191 H 0.04 0.07 -0.37 -0.55 8.37 7.56 1f0xA1 LEU 191 HA 0.05 0.05 0.20 -0.75 4.35 3.90 1f0xA1 LEU 191 HB2 0.00 -0.03 -0.07 -0.04 1.64 1.50 1f0xA1 LEU 191 HB3 -0.01 0.03 -0.25 -0.04 1.64 1.38 1f0xA1 LEU 191 HG 0.01 0.05 -0.22 -0.04 1.64 1.43 1f0xA1 LEU 191 HD13 0.05 -0.03 -0.47 -0.04 0.93 0.44 1f0xA1 LEU 191 HD23 0.02 0.00 -0.18 -0.04 0.89 0.70 1f0xA1 GLY 192 H 0.01 0.10 -0.33 -0.55 8.43 7.66 1f0xA1 GLY 192 HA2 -0.04 0.02 0.20 -0.51 4.01 3.68 1f0xA1 GLY 192 HA3 -0.05 0.15 0.48 -0.51 4.01 4.07 1f0xA1 ILE 193 H -0.03 0.07 -0.21 -0.55 8.25 7.53 1f0xA1 ILE 193 HA -0.05 0.27 0.75 -0.75 4.18 4.40 1f0xA1 ILE 193 HB -0.03 -0.11 -0.18 -0.04 1.89 1.53 1f0xA1 ILE 193 HG12 -0.06 0.06 -0.21 -0.04 1.49 1.24 1f0xA1 ILE 193 HG13 -0.04 0.06 -0.72 -0.04 1.21 0.47 1f0xA1 ILE 193 HG23 -0.04 0.02 -0.38 -0.04 0.93 0.49 1f0xA1 ILE 193 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.59 1f0xA1 ASP 194 H -0.03 0.70 0.17 -0.55 8.40 8.68 1f0xA1 ASP 194 HA -0.04 -0.02 0.55 -0.75 4.63 4.36 1f0xA1 ASP 194 HB2 -0.03 0.09 0.21 -0.04 2.71 2.95 1f0xA1 ASP 194 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.57 1f0xA1 LEU 195 H -0.06 0.11 0.25 -0.55 8.37 8.12 1f0xA1 LEU 195 HA -0.05 0.26 0.94 -0.75 4.35 4.74 1f0xA1 LEU 195 HB2 -0.08 0.03 -0.00 -0.04 1.64 1.55 1f0xA1 LEU 195 HB3 -0.09 -0.09 -0.01 -0.04 1.64 1.41 1f0xA1 LEU 195 HG -0.06 0.03 -0.06 -0.04 1.64 1.51 1f0xA1 LEU 195 HD13 -0.05 0.00 -0.39 -0.04 0.93 0.44 1f0xA1 LEU 195 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 1f0xA1 GLY 196 H -0.06 0.06 0.13 -0.55 8.43 8.01 1f0xA1 GLY 196 HA2 -0.06 0.05 0.27 -0.51 4.01 3.76 1f0xA1 GLY 196 HA3 -0.08 0.16 0.85 -0.51 4.01 4.43 1f0xA1 GLU 197 H -0.07 0.04 0.18 -0.55 8.60 8.20 1f0xA1 GLU 197 HA -0.09 0.23 0.84 -0.75 4.29 4.52 1f0xA1 GLU 197 HB2 -0.05 0.06 0.02 -0.04 2.09 2.07 1f0xA1 GLU 197 HB3 -0.05 -0.05 0.13 -0.04 1.99 1.98 1f0xA1 GLU 197 HG2 -0.06 -0.04 -0.20 -0.04 2.34 2.01 1f0xA1 GLU 197 HG3 -0.06 0.04 -0.00 -0.04 2.34 2.28 1f0xA1 THR 198 H -0.10 -0.05 0.15 -0.55 8.28 7.74 1f0xA1 THR 198 HA -0.14 0.42 1.04 -0.75 4.39 4.95 1f0xA1 THR 198 HB -0.08 0.07 0.19 -0.04 4.32 4.46 1f0xA1 THR 198 HG23 -0.05 0.04 -0.02 -0.04 1.22 1.15 1f0xA1 PRO 199 HA -0.56 0.10 0.41 -0.51 4.44 3.87 1f0xA1 PRO 199 HB2 -0.43 0.02 0.07 -0.04 2.28 1.90 1f0xA1 PRO 199 HB3 -1.66 0.06 0.05 -0.04 2.02 0.43 1f0xA1 PRO 199 HG2 -0.27 0.12 0.08 -0.04 2.03 1.92 1f0xA1 PRO 199 HG3 -0.78 0.08 0.06 -0.04 2.03 1.35 1f0xA1 PRO 199 HD2 -0.12 0.09 0.24 -0.04 3.68 3.84 1f0xA1 PRO 199 HD3 -0.19 0.25 0.25 -0.04 3.65 3.91 1f0xA1 GLU 200 H -0.12 0.19 -0.08 -0.55 8.60 8.03 1f0xA1 GLU 200 HA -0.06 0.08 0.32 -0.75 4.29 3.87 1f0xA1 GLU 200 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.02 1f0xA1 GLU 200 HB3 -0.03 0.07 -0.06 -0.04 1.99 1.93 1f0xA1 GLU 200 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1f0xA1 GLU 200 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1f0xA1 GLN 201 H -0.10 0.00 -0.40 -0.55 8.47 7.42 1f0xA1 GLN 201 HA -0.06 0.12 0.44 -0.75 4.36 4.10 1f0xA1 GLN 201 HB2 -0.09 -0.14 0.17 -0.04 2.15 2.04 1f0xA1 GLN 201 HB3 -0.07 0.17 0.05 -0.04 2.02 2.13 1f0xA1 GLN 201 HG2 -0.04 0.11 0.04 -0.04 2.40 2.47 1f0xA1 GLN 201 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.29 1f0xA1 GLN 201 HE21 -0.04 0.04 0.04 -0.04 6.97 6.97 1f0xA1 GLN 201 HE22 -0.03 0.08 0.02 -0.04 7.69 7.71 1f0xA1 ILE 202 H -0.16 0.50 -0.13 -0.55 8.25 7.91 1f0xA1 ILE 202 HA -0.11 0.29 0.34 -0.75 4.18 3.95 1f0xA1 ILE 202 HB -0.26 -0.01 0.03 -0.04 1.89 1.61 1f0xA1 ILE 202 HG12 -0.14 -0.07 -0.36 -0.04 1.49 0.87 1f0xA1 ILE 202 HG13 -0.15 -0.13 -0.39 -0.04 1.21 0.50 1f0xA1 ILE 202 HG23 -0.18 -0.02 -0.24 -0.04 0.93 0.45 1f0xA1 ILE 202 HD13 -0.23 0.03 -0.35 -0.04 0.88 0.29 1f0xA1 LEU 203 H -0.17 0.67 -0.12 -0.55 8.37 8.21 1f0xA1 LEU 203 HA -0.07 0.06 0.33 -0.75 4.35 3.91 1f0xA1 LEU 203 HB2 -0.07 0.08 -0.00 -0.04 1.64 1.61 1f0xA1 LEU 203 HB3 0.01 -0.19 -0.15 -0.04 1.64 1.28 1f0xA1 LEU 203 HG -0.33 0.13 0.07 -0.04 1.64 1.46 1f0xA1 LEU 203 HD13 -0.19 0.02 -0.12 -0.04 0.93 0.59 1f0xA1 LEU 203 HD23 -0.21 -0.01 -0.16 -0.04 0.89 0.47 1f0xA1 SER 204 H -0.07 0.46 -0.28 -0.55 8.46 8.03 1f0xA1 SER 204 HA -0.03 -0.03 0.45 -0.75 4.49 4.12 1f0xA1 SER 204 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.91 1f0xA1 SER 204 HB3 -0.03 0.06 0.16 -0.04 3.93 4.08 1f0xA1 LYS 205 H -0.06 0.60 -0.16 -0.55 8.42 8.25 1f0xA1 LYS 205 HA -0.04 0.01 0.31 -0.75 4.32 3.86 1f0xA1 LYS 205 HB2 -0.05 0.17 0.17 -0.04 1.87 2.12 1f0xA1 LYS 205 HB3 -0.06 0.08 0.10 -0.04 1.79 1.87 1f0xA1 LYS 205 HG2 -0.05 -0.09 -0.31 -0.04 1.46 0.97 1f0xA1 LYS 205 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1f0xA1 LYS 205 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1f0xA1 LYS 205 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.62 1f0xA1 LYS 205 HE2 -0.04 -0.08 -0.05 -0.04 2.99 2.78 1f0xA1 LYS 205 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1f0xA1 LEU 206 H -0.06 0.41 -0.33 -0.55 8.37 7.85 1f0xA1 LEU 206 HA -0.04 0.04 0.49 -0.75 4.35 4.08 1f0xA1 LEU 206 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 1f0xA1 LEU 206 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.42 1f0xA1 LEU 206 HG -0.02 0.17 -0.02 -0.04 1.64 1.72 1f0xA1 LEU 206 HD13 0.12 -0.03 -0.13 -0.04 0.93 0.85 1f0xA1 LEU 206 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1f0xA1 ASP 207 H -0.08 0.68 0.06 -0.55 8.40 8.51 1f0xA1 ASP 207 HA -0.15 -0.00 0.53 -0.75 4.63 4.25 1f0xA1 ASP 207 HB2 -0.04 0.05 0.21 -0.04 2.71 2.88 1f0xA1 ASP 207 HB3 -0.05 0.03 0.05 -0.04 2.70 2.70 1f0xA1 ASP 208 H -0.04 0.69 -0.22 -0.55 8.40 8.28 1f0xA1 ASP 208 HA -0.01 0.13 0.70 -0.75 4.63 4.70 1f0xA1 ASP 208 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 1f0xA1 ASP 208 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.74 1f0xA1 ASP 209 H -0.02 0.28 -0.59 -0.55 8.40 7.51 1f0xA1 ASP 209 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 1f0xA1 ASP 209 HB2 0.07 0.00 -0.08 -0.04 2.71 2.66 1f0xA1 ASP 209 HB3 0.06 0.11 0.08 -0.04 2.70 2.91 1f0xA1 ARG 210 H -0.02 0.55 -0.12 -0.55 8.46 8.32 1f0xA1 ARG 210 HA 0.01 0.22 0.82 -0.75 4.34 4.64 1f0xA1 ARG 210 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 1f0xA1 ARG 210 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.83 1f0xA1 ARG 210 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 1f0xA1 ARG 210 HG3 -0.01 0.08 -0.16 -0.04 1.67 1.54 1f0xA1 ARG 210 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1f0xA1 ARG 210 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1f0xA1 ILE 211 H -0.09 0.07 -0.39 -0.55 8.25 7.30 1f0xA1 ILE 211 HA -0.06 0.09 0.59 -0.75 4.18 4.04 1f0xA1 ILE 211 HB -0.45 0.00 -0.02 -0.04 1.89 1.38 1f0xA1 ILE 211 HG12 -0.08 0.04 -0.15 -0.04 1.49 1.26 1f0xA1 ILE 211 HG13 -0.11 -0.00 -0.19 -0.04 1.21 0.87 1f0xA1 ILE 211 HG23 -0.13 -0.02 -0.26 -0.04 0.93 0.48 1f0xA1 ILE 211 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.57 1f0xA1 LYS 212 H -0.01 0.14 0.18 -0.55 8.42 8.18 1f0xA1 LYS 212 HA 0.09 0.27 0.75 -0.75 4.32 4.68 1f0xA1 LYS 212 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1f0xA1 LYS 212 HB3 0.04 -0.11 0.15 -0.04 1.79 1.83 1f0xA1 LYS 212 HG2 0.03 0.10 -0.39 -0.04 1.46 1.15 1f0xA1 LYS 212 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.40 1f0xA1 LYS 212 HD2 0.06 -0.09 0.09 -0.04 1.69 1.70 1f0xA1 LYS 212 HD3 0.10 0.23 0.23 -0.04 1.68 2.20 1f0xA1 LYS 212 HE2 0.05 0.10 -0.08 -0.04 2.99 3.01 1f0xA1 LYS 212 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 1f0xA1 ASP 213 H 0.06 0.23 0.16 -0.55 8.40 8.30 1f0xA1 ASP 213 HA 0.07 0.09 0.45 -0.75 4.63 4.48 1f0xA1 ASP 213 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 1f0xA1 ASP 213 HB3 0.07 0.07 0.09 -0.04 2.70 2.89 1f0xA1 ASP 214 H 0.03 0.03 -0.29 -0.55 8.40 7.63 1f0xA1 ASP 214 HA 0.04 0.15 0.39 -0.75 4.63 4.45 1f0xA1 ASP 214 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 1f0xA1 ASP 214 HB3 0.01 0.03 -0.08 -0.04 2.70 2.62 1f0xA1 ASP 215 H 0.01 0.24 -0.30 -0.55 8.40 7.80 1f0xA1 ASP 215 HA -0.01 0.07 0.57 -0.75 4.63 4.51 1f0xA1 ASP 215 HB2 -0.02 0.10 0.08 -0.04 2.71 2.82 1f0xA1 ASP 215 HB3 -0.03 0.08 0.09 -0.04 2.70 2.80 1f0xA1 VAL 216 H 0.01 0.30 -0.33 -0.55 8.24 7.67 1f0xA1 VAL 216 HA -0.07 0.03 0.61 -0.75 4.13 3.95 1f0xA1 VAL 216 HB 0.03 0.10 0.14 -0.04 2.12 2.34 1f0xA1 VAL 216 HG13 -0.24 0.00 -0.12 -0.04 0.97 0.56 1f0xA1 VAL 216 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.86 1f0xA1 ARG 217 H -0.13 0.85 0.42 -0.55 8.46 9.05 1f0xA1 ARG 217 HA -0.03 0.15 0.88 -0.75 4.34 4.59 1f0xA1 ARG 217 HB2 -0.07 -0.02 0.02 -0.04 1.90 1.79 1f0xA1 ARG 217 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 1f0xA1 ARG 217 HG2 -0.04 0.02 -0.19 -0.04 1.67 1.41 1f0xA1 ARG 217 HG3 -0.03 -0.07 -0.12 -0.04 1.67 1.40 1f0xA1 ARG 217 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1f0xA1 ARG 217 HD3 0.00 0.10 -0.10 -0.04 3.22 3.18 1f0xA1 HIS 218 H 0.09 0.21 0.10 -0.55 8.41 8.26 1f0xA1 HIS 218 HA -0.01 0.13 0.86 -0.75 4.63 4.86 1f0xA1 HIS 218 HB2 -0.01 0.01 0.18 -0.04 3.26 3.40 1f0xA1 HIS 218 HB3 -0.00 -0.02 0.04 -0.04 3.20 3.18 1f0xA1 HIS 218 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.85 1f0xA1 HIS 218 HE1 0.00 0.09 -0.11 -0.04 7.75 7.69 1f0xA1 ASP 219 H -0.03 0.15 0.07 -0.55 8.40 8.04 1f0xA1 ASP 219 HA -0.00 0.32 1.19 -0.75 4.63 5.38 1f0xA1 ASP 219 HB2 -0.05 0.04 0.18 -0.04 2.71 2.84 1f0xA1 ASP 219 HB3 -0.03 0.02 -0.21 -0.04 2.70 2.44 1f0xA1 GLY 220 H -0.03 0.11 0.04 -0.55 8.43 8.00 1f0xA1 GLY 220 HA2 -0.11 0.00 0.36 -0.51 4.01 3.75 1f0xA1 GLY 220 HA3 -0.12 0.17 0.43 -0.51 4.01 3.98 1f0xA1 ARG 221 H -0.16 -0.03 -0.39 -0.55 8.46 7.33 1f0xA1 ARG 221 HA -0.43 0.14 0.61 -0.75 4.34 3.90 1f0xA1 ARG 221 HB2 -0.14 -0.05 -0.07 -0.04 1.90 1.60 1f0xA1 ARG 221 HB3 -0.20 -0.03 -0.00 -0.04 1.80 1.52 1f0xA1 ARG 221 HG2 -0.16 0.04 0.02 -0.04 1.67 1.53 1f0xA1 ARG 221 HG3 -0.18 0.05 -0.03 -0.04 1.67 1.47 1f0xA1 ARG 221 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.07 1f0xA1 ARG 221 HD3 -0.10 -0.08 -0.08 -0.04 3.22 2.92 1f0xA1 HIS 222 H -0.24 0.16 0.19 -0.55 8.41 7.98 1f0xA1 HIS 222 HA -0.01 0.13 0.74 -0.75 4.63 4.74 1f0xA1 HIS 222 HB2 -0.02 -0.00 0.19 -0.04 3.26 3.39 1f0xA1 HIS 222 HB3 0.01 0.12 0.14 -0.04 3.20 3.42 1f0xA1 HIS 222 HD2 -0.23 0.02 0.07 -0.04 6.97 6.79 1f0xA1 HIS 222 HE1 -0.68 -0.02 -0.01 -0.04 7.75 6.99 1f0xA1 ALA 223 H 0.34 0.19 0.19 -0.55 8.40 8.58 1f0xA1 ALA 223 HA 0.05 0.10 0.98 -0.75 4.34 4.71 1f0xA1 ALA 223 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 1f0xA1 HIS 224 H 0.29 0.21 -0.04 -0.55 8.41 8.32 1f0xA1 HIS 224 HA 0.18 0.33 0.40 -0.75 4.63 4.79 1f0xA1 HIS 224 HB2 0.25 -0.01 0.20 -0.04 3.26 3.65 1f0xA1 HIS 224 HB3 0.19 0.11 0.17 -0.04 3.20 3.63 1f0xA1 HIS 224 HD2 0.04 0.14 -0.18 -0.04 6.97 6.92 1f0xA1 HIS 224 HE1 -0.51 0.01 -0.04 -0.04 7.75 7.16 1f0xA1 ASP 225 H 0.24 0.20 0.10 -0.55 8.40 8.39 1f0xA1 ASP 225 HA -0.11 0.11 0.63 -0.75 4.63 4.50 1f0xA1 ASP 225 HB2 -0.04 0.18 0.07 -0.04 2.71 2.88 1f0xA1 ASP 225 HB3 -0.01 -0.15 0.25 -0.04 2.70 2.75 1f0xA1 TYR 226 H -0.05 0.22 0.18 -0.55 8.29 8.09 1f0xA1 TYR 226 HA -0.28 0.03 0.49 -0.75 4.56 4.05 1f0xA1 TYR 226 HB2 -0.57 0.03 0.15 -0.04 3.06 2.63 1f0xA1 TYR 226 HB3 -0.33 0.02 -0.01 -0.04 2.98 2.62 1f0xA1 TYR 226 HD2 -0.39 0.10 0.01 -0.04 7.15 6.83 1f0xA1 TYR 226 HE2 0.04 -0.12 0.04 -0.04 6.85 6.77 1f0xA1 ASP 227 H -0.22 0.14 0.19 -0.55 8.40 7.97 1f0xA1 ASP 227 HA -0.98 -0.03 0.41 -0.75 4.63 3.27 1f0xA1 ASP 227 HB2 -0.93 -0.01 0.09 -0.04 2.71 1.82 1f0xA1 ASP 227 HB3 -0.25 -0.05 -0.50 -0.04 2.70 1.86 1f0xA1 TYR 228 H -0.01 0.33 -0.44 -0.55 8.29 7.62 1f0xA1 TYR 228 HA -0.12 0.10 0.42 -0.75 4.56 4.21 1f0xA1 TYR 228 HB2 -0.10 -0.01 0.01 -0.04 3.06 2.92 1f0xA1 TYR 228 HB3 -0.09 0.06 -0.16 -0.04 2.98 2.75 1f0xA1 TYR 228 HD2 -0.08 0.03 -0.23 -0.04 7.15 6.82 1f0xA1 TYR 228 HE2 -0.06 0.11 -0.16 -0.04 6.85 6.70 1f0xA1 VAL 229 H -0.04 0.01 -0.26 -0.55 8.24 7.41 1f0xA1 VAL 229 HA -0.00 0.16 0.29 -0.75 4.13 3.82 1f0xA1 VAL 229 HB 0.22 0.05 -0.10 -0.04 2.12 2.25 1f0xA1 VAL 229 HG13 0.03 0.05 0.06 -0.04 0.97 1.06 1f0xA1 VAL 229 HG23 -0.09 -0.03 0.09 -0.04 0.95 0.88 1f0xA1 HIS 230 H -0.15 0.12 -0.39 -0.55 8.41 7.43 1f0xA1 HIS 230 HA -0.09 0.08 0.43 -0.75 4.63 4.30 1f0xA1 HIS 230 HB2 -0.07 0.11 0.12 -0.04 3.26 3.38 1f0xA1 HIS 230 HB3 -0.06 -0.01 0.04 -0.04 3.20 3.12 1f0xA1 HIS 230 HD2 -0.03 0.03 0.03 -0.04 6.97 6.96 1f0xA1 HIS 230 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 1f0xA1 ARG 231 H -0.13 0.44 0.05 -0.55 8.46 8.26 1f0xA1 ARG 231 HA -0.11 -0.01 0.46 -0.75 4.34 3.93 1f0xA1 ARG 231 HB2 -0.31 0.03 0.21 -0.04 1.90 1.80 1f0xA1 ARG 231 HB3 -0.17 0.05 0.09 -0.04 1.80 1.73 1f0xA1 ARG 231 HG2 -0.07 -0.06 0.04 -0.04 1.67 1.54 1f0xA1 ARG 231 HG3 -0.10 0.06 0.09 -0.04 1.67 1.68 1f0xA1 ARG 231 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.02 1f0xA1 ARG 231 HD3 -0.07 -0.00 -0.03 -0.04 