============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 21 1.000 5.093 21.281 60.699 -99.200 -91.000 TYR 23 0.840 0.362 22.878 56.796 -99.200 -91.000 HIS 27 0.900 -7.193 19.276 52.893 -99.200 -91.000 PHE 28 1.000 -11.460 25.307 54.597 -99.200 -91.000 HIS 30 0.900 -17.274 26.287 50.017 -99.200 -91.000 HIS 36 0.900 -20.701 19.451 55.610 -99.200 -91.000 HIS 42 0.900 -1.879 17.634 54.089 -99.200 -91.000 TYR 44 0.840 5.044 20.054 53.977 -99.200 -91.000 PHE 46 1.000 9.907 20.964 56.695 -99.200 -91.000 PHE 75 1.000 33.898 47.465 54.777 -99.200 -91.000 TYR 79 0.840 37.467 46.555 60.753 -99.200 -91.000 TRP 83 1.040 27.990 57.487 66.082 -99.200 -91.000 TRP6 83 1.020 27.682 55.185 65.554 -99.200 -91.000 HIS 89 0.900 32.169 57.408 73.445 -99.200 -91.000 TYR 94 0.840 24.915 43.849 61.600 -99.200 -91.000 PHE 95 1.000 19.434 47.353 68.905 -99.200 -91.000 HIS 105 0.900 6.196 32.266 74.045 -99.200 -91.000 TYR 108 0.840 6.153 29.125 82.605 -99.200 -91.000 PHE 117 1.000 9.242 35.433 74.313 -99.200 -91.000 PHE 120 1.000 14.478 34.035 62.205 -99.200 -91.000 TRP 137 1.040 27.005 45.656 38.108 -99.200 -91.000 TRP6 137 1.020 25.863 43.887 39.183 -99.200 -91.000 TYR 145 0.840 35.253 59.984 52.536 -99.200 -91.000 PHE 154 1.000 26.834 54.867 57.818 -99.200 -91.000 PHE 165 1.000 37.874 49.723 57.476 -99.200 -91.000 TYR 176 0.840 21.006 56.816 32.174 -99.200 -91.000 TYR 177 0.840 18.707 49.646 28.620 -99.200 -91.000 PHE 180 1.000 12.473 50.616 30.467 -99.200 -91.000 HIS 201 0.900 23.733 47.485 27.149 -99.200 -91.000 HIS 204 0.900 29.949 45.018 30.866 -99.200 -91.000 PHE 212 1.000 30.638 39.424 44.324 -99.200 -91.000 HIS 216 0.900 35.396 38.607 46.462 -99.200 -91.000 TRP 225 1.040 16.301 47.946 41.252 -99.200 -91.000 TRP6 225 1.020 17.246 48.188 39.094 -99.200 -91.000 TYR 232 0.840 4.275 48.577 37.735 -99.200 -91.000 PHE 263 1.000 21.896 45.253 36.561 -99.200 -91.000 HIS 273 0.900 19.400 31.818 45.007 -99.200 -91.000 TYR 274 0.840 16.917 40.885 40.313 -99.200 -91.000 HIS 294 0.900 18.046 28.810 33.352 -99.200 -91.000 PHE 297 1.000 14.623 29.426 46.622 -99.200 -91.000 PHE 303 1.000 14.827 47.485 49.979 -99.200 -91.000 PHE 310 1.000 1.257 52.356 62.732 -99.200 -91.000 PHE 314 1.000 -3.783 51.647 63.704 -99.200 -91.000 PHE 317 1.000 -5.265 47.218 67.565 -99.200 -91.000 TYR 331 0.840 -1.803 63.791 53.391 -99.200 -91.000 HIS 333 0.900 7.599 66.188 54.732 -99.200 -91.000 PHE 348 1.000 2.555 59.086 43.563 -99.200 -91.000 PHE 370 1.000 -13.813 46.503 55.566 -99.200 -91.000 TYR 378 0.840 -4.599 52.396 51.397 -99.200 -91.000 TYR 384 0.840 13.461 66.280 45.939 -99.200 -91.000 TYR 387 0.840 15.691 72.078 56.526 -99.200 -91.000 TYR 398 0.840 -3.869 54.071 59.568 -99.200 -91.000 PHE 403 1.000 -21.788 48.974 71.014 -99.200 -91.000 PHE 410 1.000 -6.856 54.357 66.105 -99.200 -91.000 HIS 413 0.900 5.496 63.930 61.962 -99.200 -91.000 TYR 427 0.840 23.013 44.756 56.565 -99.200 -91.000 TYR 441 0.840 8.948 20.391 49.534 -99.200 -91.000 TYR 447 0.840 14.590 14.660 51.331 -99.200 -91.000 PHE 450 1.000 10.942 25.567 51.702 -99.200 -91.000 HIS 451 0.900 6.933 28.691 42.769 -99.200 -91.000 PHE 476 1.000 6.334 42.823 60.759 -99.200 -91.000 PHE 480 1.000 8.198 37.586 64.220 -99.200 -91.000 PHE 493 1.000 13.804 24.366 68.469 -99.200 -91.000 PHE 503 1.000 1.195 29.604 81.019 -99.200 -91.000 PHE 504 1.000 -6.375 28.359 79.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vkoA1 LYS 11 HA 0.00 -0.11 0.22 -0.75 4.32 3.68 1vkoA1 LYS 11 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 1vkoA1 LYS 11 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1vkoA1 LYS 11 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1vkoA1 LYS 11 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1vkoA1 ARG 12 H 0.01 0.01 0.06 -0.55 8.46 7.98 1vkoA1 ARG 12 HA 0.01 0.20 0.71 -0.75 4.34 4.51 1vkoA1 ARG 12 HB2 0.02 0.06 0.09 -0.04 1.90 2.02 1vkoA1 ARG 12 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 1vkoA1 LEU 13 H 0.02 0.30 0.13 -0.55 8.37 8.27 1vkoA1 LEU 13 HA -0.03 0.05 0.75 -0.75 4.35 4.37 1vkoA1 LEU 13 HB2 0.01 -0.04 -0.02 -0.04 1.64 1.55 1vkoA1 LEU 13 HB3 0.06 0.24 0.19 -0.04 1.64 2.09 1vkoA1 LEU 13 HG -0.08 0.01 -0.17 -0.04 1.64 1.36 1vkoA1 LEU 13 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.61 1vkoA1 LEU 13 HD23 0.07 0.02 -0.22 -0.04 0.89 0.72 1vkoA1 ILE 14 H -0.03 0.15 0.05 -0.55 8.25 7.88 1vkoA1 ILE 14 HA 0.05 0.18 0.76 -0.75 4.18 4.42 1vkoA1 ILE 14 HB -0.00 -0.04 0.04 -0.04 1.89 1.85 1vkoA1 ILE 14 HG12 0.01 0.04 -0.18 -0.04 1.49 1.32 1vkoA1 ILE 14 HG13 0.01 -0.09 -0.57 -0.04 1.21 0.52 1vkoA1 ILE 14 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1vkoA1 ILE 14 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1vkoA1 VAL 15 H 0.09 0.19 0.17 -0.55 8.24 8.14 1vkoA1 VAL 15 HA 0.14 0.07 0.43 -0.75 4.13 4.02 1vkoA1 VAL 15 HB 0.09 -0.08 -0.04 -0.04 2.12 2.05 1vkoA1 VAL 15 HG13 0.23 -0.02 -0.10 -0.04 0.97 1.04 1vkoA1 VAL 15 HG23 0.16 0.07 0.12 -0.04 0.95 1.25 1vkoA1 GLU 16 H 0.07 0.20 0.07 -0.55 8.60 8.39 1vkoA1 GLU 16 HA 0.03 0.14 0.83 -0.75 4.29 4.54 1vkoA1 GLU 16 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1vkoA1 GLU 16 HB3 0.02 -0.03 0.21 -0.04 1.99 2.16 1vkoA1 GLU 16 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 1vkoA1 GLU 16 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1vkoA1 SER 17 H 0.04 0.30 0.09 -0.55 8.46 8.35 1vkoA1 SER 17 HA 0.04 0.20 0.96 -0.75 4.49 4.95 1vkoA1 SER 17 HB2 0.08 0.12 -0.23 -0.04 3.95 3.88 1vkoA1 SER 17 HB3 0.06 0.03 -0.01 -0.04 3.93 3.97 1vkoA1 PRO 18 HA 0.03 0.12 0.58 -0.51 4.44 4.65 1vkoA1 PRO 18 HB2 0.02 0.03 0.06 -0.04 2.28 2.35 1vkoA1 PRO 18 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1vkoA1 PRO 18 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1vkoA1 PRO 18 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1vkoA1 PRO 18 HD2 0.04 0.15 0.30 -0.04 3.68 4.12 1vkoA1 PRO 18 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 1vkoA1 ASN 19 H 0.05 0.03 -0.51 -0.55 8.53 7.56 1vkoA1 ASN 19 HA 0.05 0.14 0.68 -0.75 4.76 4.88 1vkoA1 ASN 19 HB2 0.07 0.05 0.09 -0.04 2.88 3.05 1vkoA1 ASN 19 HB3 0.08 0.05 0.26 -0.04 2.79 3.14 1vkoA1 ASN 19 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 1vkoA1 ASN 19 HD22 0.06 0.08 0.04 -0.04 7.74 7.88 1vkoA1 VAL 20 H 0.05 0.35 -0.20 -0.55 8.24 7.88 1vkoA1 VAL 20 HA 0.06 0.48 1.07 -0.75 4.13 4.98 1vkoA1 VAL 20 HB 0.05 -0.08 0.06 -0.04 2.12 2.11 1vkoA1 VAL 20 HG13 0.04 0.02 -0.16 -0.04 0.97 0.82 1vkoA1 VAL 20 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 1vkoA1 LYS 21 H 0.04 0.55 0.28 -0.55 8.42 8.73 1vkoA1 LYS 21 HA 0.02 0.11 0.87 -0.75 4.32 4.57 1vkoA1 LYS 21 HB2 0.02 0.06 -0.12 -0.04 1.87 1.79 1vkoA1 LYS 21 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1vkoA1 LYS 21 HG2 0.01 -0.07 -0.26 -0.04 1.46 1.10 1vkoA1 LYS 21 HG3 0.01 0.13 -0.15 -0.04 1.46 1.41 1vkoA1 LYS 21 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1vkoA1 LYS 21 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1vkoA1 LYS 21 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 1vkoA1 LYS 21 HE3 0.00 0.02 -0.08 -0.04 2.99 2.90 1vkoA1 LEU 22 H 0.01 0.15 0.17 -0.55 8.37 8.16 1vkoA1 LEU 22 HA 0.00 0.31 1.10 -0.75 4.35 5.00 1vkoA1 LEU 22 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 1vkoA1 LEU 22 HB3 0.01 -0.06 0.14 -0.04 1.64 1.69 1vkoA1 LEU 22 HG 0.00 0.21 0.02 -0.04 1.64 1.83 1vkoA1 LEU 22 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1vkoA1 LEU 22 HD23 -0.00 -0.05 -0.11 -0.04 0.89 0.69 1vkoA1 GLU 23 H -0.01 0.60 0.20 -0.55 8.60 8.85 1vkoA1 GLU 23 HA -0.00 0.01 0.35 -0.75 4.29 3.89 1vkoA1 GLU 23 HB2 -0.01 0.03 -0.16 -0.04 2.09 1.91 1vkoA1 GLU 23 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1vkoA1 GLU 23 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1vkoA1 GLU 23 HG3 -0.00 0.07 0.14 -0.04 2.34 2.51 1vkoA1 ASP 24 H -0.01 0.15 0.11 -0.55 8.40 8.11 1vkoA1 ASP 24 HA -0.01 0.03 0.33 -0.75 4.63 4.22 1vkoA1 ASP 24 HB2 -0.02 0.23 -0.04 -0.04 2.71 2.83 1vkoA1 ASP 24 HB3 -0.02 0.03 0.19 -0.04 2.70 2.87 1vkoA1 GLY 25 H -0.01 0.03 -0.12 -0.55 8.43 7.78 1vkoA1 GLY 25 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1vkoA1 GLY 25 HA3 -0.01 0.08 0.47 -0.51 4.01 4.04 1vkoA1 VAL 26 H -0.02 0.25 -0.43 -0.55 8.24 7.49 1vkoA1 VAL 26 HA -0.02 0.25 0.79 -0.75 4.13 4.40 1vkoA1 VAL 26 HB -0.03 0.01 -0.16 -0.04 2.12 1.90 1vkoA1 VAL 26 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1vkoA1 VAL 26 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 1vkoA1 LEU 27 H -0.01 0.48 0.18 -0.55 8.37 8.47 1vkoA1 LEU 27 HA 0.01 0.13 1.01 -0.75 4.35 4.75 1vkoA1 LEU 27 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 1vkoA1 LEU 27 HB3 -0.01 0.05 0.13 -0.04 1.64 1.78 1vkoA1 LEU 27 HG 0.02 0.06 -0.18 -0.04 1.64 1.49 1vkoA1 LEU 27 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 1vkoA1 LEU 27 HD23 -0.03 0.06 -0.08 -0.04 0.89 0.80 1vkoA1 GLU 28 H 0.02 0.61 0.34 -0.55 8.60 9.03 1vkoA1 GLU 28 HA 0.08 0.42 1.11 -0.75 4.29 5.15 1vkoA1 GLU 28 HB2 0.01 -0.05 0.08 -0.04 2.09 2.10 1vkoA1 GLU 28 HB3 0.05 -0.10 0.12 -0.04 1.99 2.01 1vkoA1 GLU 28 HG2 0.13 0.12 0.02 -0.04 2.34 2.57 1vkoA1 GLU 28 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.22 1vkoA1 SER 29 H 0.18 0.54 0.32 -0.55 8.46 8.96 1vkoA1 SER 29 HA 0.12 0.24 1.09 -0.75 4.49 5.18 1vkoA1 SER 29 HB2 0.10 0.08 -0.32 -0.04 3.95 3.77 1vkoA1 SER 29 HB3 0.31 -0.15 0.12 -0.04 3.93 4.17 1vkoA1 ARG 30 H 0.12 0.60 0.34 -0.55 8.46 8.96 1vkoA1 ARG 30 HA 0.08 0.27 1.02 -0.75 4.34 4.96 1vkoA1 ARG 30 HB2 0.06 -0.06 0.09 -0.04 1.90 1.95 1vkoA1 ARG 30 HB3 0.07 0.05 0.24 -0.04 1.80 2.12 1vkoA1 ARG 30 HG2 0.06 -0.06 -0.27 -0.04 1.67 1.36 1vkoA1 ARG 30 HG3 0.03 0.02 -0.10 -0.04 1.67 1.58 1vkoA1 ARG 30 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1vkoA1 ARG 30 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.11 1vkoA1 PHE 31 H 0.17 0.69 0.40 -0.55 8.34 9.05 1vkoA1 PHE 31 HA 0.13 0.13 0.85 -0.75 4.62 4.98 1vkoA1 PHE 31 HB2 0.35 0.15 -0.11 -0.04 3.15 3.50 1vkoA1 PHE 31 HB3 0.33 -0.03 0.09 -0.04 3.06 3.41 1vkoA1 PHE 31 HD2 0.18 0.02 -0.04 -0.04 7.28 7.39 1vkoA1 PHE 31 HE2 0.14 -0.04 -0.07 -0.04 7.38 7.37 1vkoA1 PHE 31 HZ 0.20 -0.05 -0.04 -0.04 7.32 7.38 1vkoA1 THR 32 H -0.23 0.21 0.08 -0.55 8.28 7.80 1vkoA1 THR 32 HA -0.14 0.09 0.67 -0.75 4.39 4.26 1vkoA1 THR 32 HB -0.14 0.02 0.14 -0.04 4.32 4.29 1vkoA1 THR 32 HG23 -0.10 -0.02 -0.20 -0.04 1.22 0.87 1vkoA1 TYR 33 H 0.03 0.65 0.18 -0.55 8.29 8.60 1vkoA1 TYR 33 HA -0.39 0.09 0.63 -0.75 4.56 4.13 1vkoA1 TYR 33 HB2 0.28 0.03 0.02 -0.04 3.06 3.35 1vkoA1 TYR 33 HB3 0.28 0.06 0.21 -0.04 2.98 3.49 1vkoA1 TYR 33 HD2 0.21 -0.02 -0.05 -0.04 7.15 7.24 1vkoA1 TYR 33 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 1vkoA1 ARG 34 H -0.21 0.17 0.17 -0.55 8.46 8.04 1vkoA1 ARG 34 HA -0.15 0.24 0.79 -0.75 4.34 4.46 1vkoA1 ARG 34 HB2 -0.12 -0.03 0.18 -0.04 1.90 1.89 1vkoA1 ARG 34 HB3 -0.11 -0.00 -0.02 -0.04 1.80 1.63 1vkoA1 ARG 34 HG2 -0.09 0.01 -0.10 -0.04 1.67 1.45 1vkoA1 ARG 34 HG3 -0.07 0.05 0.03 -0.04 1.67 1.64 1vkoA1 ARG 34 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1vkoA1 ARG 34 HD3 -0.05 0.00 -0.05 -0.04 3.22 3.08 1vkoA1 LYS 35 H -0.09 0.64 0.33 -0.55 8.42 8.75 1vkoA1 LYS 35 HA -0.28 0.12 0.96 -0.75 4.32 4.37 1vkoA1 LYS 35 HB2 -0.47 -0.01 -0.19 -0.04 1.87 1.17 1vkoA1 LYS 35 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.71 1vkoA1 LYS 35 HG2 -0.47 0.11 -0.33 -0.04 1.46 0.73 1vkoA1 LYS 35 HG3 -0.16 -0.04 0.05 -0.04 1.46 1.27 1vkoA1 LYS 35 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1vkoA1 LYS 35 HD3 -0.20 -0.03 -0.08 -0.04 1.68 1.32 1vkoA1 LYS 35 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.79 1vkoA1 LYS 35 HE3 -0.72 -0.02 -0.07 -0.04 2.99 2.13 1vkoA1 ASN 36 H -0.15 0.13 0.14 -0.55 8.53 8.11 1vkoA1 ASN 36 HA -0.17 0.14 0.75 -0.75 4.76 4.73 1vkoA1 ASN 36 HB2 -0.17 -0.01 0.08 -0.04 2.88 2.74 1vkoA1 ASN 36 HB3 -0.69 0.02 -0.11 -0.04 2.79 1.96 1vkoA1 ASN 36 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1vkoA1 ASN 36 HD22 0.05 0.00 -0.03 -0.04 7.74 7.72 1vkoA1 HIS 37 H -0.20 0.53 0.26 -0.55 8.41 8.46 1vkoA1 HIS 37 HA -0.25 0.15 0.89 -0.75 4.63 4.65 1vkoA1 HIS 37 HB2 -0.12 0.06 0.15 -0.04 3.26 3.31 1vkoA1 HIS 37 HB3 -0.06 -0.01 0.06 -0.04 3.20 3.15 1vkoA1 HIS 37 HD2 -0.02 0.16 -0.14 -0.04 6.97 6.92 1vkoA1 HIS 37 HE1 0.14 -0.02 -0.05 -0.04 7.75 7.77 1vkoA1 PHE 38 H 0.13 0.17 0.18 -0.55 8.34 8.28 1vkoA1 PHE 38 HA -0.02 0.40 1.00 -0.75 4.62 5.24 1vkoA1 PHE 38 HB2 -0.05 -0.02 -0.00 -0.04 3.15 3.03 1vkoA1 PHE 38 HB3 -0.20 -0.02 -0.02 -0.04 3.06 2.78 1vkoA1 PHE 38 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 1vkoA1 PHE 38 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.25 1vkoA1 PHE 38 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.17 1vkoA1 GLU 39 H 0.04 0.48 0.30 -0.55 8.60 8.88 1vkoA1 GLU 39 HA 0.02 0.08 0.58 -0.75 4.29 4.22 1vkoA1 GLU 39 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1vkoA1 GLU 39 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.89 1vkoA1 GLU 39 HG2 0.03 0.01 0.12 -0.04 2.34 2.47 1vkoA1 GLU 39 HG3 0.03 0.08 -0.31 -0.04 2.34 2.10 1vkoA1 HIS 40 H 0.13 0.16 0.12 -0.55 8.41 8.28 1vkoA1 HIS 40 HA 0.11 0.15 0.83 -0.75 4.63 4.96 1vkoA1 HIS 40 HB2 0.04 -0.01 0.12 -0.04 3.26 3.37 1vkoA1 HIS 40 HB3 0.05 0.06 0.02 -0.04 3.20 3.28 1vkoA1 HIS 40 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 1vkoA1 HIS 40 HE1 -0.06 0.04 -0.07 -0.04 7.75 7.62 1vkoA1 ARG 41 H 0.17 0.69 0.37 -0.55 8.46 9.14 1vkoA1 ARG 41 HA 0.07 0.16 0.85 -0.75 4.34 4.66 1vkoA1 ARG 41 HB2 0.18 0.06 0.05 -0.04 1.90 2.15 1vkoA1 ARG 41 HB3 0.05 -0.12 0.11 -0.04 1.80 1.80 1vkoA1 ARG 41 HG2 -0.10 0.02 -0.42 -0.04 1.67 1.12 1vkoA1 ARG 41 HG3 -0.33 -0.01 -0.07 -0.04 1.67 1.22 1vkoA1 ARG 41 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1vkoA1 ARG 41 HD3 -0.01 -0.07 0.10 -0.04 3.22 3.20 1vkoA1 ALA 42 H 0.05 0.16 0.14 -0.55 8.40 8.20 1vkoA1 ALA 42 HA 0.05 0.09 0.44 -0.75 4.34 4.16 1vkoA1 ALA 42 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1vkoA1 ASP 43 H 0.09 0.01 -0.24 -0.55 8.40 7.72 1vkoA1 ASP 43 HA 0.04 0.14 0.53 -0.75 4.63 4.59 1vkoA1 ASP 43 HB2 0.05 0.03 0.07 -0.04 2.71 2.81 1vkoA1 ASP 43 HB3 0.06 -0.03 0.03 -0.04 2.70 2.72 1vkoA1 GLY 44 H 0.12 0.25 -0.18 -0.55 8.43 8.07 1vkoA1 GLY 44 HA2 0.06 0.06 0.16 -0.51 4.01 3.78 1vkoA1 GLY 44 HA3 0.01 0.12 0.82 -0.51 4.01 4.46 1vkoA1 LEU 45 H 0.00 0.18 0.15 -0.55 8.37 8.16 1vkoA1 LEU 45 HA 0.07 0.17 0.82 -0.75 4.35 4.66 1vkoA1 LEU 45 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1vkoA1 LEU 45 HB3 0.03 0.00 0.15 -0.04 1.64 1.78 1vkoA1 LEU 45 HG 0.13 0.02 -0.27 -0.04 1.64 1.47 1vkoA1 LEU 45 HD13 -0.16 0.02 -0.11 -0.04 0.93 0.64 1vkoA1 LEU 45 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1vkoA1 HIS 46 H 0.19 0.68 0.38 -0.55 8.41 9.12 1vkoA1 HIS 46 HA 0.01 0.12 0.79 -0.75 4.63 4.79 1vkoA1 HIS 46 HB2 -0.01 0.00 0.17 -0.04 3.26 3.39 1vkoA1 HIS 46 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.14 1vkoA1 HIS 46 HD2 0.01 0.20 -0.08 -0.04 6.97 7.05 1vkoA1 HIS 46 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 1vkoA1 VAL 47 H 0.01 0.21 0.18 -0.55 8.24 8.09 1vkoA1 VAL 47 HA -0.12 0.26 0.93 -0.75 4.13 4.44 1vkoA1 VAL 47 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1vkoA1 VAL 47 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 1vkoA1 VAL 47 HG23 0.15 0.03 -0.18 -0.04 0.95 0.91 1vkoA1 THR 48 H -0.16 0.81 0.30 -0.55 8.28 8.69 1vkoA1 THR 48 HA -0.04 0.20 0.92 -0.75 4.39 4.72 1vkoA1 THR 48 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 1vkoA1 THR 48 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 1vkoA1 PRO 49 HA -0.04 0.13 0.70 -0.51 4.44 4.72 1vkoA1 PRO 49 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.18 1vkoA1 PRO 49 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.94 1vkoA1 PRO 49 HG2 -0.04 0.01 0.13 -0.04 2.03 2.10 1vkoA1 PRO 49 HG3 -0.04 0.02 0.06 -0.04 2.03 2.04 1vkoA1 PRO 49 HD2 -0.04 0.10 0.29 -0.04 3.68 3.98 1vkoA1 PRO 49 HD3 -0.05 0.17 -0.02 -0.04 3.65 3.71 1vkoA1 LYS 50 H 0.06 0.70 0.40 -0.55 8.42 9.03 1vkoA1 LYS 50 HA -0.07 0.13 0.83 -0.75 4.32 4.45 1vkoA1 LYS 50 HB2 0.08 0.03 0.02 -0.04 1.87 1.96 1vkoA1 LYS 50 HB3 -0.21 -0.03 0.11 -0.04 1.79 1.62 1vkoA1 LYS 50 HG2 -0.12 0.04 -0.24 -0.04 1.46 1.10 1vkoA1 LYS 50 HG3 -0.05 0.13 -0.32 -0.04 1.46 1.18 1vkoA1 LYS 50 HD2 -0.98 -0.00 -0.05 -0.04 1.69 0.61 1vkoA1 LYS 50 HD3 -0.33 -0.01 -0.03 -0.04 1.68 1.27 1vkoA1 LYS 50 HE2 -0.16 -0.01 -0.06 -0.04 2.99 2.72 1vkoA1 LYS 50 HE3 -0.17 0.01 -0.07 -0.04 2.99 2.71 1vkoA1 GLU 51 H -0.18 0.17 0.18 -0.55 8.60 8.23 1vkoA1 GLU 51 HA -0.01 0.41 1.08 -0.75 4.29 5.02 1vkoA1 GLU 51 HB2 -0.10 -0.03 -0.05 -0.04 2.09 1.87 1vkoA1 GLU 51 HB3 -0.07 -0.02 -0.10 -0.04 1.99 1.76 1vkoA1 GLU 51 HG2 -0.07 0.04 -0.40 -0.04 2.34 1.87 1vkoA1 GLU 51 HG3 -0.08 -0.01 -0.07 -0.04 2.34 2.14 1vkoA1 HIS 52 H 0.14 0.36 0.18 -0.55 8.41 8.55 1vkoA1 HIS 52 HA -0.03 0.14 0.92 -0.75 4.63 4.91 1vkoA1 HIS 52 HB2 0.31 -0.03 0.15 -0.04 3.26 3.66 1vkoA1 HIS 52 HB3 -0.02 0.06 -0.01 -0.04 3.20 3.18 1vkoA1 HIS 52 HD2 0.06 0.20 -0.19 -0.04 6.97 7.00 1vkoA1 HIS 52 HE1 0.19 -0.02 -0.08 -0.04 7.75 7.79 1vkoA1 ASP 53 H -0.05 0.15 0.12 -0.55 8.40 8.07 1vkoA1 ASP 53 HA -0.01 0.15 0.60 -0.75 4.63 4.62 1vkoA1 ASP 53 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.74 1vkoA1 ASP 53 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 1vkoA1 TYR 54 H 0.16 0.96 0.58 -0.55 8.29 9.45 1vkoA1 TYR 54 HA -0.09 0.14 0.91 -0.75 4.56 4.76 1vkoA1 TYR 54 HB2 -0.03 0.04 0.24 -0.04 3.06 3.27 1vkoA1 TYR 54 HB3 -1.03 0.01 -0.00 -0.04 2.98 1.92 1vkoA1 TYR 54 HD2 0.07 0.04 0.02 -0.04 7.15 7.23 1vkoA1 TYR 54 HE2 -0.16 -0.03 -0.04 -0.04 6.85 6.58 1vkoA1 SER 55 H -0.09 0.13 0.19 -0.55 8.46 8.14 1vkoA1 SER 55 HA -0.02 0.26 0.96 -0.75 4.49 4.92 1vkoA1 SER 55 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 1vkoA1 SER 55 HB3 -0.05 -0.12 0.17 -0.04 3.93 3.89 1vkoA1 PHE 56 H 0.10 0.91 0.29 -0.55 8.34 9.09 1vkoA1 PHE 56 HA 0.27 0.23 1.01 -0.75 4.62 5.37 1vkoA1 PHE 56 HB2 0.08 0.06 0.13 -0.04 3.15 3.38 1vkoA1 PHE 56 HB3 0.09 0.05 0.05 -0.04 3.06 3.21 1vkoA1 PHE 56 HD2 0.16 0.16 -0.11 -0.04 7.28 7.45 1vkoA1 PHE 56 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.17 1vkoA1 PHE 56 HZ -0.28 -0.05 -0.07 -0.04 7.32 6.87 1vkoA1 LYS 57 H 0.30 0.71 0.41 -0.55 8.42 9.29 1vkoA1 LYS 57 HA 0.07 0.33 0.83 -0.75 4.32 4.79 1vkoA1 LYS 57 HB2 -0.06 -0.06 0.04 -0.04 1.87 1.75 1vkoA1 LYS 57 HB3 -0.08 0.00 -0.10 -0.04 1.79 1.58 1vkoA1 LYS 57 HG2 -0.11 0.02 -0.09 -0.04 1.46 1.23 1vkoA1 LYS 57 HG3 -0.27 -0.04 -0.23 -0.04 1.46 0.89 1vkoA1 LYS 57 HD2 -0.82 -0.04 -0.12 -0.04 1.69 0.68 1vkoA1 LYS 57 HD3 -0.26 0.02 -0.10 -0.04 1.68 1.30 1vkoA1 LYS 57 HE2 -0.28 -0.01 -0.08 -0.04 2.99 2.58 1vkoA1 LYS 57 HE3 -0.20 0.02 -0.10 -0.04 2.99 2.67 1vkoA1 THR 58 H 0.02 0.40 0.22 -0.55 8.28 8.37 1vkoA1 THR 58 HA -0.01 0.40 1.10 -0.75 4.39 5.13 1vkoA1 THR 58 HB -0.02 -0.05 0.12 -0.04 4.32 4.32 1vkoA1 THR 58 HG23 -0.05 0.06 -0.20 -0.04 1.22 0.99 1vkoA1 VAL 59 H -0.01 0.57 0.26 -0.55 8.24 8.51 1vkoA1 VAL 59 HA -0.01 -0.03 0.69 -0.75 4.13 4.02 1vkoA1 VAL 59 HB -0.00 0.04 0.19 -0.04 2.12 2.31 1vkoA1 VAL 59 HG13 -0.00 -0.00 0.02 -0.04 0.97 0.94 1vkoA1 VAL 59 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 1vkoA1 LEU 60 H -0.01 0.53 0.44 -0.55 8.37 8.78 1vkoA1 LEU 60 HA -0.02 0.20 0.61 -0.75 4.35 4.39 1vkoA1 LEU 60 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 1vkoA1 LEU 60 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 1vkoA1 LEU 60 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 1vkoA1 LEU 60 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.75 1vkoA1 LEU 60 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.81 1vkoA1 LYS 61 H -0.00 0.07 0.02 -0.55 8.42 7.95 1vkoA1 LYS 61 HA -0.00 0.19 0.86 -0.75 4.32 4.61 1vkoA1 LYS 61 HB2 -0.00 -0.08 0.08 -0.04 1.87 1.83 1vkoA1 LYS 61 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1vkoA1 LYS 61 HG2 0.00 0.16 0.01 -0.04 1.46 1.59 1vkoA1 LYS 61 HG3 0.00 -0.08 0.01 -0.04 1.46 1.35 1vkoA1 LYS 61 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1vkoA1 LYS 61 HD3 0.00 0.03 -0.04 -0.04 1.68 1.62 1vkoA1 LYS 61 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1vkoA1 LYS 61 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1vkoA1 PRO 62 HA 0.01 0.06 0.41 -0.51 4.44 4.41 1vkoA1 PRO 62 HB2 0.00 -0.02 -0.10 -0.04 2.28 2.12 1vkoA1 PRO 62 HB3 0.01 -0.06 -0.09 -0.04 2.02 1.83 1vkoA1 PRO 62 HG2 -0.00 0.01 -0.29 -0.04 2.03 1.71 1vkoA1 PRO 62 HG3 -0.00 0.20 -0.37 -0.04 2.03 1.82 1vkoA1 