============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TYR 6 0.840 21.683 30.148 51.048 -99.200 -91.000 PHE 22 1.000 12.333 7.780 52.971 -99.200 -91.000 PHE 30 1.000 23.026 2.597 52.739 -99.200 -91.000 HIS 32 0.900 27.705 1.227 52.160 -99.200 -91.000 TRP 33 1.040 29.839 -4.869 44.540 -99.200 -91.000 TRP6 33 1.020 28.911 -5.477 42.444 -99.200 -91.000 TYR 36 0.840 33.572 0.047 48.686 -99.200 -91.000 TRP 43 1.040 47.249 -1.324 49.241 -99.200 -91.000 TRP6 43 1.020 45.747 -1.518 47.418 -99.200 -91.000 TYR 48 0.840 45.770 -1.382 56.626 -99.200 -91.000 TRP 54 1.040 35.750 5.429 55.649 -99.200 -91.000 TRP6 54 1.020 36.575 7.648 55.708 -99.200 -91.000 TRP 58 1.040 40.755 2.029 57.297 -99.200 -91.000 TRP6 58 1.020 40.174 3.957 58.544 -99.200 -91.000 TRP 66 1.040 40.796 2.847 45.951 -99.200 -91.000 TRP6 66 1.020 41.076 1.155 47.579 -99.200 -91.000 TRP 73 1.040 33.533 -3.539 38.629 -99.200 -91.000 TRP6 73 1.020 32.951 -3.564 40.931 -99.200 -91.000 PHE 78 1.000 25.152 -7.113 39.009 -99.200 -91.000 TRP 83 1.040 23.228 -8.913 43.424 -99.200 -91.000 TRP6 83 1.020 24.542 -7.019 43.958 -99.200 -91.000 TYR 94 0.840 13.854 1.932 52.302 -99.200 -91.000 HIS 101 0.900 31.785 4.896 50.522 -99.200 -91.000 HIS 102 0.900 33.248 8.638 51.874 -99.200 -91.000 PHE 105 1.000 34.103 1.649 39.917 -99.200 -91.000 TRP 108 1.040 26.141 7.424 36.654 -99.200 -91.000 TRP6 108 1.020 27.024 8.028 38.770 -99.200 -91.000 TYR 112 0.840 28.698 15.422 33.419 -99.200 -91.000 TYR 115 0.840 39.723 8.083 37.891 -99.200 -91.000 TYR 122 0.840 30.011 -7.279 34.818 -99.200 -91.000 TYR 134 0.840 17.725 -4.084 44.150 -99.200 -91.000 HIS 142 0.900 14.969 5.098 49.323 -99.200 -91.000 PHE 143 1.000 19.954 6.168 41.952 -99.200 -91.000 TYR 144 0.840 26.898 6.388 50.009 -99.200 -91.000 PHE 145 1.000 26.934 12.058 44.181 -99.200 -91.000 TRP 150 1.040 38.663 10.205 49.802 -99.200 -91.000 TRP6 150 1.020 38.352 8.088 50.818 -99.200 -91.000 TYR 155 0.840 36.297 16.968 48.989 -99.200 -91.000 TYR 157 0.840 39.958 16.191 52.483 -99.200 -91.000 PHE 168 1.000 34.039 22.373 47.927 -99.200 -91.000 PHE 171 1.000 33.942 17.723 44.585 -99.200 -91.000 PHE 174 1.000 32.862 15.253 39.346 -99.200 -91.000 TYR 186 0.840 20.543 5.196 36.121 -99.200 -91.000 PHE 192 1.000 19.341 11.607 43.794 -99.200 -91.000 TRP 193 1.040 21.047 8.112 53.569 -99.200 -91.000 TRP6 193 1.020 23.286 7.706 54.226 -99.200 -91.000 PHE 194 1.000 22.990 14.429 48.059 -99.200 -91.000 TRP 198 1.040 32.962 14.190 56.994 -99.200 -91.000 TRP6 198 1.020 31.956 12.129 56.396 -99.200 -91.000 TRP 207 1.040 26.746 28.361 48.233 -99.200 -91.000 TRP6 207 1.020 26.480 27.695 45.978 -99.200 -91.000 TRP 208 1.040 26.405 22.444 45.649 -99.200 -91.000 TRP6 208 1.020 26.362 20.284 46.626 -99.200 -91.000 HIS 211 0.900 22.028 24.241 42.920 -99.200 -91.000 HIS 238 0.900 22.838 15.274 60.014 -99.200 -91.000 PHE 239 1.000 17.594 17.921 63.709 -99.200 -91.000 TYR 249 0.840 15.546 10.553 54.651 -99.200 -91.000 TYR 253 0.840 19.139 8.758 66.264 -99.200 -91.000 TRP 269 1.040 13.180 14.187 63.616 -99.200 -91.000 TRP6 269 1.020 13.394 15.601 65.499 -99.200 -91.000 TRP 271 1.040 13.160 8.502 63.421 -99.200 -91.000 TRP6 271 1.020 14.480 6.650 64.075 -99.200 -91.000 TRP 282 1.040 29.139 1.263 57.258 -99.200 -91.000 TRP6 282 1.020 26.806 1.572 57.474 -99.200 -91.000 TYR 284 0.840 34.134 -9.612 50.906 -99.200 -91.000 HIS 285 0.900 37.794 -6.738 56.846 -99.200 -91.000 TRP 288 1.040 32.012 -9.630 57.891 -99.200 -91.000 TRP6 288 1.020 29.670 -9.937 57.699 -99.200 -91.000 TYR 292 0.840 28.169 -9.815 68.634 -99.200 -91.000 HIS 305 0.900 15.335 1.086 69.800 -99.200 -91.000 PHE 317 1.000 21.930 -7.609 53.218 -99.200 -91.000 PHE 325 1.000 24.140 -9.652 47.917 -99.200 -91.000 TRP 339 1.040 10.278 -12.219 63.847 -99.200 -91.000 TRP6 339 1.020 9.521 -9.979 63.799 -99.200 -91.000 TYR 343 0.840 5.880 -13.288 64.640 -99.200 -91.000 TYR 348 0.840 6.815 -5.205 55.686 -99.200 -91.000 TYR 352 0.840 5.515 7.537 70.167 -99.200 -91.000 PHE 355 1.000 -0.728 2.256 74.248 -99.200 -91.000 TRP 360 1.040 5.806 -5.782 77.600 -99.200 -91.000 TRP6 360 1.020 5.285 -4.868 75.469 -99.200 -91.000 TYR 362 0.840 11.815 -2.558 70.855 -99.200 -91.000 TYR 363 0.840 3.107 -0.725 74.190 -99.200 -91.000 TYR 372 0.840 -0.107 -4.634 64.734 -99.200 -91.000 PHE 376 1.000 12.137 -7.997 69.472 -99.200 -91.000 TYR 380 0.840 12.320 -16.336 83.824 -99.200 -91.000 TYR 416 0.840 -6.043 -2.073 80.732 -99.200 -91.000 TYR 429 0.840 5.158 -13.493 72.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wvvA1 GLU 35 HA 0.01 -0.07 0.18 -0.75 4.29 3.65 2wvvA1 GLU 35 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 2wvvA1 GLU 35 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 2wvvA1 GLU 35 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.27 2wvvA1 GLU 35 HG3 0.00 -0.02 -0.26 -0.04 2.34 2.02 2wvvA1 ILE 36 H 0.01 0.06 0.02 -0.55 8.25 7.79 2wvvA1 ILE 36 HA 0.00 0.17 0.51 -0.75 4.18 4.11 2wvvA1 ILE 36 HB 0.01 -0.13 0.01 -0.04 1.89 1.74 2wvvA1 ILE 36 HG12 0.01 0.03 -0.01 -0.04 1.49 1.47 2wvvA1 ILE 36 HG13 0.01 -0.00 -0.04 -0.04 1.21 1.13 2wvvA1 ILE 36 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 2wvvA1 ILE 36 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2wvvA1 PRO 37 HA -0.02 0.06 0.47 -0.51 4.44 4.44 2wvvA1 PRO 37 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 2wvvA1 PRO 37 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2wvvA1 PRO 37 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 2wvvA1 PRO 37 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 2wvvA1 PRO 37 HD2 -0.00 0.02 0.21 -0.04 3.68 3.86 2wvvA1 PRO 37 HD3 -0.00 0.32 0.34 -0.04 3.65 4.27 2wvvA1 LEU 38 H -0.03 0.31 0.22 -0.55 8.37 8.32 2wvvA1 LEU 38 HA -0.03 0.11 0.88 -0.75 4.35 4.56 2wvvA1 LEU 38 HB2 -0.02 0.11 0.07 -0.04 1.64 1.76 2wvvA1 LEU 38 HB3 -0.01 -0.25 0.01 -0.04 1.64 1.35 2wvvA1 LEU 38 HG 0.00 0.30 -0.38 -0.04 1.64 1.52 2wvvA1 LEU 38 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 2wvvA1 LEU 38 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 2wvvA1 LYS 39 H -0.18 0.08 0.18 -0.55 8.42 7.94 2wvvA1 LYS 39 HA -0.26 0.27 0.86 -0.75 4.32 4.44 2wvvA1 LYS 39 HB2 -0.95 -0.07 0.11 -0.04 1.87 0.92 2wvvA1 LYS 39 HB3 -0.95 0.06 0.05 -0.04 1.79 0.91 2wvvA1 LYS 39 HG2 -0.21 0.07 0.00 -0.04 1.46 1.28 2wvvA1 LYS 39 HG3 -0.18 -0.05 -0.11 -0.04 1.46 1.08 2wvvA1 LYS 39 HD2 -0.17 0.01 0.01 -0.04 1.69 1.50 2wvvA1 LYS 39 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.57 2wvvA1 LYS 39 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2wvvA1 LYS 39 HE3 -0.10 -0.08 0.05 -0.04 2.99 2.82 2wvvA1 TYR 40 H -0.10 -0.13 0.04 -0.55 8.29 7.55 2wvvA1 TYR 40 HA 0.00 0.35 0.78 -0.75 4.56 4.94 2wvvA1 TYR 40 HB2 0.05 -0.16 -0.02 -0.04 3.06 2.88 2wvvA1 TYR 40 HB3 0.02 0.15 0.01 -0.04 2.98 3.12 2wvvA1 TYR 40 HD2 0.09 0.04 -0.05 -0.04 7.15 7.18 2wvvA1 TYR 40 HE2 0.11 0.06 -0.01 -0.04 6.85 6.97 2wvvA1 GLY 41 H -0.02 0.14 -0.37 -0.55 8.43 7.64 2wvvA1 GLY 41 HA2 0.01 0.08 0.60 -0.51 4.01 4.19 2wvvA1 GLY 41 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.74 2wvvA1 ALA 42 H -0.02 -0.01 0.03 -0.55 8.40 7.85 2wvvA1 ALA 42 HA -0.06 -0.03 0.29 -0.75 4.34 3.78 2wvvA1 ALA 42 HB3 -0.04 0.07 -0.12 -0.04 1.41 1.27 2wvvA1 THR 43 H -0.05 -0.02 0.23 -0.55 8.28 7.89 2wvvA1 THR 43 HA -0.02 0.19 0.82 -0.75 4.39 4.62 2wvvA1 THR 43 HB -0.03 -0.00 -0.01 -0.04 4.32 4.24 2wvvA1 THR 43 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 2wvvA1 ASN 44 H -0.04 -0.02 0.16 -0.55 8.53 8.08 2wvvA1 ASN 44 HA -0.00 0.03 0.69 -0.75 4.76 4.73 2wvvA1 ASN 44 HB2 -0.03 0.03 0.14 -0.04 2.88 2.98 2wvvA1 ASN 44 HB3 0.01 0.21 -0.09 -0.04 2.79 2.88 2wvvA1 ASN 44 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.93 2wvvA1 ASN 44 HD22 -0.03 0.13 -0.04 -0.04 7.74 7.75 2wvvA1 GLU 45 H 0.02 0.04 0.12 -0.55 8.60 8.24 2wvvA1 GLU 45 HA 0.03 0.14 0.68 -0.75 4.29 4.39 2wvvA1 GLU 45 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 2wvvA1 GLU 45 HB3 0.04 -0.08 0.12 -0.04 1.99 2.02 2wvvA1 GLU 45 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2wvvA1 GLU 45 HG3 0.04 0.01 -0.11 -0.04 2.34 2.25 2wvvA1 GLY 46 H 0.05 0.01 0.02 -0.55 8.43 7.96 2wvvA1 GLY 46 HA2 0.12 0.26 0.72 -0.51 4.01 4.60 2wvvA1 GLY 46 HA3 0.09 -0.00 0.41 -0.51 4.01 4.00 2wvvA1 LYS 47 H 0.11 0.17 0.15 -0.55 8.42 8.30 2wvvA1 LYS 47 HA 0.12 0.07 0.63 -0.75 4.32 4.38 2wvvA1 LYS 47 HB2 0.10 -0.03 0.06 -0.04 1.87 1.96 2wvvA1 LYS 47 HB3 0.11 0.12 0.04 -0.04 1.79 2.02 2wvvA1 LYS 47 HG2 0.21 -0.16 0.02 -0.04 1.46 1.48 2wvvA1 LYS 47 HG3 0.17 0.09 0.06 -0.04 1.46 1.74 2wvvA1 LYS 47 HD2 0.12 -0.04 -0.03 -0.04 1.69 1.69 2wvvA1 LYS 47 HD3 0.13 0.02 -0.06 -0.04 1.68 1.72 2wvvA1 LYS 47 HE2 0.18 0.02 -0.48 -0.04 2.99 2.67 2wvvA1 LYS 47 HE3 0.15 0.04 -0.55 -0.04 2.99 2.58 2wvvA1 ARG 48 H 0.06 0.16 0.23 -0.55 8.46 8.36 2wvvA1 ARG 48 HA 0.03 0.01 0.67 -0.75 4.34 4.30 2wvvA1 ARG 48 HB2 0.01 0.06 0.20 -0.04 1.90 2.14 2wvvA1 ARG 48 HB3 0.01 -0.13 0.08 -0.04 1.80 1.72 2wvvA1 ARG 48 HG2 0.01 -0.02 0.10 -0.04 1.67 1.71 2wvvA1 ARG 48 HG3 0.01 0.05 0.12 -0.04 1.67 1.82 2wvvA1 ARG 48 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 2wvvA1 ARG 48 HD3 -0.02 0.02 0.08 -0.04 3.22 3.26 2wvvA1 GLN 49 H 0.03 0.08 0.18 -0.55 8.47 8.21 2wvvA1 GLN 49 HA 0.04 0.29 0.84 -0.75 4.36 4.78 2wvvA1 GLN 49 HB2 0.03 -0.04 0.07 -0.04 2.15 2.17 2wvvA1 GLN 49 HB3 0.04 0.01 0.17 -0.04 2.02 2.19 2wvvA1 GLN 49 HG2 0.05 0.11 -0.37 -0.04 2.40 2.15 2wvvA1 GLN 49 HG3 0.05 -0.03 -0.04 -0.04 2.39 2.33 2wvvA1 GLN 49 HE21 0.07 0.04 -0.05 -0.04 6.97 7.00 2wvvA1 GLN 49 HE22 0.07 -0.04 -0.09 -0.04 7.69 7.59 2wvvA1 ASP 50 H 0.02 -0.02 0.04 -0.55 8.40 7.89 2wvvA1 ASP 50 HA 0.02 0.20 0.63 -0.75 4.63 4.72 2wvvA1 ASP 50 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2wvvA1 ASP 50 HB3 0.01 0.04 0.16 -0.04 2.70 2.86 2wvvA1 PRO 51 HA 0.02 0.12 0.36 -0.51 4.44 4.42 2wvvA1 PRO 51 HB2 0.01 0.03 0.06 -0.04 2.28 2.35 2wvvA1 PRO 51 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 2wvvA1 PRO 51 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 2wvvA1 PRO 51 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2wvvA1 PRO 51 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2wvvA1 PRO 51 HD3 0.02 0.16 0.27 -0.04 3.65 4.06 2wvvA1 ALA 52 H 0.01 0.08 -0.23 -0.55 8.40 7.72 2wvvA1 ALA 52 HA 0.02 0.12 0.44 -0.75 4.34 4.17 2wvvA1 ALA 52 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 2wvvA1 MET 53 H 0.02 0.08 -0.19 -0.55 8.47 7.84 2wvvA1 MET 53 HA 0.02 0.09 0.54 -0.75 4.52 4.42 2wvvA1 MET 53 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.08 2wvvA1 MET 53 HB3 0.02 0.11 -0.12 -0.04 2.03 2.00 2wvvA1 MET 53 HG2 0.01 -0.01 0.08 -0.04 2.63 2.66 2wvvA1 MET 53 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 2wvvA1 MET 53 HE3 -0.31 0.01 -0.05 -0.04 2.10 1.71 2wvvA1 GLN 54 H 0.04 0.49 -0.22 -0.55 8.47 8.24 2wvvA1 GLN 54 HA 0.06 0.07 0.41 -0.75 4.36 4.14 2wvvA1 GLN 54 HB2 0.03 0.03 0.04 -0.04 2.15 2.22 2wvvA1 GLN 54 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2wvvA1 GLN 54 HG2 0.05 0.00 -0.03 -0.04 2.40 2.38 2wvvA1 GLN 54 HG3 0.04 0.07 -0.29 -0.04 2.39 2.17 2wvvA1 GLN 54 HE21 0.03 -0.07 0.02 -0.04 6.97 6.92 2wvvA1 GLN 54 HE22 0.04 -0.06 0.04 -0.04 7.69 7.67 2wvvA1 LYS 55 H 0.05 0.42 -0.33 -0.55 8.42 8.00 2wvvA1 LYS 55 HA 0.02 0.03 0.43 -0.75 4.32 4.05 2wvvA1 LYS 55 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 2wvvA1 LYS 55 HB3 0.03 0.12 0.16 -0.04 1.79 2.07 2wvvA1 LYS 55 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2wvvA1 LYS 55 HG3 -0.01 -0.01 -0.21 -0.04 1.46 1.19 2wvvA1 LYS 55 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2wvvA1 LYS 55 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 2wvvA1 LYS 55 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2wvvA1 LYS 55 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wvvA1 PHE 56 H 0.14 0.48 -0.07 -0.55 8.34 8.33 2wvvA1 PHE 56 HA -0.18 -0.02 0.34 -0.75 4.62 4.01 2wvvA1 PHE 56 HB2 -0.12 0.08 0.13 -0.04 3.15 3.20 2wvvA1 PHE 56 HB3 -0.09 0.12 0.17 -0.04 3.06 3.22 2wvvA1 PHE 56 HD2 -0.23 0.10 -0.25 -0.04 7.28 6.86 2wvvA1 PHE 56 HE2 -0.42 -0.04 -0.20 -0.04 7.38 6.68 2wvvA1 PHE 56 HZ -1.01 -0.08 -0.22 -0.04 7.32 5.96 2wvvA1 ARG 57 H 0.18 0.57 -0.19 -0.55 8.46 8.47 2wvvA1 ARG 57 HA 0.10 -0.01 0.45 -0.75 4.34 4.12 2wvvA1 ARG 57 HB2 0.13 -0.03 0.10 -0.04 1.90 2.06 2wvvA1 ARG 57 HB3 0.08 0.08 0.14 -0.04 1.80 2.06 2wvvA1 ARG 57 HG2 0.06 0.07 -0.22 -0.04 1.67 1.53 2wvvA1 ARG 57 HG3 0.07 -0.01 0.03 -0.04 1.67 1.71 2wvvA1 ARG 57 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 2wvvA1 ARG 57 HD3 0.08 0.03 -0.03 -0.04 3.22 3.26 2wvvA1 ASP 58 H 0.04 0.65 -0.00 -0.55 8.40 8.54 2wvvA1 ASP 58 HA 0.06 0.02 0.45 -0.75 4.63 4.40 2wvvA1 ASP 58 HB2 0.03 0.05 0.16 -0.04 2.71 2.91 2wvvA1 ASP 58 HB3 0.05 -0.08 0.09 -0.04 2.70 2.71 2wvvA1 ASN 59 H -0.03 0.49 -0.37 -0.55 8.53 8.07 2wvvA1 ASN 59 HA 0.05 0.01 0.41 -0.75 4.76 4.48 2wvvA1 ASN 59 HB2 -0.24 0.19 0.00 -0.04 2.88 2.80 2wvvA1 ASN 59 HB3 0.18 -0.14 -0.18 -0.04 2.79 2.60 2wvvA1 ASN 59 HD21 -0.11 -0.08 -0.12 -0.04 7.03 6.69 2wvvA1 ASN 59 HD22 -0.48 -0.09 -0.13 -0.04 7.74 7.01 2wvvA1 ARG 60 H -0.00 0.31 -0.26 -0.55 8.46 7.96 2wvvA1 ARG 60 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2wvvA1 ARG 60 HB2 0.10 0.06 -0.21 -0.04 1.90 1.81 2wvvA1 ARG 60 HB3 -0.00 -0.09 -0.03 -0.04 1.80 1.64 2wvvA1 ARG 60 HG2 0.05 0.03 -0.00 -0.04 1.67 1.70 2wvvA1 ARG 60 HG3 0.03 0.15 0.07 -0.04 1.67 1.87 2wvvA1 ARG 60 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 2wvvA1 ARG 60 HD3 -0.03 -0.02 0.07 -0.04 3.22 3.19 2wvvA1 LEU 61 H 0.17 0.82 0.31 -0.55 8.37 9.12 2wvvA1 LEU 61 HA -0.03 0.22 1.03 -0.75 4.35 4.81 2wvvA1 LEU 61 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 2wvvA1 LEU 61 HB3 0.17 0.14 0.24 -0.04 1.64 2.16 2wvvA1 LEU 61 HG -0.02 -0.09 -0.31 -0.04 1.64 1.18 2wvvA1 LEU 61 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 2wvvA1 LEU 61 HD23 0.08 0.03 -0.18 -0.04 0.89 0.78 2wvvA1 GLY 62 H -0.28 0.65 0.40 -0.55 8.43 8.65 2wvvA1 GLY 62 HA2 -0.69 0.19 1.11 -0.51 4.01 4.10 2wvvA1 GLY 62 HA3 -1.54 -0.05 0.25 -0.51 4.01 2.16 2wvvA1 ALA 63 H -0.42 0.54 0.43 -0.55 8.40 8.41 2wvvA1 ALA 63 HA 0.08 0.25 1.03 -0.75 4.34 4.95 2wvvA1 ALA 63 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2wvvA1 PHE 64 H 0.36 0.65 0.13 -0.55 8.34 8.92 2wvvA1 PHE 64 HA 0.07 0.19 0.92 -0.75 4.62 5.05 2wvvA1 PHE 64 HB2 0.18 0.03 -0.26 -0.04 3.15 3.06 2wvvA1 PHE 64 HB3 0.37 -0.11 -0.06 -0.04 3.06 3.22 2wvvA1 PHE 64 HD2 0.06 0.06 -0.18 -0.04 7.28 7.18 2wvvA1 PHE 64 HE2 -0.57 -0.02 -0.20 -0.04 7.38 6.55 2wvvA1 PHE 64 HZ -0.73 -0.02 -0.17 -0.04 7.32 6.36 2wvvA1 ILE 65 H 0.34 0.81 0.33 -0.55 8.25 9.18 2wvvA1 ILE 65 HA 0.43 0.31 1.02 -0.75 4.18 5.18 2wvvA1 ILE 65 HB 0.37 -0.06 0.19 -0.04 1.89 2.34 2wvvA1 ILE 65 HG12 0.21 0.01 -0.29 -0.04 1.49 1.39 2wvvA1 ILE 65 HG13 0.46 -0.01 -0.11 -0.04 1.21 1.51 2wvvA1 ILE 65 HG23 0.49 -0.03 -0.19 -0.04 0.93 1.16 2wvvA1 ILE 65 HD13 0.16 0.03 -0.07 -0.04 0.88 0.97 2wvvA1 HIS 66 H 0.53 0.75 0.24 -0.55 8.41 9.38 2wvvA1 HIS 66 HA 0.31 0.06 0.92 -0.75 4.63 5.16 2wvvA1 HIS 66 HB2 0.32 0.35 -0.04 -0.04 3.26 3.86 2wvvA1 HIS 66 HB3 0.27 -0.19 -0.18 -0.04 3.20 3.05 2wvvA1 HIS 66 HD2 -0.31 -0.11 -0.12 -0.04 6.97 6.39 2wvvA1 HIS 66 HE1 -1.18 0.07 -0.16 -0.04 7.75 6.43 2wvvA1 TRP 67 H 0.48 0.30 0.06 -0.55 7.97 8.26 2wvvA1 TRP 67 HA 0.31 0.11 0.82 -0.75 4.62 5.10 2wvvA1 TRP 67 HB2 0.40 -0.00 -0.26 -0.04 3.23 3.33 2wvvA1 TRP 67 HB3 0.33 0.03 0.01 -0.04 3.23 3.56 2wvvA1 TRP 67 HD1 0.25 -0.02 0.09 -0.04 7.22 7.50 2wvvA1 TRP 67 HE1 -0.03 0.15 -0.21 -0.04 10.20 10.07 2wvvA1 TRP 67 HE3 0.21 -0.02 -0.08 -0.04 7.59 7.66 2wvvA1 TRP 67 HZ2 -0.38 0.04 -0.11 -0.04 7.44 6.96 2wvvA1 TRP 67 HZ3 -1.02 -0.02 -0.05 -0.04 7.13 5.99 2wvvA1 TRP 67 HH2 -0.65 0.04 -0.03 -0.04 7.19 6.51 2wvvA1 GLY 68 H -0.25 0.30 0.15 -0.55 8.43 8.09 2wvvA1 GLY 68 HA2 -0.44 0.23 0.33 -0.51 4.01 3.63 2wvvA1 GLY 68 HA3 -0.57 -0.05 0.35 -0.51 4.01 3.23 2wvvA1 LEU 69 H -0.41 0.17 0.09 -0.55 8.37 7.68 2wvvA1 LEU 69 HA -0.31 0.18 0.27 -0.75 4.35 3.73 2wvvA1 LEU 69 HB2 -0.19 -0.07 0.04 -0.04 1.64 1.38 2wvvA1 LEU 69 HB3 -0.59 0.10 0.00 -0.04 1.64 1.11 2wvvA1 LEU 69 HG -1.22 -0.08 0.00 -0.04 1.64 0.30 2wvvA1 LEU 69 HD13 -0.48 0.02 -0.05 -0.04 0.93 0.38 2wvvA1 LEU 69 HD23 -1.14 0.03 -0.19 -0.04 0.89 -0.45 2wvvA1 TYR 70 H -0.19 -0.01 -0.29 -0.55 8.29 7.25 2wvvA1 TYR 70 HA 0.45 0.10 0.40 -0.75 4.56 4.76 2wvvA1 TYR 70 HB2 0.33 0.10 -0.17 -0.04 3.06 3.28 2wvvA1 TYR 70 HB3 0.46 0.01 0.08 -0.04 2.98 3.49 2wvvA1 TYR 70 HD2 0.23 0.07 -0.14 -0.04 7.15 7.27 2wvvA1 TYR 70 HE2 0.13 0.07 -0.17 -0.04 6.85 6.85 2wvvA1 ALA 71 H 0.00 0.40 -0.37 -0.55 8.40 7.88 2wvvA1 ALA 71 HA 0.48 0.08 0.41 -0.75 4.34 4.55 2wvvA1 ALA 71 HB3 0.35 -0.01 0.03 -0.04 1.41 1.74 2wvvA1 ILE 72 H 0.09 0.45 -0.28 -0.55 8.25 7.96 2wvvA1 ILE 72 HA 0.02 0.02 0.46 -0.75 4.18 3.93 2wvvA1 ILE 72 HB -0.06 0.09 0.17 -0.04 1.89 2.05 2wvvA1 ILE 72 HG12 -0.07 0.04 -0.03 -0.04 1.49 1.40 2wvvA1 ILE 72 HG13 0.03 -0.13 -0.01 -0.04 1.21 1.06 2wvvA1 ILE 72 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 2wvvA1 ILE 72 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2wvvA1 PRO 73 HA 0.16 0.12 0.57 -0.51 4.44 4.78 2wvvA1 PRO 73 HB2 0.48 -0.02 0.03 -0.04 2.28 2.73 2wvvA1 PRO 73 HB3 0.51 0.04 0.16 -0.04 2.02 2.69 2wvvA1 PRO 73 HG2 0.45 -0.05 0.11 -0.04 2.03 2.49 2wvvA1 PRO 73 HG3 0.19 0.00 0.04 -0.04 2.03 2.23 2wvvA1 PRO 73 HD2 0.12 0.07 0.10 -0.04 3.68 3.93 2wvvA1 PRO 73 HD3 -0.04 0.11 0.15 -0.04 3.65 3.84 2wvvA1 GLY 74 H 0.32 0.50 -0.13 -0.55 8.43 8.56 2wvvA1 GLY 74 HA2 0.34 0.32 0.34 -0.51 4.01 4.50 2wvvA1 GLY 74 HA3 0.32 0.03 0.23 -0.51 4.01 4.09 2wvvA1 GLY 75 H 0.27 0.10 -0.10 -0.55 8.43 8.15 2wvvA1 GLY 75 HA2 0.22 -0.03 0.31 -0.51 4.01 4.00 2wvvA1 GLY 75 HA3 -0.40 0.13 0.60 -0.51 4.01 3.84 2wvvA1 GLU 76 H 0.24 0.33 -0.43 -0.55 8.60 8.18 2wvvA1 GLU 76 HA 0.38 0.34 1.04 -0.75 4.29 5.29 2wvvA1 GLU 76 HB2 0.15 -0.02 -0.15 -0.04 2.09 2.03 2wvvA1 GLU 76 HB3 0.16 0.11 0.01 -0.04 1.99 2.23 2wvvA1 GLU 76 HG2 0.16 -0.14 -0.38 -0.04 2.34 1.94 2wvvA1 GLU 76 HG3 0.17 -0.01 -0.60 -0.04 2.34 1.85 2wvvA1 TRP 77 H 0.54 0.68 0.20 -0.55 7.97 8.84 2wvvA1 TRP 77 HA 0.15 0.10 0.76 -0.75 4.62 4.88 2wvvA1 TRP 77 HB2 0.19 -0.05 -0.20 -0.04 3.23 3.13 2wvvA1 TRP 77 HB3 0.23 0.07 0.03 -0.04 3.23 3.51 2wvvA1 TRP 77 HD1 0.14 0.07 -0.14 -0.04 7.22 7.25 2wvvA1 TRP 77 HE1 0.11 0.02 -0.06 -0.04 10.20 10.23 2wvvA1 TRP 77 HE3 