============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 6 1.040 6.205 -23.980 54.069 -99.200 -91.000 TRP6 6 1.020 7.581 -22.431 55.227 -99.200 -91.000 PHE 38 1.000 7.524 -16.220 58.087 -99.200 -91.000 TYR 45 0.840 18.240 4.596 60.781 -99.200 -91.000 HIS 60 0.900 16.089 8.370 44.940 -99.200 -91.000 HIS 72 0.900 16.415 -6.679 64.924 -99.200 -91.000 TYR 79 0.840 20.135 -17.860 64.440 -99.200 -91.000 PHE 83 1.000 24.277 -24.939 58.875 -99.200 -91.000 PHE 86 1.000 20.675 -17.044 50.523 -99.200 -91.000 PHE 90 1.000 17.833 -6.511 44.179 -99.200 -91.000 TRP 91 1.040 10.218 -5.291 40.309 -99.200 -91.000 TRP6 91 1.020 10.257 -5.383 37.940 -99.200 -91.000 HIS 101 0.900 29.750 10.885 38.045 -99.200 -91.000 TYR 105 0.840 33.160 9.167 41.814 -99.200 -91.000 TYR 110 0.840 27.892 2.049 44.691 -99.200 -91.000 HIS 119 0.900 36.736 -2.393 60.618 -99.200 -91.000 TRP 127 1.040 22.389 -12.126 51.800 -99.200 -91.000 TRP6 127 1.020 21.353 -10.183 51.053 -99.200 -91.000 TRP 138 1.040 24.583 -13.650 45.426 -99.200 -91.000 TRP6 138 1.020 23.161 -12.523 46.915 -99.200 -91.000 PHE 152 1.000 24.783 -8.321 33.715 -99.200 -91.000 PHE 159 1.000 16.871 2.776 23.243 -99.200 -91.000 TYR 162 0.840 19.442 -6.729 31.122 -99.200 -91.000 TRP 167 1.040 11.490 1.408 38.090 -99.200 -91.000 TRP6 167 1.020 12.075 1.156 40.356 -99.200 -91.000 PHE 169 1.000 11.823 -9.772 39.910 -99.200 -91.000 TYR 183 0.840 17.397 -17.211 37.188 -99.200 -91.000 TYR 219 0.840 19.881 9.369 41.089 -99.200 -91.000 PHE 225 1.000 15.670 -7.295 49.904 -99.200 -91.000 PHE 228 1.000 10.474 -15.591 46.630 -99.200 -91.000 TYR 241 0.840 10.419 -10.109 34.295 -99.200 -91.000 TYR 244 0.840 6.926 -8.527 41.868 -99.200 -91.000 PHE 249 1.000 -1.780 2.354 37.854 -99.200 -91.000 PHE 253 1.000 13.878 3.868 27.188 -99.200 -91.000 TRP 254 1.040 13.210 6.997 32.112 -99.200 -91.000 TRP6 254 1.020 15.252 6.640 31.021 -99.200 -91.000 TYR 260 0.840 -3.674 11.663 31.037 -99.200 -91.000 TYR 264 0.840 5.751 10.809 28.992 -99.200 -91.000 TYR 265 0.840 12.304 14.367 23.694 -99.200 -91.000 TYR 284 0.840 5.641 13.525 5.489 -99.200 -91.000 TYR 286 0.840 10.573 13.259 8.496 -99.200 -91.000 TYR 293 0.840 29.148 9.502 24.442 -99.200 -91.000 TYR 301 0.840 27.054 -0.097 21.210 -99.200 -91.000 TYR 302 0.840 24.778 7.025 25.806 -99.200 -91.000 TYR 306 0.840 16.780 12.961 27.457 -99.200 -91.000 PHE 311 1.000 4.932 12.979 19.638 -99.200 -91.000 TYR 316 0.840 -12.120 13.384 22.970 -99.200 -91.000 PHE 325 1.000 0.037 8.367 39.050 -99.200 -91.000 PHE 331 1.000 -11.800 5.739 24.901 -99.200 -91.000 TYR 335 0.840 -3.238 18.872 22.359 -99.200 -91.000 TYR 338 0.840 8.550 22.339 15.922 -99.200 -91.000 HIS 343 0.900 1.422 23.396 16.875 -99.200 -91.000 TYR 347 0.840 -7.089 10.094 7.866 -99.200 -91.000 PHE 354 1.000 1.844 6.011 2.936 -99.200 -91.000 TYR 365 0.840 -5.883 18.898 7.706 -99.200 -91.000 TYR 373 0.840 -12.926 11.786 11.782 -99.200 -91.000 TYR 387 0.840 9.643 -1.408 32.067 -99.200 -91.000 TYR 394 0.840 -11.505 4.372 19.509 -99.200 -91.000 HIS 407 0.900 2.430 1.193 4.707 -99.200 -91.000 TRP 425 1.040 -1.025 -4.871 8.047 -99.200 -91.000 TRP6 425 1.020 0.944 -5.117 9.309 -99.200 -91.000 TYR 426 0.840 0.739 -1.348 12.824 -99.200 -91.000 PHE 427 1.000 -6.456 -3.025 16.646 -99.200 -91.000 HIS 429 0.900 0.186 -8.987 10.540 -99.200 -91.000 TRP 439 1.040 4.432 4.209 18.482 -99.200 -91.000 TRP6 439 1.020 5.995 5.251 17.095 -99.200 -91.000 TYR 440 0.840 11.371 1.240 23.770 -99.200 -91.000 PHE 441 1.000 3.934 7.461 24.724 -99.200 -91.000 TRP 448 1.040 20.290 8.610 28.586 -99.200 -91.000 TRP6 448 1.020 20.590 6.317 28.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fv3A1 LYS 865 HA 0.03 -0.09 0.19 -0.75 4.32 3.70 1fv3A1 LYS 865 HB2 0.02 0.01 -0.03 -0.04 1.87 1.82 1fv3A1 LYS 865 HB3 0.04 0.08 -0.06 -0.04 1.79 1.81 1fv3A1 LYS 865 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 1fv3A1 LYS 865 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1fv3A1 LYS 865 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1fv3A1 LYS 865 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1fv3A1 LYS 865 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1fv3A1 LYS 865 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 1fv3A1 ASN 866 H 0.02 0.20 0.07 -0.55 8.53 8.28 1fv3A1 ASN 866 HA 0.02 0.08 0.51 -0.75 4.76 4.61 1fv3A1 ASN 866 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 1fv3A1 ASN 866 HB3 0.02 0.04 -0.03 -0.04 2.79 2.77 1fv3A1 ASN 866 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1fv3A1 ASN 866 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 1fv3A1 LEU 867 H 0.04 -0.03 -0.26 -0.55 8.37 7.58 1fv3A1 LEU 867 HA 0.05 0.30 0.96 -0.75 4.35 4.91 1fv3A1 LEU 867 HB2 0.06 -0.14 0.03 -0.04 1.64 1.55 1fv3A1 LEU 867 HB3 0.09 -0.09 0.12 -0.04 1.64 1.72 1fv3A1 LEU 867 HG 0.04 -0.03 -0.13 -0.04 1.64 1.48 1fv3A1 LEU 867 HD13 0.09 0.01 -0.03 -0.04 0.93 0.95 1fv3A1 LEU 867 HD23 0.05 0.04 0.02 -0.04 0.89 0.97 1fv3A1 ASP 868 H 0.06 0.19 -0.20 -0.55 8.40 7.90 1fv3A1 ASP 868 HA 0.11 -0.05 0.55 -0.75 4.63 4.48 1fv3A1 ASP 868 HB2 0.07 0.27 0.10 -0.04 2.71 3.11 1fv3A1 ASP 868 HB3 0.10 -0.08 0.12 -0.04 2.70 2.81 1fv3A1 CYS 869 H 0.20 0.16 0.29 -0.55 8.50 8.60 1fv3A1 CYS 869 HA 0.13 0.18 0.68 -0.75 4.58 4.81 1fv3A1 CYS 869 HB2 0.41 -0.05 0.12 -0.04 2.97 3.40 1fv3A1 CYS 869 HB3 0.29 0.08 0.26 -0.04 2.97 3.56 1fv3A1 TRP 870 H 0.55 0.02 0.11 -0.55 7.97 8.11 1fv3A1 TRP 870 HA 0.05 0.11 0.24 -0.75 4.62 4.27 1fv3A1 TRP 870 HB2 0.06 0.00 0.05 -0.04 3.23 3.30 1fv3A1 TRP 870 HB3 0.04 -0.14 -0.03 -0.04 3.23 3.05 1fv3A1 TRP 870 HD1 0.04 -0.10 -0.01 -0.04 7.22 7.12 1fv3A1 TRP 870 HE1 0.06 -0.02 0.02 -0.04 10.20 10.22 1fv3A1 TRP 870 HE3 0.09 -0.15 0.04 -0.04 7.59 7.54 1fv3A1 TRP 870 HZ2 0.16 -0.04 0.03 -0.04 7.44 7.55 1fv3A1 TRP 870 HZ3 0.11 -0.02 0.03 -0.04 7.13 7.21 1fv3A1 TRP 870 HH2 0.21 -0.02 0.03 -0.04 7.19 7.37 1fv3A1 VAL 871 H 0.05 0.10 0.05 -0.55 8.24 7.90 1fv3A1 VAL 871 HA 0.07 0.21 0.80 -0.75 4.13 4.46 1fv3A1 VAL 871 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 1fv3A1 VAL 871 HG13 -0.02 0.06 -0.12 -0.04 0.97 0.86 1fv3A1 VAL 871 HG23 -0.10 -0.01 0.03 -0.04 0.95 0.83 1fv3A1 ASP 872 H 0.16 0.05 -0.17 -0.55 8.40 7.89 1fv3A1 ASP 872 HA 0.07 0.34 1.15 -0.75 4.63 5.44 1fv3A1 ASP 872 HB2 0.21 -0.05 0.06 -0.04 2.71 2.89 1fv3A1 ASP 872 HB3 0.11 0.01 0.04 -0.04 2.70 2.81 1fv3A1 ASN 873 H 0.08 0.13 0.02 -0.55 8.53 8.22 1fv3A1 ASN 873 HA 0.04 0.22 0.93 -0.75 4.76 5.19 1fv3A1 ASN 873 HB2 0.04 -0.00 0.01 -0.04 2.88 2.88 1fv3A1 ASN 873 HB3 0.02 -0.13 0.05 -0.04 2.79 2.70 1fv3A1 ASN 873 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 1fv3A1 ASN 873 HD22 0.02 -0.10 -0.04 -0.04 7.74 7.58 1fv3A1 GLU 874 H 0.03 0.28 -0.03 -0.55 8.60 8.33 1fv3A1 GLU 874 HA 0.02 0.07 0.22 -0.75 4.29 3.83 1fv3A1 GLU 874 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 1fv3A1 GLU 874 HB3 0.02 0.04 0.02 -0.04 1.99 2.04 1fv3A1 GLU 874 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1fv3A1 GLU 874 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1fv3A1 GLU 875 H 0.01 0.26 -0.39 -0.55 8.60 7.93 1fv3A1 GLU 875 HA -0.01 0.30 1.09 -0.75 4.29 4.92 1fv3A1 GLU 875 HB2 0.00 -0.04 -0.07 -0.04 2.09 1.95 1fv3A1 GLU 875 HB3 -0.01 0.00 -0.06 -0.04 1.99 1.89 1fv3A1 GLU 875 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 1fv3A1 GLU 875 HG3 -0.00 0.10 0.05 -0.04 2.34 2.45 1fv3A1 ASP 876 H -0.00 0.19 0.10 -0.55 8.40 8.14 1fv3A1 ASP 876 HA -0.02 0.22 0.77 -0.75 4.63 4.85 1fv3A1 ASP 876 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 1fv3A1 ASP 876 HB3 -0.01 -0.06 0.24 -0.04 2.70 2.82 1fv3A1 ILE 877 H -0.03 0.39 0.16 -0.55 8.25 8.22 1fv3A1 ILE 877 HA -0.05 0.03 0.15 -0.75 4.18 3.55 1fv3A1 ILE 877 HB -0.05 0.02 -0.02 -0.04 1.89 1.80 1fv3A1 ILE 877 HG12 -0.04 0.06 0.13 -0.04 1.49 1.60 1fv3A1 ILE 877 HG13 -0.05 0.07 -0.01 -0.04 1.21 1.18 1fv3A1 ILE 877 HG23 -0.08 0.02 -0.05 -0.04 0.93 0.78 1fv3A1 ILE 877 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1fv3A1 ASP 878 H -0.04 0.05 -0.40 -0.55 8.40 7.47 1fv3A1 ASP 878 HA -0.05 0.16 0.44 -0.75 4.63 4.43 1fv3A1 ASP 878 HB2 -0.05 0.06 0.07 -0.04 2.71 2.75 1fv3A1 ASP 878 HB3 -0.04 -0.09 0.12 -0.04 2.70 2.65 1fv3A1 VAL 879 H -0.03 0.08 -0.01 -0.55 8.24 7.73 1fv3A1 VAL 879 HA -0.04 0.05 0.33 -0.75 4.13 3.72 1fv3A1 VAL 879 HB -0.02 0.02 0.19 -0.04 2.12 2.26 1fv3A1 VAL 879 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1fv3A1 VAL 879 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95 1fv3A1 ILE 880 H -0.04 0.40 -0.38 -0.55 8.25 7.69 1fv3A1 ILE 880 HA -0.04 0.01 0.36 -0.75 4.18 3.75 1fv3A1 ILE 880 HB -0.05 0.04 -0.09 -0.04 1.89 1.76 1fv3A1 ILE 880 HG12 0.00 -0.01 -0.16 -0.04 1.49 1.28 1fv3A1 ILE 880 HG13 -0.02 0.10 -0.23 -0.04 1.21 1.03 1fv3A1 ILE 880 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1fv3A1 ILE 880 HD13 -0.02 -0.04 -0.42 -0.04 0.88 0.36 1fv3A1 LEU 881 H -0.04 0.50 -0.22 -0.55 8.37 8.07 1fv3A1 LEU 881 HA 0.04 -0.02 0.26 -0.75 4.35 3.87 1fv3A1 LEU 881 HB2 0.00 0.10 0.12 -0.04 1.64 1.83 1fv3A1 LEU 881 HB3 0.15 -0.02 -0.01 -0.04 1.64 1.71 1fv3A1 LEU 881 HG -0.07 0.28 0.16 -0.04 1.64 1.97 1fv3A1 LEU 881 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1fv3A1 LEU 881 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.55 1fv3A1 LYS 882 H -0.03 0.30 -0.21 -0.55 8.42 7.92 1fv3A1 LYS 882 HA -0.06 0.06 0.41 -0.75 4.32 3.98 1fv3A1 LYS 882 HB2 -0.06 0.04 0.11 -0.04 1.87 1.92 1fv3A1 LYS 882 HB3 -0.09 -0.03 0.15 -0.04 1.79 1.78 1fv3A1 LYS 882 HG2 -0.10 -0.00 -0.02 -0.04 1.46 1.30 1fv3A1 LYS 882 HG3 -0.07 0.02 0.01 -0.04 1.46 1.38 1fv3A1 LYS 882 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 1fv3A1 LYS 882 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 1fv3A1 LYS 882 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.86 1fv3A1 LYS 882 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.87 1fv3A1 LYS 883 H -0.14 0.45 0.05 -0.55 8.42 8.23 1fv3A1 LYS 883 HA -0.39 0.00 0.28 -0.75 4.32 3.46 1fv3A1 LYS 883 HB2 -0.19 0.09 0.14 -0.04 1.87 1.86 1fv3A1 LYS 883 HB3 -0.57 -0.07 0.03 -0.04 1.79 1.14 1fv3A1 LYS 883 HG2 -0.16 -0.00 0.09 -0.04 1.46 1.34 1fv3A1 LYS 883 HG3 -0.09 0.06 0.11 -0.04 1.46 1.50 1fv3A1 LYS 883 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1fv3A1 LYS 883 HD3 0.04 -0.05 0.02 -0.04 1.68 1.64 1fv3A1 LYS 883 HE2 0.18 0.00 0.02 -0.04 2.99 3.15 1fv3A1 LYS 883 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1fv3A1 SER 884 H -0.15 0.40 -0.59 -0.55 8.46 7.57 1fv3A1 SER 884 HA -0.38 0.06 0.61 -0.75 4.49 4.03 1fv3A1 SER 884 HB2 -0.02 0.06 0.03 -0.04 3.95 3.97 1fv3A1 SER 884 HB3 0.13 0.05 -0.06 -0.04 3.93 4.02 1fv3A1 THR 885 H -0.15 0.80 -0.02 -0.55 8.28 8.35 1fv3A1 THR 885 HA -0.19 0.01 0.91 -0.75 4.39 4.36 1fv3A1 THR 885 HB -0.17 0.08 0.25 -0.04 4.32 4.44 1fv3A1 THR 885 HG23 -0.27 -0.06 -0.10 -0.04 1.22 0.75 1fv3A1 ILE 886 H -0.06 0.86 0.57 -0.55 8.25 9.07 1fv3A1 ILE 886 HA 0.54 0.17 0.98 -0.75 4.18 5.11 1fv3A1 ILE 886 HB 0.19 -0.06 0.10 -0.04 1.89 2.07 1fv3A1 ILE 886 HG12 0.12 -0.04 -0.32 -0.04 1.49 1.21 1fv3A1 ILE 886 HG13 0.10 0.00 -0.15 -0.04 1.21 1.12 1fv3A1 ILE 886 HG23 0.28 0.02 -0.15 -0.04 0.93 1.04 1fv3A1 ILE 886 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.83 1fv3A1 LEU 887 H -0.05 0.46 0.36 -0.55 8.37 8.58 1fv3A1 LEU 887 HA 0.10 0.02 0.63 -0.75 4.35 4.34 1fv3A1 LEU 887 HB2 0.13 0.12 -0.09 -0.04 1.64 1.76 1fv3A1 LEU 887 HB3 0.07 -0.04 0.05 -0.04 1.64 1.67 1fv3A1 LEU 887 HG 0.14 0.04 -0.29 -0.04 1.64 1.50 1fv3A1 LEU 887 HD13 0.14 -0.04 -0.04 -0.04 0.93 0.94 1fv3A1 LEU 887 HD23 0.31 0.01 -0.16 -0.04 0.89 1.01 1fv3A1 ASN 888 H 0.04 0.04 0.11 -0.55 8.53 8.18 1fv3A1 ASN 888 HA -0.00 0.38 0.84 -0.75 4.76 5.21 1fv3A1 ASN 888 HB2 -0.08 -0.00 -0.33 -0.04 2.88 2.42 1fv3A1 ASN 888 HB3 -0.02 -0.20 0.04 -0.04 2.79 2.57 1fv3A1 ASN 888 HD21 0.01 0.06 -0.10 -0.04 7.03 6.95 1fv3A1 ASN 888 HD22 -0.06 -0.03 -0.12 -0.04 7.74 7.48 1fv3A1 LEU 889 H 0.14 0.78 0.16 -0.55 8.37 8.91 1fv3A1 LEU 889 HA 0.10 0.22 0.56 -0.75 4.35 4.48 1fv3A1 LEU 889 HB2 0.26 -0.11 0.22 -0.04 1.64 1.96 1fv3A1 LEU 889 HB3 0.15 0.02 -0.01 -0.04 1.64 1.76 1fv3A1 LEU 889 HG 0.33 0.01 -0.07 -0.04 1.64 1.87 1fv3A1 LEU 889 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.89 1fv3A1 LEU 889 HD23 0.12 -0.00 -0.28 -0.04 0.89 0.69 1fv3A1 ASP 890 H 0.06 0.55 0.47 -0.55 8.40 8.93 1fv3A1 ASP 890 HA 0.06 0.13 0.88 -0.75 4.63 4.94 1fv3A1 ASP 890 HB2 0.04 0.00 -0.02 -0.04 2.71 2.69 1fv3A1 ASP 890 HB3 0.03 0.01 0.04 -0.04 2.70 2.73 1fv3A1 ILE 891 H 0.02 0.29 0.23 -0.55 8.25 8.23 1fv3A1 ILE 891 HA 0.03 0.34 0.89 -0.75 4.18 4.68 1fv3A1 ILE 891 HB 0.01 0.04 0.05 -0.04 1.89 1.96 1fv3A1 ILE 891 HG12 0.05 0.03 -0.27 -0.04 1.49 1.27 1fv3A1 ILE 891 HG13 0.05 -0.09 -0.47 -0.04 1.21 0.67 1fv3A1 ILE 891 HG23 0.02 -0.03 -0.31 -0.04 0.93 0.57 1fv3A1 ILE 891 HD13 0.06 0.06 -0.34 -0.04 0.88 0.62 1fv3A1 ASN 892 H 0.01 0.58 0.16 -0.55 8.53 8.74 1fv3A1 ASN 892 HA -0.01 0.06 0.74 -0.75 4.76 4.80 1fv3A1 ASN 892 HB2 0.01 0.05 -0.01 -0.04 2.88 2.88 1fv3A1 ASN 892 HB3 -0.00 0.01 -0.02 -0.04 2.79 2.74 1fv3A1 ASN 892 HD21 0.00 0.01 -0.13 -0.04 7.03 6.87 1fv3A1 ASN 892 HD22 0.01 -0.00 -0.28 -0.04 7.74 7.42 1fv3A1 ASN 893 H -0.00 0.17 0.14 -0.55 8.53 8.29 1fv3A1 ASN 893 HA 0.00 0.04 0.35 -0.75 4.76 4.40 1fv3A1 ASN 893 HB2 0.01 0.13 0.18 -0.04 2.88 3.16 1fv3A1 ASN 893 HB3 0.01 0.02 0.19 -0.04 2.79 2.96 1fv3A1 ASN 893 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.93 1fv3A1 ASN 893 HD22 0.00 0.08 -0.57 -0.04 7.74 7.22 1fv3A1 ASP 894 H 0.01 -0.00 -0.35 -0.55 8.40 7.51 1fv3A1 ASP 894 HA 0.02 -0.02 0.19 -0.75 4.63 4.06 1fv3A1 ASP 894 HB2 0.01 0.34 -0.34 -0.04 2.71 2.69 1fv3A1 ASP 894 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 1fv3A1 ILE 895 H 0.02 0.37 -0.44 -0.55 8.25 7.65 1fv3A1 ILE 895 HA 0.02 0.19 0.97 -0.75 4.18 4.61 1fv3A1 ILE 895 HB 0.01 0.02 0.04 -0.04 1.89 1.93 1fv3A1 ILE 895 HG12 0.01 0.16 -0.15 -0.04 1.49 1.47 1fv3A1 ILE 895 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 1fv3A1 ILE 895 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1fv3A1 ILE 895 HD13 0.01 0.07 -0.02 -0.04 0.88 0.90 1fv3A1 ILE 896 H 0.03 0.18 0.11 -0.55 8.25 8.02 1fv3A1 ILE 896 HA 0.04 0.25 0.72 -0.75 4.18 4.44 1fv3A1 ILE 896 HB 0.05 -0.03 0.08 -0.04 1.89 1.95 1fv3A1 ILE 896 HG12 0.05 0.01 -0.17 -0.04 1.49 1.35 1fv3A1 ILE 896 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 1fv3A1 ILE 896 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 1fv3A1 ILE 896 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 1fv3A1 SER 897 H 0.04 0.58 0.34 -0.55 8.46 8.88 1fv3A1 SER 897 HA 0.05 0.11 0.66 -0.75 4.49 4.55 1fv3A1 SER 897 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1fv3A1 SER 897 HB3 0.03 0.06 -0.12 -0.04 3.93 3.85 1fv3A1 ASP 898 H 0.05 0.23 0.13 -0.55 8.40 8.27 1fv3A1 ASP 898 HA 0.06 0.08 0.63 -0.75 4.63 4.66 1fv3A1 ASP 898 HB2 0.08 -0.00 -0.03 -0.04 2.71 2.72 1fv3A1 ASP 898 HB3 0.06 0.26 0.15 -0.04 2.70 3.14 1fv3A1 ILE 899 H 0.02 0.40 0.33 -0.55 8.25 8.45 1fv3A1 ILE 899 HA -0.01 0.30 1.08 -0.75 4.18 4.80 1fv3A1 ILE 899 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 1fv3A1 ILE 899 HG12 0.02 0.16 0.05 -0.04 1.49 1.67 1fv3A1 ILE 899 HG13 -0.01 -0.08 -0.11 -0.04 1.21 0.97 1fv3A1 ILE 899 HG23 0.01 0.01 -0.22 -0.04 0.93 0.68 1fv3A1 ILE 899 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1fv3A1 SER 900 H -0.04 -0.17 0.04 -0.55 8.46 7.75 1fv3A1 SER 900 HA -0.19 0.19 0.53 -0.75 4.49 4.26 1fv3A1 SER 900 HB2 -0.44 0.15 -0.06 -0.04 3.95 3.56 1fv3A1 SER 900 HB3 -0.11 -0.03 -0.25 -0.04 3.93 3.50 1fv3A1 GLY 901 H -0.53 0.22 0.06 -0.55 8.43 7.62 1fv3A1 GLY 901 HA2 -0.13 0.18 0.37 -0.51 4.01 3.91 1fv3A1 GLY 901 HA3 -0.26 0.04 0.30 -0.51 4.01 3.58 1fv3A1 PHE 902 H -0.38 -0.01 -0.55 -0.55 8.34 6.85 1fv3A1 PHE 902 HA 0.04 0.14 0.34 -0.75 4.62 4.39 1fv3A1 PHE 902 HB2 0.03 -0.01 -0.02 -0.04 3.15 3.11 1fv3A1 PHE 902 HB3 0.04 -0.06 0.01 -0.04 3.06 3.00 1fv3A1 PHE 902 HD2 0.05 0.20 -0.02 -0.04 7.28 7.47 1fv3A1 PHE 902 HE2 0.09 0.04 0.07 -0.04 7.38 7.54 1fv3A1 PHE 902 HZ 0.18 0.06 0.03 -0.04 7.32 7.56 1fv3A1 ASN 903 H 0.05 0.21 -0.38 -0.55 8.53 7.86 1fv3A1 ASN 903 HA 0.06 0.13 0.31 -0.75 4.76 4.50 1fv3A1 ASN 903 HB2 0.08 0.14 -0.09 -0.04 2.88 2.98 1fv3A1 ASN 903 HB3 0.05 -0.03 0.15 -0.04 2.79 2.92 1fv3A1 ASN 903 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.97 1fv3A1 ASN 903 HD22 0.05 -0.05 -0.06 -0.04 7.74 7.64 1fv3A1 SER 904 H 0.12 -0.12 -0.24 -0.55 8.46 7.68 1fv3A1 SER 904 HA 0.08 0.09 0.47 -0.75 4.49 4.38 1fv3A1 SER 904 HB2 0.11 -0.12 -0.02 -0.04 3.95 3.87 1fv3A1 SER 904 HB3 0.09 0.10 -0.19 -0.04 3.93 3.88 1fv3A1 SER 905 H 0.11 0.41 0.21 -0.55 8.46 8.65 1fv3A1 SER 905 HA 0.07 0.23 1.07 -0.75 4.49 5.11 1fv3A1 SER 905 HB2 0.06 -0.00 -0.04 -0.04 3.95 3.93 1fv3A1 SER 905 HB3 0.05 0.06 0.08 -0.04 3.93 4.08 1fv3A1 VAL 906 H 0.05 0.27 0.22 -0.55 8.24 8.24 1fv3A1 VAL 906 HA 0.07 0.45 1.18 -0.75 4.13 5.07 1fv3A1 VAL 906 HB 0.06 0.01 -0.09 -0.04 2.12 2.06 1fv3A1 VAL 906 HG13 0.08 -0.00 -0.23 -0.04 0.97 0.77 1fv3A1 VAL 906 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 1fv3A1 ILE 907 H 0.08 0.52 0.30 -0.55 8.25 8.60 1fv3A1 ILE 907 HA 0.01 0.18 0.93 -0.75 4.18 4.55 1fv3A1 ILE 907 HB 0.16 -0.07 0.15 -0.04 1.89 2.09 1fv3A1 ILE 907 HG12 0.04 -0.05 -0.23 -0.04 1.49 1.21 1fv3A1 ILE 907 HG13 0.01 -0.00 -0.07 -0.04 1.21 1.11 1fv3A1 ILE 907 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.65 1fv3A1 ILE 907 HD13 -0.02 0.06 -0.09 -0.04 0.88 0.79 1fv3A1 THR 908 H 0.01 0.24 0.15 -0.55 8.28 8.13 1fv3A1 THR 908 HA 0.12 0.08 0.96 -0.75 4.39 4.79 1fv3A1 THR 908 HB 0.02 0.03 0.25 -0.04 4.32 4.58 1fv3A1 THR 908 HG23 0.06 0.05 0.01 -0.04 1.22 1.29 1fv3A1 TYR 909 H 0.36 0.55 0.35 -0.55 8.29 9.01 1fv3A1 TYR 909 HA -0.01 0.06 0.49 -0.75 4.56 4.35 1fv3A1 TYR 909 HB2 -0.01 0.00 0.18 -0.04 3.06 3.18 1fv3A1 TYR 909 HB3 -0.01 0.09 0.22 -0.04 2.98 3.24 1fv3A1 TYR 909 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.11 1fv3A1 TYR 909 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.70 1fv3A1 PRO 910 HA 0.01 0.13 0.54 -0.51 4.44 4.62 1fv3A1 PRO 910 HB2 0.03 0.01 0.03 -0.04 2.28 2.31 1fv3A1 PRO 910 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 1fv3A1 PRO 910 HG2 0.06 0.00 0.15 -0.04 2.03 2.20 1fv3A1 PRO 910 HG3 -0.01 0.02 0.14 -0.04 2.03 2.14 1fv3A1 PRO 910 HD2 0.24 0.15 0.33 -0.04 3.68 4.36 1fv3A1 PRO 910 HD3 -0.06 0.08 0.27 -0.04 3.65 3.91 1fv3A1 ASP 911 H 0.08 0.58 0.04 -0.55 8.40 8.55 1fv3A1 ASP 911 HA 0.03 0.25 0.84 -0.75 4.63 5.00 1fv3A1 ASP 911 HB2 0.03 -0.05 -0.14 -0.04 2.71 2.50 1fv3A1 ASP 911 HB3 0.02 -0.10 -0.31 -0.04 2.70 2.26 1fv3A1 ALA 912 H 0.06 0.29 -0.30 -0.55 8.40 7.89 1fv3A1 ALA 912 HA 0.03 0.05 0.67 -0.75 4.34 4.33 1fv3A1 ALA 912 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1fv3A1 GLN 913 H 0.07 0.51 0.36 -0.55 8.47 8.86 1fv3A1 GLN 913 HA 0.07 0.15 0.82 -0.75 4.36 4.65 1fv3A1 GLN 913 HB2 0.17 0.12 0.09 -0.04 2.15 2.49 1fv3A1 