============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 28 1.000 5.564 54.982 46.843 -99.200 -91.000 TYR 35 0.840 -7.428 38.518 36.812 -99.200 -91.000 HIS 50 0.900 -1.588 26.742 46.709 -99.200 -91.000 HIS 62 0.900 -3.753 47.297 36.528 -99.200 -91.000 TYR 69 0.840 7.680 55.280 33.552 -99.200 -91.000 PHE 73 1.000 18.076 54.328 32.187 -99.200 -91.000 PHE 76 1.000 14.723 45.868 40.275 -99.200 -91.000 PHE 80 1.000 9.950 35.913 45.586 -99.200 -91.000 TRP 81 1.040 8.657 34.893 54.083 -99.200 -91.000 TRP6 81 1.020 10.026 33.391 55.316 -99.200 -91.000 HIS 91 0.900 4.936 15.535 38.018 -99.200 -91.000 TYR 95 0.840 5.288 18.038 33.241 -99.200 -91.000 TYR 100 0.840 6.944 26.514 36.593 -99.200 -91.000 HIS 109 0.900 5.197 35.838 21.878 -99.200 -91.000 TRP 117 1.040 11.059 43.067 37.930 -99.200 -91.000 TRP6 117 1.020 9.662 41.537 39.036 -99.200 -91.000 TRP 128 1.040 16.765 38.797 39.098 -99.200 -91.000 TRP6 128 1.020 14.677 39.659 39.644 -99.200 -91.000 PHE 142 1.000 19.806 27.839 44.632 -99.200 -91.000 PHE 149 1.000 14.987 16.320 56.790 -99.200 -91.000 TYR 152 0.840 18.170 26.548 50.624 -99.200 -91.000 TRP 157 1.040 5.286 28.611 53.693 -99.200 -91.000 TRP6 157 1.020 4.832 30.203 52.026 -99.200 -91.000 PHE 159 1.000 12.605 37.192 52.958 -99.200 -91.000 TYR 173 0.840 21.905 38.343 49.490 -99.200 -91.000 TYR 209 0.840 0.783 22.494 44.804 -99.200 -91.000 PHE 215 1.000 6.627 40.752 44.405 -99.200 -91.000 PHE 218 1.000 12.588 45.972 50.591 -99.200 -91.000 TYR 231 0.840 15.505 34.395 57.054 -99.200 -91.000 TYR 234 0.840 8.685 39.504 56.174 -99.200 -91.000 PHE 239 1.000 1.154 33.601 66.328 -99.200 -91.000 PHE 243 1.000 10.971 18.950 57.562 -99.200 -91.000 TRP 244 1.040 5.564 20.062 55.207 -99.200 -91.000 TRP6 244 1.020 7.229 18.919 54.046 -99.200 -91.000 TYR 250 0.840 -3.245 22.848 70.694 -99.200 -91.000 TYR 254 0.840 1.890 18.197 63.289 -99.200 -91.000 TYR 255 0.840 4.466 10.030 60.017 -99.200 -91.000 TYR 274 0.840 12.947 1.204 75.547 -99.200 -91.000 TYR 276 0.840 13.832 1.524 69.390 -99.200 -91.000 TYR 283 0.840 14.150 8.093 45.035 -99.200 -91.000 TYR 291 0.840 21.697 13.206 48.745 -99.200 -91.000 TYR 292 0.840 13.421 12.010 48.529 -99.200 -91.000 TYR 296 0.840 4.998 11.974 54.526 -99.200 -91.000 PHE 301 1.000 5.451 10.928 69.049 -99.200 -91.000 TYR 306 0.840 -2.797 19.512 81.651 -99.200 -91.000 PHE 315 1.000 -3.235 30.277 66.395 -99.200 -91.000 PHE 321 1.000 1.681 25.217 80.928 -99.200 -91.000 TYR 325 0.840 -3.368 11.978 74.362 -99.200 -91.000 TYR 328 0.840 2.020 0.646 67.973 -99.200 -91.000 HIS 333 0.900 -1.882 3.212 73.070 -99.200 -91.000 TYR 337 0.840 9.887 9.481 85.090 -99.200 -91.000 PHE 344 1.000 19.241 5.919 80.148 -99.200 -91.000 TYR 355 0.840 3.741 3.213 83.921 -99.200 -91.000 TYR 363 0.840 4.750 12.895 88.123 -99.200 -91.000 TYR 377 0.840 10.471 26.954 58.826 -99.200 -91.000 TYR 384 0.840 6.183 22.416 83.337 -99.200 -91.000 HIS 397 0.900 21.526 9.070 78.869 -99.200 -91.000 TRP 415 1.040 23.504 18.285 79.774 -99.200 -91.000 TRP6 415 1.020 23.634 18.168 77.433 -99.200 -91.000 TYR 416 0.840 18.432 17.807 75.920 -99.200 -91.000 PHE 417 1.000 14.929 23.731 80.703 -99.200 -91.000 HIS 419 0.900 24.934 21.866 77.873 -99.200 -91.000 TRP 429 1.040 12.242 16.425 69.852 -99.200 -91.000 TRP6 429 1.020 12.679 14.193 69.264 -99.200 -91.000 TYR 430 0.840 13.649 19.477 61.348 -99.200 -91.000 PHE 431 1.000 5.997 18.325 67.197 -99.200 -91.000 TRP 438 1.040 8.731 14.414 50.953 -99.200 -91.000 TRP6 438 1.020 10.813 15.510 51.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfqA1 GLU 875 HA -0.00 -0.03 0.13 -0.75 4.29 3.63 1dfqA1 GLU 875 HB2 -0.00 -0.00 -0.04 -0.04 2.09 2.00 1dfqA1 GLU 875 HB3 -0.00 -0.09 0.10 -0.04 1.99 1.95 1dfqA1 GLU 875 HG2 0.00 0.02 0.00 -0.04 2.34 2.33 1dfqA1 GLU 875 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1dfqA1 ASP 876 H -0.01 0.07 0.10 -0.55 8.40 8.01 1dfqA1 ASP 876 HA -0.02 0.24 0.82 -0.75 4.63 4.92 1dfqA1 ASP 876 HB2 -0.01 0.12 0.04 -0.04 2.71 2.83 1dfqA1 ASP 876 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 1dfqA1 ILE 877 H -0.02 0.22 0.13 -0.55 8.25 8.02 1dfqA1 ILE 877 HA -0.04 0.08 0.30 -0.75 4.18 3.77 1dfqA1 ILE 877 HB -0.04 0.02 0.16 -0.04 1.89 1.99 1dfqA1 ILE 877 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 1dfqA1 ILE 877 HG13 -0.04 0.06 0.03 -0.04 1.21 1.22 1dfqA1 ILE 877 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.79 1dfqA1 ILE 877 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.63 1dfqA1 ASP 878 H -0.02 0.11 -0.12 -0.55 8.40 7.82 1dfqA1 ASP 878 HA -0.02 0.07 0.16 -0.75 4.63 4.09 1dfqA1 ASP 878 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 1dfqA1 ASP 878 HB3 -0.02 0.09 0.01 -0.04 2.70 2.74 1dfqA1 VAL 879 H -0.01 0.01 -0.48 -0.55 8.24 7.21 1dfqA1 VAL 879 HA 0.01 0.06 0.42 -0.75 4.13 3.87 1dfqA1 VAL 879 HB 0.00 0.11 0.17 -0.04 2.12 2.36 1dfqA1 VAL 879 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1dfqA1 VAL 879 HG23 -0.00 -0.03 0.04 -0.04 0.95 0.92 1dfqA1 ILE 880 H -0.00 0.59 -0.02 -0.55 8.25 8.27 1dfqA1 ILE 880 HA 0.02 -0.00 0.16 -0.75 4.18 3.60 1dfqA1 ILE 880 HB -0.04 -0.04 0.09 -0.04 1.89 1.86 1dfqA1 ILE 880 HG12 -0.00 -0.02 -0.06 -0.04 1.49 1.36 1dfqA1 ILE 880 HG13 -0.01 0.23 -0.15 -0.04 1.21 1.24 1dfqA1 ILE 880 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1dfqA1 ILE 880 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 1dfqA1 LEU 881 H -0.02 0.61 -0.11 -0.55 8.37 8.31 1dfqA1 LEU 881 HA 0.01 -0.06 0.23 -0.75 4.35 3.77 1dfqA1 LEU 881 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 1dfqA1 LEU 881 HB3 0.11 0.01 -0.05 -0.04 1.64 1.67 1dfqA1 LEU 881 HG -0.08 -0.01 -0.05 -0.04 1.64 1.46 1dfqA1 LEU 881 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1dfqA1 LEU 881 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.42 1dfqA1 LYS 882 H 0.06 0.44 -0.23 -0.55 8.42 8.13 1dfqA1 LYS 882 HA 0.10 -0.06 0.30 -0.75 4.32 3.90 1dfqA1 LYS 882 HB2 0.04 0.10 0.22 -0.04 1.87 2.18 1dfqA1 LYS 882 HB3 0.04 -0.03 0.27 -0.04 1.79 2.03 1dfqA1 LYS 882 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1dfqA1 LYS 882 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 1dfqA1 LYS 882 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1dfqA1 LYS 882 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1dfqA1 LYS 882 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1dfqA1 LYS 882 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1dfqA1 LYS 883 H 0.06 0.45 0.07 -0.55 8.42 8.45 1dfqA1 LYS 883 HA 0.07 0.00 0.21 -0.75 4.32 3.86 1dfqA1 LYS 883 HB2 0.05 0.04 0.03 -0.04 1.87 1.94 1dfqA1 LYS 883 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 1dfqA1 LYS 883 HG2 0.03 -0.01 0.06 -0.04 1.46 1.51 1dfqA1 LYS 883 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 1dfqA1 LYS 883 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1dfqA1 LYS 883 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 1dfqA1 LYS 883 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1dfqA1 LYS 883 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1dfqA1 SER 884 H 0.16 0.58 -0.40 -0.55 8.46 8.25 1dfqA1 SER 884 HA 0.14 0.14 0.82 -0.75 4.49 4.84 1dfqA1 SER 884 HB2 0.16 -0.19 -0.02 -0.04 3.95 3.86 1dfqA1 SER 884 HB3 0.09 -0.02 -0.10 -0.04 3.93 3.86 1dfqA1 THR 885 H 0.17 0.82 0.15 -0.55 8.28 8.87 1dfqA1 THR 885 HA -0.04 0.02 0.76 -0.75 4.39 4.38 1dfqA1 THR 885 HB 0.07 0.08 0.20 -0.04 4.32 4.63 1dfqA1 THR 885 HG23 -0.13 -0.07 -0.09 -0.04 1.22 0.89 1dfqA1 ILE 886 H -0.07 0.75 0.54 -0.55 8.25 8.92 1dfqA1 ILE 886 HA 0.20 0.30 1.14 -0.75 4.18 5.06 1dfqA1 ILE 886 HB -0.27 -0.10 0.10 -0.04 1.89 1.58 1dfqA1 ILE 886 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 1dfqA1 ILE 886 HG13 -0.05 0.27 -0.05 -0.04 1.21 1.34 1dfqA1 ILE 886 HG23 -0.27 0.01 -0.11 -0.04 0.93 0.53 1dfqA1 ILE 886 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 1dfqA1 LEU 887 H -0.05 0.26 0.18 -0.55 8.37 8.22 1dfqA1 LEU 887 HA 0.09 -0.03 0.57 -0.75 4.35 4.22 1dfqA1 LEU 887 HB2 0.05 0.14 -0.30 -0.04 1.64 1.48 1dfqA1 LEU 887 HB3 0.04 -0.07 0.02 -0.04 1.64 1.60 1dfqA1 LEU 887 HG 0.15 -0.05 -0.11 -0.04 1.64 1.59 1dfqA1 LEU 887 HD13 0.10 0.00 -0.01 -0.04 0.93 0.98 1dfqA1 LEU 887 HD23 0.32 0.02 -0.19 -0.04 0.89 1.00 1dfqA1 ASN 888 H 0.09 0.09 0.12 -0.55 8.53 8.28 1dfqA1 ASN 888 HA 0.05 0.29 0.76 -0.75 4.76 5.10 1dfqA1 ASN 888 HB2 0.03 -0.00 -0.24 -0.04 2.88 2.63 1dfqA1 ASN 888 HB3 0.06 -0.21 0.09 -0.04 2.79 2.69 1dfqA1 ASN 888 HD21 0.10 0.06 -0.09 -0.04 7.03 7.06 1dfqA1 ASN 888 HD22 0.05 0.01 -0.13 -0.04 7.74 7.63 1dfqA1 LEU 889 H 0.15 0.61 0.13 -0.55 8.37 8.71 1dfqA1 LEU 889 HA 0.11 0.41 1.02 -0.75 4.35 5.13 1dfqA1 LEU 889 HB2 0.22 -0.12 0.27 -0.04 1.64 1.96 1dfqA1 LEU 889 HB3 0.13 0.01 0.04 -0.04 1.64 1.78 1dfqA1 LEU 889 HG 0.31 0.11 -0.05 -0.04 1.64 1.97 1dfqA1 LEU 889 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 1dfqA1 LEU 889 HD23 0.12 -0.02 -0.26 -0.04 0.89 0.69 1dfqA1 ASP 890 H 0.07 0.44 0.36 -0.55 8.40 8.73 1dfqA1 ASP 890 HA 0.06 0.17 0.82 -0.75 4.63 4.93 1dfqA1 ASP 890 HB2 0.06 -0.06 -0.00 -0.04 2.71 2.67 1dfqA1 ASP 890 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 1dfqA1 ILE 891 H 0.02 0.23 0.16 -0.55 8.25 8.12 1dfqA1 ILE 891 HA 0.03 0.34 0.97 -0.75 4.18 4.77 1dfqA1 ILE 891 HB -0.00 0.04 0.17 -0.04 1.89 2.06 1dfqA1 ILE 891 HG12 0.04 0.02 -0.20 -0.04 1.49 1.31 1dfqA1 ILE 891 HG13 0.05 -0.01 -0.28 -0.04 1.21 0.93 1dfqA1 ILE 891 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 1dfqA1 ILE 891 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 1dfqA1 ASN 892 H 0.02 0.58 0.09 -0.55 8.53 8.67 1dfqA1 ASN 892 HA -0.00 0.19 0.99 -0.75 4.76 5.18 1dfqA1 ASN 892 HB2 0.01 0.03 0.05 -0.04 2.88 2.93 1dfqA1 ASN 892 HB3 0.01 0.03 -0.14 -0.04 2.79 2.64 1dfqA1 ASN 892 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 1dfqA1 ASN 892 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1dfqA1 ASN 893 H -0.00 0.18 0.11 -0.55 8.53 8.27 1dfqA1 ASN 893 HA 0.00 0.05 0.32 -0.75 4.76 4.38 1dfqA1 ASN 893 HB2 0.01 0.34 0.12 -0.04 2.88 3.31 1dfqA1 ASN 893 HB3 0.01 0.02 0.25 -0.04 2.79 3.02 1dfqA1 ASN 893 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 1dfqA1 ASN 893 HD22 0.01 0.06 -0.12 -0.04 7.74 7.65 1dfqA1 ASP 894 H 0.00 0.02 -0.22 -0.55 8.40 7.65 1dfqA1 ASP 894 HA 0.01 0.00 0.14 -0.75 4.63 4.03 1dfqA1 ASP 894 HB2 0.01 0.22 -0.33 -0.04 2.71 2.57 1dfqA1 ASP 894 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 1dfqA1 ILE 895 H 0.01 0.14 -0.56 -0.55 8.25 7.29 1dfqA1 ILE 895 HA 0.02 0.18 0.87 -0.75 4.18 4.49 1dfqA1 ILE 895 HB 0.02 0.09 0.01 -0.04 1.89 1.97 1dfqA1 ILE 895 HG12 0.01 0.15 -0.35 -0.04 1.49 1.27 1dfqA1 ILE 895 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.08 1dfqA1 ILE 895 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.71 1dfqA1 ILE 895 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 1dfqA1 ILE 896 H 0.03 0.18 0.11 -0.55 8.25 8.02 1dfqA1 ILE 896 HA 0.04 0.24 0.84 -0.75 4.18 4.54 1dfqA1 ILE 896 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 1dfqA1 ILE 896 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.38 1dfqA1 ILE 896 HG13 0.04 -0.02 -0.07 -0.04 1.21 1.11 1dfqA1 ILE 896 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 1dfqA1 ILE 896 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 1dfqA1 SER 897 H 0.05 0.64 0.40 -0.55 8.46 9.00 1dfqA1 SER 897 HA 0.05 0.16 0.77 -0.75 4.49 4.72 1dfqA1 SER 897 HB2 0.04 -0.01 0.15 -0.04 3.95 4.10 1dfqA1 SER 897 HB3 0.04 0.05 -0.31 -0.04 3.93 3.67 1dfqA1 ASP 898 H 0.06 0.24 0.20 -0.55 8.40 8.36 1dfqA1 ASP 898 HA 0.09 0.47 1.07 -0.75 4.63 5.50 1dfqA1 ASP 898 HB2 0.09 0.11 0.05 -0.04 2.71 2.92 1dfqA1 ASP 898 HB3 0.08 0.16 0.32 -0.04 2.70 3.22 1dfqA1 ILE 899 H 0.07 0.50 0.28 -0.55 8.25 8.55 1dfqA1 ILE 899 HA 0.04 0.21 0.71 -0.75 4.18 4.39 1dfqA1 ILE 899 HB 0.04 0.04 0.19 -0.04 1.89 2.10 1dfqA1 ILE 899 HG12 0.06 -0.00 0.01 -0.04 1.49 1.52 1dfqA1 ILE 899 HG13 0.06 0.01 -0.16 -0.04 1.21 1.07 1dfqA1 ILE 899 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 1dfqA1 ILE 899 HD13 0.05 0.01 -0.05 -0.04 0.88 0.86 1dfqA1 SER 900 H 0.08 -0.01 -0.23 -0.55 8.46 7.76 1dfqA1 SER 900 HA 0.06 0.14 0.13 -0.75 4.49 4.07 1dfqA1 SER 900 HB2 0.15 0.19 -0.32 -0.04 3.95 3.93 1dfqA1 SER 900 HB3 0.10 -0.22 -0.16 -0.04 3.93 3.62 1dfqA1 GLY 901 H 0.03 0.04 -0.47 -0.55 8.43 7.48 1dfqA1 GLY 901 HA2 -0.06 0.04 0.24 -0.51 4.01 3.72 1dfqA1 GLY 901 HA3 -0.16 0.25 0.67 -0.51 4.01 4.26 1dfqA1 PHE 902 H 0.15 0.03 -0.28 -0.55 8.34 7.69 1dfqA1 PHE 902 HA 0.02 0.18 0.48 -0.75 4.62 4.54 1dfqA1 PHE 902 HB2 0.02 -0.01 -0.01 -0.04 3.15 3.12 1dfqA1 PHE 902 HB3 0.02 -0.09 -0.02 -0.04 3.06 2.93 1dfqA1 PHE 902 HD2 0.02 -0.07 -0.04 -0.04 7.28 7.15 1dfqA1 PHE 902 HE2 0.03 0.11 0.00 -0.04 7.38 7.48 1dfqA1 PHE 902 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1dfqA1 ASN 903 H 0.10 -0.06 -0.17 -0.55 8.53 7.86 1dfqA1 ASN 903 HA 0.06 0.07 0.33 -0.75 4.76 4.47 1dfqA1 ASN 903 HB2 0.05 0.21 -0.10 -0.04 2.88 3.00 1dfqA1 ASN 903 HB3 0.04 -0.02 0.17 -0.04 2.79 2.94 1dfqA1 ASN 903 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.87 1dfqA1 ASN 903 HD22 -0.01 0.17 -0.37 -0.04 7.74 7.50 1dfqA1 SER 904 H 0.11 -0.02 0.05 -0.55 8.46 8.05 1dfqA1 SER 904 HA 0.08 0.21 0.78 -0.75 4.49 4.80 1dfqA1 SER 904 HB2 0.10 -0.12 0.04 -0.04 3.95 3.93 1dfqA1 SER 904 HB3 0.09 0.06 -0.28 -0.04 3.93 3.76 1dfqA1 SER 905 H 0.08 0.34 0.18 -0.55 8.46 8.52 1dfqA1 SER 905 HA 0.06 0.04 0.46 -0.75 4.49 4.29 1dfqA1 SER 905 HB2 0.11 -0.00 0.03 -0.04 3.95 4.05 1dfqA1 SER 905 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 1dfqA1 VAL 906 H 0.07 0.16 0.33 -0.55 8.24 8.24 1dfqA1 VAL 906 HA 0.08 0.25 1.10 -0.75 4.13 4.80 1dfqA1 VAL 906 HB 0.06 0.17 0.12 -0.04 2.12 2.43 1dfqA1 VAL 906 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.82 1dfqA1 VAL 906 HG23 0.07 0.02 -0.20 -0.04 0.95 0.80 1dfqA1 ILE 907 H 0.08 0.54 0.24 -0.55 8.25 8.56 1dfqA1 ILE 907 HA 0.05 0.17 0.91 -0.75 4.18 4.56 1dfqA1 ILE 907 HB 0.16 -0.01 0.23 -0.04 1.89 2.23 1dfqA1 ILE 907 HG12 0.22 -0.01 -0.36 -0.04 1.49 1.30 1dfqA1 ILE 907 HG13 0.28 -0.03 -0.08 -0.04 1.21 1.34 1dfqA1 ILE 907 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 1dfqA1 ILE 907 HD13 0.05 0.03 -0.03 -0.04 0.88 0.89 1dfqA1 THR 908 H 0.04 0.17 0.10 -0.55 8.28 8.05 1dfqA1 THR 908 HA 0.14 0.09 0.85 -0.75 4.39 4.71 1dfqA1 THR 908 HB 0.03 0.01 0.19 -0.04 4.32 4.51 1dfqA1 THR 908 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 1dfqA1 TYR 909 H 0.36 0.49 0.41 -0.55 8.29 9.01 1dfqA1 TYR 909 HA 0.00 0.06 0.57 -0.75 4.56 4.43 1dfqA1 TYR 909 HB2 -0.01 0.03 0.28 -0.04 3.06 3.31 1dfqA1 TYR 909 HB3 -0.01 0.09 0.24 -0.04 2.98 3.26 1dfqA1 TYR 909 HD2 -0.01 0.01 0.04 -0.04 7.15 7.15 1dfqA1 TYR 909 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 1dfqA1 PRO 910 HA 0.03 0.08 0.33 -0.51 4.44 4.36 1dfqA1 PRO 910 HB2 0.04 -0.01 -0.05 -0.04 2.28 2.22 1dfqA1 PRO 910 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 1dfqA1 PRO 910 HG2 0.08 -0.02 0.12 -0.04 2.03 2.17 1dfqA1 PRO 910 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 1dfqA1 PRO 910 HD2 0.08 0.10 0.30 -0.04 3.68 4.11 1dfqA1 PRO 910 HD3 -0.05 0.13 0.23 -0.04 3.65 3.91 1dfqA1 ASP 911 H 0.08 0.39 -0.45 -0.55 8.40 7.87 1dfqA1 ASP 911 HA 0.03 0.36 1.10 -0.75 4.63 5.37 1dfqA1 ASP 911 HB2 0.03 -0.10 -0.23 -0.04 2.71 2.37 1dfqA1 ASP 911 HB3 0.02 -0.08 -0.09 -0.04 2.70 2.50 1dfqA1 ALA 912 H 0.06 0.49 0.03 -0.55 8.40 8.43 1dfqA1 ALA 912 HA 0.03 0.01 0.63 -0.75 4.34 4.25 1dfqA1 ALA 912 HB3 0.06 -0.00 0.14 -0.04 1.41 1.56 1dfqA1 GLN 913 H 0.09 0.68 0.38 -0.55 8.47 9.07 1dfqA1 GLN 913 HA 0.06 0.14 0.64 -0.75 4.36 4.45 1dfqA1 GLN 913 HB2 0.24 0.11 0.18 -0.04 2.15 2.64 1dfqA1 GLN 913 HB3 0.09 -0.02 0.06 -0.04 2.02 2.11 1dfqA1 GLN 913 HG2 0.05 -0.03 0.03 -0.04 2.40 2.40 1dfqA1 GLN 913 HG3 0.06 0.06 -0.26 -0.04 2.39 2.21 1dfqA1 GLN 913 HE21 0.03 -0.09 0.01 -0.04 6.97 6.88 1dfqA1 GLN 913 HE22 0.04 0.11 -0.00 -0.04 7.69 7.79 1dfqA1 LEU 914 H 0.04 0.21 0.15 -0.55 8.37 8.23 1dfqA1 LEU 914 HA 0.07 0.35 0.99 -0.75 4.35 5.01 1dfqA1 LEU 914 HB2 0.02 -0.03 0.14 -0.04 1.64 1.73 1dfqA1 LEU 914 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 1dfqA1 LEU 914 HG 0.04 0.06 -0.18 -0.04 1.64 1.52 1dfqA1 LEU 914 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 1dfqA1 LEU 914 HD23 0.06 0.09 -0.04 -0.04 0.89 0.95 1dfqA1 VAL 915 H 0.08 0.57 0.18 -0.55 8.24 8.51 1dfqA1 VAL 915 HA -0.01 0.18 0.57 -0.75 4.13 4.11 1dfqA1 VAL 915 HB -0.03 0.03 0.13 -0.04 2.12 2.21 1dfqA1 VAL 915 HG13 -0.19 -0.02 -0.21 -0.04 0.97 0.51 1dfqA1 VAL 915 HG23 0.14 0.07 -0.32 -0.04 0.95 0.80 1dfqA1 PRO 916 HA -0.07 0.09 0.53 -0.51 4.44 4.49 1dfqA1 PRO 916 HB2 0.06 0.04 -0.03 -0.04 2.28 2.32 1dfqA1 PRO 916 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1dfqA1 PRO 916 HG2 0.04 0.04 0.06 -0.04 2.03 2.14 1dfqA1 PRO 916 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1dfqA1 PRO 916 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 1dfqA1 PRO 916 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 1dfqA1 GLY 917 H -0.22 0.43 0.26 -0.55 8.43 8.35 1dfqA1 GLY 917 HA2 -0.72 0.14 0.56 -0.51 4.01 3.47 1dfqA1 GLY 917 HA3 -0.47 -0.08 -0.11 -0.51 4.01 2.83 1dfqA1 ILE 918 H -1.03 0.03 -0.07 -0.55 8.25 6.64 1dfqA1 ILE 918 HA -0.79 0.25 0.60 -0.75 4.18 3.48 1dfqA1 ILE 918 HB -1.65 -0.06 0.03 -0.04 1.89 0.16 1dfqA1 ILE 918 HG12 -2.16 -0.06 -0.06 -0.04 1.49 -0.82 1dfqA1 ILE 918 HG13 -0.68 0.06 -0.02 -0.04 1.21 0.53 1dfqA1 ILE 918 HG23 -1.43 -0.01 -0.01 -0.04 0.93 -0.57 1dfqA1 ILE 918 HD13 -0.53 0.05 0.05 -0.04 0.88 0.41 1dfqA1 ASN 919 H -0.48 0.03 -0.15 -0.55 8.53 7.38 1dfqA1 ASN 919 HA -0.29 0.23 0.83 -0.75 4.76 4.77 1dfqA1 ASN 919 HB2 -0.12 0.21 0.03 -0.04 2.88 2.95 1dfqA1 ASN 919 HB3 -0.11 -0.06 0.19 -0.04 2.79 2.77 1dfqA1 ASN 919 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.97 1dfqA1 ASN 919 HD22 0.01 -0.02 0.11 -0.04 7.74 7.80 1dfqA1 GLY 920 H -0.33 0.30 -0.07 -0.55 8.43 7.77 1dfqA1 GLY 920 HA2 -0.23 0.01 0.26 -0.51 4.01 3.55 1dfqA1 GLY 920 HA3 -0.17 0.17 0.90 -0.51 4.01 4.40 1dfqA1 LYS 921 H -0.11 0.16 0.23 -0.55 8.42 8.15 1dfqA1 LYS 921 HA -0.08 0.31 0.89 -0.75 4.32 4.69 1dfqA1 LYS 921 HB2 -0.05 -0.10 0.10 -0.04 1.87 1.78 1dfqA1 LYS 921 HB3 -0.02 0.04 0.04 -0.04 1.79 1.81 1dfqA1 LYS 921 HG2 -0.03 0.05 -0.23 -0.04 1.46 1.21 1dfqA1 LYS 921 HG3 -0.07 -0.04 -0.23 -0.04 1.46 1.08 1dfqA1 LYS 921 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.49 1dfqA1 LYS 921 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.54 1dfqA1 LYS 921 HE2 -0.02 