3.22 3.07 1f0xA1 VAL 232 H -0.48 0.80 -0.18 -0.55 8.24 7.83 1f0xA1 VAL 232 HA -0.38 0.03 0.29 -0.75 4.13 3.31 1f0xA1 VAL 232 HB -1.06 0.01 -0.01 -0.04 2.12 1.02 1f0xA1 VAL 232 HG13 -0.15 0.04 -0.13 -0.04 0.97 0.69 1f0xA1 VAL 232 HG23 -0.13 -0.02 -0.07 -0.04 0.95 0.69 1f0xA1 ARG 233 H -0.15 0.25 -0.44 -0.55 8.46 7.57 1f0xA1 ARG 233 HA -0.15 0.08 0.55 -0.75 4.34 4.07 1f0xA1 ARG 233 HB2 -0.08 0.04 0.16 -0.04 1.90 1.98 1f0xA1 ARG 233 HB3 -0.10 -0.03 0.08 -0.04 1.80 1.71 1f0xA1 ARG 233 HG2 -0.11 0.05 0.11 -0.04 1.67 1.67 1f0xA1 ARG 233 HG3 -0.09 0.01 0.03 -0.04 1.67 1.59 1f0xA1 ARG 233 HD2 -0.07 -0.11 0.01 -0.04 3.22 3.01 1f0xA1 ARG 233 HD3 -0.09 0.13 0.07 -0.04 3.22 3.30 1f0xA1 ASP 234 H -0.12 0.37 -0.29 -0.55 8.40 7.81 1f0xA1 ASP 234 HA -0.08 0.00 0.52 -0.75 4.63 4.32 1f0xA1 ASP 234 HB2 -0.07 0.09 0.15 -0.04 2.71 2.84 1f0xA1 ASP 234 HB3 -0.08 0.15 0.27 -0.04 2.70 3.00 1f0xA1 ILE 235 H -0.10 0.48 0.14 -0.55 8.25 8.22 1f0xA1 ILE 235 HA -0.12 0.22 0.28 -0.75 4.18 3.82 1f0xA1 ILE 235 HB -0.10 -0.00 0.14 -0.04 1.89 1.89 1f0xA1 ILE 235 HG12 -0.10 0.17 0.15 -0.04 1.49 1.66 1f0xA1 ILE 235 HG13 -0.07 -0.09 -0.12 -0.04 1.21 0.89 1f0xA1 ILE 235 HG23 -0.18 0.05 0.01 -0.04 0.93 0.77 1f0xA1 ILE 235 HD13 -0.09 -0.01 0.05 -0.04 0.88 0.78 1f0xA1 GLU 236 H -0.05 0.01 -0.56 -0.55 8.60 7.44 1f0xA1 GLU 236 HA -0.02 0.21 0.77 -0.75 4.29 4.50 1f0xA1 GLU 236 HB2 -0.03 -0.03 -0.04 -0.04 2.09 1.95 1f0xA1 GLU 236 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 1f0xA1 GLU 236 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1f0xA1 GLU 236 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.20 1f0xA1 ALA 237 H -0.04 0.46 -0.15 -0.55 8.40 8.12 1f0xA1 ALA 237 HA -0.02 0.02 0.58 -0.75 4.34 4.17 1f0xA1 ALA 237 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 1f0xA1 ASP 238 H -0.01 0.12 0.13 -0.55 8.40 8.09 1f0xA1 ASP 238 HA 0.00 0.12 0.72 -0.75 4.63 4.72 1f0xA1 ASP 238 HB2 -0.01 0.02 0.18 -0.04 2.71 2.87 1f0xA1 ASP 238 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 1f0xA1 THR 239 H -0.01 0.20 -0.26 -0.55 8.28 7.67 1f0xA1 THR 239 HA -0.04 0.27 0.75 -0.75 4.39 4.61 1f0xA1 THR 239 HB -0.00 0.07 0.08 -0.04 4.32 4.42 1f0xA1 THR 239 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.99 1f0xA1 PRO 240 HA 0.04 0.25 0.52 -0.51 4.44 4.75 1f0xA1 PRO 240 HB2 0.13 -0.06 -0.23 -0.04 2.28 2.08 1f0xA1 PRO 240 HB3 0.04 0.12 -0.19 -0.04 2.02 1.96 1f0xA1 PRO 240 HG2 -0.33 -0.07 -0.05 -0.04 2.03 1.55 1f0xA1 PRO 240 HG3 -0.09 0.15 -0.21 -0.04 2.03 1.84 1f0xA1 PRO 240 HD2 -0.20 0.02 0.07 -0.04 3.68 3.53 1f0xA1 PRO 240 HD3 -0.15 0.21 0.13 -0.04 3.65 3.81 1f0xA1 ALA 241 H 0.06 0.28 0.14 -0.55 8.40 8.34 1f0xA1 ALA 241 HA -0.03 0.07 0.33 -0.75 4.34 3.96 1f0xA1 ALA 241 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1f0xA1 ARG 242 H 0.16 0.24 -0.07 -0.55 8.46 8.24 1f0xA1 ARG 242 HA 0.06 0.07 0.51 -0.75 4.34 4.23 1f0xA1 ARG 242 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 1f0xA1 ARG 242 HB3 0.19 0.11 -0.15 -0.04 1.80 1.90 1f0xA1 ARG 242 HG2 0.14 -0.04 -0.12 -0.04 1.67 1.60 1f0xA1 ARG 242 HG3 0.04 -0.01 -0.23 -0.04 1.67 1.44 1f0xA1 ARG 242 HD2 -0.13 0.00 -0.14 -0.04 3.22 2.92 1f0xA1 ARG 242 HD3 -0.20 0.04 -0.16 -0.04 3.22 2.86 1f0xA1 TYR 243 H -0.21 0.33 0.18 -0.55 8.29 8.04 1f0xA1 TYR 243 HA -0.02 0.24 0.63 -0.75 4.56 4.66 1f0xA1 TYR 243 HB2 -0.05 0.07 0.06 -0.04 3.06 3.10 1f0xA1 TYR 243 HB3 -0.02 0.14 -0.02 -0.04 2.98 3.04 1f0xA1 TYR 243 HD2 -0.05 -0.06 -0.34 -0.04 7.15 6.67 1f0xA1 TYR 243 HE2 -0.05 0.06 -0.19 -0.04 6.85 6.63 1f0xA1 ASN 244 H 0.05 0.34 -0.06 -0.55 8.53 8.32 1f0xA1 ASN 244 HA -0.06 0.15 0.29 -0.75 4.76 4.38 1f0xA1 ASN 244 HB2 0.01 -0.01 -0.08 -0.04 2.88 2.76 1f0xA1 ASN 244 HB3 0.03 -0.07 -0.11 -0.04 2.79 2.59 1f0xA1 ASN 244 HD21 0.07 0.27 -0.31 -0.04 7.03 7.01 1f0xA1 ASN 244 HD22 0.05 -0.05 -0.11 -0.04 7.74 7.58 1f0xA1 ALA 245 H 0.07 0.11 -0.24 -0.55 8.40 7.79 1f0xA1 ALA 245 HA -0.11 0.17 0.58 -0.75 4.34 4.22 1f0xA1 ALA 245 HB3 0.07 -0.03 0.07 -0.04 1.41 1.48 1f0xA1 ASP 246 H -0.60 0.47 -0.48 -0.55 8.40 7.24 1f0xA1 ASP 246 HA -0.58 0.05 0.47 -0.75 4.63 3.82 1f0xA1 ASP 246 HB2 -1.40 -0.00 0.10 -0.04 2.71 1.37 1f0xA1 ASP 246 HB3 -0.48 0.09 0.15 -0.04 2.70 2.43 1f0xA1 PRO 247 HA -0.19 0.13 0.40 -0.51 4.44 4.28 1f0xA1 PRO 247 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 1f0xA1 PRO 247 HB3 -0.07 0.00 0.12 -0.04 2.02 2.03 1f0xA1 PRO 247 HG2 -0.06 -0.02 0.08 -0.04 2.03 1.99 1f0xA1 PRO 247 HG3 -0.03 0.01 0.09 -0.04 2.03 2.07 1f0xA1 PRO 247 HD2 -0.08 0.03 0.27 -0.04 3.68 3.86 1f0xA1 PRO 247 HD3 -0.06 0.23 0.30 -0.04 3.65 4.09 1f0xA1 ASP 248 H -0.14 0.10 -0.28 -0.55 8.40 7.53 1f0xA1 ASP 248 HA -0.06 0.14 0.41 -0.75 4.63 4.36 1f0xA1 ASP 248 HB2 -0.13 0.02 -0.02 -0.04 2.71 2.54 1f0xA1 ASP 248 HB3 -0.14 -0.00 0.05 -0.04 2.70 2.57 1f0xA1 ARG 249 H -0.17 0.36 -0.47 -0.55 8.46 7.63 1f0xA1 ARG 249 HA -0.24 0.11 0.76 -0.75 4.34 4.21 1f0xA1 ARG 249 HB2 -0.17 -0.00 -0.03 -0.04 1.90 1.66 1f0xA1 ARG 249 HB3 -0.05 0.05 -0.03 -0.04 1.80 1.73 1f0xA1 ARG 249 HG2 -0.13 0.02 -0.05 -0.04 1.67 1.47 1f0xA1 ARG 249 HG3 -0.14 -0.03 -0.05 -0.04 1.67 1.41 1f0xA1 ARG 249 HD2 -0.36 -0.06 -0.09 -0.04 3.22 2.67 1f0xA1 ARG 249 HD3 -0.54 0.15 -0.29 -0.04 3.22 2.50 1f0xA1 LEU 250 H -0.15 0.32 -0.34 -0.55 8.37 7.66 1f0xA1 LEU 250 HA -0.33 0.21 0.58 -0.75 4.35 4.06 1f0xA1 LEU 250 HB2 -0.58 0.02 0.17 -0.04 1.64 1.21 1f0xA1 LEU 250 HB3 -2.11 0.02 -0.05 -0.04 1.64 -0.55 1f0xA1 LEU 250 HG -0.32 0.13 -0.18 -0.04 1.64 1.23 1f0xA1 LEU 250 HD13 -0.36 -0.04 -0.18 -0.04 0.93 0.31 1f0xA1 LEU 250 HD23 -0.27 0.06 -0.09 -0.04 0.89 0.54 1f0xA1 PHE 251 H 0.15 0.32 -0.06 -0.55 8.34 8.19 1f0xA1 PHE 251 HA 0.08 0.29 1.09 -0.75 4.62 5.33 1f0xA1 PHE 251 HB2 0.19 0.09 -0.29 -0.04 3.15 3.09 1f0xA1 PHE 251 HB3 -0.08 -0.12 0.03 -0.04 3.06 2.86 1f0xA1 PHE 251 HD2 0.02 -0.03 0.06 -0.04 7.28 7.29 1f0xA1 PHE 251 HE2 0.06 0.06 0.05 -0.04 7.38 7.51 1f0xA1 PHE 251 HZ 0.03 -0.02 0.03 -0.04 7.32 7.32 1f0xA1 GLU 252 H 0.23 -0.10 0.02 -0.55 8.60 8.20 1f0xA1 GLU 252 HA -0.21 0.41 1.10 -0.75 4.29 4.84 1f0xA1 GLU 252 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 1f0xA1 GLU 252 HB3 -0.58 -0.04 0.04 -0.04 1.99 1.36 1f0xA1 GLU 252 HG2 -0.29 0.06 -0.04 -0.04 2.34 2.03 1f0xA1 GLU 252 HG3 -0.92 0.07 -0.31 -0.04 2.34 1.14 1f0xA1 SER 253 H -0.09 0.11 0.08 -0.55 8.46 8.02 1f0xA1 SER 253 HA -0.12 0.09 0.30 -0.75 4.49 4.01 1f0xA1 SER 253 HB2 0.03 0.03 -0.04 -0.04 3.95 3.93 1f0xA1 SER 253 HB3 0.03 -0.03 -0.11 -0.04 3.93 3.78 1f0xA1 SER 254 H 0.09 -0.13 -0.17 -0.55 8.46 7.70 1f0xA1 SER 254 HA 0.08 0.11 0.43 -0.75 4.49 4.36 1f0xA1 SER 254 HB2 0.10 -0.20 0.15 -0.04 3.95 3.96 1f0xA1 SER 254 HB3 0.16 0.35 0.13 -0.04 3.93 4.53 1f0xA1 GLY 255 H 0.12 0.54 0.32 -0.55 8.43 8.87 1f0xA1 GLY 255 HA2 0.14 0.01 0.13 -0.51 4.01 3.79 1f0xA1 GLY 255 HA3 0.12 0.13 0.42 -0.51 4.01 4.16 1f0xA1 CYS 256 H 0.18 0.31 -0.39 -0.55 8.50 8.05 1f0xA1 CYS 256 HA 0.27 0.19 0.17 -0.75 4.58 4.45 1f0xA1 CYS 256 HB2 -0.10 -0.03 -0.02 -0.04 2.97 2.78 1f0xA1 CYS 256 HB3 -0.01 0.29 0.03 -0.04 2.97 3.25 1f0xA1 ALA 257 H 0.12 0.43 -0.18 -0.55 8.40 8.22 1f0xA1 ALA 257 HA 0.04 -0.08 0.20 -0.75 4.34 3.76 1f0xA1 ALA 257 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1f0xA1 GLY 258 H 0.00 -0.03 -0.24 -0.55 8.43 7.62 1f0xA1 GLY 258 HA2 -0.01 -0.07 0.34 -0.51 4.01 3.76 1f0xA1 GLY 258 HA3 -0.03 0.17 0.65 -0.51 4.01 4.29 1f0xA1 LYS 259 H -0.08 0.53 -0.31 -0.55 8.42 8.01 1f0xA1 LYS 259 HA -0.07 0.17 0.46 -0.75 4.32 4.13 1f0xA1 LYS 259 HB2 -0.12 0.21 0.12 -0.04 1.87 2.03 1f0xA1 LYS 259 HB3 -0.11 -0.08 -0.00 -0.04 1.79 1.56 1f0xA1 LYS 259 HG2 -0.12 -0.03 0.08 -0.04 1.46 1.35 1f0xA1 LYS 259 HG3 -0.10 0.01 0.06 -0.04 1.46 1.39 1f0xA1 LYS 259 HD2 -0.21 -0.02 -0.27 -0.04 1.69 1.15 1f0xA1 LYS 259 HD3 -0.39 0.21 0.01 -0.04 1.68 1.47 1f0xA1 LYS 259 HE2 -0.74 -0.10 0.01 -0.04 2.99 2.12 1f0xA1 LYS 259 HE3 -1.03 -0.09 -0.01 -0.04 2.99 1.82 1f0xA1 LEU 260 H -0.04 0.01 -0.29 -0.55 8.37 7.50 1f0xA1 LEU 260 HA 0.04 0.23 0.69 -0.75 4.35 4.56 1f0xA1 LEU 260 HB2 -0.08 -0.15 -0.19 -0.04 1.64 1.18 1f0xA1 LEU 260 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 1f0xA1 LEU 260 HG -0.21 0.03 -0.34 -0.04 1.64 1.08 1f0xA1 LEU 260 HD13 -0.75 -0.02 -0.30 -0.04 0.93 -0.19 1f0xA1 LEU 260 HD23 -0.02 0.05 0.02 -0.04 0.89 0.90 1f0xA1 ALA 261 H 0.21 0.66 0.21 -0.55 8.40 8.93 1f0xA1 ALA 261 HA 0.06 0.16 0.77 -0.75 4.34 4.58 1f0xA1 ALA 261 HB3 0.19 -0.02 0.06 -0.04 1.41 1.60 1f0xA1 VAL 262 H 0.07 0.21 -0.00 -0.55 8.24 7.97 1f0xA1 VAL 262 HA 0.31 0.10 0.78 -0.75 4.13 4.56 1f0xA1 VAL 262 HB 0.07 -0.02 0.06 -0.04 2.12 2.20 1f0xA1 VAL 262 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 1f0xA1 VAL 262 HG23 0.05 0.03 -0.12 -0.04 0.95 0.86 1f0xA1 PHE 263 H 0.52 0.54 0.44 -0.55 8.34 9.29 1f0xA1 PHE 263 HA 0.11 0.09 0.67 -0.75 4.62 4.74 1f0xA1 PHE 263 HB2 0.08 0.07 -0.04 -0.04 3.15 3.21 1f0xA1 PHE 263 HB3 0.08 -0.06 -0.06 -0.04 3.06 2.98 1f0xA1 PHE 263 HD2 0.09 0.03 -0.03 -0.04 7.28 7.33 1f0xA1 PHE 263 HE2 0.21 0.06 -0.03 -0.04 7.38 7.57 1f0xA1 PHE 263 HZ 0.41 0.00 -0.18 -0.04 7.32 7.51 1f0xA1 ALA 264 H 0.25 0.42 0.28 -0.55 8.40 8.80 1f0xA1 ALA 264 HA 0.14 0.33 0.62 -0.75 4.34 4.68 1f0xA1 ALA 264 HB3 0.22 -0.00 -0.11 -0.04 1.41 1.49 1f0xA1 VAL 265 H -0.03 0.53 0.31 -0.55 8.24 8.49 1f0xA1 VAL 265 HA 0.04 0.17 0.93 -0.75 4.13 4.53 1f0xA1 VAL 265 HB -0.02 0.11 -0.05 -0.04 2.12 2.13 1f0xA1 VAL 265 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 1f0xA1 VAL 265 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.76 1f0xA1 ARG 266 H 0.00 0.73 0.30 -0.55 8.46 8.94 1f0xA1 ARG 266 HA -0.04 0.27 1.02 -0.75 4.34 4.84 1f0xA1 ARG 266 HB2 -0.01 -0.06 -0.00 -0.04 1.90 1.78 1f0xA1 ARG 266 HB3 -0.01 0.01 0.19 -0.04 1.80 1.95 1f0xA1 ARG 266 HG2 -0.02 -0.05 -0.19 -0.04 1.67 1.37 1f0xA1 ARG 266 HG3 -0.02 0.00 -0.04 -0.04 1.67 1.56 1f0xA1 ARG 266 HD2 -0.04 -0.05 -0.08 -0.04 3.22 3.01 1f0xA1 ARG 266 HD3 -0.04 0.14 0.02 -0.04 3.22 3.31 1f0xA1 LEU 267 H -0.06 0.56 0.34 -0.55 8.37 8.66 1f0xA1 LEU 267 HA -0.05 0.26 1.16 -0.75 4.35 4.96 1f0xA1 LEU 267 HB2 -0.13 -0.08 -0.01 -0.04 1.64 1.38 1f0xA1 LEU 267 HB3 -0.25 0.15 0.06 -0.04 1.64 1.56 1f0xA1 LEU 267 HG -0.11 -0.10 -0.43 -0.04 1.64 0.95 1f0xA1 LEU 267 HD13 -0.36 -0.03 -0.13 -0.04 0.93 0.38 1f0xA1 LEU 267 HD23 -0.19 0.04 -0.10 -0.04 0.89 0.60 1f0xA1 ASP 268 H -0.01 0.55 0.33 -0.55 8.40 8.71 1f0xA1 ASP 268 HA -0.16 0.15 0.81 -0.75 4.63 4.68 1f0xA1 ASP 268 HB2 -0.19 -0.04 0.05 -0.04 2.71 2.49 1f0xA1 ASP 268 HB3 -0.59 0.18 0.10 -0.04 2.70 2.35 1f0xA1 THR 269 H -0.32 0.64 0.29 -0.55 8.28 8.33 1f0xA1 THR 269 HA -0.13 0.04 0.75 -0.75 4.39 4.30 1f0xA1 THR 269 HB -0.05 0.01 0.03 -0.04 4.32 4.27 1f0xA1 THR 269 HG23 -0.06 -0.03 -0.30 -0.04 1.22 0.78 1f0xA1 PHE 270 H 0.02 0.56 0.26 -0.55 8.34 8.62 1f0xA1 PHE 270 HA -0.07 0.13 0.93 -0.75 4.62 4.86 1f0xA1 PHE 270 HB2 -0.05 0.03 -0.13 -0.04 3.15 2.95 1f0xA1 PHE 270 HB3 -0.07 0.01 -0.04 -0.04 3.06 2.92 1f0xA1 PHE 270 HD2 -0.10 0.02 -0.24 -0.04 7.28 6.92 1f0xA1 PHE 270 HE2 -0.29 -0.04 -0.10 -0.04 7.38 6.91 1f0xA1 PHE 270 HZ -0.68 -0.07 -0.08 -0.04 7.32 6.45 1f0xA1 GLU 271 H 0.08 0.08 0.12 -0.55 8.60 8.33 1f0xA1 GLU 271 HA 0.01 0.18 0.51 -0.75 4.29 4.24 1f0xA1 GLU 271 HB2 0.04 -0.09 0.18 -0.04 2.09 2.17 1f0xA1 GLU 271 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 1f0xA1 GLU 271 HG2 0.01 0.11 0.10 -0.04 2.34 2.51 1f0xA1 GLU 271 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1f0xA1 ALA 272 H 0.01 0.86 0.35 -0.55 8.40 9.08 1f0xA1 ALA 272 HA 0.02 -0.04 0.19 -0.75 4.34 3.75 1f0xA1 ALA 272 HB3 -0.00 -0.00 -0.17 -0.04 1.41 1.19 1f0xA1 GLU 273 H -0.00 0.09 0.07 -0.55 8.60 8.21 1f0xA1 GLU 273 HA 0.01 0.06 0.56 -0.75 4.29 4.17 1f0xA1 GLU 273 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1f0xA1 GLU 273 HB3 -0.00 -0.13 -0.14 -0.04 1.99 1.68 1f0xA1 GLU 273 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.34 1f0xA1 GLU 273 HG3 -0.02 -0.03 -0.08 -0.04 2.34 2.16 1f0xA1 LYS 274 H 0.01 0.14 0.13 -0.55 8.42 8.14 1f0xA1 LYS 274 HA 0.00 0.14 0.32 -0.75 4.32 4.03 1f0xA1 LYS 274 HB2 0.01 -0.24 0.23 -0.04 1.87 1.83 1f0xA1 LYS 274 HB3 0.01 0.07 0.11 -0.04 1.79 1.93 1f0xA1 LYS 274 HG2 0.01 0.05 0.13 -0.04 1.46 1.61 1f0xA1 LYS 274 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 1f0xA1 LYS 274 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1f0xA1 LYS 274 HD3 0.00 0.06 0.04 -0.04 1.68 1.75 1f0xA1 LYS 274 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1f0xA1 LYS 274 HE3 0.00 0.05 0.04 -0.04 2.99 3.04 1f0xA1 ASN 275 H 0.01 -0.25 0.07 -0.55 8.53 7.82 1f0xA1 ASN 275 HA 0.00 0.27 0.97 -0.75 4.76 5.25 1f0xA1 ASN 275 HB2 0.01 -0.09 0.15 -0.04 2.88 2.92 1f0xA1 ASN 275 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 1f0xA1 ASN 275 HD21 0.01 0.05 -0.07 -0.04 7.03 6.97 1f0xA1 ASN 275 HD22 0.01 -0.09 -0.06 -0.04 7.74 7.56 1f0xA1 GLN 