GLN 913 HB3 0.18 -0.01 -0.08 -0.04 2.02 2.07 1fv3A1 GLN 913 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.40 1fv3A1 GLN 913 HG3 0.06 0.08 -0.33 -0.04 2.39 2.16 1fv3A1 GLN 913 HE21 0.04 -0.06 -0.04 -0.04 6.97 6.87 1fv3A1 GLN 913 HE22 0.04 0.05 -0.06 -0.04 7.69 7.68 1fv3A1 LEU 914 H 0.06 0.19 0.19 -0.55 8.37 8.27 1fv3A1 LEU 914 HA 0.10 0.43 1.07 -0.75 4.35 5.19 1fv3A1 LEU 914 HB2 0.05 -0.03 0.12 -0.04 1.64 1.73 1fv3A1 LEU 914 HB3 0.05 -0.04 0.01 -0.04 1.64 1.63 1fv3A1 LEU 914 HG 0.05 0.05 -0.08 -0.04 1.64 1.62 1fv3A1 LEU 914 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1fv3A1 LEU 914 HD23 0.07 0.01 -0.54 -0.04 0.89 0.40 1fv3A1 VAL 915 H 0.12 0.53 0.19 -0.55 8.24 8.53 1fv3A1 VAL 915 HA 0.04 0.16 0.69 -0.75 4.13 4.27 1fv3A1 VAL 915 HB 0.03 0.05 0.05 -0.04 2.12 2.21 1fv3A1 VAL 915 HG13 -0.19 -0.02 -0.31 -0.04 0.97 0.41 1fv3A1 VAL 915 HG23 0.20 0.06 -0.30 -0.04 0.95 0.87 1fv3A1 PRO 916 HA 0.05 0.01 0.48 -0.51 4.44 4.47 1fv3A1 PRO 916 HB2 0.18 0.02 0.03 -0.04 2.28 2.47 1fv3A1 PRO 916 HB3 0.13 0.06 0.12 -0.04 2.02 2.30 1fv3A1 PRO 916 HG2 0.11 0.05 0.07 -0.04 2.03 2.21 1fv3A1 PRO 916 HG3 0.12 0.03 0.07 -0.04 2.03 2.21 1fv3A1 PRO 916 HD2 0.07 0.10 0.17 -0.04 3.68 3.98 1fv3A1 PRO 916 HD3 0.06 0.13 0.16 -0.04 3.65 3.96 1fv3A1 GLY 917 H -0.12 0.52 0.38 -0.55 8.43 8.67 1fv3A1 GLY 917 HA2 -0.52 0.18 0.70 -0.51 4.01 3.85 1fv3A1 GLY 917 HA3 -0.37 -0.05 0.13 -0.51 4.01 3.20 1fv3A1 ILE 918 H -1.19 0.08 0.03 -0.55 8.25 6.62 1fv3A1 ILE 918 HA -0.78 0.30 0.40 -0.75 4.18 3.35 1fv3A1 ILE 918 HB -1.63 -0.05 0.05 -0.04 1.89 0.22 1fv3A1 ILE 918 HG12 -1.22 -0.04 -0.05 -0.04 1.49 0.14 1fv3A1 ILE 918 HG13 -0.66 0.07 0.15 -0.04 1.21 0.73 1fv3A1 ILE 918 HG23 -1.45 -0.02 -0.13 -0.04 0.93 -0.71 1fv3A1 ILE 918 HD13 -0.71 0.03 0.01 -0.04 0.88 0.17 1fv3A1 ASN 919 H -0.45 -0.06 -0.66 -0.55 8.53 6.82 1fv3A1 ASN 919 HA -0.39 0.09 0.44 -0.75 4.76 4.16 1fv3A1 ASN 919 HB2 -0.26 0.35 -0.16 -0.04 2.88 2.78 1fv3A1 ASN 919 HB3 -0.20 -0.12 -0.01 -0.04 2.79 2.42 1fv3A1 ASN 919 HD21 -0.08 -0.05 0.05 -0.04 7.03 6.91 1fv3A1 ASN 919 HD22 -0.09 -0.06 0.21 -0.04 7.74 7.75 1fv3A1 GLY 920 H -0.32 0.23 0.08 -0.55 8.43 7.87 1fv3A1 GLY 920 HA2 -0.19 0.01 0.36 -0.51 4.01 3.68 1fv3A1 GLY 920 HA3 -0.14 0.22 0.84 -0.51 4.01 4.42 1fv3A1 LYS 921 H -0.06 0.11 0.11 -0.55 8.42 8.03 1fv3A1 LYS 921 HA -0.02 0.21 0.73 -0.75 4.32 4.48 1fv3A1 LYS 921 HB2 0.01 -0.08 0.00 -0.04 1.87 1.76 1fv3A1 LYS 921 HB3 0.03 0.10 0.00 -0.04 1.79 1.89 1fv3A1 LYS 921 HG2 0.02 0.06 -0.19 -0.04 1.46 1.30 1fv3A1 LYS 921 HG3 -0.02 -0.09 -0.07 -0.04 1.46 1.23 1fv3A1 LYS 921 HD2 0.01 -0.12 -0.06 -0.04 1.69 1.48 1fv3A1 LYS 921 HD3 0.03 0.07 -0.10 -0.04 1.68 1.64 1fv3A1 LYS 921 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 1fv3A1 LYS 921 HE3 0.03 0.03 -0.08 -0.04 2.99 2.94 1fv3A1 ALA 922 H 0.08 0.85 0.24 -0.55 8.40 9.03 1fv3A1 ALA 922 HA 0.08 0.10 0.85 -0.75 4.34 4.62 1fv3A1 ALA 922 HB3 0.23 0.02 -0.14 -0.04 1.41 1.47 1fv3A1 ILE 923 H 0.20 0.51 0.30 -0.55 8.25 8.71 1fv3A1 ILE 923 HA 0.13 0.25 0.85 -0.75 4.18 4.66 1fv3A1 ILE 923 HB 0.14 0.06 0.25 -0.04 1.89 2.30 1fv3A1 ILE 923 HG12 0.08 0.03 -0.07 -0.04 1.49 1.49 1fv3A1 ILE 923 HG13 0.11 -0.08 -0.05 -0.04 1.21 1.15 1fv3A1 ILE 923 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.77 1fv3A1 ILE 923 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.84 1fv3A1 HIS 924 H 0.18 0.99 0.42 -0.55 8.41 9.46 1fv3A1 HIS 924 HA 0.09 0.22 1.03 -0.75 4.63 5.22 1fv3A1 HIS 924 HB2 0.08 -0.03 -0.24 -0.04 3.26 3.03 1fv3A1 HIS 924 HB3 0.04 -0.07 -0.07 -0.04 3.20 3.05 1fv3A1 HIS 924 HD2 0.07 -0.00 -0.22 -0.04 6.97 6.77 1fv3A1 HIS 924 HE1 -0.26 -0.01 -0.11 -0.04 7.75 7.33 1fv3A1 LEU 925 H -0.19 0.79 0.38 -0.55 8.37 8.81 1fv3A1 LEU 925 HA -0.09 0.15 1.02 -0.75 4.35 4.68 1fv3A1 LEU 925 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.57 1fv3A1 LEU 925 HB3 -0.06 0.06 0.00 -0.04 1.64 1.60 1fv3A1 LEU 925 HG -0.00 -0.03 -0.27 -0.04 1.64 1.30 1fv3A1 LEU 925 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.61 1fv3A1 LEU 925 HD23 -0.02 0.05 -0.20 -0.04 0.89 0.67 1fv3A1 VAL 926 H -0.09 0.19 0.26 -0.55 8.24 8.05 1fv3A1 VAL 926 HA -0.09 0.33 1.10 -0.75 4.13 4.72 1fv3A1 VAL 926 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 1fv3A1 VAL 926 HG13 0.00 -0.06 0.09 -0.04 0.97 0.96 1fv3A1 VAL 926 HG23 -0.10 0.02 -0.13 -0.04 0.95 0.70 1fv3A1 ASN 927 H -0.06 0.33 0.09 -0.55 8.53 8.35 1fv3A1 ASN 927 HA -0.09 0.12 0.47 -0.75 4.76 4.51 1fv3A1 ASN 927 HB2 -0.15 0.09 0.00 -0.04 2.88 2.79 1fv3A1 ASN 927 HB3 -0.11 0.07 0.18 -0.04 2.79 2.89 1fv3A1 ASN 927 HD21 -0.21 0.31 -0.19 -0.04 7.03 6.89 1fv3A1 ASN 927 HD22 -0.24 0.21 -0.35 -0.04 7.74 7.32 1fv3A1 ASN 928 H -0.05 0.47 0.05 -0.55 8.53 8.45 1fv3A1 ASN 928 HA -0.04 0.16 0.49 -0.75 4.76 4.61 1fv3A1 ASN 928 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 1fv3A1 ASN 928 HB3 -0.03 0.15 0.04 -0.04 2.79 2.90 1fv3A1 ASN 928 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.96 1fv3A1 ASN 928 HD22 -0.02 0.06 -0.11 -0.04 7.74 7.63 1fv3A1 GLU 929 H -0.04 0.18 0.09 -0.55 8.60 8.28 1fv3A1 GLU 929 HA -0.06 0.15 0.35 -0.75 4.29 3.96 1fv3A1 GLU 929 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1fv3A1 GLU 929 HB3 -0.05 0.02 0.19 -0.04 1.99 2.10 1fv3A1 GLU 929 HG2 -0.06 0.05 0.03 -0.04 2.34 2.32 1fv3A1 GLU 929 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 1fv3A1 SER 930 H -0.02 0.20 -0.74 -0.55 8.46 7.36 1fv3A1 SER 930 HA 0.02 0.25 0.94 -0.75 4.49 4.95 1fv3A1 SER 930 HB2 0.08 -0.04 0.19 -0.04 3.95 4.14 1fv3A1 SER 930 HB3 0.04 0.02 -0.11 -0.04 3.93 3.83 1fv3A1 SER 931 H -0.03 0.56 0.13 -0.55 8.46 8.56 1fv3A1 SER 931 HA 0.02 0.01 0.51 -0.75 4.49 4.28 1fv3A1 SER 931 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.94 1fv3A1 SER 931 HB3 -0.04 0.16 0.42 -0.04 3.93 4.43 1fv3A1 GLU 932 H 0.05 0.23 0.05 -0.55 8.60 8.38 1fv3A1 GLU 932 HA -0.04 0.26 0.71 -0.75 4.29 4.46 1fv3A1 GLU 932 HB2 -0.16 0.04 -0.04 -0.04 2.09 1.89 1fv3A1 GLU 932 HB3 -0.13 0.07 -0.07 -0.04 1.99 1.82 1fv3A1 GLU 932 HG2 -0.23 -0.07 -0.52 -0.04 2.34 1.49 1fv3A1 GLU 932 HG3 -0.40 -0.08 -0.17 -0.04 2.34 1.65 1fv3A1 VAL 933 H -0.04 0.65 0.40 -0.55 8.24 8.71 1fv3A1 VAL 933 HA 0.09 0.22 1.03 -0.75 4.13 4.72 1fv3A1 VAL 933 HB -0.02 -0.07 0.04 -0.04 2.12 2.03 1fv3A1 VAL 933 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 1fv3A1 VAL 933 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 1fv3A1 ILE 934 H 0.09 0.56 0.34 -0.55 8.25 8.69 1fv3A1 ILE 934 HA -0.01 0.27 1.13 -0.75 4.18 4.81 1fv3A1 ILE 934 HB 0.10 0.04 0.05 -0.04 1.89 2.04 1fv3A1 ILE 934 HG12 -0.00 -0.03 -0.08 -0.04 1.49 1.34 1fv3A1 ILE 934 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 1fv3A1 ILE 934 HG23 0.08 -0.03 -0.21 -0.04 0.93 0.73 1fv3A1 ILE 934 HD13 -0.13 0.02 -0.14 -0.04 0.88 0.59 1fv3A1 VAL 935 H 0.01 0.76 0.34 -0.55 8.24 8.80 1fv3A1 VAL 935 HA 0.08 0.33 1.13 -0.75 4.13 4.92 1fv3A1 VAL 935 HB 0.07 -0.18 0.12 -0.04 2.12 2.09 1fv3A1 VAL 935 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.82 1fv3A1 VAL 935 HG23 0.07 0.06 -0.12 -0.04 0.95 0.91 1fv3A1 HIS 936 H 0.15 1.00 0.26 -0.55 8.41 9.28 1fv3A1 HIS 936 HA -0.00 0.23 0.98 -0.75 4.63 5.07 1fv3A1 HIS 936 HB2 0.02 -0.03 0.07 -0.04 3.26 3.28 1fv3A1 HIS 936 HB3 0.01 -0.14 0.26 -0.04 3.20 3.30 1fv3A1 HIS 936 HD2 -0.00 -0.05 0.00 -0.04 6.97 6.87 1fv3A1 HIS 936 HE1 -0.02 -0.06 -0.03 -0.04 7.75 7.59 1fv3A1 LYS 937 H -0.13 0.43 0.16 -0.55 8.42 8.32 1fv3A1 LYS 937 HA -0.01 -0.12 0.26 -0.75 4.32 3.70 1fv3A1 LYS 937 HB2 -0.19 0.03 0.06 -0.04 1.87 1.73 1fv3A1 LYS 937 HB3 -0.07 -0.05 -0.06 -0.04 1.79 1.56 1fv3A1 LYS 937 HG2 -0.00 -0.12 -0.09 -0.04 1.46 1.21 1fv3A1 LYS 937 HG3 -0.10 0.21 -0.17 -0.04 1.46 1.36 1fv3A1 LYS 937 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.51 1fv3A1 LYS 937 HD3 -0.01 -0.06 -0.14 -0.04 1.68 1.43 1fv3A1 LYS 937 HE2 -0.13 -0.07 0.05 -0.04 2.99 2.80 1fv3A1 LYS 937 HE3 -0.18 -0.11 0.11 -0.04 2.99 2.77 1fv3A1 ALA 938 H -0.00 0.01 0.15 -0.55 8.40 8.02 1fv3A1 ALA 938 HA -0.03 0.20 0.62 -0.75 4.34 4.38 1fv3A1 ALA 938 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1fv3A1 MET 939 H -0.03 0.20 0.17 -0.55 8.47 8.27 1fv3A1 MET 939 HA -0.09 0.10 0.44 -0.75 4.52 4.21 1fv3A1 MET 939 HB2 -0.01 0.06 0.20 -0.04 2.15 2.36 1fv3A1 MET 939 HB3 -0.01 -0.09 0.21 -0.04 2.03 2.10 1fv3A1 MET 939 HG2 -0.01 0.01 -0.17 -0.04 2.63 2.41 1fv3A1 MET 939 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 1fv3A1 MET 939 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1fv3A1 ASP 940 H -0.06 0.14 -0.09 -0.55 8.40 7.84 1fv3A1 ASP 940 HA -0.06 0.13 0.31 -0.75 4.63 4.25 1fv3A1 ASP 940 HB2 -0.11 0.01 0.09 -0.04 2.71 2.66 1fv3A1 ASP 940 HB3 -0.12 0.05 0.22 -0.04 2.70 2.81 1fv3A1 ILE 941 H -0.13 0.30 -0.44 -0.55 8.25 7.43 1fv3A1 ILE 941 HA -0.09 0.11 0.52 -0.75 4.18 3.97 1fv3A1 ILE 941 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 1fv3A1 ILE 941 HG12 -0.07 -0.06 -0.10 -0.04 1.49 1.22 1fv3A1 ILE 941 HG13 -0.08 0.23 -0.06 -0.04 1.21 1.26 1fv3A1 ILE 941 HG23 -0.35 0.03 -0.07 -0.04 0.93 0.50 1fv3A1 ILE 941 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 1fv3A1 GLU 942 H -0.17 0.43 0.13 -0.55 8.60 8.45 1fv3A1 GLU 942 HA -0.23 0.01 0.36 -0.75 4.29 3.67 1fv3A1 GLU 942 HB2 -0.34 0.10 0.09 -0.04 2.09 1.90 1fv3A1 GLU 942 HB3 -0.49 0.04 0.25 -0.04 1.99 1.75 1fv3A1 GLU 942 HG2 -1.26 -0.04 -0.00 -0.04 2.34 0.99 1fv3A1 GLU 942 HG3 -1.42 0.00 -0.29 -0.04 2.34 0.60 1fv3A1 TYR 943 H -0.12 0.06 -0.25 -0.55 8.29 7.43 1fv3A1 TYR 943 HA -0.07 0.22 0.66 -0.75 4.56 4.63 1fv3A1 TYR 943 HB2 -0.03 0.01 -0.00 -0.04 3.06 3.00 1fv3A1 TYR 943 HB3 -0.06 -0.03 0.07 -0.04 2.98 2.92 1fv3A1 TYR 943 HD2 -0.05 0.03 -0.02 -0.04 7.15 7.07 1fv3A1 TYR 943 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 1fv3A1 ASN 944 H 0.03 0.33 -0.17 -0.55 8.53 8.17 1fv3A1 ASN 944 HA 0.08 -0.01 0.26 -0.75 4.76 4.34 1fv3A1 ASN 944 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 1fv3A1 ASN 944 HB3 0.05 0.00 0.04 -0.04 2.79 2.84 1fv3A1 ASN 944 HD21 0.19 0.13 -0.22 -0.04 7.03 7.08 1fv3A1 ASN 944 HD22 0.09 -0.00 -0.46 -0.04 7.74 7.32 1fv3A1 ASP 945 H -0.03 0.16 -0.31 -0.55 8.40 7.67 1fv3A1 ASP 945 HA -0.02 0.13 0.35 -0.75 4.63 4.34 1fv3A1 ASP 945 HB2 -0.64 -0.01 0.08 -0.04 2.71 2.11 1fv3A1 ASP 945 HB3 -0.48 -0.05 -0.03 -0.04 2.70 2.10 1fv3A1 MET 946 H -0.06 0.61 -0.25 -0.55 8.47 8.21 1fv3A1 MET 946 HA -0.23 0.32 0.71 -0.75 4.52 4.57 1fv3A1 MET 946 HB2 -0.20 0.07 0.19 -0.04 2.15 2.17 1fv3A1 MET 946 HB3 -0.48 -0.06 0.11 -0.04 2.03 1.55 1fv3A1 MET 946 HG2 -1.73 -0.06 -0.08 -0.04 2.63 0.72 1fv3A1 MET 946 HG3 -0.51 -0.14 0.00 -0.04 2.56 1.86 1fv3A1 MET 946 HE3 -0.27 0.01 0.02 -0.04 2.10 1.81 1fv3A1 PHE 947 H 0.00 0.09 0.05 -0.55 8.34 7.92 1fv3A1 PHE 947 HA 0.06 0.16 0.98 -0.75 4.62 5.08 1fv3A1 PHE 947 HB2 0.04 0.03 0.01 -0.04 3.15 3.18 1fv3A1 PHE 947 HB3 0.04 0.00 0.03 -0.04 3.06 3.09 1fv3A1 PHE 947 HD2 0.02 0.02 0.03 -0.04 7.28 7.30 1fv3A1 PHE 947 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 1fv3A1 PHE 947 HZ -0.02 0.01 -0.04 -0.04 7.32 7.24 1fv3A1 ASN 948 H 0.17 0.16 0.21 -0.55 8.53 8.53 1fv3A1 ASN 948 HA 0.17 0.10 0.64 -0.75 4.76 4.92 1fv3A1 ASN 948 HB2 0.17 0.03 -0.01 -0.04 2.88 3.02 1fv3A1 ASN 948 HB3 0.15 0.13 0.23 -0.04 2.79 3.26 1fv3A1 ASN 948 HD21 0.12 -0.05 0.02 -0.04 7.03 7.08 1fv3A1 ASN 948 HD22 0.13 0.07 0.04 -0.04 7.74 7.93 1fv3A1 ASN 949 H 0.16 0.35 0.14 -0.55 8.53 8.64 1fv3A1 ASN 949 HA 0.22 0.20 0.69 -0.75 4.76 5.12 1fv3A1 ASN 949 HB2 0.12 0.04 0.03 -0.04 2.88 3.02 1fv3A1 ASN 949 HB3 0.07 -0.11 -0.06 -0.04 2.79 2.64 1fv3A1 ASN 949 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 1fv3A1 ASN 949 HD22 0.05 -0.02 -0.05 -0.04 7.74 7.68 1fv3A1 PHE 950 H 0.07 0.39 0.29 -0.55 8.34 8.54 1fv3A1 PHE 950 HA 0.08 0.20 0.86 -0.75 4.62 5.00 1fv3A1 PHE 950 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 1fv3A1 PHE 950 HB3 0.10 0.04 -0.22 -0.04 3.06 2.94 1fv3A1 PHE 950 HD2 0.02 0.04 -0.11 -0.04 7.28 7.19 1fv3A1 PHE 950 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.19 1fv3A1 PHE 950 HZ 0.30 -0.01 -0.10 -0.04 7.32 7.47 1fv3A1 THR 951 H 0.16 0.55 0.37 -0.55 8.28 8.80 1fv3A1 THR 951 HA -0.30 0.33 1.14 -0.75 4.39 4.81 1fv3A1 THR 951 HB 0.11 -0.06 0.24 -0.04 4.32 4.57 1fv3A1 THR 951 HG23 -0.12 -0.02 -0.19 -0.04 1.22 0.85 1fv3A1 VAL 952 H -0.41 0.81 0.41 -0.55 8.24 8.51 1fv3A1 VAL 952 HA -0.17 0.34 1.16 -0.75 4.13 4.70 1fv3A1 VAL 952 HB -0.61 -0.05 0.17 -0.04 2.12 1.60 1fv3A1 VAL 952 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.61 1fv3A1 VAL 952 HG23 -0.37 -0.01 -0.10 -0.04 0.95 0.42 1fv3A1 SER 953 H -0.17 0.63 0.35 -0.55 8.46 8.72 1fv3A1 SER 953 HA -0.46 0.24 1.17 -0.75 4.49 4.69 1fv3A1 SER 953 HB2 -0.24 0.05 0.08 -0.04 3.95 3.80 1fv3A1 SER 953 HB3 0.12 -0.13 -0.12 -0.04 3.93 3.75 1fv3A1 PHE 954 H -0.86 0.78 0.39 -0.55 8.34 8.09 1fv3A1 PHE 954 HA 0.02 0.22 0.35 -0.75 4.62 4.46 1fv3A1 PHE 954 HB2 0.28 0.09 0.10 -0.04 3.15 3.58 1fv3A1 PHE 954 HB3 0.25 -0.02 0.04 -0.04 3.06 3.29 1fv3A1 PHE 954 HD2 0.11 0.12 -0.47 -0.04 7.28 7.01 1fv3A1 PHE 954 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.26 1fv3A1 PHE 954 HZ 0.09 -0.01 -0.10 -0.04 7.32 7.27 1fv3A1 TRP 955 H 0.53 0.49 0.27 -0.55 7.97 8.71 1fv3A1 TRP 955 HA 0.28 0.22 0.97 -0.75 4.62 5.33 1fv3A1 TRP 955 HB2 0.17 -0.12 0.17 -0.04 3.23 3.41 1fv3A1 TRP 955 HB3 0.41 0.07 0.03 -0.04 3.23 3.71 1fv3A1 TRP 955 HD1 -0.28 0.04 -0.12 -0.04 7.22 6.82 1fv3A1 TRP 955 HE1 -1.35 0.03 -0.07 -0.04 10.20 8.77 1fv3A1 TRP 955 HE3 0.41 0.08 -0.34 -0.04 7.59 7.70 1fv3A1 TRP 955 HZ2 -0.02 0.07 -0.05 -0.04 7.44 7.41 1fv3A1 TRP 955 HZ3 0.44 0.13 -0.19 -0.04 7.13 7.46 1fv3A1 TRP 955 HH2 0.33 0.05 -0.06 -0.04 7.19 7.47 1fv3A1 LEU 956 H 0.50 0.72 0.49 -0.55 8.37 9.54 1fv3A1 LEU 956 HA 0.46 0.30 0.92 -0.75 4.35 5.28 1fv3A1 LEU 956 HB2 0.49 -0.04 -0.07 -0.04 1.64 1.99 1fv3A1 LEU 956 HB3 0.20 -0.00 0.06 -0.04 1.64 1.86 1fv3A1 LEU 956 HG 0.16 -0.01 -0.12 -0.04 1.64 1.63 1fv3A1 LEU 956 HD13 0.20 0.01 0.05 -0.04 0.93 1.15 1fv3A1 LEU 956 HD23 0.24 -0.01 -0.08 -0.04 0.89 1.00 1fv3A1 ARG 957 H 0.04 0.26 0.09 -0.55 8.46 8.30 1fv3A1 ARG 957 HA -0.11 0.30 0.50 -0.75 4.34 4.28 1fv3A1 ARG 957 HB2 -1.48 0.06 -0.19 -0.04 1.90 0.24 1fv3A1 ARG 957 HB3 -0.90 -0.12 0.02 -0.04 1.80 0.76 1fv3A1 ARG 957 HG2 -0.38 -0.09 -0.39 -0.04 1.67 0.77 1fv3A1 ARG 957 HG3 -0.39 0.07 -0.56 -0.04 1.67 0.75 1fv3A1 ARG 957 HD2 -1.51 0.05 -0.23 -0.04 3.22 1.49 1fv3A1 ARG 957 HD3 -0.78 -0.07 -0.18 -0.04 3.22 2.15 1fv3A1 VAL 958 H -0.01 0.26 0.11 -0.55 8.24 8.05 1fv3A1 VAL 958 HA -0.07 0.22 0.88 -0.75 4.13 4.41 1fv3A1 VAL 958 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 1fv3A1 VAL 958 HG13 -0.02 0.07 0.02 -0.04 0.97 1.00 1fv3A1 VAL 958 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 1fv3A1 PRO 959 HA -0.13 0.03 0.46 -0.51 4.44 4.30 1fv3A1 PRO 959 HB2 -0.22 0.12 -0.10 -0.04 2.28 2.04 1fv3A1 PRO 959 HB3 -0.20 -0.09 0.09 -0.04 2.02 1.78 1fv3A1 PRO 959 HG2 -0.60 -0.01 0.05 -0.04 2.03 1.42 1fv3A1 PRO 959 HG3 -1.01 0.01 0.00 -0.04 2.03 1.00 1fv3A1 PRO 959 HD2 -0.21 0.10 0.22 -0.04 3.68 3.74 1fv3A1 PRO 959 HD3 -0.25 0.22 0.20 -0.04 3.65 3.78 1fv3A1 LYS 960 H -0.09 0.33 0.08 -0.55 8.42 8.18 1fv3A1 LYS 960 HA -0.13 0.13 0.51 -0.75 4.32 4.08 1fv3A1 LYS 960 HB2 -0.42 0.04 0.08 -0.04 1.87 1.53 1fv3A1 LYS 960 HB3 -0.58 -0.04 0.11 -0.04 1.79 1.24 1fv3A1 LYS 960 HG2 -0.40 0.13 -0.25 -0.04 1.46 0.90 1fv3A1 LYS 960 HG3 -0.41 0.02 0.02 -0.04 1.46 1.05 1fv3A1 LYS 960 HD2 -1.02 -0.05 -0.09 -0.04 1.69 0.48 1fv3A1 LYS 960 HD3 -2.32 0.03 -0.08 -0.04 1.68 -0.73 1fv3A1 LYS 960 HE2 -1.76 -0.07 -0.11 -0.04 2.99 1.01 1fv3A1 LYS 960 HE3 -2.59 -0.03 -0.09 -0.04 2.99 0.24 1fv3A1 VAL 961 H -0.07 0.18 0.20 -0.55 8.24 8.01 1fv3A1 VAL 961 HA -0.01 0.03 0.48 -0.75 4.13 3.88 1fv3A1 VAL 961 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 1fv3A1 VAL 961 HG13 0.11 0.02 -0.20 -0.04 0.97 0.87 1fv3A1 VAL 961 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1fv3A1 SER 962 H 0.07 0.09 0.16 -0.55 8.46 8.23 1fv3A1 SER 962 HA -0.08 0.18 0.37 -0.75 4.49 4.21 1fv3A1 SER 962 HB2 -0.12 0.01 0.08 -0.04 3.95 3.88 1fv3A1 SER 962 HB3 -0.08 0.21 0.11 -0.04 3.93 4.13 1fv3A1 ALA 963 H 0.03 0.20 0.14 -0.55 8.40 8.22 1fv3A1 ALA 963 HA 0.06 0.16 0.21 -0.75 4.34 4.02 1fv3A1 ALA 963 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 1fv3A1 SER 964 H -0.07 0.04 -0.39 -0.55 8.46 7.50 1fv3A1 SER 964 HA -0.03 0.13 0.40 -0.75 4.49 4.23 1fv3A1 SER 964 HB2 -0.15 -0.03 0.07 -0.04 3.95 3.80 1fv3A1 SER 964 HB3 -0.22 0.04 -0.08 -0.04 3.93 3.63 1fv3A1 HIS 965 H -0.11 0.07 -0.17 -0.55 8.41 7.66 1fv3A1 HIS 965 HA 0.09 0.03 0.40 -0.75 4.63 4.40 1fv3A1 HIS 965 HB2 0.05 0.08 0.10 -0.04 3.26 3.45 1fv3A1 HIS 965 HB3 0.16 0.04 -0.01 -0.04 3.20 3.35 1fv3A1 HIS 965 HD2 0.00 0.04 0.03 -0.04 6.97 7.00 1fv3A1 HIS 965 HE1 0.15 0.03 -0.04 -0.04 7.75 7.85 1fv3A1 LEU 966 H 0.09 0.50 -0.39 -0.55 8.37 8.03 1fv3A1 LEU 966 HA 0.08 0.01 0.35 -0.75 4.35 4.03 1fv3A1 LEU 966 HB2 0.04 0.11 -0.01 -0.04 1.64 1.74 1fv3A1 LEU 966 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 1fv3A1 LEU 966 HG 0.05 0.10 -0.29 -0.04 1.64 1.45 1fv3A1 LEU 966 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 1fv3A1 LEU 966 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1fv3A1 GLU 967 H 0.03 0.34 -0.60 -0.55 8.60 7.81 1fv3A1 GLU 967 HA -0.00 0.12 0.64 -0.75 4.29 4.30 1fv3A1 GLU 967 HB2 -0.00 0.13 0.19 -0.04 2.09 2.37 1fv3A1 GLU 967 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 1fv3A1 GLU 967 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 1fv3A1 GLU 967 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1fv3A1 GLN 968 H -0.05 0.27 -0.01 -0.55 8.47 8.14 1fv3A1 GLN 968 HA -0.14 0.28 0.87 -0.75 4.36 4.62 1fv3A1 GLN 968 HB2 -0.32 -0.00 0.12 -0.04 2.15 1.91 1fv3A1 GLN 968 HB3 -0.17 -0.00 -0.03 -0.04 2.02 1.78 1fv3A1 GLN 968 HG2 -0.31 0.01 -0.00 -0.04 2.40 2.05 1fv3A1 GLN 968 HG3 -1.37 -0.03 -0.12 -0.04 2.39 0.83 1fv3A1 GLN 968 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 1fv3A1 GLN 968 HE22 -0.20 0.02 -0.01 -0.04 7.69 7.47 1fv3A1 TYR 969 H 0.04 0.43 -0.03 -0.55 8.29 8.18 1fv3A1 TYR 969 HA 0.01 0.16 0.85 -0.75 4.56 4.83 1fv3A1 TYR 969 HB2 -0.00 0.15 0.08 -0.04 3.06 3.24 1fv3A1 TYR 969 HB3 -0.02 -0.05 0.24 -0.04 2.98 3.10 1fv3A1 TYR 969 HD2 -0.07 0.00 0.04 -0.04 7.15 7.08 1fv3A1 TYR 969 HE2 -0.06 0.03 -0.11 -0.04 6.85 6.67 1fv3A1 GLY 970 H 0.05 0.24 -0.23 -0.55 8.43 7.95 1fv3A1 GLY 970 HA2 0.08 0.02 0.39 -0.51 4.01 4.00 1fv3A1 GLY 970 HA3 0.05 0.29 0.32 -0.51 4.01 4.16 1fv3A1 THR 971 H 0.06 0.04 -0.42 -0.55 8.28 7.41 1fv3A1 THR 971 HA 0.03 0.22 0.76 -0.75 4.39 4.65 1fv3A1 THR 971 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1fv3A1 THR 971 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 1fv3A1 ASN 972 H 0.10 0.21 -0.34 -0.55 8.53 7.96 1fv3A1 ASN 972 HA 0.07 0.16 0.88 -0.75 4.76 5.12 1fv3A1 ASN 972 HB2 0.12 -0.02 0.08 -0.04 2.88 3.02 1fv3A1 ASN 972 HB3 0.15 0.10 0.24 -0.04 2.79 3.24 1fv3A1 ASN 972 HD21 0.05 0.53 0.08 -0.04 7.03 