0.05 -0.11 -0.04 2.99 2.87 1dfqA1 LYS 921 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1dfqA1 ALA 922 H 0.02 0.68 0.26 -0.55 8.40 8.82 1dfqA1 ALA 922 HA 0.04 0.07 0.84 -0.75 4.34 4.54 1dfqA1 ALA 922 HB3 0.11 0.02 -0.32 -0.04 1.41 1.18 1dfqA1 ILE 923 H 0.20 0.49 0.35 -0.55 8.25 8.74 1dfqA1 ILE 923 HA 0.13 0.29 0.68 -0.75 4.18 4.52 1dfqA1 ILE 923 HB 0.15 0.08 0.23 -0.04 1.89 2.32 1dfqA1 ILE 923 HG12 0.08 0.07 -0.04 -0.04 1.49 1.57 1dfqA1 ILE 923 HG13 0.11 -0.07 0.08 -0.04 1.21 1.29 1dfqA1 ILE 923 HG23 0.07 -0.00 -0.13 -0.04 0.93 0.83 1dfqA1 ILE 923 HD13 0.08 -0.02 -0.02 -0.04 0.88 0.88 1dfqA1 HIS 924 H 0.18 0.46 0.16 -0.55 8.41 8.66 1dfqA1 HIS 924 HA 0.09 0.25 1.00 -0.75 4.63 5.22 1dfqA1 HIS 924 HB2 0.07 0.01 -0.27 -0.04 3.26 3.04 1dfqA1 HIS 924 HB3 0.02 -0.11 0.04 -0.04 3.20 3.11 1dfqA1 HIS 924 HD2 -0.06 -0.05 -0.13 -0.04 6.97 6.69 1dfqA1 HIS 924 HE1 -0.57 -0.02 -0.16 -0.04 7.75 6.96 1dfqA1 LEU 925 H -0.14 0.62 0.33 -0.55 8.37 8.64 1dfqA1 LEU 925 HA -0.06 0.11 0.95 -0.75 4.35 4.60 1dfqA1 LEU 925 HB2 -0.05 -0.02 0.17 -0.04 1.64 1.70 1dfqA1 LEU 925 HB3 -0.05 0.09 -0.01 -0.04 1.64 1.63 1dfqA1 LEU 925 HG 0.00 -0.05 -0.15 -0.04 1.64 1.40 1dfqA1 LEU 925 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.66 1dfqA1 LEU 925 HD23 -0.02 0.03 -0.24 -0.04 0.89 0.63 1dfqA1 VAL 926 H -0.06 0.13 0.27 -0.55 8.24 8.03 1dfqA1 VAL 926 HA -0.04 0.28 1.02 -0.75 4.13 4.63 1dfqA1 VAL 926 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1dfqA1 VAL 926 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1dfqA1 VAL 926 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.90 1dfqA1 ASN 927 H -0.03 0.28 0.19 -0.55 8.53 8.42 1dfqA1 ASN 927 HA -0.08 0.10 0.60 -0.75 4.76 4.62 1dfqA1 ASN 927 HB2 -0.13 0.14 0.09 -0.04 2.88 2.94 1dfqA1 ASN 927 HB3 -0.09 0.12 0.33 -0.04 2.79 3.11 1dfqA1 ASN 927 HD21 -0.16 0.25 -0.12 -0.04 7.03 6.96 1dfqA1 ASN 927 HD22 -0.17 0.26 -0.25 -0.04 7.74 7.54 1dfqA1 ASN 928 H -0.05 0.50 0.37 -0.55 8.53 8.80 1dfqA1 ASN 928 HA -0.04 0.10 0.79 -0.75 4.76 4.85 1dfqA1 ASN 928 HB2 -0.02 0.07 -0.09 -0.04 2.88 2.80 1dfqA1 ASN 928 HB3 -0.03 -0.03 -0.80 -0.04 2.79 1.89 1dfqA1 ASN 928 HD21 0.00 0.03 -0.11 -0.04 7.03 6.92 1dfqA1 ASN 928 HD22 -0.01 0.07 -0.18 -0.04 7.74 7.58 1dfqA1 GLU 929 H -0.03 0.15 0.15 -0.55 8.60 8.33 1dfqA1 GLU 929 HA -0.07 0.15 0.08 -0.75 4.29 3.70 1dfqA1 GLU 929 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.15 1dfqA1 GLU 929 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1dfqA1 GLU 929 HG2 -0.04 -0.03 0.08 -0.04 2.34 2.32 1dfqA1 GLU 929 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 1dfqA1 SER 930 H -0.00 0.03 -0.13 -0.55 8.46 7.81 1dfqA1 SER 930 HA 0.07 0.21 0.74 -0.75 4.49 4.76 1dfqA1 SER 930 HB2 0.08 -0.10 0.00 -0.04 3.95 3.89 1dfqA1 SER 930 HB3 0.08 0.03 0.05 -0.04 3.93 4.05 1dfqA1 SER 931 H -0.02 0.28 -0.10 -0.55 8.46 8.08 1dfqA1 SER 931 HA 0.02 -0.09 0.21 -0.75 4.49 3.88 1dfqA1 SER 931 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.91 1dfqA1 SER 931 HB3 -0.04 0.16 0.25 -0.04 3.93 4.26 1dfqA1 GLU 932 H 0.03 0.21 0.22 -0.55 8.60 8.51 1dfqA1 GLU 932 HA -0.08 0.21 0.67 -0.75 4.29 4.33 1dfqA1 GLU 932 HB2 -0.20 0.18 -1.08 -0.04 2.09 0.94 1dfqA1 GLU 932 HB3 -0.41 -0.10 -0.17 -0.04 1.99 1.26 1dfqA1 GLU 932 HG2 -0.24 0.03 -0.11 -0.04 2.34 1.98 1dfqA1 GLU 932 HG3 -0.22 0.01 -0.07 -0.04 2.34 2.02 1dfqA1 VAL 933 H -0.07 0.66 0.36 -0.55 8.24 8.64 1dfqA1 VAL 933 HA 0.08 0.18 0.85 -0.75 4.13 4.48 1dfqA1 VAL 933 HB -0.02 -0.04 0.16 -0.04 2.12 2.18 1dfqA1 VAL 933 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1dfqA1 VAL 933 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.89 1dfqA1 ILE 934 H 0.06 0.46 0.23 -0.55 8.25 8.45 1dfqA1 ILE 934 HA -0.11 0.26 1.25 -0.75 4.18 4.82 1dfqA1 ILE 934 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 1dfqA1 ILE 934 HG12 -0.16 0.03 -0.30 -0.04 1.49 1.02 1dfqA1 ILE 934 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.09 1dfqA1 ILE 934 HG23 -0.31 -0.01 -0.32 -0.04 0.93 0.25 1dfqA1 ILE 934 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 1dfqA1 VAL 935 H -0.10 0.81 0.35 -0.55 8.24 8.76 1dfqA1 VAL 935 HA 0.04 0.30 0.74 -0.75 4.13 4.45 1dfqA1 VAL 935 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 1dfqA1 VAL 935 HG13 0.08 -0.01 -0.30 -0.04 0.97 0.69 1dfqA1 VAL 935 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1dfqA1 HIS 936 H 0.18 0.54 0.20 -0.55 8.41 8.79 1dfqA1 HIS 936 HA -0.01 0.17 0.95 -0.75 4.63 4.99 1dfqA1 HIS 936 HB2 0.00 -0.07 0.15 -0.04 3.26 3.31 1dfqA1 HIS 936 HB3 -0.01 0.06 0.02 -0.04 3.20 3.23 1dfqA1 HIS 936 HD2 0.02 0.08 -0.07 -0.04 6.97 6.95 1dfqA1 HIS 936 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 1dfqA1 LYS 937 H 0.03 0.64 0.26 -0.55 8.42 8.79 1dfqA1 LYS 937 HA 0.02 -0.11 0.28 -0.75 4.32 3.76 1dfqA1 LYS 937 HB2 -0.04 0.16 0.23 -0.04 1.87 2.18 1dfqA1 LYS 937 HB3 -0.07 0.13 -0.09 -0.04 1.79 1.72 1dfqA1 LYS 937 HG2 -0.09 0.05 -0.16 -0.04 1.46 1.22 1dfqA1 LYS 937 HG3 -0.03 -0.10 -0.08 -0.04 1.46 1.20 1dfqA1 LYS 937 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 1dfqA1 LYS 937 HD3 0.01 -0.08 -0.07 -0.04 1.68 1.50 1dfqA1 LYS 937 HE2 -0.05 -0.08 -0.17 -0.04 2.99 2.65 1dfqA1 LYS 937 HE3 -0.05 0.13 -0.33 -0.04 2.99 2.70 1dfqA1 ALA 938 H 0.01 -0.00 0.11 -0.55 8.40 7.98 1dfqA1 ALA 938 HA 0.03 0.17 0.58 -0.75 4.34 4.37 1dfqA1 ALA 938 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 1dfqA1 MET 939 H 0.02 0.17 0.17 -0.55 8.47 8.29 1dfqA1 MET 939 HA -0.05 0.14 0.47 -0.75 4.52 4.32 1dfqA1 MET 939 HB2 0.03 -0.03 0.24 -0.04 2.15 2.35 1dfqA1 MET 939 HB3 0.01 0.04 0.04 -0.04 2.03 2.09 1dfqA1 MET 939 HG2 -0.01 0.04 0.06 -0.04 2.63 2.68 1dfqA1 MET 939 HG3 0.01 0.02 0.09 -0.04 2.56 2.65 1dfqA1 MET 939 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1dfqA1 ASP 940 H 0.06 0.12 0.03 -0.55 8.40 8.06 1dfqA1 ASP 940 HA 0.03 0.07 0.32 -0.75 4.63 4.29 1dfqA1 ASP 940 HB2 0.22 -0.02 0.05 -0.04 2.71 2.91 1dfqA1 ASP 940 HB3 0.19 0.07 -0.01 -0.04 2.70 2.92 1dfqA1 ILE 941 H -0.12 0.11 -0.57 -0.55 8.25 7.12 1dfqA1 ILE 941 HA -0.17 0.24 0.99 -0.75 4.18 4.49 1dfqA1 ILE 941 HB -0.21 -0.02 0.12 -0.04 1.89 1.74 1dfqA1 ILE 941 HG12 -0.13 -0.14 -0.02 -0.04 1.49 1.15 1dfqA1 ILE 941 HG13 -0.12 0.15 -0.25 -0.04 1.21 0.95 1dfqA1 ILE 941 HG23 -0.71 0.03 -0.09 -0.04 0.93 0.12 1dfqA1 ILE 941 HD13 -0.07 0.03 -0.04 -0.04 0.88 0.76 1dfqA1 GLU 942 H -0.22 0.54 -0.08 -0.55 8.60 8.29 1dfqA1 GLU 942 HA -0.29 0.06 0.28 -0.75 4.29 3.58 1dfqA1 GLU 942 HB2 -0.84 -0.05 0.08 -0.04 2.09 1.24 1dfqA1 GLU 942 HB3 -2.14 -0.02 -0.19 -0.04 1.99 -0.40 1dfqA1 GLU 942 HG2 -0.40 -0.04 0.03 -0.04 2.34 1.89 1dfqA1 GLU 942 HG3 -0.27 0.18 0.20 -0.04 2.34 2.40 1dfqA1 TYR 943 H -0.22 0.12 -0.25 -0.55 8.29 7.38 1dfqA1 TYR 943 HA -0.02 0.15 0.77 -0.75 4.56 4.71 1dfqA1 TYR 943 HB2 0.03 0.03 0.08 -0.04 3.06 3.15 1dfqA1 TYR 943 HB3 0.02 -0.03 0.18 -0.04 2.98 3.11 1dfqA1 TYR 943 HD2 0.01 0.05 -0.09 -0.04 7.15 7.08 1dfqA1 TYR 943 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1dfqA1 ASN 944 H -0.01 0.54 -0.07 -0.55 8.53 8.45 1dfqA1 ASN 944 HA 0.08 0.08 0.47 -0.75 4.76 4.63 1dfqA1 ASN 944 HB2 -0.03 0.04 0.06 -0.04 2.88 2.92 1dfqA1 ASN 944 HB3 0.04 0.04 0.11 -0.04 2.79 2.94 1dfqA1 ASN 944 HD21 0.02 0.07 0.04 -0.04 7.03 7.12 1dfqA1 ASN 944 HD22 0.06 -0.03 0.04 -0.04 7.74 7.77 1dfqA1 ASP 945 H -0.01 0.09 -0.31 -0.55 8.40 7.62 1dfqA1 ASP 945 HA 0.09 0.41 0.70 -0.75 4.63 5.08 1dfqA1 ASP 945 HB2 -0.77 0.04 0.00 -0.04 2.71 1.94 1dfqA1 ASP 945 HB3 -0.56 -0.02 -0.13 -0.04 2.70 1.95 1dfqA1 MET 946 H 0.06 0.23 -0.34 -0.55 8.47 7.87 1dfqA1 MET 946 HA -0.14 0.12 0.39 -0.75 4.52 4.14 1dfqA1 MET 946 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 1dfqA1 MET 946 HB3 0.05 -0.11 0.16 -0.04 2.03 2.09 1dfqA1 MET 946 HG2 -1.07 -0.07 -0.13 -0.04 2.63 1.32 1dfqA1 MET 946 HG3 -0.34 0.31 0.15 -0.04 2.56 2.65 1dfqA1 MET 946 HE3 -0.12 0.02 0.01 -0.04 2.10 1.97 1dfqA1 PHE 947 H 0.19 -0.03 -0.03 -0.55 8.34 7.92 1dfqA1 PHE 947 HA 0.09 0.32 1.00 -0.75 4.62 5.27 1dfqA1 PHE 947 HB2 0.06 -0.05 0.08 -0.04 3.15 3.19 1dfqA1 PHE 947 HB3 0.06 -0.01 0.02 -0.04 3.06 3.09 1dfqA1 PHE 947 HD2 0.04 0.03 -0.03 -0.04 7.28 7.28 1dfqA1 PHE 947 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 1dfqA1 PHE 947 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1dfqA1 ASN 948 H 0.23 -0.06 0.01 -0.55 8.53 8.17 1dfqA1 ASN 948 HA 0.17 -0.04 0.31 -0.75 4.76 4.44 1dfqA1 ASN 948 HB2 0.16 0.32 0.15 -0.04 2.88 3.47 1dfqA1 ASN 948 HB3 0.14 0.04 0.13 -0.04 2.79 3.06 1dfqA1 ASN 948 HD21 0.10 -0.04 0.05 -0.04 7.03 7.10 1dfqA1 ASN 948 HD22 0.11 0.08 0.08 -0.04 7.74 7.96 1dfqA1 ASN 949 H 0.12 -0.01 0.17 -0.55 8.53 8.27 1dfqA1 ASN 949 HA 0.11 0.18 0.55 -0.75 4.76 4.85 1dfqA1 ASN 949 HB2 0.07 -0.02 0.14 -0.04 2.88 3.02 1dfqA1 ASN 949 HB3 0.02 -0.09 -0.01 -0.04 2.79 2.67 1dfqA1 ASN 949 HD21 0.02 -0.10 0.10 -0.04 7.03 7.01 1dfqA1 ASN 949 HD22 0.02 -0.01 0.09 -0.04 7.74 7.79 1dfqA1 PHE 950 H -0.19 0.31 0.29 -0.55 8.34 8.20 1dfqA1 PHE 950 HA 0.04 0.09 0.46 -0.75 4.62 4.45 1dfqA1 PHE 950 HB2 0.03 0.07 0.15 -0.04 3.15 3.35 1dfqA1 PHE 950 HB3 0.06 0.18 -0.09 -0.04 3.06 3.16 1dfqA1 PHE 950 HD2 -0.01 0.16 -0.27 -0.04 7.28 7.12 1dfqA1 PHE 950 HE2 -0.06 0.03 -0.12 -0.04 7.38 7.18 1dfqA1 PHE 950 HZ 0.31 -0.03 -0.10 -0.04 7.32 7.46 1dfqA1 THR 951 H 0.17 0.37 0.42 -0.55 8.28 8.69 1dfqA1 THR 951 HA -0.29 0.25 1.18 -0.75 4.39 4.77 1dfqA1 THR 951 HB 0.21 -0.08 0.13 -0.04 4.32 4.54 1dfqA1 THR 951 HG23 -0.21 0.03 -0.05 -0.04 1.22 0.95 1dfqA1 VAL 952 H -0.36 0.50 0.36 -0.55 8.24 8.19 1dfqA1 VAL 952 HA -0.18 0.29 1.22 -0.75 4.13 4.70 1dfqA1 VAL 952 HB -0.40 -0.06 0.09 -0.04 2.12 1.70 1dfqA1 VAL 952 HG13 -0.19 0.01 -0.06 -0.04 0.97 0.69 1dfqA1 VAL 952 HG23 -0.40 -0.01 -0.15 -0.04 0.95 0.36 1dfqA1 SER 953 H -0.23 0.84 0.44 -0.55 8.46 8.97 1dfqA1 SER 953 HA -0.40 0.27 1.13 -0.75 4.49 4.74 1dfqA1 SER 953 HB2 -0.12 0.03 0.07 -0.04 3.95 3.89 1dfqA1 SER 953 HB3 -0.18 -0.07 0.15 -0.04 3.93 3.78 1dfqA1 PHE 954 H -0.72 0.59 0.35 -0.55 8.34 8.00 1dfqA1 PHE 954 HA 0.15 0.21 0.39 -0.75 4.62 4.60 1dfqA1 PHE 954 HB2 0.30 0.07 -0.00 -0.04 3.15 3.47 1dfqA1 PHE 954 HB3 0.20 -0.00 -0.01 -0.04 3.06 3.20 1dfqA1 PHE 954 HD2 0.08 0.09 -0.55 -0.04 7.28 6.86 1dfqA1 PHE 954 HE2 0.06 0.00 -0.20 -0.04 7.38 7.21 1dfqA1 PHE 954 HZ 0.10 0.00 -0.14 -0.04 7.32 7.23 1dfqA1 TRP 955 H 0.64 0.64 0.39 -0.55 7.97 9.09 1dfqA1 TRP 955 HA 0.38 0.18 1.07 -0.75 4.62 5.50 1dfqA1 TRP 955 HB2 0.24 -0.12 0.14 -0.04 3.23 3.45 1dfqA1 TRP 955 HB3 0.66 0.09 -0.04 -0.04 3.23 3.90 1dfqA1 TRP 955 HD1 -0.24 0.05 0.00 -0.04 7.22 6.98 1dfqA1 TRP 955 HE1 -0.89 0.00 -0.03 -0.04 10.20 9.24 1dfqA1 TRP 955 HE3 0.52 0.05 -0.56 -0.04 7.59 7.55 1dfqA1 TRP 955 HZ2 -0.01 0.05 -0.04 -0.04 7.44 7.39 1dfqA1 TRP 955 HZ3 0.48 0.21 -0.14 -0.04 7.13 7.65 1dfqA1 TRP 955 HH2 0.26 0.07 -0.03 -0.04 7.19 7.44 1dfqA1 LEU 956 H 0.55 0.86 0.49 -0.55 8.37 9.72 1dfqA1 LEU 956 HA 0.43 0.30 1.01 -0.75 4.35 5.33 1dfqA1 LEU 956 HB2 0.61 -0.04 -0.12 -0.04 1.64 2.05 1dfqA1 LEU 956 HB3 0.22 0.00 0.05 -0.04 1.64 1.87 1dfqA1 LEU 956 HG 0.12 0.05 -0.26 -0.04 1.64 1.51 1dfqA1 LEU 956 HD13 0.21 0.01 -0.04 -0.04 0.93 1.08 1dfqA1 LEU 956 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.92 1dfqA1 ARG 957 H -0.10 0.39 0.31 -0.55 8.46 8.50 1dfqA1 ARG 957 HA -0.24 0.34 0.80 -0.75 4.34 4.48 1dfqA1 ARG 957 HB2 -2.30 0.01 -0.21 -0.04 1.90 -0.64 1dfqA1 ARG 957 HB3 -1.07 -0.10 0.01 -0.04 1.80 0.59 1dfqA1 ARG 957 HG2 -0.35 -0.07 -0.43 -0.04 1.67 0.77 1dfqA1 ARG 957 HG3 -0.49 0.10 -0.57 -0.04 1.67 0.68 1dfqA1 ARG 957 HD2 -1.33 0.01 -0.21 -0.04 3.22 1.65 1dfqA1 ARG 957 HD3 -0.41 -0.09 -0.20 -0.04 3.22 2.49 1dfqA1 VAL 958 H -0.08 0.26 0.03 -0.55 8.24 7.91 1dfqA1 VAL 958 HA -0.06 0.15 0.91 -0.75 4.13 4.39 1dfqA1 VAL 958 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 1dfqA1 VAL 958 HG13 -0.00 0.09 -0.09 -0.04 0.97 0.93 1dfqA1 VAL 958 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 1dfqA1 PRO 959 HA -0.12 0.02 0.33 -0.51 4.44 4.16 1dfqA1 PRO 959 HB2 -0.21 0.12 -0.11 -0.04 2.28 2.04 1dfqA1 PRO 959 HB3 -0.16 -0.09 0.07 -0.04 2.02 1.80 1dfqA1 PRO 959 HG2 -0.36 -0.00 0.02 -0.04 2.03 1.65 1dfqA1 PRO 959 HG3 -1.14 0.03 0.03 -0.04 2.03 0.91 1dfqA1 PRO 959 HD2 -0.20 0.23 0.33 -0.04 3.68 4.00 1dfqA1 PRO 959 HD3 -0.12 0.07 0.06 -0.04 3.65 3.62 1dfqA1 LYS 960 H -0.10 0.66 0.27 -0.55 8.42 8.69 1dfqA1 LYS 960 HA -0.10 0.18 0.63 -0.75 4.32 4.28 1dfqA1 LYS 960 HB2 -0.18 -0.05 0.12 -0.04 1.87 1.71 1dfqA1 LYS 960 HB3 -0.36 0.05 0.24 -0.04 1.79 1.67 1dfqA1 LYS 960 HG2 -0.43 0.06 -0.40 -0.04 1.46 0.66 1dfqA1 LYS 960 HG3 -0.32 0.03 0.01 -0.04 1.46 1.14 1dfqA1 LYS 960 HD2 -0.85 -0.04 -0.05 -0.04 1.69 0.71 1dfqA1 LYS 960 HD3 -1.62 0.01 -0.02 -0.04 1.68 0.01 1dfqA1 LYS 960 HE2 -2.49 -0.10 -0.10 -0.04 2.99 0.26 1dfqA1 LYS 960 HE3 -3.30 -0.01 -0.09 -0.04 2.99 -0.45 1dfqA1 VAL 961 H -0.07 0.23 0.21 -0.55 8.24 8.06 1dfqA1 VAL 961 HA -0.05 -0.03 0.33 -0.75 4.13 3.63 1dfqA1 VAL 961 HB -0.00 -0.02 0.04 -0.04 2.12 2.09 1dfqA1 VAL 961 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 1dfqA1 VAL 961 HG23 0.01 0.06 0.01 -0.04 0.95 0.99 1dfqA1 SER 962 H -0.12 0.03 0.14 -0.55 8.46 7.96 1dfqA1 SER 962 HA -0.15 0.23 0.54 -0.75 4.49 4.35 1dfqA1 SER 962 HB2 -0.17 -0.04 0.07 -0.04 3.95 3.77 1dfqA1 SER 962 HB3 -0.26 0.18 0.07 -0.04 3.93 3.87 1dfqA1 ALA 963 H -0.05 0.18 0.15 -0.55 8.40 8.13 1dfqA1 ALA 963 HA 0.06 0.15 0.21 -0.75 4.34 4.00 1dfqA1 ALA 963 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 1dfqA1 SER 964 H -0.00 0.11 -0.02 -0.55 8.46 8.00 1dfqA1 SER 964 HA 0.06 0.08 0.43 -0.75 4.49 4.30 1dfqA1 SER 964 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.89 1dfqA1 SER 964 HB3 0.15 0.06 -0.12 -0.04 3.93 3.97 1dfqA1 HIS 965 H 0.08 0.17 -0.43 -0.55 8.41 7.69 1dfqA1 HIS 965 HA 0.22 0.05 0.37 -0.75 4.63 4.52 1dfqA1 HIS 965 HB2 0.03 -0.02 0.07 -0.04 3.26 3.30 1dfqA1 HIS 965 HB3 0.10 0.05 0.01 -0.04 3.20 3.31 1dfqA1 HIS 965 HD2 0.13 -0.04 -0.31 -0.04 6.97 6.70 1dfqA1 HIS 965 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.63 1dfqA1 LEU 966 H 0.12 0.34 -0.39 -0.55 8.37 7.89 1dfqA1 LEU 966 HA 0.10 0.04 0.47 -0.75 4.35 4.21 1dfqA1 LEU 966 HB2 0.07 0.08 0.16 -0.04 1.64 1.91 1dfqA1 LEU 966 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 1dfqA1 LEU 966 HG 0.06 0.03 -0.17 -0.04 1.64 1.51 1dfqA1 LEU 966 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1dfqA1 LEU 966 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 1dfqA1 GLU 967 H 0.06 0.51 0.05 -0.55 8.60 8.68 1dfqA1 GLU 967 HA 0.02 0.03 0.33 -0.75 4.29 3.92 1dfqA1 GLU 967 HB2 0.04 0.09 0.22 -0.04 2.09 2.40 1dfqA1 GLU 967 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1dfqA1 GLU 967 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 1dfqA1 GLU 967 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1dfqA1 GLN 968 H 0.01 0.46 -0.07 -0.55 8.47 8.33 1dfqA1 GLN 968 HA -0.17 0.08 0.45 -0.75 4.36 3.96 1dfqA1 GLN 968 HB2 -0.12 -0.05 0.08 -0.04 2.15 2.02 1dfqA1 GLN 968 HB3 -0.17 0.03 0.07 -0.04 2.02 1.91 1dfqA1 GLN 968 HG2 -0.98 0.03 -0.06 -0.04 2.40 1.34 1dfqA1 GLN 968 HG3 -0.29 -0.02 0.04 -0.04 2.39 2.08 1dfqA1 GLN 968 HE21 0.08 -0.05 -0.04 -0.04 6.97 6.92 1dfqA1 GLN 968 HE22 0.01 0.05 -0.02 -0.04 7.69 7.68 1dfqA1 TYR 969 H 0.09 0.58 -0.25 -0.55 8.29 8.16 1dfqA1 TYR 969 HA -0.02 0.21 1.08 -0.75 4.56 5.08 1dfqA1 TYR 969 HB2 -0.03 0.20 0.08 -0.04 3.06 3.27 1dfqA1 TYR 969 HB3 -0.02 -0.07 0.22 -0.04 2.98 3.06 1dfqA1 TYR 969 HD2 -0.15 -0.02 -0.03 -0.04 7.15 6.91 1dfqA1 TYR 969 HE2 -0.29 0.18 -0.07 -0.04 6.85 6.62 1dfqA1 GLY 970 H 0.05 0.45 -0.09 -0.55 8.43 8.29 1dfqA1 GLY 970 HA2 0.08 -0.08 0.47 -0.51 4.01 3.97 1dfqA1 GLY 970 HA3 0.05 0.15 0.37 -0.51 4.01 4.06 1dfqA1 THR 971 H 0.04 0.12 -0.46 -0.55 8.28 7.43 1dfqA1 THR 971 HA 0.03 0.17 0.62 -0.75 4.39 4.46 1dfqA1 THR 971 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 1dfqA1 THR 971 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1dfqA1 ASN 972 H 0.10 0.39 -0.31 -0.55 8.53 8.16 1dfqA1 ASN 972 HA 0.07 0.12 0.77 -0.75 4.76 4.97 1dfqA1 ASN 972 HB2 0.12 -0.02 0.09 -0.04 2.88 3.03 1dfqA1 ASN 972 HB3 0.19 0.18 0.28 -0.04 2.79 3.39 1dfqA1 ASN 972 HD21 0.06 0.14 0.05 -0.04 7.03 7.24 1dfqA1 ASN 972 HD22 0.07 0.03 0.09 -0.04 7.74 7.89 1dfqA1 GLU 973 H 0.05 0.23 -0.00 -0.55 8.60 8.33 1dfqA1 GLU 973 HA 0.00 0.23 0.79 -0.75 4.29 4.56 1dfqA1 GLU 973 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 1dfqA1 GLU 973 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1dfqA1 GLU 973 HG2 -0.04 -0.01 -0.54 -0.04 2.34 1.72 1dfqA1 GLU 973 HG3 -0.04 0.02 -0.32 -0.04 2.34 1.96 1dfqA1 TYR 974 H -0.17 0.50 0.26 -0.55 8.29 8.32 1dfqA1 TYR 974 HA -0.03 0.21 0.92 -0.75 4.56 4.91 1dfqA1 TYR 974 HB2 -0.04 0.20 -0.09 -0.04 3.06 3.10 1dfqA1 TYR 974 HB3 -0.03 -0.03 -0.23 -0.04 2.98 2.65 1dfqA1 TYR 974 HD2 -0.03 0.14 -0.10 -0.04 7.15 7.12 1dfqA1 TYR 974 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 1dfqA1 SER 975 H 0.05 0.15 0.15 -0.55 8.46 8.27 1dfqA1 SER 975 HA -0.06 0.09 0.87 -0.75 4.49 4.64 1dfqA1 SER 975 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.92 1dfqA1 SER 975 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.79 1dfqA1 ILE 976 H 0.02 0.45 0.46 -0.55 8.25 8.63 1dfqA1 ILE 976 HA 0.04 0.21 0.70 -0.75 4.18 4.38 1dfqA1 ILE 976 HB 0.02 -0.06 -0.05 -0.04 1.89 1.77 1dfqA1 ILE 976 HG12 -0.01 -0.00 -0.15 -0.04 1.49 1.29 1dfqA1 ILE 976 HG13 0.04 0.05 -0.04 -0.04 1.21 1.23 1dfqA1 ILE 976 HG23 0.15 0.01 -0.21 -0.04 0.93 0.85 1dfqA1 ILE 976 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.78 1dfqA1 ILE 977 H 0.04 0.26 0.37 -0.55 8.25 8.37 1dfqA1 ILE 977 HA -0.09 0.32 0.88 -0.75 4.18 4.53 1dfqA1 ILE 977 HB 0.18 -0.06 0.09 -0.04 1.89 2.05 1dfqA1 ILE 977 HG12 -0.27 0.02 -0.06 -0.04 1.49 1.13 1dfqA1 ILE 977 HG13 -0.14 -0.02 -0.42 -0.04 1.21 0.58 1dfqA1 ILE 977 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.71 1dfqA1 ILE 977 HD13 -0.46 -0.01 -0.14 -0.04 0.88 0.23 1dfqA1 SER 978 H -0.21 0.47 0.27 -0.55 8.46 8.45 1dfqA1 SER 978 HA -0.42 0.19 1.08 -0.75 4.49 4.59 1dfqA1 SER 978 HB2 -0.15 -0.00 -0.15 -0.04 3.95 3.60 1dfqA1 SER 978 HB3 -0.22 0.05 -0.04 -0.04 3.93 3.68 1dfqA1 SER 979 H -0.91 0.57 0.33 -0.55 8.46 7.90 1dfqA1 SER 979 HA -0.55 0.27 0.90 -0.75 4.49 4.37 1dfqA1 SER 979 HB2 -0.61 0.06 0.18 -0.04 3.95 3.54 1dfqA1 SER 979 HB3 -1.98 -0.01 0.04 -0.04 3.93 1.94 1dfqA1 MET 980 H -0.38 0.05 -0.01 -0.55 8.47 7.59 1dfqA1 MET 980 HA -0.21 0.33 0.85 -0.75 4.52 4.73 1dfqA1 MET 980 HB2 -0.18 -0.12 0.03 -0.04 2.15 1.84 1dfqA1 MET 980 HB3 -0.14 0.05 -0.25 -0.04 2.03 1.65 