PRO 62 HD2 -0.00 -0.01 0.12 -0.04 3.68 3.76 1vkoA1 PRO 62 HD3 -0.00 0.46 0.19 -0.04 3.65 4.26 1vkoA1 ARG 63 H 0.02 0.11 0.07 -0.55 8.46 8.11 1vkoA1 ARG 63 HA 0.02 0.09 0.51 -0.75 4.34 4.20 1vkoA1 ARG 63 HB2 0.05 -0.00 0.00 -0.04 1.90 1.91 1vkoA1 ARG 63 HB3 0.04 -0.04 -0.09 -0.04 1.80 1.66 1vkoA1 ARG 63 HG2 0.04 0.06 -0.02 -0.04 1.67 1.71 1vkoA1 ARG 63 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1vkoA1 ARG 63 HD2 0.02 0.10 -0.00 -0.04 3.22 3.30 1vkoA1 ARG 63 HD3 0.04 0.03 -0.02 -0.04 3.22 3.24 1vkoA1 LYS 64 H 0.01 0.12 0.17 -0.55 8.42 8.17 1vkoA1 LYS 64 HA -0.00 0.12 0.56 -0.75 4.32 4.24 1vkoA1 LYS 64 HB2 0.00 0.03 0.18 -0.04 1.87 2.04 1vkoA1 LYS 64 HB3 -0.00 -0.10 0.25 -0.04 1.79 1.90 1vkoA1 LYS 64 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.24 1vkoA1 LYS 64 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1vkoA1 LYS 64 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.62 1vkoA1 LYS 64 HD3 -0.01 0.21 -0.13 -0.04 1.68 1.72 1vkoA1 LYS 64 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.81 1vkoA1 LYS 64 HE3 0.00 -0.09 0.00 -0.04 2.99 2.87 1vkoA1 THR 65 H -0.01 0.27 0.23 -0.55 8.28 8.23 1vkoA1 THR 65 HA 0.04 0.26 0.92 -0.75 4.39 4.86 1vkoA1 THR 65 HB 0.02 -0.00 0.10 -0.04 4.32 4.39 1vkoA1 THR 65 HG23 0.07 -0.03 -0.23 -0.04 1.22 0.99 1vkoA1 GLY 66 H 0.07 0.58 0.41 -0.55 8.43 8.95 1vkoA1 GLY 66 HA2 0.10 0.25 1.09 -0.51 4.01 4.94 1vkoA1 GLY 66 HA3 0.18 -0.04 0.36 -0.51 4.01 4.00 1vkoA1 LEU 67 H 0.19 0.86 0.38 -0.55 8.37 9.26 1vkoA1 LEU 67 HA 0.12 0.27 1.02 -0.75 4.35 5.00 1vkoA1 LEU 67 HB2 0.08 0.02 -0.10 -0.04 1.64 1.59 1vkoA1 LEU 67 HB3 0.05 0.00 -0.01 -0.04 1.64 1.64 1vkoA1 LEU 67 HG 0.03 -0.06 -0.38 -0.04 1.64 1.19 1vkoA1 LEU 67 HD13 0.07 0.03 -0.17 -0.04 0.93 0.82 1vkoA1 LEU 67 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 1vkoA1 LEU 68 H 0.04 0.76 0.36 -0.55 8.37 8.99 1vkoA1 LEU 68 HA -0.35 0.34 0.92 -0.75 4.35 4.51 1vkoA1 LEU 68 HB2 0.11 -0.00 0.15 -0.04 1.64 1.86 1vkoA1 LEU 68 HB3 -0.33 -0.10 -0.13 -0.04 1.64 1.04 1vkoA1 LEU 68 HG -0.57 0.02 -0.29 -0.04 1.64 0.76 1vkoA1 LEU 68 HD13 0.19 0.01 -0.13 -0.04 0.93 0.95 1vkoA1 LEU 68 HD23 -1.24 -0.02 -0.18 -0.04 0.89 -0.59 1vkoA1 LEU 69 H -0.17 0.65 0.45 -0.55 8.37 8.76 1vkoA1 LEU 69 HA 0.01 0.32 0.94 -0.75 4.35 4.86 1vkoA1 LEU 69 HB2 -0.07 -0.06 -0.03 -0.04 1.64 1.44 1vkoA1 LEU 69 HB3 -0.06 -0.02 -0.16 -0.04 1.64 1.35 1vkoA1 LEU 69 HG -0.04 0.14 -0.14 -0.04 1.64 1.55 1vkoA1 LEU 69 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1vkoA1 LEU 69 HD23 0.02 0.00 -0.26 -0.04 0.89 0.61 1vkoA1 VAL 70 H -0.10 0.68 0.38 -0.55 8.24 8.65 1vkoA1 VAL 70 HA -0.09 0.11 0.98 -0.75 4.13 4.37 1vkoA1 VAL 70 HB -0.93 -0.17 0.18 -0.04 2.12 1.16 1vkoA1 VAL 70 HG13 -1.12 -0.00 -0.01 -0.04 0.97 -0.21 1vkoA1 VAL 70 HG23 -0.48 0.06 -0.08 -0.04 0.95 0.41 1vkoA1 GLY 71 H -0.23 0.45 0.29 -0.55 8.43 8.39 1vkoA1 GLY 71 HA2 -0.20 -0.05 0.42 -0.51 4.01 3.67 1vkoA1 GLY 71 HA3 -0.30 0.14 0.64 -0.51 4.01 3.98 1vkoA1 LEU 72 H -0.07 0.57 0.10 -0.55 8.37 8.42 1vkoA1 LEU 72 HA -0.07 0.04 0.17 -0.75 4.35 3.74 1vkoA1 LEU 72 HB2 -0.10 0.09 -0.03 -0.04 1.64 1.55 1vkoA1 LEU 72 HB3 -0.06 -0.01 -0.22 -0.04 1.64 1.31 1vkoA1 LEU 72 HG -0.03 0.01 -0.35 -0.04 1.64 1.22 1vkoA1 LEU 72 HD13 -0.06 0.04 -0.18 -0.04 0.93 0.69 1vkoA1 LEU 72 HD23 -0.10 -0.00 -0.29 -0.04 0.89 0.46 1vkoA1 GLY 73 H -0.05 -0.01 -0.39 -0.55 8.43 7.42 1vkoA1 GLY 73 HA2 -0.01 0.21 0.43 -0.51 4.01 4.12 1vkoA1 GLY 73 HA3 -0.03 0.09 0.20 -0.51 4.01 3.76 1vkoA1 GLY 74 H -0.06 0.36 -0.44 -0.55 8.43 7.75 1vkoA1 GLY 74 HA2 -0.05 0.10 0.38 -0.51 4.01 3.93 1vkoA1 GLY 74 HA3 -0.06 0.01 0.34 -0.51 4.01 3.79 1vkoA1 ASN 75 H -0.04 0.05 0.15 -0.55 8.53 8.14 1vkoA1 ASN 75 HA -0.06 0.21 0.57 -0.75 4.76 4.72 1vkoA1 ASN 75 HB2 -0.04 -0.11 0.18 -0.04 2.88 2.87 1vkoA1 ASN 75 HB3 -0.08 0.02 0.01 -0.04 2.79 2.71 1vkoA1 ASN 75 HD21 -0.04 0.14 0.12 -0.04 7.03 7.21 1vkoA1 ASN 75 HD22 -0.05 -0.06 0.09 -0.04 7.74 7.67 1vkoA1 ASN 76 H -0.04 0.07 0.01 -0.55 8.53 8.02 1vkoA1 ASN 76 HA -0.11 0.08 0.46 -0.75 4.76 4.43 1vkoA1 ASN 76 HB2 -0.01 0.06 0.10 -0.04 2.88 2.99 1vkoA1 ASN 76 HB3 -0.13 0.09 -0.04 -0.04 2.79 2.68 1vkoA1 ASN 76 HD21 0.10 -0.02 -0.01 -0.04 7.03 7.05 1vkoA1 ASN 76 HD22 0.23 0.09 0.01 -0.04 7.74 8.03 1vkoA1 GLY 77 H -0.05 0.05 -0.24 -0.55 8.43 7.65 1vkoA1 GLY 77 HA2 -0.04 0.03 0.23 -0.51 4.01 3.71 1vkoA1 GLY 77 HA3 -0.04 0.17 0.19 -0.51 4.01 3.82 1vkoA1 SER 78 H -0.02 0.47 -0.34 -0.55 8.46 8.03 1vkoA1 SER 78 HA 0.06 0.09 0.26 -0.75 4.49 4.14 1vkoA1 SER 78 HB2 0.08 -0.00 -0.03 -0.04 3.95 3.96 1vkoA1 SER 78 HB3 0.02 0.03 -0.05 -0.04 3.93 3.89 1vkoA1 THR 79 H -0.02 0.34 -0.38 -0.55 8.28 7.67 1vkoA1 THR 79 HA 0.20 0.01 0.55 -0.75 4.39 4.40 1vkoA1 THR 79 HB -0.12 0.08 0.15 -0.04 4.32 4.38 1vkoA1 THR 79 HG23 -0.28 -0.03 -0.19 -0.04 1.22 0.69 1vkoA1 ALA 80 H -0.02 0.77 0.04 -0.55 8.40 8.64 1vkoA1 ALA 80 HA 0.03 -0.04 0.43 -0.75 4.34 4.01 1vkoA1 ALA 80 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1vkoA1 VAL 81 H 0.07 0.50 -0.23 -0.55 8.24 8.03 1vkoA1 VAL 81 HA -0.04 0.07 0.36 -0.75 4.13 3.77 1vkoA1 VAL 81 HB 0.09 0.04 0.12 -0.04 2.12 2.32 1vkoA1 VAL 81 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 1vkoA1 VAL 81 HG23 0.01 0.07 -0.01 -0.04 0.95 0.97 1vkoA1 GLY 82 H 0.19 0.62 -0.03 -0.55 8.43 8.65 1vkoA1 GLY 82 HA2 0.15 -0.00 0.37 -0.51 4.01 4.02 1vkoA1 GLY 82 HA3 0.13 0.02 0.37 -0.51 4.01 4.03 1vkoA1 SER 83 H 0.29 0.70 -0.15 -0.55 8.46 8.76 1vkoA1 SER 83 HA 0.07 -0.05 0.40 -0.75 4.49 4.15 1vkoA1 SER 83 HB2 0.38 0.10 0.04 -0.04 3.95 4.43 1vkoA1 SER 83 HB3 0.21 -0.00 0.05 -0.04 3.93 4.15 1vkoA1 ILE 84 H 0.09 0.44 -0.22 -0.55 8.25 8.01 1vkoA1 ILE 84 HA 0.05 -0.02 0.51 -0.75 4.18 3.97 1vkoA1 ILE 84 HB -0.24 0.12 0.20 -0.04 1.89 1.93 1vkoA1 ILE 84 HG12 -0.35 -0.08 -0.04 -0.04 1.49 0.98 1vkoA1 ILE 84 HG13 -0.03 0.02 0.07 -0.04 1.21 1.22 1vkoA1 ILE 84 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.67 1vkoA1 ILE 84 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 1vkoA1 PHE 85 H -0.14 0.47 -0.03 -0.55 8.34 8.09 1vkoA1 PHE 85 HA -0.04 0.05 0.39 -0.75 4.62 4.26 1vkoA1 PHE 85 HB2 -0.14 0.17 0.20 -0.04 3.15 3.34 1vkoA1 PHE 85 HB3 -0.44 -0.05 -0.00 -0.04 3.06 2.52 1vkoA1 PHE 85 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.19 1vkoA1 PHE 85 HE2 0.12 0.01 -0.05 -0.04 7.38 7.41 1vkoA1 PHE 85 HZ 0.12 0.03 0.02 -0.04 7.32 7.45 1vkoA1 ALA 86 H 0.03 0.49 -0.16 -0.55 8.40 8.21 1vkoA1 ALA 86 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1vkoA1 ALA 86 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1vkoA1 ASN 87 H -0.05 0.67 -0.16 -0.55 8.53 8.44 1vkoA1 ASN 87 HA -0.09 -0.01 0.63 -0.75 4.76 4.54 1vkoA1 ASN 87 HB2 -0.20 0.13 0.12 -0.04 2.88 2.89 1vkoA1 ASN 87 HB3 -0.19 -0.04 -0.06 -0.04 2.79 2.46 1vkoA1 ASN 87 HD21 -0.38 0.12 0.03 -0.04 7.03 6.76 1vkoA1 ASN 87 HD22 -0.26 0.72 0.15 -0.04 7.74 8.30 1vkoA1 GLN 88 H -0.01 0.62 -0.09 -0.55 8.47 8.45 1vkoA1 GLN 88 HA -0.10 -0.00 0.49 -0.75 4.36 4.00 1vkoA1 GLN 88 HB2 -0.01 0.11 0.24 -0.04 2.15 2.44 1vkoA1 GLN 88 HB3 -0.41 -0.05 0.02 -0.04 2.02 1.54 1vkoA1 GLN 88 HG2 -0.08 -0.04 0.08 -0.04 2.40 2.32 1vkoA1 GLN 88 HG3 -0.03 0.03 0.07 -0.04 2.39 2.42 1vkoA1 GLN 88 HE21 0.00 -0.03 0.03 -0.04 6.97 6.92 1vkoA1 GLN 88 HE22 -0.04 0.19 0.11 -0.04 7.69 7.92 1vkoA1 TYR 89 H 0.10 0.48 -0.14 -0.55 8.29 8.18 1vkoA1 TYR 89 HA -0.01 0.15 0.69 -0.75 4.56 4.64 1vkoA1 TYR 89 HB2 -0.12 0.02 0.03 -0.04 3.06 2.95 1vkoA1 TYR 89 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.96 1vkoA1 TYR 89 HD2 -0.13 0.16 0.05 -0.04 7.15 7.19 1vkoA1 TYR 89 HE2 -0.03 -0.02 -0.00 -0.04 6.85 6.75 1vkoA1 ALA 90 H 0.01 0.25 -0.48 -0.55 8.40 7.63 1vkoA1 ALA 90 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1vkoA1 ALA 90 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 1vkoA1 MET 91 H 0.08 0.47 0.04 -0.55 8.47 8.52 1vkoA1 MET 91 HA 0.10 0.09 0.42 -0.75 4.52 4.38 1vkoA1 MET 91 HB2 0.16 -0.12 0.05 -0.04 2.15 2.20 1vkoA1 MET 91 HB3 0.13 -0.00 0.07 -0.04 2.03 2.18 1vkoA1 MET 91 HG2 0.06 0.08 -0.10 -0.04 2.63 2.64 1vkoA1 MET 91 HG3 0.04 0.11 0.11 -0.04 2.56 2.78 1vkoA1 MET 91 HE3 -0.37 0.03 -0.14 -0.04 2.10 1.59 1vkoA1 THR 92 H 0.14 0.16 0.27 -0.55 8.28 8.30 1vkoA1 THR 92 HA -0.15 0.24 1.11 -0.75 4.39 4.83 1vkoA1 THR 92 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1vkoA1 THR 92 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 1vkoA1 TRP 93 H -0.63 0.62 0.34 -0.55 7.97 7.75 1vkoA1 TRP 93 HA -0.06 0.10 0.53 -0.75 4.62 4.44 1vkoA1 TRP 93 HB2 -0.04 -0.05 0.07 -0.04 3.23 3.18 1vkoA1 TRP 93 HB3 -0.03 0.07 -0.07 -0.04 3.23 3.16 1vkoA1 TRP 93 HD1 -0.02 0.12 -0.16 -0.04 7.22 7.12 1vkoA1 TRP 93 HE1 0.00 0.00 -0.07 -0.04 10.20 10.09 1vkoA1 TRP 93 HE3 -0.02 0.01 -0.68 -0.04 7.59 6.85 1vkoA1 TRP 93 HZ2 0.01 0.00 -0.11 -0.04 7.44 7.30 1vkoA1 TRP 93 HZ3 -0.04 0.10 -0.30 -0.04 7.13 6.85 1vkoA1 TRP 93 HH2 -0.02 0.06 -0.30 -0.04 7.19 6.89 1vkoA1 ARG 94 H 0.00 0.08 0.15 -0.55 8.46 8.14 1vkoA1 ARG 94 HA -0.48 0.22 0.74 -0.75 4.34 4.07 1vkoA1 ARG 94 HB2 -0.05 -0.10 0.16 -0.04 1.90 1.87 1vkoA1 ARG 94 HB3 -0.09 0.06 -0.02 -0.04 1.80 1.71 1vkoA1 ARG 94 HG2 -0.33 -0.04 0.04 -0.04 1.67 1.30 1vkoA1 ARG 94 HG3 -0.08 -0.03 0.04 -0.04 1.67 1.56 1vkoA1 ARG 94 HD2 -0.39 0.13 0.07 -0.04 3.22 2.99 1vkoA1 ARG 94 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.12 1vkoA1 THR 95 H -0.14 0.77 0.28 -0.55 8.28 8.63 1vkoA1 THR 95 HA 0.03 0.16 0.62 -0.75 4.39 4.46 1vkoA1 THR 95 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 1vkoA1 THR 95 HG23 -0.02 0.05 -0.27 -0.04 1.22 0.94 1vkoA1 LYS 96 H 0.02 0.18 0.11 -0.55 8.42 8.17 1vkoA1 LYS 96 HA 0.00 0.11 0.50 -0.75 4.32 4.18 1vkoA1 LYS 96 HB2 0.02 -0.05 0.13 -0.04 1.87 1.93 1vkoA1 LYS 96 HB3 0.01 0.06 -0.07 -0.04 1.79 1.74 1vkoA1 LYS 96 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1vkoA1 LYS 96 HG3 0.01 0.00 0.08 -0.04 1.46 1.51 1vkoA1 LYS 96 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1vkoA1 LYS 96 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 1vkoA1 LYS 96 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1vkoA1 LYS 96 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1vkoA1 GLU 97 H -0.01 -0.06 -0.50 -0.55 8.60 7.48 1vkoA1 GLU 97 HA -0.00 0.21 0.64 -0.75 4.29 4.39 1vkoA1 GLU 97 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.95 1vkoA1 GLU 97 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1vkoA1 GLU 97 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1vkoA1 GLU 97 HG3 0.00 0.05 -0.12 -0.04 2.34 2.23 1vkoA1 GLY 98 H -0.02 0.33 -0.26 -0.55 8.43 7.93 1vkoA1 GLY 98 HA2 0.06 0.05 0.36 -0.51 4.01 3.97 1vkoA1 GLY 98 HA3 0.03 0.13 0.60 -0.51 4.01 4.26 1vkoA1 HIS 99 H 0.03 0.30 0.13 -0.55 8.41 8.33 1vkoA1 HIS 99 HA -0.20 0.20 0.99 -0.75 4.63 4.87 1vkoA1 HIS 99 HB2 -0.14 -0.03 0.03 -0.04 3.26 3.09 1vkoA1 HIS 99 HB3 -0.23 0.10 -0.06 -0.04 3.20 2.97 1vkoA1 HIS 99 HD2 -0.08 0.02 -0.10 -0.04 6.97 6.76 1vkoA1 HIS 99 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 1vkoA1 SER 100 H -0.73 0.60 0.31 -0.55 8.46 8.09 1vkoA1 SER 100 HA -0.44 0.20 0.63 -0.75 4.49 4.12 1vkoA1 SER 100 HB2 -1.73 -0.05 0.02 -0.04 3.95 2.15 1vkoA1 SER 100 HB3 -0.59 0.07 0.10 -0.04 3.93 3.46 1vkoA1 GLN 101 H -0.51 0.24 0.14 -0.55 8.47 7.79 1vkoA1 GLN 101 HA -0.34 0.24 0.87 -0.75 4.36 4.38 1vkoA1 GLN 101 HB2 -0.21 -0.10 -0.09 -0.04 2.15 1.71 1vkoA1 GLN 101 HB3 -0.19 0.02 -0.04 -0.04 2.02 1.77 1vkoA1 ALA 102 H 0.10 0.69 0.16 -0.55 8.40 8.81 1vkoA1 ALA 102 HA 0.28 -0.06 0.52 -0.75 4.34 4.33 1vkoA1 ALA 102 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 1vkoA1 ASN 103 H -0.03 0.16 0.22 -0.55 8.53 8.34 1vkoA1 ASN 103 HA -0.22 0.17 0.12 -0.75 4.76 4.08 1vkoA1 ASN 103 HB2 -0.24 -0.14 0.20 -0.04 2.88 2.66 1vkoA1 ASN 103 HB3 -0.28 0.23 0.10 -0.04 2.79 2.79 1vkoA1 ASN 103 HD21 -0.74 -0.04 -0.02 -0.04 7.03 6.20 1vkoA1 ASN 103 HD22 -0.79 0.07 -0.03 -0.04 7.74 6.95 1vkoA1 TYR 104 H 0.11 0.19 0.06 -0.55 8.29 8.10 1vkoA1 TYR 104 HA 0.16 0.24 0.85 -0.75 4.56 5.05 1vkoA1 TYR 104 HB2 0.12 0.05 0.07 -0.04 3.06 3.26 1vkoA1 TYR 104 HB3 0.14 -0.08 0.19 -0.04 2.98 3.20 1vkoA1 TYR 104 HD2 0.13 0.02 -0.01 -0.04 7.15 7.24 1vkoA1 TYR 104 HE2 -0.15 0.01 -0.12 -0.04 6.85 6.55 1vkoA1 PHE 105 H 0.23 0.07 -0.12 -0.55 8.34 7.97 1vkoA1 PHE 105 HA 0.08 0.09 0.48 -0.75 4.62 4.52 1vkoA1 PHE 105 HB2 0.06 0.01 0.05 -0.04 3.15 3.23 1vkoA1 PHE 105 HB3 0.04 0.02 0.02 -0.04 3.06 3.10 1vkoA1 PHE 105 HD2 0.05 -0.06 -0.08 -0.04 7.28 7.15 1vkoA1 PHE 105 HE2 0.02 0.03 -0.01 -0.04 7.38 7.39 1vkoA1 PHE 105 HZ 0.01 0.04 -0.00 -0.04 7.32 7.33 1vkoA1 GLY 106 H 0.07 0.14 0.10 -0.55 8.43 8.19 1vkoA1 GLY 106 HA2 0.03 -0.00 0.28 -0.51 4.01 3.80 1vkoA1 GLY 106 HA3 0.07 0.15 0.48 -0.51 4.01 4.20 1vkoA1 SER 107 H 0.15 0.31 -0.42 -0.55 8.46 7.94 1vkoA1 SER 107 HA 0.05 0.14 0.67 -0.75 4.49 4.60 1vkoA1 SER 107 HB2 0.19 0.13 0.05 -0.04 3.95 4.28 1vkoA1 SER 107 HB3 0.13 0.00 0.14 -0.04 3.93 4.16 1vkoA1 VAL 108 H 0.01 0.25 0.00 -0.55 8.24 7.95 1vkoA1 VAL 108 HA 0.01 0.06 0.55 -0.75 4.13 4.00 1vkoA1 VAL 108 HB -0.10 -0.01 0.08 -0.04 2.12 2.06 1vkoA1 VAL 108 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.74 1vkoA1 VAL 108 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 1vkoA1 THR 109 H -0.08 0.08 -0.13 -0.55 8.28 7.60 1vkoA1 THR 109 HA -0.33 0.12 0.12 -0.75 4.39 3.55 1vkoA1 THR 109 HB 0.10 0.14 -0.04 -0.04 4.32 4.48 1vkoA1 THR 109 HG23 -0.14 -0.01 -0.02 -0.04 1.22 1.01 1vkoA1 GLN 110 H 0.03 -0.03 -0.37 -0.55 8.47 7.55 1vkoA1 GLN 110 HA 0.08 0.19 0.46 -0.75 4.36 4.34 1vkoA1 GLN 110 HB2 0.12 0.05 0.06 -0.04 2.15 2.34 1vkoA1 GLN 110 HB3 0.14 0.00 0.07 -0.04 2.02 2.19 1vkoA1 GLN 110 HG2 -0.08 -0.10 -0.02 -0.04 2.40 2.16 1vkoA1 GLN 110 HG3 -0.31 -0.02 0.03 -0.04 2.39 2.05 1vkoA1 GLN 110 HE21 -0.02 0.10 0.05 -0.04 6.97 7.06 1vkoA1 GLN 110 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 1vkoA1 THR 111 H 0.06 0.17 -0.22 -0.55 8.28 7.75 1vkoA1 THR 111 HA 0.08 0.22 0.90 -0.75 4.39 4.83 1vkoA1 THR 111 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 1vkoA1 THR 111 HG23 0.21 0.00 -0.30 -0.04 1.22 1.09 1vkoA1 ALA 112 H 0.06 0.46 0.21 -0.55 8.40 8.59 1vkoA1 ALA 112 HA 0.08 0.00 0.68 -0.75 4.34 4.34 1vkoA1 ALA 112 HB3 0.22 0.01 0.13 -0.04 1.41 1.73 1vkoA1 THR 113 H 0.16 0.11 0.18 -0.55 8.28 8.17 1vkoA1 THR 113 HA 0.23 0.22 0.79 -0.75 4.39 4.87 1vkoA1 THR 113 HB 0.27 -0.01 -0.24 -0.04 4.32 4.30 1vkoA1 THR 113 HG23 0.09 0.02 -0.25 -0.04 1.22 1.04 1vkoA1 VAL 114 H 0.26 0.64 0.22 -0.55 8.24 8.82 1vkoA1 VAL 114 HA 0.28 0.10 0.78 -0.75 4.13 4.54 1vkoA1 VAL 114 HB 0.10 0.04 -0.09 -0.04 2.12 2.13 1vkoA1 VAL 114 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 1vkoA1 VAL 114 HG23 0.20 0.02 -0.29 -0.04 0.95 0.84 1vkoA1 HIS 115 H 0.16 0.16 0.09 -0.55 8.41 8.28 1vkoA1 HIS 115 HA -0.73 0.29 0.84 -0.75 4.63 4.27 1vkoA1 HIS 115 HB2 -0.23 -0.01 0.02 -0.04 3.26 3.00 1vkoA1 HIS 115 HB3 -0.10 -0.02 0.13 -0.04 3.20 3.17 1vkoA1 HIS 115 HD2 -0.87 0.27 0.04 -0.04 6.97 6.36 1vkoA1 HIS 115 HE1 0.08 0.02 -0.04 -0.04 7.75 7.76 1vkoA1 LEU 116 H -0.17 0.50 0.26 -0.55 8.37 8.42 1vkoA1 LEU 116 HA -0.10 0.16 0.76 -0.75 4.35 4.42 1vkoA1 LEU 116 HB2 -0.16 -0.02 -0.04 -0.04 1.64 1.39 1vkoA1 LEU 116 HB3 -0.16 0.03 0.04 -0.04 1.64 1.51 1vkoA1 LEU 116 HG -0.34 0.04 -0.08 -0.04 1.64 1.22 1vkoA1 LEU 116 HD13 0.11 -0.00 -0.25 -0.04 0.93 0.74 1vkoA1 LEU 116 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.65 1vkoA1 GLY 117 H -0.43 0.22 0.11 -0.55 8.43 7.79 1vkoA1 GLY 117 HA2 -0.38 0.01 0.24 -0.51 4.01 3.37 1vkoA1 GLY 117 HA3 -0.15 0.20 0.78 -0.51 4.01 4.33 1vkoA1 TYR 118 H 0.10 0.21 0.16 -0.55 8.29 8.21 1vkoA1 TYR 118 HA 0.11 0.24 1.00 -0.75 4.56 5.15 1vkoA1 TYR 118 HB2 0.33 -0.02 -0.06 -0.04 3.06 3.26 1vkoA1 TYR 118 HB3 0.16 -0.02 0.05 -0.04 2.98 3.13 1vkoA1 TYR 118 HD2 0.20 -0.05 -0.34 -0.04 7.15 6.92 1vkoA1 TYR 118 HE2 0.05 0.03 -0.30 -0.04 6.85 6.58 1vkoA1 ASP 119 H -0.50 0.85 0.26 -0.55 8.40 8.46 1vkoA1 ASP 119 HA -0.10 0.14 0.86 -0.75 4.63 4.78 1vkoA1 ASP 119 HB2 -0.11 0.09 -0.04 -0.04 2.71 2.61 1vkoA1 ASP 119 HB3 -0.20 0.07 0.13 -0.04 2.70 2.65 1vkoA1 SER 120 H -0.00 0.23 0.13 -0.55 8.46 8.26 1vkoA1 SER 120 HA 0.08 0.09 0.33 -0.75 4.49 4.24 1vkoA1 SER 120 HB2 0.06 -0.01 0.16 -0.04 3.95 4.12 1vkoA1 SER 120 HB3 0.07 0.06 -0.03 -0.04 3.93 3.99 1vkoA1 ALA 121 H -0.03 0.07 -0.07 -0.55 8.40 7.82 1vkoA1 ALA 121 HA -0.01 0.08 0.35 -0.75 4.34 4.02 1vkoA1 ALA 121 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1vkoA1 THR 122 H -0.08 0.03 -0.22 -0.55 8.28 7.46 1vkoA1 THR 122 HA -0.03 0.13 0.46 -0.75 4.39 4.19 1vkoA1 THR 122 HB -0.04 0.03 0.06 -0.04 4.32 4.33 1vkoA1 THR 122 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 1vkoA1 GLN 123 H -0.12 0.13 -0.56 -0.55 8.47 7.38 1vkoA1 GLN 123 HA -0.04 -0.05 0.28 -0.75 4.36 3.80 1vkoA1 GLN 123 HB2 0.02 0.15 0.09 -0.04 2.15 2.36 1vkoA1 GLN 123 HB3 0.09 -0.10 0.16 -0.04 2.02 2.13 1vkoA1 GLN 123 HG2 0.07 -0.03 0.04 -0.04 2.40 2.44 1vkoA1 GLN 123 HG3 0.01 0.18 -0.22 -0.04 2.39 2.32 1vkoA1 GLN 123 HE21 0.02 -0.07 0.00 -0.04 6.97 6.88 1vkoA1 GLN 123 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1vkoA1 ASN 124 H -0.74 0.30 0.03 -0.55 8.53 7.58 1vkoA1 ASN 124 HA 0.02 0.12 0.79 -0.75 4.76 4.94 1vkoA1 ASN 124 HB2 -0.10 -0.06 -0.47 -0.04 2.88 2.20 1vkoA1 ASN 124 HB3 -0.07 -0.02 -0.24 -0.04 2.79 2.41 1vkoA1 ASN 124 HD21 0.04 -0.05 0.00 -0.04 7.03 6.99 1vkoA1 ASN 124 HD22 0.05 0.17 -0.05 -0.04 7.74 7.87 1vkoA1 GLN 125 H 0.20 0.16 0.13 -0.55 8.47 8.42 1vkoA1 GLN 125 HA 0.31 0.09 0.78 -0.75 4.36 4.78 1vkoA1 GLN 125 HB2 0.35 -0.00 0.10 -0.04 2.15 2.56 1vkoA1 GLN 125 HB3 0.31 0.04 -0.03 -0.04 2.02 2.30 1vkoA1 GLN 125 HG2 0.37 -0.03 0.03 -0.04 2.40 2.72 1vkoA1 GLN 125 HG3 0.27 0.02 0.00 -0.04 2.39 2.65 1vkoA1 GLN 125 HE21 0.49 -0.01 -0.05 -0.04 6.97 7.37 1vkoA1 GLN 125 HE22 0.29 0.01 -0.03 -0.04 7.69 7.91 1vkoA1 ILE 126 H 0.08 0.98 0.39 -0.55 8.25 9.16 1vkoA1 ILE 126 HA 0.07 0.13 0.73 -0.75 4.18 4.36 1vkoA1 ILE 126 HB -0.07 -0.05 0.04 -0.04 1.89 1.77 1vkoA1 ILE 126 HG12 -0.06 -0.02 -0.17 -0.04 1.49 1.20 1vkoA1 ILE 126 HG13 -0.07 -0.01 -0.20 -0.04 1.21 0.89 1vkoA1 ILE 126 HG23 -0.06 0.00 -0.23 -0.04 0.93 0.61 1vkoA1 ILE 126 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.68 1vkoA1 PHE 127 H 0.24 0.28 0.13 -0.55 8.34 8.43 1vkoA1 PHE 127 HA 0.12 0.41 1.01 -0.75 4.62 5.41 1vkoA1 PHE 127 HB2 0.04 0.00 0.04 -0.04 3.15 3.20 1vkoA1 PHE 127 HB3 0.06 -0.02 -0.13 -0.04 3.06 2.94 1vkoA1 PHE 127 HD2 0.06 0.04 -0.42 -0.04 7.28 6.92 1vkoA1 PHE 127 HE2 -0.08 -0.02 -0.14 -0.04 7.38 7.09 1vkoA1 PHE 127 HZ -0.42 -0.01 -0.09 -0.04 7.32 6.77 1vkoA1 VAL 128 H 0.13 0.48 0.25 -0.55 8.24 8.56 1vkoA1 VAL 128 HA 0.10 0.28 1.07 -0.75 4.13 4.83 1vkoA1 VAL 128 HB 0.05 0.10 0.01 -0.04 2.12 2.24 1vkoA1 VAL 128 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 1vkoA1 VAL 128 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 1vkoA1 PRO 129 HA 0.15 0.23 0.59 -0.51 4.44 4.89 1vkoA1 PRO 129 HB2 0.09 -0.09 0.02 -0.04 2.28 2.26 1vkoA1 PRO 129 HB3 0.11 0.12 0.06 -0.04 2.02 2.27 1vkoA1 PRO 129 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 1vkoA1 PRO 129 HG3 0.08 0.05 0.05 -0.04 2.03 2.18 1vkoA1 PRO 129 HD2 0.06 0.13 0.18 -0.04 3.68 4.01 1vkoA1 PRO 129 HD3 0.08 0.19 0.19 -0.04 3.65 4.07 1vkoA1 PHE 130 H 0.30 0.70 0.19 -0.55 8.34 8.97 1vkoA1 PHE 130 HA 0.04 0.01 0.41 -0.75 4.62 4.33 1vkoA1 PHE 130 HB2 0.08 -0.00 -0.00 -0.04 3.15 3.19 1vkoA1 PHE 130 HB3 0.05 0.18 0.06 -0.04 3.06 3.31 1vkoA1 PHE 130 HD2 -0.02 0.05 -0.18 -0.04 7.28 7.10 1vkoA1 PHE 130 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.05 1vkoA1 PHE 130 HZ -0.09 0.01 -0.09 -0.04 7.32 7.11 1vkoA1 LYS 131 H 0.18 0.10 -0.31 -0.55 8.42 7.84 1vkoA1 LYS 131 HA 0.07 0.13 0.24 -0.75 4.32 4.02 1vkoA1 LYS 131 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 1vkoA1 LYS 131 HB3 0.14 0.13 0.06 -0.04 1.79 2.08 1vkoA1 LYS 131 HG2 0.10 -0.12 -0.03 -0.04 1.46 1.37 1vkoA1 LYS 131 HG3 0.06 0.02 -0.17 -0.04 1.46 1.33 1vkoA1 LYS 131 HD2 0.06 -0.03 0.00 -0.04 1.69 1.68 1vkoA1 LYS 131 HD3 0.10 0.03 0.10 -0.04 1.68 1.86 1vkoA1 LYS 131 HE2 0.10 0.01 0.08 -0.04 2.99 3.13 1vkoA1 LYS 131 HE3 0.09 -0.02 0.02 -0.04 2.99 3.05 1vkoA1 ASP 132 H 0.04 0.30 -0.60 -0.55 8.40 7.58 1vkoA1 ASP 132 HA 0.02 0.12 0.58 -0.75 4.63 4.59 1vkoA1 ASP 132 HB2 0.04 0.14 -0.02 -0.04 2.71 2.83 1vkoA1 ASP 132 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 1vkoA1 ILE 133 H -0.11 0.36 -0.33 -0.55 8.25 7.62 1vkoA1 ILE 133 HA 0.11 0.04 0.40 -0.75 4.18 3.98 1vkoA1 ILE 133 HB -0.35 0.07 0.09 -0.04 1.89 1.66 1vkoA1 ILE 133 HG12 0.17 -0.04 -0.16 -0.04 1.49 1.42 1vkoA1 ILE 133 HG13 -0.02 0.07 -0.14 -0.04 1.21 1.08 