7.65 1fv3A1 ASN 972 HD22 0.06 -0.03 0.09 -0.04 7.74 7.82 1fv3A1 GLU 973 H 0.06 0.20 0.13 -0.55 8.60 8.45 1fv3A1 GLU 973 HA 0.03 0.31 1.02 -0.75 4.29 4.89 1fv3A1 GLU 973 HB2 0.01 -0.02 -0.09 -0.04 2.09 1.96 1fv3A1 GLU 973 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1fv3A1 GLU 973 HG2 -0.02 -0.01 -0.44 -0.04 2.34 1.83 1fv3A1 GLU 973 HG3 -0.04 0.02 -0.28 -0.04 2.34 1.99 1fv3A1 TYR 974 H -0.23 0.77 0.41 -0.55 8.29 8.68 1fv3A1 TYR 974 HA -0.03 0.23 0.91 -0.75 4.56 4.92 1fv3A1 TYR 974 HB2 -0.05 -0.03 -0.16 -0.04 3.06 2.78 1fv3A1 TYR 974 HB3 -0.05 0.06 -0.54 -0.04 2.98 2.41 1fv3A1 TYR 974 HD2 -0.04 0.10 -0.20 -0.04 7.15 6.96 1fv3A1 TYR 974 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.67 1fv3A1 SER 975 H 0.09 0.32 0.26 -0.55 8.46 8.58 1fv3A1 SER 975 HA -0.03 0.19 0.77 -0.75 4.49 4.66 1fv3A1 SER 975 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 1fv3A1 SER 975 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.77 1fv3A1 ILE 976 H 0.01 0.45 0.44 -0.55 8.25 8.60 1fv3A1 ILE 976 HA 0.02 0.27 0.79 -0.75 4.18 4.51 1fv3A1 ILE 976 HB 0.00 -0.03 -0.05 -0.04 1.89 1.77 1fv3A1 ILE 976 HG12 0.02 0.07 -0.04 -0.04 1.49 1.49 1fv3A1 ILE 976 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 1fv3A1 ILE 976 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 1fv3A1 ILE 976 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 1fv3A1 ILE 977 H 0.04 0.18 0.37 -0.55 8.25 8.29 1fv3A1 ILE 977 HA -0.10 0.45 0.88 -0.75 4.18 4.66 1fv3A1 ILE 977 HB 0.26 -0.08 0.05 -0.04 1.89 2.08 1fv3A1 ILE 977 HG12 -0.17 0.21 -0.63 -0.04 1.49 0.86 1fv3A1 ILE 977 HG13 -0.17 -0.05 -0.15 -0.04 1.21 0.80 1fv3A1 ILE 977 HG23 -0.22 -0.00 -0.08 -0.04 0.93 0.59 1fv3A1 ILE 977 HD13 -0.56 0.00 -0.11 -0.04 0.88 0.17 1fv3A1 SER 978 H -0.20 0.49 0.28 -0.55 8.46 8.48 1fv3A1 SER 978 HA -0.52 0.19 0.88 -0.75 4.49 4.28 1fv3A1 SER 978 HB2 -0.12 0.01 -0.34 -0.04 3.95 3.47 1fv3A1 SER 978 HB3 -0.19 0.00 -0.04 -0.04 3.93 3.66 1fv3A1 SER 979 H -1.05 0.79 0.41 -0.55 8.46 8.06 1fv3A1 SER 979 HA -0.46 0.25 0.95 -0.75 4.49 4.48 1fv3A1 SER 979 HB2 -0.47 0.10 0.18 -0.04 3.95 3.73 1fv3A1 SER 979 HB3 -1.78 -0.03 0.10 -0.04 3.93 2.18 1fv3A1 MET 980 H -0.33 0.11 -0.29 -0.55 8.47 7.41 1fv3A1 MET 980 HA -0.18 0.19 0.92 -0.75 4.52 4.71 1fv3A1 MET 980 HB2 -0.18 0.07 -0.45 -0.04 2.15 1.55 1fv3A1 MET 980 HB3 -0.26 -0.01 -0.06 -0.04 2.03 1.66 1fv3A1 MET 980 HG2 -0.11 -0.02 -0.12 -0.04 2.63 2.34 1fv3A1 MET 980 HG3 -0.09 0.00 -0.38 -0.04 2.56 2.05 1fv3A1 MET 980 HE3 -0.07 0.02 -0.32 -0.04 2.10 1.68 1fv3A1 LYS 981 H -0.11 0.11 0.27 -0.55 8.42 8.14 1fv3A1 LYS 981 HA -0.07 -0.01 0.45 -0.75 4.32 3.95 1fv3A1 LYS 981 HB2 -0.06 -0.02 0.23 -0.04 1.87 1.98 1fv3A1 LYS 981 HB3 -0.04 0.00 0.00 -0.04 1.79 1.72 1fv3A1 LYS 981 HG2 -0.03 0.09 -0.04 -0.04 1.46 1.44 1fv3A1 LYS 981 HG3 -0.04 -0.03 0.09 -0.04 1.46 1.44 1fv3A1 LYS 981 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1fv3A1 LYS 981 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.62 1fv3A1 LYS 981 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 1fv3A1 LYS 981 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.91 1fv3A1 LYS 982 H -0.03 0.12 0.20 -0.55 8.42 8.16 1fv3A1 LYS 982 HA -0.02 0.25 1.04 -0.75 4.32 4.85 1fv3A1 LYS 982 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 1fv3A1 LYS 982 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 1fv3A1 LYS 982 HG2 -0.07 0.02 -0.12 -0.04 1.46 1.24 1fv3A1 LYS 982 HG3 -0.06 -0.04 -0.09 -0.04 1.46 1.23 1fv3A1 LYS 982 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.48 1fv3A1 LYS 982 HD3 -0.08 0.17 -0.11 -0.04 1.68 1.61 1fv3A1 LYS 982 HE2 -0.04 -0.03 -0.11 -0.04 2.99 2.77 1fv3A1 LYS 982 HE3 -0.06 -0.02 -0.11 -0.04 2.99 2.76 1fv3A1 HIS 983 H 0.01 0.51 0.17 -0.55 8.41 8.55 1fv3A1 HIS 983 HA -0.03 -0.06 0.29 -0.75 4.63 4.07 1fv3A1 HIS 983 HB2 -0.03 0.13 0.24 -0.04 3.26 3.57 1fv3A1 HIS 983 HB3 -0.03 -0.01 -0.27 -0.04 3.20 2.85 1fv3A1 HIS 983 HD2 -0.02 0.00 -0.09 -0.04 6.97 6.82 1fv3A1 HIS 983 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.58 1fv3A1 SER 984 H -0.06 0.11 0.07 -0.55 8.46 8.03 1fv3A1 SER 984 HA -0.12 -0.00 0.34 -0.75 4.49 3.96 1fv3A1 SER 984 HB2 -0.74 0.13 -0.21 -0.04 3.95 3.09 1fv3A1 SER 984 HB3 -0.18 0.03 0.07 -0.04 3.93 3.82 1fv3A1 LEU 985 H -0.09 0.02 -0.05 -0.55 8.37 7.70 1fv3A1 LEU 985 HA -0.06 -0.02 0.24 -0.75 4.35 3.75 1fv3A1 LEU 985 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 1fv3A1 LEU 985 HB3 -0.07 0.10 -0.08 -0.04 1.64 1.55 1fv3A1 LEU 985 HG -0.03 -0.02 0.06 -0.04 1.64 1.61 1fv3A1 LEU 985 HD13 -0.04 0.01 0.08 -0.04 0.93 0.93 1fv3A1 LEU 985 HD23 -0.04 0.00 0.05 -0.04 0.89 0.87 1fv3A1 SER 986 H -0.15 0.26 -0.44 -0.55 8.46 7.58 1fv3A1 SER 986 HA -0.05 0.10 0.39 -0.75 4.49 4.18 1fv3A1 SER 986 HB2 -0.06 0.03 0.05 -0.04 3.95 3.93 1fv3A1 SER 986 HB3 0.01 -0.04 0.06 -0.04 3.93 3.91 1fv3A1 ILE 987 H -0.02 0.25 0.06 -0.55 8.25 7.99 1fv3A1 ILE 987 HA -0.02 0.17 1.17 -0.75 4.18 4.74 1fv3A1 ILE 987 HB -0.04 0.13 -0.36 -0.04 1.89 1.59 1fv3A1 ILE 987 HG12 -0.04 -0.08 -0.41 -0.04 1.49 0.92 1fv3A1 ILE 987 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.08 1fv3A1 ILE 987 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1fv3A1 ILE 987 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.59 1fv3A1 GLY 988 H -0.04 0.68 0.07 -0.55 8.43 8.60 1fv3A1 GLY 988 HA2 -0.02 0.07 0.36 -0.51 4.01 3.90 1fv3A1 GLY 988 HA3 -0.04 -0.10 0.36 -0.51 4.01 3.71 1fv3A1 SER 989 H -0.06 0.20 0.23 -0.55 8.46 8.28 1fv3A1 SER 989 HA -0.04 0.14 0.41 -0.75 4.49 4.25 1fv3A1 SER 989 HB2 -0.03 0.03 -0.19 -0.04 3.95 3.73 1fv3A1 SER 989 HB3 -0.04 0.27 0.10 -0.04 3.93 4.22 1fv3A1 GLY 990 H -0.02 0.95 0.32 -0.55 8.43 9.13 1fv3A1 GLY 990 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 1fv3A1 GLY 990 HA3 -0.17 0.11 0.81 -0.51 4.01 4.25 1fv3A1 TRP 991 H -0.53 0.11 0.17 -0.55 7.97 7.16 1fv3A1 TRP 991 HA -0.31 0.31 0.81 -0.75 4.62 4.68 1fv3A1 TRP 991 HB2 -1.04 0.07 0.15 -0.04 3.23 2.37 1fv3A1 TRP 991 HB3 -0.19 0.02 -0.04 -0.04 3.23 2.98 1fv3A1 TRP 991 HD1 0.00 0.04 -0.13 -0.04 7.22 7.09 1fv3A1 TRP 991 HE1 0.08 0.04 -0.08 -0.04 10.20 10.20 1fv3A1 TRP 991 HE3 0.03 0.10 -0.56 -0.04 7.59 7.12 1fv3A1 TRP 991 HZ2 0.32 0.02 -0.13 -0.04 7.44 7.60 1fv3A1 TRP 991 HZ3 0.29 0.01 -0.32 -0.04 7.13 7.07 1fv3A1 TRP 991 HH2 0.48 0.00 -0.19 -0.04 7.19 7.43 1fv3A1 SER 992 H -0.18 0.55 0.35 -0.55 8.46 8.63 1fv3A1 SER 992 HA 0.16 0.17 0.90 -0.75 4.49 4.96 1fv3A1 SER 992 HB2 0.02 0.04 -0.14 -0.04 3.95 3.82 1fv3A1 SER 992 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.81 1fv3A1 VAL 993 H 0.26 0.77 0.44 -0.55 8.24 9.16 1fv3A1 VAL 993 HA 0.38 0.31 1.01 -0.75 4.13 5.07 1fv3A1 VAL 993 HB 0.22 -0.19 0.28 -0.04 2.12 2.39 1fv3A1 VAL 993 HG13 0.30 0.02 -0.09 -0.04 0.97 1.15 1fv3A1 VAL 993 HG23 0.64 0.00 -0.09 -0.04 0.95 1.46 1fv3A1 SER 994 H 0.12 0.60 0.29 -0.55 8.46 8.92 1fv3A1 SER 994 HA -0.08 0.15 1.13 -0.75 4.49 4.94 1fv3A1 SER 994 HB2 -0.07 0.03 -0.38 -0.04 3.95 3.49 1fv3A1 SER 994 HB3 -0.01 -0.08 -0.33 -0.04 3.93 3.47 1fv3A1 LEU 995 H -0.49 0.79 0.41 -0.55 8.37 8.54 1fv3A1 LEU 995 HA -0.12 0.29 0.92 -0.75 4.35 4.69 1fv3A1 LEU 995 HB2 -1.03 -0.03 0.10 -0.04 1.64 0.64 1fv3A1 LEU 995 HB3 -0.23 0.08 0.07 -0.04 1.64 1.52 1fv3A1 LEU 995 HG -0.15 -0.13 -0.31 -0.04 1.64 1.01 1fv3A1 LEU 995 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.79 1fv3A1 LEU 995 HD23 0.01 0.04 0.05 -0.04 0.89 0.95 1fv3A1 LYS 996 H -0.06 0.41 -0.01 -0.55 8.42 8.20 1fv3A1 LYS 996 HA 0.03 0.33 0.52 -0.75 4.32 4.43 1fv3A1 LYS 996 HB2 -0.01 -0.03 -0.12 -0.04 1.87 1.67 1fv3A1 LYS 996 HB3 -0.02 -0.06 -0.07 -0.04 1.79 1.60 1fv3A1 LYS 996 HG2 0.01 0.01 -0.25 -0.04 1.46 1.19 1fv3A1 LYS 996 HG3 0.03 0.01 -0.45 -0.04 1.46 1.01 1fv3A1 LYS 996 HD2 0.01 -0.01 -0.20 -0.04 1.69 1.45 1fv3A1 LYS 996 HD3 0.00 -0.05 -0.13 -0.04 1.68 1.46 1fv3A1 LYS 996 HE2 0.02 0.07 -0.01 -0.04 2.99 3.02 1fv3A1 LYS 996 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1fv3A1 GLY 997 H 0.08 0.23 0.11 -0.55 8.43 8.30 1fv3A1 GLY 997 HA2 0.06 0.00 0.36 -0.51 4.01 3.92 1fv3A1 GLY 997 HA3 0.03 0.11 0.59 -0.51 4.01 4.22 1fv3A1 ASN 998 H -0.00 0.21 0.18 -0.55 8.53 8.36 1fv3A1 ASN 998 HA 0.01 0.20 0.84 -0.75 4.76 5.05 1fv3A1 ASN 998 HB2 -0.02 0.04 0.17 -0.04 2.88 3.03 1fv3A1 ASN 998 HB3 -0.02 -0.04 0.29 -0.04 2.79 2.98 1fv3A1 ASN 998 HD21 -0.01 -0.09 0.06 -0.04 7.03 6.95 1fv3A1 ASN 998 HD22 0.01 0.05 0.11 -0.04 7.74 7.86 1fv3A1 ASN 999 H -0.02 0.31 -0.37 -0.55 8.53 7.91 1fv3A1 ASN 999 HA -0.10 0.21 0.94 -0.75 4.76 5.05 1fv3A1 ASN 999 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 1fv3A1 ASN 999 HB3 -0.03 -0.04 -0.06 -0.04 2.79 2.62 1fv3A1 ASN 999 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1fv3A1 ASN 999 HD22 -0.01 0.25 0.06 -0.04 7.74 8.00 1fv3A1 LEU 1000 H 0.08 0.63 0.28 -0.55 8.37 8.82 1fv3A1 LEU 1000 HA 0.08 0.22 0.94 -0.75 4.35 4.84 1fv3A1 LEU 1000 HB2 0.22 0.00 -0.03 -0.04 1.64 1.79 1fv3A1 LEU 1000 HB3 0.37 -0.04 0.12 -0.04 1.64 2.06 1fv3A1 LEU 1000 HG 0.15 -0.03 -0.36 -0.04 1.64 1.36 1fv3A1 LEU 1000 HD13 0.15 0.03 0.01 -0.04 0.93 1.08 1fv3A1 LEU 1000 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 1fv3A1 ILE 1001 H 0.10 0.69 0.29 -0.55 8.25 8.77 1fv3A1 ILE 1001 HA 0.13 0.27 1.14 -0.75 4.18 4.97 1fv3A1 ILE 1001 HB 0.04 -0.05 -0.02 -0.04 1.89 1.83 1fv3A1 ILE 1001 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 1fv3A1 ILE 1001 HG13 0.05 -0.08 -0.67 -0.04 1.21 0.46 1fv3A1 ILE 1001 HG23 0.05 0.01 -0.26 -0.04 0.93 0.68 1fv3A1 ILE 1001 HD13 -0.01 0.01 -0.33 -0.04 0.88 0.52 1fv3A1 TRP 1002 H 0.26 0.42 0.35 -0.55 7.97 8.45 1fv3A1 TRP 1002 HA 0.09 0.26 0.99 -0.75 4.62 5.21 1fv3A1 TRP 1002 HB2 -0.00 0.01 0.01 -0.04 3.23 3.21 1fv3A1 TRP 1002 HB3 -0.00 -0.10 0.05 -0.04 3.23 3.14 1fv3A1 TRP 1002 HD1 -0.03 -0.05 -0.27 -0.04 7.22 6.83 1fv3A1 TRP 1002 HE1 -0.07 0.00 -0.18 -0.04 10.20 9.91 1fv3A1 TRP 1002 HE3 0.10 0.07 0.07 -0.04 7.59 7.78 1fv3A1 TRP 1002 HZ2 -0.19 0.01 -0.13 -0.04 7.44 7.08 1fv3A1 TRP 1002 HZ3 -0.18 -0.04 -0.20 -0.04 7.13 6.67 1fv3A1 TRP 1002 HH2 -1.62 -0.03 -0.13 -0.04 7.19 5.37 1fv3A1 THR 1003 H -1.28 0.28 0.14 -0.55 8.28 6.87 1fv3A1 THR 1003 HA -0.23 0.30 0.98 -0.75 4.39 4.69 1fv3A1 THR 1003 HB -0.07 0.14 -0.36 -0.04 4.32 3.99 1fv3A1 THR 1003 HG23 -0.07 -0.04 -0.25 -0.04 1.22 0.81 1fv3A1 LEU 1004 H -0.20 0.68 0.32 -0.55 8.37 8.63 1fv3A1 LEU 1004 HA -0.11 0.23 1.05 -0.75 4.35 4.76 1fv3A1 LEU 1004 HB2 0.02 -0.05 0.15 -0.04 1.64 1.72 1fv3A1 LEU 1004 HB3 0.09 0.05 -0.10 -0.04 1.64 1.63 1fv3A1 LEU 1004 HG 0.21 -0.08 -0.13 -0.04 1.64 1.60 1fv3A1 LEU 1004 HD13 0.25 -0.00 -0.11 -0.04 0.93 1.02 1fv3A1 LEU 1004 HD23 0.49 0.02 -0.05 -0.04 0.89 1.31 1fv3A1 LYS 1005 H -0.00 0.89 0.32 -0.55 8.42 9.08 1fv3A1 LYS 1005 HA -0.00 0.35 1.07 -0.75 4.32 4.99 1fv3A1 LYS 1005 HB2 -0.03 0.01 -0.24 -0.04 1.87 1.57 1fv3A1 LYS 1005 HB3 -0.05 -0.08 -0.19 -0.04 1.79 1.44 1fv3A1 LYS 1005 HG2 -0.03 0.19 -0.21 -0.04 1.46 1.37 1fv3A1 LYS 1005 HG3 -0.02 -0.04 -0.52 -0.04 1.46 0.85 1fv3A1 LYS 1005 HD2 -0.01 -0.07 -0.40 -0.04 1.69 1.18 1fv3A1 LYS 1005 HD3 -0.02 -0.07 -0.26 -0.04 1.68 1.29 1fv3A1 LYS 1005 HE2 -0.02 0.16 -0.06 -0.04 2.99 3.03 1fv3A1 LYS 1005 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1fv3A1 ASP 1006 H 0.01 0.63 0.29 -0.55 8.40 8.77 1fv3A1 ASP 1006 HA 0.00 0.13 1.02 -0.75 4.63 5.03 1fv3A1 ASP 1006 HB2 0.03 0.24 -0.17 -0.04 2.71 2.77 1fv3A1 ASP 1006 HB3 0.04 0.00 -0.10 -0.04 2.70 2.60 1fv3A1 SER 1007 H -0.01 0.58 0.44 -0.55 8.46 8.93 1fv3A1 SER 1007 HA -0.01 0.04 0.35 -0.75 4.49 4.11 1fv3A1 SER 1007 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 1fv3A1 SER 1007 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 1fv3A1 ALA 1008 H 0.01 0.05 -0.30 -0.55 8.40 7.62 1fv3A1 ALA 1008 HA 0.01 0.07 0.52 -0.75 4.34 4.18 1fv3A1 ALA 1008 HB3 0.02 -0.02 0.12 -0.04 1.41 1.48 1fv3A1 GLY 1009 H 0.00 1.13 0.11 -0.55 8.43 9.13 1fv3A1 GLY 1009 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 1fv3A1 GLY 1009 HA3 0.00 0.12 0.79 -0.51 4.01 4.41 1fv3A1 GLU 1010 H 0.01 0.02 0.11 -0.55 8.60 8.19 1fv3A1 GLU 1010 HA 0.01 0.14 0.66 -0.75 4.29 4.34 1fv3A1 GLU 1010 HB2 0.02 -0.11 0.10 -0.04 2.09 2.06 1fv3A1 GLU 1010 HB3 0.02 0.08 -0.04 -0.04 1.99 2.01 1fv3A1 GLU 1010 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 1fv3A1 GLU 1010 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 1fv3A1 VAL 1011 H 0.01 0.18 0.21 -0.55 8.24 8.09 1fv3A1 VAL 1011 HA -0.00 0.34 1.09 -0.75 4.13 4.81 1fv3A1 VAL 1011 HB -0.00 -0.05 0.03 -0.04 2.12 2.06 1fv3A1 VAL 1011 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 1fv3A1 VAL 1011 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1fv3A1 ARG 1012 H -0.00 0.74 0.39 -0.55 8.46 9.03 1fv3A1 ARG 1012 HA 0.03 0.16 0.69 -0.75 4.34 4.47 1fv3A1 ARG 1012 HB2 0.06 -0.04 0.05 -0.04 1.90 1.93 1fv3A1 ARG 1012 HB3 0.07 -0.05 -0.09 -0.04 1.80 1.69 1fv3A1 ARG 1012 HG2 0.04 -0.02 -0.23 -0.04 1.67 1.43 1fv3A1 ARG 1012 HG3 0.06 -0.04 -0.02 -0.04 1.67 1.63 1fv3A1 ARG 1012 HD2 0.04 0.43 0.11 -0.04 3.22 3.76 1fv3A1 ARG 1012 HD3 0.04 -0.12 0.17 -0.04 3.22 3.26 1fv3A1 GLN 1013 H 0.04 0.26 0.11 -0.55 8.47 8.33 1fv3A1 GLN 1013 HA 0.03 0.23 0.94 -0.75 4.36 4.80 1fv3A1 GLN 1013 HB2 0.01 -0.06 -0.17 -0.04 2.15 1.89 1fv3A1 GLN 1013 HB3 0.03 -0.02 -0.19 -0.04 2.02 1.80 1fv3A1 GLN 1013 HG2 -0.00 0.36 0.18 -0.04 2.40 2.90 1fv3A1 GLN 1013 HG3 -0.03 -0.03 -0.05 -0.04 2.39 2.24 1fv3A1 GLN 1013 HE21 -0.01 -0.01 -0.16 -0.04 6.97 6.75 1fv3A1 GLN 1013 HE22 -0.03 -0.03 -0.17 -0.04 7.69 7.42 1fv3A1 ILE 1014 H 0.15 0.55 0.26 -0.55 8.25 8.66 1fv3A1 ILE 1014 HA 0.08 0.20 0.86 -0.75 4.18 4.56 1fv3A1 ILE 1014 HB 0.20 -0.08 0.04 -0.04 1.89 2.02 1fv3A1 ILE 1014 HG12 0.06 0.00 -0.30 -0.04 1.49 1.21 1fv3A1 ILE 1014 HG13 0.17 -0.04 -0.53 -0.04 1.21 0.77 1fv3A1 ILE 1014 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.70 1fv3A1 ILE 1014 HD13 0.06 0.01 -0.31 -0.04 0.88 0.60 1fv3A1 THR 1015 H 0.06 0.26 0.08 -0.55 8.28 8.13 1fv3A1 THR 1015 HA 0.08 0.26 1.00 -0.75 4.39 4.98 1fv3A1 THR 1015 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1fv3A1 THR 1015 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 1fv3A1 PHE 1016 H 0.18 0.63 0.18 -0.55 8.34 8.78 1fv3A1 PHE 1016 HA -0.00 0.19 1.00 -0.75 4.62 5.05 1fv3A1 PHE 1016 HB2 -0.04 -0.04 -0.05 -0.04 3.15 2.98 1fv3A1 PHE 1016 HB3 -0.01 0.05 0.14 -0.04 3.06 3.20 1fv3A1 PHE 1016 HD2 -0.00 -0.00 -0.03 -0.04 7.28 7.20 1fv3A1 PHE 1016 HE2 0.10 -0.05 -0.07 -0.04 7.38 7.31 1fv3A1 PHE 1016 HZ 0.28 -0.18 -0.01 -0.04 7.32 7.38 1fv3A1 ARG 1017 H -0.33 0.19 0.10 -0.55 8.46 7.86 1fv3A1 ARG 1017 HA -0.38 0.10 0.74 -0.75 4.34 4.05 1fv3A1 ARG 1017 HB2 -0.24 -0.04 0.08 -0.04 1.90 1.66 1fv3A1 ARG 1017 HB3 -0.19 0.11 -0.01 -0.04 1.80 1.68 1fv3A1 ARG 1017 HG2 -0.11 -0.00 0.08 -0.04 1.67 1.59 1fv3A1 ARG 1017 HG3 -0.08 0.01 0.02 -0.04 1.67 1.58 1fv3A1 ARG 1017 HD2 -0.16 0.01 -0.10 -0.04 3.22 2.93 1fv3A1 ARG 1017 HD3 -0.07 -0.01 -0.14 -0.04 3.22 2.96 1fv3A1 ASP 1018 H -0.32 0.56 0.34 -0.55 8.40 8.44 1fv3A1 ASP 1018 HA -0.10 -0.03 0.51 -0.75 4.63 4.26 1fv3A1 ASP 1018 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 1fv3A1 ASP 1018 HB3 -0.01 0.11 0.11 -0.04 2.70 2.88 1fv3A1 LEU 1019 H 0.16 -0.03 0.20 -0.55 8.37 8.16 1fv3A1 LEU 1019 HA 0.01 0.11 0.33 -0.75 4.35 4.05 1fv3A1 LEU 1019 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 1fv3A1 LEU 1019 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 1fv3A1 LEU 1019 HG 0.21 0.01 0.15 -0.04 1.64 1.98 1fv3A1 LEU 1019 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 1fv3A1 LEU 1019 HD23 0.11 0.01 0.05 -0.04 0.89 1.02 1fv3A1 PRO 1020 HA -0.06 0.27 0.68 -0.51 4.44 4.82 1fv3A1 PRO 1020 HB2 -0.01 -0.12 -0.07 -0.04 2.28 2.04 1fv3A1 PRO 1020 HB3 0.01 0.20 0.13 -0.04 2.02 2.32 1fv3A1 PRO 1020 HG2 -0.05 -0.04 0.02 -0.04 2.03 1.92 1fv3A1 PRO 1020 HG3 0.08 0.03 0.05 -0.04 2.03 2.15 1fv3A1 PRO 1020 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1fv3A1 PRO 1020 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 1fv3A1 ASP 1021 H -0.21 0.07 -0.21 -0.55 8.40 7.51 1fv3A1 ASP 1021 HA -0.64 0.45 0.94 -0.75 4.63 4.61 1fv3A1 ASP 1021 HB2 -0.50 0.03 0.07 -0.04 2.71 2.27 1fv3A1 ASP 1021 HB3 -0.09 -0.05 0.19 -0.04 2.70 2.71 1fv3A1 LYS 1022 H 0.16 0.56 0.28 -0.55 8.42 8.87 1fv3A1 LYS 1022 HA 0.10 0.06 0.16 -0.75 4.32 3.88 1fv3A1 LYS 1022 HB2 0.04 -0.01 0.02 -0.04 1.87 1.88 1fv3A1 LYS 1022 HB3 -0.09 0.03 0.03 -0.04 1.79 1.72 1fv3A1 LYS 1022 HG2 0.16 0.06 -0.00 -0.04 1.46 1.64 1fv3A1 LYS 1022 HG3 -0.07 0.00 -0.05 -0.04 1.46 1.30 1fv3A1 LYS 1022 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.52 1fv3A1 LYS 1022 HD3 0.01 -0.12 -0.50 -0.04 1.68 1.03 1fv3A1 LYS 1022 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1fv3A1 LYS 1022 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 1fv3A1 PHE 1023 H 0.43 0.01 -0.21 -0.55 8.34 8.01 1fv3A1 PHE 1023 HA 0.22 0.14 0.38 -0.75 4.62 4.60 1fv3A1 PHE 1023 HB2 0.20 -0.12 0.12 -0.04 3.15 3.31 1fv3A1 PHE 1023 HB3 0.12 -0.05 -0.01 -0.04 3.06 3.09 1fv3A1 PHE 1023 HD2 -0.05 -0.01 -0.10 -0.04 7.28 7.07 1fv3A1 PHE 1023 HE2 -0.20 -0.02 -0.04 -0.04 7.38 7.08 1fv3A1 PHE 1023 HZ -0.22 -0.02 -0.02 -0.04 7.32 7.02 1fv3A1 ASN 1024 H 0.17 0.11 -0.30 -0.55 8.53 7.96 1fv3A1 ASN 1024 HA -0.02 0.23 0.77 -0.75 4.76 4.99 1fv3A1 ASN 1024 HB2 0.06 -0.05 0.07 -0.04 2.88 2.93 1fv3A1 ASN 1024 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 1fv3A1 ASN 1024 HD21 0.17 -0.00 -0.05 -0.04 7.03 7.10 1fv3A1 ASN 1024 HD22 0.12 -0.03 -0.03 -0.04 7.74 7.75 1fv3A1 ALA 1025 H -0.00 0.37 0.08 -0.55 8.40 8.30 1fv3A1 ALA 1025 HA -0.16 -0.14 0.38 -0.75 4.34 3.67 1fv3A1 ALA 1025 HB3 0.04 0.04 -0.14 -0.04 1.41 1.31 1fv3A1 TYR 1026 H 0.10 0.01 0.14 -0.55 8.29 7.99 1fv3A1 TYR 1026 HA 0.10 0.26 0.53 -0.75 4.56 4.69 1fv3A1 TYR 1026 HB2 0.16 -0.03 0.03 -0.04 3.06 3.18 1fv3A1 TYR 1026 HB3 0.03 -0.02 0.04 -0.04 2.98 2.99 1fv3A1 TYR 1026 HD2 0.13 0.00 0.00 -0.04 7.15 7.24 1fv3A1 TYR 1026 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 1fv3A1 LEU 1027 H 0.17 0.04 -0.18 -0.55 8.37 7.85 1fv3A1 LEU 1027 HA 0.12 0.23 0.97 -0.75 4.35 4.92 1fv3A1 LEU 1027 HB2 0.09 0.01 0.13 -0.04 1.64 1.82 1fv3A1 LEU 1027 HB3 0.07 0.04 0.11 -0.04 1.64 1.82 1fv3A1 LEU 1027 HG 0.27 -0.11 -0.18 -0.04 1.64 1.57 1fv3A1 LEU 1027 HD13 0.10 0.02 -0.25 -0.04 0.93 0.76 1fv3A1 LEU 1027 HD23 0.15 0.05 -0.22 -0.04 0.89 0.84 1fv3A1 ALA 1028 H 0.13 0.26 -0.47 -0.55 8.40 7.77 1fv3A1 ALA 1028 HA 0.04 0.07 0.48 -0.75 4.34 4.17 1fv3A1 ALA 1028 HB3 0.22 0.04 -0.03 -0.04 1.41 1.60 1fv3A1 ASN 1029 H 0.01 0.89 0.13 -0.55 8.53 9.01 1fv3A1 ASN 1029 HA -0.07 0.05 0.04 -0.75 4.76 4.02 1fv3A1 ASN 1029 HB2 -0.29 -0.03 -0.10 -0.04 2.88 2.42 1fv3A1 ASN 1029 HB3 -0.16 -0.15 -0.01 -0.04 2.79 2.43 1fv3A1 ASN 1029 HD21 -0.41 -0.05 -0.27 -0.04 7.03 6.25 1fv3A1 ASN 1029 HD22 0.18 -0.03 -0.67 -0.04 7.74 7.18 1fv3A1 LYS 1030 H 0.17 0.03 -0.37 -0.55 8.42 7.70 1fv3A1 LYS 1030 HA 0.34 0.21 1.01 -0.75 4.32 5.14 1fv3A1 LYS 1030 HB2 0.17 -0.05 -0.02 -0.04 1.87 1.93 1fv3A1 