276 H -0.01 0.23 0.04 -0.55 8.47 8.19 1f0xA1 GLN 276 HA 0.01 0.17 0.70 -0.75 4.36 4.49 1f0xA1 GLN 276 HB2 -0.03 -0.00 0.05 -0.04 2.15 2.13 1f0xA1 GLN 276 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1f0xA1 GLN 276 HG2 -0.01 -0.08 -0.14 -0.04 2.40 2.13 1f0xA1 GLN 276 HG3 -0.01 0.08 -0.10 -0.04 2.39 2.31 1f0xA1 GLN 276 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.83 1f0xA1 GLN 276 HE22 -0.03 0.11 -0.02 -0.04 7.69 7.71 1f0xA1 GLN 277 H 0.01 0.57 0.31 -0.55 8.47 8.82 1f0xA1 GLN 277 HA -0.09 0.14 0.81 -0.75 4.36 4.46 1f0xA1 GLN 277 HB2 -0.06 -0.07 0.03 -0.04 2.15 2.00 1f0xA1 GLN 277 HB3 -0.43 0.04 -0.07 -0.04 2.02 1.52 1f0xA1 GLN 277 HG2 -0.05 0.19 -0.19 -0.04 2.40 2.30 1f0xA1 GLN 277 HG3 -0.02 -0.02 -0.14 -0.04 2.39 2.16 1f0xA1 GLN 277 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1f0xA1 GLN 277 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.57 1f0xA1 VAL 278 H -0.11 0.18 0.14 -0.55 8.24 7.90 1f0xA1 VAL 278 HA 0.06 0.24 0.85 -0.75 4.13 4.52 1f0xA1 VAL 278 HB 0.04 -0.10 0.09 -0.04 2.12 2.11 1f0xA1 VAL 278 HG13 0.12 -0.00 -0.27 -0.04 0.97 0.78 1f0xA1 VAL 278 HG23 0.15 0.02 -0.15 -0.04 0.95 0.93 1f0xA1 PHE 279 H 0.19 0.87 0.32 -0.55 8.34 9.17 1f0xA1 PHE 279 HA 0.06 0.20 1.05 -0.75 4.62 5.18 1f0xA1 PHE 279 HB2 0.02 0.03 0.26 -0.04 3.15 3.42 1f0xA1 PHE 279 HB3 0.05 0.02 -0.02 -0.04 3.06 3.06 1f0xA1 PHE 279 HD2 0.25 0.08 -0.09 -0.04 7.28 7.48 1f0xA1 PHE 279 HE2 0.19 -0.04 -0.05 -0.04 7.38 7.45 1f0xA1 PHE 279 HZ 0.12 0.07 -0.00 -0.04 7.32 7.47 1f0xA1 TYR 280 H -0.28 0.48 0.22 -0.55 8.29 8.17 1f0xA1 TYR 280 HA -0.27 0.12 0.79 -0.75 4.56 4.45 1f0xA1 TYR 280 HB2 -1.00 -0.08 0.01 -0.04 3.06 1.95 1f0xA1 TYR 280 HB3 -2.45 -0.05 0.14 -0.04 2.98 0.58 1f0xA1 TYR 280 HD2 -0.42 -0.03 -0.29 -0.04 7.15 6.37 1f0xA1 TYR 280 HE2 -0.32 0.04 -0.12 -0.04 6.85 6.40 1f0xA1 ILE 281 H -0.18 0.64 0.42 -0.55 8.25 8.59 1f0xA1 ILE 281 HA 0.18 0.23 0.97 -0.75 4.18 4.81 1f0xA1 ILE 281 HB 0.03 -0.00 0.24 -0.04 1.89 2.12 1f0xA1 ILE 281 HG12 0.11 0.02 -0.14 -0.04 1.49 1.44 1f0xA1 ILE 281 HG13 0.09 -0.05 -0.29 -0.04 1.21 0.92 1f0xA1 ILE 281 HG23 0.22 -0.00 -0.16 -0.04 0.93 0.95 1f0xA1 ILE 281 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1f0xA1 GLY 282 H 0.08 0.75 0.47 -0.55 8.43 9.18 1f0xA1 GLY 282 HA2 0.24 0.35 1.13 -0.51 4.01 5.23 1f0xA1 GLY 282 HA3 0.17 0.02 0.34 -0.51 4.01 4.03 1f0xA1 THR 283 H 0.23 0.70 0.36 -0.55 8.28 9.02 1f0xA1 THR 283 HA -0.22 0.13 0.62 -0.75 4.39 4.17 1f0xA1 THR 283 HB 0.18 0.15 -0.12 -0.04 4.32 4.48 1f0xA1 THR 283 HG23 0.25 0.01 -0.22 -0.04 1.22 1.21 1f0xA1 ASN 284 H 0.19 0.18 0.21 -0.55 8.53 8.56 1f0xA1 ASN 284 HA 0.23 0.07 1.01 -0.75 4.76 5.31 1f0xA1 ASN 284 HB2 0.15 0.03 0.15 -0.04 2.88 3.16 1f0xA1 ASN 284 HB3 0.11 0.04 0.22 -0.04 2.79 3.12 1f0xA1 ASN 284 HD21 0.05 0.66 0.19 -0.04 7.03 7.88 1f0xA1 ASN 284 HD22 0.22 -0.07 0.05 -0.04 7.74 7.90 1f0xA1 GLN 285 H 0.18 -0.00 0.05 -0.55 8.47 8.15 1f0xA1 GLN 285 HA 0.10 0.37 0.99 -0.75 4.36 5.06 1f0xA1 GLN 285 HB2 0.10 -0.11 0.22 -0.04 2.15 2.31 1f0xA1 GLN 285 HB3 0.07 0.02 0.08 -0.04 2.02 2.16 1f0xA1 GLN 285 HG2 0.08 0.15 -0.08 -0.04 2.40 2.51 1f0xA1 GLN 285 HG3 0.09 -0.10 0.00 -0.04 2.39 2.34 1f0xA1 GLN 285 HE21 0.03 0.07 0.04 -0.04 6.97 7.07 1f0xA1 GLN 285 HE22 0.05 0.04 0.02 -0.04 7.69 7.76 1f0xA1 PRO 286 HA 0.02 0.05 0.30 -0.51 4.44 4.30 1f0xA1 PRO 286 HB2 -0.27 0.07 0.04 -0.04 2.28 2.07 1f0xA1 PRO 286 HB3 -0.98 0.00 0.07 -0.04 2.02 1.08 1f0xA1 PRO 286 HG2 -0.25 0.13 0.07 -0.04 2.03 1.93 1f0xA1 PRO 286 HG3 -0.84 0.06 0.04 -0.04 2.03 1.24 1f0xA1 PRO 286 HD2 -0.02 0.09 0.21 -0.04 3.68 3.93 1f0xA1 PRO 286 HD3 0.02 0.34 0.27 -0.04 3.65 4.25 1f0xA1 GLU 287 H 0.08 0.13 -0.30 -0.55 8.60 7.96 1f0xA1 GLU 287 HA 0.24 0.14 0.38 -0.75 4.29 4.29 1f0xA1 GLU 287 HB2 0.09 -0.02 0.00 -0.04 2.09 2.12 1f0xA1 GLU 287 HB3 0.11 0.08 0.04 -0.04 1.99 2.18 1f0xA1 GLU 287 HG2 0.05 0.06 0.02 -0.04 2.34 2.44 1f0xA1 GLU 287 HG3 0.07 0.09 0.04 -0.04 2.34 2.49 1f0xA1 VAL 288 H 0.15 0.33 -0.18 -0.55 8.24 7.99 1f0xA1 VAL 288 HA 0.22 0.10 0.48 -0.75 4.13 4.18 1f0xA1 VAL 288 HB 0.08 -0.05 0.12 -0.04 2.12 2.24 1f0xA1 VAL 288 HG13 0.17 0.09 0.13 -0.04 0.97 1.32 1f0xA1 VAL 288 HG23 0.24 0.00 -0.17 -0.04 0.95 0.98 1f0xA1 LEU 289 H 0.21 0.27 -0.19 -0.55 8.37 8.12 1f0xA1 LEU 289 HA -0.01 0.05 0.45 -0.75 4.35 4.08 1f0xA1 LEU 289 HB2 0.02 0.14 0.04 -0.04 1.64 1.80 1f0xA1 LEU 289 HB3 -0.95 -0.01 -0.07 -0.04 1.64 0.56 1f0xA1 LEU 289 HG 0.13 -0.02 -0.13 -0.04 1.64 1.58 1f0xA1 LEU 289 HD13 -0.10 -0.00 -0.23 -0.04 0.93 0.55 1f0xA1 LEU 289 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.64 1f0xA1 THR 290 H 0.39 0.35 -0.18 -0.55 8.28 8.30 1f0xA1 THR 290 HA 0.36 0.05 0.29 -0.75 4.39 4.34 1f0xA1 THR 290 HB 0.30 0.12 0.15 -0.04 4.32 4.84 1f0xA1 THR 290 HG23 0.27 0.04 -0.06 -0.04 1.22 1.43 1f0xA1 GLU 291 H 0.19 0.36 -0.28 -0.55 8.60 8.33 1f0xA1 GLU 291 HA 0.08 0.11 0.61 -0.75 4.29 4.34 1f0xA1 GLU 291 HB2 0.16 0.02 0.07 -0.04 2.09 2.31 1f0xA1 GLU 291 HB3 0.24 0.06 0.11 -0.04 1.99 2.37 1f0xA1 GLU 291 HG2 0.30 -0.01 -0.02 -0.04 2.34 2.56 1f0xA1 GLU 291 HG3 0.17 -0.01 -0.24 -0.04 2.34 2.22 1f0xA1 ILE 292 H 0.03 0.36 -0.20 -0.55 8.25 7.88 1f0xA1 ILE 292 HA -0.20 0.01 0.41 -0.75 4.18 3.63 1f0xA1 ILE 292 HB -0.06 0.09 0.17 -0.04 1.89 2.05 1f0xA1 ILE 292 HG12 -0.17 -0.04 0.00 -0.04 1.49 1.24 1f0xA1 ILE 292 HG13 -0.08 0.27 0.11 -0.04 1.21 1.46 1f0xA1 ILE 292 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 1f0xA1 ILE 292 HD13 0.17 -0.03 -0.09 -0.04 0.88 0.89 1f0xA1 ARG 293 H 0.03 0.55 -0.11 -0.55 8.46 8.37 1f0xA1 ARG 293 HA -0.13 -0.05 0.31 -0.75 4.34 3.71 1f0xA1 ARG 293 HB2 0.20 -0.11 -0.01 -0.04 1.90 1.95 1f0xA1 ARG 293 HB3 0.05 0.11 0.09 -0.04 1.80 2.00 1f0xA1 ARG 293 HG2 -0.28 0.07 -0.37 -0.04 1.67 1.05 1f0xA1 ARG 293 HG3 -0.23 -0.07 -0.03 -0.04 1.67 1.30 1f0xA1 ARG 293 HD2 -0.57 -0.02 -0.08 -0.04 3.22 2.52 1f0xA1 ARG 293 HD3 -0.83 -0.06 -0.04 -0.04 3.22 2.25 1f0xA1 ARG 294 H -0.06 0.47 -0.19 -0.55 8.46 8.14 1f0xA1 ARG 294 HA -0.16 0.09 0.41 -0.75 4.34 3.93 1f0xA1 ARG 294 HB2 -0.01 0.01 0.20 -0.04 1.90 2.05 1f0xA1 ARG 294 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.64 1f0xA1 ARG 294 HG2 -0.09 0.04 0.07 -0.04 1.67 1.64 1f0xA1 ARG 294 HG3 -0.03 0.10 0.09 -0.04 1.67 1.79 1f0xA1 ARG 294 HD2 0.06 -0.02 -0.03 -0.04 3.22 3.19 1f0xA1 ARG 294 HD3 0.02 -0.10 -0.02 -0.04 3.22 3.09 1f0xA1 HIS 295 H -0.14 0.71 -0.18 -0.55 8.41 8.25 1f0xA1 HIS 295 HA -0.25 0.03 0.49 -0.75 4.63 4.15 1f0xA1 HIS 295 HB2 -0.23 -0.02 0.10 -0.04 3.26 3.07 1f0xA1 HIS 295 HB3 -0.88 0.07 0.18 -0.04 3.20 2.52 1f0xA1 HIS 295 HD2 -1.92 -0.02 -0.22 -0.04 6.97 4.77 1f0xA1 HIS 295 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 1f0xA1 ILE 296 H -0.58 0.70 0.01 -0.55 8.25 7.83 1f0xA1 ILE 296 HA -1.12 -0.09 0.40 -0.75 4.18 2.62 1f0xA1 ILE 296 HB -0.50 0.14 0.15 -0.04 1.89 1.65 1f0xA1 ILE 296 HG12 -2.47 -0.08 0.02 -0.04 1.49 -1.08 1f0xA1 ILE 296 HG13 -1.15 0.05 0.07 -0.04 1.21 0.13 1f0xA1 ILE 296 HG23 -0.39 -0.00 -0.17 -0.04 0.93 0.32 1f0xA1 ILE 296 HD13 -0.42 -0.03 -0.06 -0.04 0.88 0.33 1f0xA1 LEU 297 H -0.31 0.66 -0.09 -0.55 8.37 8.08 1f0xA1 LEU 297 HA -0.19 -0.03 0.30 -0.75 4.35 3.68 1f0xA1 LEU 297 HB2 -0.22 0.18 0.18 -0.04 1.64 1.74 1f0xA1 LEU 297 HB3 -0.18 0.07 0.01 -0.04 1.64 1.50 1f0xA1 LEU 297 HG -0.18 0.13 0.05 -0.04 1.64 1.60 1f0xA1 LEU 297 HD13 -0.15 -0.06 -0.06 -0.04 0.93 0.62 1f0xA1 LEU 297 HD23 -0.24 0.01 0.03 -0.04 0.89 0.65 1f0xA1 ALA 298 H -0.26 0.33 -0.27 -0.55 8.40 7.66 1f0xA1 ALA 298 HA -0.14 0.13 0.72 -0.75 4.34 4.30 1f0xA1 ALA 298 HB3 -0.15 -0.03 0.13 -0.04 1.41 1.31 1f0xA1 ASN 299 H -0.40 0.69 0.03 -0.55 8.53 8.31 1f0xA1 ASN 299 HA -0.17 0.27 1.21 -0.75 4.76 5.31 1f0xA1 ASN 299 HB2 -0.98 0.01 -0.00 -0.04 2.88 1.87 1f0xA1 ASN 299 HB3 -0.27 -0.12 0.05 -0.04 2.79 2.41 1f0xA1 ASN 299 HD21 -0.14 -0.05 -0.01 -0.04 7.03 6.80 1f0xA1 ASN 299 HD22 -1.30 -0.03 0.05 -0.04 7.74 6.42 1f0xA1 PHE 300 H -0.11 0.65 0.15 -0.55 8.34 8.47 1f0xA1 PHE 300 HA -0.19 -0.04 0.46 -0.75 4.62 4.10 1f0xA1 PHE 300 HB2 -0.20 0.24 0.08 -0.04 3.15 3.23 1f0xA1 PHE 300 HB3 -0.13 -0.07 -0.08 -0.04 3.06 2.75 1f0xA1 PHE 300 HD2 -0.25 0.12 -0.09 -0.04 7.28 7.02 1f0xA1 PHE 300 HE2 -0.31 -0.04 -0.08 -0.04 7.38 6.92 1f0xA1 PHE 300 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1f0xA1 GLU 301 H -0.12 -0.01 0.18 -0.55 8.60 8.11 1f0xA1 GLU 301 HA -0.04 0.23 0.65 -0.75 4.29 4.37 1f0xA1 GLU 301 HB2 -0.08 -0.12 0.11 -0.04 2.09 1.96 1f0xA1 GLU 301 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 1f0xA1 GLU 301 HG2 -0.05 0.09 0.02 -0.04 2.34 2.36 1f0xA1 GLU 301 HG3 -0.08 0.04 0.04 -0.04 2.34 2.30 1f0xA1 ASN 302 H -0.04 -0.05 0.02 -0.55 8.53 7.91 1f0xA1 ASN 302 HA 0.01 0.18 0.78 -0.75 4.76 4.97 1f0xA1 ASN 302 HB2 0.00 -0.06 0.14 -0.04 2.88 2.92 1f0xA1 ASN 302 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 1f0xA1 ASN 302 HD21 -0.06 0.05 -0.08 -0.04 7.03 6.90 1f0xA1 ASN 302 HD22 -0.10 -0.05 0.01 -0.04 7.74 7.56 1f0xA1 LEU 303 H 0.02 0.13 0.07 -0.55 8.37 8.05 1f0xA1 LEU 303 HA 0.01 0.16 0.37 -0.75 4.35 4.14 1f0xA1 LEU 303 HB2 -0.00 -0.11 0.02 -0.04 1.64 1.51 1f0xA1 LEU 303 HB3 -0.01 0.10 -0.05 -0.04 1.64 1.63 1f0xA1 LEU 303 HG -0.01 -0.02 -0.06 -0.04 1.64 1.50 1f0xA1 LEU 303 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1f0xA1 LEU 303 HD23 -0.06 0.04 -0.12 -0.04 0.89 0.70 1f0xA1 PRO 304 HA 0.07 -0.01 0.56 -0.51 4.44 4.55 1f0xA1 PRO 304 HB2 0.05 0.06 0.01 -0.04 2.28 2.36 1f0xA1 PRO 304 HB3 0.06 -0.02 0.03 -0.04 2.02 2.05 1f0xA1 PRO 304 HG2 -0.01 -0.00 -0.11 -0.04 2.03 1.87 1f0xA1 PRO 304 HG3 -0.05 0.02 -0.03 -0.04 2.03 1.94 1f0xA1 PRO 304 HD2 -0.06 0.15 0.10 -0.04 3.68 3.83 1f0xA1 PRO 304 HD3 -0.05 0.15 0.09 -0.04 3.65 3.80 1f0xA1 VAL 305 H 0.05 0.54 0.33 -0.55 8.24 8.61 1f0xA1 VAL 305 HA -0.01 0.07 0.57 -0.75 4.13 4.01 1f0xA1 VAL 305 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1f0xA1 VAL 305 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1f0xA1 VAL 305 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1f0xA1 ALA 306 H 0.07 0.36 0.30 -0.55 8.40 8.59 1f0xA1 ALA 306 HA 0.11 0.31 0.81 -0.75 4.34 4.81 1f0xA1 ALA 306 HB3 0.19 -0.03 -0.04 -0.04 1.41 1.49 1f0xA1 GLY 307 H 0.17 0.24 0.07 -0.55 8.43 8.36 1f0xA1 GLY 307 HA2 0.11 0.30 0.69 -0.51 4.01 4.60 1f0xA1 GLY 307 HA3 0.09 0.01 0.41 -0.51 4.01 4.01 1f0xA1 GLU 308 H 0.07 0.51 0.26 -0.55 8.60 8.89 1f0xA1 GLU 308 HA 0.14 0.17 1.08 -0.75 4.29 4.93 1f0xA1 GLU 308 HB2 -0.22 -0.02 0.20 -0.04 2.09 2.00 1f0xA1 GLU 308 HB3 -0.00 0.11 0.08 -0.04 1.99 2.14 1f0xA1 GLU 308 HG2 0.33 -0.15 -0.00 -0.04 2.34 2.48 1f0xA1 GLU 308 HG3 0.34 0.01 0.02 -0.04 2.34 2.66 1f0xA1 TYR 309 H 0.21 0.63 0.46 -0.55 8.29 9.03 1f0xA1 TYR 309 HA 0.01 0.36 1.04 -0.75 4.56 5.22 1f0xA1 TYR 309 HB2 0.09 -0.03 -0.01 -0.04 3.06 3.07 1f0xA1 TYR 309 HB3 0.24 -0.05 0.06 -0.04 2.98 3.18 1f0xA1 TYR 309 HD2 0.23 -0.03 -0.21 -0.04 7.15 7.11 1f0xA1 TYR 309 HE2 0.61 -0.07 -0.19 -0.04 6.85 7.16 1f0xA1 MET 310 H -0.50 0.70 0.37 -0.55 8.47 8.50 1f0xA1 MET 310 HA -0.17 0.13 0.95 -0.75 4.52 4.68 1f0xA1 MET 310 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.08 1f0xA1 MET 310 HB3 0.00 0.08 -0.08 -0.04 2.03 1.99 1f0xA1 MET 310 HG2 -0.04 0.03 0.11 -0.04 2.63 2.68 1f0xA1 MET 310 HG3 -0.07 -0.08 -0.17 -0.04 2.56 2.20 1f0xA1 MET 310 HE3 -0.36 0.04 -0.19 -0.04 2.10 1.55 1f0xA1 HIS 311 H 0.04 0.56 0.39 -0.55 8.41 8.85 1f0xA1 HIS 311 HA -0.01 0.26 0.98 -0.75 4.63 5.10 1f0xA1 HIS 311 HB2 0.58 0.01 0.19 -0.04 3.26 4.00 1f0xA1 HIS 311 HB3 0.24 -0.12 0.32 -0.04 3.20 3.60 1f0xA1 HIS 311 HD2 0.29 -0.01 0.04 -0.04 6.97 7.24 1f0xA1 HIS 311 HE1 0.07 0.06 0.12 -0.04 7.75 7.96 1f0xA1 ARG 312 H -0.84 0.62 0.43 -0.55 8.46 8.12 1f0xA1 ARG 312 HA -0.19 0.08 0.37 -0.75 4.34 3.85 1f0xA1 ARG 312 HB2 -0.34 0.24 0.25 -0.04 1.90 2.02 1f0xA1 ARG 312 HB3 -0.43 -0.09 0.29 -0.04 1.80 1.53 1f0xA1 ARG 312 HG2 -0.04 -0.08 -0.48 -0.04 1.67 1.04 1f0xA1 ARG 312 HG3 -0.13 0.04 -0.01 -0.04 1.67 1.53 1f0xA1 ARG 312 HD2 -0.08 -0.08 0.01 -0.04 3.22 3.03 1f0xA1 ARG 312 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1f0xA1 ASP 313 H 0.32 0.13 0.02 -0.55 8.40 8.32 1f0xA1 ASP 313 HA 0.08 0.10 0.45 -0.75 4.63 4.50 1f0xA1 ASP 313 HB2 0.15 0.04 0.17 -0.04 2.71 3.03 1f0xA1 ASP 313 HB3 0.07 0.03 0.07 -0.04 2.70 2.82 1f0xA1 ILE 314 H 0.17 0.09 -0.11 -0.55 8.25 7.85 1f0xA1 ILE 314 HA -0.05 0.04 0.41 -0.75 4.18 3.83 1f0xA1 ILE 314 HB 0.11 -0.21 0.15 -0.04 1.89 1.89 1f0xA1 ILE 314 HG12 -0.06 -0.03 0.01 -0.04 1.49 1.36 1f0xA1 ILE 314 HG13 -0.08 -0.03 -0.14 -0.04 1.21 0.93 1f0xA1 ILE 314 HG23 0.08 0.13 -0.02 -0.04 0.93 1.08 1f0xA1 ILE 314 HD13 -0.28 0.03 0.06 -0.04 0.88 0.66 1f0xA1 TYR 315 H 0.14 0.26 -0.38 -0.55 8.29 7.76 1f0xA1 TYR 315 HA -0.05 0.02 0.32 -0.75 4.56 4.09 1f0xA1 TYR 315 HB2 -0.06 -0.01 -0.08 -0.04 3.06 2.87 1f0xA1 TYR 315 HB3 -0.03 0.20 0.26 -0.04 2.98 3.37 1f0xA1 TYR 315 HD2 0.15 0.01 -0.30 -0.04 7.15 6.98 1f0xA1 TYR 315 HE2 0.20 -0.05 -0.11 -0.04 6.85 6.85 1f0xA1 ASP 316 H 0.22 0.64 0.04 -0.55 8.40 8.75 1f0xA1 ASP 316 HA 0.25 -0.01 0.35 -0.75 4.63 4.47 1f0xA1 ASP 316 HB2 0.06 0.04 0.13 -0.04 2.71 2.90 1f0xA1 ASP 316 HB3 0.09 -0.02 -0.02 -0.04 2.70 2.71 1f0xA1 ILE 317 H -0.01 0.44 -0.11 -0.55 8.25 8.02 1f0xA1 ILE 317 HA 0.02 0.08 0.41 -0.75 4.18 3.94 1f0xA1 ILE 317 HB -0.12 0.00 0.06 -0.04 1.89 1.80 1f0xA1 ILE 317 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.40 1f0xA1 ILE 317 HG13 -0.21 0.02 0.01 -0.04 1.21 0.99 1f0xA1 ILE 317 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.60 1f0xA1 ILE 317 HD13 -0.80 -0.03 -0.08 -0.04 0.88 -0.08 1f0xA1 ALA 318 H -0.09 0.46 -0.28 -0.55 8.40 7.95 1f0xA1 ALA 318 HA -0.10 -0.08 0.38 -0.75 4.34 3.80 1f0xA1 ALA 318 HB3 -0.38 0.01 0.05 -0.04 1.41 1.05 1f0xA1 GLU 319 H 0.02 0.30 -0.42 -0.55 8.60 7.96 1f0xA1 GLU 319 HA 0.08 0.01 0.20 -0.75 4.29 3.82 1f0xA1 GLU 319 HB2 0.06 0.10 0.15 -0.04 2.09 2.37 1f0xA1 GLU 319 HB3 0.08 0.18 0.22 -0.04 1.99 2.43 1f0xA1 GLU 319 HG2 0.04 -0.05 -0.31 -0.04 2.34 1.98 1f0xA1 GLU 319 HG3 -0.04 0.00 38.83 -0.04 2.34 41.09 1f0xA1 LEU 377 HA -0.01 -0.10 0.02 -0.75 4.35 3.51 1f0xA1 LEU 377 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.58 1f0xA1 LEU 377 HB3 -0.04 0.03 0.13 -0.04 1.64 1.72 1f0xA1 LEU 377 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 1f0xA1 LEU 377 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.83 1f0xA1 LEU 377 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 1f0xA1 PRO 378 HA -0.05 0.07 0.39 -0.51 4.44 4.35 1f0xA1 PRO 378 HB2 -0.07 -0.18 0.09 -0.04 2.28 2.08 1f0xA1 PRO 378 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1f0xA1 PRO 378 HG2 -0.05 0.13 -0.01 -0.04 2.03 2.06 1f0xA1 PRO 378 HG3 -0.03 0.04 -0.11 -0.04 2.03 1.89 1f0xA1 PRO 378 HD2 -0.05 0.44 -1.58 -0.04 3.68 2.45 1f0xA1 PRO 378 HD3 -0.03 0.11 -0.32 -0.04 3.65 3.37 1f0xA1 PRO 379 HA -0.03 0.09 0.37 -0.51 4.44 4.36 1f0xA1 PRO 379 HB2 -0.07 0.06 0.00 -0.04 2.28 2.23 1f0xA1 PRO 379 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 1f0xA1 PRO 379 HG2 -0.09 -0.04 0.07 -0.04 2.03 1.93 1f0xA1 PRO 379 HG3 -0.05 0.11 0.06 -0.04 2.03 2.11 1f0xA1 PRO 379 HD2 -0.05 0.11 0.19 -0.04 3.68 3.88 1f0xA1 PRO 379 HD3 -0.04 0.21 0.10 -0.04 3.65 3.89 1f0xA1 ARG 380 H -0.22 0.10 -0.19 -0.55 8.46 7.60 1f0xA1 ARG 380 HA -0.19 0.13 0.51 -0.75 4.34 4.03 1f0xA1 ARG 380 HB2 -0.79 -0.04 0.01 -0.04 1.90 1.04 1f0xA1 ARG 380 HB3 -1.62 0.05 -0.03 -0.04 1.80 0.16 1f0xA1 ARG 380 HG2 -0.50 0.07 0.02 -0.04 1.67 1.21 1f0xA1 ARG 380 HG3 -0.35 -0.05 0.01 -0.04 1.67 1.25 1f0xA1 ARG 380 HD2 -0.38 -0.01 0.01 -0.04 3.22 2.80 1f0xA1 ARG 380 HD3 -0.94 -0.04 -0.02 -0.04 3.22 2.17 1f0xA1 MET 381 H -0.15 0.48 -0.09 -0.55 8.47 8.16 1f0xA1 MET 381 HA -0.23 0.04 0.50 -0.75 4.52 4.08 1f0xA1 MET 381 HB2 -0.01 0.24 0.14 -0.04 2.15 2.47 1f0xA1 MET 381 HB3 0.15 0.06 -0.05 -0.04 2.03 2.14 1f0xA1 MET 381 HG2 -0.54 -0.02 -0.05 -0.04 2.63 1.98 1f0xA1 MET 381 HG3 -0.11 -0.15 -0.03 -0.04 2.56 2.23 1f0xA1 MET 381 HE3 0.12 -0.06 -0.03 -0.04 2.10 2.08 1f0xA1 LYS 382 H 0.01 0.30 -0.16 -0.55 8.42 8.02 1f0xA1 LYS 382 HA 0.09 0.09 0.35 -0.75 4.32 4.10 1f0xA1 LYS 382 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1f0xA1 LYS 382 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 1f0xA1 LYS 382 HG2 0.06 0.10 -0.05 -0.04 1.46 1.53 1f0xA1 LYS 382 HG3 0.01 -0.02 -0.29 -0.04 1.46 1.12 1f0xA1 LYS 382 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1f0xA1 LYS 382 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 1f0xA1 LYS 382 HE2 0.01 0.10 -0.08 -0.04 2.99 2.98 1f0xA1 LYS 382 HE3 -0.01 -0.14 -0.17 -0.04 2.99 2.63 1f0xA1 ASN 383 H 0.07 0.41 -0.29 -0.55 8.53 8.17 1f0xA1 ASN 383 HA 0.02 0.04 0.37 -0.75 4.76 4.45 1f0xA1 ASN 383 HB2 0.08 0.04 0.11 -0.04 2.88 3.06 1f0xA1 ASN 383 HB3 0.38 0.11 0.12 -0.04 2.79 3.36 1f0xA1 ASN 383 HD21 -0.06 0.00 -0.02 -0.04 7.03 6.91 1f0xA1 ASN 383 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 1f0xA1 TRP 384 H 0.49 0.41 -0.24 -0.55 7.97 8.09 1f0xA1 TRP 384 HA 0.05 -0.00 0.37 -0.75 4.62 4.27 1f0xA1 TRP 384 HB2 -0.11 0.06 0.15 -0.04 3.23 3.29 1f0xA1 TRP 384 HB3 -0.30 0.02 -0.14 -0.04 3.23 2.77 1f0xA1 TRP 384 HD1 -0.01 -0.01 -0.26 -0.04 7.22 6.89 1f0xA1 TRP 384 HE1 -0.02 0.26 -0.07 -0.04 10.20 10.32 1f0xA1 TRP 384 HE3 -0.00 0.02 -0.04 -0.04 7.59 7.53 1f0xA1 TRP 384 HZ2 0.10 -0.04 -0.36 -0.04 7.44 7.09 1f0xA1 TRP 384 HZ3 -0.07 -0.04 -0.06 -0.04 7.13 6.93 1f0xA1 TRP 384 HH2 0.05 0.02 -0.10 -0.04 7.19 7.11 1f0xA1 ARG 385 H 0.13 0.60 -0.24 -0.55 8.46 8.40 1f0xA1 ARG 385 HA -0.06 0.07 0.42 -0.75 4.34 4.02 1f0xA1 ARG 385 HB2 -0.78 -0.00 0.05 -0.04 1.90 1.12 1f0xA1 ARG 385 HB3 -0.11 0.10 0.15 -0.04 1.80 1.89 1f0xA1 ARG 385 HG2 -0.42 -0.04 0.00 -0.04 1.67 1.16 1f0xA1 ARG 385 HG3 -0.37 -0.03 -0.06 -0.04 1.67 1.18 1f0xA1 ARG 385 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.04 1f0xA1 ARG 385 HD3 -0.08 0.12 -0.76 -0.04 3.22 2.45 1f0xA1 ASP 386 H -0.03 0.46 -0.23 -0.55 8.40 8.05 1f0xA1 ASP 386 HA -0.08 0.00 0.30 -0.75 4.63 4.10 1f0xA1 ASP 386 HB2 -0.08 0.09 0.13 -0.04 2.71 2.80 1f0xA1 ASP 386 HB3 -0.09 -0.08 0.01 -0.04 2.70 2.50 1f0xA1 LYS 387 H -0.27 0.40 -0.20 -0.55 8.42 7.80 1f0xA1 LYS 387 HA -0.41 0.09 0.67 -0.75 4.32 3.91 1f0xA1 LYS 387 HB2 -1.12 0.01 0.06 -0.04 1.87 0.79 1f0xA1 LYS 387 HB3 -1.69 -0.08 -0.04 -0.04 1.79 -0.06 1f0xA1 LYS 387 HG2 -0.42 -0.04 -0.03 -0.04 1.46 0.93 1f0xA1 LYS 387 HG3 -0.35 0.07 -0.03 -0.04 1.46 1.11 1f0xA1 LYS 387 HD2 -0.59 -0.02 -0.15 -0.04 1.69 0.89 1f0xA1 LYS 387 HD3 -0.76 -0.01 -0.08 -0.04 1.68 0.78 1f0xA1 LYS 387 HE2 -0.25 0.00 -0.04 -0.04 2.99 2.66 1f0xA1 LYS 387 HE3 -0.21 -0.01 -0.04 -0.04 2.99 2.68 1f0xA1 TYR 388 H -0.13 0.77 -0.10 -0.55 8.29 8.28 1f0xA1 TYR 388 HA -0.02 0.03 0.86 -0.75 4.56 4.68 1f0xA1 TYR 388 HB2 0.14 0.12 0.02 -0.04 3.06 3.30 1f0xA1 TYR 388 HB3 0.12 -0.14 -0.06 -0.04 2.98 2.86 1f0xA1 TYR 388 HD2 -0.51 -0.04 -0.14 -0.04 7.15 6.42 1f0xA1 TYR 388 HE2 -0.85 0.02 -0.11 -0.04 6.85 5.87 1f0xA1 GLU 389 H 0.07 0.10 0.17 -0.55 8.60 8.40 1f0xA1 GLU 389 HA -0.28 0.10 0.62 -0.75 4.29 3.97 1f0xA1 GLU 389 HB2 -0.13 0.07 0.15 -0.04 2.09 2.14 1f0xA1 GLU 389 HB3 -0.20 0.01 0.28 -0.04 1.99 2.03 1f0xA1 GLU 389 HG2 -0.77 -0.05 -0.01 -0.04 2.34 1.46 1f0xA1 GLU 389 HG3 -0.40 -0.07 0.16 -0.04 2.34 2.00 1f0xA1 HIS 390 H 0.17 0.51 0.18 -0.55 8.41 8.74 1f0xA1 HIS 390 HA 0.23 0.16 0.98 -0.75 4.63 5.25 1f0xA1 HIS 390 HB2 0.26 0.02 0.05 -0.04 3.26 3.55 1f0xA1 HIS 390 HB3 0.51 -0.01 -0.08 -0.04 3.20 3.57 1f0xA1 HIS 390 HD2 0.09 -0.08 -0.39 -0.04 6.97 6.55 1f0xA1 HIS 390 HE1 -1.43 0.03 -0.04 -0.04 7.75 6.26 1f0xA1 HIS 391 H 0.10 0.60 0.34 -0.55 8.41 8.91 1f0xA1 HIS 391 HA 0.15 0.34 1.21 -0.75 4.63 5.57 1f0xA1 HIS 391 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 1f0xA1 HIS 391 HB3 -0.14 -0.06 -0.04 -0.04 3.20 2.93 1f0xA1 HIS 391 HD2 0.25 -0.04 -0.71 -0.04 6.97 6.42 1f0xA1 HIS 391 HE1 -0.09 -0.02 -0.26 -0.04 7.75 7.34 1f0xA1 LEU 392 H -0.02 0.78 0.32 -0.55 8.37 8.91 1f0xA1 LEU 392 HA -0.04 0.22 0.94 -0.75 4.35 4.72 1f0xA1 LEU 392 HB2 -0.16 -0.02 -0.14 -0.04 1.64 1.28 1f0xA1 LEU 392 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.64 1f0xA1 LEU 392 HG -0.06 -0.04 -0.35 -0.04 1.64 1.15 1f0xA1 LEU 392 HD13 -0.11 0.03 -0.26 -0.04 0.93 0.55 1f0xA1 LEU 392 HD23 -0.19 0.00 -0.09 -0.04 0.89 0.56 1f0xA1 LEU 393 H -0.15 0.94 0.28 -0.55 8.37 8.90 1f0xA1 LEU 393 HA -0.31 0.13 0.80 -0.75 4.35 4.22 1f0xA1 LEU 393 HB2 -0.43 -0.10 0.27 -0.04 1.64 1.34 1f0xA1 LEU 393 HB3 -0.46 -0.04 -0.00 -0.04 1.64 1.09 1f0xA1 LEU 393 HG -0.40 0.09 -0.08 -0.04 1.64 1.20 1f0xA1 LEU 393 HD13 -0.71 0.01 -0.20 -0.04 0.93 -0.01 1f0xA1 LEU 393 HD23 -0.70 0.00 -0.12 -0.04 0.89 0.03 1f0xA1 LEU 394 H 0.01 0.71 0.28 -0.55 8.37 8.83 1f0xA1 LEU 394 HA 0.11 0.22 1.05 -0.75 4.35 4.97 1f0xA1 LEU 394 HB2 0.03 -0.02 0.02 -0.04 1.64 1.62 1f0xA1 LEU 394 HB3 0.14 0.04 0.26 -0.04 1.64 2.03 1f0xA1 LEU 394 HG 0.13 -0.03 -0.19 -0.04 1.64 1.51 1f0xA1 LEU 394 HD13 -0.00 0.04 0.02 -0.04 0.93 0.95 1f0xA1 LEU 394 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1f0xA1 LYS 395 H 0.19 0.63 0.31 -0.55 8.42 8.99 1f0xA1 LYS 395 HA 0.14 0.24 0.98 -0.75 4.32 4.93 1f0xA1 LYS 395 HB2 0.16 -0.00 0.00 -0.04 1.87 1.99 1f0xA1 LYS 395 HB3 0.05 -0.18 0.19 -0.04 1.79 1.81 1f0xA1 LYS 395 HG2 0.00 0.13 -0.15 -0.04 1.46 1.40 1f0xA1 LYS 395 HG3 -0.01 -0.03 -0.18 -0.04 1.46 1.19 1f0xA1 LYS 395 HD2 -0.12 -0.05 -0.13 -0.04 1.69 1.35 1f0xA1 LYS 395 HD3 -0.13 0.02 -0.13 -0.04 1.68 1.39 1f0xA1 LYS 395 HE2 -0.56 -0.00 -0.12 -0.04 2.99 2.27 1f0xA1 LYS 395 HE3 -0.74 -0.02 -0.10 -0.04 2.99 2.09 1f0xA1 MET 396 H 0.16 0.71 0.40 -0.55 8.47 9.19 1f0xA1 MET 396 HA 0.11 0.10 0.86 -0.75 4.52 4.84 1f0xA1 MET 396 HB2 0.32 0.00 -0.13 -0.04 2.15 2.30 1f0xA1 MET 396 HB3 0.18 -0.12 -0.26 -0.04 2.03 1.79 1f0xA1 MET 396 HG2 0.32 -0.01 -0.37 -0.04 2.63 2.53 1f0xA1 MET 396 HG3 0.27 0.04 -0.12 -0.04 2.56 2.70 1f0xA1 MET 396 HE3 0.23 0.06 -0.10 -0.04 2.10 2.25 1f0xA1 ALA 397 H 0.07 0.28 0.11 -0.55 8.40 8.32 1f0xA1 ALA 397 HA 0.03 0.24 0.51 -0.75 4.34 4.37 1f0xA1 ALA 397 HB3 0.01 0.02 -0.22 -0.04 1.41 1.18 1f0xA1 GLY 398 H 0.02 -0.13 0.04 -0.55 8.43 7.82 1f0xA1 GLY 398 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 1f0xA1 GLY 398 HA3 0.02 0.06 0.43 -0.51 4.01 4.00 1f0xA1 ASP 399 H 0.01 0.18 0.24 -0.55 8.40 8.28 1f0xA1 ASP 399 HA 0.01 0.11 0.49 -0.75 4.63 4.48 1f0xA1 ASP 399 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 1f0xA1 ASP 399 HB3 -0.03 0.01 0.05 -0.04 2.70 2.70 1f0xA1 GLY 400 H 0.02 0.35 -0.01 -0.55 8.43 8.25 1f0xA1 GLY 400 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 1f0xA1 GLY 400 HA3 0.07 0.12 0.28 -0.51 4.01 3.97 1f0xA1 VAL 401 H 0.09 0.31 -0.77 -0.55 8.24 7.32 1f0xA1 VAL 401 HA 0.37 0.04 0.32 -0.75 4.13 4.11 1f0xA1 VAL 401 HB 0.10 0.11 0.03 -0.04 2.12 2.32 1f0xA1 VAL 401 HG13 0.17 0.00 -0.17 -0.04 0.97 0.93 1f0xA1 VAL 401 HG23 0.10 0.01 -0.19 -0.04 0.95 0.83 1f0xA1 GLY 402 H 0.07 0.27 -0.06 -0.55 8.43 8.16 1f0xA1 GLY 402 HA2 0.11 0.04 0.39 -0.51 4.01 4.05 1f0xA1 GLY 402 HA3 0.05 0.06 0.30 -0.51 4.01 3.90 1f0xA1 GLU 403 H -0.05 0.43 -0.20 -0.55 8.60 8.24 1f0xA1 GLU 403 HA -0.17 0.06 0.43 -0.75 4.29 3.85 1f0xA1 GLU 403 HB2 -0.24 0.00 0.07 -0.04 2.09 1.88 1f0xA1 GLU 403 HB3 -0.48 0.09 0.11 -0.04 1.99 1.67 1f0xA1 GLU 403 HG2 -1.18 0.04 -0.02 -0.04 2.34 1.14 1f0xA1 GLU 403 HG3 -0.39 0.02 0.06 -0.04 2.34 1.99 1f0xA1 ALA 404 H -0.02 0.74 -0.07 -0.55 8.40 8.51 1f0xA1 ALA 404 HA 0.35 0.03 0.43 -0.75 4.34 4.39 1f0xA1 ALA 404 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 1f0xA1 LYS 405 H -0.03 0.60 -0.11 -0.55 8.42 8.33 1f0xA1 LYS 405 HA -0.18 -0.00 0.29 -0.75 4.32 3.67 1f0xA1 LYS 405 HB2 0.50 0.05 0.09 -0.04 1.87 2.47 1f0xA1 LYS 405 HB3 0.18 0.03 0.12 -0.04 1.79 2.08 1f0xA1 LYS 405 HG2 0.25 0.01 -0.14 -0.04 1.46 1.53 1f0xA1 LYS 405 HG3 0.50 -0.04 0.01 -0.04 1.46 1.89 1f0xA1 LYS 405 HD2 0.32 -0.02 -0.04 -0.04 1.69 1.91 1f0xA1 LYS 405 HD3 0.20 -0.00 -0.04 -0.04 1.68 1.79 1f0xA1 LYS 405 HE2 0.22 -0.02 -0.02 -0.04 2.99 3.12 1f0xA1 LYS 405 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 1f0xA1 SER 406 H 0.05 0.49 -0.27 -0.55 8.46 8.19 1f0xA1 SER 406 HA 0.09 0.03 0.39 -0.75 4.49 4.25 1f0xA1 SER 406 HB2 0.06 -0.05 0.09 -0.04 3.95 4.01 1f0xA1 SER 406 HB3 0.04 0.16 0.18 -0.04 3.93 4.28 1f0xA1 TRP 407 H 0.22 0.51 -0.05 -0.55 7.97 8.11 1f0xA1 TRP 407 HA 0.01 0.03 0.47 -0.75 4.62 4.37 1f0xA1 TRP 407 HB2 0.10 0.04 0.12 -0.04 3.23 3.45 1f0xA1 TRP 407 HB3 0.21 0.04 0.13 -0.04 3.23 3.56 1f0xA1 TRP 407 HD1 0.02 0.00 0.00 -0.04 7.22 7.21 1f0xA1 TRP 407 HE1 -0.68 0.02 -0.03 -0.04 10.20 9.46 1f0xA1 TRP 407 HE3 -0.18 0.03 -0.17 -0.04 7.59 7.24 1f0xA1 TRP 407 HZ2 -0.65 0.02 -0.06 -0.04 7.44 6.72 1f0xA1 TRP 407 HZ3 -0.65 -0.03 -0.05 -0.04 7.13 6.36 1f0xA1 TRP 407 HH2 -1.31 -0.01 -0.15 -0.04 7.19 5.68 1f0xA1 LEU 408 H 0.04 0.75 -0.09 -0.55 8.37 8.52 1f0xA1 LEU 408 HA -0.34 -0.03 0.39 -0.75 4.35 3.62 1f0xA1 LEU 408 HB2 -0.76 0.10 0.03 -0.04 1.64 0.97 1f0xA1 LEU 408 HB3 -1.07 -0.06 -0.07 -0.04 1.64 0.39 1f0xA1 LEU 408 HG 0.01 0.04 0.06 -0.04 1.64 1.71 1f0xA1 LEU 408 HD13 -0.74 -0.02 -0.14 -0.04 0.93 -0.01 1f0xA1 LEU 408 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 1f0xA1 VAL 409 H 0.08 0.50 -0.26 -0.55 8.24 8.01 1f0xA1 VAL 409 HA 0.43 0.01 0.35 -0.75 4.13 4.16 1f0xA1 VAL 409 HB 0.12 0.11 0.18 -0.04 2.12 2.49 1f0xA1 VAL 409 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 1f0xA1 VAL 409 HG23 0.32 0.04 0.05 -0.04 0.95 1.32 1f0xA1 ASP 410 H -0.07 0.42 -0.14 -0.55 8.40 8.07 1f0xA1 ASP 410 HA -0.06 0.03 0.43 -0.75 4.63 4.28 1f0xA1 ASP 410 HB2 -0.21 0.12 0.21 -0.04 2.71 2.79 1f0xA1 ASP 410 HB3 -0.20 -0.03 -0.04 -0.04 2.70 2.39 1f0xA1 TYR 411 H -0.58 0.72 0.04 -0.55 8.29 7.92 1f0xA1 TYR 411 HA -0.61 -0.02 0.43 -0.75 4.56 3.61 