============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 2 1.000 44.156 19.635 -2.428 -99.200 -91.000 HIS 6 0.900 48.717 24.227 -10.294 -99.200 -91.000 PHE 9 1.000 44.594 8.976 -15.135 -99.200 -91.000 PHE 18 1.000 27.297 9.466 -6.198 -99.200 -91.000 TYR 26 0.840 47.411 20.890 -5.841 -99.200 -91.000 HIS 44 0.900 27.072 9.044 -16.976 -99.200 -91.000 HIS 49 0.900 23.190 10.737 -10.338 -99.200 -91.000 PHE 53 1.000 31.310 13.984 -5.880 -99.200 -91.000 HIS 65 0.900 37.094 6.637 14.281 -99.200 -91.000 TYR 71 0.840 37.215 17.743 2.673 -99.200 -91.000 TYR 76 0.840 34.130 24.613 -5.128 -99.200 -91.000 TYR 85 0.840 47.358 5.955 -3.594 -99.200 -91.000 TYR 88 0.840 49.743 -1.713 1.880 -99.200 -91.000 TYR 94 0.840 46.023 -6.253 2.498 -99.200 -91.000 HIS 98 0.900 48.789 -9.549 0.034 -99.200 -91.000 HIS 104 0.900 40.854 -17.290 11.825 -99.200 -91.000 TYR 110 0.840 42.902 -5.855 8.403 -99.200 -91.000 TYR 120 0.840 33.674 10.212 14.161 -99.200 -91.000 TYR 126 0.840 26.865 12.222 9.073 -99.200 -91.000 HIS 128 0.900 29.166 3.393 4.278 -99.200 -91.000 PHE 149 1.000 31.854 7.688 4.749 -99.200 -91.000 PHE 171 1.000 22.088 -10.970 -3.674 -99.200 -91.000 TRP 172 1.040 27.309 -6.581 1.837 -99.200 -91.000 TRP6 172 1.020 27.655 -7.527 -0.308 -99.200 -91.000 TYR 173 0.840 19.765 -2.057 0.652 -99.200 -91.000 PHE 183 1.000 18.163 1.646 3.260 -99.200 -91.000 TRP 190 1.040 21.182 -7.905 7.341 -99.200 -91.000 TRP6 190 1.020 19.532 -9.417 8.148 -99.200 -91.000 PHE 192 1.000 30.672 -5.573 12.170 -99.200 -91.000 TYR 197 0.840 29.409 -15.223 4.218 -99.200 -91.000 PHE 200 1.000 36.816 -14.450 10.754 -99.200 -91.000 TYR 202 0.840 40.763 -15.911 5.326 -99.200 -91.000 PHE 213 1.000 21.758 -13.684 1.491 -99.200 -91.000 PHE 228 1.000 7.546 -13.468 -3.584 -99.200 -91.000 HIS 229 0.900 11.143 -16.532 -5.115 -99.200 -91.000 TYR 251 0.840 27.482 -19.144 12.124 -99.200 -91.000 TRP 258 1.040 23.853 -11.455 8.957 -99.200 -91.000 TRP6 258 1.020 25.097 -13.441 8.735 -99.200 -91.000 PHE 268 1.000 28.027 -0.597 13.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w1iA1 GLN 843 HA 0.11 -0.07 0.25 -0.75 4.36 3.89 2w1iA1 GLN 843 HB2 0.05 -0.04 -0.02 -0.04 2.15 2.10 2w1iA1 GLN 843 HB3 0.12 0.03 0.00 -0.04 2.02 2.12 2w1iA1 GLN 843 HG2 0.08 0.01 0.06 -0.04 2.40 2.51 2w1iA1 GLN 843 HG3 0.07 -0.02 0.02 -0.04 2.39 2.42 2w1iA1 GLN 843 HE21 0.24 -0.02 0.03 -0.04 6.97 7.18 2w1iA1 GLN 843 HE22 0.14 0.02 0.05 -0.04 7.69 7.86 2w1iA1 PHE 844 H 0.25 0.26 0.18 -0.55 8.34 8.47 2w1iA1 PHE 844 HA -0.25 0.14 0.80 -0.75 4.62 4.55 2w1iA1 PHE 844 HB2 -0.15 0.07 -0.04 -0.04 3.15 2.99 2w1iA1 PHE 844 HB3 -0.28 -0.04 -0.19 -0.04 3.06 2.52 2w1iA1 PHE 844 HD2 -0.64 -0.05 -0.12 -0.04 7.28 6.43 2w1iA1 PHE 844 HE2 -0.24 0.12 -0.18 -0.04 7.38 7.04 2w1iA1 PHE 844 HZ -0.16 0.01 -0.14 -0.04 7.32 6.99 2w1iA1 GLU 845 H 0.50 0.17 0.07 -0.55 8.60 8.80 2w1iA1 GLU 845 HA 0.16 0.16 0.83 -0.75 4.29 4.69 2w1iA1 GLU 845 HB2 0.26 0.09 0.07 -0.04 2.09 2.47 2w1iA1 GLU 845 HB3 0.09 -0.10 0.12 -0.04 1.99 2.06 2w1iA1 GLU 845 HG2 0.08 0.08 0.01 -0.04 2.34 2.46 2w1iA1 GLU 845 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 2w1iA1 GLU 846 H 0.11 0.27 0.17 -0.55 8.60 8.59 2w1iA1 GLU 846 HA 0.10 0.05 0.31 -0.75 4.29 4.00 2w1iA1 GLU 846 HB2 0.06 0.12 0.15 -0.04 2.09 2.38 2w1iA1 GLU 846 HB3 0.03 -0.06 0.07 -0.04 1.99 2.00 2w1iA1 GLU 846 HG2 0.03 0.00 -0.06 -0.04 2.34 2.28 2w1iA1 GLU 846 HG3 0.04 0.02 -0.22 -0.04 2.34 2.14 2w1iA1 ARG 847 H -0.07 0.04 -0.34 -0.55 8.46 7.54 2w1iA1 ARG 847 HA -0.02 0.13 0.29 -0.75 4.34 3.99 2w1iA1 ARG 847 HB2 -0.08 0.04 0.07 -0.04 1.90 1.89 2w1iA1 ARG 847 HB3 -0.09 -0.04 0.05 -0.04 1.80 1.68 2w1iA1 ARG 847 HG2 -0.61 -0.08 -0.07 -0.04 1.67 0.88 2w1iA1 ARG 847 HG3 -0.39 0.05 -0.22 -0.04 1.67 1.07 2w1iA1 ARG 847 HD2 -0.10 0.01 -0.01 -0.04 3.22 3.08 2w1iA1 ARG 847 HD3 -0.15 -0.03 -0.02 -0.04 3.22 2.98 2w1iA1 HIS 848 H -0.06 0.41 -0.19 -0.55 8.41 8.03 2w1iA1 HIS 848 HA -0.06 0.18 0.59 -0.75 4.63 4.58 2w1iA1 HIS 848 HB2 -0.16 0.09 0.03 -0.04 3.26 3.18 2w1iA1 HIS 848 HB3 -0.54 -0.20 -0.10 -0.04 3.20 2.31 2w1iA1 HIS 848 HD2 0.03 -0.04 0.05 -0.04 6.97 6.96 2w1iA1 HIS 848 HE1 -0.03 0.05 0.01 -0.04 7.75 7.73 2w1iA1 LEU 849 H 0.18 0.33 -0.36 -0.55 8.37 7.96 2w1iA1 LEU 849 HA 0.22 0.04 0.45 -0.75 4.35 4.30 2w1iA1 LEU 849 HB2 0.14 0.26 0.08 -0.04 1.64 2.08 2w1iA1 LEU 849 HB3 0.12 -0.05 -0.17 -0.04 1.64 1.50 2w1iA1 LEU 849 HG 0.10 -0.03 -0.23 -0.04 1.64 1.45 2w1iA1 LEU 849 HD13 0.33 -0.01 -0.28 -0.04 0.93 0.93 2w1iA1 LEU 849 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.73 2w1iA1 LYS 850 H 0.09 0.64 0.23 -0.55 8.42 8.83 2w1iA1 LYS 850 HA 0.09 0.13 0.86 -0.75 4.32 4.65 2w1iA1 LYS 850 HB2 0.03 -0.09 0.15 -0.04 1.87 1.93 2w1iA1 LYS 850 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 2w1iA1 LYS 850 HG2 0.05 0.06 -0.27 -0.04 1.46 1.26 2w1iA1 LYS 850 HG3 0.03 0.19 0.07 -0.04 1.46 1.71 2w1iA1 LYS 850 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 2w1iA1 LYS 850 HD3 0.03 0.00 0.02 -0.04 1.68 1.68 2w1iA1 LYS 850 HE2 0.04 0.07 0.02 -0.04 2.99 3.08 2w1iA1 LYS 850 HE3 -0.00 -0.02 0.12 -0.04 2.99 3.05 2w1iA1 PHE 851 H 0.22 0.15 0.06 -0.55 8.34 8.21 2w1iA1 PHE 851 HA 0.01 0.05 0.49 -0.75 4.62 4.41 2w1iA1 PHE 851 HB2 0.01 -0.00 0.02 -0.04 3.15 3.14 2w1iA1 PHE 851 HB3 0.01 0.01 0.04 -0.04 3.06 3.07 2w1iA1 PHE 851 HD2 0.00 0.01 -0.24 -0.04 7.28 7.01 2w1iA1 PHE 851 HE2 0.00 0.00 -0.22 -0.04 7.38 7.13 2w1iA1 PHE 851 HZ 0.00 -0.13 -0.13 -0.04 7.32 7.02 2w1iA1 LEU 852 H -0.68 0.48 0.34 -0.55 8.37 7.97 2w1iA1 LEU 852 HA -0.18 0.16 0.84 -0.75 4.35 4.42 2w1iA1 LEU 852 HB2 -0.31 -0.00 0.09 -0.04 1.64 1.38 2w1iA1 LEU 852 HB3 -0.19 -0.03 0.00 -0.04 1.64 1.38 2w1iA1 LEU 852 HG -0.14 0.00 -0.21 -0.04 1.64 1.25 2w1iA1 LEU 852 HD13 -0.15 -0.01 -0.18 -0.04 0.93 0.55 2w1iA1 LEU 852 HD23 -0.06 0.05 -0.16 -0.04 0.89 0.69 2w1iA1 GLN 853 H -0.66 0.36 0.34 -0.55 8.47 7.96 2w1iA1 GLN 853 HA -0.46 0.10 0.57 -0.75 4.36 3.82 2w1iA1 GLN 853 HB2 -0.07 0.03 0.19 -0.04 2.15 2.26 2w1iA1 GLN 853 HB3 -0.13 0.10 -0.00 -0.04 2.02 1.94 2w1iA1 GLN 853 HG2 -0.20 -0.10 -0.07 -0.04 2.40 1.98 2w1iA1 GLN 853 HG3 -0.13 0.06 -0.11 -0.04 2.39 2.18 2w1iA1 GLN 853 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 2w1iA1 GLN 853 HE22 -0.01 0.07 0.05 -0.04 7.69 7.75 2w1iA1 GLN 854 H 0.14 0.13 0.17 -0.55 8.47 8.37 2w1iA1 GLN 854 HA 0.15 0.05 0.69 -0.75 4.36 4.50 2w1iA1 GLN 854 HB2 0.09 0.04 0.00 -0.04 2.15 2.24 2w1iA1 GLN 854 HB3 0.10 -0.02 0.07 -0.04 2.02 2.13 2w1iA1 GLN 854 HG2 0.31 -0.03 0.09 -0.04 2.40 2.73 2w1iA1 GLN 854 HG3 0.12 0.03 0.02 -0.04 2.39 2.52 2w1iA1 GLN 854 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.88 2w1iA1 GLN 854 HE22 0.11 0.02 -0.04 -0.04 7.69 7.73 2w1iA1 LEU 855 H 0.06 0.55 0.50 -0.55 8.37 8.93 2w1iA1 LEU 855 HA 0.05 0.20 0.82 -0.75 4.35 4.66 2w1iA1 LEU 855 HB2 0.06 0.05 -0.02 -0.04 1.64 1.69 2w1iA1 LEU 855 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 2w1iA1 LEU 855 HG 0.03 -0.12 -0.30 -0.04 1.64 1.21 2w1iA1 LEU 855 HD13 0.16 -0.01 -0.26 -0.04 0.93 0.79 2w1iA1 LEU 855 HD23 0.16 0.04 -0.01 -0.04 0.89 1.04 2w1iA1 GLY 856 H 0.04 0.42 0.41 -0.55 8.43 8.75 2w1iA1 GLY 856 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2w1iA1 GLY 856 HA3 0.02 0.14 0.53 -0.51 4.01 4.19 2w1iA1 LYS 857 H 0.00 0.21 0.20 -0.55 8.42 8.28 2w1iA1 LYS 857 HA -0.00 0.08 0.90 -0.75 4.32 4.54 2w1iA1 LYS 857 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.95 2w1iA1 LYS 857 HB3 -0.02 0.10 0.05 -0.04 1.79 1.88 2w1iA1 LYS 857 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 2w1iA1 LYS 857 HG3 0.00 0.06 0.26 -0.04 1.46 1.74 2w1iA1 LYS 857 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.54 2w1iA1 LYS 857 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2w1iA1 LYS 857 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2w1iA1 LYS 857 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 2w1iA1 GLY 858 H -0.04 0.08 -0.06 -0.55 8.43 7.87 2w1iA1 GLY 858 HA2 -0.08 0.26 0.72 -0.51 4.01 4.40 2w1iA1 GLY 858 HA3 -0.10 0.00 0.25 -0.51 4.01 3.65 2w1iA1 ASN 859 H -0.19 0.18 0.03 -0.55 8.53 8.01 2w1iA1 ASN 859 HA -0.10 0.13 0.50 -0.75 4.76 4.53 2w1iA1 ASN 859 HB2 -0.17 -0.00 0.11 -0.04 2.88 2.78 2w1iA1 ASN 859 HB3 -0.29 -0.00 0.17 -0.04 2.79 2.63 2w1iA1 ASN 859 HD21 -0.01 0.06 -0.03 -0.04 7.03 7.01 2w1iA1 ASN 859 HD22 -0.03 -0.01 -0.15 -0.04 7.74 7.51 2w1iA1 PHE 860 H -0.04 0.60 0.18 -0.55 8.34 8.53 2w1iA1 PHE 860 HA -0.13 0.02 0.31 -0.75 4.62 4.08 2w1iA1 PHE 860 HB2 -0.14 -0.07 0.16 -0.04 3.15 3.06 2w1iA1 PHE 860 HB3 0.00 0.02 -0.17 -0.04 3.06 2.87 2w1iA1 PHE 860 HD2 -0.04 -0.03 -0.26 -0.04 7.28 6.92 2w1iA1 PHE 860 HE2 -0.09 0.05 -0.06 -0.04 7.38 7.23 2w1iA1 PHE 860 HZ 0.19 0.03 -0.12 -0.04 7.32 7.38 2w1iA1 GLY 861 H 0.03 0.01 -0.17 -0.55 8.43 7.75 2w1iA1 GLY 861 HA2 -0.03 0.04 1.01 -0.51 4.01 4.52 2w1iA1 GLY 861 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2w1iA1 SER 862 H -0.03 0.47 0.40 -0.55 8.46 8.76 2w1iA1 SER 862 HA 0.01 0.08 0.65 -0.75 4.49 4.48 2w1iA1 SER 862 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 2w1iA1 SER 862 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2w1iA1 VAL 863 H 0.04 0.73 0.42 -0.55 8.24 8.87 2w1iA1 VAL 863 HA 0.06 0.43 1.23 -0.75 4.13 5.09 2w1iA1 VAL 863 HB 0.04 -0.07 0.11 -0.04 2.12 2.16 2w1iA1 VAL 863 HG13 0.06 0.01 -0.21 -0.04 0.97 0.78 2w1iA1 VAL 863 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.69 2w1iA1 GLU 864 H 0.07 0.88 0.42 -0.55 8.60 9.43 2w1iA1 GLU 864 HA 0.05 0.01 1.16 -0.75 4.29 4.76 2w1iA1 GLU 864 HB2 0.11 -0.01 -0.07 -0.04 2.09 2.08 2w1iA1 GLU 864 HB3 0.09 0.13 -0.05 -0.04 1.99 2.12 2w1iA1 GLU 864 HG2 0.35 -0.03 -0.11 -0.04 2.34 2.51 2w1iA1 GLU 864 HG3 0.14 -0.07 -0.23 -0.04 2.34 2.14 2w1iA1 MET 865 H -0.14 0.72 0.29 -0.55 8.47 8.80 2w1iA1 MET 865 HA -0.12 0.21 0.85 -0.75 4.52 