1vkoA1 ILE 133 HG23 -0.26 -0.02 -0.33 -0.04 0.93 0.28 1vkoA1 ILE 133 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.55 1vkoA1 VAL 134 H -0.24 0.11 0.01 -0.55 8.24 7.57 1vkoA1 VAL 134 HA -0.09 0.24 0.59 -0.75 4.13 4.13 1vkoA1 VAL 134 HB -0.10 0.13 0.01 -0.04 2.12 2.12 1vkoA1 VAL 134 HG13 -0.18 0.00 -0.13 -0.04 0.97 0.62 1vkoA1 VAL 134 HG23 -0.17 -0.04 -0.08 -0.04 0.95 0.63 1vkoA1 PRO 135 HA -0.01 0.06 0.49 -0.51 4.44 4.46 1vkoA1 PRO 135 HB2 -0.01 0.20 0.13 -0.04 2.28 2.55 1vkoA1 PRO 135 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1vkoA1 PRO 135 HG2 -0.01 0.04 0.14 -0.04 2.03 2.15 1vkoA1 PRO 135 HG3 -0.01 -0.03 0.05 -0.04 2.03 2.00 1vkoA1 PRO 135 HD2 -0.04 0.10 0.16 -0.04 3.68 3.86 1vkoA1 PRO 135 HD3 -0.04 0.18 0.07 -0.04 3.65 3.82 1vkoA1 ILE 136 H 0.01 0.23 0.24 -0.55 8.25 8.18 1vkoA1 ILE 136 HA 0.01 0.15 0.71 -0.75 4.18 4.29 1vkoA1 ILE 136 HB 0.05 -0.11 0.05 -0.04 1.89 1.83 1vkoA1 ILE 136 HG12 0.05 0.14 0.06 -0.04 1.49 1.70 1vkoA1 ILE 136 HG13 0.05 0.08 -0.16 -0.04 1.21 1.13 1vkoA1 ILE 136 HG23 0.04 0.04 -0.24 -0.04 0.93 0.72 1vkoA1 ILE 136 HD13 0.22 -0.04 -0.11 -0.04 0.88 0.92 1vkoA1 LEU 137 H 0.01 0.09 0.06 -0.55 8.37 7.98 1vkoA1 LEU 137 HA -0.01 0.08 0.46 -0.75 4.35 4.12 1vkoA1 LEU 137 HB2 -0.01 -0.09 -0.06 -0.04 1.64 1.43 1vkoA1 LEU 137 HB3 -0.03 0.08 -0.05 -0.04 1.64 1.60 1vkoA1 LEU 137 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 1vkoA1 LEU 137 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 1vkoA1 LEU 137 HD23 -0.00 0.07 -0.06 -0.04 0.89 0.86 1vkoA1 SER 138 H -0.04 0.15 0.19 -0.55 8.46 8.21 1vkoA1 SER 138 HA -0.11 0.23 0.73 -0.75 4.49 4.59 1vkoA1 SER 138 HB2 -0.03 0.13 0.11 -0.04 3.95 4.12 1vkoA1 SER 138 HB3 -0.04 0.03 0.13 -0.04 3.93 4.01 1vkoA1 PRO 139 HA -0.30 0.10 0.31 -0.51 4.44 4.04 1vkoA1 PRO 139 HB2 -0.91 0.06 -0.05 -0.04 2.28 1.34 1vkoA1 PRO 139 HB3 -1.24 0.02 0.06 -0.04 2.02 0.82 1vkoA1 PRO 139 HG2 -1.45 0.03 0.03 -0.04 2.03 0.59 1vkoA1 PRO 139 HG3 -0.50 0.03 -0.01 -0.04 2.03 1.51 1vkoA1 PRO 139 HD2 -0.71 0.12 0.13 -0.04 3.68 3.18 1vkoA1 PRO 139 HD3 -0.36 0.20 0.15 -0.04 3.65 3.60 1vkoA1 ASN 140 H -0.12 0.05 -0.49 -0.55 8.53 7.42 1vkoA1 ASN 140 HA -0.06 0.12 0.52 -0.75 4.76 4.58 1vkoA1 ASN 140 HB2 -0.02 -0.01 -0.02 -0.04 2.88 2.79 1vkoA1 ASN 140 HB3 -0.03 0.05 0.06 -0.04 2.79 2.83 1vkoA1 ASN 140 HD21 0.12 0.02 -0.10 -0.04 7.03 7.03 1vkoA1 ASN 140 HD22 0.04 0.02 -0.04 -0.04 7.74 7.73 1vkoA1 ASP 141 H -0.09 0.58 -0.29 -0.55 8.40 8.05 1vkoA1 ASP 141 HA -0.04 0.12 0.41 -0.75 4.63 4.36 1vkoA1 ASP 141 HB2 -0.04 0.07 0.06 -0.04 2.71 2.76 1vkoA1 ASP 141 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 1vkoA1 LEU 142 H -0.09 0.24 -0.45 -0.55 8.37 7.51 1vkoA1 LEU 142 HA -0.03 0.23 0.75 -0.75 4.35 4.54 1vkoA1 LEU 142 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 1vkoA1 LEU 142 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.45 1vkoA1 LEU 142 HG -0.09 -0.03 -0.09 -0.04 1.64 1.39 1vkoA1 LEU 142 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1vkoA1 LEU 142 HD23 0.01 0.01 -0.18 -0.04 0.89 0.68 1vkoA1 ILE 143 H -0.03 0.61 0.38 -0.55 8.25 8.66 1vkoA1 ILE 143 HA -0.07 0.14 0.85 -0.75 4.18 4.34 1vkoA1 ILE 143 HB -0.16 0.01 0.17 -0.04 1.89 1.87 1vkoA1 ILE 143 HG12 -0.26 -0.01 -0.02 -0.04 1.49 1.16 1vkoA1 ILE 143 HG13 -0.10 0.04 -0.08 -0.04 1.21 1.02 1vkoA1 ILE 143 HG23 -0.48 -0.02 -0.19 -0.04 0.93 0.20 1vkoA1 ILE 143 HD13 -0.08 0.04 -0.04 -0.04 0.88 0.76 1vkoA1 ILE 144 H -0.02 0.21 0.14 -0.55 8.25 8.03 1vkoA1 ILE 144 HA 0.05 0.37 1.21 -0.75 4.18 5.05 1vkoA1 ILE 144 HB -0.06 -0.02 0.09 -0.04 1.89 1.86 1vkoA1 ILE 144 HG12 0.02 0.02 -0.25 -0.04 1.49 1.23 1vkoA1 ILE 144 HG13 -0.03 0.06 -0.47 -0.04 1.21 0.73 1vkoA1 ILE 144 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1vkoA1 ILE 144 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.69 1vkoA1 SER 145 H -0.31 0.38 0.29 -0.55 8.46 8.27 1vkoA1 SER 145 HA -0.15 0.18 0.63 -0.75 4.49 4.39 1vkoA1 SER 145 HB2 -0.07 0.08 -0.00 -0.04 3.95 3.92 1vkoA1 SER 145 HB3 -0.95 -0.00 0.07 -0.04 3.93 3.00 1vkoA1 GLY 146 H -0.50 0.31 0.26 -0.55 8.43 7.95 1vkoA1 GLY 146 HA2 -1.25 0.02 0.20 -0.51 4.01 2.47 1vkoA1 GLY 146 HA3 -0.36 0.20 0.96 -0.51 4.01 4.30 1vkoA1 TRP 147 H 0.16 0.49 0.40 -0.55 7.97 8.47 1vkoA1 TRP 147 HA -0.02 0.34 1.04 -0.75 4.62 5.23 1vkoA1 TRP 147 HB2 -0.07 -0.21 0.03 -0.04 3.23 2.94 1vkoA1 TRP 147 HB3 0.05 0.11 -0.22 -0.04 3.23 3.13 1vkoA1 TRP 147 HD1 0.11 0.33 -0.20 -0.04 7.22 7.42 1vkoA1 TRP 147 HE1 0.14 0.05 -0.06 -0.04 10.20 10.29 1vkoA1 TRP 147 HE3 -0.14 -0.04 -0.20 -0.04 7.59 7.17 1vkoA1 TRP 147 HZ2 0.12 0.09 -0.12 -0.04 7.44 7.48 1vkoA1 TRP 147 HZ3 0.04 0.03 -0.27 -0.04 7.13 6.90 1vkoA1 TRP 147 HH2 0.14 0.08 -0.14 -0.04 7.19 7.23 1vkoA1 ASP 148 H 0.14 0.99 0.15 -0.55 8.40 9.13 1vkoA1 ASP 148 HA -0.02 -0.13 0.63 -0.75 4.63 4.35 1vkoA1 ASP 148 HB2 -0.02 -0.08 -0.23 -0.04 2.71 2.34 1vkoA1 ASP 148 HB3 -0.01 0.48 0.07 -0.04 2.70 3.20 1vkoA1 ILE 149 H -0.06 0.03 0.11 -0.55 8.25 7.79 1vkoA1 ILE 149 HA -0.04 0.32 0.49 -0.75 4.18 4.19 1vkoA1 ILE 149 HB -0.25 -0.01 0.01 -0.04 1.89 1.60 1vkoA1 ILE 149 HG12 -0.11 -0.12 0.05 -0.04 1.49 1.27 1vkoA1 ILE 149 HG13 -0.14 0.11 -0.29 -0.04 1.21 0.85 1vkoA1 ILE 149 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1vkoA1 ILE 149 HD13 -0.23 0.01 -0.08 -0.04 0.88 0.54 1vkoA1 SER 150 H -0.05 -0.06 -0.36 -0.55 8.46 7.45 1vkoA1 SER 150 HA -0.04 0.19 0.99 -0.75 4.49 4.88 1vkoA1 SER 150 HB2 -0.05 0.03 0.03 -0.04 3.95 3.91 1vkoA1 SER 150 HB3 -0.04 -0.06 0.05 -0.04 3.93 3.84 1vkoA1 ASP 151 H -0.01 0.13 0.07 -0.55 8.40 8.04 1vkoA1 ASP 151 HA 0.01 0.30 0.41 -0.75 4.63 4.60 1vkoA1 ASP 151 HB2 0.02 0.06 0.08 -0.04 2.71 2.82 1vkoA1 ASP 151 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 1vkoA1 SER 152 H -0.01 -0.07 -0.30 -0.55 8.46 7.53 1vkoA1 SER 152 HA 0.01 -0.03 0.41 -0.75 4.49 4.12 1vkoA1 SER 152 HB2 -0.01 -0.00 -0.05 -0.04 3.95 3.84 1vkoA1 SER 152 HB3 -0.01 -0.01 -0.08 -0.04 3.93 3.78 1vkoA1 ASN 153 H 0.03 -0.01 0.24 -0.55 8.53 8.24 1vkoA1 ASN 153 HA 0.03 0.39 0.79 -0.75 4.76 5.22 1vkoA1 ASN 153 HB2 0.06 0.35 0.17 -0.04 2.88 3.42 1vkoA1 ASN 153 HB3 0.04 0.04 0.13 -0.04 2.79 2.97 1vkoA1 ASN 153 HD21 0.10 -0.06 0.08 -0.04 7.03 7.10 1vkoA1 ASN 153 HD22 0.05 0.11 0.11 -0.04 7.74 7.97 1vkoA1 LEU 154 H 0.07 0.77 0.33 -0.55 8.37 8.99 1vkoA1 LEU 154 HA 0.05 -0.02 0.13 -0.75 4.35 3.76 1vkoA1 LEU 154 HB2 0.12 0.31 0.22 -0.04 1.64 2.25 1vkoA1 LEU 154 HB3 0.12 -0.08 0.12 -0.04 1.64 1.76 1vkoA1 LEU 154 HG 0.06 0.11 0.03 -0.04 1.64 1.80 1vkoA1 LEU 154 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 1vkoA1 LEU 154 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.68 1vkoA1 TYR 155 H 0.17 0.17 -0.58 -0.55 8.29 7.50 1vkoA1 TYR 155 HA 0.03 0.15 0.73 -0.75 4.56 4.72 1vkoA1 TYR 155 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 1vkoA1 TYR 155 HB3 -0.00 0.01 0.08 -0.04 2.98 3.03 1vkoA1 TYR 155 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 1vkoA1 TYR 155 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 1vkoA1 GLU 156 H 0.04 0.22 0.03 -0.55 8.60 8.34 1vkoA1 GLU 156 HA -0.26 0.04 0.43 -0.75 4.29 3.74 1vkoA1 GLU 156 HB2 -0.02 0.12 0.08 -0.04 2.09 2.23 1vkoA1 GLU 156 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.91 1vkoA1 GLU 156 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1vkoA1 GLU 156 HG3 0.06 -0.01 0.11 -0.04 2.34 2.46 1vkoA1 ALA 157 H -0.01 0.62 -0.27 -0.55 8.40 8.19 1vkoA1 ALA 157 HA -0.03 0.02 0.46 -0.75 4.34 4.04 1vkoA1 ALA 157 HB3 0.01 0.07 -0.11 -0.04 1.41 1.34 1vkoA1 MET 158 H -0.03 0.38 -0.45 -0.55 8.47 7.82 1vkoA1 MET 158 HA 0.03 -0.00 0.60 -0.75 4.52 4.39 1vkoA1 MET 158 HB2 -0.02 0.24 0.19 -0.04 2.15 2.51 1vkoA1 MET 158 HB3 0.10 -0.10 -0.02 -0.04 2.03 1.97 1vkoA1 MET 158 HG2 0.27 -0.10 0.02 -0.04 2.63 2.77 1vkoA1 MET 158 HG3 0.13 0.47 0.20 -0.04 2.56 3.31 1vkoA1 MET 158 HE3 -0.09 0.01 0.02 -0.04 2.10 1.99 1vkoA1 GLY 159 H -0.18 0.41 -0.10 -0.55 8.43 8.01 1vkoA1 GLY 159 HA2 -0.10 0.04 0.44 -0.51 4.01 3.88 1vkoA1 GLY 159 HA3 -0.16 0.06 0.27 -0.51 4.01 3.66 1vkoA1 ARG 160 H -0.08 0.44 -0.28 -0.55 8.46 7.99 1vkoA1 ARG 160 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1vkoA1 ARG 160 HB2 -0.05 0.16 0.14 -0.04 1.90 2.12 1vkoA1 ARG 160 HB3 -0.04 0.15 0.07 -0.04 1.80 1.94 1vkoA1 ARG 160 HG2 -0.03 -0.11 -0.10 -0.04 1.67 1.39 1vkoA1 ARG 160 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 1vkoA1 ARG 160 HD2 -0.03 -0.09 -0.03 -0.04 3.22 3.03 1vkoA1 ARG 160 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1vkoA1 ALA 161 H -0.05 0.28 -0.41 -0.55 8.40 7.66 1vkoA1 ALA 161 HA -0.05 -0.10 0.18 -0.75 4.34 3.61 1vkoA1 ALA 161 HB3 -0.08 0.00 0.12 -0.04 1.41 1.41 1vkoA1 LYS 162 H -0.07 0.55 -0.11 -0.55 8.42 8.24 1vkoA1 LYS 162 HA -0.06 0.10 0.25 -0.75 4.32 3.85 1vkoA1 LYS 162 HB2 -0.07 0.08 0.18 -0.04 1.87 2.02 1vkoA1 LYS 162 HB3 -0.07 -0.06 0.19 -0.04 1.79 1.81 1vkoA1 LYS 162 HG2 -0.05 0.10 -0.05 -0.04 1.46 1.41 1vkoA1 LYS 162 HG3 -0.05 0.21 -0.40 -0.04 1.46 1.18 1vkoA1 LYS 162 HD2 -0.06 -0.06 0.01 -0.04 1.69 1.54 1vkoA1 LYS 162 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.58 1vkoA1 LYS 162 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1vkoA1 LYS 162 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 1vkoA1 VAL 163 H -0.16 0.05 -0.09 -0.55 8.24 7.49 1vkoA1 VAL 163 HA -0.18 0.14 0.76 -0.75 4.13 4.10 1vkoA1 VAL 163 HB -0.61 0.00 0.06 -0.04 2.12 1.52 1vkoA1 VAL 163 HG13 -0.41 -0.01 -0.15 -0.04 0.97 0.36 1vkoA1 VAL 163 HG23 -0.20 -0.02 -0.16 -0.04 0.95 0.53 1vkoA1 PHE 164 H -0.24 0.05 0.05 -0.55 8.34 7.64 1vkoA1 PHE 164 HA -0.27 0.08 0.52 -0.75 4.62 4.19 1vkoA1 PHE 164 HB2 -0.16 -0.01 -0.05 -0.04 3.15 2.89 1vkoA1 PHE 164 HB3 -0.32 0.01 -0.10 -0.04 3.06 2.62 1vkoA1 PHE 164 HD2 -0.22 -0.00 -0.04 -0.04 7.28 6.97 1vkoA1 PHE 164 HE2 -0.06 0.07 -0.04 -0.04 7.38 7.30 1vkoA1 PHE 164 HZ -0.02 0.12 0.07 -0.04 7.32 7.45 1vkoA1 GLU 165 H -0.26 0.08 0.09 -0.55 8.60 7.96 1vkoA1 GLU 165 HA -0.06 0.17 0.36 -0.75 4.29 4.00 1vkoA1 GLU 165 HB2 -0.37 -0.09 0.06 -0.04 2.09 1.65 1vkoA1 GLU 165 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1vkoA1 GLU 165 HG2 -0.08 0.02 0.05 -0.04 2.34 2.29 1vkoA1 GLU 165 HG3 0.13 0.03 0.02 -0.04 2.34 2.49 1vkoA1 PRO 166 HA -0.01 0.10 0.28 -0.51 4.44 4.31 1vkoA1 PRO 166 HB2 0.01 -0.02 0.17 -0.04 2.28 2.39 1vkoA1 PRO 166 HB3 0.00 0.07 0.10 -0.04 2.02 2.16 1vkoA1 PRO 166 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 1vkoA1 PRO 166 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1vkoA1 PRO 166 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1vkoA1 PRO 166 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 1vkoA1 GLU 167 H 0.00 0.15 -0.10 -0.55 8.60 8.11 1vkoA1 GLU 167 HA 0.02 0.05 0.22 -0.75 4.29 3.82 1vkoA1 GLU 167 HB2 0.06 0.02 0.14 -0.04 2.09 2.27 1vkoA1 GLU 167 HB3 0.11 0.00 0.06 -0.04 1.99 2.12 1vkoA1 GLU 167 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 1vkoA1 GLU 167 HG3 0.05 0.02 0.08 -0.04 2.34 2.44 1vkoA1 LEU 168 H -0.16 0.15 -0.34 -0.55 8.37 7.46 1vkoA1 LEU 168 HA -0.10 0.09 0.43 -0.75 4.35 4.02 1vkoA1 LEU 168 HB2 -0.70 -0.01 -0.03 -0.04 1.64 0.85 1vkoA1 LEU 168 HB3 -0.52 0.02 -0.01 -0.04 1.64 1.09 1vkoA1 LEU 168 HG -0.74 0.00 -0.17 -0.04 1.64 0.69 1vkoA1 LEU 168 HD13 -0.19 0.01 -0.04 -0.04 0.93 0.67 1vkoA1 LEU 168 HD23 -1.05 -0.01 -0.09 -0.04 0.89 -0.31 1vkoA1 GLN 169 H -0.07 0.57 -0.13 -0.55 8.47 8.30 1vkoA1 GLN 169 HA -0.04 0.03 0.52 -0.75 4.36 4.12 1vkoA1 GLN 169 HB2 0.04 0.13 0.10 -0.04 2.15 2.37 1vkoA1 GLN 169 HB3 0.10 -0.05 -0.02 -0.04 2.02 2.00 1vkoA1 GLN 169 HG2 0.12 -0.09 -0.08 -0.04 2.40 2.32 1vkoA1 GLN 169 HG3 0.05 0.12 -0.23 -0.04 2.39 2.29 1vkoA1 GLN 169 HE21 -0.03 -0.04 -0.09 -0.04 6.97 6.77 1vkoA1 GLN 169 HE22 0.02 0.50 -0.11 -0.04 7.69 8.06 1vkoA1 GLU 170 H 0.02 0.40 -0.12 -0.55 8.60 8.35 1vkoA1 GLU 170 HA 0.03 0.03 0.52 -0.75 4.29 4.12 1vkoA1 GLU 170 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 1vkoA1 GLU 170 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 1vkoA1 GLU 170 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1vkoA1 GLU 170 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1vkoA1 LYS 171 H -0.01 0.44 0.00 -0.55 8.42 8.30 1vkoA1 LYS 171 HA -0.01 0.04 0.49 -0.75 4.32 4.09 1vkoA1 LYS 171 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1vkoA1 LYS 171 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 1vkoA1 LYS 171 HG2 0.03 -0.00 0.08 -0.04 1.46 1.52 1vkoA1 LYS 171 HG3 0.03 -0.01 0.09 -0.04 1.46 1.52 1vkoA1 LYS 171 HD2 0.11 -0.03 0.02 -0.04 1.69 1.75 1vkoA1 LYS 171 HD3 0.09 -0.03 0.07 -0.04 1.68 1.76 1vkoA1 LYS 171 HE2 0.06 -0.02 0.05 -0.04 2.99 3.04 1vkoA1 LYS 171 HE3 0.08 -0.10 0.05 -0.04 2.99 2.98 1vkoA1 LEU 172 H -0.05 0.35 -0.38 -0.55 8.37 7.74 1vkoA1 LEU 172 HA 0.07 0.11 0.58 -0.75 4.35 4.36 1vkoA1 LEU 172 HB2 -0.10 0.08 0.18 -0.04 1.64 1.75 1vkoA1 LEU 172 HB3 -0.02 -0.11 0.14 -0.04 1.64 1.61 1vkoA1 LEU 172 HG -0.22 0.01 0.01 -0.04 1.64 1.40 1vkoA1 LEU 172 HD13 -0.57 -0.03 -0.02 -0.04 0.93 0.27 1vkoA1 LEU 172 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.76 1vkoA1 ARG 173 H -0.05 0.38 -0.44 -0.55 8.46 7.80 1vkoA1 ARG 173 HA -0.13 -0.12 0.35 -0.75 4.34 3.68 1vkoA1 ARG 173 HB2 -0.50 -0.02 0.16 -0.04 1.90 1.49 1vkoA1 ARG 173 HB3 -0.23 0.31 0.22 -0.04 1.80 2.06 1vkoA1 ARG 173 HG2 -0.35 0.05 -0.15 -0.04 1.67 1.18 1vkoA1 ARG 173 HG3 -0.68 -0.14 -0.04 -0.04 1.67 0.76 1vkoA1 ARG 173 HD2 -0.83 -0.02 0.01 -0.04 3.22 2.33 1vkoA1 ARG 173 HD3 -0.33 0.02 -0.00 -0.04 3.22 2.88 1vkoA1 PRO 174 HA -0.27 0.04 0.43 -0.51 4.44 4.12 1vkoA1 PRO 174 HB2 -0.60 0.05 0.05 -0.04 2.28 1.74 1vkoA1 PRO 174 HB3 -0.31 -0.02 0.11 -0.04 2.02 1.75 1vkoA1 PRO 174 HG2 -0.76 0.09 -0.03 -0.04 2.03 1.29 1vkoA1 PRO 174 HG3 -0.32 0.02 0.05 -0.04 2.03 1.74 1vkoA1 PRO 174 HD2 -0.09 0.26 -0.26 -0.04 3.68 3.54 1vkoA1 PRO 174 HD3 -0.20 0.09 0.11 -0.04 3.65 3.61 1vkoA1 PHE 175 H -0.08 0.33 -0.52 -0.55 8.34 7.52 1vkoA1 PHE 175 HA -0.37 0.19 0.88 -0.75 4.62 4.57 1vkoA1 PHE 175 HB2 -0.60 0.07 0.11 -0.04 3.15 2.69 1vkoA1 PHE 175 HB3 -1.80 -0.01 0.05 -0.04 3.06 1.25 1vkoA1 PHE 175 HD2 -0.48 0.02 0.01 -0.04 7.28 6.79 1vkoA1 PHE 175 HE2 -0.40 0.05 -0.00 -0.04 7.38 6.99 1vkoA1 PHE 175 HZ -1.00 -0.01 -0.02 -0.04 7.32 6.25 1vkoA1 MET 176 H 0.03 0.39 0.15 -0.55 8.47 8.48 1vkoA1 MET 176 HA 0.19 0.14 0.45 -0.75 4.52 4.54 1vkoA1 MET 176 HB2 0.15 -0.00 -0.06 -0.04 2.15 2.20 1vkoA1 MET 176 HB3 0.16 -0.12 -0.37 -0.04 2.03 1.65 1vkoA1 MET 176 HG2 0.15 0.10 0.04 -0.04 2.63 2.88 1vkoA1 MET 176 HG3 0.13 -0.04 -0.03 -0.04 2.56 2.57 1vkoA1 MET 176 HE3 0.17 0.03 0.09 -0.04 2.10 2.35 1vkoA1 GLU 177 H -0.02 0.62 0.13 -0.55 8.60 8.79 1vkoA1 GLU 177 HA 0.11 -0.27 0.37 -0.75 4.29 3.75 1vkoA1 GLU 177 HB2 -0.17 -0.03 0.15 -0.04 2.09 2.00 1vkoA1 GLU 177 HB3 -0.12 0.14 0.06 -0.04 1.99 2.03 1vkoA1 GLU 177 HG2 -0.01 0.06 -0.16 -0.04 2.34 2.18 1vkoA1 GLU 177 HG3 0.09 -0.16 0.05 -0.04 2.34 2.28 1vkoA1 PRO 178 HA -0.00 0.02 0.43 -0.51 4.44 4.38 1vkoA1 PRO 178 HB2 0.01 0.10 -0.12 -0.04 2.28 2.23 1vkoA1 PRO 178 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 1vkoA1 PRO 178 HG2 -0.09 0.19 -0.01 -0.04 2.03 2.08 1vkoA1 PRO 178 HG3 -0.07 -0.05 0.01 -0.04 2.03 1.88 1vkoA1 PRO 178 HD2 -0.04 0.18 -0.72 -0.04 3.68 3.06 1vkoA1 PRO 178 HD3 -0.10 0.05 -0.08 -0.04 3.65 3.48 1vkoA1 ILE 179 H 0.06 0.39 -0.59 -0.55 8.25 7.56 1vkoA1 ILE 179 HA 0.05 0.11 0.64 -0.75 4.18 4.23 1vkoA1 ILE 179 HB 0.09 -0.09 0.21 -0.04 1.89 2.06 1vkoA1 ILE 179 HG12 0.13 0.01 -0.04 -0.04 1.49 1.55 1vkoA1 ILE 179 HG13 0.12 0.05 0.02 -0.04 1.21 1.36 1vkoA1 ILE 179 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1vkoA1 ILE 179 HD13 0.30 -0.02 0.05 -0.04 0.88 1.17 1vkoA1 VAL 180 H 0.03 0.29 0.21 -0.55 8.24 8.21 1vkoA1 VAL 180 HA 0.02 0.17 0.84 -0.75 4.13 4.41 1vkoA1 VAL 180 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 1vkoA1 VAL 180 HG13 0.02 0.12 -0.07 -0.04 0.97 0.99 1vkoA1 VAL 180 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 1vkoA1 PRO 181 HA -0.07 0.03 0.37 -0.51 4.44 4.27 1vkoA1 PRO 181 HB2 0.01 0.10 -0.04 -0.04 2.28 2.31 1vkoA1 PRO 181 HB3 -0.03 -0.17 -0.21 -0.04 2.02 1.57 1vkoA1 PRO 181 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.88 1vkoA1 PRO 181 HG3 -0.02 -0.02 -0.19 -0.04 2.03 1.76 1vkoA1 PRO 181 HD2 0.01 0.20 0.03 -0.04 3.68 3.88 1vkoA1 PRO 181 HD3 0.01 0.18 0.11 -0.04 3.65 3.91 1vkoA1 LEU 182 H -0.13 0.34 0.37 -0.55 8.37 8.40 1vkoA1 LEU 182 HA 0.07 0.12 0.57 -0.75 4.35 4.36 1vkoA1 LEU 182 HB2 -0.07 -0.11 0.05 -0.04 1.64 1.48 1vkoA1 LEU 182 HB3 0.21 0.04 0.14 -0.04 1.64 1.99 1vkoA1 LEU 182 HG -0.25 0.03 0.23 -0.04 1.64 1.61 1vkoA1 LEU 182 HD13 -0.35 -0.02 0.02 -0.04 0.93 0.54 1vkoA1 LEU 182 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 1vkoA1 PRO 183 HA 0.10 0.32 0.59 -0.51 4.44 4.94 1vkoA1 PRO 183 HB2 0.04 -0.06 -0.35 -0.04 2.28 1.86 1vkoA1 PRO 183 HB3 0.06 -0.03 -0.26 -0.04 2.02 1.75 1vkoA1 PRO 183 HG2 0.16 -0.02 -0.02 -0.04 2.03 2.12 1vkoA1 PRO 183 HG3 0.10 0.05 -0.02 -0.04 2.03 2.12 1vkoA1 PRO 183 HD2 0.19 0.06 0.22 -0.04 3.68 4.10 1vkoA1 PRO 183 HD3 0.10 0.21 0.14 -0.04 3.65 4.06 1vkoA1 SER 184 H 0.05 0.52 0.20 -0.55 8.46 8.68 1vkoA1 SER 184 HA 0.03 0.25 0.89 -0.75 4.49 4.90 1vkoA1 SER 184 HB2 0.13 -0.06 -0.28 -0.04 3.95 3.70 1vkoA1 SER 184 HB3 0.04 0.05 -0.16 -0.04 3.93 3.82 1vkoA1 ILE 185 H -0.05 0.10 0.12 -0.55 8.25 7.86 1vkoA1 ILE 185 HA -0.38 0.18 0.57 -0.75 4.18 3.80 1vkoA1 ILE 185 HB -0.20 -0.10 0.13 -0.04 1.89 1.68 1vkoA1 ILE 185 HG12 -0.52 0.10 -0.03 -0.04 1.49 1.00 1vkoA1 ILE 185 HG13 -0.51 -0.04 0.02 -0.04 1.21 0.64 1vkoA1 ILE 185 HG23 -0.89 0.01 -0.11 -0.04 0.93 -0.10 1vkoA1 ILE 185 HD13 -0.65 0.02 -0.05 -0.04 0.88 0.16 1vkoA1 TYR 186 H -0.06 0.36 0.11 -0.55 8.29 8.14 1vkoA1 TYR 186 HA -0.05 0.05 0.71 -0.75 4.56 4.52 1vkoA1 TYR 186 HB2 -0.01 0.00 -0.14 -0.04 3.06 2.87 1vkoA1 TYR 186 HB3 0.01 0.09 0.11 -0.04 2.98 3.15 1vkoA1 TYR 186 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 1vkoA1 TYR 186 HE2 0.06 0.02 -0.09 -0.04 6.85 6.80 1vkoA1 TYR 187 H 0.03 0.13 -0.05 -0.55 8.29 7.85 1vkoA1 TYR 187 HA -0.14 0.33 0.96 -0.75 4.56 4.96 1vkoA1 TYR 187 HB2 0.18 -0.11 0.18 -0.04 3.06 3.28 1vkoA1 TYR 187 HB3 0.17 0.05 0.08 -0.04 2.98 3.24 1vkoA1 TYR 187 HD2 -0.12 0.14 -0.11 -0.04 7.15 7.02 1vkoA1 TYR 187 HE2 -0.02 0.10 -0.14 -0.04 6.85 6.75 1vkoA1 PRO 188 HA -0.22 0.03 0.10 -0.51 4.44 3.84 1vkoA1 PRO 188 HB2 -0.08 0.03 0.05 -0.04 2.28 2.24 1vkoA1 PRO 188 HB3 -0.06 0.04 0.05 -0.04 2.02 2.00 1vkoA1 PRO 188 HG2 -0.16 0.08 0.06 -0.04 2.03 1.97 1vkoA1 PRO 188 HG3 -0.69 0.08 0.02 -0.04 2.03 1.40 1vkoA1 PRO 188 HD2 -0.12 0.11 0.14 -0.04 3.68 3.77 1vkoA1 PRO 188 HD3 -0.43 0.39 0.06 -0.04 3.65 3.63 1vkoA1 ASP 189 H 0.01 0.10 -0.34 -0.55 8.40 7.62 1vkoA1 ASP 189 HA -0.04 0.07 0.38 -0.75 4.63 4.29 1vkoA1 ASP 189 HB2 -0.22 0.02 0.03 -0.04 2.71 2.50 1vkoA1 ASP 189 HB3 -0.07 0.01 0.08 -0.04 2.70 2.67 1vkoA1 PHE 190 H 0.28 0.63 -0.17 -0.55 8.34 8.53 1vkoA1 PHE 190 HA 0.06 0.19 0.90 -0.75 4.62 5.01 1vkoA1 PHE 190 HB2 0.11 0.04 0.11 -0.04 3.15 3.37 1vkoA1 PHE 190 HB3 0.06 -0.10 0.16 -0.04 3.06 3.14 1vkoA1 PHE 190 HD2 0.09 0.04 -0.04 -0.04 7.28 7.33 1vkoA1 PHE 190 HE2 0.02 0.05 -0.11 -0.04 7.38 7.31 1vkoA1 PHE 190 HZ 0.02 0.04 -0.08 -0.04 7.32 7.26 1vkoA1 ILE 191 H 0.16 0.45 -0.06 -0.55 8.25 8.25 1vkoA1 ILE 191 HA 0.14 0.20 0.81 -0.75 4.18 4.57 1vkoA1 ILE 191 HB 0.15 -0.08 0.11 -0.04 1.89 2.03 1vkoA1 ILE 191 HG12 0.23 0.09 -0.12 -0.04 1.49 1.65 1vkoA1 ILE 191 HG13 0.16 0.11 -0.23 -0.04 1.21 1.20 1vkoA1 ILE 191 HG23 0.25 -0.01 -0.29 -0.04 0.93 0.84 1vkoA1 ILE 191 HD13 0.24 -0.02 -0.10 -0.04 0.88 0.95 1vkoA1 ALA 192 H 0.09 0.17 0.13 -0.55 8.40 8.24 1vkoA1 ALA 192 HA 0.05 0.01 0.54 -0.75 4.34 4.18 1vkoA1 ALA 192 HB3 0.03 0.08 0.25 -0.04 1.41 1.73 1vkoA1 SER 193 H 0.04 0.16 0.24 -0.55 8.46 8.36 1vkoA1 SER 193 HA 0.08 0.12 0.34 -0.75 4.49 4.27 1vkoA1 SER 193 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 1vkoA1 SER 193 HB3 0.03 0.05 0.18 -0.04 3.93 4.14 1vkoA1 ASN 194 H 0.03 0.00 -0.73 -0.55 8.53 7.29 1vkoA1 ASN 194 HA 0.03 0.13 0.51 -0.75 4.76 4.67 1vkoA1 ASN 194 HB2 0.00 0.02 0.13 -0.04 2.88 3.00 1vkoA1 ASN 194 HB3 0.01 -0.00 0.04 -0.04 2.79 2.79 1vkoA1 ASN 194 HD21 -0.06 0.53 0.18 -0.04 7.03 7.64 1vkoA1 ASN 194 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 1vkoA1 GLN 195 H 0.06 0.44 -0.44 -0.55 8.47 7.99 1vkoA1 GLN 195 HA 0.00 0.13 0.56 -0.75 4.36 4.30 1vkoA1 GLN 195 HB2 0.10 0.08 -0.04 -0.04 2.15 2.25 1vkoA1 GLN 195 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 1vkoA1 GLN 195 HG2 0.04 0.07 -0.02 -0.04 2.40 2.45 1vkoA1 GLN 195 HG3 0.06 -0.08 0.00 -0.04 2.39 2.33 1vkoA1 