1f0xA1 TYR 411 HB2 -2.27 0.04 0.08 -0.04 3.06 0.87 1f0xA1 TYR 411 HB3 -1.09 0.05 0.13 -0.04 2.98 2.03 1f0xA1 TYR 411 HD2 -1.10 0.03 -0.06 -0.04 7.15 5.98 1f0xA1 TYR 411 HE2 -0.31 -0.02 -0.06 -0.04 6.85 6.42 1f0xA1 PHE 412 H -0.00 0.77 -0.19 -0.55 8.34 8.37 1f0xA1 PHE 412 HA -0.25 0.04 0.65 -0.75 4.62 4.31 1f0xA1 PHE 412 HB2 0.19 0.12 0.07 -0.04 3.15 3.49 1f0xA1 PHE 412 HB3 0.08 0.09 0.12 -0.04 3.06 3.30 1f0xA1 PHE 412 HD2 -0.00 0.27 -0.20 -0.04 7.28 7.31 1f0xA1 PHE 412 HE2 0.01 -0.15 -0.14 -0.04 7.38 7.06 1f0xA1 PHE 412 HZ 0.14 -0.07 -0.16 -0.04 7.32 7.19 1f0xA1 LYS 413 H -0.07 0.43 -0.48 -0.55 8.42 7.74 1f0xA1 LYS 413 HA 0.03 0.08 0.65 -0.75 4.32 4.32 1f0xA1 LYS 413 HB2 -0.01 -0.10 0.15 -0.04 1.87 1.87 1f0xA1 LYS 413 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 1f0xA1 LYS 413 HG2 -0.09 0.73 0.26 -0.04 1.46 2.32 1f0xA1 LYS 413 HG3 -0.06 -0.07 -0.14 -0.04 1.46 1.15 1f0xA1 LYS 413 HD2 -0.04 -0.06 0.04 -0.04 1.69 1.58 1f0xA1 LYS 413 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 1f0xA1 LYS 413 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1f0xA1 LYS 413 HE3 -0.00 -0.09 -0.00 -0.04 2.99 2.85 1f0xA1 GLN 414 H -0.21 0.25 -0.21 -0.55 8.47 7.75 1f0xA1 GLN 414 HA -0.09 0.15 0.85 -0.75 4.36 4.51 1f0xA1 GLN 414 HB2 -0.12 -0.03 -0.04 -0.04 2.15 1.91 1f0xA1 GLN 414 HB3 -0.26 0.07 0.17 -0.04 2.02 1.96 1f0xA1 GLN 414 HG2 -0.15 -0.05 -0.07 -0.04 2.40 2.09 1f0xA1 GLN 414 HG3 -0.11 -0.01 -0.03 -0.04 2.39 2.20 1f0xA1 GLN 414 HE21 -0.04 -0.04 -0.00 -0.04 6.97 6.85 1f0xA1 GLN 414 HE22 -0.05 0.03 0.03 -0.04 7.69 7.65 1f0xA1 ALA 415 H -0.53 0.62 0.30 -0.55 8.40 8.24 1f0xA1 ALA 415 HA -0.26 -0.03 0.47 -0.75 4.34 3.76 1f0xA1 ALA 415 HB3 -1.09 -0.04 0.02 -0.04 1.41 0.26 1f0xA1 GLU 416 H -0.05 -0.02 0.18 -0.55 8.60 8.17 1f0xA1 GLU 416 HA 0.03 0.20 0.26 -0.75 4.29 4.03 1f0xA1 GLU 416 HB2 0.03 0.02 0.20 -0.04 2.09 2.30 1f0xA1 GLU 416 HB3 0.07 -0.22 0.23 -0.04 1.99 2.03 1f0xA1 GLU 416 HG2 0.08 0.14 0.05 -0.04 2.34 2.57 1f0xA1 GLU 416 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 1f0xA1 GLY 417 H 0.21 -0.13 0.02 -0.55 8.43 7.98 1f0xA1 GLY 417 HA2 -0.25 0.03 0.41 -0.51 4.01 3.69 1f0xA1 GLY 417 HA3 -0.35 0.14 0.66 -0.51 4.01 3.95 1f0xA1 ASP 418 H -0.85 0.49 0.39 -0.55 8.40 7.89 1f0xA1 ASP 418 HA -0.48 0.17 0.64 -0.75 4.63 4.20 1f0xA1 ASP 418 HB2 -0.14 0.09 -0.28 -0.04 2.71 2.34 1f0xA1 ASP 418 HB3 -0.19 -0.07 -0.07 -0.04 2.70 2.32 1f0xA1 PHE 419 H 0.08 0.31 0.24 -0.55 8.34 8.41 1f0xA1 PHE 419 HA 0.28 0.34 0.94 -0.75 4.62 5.42 1f0xA1 PHE 419 HB2 0.02 0.01 -0.14 -0.04 3.15 3.00 1f0xA1 PHE 419 HB3 -0.24 -0.04 -0.34 -0.04 3.06 2.40 1f0xA1 PHE 419 HD2 0.11 0.03 -0.21 -0.04 7.28 7.16 1f0xA1 PHE 419 HE2 0.30 0.03 -0.29 -0.04 7.38 7.39 1f0xA1 PHE 419 HZ 0.15 0.06 -0.08 -0.04 7.32 7.40 1f0xA1 PHE 420 H -0.31 0.47 0.32 -0.55 8.34 8.27 1f0xA1 PHE 420 HA -0.32 0.18 0.68 -0.75 4.62 4.41 1f0xA1 PHE 420 HB2 -0.28 -0.01 0.11 -0.04 3.15 2.92 1f0xA1 PHE 420 HB3 -0.46 0.10 -0.10 -0.04 3.06 2.56 1f0xA1 PHE 420 HD2 -1.57 0.07 -0.38 -0.04 7.28 5.36 1f0xA1 PHE 420 HE2 -1.06 0.00 -0.16 -0.04 7.38 6.12 1f0xA1 PHE 420 HZ -0.88 -0.02 -0.21 -0.04 7.32 6.17 1f0xA1 VAL 421 H 0.13 0.21 0.14 -0.55 8.24 8.17 1f0xA1 VAL 421 HA -0.06 0.18 0.92 -0.75 4.13 4.41 1f0xA1 VAL 421 HB 0.06 -0.02 0.17 -0.04 2.12 2.29 1f0xA1 VAL 421 HG13 -0.16 0.03 -0.06 -0.04 0.97 0.75 1f0xA1 VAL 421 HG23 0.33 0.00 -0.05 -0.04 0.95 1.19 1f0xA1 CYS 422 H -0.08 0.57 0.28 -0.55 8.50 8.73 1f0xA1 CYS 422 HA 0.19 0.01 0.43 -0.75 4.58 4.46 1f0xA1 CYS 422 HB2 0.01 -0.03 0.08 -0.04 2.97 2.99 1f0xA1 CYS 422 HB3 0.08 -0.14 0.04 -0.04 2.97 2.91 1f0xA1 THR 423 H 0.04 0.03 0.25 -0.55 8.28 8.06 1f0xA1 THR 423 HA -0.01 0.26 0.69 -0.75 4.39 4.59 1f0xA1 THR 423 HB -0.01 -0.20 0.19 -0.04 4.32 4.25 1f0xA1 THR 423 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 1f0xA1 PRO 424 HA 0.01 0.08 0.39 -0.51 4.44 4.41 1f0xA1 PRO 424 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 1f0xA1 PRO 424 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 1f0xA1 PRO 424 HG2 -0.00 0.08 0.11 -0.04 2.03 2.18 1f0xA1 PRO 424 HG3 -0.01 0.11 0.11 -0.04 2.03 2.21 1f0xA1 PRO 424 HD2 -0.01 0.09 0.25 -0.04 3.68 3.98 1f0xA1 PRO 424 HD3 -0.01 0.25 0.23 -0.04 3.65 4.09 1f0xA1 GLU 425 H 0.01 0.10 -0.29 -0.55 8.60 7.87 1f0xA1 GLU 425 HA 0.02 0.11 0.39 -0.75 4.29 4.06 1f0xA1 GLU 425 HB2 -0.00 -0.04 -0.01 -0.04 2.09 2.00 1f0xA1 GLU 425 HB3 0.01 0.09 0.03 -0.04 1.99 2.07 1f0xA1 GLU 425 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 1f0xA1 GLU 425 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1f0xA1 GLU 426 H 0.02 0.08 -0.09 -0.55 8.60 8.06 1f0xA1 GLU 426 HA 0.03 0.11 0.48 -0.75 4.29 4.16 1f0xA1 GLU 426 HB2 0.09 -0.10 0.23 -0.04 2.09 2.27 1f0xA1 GLU 426 HB3 0.13 0.05 0.02 -0.04 1.99 2.15 1f0xA1 GLU 426 HG2 -0.05 0.04 0.05 -0.04 2.34 2.34 1f0xA1 GLU 426 HG3 -0.02 -0.05 0.14 -0.04 2.34 2.37 1f0xA1 GLY 427 H 0.07 0.54 -0.10 -0.55 8.43 8.39 1f0xA1 GLY 427 HA2 0.16 -0.01 0.30 -0.51 4.01 3.94 1f0xA1 GLY 427 HA3 0.10 0.06 0.19 -0.51 4.01 3.85 1f0xA1 SER 428 H 0.07 0.54 -0.17 -0.55 8.46 8.36 1f0xA1 SER 428 HA 0.13 0.03 0.51 -0.75 4.49 4.40 1f0xA1 SER 428 HB2 0.07 -0.02 0.03 -0.04 3.95 3.99 1f0xA1 SER 428 HB3 0.05 0.02 0.08 -0.04 3.93 4.03 1f0xA1 LYS 429 H 0.07 0.54 -0.09 -0.55 8.42 8.38 1f0xA1 LYS 429 HA 0.06 0.04 0.45 -0.75 4.32 4.12 1f0xA1 LYS 429 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 1f0xA1 LYS 429 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1f0xA1 LYS 429 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1f0xA1 LYS 429 HG3 0.03 0.04 0.13 -0.04 1.46 1.62 1f0xA1 LYS 429 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.52 1f0xA1 LYS 429 HD3 -0.00 0.11 -0.01 -0.04 1.68 1.74 1f0xA1 LYS 429 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1f0xA1 LYS 429 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 1f0xA1 ALA 430 H 0.11 0.51 -0.29 -0.55 8.40 8.18 1f0xA1 ALA 430 HA 0.12 0.08 0.36 -0.75 4.34 4.15 1f0xA1 ALA 430 HB3 0.14 0.00 0.01 -0.04 1.41 1.52 1f0xA1 PHE 431 H 0.18 0.44 -0.12 -0.55 8.34 8.29 1f0xA1 PHE 431 HA -0.34 0.01 0.47 -0.75 4.62 4.00 1f0xA1 PHE 431 HB2 -0.08 0.13 0.14 -0.04 3.15 3.30 1f0xA1 PHE 431 HB3 -0.29 -0.04 -0.07 -0.04 3.06 2.62 1f0xA1 PHE 431 HD2 -0.30 0.13 0.01 -0.04 7.28 7.08 1f0xA1 PHE 431 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.22 1f0xA1 PHE 431 HZ 0.01 0.01 -0.10 -0.04 7.32 7.21 1f0xA1 LEU 432 H 0.09 0.54 -0.21 -0.55 8.37 8.23 1f0xA1 LEU 432 HA 0.13 -0.06 0.42 -0.75 4.35 4.09 1f0xA1 LEU 432 HB2 0.08 0.07 0.13 -0.04 1.64 1.88 1f0xA1 LEU 432 HB3 0.09 0.01 -0.02 -0.04 1.64 1.67 1f0xA1 LEU 432 HG 0.12 0.06 0.04 -0.04 1.64 1.82 1f0xA1 LEU 432 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.86 1f0xA1 LEU 432 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 1f0xA1 HIS 433 H 0.08 0.33 -0.43 -0.55 8.41 7.85 1f0xA1 HIS 433 HA -0.07 0.06 0.32 -0.75 4.63 4.19 1f0xA1 HIS 433 HB2 -0.07 0.11 0.07 -0.04 3.26 3.33 1f0xA1 HIS 433 HB3 -0.09 0.04 0.13 -0.04 3.20 3.24 1f0xA1 HIS 433 HD2 -0.16 -0.08 -0.14 -0.04 6.97 6.55 1f0xA1 HIS 433 HE1 -0.47 0.08 -0.26 -0.04 7.75 7.06 1f0xA1 ARG 434 H -0.17 0.47 -0.05 -0.55 8.46 8.16 1f0xA1 ARG 434 HA -0.20 -0.03 0.33 -0.75 4.34 3.68 1f0xA1 ARG 434 HB2 -0.27 -0.03 0.03 -0.04 1.90 1.59 1f0xA1 ARG 434 HB3 -0.55 0.04 0.18 -0.04 1.80 1.42 1f0xA1 ARG 434 HG2 -0.22 -0.10 -0.04 -0.04 1.67 1.27 1f0xA1 ARG 434 HG3 -0.04 -0.03 -0.33 -0.04 1.67 1.22 1f0xA1 ARG 434 HD2 0.06 -0.01 0.04 -0.04 3.22 3.27 1f0xA1 ARG 434 HD3 0.01 0.09 -0.07 -0.04 3.22 3.21 1f0xA1 PHE 435 H -0.30 0.57 -0.12 -0.55 8.34 7.94 1f0xA1 PHE 435 HA 0.05 -0.17 0.51 -0.75 4.62 4.25 1f0xA1 PHE 435 HB2 0.08 0.19 0.11 -0.04 3.15 3.48 1f0xA1 PHE 435 HB3 0.07 -0.07 0.18 -0.04 3.06 3.19 1f0xA1 PHE 435 HD2 0.14 0.01 -0.10 -0.04 7.28 7.30 1f0xA1 PHE 435 HE2 0.23 -0.01 -0.11 -0.04 7.38 7.45 1f0xA1 PHE 435 HZ 0.32 -0.04 -0.10 -0.04 7.32 7.46 1f0xA1 ALA 436 H 0.12 -0.06 0.14 -0.55 8.40 8.05 1f0xA1 ALA 436 HA 0.04 -0.12 0.36 -0.75 4.34 3.86 1f0xA1 ALA 436 HB3 0.01 0.17 0.19 -0.04 1.41 1.73 1f0xA1 ALA 437 H -0.09 0.36 -0.43 -0.55 8.40 7.69 1f0xA1 ALA 437 HA -0.32 0.18 0.45 -0.75 4.34 3.89 1f0xA1 ALA 437 HB3 -0.81 0.01 0.11 -0.04 1.41 0.68 1f0xA1 ALA 438 H -0.08 0.01 -0.14 -0.55 8.40 7.65 1f0xA1 ALA 438 HA 0.09 0.07 0.22 -0.75 4.34 3.96 1f0xA1 ALA 438 HB3 0.11 -0.00 0.01 -0.04 1.41 1.48 1f0xA1 GLY 439 H 0.04 0.01 -0.25 -0.55 8.43 7.69 1f0xA1 GLY 439 HA2 0.15 0.06 0.37 -0.51 4.01 4.08 1f0xA1 GLY 439 HA3 0.10 0.07 0.27 -0.51 4.01 3.94 1f0xA1 ALA 440 H -0.03 0.43 -0.44 -0.55 8.40 7.81 1f0xA1 ALA 440 HA 0.01 0.08 0.32 -0.75 4.34 3.99 1f0xA1 ALA 440 HB3 -0.08 0.10 0.03 -0.04 1.41 1.42 1f0xA1 ALA 441 H -0.01 0.34 -0.03 -0.55 8.40 8.14 1f0xA1 ALA 441 HA 0.01 0.01 0.31 -0.75 4.34 3.92 1f0xA1 ALA 441 HB3 0.04 0.01 -0.01 -0.04 1.41 1.42 1f0xA1 ILE 442 H 0.07 0.33 -0.42 -0.55 8.25 7.67 1f0xA1 ILE 442 HA 0.07 -0.04 0.40 -0.75 4.18 3.86 1f0xA1 ILE 442 HB 0.06 0.27 0.19 -0.04 1.89 2.37 1f0xA1 ILE 442 HG12 0.07 -0.02 0.07 -0.04 1.49 1.56 1f0xA1 ILE 442 HG13 0.09 -0.02 0.05 -0.04 1.21 1.29 1f0xA1 ILE 442 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1f0xA1 ILE 442 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.91 1f0xA1 ARG 443 H 0.06 0.55 -0.03 -0.55 8.46 8.49 1f0xA1 ARG 443 HA 0.03 -0.02 0.54 -0.75 4.34 4.13 1f0xA1 ARG 443 HB2 0.04 0.16 0.16 -0.04 1.90 2.23 1f0xA1 ARG 443 HB3 0.04 -0.03 0.02 -0.04 1.80 1.78 1f0xA1 ARG 443 HG2 0.01 -0.06 0.04 -0.04 1.67 1.61 1f0xA1 ARG 443 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1f0xA1 ARG 443 HD2 0.02 0.05 -0.02 -0.04 3.22 3.24 1f0xA1 ARG 443 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 1f0xA1 TYR 444 H 0.16 0.53 -0.11 -0.55 8.29 8.33 1f0xA1 TYR 444 HA 0.04 0.05 0.41 -0.75 4.56 4.30 1f0xA1 TYR 444 HB2 -0.06 0.03 0.01 -0.04 3.06 3.00 1f0xA1 TYR 444 HB3 -0.04 0.07 0.08 -0.04 2.98 3.05 1f0xA1 TYR 444 HD2 -0.09 0.05 -0.23 -0.04 7.15 6.84 1f0xA1 TYR 444 HE2 -0.18 -0.00 -0.09 -0.04 6.85 6.54 1f0xA1 GLN 445 H 0.17 0.46 -0.34 -0.55 8.47 8.21 1f0xA1 GLN 445 HA 0.15 0.02 0.33 -0.75 4.36 4.10 1f0xA1 GLN 445 HB2 0.12 0.14 0.18 -0.04 2.15 2.55 1f0xA1 GLN 445 HB3 0.07 0.07 0.16 -0.04 2.02 2.28 1f0xA1 GLN 445 HG2 0.12 0.01 0.01 -0.04 2.40 2.50 1f0xA1 GLN 445 HG3 0.08 -0.17 0.07 -0.04 2.39 2.33 1f0xA1 GLN 445 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.92 1f0xA1 GLN 445 HE22 0.07 0.32 0.04 -0.04 7.69 8.09 1f0xA1 ALA 446 H 0.04 0.42 -0.01 -0.55 8.40 8.30 1f0xA1 ALA 446 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1f0xA1 ALA 446 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1f0xA1 VAL 447 H -0.01 0.39 -0.47 -0.55 8.24 7.61 1f0xA1 VAL 447 HA -0.06 -0.00 0.46 -0.75 4.13 3.77 1f0xA1 VAL 447 HB 0.01 0.19 0.13 -0.04 2.12 2.41 1f0xA1 VAL 447 HG13 -0.23 -0.03 -0.10 -0.04 0.97 0.56 1f0xA1 VAL 447 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 1f0xA1 HIS 448 H 0.04 0.49 -0.15 -0.55 8.41 8.25 1f0xA1 HIS 448 HA -0.09 0.11 0.73 -0.75 4.63 4.63 1f0xA1 HIS 448 HB2 -0.19 0.09 0.07 -0.04 3.26 3.19 1f0xA1 HIS 448 HB3 -0.05 -0.11 0.09 -0.04 3.20 3.09 1f0xA1 HIS 448 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.83 1f0xA1 HIS 448 HE1 -0.31 -0.01 -0.05 -0.04 7.75 7.33 1f0xA1 SER 449 H 0.00 0.27 -0.53 -0.55 8.46 7.65 1f0xA1 SER 449 HA 0.04 0.09 0.32 -0.75 4.49 4.19 1f0xA1 SER 449 HB2 -0.00 0.27 0.13 -0.04 3.95 4.31 1f0xA1 SER 449 HB3 0.00 -0.14 0.09 -0.04 3.93 3.84 1f0xA1 ASP 450 H 0.00 0.12 -0.11 -0.55 8.40 7.87 1f0xA1 ASP 450 HA 0.02 0.11 0.68 -0.75 4.63 4.68 1f0xA1 ASP 450 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 1f0xA1 ASP 450 HB3 0.00 0.01 0.20 -0.04 2.70 2.87 1f0xA1 GLU 451 H 0.05 0.29 -0.04 -0.55 8.60 8.36 1f0xA1 GLU 451 HA 0.04 -0.03 0.54 -0.75 4.29 4.10 1f0xA1 GLU 451 HB2 0.04 0.06 -0.09 -0.04 2.09 2.06 1f0xA1 GLU 451 HB3 0.08 0.27 -0.18 -0.04 1.99 2.11 1f0xA1 GLU 451 HG2 0.13 -0.01 -0.16 -0.04 2.34 2.26 1f0xA1 GLU 451 HG3 0.07 -0.08 0.09 -0.04 2.34 2.39 1f0xA1 VAL 452 H 0.07 0.37 0.28 -0.55 8.24 8.42 1f0xA1 VAL 452 HA 0.07 0.04 0.88 -0.75 4.13 4.37 1f0xA1 VAL 452 HB 0.12 -0.01 0.04 -0.04 2.12 2.22 1f0xA1 VAL 452 HG13 0.17 -0.04 -0.18 -0.04 0.97 0.88 1f0xA1 VAL 452 HG23 0.14 0.09 -0.05 -0.04 0.95 1.09 1f0xA1 GLU 453 H 0.05 0.47 0.06 -0.55 8.60 8.63 1f0xA1 GLU 453 HA 0.04 0.03 0.49 -0.75 4.29 4.10 1f0xA1 GLU 453 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 1f0xA1 GLU 453 HB3 0.04 -0.24 0.26 -0.04 1.99 2.02 1f0xA1 GLU 453 HG2 0.03 0.12 0.04 -0.04 2.34 2.49 1f0xA1 GLU 453 HG3 0.03 0.09 0.12 -0.04 2.34 2.54 1f0xA1 ASP 454 H 0.04 -0.01 0.16 -0.55 8.40 8.04 1f0xA1 ASP 454 HA 0.06 0.20 0.62 -0.75 4.63 4.75 1f0xA1 ASP 454 HB2 0.04 -0.08 0.15 -0.04 2.71 2.78 1f0xA1 ASP 454 HB3 0.05 0.08 -0.03 -0.04 2.70 2.76 1f0xA1 ILE 455 H 0.07 0.11 0.15 -0.55 8.25 8.02 1f0xA1 ILE 455 HA 0.10 0.19 0.48 -0.75 4.18 4.19 1f0xA1 ILE 455 HB 0.08 -0.04 