1dfqA1 MET 980 HG2 -0.15 0.57 -0.34 -0.04 2.63 2.66 1dfqA1 MET 980 HG3 -0.26 -0.12 -0.34 -0.04 2.56 1.80 1dfqA1 MET 980 HE3 -0.11 0.02 -0.25 -0.04 2.10 1.72 1dfqA1 LYS 981 H -0.13 0.22 0.05 -0.55 8.42 8.01 1dfqA1 LYS 981 HA -0.10 -0.01 0.32 -0.75 4.32 3.78 1dfqA1 LYS 981 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 1dfqA1 LYS 981 HB3 -0.08 0.05 0.12 -0.04 1.79 1.85 1dfqA1 LYS 981 HG2 -0.04 -0.05 -0.20 -0.04 1.46 1.14 1dfqA1 LYS 981 HG3 -0.03 0.02 -0.24 -0.04 1.46 1.17 1dfqA1 LYS 981 HD2 -0.04 0.08 0.02 -0.04 1.69 1.72 1dfqA1 LYS 981 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 1dfqA1 LYS 981 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1dfqA1 LYS 981 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 1dfqA1 LYS 982 H -0.06 0.07 0.01 -0.55 8.42 7.88 1dfqA1 LYS 982 HA -0.04 0.24 0.70 -0.75 4.32 4.45 1dfqA1 LYS 982 HB2 -0.08 0.03 0.10 -0.04 1.87 1.87 1dfqA1 LYS 982 HB3 -0.12 -0.34 0.19 -0.04 1.79 1.47 1dfqA1 LYS 982 HG2 -0.11 0.18 -0.14 -0.04 1.46 1.35 1dfqA1 LYS 982 HG3 -0.13 -0.03 -0.04 -0.04 1.46 1.23 1dfqA1 LYS 982 HD2 -0.07 0.06 -0.14 -0.04 1.69 1.50 1dfqA1 LYS 982 HD3 -0.10 0.04 -0.11 -0.04 1.68 1.46 1dfqA1 LYS 982 HE2 -0.12 0.05 -0.08 -0.04 2.99 2.80 1dfqA1 LYS 982 HE3 -0.26 -0.04 -0.04 -0.04 2.99 2.61 1dfqA1 HIS 983 H -0.00 0.14 0.04 -0.55 8.41 8.05 1dfqA1 HIS 983 HA -0.03 -0.13 0.45 -0.75 4.63 4.17 1dfqA1 HIS 983 HB2 -0.03 0.00 0.15 -0.04 3.26 3.34 1dfqA1 HIS 983 HB3 -0.02 0.05 0.02 -0.04 3.20 3.20 1dfqA1 HIS 983 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 1dfqA1 HIS 983 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.69 1dfqA1 SER 984 H 0.02 -0.32 0.26 -0.55 8.46 7.87 1dfqA1 SER 984 HA -0.00 0.05 0.37 -0.75 4.49 4.15 1dfqA1 SER 984 HB2 0.00 0.07 0.01 -0.04 3.95 3.99 1dfqA1 SER 984 HB3 0.00 0.11 -0.48 -0.04 3.93 3.52 1dfqA1 LEU 985 H 0.00 -0.12 0.14 -0.55 8.37 7.85 1dfqA1 LEU 985 HA -0.02 -0.05 0.41 -0.75 4.35 3.94 1dfqA1 LEU 985 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1dfqA1 LEU 985 HB3 -0.02 0.68 0.84 -0.04 1.64 3.09 1dfqA1 LEU 985 HG -0.02 0.00 0.12 -0.04 1.64 1.70 1dfqA1 LEU 985 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1dfqA1 LEU 985 HD23 -0.02 0.01 0.09 -0.04 0.89 0.93 1dfqA1 SER 986 H -0.00 -0.04 0.13 -0.55 8.46 8.00 1dfqA1 SER 986 HA -0.02 0.10 0.11 -0.75 4.49 3.93 1dfqA1 SER 986 HB2 -0.02 -0.00 -0.05 -0.04 3.95 3.84 1dfqA1 SER 986 HB3 -0.03 0.04 0.23 -0.04 3.93 4.13 1dfqA1 ILE 987 H -0.01 -0.04 0.14 -0.55 8.25 7.80 1dfqA1 ILE 987 HA -0.00 -0.00 0.38 -0.75 4.18 3.80 1dfqA1 ILE 987 HB -0.02 0.03 -0.48 -0.04 1.89 1.37 1dfqA1 ILE 987 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 1dfqA1 ILE 987 HG13 -0.01 0.10 -0.10 -0.04 1.21 1.15 1dfqA1 ILE 987 HG23 -0.03 -0.05 -0.24 -0.04 0.93 0.57 1dfqA1 ILE 987 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1dfqA1 GLY 988 H -0.04 0.57 -0.17 -0.55 8.43 8.25 1dfqA1 GLY 988 HA2 -0.07 0.17 0.10 -0.51 4.01 3.71 1dfqA1 GLY 988 HA3 -0.05 0.08 0.61 -0.51 4.01 4.14 1dfqA1 SER 989 H -0.05 0.19 0.09 -0.55 8.46 8.15 1dfqA1 SER 989 HA -0.06 0.11 0.23 -0.75 4.49 4.01 1dfqA1 SER 989 HB2 -0.04 -0.03 -0.23 -0.04 3.95 3.61 1dfqA1 SER 989 HB3 -0.05 0.24 0.12 -0.04 3.93 4.20 1dfqA1 GLY 990 H -0.07 0.50 0.37 -0.55 8.43 8.69 1dfqA1 GLY 990 HA2 -0.07 -0.09 0.24 -0.51 4.01 3.57 1dfqA1 GLY 990 HA3 -0.23 0.12 0.73 -0.51 4.01 4.12 1dfqA1 TRP 991 H -0.71 0.02 0.18 -0.55 7.97 6.91 1dfqA1 TRP 991 HA -0.43 0.51 1.17 -0.75 4.62 5.12 1dfqA1 TRP 991 HB2 -0.98 0.05 0.13 -0.04 3.23 2.39 1dfqA1 TRP 991 HB3 -0.08 -0.01 -0.04 -0.04 3.23 3.06 1dfqA1 TRP 991 HD1 -0.14 0.03 -0.05 -0.04 7.22 7.02 1dfqA1 TRP 991 HE1 -0.10 0.03 -0.08 -0.04 10.20 10.00 1dfqA1 TRP 991 HE3 0.00 0.09 -0.44 -0.04 7.59 7.20 1dfqA1 TRP 991 HZ2 0.22 0.02 -0.15 -0.04 7.44 7.49 1dfqA1 TRP 991 HZ3 0.23 0.05 -0.32 -0.04 7.13 7.05 1dfqA1 TRP 991 HH2 0.24 -0.01 -0.23 -0.04 7.19 7.15 1dfqA1 SER 992 H -0.41 0.50 0.42 -0.55 8.46 8.42 1dfqA1 SER 992 HA 0.12 0.12 0.54 -0.75 4.49 4.51 1dfqA1 SER 992 HB2 -0.07 -0.01 0.18 -0.04 3.95 4.01 1dfqA1 SER 992 HB3 -0.14 0.05 -0.16 -0.04 3.93 3.64 1dfqA1 VAL 993 H 0.24 0.69 0.41 -0.55 8.24 9.03 1dfqA1 VAL 993 HA 0.41 0.29 1.16 -0.75 4.13 5.25 1dfqA1 VAL 993 HB 0.23 -0.15 0.20 -0.04 2.12 2.36 1dfqA1 VAL 993 HG13 0.32 0.02 -0.18 -0.04 0.97 1.09 1dfqA1 VAL 993 HG23 0.61 -0.00 -0.10 -0.04 0.95 1.42 1dfqA1 SER 994 H 0.12 0.65 0.33 -0.55 8.46 9.01 1dfqA1 SER 994 HA -0.07 0.06 0.99 -0.75 4.49 4.71 1dfqA1 SER 994 HB2 -0.09 0.14 -0.43 -0.04 3.95 3.52 1dfqA1 SER 994 HB3 -0.02 -0.10 -0.47 -0.04 3.93 3.30 1dfqA1 LEU 995 H -0.51 0.75 0.35 -0.55 8.37 8.41 1dfqA1 LEU 995 HA -0.11 0.29 1.03 -0.75 4.35 4.80 1dfqA1 LEU 995 HB2 -1.02 -0.00 0.13 -0.04 1.64 0.70 1dfqA1 LEU 995 HB3 -0.27 0.06 0.00 -0.04 1.64 1.39 1dfqA1 LEU 995 HG -0.08 -0.11 -0.38 -0.04 1.64 1.03 1dfqA1 LEU 995 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1dfqA1 LEU 995 HD23 0.03 0.06 -0.00 -0.04 0.89 0.93 1dfqA1 LYS 996 H -0.05 0.54 0.10 -0.55 8.42 8.46 1dfqA1 LYS 996 HA 0.01 0.24 0.69 -0.75 4.32 4.50 1dfqA1 LYS 996 HB2 -0.03 -0.05 -0.27 -0.04 1.87 1.48 1dfqA1 LYS 996 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 1dfqA1 LYS 996 HG2 0.02 0.03 -0.27 -0.04 1.46 1.20 1dfqA1 LYS 996 HG3 -0.01 -0.07 -0.13 -0.04 1.46 1.22 1dfqA1 LYS 996 HD2 0.00 -0.02 -0.12 -0.04 1.69 1.52 1dfqA1 LYS 996 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 1dfqA1 LYS 996 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 1dfqA1 LYS 996 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1dfqA1 GLY 997 H 0.09 0.20 0.10 -0.55 8.43 8.27 1dfqA1 GLY 997 HA2 0.08 -0.01 0.37 -0.51 4.01 3.93 1dfqA1 GLY 997 HA3 0.05 0.10 0.52 -0.51 4.01 4.17 1dfqA1 ASN 998 H 0.02 0.13 0.20 -0.55 8.53 8.34 1dfqA1 ASN 998 HA 0.04 0.28 1.02 -0.75 4.76 5.35 1dfqA1 ASN 998 HB2 0.01 0.04 0.21 -0.04 2.88 3.11 1dfqA1 ASN 998 HB3 0.04 -0.07 0.24 -0.04 2.79 2.95 1dfqA1 ASN 998 HD21 0.01 -0.10 -0.00 -0.04 7.03 6.90 1dfqA1 ASN 998 HD22 0.04 0.13 0.01 -0.04 7.74 7.88 1dfqA1 ASN 999 H 0.01 0.47 -0.36 -0.55 8.53 8.10 1dfqA1 ASN 999 HA -0.05 0.23 1.08 -0.75 4.76 5.27 1dfqA1 ASN 999 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 1dfqA1 ASN 999 HB3 -0.00 -0.04 -0.09 -0.04 2.79 2.62 1dfqA1 ASN 999 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 1dfqA1 ASN 999 HD22 -0.00 0.09 0.00 -0.04 7.74 7.79 1dfqA1 LEU 1000 H 0.15 0.57 0.35 -0.55 8.37 8.89 1dfqA1 LEU 1000 HA 0.09 0.22 0.95 -0.75 4.35 4.86 1dfqA1 LEU 1000 HB2 0.21 0.01 0.01 -0.04 1.64 1.82 1dfqA1 LEU 1000 HB3 0.32 -0.06 0.13 -0.04 1.64 1.99 1dfqA1 LEU 1000 HG 0.16 0.01 -0.28 -0.04 1.64 1.49 1dfqA1 LEU 1000 HD13 0.16 0.02 -0.04 -0.04 0.93 1.02 1dfqA1 LEU 1000 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1dfqA1 ILE 1001 H 0.10 0.63 0.32 -0.55 8.25 8.76 1dfqA1 ILE 1001 HA 0.15 0.31 1.09 -0.75 4.18 4.97 1dfqA1 ILE 1001 HB 0.05 -0.01 -0.01 -0.04 1.89 1.88 1dfqA1 ILE 1001 HG12 0.04 -0.00 -0.17 -0.04 1.49 1.31 1dfqA1 ILE 1001 HG13 0.04 -0.08 -0.60 -0.04 1.21 0.53 1dfqA1 ILE 1001 HG23 0.06 -0.00 -0.41 -0.04 0.93 0.53 1dfqA1 ILE 1001 HD13 -0.00 0.00 -0.29 -0.04 0.88 0.55 1dfqA1 TRP 1002 H 0.31 0.43 0.31 -0.55 7.97 8.47 1dfqA1 TRP 1002 HA 0.11 0.29 0.94 -0.75 4.62 5.21 1dfqA1 TRP 1002 HB2 0.04 -0.02 0.03 -0.04 3.23 3.24 1dfqA1 TRP 1002 HB3 0.03 -0.11 0.19 -0.04 3.23 3.30 1dfqA1 TRP 1002 HD1 0.01 -0.07 -0.17 -0.04 7.22 6.95 1dfqA1 TRP 1002 HE1 -0.03 -0.01 -0.17 -0.04 10.20 9.95 1dfqA1 TRP 1002 HE3 0.16 0.06 -0.04 -0.04 7.59 7.73 1dfqA1 TRP 1002 HZ2 -0.02 0.01 -0.13 -0.04 7.44 7.27 1dfqA1 TRP 1002 HZ3 -0.04 -0.03 -0.18 -0.04 7.13 6.84 1dfqA1 TRP 1002 HH2 -0.90 -0.02 -0.12 -0.04 7.19 6.11 1dfqA1 THR 1003 H -0.47 0.44 0.37 -0.55 8.28 8.06 1dfqA1 THR 1003 HA -0.18 0.25 0.80 -0.75 4.39 4.50 1dfqA1 THR 1003 HB -0.06 0.04 0.10 -0.04 4.32 4.36 1dfqA1 THR 1003 HG23 -0.05 -0.02 -0.29 -0.04 1.22 0.82 1dfqA1 LEU 1004 H -0.14 0.65 0.35 -0.55 8.37 8.69 1dfqA1 LEU 1004 HA -0.14 0.19 0.90 -0.75 4.35 4.55 1dfqA1 LEU 1004 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 1dfqA1 LEU 1004 HB3 0.04 -0.01 -0.09 -0.04 1.64 1.53 1dfqA1 LEU 1004 HG 0.07 -0.04 -0.16 -0.04 1.64 1.47 1dfqA1 LEU 1004 HD13 0.20 0.00 -0.12 -0.04 0.93 0.97 1dfqA1 LEU 1004 HD23 0.26 0.02 -0.03 -0.04 0.89 1.10 1dfqA1 LYS 1005 H -0.02 0.25 0.16 -0.55 8.42 8.26 1dfqA1 LYS 1005 HA -0.02 0.33 1.00 -0.75 4.32 4.87 1dfqA1 LYS 1005 HB2 -0.06 0.00 -0.34 -0.04 1.87 1.43 1dfqA1 LYS 1005 HB3 -0.06 -0.10 -0.03 -0.04 1.79 1.56 1dfqA1 LYS 1005 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.25 1dfqA1 LYS 1005 HG3 -0.03 0.08 -0.09 -0.04 1.46 1.39 1dfqA1 LYS 1005 HD2 -0.05 0.05 -0.30 -0.04 1.69 1.34 1dfqA1 LYS 1005 HD3 -0.03 -0.08 -0.37 -0.04 1.68 1.16 1dfqA1 LYS 1005 HE2 -0.02 0.13 -0.11 -0.04 2.99 2.95 1dfqA1 LYS 1005 HE3 -0.03 -0.06 -0.11 -0.04 2.99 2.74 1dfqA1 ASP 1006 H -0.01 0.28 0.09 -0.55 8.40 8.22 1dfqA1 ASP 1006 HA -0.03 0.22 0.64 -0.75 4.63 4.70 1dfqA1 ASP 1006 HB2 -0.03 0.03 -0.16 -0.04 2.71 2.51 1dfqA1 ASP 1006 HB3 -0.01 0.12 -0.23 -0.04 2.70 2.54 1dfqA1 SER 1007 H -0.04 0.66 0.27 -0.55 8.46 8.80 1dfqA1 SER 1007 HA -0.03 0.10 0.14 -0.75 4.49 3.95 1dfqA1 SER 1007 HB2 -0.03 0.04 0.14 -0.04 3.95 4.05 1dfqA1 SER 1007 HB3 -0.05 0.16 0.15 -0.04 3.93 4.16 1dfqA1 ALA 1008 H -0.01 -0.01 -0.37 -0.55 8.40 7.47 1dfqA1 ALA 1008 HA -0.00 0.14 0.72 -0.75 4.34 4.45 1dfqA1 ALA 1008 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 1dfqA1 GLY 1009 H -0.01 0.51 0.03 -0.55 8.43 8.42 1dfqA1 GLY 1009 HA2 -0.02 0.08 0.23 -0.51 4.01 3.80 1dfqA1 GLY 1009 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 1dfqA1 GLU 1010 H -0.00 -0.18 -0.17 -0.55 8.60 7.70 1dfqA1 GLU 1010 HA 0.00 0.11 0.41 -0.75 4.29 4.06 1dfqA1 GLU 1010 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1dfqA1 GLU 1010 HB3 0.01 -0.16 0.06 -0.04 1.99 1.86 1dfqA1 GLU 1010 HG2 0.02 0.23 0.03 -0.04 2.34 2.58 1dfqA1 GLU 1010 HG3 0.02 -0.00 -0.10 -0.04 2.34 2.21 1dfqA1 VAL 1011 H 0.00 0.17 0.15 -0.55 8.24 8.02 1dfqA1 VAL 1011 HA -0.01 0.26 0.86 -0.75 4.13 4.49 1dfqA1 VAL 1011 HB -0.01 -0.09 0.05 -0.04 2.12 2.03 1dfqA1 VAL 1011 HG13 -0.03 0.07 -0.12 -0.04 0.97 0.85 1dfqA1 VAL 1011 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1dfqA1 ARG 1012 H -0.00 0.40 0.21 -0.55 8.46 8.52 1dfqA1 ARG 1012 HA 0.02 0.18 0.96 -0.75 4.34 4.75 1dfqA1 ARG 1012 HB2 0.05 -0.06 0.04 -0.04 1.90 1.89 1dfqA1 ARG 1012 HB3 0.06 0.00 -0.06 -0.04 1.80 1.76 1dfqA1 ARG 1012 HG2 0.03 -0.10 -0.30 -0.04 1.67 1.26 1dfqA1 ARG 1012 HG3 0.05 0.00 -0.05 -0.04 1.67 1.63 1dfqA1 ARG 1012 HD2 0.03 0.07 0.07 -0.04 3.22 3.36 1dfqA1 ARG 1012 HD3 0.02 0.09 0.00 -0.04 3.22 3.30 1dfqA1 GLN 1013 H 0.04 0.21 0.17 -0.55 8.47 8.34 1dfqA1 GLN 1013 HA 0.06 0.26 1.03 -0.75 4.36 4.96 1dfqA1 GLN 1013 HB2 0.03 -0.05 0.02 -0.04 2.15 2.10 1dfqA1 GLN 1013 HB3 0.05 0.03 -0.32 -0.04 2.02 1.73 1dfqA1 GLN 1013 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.41 1dfqA1 GLN 1013 HG3 -0.01 -0.05 -0.38 -0.04 2.39 1.91 1dfqA1 GLN 1013 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.78 1dfqA1 GLN 1013 HE22 -0.02 0.01 -0.14 -0.04 7.69 7.49 1dfqA1 ILE 1014 H 0.22 0.32 0.19 -0.55 8.25 8.42 1dfqA1 ILE 1014 HA 0.08 0.18 0.63 -0.75 4.18 4.31 1dfqA1 ILE 1014 HB 0.18 -0.09 0.14 -0.04 1.89 2.08 1dfqA1 ILE 1014 HG12 0.08 -0.05 -0.27 -0.04 1.49 1.21 1dfqA1 ILE 1014 HG13 0.24 -0.02 -0.07 -0.04 1.21 1.32 1dfqA1 ILE 1014 HG23 0.06 0.01 -0.30 -0.04 0.93 0.66 1dfqA1 ILE 1014 HD13 -0.04 0.10 -0.10 -0.04 0.88 0.80 1dfqA1 THR 1015 H 0.05 0.22 0.17 -0.55 8.28 8.17 1dfqA1 THR 1015 HA 0.08 0.12 0.82 -0.75 4.39 4.65 1dfqA1 THR 1015 HB 0.01 -0.03 0.22 -0.04 4.32 4.48 1dfqA1 THR 1015 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1dfqA1 PHE 1016 H 0.17 0.92 0.35 -0.55 8.34 9.22 1dfqA1 PHE 1016 HA -0.02 0.13 0.88 -0.75 4.62 4.86 1dfqA1 PHE 1016 HB2 -0.05 -0.05 -0.06 -0.04 3.15 2.95 1dfqA1 PHE 1016 HB3 -0.02 0.08 0.17 -0.04 3.06 3.25 1dfqA1 PHE 1016 HD2 -0.04 0.07 -0.00 -0.04 7.28 7.27 1dfqA1 PHE 1016 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.26 1dfqA1 PHE 1016 HZ 0.06 -0.11 -0.03 -0.04 7.32 7.20 1dfqA1 ARG 1017 H -0.66 0.19 0.15 -0.55 8.46 7.58 1dfqA1 ARG 1017 HA -0.34 0.15 0.86 -0.75 4.34 4.26 1dfqA1 ARG 1017 HB2 -0.23 -0.05 0.18 -0.04 1.90 1.76 1dfqA1 ARG 1017 HB3 -0.17 0.10 0.05 -0.04 1.80 1.75 1dfqA1 ARG 1017 HG2 -0.11 0.03 -0.05 -0.04 1.67 1.50 1dfqA1 ARG 1017 HG3 -0.15 -0.05 -0.16 -0.04 1.67 1.27 1dfqA1 ARG 1017 HD2 -0.08 -0.03 0.04 -0.04 3.22 3.11 1dfqA1 ARG 1017 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1dfqA1 ASP 1018 H -0.21 0.56 0.35 -0.55 8.40 8.55 1dfqA1 ASP 1018 HA 0.02 -0.05 0.35 -0.75 4.63 4.20 1dfqA1 ASP 1018 HB2 0.13 0.11 0.13 -0.04 2.71 3.05 1dfqA1 ASP 1018 HB3 0.07 0.12 0.05 -0.04 2.70 2.90 1dfqA1 LEU 1019 H 0.25 -0.06 0.19 -0.55 8.37 8.21 1dfqA1 LEU 1019 HA 0.08 0.13 0.43 -0.75 4.35 4.24 1dfqA1 LEU 1019 HB2 0.09 -0.03 -0.03 -0.04 1.64 1.63 1dfqA1 LEU 1019 HB3 0.09 -0.07 0.09 -0.04 1.64 1.71 1dfqA1 LEU 1019 HG 0.35 -0.08 0.11 -0.04 1.64 1.99 1dfqA1 LEU 1019 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 1dfqA1 LEU 1019 HD23 0.19 0.02 0.04 -0.04 0.89 1.11 1dfqA1 PRO 1020 HA 0.07 0.26 0.63 -0.51 4.44 4.88 1dfqA1 PRO 1020 HB2 0.37 -0.14 -0.17 -0.04 2.28 2.30 1dfqA1 PRO 1020 HB3 0.16 0.40 0.10 -0.04 2.02 2.64 1dfqA1 PRO 1020 HG2 0.21 -0.04 0.05 -0.04 2.03 2.21 1dfqA1 PRO 1020 HG3 0.10 0.12 0.09 -0.04 2.03 2.29 1dfqA1 PRO 1020 HD2 0.12 -0.00 0.21 -0.04 3.68 3.96 1dfqA1 PRO 1020 HD3 0.08 0.18 0.25 -0.04 3.65 4.12 1dfqA1 ASP 1021 H -0.08 0.11 -0.08 -0.55 8.40 7.79 1dfqA1 ASP 1021 HA -0.76 0.23 0.72 -0.75 4.63 4.06 1dfqA1 ASP 1021 HB2 -0.59 0.02 0.05 -0.04 2.71 2.14 1dfqA1 ASP 1021 HB3 -0.08 0.02 0.13 -0.04 2.70 2.72 1dfqA1 LYS 1022 H 0.13 0.69 0.42 -0.55 8.42 9.11 1dfqA1 LYS 1022 HA 0.11 0.06 0.12 -0.75 4.32 3.86 1dfqA1 LYS 1022 HB2 -0.08 -0.03 0.12 -0.04 1.87 1.85 1dfqA1 LYS 1022 HB3 -0.10 0.02 0.11 -0.04 1.79 1.77 1dfqA1 LYS 1022 HG2 0.21 0.18 0.16 -0.04 1.46 1.97 1dfqA1 LYS 1022 HG3 0.05 -0.03 0.02 -0.04 1.46 1.45 1dfqA1 LYS 1022 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1dfqA1 LYS 1022 HD3 0.05 -0.08 -0.39 -0.04 1.68 1.22 1dfqA1 LYS 1022 HE2 0.06 0.14 0.16 -0.04 2.99 3.31 1dfqA1 LYS 1022 HE3 0.08 -0.10 0.05 -0.04 2.99 2.98 1dfqA1 PHE 1023 H 0.46 -0.01 -0.06 -0.55 8.34 8.18 1dfqA1 PHE 1023 HA 0.28 0.13 0.28 -0.75 4.62 4.56 1dfqA1 PHE 1023 HB2 0.21 -0.03 0.13 -0.04 3.15 3.42 1dfqA1 PHE 1023 HB3 0.12 -0.08 0.03 -0.04 3.06 3.09 1dfqA1 PHE 1023 HD2 -0.11 -0.02 -0.11 -0.04 7.28 6.99 1dfqA1 PHE 1023 HE2 -0.32 -0.02 -0.03 -0.04 7.38 6.96 1dfqA1 PHE 1023 HZ -0.22 -0.01 -0.04 -0.04 7.32 7.00 1dfqA1 ASN 1024 H 0.16 0.21 -0.43 -0.55 8.53 7.93 1dfqA1 ASN 1024 HA -0.08 0.35 1.13 -0.75 4.76 5.42 1dfqA1 ASN 1024 HB2 0.08 -0.04 0.05 -0.04 2.88 2.93 1dfqA1 ASN 1024 HB3 0.02 -0.01 0.15 -0.04 2.79 2.92 1dfqA1 ASN 1024 HD21 0.25 -0.02 -0.08 -0.04 7.03 7.14 1dfqA1 ASN 1024 HD22 0.16 -0.04 -0.05 -0.04 7.74 7.76 1dfqA1 ALA 1025 H 0.02 0.27 -0.16 -0.55 8.40 7.99 1dfqA1 ALA 1025 HA -0.21 0.00 0.48 -0.75 4.34 3.86 1dfqA1 ALA 1025 HB3 0.07 0.04 -0.06 -0.04 1.41 1.41 1dfqA1 TYR 1026 H 0.22 0.06 0.15 -0.55 8.29 8.17 1dfqA1 TYR 1026 HA 0.08 0.22 0.55 -0.75 4.56 4.66 1dfqA1 TYR 1026 HB2 0.12 -0.02 0.03 -0.04 3.06 3.15 1dfqA1 TYR 1026 HB3 -0.00 0.01 0.08 -0.04 2.98 3.02 1dfqA1 TYR 1026 HD2 0.10 -0.05 0.06 -0.04 7.15 7.22 1dfqA1 TYR 1026 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.84 1dfqA1 LEU 1027 H 0.16 0.05 -0.27 -0.55 8.37 7.76 1dfqA1 LEU 1027 HA 0.11 0.26 0.92 -0.75 4.35 4.87 1dfqA1 LEU 1027 HB2 0.10 0.00 0.17 -0.04 1.64 1.88 1dfqA1 LEU 1027 HB3 0.08 0.05 0.12 -0.04 1.64 1.86 1dfqA1 LEU 1027 HG 0.26 -0.18 -0.30 -0.04 1.64 1.39 1dfqA1 LEU 1027 HD13 0.14 0.02 -0.20 -0.04 0.93 0.84 1dfqA1 LEU 1027 HD23 0.15 0.06 -0.18 -0.04 0.89 0.88 1dfqA1 ALA 1028 H 0.11 0.25 -0.44 -0.55 8.40 7.77 1dfqA1 ALA 1028 HA 0.04 0.12 0.55 -0.75 4.34 4.29 1dfqA1 ALA 1028 HB3 0.16 0.04 0.08 -0.04 1.41 1.65 1dfqA1 ASN 1029 H 0.04 0.57 -0.13 -0.55 8.53 8.47 1dfqA1 ASN 1029 HA -0.07 -0.03 0.08 -0.75 4.76 3.99 1dfqA1 ASN 1029 HB2 0.24 0.20 -0.70 -0.04 2.88 2.58 1dfqA1 ASN 1029 HB3 -0.16 0.01 -0.10 -0.04 2.79 2.50 1dfqA1 ASN 1029 HD21 -0.14 0.20 0.03 -0.04 7.03 7.08 1dfqA1 ASN 1029 HD22 0.01 -0.07 -0.35 -0.04 7.74 7.30 1dfqA1 LYS 1030 H 0.15 0.06 -0.16 -0.55 8.42 7.92 1dfqA1 LYS 1030 HA 0.31 0.29 1.05 -0.75 4.32 5.21 1dfqA1 LYS 1030 HB2 0.14 -0.04 -0.02 -0.04 1.87 1.91 1dfqA1 LYS 1030 HB3 0.30 0.08 0.00 -0.04 1.79 2.13 1dfqA1 LYS 1030 HG2 -0.22 0.13 0.06 -0.04 1.46 1.38 1dfqA1 LYS 1030 HG3 0.08 0.01 -0.10 -0.04 1.46 1.41 1dfqA1 LYS 1030 HD2 -0.14 0.02 -0.05 -0.04 1.69 1.49 1dfqA1 LYS 1030 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.52 1dfqA1 LYS 1030 HE2 -0.58 -0.11 0.04 -0.04 2.99 2.29 1dfqA1 LYS 1030 HE3 -1.59 0.01 0.05 -0.04 2.99 1.41 1dfqA1 TRP 1031 H 0.45 0.55 0.27 -0.55 7.97 8.70 1dfqA1 TRP 1031 HA 0.30 0.10 0.58 -0.75 4.62 4.85 1dfqA1 TRP 1031 HB2 0.04 0.06 0.23 -0.04 3.23 3.53 1dfqA1 TRP 1031 HB3 0.17 -0.07 -0.04 -0.04 3.23 3.26 1dfqA1 TRP 1031 HD1 -0.02 0.00 -0.33 -0.04 7.22 6.83 1dfqA1 TRP 1031 HE1 0.00 0.05 -0.22 -0.04 10.20 10.00 1dfqA1 TRP 1031 HE3 0.44 0.05 -0.23 -0.04 7.59 7.81 1dfqA1 TRP 1031 HZ2 0.05 0.09 -0.22 -0.04 7.44 7.32 1dfqA1 TRP 1031 HZ3 0.32 0.03 -0.56 -0.04 7.13 6.88 1dfqA1 TRP 1031 HH2 0.14 -0.06 -0.54 -0.04 7.19 6.68 1dfqA1 VAL 1032 H 0.53 0.81 0.51 -0.55 8.24 9.54 1dfqA1 VAL 1032 HA 0.59 0.29 1.20 -0.75 4.13 5.46 1dfqA1 VAL 1032 HB 0.20 -0.15 0.20 -0.04 2.12 2.33 1dfqA1 VAL 1032 HG13 0.31 0.03 -0.10 -0.04 0.97 1.18 1dfqA1 VAL 1032 HG23 0.15 0.00 0.02 -0.04 0.95 1.08 1dfqA1 PHE 1033 H -0.03 0.12 0.22 -0.55 8.34 8.10 1dfqA1 PHE 1033 HA -0.70 0.21 1.01 -0.75 4.62 4.38 1dfqA1 PHE 1033 HB2 -2.76 0.09 0.03 -0.04 3.15 0.47 1dfqA1 PHE 1033 HB3 -0.83 -0.11 0.19 -0.04 3.06 2.27 1dfqA1 PHE 1033 HD2 -1.10 -0.08 -0.15 -0.04 7.28 5.91 1dfqA1 PHE 1033 HE2 -0.18 -0.03 -0.13 -0.04 7.38 7.00 1dfqA1 PHE 1033 HZ 0.06 -0.04 -0.12 -0.04 7.32 7.19 1dfqA1 ILE 1034 H -0.99 0.87 0.41 -0.55 8.25 7.99 1dfqA1 ILE 1034 HA -0.64 0.28 0.98 -0.75 4.18 4.05 1dfqA1 ILE 1034 HB -1.72 0.01 0.11 -0.04 1.89 0.25 1dfqA1 ILE 1034 HG12 -0.37 0.05 -0.12 -0.04 1.49 1.01 1dfqA1 ILE 1034 HG13 -0.30 -0.03 -0.08 -0.04 1.21 0.76 1dfqA1 ILE 1034 HG23 -0.54 0.00 -0.14 -0.04 0.93 0.21 1dfqA1 ILE 1034 HD13 -0.27 0.03 -0.15 -0.04 0.88 0.44 1dfqA1 THR 1035 H -0.52 0.55 0.21 -0.55 8.28 7.98 1dfqA1 THR 1035 HA -0.50 0.35 0.67 -0.75 4.39 4.15 1dfqA1 THR 1035 HB -0.55 0.18 0.40 -0.04 4.32 4.31 1dfqA1 THR 1035 HG23 -0.52 -0.03 -0.31 -0.04 1.22 0.31 1dfqA1 ILE 1036 H -0.44 