============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TRP 14 1.040 43.808 -2.348 45.814 -99.200 -91.000 TRP6 14 1.020 42.400 -2.343 47.715 -99.200 -91.000 HIS 44 0.900 51.478 -13.007 37.961 -99.200 -91.000 TYR 53 0.840 60.239 -22.836 36.668 -99.200 -91.000 PHE 55 1.000 57.464 -18.056 34.700 -99.200 -91.000 HIS 56 0.900 58.983 -10.364 37.619 -99.200 -91.000 PHE 70 1.000 49.996 -12.998 20.920 -99.200 -91.000 HIS 78 0.900 63.778 -2.518 30.579 -99.200 -91.000 PHE 83 1.000 65.700 -11.011 24.758 -99.200 -91.000 TRP 97 1.040 63.844 -18.518 26.755 -99.200 -91.000 TRP6 97 1.020 63.464 -16.387 25.799 -99.200 -91.000 HIS 108 0.900 52.930 1.879 22.069 -99.200 -91.000 PHE 111 1.000 62.349 2.907 23.743 -99.200 -91.000 PHE 113 1.000 63.794 7.168 26.974 -99.200 -91.000 HIS 114 0.900 59.229 5.287 28.076 -99.200 -91.000 TYR 144 0.840 50.373 0.854 29.579 -99.200 -91.000 PHE 162 1.000 68.992 0.444 15.454 -99.200 -91.000 PHE 165 1.000 63.895 1.912 17.764 -99.200 -91.000 PHE 169 1.000 66.370 5.404 22.562 -99.200 -91.000 HIS 174 0.900 67.740 14.632 22.169 -99.200 -91.000 HIS 176 0.900 60.216 10.524 27.846 -99.200 -91.000 PHE 180 1.000 60.003 14.145 33.694 -99.200 -91.000 PHE 197 1.000 68.170 -5.994 24.577 -99.200 -91.000 TYR 210 0.840 46.952 -13.998 9.583 -99.200 -91.000 PHE 211 1.000 49.670 -16.333 17.647 -99.200 -91.000 TYR 213 0.840 39.693 -13.732 12.039 -99.200 -91.000 HIS 217 0.900 37.162 -16.248 14.117 -99.200 -91.000 PHE 237 1.000 36.210 0.310 34.789 -99.200 -91.000 TYR 240 0.840 43.434 8.793 38.485 -99.200 -91.000 PHE 242 1.000 47.418 7.279 45.999 -99.200 -91.000 TYR 268 0.840 37.543 -19.956 35.278 -99.200 -91.000 TYR 274 0.840 46.052 -13.364 53.208 -99.200 -91.000 PHE 283 1.000 44.512 -3.492 52.751 -99.200 -91.000 HIS 300 0.900 57.656 -15.513 50.900 -99.200 -91.000 TRP 302 1.040 58.406 -9.588 52.547 -99.200 -91.000 TRP6 302 1.020 58.412 -11.494 53.951 -99.200 -91.000 TRP 314 1.040 40.068 -8.682 59.488 -99.200 -91.000 TRP6 314 1.020 40.637 -10.816 60.335 -99.200 -91.000 TYR 322 0.840 34.430 -0.882 41.433 -99.200 -91.000 HIS 324 0.900 30.314 -11.041 39.524 -99.200 -91.000 PHE 329 1.000 35.637 -11.494 38.964 -99.200 -91.000 TYR 352 0.840 34.399 -0.402 51.771 -99.200 -91.000 TYR 361 0.840 27.019 4.502 44.307 -99.200 -91.000 PHE 362 1.000 35.851 0.477 45.977 -99.200 -91.000 TYR 376 0.840 36.133 -5.639 59.398 -99.200 -91.000 TRP 382 1.040 40.423 -23.692 58.893 -99.200 -91.000 TRP6 382 1.020 39.542 -21.751 57.866 -99.200 -91.000 TRP 392 1.040 33.311 -29.678 49.888 -99.200 -91.000 TRP6 392 1.020 33.486 -27.328 50.107 -99.200 -91.000 TYR 402 0.840 36.957 -17.317 54.829 -99.200 -91.000 PHE 405 1.000 30.537 -14.566 54.730 -99.200 -91.000 HIS 409 0.900 27.766 -13.275 52.414 -99.200 -91.000 TRP 416 1.040 40.456 -24.693 39.993 -99.200 -91.000 TRP6 416 1.020 39.655 -23.403 38.175 -99.200 -91.000 PHE 430 1.000 32.215 -25.276 38.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iweA1 ALA 28 HA 0.03 -0.02 0.21 -0.75 4.34 3.80 1iweA1 ALA 28 HB3 0.00 -0.04 0.08 -0.04 1.41 1.42 1iweA1 THR 29 H -0.01 0.11 0.11 -0.55 8.28 7.94 1iweA1 THR 29 HA 0.06 0.04 0.52 -0.75 4.39 4.26 1iweA1 THR 29 HB -0.01 0.01 0.00 -0.04 4.32 4.28 1iweA1 THR 29 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 1iweA1 GLY 30 H -0.09 0.03 -0.28 -0.55 8.43 7.55 1iweA1 GLY 30 HA2 -0.24 0.01 0.29 -0.51 4.01 3.57 1iweA1 GLY 30 HA3 -0.62 0.24 0.68 -0.51 4.01 3.79 1iweA1 SER 31 H -0.29 0.65 0.36 -0.55 8.46 8.63 1iweA1 SER 31 HA -0.11 -0.00 0.64 -0.75 4.49 4.27 1iweA1 SER 31 HB2 -0.15 -0.02 0.15 -0.04 3.95 3.89 1iweA1 SER 31 HB3 -0.09 0.05 0.15 -0.04 3.93 3.99 1iweA1 ARG 32 H -0.06 0.10 0.17 -0.55 8.46 8.11 1iweA1 ARG 32 HA -0.06 0.27 0.72 -0.75 4.34 4.51 1iweA1 ARG 32 HB2 -0.04 -0.12 0.02 -0.04 1.90 1.72 1iweA1 ARG 32 HB3 -0.04 -0.02 -0.47 -0.04 1.80 1.23 1iweA1 ARG 32 HG2 -0.05 0.21 -0.21 -0.04 1.67 1.58 1iweA1 ARG 32 HG3 -0.05 -0.01 -0.12 -0.04 1.67 1.45 1iweA1 ARG 32 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1iweA1 ARG 32 HD3 -0.03 -0.13 -0.06 -0.04 3.22 2.96 1iweA1 VAL 33 H -0.04 0.77 0.29 -0.55 8.24 8.71 1iweA1 VAL 33 HA -0.02 0.15 0.67 -0.75 4.13 4.17 1iweA1 VAL 33 HB 0.00 -0.03 -0.09 -0.04 2.12 1.97 1iweA1 VAL 33 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 1iweA1 VAL 33 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 1iweA1 THR 34 H 0.00 0.71 0.47 -0.55 8.28 8.91 1iweA1 THR 34 HA -0.06 0.20 0.93 -0.75 4.39 4.71 1iweA1 THR 34 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 1iweA1 THR 34 HG23 0.07 -0.03 -0.12 -0.04 1.22 1.10 1iweA1 VAL 35 H -0.11 0.88 0.37 -0.55 8.24 8.83 1iweA1 VAL 35 HA 0.02 0.21 1.15 -0.75 4.13 4.76 1iweA1 VAL 35 HB -0.02 -0.00 0.11 -0.04 2.12 2.17 1iweA1 VAL 35 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.72 1iweA1 VAL 35 HG23 -0.00 0.03 -0.26 -0.04 0.95 0.67 1iweA1 VAL 36 H 0.05 0.60 0.32 -0.55 8.24 8.65 1iweA1 VAL 36 HA 0.13 0.19 0.98 -0.75 4.13 4.68 1iweA1 VAL 36 HB 0.04 -0.06 0.23 -0.04 2.12 2.29 1iweA1 VAL 36 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.82 1iweA1 VAL 36 HG23 0.08 0.02 -0.21 -0.04 0.95 0.79 1iweA1 LEU 37 H 0.10 0.94 0.34 -0.55 8.37 9.19 1iweA1 LEU 37 HA 0.08 0.12 1.03 -0.75 4.35 4.83 1iweA1 LEU 37 HB2 0.30 0.04 -0.06 -0.04 1.64 1.88 1iweA1 LEU 37 HB3 0.15 0.03 -0.01 -0.04 1.64 1.78 1iweA1 LEU 37 HG 0.11 -0.00 -0.32 -0.04 1.64 1.38 1iweA1 LEU 37 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 1iweA1 LEU 37 HD23 0.06 0.08 -0.17 -0.04 0.89 0.82 1iweA1 GLY 38 H 0.07 0.22 0.11 -0.55 8.43 8.29 1iweA1 GLY 38 HA2 0.00 0.10 0.70 -0.51 4.01 4.30 1iweA1 GLY 38 HA3 0.03 0.08 0.44 -0.51 4.01 4.05 1iweA1 ALA 39 H -0.02 0.50 0.30 -0.55 8.40 8.64 1iweA1 ALA 39 HA 0.16 0.15 0.86 -0.75 4.34 4.76 1iweA1 ALA 39 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.35 1iweA1 GLN 40 H -0.02 -0.10 -0.09 -0.55 8.47 7.71 1iweA1 GLN 40 HA -0.26 0.32 0.89 -0.75 4.36 4.56 1iweA1 GLN 40 HB2 0.02 -0.04 0.19 -0.04 2.15 2.27 1iweA1 GLN 40 HB3 0.03 0.10 0.18 -0.04 2.02 2.29 1iweA1 GLN 40 HG2 0.01 0.08 -0.06 -0.04 2.40 2.39 1iweA1 GLN 40 HG3 -0.02 -0.09 -0.56 -0.04 2.39 1.69 1iweA1 GLN 40 HE21 0.06 0.49 -0.02 -0.04 6.97 7.46 1iweA1 GLN 40 HE22 0.10 -0.07 -0.07 -0.04 7.69 7.61 1iweA1 TRP 41 H 0.17 0.32 0.11 -0.55 7.97 8.01 1iweA1 TRP 41 HA 0.01 0.11 0.77 -0.75 4.62 4.76 1iweA1 TRP 41 HB2 -0.13 0.34 0.24 -0.04 3.23 3.65 1iweA1 TRP 41 HB3 -0.07 -0.06 0.27 -0.04 3.23 3.33 1iweA1 TRP 41 HD1 0.03 -0.07 -0.16 -0.04 7.22 6.98 1iweA1 TRP 41 HE1 0.10 0.14 0.07 -0.04 10.20 10.46 1iweA1 TRP 41 HE3 -0.23 0.03 -0.10 -0.04 7.59 7.24 1iweA1 TRP 41 HZ2 0.21 0.03 -0.01 -0.04 7.44 7.62 1iweA1 TRP 41 HZ3 0.11 -0.10 -0.10 -0.04 7.13 7.00 1iweA1 TRP 41 HH2 0.27 -0.07 -0.06 -0.04 7.19 7.29 1iweA1 GLY 42 H 0.07 -0.11 -0.33 -0.55 8.43 7.52 1iweA1 GLY 42 HA2 0.05 0.05 0.18 -0.51 4.01 3.78 1iweA1 GLY 42 HA3 0.09 0.18 0.48 -0.51 4.01 4.25 1iweA1 ASP 43 H 0.00 0.10 0.17 -0.55 8.40 8.12 1iweA1 ASP 43 HA -0.05 -0.02 0.39 -0.75 4.63 4.18 1iweA1 ASP 43 HB2 0.01 0.23 -0.07 -0.04 2.71 2.84 1iweA1 ASP 43 HB3 0.01 0.08 0.15 -0.04 2.70 2.89 1iweA1 GLU 44 H -0.05 -0.04 -0.28 -0.55 8.60 7.68 1iweA1 GLU 44 HA -0.07 0.26 0.49 -0.75 4.29 4.22 1iweA1 GLU 44 HB2 -0.05 -0.07 -0.09 -0.04 2.09 1.84 1iweA1 GLU 44 HB3 -0.05 0.03 -0.22 -0.04 1.99 1.70 1iweA1 GLU 44 HG2 -0.02 0.09 0.11 -0.04 2.34 2.48 1iweA1 GLU 44 HG3 -0.02 0.22 -0.10 -0.04 2.34 2.40 1iweA1 GLY 45 H -0.13 -0.11 -0.24 -0.55 8.43 7.41 1iweA1 GLY 45 HA2 -0.10 0.05 0.26 -0.51 4.01 3.71 1iweA1 GLY 45 HA3 -0.07 0.29 0.75 -0.51 4.01 4.47 1iweA1 LYS 46 H -0.21 -0.01 0.07 -0.55 8.42 7.72 1iweA1 LYS 46 HA -0.09 0.17 0.39 -0.75 4.32 4.04 1iweA1 LYS 46 HB2 -0.21 -0.02 0.07 -0.04 1.87 1.67 1iweA1 LYS 46 HB3 -0.00 0.14 -0.05 -0.04 1.79 1.84 1iweA1 LYS 46 HG2 -0.04 0.09 -0.23 -0.04 1.46 1.25 1iweA1 LYS 46 HG3 -0.09 -0.22 -0.05 -0.04 1.46 1.06 1iweA1 LYS 46 HD2 0.05 0.20 -0.17 -0.04 1.69 1.73 1iweA1 LYS 46 HD3 0.02 -0.09 -0.20 -0.04 1.68 1.37 1iweA1 LYS 46 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1iweA1 LYS 46 HE3 0.10 0.06 -0.26 -0.04 2.99 2.85 1iweA1 GLY 47 H -0.24 0.05 -0.06 -0.55 8.43 7.64 1iweA1 GLY 47 HA2 0.13 0.09 0.34 -0.51 4.01 4.06 1iweA1 GLY 47 HA3 0.13 0.08 0.21 -0.51 4.01 3.92 1iweA1 LYS 48 H -0.07 0.06 -0.57 -0.55 8.42 7.29 1iweA1 LYS 48 HA -0.04 0.11 0.43 -0.75 4.32 4.07 1iweA1 LYS 48 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1iweA1 LYS 48 HB3 -0.09 0.12 0.02 -0.04 1.79 1.80 1iweA1 LYS 48 HG2 -0.09 -0.00 -0.14 -0.04 1.46 1.19 1iweA1 LYS 48 HG3 -0.04 0.03 -0.04 -0.04 1.46 1.38 1iweA1 LYS 48 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 1iweA1 LYS 48 HD3 -0.04 -0.07 -0.06 -0.04 1.68 1.47 1iweA1 LYS 48 HE2 -0.03 -0.03 -0.19 -0.04 2.99 2.70 1iweA1 LYS 48 HE3 -0.01 0.07 -0.52 -0.04 2.99 2.49 1iweA1 VAL 49 H -0.15 0.25 -0.16 -0.55 8.24 7.63 1iweA1 VAL 49 HA -0.47 0.11 0.43 -0.75 4.13 3.45 1iweA1 VAL 49 HB -0.19 0.02 0.08 -0.04 2.12 1.99 1iweA1 VAL 49 HG13 -0.59 0.01 -0.17 -0.04 0.97 0.18 1iweA1 VAL 49 HG23 -0.27 0.02 -0.07 -0.04 0.95 0.60 1iweA1 VAL 50 H -0.10 0.52 -0.17 -0.55 8.24 7.95 1iweA1 VAL 50 HA -0.08 0.09 0.34 -0.75 4.13 3.72 1iweA1 VAL 50 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1iweA1 VAL 50 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.65 1iweA1 VAL 50 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1iweA1 ASP 51 H -0.05 0.58 -0.16 -0.55 8.40 8.23 1iweA1 ASP 51 HA -0.03 0.03 0.24 -0.75 4.63 4.11 1iweA1 ASP 51 HB2 0.03 -0.03 0.04 -0.04 2.71 2.70 1iweA1 ASP 51 HB3 -0.02 0.06 0.11 -0.04 2.70 2.80 1iweA1 LEU 52 H -0.14 0.27 -0.53 -0.55 8.37 7.42 1iweA1 LEU 52 HA -0.07 0.05 0.42 -0.75 4.35 3.99 1iweA1 LEU 52 HB2 -0.19 0.06 0.12 -0.04 1.64 1.58 1iweA1 LEU 52 HB3 -0.37 0.10 0.12 -0.04 1.64 1.46 1iweA1 LEU 52 HG -0.14 0.00 -0.20 -0.04 1.64 1.27 1iweA1 LEU 52 HD13 -0.02 0.02 0.03 -0.04 0.93 0.91 1iweA1 LEU 52 HD23 -0.43 -0.02 -0.07 -0.04 0.89 0.34 1iweA1 LEU 53 H -0.19 0.51 -0.08 -0.55 8.37 8.06 1iweA1 LEU 53 HA -0.02 0.05 0.38 -0.75 4.35 4.00 1iweA1 LEU 53 HB2 -0.07 0.01 0.06 -0.04 1.64 1.59 1iweA1 LEU 53 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1iweA1 LEU 53 HG -0.44 0.11 0.02 -0.04 1.64 1.29 1iweA1 LEU 53 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 1iweA1 LEU 53 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.94 1iweA1 ALA 54 H -0.05 0.34 -0.65 -0.55 8.40 7.49 1iweA1 ALA 54 HA -0.01 0.03 0.41 -0.75 4.34 4.03 1iweA1 ALA 54 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.31 1iweA1 THR 55 H -0.01 0.37 -0.32 -0.55 8.28 7.76 1iweA1 THR 55 HA -0.00 -0.00 0.29 -0.75 4.39 3.92 1iweA1 THR 55 HB 0.01 -0.04 0.03 -0.04 4.32 4.27 1iweA1 THR 55 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 1iweA1 ASP 56 H 0.01 0.16 -0.50 -0.55 8.40 7.52 1iweA1 ASP 56 HA 0.01 0.23 0.80 -0.75 4.63 4.91 1iweA1 ASP 56 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 1iweA1 ASP 56 HB3 0.01 -0.02 -0.13 -0.04 2.70 2.52 1iweA1 ALA 57 H 0.00 0.48 -0.12 -0.55 8.40 8.21 1iweA1 ALA 57 HA 0.00 0.08 0.78 -0.75 4.34 4.45 1iweA1 ALA 57 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 1iweA1 ASP 58 H -0.01 0.53 0.37 -0.55 8.40 8.75 1iweA1 ASP 58 HA -0.00 0.20 0.77 -0.75 4.63 4.85 1iweA1 ASP 58 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1iweA1 ASP 58 HB3 -0.03 0.02 0.05 -0.04 2.70 2.70 1iweA1 ILE 59 H 0.00 0.37 0.28 -0.55 8.25 8.35 1iweA1 ILE 59 HA 0.06 0.43 0.99 -0.75 4.18 4.91 1iweA1 ILE 59 HB -0.00 -0.10 0.07 -0.04 1.89 1.81 1iweA1 ILE 59 HG12 -0.04 -0.07 -0.40 -0.04 1.49 0.94 1iweA1 ILE 59 HG13 -0.12 -0.02 -0.13 -0.04 1.21 0.90 1iweA1 ILE 59 HG23 0.13 -0.00 -0.21 -0.04 0.93 0.80 1iweA1 ILE 59 HD13 0.15 0.06 -0.01 -0.04 0.88 1.04 1iweA1 VAL 60 H 0.07 0.70 0.25 -0.55 8.24 8.71 1iweA1 VAL 60 HA 0.03 0.17 0.97 -0.75 4.13 4.55 1iweA1 VAL 60 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 1iweA1 VAL 60 HG13 -0.02 -0.07 -0.15 -0.04 0.97 0.69 1iweA1 VAL 60 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.72 1iweA1 SER 61 H 0.07 0.77 0.40 -0.55 8.46 9.15 1iweA1 SER 61 HA 0.09 0.28 1.41 -0.75 4.49 5.52 1iweA1 SER 61 HB2 0.27 0.05 0.06 -0.04 3.95 4.29 1iweA1 SER 61 HB3 0.35 -0.01 -0.12 -0.04 3.93 4.11 1iweA1 ARG 62 H -0.03 0.71 0.51 -0.55 8.46 9.10 1iweA1 ARG 62 HA -0.02 0.14 0.90 -0.75 4.34 4.61 1iweA1 ARG 62 HB2 -0.08 0.02 0.03 -0.04 1.90 1.82 1iweA1 ARG 62 HB3 -0.11 -0.06 0.24 -0.04 1.80 1.82 1iweA1 ARG 62 HG2 -0.08 0.08 -0.06 -0.04 1.67 1.56 1iweA1 ARG 62 HG3 -0.05 -0.01 -0.18 -0.04 1.67 1.38 1iweA1 ARG 62 HD2 -0.02 0.03 0.15 -0.04 3.22 3.34 1iweA1 ARG 62 HD3 -0.08 -0.03 -0.11 -0.04 3.22 2.97 1iweA1 CYS 63 H 0.01 0.21 0.16 -0.55 8.50 8.34 1iweA1 CYS 63 HA 0.03 0.16 0.60 -0.75 4.58 4.62 1iweA1 CYS 63 HB2 0.03 0.12 0.10 -0.04 2.97 3.18 1iweA1 CYS 63 HB3 0.04 -0.09 0.00 -0.04 2.97 2.88 1iweA1 GLN 64 H 0.04 0.09 0.12 -0.55 8.47 8.17 1iweA1 GLN 64 HA 0.09 0.29 0.38 -0.75 4.36 4.37 1iweA1 GLN 64 HB2 0.04 -0.05 -0.11 -0.04 2.15 1.99 1iweA1 GLN 64 HB3 0.05 -0.17 0.07 -0.04 2.02 1.93 1iweA1 GLN 64 HG2 0.04 -0.03 -0.46 -0.04 2.40 1.91 1iweA1 GLN 64 HG3 0.02 0.23 0.00 -0.04 2.39 2.60 1iweA1 GLN 64 HE21 0.03 0.03 -0.09 -0.04 6.97 6.90 1iweA1 GLN 64 HE22 0.03 0.23 0.06 -0.04 7.69 7.97 1iweA1 GLY 65 H 0.23 0.14 0.07 -0.55 8.43 8.33 1iweA1 GLY 65 HA2 0.20 -0.07 0.30 -0.51 4.01 3.93 1iweA1 GLY 65 HA3 0.09 0.05 0.45 -0.51 4.01 4.08 1iweA1 GLY 66 H 0.05 -0.08 0.12 -0.55 8.43 7.97 1iweA1 GLY 66 HA2 -0.03 0.34 0.73 -0.51 4.01 4.54 1iweA1 GLY 66 HA3 -0.03 0.01 0.43 -0.51 4.01 3.91 1iweA1 ASN 67 H -0.03 0.18 0.11 -0.55 8.53 8.24 1iweA1 ASN 67 HA 0.06 0.34 0.55 -0.75 4.76 4.96 1iweA1 ASN 67 HB2 -0.05 0.11 0.15 -0.04 2.88 3.05 1iweA1 ASN 67 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 1iweA1 ASN 67 HD21 -0.06 -0.00 0.04 -0.04 7.03 6.96 1iweA1 ASN 67 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.66 1iweA1 ASN 68 H 0.03 -0.08 -0.44 -0.55 8.53 7.49 1iweA1 ASN 68 HA 0.03 0.14 0.53 -0.75 4.76 4.71 1iweA1 ASN 68 HB2 0.05 0.03 0.08 -0.04 2.88 3.01 1iweA1 ASN 68 HB3 0.02 -0.13 0.07 -0.04 2.79 2.71 1iweA1 ASN 68 HD21 0.09 -0.01 0.01 -0.04 7.03 7.07 1iweA1 ASN 68 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 1iweA1 ALA 69 H 0.07 0.12 -0.18 -0.55 8.40 7.86 1iweA1 ALA 69 HA 0.13 -0.03 0.53 -0.75 4.34 4.21 1iweA1 ALA 69 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 1iweA1 GLY 70 H 0.23 0.05 0.17 -0.55 8.43 8.33 1iweA1 GLY 70 HA2 -0.24 0.43 0.89 -0.51 4.01 4.58 1iweA1 GLY 70 HA3 0.11 -0.05 0.26 -0.51 4.01 3.83 1iweA1 HIS 71 H -0.11 0.83 0.33 -0.55 8.41 8.92 1iweA1 HIS 71 HA -0.03 0.12 1.01 -0.75 4.63 4.97 1iweA1 HIS 71 HB2 0.05 0.08 0.01 -0.04 3.26 3.36 1iweA1 HIS 71 HB3 0.02 -0.11 0.08 -0.04 3.20 3.14 1iweA1 HIS 71 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.88 1iweA1 HIS 71 HE1 0.02 -0.11 0.04 -0.04 7.75 7.66 1iweA1 THR 72 H 0.04 0.11 0.16 -0.55 8.28 8.04 1iweA1 THR 72 HA -0.09 0.49 1.09 -0.75 4.39 5.13 1iweA1 THR 72 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 1iweA1 THR 72 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.90 1iweA1 VAL 73 H -0.06 0.70 0.30 -0.55 8.24 8.63 1iweA1 VAL 73 HA 0.06 0.09 0.82 -0.75 4.13 4.34 1iweA1 VAL 73 HB 0.21 0.02 0.11 -0.04 2.12 2.43 1iweA1 VAL 73 HG13 0.13 0.02 -0.18 -0.04 0.97 0.89 1iweA1 VAL 73 HG23 0.28 0.00 -0.12 -0.04 0.95 1.07 1iweA1 VAL 74 H 0.04 0.20 0.13 -0.55 8.24 8.06 1iweA1 VAL 74 HA 0.03 0.54 1.12 -0.75 4.13 5.06 1iweA1 VAL 74 HB 0.01 0.24 0.20 -0.04 2.12 2.52 1iweA1 VAL 74 HG13 -0.00 -0.06 -0.26 -0.04 0.97 0.61 1iweA1 VAL 74 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.65 1iweA1 VAL 75 H 0.13 0.72 0.17 -0.55 8.24 8.70 1iweA1 VAL 75 HA 0.06 0.03 1.02 -0.75 4.13 4.48 1iweA1 VAL 75 HB 0.21 0.09 0.06 -0.04 2.12 2.44 1iweA1 VAL 75 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1iweA1 VAL 75 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 1iweA1 ASP 76 H 0.04 0.08 0.14 -0.55 8.40 8.12 1iweA1 ASP 76 HA 0.03 0.01 0.35 -0.75 4.63 4.26 1iweA1 ASP 76 HB2 0.06 0.27 0.03 -0.04 2.71 3.03 1iweA1 ASP 76 HB3 0.03 0.04 0.21 -0.04 2.70 2.93 1iweA1 GLY 77 H 0.01 -0.00 -0.08 -0.55 8.43 7.82 1iweA1 GLY 77 HA2 -0.01 -0.04 0.21 -0.51 4.01 3.66 1iweA1 GLY 77 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1iweA1 LYS 78 H -0.00 -0.02 -0.88 -0.55 8.42 6.97 1iweA1 LYS 78 HA -0.12 0.15 0.87 -0.75 4.32 4.46 1iweA1 LYS 78 HB2 -0.03 0.12 -0.05 -0.04 1.87 1.86 1iweA1 LYS 78 HB3 0.02 0.17 0.12 -0.04 1.79 2.05 1iweA1 LYS 78 HG2 -0.67 -0.06 -0.11 -0.04 1.46 0.58 1iweA1 LYS 78 HG3 -0.33 -0.06 0.09 -0.04 1.46 1.12 1iweA1 LYS 78 HD2 -0.09 0.28 0.12 -0.04 1.69 1.95 1iweA1 LYS 78 HD3 -0.06 -0.05 0.05 -0.04 1.68 1.59 1iweA1 LYS 78 HE2 0.07 0.03 0.05 -0.04 2.99 3.10 1iweA1 LYS 78 HE3 0.24 -0.05 0.01 -0.04 2.99 3.15 1iweA1 GLU 79 H -0.24 0.22 0.14 -0.55 8.60 8.17 1iweA1 GLU 79 HA -0.11 0.35 1.13 -0.75 4.29 4.90 1iweA1 GLU 79 HB2 -0.15 0.02 0.04 -0.04 2.09 1.96 1iweA1 GLU 79 HB3 -0.11 -0.02 -0.09 -0.04 1.99 1.73 1iweA1 GLU 79 HG2 -0.07 -0.02 -0.34 -0.04 2.34 1.87 1iweA1 GLU 79 HG3 -0.09 0.02 -0.19 -0.04 2.34 2.04 1iweA1 TYR 80 H -0.04 0.56 0.32 -0.55 8.29 8.58 1iweA1 TYR 80 HA -0.29 0.21 0.95 -0.75 4.56 4.68 1iweA1 TYR 80 HB2 -0.46 -0.12 0.11 -0.04 3.06 2.55 1iweA1 TYR 80 HB3 -1.09 0.01 -0.08 -0.04 2.98 1.78 1iweA1 TYR 80 