GLN 195 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.81 1vkoA1 GLN 195 HE22 -0.02 -0.01 -0.19 -0.04 7.69 7.43 1vkoA1 GLY 196 H 0.06 0.29 -0.25 -0.55 8.43 8.00 1vkoA1 GLY 196 HA2 0.15 0.06 0.30 -0.51 4.01 4.00 1vkoA1 GLY 196 HA3 0.10 0.09 0.30 -0.51 4.01 3.98 1vkoA1 ASP 197 H 0.02 0.12 -0.05 -0.55 8.40 7.95 1vkoA1 ASP 197 HA 0.01 0.09 0.42 -0.75 4.63 4.39 1vkoA1 ASP 197 HB2 0.01 0.00 0.03 -0.04 2.71 2.70 1vkoA1 ASP 197 HB3 -0.00 0.04 -0.15 -0.04 2.70 2.54 1vkoA1 ARG 198 H -0.04 0.18 -0.60 -0.55 8.46 7.44 1vkoA1 ARG 198 HA -0.04 0.09 0.37 -0.75 4.34 4.01 1vkoA1 ARG 198 HB2 -0.04 -0.03 -0.01 -0.04 1.90 1.78 1vkoA1 ARG 198 HB3 -0.07 0.15 0.02 -0.04 1.80 1.85 1vkoA1 ARG 198 HG2 -0.07 -0.04 -0.09 -0.04 1.67 1.43 1vkoA1 ARG 198 HG3 -0.04 0.01 0.02 -0.04 1.67 1.61 1vkoA1 ARG 198 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 1vkoA1 ARG 198 HD3 -0.06 -0.10 -0.07 -0.04 3.22 2.95 1vkoA1 ALA 199 H -0.13 0.45 -0.31 -0.55 8.40 7.86 1vkoA1 ALA 199 HA -0.20 0.09 0.32 -0.75 4.34 3.80 1vkoA1 ALA 199 HB3 -0.62 0.01 0.09 -0.04 1.41 0.85 1vkoA1 ASN 200 H -0.07 0.41 0.43 -0.55 8.53 8.76 1vkoA1 ASN 200 HA -0.01 0.17 0.88 -0.75 4.76 5.05 1vkoA1 ASN 200 HB2 -0.00 -0.01 0.17 -0.04 2.88 3.00 1vkoA1 ASN 200 HB3 -0.02 0.06 -0.14 -0.04 2.79 2.65 1vkoA1 ASN 200 HD21 -0.00 -0.08 0.01 -0.04 7.03 6.92 1vkoA1 ASN 200 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 1vkoA1 ASN 201 H -0.04 0.33 0.05 -0.55 8.53 8.32 1vkoA1 ASN 201 HA 0.02 0.17 0.73 -0.75 4.76 4.92 1vkoA1 ASN 201 HB2 -0.00 -0.19 -0.39 -0.04 2.88 2.26 1vkoA1 ASN 201 HB3 0.00 0.00 -0.09 -0.04 2.79 2.67 1vkoA1 ASN 201 HD21 0.05 0.34 -0.40 -0.04 7.03 6.97 1vkoA1 ASN 201 HD22 0.04 0.29 -0.22 -0.04 7.74 7.80 1vkoA1 VAL 202 H 0.02 0.23 -0.07 -0.55 8.24 7.87 1vkoA1 VAL 202 HA 0.00 0.19 1.14 -0.75 4.13 4.70 1vkoA1 VAL 202 HB 0.07 0.01 0.06 -0.04 2.12 2.22 1vkoA1 VAL 202 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.71 1vkoA1 VAL 202 HG23 0.10 0.06 -0.21 -0.04 0.95 0.86 1vkoA1 ILE 203 H -0.11 0.51 0.08 -0.55 8.25 8.18 1vkoA1 ILE 203 HA -0.09 0.06 0.40 -0.75 4.18 3.80 1vkoA1 ILE 203 HB -0.38 -0.07 -0.00 -0.04 1.89 1.39 1vkoA1 ILE 203 HG12 -0.25 0.04 -0.57 -0.04 1.49 0.67 1vkoA1 ILE 203 HG13 -0.45 -0.08 -0.21 -0.04 1.21 0.43 1vkoA1 ILE 203 HG23 -0.19 0.04 -0.10 -0.04 0.93 0.63 1vkoA1 ILE 203 HD13 -0.52 0.06 -0.24 -0.04 0.88 0.13 1vkoA1 PRO 204 HA 0.08 0.05 0.37 -0.51 4.44 4.43 1vkoA1 PRO 204 HB2 0.07 -0.02 0.01 -0.04 2.28 2.30 1vkoA1 PRO 204 HB3 0.06 -0.02 0.14 -0.04 2.02 2.16 1vkoA1 PRO 204 HG2 0.07 0.01 0.08 -0.04 2.03 2.15 1vkoA1 PRO 204 HG3 0.05 0.08 0.11 -0.04 2.03 2.24 1vkoA1 PRO 204 HD2 0.06 0.05 0.16 -0.04 3.68 3.91 1vkoA1 PRO 204 HD3 0.03 0.18 0.27 -0.04 3.65 4.09 1vkoA1 GLY 205 H 0.09 0.05 0.14 -0.55 8.43 8.16 1vkoA1 GLY 205 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 1vkoA1 GLY 205 HA3 0.05 0.06 0.29 -0.51 4.01 3.91 1vkoA1 ASP 206 H -0.01 0.08 0.14 -0.55 8.40 8.07 1vkoA1 ASP 206 HA 0.12 0.27 0.84 -0.75 4.63 5.10 1vkoA1 ASP 206 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.68 1vkoA1 ASP 206 HB3 -0.05 0.03 0.19 -0.04 2.70 2.83 1vkoA1 ASN 207 H -0.19 0.09 0.03 -0.55 8.53 7.92 1vkoA1 ASN 207 HA -0.12 0.19 0.81 -0.75 4.76 4.88 1vkoA1 ASN 207 HB2 -0.10 0.05 0.13 -0.04 2.88 2.93 1vkoA1 ASN 207 HB3 -0.18 -0.01 0.20 -0.04 2.79 2.76 1vkoA1 ASN 207 HD21 -0.05 0.08 0.04 -0.04 7.03 7.06 1vkoA1 ASN 207 HD22 -0.05 0.03 0.05 -0.04 7.74 7.72 1vkoA1 LYS 208 H -0.10 0.32 0.20 -0.55 8.42 8.29 1vkoA1 LYS 208 HA 0.07 0.07 0.29 -0.75 4.32 3.99 1vkoA1 LYS 208 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 1vkoA1 LYS 208 HB3 0.07 -0.04 0.03 -0.04 1.79 1.81 1vkoA1 LYS 208 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.33 1vkoA1 LYS 208 HG3 -0.10 0.10 0.07 -0.04 1.46 1.49 1vkoA1 LYS 208 HD2 -0.06 0.10 -0.05 -0.04 1.69 1.64 1vkoA1 LYS 208 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 1vkoA1 LYS 208 HE2 -0.85 -0.14 0.01 -0.04 2.99 1.97 1vkoA1 LYS 208 HE3 -0.24 0.06 0.00 -0.04 2.99 2.76 1vkoA1 LEU 209 H -0.08 0.15 -0.08 -0.55 8.37 7.81 1vkoA1 LEU 209 HA -0.03 0.11 0.58 -0.75 4.35 4.25 1vkoA1 LEU 209 HB2 -0.04 0.16 -0.03 -0.04 1.64 1.69 1vkoA1 LEU 209 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.61 1vkoA1 LEU 209 HG -0.03 -0.02 -0.23 -0.04 1.64 1.32 1vkoA1 LEU 209 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.84 1vkoA1 LEU 209 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1vkoA1 GLU 210 H -0.11 0.09 -0.21 -0.55 8.60 7.82 1vkoA1 GLU 210 HA -0.01 0.11 0.54 -0.75 4.29 4.17 1vkoA1 GLU 210 HB2 -0.18 0.12 0.11 -0.04 2.09 2.09 1vkoA1 GLU 210 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.95 1vkoA1 GLU 210 HG2 -0.03 0.02 0.01 -0.04 2.34 2.31 1vkoA1 GLU 210 HG3 -0.06 -0.05 0.04 -0.04 2.34 2.22 1vkoA1 HIS 211 H -0.21 0.33 -0.27 -0.55 8.41 7.71 1vkoA1 HIS 211 HA -0.05 0.07 0.37 -0.75 4.63 4.26 1vkoA1 HIS 211 HB2 -0.01 0.10 0.11 -0.04 3.26 3.42 1vkoA1 HIS 211 HB3 -0.14 -0.09 -0.03 -0.04 3.20 2.90 1vkoA1 HIS 211 HD2 -0.06 -0.05 -0.15 -0.04 6.97 6.66 1vkoA1 HIS 211 HE1 0.17 0.09 -0.15 -0.04 7.75 7.82 1vkoA1 LEU 212 H 0.01 0.51 -0.20 -0.55 8.37 8.14 1vkoA1 LEU 212 HA -0.11 -0.03 0.32 -0.75 4.35 3.76 1vkoA1 LEU 212 HB2 -0.05 0.00 0.12 -0.04 1.64 1.67 1vkoA1 LEU 212 HB3 -0.03 0.13 0.18 -0.04 1.64 1.88 1vkoA1 LEU 212 HG -0.04 0.04 -0.31 -0.04 1.64 1.28 1vkoA1 LEU 212 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1vkoA1 LEU 212 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 1vkoA1 GLU 213 H 0.01 0.48 -0.32 -0.55 8.60 8.21 1vkoA1 GLU 213 HA 0.00 0.04 0.40 -0.75 4.29 3.98 1vkoA1 GLU 213 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 1vkoA1 GLU 213 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1vkoA1 GLU 213 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1vkoA1 GLU 213 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1vkoA1 HIS 214 H 0.12 0.41 -0.32 -0.55 8.41 8.08 1vkoA1 HIS 214 HA 0.04 0.03 0.37 -0.75 4.63 4.32 1vkoA1 HIS 214 HB2 0.05 0.06 0.07 -0.04 3.26 3.41 1vkoA1 HIS 214 HB3 0.00 0.08 0.14 -0.04 3.20 3.39 1vkoA1 HIS 214 HD2 0.09 -0.02 -0.39 -0.04 6.97 6.60 1vkoA1 HIS 214 HE1 0.07 0.00 -0.03 -0.04 7.75 7.75 1vkoA1 ILE 215 H 0.01 0.49 -0.07 -0.55 8.25 8.13 1vkoA1 ILE 215 HA 0.15 0.04 0.48 -0.75 4.18 4.10 1vkoA1 ILE 215 HB -0.26 0.11 -0.01 -0.04 1.89 1.69 1vkoA1 ILE 215 HG12 -0.33 0.24 0.04 -0.04 1.49 1.40 1vkoA1 ILE 215 HG13 -0.99 -0.11 -0.10 -0.04 1.21 -0.03 1vkoA1 ILE 215 HG23 -0.40 -0.01 -0.15 -0.04 0.93 0.33 1vkoA1 ILE 215 HD13 -0.76 -0.03 -0.06 -0.04 0.88 -0.00 1vkoA1 ARG 216 H -0.01 0.52 -0.14 -0.55 8.46 8.28 1vkoA1 ARG 216 HA 0.06 0.12 0.49 -0.75 4.34 4.26 1vkoA1 ARG 216 HB2 0.01 0.08 0.17 -0.04 1.90 2.13 1vkoA1 ARG 216 HB3 0.02 -0.01 0.01 -0.04 1.80 1.79 1vkoA1 ARG 216 HG2 -0.01 0.07 0.10 -0.04 1.67 1.78 1vkoA1 ARG 216 HG3 -0.03 0.32 0.09 -0.04 1.67 2.01 1vkoA1 ARG 216 HD2 -0.03 -0.06 -0.10 -0.04 3.22 2.98 1vkoA1 ARG 216 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.05 1vkoA1 ALA 217 H 0.03 0.50 -0.33 -0.55 8.40 8.06 1vkoA1 ALA 217 HA 0.04 -0.02 0.27 -0.75 4.34 3.87 1vkoA1 ALA 217 HB3 -0.05 0.07 0.14 -0.04 1.41 1.53 1vkoA1 ASP 218 H 0.15 0.28 -0.35 -0.55 8.40 7.93 1vkoA1 ASP 218 HA 0.15 0.00 0.33 -0.75 4.63 4.36 1vkoA1 ASP 218 HB2 0.55 0.10 0.19 -0.04 2.71 3.50 1vkoA1 ASP 218 HB3 0.51 -0.08 -0.01 -0.04 2.70 3.08 1vkoA1 ILE 219 H 0.23 0.53 -0.21 -0.55 8.25 8.26 1vkoA1 ILE 219 HA 0.27 -0.01 0.39 -0.75 4.18 4.08 1vkoA1 ILE 219 HB 0.17 0.18 0.19 -0.04 1.89 2.39 1vkoA1 ILE 219 HG12 0.40 -0.09 -0.09 -0.04 1.49 1.68 1vkoA1 ILE 219 HG13 0.45 0.03 -0.04 -0.04 1.21 1.61 1vkoA1 ILE 219 HG23 0.18 0.00 -0.15 -0.04 0.93 0.92 1vkoA1 ILE 219 HD13 0.21 -0.01 -0.24 -0.04 0.88 0.80 1vkoA1 ARG 220 H 0.12 0.55 0.01 -0.55 8.46 8.58 1vkoA1 ARG 220 HA 0.09 0.09 0.37 -0.75 4.34 4.14 1vkoA1 ARG 220 HB2 0.06 0.06 0.09 -0.04 1.90 2.07 1vkoA1 ARG 220 HB3 0.05 -0.04 -0.00 -0.04 1.80 1.77 1vkoA1 ARG 220 HG2 0.06 0.04 0.05 -0.04 1.67 1.78 1vkoA1 ARG 220 HG3 0.06 0.16 0.03 -0.04 1.67 1.88 1vkoA1 ARG 220 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1vkoA1 ARG 220 HD3 0.03 0.01 -0.01 -0.04 3.22 3.22 1vkoA1 LYS 221 H 0.11 0.43 -0.25 -0.55 8.42 8.16 1vkoA1 LYS 221 HA 0.05 0.02 0.45 -0.75 4.32 4.08 1vkoA1 LYS 221 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 1vkoA1 LYS 221 HB3 0.09 0.14 0.11 -0.04 1.79 2.09 1vkoA1 LYS 221 HG2 0.07 0.02 -0.27 -0.04 1.46 1.25 1vkoA1 LYS 221 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1vkoA1 LYS 221 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.64 1vkoA1 LYS 221 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1vkoA1 LYS 221 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1vkoA1 LYS 221 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1vkoA1 PHE 222 H 0.26 0.37 -0.25 -0.55 8.34 8.17 1vkoA1 PHE 222 HA 0.08 0.01 0.44 -0.75 4.62 4.40 1vkoA1 PHE 222 HB2 0.02 0.05 0.13 -0.04 3.15 3.31 1vkoA1 PHE 222 HB3 0.07 0.17 0.17 -0.04 3.06 3.42 1vkoA1 PHE 222 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 1vkoA1 PHE 222 HE2 -0.04 -0.02 -0.23 -0.04 7.38 7.05 1vkoA1 PHE 222 HZ -0.10 0.18 -0.15 -0.04 7.32 7.21 1vkoA1 LYS 223 H 0.18 0.61 -0.10 -0.55 8.42 8.56 1vkoA1 LYS 223 HA -0.07 -0.03 0.36 -0.75 4.32 3.83 1vkoA1 LYS 223 HB2 0.11 0.01 0.06 -0.04 1.87 2.00 1vkoA1 LYS 223 HB3 0.07 0.07 0.16 -0.04 1.79 2.05 1vkoA1 LYS 223 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 1vkoA1 LYS 223 HG3 0.04 0.02 -0.06 -0.04 1.46 1.41 1vkoA1 LYS 223 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 1vkoA1 LYS 223 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.54 1vkoA1 LYS 223 HE2 0.04 0.06 -0.04 -0.04 2.99 3.01 1vkoA1 LYS 223 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 1vkoA1 GLN 224 H 0.03 0.72 -0.03 -0.55 8.47 8.65 1vkoA1 GLN 224 HA -0.01 0.04 0.55 -0.75 4.36 4.18 1vkoA1 GLN 224 HB2 0.01 0.00 0.22 -0.04 2.15 2.34 1vkoA1 GLN 224 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 1vkoA1 GLN 224 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 1vkoA1 GLN 224 HG3 0.03 0.27 0.10 -0.04 2.39 2.74 1vkoA1 GLN 224 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 1vkoA1 GLN 224 HE22 0.03 0.02 -0.14 -0.04 7.69 7.55 1vkoA1 GLU 225 H -0.05 0.86 0.02 -0.55 8.60 8.88 1vkoA1 GLU 225 HA -0.13 -0.04 0.28 -0.75 4.29 3.65 1vkoA1 GLU 225 HB2 -0.08 -0.06 0.15 -0.04 2.09 2.06 1vkoA1 GLU 225 HB3 -0.15 0.08 0.16 -0.04 1.99 2.04 1vkoA1 GLU 225 HG2 -0.61 0.03 -0.08 -0.04 2.34 1.64 1vkoA1 GLU 225 HG3 -0.18 -0.07 0.07 -0.04 2.34 2.12 1vkoA1 HIS 226 H -0.12 0.28 -0.50 -0.55 8.41 7.52 1vkoA1 HIS 226 HA -0.08 0.18 0.95 -0.75 4.63 4.92 1vkoA1 HIS 226 HB2 -0.36 0.04 -0.05 -0.04 3.26 2.85 1vkoA1 HIS 226 HB3 -0.16 -0.04 0.07 -0.04 3.20 3.03 1vkoA1 HIS 226 HD2 -0.04 -0.00 0.00 -0.04 6.97 6.88 1vkoA1 HIS 226 HE1 0.11 -0.06 -0.08 -0.04 7.75 7.67 1vkoA1 GLU 227 H -0.05 0.28 -0.11 -0.55 8.60 8.19 1vkoA1 GLU 227 HA -0.02 0.03 0.40 -0.75 4.29 3.94 1vkoA1 GLU 227 HB2 -0.02 -0.05 -0.53 -0.04 2.09 1.46 1vkoA1 GLU 227 HB3 -0.01 0.00 0.12 -0.04 1.99 2.07 1vkoA1 GLU 227 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1vkoA1 GLU 227 HG3 -0.01 0.03 0.07 -0.04 2.34 2.38 1vkoA1 LEU 228 H -0.04 0.34 0.06 -0.55 8.37 8.19 1vkoA1 LEU 228 HA -0.02 0.05 0.34 -0.75 4.35 3.97 1vkoA1 LEU 228 HB2 -0.03 -0.06 0.00 -0.04 1.64 1.51 1vkoA1 LEU 228 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 1vkoA1 LEU 228 HG -0.16 -0.01 -0.21 -0.04 1.64 1.22 1vkoA1 LEU 228 HD13 -0.51 -0.04 -0.15 -0.04 0.93 0.19 1vkoA1 LEU 228 HD23 -0.15 -0.00 -0.32 -0.04 0.89 0.38 1vkoA1 GLU 229 H 0.01 0.40 0.35 -0.55 8.60 8.81 1vkoA1 GLU 229 HA 0.02 0.20 1.00 -0.75 4.29 4.76 1vkoA1 GLU 229 HB2 0.03 -0.10 0.14 -0.04 2.09 2.11 1vkoA1 GLU 229 HB3 0.03 0.01 0.15 -0.04 1.99 2.14 1vkoA1 GLU 229 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1vkoA1 GLU 229 HG3 0.01 0.09 -0.06 -0.04 2.34 2.34 1vkoA1 CYS 230 H 0.05 0.45 0.19 -0.55 8.50 8.64 1vkoA1 CYS 230 HA 0.10 0.21 0.72 -0.75 4.58 4.86 1vkoA1 CYS 230 HB2 0.10 0.04 -0.11 -0.04 2.97 2.96 1vkoA1 CYS 230 HB3 0.10 -0.08 -0.02 -0.04 2.97 2.93 1vkoA1 VAL 231 H 0.08 0.34 0.13 -0.55 8.24 8.24 1vkoA1 VAL 231 HA 0.18 0.25 1.03 -0.75 4.13 4.84 1vkoA1 VAL 231 HB 0.10 0.06 0.07 -0.04 2.12 2.31 1vkoA1 VAL 231 HG13 0.25 -0.03 -0.18 -0.04 0.97 0.97 1vkoA1 VAL 231 HG23 0.13 0.01 -0.18 -0.04 0.95 0.87 1vkoA1 ILE 232 H 0.18 0.66 0.34 -0.55 8.25 8.88 1vkoA1 ILE 232 HA 0.22 0.16 0.97 -0.75 4.18 4.78 1vkoA1 ILE 232 HB 0.14 -0.02 0.09 -0.04 1.89 2.06 1vkoA1 ILE 232 HG12 0.26 0.00 -0.10 -0.04 1.49 1.61 1vkoA1 ILE 232 HG13 0.26 -0.03 -0.52 -0.04 1.21 0.88 1vkoA1 ILE 232 HG23 0.13 -0.03 -0.24 -0.04 0.93 0.75 1vkoA1 ILE 232 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 1vkoA1 VAL 233 H 0.21 0.96 0.32 -0.55 8.24 9.18 1vkoA1 VAL 233 HA 0.19 0.21 1.05 -0.75 4.13 4.82 1vkoA1 VAL 233 HB 0.43 0.11 0.07 -0.04 2.12 2.69 1vkoA1 VAL 233 HG13 0.44 -0.04 -0.22 -0.04 0.97 1.11 1vkoA1 VAL 233 HG23 0.36 0.00 -0.15 -0.04 0.95 1.13 1vkoA1 LEU 234 H 0.09 0.71 0.34 -0.55 8.37 8.96 1vkoA1 LEU 234 HA -0.20 0.28 1.11 -0.75 4.35 4.79 1vkoA1 LEU 234 HB2 0.02 0.06 -0.32 -0.04 1.64 1.36 1vkoA1 LEU 234 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 1vkoA1 LEU 234 HG 0.02 0.03 -0.10 -0.04 1.64 1.55 1vkoA1 LEU 234 HD13 0.11 0.02 -0.12 -0.04 0.93 0.90 1vkoA1 LEU 234 HD23 0.16 -0.04 -0.44 -0.04 0.89 0.52 1vkoA1 TRP 235 H -0.06 0.81 0.42 -0.55 7.97 8.59 1vkoA1 TRP 235 HA -0.12 0.01 0.87 -0.75 4.62 4.62 1vkoA1 TRP 235 HB2 -0.04 0.08 0.13 -0.04 3.23 3.36 1vkoA1 TRP 235 HB3 -0.15 -0.12 0.38 -0.04 3.23 3.30 1vkoA1 TRP 235 HD1 -0.11 -0.06 -0.26 -0.04 7.22 6.74 1vkoA1 TRP 235 HE1 -0.04 0.26 -0.33 -0.04 10.20 10.05 1vkoA1 TRP 235 HE3 -0.13 0.08 -0.02 -0.04 7.59 7.48 1vkoA1 TRP 235 HZ2 -0.02 0.23 -0.11 -0.04 7.44 7.50 1vkoA1 TRP 235 HZ3 -0.17 0.06 -0.20 -0.04 7.13 6.77 1vkoA1 TRP 235 HH2 -0.05 -0.00 -0.10 -0.04 7.19 7.00 1vkoA1 THR 236 H -0.44 0.65 0.31 -0.55 8.28 8.26 1vkoA1 THR 236 HA 0.02 0.10 0.64 -0.75 4.39 4.39 1vkoA1 THR 236 HB 0.22 0.06 -0.17 -0.04 4.32 4.39 1vkoA1 THR 236 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.01 1vkoA1 ALA 237 H -1.42 -0.03 0.01 -0.55 8.40 6.41 1vkoA1 ALA 237 HA -0.30 0.11 0.83 -0.75 4.34 4.23 1vkoA1 ALA 237 HB3 -1.05 -0.03 -0.09 -0.04 1.41 0.19 1vkoA1 ASN 238 H -0.04 0.07 0.07 -0.55 8.53 8.09 1vkoA1 ASN 238 HA 0.10 0.01 0.24 -0.75 4.76 4.35 1vkoA1 ASN 238 HB2 0.11 -0.01 0.05 -0.04 2.88 2.99 1vkoA1 ASN 238 HB3 0.10 0.09 0.04 -0.04 2.79 2.99 1vkoA1 ASN 238 HD21 -0.00 -0.02 -0.15 -0.04 7.03 6.82 1vkoA1 ASN 238 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1vkoA1 THR 239 H 0.14 0.07 0.15 -0.55 8.28 8.09 1vkoA1 THR 239 HA 0.17 -0.04 0.56 -0.75 4.39 4.32 1vkoA1 THR 239 HB 0.10 -0.07 0.13 -0.04 4.32 4.45 1vkoA1 THR 239 HG23 0.08 0.04 -0.02 -0.04 1.22 1.28 1vkoA1 GLU 240 H 0.09 -0.00 0.24 -0.55 8.60 8.38 1vkoA1 GLU 240 HA 0.18 0.29 0.84 -0.75 4.29 4.84 1vkoA1 GLU 240 HB2 -0.03 -0.10 0.06 -0.04 2.09 1.98 1vkoA1 GLU 240 HB3 0.20 0.09 0.19 -0.04 1.99 2.43 1vkoA1 GLU 240 HG2 0.24 0.03 -0.05 -0.04 2.34 2.52 1vkoA1 GLU 240 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 1vkoA1 ARG 241 H 0.15 0.43 0.15 -0.55 8.46 8.64 1vkoA1 ARG 241 HA 0.14 0.17 0.67 -0.75 4.34 4.57 1vkoA1 ARG 241 HB2 0.06 -0.01 0.12 -0.04 1.90 2.03 1vkoA1 ARG 241 HB3 0.05 -0.11 -0.06 -0.04 1.80 1.63 1vkoA1 ARG 241 HG2 -0.01 0.00 0.09 -0.04 1.67 1.71 1vkoA1 ARG 241 HG3 0.04 0.02 -0.27 -0.04 1.67 1.41 1vkoA1 ARG 241 HD2 -0.08 0.04 -0.01 -0.04 3.22 3.13 1vkoA1 ARG 241 HD3 -0.09 -0.07 0.02 -0.04 3.22 3.04 1vkoA1 TYR 242 H 0.30 0.15 0.13 -0.55 8.29 8.31 1vkoA1 TYR 242 HA 0.01 -0.14 0.58 -0.75 4.56 4.26 1vkoA1 TYR 242 HB2 -0.01 -0.04 0.13 -0.04 3.06 3.10 1vkoA1 TYR 242 HB3 -0.00 0.25 -0.04 -0.04 2.98 3.14 1vkoA1 TYR 242 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.06 1vkoA1 TYR 242 HE2 -0.04 0.06 -0.05 -0.04 6.85 6.77 1vkoA1 THR 243 H 0.01 0.03 0.10 -0.55 8.28 7.87 1vkoA1 THR 243 HA 0.16 0.07 0.63 -0.75 4.39 4.49 1vkoA1 THR 243 HB 0.02 0.00 0.03 -0.04 4.32 4.33 1vkoA1 THR 243 HG23 0.09 0.03 0.09 -0.04 1.22 1.39 1vkoA1 ASP 244 H 0.06 0.05 0.10 -0.55 8.40 8.06 1vkoA1 ASP 244 HA 0.05 0.12 0.62 -0.75 4.63 4.66 1vkoA1 ASP 244 HB2 0.03 -0.05 0.04 -0.04 2.71 2.69 1vkoA1 ASP 244 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 1vkoA1 VAL 245 H 0.03 0.27 0.12 -0.55 8.24 8.11 1vkoA1 VAL 245 HA 0.01 0.11 0.62 -0.75 4.13 4.12 1vkoA1 VAL 245 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1vkoA1 VAL 245 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.88 1vkoA1 VAL 245 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1vkoA1 ARG 246 H 0.01 0.17 0.09 -0.55 8.46 8.17 1vkoA1 ARG 246 HA 0.01 0.13 0.49 -0.75 4.34 4.22 1vkoA1 ARG 246 HB2 0.00 0.10 0.07 -0.04 1.90 2.03 1vkoA1 ARG 246 HB3 0.01 0.20 0.02 -0.04 1.80 1.98 1vkoA1 ARG 246 HG2 0.01 -0.10 -0.37 -0.04 1.67 1.17 1vkoA1 ARG 246 HG3 0.01 -0.12 -0.29 -0.04 1.67 1.22 1vkoA1 ARG 246 HD2 0.00 0.09 -0.09 -0.04 3.22 3.18 1vkoA1 ARG 246 HD3 0.01 0.05 -0.09 -0.04 3.22 3.14 1vkoA1 GLN 247 H 0.00 0.26 0.17 -0.55 8.47 8.35 1vkoA1 GLN 247 HA 0.00 -0.15 0.72 -0.75 4.36 4.18 1vkoA1 GLN 247 HB2 0.00 0.06 0.03 -0.04 2.15 2.20 1vkoA1 GLN 247 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1vkoA1 GLN 247 HG2 0.00 -0.03 0.16 -0.04 2.40 2.50 1vkoA1 GLN 247 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 1vkoA1 GLN 247 HE21 0.00 0.06 0.02 -0.04 6.97 7.01 1vkoA1 GLN 247 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 1vkoA1 GLY 248 H 0.00 0.07 0.09 -0.55 8.43 8.05 1vkoA1 GLY 248 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 1vkoA1 GLY 248 HA3 0.00 0.25 0.71 -0.51 4.01 4.46 1vkoA1 LEU 249 H 0.00 0.17 -0.24 -0.55 8.37 7.75 1vkoA1 LEU 249 HA -0.00 0.25 0.73 -0.75 4.35 4.57 1vkoA1 LEU 249 HB2 0.00 0.02 -0.14 -0.04 1.64 1.48 1vkoA1 LEU 249 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1vkoA1 LEU 249 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 1vkoA1 LEU 249 HD13 0.01 0.05 -0.11 -0.04 0.93 0.84 1vkoA1 LEU 249 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1vkoA1 ASN 250 H -0.00 0.25 0.24 -0.55 8.53 8.47 1vkoA1 ASN 250 HA -0.01 0.14 0.62 -0.75 4.76 4.75 1vkoA1 ASN 250 HB2 -0.02 -0.04 0.14 -0.04 2.88 2.92 1vkoA1 ASN 250 HB3 -0.02 0.19 -0.27 -0.04 2.79 2.65 1vkoA1 ASN 250 HD21 0.00 0.45 0.12 -0.04 7.03 7.57 1vkoA1 ASN 250 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 1vkoA1 ALA 251 H -0.00 0.03 0.16 -0.55 8.40 8.04 1vkoA1 ALA 251 HA 0.00 0.14 0.62 -0.75 4.34 4.35 1vkoA1 ALA 251 HB3 0.00 0.00 -0.02 -0.04 1.41 1.36 1vkoA1 THR 252 H 0.00 -0.00 -0.05 -0.55 8.28 7.68 1vkoA1 THR 252 HA 0.01 0.38 0.85 -0.75 4.39 4.88 1vkoA1 THR 252 HB 0.01 0.11 0.13 -0.04 4.32 4.52 1vkoA1 THR 252 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 1vkoA1 ALA 253 H 0.01 0.26 0.14 -0.55 8.40 8.27 1vkoA1 ALA 253 HA 0.00 0.20 0.42 -0.75 4.34 4.21 1vkoA1 ALA 253 HB3 0.03 0.05 0.01 -0.04 1.41 1.45 1vkoA1 ASP 254 H 0.01 0.10 -0.09 -0.55 8.40 7.86 1vkoA1 ASP 254 HA 0.00 0.16 0.41 -0.75 4.63 4.45 1vkoA1 ASP 254 HB2 0.00 -0.07 0.02 -0.04 2.71 2.62 1vkoA1 ASP 254 HB3 0.00 0.07 -0.01 -0.04 2.70 2.73 1vkoA1 GLU 255 H 0.00 -0.04 -0.36 -0.55 8.60 7.65 1vkoA1 GLU 255 HA -0.00 0.13 0.46 -0.75 4.29 4.12 1vkoA1 GLU 255 HB2 -0.00 -0.10 -0.00 -0.04 2.09 1.94 1vkoA1 GLU 255 HB3 -0.00 0.06 -0.54 -0.04 1.99 1.46 1vkoA1 GLU 255 HG2 -0.00 0.17 -0.08 -0.04 2.34 2.39 1vkoA1 GLU 255 HG3 0.00 0.04 -0.05 -0.04 2.34 2.29 1vkoA1 ILE 256 H -0.01 0.43 -0.13 -0.55 8.25 7.99 1vkoA1 ILE 256 HA -0.02 0.19 0.46 -0.75 4.18 4.06 1vkoA1 ILE 256 HB -0.02 -0.10 0.08 -0.04 1.89 1.81 1vkoA1 ILE 256 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.34 1vkoA1 ILE 256 HG13 -0.04 -0.01 -0.07 -0.04 1.21 1.05 1vkoA1 ILE 256 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.82 1vkoA1 ILE 256 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.81 1vkoA1 MET 257 H -0.01 0.48 -0.19 -0.55 8.47 8.19 1vkoA1 MET 257 HA -0.03 0.04 0.40 -0.75 4.52 4.17 1vkoA1 MET 257 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 1vkoA1 MET 257 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.93 1vkoA1 MET 257 HG2 -0.01 0.22 0.03 -0.04 2.63 2.83 1vkoA1 MET 257 HG3 -0.00 0.01 -0.02 -0.04 2.56 2.50 1vkoA1 MET 257 HE3 -0.03 0.00 -0.03 -0.04 2.10 2.00 1vkoA1 GLU 258 H -0.01 0.53 -0.14 -0.55 8.60 8.44 1vkoA1 GLU 258 HA -0.01 0.01 0.54 -0.75 4.29 4.08 1vkoA1 GLU 258 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1vkoA1 GLU 258 HB3 -0.01 0.09 0.21 -0.04 1.99 2.24 1vkoA1 GLU 258 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1vkoA1 GLU 258 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.06 1vkoA1 SER 