4.71 2w1iA1 MET 865 HB2 -0.14 0.01 0.04 -0.04 2.15 2.02 2w1iA1 MET 865 HB3 -0.27 -0.15 0.24 -0.04 2.03 1.82 2w1iA1 MET 865 HG2 -0.33 0.00 -0.20 -0.04 2.63 2.06 2w1iA1 MET 865 HG3 -0.69 0.04 -0.03 -0.04 2.56 1.85 2w1iA1 MET 865 HE3 -0.26 0.01 -0.08 -0.04 2.10 1.73 2w1iA1 CYS 866 H -0.09 0.67 0.32 -0.55 8.50 8.85 2w1iA1 CYS 866 HA -0.09 0.22 0.95 -0.75 4.58 4.91 2w1iA1 CYS 866 HB2 0.02 -0.01 -0.19 -0.04 2.97 2.74 2w1iA1 CYS 866 HB3 0.06 -0.01 -0.27 -0.04 2.97 2.71 2w1iA1 ARG 867 H 0.01 0.73 0.23 -0.55 8.46 8.88 2w1iA1 ARG 867 HA 0.03 0.25 0.84 -0.75 4.34 4.71 2w1iA1 ARG 867 HB2 -0.03 0.00 -0.09 -0.04 1.90 1.75 2w1iA1 ARG 867 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 2w1iA1 ARG 867 HG2 0.01 -0.17 -0.45 -0.04 1.67 1.02 2w1iA1 ARG 867 HG3 0.01 0.16 -0.45 -0.04 1.67 1.34 2w1iA1 ARG 867 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.03 2w1iA1 ARG 867 HD3 -0.01 -0.16 -0.20 -0.04 3.22 2.80 2w1iA1 TYR 868 H 0.21 0.62 0.08 -0.55 8.29 8.65 2w1iA1 TYR 868 HA 0.12 0.18 0.60 -0.75 4.56 4.70 2w1iA1 TYR 868 HB2 0.24 0.00 -0.00 -0.04 3.06 3.25 2w1iA1 TYR 868 HB3 0.15 -0.01 0.18 -0.04 2.98 3.25 2w1iA1 TYR 868 HD2 0.11 -0.00 -0.15 -0.04 7.15 7.06 2w1iA1 TYR 868 HE2 0.04 0.06 -0.01 -0.04 6.85 6.89 2w1iA1 ASP 869 H -0.16 0.72 0.12 -0.55 8.40 8.53 2w1iA1 ASP 869 HA -0.14 0.06 0.82 -0.75 4.63 4.62 2w1iA1 ASP 869 HB2 -0.03 0.10 -0.29 -0.04 2.71 2.45 2w1iA1 ASP 869 HB3 -0.04 0.15 0.18 -0.04 2.70 2.94 2w1iA1 PRO 870 HA -0.95 0.16 0.41 -0.51 4.44 3.55 2w1iA1 PRO 870 HB2 -0.56 0.07 0.04 -0.04 2.28 1.78 2w1iA1 PRO 870 HB3 -1.05 0.02 0.08 -0.04 2.02 1.03 2w1iA1 PRO 870 HG2 -0.25 0.04 0.00 -0.04 2.03 1.78 2w1iA1 PRO 870 HG3 -0.32 0.10 0.02 -0.04 2.03 1.78 2w1iA1 PRO 870 HD2 -0.22 0.04 0.17 -0.04 3.68 3.62 2w1iA1 PRO 870 HD3 -0.58 0.22 -0.27 -0.04 3.65 2.97 2w1iA1 LEU 871 H -0.18 0.03 -0.24 -0.55 8.37 7.43 2w1iA1 LEU 871 HA -0.10 0.25 0.75 -0.75 4.35 4.49 2w1iA1 LEU 871 HB2 -0.07 -0.12 0.00 -0.04 1.64 1.41 2w1iA1 LEU 871 HB3 -0.06 0.06 0.14 -0.04 1.64 1.74 2w1iA1 LEU 871 HG -0.12 -0.07 -0.05 -0.04 1.64 1.35 2w1iA1 LEU 871 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.83 2w1iA1 LEU 871 HD23 -0.07 0.04 -0.06 -0.04 0.89 0.76 2w1iA1 GLN 872 H -0.10 0.33 -0.33 -0.55 8.47 7.82 2w1iA1 GLN 872 HA -0.03 0.10 0.34 -0.75 4.36 4.01 2w1iA1 GLN 872 HB2 -0.02 0.11 -0.32 -0.04 2.15 1.88 2w1iA1 GLN 872 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 2w1iA1 GLN 872 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 2w1iA1 GLN 872 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 2w1iA1 GLN 872 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 2w1iA1 GLN 872 HE22 0.08 0.07 0.05 -0.04 7.69 7.84 2w1iA1 ASP 873 H -0.04 0.09 -0.98 -0.55 8.40 6.93 2w1iA1 ASP 873 HA -0.02 0.18 0.59 -0.75 4.63 4.63 2w1iA1 ASP 873 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 2w1iA1 ASP 873 HB3 -0.02 0.10 0.08 -0.04 2.70 2.82 2w1iA1 ASN 874 H -0.03 -0.06 -0.45 -0.55 8.53 7.44 2w1iA1 ASN 874 HA -0.02 0.01 0.16 -0.75 4.76 4.15 2w1iA1 ASN 874 HB2 -0.01 0.02 -0.64 -0.04 2.88 2.22 2w1iA1 ASN 874 HB3 -0.01 0.12 0.07 -0.04 2.79 2.92 2w1iA1 ASN 874 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 2w1iA1 ASN 874 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 2w1iA1 THR 875 H -0.02 -0.08 -0.24 -0.55 8.28 7.38 2w1iA1 THR 875 HA -0.01 0.27 0.74 -0.75 4.39 4.64 2w1iA1 THR 875 HB -0.01 0.02 0.07 -0.04 4.32 4.36 2w1iA1 THR 875 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.07 2w1iA1 GLY 876 H -0.02 -0.11 -0.23 -0.55 8.43 7.53 2w1iA1 GLY 876 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 2w1iA1 GLY 876 HA3 -0.01 0.19 0.27 -0.51 4.01 3.96 2w1iA1 GLU 877 H 0.09 0.11 0.19 -0.55 8.60 8.44 2w1iA1 GLU 877 HA 0.06 0.07 0.59 -0.75 4.29 4.25 2w1iA1 GLU 877 HB2 0.09 0.01 0.12 -0.04 2.09 2.27 2w1iA1 GLU 877 HB3 0.17 -0.03 0.17 -0.04 1.99 2.27 2w1iA1 GLU 877 HG2 0.15 -0.09 -0.33 -0.04 2.34 2.02 2w1iA1 GLU 877 HG3 0.09 0.18 -0.24 -0.04 2.34 2.32 2w1iA1 VAL 878 H 0.03 0.14 0.23 -0.55 8.24 8.09 2w1iA1 VAL 878 HA -0.02 0.23 0.92 -0.75 4.13 4.51 2w1iA1 VAL 878 HB -0.05 -0.04 0.16 -0.04 2.12 2.14 2w1iA1 VAL 878 HG13 -0.38 -0.01 -0.16 -0.04 0.97 0.38 2w1iA1 VAL 878 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.83 2w1iA1 VAL 879 H -0.03 0.72 0.41 -0.55 8.24 8.79 2w1iA1 VAL 879 HA 0.06 0.07 0.89 -0.75 4.13 4.40 2w1iA1 VAL 879 HB -0.08 0.10 0.07 -0.04 2.12 2.17 2w1iA1 VAL 879 HG13 0.06 -0.00 -0.30 -0.04 0.97 0.68 2w1iA1 VAL 879 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 2w1iA1 ALA 880 H 0.04 0.80 0.19 -0.55 8.40 8.88 2w1iA1 ALA 880 HA 0.07 0.19 0.91 -0.75 4.34 4.75 2w1iA1 ALA 880 HB3 0.11 -0.03 -0.06 -0.04 1.41 1.39 2w1iA1 VAL 881 H 0.04 0.56 0.31 -0.55 8.24 8.60 2w1iA1 VAL 881 HA -0.01 0.35 1.14 -0.75 4.13 4.86 2w1iA1 VAL 881 HB 0.04 -0.03 0.02 -0.04 2.12 2.10 2w1iA1 VAL 881 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 2w1iA1 VAL 881 HG23 -0.03 -0.01 -0.37 -0.04 0.95 0.50 2w1iA1 LYS 882 H 0.08 0.76 0.37 -0.55 8.42 9.07 2w1iA1 LYS 882 HA 0.09 0.39 1.26 -0.75 4.32 5.31 2w1iA1 LYS 882 HB2 0.14 -0.03 0.01 -0.04 1.87 1.95 2w1iA1 LYS 882 HB3 0.32 -0.06 0.14 -0.04 1.79 2.15 2w1iA1 LYS 882 HG2 0.10 -0.03 -0.20 -0.04 1.46 1.30 2w1iA1 LYS 882 HG3 0.05 0.11 0.09 -0.04 1.46 1.67 2w1iA1 LYS 882 HD2 0.10 -0.03 -0.11 -0.04 1.69 1.61 2w1iA1 LYS 882 HD3 0.34 0.02 -0.09 -0.04 1.68 1.91 2w1iA1 LYS 882 HE2 0.05 0.06 -0.14 -0.04 2.99 2.91 2w1iA1 LYS 882 HE3 0.00 -0.14 -0.11 -0.04 2.99 2.70 2w1iA1 LYS 883 H 0.03 0.57 0.42 -0.55 8.42 8.88 2w1iA1 LYS 883 HA 0.11 0.21 0.86 -0.75 4.32 4.75 2w1iA1 LYS 883 HB2 0.03 0.08 0.02 -0.04 1.87 1.97 2w1iA1 LYS 883 HB3 0.07 0.04 -0.21 -0.04 1.79 1.65 2w1iA1 LYS 883 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.40 2w1iA1 LYS 883 HG3 0.01 0.02 -0.27 -0.04 1.46 1.17 2w1iA1 LYS 883 HD2 0.04 0.05 -0.14 -0.04 1.69 1.60 2w1iA1 LYS 883 HD3 0.07 -0.02 -0.18 -0.04 1.68 1.50 2w1iA1 LYS 883 HE2 0.03 -0.00 -0.12 -0.04 2.99 2.86 2w1iA1 LYS 883 HE3 0.03 -0.06 -0.14 -0.04 2.99 2.78 2w1iA1 LEU 884 H -0.09 0.28 0.15 -0.55 8.37 8.17 2w1iA1 LEU 884 HA -0.25 0.02 0.65 -0.75 4.35 4.02 2w1iA1 LEU 884 HB2 -0.12 0.07 0.13 -0.04 1.64 1.68 2w1iA1 LEU 884 HB3 -0.15 -0.07 -0.23 -0.04 1.64 1.15 2w1iA1 LEU 884 HG -0.45 0.03 -0.12 -0.04 1.64 1.06 2w1iA1 LEU 884 HD13 -1.25 0.01 -0.16 -0.04 0.93 -0.52 2w1iA1 LEU 884 HD23 -0.06 0.03 -0.14 -0.04 0.89 0.68 2w1iA1 GLN 885 H -0.06 0.20 0.25 -0.55 8.47 8.31 2w1iA1 GLN 885 HA 0.03 0.10 0.55 -0.75 4.36 4.29 2w1iA1 GLN 885 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 2w1iA1 GLN 885 HB3 0.09 -0.02 0.10 -0.04 2.02 2.16 2w1iA1 GLN 885 HG2 0.10 -0.01 -0.02 -0.04 2.40 2.43 2w1iA1 GLN 885 HG3 0.16 0.00 0.01 -0.04 2.39 2.53 2w1iA1 GLN 885 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2w1iA1 GLN 885 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.54 2w1iA1 HIS 886 H 0.01 0.18 -0.02 -0.55 8.41 8.03 2w1iA1 HIS 886 HA -0.08 0.21 0.82 -0.75 4.63 4.82 2w1iA1 HIS 886 HB2 -0.24 0.00 0.22 -0.04 3.26 3.20 2w1iA1 HIS 886 HB3 -0.12 -0.03 0.11 -0.04 3.20 3.12 2w1iA1 HIS 886 HD2 -0.05 -0.01 0.01 -0.04 6.97 6.87 2w1iA1 HIS 886 HE1 -0.04 0.02 -0.07 -0.04 7.75 7.62 2w1iA1 SER 887 H -0.05 0.32 -0.12 -0.55 8.46 8.07 2w1iA1 SER 887 HA -0.06 -0.00 0.09 -0.75 4.49 3.77 2w1iA1 SER 887 HB2 -0.03 0.10 0.03 -0.04 3.95 4.01 2w1iA1 SER 887 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 2w1iA1 THR 888 H 0.02 0.61 0.38 -0.55 8.28 8.74 2w1iA1 THR 888 HA 0.03 0.11 0.27 -0.75 4.39 4.06 2w1iA1 THR 888 HB 0.09 -0.44 0.19 -0.04 4.32 4.13 2w1iA1 THR 888 HG23 0.07 0.03 0.14 -0.04 1.22 1.42 2w1iA1 GLU 889 H 0.02 0.14 0.22 -0.55 8.60 8.44 2w1iA1 GLU 889 HA 0.02 0.26 0.87 -0.75 4.29 4.68 2w1iA1 GLU 889 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 2w1iA1 GLU 889 HB3 0.00 -0.01 0.09 -0.04 1.99 2.04 2w1iA1 GLU 889 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 2w1iA1 GLU 889 HG3 0.00 -0.00 0.04 -0.04 2.34 2.33 2w1iA1 GLU 890 H 0.00 0.02 0.09 -0.55 8.60 8.17 2w1iA1 GLU 890 HA -0.05 0.20 0.60 -0.75 4.29 4.29 2w1iA1 GLU 890 HB2 -0.16 -0.07 0.17 -0.04 2.09 1.99 2w1iA1 GLU 890 HB3 -0.14 0.11 0.06 -0.04 1.99 1.98 2w1iA1 GLU 890 HG2 -0.02 -0.11 0.09 -0.04 2.34 2.26 2w1iA1 GLU 890 HG3 -0.03 0.04 0.09 -0.04 2.34 2.39 2w1iA1 HIS 891 H -0.01 0.05 0.01 -0.55 8.41 7.91 2w1iA1 HIS 891 HA -0.19 0.13 0.45 -0.75 4.63 4.26 2w1iA1 HIS 891 HB2 -0.15 -0.05 0.14 -0.04 3.26 3.17 2w1iA1 HIS 891 HB3 -0.42 0.04 -0.00 -0.04 3.20 2.77 2w1iA1 HIS 891 HD2 -0.37 0.04 0.06 -0.04 6.97 6.66 2w1iA1 HIS 891 HE1 -0.02 0.02 0.07 -0.04 7.75 7.77 2w1iA1 LEU 892 H 0.02 0.13 -0.70 -0.55 8.37 7.27 2w1iA1 LEU 892 HA 0.09 0.02 0.41 -0.75 4.35 4.12 2w1iA1 LEU 892 HB2 0.03 0.48 0.12 -0.04 1.64 2.23 2w1iA1 LEU 892 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 2w1iA1 LEU 892 HG 0.07 -0.04 0.04 -0.04 1.64 1.67 2w1iA1 LEU 892 HD13 0.10 -0.05 0.07 -0.04 0.93 1.01 2w1iA1 LEU 892 HD23 0.04 0.08 0.07 -0.04 0.89 1.04 2w1iA1 ARG 893 H -0.00 0.31 -0.39 -0.55 8.46 7.83 2w1iA1 ARG 893 HA 0.02 0.08 0.57 -0.75 4.34 4.25 2w1iA1 ARG 893 HB2 0.00 0.04 0.15 -0.04 1.90 2.05 2w1iA1 ARG 893 HB3 -0.01 0.15 0.21 -0.04 1.80 2.10 2w1iA1 ARG 893 HG2 0.00 0.01 -0.22 -0.04 1.67 1.42 2w1iA1 ARG 893 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 2w1iA1 ARG 893 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2w1iA1 ARG 893 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 2w1iA1 ASP 894 H -0.02 0.34 -0.05 -0.55 8.40 8.13 2w1iA1 ASP 894 HA 0.06 0.10 0.36 -0.75 4.63 4.38 2w1iA1 ASP 894 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 2w1iA1 ASP 894 HB3 0.17 0.12 0.10 -0.04 2.70 3.05 2w1iA1 PHE 895 H 0.12 0.39 -0.39 -0.55 8.34 7.91 2w1iA1 PHE 895 HA 0.20 0.04 0.41 -0.75 4.62 4.52 2w1iA1 PHE 895 HB2 -0.21 0.10 0.07 -0.04 3.15 3.07 2w1iA1 PHE 895 HB3 -0.04 0.08 0.06 -0.04 3.06 3.12 2w1iA1 