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.99 1iweA1 TYR 80 HE2 0.03 0.02 -0.13 -0.04 6.85 6.74 1iweA1 ASP 81 H -0.26 0.25 0.12 -0.55 8.40 7.96 1iweA1 ASP 81 HA -0.26 0.32 1.08 -0.75 4.63 5.02 1iweA1 ASP 81 HB2 -0.06 -0.00 0.16 -0.04 2.71 2.77 1iweA1 ASP 81 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.63 1iweA1 PHE 82 H -0.23 0.53 0.25 -0.55 8.34 8.34 1iweA1 PHE 82 HA -0.14 0.17 0.94 -0.75 4.62 4.84 1iweA1 PHE 82 HB2 -0.15 -0.12 -0.06 -0.04 3.15 2.78 1iweA1 PHE 82 HB3 -0.17 0.15 -0.10 -0.04 3.06 2.90 1iweA1 PHE 82 HD2 -0.08 -0.07 -0.12 -0.04 7.28 6.96 1iweA1 PHE 82 HE2 -0.12 0.03 -0.11 -0.04 7.38 7.14 1iweA1 PHE 82 HZ -0.43 0.06 -0.14 -0.04 7.32 6.77 1iweA1 HIS 83 H 0.08 -0.08 0.14 -0.55 8.41 8.01 1iweA1 HIS 83 HA -0.05 0.25 0.76 -0.75 4.63 4.83 1iweA1 HIS 83 HB2 -0.03 -0.16 0.15 -0.04 3.26 3.18 1iweA1 HIS 83 HB3 -0.03 0.02 0.17 -0.04 3.20 3.32 1iweA1 HIS 83 HD2 -0.01 0.01 -0.15 -0.04 6.97 6.77 1iweA1 HIS 83 HE1 0.02 -0.02 -0.35 -0.04 7.75 7.36 1iweA1 LEU 84 H 0.04 0.03 0.16 -0.55 8.37 8.05 1iweA1 LEU 84 HA -0.06 0.26 0.72 -0.75 4.35 4.51 1iweA1 LEU 84 HB2 -0.08 -0.03 0.06 -0.04 1.64 1.55 1iweA1 LEU 84 HB3 -0.12 0.08 -0.10 -0.04 1.64 1.46 1iweA1 LEU 84 HG -0.03 -0.08 -0.29 -0.04 1.64 1.19 1iweA1 LEU 84 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.78 1iweA1 LEU 84 HD23 -0.08 0.07 -0.05 -0.04 0.89 0.79 1iweA1 LEU 85 H -0.08 -0.15 0.03 -0.55 8.37 7.61 1iweA1 LEU 85 HA -0.19 0.20 0.44 -0.75 4.35 4.05 1iweA1 LEU 85 HB2 -0.23 -0.12 0.02 -0.04 1.64 1.26 1iweA1 LEU 85 HB3 -0.40 0.19 -0.10 -0.04 1.64 1.28 1iweA1 LEU 85 HG -0.24 -0.15 -0.03 -0.04 1.64 1.19 1iweA1 LEU 85 HD13 -0.30 0.01 -0.10 -0.04 0.93 0.50 1iweA1 LEU 85 HD23 -0.27 0.04 -0.10 -0.04 0.89 0.52 1iweA1 PRO 86 HA -0.15 0.02 0.29 -0.51 4.44 4.09 1iweA1 PRO 86 HB2 -0.11 0.01 -0.07 -0.04 2.28 2.08 1iweA1 PRO 86 HB3 -0.06 0.02 -0.23 -0.04 2.02 1.70 1iweA1 PRO 86 HG2 -0.05 0.08 0.01 -0.04 2.03 2.03 1iweA1 PRO 86 HG3 -0.09 0.03 -0.05 -0.04 2.03 1.88 1iweA1 PRO 86 HD2 -0.13 0.10 0.08 -0.04 3.68 3.69 1iweA1 PRO 86 HD3 -0.14 0.24 0.15 -0.04 3.65 3.86 1iweA1 SER 87 H -0.14 0.12 0.02 -0.55 8.46 7.92 1iweA1 SER 87 HA -0.57 0.11 0.23 -0.75 4.49 3.50 1iweA1 SER 87 HB2 -0.03 -0.01 -0.05 -0.04 3.95 3.83 1iweA1 SER 87 HB3 0.02 0.05 -0.03 -0.04 3.93 3.94 1iweA1 GLY 88 H -0.13 0.06 -0.52 -0.55 8.43 7.30 1iweA1 GLY 88 HA2 -0.09 0.08 0.31 -0.51 4.01 3.80 1iweA1 GLY 88 HA3 -0.07 0.10 0.15 -0.51 4.01 3.68 1iweA1 ILE 89 H -0.34 0.32 -0.79 -0.55 8.25 6.89 1iweA1 ILE 89 HA -0.09 0.18 0.28 -0.75 4.18 3.80 1iweA1 ILE 89 HB -0.30 0.06 -0.04 -0.04 1.89 1.56 1iweA1 ILE 89 HG12 -0.13 -0.12 -0.11 -0.04 1.49 1.10 1iweA1 ILE 89 HG13 -0.01 0.04 -0.06 -0.04 1.21 1.14 1iweA1 ILE 89 HG23 -0.65 -0.02 -0.25 -0.04 0.93 -0.03 1iweA1 ILE 89 HD13 0.07 0.02 -0.06 -0.04 0.88 0.87 1iweA1 ILE 90 H -0.20 0.20 -0.41 -0.55 8.25 7.29 1iweA1 ILE 90 HA -0.12 0.05 0.30 -0.75 4.18 3.65 1iweA1 ILE 90 HB -0.08 0.01 -0.04 -0.04 1.89 1.74 1iweA1 ILE 90 HG12 -0.12 0.05 -0.02 -0.04 1.49 1.36 1iweA1 ILE 90 HG13 -0.12 -0.07 -0.05 -0.04 1.21 0.93 1iweA1 ILE 90 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1iweA1 ILE 90 HD13 -0.67 -0.00 -0.12 -0.04 0.88 0.05 1iweA1 ASN 91 H -0.06 0.29 -0.49 -0.55 8.53 7.73 1iweA1 ASN 91 HA -0.01 0.00 0.57 -0.75 4.76 4.57 1iweA1 ASN 91 HB2 -0.02 -0.08 -0.02 -0.04 2.88 2.71 1iweA1 ASN 91 HB3 -0.02 0.17 0.13 -0.04 2.79 3.03 1iweA1 ASN 91 HD21 0.00 0.08 -0.10 -0.04 7.03 6.97 1iweA1 ASN 91 HD22 -0.01 0.27 -0.03 -0.04 7.74 7.93 1iweA1 THR 92 H 0.01 0.14 0.19 -0.55 8.28 8.07 1iweA1 THR 92 HA 0.02 0.20 0.37 -0.75 4.39 4.22 1iweA1 THR 92 HB 0.02 0.01 0.09 -0.04 4.32 4.39 1iweA1 THR 92 HG23 0.03 0.02 0.07 -0.04 1.22 1.30 1iweA1 LYS 93 H 0.01 -0.02 -0.28 -0.55 8.42 7.58 1iweA1 LYS 93 HA 0.01 0.13 0.64 -0.75 4.32 4.35 1iweA1 LYS 93 HB2 0.01 -0.08 0.04 -0.04 1.87 1.79 1iweA1 LYS 93 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 1iweA1 LYS 93 HG2 0.01 0.03 0.15 -0.04 1.46 1.60 1iweA1 LYS 93 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1iweA1 LYS 93 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 1iweA1 LYS 93 HD3 0.00 0.12 -0.19 -0.04 1.68 1.57 1iweA1 LYS 93 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1iweA1 LYS 93 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1iweA1 ALA 94 H 0.01 0.25 -0.37 -0.55 8.40 7.74 1iweA1 ALA 94 HA 0.02 0.22 0.91 -0.75 4.34 4.73 1iweA1 ALA 94 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 1iweA1 VAL 95 H 0.04 0.65 0.28 -0.55 8.24 8.66 1iweA1 VAL 95 HA 0.06 0.28 0.92 -0.75 4.13 4.62 1iweA1 VAL 95 HB 0.13 -0.01 0.19 -0.04 2.12 2.38 1iweA1 VAL 95 HG13 0.15 -0.03 -0.24 -0.04 0.97 0.81 1iweA1 VAL 95 HG23 0.08 0.01 -0.04 -0.04 0.95 0.95 1iweA1 SER 96 H 0.05 0.78 0.37 -0.55 8.46 9.12 1iweA1 SER 96 HA 0.05 0.16 0.86 -0.75 4.49 4.80 1iweA1 SER 96 HB2 0.01 0.10 0.16 -0.04 3.95 4.19 1iweA1 SER 96 HB3 -0.04 -0.11 0.02 -0.04 3.93 3.76 1iweA1 PHE 97 H 0.14 0.57 0.43 -0.55 8.34 8.93 1iweA1 PHE 97 HA -0.09 0.39 1.17 -0.75 4.62 5.33 1iweA1 PHE 97 HB2 0.04 0.08 -0.24 -0.04 3.15 2.99 1iweA1 PHE 97 HB3 0.07 -0.08 -0.02 -0.04 3.06 2.99 1iweA1 PHE 97 HD2 -0.17 0.01 -0.16 -0.04 7.28 6.93 1iweA1 PHE 97 HE2 -0.09 -0.03 -0.17 -0.04 7.38 7.05 1iweA1 PHE 97 HZ 0.07 -0.18 0.02 -0.04 7.32 7.19 1iweA1 ILE 98 H -0.56 0.72 0.42 -0.55 8.25 8.29 1iweA1 ILE 98 HA -0.30 0.04 1.04 -0.75 4.18 4.20 1iweA1 ILE 98 HB -0.27 -0.00 0.24 -0.04 1.89 1.82 1iweA1 ILE 98 HG12 -0.16 0.06 0.01 -0.04 1.49 1.36 1iweA1 ILE 98 HG13 -0.16 -0.02 -0.22 -0.04 1.21 0.77 1iweA1 ILE 98 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.59 1iweA1 ILE 98 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 1iweA1 GLY 99 H -0.28 0.49 0.27 -0.55 8.43 8.36 1iweA1 GLY 99 HA2 -0.42 -0.01 0.60 -0.51 4.01 3.67 1iweA1 GLY 99 HA3 -0.10 0.26 0.53 -0.51 4.01 4.20 1iweA1 ASN 100 H 0.04 0.21 0.26 -0.55 8.53 8.49 1iweA1 ASN 100 HA 0.01 -0.04 0.31 -0.75 4.76 4.29 1iweA1 ASN 100 HB2 0.08 0.07 -0.06 -0.04 2.88 2.93 1iweA1 ASN 100 HB3 0.08 -0.19 0.06 -0.04 2.79 2.70 1iweA1 ASN 100 HD21 0.07 0.44 -0.02 -0.04 7.03 7.48 1iweA1 ASN 100 HD22 0.08 -0.06 -0.27 -0.04 7.74 7.45 1iweA1 GLY 101 H 0.03 0.46 0.01 -0.55 8.43 8.39 1iweA1 GLY 101 HA2 0.09 0.04 0.52 -0.51 4.01 4.15 1iweA1 GLY 101 HA3 0.07 0.01 0.44 -0.51 4.01 4.02 1iweA1 VAL 102 H -0.01 0.30 -0.41 -0.55 8.24 7.57 1iweA1 VAL 102 HA 0.03 0.06 0.39 -0.75 4.13 3.85 1iweA1 VAL 102 HB -0.09 0.13 -0.07 -0.04 2.12 2.05 1iweA1 VAL 102 HG13 -0.07 0.03 -0.21 -0.04 0.97 0.68 1iweA1 VAL 102 HG23 -0.05 0.02 -0.37 -0.04 0.95 0.51 1iweA1 VAL 103 H -0.09 0.38 0.12 -0.55 8.24 8.10 1iweA1 VAL 103 HA -0.15 0.35 0.81 -0.75 4.13 4.38 1iweA1 VAL 103 HB -0.30 -0.05 -0.20 -0.04 2.12 1.53 1iweA1 VAL 103 HG13 -0.75 0.03 -0.20 -0.04 0.97 0.00 1iweA1 VAL 103 HG23 -0.25 -0.04 -0.09 -0.04 0.95 0.53 1iweA1 ILE 104 H -0.13 0.80 0.24 -0.55 8.25 8.61 1iweA1 ILE 104 HA -0.10 0.11 0.97 -0.75 4.18 4.41 1iweA1 ILE 104 HB -0.13 0.05 0.02 -0.04 1.89 1.79 1iweA1 ILE 104 HG12 -0.11 0.01 -0.42 -0.04 1.49 0.94 1iweA1 ILE 104 HG13 -0.12 0.07 -0.16 -0.04 1.21 0.97 1iweA1 ILE 104 HG23 -0.16 -0.03 -0.32 -0.04 0.93 0.38 1iweA1 ILE 104 HD13 -0.12 0.01 -0.17 -0.04 0.88 0.56 1iweA1 HIS 105 H -0.03 0.19 0.12 -0.55 8.41 8.15 1iweA1 HIS 105 HA -0.16 0.40 0.98 -0.75 4.63 5.10 1iweA1 HIS 105 HB2 -0.11 0.05 0.04 -0.04 3.26 3.20 1iweA1 HIS 105 HB3 -0.10 -0.06 0.21 -0.04 3.20 3.20 1iweA1 HIS 105 HD2 -0.06 0.16 -0.34 -0.04 6.97 6.68 1iweA1 HIS 105 HE1 0.01 0.07 -0.04 -0.04 7.75 7.74 1iweA1 LEU 106 H -0.37 0.29 0.04 -0.55 8.37 7.78 1iweA1 LEU 106 HA -0.34 0.05 0.31 -0.75 4.35 3.62 1iweA1 LEU 106 HB2 -0.69 0.01 0.10 -0.04 1.64 1.01 1iweA1 LEU 106 HB3 -1.09 0.05 -0.04 -0.04 1.64 0.52 1iweA1 LEU 106 HG -0.22 0.01 0.01 -0.04 1.64 1.40 1iweA1 LEU 106 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1iweA1 LEU 106 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.64 1iweA1 PRO 107 HA 0.10 0.12 0.42 -0.51 4.44 4.57 1iweA1 PRO 107 HB2 0.13 0.01 0.01 -0.04 2.28 2.39 1iweA1 PRO 107 HB3 0.19 0.09 0.05 -0.04 2.02 2.32 1iweA1 PRO 107 HG2 -0.05 0.01 0.04 -0.04 2.03 1.99 1iweA1 PRO 107 HG3 0.24 0.09 0.03 -0.04 2.03 2.35 1iweA1 PRO 107 HD2 -1.39 0.05 -0.04 -0.04 3.68 2.26 1iweA1 PRO 107 HD3 -0.59 0.10 0.12 -0.04 3.65 3.24 1iweA1 GLY 108 H 0.14 0.10 -0.34 -0.55 8.43 7.78 1iweA1 GLY 108 HA2 0.08 0.08 0.38 -0.51 4.01 4.05 1iweA1 GLY 108 HA3 0.16 0.03 0.29 -0.51 4.01 3.97 1iweA1 LEU 109 H -0.12 0.57 -0.02 -0.55 8.37 8.25 1iweA1 LEU 109 HA -0.18 -0.06 0.38 -0.75 4.35 3.74 1iweA1 LEU 109 HB2 -0.25 -0.06 -0.00 -0.04 1.64 1.29 1iweA1 LEU 109 HB3 -0.41 0.12 0.16 -0.04 1.64 1.47 1iweA1 LEU 109 HG -0.76 0.03 -0.29 -0.04 1.64 0.58 1iweA1 LEU 109 HD13 -0.28 -0.01 -0.09 -0.04 0.93 0.51 1iweA1 LEU 109 HD23 -0.37 0.02 -0.11 -0.04 0.89 0.38 1iweA1 PHE 110 H -0.05 0.49 -0.05 -0.55 8.34 8.17 1iweA1 PHE 110 HA -0.00 0.02 0.41 -0.75 4.62 4.29 1iweA1 PHE 110 HB2 0.15 0.09 0.09 -0.04 3.15 3.43 1iweA1 PHE 110 HB3 0.20 -0.00 0.03 -0.04 3.06 3.24 1iweA1 PHE 110 HD2 0.17 0.05 -0.00 -0.04 7.28 7.46 1iweA1 PHE 110 HE2 0.17 0.02 -0.06 -0.04 7.38 7.47 1iweA1 PHE 110 HZ 0.15 0.09 -0.24 -0.04 7.32 7.28 1iweA1 GLU 111 H 0.10 0.37 -0.38 -0.55 8.60 8.14 1iweA1 GLU 111 HA 0.10 0.01 0.44 -0.75 4.29 4.08 1iweA1 GLU 111 HB2 0.10 0.13 0.14 -0.04 2.09 2.42 1iweA1 GLU 111 HB3 0.03 0.10 0.24 -0.04 1.99 2.32 1iweA1 GLU 111 HG2 0.02 0.02 -0.12 -0.04 2.34 2.21 1iweA1 GLU 111 HG3 0.05 -0.02 0.04 -0.04 2.34 2.36 1iweA1 GLU 112 H -0.04 0.68 -0.03 -0.55 8.60 8.66 1iweA1 GLU 112 HA 0.01 0.05 0.44 -0.75 4.29 4.03 1iweA1 GLU 112 HB2 -0.01 0.02 0.19 -0.04 2.09 2.24 1iweA1 GLU 112 HB3 -0.12 0.14 0.25 -0.04 1.99 2.22 1iweA1 GLU 112 HG2 0.06 0.08 -0.05 -0.04 2.34 2.39 1iweA1 GLU 112 HG3 0.21 0.11 0.10 -0.04 2.34 2.72 1iweA1 ALA 113 H -0.26 0.52 -0.04 -0.55 8.40 8.08 1iweA1 ALA 113 HA -0.47 0.02 0.37 -0.75 4.34 3.51 1iweA1 ALA 113 HB3 -1.23 0.01 0.06 -0.04 1.41 0.21 1iweA1 GLU 114 H 0.02 0.71 -0.03 -0.55 8.60 8.75 1iweA1 GLU 114 HA 0.14 -0.00 0.45 -0.75 4.29 4.12 1iweA1 GLU 114 HB2 0.10 0.11 0.18 -0.04 2.09 2.44 1iweA1 GLU 114 HB3 0.10 -0.04 0.05 -0.04 1.99 2.07 1iweA1 GLU 114 HG2 0.23 -0.05 0.06 -0.04 2.34 2.54 1iweA1 GLU 114 HG3 0.28 0.04 0.13 -0.04 2.34 2.75 1iweA1 LYS 115 H 0.01 0.51 -0.26 -0.55 8.42 8.12 1iweA1 LYS 115 HA 0.02 -0.01 0.44 -0.75 4.32 4.02 1iweA1 LYS 115 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 1iweA1 LYS 115 HB3 0.01 0.19 0.21 -0.04 1.79 2.15 1iweA1 LYS 115 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1iweA1 LYS 115 HG3 0.00 -0.05 0.08 -0.04 1.46 1.46 1iweA1 LYS 115 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1iweA1 LYS 115 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1iweA1 LYS 115 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1iweA1 LYS 115 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1iweA1 ASN 116 H -0.01 0.41 -0.26 -0.55 8.53 8.13 1iweA1 ASN 116 HA 0.07 0.09 0.63 -0.75 4.76 4.80 1iweA1 ASN 116 HB2 0.02 0.13 0.15 -0.04 2.88 3.13 1iweA1 ASN 116 HB3 0.20 -0.08 0.04 -0.04 2.79 2.91 1iweA1 ASN 116 HD21 -0.04 0.25 0.05 -0.04 7.03 7.25 1iweA1 ASN 116 HD22 0.08 0.01 -0.05 -0.04 7.74 7.73 1iweA1 GLU 117 H 0.06 0.35 -0.13 -0.55 8.60 8.34 1iweA1 GLU 117 HA 0.16 0.26 0.59 -0.75 4.29 4.54 1iweA1 GLU 117 HB2 0.13 0.12 0.24 -0.04 2.09 2.55 1iweA1 GLU 117 HB3 0.16 -0.04 0.05 -0.04 1.99 2.11 1iweA1 GLU 117 HG2 0.37 0.11 0.05 -0.04 2.34 2.83 1iweA1 GLU 117 HG3 0.18 0.14 -0.05 -0.04 2.34 2.57 1iweA1 LYS 118 H 0.06 0.44 -0.15 -0.55 8.42 8.22 1iweA1 LYS 118 HA 0.05 0.01 0.36 -0.75 4.32 3.98 1iweA1 LYS 118 HB2 0.02 0.21 0.10 -0.04 1.87 2.16 1iweA1 LYS 118 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 1iweA1 LYS 118 HG2 0.04 -0.07 0.07 -0.04 1.46 1.46 1iweA1 LYS 118 HG3 0.05 0.19 0.14 -0.04 1.46 1.80 1iweA1 LYS 118 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1iweA1 LYS 118 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 1iweA1 LYS 118 HE2 0.03 -0.05 0.06 -0.04 2.99 3.00 1iweA1 LYS 118 HE3 0.01 0.22 0.17 -0.04 2.99 3.36 1iweA1 LYS 119 H 0.07 0.18 -0.92 -0.55 8.42 7.19 1iweA1 LYS 119 HA -0.02 0.16 0.85 -0.75 4.32 4.56 1iweA1 LYS 119 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 1iweA1 LYS 119 HB3 -0.23 -0.05 0.18 -0.04 1.79 1.64 1iweA1 LYS 119 HG2 -0.11 -0.02 0.02 -0.04 1.46 1.32 1iweA1 LYS 119 HG3 -0.05 0.04 -0.04 -0.04 1.46 1.37 1iweA1 LYS 119 HD2 -0.19 -0.09 0.13 -0.04 1.69 1.50 1iweA1 LYS 119 HD3 -0.34 0.10 0.16 -0.04 1.68 1.56 1iweA1 LYS 119 HE2 -0.11 -0.05 0.05 -0.04 2.99 2.83 1iweA1 LYS 119 HE3 -0.08 0.01 0.03 -0.04 2.99 2.91 1iweA1 GLY 120 H 0.10 0.71 -0.16 -0.55 8.43 8.54 1iweA1 GLY 120 HA2 0.10 -0.03 0.27 -0.51 4.01 3.83 1iweA1 GLY 120 HA3 0.13 0.17 0.90 -0.51 4.01 4.70 1iweA1 LEU 121 H 0.21 0.45 0.06 -0.55 8.37 8.54 1iweA1 LEU 121 HA 0.13 0.05 0.39 -0.75 4.35 4.17 1iweA1 LEU 121 HB2 0.17 0.03 -0.07 -0.04 1.64 1.73 1iweA1 LEU 121 HB3 0.14 -0.09 -0.33 -0.04 1.64 1.33 1iweA1 LEU 121 HG 0.23 -0.10 -0.28 -0.04 1.64 1.45 1iweA1 LEU 121 HD13 0.04 0.03 -0.14 -0.04 0.93 0.82 1iweA1 LEU 121 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 1iweA1 LYS 122 H 0.13 0.26 0.25 -0.55 8.42 8.51 1iweA1 LYS 122 HA 0.19 0.07 0.92 -0.75 4.32 4.75 1iweA1 LYS 122 HB2 0.07 -0.07 0.03 -0.04 1.87 1.86 1iweA1 LYS 122 HB3 0.10 0.07 -0.09 -0.04 1.79 1.83 1iweA1 LYS 122 HG2 0.07 -0.01 0.02 -0.04 1.46 1.50 1iweA1 LYS 122 HG3 0.09 0.12 0.17 -0.04 1.46 1.81 1iweA1 LYS 122 HD2 0.06 -0.00 -0.25 -0.04 1.69 1.46 1iweA1 LYS 122 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.58 1iweA1 LYS 122 HE2 0.06 0.03 0.07 -0.04 2.99 3.10 1iweA1 LYS 122 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1iweA1 ASP 123 H 0.05 0.14 0.14 -0.55 8.40 8.18 1iweA1 ASP 123 HA -0.09 -0.03 0.32 -0.75 4.63 4.08 1iweA1 ASP 123 HB2 0.03 0.27 0.01 -0.04 2.71 2.98 1iweA1 ASP 123 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 1iweA1 TRP 124 H 0.19 0.04 -0.37 -0.55 7.97 7.28 1iweA1 TRP 124 HA -0.01 0.28 0.31 -0.75 4.62 4.45 1iweA1 TRP 124 HB2 -0.02 0.02 -0.08 -0.04 3.23 3.11 1iweA1 TRP 124 HB3 0.01 0.07 -0.12 -0.04 3.23 3.14 1iweA1 TRP 124 HD1 0.05 0.08 -0.17 -0.04 7.22 7.15 1iweA1 TRP 124 HE1 0.09 0.03 -0.09 -0.04 10.20 10.19 1iweA1 TRP 124 HE3 -0.04 0.04 -0.39 -0.04 7.59 7.16 1iweA1 TRP 124 HZ2 0.26 0.00 -0.03 -0.04 7.44 7.63 1iweA1 TRP 124 HZ3 -0.12 0.03 -0.11 -0.04 7.13 6.89 1iweA1 TRP 124 HH2 -0.03 -0.01 -0.07 -0.04 7.19 7.04 1iweA1 GLU 125 H -1.35 0.04 -0.14 -0.55 8.60 6.61 1iweA1 GLU 125 HA -0.52 0.08 0.35 -0.75 4.29 3.44 1iweA1 GLU 125 HB2 -0.51 0.11 0.08 -0.04 2.09 1.72 1iweA1 GLU 125 HB3 -1.60 -0.06 0.07 -0.04 1.99 0.37 1iweA1 GLU 125 HG2 -0.34 0.11 -0.25 -0.04 2.34 1.82 1iweA1 GLU 125 HG3 -0.37 0.04 -0.05 -0.04 2.34 1.92 1iweA1 LYS 126 H -0.18 0.16 -0.71 -0.55 8.42 7.13 1iweA1 LYS 126 HA -0.08 0.13 0.57 -0.75 4.32 4.19 1iweA1 LYS 126 HB2 -0.05 0.21 0.06 -0.04 1.87 2.05 1iweA1 LYS 126 HB3 -0.04 0.00 0.13 -0.04 1.79 1.84 1iweA1 LYS 126 HG2 -0.09 0.02 -0.04 -0.04 1.46 1.31 1iweA1 LYS 126 HG3 -0.15 -0.18 -0.08 -0.04 1.46 1.01 1iweA1 LYS 126 HD2 -0.07 -0.07 0.00 -0.04 1.69 1.52 1iweA1 LYS 126 HD3 -0.05 0.02 0.04 -0.04 1.68 1.65 1iweA1 LYS 126 HE2 -0.03 0.08 0.03 -0.04 2.99 3.02 1iweA1 LYS 126 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1iweA1 ARG 127 H 0.01 0.49 -0.25 -0.55 8.46 8.16 1iweA1 ARG 127 HA 0.03 0.17 0.81 -0.75 4.34 4.60 1iweA1 ARG 127 HB2 0.04 0.10 0.28 -0.04 1.90 2.28 1iweA1 ARG 127 HB3 0.03 0.03 -0.06 -0.04 1.80 1.76 1iweA1 ARG 127 HG2 0.07 -0.00 0.07 -0.04 1.67 1.77 1iweA1 ARG 127 HG3 0.08 -0.11 -0.01 -0.04 1.67 1.59 1iweA1 ARG 127 HD2 0.03 0.28 0.09 -0.04 3.22 3.58 1iweA1 ARG 127 HD3 0.03 0.02 0.05 -0.04 3.22 3.29 1iweA1 LEU 128 H 0.04 0.24 -0.06 -0.55 8.37 8.04 1iweA1 LEU 128 HA 0.06 0.25 1.09 -0.75 4.35 5.00 1iweA1 LEU 128 HB2 0.24 -0.01 -0.05 -0.04 1.64 1.78 1iweA1 LEU 128 HB3 0.18 -0.02 0.09 -0.04 1.64 1.85 1iweA1 LEU 128 HG 0.04 0.04 -0.32 -0.04 1.64 1.36 1iweA1 LEU 128 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1iweA1 LEU 128 HD23 0.18 -0.05 -0.14 -0.04 0.89 0.84 1iweA1 ILE 129 H 0.04 0.74 0.39 -0.55 8.25 8.88 1iweA1 ILE 129 HA -0.02 0.44 1.06 -0.75 4.18 4.90 1iweA1 ILE 129 HB -0.10 -0.02 0.04 -0.04 1.89 1.77 1iweA1 ILE 129 HG12 -0.10 0.06 -0.09 -0.04 1.49 1.32 1iweA1 ILE 129 HG13 -0.03 0.03 -0.45 -0.04 1.21 0.71 1iweA1 ILE 129 HG23 -0.30 -0.03 -0.24 -0.04 0.93 0.32 1iweA1 ILE 129 HD13 -0.15 -0.02 -0.14 -0.04 0.88 0.54 1iweA1 ILE 130 H -0.03 0.78 0.32 -0.55 8.25 8.77 1iweA1 ILE 130 HA -0.26 0.10 1.12 -0.75 4.18 4.39 1iweA1 ILE 130 HB -0.04 0.03 -0.04 -0.04 1.89 1.80 1iweA1 ILE 130 HG12 -0.12 -0.03 -0.14 -0.04 1.49 1.16 1iweA1 ILE 130 HG13 -0.05 0.03 -0.48 -0.04 1.21 0.67 1iweA1 ILE 130 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.63 1iweA1 ILE 130 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.64 1iweA1 SER 131 H -0.36 0.76 0.32 -0.55 8.46 8.64 1iweA1 SER 131 HA 0.12 0.11 0.60 -0.75 4.49 4.57 1iweA1 SER 131 HB2 0.08 0.09 0.22 -0.04 3.95 4.30 1iweA1 SER 131 HB3 -0.13 0.14 0.05 -0.04 3.93 3.95 1iweA1 ASP 132 H 0.06 0.45 0.44 -0.55 8.40 8.80 1iweA1 ASP 132 HA 0.00 0.13 0.45 -0.75 4.63 4.46 1iweA1 ASP 132 HB2 0.02 -0.07 0.11 -0.04 2.71 2.73 1iweA1 ASP 132 HB3 0.03 0.13 0.03 -0.04 2.70 2.85 1iweA1 ARG 133 H 0.04 -0.00 -0.51 -0.55 8.46 7.43 1iweA1 ARG 133 