LYS 1030 HB3 0.32 0.11 0.04 -0.04 1.79 2.21 1fv3A1 LYS 1030 HG2 -0.28 0.20 0.08 -0.04 1.46 1.41 1fv3A1 LYS 1030 HG3 0.15 -0.05 -0.17 -0.04 1.46 1.35 1fv3A1 LYS 1030 HD2 -0.11 0.06 -0.07 -0.04 1.69 1.53 1fv3A1 LYS 1030 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.51 1fv3A1 LYS 1030 HE2 -0.77 0.00 0.07 -0.04 2.99 2.25 1fv3A1 LYS 1030 HE3 -1.37 -0.06 0.04 -0.04 2.99 1.56 1fv3A1 TRP 1031 H 0.43 0.55 0.24 -0.55 7.97 8.64 1fv3A1 TRP 1031 HA 0.29 0.20 0.83 -0.75 4.62 5.19 1fv3A1 TRP 1031 HB2 0.08 0.04 0.19 -0.04 3.23 3.49 1fv3A1 TRP 1031 HB3 0.29 -0.08 -0.03 -0.04 3.23 3.37 1fv3A1 TRP 1031 HD1 -0.07 0.12 -0.07 -0.04 7.22 7.16 1fv3A1 TRP 1031 HE1 -0.00 -0.02 -0.33 -0.04 10.20 9.81 1fv3A1 TRP 1031 HE3 0.35 0.07 -0.22 -0.04 7.59 7.75 1fv3A1 TRP 1031 HZ2 0.03 0.32 -0.06 -0.04 7.44 7.70 1fv3A1 TRP 1031 HZ3 0.24 -0.05 -0.48 -0.04 7.13 6.80 1fv3A1 TRP 1031 HH2 0.11 -0.05 -0.26 -0.04 7.19 6.94 1fv3A1 VAL 1032 H 0.58 0.59 0.47 -0.55 8.24 9.33 1fv3A1 VAL 1032 HA 0.51 0.20 0.89 -0.75 4.13 4.98 1fv3A1 VAL 1032 HB 0.06 -0.16 0.03 -0.04 2.12 2.01 1fv3A1 VAL 1032 HG13 0.37 0.01 -0.07 -0.04 0.97 1.24 1fv3A1 VAL 1032 HG23 0.20 0.02 0.04 -0.04 0.95 1.17 1fv3A1 PHE 1033 H -0.15 0.11 0.21 -0.55 8.34 7.96 1fv3A1 PHE 1033 HA -0.82 0.25 1.09 -0.75 4.62 4.39 1fv3A1 PHE 1033 HB2 -2.55 0.10 -0.03 -0.04 3.15 0.63 1fv3A1 PHE 1033 HB3 -1.01 -0.15 0.19 -0.04 3.06 2.05 1fv3A1 PHE 1033 HD2 -1.49 -0.09 -0.19 -0.04 7.28 5.47 1fv3A1 PHE 1033 HE2 -0.32 -0.02 -0.21 -0.04 7.38 6.79 1fv3A1 PHE 1033 HZ 0.02 -0.03 -0.19 -0.04 7.32 7.07 1fv3A1 ILE 1034 H -0.94 1.11 0.51 -0.55 8.25 8.38 1fv3A1 ILE 1034 HA -0.71 0.17 0.83 -0.75 4.18 3.72 1fv3A1 ILE 1034 HB -1.94 -0.06 0.14 -0.04 1.89 -0.01 1fv3A1 ILE 1034 HG12 -0.55 0.07 0.02 -0.04 1.49 0.98 1fv3A1 ILE 1034 HG13 -0.64 -0.02 -0.06 -0.04 1.21 0.44 1fv3A1 ILE 1034 HG23 -0.57 0.01 -0.07 -0.04 0.93 0.26 1fv3A1 ILE 1034 HD13 -0.30 -0.00 -0.12 -0.04 0.88 0.42 1fv3A1 THR 1035 H -0.56 0.42 0.26 -0.55 8.28 7.86 1fv3A1 THR 1035 HA -0.55 0.27 0.88 -0.75 4.39 4.24 1fv3A1 THR 1035 HB -0.55 0.08 -0.03 -0.04 4.32 3.77 1fv3A1 THR 1035 HG23 -0.37 -0.03 -0.06 -0.04 1.22 0.71 1fv3A1 ILE 1036 H -0.46 1.16 0.42 -0.55 8.25 8.81 1fv3A1 ILE 1036 HA -0.43 0.33 1.08 -0.75 4.18 4.40 1fv3A1 ILE 1036 HB -1.28 -0.06 0.16 -0.04 1.89 0.67 1fv3A1 ILE 1036 HG12 -0.51 0.13 -0.13 -0.04 1.49 0.94 1fv3A1 ILE 1036 HG13 -0.58 0.01 -0.18 -0.04 1.21 0.41 1fv3A1 ILE 1036 HG23 -1.42 0.02 -0.13 -0.04 0.93 -0.65 1fv3A1 ILE 1036 HD13 -0.60 -0.01 -0.07 -0.04 0.88 0.16 1fv3A1 THR 1037 H -0.29 0.49 0.32 -0.55 8.28 8.25 1fv3A1 THR 1037 HA -0.31 0.18 1.05 -0.75 4.39 4.56 1fv3A1 THR 1037 HB -0.13 -0.09 0.14 -0.04 4.32 4.20 1fv3A1 THR 1037 HG23 -0.14 0.05 -0.12 -0.04 1.22 0.97 1fv3A1 ASN 1038 H -0.35 0.78 0.31 -0.55 8.53 8.72 1fv3A1 ASN 1038 HA -0.14 0.21 1.15 -0.75 4.76 5.23 1fv3A1 ASN 1038 HB2 -0.57 -0.09 0.26 -0.04 2.88 2.44 1fv3A1 ASN 1038 HB3 -0.06 0.04 -0.01 -0.04 2.79 2.71 1fv3A1 ASN 1038 HD21 -0.93 -0.04 -0.26 -0.04 7.03 5.76 1fv3A1 ASN 1038 HD22 -1.14 0.48 -0.03 -0.04 7.74 7.01 1fv3A1 ASP 1039 H -0.04 0.67 0.19 -0.55 8.40 8.66 1fv3A1 ASP 1039 HA 0.03 0.08 0.87 -0.75 4.63 4.86 1fv3A1 ASP 1039 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1fv3A1 ASP 1039 HB3 -0.00 -0.06 0.21 -0.04 2.70 2.81 1fv3A1 ARG 1040 H 0.10 0.23 -0.01 -0.55 8.46 8.22 1fv3A1 ARG 1040 HA 0.10 0.09 -0.08 -0.75 4.34 3.69 1fv3A1 ARG 1040 HB2 0.12 -0.04 0.02 -0.04 1.90 1.96 1fv3A1 ARG 1040 HB3 0.13 0.05 0.06 -0.04 1.80 2.00 1fv3A1 ARG 1040 HG2 0.19 -0.15 -0.27 -0.04 1.67 1.40 1fv3A1 ARG 1040 HG3 0.20 0.47 -0.20 -0.04 1.67 2.09 1fv3A1 ARG 1040 HD2 0.18 -0.16 -0.23 -0.04 3.22 2.97 1fv3A1 ARG 1040 HD3 0.31 0.08 -0.14 -0.04 3.22 3.43 1fv3A1 LEU 1041 H 0.05 -0.05 -0.56 -0.55 8.37 7.26 1fv3A1 LEU 1041 HA 0.04 0.19 0.68 -0.75 4.35 4.50 1fv3A1 LEU 1041 HB2 0.03 -0.07 -0.03 -0.04 1.64 1.53 1fv3A1 LEU 1041 HB3 0.02 0.02 0.12 -0.04 1.64 1.77 1fv3A1 LEU 1041 HG 0.05 -0.06 -0.11 -0.04 1.64 1.47 1fv3A1 LEU 1041 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1fv3A1 LEU 1041 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 1fv3A1 SER 1042 H 0.03 0.78 -0.23 -0.55 8.46 8.50 1fv3A1 SER 1042 HA 0.02 0.10 0.46 -0.75 4.49 4.31 1fv3A1 SER 1042 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1fv3A1 SER 1042 HB3 0.01 0.12 -0.06 -0.04 3.93 3.95 1fv3A1 SER 1043 H -0.01 0.08 0.18 -0.55 8.46 8.17 1fv3A1 SER 1043 HA 0.01 0.17 1.04 -0.75 4.49 4.95 1fv3A1 SER 1043 HB2 -0.02 -0.06 -0.01 -0.04 3.95 3.81 1fv3A1 SER 1043 HB3 -0.05 0.03 -0.19 -0.04 3.93 3.68 1fv3A1 ALA 1044 H 0.01 0.74 0.37 -0.55 8.40 8.97 1fv3A1 ALA 1044 HA -0.09 0.27 1.04 -0.75 4.34 4.81 1fv3A1 ALA 1044 HB3 0.09 -0.00 0.05 -0.04 1.41 1.50 1fv3A1 ASN 1045 H -0.19 0.59 0.29 -0.55 8.53 8.66 1fv3A1 ASN 1045 HA -0.23 0.20 1.15 -0.75 4.76 5.13 1fv3A1 ASN 1045 HB2 -0.19 -0.05 0.14 -0.04 2.88 2.73 1fv3A1 ASN 1045 HB3 -0.65 0.03 -0.02 -0.04 2.79 2.11 1fv3A1 ASN 1045 HD21 -0.08 -0.01 -0.08 -0.04 7.03 6.82 1fv3A1 ASN 1045 HD22 -0.06 -0.00 -0.05 -0.04 7.74 7.58 1fv3A1 LEU 1046 H -0.30 1.18 0.43 -0.55 8.37 9.14 1fv3A1 LEU 1046 HA -0.34 0.22 1.10 -0.75 4.35 4.57 1fv3A1 LEU 1046 HB2 -0.16 -0.02 -0.06 -0.04 1.64 1.36 1fv3A1 LEU 1046 HB3 -0.17 -0.10 0.12 -0.04 1.64 1.46 1fv3A1 LEU 1046 HG -0.30 -0.08 -0.40 -0.04 1.64 0.81 1fv3A1 LEU 1046 HD13 -0.28 0.02 0.02 -0.04 0.93 0.65 1fv3A1 LEU 1046 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1fv3A1 TYR 1047 H -0.19 0.63 0.41 -0.55 8.29 8.58 1fv3A1 TYR 1047 HA -0.31 0.24 1.24 -0.75 4.56 4.97 1fv3A1 TYR 1047 HB2 -0.36 -0.02 0.11 -0.04 3.06 2.75 1fv3A1 TYR 1047 HB3 -0.31 -0.07 -0.03 -0.04 2.98 2.53 1fv3A1 TYR 1047 HD2 -0.24 0.08 -0.48 -0.04 7.15 6.47 1fv3A1 TYR 1047 HE2 -0.15 -0.00 -0.13 -0.04 6.85 6.52 1fv3A1 ILE 1048 H -0.32 0.52 0.29 -0.55 8.25 8.19 1fv3A1 ILE 1048 HA -0.48 0.23 0.66 -0.75 4.18 3.84 1fv3A1 ILE 1048 HB -0.90 -0.01 0.08 -0.04 1.89 1.02 1fv3A1 ILE 1048 HG12 -0.47 0.04 -0.01 -0.04 1.49 1.01 1fv3A1 ILE 1048 HG13 -0.57 -0.05 -0.56 -0.04 1.21 -0.00 1fv3A1 ILE 1048 HG23 -0.62 0.00 -0.07 -0.04 0.93 0.21 1fv3A1 ILE 1048 HD13 -1.01 -0.00 -0.10 -0.04 0.88 -0.28 1fv3A1 ASN 1049 H -0.47 0.61 0.29 -0.55 8.53 8.41 1fv3A1 ASN 1049 HA -1.16 0.04 0.40 -0.75 4.76 3.29 1fv3A1 ASN 1049 HB2 -0.17 0.06 -0.29 -0.04 2.88 2.44 1fv3A1 ASN 1049 HB3 -0.08 0.03 0.23 -0.04 2.79 2.93 1fv3A1 ASN 1049 HD21 0.29 0.17 0.10 -0.04 7.03 7.54 1fv3A1 ASN 1049 HD22 0.23 0.02 0.02 -0.04 7.74 7.96 1fv3A1 GLY 1050 H -0.40 0.06 -0.43 -0.55 8.43 7.11 1fv3A1 GLY 1050 HA2 -0.25 -0.07 0.14 -0.51 4.01 3.32 1fv3A1 GLY 1050 HA3 -0.12 0.11 0.38 -0.51 4.01 3.87 1fv3A1 VAL 1051 H -0.16 0.41 -0.18 -0.55 8.24 7.76 1fv3A1 VAL 1051 HA 0.03 0.15 0.89 -0.75 4.13 4.44 1fv3A1 VAL 1051 HB -0.14 0.16 0.06 -0.04 2.12 2.15 1fv3A1 VAL 1051 HG13 -0.06 -0.03 -0.19 -0.04 0.97 0.65 1fv3A1 VAL 1051 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 1fv3A1 LEU 1052 H -0.02 0.17 0.14 -0.55 8.37 8.11 1fv3A1 LEU 1052 HA -0.52 0.09 0.68 -0.75 4.35 3.85 1fv3A1 LEU 1052 HB2 -0.23 -0.04 0.06 -0.04 1.64 1.39 1fv3A1 LEU 1052 HB3 -0.12 0.01 0.20 -0.04 1.64 1.68 1fv3A1 LEU 1052 HG -0.19 0.04 -0.25 -0.04 1.64 1.20 1fv3A1 LEU 1052 HD13 -0.53 0.02 -0.04 -0.04 0.93 0.33 1fv3A1 LEU 1052 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1fv3A1 MET 1053 H -0.34 0.78 0.58 -0.55 8.47 8.95 1fv3A1 MET 1053 HA -0.13 0.16 0.84 -0.75 4.52 4.63 1fv3A1 MET 1053 HB2 -0.40 0.02 -0.03 -0.04 2.15 1.69 1fv3A1 MET 1053 HB3 -0.50 -0.02 0.00 -0.04 2.03 1.48 1fv3A1 MET 1053 HG2 -0.41 -0.02 -0.04 -0.04 2.63 2.12 1fv3A1 MET 1053 HG3 -0.81 -0.01 -0.13 -0.04 2.56 1.57 1fv3A1 MET 1053 HE3 -0.09 0.01 0.03 -0.04 2.10 2.01 1fv3A1 GLY 1054 H -0.23 0.48 0.40 -0.55 8.43 8.53 1fv3A1 GLY 1054 HA2 -0.04 0.19 0.66 -0.51 4.01 4.31 1fv3A1 GLY 1054 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1fv3A1 SER 1055 H -0.03 0.34 0.27 -0.55 8.46 8.49 1fv3A1 SER 1055 HA -0.08 0.22 0.84 -0.75 4.49 4.72 1fv3A1 SER 1055 HB2 -0.08 0.01 0.06 -0.04 3.95 3.90 1fv3A1 SER 1055 HB3 -0.14 0.01 -0.27 -0.04 3.93 3.49 1fv3A1 ALA 1056 H -0.01 0.56 0.39 -0.55 8.40 8.80 1fv3A1 ALA 1056 HA 0.01 0.11 0.70 -0.75 4.34 4.41 1fv3A1 ALA 1056 HB3 0.05 0.04 -0.05 -0.04 1.41 1.40 1fv3A1 GLU 1057 H 0.02 0.18 0.18 -0.55 8.60 8.42 1fv3A1 GLU 1057 HA 0.02 0.05 0.56 -0.75 4.29 4.16 1fv3A1 GLU 1057 HB2 0.02 -0.01 0.20 -0.04 2.09 2.25 1fv3A1 GLU 1057 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1fv3A1 GLU 1057 HG2 0.01 0.02 0.03 -0.04 2.34 2.37 1fv3A1 GLU 1057 HG3 0.01 0.04 0.04 -0.04 2.34 2.40 1fv3A1 ILE 1058 H 0.04 0.53 0.39 -0.55 8.25 8.66 1fv3A1 ILE 1058 HA 0.06 0.20 0.80 -0.75 4.18 4.49 1fv3A1 ILE 1058 HB 0.10 -0.01 0.00 -0.04 1.89 1.94 1fv3A1 ILE 1058 HG12 0.05 -0.04 -0.29 -0.04 1.49 1.16 1fv3A1 ILE 1058 HG13 0.07 0.10 -0.43 -0.04 1.21 0.92 1fv3A1 ILE 1058 HG23 0.09 0.02 -0.24 -0.04 0.93 0.77 1fv3A1 ILE 1058 HD13 0.09 -0.04 -0.44 -0.04 0.88 0.44 1fv3A1 THR 1059 H 0.04 0.06 0.00 -0.55 8.28 7.83 1fv3A1 THR 1059 HA 0.05 0.19 0.55 -0.75 4.39 4.43 1fv3A1 THR 1059 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 1fv3A1 THR 1059 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1fv3A1 GLY 1060 H 0.06 0.24 0.23 -0.55 8.43 8.41 1fv3A1 GLY 1060 HA2 0.04 -0.05 0.25 -0.51 4.01 3.74 1fv3A1 GLY 1060 HA3 0.04 0.23 0.95 -0.51 4.01 4.72 1fv3A1 LEU 1061 H 0.07 0.37 0.08 -0.55 8.37 8.34 1fv3A1 LEU 1061 HA 0.05 0.13 0.83 -0.75 4.35 4.61 1fv3A1 LEU 1061 HB2 0.06 -0.03 -0.13 -0.04 1.64 1.51 1fv3A1 LEU 1061 HB3 0.05 0.00 -0.08 -0.04 1.64 1.57 1fv3A1 LEU 1061 HG 0.09 0.07 0.09 -0.04 1.64 1.84 1fv3A1 LEU 1061 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.78 1fv3A1 LEU 1061 HD23 0.06 -0.07 -0.15 -0.04 0.89 0.69 1fv3A1 GLY 1062 H 0.07 0.19 0.17 -0.55 8.43 8.31 1fv3A1 GLY 1062 HA2 0.17 0.18 0.88 -0.51 4.01 4.73 1fv3A1 GLY 1062 HA3 0.13 0.03 0.24 -0.51 4.01 3.90 1fv3A1 ALA 1063 H 0.18 0.22 0.15 -0.55 8.40 8.41 1fv3A1 ALA 1063 HA -0.41 0.14 0.42 -0.75 4.34 3.74 1fv3A1 ALA 1063 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 1fv3A1 ILE 1064 H -0.18 0.67 0.32 -0.55 8.25 8.51 1fv3A1 ILE 1064 HA -0.03 0.03 0.99 -0.75 4.18 4.42 1fv3A1 ILE 1064 HB -0.05 0.35 0.28 -0.04 1.89 2.43 1fv3A1 ILE 1064 HG12 0.03 -0.11 -0.34 -0.04 1.49 1.03 1fv3A1 ILE 1064 HG13 0.07 0.12 -0.06 -0.04 1.21 1.30 1fv3A1 ILE 1064 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1fv3A1 ILE 1064 HD13 0.12 0.02 -0.17 -0.04 0.88 0.81 1fv3A1 ARG 1065 H -0.05 0.18 0.07 -0.55 8.46 8.11 1fv3A1 ARG 1065 HA -0.04 0.17 0.88 -0.75 4.34 4.60 1fv3A1 ARG 1065 HB2 -0.07 -0.02 -0.04 -0.04 1.90 1.73 1fv3A1 ARG 1065 HB3 -0.04 -0.02 0.19 -0.04 1.80 1.89 1fv3A1 ARG 1065 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.47 1fv3A1 ARG 1065 HG3 0.01 0.04 -0.01 -0.04 1.67 1.66 1fv3A1 ARG 1065 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1fv3A1 ARG 1065 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1fv3A1 GLU 1066 H -0.03 0.21 0.03 -0.55 8.60 8.27 1fv3A1 GLU 1066 HA -0.06 0.22 1.22 -0.75 4.29 4.92 1fv3A1 GLU 1066 HB2 -0.16 0.35 0.40 -0.04 2.09 2.64 1fv3A1 GLU 1066 HB3 -0.13 0.32 0.10 -0.04 1.99 2.24 1fv3A1 GLU 1066 HG2 -0.15 -0.22 0.03 -0.04 2.34 1.96 1fv3A1 GLU 1066 HG3 -0.06 -0.08 -0.25 -0.04 2.34 1.91 1fv3A1 ASP 1067 H -0.12 0.27 0.44 -0.55 8.40 8.44 1fv3A1 ASP 1067 HA -0.06 -0.01 0.48 -0.75 4.63 4.28 1fv3A1 ASP 1067 HB2 -0.11 -0.21 0.23 -0.04 2.71 2.58 1fv3A1 ASP 1067 HB3 -0.13 0.26 0.11 -0.04 2.70 2.89 1fv3A1 ASN 1068 H -0.05 0.09 0.20 -0.55 8.53 8.22 1fv3A1 ASN 1068 HA -0.15 0.25 0.79 -0.75 4.76 4.91 1fv3A1 ASN 1068 HB2 -0.27 -0.01 0.16 -0.04 2.88 2.72 1fv3A1 ASN 1068 HB3 -0.18 0.04 0.15 -0.04 2.79 2.76 1fv3A1 ASN 1068 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1fv3A1 ASN 1068 HD22 -0.05 0.05 0.03 -0.04 7.74 7.74 1fv3A1 ASN 1069 H -0.07 0.07 -0.32 -0.55 8.53 7.66 1fv3A1 ASN 1069 HA 0.00 0.47 1.13 -0.75 4.76 5.61 1fv3A1 ASN 1069 HB2 -0.02 -0.09 -0.00 -0.04 2.88 2.73 1fv3A1 ASN 1069 HB3 0.01 0.03 -0.10 -0.04 2.79 2.69 1fv3A1 ASN 1069 HD21 0.10 0.02 -0.09 -0.04 7.03 7.02 1fv3A1 ASN 1069 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 1fv3A1 ILE 1070 H -0.00 0.45 0.34 -0.55 8.25 8.49 1fv3A1 ILE 1070 HA -0.17 0.18 0.82 -0.75 4.18 4.26 1fv3A1 ILE 1070 HB 0.07 -0.08 0.11 -0.04 1.89 1.95 1fv3A1 ILE 1070 HG12 0.06 0.03 -0.12 -0.04 1.49 1.42 1fv3A1 ILE 1070 HG13 0.29 -0.04 -0.09 -0.04 1.21 1.33 1fv3A1 ILE 1070 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.62 1fv3A1 ILE 1070 HD13 0.18 0.01 -0.08 -0.04 0.88 0.95 1fv3A1 THR 1071 H -0.21 0.69 0.26 -0.55 8.28 8.48 1fv3A1 THR 1071 HA -0.10 0.26 1.29 -0.75 4.39 5.09 1fv3A1 THR 1071 HB -0.14 0.01 0.08 -0.04 4.32 4.23 1fv3A1 THR 1071 HG23 -0.12 0.00 -0.31 -0.04 1.22 0.75 1fv3A1 LEU 1072 H -0.10 0.81 0.36 -0.55 8.37 8.89 1fv3A1 LEU 1072 HA -0.13 0.32 1.00 -0.75 4.35 4.79 1fv3A1 LEU 1072 HB2 -0.09 -0.01 0.25 -0.04 1.64 1.76 1fv3A1 LEU 1072 HB3 -0.08 0.00 0.04 -0.04 1.64 1.56 1fv3A1 LEU 1072 HG -0.24 0.08 -0.02 -0.04 1.64 1.43 1fv3A1 LEU 1072 HD13 -0.39 -0.01 -0.34 -0.04 0.93 0.15 1fv3A1 LEU 1072 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 1fv3A1 LYS 1073 H -0.07 0.59 0.17 -0.55 8.42 8.55 1fv3A1 LYS 1073 HA -0.06 0.12 0.58 -0.75 4.32 4.21 1fv3A1 LYS 1073 HB2 -0.10 0.09 0.06 -0.04 1.87 1.87 1fv3A1 LYS 1073 HB3 -0.10 -0.14 -0.46 -0.04 1.79 1.06 1fv3A1 LYS 1073 HG2 -0.06 0.20 -0.55 -0.04 1.46 1.01 1fv3A1 LYS 1073 HG3 -0.09 0.01 -0.11 -0.04 1.46 1.22 1fv3A1 LYS 1073 HD2 -0.10 -0.07 -0.28 -0.04 1.69 1.20 1fv3A1 LYS 1073 HD3 -0.07 -0.04 -0.33 -0.04 1.68 1.20 1fv3A1 LYS 1073 HE2 -0.14 -0.03 -0.14 -0.04 2.99 2.64 1fv3A1 LYS 1073 HE3 -0.09 -0.06 -0.11 -0.04 2.99 2.69 1fv3A1 LEU 1074 H -0.05 0.21 0.10 -0.55 8.37 8.09 1fv3A1 LEU 1074 HA 0.07 0.31 0.69 -0.75 4.35 4.67 1fv3A1 LEU 1074 HB2 -0.09 -0.03 -0.04 -0.04 1.64 1.44 1fv3A1 LEU 1074 HB3 -0.11 -0.05 -0.11 -0.04 1.64 1.33 1fv3A1 LEU 1074 HG -0.06 0.04 -0.23 -0.04 1.64 1.35 1fv3A1 LEU 1074 HD13 -0.15 -0.00 -0.33 -0.04 0.93 0.40 1fv3A1 LEU 1074 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.71 1fv3A1 ASP 1075 H 0.10 0.43 0.19 -0.55 8.40 8.57 1fv3A1 ASP 1075 HA -0.03 0.12 0.88 -0.75 4.63 4.85 1fv3A1 ASP 1075 HB2 -0.02 0.14 -0.30 -0.04 2.71 2.48 1fv3A1 ASP 1075 HB3 0.01 -0.13 0.12 -0.04 2.70 2.65 1fv3A1 ARG 1076 H -0.04 0.19 0.09 -0.55 8.46 8.14 1fv3A1 ARG 1076 HA -0.04 0.04 0.23 -0.75 4.34 3.82 1fv3A1 ARG 1076 HB2 -0.02 -0.08 0.04 -0.04 1.90 1.80 1fv3A1 ARG 1076 HB3 0.01 0.16 0.16 -0.04 1.80 2.08 1fv3A1 ARG 1076 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.63 1fv3A1 ARG 1076 HG3 0.01 0.10 0.18 -0.04 1.67 1.92 1fv3A1 ARG 1076 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 1fv3A1 ARG 1076 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1fv3A1 CYS 1077 H -0.13 0.07 -0.33 -0.55 8.50 7.57 1fv3A1 CYS 1077 HA -0.27 0.14 0.57 -0.75 4.58 4.26 1fv3A1 CYS 1077 HB2 -0.82 0.01 -0.16 -0.04 2.97 1.96 1fv3A1 CYS 1077 HB3 -0.40 0.03 -0.09 -0.04 2.97 2.47 1fv3A1 ASN 1078 H -0.20 0.17 0.09 -0.55 8.53 8.04 1fv3A1 ASN 1078 HA -0.10 0.12 0.30 -0.75 4.76 4.32 1fv3A1 ASN 1078 HB2 0.05 -0.02 0.16 -0.04 2.88 3.03 1fv3A1 ASN 1078 HB3 0.24 0.01 -0.01 -0.04 2.79 2.99 1fv3A1 ASN 1078 HD21 0.06 0.01 0.00 -0.04 7.03 7.07 1fv3A1 ASN 1078 HD22 0.17 0.01 0.05 -0.04 7.74 7.92 1fv3A1 ASN 1079 H -0.76 0.06 -0.10 -0.55 8.53 7.19 1fv3A1 ASN 1079 HA -0.76 0.08 0.50 -0.75 4.76 3.82 1fv3A1 ASN 1079 HB2 -2.07 0.06 0.08 -0.04 2.88 0.91 1fv3A1 ASN 1079 HB3 -0.81 0.04 0.16 -0.04 2.79 2.14 1fv3A1 ASN 1079 HD21 -0.51 0.06 -0.10 -0.04 7.03 6.45 1fv3A1 ASN 1079 HD22 -0.57 0.08 -0.00 -0.04 7.74 7.21 1fv3A1 ASN 1080 H -0.14 0.19 0.24 -0.55 8.53 8.27 1fv3A1 ASN 1080 HA -0.13 0.16 0.35 -0.75 4.76 4.39 1fv3A1 ASN 1080 HB2 -0.03 -0.03 0.18 -0.04 2.88 2.95 1fv3A1 ASN 1080 HB3 -0.03 0.00 0.01 -0.04 2.79 2.73 1fv3A1 ASN 1080 HD21 -0.03 -0.02 0.06 -0.04 7.03 7.00 1fv3A1 ASN 1080 HD22 -0.03 0.01 0.09 -0.04 7.74 7.77 1fv3A1 ASN 1081 H -0.19 -0.11 -0.66 -0.55 8.53 7.02 1fv3A1 ASN 1081 HA -0.00 0.23 0.79 -0.75 4.76 5.03 1fv3A1 ASN 1081 HB2 -0.07 -0.07 -0.01 -0.04 2.88 2.68 1fv3A1 ASN 1081 HB3 0.05 0.03 0.01 -0.04 2.79 2.85 1fv3A1 ASN 1081 HD21 0.06 0.03 -0.06 -0.04 7.03 7.02 1fv3A1 ASN 1081 HD22 0.06 -0.06 -0.04 -0.04 7.74 7.65 1fv3A1 GLN 1082 H -0.26 0.25 -0.07 -0.55 8.47 7.84 1fv3A1 GLN 1082 HA -0.23 -0.00 0.31 -0.75 4.36 3.68 1fv3A1 GLN 1082 HB2 -0.35 0.05 0.07 -0.04 2.15 1.88 1fv3A1 GLN 1082 HB3 -0.21 0.06 -0.17 -0.04 2.02 1.66 1fv3A1 GLN 1082 HG2 -0.31 -0.11 0.05 -0.04 2.40 1.98 1fv3A1 GLN 1082 HG3 -0.34 -0.03 0.00 -0.04 2.39 1.98 1fv3A1 GLN 1082 HE21 -0.10 0.10 0.02 -0.04 6.97 6.96 1fv3A1 GLN 1082 HE22 -0.11 -0.10 0.00 -0.04 7.69 7.44 1fv3A1 TYR 1083 H -0.39 0.22 0.29 -0.55 8.29 7.86 1fv3A1 TYR 1083 HA -0.16 0.30 0.72 -0.75 4.56 4.67 1fv3A1 TYR 1083 HB2 -0.25 -0.01 0.13 -0.04 3.06 2.90 1fv3A1 TYR 1083 HB3 -0.11 0.03 0.09 -0.04 2.98 2.94 1fv3A1 TYR 1083 HD2 0.10 0.16 -0.14 -0.04 7.15 7.23 1fv3A1 TYR 1083 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 1fv3A1 VAL 1084 H -0.07 0.51 0.38 -0.55 8.24 8.52 1fv3A1 VAL 1084 HA 0.03 0.21 0.43 -0.75 4.13 4.04 1fv3A1 VAL 1084 HB 0.05 -0.00 0.11 -0.04 2.12 2.23 1fv3A1 VAL 1084 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 1fv3A1 VAL 1084 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 1fv3A1 SER 1085 H 0.01 0.42 0.28 -0.55 8.46 8.62 1fv3A1 SER 1085 HA 0.20 0.39 1.10 -0.75 4.49 5.43 1fv3A1 SER 1085 HB2 -0.44 -0.03 0.02 -0.04 3.95 3.46 1fv3A1 SER 1085 HB3 0.34 0.03 -0.06 -0.04 3.93 4.20 1fv3A1 ILE 1086 H 0.27 0.65 0.32 -0.55 8.25 8.94 1fv3A1 ILE 1086 HA 0.46 0.38 0.89 -0.75 4.18 5.15 1fv3A1 ILE 1086 HB 0.12 -0.06 0.07 -0.04 1.89 1.99 1fv3A1 ILE 1086 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.38 1fv3A1 ILE 1086 HG13 0.13 0.02 -0.64 -0.04 1.21 0.68 1fv3A1 ILE 1086 HG23 0.14 -0.02 -0.14 -0.04 0.93 0.87 1fv3A1 ILE 1086 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1fv3A1 ASP 1087 H 0.54 0.49 0.25 -0.55 8.40 9.14 1fv3A1 ASP 1087 HA 0.20 0.11 0.96 -0.75 4.63 5.14 1fv3A1 ASP 1087 HB2 -0.05 0.01 -0.12 -0.04 2.71 2.50 1fv3A1 ASP 1087 HB3 0.01 0.01 0.00 -0.04 2.70 2.68 1fv3A1 LYS 1088 H 0.15 0.21 0.19 -0.55 8.42 8.41 1fv3A1 LYS 1088 HA 0.16 0.33 0.43 -0.75 4.32 4.49 1fv3A1 LYS 1088 HB2 0.24 0.05 -0.11 -0.04 1.87 2.01 1fv3A1 LYS 1088 HB3 0.19 0.01 0.15 -0.04 1.79 2.10 1fv3A1 LYS 1088 HG2 0.02 -0.12 -0.11 -0.04 1.46 1.20 1fv3A1 LYS 1088 HG3 -0.10 0.04 -0.09 -0.04 1.46 1.27 1fv3A1 LYS 1088 HD2 0.34 -0.01 -0.01 -0.04 1.69 1.98 1fv3A1 LYS 1088 HD3 0.13 0.08 0.09 -0.04 1.68 1.94 1fv3A1 LYS 1088 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1fv3A1 LYS 1088 HE3 0.14 0.04 0.00 -0.04 2.99 3.13 1fv3A1 PHE 1089 H 0.34 0.01 -0.14 -0.55 8.34 7.99 1fv3A1 PHE 1089 HA 0.20 0.18 0.53 -0.75 4.62 4.77 1fv3A1 PHE 1089 HB2 0.11 0.01 -0.01 -0.04 3.15 3.22 1fv3A1 PHE 1089 HB3 0.10 -0.11 0.03 -0.04 3.06 3.04 1fv3A1 PHE 1089 HD2 0.07 -0.02 -0.15 -0.04 7.28 7.13 1fv3A1 PHE 1089 HE2 0.11 -0.02 -0.17 -0.04 7.38 7.26 1fv3A1 PHE 1089 HZ 0.52 -0.02 -0.16 -0.04 7.32 7.62 1fv3A1 ARG 