0.69 0.31 -0.55 8.25 8.26 1dfqA1 ILE 1036 HA -0.40 0.35 0.95 -0.75 4.18 4.32 1dfqA1 ILE 1036 HB -1.04 -0.06 0.18 -0.04 1.89 0.93 1dfqA1 ILE 1036 HG12 -0.56 -0.00 -0.02 -0.04 1.49 0.86 1dfqA1 ILE 1036 HG13 -0.46 0.04 -0.38 -0.04 1.21 0.36 1dfqA1 ILE 1036 HG23 -1.81 0.00 -0.16 -0.04 0.93 -1.08 1dfqA1 ILE 1036 HD13 -0.36 0.00 -0.13 -0.04 0.88 0.35 1dfqA1 THR 1037 H -0.22 0.53 0.29 -0.55 8.28 8.34 1dfqA1 THR 1037 HA -0.30 0.17 1.17 -0.75 4.39 4.67 1dfqA1 THR 1037 HB -0.16 -0.09 0.14 -0.04 4.32 4.18 1dfqA1 THR 1037 HG23 -0.24 0.05 -0.07 -0.04 1.22 0.92 1dfqA1 ASN 1038 H -0.31 0.39 0.23 -0.55 8.53 8.29 1dfqA1 ASN 1038 HA -0.16 0.19 1.20 -0.75 4.76 5.23 1dfqA1 ASN 1038 HB2 -0.94 0.08 0.26 -0.04 2.88 2.24 1dfqA1 ASN 1038 HB3 -0.26 0.03 -0.02 -0.04 2.79 2.50 1dfqA1 ASN 1038 HD21 -0.68 -0.05 -0.31 -0.04 7.03 5.95 1dfqA1 ASN 1038 HD22 -1.01 0.32 -0.13 -0.04 7.74 6.89 1dfqA1 ASP 1039 H -0.05 0.83 0.22 -0.55 8.40 8.85 1dfqA1 ASP 1039 HA -0.01 0.12 0.98 -0.75 4.63 4.97 1dfqA1 ASP 1039 HB2 -0.03 0.00 0.08 -0.04 2.71 2.72 1dfqA1 ASP 1039 HB3 -0.01 -0.09 0.25 -0.04 2.70 2.81 1dfqA1 ARG 1040 H 0.05 0.25 -0.01 -0.55 8.46 8.20 1dfqA1 ARG 1040 HA 0.07 0.13 0.24 -0.75 4.34 4.02 1dfqA1 ARG 1040 HB2 0.11 -0.09 0.03 -0.04 1.90 1.90 1dfqA1 ARG 1040 HB3 0.12 0.06 0.08 -0.04 1.80 2.02 1dfqA1 ARG 1040 HG2 0.12 -0.18 -0.14 -0.04 1.67 1.43 1dfqA1 ARG 1040 HG3 0.17 0.89 0.06 -0.04 1.67 2.76 1dfqA1 ARG 1040 HD2 0.11 -0.18 -0.25 -0.04 3.22 2.86 1dfqA1 ARG 1040 HD3 0.22 0.12 -0.17 -0.04 3.22 3.35 1dfqA1 LEU 1041 H 0.04 0.00 -0.34 -0.55 8.37 7.52 1dfqA1 LEU 1041 HA 0.04 0.20 0.69 -0.75 4.35 4.53 1dfqA1 LEU 1041 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.59 1dfqA1 LEU 1041 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 1dfqA1 LEU 1041 HG 0.04 -0.08 -0.02 -0.04 1.64 1.53 1dfqA1 LEU 1041 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 1dfqA1 LEU 1041 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 1dfqA1 SER 1042 H 0.02 0.68 -0.47 -0.55 8.46 8.14 1dfqA1 SER 1042 HA 0.01 0.13 0.74 -0.75 4.49 4.62 1dfqA1 SER 1042 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 1dfqA1 SER 1042 HB3 0.01 0.10 -0.20 -0.04 3.93 3.80 1dfqA1 SER 1043 H -0.00 0.06 0.17 -0.55 8.46 8.14 1dfqA1 SER 1043 HA 0.01 0.21 1.15 -0.75 4.49 5.10 1dfqA1 SER 1043 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 1dfqA1 SER 1043 HB3 -0.03 -0.01 -0.30 -0.04 3.93 3.55 1dfqA1 ALA 1044 H 0.01 0.61 0.28 -0.55 8.40 8.75 1dfqA1 ALA 1044 HA -0.06 0.21 1.03 -0.75 4.34 4.77 1dfqA1 ALA 1044 HB3 0.11 0.00 0.03 -0.04 1.41 1.51 1dfqA1 ASN 1045 H -0.10 0.16 0.23 -0.55 8.53 8.28 1dfqA1 ASN 1045 HA -0.14 0.25 1.11 -0.75 4.76 5.23 1dfqA1 ASN 1045 HB2 0.06 -0.06 0.07 -0.04 2.88 2.90 1dfqA1 ASN 1045 HB3 -0.33 0.05 0.00 -0.04 2.79 2.47 1dfqA1 ASN 1045 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 1dfqA1 ASN 1045 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 1dfqA1 LEU 1046 H -0.25 0.65 0.39 -0.55 8.37 8.62 1dfqA1 LEU 1046 HA -0.27 0.28 1.22 -0.75 4.35 4.83 1dfqA1 LEU 1046 HB2 -0.22 -0.01 0.01 -0.04 1.64 1.39 1dfqA1 LEU 1046 HB3 -0.15 -0.01 0.11 -0.04 1.64 1.54 1dfqA1 LEU 1046 HG -0.32 -0.08 -0.37 -0.04 1.64 0.83 1dfqA1 LEU 1046 HD13 -0.27 0.03 -0.05 -0.04 0.93 0.60 1dfqA1 LEU 1046 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.66 1dfqA1 TYR 1047 H -0.15 1.19 0.49 -0.55 8.29 9.27 1dfqA1 TYR 1047 HA -0.31 0.26 0.85 -0.75 4.56 4.60 1dfqA1 TYR 1047 HB2 -0.35 -0.06 0.05 -0.04 3.06 2.66 1dfqA1 TYR 1047 HB3 -0.31 -0.04 -0.20 -0.04 2.98 2.38 1dfqA1 TYR 1047 HD2 -0.23 0.11 -0.49 -0.04 7.15 6.50 1dfqA1 TYR 1047 HE2 -0.15 -0.01 -0.13 -0.04 6.85 6.52 1dfqA1 ILE 1048 H -0.33 0.70 0.23 -0.55 8.25 8.30 1dfqA1 ILE 1048 HA -0.42 0.29 0.60 -0.75 4.18 3.90 1dfqA1 ILE 1048 HB -0.77 0.01 0.11 -0.04 1.89 1.20 1dfqA1 ILE 1048 HG12 -0.45 0.02 0.08 -0.04 1.49 1.09 1dfqA1 ILE 1048 HG13 -0.53 0.06 -0.39 -0.04 1.21 0.30 1dfqA1 ILE 1048 HG23 -0.39 0.00 0.03 -0.04 0.93 0.53 1dfqA1 ILE 1048 HD13 -1.07 -0.01 -0.08 -0.04 0.88 -0.33 1dfqA1 ASN 1049 H -0.36 0.60 0.25 -0.55 8.53 8.47 1dfqA1 ASN 1049 HA -1.02 -0.00 0.42 -0.75 4.76 3.40 1dfqA1 ASN 1049 HB2 -0.08 0.04 -0.15 -0.04 2.88 2.66 1dfqA1 ASN 1049 HB3 -0.14 0.03 0.18 -0.04 2.79 2.82 1dfqA1 ASN 1049 HD21 0.26 0.13 0.07 -0.04 7.03 7.45 1dfqA1 ASN 1049 HD22 0.22 0.00 0.01 -0.04 7.74 7.93 1dfqA1 GLY 1050 H -0.43 0.05 -0.27 -0.55 8.43 7.23 1dfqA1 GLY 1050 HA2 -0.17 -0.09 0.14 -0.51 4.01 3.38 1dfqA1 GLY 1050 HA3 -0.13 0.05 0.21 -0.51 4.01 3.63 1dfqA1 VAL 1051 H -0.14 0.79 -0.29 -0.55 8.24 8.06 1dfqA1 VAL 1051 HA 0.04 0.04 0.92 -0.75 4.13 4.37 1dfqA1 VAL 1051 HB -0.13 0.13 0.11 -0.04 2.12 2.19 1dfqA1 VAL 1051 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 1dfqA1 VAL 1051 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 1dfqA1 LEU 1052 H -0.15 0.10 0.13 -0.55 8.37 7.90 1dfqA1 LEU 1052 HA -0.87 0.06 0.45 -0.75 4.35 3.24 1dfqA1 LEU 1052 HB2 -0.27 -0.03 0.16 -0.04 1.64 1.45 1dfqA1 LEU 1052 HB3 -0.21 0.04 0.05 -0.04 1.64 1.48 1dfqA1 LEU 1052 HG -0.25 -0.00 -0.11 -0.04 1.64 1.24 1dfqA1 LEU 1052 HD13 -0.74 -0.01 0.01 -0.04 0.93 0.15 1dfqA1 LEU 1052 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.65 1dfqA1 MET 1053 H -0.40 0.57 0.51 -0.55 8.47 8.62 1dfqA1 MET 1053 HA -0.13 0.13 0.84 -0.75 4.52 4.60 1dfqA1 MET 1053 HB2 -0.49 0.02 -0.02 -0.04 2.15 1.62 1dfqA1 MET 1053 HB3 -0.51 -0.02 -0.08 -0.04 2.03 1.38 1dfqA1 MET 1053 HG2 -0.98 -0.03 -0.02 -0.04 2.63 1.56 1dfqA1 MET 1053 HG3 -0.98 -0.04 0.04 -0.04 2.56 1.55 1dfqA1 MET 1053 HE3 0.20 -0.01 0.03 -0.04 2.10 2.28 1dfqA1 GLY 1054 H -0.25 0.09 0.31 -0.55 8.43 8.04 1dfqA1 GLY 1054 HA2 -0.03 0.09 0.45 -0.51 4.01 4.01 1dfqA1 GLY 1054 HA3 -0.00 0.14 0.44 -0.51 4.01 4.08 1dfqA1 SER 1055 H -0.02 0.31 0.24 -0.55 8.46 8.44 1dfqA1 SER 1055 HA -0.04 0.21 0.71 -0.75 4.49 4.61 1dfqA1 SER 1055 HB2 -0.12 0.08 -0.22 -0.04 3.95 3.65 1dfqA1 SER 1055 HB3 -0.06 0.00 -0.09 -0.04 3.93 3.74 1dfqA1 ALA 1056 H 0.00 0.30 0.20 -0.55 8.40 8.36 1dfqA1 ALA 1056 HA 0.02 0.01 0.48 -0.75 4.34 4.10 1dfqA1 ALA 1056 HB3 0.06 0.07 -0.08 -0.04 1.41 1.42 1dfqA1 GLU 1057 H 0.02 0.15 0.15 -0.55 8.60 8.38 1dfqA1 GLU 1057 HA 0.02 0.03 0.53 -0.75 4.29 4.11 1dfqA1 GLU 1057 HB2 0.02 -0.01 0.20 -0.04 2.09 2.26 1dfqA1 GLU 1057 HB3 0.02 0.05 0.00 -0.04 1.99 2.03 1dfqA1 GLU 1057 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1dfqA1 GLU 1057 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.24 1dfqA1 ILE 1058 H 0.03 0.78 0.38 -0.55 8.25 8.89 1dfqA1 ILE 1058 HA 0.05 0.22 0.86 -0.75 4.18 4.55 1dfqA1 ILE 1058 HB 0.07 -0.03 0.04 -0.04 1.89 1.93 1dfqA1 ILE 1058 HG12 0.06 -0.11 -0.38 -0.04 1.49 1.02 1dfqA1 ILE 1058 HG13 0.04 0.26 -0.16 -0.04 1.21 1.32 1dfqA1 ILE 1058 HG23 0.09 0.00 -0.35 -0.04 0.93 0.63 1dfqA1 ILE 1058 HD13 0.07 -0.01 -0.49 -0.04 0.88 0.41 1dfqA1 THR 1059 H 0.03 0.02 0.03 -0.55 8.28 7.82 1dfqA1 THR 1059 HA 0.05 0.21 0.63 -0.75 4.39 4.53 1dfqA1 THR 1059 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1dfqA1 THR 1059 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1dfqA1 GLY 1060 H 0.05 0.20 0.18 -0.55 8.43 8.31 1dfqA1 GLY 1060 HA2 0.04 -0.04 0.26 -0.51 4.01 3.75 1dfqA1 GLY 1060 HA3 0.03 0.18 0.75 -0.51 4.01 4.47 1dfqA1 LEU 1061 H 0.06 0.29 0.04 -0.55 8.37 8.21 1dfqA1 LEU 1061 HA 0.04 0.12 0.95 -0.75 4.35 4.71 1dfqA1 LEU 1061 HB2 0.07 0.12 -0.05 -0.04 1.64 1.73 1dfqA1 LEU 1061 HB3 0.04 -0.12 -0.10 -0.04 1.64 1.41 1dfqA1 LEU 1061 HG 0.05 0.22 -0.14 -0.04 1.64 1.74 1dfqA1 LEU 1061 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.74 1dfqA1 LEU 1061 HD23 0.03 -0.02 -0.35 -0.04 0.89 0.51 1dfqA1 GLY 1062 H 0.03 -0.01 -0.04 -0.55 8.43 7.86 1dfqA1 GLY 1062 HA2 0.14 0.19 0.61 -0.51 4.01 4.43 1dfqA1 GLY 1062 HA3 0.07 -0.07 0.32 -0.51 4.01 3.82 1dfqA1 ALA 1063 H -0.03 0.04 0.10 -0.55 8.40 7.97 1dfqA1 ALA 1063 HA -0.68 0.35 0.54 -0.75 4.34 3.79 1dfqA1 ALA 1063 HB3 -0.22 0.01 0.05 -0.04 1.41 1.21 1dfqA1 ILE 1064 H -0.30 0.68 0.40 -0.55 8.25 8.48 1dfqA1 ILE 1064 HA -0.05 -0.02 0.67 -0.75 4.18 4.03 1dfqA1 ILE 1064 HB -0.02 0.31 0.19 -0.04 1.89 2.33 1dfqA1 ILE 1064 HG12 0.04 -0.08 -0.18 -0.04 1.49 1.22 1dfqA1 ILE 1064 HG13 -0.02 -0.08 -0.25 -0.04 1.21 0.81 1dfqA1 ILE 1064 HG23 0.06 -0.03 -0.04 -0.04 0.93 0.88 1dfqA1 ILE 1064 HD13 0.14 0.04 -0.06 -0.04 0.88 0.96 1dfqA1 ARG 1065 H -0.06 0.15 -0.02 -0.55 8.46 7.98 1dfqA1 ARG 1065 HA -0.04 0.13 0.55 -0.75 4.34 4.23 1dfqA1 ARG 1065 HB2 -0.05 -0.08 0.14 -0.04 1.90 1.87 1dfqA1 ARG 1065 HB3 -0.04 0.07 0.23 -0.04 1.80 2.02 1dfqA1 ARG 1065 HG2 -0.07 0.06 0.05 -0.04 1.67 1.66 1dfqA1 ARG 1065 HG3 -0.09 -0.04 -0.37 -0.04 1.67 1.14 1dfqA1 ARG 1065 HD2 -0.04 0.00 0.05 -0.04 3.22 3.19 1dfqA1 ARG 1065 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 1dfqA1 GLU 1066 H -0.04 0.02 -0.16 -0.55 8.60 7.87 1dfqA1 GLU 1066 HA -0.12 0.58 0.44 -0.75 4.29 4.44 1dfqA1 GLU 1066 HB2 -0.23 0.11 0.40 -0.04 2.09 2.33 1dfqA1 GLU 1066 HB3 -0.17 -0.21 0.12 -0.04 1.99 1.70 1dfqA1 GLU 1066 HG2 -0.03 -0.15 0.00 -0.04 2.34 2.13 1dfqA1 GLU 1066 HG3 -0.07 0.46 0.02 -0.04 2.34 2.71 1dfqA1 ASP 1067 H -0.17 0.74 0.45 -0.55 8.40 8.87 1dfqA1 ASP 1067 HA -0.06 0.09 0.76 -0.75 4.63 4.67 1dfqA1 ASP 1067 HB2 -0.13 -0.18 0.12 -0.04 2.71 2.48 1dfqA1 ASP 1067 HB3 -0.17 0.25 0.11 -0.04 2.70 2.86 1dfqA1 ASN 1068 H -0.04 0.10 0.19 -0.55 8.53 8.24 1dfqA1 ASN 1068 HA -0.04 0.21 0.70 -0.75 4.76 4.88 1dfqA1 ASN 1068 HB2 -0.00 0.04 0.09 -0.04 2.88 2.96 1dfqA1 ASN 1068 HB3 0.02 -0.03 0.15 -0.04 2.79 2.88 1dfqA1 ASN 1068 HD21 0.04 0.03 -0.01 -0.04 7.03 7.06 1dfqA1 ASN 1068 HD22 0.04 -0.02 0.01 -0.04 7.74 7.74 1dfqA1 ASN 1069 H -0.09 -0.01 -0.01 -0.55 8.53 7.87 1dfqA1 ASN 1069 HA -0.11 0.36 1.10 -0.75 4.76 5.35 1dfqA1 ASN 1069 HB2 -0.16 -0.07 -0.04 -0.04 2.88 2.58 1dfqA1 ASN 1069 HB3 -0.22 0.07 -0.19 -0.04 2.79 2.42 1dfqA1 ASN 1069 HD21 -0.11 0.01 -0.08 -0.04 7.03 6.80 1dfqA1 ASN 1069 HD22 -0.14 0.01 -0.09 -0.04 7.74 7.47 1dfqA1 ILE 1070 H -0.10 0.54 0.33 -0.55 8.25 8.47 1dfqA1 ILE 1070 HA -0.25 0.23 0.88 -0.75 4.18 4.28 1dfqA1 ILE 1070 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 1dfqA1 ILE 1070 HG12 0.15 -0.03 -0.12 -0.04 1.49 1.45 1dfqA1 ILE 1070 HG13 -0.09 0.06 -0.19 -0.04 1.21 0.95 1dfqA1 ILE 1070 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.57 1dfqA1 ILE 1070 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.97 1dfqA1 THR 1071 H -0.24 0.68 0.30 -0.55 8.28 8.47 1dfqA1 THR 1071 HA -0.16 0.21 1.03 -0.75 4.39 4.72 1dfqA1 THR 1071 HB -0.18 -0.05 0.14 -0.04 4.32 4.18 1dfqA1 THR 1071 HG23 -0.16 0.00 -0.36 -0.04 1.22 0.66 1dfqA1 LEU 1072 H -0.14 0.70 0.38 -0.55 8.37 8.76 1dfqA1 LEU 1072 HA -0.14 0.21 0.79 -0.75 4.35 4.46 1dfqA1 LEU 1072 HB2 -0.10 -0.05 0.27 -0.04 1.64 1.72 1dfqA1 LEU 1072 HB3 -0.09 0.02 0.05 -0.04 1.64 1.58 1dfqA1 LEU 1072 HG -0.33 0.03 -0.05 -0.04 1.64 1.25 1dfqA1 LEU 1072 HD13 -0.37 -0.05 -0.18 -0.04 0.93 0.29 1dfqA1 LEU 1072 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.65 1dfqA1 LYS 1073 H -0.07 0.66 0.23 -0.55 8.42 8.69 1dfqA1 LYS 1073 HA -0.06 0.03 0.42 -0.75 4.32 3.96 1dfqA1 LYS 1073 HB2 -0.12 0.13 0.11 -0.04 1.87 1.95 1dfqA1 LYS 1073 HB3 -0.11 -0.11 -0.42 -0.04 1.79 1.11 1dfqA1 LYS 1073 HG2 -0.08 0.09 -0.62 -0.04 1.46 0.81 1dfqA1 LYS 1073 HG3 -0.11 0.19 -0.07 -0.04 1.46 1.43 1dfqA1 LYS 1073 HD2 -0.15 -0.03 -0.22 -0.04 1.69 1.25 1dfqA1 LYS 1073 HD3 -0.10 -0.09 -0.35 -0.04 1.68 1.10 1dfqA1 LYS 1073 HE2 -0.09 -0.10 -0.16 -0.04 2.99 2.60 1dfqA1 LYS 1073 HE3 -0.10 0.05 -0.16 -0.04 2.99 2.73 1dfqA1 LEU 1074 H -0.04 0.18 0.09 -0.55 8.37 8.05 1dfqA1 LEU 1074 HA 0.07 0.28 0.49 -0.75 4.35 4.43 1dfqA1 LEU 1074 HB2 -0.08 -0.07 0.11 -0.04 1.64 1.56 1dfqA1 LEU 1074 HB3 -0.09 -0.01 -0.13 -0.04 1.64 1.37 1dfqA1 LEU 1074 HG -0.06 0.10 -0.19 -0.04 1.64 1.45 1dfqA1 LEU 1074 HD13 -0.24 0.00 -0.25 -0.04 0.93 0.40 1dfqA1 LEU 1074 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1dfqA1 ASP 1075 H 0.06 0.43 0.23 -0.55 8.40 8.56 1dfqA1 ASP 1075 HA -0.04 0.19 0.79 -0.75 4.63 4.82 1dfqA1 ASP 1075 HB2 -0.05 0.09 -0.09 -0.04 2.71 2.62 1dfqA1 ASP 1075 HB3 -0.03 -0.07 0.03 -0.04 2.70 2.58 1dfqA1 ARG 1076 H -0.04 0.13 0.11 -0.55 8.46 8.12 1dfqA1 ARG 1076 HA -0.03 0.02 0.27 -0.75 4.34 3.84 1dfqA1 ARG 1076 HB2 0.00 0.11 -0.05 -0.04 1.90 1.93 1dfqA1 ARG 1076 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 1dfqA1 ARG 1076 HG2 -0.05 0.00 0.03 -0.04 1.67 1.61 1dfqA1 ARG 1076 HG3 -0.05 -0.09 -0.04 -0.04 1.67 1.45 1dfqA1 ARG 1076 HD2 -0.05 0.04 -0.06 -0.04 3.22 3.10 1dfqA1 ARG 1076 HD3 -0.06 0.02 -0.00 -0.04 3.22 3.14 1dfqA1 CYS 1077 H -0.08 0.12 -0.45 -0.55 8.50 7.54 1dfqA1 CYS 1077 HA -0.10 0.16 0.70 -0.75 4.58 4.59 1dfqA1 CYS 1077 HB2 -0.88 0.08 -0.07 -0.04 2.97 2.05 1dfqA1 CYS 1077 HB3 -0.36 0.02 -0.06 -0.04 2.97 2.52 1dfqA1 ASN 1078 H -0.05 0.20 0.05 -0.55 8.53 8.20 1dfqA1 ASN 1078 HA -0.02 0.13 0.48 -0.75 4.76 4.60 1dfqA1 ASN 1078 HB2 0.18 0.02 0.08 -0.04 2.88 3.11 1dfqA1 ASN 1078 HB3 0.22 -0.01 0.12 -0.04 2.79 3.07 1dfqA1 ASN 1078 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1dfqA1 ASN 1078 HD22 0.05 -0.00 0.05 -0.04 7.74 7.80 1dfqA1 ASN 1079 H -0.36 0.15 -0.41 -0.55 8.53 7.36 1dfqA1 ASN 1079 HA -0.39 0.14 0.91 -0.75 4.76 4.66 1dfqA1 ASN 1079 HB2 -2.38 0.08 0.00 -0.04 2.88 0.54 1dfqA1 ASN 1079 HB3 -0.78 0.03 0.08 -0.04 2.79 2.08 1dfqA1 ASN 1079 HD21 -0.26 0.03 -0.12 -0.04 7.03 6.64 1dfqA1 ASN 1079 HD22 -0.51 0.08 -0.03 -0.04 7.74 7.24 1dfqA1 ASN 1080 H -0.12 0.17 0.08 -0.55 8.53 8.11 1dfqA1 ASN 1080 HA -0.09 0.16 0.32 -0.75 4.76 4.40 1dfqA1 ASN 1080 HB2 -0.03 -0.05 0.15 -0.04 2.88 2.90 1dfqA1 ASN 1080 HB3 -0.03 0.04 0.11 -0.04 2.79 2.87 1dfqA1 ASN 1080 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1dfqA1 ASN 1080 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 1dfqA1 ASN 1081 H -0.11 -0.02 -0.19 -0.55 8.53 7.66 1dfqA1 ASN 1081 HA 0.02 0.13 0.41 -0.75 4.76 4.56 1dfqA1 ASN 1081 HB2 -0.02 -0.06 -0.02 -0.04 2.88 2.74 1dfqA1 ASN 1081 HB3 0.05 0.04 -0.01 -0.04 2.79 2.83 1dfqA1 ASN 1081 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 1dfqA1 ASN 1081 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.75 1dfqA1 GLN 1082 H -0.22 0.19 -0.36 -0.55 8.47 7.54 1dfqA1 GLN 1082 HA -0.26 -0.01 0.33 -0.75 4.36 3.66 1dfqA1 GLN 1082 HB2 -0.38 -0.11 0.07 -0.04 2.15 1.68 1dfqA1 GLN 1082 HB3 -0.31 0.05 -0.05 -0.04 2.02 1.67 1dfqA1 GLN 1082 HG2 -0.71 -0.05 -0.08 -0.04 2.40 1.53 1dfqA1 GLN 1082 HG3 -0.22 0.04 -0.25 -0.04 2.39 1.92 1dfqA1 GLN 1082 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.82 1dfqA1 GLN 1082 HE22 -0.26 -0.08 -0.00 -0.04 7.69 7.31 1dfqA1 TYR 1083 H -0.38 0.36 0.30 -0.55 8.29 8.02 1dfqA1 TYR 1083 HA -0.15 0.22 0.68 -0.75 4.56 4.56 1dfqA1 TYR 1083 HB2 -0.36 0.03 0.09 -0.04 3.06 2.78 1dfqA1 TYR 1083 HB3 -0.11 0.05 -0.03 -0.04 2.98 2.84 1dfqA1 TYR 1083 HD2 0.02 0.15 -0.24 -0.04 7.15 7.04 1dfqA1 TYR 1083 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.68 1dfqA1 VAL 1084 H -0.03 0.45 0.36 -0.55 8.24 8.47 1dfqA1 VAL 1084 HA 0.06 0.19 0.67 -0.75 4.13 4.29 1dfqA1 VAL 1084 HB 0.06 0.03 0.08 -0.04 2.12 2.25 1dfqA1 VAL 1084 HG13 0.07 -0.00 -0.09 -0.04 0.97 0.91 1dfqA1 VAL 1084 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.79 1dfqA1 SER 1085 H -0.02 0.58 0.37 -0.55 8.46 8.85 1dfqA1 SER 1085 HA 0.18 0.26 1.30 -0.75 4.49 5.49 1dfqA1 SER 1085 HB2 -0.35 -0.04 -0.00 -0.04 3.95 3.51 1dfqA1 SER 1085 HB3 0.38 0.08 -0.09 -0.04 3.93 4.26 1dfqA1 ILE 1086 H 0.31 0.72 0.38 -0.55 8.25 9.11 1dfqA1 ILE 1086 HA 0.51 0.37 1.10 -0.75 4.18 5.40 1dfqA1 ILE 1086 HB 0.17 -0.06 0.09 -0.04 1.89 2.05 1dfqA1 ILE 1086 HG12 0.14 0.07 -0.16 -0.04 1.49 1.50 1dfqA1 ILE 1086 HG13 0.12 -0.06 -0.39 -0.04 1.21 0.84 1dfqA1 ILE 1086 HG23 0.21 -0.02 -0.14 -0.04 0.93 0.94 1dfqA1 ILE 1086 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 1dfqA1 ASP 1087 H 0.60 0.64 0.36 -0.55 8.40 9.45 1dfqA1 ASP 1087 HA 0.21 0.09 1.03 -0.75 4.63 5.20 1dfqA1 ASP 1087 HB2 -0.04 0.04 -0.29 -0.04 2.71 2.37 1dfqA1 ASP 1087 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.62 1dfqA1 LYS 1088 H 0.14 0.23 0.25 -0.55 8.42 8.49 1dfqA1 LYS 1088 HA 0.13 0.10 0.34 -0.75 4.32 4.14 1dfqA1 LYS 1088 HB2 0.25 0.15 0.38 -0.04 1.87 2.61 1dfqA1 LYS 1088 HB3 -0.00 -0.01 0.20 -0.04 1.79 1.94 1dfqA1 LYS 1088 HG2 -0.06 -0.11 -0.35 -0.04 1.46 0.90 1dfqA1 LYS 1088 HG3 -0.43 0.04 -0.04 -0.04 1.46 0.99 1dfqA1 LYS 1088 HD2 0.08 -0.00 0.04 -0.04 1.69 1.77 1dfqA1 LYS 1088 HD3 0.01 -0.00 0.10 -0.04 1.68 1.74 1dfqA1 LYS 1088 HE2 -0.16 -0.03 0.02 -0.04 2.99 2.78 1dfqA1 LYS 1088 HE3 -0.12 0.01 0.03 -0.04 2.99 2.87 1dfqA1 PHE 1089 H 0.32 0.05 0.00 -0.55 8.34 8.15 1dfqA1 PHE 1089 HA 0.23 0.19 0.35 -0.75 4.62 4.63 1dfqA1 PHE 1089 HB2 0.10 -0.01 -0.01 -0.04 3.15 3.20 1dfqA1 PHE 1089 HB3 0.09 -0.07 0.09 -0.04 3.06 3.14 1dfqA1 PHE 1089 HD2 -0.05 -0.05 -0.22 -0.04 7.28 6.92 1dfqA1 PHE 1089 HE2 0.08 -0.03 -0.19 -0.04 7.38 7.20 1dfqA1 PHE 1089 HZ 0.30 -0.02 -0.17 -0.04 7.32 7.39 1dfqA1 ARG 1090 H -0.45 0.80 0.54 -0.55 8.46 8.80 1dfqA1 ARG 1090 HA -0.19 0.17 0.94 -0.75 4.34 4.52 1dfqA1 ARG 1090 HB2 -0.01 0.11 -0.11 -0.04 1.90 1.85 1dfqA1 ARG 1090 HB3 -0.16 -0.04 0.09 -0.04 1.80 1.65 1dfqA1 ARG 1090 HG2 -0.76 -0.03 0.01 -0.04 1.67 0.85 1dfqA1 ARG 1090 HG3 -0.18 -0.02 0.23 -0.04 1.67 1.66 1dfqA1 ARG 1090 HD2 0.13 0.01 -0.05 -0.04 3.22 3.27 1dfqA1 ARG 1090 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 1dfqA1 ILE 1091 H -0.30 0.54 0.41 -0.55 8.25 8.35 1dfqA1 ILE 1091 HA -0.19 0.34 1.16 -0.75 4.18 4.73 1dfqA1 ILE 1091 HB -0.04 -0.11 0.05 -0.04 1.89 1.75 1dfqA1 ILE 1091 HG12 -0.06 0.06 -0.05 -0.04 1.49 1.40 1dfqA1 ILE 1091 HG13 -0.22 -0.09 -0.47 -0.04 1.21 0.39 1dfqA1 ILE 1091 HG23 0.06 0.04 -0.12 -0.04 0.93 0.87 1dfqA1 ILE 1091 HD13 0.36 -0.01 -0.14 -0.04 0.88 1.04 1dfqA1 PHE 1092 H 0.18 0.50 0.41 -0.55 8.34 8.88 1dfqA1 PHE 1092 HA 0.04 0.34 1.13 -0.75 4.62 5.38 1dfqA1 PHE 1092 HB2 -0.01 -0.11 0.10 -0.04 3.15 3.08 1dfqA1 PHE 1092 HB3 0.01 0.09 -0.04 -0.04 3.06 3.08 1dfqA1 PHE 1092 HD2 -0.02 0.08 -0.18 -0.04 7.28 7.12 1dfqA1 PHE 1092 HE2 0.00 0.03 -0.15 -0.04 7.38 7.22 1dfqA1 PHE 1092 HZ 0.07 0.01 -0.11 -0.04 7.32 7.24 1dfqA1 CYS 1093 H 0.17 0.69 0.27 -0.55 8.50 9.08 1dfqA1 CYS 1093 HA 0.16 0.22 0.78 -0.75 4.58 5.00 1dfqA1 CYS 1093 HB2 0.09 0.01 0.23 -0.04 2.97 3.26 1dfqA1 CYS 1093 HB3 0.06 -0.04 0.10 -0.04 2.97 3.05 1dfqA1 LYS 1094 H 0.14 0.29 -0.48 -0.55 8.42 7.82 1dfqA1 LYS 1094 HA 0.05 0.07 0.20 -0.75 4.32 3.89 1dfqA1 LYS 1094 HB2 0.02 -0.00 0.11 -0.04 1.87 1.95 1dfqA1 LYS 1094 HB3 0.05 0.08 -0.38 -0.04 1.79 1.51 1dfqA1 LYS 1094 HG2 -0.05 -0.05 -0.35 -0.04 1.46 0.97 1dfqA1 