HA 0.02 0.14 0.83 -0.75 4.34 4.58 1iweA1 ARG 133 HB2 0.07 -0.06 0.07 -0.04 1.90 1.94 1iweA1 ARG 133 HB3 0.08 0.10 0.13 -0.04 1.80 2.07 1iweA1 ARG 133 HG2 0.05 0.07 -0.01 -0.04 1.67 1.75 1iweA1 ARG 133 HG3 0.06 -0.15 -0.07 -0.04 1.67 1.48 1iweA1 ARG 133 HD2 0.09 -0.07 0.03 -0.04 3.22 3.22 1iweA1 ARG 133 HD3 0.08 0.09 0.01 -0.04 3.22 3.36 1iweA1 ALA 134 H -0.01 0.31 -0.12 -0.55 8.40 8.03 1iweA1 ALA 134 HA 0.05 0.39 0.61 -0.75 4.34 4.64 1iweA1 ALA 134 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1iweA1 HIS 135 H 0.14 0.36 0.26 -0.55 8.41 8.63 1iweA1 HIS 135 HA -0.04 0.08 0.72 -0.75 4.63 4.63 1iweA1 HIS 135 HB2 -0.15 0.01 0.08 -0.04 3.26 3.16 1iweA1 HIS 135 HB3 -0.12 -0.02 0.02 -0.04 3.20 3.03 1iweA1 HIS 135 HD2 0.01 0.23 0.04 -0.04 6.97 7.19 1iweA1 HIS 135 HE1 0.05 0.06 -0.08 -0.04 7.75 7.74 1iweA1 LEU 136 H -0.12 0.66 0.35 -0.55 8.37 8.72 1iweA1 LEU 136 HA -0.22 0.17 0.95 -0.75 4.35 4.50 1iweA1 LEU 136 HB2 -0.55 -0.00 0.05 -0.04 1.64 1.09 1iweA1 LEU 136 HB3 -0.59 -0.03 -0.08 -0.04 1.64 0.90 1iweA1 LEU 136 HG -0.07 -0.04 -0.30 -0.04 1.64 1.19 1iweA1 LEU 136 HD13 0.20 -0.01 -0.22 -0.04 0.93 0.86 1iweA1 LEU 136 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 1iweA1 VAL 137 H -0.22 0.90 0.15 -0.55 8.24 8.52 1iweA1 VAL 137 HA -0.15 0.08 0.66 -0.75 4.13 3.97 1iweA1 VAL 137 HB 0.01 -0.10 -0.23 -0.04 2.12 1.76 1iweA1 VAL 137 HG13 -0.02 0.04 -0.18 -0.04 0.97 0.77 1iweA1 VAL 137 HG23 -0.17 -0.01 -0.36 -0.04 0.95 0.37 1iweA1 PHE 138 H 0.21 0.15 0.11 -0.55 8.34 8.26 1iweA1 PHE 138 HA -0.04 0.22 0.75 -0.75 4.62 4.80 1iweA1 PHE 138 HB2 -1.41 -0.02 0.07 -0.04 3.15 1.75 1iweA1 PHE 138 HB3 -0.59 -0.09 0.12 -0.04 3.06 2.45 1iweA1 PHE 138 HD2 -0.08 -0.02 -0.01 -0.04 7.28 7.13 1iweA1 PHE 138 HE2 0.26 0.01 -0.03 -0.04 7.38 7.58 1iweA1 PHE 138 HZ 0.36 0.03 -0.07 -0.04 7.32 7.59 1iweA1 ASP 139 H 0.18 0.21 0.16 -0.55 8.40 8.40 1iweA1 ASP 139 HA 0.19 0.13 0.43 -0.75 4.63 4.63 1iweA1 ASP 139 HB2 0.20 -0.03 0.14 -0.04 2.71 2.98 1iweA1 ASP 139 HB3 0.15 0.08 0.05 -0.04 2.70 2.94 1iweA1 PHE 140 H -0.25 0.11 -0.14 -0.55 8.34 7.51 1iweA1 PHE 140 HA -0.02 0.14 0.44 -0.75 4.62 4.42 1iweA1 PHE 140 HB2 -0.14 0.10 -0.01 -0.04 3.15 3.06 1iweA1 PHE 140 HB3 -0.07 0.04 0.02 -0.04 3.06 3.01 1iweA1 PHE 140 HD2 -0.41 -0.02 -0.18 -0.04 7.28 6.63 1iweA1 PHE 140 HE2 -1.29 0.05 -0.08 -0.04 7.38 6.02 1iweA1 PHE 140 HZ -0.73 0.08 -0.12 -0.04 7.32 6.52 1iweA1 HIS 141 H -0.48 0.12 -0.48 -0.55 8.41 7.03 1iweA1 HIS 141 HA -0.07 0.09 0.39 -0.75 4.63 4.29 1iweA1 HIS 141 HB2 -0.21 0.20 0.14 -0.04 3.26 3.36 1iweA1 HIS 141 HB3 -0.11 0.07 0.01 -0.04 3.20 3.12 1iweA1 HIS 141 HD2 0.03 -0.00 -0.10 -0.04 6.97 6.85 1iweA1 HIS 141 HE1 0.13 0.09 0.09 -0.04 7.75 8.02 1iweA1 GLN 142 H -0.01 0.38 -0.30 -0.55 8.47 8.00 1iweA1 GLN 142 HA -0.04 -0.14 0.14 -0.75 4.36 3.57 1iweA1 GLN 142 HB2 -0.05 0.16 0.10 -0.04 2.15 2.32 1iweA1 GLN 142 HB3 -0.10 0.12 -0.01 -0.04 2.02 1.99 1iweA1 GLN 142 HG2 -0.16 0.06 -0.34 -0.04 2.40 1.92 1iweA1 GLN 142 HG3 -0.12 0.10 -0.05 -0.04 2.39 2.28 1iweA1 GLN 142 HE21 -0.63 -0.04 0.00 -0.04 6.97 6.26 1iweA1 GLN 142 HE22 -0.38 0.23 0.02 -0.04 7.69 7.52 1iweA1 ALA 143 H 0.02 0.33 -0.16 -0.55 8.40 8.05 1iweA1 ALA 143 HA 0.00 0.08 0.45 -0.75 4.34 4.12 1iweA1 ALA 143 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1iweA1 VAL 144 H -0.00 0.68 -0.09 -0.55 8.24 8.28 1iweA1 VAL 144 HA -0.22 0.07 0.41 -0.75 4.13 3.64 1iweA1 VAL 144 HB -0.04 0.02 0.13 -0.04 2.12 2.19 1iweA1 VAL 144 HG13 -0.75 -0.01 -0.07 -0.04 0.97 0.11 1iweA1 VAL 144 HG23 -0.06 0.09 0.04 -0.04 0.95 0.98 1iweA1 ASP 145 H -0.03 0.44 -0.35 -0.55 8.40 7.91 1iweA1 ASP 145 HA -0.02 0.00 0.38 -0.75 4.63 4.24 1iweA1 ASP 145 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1iweA1 ASP 145 HB3 -0.02 0.36 0.13 -0.04 2.70 3.14 1iweA1 GLY 146 H -0.02 0.49 -0.14 -0.55 8.43 8.21 1iweA1 GLY 146 HA2 0.00 -0.04 0.47 -0.51 4.01 3.93 1iweA1 GLY 146 HA3 -0.00 0.13 0.34 -0.51 4.01 3.97 1iweA1 LEU 147 H -0.03 0.64 -0.09 -0.55 8.37 8.35 1iweA1 LEU 147 HA 0.03 0.02 0.41 -0.75 4.35 4.05 1iweA1 LEU 147 HB2 -0.05 0.15 0.19 -0.04 1.64 1.90 1iweA1 LEU 147 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 1iweA1 LEU 147 HG 0.08 -0.02 -0.02 -0.04 1.64 1.65 1iweA1 LEU 147 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1iweA1 LEU 147 HD23 0.08 -0.00 -0.14 -0.04 0.89 0.78 1iweA1 GLN 148 H -0.04 0.85 -0.00 -0.55 8.47 8.73 1iweA1 GLN 148 HA 0.11 0.06 0.45 -0.75 4.36 4.23 1iweA1 GLN 148 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 1iweA1 GLN 148 HB3 0.07 -0.04 0.07 -0.04 2.02 2.08 1iweA1 GLN 148 HG2 0.22 0.02 0.04 -0.04 2.40 2.64 1iweA1 GLN 148 HG3 -0.21 0.20 0.11 -0.04 2.39 2.45 1iweA1 GLN 148 HE21 0.16 -0.04 -0.04 -0.04 6.97 7.01 1iweA1 GLN 148 HE22 0.44 0.07 -0.01 -0.04 7.69 8.14 1iweA1 GLU 149 H 0.02 0.41 -0.31 -0.55 8.60 8.17 1iweA1 GLU 149 HA 0.03 -0.06 0.53 -0.75 4.29 4.03 1iweA1 GLU 149 HB2 0.02 0.14 0.23 -0.04 2.09 2.44 1iweA1 GLU 149 HB3 0.02 0.19 0.19 -0.04 1.99 2.35 1iweA1 GLU 149 HG2 0.02 0.07 0.05 -0.04 2.34 2.43 1iweA1 GLU 149 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1iweA1 VAL 150 H 0.03 0.71 0.04 -0.55 8.24 8.46 1iweA1 VAL 150 HA 0.03 0.00 0.38 -0.75 4.13 3.78 1iweA1 VAL 150 HB 0.03 0.14 0.17 -0.04 2.12 2.42 1iweA1 VAL 150 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1iweA1 VAL 150 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 1iweA1 GLN 151 H 0.05 0.47 -0.32 -0.55 8.47 8.12 1iweA1 GLN 151 HA 0.05 0.04 0.45 -0.75 4.36 4.15 1iweA1 GLN 151 HB2 0.09 0.04 0.12 -0.04 2.15 2.37 1iweA1 GLN 151 HB3 0.08 0.14 0.26 -0.04 2.02 2.45 1iweA1 GLN 151 HG2 0.05 -0.03 -0.26 -0.04 2.40 2.12 1iweA1 GLN 151 HG3 0.06 -0.02 0.02 -0.04 2.39 2.41 1iweA1 GLN 151 HE21 0.09 -0.00 0.02 -0.04 6.97 7.03 1iweA1 GLN 151 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 1iweA1 ARG 152 H 0.05 0.62 0.03 -0.55 8.46 8.61 1iweA1 ARG 152 HA 0.04 0.00 0.47 -0.75 4.34 4.10 1iweA1 ARG 152 HB2 0.04 -0.02 0.21 -0.04 1.90 2.10 1iweA1 ARG 152 HB3 0.04 0.13 0.13 -0.04 1.80 2.06 1iweA1 ARG 152 HG2 0.03 -0.01 0.10 -0.04 1.67 1.75 1iweA1 ARG 152 HG3 0.04 0.15 0.16 -0.04 1.67 1.98 1iweA1 ARG 152 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 1iweA1 ARG 152 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1iweA1 GLN 153 H 0.04 0.45 -0.46 -0.55 8.47 7.96 1iweA1 GLN 153 HA 0.03 -0.05 0.44 -0.75 4.36 4.03 1iweA1 GLN 153 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.05 1iweA1 GLN 153 HB3 0.03 0.11 0.03 -0.04 2.02 2.15 1iweA1 GLN 153 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.30 1iweA1 GLN 153 HG3 0.02 0.06 -0.08 -0.04 2.39 2.35 1iweA1 GLN 153 HE21 0.02 0.04 -0.06 -0.04 6.97 6.94 1iweA1 GLN 153 HE22 0.03 -0.07 -0.05 -0.04 7.69 7.56 1iweA1 ALA 154 H 0.03 0.36 -0.20 -0.55 8.40 8.05 1iweA1 ALA 154 HA 0.02 0.14 0.79 -0.75 4.34 4.53 1iweA1 ALA 154 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 1iweA1 GLN 155 H 0.03 0.45 0.10 -0.55 8.47 8.50 1iweA1 GLN 155 HA 0.02 0.15 0.73 -0.75 4.36 4.50 1iweA1 GLN 155 HB2 0.03 -0.01 0.16 -0.04 2.15 2.28 1iweA1 GLN 155 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1iweA1 GLN 155 HG2 0.03 0.03 0.05 -0.04 2.40 2.47 1iweA1 GLN 155 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 1iweA1 GLN 155 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 1iweA1 GLN 155 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.55 1iweA1 GLU 156 H 0.03 0.22 0.07 -0.55 8.60 8.38 1iweA1 GLU 156 HA 0.02 0.17 0.74 -0.75 4.29 4.47 1iweA1 GLU 156 HB2 0.04 0.23 0.18 -0.04 2.09 2.50 1iweA1 GLU 156 HB3 0.04 -0.02 0.15 -0.04 1.99 2.11 1iweA1 GLU 156 HG2 0.03 0.01 -0.01 -0.04 2.34 2.32 1iweA1 GLU 156 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 1iweA1 GLY 157 H 0.03 0.00 -0.55 -0.55 8.43 7.36 1iweA1 GLY 157 HA2 0.02 0.28 0.25 -0.51 4.01 4.05 1iweA1 GLY 157 HA3 0.02 0.04 0.35 -0.51 4.01 3.90 1iweA1 LYS 158 H 0.04 0.32 -0.23 -0.55 8.42 8.00 1iweA1 LYS 158 HA 0.03 -0.03 0.48 -0.75 4.32 4.05 1iweA1 LYS 158 HB2 0.03 0.18 -0.13 -0.04 1.87 1.91 1iweA1 LYS 158 HB3 0.06 -0.00 -0.10 -0.04 1.79 1.71 1iweA1 LYS 158 HG2 0.15 0.04 -0.26 -0.04 1.46 1.34 1iweA1 LYS 158 HG3 0.01 -0.04 0.02 -0.04 1.46 1.40 1iweA1 LYS 158 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1iweA1 LYS 158 HD3 0.09 -0.01 -0.06 -0.04 1.68 1.66 1iweA1 LYS 158 HE2 0.10 -0.00 -0.08 -0.04 2.99 2.97 1iweA1 LYS 158 HE3 -0.21 -0.04 -0.03 -0.04 2.99 2.67 1iweA1 ASN 159 H 0.06 0.09 0.01 -0.55 8.53 8.15 1iweA1 ASN 159 HA 0.08 0.29 0.90 -0.75 4.76 5.28 1iweA1 ASN 159 HB2 0.05 -0.25 0.26 -0.04 2.88 2.90 1iweA1 ASN 159 HB3 0.05 0.16 -0.05 -0.04 2.79 2.90 1iweA1 ASN 159 HD21 0.04 0.09 -0.08 -0.04 7.03 7.03 1iweA1 ASN 159 HD22 0.07 0.07 -0.64 -0.04 7.74 7.20 1iweA1 ILE 160 H 0.07 0.05 0.18 -0.55 8.25 8.00 1iweA1 ILE 160 HA 0.36 0.28 0.66 -0.75 4.18 4.72 1iweA1 ILE 160 HB 0.03 -0.18 0.12 -0.04 1.89 1.82 1iweA1 ILE 160 HG12 -0.23 0.14 -0.06 -0.04 1.49 1.30 1iweA1 ILE 160 HG13 -0.03 -0.07 -0.02 -0.04 1.21 1.04 1iweA1 ILE 160 HG23 0.05 0.03 -0.05 -0.04 0.93 0.92 1iweA1 ILE 160 HD13 -0.09 0.00 0.04 -0.04 0.88 0.79 1iweA1 GLY 161 H 0.06 -0.00 0.07 -0.55 8.43 8.01 1iweA1 GLY 161 HA2 0.03 0.07 0.31 -0.51 4.01 3.92 1iweA1 GLY 161 HA3 0.04 0.03 0.70 -0.51 4.01 4.27 1iweA1 THR 162 H 0.04 -0.09 0.07 -0.55 8.28 7.75 1iweA1 THR 162 HA 0.04 0.16 0.42 -0.75 4.39 4.26 1iweA1 THR 162 HB 0.02 0.06 0.11 -0.04 4.32 4.47 1iweA1 THR 162 HG23 0.01 -0.34 0.10 -0.04 1.22 0.95 1iweA1 THR 163 H 0.03 0.05 0.17 -0.55 8.28 7.98 1iweA1 THR 163 HA 0.02 0.27 0.56 -0.75 4.39 4.48 1iweA1 THR 163 HB 0.01 0.13 0.12 -0.04 4.32 4.54 1iweA1 THR 163 HG23 0.05 0.06 0.08 -0.04 1.22 1.36 1iweA1 LYS 164 H 0.00 -0.07 -0.41 -0.55 8.42 7.39 1iweA1 LYS 164 HA -0.01 -0.08 0.21 -0.75 4.32 3.68 1iweA1 LYS 164 HB2 -0.01 0.28 -0.16 -0.04 1.87 1.94 1iweA1 LYS 164 HB3 -0.02 0.02 0.17 -0.04 1.79 1.93 1iweA1 LYS 164 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 1iweA1 LYS 164 HG3 0.01 0.06 -0.29 -0.04 1.46 1.19 1iweA1 LYS 164 HD2 0.00 0.08 -0.11 -0.04 1.69 1.62 1iweA1 LYS 164 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1iweA1 LYS 164 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1iweA1 LYS 164 HE3 0.01 0.05 -0.04 -0.04 2.99 2.98 1iweA1 LYS 165 H -0.03 -0.09 -0.28 -0.55 8.42 7.47 1iweA1 LYS 165 HA -0.11 0.34 0.73 -0.75 4.32 4.52 1iweA1 LYS 165 HB2 -0.04 -0.17 -0.05 -0.04 1.87 1.57 1iweA1 LYS 165 HB3 -0.09 -0.06 0.02 -0.04 1.79 1.62 1iweA1 LYS 165 HG2 -0.06 0.21 -0.20 -0.04 1.46 1.37 1iweA1 LYS 165 HG3 -0.07 0.09 -0.20 -0.04 1.46 1.24 1iweA1 LYS 165 HD2 -0.17 -0.13 -0.01 -0.04 1.69 1.34 1iweA1 LYS 165 HD3 -0.14 0.08 -0.01 -0.04 1.68 1.56 1iweA1 LYS 165 HE2 -0.15 0.06 -0.03 -0.04 2.99 2.83 1iweA1 LYS 165 HE3 -0.14 -0.04 -0.01 -0.04 2.99 2.76 1iweA1 GLY 166 H -0.04 0.03 -0.27 -0.55 8.43 7.60 1iweA1 GLY 166 HA2 -0.03 0.14 0.17 -0.51 4.01 3.78 1iweA1 GLY 166 HA3 -0.05 0.11 0.01 -0.51 4.01 3.57 1iweA1 ILE 167 H -0.03 -0.03 -0.29 -0.55 8.25 7.35 1iweA1 ILE 167 HA -0.11 0.16 0.29 -0.75 4.18 3.77 1iweA1 ILE 167 HB 0.06 -0.06 0.11 -0.04 1.89 1.95 1iweA1 ILE 167 HG12 -0.01 -0.08 -0.08 -0.04 1.49 1.28 1iweA1 ILE 167 HG13 0.04 -0.04 0.01 -0.04 1.21 1.18 1iweA1 ILE 167 HG23 0.21 0.03 -0.10 -0.04 0.93 1.02 1iweA1 ILE 167 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.74 1iweA1 GLY 168 H 0.03 0.02 -0.04 -0.55 8.43 7.90 1iweA1 GLY 168 HA2 0.13 0.09 0.39 -0.51 4.01 4.10 1iweA1 GLY 168 HA3 0.05 0.11 0.30 -0.51 4.01 3.96 1iweA1 PRO 169 HA 0.08 0.11 0.41 -0.51 4.44 4.53 1iweA1 PRO 169 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 1iweA1 PRO 169 HB3 0.20 0.07 0.07 -0.04 2.02 2.32 1iweA1 PRO 169 HG2 0.01 0.10 0.06 -0.04 2.03 2.17 1iweA1 PRO 169 HG3 0.03 0.10 -0.02 -0.04 2.03 2.10 1iweA1 PRO 169 HD2 -0.03 -0.08 -0.47 -0.04 3.68 3.06 1iweA1 PRO 169 HD3 0.01 0.02 0.04 -0.04 3.65 3.68 1iweA1 THR 170 H -0.27 0.46 -0.30 -0.55 8.28 7.62 1iweA1 THR 170 HA -0.89 0.02 0.47 -0.75 4.39 3.23 1iweA1 THR 170 HB -0.41 0.10 0.10 -0.04 4.32 4.07 1iweA1 THR 170 HG23 -0.33 0.02 -0.24 -0.04 1.22 0.63 1iweA1 TYR 171 H -0.06 0.49 -0.06 -0.55 8.29 8.11 1iweA1 TYR 171 HA -0.11 0.06 0.51 -0.75 4.56 4.27 1iweA1 TYR 171 HB2 -0.04 0.03 0.17 -0.04 3.06 3.18 1iweA1 TYR 171 HB3 -0.04 0.05 0.06 -0.04 2.98 3.01 1iweA1 TYR 171 HD2 -0.07 -0.03 -0.06 -0.04 7.15 6.95 1iweA1 TYR 171 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 1iweA1 SER 172 H 0.06 0.37 -0.25 -0.55 8.46 8.10 1iweA1 SER 172 HA 0.08 0.08 0.49 -0.75 4.49 4.38 1iweA1 SER 172 HB2 0.11 0.09 0.18 -0.04 3.95 4.30 1iweA1 SER 172 HB3 0.10 0.00 0.00 -0.04 3.93 3.99 1iweA1 SER 173 H 0.09 0.53 -0.06 -0.55 8.46 8.47 1iweA1 SER 173 HA 0.17 0.05 0.40 -0.75 4.49 4.36 1iweA1 SER 173 HB2 0.16 0.17 0.20 -0.04 3.95 4.44 1iweA1 SER 173 HB3 0.31 -0.10 0.01 -0.04 3.93 4.12 1iweA1 LYS 174 H 0.02 0.42 -0.28 -0.55 8.42 8.02 1iweA1 LYS 174 HA 0.07 0.00 0.42 -0.75 4.32 4.06 1iweA1 LYS 174 HB2 -0.39 0.01 0.13 -0.04 1.87 1.57 1iweA1 LYS 174 HB3 -0.06 0.12 0.21 -0.04 1.79 2.02 1iweA1 LYS 174 HG2 -0.15 0.03 -0.17 -0.04 1.46 1.13 1iweA1 LYS 174 HG3 -0.76 -0.01 0.01 -0.04 1.46 0.66 1iweA1 LYS 174 HD2 -0.75 -0.02 -0.00 -0.04 1.69 0.88 1iweA1 LYS 174 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1iweA1 LYS 174 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 1iweA1 LYS 174 HE3 -0.14 0.01 -0.01 -0.04 2.99 2.81 1iweA1 ALA 175 H 0.04 0.51 -0.12 -0.55 8.40 8.28 1iweA1 ALA 175 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1iweA1 ALA 175 HB3 0.04 0.02 0.14 -0.04 1.41 1.56 1iweA1 ALA 176 H 0.07 0.31 -0.38 -0.55 8.40 7.86 1iweA1 ALA 176 HA 0.05 0.08 0.51 -0.75 4.34 4.22 1iweA1 ALA 176 HB3 0.07 -0.03 0.11 -0.04 1.41 1.52 1iweA1 ARG 177 H 0.09 0.34 -0.49 -0.55 8.46 7.85 1iweA1 ARG 177 HA 0.14 0.05 0.34 -0.75 4.34 4.12 1iweA1 ARG 177 HB2 0.06 0.17 0.14 -0.04 1.90 2.23 1iweA1 ARG 177 HB3 0.08 -0.09 0.22 -0.04 1.80 1.97 1iweA1 ARG 177 HG2 0.06 -0.10 0.00 -0.04 1.67 1.59 1iweA1 ARG 177 HG3 0.08 0.13 -0.01 -0.04 1.67 1.82 1iweA1 ARG 177 HD2 0.05 0.34 -0.12 -0.04 3.22 3.44 1iweA1 ARG 177 HD3 0.05 0.12 -0.50 -0.04 3.22 2.85 1iweA1 THR 178 H 0.12 0.22 -0.18 -0.55 8.28 7.90 1iweA1 THR 178 HA 0.08 0.17 0.74 -0.75 4.39 4.62 1iweA1 THR 178 HB 0.14 -0.08 -0.01 -0.04 4.32 4.33 1iweA1 THR 178 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.22 1iweA1 GLY 179 H 0.20 0.23 -0.10 -0.55 8.43 8.22 1iweA1 GLY 179 HA2 0.32 -0.02 0.36 -0.51 4.01 4.15 1iweA1 GLY 179 HA3 0.30 0.00 0.14 -0.51 4.01 3.95 1iweA1 LEU 180 H 0.29 0.10 0.20 -0.55 8.37 8.42 1iweA1 LEU 180 HA 0.10 0.23 0.83 -0.75 4.35 4.75 1iweA1 LEU 180 HB2 0.61 -0.08 0.05 -0.04 1.64 2.17 1iweA1 LEU 180 HB3 0.43 -0.01 0.03 -0.04 1.64 2.05 1iweA1 LEU 180 HG 0.19 0.06 -0.21 -0.04 1.64 1.64 1iweA1 LEU 180 HD13 -0.34 -0.03 -0.15 -0.04 0.93 0.37 1iweA1 LEU 180 HD23 0.06 0.05 -0.07 -0.04 0.89 0.89 1iweA1 ARG 181 H 0.04 0.12 0.15 -0.55 8.46 8.21 1iweA1 ARG 181 HA -0.15 0.20 1.02 -0.75 4.34 4.66 1iweA1 ARG 181 HB2 -0.08 -0.13 0.02 -0.04 1.90 1.67 1iweA1 ARG 181 HB3 -0.15 0.20 -0.11 -0.04 1.80 1.70 1iweA1 ARG 181 HG2 -1.27 0.02 -0.37 -0.04 1.67 0.01 1iweA1 ARG 181 HG3 -0.32 -0.05 -0.20 -0.04 1.67 1.06 1iweA1 ARG 181 HD2 -0.12 0.27 -0.06 -0.04 3.22 3.27 1iweA1 ARG 181 HD3 -0.13 0.03 -0.08 -0.04 3.22 3.00 1iweA1 ILE 182 H -0.05 0.74 0.13 -0.55 8.25 8.52 1iweA1 ILE 182 HA -0.02 -0.01 0.34 -0.75 4.18 3.73 1iweA1 ILE 182 HB -0.02 0.00 0.11 -0.04 1.89 1.94 1iweA1 ILE 182 HG12 -0.05 0.17 -0.02 -0.04 1.49 1.55 1iweA1 ILE 182 HG13 -0.05 0.09 -0.06 -0.04 1.21 1.15 1iweA1 ILE 182 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 1iweA1 ILE 182 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 1iweA1 CYS 183 H -0.00 0.49 -0.03 -0.55 8.50 8.41 1iweA1 CYS 183 HA 0.01 0.08 0.37 -0.75 4.58 4.29 1iweA1 CYS 183 HB2 0.03 -0.01 0.02 -0.04 2.97 2.96 1iweA1 CYS 183 HB3 0.02 0.00 0.11 -0.04 2.97 3.06 1iweA1 ASP 184 H 0.05 0.14 -0.40 -0.55 8.40 7.64 1iweA1 ASP 184 HA 0.11 0.04 0.41 -0.75 4.63 4.44 1iweA1 ASP 184 HB2 0.28 0.14 0.16 -0.04 2.71 3.24 1iweA1 ASP 184 HB3 0.37 0.00 0.01 -0.04 2.70 3.04 1iweA1 LEU 185 H -0.00 0.44 -0.10 -0.55 8.37 8.16 1iweA1 LEU 185 HA -1.09 -0.05 0.30 -0.75 4.35 2.76 1iweA1 LEU 185 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.52 1iweA1 LEU 185 HB3 -0.11 0.15 0.07 -0.04 1.64 1.71 1iweA1 LEU 185 HG -0.23 -0.10 -0.04 -0.04 1.64 1.22 1iweA1 LEU 185 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1iweA1 LEU 185 HD23 -0.29 0.03 -0.05 -0.04 0.89 0.53 1iweA1 LEU 186 H -0.04 0.41 -0.20 -0.55 8.37 8.00 1iweA1 LEU 186 HA -0.01 0.07 0.54 -0.75 4.35 4.19 1iweA1 LEU 186 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1iweA1 LEU 186 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 1iweA1 LEU 186 HG -0.00 0.05 0.05 -0.04 1.64 1.70 1iweA1 LEU 186 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1iweA1 LEU 186 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1iweA1 SER 187 H 0.01 0.27 -0.74 -0.55 8.46 7.46 1iweA1 SER 187 HA 0.04 0.07 0.58 -0.75 4.49 4.43 1iweA1 SER 187 HB2 0.05 0.29 0.19 -0.04 3.95 4.44 1iweA1 SER 187 HB3 0.08 0.06 0.16 -0.04 3.93 4.19 1iweA1 ASP 188 H 0.07 0.09 0.15 -0.55 8.40 8.15 1iweA1 ASP 188 HA 0.09 0.08 0.49 -0.75 4.63 4.54 1iweA1 ASP 188 HB2 0.06 0.11 0.18 -0.04 2.71 3.02 1iweA1 ASP 188 HB3 0.07 -0.01 0.21 -0.04 2.70 2.92 1iweA1 PHE 189 H 