PHE 895 HD2 0.14 0.02 -0.02 -0.04 7.28 7.39 2w1iA1 PHE 895 HE2 0.08 0.12 -0.13 -0.04 7.38 7.41 2w1iA1 PHE 895 HZ 0.05 -0.03 -0.21 -0.04 7.32 7.10 2w1iA1 GLU 896 H 0.05 0.42 -0.22 -0.55 8.60 8.31 2w1iA1 GLU 896 HA -0.18 0.01 0.57 -0.75 4.29 3.94 2w1iA1 GLU 896 HB2 -0.01 0.11 0.16 -0.04 2.09 2.30 2w1iA1 GLU 896 HB3 -0.00 0.09 0.10 -0.04 1.99 2.14 2w1iA1 GLU 896 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.24 2w1iA1 GLU 896 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.26 2w1iA1 ARG 897 H 0.02 0.52 -0.20 -0.55 8.46 8.25 2w1iA1 ARG 897 HA -0.03 0.03 0.52 -0.75 4.34 4.10 2w1iA1 ARG 897 HB2 0.04 0.11 0.19 -0.04 1.90 2.20 2w1iA1 ARG 897 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.71 2w1iA1 ARG 897 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 2w1iA1 ARG 897 HG3 0.01 0.09 -0.03 -0.04 1.67 1.69 2w1iA1 ARG 897 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2w1iA1 ARG 897 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2w1iA1 GLU 898 H 0.08 0.51 -0.19 -0.55 8.60 8.46 2w1iA1 GLU 898 HA 0.00 0.12 0.43 -0.75 4.29 4.09 2w1iA1 GLU 898 HB2 0.27 0.14 0.07 -0.04 2.09 2.52 2w1iA1 GLU 898 HB3 0.25 0.11 0.16 -0.04 1.99 2.48 2w1iA1 GLU 898 HG2 0.14 -0.02 -0.36 -0.04 2.34 2.06 2w1iA1 GLU 898 HG3 0.14 -0.01 -0.28 -0.04 2.34 2.15 2w1iA1 ILE 899 H -0.14 0.57 -0.14 -0.55 8.25 7.99 2w1iA1 ILE 899 HA -0.10 -0.05 0.38 -0.75 4.18 3.66 2w1iA1 ILE 899 HB -0.19 0.13 0.18 -0.04 1.89 1.96 2w1iA1 ILE 899 HG12 -0.30 -0.08 0.01 -0.04 1.49 1.09 2w1iA1 ILE 899 HG13 -0.54 0.07 0.09 -0.04 1.21 0.79 2w1iA1 ILE 899 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2w1iA1 ILE 899 HD13 -0.66 -0.04 -0.13 -0.04 0.88 0.01 2w1iA1 GLU 900 H -0.11 0.54 -0.28 -0.55 8.60 8.20 2w1iA1 GLU 900 HA -0.17 -0.01 0.29 -0.75 4.29 3.64 2w1iA1 GLU 900 HB2 -0.08 0.10 0.12 -0.04 2.09 2.19 2w1iA1 GLU 900 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.86 2w1iA1 GLU 900 HG2 -0.08 0.02 0.04 -0.04 2.34 2.29 2w1iA1 GLU 900 HG3 -0.04 -0.03 -0.00 -0.04 2.34 2.22 2w1iA1 ILE 901 H -0.17 0.44 -0.31 -0.55 8.25 7.67 2w1iA1 ILE 901 HA -0.24 0.06 0.51 -0.75 4.18 3.75 2w1iA1 ILE 901 HB -0.27 0.14 0.18 -0.04 1.89 1.90 2w1iA1 ILE 901 HG12 -0.96 -0.04 -0.08 -0.04 1.49 0.37 2w1iA1 ILE 901 HG13 -0.28 0.03 -0.02 -0.04 1.21 0.90 2w1iA1 ILE 901 HG23 -0.68 -0.03 -0.21 -0.04 0.93 -0.04 2w1iA1 ILE 901 HD13 -0.25 -0.04 -0.17 -0.04 0.88 0.38 2w1iA1 LEU 902 H -0.21 0.56 -0.03 -0.55 8.37 8.14 2w1iA1 LEU 902 HA -0.38 0.01 0.26 -0.75 4.35 3.48 2w1iA1 LEU 902 HB2 -0.07 -0.06 0.07 -0.04 1.64 1.53 2w1iA1 LEU 902 HB3 -0.04 0.02 0.13 -0.04 1.64 1.70 2w1iA1 LEU 902 HG 0.05 0.06 -0.15 -0.04 1.64 1.56 2w1iA1 LEU 902 HD13 0.05 0.00 -0.06 -0.04 0.93 0.89 2w1iA1 LEU 902 HD23 0.17 -0.03 -0.15 -0.04 0.89 0.84 2w1iA1 LYS 903 H -0.32 0.63 -0.02 -0.55 8.42 8.16 2w1iA1 LYS 903 HA -0.58 -0.06 0.39 -0.75 4.32 3.32 2w1iA1 LYS 903 HB2 -0.82 0.05 0.07 -0.04 1.87 1.13 2w1iA1 LYS 903 HB3 -0.33 0.12 0.03 -0.04 1.79 1.57 2w1iA1 LYS 903 HG2 -0.30 0.01 -0.13 -0.04 1.46 1.00 2w1iA1 LYS 903 HG3 -0.95 -0.07 -0.04 -0.04 1.46 0.36 2w1iA1 LYS 903 HD2 -0.26 0.01 -0.08 -0.04 1.69 1.32 2w1iA1 LYS 903 HD3 -0.15 -0.00 -0.07 -0.04 1.68 1.42 2w1iA1 LYS 903 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2w1iA1 LYS 903 HE3 -0.14 -0.02 -0.07 -0.04 2.99 2.71 2w1iA1 SER 904 H -0.14 0.37 -0.56 -0.55 8.46 7.59 2w1iA1 SER 904 HA -0.03 0.01 0.44 -0.75 4.49 4.15 2w1iA1 SER 904 HB2 0.01 -0.12 0.17 -0.04 3.95 3.97 2w1iA1 SER 904 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 2w1iA1 LEU 905 H -0.03 0.65 -0.46 -0.55 8.37 7.98 2w1iA1 LEU 905 HA 0.21 0.07 0.89 -0.75 4.35 4.77 2w1iA1 LEU 905 HB2 -0.09 0.16 0.19 -0.04 1.64 1.86 2w1iA1 LEU 905 HB3 0.15 -0.13 -0.08 -0.04 1.64 1.54 2w1iA1 LEU 905 HG -0.01 0.24 -0.19 -0.04 1.64 1.64 2w1iA1 LEU 905 HD13 -0.50 -0.06 -0.15 -0.04 0.93 0.18 2w1iA1 LEU 905 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.82 2w1iA1 GLN 906 H 0.38 0.21 0.05 -0.55 8.47 8.56 2w1iA1 GLN 906 HA 0.05 0.18 0.94 -0.75 4.36 4.78 2w1iA1 GLN 906 HB2 0.08 -0.01 0.13 -0.04 2.15 2.31 2w1iA1 GLN 906 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.92 2w1iA1 GLN 906 HG2 0.05 -0.04 -0.02 -0.04 2.40 2.35 2w1iA1 GLN 906 HG3 0.07 0.16 -0.41 -0.04 2.39 2.17 2w1iA1 GLN 906 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.89 2w1iA1 GLN 906 HE22 0.05 0.07 -0.02 -0.04 7.69 7.75 2w1iA1 HIS 907 H 0.01 0.45 0.11 -0.55 8.41 8.44 2w1iA1 HIS 907 HA -0.30 0.09 0.71 -0.75 4.63 4.38 2w1iA1 HIS 907 HB2 -1.19 0.12 -0.36 -0.04 3.26 1.79 2w1iA1 HIS 907 HB3 -0.19 0.01 -0.11 -0.04 3.20 2.86 2w1iA1 HIS 907 HD2 -0.67 0.06 0.01 -0.04 6.97 6.32 2w1iA1 HIS 907 HE1 -0.04 0.02 -0.13 -0.04 7.75 7.56 2w1iA1 ASP 908 H -0.45 0.18 0.12 -0.55 8.40 7.71 2w1iA1 ASP 908 HA -0.04 0.09 0.34 -0.75 4.63 4.26 2w1iA1 ASP 908 HB2 -0.19 -0.02 0.10 -0.04 2.71 2.55 2w1iA1 ASP 908 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 2w1iA1 ASN 909 H 0.63 0.01 -0.58 -0.55 8.53 8.04 2w1iA1 ASN 909 HA 0.08 0.30 0.85 -0.75 4.76 5.24 2w1iA1 ASN 909 HB2 0.12 -0.07 0.08 -0.04 2.88 2.97 2w1iA1 ASN 909 HB3 0.07 0.00 0.20 -0.04 2.79 3.02 2w1iA1 ASN 909 HD21 0.06 -0.06 -0.00 -0.04 7.03 6.99 2w1iA1 ASN 909 HD22 0.06 0.44 0.12 -0.04 7.74 8.31 2w1iA1 ILE 910 H 0.12 0.61 -0.28 -0.55 8.25 8.15 2w1iA1 ILE 910 HA 0.18 0.12 0.85 -0.75 4.18 4.57 2w1iA1 ILE 910 HB 0.14 -0.04 0.04 -0.04 1.89 1.98 2w1iA1 ILE 910 HG12 0.35 0.01 0.01 -0.04 1.49 1.82 2w1iA1 ILE 910 HG13 0.09 -0.06 -0.44 -0.04 1.21 0.76 2w1iA1 ILE 910 HG23 0.17 0.07 -0.11 -0.04 0.93 1.02 2w1iA1 ILE 910 HD13 0.20 0.03 -0.09 -0.04 0.88 0.99 2w1iA1 VAL 911 H 0.15 0.30 0.01 -0.55 8.24 8.14 2w1iA1 VAL 911 HA 0.06 -0.05 0.28 -0.75 4.13 3.66 2w1iA1 VAL 911 HB 0.07 -0.03 -0.06 -0.04 2.12 2.06 2w1iA1 VAL 911 HG13 0.19 0.01 -0.08 -0.04 0.97 1.05 2w1iA1 VAL 911 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 2w1iA1 LYS 912 H 0.05 0.00 0.16 -0.55 8.42 8.07 2w1iA1 LYS 912 HA 0.08 0.24 0.62 -0.75 4.32 4.50 2w1iA1 LYS 912 HB2 0.03 -0.17 0.12 -0.04 1.87 1.81 2w1iA1 LYS 912 HB3 0.05 0.16 -0.03 -0.04 1.79 1.92 2w1iA1 LYS 912 HG2 0.04 0.08 0.05 -0.04 1.46 1.58 2w1iA1 LYS 912 HG3 0.03 -0.03 0.05 -0.04 1.46 1.48 2w1iA1 LYS 912 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 2w1iA1 LYS 912 HD3 0.03 0.05 -0.00 -0.04 1.68 1.71 2w1iA1 LYS 912 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 2w1iA1 LYS 912 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2w1iA1 TYR 913 H 0.18 0.30 0.19 -0.55 8.29 8.40 2w1iA1 TYR 913 HA -0.02 0.06 0.82 -0.75 4.56 4.67 2w1iA1 TYR 913 HB2 -0.03 -0.03 -0.08 -0.04 3.06 2.88 2w1iA1 TYR 913 HB3 -0.01 0.13 0.09 -0.04 2.98 3.15 2w1iA1 TYR 913 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 2w1iA1 TYR 913 HE2 -0.04 0.01 -0.13 -0.04 6.85 6.66 2w1iA1 LYS 914 H -0.52 0.50 0.33 -0.55 8.42 8.17 2w1iA1 LYS 914 HA -0.19 0.23 0.97 -0.75 4.32 4.57 2w1iA1 LYS 914 HB2 -0.36 -0.01 -0.26 -0.04 1.87 1.19 2w1iA1 LYS 914 HB3 -0.08 -0.01 -0.12 -0.04 1.79 1.54 2w1iA1 LYS 914 HG2 -0.02 0.08 -0.15 -0.04 1.46 1.32 2w1iA1 LYS 914 HG3 -0.08 -0.10 -0.34 -0.04 1.46 0.90 2w1iA1 LYS 914 HD2 -0.05 0.00 -0.30 -0.04 1.69 1.31 2w1iA1 LYS 914 HD3 0.11 0.02 -0.13 -0.04 1.68 1.63 2w1iA1 LYS 914 HE2 0.03 0.02 -0.08 -0.04 2.99 2.91 2w1iA1 LYS 914 HE3 0.03 -0.07 -0.06 -0.04 2.99 2.85 2w1iA1 GLY 915 H -0.96 0.29 0.31 -0.55 8.43 7.53 2w1iA1 GLY 915 HA2 -0.20 0.08 0.40 -0.51 4.01 3.77 2w1iA1 GLY 915 HA3 -0.07 0.10 0.43 -0.51 4.01 3.96 2w1iA1 VAL 916 H 0.03 0.22 0.26 -0.55 8.24 8.20 2w1iA1 VAL 916 HA -0.17 0.34 1.11 -0.75 4.13 4.66 2w1iA1 VAL 916 HB -0.44 0.02 0.10 -0.04 2.12 1.76 2w1iA1 VAL 916 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2w1iA1 VAL 916 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 2w1iA1 CYS 917 H -0.20 0.39 0.37 -0.55 8.50 8.51 2w1iA1 CYS 917 HA -0.00 0.21 0.88 -0.75 4.58 4.92 2w1iA1 CYS 917 HB2 -0.04 -0.05 0.08 -0.04 2.97 2.93 2w1iA1 CYS 917 HB3 0.02 0.05 -0.03 -0.04 2.97 2.97 2w1iA1 TYR 918 H 0.18 0.14 0.18 -0.55 8.29 8.24 2w1iA1 TYR 918 HA 0.03 0.40 0.96 -0.75 4.56 5.20 2w1iA1 TYR 918 HB2 0.03 -0.04 0.06 -0.04 3.06 3.07 2w1iA1 TYR 918 HB3 0.02 0.04 0.02 -0.04 2.98 3.02 2w1iA1 TYR 918 HD2 0.03 0.04 -0.05 -0.04 7.15 7.12 2w1iA1 TYR 918 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 2w1iA1 SER 919 H 0.16 0.30 0.04 -0.55 8.46 8.42 2w1iA1 SER 919 HA 0.07 0.12 0.51 -0.75 4.49 4.43 2w1iA1 SER 919 HB2 0.04 -0.06 -0.02 -0.04 3.95 3.87 2w1iA1 SER 919 HB3 0.06 0.10 0.17 -0.04 3.93 4.23 2w1iA1 ASN 924 HA 0.07 -0.07 0.30 -0.75 4.76 4.31 2w1iA1 ASN 924 HB2 0.04 0.00 0.07 -0.04 2.88 2.95 2w1iA1 ASN 924 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.76 2w1iA1 ASN 924 HD21 0.08 -0.09 0.12 -0.04 7.03 7.09 2w1iA1 ASN 924 HD22 0.09 0.21 -0.08 -0.04 7.74 7.93 2w1iA1 LEU 925 H 0.11 0.07 0.18 -0.55 8.37 8.19 2w1iA1 LEU 925 HA -0.11 0.39 0.91 -0.75 4.35 4.79 2w1iA1 LEU 925 HB2 0.04 -0.08 0.04 -0.04 1.64 1.60 2w1iA1 LEU 925 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 2w1iA1 LEU 925 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 2w1iA1 LEU 925 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 2w1iA1 LEU 925 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.68 2w1iA1 LYS 926 H -0.11 0.38 0.40 -0.55 8.42 8.52 2w1iA1 LYS 926 HA 0.21 0.23 0.83 -0.75 4.32 4.84 2w1iA1 LYS 926 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.79 2w1iA1 LYS 926 HB3 0.04 0.05 -0.00 -0.04 1.79 1.84 2w1iA1 LYS 926 HG2 0.09 0.15 -0.18 -0.04 1.46 1.47 2w1iA1 LYS 926 HG3 0.03 0.02 -0.25 -0.04 1.46 1.23 2w1iA1 LYS 926 HD2 0.06 0.00 -0.15 -0.04 1.69 1.55 2w1iA1 LYS 926 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.55 2w1iA1 LYS 926 HE2 0.04 0.01 -0.14 -0.04 2.99 2.86 2w1iA1 LYS 926 HE3 0.04 -0.03 -0.12 -0.04 2.99 2.84 2w1iA1 LEU 927 H 0.20 0.51 0.28 -0.55 8.37 8.82 2w1iA1 LEU 927 HA -0.10 0.20 0.88 -0.75 4.35 