LYS 1094 HG3 -0.07 0.06 -0.85 -0.04 1.46 0.56 1dfqA1 LYS 1094 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 1dfqA1 LYS 1094 HD3 -0.01 0.03 -0.13 -0.04 1.68 1.52 1dfqA1 LYS 1094 HE2 -0.09 -0.07 -0.14 -0.04 2.99 2.65 1dfqA1 LYS 1094 HE3 -0.09 0.12 -0.13 -0.04 2.99 2.85 1dfqA1 ALA 1095 H -0.02 0.15 0.02 -0.55 8.40 8.00 1dfqA1 ALA 1095 HA -0.12 0.06 0.66 -0.75 4.34 4.18 1dfqA1 ALA 1095 HB3 -0.07 0.04 -0.08 -0.04 1.41 1.26 1dfqA1 LEU 1096 H -0.21 0.13 0.06 -0.55 8.37 7.80 1dfqA1 LEU 1096 HA -0.20 0.06 0.45 -0.75 4.35 3.91 1dfqA1 LEU 1096 HB2 -0.34 -0.00 -0.01 -0.04 1.64 1.25 1dfqA1 LEU 1096 HB3 -0.32 -0.03 -0.07 -0.04 1.64 1.18 1dfqA1 LEU 1096 HG -0.46 0.04 -0.07 -0.04 1.64 1.11 1dfqA1 LEU 1096 HD13 -1.02 0.01 -0.14 -0.04 0.93 -0.26 1dfqA1 LEU 1096 HD23 -0.45 0.01 -0.18 -0.04 0.89 0.23 1dfqA1 ASN 1097 H -0.15 0.07 0.13 -0.55 8.53 8.04 1dfqA1 ASN 1097 HA -0.10 0.24 0.69 -0.75 4.76 4.84 1dfqA1 ASN 1097 HB2 -0.07 -0.00 0.08 -0.04 2.88 2.84 1dfqA1 ASN 1097 HB3 -0.07 0.12 0.08 -0.04 2.79 2.88 1dfqA1 ASN 1097 HD21 -0.06 0.03 0.01 -0.04 7.03 6.96 1dfqA1 ASN 1097 HD22 -0.06 0.11 0.02 -0.04 7.74 7.77 1dfqA1 PRO 1098 HA -0.26 0.08 0.30 -0.51 4.44 4.06 1dfqA1 PRO 1098 HB2 -0.03 0.01 0.08 -0.04 2.28 2.30 1dfqA1 PRO 1098 HB3 0.01 0.12 0.09 -0.04 2.02 2.20 1dfqA1 PRO 1098 HG2 0.04 0.08 0.08 -0.04 2.03 2.18 1dfqA1 PRO 1098 HG3 0.12 0.07 0.05 -0.04 2.03 2.23 1dfqA1 PRO 1098 HD2 -0.04 0.10 0.19 -0.04 3.68 3.89 1dfqA1 PRO 1098 HD3 -0.04 0.20 0.21 -0.04 3.65 3.98 1dfqA1 LYS 1099 H -0.07 0.10 -0.27 -0.55 8.42 7.62 1dfqA1 LYS 1099 HA -0.05 0.12 0.36 -0.75 4.32 4.00 1dfqA1 LYS 1099 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.82 1dfqA1 LYS 1099 HB3 -0.05 0.02 -0.05 -0.04 1.79 1.67 1dfqA1 LYS 1099 HG2 -0.03 0.04 0.03 -0.04 1.46 1.45 1dfqA1 LYS 1099 HG3 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1dfqA1 LYS 1099 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1dfqA1 LYS 1099 HD3 -0.03 0.02 0.00 -0.04 1.68 1.63 1dfqA1 LYS 1099 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1dfqA1 LYS 1099 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1dfqA1 GLU 1100 H -0.11 0.10 -0.14 -0.55 8.60 7.90 1dfqA1 GLU 1100 HA -0.10 0.02 0.40 -0.75 4.29 3.85 1dfqA1 GLU 1100 HB2 -0.18 0.04 0.13 -0.04 2.09 2.04 1dfqA1 GLU 1100 HB3 -0.19 0.04 -0.01 -0.04 1.99 1.78 1dfqA1 GLU 1100 HG2 -0.10 0.02 0.02 -0.04 2.34 2.24 1dfqA1 GLU 1100 HG3 -0.09 -0.05 0.04 -0.04 2.34 2.19 1dfqA1 ILE 1101 H -0.21 0.46 -0.28 -0.55 8.25 7.68 1dfqA1 ILE 1101 HA -0.16 -0.00 0.22 -0.75 4.18 3.48 1dfqA1 ILE 1101 HB -0.36 0.13 0.02 -0.04 1.89 1.64 1dfqA1 ILE 1101 HG12 -0.41 -0.04 -0.16 -0.04 1.49 0.84 1dfqA1 ILE 1101 HG13 -0.40 0.09 -0.35 -0.04 1.21 0.51 1dfqA1 ILE 1101 HG23 -0.29 -0.01 -0.23 -0.04 0.93 0.36 1dfqA1 ILE 1101 HD13 -1.21 0.00 -0.25 -0.04 0.88 -0.62 1dfqA1 GLU 1102 H -0.09 0.57 -0.02 -0.55 8.60 8.52 1dfqA1 GLU 1102 HA 0.11 0.01 0.42 -0.75 4.29 4.07 1dfqA1 GLU 1102 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1dfqA1 GLU 1102 HB3 -0.02 0.09 0.13 -0.04 1.99 2.16 1dfqA1 GLU 1102 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1dfqA1 GLU 1102 HG3 0.04 -0.03 -0.21 -0.04 2.34 2.09 1dfqA1 LYS 1103 H -0.04 0.37 -0.31 -0.55 8.42 7.88 1dfqA1 LYS 1103 HA -0.04 0.03 0.42 -0.75 4.32 3.97 1dfqA1 LYS 1103 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.84 1dfqA1 LYS 1103 HB3 -0.06 0.04 0.16 -0.04 1.79 1.88 1dfqA1 LYS 1103 HG2 -0.07 0.01 -0.21 -0.04 1.46 1.15 1dfqA1 LYS 1103 HG3 -0.06 0.03 -0.01 -0.04 1.46 1.38 1dfqA1 LYS 1103 HD2 -0.04 -0.13 -0.02 -0.04 1.69 1.46 1dfqA1 LYS 1103 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 1dfqA1 LYS 1103 HE2 -0.05 0.07 -0.02 -0.04 2.99 2.95 1dfqA1 LYS 1103 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1dfqA1 LEU 1104 H -0.06 0.69 0.06 -0.55 8.37 8.51 1dfqA1 LEU 1104 HA -0.10 -0.04 0.31 -0.75 4.35 3.76 1dfqA1 LEU 1104 HB2 -0.03 0.06 0.12 -0.04 1.64 1.75 1dfqA1 LEU 1104 HB3 0.15 0.03 0.03 -0.04 1.64 1.81 1dfqA1 LEU 1104 HG 0.03 -0.05 -0.07 -0.04 1.64 1.51 1dfqA1 LEU 1104 HD13 0.56 -0.00 -0.12 -0.04 0.93 1.33 1dfqA1 LEU 1104 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 1dfqA1 TYR 1105 H 0.11 0.72 -0.15 -0.55 8.29 8.43 1dfqA1 TYR 1105 HA -0.67 -0.04 0.31 -0.75 4.56 3.40 1dfqA1 TYR 1105 HB2 0.06 -0.10 0.03 -0.04 3.06 3.01 1dfqA1 TYR 1105 HB3 -0.04 0.18 0.14 -0.04 2.98 3.21 1dfqA1 TYR 1105 HD2 -0.26 -0.01 -0.04 -0.04 7.15 6.80 1dfqA1 TYR 1105 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 1dfqA1 THR 1106 H -0.05 0.66 -0.04 -0.55 8.28 8.30 1dfqA1 THR 1106 HA -0.31 0.08 0.63 -0.75 4.39 4.04 1dfqA1 THR 1106 HB -0.12 -0.02 0.12 -0.04 4.32 4.26 1dfqA1 THR 1106 HG23 -0.09 0.06 0.01 -0.04 1.22 1.16 1dfqA1 SER 1107 H -0.18 0.58 -0.32 -0.55 8.46 7.99 1dfqA1 SER 1107 HA -0.12 0.01 0.32 -0.75 4.49 3.94 1dfqA1 SER 1107 HB2 -0.21 -0.10 0.05 -0.04 3.95 3.65 1dfqA1 SER 1107 HB3 -0.16 -0.06 0.02 -0.04 3.93 3.68 1dfqA1 TYR 1108 H -0.09 0.32 -0.27 -0.55 8.29 7.71 1dfqA1 TYR 1108 HA 0.00 0.05 0.47 -0.75 4.56 4.33 1dfqA1 TYR 1108 HB2 0.38 0.11 0.00 -0.04 3.06 3.51 1dfqA1 TYR 1108 HB3 0.02 -0.08 0.07 -0.04 2.98 2.95 1dfqA1 TYR 1108 HD2 -0.10 0.04 0.00 -0.04 7.15 7.05 1dfqA1 TYR 1108 HE2 -0.04 -0.06 -0.08 -0.04 6.85 6.63 1dfqA1 LEU 1109 H 0.01 0.27 -0.48 -0.55 8.37 7.62 1dfqA1 LEU 1109 HA 0.01 0.11 0.60 -0.75 4.35 4.32 1dfqA1 LEU 1109 HB2 -0.07 0.02 0.21 -0.04 1.64 1.76 1dfqA1 LEU 1109 HB3 -0.00 0.11 0.09 -0.04 1.64 1.80 1dfqA1 LEU 1109 HG 0.15 -0.09 -0.05 -0.04 1.64 1.60 1dfqA1 LEU 1109 HD13 -0.40 -0.04 -0.01 -0.04 0.93 0.44 1dfqA1 LEU 1109 HD23 0.15 0.15 0.10 -0.04 0.89 1.25 1dfqA1 SER 1110 H 0.01 0.39 0.14 -0.55 8.46 8.45 1dfqA1 SER 1110 HA 0.00 -0.05 0.39 -0.75 4.49 4.08 1dfqA1 SER 1110 HB2 0.11 -0.15 0.11 -0.04 3.95 3.98 1dfqA1 SER 1110 HB3 0.06 0.08 0.12 -0.04 3.93 4.15 1dfqA1 ILE 1111 H -0.05 0.06 0.21 -0.55 8.25 7.92 1dfqA1 ILE 1111 HA -0.03 0.34 0.79 -0.75 4.18 4.53 1dfqA1 ILE 1111 HB -0.06 -0.03 -0.04 -0.04 1.89 1.71 1dfqA1 ILE 1111 HG12 -0.03 0.14 0.08 -0.04 1.49 1.64 1dfqA1 ILE 1111 HG13 -0.05 -0.10 0.14 -0.04 1.21 1.16 1dfqA1 ILE 1111 HG23 -0.03 0.02 0.03 -0.04 0.93 0.91 1dfqA1 ILE 1111 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 1dfqA1 THR 1112 H -0.24 0.03 -0.06 -0.55 8.28 7.46 1dfqA1 THR 1112 HA -0.24 0.15 0.66 -0.75 4.39 4.20 1dfqA1 THR 1112 HB -0.70 0.01 0.01 -0.04 4.32 3.61 1dfqA1 THR 1112 HG23 -0.20 -0.00 0.02 -0.04 1.22 1.00 1dfqA1 PHE 1113 H -0.23 0.15 -0.15 -0.55 8.34 7.56 1dfqA1 PHE 1113 HA 0.05 0.14 0.93 -0.75 4.62 4.98 1dfqA1 PHE 1113 HB2 -0.11 0.10 0.06 -0.04 3.15 3.15 1dfqA1 PHE 1113 HB3 -0.11 0.06 0.05 -0.04 3.06 3.02 1dfqA1 PHE 1113 HD2 -0.03 0.09 -0.03 -0.04 7.28 7.27 1dfqA1 PHE 1113 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 1dfqA1 PHE 1113 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 1dfqA1 LEU 1114 H 0.09 0.31 0.14 -0.55 8.37 8.37 1dfqA1 LEU 1114 HA 0.01 0.20 0.57 -0.75 4.35 4.38 1dfqA1 LEU 1114 HB2 -0.09 -0.07 -0.04 -0.04 1.64 1.39 1dfqA1 LEU 1114 HB3 -0.07 0.07 0.03 -0.04 1.64 1.64 1dfqA1 LEU 1114 HG -0.03 -0.06 -0.29 -0.04 1.64 1.22 1dfqA1 LEU 1114 HD13 -0.12 -0.02 -0.27 -0.04 0.93 0.48 1dfqA1 LEU 1114 HD23 -0.02 0.02 -0.29 -0.04 0.89 0.56 1dfqA1 ARG 1115 H 0.01 0.19 0.11 -0.55 8.46 8.23 1dfqA1 ARG 1115 HA -0.04 0.28 0.81 -0.75 4.34 4.64 1dfqA1 ARG 1115 HB2 -0.02 -0.01 0.02 -0.04 1.90 1.85 1dfqA1 ARG 1115 HB3 -0.18 -0.07 -0.09 -0.04 1.80 1.42 1dfqA1 ARG 1115 HG2 -0.07 0.06 -0.48 -0.04 1.67 1.14 1dfqA1 ARG 1115 HG3 0.00 -0.02 -0.22 -0.04 1.67 1.39 1dfqA1 ARG 1115 HD2 -0.22 -0.07 -0.03 -0.04 3.22 2.86 1dfqA1 ARG 1115 HD3 -0.26 0.21 -0.02 -0.04 3.22 3.11 1dfqA1 ASP 1116 H 0.01 0.47 0.11 -0.55 8.40 8.44 1dfqA1 ASP 1116 HA -0.00 0.12 0.78 -0.75 4.63 4.78 1dfqA1 ASP 1116 HB2 0.20 0.02 0.30 -0.04 2.71 3.18 1dfqA1 ASP 1116 HB3 0.19 0.02 0.08 -0.04 2.70 2.95 1dfqA1 PHE 1117 H 0.10 0.59 0.36 -0.55 8.34 8.84 1dfqA1 PHE 1117 HA -0.05 0.16 0.39 -0.75 4.62 4.37 1dfqA1 PHE 1117 HB2 -0.28 -0.05 -0.07 -0.04 3.15 2.71 1dfqA1 PHE 1117 HB3 -0.84 -0.03 0.13 -0.04 3.06 2.28 1dfqA1 PHE 1117 HD2 -1.72 -0.01 -0.06 -0.04 7.28 5.45 1dfqA1 PHE 1117 HE2 -1.52 -0.01 -0.02 -0.04 7.38 5.79 1dfqA1 PHE 1117 HZ -1.92 0.10 0.05 -0.04 7.32 5.52 1dfqA1 TRP 1118 H -0.02 0.00 -0.25 -0.55 7.97 7.16 1dfqA1 TRP 1118 HA -0.10 0.25 0.75 -0.75 4.62 4.77 1dfqA1 TRP 1118 HB2 0.11 -0.11 0.04 -0.04 3.23 3.23 1dfqA1 TRP 1118 HB3 0.05 0.27 0.24 -0.04 3.23 3.74 1dfqA1 TRP 1118 HD1 0.17 -0.04 0.00 -0.04 7.22 7.32 1dfqA1 TRP 1118 HE1 0.22 0.39 -0.01 -0.04 10.20 10.75 1dfqA1 TRP 1118 HE3 -0.02 0.08 -0.27 -0.04 7.59 7.34 1dfqA1 TRP 1118 HZ2 0.09 -0.01 -0.07 -0.04 7.44 7.41 1dfqA1 TRP 1118 HZ3 0.15 0.19 -0.08 -0.04 7.13 7.34 1dfqA1 TRP 1118 HH2 -0.63 -0.06 -0.10 -0.04 7.19 6.36 1dfqA1 GLY 1119 H -0.12 0.43 -0.23 -0.55 8.43 7.96 1dfqA1 GLY 1119 HA2 -1.26 0.10 0.32 -0.51 4.01 2.66 1dfqA1 GLY 1119 HA3 -0.31 0.09 0.83 -0.51 4.01 4.11 1dfqA1 ASN 1120 H 0.17 -0.09 -0.14 -0.55 8.53 7.92 1dfqA1 ASN 1120 HA -0.04 0.30 0.59 -0.75 4.76 4.85 1dfqA1 ASN 1120 HB2 0.24 -0.13 -0.00 -0.04 2.88 2.95 1dfqA1 ASN 1120 HB3 0.14 0.06 -0.01 -0.04 2.79 2.93 1dfqA1 ASN 1120 HD21 0.28 0.02 -0.13 -0.04 7.03 7.17 1dfqA1 ASN 1120 HD22 0.29 -0.05 -0.07 -0.04 7.74 7.86 1dfqA1 PRO 1121 HA -0.02 0.30 0.57 -0.51 4.44 4.77 1dfqA1 PRO 1121 HB2 -0.01 -0.08 0.07 -0.04 2.28 2.23 1dfqA1 PRO 1121 HB3 -0.12 0.03 0.12 -0.04 2.02 2.01 1dfqA1 PRO 1121 HG2 -0.18 -0.09 0.10 -0.04 2.03 1.83 1dfqA1 PRO 1121 HG3 -0.23 0.18 0.09 -0.04 2.03 2.03 1dfqA1 PRO 1121 HD2 -0.01 0.00 0.15 -0.04 3.68 3.77 1dfqA1 PRO 1121 HD3 -0.11 0.28 0.20 -0.04 3.65 3.98 1dfqA1 LEU 1122 H 0.01 0.82 0.07 -0.55 8.37 8.72 1dfqA1 LEU 1122 HA -0.03 0.05 0.40 -0.75 4.35 4.01 1dfqA1 LEU 1122 HB2 -0.11 -0.01 -0.32 -0.04 1.64 1.16 1dfqA1 LEU 1122 HB3 -0.18 -0.14 -0.19 -0.04 1.64 1.09 1dfqA1 LEU 1122 HG -0.33 0.23 -0.26 -0.04 1.64 1.23 1dfqA1 LEU 1122 HD13 -0.60 -0.03 -0.16 -0.04 0.93 0.11 1dfqA1 LEU 1122 HD23 -0.82 -0.01 -0.05 -0.04 0.89 -0.03 1dfqA1 ARG 1123 H 0.21 0.15 0.11 -0.55 8.46 8.38 1dfqA1 ARG 1123 HA 0.07 0.27 1.00 -0.75 4.34 4.93 1dfqA1 ARG 1123 HB2 0.24 -0.08 0.04 -0.04 1.90 2.05 1dfqA1 ARG 1123 HB3 0.12 0.16 -0.09 -0.04 1.80 1.95 1dfqA1 ARG 1123 HG2 0.16 0.11 -0.18 -0.04 1.67 1.72 1dfqA1 ARG 1123 HG3 0.11 -0.04 -0.10 -0.04 1.67 1.59 1dfqA1 ARG 1123 HD2 0.14 -0.08 -0.22 -0.04 3.22 3.02 1dfqA1 ARG 1123 HD3 0.16 0.10 -0.52 -0.04 3.22 2.91 1dfqA1 TYR 1124 H 0.17 0.76 0.30 -0.55 8.29 8.97 1dfqA1 TYR 1124 HA 0.08 0.16 0.74 -0.75 4.56 4.79 1dfqA1 TYR 1124 HB2 0.02 0.03 0.11 -0.04 3.06 3.17 1dfqA1 TYR 1124 HB3 0.04 -0.09 0.20 -0.04 2.98 3.08 1dfqA1 TYR 1124 HD2 0.02 0.12 -0.28 -0.04 7.15 6.97 1dfqA1 TYR 1124 HE2 -0.01 0.11 -0.26 -0.04 6.85 6.65 1dfqA1 ASP 1125 H 0.23 0.42 0.20 -0.55 8.40 8.69 1dfqA1 ASP 1125 HA 0.09 -0.04 0.21 -0.75 4.63 4.14 1dfqA1 ASP 1125 HB2 0.06 0.09 0.01 -0.04 2.71 2.83 1dfqA1 ASP 1125 HB3 0.03 -0.03 0.16 -0.04 2.70 2.81 1dfqA1 THR 1126 H 0.07 0.23 -0.39 -0.55 8.28 7.65 1dfqA1 THR 1126 HA -0.06 0.16 0.92 -0.75 4.39 4.65 1dfqA1 THR 1126 HB -0.14 -0.04 0.08 -0.04 4.32 4.18 1dfqA1 THR 1126 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 1dfqA1 GLU 1127 H -0.16 0.11 0.17 -0.55 8.60 8.17 1dfqA1 GLU 1127 HA -0.04 0.26 0.50 -0.75 4.29 4.25 1dfqA1 GLU 1127 HB2 -0.13 -0.03 0.14 -0.04 2.09 2.02 1dfqA1 GLU 1127 HB3 -0.18 -0.01 0.02 -0.04 1.99 1.79 1dfqA1 GLU 1127 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.17 1dfqA1 GLU 1127 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 1dfqA1 TYR 1128 H 0.07 0.35 0.40 -0.55 8.29 8.55 1dfqA1 TYR 1128 HA 0.09 0.17 0.44 -0.75 4.56 4.50 1dfqA1 TYR 1128 HB2 0.32 -0.02 -0.06 -0.04 3.06 3.27 1dfqA1 TYR 1128 HB3 0.27 -0.07 -0.16 -0.04 2.98 2.98 1dfqA1 TYR 1128 HD2 0.18 -0.05 -0.31 -0.04 7.15 6.94 1dfqA1 TYR 1128 HE2 0.06 0.10 -0.01 -0.04 6.85 6.96 1dfqA1 TYR 1129 H 0.34 0.67 0.33 -0.55 8.29 9.08 1dfqA1 TYR 1129 HA 0.19 0.33 0.85 -0.75 4.56 5.19 1dfqA1 TYR 1129 HB2 0.10 -0.04 0.19 -0.04 3.06 3.27 1dfqA1 TYR 1129 HB3 0.08 0.11 0.04 -0.04 2.98 3.18 1dfqA1 TYR 1129 HD2 0.19 0.14 -0.25 -0.04 7.15 7.19 1dfqA1 TYR 1129 HE2 0.08 0.01 -0.18 -0.04 6.85 6.71 1dfqA1 LEU 1130 H 0.25 0.23 0.20 -0.55 8.37 8.51 1dfqA1 LEU 1130 HA -0.15 0.29 1.10 -0.75 4.35 4.84 1dfqA1 LEU 1130 HB2 -0.16 -0.08 0.05 -0.04 1.64 1.41 1dfqA1 LEU 1130 HB3 -0.23 0.01 -0.08 -0.04 1.64 1.30 1dfqA1 LEU 1130 HG -1.27 -0.01 -0.06 -0.04 1.64 0.27 1dfqA1 LEU 1130 HD13 -1.47 -0.01 -0.13 -0.04 0.93 -0.72 1dfqA1 LEU 1130 HD23 -0.82 -0.01 -0.24 -0.04 0.89 -0.22 1dfqA1 ILE 1131 H 0.16 0.68 0.35 -0.55 8.25 8.89 1dfqA1 ILE 1131 HA 0.17 0.29 0.76 -0.75 4.18 4.64 1dfqA1 ILE 1131 HB 0.16 -0.09 0.06 -0.04 1.89 1.98 1dfqA1 ILE 1131 HG12 -0.01 0.12 -0.03 -0.04 1.49 1.53 1dfqA1 ILE 1131 HG13 -0.01 -0.10 -0.37 -0.04 1.21 0.69 1dfqA1 ILE 1131 HG23 0.02 0.15 -0.09 -0.04 0.93 0.96 1dfqA1 ILE 1131 HD13 -0.21 -0.00 -0.07 -0.04 0.88 0.56 1dfqA1 PRO 1132 HA -0.77 0.22 0.59 -0.51 4.44 3.97 1dfqA1 PRO 1132 HB2 -0.45 -0.14 -0.14 -0.04 2.28 1.51 1dfqA1 PRO 1132 HB3 -1.00 0.06 -0.00 -0.04 2.02 1.04 1dfqA1 PRO 1132 HG2 -0.14 0.03 -0.01 -0.04 2.03 1.87 1dfqA1 PRO 1132 HG3 -0.14 0.01 -0.02 -0.04 2.03 1.84 1dfqA1 PRO 1132 HD2 0.02 0.51 0.20 -0.04 3.68 4.37 1dfqA1 PRO 1132 HD3 0.14 0.08 -0.02 -0.04 3.65 3.80 1dfqA1 VAL 1133 H -0.50 0.63 0.21 -0.55 8.24 8.03 1dfqA1 VAL 1133 HA -0.23 0.08 0.14 -0.75 4.13 3.37 1dfqA1 VAL 1133 HB -0.33 -0.04 0.11 -0.04 2.12 1.81 1dfqA1 VAL 1133 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 1dfqA1 VAL 1133 HG23 -0.88 0.03 -0.23 -0.04 0.95 -0.18 1dfqA1 ALA 1134 H -0.26 0.16 -0.19 -0.55 8.40 7.56 1dfqA1 ALA 1134 HA -0.08 0.03 0.38 -0.75 4.34 3.93 1dfqA1 ALA 1134 HB3 -0.15 0.01 -0.23 -0.04 1.41 0.99 1dfqA1 SER 1135 H -0.13 0.72 -0.56 -0.55 8.46 7.94 1dfqA1 SER 1135 HA -0.04 0.09 0.50 -0.75 4.49 4.28 1dfqA1 SER 1135 HB2 -0.12 0.03 0.03 -0.04 3.95 3.85 1dfqA1 SER 1135 HB3 -0.05 -0.05 0.13 -0.04 3.93 3.92 1dfqA1 SER 1136 H -0.00 0.23 -0.07 -0.55 8.46 8.07 1dfqA1 SER 1136 HA -0.06 0.16 0.26 -0.75 4.49 4.10 1dfqA1 SER 1136 HB2 0.18 0.01 0.06 -0.04 3.95 4.16 1dfqA1 SER 1136 HB3 0.21 0.18 0.09 -0.04 3.93 4.37 1dfqA1 SER 1137 H -0.08 0.08 -0.61 -0.55 8.46 7.30 1dfqA1 SER 1137 HA -0.15 0.08 0.52 -0.75 4.49 4.18 1dfqA1 SER 1137 HB2 -0.04 -0.03 0.18 -0.04 3.95 4.02 1dfqA1 SER 1137 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.81 1dfqA1 LYS 1138 H -0.07 0.48 -0.10 -0.55 8.42 8.18 1dfqA1 LYS 1138 HA -0.02 0.26 1.35 -0.75 4.32 5.16 1dfqA1 LYS 1138 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1dfqA1 LYS 1138 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 1dfqA1 LYS 1138 HG2 -0.02 -0.13 -0.27 -0.04 1.46 1.00 1dfqA1 LYS 1138 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.31 1dfqA1 LYS 1138 HD2 0.03 -0.07 -0.17 -0.04 1.69 1.44 1dfqA1 LYS 1138 HD3 0.01 0.11 -0.41 -0.04 1.68 1.35 1dfqA1 LYS 1138 HE2 0.00 0.01 -0.17 -0.04 2.99 2.79 1dfqA1 LYS 1138 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.79 1dfqA1 ASP 1139 H -0.00 0.63 0.32 -0.55 8.40 8.80 1dfqA1 ASP 1139 HA 0.05 0.23 0.77 -0.75 4.63 4.92 1dfqA1 ASP 1139 HB2 -0.00 -0.04 -0.09 -0.04 2.71 2.54 1dfqA1 ASP 1139 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 1dfqA1 VAL 1140 H 0.13 0.19 0.27 -0.55 8.24 8.28 1dfqA1 VAL 1140 HA 0.07 0.17 0.69 -0.75 4.13 4.31 1dfqA1 VAL 1140 HB 0.22 -0.09 0.07 -0.04 2.12 2.27 1dfqA1 VAL 1140 HG13 0.13 0.02 -0.04 -0.04 0.97 1.05 1dfqA1 VAL 1140 HG23 0.16 0.06 -0.07 -0.04 0.95 1.06 1dfqA1 GLN 1141 H -0.19 0.39 0.35 -0.55 8.47 8.48 1dfqA1 GLN 1141 HA -0.10 0.08 0.67 -0.75 4.36 4.25 1dfqA1 GLN 1141 HB2 -0.18 0.03 -0.05 -0.04 2.15 1.91 1dfqA1 GLN 1141 HB3 -0.66 0.12 -0.04 -0.04 2.02 1.39 1dfqA1 GLN 1141 HG2 -0.14 0.02 -0.04 -0.04 2.40 2.20 1dfqA1 GLN 1141 HG3 -0.18 0.05 -0.04 -0.04 2.39 2.18 1dfqA1 GLN 1141 HE21 0.04 -0.01 0.02 -0.04 6.97 6.97 1dfqA1 GLN 1141 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1dfqA1 LEU 1142 H -0.11 0.22 0.09 -0.55 8.37 8.02 1dfqA1 LEU 1142 HA -0.07 0.22 1.15 -0.75 4.35 4.89 1dfqA1 LEU 1142 HB2 -0.25 -0.02 -0.12 -0.04 1.64 1.21 1dfqA1 LEU 1142 HB3 -0.34 -0.02 0.01 -0.04 1.64 1.24 1dfqA1 LEU 1142 HG -0.28 -0.07 -0.59 -0.04 1.64 0.66 1dfqA1 LEU 1142 HD13 -0.14 0.13 -0.18 -0.04 0.93 0.70 1dfqA1 LEU 1142 HD23 -0.65 -0.01 -0.27 -0.04 0.89 -0.08 1dfqA1 LYS 1143 H -0.14 0.85 0.27 -0.55 8.42 8.85 1dfqA1 LYS 1143 HA -0.07 0.01 0.41 -0.75 4.32 3.91 1dfqA1 LYS 1143 HB2 -1.09 0.04 0.11 -0.04 1.87 0.88 1dfqA1 LYS 1143 HB3 -0.40 -0.10 0.16 -0.04 1.79 1.40 1dfqA1 LYS 1143 HG2 -0.61 -0.06 0.02 -0.04 1.46 0.77 1dfqA1 LYS 1143 HG3 -0.19 -0.00 -0.11 -0.04 1.46 1.11 1dfqA1 LYS 1143 HD2 -0.14 0.04 0.07 -0.04 1.69 1.62 1dfqA1 LYS 1143 HD3 -0.28 0.00 0.00 -0.04 1.68 1.36 1dfqA1 LYS 1143 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1dfqA1 LYS 1143 HE3 -0.02 0.00 0.01 -0.04 2.99 2.93 1dfqA1 ASN 1144 H -0.17 0.32 -0.10 -0.55 8.53 8.04 1dfqA1 ASN 1144 HA -0.10 0.09 0.37 -0.75 4.76 4.36 1dfqA1 ASN 1144 HB2 -0.06 -0.13 -0.19 -0.04 2.88 2.47 1dfqA1 ASN 1144 HB3 -0.04 0.11 0.04 -0.04 2.79 2.85 1dfqA1 ASN 1144 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 1dfqA1 ASN 1144 HD22 -0.02 -0.09 -0.08 -0.04 7.74 7.51 1dfqA1 ILE 1145 H -0.08 0.10 0.12 -0.55 8.25 7.84 1dfqA1 ILE 1145 HA -0.23 0.08 0.31 -0.75 4.18 3.58 1dfqA1 ILE 1145 HB -0.04 -0.01 0.03 -0.04 1.89 1.83 1dfqA1 ILE 1145 HG12 -0.03 -0.07 0.09 -0.04 1.49 1.43 1dfqA1 ILE 1145 HG13 -0.00 0.03 0.03 -0.04 1.21 1.23 1dfqA1 ILE 1145 HG23 -0.15 0.02 0.00 -0.04 0.93 0.76 1dfqA1 ILE 1145 HD13 -0.47 0.01 -0.04 -0.04 0.88 0.34 1dfqA1 THR 1146 H -0.02 1.00 0.38 -0.55 8.28 9.09 1dfqA1 THR 1146 HA 0.09 -0.06 0.04 -0.75 4.39 3.71 1dfqA1 THR 1146 HB 0.05 -0.14 0.07 -0.04 4.32 4.26 1dfqA1 THR 1146 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.94 1dfqA1 ASP 1147 H -0.00 0.32 -0.64 -0.55 8.40 7.52 1dfqA1 ASP 1147 HA 0.12 0.11 0.57 -0.75 4.63 4.67 1dfqA1 ASP 1147 HB2 -0.04 0.06 -0.01 -0.04 2.71 2.68 1dfqA1 ASP 1147 HB3 -0.16 -0.10 0.15 -0.04 2.70 2.56 1dfqA1 TYR 1148 H -0.03 0.03 0.18 -0.55 8.29 7.92 1dfqA1 TYR 1148 HA 0.06 0.37 0.75 -0.75 4.56 4.98 1dfqA1 TYR 1148 HB2 0.08 0.02 0.24 -0.04 3.06 3.37 1dfqA1 TYR 1148 HB3 0.04 0.04 0.09 -0.04 2.98 3.11 1dfqA1 TYR 1148 HD2 0.07 0.07 -0.06 -0.04 7.15 7.19 1dfqA1 TYR 1148 HE2 -0.08 0.01 -0.09 -0.04 6.85 6.65 1dfqA1 MET 1149 H 0.32 0.27 0.30 -0.55 8.47 8.81 1dfqA1 MET 1149 HA 0.14 0.19 1.14 -0.75 4.52 5.24 1dfqA1 MET 1149 HB2 0.17 -0.06 0.13 -0.04 2.15 2.35 1dfqA1 MET 1149 HB3 0.12 0.06 0.17 -0.04 2.03 2.34 1dfqA1 MET 1149 HG2 0.01 0.01 -0.09 -0.04 2.63 2.52 1dfqA1 MET 1149 HG3 