0.20 0.09 0.04 -0.04 7.59 7.88 2wvvA1 TRP 77 HZ2 0.10 0.00 -0.11 -0.04 7.44 7.40 2wvvA1 TRP 77 HZ3 -0.20 -0.01 0.01 -0.04 7.13 6.89 2wvvA1 TRP 77 HH2 -0.11 0.07 -0.04 -0.04 7.19 7.07 2wvvA1 ASN 78 H -0.47 0.17 0.09 -0.55 8.53 7.77 2wvvA1 ASN 78 HA -0.16 0.04 0.32 -0.75 4.76 4.21 2wvvA1 ASN 78 HB2 0.21 0.09 -0.36 -0.04 2.88 2.78 2wvvA1 ASN 78 HB3 0.08 0.04 0.23 -0.04 2.79 3.10 2wvvA1 ASN 78 HD21 0.04 0.01 -0.02 -0.04 7.03 7.03 2wvvA1 ASN 78 HD22 0.17 -0.01 -0.10 -0.04 7.74 7.76 2wvvA1 GLY 79 H 0.01 0.04 -0.26 -0.55 8.43 7.67 2wvvA1 GLY 79 HA2 0.04 -0.01 0.19 -0.51 4.01 3.72 2wvvA1 GLY 79 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 2wvvA1 LYS 80 H 0.19 0.44 -0.48 -0.55 8.42 8.02 2wvvA1 LYS 80 HA 0.04 0.16 0.82 -0.75 4.32 4.59 2wvvA1 LYS 80 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 2wvvA1 LYS 80 HB3 0.17 0.07 0.08 -0.04 1.79 2.07 2wvvA1 LYS 80 HG2 -0.84 -0.07 -0.23 -0.04 1.46 0.28 2wvvA1 LYS 80 HG3 -0.23 0.11 -0.19 -0.04 1.46 1.11 2wvvA1 LYS 80 HD2 -0.08 0.01 0.01 -0.04 1.69 1.60 2wvvA1 LYS 80 HD3 -0.22 -0.02 -0.03 -0.04 1.68 1.36 2wvvA1 LYS 80 HE2 -0.10 -0.00 0.04 -0.04 2.99 2.89 2wvvA1 LYS 80 HE3 -0.11 -0.04 0.01 -0.04 2.99 2.81 2wvvA1 VAL 81 H 0.05 0.17 0.03 -0.55 8.24 7.94 2wvvA1 VAL 81 HA 0.24 0.14 0.72 -0.75 4.13 4.48 2wvvA1 VAL 81 HB 0.09 -0.02 0.08 -0.04 2.12 2.23 2wvvA1 VAL 81 HG13 0.23 0.00 -0.17 -0.04 0.97 0.99 2wvvA1 VAL 81 HG23 0.11 -0.00 -0.08 -0.04 0.95 0.94 2wvvA1 TYR 82 H 0.50 0.79 0.35 -0.55 8.29 9.38 2wvvA1 TYR 82 HA 0.08 0.12 0.86 -0.75 4.56 4.86 2wvvA1 TYR 82 HB2 0.30 0.05 0.10 -0.04 3.06 3.47 2wvvA1 TYR 82 HB3 0.06 -0.16 -0.00 -0.04 2.98 2.83 2wvvA1 TYR 82 HD2 0.18 0.04 -0.04 -0.04 7.15 7.30 2wvvA1 TYR 82 HE2 0.23 0.13 -0.06 -0.04 6.85 7.11 2wvvA1 GLY 83 H 0.01 0.14 0.12 -0.55 8.43 8.15 2wvvA1 GLY 83 HA2 0.03 0.11 0.55 -0.51 4.01 4.20 2wvvA1 GLY 83 HA3 -0.05 0.02 0.29 -0.51 4.01 3.77 2wvvA1 GLY 84 H -0.25 -0.02 -0.16 -0.55 8.43 7.46 2wvvA1 GLY 84 HA2 -0.25 0.09 0.40 -0.51 4.01 3.73 2wvvA1 GLY 84 HA3 -0.98 -0.01 0.22 -0.51 4.01 2.73 2wvvA1 ALA 85 H 0.42 0.08 0.10 -0.55 8.40 8.46 2wvvA1 ALA 85 HA 0.34 0.21 0.48 -0.75 4.34 4.61 2wvvA1 ALA 85 HB3 0.52 -0.02 0.06 -0.04 1.41 1.93 2wvvA1 ALA 86 H 0.40 0.21 0.14 -0.55 8.40 8.60 2wvvA1 ALA 86 HA 0.43 0.14 0.27 -0.75 4.34 4.42 2wvvA1 ALA 86 HB3 0.34 0.04 -0.17 -0.04 1.41 1.58 2wvvA1 GLU 87 H 0.14 0.02 -0.26 -0.55 8.60 7.96 2wvvA1 GLU 87 HA -0.39 0.09 0.44 -0.75 4.29 3.67 2wvvA1 GLU 87 HB2 -1.42 -0.02 0.07 -0.04 2.09 0.69 2wvvA1 GLU 87 HB3 -0.85 -0.07 0.04 -0.04 1.99 1.07 2wvvA1 GLU 87 HG2 -0.01 0.10 -0.29 -0.04 2.34 2.10 2wvvA1 GLU 87 HG3 -0.48 0.06 -0.08 -0.04 2.34 1.80 2wvvA1 TRP 88 H 0.36 0.49 -0.52 -0.55 7.97 7.76 2wvvA1 TRP 88 HA -0.04 0.11 0.76 -0.75 4.62 4.70 2wvvA1 TRP 88 HB2 0.02 0.19 0.03 -0.04 3.23 3.44 2wvvA1 TRP 88 HB3 -1.49 -0.03 0.10 -0.04 3.23 1.76 2wvvA1 TRP 88 HD1 0.20 -0.10 -0.14 -0.04 7.22 7.14 2wvvA1 TRP 88 HE1 0.37 0.02 -0.06 -0.04 10.20 10.48 2wvvA1 TRP 88 HE3 -0.52 -0.05 0.04 -0.04 7.59 7.02 2wvvA1 TRP 88 HZ2 0.53 -0.01 -0.02 -0.04 7.44 7.90 2wvvA1 TRP 88 HZ3 0.14 0.04 -0.02 -0.04 7.13 7.26 2wvvA1 TRP 88 HH2 0.46 0.01 -0.02 -0.04 7.19 7.60 2wvvA1 LEU 89 H 0.01 0.43 -0.33 -0.55 8.37 7.93 2wvvA1 LEU 89 HA -0.09 0.04 0.21 -0.75 4.35 3.75 2wvvA1 LEU 89 HB2 0.27 0.07 0.08 -0.04 1.64 2.02 2wvvA1 LEU 89 HB3 0.20 0.00 0.03 -0.04 1.64 1.83 2wvvA1 LEU 89 HG -0.04 -0.01 -0.30 -0.04 1.64 1.25 2wvvA1 LEU 89 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 2wvvA1 LEU 89 HD23 0.52 -0.03 -0.27 -0.04 0.89 1.07 2wvvA1 LYS 90 H -0.96 0.09 -0.34 -0.55 8.42 6.66 2wvvA1 LYS 90 HA -1.01 0.08 0.38 -0.75 4.32 3.02 2wvvA1 LYS 90 HB2 -2.07 -0.04 0.01 -0.04 1.87 -0.27 2wvvA1 LYS 90 HB3 -1.00 -0.03 -0.06 -0.04 1.79 0.65 2wvvA1 LYS 90 HG2 -0.69 0.13 -0.07 -0.04 1.46 0.79 2wvvA1 LYS 90 HG3 -0.77 -0.02 -0.07 -0.04 1.46 0.56 2wvvA1 LYS 90 HD2 -0.43 -0.07 -0.08 -0.04 1.69 1.07 2wvvA1 LYS 90 HD3 -0.85 -0.04 -0.12 -0.04 1.68 0.62 2wvvA1 LYS 90 HE2 -0.17 -0.03 -0.26 -0.04 2.99 2.49 2wvvA1 LYS 90 HE3 -0.11 0.05 -0.04 -0.04 2.99 2.84 2wvvA1 SER 91 H -0.74 0.23 -0.28 -0.55 8.46 7.13 2wvvA1 SER 91 HA -0.53 0.10 0.47 -0.75 4.49 3.77 2wvvA1 SER 91 HB2 -0.61 -0.10 0.08 -0.04 3.95 3.28 2wvvA1 SER 91 HB3 -0.71 0.07 0.12 -0.04 3.93 3.37 2wvvA1 TRP 92 H -0.66 0.31 -0.03 -0.55 7.97 7.04 2wvvA1 TRP 92 HA -0.02 0.05 0.32 -0.75 4.62 4.22 2wvvA1 TRP 92 HB2 -0.48 0.05 -0.04 -0.04 3.23 2.72 2wvvA1 TRP 92 HB3 0.09 0.00 -0.00 -0.04 3.23 3.28 2wvvA1 TRP 92 HD1 0.08 0.04 -0.28 -0.04 7.22 7.03 2wvvA1 TRP 92 HE1 0.23 0.22 -0.43 -0.04 10.20 10.17 2wvvA1 TRP 92 HE3 0.03 0.07 -0.10 -0.04 7.59 7.55 2wvvA1 TRP 92 HZ2 -0.13 -0.11 0.02 -0.04 7.44 7.19 2wvvA1 TRP 92 HZ3 -0.09 0.04 -0.04 -0.04 7.13 7.00 2wvvA1 TRP 92 HH2 -0.41 0.02 -0.01 -0.04 7.19 6.75 2wvvA1 ALA 93 H -0.33 0.54 -0.25 -0.55 8.40 7.82 2wvvA1 ALA 93 HA 0.01 0.14 0.56 -0.75 4.34 4.29 2wvvA1 ALA 93 HB3 -0.32 -0.02 -0.00 -0.04 1.41 1.03 2wvvA1 LYS 94 H -0.16 0.28 -0.67 -0.55 8.42 7.32 2wvvA1 LYS 94 HA -0.18 0.04 0.30 -0.75 4.32 3.73 2wvvA1 LYS 94 HB2 0.01 0.10 0.02 -0.04 1.87 1.96 2wvvA1 LYS 94 HB3 -0.04 -0.09 0.15 -0.04 1.79 1.77 2wvvA1 LYS 94 HG2 0.05 0.06 -0.18 -0.04 1.46 1.35 2wvvA1 LYS 94 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 2wvvA1 LYS 94 HD2 -0.08 0.41 0.13 -0.04 1.69 2.11 2wvvA1 LYS 94 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 2wvvA1 LYS 94 HE2 -0.05 -0.06 0.00 -0.04 2.99 2.85 2wvvA1 LYS 94 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.84 2wvvA1 VAL 95 H -0.37 0.53 0.00 -0.55 8.24 7.85 2wvvA1 VAL 95 HA -0.07 0.18 0.50 -0.75 4.13 3.98 2wvvA1 VAL 95 HB -0.41 -0.13 0.06 -0.04 2.12 1.59 2wvvA1 VAL 95 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2wvvA1 VAL 95 HG23 -0.98 0.00 -0.16 -0.04 0.95 -0.22 2wvvA1 PRO 96 HA -0.06 0.12 0.54 -0.51 4.44 4.54 2wvvA1 PRO 96 HB2 0.05 -0.22 0.04 -0.04 2.28 2.11 2wvvA1 PRO 96 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 2wvvA1 PRO 96 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 2wvvA1 PRO 96 HG3 0.02 0.14 0.11 -0.04 2.03 2.26 2wvvA1 PRO 96 HD2 0.10 0.00 0.21 -0.04 3.68 3.96 2wvvA1 PRO 96 HD3 0.04 0.38 0.31 -0.04 3.65 4.34 2wvvA1 ALA 97 H -0.03 0.21 0.18 -0.55 8.40 8.22 2wvvA1 ALA 97 HA 0.03 0.05 0.32 -0.75 4.34 3.99 2wvvA1 ALA 97 HB3 -0.01 0.05 0.15 -0.04 1.41 1.55 2wvvA1 ASP 98 H 0.04 0.08 -0.15 -0.55 8.40 7.82 2wvvA1 ASP 98 HA 0.06 0.10 0.40 -0.75 4.63 4.44 2wvvA1 ASP 98 HB2 0.06 -0.01 0.03 -0.04 2.71 2.75 2wvvA1 ASP 98 HB3 0.07 0.07 0.02 -0.04 2.70 2.81 2wvvA1 GLU 99 H 0.10 0.12 -0.24 -0.55 8.60 8.03 2wvvA1 GLU 99 HA 0.12 0.09 0.36 -0.75 4.29 4.11 2wvvA1 GLU 99 HB2 0.15 -0.03 0.07 -0.04 2.09 2.24 2wvvA1 GLU 99 HB3 0.20 0.08 0.06 -0.04 1.99 2.29 2wvvA1 GLU 99 HG2 0.43 -0.01 -0.12 -0.04 2.34 2.60 2wvvA1 GLU 99 HG3 0.20 0.00 0.03 -0.04 2.34 2.53 2wvvA1 TRP 100 H 0.22 0.57 -0.16 -0.55 7.97 8.05 2wvvA1 TRP 100 HA -0.05 0.03 0.38 -0.75 4.62 4.23 2wvvA1 TRP 100 HB2 -0.22 0.05 -0.06 -0.04 3.23 2.96 2wvvA1 TRP 100 HB3 -0.11 0.09 0.04 -0.04 3.23 3.20 2wvvA1 TRP 100 HD1 -0.07 0.10 -0.17 -0.04 7.22 7.04 2wvvA1 TRP 100 HE1 0.00 -0.16 -0.07 -0.04 10.20 9.93 2wvvA1 TRP 100 HE3 -0.90 0.08 -0.07 -0.04 7.59 6.66 2wvvA1 TRP 100 HZ2 0.14 -0.15 -0.09 -0.04 7.44 7.30 2wvvA1 TRP 100 HZ3 -0.65 0.08 -0.17 -0.04 7.13 6.35 2wvvA1 TRP 100 HH2 0.06 0.03 -0.04 -0.04 7.19 7.20 2wvvA1 LEU 101 H 0.09 0.60 -0.15 -0.55 8.37 8.36 2wvvA1 LEU 101 HA -0.17 -0.04 0.37 -0.75 4.35 3.76 2wvvA1 LEU 101 HB2 -0.12 0.15 0.11 -0.04 1.64 1.74 2wvvA1 LEU 101 HB3 -0.14 -0.04 0.11 -0.04 1.64 1.52 2wvvA1 LEU 101 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 2wvvA1 LEU 101 HD13 -0.98 0.00 0.00 -0.04 0.93 -0.08 2wvvA1 LEU 101 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.71 2wvvA1 LYS 102 H 0.01 0.32 -0.48 -0.55 8.42 7.72 2wvvA1 LYS 102 HA 0.00 0.07 0.61 -0.75 4.32 4.24 2wvvA1 LYS 102 HB2 0.05 0.23 0.09 -0.04 1.87 2.19 2wvvA1 LYS 102 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 2wvvA1 LYS 102 HG2 0.04 -0.04 0.06 -0.04 1.46 1.49 2wvvA1 LYS 102 HG3 0.06 0.26 0.10 -0.04 1.46 1.83 2wvvA1 LYS 102 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 2wvvA1 LYS 102 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2wvvA1 LYS 102 HE2 0.06 0.00 -0.06 -0.04 2.99 2.95 2wvvA1 LYS 102 HE3 0.07 -0.07 -0.25 -0.04 2.99 2.71 2wvvA1 LEU 103 H -0.21 0.52 -0.30 -0.55 8.37 7.83 2wvvA1 LEU 103 HA -0.13 0.06 0.50 -0.75 4.35 4.03 2wvvA1 LEU 103 HB2 -0.57 0.01 0.08 -0.04 1.64 1.12 2wvvA1 LEU 103 HB3 -0.33 -0.06 0.06 -0.04 1.64 1.28 2wvvA1 LEU 103 HG -0.32 0.16 0.14 -0.04 1.64 1.58 2wvvA1 LEU 103 HD13 -1.43 -0.01 -0.01 -0.04 0.93 -0.57 2wvvA1 LEU 103 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 2wvvA1 MET 104 H -0.19 0.46 -0.40 -0.55 8.47 7.79 2wvvA1 MET 104 HA -0.24 -0.05 0.45 -0.75 4.52 3.92 2wvvA1 MET 104 HB2 -0.03 0.13 0.17 -0.04 2.15 2.37 2wvvA1 MET 104 HB3 -0.02 0.15 0.04 -0.04 2.03 2.16 2wvvA1 MET 104 HG2 -0.32 -0.08 -0.03 -0.04 2.63 2.17 2wvvA1 MET 104 HG3 -0.30 -0.09 0.08 -0.04 2.56 2.20 2wvvA1 MET 104 HE3 0.11 0.01 0.10 -0.04 2.10 2.27 2wvvA1 ASP 105 H -0.04 0.40 -0.25 -0.55 8.40 7.96 2wvvA1 ASP 105 HA 0.01 0.08 0.48 -0.75 4.63 4.45 2wvvA1 ASP 105 HB2 -0.02 0.10 0.08 -0.04 2.71 2.84 2wvvA1 ASP 105 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.73 2wvvA1 GLN 106 H -0.03 0.52 -0.51 -0.55 8.47 7.90 2wvvA1 GLN 106 HA -0.03 0.19 0.88 -0.75 4.36 4.65 2wvvA1 GLN 106 HB2 -0.06 0.07 0.07 -0.04 2.15 2.19 2wvvA1 GLN 106 HB3 -0.06 -0.07 0.14 -0.04 2.02 1.99 2wvvA1 GLN 106 HG2 -0.04 0.03 -0.08 -0.04 2.40 2.26 2wvvA1 GLN 106 HG3 -0.05 -0.00 -0.11 -0.04 2.39 2.19 2wvvA1 GLN 106 HE21 -0.10 -0.04 -0.03 -0.04 6.97 6.76 2wvvA1 GLN 106 HE22 -0.07 0.04 -0.05 -0.04 7.69 7.57 2wvvA1 TRP 107 H 0.11 0.43 -0.12 -0.55 7.97 7.84 2wvvA1 TRP 107 HA -0.21 0.00 0.58 -0.75 4.62 4.23 2wvvA1 TRP 107 HB2 -0.36 -0.06 0.09 -0.04 3.23 2.86 2wvvA1 TRP 107 HB3 -0.16 0.12 0.27 -0.04 3.23 3.42 2wvvA1 TRP 107 HD1 -0.03 -0.06 -0.05 -0.04 7.22 7.04 2wvvA1 TRP 107 HE1 -0.32 0.00 -0.06 -0.04 10.20 9.77 2wvvA1 TRP 107 HE3 -0.47 0.01 -0.12 -0.04 7.59 6.98 2wvvA1 TRP 107 HZ2 -1.62 -0.00 -0.09 -0.04 7.44 5.69 2wvvA1 TRP 107 HZ3 -0.66 0.10 -0.20 -0.04 7.13 6.33 2wvvA1 TRP 107 HH2 -2.70 -0.06 -0.17 -0.04 7.19 4.23 2wvvA1 ASN 108 H -0.48 0.22 0.08 -0.55 8.53 7.80 2wvvA1 ASN 108 HA -0.15 0.09 0.57 -0.75 4.76 4.52 2wvvA1 ASN 108 HB2 -0.02 0.07 -0.40 -0.04 2.88 2.48 2wvvA1 ASN 108 HB3 -0.09 -0.00 0.07 -0.04 2.79 2.73 2wvvA1 ASN 108 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 2wvvA1 ASN 108 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2wvvA1 PRO 109 HA -0.31 0.03 0.46 -0.51 4.44 4.11 2wvvA1 PRO 109 HB2 -0.07 -0.08 -0.04 -0.04 2.28 2.06 2wvvA1 PRO 109 HB3 -0.40 0.21 -0.02 -0.04 2.02 1.76 2wvvA1 PRO 109 HG2 -1.40 0.03 0.04 -0.04 2.03 0.66 2wvvA1 PRO 109 HG3 -1.38 -0.00 -0.01 -0.04 2.03 0.61 2wvvA1 PRO 109 HD2 -1.16 0.13 -0.04 -0.04 3.68 2.57 2wvvA1 PRO 109 HD3 -2.03 0.03 -0.08 -0.04 3.65 1.53 2wvvA1 THR 110 H -0.10 0.32 0.40 -0.55 8.28 8.35 2wvvA1 THR 110 HA 0.14 0.07 0.24 -0.75 4.39 4.09 2wvvA1 THR 110 HB -0.02 0.09 0.23 -0.04 4.32 4.58 2wvvA1 THR 110 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 2wvvA1 LYS 111 H 0.01 0.47 -0.07 -0.55 8.42 8.27 2wvvA1 LYS 111 HA 0.05 0.15 0.60 -0.75 4.32 4.36 2wvvA1 LYS 111 HB2 0.03 0.01 -0.16 -0.04 1.87 1.71 2wvvA1 LYS 111 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.71 2wvvA1 LYS 111 HG2 0.02 0.04 -0.04 -0.04 1.46 1.43 2wvvA1 LYS 111 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 2wvvA1 LYS 111 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.51 2wvvA1 LYS 111 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.53 2wvvA1 LYS 111 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2wvvA1 LYS 111 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2wvvA1 PHE 112 H 0.15 0.43 -0.27 -0.55 8.34 8.10 2wvvA1 PHE 112 HA -0.06 0.12 0.41 -0.75 4.62 4.34 2wvvA1 PHE 112 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.14 2wvvA1 PHE 112 HB3 -0.05 0.14 0.10 -0.04 3.06 3.21 2wvvA1 PHE 112 HD2 -0.48 0.07 -0.07 -0.04 7.28 6.76 2wvvA1 PHE 112 HE2 -1.16 -0.00 -0.08 -0.04 7.38 6.09 2wvvA1 PHE 112 HZ -0.34 0.02 -0.05 -0.04 7.32 6.92 2wvvA1 ASP 113 H -0.71 0.22 0.11 -0.55 8.40 7.47 2wvvA1 ASP 113 HA -0.51 0.13 0.66 -0.75 4.63 4.16 2wvvA1 ASP 113 HB2 -0.12 0.24 -0.12 -0.04 2.71 2.66 2wvvA1 ASP 113 HB3 -0.11 -0.04 0.16 -0.04 2.70 2.67 2wvvA1 ALA 114 H -0.82 0.25 0.06 -0.55 8.40 7.35 2wvvA1 ALA 114 HA -0.83 0.06 0.33 -0.75 4.34 3.14 2wvvA1 ALA 114 HB3 -0.26 0.04 -0.06 -0.04 1.41 1.09 2wvvA1 LYS 115 H -0.22 0.10 -0.17 -0.55 8.42 7.58 2wvvA1 LYS 115 HA -0.11 0.15 0.48 -0.75 4.32 4.08 2wvvA1 LYS 115 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.74 2wvvA1 LYS 115 HB3 -0.05 0.08 -0.02 -0.04 1.79 1.76 2wvvA1 LYS 115 HG2 -0.06 0.09 0.02 -0.04 1.46 1.47 2wvvA1 LYS 115 HG3 -0.09 -0.09 0.04 -0.04 1.46 1.28 2wvvA1 LYS 115 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.58 2wvvA1 LYS 115 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 2wvvA1 LYS 115 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.87 2wvvA1 LYS 115 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2wvvA1 LYS 116 H -0.08 0.16 -0.23 -0.55 8.42 7.71 2wvvA1 LYS 116 HA 0.01 0.09 0.49 -0.75 4.32 4.16 2wvvA1 LYS 116 HB2 0.13 0.15 0.15 -0.04 1.87 2.25 2wvvA1 LYS 116 HB3 0.09 -0.01 0.02 -0.04 1.79 1.85 2wvvA1 LYS 116 HG2 0.00 0.02 0.02 -0.04 1.46 1.45 2wvvA1 LYS 116 HG3 -0.03 -0.07 0.03 -0.04 1.46 1.36 2wvvA1 LYS 116 HD2 0.03 0.08 0.03 -0.04 1.69 1.78 2wvvA1 LYS 116 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2wvvA1 LYS 116 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2wvvA1 LYS 116 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wvvA1 TRP 117 H 0.24 0.38 -0.13 -0.55 7.97 7.91 2wvvA1 TRP 117 HA -0.02 0.01 0.41 -0.75 4.62 4.27 2wvvA1 TRP 117 HB2 -0.20 0.12 0.15 -0.04 3.23 3.26 2wvvA1 TRP 117 HB3 0.05 -0.01 -0.04 -0.04 3.23 3.18 2wvvA1 TRP 117 HD1 -0.03 -0.04 -0.01 -0.04 7.22 7.10 2wvvA1 TRP 117 HE1 -0.15 0.48 0.11 -0.04 10.20 10.60 2wvvA1 TRP 117 HE3 0.29 0.03 -0.08 -0.04 7.59 7.79 2wvvA1 TRP 117 HZ2 -1.06 -0.01 -0.13 -0.04 7.44 6.19 2wvvA1 TRP 117 HZ3 0.11 -0.03 -0.09 -0.04 7.13 7.08 2wvvA1 TRP 117 HH2 -1.88 -0.02 -0.10 -0.04 7.19 5.14 2wvvA1 ALA 118 H -0.06 0.47 -0.19 -0.55 8.40 8.08 2wvvA1 ALA 118 HA 0.16 0.03 0.35 -0.75 4.34 4.13 2wvvA1 ALA 118 HB3 -0.13 0.02 -0.09 -0.04 1.41 1.16 2wvvA1 LYS 119 H -0.01 0.47 -0.17 -0.55 8.42 8.16 2wvvA1 LYS 119 HA -0.01 0.09 0.49 -0.75 4.32 4.13 2wvvA1 LYS 119 HB2 -0.02 0.03 0.17 -0.04 1.87 2.01 2wvvA1 LYS 119 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2wvvA1 LYS 119 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 2wvvA1 LYS 119 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 2wvvA1 LYS 119 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2wvvA1 LYS 119 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2wvvA1 LYS 119 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2wvvA1 LYS 119 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2wvvA1 MET 120 H -0.06 0.50 -0.23 -0.55 8.47 8.14 2wvvA1 MET 120 HA -0.13 0.02 0.46 -0.75 4.52 4.11 2wvvA1 MET 120 HB2 -0.24 0.00 0.11 -0.04 2.15 1.97 2wvvA1 MET 120 HB3 -0.35 0.13 0.16 -0.04 2.03 1.92 2wvvA1 MET 120 HG2 -0.48 0.02 -0.22 -0.04 2.63 1.92 2wvvA1 MET 120 HG3 -0.34 -0.03 0.01 -0.04 2.56 2.16 2wvvA1 MET 120 HE3 -0.48 -0.01 -0.13 -0.04 2.10 1.44 2wvvA1 ALA 121 H -0.05 0.51 -0.12 -0.55 8.40 8.19 2wvvA1 ALA 121 HA -0.15 -0.03 0.40 -0.75 4.34 3.80 2wvvA1 ALA 121 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 2wvvA1 LYS 122 H 0.00 0.43 -0.25 -0.55 8.42 8.05 2wvvA1 LYS 122 HA -0.01 0.16 0.33 -0.75 4.32 4.05 2wvvA1 LYS 122 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2wvvA1 LYS 122 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.94 2wvvA1 LYS 122 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 2wvvA1 LYS 122 HG3 -0.01 -0.00 -0.18 -0.04 1.46 1.22 2wvvA1 LYS 122 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 2wvvA1 LYS 122 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.54 2wvvA1 LYS 122 HE2 -0.03 -0.05 0.04 -0.04 2.99 2.91 2wvvA1 LYS 122 HE3 -0.01 0.06 0.04 -0.04 2.99 3.04 2wvvA1 GLU 123 H -0.03 0.51 -0.12 -0.55 8.60 8.40 2wvvA1 GLU 123 HA -0.01 0.05 0.42 -0.75 4.29 4.00 2wvvA1 GLU 123 HB2 -0.05 0.06 0.14 -0.04 2.09 2.20 2wvvA1 GLU 123 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.88 2wvvA1 GLU 123 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2wvvA1 GLU 123 HG3 -0.02 0.10 0.07 -0.04 2.34 2.45 2wvvA1 MET 124 H -0.05 0.41 -0.25 -0.55 8.47 8.03 2wvvA1 MET 124 HA 0.02 0.10 0.59 -0.75 4.52 4.49 2wvvA1 MET 124 HB2 -0.06 -0.10 0.10 -0.04 2.15 2.06 2wvvA1 MET 124 HB3 -0.05 0.08 0.11 -0.04 2.03 2.12 2wvvA1 MET 124 HG2 0.05 0.03 -0.21 -0.04 2.63 2.46 2wvvA1 MET 124 HG3 0.07 -0.00 0.13 -0.04 2.56 2.71 2wvvA1 MET 124 HE3 0.15 0.00 -0.07 -0.04 2.10 2.14 2wvvA1 GLY 125 H 0.02 0.39 -0.41 -0.55 8.43 7.87 2wvvA1 GLY 125 HA2 0.07 0.09 0.25 -0.51 4.01 3.91 2wvvA1 GLY 125 HA3 0.17 0.03 0.56 -0.51 4.01 4.26 2wvvA1 THR 126 H -0.00 0.21 -0.08 -0.55 8.28 7.86 2wvvA1 THR 126 HA 0.00 0.16 0.55 -0.75 4.39 4.35 2wvvA1 THR 126 HB -0.19 -0.01 0.08 -0.04 4.32 4.16 2wvvA1 THR 126 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 2wvvA1 LYS 127 H -0.01 0.68 0.41 -0.55 8.42 8.94 2wvvA1 LYS 127 HA -0.04 0.22 0.88 -0.75 4.32 4.63 2wvvA1 LYS 127 HB2 0.12 -0.01 0.15 -0.04 1.87 2.09 2wvvA1 LYS 127 HB3 -0.00 -0.07 0.19 -0.04 1.79 1.86 2wvvA1 LYS 127 HG2 0.00 0.11 0.01 -0.04 1.46 1.54 2wvvA1 LYS 127 HG3 -0.08 0.06 0.18 -0.04 1.46 1.58 2wvvA1 LYS 127 HD2 -0.16 -0.06 0.07 -0.04 1.69 1.50 2wvvA1 LYS 127 HD3 -0.16 0.09 -0.08 -0.04 1.68 1.48 2wvvA1 LYS 127 HE2 -1.16 0.07 -0.00 -0.04 2.99 1.86 2wvvA1 LYS 127 HE3 -0.73 -0.05 0.03 -0.04 2.99 2.21 2wvvA1 TYR 128 H -0.18 0.21 0.21 -0.55 8.29 7.98 2wvvA1 TYR 128 HA -0.24 0.24 0.49 -0.75 4.56 4.29 2wvvA1 TYR 128 HB2 -0.61 0.00 -0.08 -0.04 3.06 2.33 2wvvA1 TYR 128 HB3 -0.30 0.11 -0.16 -0.04 2.98 2.58 2wvvA1 TYR 128 HD2 -0.70 -0.00 -0.39 -0.04 7.15 6.01 2wvvA1 TYR 128 HE2 -0.28 -0.03 -0.46 -0.04 6.85 6.04 2wvvA1 VAL 129 H -0.25 0.67 0.26 -0.55 8.24 8.37 2wvvA1 VAL 129 HA -0.37 0.18 0.97 -0.75 4.13 4.16 2wvvA1 VAL 129 HB -0.74 -0.00 0.00 -0.04 2.12 1.34 2wvvA1 VAL 129 HG13 -0.21 -0.03 -0.24 -0.04 0.97 0.45 2wvvA1 VAL 129 HG23 -0.53 0.00 -0.27 -0.04 0.95 0.11 2wvvA1 LYS 130 H -0.33 0.77 0.35 -0.55 8.42 8.66 2wvvA1 LYS 130 HA -0.08 0.24 0.94 -0.75 4.32 