0.05 -0.04 1.89 1.94 1f0xA1 ILE 455 HG12 0.08 -0.02 0.10 -0.04 1.49 1.61 1f0xA1 ILE 455 HG13 0.08 -0.00 -0.11 -0.04 1.21 1.14 1f0xA1 ILE 455 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.73 1f0xA1 ILE 455 HD13 0.11 0.01 -0.09 -0.04 0.88 0.87 1f0xA1 LEU 456 H 0.14 0.54 0.31 -0.55 8.37 8.82 1f0xA1 LEU 456 HA 0.09 0.14 0.81 -0.75 4.35 4.63 1f0xA1 LEU 456 HB2 0.10 0.03 0.08 -0.04 1.64 1.80 1f0xA1 LEU 456 HB3 0.25 -0.07 0.15 -0.04 1.64 1.94 1f0xA1 LEU 456 HG 0.03 0.00 -0.00 -0.04 1.64 1.63 1f0xA1 LEU 456 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.72 1f0xA1 LEU 456 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1f0xA1 ALA 457 H 0.11 0.25 0.06 -0.55 8.40 8.27 1f0xA1 ALA 457 HA 0.13 0.20 1.07 -0.75 4.34 4.99 1f0xA1 ALA 457 HB3 0.15 -0.01 -0.03 -0.04 1.41 1.48 1f0xA1 LEU 458 H 0.17 0.81 0.34 -0.55 8.37 9.15 1f0xA1 LEU 458 HA 0.31 0.20 0.95 -0.75 4.35 5.06 1f0xA1 LEU 458 HB2 0.22 0.00 0.04 -0.04 1.64 1.86 1f0xA1 LEU 458 HB3 0.18 0.02 -0.07 -0.04 1.64 1.73 1f0xA1 LEU 458 HG 0.25 -0.01 -0.25 -0.04 1.64 1.58 1f0xA1 LEU 458 HD13 0.08 -0.00 -0.12 -0.04 0.93 0.84 1f0xA1 LEU 458 HD23 0.09 0.05 -0.12 -0.04 0.89 0.88 1f0xA1 ASP 459 H 0.32 0.29 0.10 -0.55 8.40 8.55 1f0xA1 ASP 459 HA 0.19 0.18 0.96 -0.75 4.63 5.19 1f0xA1 ASP 459 HB2 0.24 -0.01 -0.04 -0.04 2.71 2.86 1f0xA1 ASP 459 HB3 0.08 0.05 0.22 -0.04 2.70 3.01 1f0xA1 ILE 460 H 0.05 0.69 0.42 -0.55 8.25 8.87 1f0xA1 ILE 460 HA 0.09 0.40 1.27 -0.75 4.18 5.19 1f0xA1 ILE 460 HB 0.09 0.07 -0.02 -0.04 1.89 1.99 1f0xA1 ILE 460 HG12 0.12 0.06 0.04 -0.04 1.49 1.67 1f0xA1 ILE 460 HG13 0.14 -0.01 -0.27 -0.04 1.21 1.04 1f0xA1 ILE 460 HG23 0.10 -0.02 -0.36 -0.04 0.93 0.61 1f0xA1 ILE 460 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.71 1f0xA1 ALA 461 H 0.06 0.75 0.38 -0.55 8.40 9.04 1f0xA1 ALA 461 HA 0.04 0.29 1.20 -0.75 4.34 5.12 1f0xA1 ALA 461 HB3 0.06 -0.05 0.15 -0.04 1.41 1.53 1f0xA1 LEU 462 H 0.08 0.57 0.30 -0.55 8.37 8.78 1f0xA1 LEU 462 HA 0.00 0.02 0.60 -0.75 4.35 4.21 1f0xA1 LEU 462 HB2 -0.13 0.07 0.02 -0.04 1.64 1.57 1f0xA1 LEU 462 HB3 -0.10 -0.01 0.03 -0.04 1.64 1.52 1f0xA1 LEU 462 HG 0.14 0.03 -0.01 -0.04 1.64 1.76 1f0xA1 LEU 462 HD13 -0.37 0.01 -0.04 -0.04 0.93 0.48 1f0xA1 LEU 462 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1f0xA1 ARG 463 H 0.01 0.14 -0.01 -0.55 8.46 8.04 1f0xA1 ARG 463 HA 0.02 -0.04 -0.19 -0.75 4.34 3.37 1f0xA1 ARG 463 HB2 0.03 -0.09 -0.04 -0.04 1.90 1.77 1f0xA1 ARG 463 HB3 0.02 -0.09 -0.19 -0.04 1.80 1.50 1f0xA1 ARG 463 HG2 -0.02 0.32 -0.18 -0.04 1.67 1.75 1f0xA1 ARG 463 HG3 -0.02 0.20 -0.05 -0.04 1.67 1.76 1f0xA1 ARG 463 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.19 1f0xA1 ARG 463 HD3 -0.01 0.38 0.13 -0.04 3.22 3.68 1f0xA1 ARG 464 H 0.03 0.52 0.01 -0.55 8.46 8.46 1f0xA1 ARG 464 HA 0.05 0.04 0.29 -0.75 4.34 3.97 1f0xA1 ARG 464 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 1f0xA1 ARG 464 HB3 -0.08 0.01 0.02 -0.04 1.80 1.70 1f0xA1 ARG 464 HG2 -0.11 0.01 0.02 -0.04 1.67 1.56 1f0xA1 ARG 464 HG3 -0.01 -0.14 0.08 -0.04 1.67 1.55 1f0xA1 ARG 464 HD2 -0.10 0.14 0.01 -0.04 3.22 3.23 1f0xA1 ARG 464 HD3 -0.12 -0.07 -0.08 -0.04 3.22 2.91 1f0xA1 ASN 465 H 0.04 0.02 -0.43 -0.55 8.53 7.62 1f0xA1 ASN 465 HA 0.02 0.37 0.78 -0.75 4.76 5.18 1f0xA1 ASN 465 HB2 0.01 -0.11 0.08 -0.04 2.88 2.83 1f0xA1 ASN 465 HB3 -0.00 -0.03 -0.44 -0.04 2.79 2.28 1f0xA1 ASN 465 HD21 0.01 -0.08 -0.12 -0.04 7.03 6.79 1f0xA1 ASN 465 HD22 0.00 0.02 -0.14 -0.04 7.74 7.58 1f0xA1 ASP 466 H 0.23 0.51 -0.46 -0.55 8.40 8.13 1f0xA1 ASP 466 HA 0.07 -0.02 0.36 -0.75 4.63 4.28 1f0xA1 ASP 466 HB2 0.06 0.12 0.02 -0.04 2.71 2.86 1f0xA1 ASP 466 HB3 0.03 -0.02 -0.12 -0.04 2.70 2.55 1f0xA1 THR 467 H 0.06 0.09 0.17 -0.55 8.28 8.05 1f0xA1 THR 467 HA 0.16 0.24 0.73 -0.75 4.39 4.77 1f0xA1 THR 467 HB 0.06 0.11 0.04 -0.04 4.32 4.49 1f0xA1 THR 467 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1f0xA1 GLU 468 H 0.02 0.13 -0.15 -0.55 8.60 8.04 1f0xA1 GLU 468 HA -0.08 0.13 0.85 -0.75 4.29 4.44 1f0xA1 GLU 468 HB2 -0.09 0.04 0.13 -0.04 2.09 2.13 1f0xA1 GLU 468 HB3 -0.08 0.03 0.01 -0.04 1.99 1.90 1f0xA1 GLU 468 HG2 0.00 -0.16 -0.30 -0.04 2.34 1.83 1f0xA1 GLU 468 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.29 1f0xA1 TRP 469 H -0.09 0.16 -0.15 -0.55 7.97 7.34 1f0xA1 TRP 469 HA -0.43 0.17 0.39 -0.75 4.62 3.99 1f0xA1 TRP 469 HB2 -0.74 -0.01 -0.11 -0.04 3.23 2.33 1f0xA1 TRP 469 HB3 -0.75 0.13 -0.08 -0.04 3.23 2.48 1f0xA1 TRP 469 HD1 0.11 0.13 -0.10 -0.04 7.22 7.31 1f0xA1 TRP 469 HE1 0.16 0.18 -0.04 -0.04 10.20 10.46 1f0xA1 TRP 469 HE3 -0.96 0.02 -0.38 -0.04 7.59 6.23 1f0xA1 TRP 469 HZ2 -0.24 -0.04 0.03 -0.04 7.44 7.14 1f0xA1 TRP 469 HZ3 -0.52 -0.02 -0.15 -0.04 7.13 6.39 1f0xA1 TRP 469 HH2 -0.38 -0.02 -0.10 -0.04 7.19 6.65 1f0xA1 TYR 470 H -1.57 0.01 -0.16 -0.55 8.29 6.02 1f0xA1 TYR 470 HA -1.04 0.04 0.43 -0.75 4.56 3.24 1f0xA1 TYR 470 HB2 -2.40 -0.07 0.04 -0.04 3.06 0.59 1f0xA1 TYR 470 HB3 -0.98 -0.01 0.05 -0.04 2.98 2.00 1f0xA1 TYR 470 HD2 -0.52 -0.03 -0.08 -0.04 7.15 6.48 1f0xA1 TYR 470 HE2 0.11 -0.03 -0.01 -0.04 6.85 6.88 1f0xA1 GLU 471 H -0.97 0.07 0.10 -0.55 8.60 7.26 1f0xA1 GLU 471 HA -0.43 0.14 0.18 -0.75 4.29 3.42 1f0xA1 GLU 471 HB2 -0.26 -0.01 -0.08 -0.04 2.09 1.70 1f0xA1 GLU 471 HB3 -0.38 0.08 -0.00 -0.04 1.99 1.65 1f0xA1 GLU 471 HG2 -0.74 -0.03 0.03 -0.04 2.34 1.56 1f0xA1 GLU 471 HG3 -0.33 -0.05 -0.15 -0.04 2.34 1.76 1f0xA1 HIS 472 H -0.18 0.24 -0.00 -0.55 8.41 7.92 1f0xA1 HIS 472 HA -0.14 0.12 0.68 -0.75 4.63 4.54 1f0xA1 HIS 472 HB2 -0.11 -0.01 0.16 -0.04 3.26 3.27 1f0xA1 HIS 472 HB3 -0.07 0.01 0.06 -0.04 3.20 3.17 1f0xA1 HIS 472 HD2 -0.11 0.02 -0.07 -0.04 6.97 6.77 1f0xA1 HIS 472 HE1 0.12 -0.03 -0.01 -0.04 7.75 7.79 1f0xA1 LEU 473 H -0.08 0.12 -0.13 -0.55 8.37 7.74 1f0xA1 LEU 473 HA -0.06 0.13 0.45 -0.75 4.35 4.11 1f0xA1 LEU 473 HB2 -0.04 -0.02 -0.04 -0.04 1.64 1.49 1f0xA1 LEU 473 HB3 -0.07 0.01 0.00 -0.04 1.64 1.54 1f0xA1 LEU 473 HG -0.08 -0.06 -0.13 -0.04 1.64 1.34 1f0xA1 LEU 473 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 1f0xA1 LEU 473 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1f0xA1 PRO 474 HA -0.02 0.17 0.43 -0.51 4.44 4.51 1f0xA1 PRO 474 HB2 -0.04 -0.15 0.09 -0.04 2.28 2.14 1f0xA1 PRO 474 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 1f0xA1 PRO 474 HG2 -0.04 0.06 0.08 -0.04 2.03 2.09 1f0xA1 PRO 474 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 1f0xA1 PRO 474 HD2 -0.06 0.04 0.16 -0.04 3.68 3.78 1f0xA1 PRO 474 HD3 -0.05 0.19 0.20 -0.04 3.65 3.94 1f0xA1 PRO 475 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1f0xA1 PRO 475 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 1f0xA1 PRO 475 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1f0xA1 PRO 475 HG2 -0.01 0.04 0.09 -0.04 2.03 2.12 1f0xA1 PRO 475 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1f0xA1 PRO 475 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1f0xA1 PRO 475 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 1f0xA1 GLU 476 H -0.02 0.10 -0.28 -0.55 8.60 7.86 1f0xA1 GLU 476 HA -0.02 0.12 0.30 -0.75 4.29 3.94 1f0xA1 GLU 476 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 1f0xA1 GLU 476 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.97 1f0xA1 GLU 476 HG2 -0.03 0.05 -0.32 -0.04 2.34 2.00 1f0xA1 GLU 476 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.23 1f0xA1 ILE 477 H -0.04 0.32 -0.39 -0.55 8.25 7.58 1f0xA1 ILE 477 HA -0.06 0.12 0.61 -0.75 4.18 4.09 1f0xA1 ILE 477 HB -0.07 0.06 0.06 -0.04 1.89 1.90 1f0xA1 ILE 477 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.32 1f0xA1 ILE 477 HG13 -0.05 -0.08 -0.06 -0.04 1.21 0.98 1f0xA1 ILE 477 HG23 -0.13 0.00 -0.18 -0.04 0.93 0.58 1f0xA1 ILE 477 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1f0xA1 ASP 478 H -0.04 0.62 -0.09 -0.55 8.40 8.35 1f0xA1 ASP 478 HA -0.04 -0.01 0.27 -0.75 4.63 4.10 1f0xA1 ASP 478 HB2 -0.01 0.04 -0.07 -0.04 2.71 2.63 1f0xA1 ASP 478 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 1f0xA1 SER 479 H -0.02 0.40 -0.39 -0.55 8.46 7.90 1f0xA1 SER 479 HA -0.01 0.08 0.35 -0.75 4.49 4.15 1f0xA1 SER 479 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1f0xA1 SER 479 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 1f0xA1 GLN 480 H -0.04 0.53 -0.48 -0.55 8.47 7.93 1f0xA1 GLN 480 HA -0.02 0.11 0.67 -0.75 4.36 4.37 1f0xA1 GLN 480 HB2 -0.05 0.11 0.07 -0.04 2.15 2.23 1f0xA1 GLN 480 HB3 -0.03 -0.14 0.15 -0.04 2.02 1.96 1f0xA1 GLN 480 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 1f0xA1 GLN 480 HG3 -0.03 0.19 0.02 -0.04 2.39 2.52 1f0xA1 GLN 480 HE21 -0.03 -0.08 0.00 -0.04 6.97 6.82 1f0xA1 GLN 480 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1f0xA1 LEU 481 H -0.03 0.46 -0.30 -0.55 8.37 7.95 1f0xA1 LEU 481 HA -0.00 0.06 0.95 -0.75 4.35 4.60 1f0xA1 LEU 481 HB2 0.00 0.07 -0.01 -0.04 1.64 1.67 1f0xA1 LEU 481 HB3 0.07 0.03 -0.09 -0.04 1.64 1.61 1f0xA1 LEU 481 HG -0.07 0.11 -0.09 -0.04 1.64 1.55 1f0xA1 LEU 481 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 1f0xA1 LEU 481 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 1f0xA1 VAL 482 H -0.01 0.61 0.34 -0.55 8.24 8.63 1f0xA1 VAL 482 HA -0.13 0.11 0.59 -0.75 4.13 3.94 1f0xA1 VAL 482 HB -0.05 -0.06 0.02 -0.04 2.12 2.00 1f0xA1 VAL 482 HG13 -0.23 -0.00 -0.05 -0.04 0.97 0.64 1f0xA1 VAL 482 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 1f0xA1 HIS 483 H -0.03 0.27 0.26 -0.55 8.41 8.37 1f0xA1 HIS 483 HA -0.07 0.24 0.85 -0.75 4.63 4.89 1f0xA1 HIS 483 HB2 -0.24 -0.07 -0.01 -0.04 3.26 2.90 1f0xA1 HIS 483 HB3 -0.20 -0.03 -0.10 -0.04 3.20 2.83 1f0xA1 HIS 483 HD2 -0.44 -0.03 -0.13 -0.04 6.97 6.32 1f0xA1 HIS 483 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 1f0xA1 LYS 484 H -0.04 0.24 0.09 -0.55 8.42 8.15 1f0xA1 LYS 484 HA -0.21 0.18 0.82 -0.75 4.32 4.36 1f0xA1 LYS 484 HB2 -0.21 -0.02 0.15 -0.04 1.87 1.75 1f0xA1 LYS 484 HB3 -0.68 -0.01 -0.02 -0.04 1.79 1.04 1f0xA1 LYS 484 HG2 0.29 0.01 -0.09 -0.04 1.46 1.63 1f0xA1 LYS 484 HG3 0.07 0.01 -0.39 -0.04 1.46 1.11 1f0xA1 LYS 484 HD2 0.09 -0.03 -0.04 -0.04 1.69 1.67 1f0xA1 LYS 484 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 1f0xA1 LYS 484 HE2 0.01 0.12 -0.12 -0.04 2.99 2.96 1f0xA1 LYS 484 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1f0xA1 LEU 485 H -0.40 0.98 0.30 -0.55 8.37 8.70 1f0xA1 LEU 485 HA -0.13 0.00 0.82 -0.75 4.35 4.29 1f0xA1 LEU 485 HB2 -0.02 -0.03 0.22 -0.04 1.64 1.77 1f0xA1 LEU 485 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1f0xA1 LEU 485 HG -0.14 -0.02 -0.26 -0.04 1.64 1.18 1f0xA1 LEU 485 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.65 1f0xA1 LEU 485 HD23 -0.14 0.03 -0.30 -0.04 0.89 0.44 1f0xA1 TYR 486 H 0.10 0.10 0.25 -0.55 8.29 8.19 1f0xA1 TYR 486 HA 0.15 0.40 1.15 -0.75 4.56 5.51 1f0xA1 TYR 486 HB2 0.48 -0.10 0.15 -0.04 3.06 3.56 1f0xA1 TYR 486 HB3 0.50 0.04 -0.02 -0.04 2.98 3.46 1f0xA1 TYR 486 HD2 0.01 0.04 -0.02 -0.04 7.15 7.14 1f0xA1 TYR 486 HE2 -0.18 0.03 -0.08 -0.04 6.85 6.58 1f0xA1 TYR 487 H 0.16 0.68 0.45 -0.55 8.29 9.03 1f0xA1 TYR 487 HA 0.26 0.16 0.58 -0.75 4.56 4.80 1f0xA1 TYR 487 HB2 0.11 0.07 0.24 -0.04 3.06 3.44 1f0xA1 TYR 487 HB3 0.09 0.03 0.08 -0.04 2.98 3.14 1f0xA1 TYR 487 HD2 0.19 -0.05 -0.29 -0.04 7.15 6.95 1f0xA1 TYR 487 HE2 0.11 -0.04 -0.10 -0.04 6.85 6.78 1f0xA1 GLY 488 H 0.24 0.56 0.44 -0.55 8.43 9.12 1f0xA1 GLY 488 HA2 -0.42 0.00 0.43 -0.51 4.01 3.50 1f0xA1 GLY 488 HA3 -0.34 0.24 0.73 -0.51 4.01 4.13 1f0xA1 HIS 489 H -0.53 0.57 0.27 -0.55 8.41 8.18 1f0xA1 HIS 489 HA 0.06 0.05 0.82 -0.75 4.63 4.80 1f0xA1 HIS 489 HB2 -0.09 -0.01 0.27 -0.04 3.26 3.38 1f0xA1 HIS 489 HB3 0.01 0.03 0.13 -0.04 3.20 3.33 1f0xA1 HIS 489 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.91 1f0xA1 HIS 489 HE1 0.25 -0.17 -0.13 -0.04 7.75 7.65 1f0xA1 PHE 490 H 0.15 0.37 0.33 -0.55 8.34 8.64 1f0xA1 PHE 490 HA -0.34 0.06 0.24 -0.75 4.62 3.83 1f0xA1 PHE 490 HB2 -0.04 -0.07 -0.02 -0.04 3.15 2.98 1f0xA1 PHE 490 HB3 -0.09 0.02 -0.01 -0.04 3.06 2.94 1f0xA1 PHE 490 HD2 -0.32 -0.01 -0.18 -0.04 7.28 6.73 1f0xA1 PHE 490 HE2 -1.86 0.04 -0.17 -0.04 7.38 5.34 1f0xA1 PHE 490 HZ -1.16 -0.03 -0.27 -0.04 7.32 5.81 1f0xA1 MET 491 H 0.07 0.17 0.02 -0.55 8.47 8.18 1f0xA1 MET 491 HA -0.14 0.09 0.31 -0.75 4.52 4.03 1f0xA1 MET 491 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 1f0xA1 MET 491 HB3 -0.07 0.13 0.03 -0.04 2.03 2.07 1f0xA1 MET 491 HG2 0.06 -0.09 0.09 -0.04 2.63 2.64 1f0xA1 MET 491 HG3 -0.00 0.01 -0.07 -0.04 2.56 2.46 1f0xA1 MET 491 HE3 -0.14 0.05 0.03 -0.04 2.10 1.99 1f0xA1 CYS 492 H -0.04 0.04 -0.42 -0.55 8.50 7.54 1f0xA1 CYS 492 HA -0.04 0.22 0.56 -0.75 4.58 4.56 1f0xA1 CYS 492 HB2 0.03 -0.03 -0.00 -0.04 2.97 2.93 1f0xA1 CYS 492 HB3 0.11 -0.00 0.05 -0.04 2.97 3.09 1f0xA1 TYR 493 H -0.20 0.42 -0.39 -0.55 8.29 7.58 1f0xA1 TYR 493 HA -0.53 -0.04 0.26 -0.75 4.56 3.49 1f0xA1 TYR 493 HB2 -0.12 0.14 -0.35 -0.04 3.06 2.69 