259 H -0.01 0.70 -0.05 -0.55 8.46 8.55 1vkoA1 SER 259 HA -0.01 -0.03 0.34 -0.75 4.49 4.03 1vkoA1 SER 259 HB2 -0.02 0.10 0.08 -0.04 3.95 4.08 1vkoA1 SER 259 HB3 -0.01 -0.16 0.01 -0.04 3.93 3.73 1vkoA1 ILE 260 H -0.02 0.44 -0.37 -0.55 8.25 7.75 1vkoA1 ILE 260 HA -0.03 0.01 0.46 -0.75 4.18 3.87 1vkoA1 ILE 260 HB -0.03 0.19 0.10 -0.04 1.89 2.10 1vkoA1 ILE 260 HG12 -0.03 -0.09 -0.08 -0.04 1.49 1.25 1vkoA1 ILE 260 HG13 -0.04 0.31 0.06 -0.04 1.21 1.50 1vkoA1 ILE 260 HG23 -0.03 -0.04 -0.21 -0.04 0.93 0.61 1vkoA1 ILE 260 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.65 1vkoA1 ARG 261 H -0.02 0.45 -0.11 -0.55 8.46 8.23 1vkoA1 ARG 261 HA -0.03 -0.03 0.51 -0.75 4.34 4.04 1vkoA1 ARG 261 HB2 -0.02 0.12 0.20 -0.04 1.90 2.16 1vkoA1 ARG 261 HB3 -0.02 0.03 0.14 -0.04 1.80 1.92 1vkoA1 ARG 261 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 1vkoA1 ARG 261 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 1vkoA1 ARG 261 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1vkoA1 ARG 261 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1vkoA1 VAL 262 H -0.02 0.59 -0.05 -0.55 8.24 8.21 1vkoA1 VAL 262 HA -0.02 0.11 0.52 -0.75 4.13 3.98 1vkoA1 VAL 262 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 1vkoA1 VAL 262 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.92 1vkoA1 VAL 262 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1vkoA1 ASN 263 H -0.03 0.23 -0.65 -0.55 8.53 7.53 1vkoA1 ASN 263 HA -0.05 -0.00 0.33 -0.75 4.76 4.29 1vkoA1 ASN 263 HB2 -0.04 -0.02 -0.29 -0.04 2.88 2.49 1vkoA1 ASN 263 HB3 -0.05 0.04 0.16 -0.04 2.79 2.90 1vkoA1 ASN 263 HD21 -0.09 0.47 0.25 -0.04 7.03 7.62 1vkoA1 ASN 263 HD22 -0.06 -0.05 0.12 -0.04 7.74 7.71 1vkoA1 GLU 264 H -0.02 0.50 -0.04 -0.55 8.60 8.49 1vkoA1 GLU 264 HA -0.02 0.00 0.34 -0.75 4.29 3.86 1vkoA1 GLU 264 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1vkoA1 GLU 264 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.88 1vkoA1 GLU 264 HG2 0.00 0.04 -0.09 -0.04 2.34 2.26 1vkoA1 GLU 264 HG3 0.01 -0.17 -0.28 -0.04 2.34 1.86 1vkoA1 ASP 265 H 0.00 0.06 0.15 -0.55 8.40 8.06 1vkoA1 ASP 265 HA 0.00 0.22 0.57 -0.75 4.63 4.67 1vkoA1 ASP 265 HB2 -0.00 -0.03 0.17 -0.04 2.71 2.81 1vkoA1 ASP 265 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 1vkoA1 GLU 266 H 0.05 0.07 -0.03 -0.55 8.60 8.15 1vkoA1 GLU 266 HA 0.29 0.11 0.44 -0.75 4.29 4.38 1vkoA1 GLU 266 HB2 0.05 0.00 0.10 -0.04 2.09 2.21 1vkoA1 GLU 266 HB3 0.09 -0.00 0.22 -0.04 1.99 2.25 1vkoA1 GLU 266 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1vkoA1 GLU 266 HG3 0.03 -0.02 0.06 -0.04 2.34 2.36 1vkoA1 VAL 267 H 0.14 0.71 -0.76 -0.55 8.24 7.78 1vkoA1 VAL 267 HA -0.03 0.06 0.65 -0.75 4.13 4.05 1vkoA1 VAL 267 HB -0.01 0.18 -0.08 -0.04 2.12 2.18 1vkoA1 VAL 267 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 1vkoA1 VAL 267 HG23 -0.01 -0.04 -0.36 -0.04 0.95 0.50 1vkoA1 SER 268 H -0.24 0.10 0.01 -0.55 8.46 7.79 1vkoA1 SER 268 HA -1.42 0.25 0.46 -0.75 4.49 3.03 1vkoA1 SER 268 HB2 -0.68 0.07 0.10 -0.04 3.95 3.40 1vkoA1 SER 268 HB3 -0.43 0.11 0.02 -0.04 3.93 3.59 1vkoA1 PRO 269 HA -0.28 0.13 0.48 -0.51 4.44 4.26 1vkoA1 PRO 269 HB2 0.15 -0.00 0.02 -0.04 2.28 2.41 1vkoA1 PRO 269 HB3 -0.05 0.11 0.01 -0.04 2.02 2.05 1vkoA1 PRO 269 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1vkoA1 PRO 269 HG3 -0.83 0.09 0.00 -0.04 2.03 1.26 1vkoA1 PRO 269 HD2 -0.40 0.08 0.21 -0.04 3.68 3.53 1vkoA1 PRO 269 HD3 -0.55 0.26 0.22 -0.04 3.65 3.54 1vkoA1 SER 270 H -0.31 0.14 -0.20 -0.55 8.46 7.55 1vkoA1 SER 270 HA -0.02 0.11 0.41 -0.75 4.49 4.23 1vkoA1 SER 270 HB2 -0.98 0.04 0.04 -0.04 3.95 3.00 1vkoA1 SER 270 HB3 -1.58 0.01 0.03 -0.04 3.93 2.35 1vkoA1 ASN 271 H -0.23 0.10 -0.42 -0.55 8.53 7.43 1vkoA1 ASN 271 HA -0.19 0.12 0.51 -0.75 4.76 4.45 1vkoA1 ASN 271 HB2 -0.15 0.24 0.07 -0.04 2.88 3.00 1vkoA1 ASN 271 HB3 -0.12 0.05 -0.07 -0.04 2.79 2.62 1vkoA1 ASN 271 HD21 -0.13 0.09 0.06 -0.04 7.03 7.00 1vkoA1 ASN 271 HD22 -0.17 0.02 0.04 -0.04 7.74 7.58 1vkoA1 ILE 272 H -0.13 0.30 -0.27 -0.55 8.25 7.60 1vkoA1 ILE 272 HA -0.14 0.07 0.33 -0.75 4.18 3.69 1vkoA1 ILE 272 HB -0.23 0.03 0.12 -0.04 1.89 1.76 1vkoA1 ILE 272 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.38 1vkoA1 ILE 272 HG13 -0.07 -0.03 -0.11 -0.04 1.21 0.96 1vkoA1 ILE 272 HG23 -0.21 -0.00 -0.15 -0.04 0.93 0.52 1vkoA1 ILE 272 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 1vkoA1 PHE 273 H -0.05 0.45 -0.02 -0.55 8.34 8.17 1vkoA1 PHE 273 HA -0.19 0.06 0.43 -0.75 4.62 4.17 1vkoA1 PHE 273 HB2 0.07 -0.00 0.04 -0.04 3.15 3.21 1vkoA1 PHE 273 HB3 0.11 0.03 -0.12 -0.04 3.06 3.04 1vkoA1 PHE 273 HD2 -0.27 0.17 -0.06 -0.04 7.28 7.08 1vkoA1 PHE 273 HE2 -1.52 0.02 -0.03 -0.04 7.38 5.80 1vkoA1 PHE 273 HZ -0.62 -0.05 0.02 -0.04 7.32 6.63 1vkoA1 ALA 274 H -0.30 0.35 -0.45 -0.55 8.40 7.45 1vkoA1 ALA 274 HA -1.11 0.02 0.21 -0.75 4.34 2.72 1vkoA1 ALA 274 HB3 -0.52 0.01 0.03 -0.04 1.41 0.89 1vkoA1 VAL 275 H -0.19 0.55 -0.18 -0.55 8.24 7.87 1vkoA1 VAL 275 HA -0.12 0.00 0.44 -0.75 4.13 3.69 1vkoA1 VAL 275 HB -0.12 0.06 0.14 -0.04 2.12 2.16 1vkoA1 VAL 275 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 1vkoA1 VAL 275 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.80 1vkoA1 ALA 276 H -0.14 0.78 -0.01 -0.55 8.40 8.49 1vkoA1 ALA 276 HA -0.06 0.01 0.31 -0.75 4.34 3.84 1vkoA1 ALA 276 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.20 1vkoA1 SER 277 H -0.03 0.39 -0.59 -0.55 8.46 7.69 1vkoA1 SER 277 HA 0.13 -0.01 0.28 -0.75 4.49 4.13 1vkoA1 SER 277 HB2 0.10 0.11 0.03 -0.04 3.95 4.14 1vkoA1 SER 277 HB3 0.23 0.05 -0.29 -0.04 3.93 3.88 1vkoA1 ILE 278 H -0.04 0.44 0.03 -0.55 8.25 8.13 1vkoA1 ILE 278 HA -0.00 0.20 0.32 -0.75 4.18 3.94 1vkoA1 ILE 278 HB -0.11 -0.05 0.11 -0.04 1.89 1.80 1vkoA1 ILE 278 HG12 0.04 0.01 -0.06 -0.04 1.49 1.44 1vkoA1 ILE 278 HG13 0.01 0.06 0.03 -0.04 1.21 1.28 1vkoA1 ILE 278 HG23 -0.12 -0.01 -0.28 -0.04 0.93 0.48 1vkoA1 ILE 278 HD13 -0.03 -0.06 -0.16 -0.04 0.88 0.59 1vkoA1 LEU 279 H -0.13 0.53 -0.07 -0.55 8.37 8.15 1vkoA1 LEU 279 HA -0.33 0.03 0.32 -0.75 4.35 3.61 1vkoA1 LEU 279 HB2 -0.08 0.05 0.02 -0.04 1.64 1.58 1vkoA1 LEU 279 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.50 1vkoA1 LEU 279 HG -0.22 0.03 0.06 -0.04 1.64 1.47 1vkoA1 LEU 279 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.68 1vkoA1 LEU 279 HD23 -0.33 -0.01 -0.01 -0.04 0.89 0.49 1vkoA1 GLU 280 H -0.01 0.26 -0.66 -0.55 8.60 7.64 1vkoA1 GLU 280 HA 0.03 0.10 0.79 -0.75 4.29 4.46 1vkoA1 GLU 280 HB2 0.07 0.10 0.14 -0.04 2.09 2.36 1vkoA1 GLU 280 HB3 0.07 -0.08 0.16 -0.04 1.99 2.10 1vkoA1 GLU 280 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 1vkoA1 GLU 280 HG3 0.08 -0.07 0.12 -0.04 2.34 2.43 1vkoA1 GLY 281 H -0.00 0.66 -0.17 -0.55 8.43 8.37 1vkoA1 GLY 281 HA2 -0.01 0.08 0.33 -0.51 4.01 3.89 1vkoA1 GLY 281 HA3 -0.00 0.00 0.39 -0.51 4.01 3.89 1vkoA1 ALA 282 H 0.02 0.24 -0.42 -0.55 8.40 7.69 1vkoA1 ALA 282 HA -0.09 0.22 0.84 -0.75 4.34 4.55 1vkoA1 ALA 282 HB3 0.13 -0.07 -0.09 -0.04 1.41 1.35 1vkoA1 HIS 283 H 0.00 0.45 0.38 -0.55 8.41 8.70 1vkoA1 HIS 283 HA 0.18 0.16 0.68 -0.75 4.63 4.89 1vkoA1 HIS 283 HB2 0.17 -0.12 0.05 -0.04 3.26 3.32 1vkoA1 HIS 283 HB3 0.23 0.13 0.15 -0.04 3.20 3.68 1vkoA1 HIS 283 HD2 0.15 -0.05 -0.03 -0.04 6.97 6.99 1vkoA1 HIS 283 HE1 0.05 0.15 0.10 -0.04 7.75 8.00 1vkoA1 TYR 284 H 0.34 0.59 0.31 -0.55 8.29 8.97 1vkoA1 TYR 284 HA 0.16 0.35 1.15 -0.75 4.56 5.47 1vkoA1 TYR 284 HB2 0.12 0.09 -0.21 -0.04 3.06 3.02 1vkoA1 TYR 284 HB3 0.10 -0.04 0.10 -0.04 2.98 3.10 1vkoA1 TYR 284 HD2 0.11 0.02 -0.20 -0.04 7.15 7.04 1vkoA1 TYR 284 HE2 0.09 -0.09 -0.22 -0.04 6.85 6.59 1vkoA1 ILE 285 H -0.31 0.78 0.40 -0.55 8.25 8.57 1vkoA1 ILE 285 HA -0.06 0.19 1.00 -0.75 4.18 4.56 1vkoA1 ILE 285 HB -0.05 -0.08 0.04 -0.04 1.89 1.76 1vkoA1 ILE 285 HG12 0.04 0.06 -0.23 -0.04 1.49 1.32 1vkoA1 ILE 285 HG13 0.04 -0.00 -0.24 -0.04 1.21 0.97 1vkoA1 ILE 285 HG23 0.00 -0.03 -0.30 -0.04 0.93 0.57 1vkoA1 ILE 285 HD13 0.06 0.04 -0.32 -0.04 0.88 0.62 1vkoA1 ASN 286 H -0.06 0.80 0.24 -0.55 8.53 8.96 1vkoA1 ASN 286 HA -0.06 -0.01 0.97 -0.75 4.76 4.91 1vkoA1 ASN 286 HB2 0.05 -0.01 0.09 -0.04 2.88 2.97 1vkoA1 ASN 286 HB3 -0.04 0.13 0.38 -0.04 2.79 3.22 1vkoA1 ASN 286 HD21 -0.17 0.34 -0.03 -0.04 7.03 7.12 1vkoA1 ASN 286 HD22 -0.10 -0.05 0.07 -0.04 7.74 7.62 1vkoA1 GLY 287 H -0.04 0.45 0.31 -0.55 8.43 8.60 1vkoA1 GLY 287 HA2 -0.70 0.06 0.48 -0.51 4.01 3.33 1vkoA1 GLY 287 HA3 -0.95 0.15 0.39 -0.51 4.01 3.09 1vkoA1 SER 288 H -0.10 0.05 -0.15 -0.55 8.46 7.71 1vkoA1 SER 288 HA -0.07 0.22 0.87 -0.75 4.49 4.75 1vkoA1 SER 288 HB2 -0.05 -0.07 0.03 -0.04 3.95 3.83 1vkoA1 SER 288 HB3 0.07 -0.03 0.13 -0.04 3.93 4.07 1vkoA1 PRO 289 HA -0.02 0.18 0.37 -0.51 4.44 4.46 1vkoA1 PRO 289 HB2 0.06 -0.04 -0.21 -0.04 2.28 2.06 1vkoA1 PRO 289 HB3 0.03 0.30 -0.44 -0.04 2.02 1.86 1vkoA1 PRO 289 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1vkoA1 PRO 289 HG3 0.00 0.09 -0.03 -0.04 2.03 2.06 1vkoA1 PRO 289 HD2 0.04 0.03 0.20 -0.04 3.68 3.92 1vkoA1 PRO 289 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 1vkoA1 GLN 290 H -0.10 -0.06 -0.22 -0.55 8.47 7.54 1vkoA1 GLN 290 HA -0.17 0.10 0.16 -0.75 4.36 3.69 1vkoA1 GLN 290 HB2 -0.19 0.05 -0.08 -0.04 2.15 1.88 1vkoA1 GLN 290 HB3 -0.09 0.16 -0.01 -0.04 2.02 2.03 1vkoA1 GLN 290 HG2 -0.37 -0.09 -0.22 -0.04 2.40 1.68 1vkoA1 GLN 290 HG3 -0.39 -0.03 -0.11 -0.04 2.39 1.82 1vkoA1 GLN 290 HE21 -1.80 0.06 -0.03 -0.04 6.97 5.15 1vkoA1 GLN 290 HE22 -1.44 -0.04 -0.03 -0.04 7.69 6.14 1vkoA1 ASN 291 H -0.74 0.10 0.07 -0.55 8.53 7.41 1vkoA1 ASN 291 HA -0.33 0.25 0.45 -0.75 4.76 4.38 1vkoA1 ASN 291 HB2 -0.28 0.03 0.07 -0.04 2.88 2.65 1vkoA1 ASN 291 HB3 -0.87 0.11 0.04 -0.04 2.79 2.03 1vkoA1 ASN 291 HD21 -0.05 0.20 -0.06 -0.04 7.03 7.08 1vkoA1 ASN 291 HD22 -0.11 0.00 -0.01 -0.04 7.74 7.58 1vkoA1 THR 292 H -0.25 0.41 -0.45 -0.55 8.28 7.44 1vkoA1 THR 292 HA -0.20 -0.04 0.14 -0.75 4.39 3.53 1vkoA1 THR 292 HB -0.10 0.07 0.00 -0.04 4.32 4.25 1vkoA1 THR 292 HG23 -0.19 -0.02 -0.28 -0.04 1.22 0.69 1vkoA1 LEU 293 H -0.09 0.14 -0.33 -0.55 8.37 7.55 1vkoA1 LEU 293 HA -0.03 0.09 0.40 -0.75 4.35 4.05 1vkoA1 LEU 293 HB2 -0.01 0.04 0.02 -0.04 1.64 1.64 1vkoA1 LEU 293 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 1vkoA1 LEU 293 HG 0.02 -0.14 -0.06 -0.04 1.64 1.42 1vkoA1 LEU 293 HD13 0.07 0.05 -0.14 -0.04 0.93 0.86 1vkoA1 LEU 293 HD23 0.12 0.02 -0.15 -0.04 0.89 0.84 1vkoA1 VAL 294 H -0.07 0.43 -0.32 -0.55 8.24 7.73 1vkoA1 VAL 294 HA -0.04 0.12 0.51 -0.75 4.13 3.97 1vkoA1 VAL 294 HB -0.03 -0.00 0.13 -0.04 2.12 2.18 1vkoA1 VAL 294 HG13 -0.06 0.08 0.05 -0.04 0.97 1.00 1vkoA1 VAL 294 HG23 -0.05 -0.03 0.06 -0.04 0.95 0.90 1vkoA1 PRO 295 HA 0.02 0.07 0.33 -0.51 4.44 4.36 1vkoA1 PRO 295 HB2 0.01 0.20 0.19 -0.04 2.28 2.64 1vkoA1 PRO 295 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 1vkoA1 PRO 295 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1vkoA1 PRO 295 HG3 0.01 0.10 0.13 -0.04 2.03 2.22 1vkoA1 PRO 295 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1vkoA1 PRO 295 HD3 -0.01 0.16 0.24 -0.04 3.65 4.00 1vkoA1 GLY 296 H -0.00 0.45 -0.18 -0.55 8.43 8.15 1vkoA1 GLY 296 HA2 0.00 -0.20 -0.16 -0.51 4.01 3.15 1vkoA1 GLY 296 HA3 -0.01 0.10 -0.21 -0.51 4.01 3.38 1vkoA1 LEU 297 H -0.02 0.26 -0.39 -0.55 8.37 7.67 1vkoA1 LEU 297 HA -0.02 0.04 0.48 -0.75 4.35 4.10 1vkoA1 LEU 297 HB2 -0.04 0.10 0.11 -0.04 1.64 1.77 1vkoA1 LEU 297 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.48 1vkoA1 LEU 297 HG -0.06 -0.09 -0.05 -0.04 1.64 1.40 1vkoA1 LEU 297 HD13 -0.12 0.02 0.06 -0.04 0.93 0.84 1vkoA1 LEU 297 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.68 1vkoA1 ILE 298 H 0.02 0.47 -0.13 -0.55 8.25 8.06 1vkoA1 ILE 298 HA 0.07 0.05 0.41 -0.75 4.18 3.96 1vkoA1 ILE 298 HB 0.05 0.04 0.12 -0.04 1.89 2.06 1vkoA1 ILE 298 HG12 0.08 -0.03 -0.06 -0.04 1.49 1.44 1vkoA1 ILE 298 HG13 0.04 0.01 -0.08 -0.04 1.21 1.14 1vkoA1 ILE 298 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.91 1vkoA1 ILE 298 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 1vkoA1 GLU 299 H 0.04 0.65 -0.08 -0.55 8.60 8.65 1vkoA1 GLU 299 HA 0.04 0.02 0.38 -0.75 4.29 3.98 1vkoA1 GLU 299 HB2 0.03 0.06 0.13 -0.04 2.09 2.28 1vkoA1 GLU 299 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1vkoA1 GLU 299 HG2 0.03 0.01 -0.06 -0.04 2.34 2.28 1vkoA1 GLU 299 HG3 0.02 0.06 0.09 -0.04 2.34 2.48 1vkoA1 LEU 300 H 0.03 0.29 -0.49 -0.55 8.37 7.65 1vkoA1 LEU 300 HA 0.08 -0.02 0.38 -0.75 4.35 4.04 1vkoA1 LEU 300 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 1vkoA1 LEU 300 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 1vkoA1 LEU 300 HG -0.07 0.07 -0.11 -0.04 1.64 1.49 1vkoA1 LEU 300 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1vkoA1 LEU 300 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1vkoA1 ALA 301 H 0.04 0.63 0.02 -0.55 8.40 8.54 1vkoA1 ALA 301 HA 0.06 0.06 0.55 -0.75 4.34 4.25 1vkoA1 ALA 301 HB3 0.08 0.04 0.02 -0.04 1.41 1.51 1vkoA1 GLU 302 H 0.04 0.65 -0.05 -0.55 8.60 8.69 1vkoA1 GLU 302 HA -0.06 0.02 0.46 -0.75 4.29 3.96 1vkoA1 GLU 302 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 1vkoA1 GLU 302 HB3 -0.04 -0.00 0.01 -0.04 1.99 1.92 1vkoA1 GLU 302 HG2 -0.22 -0.02 0.07 -0.04 2.34 2.13 1vkoA1 GLU 302 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 1vkoA1 ARG 303 H 0.04 0.45 -0.20 -0.55 8.46 8.20 1vkoA1 ARG 303 HA -0.04 0.01 0.36 -0.75 4.34 3.92 1vkoA1 ARG 303 HB2 0.05 0.15 0.20 -0.04 1.90 2.26 1vkoA1 ARG 303 HB3 0.05 0.04 -0.01 -0.04 1.80 1.83 1vkoA1 ARG 303 HG2 -0.07 0.02 0.07 -0.04 1.67 1.65 1vkoA1 ARG 303 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.64 1vkoA1 ARG 303 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1vkoA1 ARG 303 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 1vkoA1 HIS 304 H 0.11 0.26 -0.42 -0.55 8.41 7.82 1vkoA1 HIS 304 HA -0.02 0.15 0.87 -0.75 4.63 4.88 1vkoA1 HIS 304 HB2 -0.01 0.07 0.08 -0.04 3.26 3.37 1vkoA1 HIS 304 HB3 -0.01 0.08 0.08 -0.04 3.20 3.30 1vkoA1 HIS 304 HD2 -0.01 0.08 0.02 -0.04 6.97 7.02 1vkoA1 HIS 304 HE1 -0.01 -0.12 -0.05 -0.04 7.75 7.52 1vkoA1 LYS 305 H -0.01 0.26 -0.21 -0.55 8.42 7.91 1vkoA1 LYS 305 HA -0.08 0.01 0.33 -0.75 4.32 3.82 1vkoA1 LYS 305 HB2 -0.03 0.06 -0.36 -0.04 1.87 1.50 1vkoA1 LYS 305 HB3 -0.05 0.00 0.26 -0.04 1.79 1.96 1vkoA1 LYS 305 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.34 1vkoA1 LYS 305 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.41 1vkoA1 LYS 305 HD2 -0.05 0.17 0.07 -0.04 1.69 1.84 1vkoA1 LYS 305 HD3 -0.06 0.01 -0.20 -0.04 1.68 1.40 1vkoA1 VAL 306 H -0.02 0.34 0.07 -0.55 8.24 8.08 1vkoA1 VAL 306 HA 0.05 0.17 0.72 -0.75 4.13 4.31 1vkoA1 VAL 306 HB 0.04 -0.03 -0.19 -0.04 2.12 1.90 1vkoA1 VAL 306 HG13 0.12 -0.04 -0.16 -0.04 0.97 0.85 1vkoA1 VAL 306 HG23 -0.11 0.03 -0.28 -0.04 0.95 0.55 1vkoA1 PHE 307 H 0.73 0.15 0.14 -0.55 8.34 8.80 1vkoA1 PHE 307 HA 0.14 0.27 1.06 -0.75 4.62 5.33 1vkoA1 PHE 307 HB2 -0.08 -0.10 0.09 -0.04 3.15 3.03 1vkoA1 PHE 307 HB3 0.05 0.02 0.05 -0.04 3.06 3.14 1vkoA1 PHE 307 HD2 -0.16 0.04 0.01 -0.04 7.28 7.13 1vkoA1 PHE 307 HE2 0.08 0.12 -0.38 -0.04 7.38 7.17 1vkoA1 PHE 307 HZ 0.07 0.00 -0.09 -0.04 7.32 7.26 1vkoA1 VAL 308 H 0.29 0.58 0.31 -0.55 8.24 8.87 1vkoA1 VAL 308 HA 0.24 0.33 1.01 -0.75 4.13 4.95 1vkoA1 VAL 308 HB 0.17 -0.06 0.10 -0.04 2.12 2.29 1vkoA1 VAL 308 HG13 0.17 0.00 -0.16 -0.04 0.97 0.95 1vkoA1 VAL 308 HG23 0.14 -0.02 -0.15 -0.04 0.95 0.88 1vkoA1 GLY 309 H 0.12 0.45 0.40 -0.55 8.43 8.85 1vkoA1 GLY 309 HA2 0.05 0.15 0.56 -0.51 4.01 4.26 1vkoA1 GLY 309 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 1vkoA1 GLY 310 H 0.01 0.35 0.15 -0.55 8.43 8.40 1vkoA1 GLY 310 HA2 -0.04 0.08 0.30 -0.51 4.01 3.85 1vkoA1 GLY 310 HA3 -0.03 0.05 0.67 -0.51 4.01 4.20 1vkoA1 ASP 311 H -0.02 0.65 -0.11 -0.55 8.40 8.38 1vkoA1 ASP 311 HA -0.07 0.15 0.49 -0.75 4.63 4.45 1vkoA1 ASP 311 HB2 -0.04 0.08 0.09 -0.04 2.71 2.80 1vkoA1 ASP 311 HB3 -0.07 0.22 0.01 -0.04 2.70 2.81 1vkoA1 ASP 312 H -0.17 0.29 -0.03 -0.55 8.40 7.95 1vkoA1 ASP 312 HA -0.22 0.20 -0.15 -0.75 4.63 3.71 1vkoA1 ASP 312 HB2 -0.05 0.02 -0.78 -0.04 2.71 1.86 1vkoA1 ASP 312 HB3 -0.02 0.08 0.02 -0.04 2.70 2.74 1vkoA1 PHE 313 H -0.45 0.38 0.22 -0.55 8.34 7.94 1vkoA1 PHE 313 HA 0.02 0.23 0.38 -0.75 4.62 4.49 1vkoA1 PHE 313 HB2 0.01 -0.13 0.08 -0.04 3.15 3.06 1vkoA1 PHE 313 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.03 1vkoA1 PHE 313 HD2 0.00 0.02 0.01 -0.04 7.28 7.27 1vkoA1 PHE 313 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1vkoA1 PHE 313 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1vkoA1 LYS 314 H 0.17 0.80 0.13 -0.55 8.42 8.97 1vkoA1 LYS 314 HA 0.09 -0.00 0.80 -0.75 4.32 4.45 1vkoA1 LYS 314 HB2 0.09 0.02 -0.55 -0.04 1.87 1.39 1vkoA1 LYS 314 HB3 0.11 0.13 -0.27 -0.04 1.79 1.71 1vkoA1 LYS 314 HG2 0.05 -0.27 -0.33 -0.04 1.46 0.86 1vkoA1 LYS 314 HG3 0.08 0.02 -0.28 -0.04 1.46 1.23 1vkoA1 LYS 314 HD2 0.15 0.21 -0.07 -0.04 1.69 1.93 1vkoA1 LYS 314 HD3 0.07 -0.15 -0.07 -0.04 1.68 1.49 1vkoA1 LYS 314 HE2 0.10 -0.04 -0.08 -0.04 2.99 2.93 1vkoA1 LYS 314 HE3 0.12 0.36 -0.20 -0.04 2.99 3.22 1vkoA1 SER 315 H 0.07 0.08 -0.10 -0.55 8.46 7.96 1vkoA1 SER 315 HA -0.00 0.34 0.52 -0.75 4.49 4.59 1vkoA1 SER 315 HB2 -0.03 -0.01 -0.15 -0.04 3.95 3.72 1vkoA1 SER 315 HB3 0.00 0.04 -0.21 -0.04 3.93 3.72 1vkoA1 GLY 316 H 0.03 -0.07 -0.02 -0.55 8.43 7.81 1vkoA1 GLY 316 HA2 -0.02 0.35 0.82 -0.51 4.01 4.65 1vkoA1 GLY 316 HA3 -0.01 -0.01 0.22 -0.51 4.01 3.71 1vkoA1 GLN 317 H 0.02 0.16 0.12 -0.55 8.47 8.22 1vkoA1 GLN 317 HA 0.05 0.13 0.33 -0.75 4.36 4.11 1vkoA1 GLN 317 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 1vkoA1 GLN 317 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 1vkoA1 GLN 317 HG2 0.12 0.03 -0.24 -0.04 2.40 2.26 1vkoA1 GLN 317 HG3 0.08 0.01 -0.03 -0.04 2.39 2.40 1vkoA1 GLN 317 HE21 0.05 0.20 -0.23 -0.04 6.97 6.94 1vkoA1 GLN 317 HE22 0.03 -0.09 -0.11 -0.04 7.69 7.48 1vkoA1 THR 318 H 0.07 -0.02 -0.16 -0.55 8.28 7.62 1vkoA1 THR 318 HA 0.13 0.15 0.56 -0.75 4.39 4.48 1vkoA1 THR 318 HB 0.07 -0.09 0.00 -0.04 4.32 4.26 1vkoA1 THR 318 HG23 0.08 0.07 0.01 -0.04 1.22 1.34 1vkoA1 LYS 319 H 0.04 -0.05 -0.44 -0.55 8.42 7.42 1vkoA1 LYS 319 HA -0.04 0.16 0.37 -0.75 4.32 4.06 1vkoA1 LYS 319 HB2 -0.05 -0.04 -0.39 -0.04 1.87 1.34 1vkoA1 LYS 319 HB3 -0.08 0.06 -0.11 -0.04 1.79 1.62 1vkoA1 LYS 319 HG2 -0.62 -0.10 -0.12 -0.04 1.46 0.58 1vkoA1 LYS 319 HG3 -0.32 0.13 -0.01 -0.04 1.46 1.22 1vkoA1 LYS 319 HD2 -0.12 0.15 -0.04 -0.04 1.69 1.64 1vkoA1 LYS 319 HD3 -0.21 -0.06 -0.06 -0.04 1.68 1.31 1vkoA1 LYS 319 HE2 -0.17 -0.03 -0.00 -0.04 2.99 2.75 1vkoA1 LYS 319 HE3 -0.58 -0.08 -0.03 -0.04 2.99 2.26 1vkoA1 PHE 320 H 0.12 0.43 -0.17 -0.55 8.34 8.18 1vkoA1 PHE 320 HA -0.11 0.04 0.41 -0.75 4.62 4.21 1vkoA1 PHE 320 HB2 -0.09 0.03 0.05 -0.04 3.15 3.09 1vkoA1 PHE 320 HB3 -0.02 0.08 0.09 -0.04 3.06 3.17 1vkoA1 PHE 320 HD2 -0.07 0.03 -0.12 -0.04 7.28 7.08 1vkoA1 PHE 320 HE2 -0.51 0.02 -0.10 -0.04 7.38 6.74 1vkoA1 PHE 320 HZ -1.14 0.03 -0.09 -0.04 7.32 6.08 1vkoA1 LYS 321 H 0.28 0.58 -0.08 -0.55 8.42 8.64 1vkoA1 LYS 321 HA 0.28 -0.03 0.31 -0.75 4.32 4.13 1vkoA1 LYS 321 HB2 0.30 0.08 0.14 -0.04 1.87 2.35 1vkoA1 LYS 321 HB3 0.17 0.08 0.16 -0.04 1.79 2.16 1vkoA1 LYS 321 HG2 0.15 0.02 -0.27 -0.04 1.46 1.31 1vkoA1 LYS 321 HG3 0.31 -0.06 -0.02 -0.04 1.46 1.65 1vkoA1 LYS 321 HD2 0.24 0.07 -0.03 -0.04 1.69 1.93 1vkoA1 LYS 321 HD3 0.17 0.01 -0.09 -0.04 1.68 1.73 1vkoA1 LYS 321 HE2 0.08 -0.04 -0.09 -0.04 2.99 2.90 1vkoA1 LYS 321 HE3 0.21 -0.02 -0.10 -0.04 2.99 3.04 1vkoA1 SER 322 H 0.07 0.65 -0.29 -0.55 8.46 8.35 1vkoA1 SER 322 HA 0.06 0.05 0.47 -0.75 4.49 4.32 1vkoA1 SER 322 HB2 0.07 0.33 0.29 -0.04 3.95 4.59 1vkoA1 SER 322 HB3 0.09 -0.01 0.20 -0.04 3.93 4.17 1vkoA1 ALA 323 H -0.10 0.55 -0.01 -0.55 8.40 8.30 1vkoA1 ALA 323 HA 0.05 -0.06 0.75 -0.75 4.34 4.32 1vkoA1 ALA 323 HB3 -0.07 0.01 0.13 -0.04 1.41 1.45 1vkoA1 PHE 324 H -0.20 0.53 -0.12 -0.55 8.34 8.01 1vkoA1 PHE 324 HA -0.22 0.05 0.38 -0.75 4.62 4.08 1vkoA1 PHE 324 HB2 -1.40 0.00 -0.02 -0.04 3.15 1.70 1vkoA1 PHE 324 HB3 -0.66 0.06 0.03 -0.04 3.06 2.44 1vkoA1 PHE 324 HD2 -0.86 -0.00 -0.06 -0.04 7.28 6.31 1vkoA1 PHE 324 HE2 -0.73 -0.00 -0.07 -0.04 7.38 6.54 1vkoA1 PHE 324 HZ -2.94 0.00 -0.08 -0.04 7.32 4.26 1vkoA1 VAL 325 H -0.07 0.66 0.09 -0.55 8.24 8.37 1vkoA1 VAL 325 HA -0.30 0.08 0.57 -0.75 4.13 3.73 1vkoA1 VAL 325 HB -0.06 -0.00 0.04 -0.04 2.12 2.06 1vkoA1 VAL 325 HG13 0.08 0.00 0.01 -0.04 0.97 1.02 1vkoA1 VAL 325 HG23 0.00 0.15 0.01 -0.04 0.95 1.07 1vkoA1 ASP 326 H -0.04 0.24 -0.31 -0.55 8.40 7.74 1vkoA1 ASP 326 HA -0.03 0.06 0.50 -0.75 4.63 4.40 1vkoA1 ASP 326 HB2 0.02 0.12 