4.58 2w1iA1 LEU 927 HB2 -0.15 0.01 0.05 -0.04 1.64 1.51 2w1iA1 LEU 927 HB3 0.20 -0.12 0.18 -0.04 1.64 1.86 2w1iA1 LEU 927 HG 0.06 -0.02 -0.25 -0.04 1.64 1.38 2w1iA1 LEU 927 HD13 0.10 0.04 0.07 -0.04 0.93 1.09 2w1iA1 LEU 927 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 2w1iA1 ILE 928 H -0.24 0.66 0.36 -0.55 8.25 8.48 2w1iA1 ILE 928 HA -0.21 0.26 1.01 -0.75 4.18 4.48 2w1iA1 ILE 928 HB -0.75 -0.11 -0.01 -0.04 1.89 0.99 2w1iA1 ILE 928 HG12 -0.39 0.04 -0.38 -0.04 1.49 0.72 2w1iA1 ILE 928 HG13 -0.98 -0.01 -0.28 -0.04 1.21 -0.10 2w1iA1 ILE 928 HG23 -0.85 0.01 -0.16 -0.04 0.93 -0.10 2w1iA1 ILE 928 HD13 -0.21 0.01 -0.35 -0.04 0.88 0.29 2w1iA1 MET 929 H -0.12 0.77 0.34 -0.55 8.47 8.92 2w1iA1 MET 929 HA -0.10 0.13 0.99 -0.75 4.52 4.79 2w1iA1 MET 929 HB2 0.01 -0.07 -0.10 -0.04 2.15 1.96 2w1iA1 MET 929 HB3 0.02 0.10 0.01 -0.04 2.03 2.12 2w1iA1 MET 929 HG2 0.05 0.10 -0.14 -0.04 2.63 2.60 2w1iA1 MET 929 HG3 0.01 -0.10 -0.62 -0.04 2.56 1.80 2w1iA1 MET 929 HE3 0.06 -0.01 -0.24 -0.04 2.10 1.88 2w1iA1 GLU 930 H -0.00 0.40 0.15 -0.55 8.60 8.60 2w1iA1 GLU 930 HA 0.04 0.06 0.53 -0.75 4.29 4.16 2w1iA1 GLU 930 HB2 0.03 0.09 0.04 -0.04 2.09 2.22 2w1iA1 GLU 930 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 2w1iA1 GLU 930 HG2 0.03 0.05 0.17 -0.04 2.34 2.54 2w1iA1 GLU 930 HG3 0.01 -0.02 -0.20 -0.04 2.34 2.10 2w1iA1 TYR 931 H 0.16 0.23 0.23 -0.55 8.29 8.37 2w1iA1 TYR 931 HA 0.00 0.06 0.69 -0.75 4.56 4.56 2w1iA1 TYR 931 HB2 -0.00 -0.05 -0.29 -0.04 3.06 2.67 2w1iA1 TYR 931 HB3 0.01 0.11 0.04 -0.04 2.98 3.10 2w1iA1 TYR 931 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 2w1iA1 TYR 931 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 2w1iA1 LEU 932 H -0.35 0.17 0.00 -0.55 8.37 7.65 2w1iA1 LEU 932 HA -0.19 0.23 0.80 -0.75 4.35 4.45 2w1iA1 LEU 932 HB2 -0.15 -0.07 0.02 -0.04 1.64 1.39 2w1iA1 LEU 932 HB3 -0.12 0.11 -0.22 -0.04 1.64 1.36 2w1iA1 LEU 932 HG -0.06 0.04 -0.29 -0.04 1.64 1.28 2w1iA1 LEU 932 HD13 -0.05 -0.03 -0.25 -0.04 0.93 0.56 2w1iA1 LEU 932 HD23 -0.05 0.04 -0.21 -0.04 0.89 0.64 2w1iA1 PRO 933 HA -0.52 0.04 0.13 -0.51 4.44 3.58 2w1iA1 PRO 933 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.21 2w1iA1 PRO 933 HB3 0.13 0.01 0.07 -0.04 2.02 2.18 2w1iA1 PRO 933 HG2 0.35 0.13 0.11 -0.04 2.03 2.58 2w1iA1 PRO 933 HG3 0.13 0.01 0.09 -0.04 2.03 2.22 2w1iA1 PRO 933 HD2 -0.02 0.17 0.29 -0.04 3.68 4.07 2w1iA1 PRO 933 HD3 -0.08 0.22 0.16 -0.04 3.65 3.91 2w1iA1 TYR 934 H 0.12 0.31 -0.29 -0.55 8.29 7.87 2w1iA1 TYR 934 HA 0.02 0.12 0.53 -0.75 4.56 4.48 2w1iA1 TYR 934 HB2 -0.20 0.37 -0.13 -0.04 3.06 3.06 2w1iA1 TYR 934 HB3 -0.17 -0.08 -0.01 -0.04 2.98 2.68 2w1iA1 TYR 934 HD2 0.09 0.02 -0.07 -0.04 7.15 7.16 2w1iA1 TYR 934 HE2 0.06 0.01 0.01 -0.04 6.85 6.90 2w1iA1 GLY 935 H -0.05 0.27 -0.16 -0.55 8.43 7.94 2w1iA1 GLY 935 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 2w1iA1 GLY 935 HA3 0.04 0.08 0.39 -0.51 4.01 4.00 2w1iA1 SER 936 H 0.02 0.10 0.17 -0.55 8.46 8.20 2w1iA1 SER 936 HA -0.03 0.22 0.56 -0.75 4.49 4.49 2w1iA1 SER 936 HB2 -0.02 0.12 0.19 -0.04 3.95 4.21 2w1iA1 SER 936 HB3 -0.00 0.07 0.16 -0.04 3.93 4.11 2w1iA1 LEU 937 H -0.04 0.95 0.39 -0.55 8.37 9.13 2w1iA1 LEU 937 HA -0.00 0.07 0.37 -0.75 4.35 4.04 2w1iA1 LEU 937 HB2 -0.09 0.15 0.02 -0.04 1.64 1.68 2w1iA1 LEU 937 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.64 2w1iA1 LEU 937 HG -0.27 0.03 -0.11 -0.04 1.64 1.25 2w1iA1 LEU 937 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 2w1iA1 LEU 937 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2w1iA1 ARG 938 H 0.02 0.27 -0.31 -0.55 8.46 7.89 2w1iA1 ARG 938 HA 0.07 0.07 0.23 -0.75 4.34 3.95 2w1iA1 ARG 938 HB2 0.04 -0.17 -0.24 -0.04 1.90 1.48 2w1iA1 ARG 938 HB3 0.03 0.03 -0.06 -0.04 1.80 1.76 2w1iA1 ARG 938 HG2 0.06 0.10 -0.16 -0.04 1.67 1.63 2w1iA1 ARG 938 HG3 0.09 -0.00 -0.01 -0.04 1.67 1.71 2w1iA1 ARG 938 HD2 0.08 -0.10 -0.01 -0.04 3.22 3.15 2w1iA1 ARG 938 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2w1iA1 ASP 939 H 0.06 0.09 -0.38 -0.55 8.40 7.63 2w1iA1 ASP 939 HA 0.04 0.10 0.46 -0.75 4.63 4.48 2w1iA1 ASP 939 HB2 0.07 0.09 0.08 -0.04 2.71 2.91 2w1iA1 ASP 939 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 2w1iA1 TYR 940 H 0.20 0.48 -0.12 -0.55 8.29 8.30 2w1iA1 TYR 940 HA 0.12 0.05 0.39 -0.75 4.56 4.36 2w1iA1 TYR 940 HB2 0.10 0.24 0.03 -0.04 3.06 3.38 2w1iA1 TYR 940 HB3 0.05 -0.02 0.09 -0.04 2.98 3.06 2w1iA1 TYR 940 HD2 0.20 0.05 -0.13 -0.04 7.15 7.23 2w1iA1 TYR 940 HE2 0.27 -0.01 -0.09 -0.04 6.85 6.98 2w1iA1 LEU 941 H 0.22 0.60 -0.12 -0.55 8.37 8.52 2w1iA1 LEU 941 HA 0.13 0.04 0.37 -0.75 4.35 4.13 2w1iA1 LEU 941 HB2 0.20 -0.02 0.02 -0.04 1.64 1.80 2w1iA1 LEU 941 HB3 0.12 0.06 -0.05 -0.04 1.64 1.73 2w1iA1 LEU 941 HG 0.19 -0.00 -0.14 -0.04 1.64 1.65 2w1iA1 LEU 941 HD13 0.21 0.00 -0.02 -0.04 0.93 1.08 2w1iA1 LEU 941 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2w1iA1 GLN 942 H 0.07 0.28 -0.36 -0.55 8.47 7.91 2w1iA1 GLN 942 HA 0.05 0.17 0.38 -0.75 4.36 4.21 2w1iA1 GLN 942 HB2 0.05 0.14 0.16 -0.04 2.15 2.46 2w1iA1 GLN 942 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 2w1iA1 GLN 942 HG2 0.00 -0.03 -0.13 -0.04 2.40 2.20 2w1iA1 GLN 942 HG3 0.02 0.07 0.04 -0.04 2.39 2.48 2w1iA1 GLN 942 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.85 2w1iA1 GLN 942 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2w1iA1 LYS 943 H -0.05 0.49 -0.18 -0.55 8.42 8.12 2w1iA1 LYS 943 HA -0.12 0.03 0.46 -0.75 4.32 3.93 2w1iA1 LYS 943 HB2 -0.15 0.01 0.12 -0.04 1.87 1.81 2w1iA1 LYS 943 HB3 -0.39 0.03 0.16 -0.04 1.79 1.55 2w1iA1 LYS 943 HG2 -0.34 0.01 -0.13 -0.04 1.46 0.96 2w1iA1 LYS 943 HG3 -0.19 -0.05 0.02 -0.04 1.46 1.19 2w1iA1 LYS 943 HD2 -1.25 0.03 -0.05 -0.04 1.69 0.39 2w1iA1 LYS 943 HD3 -0.46 -0.04 -0.06 -0.04 1.68 1.08 2w1iA1 LYS 943 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.82 2w1iA1 LYS 943 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.81 2w1iA1 HIS 944 H -0.18 0.52 -0.08 -0.55 8.41 8.13 2w1iA1 HIS 944 HA -0.10 0.10 0.51 -0.75 4.63 4.38 2w1iA1 HIS 944 HB2 -0.38 0.14 0.07 -0.04 3.26 3.05 2w1iA1 HIS 944 HB3 -0.18 -0.09 0.09 -0.04 3.20 2.98 2w1iA1 HIS 944 HD2 -1.00 0.11 0.07 -0.04 6.97 6.10 2w1iA1 HIS 944 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 2w1iA1 LYS 945 H -0.02 0.24 -0.79 -0.55 8.42 7.29 2w1iA1 LYS 945 HA 0.00 0.07 0.43 -0.75 4.32 4.06 2w1iA1 LYS 945 HB2 -0.06 0.05 0.03 -0.04 1.87 1.85 2w1iA1 LYS 945 HB3 -0.14 -0.10 -0.06 -0.04 1.79 1.45 2w1iA1 LYS 945 HG2 -0.00 -0.08 0.11 -0.04 1.46 1.45 2w1iA1 LYS 945 HG3 0.04 0.20 0.18 -0.04 1.46 1.83 2w1iA1 LYS 945 HD2 -0.02 0.12 0.11 -0.04 1.69 1.85 2w1iA1 LYS 945 HD3 -0.03 -0.14 0.04 -0.04 1.68 1.51 2w1iA1 LYS 945 HE2 0.04 0.18 0.06 -0.04 2.99 3.23 2w1iA1 LYS 945 HE3 0.01 -0.15 0.04 -0.04 2.99 2.84 2w1iA1 GLU 946 H -0.58 0.17 0.17 -0.55 8.60 7.82 2w1iA1 GLU 946 HA -0.81 0.10 0.40 -0.75 4.29 3.22 2w1iA1 GLU 946 HB2 -0.67 0.01 -0.08 -0.04 2.09 1.31 2w1iA1 GLU 946 HB3 -0.28 0.12 -0.42 -0.04 1.99 1.36 2w1iA1 GLU 946 HG2 -0.19 -0.02 -0.06 -0.04 2.34 2.03 2w1iA1 GLU 946 HG3 -0.18 -0.00 -0.14 -0.04 2.34 1.98 2w1iA1 ARG 947 H -0.10 1.28 0.39 -0.55 8.46 9.47 2w1iA1 ARG 947 HA -0.05 -0.00 0.70 -0.75 4.34 4.23 2w1iA1 ARG 947 HB2 -0.01 0.28 0.09 -0.04 1.90 2.22 2w1iA1 ARG 947 HB3 -0.02 -0.13 0.12 -0.04 1.80 1.73 2w1iA1 ARG 947 HG2 -0.03 -0.09 0.09 -0.04 1.67 1.59 2w1iA1 ARG 947 HG3 -0.05 0.10 0.10 -0.04 1.67 1.77 2w1iA1 ARG 947 HD2 0.00 -0.08 0.04 -0.04 3.22 3.14 2w1iA1 ARG 947 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 2w1iA1 ILE 948 H -0.00 0.16 -0.42 -0.55 8.25 7.43 2w1iA1 ILE 948 HA 0.04 0.06 0.71 -0.75 4.18 4.24 2w1iA1 ILE 948 HB 0.22 -0.04 0.06 -0.04 1.89 2.09 2w1iA1 ILE 948 HG12 0.15 -0.01 -0.04 -0.04 1.49 1.54 2w1iA1 ILE 948 HG13 0.04 0.12 -0.19 -0.04 1.21 1.13 2w1iA1 ILE 948 HG23 0.12 0.00 -0.12 -0.04 0.93 0.89 2w1iA1 ILE 948 HD13 0.14 -0.00 -0.15 -0.04 0.88 0.83 2w1iA1 ASP 949 H 0.01 0.13 -0.05 -0.55 8.40 7.94 2w1iA1 ASP 949 HA 0.04 0.27 0.47 -0.75 4.63 4.65 2w1iA1 ASP 949 HB2 -0.03 -0.08 0.19 -0.04 2.71 2.75 2w1iA1 ASP 949 HB3 -0.02 0.16 0.08 -0.04 2.70 2.88 2w1iA1 HIS 950 H 0.03 0.22 0.18 -0.55 8.41 8.29 2w1iA1 HIS 950 HA -0.02 0.11 0.45 -0.75 4.63 4.41 2w1iA1 HIS 950 HB2 0.10 0.00 0.12 -0.04 3.26 3.44 2w1iA1 HIS 950 HB3 0.20 0.00 0.03 -0.04 3.20 3.40 2w1iA1 HIS 950 HD2 0.14 -0.04 0.07 -0.04 6.97 7.10 2w1iA1 HIS 950 HE1 0.29 0.10 0.03 -0.04 7.75 8.12 2w1iA1 ILE 951 H 0.07 0.12 -0.10 -0.55 8.25 7.79 2w1iA1 ILE 951 HA 0.04 0.09 0.44 -0.75 4.18 4.00 2w1iA1 ILE 951 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 2w1iA1 ILE 951 HG12 0.01 0.09 -0.02 -0.04 1.49 1.53 2w1iA1 ILE 951 HG13 0.04 -0.02 0.00 -0.04 1.21 1.20 2w1iA1 ILE 951 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 2w1iA1 ILE 951 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 2w1iA1 LYS 952 H -0.04 0.14 -0.47 -0.55 8.42 7.50 2w1iA1 LYS 952 HA -0.27 0.09 0.44 -0.75 4.32 3.83 2w1iA1 LYS 952 HB2 -0.09 0.11 0.04 -0.04 1.87 1.89 2w1iA1 LYS 952 HB3 -0.36 0.03 -0.10 -0.04 1.79 1.32 2w1iA1 LYS 952 HG2 -0.08 -0.07 -0.04 -0.04 1.46 1.23 2w1iA1 LYS 952 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2w1iA1 LYS 952 HD2 -0.13 0.12 0.03 -0.04 1.69 1.66 2w1iA1 LYS 952 HD3 -0.32 -0.08 0.04 -0.04 1.68 1.28 2w1iA1 LYS 952 HE2 -0.01 0.03 -0.15 -0.04 2.99 2.82 2w1iA1 LYS 952 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 2w1iA1 LEU 953 H -0.13 0.45 -0.04 -0.55 8.37 8.10 2w1iA1 LEU 953 HA -0.15 0.02 0.34 -0.75 4.35 3.81 2w1iA1 LEU 953 HB2 -0.39 0.04 0.10 -0.04 1.64 1.35 2w1iA1 LEU 953 HB3 -0.50 -0.04 -0.02 -0.04 1.64 1.04 2w1iA1 LEU 953 HG -0.16 0.15 -0.07 -0.04 1.64 1.52 2w1iA1 LEU 953 HD13 -1.13 -0.01 -0.12 -0.04 0.93 -0.37 2w1iA1 LEU 953 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.67 2w1iA1 LEU 954 H -0.02 0.57 -0.33 -0.55 8.37 8.05 2w1iA1 LEU 954 