4.67 2wvvA1 LYS 130 HB2 -1.46 -0.09 0.06 -0.04 1.87 0.34 2wvvA1 LYS 130 HB3 -0.55 -0.06 -0.13 -0.04 1.79 1.02 2wvvA1 LYS 130 HG2 -0.05 0.03 -0.26 -0.04 1.46 1.14 2wvvA1 LYS 130 HG3 -0.41 0.09 -0.19 -0.04 1.46 0.91 2wvvA1 LYS 130 HD2 -0.09 0.08 -0.24 -0.04 1.69 1.39 2wvvA1 LYS 130 HD3 -1.08 -0.06 -0.19 -0.04 1.68 0.30 2wvvA1 LYS 130 HE2 -0.62 -0.04 -0.21 -0.04 2.99 2.09 2wvvA1 LYS 130 HE3 -0.02 -0.05 -0.26 -0.04 2.99 2.62 2wvvA1 ILE 131 H 0.14 0.58 0.33 -0.55 8.25 8.76 2wvvA1 ILE 131 HA 0.22 0.19 1.04 -0.75 4.18 4.87 2wvvA1 ILE 131 HB 0.24 0.02 0.08 -0.04 1.89 2.19 2wvvA1 ILE 131 HG12 0.27 0.00 -0.23 -0.04 1.49 1.49 2wvvA1 ILE 131 HG13 0.12 0.04 -0.34 -0.04 1.21 0.99 2wvvA1 ILE 131 HG23 0.28 0.00 -0.19 -0.04 0.93 0.98 2wvvA1 ILE 131 HD13 0.37 0.01 -0.12 -0.04 0.88 1.09 2wvvA1 THR 132 H 0.19 0.54 0.30 -0.55 8.28 8.76 2wvvA1 THR 132 HA 0.21 0.02 0.54 -0.75 4.39 4.41 2wvvA1 THR 132 HB 0.01 -0.09 -0.10 -0.04 4.32 4.11 2wvvA1 THR 132 HG23 -0.84 0.04 0.04 -0.04 1.22 0.41 2wvvA1 THR 133 H 0.25 0.63 0.38 -0.55 8.28 8.99 2wvvA1 THR 133 HA 0.07 0.03 0.58 -0.75 4.39 4.32 2wvvA1 THR 133 HB -0.19 -0.10 0.10 -0.04 4.32 4.09 2wvvA1 THR 133 HG23 -0.65 0.03 0.07 -0.04 1.22 0.63 2wvvA1 LYS 134 H 0.23 0.21 -0.04 -0.55 8.42 8.27 2wvvA1 LYS 134 HA 0.04 0.30 0.56 -0.75 4.32 4.47 2wvvA1 LYS 134 HB2 0.26 0.05 -0.16 -0.04 1.87 1.98 2wvvA1 LYS 134 HB3 -0.19 -0.06 0.05 -0.04 1.79 1.55 2wvvA1 LYS 134 HG2 -0.14 0.15 -0.17 -0.04 1.46 1.25 2wvvA1 LYS 134 HG3 -0.06 0.00 -0.43 -0.04 1.46 0.93 2wvvA1 LYS 134 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2wvvA1 LYS 134 HD3 0.05 -0.04 -0.08 -0.04 1.68 1.57 2wvvA1 LYS 134 HE2 -0.91 -0.08 -0.04 -0.04 2.99 1.92 2wvvA1 LYS 134 HE3 -0.35 0.13 -0.06 -0.04 2.99 2.68 2wvvA1 HIS 135 H 0.14 0.14 0.06 -0.55 8.41 8.21 2wvvA1 HIS 135 HA 0.06 0.20 0.74 -0.75 4.63 4.88 2wvvA1 HIS 135 HB2 0.09 0.09 0.03 -0.04 3.26 3.42 2wvvA1 HIS 135 HB3 0.07 -0.11 0.10 -0.04 3.20 3.21 2wvvA1 HIS 135 HD2 -0.58 0.06 -0.06 -0.04 6.97 6.35 2wvvA1 HIS 135 HE1 -0.58 0.04 -0.06 -0.04 7.75 7.10 2wvvA1 HIS 136 H -0.73 0.12 0.11 -0.55 8.41 7.37 2wvvA1 HIS 136 HA -0.82 0.43 0.31 -0.75 4.63 3.80 2wvvA1 HIS 136 HB2 -2.15 -0.01 0.04 -0.04 3.26 1.11 2wvvA1 HIS 136 HB3 -2.67 0.02 -0.03 -0.04 3.20 0.49 2wvvA1 HIS 136 HD2 -1.59 0.02 -0.03 -0.04 6.97 5.33 2wvvA1 HIS 136 HE1 -0.08 -0.07 -0.05 -0.04 7.75 7.50 2wvvA1 GLU 137 H -0.20 0.01 -0.19 -0.55 8.60 7.67 2wvvA1 GLU 137 HA 0.12 0.09 0.37 -0.75 4.29 4.11 2wvvA1 GLU 137 HB2 0.41 0.09 0.01 -0.04 2.09 2.56 2wvvA1 GLU 137 HB3 0.21 0.02 0.07 -0.04 1.99 2.25 2wvvA1 GLU 137 HG2 0.24 -0.07 0.01 -0.04 2.34 2.48 2wvvA1 GLU 137 HG3 0.19 -0.07 -0.06 -0.04 2.34 2.36 2wvvA1 GLY 138 H -0.06 0.31 -0.43 -0.55 8.43 7.71 2wvvA1 GLY 138 HA2 -0.04 0.16 0.22 -0.51 4.01 3.85 2wvvA1 GLY 138 HA3 0.02 0.02 0.44 -0.51 4.01 3.98 2wvvA1 PHE 139 H 0.16 -0.14 -0.32 -0.55 8.34 7.49 2wvvA1 PHE 139 HA -0.09 0.35 0.58 -0.75 4.62 4.71 2wvvA1 PHE 139 HB2 -0.12 0.04 -0.02 -0.04 3.15 3.01 2wvvA1 PHE 139 HB3 -0.16 -0.24 0.07 -0.04 3.06 2.69 2wvvA1 PHE 139 HD2 -0.37 -0.09 -0.19 -0.04 7.28 6.58 2wvvA1 PHE 139 HE2 -1.10 0.10 -0.35 -0.04 7.38 5.99 2wvvA1 PHE 139 HZ -1.40 0.05 -0.16 -0.04 7.32 5.76 2wvvA1 CYS 140 H -0.64 0.59 0.48 -0.55 8.50 8.38 2wvvA1 CYS 140 HA -0.38 0.27 0.95 -0.75 4.58 4.66 2wvvA1 CYS 140 HB2 -0.86 -0.03 0.34 -0.04 2.97 2.38 2wvvA1 CYS 140 HB3 -1.75 -0.08 0.21 -0.04 2.97 1.32 2wvvA1 LEU 141 H -0.05 0.77 0.43 -0.55 8.37 8.97 2wvvA1 LEU 141 HA -0.48 0.08 0.70 -0.75 4.35 3.90 2wvvA1 LEU 141 HB2 0.06 0.10 0.23 -0.04 1.64 2.00 2wvvA1 LEU 141 HB3 0.01 -0.15 0.15 -0.04 1.64 1.61 2wvvA1 LEU 141 HG -0.14 0.03 0.02 -0.04 1.64 1.52 2wvvA1 LEU 141 HD13 0.22 0.09 0.06 -0.04 0.93 1.26 2wvvA1 LEU 141 HD23 -0.37 -0.03 -0.08 -0.04 0.89 0.37 2wvvA1 TRP 142 H 0.11 0.15 -0.07 -0.55 7.97 7.61 2wvvA1 TRP 142 HA -0.04 0.10 0.74 -0.75 4.62 4.67 2wvvA1 TRP 142 HB2 0.19 0.08 0.08 -0.04 3.23 3.54 2wvvA1 TRP 142 HB3 -0.05 -0.03 0.00 -0.04 3.23 3.11 2wvvA1 TRP 142 HD1 0.09 0.10 -0.28 -0.04 7.22 7.10 2wvvA1 TRP 142 HE1 0.07 -0.01 -0.09 -0.04 10.20 10.13 2wvvA1 TRP 142 HE3 -0.14 -0.10 0.14 -0.04 7.59 7.45 2wvvA1 TRP 142 HZ2 0.07 0.01 0.03 -0.04 7.44 7.50 2wvvA1 TRP 142 HZ3 -0.03 0.08 -0.23 -0.04 7.13 6.91 2wvvA1 TRP 142 HH2 0.23 0.03 -0.06 -0.04 7.19 7.34 2wvvA1 PRO 143 HA -0.26 0.01 0.44 -0.51 4.44 4.12 2wvvA1 PRO 143 HB2 -0.04 0.10 0.15 -0.04 2.28 2.44 2wvvA1 PRO 143 HB3 -0.04 0.06 0.05 -0.04 2.02 2.04 2wvvA1 PRO 143 HG2 0.11 0.07 0.09 -0.04 2.03 2.25 2wvvA1 PRO 143 HG3 0.08 0.07 0.08 -0.04 2.03 2.21 2wvvA1 PRO 143 HD2 0.37 0.11 0.14 -0.04 3.68 4.26 2wvvA1 PRO 143 HD3 0.14 0.05 0.16 -0.04 3.65 3.96 2wvvA1 SER 144 H -0.88 0.39 0.15 -0.55 8.46 7.57 2wvvA1 SER 144 HA -0.10 0.04 0.27 -0.75 4.49 3.95 2wvvA1 SER 144 HB2 -1.33 0.04 0.08 -0.04 3.95 2.71 2wvvA1 SER 144 HB3 -0.50 0.04 0.10 -0.04 3.93 3.53 2wvvA1 LYS 145 H -0.10 0.15 0.18 -0.55 8.42 8.09 2wvvA1 LYS 145 HA -0.17 0.21 0.69 -0.75 4.32 4.29 2wvvA1 LYS 145 HB2 -0.25 0.01 0.15 -0.04 1.87 1.75 2wvvA1 LYS 145 HB3 -0.17 0.06 0.12 -0.04 1.79 1.75 2wvvA1 LYS 145 HG2 -0.54 -0.05 0.05 -0.04 1.46 0.88 2wvvA1 LYS 145 HG3 -1.08 0.00 -0.15 -0.04 1.46 0.19 2wvvA1 LYS 145 HD2 -0.23 -0.00 0.00 -0.04 1.69 1.42 2wvvA1 LYS 145 HD3 -0.15 0.02 0.02 -0.04 1.68 1.54 2wvvA1 LYS 145 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2wvvA1 LYS 145 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.67 2wvvA1 TYR 146 H -0.01 -0.01 -0.35 -0.55 8.29 7.36 2wvvA1 TYR 146 HA 0.05 0.22 0.64 -0.75 4.56 4.72 2wvvA1 TYR 146 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.95 2wvvA1 TYR 146 HB3 0.16 0.01 0.11 -0.04 2.98 3.21 2wvvA1 TYR 146 HD2 0.06 -0.01 -0.07 -0.04 7.15 7.09 2wvvA1 TYR 146 HE2 0.04 0.05 -0.05 -0.04 6.85 6.84 2wvvA1 THR 147 H -0.02 0.37 -0.28 -0.55 8.28 7.80 2wvvA1 THR 147 HA 0.03 0.13 0.60 -0.75 4.39 4.39 2wvvA1 THR 147 HB 0.34 0.12 -0.17 -0.04 4.32 4.57 2wvvA1 THR 147 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 2wvvA1 LYS 148 H -0.28 0.15 0.11 -0.55 8.42 7.85 2wvvA1 LYS 148 HA -0.17 0.23 0.75 -0.75 4.32 4.37 2wvvA1 LYS 148 HB2 -0.23 0.04 0.13 -0.04 1.87 1.78 2wvvA1 LYS 148 HB3 -0.21 0.03 0.07 -0.04 1.79 1.64 2wvvA1 LYS 148 HG2 -0.59 -0.04 0.09 -0.04 1.46 0.87 2wvvA1 LYS 148 HG3 -1.11 0.02 -0.11 -0.04 1.46 0.21 2wvvA1 LYS 148 HD2 -0.20 0.03 0.00 -0.04 1.69 1.48 2wvvA1 LYS 148 HD3 -0.19 0.01 0.01 -0.04 1.68 1.47 2wvvA1 LYS 148 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 2wvvA1 LYS 148 HE3 -0.44 -0.01 -0.01 -0.04 2.99 2.49 2wvvA1 TYR 149 H -0.19 0.05 -0.18 -0.55 8.29 7.41 2wvvA1 TYR 149 HA 0.03 0.19 0.58 -0.75 4.56 4.61 2wvvA1 TYR 149 HB2 0.02 0.07 0.15 -0.04 3.06 3.25 2wvvA1 TYR 149 HB3 0.11 -0.05 0.06 -0.04 2.98 3.06 2wvvA1 TYR 149 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 2wvvA1 TYR 149 HE2 0.02 0.08 0.01 -0.04 6.85 6.92 2wvvA1 THR 150 H -0.04 0.56 0.12 -0.55 8.28 8.37 2wvvA1 THR 150 HA -0.60 0.11 1.02 -0.75 4.39 4.16 2wvvA1 THR 150 HB -0.48 0.15 0.22 -0.04 4.32 4.17 2wvvA1 THR 150 HG23 -0.36 0.04 -0.20 -0.04 1.22 0.65 2wvvA1 VAL 151 H -0.57 0.50 0.14 -0.55 8.24 7.76 2wvvA1 VAL 151 HA -0.08 0.04 0.40 -0.75 4.13 3.73 2wvvA1 VAL 151 HB 0.02 0.19 -0.10 -0.04 2.12 2.18 2wvvA1 VAL 151 HG13 -0.38 0.03 0.11 -0.04 0.97 0.69 2wvvA1 VAL 151 HG23 -0.15 0.02 -0.31 -0.04 0.95 0.47 2wvvA1 ALA 152 H -0.13 -0.01 -0.40 -0.55 8.40 7.32 2wvvA1 ALA 152 HA -0.01 0.28 0.47 -0.75 4.34 4.33 2wvvA1 ALA 152 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 2wvvA1 ASN 153 H -0.02 0.32 -0.31 -0.55 8.53 7.98 2wvvA1 ASN 153 HA 0.00 0.20 0.77 -0.75 4.76 4.98 2wvvA1 ASN 153 HB2 -0.01 0.09 0.25 -0.04 2.88 3.16 2wvvA1 ASN 153 HB3 -0.01 -0.05 0.22 -0.04 2.79 2.91 2wvvA1 ASN 153 HD21 -0.09 -0.04 0.04 -0.04 7.03 6.90 2wvvA1 ASN 153 HD22 -0.10 0.40 0.24 -0.04 7.74 8.25 2wvvA1 THR 154 H 0.07 0.33 -0.39 -0.55 8.28 7.74 2wvvA1 THR 154 HA 0.09 0.23 0.77 -0.75 4.39 4.72 2wvvA1 THR 154 HB 0.32 0.23 0.26 -0.04 4.32 5.09 2wvvA1 THR 154 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.12 2wvvA1 PRO 155 HA 0.05 0.05 0.43 -0.51 4.44 4.46 2wvvA1 PRO 155 HB2 0.07 0.03 -0.04 -0.04 2.28 2.30 2wvvA1 PRO 155 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 2wvvA1 PRO 155 HG2 0.03 0.14 -0.04 -0.04 2.03 2.13 2wvvA1 PRO 155 HG3 0.03 -0.02 0.07 -0.04 2.03 2.08 2wvvA1 PRO 155 HD2 0.12 0.23 0.18 -0.04 3.68 4.16 2wvvA1 PRO 155 HD3 0.06 0.09 0.19 -0.04 3.65 3.96 2wvvA1 TYR 156 H 0.29 0.22 -0.28 -0.55 8.29 7.97 2wvvA1 TYR 156 HA 0.03 0.09 0.49 -0.75 4.56 4.41 2wvvA1 TYR 156 HB2 -0.01 0.07 0.05 -0.04 3.06 3.14 2wvvA1 TYR 156 HB3 0.21 -0.01 -0.03 -0.04 2.98 3.11 2wvvA1 TYR 156 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.99 2wvvA1 TYR 156 HE2 0.05 -0.02 -0.13 -0.04 6.85 6.70 2wvvA1 LYS 157 H 0.18 0.19 -0.11 -0.55 8.42 8.13 2wvvA1 LYS 157 HA 0.06 0.15 0.44 -0.75 4.32 4.21 2wvvA1 LYS 157 HB2 -0.05 0.13 -0.06 -0.04 1.87 1.85 2wvvA1 LYS 157 HB3 -0.01 -0.12 0.04 -0.04 1.79 1.66 2wvvA1 LYS 157 HG2 0.01 0.13 0.05 -0.04 1.46 1.61 2wvvA1 LYS 157 HG3 0.01 0.11 -0.33 -0.04 1.46 1.21 2wvvA1 LYS 157 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 2wvvA1 LYS 157 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.56 2wvvA1 LYS 157 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 2wvvA1 LYS 157 HE3 -0.01 -0.09 -0.01 -0.04 2.99 2.84 2wvvA1 ARG 158 H -0.02 0.26 -0.56 -0.55 8.46 7.59 2wvvA1 ARG 158 HA 0.01 0.07 0.22 -0.75 4.34 3.88 2wvvA1 ARG 158 HB2 -0.07 0.01 0.00 -0.04 1.90 1.80 2wvvA1 ARG 158 HB3 0.07 -0.07 -0.10 -0.04 1.80 1.66 2wvvA1 ARG 158 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.55 2wvvA1 ARG 158 HG3 -0.28 0.22 0.08 -0.04 1.67 1.64 2wvvA1 ARG 158 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 2wvvA1 ARG 158 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2wvvA1 ASP 159 H 0.08 0.18 0.10 -0.55 8.40 8.20 2wvvA1 ASP 159 HA 0.09 0.11 0.66 -0.75 4.63 4.73 2wvvA1 ASP 159 HB2 0.12 0.11 0.16 -0.04 2.71 3.07 2wvvA1 ASP 159 HB3 0.13 0.03 0.23 -0.04 2.70 3.06 2wvvA1 ILE 160 H 0.08 0.48 0.14 -0.55 8.25 8.39 2wvvA1 ILE 160 HA 0.07 0.01 0.32 -0.75 4.18 3.83 2wvvA1 ILE 160 HB -0.00 0.12 0.21 -0.04 1.89 2.17 2wvvA1 ILE 160 HG12 0.11 0.18 0.08 -0.04 1.49 1.81 2wvvA1 ILE 160 HG13 0.00 -0.02 0.01 -0.04 1.21 1.16 2wvvA1 ILE 160 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2wvvA1 ILE 160 HD13 -0.32 -0.02 -0.06 -0.04 0.88 0.44 2wvvA1 LEU 161 H 0.06 0.54 -0.01 -0.55 8.37 8.41 2wvvA1 LEU 161 HA 0.04 0.04 0.31 -0.75 4.35 3.99 2wvvA1 LEU 161 HB2 -0.00 -0.00 -0.14 -0.04 1.64 1.45 2wvvA1 LEU 161 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 2wvvA1 LEU 161 HG -0.67 0.04 -0.20 -0.04 1.64 0.77 2wvvA1 LEU 161 HD13 -0.16 0.00 -0.05 -0.04 0.93 0.68 2wvvA1 LEU 161 HD23 -0.79 0.00 -0.05 -0.04 0.89 0.01 2wvvA1 GLY 162 H 0.07 0.10 -0.18 -0.55 8.43 7.87 2wvvA1 GLY 162 HA2 0.05 0.08 0.38 -0.51 4.01 4.00 2wvvA1 GLY 162 HA3 0.24 0.08 0.29 -0.51 4.01 4.11 2wvvA1 GLU 163 H 0.13 0.47 -0.21 -0.55 8.60 8.44 2wvvA1 GLU 163 HA 0.08 0.05 0.46 -0.75 4.29 4.12 2wvvA1 GLU 163 HB2 0.27 0.11 0.12 -0.04 2.09 2.55 2wvvA1 GLU 163 HB3 0.12 -0.13 0.04 -0.04 1.99 1.98 2wvvA1 GLU 163 HG2 0.10 -0.01 0.00 -0.04 2.34 2.39 2wvvA1 GLU 163 HG3 0.15 0.20 -0.01 -0.04 2.34 2.64 2wvvA1 LEU 164 H 0.13 0.55 -0.10 -0.55 8.37 8.41 2wvvA1 LEU 164 HA -0.08 -0.03 0.44 -0.75 4.35 3.93 2wvvA1 LEU 164 HB2 0.22 0.12 0.12 -0.04 1.64 2.06 2wvvA1 LEU 164 HB3 0.40 -0.02 -0.05 -0.04 1.64 1.94 2wvvA1 LEU 164 HG 0.24 0.12 0.03 -0.04 1.64 1.99 2wvvA1 LEU 164 HD13 0.38 -0.02 -0.10 -0.04 0.93 1.16 2wvvA1 LEU 164 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 2wvvA1 VAL 165 H 0.10 0.65 -0.03 -0.55 8.24 8.42 2wvvA1 VAL 165 HA 0.21 0.02 0.37 -0.75 4.13 3.98 2wvvA1 VAL 165 HB 0.11 0.06 0.14 -0.04 2.12 2.38 2wvvA1 VAL 165 HG13 0.15 0.00 -0.15 -0.04 0.97 0.93 2wvvA1 VAL 165 HG23 0.11 0.03 -0.02 -0.04 0.95 1.02 2wvvA1 LYS 166 H 0.09 0.51 -0.20 -0.55 8.42 8.26 2wvvA1 LYS 166 HA 0.07 0.05 0.35 -0.75 4.32 4.05 2wvvA1 LYS 166 HB2 0.08 0.01 0.11 -0.04 1.87 2.03 2wvvA1 LYS 166 HB3 0.05 0.04 0.16 -0.04 1.79 2.01 2wvvA1 LYS 166 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.19 2wvvA1 LYS 166 HG3 0.04 0.00 0.02 -0.04 1.46 1.48 2wvvA1 LYS 166 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2wvvA1 LYS 166 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 2wvvA1 LYS 166 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2wvvA1 LYS 166 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2wvvA1 ALA 167 H -0.02 0.51 -0.14 -0.55 8.40 8.20 2wvvA1 ALA 167 HA -0.04 0.01 0.28 -0.75 4.34 3.84 2wvvA1 ALA 167 HB3 -0.18 -0.02 -0.07 -0.04 1.41 1.10 2wvvA1 TYR 168 H -0.02 0.72 -0.03 -0.55 8.29 8.40 2wvvA1 TYR 168 HA 0.03 0.00 0.47 -0.75 4.56 4.32 2wvvA1 TYR 168 HB2 0.06 0.07 0.04 -0.04 3.06 3.19 2wvvA1 TYR 168 HB3 0.03 0.07 -0.15 -0.04 2.98 2.90 2wvvA1 TYR 168 HD2 0.08 0.05 -0.13 -0.04 7.15 7.11 2wvvA1 TYR 168 HE2 0.17 -0.01 -0.17 -0.04 6.85 6.79 2wvvA1 ASN 169 H 0.14 0.56 -0.14 -0.55 8.53 8.55 2wvvA1 ASN 169 HA 0.07 0.15 0.39 -0.75 4.76 4.62 2wvvA1 ASN 169 HB2 0.07 0.10 0.17 -0.04 2.88 3.17 2wvvA1 ASN 169 HB3 0.05 -0.07 0.01 -0.04 2.79 2.74 2wvvA1 ASN 169 HD21 0.05 -0.08 -0.04 -0.04 7.03 6.92 2wvvA1 ASN 169 HD22 0.06 -0.05 -0.04 -0.04 7.74 7.67 2wvvA1 ASP 170 H 0.05 0.48 -0.27 -0.55 8.40 8.11 2wvvA1 ASP 170 HA 0.02 0.00 0.39 -0.75 4.63 4.29 2wvvA1 ASP 170 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 2wvvA1 ASP 170 HB3 0.01 -0.08 0.04 -0.04 2.70 2.62 2wvvA1 GLU 171 H 0.05 0.39 -0.38 -0.55 8.60 8.11 2wvvA1 GLU 171 HA 0.01 0.08 0.73 -0.75 4.29 4.36 2wvvA1 GLU 171 HB2 0.08 0.09 0.10 -0.04 2.09 2.33 2wvvA1 GLU 171 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 2wvvA1 GLU 171 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 2wvvA1 GLU 171 HG3 0.03 -0.11 -0.22 -0.04 2.34 2.00 2wvvA1 GLY 172 H 0.03 0.46 -0.43 -0.55 8.43 7.94 2wvvA1 GLY 172 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2wvvA1 GLY 172 HA3 -0.00 0.01 0.44 -0.51 4.01 3.95 2wvvA1 ILE 173 H 0.06 0.40 -0.13 -0.55 8.25 8.03 2wvvA1 ILE 173 HA -0.00 0.29 0.69 -0.75 4.18 4.40 2wvvA1 ILE 173 HB 0.13 -0.04 -0.06 -0.04 1.89 1.88 2wvvA1 ILE 173 HG12 -0.01 0.16 -0.25 -0.04 1.49 1.35 2wvvA1 ILE 173 HG13 0.03 0.09 -0.46 -0.04 1.21 0.83 2wvvA1 ILE 173 HG23 -0.12 -0.02 -0.45 -0.04 0.93 0.31 2wvvA1 ILE 173 HD13 0.09 -0.06 -0.16 -0.04 0.88 0.71 2wvvA1 ASP 174 H -0.01 0.51 0.24 -0.55 8.40 8.59 2wvvA1 ASP 174 HA 0.01 0.08 0.56 -0.75 4.63 4.52 2wvvA1 ASP 174 HB2 -0.04 -0.00 0.10 -0.04 2.71 2.73 2wvvA1 ASP 174 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.61 2wvvA1 VAL 175 H 0.00 0.27 0.18 -0.55 8.24 8.14 2wvvA1 VAL 175 HA -0.07 0.22 0.98 -0.75 4.13 4.50 2wvvA1 VAL 175 HB -0.04 -0.00 0.06 -0.04 2.12 2.10 2wvvA1 VAL 175 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.88 2wvvA1 VAL 175 HG23 0.11 0.03 -0.16 -0.04 0.95 0.89 2wvvA1 HIS 176 H 0.03 0.76 0.45 -0.55 8.41 9.10 2wvvA1 HIS 176 HA -0.24 0.09 0.92 -0.75 4.63 4.64 2wvvA1 HIS 176 HB2 -0.04 -0.05 -0.01 -0.04 3.26 3.13 2wvvA1 HIS 176 HB3 0.03 -0.05 -0.14 -0.04 3.20 3.00 2wvvA1 HIS 176 HD2 -0.11 0.06 -0.81 -0.04 6.97 6.06 2wvvA1 HIS 176 HE1 -1.44 0.07 -0.20 -0.04 7.75 6.13 2wvvA1 PHE 177 H -0.26 0.77 0.32 -0.55 8.34 8.62 2wvvA1 PHE 177 HA -0.03 0.18 1.17 -0.75 4.62 5.18 2wvvA1 PHE 177 HB2 -0.85 0.04 0.22 -0.04 3.15 2.52 2wvvA1 PHE 177 HB3 -0.20 0.01 -0.04 -0.04 3.06 2.80 2wvvA1 PHE 177 HD2 -0.32 0.04 -0.13 -0.04 7.28 6.83 2wvvA1 PHE 177 HE2 -0.07 0.09 -0.07 -0.04 7.38 7.29 2wvvA1 PHE 177 HZ -0.24 0.00 -0.04 -0.04 7.32 7.00 2wvvA1 TYR 178 H 0.34 0.44 0.19 -0.55 8.29 8.71 2wvvA1 TYR 178 HA 0.43 0.28 0.70 -0.75 4.56 5.22 2wvvA1 TYR 178 HB2 0.34 0.01 -0.13 -0.04 3.06 3.24 2wvvA1 TYR 178 HB3 0.22 -0.00 -0.20 -0.04 2.98 2.96 2wvvA1 TYR 178 HD2 0.30 -0.05 -0.29 -0.04 7.15 7.07 2wvvA1 TYR 178 HE2 0.06 0.05 -0.07 -0.04 6.85 6.85 2wvvA1 PHE 179 H -0.20 0.63 0.24 -0.55 8.34 8.47 2wvvA1 PHE 179 HA 0.04 0.08 0.76 -0.75 4.62 4.74 2wvvA1 PHE 179 HB2 -0.08 0.06 -0.24 -0.04 3.15 2.85 2wvvA1 PHE 179 HB3 -0.49 -0.05 -0.05 -0.04 3.06 2.43 2wvvA1 PHE 179 HD2 0.11 -0.07 -0.25 -0.04 7.28 7.03 2wvvA1 PHE 179 HE2 0.20 -0.04 -0.14 -0.04 7.38 7.36 2wvvA1 PHE 179 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.19 2wvvA1 SER 180 H -0.47 0.48 0.14 -0.55 8.46 8.07 2wvvA1 SER 180 HA -0.25 0.07 0.76 -0.75 4.49 4.32 2wvvA1 SER 180 HB2 -0.25 -0.18 -0.06 -0.04 3.95 3.42 2wvvA1 SER 180 HB3 -0.30 0.16 -0.20 -0.04 3.93 3.55 2wvvA1 VAL 181 H -0.01 0.47 0.23 -0.55 8.24 8.38 2wvvA1 VAL 181 HA 0.25 0.06 0.52 -0.75 4.13 4.20 2wvvA1 VAL 181 HB -0.00 0.08 0.09 -0.04 2.12 2.24 2wvvA1 VAL 181 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 2wvvA1 VAL 181 HG23 0.44 0.01 -0.02 -0.04 0.95 1.34 2wvvA1 MET 182 H -0.33 0.30 0.19 -0.55 8.47 8.08 2wvvA1 MET 182 HA -1.16 0.00 0.48 -0.75 4.52 3.08 2wvvA1 MET 182 HB2 -0.57 0.06 0.16 -0.04 2.15 1.75 2wvvA1 MET 182 HB3 -0.70 -0.14 0.14 -0.04 2.03 1.30 2wvvA1 MET 182 HG2 -0.89 -0.03 -0.29 -0.04 2.63 1.38 2wvvA1 MET 182 HG3 -1.02 0.02 -0.08 -0.04 2.56 1.44 2wvvA1 MET 182 HE3 -0.59 -0.02 -0.03 -0.04 2.10 1.41 2wvvA1 ASP 183 H -1.10 0.14 0.11 -0.55 8.40 7.00 2wvvA1 ASP 183 HA -0.34 0.25 0.87 -0.75 4.63 4.66 2wvvA1 ASP 183 HB2 0.12 0.29 -0.18 -0.04 2.71 2.89 2wvvA1 ASP 183 HB3 0.31 -0.06 0.18 -0.04 2.70 3.09 2wvvA1 TRP 184 H -0.28 0.82 0.19 -0.55 7.97 8.15 2wvvA1 TRP 184 HA -0.14 0.08 0.38 -0.75 4.62 4.19 2wvvA1 TRP 184 HB2 -0.19 0.02 0.01 -0.04 3.23 3.04 2wvvA1 TRP 184 HB3 -0.17 -0.01 0.08 -0.04 3.23 3.09 2wvvA1 TRP 184 HD1 -0.17 0.03 -0.19 -0.04 7.22 6.85 2wvvA1 TRP 184 HE1 -0.10 -0.01 -0.10 -0.04 10.20 9.95 2wvvA1 TRP 184 HE3 -0.45 0.02 -0.16 -0.04 7.59 6.96 2wvvA1 TRP 184 HZ2 -0.98 0.02 -0.04 -0.04 7.44 6.39 2wvvA1 TRP 184 HZ3 -0.64 -0.03 -0.02 -0.04 7.13 6.39 2wvvA1 TRP 184 HH2 -1.30 -0.02 0.02 -0.04 7.19 5.85 2wvvA1 SER 185 H 0.04 0.03 -0.51 -0.55 8.46 7.47 2wvvA1 SER 185 HA -0.03 0.13 0.74 -0.75 4.49 4.58 2wvvA1 SER 185 HB2 -0.32 -0.04 0.09 -0.04 3.95 3.64 2wvvA1 SER 185 HB3 -0.07 0.27 0.11 -0.04 3.93 4.20 2wvvA1 ASN 186 H 0.06 0.24 -0.14 -0.55 8.53 8.14 2wvvA1 ASN 186 HA -0.00 0.23 0.85 -0.75 4.76 5.08 2wvvA1 ASN 186 HB2 -0.20 0.04 0.03 -0.04 2.88 2.70 2wvvA1 ASN 186 HB3 0.19 0.04 0.17 -0.04 2.79 3.15 2wvvA1 ASN 186 HD21 -0.74 0.03 -0.00 -0.04 7.03 6.27 2wvvA1 ASN 186 HD22 -1.84 0.05 0.01 -0.04 7.74 5.92 2wvvA1 PRO 187 HA 0.04 0.12 0.38 -0.51 4.44 4.48 2wvvA1 PRO 187 HB2 0.02 0.02 0.02 -0.04 2.28 2.31 2wvvA1 PRO 187 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 2wvvA1 PRO 187 