0.09 0.01 -0.21 -0.04 2.56 2.40 1dfqA1 MET 1149 HE3 0.16 0.00 -0.13 -0.04 2.10 2.09 1dfqA1 TYR 1150 H 0.00 0.47 0.36 -0.55 8.29 8.57 1dfqA1 TYR 1150 HA 0.18 0.19 0.94 -0.75 4.56 5.12 1dfqA1 TYR 1150 HB2 0.15 0.01 -0.01 -0.04 3.06 3.16 1dfqA1 TYR 1150 HB3 0.28 -0.02 -0.19 -0.04 2.98 3.00 1dfqA1 TYR 1150 HD2 0.03 0.02 -0.22 -0.04 7.15 6.94 1dfqA1 TYR 1150 HE2 -0.03 -0.00 -0.24 -0.04 6.85 6.54 1dfqA1 LEU 1151 H 0.22 0.41 0.31 -0.55 8.37 8.75 1dfqA1 LEU 1151 HA 0.03 0.30 0.58 -0.75 4.35 4.51 1dfqA1 LEU 1151 HB2 0.10 -0.12 0.15 -0.04 1.64 1.73 1dfqA1 LEU 1151 HB3 0.05 0.06 0.08 -0.04 1.64 1.79 1dfqA1 LEU 1151 HG 0.16 0.08 0.09 -0.04 1.64 1.92 1dfqA1 LEU 1151 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1dfqA1 LEU 1151 HD23 0.19 0.00 -0.19 -0.04 0.89 0.85 1dfqA1 THR 1152 H -0.01 0.68 0.39 -0.55 8.28 8.79 1dfqA1 THR 1152 HA 0.05 0.18 0.78 -0.75 4.39 4.65 1dfqA1 THR 1152 HB 0.03 -0.14 0.21 -0.04 4.32 4.37 1dfqA1 THR 1152 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.05 1dfqA1 ASN 1153 H 0.02 0.10 0.15 -0.55 8.53 8.26 1dfqA1 ASN 1153 HA -0.00 0.23 0.61 -0.75 4.76 4.84 1dfqA1 ASN 1153 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 1dfqA1 ASN 1153 HB3 0.01 0.07 -0.05 -0.04 2.79 2.78 1dfqA1 ASN 1153 HD21 0.02 -0.01 -0.01 -0.04 7.03 7.00 1dfqA1 ASN 1153 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1dfqA1 ALA 1154 H -0.02 0.58 0.37 -0.55 8.40 8.78 1dfqA1 ALA 1154 HA -0.01 0.11 0.65 -0.75 4.34 4.33 1dfqA1 ALA 1154 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1dfqA1 PRO 1155 HA 0.03 0.04 0.47 -0.51 4.44 4.47 1dfqA1 PRO 1155 HB2 0.05 0.03 0.07 -0.04 2.28 2.39 1dfqA1 PRO 1155 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 1dfqA1 PRO 1155 HG2 0.04 0.01 0.04 -0.04 2.03 2.09 1dfqA1 PRO 1155 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1dfqA1 PRO 1155 HD2 0.00 0.11 0.25 -0.04 3.68 3.99 1dfqA1 PRO 1155 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1dfqA1 SER 1156 H 0.04 0.14 0.22 -0.55 8.46 8.32 1dfqA1 SER 1156 HA 0.07 0.21 1.20 -0.75 4.49 5.21 1dfqA1 SER 1156 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1dfqA1 SER 1156 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1dfqA1 TYR 1157 H 0.03 0.37 0.28 -0.55 8.29 8.43 1dfqA1 TYR 1157 HA -0.09 0.15 0.94 -0.75 4.56 4.81 1dfqA1 TYR 1157 HB2 -0.16 -0.03 -0.05 -0.04 3.06 2.78 1dfqA1 TYR 1157 HB3 -0.82 0.08 0.08 -0.04 2.98 2.28 1dfqA1 TYR 1157 HD2 -0.42 0.04 -0.07 -0.04 7.15 6.66 1dfqA1 TYR 1157 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.74 1dfqA1 THR 1158 H -0.65 0.27 0.22 -0.55 8.28 7.57 1dfqA1 THR 1158 HA -0.38 0.29 1.23 -0.75 4.39 4.77 1dfqA1 THR 1158 HB -0.20 -0.05 -0.08 -0.04 4.32 3.95 1dfqA1 THR 1158 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.05 1dfqA1 ASN 1159 H -0.19 0.56 0.26 -0.55 8.53 8.62 1dfqA1 ASN 1159 HA -0.19 0.15 1.00 -0.75 4.76 4.97 1dfqA1 ASN 1159 HB2 -0.16 0.06 -0.19 -0.04 2.88 2.55 1dfqA1 ASN 1159 HB3 -0.00 0.02 0.16 -0.04 2.79 2.93 1dfqA1 ASN 1159 HD21 0.07 0.03 -0.01 -0.04 7.03 7.07 1dfqA1 ASN 1159 HD22 0.17 0.03 -0.02 -0.04 7.74 7.89 1dfqA1 GLY 1160 H -0.09 0.20 0.10 -0.55 8.43 8.09 1dfqA1 GLY 1160 HA2 -0.05 0.10 0.30 -0.51 4.01 3.86 1dfqA1 GLY 1160 HA3 -0.05 0.08 0.38 -0.51 4.01 3.91 1dfqA1 LYS 1161 H -0.02 0.06 0.02 -0.55 8.42 7.93 1dfqA1 LYS 1161 HA -0.00 0.08 0.36 -0.75 4.32 4.01 1dfqA1 LYS 1161 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1dfqA1 LYS 1161 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1dfqA1 LYS 1161 HG2 0.01 0.08 -0.08 -0.04 1.46 1.43 1dfqA1 LYS 1161 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1dfqA1 LYS 1161 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1dfqA1 LYS 1161 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1dfqA1 LYS 1161 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1dfqA1 LYS 1161 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1dfqA1 LEU 1162 H 0.01 -0.01 -0.31 -0.55 8.37 7.52 1dfqA1 LEU 1162 HA 0.03 0.24 1.01 -0.75 4.35 4.87 1dfqA1 LEU 1162 HB2 0.06 -0.03 -0.00 -0.04 1.64 1.63 1dfqA1 LEU 1162 HB3 0.05 0.03 0.11 -0.04 1.64 1.79 1dfqA1 LEU 1162 HG 0.03 -0.15 -0.14 -0.04 1.64 1.34 1dfqA1 LEU 1162 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.95 1dfqA1 LEU 1162 HD23 0.03 0.04 -0.09 -0.04 0.89 0.82 1dfqA1 ASN 1163 H 0.01 0.47 0.10 -0.55 8.53 8.57 1dfqA1 ASN 1163 HA 0.04 -0.08 0.37 -0.75 4.76 4.34 1dfqA1 ASN 1163 HB2 0.02 0.00 -0.14 -0.04 2.88 2.73 1dfqA1 ASN 1163 HB3 0.04 0.19 0.29 -0.04 2.79 3.26 1dfqA1 ASN 1163 HD21 0.06 -0.06 0.05 -0.04 7.03 7.03 1dfqA1 ASN 1163 HD22 0.04 0.07 0.08 -0.04 7.74 7.89 1dfqA1 ILE 1164 H 0.07 0.24 0.10 -0.55 8.25 8.11 1dfqA1 ILE 1164 HA 0.15 0.38 0.83 -0.75 4.18 4.79 1dfqA1 ILE 1164 HB 0.16 0.06 0.14 -0.04 1.89 2.21 1dfqA1 ILE 1164 HG12 0.11 -0.07 -0.07 -0.04 1.49 1.41 1dfqA1 ILE 1164 HG13 0.16 -0.12 -0.06 -0.04 1.21 1.14 1dfqA1 ILE 1164 HG23 0.08 0.06 -0.19 -0.04 0.93 0.83 1dfqA1 ILE 1164 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.96 1dfqA1 TYR 1165 H 0.05 0.76 0.39 -0.55 8.29 8.94 1dfqA1 TYR 1165 HA -0.20 0.15 0.57 -0.75 4.56 4.33 1dfqA1 TYR 1165 HB2 -0.08 0.06 0.26 -0.04 3.06 3.26 1dfqA1 TYR 1165 HB3 -0.09 -0.07 0.03 -0.04 2.98 2.81 1dfqA1 TYR 1165 HD2 0.03 0.00 -0.26 -0.04 7.15 6.88 1dfqA1 TYR 1165 HE2 0.05 0.02 -0.13 -0.04 6.85 6.75 1dfqA1 TYR 1166 H 0.01 0.62 0.35 -0.55 8.29 8.72 1dfqA1 TYR 1166 HA 0.06 -0.07 0.39 -0.75 4.56 4.18 1dfqA1 TYR 1166 HB2 0.47 0.18 0.12 -0.04 3.06 3.79 1dfqA1 TYR 1166 HB3 0.20 -0.14 0.41 -0.04 2.98 3.41 1dfqA1 TYR 1166 HD2 0.20 0.19 -0.37 -0.04 7.15 7.13 1dfqA1 TYR 1166 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.70 1dfqA1 ARG 1167 H 0.17 0.07 0.14 -0.55 8.46 8.29 1dfqA1 ARG 1167 HA 0.11 0.15 0.64 -0.75 4.34 4.48 1dfqA1 ARG 1167 HB2 -0.05 0.12 0.04 -0.04 1.90 1.97 1dfqA1 ARG 1167 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.81 1dfqA1 ARG 1167 HG2 -0.42 0.08 0.01 -0.04 1.67 1.30 1dfqA1 ARG 1167 HG3 -0.16 -0.21 0.13 -0.04 1.67 1.38 1dfqA1 ARG 1167 HD2 -0.58 -0.05 -0.08 -0.04 3.22 2.46 1dfqA1 ARG 1167 HD3 -0.13 0.05 -0.45 -0.04 3.22 2.65 1dfqA1 ARG 1168 H 0.12 0.69 0.16 -0.55 8.46 8.88 1dfqA1 ARG 1168 HA 0.46 0.04 0.49 -0.75 4.34 4.58 1dfqA1 ARG 1168 HB2 0.09 -0.02 -0.03 -0.04 1.90 1.90 1dfqA1 ARG 1168 HB3 0.16 0.03 -0.04 -0.04 1.80 1.91 1dfqA1 ARG 1168 HG2 0.25 -0.07 -0.16 -0.04 1.67 1.65 1dfqA1 ARG 1168 HG3 0.17 0.06 -0.18 -0.04 1.67 1.69 1dfqA1 ARG 1168 HD2 0.12 0.06 -0.45 -0.04 3.22 2.91 1dfqA1 ARG 1168 HD3 0.09 -0.05 -0.25 -0.04 3.22 2.97 1dfqA1 LEU 1169 H 0.12 0.05 0.07 -0.55 8.37 8.07 1dfqA1 LEU 1169 HA -0.30 0.24 0.68 -0.75 4.35 4.22 1dfqA1 LEU 1169 HB2 -1.26 -0.02 -0.09 -0.04 1.64 0.24 1dfqA1 LEU 1169 HB3 -0.95 -0.08 0.05 -0.04 1.64 0.63 1dfqA1 LEU 1169 HG -0.67 -0.03 -0.05 -0.04 1.64 0.85 1dfqA1 LEU 1169 HD13 -1.48 0.02 -0.09 -0.04 0.93 -0.65 1dfqA1 LEU 1169 HD23 -0.42 0.03 -0.16 -0.04 0.89 0.30 1dfqA1 TYR 1170 H -0.50 0.17 0.08 -0.55 8.29 7.49 1dfqA1 TYR 1170 HA -1.53 0.05 0.23 -0.75 4.56 2.56 1dfqA1 TYR 1170 HB2 -0.12 0.08 0.15 -0.04 3.06 3.12 1dfqA1 TYR 1170 HB3 -0.28 -0.02 0.15 -0.04 2.98 2.78 1dfqA1 TYR 1170 HD2 0.05 0.04 -0.09 -0.04 7.15 7.11 1dfqA1 TYR 1170 HE2 0.27 0.13 -0.16 -0.04 6.85 7.05 1dfqA1 ASN 1171 H -0.19 0.13 -0.31 -0.55 8.53 7.62 1dfqA1 ASN 1171 HA -0.03 0.25 1.09 -0.75 4.76 5.31 1dfqA1 ASN 1171 HB2 -0.01 0.01 0.01 -0.04 2.88 2.84 1dfqA1 ASN 1171 HB3 0.02 -0.09 0.16 -0.04 2.79 2.84 1dfqA1 ASN 1171 HD21 0.02 -0.01 -0.16 -0.04 7.03 6.85 1dfqA1 ASN 1171 HD22 -0.03 0.03 -0.18 -0.04 7.74 7.51 1dfqA1 GLY 1172 H 0.08 0.10 0.16 -0.55 8.43 8.23 1dfqA1 GLY 1172 HA2 0.07 0.04 0.35 -0.51 4.01 3.96 1dfqA1 GLY 1172 HA3 0.13 0.15 0.79 -0.51 4.01 4.56 1dfqA1 LEU 1173 H 0.14 0.25 0.18 -0.55 8.37 8.40 1dfqA1 LEU 1173 HA 0.03 0.02 0.54 -0.75 4.35 4.19 1dfqA1 LEU 1173 HB2 0.12 -0.03 0.01 -0.04 1.64 1.69 1dfqA1 LEU 1173 HB3 -0.51 0.07 -0.17 -0.04 1.64 0.99 1dfqA1 LEU 1173 HG -0.03 0.01 -0.26 -0.04 1.64 1.31 1dfqA1 LEU 1173 HD13 -0.12 -0.00 -0.30 -0.04 0.93 0.46 1dfqA1 LEU 1173 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.63 1dfqA1 LYS 1174 H -0.09 0.08 0.15 -0.55 8.42 8.01 1dfqA1 LYS 1174 HA -0.31 0.23 0.63 -0.75 4.32 4.11 1dfqA1 LYS 1174 HB2 -0.08 -0.07 0.16 -0.04 1.87 1.84 1dfqA1 LYS 1174 HB3 -0.15 0.00 0.01 -0.04 1.79 1.61 1dfqA1 LYS 1174 HG2 -0.49 0.04 -0.09 -0.04 1.46 0.89 1dfqA1 LYS 1174 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 1dfqA1 LYS 1174 HD2 -0.03 0.05 0.08 -0.04 1.69 1.75 1dfqA1 LYS 1174 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 1dfqA1 LYS 1174 HE2 0.09 -0.00 0.02 -0.04 2.99 3.05 1dfqA1 LYS 1174 HE3 0.13 0.05 0.03 -0.04 2.99 3.16 1dfqA1 PHE 1175 H 0.14 0.46 0.45 -0.55 8.34 8.83 1dfqA1 PHE 1175 HA 0.07 0.30 1.22 -0.75 4.62 5.45 1dfqA1 PHE 1175 HB2 0.08 0.01 0.04 -0.04 3.15 3.23 1dfqA1 PHE 1175 HB3 0.11 -0.01 0.06 -0.04 3.06 3.18 1dfqA1 PHE 1175 HD2 -0.02 0.06 -0.18 -0.04 7.28 7.10 1dfqA1 PHE 1175 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.10 1dfqA1 PHE 1175 HZ -0.11 -0.03 -0.13 -0.04 7.32 7.01 1dfqA1 ILE 1176 H 0.30 0.53 0.31 -0.55 8.25 8.85 1dfqA1 ILE 1176 HA 0.22 0.41 0.72 -0.75 4.18 4.77 1dfqA1 ILE 1176 HB 0.15 -0.08 -0.08 -0.04 1.89 1.85 1dfqA1 ILE 1176 HG12 0.04 0.05 -0.48 -0.04 1.49 1.06 1dfqA1 ILE 1176 HG13 0.06 -0.04 -0.55 -0.04 1.21 0.64 1dfqA1 ILE 1176 HG23 0.09 -0.02 -0.35 -0.04 0.93 0.61 1dfqA1 ILE 1176 HD13 0.00 -0.00 -0.22 -0.04 0.88 0.62 1dfqA1 ILE 1177 H 0.21 0.29 0.13 -0.55 8.25 8.34 1dfqA1 ILE 1177 HA 0.23 0.23 1.02 -0.75 4.18 4.90 1dfqA1 ILE 1177 HB -0.06 0.01 0.11 -0.04 1.89 1.91 1dfqA1 ILE 1177 HG12 0.13 -0.06 -0.20 -0.04 1.49 1.32 1dfqA1 ILE 1177 HG13 0.08 0.10 0.01 -0.04 1.21 1.36 1dfqA1 ILE 1177 HG23 0.03 0.02 -0.24 -0.04 0.93 0.70 1dfqA1 ILE 1177 HD13 -0.49 -0.00 -0.14 -0.04 0.88 0.21 1dfqA1 LYS 1178 H 0.34 0.53 0.32 -0.55 8.42 9.05 1dfqA1 LYS 1178 HA 0.27 0.07 0.79 -0.75 4.32 4.70 1dfqA1 LYS 1178 HB2 0.43 0.03 0.06 -0.04 1.87 2.35 1dfqA1 LYS 1178 HB3 0.20 0.13 0.01 -0.04 1.79 2.09 1dfqA1 LYS 1178 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1dfqA1 LYS 1178 HG3 0.09 -0.04 -0.16 -0.04 1.46 1.31 1dfqA1 LYS 1178 HD2 -0.12 -0.02 -0.19 -0.04 1.69 1.31 1dfqA1 LYS 1178 HD3 -0.53 0.01 -0.11 -0.04 1.68 1.01 1dfqA1 LYS 1178 HE2 -0.13 0.01 -0.09 -0.04 2.99 2.74 1dfqA1 LYS 1178 HE3 -0.39 -0.01 -0.12 -0.04 2.99 2.42 1dfqA1 ARG 1179 H -0.00 0.14 0.20 -0.55 8.46 8.24 1dfqA1 ARG 1179 HA 0.07 0.16 0.82 -0.75 4.34 4.64 1dfqA1 ARG 1179 HB2 -0.12 0.03 0.06 -0.04 1.90 1.83 1dfqA1 ARG 1179 HB3 -0.14 0.02 0.08 -0.04 1.80 1.72 1dfqA1 ARG 1179 HG2 -0.71 0.01 0.01 -0.04 1.67 0.94 1dfqA1 ARG 1179 HG3 -0.88 -0.07 0.08 -0.04 1.67 0.76 1dfqA1 ARG 1179 HD2 -0.17 -0.04 0.09 -0.04 3.22 3.05 1dfqA1 ARG 1179 HD3 -0.21 0.02 0.09 -0.04 3.22 3.08 1dfqA1 TYR 1180 H 0.25 0.30 0.13 -0.55 8.29 8.42 1dfqA1 TYR 1180 HA 0.07 0.07 0.40 -0.75 4.56 4.34 1dfqA1 TYR 1180 HB2 0.14 -0.00 -0.29 -0.04 3.06 2.86 1dfqA1 TYR 1180 HB3 0.11 -0.04 -0.09 -0.04 2.98 2.91 1dfqA1 TYR 1180 HD2 0.03 0.02 -0.18 -0.04 7.15 6.97 1dfqA1 TYR 1180 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1dfqA1 THR 1181 H 0.14 0.02 0.09 -0.55 8.28 7.98 1dfqA1 THR 1181 HA -0.02 0.26 0.82 -0.75 4.39 4.69 1dfqA1 THR 1181 HB 0.01 -0.07 0.29 -0.04 4.32 4.51 1dfqA1 THR 1181 HG23 0.01 0.02 0.09 -0.04 1.22 1.29 1dfqA1 PRO 1182 HA -0.07 0.20 0.60 -0.51 4.44 4.66 1dfqA1 PRO 1182 HB2 -0.04 -0.01 -0.28 -0.04 2.28 1.91 1dfqA1 PRO 1182 HB3 -0.04 0.04 0.00 -0.04 2.02 1.98 1dfqA1 PRO 1182 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.91 1dfqA1 PRO 1182 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 1dfqA1 PRO 1182 HD2 -0.01 0.06 0.26 -0.04 3.68 3.96 1dfqA1 PRO 1182 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 1dfqA1 ASN 1183 H -0.02 0.03 -0.21 -0.55 8.53 7.79 1dfqA1 ASN 1183 HA -0.02 0.07 -0.05 -0.75 4.76 4.00 1dfqA1 ASN 1183 HB2 -0.00 -0.05 0.21 -0.04 2.88 2.99 1dfqA1 ASN 1183 HB3 0.01 0.03 0.26 -0.04 2.79 3.05 1dfqA1 ASN 1183 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1dfqA1 ASN 1183 HD22 0.00 -0.01 0.06 -0.04 7.74 7.76 1dfqA1 ASN 1184 H -0.05 0.40 0.41 -0.55 8.53 8.74 1dfqA1 ASN 1184 HA -0.00 0.09 0.03 -0.75 4.76 4.12 1dfqA1 ASN 1184 HB2 -0.03 -0.00 0.14 -0.04 2.88 2.94 1dfqA1 ASN 1184 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.75 1dfqA1 ASN 1184 HD21 0.03 -0.01 0.05 -0.04 7.03 7.07 1dfqA1 ASN 1184 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 1dfqA1 GLU 1185 H -0.06 0.22 0.24 -0.55 8.60 8.45 1dfqA1 GLU 1185 HA -0.03 0.07 -0.04 -0.75 4.29 3.53 1dfqA1 GLU 1185 HB2 -0.01 -0.03 -0.14 -0.04 2.09 1.88 1dfqA1 GLU 1185 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.06 1dfqA1 GLU 1185 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.31 1dfqA1 GLU 1185 HG3 -0.01 0.42 0.37 -0.04 2.34 3.08 1dfqA1 ILE 1186 H -0.02 0.14 0.06 -0.55 8.25 7.88 1dfqA1 ILE 1186 HA -0.08 0.23 1.06 -0.75 4.18 4.64 1dfqA1 ILE 1186 HB -0.03 -0.06 0.18 -0.04 1.89 1.94 1dfqA1 ILE 1186 HG12 -0.05 -0.05 0.05 -0.04 1.49 1.40 1dfqA1 ILE 1186 HG13 -0.08 0.10 0.13 -0.04 1.21 1.32 1dfqA1 ILE 1186 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1dfqA1 ILE 1186 HD13 -0.07 0.11 -0.01 -0.04 0.88 0.86 1dfqA1 ASP 1187 H -0.13 0.49 -0.15 -0.55 8.40 8.06 1dfqA1 ASP 1187 HA -0.20 0.06 0.62 -0.75 4.63 4.35 1dfqA1 ASP 1187 HB2 -0.26 -0.01 0.12 -0.04 2.71 2.52 1dfqA1 ASP 1187 HB3 -0.84 0.16 0.04 -0.04 2.70 2.03 1dfqA1 SER 1188 H 0.02 0.13 0.05 -0.55 8.46 8.12 1dfqA1 SER 1188 HA 0.09 0.15 0.73 -0.75 4.49 4.71 1dfqA1 SER 1188 HB2 0.12 0.04 0.07 -0.04 3.95 4.13 1dfqA1 SER 1188 HB3 0.07 0.01 0.02 -0.04 3.93 3.99 1dfqA1 PHE 1189 H -0.07 -0.06 -0.01 -0.55 8.34 7.64 1dfqA1 PHE 1189 HA 0.04 0.43 0.68 -0.75 4.62 5.01 1dfqA1 PHE 1189 HB2 0.05 0.14 0.06 -0.04 3.15 3.35 1dfqA1 PHE 1189 HB3 0.01 -0.04 0.03 -0.04 3.06 3.02 1dfqA1 PHE 1189 HD2 0.13 0.05 -0.11 -0.04 7.28 7.32 1dfqA1 PHE 1189 HE2 0.21 0.01 -0.02 -0.04 7.38 7.54 1dfqA1 PHE 1189 HZ 0.10 0.00 -0.01 -0.04 7.32 7.37 1dfqA1 VAL 1190 H -0.01 0.51 0.08 -0.55 8.24 8.27 1dfqA1 VAL 1190 HA -0.00 0.11 0.60 -0.75 4.13 4.09 1dfqA1 VAL 1190 HB -0.22 -0.05 -0.11 -0.04 2.12 1.70 1dfqA1 VAL 1190 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.70 1dfqA1 VAL 1190 HG23 -1.02 0.01 -0.30 -0.04 0.95 -0.40 1dfqA1 LYS 1191 H 0.09 0.13 0.17 -0.55 8.42 8.25 1dfqA1 LYS 1191 HA 0.11 0.21 1.09 -0.75 4.32 4.98 1dfqA1 LYS 1191 HB2 0.07 -0.11 0.08 -0.04 1.87 1.87 1dfqA1 LYS 1191 HB3 0.02 0.15 -0.05 -0.04 1.79 1.87 1dfqA1 LYS 1191 HG2 0.42 0.06 -0.11 -0.04 1.46 1.78 1dfqA1 LYS 1191 HG3 0.19 0.00 -0.15 -0.04 1.46 1.46 1dfqA1 LYS 1191 HD2 0.04 0.07 -0.03 -0.04 1.69 1.73 1dfqA1 LYS 1191 HD3 0.31 -0.04 -0.06 -0.04 1.68 1.84 1dfqA1 LYS 1191 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1dfqA1 LYS 1191 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.03 1dfqA1 SER 1192 H -0.06 0.48 0.12 -0.55 8.46 8.45 1dfqA1 SER 1192 HA -0.05 0.13 0.31 -0.75 4.49 4.12 1dfqA1 SER 1192 HB2 -0.05 -0.15 0.17 -0.04 3.95 3.88 1dfqA1 SER 1192 HB3 -0.05 0.03 0.04 -0.04 3.93 3.92 1dfqA1 GLY 1193 H -0.09 1.20 0.54 -0.55 8.43 9.53 1dfqA1 GLY 1193 HA2 -0.19 -0.09 0.34 -0.51 4.01 3.55 1dfqA1 GLY 1193 HA3 -0.10 0.10 0.71 -0.51 4.01 4.21 1dfqA1 ASP 1194 H -0.05 0.74 0.07 -0.55 8.40 8.62 1dfqA1 ASP 1194 HA 0.04 0.03 0.53 -0.75 4.63 4.47 1dfqA1 ASP 1194 HB2 0.09 -0.07 0.06 -0.04 2.71 2.76 1dfqA1 ASP 1194 HB3 0.19 0.05 0.07 -0.04 2.70 2.97 1dfqA1 PHE 1195 H 0.26 0.06 0.26 -0.55 8.34 8.36 1dfqA1 PHE 1195 HA 0.00 0.32 0.88 -0.75 4.62 5.07 1dfqA1 PHE 1195 HB2 0.01 -0.11 0.22 -0.04 3.15 3.23 1dfqA1 PHE 1195 HB3 -0.20 0.01 0.17 -0.04 3.06 3.00 1dfqA1 PHE 1195 HD2 -0.14 -0.01 -0.00 -0.04 7.28 7.08 1dfqA1 PHE 1195 HE2 -0.38 -0.03 -0.05 -0.04 7.38 6.89 1dfqA1 PHE 1195 HZ -0.13 -0.03 -0.03 -0.04 7.32 7.09 1dfqA1 ILE 1196 H 0.13 0.57 0.36 -0.55 8.25 8.77 1dfqA1 ILE 1196 HA 0.29 0.06 0.84 -0.75 4.18 4.62 1dfqA1 ILE 1196 HB 0.25 0.19 0.11 -0.04 1.89 2.40 1dfqA1 ILE 1196 HG12 0.09 -0.07 -0.27 -0.04 1.49 1.20 1dfqA1 ILE 1196 HG13 0.12 0.01 -0.67 -0.04 1.21 0.63 1dfqA1 ILE 1196 HG23 0.16 0.00 -0.41 -0.04 0.93 0.64 1dfqA1 ILE 1196 HD13 0.02 -0.02 -0.25 -0.04 0.88 0.59 1dfqA1 LYS 1197 H 0.26 0.52 0.26 -0.55 8.42 8.91 1dfqA1 LYS 1197 HA 0.13 0.28 0.95 -0.75 4.32 4.92 1dfqA1 LYS 1197 HB2 0.34 -0.08 0.00 -0.04 1.87 2.09 1dfqA1 LYS 1197 HB3 -0.06 0.03 0.02 -0.04 1.79 1.74 1dfqA1 LYS 1197 HG2 0.34 0.06 -0.10 -0.04 1.46 1.72 1dfqA1 LYS 1197 HG3 0.36 -0.02 -0.30 -0.04 1.46 1.46 1dfqA1 LYS 1197 HD2 0.29 -0.01 -0.10 -0.04 1.69 1.83 1dfqA1 LYS 1197 HD3 0.09 0.00 -0.06 -0.04 1.68 1.67 1dfqA1 LYS 1197 HE2 0.13 -0.02 -0.06 -0.04 2.99 3.00 1dfqA1 LYS 1197 HE3 -0.03 0.04 -0.06 -0.04 2.99 2.90 1dfqA1 LEU 1198 H -0.00 0.30 0.22 -0.55 8.37 8.33 1dfqA1 LEU 1198 HA 0.19 0.24 1.11 -0.75 4.35 5.13 1dfqA1 LEU 1198 HB2 0.06 -0.02 -0.01 -0.04 1.64 1.63 1dfqA1 LEU 1198 HB3 0.07 -0.01 0.05 -0.04 1.64 1.71 1dfqA1 LEU 1198 HG 0.40 0.07 -0.14 -0.04 1.64 1.93 1dfqA1 LEU 1198 HD13 0.19 0.02 -0.11 -0.04 0.93 0.99 1dfqA1 LEU 1198 HD23 -0.18 -0.01 -0.13 -0.04 0.89 0.53 1dfqA1 TYR 1199 H 0.35 0.52 0.36 -0.55 8.29 8.97 1dfqA1 TYR 1199 HA 0.12 0.21 0.96 -0.75 4.56 5.09 1dfqA1 TYR 1199 HB2 0.08 -0.00 -0.09 -0.04 3.06 3.02 1dfqA1 TYR 1199 HB3 0.06 -0.04 -0.12 -0.04 2.98 2.85 1dfqA1 TYR 1199 HD2 0.08 -0.01 -0.34 -0.04 7.15 6.83 1dfqA1 TYR 1199 HE2 0.06 0.00 -0.13 -0.04 6.85 6.74 1dfqA1 VAL 1200 H 0.16 0.58 0.31 -0.55 8.24 8.74 1dfqA1 VAL 1200 HA -0.32 0.34 0.97 -0.75 4.13 4.37 1dfqA1 VAL 1200 HB -0.04 0.01 0.12 -0.04 2.12 2.16 1dfqA1 VAL 1200 HG13 -0.20 -0.02 -0.20 -0.04 0.97 0.50 1dfqA1 VAL 1200 HG23 -0.58 0.01 -0.12 -0.04 0.95 0.22 1dfqA1 SER 1201 H -0.08 0.53 0.05 -0.55 8.46 8.41 1dfqA1 SER 1201 HA 0.08 0.33 0.59 -0.75 4.49 4.74 1dfqA1 SER 1201 HB2 0.01 -0.00 -0.21 -0.04 3.95 3.70 1dfqA1 SER 1201 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.90 1dfqA1 TYR 1202 H 0.27 0.31 -0.20 -0.55 8.29 8.11 1dfqA1 TYR 1202 HA -0.00 0.07 0.83 -0.75 4.56 4.70 1dfqA1 TYR 1202 HB2 -0.06 -0.04 -0.14 -0.04 3.06 2.78 1dfqA1 TYR 1202 HB3 -0.02 0.02 0.02 -0.04 2.98 2.96 1dfqA1 TYR 1202 HD2 -0.08 -0.00 -0.04 -0.04 7.15 6.98 1dfqA1 TYR 1202 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 1dfqA1 ASN 1203 H -0.05 0.23 0.12 -0.55 8.53 8.29 1dfqA1 ASN 1203 HA -0.10 0.04 0.35 -0.75 4.76 4.30 1dfqA1 ASN 1203 HB2 -0.35 -0.04 -0.15 -0.04 2.88 2.30 1dfqA1 ASN 1203 HB3 -0.11 0.35 0.29 -0.04 2.79 3.29 1dfqA1 ASN 1203 HD21 -0.02 -0.01 0.07 -0.04 7.03 7.02 1dfqA1 ASN 1203 HD22 -0.01 0.03 0.11 -0.04 7.74 7.82 1dfqA1 ASN 1204 H -0.01 0.11 -0.08 -0.55 8.53 8.00 1dfqA1 ASN 1204 HA -0.01 -0.00 