HA 0.10 -0.01 0.39 -0.75 4.35 4.07 2w1iA1 LEU 954 HB2 0.05 0.14 0.06 -0.04 1.64 1.85 2w1iA1 LEU 954 HB3 0.07 -0.02 0.01 -0.04 1.64 1.65 2w1iA1 LEU 954 HG 0.21 0.14 0.02 -0.04 1.64 1.97 2w1iA1 LEU 954 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.87 2w1iA1 LEU 954 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.95 2w1iA1 GLN 955 H -0.11 0.38 -0.25 -0.55 8.47 7.95 2w1iA1 GLN 955 HA 0.01 0.02 0.59 -0.75 4.36 4.23 2w1iA1 GLN 955 HB2 -0.08 0.10 0.16 -0.04 2.15 2.29 2w1iA1 GLN 955 HB3 -0.27 0.12 0.18 -0.04 2.02 2.00 2w1iA1 GLN 955 HG2 0.05 -0.03 -0.14 -0.04 2.40 2.23 2w1iA1 GLN 955 HG3 0.01 -0.04 0.06 -0.04 2.39 2.37 2w1iA1 GLN 955 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 2w1iA1 GLN 955 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2w1iA1 TYR 956 H -0.23 0.63 -0.10 -0.55 8.29 8.04 2w1iA1 TYR 956 HA 0.02 0.00 0.41 -0.75 4.56 4.24 2w1iA1 TYR 956 HB2 0.01 0.14 0.10 -0.04 3.06 3.27 2w1iA1 TYR 956 HB3 0.02 -0.08 -0.05 -0.04 2.98 2.82 2w1iA1 TYR 956 HD2 0.00 -0.06 -0.15 -0.04 7.15 6.91 2w1iA1 TYR 956 HE2 0.05 0.02 -0.14 -0.04 6.85 6.74 2w1iA1 THR 957 H 0.14 0.73 -0.04 -0.55 8.28 8.56 2w1iA1 THR 957 HA 0.24 -0.02 0.35 -0.75 4.39 4.21 2w1iA1 THR 957 HB 0.16 0.05 0.16 -0.04 4.32 4.65 2w1iA1 THR 957 HG23 0.33 -0.02 -0.16 -0.04 1.22 1.34 2w1iA1 SER 958 H 0.13 0.69 -0.21 -0.55 8.46 8.52 2w1iA1 SER 958 HA 0.11 -0.05 0.36 -0.75 4.49 4.16 2w1iA1 SER 958 HB2 0.07 0.03 0.10 -0.04 3.95 4.11 2w1iA1 SER 958 HB3 0.08 0.17 0.19 -0.04 3.93 4.32 2w1iA1 GLN 959 H 0.13 0.53 -0.31 -0.55 8.47 8.27 2w1iA1 GLN 959 HA 0.09 -0.05 0.34 -0.75 4.36 3.99 2w1iA1 GLN 959 HB2 0.14 0.10 0.22 -0.04 2.15 2.57 2w1iA1 GLN 959 HB3 0.08 0.02 0.05 -0.04 2.02 2.13 2w1iA1 GLN 959 HG2 0.07 -0.07 0.06 -0.04 2.40 2.42 2w1iA1 GLN 959 HG3 0.09 0.04 0.07 -0.04 2.39 2.55 2w1iA1 GLN 959 HE21 0.08 0.27 0.01 -0.04 6.97 7.28 2w1iA1 GLN 959 HE22 0.06 -0.05 0.02 -0.04 7.69 7.67 2w1iA1 ILE 960 H 0.15 0.79 -0.06 -0.55 8.25 8.58 2w1iA1 ILE 960 HA 0.06 -0.00 0.47 -0.75 4.18 3.95 2w1iA1 ILE 960 HB 0.32 0.16 0.16 -0.04 1.89 2.49 2w1iA1 ILE 960 HG12 0.08 -0.09 -0.07 -0.04 1.49 1.37 2w1iA1 ILE 960 HG13 0.09 0.03 -0.04 -0.04 1.21 1.25 2w1iA1 ILE 960 HG23 0.28 -0.03 -0.21 -0.04 0.93 0.93 2w1iA1 ILE 960 HD13 0.12 -0.02 -0.26 -0.04 0.88 0.68 2w1iA1 CYS 961 H 0.17 0.70 -0.04 -0.55 8.50 8.78 2w1iA1 CYS 961 HA -0.14 -0.06 0.44 -0.75 4.58 4.07 2w1iA1 CYS 961 HB2 0.05 0.29 0.19 -0.04 2.97 3.46 2w1iA1 CYS 961 HB3 0.02 -0.07 0.01 -0.04 2.97 2.89 2w1iA1 LYS 962 H 0.03 0.58 -0.15 -0.55 8.42 8.33 2w1iA1 LYS 962 HA 0.02 -0.03 0.43 -0.75 4.32 3.99 2w1iA1 LYS 962 HB2 0.11 0.14 0.15 -0.04 1.87 2.23 2w1iA1 LYS 962 HB3 0.20 -0.06 0.02 -0.04 1.79 1.92 2w1iA1 LYS 962 HG2 0.08 -0.06 0.02 -0.04 1.46 1.46 2w1iA1 LYS 962 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 2w1iA1 LYS 962 HD2 0.07 0.04 -0.08 -0.04 1.69 1.68 2w1iA1 LYS 962 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2w1iA1 LYS 962 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.93 2w1iA1 LYS 962 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2w1iA1 GLY 963 H -0.07 0.58 -0.07 -0.55 8.43 8.32 2w1iA1 GLY 963 HA2 -0.60 -0.05 0.41 -0.51 4.01 3.27 2w1iA1 GLY 963 HA3 -0.13 0.16 0.33 -0.51 4.01 3.86 2w1iA1 MET 964 H -0.27 0.54 -0.18 -0.55 8.47 8.02 2w1iA1 MET 964 HA -0.20 0.04 0.59 -0.75 4.52 4.20 2w1iA1 MET 964 HB2 -1.41 0.13 0.12 -0.04 2.15 0.95 2w1iA1 MET 964 HB3 -1.49 -0.09 0.02 -0.04 2.03 0.43 2w1iA1 MET 964 HG2 -0.25 0.24 0.00 -0.04 2.63 2.58 2w1iA1 MET 964 HG3 -0.42 -0.04 -0.06 -0.04 2.56 2.01 2w1iA1 MET 964 HE3 0.05 -0.02 0.00 -0.04 2.10 2.08 2w1iA1 GLU 965 H -0.20 0.54 -0.07 -0.55 8.60 8.31 2w1iA1 GLU 965 HA 0.03 -0.07 0.39 -0.75 4.29 3.88 2w1iA1 GLU 965 HB2 0.03 0.08 0.04 -0.04 2.09 2.21 2w1iA1 GLU 965 HB3 0.05 0.13 0.10 -0.04 1.99 2.22 2w1iA1 GLU 965 HG2 0.08 -0.07 0.08 -0.04 2.34 2.39 2w1iA1 GLU 965 HG3 0.08 -0.10 -0.08 -0.04 2.34 2.21 2w1iA1 TYR 966 H 0.02 0.41 -0.28 -0.55 8.29 7.89 2w1iA1 TYR 966 HA -0.01 0.04 0.42 -0.75 4.56 4.25 2w1iA1 TYR 966 HB2 0.06 -0.03 0.07 -0.04 3.06 3.12 2w1iA1 TYR 966 HB3 -0.30 0.12 0.10 -0.04 2.98 2.86 2w1iA1 TYR 966 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 2w1iA1 TYR 966 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 2w1iA1 LEU 967 H 0.03 0.39 -0.13 -0.55 8.37 8.11 2w1iA1 LEU 967 HA -0.05 0.07 0.45 -0.75 4.35 4.06 2w1iA1 LEU 967 HB2 0.03 0.04 0.26 -0.04 1.64 1.93 2w1iA1 LEU 967 HB3 0.09 0.02 -0.05 -0.04 1.64 1.65 2w1iA1 LEU 967 HG 0.30 0.07 -0.03 -0.04 1.64 1.93 2w1iA1 LEU 967 HD13 0.35 -0.03 -0.12 -0.04 0.93 1.09 2w1iA1 LEU 967 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.01 2w1iA1 GLY 968 H -0.03 0.58 -0.21 -0.55 8.43 8.23 2w1iA1 GLY 968 HA2 0.02 0.08 0.46 -0.51 4.01 4.07 2w1iA1 GLY 968 HA3 0.05 -0.02 0.35 -0.51 4.01 3.88 2w1iA1 THR 969 H -0.08 0.36 -0.18 -0.55 8.28 7.83 2w1iA1 THR 969 HA -0.06 -0.02 0.52 -0.75 4.39 4.08 2w1iA1 THR 969 HB -0.03 0.01 0.19 -0.04 4.32 4.44 2w1iA1 THR 969 HG23 -0.25 0.29 0.01 -0.04 1.22 1.22 2w1iA1 LYS 970 H -0.29 0.39 -0.52 -0.55 8.42 7.44 2w1iA1 LYS 970 HA -0.31 0.14 0.85 -0.75 4.32 4.24 2w1iA1 LYS 970 HB2 -0.74 0.07 0.11 -0.04 1.87 1.27 2w1iA1 LYS 970 HB3 -0.76 -0.03 0.17 -0.04 1.79 1.13 2w1iA1 LYS 970 HG2 -0.35 -0.01 -0.17 -0.04 1.46 0.89 2w1iA1 LYS 970 HG3 -0.66 0.10 -0.03 -0.04 1.46 0.83 2w1iA1 LYS 970 HD2 -0.35 0.02 0.04 -0.04 1.69 1.36 2w1iA1 LYS 970 HD3 -0.28 -0.00 0.05 -0.04 1.68 1.40 2w1iA1 LYS 970 HE2 -0.06 0.08 0.08 -0.04 2.99 3.05 2w1iA1 LYS 970 HE3 -0.13 -0.05 0.04 -0.04 2.99 2.81 2w1iA1 ARG 971 H -0.16 0.49 -0.26 -0.55 8.46 7.98 2w1iA1 ARG 971 HA -0.04 0.01 0.36 -0.75 4.34 3.93 2w1iA1 ARG 971 HB2 -0.12 0.12 -0.23 -0.04 1.90 1.63 2w1iA1 ARG 971 HB3 -0.02 -0.07 0.22 -0.04 1.80 1.89 2w1iA1 ARG 971 HG2 -0.04 -0.01 0.06 -0.04 1.67 1.65 2w1iA1 ARG 971 HG3 -0.09 0.02 -0.13 -0.04 1.67 1.44 2w1iA1 ARG 971 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.10 2w1iA1 ARG 971 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 2w1iA1 TYR 972 H -0.02 0.27 -0.15 -0.55 8.29 7.84 2w1iA1 TYR 972 HA 0.01 0.26 0.84 -0.75 4.56 4.91 2w1iA1 TYR 972 HB2 -0.02 0.04 -0.09 -0.04 3.06 2.95 2w1iA1 TYR 972 HB3 0.02 -0.10 -0.21 -0.04 2.98 2.65 2w1iA1 TYR 972 HD2 -0.08 -0.03 -0.13 -0.04 7.15 6.87 2w1iA1 TYR 972 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.64 2w1iA1 ILE 973 H 0.14 0.76 0.19 -0.55 8.25 8.79 2w1iA1 ILE 973 HA 0.18 0.05 0.76 -0.75 4.18 4.42 2w1iA1 ILE 973 HB 0.10 0.05 0.02 -0.04 1.89 2.03 2w1iA1 ILE 973 HG12 0.11 0.21 -0.33 -0.04 1.49 1.45 2w1iA1 ILE 973 HG13 0.13 -0.01 -0.32 -0.04 1.21 0.96 2w1iA1 ILE 973 HG23 0.20 -0.05 -0.24 -0.04 0.93 0.79 2w1iA1 ILE 973 HD13 0.13 0.05 -0.61 -0.04 0.88 0.41 2w1iA1 HIS 974 H 0.27 0.13 0.02 -0.55 8.41 8.29 2w1iA1 HIS 974 HA 0.10 0.12 0.23 -0.75 4.63 4.32 2w1iA1 HIS 974 HB2 0.10 0.07 0.03 -0.04 3.26 3.42 2w1iA1 HIS 974 HB3 0.09 -0.15 0.03 -0.04 3.20 3.13 2w1iA1 HIS 974 HD2 -0.08 0.01 -0.13 -0.04 6.97 6.73 2w1iA1 HIS 974 HE1 -0.29 0.19 0.03 -0.04 7.75 7.64 2w1iA1 ARG 975 H 0.25 0.02 -0.11 -0.55 8.46 8.07 2w1iA1 ARG 975 HA 0.23 -0.03 0.21 -0.75 4.34 3.99 2w1iA1 ARG 975 HB2 -0.07 0.34 -0.13 -0.04 1.90 2.00 2w1iA1 ARG 975 HB3 -0.22 -0.05 0.10 -0.04 1.80 1.59 2w1iA1 ARG 975 HG2 -0.07 -0.16 -0.14 -0.04 1.67 1.25 2w1iA1 ARG 975 HG3 -0.03 0.12 -0.51 -0.04 1.67 1.21 2w1iA1 ARG 975 HD2 -0.35 -0.07 -0.08 -0.04 3.22 2.69 2w1iA1 ARG 975 HD3 -0.24 0.31 -0.03 -0.04 3.22 3.22 2w1iA1 ASP 976 H 0.38 -0.06 -0.60 -0.55 8.40 7.57 2w1iA1 ASP 976 HA 0.09 0.11 0.35 -0.75 4.63 4.43 2w1iA1 ASP 976 HB2 0.04 0.14 -0.31 -0.04 2.71 2.55 2w1iA1 ASP 976 HB3 0.08 0.04 0.04 -0.04 2.70 2.83 2w1iA1 LEU 977 H 0.08 0.06 -0.00 -0.55 8.37 7.96 2w1iA1 LEU 977 HA -0.36 0.11 0.52 -0.75 4.35 3.87 2w1iA1 LEU 977 HB2 0.05 -0.10 0.10 -0.04 1.64 1.65 2w1iA1 LEU 977 HB3 0.19 0.06 -0.07 -0.04 1.64 1.78 2w1iA1 LEU 977 HG -0.10 -0.02 -0.02 -0.04 1.64 1.46 2w1iA1 LEU 977 HD13 0.35 0.03 -0.10 -0.04 0.93 1.17 2w1iA1 LEU 977 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2w1iA1 ALA 978 H -0.13 0.31 0.15 -0.55 8.40 8.18 2w1iA1 ALA 978 HA 0.03 0.12 0.60 -0.75 4.34 4.34 2w1iA1 ALA 978 HB3 -0.62 0.03 -0.17 -0.04 1.41 0.61 2w1iA1 THR 979 H 0.15 0.24 0.13 -0.55 8.28 8.24 2w1iA1 THR 979 HA 0.02 0.12 0.36 -0.75 4.39 4.13 2w1iA1 THR 979 HB 0.05 -0.04 -0.05 -0.04 4.32 4.24 2w1iA1 THR 979 HG23 0.10 0.03 0.03 -0.04 1.22 1.34 2w1iA1 ARG 980 H -0.05 0.13 -0.19 -0.55 8.46 7.79 2w1iA1 ARG 980 HA -0.02 -0.06 0.48 -0.75 4.34 3.98 2w1iA1 ARG 980 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 2w1iA1 ARG 980 HB3 -0.05 -0.01 0.07 -0.04 1.80 1.78 2w1iA1 ARG 980 HG2 -0.20 -0.07 -0.14 -0.04 1.67 1.22 2w1iA1 ARG 980 HG3 -0.13 0.05 -0.26 -0.04 1.67 1.29 2w1iA1 ARG 980 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.04 2w1iA1 ARG 980 HD3 -0.33 0.01 -0.06 -0.04 3.22 2.79 2w1iA1 ASN 981 H -0.11 0.38 -0.36 -0.55 8.53 7.89 2w1iA1 ASN 981 HA -0.08 0.11 0.77 -0.75 4.76 4.80 2w1iA1 ASN 981 HB2 -0.14 0.03 0.19 -0.04 2.88 2.91 2w1iA1 ASN 981 HB3 -0.09 0.17 0.22 -0.04 2.79 3.06 2w1iA1 ASN 981 HD21 -0.15 -0.15 0.03 -0.04 7.03 6.72 2w1iA1 ASN 981 HD22 -0.09 0.80 0.23 -0.04 7.74 8.64 2w1iA1 ILE 982 H -0.06 0.40 -0.19 -0.55 8.25 7.85 2w1iA1 ILE 982 HA -0.06 0.13 1.06 -0.75 4.18 4.56 2w1iA1 ILE 982 HB -0.05 -0.05 0.18 -0.04 1.89 1.93 2w1iA1 ILE 982 HG12 -0.08 0.01 -0.31 -0.04 1.49 1.07 2w1iA1 ILE 982 HG13 -0.02 -0.11 -0.18 -0.04 1.21 0.87 2w1iA1 ILE 982 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.61 2w1iA1 ILE 982 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2w1iA1 LEU 983 H -0.06 0.74 0.28 -0.55 8.37 8.79 2w1iA1 LEU 983 HA -0.07 0.16 0.62 -0.75 4.35 4.31 2w1iA1 LEU 983 HB2 -0.05 -0.03 -0.05 -0.04 1.64 1.47 2w1iA1 LEU 983 HB3 -0.07 0.05 -0.10 -0.04 1.64 1.48 2w1iA1 LEU 983 HG -0.04 -0.09 -0.38 -0.04 1.64 1.09 2w1iA1 LEU 983 