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2wvvA1 PRO 187 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2wvvA1 PRO 187 HD2 -0.00 0.07 0.27 -0.04 3.68 3.99 2wvvA1 PRO 187 HD3 0.05 0.27 0.20 -0.04 3.65 4.13 2wvvA1 ASP 188 H 0.04 0.06 -0.40 -0.55 8.40 7.55 2wvvA1 ASP 188 HA 0.03 0.09 0.47 -0.75 4.63 4.47 2wvvA1 ASP 188 HB2 0.13 -0.01 -0.05 -0.04 2.71 2.74 2wvvA1 ASP 188 HB3 0.10 0.08 0.03 -0.04 2.70 2.87 2wvvA1 TYR 189 H 0.04 0.40 -0.32 -0.55 8.29 7.85 2wvvA1 TYR 189 HA -0.76 0.01 0.51 -0.75 4.56 3.56 2wvvA1 TYR 189 HB2 -0.79 0.02 0.15 -0.04 3.06 2.40 2wvvA1 TYR 189 HB3 -0.31 0.11 0.09 -0.04 2.98 2.82 2wvvA1 TYR 189 HD2 -1.24 0.04 -0.12 -0.04 7.15 5.79 2wvvA1 TYR 189 HE2 -0.81 -0.02 -0.13 -0.04 6.85 5.85 2wvvA1 ARG 190 H -0.58 0.19 0.17 -0.55 8.46 7.69 2wvvA1 ARG 190 HA -0.37 0.19 0.83 -0.75 4.34 4.24 2wvvA1 ARG 190 HB2 -0.52 -0.03 -0.02 -0.04 1.90 1.29 2wvvA1 ARG 190 HB3 -0.31 0.05 0.04 -0.04 1.80 1.54 2wvvA1 ARG 190 HG2 -0.05 0.16 -0.35 -0.04 1.67 1.39 2wvvA1 ARG 190 HG3 -0.08 -0.10 0.01 -0.04 1.67 1.46 2wvvA1 ARG 190 HD2 -0.08 -0.07 0.09 -0.04 3.22 3.12 2wvvA1 ARG 190 HD3 -0.09 0.25 0.04 -0.04 3.22 3.38 2wvvA1 TYR 191 H -0.10 0.21 0.14 -0.55 8.29 7.98 2wvvA1 TYR 191 HA -0.29 0.10 0.71 -0.75 4.56 4.33 2wvvA1 TYR 191 HB2 -0.08 0.04 0.10 -0.04 3.06 3.08 2wvvA1 TYR 191 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.97 2wvvA1 TYR 191 HD2 0.08 -0.02 0.02 -0.04 7.15 7.19 2wvvA1 TYR 191 HE2 0.22 0.02 -0.05 -0.04 6.85 6.99 2wvvA1 ASP 192 H -0.15 0.25 0.07 -0.55 8.40 8.02 2wvvA1 ASP 192 HA -0.18 0.05 0.50 -0.75 4.63 4.26 2wvvA1 ASP 192 HB2 -0.02 0.01 -0.25 -0.04 2.71 2.40 2wvvA1 ASP 192 HB3 -0.05 0.02 -0.11 -0.04 2.70 2.51 2wvvA1 ILE 193 H -0.15 0.26 -0.01 -0.55 8.25 7.79 2wvvA1 ILE 193 HA -0.13 0.08 0.89 -0.75 4.18 4.25 2wvvA1 ILE 193 HB -0.10 0.08 0.12 -0.04 1.89 1.96 2wvvA1 ILE 193 HG12 -0.34 -0.06 -0.11 -0.04 1.49 0.93 2wvvA1 ILE 193 HG13 -0.19 0.12 -0.08 -0.04 1.21 1.02 2wvvA1 ILE 193 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2wvvA1 ILE 193 HD13 -0.49 0.02 -0.33 -0.04 0.88 0.03 2wvvA1 LYS 194 H -0.06 0.15 0.12 -0.55 8.42 8.08 2wvvA1 LYS 194 HA -0.03 0.27 0.84 -0.75 4.32 4.65 2wvvA1 LYS 194 HB2 -0.03 -0.01 0.04 -0.04 1.87 1.83 2wvvA1 LYS 194 HB3 -0.02 0.05 0.17 -0.04 1.79 1.94 2wvvA1 LYS 194 HG2 -0.03 0.08 -0.12 -0.04 1.46 1.35 2wvvA1 LYS 194 HG3 -0.04 -0.11 -0.36 -0.04 1.46 0.90 2wvvA1 LYS 194 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 2wvvA1 LYS 194 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2wvvA1 LYS 194 HE2 -0.03 -0.07 -0.10 -0.04 2.99 2.75 2wvvA1 LYS 194 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2wvvA1 SER 195 H -0.03 0.16 0.04 -0.55 8.46 8.08 2wvvA1 SER 195 HA -0.01 0.21 0.43 -0.75 4.49 4.37 2wvvA1 SER 195 HB2 -0.01 -0.09 0.18 -0.04 3.95 3.99 2wvvA1 SER 195 HB3 -0.01 0.32 0.10 -0.04 3.93 4.30 2wvvA1 LYS 196 H -0.00 0.27 0.16 -0.55 8.42 8.29 2wvvA1 LYS 196 HA 0.00 0.13 0.53 -0.75 4.32 4.23 2wvvA1 LYS 196 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 2wvvA1 LYS 196 HB3 -0.00 -0.00 0.13 -0.04 1.79 1.88 2wvvA1 LYS 196 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.47 2wvvA1 LYS 196 HG3 0.00 -0.01 -0.19 -0.04 1.46 1.22 2wvvA1 LYS 196 HD2 0.00 -0.06 0.08 -0.04 1.69 1.67 2wvvA1 LYS 196 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 2wvvA1 LYS 196 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 2wvvA1 LYS 196 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2wvvA1 GLU 197 H -0.00 0.08 -0.14 -0.55 8.60 8.00 2wvvA1 GLU 197 HA 0.01 0.14 0.47 -0.75 4.29 4.16 2wvvA1 GLU 197 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 2wvvA1 GLU 197 HB3 -0.00 -0.09 0.07 -0.04 1.99 1.93 2wvvA1 GLU 197 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2wvvA1 GLU 197 HG3 0.00 0.06 0.00 -0.04 2.34 2.36 2wvvA1 ASP 198 H -0.01 0.04 -0.17 -0.55 8.40 7.72 2wvvA1 ASP 198 HA 0.00 0.11 0.45 -0.75 4.63 4.44 2wvvA1 ASP 198 HB2 -0.03 -0.02 0.23 -0.04 2.71 2.85 2wvvA1 ASP 198 HB3 -0.07 0.07 0.08 -0.04 2.70 2.74 2wvvA1 SER 199 H 0.01 0.49 -0.12 -0.55 8.46 8.29 2wvvA1 SER 199 HA 0.07 0.02 0.34 -0.75 4.49 4.17 2wvvA1 SER 199 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2wvvA1 SER 199 HB3 0.02 0.07 0.17 -0.04 3.93 4.15 2wvvA1 ILE 200 H 0.03 0.39 -0.33 -0.55 8.25 7.80 2wvvA1 ILE 200 HA 0.04 0.08 0.62 -0.75 4.18 4.16 2wvvA1 ILE 200 HB 0.02 0.08 0.20 -0.04 1.89 2.15 2wvvA1 ILE 200 HG12 0.02 0.13 0.05 -0.04 1.49 1.64 2wvvA1 ILE 200 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 2wvvA1 ILE 200 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2wvvA1 ILE 200 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 2wvvA1 ALA 201 H 0.04 0.61 0.09 -0.55 8.40 8.59 2wvvA1 ALA 201 HA 0.04 0.01 0.51 -0.75 4.34 4.15 2wvvA1 ALA 201 HB3 0.03 0.00 0.16 -0.04 1.41 1.56 2wvvA1 PHE 202 H 0.16 0.82 0.09 -0.55 8.34 8.86 2wvvA1 PHE 202 HA -0.03 0.12 0.42 -0.75 4.62 4.38 2wvvA1 PHE 202 HB2 -0.14 -0.02 0.07 -0.04 3.15 3.03 2wvvA1 PHE 202 HB3 -0.06 0.05 -0.02 -0.04 3.06 3.00 2wvvA1 PHE 202 HD2 -0.27 -0.02 -0.01 -0.04 7.28 6.93 2wvvA1 PHE 202 HE2 -0.51 0.05 -0.06 -0.04 7.38 6.81 2wvvA1 PHE 202 HZ -0.25 -0.01 -0.18 -0.04 7.32 6.85 2wvvA1 SER 203 H 0.12 0.29 -0.57 -0.55 8.46 7.76 2wvvA1 SER 203 HA 0.06 -0.01 0.54 -0.75 4.49 4.32 2wvvA1 SER 203 HB2 0.10 0.32 0.27 -0.04 3.95 4.61 2wvvA1 SER 203 HB3 0.06 0.14 0.17 -0.04 3.93 4.25 2wvvA1 ARG 204 H 0.03 0.56 -0.06 -0.55 8.46 8.45 2wvvA1 ARG 204 HA 0.02 0.01 0.54 -0.75 4.34 4.15 2wvvA1 ARG 204 HB2 0.03 0.23 0.26 -0.04 1.90 2.39 2wvvA1 ARG 204 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 2wvvA1 ARG 204 HG2 0.03 -0.04 0.07 -0.04 1.67 1.68 2wvvA1 ARG 204 HG3 0.03 0.18 0.10 -0.04 1.67 1.93 2wvvA1 ARG 204 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 2wvvA1 ARG 204 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2wvvA1 PHE 205 H 0.05 0.53 -0.11 -0.55 8.34 8.26 2wvvA1 PHE 205 HA -0.09 -0.02 0.43 -0.75 4.62 4.20 2wvvA1 PHE 205 HB2 -0.15 -0.00 -0.25 -0.04 3.15 2.71 2wvvA1 PHE 205 HB3 -0.53 0.15 0.10 -0.04 3.06 2.74 2wvvA1 PHE 205 HD2 -0.47 -0.02 -0.17 -0.04 7.28 6.58 2wvvA1 PHE 205 HE2 -0.12 -0.02 -0.02 -0.04 7.38 7.18 2wvvA1 PHE 205 HZ -0.13 0.52 0.11 -0.04 7.32 7.78 2wvvA1 LEU 206 H -0.28 0.60 -0.15 -0.55 8.37 7.99 2wvvA1 LEU 206 HA -0.61 0.00 0.50 -0.75 4.35 3.49 2wvvA1 LEU 206 HB2 -0.25 0.14 0.15 -0.04 1.64 1.64 2wvvA1 LEU 206 HB3 -0.70 -0.05 0.04 -0.04 1.64 0.88 2wvvA1 LEU 206 HG -0.99 0.23 0.06 -0.04 1.64 0.89 2wvvA1 LEU 206 HD13 -0.40 -0.02 -0.02 -0.04 0.93 0.46 2wvvA1 LEU 206 HD23 -1.66 -0.02 -0.04 -0.04 0.89 -0.88 2wvvA1 GLU 207 H -0.05 0.46 -0.20 -0.55 8.60 8.26 2wvvA1 GLU 207 HA 0.04 0.05 0.62 -0.75 4.29 4.25 2wvvA1 GLU 207 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 2wvvA1 GLU 207 HB3 0.01 0.12 0.16 -0.04 1.99 2.25 2wvvA1 GLU 207 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.09 2wvvA1 GLU 207 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2wvvA1 PHE 208 H 0.02 0.55 -0.09 -0.55 8.34 8.27 2wvvA1 PHE 208 HA -0.23 0.01 0.45 -0.75 4.62 4.10 2wvvA1 PHE 208 HB2 -0.12 -0.00 0.13 -0.04 3.15 3.12 2wvvA1 PHE 208 HB3 -0.31 0.14 0.25 -0.04 3.06 3.10 2wvvA1 PHE 208 HD2 -0.40 0.09 0.01 -0.04 7.28 6.94 2wvvA1 PHE 208 HE2 -0.07 0.06 -0.11 -0.04 7.38 7.22 2wvvA1 PHE 208 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2wvvA1 THR 209 H -0.25 0.60 -0.11 -0.55 8.28 7.98 2wvvA1 THR 209 HA -0.29 0.01 0.43 -0.75 4.39 3.79 2wvvA1 THR 209 HB -0.15 0.08 0.14 -0.04 4.32 4.35 2wvvA1 THR 209 HG23 0.27 -0.02 -0.08 -0.04 1.22 1.35 2wvvA1 ASP 210 H 0.02 0.59 -0.17 -0.55 8.40 8.30 2wvvA1 ASP 210 HA -0.02 -0.02 0.39 -0.75 4.63 4.22 2wvvA1 ASP 210 HB2 0.05 0.17 0.23 -0.04 2.71 3.12 2wvvA1 ASP 210 HB3 0.03 -0.04 -0.05 -0.04 2.70 2.60 2wvvA1 ASN 211 H -0.25 0.55 -0.28 -0.55 8.53 8.00 2wvvA1 ASN 211 HA -0.28 0.01 0.41 -0.75 4.76 4.14 2wvvA1 ASN 211 HB2 -0.77 0.16 0.21 -0.04 2.88 2.43 2wvvA1 ASN 211 HB3 -2.17 -0.09 -0.01 -0.04 2.79 0.49 2wvvA1 ASN 211 HD21 -0.08 -0.04 -0.07 -0.04 7.03 6.79 2wvvA1 ASN 211 HD22 -0.32 -0.03 -0.03 -0.04 7.74 7.31 2wvvA1 GLN 212 H -0.39 0.58 -0.10 -0.55 8.47 8.01 2wvvA1 GLN 212 HA 0.21 -0.04 0.48 -0.75 4.36 4.25 2wvvA1 GLN 212 HB2 -0.08 0.16 0.15 -0.04 2.15 2.34 2wvvA1 GLN 212 HB3 0.45 -0.07 -0.00 -0.04 2.02 2.36 2wvvA1 GLN 212 HG2 0.20 -0.14 0.02 -0.04 2.40 2.43 2wvvA1 GLN 212 HG3 -0.59 0.13 0.03 -0.04 2.39 1.92 2wvvA1 GLN 212 HE21 0.08 0.05 -0.05 -0.04 6.97 7.01 2wvvA1 GLN 212 HE22 -0.06 -0.11 -0.07 -0.04 7.69 7.41 2wvvA1 LEU 213 H -0.23 0.58 -0.15 -0.55 8.37 8.02 2wvvA1 LEU 213 HA -0.33 -0.01 0.46 -0.75 4.35 3.72 2wvvA1 LEU 213 HB2 -0.27 0.09 0.15 -0.04 1.64 1.57 2wvvA1 LEU 213 HB3 -0.43 -0.01 -0.02 -0.04 1.64 1.14 2wvvA1 LEU 213 HG -0.63 0.10 -0.01 -0.04 1.64 1.07 2wvvA1 LEU 213 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.68 2wvvA1 LEU 213 HD23 -0.91 -0.02 -0.08 -0.04 0.89 -0.17 2wvvA1 LYS 214 H -0.15 0.73 0.01 -0.55 8.42 8.46 2wvvA1 LYS 214 HA -0.10 0.06 0.43 -0.75 4.32 3.95 2wvvA1 LYS 214 HB2 -0.05 0.08 0.10 -0.04 1.87 1.95 2wvvA1 LYS 214 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 2wvvA1 LYS 214 HG2 -0.09 0.00 -0.01 -0.04 1.46 1.33 2wvvA1 LYS 214 HG3 -0.12 0.07 0.05 -0.04 1.46 1.42 2wvvA1 LYS 214 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2wvvA1 LYS 214 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2wvvA1 LYS 214 HE2 -0.05 -0.04 -0.24 -0.04 2.99 2.63 2wvvA1 LYS 214 HE3 -0.07 0.01 -0.19 -0.04 2.99 2.70 2wvvA1 GLU 215 H 0.01 0.40 -0.40 -0.55 8.60 8.07 2wvvA1 GLU 215 HA 0.07 0.03 0.47 -0.75 4.29 4.10 2wvvA1 GLU 215 HB2 0.34 0.12 0.15 -0.04 2.09 2.67 2wvvA1 GLU 215 HB3 0.26 0.14 0.22 -0.04 1.99 2.57 2wvvA1 GLU 215 HG2 0.35 -0.01 -0.18 -0.04 2.34 2.45 2wvvA1 GLU 215 HG3 0.22 0.01 0.03 -0.04 2.34 2.56 2wvvA1 LEU 216 H -0.10 0.61 -0.04 -0.55 8.37 8.28 2wvvA1 LEU 216 HA -0.18 -0.06 0.40 -0.75 4.35 3.77 2wvvA1 LEU 216 HB2 0.02 0.14 0.16 -0.04 1.64 1.92 2wvvA1 LEU 216 HB3 0.14 -0.03 -0.01 -0.04 1.64 1.71 2wvvA1 LEU 216 HG -0.98 0.10 0.06 -0.04 1.64 0.79 2wvvA1 LEU 216 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.53 2wvvA1 LEU 216 HD23 -1.75 -0.03 -0.00 -0.04 0.89 -0.94 2wvvA1 ALA 217 H 0.04 0.49 -0.27 -0.55 8.40 8.12 2wvvA1 ALA 217 HA 0.23 0.06 0.26 -0.75 4.34 4.14 2wvvA1 ALA 217 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.37 2wvvA1 THR 218 H -0.01 0.40 -0.22 -0.55 8.28 7.91 2wvvA1 THR 218 HA -0.01 0.17 0.64 -0.75 4.39 4.43 2wvvA1 THR 218 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 2wvvA1 THR 218 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 2wvvA1 ARG 219 H -0.13 0.59 -0.00 -0.55 8.46 8.36 2wvvA1 ARG 219 HA -0.25 0.03 0.59 -0.75 4.34 3.95 2wvvA1 ARG 219 HB2 -0.71 0.07 0.11 -0.04 1.90 1.32 2wvvA1 ARG 219 HB3 -1.19 -0.12 0.01 -0.04 1.80 0.46 2wvvA1 ARG 219 HG2 -0.15 -0.04 0.04 -0.04 1.67 1.49 2wvvA1 ARG 219 HG3 -0.10 0.10 0.09 -0.04 1.67 1.72 2wvvA1 ARG 219 HD2 0.17 -0.06 -0.06 -0.04 3.22 3.23 2wvvA1 ARG 219 HD3 0.03 -0.03 -0.14 -0.04 3.22 3.04 2wvvA1 TYR 220 H -0.03 0.43 -0.39 -0.55 8.29 7.75 2wvvA1 TYR 220 HA 0.07 0.15 0.85 -0.75 4.56 4.88 2wvvA1 TYR 220 HB2 0.32 0.09 0.17 -0.04 3.06 3.60 2wvvA1 TYR 220 HB3 0.21 -0.08 0.07 -0.04 2.98 3.14 2wvvA1 TYR 220 HD2 0.03 0.11 -0.01 -0.04 7.15 7.24 2wvvA1 TYR 220 HE2 -0.15 -0.06 -0.04 -0.04 6.85 6.57 2wvvA1 PRO 221 HA 0.04 0.22 0.34 -0.51 4.44 4.53 2wvvA1 PRO 221 HB2 0.01 -0.02 0.07 -0.04 2.28 2.31 2wvvA1 PRO 221 HB3 0.01 0.14 0.16 -0.04 2.02 2.28 2wvvA1 PRO 221 HG2 0.02 -0.05 -0.01 -0.04 2.03 1.96 2wvvA1 PRO 221 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 2wvvA1 PRO 221 HD2 0.05 0.04 0.03 -0.04 3.68 3.77 2wvvA1 PRO 221 HD3 -0.02 0.27 -0.59 -0.04 3.65 3.27 2wvvA1 THR 222 H 0.06 0.01 -0.45 -0.55 8.28 7.35 2wvvA1 THR 222 HA 0.00 0.19 0.73 -0.75 4.39 4.55 2wvvA1 THR 222 HB 0.01 0.01 0.11 -0.04 4.32 4.41 2wvvA1 THR 222 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 2wvvA1 VAL 223 H -0.09 0.46 -0.11 -0.55 8.24 7.95 2wvvA1 VAL 223 HA -0.39 0.03 0.51 -0.75 4.13 3.53 2wvvA1 VAL 223 HB -0.93 0.00 0.10 -0.04 2.12 1.25 2wvvA1 VAL 223 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.84 2wvvA1 VAL 223 HG23 -1.14 -0.09 -0.04 -0.04 0.95 -0.36 2wvvA1 LYS 224 H -0.21 0.41 0.41 -0.55 8.42 8.47 2wvvA1 LYS 224 HA -0.07 0.30 0.90 -0.75 4.32 4.70 2wvvA1 LYS 224 HB2 0.02 -0.05 -0.00 -0.04 1.87 1.80 2wvvA1 LYS 224 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.79 2wvvA1 LYS 224 HG2 -0.02 0.10 0.06 -0.04 1.46 1.56 2wvvA1 LYS 224 HG3 0.02 -0.08 0.01 -0.04 1.46 1.37 2wvvA1 LYS 224 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 2wvvA1 LYS 224 HD3 -0.03 0.19 -0.24 -0.04 1.68 1.55 2wvvA1 LYS 224 HE2 -0.01 0.12 0.04 -0.04 2.99 3.11 2wvvA1 LYS 224 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 2wvvA1 ASP 225 H -0.35 0.18 0.17 -0.55 8.40 7.85 2wvvA1 ASP 225 HA -0.03 0.29 0.81 -0.75 4.63 4.95 2wvvA1 ASP 225 HB2 -0.43 0.15 -0.23 -0.04 2.71 2.15 2wvvA1 ASP 225 HB3 -1.08 -0.11 -0.10 -0.04 2.70 1.37 2wvvA1 PHE 226 H 0.24 0.71 0.31 -0.55 8.34 9.05 2wvvA1 PHE 226 HA 0.01 0.26 0.87 -0.75 4.62 5.00 2wvvA1 PHE 226 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 2wvvA1 PHE 226 HB3 -0.45 -0.07 -0.02 -0.04 3.06 2.48 2wvvA1 PHE 226 HD2 -0.21 -0.01 -0.15 -0.04 7.28 6.87 2wvvA1 PHE 226 HE2 -0.08 0.03 -0.11 -0.04 7.38 7.19 2wvvA1 PHE 226 HZ 0.04 0.02 -0.18 -0.04 7.32 7.16 2wvvA1 TRP 227 H 0.22 0.82 0.14 -0.55 7.97 8.60 2wvvA1 TRP 227 HA 0.18 0.02 0.82 -0.75 4.62 4.88 2wvvA1 TRP 227 HB2 0.23 0.03 -0.20 -0.04 3.23 3.25 2wvvA1 TRP 227 HB3 0.20 -0.09 0.04 -0.04 3.23 3.34 2wvvA1 TRP 227 HD1 0.59 0.03 -0.14 -0.04 7.22 7.66 2wvvA1 TRP 227 HE1 0.51 0.08 -0.10 -0.04 10.20 10.65 2wvvA1 TRP 227 HE3 0.13 -0.13 -0.27 -0.04 7.59 7.28 2wvvA1 TRP 227 HZ2 0.38 0.09 -0.09 -0.04 7.44 7.77 2wvvA1 TRP 227 HZ3 0.34 -0.13 -0.18 -0.04 7.13 7.11 2wvvA1 TRP 227 HH2 0.18 -0.04 -0.09 -0.04 7.19 7.20 2wvvA1 PHE 228 H 0.06 0.10 0.08 -0.55 8.34 8.02 2wvvA1 PHE 228 HA -0.03 0.33 0.77 -0.75 4.62 4.94 2wvvA1 PHE 228 HB2 -0.19 -0.10 0.01 -0.04 3.15 2.83 2wvvA1 PHE 228 HB3 -0.08 0.05 -0.04 -0.04 3.06 2.95 2wvvA1 PHE 228 HD2 0.08 -0.01 -0.04 -0.04 7.28 7.26 2wvvA1 PHE 228 HE2 -0.12 0.03 -0.09 -0.04 7.38 7.16 2wvvA1 PHE 228 HZ -0.41 0.05 -0.10 -0.04 7.32 6.82 2wvvA1 ASP 229 H -0.11 0.58 0.38 -0.55 8.40 8.70 2wvvA1 ASP 229 HA -0.10 0.16 0.68 -0.75 4.63 4.62 2wvvA1 ASP 229 HB2 -0.07 0.08 -0.21 -0.04 2.71 2.47 2wvvA1 ASP 229 HB3 -0.20 -0.05 -0.10 -0.04 2.70 2.31 2wvvA1 GLY 230 H -0.25 0.19 0.14 -0.55 8.43 7.96 2wvvA1 GLY 230 HA2 -2.20 0.03 0.37 -0.51 4.01 1.71 2wvvA1 GLY 230 HA3 -0.66 0.04 0.46 -0.51 4.01 3.34 2wvvA1 THR 231 H -0.47 0.13 -0.06 -0.55 8.28 7.34 2wvvA1 THR 231 HA -0.20 0.15 0.78 -0.75 4.39 4.36 2wvvA1 THR 231 HB -0.07 0.15 0.11 -0.04 4.32 4.47 2wvvA1 THR 231 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.94 2wvvA1 TRP 232 H -0.86 -0.03 -0.07 -0.55 7.97 6.46 2wvvA1 TRP 232 HA 0.03 0.28 0.50 -0.75 4.62 4.68 2wvvA1 TRP 232 HB2 0.07 0.07 0.08 -0.04 3.23 3.40 2wvvA1 TRP 232 HB3 0.07 0.03 0.05 -0.04 3.23 3.34 2wvvA1 TRP 232 HD1 0.12 0.03 -0.30 -0.04 7.22 7.03 2wvvA1 TRP 232 HE1 0.24 0.02 -0.04 -0.04 10.20 10.38 2wvvA1 TRP 232 HE3 0.10 0.11 0.04 -0.04 7.59 7.80 2wvvA1 TRP 232 HZ2 0.38 0.03 0.00 -0.04 7.44 7.81 2wvvA1 TRP 232 HZ3 0.20 0.05 0.08 -0.04 7.13 7.41 2wvvA1 TRP 232 HH2 0.46 0.01 0.03 -0.04 7.19 7.64 2wvvA1 ASP 233 H -0.15 -0.01 -0.25 -0.55 8.40 7.45 2wvvA1 ASP 233 HA 0.26 0.13 0.46 -0.75 4.63 4.73 2wvvA1 ASP 233 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.73 2wvvA1 ASP 233 HB3 -0.00 0.12 0.17 -0.04 2.70 2.95 2wvvA1 ALA 234 H 0.06 0.21 0.26 -0.55 8.40 8.38 2wvvA1 ALA 234 HA 0.00 0.12 0.38 -0.75 4.34 4.09 2wvvA1 ALA 234 HB3 -0.02 0.02 0.18 -0.04 1.41 1.55 2wvvA1 SER 235 H -0.22 0.46 -0.30 -0.55 8.46 7.85 2wvvA1 SER 235 HA -0.43 -0.02 0.26 -0.75 4.49 3.55 2wvvA1 SER 235 HB2 -2.04 0.03 -0.20 -0.04 3.95 1.70 2wvvA1 SER 235 HB3 -0.81 -0.18 -0.53 -0.04 3.93 2.38 2wvvA1 VAL 236 H -0.15 0.12 -0.33 -0.55 8.24 7.33 2wvvA1 VAL 236 HA 0.02 0.05 0.41 -0.75 4.13 3.87 2wvvA1 VAL 236 HB -0.02 0.22 -0.06 -0.04 2.12 2.21 2wvvA1 VAL 236 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2wvvA1 VAL 236 HG23 0.03 -0.05 -0.01 -0.04 0.95 0.87 2wvvA1 LYS 237 H -0.02 0.50 -0.16 -0.55 8.42 8.18 2wvvA1 LYS 237 HA 0.01 0.03 0.26 -0.75 4.32 3.87 2wvvA1 LYS 237 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 2wvvA1 LYS 237 HB3 0.02 -0.04 0.05 -0.04 1.79 1.79 2wvvA1 LYS 237 HG2 0.05 0.14 0.04 -0.04 1.46 1.66 2wvvA1 LYS 237 HG3 0.05 0.04 -0.11 -0.04 1.46 1.40 2wvvA1 LYS 237 HD2 0.06 -0.11 -0.29 -0.04 1.69 1.31 2wvvA1 LYS 237 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 2wvvA1 LYS 237 HE2 0.13 0.05 0.03 -0.04 2.99 3.16 2wvvA1 LYS 237 HE3 0.09 -0.09 0.02 -0.04 2.99 2.97 2wvvA1 LYS 238 H -0.04 0.52 -0.30 -0.55 8.42 8.04 2wvvA1 LYS 238 HA 0.04 0.06 0.42 -0.75 4.32 4.09 2wvvA1 LYS 238 HB2 -0.07 0.06 0.08 -0.04 1.87 1.91 2wvvA1 LYS 238 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 2wvvA1 LYS 238 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 2wvvA1 LYS 238 HG3 -0.03 0.10 0.04 -0.04 1.46 1.53 2wvvA1 LYS 238 HD2 -0.08 -0.18 -0.06 -0.04 1.69 1.32 2wvvA1 LYS 238 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 2wvvA1 LYS 238 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2wvvA1 LYS 238 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2wvvA1 ASN 239 H 0.01 0.47 -0.65 -0.55 8.53 7.82 2wvvA1 ASN 239 HA 0.27 0.10 0.88 -0.75 4.76 5.25 2wvvA1 ASN 239 HB2 0.05 0.15 0.16 -0.04 2.88 3.20 2wvvA1 ASN 239 HB3 -0.22 -0.16 0.18 -0.04 2.79 2.56 2wvvA1 ASN 239 HD21 0.13 -0.10 -0.10 -0.04 7.03 6.91 2wvvA1 ASN 239 HD22 -0.01 0.47 -0.01 -0.04 7.74 8.15 2wvvA1 GLY 240 H 0.06 0.33 -0.29 -0.55 8.43 7.97 2wvvA1 GLY 240 HA2 -0.07 0.06 0.43 -0.51 4.01 3.92 2wvvA1 GLY 240 HA3 0.02 0.18 0.07 -0.51 4.01 3.76 2wvvA1 TRP 241 H -0.01 0.15 -0.17 -0.55 7.97 7.39 2wvvA1 TRP 241 HA -1.39 0.05 0.35 -0.75 4.62 2.87 2wvvA1 TRP 241 HB2 -0.76 0.04 0.01 -0.04 3.23 2.48 2wvvA1 TRP 241 HB3 -0.84 0.01 0.07 -0.04 3.23 2.43 2wvvA1 TRP 241 HD1 -0.07 0.06 0.05 -0.04 7.22 7.22 2wvvA1 TRP 241 HE1 0.04 0.04 0.02 -0.04 10.20 10.26 2wvvA1 TRP 241 HE3 -0.13 -0.02 -0.29 -0.04 7.59 7.12 2wvvA1 TRP 241 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.45 2wvvA1 TRP 241 HZ3 -0.16 0.02 -0.06 -0.04 7.13 6.88 2wvvA1 TRP 241 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 2wvvA1 TRP 242 H -1.38 0.33 -0.48 -0.55 7.97 5.89 2wvvA1 TRP 242 HA -1.18 0.03 0.36 -0.75 4.62 3.08 2wvvA1 TRP 242 HB2 -2.19 -0.04 0.07 -0.04 3.23 1.03 2wvvA1 TRP 242 HB3 -0.89 0.26 0.13 -0.04 3.23 2.69 2wvvA1 TRP 242 HD1 -0.44 -0.00 -0.01 -0.04 7.22 6.73 2wvvA1 TRP 242 HE1 -0.09 0.10 0.01 -0.04 10.20 10.17 2wvvA1 TRP 242 HE3 -0.35 0.10 -0.16 -0.04 7.59 7.14 2wvvA1 TRP 242 HZ2 -0.20 -0.01 -0.09 -0.04 7.44 7.10 2wvvA1 TRP 242 HZ3 -0.31 0.03 -0.04 -0.04 7.13 6.76 2wvvA1 TRP 242 HH2 -0.18 -0.01 -0.07 -0.04 7.19 6.89 2wvvA1 THR 243 H -0.23 0.39 -0.02 -0.55 8.28 7.87 2wvvA1 THR 243 HA -0.78 0.00 0.42 -0.75 4.39 3.28 2wvvA1 THR 243 HB -0.29 -0.03 -0.12 -0.04 4.32 3.83 2wvvA1 THR 243 HG23 0.04 0.04 0.10 -0.04 1.22 1.35 2wvvA1 ALA 244 H -0.27 0.44 -0.25 -0.55 8.40 7.78 2wvvA1 ALA 244 HA -0.19 0.02 0.39 -0.75 4.34 3.80 2wvvA1 ALA 244 HB3 0.05 0.06 0.08 -0.04 1.41 1.55 2wvvA1 HIS 245 H -0.23 0.45 -0.11 -0.55 8.41 7.98 2wvvA1 HIS 245 HA -0.15 0.02 0.50 -0.75 4.63 4.25 2wvvA1 HIS 245 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 2wvvA1 HIS 245 HB3 -0.39 0.08 0.24 -0.04 3.20 3.10 2wvvA1 HIS 245 HD2 -0.73 0.02 -0.01 -0.04 6.97 6.20 2wvvA1 HIS 245 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.62 2wvvA1 ALA 246 H -1.00 0.62 -0.15 -0.55 8.40 7.32 2wvvA1 ALA 246 HA -1.00 -0.00 0.34 -0.75 4.34 2.92 2wvvA1 ALA 246 HB3 -1.47 0.02 0.07 -0.04 1.41 -0.01 2wvvA1 GLU 247 H -0.54 0.51 -0.16 -0.55 8.60 7.88 2wvvA1 GLU 247 HA -0.28 0.00 0.45 -0.75 4.29 3.70 2wvvA1 GLU 247 HB2 -0.30 -0.00 0.10 -0.04 2.09 1.85 2wvvA1 GLU 247 HB3 -0.24 0.14 0.13 -0.04 1.99 1.98 2wvvA1 GLU 247 HG2 -0.15 0.04 -0.23 -0.04 2.34 1.96 2wvvA1 GLU 247 HG3 -0.15 -0.05 0.01 -0.04 2.34 2.11 2wvvA1 GLN 248 H -0.26 0.51 -0.18 -0.55 8.47 8.00 2wvvA1 GLN 248 HA -0.13 0.02 0.37 -0.75 4.36 3.87 2wvvA1 GLN 248 HB2 -0.08 0.02 0.11 -0.04 2.15 2.16 2wvvA1 GLN 248 HB3 -0.12 0.08 0.18 -0.04 2.02 2.12 2wvvA1 GLN 248 HG2 -0.02 -0.03 -0.03 -0.04 2.40 2.29 2wvvA1 GLN 248 HG3 -0.06 -0.00 -0.24 -0.04 2.39 2.04 2wvvA1 GLN 248 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2wvvA1 GLN 248 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.55 2wvvA1 MET 249 H -0.38 0.73 -0.06 -0.55 8.47 8.21 2wvvA1 MET 249 HA -0.16 -0.00 0.37 -0.75 4.52 3.98 2wvvA1 MET 249 HB2 -0.51 0.01 0.08 -0.04 2.15 1.69 2wvvA1 MET 249 HB3 -0.54 0.07 0.13 -0.04 2.03 1.65 2wvvA1 MET 249 HG2 -0.22 0.01 -0.25 -0.04 2.63 2.13 2wvvA1 MET 249 HG3 -0.13 -0.03 -0.00 -0.04 2.56 2.36 2wvvA1 MET 249 HE3 -0.37 -0.00 -0.02 -0.04 2.10 1.66 2wvvA1 LEU 250 H -0.32 0.51 -0.22 -0.55 8.37 7.80 2wvvA1 LEU 250 HA -0.23 0.02 0.41 -0.75 4.35 3.80 2wvvA1 LEU 250 HB2 -0.29 0.11 0.09 -0.04 1.64 1.51 2wvvA1 LEU 250 HB3 -0.33 -0.01 -0.05 -0.04 1.64 1.21 2wvvA1 LEU 250 HG -0.46 0.03 -0.00 -0.04 1.64 1.18 2wvvA1 LEU 250 HD13 -0.73 -0.03 -0.08 -0.04 0.93 0.05 2wvvA1 LEU 250 HD23 -0.66 -0.02 -0.12 -0.04 0.89 0.05 2wvvA1 LYS 251 H -0.15 0.45 -0.19 -0.55 8.42 7.97 2wvvA1 LYS 251 HA -0.05 0.14 0.43 -0.75 4.32 4.08 2wvvA1 LYS 251 HB2 -0.09 0.06 0.11 -0.04 1.87 1.92 2wvvA1 LYS 251 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.64 2wvvA1 LYS 251 HG2 -0.05 0.09 -0.03 -0.04 1.46 1.43 2wvvA1 LYS 251 HG3 -0.10 0.15 0.02 -0.04 1.46 1.50 2wvvA1 LYS 251 HD2 -0.08 -0.05 -0.11 -0.04 1.69 1.40 2wvvA1 LYS 251 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 2wvvA1 LYS 251 HE2 -0.04 0.16 0.00 -0.04 2.99 3.07 2wvvA1 LYS 251 HE3 -0.06 -0.07 -0.05 -0.04 2.99 2.77 2wvvA1 GLU 252 H -0.09 0.42 -0.28 -0.55 8.60 8.10 2wvvA1 GLU 252 HA -0.04 0.01 0.51 -0.75 4.29 4.02 2wvvA1 GLU 252 HB2 -0.07 0.16 0.14 -0.04 2.09 2.28 2wvvA1 GLU 252 HB3 -0.04 -0.06 -0.03 -0.04 1.99 1.82 2wvvA1 GLU 252 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.21 2wvvA1 GLU 252 HG3 -0.06 0.15 0.02 -0.04 2.34 2.40 2wvvA1 LEU 253 H -0.08 0.32 -0.19 -0.55 8.37 7.87 2wvvA1 LEU 253 HA -0.03 0.01 0.42 -0.75 4.35 3.99 2wvvA1 LEU 253 HB2 -0.09 0.05 0.13 -0.04 1.64 1.68 2wvvA1 LEU 253 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 2wvvA1 LEU 253 HG -0.08 0.08 0.03 -0.04 1.64 1.63 2wvvA1 LEU 253 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.69 2wvvA1 LEU 253 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 2wvvA1 VAL 254 H -0.04 0.43 -0.26 -0.55 8.24 7.83 2wvvA1 VAL 254 HA 0.00 0.23 0.91 -0.75 4.13 4.52 2wvvA1 VAL 254 HB 0.04 -0.08 0.08 -0.04 2.12 2.12 2wvvA1 VAL 254 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 2wvvA1 VAL 254 HG23 0.07 -0.02 -0.17 -0.04 0.95 0.80 2wvvA1 PRO 255 HA -0.01 0.04 0.44 -0.51 4.44 4.40 2wvvA1 PRO 255 HB2 -0.00 0.00 0.11 -0.04 2.28 2.34 2wvvA1 PRO 255 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.02 2wvvA1 PRO 255 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 2wvvA1 PRO 255 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2wvvA1 PRO 255 HD2 -0.00 0.12 0.21 -0.04 3.68 3.96 2wvvA1 PRO 255 HD3 -0.01 0.30 -0.09 -0.04 3.65 3.81 2wvvA1 GLY 256 H -0.01 0.14 0.24 -0.55 8.43 8.24 2wvvA1 GLY 256 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.74 2wvvA1 GLY 256 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2wvvA1 VAL 257 H -0.00 0.46 -0.37 -0.55 8.24 7.77 2wvvA1 VAL 257 HA -0.00 0.15 0.30 -0.75 4.13 3.82 2wvvA1 VAL 257 HB 0.04 0.21 -0.05 -0.04 2.12 2.27 2wvvA1 VAL 257 HG13 0.01 -0.05 -0.30 -0.04 0.97 0.59 2wvvA1 VAL 257 HG23 0.16 -0.01 -0.35 -0.04 0.95 0.70 2wvvA1 ALA 258 H -0.02 0.56 0.31 -0.55 8.40 8.71 2wvvA1 ALA 258 HA -0.04 0.11 0.84 -0.75 4.34 4.50 2wvvA1 ALA 258 HB3 -0.20 -0.00 0.07 -0.04 1.41 1.23 2wvvA1 ILE 259 H 0.02 0.18 0.20 -0.55 8.25 8.09 2wvvA1 ILE 259 HA 0.15 0.28 1.00 -0.75 4.18 4.86 2wvvA1 ILE 259 HB -0.07 -0.08 0.12 -0.04 1.89 1.81 2wvvA1 ILE 259 HG12 0.00 0.03 -0.46 -0.04 1.49 1.02 2wvvA1 ILE 259 HG13 -0.08 0.03 -0.04 -0.04 1.21 1.08 2wvvA1 ILE 259 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.85 2wvvA1 ILE 259 HD13 0.12 0.02 -0.05 -0.04 0.88 0.93 2wvvA1 ASN 260 H 0.00 0.36 0.32 -0.55 8.53 8.67 2wvvA1 ASN 260 HA -1.15 0.19 0.50 -0.75 4.76 3.54 2wvvA1 ASN 260 HB2 -0.48 -0.01 0.15 -0.04 2.88 2.50 2wvvA1 ASN 260 HB3 -0.13 0.09 0.10 -0.04 2.79 2.81 2wvvA1 ASN 260 HD21 -1.13 0.47 0.07 -0.04 7.03 6.40 2wvvA1 ASN 260 HD22 -1.57 0.09 0.04 -0.04 7.74 6.26 2wvvA1 SER 261 H -0.40 0.40 0.36 -0.55 8.46 8.28 2wvvA1 SER 261 HA -0.29 0.22 0.45 -0.75 4.49 4.12 2wvvA1 SER 261 HB2 -0.22 0.02 0.19 -0.04 3.95 3.90 2wvvA1 SER 261 HB3 -0.26 0.23 0.13 -0.04 3.93 3.98 2wvvA1 ARG 262 H -0.33 0.06 -0.20 -0.55 8.46 7.44 2wvvA1 ARG 262 HA -0.88 0.07 0.22 -0.75 4.34 3.01 2wvvA1 ARG 262 HB2 -0.22 0.03 0.08 -0.04 1.90 1.75 2wvvA1 ARG 262 HB3 -0.46 0.18 0.02 -0.04 1.80 1.49 2wvvA1 ARG 262 HG2 -0.11 -0.10 -0.10 -0.04 1.67 1.32 2wvvA1 ARG 262 HG3 0.02 -0.00 0.02 -0.04 1.67 1.66 2wvvA1 ARG 262 HD2 -0.36 0.19 0.15 -0.04 3.22 3.16 2wvvA1 ARG 262 HD3 0.20 -0.20 0.05 -0.04 3.22 3.23 2wvvA1 LEU 263 H -0.27 0.21 -0.44 -0.55 8.37 7.33 2wvvA1 LEU 263 HA -0.22 -0.03 0.36 -0.75 4.35 3.71 2wvvA1 LEU 263 HB2 -0.38 -0.12 0.06 -0.04 1.64 1.16 2wvvA1 LEU 263 HB3 -0.31 0.18 0.05 -0.04 1.64 1.53 2wvvA1 LEU 263 HG -0.47 -0.00 -0.31 -0.04 1.64 0.82 2wvvA1 LEU 263 HD13 -1.13 -0.02 0.01 -0.04 0.93 -0.25 2wvvA1 LEU 263 HD23 -0.68 0.01 -0.03 -0.04 0.89 0.15 2wvvA1 ARG 264 H -0.29 0.41 -0.28 -0.55 8.46 7.74 2wvvA1 ARG 264 HA -0.21 0.02 -0.02 -0.75 4.34 3.39 2wvvA1 ARG 264 HB2 -0.22 0.08 0.00 -0.04 1.90 1.72 2wvvA1 ARG 264 HB3 -0.16 0.05 -0.15 -0.04 1.80 1.50 2wvvA1 ARG 264 HG2 -0.27 -0.08 -0.11 -0.04 1.67 1.17 2wvvA1 ARG 264 HG3 -0.21 -0.06 -0.17 -0.04 1.67 1.18 2wvvA1 ARG 264 HD2 -0.24 -0.03 -0.33 -0.04 3.22 2.59 2wvvA1 ARG 264 HD3 -0.28 0.05 -0.17 -0.04 3.22 2.79 2wvvA1 ALA 265 H -0.10 0.25 0.21 -0.55 8.40 8.20 2wvvA1 ALA 265 HA -0.03 0.29 0.55 -0.75 4.34 4.40 2wvvA1 ALA 265 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.29 2wvvA1 ASP 266 H 0.02 0.43 0.12 -0.55 8.40 8.42 2wvvA1 ASP 266 HA 0.09 0.48 0.69 -0.75 4.63 5.15 2wvvA1 ASP 266 HB2 0.06 -0.15 0.01 -0.04 2.71 2.58 2wvvA1 ASP 266 HB3 0.03 0.11 0.02 -0.04 2.70 2.82 2wvvA1 ASP 267 H 0.13 0.05 0.10 -0.55 8.40 8.13 2wvvA1 ASP 267 HA 0.24 0.09 0.42 -0.75 4.63 4.63 2wvvA1 ASP 267 HB2 0.08 0.08 0.08 -0.04 2.71 2.90 2wvvA1 ASP 267 HB3 0.13 0.11 0.13 -0.04 2.70 3.03 2wvvA1 LYS 268 H 0.06 -0.07 -0.33 -0.55 8.42 7.52 2wvvA1 LYS 268 HA 0.05 0.26 0.66 -0.75 4.32 4.54 2wvvA1 LYS 268 HB2 0.04 -0.08 0.02 -0.04 1.87 1.81 2wvvA1 LYS 268 HB3 0.03 0.09 0.13 -0.04 1.79 2.00 2wvvA1 LYS 268 HG2 0.04 -0.17 -0.01 -0.04 1.46 1.28 2wvvA1 LYS 268 HG3 0.03 0.06 0.01 -0.04 1.46 1.51 2wvvA1 LYS 268 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 2wvvA1 LYS 268 HD3 0.05 0.03 -0.27 -0.04 1.68 1.45 2wvvA1 LYS 268 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2wvvA1 LYS 268 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2wvvA1 GLY 269 H 0.06 0.41 -0.30 -0.55 8.43 8.05 2wvvA1 GLY 269 HA2 0.03 0.24 0.32 -0.51 4.01 4.09 2wvvA1 GLY 269 HA3 0.03 0.09 0.54 -0.51 4.01 4.16 2wvvA1 LYS 270 H 0.04 -0.15 -0.29 -0.55 8.42 7.46 2wvvA1 LYS 270 HA 0.05 0.12 0.54 -0.75 4.32 4.27 2wvvA1 LYS 270 HB2 0.04 -0.24 0.04 -0.04 1.87 1.67 2wvvA1 LYS 270 HB3 0.05 0.18 -0.09 -0.04 1.79 1.89 2wvvA1 LYS 270 HG2 0.03 -0.05 -0.12 -0.04 1.46 1.28 2wvvA1 LYS 270 HG3 0.04 0.12 -0.03 -0.04 1.46 1.55 2wvvA1 LYS 270 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 2wvvA1 LYS 270 HD3 0.03 0.05 -0.12 -0.04 1.68 1.60 2wvvA1 LYS 270 HE2 0.03 0.08 -0.05 -0.04 2.99 3.01 2wvvA1 LYS 270 HE3 0.03 -0.15 -0.17 -0.04 2.99 2.66 2wvvA1 ARG 271 H 0.08 0.12 0.20 -0.55 8.46 8.31 2wvvA1 ARG 271 HA -0.02 0.30 0.91 -0.75 4.34 4.77 2wvvA1 ARG 271 HB2 0.13 -0.09 0.08 -0.04 1.90 1.98 2wvvA1 ARG 271 HB3 -0.04 0.03 0.00 -0.04 1.80 1.75 2wvvA1 ARG 271 HG2 -0.02 0.13 -0.13 -0.04 1.67 1.61 2wvvA1 ARG 271 HG3 0.04 0.04 -0.19 -0.04 1.67 1.52 2wvvA1 ARG 271 HD2 0.08 0.02 -0.03 -0.04 3.22 3.24 2wvvA1 ARG 271 HD3 0.12 -0.07 0.00 -0.04 3.22 3.23 2wvvA1 HIS 272 H -0.18 0.55 0.11 -0.55 8.41 8.35 2wvvA1 HIS 272 HA -0.20 0.12 0.36 -0.75 4.63 4.15 2wvvA1 HIS 272 HB2 0.11 0.23 0.19 -0.04 3.26 3.74 2wvvA1 HIS 272 HB3 -0.10 -0.06 -0.02 -0.04 3.20 2.98 2wvvA1 HIS 272 HD2 0.04 0.03 -0.24 -0.04 6.97 6.76 2wvvA1 HIS 272 HE1 -0.02 0.05 -0.24 -0.04 7.75 7.50 2wvvA1 PHE 273 H 0.29 0.59 0.11 -0.55 8.34 8.78 2wvvA1 PHE 273 HA -0.11 0.21 0.73 -0.75 4.62 4.70 2wvvA1 PHE 273 HB2 -0.08 0.01 -0.02 -0.04 3.15 3.02 2wvvA1 PHE 273 HB3 -0.11 -0.03 -0.34 -0.04 3.06 2.54 2wvvA1 PHE 273 HD2 -0.21 0.05 -0.26 -0.04 7.28 6.81 2wvvA1 PHE 273 HE2 -0.87 -0.01 -0.07 -0.04 7.38 6.40 2wvvA1 PHE 273 HZ -1.17 0.02 -0.07 -0.04 7.32 6.06 2wvvA1 ASP 274 H 0.03 0.65 0.09 -0.55 8.40 8.62 2wvvA1 ASP 274 HA 0.03 0.17 0.33 -0.75 4.63 4.41 2wvvA1 ASP 274 HB2 0.02 -0.15 0.18 -0.04 2.71 2.71 2wvvA1 ASP 274 HB3 -0.01 0.11 0.04 -0.04 2.70 2.81 2wvvA1 SER 275 H 0.03 0.07 0.14 -0.55 8.46 8.16 2wvvA1 SER 275 HA 0.03 0.17 0.36 -0.75 4.49 4.30 2wvvA1 SER 275 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 2wvvA1 SER 275 HB3 0.02 0.09 0.09 -0.04 3.93 4.10 2wvvA1 ASN 276 H 0.02 -0.05 -0.34 -0.55 8.53 7.62 2wvvA1 ASN 276 HA 0.02 0.24 0.81 -0.75 4.76 5.07 2wvvA1 ASN 276 HB2 0.02 -0.08 0.03 -0.04 2.88 2.81 2wvvA1 ASN 276 HB3 0.02 0.10 0.15 -0.04 2.79 3.01 2wvvA1 ASN 276 HD21 0.00 0.67 0.07 -0.04 7.03 7.73 2wvvA1 ASN 276 HD22 0.01 -0.12 0.01 -0.04 7.74 7.59 2wvvA1 GLY 277 H 0.04 0.54 -0.40 -0.55 8.43 8.06 2wvvA1 GLY 277 HA2 0.03 0.06 0.17 -0.51 4.01 3.76 2wvvA1 GLY 277 HA3 0.02 0.10 0.29 -0.51 4.01 3.90 2wvvA1 ARG 278 H 0.06 -0.12 -0.34 -0.55 8.46 7.50 2wvvA1 ARG 278 HA 0.09 0.25 0.75 -0.75 4.34 4.67 2wvvA1 ARG 278 HB2 0.02 -0.24 0.00 -0.04 1.90 1.64 2wvvA1 ARG 278 HB3 0.01 0.19 -0.05 -0.04 1.80 1.90 2wvvA1 ARG 278 HG2 0.06 0.11 -0.05 -0.04 1.67 1.75 2wvvA1 ARG 278 HG3 0.04 0.07 -0.20 -0.04 1.67 1.54 2wvvA1 ARG 278 HD2 0.02 0.13 -0.04 -0.04 3.22 3.30 2wvvA1 ARG 278 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 2wvvA1 LEU 279 H -0.08 0.22 0.12 -0.55 8.37 8.08 2wvvA1 LEU 279 HA -0.91 0.05 0.49 -0.75 4.35 3.23 2wvvA1 LEU 279 HB2 -0.82 -0.02 0.05 -0.04 1.64 0.82 2wvvA1 LEU 279 HB3 -0.28 0.05 0.04 -0.04 1.64 1.41 2wvvA1 LEU 279 HG -0.40 0.19 -0.40 -0.04 1.64 0.98 2wvvA1 LEU 279 HD13 -1.13 -0.01 -0.09 -0.04 0.93 -0.34 2wvvA1 LEU 279 HD23 -0.29 -0.03 -0.17 -0.04 0.89 0.36 2wvvA1 MET 280 H -0.39 0.70 0.39 -0.55 8.47 8.62 2wvvA1 MET 280 HA -0.15 0.04 0.81 -0.75 4.52 4.46 2wvvA1 MET 280 HB2 -0.19 0.06 -0.03 -0.04 2.15 1.94 2wvvA1 MET 280 HB3 -0.15 -0.04 -0.05 -0.04 2.03 1.75 2wvvA1 MET 280 HG2 -0.08 -0.08 -0.31 -0.04 2.63 2.12 2wvvA1 MET 280 HG3 -0.12 0.05 -0.17 -0.04 2.56 2.28 2wvvA1 MET 280 HE3 -0.06 0.05 -0.69 -0.04 2.10 1.36 2wvvA1 GLY 281 H -0.15 0.03 0.09 -0.55 8.43 7.85 2wvvA1 GLY 281 HA2 -0.16 0.00 0.29 -0.51 4.01 3.64 2wvvA1 GLY 281 HA3 -0.22 0.10 0.44 -0.51 4.01 3.82 2wvvA1 ASP 282 H -0.17 0.73 0.35 -0.55 8.40 8.76 2wvvA1 ASP 282 HA -0.02 0.17 0.65 -0.75 4.63 4.68 2wvvA1 ASP 282 HB2 0.06 -0.06 0.13 -0.04 2.71 2.80 2wvvA1 ASP 282 HB3 -0.01 0.02 0.14 -0.04 2.70 2.80 2wvvA1 TYR 283 H -0.25 0.17 0.10 -0.55 8.29 7.76 2wvvA1 TYR 283 HA 0.15 0.32 0.57 -0.75 4.56 4.84 2wvvA1 TYR 283 HB2 0.26 0.02 -0.40 -0.04 3.06 2.90 2wvvA1 TYR 283 HB3 -0.03 0.12 -0.30 -0.04 2.98 2.74 2wvvA1 TYR 283 HD2 0.04 0.06 -0.36 -0.04 7.15 6.85 2wvvA1 TYR 283 HE2 0.29 -0.01 -0.30 -0.04 6.85 6.79 2wvvA1 GLU 284 H 0.52 0.72 0.36 -0.55 8.60 9.64 2wvvA1 GLU 284 HA 0.01 0.01 0.68 -0.75 4.29 4.23 2wvvA1 GLU 284 HB2 -0.00 0.14 0.12 -0.04 2.09 2.31 2wvvA1 GLU 284 HB3 0.63 0.03 0.15 -0.04 1.99 2.75 2wvvA1 GLU 284 HG2 0.11 -0.21 0.09 -0.04 2.34 2.29 2wvvA1 GLU 284 HG3 -0.06 0.08 -0.01 -0.04 2.34 2.31 2wvvA1 SER 285 H 0.20 0.10 0.17 -0.55 8.46 8.39 2wvvA1 SER 285 HA 0.60 0.44 0.97 -0.75 4.49 5.74 2wvvA1 SER 285 HB2 0.44 0.06 0.17 -0.04 3.95 4.58 2wvvA1 SER 285 HB3 0.32 0.06 -0.06 -0.04 3.93 4.21 2wvvA1 GLY 286 H 0.21 0.14 -0.05 -0.55 8.43 8.19 2wvvA1 GLY 286 HA2 0.09 0.17 0.80 -0.51 4.01 4.56 2wvvA1 GLY 286 HA3 -0.19 0.03 0.28 -0.51 4.01 3.62 2wvvA1 TYR 287 H 0.42 0.13 -0.06 -0.55 8.29 8.22 2wvvA1 TYR 287 HA 0.16 0.08 0.52 -0.75 4.56 4.57 2wvvA1 TYR 287 HB2 0.40 -0.01 0.15 -0.04 3.06 3.56 2wvvA1 TYR 287 HB3 0.23 0.30 0.14 -0.04 2.98 3.61 2wvvA1 TYR 287 HD2 0.05 0.02 -0.21 -0.04 7.15 6.97 2wvvA1 TYR 287 HE2 -0.12 0.01 -0.16 -0.04 6.85 6.55 2wvvA1 GLU 288 H 0.24 0.33 0.19 -0.55 8.60 8.81 2wvvA1 GLU 288 HA 0.43 0.18 0.90 -0.75 4.29 5.05 2wvvA1 GLU 288 HB2 0.40 0.00 -0.20 -0.04 2.09 2.25 2wvvA1 GLU 288 HB3 0.27 0.05 0.10 -0.04 1.99 2.36 2wvvA1 GLU 288 HG2 0.47 0.02 -0.19 -0.04 2.34 2.59 2wvvA1 GLU 288 HG3 0.65 -0.01 -0.09 -0.04 2.34 2.85 2wvvA1 ARG 289 H 0.27 0.61 0.34 -0.55 8.46 9.13 2wvvA1 ARG 289 HA 0.07 0.01 0.42 -0.75 4.34 4.08 2wvvA1 ARG 289 HB2 0.14 0.16 0.14 -0.04 1.90 2.30 2wvvA1 ARG 289 HB3 0.03 0.05 0.27 -0.04 1.80 2.10 2wvvA1 ARG 289 HG2 -0.07 -0.14 0.08 -0.04 1.67 1.51 2wvvA1 ARG 289 HG3 0.41 -0.10 -0.27 -0.04 1.67 1.68 2wvvA1 ARG 289 HD2 -0.06 0.41 0.17 -0.04 3.22 3.70 2wvvA1 ARG 289 HD3 0.01 -0.18 -0.04 -0.04 3.22 2.97 2wvvA1 ARG 290 H 0.19 0.27 -0.33 -0.55 8.46 8.05 2wvvA1 ARG 290 HA 0.06 0.07 0.41 -0.75 4.34 4.12 2wvvA1 ARG 290 HB2 0.13 -0.00 -0.01 -0.04 1.90 1.97 2wvvA1 ARG 290 HB3 0.09 0.13 -0.02 -0.04 1.80 1.96 2wvvA1 ARG 290 HG2 0.17 0.17 -0.38 -0.04 1.67 1.59 2wvvA1 ARG 290 HG3 0.28 -0.08 -0.22 -0.04 1.67 1.61 2wvvA1 ARG 290 HD2 0.07 0.02 -0.06 -0.04 3.22 3.21 2wvvA1 ARG 290 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.23 2wvvA1 LEU 291 H 0.01 0.19 0.08 -0.55 8.37 8.10 2wvvA1 LEU 291 HA -0.20 0.20 0.85 -0.75 4.35 4.44 2wvvA1 LEU 291 HB2 -0.39 -0.07 -0.05 -0.04 1.64 1.09 2wvvA1 LEU 291 HB3 -0.66 0.17 -0.06 -0.04 1.64 1.05 2wvvA1 LEU 291 HG -0.08 -0.12 -0.45 -0.04 1.64 0.95 2wvvA1 LEU 291 HD13 -0.41 0.00 -0.08 -0.04 0.93 0.40 2wvvA1 LEU 291 HD23 0.11 0.03 -0.01 -0.04 0.89 0.98 2wvvA1 PRO 292 HA -0.14 -0.03 0.47 -0.51 4.44 4.24 2wvvA1 PRO 292 HB2 -0.28 0.11 -0.11 -0.04 2.28 1.96 2wvvA1 PRO 292 HB3 -0.55 -0.02 0.09 -0.04 2.02 1.51 2wvvA1 PRO 292 HG2 -0.35 0.10 -0.02 -0.04 2.03 1.72 2wvvA1 PRO 292 HG3 -1.51 0.09 0.02 -0.04 2.03 0.59 2wvvA1 PRO 292 HD2 -0.49 0.13 0.15 -0.04 3.68 3.43 2wvvA1 PRO 292 HD3 -2.03 0.08 0.10 -0.04 3.65 1.76 2wvvA1 ASP 293 H -0.01 0.05 0.16 -0.55 8.40 8.05 2wvvA1 ASP 293 HA 0.07 0.23 0.52 -0.75 4.63 4.70 2wvvA1 ASP 293 HB2 0.02 0.11 0.15 -0.04 2.71 2.94 2wvvA1 ASP 293 HB3 0.00 -0.17 0.17 -0.04 2.70 2.66 2wvvA1 PRO 294 HA 0.02 0.18 0.27 -0.51 4.44 4.40 2wvvA1 PRO 294 HB2 -0.05 -0.01 -0.00 -0.04 2.28 2.17 2wvvA1 PRO 294 HB3 -0.03 0.12 0.11 -0.04 2.02 2.17 2wvvA1 PRO 294 HG2 -0.14 0.03 0.05 -0.04 2.03 1.92 2wvvA1 PRO 294 HG3 -0.39 0.14 0.05 -0.04 2.03 1.79 2wvvA1 PRO 294 HD2 -0.01 0.01 0.18 -0.04 3.68 3.82 2wvvA1 PRO 294 HD3 0.10 0.25 0.26 -0.04 3.65 4.22 2wvvA1 VAL 295 H -0.01 -0.08 -0.37 -0.55 8.24 7.23 2wvvA1 VAL 295 HA 0.01 0.27 0.96 -0.75 4.13 4.61 2wvvA1 VAL 295 HB -0.01 -0.06 0.06 -0.04 2.12 2.06 2wvvA1 VAL 295 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 2wvvA1 VAL 295 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 2wvvA1 LYS 296 H -0.01 -0.03 -0.03 -0.55 8.42 7.80 2wvvA1 LYS 296 HA -0.01 0.21 0.54 -0.75 4.32 4.31 2wvvA1 LYS 296 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 2wvvA1 LYS 296 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 2wvvA1 LYS 296 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.45 2wvvA1 LYS 296 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.27 2wvvA1 LYS 296 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2wvvA1 LYS 296 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2wvvA1 LYS 296 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2wvvA1 LYS 296 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wvvA1 ASP 297 H -0.04 0.46 -0.07 -0.55 8.40 8.20 2wvvA1 ASP 297 HA -0.05 0.21 0.90 -0.75 4.63 4.94 2wvvA1 ASP 297 HB2 -0.07 0.18 0.13 -0.04 2.71 2.91 2wvvA1 ASP 297 HB3 -0.09 0.01 0.22 -0.04 2.70 2.80 2wvvA1 LEU 298 H -0.07 0.22 -0.35 -0.55 8.37 7.62 2wvvA1 LEU 298 HA -0.22 0.15 0.34 -0.75 4.35 3.86 2wvvA1 LEU 298 HB2 -0.07 -0.00 -0.02 -0.04 1.64 1.51 2wvvA1 LEU 298 HB3 -0.16 0.03 0.05 -0.04 1.64 1.51 2wvvA1 LEU 298 HG -0.03 -0.06 -0.21 -0.04 1.64 1.30 2wvvA1 LEU 298 HD13 0.06 0.00 0.00 -0.04 0.93 0.96 2wvvA1 LEU 298 HD23 -0.08 0.04 -0.00 -0.04 0.89 0.81 2wvvA1 LYS 299 H -0.13 0.06 -0.40 -0.55 8.42 7.39 2wvvA1 LYS 299 HA -0.21 0.07 0.42 -0.75 4.32 3.85 2wvvA1 LYS 299 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 2wvvA1 LYS 299 HB3 -0.04 0.00 0.06 -0.04 1.79 1.77 2wvvA1 LYS 299 HG2 -0.08 -0.09 -0.06 -0.04 1.46 1.19 2wvvA1 LYS 299 HG3 -0.12 0.07 -0.13 -0.04 1.46 1.24 2wvvA1 LYS 299 HD2 0.22 0.02 -0.05 -0.04 1.69 1.84 2wvvA1 