0.17 -0.04 2.71 2.98 1vkoA1 ASP 326 HB3 0.04 0.07 0.13 -0.04 2.70 2.91 1vkoA1 PHE 327 H 0.10 0.49 -0.01 -0.55 8.34 8.37 1vkoA1 PHE 327 HA -0.04 0.01 0.47 -0.75 4.62 4.31 1vkoA1 PHE 327 HB2 -0.03 -0.03 0.13 -0.04 3.15 3.18 1vkoA1 PHE 327 HB3 -0.08 0.09 0.21 -0.04 3.06 3.24 1vkoA1 PHE 327 HD2 -0.08 0.03 -0.00 -0.04 7.28 7.19 1vkoA1 PHE 327 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 1vkoA1 PHE 327 HZ 0.11 -0.01 -0.07 -0.04 7.32 7.31 1vkoA1 LEU 328 H -0.36 0.44 -0.36 -0.55 8.37 7.55 1vkoA1 LEU 328 HA -0.84 0.02 0.37 -0.75 4.35 3.14 1vkoA1 LEU 328 HB2 -0.40 0.08 0.09 -0.04 1.64 1.38 1vkoA1 LEU 328 HB3 -0.34 -0.03 -0.07 -0.04 1.64 1.16 1vkoA1 LEU 328 HG -1.16 0.30 0.05 -0.04 1.64 0.79 1vkoA1 LEU 328 HD13 -0.83 -0.04 -0.11 -0.04 0.93 -0.10 1vkoA1 LEU 328 HD23 -0.60 -0.03 -0.10 -0.04 0.89 0.12 1vkoA1 VAL 329 H -0.16 0.45 -0.08 -0.55 8.24 7.90 1vkoA1 VAL 329 HA -0.06 0.19 0.72 -0.75 4.13 4.24 1vkoA1 VAL 329 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 1vkoA1 VAL 329 HG13 0.07 0.02 -0.04 -0.04 0.97 0.97 1vkoA1 VAL 329 HG23 0.07 0.04 0.04 -0.04 0.95 1.06 1vkoA1 SER 330 H -0.10 0.65 -0.01 -0.55 8.46 8.46 1vkoA1 SER 330 HA -0.03 0.02 0.48 -0.75 4.49 4.20 1vkoA1 SER 330 HB2 -0.04 0.10 0.14 -0.04 3.95 4.10 1vkoA1 SER 330 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 1vkoA1 SER 331 H -0.26 0.39 -0.30 -0.55 8.46 7.74 1vkoA1 SER 331 HA -0.09 0.05 0.52 -0.75 4.49 4.22 1vkoA1 SER 331 HB2 -0.34 0.03 -0.00 -0.04 3.95 3.60 1vkoA1 SER 331 HB3 -0.16 -0.09 0.12 -0.04 3.93 3.75 1vkoA1 GLY 332 H -0.09 0.41 -0.66 -0.55 8.43 7.54 1vkoA1 GLY 332 HA2 -0.04 0.01 0.25 -0.51 4.01 3.72 1vkoA1 GLY 332 HA3 -0.04 0.01 0.49 -0.51 4.01 3.96 1vkoA1 MET 333 H -0.10 0.40 0.13 -0.55 8.47 8.35 1vkoA1 MET 333 HA -0.05 0.14 0.73 -0.75 4.52 4.59 1vkoA1 MET 333 HB2 -0.16 0.21 0.01 -0.04 2.15 2.18 1vkoA1 MET 333 HB3 -0.10 -0.10 -0.24 -0.04 2.03 1.55 1vkoA1 MET 333 HG2 0.02 -0.09 -0.18 -0.04 2.63 2.33 1vkoA1 MET 333 HG3 -0.00 0.05 -0.13 -0.04 2.56 2.43 1vkoA1 MET 333 HE3 -0.10 -0.01 -0.08 -0.04 2.10 1.87 1vkoA1 LYS 334 H -0.08 0.56 0.24 -0.55 8.42 8.58 1vkoA1 LYS 334 HA -0.21 0.18 0.71 -0.75 4.32 4.24 1vkoA1 LYS 334 HB2 -0.26 0.00 0.10 -0.04 1.87 1.67 1vkoA1 LYS 334 HB3 -0.17 -0.15 0.25 -0.04 1.79 1.68 1vkoA1 LYS 334 HG2 -0.46 0.14 -0.16 -0.04 1.46 0.94 1vkoA1 LYS 334 HG3 -1.19 -0.01 -0.08 -0.04 1.46 0.14 1vkoA1 LYS 334 HD2 -0.32 0.13 0.09 -0.04 1.69 1.54 1vkoA1 LYS 334 HD3 -0.20 -0.14 0.04 -0.04 1.68 1.34 1vkoA1 LYS 334 HE2 -0.39 0.12 0.07 -0.04 2.99 2.75 1vkoA1 LYS 334 HE3 -0.15 -0.11 0.05 -0.04 2.99 2.74 1vkoA1 PRO 335 HA 0.06 0.01 0.57 -0.51 4.44 4.57 1vkoA1 PRO 335 HB2 0.16 0.04 0.05 -0.04 2.28 2.48 1vkoA1 PRO 335 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 1vkoA1 PRO 335 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 1vkoA1 PRO 335 HG3 -0.03 -0.02 0.01 -0.04 2.03 1.95 1vkoA1 PRO 335 HD2 0.30 0.09 0.26 -0.04 3.68 4.29 1vkoA1 PRO 335 HD3 0.01 0.51 0.09 -0.04 3.65 4.22 1vkoA1 GLU 336 H 0.06 0.74 0.55 -0.55 8.60 9.39 1vkoA1 GLU 336 HA 0.05 0.20 0.89 -0.75 4.29 4.68 1vkoA1 GLU 336 HB2 0.04 0.05 0.03 -0.04 2.09 2.17 1vkoA1 GLU 336 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 1vkoA1 GLU 336 HG2 -0.01 0.17 -0.03 -0.04 2.34 2.43 1vkoA1 GLU 336 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.13 1vkoA1 SER 337 H 0.03 0.23 0.26 -0.55 8.46 8.44 1vkoA1 SER 337 HA 0.01 0.20 0.82 -0.75 4.49 4.76 1vkoA1 SER 337 HB2 0.03 0.02 -0.26 -0.04 3.95 3.70 1vkoA1 SER 337 HB3 0.03 -0.10 0.09 -0.04 3.93 3.91 1vkoA1 ILE 338 H -0.08 0.90 0.25 -0.55 8.25 8.77 1vkoA1 ILE 338 HA -0.33 0.24 1.00 -0.75 4.18 4.33 1vkoA1 ILE 338 HB -0.65 0.03 0.18 -0.04 1.89 1.41 1vkoA1 ILE 338 HG12 -0.27 0.00 0.02 -0.04 1.49 1.20 1vkoA1 ILE 338 HG13 -0.21 -0.03 -0.32 -0.04 1.21 0.61 1vkoA1 ILE 338 HG23 -0.69 -0.02 -0.11 -0.04 0.93 0.07 1vkoA1 ILE 338 HD13 -0.36 0.00 -0.05 -0.04 0.88 0.43 1vkoA1 VAL 339 H -0.21 0.61 0.28 -0.55 8.24 8.38 1vkoA1 VAL 339 HA -0.13 0.21 1.17 -0.75 4.13 4.63 1vkoA1 VAL 339 HB -0.13 -0.04 0.15 -0.04 2.12 2.06 1vkoA1 VAL 339 HG13 -0.57 -0.01 -0.12 -0.04 0.97 0.23 1vkoA1 VAL 339 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.71 1vkoA1 SER 340 H -0.19 0.78 0.30 -0.55 8.46 8.81 1vkoA1 SER 340 HA -0.11 0.19 1.06 -0.75 4.49 4.87 1vkoA1 SER 340 HB2 0.04 0.02 0.22 -0.04 3.95 4.18 1vkoA1 SER 340 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 1vkoA1 TYR 341 H -0.09 0.69 0.36 -0.55 8.29 8.70 1vkoA1 TYR 341 HA 0.07 0.08 0.96 -0.75 4.56 4.92 1vkoA1 TYR 341 HB2 0.07 -0.00 0.18 -0.04 3.06 3.26 1vkoA1 TYR 341 HB3 0.09 -0.03 0.08 -0.04 2.98 3.07 1vkoA1 TYR 341 HD2 0.06 0.01 -0.03 -0.04 7.15 7.14 1vkoA1 TYR 341 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1vkoA1 ASN 342 H 0.22 0.27 0.23 -0.55 8.53 8.70 1vkoA1 ASN 342 HA 0.04 0.35 0.94 -0.75 4.76 5.33 1vkoA1 ASN 342 HB2 0.12 0.02 0.25 -0.04 2.88 3.24 1vkoA1 ASN 342 HB3 0.06 -0.10 0.06 -0.04 2.79 2.76 1vkoA1 ASN 342 HD21 0.07 -0.06 -0.24 -0.04 7.03 6.75 1vkoA1 ASN 342 HD22 0.12 0.51 -0.08 -0.04 7.74 8.25 1vkoA1 HIS 343 H -0.15 0.48 0.37 -0.55 8.41 8.57 1vkoA1 HIS 343 HA 0.07 0.21 0.60 -0.75 4.63 4.76 1vkoA1 HIS 343 HB2 0.03 -0.01 0.07 -0.04 3.26 3.32 1vkoA1 HIS 343 HB3 0.04 0.04 0.10 -0.04 3.20 3.34 1vkoA1 HIS 343 HD2 0.03 0.00 -0.12 -0.04 6.97 6.84 1vkoA1 HIS 343 HE1 0.07 0.02 -0.04 -0.04 7.75 7.75 1vkoA1 LEU 344 H 0.18 0.58 0.37 -0.55 8.37 8.96 1vkoA1 LEU 344 HA 0.08 0.20 0.46 -0.75 4.35 4.34 1vkoA1 LEU 344 HB2 0.06 0.08 0.13 -0.04 1.64 1.87 1vkoA1 LEU 344 HB3 0.04 0.04 -0.12 -0.04 1.64 1.56 1vkoA1 LEU 344 HG 0.13 -0.17 -0.15 -0.04 1.64 1.41 1vkoA1 LEU 344 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1vkoA1 LEU 344 HD23 0.13 0.06 -0.11 -0.04 0.89 0.92 1vkoA1 GLY 345 H 0.08 0.89 0.23 -0.55 8.43 9.09 1vkoA1 GLY 345 HA2 0.17 0.07 0.64 -0.51 4.01 4.38 1vkoA1 GLY 345 HA3 0.05 0.11 0.36 -0.51 4.01 4.01 1vkoA1 ASN 346 H 0.12 0.04 -0.02 -0.55 8.53 8.12 1vkoA1 ASN 346 HA 0.06 0.31 0.50 -0.75 4.76 4.87 1vkoA1 ASN 346 HB2 0.01 -0.07 0.18 -0.04 2.88 2.96 1vkoA1 ASN 346 HB3 0.01 0.12 -0.14 -0.04 2.79 2.73 1vkoA1 ASN 346 HD21 0.01 0.02 0.08 -0.04 7.03 7.10 1vkoA1 ASN 346 HD22 -0.01 0.06 0.12 -0.04 7.74 7.86 1vkoA1 ASN 347 H 0.00 0.22 0.13 -0.55 8.53 8.34 1vkoA1 ASN 347 HA -0.05 0.19 0.55 -0.75 4.76 4.69 1vkoA1 ASN 347 HB2 -0.02 0.13 0.10 -0.04 2.88 3.05 1vkoA1 ASN 347 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 1vkoA1 ASN 347 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 1vkoA1 ASN 347 HD22 -0.03 -0.05 -0.07 -0.04 7.74 7.55 1vkoA1 ASP 348 H 0.01 0.05 -0.18 -0.55 8.40 7.73 1vkoA1 ASP 348 HA 0.02 0.09 0.49 -0.75 4.63 4.47 1vkoA1 ASP 348 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 1vkoA1 ASP 348 HB3 0.04 -0.03 0.04 -0.04 2.70 2.70 1vkoA1 GLY 349 H 0.04 0.06 -0.33 -0.55 8.43 7.66 1vkoA1 GLY 349 HA2 0.07 0.08 0.19 -0.51 4.01 3.85 1vkoA1 GLY 349 HA3 0.16 0.13 0.07 -0.51 4.01 3.85 1vkoA1 LYS 350 H -0.36 0.38 -0.25 -0.55 8.42 7.64 1vkoA1 LYS 350 HA -1.20 0.07 0.39 -0.75 4.32 2.83 1vkoA1 LYS 350 HB2 -0.87 0.10 0.02 -0.04 1.87 1.08 1vkoA1 LYS 350 HB3 -0.29 0.01 0.05 -0.04 1.79 1.52 1vkoA1 LYS 350 HG2 -0.21 -0.05 -0.11 -0.04 1.46 1.05 1vkoA1 LYS 350 HG3 -0.32 0.01 0.03 -0.04 1.46 1.13 1vkoA1 LYS 350 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1vkoA1 LYS 350 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 1vkoA1 LYS 350 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1vkoA1 LYS 350 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1vkoA1 ASN 351 H -0.12 0.37 -0.40 -0.55 8.53 7.84 1vkoA1 ASN 351 HA -0.03 0.01 0.66 -0.75 4.76 4.65 1vkoA1 ASN 351 HB2 -0.01 0.10 0.16 -0.04 2.88 3.08 1vkoA1 ASN 351 HB3 0.02 0.11 0.15 -0.04 2.79 3.04 1vkoA1 ASN 351 HD21 0.11 0.47 0.07 -0.04 7.03 7.63 1vkoA1 ASN 351 HD22 0.08 -0.07 0.04 -0.04 7.74 7.74 1vkoA1 LEU 352 H 0.00 0.44 -0.10 -0.55 8.37 8.17 1vkoA1 LEU 352 HA 0.10 0.02 0.54 -0.75 4.35 4.26 1vkoA1 LEU 352 HB2 0.11 0.04 -0.02 -0.04 1.64 1.72 1vkoA1 LEU 352 HB3 0.19 -0.01 0.07 -0.04 1.64 1.85 1vkoA1 LEU 352 HG 0.07 0.10 0.03 -0.04 1.64 1.80 1vkoA1 LEU 352 HD13 0.09 -0.04 -0.17 -0.04 0.93 0.77 1vkoA1 LEU 352 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.78 1vkoA1 SER 353 H -0.04 0.15 -0.78 -0.55 8.46 7.24 1vkoA1 SER 353 HA 0.03 0.04 0.53 -0.75 4.49 4.34 1vkoA1 SER 353 HB2 -0.03 0.08 0.06 -0.04 3.95 4.02 1vkoA1 SER 353 HB3 0.03 -0.07 0.01 -0.04 3.93 3.86 1vkoA1 GLU 354 H 0.03 0.29 -0.20 -0.55 8.60 8.17 1vkoA1 GLU 354 HA 0.03 0.19 0.69 -0.75 4.29 4.44 1vkoA1 GLU 354 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 1vkoA1 GLU 354 HB3 0.03 -0.08 0.11 -0.04 1.99 2.01 1vkoA1 GLU 354 HG2 0.02 0.11 -0.02 -0.04 2.34 2.40 1vkoA1 GLU 354 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 1vkoA1 ALA 355 H 0.04 0.15 0.18 -0.55 8.40 8.22 1vkoA1 ALA 355 HA 0.13 0.17 0.13 -0.75 4.34 4.02 1vkoA1 ALA 355 HB3 0.05 0.04 0.12 -0.04 1.41 1.57 1vkoA1 ARG 356 H 0.04 0.11 0.04 -0.55 8.46 8.10 1vkoA1 ARG 356 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1vkoA1 GLN 357 H 0.08 0.10 -0.43 -0.55 8.47 7.67 1vkoA1 GLN 357 HA 0.08 0.14 0.42 -0.75 4.36 4.24 1vkoA1 GLN 357 HB2 0.09 0.12 0.07 -0.04 2.15 2.38 1vkoA1 GLN 357 HB3 0.09 -0.03 -0.14 -0.04 2.02 1.90 1vkoA1 GLN 357 HG2 0.09 -0.03 0.00 -0.04 2.40 2.42 1vkoA1 GLN 357 HG3 0.10 0.10 -0.30 -0.04 2.39 2.24 1vkoA1 GLN 357 HE21 0.05 0.12 -0.44 -0.04 6.97 6.66 1vkoA1 GLN 357 HE22 0.09 0.06 -0.31 -0.04 7.69 7.49 1vkoA1 PHE 358 H 0.20 0.58 0.04 -0.55 8.34 8.61 1vkoA1 PHE 358 HA 0.02 -0.03 0.54 -0.75 4.62 4.39 1vkoA1 PHE 358 HB2 0.02 0.25 0.11 -0.04 3.15 3.49 1vkoA1 PHE 358 HB3 0.01 0.05 0.10 -0.04 3.06 3.17 1vkoA1 PHE 358 HD2 0.01 0.00 -0.01 -0.04 7.28 7.24 1vkoA1 PHE 358 HE2 0.01 -0.05 -0.01 -0.04 7.38 7.30 1vkoA1 PHE 358 HZ 0.00 0.28 0.17 -0.04 7.32 7.72 1vkoA1 ARG 359 H 0.04 0.57 -0.13 -0.55 8.46 8.40 1vkoA1 ARG 359 HA -0.34 0.04 0.54 -0.75 4.34 3.82 1vkoA1 ARG 359 HB2 -0.06 0.03 0.13 -0.04 1.90 1.95 1vkoA1 ARG 359 HB3 -0.22 0.01 -0.06 -0.04 1.80 1.50 1vkoA1 ARG 359 HG2 -0.05 0.01 0.03 -0.04 1.67 1.62 1vkoA1 ARG 359 HG3 -0.06 -0.02 0.00 -0.04 1.67 1.55 1vkoA1 ARG 359 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.05 1vkoA1 ARG 359 HD3 -0.23 -0.00 -0.04 -0.04 3.22 2.91 1vkoA1 SER 360 H -0.05 0.33 -0.17 -0.55 8.46 8.01 1vkoA1 SER 360 HA 0.07 0.01 0.29 -0.75 4.49 4.09 1vkoA1 SER 360 HB2 0.06 0.24 0.16 -0.04 3.95 4.37 1vkoA1 SER 360 HB3 0.12 -0.17 -0.14 -0.04 3.93 3.69 1vkoA1 LYS 361 H -0.09 0.35 -0.26 -0.55 8.42 7.87 1vkoA1 LYS 361 HA -0.05 0.01 0.41 -0.75 4.32 3.94 1vkoA1 LYS 361 HB2 -0.00 -0.06 0.07 -0.04 1.87 1.84 1vkoA1 LYS 361 HB3 -0.10 0.10 0.11 -0.04 1.79 1.87 1vkoA1 LYS 361 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 1vkoA1 LYS 361 HG3 -0.04 0.01 -0.24 -0.04 1.46 1.16 1vkoA1 LYS 361 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1vkoA1 LYS 361 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1vkoA1 LYS 361 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1vkoA1 LYS 361 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 1vkoA1 GLU 362 H -0.59 0.79 0.12 -0.55 8.60 8.37 1vkoA1 GLU 362 HA -0.32 -0.04 0.49 -0.75 4.29 3.67 1vkoA1 GLU 362 HB2 -1.47 0.03 0.13 -0.04 2.09 0.74 1vkoA1 GLU 362 HB3 -0.55 0.03 0.18 -0.04 1.99 1.60 1vkoA1 GLU 362 HG2 -0.23 0.00 -0.20 -0.04 2.34 1.87 1vkoA1 GLU 362 HG3 -0.19 -0.01 0.09 -0.04 2.34 2.19 1vkoA1 ILE 363 H -0.24 0.60 -0.15 -0.55 8.25 7.91 1vkoA1 ILE 363 HA -0.16 0.01 0.39 -0.75 4.18 3.68 1vkoA1 ILE 363 HB -0.12 0.17 0.09 -0.04 1.89 1.99 1vkoA1 ILE 363 HG12 -0.17 -0.04 0.01 -0.04 1.49 1.25 1vkoA1 ILE 363 HG13 -0.25 0.14 0.04 -0.04 1.21 1.10 1vkoA1 ILE 363 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1vkoA1 ILE 363 HD13 -0.36 -0.03 -0.05 -0.04 0.88 0.40 1vkoA1 SER 364 H -0.07 0.32 -0.14 -0.55 8.46 8.02 1vkoA1 SER 364 HA -0.02 0.07 0.35 -0.75 4.49 4.14 1vkoA1 SER 364 HB2 -0.00 -0.01 -0.04 -0.04 3.95 3.86 1vkoA1 SER 364 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 1vkoA1 LYS 365 H -0.08 0.57 -0.07 -0.55 8.42 8.29 1vkoA1 LYS 365 HA 0.01 0.03 0.63 -0.75 4.32 4.24 1vkoA1 LYS 365 HB2 -0.08 0.13 0.10 -0.04 1.87 1.97 1vkoA1 LYS 365 HB3 -0.00 -0.06 -0.03 -0.04 1.79 1.65 1vkoA1 LYS 365 HG2 0.03 -0.12 -0.01 -0.04 1.46 1.32 1vkoA1 LYS 365 HG3 -0.01 0.09 -0.02 -0.04 1.46 1.48 1vkoA1 LYS 365 HD2 0.03 -0.08 -0.11 -0.04 1.69 1.49 1vkoA1 LYS 365 HD3 0.00 0.06 -0.17 -0.04 1.68 1.53 1vkoA1 LYS 365 HE2 0.07 0.09 -0.12 -0.04 2.99 2.98 1vkoA1 LYS 365 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 1vkoA1 SER 366 H -0.18 0.53 -0.17 -0.55 8.46 8.09 1vkoA1 SER 366 HA -0.86 0.01 0.34 -0.75 4.49 3.22 1vkoA1 SER 366 HB2 -0.25 0.13 0.13 -0.04 3.95 3.92 1vkoA1 SER 366 HB3 -0.41 -0.04 0.03 -0.04 3.93 3.47 1vkoA1 SER 367 H -0.06 0.23 -0.53 -0.55 8.46 7.55 1vkoA1 SER 367 HA -0.02 0.07 0.31 -0.75 4.49 4.10 1vkoA1 SER 367 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 1vkoA1 SER 367 HB3 -0.04 0.20 0.10 -0.04 3.93 4.15 1vkoA1 VAL 368 H 0.11 0.26 -0.32 -0.55 8.24 7.74 1vkoA1 VAL 368 HA 0.05 0.10 0.19 -0.75 4.13 3.71 1vkoA1 VAL 368 HB 0.08 -0.04 0.15 -0.04 2.12 2.27 1vkoA1 VAL 368 HG13 0.06 0.02 0.11 -0.04 0.97 1.12 1vkoA1 VAL 368 HG23 0.15 0.03 -0.04 -0.04 0.95 1.05 1vkoA1 VAL 369 H 0.15 0.27 -0.34 -0.55 8.24 7.76 1vkoA1 VAL 369 HA -0.01 0.13 0.87 -0.75 4.13 4.37 1vkoA1 VAL 369 HB -0.02 -0.01 -0.10 -0.04 2.12 1.95 1vkoA1 VAL 369 HG13 0.03 0.04 -0.05 -0.04 0.97 0.95 1vkoA1 VAL 369 HG23 -0.10 -0.01 0.07 -0.04 0.95 0.88 1vkoA1 ASP 370 H 0.00 0.27 -0.10 -0.55 8.40 8.03 1vkoA1 ASP 370 HA -0.06 0.20 0.67 -0.75 4.63 4.68 1vkoA1 ASP 370 HB2 -0.01 0.00 0.18 -0.04 2.71 2.84 1vkoA1 ASP 370 HB3 -0.03 0.02 0.02 -0.04 2.70 2.67 1vkoA1 ASP 371 H -0.02 0.15 0.05 -0.55 8.40 8.03 1vkoA1 ASP 371 HA -0.04 0.13 0.39 -0.75 4.63 4.35 1vkoA1 ASP 371 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 1vkoA1 ASP 371 HB3 -0.02 0.13 0.12 -0.04 2.70 2.89 1vkoA1 MET 372 H -0.05 0.03 -0.50 -0.55 8.47 7.40 1vkoA1 MET 372 HA -0.04 0.13 0.60 -0.75 4.52 4.46 1vkoA1 MET 372 HB2 -0.05 -0.04 -0.02 -0.04 2.15 2.01 1vkoA1 MET 372 HB3 -0.06 0.12 -0.12 -0.04 2.03 1.93 1vkoA1 MET 372 HG2 -0.01 -0.07 -0.04 -0.04 2.63 2.46 1vkoA1 MET 372 HG3 -0.02 -0.02 -0.09 -0.04 2.56 2.39 1vkoA1 MET 372 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1vkoA1 VAL 373 H -0.20 0.28 -0.23 -0.55 8.24 7.54 1vkoA1 VAL 373 HA -0.72 0.08 0.47 -0.75 4.13 3.20 1vkoA1 VAL 373 HB -0.34 0.09 0.16 -0.04 2.12 1.98 1vkoA1 VAL 373 HG13 -0.82 -0.00 -0.33 -0.04 0.97 -0.22 1vkoA1 VAL 373 HG23 -0.76 -0.01 0.06 -0.04 0.95 0.20 1vkoA1 LYS 374 H -0.13 0.29 -0.35 -0.55 8.42 7.69 1vkoA1 LYS 374 HA -0.06 0.11 0.45 -0.75 4.32 4.06 1vkoA1 LYS 374 HB2 -0.06 0.01 0.05 -0.04 1.87 1.84 1vkoA1 LYS 374 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 1vkoA1 LYS 374 HG2 -0.04 0.00 -0.00 -0.04 1.46 1.37 1vkoA1 LYS 374 HG3 -0.07 0.06 -0.02 -0.04 1.46 1.38 1vkoA1 LYS 374 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.54 1vkoA1 LYS 374 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1vkoA1 LYS 374 HE2 -0.05 0.04 -0.08 -0.04 2.99 2.87 1vkoA1 LYS 374 HE3 -0.04 -0.05 -0.46 -0.04 2.99 2.39 1vkoA1 SER 375 H -0.05 0.18 -0.41 -0.55 8.46 7.63 1vkoA1 SER 375 HA -0.01 0.01 0.43 -0.75 4.49 4.16 1vkoA1 SER 375 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 1vkoA1 SER 375 HB3 -0.02 0.10 0.24 -0.04 3.93 4.21 1vkoA1 ASN 376 H 0.04 0.34 -0.64 -0.55 8.53 7.72 1vkoA1 ASN 376 HA 0.04 0.10 0.94 -0.75 4.76 5.09 1vkoA1 ASN 376 HB2 0.07 0.05 -0.22 -0.04 2.88 2.74 1vkoA1 ASN 376 HB3 0.21 0.05 0.12 -0.04 2.79 3.13 1vkoA1 ASN 376 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1vkoA1 ASN 376 HD22 0.03 0.10 -0.05 -0.04 7.74 7.78 1vkoA1 GLN 377 H 0.04 0.19 0.03 -0.55 8.47 8.18 1vkoA1 GLN 377 HA 0.10 0.34 0.44 -0.75 4.36 4.48 1vkoA1 GLN 377 HB2 0.02 -0.04 0.04 -0.04 2.15 2.14 1vkoA1 GLN 377 HB3 0.03 -0.01 0.05 -0.04 2.02 2.04 1vkoA1 GLN 377 HG2 0.05 0.21 0.04 -0.04 2.40 2.66 1vkoA1 GLN 377 HG3 0.03 0.04 -0.11 -0.04 2.39 2.30 1vkoA1 GLN 377 HE21 0.00 -0.10 0.01 -0.04 6.97 6.85 1vkoA1 GLN 377 HE22 0.02 0.14 0.03 -0.04 7.69 7.84 1vkoA1 ILE 378 H 0.03 0.03 -0.21 -0.55 8.25 7.55 1vkoA1 ILE 378 HA 0.00 0.12 0.61 -0.75 4.18 4.17 1vkoA1 ILE 378 HB 0.00 -0.05 0.06 -0.04 1.89 1.87 1vkoA1 ILE 378 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 1vkoA1 ILE 378 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 1vkoA1 ILE 378 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1vkoA1 ILE 378 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 1vkoA1 LEU 379 H -0.00 0.03 -0.15 -0.55 8.37 7.70 1vkoA1 LEU 379 HA -0.17 0.05 0.36 -0.75 4.35 3.83 1vkoA1 LEU 379 HB2 0.02 0.04 0.06 -0.04 1.64 1.73 1vkoA1 LEU 379 HB3 -0.50 0.03 -0.09 -0.04 1.64 1.04 1vkoA1 LEU 379 HG -0.04 -0.10 -0.07 -0.04 1.64 1.39 1vkoA1 LEU 379 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 1vkoA1 LEU 379 HD23 -0.12 0.02 -0.31 -0.04 0.89 0.44 1vkoA1 PHE 380 H 0.15 0.42 -0.18 -0.55 8.34 8.18 1vkoA1 PHE 380 HA -0.01 0.17 0.79 -0.75 4.62 4.82 1vkoA1 PHE 380 HB2 -0.01 0.32 0.22 -0.04 3.15 3.63 1vkoA1 PHE 380 HB3 -0.01 -0.22 0.06 -0.04 3.06 2.85 1vkoA1 PHE 380 HD2 -0.02 0.09 0.01 -0.04 7.28 7.32 1vkoA1 PHE 380 HE2 -0.03 0.04 0.00 -0.04 7.38 7.35 1vkoA1 PHE 380 HZ -0.04 -0.01 0.06 -0.04 7.32 7.29 1vkoA1 PRO 381 HA 0.04 0.25 0.41 -0.51 4.44 4.63 1vkoA1 PRO 381 HB2 0.02 -0.05 0.03 -0.04 2.28 2.23 1vkoA1 PRO 381 HB3 0.01 0.06 0.13 -0.04 2.02 2.19 1vkoA1 PRO 381 HG2 0.00 -0.08 0.09 -0.04 2.03 2.00 1vkoA1 PRO 381 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1vkoA1 PRO 381 HD2 -0.02 0.11 0.14 -0.04 3.68 3.87 1vkoA1 PRO 381 HD3 -0.03 0.41 -0.44 -0.04 3.65 3.55 1vkoA1 ASP 382 H 0.06 0.11 -0.21 -0.55 8.40 7.82 1vkoA1 ASP 382 HA 0.03 0.17 0.56 -0.75 4.63 4.64 1vkoA1 ASP 382 HB2 0.05 -0.02 0.01 -0.04 2.71 2.71 1vkoA1 ASP 382 HB3 0.03 0.00 0.12 -0.04 2.70 2.81 1vkoA1 ALA 383 H 0.11 0.51 -0.55 -0.55 8.40 7.92 1vkoA1 ALA 383 HA 0.05 0.16 0.17 -0.75 4.34 3.97 1vkoA1 ALA 383 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.32 1vkoA1 LYS 384 H 0.12 -0.04 -0.51 -0.55 8.42 7.44 1vkoA1 LYS 384 HA 0.02 0.04 0.61 -0.75 4.32 4.24 1vkoA1 LYS 384 HB2 0.10 -0.06 0.05 -0.04 1.87 1.92 1vkoA1 LYS 384 HB3 0.06 0.07 -0.02 -0.04 1.79 1.87 1vkoA1 LYS 384 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1vkoA1 LYS 384 HG3 0.04 0.16 -0.15 -0.04 1.46 1.47 1vkoA1 LYS 384 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 1vkoA1 LYS 384 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1vkoA1 LYS 384 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1vkoA1 LYS 384 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1vkoA1 ASN 385 H -0.01 0.09 0.15 -0.55 8.53 8.21 1vkoA1 ASN 385 HA -0.12 0.07 0.42 -0.75 4.76 4.38 1vkoA1 ASN 385 HB2 0.02 -0.09 0.07 -0.04 2.88 2.83 1vkoA1 ASN 385 HB3 0.05 0.13 -0.03 -0.04 2.79 2.90 1vkoA1 ASN 385 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.88 1vkoA1 ASN 385 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.72 1vkoA1 PRO 386 HA 0.10 0.11 0.49 -0.51 4.44 4.63 1vkoA1 PRO 386 HB2 0.03 -0.07 -0.63 -0.04 2.28 1.58 1vkoA1 PRO 386 HB3 0.15 0.35 -0.19 -0.04 2.02 2.28 1vkoA1 PRO 386 HG2 -0.07 -0.02 -0.18 -0.04 2.03 1.72 1vkoA1 PRO 386 HG3 0.02 -0.02 -0.13 -0.04 2.03 1.87 1vkoA1 PRO 386 HD2 -0.04 0.02 0.15 -0.04 3.68 3.76 1vkoA1 PRO 386 HD3 0.02 0.19 0.14 -0.04 3.65 3.96 1vkoA1 ASP 387 H 0.05 0.34 0.21 -0.55 8.40 8.45 1vkoA1 ASP 387 HA 0.06 0.02 0.46 -0.75 4.63 4.42 1vkoA1 ASP 387 HB2 0.03 0.02 0.27 -0.04 2.71 2.99 1vkoA1 ASP 387 HB3 0.04 -0.06 0.02 -0.04 2.70 2.66 1vkoA1 TYR 388 H 0.12 0.14 0.13 -0.55 8.29 8.13 1vkoA1 TYR 388 HA -0.05 0.26 0.98 -0.75 4.56 5.00 1vkoA1 TYR 388 HB2 -0.02 0.22 -0.25 -0.04 3.06 2.97 1vkoA1 TYR 388 HB3 -0.02 -0.05 0.14 -0.04 2.98 3.01 1vkoA1 TYR 388 HD2 -0.05 0.05 -0.07 -0.04 7.15 7.04 1vkoA1 TYR 388 HE2 -0.03 -0.10 -0.13 -0.04 6.85 6.55 1vkoA1 CYS 389 H 0.18 0.70 0.39 -0.55 8.50 9.22 1vkoA1 CYS 389 HA 0.01 0.17 0.94 -0.75 4.58 4.96 1vkoA1 CYS 389 HB2 0.03 0.02 -0.12 -0.04 2.97 2.86 1vkoA1 CYS 389 HB3 -0.02 -0.02 0.12 -0.04 2.97 3.00 1vkoA1 VAL 390 H 0.01 0.23 0.17 -0.55 8.24 8.10 1vkoA1 VAL 390 HA 0.01 0.26 1.07 -0.75 4.13 4.71 1vkoA1 VAL 390 HB -0.07 -0.01 0.15 -0.04 2.12 2.15 1vkoA1 VAL 390 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.77 1vkoA1 VAL 390 HG23 -0.15 0.00 -0.27 -0.04 0.95 0.49 1vkoA1 VAL 391 H 0.07 0.79 0.34 -0.55 8.24 8.89 1vkoA1 VAL 391 HA 0.22 0.18 1.03 -0.75 4.13 4.81 1vkoA1 VAL 391 HB 0.38 -0.07 0.16 -0.04 2.12 2.56 1vkoA1 VAL 391 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.91 1vkoA1 VAL 391 HG23 0.20 -0.00 -0.13 -0.04 0.95 0.97 1vkoA1 ILE 392 H 0.13 0.26 