0.28 -0.75 4.76 4.28 1dfqA1 ASN 1204 HB2 -0.02 -0.10 -0.71 -0.04 2.88 2.02 1dfqA1 ASN 1204 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.79 1dfqA1 ASN 1204 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1dfqA1 ASN 1204 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 1dfqA1 ASN 1205 H 0.05 0.28 -0.92 -0.55 8.53 7.39 1dfqA1 ASN 1205 HA -0.04 0.08 0.46 -0.75 4.76 4.52 1dfqA1 ASN 1205 HB2 0.21 0.05 -0.09 -0.04 2.88 3.01 1dfqA1 ASN 1205 HB3 -0.20 -0.04 0.06 -0.04 2.79 2.57 1dfqA1 ASN 1205 HD21 0.10 -0.04 0.02 -0.04 7.03 7.07 1dfqA1 ASN 1205 HD22 0.24 -0.02 -0.00 -0.04 7.74 7.91 1dfqA1 GLU 1206 H -0.19 0.22 0.11 -0.55 8.60 8.20 1dfqA1 GLU 1206 HA 0.03 0.27 0.91 -0.75 4.29 4.75 1dfqA1 GLU 1206 HB2 -0.13 -0.02 0.07 -0.04 2.09 1.97 1dfqA1 GLU 1206 HB3 -0.09 -0.04 -0.08 -0.04 1.99 1.74 1dfqA1 GLU 1206 HG2 -0.03 0.04 -0.13 -0.04 2.34 2.18 1dfqA1 GLU 1206 HG3 -0.07 0.04 -0.33 -0.04 2.34 1.94 1dfqA1 HIS 1207 H 0.24 0.57 0.23 -0.55 8.41 8.91 1dfqA1 HIS 1207 HA 0.14 0.17 0.86 -0.75 4.63 5.04 1dfqA1 HIS 1207 HB2 0.04 -0.02 0.10 -0.04 3.26 3.34 1dfqA1 HIS 1207 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.14 1dfqA1 HIS 1207 HD2 0.10 0.02 -0.23 -0.04 6.97 6.81 1dfqA1 HIS 1207 HE1 0.07 0.01 -0.03 -0.04 7.75 7.76 1dfqA1 ILE 1208 H 0.14 0.16 0.13 -0.55 8.25 8.13 1dfqA1 ILE 1208 HA -0.31 0.13 0.50 -0.75 4.18 3.74 1dfqA1 ILE 1208 HB -0.15 -0.03 0.07 -0.04 1.89 1.74 1dfqA1 ILE 1208 HG12 -0.26 0.18 0.16 -0.04 1.49 1.53 1dfqA1 ILE 1208 HG13 -1.23 0.01 -0.02 -0.04 1.21 -0.07 1dfqA1 ILE 1208 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 1dfqA1 ILE 1208 HD13 -0.19 -0.02 -0.02 -0.04 0.88 0.61 1dfqA1 VAL 1209 H -0.11 0.61 0.43 -0.55 8.24 8.62 1dfqA1 VAL 1209 HA 0.06 0.27 1.02 -0.75 4.13 4.72 1dfqA1 VAL 1209 HB 0.05 -0.02 0.18 -0.04 2.12 2.28 1dfqA1 VAL 1209 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 1dfqA1 VAL 1209 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.95 1dfqA1 GLY 1210 H 0.06 0.58 0.32 -0.55 8.43 8.85 1dfqA1 GLY 1210 HA2 0.09 0.05 0.34 -0.51 4.01 3.99 1dfqA1 GLY 1210 HA3 0.07 0.19 0.49 -0.51 4.01 4.25 1dfqA1 TYR 1211 H 0.19 0.50 0.21 -0.55 8.29 8.64 1dfqA1 TYR 1211 HA -0.05 0.26 0.87 -0.75 4.56 4.88 1dfqA1 TYR 1211 HB2 0.04 0.05 -0.20 -0.04 3.06 2.90 1dfqA1 TYR 1211 HB3 0.11 -0.10 0.08 -0.04 2.98 3.03 1dfqA1 TYR 1211 HD2 0.07 0.17 -0.10 -0.04 7.15 7.25 1dfqA1 TYR 1211 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 1dfqA1 PRO 1212 HA -0.32 0.14 0.93 -0.51 4.44 4.68 1dfqA1 PRO 1212 HB2 -0.51 0.09 -0.10 -0.04 2.28 1.72 1dfqA1 PRO 1212 HB3 -0.92 0.05 0.05 -0.04 2.02 1.16 1dfqA1 PRO 1212 HG2 -0.75 -0.02 0.10 -0.04 2.03 1.32 1dfqA1 PRO 1212 HG3 -1.73 0.03 0.07 -0.04 2.03 0.36 1dfqA1 PRO 1212 HD2 -0.68 0.15 0.24 -0.04 3.68 3.35 1dfqA1 PRO 1212 HD3 -0.39 0.19 0.21 -0.04 3.65 3.62 1dfqA1 LYS 1213 H -0.22 0.43 0.14 -0.55 8.42 8.21 1dfqA1 LYS 1213 HA 0.30 -0.08 0.38 -0.75 4.32 4.16 1dfqA1 LYS 1213 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.87 1dfqA1 LYS 1213 HB3 0.00 0.06 0.15 -0.04 1.79 1.96 1dfqA1 LYS 1213 HG2 0.25 -0.04 -0.01 -0.04 1.46 1.62 1dfqA1 LYS 1213 HG3 0.29 -0.05 0.02 -0.04 1.46 1.67 1dfqA1 LYS 1213 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 1dfqA1 LYS 1213 HD3 0.07 0.04 -0.24 -0.04 1.68 1.51 1dfqA1 LYS 1213 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1dfqA1 LYS 1213 HE3 0.11 -0.04 -0.02 -0.04 2.99 2.99 1dfqA1 ASP 1214 H 0.12 0.07 0.20 -0.55 8.40 8.24 1dfqA1 ASP 1214 HA 0.08 -0.02 0.35 -0.75 4.63 4.28 1dfqA1 ASP 1214 HB2 -0.00 0.27 0.32 -0.04 2.71 3.26 1dfqA1 ASP 1214 HB3 0.01 -0.05 0.23 -0.04 2.70 2.85 1dfqA1 GLY 1215 H -0.48 0.35 0.02 -0.55 8.43 7.78 1dfqA1 GLY 1215 HA2 -0.15 0.05 0.69 -0.51 4.01 4.08 1dfqA1 GLY 1215 HA3 -0.43 0.08 0.30 -0.51 4.01 3.46 1dfqA1 ASN 1216 H -0.06 0.07 0.13 -0.55 8.53 8.12 1dfqA1 ASN 1216 HA -0.06 -0.00 0.33 -0.75 4.76 4.28 1dfqA1 ASN 1216 HB2 -0.08 -0.01 0.17 -0.04 2.88 2.92 1dfqA1 ASN 1216 HB3 -0.12 0.00 0.07 -0.04 2.79 2.70 1dfqA1 ASN 1216 HD21 -0.18 -0.03 0.03 -0.04 7.03 6.80 1dfqA1 ASN 1216 HD22 -0.14 -0.01 0.02 -0.04 7.74 7.56 1dfqA1 ALA 1217 H -0.11 0.22 0.24 -0.55 8.40 8.21 1dfqA1 ALA 1217 HA -0.20 0.11 0.87 -0.75 4.34 4.36 1dfqA1 ALA 1217 HB3 -0.05 0.01 -0.16 -0.04 1.41 1.17 1dfqA1 PHE 1218 H -0.08 0.51 0.24 -0.55 8.34 8.45 1dfqA1 PHE 1218 HA -0.14 0.18 0.69 -0.75 4.62 4.59 1dfqA1 PHE 1218 HB2 -0.43 -0.07 0.11 -0.04 3.15 2.71 1dfqA1 PHE 1218 HB3 -0.28 -0.03 0.09 -0.04 3.06 2.80 1dfqA1 PHE 1218 HD2 -0.32 0.00 -0.00 -0.04 7.28 6.92 1dfqA1 PHE 1218 HE2 -0.16 0.04 -0.10 -0.04 7.38 7.12 1dfqA1 PHE 1218 HZ -0.16 0.00 -0.24 -0.04 7.32 6.88 1dfqA1 ASN 1219 H 0.08 0.19 0.17 -0.55 8.53 8.41 1dfqA1 ASN 1219 HA 0.02 0.10 0.41 -0.75 4.76 4.54 1dfqA1 ASN 1219 HB2 0.04 0.05 0.18 -0.04 2.88 3.12 1dfqA1 ASN 1219 HB3 0.05 -0.15 0.14 -0.04 2.79 2.80 1dfqA1 ASN 1219 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 1dfqA1 ASN 1219 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1dfqA1 ASN 1220 H 0.04 0.06 -0.15 -0.55 8.53 7.93 1dfqA1 ASN 1220 HA 0.01 0.06 0.17 -0.75 4.76 4.25 1dfqA1 ASN 1220 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1dfqA1 ASN 1220 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 1dfqA1 ASN 1220 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 1dfqA1 ASN 1220 HD22 -0.02 0.03 -0.25 -0.04 7.74 7.46 1dfqA1 LEU 1221 H 0.02 0.68 -0.67 -0.55 8.37 7.85 1dfqA1 LEU 1221 HA -0.01 0.09 0.22 -0.75 4.35 3.89 1dfqA1 LEU 1221 HB2 0.00 0.03 0.49 -0.04 1.64 2.13 1dfqA1 LEU 1221 HB3 -0.03 -0.06 0.20 -0.04 1.64 1.71 1dfqA1 LEU 1221 HG 0.01 0.09 -0.14 -0.04 1.64 1.56 1dfqA1 LEU 1221 HD13 0.02 0.03 0.00 -0.04 0.93 0.94 1dfqA1 LEU 1221 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 1dfqA1 ASP 1222 H 0.03 0.08 0.04 -0.55 8.40 8.01 1dfqA1 ASP 1222 HA 0.02 0.27 0.86 -0.75 4.63 5.03 1dfqA1 ASP 1222 HB2 0.08 -0.17 0.15 -0.04 2.71 2.73 1dfqA1 ASP 1222 HB3 0.13 0.06 -0.10 -0.04 2.70 2.76 1dfqA1 ARG 1223 H -0.12 0.64 0.25 -0.55 8.46 8.68 1dfqA1 ARG 1223 HA -0.27 0.06 0.44 -0.75 4.34 3.82 1dfqA1 ARG 1223 HB2 -0.37 -0.12 0.14 -0.04 1.90 1.51 1dfqA1 ARG 1223 HB3 -1.59 0.07 -0.04 -0.04 1.80 0.20 1dfqA1 ARG 1223 HG2 -0.29 0.17 0.11 -0.04 1.67 1.62 1dfqA1 ARG 1223 HG3 -0.64 -0.07 0.00 -0.04 1.67 0.92 1dfqA1 ARG 1223 HD2 -0.87 -0.00 -0.04 -0.04 3.22 2.26 1dfqA1 ARG 1223 HD3 -0.32 -0.05 -0.17 -0.04 3.22 2.64 1dfqA1 ILE 1224 H -0.01 0.39 0.36 -0.55 8.25 8.44 1dfqA1 ILE 1224 HA 0.06 0.08 0.66 -0.75 4.18 4.23 1dfqA1 ILE 1224 HB -0.04 0.27 0.17 -0.04 1.89 2.25 1dfqA1 ILE 1224 HG12 -0.12 -0.01 -0.04 -0.04 1.49 1.28 1dfqA1 ILE 1224 HG13 -0.12 -0.05 -0.07 -0.04 1.21 0.93 1dfqA1 ILE 1224 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 1dfqA1 ILE 1224 HD13 -0.68 -0.03 -0.23 -0.04 0.88 -0.11 1dfqA1 LEU 1225 H 0.12 0.35 0.25 -0.55 8.37 8.55 1dfqA1 LEU 1225 HA 0.14 0.17 0.58 -0.75 4.35 4.49 1dfqA1 LEU 1225 HB2 0.12 -0.05 0.02 -0.04 1.64 1.68 1dfqA1 LEU 1225 HB3 0.09 0.02 -0.02 -0.04 1.64 1.69 1dfqA1 LEU 1225 HG 0.09 -0.07 -0.15 -0.04 1.64 1.47 1dfqA1 LEU 1225 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.75 1dfqA1 LEU 1225 HD23 0.09 0.01 -0.31 -0.04 0.89 0.64 1dfqA1 ARG 1226 H 0.08 0.93 0.51 -0.55 8.46 9.42 1dfqA1 ARG 1226 HA 0.09 0.26 0.79 -0.75 4.34 4.73 1dfqA1 ARG 1226 HB2 -0.06 -0.07 0.12 -0.04 1.90 1.86 1dfqA1 ARG 1226 HB3 0.09 0.14 0.11 -0.04 1.80 2.11 1dfqA1 ARG 1226 HG2 -0.02 0.10 -0.26 -0.04 1.67 1.46 1dfqA1 ARG 1226 HG3 -0.23 -0.09 0.03 -0.04 1.67 1.33 1dfqA1 ARG 1226 HD2 0.12 0.09 -0.09 -0.04 3.22 3.30 1dfqA1 ARG 1226 HD3 0.08 -0.06 -0.16 -0.04 3.22 3.04 1dfqA1 VAL 1227 H 0.05 0.65 0.06 -0.55 8.24 8.46 1dfqA1 VAL 1227 HA 0.06 0.28 1.11 -0.75 4.13 4.83 1dfqA1 VAL 1227 HB -0.07 0.09 0.03 -0.04 2.12 2.12 1dfqA1 VAL 1227 HG13 -0.11 -0.03 -0.26 -0.04 0.97 0.53 1dfqA1 VAL 1227 HG23 -0.00 -0.00 -0.19 -0.04 0.95 0.71 1dfqA1 GLY 1228 H 0.11 0.75 0.11 -0.55 8.43 8.86 1dfqA1 GLY 1228 HA2 0.18 -0.01 0.34 -0.51 4.01 4.02 1dfqA1 GLY 1228 HA3 0.17 -0.00 0.56 -0.51 4.01 4.23 1dfqA1 TYR 1229 H 0.21 0.12 -0.30 -0.55 8.29 7.76 1dfqA1 TYR 1229 HA 0.01 -0.02 0.45 -0.75 4.56 4.24 1dfqA1 TYR 1229 HB2 0.00 0.08 0.01 -0.04 3.06 3.12 1dfqA1 TYR 1229 HB3 -0.01 -0.02 -0.01 -0.04 2.98 2.91 1dfqA1 TYR 1229 HD2 -0.03 0.10 -0.08 -0.04 7.15 7.11 1dfqA1 TYR 1229 HE2 -0.05 0.06 -0.03 -0.04 6.85 6.79 1dfqA1 ASN 1230 H -0.48 0.07 0.13 -0.55 8.53 7.70 1dfqA1 ASN 1230 HA -0.10 0.19 0.66 -0.75 4.76 4.75 1dfqA1 ASN 1230 HB2 -0.05 -0.05 0.12 -0.04 2.88 2.86 1dfqA1 ASN 1230 HB3 -0.02 0.10 -0.26 -0.04 2.79 2.56 1dfqA1 ASN 1230 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1dfqA1 ASN 1230 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 1dfqA1 ALA 1231 H -0.92 0.06 0.03 -0.55 8.40 7.02 1dfqA1 ALA 1231 HA -0.20 0.07 0.50 -0.75 4.34 3.95 1dfqA1 ALA 1231 HB3 -0.21 0.01 0.09 -0.04 1.41 1.26 1dfqA1 PRO 1232 HA -0.04 0.02 0.46 -0.51 4.44 4.38 1dfqA1 PRO 1232 HB2 -0.02 0.01 0.05 -0.04 2.28 2.27 1dfqA1 PRO 1232 HB3 -0.03 0.04 0.15 -0.04 2.02 2.13 1dfqA1 PRO 1232 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 1dfqA1 PRO 1232 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1dfqA1 PRO 1232 HD2 -0.08 0.02 0.28 -0.04 3.68 3.86 1dfqA1 PRO 1232 HD3 -0.07 0.22 0.29 -0.04 3.65 4.04 1dfqA1 GLY 1233 H -0.02 0.10 0.11 -0.55 8.43 8.09 1dfqA1 GLY 1233 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1dfqA1 GLY 1233 HA3 -0.01 0.09 0.30 -0.51 4.01 3.89 1dfqA1 ILE 1234 H 0.01 0.43 -0.33 -0.55 8.25 7.80 1dfqA1 ILE 1234 HA 0.01 0.18 0.90 -0.75 4.18 4.51 1dfqA1 ILE 1234 HB 0.17 -0.04 0.01 -0.04 1.89 1.99 1dfqA1 ILE 1234 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 1dfqA1 ILE 1234 HG13 0.03 0.07 -0.22 -0.04 1.21 1.05 1dfqA1 ILE 1234 HG23 0.00 0.07 -0.09 -0.04 0.93 0.88 1dfqA1 ILE 1234 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.88 1dfqA1 PRO 1235 HA -0.10 0.09 0.48 -0.51 4.44 4.39 1dfqA1 PRO 1235 HB2 -0.35 -0.04 0.04 -0.04 2.28 1.89 1dfqA1 PRO 1235 HB3 -0.10 0.05 0.08 -0.04 2.02 2.02 1dfqA1 PRO 1235 HG2 -0.07 -0.05 0.10 -0.04 2.03 1.97 1dfqA1 PRO 1235 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1dfqA1 PRO 1235 HD2 -0.03 0.11 0.25 -0.04 3.68 3.97 1dfqA1 PRO 1235 HD3 -0.02 0.29 0.23 -0.04 3.65 4.12 1dfqA1 LEU 1236 H -0.20 0.19 0.14 -0.55 8.37 7.95 1dfqA1 LEU 1236 HA -0.21 0.09 0.78 -0.75 4.35 4.26 1dfqA1 LEU 1236 HB2 0.03 0.10 -0.08 -0.04 1.64 1.65 1dfqA1 LEU 1236 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1dfqA1 LEU 1236 HG 0.03 -0.02 -0.27 -0.04 1.64 1.35 1dfqA1 LEU 1236 HD13 -0.02 0.03 -0.31 -0.04 0.93 0.59 1dfqA1 LEU 1236 HD23 0.17 -0.04 -0.12 -0.04 0.89 0.86 1dfqA1 TYR 1237 H -0.06 0.81 0.35 -0.55 8.29 8.85 1dfqA1 TYR 1237 HA 0.09 -0.02 0.62 -0.75 4.56 4.49 1dfqA1 TYR 1237 HB2 0.16 0.02 0.23 -0.04 3.06 3.44 1dfqA1 TYR 1237 HB3 0.12 0.42 0.42 -0.04 2.98 3.91 1dfqA1 TYR 1237 HD2 0.13 0.13 0.05 -0.04 7.15 7.42 1dfqA1 TYR 1237 HE2 0.06 -0.05 0.06 -0.04 6.85 6.88 1dfqA1 LYS 1238 H 0.20 -0.13 0.30 -0.55 8.42 8.23 1dfqA1 LYS 1238 HA 0.11 0.13 0.47 -0.75 4.32 4.28 1dfqA1 LYS 1238 HB2 0.05 0.14 0.13 -0.04 1.87 2.15 1dfqA1 LYS 1238 HB3 0.07 0.07 -0.76 -0.04 1.79 1.13 1dfqA1 LYS 1238 HG2 0.07 -0.04 0.01 -0.04 1.46 1.45 1dfqA1 LYS 1238 HG3 0.04 -0.02 -0.07 -0.04 1.46 1.37 1dfqA1 LYS 1238 HD2 0.15 -0.05 0.03 -0.04 1.69 1.78 1dfqA1 LYS 1238 HD3 0.27 -0.02 -0.15 -0.04 1.68 1.75 1dfqA1 LYS 1238 HE2 0.12 -0.02 -0.02 -0.04 2.99 3.03 1dfqA1 LYS 1238 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.99 1dfqA1 LYS 1239 H 0.13 -0.13 0.22 -0.55 8.42 8.09 1dfqA1 LYS 1239 HA -0.06 0.20 0.61 -0.75 4.32 4.32 1dfqA1 LYS 1239 HB2 -0.51 0.02 0.11 -0.04 1.87 1.45 1dfqA1 LYS 1239 HB3 -0.06 -0.10 0.15 -0.04 1.79 1.74 1dfqA1 LYS 1239 HG2 -0.13 -0.04 -0.19 -0.04 1.46 1.06 1dfqA1 LYS 1239 HG3 -0.54 0.07 0.04 -0.04 1.46 1.00 1dfqA1 LYS 1239 HD2 -1.07 0.02 -0.01 -0.04 1.69 0.59 1dfqA1 LYS 1239 HD3 -0.36 -0.03 -0.01 -0.04 1.68 1.23 1dfqA1 LYS 1239 HE2 -0.52 -0.05 -0.05 -0.04 2.99 2.33 1dfqA1 LYS 1239 HE3 -0.65 0.03 -0.08 -0.04 2.99 2.25 1dfqA1 MET 1240 H 0.06 0.53 0.44 -0.55 8.47 8.96 1dfqA1 MET 1240 HA 0.21 0.30 1.19 -0.75 4.52 5.47 1dfqA1 MET 1240 HB2 0.07 -0.06 -0.10 -0.04 2.15 2.02 1dfqA1 MET 1240 HB3 0.06 -0.04 -0.05 -0.04 2.03 1.96 1dfqA1 MET 1240 HG2 0.08 -0.03 -0.26 -0.04 2.63 2.38 1dfqA1 MET 1240 HG3 0.08 0.13 -0.36 -0.04 2.56 2.38 1dfqA1 MET 1240 HE3 0.02 0.03 -0.14 -0.04 2.10 1.97 1dfqA1 GLU 1241 H 0.11 0.47 0.30 -0.55 8.60 8.94 1dfqA1 GLU 1241 HA -0.22 0.32 0.98 -0.75 4.29 4.62 1dfqA1 GLU 1241 HB2 -0.39 0.01 -0.07 -0.04 2.09 1.60 1dfqA1 GLU 1241 HB3 0.06 -0.13 0.07 -0.04 1.99 1.95 1dfqA1 GLU 1241 HG2 -0.18 -0.04 -0.34 -0.04 2.34 1.74 1dfqA1 GLU 1241 HG3 -0.63 0.23 -0.15 -0.04 2.34 1.75 1dfqA1 ALA 1242 H -0.11 0.66 0.12 -0.55 8.40 8.53 1dfqA1 ALA 1242 HA -0.04 0.18 0.91 -0.75 4.34 4.64 1dfqA1 ALA 1242 HB3 -0.10 0.00 -0.01 -0.04 1.41 1.27 1dfqA1 VAL 1243 H -0.02 0.68 0.41 -0.55 8.24 8.76 1dfqA1 VAL 1243 HA -0.04 0.09 0.90 -0.75 4.13 4.33 1dfqA1 VAL 1243 HB 0.00 0.03 -0.11 -0.04 2.12 2.00 1dfqA1 VAL 1243 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.65 1dfqA1 VAL 1243 HG23 0.01 0.01 -0.18 -0.04 0.95 0.74 1dfqA1 LYS 1244 H -0.02 0.28 0.08 -0.55 8.42 8.21 1dfqA1 LYS 1244 HA 0.00 0.13 0.81 -0.75 4.32 4.51 1dfqA1 LYS 1244 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.75 1dfqA1 LYS 1244 HB3 -0.02 0.03 0.20 -0.04 1.79 1.96 1dfqA1 LYS 1244 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1dfqA1 LYS 1244 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 1dfqA1 LYS 1244 HD2 0.01 -0.17 0.19 -0.04 1.69 1.69 1dfqA1 LYS 1244 HD3 0.03 0.08 0.19 -0.04 1.68 1.94 1dfqA1 LYS 1244 HE2 0.06 0.07 0.12 -0.04 2.99 3.20 1dfqA1 LYS 1244 HE3 0.02 -0.14 -0.13 -0.04 2.99 2.69 1dfqA1 LEU 1245 H -0.01 0.12 0.03 -0.55 8.37 7.97 1dfqA1 LEU 1245 HA 0.01 0.24 0.97 -0.75 4.35 4.81 1dfqA1 LEU 1245 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.54 1dfqA1 LEU 1245 HB3 0.01 0.03 -0.13 -0.04 1.64 1.51 1dfqA1 LEU 1245 HG 0.10 -0.00 -0.01 -0.04 1.64 1.69 1dfqA1 LEU 1245 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1dfqA1 LEU 1245 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 1dfqA1 ARG 1246 H -0.01 0.11 0.11 -0.55 8.46 8.11 1dfqA1 ARG 1246 HA -0.01 0.10 0.53 -0.75 4.34 4.21 1dfqA1 ARG 1246 HB2 -0.03 0.03 0.04 -0.04 1.90 1.91 1dfqA1 ARG 1246 HB3 -0.02 0.23 0.03 -0.04 1.80 1.99 1dfqA1 ARG 1246 HG2 -0.04 -0.16 -0.19 -0.04 1.67 1.25 1dfqA1 ARG 1246 HG3 -0.05 0.01 -0.10 -0.04 1.67 1.49 1dfqA1 ARG 1246 HD2 -0.04 0.23 -0.07 -0.04 3.22 3.29 1dfqA1 ARG 1246 HD3 -0.07 -0.12 -0.17 -0.04 3.22 2.82 1dfqA1 ASP 1247 H -0.01 0.16 0.11 -0.55 8.40 8.11 1dfqA1 ASP 1247 HA -0.01 -0.01 0.40 -0.75 4.63 4.27 1dfqA1 ASP 1247 HB2 -0.03 -0.01 -0.24 -0.04 2.71 2.39 1dfqA1 ASP 1247 HB3 -0.02 0.12 0.05 -0.04 2.70 2.80 1dfqA1 LEU 1248 H -0.01 0.07 0.07 -0.55 8.37 7.96 1dfqA1 LEU 1248 HA 0.01 0.19 0.33 -0.75 4.35 4.12 1dfqA1 LEU 1248 HB2 -0.02 -0.08 0.10 -0.04 1.64 1.60 1dfqA1 LEU 1248 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.52 1dfqA1 LEU 1248 HG -0.02 0.10 0.10 -0.04 1.64 1.77 1dfqA1 LEU 1248 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.85 1dfqA1 LEU 1248 HD23 -0.06 0.02 0.02 -0.04 0.89 0.83 1dfqA1 LYS 1249 H 0.00 -0.06 -0.35 -0.55 8.42 7.45 1dfqA1 LYS 1249 HA 0.02 0.23 0.81 -0.75 4.32 4.62 1dfqA1 LYS 1249 HB2 0.06 0.00 -0.04 -0.04 1.87 1.85 1dfqA1 LYS 1249 HB3 0.13 0.02 0.08 -0.04 1.79 1.98 1dfqA1 LYS 1249 HG2 -0.04 0.04 -0.14 -0.04 1.46 1.29 1dfqA1 LYS 1249 HG3 0.02 -0.13 -0.04 -0.04 1.46 1.26 1dfqA1 LYS 1249 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.68 1dfqA1 LYS 1249 HD3 0.22 0.05 -0.03 -0.04 1.68 1.88 1dfqA1 LYS 1249 HE2 0.23 0.02 -0.08 -0.04 2.99 3.12 1dfqA1 LYS 1249 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1dfqA1 THR 1250 H -0.01 0.25 0.01 -0.55 8.28 7.97 1dfqA1 THR 1250 HA -0.19 0.13 0.66 -0.75 4.39 4.24 1dfqA1 THR 1250 HB -0.01 0.03 0.06 -0.04 4.32 4.36 1dfqA1 THR 1250 HG23 0.06 0.00 -0.11 -0.04 1.22 1.14 1dfqA1 TYR 1251 H -0.03 0.16 0.07 -0.55 8.29 7.94 1dfqA1 TYR 1251 HA 0.08 0.12 0.50 -0.75 4.56 4.50 1dfqA1 TYR 1251 HB2 0.02 -0.02 0.17 -0.04 3.06 3.19 1dfqA1 TYR 1251 HB3 0.06 0.21 0.04 -0.04 2.98 3.25 1dfqA1 TYR 1251 HD2 -0.02 0.12 -0.21 -0.04 7.15 7.00 1dfqA1 TYR 1251 HE2 0.15 0.02 -0.06 -0.04 6.85 6.91 1dfqA1 SER 1252 H 0.12 0.52 -0.34 -0.55 8.46 8.21 1dfqA1 SER 1252 HA 0.18 0.38 1.10 -0.75 4.49 5.40 1dfqA1 SER 1252 HB2 -0.13 -0.12 -0.03 -0.04 3.95 3.63 1dfqA1 SER 1252 HB3 -0.23 -0.05 -0.32 -0.04 3.93 3.28 1dfqA1 VAL 1253 H 0.19 0.53 0.43 -0.55 8.24 8.84 1dfqA1 VAL 1253 HA 0.07 0.31 1.19 -0.75 4.13 4.95 1dfqA1 VAL 1253 HB 0.39 -0.10 -0.08 -0.04 2.12 2.29 1dfqA1 VAL 1253 HG13 -0.01 0.02 0.09 -0.04 0.97 1.03 1dfqA1 VAL 1253 HG23 0.06 0.02 -0.10 -0.04 0.95 0.89 1dfqA1 GLN 1254 H 0.05 0.68 0.46 -0.55 8.47 9.10 1dfqA1 GLN 1254 HA 0.12 0.29 0.97 -0.75 4.36 4.98 1dfqA1 GLN 1254 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.13 1dfqA1 GLN 1254 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.90 1dfqA1 GLN 1254 HG2 -0.08 -0.08 -0.06 -0.04 2.40 2.13 1dfqA1 GLN 1254 HG3 -0.05 0.30 0.01 -0.04 2.39 2.61 1dfqA1 GLN 1254 HE21 -0.02 0.18 -0.11 -0.04 6.97 6.98 1dfqA1 GLN 1254 HE22 -0.05 0.06 -0.22 -0.04 7.69 7.44 1dfqA1 LEU 1255 H 0.05 0.26 0.23 -0.55 8.37 8.37 1dfqA1 LEU 1255 HA 0.01 0.34 1.03 -0.75 4.35 4.98 1dfqA1 LEU 1255 HB2 -0.05 -0.05 0.07 -0.04 1.64 1.57 1dfqA1 LEU 1255 HB3 -0.01 0.03 -0.20 -0.04 1.64 1.41 1dfqA1 LEU 1255 HG 0.03 -0.03 -0.32 -0.04 1.64 1.29 1dfqA1 LEU 1255 HD13 -0.25 0.01 -0.14 -0.04 0.93 0.51 1dfqA1 LEU 1255 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 1dfqA1 LYS 1256 H 0.03 0.49 0.22 -0.55 8.42 8.60 1dfqA1 LYS 1256 HA -0.01 0.07 0.43 -0.75 4.32 4.06 1dfqA1 LYS 1256 HB2 0.07 -0.01 -0.12 -0.04 1.87 1.76 1dfqA1 LYS 1256 HB3 0.05 0.05 0.10 -0.04 1.79 1.96 1dfqA1 LYS 1256 HG2 -0.42 0.05 -0.30 -0.04 1.46 0.75 1dfqA1 LYS 1256 HG3 0.06 -0.11 -0.09 -0.04 1.46 1.28 1dfqA1 LYS 1256 HD2 0.21 0.00 -0.07 -0.04 1.69 1.78 1dfqA1 LYS 1256 HD3 0.09 0.04 -0.10 -0.04 1.68 1.68 1dfqA1 LYS 1256 HE2 -0.62 0.00 -0.13 -0.04 2.99 2.21 1dfqA1 LYS 1256 HE3 -0.09 -0.06 -0.04 -0.04 2.99 2.75 1dfqA1 LEU 1257 H -0.03 0.33 -0.05 -0.55 8.37 8.07 1dfqA1 LEU 1257 HA 0.12 0.30 0.84 -0.75 4.35 4.86 1dfqA1 LEU 1257 HB2 0.04 0.01 -0.09 -0.04 1.64 1.56 1dfqA1 LEU 1257 HB3 0.01 0.06 -0.01 -0.04 1.64 1.66 1dfqA1 LEU 1257 HG 0.09 0.00 -0.29 -0.04 1.64 1.40 1dfqA1 LEU 1257 HD13 0.15 0.01 -0.16 -0.04 0.93 0.89 1dfqA1 LEU 1257 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 1dfqA1 TYR 1258 H 0.28 0.57 0.25 -0.55 8.29 8.83 