LYS 299 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2wvvA1 LYS 299 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 2wvvA1 LYS 299 HE3 0.16 0.01 -0.03 -0.04 2.99 3.09 2wvvA1 VAL 300 H -0.42 0.42 -0.29 -0.55 8.24 7.40 2wvvA1 VAL 300 HA -1.73 -0.02 0.29 -0.75 4.13 1.92 2wvvA1 VAL 300 HB -1.08 0.01 0.07 -0.04 2.12 1.07 2wvvA1 VAL 300 HG13 -0.25 -0.02 0.04 -0.04 0.97 0.70 2wvvA1 VAL 300 HG23 -0.43 0.10 -0.06 -0.04 0.95 0.52 2wvvA1 THR 301 H -0.43 0.38 -0.33 -0.55 8.28 7.36 2wvvA1 THR 301 HA -0.07 0.24 0.55 -0.75 4.39 4.36 2wvvA1 THR 301 HB -0.19 -0.05 0.10 -0.04 4.32 4.15 2wvvA1 THR 301 HG23 -0.90 -0.01 0.04 -0.04 1.22 0.31 2wvvA1 GLN 302 H -0.57 0.39 -0.35 -0.55 8.47 7.40 2wvvA1 GLN 302 HA -0.00 0.08 0.64 -0.75 4.36 4.32 2wvvA1 GLN 302 HB2 -0.17 0.08 0.07 -0.04 2.15 2.09 2wvvA1 GLN 302 HB3 0.16 -0.08 0.11 -0.04 2.02 2.16 2wvvA1 GLN 302 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 2wvvA1 GLN 302 HG3 -0.18 0.02 0.04 -0.04 2.39 2.23 2wvvA1 GLN 302 HE21 0.15 -0.10 0.04 -0.04 6.97 7.02 2wvvA1 GLN 302 HE22 -0.22 0.36 0.15 -0.04 7.69 7.94 2wvvA1 TRP 303 H -0.42 0.44 -0.18 -0.55 7.97 7.26 2wvvA1 TRP 303 HA 0.16 0.08 0.72 -0.75 4.62 4.82 2wvvA1 TRP 303 HB2 0.18 0.00 0.10 -0.04 3.23 3.46 2wvvA1 TRP 303 HB3 0.16 0.00 -0.10 -0.04 3.23 3.25 2wvvA1 TRP 303 HD1 0.39 0.20 -0.28 -0.04 7.22 7.49 2wvvA1 TRP 303 HE1 0.18 -0.11 -0.02 -0.04 10.20 10.21 2wvvA1 TRP 303 HE3 0.17 0.04 -0.17 -0.04 7.59 7.59 2wvvA1 TRP 303 HZ2 0.07 -0.08 -0.10 -0.04 7.44 7.29 2wvvA1 TRP 303 HZ3 0.10 -0.00 -0.03 -0.04 7.13 7.15 2wvvA1 TRP 303 HH2 -0.06 -0.06 -0.11 -0.04 7.19 6.92 2wvvA1 ASP 304 H 0.39 0.07 0.20 -0.55 8.40 8.51 2wvvA1 ASP 304 HA 0.30 0.28 0.81 -0.75 4.63 5.28 2wvvA1 ASP 304 HB2 0.24 0.10 0.32 -0.04 2.71 3.33 2wvvA1 ASP 304 HB3 0.22 -0.04 0.10 -0.04 2.70 2.94 2wvvA1 TRP 305 H 0.19 0.43 0.36 -0.55 7.97 8.41 2wvvA1 TRP 305 HA 0.54 -0.04 0.63 -0.75 4.62 4.99 2wvvA1 TRP 305 HB2 0.52 -0.07 0.14 -0.04 3.23 3.78 2wvvA1 TRP 305 HB3 0.69 0.02 -0.06 -0.04 3.23 3.83 2wvvA1 TRP 305 HD1 0.08 0.40 -0.03 -0.04 7.22 7.63 2wvvA1 TRP 305 HE1 -0.04 0.50 -0.17 -0.04 10.20 10.45 2wvvA1 TRP 305 HE3 0.36 -0.06 -0.27 -0.04 7.59 7.58 2wvvA1 TRP 305 HZ2 -0.03 0.07 -0.11 -0.04 7.44 7.33 2wvvA1 TRP 305 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 2wvvA1 TRP 305 HH2 -0.13 -0.02 -0.03 -0.04 7.19 6.96 2wvvA1 GLU 306 H 0.83 0.58 0.29 -0.55 8.60 9.76 2wvvA1 GLU 306 HA 0.11 0.20 0.91 -0.75 4.29 4.75 2wvvA1 GLU 306 HB2 0.33 0.03 -0.23 -0.04 2.09 2.19 2wvvA1 GLU 306 HB3 0.76 -0.11 -0.03 -0.04 1.99 2.57 2wvvA1 GLU 306 HG2 0.40 0.07 -0.47 -0.04 2.34 2.30 2wvvA1 GLU 306 HG3 0.23 0.05 -0.22 -0.04 2.34 2.36 2wvvA1 ALA 307 H 0.19 0.77 0.28 -0.55 8.40 9.10 2wvvA1 ALA 307 HA 0.57 0.19 0.94 -0.75 4.34 5.29 2wvvA1 ALA 307 HB3 0.43 0.01 0.13 -0.04 1.41 1.93 2wvvA1 CYS 308 H 0.46 0.43 0.36 -0.55 8.50 9.19 2wvvA1 CYS 308 HA 0.32 0.26 0.94 -0.75 4.58 5.35 2wvvA1 CYS 308 HB2 0.61 -0.03 0.02 -0.04 2.97 3.52 2wvvA1 CYS 308 HB3 0.45 0.02 -0.09 -0.04 2.97 3.31 2wvvA1 MET 309 H 0.17 0.59 0.36 -0.55 8.47 9.04 2wvvA1 MET 309 HA -0.00 0.02 0.79 -0.75 4.52 4.57 2wvvA1 MET 309 HB2 -0.09 0.10 0.08 -0.04 2.15 2.20 2wvvA1 MET 309 HB3 0.03 0.04 -0.17 -0.04 2.03 1.89 2wvvA1 MET 309 HG2 0.01 0.09 -0.13 -0.04 2.63 2.55 2wvvA1 MET 309 HG3 -0.10 -0.10 -0.17 -0.04 2.56 2.15 2wvvA1 MET 309 HE3 -0.12 0.00 -0.10 -0.04 2.10 1.84 2wvvA1 THR 310 H -0.40 0.21 0.17 -0.55 8.28 7.70 2wvvA1 THR 310 HA -0.60 0.09 0.90 -0.75 4.39 4.03 2wvvA1 THR 310 HB -0.67 0.01 0.02 -0.04 4.32 3.63 2wvvA1 THR 310 HG23 -2.12 -0.07 -0.23 -0.04 1.22 -1.24 2wvvA1 ILE 311 H -0.41 0.11 0.18 -0.55 8.25 7.57 2wvvA1 ILE 311 HA -0.30 0.13 0.75 -0.75 4.18 4.00 2wvvA1 ILE 311 HB -0.30 -0.04 0.17 -0.04 1.89 1.69 2wvvA1 ILE 311 HG12 -0.22 0.01 -0.03 -0.04 1.49 1.21 2wvvA1 ILE 311 HG13 -0.32 0.00 -0.03 -0.04 1.21 0.82 2wvvA1 ILE 311 HG23 -0.25 -0.01 -0.07 -0.04 0.93 0.56 2wvvA1 ILE 311 HD13 -0.27 -0.01 0.02 -0.04 0.88 0.58 2wvvA1 PRO 312 HA -0.60 0.34 0.75 -0.51 4.44 4.42 2wvvA1 PRO 312 HB2 -0.59 -0.15 -0.10 -0.04 2.28 1.39 2wvvA1 PRO 312 HB3 -0.96 0.11 0.03 -0.04 2.02 1.16 2wvvA1 PRO 312 HG2 -0.83 0.00 0.02 -0.04 2.03 1.18 2wvvA1 PRO 312 HG3 -3.08 0.04 0.04 -0.04 2.03 -1.00 2wvvA1 PRO 312 HD2 -0.60 0.07 0.17 -0.04 3.68 3.29 2wvvA1 PRO 312 HD3 -1.12 0.09 0.18 -0.04 3.65 2.77 2wvvA1 GLU 313 H -0.29 0.10 0.05 -0.55 8.60 7.92 2wvvA1 GLU 313 HA -0.15 0.16 0.25 -0.75 4.29 3.79 2wvvA1 GLU 313 HB2 -0.08 -0.01 0.13 -0.04 2.09 2.10 2wvvA1 GLU 313 HB3 -0.13 -0.06 0.11 -0.04 1.99 1.86 2wvvA1 GLU 313 HG2 -0.08 0.00 -0.29 -0.04 2.34 1.93 2wvvA1 GLU 313 HG3 -0.06 0.05 0.04 -0.04 2.34 2.32 2wvvA1 ASN 314 H -0.22 0.06 -0.30 -0.55 8.53 7.52 2wvvA1 ASN 314 HA -0.22 0.13 0.42 -0.75 4.76 4.33 2wvvA1 ASN 314 HB2 -0.02 0.20 -0.21 -0.04 2.88 2.81 2wvvA1 ASN 314 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.74 2wvvA1 ASN 314 HD21 0.13 -0.05 -0.00 -0.04 7.03 7.07 2wvvA1 ASN 314 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 2wvvA1 GLN 315 H -0.42 0.37 -0.15 -0.55 8.47 7.72 2wvvA1 GLN 315 HA 0.10 -0.06 0.62 -0.75 4.36 4.27 2wvvA1 GLN 315 HB2 -0.18 0.00 0.06 -0.04 2.15 1.99 2wvvA1 GLN 315 HB3 0.18 0.11 -0.04 -0.04 2.02 2.23 2wvvA1 GLN 315 HG2 -0.20 -0.09 -0.35 -0.04 2.40 1.72 2wvvA1 GLN 315 HG3 -0.09 0.03 -0.08 -0.04 2.39 2.21 2wvvA1 GLN 315 HE21 0.09 0.37 -0.27 -0.04 6.97 7.12 2wvvA1 GLN 315 HE22 -0.19 -0.03 -0.11 -0.04 7.69 7.31 2wvvA1 TRP 316 H 0.28 -0.10 0.04 -0.55 7.97 7.64 2wvvA1 TRP 316 HA -0.16 0.25 0.74 -0.75 4.62 4.69 2wvvA1 TRP 316 HB2 -0.40 -0.19 0.05 -0.04 3.23 2.64 2wvvA1 TRP 316 HB3 -1.36 0.06 -0.09 -0.04 3.23 1.79 2wvvA1 TRP 316 HD1 0.04 -0.09 -0.18 -0.04 7.22 6.96 2wvvA1 TRP 316 HE1 0.05 0.08 -0.14 -0.04 10.20 10.15 2wvvA1 TRP 316 HE3 -0.49 -0.02 -0.13 -0.04 7.59 6.90 2wvvA1 TRP 316 HZ2 0.08 0.07 -0.17 -0.04 7.44 7.37 2wvvA1 TRP 316 HZ3 -0.24 0.04 -0.17 -0.04 7.13 6.72 2wvvA1 TRP 316 HH2 0.07 0.04 -0.32 -0.04 7.19 6.93 2wvvA1 GLY 317 H 0.07 -0.17 0.05 -0.55 8.43 7.83 2wvvA1 GLY 317 HA2 0.45 0.30 0.64 -0.51 4.01 4.90 2wvvA1 GLY 317 HA3 0.15 -0.08 0.16 -0.51 4.01 3.73 2wvvA1 TYR 318 H 0.61 0.17 0.00 -0.55 8.29 8.52 2wvvA1 TYR 318 HA 0.26 0.07 0.38 -0.75 4.56 4.51 2wvvA1 TYR 318 HB2 0.22 0.34 -0.13 -0.04 3.06 3.45 2wvvA1 TYR 318 HB3 0.29 -0.11 0.09 -0.04 2.98 3.20 2wvvA1 TYR 318 HD2 0.06 0.09 -0.09 -0.04 7.15 7.17 2wvvA1 TYR 318 HE2 -0.06 -0.02 -0.04 -0.04 6.85 6.69 2wvvA1 HIS 319 H -0.07 0.21 0.16 -0.55 8.41 8.16 2wvvA1 HIS 319 HA 0.03 0.19 0.74 -0.75 4.63 4.83 2wvvA1 HIS 319 HB2 0.19 -0.09 -0.05 -0.04 3.26 3.28 2wvvA1 HIS 319 HB3 0.29 -0.02 0.00 -0.04 3.20 3.42 2wvvA1 HIS 319 HD2 0.22 -0.06 -0.01 -0.04 6.97 7.08 2wvvA1 HIS 319 HE1 0.12 -0.03 0.03 -0.04 7.75 7.83 2wvvA1 LYS 320 H -0.25 0.75 0.26 -0.55 8.42 8.62 2wvvA1 LYS 320 HA -0.22 0.02 0.30 -0.75 4.32 3.67 2wvvA1 LYS 320 HB2 0.12 -0.05 0.13 -0.04 1.87 2.02 2wvvA1 LYS 320 HB3 0.17 0.06 0.15 -0.04 1.79 2.13 2wvvA1 LYS 320 HG2 -0.05 0.37 0.20 -0.04 1.46 1.93 2wvvA1 LYS 320 HG3 0.10 -0.08 -0.11 -0.04 1.46 1.34 2wvvA1 LYS 320 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.63 2wvvA1 LYS 320 HD3 0.09 -0.06 -0.04 -0.04 1.68 1.63 2wvvA1 LYS 320 HE2 0.13 -0.05 0.04 -0.04 2.99 3.07 2wvvA1 LYS 320 HE3 0.12 0.28 0.07 -0.04 2.99 3.41 2wvvA1 ASP 321 H 0.78 0.13 -0.38 -0.55 8.40 8.39 2wvvA1 ASP 321 HA 0.14 0.19 1.05 -0.75 4.63 5.26 2wvvA1 ASP 321 HB2 0.18 0.06 -0.12 -0.04 2.71 2.80 2wvvA1 ASP 321 HB3 0.30 0.04 0.12 -0.04 2.70 3.11 2wvvA1 TRP 322 H 0.24 0.25 0.06 -0.55 7.97 7.97 2wvvA1 TRP 322 HA -0.12 0.12 0.56 -0.75 4.62 4.43 2wvvA1 TRP 322 HB2 -0.04 0.01 0.10 -0.04 3.23 3.26 2wvvA1 TRP 322 HB3 -0.08 0.06 0.09 -0.04 3.23 3.26 2wvvA1 TRP 322 HD1 -0.09 -0.02 -0.30 -0.04 7.22 6.77 2wvvA1 TRP 322 HE1 -0.07 -0.05 -0.00 -0.04 10.20 10.03 2wvvA1 TRP 322 HE3 -0.07 0.03 -0.01 -0.04 7.59 7.50 2wvvA1 TRP 322 HZ2 -0.07 0.03 0.00 -0.04 7.44 7.36 2wvvA1 TRP 322 HZ3 -0.08 0.03 -0.09 -0.04 7.13 6.96 2wvvA1 TRP 322 HH2 -0.11 0.04 -0.00 -0.04 7.19 7.08 2wvvA1 SER 323 H 0.12 0.05 -0.31 -0.55 8.46 7.78 2wvvA1 SER 323 HA 0.03 0.20 0.64 -0.75 4.49 4.61 2wvvA1 SER 323 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 2wvvA1 SER 323 HB3 0.06 -0.04 0.06 -0.04 3.93 3.97 2wvvA1 LEU 324 H -0.00 0.16 -0.39 -0.55 8.37 7.59 2wvvA1 LEU 324 HA -0.02 0.09 0.38 -0.75 4.35 4.05 2wvvA1 LEU 324 HB2 -0.13 0.05 0.03 -0.04 1.64 1.56 2wvvA1 LEU 324 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 2wvvA1 LEU 324 HG 0.04 -0.05 -0.01 -0.04 1.64 1.57 2wvvA1 LEU 324 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 2wvvA1 LEU 324 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2wvvA1 SER 325 H -0.12 0.22 -0.25 -0.55 8.46 7.77 2wvvA1 SER 325 HA -0.06 0.18 0.51 -0.75 4.49 4.37 2wvvA1 SER 325 HB2 -0.10 -0.04 0.19 -0.04 3.95 3.96 2wvvA1 SER 325 HB3 -0.13 0.08 -0.12 -0.04 3.93 3.72 2wvvA1 TYR 326 H 0.03 0.10 0.13 -0.55 8.29 7.99 2wvvA1 TYR 326 HA -0.10 0.11 0.49 -0.75 4.56 4.30 2wvvA1 TYR 326 HB2 -0.09 0.01 0.09 -0.04 3.06 3.03 2wvvA1 TYR 326 HB3 -0.12 -0.02 0.09 -0.04 2.98 2.88 2wvvA1 TYR 326 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.89 2wvvA1 TYR 326 HE2 -0.06 -0.04 -0.07 -0.04 6.85 6.64 2wvvA1 VAL 327 H -0.79 0.18 0.18 -0.55 8.24 7.25 2wvvA1 VAL 327 HA -0.55 0.14 0.84 -0.75 4.13 3.80 2wvvA1 VAL 327 HB -0.29 -0.03 0.13 -0.04 2.12 1.89 2wvvA1 VAL 327 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.60 2wvvA1 VAL 327 HG23 -0.34 0.01 -0.05 -0.04 0.95 0.54 2wvvA1 LYS 328 H -0.37 0.63 0.17 -0.55 8.42 8.30 2wvvA1 LYS 328 HA -0.13 -0.04 0.43 -0.75 4.32 3.83 2wvvA1 LYS 328 HB2 -0.17 0.03 0.14 -0.04 1.87 1.83 2wvvA1 LYS 328 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.66 2wvvA1 LYS 328 HG2 0.05 -0.09 -0.01 -0.04 1.46 1.37 2wvvA1 LYS 328 HG3 -0.09 0.07 0.03 -0.04 1.46 1.44 2wvvA1 LYS 328 HD2 -0.15 0.08 0.08 -0.04 1.69 1.66 2wvvA1 LYS 328 HD3 -0.07 -0.06 -0.08 -0.04 1.68 1.42 2wvvA1 LYS 328 HE2 -0.09 -0.07 -0.01 -0.04 2.99 2.78 2wvvA1 LYS 328 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.76 2wvvA1 THR 329 H -0.01 0.05 0.20 -0.55 8.28 7.97 2wvvA1 THR 329 HA -0.04 0.24 0.73 -0.75 4.39 4.56 2wvvA1 THR 329 HB 0.00 0.05 0.19 -0.04 4.32 4.53 2wvvA1 THR 329 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 2wvvA1 PRO 330 HA -0.04 0.12 0.49 -0.51 4.44 4.50 2wvvA1 PRO 330 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2wvvA1 PRO 330 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 2wvvA1 PRO 330 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 2wvvA1 PRO 330 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2wvvA1 PRO 330 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 2wvvA1 PRO 330 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 2wvvA1 ILE 331 H -0.01 0.14 -0.11 -0.55 8.25 7.72 2wvvA1 ILE 331 HA -0.09 0.14 0.46 -0.75 4.18 3.94 2wvvA1 ILE 331 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 2wvvA1 ILE 331 HG12 -0.05 0.08 0.06 -0.04 1.49 1.54 2wvvA1 ILE 331 HG13 -0.01 -0.07 0.04 -0.04 1.21 1.13 2wvvA1 ILE 331 HG23 0.11 0.03 -0.05 -0.04 0.93 0.97 2wvvA1 ILE 331 HD13 0.04 0.02 0.05 -0.04 0.88 0.96 2wvvA1 GLU 332 H -0.02 0.03 -0.28 -0.55 8.60 7.79 2wvvA1 GLU 332 HA -0.05 0.08 0.37 -0.75 4.29 3.94 2wvvA1 GLU 332 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 2wvvA1 GLU 332 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 2wvvA1 GLU 332 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2wvvA1 GLU 332 HG3 0.03 -0.07 0.05 -0.04 2.34 2.31 2wvvA1 VAL 333 H -0.07 0.37 -0.28 -0.55 8.24 7.71 2wvvA1 VAL 333 HA -0.09 0.06 0.47 -0.75 4.13 3.81 2wvvA1 VAL 333 HB -0.08 0.08 0.10 -0.04 2.12 2.19 2wvvA1 VAL 333 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 2wvvA1 VAL 333 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.76 2wvvA1 ILE 334 H -0.13 0.64 -0.02 -0.55 8.25 8.19 2wvvA1 ILE 334 HA -0.21 0.04 0.34 -0.75 4.18 3.59 2wvvA1 ILE 334 HB -0.30 0.02 0.16 -0.04 1.89 1.73 2wvvA1 ILE 334 HG12 -0.29 0.03 0.02 -0.04 1.49 1.21 2wvvA1 ILE 334 HG13 -0.17 0.03 0.06 -0.04 1.21 1.09 2wvvA1 ILE 334 HG23 -1.26 0.00 -0.13 -0.04 0.93 -0.49 2wvvA1 ILE 334 HD13 -0.41 -0.02 -0.11 -0.04 0.88 0.30 2wvvA1 ASP 335 H -0.16 0.66 -0.19 -0.55 8.40 8.16 2wvvA1 ASP 335 HA -0.94 0.01 0.39 -0.75 4.63 3.33 2wvvA1 ASP 335 HB2 -0.36 0.05 0.08 -0.04 2.71 2.44 2wvvA1 ASP 335 HB3 -0.21 0.12 0.07 -0.04 2.70 2.65 2wvvA1 ARG 336 H -0.15 0.37 -0.30 -0.55 8.46 7.83 2wvvA1 ARG 336 HA -0.12 -0.01 0.34 -0.75 4.34 3.80 2wvvA1 ARG 336 HB2 -0.09 0.14 0.11 -0.04 1.90 2.02 2wvvA1 ARG 336 HB3 -0.07 -0.06 -0.08 -0.04 1.80 1.55 2wvvA1 ARG 336 HG2 -0.07 -0.07 -0.06 -0.04 1.67 1.44 2wvvA1 ARG 336 HG3 -0.08 0.04 0.02 -0.04 1.67 1.60 2wvvA1 ARG 336 HD2 -0.07 0.06 -0.05 -0.04 3.22 3.12 2wvvA1 ARG 336 HD3 -0.06 -0.05 -0.07 -0.04 3.22 3.01 2wvvA1 ILE 337 H -0.13 0.48 -0.18 -0.55 8.25 7.87 2wvvA1 ILE 337 HA -0.07 0.00 0.37 -0.75 4.18 3.72 2wvvA1 ILE 337 HB -0.10 0.08 0.12 -0.04 1.89 1.95 2wvvA1 ILE 337 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.32 2wvvA1 ILE 337 HG13 -0.07 0.03 -0.05 -0.04 1.21 1.08 2wvvA1 ILE 337 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2wvvA1 ILE 337 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 2wvvA1 VAL 338 H -0.15 0.56 -0.13 -0.55 8.24 7.97 2wvvA1 VAL 338 HA -0.03 0.08 0.31 -0.75 4.13 3.74 2wvvA1 VAL 338 HB -0.08 0.03 0.05 -0.04 2.12 2.07 2wvvA1 VAL 338 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 2wvvA1 VAL 338 HG23 0.19 0.03 -0.08 -0.04 0.95 1.05 2wvvA1 HIS 339 H -0.49 0.60 -0.15 -0.55 8.41 7.83 2wvvA1 HIS 339 HA -0.98 -0.03 0.38 -0.75 4.63 3.25 2wvvA1 HIS 339 HB2 -0.57 0.05 0.06 -0.04 3.26 2.76 2wvvA1 HIS 339 HB3 -0.24 0.10 0.09 -0.04 3.20 3.11 2wvvA1 HIS 339 HD2 0.04 0.00 -0.32 -0.04 6.97 6.65 2wvvA1 HIS 339 HE1 0.02 -0.08 -0.08 -0.04 7.75 7.57 2wvvA1 ALA 340 H -0.06 0.53 -0.26 -0.55 8.40 8.07 2wvvA1 ALA 340 HA 0.25 -0.05 0.36 -0.75 4.34 4.14 2wvvA1 ALA 340 HB3 -0.16 0.02 -0.12 -0.04 1.41 1.11 2wvvA1 VAL 341 H -0.06 0.44 -0.10 -0.55 8.24 7.97 2wvvA1 VAL 341 HA -0.06 0.19 0.46 -0.75 4.13 3.96 2wvvA1 VAL 341 HB 0.01 0.01 0.11 -0.04 2.12 2.20 2wvvA1 VAL 341 HG13 0.04 0.04 -0.14 -0.04 0.97 0.86 2wvvA1 VAL 341 HG23 -0.05 0.03 0.05 -0.04 0.95 0.94 2wvvA1 SER 342 H 0.03 0.63 -0.23 -0.55 8.46 8.34 2wvvA1 SER 342 HA 0.18 0.10 0.43 -0.75 4.49 4.45 2wvvA1 SER 342 HB2 0.25 -0.06 0.23 -0.04 3.95 4.34 2wvvA1 SER 342 HB3 0.11 -0.00 0.07 -0.04 3.93 4.07 2wvvA1 MET 343 H 0.22 0.43 -0.56 -0.55 8.47 8.00 2wvvA1 MET 343 HA 0.20 0.08 0.91 -0.75 4.52 4.96 2wvvA1 MET 343 HB2 0.51 0.10 0.06 -0.04 2.15 2.78 2wvvA1 MET 343 HB3 0.20 -0.11 0.11 -0.04 2.03 2.19 2wvvA1 MET 343 HG2 0.12 -0.02 -0.05 -0.04 2.63 2.64 2wvvA1 MET 343 HG3 0.22 0.06 -0.19 -0.04 2.56 2.61 2wvvA1 MET 343 HE3 -0.09 -0.01 -0.31 -0.04 2.10 1.66 2wvvA1 GLY 344 H 0.16 0.54 -0.24 -0.55 8.43 8.35 2wvvA1 GLY 344 HA2 0.09 -0.01 0.41 -0.51 4.01 4.00 2wvvA1 GLY 344 HA3 0.18 0.03 0.40 -0.51 4.01 4.12 2wvvA1 GLY 345 H -0.29 0.56 -0.01 -0.55 8.43 8.14 2wvvA1 GLY 345 HA2 -1.19 0.16 0.98 -0.51 4.01 3.45 2wvvA1 GLY 345 HA3 -2.83 -0.10 0.18 -0.51 4.01 0.75 2wvvA1 ASN 346 H -0.41 0.48 0.46 -0.55 8.53 8.50 2wvvA1 ASN 346 HA -0.13 0.27 0.92 -0.75 4.76 5.06 2wvvA1 ASN 346 HB2 0.01 -0.17 0.14 -0.04 2.88 2.83 2wvvA1 ASN 346 HB3 0.07 0.02 0.03 -0.04 2.79 2.86 2wvvA1 ASN 346 HD21 -0.46 0.50 0.07 -0.04 7.03 7.09 2wvvA1 ASN 346 HD22 -0.37 -0.14 -0.13 -0.04 7.74 7.06 2wvvA1 MET 347 H -0.03 0.72 0.39 -0.55 8.47 8.99 2wvvA1 MET 347 HA 0.05 0.18 0.80 -0.75 4.52 4.81 2wvvA1 MET 347 HB2 -0.04 0.06 -0.05 -0.04 2.15 2.08 2wvvA1 MET 347 HB3 -0.04 0.03 0.10 -0.04 2.03 2.08 2wvvA1 MET 347 HG2 -0.03 -0.04 -0.26 -0.04 2.63 2.26 2wvvA1 MET 347 HG3 -0.00 -0.04 -0.54 -0.04 2.56 1.94 2wvvA1 MET 347 HE3 0.02 -0.01 -0.24 -0.04 2.10 1.83 2wvvA1 VAL 348 H 0.12 0.45 0.18 -0.55 8.24 8.43 2wvvA1 VAL 348 HA -0.09 0.31 0.91 -0.75 4.13 4.50 2wvvA1 VAL 348 HB 0.22 -0.09 0.03 -0.04 2.12 2.25 2wvvA1 VAL 348 HG13 -0.10 -0.05 -0.59 -0.04 0.97 0.20 2wvvA1 VAL 348 HG23 -0.03 0.02 -0.33 -0.04 0.95 0.57 2wvvA1 VAL 349 H 0.02 0.68 0.29 -0.55 8.24 8.68 2wvvA1 VAL 349 HA -0.02 0.11 0.75 -0.75 4.13 4.21 2wvvA1 VAL 349 HB 0.07 0.04 0.17 -0.04 2.12 2.36 2wvvA1 VAL 349 HG13 -0.25 0.01 -0.15 -0.04 0.97 0.53 2wvvA1 VAL 349 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 2wvvA1 ASN 350 H -0.11 0.63 0.36 -0.55 8.53 8.87 2wvvA1 ASN 350 HA 0.32 0.03 0.68 -0.75 4.76 5.04 2wvvA1 ASN 350 HB2 0.13 -0.03 0.05 -0.04 2.88 2.98 2wvvA1 ASN 350 HB3 -0.30 -0.04 0.21 -0.04 2.79 2.61 2wvvA1 ASN 350 HD21 0.16 0.46 -0.09 -0.04 7.03 7.52 2wvvA1 ASN 350 HD22 -0.12 -0.05 -0.10 -0.04 7.74 7.42 2wvvA1 PHE 351 H 0.46 0.66 0.41 -0.55 8.34 9.32 2wvvA1 PHE 351 HA 0.20 0.06 0.79 -0.75 4.62 4.92 2wvvA1 PHE 351 HB2 0.22 0.07 0.17 -0.04 3.15 3.56 2wvvA1 PHE 351 HB3 0.31 -0.12 0.01 -0.04 3.06 3.23 2wvvA1 PHE 351 HD2 0.06 -0.03 0.00 -0.04 7.28 7.28 2wvvA1 PHE 351 HE2 -0.06 0.10 0.01 -0.04 7.38 7.38 2wvvA1 PHE 351 HZ -0.06 0.02 -0.07 -0.04 7.32 7.17 2wvvA1 GLY 352 H 0.33 0.11 0.01 -0.55 8.43 8.33 2wvvA1 GLY 352 HA2 0.38 0.30 0.98 -0.51 4.01 5.16 2wvvA1 GLY 352 HA3 0.36 -0.02 0.21 -0.51 4.01 4.04 2wvvA1 PRO 353 HA -0.50 -0.07 0.38 -0.51 4.44 3.74 2wvvA1 PRO 353 HB2 -1.30 0.06 -0.08 -0.04 2.28 0.92 2wvvA1 PRO 353 HB3 -1.64 0.06 -0.12 -0.04 2.02 0.28 2wvvA1 PRO 353 HG2 -0.70 0.02 -0.08 -0.04 2.03 1.22 2wvvA1 PRO 353 HG3 -1.30 0.04 -0.08 -0.04 2.03 0.65 2wvvA1 PRO 353 HD2 0.16 0.24 0.04 -0.04 3.68 4.09 2wvvA1 PRO 353 HD3 0.12 0.18 -0.27 -0.04 3.65 3.65 2wvvA1 GLN 354 H -0.34 0.40 0.31 -0.55 8.47 8.30 2wvvA1 GLN 354 HA -0.71 0.12 0.51 -0.75 4.36 3.52 2wvvA1 GLN 354 HB2 -0.22 0.01 0.05 -0.04 2.15 1.94 2wvvA1 GLN 354 HB3 -0.32 -0.09 0.10 -0.04 2.02 1.66 2wvvA1 GLN 354 HG2 -0.58 0.06 0.05 -0.04 2.40 1.89 2wvvA1 GLN 354 HG3 -0.20 -0.08 0.04 -0.04 2.39 2.10 2wvvA1 GLN 354 HE21 -0.04 0.06 -0.07 -0.04 6.97 6.88 2wvvA1 GLN 354 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 2wvvA1 ALA 355 H -0.29 0.26 0.15 -0.55 8.40 7.97 2wvvA1 ALA 355 HA 0.04 0.06 0.33 -0.75 4.34 4.01 2wvvA1 ALA 355 HB3 -0.11 0.08 -0.03 -0.04 1.41 1.31 2wvvA1 ASP 356 H -0.12 0.04 -0.28 -0.55 8.40 7.48 2wvvA1 ASP 356 HA -0.13 0.17 0.46 -0.75 4.63 4.37 2wvvA1 ASP 356 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.73 2wvvA1 ASP 356 HB3 -0.08 0.08 0.05 -0.04 2.70 2.70 2wvvA1 GLY 357 H 0.07 0.45 -0.57 -0.55 8.43 7.83 2wvvA1 GLY 357 HA2 0.01 0.07 0.17 -0.51 4.01 3.76 2wvvA1 GLY 357 HA3 0.19 0.09 0.47 -0.51 4.01 4.26 2wvvA1 ASP 358 H -0.06 -0.04 -0.31 -0.55 8.40 7.44 2wvvA1 ASP 358 HA 0.06 0.25 0.76 -0.75 4.63 4.95 2wvvA1 ASP 358 HB2 0.01 0.03 -0.11 -0.04 2.71 2.60 2wvvA1 ASP 358 HB3 -0.04 -0.05 -0.12 -0.04 2.70 2.45 2wvvA1 PHE 359 H 0.13 0.23 0.10 -0.55 8.34 8.24 2wvvA1 PHE 359 HA -0.17 0.02 0.90 -0.75 4.62 4.61 2wvvA1 PHE 359 HB2 -0.19 0.05 0.05 -0.04 3.15 3.02 2wvvA1 PHE 359 HB3 -0.12 0.01 -0.03 -0.04 3.06 2.88 2wvvA1 PHE 359 HD2 -0.30 -0.04 -0.07 -0.04 7.28 6.83 2wvvA1 PHE 359 HE2 -1.39 0.01 -0.09 -0.04 7.38 5.88 2wvvA1 PHE 359 HZ -1.50 0.03 -0.08 -0.04 7.32 5.72 2wvvA1 ARG 360 H 0.03 0.11 0.13 -0.55 8.46 8.18 2wvvA1 ARG 360 HA -0.02 0.18 0.49 -0.75 4.34 4.24 2wvvA1 ARG 360 HB2 -0.14 0.08 0.16 -0.04 1.90 1.96 2wvvA1 ARG 360 HB3 -0.01 0.07 0.15 -0.04 1.80 1.97 2wvvA1 ARG 360 HG2 -0.11 -0.07 0.08 -0.04 1.67 1.53 2wvvA1 ARG 360 HG3 -0.33 -0.23 -0.10 -0.04 1.67 0.97 2wvvA1 ARG 360 HD2 -0.41 0.09 0.06 -0.04 3.22 2.92 2wvvA1 ARG 360 HD3 -1.50 0.02 0.02 -0.04 3.22 1.71 2wvvA1 PRO 361 HA 0.00 0.13 0.36 -0.51 4.44 4.42 2wvvA1 PRO 361 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 2wvvA1 PRO 361 HB3 -0.00 0.09 0.10 -0.04 2.02 2.17 2wvvA1 PRO 361 HG2 -0.02 0.07 0.11 -0.04 2.03 2.16 2wvvA1 PRO 361 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2wvvA1 PRO 361 HD2 -0.06 0.09 0.24 -0.04 3.68 3.91 2wvvA1 PRO 361 HD3 -0.02 0.18 0.24 -0.04 3.65 4.00 2wvvA1 GLU 362 H -0.08 0.12 -0.14 -0.55 8.60 7.96 2wvvA1 GLU 362 HA 0.06 0.13 0.44 -0.75 4.29 4.15 2wvvA1 GLU 362 HB2 -0.12 -0.05 0.04 -0.04 2.09 1.92 2wvvA1 GLU 362 HB3 0.29 0.09 0.02 -0.04 1.99 2.34 2wvvA1 GLU 362 HG2 0.22 0.07 0.02 -0.04 2.34 2.61 2wvvA1 GLU 362 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 2wvvA1 GLU 363 H -0.00 0.10 -0.28 -0.55 8.60 7.86 2wvvA1 GLU 363 HA 0.18 0.12 0.52 -0.75 4.29 4.36 2wvvA1 GLU 363 HB2 0.18 0.03 0.08 -0.04 2.09 2.34 2wvvA1 GLU 363 HB3 0.50 0.05 -0.02 -0.04 1.99 2.48 2wvvA1 GLU 363 HG2 0.16 0.13 0.07 -0.04 2.34 2.66 2wvvA1 GLU 363 HG3 0.10 -0.07 0.01 -0.04 2.34 2.34 2wvvA1 LYS 364 H 0.04 0.38 -0.17 -0.55 8.42 8.12 2wvvA1 LYS 364 HA -0.07 0.07 0.48 -0.75 4.32 4.06 2wvvA1 LYS 364 HB2 0.00 0.05 0.10 -0.04 1.87 1.99 2wvvA1 LYS 364 HB3 -0.03 0.02 0.00 -0.04 1.79 1.75 2wvvA1 LYS 364 HG2 -0.10 -0.01 -0.02 -0.04 1.46 1.29 2wvvA1 LYS 364 HG3 0.02 0.05 -0.13 -0.04 1.46 1.37 2wvvA1 LYS 364 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2wvvA1 LYS 364 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2wvvA1 LYS 364 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2wvvA1 LYS 364 HE3 0.07 0.25 0.05 -0.04 2.99 3.32 2wvvA1 ALA 365 H 0.03 0.51 -0.15 -0.55 8.40 8.25 2wvvA1 ALA 365 HA 0.02 0.04 0.42 -0.75 4.34 4.07 2wvvA1 ALA 365 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 2wvvA1 MET 366 H 0.08 0.44 -0.18 -0.55 8.47 8.26 2wvvA1 MET 366 HA 0.04 -0.01 0.44 -0.75 4.52 4.23 2wvvA1 MET 366 HB2 0.05 0.04 0.12 -0.04 2.15 2.31 2wvvA1 MET 366 HB3 0.10 0.05 0.18 -0.04 2.03 2.32 2wvvA1 MET 366 HG2 -0.08 -0.00 -0.05 -0.04 2.63 2.46 2wvvA1 MET 366 HG3 0.04 0.04 -0.25 -0.04 2.56 2.35 2wvvA1 MET 366 HE3 -0.05 -0.01 -0.25 -0.04 2.10 1.75 2wvvA1 ALA 367 H 0.13 0.55 -0.12 -0.55 8.40 8.41 2wvvA1 ALA 367 HA 0.12 0.04 0.33 -0.75 4.34 4.07 2wvvA1 ALA 367 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 2wvvA1 THR 368 H 0.02 0.44 -0.23 -0.55 8.28 7.96 2wvvA1 THR 368 HA 0.01 0.08 0.34 -0.75 4.39 4.06 2wvvA1 THR 368 HB 0.02 0.06 0.16 -0.04 4.32 4.51 2wvvA1 THR 368 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2wvvA1 ALA 369 H 0.05 0.54 -0.10 -0.55 8.40 8.34 2wvvA1 ALA 369 HA 0.07 -0.00 0.41 -0.75 4.34 4.07 2wvvA1 ALA 369 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 2wvvA1 ILE 370 H 0.07 0.70 0.00 -0.55 8.25 8.46 2wvvA1 ILE 370 HA 0.11 -0.06 0.49 -0.75 4.18 3.96 2wvvA1 ILE 370 HB 0.08 0.13 0.17 -0.04 1.89 2.23 2wvvA1 ILE 370 HG12 -0.00 -0.07 0.02 -0.04 1.49 1.40 2wvvA1 ILE 370 HG13 0.03 0.01 0.09 -0.04 1.21 1.29 2wvvA1 ILE 370 HG23 0.08 0.05 -0.07 -0.04 0.93 0.95 2wvvA1 ILE 370 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 2wvvA1 GLY 371 H 0.08 0.45 -0.17 -0.55 8.43 8.23 2wvvA1 GLY 371 HA2 0.10 0.17 0.28 -0.51 4.01 4.04 2wvvA1 GLY 371 HA3 0.06 0.22 0.42 -0.51 4.01 4.19 2wvvA1 LYS 372 H 0.10 0.47 -0.14 -0.55 8.42 8.30 2wvvA1 LYS 372 HA 0.04 0.02 0.42 -0.75 4.32 4.06 2wvvA1 LYS 372 HB2 0.12 0.10 0.17 -0.04 1.87 2.22 2wvvA1 LYS 372 HB3 0.07 -0.07 0.03 -0.04 1.79 1.78 2wvvA1 LYS 372 HG2 0.03 -0.04 0.05 -0.04 1.46 1.45 2wvvA1 LYS 372 HG3 0.05 0.29 0.08 -0.04 1.46 1.84 2wvvA1 LYS 372 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 2wvvA1 LYS 372 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 2wvvA1 LYS 372 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 2wvvA1 LYS 372 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2wvvA1 TRP 373 H 0.32 0.43 -0.13 -0.55 7.97 8.04 2wvvA1 TRP 373 HA 0.12 0.02 0.53 -0.75 4.62 4.54 2wvvA1 TRP 373 HB2 0.08 0.00 0.13 -0.04 3.23 3.40 2wvvA1 TRP 373 HB3 0.08 0.10 0.14 -0.04 3.23 3.51 2wvvA1 TRP 373 HD1 0.12 -0.03 0.02 -0.04 7.22 7.29 2wvvA1 TRP 373 HE1 -0.34 0.41 0.02 -0.04 10.20 10.25 2wvvA1 TRP 373 HE3 0.05 0.11 -0.33 -0.04 7.59 7.38 2wvvA1 TRP 373 HZ2 -0.49 -0.04 -0.28 -0.04 7.44 6.60 2wvvA1 TRP 373 HZ3 -0.02 0.04 -0.21 -0.04 7.13 6.90 2wvvA1 TRP 373 HH2 -0.05 0.02 -0.19 -0.04 7.19 6.93 2wvvA1 MET 374 H 0.32 0.75 -0.01 -0.55 8.47 8.98 2wvvA1 MET 374 HA 0.15 -0.08 0.37 -0.75 4.52 4.20 2wvvA1 MET 374 HB2 0.17 0.20 0.10 -0.04 2.15 2.59 2wvvA1 MET 374 HB3 0.20 -0.03 0.05 -0.04 2.03 2.20 2wvvA1 MET 374 HG2 0.29 0.07 0.07 -0.04 2.63 3.02 2wvvA1 MET 374 HG3 0.16 0.10 0.01 -0.04 2.56 2.78 2wvvA1 MET 374 HE3 -0.46 0.01 0.05 -0.04 2.10 1.66 2wvvA1 ASN 375 H 0.04 0.54 -0.27 -0.55 8.53 8.30 2wvvA1 ASN 375 HA 0.00 0.05 0.48 -0.75 4.76 4.53 2wvvA1 ASN 375 HB2 0.00 0.12 0.14 -0.04 2.88 3.09 2wvvA1 ASN 375 HB3 -0.04 0.08 0.14 -0.04 2.79 2.92 2wvvA1 ASN 375 HD21 -0.06 -0.07 -0.03 -0.04 7.03 6.82 2wvvA1 ASN 375 HD22 -0.07 0.02 -0.08 -0.04 7.74 7.57 2wvvA1 ARG 376 H -0.24 0.32 -0.32 -0.55 8.46 7.67 2wvvA1 ARG 376 HA -0.36 0.08 0.55 -0.75 4.34 3.85 2wvvA1 ARG 376 HB2 -0.37 0.04 0.13 -0.04 1.90 1.66 2wvvA1 ARG 376 HB3 -0.88 0.09 0.20 -0.04 1.80 1.17 2wvvA1 ARG 376 HG2 -1.79 -0.05 -0.02 -0.04 1.67 -0.24 2wvvA1 ARG 376 HG3 -0.68 -0.03 0.10 -0.04 1.67 1.02 2wvvA1 ARG 376 HD2 -0.30 -0.07 0.02 -0.04 3.22 2.83 2wvvA1 ARG 376 HD3 -0.26 -0.00 0.03 -0.04 3.22 2.95 2wvvA1 TYR 377 H -0.50 0.58 0.06 -0.55 8.29 7.88 2wvvA1 TYR 377 HA -0.43 0.13 0.78 -0.75 4.56 4.29 2wvvA1 TYR 377 HB2 -2.33 0.13 -0.02 -0.04 3.06 0.80 2wvvA1 TYR 377 HB3 -1.00 -0.09 0.03 -0.04 2.98 1.88 2wvvA1 TYR 377 HD2 -1.35 0.02 0.03 -0.04 7.15 5.81 2wvvA1 TYR 377 HE2 -0.19 -0.09 0.07 -0.04 6.85 6.60 2wvvA1 GLY 378 H -0.18 0.52 -0.08 -0.55 8.43 8.15 2wvvA1 GLY 378 HA2 -0.22 -0.03 0.29 -0.51 4.01 3.54 2wvvA1 GLY 378 HA3 -0.03 0.26 0.40 -0.51 4.01 4.13 2wvvA1 LYS 379 H -0.13 0.14 -0.42 -0.55 8.42 7.46 2wvvA1 LYS 379 HA -0.02 0.12 0.45 -0.75 4.32 4.12 2wvvA1 LYS 379 HB2 -0.08 0.03 0.03 -0.04 1.87 1.81 2wvvA1 LYS 379 HB3 -0.23 -0.02 -0.08 -0.04 1.79 1.42 2wvvA1 LYS 379 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2wvvA1 LYS 379 HG3 0.03 0.03 0.05 -0.04 1.46 1.52 2wvvA1 LYS 379 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2wvvA1 LYS 379 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2wvvA1 LYS 379 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.04 2wvvA1 LYS 379 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 2wvvA1 ALA 380 H -0.32 0.51 -0.25 -0.55 8.40 7.79 2wvvA1 ALA 380 HA -0.82 0.09 0.49 -0.75 4.34 3.35 2wvvA1 ALA 380 HB3 -0.25 -0.01 -0.03 -0.04 1.41 1.07 2wvvA1 VAL 381 H -0.18 0.38 -0.45 -0.55 8.24 7.44 2wvvA1 VAL 381 HA -0.04 0.14 0.81 -0.75 4.13 4.29 2wvvA1 VAL 381 HB -0.44 0.02 0.14 -0.04 2.12 1.80 2wvvA1 VAL 381 HG13 -0.19 0.00 -0.16 -0.04 0.97 0.58 2wvvA1 VAL 381 HG23 0.11 -0.03 -0.25 -0.04 0.95 0.75 2wvvA1 TYR 382 H -0.33 0.42 0.21 -0.55 8.29 8.05 2wvvA1 TYR 382 HA 0.02 0.13 0.43 -0.75 4.56 4.38 2wvvA1 TYR 382 HB2 -0.00 -0.06 0.10 -0.04 3.06 3.05 2wvvA1 TYR 382 HB3 0.01 0.03 0.08 -0.04 2.98 3.06 2wvvA1 TYR 382 HD2 0.00 0.08 0.05 -0.04 7.15 7.24 2wvvA1 TYR 382 HE2 0.00 0.03 0.11 -0.04 6.85 6.95 2wvvA1 ALA 383 H 0.14 0.57 0.33 -0.55 8.40 8.90 2wvvA1 ALA 383 HA 0.08 -0.02 0.40 -0.75 4.34 4.05 2wvvA1 ALA 383 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 2wvvA1 CYS 384 H 0.07 0.37 -0.32 -0.55 8.50 8.08 2wvvA1 CYS 384 HA 0.11 0.23 0.90 -0.75 4.58 5.06 2wvvA1 CYS 384 HB2 0.06 0.15 -0.24 -0.04 2.97 2.90 2wvvA1 CYS 384 HB3 0.13 -0.17 -0.09 -0.04 2.97 2.81 2wvvA1 ASP 385 H 0.11 0.23 0.31 -0.55 8.40 8.51 2wvvA1 ASP 385 HA 0.10 0.19 0.80 -0.75 4.63 4.97 2wvvA1 ASP 385 HB2 0.09 0.03 -0.42 -0.04 2.71 2.36 2wvvA1 ASP 385 HB3 0.10 0.04 -0.05 -0.04 2.70 2.76 2wvvA1 TYR 386 H 0.25 0.11 0.16 -0.55 8.29 8.26 2wvvA1 TYR 386 HA 0.11 0.30 0.61 -0.75 4.56 4.82 2wvvA1 TYR 386 HB2 0.11 0.03 -0.01 -0.04 3.06 3.15 2wvvA1 TYR 386 HB3 0.08 0.00 0.13 -0.04 2.98 3.15 2wvvA1 TYR 386 HD2 0.08 0.28 0.13 -0.04 7.15 7.60 2wvvA1 TYR 386 HE2 0.06 0.04 0.04 -0.04 6.85 6.95 2wvvA1 ALA 387 H -0.16 0.20 0.24 -0.55 8.40 8.14 2wvvA1 ALA 387 HA -0.15 0.22 0.65 -0.75 4.34 4.30 2wvvA1 ALA 387 HB3 -0.25 -0.01 -0.10 -0.04 1.41 1.01 2wvvA1 GLY 388 H -1.67 0.10 -0.01 -0.55 8.43 6.31 2wvvA1 GLY 388 HA2 -0.63 0.01 0.27 -0.51 4.01 3.14 2wvvA1 GLY 388 HA3 -0.24 0.10 0.41 -0.51 4.01 3.77 2wvvA1 PHE 389 H -0.05 0.04 -0.16 -0.55 8.34 7.62 2wvvA1 PHE 389 HA -0.17 0.15 0.80 -0.75 4.62 4.64 2wvvA1 PHE 389 HB2 -0.87 -0.09 -0.02 -0.04 3.15 2.13 2wvvA1 PHE 389 HB3 -0.60 0.12 -0.06 -0.04 3.06 2.47 2wvvA1 PHE 389 HD2 -0.39 0.02 -0.30 -0.04 7.28 6.56 2wvvA1 PHE 389 HE2 -0.11 -0.00 -0.12 -0.04 7.38 7.10 2wvvA1 PHE 389 HZ -0.11 -0.04 -0.11 -0.04 7.32 7.02 2wvvA1 GLU 390 H 0.01 0.19 0.10 -0.55 8.60 8.35 2wvvA1 GLU 390 HA 0.09 0.01 0.48 -0.75 4.29 4.12 2wvvA1 GLU 390 HB2 0.02 -0.01 0.10 -0.04 2.09 2.17 2wvvA1 GLU 390 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 2wvvA1 GLU 390 HG2 0.03 0.20 -0.12 -0.04 2.34 2.41 2wvvA1 GLU 390 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 2wvvA1 LYS 391 H 0.08 0.10 0.22 -0.55 8.42 8.26 2wvvA1 LYS 391 HA 0.03 0.04 0.44 -0.75 4.32 4.08 2wvvA1 LYS 391 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 2wvvA1 LYS 391 HB3 -0.03 -0.10 0.08 -0.04 1.79 1.70 2wvvA1 LYS 391 HG2 -0.13 -0.13 -0.09 -0.04 1.46 1.07 2wvvA1 LYS 391 HG3 -0.22 0.02 -0.27 -0.04 1.46 0.95 2wvvA1 LYS 391 HD2 -0.31 0.04 0.23 -0.04 1.69 1.61 2wvvA1 LYS 391 HD3 -0.06 -0.01 0.11 -0.04 1.68 1.68 2wvvA1 LYS 391 HE2 -0.57 -0.01 0.01 -0.04 2.99 2.38 2wvvA1 LYS 391 HE3 -0.25 -0.14 0.00 -0.04 2.99 2.56 2wvvA1 GLN 392 H -0.52 0.22 0.25 -0.55 8.47 7.87 2wvvA1 GLN 392 HA -0.25 0.16 0.89 -0.75 4.36 4.40 2wvvA1 GLN 392 HB2 -1.54 -0.01 0.05 -0.04 2.15 0.61 2wvvA1 GLN 392 HB3 -0.49 -0.17 0.15 -0.04 2.02 1.47 2wvvA1 GLN 392 HG2 0.13 0.23 -0.14 -0.04 2.40 2.58 2wvvA1 GLN 392 HG3 0.35 0.25 0.06 -0.04 2.39 3.00 2wvvA1 GLN 392 HE21 0.08 -0.07 -0.07 -0.04 6.97 6.87 2wvvA1 GLN 392 HE22 0.16 0.13 -0.12 -0.04 7.69 7.83 2wvvA1 ASP 393 H -0.30 0.13 0.17 -0.55 8.40 7.85 2wvvA1 ASP 393 HA -0.29 0.14 0.24 -0.75 4.63 3.97 2wvvA1 ASP 393 HB2 -0.07 -0.02 0.13 -0.04 2.71 2.71 2wvvA1 ASP 393 HB3 -0.08 0.02 0.07 -0.04 2.70 2.68 2wvvA1 TRP 394 H -0.80 0.05 -0.18 -0.55 7.97 6.49 2wvvA1 TRP 394 HA -0.08 0.21 0.45 -0.75 4.62 4.44 2wvvA1 TRP 394 HB2 -0.13 -0.04 0.06 -0.04 3.23 3.08 2wvvA1 TRP 394 HB3 -0.07 0.01 0.13 -0.04 3.23 3.26 2wvvA1 TRP 394 HD1 -0.03 -0.12 0.11 -0.04 7.22 7.13 2wvvA1 TRP 394 HE1 -0.01 0.65 0.01 -0.04 10.20 10.82 2wvvA1 TRP 394 HE3 -0.21 -0.02 -0.64 -0.04 7.59 6.68 2wvvA1 TRP 394 HZ2 -0.34 0.07 -0.08 -0.04 7.44 7.05 2wvvA1 TRP 394 HZ3 -0.31 0.09 -0.27 -0.04 7.13 6.60 2wvvA1 TRP 394 HH2 -1.47 0.05 -0.20 -0.04 7.19 5.53 2wvvA1 GLY 395 H -0.77 0.38 -0.28 -0.55 8.43 7.22 2wvvA1 GLY 395 HA2 -0.42 -0.01 0.35 -0.51 4.01 3.41 2wvvA1 GLY 395 HA3 0.18 0.26 0.82 -0.51 4.01 4.76 2wvvA1 TYR 396 H 0.28 0.56 0.31 -0.55 8.29 8.89 2wvvA1 TYR 396 HA -0.18 0.14 0.97 -0.75 4.56 4.74 2wvvA1 TYR 396 HB2 0.15 -0.03 -0.04 -0.04 3.06 3.10 2wvvA1 TYR 396 HB3 0.07 0.17 -0.03 -0.04 2.98 3.15 2wvvA1 TYR 396 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 2wvvA1 TYR 396 HE2 -0.73 -0.03 -0.03 -0.04 6.85 6.02 2wvvA1 TYR 397 H 0.26 0.13 0.23 -0.55 8.29 8.36 2wvvA1 TYR 397 HA 0.22 0.38 1.11 -0.75 4.56 5.52 2wvvA1 TYR 397 HB2 0.03 -0.07 0.16 -0.04 3.06 3.15 2wvvA1 TYR 397 HB3 -0.11 0.06 0.05 -0.04 2.98 2.95 2wvvA1 TYR 397 HD2 -0.02 0.06 -0.07 -0.04 7.15 7.08 2wvvA1 TYR 397 HE2 0.16 0.12 -0.10 -0.04 6.85 6.99 2wvvA1 THR 398 H 0.27 0.43 0.34 -0.55 8.28 8.77 2wvvA1 THR 398 HA 0.17 0.27 0.60 -0.75 4.39 4.67 2wvvA1 THR 398 HB 0.16 0.02 0.05 -0.04 4.32 4.52 2wvvA1 THR 398 HG23 0.16 -0.00 -0.22 -0.04 1.22 1.12 2wvvA1 ARG 399 H 0.11 0.64 0.26 -0.55 8.46 8.91 2wvvA1 ARG 399 HA -0.02 0.25 1.12 -0.75 4.34 4.94 2wvvA1 ARG 399 HB2 -0.05 -0.12 -0.09 -0.04 1.90 1.60 2wvvA1 ARG 399 HB3 0.03 0.05 -0.11 -0.04 1.80 1.74 2wvvA1 ARG 399 HG2 0.02 0.19 -0.16 -0.04 1.67 1.67 2wvvA1 ARG 399 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2wvvA1 ARG 399 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 2wvvA1 ARG 399 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.07 2wvvA1 GLY 400 H -0.02 0.51 0.21 -0.55 8.43 8.59 2wvvA1 GLY 400 HA2 0.17 0.32 0.62 -0.51 4.01 4.61 2wvvA1 GLY 400 HA3 0.17 -0.09 0.35 -0.51 4.01 3.93 2wvvA1 LYS 401 H 0.09 0.21 0.18 -0.55 8.42 8.34 2wvvA1 LYS 401 HA 0.05 0.18 0.37 -0.75 4.32 4.17 2wvvA1 LYS 401 HB2 0.06 0.02 0.19 -0.04 1.87 2.09 2wvvA1 LYS 401 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 2wvvA1 LYS 401 HG2 0.05 -0.06 0.08 -0.04 1.46 1.49 2wvvA1 LYS 401 HG3 0.06 0.15 0.03 -0.04 1.46 1.66 2wvvA1 LYS 401 HD2 0.06 0.17 0.13 -0.04 1.69 2.00 2wvvA1 LYS 401 HD3 0.05 -0.08 0.06 -0.04 1.68 1.66 2wvvA1 LYS 401 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 2wvvA1 LYS 401 HE3 0.04 -0.08 0.02 -0.04 2.99 2.94 2wvvA1 ASN 402 H 0.03 -0.00 -0.36 -0.55 8.53 7.66 2wvvA1 ASN 402 HA 0.01 0.26 0.86 -0.75 4.76 5.14 2wvvA1 ASN 402 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 2wvvA1 ASN 402 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 2wvvA1 ASN 402 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 2wvvA1 ASN 402 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2wvvA1 ASP 403 H 0.00 0.44 -0.31 -0.55 8.40 7.99 2wvvA1 ASP 403 HA -0.02 0.14 0.24 -0.75 4.63 4.24 2wvvA1 ASP 403 HB2 -0.01 0.19 0.01 -0.04 2.71 2.86 2wvvA1 ASP 403 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.77 2wvvA1 GLU 404 H -0.07 -0.10 -0.39 -0.55 8.60 7.49 2wvvA1 GLU 404 HA -0.20 0.15 0.62 -0.75 4.29 4.11 2wvvA1 GLU 404 HB2 -0.39 -0.09 0.04 -0.04 2.09 1.60 2wvvA1 GLU 404 HB3 -0.63 0.05 -0.03 -0.04 1.99 1.34 2wvvA1 GLU 404 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 2wvvA1 GLU 404 HG3 -0.08 0.08 -0.05 -0.04 2.34 2.25 2wvvA1 VAL 405 H -0.26 0.43 0.29 -0.55 8.24 8.15 2wvvA1 VAL 405 HA -0.22 0.32 1.05 -0.75 4.13 4.52 2wvvA1 VAL 405 HB -0.22 -0.10 0.13 -0.04 2.12 1.89 2wvvA1 VAL 405 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.30 2wvvA1 VAL 405 HG23 -0.23 0.04 -0.10 -0.04 0.95 0.62 2wvvA1 TYR 406 H 0.03 0.80 0.34 -0.55 8.29 8.91 2wvvA1 TYR 406 HA 0.01 0.14 0.91 -0.75 4.56 4.86 2wvvA1 TYR 406 HB2 0.07 0.02 0.10 -0.04 3.06 3.20 2wvvA1 TYR 406 HB3 0.04 -0.02 -0.08 -0.04 2.98 2.88 2wvvA1 TYR 406 HD2 0.02 0.02 -0.21 -0.04 7.15 6.95 2wvvA1 TYR 406 HE2 0.02 -0.00 -0.13 -0.04 6.85 6.69 2wvvA1 MET 407 H 0.06 0.71 0.40 -0.55 8.47 9.09 2wvvA1 MET 407 HA 0.10 0.20 0.84 -0.75 4.52 4.91 2wvvA1 MET 407 HB2 -0.30 -0.13 0.22 -0.04 2.15 1.90 2wvvA1 MET 407 HB3 -0.95 -0.03 -0.07 -0.04 2.03 0.94 2wvvA1 MET 407 HG2 -0.16 0.02 -0.12 -0.04 2.63 2.34 2wvvA1 MET 407 HG3 -0.05 0.05 -0.14 -0.04 2.56 2.39 2wvvA1 MET 407 HE3 -1.07 0.00 -0.16 -0.04 2.10 0.83 2wvvA1 VAL 408 H 0.31 0.82 0.25 -0.55 8.24 9.07 2wvvA1 VAL 408 HA -0.06 0.26 0.93 -0.75 4.13 4.50 2wvvA1 VAL 408 HB 0.43 -0.08 0.12 -0.04 2.12 2.55 2wvvA1 VAL 408 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 2wvvA1 VAL 408 HG23 0.21 0.03 -0.21 -0.04 0.95 0.93 2wvvA1 VAL 409 H -0.48 0.72 0.30 -0.55 8.24 8.23 2wvvA1 VAL 409 HA 0.12 0.18 0.51 -0.75 4.13 4.18 2wvvA1 VAL 409 HB -1.50 -0.05 0.12 -0.04 2.12 0.65 2wvvA1 VAL 409 HG13 -0.15 0.00 -0.23 -0.04 0.97 0.55 2wvvA1 VAL 409 HG23 -0.60 0.01 -0.20 -0.04 0.95 0.12 2wvvA1 PHE 410 H 0.22 0.59 0.53 -0.55 8.34 9.13 2wvvA1 PHE 410 HA -0.02 0.10 0.91 -0.75 4.62 4.85 2wvvA1 PHE 410 HB2 -0.06 0.07 0.11 -0.04 3.15 3.22 2wvvA1 PHE 410 HB3 -0.02 -0.05 0.03 -0.04 3.06 2.97 2wvvA1 PHE 410 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 2wvvA1 PHE 410 HE2 -0.03 -0.00 -0.12 -0.04 7.38 7.18 2wvvA1 PHE 410 HZ -0.31 0.07 -0.27 -0.04 7.32 6.77 2wvvA1 ASN 411 H 0.12 0.55 0.19 -0.55 8.53 8.84 2wvvA1 ASN 411 HA 0.05 0.11 0.86 -0.75 4.76 5.02 2wvvA1 ASN 411 HB2 0.04 0.05 0.15 -0.04 2.88 3.08 2wvvA1 ASN 411 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 2wvvA1 ASN 411 HD21 -0.08 -0.06 -0.10 -0.04 7.03 6.76 2wvvA1 ASN 411 HD22 -0.08 0.38 0.01 -0.04 7.74 8.02 2wvvA1 GLN 412 H -0.00 0.17 0.02 -0.55 8.47 8.10 2wvvA1 GLN 412 HA 0.03 0.13 0.42 -0.75 4.36 4.19 2wvvA1 GLN 412 HB2 0.04 0.01 -0.03 -0.04 2.15 2.13 2wvvA1 GLN 412 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.94 2wvvA1 GLN 412 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.19 2wvvA1 GLN 412 HG3 -0.07 0.11 -0.28 -0.04 2.39 2.11 2wvvA1 GLN 412 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 2wvvA1 GLN 412 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2wvvA1 PRO 413 HA -0.02 0.06 0.51 -0.51 4.44 4.48 2wvvA1 PRO 413 HB2 0.06 -0.18 0.01 -0.04 2.28 2.12 2wvvA1 PRO 413 HB3 0.09 0.07 0.12 -0.04 2.02 2.25 2wvvA1 PRO 413 HG2 0.02 -0.11 -0.05 -0.04 2.03 1.85 2wvvA1 PRO 413 HG3 0.05 0.17 -0.13 -0.04 2.03 2.08 2wvvA1 PRO 413 HD2 0.03 0.07 0.16 -0.04 3.68 3.89 2wvvA1 PRO 413 HD3 0.09 0.30 0.25 -0.04 3.65 4.26 2wvvA1 TYR 414 H 0.04 0.18 0.20 -0.55 8.29 8.15 2wvvA1 TYR 414 HA 0.03 0.14 0.50 -0.75 4.56 4.47 2wvvA1 TYR 414 HB2 0.03 -0.03 0.12 -0.04 3.06 3.14 2wvvA1 TYR 414 HB3 0.02 0.03 0.07 -0.04 2.98 3.06 2wvvA1 TYR 414 HD2 0.02 -0.01 0.06 -0.04 7.15 7.18 2wvvA1 TYR 414 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 2wvvA1 SER 415 H 0.11 0.02 -0.24 -0.55 8.46 7.80 2wvvA1 SER 415 HA 0.08 0.11 0.33 -0.75 4.49 4.25 2wvvA1 SER 415 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 2wvvA1 SER 415 HB3 0.08 -0.02 0.08 -0.04 3.93 4.02 2wvvA1 GLU 416 H 0.04 0.41 -0.73 -0.55 8.60 7.77 2wvvA1 GLU 416 