1090 H -0.72 0.37 0.37 -0.55 8.46 7.94 1fv3A1 ARG 1090 HA -0.23 0.16 1.03 -0.75 4.34 4.55 1fv3A1 ARG 1090 HB2 -0.03 0.21 -0.25 -0.04 1.90 1.79 1fv3A1 ARG 1090 HB3 -0.16 -0.07 0.10 -0.04 1.80 1.62 1fv3A1 ARG 1090 HG2 -1.01 -0.09 -0.13 -0.04 1.67 0.40 1fv3A1 ARG 1090 HG3 -0.35 0.16 0.21 -0.04 1.67 1.65 1fv3A1 ARG 1090 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1fv3A1 ARG 1090 HD3 0.12 0.03 -0.07 -0.04 3.22 3.26 1fv3A1 ILE 1091 H -0.26 0.53 0.41 -0.55 8.25 8.39 1fv3A1 ILE 1091 HA -0.11 0.37 1.21 -0.75 4.18 4.90 1fv3A1 ILE 1091 HB 0.03 -0.13 0.11 -0.04 1.89 1.86 1fv3A1 ILE 1091 HG12 -0.20 -0.14 -0.53 -0.04 1.49 0.58 1fv3A1 ILE 1091 HG13 0.16 -0.03 -0.12 -0.04 1.21 1.18 1fv3A1 ILE 1091 HG23 0.17 0.03 -0.05 -0.04 0.93 1.03 1fv3A1 ILE 1091 HD13 0.28 0.02 -0.10 -0.04 0.88 1.04 1fv3A1 PHE 1092 H 0.19 0.66 0.47 -0.55 8.34 9.10 1fv3A1 PHE 1092 HA 0.02 0.21 1.17 -0.75 4.62 5.27 1fv3A1 PHE 1092 HB2 -0.02 -0.07 0.15 -0.04 3.15 3.16 1fv3A1 PHE 1092 HB3 -0.01 0.05 0.01 -0.04 3.06 3.08 1fv3A1 PHE 1092 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.11 1fv3A1 PHE 1092 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.26 1fv3A1 PHE 1092 HZ 0.04 0.03 -0.09 -0.04 7.32 7.26 1fv3A1 CYS 1093 H 0.22 0.77 0.30 -0.55 8.50 9.24 1fv3A1 CYS 1093 HA 0.24 0.20 0.88 -0.75 4.58 5.15 1fv3A1 CYS 1093 HB2 0.27 0.02 0.26 -0.04 2.97 3.48 1fv3A1 CYS 1093 HB3 0.25 -0.02 0.09 -0.04 2.97 3.25 1fv3A1 LYS 1094 H 0.18 0.23 -0.51 -0.55 8.42 7.77 1fv3A1 LYS 1094 HA 0.11 0.08 0.08 -0.75 4.32 3.83 1fv3A1 LYS 1094 HB2 0.08 -0.04 0.15 -0.04 1.87 2.02 1fv3A1 LYS 1094 HB3 0.13 0.06 -0.16 -0.04 1.79 1.78 1fv3A1 LYS 1094 HG2 -0.01 -0.07 -0.35 -0.04 1.46 0.98 1fv3A1 LYS 1094 HG3 -0.03 0.22 -0.86 -0.04 1.46 0.75 1fv3A1 LYS 1094 HD2 0.06 0.01 -0.08 -0.04 1.69 1.65 1fv3A1 LYS 1094 HD3 0.04 -0.01 -0.15 -0.04 1.68 1.52 1fv3A1 LYS 1094 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.77 1fv3A1 LYS 1094 HE3 -0.07 -0.10 -0.14 -0.04 2.99 2.63 1fv3A1 ALA 1095 H 0.02 0.12 -0.08 -0.55 8.40 7.92 1fv3A1 ALA 1095 HA -0.09 0.01 0.48 -0.75 4.34 3.99 1fv3A1 ALA 1095 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.29 1fv3A1 LEU 1096 H -0.16 0.13 0.07 -0.55 8.37 7.86 1fv3A1 LEU 1096 HA -0.15 0.09 0.53 -0.75 4.35 4.08 1fv3A1 LEU 1096 HB2 -0.30 -0.03 -0.12 -0.04 1.64 1.16 1fv3A1 LEU 1096 HB3 -0.28 -0.05 -0.06 -0.04 1.64 1.21 1fv3A1 LEU 1096 HG -0.41 0.11 -0.06 -0.04 1.64 1.24 1fv3A1 LEU 1096 HD13 -0.90 0.01 -0.15 -0.04 0.93 -0.16 1fv3A1 LEU 1096 HD23 -0.56 0.00 -0.15 -0.04 0.89 0.14 1fv3A1 ASN 1097 H -0.11 0.08 0.09 -0.55 8.53 8.04 1fv3A1 ASN 1097 HA -0.05 0.27 0.69 -0.75 4.76 4.92 1fv3A1 ASN 1097 HB2 -0.05 0.00 0.10 -0.04 2.88 2.90 1fv3A1 ASN 1097 HB3 -0.04 0.13 0.03 -0.04 2.79 2.87 1fv3A1 ASN 1097 HD21 -0.04 0.04 -0.03 -0.04 7.03 6.95 1fv3A1 ASN 1097 HD22 -0.03 0.10 -0.01 -0.04 7.74 7.75 1fv3A1 PRO 1098 HA -0.31 0.09 0.35 -0.51 4.44 4.06 1fv3A1 PRO 1098 HB2 -0.03 0.03 0.04 -0.04 2.28 2.29 1fv3A1 PRO 1098 HB3 -0.02 0.14 0.07 -0.04 2.02 2.17 1fv3A1 PRO 1098 HG2 0.05 0.10 0.07 -0.04 2.03 2.20 1fv3A1 PRO 1098 HG3 0.18 0.08 0.04 -0.04 2.03 2.29 1fv3A1 PRO 1098 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 1fv3A1 PRO 1098 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1fv3A1 LYS 1099 H -0.07 0.15 -0.18 -0.55 8.42 7.77 1fv3A1 LYS 1099 HA -0.06 0.13 0.49 -0.75 4.32 4.13 1fv3A1 LYS 1099 HB2 -0.05 -0.02 0.03 -0.04 1.87 1.80 1fv3A1 LYS 1099 HB3 -0.05 0.04 0.03 -0.04 1.79 1.78 1fv3A1 LYS 1099 HG2 -0.03 0.05 0.02 -0.04 1.46 1.46 1fv3A1 LYS 1099 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.34 1fv3A1 LYS 1099 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1fv3A1 LYS 1099 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 1fv3A1 LYS 1099 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1fv3A1 LYS 1099 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1fv3A1 GLU 1100 H -0.11 0.11 -0.43 -0.55 8.60 7.62 1fv3A1 GLU 1100 HA -0.11 0.07 0.52 -0.75 4.29 4.02 1fv3A1 GLU 1100 HB2 -0.16 0.04 0.17 -0.04 2.09 2.10 1fv3A1 GLU 1100 HB3 -0.22 0.04 -0.09 -0.04 1.99 1.68 1fv3A1 GLU 1100 HG2 -0.13 0.06 -0.05 -0.04 2.34 2.18 1fv3A1 GLU 1100 HG3 -0.09 -0.01 -0.05 -0.04 2.34 2.14 1fv3A1 ILE 1101 H -0.22 0.57 -0.04 -0.55 8.25 8.02 1fv3A1 ILE 1101 HA -0.19 0.03 0.34 -0.75 4.18 3.60 1fv3A1 ILE 1101 HB -0.41 0.01 0.14 -0.04 1.89 1.59 1fv3A1 ILE 1101 HG12 -0.40 -0.02 -0.18 -0.04 1.49 0.85 1fv3A1 ILE 1101 HG13 -0.37 0.13 -0.45 -0.04 1.21 0.49 1fv3A1 ILE 1101 HG23 -0.54 0.01 -0.20 -0.04 0.93 0.16 1fv3A1 ILE 1101 HD13 -1.13 -0.00 -0.23 -0.04 0.88 -0.53 1fv3A1 GLU 1102 H -0.11 0.94 0.03 -0.55 8.60 8.91 1fv3A1 GLU 1102 HA 0.06 0.04 0.40 -0.75 4.29 4.04 1fv3A1 GLU 1102 HB2 -0.03 0.06 0.13 -0.04 2.09 2.21 1fv3A1 GLU 1102 HB3 -0.04 0.02 0.11 -0.04 1.99 2.03 1fv3A1 GLU 1102 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1fv3A1 GLU 1102 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.11 1fv3A1 LYS 1103 H -0.07 0.31 -0.48 -0.55 8.42 7.62 1fv3A1 LYS 1103 HA -0.07 0.03 0.34 -0.75 4.32 3.86 1fv3A1 LYS 1103 HB2 -0.06 0.02 0.08 -0.04 1.87 1.87 1fv3A1 LYS 1103 HB3 -0.08 0.13 0.06 -0.04 1.79 1.85 1fv3A1 LYS 1103 HG2 -0.07 -0.10 -0.15 -0.04 1.46 1.10 1fv3A1 LYS 1103 HG3 -0.08 0.03 -0.11 -0.04 1.46 1.26 1fv3A1 LYS 1103 HD2 -0.06 0.03 0.00 -0.04 1.69 1.61 1fv3A1 LYS 1103 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.52 1fv3A1 LYS 1103 HE2 -0.07 0.04 -0.03 -0.04 2.99 2.88 1fv3A1 LYS 1103 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.90 1fv3A1 LEU 1104 H -0.07 0.41 -0.25 -0.55 8.37 7.92 1fv3A1 LEU 1104 HA -0.11 0.05 0.48 -0.75 4.35 4.01 1fv3A1 LEU 1104 HB2 -0.07 -0.02 0.02 -0.04 1.64 1.53 1fv3A1 LEU 1104 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 1fv3A1 LEU 1104 HG 0.27 0.03 -0.36 -0.04 1.64 1.54 1fv3A1 LEU 1104 HD13 0.21 -0.00 -0.03 -0.04 0.93 1.07 1fv3A1 LEU 1104 HD23 0.28 -0.02 -0.12 -0.04 0.89 0.98 1fv3A1 TYR 1105 H 0.04 0.52 -0.18 -0.55 8.29 8.12 1fv3A1 TYR 1105 HA -0.69 0.04 0.41 -0.75 4.56 3.57 1fv3A1 TYR 1105 HB2 -0.10 -0.06 -0.02 -0.04 3.06 2.84 1fv3A1 TYR 1105 HB3 -0.11 0.13 0.12 -0.04 2.98 3.09 1fv3A1 TYR 1105 HD2 -0.29 -0.01 -0.06 -0.04 7.15 6.74 1fv3A1 TYR 1105 HE2 0.12 0.06 0.00 -0.04 6.85 6.99 1fv3A1 THR 1106 H -0.11 0.52 -0.06 -0.55 8.28 8.08 1fv3A1 THR 1106 HA -0.28 0.08 0.31 -0.75 4.39 3.75 1fv3A1 THR 1106 HB -0.13 -0.02 0.05 -0.04 4.32 4.19 1fv3A1 THR 1106 HG23 -0.17 0.03 0.03 -0.04 1.22 1.07 1fv3A1 SER 1107 H -0.16 0.26 -0.68 -0.55 8.46 7.33 1fv3A1 SER 1107 HA -0.13 0.00 0.29 -0.75 4.49 3.89 1fv3A1 SER 1107 HB2 -0.23 -0.11 0.06 -0.04 3.95 3.63 1fv3A1 SER 1107 HB3 -0.21 0.25 0.14 -0.04 3.93 4.07 1fv3A1 TYR 1108 H 0.02 0.33 -0.54 -0.55 8.29 7.54 1fv3A1 TYR 1108 HA -0.01 0.09 0.53 -0.75 4.56 4.41 1fv3A1 TYR 1108 HB2 0.35 0.18 0.04 -0.04 3.06 3.59 1fv3A1 TYR 1108 HB3 0.08 -0.04 -0.02 -0.04 2.98 2.96 1fv3A1 TYR 1108 HD2 -0.11 0.03 0.03 -0.04 7.15 7.06 1fv3A1 TYR 1108 HE2 -0.00 -0.07 -0.09 -0.04 6.85 6.64 1fv3A1 LEU 1109 H 0.02 0.21 -0.39 -0.55 8.37 7.66 1fv3A1 LEU 1109 HA -0.02 0.19 0.50 -0.75 4.35 4.26 1fv3A1 LEU 1109 HB2 -0.06 0.04 0.18 -0.04 1.64 1.76 1fv3A1 LEU 1109 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 1fv3A1 LEU 1109 HG 0.04 0.07 0.02 -0.04 1.64 1.72 1fv3A1 LEU 1109 HD13 -0.18 0.02 -0.12 -0.04 0.93 0.60 1fv3A1 LEU 1109 HD23 0.16 0.03 -0.13 -0.04 0.89 0.91 1fv3A1 SER 1110 H -0.03 0.35 -0.14 -0.55 8.46 8.10 1fv3A1 SER 1110 HA -0.01 0.07 0.79 -0.75 4.49 4.58 1fv3A1 SER 1110 HB2 -0.02 0.08 0.05 -0.04 3.95 4.01 1fv3A1 SER 1110 HB3 -0.00 0.04 0.18 -0.04 3.93 4.10 1fv3A1 ILE 1111 H -0.00 0.22 0.19 -0.55 8.25 8.11 1fv3A1 ILE 1111 HA 0.02 0.15 0.36 -0.75 4.18 3.96 1fv3A1 ILE 1111 HB -0.00 -0.04 -0.07 -0.04 1.89 1.74 1fv3A1 ILE 1111 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.47 1fv3A1 ILE 1111 HG13 -0.01 0.10 0.14 -0.04 1.21 1.40 1fv3A1 ILE 1111 HG23 -0.01 -0.00 0.04 -0.04 0.93 0.92 1fv3A1 ILE 1111 HD13 -0.01 -0.05 0.12 -0.04 0.88 0.90 1fv3A1 THR 1112 H 0.04 0.04 -0.45 -0.55 8.28 7.37 1fv3A1 THR 1112 HA -0.04 0.02 0.38 -0.75 4.39 3.99 1fv3A1 THR 1112 HB 0.02 -0.06 0.08 -0.04 4.32 4.33 1fv3A1 THR 1112 HG23 0.29 0.03 -0.05 -0.04 1.22 1.44 1fv3A1 PHE 1113 H 0.20 0.33 -0.40 -0.55 8.34 7.91 1fv3A1 PHE 1113 HA -0.03 0.11 1.03 -0.75 4.62 4.98 1fv3A1 PHE 1113 HB2 -0.07 0.07 0.04 -0.04 3.15 3.15 1fv3A1 PHE 1113 HB3 -0.03 0.07 -0.06 -0.04 3.06 2.99 1fv3A1 PHE 1113 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 1fv3A1 PHE 1113 HE2 -0.24 -0.05 -0.06 -0.04 7.38 6.98 1fv3A1 PHE 1113 HZ -0.19 -0.06 -0.04 -0.04 7.32 6.99 1fv3A1 LEU 1114 H 0.00 0.34 0.21 -0.55 8.37 8.38 1fv3A1 LEU 1114 HA 0.01 0.20 0.74 -0.75 4.35 4.55 1fv3A1 LEU 1114 HB2 -0.13 -0.05 -0.04 -0.04 1.64 1.38 1fv3A1 LEU 1114 HB3 -0.11 0.03 -0.03 -0.04 1.64 1.49 1fv3A1 LEU 1114 HG -0.09 -0.02 -0.27 -0.04 1.64 1.22 1fv3A1 LEU 1114 HD13 -0.15 -0.00 -0.30 -0.04 0.93 0.45 1fv3A1 LEU 1114 HD23 -0.04 0.03 -0.22 -0.04 0.89 0.62 1fv3A1 ARG 1115 H 0.01 0.22 0.09 -0.55 8.46 8.23 1fv3A1 ARG 1115 HA -0.01 0.18 1.08 -0.75 4.34 4.84 1fv3A1 ARG 1115 HB2 0.03 -0.01 -0.07 -0.04 1.90 1.81 1fv3A1 ARG 1115 HB3 -0.15 -0.02 -0.19 -0.04 1.80 1.40 1fv3A1 ARG 1115 HG2 -0.03 0.01 -0.59 -0.04 1.67 1.02 1fv3A1 ARG 1115 HG3 0.04 -0.01 -0.13 -0.04 1.67 1.54 1fv3A1 ARG 1115 HD2 0.04 0.00 -0.08 -0.04 3.22 3.15 1fv3A1 ARG 1115 HD3 -0.38 0.02 -0.09 -0.04 3.22 2.73 1fv3A1 ASP 1116 H 0.02 0.71 0.16 -0.55 8.40 8.74 1fv3A1 ASP 1116 HA -0.02 0.12 0.76 -0.75 4.63 4.74 1fv3A1 ASP 1116 HB2 0.09 0.15 0.27 -0.04 2.71 3.18 1fv3A1 ASP 1116 HB3 0.00 -0.01 0.02 -0.04 2.70 2.66 1fv3A1 PHE 1117 H 0.04 0.75 0.36 -0.55 8.34 8.94 1fv3A1 PHE 1117 HA -0.11 0.15 0.36 -0.75 4.62 4.26 1fv3A1 PHE 1117 HB2 -0.35 -0.07 -0.09 -0.04 3.15 2.60 1fv3A1 PHE 1117 HB3 -0.98 -0.03 0.16 -0.04 3.06 2.17 1fv3A1 PHE 1117 HD2 -1.80 -0.02 -0.02 -0.04 7.28 5.39 1fv3A1 PHE 1117 HE2 -1.38 -0.00 -0.02 -0.04 7.38 5.93 1fv3A1 PHE 1117 HZ -1.62 0.11 0.05 -0.04 7.32 5.82 1fv3A1 TRP 1118 H -0.09 -0.03 -0.39 -0.55 7.97 6.91 1fv3A1 TRP 1118 HA -0.10 0.22 0.49 -0.75 4.62 4.48 1fv3A1 TRP 1118 HB2 0.10 -0.12 -0.03 -0.04 3.23 3.14 1fv3A1 TRP 1118 HB3 0.02 0.22 0.23 -0.04 3.23 3.66 1fv3A1 TRP 1118 HD1 0.18 -0.04 0.00 -0.04 7.22 7.32 1fv3A1 TRP 1118 HE1 0.24 0.32 -0.00 -0.04 10.20 10.71 1fv3A1 TRP 1118 HE3 -0.00 0.10 -0.32 -0.04 7.59 7.33 1fv3A1 TRP 1118 HZ2 0.20 0.00 -0.05 -0.04 7.44 7.55 1fv3A1 TRP 1118 HZ3 0.25 0.17 -0.10 -0.04 7.13 7.41 1fv3A1 TRP 1118 HH2 -0.26 -0.07 -0.10 -0.04 7.19 6.72 1fv3A1 GLY 1119 H -0.05 0.55 -0.12 -0.55 8.43 8.26 1fv3A1 GLY 1119 HA2 -1.19 0.06 0.26 -0.51 4.01 2.63 1fv3A1 GLY 1119 HA3 -0.40 0.10 0.75 -0.51 4.01 3.95 1fv3A1 ASN 1120 H 0.19 -0.08 -0.13 -0.55 8.53 7.96 1fv3A1 ASN 1120 HA 0.08 0.23 0.45 -0.75 4.76 4.77 1fv3A1 ASN 1120 HB2 0.31 -0.12 -0.03 -0.04 2.88 3.00 1fv3A1 ASN 1120 HB3 0.21 0.09 -0.03 -0.04 2.79 3.02 1fv3A1 ASN 1120 HD21 0.20 0.00 -0.11 -0.04 7.03 7.08 1fv3A1 ASN 1120 HD22 0.27 -0.03 -0.08 -0.04 7.74 7.86 1fv3A1 PRO 1121 HA 0.09 0.25 0.49 -0.51 4.44 4.77 1fv3A1 PRO 1121 HB2 0.39 -0.03 -0.07 -0.04 2.28 2.53 1fv3A1 PRO 1121 HB3 0.40 0.04 0.06 -0.04 2.02 2.48 1fv3A1 PRO 1121 HG2 0.27 -0.06 0.06 -0.04 2.03 2.26 1fv3A1 PRO 1121 HG3 -0.02 0.12 0.05 -0.04 2.03 2.15 1fv3A1 PRO 1121 HD2 0.15 0.03 0.14 -0.04 3.68 3.96 1fv3A1 PRO 1121 HD3 0.03 0.25 0.18 -0.04 3.65 4.06 1fv3A1 LEU 1122 H 0.05 0.69 0.26 -0.55 8.37 8.82 1fv3A1 LEU 1122 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1fv3A1 LEU 1122 HB2 -0.13 0.07 -0.44 -0.04 1.64 1.10 1fv3A1 LEU 1122 HB3 -0.15 -0.06 0.02 -0.04 1.64 1.40 1fv3A1 LEU 1122 HG -0.48 -0.02 -0.21 -0.04 1.64 0.88 1fv3A1 LEU 1122 HD13 -0.38 0.00 -0.23 -0.04 0.93 0.27 1fv3A1 LEU 1122 HD23 -0.78 0.02 -0.17 -0.04 0.89 -0.08 1fv3A1 ARG 1123 H 0.23 0.19 0.19 -0.55 8.46 8.52 1fv3A1 ARG 1123 HA -0.13 0.22 1.16 -0.75 4.34 4.84 1fv3A1 ARG 1123 HB2 0.03 -0.05 0.01 -0.04 1.90 1.84 1fv3A1 ARG 1123 HB3 -0.08 0.09 0.12 -0.04 1.80 1.88 1fv3A1 ARG 1123 HG2 -0.27 -0.00 -0.39 -0.04 1.67 0.96 1fv3A1 ARG 1123 HG3 -0.03 0.05 -0.10 -0.04 1.67 1.55 1fv3A1 ARG 1123 HD2 -0.15 -0.02 -0.05 -0.04 3.22 2.96 1fv3A1 ARG 1123 HD3 -0.33 0.00 -0.05 -0.04 3.22 2.80 1fv3A1 TYR 1124 H 0.07 0.39 0.14 -0.55 8.29 8.34 1fv3A1 TYR 1124 HA 0.08 0.03 0.60 -0.75 4.56 4.53 1fv3A1 TYR 1124 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 1fv3A1 TYR 1124 HB3 0.03 0.02 0.10 -0.04 2.98 3.08 1fv3A1 TYR 1124 HD2 0.05 0.05 -0.57 -0.04 7.15 6.65 1fv3A1 TYR 1124 HE2 0.05 0.08 -0.39 -0.04 6.85 6.55 1fv3A1 ASP 1125 H 0.20 0.56 0.27 -0.55 8.40 8.89 1fv3A1 ASP 1125 HA 0.04 -0.01 0.30 -0.75 4.63 4.21 1fv3A1 ASP 1125 HB2 0.03 0.14 -0.12 -0.04 2.71 2.72 1fv3A1 ASP 1125 HB3 -0.00 -0.03 0.17 -0.04 2.70 2.79 1fv3A1 THR 1126 H -0.00 0.10 -0.53 -0.55 8.28 7.30 1fv3A1 THR 1126 HA -0.12 0.13 0.88 -0.75 4.39 4.53 1fv3A1 THR 1126 HB -0.11 0.01 0.08 -0.04 4.32 4.25 1fv3A1 THR 1126 HG23 -0.05 0.15 -0.20 -0.04 1.22 1.08 1fv3A1 GLU 1127 H -0.17 0.10 0.11 -0.55 8.60 8.10 1fv3A1 GLU 1127 HA -0.11 0.36 0.70 -0.75 4.29 4.49 1fv3A1 GLU 1127 HB2 -0.11 -0.04 0.11 -0.04 2.09 2.01 1fv3A1 GLU 1127 HB3 -0.14 -0.00 0.04 -0.04 1.99 1.84 1fv3A1 GLU 1127 HG2 -0.09 -0.01 -0.12 -0.04 2.34 2.08 1fv3A1 GLU 1127 HG3 -0.09 0.01 0.09 -0.04 2.34 2.31 1fv3A1 TYR 1128 H 0.07 0.48 0.37 -0.55 8.29 8.66 1fv3A1 TYR 1128 HA 0.14 0.23 0.49 -0.75 4.56 4.66 1fv3A1 TYR 1128 HB2 0.23 -0.05 -0.06 -0.04 3.06 3.14 1fv3A1 TYR 1128 HB3 0.18 -0.07 -0.16 -0.04 2.98 2.89 1fv3A1 TYR 1128 HD2 0.24 -0.06 -0.26 -0.04 7.15 7.03 1fv3A1 TYR 1128 HE2 0.07 0.11 0.00 -0.04 6.85 7.00 1fv3A1 TYR 1129 H 0.47 0.66 0.28 -0.55 8.29 9.15 1fv3A1 TYR 1129 HA 0.20 0.28 0.95 -0.75 4.56 5.24 1fv3A1 TYR 1129 HB2 0.06 -0.06 0.11 -0.04 3.06 3.14 1fv3A1 TYR 1129 HB3 0.09 0.11 0.03 -0.04 2.98 3.17 1fv3A1 TYR 1129 HD2 0.17 0.21 -0.27 -0.04 7.15 7.22 1fv3A1 TYR 1129 HE2 0.09 0.03 -0.18 -0.04 6.85 6.75 1fv3A1 LEU 1130 H 0.08 0.21 0.18 -0.55 8.37 8.28 1fv3A1 LEU 1130 HA -0.28 0.32 0.85 -0.75 4.35 4.48 1fv3A1 LEU 1130 HB2 -0.32 -0.03 0.16 -0.04 1.64 1.41 1fv3A1 LEU 1130 HB3 -0.25 -0.02 -0.10 -0.04 1.64 1.23 1fv3A1 LEU 1130 HG -1.14 -0.01 -0.08 -0.04 1.64 0.36 1fv3A1 LEU 1130 HD13 -1.68 -0.01 -0.11 -0.04 0.93 -0.91 1fv3A1 LEU 1130 HD23 -0.73 0.06 -0.04 -0.04 0.89 0.13 1fv3A1 ILE 1131 H 0.16 0.52 0.30 -0.55 8.25 8.68 1fv3A1 ILE 1131 HA 0.18 0.25 0.61 -0.75 4.18 4.47 1fv3A1 ILE 1131 HB 0.22 -0.09 0.08 -0.04 1.89 2.06 1fv3A1 ILE 1131 HG12 0.03 0.22 0.17 -0.04 1.49 1.87 1fv3A1 ILE 1131 HG13 0.04 -0.10 -0.40 -0.04 1.21 0.71 1fv3A1 ILE 1131 HG23 0.14 0.05 -0.12 -0.04 0.93 0.96 1fv3A1 ILE 1131 HD13 -0.11 -0.00 -0.02 -0.04 0.88 0.70 1fv3A1 PRO 1132 HA -0.71 0.25 0.76 -0.51 4.44 4.23 1fv3A1 PRO 1132 HB2 -0.60 -0.12 -0.06 -0.04 2.28 1.46 1fv3A1 PRO 1132 HB3 -1.35 0.07 -0.02 -0.04 2.02 0.68 1fv3A1 PRO 1132 HG2 -0.16 -0.12 -0.06 -0.04 2.03 1.65 1fv3A1 PRO 1132 HG3 -0.12 0.04 -0.03 -0.04 2.03 1.87 1fv3A1 PRO 1132 HD2 0.03 0.32 0.11 -0.04 3.68 4.10 1fv3A1 PRO 1132 HD3 0.21 0.12 -0.02 -0.04 3.65 3.92 1fv3A1 VAL 1133 H -0.57 0.70 0.24 -0.55 8.24 8.06 1fv3A1 VAL 1133 HA -0.46 0.11 0.21 -0.75 4.13 3.24 1fv3A1 VAL 1133 HB -0.37 -0.03 0.09 -0.04 2.12 1.77 1fv3A1 VAL 1133 HG13 -0.17 0.01 -0.09 -0.04 0.97 0.67 1fv3A1 VAL 1133 HG23 -0.94 0.03 -0.26 -0.04 0.95 -0.26 1fv3A1 ALA 1134 H -0.31 0.13 -0.21 -0.55 8.40 7.45 1fv3A1 ALA 1134 HA -0.09 0.11 0.37 -0.75 4.34 3.98 1fv3A1 ALA 1134 HB3 -0.15 0.03 -0.08 -0.04 1.41 1.17 1fv3A1 SER 1135 H -0.17 0.37 -0.68 -0.55 8.46 7.44 1fv3A1 SER 1135 HA -0.06 0.13 0.67 -0.75 4.49 4.48 1fv3A1 SER 1135 HB2 -0.14 -0.03 -0.05 -0.04 3.95 3.70 1fv3A1 SER 1135 HB3 -0.06 -0.03 0.13 -0.04 3.93 3.94 1fv3A1 SER 1136 H -0.01 0.23 -0.18 -0.55 8.46 7.96 1fv3A1 SER 1136 HA 0.04 0.13 0.19 -0.75 4.49 4.10 1fv3A1 SER 1136 HB2 0.24 0.02 0.05 -0.04 3.95 4.22 1fv3A1 SER 1136 HB3 0.24 0.14 0.09 -0.04 3.93 4.36 1fv3A1 SER 1137 H -0.09 0.02 -0.54 -0.55 8.46 7.30 1fv3A1 SER 1137 HA -0.22 0.21 0.80 -0.75 4.49 4.52 1fv3A1 SER 1137 HB2 -0.06 -0.01 0.17 -0.04 3.95 4.00 1fv3A1 SER 1137 HB3 -0.08 -0.05 0.01 -0.04 3.93 3.77 1fv3A1 LYS 1138 H -0.06 0.42 -0.21 -0.55 8.42 8.02 1fv3A1 LYS 1138 HA -0.01 0.11 1.17 -0.75 4.32 4.83 1fv3A1 LYS 1138 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 1fv3A1 LYS 1138 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 1fv3A1 LYS 1138 HG2 -0.02 0.04 -0.07 -0.04 1.46 1.36 1fv3A1 LYS 1138 HG3 0.02 -0.09 -0.08 -0.04 1.46 1.27 1fv3A1 LYS 1138 HD2 0.03 -0.03 -0.41 -0.04 1.69 1.24 1fv3A1 LYS 1138 HD3 -0.01 0.09 -0.40 -0.04 1.68 1.32 1fv3A1 LYS 1138 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.81 1fv3A1 LYS 1138 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1fv3A1 ASP 1139 H 0.02 0.60 0.34 -0.55 8.40 8.81 1fv3A1 ASP 1139 HA 0.07 0.28 1.04 -0.75 4.63 5.27 1fv3A1 ASP 1139 HB2 0.03 -0.06 -0.04 -0.04 2.71 2.59 1fv3A1 ASP 1139 HB3 0.07 0.03 0.17 -0.04 2.70 2.92 1fv3A1 VAL 1140 H 0.13 0.25 0.28 -0.55 8.24 8.36 1fv3A1 VAL 1140 HA 0.04 0.27 1.07 -0.75 4.13 4.76 1fv3A1 VAL 1140 HB 0.21 -0.10 0.22 -0.04 2.12 2.41 1fv3A1 VAL 1140 HG13 0.11 0.00 -0.12 -0.04 0.97 0.92 1fv3A1 VAL 1140 HG23 0.11 0.06 -0.06 -0.04 0.95 1.02 1fv3A1 GLN 1141 H -0.29 0.94 0.40 -0.55 8.47 8.98 1fv3A1 GLN 1141 HA -0.11 0.10 0.89 -0.75 4.36 4.49 1fv3A1 GLN 1141 HB2 -0.24 -0.01 -0.05 -0.04 2.15 1.81 1fv3A1 GLN 1141 HB3 -1.19 0.01 -0.06 -0.04 2.02 0.74 1fv3A1 GLN 1141 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 1fv3A1 GLN 1141 HG3 -0.13 0.07 -0.02 -0.04 2.39 2.28 1fv3A1 GLN 1141 HE21 0.05 -0.02 -0.00 -0.04 6.97 6.96 1fv3A1 GLN 1141 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1fv3A1 LEU 1142 H -0.08 0.20 0.13 -0.55 8.37 8.08 1fv3A1 LEU 1142 HA -0.06 0.24 1.08 -0.75 4.35 4.85 1fv3A1 LEU 1142 HB2 -0.10 -0.02 -0.11 -0.04 1.64 1.37 1fv3A1 LEU 1142 HB3 -0.12 -0.03 0.00 -0.04 1.64 1.46 1fv3A1 LEU 1142 HG -0.13 -0.08 -0.37 -0.04 1.64 1.02 1fv3A1 LEU 1142 HD13 -0.08 0.05 -0.16 -0.04 0.93 0.70 1fv3A1 LEU 1142 HD23 -0.36 -0.01 -0.28 -0.04 0.89 0.20 1fv3A1 LYS 1143 H -0.13 0.75 0.22 -0.55 8.42 8.70 1fv3A1 LYS 1143 HA -0.03 0.04 0.34 -0.75 4.32 3.91 1fv3A1 LYS 1143 HB2 -1.02 -0.01 0.07 -0.04 1.87 0.87 1fv3A1 LYS 1143 HB3 -0.32 -0.08 0.19 -0.04 1.79 1.53 1fv3A1 LYS 1143 HG2 -0.15 -0.06 -0.02 -0.04 1.46 1.20 1fv3A1 LYS 1143 HG3 -0.11 0.05 -0.37 -0.04 1.46 0.99 1fv3A1 LYS 1143 HD2 -0.13 0.04 0.06 -0.04 1.69 1.62 1fv3A1 LYS 1143 HD3 -0.29 -0.01 0.00 -0.04 1.68 1.34 1fv3A1 LYS 1143 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1fv3A1 LYS 1143 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1fv3A1 ASN 1144 H -0.12 0.32 0.03 -0.55 8.53 8.22 1fv3A1 ASN 1144 HA -0.11 0.10 0.36 -0.75 4.76 4.36 1fv3A1 ASN 1144 HB2 -0.06 -0.10 -0.15 -0.04 2.88 2.53 1fv3A1 ASN 1144 HB3 -0.07 0.11 0.03 -0.04 2.79 2.82 1fv3A1 ASN 1144 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 1fv3A1 ASN 1144 HD22 -0.03 -0.10 -0.12 -0.04 7.74 7.45 1fv3A1 ILE 1145 H -0.17 0.00 0.11 -0.55 8.25 7.63 1fv3A1 ILE 1145 HA -0.26 0.08 0.45 -0.75 4.18 3.69 1fv3A1 ILE 1145 HB -0.16 -0.00 0.07 -0.04 1.89 1.75 1fv3A1 ILE 1145 HG12 -0.21 0.05 0.04 -0.04 1.49 1.32 1fv3A1 ILE 1145 HG13 -0.39 0.01 0.04 -0.04 1.21 0.83 1fv3A1 ILE 1145 HG23 -0.40 0.02 -0.00 -0.04 0.93 0.50 1fv3A1 ILE 1145 HD13 -0.13 0.03 0.11 -0.04 0.88 0.86 1fv3A1 THR 1146 H -0.12 0.86 0.40 -0.55 8.28 8.88 1fv3A1 THR 1146 HA 0.00 -0.09 0.01 -0.75 4.39 3.56 1fv3A1 THR 1146 HB -0.08 0.06 -0.61 -0.04 4.32 3.65 1fv3A1 THR 1146 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.03 1fv3A1 ASP 1147 H -0.04 0.57 -0.39 -0.55 8.40 7.99 1fv3A1 ASP 1147 HA 0.11 0.18 0.71 -0.75 4.63 4.88 1fv3A1 ASP 1147 HB2 -0.02 0.09 -0.05 -0.04 2.71 2.70 1fv3A1 ASP 1147 HB3 -0.07 -0.11 0.18 -0.04 2.70 2.66 1fv3A1 TYR 1148 H 0.14 0.04 0.17 -0.55 8.29 8.09 1fv3A1 TYR 1148 HA 0.07 0.40 0.69 -0.75 4.56 4.97 1fv3A1 TYR 1148 HB2 0.11 0.04 0.22 -0.04 3.06 3.39 1fv3A1 TYR 1148 HB3 0.06 0.03 0.10 -0.04 2.98 3.13 1fv3A1 TYR 1148 HD2 0.12 0.10 -0.07 -0.04 7.15 7.25 1fv3A1 TYR 1148 HE2 -0.05 0.02 -0.09 -0.04 6.85 6.68 1fv3A1 MET 1149 H 0.32 0.24 0.29 -0.55 8.47 8.78 1fv3A1 MET 1149 HA 0.09 0.24 1.10 -0.75 4.52 5.20 1fv3A1 MET 1149 HB2 0.15 -0.05 0.11 -0.04 2.15 2.32 1fv3A1 MET 1149 HB3 0.11 0.04 -0.00 -0.04 2.03 2.14 1fv3A1 MET 1149 HG2 0.03 0.03 -0.13 -0.04 2.63 2.53 1fv3A1 MET 1149 HG3 0.06 -0.01 -0.27 -0.04 2.56 2.29 1fv3A1 MET 1149 HE3 0.10 0.00 -0.20 -0.04 2.10 1.96 1fv3A1 TYR 1150 H -0.19 0.82 0.40 -0.55 8.29 8.77 1fv3A1 TYR 1150 HA 0.20 0.24 0.82 -0.75 4.56 5.07 1fv3A1 TYR 1150 HB2 0.18 -0.01 0.04 -0.04 3.06 3.23 1fv3A1 TYR 1150 HB3 0.36 -0.02 -0.25 -0.04 2.98 3.03 1fv3A1 TYR 1150 HD2 -0.00 0.04 -0.31 -0.04 7.15 6.83 1fv3A1 TYR 1150 HE2 -0.06 -0.01 -0.36 -0.04 6.85 6.39 1fv3A1 LEU 1151 H 0.24 0.35 0.30 -0.55 8.37 8.71 1fv3A1 LEU 1151 HA 0.08 0.33 0.80 -0.75 4.35 4.81 1fv3A1 LEU 1151 HB2 0.12 -0.11 0.18 -0.04 1.64 1.78 1fv3A1 LEU 1151 HB3 0.08 0.05 0.03 -0.04 1.64 1.76 1fv3A1 LEU 1151 HG 0.17 0.04 0.00 -0.04 1.64 1.81 1fv3A1 LEU 1151 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.86 1fv3A1 LEU 1151 HD23 0.25 0.01 -0.22 -0.04 0.89 0.88 1fv3A1 THR 1152 H 0.03 0.66 0.39 -0.55 8.28 8.81 1fv3A1 THR 1152 HA 0.11 0.13 0.67 -0.75 4.39 4.54 1fv3A1 THR 1152 HB 0.07 0.01 0.09 -0.04 4.32 4.45 1fv3A1 THR 1152 HG23 0.09 0.00 -0.16 -0.04 1.22 1.11 1fv3A1 ASN 1153 H 0.05 0.10 0.13 -0.55 8.53 8.26 1fv3A1 ASN 1153 HA 0.01 0.18 0.69 -0.75 4.76 4.88 1fv3A1 ASN 1153 HB2 0.02 -0.07 0.13 -0.04 2.88 2.92 1fv3A1 ASN 1153 HB3 0.01 0.15 -0.02 -0.04 2.79 2.89 1fv3A1 ASN 1153 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 1fv3A1 ASN 1153 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1fv3A1 ALA 1154 H -0.02 0.41 0.27 -0.55 8.40 8.53 1fv3A1 ALA 1154 HA 0.01 0.08 0.53 -0.75 4.34 4.20 1fv3A1 ALA 1154 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1fv3A1 PRO 1155 HA 0.02 0.06 0.57 -0.51 4.44 4.59 1fv3A1 PRO 1155 HB2 0.04 0.03 -0.04 -0.04 2.28 2.28 1fv3A1 PRO 1155 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1fv3A1 PRO 1155 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1fv3A1 PRO 1155 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1fv3A1 PRO 1155 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 1fv3A1 PRO 1155 HD3 0.02 0.17 0.19 -0.04 3.65 3.98 1fv3A1 SER 1156 H 0.03 0.15 0.23 -0.55 8.46 8.33 1fv3A1 SER 1156 HA 0.07 0.17 1.13 -0.75 4.49 5.10 1fv3A1 SER 1156 HB2 0.05 -0.00 -0.06 -0.04 3.95 3.90 1fv3A1 SER 1156 HB3 0.02 0.05 -0.01 -0.04 3.93 3.96 1fv3A1 TYR 1157 H 0.03 0.83 0.34 -0.55 8.29 8.94 1fv3A1 TYR 1157 HA -0.11 0.14 0.97 -0.75 4.56 4.81 1fv3A1 TYR 1157 HB2 -0.24 0.02 -0.07 -0.04 3.06 2.73 1fv3A1 TYR 1157 HB3 -0.86 -0.02 0.16 -0.04 2.98 2.22 1fv3A1 TYR 1157 HD2 -0.49 -0.00 -0.02 -0.04 7.15 6.59 1fv3A1 TYR 1157 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 1fv3A1 THR 1158 H -0.28 0.21 0.21 -0.55 8.28 7.86 1fv3A1 THR 1158 HA -0.19 0.31 1.13 -0.75 4.39 4.89 1fv3A1 THR 1158 HB -0.10 0.03 0.10 -0.04 4.32 4.32 1fv3A1 THR 1158 HG23 -0.10 0.01 -0.19 -0.04 1.22 0.91 1fv3A1 ASN 1159 H -0.14 0.58 0.23 -0.55 8.53 8.66 1fv3A1 ASN 1159 HA -0.17 0.04 0.53 -0.75 4.76 4.40 1fv3A1 ASN 1159 HB2 -0.35 0.12 -0.05 -0.04 2.88 2.56 1fv3A1 ASN 1159 HB3 -0.13 0.05 0.06 -0.04 2.79 2.74 1fv3A1 ASN 1159 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1fv3A1 ASN 1159 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 1fv3A1 GLY 1160 H -0.06 0.16 0.13 -0.55 8.43 8.11 1fv3A1 GLY 1160 HA2 -0.02 0.15 0.58 -0.51 4.01 4.22 1fv3A1 GLY 1160 HA3 -0.03 0.08 0.38 -0.51 4.01 3.94 1fv3A1 LYS 1161 H -0.02 0.09 0.11 -0.55 8.42 8.04 1fv3A1 LYS 1161 HA -0.01 0.11 0.32 -0.75 4.32 3.99 1fv3A1 LYS 1161 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.86 1fv3A1 LYS 1161 HB3 -0.01 0.09 0.05 -0.04 1.79 1.88 1fv3A1 LYS 1161 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1fv3A1 LYS 1161 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 1fv3A1 LYS 1161 HD2 -0.01 0.08 -0.01 -0.04 1.69 1.71 1fv3A1 LYS 1161 HD3 -0.01 -0.25 0.02 -0.04 1.68 1.39 1fv3A1 LYS 1161 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 1fv3A1 LYS 1161 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1fv3A1 LEU 1162 H -0.01 -0.07 -0.74 -0.55 8.37 7.00 1fv3A1 LEU 1162 HA 0.00 0.25 0.88 -0.75 4.35 4.74 1fv3A1 LEU 1162 HB2 0.00 -0.06 -0.07 -0.04 1.64 1.47 1fv3A1 LEU 1162 HB3 0.02 0.05 0.03 -0.04 1.64 1.70 1fv3A1 LEU 1162 HG 0.00 -0.13 -0.18 -0.04 1.64 1.29 1fv3A1 LEU 1162 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1fv3A1 LEU 1162 HD23 0.01 0.05 -0.13 -0.04 0.89 0.78 1fv3A1 ASN 1163 H 0.00 0.73 -0.05 -0.55 8.53 8.67 1fv3A1 ASN 1163 HA 0.04 -0.03 0.43 -0.75 4.76 4.44 1fv3A1 ASN 1163 HB2 0.01 -0.02 0.03 -0.04 2.88 2.86 1fv3A1 ASN 1163 HB3 0.01 0.14 0.09 -0.04 2.79 2.99 1fv3A1 ASN 1163 HD21 0.01 -0.05 0.07 -0.04 7.03 7.01 1fv3A1 ASN 1163 HD22 -0.00 0.05 0.10 -0.04 7.74 7.84 1fv3A1 ILE 1164 H 0.03 0.42 0.15 -0.55 8.25 8.30 1fv3A1 ILE 1164 HA 0.02 0.28 0.92 -0.75 4.18 4.65 1fv3A1 ILE 1164 HB 0.09 0.02 0.05 -0.04 1.89 2.00 1fv3A1 ILE 1164 HG12 0.03 -0.08 -0.13 -0.04 1.49 1.27 1fv3A1 ILE 1164 HG13 -0.02 -0.09 -0.05 -0.04 1.21 1.00 1fv3A1 ILE 1164 HG23 0.03 0.04 -0.44 -0.04 0.93 0.52 1fv3A1 ILE 1164 HD13 0.23 -0.01 -0.17 -0.04 0.88 0.89 1fv3A1 TYR 1165 H -0.06 0.94 0.49 -0.55 8.29 9.11 1fv3A1 TYR 1165 HA -0.09 0.24 0.79 -0.75 4.56 4.75 1fv3A1 TYR 1165 HB2 -0.03 0.02 0.11 -0.04 3.06 3.13 1fv3A1 TYR 1165 HB3 -0.04 -0.02 -0.08 -0.04 2.98 2.80 1fv3A1 TYR 1165 HD2 0.05 0.00 -0.27 -0.04 7.15 6.89 1fv3A1 TYR 1165 HE2 0.05 0.01 -0.09 -0.04 6.85 6.77 1fv3A1 TYR 1166 H -0.03 0.67 0.37 -0.55 8.29 8.75 1fv3A1 TYR 1166 HA 0.29 -0.03 0.35 -0.75 4.56 4.41 1fv3A1 TYR 1166 HB2 0.59 0.24 0.11 -0.04 3.06 3.96 1fv3A1 TYR 1166 HB3 0.36 -0.14 0.22 -0.04 2.98 3.38 1fv3A1 TYR 1166 HD2 0.35 0.16 -0.32 -0.04 7.15 7.30 1fv3A1 TYR 1166 HE2 0.14 -0.03 -0.09 -0.04 6.85 6.82 1fv3A1 ARG 1167 H 0.27 0.08 0.12 -0.55 8.46 8.39 1fv3A1 ARG 1167 HA 0.10 0.03 0.66 -0.75 4.34 4.37 1fv3A1 ARG 1167 HB2 -0.06 0.12 0.02 -0.04 1.90 1.94 1fv3A1 ARG 1167 HB3 -0.04 -0.07 0.08 -0.04 1.80 1.72 1fv3A1 ARG 1167 HG2 -0.57 0.02 -0.01 -0.04 1.67 1.07 1fv3A1 ARG 1167 HG3 -0.06 -0.19 0.11 -0.04 1.67 1.49 1fv3A1 ARG 1167 HD2 -0.31 -0.07 -0.11 -0.04 3.22 2.69 1fv3A1 ARG 1167 HD3 -0.09 0.29 -0.42 -0.04 3.22 2.96 1fv3A1 ARG 1168 H 0.10 0.90 0.33 -0.55 8.46 9.23 1fv3A1 ARG 1168 HA 0.43 0.03 0.51 -0.75 4.34 4.56 1fv3A1 ARG 1168 HB2 0.07 0.02 0.04 -0.04 1.90 1.99 1fv3A1 ARG 1168 HB3 0.13 -0.06 0.07 -0.04 1.80 1.90 1fv3A1 ARG 1168 HG2 0.11 -0.07 -0.16 -0.04 1.67 1.51 1fv3A1 ARG 1168 HG3 0.10 0.06 -0.07 -0.04 1.67 1.72 1fv3A1 ARG 1168 HD2 0.07 0.03 -0.39 -0.04 3.22 2.89 1fv3A1 ARG 1168 HD3 0.06 -0.08 -0.31 -0.04 3.22 2.84 1fv3A1 LEU 1169 H 0.01 0.12 0.14 -0.55 8.37 8.10 1fv3A1 LEU 1169 HA -0.30 0.25 0.94 -0.75 4.35 4.48 1fv3A1 LEU 1169 HB2 -1.26 -0.03 -0.08 -0.04 1.64 0.22 1fv3A1 LEU 1169 HB3 -0.90 -0.03 0.02 -0.04 1.64 0.68 1fv3A1 LEU 1169 HG -0.43 -0.01 -0.37 -0.04 1.64 0.79 1fv3A1 LEU 1169 HD13 -1.86 0.00 -0.12 -0.04 0.93 -1.08 1fv3A1 LEU 1169 HD23 -0.40 0.04 -0.11 -0.04 0.89 0.38 1fv3A1 TYR 1170 H -0.49 0.19 0.12 -0.55 8.29 7.57 1fv3A1 TYR 1170 HA -1.48 0.04 0.27 -0.75 4.56 2.64 1fv3A1 TYR 1170 HB2 -0.09 0.23 0.42 -0.04 3.06 3.58 1fv3A1 TYR 1170 HB3 -0.13 -0.04 0.21 -0.04 2.98 2.98 1fv3A1 TYR 1170 HD2 -0.08 0.02 -0.06 -0.04 7.15 6.99 1fv3A1 TYR 1170 HE2 0.25 0.13 -0.19 -0.04 6.85 7.00 1fv3A1 ASN 1171 H -0.23 0.16 -0.04 -0.55 8.53 7.87 1fv3A1 ASN 1171 HA 0.06 0.28 0.77 -0.75 4.76 5.11 1fv3A1 ASN 1171 HB2 0.02 -0.00 -0.15 -0.04 2.88 2.71 1fv3A1 ASN 1171 HB3 0.05 -0.03 0.13 -0.04 2.79 2.90 1fv3A1 ASN 1171 HD21 0.03 -0.01 -0.12 -0.04 7.03 6.89 1fv3A1 ASN 1171 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.68 1fv3A1 GLY 1172 H 0.14 0.10 0.16 -0.55 8.43 8.28 1fv3A1 GLY 1172 HA2 0.10 0.03 0.37 -0.51 4.01 3.99 1fv3A1 GLY 1172 HA3 0.16 0.10 0.87 -0.51 4.01 4.64 1fv3A1 LEU 1173 H 0.15 0.42 0.27 -0.55 8.37 8.67 1fv3A1 LEU 1173 HA 0.05 0.03 0.44 -0.75 4.35 4.12 1fv3A1 LEU 1173 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 1fv3A1 LEU 1173 HB3 -0.49 0.07 -0.10 -0.04 1.64 1.09 1fv3A1 LEU 1173 HG 0.01 0.10 -0.16 -0.04 1.64 1.55 1fv3A1 LEU 1173 HD13 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1fv3A1 LEU 1173 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 1fv3A1 LYS 1174 H -0.11 0.18 0.28 -0.55 8.42 8.22 1fv3A1 LYS 1174 HA -0.34 0.25 0.87 -0.75 4.32 4.35 1fv3A1 LYS 1174 HB2 -0.16 -0.07 0.01 -0.04 1.87 1.61 1fv3A1 LYS 1174 HB3 -0.41 -0.02 0.02 -0.04 1.79 1.34 1fv3A1 LYS 1174 HG2 -0.35 0.03 -0.02 -0.04 1.46 1.08 1fv3A1 LYS 1174 HG3 -0.11 0.01 0.20 -0.04 1.46 1.51 1fv3A1 LYS 1174 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.52 1fv3A1 LYS 1174 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.53 1fv3A1 LYS 1174 HE2 -0.05 0.07 0.07 -0.04 2.99 3.04 1fv3A1 LYS 1174 HE3 -0.04 -0.09 -0.01 -0.04 2.99 2.81 1fv3A1 PHE 1175 H 0.31 0.64 0.39 -0.55 8.34 9.12 1fv3A1 PHE 1175 HA 0.04 0.23 1.12 -0.75 4.62 5.26 1fv3A1 PHE 1175 HB2 0.09 -0.03 -0.04 -0.04 3.15 3.14 1fv3A1 PHE 1175 HB3 0.09 -0.02 0.12 -0.04 3.06 3.22 1fv3A1 PHE 1175 HD2 -0.04 0.06 -0.11 -0.04 7.28 7.14 1fv3A1 PHE 1175 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.20 1fv3A1 PHE 1175 HZ -0.12 -0.04 -0.11 -0.04 7.32 7.01 1fv3A1 ILE 1176 H 0.30 0.42 0.28 -0.55 8.25 8.70 1fv3A1 ILE 1176 HA 0.18 0.32 0.83 -0.75 4.18 4.75 1fv3A1 ILE 1176 HB 0.11 -0.07 -0.15 -0.04 1.89 1.75 1fv3A1 ILE 1176 HG12 -0.00 0.13 -0.49 -0.04 1.49 1.10 1fv3A1 ILE 1176 HG13 0.02 -0.09 -0.75 -0.04 1.21 0.35 1fv3A1 ILE 1176 HG23 0.07 -0.00 -0.25 -0.04 0.93 0.71 1fv3A1 ILE 1176 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.52 1fv3A1 ILE 1177 H 0.23 0.21 0.20 -0.55 8.25 8.34 1fv3A1 ILE 1177 HA 0.28 0.24 0.86 -0.75 4.18 4.81 1fv3A1 ILE 1177 HB 0.09 -0.01 0.05 -0.04 1.89 1.99 1fv3A1 ILE 1177 HG12 0.24 -0.01 -0.20 -0.04 1.49 1.47 1fv3A1 ILE 1177 HG13 0.31 0.06 -0.03 -0.04 1.21 1.51 1fv3A1 ILE 1177 HG23 0.11 0.00 -0.16 -0.04 0.93 0.85 1fv3A1 ILE 1177 HD13 -0.25 0.01 -0.15 -0.04 0.88 0.45 1fv3A1 LYS 1178 H 0.34 0.56 0.37 -0.55 8.42 9.13 1fv3A1 LYS 1178 HA 0.17 0.09 0.77 -0.75 4.32 4.59 1fv3A1 LYS 1178 HB2 0.29 0.01 -0.01 -0.04 1.87 2.13 1fv3A1 LYS 1178 HB3 0.09 0.14 0.01 -0.04 1.79 1.99 1fv3A1 LYS 1178 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1fv3A1 LYS 1178 HG3 0.11 -0.01 -0.41 -0.04 1.46 1.10 1fv3A1 LYS 1178 HD2 0.01 0.00 -0.12 -0.04 1.69 1.55 1fv3A1 LYS 1178 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.53 1fv3A1 LYS 1178 HE2 -0.16 -0.03 -0.19 -0.04 2.99 2.57 1fv3A1 LYS 1178 HE3 -0.76 -0.02 -0.15 -0.04 2.99 2.01 1fv3A1 ARG 1179 H -0.29 0.12 0.09 -0.55 8.46 7.84 1fv3A1 ARG 1179 HA 0.04 0.12 0.52 -0.75 4.34 4.27 1fv3A1 ARG 1179 HB2 -0.15 -0.07 -0.17 -0.04 1.90 1.47 1fv3A1 ARG 1179 HB3 -0.06 0.09 -0.08 -0.04 1.80 1.71 1fv3A1 ARG 1179 HG2 -0.91 -0.02 -0.06 -0.04 1.67 0.63 1fv3A1 ARG 1179 HG3 -0.79 -0.03 0.01 -0.04 1.67 0.82 1fv3A1 ARG 1179 HD2 -0.12 0.07 0.04 -0.04 3.22 3.17 1fv3A1 ARG 1179 HD3 -0.09 -0.03 0.01 -0.04 3.22 3.07 1fv3A1 TYR 1180 H 0.26 0.64 0.29 -0.55 8.29 8.93 1fv3A1 TYR 1180 HA 0.07 0.04 0.33 -0.75 4.56 4.24 1fv3A1 TYR 1180 HB2 0.12 0.04 -0.13 -0.04 3.06 3.05 1fv3A1 TYR 1180 HB3 0.05 -0.14 0.16 -0.04 2.98 3.01 1fv3A1 TYR 1180 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 1fv3A1 TYR 1180 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1fv3A1 THR 1181 H 0.20 0.11 0.06 -0.55 8.28 8.09 1fv3A1 THR 1181 HA -0.05 0.23 0.92 -0.75 4.39 4.74 1fv3A1 THR 1181 HB 0.04 -0.02 0.03 -0.04 4.32 4.32 1fv3A1 THR 1181 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 1fv3A1 PRO 1182 HA -0.06 0.16 0.23 -0.51 4.44 4.25 1fv3A1 PRO 1182 HB2 -0.06 0.04 -0.08 -0.04 2.28 2.13 1fv3A1 PRO 1182 HB3 -0.07 0.11 -0.06 -0.04 2.02 1.96 1fv3A1 PRO 1182 HG2 -0.04 -0.02 0.14 -0.04 2.03 2.06 1fv3A1 PRO 1182 HG3 -0.05 0.18 0.12 -0.04 2.03 2.23 1fv3A1 PRO 1182 HD2 -0.03 -0.11 0.16 -0.04 3.68 3.66 1fv3A1 PRO 1182 HD3 -0.05 0.17 0.29 -0.04 3.65 4.02 1fv3A1 ASN 1183 H -0.03 0.10 0.11 -0.55 8.53 8.16 1fv3A1 ASN 1183 HA -0.04 0.07 -0.21 -0.75 4.76 3.83 1fv3A1 ASN 1183 HB2 -0.02 -0.03 0.18 -0.04 2.88 2.96 1fv3A1 ASN 1183 HB3 -0.02 0.01 0.07 -0.04 2.79 2.82 1fv3A1 ASN 1183 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1fv3A1 ASN 1183 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 1fv3A1 ASN 1184 H -0.01 0.04 0.16 -0.55 8.53 8.17 1fv3A1 ASN 1184 HA -0.01 0.22 0.30 -0.75 4.76 4.51 1fv3A1 ASN 1184 HB2 -0.00 -0.06 0.12 -0.04 2.88 2.90 1fv3A1 ASN 1184 HB3 0.00 0.01 -0.00 -0.04 2.79 2.75 1fv3A1 ASN 1184 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 1fv3A1 ASN 1184 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1fv3A1 GLU 1185 H -0.00 0.11 0.03 -0.55 8.60 8.20 1fv3A1 GLU 1185 HA 0.01 0.10 0.46 -0.75 4.29 4.12 1fv3A1 GLU 1185 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 1fv3A1 GLU 1185 HB3 0.01 -0.02 0.11 -0.04 1.99 2.04 1fv3A1 GLU 1185 HG2 0.00 0.12 -0.02 -0.04 2.34 2.40 1fv3A1 GLU 1185 HG3 0.03 -0.11 -0.42 -0.04 2.34 1.80 1fv3A1 ILE 1186 H 0.04 0.07 0.13 -0.55 8.25 7.93 1fv3A1 ILE 1186 HA 0.05 0.32 0.66 -0.75 4.18 4.46 1fv3A1 ILE 1186 HB 0.07 0.01 0.19 -0.04 1.89 2.11 1fv3A1 ILE 1186 HG12 0.08 0.01 -0.32 -0.04 1.49 1.22 1fv3A1 ILE 1186 HG13 0.05 0.00 0.02 -0.04 1.21 1.24 1fv3A1 ILE 1186 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1fv3A1 ILE 1186 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 1fv3A1 ASP 1187 H 0.09 0.21 -0.11 -0.55 8.40 8.04 1fv3A1 ASP 1187 HA 0.30 0.14 0.77 -0.75 4.63 5.09 1fv3A1 ASP 1187 HB2 0.10 -0.07 0.04 -0.04 2.71 2.74 1fv3A1 ASP 1187 HB3 0.15 0.07 0.18 -0.04 2.70 3.05 1fv3A1 SER 1188 H 0.29 0.23 0.11 -0.55 8.46 8.55 1fv3A1 SER 1188 HA 0.17 0.16 0.67 -0.75 4.49 4.74 1fv3A1 SER 1188 HB2 -0.12 0.01 0.09 -0.04 3.95 3.88 1fv3A1 SER 1188 HB3 -0.16 0.00 0.14 -0.04 3.93 3.87 1fv3A1 PHE 1189 H 0.49 -0.02 -0.60 -0.55 8.34 7.65 1fv3A1 PHE 1189 HA 0.06 0.31 0.77 -0.75 4.62 5.00 1fv3A1 PHE 1189 HB2 0.10 -0.07 0.01 -0.04 3.15 3.15 1fv3A1 PHE 1189 HB3 0.18 0.12 -0.09 -0.04 3.06 3.23 1fv3A1 PHE 1189 HD2 0.15 -0.05 -0.00 -0.04 7.28 7.33 1fv3A1 PHE 1189 HE2 0.06 0.02 -0.00 -0.04 7.38 7.42 1fv3A1 PHE 1189 HZ 0.05 -0.00 -0.03 -0.04 7.32 7.30 1fv3A1 VAL 1190 H -0.07 0.76 0.22 -0.55 8.24 8.60 1fv3A1 VAL 1190 HA -0.12 0.00 0.36 -0.75 4.13 3.62 1fv3A1 VAL 1190 HB -0.24 0.00 -0.01 -0.04 2.12 1.83 1fv3A1 VAL 1190 HG13 -0.21 -0.01 -0.26 -0.04 0.97 0.45 1fv3A1 VAL 1190 HG23 -0.95 -0.00 -0.33 -0.04 0.95 -0.37 1fv3A1 LYS 1191 H -0.03 0.11 0.21 -0.55 8.42 8.15 1fv3A1 LYS 1191 HA -0.28 0.21 0.89 -0.75 4.32 4.39 1fv3A1 LYS 1191 HB2 -0.10 -0.11 0.03 -0.04 1.87 1.64 1fv3A1 LYS 1191 HB3 -0.22 0.14 0.10 -0.04 1.79 1.77 1fv3A1 LYS 1191 HG2 -0.29 0.05 -0.08 -0.04 1.46 1.09 1fv3A1 LYS 1191 HG3 -0.05 -0.01 0.09 -0.04 1.46 1.45 1fv3A1 LYS 1191 HD2 -0.29 0.03 0.02 -0.04 1.69 1.40 1fv3A1 LYS 1191 HD3 -0.11 -0.06 0.01 -0.04 1.68 1.48 1fv3A1 LYS 1191 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1fv3A1 LYS 1191 HE3 -0.12 0.08 -0.01 -0.04 2.99 2.90 1fv3A1 SER 1192 H -0.13 0.34 0.02 -0.55 8.46 8.13 1fv3A1 SER 1192 HA -0.09 0.13 0.48 -0.75 4.49 4.25 1fv3A1 SER 1192 HB2 -0.05 0.08 0.00 -0.04 3.95 3.94 1fv3A1 SER 1192 HB3 -0.06 0.07 0.07 -0.04 3.93 3.97 1fv3A1 GLY 1193 H -0.12 0.62 0.40 -0.55 8.43 8.78 1fv3A1 GLY 1193 HA2 -0.19 -0.06 0.30 -0.51 4.01 3.55 1fv3A1 GLY 1193 HA3 -0.13 0.15 0.78 -0.51 4.01 4.30 1fv3A1 ASP 1194 H -0.14 0.46 0.13 -0.55 8.40 8.29 1fv3A1 ASP 1194 HA -0.13 0.07 0.68 -0.75 4.63 4.51 1fv3A1 ASP 1194 HB2 -0.02 0.13 0.16 -0.04 2.71 2.94 1fv3A1 ASP 1194 HB3 0.11 -0.02 -0.10 -0.04 2.70 2.65 1fv3A1 PHE 1195 H 0.12 0.14 0.24 -0.55 8.34 8.29 1fv3A1 PHE 1195 HA 0.03 0.34 1.18 -0.75 4.62 5.42 1fv3A1 PHE 1195 HB2 -0.02 -0.09 0.23 -0.04 3.15 3.23 1fv3A1 PHE 1195 HB3 -0.13 0.02 0.10 -0.04 3.06 3.01 1fv3A1 PHE 1195 HD2 -0.12 0.04 -0.09 -0.04 7.28 7.07 1fv3A1 PHE 1195 HE2 -0.28 -0.02 -0.07 -0.04 7.38 6.97 1fv3A1 PHE 1195 HZ -0.14 -0.02 -0.05 -0.04 7.32 7.07 1fv3A1 ILE 1196 H 0.22 0.73 0.36 -0.55 8.25 9.00 1fv3A1 ILE 1196 HA 0.28 0.11 1.15 -0.75 4.18 4.97 1fv3A1 ILE 1196 HB 0.29 0.07 0.08 -0.04 1.89 2.28 1fv3A1 ILE 1196 HG12 0.16 -0.03 -0.20 -0.04 1.49 1.38 1fv3A1 ILE 1196 HG13 0.18 -0.01 -0.75 -0.04 1.21 0.60 1fv3A1 ILE 1196 HG23 0.21 0.01 -0.33 -0.04 0.93 0.78 1fv3A1 ILE 1196 HD13 0.10 -0.01 -0.22 -0.04 0.88 0.71 1fv3A1 LYS 1197 H 0.26 0.66 0.26 -0.55 8.42 9.05 1fv3A1 LYS 1197 HA 0.17 0.27 0.85 -0.75 4.32 4.86 1fv3A1 LYS 1197 HB2 0.29 -0.04 0.02 -0.04 1.87 2.10 1fv3A1 LYS 1197 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 1fv3A1 LYS 1197 HG2 0.30 0.01 -0.12 -0.04 1.46 1.61 1fv3A1 LYS 1197 HG3 0.18 0.04 -0.25 -0.04 1.46 1.39 1fv3A1 LYS 1197 HD2 0.18 -0.01 -0.05 -0.04 1.69 1.77 1fv3A1 LYS 1197 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1fv3A1 LYS 1197 HE2 -0.29 0.21 0.08 -0.04 2.99 2.95 1fv3A1 LYS 1197 HE3 -0.11 -0.03 0.01 -0.04 2.99 2.83 1fv3A1 LEU 1198 H 0.06 0.28 0.20 -0.55 8.37 8.37 1fv3A1 LEU 1198 HA 0.23 0.23 0.99 -0.75 4.35 5.05 1fv3A1 LEU 1198 HB2 0.13 -0.02 -0.03 -0.04 1.64 1.68 1fv3A1 LEU 1198 HB3 0.11 0.01 0.11 -0.04 1.64 1.82 1fv3A1 LEU 1198 HG 0.35 0.07 -0.15 -0.04 1.64 1.87 1fv3A1 LEU 1198 HD13 0.24 0.02 -0.10 -0.04 0.93 1.04 1fv3A1 LEU 1198 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 1fv3A1 TYR 1199 H 0.34 0.50 0.31 -0.55 8.29 8.90 1fv3A1 TYR 1199 HA 0.08 0.20 0.98 -0.75 4.56 5.08 1fv3A1 TYR 1199 HB2 0.06 0.02 -0.09 -0.04 3.06 3.00 1fv3A1 TYR 1199 HB3 0.00 -0.01 -0.20 -0.04 2.98 2.73 1fv3A1 TYR 1199 HD2 0.05 -0.01 -0.61 -0.04 7.15 6.53 1fv3A1 TYR 1199 HE2 0.04 0.03 -0.13 -0.04 6.85 6.74 1fv3A1 VAL 1200 H 0.12 0.61 0.23 -0.55 8.24 8.65 1fv3A1 VAL 1200 HA -0.31 0.27 1.04 -0.75 4.13 4.38 1fv3A1 VAL 1200 HB -0.00 -0.03 0.10 -0.04 2.12 2.14 1fv3A1 VAL 1200 HG13 -0.13 -0.00 -0.21 -0.04 0.97 0.58 1fv3A1 VAL 1200 HG23 -0.44 0.00 -0.18 -0.04 0.95 0.29 1fv3A1 SER 1201 H -0.11 0.71 0.22 -0.55 8.46 8.73 1fv3A1 SER 1201 HA -0.05 0.40 0.83 -0.75 4.49 4.92 1fv3A1 SER 1201 HB2 -0.04 -0.01 -0.17 -0.04 3.95 3.68 1fv3A1 SER 1201 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 1fv3A1 TYR 1202 H 0.05 0.37 -0.02 -0.55 8.29 8.14 1fv3A1 TYR 1202 HA -0.01 0.10 0.71 -0.75 4.56 4.61 1fv3A1 TYR 1202 HB2 0.03 0.00 -0.40 -0.04 3.06 2.66 1fv3A1 TYR 1202 HB3 0.15 0.01 0.08 -0.04 2.98 3.18 1fv3A1 TYR 1202 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 1fv3A1 TYR 1202 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1fv3A1 ASN 1203 H -0.08 0.18 0.11 -0.55 8.53 8.19 1fv3A1 ASN 1203 HA -0.04 0.05 0.35 -0.75 4.76 4.37 1fv3A1 ASN 1203 HB2 0.13 0.30 0.35 -0.04 2.88 3.62 1fv3A1 ASN 1203 HB3 0.04 0.00 0.24 -0.04 2.79 3.03 1fv3A1 ASN 1203 HD21 0.07 -0.00 -0.06 -0.04 7.03 7.00 1fv3A1 ASN 1203 HD22 0.19 0.04 -0.05 -0.04 7.74 7.87 1fv3A1 ASN 1204 H -0.03 0.06 -0.08 -0.55 8.53 7.94 1fv3A1 ASN 1204 HA -0.04 0.02 0.26 -0.75 4.76 4.25 1fv3A1 ASN 1204 HB2 -0.02 -0.01 -0.57 -0.04 2.88 2.24 1fv3A1 ASN 1204 HB3 -0.02 0.07 0.11 -0.04 2.79 2.91 1fv3A1 ASN 1204 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1fv3A1 ASN 1204 HD22 -0.03 -0.06 -0.05 -0.04 7.74 7.56 1fv3A1 ASN 1205 H -0.03 0.11 -0.81 -0.55 8.53 7.25 1fv3A1 ASN 1205 HA -0.12 0.16 0.61 -0.75 4.76 4.65 1fv3A1 ASN 1205 HB2 -0.46 -0.00 -0.13 -0.04 2.88 2.24 1fv3A1 ASN 1205 HB3 -0.23 -0.00 -0.02 -0.04 2.79 2.49 1fv3A1 ASN 1205 HD21 0.10 0.00 0.09 -0.04 7.03 7.17 1fv3A1 ASN 1205 HD22 0.13 0.39 0.05 -0.04 7.74 8.27 1fv3A1 GLU 1206 H -0.20 0.20 0.09 -0.55 8.60 8.14 1fv3A1 GLU 1206 HA -0.13 0.30 0.86 -0.75 4.29 4.56 1fv3A1 GLU 1206 HB2 -0.23 -0.01 0.13 -0.04 2.09 1.94 1fv3A1 GLU 1206 HB3 -0.46 -0.01 -0.12 -0.04 1.99 1.36 1fv3A1 GLU 1206 HG2 -0.24 0.01 -0.20 -0.04 2.34 1.87 1fv3A1 GLU 1206 HG3 -0.19 0.02 -0.29 -0.04 2.34 1.84 1fv3A1 HIS 1207 H -0.03 0.63 0.17 -0.55 8.41 8.63 1fv3A1 HIS 1207 HA 0.12 0.14 0.88 -0.75 4.63 5.02 1fv3A1 HIS 1207 HB2 -0.00 -0.03 0.13 -0.04 3.26 3.32 1fv3A1 HIS 1207 HB3 0.01 -0.02 -0.02 -0.04 3.20 3.13 1fv3A1 HIS 1207 HD2 -0.03 -0.01 -0.11 -0.04 6.97 6.78 1fv3A1 HIS 1207 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 1fv3A1 ILE 1208 H 0.12 0.18 0.12 -0.55 8.25 8.13 1fv3A1 ILE 1208 HA -0.50 0.16 0.65 -0.75 4.18 3.74 1fv3A1 ILE 1208 HB -0.42 -0.02 0.09 -0.04 1.89 1.51 1fv3A1 ILE 1208 HG12 -0.16 0.14 -0.03 -0.04 1.49 1.40 1fv3A1 ILE 1208 HG13 -0.63 0.17 0.15 -0.04 1.21 0.86 1fv3A1 ILE 1208 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1fv3A1 ILE 1208 HD13 -0.22 -0.02 -0.01 -0.04 0.88 0.59 1fv3A1 VAL 1209 H -0.10 0.61 0.37 -0.55 8.24 8.57 1fv3A1 VAL 1209 HA 0.04 0.21 0.87 -0.75 4.13 4.50 1fv3A1 VAL 1209 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 1fv3A1 VAL 1209 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 1fv3A1 VAL 1209 HG23 0.13 -0.01 -0.22 -0.04 0.95 0.81 1fv3A1 GLY 1210 H 0.06 0.63 0.39 -0.55 8.43 8.96 1fv3A1 GLY 1210 HA2 0.11 0.09 0.53 -0.51 4.01 4.22 1fv3A1 GLY 1210 HA3 0.07 0.08 0.25 -0.51 4.01 3.90 1fv3A1 TYR 1211 H 0.19 0.51 0.20 -0.55 8.29 8.64 1fv3A1 TYR 1211 HA -0.07 0.25 0.71 -0.75 4.56 4.70 1fv3A1 TYR 1211 HB2 0.03 0.02 -0.11 -0.04 3.06 2.96 1fv3A1 TYR 1211 HB3 0.10 -0.08 0.07 -0.04 2.98 3.03 1fv3A1 TYR 1211 HD2 0.05 0.09 -0.15 -0.04 7.15 7.10 1fv3A1 TYR 1211 HE2 -0.01 0.04 -0.16 -0.04 6.85 6.67 1fv3A1 PRO 1212 HA -0.42 0.17 0.81 -0.51 4.44 4.49 1fv3A1 PRO 1212 HB2 -0.60 0.12 -0.15 -0.04 2.28 1.61 1fv3A1 PRO 1212 HB3 -0.76 0.05 -0.02 -0.04 2.02 1.25 1fv3A1 PRO 1212 HG2 -0.89 -0.01 0.04 -0.04 2.03 1.13 1fv3A1 PRO 1212 HG3 -1.67 0.02 -0.01 -0.04 2.03 0.33 1fv3A1 PRO 1212 HD2 -0.61 0.14 0.17 -0.04 3.68 3.34 1fv3A1 PRO 1212 HD3 -0.35 0.20 0.03 -0.04 3.65 3.49 1fv3A1 LYS 1213 H -0.40 0.44 0.18 -0.55 8.42 8.09 1fv3A1 LYS 1213 HA 0.03 -0.05 0.42 -0.75 4.32 3.96 1fv3A1 LYS 1213 HB2 -0.15 -0.02 0.19 -0.04 1.87 1.85 1fv3A1 LYS 1213 HB3 -0.08 0.03 0.10 -0.04 1.79 1.79 1fv3A1 LYS 1213 HG2 0.05 0.02 -0.02 -0.04 1.46 1.46 1fv3A1 LYS 1213 HG3 0.18 -0.05 0.06 -0.04 1.46 1.61 1fv3A1 LYS 1213 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1fv3A1 LYS 1213 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1fv3A1 LYS 1213 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1fv3A1 LYS 1213 HE3 0.11 -0.03 0.01 -0.04 2.99 3.03 1fv3A1 ASP 1214 H 0.01 0.06 0.17 -0.55 8.40 8.10 1fv3A1 ASP 1214 HA 0.03 -0.00 0.29 -0.75 4.63 4.20 1fv3A1 ASP 1214 HB2 -0.05 0.20 -0.11 -0.04 2.71 2.71 1fv3A1 ASP 1214 HB3 -0.02 -0.04 0.16 -0.04 2.70 2.76 1fv3A1 GLY 1215 H -0.63 0.45 -0.21 -0.55 8.43 7.50 1fv3A1 GLY 1215 HA2 -0.17 0.00 0.45 -0.51 4.01 3.79 1fv3A1 GLY 1215 HA3 -0.35 0.07 0.28 -0.51 4.01 3.50 1fv3A1 ASN 1216 H -0.05 0.04 0.15 -0.55 8.53 8.13 1fv3A1 ASN 1216 HA -0.02 0.11 0.26 -0.75 4.76 4.34 1fv3A1 ASN 1216 HB2 -0.16 -0.10 0.06 -0.04 2.88 2.64 1fv3A1 ASN 1216 HB3 -0.07 0.03 0.11 -0.04 2.79 2.81 1fv3A1 ASN 1216 HD21 -0.18 -0.01 -0.02 -0.04 7.03 6.78 1fv3A1 ASN 1216 HD22 -0.18 -0.01 -0.03 -0.04 7.74 7.48 1fv3A1 ALA 1217 H -0.14 0.27 0.11 -0.55 8.40 8.09 1fv3A1 ALA 1217 HA -0.26 0.17 0.76 -0.75 4.34 4.27 1fv3A1 ALA 1217 HB3 -0.09 0.01 -0.41 -0.04 1.41 0.88 1fv3A1 PHE 1218 H -0.46 0.40 0.21 -0.55 8.34 7.94 1fv3A1 PHE 1218 HA -0.11 0.02 0.58 -0.75 4.62 4.35 1fv3A1 PHE 1218 HB2 -0.48 -0.04 0.17 -0.04 3.15 2.76 1fv3A1 PHE 1218 HB3 -0.27 0.03 0.12 -0.04 3.06 2.90 1fv3A1 PHE 1218 HD2 -0.17 0.00 0.06 -0.04 7.28 7.13 1fv3A1 PHE 1218 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.28 1fv3A1 PHE 1218 HZ -0.10 -0.00 -0.12 -0.04 7.32 7.05 1fv3A1 ASN 1219 H 0.03 0.18 0.29 -0.55 8.53 8.48 1fv3A1 ASN 1219 HA 0.00 0.06 0.39 -0.75 4.76 4.46 1fv3A1 ASN 1219 HB2 -0.04 -0.06 -0.74 -0.04 2.88 2.00 1fv3A1 ASN 1219 HB3 -0.02 0.03 0.07 -0.04 2.79 2.83 1fv3A1 ASN 1219 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 1fv3A1 ASN 1219 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 1fv3A1 ASN 1220 H -0.03 0.38 -0.48 -0.55 8.53 7.84 1fv3A1 ASN 1220 HA -0.01 0.03 0.23 -0.75 4.76 4.25 1fv3A1 ASN 1220 HB2 -0.00 -0.03 -0.60 -0.04 2.88 2.21 1fv3A1 ASN 1220 HB3 -0.00 0.04 0.19 -0.04 2.79 2.97 1fv3A1 ASN 1220 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1fv3A1 ASN 1220 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1fv3A1 LEU 1221 H -0.05 0.35 -0.26 -0.55 8.37 7.86 1fv3A1 LEU 1221 HA -0.04 0.22 0.96 -0.75 4.35 4.74 1fv3A1 LEU 1221 HB2 -0.02 0.04 -0.10 -0.04 1.64 1.52 1fv3A1 LEU 1221 HB3 -0.00 -0.14 -0.12 -0.04 1.64 1.34 1fv3A1 LEU 1221 HG -0.00 0.12 -0.42 -0.04 1.64 1.30 1fv3A1 LEU 1221 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1fv3A1 LEU 1221 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 1fv3A1 ASP 1222 H -0.09 0.40 0.08 -0.55 8.40 8.24 1fv3A1 ASP 1222 HA -0.06 0.24 0.82 -0.75 4.63 4.87 1fv3A1 ASP 1222 HB2 -0.15 -0.06 0.18 -0.04 2.71 2.64 1fv3A1 ASP 1222 HB3 -0.06 0.04 -0.06 -0.04 2.70 2.58 1fv3A1 ARG 1223 H -0.16 0.71 0.19 -0.55 8.46 8.65 1fv3A1 ARG 1223 HA -0.31 0.02 0.39 -0.75 4.34 3.69 1fv3A1 ARG 1223 HB2 -0.50 -0.03 0.14 -0.04 1.90 1.47 1fv3A1 ARG 1223 HB3 -1.98 0.06 -0.06 -0.04 1.80 -0.22 1fv3A1 ARG 1223 HG2 -0.46 -0.06 -0.24 -0.04 1.67 0.87 1fv3A1 ARG 1223 HG3 -0.27 0.21 -0.00 -0.04 1.67 1.57 1fv3A1 ARG 1223 HD2 -0.29 0.04 0.03 -0.04 3.22 2.95 1fv3A1 ARG 1223 HD3 -0.71 -0.05 -0.07 -0.04 3.22 2.35 1fv3A1 ILE 1224 H -0.07 0.35 0.36 -0.55 8.25 8.35 1fv3A1 ILE 1224 HA 0.04 0.08 0.53 -0.75 4.18 4.08 1fv3A1 ILE 1224 HB -0.06 0.16 0.17 -0.04 1.89 2.12 1fv3A1 ILE 1224 HG12 -0.14 0.04 -0.02 -0.04 1.49 1.32 1fv3A1 ILE 1224 HG13 -0.40 -0.05 0.13 -0.04 1.21 0.85 1fv3A1 ILE 1224 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 1fv3A1 ILE 1224 HD13 -0.81 -0.04 -0.11 -0.04 0.88 -0.12 1fv3A1 LEU 1225 H 0.11 0.33 0.26 -0.55 8.37 8.52 1fv3A1 LEU 1225 HA 0.14 0.16 0.39 -0.75 4.35 4.28 1fv3A1 LEU 1225 HB2 0.11 -0.05 -0.02 -0.04 1.64 1.64 1fv3A1 LEU 1225 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.59 1fv3A1 LEU 1225 HG 0.09 -0.03 -0.27 -0.04 1.64 1.39 1fv3A1 LEU 1225 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.72 1fv3A1 LEU 1225 HD23 0.10 0.00 -0.28 -0.04 0.89 0.67 1fv3A1 ARG 1226 H 0.08 0.66 0.42 -0.55 8.46 9.07 1fv3A1 ARG 1226 HA 0.09 0.31 0.94 -0.75 4.34 4.92 1fv3A1 ARG 1226 HB2 -0.02 -0.07 0.00 -0.04 1.90 1.78 1fv3A1 ARG 1226 HB3 0.10 0.07 -0.09 -0.04 1.80 1.83 1fv3A1 ARG 1226 HG2 0.01 0.17 -0.32 -0.04 1.67 1.48 1fv3A1 ARG 1226 HG3 -0.21 -0.09 -0.05 -0.04 1.67 1.28 1fv3A1 ARG 1226 HD2 0.11 0.08 -0.23 -0.04 3.22 3.13 1fv3A1 ARG 1226 HD3 0.06 -0.01 -0.21 -0.04 3.22 3.02 1fv3A1 VAL 1227 H 0.04 0.64 0.09 -0.55 8.24 8.46 1fv3A1 VAL 1227 HA 0.03 0.24 0.74 -0.75 4.13 4.39 1fv3A1 VAL 1227 HB -0.06 0.01 0.11 -0.04 2.12 2.14 1fv3A1 VAL 1227 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 1fv3A1 VAL 1227 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 1fv3A1 GLY 1228 H 0.05 0.68 0.16 -0.55 8.43 8.78 1fv3A1 GLY 1228 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 1fv3A1 GLY 1228 HA3 -0.10 -0.01 0.58 -0.51 4.01 3.97 1fv3A1 TYR 1229 H 0.15 0.11 -0.36 -0.55 8.29 7.63 1fv3A1 TYR 1229 HA -0.04 -0.01 0.38 -0.75 4.56 4.13 1fv3A1 TYR 1229 HB2 -0.03 0.04 -0.04 -0.04 3.06 2.99 1fv3A1 TYR 1229 HB3 -0.04 0.01 -0.10 -0.04 2.98 2.80 1fv3A1 TYR 1229 HD2 -0.06 0.15 -0.10 -0.04 7.15 7.10 1fv3A1 TYR 1229 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.75 1fv3A1 ASN 1230 H -0.52 -0.01 0.20 -0.55 8.53 7.65 1fv3A1 ASN 1230 HA -0.07 0.23 0.86 -0.75 4.76 5.03 1fv3A1 ASN 1230 HB2 -0.07 -0.04 0.09 -0.04 2.88 2.83 1fv3A1 ASN 1230 HB3 -0.07 0.15 -0.16 -0.04 2.79 2.68 1fv3A1 ASN 1230 HD21 -0.11 -0.04 -0.04 -0.04 7.03 6.80 1fv3A1 ASN 1230 HD22 -0.08 0.07 -0.03 -0.04 7.74 7.66 1fv3A1 ALA 1231 H -0.85 -0.03 0.08 -0.55 8.40 7.06 1fv3A1 ALA 1231 HA -0.20 0.05 0.41 -0.75 4.34 3.84 1fv3A1 ALA 1231 HB3 -0.22 0.01 0.07 -0.04 1.41 1.24 1fv3A1 PRO 1232 HA -0.04 0.05 0.41 -0.51 4.44 4.36 1fv3A1 PRO 1232 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 1fv3A1 PRO 1232 HB3 -0.04 0.04 0.15 -0.04 2.02 2.13 1fv3A1 PRO 1232 HG2 -0.04 0.00 0.14 -0.04 2.03 2.09 1fv3A1 PRO 1232 HG3 -0.04 0.02 0.10 -0.04 2.03 2.07 1fv3A1 PRO 1232 HD2 -0.10 0.00 0.24 -0.04 3.68 3.78 1fv3A1 PRO 1232 HD3 -0.08 0.18 0.21 -0.04 3.65 3.91 1fv3A1 GLY 1233 H -0.02 0.13 0.11 -0.55 8.43 8.11 1fv3A1 GLY 1233 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.81 1fv3A1 GLY 1233 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 1fv3A1 ILE 1234 H -0.00 0.38 -0.71 -0.55 8.25 7.36 1fv3A1 ILE 1234 HA -0.02 0.09 0.65 -0.75 4.18 4.15 1fv3A1 ILE 1234 HB 0.12 0.06 0.01 -0.04 1.89 2.04 1fv3A1 ILE 1234 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1fv3A1 ILE 1234 HG13 0.01 0.09 -0.15 -0.04 1.21 1.12 1fv3A1 ILE 1234 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 1fv3A1 ILE 1234 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1fv3A1 PRO 1235 HA -0.13 0.05 0.43 -0.51 4.44 4.28 1fv3A1 PRO 1235 HB2 -0.50 -0.12 0.10 -0.04 2.28 1.71 1fv3A1 PRO 1235 HB3 -0.24 0.01 0.08 -0.04 2.02 1.83 1fv3A1 PRO 1235 HG2 -0.05 -0.01 0.12 -0.04 2.03 2.04 1fv3A1 PRO 1235 HG3 -0.05 0.09 0.11 -0.04 2.03 2.13 1fv3A1 PRO 1235 HD2 -0.09 0.03 0.25 -0.04 3.68 3.84 1fv3A1 PRO 1235 HD3 -0.04 0.40 0.39 -0.04 3.65 4.36 1fv3A1 LEU 1236 H -0.15 0.19 0.11 -0.55 8.37 7.97 1fv3A1 LEU 1236 HA -0.28 0.15 0.97 -0.75 4.35 4.44 1fv3A1 LEU 1236 HB2 0.04 0.10 -0.17 -0.04 1.64 1.56 1fv3A1 LEU 1236 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 1fv3A1 LEU 1236 HG -0.04 0.09 -0.53 -0.04 1.64 1.12 1fv3A1 LEU 1236 HD13 -0.06 -0.00 -0.29 -0.04 0.93 0.54 1fv3A1 LEU 1236 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.54 1fv3A1 TYR 1237 H -0.24 0.49 0.14 -0.55 8.29 8.13 1fv3A1 TYR 1237 HA 0.07 -0.05 0.56 -0.75 4.56 4.39 1fv3A1 TYR 1237 HB2 0.12 0.12 0.24 -0.04 3.06 3.50 1fv3A1 TYR 1237 HB3 0.10 0.23 0.21 -0.04 2.98 3.47 1fv3A1 TYR 1237 HD2 0.09 0.12 -0.01 -0.04 7.15 7.31 1fv3A1 TYR 1237 HE2 0.04 0.04 0.02 -0.04 6.85 6.90 1fv3A1 LYS 1238 H 0.21 0.04 0.27 -0.55 8.42 8.39 1fv3A1 LYS 1238 HA 0.14 0.21 0.86 -0.75 4.32 4.78 1fv3A1 LYS 1238 HB2 0.06 -0.02 0.24 -0.04 1.87 2.11 1fv3A1 LYS 1238 HB3 0.06 0.07 -0.15 -0.04 1.79 1.74 1fv3A1 LYS 1238 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.38 1fv3A1 LYS 1238 HG3 0.09 0.13 -0.05 -0.04 1.46 1.59 1fv3A1 LYS 1238 HD2 0.30 -0.07 -0.02 -0.04 1.69 1.85 1fv3A1 LYS 1238 HD3 0.27 -0.02 -0.15 -0.04 1.68 1.74 1fv3A1 LYS 1238 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1fv3A1 LYS 1238 HE3 0.08 0.04 0.00 -0.04 2.99 3.08 1fv3A1 LYS 1239 H 0.14 -0.00 0.16 -0.55 8.42 8.16 1fv3A1 LYS 1239 HA -0.00 0.16 0.67 -0.75 4.32 4.40 1fv3A1 LYS 1239 HB2 -0.60 -0.03 0.11 -0.04 1.87 1.31 1fv3A1 LYS 1239 HB3 -0.11 -0.02 0.14 -0.04 1.79 1.76 1fv3A1 LYS 1239 HG2 -0.31 -0.01 -0.27 -0.04 1.46 0.83 1fv3A1 LYS 1239 HG3 -0.57 0.04 -0.02 -0.04 1.46 0.88 1fv3A1 LYS 1239 HD2 -0.92 -0.01 -0.03 -0.04 1.69 0.69 1fv3A1 LYS 1239 HD3 -0.50 -0.03 -0.04 -0.04 1.68 1.07 1fv3A1 LYS 1239 HE2 -1.22 -0.02 -0.09 -0.04 2.99 1.62 1fv3A1 LYS 1239 HE3 -1.72 0.02 -0.07 -0.04 2.99 1.19 1fv3A1 MET 1240 H 0.17 0.67 0.48 -0.55 8.47 9.24 1fv3A1 MET 1240 HA 0.28 0.36 1.05 -0.75 4.52 5.45 1fv3A1 MET 1240 HB2 0.16 -0.02 -0.03 -0.04 2.15 2.22 1fv3A1 MET 1240 HB3 0.15 -0.06 -0.07 -0.04 2.03 2.00 1fv3A1 MET 1240 HG2 0.14 0.00 -0.28 -0.04 2.63 2.45 1fv3A1 MET 1240 HG3 0.14 0.19 -0.17 -0.04 2.56 2.67 1fv3A1 MET 1240 HE3 0.08 0.03 -0.14 -0.04 2.10 2.02 1fv3A1 GLU 1241 H 0.28 0.52 0.33 -0.55 8.60 9.19 1fv3A1 GLU 1241 HA -0.06 0.37 0.93 -0.75 4.29 4.78 1fv3A1 GLU 1241 HB2 0.19 0.00 -0.07 -0.04 2.09 2.18 1fv3A1 GLU 1241 HB3 0.30 -0.09 0.10 -0.04 1.99 2.25 1fv3A1 GLU 1241 HG2 -0.11 -0.02 -0.31 -0.04 2.34 1.86 1fv3A1 GLU 1241 HG3 -0.63 0.12 -0.24 -0.04 2.34 1.54 1fv3A1 ALA 1242 H -0.05 0.45 0.20 -0.55 8.40 8.45 1fv3A1 ALA 1242 HA 0.01 0.20 1.05 -0.75 4.34 4.85 1fv3A1 ALA 1242 HB3 -0.08 0.00 0.03 -0.04 1.41 1.31 1fv3A1 VAL 1243 H -0.00 0.78 0.42 -0.55 8.24 8.90 1fv3A1 VAL 1243 HA -0.04 0.10 0.97 -0.75 4.13 4.41 1fv3A1 VAL 1243 HB 0.02 -0.05 -0.25 -0.04 2.12 1.79 1fv3A1 VAL 1243 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 1fv3A1 VAL 1243 HG23 0.04 0.02 -0.39 -0.04 0.95 0.58 1fv3A1 LYS 1244 H -0.02 0.24 0.06 -0.55 8.42 8.14 1fv3A1 LYS 1244 HA -0.00 0.17 0.93 -0.75 4.32 4.65 1fv3A1 LYS 1244 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1fv3A1 LYS 1244 HB3 -0.01 -0.02 0.22 -0.04 1.79 1.95 1fv3A1 LYS 1244 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1fv3A1 LYS 1244 HG3 -0.00 -0.11 -0.13 -0.04 1.46 1.18 1fv3A1 LYS 1244 HD2 0.01 -0.07 0.14 -0.04 1.69 1.72 1fv3A1 LYS 1244 HD3 0.02 0.02 0.16 -0.04 1.68 1.85 1fv3A1 LYS 1244 HE2 0.04 -0.02 0.05 -0.04 2.99 3.02 1fv3A1 LYS 1244 HE3 0.01 -0.08 -0.23 -0.04 2.99 2.66 1fv3A1 LEU 1245 H -0.02 0.17 -0.02 -0.55 8.37 7.95 1fv3A1 LEU 1245 HA 0.00 0.21 0.77 -0.75 4.35 4.57 1fv3A1 LEU 1245 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1fv3A1 LEU 1245 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 1fv3A1 LEU 1245 HG 0.05 -0.00 -0.05 -0.04 1.64 1.59 1fv3A1 LEU 1245 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.73 1fv3A1 LEU 1245 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 1fv3A1 ARG 1246 H -0.02 0.28 -0.08 -0.55 8.46 8.09 1fv3A1 ARG 1246 HA -0.02 0.05 0.42 -0.75 4.34 4.04 1fv3A1 ARG 1246 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.89 1fv3A1 ARG 1246 HB3 -0.03 0.27 -0.06 -0.04 1.80 1.94 1fv3A1 ARG 1246 HG2 -0.05 -0.21 -0.40 -0.04 1.67 0.97 1fv3A1 ARG 1246 HG3 -0.05 0.04 -0.31 -0.04 1.67 1.32 1fv3A1 ARG 1246 HD2 -0.05 0.20 -0.13 -0.04 3.22 3.20 1fv3A1 ARG 1246 HD3 -0.08 -0.11 -0.19 -0.04 3.22 2.79 1fv3A1 ASP 1247 H -0.02 0.15 0.13 -0.55 8.40 8.11 1fv3A1 ASP 1247 HA -0.02 -0.02 0.38 -0.75 4.63 4.21 1fv3A1 ASP 1247 HB2 -0.03 -0.00 -0.19 -0.04 2.71 2.45 1fv3A1 ASP 1247 HB3 -0.03 0.17 0.07 -0.04 2.70 2.87 1fv3A1 LEU 1248 H -0.03 0.04 0.04 -0.55 8.37 7.88 1fv3A1 LEU 1248 HA 0.00 0.19 0.22 -0.75 4.35 4.00 1fv3A1 LEU 1248 HB2 -0.03 -0.10 0.09 -0.04 1.64 1.56 1fv3A1 LEU 1248 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.53 1fv3A1 LEU 1248 HG -0.02 0.09 0.04 -0.04 1.64 1.70 1fv3A1 LEU 1248 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1fv3A1 LEU 1248 HD23 -0.05 0.01 0.06 -0.04 0.89 0.87 1fv3A1 LYS 1249 H -0.04 -0.07 -0.18 -0.55 8.42 7.58 1fv3A1 LYS 1249 HA -0.06 0.12 0.45 -0.75 4.32 4.07 1fv3A1 LYS 1249 HB2 0.01 -0.06 0.03 -0.04 1.87 1.81 1fv3A1 LYS 1249 HB3 0.08 0.04 0.03 -0.04 1.79 1.90 1fv3A1 LYS 1249 HG2 -0.37 0.04 -0.01 -0.04 1.46 1.08 1fv3A1 LYS 1249 HG3 -0.12 -0.10 0.01 -0.04 1.46 1.21 1fv3A1 LYS 1249 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 1fv3A1 LYS 1249 HD3 0.24 0.09 0.01 -0.04 1.68 1.98 1fv3A1 LYS 1249 HE2 -0.11 0.00 -0.01 -0.04 2.99 2.82 1fv3A1 LYS 1249 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 1fv3A1 THR 1250 H -0.02 0.10 -0.27 -0.55 8.28 7.53 1fv3A1 THR 1250 HA -0.12 0.07 0.50 -0.75 4.39 4.08 1fv3A1 THR 1250 HB -0.00 0.12 0.12 -0.04 4.32 4.52 1fv3A1 THR 1250 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 1fv3A1 TYR 1251 H -0.21 0.15 0.11 -0.55 8.29 7.79 1fv3A1 TYR 1251 HA 0.06 0.14 0.60 -0.75 4.56 4.61 1fv3A1 TYR 1251 HB2 0.03 0.01 0.16 -0.04 3.06 3.21 1fv3A1 TYR 1251 HB3 0.06 0.01 -0.07 -0.04 2.98 2.94 1fv3A1 TYR 1251 HD2 -0.01 0.14 -0.05 -0.04 7.15 7.19 1fv3A1 TYR 1251 HE2 0.14 0.01 0.01 -0.04 6.85 6.96 1fv3A1 SER 1252 H 0.13 0.52 0.21 -0.55 8.46 8.78 1fv3A1 SER 1252 HA 0.21 0.27 0.95 -0.75 4.49 5.16 1fv3A1 SER 1252 HB2 -0.06 -0.11 -0.04 -0.04 3.95 3.70 1fv3A1 SER 1252 HB3 -0.04 -0.07 -0.33 -0.04 3.93 3.46 1fv3A1 VAL 1253 H 0.20 0.50 0.41 -0.55 8.24 8.80 1fv3A1 VAL 1253 HA 0.05 0.20 0.99 -0.75 4.13 4.61 1fv3A1 VAL 1253 HB 0.31 -0.03 0.03 -0.04 2.12 2.39 1fv3A1 VAL 1253 HG13 -0.03 -0.04 -0.12 -0.04 0.97 0.74 1fv3A1 VAL 1253 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 1fv3A1 GLN 1254 H 0.04 0.64 0.46 -0.55 8.47 9.06 1fv3A1 GLN 1254 HA 0.14 0.31 0.96 -0.75 4.36 5.02 1fv3A1 GLN 1254 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.17 1fv3A1 GLN 1254 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 1fv3A1 GLN 1254 HG2 -0.10 -0.07 -0.05 -0.04 2.40 2.15 1fv3A1 GLN 1254 HG3 -0.06 0.28 0.07 -0.04 2.39 2.64 1fv3A1 GLN 1254 HE21 -0.04 0.14 -0.21 -0.04 6.97 6.82 1fv3A1 GLN 1254 HE22 -0.07 0.03 -0.20 -0.04 7.69 7.41 1fv3A1 LEU 1255 H 0.12 0.26 0.25 -0.55 8.37 8.44 1fv3A1 LEU 1255 HA 0.07 0.28 1.04 -0.75 4.35 4.98 1fv3A1 LEU 1255 HB2 0.05 -0.04 0.14 -0.04 1.64 1.74 1fv3A1 LEU 1255 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 1fv3A1 LEU 1255 HG 0.14 -0.03 -0.46 -0.04 1.64 1.25 1fv3A1 LEU 1255 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 1fv3A1 LEU 1255 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 1fv3A1 LYS 1256 H 0.12 0.67 0.34 -0.55 8.42 8.99 1fv3A1 LYS 1256 HA 0.11 0.19 0.84 -0.75 4.32 4.71 1fv3A1 LYS 1256 HB2 0.16 -0.01 -0.03 -0.04 1.87 1.94 1fv3A1 LYS 1256 HB3 0.20 -0.05 0.10 -0.04 1.79 2.00 1fv3A1 LYS 1256 HG2 -0.08 0.04 -0.14 -0.04 1.46 1.23 1fv3A1 LYS 1256 HG3 0.31 -0.05 -0.12 -0.04 1.46 1.56 1fv3A1 LYS 1256 HD2 0.15 0.01 -0.12 -0.04 1.69 1.70 