1dfqA1 TYR 1258 HA 0.02 0.20 1.06 -0.75 4.56 5.09 1dfqA1 TYR 1258 HB2 0.04 0.01 0.02 -0.04 3.06 3.09 1dfqA1 TYR 1258 HB3 0.02 -0.09 0.09 -0.04 2.98 2.96 1dfqA1 TYR 1258 HD2 0.07 0.04 -0.49 -0.04 7.15 6.73 1dfqA1 TYR 1258 HE2 0.08 0.04 -0.18 -0.04 6.85 6.74 1dfqA1 ASP 1259 H 0.11 0.26 0.28 -0.55 8.40 8.51 1dfqA1 ASP 1259 HA -0.18 0.21 0.95 -0.75 4.63 4.85 1dfqA1 ASP 1259 HB2 -1.36 0.00 0.17 -0.04 2.71 1.49 1dfqA1 ASP 1259 HB3 -0.42 0.12 -0.02 -0.04 2.70 2.34 1dfqA1 ASP 1260 H 0.51 0.19 0.13 -0.55 8.40 8.69 1dfqA1 ASP 1260 HA 0.18 0.12 0.42 -0.75 4.63 4.60 1dfqA1 ASP 1260 HB2 0.14 0.07 0.11 -0.04 2.71 2.98 1dfqA1 ASP 1260 HB3 0.25 0.03 0.12 -0.04 2.70 3.06 1dfqA1 LYS 1261 H 0.04 -0.00 -0.45 -0.55 8.42 7.46 1dfqA1 LYS 1261 HA 0.04 0.27 0.89 -0.75 4.32 4.76 1dfqA1 LYS 1261 HB2 0.02 -0.07 -0.01 -0.04 1.87 1.77 1dfqA1 LYS 1261 HB3 0.02 0.06 0.17 -0.04 1.79 2.00 1dfqA1 LYS 1261 HG2 0.03 0.05 0.01 -0.04 1.46 1.51 1dfqA1 LYS 1261 HG3 0.05 -0.01 -0.09 -0.04 1.46 1.37 1dfqA1 LYS 1261 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 1dfqA1 LYS 1261 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.58 1dfqA1 LYS 1261 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 1dfqA1 LYS 1261 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1dfqA1 ASN 1262 H 0.05 0.38 -0.15 -0.55 8.53 8.27 1dfqA1 ASN 1262 HA 0.08 0.04 0.26 -0.75 4.76 4.39 1dfqA1 ASN 1262 HB2 -0.01 0.16 -0.09 -0.04 2.88 2.89 1dfqA1 ASN 1262 HB3 -0.06 -0.02 0.16 -0.04 2.79 2.84 1dfqA1 ASN 1262 HD21 -0.13 0.00 -0.06 -0.04 7.03 6.81 1dfqA1 ASN 1262 HD22 -0.08 0.02 -0.08 -0.04 7.74 7.55 1dfqA1 ALA 1263 H 0.09 -0.07 -0.09 -0.55 8.40 7.79 1dfqA1 ALA 1263 HA 0.07 0.19 0.66 -0.75 4.34 4.51 1dfqA1 ALA 1263 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.30 1dfqA1 SER 1264 H -0.03 0.15 0.14 -0.55 8.46 8.17 1dfqA1 SER 1264 HA -0.31 0.18 0.37 -0.75 4.49 3.97 1dfqA1 SER 1264 HB2 -0.19 0.06 0.08 -0.04 3.95 3.86 1dfqA1 SER 1264 HB3 -0.08 0.03 0.14 -0.04 3.93 3.98 1dfqA1 LEU 1265 H -0.12 1.04 0.43 -0.55 8.37 9.17 1dfqA1 LEU 1265 HA -0.05 0.10 0.71 -0.75 4.35 4.36 1dfqA1 LEU 1265 HB2 -0.04 0.04 -0.09 -0.04 1.64 1.51 1dfqA1 LEU 1265 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.52 1dfqA1 LEU 1265 HG -0.08 0.00 -0.30 -0.04 1.64 1.23 1dfqA1 LEU 1265 HD13 -0.07 0.00 -0.25 -0.04 0.93 0.57 1dfqA1 LEU 1265 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.61 1dfqA1 GLY 1266 H -0.00 -0.04 -0.23 -0.55 8.43 7.61 1dfqA1 GLY 1266 HA2 0.31 -0.06 0.30 -0.51 4.01 4.04 1dfqA1 GLY 1266 HA3 0.14 0.10 -0.04 -0.51 4.01 3.70 1dfqA1 LEU 1267 H -0.21 0.05 0.16 -0.55 8.37 7.82 1dfqA1 LEU 1267 HA -0.05 0.24 0.44 -0.75 4.35 4.22 1dfqA1 LEU 1267 HB2 -0.19 -0.06 0.08 -0.04 1.64 1.42 1dfqA1 LEU 1267 HB3 -0.21 0.10 0.10 -0.04 1.64 1.59 1dfqA1 LEU 1267 HG -1.05 -0.07 0.09 -0.04 1.64 0.56 1dfqA1 LEU 1267 HD13 -0.40 0.00 -0.10 -0.04 0.93 0.39 1dfqA1 LEU 1267 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 1dfqA1 VAL 1268 H -0.00 0.48 0.41 -0.55 8.24 8.58 1dfqA1 VAL 1268 HA 0.09 0.21 0.84 -0.75 4.13 4.51 1dfqA1 VAL 1268 HB -0.03 -0.09 0.13 -0.04 2.12 2.09 1dfqA1 VAL 1268 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1dfqA1 VAL 1268 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 1dfqA1 GLY 1269 H 0.22 0.83 0.40 -0.55 8.43 9.34 1dfqA1 GLY 1269 HA2 0.36 0.16 0.54 -0.51 4.01 4.56 1dfqA1 GLY 1269 HA3 0.08 -0.08 0.09 -0.51 4.01 3.59 1dfqA1 THR 1270 H 0.19 0.12 0.08 -0.55 8.28 8.13 1dfqA1 THR 1270 HA 0.21 0.43 1.14 -0.75 4.39 5.41 1dfqA1 THR 1270 HB 0.10 -0.09 -0.19 -0.04 4.32 4.10 1dfqA1 THR 1270 HG23 0.19 0.00 -0.36 -0.04 1.22 1.02 1dfqA1 HIS 1271 H 0.13 0.45 0.20 -0.55 8.41 8.65 1dfqA1 HIS 1271 HA -0.18 0.07 0.78 -0.75 4.63 4.54 1dfqA1 HIS 1271 HB2 -0.16 0.05 -0.28 -0.04 3.26 2.84 1dfqA1 HIS 1271 HB3 -0.17 0.04 -0.10 -0.04 3.20 2.93 1dfqA1 HIS 1271 HD2 -0.88 0.24 -0.41 -0.04 6.97 5.87 1dfqA1 HIS 1271 HE1 -0.26 -0.10 -0.01 -0.04 7.75 7.34 1dfqA1 ASN 1272 H -0.39 0.11 0.16 -0.55 8.53 7.87 1dfqA1 ASN 1272 HA -0.03 0.38 1.03 -0.75 4.76 5.38 1dfqA1 ASN 1272 HB2 -0.09 -0.02 0.03 -0.04 2.88 2.77 1dfqA1 ASN 1272 HB3 -0.18 -0.04 0.14 -0.04 2.79 2.67 1dfqA1 ASN 1272 HD21 -0.02 -0.00 -0.13 -0.04 7.03 6.84 1dfqA1 ASN 1272 HD22 -0.02 -0.02 -0.16 -0.04 7.74 7.50 1dfqA1 GLY 1273 H -0.01 0.47 0.41 -0.55 8.43 8.76 1dfqA1 GLY 1273 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1dfqA1 GLY 1273 HA3 -0.02 0.09 0.53 -0.51 4.01 4.10 1dfqA1 GLN 1274 H 0.12 0.23 0.19 -0.55 8.47 8.47 1dfqA1 GLN 1274 HA 0.02 0.26 0.65 -0.75 4.36 4.53 1dfqA1 GLN 1274 HB2 0.01 0.06 -0.14 -0.04 2.15 2.04 1dfqA1 GLN 1274 HB3 0.01 0.27 -0.11 -0.04 2.02 2.16 1dfqA1 GLN 1274 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 1dfqA1 GLN 1274 HG3 0.01 0.06 -0.11 -0.04 2.39 2.31 1dfqA1 GLN 1274 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1dfqA1 GLN 1274 HE22 0.04 0.06 0.05 -0.04 7.69 7.80 1dfqA1 ILE 1275 H -0.05 0.32 -0.01 -0.55 8.25 7.95 1dfqA1 ILE 1275 HA -0.11 0.16 0.83 -0.75 4.18 4.31 1dfqA1 ILE 1275 HB -0.26 -0.01 0.12 -0.04 1.89 1.70 1dfqA1 ILE 1275 HG12 -0.37 0.05 -0.07 -0.04 1.49 1.07 1dfqA1 ILE 1275 HG13 -0.30 -0.06 -0.33 -0.04 1.21 0.48 1dfqA1 ILE 1275 HG23 -0.11 -0.00 -0.08 -0.04 0.93 0.70 1dfqA1 ILE 1275 HD13 -1.13 0.01 -0.05 -0.04 0.88 -0.33 1dfqA1 GLY 1276 H -0.04 0.16 0.06 -0.55 8.43 8.06 1dfqA1 GLY 1276 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1dfqA1 GLY 1276 HA3 0.00 0.05 0.46 -0.51 4.01 4.01 1dfqA1 ASN 1277 H 0.01 0.14 0.14 -0.55 8.53 8.27 1dfqA1 ASN 1277 HA 0.01 0.18 0.76 -0.75 4.76 4.94 1dfqA1 ASN 1277 HB2 0.01 -0.04 0.10 -0.04 2.88 2.91 1dfqA1 ASN 1277 HB3 0.01 0.02 0.20 -0.04 2.79 2.97 1dfqA1 ASN 1277 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 1dfqA1 ASN 1277 HD22 0.00 -0.12 -0.23 -0.04 7.74 7.35 1dfqA1 ASP 1278 H 0.01 0.18 -0.32 -0.55 8.40 7.73 1dfqA1 ASP 1278 HA 0.01 0.09 0.60 -0.75 4.63 4.58 1dfqA1 ASP 1278 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 1dfqA1 ASP 1278 HB3 0.03 0.09 -0.01 -0.04 2.70 2.77 1dfqA1 PRO 1279 HA 0.01 0.02 0.34 -0.51 4.44 4.30 1dfqA1 PRO 1279 HB2 -0.01 0.09 -0.08 -0.04 2.28 2.24 1dfqA1 PRO 1279 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1dfqA1 PRO 1279 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1dfqA1 PRO 1279 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1dfqA1 PRO 1279 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 1dfqA1 PRO 1279 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01 1dfqA1 ASN 1280 H 0.01 0.02 0.13 -0.55 8.53 8.14 1dfqA1 ASN 1280 HA 0.01 0.16 0.41 -0.75 4.76 4.58 1dfqA1 ASN 1280 HB2 0.00 -0.03 0.09 -0.04 2.88 2.91 1dfqA1 ASN 1280 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 1dfqA1 ASN 1280 HD21 -0.03 -0.06 -0.12 -0.04 7.03 6.78 1dfqA1 ASN 1280 HD22 -0.00 -0.02 -0.15 -0.04 7.74 7.52 1dfqA1 ARG 1281 H 0.03 0.74 0.48 -0.55 8.46 9.16 1dfqA1 ARG 1281 HA 0.08 0.13 0.70 -0.75 4.34 4.50 1dfqA1 ARG 1281 HB2 0.03 0.05 -0.05 -0.04 1.90 1.89 1dfqA1 ARG 1281 HB3 0.15 -0.04 -0.19 -0.04 1.80 1.68 1dfqA1 ARG 1281 HG2 0.05 0.00 -0.04 -0.04 1.67 1.64 1dfqA1 ARG 1281 HG3 -0.02 0.16 -0.30 -0.04 1.67 1.46 1dfqA1 ARG 1281 HD2 -0.15 0.05 -0.14 -0.04 3.22 2.94 1dfqA1 ARG 1281 HD3 -0.82 -0.07 -0.14 -0.04 3.22 2.15 1dfqA1 ASP 1282 H 0.16 0.22 0.09 -0.55 8.40 8.33 1dfqA1 ASP 1282 HA 0.06 0.17 0.84 -0.75 4.63 4.95 1dfqA1 ASP 1282 HB2 0.10 -0.04 0.19 -0.04 2.71 2.92 1dfqA1 ASP 1282 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.70 1dfqA1 ILE 1283 H 0.14 0.67 0.23 -0.55 8.25 8.74 1dfqA1 ILE 1283 HA 0.31 0.21 0.94 -0.75 4.18 4.89 1dfqA1 ILE 1283 HB 0.23 -0.03 0.06 -0.04 1.89 2.11 1dfqA1 ILE 1283 HG12 0.10 0.00 -0.12 -0.04 1.49 1.43 1dfqA1 ILE 1283 HG13 0.15 -0.08 -0.33 -0.04 1.21 0.91 1dfqA1 ILE 1283 HG23 0.10 0.04 -0.03 -0.04 0.93 0.99 1dfqA1 ILE 1283 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 1dfqA1 LEU 1284 H 0.28 0.78 0.35 -0.55 8.37 9.24 1dfqA1 LEU 1284 HA 0.23 0.23 0.68 -0.75 4.35 4.74 1dfqA1 LEU 1284 HB2 0.16 -0.08 0.14 -0.04 1.64 1.81 1dfqA1 LEU 1284 HB3 0.12 0.06 0.10 -0.04 1.64 1.88 1dfqA1 LEU 1284 HG 0.16 -0.10 -0.08 -0.04 1.64 1.58 1dfqA1 LEU 1284 HD13 -0.18 0.01 -0.10 -0.04 0.93 0.62 1dfqA1 LEU 1284 HD23 0.33 0.00 -0.21 -0.04 0.89 0.97 1dfqA1 ILE 1285 H 0.18 0.64 0.41 -0.55 8.25 8.93 1dfqA1 ILE 1285 HA 0.10 0.08 0.92 -0.75 4.18 4.52 1dfqA1 ILE 1285 HB 0.11 0.03 -0.37 -0.04 1.89 1.62 1dfqA1 ILE 1285 HG12 0.19 -0.06 -0.47 -0.04 1.49 1.12 1dfqA1 ILE 1285 HG13 0.21 0.18 -0.32 -0.04 1.21 1.24 1dfqA1 ILE 1285 HG23 0.21 -0.01 -0.49 -0.04 0.93 0.60 1dfqA1 ILE 1285 HD13 0.22 -0.02 -0.56 -0.04 0.88 0.48 1dfqA1 ALA 1286 H 0.02 0.65 0.26 -0.55 8.40 8.79 1dfqA1 ALA 1286 HA 0.10 0.26 0.87 -0.75 4.34 4.82 1dfqA1 ALA 1286 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 1dfqA1 SER 1287 H 0.15 0.64 0.09 -0.55 8.46 8.80 1dfqA1 SER 1287 HA 0.07 0.24 0.92 -0.75 4.49 4.96 1dfqA1 SER 1287 HB2 0.09 0.08 -0.26 -0.04 3.95 3.81 1dfqA1 SER 1287 HB3 0.20 0.01 -0.07 -0.04 3.93 4.03 1dfqA1 ASN 1288 H 0.12 0.30 0.14 -0.55 8.53 8.54 1dfqA1 ASN 1288 HA 0.27 0.09 0.74 -0.75 4.76 5.11 1dfqA1 ASN 1288 HB2 0.14 0.09 0.07 -0.04 2.88 3.13 1dfqA1 ASN 1288 HB3 0.24 -0.01 0.11 -0.04 2.79 3.09 1dfqA1 ASN 1288 HD21 0.04 0.30 -0.19 -0.04 7.03 7.14 1dfqA1 ASN 1288 HD22 0.06 0.03 -0.05 -0.04 7.74 7.74 1dfqA1 TRP 1289 H 0.21 0.11 -0.17 -0.55 7.97 7.57 1dfqA1 TRP 1289 HA 0.00 0.13 0.22 -0.75 4.62 4.21 1dfqA1 TRP 1289 HB2 -0.16 0.06 0.05 -0.04 3.23 3.13 1dfqA1 TRP 1289 HB3 -0.45 -0.02 0.00 -0.04 3.23 2.73 1dfqA1 TRP 1289 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.16 1dfqA1 TRP 1289 HE1 -0.07 0.03 -0.04 -0.04 10.20 10.08 1dfqA1 TRP 1289 HE3 -1.24 -0.03 -0.13 -0.04 7.59 6.15 1dfqA1 TRP 1289 HZ2 -0.46 0.03 -0.03 -0.04 7.44 6.93 1dfqA1 TRP 1289 HZ3 -0.33 -0.07 -0.02 -0.04 7.13 6.67 1dfqA1 TRP 1289 HH2 -0.33 0.02 -0.01 -0.04 7.19 6.83 1dfqA1 TYR 1290 H 0.06 0.18 -0.36 -0.55 8.29 7.63 1dfqA1 TYR 1290 HA -0.38 0.03 0.12 -0.75 4.56 3.57 1dfqA1 TYR 1290 HB2 -0.29 0.08 -0.03 -0.04 3.06 2.78 1dfqA1 TYR 1290 HB3 -0.22 0.01 -0.07 -0.04 2.98 2.67 1dfqA1 TYR 1290 HD2 0.00 0.10 -0.05 -0.04 7.15 7.16 1dfqA1 TYR 1290 HE2 0.13 -0.01 -0.11 -0.04 6.85 6.82 1dfqA1 PHE 1291 H 0.03 0.36 -0.49 -0.55 8.34 7.69 1dfqA1 PHE 1291 HA -0.01 0.04 0.37 -0.75 4.62 4.27 1dfqA1 PHE 1291 HB2 -0.01 0.19 0.10 -0.04 3.15 3.39 1dfqA1 PHE 1291 HB3 -0.02 0.00 0.08 -0.04 3.06 3.08 1dfqA1 PHE 1291 HD2 0.00 0.11 0.09 -0.04 7.28 7.44 1dfqA1 PHE 1291 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 1dfqA1 PHE 1291 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 1dfqA1 ASN 1292 H -0.06 0.71 -0.17 -0.55 8.53 8.47 1dfqA1 ASN 1292 HA -0.09 0.13 0.74 -0.75 4.76 4.79 1dfqA1 ASN 1292 HB2 -0.07 0.01 0.10 -0.04 2.88 2.88 1dfqA1 ASN 1292 HB3 -0.26 0.00 -0.02 -0.04 2.79 2.47 1dfqA1 ASN 1292 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.95 1dfqA1 ASN 1292 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1dfqA1 HIS 1293 H -0.12 0.52 -0.27 -0.55 8.41 8.01 1dfqA1 HIS 1293 HA -0.22 0.21 0.92 -0.75 4.63 4.78 1dfqA1 HIS 1293 HB2 -0.59 0.02 0.05 -0.04 3.26 2.71 1dfqA1 HIS 1293 HB3 -0.31 -0.07 0.18 -0.04 3.20 2.97 1dfqA1 HIS 1293 HD2 -0.17 -0.02 0.00 -0.04 6.97 6.74 1dfqA1 HIS 1293 HE1 -0.60 -0.01 -0.08 -0.04 7.75 7.02 1dfqA1 LEU 1294 H -0.06 0.26 -0.20 -0.55 8.37 7.82 1dfqA1 LEU 1294 HA -0.04 0.04 0.21 -0.75 4.35 3.81 1dfqA1 LEU 1294 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1dfqA1 LEU 1294 HB3 -0.01 0.07 0.03 -0.04 1.64 1.70 1dfqA1 LEU 1294 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1dfqA1 LEU 1294 HD13 0.12 0.00 0.00 -0.04 0.93 1.02 1dfqA1 LEU 1294 HD23 -0.06 -0.04 -0.16 -0.04 0.89 0.59 1dfqA1 LYS 1295 H -0.06 0.03 -0.48 -0.55 8.42 7.36 1dfqA1 LYS 1295 HA -0.03 0.17 0.70 -0.75 4.32 4.41 1dfqA1 LYS 1295 HB2 -0.05 -0.02 -0.07 -0.04 1.87 1.68 1dfqA1 LYS 1295 HB3 -0.03 0.00 0.11 -0.04 1.79 1.84 1dfqA1 LYS 1295 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.32 1dfqA1 LYS 1295 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1dfqA1 LYS 1295 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1dfqA1 LYS 1295 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1dfqA1 LYS 1295 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1dfqA1 LYS 1295 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1dfqA1 ASP 1296 H -0.03 0.48 -0.14 -0.55 8.40 8.16 1dfqA1 ASP 1296 HA -0.01 0.01 0.42 -0.75 4.63 4.30 1dfqA1 ASP 1296 HB2 0.00 0.09 0.02 -0.04 2.71 2.78 1dfqA1 ASP 1296 HB3 0.02 -0.12 0.18 -0.04 2.70 2.74 1dfqA1 LYS 1297 H 0.01 0.03 0.18 -0.55 8.42 8.08 1dfqA1 LYS 1297 HA -0.00 0.20 0.70 -0.75 4.32 4.46 1dfqA1 LYS 1297 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.76 1dfqA1 LYS 1297 HB3 0.01 0.02 0.00 -0.04 1.79 1.77 1dfqA1 LYS 1297 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1dfqA1 LYS 1297 HG3 0.01 -0.06 0.08 -0.04 1.46 1.46 1dfqA1 LYS 1297 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1dfqA1 LYS 1297 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1dfqA1 LYS 1297 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1dfqA1 LYS 1297 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1dfqA1 ILE 1298 H 0.00 0.02 0.11 -0.55 8.25 7.84 1dfqA1 ILE 1298 HA -0.03 0.16 0.72 -0.75 4.18 4.27 1dfqA1 ILE 1298 HB 0.00 -0.07 0.11 -0.04 1.89 1.90 1dfqA1 ILE 1298 HG12 0.00 -0.06 -0.34 -0.04 1.49 1.05 1dfqA1 ILE 1298 HG13 0.00 0.01 -0.05 -0.04 1.21 1.14 1dfqA1 ILE 1298 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1dfqA1 ILE 1298 HD13 -0.01 0.06 -0.03 -0.04 0.88 0.86 1dfqA1 LEU 1299 H -0.08 0.26 0.04 -0.55 8.37 8.05 1dfqA1 LEU 1299 HA 0.05 0.10 0.70 -0.75 4.35 4.45 1dfqA1 LEU 1299 HB2 -0.02 0.11 -0.41 -0.04 1.64 1.27 1dfqA1 LEU 1299 HB3 -0.09 0.00 -0.10 -0.04 1.64 1.42 1dfqA1 LEU 1299 HG 0.06 -0.20 -0.08 -0.04 1.64 1.37 1dfqA1 LEU 1299 HD13 0.10 -0.03 0.08 -0.04 0.93 1.04 1dfqA1 LEU 1299 HD23 -0.02 0.07 -0.20 -0.04 0.89 0.69 1dfqA1 GLY 1300 H 0.18 0.20 0.10 -0.55 8.43 8.37 1dfqA1 GLY 1300 HA2 -0.15 0.07 0.38 -0.51 4.01 3.80 1dfqA1 GLY 1300 HA3 0.15 0.05 0.34 -0.51 4.01 4.04 1dfqA1 CYS 1301 H -0.47 0.01 -0.36 -0.55 8.50 7.14 1dfqA1 CYS 1301 HA -0.40 0.32 0.81 -0.75 4.58 4.56 1dfqA1 CYS 1301 HB2 -0.43 0.03 0.12 -0.04 2.97 2.65 1dfqA1 CYS 1301 HB3 -1.69 -0.07 -0.09 -0.04 2.97 1.07 1dfqA1 ASP 1302 H -0.45 0.30 -0.26 -0.55 8.40 7.44 1dfqA1 ASP 1302 HA -0.17 0.27 0.92 -0.75 4.63 4.89 1dfqA1 ASP 1302 HB2 -0.30 -0.02 0.19 -0.04 2.71 2.53 1dfqA1 ASP 1302 HB3 -0.28 0.01 -0.03 -0.04 2.70 2.36 1dfqA1 TRP 1303 H 0.09 0.72 0.36 -0.55 7.97 8.59 1dfqA1 TRP 1303 HA -0.21 0.13 1.10 -0.75 4.62 4.89 1dfqA1 TRP 1303 HB2 -0.16 -0.00 -0.03 -0.04 3.23 2.99 1dfqA1 TRP 1303 HB3 -0.35 0.03 -0.08 -0.04 3.23 2.79 1dfqA1 TRP 1303 HD1 -0.14 0.10 -0.15 -0.04 7.22 6.99 1dfqA1 TRP 1303 HE1 -0.16 0.31 -0.16 -0.04 10.20 10.15 1dfqA1 TRP 1303 HE3 -0.21 -0.01 -0.39 -0.04 7.59 6.95 1dfqA1 TRP 1303 HZ2 -0.07 -0.02 -0.20 -0.04 7.44 7.11 1dfqA1 TRP 1303 HZ3 -0.09 0.04 -0.27 -0.04 7.13 6.77 1dfqA1 TRP 1303 HH2 -0.04 -0.03 -0.19 -0.04 7.19 6.89 1dfqA1 TYR 1304 H 0.17 0.70 0.36 -0.55 8.29 8.97 1dfqA1 TYR 1304 HA 0.18 0.27 0.90 -0.75 4.56 5.15 1dfqA1 TYR 1304 HB2 0.04 0.21 0.28 -0.04 3.06 3.55 1dfqA1 TYR 1304 HB3 -0.04 -0.03 -0.04 -0.04 2.98 2.83 1dfqA1 TYR 1304 HD2 0.22 0.16 -0.09 -0.04 7.15 7.40 1dfqA1 TYR 1304 HE2 0.21 -0.04 -0.09 -0.04 6.85 6.89 1dfqA1 PHE 1305 H 0.36 0.30 0.09 -0.55 8.34 8.53 1dfqA1 PHE 1305 HA 0.04 0.16 0.69 -0.75 4.62 4.76 1dfqA1 PHE 1305 HB2 -0.24 0.06 0.23 -0.04 3.15 3.16 1dfqA1 PHE 1305 HB3 -0.77 0.00 0.04 -0.04 3.06 2.30 1dfqA1 PHE 1305 HD2 -0.14 0.06 -0.14 -0.04 7.28 7.02 1dfqA1 PHE 1305 HE2 -0.10 -0.03 -0.18 -0.04 7.38 7.02 1dfqA1 PHE 1305 HZ -0.22 -0.03 -0.18 -0.04 7.32 6.85 1dfqA1 VAL 1306 H 0.17 0.92 0.26 -0.55 8.24 9.04 1dfqA1 VAL 1306 HA 0.05 0.17 1.23 -0.75 4.13 4.82 1dfqA1 VAL 1306 HB 0.11 -0.11 0.16 -0.04 2.12 2.23 1dfqA1 VAL 1306 HG13 -0.39 0.02 -0.13 -0.04 0.97 0.43 1dfqA1 VAL 1306 HG23 -0.52 0.05 -0.12 -0.04 0.95 0.33 1dfqA1 PRO 1307 HA 0.19 0.14 0.78 -0.51 4.44 5.04 1dfqA1 PRO 1307 HB2 0.18 0.11 -0.01 -0.04 2.28 2.52 1dfqA1 PRO 1307 HB3 0.09 0.05 0.06 -0.04 2.02 2.17 1dfqA1 PRO 1307 HG2 0.78 0.05 0.02 -0.04 2.03 2.84 1dfqA1 PRO 1307 HG3 0.52 0.01 0.06 -0.04 2.03 2.57 1dfqA1 PRO 1307 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 1dfqA1 PRO 1307 HD3 0.39 0.20 0.25 -0.04 3.65 4.44 1dfqA1 THR 1308 H 0.10 0.09 0.15 -0.55 8.28 8.06 1dfqA1 THR 1308 HA -0.26 0.06 0.25 -0.75 4.39 3.68 1dfqA1 THR 1308 HB -0.39 0.02 0.05 -0.04 4.32 3.96 1dfqA1 THR 1308 HG23 -0.36 0.00 0.05 -0.04 1.22 0.88 1dfqA1 ASP 1309 H 0.23 0.30 0.20 -0.55 8.40 8.58 1dfqA1 ASP 1309 HA 0.04 0.10 0.68 -0.75 4.63 4.70 1dfqA1 ASP 1309 HB2 0.22 0.25 -0.36 -0.04 2.71 2.78 1dfqA1 ASP 1309 HB3 -0.27 -0.03 -0.03 -0.04 2.70 2.33 1dfqA1 GLU 1310 H -0.00 0.19 0.10 -0.55 8.60 8.34 1dfqA1 GLU 1310 HA 0.06 0.11 0.39 -0.75 4.29 4.10 1dfqA1 GLU 1310 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 1dfqA1 GLU 1310 HB3 0.02 0.00 0.08 -0.04 1.99 2.06 1dfqA1 GLU 1310 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1dfqA1 GLU 1310 HG3 0.19 0.05 -0.14 -0.04 2.34 2.40 1dfqA1 GLY 1311 H -0.06 0.04 -0.28 -0.55 8.43 7.59 1dfqA1 GLY 1311 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 1dfqA1 GLY 1311 HA3 -0.16 0.02 0.15 -0.51 4.01 3.51 1dfqA1 TRP 1312 H 0.12 0.41 -0.52 -0.55 7.97 7.43 1dfqA1 TRP 1312 HA -0.09 0.17 0.54 -0.75 4.62 4.49 1dfqA1 TRP 1312 HB2 -0.17 0.07 -0.12 -0.04 3.23 2.98 1dfqA1 TRP 1312 HB3 0.09 -0.04 0.03 -0.04 3.23 3.26 1dfqA1 TRP 1312 HD1 0.05 -0.06 -0.64 -0.04 7.22 6.52 1dfqA1 TRP 1312 HE1 -0.18 -0.19 -0.13 -0.04 10.20 9.66 1dfqA1 TRP 1312 HE3 0.23 0.10 -0.12 -0.04 7.59 7.76 1dfqA1 TRP 1312 HZ2 -0.34 0.04 -0.07 -0.04 7.44 7.02 1dfqA1 TRP 1312 HZ3 0.11 0.27 -0.15 -0.04 7.13 7.31 1dfqA1 TRP 1312 HH2 0.03 -0.17 -0.26 -0.04 7.19 6.74 1dfqA1 THR 1313 H -0.14 0.29 -0.01 -0.55 8.28 7.87 1dfqA1 THR 1313 HA 0.31 0.15 0.79 -0.75 4.39 4.89 1dfqA1 THR 1313 HB -0.05 -0.05 -0.12 -0.04 4.32 4.06 1dfqA1 THR 1313 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 1dfqA1 ASN 1314 H 0.23 0.14 0.06 -0.55 8.53 8.42 1dfqA1 ASN 1314 HA 0.02 0.08 0.34 -0.75 4.76 4.44 1dfqA1 ASN 1314 HB2 0.14 0.04 0.07 -0.04 2.88 3.09 1dfqA1 ASN 1314 HB3 0.20 -0.02 0.00 -0.04 2.79 2.93 1dfqA1 ASN 1314 HD21 0.07 0.46 0.04 -0.04 7.03 7.55 1dfqA1 ASN 1314 HD22 0.15 -0.01 -0.01 -0.04 7.74 7.84 1dfqA1 ASP 1315 H -0.13 0.17 0.07 -0.55 8.40 7.96 1dfqA1 ASP 1315 HA -0.18 0.10 0.31 -0.75 4.63 4.10 1dfqA1 ASP 1315 HB2 -1.54 0.04 0.06 -0.04 2.71 1.22 1dfqA1 ASP 1315 HB3 -0.35 -0.01 0.08 -0.04 2.70 2.38