0.23 0.19 0.26 -0.55 8.34 8.46 1iweA1 PHE 189 HA 0.12 0.20 0.47 -0.75 4.62 4.66 1iweA1 PHE 189 HB2 0.00 0.17 0.18 -0.04 3.15 3.46 1iweA1 PHE 189 HB3 0.03 -0.05 0.08 -0.04 3.06 3.09 1iweA1 PHE 189 HD2 -0.04 0.11 -0.03 -0.04 7.28 7.29 1iweA1 PHE 189 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 1iweA1 PHE 189 HZ 0.01 0.18 0.06 -0.04 7.32 7.52 1iweA1 ASP 190 H 0.15 0.10 -0.06 -0.55 8.40 8.05 1iweA1 ASP 190 HA 0.07 0.10 0.47 -0.75 4.63 4.52 1iweA1 ASP 190 HB2 0.07 -0.04 0.10 -0.04 2.71 2.80 1iweA1 ASP 190 HB3 0.05 0.06 0.00 -0.04 2.70 2.78 1iweA1 GLU 191 H 0.06 0.07 -0.21 -0.55 8.60 7.97 1iweA1 GLU 191 HA 0.02 0.07 0.39 -0.75 4.29 4.01 1iweA1 GLU 191 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 1iweA1 GLU 191 HB3 0.07 0.10 0.11 -0.04 1.99 2.22 1iweA1 GLU 191 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 1iweA1 GLU 191 HG3 0.05 0.03 -0.28 -0.04 2.34 2.10 1iweA1 PHE 192 H 0.11 0.51 -0.23 -0.55 8.34 8.18 1iweA1 PHE 192 HA -0.04 0.01 0.33 -0.75 4.62 4.16 1iweA1 PHE 192 HB2 -0.07 0.27 -0.00 -0.04 3.15 3.31 1iweA1 PHE 192 HB3 -0.42 0.02 0.17 -0.04 3.06 2.78 1iweA1 PHE 192 HD2 -0.37 0.01 -0.23 -0.04 7.28 6.65 1iweA1 PHE 192 HE2 -0.00 -0.05 -0.11 -0.04 7.38 7.19 1iweA1 PHE 192 HZ 0.40 -0.05 -0.09 -0.04 7.32 7.54 1iweA1 SER 193 H -0.22 0.90 -0.05 -0.55 8.46 8.55 1iweA1 SER 193 HA -0.27 -0.07 0.37 -0.75 4.49 3.77 1iweA1 SER 193 HB2 -0.08 0.11 0.21 -0.04 3.95 4.14 1iweA1 SER 193 HB3 -0.06 -0.09 0.03 -0.04 3.93 3.77 1iweA1 ALA 194 H -0.07 0.58 -0.27 -0.55 8.40 8.09 1iweA1 ALA 194 HA -0.04 -0.04 0.41 -0.75 4.34 3.91 1iweA1 ALA 194 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1iweA1 ARG 195 H -0.13 0.56 -0.11 -0.55 8.46 8.22 1iweA1 ARG 195 HA -0.09 0.02 0.51 -0.75 4.34 4.03 1iweA1 ARG 195 HB2 -0.22 0.07 0.18 -0.04 1.90 1.89 1iweA1 ARG 195 HB3 -0.08 0.01 0.03 -0.04 1.80 1.72 1iweA1 ARG 195 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.60 1iweA1 ARG 195 HG3 -0.04 0.27 0.10 -0.04 1.67 1.96 1iweA1 ARG 195 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.08 1iweA1 ARG 195 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1iweA1 PHE 196 H -0.34 0.80 0.01 -0.55 8.34 8.26 1iweA1 PHE 196 HA -0.45 -0.01 0.36 -0.75 4.62 3.76 1iweA1 PHE 196 HB2 -0.97 0.02 0.03 -0.04 3.15 2.19 1iweA1 PHE 196 HB3 -0.45 0.14 0.15 -0.04 3.06 2.85 1iweA1 PHE 196 HD2 -0.80 0.06 -0.10 -0.04 7.28 6.39 1iweA1 PHE 196 HE2 -0.57 -0.08 -0.03 -0.04 7.38 6.66 1iweA1 PHE 196 HZ 0.09 -0.12 -0.04 -0.04 7.32 7.21 1iweA1 LYS 197 H -0.11 0.69 -0.15 -0.55 8.42 8.30 1iweA1 LYS 197 HA -0.40 -0.07 0.42 -0.75 4.32 3.52 1iweA1 LYS 197 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 1iweA1 LYS 197 HB3 -0.10 0.16 0.17 -0.04 1.79 1.98 1iweA1 LYS 197 HG2 -0.08 0.02 -0.13 -0.04 1.46 1.22 1iweA1 LYS 197 HG3 -0.24 -0.09 0.04 -0.04 1.46 1.13 1iweA1 LYS 197 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1iweA1 LYS 197 HD3 0.04 0.05 -0.00 -0.04 1.68 1.72 1iweA1 LYS 197 HE2 0.21 -0.04 -0.01 -0.04 2.99 3.11 1iweA1 LYS 197 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 1iweA1 ASN 198 H -0.16 0.58 -0.07 -0.55 8.53 8.34 1iweA1 ASN 198 HA -0.02 -0.02 0.42 -0.75 4.76 4.38 1iweA1 ASN 198 HB2 -0.08 0.15 0.27 -0.04 2.88 3.18 1iweA1 ASN 198 HB3 -0.05 -0.00 0.00 -0.04 2.79 2.70 1iweA1 ASN 198 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 1iweA1 ASN 198 HD22 -0.03 0.14 -0.00 -0.04 7.74 7.80 1iweA1 LEU 199 H -0.21 0.71 -0.11 -0.55 8.37 8.21 1iweA1 LEU 199 HA -0.04 0.00 0.39 -0.75 4.35 3.95 1iweA1 LEU 199 HB2 -0.03 0.17 0.09 -0.04 1.64 1.83 1iweA1 LEU 199 HB3 -0.26 0.07 0.12 -0.04 1.64 1.52 1iweA1 LEU 199 HG 0.17 -0.11 -0.16 -0.04 1.64 1.49 1iweA1 LEU 199 HD13 0.33 -0.01 -0.05 -0.04 0.93 1.16 1iweA1 LEU 199 HD23 0.31 0.05 -0.05 -0.04 0.89 1.15 1iweA1 ALA 200 H -0.64 0.53 -0.29 -0.55 8.40 7.46 1iweA1 ALA 200 HA -1.38 -0.09 0.41 -0.75 4.34 2.53 1iweA1 ALA 200 HB3 -0.86 0.02 0.11 -0.04 1.41 0.65 1iweA1 HIS 201 H -0.49 0.63 -0.01 -0.55 8.41 8.00 1iweA1 HIS 201 HA -0.13 0.02 0.43 -0.75 4.63 4.20 1iweA1 HIS 201 HB2 -0.09 0.12 0.13 -0.04 3.26 3.38 1iweA1 HIS 201 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.09 1iweA1 HIS 201 HD2 -0.07 -0.01 -0.08 -0.04 6.97 6.76 1iweA1 HIS 201 HE1 -0.05 -0.06 0.01 -0.04 7.75 7.60 1iweA1 GLN 202 H -0.05 0.49 -0.19 -0.55 8.47 8.18 1iweA1 GLN 202 HA -0.02 0.03 0.38 -0.75 4.36 3.99 1iweA1 GLN 202 HB2 -0.05 0.13 0.11 -0.04 2.15 2.30 1iweA1 GLN 202 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.84 1iweA1 GLN 202 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 1iweA1 GLN 202 HG3 -0.02 0.27 0.09 -0.04 2.39 2.69 1iweA1 GLN 202 HE21 0.01 0.03 -0.03 -0.04 6.97 6.93 1iweA1 GLN 202 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1iweA1 HIS 203 H 0.05 0.42 -0.27 -0.55 8.41 8.06 1iweA1 HIS 203 HA 0.23 0.04 0.51 -0.75 4.63 4.66 1iweA1 HIS 203 HB2 -0.27 0.13 0.05 -0.04 3.26 3.14 1iweA1 HIS 203 HB3 0.05 -0.06 0.01 -0.04 3.20 3.15 1iweA1 HIS 203 HD2 0.14 -0.04 -0.03 -0.04 6.97 7.00 1iweA1 HIS 203 HE1 0.23 -0.01 -0.04 -0.04 7.75 7.88 1iweA1 GLN 204 H 0.02 0.32 -0.41 -0.55 8.47 7.86 1iweA1 GLN 204 HA 0.11 0.25 0.53 -0.75 4.36 4.50 1iweA1 GLN 204 HB2 0.03 0.07 0.18 -0.04 2.15 2.39 1iweA1 GLN 204 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1iweA1 GLN 204 HG2 0.02 0.22 0.07 -0.04 2.40 2.67 1iweA1 GLN 204 HG3 -0.06 -0.06 -0.05 -0.04 2.39 2.18 1iweA1 GLN 204 HE21 0.16 -0.09 -0.01 -0.04 6.97 6.99 1iweA1 GLN 204 HE22 0.11 0.07 0.03 -0.04 7.69 7.85 1iweA1 SER 205 H 0.02 0.26 -0.46 -0.55 8.46 7.73 1iweA1 SER 205 HA -0.03 0.10 0.55 -0.75 4.49 4.36 1iweA1 SER 205 HB2 -0.05 0.15 0.17 -0.04 3.95 4.18 1iweA1 SER 205 HB3 -0.05 -0.05 0.00 -0.04 3.93 3.79 1iweA1 MET 206 H -0.09 0.30 -0.03 -0.55 8.47 8.10 1iweA1 MET 206 HA -0.31 0.11 0.56 -0.75 4.52 4.13 1iweA1 MET 206 HB2 -0.24 0.00 0.09 -0.04 2.15 1.96 1iweA1 MET 206 HB3 -0.58 0.01 0.04 -0.04 2.03 1.46 1iweA1 MET 206 HG2 -1.10 -0.01 0.11 -0.04 2.63 1.58 1iweA1 MET 206 HG3 -0.35 0.01 0.09 -0.04 2.56 2.27 1iweA1 MET 206 HE3 -0.06 0.00 0.01 -0.04 2.10 2.00 1iweA1 PHE 207 H 0.00 0.09 -0.89 -0.55 8.34 6.99 1iweA1 PHE 207 HA 0.02 0.10 0.63 -0.75 4.62 4.62 1iweA1 PHE 207 HB2 0.05 0.25 0.22 -0.04 3.15 3.63 1iweA1 PHE 207 HB3 0.05 -0.13 0.06 -0.04 3.06 3.00 1iweA1 PHE 207 HD2 0.05 0.12 0.03 -0.04 7.28 7.44 1iweA1 PHE 207 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 1iweA1 PHE 207 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 1iweA1 PRO 208 HA 0.04 0.30 0.55 -0.51 4.44 4.81 1iweA1 PRO 208 HB2 0.01 -0.03 0.01 -0.04 2.28 2.24 1iweA1 PRO 208 HB3 -0.00 0.08 0.13 -0.04 2.02 2.19 1iweA1 PRO 208 HG2 0.03 -0.07 0.03 -0.04 2.03 1.98 1iweA1 PRO 208 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 1iweA1 PRO 208 HD2 -0.01 0.10 -0.01 -0.04 3.68 3.72 1iweA1 PRO 208 HD3 -0.05 0.29 -0.16 -0.04 3.65 3.69 1iweA1 THR 209 H 0.09 0.09 -0.30 -0.55 8.28 7.61 1iweA1 THR 209 HA 0.04 0.17 0.59 -0.75 4.39 4.44 1iweA1 THR 209 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 1iweA1 THR 209 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1iweA1 LEU 210 H 0.10 0.47 -0.49 -0.55 8.37 7.90 1iweA1 LEU 210 HA 0.06 -0.00 0.59 -0.75 4.35 4.25 1iweA1 LEU 210 HB2 0.15 0.10 0.07 -0.04 1.64 1.91 1iweA1 LEU 210 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 1iweA1 LEU 210 HG 0.03 -0.07 -0.08 -0.04 1.64 1.48 1iweA1 LEU 210 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 1iweA1 LEU 210 HD23 0.06 -0.06 -0.16 -0.04 0.89 0.69 1iweA1 GLU 211 H 0.05 0.13 0.15 -0.55 8.60 8.38 1iweA1 GLU 211 HA 0.04 0.18 0.70 -0.75 4.29 4.45 1iweA1 GLU 211 HB2 0.05 -0.05 0.12 -0.04 2.09 2.16 1iweA1 GLU 211 HB3 0.04 -0.05 -0.03 -0.04 1.99 1.91 1iweA1 GLU 211 HG2 0.03 0.04 -0.07 -0.04 2.34 2.30 1iweA1 GLU 211 HG3 0.04 0.13 -0.07 -0.04 2.34 2.40 1iweA1 ILE 212 H 0.03 0.28 0.08 -0.55 8.25 8.09 1iweA1 ILE 212 HA 0.08 0.14 0.91 -0.75 4.18 4.56 1iweA1 ILE 212 HB -0.06 0.08 0.07 -0.04 1.89 1.94 1iweA1 ILE 212 HG12 -0.29 -0.01 -0.11 -0.04 1.49 1.04 1iweA1 ILE 212 HG13 0.07 0.05 -0.21 -0.04 1.21 1.07 1iweA1 ILE 212 HG23 -0.01 -0.05 -0.23 -0.04 0.93 0.61 1iweA1 ILE 212 HD13 -0.03 -0.04 -0.59 -0.04 0.88 0.19 1iweA1 ASP 213 H 0.09 0.23 -0.01 -0.55 8.40 8.16 1iweA1 ASP 213 HA 0.06 0.16 0.61 -0.75 4.63 4.70 1iweA1 ASP 213 HB2 0.06 0.12 0.10 -0.04 2.71 2.94 1iweA1 ASP 213 HB3 0.08 -0.01 0.21 -0.04 2.70 2.94 1iweA1 VAL 214 H 0.07 0.54 0.11 -0.55 8.24 8.41 1iweA1 VAL 214 HA 0.25 0.02 0.30 -0.75 4.13 3.94 1iweA1 VAL 214 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 1iweA1 VAL 214 HG13 0.12 0.01 -0.11 -0.04 0.97 0.95 1iweA1 VAL 214 HG23 -0.03 0.09 0.05 -0.04 0.95 1.01 1iweA1 GLU 215 H 0.06 0.14 -0.08 -0.55 8.60 8.18 1iweA1 GLU 215 HA 0.05 0.12 0.45 -0.75 4.29 4.15 1iweA1 GLU 215 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 1iweA1 GLU 215 HB3 0.03 0.06 -0.04 -0.04 1.99 2.00 1iweA1 GLU 215 HG2 0.03 0.05 0.02 -0.04 2.34 2.41 1iweA1 GLU 215 HG3 0.04 0.04 0.03 -0.04 2.34 2.40 1iweA1 GLY 216 H 0.05 0.07 -0.20 -0.55 8.43 7.80 1iweA1 GLY 216 HA2 0.02 0.09 0.39 -0.51 4.01 4.00 1iweA1 GLY 216 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 1iweA1 GLN 217 H 0.08 0.56 -0.09 -0.55 8.47 8.47 1iweA1 GLN 217 HA 0.07 0.03 0.45 -0.75 4.36 4.15 1iweA1 GLN 217 HB2 0.15 0.10 0.09 -0.04 2.15 2.44 1iweA1 GLN 217 HB3 0.10 -0.08 0.04 -0.04 2.02 2.04 1iweA1 GLN 217 HG2 0.15 -0.01 0.04 -0.04 2.40 2.54 1iweA1 GLN 217 HG3 0.16 0.25 0.06 -0.04 2.39 2.82 1iweA1 GLN 217 HE21 0.27 -0.03 -0.03 -0.04 6.97 7.14 1iweA1 GLN 217 HE22 0.17 0.03 0.00 -0.04 7.69 7.86 1iweA1 LEU 218 H -0.07 0.54 -0.13 -0.55 8.37 8.17 1iweA1 LEU 218 HA -0.18 -0.00 0.43 -0.75 4.35 3.84 1iweA1 LEU 218 HB2 -0.02 0.20 0.22 -0.04 1.64 2.00 1iweA1 LEU 218 HB3 0.12 0.01 -0.02 -0.04 1.64 1.70 1iweA1 LEU 218 HG -0.55 -0.04 0.04 -0.04 1.64 1.04 1iweA1 LEU 218 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1iweA1 LEU 218 HD23 -0.21 -0.01 0.03 -0.04 0.89 0.66 1iweA1 LYS 219 H 0.02 0.54 -0.16 -0.55 8.42 8.27 1iweA1 LYS 219 HA -0.00 0.02 0.42 -0.75 4.32 4.00 1iweA1 LYS 219 HB2 0.00 0.04 0.13 -0.04 1.87 2.01 1iweA1 LYS 219 HB3 -0.01 0.10 0.20 -0.04 1.79 2.04 1iweA1 LYS 219 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1iweA1 LYS 219 HG3 -0.07 -0.01 -0.17 -0.04 1.46 1.17 1iweA1 LYS 219 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1iweA1 LYS 219 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 1iweA1 LYS 219 HE2 -0.11 -0.02 0.05 -0.04 2.99 2.88 1iweA1 LYS 219 HE3 -0.07 -0.02 0.16 -0.04 2.99 3.03 1iweA1 ARG 220 H -0.02 0.55 -0.08 -0.55 8.46 8.36 1iweA1 ARG 220 HA -0.23 0.04 0.44 -0.75 4.34 3.84 1iweA1 ARG 220 HB2 0.04 0.10 0.22 -0.04 1.90 2.21 1iweA1 ARG 220 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.70 1iweA1 ARG 220 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1iweA1 ARG 220 HG3 -0.15 0.00 0.06 -0.04 1.67 1.54 1iweA1 ARG 220 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1iweA1 ARG 220 HD3 -0.02 0.09 0.08 -0.04 3.22 3.33 1iweA1 LEU 221 H 0.08 0.63 -0.10 -0.55 8.37 8.42 1iweA1 LEU 221 HA 0.43 -0.05 0.43 -0.75 4.35 4.40 1iweA1 LEU 221 HB2 0.16 0.11 0.20 -0.04 1.64 2.07 1iweA1 LEU 221 HB3 0.23 -0.01 0.01 -0.04 1.64 1.82 1iweA1 LEU 221 HG 0.17 0.06 0.08 -0.04 1.64 1.90 1iweA1 LEU 221 HD13 -0.14 -0.04 -0.11 -0.04 0.93 0.60 1iweA1 LEU 221 HD23 0.33 -0.02 0.01 -0.04 0.89 1.16 1iweA1 LYS 222 H 0.07 0.61 -0.15 -0.55 8.42 8.39 1iweA1 LYS 222 HA -0.25 0.04 0.45 -0.75 4.32 3.81 1iweA1 LYS 222 HB2 -0.74 0.02 0.14 -0.04 1.87 1.25 1iweA1 LYS 222 HB3 -0.31 0.12 0.14 -0.04 1.79 1.71 1iweA1 LYS 222 HG2 -0.44 0.00 -0.06 -0.04 1.46 0.93 1iweA1 LYS 222 HG3 -1.08 -0.01 0.10 -0.04 1.46 0.43 1iweA1 LYS 222 HD2 -0.99 -0.03 0.01 -0.04 1.69 0.64 1iweA1 LYS 222 HD3 -0.37 0.01 0.00 -0.04 1.68 1.28 1iweA1 LYS 222 HE2 -0.30 0.02 0.01 -0.04 2.99 2.68 1iweA1 LYS 222 HE3 -0.56 -0.02 0.03 -0.04 2.99 2.40 1iweA1 GLY 223 H -0.19 0.39 -0.22 -0.55 8.43 7.87 1iweA1 GLY 223 HA2 -0.19 0.03 0.48 -0.51 4.01 3.82 1iweA1 GLY 223 HA3 -0.29 0.04 0.34 -0.51 4.01 3.58 1iweA1 PHE 224 H -0.15 0.44 -0.15 -0.55 8.34 7.94 1iweA1 PHE 224 HA -0.14 0.01 0.41 -0.75 4.62 4.14 1iweA1 PHE 224 HB2 0.01 0.12 0.17 -0.04 3.15 3.41 1iweA1 PHE 224 HB3 0.08 -0.07 -0.04 -0.04 3.06 3.00 1iweA1 PHE 224 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.96 1iweA1 PHE 224 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1iweA1 PHE 224 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1iweA1 ALA 225 H 0.06 0.54 -0.18 -0.55 8.40 8.28 1iweA1 ALA 225 HA 0.04 -0.03 0.32 -0.75 4.34 3.91 1iweA1 ALA 225 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 1iweA1 GLU 226 H -0.05 0.34 -0.29 -0.55 8.60 8.06 1iweA1 GLU 226 HA -0.02 0.10 0.62 -0.75 4.29 4.24 1iweA1 GLU 226 HB2 -0.08 0.09 0.11 -0.04 2.09 2.17 1iweA1 GLU 226 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.95 1iweA1 GLU 226 HG2 -0.11 0.12 0.08 -0.04 2.34 2.39 1iweA1 GLU 226 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.22 1iweA1 ARG 227 H -0.02 0.29 -0.10 -0.55 8.46 8.09 1iweA1 ARG 227 HA -0.03 0.07 0.50 -0.75 4.34 4.13 1iweA1 ARG 227 HB2 -0.10 0.04 0.12 -0.04 1.90 1.92 1iweA1 ARG 227 HB3 -0.14 -0.05 0.04 -0.04 1.80 1.61 1iweA1 ARG 227 HG2 -0.14 -0.01 0.04 -0.04 1.67 1.52 1iweA1 ARG 227 HG3 -0.17 0.15 0.06 -0.04 1.67 1.67 1iweA1 ARG 227 HD2 -0.27 -0.02 -0.02 -0.04 3.22 2.87 1iweA1 ARG 227 HD3 -0.55 -0.05 -0.03 -0.04 3.22 2.55 1iweA1 ILE 228 H 0.11 0.34 -0.34 -0.55 8.25 7.81 1iweA1 ILE 228 HA 0.17 0.16 0.81 -0.75 4.18 4.57 1iweA1 ILE 228 HB 0.16 0.16 0.02 -0.04 1.89 2.19 1iweA1 ILE 228 HG12 0.14 -0.00 -0.06 -0.04 1.49 1.52 1iweA1 ILE 228 HG13 0.67 -0.00 -0.23 -0.04 1.21 1.60 1iweA1 ILE 228 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.72 1iweA1 ILE 228 HD13 0.17 -0.03 -0.09 -0.04 0.88 0.89 1iweA1 ARG 229 H 0.03 0.28 -0.08 -0.55 8.46 8.14 1iweA1 ARG 229 HA 0.02 -0.04 0.37 -0.75 4.34 3.93 1iweA1 ARG 229 HB2 0.00 0.16 0.24 -0.04 1.90 2.26 1iweA1 ARG 229 HB3 -0.00 0.07 0.17 -0.04 1.80 2.00 1iweA1 ARG 229 HG2 0.00 -0.00 -0.14 -0.04 1.67 1.49 1iweA1 ARG 229 HG3 0.00 -0.04 0.08 -0.04 1.67 1.67 1iweA1 ARG 229 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1iweA1 ARG 229 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.15 1iweA1 PRO 230 HA -0.00 0.06 0.45 -0.51 4.44 4.44 1iweA1 PRO 230 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 1iweA1 PRO 230 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 1iweA1 PRO 230 HG2 -0.01 0.09 -0.09 -0.04 2.03 1.98 1iweA1 PRO 230 HG3 -0.03 -0.00 0.00 -0.04 2.03 1.96 1iweA1 PRO 230 HD2 0.02 -0.01 -0.52 -0.04 3.68 3.12 1iweA1 PRO 230 HD3 -0.01 0.11 0.08 -0.04 3.65 3.80 1iweA1 MET 231 H 0.02 0.32 -0.44 -0.55 8.47 7.83 1iweA1 MET 231 HA -0.00 0.22 0.79 -0.75 4.52 4.77 1iweA1 MET 231 HB2 0.03 -0.01 0.09 -0.04 2.15 2.23 1iweA1 MET 231 HB3 0.01 -0.04 0.14 -0.04 2.03 2.10 1iweA1 MET 231 HG2 -0.03 0.27 0.13 -0.04 2.63 2.96 1iweA1 MET 231 HG3 -0.02 -0.08 0.01 -0.04 2.56 2.43 1iweA1 MET 231 HE3 0.18 0.03 0.04 -0.04 2.10 2.31 1iweA1 VAL 232 H 0.01 0.45 -0.14 -0.55 8.24 8.01 1iweA1 VAL 232 HA 0.00 0.16 0.89 -0.75 4.13 4.43 1iweA1 VAL 232 HB 0.01 0.08 0.10 -0.04 2.12 2.27 1iweA1 VAL 232 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1iweA1 VAL 232 HG23 0.01 0.06 -0.10 -0.04 0.95 0.87 1iweA1 ARG 233 H 0.04 0.51 0.34 -0.55 8.46 8.80 1iweA1 ARG 233 HA 0.06 0.17 0.67 -0.75 4.34 4.49 1iweA1 ARG 233 HB2 0.01 -0.06 -0.19 -0.04 1.90 1.62 1iweA1 ARG 233 HB3 0.13 -0.04 0.00 -0.04 1.80 1.85 1iweA1 ARG 233 HG2 0.01 0.10 -0.90 -0.04 1.67 0.83 1iweA1 ARG 233 HG3 -0.07 0.01 -0.19 -0.04 1.67 1.38 1iweA1 ARG 233 HD2 0.13 -0.10 -0.01 -0.04 3.22 3.20 1iweA1 ARG 233 HD3 0.06 0.08 0.04 -0.04 3.22 3.37 1iweA1 ASP 234 H 0.13 0.24 0.12 -0.55 8.40 8.35 1iweA1 ASP 234 HA 0.11 0.01 0.65 -0.75 4.63 4.64 1iweA1 ASP 234 HB2 0.07 0.11 0.15 -0.04 2.71 3.00 1iweA1 ASP 234 HB3 0.18 0.03 0.21 -0.04 2.70 3.07 1iweA1 GLY 235 H 0.17 0.04 0.31 -0.55 8.43 8.40 1iweA1 GLY 235 HA2 0.39 0.15 0.32 -0.51 4.01 4.36 1iweA1 GLY 235 HA3 0.33 0.02 0.38 -0.51 4.01 4.23 1iweA1 VAL 236 H 0.18 0.03 -0.04 -0.55 8.24 7.86 1iweA1 VAL 236 HA 0.17 0.26 0.45 -0.75 4.13 4.25 1iweA1 VAL 236 HB 0.13 -0.10 0.10 -0.04 2.12 2.20 1iweA1 VAL 236 HG13 0.09 0.05 -0.04 -0.04 0.97 1.03 1iweA1 VAL 236 HG23 0.11 -0.00 0.06 -0.04 0.95 1.08 1iweA1 TYR 237 H 0.26 0.01 -0.20 -0.55 8.29 7.81 1iweA1 TYR 237 HA 0.09 0.08 0.36 -0.75 4.56 4.34 1iweA1 TYR 237 HB2 0.05 -0.03 0.08 -0.04 3.06 3.11 1iweA1 TYR 237 HB3 0.09 0.04 0.08 -0.04 2.98 3.15 1iweA1 TYR 237 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.11 1iweA1 TYR 237 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 1iweA1 PHE 238 H 0.30 0.37 -0.23 -0.55 8.34 8.23 1iweA1 PHE 238 HA -0.15 0.04 0.34 -0.75 4.62 4.09 1iweA1 PHE 238 HB2 -0.00 -0.02 -0.01 -0.04 3.15 3.08 1iweA1 PHE 238 HB3 -0.15 0.05 0.10 -0.04 3.06 3.02 1iweA1 PHE 238 HD2 -0.60 -0.01 -0.13 -0.04 7.28 6.50 1iweA1 PHE 238 HE2 -0.41 0.01 -0.14 -0.04 7.38 6.80 1iweA1 PHE 238 HZ -0.15 0.06 -0.14 -0.04 7.32 7.05 1iweA1 MET 239 H 0.07 0.52 -0.10 -0.55 8.47 8.41 1iweA1 MET 239 HA -0.36 0.03 0.40 -0.75 4.52 3.84 1iweA1 MET 239 HB2 0.09 0.17 0.13 -0.04 2.15 2.50 1iweA1 MET 239 HB3 0.01 0.01 -0.13 -0.04 2.03 1.88 1iweA1 MET 239 HG2 -0.09 -0.05 -0.03 -0.04 2.63 2.42 1iweA1 MET 239 HG3 0.15 -0.01 -0.05 -0.04 2.56 2.61 