HA 0.01 0.07 0.22 -0.75 4.29 3.83 2wvvA1 GLU 416 HB2 0.03 0.14 -0.04 -0.04 2.09 2.18 2wvvA1 GLU 416 HB3 0.01 -0.05 0.19 -0.04 1.99 2.09 2wvvA1 GLU 416 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 2wvvA1 GLU 416 HG3 0.04 0.15 -0.16 -0.04 2.34 2.34 2wvvA1 ARG 417 H 0.04 0.04 -0.46 -0.55 8.46 7.53 2wvvA1 ARG 417 HA 0.01 0.23 0.73 -0.75 4.34 4.55 2wvvA1 ARG 417 HB2 0.05 -0.07 -0.11 -0.04 1.90 1.73 2wvvA1 ARG 417 HB3 0.05 -0.05 -0.21 -0.04 1.80 1.55 2wvvA1 ARG 417 HG2 0.03 -0.04 -0.18 -0.04 1.67 1.44 2wvvA1 ARG 417 HG3 0.02 0.13 -0.47 -0.04 1.67 1.31 2wvvA1 ARG 417 HD2 0.04 0.17 -0.07 -0.04 3.22 3.32 2wvvA1 ARG 417 HD3 0.04 -0.08 -0.10 -0.04 3.22 3.04 2wvvA1 LEU 418 H -0.05 0.94 0.17 -0.55 8.37 8.89 2wvvA1 LEU 418 HA 0.01 0.05 0.80 -0.75 4.35 4.46 2wvvA1 LEU 418 HB2 -0.38 0.03 0.08 -0.04 1.64 1.34 2wvvA1 LEU 418 HB3 -1.16 -0.00 -0.07 -0.04 1.64 0.36 2wvvA1 LEU 418 HG -0.15 -0.07 -0.28 -0.04 1.64 1.10 2wvvA1 LEU 418 HD13 -0.29 0.03 -0.20 -0.04 0.93 0.43 2wvvA1 LEU 418 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.47 2wvvA1 ILE 419 H 0.36 0.08 0.13 -0.55 8.25 8.28 2wvvA1 ILE 419 HA 0.19 0.20 0.49 -0.75 4.18 4.31 2wvvA1 ILE 419 HB 0.26 -0.08 0.14 -0.04 1.89 2.16 2wvvA1 ILE 419 HG12 0.12 0.03 -0.07 -0.04 1.49 1.53 2wvvA1 ILE 419 HG13 0.16 -0.02 -0.03 -0.04 1.21 1.28 2wvvA1 ILE 419 HG23 0.17 -0.00 -0.20 -0.04 0.93 0.86 2wvvA1 ILE 419 HD13 0.10 -0.01 -0.00 -0.04 0.88 0.92 2wvvA1 VAL 420 H 0.27 0.73 0.36 -0.55 8.24 9.04 2wvvA1 VAL 420 HA 0.57 0.17 0.83 -0.75 4.13 4.94 2wvvA1 VAL 420 HB 0.28 -0.06 0.06 -0.04 2.12 2.36 2wvvA1 VAL 420 HG13 0.42 0.00 -0.24 -0.04 0.97 1.11 2wvvA1 VAL 420 HG23 0.28 0.02 -0.23 -0.04 0.95 0.99 2wvvA1 LYS 421 H 0.33 0.24 0.06 -0.55 8.42 8.50 2wvvA1 LYS 421 HA 0.12 0.28 1.12 -0.75 4.32 5.10 2wvvA1 LYS 421 HB2 0.10 -0.09 0.04 -0.04 1.87 1.88 2wvvA1 LYS 421 HB3 0.10 -0.02 0.15 -0.04 1.79 1.97 2wvvA1 LYS 421 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.33 2wvvA1 LYS 421 HG3 -0.01 0.21 -0.06 -0.04 1.46 1.56 2wvvA1 LYS 421 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 2wvvA1 LYS 421 HD3 0.02 -0.12 -0.02 -0.04 1.68 1.52 2wvvA1 LYS 421 HE2 -0.02 0.12 0.05 -0.04 2.99 3.10 2wvvA1 LYS 421 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2wvvA1 THR 422 H 0.04 0.56 0.25 -0.55 8.28 8.58 2wvvA1 THR 422 HA -0.73 0.12 0.59 -0.75 4.39 3.61 2wvvA1 THR 422 HB -0.20 0.10 -0.01 -0.04 4.32 4.17 2wvvA1 THR 422 HG23 0.12 -0.04 -0.24 -0.04 1.22 1.02 2wvvA1 PRO 423 HA -0.17 0.04 0.60 -0.51 4.44 4.40 2wvvA1 PRO 423 HB2 -0.17 0.07 -0.01 -0.04 2.28 2.13 2wvvA1 PRO 423 HB3 -0.15 0.02 0.17 -0.04 2.02 2.02 2wvvA1 PRO 423 HG2 -0.35 0.08 0.03 -0.04 2.03 1.75 2wvvA1 PRO 423 HG3 -0.42 0.24 0.16 -0.04 2.03 1.98 2wvvA1 PRO 423 HD2 -0.83 0.05 0.14 -0.04 3.68 3.00 2wvvA1 PRO 423 HD3 -1.86 0.12 0.21 -0.04 3.65 2.08 2wvvA1 LYS 424 H -0.07 0.09 0.17 -0.55 8.42 8.06 2wvvA1 LYS 424 HA -0.04 -0.00 0.44 -0.75 4.32 3.97 2wvvA1 GLY 425 H -0.02 0.08 0.19 -0.55 8.43 8.14 2wvvA1 GLY 425 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.80 2wvvA1 GLY 425 HA3 -0.01 0.11 0.46 -0.51 4.01 4.05 2wvvA1 ILE 426 H -0.04 0.42 -0.17 -0.55 8.25 7.91 2wvvA1 ILE 426 HA -0.00 0.32 1.00 -0.75 4.18 4.75 2wvvA1 ILE 426 HB -0.15 0.07 0.02 -0.04 1.89 1.79 2wvvA1 ILE 426 HG12 -0.08 0.11 -0.33 -0.04 1.49 1.15 2wvvA1 ILE 426 HG13 -0.10 0.01 -0.09 -0.04 1.21 0.98 2wvvA1 ILE 426 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 2wvvA1 ILE 426 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 2wvvA1 THR 427 H 0.02 0.58 0.36 -0.55 8.28 8.69 2wvvA1 THR 427 HA 0.15 0.16 0.92 -0.75 4.39 4.87 2wvvA1 THR 427 HB 0.10 0.03 -0.02 -0.04 4.32 4.39 2wvvA1 THR 427 HG23 0.09 -0.00 -0.19 -0.04 1.22 1.07 2wvvA1 VAL 428 H -0.40 0.16 0.07 -0.55 8.24 7.51 2wvvA1 VAL 428 HA -0.14 0.20 0.94 -0.75 4.13 4.37 2wvvA1 VAL 428 HB -1.17 -0.05 0.06 -0.04 2.12 0.92 2wvvA1 VAL 428 HG13 -0.19 0.01 -0.23 -0.04 0.97 0.51 2wvvA1 VAL 428 HG23 -0.26 0.01 -0.15 -0.04 0.95 0.51 2wvvA1 GLU 429 H -0.07 0.68 0.34 -0.55 8.60 9.00 2wvvA1 GLU 429 HA -0.03 0.07 0.52 -0.75 4.29 4.10 2wvvA1 GLU 429 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 2wvvA1 GLU 429 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 2wvvA1 GLU 429 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 2wvvA1 GLU 429 HG3 -0.01 0.02 -0.20 -0.04 2.34 2.11 2wvvA1 LYS 430 H -0.06 0.36 0.26 -0.55 8.42 8.43 2wvvA1 LYS 430 HA -0.03 0.14 0.74 -0.75 4.32 4.42 2wvvA1 LYS 430 HB2 -0.02 0.05 -0.23 -0.04 1.87 1.62 2wvvA1 LYS 430 HB3 -0.03 -0.08 -0.01 -0.04 1.79 1.63 2wvvA1 LYS 430 HG2 -0.02 0.03 -0.17 -0.04 1.46 1.26 2wvvA1 LYS 430 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 2wvvA1 LYS 430 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 2wvvA1 LYS 430 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2wvvA1 LYS 430 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2wvvA1 LYS 430 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.81 2wvvA1 ALA 431 H -0.03 0.29 0.24 -0.55 8.40 8.35 2wvvA1 ALA 431 HA -0.04 0.31 0.72 -0.75 4.34 4.57 2wvvA1 ALA 431 HB3 -0.04 0.04 -0.06 -0.04 1.41 1.30 2wvvA1 THR 432 H -0.02 0.49 0.21 -0.55 8.28 8.42 2wvvA1 THR 432 HA -0.01 0.27 0.86 -0.75 4.39 4.76 2wvvA1 THR 432 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 2wvvA1 THR 432 HG23 0.00 0.06 -0.27 -0.04 1.22 0.96 2wvvA1 LEU 433 H -0.01 0.57 0.14 -0.55 8.37 8.52 2wvvA1 LEU 433 HA 0.04 0.16 0.82 -0.75 4.35 4.62 2wvvA1 LEU 433 HB2 -0.02 0.07 0.13 -0.04 1.64 1.77 2wvvA1 LEU 433 HB3 -0.02 -0.21 0.20 -0.04 1.64 1.58 2wvvA1 LEU 433 HG 0.02 -0.17 -0.02 -0.04 1.64 1.43 2wvvA1 LEU 433 HD13 0.01 0.07 0.08 -0.04 0.93 1.05 2wvvA1 LEU 433 HD23 -0.07 0.00 0.04 -0.04 0.89 0.82 2wvvA1 LEU 434 H 0.08 0.59 0.38 -0.55 8.37 8.88 2wvvA1 LEU 434 HA 0.04 0.06 0.21 -0.75 4.35 3.91 2wvvA1 LEU 434 HB2 0.10 -0.02 0.05 -0.04 1.64 1.73 2wvvA1 LEU 434 HB3 0.09 -0.03 0.18 -0.04 1.64 1.84 2wvvA1 LEU 434 HG -0.04 0.08 -0.13 -0.04 1.64 1.51 2wvvA1 LEU 434 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 2wvvA1 LEU 434 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 2wvvA1 THR 435 H 0.02 0.04 -0.07 -0.55 8.28 7.72 2wvvA1 THR 435 HA -0.11 0.19 0.34 -0.75 4.39 4.05 2wvvA1 THR 435 HB -0.11 0.04 0.05 -0.04 4.32 4.25 2wvvA1 THR 435 HG23 -0.24 0.02 0.07 -0.04 1.22 1.03 2wvvA1 THR 436 H -0.02 0.03 -0.16 -0.55 8.28 7.58 2wvvA1 THR 436 HA -0.04 0.31 0.93 -0.75 4.39 4.85 2wvvA1 THR 436 HB -0.03 0.02 0.10 -0.04 4.32 4.37 2wvvA1 THR 436 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 2wvvA1 GLY 437 H -0.01 0.54 -0.02 -0.55 8.43 8.40 2wvvA1 GLY 437 HA2 -0.01 0.06 0.25 -0.51 4.01 3.81 2wvvA1 GLY 437 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 2wvvA1 GLU 438 H -0.02 -0.04 -0.28 -0.55 8.60 7.71 2wvvA1 GLU 438 HA -0.02 0.08 0.49 -0.75 4.29 4.09 2wvvA1 GLU 438 HB2 -0.02 0.05 0.11 -0.04 2.09 2.18 2wvvA1 GLU 438 HB3 -0.02 0.03 0.07 -0.04 1.99 2.02 2wvvA1 GLU 438 HG2 -0.03 -0.15 0.10 -0.04 2.34 2.23 2wvvA1 GLU 438 HG3 -0.03 0.00 -0.14 -0.04 2.34 2.13 2wvvA1 ASP 439 H -0.01 0.11 0.23 -0.55 8.40 8.18 2wvvA1 ASP 439 HA -0.01 0.22 0.76 -0.75 4.63 4.85 2wvvA1 ASP 439 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 2wvvA1 ASP 439 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.73 2wvvA1 ILE 440 H -0.02 0.68 0.29 -0.55 8.25 8.65 2wvvA1 ILE 440 HA -0.02 0.10 0.77 -0.75 4.18 4.27 2wvvA1 ILE 440 HB -0.03 -0.07 -0.23 -0.04 1.89 1.52 2wvvA1 ILE 440 HG12 -0.02 0.01 -0.40 -0.04 1.49 1.04 2wvvA1 ILE 440 HG13 -0.02 -0.04 -0.31 -0.04 1.21 0.80 2wvvA1 ILE 440 HG23 -0.03 0.03 -0.25 -0.04 0.93 0.64 2wvvA1 ILE 440 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.64 2wvvA1 THR 441 H -0.01 0.13 0.11 -0.55 8.28 7.96 2wvvA1 THR 441 HA 0.00 0.05 0.36 -0.75 4.39 4.05 2wvvA1 THR 441 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 2wvvA1 THR 441 HG23 0.02 0.01 -0.12 -0.04 1.22 1.08 2wvvA1 VAL 442 H 0.02 0.20 0.24 -0.55 8.24 8.14 2wvvA1 VAL 442 HA 0.04 0.26 0.92 -0.75 4.13 4.60 2wvvA1 VAL 442 HB 0.01 0.01 0.06 -0.04 2.12 2.16 2wvvA1 VAL 442 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2wvvA1 VAL 442 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.69 2wvvA1 VAL 443 H 0.11 0.65 0.23 -0.55 8.24 8.69 2wvvA1 VAL 443 HA 0.08 0.16 0.93 -0.75 4.13 4.54 2wvvA1 VAL 443 HB 0.06 -0.05 0.10 -0.04 2.12 2.19 2wvvA1 VAL 443 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2wvvA1 VAL 443 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 2wvvA1 GLU 444 H 0.08 0.17 0.14 -0.55 8.60 8.44 2wvvA1 GLU 444 HA -0.28 0.14 0.90 -0.75 4.29 4.29 2wvvA1 GLU 444 HB2 -0.04 0.00 0.11 -0.04 2.09 2.13 2wvvA1 GLU 444 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.03 2wvvA1 GLU 444 HG2 -0.21 -0.00 -0.17 -0.04 2.34 1.91 2wvvA1 GLU 444 HG3 -0.65 0.07 0.13 -0.04 2.34 1.85 2wvvA1 THR 445 H -0.16 0.59 0.37 -0.55 8.28 8.53 2wvvA1 THR 445 HA -0.03 0.18 0.80 -0.75 4.39 4.59 2wvvA1 THR 445 HB -0.01 -0.02 -0.06 -0.04 4.32 4.20 2wvvA1 THR 445 HG23 0.02 0.00 -0.16 -0.04 1.22 1.04 2wvvA1 THR 446 H -0.13 0.34 0.20 -0.55 8.28 8.14 2wvvA1 THR 446 HA -0.06 0.12 0.35 -0.75 4.39 4.04 2wvvA1 THR 446 HB -0.03 0.15 -0.05 -0.04 4.32 4.36 2wvvA1 THR 446 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 2wvvA1 ARG 447 H -0.05 0.14 0.12 -0.55 8.46 8.11 2wvvA1 ARG 447 HA -0.07 0.01 0.45 -0.75 4.34 3.97 2wvvA1 ARG 447 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.97 2wvvA1 ARG 447 HB3 -0.03 0.02 0.16 -0.04 1.80 1.90 2wvvA1 ARG 447 HG2 -0.03 0.06 -0.13 -0.04 1.67 1.52 2wvvA1 ARG 447 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 2wvvA1 ARG 447 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 2wvvA1 ARG 447 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 2wvvA1 ASN 448 H -0.10 0.11 0.28 -0.55 8.53 8.27 2wvvA1 ASN 448 HA -0.03 0.05 0.39 -0.75 4.76 4.41 2wvvA1 ASN 448 HB2 -0.03 0.05 -0.26 -0.04 2.88 2.59 2wvvA1 ASN 448 HB3 -0.03 0.14 0.29 -0.04 2.79 3.15 2wvvA1 ASN 448 HD21 -0.02 -0.22 0.02 -0.04 7.03 6.77 2wvvA1 ASN 448 HD22 -0.02 0.08 -0.05 -0.04 7.74 7.70 2wvvA1 GLU 449 H -0.29 0.40 -0.09 -0.55 8.60 8.08 2wvvA1 GLU 449 HA 0.06 0.36 1.11 -0.75 4.29 5.07 2wvvA1 GLU 449 HB2 -0.01 0.13 -0.25 -0.04 2.09 1.92 2wvvA1 GLU 449 HB3 -0.06 -0.17 -0.14 -0.04 1.99 1.58 2wvvA1 GLU 449 HG2 0.04 -0.06 -0.27 -0.04 2.34 2.01 2wvvA1 GLU 449 HG3 0.09 0.06 -0.09 -0.04 2.34 2.36 2wvvA1 TYR 450 H 0.24 0.67 0.37 -0.55 8.29 9.03 2wvvA1 TYR 450 HA 0.04 0.16 1.19 -0.75 4.56 5.20 2wvvA1 TYR 450 HB2 0.09 -0.00 0.01 -0.04 3.06 3.11 2wvvA1 TYR 450 HB3 0.05 0.05 -0.13 -0.04 2.98 2.90 2wvvA1 TYR 450 HD2 0.05 0.10 -0.26 -0.04 7.15 7.00 2wvvA1 TYR 450 HE2 0.02 0.08 -0.06 -0.04 6.85 6.84 2wvvA1 ASN 451 H 0.13 0.64 0.30 -0.55 8.53 9.05 2wvvA1 ASN 451 HA 0.10 0.16 0.77 -0.75 4.76 5.04 2wvvA1 ASN 451 HB2 0.06 -0.01 0.10 -0.04 2.88 3.00 2wvvA1 ASN 451 HB3 0.05 0.02 -0.17 -0.04 2.79 2.65 2wvvA1 ASN 451 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.92 2wvvA1 ASN 451 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 2wvvA1 VAL 452 H 0.03 0.70 0.15 -0.55 8.24 8.57 2wvvA1 VAL 452 HA 0.00 0.21 0.90 -0.75 4.13 4.49 2wvvA1 VAL 452 HB -0.14 0.01 0.10 -0.04 2.12 2.04 2wvvA1 VAL 452 HG13 -0.10 0.05 -0.18 -0.04 0.97 0.69 2wvvA1 VAL 452 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.74 2wvvA1 SER 453 H -0.01 0.64 0.18 -0.55 8.46 8.73 2wvvA1 SER 453 HA -0.01 0.12 0.54 -0.75 4.49 4.39 2wvvA1 SER 453 HB2 -0.01 -0.17 0.12 -0.04 3.95 3.85 2wvvA1 SER 453 HB3 -0.01 0.16 0.10 -0.04 3.93 4.13 2wvvA1 VAL 454 H -0.02 0.41 0.14 -0.55 8.24 8.22 2wvvA1 VAL 454 HA 0.01 0.07 0.58 -0.75 4.13 4.03 2wvvA1 VAL 454 HB -0.02 0.02 0.02 -0.04 2.12 2.10 2wvvA1 VAL 454 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 2wvvA1 VAL 454 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.90 2wvvA1 PRO 455 HA -0.07 0.01 0.37 -0.51 4.44 4.24 2wvvA1 PRO 455 HB2 -0.22 0.22 -0.10 -0.04 2.28 2.14 2wvvA1 PRO 455 HB3 -0.15 -0.05 0.08 -0.04 2.02 1.85 2wvvA1 PRO 455 HG2 -0.67 0.04 0.05 -0.04 2.03 1.40 2wvvA1 PRO 455 HG3 -0.16 0.01 0.02 -0.04 2.03 1.87 2wvvA1 PRO 455 HD2 -0.27 0.07 0.09 -0.04 3.68 3.54 2wvvA1 PRO 455 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 2wvvA1 LYS 456 H -0.05 0.08 0.12 -0.55 8.42 8.01 2wvvA1 LYS 456 HA -0.04 0.11 0.41 -0.75 4.32 4.05 2wvvA1 LYS 456 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 2wvvA1 LYS 456 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.75 2wvvA1 LYS 456 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 2wvvA1 LYS 456 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 2wvvA1 LYS 456 HD2 -0.02 0.00 0.02 -0.04 1.69 1.66 2wvvA1 LYS 456 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2wvvA1 LYS 456 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2wvvA1 LYS 456 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2wvvA1 LYS 457 H -0.07 0.05 -0.21 -0.55 8.42 7.63 2wvvA1 LYS 457 HA -0.05 0.16 0.85 -0.75 4.32 4.53 2wvvA1 LYS 457 HB2 -0.06 -0.06 0.03 -0.04 1.87 1.73 2wvvA1 LYS 457 HB3 -0.05 0.10 -0.12 -0.04 1.79 1.68 2wvvA1 LYS 457 HG2 -0.03 0.05 -0.04 -0.04 1.46 1.40 2wvvA1 LYS 457 HG3 -0.03 -0.07 -0.19 -0.04 1.46 1.12 2wvvA1 LYS 457 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 2wvvA1 LYS 457 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 2wvvA1 LYS 457 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2wvvA1 LYS 457 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 2wvvA1 ASN 458 H -0.06 0.13 0.04 -0.55 8.53 8.10 2wvvA1 ASN 458 HA -0.15 0.11 0.36 -0.75 4.76 4.33 2wvvA1 ASN 458 HB2 -0.04 0.05 0.09 -0.04 2.88 2.94 2wvvA1 ASN 458 HB3 -0.03 -0.01 0.11 -0.04 2.79 2.82 2wvvA1 ASN 458 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2wvvA1 ASN 458 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.69 2wvvA1 PRO 459 HA -0.09 0.09 0.36 -0.51 4.44 4.30 2wvvA1 PRO 459 HB2 -0.07 0.11 0.02 -0.04 2.28 2.30 2wvvA1 PRO 459 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 2wvvA1 PRO 459 HG2 -1.65 -0.01 0.07 -0.04 2.03 0.40 2wvvA1 PRO 459 HG3 -0.45 0.03 0.10 -0.04 2.03 1.67 2wvvA1 PRO 459 HD2 -0.47 0.05 0.18 -0.04 3.68 3.39 2wvvA1 PRO 459 HD3 -0.45 0.19 0.23 -0.04 3.65 3.59 2wvvA1 GLY 460 H -0.02 0.02 -0.41 -0.55 8.43 7.48 2wvvA1 GLY 460 HA2 0.03 -0.04 0.20 -0.51 4.01 3.68 2wvvA1 GLY 460 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2wvvA1 GLU 461 H 0.10 0.23 -0.32 -0.55 8.60 8.07 2wvvA1 GLU 461 HA 0.09 0.06 0.49 -0.75 4.29 4.18 2wvvA1 GLU 461 HB2 0.24 -0.01 0.08 -0.04 2.09 2.35 2wvvA1 GLU 461 HB3 0.15 0.07 -0.22 -0.04 1.99 1.95 2wvvA1 GLU 461 HG2 0.17 -0.01 -0.26 -0.04 2.34 2.20 2wvvA1 GLU 461 HG3 0.24 0.23 -0.41 -0.04 2.34 2.36 2wvvA1 PRO 462 HA -0.25 0.33 0.67 -0.51 4.44 4.67 2wvvA1 PRO 462 HB2 -0.30 -0.01 0.01 -0.04 2.28 1.94 2wvvA1 PRO 462 HB3 -1.43 0.05 0.02 -0.04 2.02 0.62 2wvvA1 PRO 462 HG2 -0.22 -0.03 0.08 -0.04 2.03 1.82 2wvvA1 PRO 462 HG3 -0.13 0.06 0.12 -0.04 2.03 2.04 2wvvA1 PRO 462 HD2 0.09 0.10 0.18 -0.04 3.68 4.00 2wvvA1 PRO 462 HD3 0.03 0.07 0.19 -0.04 3.65 3.90 2wvvA1 TYR 463 H -0.51 0.30 0.36 -0.55 8.29 7.89 2wvvA1 TYR 463 HA -1.00 0.21 0.90 -0.75 4.56 3.92 2wvvA1 TYR 463 HB2 -0.06 -0.10 0.13 -0.04 3.06 2.98 2wvvA1 TYR 463 HB3 -0.10 0.13 -0.15 -0.04 2.98 2.82 2wvvA1 TYR 463 HD2 -0.08 0.14 -0.11 -0.04 7.15 7.05 2wvvA1 TYR 463 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 2wvvA1 VAL 464 H 0.11 0.14 0.23 -0.55 8.24 8.18 2wvvA1 VAL 464 HA -0.09 0.51 1.27 -0.75 4.13 5.07 2wvvA1 VAL 464 HB 0.12 -0.09 0.14 -0.04 2.12 2.25 2wvvA1 VAL 464 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 2wvvA1 VAL 464 HG23 -0.16 0.02 -0.17 -0.04 0.95 0.60 2wvvA1 ILE 465 H -0.05 0.65 0.39 -0.55 8.25 8.69 2wvvA1 ILE 465 HA 0.05 0.12 0.99 -0.75 4.18 4.59 2wvvA1 ILE 465 HB -0.13 -0.00 0.13 -0.04 1.89 1.84 2wvvA1 ILE 465 HG12 0.05 -0.04 -0.08 -0.04 1.49 1.38 2wvvA1 ILE 465 HG13 0.18 -0.07 -0.25 -0.04 1.21 1.03 2wvvA1 ILE 465 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 2wvvA1 ILE 465 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2wvvA1 GLN 466 H 0.05 0.74 0.32 -0.55 8.47 9.03 2wvvA1 GLN 466 HA 0.01 0.19 0.90 -0.75 4.36 4.71 2wvvA1 GLN 466 HB2 0.19 -0.03 -0.00 -0.04 2.15 2.27 2wvvA1 GLN 466 HB3 0.04 -0.03 0.09 -0.04 2.02 2.07 2wvvA1 GLN 466 HG2 -0.11 0.04 -0.34 -0.04 2.40 1.96 2wvvA1 GLN 466 HG3 -0.34 0.02 -0.08 -0.04 2.39 1.94 2wvvA1 GLN 466 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2wvvA1 GLN 466 HE22 -0.09 0.03 -0.10 -0.04 7.69 7.49 2wvvA1 LEU 467 H -0.13 0.88 0.43 -0.55 8.37 9.00 2wvvA1 LEU 467 HA -0.06 0.22 1.00 -0.75 4.35 4.75 2wvvA1 LEU 467 HB2 -0.10 -0.01 0.13 -0.04 1.64 1.61 2wvvA1 LEU 467 HB3 -0.06 0.00 0.00 -0.04 1.64 1.54 2wvvA1 LEU 467 HG -0.04 0.07 -0.05 -0.04 1.64 1.57 2wvvA1 LEU 467 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 2wvvA1 LEU 467 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.63 2wvvA1 LYS 468 H -0.06 0.43 0.25 -0.55 8.42 8.49 2wvvA1 LYS 468 HA -0.06 0.18 0.84 -0.75 4.32 4.52 2wvvA1 LYS 468 HB2 -0.04 0.03 0.06 -0.04 1.87 1.87 2wvvA1 LYS 468 HB3 -0.04 -0.14 0.18 -0.04 1.79 1.76 2wvvA1 LYS 468 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.24 2wvvA1 LYS 468 HG3 -0.03 0.07 0.04 -0.04 1.46 1.50 2wvvA1 LYS 468 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2wvvA1 LYS 468 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.49 2wvvA1 LYS 468 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2wvvA1 LYS 468 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 2wvvA1 VAL 469 H -0.04 0.30 0.15 -0.55 8.24 8.10 2wvvA1 VAL 469 HA -0.02 0.16 1.26 -0.75 4.13 4.77 2wvvA1 VAL 469 HB 0.06 0.03 0.08 -0.04 2.12 2.26 2wvvA1 VAL 469 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 2wvvA1 VAL 469 HG23 0.04 0.03 -0.07 -0.04 0.95 0.90 2wvvA1 ARG 470 H 0.01 0.50 0.33 -0.55 8.46 8.74 2wvvA1 ARG 470 HA 0.00 0.18 0.94 -0.75 4.34 4.71 2wvvA1 ARG 470 HB2 -0.00 0.01 -0.15 -0.04 1.90 1.72 2wvvA1 ARG 470 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 2wvvA1 ARG 470 HG2 0.01 0.01 -0.33 -0.04 1.67 1.32 2wvvA1 ARG 470 HG3 0.01 0.04 0.04 -0.04 1.67 1.71 2wvvA1 ARG 470 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 2wvvA1 ARG 470 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 2wvvA1 ALA 471 H 0.01 0.18 0.16 -0.55 8.40 8.20 2wvvA1 ALA 471 HA 0.00 0.28 0.92 -0.75 4.34 4.79 2wvvA1 ALA 471 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2wvvA1 ALA 472 H 0.00 0.71 0.26 -0.55 8.40 8.83 2wvvA1 ALA 472 HA 0.01 0.06 0.22 -0.75 4.34 3.88 2wvvA1 ALA 472 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47