0.19 -0.55 8.25 8.28 1vkoA1 ILE 392 HA 0.16 0.23 0.79 -0.75 4.18 4.60 1vkoA1 ILE 392 HB 0.34 0.03 0.08 -0.04 1.89 2.30 1vkoA1 ILE 392 HG12 0.16 -0.01 -0.05 -0.04 1.49 1.54 1vkoA1 ILE 392 HG13 0.28 -0.02 -0.52 -0.04 1.21 0.91 1vkoA1 ILE 392 HG23 0.15 -0.03 -0.21 -0.04 0.93 0.80 1vkoA1 ILE 392 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 1vkoA1 LYS 393 H 0.14 0.54 0.28 -0.55 8.42 8.83 1vkoA1 LYS 393 HA 0.06 0.20 0.98 -0.75 4.32 4.80 1vkoA1 LYS 393 HB2 0.09 0.07 0.11 -0.04 1.87 2.11 1vkoA1 LYS 393 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.73 1vkoA1 LYS 393 HG2 -0.00 0.03 -0.23 -0.04 1.46 1.22 1vkoA1 LYS 393 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1vkoA1 LYS 393 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1vkoA1 LYS 393 HD3 -0.00 0.03 0.17 -0.04 1.68 1.84 1vkoA1 LYS 393 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1vkoA1 LYS 393 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1vkoA1 TYR 394 H 0.16 0.21 0.13 -0.55 8.29 8.24 1vkoA1 TYR 394 HA 0.05 0.19 0.88 -0.75 4.56 4.93 1vkoA1 TYR 394 HB2 0.03 0.16 -0.16 -0.04 3.06 3.05 1vkoA1 TYR 394 HB3 0.02 0.00 0.16 -0.04 2.98 3.11 1vkoA1 TYR 394 HD2 0.03 0.05 -0.06 -0.04 7.15 7.13 1vkoA1 TYR 394 HE2 0.02 0.06 -0.14 -0.04 6.85 6.75 1vkoA1 VAL 395 H 0.03 0.68 0.14 -0.55 8.24 8.54 1vkoA1 VAL 395 HA -0.22 0.21 0.80 -0.75 4.13 4.17 1vkoA1 VAL 395 HB 0.11 -0.06 -0.00 -0.04 2.12 2.12 1vkoA1 VAL 395 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.77 1vkoA1 VAL 395 HG23 -0.16 0.02 -0.21 -0.04 0.95 0.56 1vkoA1 PRO 396 HA -0.14 0.12 0.49 -0.51 4.44 4.40 1vkoA1 PRO 396 HB2 -0.06 0.01 0.08 -0.04 2.28 2.27 1vkoA1 PRO 396 HB3 -0.06 0.08 0.10 -0.04 2.02 2.10 1vkoA1 PRO 396 HG2 -0.21 0.06 0.07 -0.04 2.03 1.91 1vkoA1 PRO 396 HG3 -0.65 0.04 0.04 -0.04 2.03 1.43 1vkoA1 PRO 396 HD2 -0.25 0.10 0.17 -0.04 3.68 3.66 1vkoA1 PRO 396 HD3 -0.78 0.27 -0.14 -0.04 3.65 2.96 1vkoA1 TYR 397 H 0.07 0.08 -0.31 -0.55 8.29 7.57 1vkoA1 TYR 397 HA -0.03 0.09 0.12 -0.75 4.56 3.99 1vkoA1 TYR 397 HB2 -0.04 -0.00 0.05 -0.04 3.06 3.02 1vkoA1 TYR 397 HB3 -0.02 -0.02 0.01 -0.04 2.98 2.90 1vkoA1 TYR 397 HD2 -0.01 -0.01 -0.09 -0.04 7.15 6.99 1vkoA1 TYR 397 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1vkoA1 VAL 398 H 0.11 0.13 -0.17 -0.55 8.24 7.75 1vkoA1 VAL 398 HA -0.05 0.11 0.49 -0.75 4.13 3.92 1vkoA1 VAL 398 HB 0.06 0.18 0.10 -0.04 2.12 2.41 1vkoA1 VAL 398 HG13 0.26 -0.02 -0.03 -0.04 0.97 1.14 1vkoA1 VAL 398 HG23 0.12 0.02 -0.24 -0.04 0.95 0.81 1vkoA1 ALA 399 H -0.01 0.36 -0.36 -0.55 8.40 7.84 1vkoA1 ALA 399 HA 0.01 0.07 0.11 -0.75 4.34 3.78 1vkoA1 ALA 399 HB3 -0.07 0.09 0.01 -0.04 1.41 1.40 1vkoA1 ASP 400 H -0.04 0.34 0.22 -0.55 8.40 8.37 1vkoA1 ASP 400 HA -0.01 -0.09 0.66 -0.75 4.63 4.43 1vkoA1 ASP 400 HB2 -0.06 0.20 0.16 -0.04 2.71 2.97 1vkoA1 ASP 400 HB3 -0.07 0.17 0.08 -0.04 2.70 2.84 1vkoA1 SER 401 H -0.03 0.58 -0.13 -0.55 8.46 8.33 1vkoA1 SER 401 HA -0.04 0.02 0.54 -0.75 4.49 4.25 1vkoA1 SER 401 HB2 -0.04 0.00 0.17 -0.04 3.95 4.04 1vkoA1 SER 401 HB3 -0.02 0.04 0.27 -0.04 3.93 4.18 1vkoA1 LYS 402 H -0.03 0.31 0.25 -0.55 8.42 8.39 1vkoA1 LYS 402 HA -0.05 0.21 0.62 -0.75 4.32 4.34 1vkoA1 LYS 402 HB2 -0.02 -0.00 0.03 -0.04 1.87 1.84 1vkoA1 LYS 402 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.82 1vkoA1 LYS 402 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.35 1vkoA1 LYS 402 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 1vkoA1 LYS 402 HD2 -0.09 0.03 -0.47 -0.04 1.69 1.12 1vkoA1 LYS 402 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 1vkoA1 LYS 402 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.82 1vkoA1 LYS 402 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.93 1vkoA1 ARG 403 H -0.26 0.54 0.41 -0.55 8.46 8.60 1vkoA1 ARG 403 HA -0.26 0.18 0.95 -0.75 4.34 4.46 1vkoA1 ARG 403 HB2 -1.16 -0.10 0.20 -0.04 1.90 0.80 1vkoA1 ARG 403 HB3 -0.30 0.00 -0.02 -0.04 1.80 1.44 1vkoA1 ARG 403 HG2 -0.21 0.15 -0.08 -0.04 1.67 1.48 1vkoA1 ARG 403 HG3 -0.05 -0.05 -0.03 -0.04 1.67 1.50 1vkoA1 ARG 403 HD2 0.15 -0.05 -0.06 -0.04 3.22 3.22 1vkoA1 ARG 403 HD3 -0.08 0.05 -0.06 -0.04 3.22 3.08 1vkoA1 ALA 404 H -0.27 0.53 0.25 -0.55 8.40 8.36 1vkoA1 ALA 404 HA -0.06 0.32 1.02 -0.75 4.34 4.87 1vkoA1 ALA 404 HB3 -0.08 -0.03 0.11 -0.04 1.41 1.38 1vkoA1 MET 405 H 0.06 0.64 0.25 -0.55 8.47 8.88 1vkoA1 MET 405 HA 0.03 0.32 1.12 -0.75 4.52 5.24 1vkoA1 MET 405 HB2 0.23 -0.07 0.10 -0.04 2.15 2.36 1vkoA1 MET 405 HB3 0.22 0.03 0.03 -0.04 2.03 2.27 1vkoA1 MET 405 HG2 0.27 0.06 0.02 -0.04 2.63 2.93 1vkoA1 MET 405 HG3 -0.02 -0.10 -0.45 -0.04 2.56 1.95 1vkoA1 MET 405 HE3 0.14 0.01 -0.05 -0.04 2.10 2.16 1vkoA1 ASP 406 H 0.09 0.56 0.37 -0.55 8.40 8.87 1vkoA1 ASP 406 HA 0.01 0.36 1.26 -0.75 4.63 5.50 1vkoA1 ASP 406 HB2 0.18 -0.06 0.03 -0.04 2.71 2.81 1vkoA1 ASP 406 HB3 0.14 0.05 -0.02 -0.04 2.70 2.82 1vkoA1 GLU 407 H -0.05 0.66 0.40 -0.55 8.60 9.07 1vkoA1 GLU 407 HA 0.21 0.27 0.95 -0.75 4.29 4.96 1vkoA1 GLU 407 HB2 0.11 -0.03 0.00 -0.04 2.09 2.13 1vkoA1 GLU 407 HB3 0.05 -0.07 0.15 -0.04 1.99 2.08 1vkoA1 GLU 407 HG2 0.15 0.08 -0.19 -0.04 2.34 2.33 1vkoA1 GLU 407 HG3 0.13 -0.01 -0.00 -0.04 2.34 2.43 1vkoA1 TYR 408 H 0.52 0.69 0.30 -0.55 8.29 9.25 1vkoA1 TYR 408 HA 0.12 0.30 1.14 -0.75 4.56 5.37 1vkoA1 TYR 408 HB2 0.45 -0.05 0.18 -0.04 3.06 3.60 1vkoA1 TYR 408 HB3 0.18 0.04 0.03 -0.04 2.98 3.19 1vkoA1 TYR 408 HD2 0.11 0.03 -0.11 -0.04 7.15 7.14 1vkoA1 TYR 408 HE2 0.13 -0.01 -0.09 -0.04 6.85 6.84 1vkoA1 ILE 409 H 0.14 0.62 0.33 -0.55 8.25 8.79 1vkoA1 ILE 409 HA 0.19 0.25 1.08 -0.75 4.18 4.95 1vkoA1 ILE 409 HB 0.07 -0.06 0.15 -0.04 1.89 2.01 1vkoA1 ILE 409 HG12 0.10 0.01 -0.10 -0.04 1.49 1.46 1vkoA1 ILE 409 HG13 0.11 -0.08 -0.39 -0.04 1.21 0.82 1vkoA1 ILE 409 HG23 0.06 0.01 -0.17 -0.04 0.93 0.78 1vkoA1 ILE 409 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.80 1vkoA1 CYS 410 H 0.15 0.63 0.33 -0.55 8.50 9.06 1vkoA1 CYS 410 HA 0.06 0.22 1.03 -0.75 4.58 5.14 1vkoA1 CYS 410 HB2 0.18 -0.04 -0.05 -0.04 2.97 3.01 1vkoA1 CYS 410 HB3 0.05 0.10 -0.28 -0.04 2.97 2.80 1vkoA1 SER 411 H -0.01 0.71 0.31 -0.55 8.46 8.91 1vkoA1 SER 411 HA 0.00 0.21 0.94 -0.75 4.49 4.89 1vkoA1 SER 411 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 1vkoA1 SER 411 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.96 1vkoA1 ILE 412 H 0.01 0.52 -0.02 -0.55 8.25 8.21 1vkoA1 ILE 412 HA 0.03 0.21 0.71 -0.75 4.18 4.38 1vkoA1 ILE 412 HB 0.07 -0.09 0.07 -0.04 1.89 1.90 1vkoA1 ILE 412 HG12 0.03 -0.04 -0.58 -0.04 1.49 0.86 1vkoA1 ILE 412 HG13 0.06 0.10 -0.34 -0.04 1.21 0.99 1vkoA1 ILE 412 HG23 0.05 0.00 -0.33 -0.04 0.93 0.61 1vkoA1 ILE 412 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.71 1vkoA1 PHE 413 H 0.19 0.14 0.08 -0.55 8.34 8.19 1vkoA1 PHE 413 HA -0.02 0.02 0.47 -0.75 4.62 4.34 1vkoA1 PHE 413 HB2 -0.01 0.06 0.15 -0.04 3.15 3.30 1vkoA1 PHE 413 HB3 -0.01 -0.02 0.08 -0.04 3.06 3.07 1vkoA1 PHE 413 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 1vkoA1 PHE 413 HE2 -0.01 0.00 0.00 -0.04 7.38 7.34 1vkoA1 PHE 413 HZ -0.01 -0.00 0.00 -0.04 7.32 7.27 1vkoA1 MET 414 H -0.35 0.15 0.22 -0.55 8.47 7.94 1vkoA1 MET 414 HA -0.31 0.04 0.39 -0.75 4.52 3.88 1vkoA1 MET 414 HB2 -0.38 0.11 -0.22 -0.04 2.15 1.63 1vkoA1 MET 414 HB3 -0.27 0.01 0.21 -0.04 2.03 1.95 1vkoA1 MET 414 HG2 -1.97 -0.05 -0.04 -0.04 2.63 0.53 1vkoA1 MET 414 HG3 -0.65 0.01 -0.03 -0.04 2.56 1.85 1vkoA1 MET 414 HE3 -0.15 0.00 0.03 -0.04 2.10 1.94 1vkoA1 GLY 415 H -0.09 0.25 -0.12 -0.55 8.43 7.93 1vkoA1 GLY 415 HA2 -0.05 0.03 0.31 -0.51 4.01 3.80 1vkoA1 GLY 415 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 1vkoA1 GLY 416 H -0.04 0.31 -0.82 -0.55 8.43 7.33 1vkoA1 GLY 416 HA2 -0.01 0.02 0.59 -0.51 4.01 4.10 1vkoA1 GLY 416 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 1vkoA1 LYS 417 H 0.01 0.17 0.18 -0.55 8.42 8.23 1vkoA1 LYS 417 HA 0.02 0.27 0.93 -0.75 4.32 4.79 1vkoA1 LYS 417 HB2 0.01 -0.02 0.02 -0.04 1.87 1.83 1vkoA1 LYS 417 HB3 0.01 -0.07 -0.07 -0.04 1.79 1.62 1vkoA1 LYS 417 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 1vkoA1 LYS 417 HG3 0.03 0.05 -0.00 -0.04 1.46 1.49 1vkoA1 LYS 417 HD2 0.01 -0.07 -0.12 -0.04 1.69 1.48 1vkoA1 LYS 417 HD3 0.01 0.12 0.14 -0.04 1.68 1.91 1vkoA1 LYS 417 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.88 1vkoA1 LYS 417 HE3 -0.00 0.01 -0.31 -0.04 2.99 2.65 1vkoA1 GLN 418 H 0.04 0.62 0.21 -0.55 8.47 8.79 1vkoA1 GLN 418 HA -0.07 0.12 0.76 -0.75 4.36 4.42 1vkoA1 GLN 418 HB2 -0.01 0.02 -0.12 -0.04 2.15 1.99 1vkoA1 GLN 418 HB3 0.07 -0.02 0.01 -0.04 2.02 2.04 1vkoA1 GLN 418 HG2 -0.77 -0.02 -0.32 -0.04 2.40 1.25 1vkoA1 GLN 418 HG3 -0.32 0.01 -0.01 -0.04 2.39 2.03 1vkoA1 GLN 418 HE21 0.08 0.00 -0.06 -0.04 6.97 6.95 1vkoA1 GLN 418 HE22 -0.30 0.01 -0.06 -0.04 7.69 7.29 1vkoA1 THR 419 H -0.12 0.22 0.12 -0.55 8.28 7.95 1vkoA1 THR 419 HA 0.15 0.34 1.11 -0.75 4.39 5.23 1vkoA1 THR 419 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1vkoA1 THR 419 HG23 0.10 -0.00 -0.15 -0.04 1.22 1.13 1vkoA1 PHE 420 H 0.53 0.75 0.34 -0.55 8.34 9.41 1vkoA1 PHE 420 HA 0.12 0.16 0.93 -0.75 4.62 5.07 1vkoA1 PHE 420 HB2 0.31 -0.10 0.14 -0.04 3.15 3.46 1vkoA1 PHE 420 HB3 0.10 0.03 -0.01 -0.04 3.06 3.13 1vkoA1 PHE 420 HD2 0.21 0.06 -0.05 -0.04 7.28 7.47 1vkoA1 PHE 420 HE2 0.21 0.02 -0.12 -0.04 7.38 7.44 1vkoA1 PHE 420 HZ 0.21 0.03 -0.11 -0.04 7.32 7.40 1vkoA1 VAL 421 H 0.15 0.21 0.13 -0.55 8.24 8.18 1vkoA1 VAL 421 HA 0.19 0.25 1.06 -0.75 4.13 4.87 1vkoA1 VAL 421 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 1vkoA1 VAL 421 HG13 0.10 0.00 -0.07 -0.04 0.97 0.97 1vkoA1 VAL 421 HG23 0.10 0.00 -0.06 -0.04 0.95 0.94 1vkoA1 VAL 422 H 0.12 0.63 0.34 -0.55 8.24 8.78 1vkoA1 VAL 422 HA 0.00 0.16 0.93 -0.75 4.13 4.48 1vkoA1 VAL 422 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 1vkoA1 VAL 422 HG13 -0.35 -0.01 -0.20 -0.04 0.97 0.36 1vkoA1 VAL 422 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.53 1vkoA1 HIS 423 H 0.04 0.23 0.18 -0.55 8.41 8.32 1vkoA1 HIS 423 HA -0.02 0.30 0.95 -0.75 4.63 5.11 1vkoA1 HIS 423 HB2 0.01 0.02 -0.01 -0.04 3.26 3.24 1vkoA1 HIS 423 HB3 -0.02 -0.00 0.12 -0.04 3.20 3.26 1vkoA1 HIS 423 HD2 -0.03 -0.04 -0.29 -0.04 6.97 6.58 1vkoA1 HIS 423 HE1 0.03 -0.01 -0.09 -0.04 7.75 7.63 1vkoA1 ASN 424 H -0.45 0.52 0.22 -0.55 8.53 8.27 1vkoA1 ASN 424 HA -0.12 0.17 0.81 -0.75 4.76 4.87 1vkoA1 ASN 424 HB2 -0.23 0.02 -0.14 -0.04 2.88 2.49 1vkoA1 ASN 424 HB3 -0.18 -0.09 0.19 -0.04 2.79 2.67 1vkoA1 ASN 424 HD21 -0.10 0.04 -0.21 -0.04 7.03 6.72 1vkoA1 ASN 424 HD22 -0.14 -0.05 -0.17 -0.04 7.74 7.34 1vkoA1 THR 425 H -0.04 0.21 0.13 -0.55 8.28 8.04 1vkoA1 THR 425 HA -0.08 0.19 0.63 -0.75 4.39 4.38 1vkoA1 THR 425 HB 0.00 -0.00 0.20 -0.04 4.32 4.48 1vkoA1 THR 425 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 1vkoA1 CYS 426 H -0.08 0.73 0.28 -0.55 8.50 8.88 1vkoA1 CYS 426 HA -0.05 0.15 0.72 -0.75 4.58 4.65 1vkoA1 CYS 426 HB2 -0.05 -0.02 0.14 -0.04 2.97 3.00 1vkoA1 CYS 426 HB3 -0.04 -0.07 -0.06 -0.04 2.97 2.76 1vkoA1 GLU 427 H -0.03 0.29 0.04 -0.55 8.60 8.34 1vkoA1 GLU 427 HA -0.05 0.17 0.64 -0.75 4.29 4.30 1vkoA1 GLU 427 HB2 -0.04 -0.00 0.19 -0.04 2.09 2.20 1vkoA1 GLU 427 HB3 -0.05 -0.00 0.11 -0.04 1.99 2.00 1vkoA1 GLU 427 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 1vkoA1 GLU 427 HG3 -0.01 0.06 0.02 -0.04 2.34 2.36 1vkoA1 ASP 428 H -0.04 0.61 0.39 -0.55 8.40 8.81 1vkoA1 ASP 428 HA -0.04 0.02 0.06 -0.75 4.63 3.92 1vkoA1 ASP 428 HB2 -0.03 0.03 0.27 -0.04 2.71 2.94 1vkoA1 ASP 428 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1vkoA1 SER 429 H -0.08 0.17 -0.10 -0.55 8.46 7.90 1vkoA1 SER 429 HA -0.12 -0.02 0.36 -0.75 4.49 3.96 1vkoA1 SER 429 HB2 -0.16 0.05 0.01 -0.04 3.95 3.82 1vkoA1 SER 429 HB3 -0.18 0.11 -0.09 -0.04 3.93 3.73 1vkoA1 LEU 430 H -0.10 0.19 -0.19 -0.55 8.37 7.72 1vkoA1 LEU 430 HA -0.09 0.09 0.46 -0.75 4.35 4.06 1vkoA1 LEU 430 HB2 -0.05 0.06 0.10 -0.04 1.64 1.71 1vkoA1 LEU 430 HB3 -0.02 0.05 0.03 -0.04 1.64 1.66 1vkoA1 LEU 430 HG -0.14 -0.12 -0.02 -0.04 1.64 1.31 1vkoA1 LEU 430 HD13 -0.04 0.02 -0.00 -0.04 0.93 0.86 1vkoA1 LEU 430 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 1vkoA1 LEU 431 H -0.07 0.29 -0.29 -0.55 8.37 7.75 1vkoA1 LEU 431 HA -0.05 0.18 0.72 -0.75 4.35 4.45 1vkoA1 LEU 431 HB2 -0.05 -0.06 -0.02 -0.04 1.64 1.47 1vkoA1 LEU 431 HB3 -0.05 -0.00 -0.06 -0.04 1.64 1.49 1vkoA1 LEU 431 HG -0.04 -0.05 -0.13 -0.04 1.64 1.38 1vkoA1 LEU 431 HD13 -0.04 -0.04 -0.21 -0.04 0.93 0.60 1vkoA1 LEU 431 HD23 -0.03 0.09 0.04 -0.04 0.89 0.95 1vkoA1 ALA 432 H -0.14 0.52 0.02 -0.55 8.40 8.25 1vkoA1 ALA 432 HA -0.33 0.04 0.23 -0.75 4.34 3.53 1vkoA1 ALA 432 HB3 -0.33 -0.04 0.05 -0.04 1.41 1.06 1vkoA1 SER 433 H -0.24 0.55 0.03 -0.55 8.46 8.26 1vkoA1 SER 433 HA -0.41 -0.04 0.39 -0.75 4.49 3.68 1vkoA1 SER 433 HB2 -0.22 0.13 0.04 -0.04 3.95 3.85 1vkoA1 SER 433 HB3 -0.37 -0.02 -0.00 -0.04 3.93 3.49 1vkoA1 PRO 434 HA -0.13 0.01 0.32 -0.51 4.44 4.13 1vkoA1 PRO 434 HB2 0.01 0.19 -0.28 -0.04 2.28 2.15 1vkoA1 PRO 434 HB3 0.12 0.06 -0.18 -0.04 2.02 1.97 1vkoA1 PRO 434 HG2 -0.07 0.29 -0.06 -0.04 2.03 2.16 1vkoA1 PRO 434 HG3 0.02 0.17 0.01 -0.04 2.03 2.19 1vkoA1 PRO 434 HD2 -0.16 -0.06 -0.47 -0.04 3.68 2.95 1vkoA1 PRO 434 HD3 -0.08 0.09 0.02 -0.04 3.65 3.64 1vkoA1 LEU 435 H -0.24 0.33 -0.64 -0.55 8.37 7.27 1vkoA1 LEU 435 HA -0.05 -0.03 0.46 -0.75 4.35 3.97 1vkoA1 LEU 435 HB2 -0.32 0.28 0.17 -0.04 1.64 1.72 1vkoA1 LEU 435 HB3 -0.08 -0.08 0.00 -0.04 1.64 1.44 1vkoA1 LEU 435 HG 0.02 -0.05 0.07 -0.04 1.64 1.64 1vkoA1 LEU 435 HD13 -0.04 0.08 0.04 -0.04 0.93 0.97 1vkoA1 LEU 435 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 1vkoA1 ILE 436 H -0.39 0.46 0.04 -0.55 8.25 7.81 1vkoA1 ILE 436 HA -0.01 -0.01 0.56 -0.75 4.18 3.97 1vkoA1 ILE 436 HB -0.36 0.16 0.18 -0.04 1.89 1.83 1vkoA1 ILE 436 HG12 0.07 -0.05 -0.07 -0.04 1.49 1.40 1vkoA1 ILE 436 HG13 -0.64 0.08 -0.04 -0.04 1.21 0.57 1vkoA1 ILE 436 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 1vkoA1 ILE 436 HD13 -0.16 -0.03 -0.13 -0.04 0.88 0.52 1vkoA1 TYR 437 H -0.36 0.43 -0.20 -0.55 8.29 7.62 1vkoA1 TYR 437 HA -0.04 0.05 0.29 -0.75 4.56 4.11 1vkoA1 TYR 437 HB2 -0.08 0.10 0.11 -0.04 3.06 3.14 1vkoA1 TYR 437 HB3 -0.13 -0.03 0.02 -0.04 2.98 2.81 1vkoA1 TYR 437 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.00 1vkoA1 TYR 437 HE2 0.15 0.03 -0.08 -0.04 6.85 6.92 1vkoA1 ASP 438 H 0.02 0.45 -0.10 -0.55 8.40 8.22 1vkoA1 ASP 438 HA 0.02 0.03 0.32 -0.75 4.63 4.25 1vkoA1 ASP 438 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 1vkoA1 ASP 438 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.65 1vkoA1 LEU 439 H 0.04 0.59 -0.19 -0.55 8.37 8.26 1vkoA1 LEU 439 HA 0.03 0.03 0.38 -0.75 4.35 4.03 1vkoA1 LEU 439 HB2 0.09 0.06 0.10 -0.04 1.64 1.85 1vkoA1 LEU 439 HB3 0.06 -0.06 -0.08 -0.04 1.64 1.53 1vkoA1 LEU 439 HG 0.09 0.05 0.04 -0.04 1.64 1.78 1vkoA1 LEU 439 HD13 0.27 -0.02 -0.14 -0.04 0.93 0.99 1vkoA1 LEU 439 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1vkoA1 ALA 440 H 0.06 0.51 -0.18 -0.55 8.40 8.24 1vkoA1 ALA 440 HA 0.07 -0.01 0.26 -0.75 4.34 3.90 1vkoA1 ALA 440 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 1vkoA1 ILE 441 H 0.04 0.31 -0.53 -0.55 8.25 7.52 1vkoA1 ILE 441 HA 0.02 0.01 0.08 -0.75 4.18 3.55 1vkoA1 ILE 441 HB 0.02 0.02 0.12 -0.04 1.89 2.01 1vkoA1 ILE 441 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.22 1vkoA1 ILE 441 HG13 0.02 0.02 -0.07 -0.04 1.21 1.14 1vkoA1 ILE 441 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 1vkoA1 ILE 441 HD13 -0.06 -0.01 -0.26 -0.04 0.88 0.51 1vkoA1 LEU 442 H 0.01 0.68 0.01 -0.55 8.37 8.52 1vkoA1 LEU 442 HA 0.02 0.07 0.49 -0.75 4.35 4.17 1vkoA1 LEU 442 HB2 -0.02 0.06 0.07 -0.04 1.64 1.70 1vkoA1 LEU 442 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1vkoA1 LEU 442 HG 0.00 0.01 0.06 -0.04 1.64 1.67 1vkoA1 LEU 442 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1vkoA1 LEU 442 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1vkoA1 THR 443 H -0.01 0.46 -0.44 -0.55 8.28 7.74 1vkoA1 THR 443 HA -0.17 0.02 0.49 -0.75 4.39 3.97 1vkoA1 THR 443 HB 0.02 0.17 0.10 -0.04 4.32 4.57 1vkoA1 THR 443 HG23 -0.11 -0.02 -0.14 -0.04 1.22 0.91 1vkoA1 GLU 444 H 0.02 0.53 -0.01 -0.55 8.60 8.59 1vkoA1 GLU 444 HA 0.06 0.05 0.38 -0.75 4.29 4.03 1vkoA1 GLU 444 HB2 0.06 0.01 0.05 -0.04 2.09 2.17 1vkoA1 GLU 444 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 1vkoA1 GLU 444 HG2 0.08 -0.01 -0.00 -0.04 2.34 2.37 1vkoA1 GLU 444 HG3 0.05 0.04 -0.07 -0.04 2.34 2.31 1vkoA1 LEU 445 H 0.00 0.37 -0.32 -0.55 8.37 7.87 1vkoA1 LEU 445 HA -0.00 0.12 0.45 -0.75 4.35 4.17 1vkoA1 LEU 445 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 1vkoA1 LEU 445 HB3 0.00 0.01 0.16 -0.04 1.64 1.77 1vkoA1 LEU 445 HG -0.02 -0.01 -0.39 -0.04 1.64 1.17 1vkoA1 LEU 445 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.81 1vkoA1 LEU 445 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1vkoA1 ALA 446 H -0.07 0.55 -0.09 -0.55 8.40 8.24 1vkoA1 ALA 446 HA -0.04 -0.01 0.42 -0.75 4.34 3.94 1vkoA1 ALA 446 HB3 -0.32 -0.01 0.12 -0.04 1.41 1.17 1vkoA1 SER 447 H 0.02 0.37 -0.46 -0.55 8.46 7.84 1vkoA1 SER 447 HA 0.34 0.02 0.42 -0.75 4.49 4.51 1vkoA1 SER 447 HB2 0.25 -0.04 0.16 -0.04 3.95 4.28 1vkoA1 SER 447 HB3 0.10 0.01 0.13 -0.04 3.93 4.12 1vkoA1 ARG 448 H 0.02 0.48 -0.61 -0.55 8.46 7.80 1vkoA1 ARG 448 HA 0.02 0.08 0.80 -0.75 4.34 4.48 1vkoA1 ARG 448 HB2 -0.00 0.18 0.18 -0.04 1.90 2.22 1vkoA1 ARG 448 HB3 -0.01 -0.08 0.21 -0.04 1.80 1.87 1vkoA1 ARG 448 HG2 0.02 -0.09 0.04 -0.04 1.67 1.60 1vkoA1 ARG 448 HG3 0.03 0.03 -0.07 -0.04 1.67 1.62 1vkoA1 ARG 448 HD2 -0.00 0.25 -0.24 -0.04 3.22 3.19 1vkoA1 ARG 448 HD3 0.01 0.05 -0.10 -0.04 3.22 3.15 1vkoA1 VAL 449 H -0.05 0.45 -0.07 -0.55 8.24 8.02 1vkoA1 VAL 449 HA -0.06 0.30 1.16 -0.75 4.13 4.78 1vkoA1 VAL 449 HB -0.44 -0.03 0.17 -0.04 2.12 1.78 1vkoA1 VAL 449 HG13 -0.22 -0.03 -0.05 -0.04 0.97 0.63 1vkoA1 VAL 449 HG23 -0.07 0.04 -0.08 -0.04 0.95 0.80 1vkoA1 SER 450 H 0.06 0.69 0.46 -0.55 8.46 9.12 1vkoA1 SER 450 HA 0.05 0.18 0.60 -0.75 4.49 4.57 1vkoA1 SER 450 HB2 0.16 -0.10 -0.14 -0.04 3.95 3.83 1vkoA1 SER 450 HB3 0.06 0.09 -0.21 -0.04 3.93 3.83 1vkoA1 TYR 451 H 0.11 0.63 0.39 -0.55 8.29 8.88 1vkoA1 TYR 451 HA 0.18 0.41 1.00 -0.75 4.56 5.39 1vkoA1 TYR 451 HB2 0.16 -0.07 0.05 -0.04 3.06 3.16 1vkoA1 TYR 451 HB3 0.44 0.02 -0.23 -0.04 2.98 3.17 1vkoA1 TYR 451 HD2 0.17 0.05 -0.14 -0.04 7.15 7.19 1vkoA1 TYR 451 HE2 0.22 0.09 -0.31 -0.04 6.85 6.80 1vkoA1 LYS 452 H -0.17 0.23 0.28 -0.55 8.42 8.21 1vkoA1 LYS 452 HA -0.74 0.12 0.55 -0.75 4.32 3.49 1vkoA1 LYS 452 HB2 -0.31 -0.02 0.21 -0.04 1.87 1.71 1vkoA1 LYS 452 HB3 -0.27 0.02 -0.04 -0.04 1.79 1.45 1vkoA1 LYS 452 HG2 -0.67 -0.01 -0.23 -0.04 1.46 0.51 1vkoA1 LYS 452 HG3 -1.15 0.05 -0.12 -0.04 1.46 0.19 1vkoA1 LYS 452 HD2 -0.11 0.03 -0.06 -0.04 1.69 1.51 1vkoA1 LYS 452 HD3 -0.16 -0.03 -0.07 -0.04 1.68 1.38 1vkoA1 LYS 452 HE2 -0.09 -0.16 -0.05 -0.04 2.99 2.65 1vkoA1 LYS 452 HE3 0.03 0.06 -0.14 -0.04 2.99 2.90 1vkoA1 VAL 453 H -0.39 0.38 0.34 -0.55 8.24 8.02 1vkoA1 VAL 453 HA -0.14 0.19 0.95 -0.75 4.13 4.36 1vkoA1 VAL 453 HB -0.18 -0.03 0.18 -0.04 2.12 2.06 1vkoA1 VAL 453 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 1vkoA1 VAL 453 HG23 -0.32 0.03 -0.02 -0.04 0.95 0.60 1vkoA1 ASP 454 H -0.13 0.13 0.09 -0.55 8.40 7.94 1vkoA1 ASP 454 HA -0.08 0.27 0.94 -0.75 4.63 5.01 1vkoA1 ASP 454 HB2 -0.05 -0.03 0.02 -0.04 2.71 2.61 1vkoA1 ASP 454 HB3 -0.04 -0.01 0.23 -0.04 2.70 2.84 1vkoA1 ASP 455 H -0.13 0.21 -0.13 -0.55 8.40 7.80 1vkoA1 ASP 455 HA -0.06 0.03 0.30 -0.75 4.63 4.13 1vkoA1 ASP 455 HB2 -0.03 0.41 0.40 -0.04 2.71 3.44 1vkoA1 ASP 455 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1vkoA1 GLU 456 H -0.09 -0.00 -0.41 -0.55 8.60 7.55 1vkoA1 GLU 456 HA 0.06 0.22 0.75 -0.75 4.29 4.56 1vkoA1 GLU 456 HB2 -0.04 -0.06 -0.01 -0.04 2.09 1.94 1vkoA1 GLU 456 HB3 0.01 0.10 0.08 -0.04 1.99 2.14 1vkoA1 GLU 456 HG2 -0.01 -0.02 -0.29 -0.04 2.34 1.98 1vkoA1 GLU 456 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1vkoA1 TYR 457 H 0.20 0.18 0.10 -0.55 8.29 8.22 1vkoA1 TYR 457 HA -0.12 0.19 0.73 -0.75 4.56 4.61 1vkoA1 TYR 457 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 1vkoA1 TYR 457 HB3 -0.03 0.07 -0.13 -0.04 2.98 2.84 1vkoA1 TYR 457 HD2 -0.00 -0.02 -0.31 -0.04 7.15 6.78 1vkoA1 TYR 457 HE2 0.02 0.06 -0.27 -0.04 6.85 6.62 1vkoA1 LYS 458 H -0.25 0.62 0.41 -0.55 8.42 8.64 1vkoA1 LYS 458 HA -0.03 0.21 0.91 -0.75 4.32 4.66 1vkoA1 LYS 458 HB2 -0.43 -0.05 0.09 -0.04 1.87 1.44 1vkoA1 LYS 458 HB3 -0.05 0.18 0.06 -0.04 1.79 1.93 1vkoA1 LYS 458 HG2 -0.05 0.08 -0.02 -0.04 1.46 1.43 1vkoA1 LYS 458 HG3 -0.12 -0.11 -0.37 -0.04 1.46 0.81 