1iweA1 MET 239 HE3 -0.03 0.01 -0.11 -0.04 2.10 1.93 1iweA1 TYR 240 H 0.09 0.56 -0.06 -0.55 8.29 8.33 1iweA1 TYR 240 HA 0.04 0.06 0.39 -0.75 4.56 4.30 1iweA1 TYR 240 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 1iweA1 TYR 240 HB3 -0.08 -0.00 0.12 -0.04 2.98 2.98 1iweA1 TYR 240 HD2 -0.06 0.01 -0.11 -0.04 7.15 6.95 1iweA1 TYR 240 HE2 -0.24 -0.00 -0.05 -0.04 6.85 6.52 1iweA1 GLU 241 H -0.21 0.56 -0.21 -0.55 8.60 8.19 1iweA1 GLU 241 HA -0.18 0.02 0.41 -0.75 4.29 3.78 1iweA1 GLU 241 HB2 -0.47 0.18 0.12 -0.04 2.09 1.88 1iweA1 GLU 241 HB3 -0.29 -0.04 -0.02 -0.04 1.99 1.60 1iweA1 GLU 241 HG2 -0.74 0.01 0.05 -0.04 2.34 1.61 1iweA1 GLU 241 HG3 -1.07 -0.07 -0.01 -0.04 2.34 1.14 1iweA1 ALA 242 H -0.38 0.34 -0.25 -0.55 8.40 7.57 1iweA1 ALA 242 HA -0.27 0.07 0.47 -0.75 4.34 3.86 1iweA1 ALA 242 HB3 -0.44 0.00 0.04 -0.04 1.41 0.98 1iweA1 LEU 243 H -0.24 0.42 -0.24 -0.55 8.37 7.76 1iweA1 LEU 243 HA -0.23 0.07 0.65 -0.75 4.35 4.08 1iweA1 LEU 243 HB2 -0.24 0.08 0.13 -0.04 1.64 1.56 1iweA1 LEU 243 HB3 -0.37 0.06 0.15 -0.04 1.64 1.44 1iweA1 LEU 243 HG -0.15 0.00 -0.03 -0.04 1.64 1.42 1iweA1 LEU 243 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1iweA1 LEU 243 HD23 -0.13 0.09 -0.08 -0.04 0.89 0.73 1iweA1 HIS 244 H -0.24 0.23 -0.21 -0.55 8.41 7.64 1iweA1 HIS 244 HA -0.19 0.17 0.99 -0.75 4.63 4.84 1iweA1 HIS 244 HB2 -0.57 0.04 0.05 -0.04 3.26 2.74 1iweA1 HIS 244 HB3 -0.23 -0.07 0.13 -0.04 3.20 2.98 1iweA1 HIS 244 HD2 -0.12 0.03 -0.08 -0.04 6.97 6.76 1iweA1 HIS 244 HE1 -0.17 -0.09 -0.01 -0.04 7.75 7.44 1iweA1 GLY 245 H -0.15 0.17 -0.27 -0.55 8.43 7.64 1iweA1 GLY 245 HA2 -0.05 0.04 0.68 -0.51 4.01 4.17 1iweA1 GLY 245 HA3 -0.09 0.06 0.37 -0.51 4.01 3.84 1iweA1 PRO 246 HA -0.05 0.08 0.47 -0.51 4.44 4.44 1iweA1 PRO 246 HB2 -0.04 0.07 0.01 -0.04 2.28 2.28 1iweA1 PRO 246 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 1iweA1 PRO 246 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 1iweA1 PRO 246 HG3 -0.03 -0.02 0.07 -0.04 2.03 2.00 1iweA1 PRO 246 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 1iweA1 PRO 246 HD3 -0.04 0.06 0.13 -0.04 3.65 3.77 1iweA1 PRO 247 HA -0.08 0.03 0.37 -0.51 4.44 4.25 1iweA1 PRO 247 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.15 1iweA1 PRO 247 HB3 -0.05 0.02 0.09 -0.04 2.02 2.05 1iweA1 PRO 247 HG2 -0.03 0.00 0.05 -0.04 2.03 2.01 1iweA1 PRO 247 HG3 -0.03 -0.00 0.06 -0.04 2.03 2.02 1iweA1 PRO 247 HD2 -0.04 0.01 0.20 -0.04 3.68 3.82 1iweA1 PRO 247 HD3 -0.05 0.15 0.17 -0.04 3.65 3.88 1iweA1 LYS 248 H -0.08 0.22 0.22 -0.55 8.42 8.23 1iweA1 LYS 248 HA -0.05 0.09 0.75 -0.75 4.32 4.37 1iweA1 LYS 248 HB2 -0.11 0.16 0.02 -0.04 1.87 1.90 1iweA1 LYS 248 HB3 -0.08 -0.13 -0.06 -0.04 1.79 1.49 1iweA1 LYS 248 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.36 1iweA1 LYS 248 HG3 -0.08 0.39 -0.32 -0.04 1.46 1.41 1iweA1 LYS 248 HD2 -0.14 0.05 0.00 -0.04 1.69 1.56 1iweA1 LYS 248 HD3 -0.10 -0.10 -0.04 -0.04 1.68 1.40 1iweA1 LYS 248 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1iweA1 LYS 248 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.88 1iweA1 LYS 249 H -0.03 0.18 0.16 -0.55 8.42 8.18 1iweA1 LYS 249 HA -0.02 0.17 0.80 -0.75 4.32 4.51 1iweA1 LYS 249 HB2 -0.01 0.03 0.32 -0.04 1.87 2.17 1iweA1 LYS 249 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 1iweA1 LYS 249 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 1iweA1 LYS 249 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.30 1iweA1 LYS 249 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1iweA1 LYS 249 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 1iweA1 LYS 249 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.90 1iweA1 LYS 249 HE3 -0.00 0.16 0.15 -0.04 2.99 3.26 1iweA1 VAL 250 H -0.03 0.32 0.20 -0.55 8.24 8.18 1iweA1 VAL 250 HA -0.01 0.19 1.02 -0.75 4.13 4.58 1iweA1 VAL 250 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 1iweA1 VAL 250 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 1iweA1 VAL 250 HG23 -0.08 0.03 -0.24 -0.04 0.95 0.62 1iweA1 LEU 251 H 0.02 0.89 0.44 -0.55 8.37 9.18 1iweA1 LEU 251 HA 0.02 0.25 1.07 -0.75 4.35 4.93 1iweA1 LEU 251 HB2 0.02 0.04 -0.09 -0.04 1.64 1.58 1iweA1 LEU 251 HB3 0.02 0.02 0.19 -0.04 1.64 1.82 1iweA1 LEU 251 HG 0.02 -0.12 -0.27 -0.04 1.64 1.23 1iweA1 LEU 251 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 1iweA1 LEU 251 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.63 1iweA1 VAL 252 H 0.03 0.84 0.40 -0.55 8.24 8.96 1iweA1 VAL 252 HA 0.05 0.16 1.06 -0.75 4.13 4.65 1iweA1 VAL 252 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 1iweA1 VAL 252 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.65 1iweA1 VAL 252 HG23 0.05 0.02 -0.26 -0.04 0.95 0.73 1iweA1 GLU 253 H 0.03 0.89 0.31 -0.55 8.60 9.28 1iweA1 GLU 253 HA 0.04 0.06 0.86 -0.75 4.29 4.50 1iweA1 GLU 253 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 1iweA1 GLU 253 HB3 0.00 0.05 0.18 -0.04 1.99 2.19 1iweA1 GLU 253 HG2 0.10 0.15 -0.19 -0.04 2.34 2.36 1iweA1 GLU 253 HG3 0.09 -0.03 -0.04 -0.04 2.34 2.31 1iweA1 GLY 254 H 0.06 0.57 0.35 -0.55 8.43 8.87 1iweA1 GLY 254 HA2 0.06 0.02 0.55 -0.51 4.01 4.12 1iweA1 GLY 254 HA3 0.07 0.05 0.42 -0.51 4.01 4.04 1iweA1 ALA 255 H 0.07 0.18 0.18 -0.55 8.40 8.28 1iweA1 ALA 255 HA 0.16 0.13 0.85 -0.75 4.34 4.73 1iweA1 ALA 255 HB3 0.06 0.01 -0.00 -0.04 1.41 1.43 1iweA1 ASN 256 H 0.15 0.08 0.14 -0.55 8.53 8.34 1iweA1 ASN 256 HA 0.11 0.03 0.31 -0.75 4.76 4.45 1iweA1 ASN 256 HB2 0.08 0.15 0.13 -0.04 2.88 3.21 1iweA1 ASN 256 HB3 0.10 0.05 0.11 -0.04 2.79 3.01 1iweA1 ASN 256 HD21 0.09 -0.09 -0.08 -0.04 7.03 6.91 1iweA1 ASN 256 HD22 0.10 0.10 -0.02 -0.04 7.74 7.87 1iweA1 ALA 257 H 0.09 0.23 0.16 -0.55 8.40 8.33 1iweA1 ALA 257 HA 0.06 0.17 0.45 -0.75 4.34 4.26 1iweA1 ALA 257 HB3 0.04 0.03 -0.33 -0.04 1.41 1.11 1iweA1 ALA 258 H 0.02 0.60 0.07 -0.55 8.40 8.55 1iweA1 ALA 258 HA 0.02 -0.08 0.32 -0.75 4.34 3.86 1iweA1 ALA 258 HB3 -0.05 0.07 0.08 -0.04 1.41 1.46 1iweA1 LEU 259 H -0.20 0.49 -0.15 -0.55 8.37 7.96 1iweA1 LEU 259 HA -0.03 0.22 0.65 -0.75 4.35 4.45 1iweA1 LEU 259 HB2 -1.18 0.16 -0.04 -0.04 1.64 0.53 1iweA1 LEU 259 HB3 -0.86 0.02 0.13 -0.04 1.64 0.89 1iweA1 LEU 259 HG -1.00 -0.05 -0.02 -0.04 1.64 0.53 1iweA1 LEU 259 HD13 -0.40 0.03 -0.02 -0.04 0.93 0.50 1iweA1 LEU 259 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.43 1iweA1 LEU 260 H 0.07 0.45 -0.44 -0.55 8.37 7.90 1iweA1 LEU 260 HA 0.26 0.31 0.87 -0.75 4.35 5.03 1iweA1 LEU 260 HB2 0.13 -0.07 0.11 -0.04 1.64 1.78 1iweA1 LEU 260 HB3 0.15 -0.18 0.15 -0.04 1.64 1.72 1iweA1 LEU 260 HG 0.37 -0.03 -0.18 -0.04 1.64 1.76 1iweA1 LEU 260 HD13 0.16 -0.01 -0.15 -0.04 0.93 0.89 1iweA1 LEU 260 HD23 0.29 0.08 -0.02 -0.04 0.89 1.20 1iweA1 ASP 261 H 0.12 0.31 -0.13 -0.55 8.40 8.15 1iweA1 ASP 261 HA 0.07 0.02 0.53 -0.75 4.63 4.50 1iweA1 ASP 261 HB2 0.14 0.05 0.20 -0.04 2.71 3.06 1iweA1 ASP 261 HB3 0.22 0.09 0.17 -0.04 2.70 3.14 1iweA1 ILE 262 H 0.00 0.38 0.17 -0.55 8.25 8.26 1iweA1 ILE 262 HA 0.08 0.16 0.28 -0.75 4.18 3.96 1iweA1 ILE 262 HB -0.06 -0.03 -0.11 -0.04 1.89 1.65 1iweA1 ILE 262 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 1iweA1 ILE 262 HG13 0.01 0.04 -0.21 -0.04 1.21 1.00 1iweA1 ILE 262 HG23 -0.10 -0.01 -0.29 -0.04 0.93 0.50 1iweA1 ILE 262 HD13 0.10 -0.03 -0.04 -0.04 0.88 0.88 1iweA1 ASP 263 H -0.15 -0.13 -0.26 -0.55 8.40 7.31 1iweA1 ASP 263 HA -0.27 0.21 0.63 -0.75 4.63 4.45 1iweA1 ASP 263 HB2 -0.78 -0.18 0.08 -0.04 2.71 1.79 1iweA1 ASP 263 HB3 -1.27 0.09 -0.08 -0.04 2.70 1.39 1iweA1 PHE 264 H -0.18 -0.17 -0.06 -0.55 8.34 7.38 1iweA1 PHE 264 HA 0.17 0.26 0.70 -0.75 4.62 5.00 1iweA1 PHE 264 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 1iweA1 PHE 264 HB3 0.07 0.07 0.08 -0.04 3.06 3.23 1iweA1 PHE 264 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.22 1iweA1 PHE 264 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 1iweA1 PHE 264 HZ -0.05 0.04 -0.02 -0.04 7.32 7.25 1iweA1 GLY 265 H 0.17 0.52 -0.21 -0.55 8.43 8.36 1iweA1 GLY 265 HA2 0.21 0.02 0.43 -0.51 4.01 4.16 1iweA1 GLY 265 HA3 0.22 -0.04 -0.13 -0.51 4.01 3.54 1iweA1 THR 266 H 0.39 0.50 0.09 -0.55 8.28 8.72 1iweA1 THR 266 HA 0.35 0.16 0.53 -0.75 4.39 4.68 1iweA1 THR 266 HB 0.38 -0.11 0.20 -0.04 4.32 4.75 1iweA1 THR 266 HG23 0.67 0.00 0.03 -0.04 1.22 1.89 1iweA1 TYR 267 H 0.31 0.60 -0.45 -0.55 8.29 8.20 1iweA1 TYR 267 HA 0.04 -0.09 0.09 -0.75 4.56 3.84 1iweA1 TYR 267 HB2 0.03 0.16 -0.05 -0.04 3.06 3.17 1iweA1 TYR 267 HB3 0.04 0.03 0.04 -0.04 2.98 3.05 1iweA1 TYR 267 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.98 1iweA1 TYR 267 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.69 1iweA1 PRO 268 HA -1.31 0.06 0.26 -0.51 4.44 2.94 1iweA1 PRO 268 HB2 -0.70 -0.03 0.10 -0.04 2.28 1.61 1iweA1 PRO 268 HB3 -1.14 0.03 0.08 -0.04 2.02 0.94 1iweA1 PRO 268 HG2 -1.32 0.04 -0.08 -0.04 2.03 0.63 1iweA1 PRO 268 HG3 -0.51 0.02 0.04 -0.04 2.03 1.54 1iweA1 PRO 268 HD2 -0.29 0.10 0.33 -0.04 3.68 3.78 1iweA1 PRO 268 HD3 -0.18 0.07 0.15 -0.04 3.65 3.65 1iweA1 PHE 269 H -0.09 0.51 -0.02 -0.55 8.34 8.18 1iweA1 PHE 269 HA -0.04 0.04 0.65 -0.75 4.62 4.52 1iweA1 PHE 269 HB2 0.03 0.10 0.23 -0.04 3.15 3.47 1iweA1 PHE 269 HB3 -0.02 0.32 0.13 -0.04 3.06 3.45 1iweA1 PHE 269 HD2 -0.01 0.09 -0.03 -0.04 7.28 7.28 1iweA1 PHE 269 HE2 -0.02 0.11 -0.11 -0.04 7.38 7.32 1iweA1 PHE 269 HZ -0.02 0.02 -0.11 -0.04 7.32 7.18 1iweA1 VAL 270 H -0.02 0.51 -0.16 -0.55 8.24 8.02 1iweA1 VAL 270 HA 0.18 0.08 0.66 -0.75 4.13 4.29 1iweA1 VAL 270 HB 0.12 0.31 -0.33 -0.04 2.12 2.18 1iweA1 VAL 270 HG13 0.22 0.04 -0.71 -0.04 0.97 0.48 1iweA1 VAL 270 HG23 0.05 -0.03 -0.41 -0.04 0.95 0.52 1iweA1 THR 271 H 0.10 0.58 0.28 -0.55 8.28 8.68 1iweA1 THR 271 HA 0.05 0.07 0.75 -0.75 4.39 4.50 1iweA1 THR 271 HB 0.08 0.03 0.08 -0.04 4.32 4.47 1iweA1 THR 271 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.13 1iweA1 SER 272 H 0.03 -0.01 0.09 -0.55 8.46 8.03 1iweA1 SER 272 HA -0.05 0.32 0.67 -0.75 4.49 4.67 1iweA1 SER 272 HB2 0.11 -0.10 0.01 -0.04 3.95 3.94 1iweA1 SER 272 HB3 -0.05 0.10 0.18 -0.04 3.93 4.11 1iweA1 SER 273 H -0.11 0.09 -0.31 -0.55 8.46 7.58 1iweA1 SER 273 HA -0.42 0.33 0.92 -0.75 4.49 4.57 1iweA1 SER 273 HB2 -0.16 0.10 0.08 -0.04 3.95 3.93 1iweA1 SER 273 HB3 -0.55 0.04 -0.07 -0.04 3.93 3.32 1iweA1 ASN 274 H -0.09 0.28 0.11 -0.55 8.53 8.29 1iweA1 ASN 274 HA 0.02 -0.04 0.76 -0.75 4.76 4.74 1iweA1 ASN 274 HB2 0.00 0.08 0.17 -0.04 2.88 3.10 1iweA1 ASN 274 HB3 0.06 -0.07 0.03 -0.04 2.79 2.78 1iweA1 ASN 274 HD21 -0.11 0.12 -0.03 -0.04 7.03 6.97 1iweA1 ASN 274 HD22 0.04 -0.12 0.04 -0.04 7.74 7.67 1iweA1 CYS 275 H 0.06 0.14 0.17 -0.55 8.50 8.32 1iweA1 CYS 275 HA 0.05 0.14 0.49 -0.75 4.58 4.50 1iweA1 CYS 275 HB2 0.06 0.01 -0.37 -0.04 2.97 2.62 1iweA1 CYS 275 HB3 0.06 0.18 0.00 -0.04 2.97 3.17 1iweA1 THR 276 H 0.08 -0.09 -0.24 -0.55 8.28 7.48 1iweA1 THR 276 HA -0.00 0.21 0.52 -0.75 4.39 4.36 1iweA1 THR 276 HB -0.14 0.08 0.06 -0.04 4.32 4.28 1iweA1 THR 276 HG23 -0.07 0.02 0.02 -0.04 1.22 1.15 1iweA1 VAL 277 H -0.08 0.25 0.07 -0.55 8.24 7.94 1iweA1 VAL 277 HA -0.00 0.06 0.26 -0.75 4.13 3.69 1iweA1 VAL 277 HB -0.07 0.06 0.14 -0.04 2.12 2.20 1iweA1 VAL 277 HG13 -0.12 0.04 0.02 -0.04 0.97 0.86 1iweA1 VAL 277 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.85 1iweA1 GLY 278 H -0.03 0.10 -0.28 -0.55 8.43 7.68 1iweA1 GLY 278 HA2 -0.00 0.13 0.37 -0.51 4.01 4.00 1iweA1 GLY 278 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 1iweA1 GLY 279 H 0.03 0.35 -0.47 -0.55 8.43 7.80 1iweA1 GLY 279 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 1iweA1 GLY 279 HA3 0.03 0.24 0.21 -0.51 4.01 3.97 1iweA1 VAL 280 H 0.02 0.52 -0.45 -0.55 8.24 7.78 1iweA1 VAL 280 HA 0.04 -0.00 0.33 -0.75 4.13 3.75 1iweA1 VAL 280 HB 0.02 0.14 0.04 -0.04 2.12 2.28 1iweA1 VAL 280 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 1iweA1 VAL 280 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1iweA1 CYS 281 H 0.02 0.29 -0.10 -0.55 8.50 8.16 1iweA1 CYS 281 HA 0.04 0.10 0.43 -0.75 4.58 4.40 1iweA1 CYS 281 HB2 0.02 0.05 0.17 -0.04 2.97 3.17 1iweA1 CYS 281 HB3 0.03 0.04 0.04 -0.04 2.97 3.04 1iweA1 THR 282 H 0.03 0.41 -0.08 -0.55 8.28 8.10 1iweA1 THR 282 HA 0.04 0.10 0.47 -0.75 4.39 4.25 1iweA1 THR 282 HB 0.03 -0.00 0.04 -0.04 4.32 4.35 1iweA1 THR 282 HG23 0.02 0.02 -0.00 -0.04 1.22 1.23 1iweA1 GLY 283 H 0.05 0.43 -0.39 -0.55 8.43 7.97 1iweA1 GLY 283 HA2 0.06 0.01 0.60 -0.51 4.01 4.17 1iweA1 GLY 283 HA3 0.05 0.15 0.34 -0.51 4.01 4.04 1iweA1 LEU 284 H 0.08 0.24 -0.27 -0.55 8.37 7.88 1iweA1 LEU 284 HA 0.17 0.03 1.02 -0.75 4.35 4.81 1iweA1 LEU 284 HB2 0.11 0.09 -0.01 -0.04 1.64 1.79 1iweA1 LEU 284 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.75 1iweA1 LEU 284 HG 0.09 -0.00 -0.17 -0.04 1.64 1.52 1iweA1 LEU 284 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.83 1iweA1 LEU 284 HD23 0.21 0.02 -0.09 -0.04 0.89 0.99 1iweA1 GLY 285 H 0.08 0.44 0.09 -0.55 8.43 8.50 1iweA1 GLY 285 HA2 0.08 0.04 0.32 -0.51 4.01 3.94 1iweA1 GLY 285 HA3 0.11 0.00 0.60 -0.51 4.01 4.22 1iweA1 ILE 286 H 0.07 0.12 0.08 -0.55 8.25 7.98 1iweA1 ILE 286 HA 0.09 0.27 0.95 -0.75 4.18 4.74 1iweA1 ILE 286 HB 0.04 0.12 -0.01 -0.04 1.89 2.01 1iweA1 ILE 286 HG12 0.04 0.02 -0.37 -0.04 1.49 1.13 1iweA1 ILE 286 HG13 0.03 0.04 -0.21 -0.04 1.21 1.03 1iweA1 ILE 286 HG23 0.07 -0.00 -0.29 -0.04 0.93 0.67 1iweA1 ILE 286 HD13 0.06 -0.07 -0.18 -0.04 0.88 0.65 1iweA1 PRO 287 HA 0.04 0.13 0.57 -0.51 4.44 4.67 1iweA1 PRO 287 HB2 0.04 -0.06 0.05 -0.04 2.28 2.28 1iweA1 PRO 287 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 1iweA1 PRO 287 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 1iweA1 PRO 287 HG3 0.10 0.11 0.05 -0.04 2.03 2.25 1iweA1 PRO 287 HD2 0.09 0.16 0.20 -0.04 3.68 4.08 1iweA1 PRO 287 HD3 0.11 0.19 0.15 -0.04 3.65 4.06 1iweA1 PRO 288 HA -0.00 0.08 0.39 -0.51 4.44 4.40 1iweA1 PRO 288 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1iweA1 PRO 288 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1iweA1 PRO 288 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1iweA1 PRO 288 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1iweA1 PRO 288 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1iweA1 PRO 288 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1iweA1 GLN 289 H 0.01 0.07 -0.34 -0.55 8.47 7.66 1iweA1 GLN 289 HA -0.01 0.16 0.52 -0.75 4.36 4.28 1iweA1 GLN 289 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 1iweA1 GLN 289 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1iweA1 GLN 289 HG2 0.02 0.14 -0.21 -0.04 2.40 2.30 1iweA1 GLN 289 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 1iweA1 GLN 289 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.92 1iweA1 GLN 289 HE22 0.04 0.04 -0.01 -0.04 7.69 7.71 1iweA1 ASN 290 H 0.00 0.46 -0.44 -0.55 8.53 8.01 1iweA1 ASN 290 HA -0.05 0.29 0.77 -0.75 4.76 5.01 1iweA1 ASN 290 HB2 0.00 0.02 0.05 -0.04 2.88 2.90 1iweA1 ASN 290 HB3 -0.05 -0.03 0.21 -0.04 2.79 2.88 1iweA1 ASN 290 HD21 -0.24 0.37 0.15 -0.04 7.03 7.27 1iweA1 ASN 290 HD22 -0.17 0.31 0.09 -0.04 7.74 7.92 1iweA1 ILE 291 H -0.02 0.38 -0.39 -0.55 8.25 7.67 1iweA1 ILE 291 HA -0.02 0.04 0.86 -0.75 4.18 4.31 1iweA1 ILE 291 HB -0.02 0.17 0.15 -0.04 1.89 2.14 1iweA1 ILE 291 HG12 -0.00 -0.05 -0.15 -0.04 1.49 1.25 1iweA1 ILE 291 HG13 -0.00 0.00 -0.35 -0.04 1.21 0.82 1iweA1 ILE 291 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 1iweA1 ILE 291 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 1iweA1 GLY 292 H -0.04 0.70 0.06 -0.55 8.43 8.60 1iweA1 GLY 292 HA2 -0.03 0.16 0.69 -0.51 4.01 4.32 1iweA1 GLY 292 HA3 -0.04 -0.05 0.29 -0.51 4.01 3.70 1iweA1 ASP 293 H -0.07 0.11 0.13 -0.55 8.40 8.02 1iweA1 ASP 293 HA -0.13 0.09 0.52 -0.75 4.63 4.35 1iweA1 ASP 293 HB2 -0.22 -0.04 0.15 -0.04 2.71 2.56 1iweA1 ASP 293 HB3 -0.75 -0.04 -0.03 -0.04 2.70 1.84 1iweA1 VAL 294 H -0.17 0.16 0.24 -0.55 8.24 7.92 1iweA1 VAL 294 HA -0.11 0.14 0.93 -0.75 4.13 4.34 1iweA1 VAL 294 HB 0.05 0.07 0.18 -0.04 2.12 2.38 1iweA1 VAL 294 HG13 0.15 -0.02 -0.22 -0.04 0.97 0.84 1iweA1 VAL 294 HG23 -0.03 0.07 -0.16 -0.04 0.95 0.78 1iweA1 TYR 295 H -0.05 0.97 0.36 -0.55 8.29 9.02 1iweA1 TYR 295 HA 0.08 0.32 1.04 -0.75 4.56 5.25 1iweA1 TYR 295 HB2 0.06 -0.06 0.15 -0.04 3.06 3.17 1iweA1 TYR 295 HB3 0.12 -0.04 -0.12 -0.04 2.98 2.90 1iweA1 TYR 295 HD2 0.13 0.03 -0.14 -0.04 7.15 7.13 1iweA1 TYR 295 HE2 0.17 0.04 -0.13 -0.04 6.85 6.89 1iweA1 GLY 296 H -0.20 0.59 0.36 -0.55 8.43 8.63 1iweA1 GLY 296 HA2 -0.43 0.16 0.82 -0.51 4.01 4.05 1iweA1 GLY 296 HA3 -1.85 0.04 0.31 -0.51 4.01 1.99 1iweA1 VAL 297 H -0.10 0.80 0.30 -0.55 8.24 8.69 1iweA1 VAL 297 HA -0.06 0.14 0.69 -0.75 4.13 4.14 1iweA1 VAL 297 HB -0.05 -0.19 0.03 -0.04 2.12 1.87 1iweA1 VAL 297 HG13 -0.06 -0.03 -0.48 -0.04 0.97 0.36 1iweA1 VAL 297 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.76 1iweA1 VAL 298 H -0.04 0.81 0.36 -0.55 8.24 8.82 1iweA1 VAL 298 HA -0.03 -0.00 0.94 -0.75 4.13 4.29 1iweA1 VAL 298 HB -0.00 0.00 0.05 -0.04 2.12 2.13 1iweA1 VAL 298 HG13 0.05 0.02 -0.23 -0.04 0.97 0.78 1iweA1 VAL 298 HG23 -0.10 0.03 -0.25 -0.04 0.95 0.59 1iweA1 LYS 299 H -0.03 0.04 0.15 -0.55 8.42 8.03 1iweA1 LYS 299 HA -0.04 0.04 0.63 -0.75 4.32 4.20 1iweA1 LYS 299 HB2 -0.12 -0.12 0.16 -0.04 1.87 1.74 1iweA1 LYS 299 HB3 -0.21 0.34 0.18 -0.04 1.79 2.07 1iweA1 