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.71 2w1iA1 LEU 983 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.60 2w1iA1 VAL 984 H -0.12 0.72 0.10 -0.55 8.24 8.40 2w1iA1 VAL 984 HA -0.29 0.15 1.00 -0.75 4.13 4.24 2w1iA1 VAL 984 HB -0.28 0.05 -0.14 -0.04 2.12 1.71 2w1iA1 VAL 984 HG13 -0.81 -0.01 -0.36 -0.04 0.97 -0.25 2w1iA1 VAL 984 HG23 -0.40 -0.01 -0.27 -0.04 0.95 0.24 2w1iA1 GLU 985 H -0.20 0.51 0.15 -0.55 8.60 8.52 2w1iA1 GLU 985 HA -0.11 -0.01 0.51 -0.75 4.29 3.93 2w1iA1 GLU 985 HB2 -0.08 -0.02 -0.04 -0.04 2.09 1.91 2w1iA1 GLU 985 HB3 -0.12 0.03 0.07 -0.04 1.99 1.92 2w1iA1 GLU 985 HG2 -0.09 -0.03 -0.22 -0.04 2.34 1.97 2w1iA1 GLU 985 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2w1iA1 ASN 986 H -0.32 0.44 0.16 -0.55 8.53 8.27 2w1iA1 ASN 986 HA -1.26 0.14 0.45 -0.75 4.76 3.34 2w1iA1 ASN 986 HB2 -0.24 -0.01 0.06 -0.04 2.88 2.65 2w1iA1 ASN 986 HB3 -0.21 0.19 -0.13 -0.04 2.79 2.60 2w1iA1 ASN 986 HD21 -0.06 0.04 -0.13 -0.04 7.03 6.85 2w1iA1 ASN 986 HD22 -0.07 0.08 -0.17 -0.04 7.74 7.54 2w1iA1 GLU 987 H -0.48 0.20 0.06 -0.55 8.60 7.83 2w1iA1 GLU 987 HA 0.01 0.07 0.36 -0.75 4.29 3.98 2w1iA1 GLU 987 HB2 -0.04 -0.05 -0.01 -0.04 2.09 1.95 2w1iA1 GLU 987 HB3 0.03 0.04 -0.05 -0.04 1.99 1.98 2w1iA1 GLU 987 HG2 0.09 0.05 0.06 -0.04 2.34 2.49 2w1iA1 GLU 987 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.36 2w1iA1 ASN 988 H -0.08 -0.02 -0.60 -0.55 8.53 7.29 2w1iA1 ASN 988 HA 0.09 0.17 0.72 -0.75 4.76 4.99 2w1iA1 ASN 988 HB2 -0.02 -0.01 -0.02 -0.04 2.88 2.79 2w1iA1 ASN 988 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 2w1iA1 ASN 988 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.94 2w1iA1 ASN 988 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.64 2w1iA1 ARG 989 H -0.08 0.86 0.03 -0.55 8.46 8.71 2w1iA1 ARG 989 HA 0.02 0.11 0.61 -0.75 4.34 4.34 2w1iA1 ARG 989 HB2 -0.03 0.11 -0.11 -0.04 1.90 1.83 2w1iA1 ARG 989 HB3 -0.08 -0.15 0.01 -0.04 1.80 1.54 2w1iA1 ARG 989 HG2 -0.06 -0.16 -0.37 -0.04 1.67 1.04 2w1iA1 ARG 989 HG3 -0.02 0.13 -0.03 -0.04 1.67 1.72 2w1iA1 ARG 989 HD2 -0.04 -0.08 -0.06 -0.04 3.22 3.00 2w1iA1 ARG 989 HD3 -0.02 0.17 -0.04 -0.04 3.22 3.29 2w1iA1 VAL 990 H -0.03 0.21 0.12 -0.55 8.24 8.00 2w1iA1 VAL 990 HA -0.19 0.12 0.97 -0.75 4.13 4.28 2w1iA1 VAL 990 HB -0.20 0.13 -0.00 -0.04 2.12 2.00 2w1iA1 VAL 990 HG13 -0.71 -0.02 -0.20 -0.04 0.97 -0.00 2w1iA1 VAL 990 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 2w1iA1 LYS 991 H -0.08 0.72 0.26 -0.55 8.42 8.77 2w1iA1 LYS 991 HA 0.02 0.21 0.71 -0.75 4.32 4.51 2w1iA1 LYS 991 HB2 -0.00 -0.09 -0.13 -0.04 1.87 1.61 2w1iA1 LYS 991 HB3 0.05 -0.06 -0.36 -0.04 1.79 1.38 2w1iA1 LYS 991 HG2 0.01 0.26 -0.16 -0.04 1.46 1.54 2w1iA1 LYS 991 HG3 -0.03 -0.12 -0.37 -0.04 1.46 0.90 2w1iA1 LYS 991 HD2 0.02 -0.14 -0.23 -0.04 1.69 1.29 2w1iA1 LYS 991 HD3 0.04 0.10 -0.55 -0.04 1.68 1.23 2w1iA1 LYS 991 HE2 -0.00 0.22 -0.05 -0.04 2.99 3.12 2w1iA1 LYS 991 HE3 -0.02 -0.10 -0.13 -0.04 2.99 2.70 2w1iA1 ILE 992 H 0.06 0.84 0.24 -0.55 8.25 8.84 2w1iA1 ILE 992 HA -0.04 0.04 0.77 -0.75 4.18 4.20 2w1iA1 ILE 992 HB 0.14 0.06 0.21 -0.04 1.89 2.26 2w1iA1 ILE 992 HG12 -0.04 -0.06 0.02 -0.04 1.49 1.37 2w1iA1 ILE 992 HG13 0.01 0.02 0.07 -0.04 1.21 1.27 2w1iA1 ILE 992 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 2w1iA1 ILE 992 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.82 2w1iA1 GLY 993 H -0.10 0.66 0.39 -0.55 8.43 8.83 2w1iA1 GLY 993 HA2 0.02 0.16 0.76 -0.51 4.01 4.45 2w1iA1 GLY 993 HA3 -0.02 -0.06 0.24 -0.51 4.01 3.66 2w1iA1 ASP 994 H -0.03 0.10 0.06 -0.55 8.40 7.99 2w1iA1 ASP 994 HA -0.06 -0.05 0.36 -0.75 4.63 4.13 2w1iA1 ASP 994 HB2 -0.09 0.02 -0.11 -0.04 2.71 2.49 2w1iA1 ASP 994 HB3 -0.13 0.12 0.29 -0.04 2.70 2.95 2w1iA1 PHE 995 H 0.12 0.12 -0.03 -0.55 8.34 8.00 2w1iA1 PHE 995 HA -0.43 0.22 0.62 -0.75 4.62 4.28 2w1iA1 PHE 995 HB2 -0.11 0.02 0.05 -0.04 3.15 3.07 2w1iA1 PHE 995 HB3 -0.21 0.06 0.11 -0.04 3.06 2.98 2w1iA1 PHE 995 HD2 -0.14 -0.06 -0.12 -0.04 7.28 6.92 2w1iA1 PHE 995 HE2 0.09 0.03 -0.11 -0.04 7.38 7.34 2w1iA1 PHE 995 HZ 0.10 0.03 -0.15 -0.04 7.32 7.26 2w1iA1 GLY 996 H -0.20 0.09 -0.49 -0.55 8.43 7.29 2w1iA1 GLY 996 HA2 -0.06 0.07 0.26 -0.51 4.01 3.77 2w1iA1 GLY 996 HA3 -0.51 0.02 0.25 -0.51 4.01 3.25 2w1iA1 LEU 997 H -0.18 0.08 -0.21 -0.55 8.37 7.51 2w1iA1 LEU 997 HA -0.05 0.18 0.75 -0.75 4.35 4.47 2w1iA1 LEU 997 HB2 -0.08 0.08 -0.03 -0.04 1.64 1.57 2w1iA1 LEU 997 HB3 -0.09 0.01 0.11 -0.04 1.64 1.63 2w1iA1 LEU 997 HG -0.15 -0.14 -0.06 -0.04 1.64 1.25 2w1iA1 LEU 997 HD13 -0.04 0.00 0.00 -0.04 0.93 0.86 2w1iA1 LEU 997 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.69 2w1iA1 THR 998 H -0.09 0.22 -0.43 -0.55 8.28 7.44 2w1iA1 THR 998 HA -0.06 0.28 0.49 -0.75 4.39 4.34 2w1iA1 THR 998 HB -0.09 0.07 -0.01 -0.04 4.32 4.25 2w1iA1 THR 998 HG23 -0.07 -0.03 -0.42 -0.04 1.22 0.66 2w1iA1 LYS 999 H -0.00 0.55 0.27 -0.55 8.42 8.68 2w1iA1 LYS 999 HA -0.02 0.14 0.86 -0.75 4.32 4.54 2w1iA1 LYS 999 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.73 2w1iA1 LYS 999 HB3 0.01 0.11 -0.03 -0.04 1.79 1.84 2w1iA1 LYS 999 HG2 -0.09 0.11 -0.37 -0.04 1.46 1.07 2w1iA1 LYS 999 HG3 -0.08 -0.03 -0.12 -0.04 1.46 1.19 2w1iA1 LYS 999 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2w1iA1 LYS 999 HD3 -0.03 0.11 -0.09 -0.04 1.68 1.64 2w1iA1 LYS 999 HE2 -0.05 0.05 -0.21 -0.04 2.99 2.73 2w1iA1 LYS 999 HE3 -0.06 -0.04 -0.11 -0.04 2.99 2.74 2w1iA1 VAL 1000 H 0.03 0.11 0.11 -0.55 8.24 7.94 2w1iA1 VAL 1000 HA 0.25 0.26 0.89 -0.75 4.13 4.78 2w1iA1 VAL 1000 HB 0.08 -0.06 -0.02 -0.04 2.12 2.08 2w1iA1 VAL 1000 HG13 0.14 0.06 0.05 -0.04 0.97 1.19 2w1iA1 VAL 1000 HG23 0.10 -0.02 -0.00 -0.04 0.95 0.98 2w1iA1 LEU 1001 H 0.08 0.71 0.29 -0.55 8.37 8.91 2w1iA1 LEU 1001 HA 0.05 0.06 0.56 -0.75 4.35 4.26 2w1iA1 LEU 1001 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 2w1iA1 LEU 1001 HB3 0.03 0.21 0.03 -0.04 1.64 1.88 2w1iA1 LEU 1001 HG 0.07 -0.00 -0.14 -0.04 1.64 1.53 2w1iA1 LEU 1001 HD13 0.04 -0.03 0.06 -0.04 0.93 0.96 2w1iA1 LEU 1001 HD23 0.06 -0.07 -0.10 -0.04 0.89 0.75 2w1iA1 PRO 1002 HA 0.02 0.08 0.64 -0.51 4.44 4.67 2w1iA1 PRO 1002 HB2 0.01 -0.19 -0.02 -0.04 2.28 2.04 2w1iA1 PRO 1002 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2w1iA1 PRO 1002 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2w1iA1 PRO 1002 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2w1iA1 PRO 1002 HD2 0.03 0.02 0.13 -0.04 3.68 3.82 2w1iA1 PRO 1002 HD3 0.03 0.29 0.16 -0.04 3.65 4.09 2w1iA1 GLN 1003 H 0.01 0.09 0.13 -0.55 8.47 8.15 2w1iA1 GLN 1003 HA -0.00 0.13 0.30 -0.75 4.36 4.03 2w1iA1 GLN 1003 HB2 0.00 -0.11 0.17 -0.04 2.15 2.17 2w1iA1 GLN 1003 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 2w1iA1 GLN 1003 HG2 -0.00 0.08 0.08 -0.04 2.40 2.51 2w1iA1 GLN 1003 HG3 0.00 -0.03 0.12 -0.04 2.39 2.44 2w1iA1 GLN 1003 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 2w1iA1 GLN 1003 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 2w1iA1 ASP 1004 H 0.00 -0.01 -0.11 -0.55 8.40 7.74 2w1iA1 ASP 1004 HA 0.00 0.18 0.47 -0.75 4.63 4.54 2w1iA1 ASP 1004 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2w1iA1 ASP 1004 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 2w1iA1 LYS 1005 H 0.01 0.12 -0.34 -0.55 8.42 7.65 2w1iA1 LYS 1005 HA 0.01 0.13 0.88 -0.75 4.32 4.58 2w1iA1 LYS 1005 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 2w1iA1 LYS 1005 HB3 0.02 -0.03 0.10 -0.04 1.79 1.83 2w1iA1 LYS 1005 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 2w1iA1 LYS 1005 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.29 2w1iA1 LYS 1005 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 2w1iA1 LYS 1005 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2w1iA1 LYS 1005 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2w1iA1 LYS 1005 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2w1iA1 GLU 1006 H 0.01 0.10 0.06 -0.55 8.60 8.22 2w1iA1 GLU 1006 HA 0.02 0.32 0.75 -0.75 4.29 4.63 2w1iA1 GLU 1006 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 2w1iA1 GLU 1006 HB3 0.02 -0.06 0.09 -0.04 1.99 2.01 2w1iA1 GLU 1006 HG2 0.01 0.01 -0.17 -0.04 2.34 2.15 2w1iA1 GLU 1006 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.25 2w1iA1 LYS 1009 HA 0.08 0.12 0.20 -0.75 4.32 3.97 2w1iA1 LYS 1009 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.76 2w1iA1 LYS 1009 HB3 0.02 -0.07 0.06 -0.04 1.79 1.76 2w1iA1 LYS 1009 HG2 0.03 -0.08 -0.36 -0.04 1.46 1.01 2w1iA1 LYS 1009 HG3 0.03 0.14 -0.17 -0.04 1.46 1.42 2w1iA1 LYS 1009 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.53 2w1iA1 LYS 1009 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.56 2w1iA1 LYS 1009 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2w1iA1 LYS 1009 HE3 -0.01 -0.11 -0.02 -0.04 2.99 2.81 2w1iA1 VAL 1010 H 0.16 0.38 0.18 -0.55 8.24 8.41 2w1iA1 VAL 1010 HA 0.04 0.20 0.98 -0.75 4.13 4.59 2w1iA1 VAL 1010 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 2w1iA1 VAL 1010 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 2w1iA1 VAL 1010 HG23 0.06 -0.03 -0.20 -0.04 0.95 0.73 2w1iA1 LYS 1011 H 0.03 0.30 0.14 -0.55 8.42 8.34 2w1iA1 LYS 1011 HA 0.04 0.07 0.07 -0.75 4.32 3.74 2w1iA1 LYS 1011 HB2 0.02 -0.00 0.09 -0.04 1.87 1.93 2w1iA1 LYS 1011 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 2w1iA1 LYS 1011 HG2 0.03 0.20 0.22 -0.04 1.46 1.87 2w1iA1 LYS 1011 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 2w1iA1 LYS 1011 HD2 0.01 -0.05 0.04 -0.04 1.69 1.66 2w1iA1 LYS 1011 HD3 0.02 -0.08 0.13 -0.04 1.68 1.71 2w1iA1 LYS 1011 HE2 0.03 0.06 0.07 -0.04 2.99 3.11 2w1iA1 LYS 1011 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2w1iA1 GLU 1012 H 0.01 0.12 0.09 -0.55 8.60 8.26 2w1iA1 GLU 1012 HA 0.02 0.10 0.33 -0.75 4.29 3.99 2w1iA1 GLU 1012 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 2w1iA1 GLU 1012 