1f0xA1 TYR 493 HB3 -0.03 -0.19 0.26 -0.04 2.98 2.98 1f0xA1 TYR 493 HD2 -0.34 0.15 -0.07 -0.04 7.15 6.85 1f0xA1 TYR 493 HE2 -0.51 0.00 -0.08 -0.04 6.85 6.22 1f0xA1 VAL 494 H -0.37 0.44 -0.07 -0.55 8.24 7.70 1f0xA1 VAL 494 HA -0.12 0.35 1.11 -0.75 4.13 4.72 1f0xA1 VAL 494 HB 0.01 -0.12 0.16 -0.04 2.12 2.14 1f0xA1 VAL 494 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 1f0xA1 VAL 494 HG23 0.02 0.07 -0.10 -0.04 0.95 0.89 1f0xA1 PHE 495 H -0.05 0.72 0.36 -0.55 8.34 8.81 1f0xA1 PHE 495 HA -0.29 0.12 1.10 -0.75 4.62 4.79 1f0xA1 PHE 495 HB2 -0.09 0.02 -0.01 -0.04 3.15 3.02 1f0xA1 PHE 495 HB3 -0.04 0.02 -0.12 -0.04 3.06 2.88 1f0xA1 PHE 495 HD2 0.01 0.04 -0.25 -0.04 7.28 7.03 1f0xA1 PHE 495 HE2 -0.39 0.00 -0.19 -0.04 7.38 6.76 1f0xA1 PHE 495 HZ -0.90 0.00 -0.16 -0.04 7.32 6.22 1f0xA1 HIS 496 H -0.30 0.92 0.52 -0.55 8.41 9.00 1f0xA1 HIS 496 HA -0.06 0.22 1.02 -0.75 4.63 5.04 1f0xA1 HIS 496 HB2 -1.37 -0.01 0.17 -0.04 3.26 2.02 1f0xA1 HIS 496 HB3 -0.25 -0.01 0.06 -0.04 3.20 2.96 1f0xA1 HIS 496 HD2 -0.02 -0.02 -0.10 -0.04 6.97 6.80 1f0xA1 HIS 496 HE1 -0.29 -0.06 -0.04 -0.04 7.75 7.32 1f0xA1 GLN 497 H 0.09 0.72 0.27 -0.55 8.47 9.00 1f0xA1 GLN 497 HA 0.04 0.29 1.01 -0.75 4.36 4.95 1f0xA1 GLN 497 HB2 0.15 -0.04 0.10 -0.04 2.15 2.32 1f0xA1 GLN 497 HB3 0.12 -0.00 -0.02 -0.04 2.02 2.08 1f0xA1 GLN 497 HG2 0.24 0.06 -0.34 -0.04 2.40 2.31 1f0xA1 GLN 497 HG3 0.12 0.00 -0.46 -0.04 2.39 2.01 1f0xA1 GLN 497 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.82 1f0xA1 GLN 497 HE22 0.26 -0.01 -0.10 -0.04 7.69 7.79 1f0xA1 ASP 498 H -0.15 0.69 0.32 -0.55 8.40 8.72 1f0xA1 ASP 498 HA -0.03 0.25 1.08 -0.75 4.63 5.18 1f0xA1 ASP 498 HB2 0.06 -0.04 0.10 -0.04 2.71 2.80 1f0xA1 ASP 498 HB3 0.05 0.03 -0.04 -0.04 2.70 2.70 1f0xA1 TYR 499 H 0.12 0.65 0.35 -0.55 8.29 8.86 1f0xA1 TYR 499 HA -0.03 0.25 1.18 -0.75 4.56 5.21 1f0xA1 TYR 499 HB2 0.01 -0.06 0.06 -0.04 3.06 3.03 1f0xA1 TYR 499 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.96 1f0xA1 TYR 499 HD2 -0.01 0.11 -0.05 -0.04 7.15 7.15 1f0xA1 TYR 499 HE2 0.07 -0.00 -0.13 -0.04 6.85 6.75 1f0xA1 ILE 500 H 0.09 0.59 0.27 -0.55 8.25 8.66 1f0xA1 ILE 500 HA 0.10 0.16 0.65 -0.75 4.18 4.33 1f0xA1 ILE 500 HB 0.08 -0.21 0.21 -0.04 1.89 1.93 1f0xA1 ILE 500 HG12 -0.07 -0.06 -0.16 -0.04 1.49 1.16 1f0xA1 ILE 500 HG13 -0.36 0.05 -0.09 -0.04 1.21 0.77 1f0xA1 ILE 500 HG23 0.22 0.04 -0.10 -0.04 0.93 1.06 1f0xA1 ILE 500 HD13 0.08 0.04 -0.19 -0.04 0.88 0.77 1f0xA1 VAL 501 H 0.08 0.30 0.05 -0.55 8.24 8.12 1f0xA1 VAL 501 HA 0.03 0.17 1.09 -0.75 4.13 4.67 1f0xA1 VAL 501 HB 0.04 -0.03 0.06 -0.04 2.12 2.14 1f0xA1 VAL 501 HG13 0.00 0.06 -0.00 -0.04 0.97 0.99 1f0xA1 VAL 501 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1f0xA1 LYS 502 H 0.01 0.60 0.31 -0.55 8.42 8.78 1f0xA1 LYS 502 HA 0.02 0.04 0.44 -0.75 4.32 4.08 1f0xA1 LYS 502 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 1f0xA1 LYS 502 HB3 0.01 0.10 -0.04 -0.04 1.79 1.81 1f0xA1 LYS 502 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1f0xA1 LYS 502 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 1f0xA1 LYS 502 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.63 1f0xA1 LYS 502 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1f0xA1 LYS 502 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.83 1f0xA1 LYS 502 HE3 -0.02 0.15 -0.06 -0.04 2.99 3.02 1f0xA1 LYS 503 H 0.03 0.23 0.24 -0.55 8.42 8.36 1f0xA1 LYS 503 HA 0.03 -0.02 0.34 -0.75 4.32 3.91 1f0xA1 LYS 503 HB2 0.04 0.30 -0.00 -0.04 1.87 2.17 1f0xA1 LYS 503 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1f0xA1 LYS 503 HG2 0.02 0.04 -0.10 -0.04 1.46 1.37 1f0xA1 LYS 503 HG3 0.02 -0.04 -0.11 -0.04 1.46 1.28 1f0xA1 LYS 503 HD2 0.03 -0.12 -0.06 -0.04 1.69 1.50 1f0xA1 LYS 503 HD3 0.04 0.03 -0.39 -0.04 1.68 1.31 1f0xA1 LYS 503 HE2 0.02 0.03 -0.13 -0.04 2.99 2.86 1f0xA1 LYS 503 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.85 1f0xA1 GLY 504 H 0.02 0.11 0.14 -0.55 8.43 8.15 1f0xA1 GLY 504 HA2 0.01 -0.03 0.34 -0.51 4.01 3.83 1f0xA1 GLY 504 HA3 0.01 0.17 0.65 -0.51 4.01 4.33 1f0xA1 VAL 505 H 0.01 0.44 -0.27 -0.55 8.24 7.88 1f0xA1 VAL 505 HA 0.00 0.07 0.58 -0.75 4.13 4.02 1f0xA1 VAL 505 HB 0.01 0.05 0.03 -0.04 2.12 2.16 1f0xA1 VAL 505 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 1f0xA1 VAL 505 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1f0xA1 ASP 506 H 0.00 0.19 0.14 -0.55 8.40 8.19 1f0xA1 ASP 506 HA 0.03 0.12 0.58 -0.75 4.63 4.60 1f0xA1 ASP 506 HB2 0.02 0.14 0.15 -0.04 2.71 2.97 1f0xA1 ASP 506 HB3 0.01 -0.01 0.25 -0.04 2.70 2.91 1f0xA1 VAL 507 H 0.03 0.31 0.20 -0.55 8.24 8.23 1f0xA1 VAL 507 HA 0.00 0.09 0.29 -0.75 4.13 3.75 1f0xA1 VAL 507 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 1f0xA1 VAL 507 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1f0xA1 VAL 507 HG23 0.03 0.06 0.04 -0.04 0.95 1.03 1f0xA1 HIS 508 H 0.13 0.11 -0.08 -0.55 8.41 8.03 1f0xA1 HIS 508 HA -0.02 0.14 0.53 -0.75 4.63 4.53 1f0xA1 HIS 508 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 1f0xA1 HIS 508 HB3 -0.01 -0.06 0.09 -0.04 3.20 3.18 1f0xA1 HIS 508 HD2 -0.01 -0.04 -0.12 -0.04 6.97 6.76 1f0xA1 HIS 508 HE1 -0.00 0.05 -0.02 -0.04 7.75 7.74 1f0xA1 ALA 509 H 0.05 0.09 -0.23 -0.55 8.40 7.75 1f0xA1 ALA 509 HA -0.20 0.08 0.44 -0.75 4.34 3.90 1f0xA1 ALA 509 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1f0xA1 LEU 510 H -0.05 0.51 -0.10 -0.55 8.37 8.18 1f0xA1 LEU 510 HA -0.08 0.02 0.41 -0.75 4.35 3.95 1f0xA1 LEU 510 HB2 -0.05 0.09 0.10 -0.04 1.64 1.74 1f0xA1 LEU 510 HB3 -0.08 0.09 -0.04 -0.04 1.64 1.57 1f0xA1 LEU 510 HG -0.07 0.01 -0.02 -0.04 1.64 1.51 1f0xA1 LEU 510 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.69 1f0xA1 LEU 510 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.67 1f0xA1 LYS 511 H -0.09 0.62 -0.16 -0.55 8.42 8.23 1f0xA1 LYS 511 HA -0.09 0.00 0.41 -0.75 4.32 3.88 1f0xA1 LYS 511 HB2 -0.05 0.04 0.13 -0.04 1.87 1.96 1f0xA1 LYS 511 HB3 -0.10 0.12 0.19 -0.04 1.79 1.95 1f0xA1 LYS 511 HG2 -0.09 -0.02 -0.18 -0.04 1.46 1.13 1f0xA1 LYS 511 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.32 1f0xA1 LYS 511 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1f0xA1 LYS 511 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 1f0xA1 LYS 511 HE2 -0.13 -0.01 0.03 -0.04 2.99 2.83 1f0xA1 LYS 511 HE3 -0.20 -0.06 0.00 -0.04 2.99 2.69 1f0xA1 GLU 512 H -0.20 0.51 -0.15 -0.55 8.60 8.21 1f0xA1 GLU 512 HA -0.11 0.02 0.40 -0.75 4.29 3.85 1f0xA1 GLU 512 HB2 -0.31 0.06 0.15 -0.04 2.09 1.95 1f0xA1 GLU 512 HB3 -0.18 0.09 0.16 -0.04 1.99 2.01 1f0xA1 GLU 512 HG2 -0.09 -0.01 0.01 -0.04 2.34 2.21 1f0xA1 GLU 512 HG3 -0.07 -0.02 -0.09 -0.04 2.34 2.12 1f0xA1 GLN 513 H -0.11 0.46 -0.25 -0.55 8.47 8.03 1f0xA1 GLN 513 HA -0.06 0.01 0.45 -0.75 4.36 4.00 1f0xA1 GLN 513 HB2 -0.09 0.15 0.18 -0.04 2.15 2.34 1f0xA1 GLN 513 HB3 -0.07 -0.08 0.02 -0.04 2.02 1.86 1f0xA1 GLN 513 HG2 -0.06 -0.04 0.03 -0.04 2.40 2.28 1f0xA1 GLN 513 HG3 -0.07 0.08 0.00 -0.04 2.39 2.36 1f0xA1 GLN 513 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 1f0xA1 GLN 513 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.53 1f0xA1 MET 514 H -0.11 0.63 -0.10 -0.55 8.47 8.35 1f0xA1 MET 514 HA -0.10 -0.01 0.43 -0.75 4.52 4.08 1f0xA1 MET 514 HB2 -0.12 0.12 0.17 -0.04 2.15 2.28 1f0xA1 MET 514 HB3 -0.10 -0.05 -0.06 -0.04 2.03 1.77 1f0xA1 MET 514 HG2 -0.18 -0.07 -0.03 -0.04 2.63 2.31 1f0xA1 MET 514 HG3 -0.19 0.09 -0.01 -0.04 2.56 2.42 1f0xA1 MET 514 HE3 -0.91 -0.01 -0.13 -0.04 2.10 1.01 1f0xA1 LEU 515 H -0.12 0.75 -0.04 -0.55 8.37 8.41 1f0xA1 LEU 515 HA -0.35 -0.00 0.46 -0.75 4.35 3.71 1f0xA1 LEU 515 HB2 -0.08 0.11 0.11 -0.04 1.64 1.74 1f0xA1 LEU 515 HB3 -0.14 -0.05 0.04 -0.04 1.64 1.45 1f0xA1 LEU 515 HG -0.14 0.19 0.01 -0.04 1.64 1.67 1f0xA1 LEU 515 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1f0xA1 LEU 515 HD23 -0.59 -0.03 -0.04 -0.04 0.89 0.20 1f0xA1 GLU 516 H -0.06 0.43 -0.34 -0.55 8.60 8.09 1f0xA1 GLU 516 HA 0.01 0.02 0.49 -0.75 4.29 4.06 1f0xA1 GLU 516 HB2 -0.03 0.14 0.21 -0.04 2.09 2.36 1f0xA1 GLU 516 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1f0xA1 GLU 516 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 1f0xA1 GLU 516 HG3 -0.02 0.12 0.08 -0.04 2.34 2.47 1f0xA1 LEU 517 H -0.05 0.47 -0.10 -0.55 8.37 8.14 1f0xA1 LEU 517 HA -0.03 0.02 0.43 -0.75 4.35 4.02 1f0xA1 LEU 517 HB2 -0.06 0.14 0.16 -0.04 1.64 1.83 1f0xA1 LEU 517 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.52 1f0xA1 LEU 517 HG -0.05 0.11 0.09 -0.04 1.64 1.75 1f0xA1 LEU 517 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 1f0xA1 LEU 517 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1f0xA1 LEU 518 H -0.06 0.47 -0.24 -0.55 8.37 7.99 1f0xA1 LEU 518 HA -0.01 0.02 0.45 -0.75 4.35 4.05 1f0xA1 LEU 518 HB2 -0.12 0.09 0.09 -0.04 1.64 1.66 1f0xA1 LEU 518 HB3 0.08 -0.02 -0.12 -0.04 1.64 1.54 1f0xA1 LEU 518 HG -0.07 0.03 -0.04 -0.04 1.64 1.53 1f0xA1 LEU 518 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.57 1f0xA1 LEU 518 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1f0xA1 GLN 519 H 0.09 0.56 -0.07 -0.55 8.47 8.50 1f0xA1 GLN 519 HA 0.10 0.13 0.48 -0.75 4.36 4.31 1f0xA1 GLN 519 HB2 0.06 0.10 0.19 -0.04 2.15 2.46 1f0xA1 GLN 519 HB3 0.05 -0.05 0.03 -0.04 2.02 2.00 1f0xA1 GLN 519 HG2 0.10 -0.04 0.07 -0.04 2.40 2.49 1f0xA1 GLN 519 HG3 0.33 0.02 0.10 -0.04 2.39 2.79 1f0xA1 GLN 519 HE21 0.12 -0.08 -0.14 -0.04 6.97 6.84 1f0xA1 GLN 519 HE22 0.33 0.02 -0.09 -0.04 7.69 7.92 1f0xA1 GLN 520 H 0.01 0.47 -0.26 -0.55 8.47 8.15 1f0xA1 GLN 520 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 1f0xA1 GLN 520 HB2 -0.01 0.12 0.18 -0.04 2.15 2.40 1f0xA1 GLN 520 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.88 1f0xA1 GLN 520 HG2 -0.01 -0.05 0.05 -0.04 2.40 2.35 1f0xA1 GLN 520 HG3 -0.00 0.03 0.06 -0.04 2.39 2.43 1f0xA1 GLN 520 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.79 1f0xA1 GLN 520 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1f0xA1 ARG 521 H -0.01 0.35 -0.28 -0.55 8.46 7.98 1f0xA1 ARG 521 HA -0.02 0.06 0.70 -0.75 4.34 4.33 1f0xA1 ARG 521 HB2 -0.02 0.05 0.19 -0.04 1.90 2.08 1f0xA1 ARG 521 HB3 -0.03 -0.08 0.10 -0.04 1.80 1.75 1f0xA1 ARG 521 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.62 1f0xA1 ARG 521 HG3 -0.05 0.02 -0.00 -0.04 1.67 1.59 1f0xA1 ARG 521 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.11 1f0xA1 ARG 521 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1f0xA1 GLY 522 H -0.00 0.51 -0.49 -0.55 8.43 7.90 1f0xA1 GLY 522 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 1f0xA1 GLY 522 HA3 -0.02 0.01 0.52 -0.51 4.01 4.00 1f0xA1 ALA 523 H 0.01 0.35 -0.22 -0.55 8.40 7.99 1f0xA1 ALA 523 HA -0.03 0.12 0.67 -0.75 4.34 4.35 1f0xA1 ALA 523 HB3 0.04 -0.04 -0.03 -0.04 1.41 1.33 1f0xA1 GLN 524 H -0.06 0.63 0.37 -0.55 8.47 8.86 1f0xA1 GLN 524 HA -0.28 0.14 0.80 -0.75 4.36 4.26 1f0xA1 GLN 524 HB2 -0.33 0.04 0.08 -0.04 2.15 1.90 1f0xA1 GLN 524 HB3 -0.37 -0.08 -0.00 -0.04 2.02 1.52 1f0xA1 GLN 524 HG2 -0.53 0.11 -0.14 -0.04 2.40 1.80 1f0xA1 GLN 524 HG3 -1.96 -0.04 -0.06 -0.04 2.39 0.29 1f0xA1 GLN 524 HE21 -0.22 -0.06 0.00 -0.04 6.97 6.65 1f0xA1 GLN 524 HE22 -0.34 0.05 -0.04 -0.04 7.69 7.33 1f0xA1 TYR 525 H -0.48 0.09 0.09 -0.55 8.29 7.43 1f0xA1 TYR 525 HA -0.05 0.51 2.92 -0.75 4.56 7.19 1f0xA1 TYR 525 HB2 -0.21 0.01 -0.03 -0.04 3.06 2.79 1f0xA1 TYR 525 HB3 0.03 -0.02 -0.04 -0.04 2.98 2.91 1f0xA1 TYR 525 HD2 0.12 -0.00 -0.25 -0.04 7.15 6.98 1f0xA1 TYR 525 HE2 0.07 0.02 -0.05 -0.04 6.85 6.84 1f0xA1 PRO 526 HA -0.26 0.10 0.73 -0.51 4.44 4.51 1f0xA1 PRO 526 HB2 -0.08 0.11 -0.17 -0.04 2.28 2.10 1f0xA1 PRO 526 HB3 -0.30 0.08 -0.17 -0.04 2.02 1.59 1f0xA1 PRO 526 HG2 -0.09 -0.04 -0.10 -0.04 2.03 1.76 1f0xA1 PRO 526 HG3 -0.70 0.03 -0.02 -0.04 2.03 1.30 1f0xA1 PRO 526 HD2 -0.11 -0.00 0.11 -0.04 3.68 3.64 1f0xA1 PRO 526 HD3 -0.19 0.10 0.17 -0.04 3.65 3.69 1f0xA1 ALA 527 H -0.02 -0.10 0.11 -0.55 8.40 7.84 1f0xA1 ALA 527 HA 0.08 0.10 0.69 -0.75 4.34 4.45 1f0xA1 ALA 527 HB3 0.02 -0.04 -0.13 -0.04 1.41 1.22 1f0xA1 GLU 528 H -0.03 -0.17 0.13 -0.55 8.60 7.98 1f0xA1 GLU 528 HA 0.03 0.38 0.77 -0.75 4.29 4.72 1f0xA1 GLU 528 HB2 0.04 -0.19 0.03 -0.04 2.09 1.94 1f0xA1 GLU 528 HB3 0.03 0.12 -0.10 -0.04 1.99 1.99 1f0xA1 GLU 528 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.24 1f0xA1 GLU 528 HG3 -0.01 -0.08 -0.11 -0.04 2.34 2.10 1f0xA1 HIS 529 H -0.07 -0.10 0.14 -0.55 8.41 7.84 1f0xA1 HIS 529 HA 0.06 -0.02 0.42 -0.75 4.63 4.33 1f0xA1 HIS 529 HB2 0.12 0.08 0.04 -0.04 3.26 3.46 1f0xA1 HIS 529 HB3 0.10 -0.13 0.07 -0.04 3.20 3.19 1f0xA1 HIS 529 HD2 0.09 0.09 -0.07 -0.04 6.97 7.03 1f0xA1 HIS 529 HE1 -0.21 -0.03 -0.03 -0.04 7.75 7.43 1f0xA1 ASN 530 H 0.15 -0.13 0.07 -0.55 8.53 8.08 1f0xA1 ASN 530 HA 0.09 0.38 0.60 -0.75 4.76 5.08 1f0xA1 ASN 530 HB2 0.11 0.02 0.01 -0.04 2.88 2.98 1f0xA1 ASN 530 HB3 0.11 -0.17 0.08 -0.04 2.79 2.77 1f0xA1 