LYS 299 HG2 -0.50 -0.08 0.00 -0.04 1.46 0.84 1iweA1 LYS 299 HG3 -0.18 -0.03 -0.03 -0.04 1.46 1.18 1iweA1 LYS 299 HD2 -1.01 0.03 -0.14 -0.04 1.69 0.52 1iweA1 LYS 299 HD3 -0.45 0.02 -0.07 -0.04 1.68 1.14 1iweA1 LYS 299 HE2 -0.12 0.16 0.10 -0.04 2.99 3.08 1iweA1 LYS 299 HE3 -0.15 -0.14 -0.06 -0.04 2.99 2.60 1iweA1 ALA 300 H 0.07 0.68 0.28 -0.55 8.40 8.88 1iweA1 ALA 300 HA 0.32 0.00 0.31 -0.75 4.34 4.21 1iweA1 ALA 300 HB3 0.31 0.00 -0.04 -0.04 1.41 1.64 1iweA1 TYR 301 H -0.22 0.09 -0.50 -0.55 8.29 7.12 1iweA1 TYR 301 HA 0.26 0.05 0.65 -0.75 4.56 4.76 1iweA1 TYR 301 HB2 0.08 0.24 0.13 -0.04 3.06 3.47 1iweA1 TYR 301 HB3 0.13 -0.01 -0.08 -0.04 2.98 2.98 1iweA1 TYR 301 HD2 0.06 0.04 -0.21 -0.04 7.15 7.01 1iweA1 TYR 301 HE2 0.01 0.03 -0.12 -0.04 6.85 6.73 1iweA1 THR 302 H 0.39 0.55 -0.06 -0.55 8.28 8.62 1iweA1 THR 302 HA 0.16 0.12 0.90 -0.75 4.39 4.81 1iweA1 THR 302 HB 0.64 0.02 -0.19 -0.04 4.32 4.74 1iweA1 THR 302 HG23 0.43 -0.02 -0.11 -0.04 1.22 1.48 1iweA1 THR 303 H 0.12 0.16 0.18 -0.55 8.28 8.20 1iweA1 THR 303 HA 0.15 0.30 0.79 -0.75 4.39 4.88 1iweA1 THR 303 HB 0.03 0.03 -0.01 -0.04 4.32 4.32 1iweA1 THR 303 HG23 0.15 -0.02 -0.31 -0.04 1.22 1.00 1iweA1 ARG 304 H -0.16 0.57 0.18 -0.55 8.46 8.50 1iweA1 ARG 304 HA -0.09 0.07 0.41 -0.75 4.34 3.97 1iweA1 ARG 304 HB2 -0.67 0.03 0.06 -0.04 1.90 1.28 1iweA1 ARG 304 HB3 -0.89 -0.00 -0.27 -0.04 1.80 0.59 1iweA1 ARG 304 HG2 -1.00 -0.10 -0.16 -0.04 1.67 0.37 1iweA1 ARG 304 HG3 -0.49 0.06 -0.37 -0.04 1.67 0.83 1iweA1 ARG 304 HD2 -2.37 -0.07 -0.15 -0.04 3.22 0.59 1iweA1 ARG 304 HD3 -0.80 0.17 -0.35 -0.04 3.22 2.20 1iweA1 VAL 305 H -0.06 0.23 0.10 -0.55 8.24 7.97 1iweA1 VAL 305 HA -0.05 0.14 0.94 -0.75 4.13 4.41 1iweA1 VAL 305 HB 0.00 -0.02 -0.08 -0.04 2.12 1.98 1iweA1 VAL 305 HG13 0.03 -0.02 0.07 -0.04 0.97 1.01 1iweA1 VAL 305 HG23 0.03 0.03 -0.17 -0.04 0.95 0.79 1iweA1 GLY 306 H -0.06 0.20 0.13 -0.55 8.43 8.15 1iweA1 GLY 306 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.79 1iweA1 GLY 306 HA3 -0.02 0.25 0.88 -0.51 4.01 4.61 1iweA1 ILE 307 H 0.00 0.33 0.13 -0.55 8.25 8.16 1iweA1 ILE 307 HA -0.19 0.08 0.53 -0.75 4.18 3.84 1iweA1 ILE 307 HB -0.00 0.06 0.05 -0.04 1.89 1.96 1iweA1 ILE 307 HG12 0.01 -0.14 -0.38 -0.04 1.49 0.95 1iweA1 ILE 307 HG13 0.03 0.14 -0.21 -0.04 1.21 1.14 1iweA1 ILE 307 HG23 -0.48 0.01 0.02 -0.04 0.93 0.44 1iweA1 ILE 307 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1iweA1 GLY 308 H -0.48 0.07 0.08 -0.55 8.43 7.55 1iweA1 GLY 308 HA2 -0.75 -0.06 0.32 -0.51 4.01 3.01 1iweA1 GLY 308 HA3 -0.29 0.30 0.89 -0.51 4.01 4.39 1iweA1 ALA 309 H -0.08 0.10 0.10 -0.55 8.40 7.97 1iweA1 ALA 309 HA -0.06 0.03 0.33 -0.75 4.34 3.88 1iweA1 ALA 309 HB3 0.06 0.03 -0.03 -0.04 1.41 1.43 1iweA1 PHE 310 H 0.06 0.19 -0.05 -0.55 8.34 7.98 1iweA1 PHE 310 HA -0.14 0.08 0.54 -0.75 4.62 4.34 1iweA1 PHE 310 HB2 -0.39 0.22 -0.28 -0.04 3.15 2.66 1iweA1 PHE 310 HB3 -0.15 -0.01 0.09 -0.04 3.06 2.95 1iweA1 PHE 310 HD2 0.00 0.02 -0.17 -0.04 7.28 7.09 1iweA1 PHE 310 HE2 0.13 -0.01 -0.57 -0.04 7.38 6.88 1iweA1 PHE 310 HZ 0.11 0.25 -0.62 -0.04 7.32 7.02 1iweA1 PRO 311 HA -0.01 0.20 0.45 -0.51 4.44 4.56 1iweA1 PRO 311 HB2 0.18 -0.10 0.01 -0.04 2.28 2.33 1iweA1 PRO 311 HB3 -0.30 0.04 -0.01 -0.04 2.02 1.70 1iweA1 PRO 311 HG2 -0.18 -0.01 -0.01 -0.04 2.03 1.78 1iweA1 PRO 311 HG3 -0.17 0.28 0.05 -0.04 2.03 2.14 1iweA1 PRO 311 HD2 0.65 0.05 0.05 -0.04 3.68 4.39 1iweA1 PRO 311 HD3 0.31 0.17 -0.22 -0.04 3.65 3.88 1iweA1 THR 312 H 0.33 0.09 -0.21 -0.55 8.28 7.94 1iweA1 THR 312 HA 0.31 0.22 0.68 -0.75 4.39 4.84 1iweA1 THR 312 HB 0.55 -0.14 0.09 -0.04 4.32 4.78 1iweA1 THR 312 HG23 0.40 0.00 -0.12 -0.04 1.22 1.46 1iweA1 GLU 313 H -0.56 0.32 -0.55 -0.55 8.60 7.27 1iweA1 GLU 313 HA -1.18 0.04 0.20 -0.75 4.29 2.59 1iweA1 GLU 313 HB2 -1.33 -0.02 0.02 -0.04 2.09 0.71 1iweA1 GLU 313 HB3 -0.39 0.09 0.07 -0.04 1.99 1.73 1iweA1 GLU 313 HG2 -0.24 -0.10 -0.30 -0.04 2.34 1.65 1iweA1 GLU 313 HG3 -0.36 0.04 -0.06 -0.04 2.34 1.91 1iweA1 GLN 314 H -0.36 0.82 0.50 -0.55 8.47 8.88 1iweA1 GLN 314 HA -0.17 0.19 0.97 -0.75 4.36 4.59 1iweA1 GLN 314 HB2 -0.41 0.02 0.15 -0.04 2.15 1.87 1iweA1 GLN 314 HB3 -0.30 -0.21 0.03 -0.04 2.02 1.49 1iweA1 GLN 314 HG2 -0.50 0.15 0.05 -0.04 2.40 2.07 1iweA1 GLN 314 HG3 -1.10 -0.08 -0.02 -0.04 2.39 1.16 1iweA1 GLN 314 HE21 0.17 -0.03 -0.05 -0.04 6.97 7.02 1iweA1 GLN 314 HE22 0.08 0.35 -0.25 -0.04 7.69 7.83 1iweA1 ILE 315 H -0.12 0.31 -0.01 -0.55 8.25 7.88 1iweA1 ILE 315 HA -0.11 0.13 0.79 -0.75 4.18 4.24 1iweA1 ILE 315 HB -0.07 0.03 0.22 -0.04 1.89 2.02 1iweA1 ILE 315 HG12 -0.09 0.02 -0.04 -0.04 1.49 1.34 1iweA1 ILE 315 HG13 -0.13 -0.06 -0.23 -0.04 1.21 0.75 1iweA1 ILE 315 HG23 -0.06 0.00 0.03 -0.04 0.93 0.87 1iweA1 ILE 315 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.78 1iweA1 ASN 316 H -0.12 0.32 -0.02 -0.55 8.53 8.17 1iweA1 ASN 316 HA -0.07 0.20 0.46 -0.75 4.76 4.61 1iweA1 ASN 316 HB2 -0.06 -0.16 0.21 -0.04 2.88 2.84 1iweA1 ASN 316 HB3 -0.06 0.29 -0.02 -0.04 2.79 2.95 1iweA1 ASN 316 HD21 -0.07 0.06 -0.06 -0.04 7.03 6.92 1iweA1 ASN 316 HD22 -0.05 0.16 -0.12 -0.04 7.74 7.69 1iweA1 GLU 317 H -0.07 0.24 0.16 -0.55 8.60 8.38 1iweA1 GLU 317 HA -0.08 0.12 0.41 -0.75 4.29 3.99 1iweA1 GLU 317 HB2 -0.05 0.06 0.16 -0.04 2.09 2.21 1iweA1 GLU 317 HB3 -0.06 -0.02 0.14 -0.04 1.99 2.01 1iweA1 GLU 317 HG2 -0.06 0.01 -0.12 -0.04 2.34 2.12 1iweA1 GLU 317 HG3 -0.06 0.01 0.05 -0.04 2.34 2.30 1iweA1 ILE 318 H -0.12 0.09 -0.14 -0.55 8.25 7.54 1iweA1 ILE 318 HA -0.19 0.12 0.45 -0.75 4.18 3.81 1iweA1 ILE 318 HB -0.26 -0.02 0.04 -0.04 1.89 1.60 1iweA1 ILE 318 HG12 0.05 0.05 0.03 -0.04 1.49 1.58 1iweA1 ILE 318 HG13 -0.02 0.07 0.04 -0.04 1.21 1.26 1iweA1 ILE 318 HG23 -0.73 0.02 -0.08 -0.04 0.93 0.10 1iweA1 ILE 318 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 1iweA1 GLY 319 H -0.21 -0.01 -0.32 -0.55 8.43 7.34 1iweA1 GLY 319 HA2 -0.29 0.01 0.41 -0.51 4.01 3.63 1iweA1 GLY 319 HA3 -0.20 0.43 0.47 -0.51 4.01 4.20 1iweA1 ASP 320 H -0.14 0.50 -0.06 -0.55 8.40 8.15 1iweA1 ASP 320 HA -0.14 0.05 0.42 -0.75 4.63 4.21 1iweA1 ASP 320 HB2 -0.10 0.09 0.08 -0.04 2.71 2.74 1iweA1 ASP 320 HB3 -0.09 -0.01 0.04 -0.04 2.70 2.60 1iweA1 LEU 321 H -0.17 0.36 -0.31 -0.55 8.37 7.70 1iweA1 LEU 321 HA -0.13 0.03 0.47 -0.75 4.35 3.97 1iweA1 LEU 321 HB2 -0.13 0.07 0.15 -0.04 1.64 1.69 1iweA1 LEU 321 HB3 -0.20 0.10 0.17 -0.04 1.64 1.67 1iweA1 LEU 321 HG -0.16 0.03 -0.13 -0.04 1.64 1.33 1iweA1 LEU 321 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 1iweA1 LEU 321 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 1iweA1 LEU 322 H -0.29 0.51 -0.07 -0.55 8.37 7.98 1iweA1 LEU 322 HA -0.43 0.05 0.39 -0.75 4.35 3.60 1iweA1 LEU 322 HB2 -0.34 0.08 0.12 -0.04 1.64 1.46 1iweA1 LEU 322 HB3 -0.78 -0.03 -0.05 -0.04 1.64 0.74 1iweA1 LEU 322 HG -0.47 0.16 0.05 -0.04 1.64 1.33 1iweA1 LEU 322 HD13 -0.49 -0.01 -0.14 -0.04 0.93 0.25 1iweA1 LEU 322 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 1iweA1 GLN 323 H -0.23 0.57 -0.09 -0.55 8.47 8.17 1iweA1 GLN 323 HA -0.20 -0.01 0.32 -0.75 4.36 3.72 1iweA1 GLN 323 HB2 -0.20 0.08 0.14 -0.04 2.15 2.13 1iweA1 GLN 323 HB3 -0.24 0.03 0.17 -0.04 2.02 1.93 1iweA1 GLN 323 HG2 -0.39 0.05 0.10 -0.04 2.40 2.12 1iweA1 GLN 323 HG3 -0.29 0.00 0.03 -0.04 2.39 2.09 1iweA1 GLN 323 HE21 -3.07 -0.05 -0.19 -0.04 6.97 3.62 1iweA1 GLN 323 HE22 -1.28 0.46 0.06 -0.04 7.69 6.90 1iweA1 ASN 324 H -0.20 0.67 -0.13 -0.55 8.53 8.33 1iweA1 ASN 324 HA -0.22 0.01 0.44 -0.75 4.76 4.24 1iweA1 ASN 324 HB2 -0.09 0.02 0.14 -0.04 2.88 2.91 1iweA1 ASN 324 HB3 -0.09 0.03 0.19 -0.04 2.79 2.88 1iweA1 ASN 324 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.00 1iweA1 ASN 324 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 1iweA1 ARG 325 H -0.12 0.70 0.01 -0.55 8.46 8.50 1iweA1 ARG 325 HA -0.00 0.02 0.47 -0.75 4.34 4.07 1iweA1 ARG 325 HB2 -0.12 0.10 0.16 -0.04 1.90 1.99 1iweA1 ARG 325 HB3 -0.04 -0.09 0.10 -0.04 1.80 1.72 1iweA1 ARG 325 HG2 -0.04 -0.07 0.06 -0.04 1.67 1.58 1iweA1 ARG 325 HG3 -0.08 0.03 0.14 -0.04 1.67 1.71 1iweA1 ARG 325 HD2 -0.09 -0.10 0.02 -0.04 3.22 3.01 1iweA1 ARG 325 HD3 -0.13 0.03 -0.01 -0.04 3.22 3.06 1iweA1 GLY 326 H -0.09 0.52 -0.37 -0.55 8.43 7.95 1iweA1 GLY 326 HA2 0.12 0.03 0.61 -0.51 4.01 4.26 1iweA1 GLY 326 HA3 0.15 0.00 0.25 -0.51 4.01 3.90 1iweA1 HIS 327 H 0.02 0.34 -0.45 -0.55 8.41 7.78 1iweA1 HIS 327 HA 0.14 0.03 0.28 -0.75 4.63 4.32 1iweA1 HIS 327 HB2 0.14 0.01 -0.17 -0.04 3.26 3.20 1iweA1 HIS 327 HB3 0.13 0.09 0.05 -0.04 3.20 3.42 1iweA1 HIS 327 HD2 0.17 -0.00 -0.02 -0.04 6.97 7.07 1iweA1 HIS 327 HE1 0.16 -0.01 -0.04 -0.04 7.75 7.82 1iweA1 GLU 328 H -0.36 0.61 -0.07 -0.55 8.60 8.23 1iweA1 GLU 328 HA 0.01 0.12 0.51 -0.75 4.29 4.17 1iweA1 GLU 328 HB2 -0.31 -0.01 0.18 -0.04 2.09 1.91 1iweA1 GLU 328 HB3 -0.13 -0.10 0.00 -0.04 1.99 1.72 1iweA1 GLU 328 HG2 0.05 0.05 -0.17 -0.04 2.34 2.22 1iweA1 GLU 328 HG3 0.12 -0.05 -0.19 -0.04 2.34 2.18 1iweA1 TRP 329 H 0.27 0.52 0.18 -0.55 7.97 8.40 1iweA1 TRP 329 HA 0.03 0.20 0.75 -0.75 4.62 4.84 1iweA1 TRP 329 HB2 0.07 -0.00 -0.09 -0.04 3.23 3.17 1iweA1 TRP 329 HB3 0.04 0.06 -0.16 -0.04 3.23 3.13 1iweA1 TRP 329 HD1 -0.01 0.17 -0.32 -0.04 7.22 7.01 1iweA1 TRP 329 HE1 -0.04 -0.07 -0.04 -0.04 10.20 10.01 1iweA1 TRP 329 HE3 -0.64 0.05 -0.25 -0.04 7.59 6.71 1iweA1 TRP 329 HZ2 -0.08 -0.03 -0.06 -0.04 7.44 7.24 1iweA1 TRP 329 HZ3 -0.51 0.02 -0.03 -0.04 7.13 6.56 1iweA1 TRP 329 HH2 -0.13 -0.01 -0.04 -0.04 7.19 6.96 1iweA1 GLY 330 H 0.20 0.61 0.01 -0.55 8.43 8.71 1iweA1 GLY 330 HA2 0.13 0.03 0.44 -0.51 4.01 4.10 1iweA1 GLY 330 HA3 0.12 -0.09 0.35 -0.51 4.01 3.89 1iweA1 VAL 331 H 0.13 0.14 0.23 -0.55 8.24 8.20 1iweA1 VAL 331 HA 0.13 0.20 0.38 -0.75 4.13 4.08 1iweA1 VAL 331 HB 0.07 0.04 -0.02 -0.04 2.12 2.18 1iweA1 VAL 331 HG13 0.08 -0.00 0.01 -0.04 0.97 1.02 1iweA1 VAL 331 HG23 0.11 -0.01 -0.31 -0.04 0.95 0.69 1iweA1 THR 332 H 0.15 -0.08 -0.18 -0.55 8.28 7.62 1iweA1 THR 332 HA 0.16 0.19 0.55 -0.75 4.39 4.54 1iweA1 THR 332 HB 0.11 -0.14 0.08 -0.04 4.32 4.34 1iweA1 THR 332 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 1iweA1 THR 333 H 0.09 -0.15 -0.11 -0.55 8.28 7.55 1iweA1 THR 333 HA 0.02 0.31 0.95 -0.75 4.39 4.93 1iweA1 THR 333 HB 0.04 0.06 0.02 -0.04 4.32 4.39 1iweA1 THR 333 HG23 0.03 0.02 -0.05 -0.04 1.22 1.19 1iweA1 GLY 334 H 0.11 0.14 0.05 -0.55 8.43 8.18 1iweA1 GLY 334 HA2 0.12 0.15 0.24 -0.51 4.01 4.01 1iweA1 GLY 334 HA3 0.04 0.16 0.64 -0.51 4.01 4.34 1iweA1 ARG 335 H 0.10 -0.08 -0.29 -0.55 8.46 7.65 1iweA1 ARG 335 HA 0.13 0.08 0.33 -0.75 4.34 4.13 1iweA1 ARG 335 HB2 0.08 -0.13 -0.02 -0.04 1.90 1.79 1iweA1 ARG 335 HB3 0.07 0.13 -0.03 -0.04 1.80 1.93 1iweA1 ARG 335 HG2 0.05 0.05 -0.02 -0.04 1.67 1.72 1iweA1 ARG 335 HG3 0.06 -0.02 -0.07 -0.04 1.67 1.59 1iweA1 ARG 335 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 1iweA1 ARG 335 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 1iweA1 LYS 336 H 0.16 0.09 0.17 -0.55 8.42 8.27 1iweA1 LYS 336 HA -0.04 0.19 0.64 -0.75 4.32 4.35 1iweA1 LYS 336 HB2 0.19 -0.02 0.14 -0.04 1.87 2.14 1iweA1 LYS 336 HB3 0.02 -0.05 0.07 -0.04 1.79 1.78 1iweA1 LYS 336 HG2 -0.37 0.18 0.10 -0.04 1.46 1.33 1iweA1 LYS 336 HG3 -0.24 -0.02 0.04 -0.04 1.46 1.20 1iweA1 LYS 336 HD2 -0.09 -0.00 -0.11 -0.04 1.69 1.45 1iweA1 LYS 336 HD3 -0.18 -0.02 -0.01 -0.04 1.68 1.43 1iweA1 LYS 336 HE2 0.05 0.00 -0.01 -0.04 2.99 3.00 1iweA1 LYS 336 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1iweA1 ARG 337 H -0.22 0.58 0.20 -0.55 8.46 8.46 1iweA1 ARG 337 HA -0.03 0.03 0.61 -0.75 4.34 4.20 1iweA1 ARG 337 HB2 -0.08 0.04 -0.09 -0.04 1.90 1.72 1iweA1 ARG 337 HB3 -0.02 0.04 -0.16 -0.04 1.80 1.62 1iweA1 ARG 337 HG2 0.01 -0.07 -0.20 -0.04 1.67 1.37 1iweA1 ARG 337 HG3 0.02 -0.02 -0.30 -0.04 1.67 1.33 1iweA1 ARG 337 HD2 0.01 0.02 -0.24 -0.04 3.22 2.96 1iweA1 ARG 337 HD3 0.02 0.01 -0.21 -0.04 3.22 2.99 1iweA1 ARG 338 H -0.02 0.46 0.31 -0.55 8.46 8.65 1iweA1 ARG 338 HA 0.02 0.05 0.61 -0.75 4.34 4.25 1iweA1 ARG 338 HB2 0.15 0.05 0.16 -0.04 1.90 2.22 1iweA1 ARG 338 HB3 0.19 -0.03 0.06 -0.04 1.80 1.98 1iweA1 ARG 338 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1iweA1 ARG 338 HG3 -0.02 -0.06 0.14 -0.04 1.67 1.70 1iweA1 ARG 338 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.12 1iweA1 ARG 338 HD3 -0.10 0.10 0.01 -0.04 3.22 3.19 1iweA1 CYS 339 H 0.02 0.16 0.23 -0.55 8.50 8.36 1iweA1 CYS 339 HA 0.30 0.34 1.10 -0.75 4.58 5.57 1iweA1 CYS 339 HB2 -0.10 0.01 0.14 -0.04 2.97 2.98 1iweA1 CYS 339 HB3 0.00 -0.02 0.07 -0.04 2.97 2.98 1iweA1 GLY 340 H 0.25 0.63 0.32 -0.55 8.43 9.08 1iweA1 GLY 340 HA2 -0.37 -0.01 0.51 -0.51 4.01 3.63 1iweA1 GLY 340 HA3 -0.24 0.06 0.08 -0.51 4.01 3.41 1iweA1 TRP 341 H -0.01 0.32 0.14 -0.55 7.97 7.87 1iweA1 TRP 341 HA 0.18 0.06 0.51 -0.75 4.62 4.61 1iweA1 TRP 341 HB2 0.33 -0.06 0.01 -0.04 3.23 3.47 1iweA1 TRP 341 HB3 0.20 0.32 0.16 -0.04 3.23 3.86 1iweA1 TRP 341 HD1 -0.19 0.07 0.02 -0.04 7.22 7.07 1iweA1 TRP 341 HE1 -0.30 0.00 -0.01 -0.04 10.20 9.86 1iweA1 TRP 341 HE3 0.04 0.13 0.17 -0.04 7.59 7.90 1iweA1 TRP 341 HZ2 -0.15 -0.01 0.00 -0.04 7.44 7.24 1iweA1 TRP 341 HZ3 -0.10 0.08 0.14 -0.04 7.13 7.21 1iweA1 TRP 341 HH2 -0.13 0.10 0.08 -0.04 7.19 7.20 1iweA1 LEU 342 H 0.56 0.26 0.31 -0.55 8.37 8.96 1iweA1 LEU 342 HA 0.33 0.04 0.33 -0.75 4.35 4.29 1iweA1 LEU 342 HB2 0.41 0.30 0.18 -0.04 1.64 2.49 1iweA1 LEU 342 HB3 0.31 -0.07 0.12 -0.04 1.64 1.96 1iweA1 LEU 342 HG 0.20 -0.10 -0.20 -0.04 1.64 1.49 1iweA1 LEU 342 HD13 0.20 0.00 -0.15 -0.04 0.93 0.93 1iweA1 LEU 342 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 1iweA1 ASP 343 H 0.26 0.22 0.07 -0.55 8.40 8.39 1iweA1 ASP 343 HA 0.26 0.11 0.90 -0.75 4.63 5.15 1iweA1 ASP 343 HB2 0.44 0.13 -0.12 -0.04 2.71 3.12 1iweA1 ASP 343 HB3 0.32 -0.01 0.13 -0.04 2.70 3.10 1iweA1 LEU 344 H 0.13 0.82 0.17 -0.55 8.37 8.95 1iweA1 LEU 344 HA 0.09 0.05 0.47 -0.75 4.35 4.20 1iweA1 LEU 344 HB2 0.07 0.11 0.17 -0.04 1.64 1.94 1iweA1 LEU 344 HB3 0.06 0.05 0.03 -0.04 1.64 1.74 1iweA1 LEU 344 HG 0.14 0.03 -0.06 -0.04 1.64 1.72 1iweA1 LEU 344 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1iweA1 LEU 344 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.81 1iweA1 MET 345 H -0.02 0.10 -0.26 -0.55 8.47 7.75 1iweA1 MET 345 HA -0.05 0.16 0.29 -0.75 4.52 4.17 1iweA1 MET 345 HB2 -0.42 -0.08 -0.06 -0.04 2.15 1.55 1iweA1 MET 345 HB3 -0.36 0.06 -0.13 -0.04 2.03 1.56 1iweA1 MET 345 HG2 -0.38 -0.02 -0.33 -0.04 2.63 1.86 1iweA1 MET 345 HG3 -1.58 -0.02 -0.20 -0.04 2.56 0.71 1iweA1 MET 345 HE3 -0.17 0.01 -0.18 -0.04 2.10 1.72 1iweA1 ILE 346 H 0.10 0.10 -0.30 -0.55 8.25 7.60 1iweA1 ILE 346 HA -0.31 0.10 0.44 -0.75 4.18 3.66 1iweA1 ILE 346 HB -0.43 0.02 0.07 -0.04 1.89 1.50 1iweA1 ILE 346 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.38 1iweA1 ILE 346 HG13 0.05 0.23 0.10 -0.04 1.21 1.54 1iweA1 ILE 346 HG23 0.13 -0.00 -0.03 -0.04 0.93 0.98 1iweA1 ILE 346 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.51 1iweA1 LEU 347 H 0.04 0.23 -0.27 -0.55 8.37 7.82 1iweA1 LEU 347 HA 0.06 0.09 0.53 -0.75 4.35 4.28 1iweA1 LEU 347 HB2 0.07 0.08 0.16 -0.04 1.64 1.90 1iweA1 LEU 347 HB3 0.08 0.00 0.00 -0.04 1.64 1.68 1iweA1 LEU 347 HG 0.06 0.10 0.05 -0.04 1.64 1.82 1iweA1 LEU 347 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1iweA1 LEU 347 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 1iweA1 ARG 348 H 0.06 0.71 -0.02 -0.55 8.46 8.66 1iweA1 ARG 348 HA 0.12 0.10 0.53 -0.75 4.34 4.33 1iweA1 ARG 348 HB2 0.07 0.05 0.12 -0.04 1.90 2.09 1iweA1 ARG 348 HB3 0.07 -0.01 0.04 -0.04 1.80 1.86 1iweA1 ARG 348 HG2 0.06 0.10 0.08 -0.04 1.67 1.87 1iweA1 ARG 348 HG3 0.06 -0.07 0.03 -0.04 1.67 1.64 1iweA1 ARG 348 HD2 0.04 -0.08 -0.13 -0.04 3.22 3.00 1iweA1 ARG 348 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1iweA1 TYR 349 H 0.09 0.33 -0.27 -0.55 8.29 7.89 1iweA1 TYR 349 HA -0.06 0.07 0.51 -0.75 4.56 4.33 1iweA1 TYR 349 HB2 -0.11 0.01 0.14 -0.04 3.06 3.06 1iweA1 TYR 349 HB3 -0.35 0.08 0.19 -0.04 2.98 2.85 1iweA1 TYR 349 HD2 -0.22 -0.03 -0.03 -0.04 7.15 6.83 1iweA1 TYR 349 HE2 0.02 0.10 -0.03 -0.04 6.85 6.89 1iweA1 ALA 350 H -0.02 0.62 -0.05 -0.55 8.40 8.40 1iweA1 ALA 350 HA -0.31 -0.05 0.41 -0.75 4.34 3.64 1iweA1 ALA 350 HB3 0.08 0.03 0.20 -0.04 1.41 1.68 1iweA1 HIS 351 H 0.05 0.54 -0.27 -0.55 8.41 8.18 1iweA1 HIS 351 HA -0.85 -0.14 0.45 -0.75 4.63 3.33 1iweA1 HIS 351 HB2 0.15 0.04 0.14 -0.04 3.26 3.55 1iweA1 HIS 351 HB3 -0.04 0.16 0.16 -0.04 3.20 3.43 1iweA1 HIS 351 HD2 -0.01 0.08 -0.01 -0.04 6.97 6.97 1iweA1 HIS 351 HE1 0.03 0.34 -0.06 -0.04 7.75 8.02 1iweA1 MET 352 H -0.21 0.41 -0.30 -0.55 8.47 7.82 1iweA1 MET 352 HA -0.33 0.05 0.44 -0.75 4.52 3.93 1iweA1 MET 352 HB2 -0.25 0.14 0.25 -0.04 2.15 2.24 1iweA1 MET 352 HB3 -0.22 -0.07 0.03 -0.04 2.03 1.73 1iweA1 MET 352 HG2 -0.11 -0.04 0.08 -0.04 2.63 2.53 1iweA1 MET 352 HG3 -0.05 0.25 0.14 -0.04 2.56 2.86 1iweA1 MET 352 HE3 -0.05 -0.01 0.01 -0.04 2.10 2.01 1iweA1 VAL 353 H -0.51 0.32 -0.28 -0.55 8.24 7.21 1iweA1 VAL 353 HA -0.48 0.15 0.72 -0.75 4.13 3.77 1iweA1 VAL 353 HB -0.64 0.05 0.14 -0.04 2.12 1.64 1iweA1 VAL 353 HG13 -0.89 -0.06 -0.05 -0.04 0.97 -0.07 1iweA1 VAL 353 HG23 -0.90 0.03 -0.02 -0.04 0.95 0.02 1iweA1 ASN 354 H -0.56 0.56 0.10 -0.55 8.53 8.08 1iweA1 ASN 354 HA -0.31 0.03 0.78 -0.75 4.76 4.51 1iweA1 ASN 354 HB2 -1.18 0.11 0.03 -0.04 