1vkoA1 LYS 458 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1vkoA1 LYS 458 HD3 -0.12 -0.10 -0.00 -0.04 1.68 1.43 1vkoA1 LYS 458 HE2 0.02 0.14 -0.01 -0.04 2.99 3.10 1vkoA1 LYS 458 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1vkoA1 PRO 459 HA 0.06 0.23 0.84 -0.51 4.44 5.06 1vkoA1 PRO 459 HB2 0.11 0.12 0.00 -0.04 2.28 2.47 1vkoA1 PRO 459 HB3 0.05 0.11 0.15 -0.04 2.02 2.29 1vkoA1 PRO 459 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 1vkoA1 PRO 459 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1vkoA1 PRO 459 HD2 0.01 0.01 0.27 -0.04 3.68 3.93 1vkoA1 PRO 459 HD3 0.02 0.16 0.15 -0.04 3.65 3.93 1vkoA1 PHE 460 H 0.00 0.20 0.10 -0.55 8.34 8.09 1vkoA1 PHE 460 HA 0.27 -0.02 0.44 -0.75 4.62 4.55 1vkoA1 PHE 460 HB2 0.26 0.07 0.01 -0.04 3.15 3.45 1vkoA1 PHE 460 HB3 0.13 -0.08 0.06 -0.04 3.06 3.14 1vkoA1 PHE 460 HD2 -0.08 -0.01 -0.02 -0.04 7.28 7.13 1vkoA1 PHE 460 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.16 1vkoA1 PHE 460 HZ -0.20 0.01 -0.07 -0.04 7.32 7.02 1vkoA1 HIS 461 H 0.39 0.02 0.09 -0.55 8.41 8.37 1vkoA1 HIS 461 HA 0.20 0.07 0.47 -0.75 4.63 4.60 1vkoA1 HIS 461 HB2 0.13 0.03 0.15 -0.04 3.26 3.52 1vkoA1 HIS 461 HB3 0.13 0.03 0.03 -0.04 3.20 3.34 1vkoA1 HIS 461 HD2 0.08 0.06 0.05 -0.04 6.97 7.11 1vkoA1 HIS 461 HE1 0.07 -0.01 0.02 -0.04 7.75 7.79 1vkoA1 SER 462 H -0.25 0.09 0.12 -0.55 8.46 7.87 1vkoA1 SER 462 HA 0.16 0.19 0.33 -0.75 4.49 4.42 1vkoA1 SER 462 HB2 0.08 -0.17 0.01 -0.04 3.95 3.84 1vkoA1 SER 462 HB3 0.10 0.13 0.06 -0.04 3.93 4.18 1vkoA1 VAL 463 H 0.87 0.04 -0.28 -0.55 8.24 8.32 1vkoA1 VAL 463 HA 0.21 0.09 0.49 -0.75 4.13 4.17 1vkoA1 VAL 463 HB 0.01 -0.04 0.04 -0.04 2.12 2.10 1vkoA1 VAL 463 HG13 0.04 0.00 -0.50 -0.04 0.97 0.47 1vkoA1 VAL 463 HG23 0.20 -0.00 -0.12 -0.04 0.95 0.98 1vkoA1 LEU 464 H 0.15 0.63 0.26 -0.55 8.37 8.87 1vkoA1 LEU 464 HA 0.03 0.10 0.59 -0.75 4.35 4.32 1vkoA1 LEU 464 HB2 -0.19 -0.05 -0.00 -0.04 1.64 1.36 1vkoA1 LEU 464 HB3 -0.15 0.19 -0.05 -0.04 1.64 1.58 1vkoA1 LEU 464 HG -0.16 -0.15 0.00 -0.04 1.64 1.29 1vkoA1 LEU 464 HD13 -0.81 0.02 -0.03 -0.04 0.93 0.07 1vkoA1 LEU 464 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1vkoA1 SER 465 H -0.03 0.39 0.33 -0.55 8.46 8.60 1vkoA1 SER 465 HA -0.03 0.14 0.41 -0.75 4.49 4.26 1vkoA1 SER 465 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1vkoA1 SER 465 HB3 -0.04 0.08 0.16 -0.04 3.93 4.09 1vkoA1 ILE 466 H -0.11 0.15 -0.23 -0.55 8.25 7.51 1vkoA1 ILE 466 HA -0.10 0.07 0.44 -0.75 4.18 3.84 1vkoA1 ILE 466 HB -0.12 0.01 0.06 -0.04 1.89 1.80 1vkoA1 ILE 466 HG12 -0.15 -0.03 -0.07 -0.04 1.49 1.20 1vkoA1 ILE 466 HG13 -0.10 0.03 -0.28 -0.04 1.21 0.82 1vkoA1 ILE 466 HG23 -0.23 0.01 -0.01 -0.04 0.93 0.66 1vkoA1 ILE 466 HD13 -0.09 0.03 -0.06 -0.04 0.88 0.71 1vkoA1 LEU 467 H -0.05 0.36 -0.59 -0.55 8.37 7.54 1vkoA1 LEU 467 HA -0.03 0.10 0.56 -0.75 4.35 4.23 1vkoA1 LEU 467 HB2 -0.01 0.11 0.03 -0.04 1.64 1.73 1vkoA1 LEU 467 HB3 0.01 -0.12 0.05 -0.04 1.64 1.54 1vkoA1 LEU 467 HG -0.06 0.14 -0.01 -0.04 1.64 1.66 1vkoA1 LEU 467 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1vkoA1 LEU 467 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 1vkoA1 SER 468 H -0.03 0.54 -0.32 -0.55 8.46 8.11 1vkoA1 SER 468 HA 0.01 -0.00 0.24 -0.75 4.49 3.99 1vkoA1 SER 468 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 1vkoA1 SER 468 HB3 0.00 0.08 -0.01 -0.04 3.93 3.97 1vkoA1 LEU 469 H -0.01 0.21 -0.30 -0.55 8.37 7.72 1vkoA1 LEU 469 HA 0.09 0.07 0.37 -0.75 4.35 4.13 1vkoA1 LEU 469 HB2 -0.18 -0.04 0.00 -0.04 1.64 1.39 1vkoA1 LEU 469 HB3 -0.12 0.01 -0.13 -0.04 1.64 1.36 1vkoA1 LEU 469 HG 0.05 -0.01 -0.25 -0.04 1.64 1.38 1vkoA1 LEU 469 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1vkoA1 LEU 469 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1vkoA1 LEU 470 H 0.06 0.46 -0.41 -0.55 8.37 7.93 1vkoA1 LEU 470 HA 0.13 0.13 0.67 -0.75 4.35 4.53 1vkoA1 LEU 470 HB2 0.07 0.23 0.03 -0.04 1.64 1.94 1vkoA1 LEU 470 HB3 0.11 -0.11 0.07 -0.04 1.64 1.67 1vkoA1 LEU 470 HG 0.05 -0.04 0.01 -0.04 1.64 1.61 1vkoA1 LEU 470 HD13 0.08 -0.03 -0.14 -0.04 0.93 0.80 1vkoA1 LEU 470 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1vkoA1 LEU 471 H 0.08 0.69 -0.35 -0.55 8.37 8.25 1vkoA1 LEU 471 HA 0.08 0.13 0.69 -0.75 4.35 4.50 1vkoA1 LEU 471 HB2 0.03 0.06 -0.27 -0.04 1.64 1.42 1vkoA1 LEU 471 HB3 0.02 -0.05 -0.60 -0.04 1.64 0.97 1vkoA1 LEU 471 HG 0.06 -0.00 -0.57 -0.04 1.64 1.09 1vkoA1 LEU 471 HD13 0.01 -0.04 -0.34 -0.04 0.93 0.52 1vkoA1 LEU 471 HD23 0.02 -0.03 -0.46 -0.04 0.89 0.39 1vkoA1 LYS 472 H 0.04 0.83 0.15 -0.55 8.42 8.88 1vkoA1 LYS 472 HA 0.06 0.01 0.30 -0.75 4.32 3.93 1vkoA1 LYS 472 HB2 0.02 0.09 0.10 -0.04 1.87 2.05 1vkoA1 LYS 472 HB3 0.02 0.10 -0.18 -0.04 1.79 1.70 1vkoA1 LYS 472 HG2 0.06 -0.10 -0.04 -0.04 1.46 1.34 1vkoA1 LYS 472 HG3 0.06 0.14 -0.15 -0.04 1.46 1.47 1vkoA1 LYS 472 HD2 0.02 -0.01 -0.20 -0.04 1.69 1.47 1vkoA1 LYS 472 HD3 0.03 0.02 -0.16 -0.04 1.68 1.53 1vkoA1 LYS 472 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 1vkoA1 LYS 472 HE3 0.06 -0.25 0.02 -0.04 2.99 2.78 1vkoA1 ALA 473 H 0.01 0.45 -0.00 -0.55 8.40 8.31 1vkoA1 ALA 473 HA 0.01 0.17 0.75 -0.75 4.34 4.52 1vkoA1 ALA 473 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 1vkoA1 PRO 474 HA 0.00 0.24 0.46 -0.51 4.44 4.63 1vkoA1 PRO 474 HB2 -0.00 -0.00 -0.04 -0.04 2.28 2.20 1vkoA1 PRO 474 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1vkoA1 PRO 474 HG2 0.01 -0.10 -0.02 -0.04 2.03 1.87 1vkoA1 PRO 474 HG3 0.02 0.22 -0.04 -0.04 2.03 2.20 1vkoA1 PRO 474 HD2 0.01 0.02 0.04 -0.04 3.68 3.71 1vkoA1 PRO 474 HD3 0.02 0.33 -0.54 -0.04 3.65 3.42 1vkoA1 VAL 475 H -0.00 0.65 0.28 -0.55 8.24 8.62 1vkoA1 VAL 475 HA -0.01 0.07 0.67 -0.75 4.13 4.11 1vkoA1 VAL 475 HB 0.01 -0.05 -0.06 -0.04 2.12 1.99 1vkoA1 VAL 475 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.79 1vkoA1 VAL 475 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.65 1vkoA1 VAL 476 H -0.02 0.22 0.06 -0.55 8.24 7.95 1vkoA1 VAL 476 HA -0.04 0.18 0.81 -0.75 4.13 4.33 1vkoA1 VAL 476 HB -0.06 0.06 -0.08 -0.04 2.12 2.00 1vkoA1 VAL 476 HG13 -0.03 0.00 -0.39 -0.04 0.97 0.51 1vkoA1 VAL 476 HG23 -0.03 0.02 -0.28 -0.04 0.95 0.61 1vkoA1 PRO 477 HA -0.36 -0.01 0.39 -0.51 4.44 3.95 1vkoA1 PRO 477 HB2 -0.24 0.04 0.04 -0.04 2.28 2.08 1vkoA1 PRO 477 HB3 -0.94 0.00 0.10 -0.04 2.02 1.14 1vkoA1 PRO 477 HG2 -0.19 0.01 0.11 -0.04 2.03 1.93 1vkoA1 PRO 477 HG3 -0.39 0.06 0.15 -0.04 2.03 1.80 1vkoA1 PRO 477 HD2 -0.11 0.09 0.16 -0.04 3.68 3.78 1vkoA1 PRO 477 HD3 -0.09 0.23 0.24 -0.04 3.65 3.99 1vkoA1 PRO 478 HA -0.01 0.00 0.44 -0.51 4.44 4.36 1vkoA1 PRO 478 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 1vkoA1 PRO 478 HB3 0.02 -0.02 0.13 -0.04 2.02 2.12 1vkoA1 PRO 478 HG2 0.12 0.03 0.09 -0.04 2.03 2.24 1vkoA1 PRO 478 HG3 0.08 -0.01 0.10 -0.04 2.03 2.15 1vkoA1 PRO 478 HD2 -0.10 0.04 0.23 -0.04 3.68 3.81 1vkoA1 PRO 478 HD3 0.02 0.13 0.17 -0.04 3.65 3.92 1vkoA1 GLY 479 H -0.01 0.08 0.18 -0.55 8.43 8.14 1vkoA1 GLY 479 HA2 0.00 -0.04 0.33 -0.51 4.01 3.78 1vkoA1 GLY 479 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 1vkoA1 THR 480 H -0.03 0.30 -0.15 -0.55 8.28 7.85 1vkoA1 THR 480 HA -0.01 0.18 0.89 -0.75 4.39 4.70 1vkoA1 THR 480 HB -0.03 0.00 0.05 -0.04 4.32 4.30 1vkoA1 THR 480 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.94 1vkoA1 PRO 481 HA -0.02 0.01 0.40 -0.51 4.44 4.32 1vkoA1 PRO 481 HB2 -0.02 0.11 -0.09 -0.04 2.28 2.25 1vkoA1 PRO 481 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1vkoA1 PRO 481 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 1vkoA1 PRO 481 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 1vkoA1 PRO 481 HD2 -0.02 0.10 0.17 -0.04 3.68 3.88 1vkoA1 PRO 481 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1vkoA1 ILE 482 H -0.02 0.07 0.15 -0.55 8.25 7.90 1vkoA1 ILE 482 HA -0.02 0.12 0.57 -0.75 4.18 4.09 1vkoA1 ILE 482 HB -0.01 -0.08 0.11 -0.04 1.89 1.87 1vkoA1 ILE 482 HG12 -0.01 0.23 0.00 -0.04 1.49 1.68 1vkoA1 ILE 482 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.13 1vkoA1 ILE 482 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1vkoA1 ILE 482 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1vkoA1 SER 483 H -0.01 0.26 0.07 -0.55 8.46 8.23 1vkoA1 SER 483 HA -0.01 0.10 0.91 -0.75 4.49 4.73 1vkoA1 SER 483 HB2 -0.02 0.10 -0.16 -0.04 3.95 3.83 1vkoA1 SER 483 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1vkoA1 ASN 484 H 0.01 0.07 0.08 -0.55 8.53 8.14 1vkoA1 ASN 484 HA 0.03 0.33 0.71 -0.75 4.76 5.07 1vkoA1 ASN 484 HB2 0.02 -0.10 0.08 -0.04 2.88 2.85 1vkoA1 ASN 484 HB3 0.04 0.08 0.17 -0.04 2.79 3.05 1vkoA1 ASN 484 HD21 0.01 0.09 -0.07 -0.04 7.03 7.02 1vkoA1 ASN 484 HD22 0.01 -0.24 -0.03 -0.04 7.74 7.44 1vkoA1 ALA 485 H 0.02 0.04 -0.01 -0.55 8.40 7.90 1vkoA1 ALA 485 HA 0.07 0.25 0.58 -0.75 4.34 4.48 1vkoA1 ALA 485 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1vkoA1 PHE 486 H 0.20 0.23 0.05 -0.55 8.34 8.27 1vkoA1 PHE 486 HA 0.03 0.13 0.17 -0.75 4.62 4.19 1vkoA1 PHE 486 HB2 0.00 0.15 0.14 -0.04 3.15 3.40 1vkoA1 PHE 486 HB3 -0.02 -0.08 0.09 -0.04 3.06 3.01 1vkoA1 PHE 486 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.25 1vkoA1 PHE 486 HE2 -0.12 0.04 -0.05 -0.04 7.38 7.21 1vkoA1 PHE 486 HZ -0.14 -0.01 -0.05 -0.04 7.32 7.08 1vkoA1 MET 487 H 0.19 0.15 -0.05 -0.55 8.47 8.21 1vkoA1 MET 487 HA -0.13 0.08 0.39 -0.75 4.52 4.10 1vkoA1 MET 487 HB2 0.09 0.01 0.09 -0.04 2.15 2.31 1vkoA1 MET 487 HB3 0.08 0.05 0.07 -0.04 2.03 2.19 1vkoA1 MET 487 HG2 0.24 -0.05 0.07 -0.04 2.63 2.86 1vkoA1 MET 487 HG3 0.09 0.06 0.04 -0.04 2.56 2.71 1vkoA1 MET 487 HE3 -0.08 0.01 0.03 -0.04 2.10 2.01 1vkoA1 ARG 488 H 0.02 0.20 -0.36 -0.55 8.46 7.77 1vkoA1 ARG 488 HA 0.02 0.06 0.47 -0.75 4.34 4.14 1vkoA1 ARG 488 HB2 0.01 0.17 0.07 -0.04 1.90 2.11 1vkoA1 ARG 488 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 1vkoA1 ARG 488 HG2 0.04 -0.14 -0.03 -0.04 1.67 1.50 1vkoA1 ARG 488 HG3 0.03 -0.04 0.03 -0.04 1.67 1.64 1vkoA1 ARG 488 HD2 0.02 0.04 -0.00 -0.04 3.22 3.24 1vkoA1 ARG 488 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1vkoA1 GLN 489 H -0.07 0.41 -0.21 -0.55 8.47 8.05 1vkoA1 GLN 489 HA -0.06 0.06 0.40 -0.75 4.36 3.99 1vkoA1 GLN 489 HB2 -0.16 0.16 0.03 -0.04 2.15 2.15 1vkoA1 GLN 489 HB3 -0.08 -0.13 -0.05 -0.04 2.02 1.72 1vkoA1 GLN 489 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.20 1vkoA1 GLN 489 HG3 -0.01 -0.03 -0.33 -0.04 2.39 1.98 1vkoA1 GLN 489 HE21 0.06 0.14 -0.07 -0.04 6.97 7.06 1vkoA1 GLN 489 HE22 0.02 0.44 0.05 -0.04 7.69 8.16 1vkoA1 PHE 490 H -0.11 0.35 -0.27 -0.55 8.34 7.76 1vkoA1 PHE 490 HA -0.23 0.06 0.59 -0.75 4.62 4.29 1vkoA1 PHE 490 HB2 -0.70 0.01 0.06 -0.04 3.15 2.47 1vkoA1 PHE 490 HB3 -0.30 0.12 0.18 -0.04 3.06 3.02 1vkoA1 PHE 490 HD2 -0.11 0.01 -0.03 -0.04 7.28 7.11 1vkoA1 PHE 490 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1vkoA1 PHE 490 HZ 0.10 0.17 0.00 -0.04 7.32 7.55 1vkoA1 SER 491 H 0.02 0.45 -0.07 -0.55 8.46 8.32 1vkoA1 SER 491 HA -0.19 0.02 0.52 -0.75 4.49 4.09 1vkoA1 SER 491 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1vkoA1 SER 491 HB3 0.05 -0.01 0.10 -0.04 3.93 4.03 1vkoA1 THR 492 H -0.08 0.35 -0.32 -0.55 8.28 7.67 1vkoA1 THR 492 HA -0.10 0.04 0.44 -0.75 4.39 4.01 1vkoA1 THR 492 HB -0.11 0.15 0.12 -0.04 4.32 4.44 1vkoA1 THR 492 HG23 -0.13 -0.01 -0.06 -0.04 1.22 0.97 1vkoA1 LEU 493 H -0.15 0.33 -0.22 -0.55 8.37 7.77 1vkoA1 LEU 493 HA -0.11 0.04 0.41 -0.75 4.35 3.93 1vkoA1 LEU 493 HB2 -0.11 0.10 0.20 -0.04 1.64 1.79 1vkoA1 LEU 493 HB3 -0.20 0.10 0.19 -0.04 1.64 1.69 1vkoA1 LEU 493 HG 0.14 -0.01 -0.13 -0.04 1.64 1.60 1vkoA1 LEU 493 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1vkoA1 LEU 493 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.68 1vkoA1 THR 494 H -0.30 0.51 -0.10 -0.55 8.28 7.85 1vkoA1 THR 494 HA -0.07 0.07 0.32 -0.75 4.39 3.96 1vkoA1 THR 494 HB -0.14 -0.03 -0.01 -0.04 4.32 4.10 1vkoA1 THR 494 HG23 -0.61 0.04 -0.04 -0.04 1.22 0.57 1vkoA1 LYS 495 H -0.16 0.60 -0.12 -0.55 8.42 8.19 1vkoA1 LYS 495 HA -0.14 0.03 0.65 -0.75 4.32 4.10 1vkoA1 LYS 495 HB2 -0.08 -0.01 0.15 -0.04 1.87 1.89 1vkoA1 LYS 495 HB3 -0.13 0.11 0.14 -0.04 1.79 1.87 1vkoA1 LYS 495 HG2 -0.22 0.01 -0.13 -0.04 1.46 1.07 1vkoA1 LYS 495 HG3 -0.10 -0.08 0.11 -0.04 1.46 1.35 1vkoA1 LYS 495 HD2 0.02 0.02 0.00 -0.04 1.69 1.70 1vkoA1 LYS 495 HD3 0.12 -0.01 -0.00 -0.04 1.68 1.75 1vkoA1 LYS 495 HE2 0.05 -0.00 0.08 -0.04 2.99 3.08 1vkoA1 LYS 495 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1vkoA1 LEU 496 H -0.21 0.49 -0.22 -0.55 8.37 7.88 1vkoA1 LEU 496 HA -0.41 -0.00 0.34 -0.75 4.35 3.52 1vkoA1 LEU 496 HB2 -0.29 -0.01 0.10 -0.04 1.64 1.39 1vkoA1 LEU 496 HB3 -0.21 0.12 0.19 -0.04 1.64 1.69 1vkoA1 LEU 496 HG -0.25 0.03 -0.30 -0.04 1.64 1.08 1vkoA1 LEU 496 HD13 -0.41 -0.02 -0.02 -0.04 0.93 0.44 1vkoA1 LEU 496 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1vkoA1 VAL 497 H -0.22 0.48 -0.10 -0.55 8.24 7.85 1vkoA1 VAL 497 HA -0.29 0.05 0.24 -0.75 4.13 3.39 1vkoA1 VAL 497 HB -0.38 -0.02 0.00 -0.04 2.12 1.67 1vkoA1 VAL 497 HG13 -0.22 0.04 0.00 -0.04 0.97 0.74 1vkoA1 VAL 497 HG23 -0.49 0.02 -0.05 -0.04 0.95 0.40 1vkoA1 THR 498 H -0.26 0.33 -0.47 -0.55 8.28 7.33 1vkoA1 THR 498 HA -0.50 0.09 0.52 -0.75 4.39 3.74 1vkoA1 THR 498 HB -0.12 0.09 -0.33 -0.04 4.32 3.92 1vkoA1 THR 498 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1vkoA1 ALA 499 H -0.36 0.68 -0.08 -0.55 8.40 8.09 1vkoA1 ALA 499 HA -0.24 -0.02 0.38 -0.75 4.34 3.71 1vkoA1 ALA 499 HB3 -0.73 0.01 0.05 -0.04 1.41 0.70 1vkoA1 LEU 500 H -0.45 0.60 -0.11 -0.55 8.37 7.86 1vkoA1 LEU 500 HA -0.25 0.01 0.42 -0.75 4.35 3.78 1vkoA1 LEU 500 HB2 -0.28 0.08 0.02 -0.04 1.64 1.43 1vkoA1 LEU 500 HB3 -0.19 0.01 -0.08 -0.04 1.64 1.34 1vkoA1 LEU 500 HG -0.50 0.16 -0.02 -0.04 1.64 1.24 1vkoA1 LEU 500 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.55 1vkoA1 LEU 500 HD23 -0.51 -0.02 -0.07 -0.04 0.89 0.25 1vkoA1 ALA 501 H -0.39 0.37 -0.38 -0.55 8.40 7.46 1vkoA1 ALA 501 HA -0.21 0.06 0.28 -0.75 4.34 3.71 1vkoA1 ALA 501 HB3 -0.63 -0.01 -0.02 -0.04 1.41 0.71 1vkoA1 GLY 502 H -0.34 0.38 -0.32 -0.55 8.43 7.60 1vkoA1 GLY 502 HA2 -0.01 0.06 0.15 -0.51 4.01 3.69 1vkoA1 GLY 502 HA3 -0.02 0.06 0.61 -0.51 4.01 4.15 1vkoA1 PHE 503 H -0.66 0.36 -0.08 -0.55 8.34 7.41 1vkoA1 PHE 503 HA 0.01 0.24 1.01 -0.75 4.62 5.13 1vkoA1 PHE 503 HB2 -0.03 -0.05 0.08 -0.04 3.15 3.11 1vkoA1 PHE 503 HB3 -0.01 -0.00 -0.16 -0.04 3.06 2.84 1vkoA1 PHE 503 HD2 -0.04 -0.05 -0.11 -0.04 7.28 7.04 1vkoA1 PHE 503 HE2 -0.06 0.01 -0.16 -0.04 7.38 7.13 1vkoA1 PHE 503 HZ -0.07 0.09 -0.09 -0.04 7.32 7.21 1vkoA1 PRO 504 HA 0.01 0.08 0.62 -0.51 4.44 4.64 1vkoA1 PRO 504 HB2 0.13 -0.00 -0.04 -0.04 2.28 2.32 1vkoA1 PRO 504 HB3 -0.12 0.03 0.01 -0.04 2.02 1.90 1vkoA1 PRO 504 HG2 0.28 -0.00 -0.04 -0.04 2.03 2.23 1vkoA1 PRO 504 HG3 0.06 0.04 -0.05 -0.04 2.03 2.04 1vkoA1 PRO 504 HD2 0.12 0.17 -0.05 -0.04 3.68 3.88 1vkoA1 PRO 504 HD3 -0.02 0.15 -0.39 -0.04 3.65 3.35 1vkoA1 SER 505 H 0.03 0.19 0.20 -0.55 8.46 8.33 1vkoA1 SER 505 HA 0.04 0.15 0.56 -0.75 4.49 4.50 1vkoA1 SER 505 HB2 -0.02 -0.12 0.12 -0.04 3.95 3.88 1vkoA1 SER 505 HB3 0.01 0.24 -0.29 -0.04 3.93 3.85 1vkoA1 ASP 506 H -0.01 0.22 0.08 -0.55 8.40 8.13 1vkoA1 ASP 506 HA 0.01 0.22 0.90 -0.75 4.63 5.01 1vkoA1 ASP 506 HB2 -0.02 0.02 0.17 -0.04 2.71 2.83 1vkoA1 ASP 506 HB3 -0.01 0.01 0.26 -0.04 2.70 2.91 1vkoA1 THR 507 H -0.05 0.26 -0.43 -0.55 8.28 7.52 1vkoA1 THR 507 HA -0.11 0.08 0.18 -0.75 4.39 3.79 1vkoA1 THR 507 HB -0.18 0.07 -0.14 -0.04 4.32 4.03 1vkoA1 THR 507 HG23 -0.19 0.05 -0.26 -0.04 1.22 0.78 1vkoA1 ASP 508 H 0.01 0.08 -0.56 -0.55 8.40 7.39 1vkoA1 ASP 508 HA 0.10 0.13 0.66 -0.75 4.63 4.78 1vkoA1 ASP 508 HB2 0.07 0.01 0.10 -0.04 2.71 2.85 1vkoA1 ASP 508 HB3 0.07 0.00 0.03 -0.04 2.70 2.77 1vkoA1 MET 509 H 0.00 0.50 -0.30 -0.55 8.47 8.12 1vkoA1 MET 509 HA 0.07 0.15 0.65 -0.75 4.52 4.64 1vkoA1 MET 509 HB2 0.05 0.04 -0.11 -0.04 2.15 2.09 1vkoA1 MET 509 HB3 0.01 0.03 0.18 -0.04 2.03 2.21 1vkoA1 MET 509 HG2 0.07 -0.10 -0.21 -0.04 2.63 2.35 1vkoA1 MET 509 HG3 0.13 0.04 -0.03 -0.04 2.56 2.67 1vkoA1 MET 509 HE3 -0.02 -0.03 0.06 -0.04 2.10 2.08 1vkoA1 GLN 510 H -0.01 0.24 -0.15 -0.55 8.47 8.01 1vkoA1 GLN 510 HA -0.27 0.11 0.53 -0.75 4.36 3.97 1vkoA1 GLN 510 HB2 -0.58 0.02 0.17 -0.04 2.15 1.72 1vkoA1 GLN 510 HB3 -0.85 -0.03 0.07 -0.04 2.02 1.17 1vkoA1 GLN 510 HG2 -0.13 -0.02 -0.07 -0.04 2.40 2.14 1vkoA1 GLN 510 HG3 0.01 0.06 -0.06 -0.04 2.39 2.36 1vkoA1 GLN 510 HE21 0.26 -0.03 -0.13 -0.04 6.97 7.03 1vkoA1 GLN 510 HE22 -0.11 -0.04 -0.01 -0.04 7.69 7.49 1vkoA1 ILE 511 H -0.25 0.48 0.17 -0.55 8.25 8.10 1vkoA1 ILE 511 HA -1.16 0.07 0.26 -0.75 4.18 2.60 1vkoA1 ILE 511 HB -0.18 0.07 0.01 -0.04 1.89 1.76 1vkoA1 ILE 511 HG12 -0.51 -0.03 -0.02 -0.04 1.49 0.88 1vkoA1 ILE 511 HG13 -0.71 -0.00 -0.01 -0.04 1.21 0.45 1vkoA1 ILE 511 HG23 -0.18 0.03 -0.00 -0.04 0.93 0.73 1vkoA1 ILE 511 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1vkoA1 GLU 512 H -0.43 0.07 -0.40 -0.55 8.60 7.30 1vkoA1 GLU 512 HA -0.20 0.07 0.23 -0.75 4.29 3.63 1vkoA1 GLU 512 HB2 -0.30 0.03 -0.18 -0.04 2.09 1.60 1vkoA1 GLU 512 HB3 -0.06 0.03 0.05 -0.04 1.99 1.97 1vkoA1 GLU 512 HG2 -0.09 0.04 0.01 -0.04 2.34 2.26 1vkoA1 GLU 512 HG3 -0.17 -0.00 0.02 -0.04 2.34 2.15 1vkoA1 PHE 513 H -0.37 0.31 -0.51 -0.55 8.34 7.22 1vkoA1 PHE 513 HA -0.08 0.12 0.47 -0.75 4.62 4.38 1vkoA1 PHE 513 HB2 0.13 0.07 0.00 -0.04 3.15 3.31 1vkoA1 PHE 513 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 1vkoA1 PHE 513 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.06 1vkoA1 PHE 513 HE2 -0.34 -0.01 -0.08 -0.04 7.38 6.91 1vkoA1 PHE 513 HZ -0.26 -0.05 -0.08 -0.04 7.32 6.89 1vkoA1 PHE 514 H -0.39 0.31 -0.19 -0.55 8.34 7.53 1vkoA1 PHE 514 HA 0.05 0.19 0.80 -0.75 4.62 4.91 1vkoA1 PHE 514 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 1vkoA1 PHE 514 HB3 0.06 0.02 -0.06 -0.04 3.06 3.04 1vkoA1 PHE 514 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.15 1vkoA1 PHE 514 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1vkoA1 PHE 514 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.14 1vkoA1 THR 515 H -0.16 0.23 -0.09 -0.55 8.28 7.70 1vkoA1 THR 515 HA 0.00 0.14 0.72 -0.75 4.39 4.49 1vkoA1 THR 515 HB -0.07 0.01 0.03 -0.04 4.32 4.25 1vkoA1 THR 515 HG23 -0.15 -0.02 -0.16 -0.04 1.22 0.85 1vkoA1 GLN 516 H -0.01 0.13 0.09 -0.55 8.47 8.12 1vkoA1 GLN 516 HA -0.01 0.17 0.95 -0.75 4.36 4.71 1vkoA1 GLN 516 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1vkoA1 GLN 516 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1vkoA1 GLN 516 HG2 -0.00 0.09 -0.16 -0.04 2.40 2.28 1vkoA1 GLN 516 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 1vkoA1 GLN 516 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1vkoA1 GLN 516 HE22 -0.00 0.06 -0.17 -0.04 7.69 7.54 1vkoA1 LEU 517 H -0.02 0.17 0.07 -0.55 8.37 8.04 1vkoA1 LEU 517 HA -0.06 0.07 0.35 -0.75 4.35 3.96 1vkoA1 LEU 517 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.65 1vkoA1 LEU 517 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.70 1vkoA1 LEU 517 HG -0.03 0.28 -0.17 -0.04 1.64 1.67 1vkoA1 LEU 517 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.77 1vkoA1 LEU 517 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 1vkoA1 PRO 518 HA -0.01 -0.04 0.44 -0.51 4.44 4.32 1vkoA1 PRO 518 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.19 1vkoA1 PRO 518 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1vkoA1 PRO 518 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1vkoA1 PRO 518 HG3 -0.02 0.03 0.11 -0.04 2.03 2.10 1vkoA1 PRO 518 HD2 -0.05 -0.02 0.19 -0.04 3.68 3.77 1vkoA1 PRO 518 HD3 -0.04 0.58 0.38 -0.04 3.65 4.54 1vkoA1 ALA 519 H -0.01 0.03 0.14 -0.55 8.40 8.02 1vkoA1 ALA 519 HA -0.01 0.04 0.49 -0.75 4.34 4.11 1vkoA1 ALA 519 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1vkoA1 ALA 520 H -0.00 0.05 0.16 -0.55 8.40 8.06 1vkoA1 ALA 520 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1vkoA1 ALA 520 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1vkoA1 LYS 521 H -0.00 0.12 0.07 -0.55 8.42 8.05 1vkoA1 LYS 521 HA -0.00 0.20 0.56 -0.75 4.32 4.32 1vkoA1 LYS 521 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1vkoA1 LYS 521 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1vkoA1 LYS 521 HG2 -0.00 0.00 0.05 -0.04 1.46 1.47 1vkoA1 LYS 521 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1vkoA1 LYS 521 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1vkoA1 LYS 521 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1vkoA1 LYS 521 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1vkoA1 LYS 521 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97