ASN 530 HD21 0.20 0.20 0.02 -0.04 7.03 7.41 1f0xA1 ASN 530 HD22 0.12 -0.11 0.07 -0.04 7.74 7.77 1f0xA1 VAL 531 H 0.14 0.23 0.09 -0.55 8.24 8.14 1f0xA1 VAL 531 HA 0.26 0.08 0.41 -0.75 4.13 4.12 1f0xA1 VAL 531 HB 0.22 0.16 -0.09 -0.04 2.12 2.38 1f0xA1 VAL 531 HG13 0.10 0.00 -0.09 -0.04 0.97 0.94 1f0xA1 VAL 531 HG23 0.21 0.03 -0.03 -0.04 0.95 1.12 1f0xA1 GLY 532 H 0.09 0.06 -0.14 -0.55 8.43 7.89 1f0xA1 GLY 532 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 1f0xA1 GLY 532 HA3 0.06 0.05 0.23 -0.51 4.01 3.84 1f0xA1 HIS 533 H 0.13 0.50 0.31 -0.55 8.41 8.80 1f0xA1 HIS 533 HA 0.08 0.14 1.01 -0.75 4.63 5.11 1f0xA1 HIS 533 HB2 0.05 -0.03 0.06 -0.04 3.26 3.30 1f0xA1 HIS 533 HB3 0.03 0.01 0.17 -0.04 3.20 3.37 1f0xA1 HIS 533 HD2 0.03 0.11 -0.14 -0.04 6.97 6.92 1f0xA1 HIS 533 HE1 0.10 0.09 -0.13 -0.04 7.75 7.76 1f0xA1 LEU 534 H 0.14 0.48 0.20 -0.55 8.37 8.64 1f0xA1 LEU 534 HA -0.01 0.17 0.93 -0.75 4.35 4.69 1f0xA1 LEU 534 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 1f0xA1 LEU 534 HB3 -0.36 -0.01 0.09 -0.04 1.64 1.31 1f0xA1 LEU 534 HG 0.09 -0.02 -0.13 -0.04 1.64 1.54 1f0xA1 LEU 534 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 1f0xA1 LEU 534 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 1f0xA1 TYR 535 H 0.24 0.40 0.09 -0.55 8.29 8.46 1f0xA1 TYR 535 HA 0.14 0.17 0.90 -0.75 4.56 5.01 1f0xA1 TYR 535 HB2 0.13 -0.08 0.05 -0.04 3.06 3.12 1f0xA1 TYR 535 HB3 0.17 0.06 0.03 -0.04 2.98 3.20 1f0xA1 TYR 535 HD2 0.24 0.05 0.03 -0.04 7.15 7.43 1f0xA1 TYR 535 HE2 0.13 -0.03 -0.04 -0.04 6.85 6.87 1f0xA1 LYS 536 H 0.25 0.11 0.09 -0.55 8.42 8.31 1f0xA1 LYS 536 HA 0.13 0.27 0.39 -0.75 4.32 4.36 1f0xA1 LYS 536 HB2 0.11 -0.04 0.03 -0.04 1.87 1.94 1f0xA1 LYS 536 HB3 0.12 -0.09 0.06 -0.04 1.79 1.85 1f0xA1 LYS 536 HG2 0.07 0.06 -0.24 -0.04 1.46 1.31 1f0xA1 LYS 536 HG3 0.08 0.21 0.06 -0.04 1.46 1.77 1f0xA1 LYS 536 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.65 1f0xA1 LYS 536 HD3 0.06 -0.08 -0.04 -0.04 1.68 1.58 1f0xA1 LYS 536 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 1f0xA1 LYS 536 HE3 0.04 0.12 0.04 -0.04 2.99 3.15 1f0xA1 ALA 537 H 0.12 0.74 0.31 -0.55 8.40 9.02 1f0xA1 ALA 537 HA 0.07 0.03 0.57 -0.75 4.34 4.26 1f0xA1 ALA 537 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 1f0xA1 PRO 538 HA 0.01 0.13 0.46 -0.51 4.44 4.52 1f0xA1 PRO 538 HB2 -0.01 -0.12 0.09 -0.04 2.28 2.20 1f0xA1 PRO 538 HB3 -0.02 0.05 0.19 -0.04 2.02 2.20 1f0xA1 PRO 538 HG2 -0.02 0.01 0.12 -0.04 2.03 2.10 1f0xA1 PRO 538 HG3 -0.06 0.11 0.12 -0.04 2.03 2.16 1f0xA1 PRO 538 HD2 -0.01 0.01 0.23 -0.04 3.68 3.86 1f0xA1 PRO 538 HD3 0.01 0.33 0.34 -0.04 3.65 4.29 1f0xA1 GLU 539 H 0.00 0.16 0.18 -0.55 8.60 8.40 1f0xA1 GLU 539 HA 0.02 0.13 0.38 -0.75 4.29 4.06 1f0xA1 GLU 539 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 1f0xA1 GLU 539 HB3 0.01 -0.03 0.16 -0.04 1.99 2.08 1f0xA1 GLU 539 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1f0xA1 GLU 539 HG3 0.02 0.01 -0.36 -0.04 2.34 1.96 1f0xA1 THR 540 H -0.01 0.07 -0.12 -0.55 8.28 7.68 1f0xA1 THR 540 HA -0.01 0.06 0.39 -0.75 4.39 4.07 1f0xA1 THR 540 HB -0.07 0.07 0.01 -0.04 4.32 4.28 1f0xA1 THR 540 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 1f0xA1 LEU 541 H -0.08 0.07 -0.26 -0.55 8.37 7.55 1f0xA1 LEU 541 HA -0.24 0.11 0.36 -0.75 4.35 3.83 1f0xA1 LEU 541 HB2 -0.14 0.01 0.07 -0.04 1.64 1.54 1f0xA1 LEU 541 HB3 -0.57 0.05 -0.12 -0.04 1.64 0.97 1f0xA1 LEU 541 HG -0.13 -0.07 0.00 -0.04 1.64 1.40 1f0xA1 LEU 541 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1f0xA1 LEU 541 HD23 -0.28 0.05 -0.03 -0.04 0.89 0.58 1f0xA1 GLN 542 H -0.06 0.55 -0.15 -0.55 8.47 8.28 1f0xA1 GLN 542 HA 0.07 0.09 0.37 -0.75 4.36 4.13 1f0xA1 GLN 542 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1f0xA1 GLN 542 HB3 0.09 -0.01 0.00 -0.04 2.02 2.06 1f0xA1 GLN 542 HG2 0.09 -0.01 0.02 -0.04 2.40 2.46 1f0xA1 GLN 542 HG3 0.03 0.28 -0.15 -0.04 2.39 2.50 1f0xA1 GLN 542 HE21 0.05 -0.11 -0.00 -0.04 6.97 6.86 1f0xA1 GLN 542 HE22 0.05 0.47 0.01 -0.04 7.69 8.18 1f0xA1 LYS 543 H 0.02 0.57 -0.17 -0.55 8.42 8.29 1f0xA1 LYS 543 HA 0.07 -0.00 0.41 -0.75 4.32 4.04 1f0xA1 LYS 543 HB2 0.04 0.16 0.15 -0.04 1.87 2.18 1f0xA1 LYS 543 HB3 0.06 -0.05 -0.00 -0.04 1.79 1.75 1f0xA1 LYS 543 HG2 0.04 0.08 0.06 -0.04 1.46 1.59 1f0xA1 LYS 543 HG3 0.04 -0.06 0.02 -0.04 1.46 1.41 1f0xA1 LYS 543 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1f0xA1 LYS 543 HD3 0.06 -0.00 -0.06 -0.04 1.68 1.64 1f0xA1 LYS 543 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1f0xA1 LYS 543 HE3 0.05 0.00 -0.01 -0.04 2.99 3.00 1f0xA1 PHE 544 H 0.09 0.40 -0.29 -0.55 8.34 7.99 1f0xA1 PHE 544 HA -0.02 -0.01 0.44 -0.75 4.62 4.28 1f0xA1 PHE 544 HB2 -0.08 0.00 0.08 -0.04 3.15 3.12 1f0xA1 PHE 544 HB3 -0.22 0.09 0.16 -0.04 3.06 3.06 1f0xA1 PHE 544 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.10 1f0xA1 PHE 544 HE2 -0.01 0.17 -0.44 -0.04 7.38 7.06 1f0xA1 PHE 544 HZ -0.03 0.03 -0.56 -0.04 7.32 6.71 1f0xA1 TYR 545 H 0.02 0.71 -0.02 -0.55 8.29 8.45 1f0xA1 TYR 545 HA -0.17 0.01 0.34 -0.75 4.56 3.98 1f0xA1 TYR 545 HB2 0.05 0.09 0.16 -0.04 3.06 3.32 1f0xA1 TYR 545 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 1f0xA1 TYR 545 HD2 0.04 0.01 -0.08 -0.04 7.15 7.07 1f0xA1 TYR 545 HE2 0.13 0.05 -0.14 -0.04 6.85 6.84 1f0xA1 ARG 546 H 0.12 0.47 -0.29 -0.55 8.46 8.21 1f0xA1 ARG 546 HA 0.08 0.09 0.29 -0.75 4.34 4.04 1f0xA1 ARG 546 HB2 0.11 0.18 0.11 -0.04 1.90 2.26 1f0xA1 ARG 546 HB3 0.06 -0.02 -0.02 -0.04 1.80 1.78 1f0xA1 ARG 546 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 1f0xA1 ARG 546 HG3 0.14 -0.03 0.02 -0.04 1.67 1.75 1f0xA1 ARG 546 HD2 0.15 0.04 -0.01 -0.04 3.22 3.36 1f0xA1 ARG 546 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.20 1f0xA1 GLU 547 H 0.01 0.53 -0.13 -0.55 8.60 8.46 1f0xA1 GLU 547 HA -0.00 -0.07 0.40 -0.75 4.29 3.87 1f0xA1 GLU 547 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1f0xA1 GLU 547 HB3 -0.07 0.13 0.14 -0.04 1.99 2.15 1f0xA1 GLU 547 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1f0xA1 GLU 547 HG3 -0.03 -0.02 -0.14 -0.04 2.34 2.11 1f0xA1 ASN 548 H -0.20 0.53 -0.24 -0.55 8.53 8.07 1f0xA1 ASN 548 HA -0.14 -0.07 0.48 -0.75 4.76 4.28 1f0xA1 ASN 548 HB2 -0.27 0.17 0.07 -0.04 2.88 2.82 1f0xA1 ASN 548 HB3 -0.21 -0.06 -0.19 -0.04 2.79 2.29 1f0xA1 ASN 548 HD21 -1.38 0.09 -0.13 -0.04 7.03 5.57 1f0xA1 ASN 548 HD22 -0.77 -0.00 -0.11 -0.04 7.74 6.81 1f0xA1 ASP 549 H -0.04 0.52 -0.20 -0.55 8.40 8.13 1f0xA1 ASP 549 HA -0.00 0.11 0.89 -0.75 4.63 4.87 1f0xA1 ASP 549 HB2 -0.03 0.27 0.08 -0.04 2.71 2.99 1f0xA1 ASP 549 HB3 -0.01 0.18 0.24 -0.04 2.70 3.07 1f0xA1 PRO 550 HA 0.02 0.10 0.48 -0.51 4.44 4.53 1f0xA1 PRO 550 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.15 1f0xA1 PRO 550 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1f0xA1 PRO 550 HG2 0.00 0.04 -0.33 -0.04 2.03 1.70 1f0xA1 PRO 550 HG3 0.00 -0.19 -0.07 -0.04 2.03 1.73 1f0xA1 PRO 550 HD2 0.00 0.32 0.01 -0.04 3.68 3.97 1f0xA1 PRO 550 HD3 -0.01 0.35 -0.21 -0.04 3.65 3.75 1f0xA1 THR 551 H 0.01 0.17 -0.31 -0.55 8.28 7.61 1f0xA1 THR 551 HA 0.00 0.18 0.69 -0.75 4.39 4.50 1f0xA1 THR 551 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 1f0xA1 THR 551 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1f0xA1 ASN 552 H 0.05 0.55 -0.32 -0.55 8.53 8.27 1f0xA1 ASN 552 HA 0.07 0.19 0.28 -0.75 4.76 4.55 1f0xA1 ASN 552 HB2 0.21 -0.62 -0.23 -0.04 2.88 2.20 1f0xA1 ASN 552 HB3 0.19 0.12 0.01 -0.04 2.79 3.07 1f0xA1 ASN 552 HD21 0.09 0.46 -0.20 -0.04 7.03 7.34 1f0xA1 ASN 552 HD22 0.19 0.28 -0.34 -0.04 7.74 7.83 1f0xA1 SER 553 H 0.03 0.03 -0.20 -0.55 8.46 7.77 1f0xA1 SER 553 HA 0.03 0.26 0.85 -0.75 4.49 4.87 1f0xA1 SER 553 HB2 -0.00 -0.07 -0.02 -0.04 3.95 3.82 1f0xA1 SER 553 HB3 -0.02 0.07 0.13 -0.04 3.93 4.07 1f0xA1 MET 554 H 0.01 0.14 -0.16 -0.55 8.47 7.92 1f0xA1 MET 554 HA -0.02 0.26 1.11 -0.75 4.52 5.11 1f0xA1 MET 554 HB2 -0.02 0.00 0.13 -0.04 2.15 2.23 1f0xA1 MET 554 HB3 -0.02 0.36 0.10 -0.04 2.03 2.42 1f0xA1 MET 554 HG2 -0.01 0.01 -0.08 -0.04 2.63 2.51 1f0xA1 MET 554 HG3 -0.00 -0.15 -0.34 -0.04 2.56 2.03 1f0xA1 MET 554 HE3 0.02 0.02 -0.34 -0.04 2.10 1.75 1f0xA1 ASN 555 H -0.02 0.40 0.15 -0.55 8.53 8.51 1f0xA1 ASN 555 HA 0.03 -0.08 0.22 -0.75 4.76 4.18 1f0xA1 ASN 555 HB2 -0.03 -0.04 -0.02 -0.04 2.88 2.75 1f0xA1 ASN 555 HB3 -0.07 0.17 0.04 -0.04 2.79 2.89 1f0xA1 ASN 555 HD21 -0.01 0.16 0.11 -0.04 7.03 7.25 1f0xA1 ASN 555 HD22 -0.06 0.42 0.19 -0.04 7.74 8.24 1f0xA1 PRO 556 HA 0.06 0.11 0.19 -0.51 4.44 4.30 1f0xA1 PRO 556 HB2 0.25 -0.11 0.06 -0.04 2.28 2.44 1f0xA1 PRO 556 HB3 0.13 0.16 -0.08 -0.04 2.02 2.20 1f0xA1 PRO 556 HG2 0.20 -0.03 -0.05 -0.04 2.03 2.10 1f0xA1 PRO 556 HG3 0.09 0.17 -0.20 -0.04 2.03 2.05 1f0xA1 PRO 556 HD2 0.12 0.03 -0.10 -0.04 3.68 3.70 1f0xA1 PRO 556 HD3 0.02 0.00 -0.24 -0.04 3.65 3.40 1f0xA1 GLY 557 H 0.25 0.01 -0.09 -0.55 8.43 8.05 1f0xA1 GLY 557 HA2 0.07 0.43 0.31 -0.51 4.01 4.31 1f0xA1 GLY 557 HA3 0.11 -0.09 0.23 -0.51 4.01 3.75 1f0xA1 ILE 558 H 0.01 0.34 -0.36 -0.55 8.25 7.69 1f0xA1 ILE 558 HA -0.38 0.01 0.40 -0.75 4.18 3.45 1f0xA1 ILE 558 HB -0.26 0.17 0.09 -0.04 1.89 1.85 1f0xA1 ILE 558 HG12 -0.10 -0.05 0.00 -0.04 1.49 1.30 1f0xA1 ILE 558 HG13 -0.16 0.17 0.11 -0.04 1.21 1.29 1f0xA1 ILE 558 HG23 -0.16 -0.04 -0.10 -0.04 0.93 0.59 1f0xA1 ILE 558 HD13 -0.36 -0.05 -0.01 -0.04 0.88 0.42 1f0xA1 GLY 559 H -0.02 0.75 0.34 -0.55 8.43 8.95 1f0xA1 GLY 559 HA2 0.15 0.22 0.37 -0.51 4.01 4.24 1f0xA1 GLY 559 HA3 0.20 -0.01 0.55 -0.51 4.01 4.24 1f0xA1 LYS 560 H 0.10 0.16 0.05 -0.55 8.42 8.19 1f0xA1 LYS 560 HA 0.09 0.01 0.29 -0.75 4.32 3.95 1f0xA1 LYS 560 HB2 0.07 0.07 0.21 -0.04 1.87 2.18 1f0xA1 LYS 560 HB3 0.05 -0.06 0.11 -0.04 1.79 1.85 1f0xA1 LYS 560 HG2 0.11 0.10 -0.82 -0.04 1.46 0.81 1f0xA1 LYS 560 HG3 0.09 -0.09 -0.32 -0.04 1.46 1.10 1f0xA1 LYS 560 HD2 0.07 -0.00 -0.06 -0.04 1.69 1.66 1f0xA1 LYS 560 HD3 0.11 0.02 -0.23 -0.04 1.68 1.54 1f0xA1 LYS 560 HE2 0.07 -0.03 -0.48 -0.04 2.99 2.51 1f0xA1 LYS 560 HE3 0.07 -0.07 -0.15 -0.04 2.99 2.80 1f0xA1 THR 561 H 0.07 0.41 -0.31 -0.55 8.28 7.91 1f0xA1 THR 561 HA 0.02 0.10 0.79 -0.75 4.39 4.54 1f0xA1 THR 561 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 1f0xA1 THR 561 HG23 0.13 -0.03 -0.12 -0.04 1.22 1.17 1f0xA1 SER 562 H -0.11 0.10 0.11 -0.55 8.46 8.02 1f0xA1 SER 562 HA -0.22 -0.03 0.40 -0.75 4.49 3.88 1f0xA1 SER 562 HB2 -0.76 -0.02 0.10 -0.04 3.95 3.23 1f0xA1 SER 562 HB3 -0.42 0.13 0.08 -0.04 3.93 3.67 1f0xA1 LYS 563 H -0.15 0.06 0.15 -0.55 8.42 7.93 1f0xA1 LYS 563 HA 0.02 0.19 0.51 -0.75 4.32 4.29 1f0xA1 LYS 563 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.75 1f0xA1 LYS 563 HB3 -0.10 -0.07 0.09 -0.04 1.79 1.68 1f0xA1 LYS 563 HG2 -0.06 -0.11 0.00 -0.04 1.46 1.25 1f0xA1 LYS 563 HG3 -0.12 0.11 -0.03 -0.04 1.46 1.38 1f0xA1 LYS 563 HD2 -0.42 0.03 -0.09 -0.04 1.69 1.17 1f0xA1 LYS 563 HD3 -1.13 -0.06 -0.07 -0.04 1.68 0.37 1f0xA1 LYS 563 HE2 -0.30 -0.06 -0.01 -0.04 2.99 2.59 1f0xA1 LYS 563 HE3 -0.23 0.02 -0.01 -0.04 2.99 2.73 1f0xA1 ARG 564 H -0.15 0.01 -0.17 -0.55 8.46 7.60 1f0xA1 ARG 564 HA 0.09 0.11 0.90 -0.75 4.34 4.69 1f0xA1 ARG 564 HB2 -0.05 0.01 0.00 -0.04 1.90 1.82 1f0xA1 ARG 564 HB3 0.20 0.08 0.01 -0.04 1.80 2.05 1f0xA1 ARG 564 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1f0xA1 ARG 564 HG3 -0.08 -0.12 -0.04 -0.04 1.67 1.39 1f0xA1 ARG 564 HD2 -0.07 -0.03 -0.00 -0.04 3.22 3.09 1f0xA1 ARG 564 HD3 0.10 0.06 -0.00 -0.04 3.22 3.34 1f0xA1 LYS 565 H 0.15 0.01 0.13 -0.55 8.42 8.16 1f0xA1 LYS 565 HA 0.15 0.25 0.34 -0.75 4.32 4.31 1f0xA1 LYS 565 HB2 0.08 -0.02 0.11 -0.04 1.87 2.00 1f0xA1 LYS 565 HB3 0.10 -0.07 0.07 -0.04 1.79 1.85 1f0xA1 LYS 565 HG2 0.03 -0.01 -0.11 -0.04 1.46 1.32 1f0xA1 LYS 565 HG3 0.05 0.13 0.09 -0.04 1.46 1.68 1f0xA1 LYS 565 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1f0xA1 LYS 565 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1f0xA1 LYS 565 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1f0xA1 LYS 565 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1f0xA1 ASN 566 H 0.10 0.57 0.13 -0.55 8.53 8.78 1f0xA1 ASN 566 HA -0.03 0.07 0.41 -0.75 4.76 4.46 1f0xA1 ASN 566 HB2 -0.22 0.15 0.04 -0.04 2.88 2.81 1f0xA1 ASN 566 HB3 -0.34 -0.04 0.20 -0.04 2.79 2.57 1f0xA1 ASN 566 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.87 1f0xA1 ASN 566 HD22 -0.05 0.01 -0.14 -0.04 7.74 7.52 1f0xA1 TRP 567 H 0.25 0.04 -0.27 -0.55 7.97 7.45 1f0xA1 TRP 567 HA 0.02 0.07 0.24 -0.75 4.62 4.20 1f0xA1 TRP 567 HB2 0.03 0.04 -0.07 -0.04 3.23 3.19 1f0xA1 TRP 567 HB3 0.03 -0.08 0.05 -0.04 3.23 3.20 1f0xA1 TRP 567 HD1 0.02 0.36 -0.88 -0.04 7.22 6.69 1f0xA1 TRP 567 HE1 0.01 -0.02 -0.18 -0.04 10.20 9.98 1f0xA1 TRP 567 HE3 0.02 -0.03 0.03 -0.04 7.59 7.58 1f0xA1 TRP 567 HZ2 0.01 -0.05 -0.02 -0.04 7.44 7.34 1f0xA1 TRP 567 HZ3 0.02 -0.05 0.01 -0.04 7.13 7.06 1f0xA1 TRP 567 HH2 0.01 -0.06 0.00 -0.04 7.19 7.10