2.88 1.80 1iweA1 ASN 354 HB3 -0.43 -0.02 -0.07 -0.04 2.79 2.23 1iweA1 ASN 354 HD21 -0.02 -0.11 0.01 -0.04 7.03 6.88 1iweA1 ASN 354 HD22 -0.04 0.05 -0.06 -0.04 7.74 7.65 1iweA1 GLY 355 H -0.56 0.63 0.01 -0.55 8.43 7.97 1iweA1 GLY 355 HA2 -0.45 0.11 0.33 -0.51 4.01 3.50 1iweA1 GLY 355 HA3 -0.22 0.03 0.36 -0.51 4.01 3.68 1iweA1 PHE 356 H -0.02 -0.01 -0.05 -0.55 8.34 7.71 1iweA1 PHE 356 HA 0.07 0.09 0.35 -0.75 4.62 4.37 1iweA1 PHE 356 HB2 0.04 0.03 -0.00 -0.04 3.15 3.18 1iweA1 PHE 356 HB3 0.08 0.02 0.00 -0.04 3.06 3.13 1iweA1 PHE 356 HD2 0.03 0.10 -0.18 -0.04 7.28 7.19 1iweA1 PHE 356 HE2 0.01 0.01 -0.15 -0.04 7.38 7.22 1iweA1 PHE 356 HZ -0.02 -0.06 -0.14 -0.04 7.32 7.05 1iweA1 THR 357 H 0.18 0.54 0.47 -0.55 8.28 8.92 1iweA1 THR 357 HA 0.12 0.19 0.74 -0.75 4.39 4.68 1iweA1 THR 357 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1iweA1 THR 357 HG23 0.01 0.07 0.11 -0.04 1.22 1.37 1iweA1 ALA 358 H 0.29 0.27 0.24 -0.55 8.40 8.65 1iweA1 ALA 358 HA 0.16 0.21 0.55 -0.75 4.34 4.50 1iweA1 ALA 358 HB3 0.38 -0.00 -0.05 -0.04 1.41 1.69 1iweA1 LEU 359 H 0.07 0.75 0.40 -0.55 8.37 9.05 1iweA1 LEU 359 HA -0.03 0.17 1.15 -0.75 4.35 4.88 1iweA1 LEU 359 HB2 0.00 -0.03 -0.04 -0.04 1.64 1.53 1iweA1 LEU 359 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 1iweA1 LEU 359 HG -0.04 0.04 -0.34 -0.04 1.64 1.27 1iweA1 LEU 359 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1iweA1 LEU 359 HD23 -0.25 -0.00 -0.11 -0.04 0.89 0.49 1iweA1 ALA 360 H -0.01 0.55 0.23 -0.55 8.40 8.63 1iweA1 ALA 360 HA 0.20 0.14 0.92 -0.75 4.34 4.86 1iweA1 ALA 360 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.37 1iweA1 LEU 361 H 0.11 0.62 0.25 -0.55 8.37 8.80 1iweA1 LEU 361 HA 0.07 0.39 0.93 -0.75 4.35 4.98 1iweA1 LEU 361 HB2 0.10 -0.02 0.10 -0.04 1.64 1.78 1iweA1 LEU 361 HB3 0.13 -0.03 0.29 -0.04 1.64 1.99 1iweA1 LEU 361 HG 0.19 -0.03 -0.09 -0.04 1.64 1.67 1iweA1 LEU 361 HD13 0.14 0.08 -0.09 -0.04 0.93 1.02 1iweA1 LEU 361 HD23 0.23 0.00 -0.01 -0.04 0.89 1.06 1iweA1 THR 362 H 0.04 0.51 0.27 -0.55 8.28 8.56 1iweA1 THR 362 HA 0.06 0.00 1.01 -0.75 4.39 4.71 1iweA1 THR 362 HB 0.01 -0.07 0.15 -0.04 4.32 4.36 1iweA1 THR 362 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 1iweA1 LYS 363 H 0.06 0.13 0.16 -0.55 8.42 8.22 1iweA1 LYS 363 HA 0.11 0.03 0.28 -0.75 4.32 3.98 1iweA1 LYS 363 HB2 0.04 0.02 -0.23 -0.04 1.87 1.66 1iweA1 LYS 363 HB3 0.28 -0.01 0.21 -0.04 1.79 2.24 1iweA1 LYS 363 HG2 0.10 0.04 0.02 -0.04 1.46 1.58 1iweA1 LYS 363 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.40 1iweA1 LYS 363 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 1iweA1 LYS 363 HD3 0.20 0.01 -0.00 -0.04 1.68 1.85 1iweA1 LYS 363 HE2 0.10 0.07 0.01 -0.04 2.99 3.13 1iweA1 LYS 363 HE3 0.04 -0.09 -0.02 -0.04 2.99 2.87 1iweA1 LEU 364 H 0.13 0.46 -0.14 -0.55 8.37 8.28 1iweA1 LEU 364 HA 0.24 0.07 0.37 -0.75 4.35 4.27 1iweA1 LEU 364 HB2 0.13 0.04 0.02 -0.04 1.64 1.79 1iweA1 LEU 364 HB3 0.09 0.07 0.01 -0.04 1.64 1.76 1iweA1 LEU 364 HG 0.15 -0.07 -0.03 -0.04 1.64 1.65 1iweA1 LEU 364 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 1iweA1 LEU 364 HD23 -0.25 -0.00 -0.12 -0.04 0.89 0.48 1iweA1 ASP 365 H 0.14 0.13 -0.22 -0.55 8.40 7.90 1iweA1 ASP 365 HA 0.24 0.06 0.40 -0.75 4.63 4.56 1iweA1 ASP 365 HB2 0.10 -0.06 0.08 -0.04 2.71 2.79 1iweA1 ASP 365 HB3 0.10 0.07 0.06 -0.04 2.70 2.89 1iweA1 ILE 366 H 0.16 0.40 -0.45 -0.55 8.25 7.81 1iweA1 ILE 366 HA 0.02 0.09 0.32 -0.75 4.18 3.85 1iweA1 ILE 366 HB 0.21 0.22 0.08 -0.04 1.89 2.36 1iweA1 ILE 366 HG12 0.15 0.00 -0.10 -0.04 1.49 1.50 1iweA1 ILE 366 HG13 0.04 0.10 -0.29 -0.04 1.21 1.02 1iweA1 ILE 366 HG23 -0.40 -0.01 -0.18 -0.04 0.93 0.30 1iweA1 ILE 366 HD13 0.16 -0.04 -0.03 -0.04 0.88 0.93 1iweA1 LEU 367 H 0.12 0.41 -0.37 -0.55 8.37 7.99 1iweA1 LEU 367 HA -0.18 0.09 0.60 -0.75 4.35 4.11 1iweA1 LEU 367 HB2 0.04 0.14 0.05 -0.04 1.64 1.84 1iweA1 LEU 367 HB3 -0.37 -0.05 0.13 -0.04 1.64 1.31 1iweA1 LEU 367 HG 0.13 0.02 -0.02 -0.04 1.64 1.73 1iweA1 LEU 367 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.84 1iweA1 LEU 367 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.71 1iweA1 ASP 368 H 0.03 0.56 -0.40 -0.55 8.40 8.04 1iweA1 ASP 368 HA -0.28 -0.01 0.39 -0.75 4.63 3.98 1iweA1 ASP 368 HB2 0.04 0.08 0.10 -0.04 2.71 2.89 1iweA1 ASP 368 HB3 0.06 0.00 -0.04 -0.04 2.70 2.69 1iweA1 VAL 369 H -0.19 0.16 -0.44 -0.55 8.24 7.21 1iweA1 VAL 369 HA -0.17 0.21 0.90 -0.75 4.13 4.33 1iweA1 VAL 369 HB -0.09 -0.01 0.10 -0.04 2.12 2.07 1iweA1 VAL 369 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 1iweA1 VAL 369 HG23 -0.11 0.02 -0.09 -0.04 0.95 0.72 1iweA1 LEU 370 H -0.36 0.40 -0.14 -0.55 8.37 7.72 1iweA1 LEU 370 HA -0.14 0.06 0.71 -0.75 4.35 4.23 1iweA1 LEU 370 HB2 -0.30 0.06 0.09 -0.04 1.64 1.45 1iweA1 LEU 370 HB3 -0.08 0.17 0.06 -0.04 1.64 1.75 1iweA1 LEU 370 HG -0.19 -0.03 0.03 -0.04 1.64 1.42 1iweA1 LEU 370 HD13 0.03 0.01 0.05 -0.04 0.93 0.97 1iweA1 LEU 370 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 1iweA1 SER 371 H -0.10 0.14 0.22 -0.55 8.46 8.16 1iweA1 SER 371 HA -0.13 0.10 0.44 -0.75 4.49 4.15 1iweA1 SER 371 HB2 -0.07 -0.04 0.12 -0.04 3.95 3.92 1iweA1 SER 371 HB3 -0.06 0.02 0.05 -0.04 3.93 3.89 1iweA1 GLU 372 H -0.09 0.13 0.00 -0.55 8.60 8.10 1iweA1 GLU 372 HA -0.12 0.26 0.79 -0.75 4.29 4.47 1iweA1 GLU 372 HB2 -0.14 0.08 -0.03 -0.04 2.09 1.97 1iweA1 GLU 372 HB3 -0.09 0.02 -0.17 -0.04 1.99 1.71 1iweA1 GLU 372 HG2 -0.06 -0.08 -0.02 -0.04 2.34 2.14 1iweA1 GLU 372 HG3 -0.15 -0.03 -0.26 -0.04 2.34 1.86 1iweA1 ILE 373 H -0.16 0.75 0.14 -0.55 8.25 8.43 1iweA1 ILE 373 HA -0.21 0.08 0.91 -0.75 4.18 4.21 1iweA1 ILE 373 HB -0.03 0.03 0.01 -0.04 1.89 1.86 1iweA1 ILE 373 HG12 -0.11 0.00 -0.11 -0.04 1.49 1.23 1iweA1 ILE 373 HG13 -0.22 -0.12 -0.77 -0.04 1.21 0.05 1iweA1 ILE 373 HG23 0.14 0.01 -0.06 -0.04 0.93 0.97 1iweA1 ILE 373 HD13 -0.59 0.04 -0.07 -0.04 0.88 0.22 1iweA1 LYS 374 H -2.16 0.11 0.15 -0.55 8.42 5.97 1iweA1 LYS 374 HA -0.49 0.32 0.95 -0.75 4.32 4.35 1iweA1 LYS 374 HB2 -2.90 -0.04 0.06 -0.04 1.87 -1.05 1iweA1 LYS 374 HB3 -0.97 -0.01 -0.04 -0.04 1.79 0.73 1iweA1 LYS 374 HG2 -0.55 0.03 -0.16 -0.04 1.46 0.74 1iweA1 LYS 374 HG3 -0.98 -0.05 -0.12 -0.04 1.46 0.27 1iweA1 LYS 374 HD2 -0.86 -0.01 -0.05 -0.04 1.69 0.73 1iweA1 LYS 374 HD3 -0.73 0.01 -0.09 -0.04 1.68 0.83 1iweA1 LYS 374 HE2 -0.26 -0.02 -0.07 -0.04 2.99 2.60 1iweA1 LYS 374 HE3 -0.20 0.02 -0.05 -0.04 2.99 2.71 1iweA1 VAL 375 H -0.07 0.41 0.31 -0.55 8.24 8.33 1iweA1 VAL 375 HA 0.28 0.18 0.81 -0.75 4.13 4.65 1iweA1 VAL 375 HB 0.15 0.01 0.03 -0.04 2.12 2.26 1iweA1 VAL 375 HG13 -0.32 0.02 -0.10 -0.04 0.97 0.52 1iweA1 VAL 375 HG23 0.22 -0.02 -0.26 -0.04 0.95 0.84 1iweA1 GLY 376 H 0.32 0.70 0.25 -0.55 8.43 9.17 1iweA1 GLY 376 HA2 -0.16 0.18 0.55 -0.51 4.01 4.07 1iweA1 GLY 376 HA3 0.06 -0.05 0.37 -0.51 4.01 3.88 1iweA1 ILE 377 H -0.02 0.74 0.47 -0.55 8.25 8.88 1iweA1 ILE 377 HA 0.06 0.12 0.97 -0.75 4.18 4.58 1iweA1 ILE 377 HB 0.10 0.02 0.07 -0.04 1.89 2.05 1iweA1 ILE 377 HG12 0.04 0.12 -0.08 -0.04 1.49 1.53 1iweA1 ILE 377 HG13 0.03 -0.01 -0.20 -0.04 1.21 1.00 1iweA1 ILE 377 HG23 0.16 0.03 -0.09 -0.04 0.93 1.00 1iweA1 ILE 377 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.79 1iweA1 SER 378 H -0.03 0.25 0.28 -0.55 8.46 8.41 1iweA1 SER 378 HA -0.13 0.09 0.38 -0.75 4.49 4.07 1iweA1 SER 378 HB2 -0.02 0.07 0.13 -0.04 3.95 4.10 1iweA1 SER 378 HB3 -0.00 0.17 -0.23 -0.04 3.93 3.82 1iweA1 TYR 379 H -0.02 0.27 0.14 -0.55 8.29 8.14 1iweA1 TYR 379 HA -0.03 0.17 0.91 -0.75 4.56 4.86 1iweA1 TYR 379 HB2 -0.03 0.02 0.05 -0.04 3.06 3.06 1iweA1 TYR 379 HB3 -0.03 0.06 -0.10 -0.04 2.98 2.87 1iweA1 TYR 379 HD2 -0.05 0.08 -0.20 -0.04 7.15 6.95 1iweA1 TYR 379 HE2 0.05 -0.00 -0.12 -0.04 6.85 6.74 1iweA1 LYS 380 H 0.07 0.77 0.27 -0.55 8.42 8.98 1iweA1 LYS 380 HA 0.03 0.22 0.58 -0.75 4.32 4.39 1iweA1 LYS 380 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1iweA1 LYS 380 HB3 0.02 -0.13 -0.30 -0.04 1.79 1.34 1iweA1 LYS 380 HG2 0.02 -0.01 -0.32 -0.04 1.46 1.11 1iweA1 LYS 380 HG3 0.03 -0.02 -0.23 -0.04 1.46 1.20 1iweA1 LYS 380 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.51 1iweA1 LYS 380 HD3 0.01 0.13 -0.19 -0.04 1.68 1.60 1iweA1 LYS 380 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.82 1iweA1 LYS 380 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1iweA1 LEU 381 H 0.01 0.90 0.16 -0.55 8.37 8.89 1iweA1 LEU 381 HA -0.01 0.17 0.83 -0.75 4.35 4.60 1iweA1 LEU 381 HB2 -0.01 -0.02 -0.08 -0.04 1.64 1.49 1iweA1 LEU 381 HB3 -0.01 0.08 0.10 -0.04 1.64 1.77 1iweA1 LEU 381 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 1iweA1 LEU 381 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.83 1iweA1 LEU 381 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1iweA1 ASN 382 H -0.00 0.25 0.08 -0.55 8.53 8.31 1iweA1 ASN 382 HA 0.00 0.05 0.33 -0.75 4.76 4.39 1iweA1 ASN 382 HB2 -0.00 0.14 -0.17 -0.04 2.88 2.81 1iweA1 ASN 382 HB3 -0.00 0.01 0.23 -0.04 2.79 2.99 1iweA1 ASN 382 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1iweA1 ASN 382 HD22 -0.00 0.03 -0.12 -0.04 7.74 7.60 1iweA1 GLY 383 H 0.00 0.04 -0.43 -0.55 8.43 7.51 1iweA1 GLY 383 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 1iweA1 GLY 383 HA3 0.01 0.15 0.47 -0.51 4.01 4.12 1iweA1 LYS 384 H 0.00 0.60 -0.40 -0.55 8.42 8.07 1iweA1 LYS 384 HA 0.00 0.17 1.07 -0.75 4.32 4.81 1iweA1 LYS 384 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1iweA1 LYS 384 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 1iweA1 LYS 384 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1iweA1 LYS 384 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.37 1iweA1 LYS 384 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1iweA1 LYS 384 HD3 0.00 0.04 -0.21 -0.04 1.68 1.48 1iweA1 LYS 384 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1iweA1 LYS 384 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1iweA1 ARG 385 H -0.00 0.13 0.13 -0.55 8.46 8.16 1iweA1 ARG 385 HA 0.01 0.18 0.50 -0.75 4.34 4.28 1iweA1 ARG 385 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1iweA1 ARG 385 HB3 -0.01 0.13 -0.01 -0.04 1.80 1.87 1iweA1 ARG 385 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 1iweA1 ARG 385 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 1iweA1 ARG 385 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1iweA1 ARG 385 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 1iweA1 ILE 386 H 0.00 0.39 0.34 -0.55 8.25 8.44 1iweA1 ILE 386 HA -0.10 0.14 0.71 -0.75 4.18 4.17 1iweA1 ILE 386 HB -0.14 0.00 0.11 -0.04 1.89 1.81 1iweA1 ILE 386 HG12 0.07 0.08 0.09 -0.04 1.49 1.68 1iweA1 ILE 386 HG13 -0.03 -0.05 -0.12 -0.04 1.21 0.97 1iweA1 ILE 386 HG23 -0.03 0.00 -0.02 -0.04 0.93 0.84 1iweA1 ILE 386 HD13 0.07 0.05 -0.05 -0.04 0.88 0.91 1iweA1 PRO 387 HA -0.08 0.14 0.59 -0.51 4.44 4.58 1iweA1 PRO 387 HB2 -0.07 0.02 0.01 -0.04 2.28 2.21 1iweA1 PRO 387 HB3 -0.10 0.03 0.08 -0.04 2.02 1.98 1iweA1 PRO 387 HG2 -1.52 0.01 0.05 -0.04 2.03 0.52 1iweA1 PRO 387 HG3 -0.35 0.03 0.06 -0.04 2.03 1.73 1iweA1 PRO 387 HD2 -0.39 0.06 0.23 -0.04 3.68 3.54 1iweA1 PRO 387 HD3 -0.20 0.19 0.20 -0.04 3.65 3.80 1iweA1 TYR 388 H -0.49 0.19 -0.09 -0.55 8.29 7.35 1iweA1 TYR 388 HA 0.07 0.14 0.55 -0.75 4.56 4.57 1iweA1 TYR 388 HB2 0.12 0.03 0.02 -0.04 3.06 3.20 1iweA1 TYR 388 HB3 0.08 0.12 -0.04 -0.04 2.98 3.09 1iweA1 TYR 388 HD2 0.05 0.11 -0.34 -0.04 7.15 6.93 1iweA1 TYR 388 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 1iweA1 PHE 389 H 0.36 0.14 0.08 -0.55 8.34 8.36 1iweA1 PHE 389 HA 0.07 0.03 0.35 -0.75 4.62 4.32 1iweA1 PHE 389 HB2 -0.15 -0.02 0.09 -0.04 3.15 3.03 1iweA1 PHE 389 HB3 -0.59 0.03 0.02 -0.04 3.06 2.48 1iweA1 PHE 389 HD2 -0.25 0.01 -0.21 -0.04 7.28 6.78 1iweA1 PHE 389 HE2 0.16 -0.03 -0.12 -0.04 7.38 7.35 1iweA1 PHE 389 HZ 0.19 -0.01 -0.06 -0.04 7.32 7.40 1iweA1 PRO 390 HA 0.13 0.05 0.54 -0.51 4.44 4.64 1iweA1 PRO 390 HB2 -0.02 -0.04 -0.06 -0.04 2.28 2.13 1iweA1 PRO 390 HB3 -0.02 0.05 0.05 -0.04 2.02 2.07 1iweA1 PRO 390 HG2 -0.30 0.03 -0.04 -0.04 2.03 1.68 1iweA1 PRO 390 HG3 -0.16 -0.00 -0.06 -0.04 2.03 1.77 1iweA1 PRO 390 HD2 -0.97 0.03 0.14 -0.04 3.68 2.84 1iweA1 PRO 390 HD3 -0.13 0.20 0.18 -0.04 3.65 3.86 1iweA1 ALA 391 H 0.10 0.09 0.14 -0.55 8.40 8.18 1iweA1 ALA 391 HA 0.12 0.21 0.46 -0.75 4.34 4.38 1iweA1 ALA 391 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1iweA1 ASN 392 H 0.05 0.03 -0.06 -0.55 8.53 8.01 1iweA1 ASN 392 HA 0.08 0.18 0.65 -0.75 4.76 4.92 1iweA1 ASN 392 HB2 0.05 0.08 0.10 -0.04 2.88 3.07 1iweA1 ASN 392 HB3 0.04 -0.05 0.19 -0.04 2.79 2.93 1iweA1 ASN 392 HD21 0.04 0.05 0.00 -0.04 7.03 7.08 1iweA1 ASN 392 HD22 0.04 0.05 0.02 -0.04 7.74 7.81 1iweA1 GLN 393 H 0.13 0.41 0.16 -0.55 8.47 8.63 1iweA1 GLN 393 HA 0.08 0.09 0.25 -0.75 4.36 4.02 1iweA1 GLN 393 HB2 0.22 0.24 0.04 -0.04 2.15 2.60 1iweA1 GLN 393 HB3 0.21 -0.01 0.00 -0.04 2.02 2.18 1iweA1 GLN 393 HG2 0.18 -0.07 0.10 -0.04 2.40 2.57 1iweA1 GLN 393 HG3 0.30 0.11 0.04 -0.04 2.39 2.80 1iweA1 GLN 393 HE21 0.15 -0.02 -0.10 -0.04 6.97 6.96 1iweA1 GLN 393 HE22 0.21 0.03 -0.27 -0.04 7.69 7.62 1iweA1 GLU 394 H 0.08 0.07 -0.43 -0.55 8.60 7.77 1iweA1 GLU 394 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1iweA1 GLU 394 HB2 0.04 -0.04 0.02 -0.04 2.09 2.08 1iweA1 GLU 394 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1iweA1 GLU 394 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 1iweA1 GLU 394 HG3 0.06 0.04 0.00 -0.04 2.34 2.40 1iweA1 ILE 395 H 0.02 0.28 -0.13 -0.55 8.25 7.87 1iweA1 ILE 395 HA -0.01 0.06 0.40 -0.75 4.18 3.88 1iweA1 ILE 395 HB -0.01 0.15 0.15 -0.04 1.89 2.14 1iweA1 ILE 395 HG12 -0.01 0.01 0.04 -0.04 1.49 1.49 1iweA1 ILE 395 HG13 0.01 -0.03 0.04 -0.04 1.21 1.18 1iweA1 ILE 395 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 1iweA1 ILE 395 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1iweA1 LEU 396 H -0.04 0.24 -0.48 -0.55 8.37 7.55 1iweA1 LEU 396 HA -0.17 -0.01 0.32 -0.75 4.35 3.73 1iweA1 LEU 396 HB2 -0.11 0.01 0.04 -0.04 1.64 1.54 1iweA1 LEU 396 HB3 -0.00 0.26 0.05 -0.04 1.64 1.91 1iweA1 LEU 396 HG -0.02 -0.06 -0.04 -0.04 1.64 1.48 1iweA1 LEU 396 HD13 -0.37 -0.02 -0.01 -0.04 0.93 0.50 1iweA1 LEU 396 HD23 0.19 0.02 -0.04 -0.04 0.89 1.02 1iweA1 GLN 397 H -0.03 0.43 -0.60 -0.55 8.47 7.73 1iweA1 GLN 397 HA -0.04 0.02 0.57 -0.75 4.36 4.15 1iweA1 GLN 397 HB2 -0.01 0.28 0.17 -0.04 2.15 2.55 1iweA1 GLN 397 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1iweA1 GLN 397 HG2 -0.01 0.04 0.02 -0.04 2.40 2.41 1iweA1 GLN 397 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1iweA1 GLN 397 HE21 -0.11 0.03 -0.14 -0.04 6.97 6.71 1iweA1 GLN 397 HE22 -0.10 -0.07 -0.09 -0.04 7.69 7.39 1iweA1 LYS 398 H -0.04 0.39 -0.14 -0.55 8.42 8.07 1iweA1 LYS 398 HA -0.03 0.18 0.85 -0.75 4.32 4.57 1iweA1 LYS 398 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1iweA1 LYS 398 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 1iweA1 LYS 398 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.38 1iweA1 LYS 398 HG3 -0.01 0.05 -0.06 -0.04 1.46 1.40 1iweA1 LYS 398 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1iweA1 LYS 398 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1iweA1 LYS 398 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.88 1iweA1 LYS 398 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1iweA1 VAL 399 H -0.09 0.13 -0.19 -0.55 8.24 7.54 1iweA1 VAL 399 HA -0.04 0.13 0.50 -0.75 4.13 3.96 1iweA1 VAL 399 HB -0.10 -0.12 -0.06 -0.04 2.12 1.79 1iweA1 VAL 399 HG13 -0.10 0.04 -0.09 -0.04 0.97 0.78 1iweA1 VAL 399 HG23 -0.45 0.05 -0.12 -0.04 0.95 0.38 1iweA1 GLU 400 H -0.01 0.70 0.38 -0.55 8.60 9.13 1iweA1 GLU 400 HA -0.00 0.17 0.84 -0.75 4.29 4.55 1iweA1 GLU 400 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 1iweA1 GLU 400 HB3 0.01 -0.12 0.12 -0.04 1.99 1.96 1iweA1 GLU 400 HG2 0.04 0.04 -0.09 -0.04 2.34 2.29 1iweA1 GLU 400 HG3 0.03 0.06 0.06 -0.04 2.34 2.44 1iweA1 VAL 401 H -0.00 0.23 0.10 -0.55 8.24 8.02 1iweA1 VAL 401 HA 0.05 0.12 0.70 -0.75 4.13 4.24 1iweA1 VAL 401 HB -0.32 0.03 0.04 -0.04 2.12 1.82 1iweA1 VAL 401 HG13 -0.48 -0.01 -0.20 -0.04 0.97 0.24 1iweA1 VAL 401 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1iweA1 GLU 402 H -0.04 0.65 0.37 -0.55 8.60 9.04 1iweA1 GLU 402 HA -0.02 0.13 0.75 -0.75 4.29 4.40 1iweA1 GLU 402 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 1iweA1 GLU 402 HB3 -0.01 -0.09 0.15 -0.04 1.99 2.00 1iweA1 GLU 402 HG2 0.02 -0.01 -0.33 -0.04 2.34 1.98 1iweA1 GLU 402 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 1iweA1 TYR 403 H 0.11 0.22 0.16 -0.55 8.29 8.22 1iweA1 TYR 403 HA 0.00 0.24 0.99 -0.75 4.56 5.03 1iweA1 TYR 403 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.93 1iweA1 TYR 403 HB3 -0.19 -0.02 -0.13 -0.04 2.98 2.60 1iweA1 TYR 403 HD2 -0.05 -0.01 -0.30 -0.04 7.15 6.76 1iweA1 TYR 403 HE2 0.19 0.02 -0.07 -0.04 6.85 6.95 1iweA1 GLU 404 H 0.07 0.48 0.32 -0.55 8.60 8.92 1iweA1 GLU 404 HA 0.02 0.15 0.82 -0.75 4.29 4.54 1iweA1 GLU 404 HB2 0.12 0.01 0.01 -0.04 2.09 2.19 1iweA1 GLU 404 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.04 1iweA1 GLU 404 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 1iweA1 GLU 404 HG3 0.08 0.01 0.05 -0.04 2.34 2.43 1iweA1 THR 405 H -0.06 0.20 0.08 -0.55 8.28 7.95 1iweA1 THR 405 HA -0.23 0.17 0.89 -0.75 