1fv3A1 LYS 1256 HD3 -1.04 0.03 -0.21 -0.04 1.68 0.41 1fv3A1 LYS 1256 HE2 -0.24 -0.06 -0.07 -0.04 2.99 2.58 1fv3A1 LYS 1256 HE3 0.11 0.00 -0.08 -0.04 2.99 2.98 1fv3A1 LEU 1257 H 0.05 0.55 0.20 -0.55 8.37 8.62 1fv3A1 LEU 1257 HA 0.17 0.28 0.75 -0.75 4.35 4.80 1fv3A1 LEU 1257 HB2 0.09 0.01 -0.07 -0.04 1.64 1.63 1fv3A1 LEU 1257 HB3 0.05 -0.10 -0.06 -0.04 1.64 1.48 1fv3A1 LEU 1257 HG 0.13 0.02 -0.18 -0.04 1.64 1.57 1fv3A1 LEU 1257 HD13 0.15 0.07 -0.15 -0.04 0.93 0.96 1fv3A1 LEU 1257 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.80 1fv3A1 TYR 1258 H 0.26 0.61 0.30 -0.55 8.29 8.92 1fv3A1 TYR 1258 HA -0.02 0.19 1.10 -0.75 4.56 5.07 1fv3A1 TYR 1258 HB2 -0.06 -0.00 0.03 -0.04 3.06 2.98 1fv3A1 TYR 1258 HB3 -0.08 -0.02 0.07 -0.04 2.98 2.91 1fv3A1 TYR 1258 HD2 0.03 0.05 -0.30 -0.04 7.15 6.89 1fv3A1 TYR 1258 HE2 0.15 0.01 -0.15 -0.04 6.85 6.82 1fv3A1 ASP 1259 H -0.06 0.44 0.25 -0.55 8.40 8.47 1fv3A1 ASP 1259 HA -0.62 0.20 0.81 -0.75 4.63 4.27 1fv3A1 ASP 1259 HB2 -1.40 -0.02 0.15 -0.04 2.71 1.39 1fv3A1 ASP 1259 HB3 -0.47 0.10 0.00 -0.04 2.70 2.29 1fv3A1 ASP 1260 H -0.44 0.19 0.11 -0.55 8.40 7.72 1fv3A1 ASP 1260 HA 0.04 0.15 0.33 -0.75 4.63 4.40 1fv3A1 ASP 1260 HB2 0.14 0.06 0.19 -0.04 2.71 3.06 1fv3A1 ASP 1260 HB3 0.38 -0.01 0.11 -0.04 2.70 3.14 1fv3A1 LYS 1261 H -0.08 -0.02 -0.66 -0.55 8.42 7.10 1fv3A1 LYS 1261 HA -0.02 0.27 0.77 -0.75 4.32 4.60 1fv3A1 LYS 1261 HB2 -0.01 0.04 -0.07 -0.04 1.87 1.79 1fv3A1 LYS 1261 HB3 -0.04 -0.09 -0.04 -0.04 1.79 1.59 1fv3A1 LYS 1261 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 1fv3A1 LYS 1261 HG3 -0.01 0.02 0.16 -0.04 1.46 1.59 1fv3A1 LYS 1261 HD2 -0.01 0.05 0.12 -0.04 1.69 1.82 1fv3A1 LYS 1261 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1fv3A1 LYS 1261 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1fv3A1 LYS 1261 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1fv3A1 ASN 1262 H -0.02 0.38 0.11 -0.55 8.53 8.45 1fv3A1 ASN 1262 HA 0.08 0.07 0.29 -0.75 4.76 4.44 1fv3A1 ASN 1262 HB2 -0.06 -0.02 0.12 -0.04 2.88 2.88 1fv3A1 ASN 1262 HB3 -0.07 -0.03 -0.29 -0.04 2.79 2.35 1fv3A1 ASN 1262 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1fv3A1 ASN 1262 HD22 0.06 -0.06 0.23 -0.04 7.74 7.94 1fv3A1 ALA 1263 H -0.01 -0.11 -0.13 -0.55 8.40 7.60 1fv3A1 ALA 1263 HA -0.01 0.20 0.75 -0.75 4.34 4.52 1fv3A1 ALA 1263 HB3 -0.05 0.01 0.00 -0.04 1.41 1.33 1fv3A1 SER 1264 H -0.11 0.16 0.15 -0.55 8.46 8.12 1fv3A1 SER 1264 HA -0.37 0.24 0.75 -0.75 4.49 4.35 1fv3A1 SER 1264 HB2 -0.34 0.07 0.04 -0.04 3.95 3.67 1fv3A1 SER 1264 HB3 -0.21 -0.00 0.16 -0.04 3.93 3.84 1fv3A1 LEU 1265 H -0.14 0.93 0.30 -0.55 8.37 8.91 1fv3A1 LEU 1265 HA -0.06 0.15 0.67 -0.75 4.35 4.36 1fv3A1 LEU 1265 HB2 -0.01 0.02 -0.21 -0.04 1.64 1.40 1fv3A1 LEU 1265 HB3 -0.06 0.02 0.01 -0.04 1.64 1.56 1fv3A1 LEU 1265 HG -0.08 -0.06 -0.35 -0.04 1.64 1.11 1fv3A1 LEU 1265 HD13 0.06 0.00 -0.28 -0.04 0.93 0.68 1fv3A1 LEU 1265 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1fv3A1 GLY 1266 H -0.00 0.06 -0.17 -0.55 8.43 7.77 1fv3A1 GLY 1266 HA2 0.31 -0.03 -0.01 -0.51 4.01 3.77 1fv3A1 GLY 1266 HA3 0.16 0.06 0.33 -0.51 4.01 4.05 1fv3A1 LEU 1267 H 0.29 0.27 0.23 -0.55 8.37 8.62 1fv3A1 LEU 1267 HA 0.10 0.25 0.85 -0.75 4.35 4.79 1fv3A1 LEU 1267 HB2 0.11 -0.10 0.10 -0.04 1.64 1.72 1fv3A1 LEU 1267 HB3 -0.09 0.12 0.11 -0.04 1.64 1.73 1fv3A1 LEU 1267 HG -0.68 -0.09 0.04 -0.04 1.64 0.87 1fv3A1 LEU 1267 HD13 -0.52 -0.01 -0.10 -0.04 0.93 0.26 1fv3A1 LEU 1267 HD23 -0.09 -0.00 -0.14 -0.04 0.89 0.61 1fv3A1 VAL 1268 H 0.11 0.64 0.43 -0.55 8.24 8.87 1fv3A1 VAL 1268 HA 0.17 0.27 0.83 -0.75 4.13 4.64 1fv3A1 VAL 1268 HB 0.06 -0.09 0.18 -0.04 2.12 2.23 1fv3A1 VAL 1268 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 1fv3A1 VAL 1268 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1fv3A1 GLY 1269 H 0.29 0.69 0.36 -0.55 8.43 9.22 1fv3A1 GLY 1269 HA2 0.46 0.12 0.44 -0.51 4.01 4.53 1fv3A1 GLY 1269 HA3 0.15 -0.04 0.32 -0.51 4.01 3.93 1fv3A1 THR 1270 H 0.19 0.19 0.15 -0.55 8.28 8.26 1fv3A1 THR 1270 HA 0.23 0.35 1.01 -0.75 4.39 5.22 1fv3A1 THR 1270 HB 0.11 -0.09 -0.17 -0.04 4.32 4.12 1fv3A1 THR 1270 HG23 0.28 0.00 -0.37 -0.04 1.22 1.09 1fv3A1 HIS 1271 H 0.13 0.51 0.14 -0.55 8.41 8.65 1fv3A1 HIS 1271 HA -0.20 0.05 0.67 -0.75 4.63 4.40 1fv3A1 HIS 1271 HB2 -0.09 -0.01 -0.29 -0.04 3.26 2.83 1fv3A1 HIS 1271 HB3 -0.23 0.00 0.01 -0.04 3.20 2.94 1fv3A1 HIS 1271 HD2 -0.90 0.23 -0.14 -0.04 6.97 6.11 1fv3A1 HIS 1271 HE1 -0.39 -0.03 -0.01 -0.04 7.75 7.28 1fv3A1 ASN 1272 H -0.42 0.10 0.13 -0.55 8.53 7.79 1fv3A1 ASN 1272 HA -0.11 0.18 0.60 -0.75 4.76 4.68 1fv3A1 ASN 1272 HB2 -0.16 -0.03 0.09 -0.04 2.88 2.73 1fv3A1 ASN 1272 HB3 -0.23 -0.03 0.11 -0.04 2.79 2.59 1fv3A1 ASN 1272 HD21 -0.04 -0.00 -0.18 -0.04 7.03 6.77 1fv3A1 ASN 1272 HD22 -0.05 -0.05 -0.21 -0.04 7.74 7.39 1fv3A1 GLY 1273 H -0.09 0.74 0.54 -0.55 8.43 9.07 1fv3A1 GLY 1273 HA2 -0.16 0.02 0.44 -0.51 4.01 3.81 1fv3A1 GLY 1273 HA3 -0.39 0.04 0.38 -0.51 4.01 3.52 1fv3A1 GLN 1274 H 0.11 0.23 0.20 -0.55 8.47 8.46 1fv3A1 GLN 1274 HA 0.01 0.23 0.83 -0.75 4.36 4.67 1fv3A1 GLN 1274 HB2 0.01 -0.09 -0.03 -0.04 2.15 2.01 1fv3A1 GLN 1274 HB3 0.02 0.02 -0.08 -0.04 2.02 1.95 1fv3A1 GLN 1274 HG2 0.01 0.00 -0.15 -0.04 2.40 2.22 1fv3A1 GLN 1274 HG3 0.00 -0.02 -0.21 -0.04 2.39 2.12 1fv3A1 GLN 1274 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1fv3A1 GLN 1274 HE22 0.01 0.13 -0.05 -0.04 7.69 7.73 1fv3A1 ILE 1275 H -0.02 0.30 -0.06 -0.55 8.25 7.91 1fv3A1 ILE 1275 HA -0.03 0.13 0.90 -0.75 4.18 4.43 1fv3A1 ILE 1275 HB -0.26 0.00 0.09 -0.04 1.89 1.68 1fv3A1 ILE 1275 HG12 -0.14 0.11 -0.11 -0.04 1.49 1.31 1fv3A1 ILE 1275 HG13 -0.20 -0.05 -0.49 -0.04 1.21 0.43 1fv3A1 ILE 1275 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.73 1fv3A1 ILE 1275 HD13 -0.60 -0.00 -0.07 -0.04 0.88 0.17 1fv3A1 GLY 1276 H -0.00 0.16 0.04 -0.55 8.43 8.08 1fv3A1 GLY 1276 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1fv3A1 GLY 1276 HA3 0.02 0.02 0.44 -0.51 4.01 3.97 1fv3A1 ASN 1277 H 0.02 0.10 0.20 -0.55 8.53 8.30 1fv3A1 ASN 1277 HA 0.01 0.36 1.25 -0.75 4.76 5.63 1fv3A1 ASN 1277 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1fv3A1 ASN 1277 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 1fv3A1 ASN 1277 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1fv3A1 ASN 1277 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1fv3A1 ASP 1278 H 0.04 0.22 0.00 -0.55 8.40 8.12 1fv3A1 ASP 1278 HA 0.01 0.08 0.62 -0.75 4.63 4.59 1fv3A1 ASP 1278 HB2 0.08 -0.02 0.07 -0.04 2.71 2.80 1fv3A1 ASP 1278 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1fv3A1 PRO 1279 HA 0.00 0.11 0.55 -0.51 4.44 4.59 1fv3A1 PRO 1279 HB2 0.00 0.07 0.06 -0.04 2.28 2.38 1fv3A1 PRO 1279 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1fv3A1 PRO 1279 HG2 -0.02 0.07 -0.04 -0.04 2.03 1.99 1fv3A1 PRO 1279 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1fv3A1 PRO 1279 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 1fv3A1 PRO 1279 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 1fv3A1 ASN 1280 H 0.00 0.06 0.12 -0.55 8.53 8.17 1fv3A1 ASN 1280 HA -0.00 0.08 0.43 -0.75 4.76 4.52 1fv3A1 ASN 1280 HB2 -0.01 -0.02 0.12 -0.04 2.88 2.94 1fv3A1 ASN 1280 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.81 1fv3A1 ASN 1280 HD21 -0.05 -0.05 -0.10 -0.04 7.03 6.79 1fv3A1 ASN 1280 HD22 -0.02 -0.00 -0.09 -0.04 7.74 7.58 1fv3A1 ARG 1281 H 0.00 0.64 0.47 -0.55 8.46 9.02 1fv3A1 ARG 1281 HA 0.06 0.15 0.81 -0.75 4.34 4.61 1fv3A1 ARG 1281 HB2 0.05 0.03 -0.04 -0.04 1.90 1.90 1fv3A1 ARG 1281 HB3 0.17 -0.05 -0.13 -0.04 1.80 1.75 1fv3A1 ARG 1281 HG2 0.07 -0.01 -0.01 -0.04 1.67 1.68 1fv3A1 ARG 1281 HG3 -0.00 0.21 -0.39 -0.04 1.67 1.45 1fv3A1 ARG 1281 HD2 -0.07 0.10 -0.13 -0.04 3.22 3.08 1fv3A1 ARG 1281 HD3 -0.42 -0.08 -0.13 -0.04 3.22 2.55 1fv3A1 ASP 1282 H 0.14 0.25 0.16 -0.55 8.40 8.41 1fv3A1 ASP 1282 HA 0.03 0.10 0.63 -0.75 4.63 4.64 1fv3A1 ASP 1282 HB2 0.11 -0.01 0.24 -0.04 2.71 3.01 1fv3A1 ASP 1282 HB3 0.08 0.01 -0.03 -0.04 2.70 2.72 1fv3A1 ILE 1283 H 0.13 0.51 0.16 -0.55 8.25 8.50 1fv3A1 ILE 1283 HA 0.34 0.27 0.75 -0.75 4.18 4.79 1fv3A1 ILE 1283 HB 0.30 0.05 0.11 -0.04 1.89 2.30 1fv3A1 ILE 1283 HG12 -0.36 -0.02 -0.08 -0.04 1.49 0.99 1fv3A1 ILE 1283 HG13 0.20 -0.07 -0.29 -0.04 1.21 1.01 1fv3A1 ILE 1283 HG23 0.17 0.02 -0.09 -0.04 0.93 0.99 1fv3A1 ILE 1283 HD13 0.07 0.02 -0.18 -0.04 0.88 0.75 1fv3A1 LEU 1284 H 0.28 0.48 0.32 -0.55 8.37 8.89 1fv3A1 LEU 1284 HA 0.26 0.16 0.51 -0.75 4.35 4.53 1fv3A1 LEU 1284 HB2 0.16 -0.10 0.16 -0.04 1.64 1.82 1fv3A1 LEU 1284 HB3 0.11 0.06 0.02 -0.04 1.64 1.79 1fv3A1 LEU 1284 HG 0.12 -0.08 -0.10 -0.04 1.64 1.55 1fv3A1 LEU 1284 HD13 -0.23 0.00 -0.11 -0.04 0.93 0.56 1fv3A1 LEU 1284 HD23 0.29 0.01 -0.21 -0.04 0.89 0.93 1fv3A1 ILE 1285 H 0.23 0.86 0.40 -0.55 8.25 9.18 1fv3A1 ILE 1285 HA 0.11 0.16 0.83 -0.75 4.18 4.53 1fv3A1 ILE 1285 HB 0.08 -0.02 -0.32 -0.04 1.89 1.59 1fv3A1 ILE 1285 HG12 0.17 -0.03 -0.43 -0.04 1.49 1.16 1fv3A1 ILE 1285 HG13 0.23 0.05 -0.47 -0.04 1.21 0.98 1fv3A1 ILE 1285 HG23 0.23 0.01 -0.45 -0.04 0.93 0.69 1fv3A1 ILE 1285 HD13 0.25 -0.02 -0.51 -0.04 0.88 0.55 1fv3A1 ALA 1286 H 0.01 0.66 0.20 -0.55 8.40 8.72 1fv3A1 ALA 1286 HA 0.15 0.23 0.61 -0.75 4.34 4.58 1fv3A1 ALA 1286 HB3 0.03 0.00 -0.10 -0.04 1.41 1.31 1fv3A1 SER 1287 H 0.25 0.61 0.11 -0.55 8.46 8.87 1fv3A1 SER 1287 HA 0.06 0.36 0.82 -0.75 4.49 4.98 1fv3A1 SER 1287 HB2 0.01 0.07 -0.08 -0.04 3.95 3.91 1fv3A1 SER 1287 HB3 0.06 0.01 -0.10 -0.04 3.93 3.86 1fv3A1 ASN 1288 H 0.12 0.35 0.13 -0.55 8.53 8.58 1fv3A1 ASN 1288 HA 0.42 0.03 0.55 -0.75 4.76 5.00 1fv3A1 ASN 1288 HB2 0.08 0.08 0.08 -0.04 2.88 3.08 1fv3A1 ASN 1288 HB3 0.09 0.02 0.05 -0.04 2.79 2.91 1fv3A1 ASN 1288 HD21 -0.05 0.53 0.02 -0.04 7.03 7.49 1fv3A1 ASN 1288 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.69 1fv3A1 TRP 1289 H 0.27 0.10 -0.26 -0.55 7.97 7.53 1fv3A1 TRP 1289 HA 0.02 0.12 0.34 -0.75 4.62 4.34 1fv3A1 TRP 1289 HB2 -0.13 0.03 0.02 -0.04 3.23 3.12 1fv3A1 TRP 1289 HB3 -0.41 -0.02 -0.06 -0.04 3.23 2.70 1fv3A1 TRP 1289 HD1 -0.05 0.02 -0.02 -0.04 7.22 7.13 1fv3A1 TRP 1289 HE1 -0.09 0.03 -0.03 -0.04 10.20 10.06 1fv3A1 TRP 1289 HE3 -1.11 -0.04 -0.28 -0.04 7.59 6.12 1fv3A1 TRP 1289 HZ2 -0.41 0.03 -0.03 -0.04 7.44 6.99 1fv3A1 TRP 1289 HZ3 -0.08 -0.07 -0.03 -0.04 7.13 6.91 1fv3A1 TRP 1289 HH2 -0.34 0.02 -0.01 -0.04 7.19 6.82 1fv3A1 TYR 1290 H 0.21 0.22 -0.29 -0.55 8.29 7.88 1fv3A1 TYR 1290 HA 0.03 0.05 0.38 -0.75 4.56 4.27 1fv3A1 TYR 1290 HB2 -0.06 0.04 0.04 -0.04 3.06 3.04 1fv3A1 TYR 1290 HB3 -0.08 0.02 -0.04 -0.04 2.98 2.84 1fv3A1 TYR 1290 HD2 0.23 0.07 0.02 -0.04 7.15 7.43 1fv3A1 TYR 1290 HE2 0.15 0.01 -0.13 -0.04 6.85 6.84 1fv3A1 PHE 1291 H 0.29 0.29 -0.52 -0.55 8.34 7.85 1fv3A1 PHE 1291 HA 0.04 0.06 0.32 -0.75 4.62 4.28 1fv3A1 PHE 1291 HB2 0.02 0.33 0.13 -0.04 3.15 3.59 1fv3A1 PHE 1291 HB3 -0.00 0.01 0.07 -0.04 3.06 3.10 1fv3A1 PHE 1291 HD2 0.04 0.01 0.08 -0.04 7.28 7.37 1fv3A1 PHE 1291 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1fv3A1 PHE 1291 HZ 0.00 0.01 -0.09 -0.04 7.32 7.21 1fv3A1 ASN 1292 H -0.06 0.48 -0.36 -0.55 8.53 8.04 1fv3A1 ASN 1292 HA -0.08 0.23 1.03 -0.75 4.76 5.19 1fv3A1 ASN 1292 HB2 -0.29 0.03 0.04 -0.04 2.88 2.62 1fv3A1 ASN 1292 HB3 -0.23 -0.02 0.17 -0.04 2.79 2.66 1fv3A1 ASN 1292 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 1fv3A1 ASN 1292 HD22 -0.18 0.03 0.04 -0.04 7.74 7.58 1fv3A1 HIS 1293 H -0.06 0.55 -0.09 -0.55 8.41 8.25 1fv3A1 HIS 1293 HA -0.18 0.19 0.87 -0.75 4.63 4.75 1fv3A1 HIS 1293 HB2 -0.40 0.03 0.13 -0.04 3.26 2.97 1fv3A1 HIS 1293 HB3 -0.18 -0.05 0.21 -0.04 3.20 3.14 1fv3A1 HIS 1293 HD2 -0.14 -0.02 0.02 -0.04 6.97 6.78 1fv3A1 HIS 1293 HE1 -0.67 -0.01 -0.05 -0.04 7.75 6.98 1fv3A1 LEU 1294 H -0.05 0.21 -0.31 -0.55 8.37 7.67 1fv3A1 LEU 1294 HA -0.03 0.07 0.17 -0.75 4.35 3.81 1fv3A1 LEU 1294 HB2 -0.01 0.04 0.01 -0.04 1.64 1.63 1fv3A1 LEU 1294 HB3 -0.02 0.08 0.07 -0.04 1.64 1.72 1fv3A1 LEU 1294 HG -0.05 0.07 0.00 -0.04 1.64 1.63 1fv3A1 LEU 1294 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.85 1fv3A1 LEU 1294 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.59 1fv3A1 LYS 1295 H -0.05 0.05 -0.49 -0.55 8.42 7.37 1fv3A1 LYS 1295 HA -0.03 0.19 0.80 -0.75 4.32 4.52 1fv3A1 LYS 1295 HB2 -0.04 -0.01 -0.10 -0.04 1.87 1.68 1fv3A1 LYS 1295 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.81 1fv3A1 LYS 1295 HG2 -0.04 0.03 -0.10 -0.04 1.46 1.31 1fv3A1 LYS 1295 HG3 -0.06 -0.03 -0.08 -0.04 1.46 1.25 1fv3A1 LYS 1295 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 1fv3A1 LYS 1295 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1fv3A1 LYS 1295 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.88 1fv3A1 LYS 1295 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1fv3A1 ASP 1296 H -0.01 0.49 -0.07 -0.55 8.40 8.26 1fv3A1 ASP 1296 HA 0.00 -0.03 0.35 -0.75 4.63 4.20 1fv3A1 ASP 1296 HB2 0.05 0.15 0.09 -0.04 2.71 2.96 1fv3A1 ASP 1296 HB3 0.04 0.07 0.00 -0.04 2.70 2.77 1fv3A1 LYS 1297 H 0.01 0.05 0.18 -0.55 8.42 8.11 1fv3A1 LYS 1297 HA -0.00 0.19 0.64 -0.75 4.32 4.39 1fv3A1 LYS 1297 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1fv3A1 LYS 1297 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1fv3A1 LYS 1297 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1fv3A1 LYS 1297 HG3 0.01 0.00 -0.15 -0.04 1.46 1.28 1fv3A1 LYS 1297 HD2 0.00 0.00 0.06 -0.04 1.69 1.71 1fv3A1 LYS 1297 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1fv3A1 LYS 1297 HE2 -0.01 -0.04 0.11 -0.04 2.99 3.02 1fv3A1 LYS 1297 HE3 -0.01 0.11 0.36 -0.04 2.99 3.42 1fv3A1 ILE 1298 H 0.01 0.08 -0.01 -0.55 8.25 7.78 1fv3A1 ILE 1298 HA -0.03 0.24 0.87 -0.75 4.18 4.50 1fv3A1 ILE 1298 HB 0.00 -0.05 0.06 -0.04 1.89 1.87 1fv3A1 ILE 1298 HG12 -0.00 0.13 -0.14 -0.04 1.49 1.43 1fv3A1 ILE 1298 HG13 0.00 -0.15 -0.25 -0.04 1.21 0.77 1fv3A1 ILE 1298 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.79 1fv3A1 ILE 1298 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1fv3A1 LEU 1299 H -0.07 0.26 0.05 -0.55 8.37 8.05 1fv3A1 LEU 1299 HA 0.05 0.19 0.85 -0.75 4.35 4.69 1fv3A1 LEU 1299 HB2 -0.03 0.15 -0.25 -0.04 1.64 1.47 1fv3A1 LEU 1299 HB3 -0.11 -0.05 -0.12 -0.04 1.64 1.32 1fv3A1 LEU 1299 HG 0.00 -0.22 -0.02 -0.04 1.64 1.36 1fv3A1 LEU 1299 HD13 0.22 0.00 0.10 -0.04 0.93 1.21 1fv3A1 LEU 1299 HD23 0.00 0.06 -0.18 -0.04 0.89 0.73 1fv3A1 GLY 1300 H 0.12 0.20 0.11 -0.55 8.43 8.32 1fv3A1 GLY 1300 HA2 -0.21 0.11 0.44 -0.51 4.01 3.84 1fv3A1 GLY 1300 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1fv3A1 CYS 1301 H -0.40 0.04 -0.35 -0.55 8.50 7.25 1fv3A1 CYS 1301 HA -0.40 0.32 1.06 -0.75 4.58 4.80 1fv3A1 CYS 1301 HB2 -0.36 0.09 0.17 -0.04 2.97 2.83 1fv3A1 CYS 1301 HB3 -1.65 -0.08 -0.09 -0.04 2.97 1.11 1fv3A1 ASP 1302 H -0.55 0.13 -0.34 -0.55 8.40 7.09 1fv3A1 ASP 1302 HA -0.20 0.27 0.77 -0.75 4.63 4.71 1fv3A1 ASP 1302 HB2 -0.31 0.06 0.14 -0.04 2.71 2.55 1fv3A1 ASP 1302 HB3 -0.29 0.03 -0.01 -0.04 2.70 2.38 1fv3A1 TRP 1303 H 0.09 0.71 0.36 -0.55 7.97 8.59 1fv3A1 TRP 1303 HA -0.18 0.13 1.15 -0.75 4.62 4.97 1fv3A1 TRP 1303 HB2 -0.01 0.01 0.00 -0.04 3.23 3.19 1fv3A1 TRP 1303 HB3 -0.29 0.06 -0.05 -0.04 3.23 2.90 1fv3A1 TRP 1303 HD1 -0.08 0.09 -0.12 -0.04 7.22 7.08 1fv3A1 TRP 1303 HE1 -0.10 0.29 -0.34 -0.04 10.20 10.00 1fv3A1 TRP 1303 HE3 -0.19 0.01 -0.39 -0.04 7.59 6.99 1fv3A1 TRP 1303 HZ2 -0.03 -0.04 -0.24 -0.04 7.44 7.08 1fv3A1 TRP 1303 HZ3 -0.07 0.04 -0.28 -0.04 7.13 6.78 1fv3A1 TRP 1303 HH2 -0.02 -0.02 -0.21 -0.04 7.19 6.90 1fv3A1 TYR 1304 H 0.12 0.87 0.42 -0.55 8.29 9.14 1fv3A1 TYR 1304 HA 0.19 0.26 0.98 -0.75 4.56 5.24 1fv3A1 TYR 1304 HB2 0.04 -0.00 0.22 -0.04 3.06 3.28 1fv3A1 TYR 1304 HB3 0.10 -0.01 0.02 -0.04 2.98 3.05 1fv3A1 TYR 1304 HD2 0.19 0.15 -0.05 -0.04 7.15 7.40 1fv3A1 TYR 1304 HE2 0.21 -0.03 -0.08 -0.04 6.85 6.91 1fv3A1 PHE 1305 H 0.35 0.28 0.12 -0.55 8.34 8.54 1fv3A1 PHE 1305 HA -0.00 0.23 0.85 -0.75 4.62 4.94 1fv3A1 PHE 1305 HB2 -0.27 0.06 0.16 -0.04 3.15 3.06 1fv3A1 PHE 1305 HB3 -0.84 -0.00 -0.01 -0.04 3.06 2.17 1fv3A1 PHE 1305 HD2 -0.10 0.04 -0.21 -0.04 7.28 6.97 1fv3A1 PHE 1305 HE2 -0.04 -0.03 -0.18 -0.04 7.38 7.09 1fv3A1 PHE 1305 HZ -0.16 -0.04 -0.17 -0.04 7.32 6.90 1fv3A1 VAL 1306 H 0.13 0.88 0.22 -0.55 8.24 8.92 1fv3A1 VAL 1306 HA -0.02 0.15 1.04 -0.75 4.13 4.55 1fv3A1 VAL 1306 HB 0.07 -0.10 0.18 -0.04 2.12 2.23 1fv3A1 VAL 1306 HG13 -0.35 0.01 -0.15 -0.04 0.97 0.44 1fv3A1 VAL 1306 HG23 -0.46 0.04 -0.18 -0.04 0.95 0.31 1fv3A1 PRO 1307 HA 0.31 0.18 0.85 -0.51 4.44 5.26 1fv3A1 PRO 1307 HB2 0.33 0.15 -0.04 -0.04 2.28 2.68 1fv3A1 PRO 1307 HB3 0.18 0.10 0.08 -0.04 2.02 2.35 1fv3A1 PRO 1307 HG2 0.64 0.02 0.06 -0.04 2.03 2.70 1fv3A1 PRO 1307 HG3 0.70 0.03 0.05 -0.04 2.03 2.77 1fv3A1 PRO 1307 HD2 0.29 0.08 0.26 -0.04 3.68 4.27 1fv3A1 PRO 1307 HD3 0.19 0.23 0.44 -0.04 3.65 4.46 1fv3A1 THR 1308 H 0.14 0.10 0.16 -0.55 8.28 8.13 1fv3A1 THR 1308 HA -0.12 0.05 0.41 -0.75 4.39 3.98 1fv3A1 THR 1308 HB -0.10 0.00 -0.16 -0.04 4.32 4.02 1fv3A1 THR 1308 HG23 -0.90 0.01 0.05 -0.04 1.22 0.33 1fv3A1 ASP 1309 H 0.22 0.29 0.18 -0.55 8.40 8.55 1fv3A1 ASP 1309 HA 0.05 0.07 0.75 -0.75 4.63 4.74 1fv3A1 ASP 1309 HB2 0.22 0.25 -0.38 -0.04 2.71 2.75 1fv3A1 ASP 1309 HB3 -0.20 -0.02 -0.00 -0.04 2.70 2.44 1fv3A1 GLU 1310 H 0.00 0.20 0.11 -0.55 8.60 8.36 1fv3A1 GLU 1310 HA 0.07 0.07 0.34 -0.75 4.29 4.01 1fv3A1 GLU 1310 HB2 0.16 0.05 -0.12 -0.04 2.09 2.14 1fv3A1 GLU 1310 HB3 0.05 0.02 0.05 -0.04 1.99 2.08 1fv3A1 GLU 1310 HG2 -0.02 0.00 0.09 -0.04 2.34 2.37 1fv3A1 GLU 1310 HG3 -0.05 -0.04 0.10 -0.04 2.34 2.31 1fv3A1 GLY 1311 H -0.02 0.04 -0.36 -0.55 8.43 7.54 1fv3A1 GLY 1311 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 1fv3A1 GLY 1311 HA3 -0.11 0.02 0.18 -0.51 4.01 3.59 1fv3A1 TRP 1312 H 0.15 0.61 -0.37 -0.55 7.97 7.81 1fv3A1 TRP 1312 HA -0.03 0.14 0.79 -0.75 4.62 4.76 1fv3A1 TRP 1312 HB2 -0.04 0.06 -0.17 -0.04 3.23 3.04 1fv3A1 TRP 1312 HB3 0.29 -0.03 0.04 -0.04 3.23 3.49 1fv3A1 TRP 1312 HD1 0.04 -0.08 -0.57 -0.04 7.22 6.56 1fv3A1 TRP 1312 HE1 -0.05 -0.11 -0.15 -0.04 10.20 9.85 1fv3A1 TRP 1312 HE3 0.25 0.11 -0.11 -0.04 7.59 7.79 1fv3A1 TRP 1312 HZ2 -0.23 0.04 -0.10 -0.04 7.44 7.11 1fv3A1 TRP 1312 HZ3 0.07 0.28 -0.12 -0.04 7.13 7.32 1fv3A1 TRP 1312 HH2 -0.01 -0.19 -0.37 -0.04 7.19 6.58 1fv3A1 THR 1313 H -0.20 0.29 -0.04 -0.55 8.28 7.78 1fv3A1 THR 1313 HA 0.37 0.12 0.73 -0.75 4.39 4.86 1fv3A1 THR 1313 HB 0.02 -0.06 -0.00 -0.04 4.32 4.23 1fv3A1 THR 1313 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 1fv3A1 ASN 1314 H 0.31 0.16 0.05 -0.55 8.53 8.49 1fv3A1 ASN 1314 HA 0.17 0.02 0.50 -0.75 4.76 4.70 1fv3A1 ASN 1314 HB2 0.13 0.00 0.10 -0.04 2.88 3.07 1fv3A1 ASN 1314 HB3 0.06 0.07 0.02 -0.04 2.79 2.91 1fv3A1 ASN 1314 HD21 0.06 0.38 0.20 -0.04 7.03 7.64 1fv3A1 ASN 1314 HD22 0.14 -0.02 0.05 -0.04 7.74 7.88 1fv3A1 ASP 1315 H -0.27 0.09 0.06 -0.55 8.40 7.73 1fv3A1 ASP 1315 HA -0.09 0.18 0.41 -0.75 4.63 4.37 1fv3A1 ASP 1315 HB2 -0.43 0.04 0.08 -0.04 2.71 2.35 1fv3A1 ASP 1315 HB3 -0.08 -0.01 0.07 -0.04 2.70 2.64