4.39 4.46 1iweA1 THR 405 HB -0.09 0.01 0.12 -0.04 4.32 4.32 1iweA1 THR 405 HG23 -0.18 0.00 -0.21 -0.04 1.22 0.79 1iweA1 LEU 406 H -0.18 0.65 0.30 -0.55 8.37 8.59 1iweA1 LEU 406 HA -0.06 0.16 0.75 -0.75 4.35 4.45 1iweA1 LEU 406 HB2 -0.01 0.02 0.08 -0.04 1.64 1.68 1iweA1 LEU 406 HB3 0.01 0.06 0.07 -0.04 1.64 1.74 1iweA1 LEU 406 HG -0.41 -0.02 -0.14 -0.04 1.64 1.02 1iweA1 LEU 406 HD13 -1.00 -0.01 -0.05 -0.04 0.93 -0.16 1iweA1 LEU 406 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 1iweA1 PRO 407 HA -0.03 0.10 0.67 -0.51 4.44 4.68 1iweA1 PRO 407 HB2 0.05 0.13 0.06 -0.04 2.28 2.48 1iweA1 PRO 407 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 1iweA1 PRO 407 HG2 0.10 -0.01 0.11 -0.04 2.03 2.20 1iweA1 PRO 407 HG3 0.06 0.02 0.09 -0.04 2.03 2.15 1iweA1 PRO 407 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1iweA1 PRO 407 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1iweA1 GLY 408 H -0.08 0.58 0.22 -0.55 8.43 8.61 1iweA1 GLY 408 HA2 -0.26 0.06 0.55 -0.51 4.01 3.85 1iweA1 GLY 408 HA3 -0.33 0.36 0.21 -0.51 4.01 3.74 1iweA1 TRP 409 H -0.94 0.13 0.09 -0.55 7.97 6.70 1iweA1 TRP 409 HA -0.03 0.20 0.81 -0.75 4.62 4.84 1iweA1 TRP 409 HB2 -0.04 0.02 0.00 -0.04 3.23 3.17 1iweA1 TRP 409 HB3 -0.04 -0.18 -0.08 -0.04 3.23 2.88 1iweA1 TRP 409 HD1 -0.04 0.04 -0.06 -0.04 7.22 7.12 1iweA1 TRP 409 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.07 1iweA1 TRP 409 HE3 -0.04 0.03 -0.37 -0.04 7.59 7.17 1iweA1 TRP 409 HZ2 -0.09 0.17 -0.10 -0.04 7.44 7.38 1iweA1 TRP 409 HZ3 -0.21 0.07 -0.05 -0.04 7.13 6.89 1iweA1 TRP 409 HH2 -0.47 -0.01 -0.01 -0.04 7.19 6.66 1iweA1 LYS 410 H -0.51 0.08 -0.04 -0.55 8.42 7.40 1iweA1 LYS 410 HA -0.21 0.37 0.43 -0.75 4.32 4.16 1iweA1 LYS 410 HB2 -0.04 0.04 -0.22 -0.04 1.87 1.61 1iweA1 LYS 410 HB3 -0.06 -0.04 0.14 -0.04 1.79 1.79 1iweA1 LYS 410 HG2 -0.17 0.04 -0.33 -0.04 1.46 0.96 1iweA1 LYS 410 HG3 -0.14 0.01 -0.30 -0.04 1.46 0.98 1iweA1 LYS 410 HD2 -0.07 -0.00 -0.04 -0.04 1.69 1.54 1iweA1 LYS 410 HD3 -0.08 -0.07 -0.09 -0.04 1.68 1.39 1iweA1 LYS 410 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.85 1iweA1 LYS 410 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.90 1iweA1 ALA 411 H 0.09 0.31 0.07 -0.55 8.40 8.33 1iweA1 ALA 411 HA 0.07 0.06 0.58 -0.75 4.34 4.30 1iweA1 ALA 411 HB3 0.16 0.03 -0.07 -0.04 1.41 1.50 1iweA1 ASP 412 H 0.07 0.18 0.14 -0.55 8.40 8.24 1iweA1 ASP 412 HA 0.10 0.06 0.68 -0.75 4.63 4.71 1iweA1 ASP 412 HB2 0.04 0.05 0.10 -0.04 2.71 2.87 1iweA1 ASP 412 HB3 0.04 0.04 0.19 -0.04 2.70 2.93 1iweA1 THR 413 H 0.12 0.17 0.26 -0.55 8.28 8.28 1iweA1 THR 413 HA 0.01 0.28 0.93 -0.75 4.39 4.85 1iweA1 THR 413 HB -0.06 0.02 0.11 -0.04 4.32 4.35 1iweA1 THR 413 HG23 -0.06 0.06 -0.12 -0.04 1.22 1.06 1iweA1 THR 414 H 0.05 0.04 0.03 -0.55 8.28 7.85 1iweA1 THR 414 HA 0.04 0.38 0.50 -0.75 4.39 4.56 1iweA1 THR 414 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 1iweA1 THR 414 HG23 0.05 0.01 0.13 -0.04 1.22 1.37 1iweA1 GLY 415 H 0.02 0.03 -0.45 -0.55 8.43 7.48 1iweA1 GLY 415 HA2 0.02 0.13 0.56 -0.51 4.01 4.22 1iweA1 GLY 415 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 1iweA1 ALA 416 H 0.00 0.30 -0.30 -0.55 8.40 7.86 1iweA1 ALA 416 HA -0.01 -0.07 0.38 -0.75 4.34 3.89 1iweA1 ALA 416 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 1iweA1 ARG 417 H 0.01 -0.09 0.25 -0.55 8.46 8.07 1iweA1 ARG 417 HA 0.04 0.35 0.82 -0.75 4.34 4.79 1iweA1 ARG 417 HB2 0.02 -0.09 0.05 -0.04 1.90 1.85 1iweA1 ARG 417 HB3 0.03 -0.01 0.13 -0.04 1.80 1.90 1iweA1 ARG 417 HG2 0.02 0.25 -0.37 -0.04 1.67 1.52 1iweA1 ARG 417 HG3 0.02 -0.10 -0.05 -0.04 1.67 1.50 1iweA1 ARG 417 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1iweA1 ARG 417 HD3 0.03 0.26 0.01 -0.04 3.22 3.48 1iweA1 LYS 418 H 0.03 0.02 0.22 -0.55 8.42 8.12 1iweA1 LYS 418 HA 0.09 0.27 0.74 -0.75 4.32 4.67 1iweA1 LYS 418 HB2 0.09 -0.02 0.13 -0.04 1.87 2.03 1iweA1 LYS 418 HB3 0.05 0.14 -0.05 -0.04 1.79 1.89 1iweA1 LYS 418 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1iweA1 LYS 418 HG3 0.04 -0.25 -0.18 -0.04 1.46 1.02 1iweA1 LYS 418 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.67 1iweA1 LYS 418 HD3 0.03 0.08 -0.03 -0.04 1.68 1.72 1iweA1 LYS 418 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1iweA1 LYS 418 HE3 0.01 -0.04 -0.14 -0.04 2.99 2.77 1iweA1 TRP 419 H 0.26 0.26 0.12 -0.55 7.97 8.07 1iweA1 TRP 419 HA -0.03 0.09 0.34 -0.75 4.62 4.27 1iweA1 TRP 419 HB2 -0.02 0.09 0.10 -0.04 3.23 3.36 1iweA1 TRP 419 HB3 -0.02 -0.03 0.14 -0.04 3.23 3.28 1iweA1 TRP 419 HD1 -0.02 -0.03 -0.12 -0.04 7.22 7.02 1iweA1 TRP 419 HE1 -0.01 0.00 -0.06 -0.04 10.20 10.08 1iweA1 TRP 419 HE3 -0.03 0.00 -0.04 -0.04 7.59 7.48 1iweA1 TRP 419 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.35 1iweA1 TRP 419 HZ3 -0.02 -0.03 -0.04 -0.04 7.13 7.01 1iweA1 TRP 419 HH2 -0.01 0.09 0.05 -0.04 7.19 7.28 1iweA1 GLU 420 H 0.15 0.07 -0.14 -0.55 8.60 8.13 1iweA1 GLU 420 HA -0.18 0.15 0.36 -0.75 4.29 3.87 1iweA1 GLU 420 HB2 0.04 -0.04 -0.00 -0.04 2.09 2.05 1iweA1 GLU 420 HB3 -0.00 0.05 0.04 -0.04 1.99 2.03 1iweA1 GLU 420 HG2 0.08 0.03 0.01 -0.04 2.34 2.42 1iweA1 GLU 420 HG3 0.14 0.04 0.01 -0.04 2.34 2.49 1iweA1 ASP 421 H -0.05 0.27 -0.48 -0.55 8.40 7.59 1iweA1 ASP 421 HA -0.06 0.08 0.44 -0.75 4.63 4.33 1iweA1 ASP 421 HB2 -0.05 0.10 0.13 -0.04 2.71 2.85 1iweA1 ASP 421 HB3 -0.04 0.00 0.09 -0.04 2.70 2.71 1iweA1 LEU 422 H -0.29 0.42 -0.31 -0.55 8.37 7.64 1iweA1 LEU 422 HA -0.26 0.06 0.57 -0.75 4.35 3.97 1iweA1 LEU 422 HB2 -0.72 0.14 0.10 -0.04 1.64 1.11 1iweA1 LEU 422 HB3 -0.53 -0.08 -0.07 -0.04 1.64 0.91 1iweA1 LEU 422 HG -0.23 0.03 -0.03 -0.04 1.64 1.38 1iweA1 LEU 422 HD13 -0.36 -0.02 -0.11 -0.04 0.93 0.40 1iweA1 LEU 422 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.52 1iweA1 PRO 423 HA -0.13 0.19 0.43 -0.51 4.44 4.42 1iweA1 PRO 423 HB2 0.00 -0.05 0.05 -0.04 2.28 2.24 1iweA1 PRO 423 HB3 -0.03 0.11 0.10 -0.04 2.02 2.17 1iweA1 PRO 423 HG2 -0.40 -0.22 0.04 -0.04 2.03 1.41 1iweA1 PRO 423 HG3 -0.01 0.10 -0.02 -0.04 2.03 2.06 1iweA1 PRO 423 HD2 -0.36 0.01 0.19 -0.04 3.68 3.49 1iweA1 PRO 423 HD3 -0.14 0.27 0.17 -0.04 3.65 3.91 1iweA1 PRO 424 HA -0.12 0.10 0.40 -0.51 4.44 4.31 1iweA1 PRO 424 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 1iweA1 PRO 424 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1iweA1 PRO 424 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 1iweA1 PRO 424 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 1iweA1 PRO 424 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 1iweA1 PRO 424 HD3 -0.07 0.20 0.23 -0.04 3.65 3.97 1iweA1 GLN 425 H 0.04 0.18 -0.17 -0.55 8.47 7.97 1iweA1 GLN 425 HA 0.10 0.09 0.46 -0.75 4.36 4.25 1iweA1 GLN 425 HB2 0.26 -0.04 -0.10 -0.04 2.15 2.24 1iweA1 GLN 425 HB3 0.41 0.12 -0.35 -0.04 2.02 2.16 1iweA1 GLN 425 HG2 0.13 0.20 -0.17 -0.04 2.40 2.52 1iweA1 GLN 425 HG3 0.13 -0.01 -0.03 -0.04 2.39 2.43 1iweA1 GLN 425 HE21 0.05 -0.00 -0.06 -0.04 6.97 6.91 1iweA1 GLN 425 HE22 0.07 0.02 -0.06 -0.04 7.69 7.67 1iweA1 ALA 426 H -0.30 0.21 -0.31 -0.55 8.40 7.45 1iweA1 ALA 426 HA -1.42 0.06 0.41 -0.75 4.34 2.64 1iweA1 ALA 426 HB3 -1.30 0.04 0.01 -0.04 1.41 0.12 1iweA1 GLN 427 H -0.36 0.49 -0.27 -0.55 8.47 7.79 1iweA1 GLN 427 HA -0.46 0.01 0.35 -0.75 4.36 3.50 1iweA1 GLN 427 HB2 -0.23 0.15 0.08 -0.04 2.15 2.11 1iweA1 GLN 427 HB3 -0.17 -0.06 -0.03 -0.04 2.02 1.72 1iweA1 GLN 427 HG2 -1.90 -0.07 -0.04 -0.04 2.40 0.35 1iweA1 GLN 427 HG3 -0.70 0.18 -0.23 -0.04 2.39 1.60 1iweA1 GLN 427 HE21 -0.47 -0.13 -0.07 -0.04 6.97 6.26 1iweA1 GLN 427 HE22 -0.96 0.27 0.02 -0.04 7.69 6.98 1iweA1 SER 428 H 0.00 0.43 -0.24 -0.55 8.46 8.10 1iweA1 SER 428 HA 0.15 0.01 0.40 -0.75 4.49 4.30 1iweA1 SER 428 HB2 0.13 0.15 0.14 -0.04 3.95 4.33 1iweA1 SER 428 HB3 0.14 -0.05 0.01 -0.04 3.93 4.00 1iweA1 TYR 429 H 0.18 0.49 -0.27 -0.55 8.29 8.15 1iweA1 TYR 429 HA 0.13 0.01 0.40 -0.75 4.56 4.35 1iweA1 TYR 429 HB2 0.25 0.12 0.14 -0.04 3.06 3.53 1iweA1 TYR 429 HB3 -0.01 0.12 0.14 -0.04 2.98 3.19 1iweA1 TYR 429 HD2 0.13 0.02 -0.08 -0.04 7.15 7.18 1iweA1 TYR 429 HE2 0.13 -0.01 -0.03 -0.04 6.85 6.89 1iweA1 VAL 430 H 0.17 0.50 -0.19 -0.55 8.24 8.17 1iweA1 VAL 430 HA 0.16 -0.02 0.38 -0.75 4.13 3.90 1iweA1 VAL 430 HB 0.42 0.16 0.14 -0.04 2.12 2.81 1iweA1 VAL 430 HG13 0.28 -0.02 -0.11 -0.04 0.97 1.07 1iweA1 VAL 430 HG23 0.16 0.05 0.02 -0.04 0.95 1.14 1iweA1 ARG 431 H 0.24 0.58 -0.11 -0.55 8.46 8.62 1iweA1 ARG 431 HA 0.09 -0.02 0.44 -0.75 4.34 4.11 1iweA1 ARG 431 HB2 0.18 0.10 0.16 -0.04 1.90 2.30 1iweA1 ARG 431 HB3 0.11 -0.04 -0.01 -0.04 1.80 1.82 1iweA1 ARG 431 HG2 0.08 -0.04 0.02 -0.04 1.67 1.69 1iweA1 ARG 431 HG3 0.32 0.04 0.04 -0.04 1.67 2.03 1iweA1 ARG 431 HD2 0.27 0.02 -0.12 -0.04 3.22 3.35 1iweA1 ARG 431 HD3 0.14 -0.02 -0.03 -0.04 3.22 3.27 1iweA1 PHE 432 H 0.22 0.68 -0.24 -0.55 8.34 8.44 1iweA1 PHE 432 HA 0.09 -0.02 0.36 -0.75 4.62 4.30 1iweA1 PHE 432 HB2 -0.01 0.06 0.11 -0.04 3.15 3.27 1iweA1 PHE 432 HB3 -0.21 0.18 0.19 -0.04 3.06 3.19 1iweA1 PHE 432 HD2 -0.14 0.01 -0.14 -0.04 7.28 6.97 1iweA1 PHE 432 HE2 -0.19 -0.03 -0.09 -0.04 7.38 7.03 1iweA1 PHE 432 HZ -0.36 -0.02 -0.06 -0.04 7.32 6.84 1iweA1 VAL 433 H 0.07 0.49 -0.15 -0.55 8.24 8.10 1iweA1 VAL 433 HA -0.01 -0.00 0.37 -0.75 4.13 3.74 1iweA1 VAL 433 HB 0.03 0.13 0.12 -0.04 2.12 2.36 1iweA1 VAL 433 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.77 1iweA1 VAL 433 HG23 -0.07 0.04 0.01 -0.04 0.95 0.89 1iweA1 GLU 434 H 0.03 0.48 -0.11 -0.55 8.60 8.46 1iweA1 GLU 434 HA -0.02 0.17 0.43 -0.75 4.29 4.12 1iweA1 GLU 434 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1iweA1 GLU 434 HB3 0.00 0.09 0.17 -0.04 1.99 2.21 1iweA1 GLU 434 HG2 -0.05 0.02 -0.19 -0.04 2.34 2.07 1iweA1 GLU 434 HG3 -0.04 0.04 0.09 -0.04 2.34 2.39 1iweA1 ASN 435 H -0.01 0.74 -0.14 -0.55 8.53 8.56 1iweA1 ASN 435 HA -0.08 0.03 0.45 -0.75 4.76 4.41 1iweA1 ASN 435 HB2 -0.05 0.09 0.11 -0.04 2.88 2.98 1iweA1 ASN 435 HB3 -0.14 -0.05 0.00 -0.04 2.79 2.56 1iweA1 ASN 435 HD21 0.03 -0.08 -0.07 -0.04 7.03 6.87 1iweA1 ASN 435 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.61 1iweA1 HIS 436 H 0.00 0.51 -0.08 -0.55 8.41 8.29 1iweA1 HIS 436 HA -0.16 0.08 0.54 -0.75 4.63 4.33 1iweA1 HIS 436 HB2 -0.30 0.06 0.11 -0.04 3.26 3.10 1iweA1 HIS 436 HB3 -0.17 -0.07 0.06 -0.04 3.20 2.98 1iweA1 HIS 436 HD2 -0.15 -0.02 0.01 -0.04 6.97 6.76 1iweA1 HIS 436 HE1 -0.60 -0.04 -0.01 -0.04 7.75 7.05 1iweA1 MET 437 H -0.03 0.36 -0.31 -0.55 8.47 7.94 1iweA1 MET 437 HA -0.01 0.09 0.70 -0.75 4.52 4.54 1iweA1 MET 437 HB2 -0.04 0.19 0.13 -0.04 2.15 2.39 1iweA1 MET 437 HB3 -0.10 -0.07 -0.05 -0.04 2.03 1.77 1iweA1 MET 437 HG2 0.01 0.04 -0.05 -0.04 2.63 2.58 1iweA1 MET 437 HG3 -0.01 -0.09 -0.09 -0.04 2.56 2.33 1iweA1 MET 437 HE3 0.05 0.02 -0.13 -0.04 2.10 1.99 1iweA1 GLY 438 H -0.06 0.36 -0.13 -0.55 8.43 8.06 1iweA1 GLY 438 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 1iweA1 GLY 438 HA3 -0.03 0.07 0.50 -0.51 4.01 4.05 1iweA1 VAL 439 H -0.08 0.14 -0.22 -0.55 8.24 7.53 1iweA1 VAL 439 HA -0.04 0.20 0.81 -0.75 4.13 4.34 1iweA1 VAL 439 HB -0.11 -0.11 -0.14 -0.04 2.12 1.72 1iweA1 VAL 439 HG13 0.03 0.03 -0.37 -0.04 0.97 0.62 1iweA1 VAL 439 HG23 -0.46 0.07 -0.31 -0.04 0.95 0.21 1iweA1 ALA 440 H -0.02 0.22 0.08 -0.55 8.40 8.14 1iweA1 ALA 440 HA -0.05 0.06 0.45 -0.75 4.34 4.05 1iweA1 ALA 440 HB3 -0.09 0.04 0.04 -0.04 1.41 1.36 1iweA1 VAL 441 H -0.02 0.18 0.17 -0.55 8.24 8.03 1iweA1 VAL 441 HA 0.02 0.04 0.79 -0.75 4.13 4.23 1iweA1 VAL 441 HB 0.02 0.01 0.15 -0.04 2.12 2.25 1iweA1 VAL 441 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.79 1iweA1 VAL 441 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1iweA1 LYS 442 H -0.07 0.67 0.38 -0.55 8.42 8.84 1iweA1 LYS 442 HA -0.43 0.10 0.72 -0.75 4.32 3.96 1iweA1 LYS 442 HB2 -0.49 -0.00 0.03 -0.04 1.87 1.36 1iweA1 LYS 442 HB3 -1.07 0.01 0.03 -0.04 1.79 0.72 1iweA1 LYS 442 HG2 -2.37 -0.03 -0.01 -0.04 1.46 -1.00 1iweA1 LYS 442 HG3 -2.15 0.01 0.08 -0.04 1.46 -0.65 1iweA1 LYS 442 HD2 -0.77 0.00 -0.05 -0.04 1.69 0.84 1iweA1 LYS 442 HD3 -1.48 -0.04 -0.08 -0.04 1.68 0.04 1iweA1 LYS 442 HE2 -0.89 -0.00 -0.03 -0.04 2.99 2.03 1iweA1 LYS 442 HE3 -1.26 0.05 -0.01 -0.04 2.99 1.74 1iweA1 TRP 443 H 0.06 0.26 0.29 -0.55 7.97 8.04 1iweA1 TRP 443 HA -0.07 0.50 0.95 -0.75 4.62 5.24 1iweA1 TRP 443 HB2 -0.12 -0.12 0.02 -0.04 3.23 2.97 1iweA1 TRP 443 HB3 -0.07 -0.04 -0.13 -0.04 3.23 2.95 1iweA1 TRP 443 HD1 -0.09 -0.02 -0.30 -0.04 7.22 6.78 1iweA1 TRP 443 HE1 -0.13 0.04 -0.09 -0.04 10.20 9.97 1iweA1 TRP 443 HE3 -0.35 -0.04 -0.16 -0.04 7.59 7.00 1iweA1 TRP 443 HZ2 -0.21 0.06 -0.09 -0.04 7.44 7.16 1iweA1 TRP 443 HZ3 -1.64 -0.03 -0.16 -0.04 7.13 5.26 1iweA1 TRP 443 HH2 -0.57 0.03 -0.10 -0.04 7.19 6.51 1iweA1 VAL 444 H 0.21 0.38 0.22 -0.55 8.24 8.50 1iweA1 VAL 444 HA 0.14 0.30 1.00 -0.75 4.13 4.81 1iweA1 VAL 444 HB 0.14 0.01 0.07 -0.04 2.12 2.30 1iweA1 VAL 444 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.90 1iweA1 VAL 444 HG23 0.21 0.01 -0.21 -0.04 0.95 0.91 1iweA1 GLY 445 H 0.09 0.71 0.36 -0.55 8.43 9.05 1iweA1 GLY 445 HA2 0.06 0.21 0.69 -0.51 4.01 4.46 1iweA1 GLY 445 HA3 0.05 -0.09 0.37 -0.51 4.01 3.83 1iweA1 VAL 446 H 0.05 0.42 0.09 -0.55 8.24 8.25 1iweA1 VAL 446 HA 0.07 -0.10 0.86 -0.75 4.13 4.21 1iweA1 VAL 446 HB 0.04 -0.07 -0.07 -0.04 2.12 1.98 1iweA1 VAL 446 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 1iweA1 VAL 446 HG23 0.03 0.12 -0.00 -0.04 0.95 1.05 1iweA1 GLY 447 H 0.04 0.12 0.05 -0.55 8.43 8.09 1iweA1 GLY 447 HA2 0.04 0.15 0.54 -0.51 4.01 4.24 1iweA1 GLY 447 HA3 0.03 0.07 0.40 -0.51 4.01 4.00 1iweA1 LYS 448 H 0.02 0.11 0.21 -0.55 8.42 8.20 1iweA1 LYS 448 HA 0.00 0.19 0.89 -0.75 4.32 4.65 1iweA1 LYS 448 HB2 0.01 0.04 -0.01 -0.04 1.87 1.86 1iweA1 LYS 448 HB3 0.00 -0.00 0.04 -0.04 1.79 1.78 1iweA1 LYS 448 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1iweA1 LYS 448 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1iweA1 LYS 448 HD2 -0.07 0.01 -0.06 -0.04 1.69 1.53 1iweA1 LYS 448 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.60 1iweA1 LYS 448 HE2 -0.04 -0.03 -0.12 -0.04 2.99 2.76 1iweA1 LYS 448 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.87 1iweA1 SER 449 H 0.01 -0.04 0.13 -0.55 8.46 8.02 1iweA1 SER 449 HA 0.01 0.28 0.70 -0.75 4.49 4.73 1iweA1 SER 449 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 1iweA1 SER 449 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 1iweA1 ARG 450 H 0.01 0.28 0.29 -0.55 8.46 8.49 1iweA1 ARG 450 HA -0.02 0.09 0.38 -0.75 4.34 4.04 1iweA1 ARG 450 HB2 0.01 0.08 0.20 -0.04 1.90 2.15 1iweA1 ARG 450 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 1iweA1 ARG 450 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.61 1iweA1 ARG 450 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1iweA1 ARG 450 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1iweA1 ARG 450 HD3 0.00 0.07 -0.02 -0.04 3.22 3.23 1iweA1 GLU 451 H 0.01 -0.06 -0.30 -0.55 8.60 7.71 1iweA1 GLU 451 HA 0.02 0.18 0.54 -0.75 4.29 4.28 1iweA1 GLU 451 HB2 0.02 -0.04 0.06 -0.04 2.09 2.10 1iweA1 GLU 451 HB3 0.02 -0.09 0.01 -0.04 1.99 1.89 1iweA1 GLU 451 HG2 0.03 0.13 -0.05 -0.04 2.34 2.40 1iweA1 GLU 451 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 1iweA1 SER 452 H 0.02 0.12 -0.31 -0.55 8.46 7.74 1iweA1 SER 452 HA 0.03 0.21 0.32 -0.75 4.49 4.30 1iweA1 SER 452 HB2 0.02 0.22 -0.11 -0.04 3.95 4.04 1iweA1 SER 452 HB3 0.03 -0.23 -0.04 -0.04 3.93 3.66 1iweA1 MET 453 H 0.02 0.15 -0.45 -0.55 8.47 7.64 1iweA1 MET 453 HA 0.07 -0.05 0.36 -0.75 4.52 4.15 1iweA1 MET 453 HB2 0.01 0.18 0.00 -0.04 2.15 2.31 1iweA1 MET 453 HB3 0.12 -0.04 -0.16 -0.04 2.03 1.91 1iweA1 MET 453 HG2 -0.05 -0.03 -0.11 -0.04 2.63 2.40 1iweA1 MET 453 HG3 -0.19 0.04 -0.11 -0.04 2.56 2.27 1iweA1 MET 453 HE3 -0.03 -0.03 -0.13 -0.04 2.10 1.87 1iweA1 ILE 454 H 0.17 0.13 0.17 -0.55 8.25 8.17 1iweA1 ILE 454 HA 0.11 0.29 0.88 -0.75 4.18 4.71 1iweA1 ILE 454 HB 0.13 -0.11 0.11 -0.04 1.89 1.97 1iweA1 ILE 454 HG12 0.07 0.01 -0.45 -0.04 1.49 1.07 1iweA1 ILE 454 HG13 0.08 0.20 -0.38 -0.04 1.21 1.07 1iweA1 ILE 454 HG23 0.13 0.03 -0.40 -0.04 0.93 0.65 1iweA1 ILE 454 HD13 0.04 -0.02 -0.29 -0.04 0.88 0.57 1iweA1 GLN 455 H 0.09 0.23 0.08 -0.55 8.47 8.33 1iweA1 GLN 455 HA -0.36 0.17 0.66 -0.75 4.36 4.08 1iweA1 GLN 455 HB2 0.08 0.00 0.08 -0.04 2.15 2.27 1iweA1 GLN 455 HB3 -0.00 0.00 0.17 -0.04 2.02 2.14 1iweA1 GLN 455 HG2 -0.10 -0.02 -0.03 -0.04 2.40 2.21 1iweA1 GLN 455 HG3 -0.23 -0.07 -0.28 -0.04 2.39 1.77 1iweA1 GLN 455 HE21 -0.51 -0.06 -0.01 -0.04 6.97 6.36 1iweA1 GLN 455 HE22 -0.24 -0.14 -0.02 -0.04 7.69 7.25 1iweA1 LEU 456 H -0.47 0.76 0.39 -0.55 8.37 8.51 1iweA1 LEU 456 HA -0.11 0.11 0.90 -0.75 4.35 4.51 1iweA1 LEU 456 HB2 -0.16 0.11 0.11 -0.04 1.64 1.66 1iweA1 LEU 456 HB3 -0.22 -0.06 0.08 -0.04 1.64 1.40 1iweA1 LEU 456 HG -0.03 0.08 -0.32 -0.04 1.64 1.33 1iweA1 LEU 456 HD13 -0.08 0.02 -0.14 -0.04 0.93 0.69 1iweA1 LEU 456 HD23 0.13 0.00 -0.22 -0.04 0.89 0.76 1iweA1 PHE 457 H -0.53 0.30 0.03 -0.55 8.34 7.59 1iweA1 PHE 457 HA -0.17 0.14 0.23 -0.75 4.62 4.06 1iweA1 PHE 457 HB2 -0.16 0.01 0.09 -0.04 3.15 3.05 1iweA1 PHE 457 HB3 -0.22 0.16 -0.30 -0.04 3.06 2.66 1iweA1 PHE 457 HD2 -0.20 0.04 -0.08 -0.04 7.28 7.00 1iweA1 PHE 457 HE2 -0.15 -0.01 -0.14 -0.04 7.38 7.04 1iweA1 PHE 457 HZ -0.09 0.03 -0.05 -0.04 7.32 7.18