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2w1iA1 GLU 1012 HG2 0.01 0.02 -0.04 -0.04 2.34 2.28 2w1iA1 GLU 1012 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 2w1iA1 PRO 1013 HA 0.05 0.03 0.47 -0.51 4.44 4.48 2w1iA1 PRO 1013 HB2 0.08 0.05 0.01 -0.04 2.28 2.39 2w1iA1 PRO 1013 HB3 0.13 0.04 0.04 -0.04 2.02 2.19 2w1iA1 PRO 1013 HG2 0.08 0.03 0.07 -0.04 2.03 2.16 2w1iA1 PRO 1013 HG3 0.10 0.18 0.04 -0.04 2.03 2.31 2w1iA1 PRO 1013 HD2 0.04 0.06 0.17 -0.04 3.68 3.90 2w1iA1 PRO 1013 HD3 0.04 0.10 0.19 -0.04 3.65 3.94 2w1iA1 GLY 1014 H 0.04 0.10 0.11 -0.55 8.43 8.13 2w1iA1 GLY 1014 HA2 0.04 0.09 0.64 -0.51 4.01 4.26 2w1iA1 GLY 1014 HA3 0.05 -0.01 0.37 -0.51 4.01 3.90 2w1iA1 GLU 1015 H 0.03 0.05 0.10 -0.55 8.60 8.24 2w1iA1 GLU 1015 HA 0.00 0.04 0.46 -0.75 4.29 4.03 2w1iA1 GLU 1015 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 2w1iA1 GLU 1015 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2w1iA1 GLU 1015 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 2w1iA1 GLU 1015 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 2w1iA1 SER 1016 H -0.05 0.14 0.15 -0.55 8.46 8.16 2w1iA1 SER 1016 HA -0.07 0.26 0.84 -0.75 4.49 4.78 2w1iA1 SER 1016 HB2 -0.06 -0.07 0.05 -0.04 3.95 3.83 2w1iA1 SER 1016 HB3 -0.22 0.01 -0.14 -0.04 3.93 3.53 2w1iA1 PRO 1017 HA -0.04 0.03 0.37 -0.51 4.44 4.30 2w1iA1 PRO 1017 HB2 0.04 -0.04 0.13 -0.04 2.28 2.37 2w1iA1 PRO 1017 HB3 -0.16 0.02 0.06 -0.04 2.02 1.89 2w1iA1 PRO 1017 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 2w1iA1 PRO 1017 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2w1iA1 PRO 1017 HD2 -0.15 0.19 0.13 -0.04 3.68 3.81 2w1iA1 PRO 1017 HD3 -0.08 0.14 0.14 -0.04 3.65 3.81 2w1iA1 ILE 1018 H -0.26 0.48 0.29 -0.55 8.25 8.21 2w1iA1 ILE 1018 HA -0.54 0.07 0.02 -0.75 4.18 2.98 2w1iA1 ILE 1018 HB -0.32 0.05 -0.01 -0.04 1.89 1.57 2w1iA1 ILE 1018 HG12 -0.47 -0.03 0.11 -0.04 1.49 1.06 2w1iA1 ILE 1018 HG13 -1.18 0.02 -0.10 -0.04 1.21 -0.09 2w1iA1 ILE 1018 HG23 -0.20 0.07 0.01 -0.04 0.93 0.77 2w1iA1 ILE 1018 HD13 -0.42 0.01 -0.09 -0.04 0.88 0.33 2w1iA1 PHE 1019 H -0.01 0.03 -0.24 -0.55 8.34 7.56 2w1iA1 PHE 1019 HA -0.19 0.16 0.26 -0.75 4.62 4.09 2w1iA1 PHE 1019 HB2 0.15 -0.05 -0.07 -0.04 3.15 3.14 2w1iA1 PHE 1019 HB3 0.03 0.01 -0.04 -0.04 3.06 3.01 2w1iA1 PHE 1019 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.19 2w1iA1 PHE 1019 HE2 0.06 0.04 -0.11 -0.04 7.38 7.32 2w1iA1 PHE 1019 HZ 0.05 0.05 -0.08 -0.04 7.32 7.29 2w1iA1 TRP 1020 H 0.55 0.48 -0.41 -0.55 7.97 8.04 2w1iA1 TRP 1020 HA 0.35 0.14 0.75 -0.75 4.62 5.12 2w1iA1 TRP 1020 HB2 0.17 0.08 0.04 -0.04 3.23 3.48 2w1iA1 TRP 1020 HB3 0.29 -0.05 0.09 -0.04 3.23 3.52 2w1iA1 TRP 1020 HD1 0.22 0.14 0.16 -0.04 7.22 7.70 2w1iA1 TRP 1020 HE1 0.14 -0.13 -0.03 -0.04 10.20 10.14 2w1iA1 TRP 1020 HE3 0.17 -0.03 -0.22 -0.04 7.59 7.47 2w1iA1 TRP 1020 HZ2 0.12 -0.06 0.00 -0.04 7.44 7.45 2w1iA1 TRP 1020 HZ3 0.20 -0.03 -0.08 -0.04 7.13 7.18 2w1iA1 TRP 1020 HH2 0.10 -0.01 -0.01 -0.04 7.19 7.23 2w1iA1 TYR 1021 H 0.23 0.51 -0.12 -0.55 8.29 8.36 2w1iA1 TYR 1021 HA 0.08 -0.02 0.44 -0.75 4.56 4.31 2w1iA1 TYR 1021 HB2 -0.07 0.15 0.13 -0.04 3.06 3.23 2w1iA1 TYR 1021 HB3 -0.17 -0.01 -0.14 -0.04 2.98 2.62 2w1iA1 TYR 1021 HD2 0.13 0.00 -0.26 -0.04 7.15 6.97 2w1iA1 TYR 1021 HE2 0.22 0.12 -0.09 -0.04 6.85 7.06 2w1iA1 ALA 1022 H -0.28 0.05 0.20 -0.55 8.40 7.82 2w1iA1 ALA 1022 HA -2.56 0.23 0.49 -0.75 4.34 1.75 2w1iA1 ALA 1022 HB3 -0.41 0.01 0.15 -0.04 1.41 1.12 2w1iA1 PRO 1023 HA -0.37 0.11 0.26 -0.51 4.44 3.93 2w1iA1 PRO 1023 HB2 -0.24 0.00 0.08 -0.04 2.28 2.08 2w1iA1 PRO 1023 HB3 -0.22 0.07 0.06 -0.04 2.02 1.89 2w1iA1 PRO 1023 HG2 -0.23 0.09 0.03 -0.04 2.03 1.87 2w1iA1 PRO 1023 HG3 -0.45 0.12 0.04 -0.04 2.03 1.69 2w1iA1 PRO 1023 HD2 -0.76 0.12 0.16 -0.04 3.68 3.15 2w1iA1 PRO 1023 HD3 -2.78 0.21 0.19 -0.04 3.65 1.22 2w1iA1 GLU 1024 H -0.32 0.18 -0.17 -0.55 8.60 7.75 2w1iA1 GLU 1024 HA -0.19 0.05 0.43 -0.75 4.29 3.83 2w1iA1 GLU 1024 HB2 -0.15 0.00 0.10 -0.04 2.09 2.00 2w1iA1 GLU 1024 HB3 -0.15 0.05 0.09 -0.04 1.99 1.94 2w1iA1 GLU 1024 HG2 -0.27 0.19 -0.22 -0.04 2.34 2.00 2w1iA1 GLU 1024 HG3 -0.14 -0.02 -0.07 -0.04 2.34 2.08 2w1iA1 SER 1025 H -0.43 0.35 -0.32 -0.55 8.46 7.51 2w1iA1 SER 1025 HA -0.76 0.08 0.59 -0.75 4.49 3.65 2w1iA1 SER 1025 HB2 -0.63 0.12 0.06 -0.04 3.95 3.46 2w1iA1 SER 1025 HB3 -1.55 -0.00 -0.04 -0.04 3.93 2.30 2w1iA1 LEU 1026 H -0.26 0.35 -0.16 -0.55 8.37 7.75 2w1iA1 LEU 1026 HA -0.01 0.05 0.45 -0.75 4.35 4.09 2w1iA1 LEU 1026 HB2 -0.17 0.11 0.10 -0.04 1.64 1.65 2w1iA1 LEU 1026 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.43 2w1iA1 LEU 1026 HG -0.07 0.02 -0.14 -0.04 1.64 1.41 2w1iA1 LEU 1026 HD13 -0.21 0.01 -0.14 -0.04 0.93 0.56 2w1iA1 LEU 1026 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2w1iA1 THR 1027 H -0.16 0.52 0.06 -0.55 8.28 8.14 2w1iA1 THR 1027 HA -0.07 0.09 0.47 -0.75 4.39 4.12 2w1iA1 THR 1027 HB -0.08 -0.02 -0.02 -0.04 4.32 4.17 2w1iA1 THR 1027 HG23 -0.11 0.03 0.01 -0.04 1.22 1.10 2w1iA1 GLU 1028 H -0.15 0.18 -0.16 -0.55 8.60 7.92 2w1iA1 GLU 1028 HA -0.06 0.23 0.90 -0.75 4.29 4.61 2w1iA1 GLU 1028 HB2 -0.12 0.09 0.13 -0.04 2.09 2.16 2w1iA1 GLU 1028 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.95 2w1iA1 GLU 1028 HG2 -0.06 0.08 -0.15 -0.04 2.34 2.18 2w1iA1 GLU 1028 HG3 -0.08 -0.08 -0.12 -0.04 2.34 2.01 2w1iA1 SER 1029 H -0.18 0.20 -0.10 -0.55 8.46 7.83 2w1iA1 SER 1029 HA -0.18 0.16 0.39 -0.75 4.49 4.10 2w1iA1 SER 1029 HB2 0.01 0.19 -0.15 -0.04 3.95 3.96 2w1iA1 SER 1029 HB3 0.11 -0.23 0.32 -0.04 3.93 4.09 2w1iA1 LYS 1030 H -0.21 0.19 -0.33 -0.55 8.42 7.51 2w1iA1 LYS 1030 HA -0.05 0.15 0.57 -0.75 4.32 4.23 2w1iA1 LYS 1030 HB2 -0.18 -0.03 -0.01 -0.04 1.87 1.61 2w1iA1 LYS 1030 HB3 -0.11 -0.06 -0.18 -0.04 1.79 1.40 2w1iA1 LYS 1030 HG2 -0.04 0.07 -0.07 -0.04 1.46 1.38 2w1iA1 LYS 1030 HG3 -0.07 0.07 -0.07 -0.04 1.46 1.34 2w1iA1 LYS 1030 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 2w1iA1 LYS 1030 HD3 -0.06 -0.07 -0.07 -0.04 1.68 1.44 2w1iA1 LYS 1030 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.91 2w1iA1 LYS 1030 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2w1iA1 PHE 1031 H 0.14 0.35 0.28 -0.55 8.34 8.56 2w1iA1 PHE 1031 HA -0.08 0.03 0.83 -0.75 4.62 4.65 2w1iA1 PHE 1031 HB2 -0.03 0.11 0.08 -0.04 3.15 3.27 2w1iA1 PHE 1031 HB3 -0.02 -0.07 -0.01 -0.04 3.06 2.92 2w1iA1 PHE 1031 HD2 -0.11 0.03 -0.03 -0.04 7.28 7.14 2w1iA1 PHE 1031 HE2 -0.63 0.01 -0.03 -0.04 7.38 6.70 2w1iA1 PHE 1031 HZ -0.71 -0.00 -0.09 -0.04 7.32 6.48 2w1iA1 SER 1032 H 0.13 0.12 0.18 -0.55 8.46 8.35 2w1iA1 SER 1032 HA 0.10 0.30 0.62 -0.75 4.49 4.76 2w1iA1 SER 1032 HB2 0.05 0.05 0.18 -0.04 3.95 4.20 2w1iA1 SER 1032 HB3 0.03 0.22 -0.19 -0.04 3.93 3.96 2w1iA1 VAL 1033 H 0.09 0.37 0.17 -0.55 8.24 8.32 2w1iA1 VAL 1033 HA 0.20 0.08 0.55 -0.75 4.13 4.20 2w1iA1 VAL 1033 HB 0.09 0.05 0.17 -0.04 2.12 2.39 2w1iA1 VAL 1033 HG13 0.17 0.00 -0.06 -0.04 0.97 1.04 2w1iA1 VAL 1033 HG23 0.13 0.04 0.11 -0.04 0.95 1.19 2w1iA1 ALA 1034 H 0.07 0.11 -0.17 -0.55 8.40 7.86 2w1iA1 ALA 1034 HA 0.04 0.18 0.44 -0.75 4.34 4.25 2w1iA1 ALA 1034 HB3 0.04 0.06 0.08 -0.04 1.41 1.54 2w1iA1 SER 1035 H 0.08 0.04 -0.17 -0.55 8.46 7.87 2w1iA1 SER 1035 HA 0.16 0.12 0.50 -0.75 4.49 4.52 2w1iA1 SER 1035 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.02 2w1iA1 SER 1035 HB3 -0.12 0.05 0.13 -0.04 3.93 3.95 2w1iA1 ASP 1036 H 0.23 0.40 -0.29 -0.55 8.40 8.20 2w1iA1 ASP 1036 HA 0.35 0.01 0.64 -0.75 4.63 4.87 2w1iA1 ASP 1036 HB2 0.35 0.19 0.20 -0.04 2.71 3.41 2w1iA1 ASP 1036 HB3 0.45 -0.01 -0.01 -0.04 2.70 3.09 2w1iA1 VAL 1037 H 0.18 0.46 -0.09 -0.55 8.24 8.24 2w1iA1 VAL 1037 HA -0.06 -0.04 0.57 -0.75 4.13 3.86 2w1iA1 VAL 1037 HB -0.03 0.20 0.27 -0.04 2.12 2.52 2w1iA1 VAL 1037 HG13 -0.16 0.05 -0.09 -0.04 0.97 0.74 2w1iA1 VAL 1037 HG23 -0.81 0.05 0.05 -0.04 0.95 0.19 2w1iA1 TRP 1038 H 0.38 0.39 -0.07 -0.55 7.97 8.13 2w1iA1 TRP 1038 HA 0.25 0.14 0.34 -0.75 4.62 4.60 2w1iA1 TRP 1038 HB2 0.15 0.08 0.15 -0.04 3.23 3.56 2w1iA1 TRP 1038 HB3 0.18 0.04 0.20 -0.04 3.23 3.62 2w1iA1 TRP 1038 HD1 0.26 0.16 -0.56 -0.04 7.22 7.04 2w1iA1 TRP 1038 HE1 -0.05 0.05 -0.34 -0.04 10.20 9.82 2w1iA1 TRP 1038 HE3 0.14 0.14 0.08 -0.04 7.59 7.91 2w1iA1 TRP 1038 HZ2 -0.15 0.04 -0.06 -0.04 7.44 7.22 2w1iA1 TRP 1038 HZ3 0.10 0.00 -0.53 -0.04 7.13 6.65 2w1iA1 TRP 1038 HH2 0.01 0.08 -0.09 -0.04 7.19 7.15 2w1iA1 SER 1039 H 0.56 0.38 -0.15 -0.55 8.46 8.70 2w1iA1 SER 1039 HA 0.66 0.11 0.51 -0.75 4.49 5.01 2w1iA1 SER 1039 HB2 0.43 -0.02 0.13 -0.04 3.95 4.45 2w1iA1 SER 1039 HB3 0.54 0.04 0.14 -0.04 3.93 4.61 2w1iA1 PHE 1040 H 0.50 0.43 -0.37 -0.55 8.34 8.35 2w1iA1 PHE 1040 HA 0.26 -0.06 0.49 -0.75 4.62 4.56 2w1iA1 PHE 1040 HB2 0.44 -0.04 0.08 -0.04 3.15 3.59 2w1iA1 PHE 1040 HB3 0.18 0.20 0.19 -0.04 3.06 3.58 2w1iA1 PHE 1040 HD2 0.10 0.07 -0.16 -0.04 7.28 7.25 2w1iA1 PHE 1040 HE2 0.06 0.02 -0.08 -0.04 7.38 7.34 2w1iA1 PHE 1040 HZ 0.08 -0.01 -0.10 -0.04 7.32 7.25 2w1iA1 GLY 1041 H 0.20 0.55 -0.20 -0.55 8.43 8.44 2w1iA1 GLY 1041 HA2 -0.32 -0.04 0.43 -0.51 4.01 3.58 2w1iA1 GLY 1041 HA3 -0.47 0.19 0.32 -0.51 4.01 3.54 2w1iA1 VAL 1042 H 0.36 0.34 -0.37 -0.55 8.24 8.03 2w1iA1 VAL 1042 HA 0.43 0.09 0.59 -0.75 4.13 4.49 2w1iA1 VAL 1042 HB 0.14 0.08 0.16 -0.04 2.12 2.46 2w1iA1 VAL 1042 HG13 -0.60 -0.02 0.02 -0.04 0.97 0.33 2w1iA1 VAL 1042 HG23 0.12 0.09 0.04 -0.04 0.95 1.16 2w1iA1 VAL 1043 H 0.27 0.59 -0.03 -0.55 8.24 8.51 2w1iA1 VAL 1043 HA 0.30 -0.12 0.49 -0.75 4.13 4.05 2w1iA1 VAL 1043 HB -0.06 0.20 0.12 -0.04 2.12 2.34 2w1iA1 VAL 1043 HG13 0.06 -0.05 -0.15 -0.04 0.97 0.80 2w1iA1 VAL 1043 HG23 0.28 0.04 -0.15 -0.04 0.95 1.07 2w1iA1 LEU 1044 H -0.21 0.54 -0.32 -0.55 8.37 7.84 2w1iA1 LEU 1044 HA -0.04 -0.03 0.41 -0.75 4.35 3.94 2w1iA1 LEU 1044 HB2 -0.54 0.06 0.05 -0.04 1.64 1.16 2w1iA1 LEU 1044 HB3 -0.20 0.17 0.06 -0.04 1.64 1.63 2w1iA1 LEU 1044 HG -0.06 0.02 -0.15 -0.04 1.64 1.41 2w1iA1 LEU 1044 HD13 0.13 -0.03 -0.01 -0.04 0.93 0.98 2w1iA1 LEU 1044 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.68 2w1iA1 TYR 1045 H 0.22 0.48 -0.15 -0.55 8.29 8.29 2w1iA1 TYR 1045 HA 0.11 0.03 0.52 -0.75 4.56 4.47 2w1iA1 TYR 1045 HB2 0.42 0.05 0.14 -0.04 3.06 3.62 2w1iA1 TYR 1045 HB3 0.20 0.11 0.25 -0.04 2.98 3.50 2w1iA1 TYR 1045 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.12 2w1iA1 TYR 1045 HE2 -0.09 0.11 -0.07 -0.04 6.85 6.76 2w1iA1 GLU 1046 H 0.22 0.63 -0.16 -0.55 8.60 8.75 2w1iA1 GLU 1046 HA -0.03 0.03 0.36 -0.75 4.29 3.89 2w1iA1 GLU 1046 HB2 0.16 0.20 0.23 -0.04 2.09 2.64 2w1iA1 GLU 1046 HB3 0.14 -0.12 0.01 -0.04 1.99 1.98 2w1iA1 GLU 1046 HG2 0.30 -0.01 0.06 -0.04 2.34 2.65 2w1iA1 GLU 1046 HG3 0.35 0.35 0.03 -0.04 2.34 3.03 2w1iA1 LEU 1047 H 0.00 0.57 -0.10 -0.55 8.37 8.29 2w1iA1 LEU 1047 HA -0.15 -0.05 0.32 -0.75 4.35 3.73 2w1iA1 LEU 1047 HB2 -0.07 0.15 0.13 -0.04 1.64 1.81 2w1iA1 LEU 1047 HB3 -0.30 -0.05 0.01 -0.04 1.64 1.26 2w1iA1 LEU 1047 HG 0.01 0.21 0.05 -0.04 1.64 1.87 2w1iA1 LEU 1047 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 2w1iA1 LEU 1047 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2w1iA1 PHE 1048 H -0.02 0.46 -0.30 -0.55 8.34 7.93 2w1iA1 PHE 1048 HA -0.53 0.08 0.58 -0.75 4.62 4.00 2w1iA1 PHE 1048 HB2 -0.19 0.14 0.11 -0.04 3.15 3.18 2w1iA1 PHE 1048 HB3 -0.20 -0.00 0.05 -0.04 3.06 2.87 2w1iA1 PHE 1048 HD2 -0.25 0.16 0.01 -0.04 7.28 7.16 2w1iA1 PHE 1048 HE2 -0.67 -0.03 -0.03 -0.04 7.38 6.61 2w1iA1 PHE 1048 HZ -0.20 -0.04 -0.02 -0.04 7.32 7.02 2w1iA1 THR 1049 H -0.27 0.47 -0.19 -0.55 8.28 7.74 2w1iA1 THR 1049 HA -0.09 0.13 0.83 -0.75 4.39 4.50 2w1iA1 THR 1049 HB -0.15 -0.12 0.10 -0.04 4.32 4.10 2w1iA1 THR 1049 HG23 -0.78 0.11 0.02 -0.04 1.22 0.54 2w1iA1 TYR 1050 H -0.38 0.35 -0.40 -0.55 8.29 7.30 2w1iA1 TYR 1050 HA -0.03 0.05 0.25 -0.75 4.56 4.07 2w1iA1 TYR 1050 HB2 -0.02 0.11 -0.11 -0.04 3.06 2.99 2w1iA1 TYR 1050 HB3 -0.02 -0.02 0.21 -0.04 2.98 3.11 2w1iA1 TYR 1050 HD2 -0.01 0.04 -0.06 -0.04 7.15 7.07 2w1iA1 TYR 1050 HE2 0.03 0.08 0.06 -0.04 6.85 6.98 2w1iA1 ILE 1051 H -0.01 0.27 -0.26 -0.55 8.25 7.69 2w1iA1 ILE 1051 HA 0.03 0.00 0.14 -0.75 4.18 3.60 2w1iA1 ILE 1051 HB 0.06 0.11 -0.01 -0.04 1.89 2.00 2w1iA1 ILE 1051 HG12 0.06 -0.03 -0.32 -0.04 1.49 1.16 2w1iA1 ILE 1051 HG13 0.07 0.03 -0.00 -0.04 1.21 1.27 2w1iA1 ILE 1051 HG23 0.07 -0.03 0.04 -0.04 0.93 0.96 2w1iA1 ILE 1051 HD13 0.07 0.00 -0.07 -0.04 0.88 0.85 2w1iA1 GLU 1052 H 0.04 0.44 -0.52 -0.55 8.60 8.01 2w1iA1 GLU 1052 HA 0.02 0.04 0.60 -0.75 4.29 4.21 2w1iA1 GLU 1052 HB2 0.03 0.20 0.13 -0.04 2.09 2.41 2w1iA1 GLU 1052 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 2w1iA1 GLU 1052 HG2 0.01 -0.23 -0.10 -0.04 2.34 1.97 2w1iA1 GLU 1052 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 2w1iA1 LYS 1053 H 0.01 0.17 0.19 -0.55 8.42 8.24 2w1iA1 LYS 1053 HA 0.03 0.12 0.14 -0.75 4.32 3.85 2w1iA1 LYS 1053 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 2w1iA1 LYS 1053 HB3 0.02 -0.02 0.07 -0.04 1.79 1.83 2w1iA1 LYS 1053 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2w1iA1 LYS 1053 HG3 0.03 0.16 0.03 -0.04 1.46 1.64 2w1iA1 LYS 1053 HD2 0.01 -0.07 0.16 -0.04 1.69 1.76 2w1iA1 LYS 1053 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2w1iA1 LYS 1053 HE2 0.02 0.18 0.08 -0.04 2.99 3.23 2w1iA1 LYS 1053 HE3 0.01 0.00 0.05 -0.04 2.99 3.00 2w1iA1 SER 1054 H 0.00 0.08 -0.11 -0.55 8.46 7.88 2w1iA1 SER 1054 HA -0.01 0.11 0.56 -0.75 4.49 4.40 2w1iA1 SER 1054 HB2 -0.01 0.06 -0.00 -0.04 3.95 3.96 2w1iA1 SER 1054 HB3 -0.00 0.00 0.08 -0.04 3.93 3.96 2w1iA1 LYS 1055 H 0.00 0.23 -0.54 -0.55 8.42 7.56 2w1iA1 LYS 1055 HA 0.00 0.19 0.63 -0.75 4.32 4.39 2w1iA1 LYS 1055 HB2 -0.02 0.09 -0.02 -0.04 1.87 1.88 2w1iA1 LYS 1055 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2w1iA1 LYS 1055 HG2 -0.00 -0.19 -0.26 -0.04 1.46 0.96 2w1iA1 LYS 1055 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2w1iA1 LYS 1055 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2w1iA1 LYS 1055 HD3 -0.00 0.07 -0.16 -0.04 1.68 1.55 2w1iA1 LYS 1055 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2w1iA1 LYS 1055 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2w1iA1 SER 1056 H 0.01 0.12 -0.29 -0.55 8.46 7.75 2w1iA1 SER 1056 HA 0.10 0.13 0.41 -0.75 4.49 4.38 2w1iA1 SER 1056 HB2 0.10 -0.02 0.07 -0.04 3.95 4.06 2w1iA1 SER 1056 HB3 0.08 0.06 0.05 -0.04 3.93 4.08 2w1iA1 PRO 1057 HA -0.49 0.11 0.53 -0.51 4.44 4.08 2w1iA1 PRO 1057 HB2 -0.70 -0.04 0.05 -0.04 2.28 1.55 2w1iA1 PRO 1057 HB3 -0.46 0.17 0.08 -0.04 2.02 1.77 2w1iA1 PRO 1057 HG2 -1.01 -0.01 0.04 -0.04 2.03 1.00 2w1iA1 PRO 1057 HG3 -0.35 0.11 0.07 -0.04 2.03 1.81 2w1iA1 PRO 1057 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 2w1iA1 PRO 1057 HD3 0.15 0.17 0.15 -0.04 3.65 4.08 2w1iA1 PRO 1058 HA -1.75 0.05 0.23 -0.51 4.44 2.46 2w1iA1 PRO 1058 HB2 -0.11 0.06 -0.00 -0.04 2.28 2.18 2w1iA1 PRO 1058 HB3 -0.22 0.03 0.02 -0.04 2.02 1.82 2w1iA1 PRO 1058 HG2 0.23 0.05 0.01 -0.04 2.03 2.28 2w1iA1 PRO 1058 HG3 0.35 -0.01 0.01 -0.04 2.03 2.33 2w1iA1 PRO 1058 HD2 0.02 0.06 -0.04 -0.04 3.68 3.69 2w1iA1 PRO 1058 HD3 -0.08 0.12 0.08 -0.04 3.65 3.73 2w1iA1 ALA 1059 H -0.14 0.09 -0.39 -0.55 8.40 7.41 2w1iA1 ALA 1059 HA -0.10 -0.01 0.21 -0.75 4.34 3.69 2w1iA1 ALA 1059 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 2w1iA1 GLU 1060 H -0.22 0.52 -0.29 -0.55 8.60 8.07 2w1iA1 GLU 1060 HA -0.14 0.01 0.37 -0.75 4.29 3.78 2w1iA1 GLU 1060 HB2 -0.40 0.10 0.07 -0.04 2.09 1.81 2w1iA1 GLU 1060 HB3 -0.36 -0.04 -0.04 -0.04 1.99 1.52 2w1iA1 GLU 1060 HG2 -0.09 -0.00 -0.03 -0.04 2.34 2.18 2w1iA1 GLU 1060 HG3 -0.05 0.10 -0.07 -0.04 2.34 2.28 2w1iA1 PHE 1061 H -0.34 0.73 0.04 -0.55 8.34 8.21 2w1iA1 PHE 1061 HA -0.09 0.07 0.49 -0.75 4.62 4.33 2w1iA1 PHE 1061 HB2 -0.38 0.03 -0.00 -0.04 3.15 2.75 2w1iA1 PHE 1061 HB3 0.20 -0.04 -0.12 -0.04 3.06 3.07 2w1iA1 PHE 1061 HD2 -0.09 -0.06 -0.09 -0.04 7.28 6.99 2w1iA1 PHE 1061 HE2 -0.23 0.12 -0.07 -0.04 7.38 7.17 2w1iA1 PHE 1061 HZ -0.41 0.01 -0.04 -0.04 7.32 6.84 2w1iA1 MET 1062 H -0.13 0.59 -0.24 -0.55 8.47 8.15 2w1iA1 MET 1062 HA 0.10 0.03 0.38 -0.75 4.52 4.28 2w1iA1 MET 1062 HB2 -0.07 0.22 0.10 -0.04 2.15 2.35 2w1iA1 MET 1062 HB3 0.01 -0.07 -0.09 -0.04 2.03 1.84 2w1iA1 MET 1062 HG2 -0.12 0.05 0.02 -0.04 2.63 2.53 2w1iA1 MET 1062 HG3 0.03 -0.07 -0.04 -0.04 2.56 2.44 2w1iA1 MET 1062 HE3 0.07 0.04 0.02 -0.04 2.10 2.20 2w1iA1 ARG 1063 H -0.05 0.47 -0.15 -0.55 8.46 8.17 2w1iA1 ARG 1063 HA -0.02 -0.07 0.47 -0.75 4.34 3.97 2w1iA1 ARG 1063 HB2 -0.05 0.16 0.19 -0.04 1.90 2.15 2w1iA1 ARG 1063 HB3 -0.06 0.17 0.18 -0.04 1.80 2.05 2w1iA1 ARG 1063 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.53 2w1iA1 ARG 1063 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.59 2w1iA1 ARG 1063 HD2 -0.03 -0.06 -0.00 -0.04 3.22 3.09 2w1iA1 ARG 1063 HD3 -0.05 0.04 0.01 -0.04 3.22 3.18 2w1iA1 MET 1064 H -0.01 0.50 -0.19 -0.55 8.47 8.21 2w1iA1 MET 1064 HA 0.00 0.01 0.31 -0.75 4.52 4.08 2w1iA1 MET 1064 HB2 0.07 0.08 0.11 -0.04 2.15 2.37 2w1iA1 MET 1064 HB3 0.05 -0.04 -0.06 -0.04 2.03 1.94 2w1iA1 MET 1064 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.52 2w1iA1 MET 1064 HG3 -0.07 0.09 0.05 -0.04 2.56 2.58 2w1iA1 MET 1064 HE3 -0.34 -0.03 -0.34 -0.04 2.10 1.35 2w1iA1 ILE 1065 H 0.07 0.43 -0.23 -0.55 8.25 7.97 2w1iA1 ILE 1065 HA 0.04 0.13 0.80 -0.75 4.18 4.40 2w1iA1 ILE 1065 HB 0.07 -0.12 0.05 -0.04 1.89 1.84 2w1iA1 ILE 1065 HG12 0.10 0.10 0.04 -0.04 1.49 1.70 2w1iA1 ILE 1065 HG13 0.03 0.11 -0.30 -0.04 1.21 1.01 2w1iA1 ILE 1065 HG23 0.13 0.04 -0.17 -0.04 0.93 0.89 2w1iA1 ILE 1065 HD13 0.16 -0.05 -0.06 -0.04 0.88 0.88 2w1iA1 GLY 1066 H 0.01 0.36 -0.38 -0.55 8.43 7.87 2w1iA1 GLY 1066 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 2w1iA1 GLY 1066 HA3 -0.05 0.09 0.84 -0.51 4.01 4.38 2w1iA1 ASN 1067 H -0.01 0.14 0.16 -0.55 8.53 8.27 2w1iA1 ASN 1067 HA 0.02 0.14 0.54 -0.75 4.76 4.71 2w1iA1 ASN 1067 HB2 0.00 -0.04 0.05 -0.04 2.88 2.86 2w1iA1 ASN 1067 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 2w1iA1 ASN 1067 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2w1iA1 ASN 1067 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.71 2w1iA1 ASP 1068 H -0.01 0.03 -0.28 -0.55 8.40 7.59 2w1iA1 ASP 1068 HA 0.00 0.10 0.55 -0.75 4.63 4.53 2w1iA1 ASP 1068 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 2w1iA1 ASP 1068 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.68 2w1iA1 LYS 1069 H -0.01 0.43 -0.46 -0.55 8.42 7.83 2w1iA1 LYS 1069 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 2w1iA1 LYS 1069 HB2 0.03 0.08 -0.03 -0.04 1.87 1.91 2w1iA1 LYS 1069 HB3 0.07 -0.13 -0.21 -0.04 1.79 1.48 2w1iA1 LYS 1069 HG2 -0.12 0.11 -0.08 -0.04 1.46 1.32 2w1iA1 LYS 1069 HG3 -0.28 0.03 -0.08 -0.04 1.46 1.08 2w1iA1 LYS 1069 HD2 -0.45 -0.05 -0.06 -0.04 1.69 1.09 2w1iA1 LYS 1069 HD3 -0.10 -0.06 -0.20 -0.04 1.68 1.28 2w1iA1 LYS 1069 HE2 -0.19 -0.08 -0.03 -0.04 2.99 2.65 2w1iA1 LYS 1069 HE3 -0.15 -0.12 -0.02 -0.04 2.99 2.66 2w1iA1 GLN 1070 H 0.05 0.15 0.17 -0.55 8.47 8.29 2w1iA1 GLN 1070 HA 0.05 0.20 0.88 -0.75 4.36 4.73 2w1iA1 GLN 1070 HB2 0.03 -0.02 0.04 -0.04 2.15 2.15 2w1iA1 GLN 1070 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.93 2w1iA1 GLN 1070 HG2 0.03 0.07 -0.18 -0.04 2.40 2.28 2w1iA1 GLN 1070 HG3 0.02 0.24 -0.40 -0.04 2.39 2.21 2w1iA1 GLN 1070 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2w1iA1 GLN 1070 HE22 0.02 0.02 -0.04 -0.04 7.69 7.66 2w1iA1 GLY 1071 H 0.04 0.18 0.14 -0.55 8.43 8.24 2w1iA1 GLY 1071 HA2 0.03 0.09 0.34 -0.51 4.01 3.95 2w1iA1 GLY 1071 HA3 0.02 0.02 0.46 -0.51 4.01 4.01 2w1iA1 GLN 1072 H 0.02 0.17 0.21 -0.55 8.47 8.32 2w1iA1 GLN 1072 HA 0.02 0.06 0.39 -0.75 4.36 4.08 2w1iA1 GLN 1072 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2w1iA1 GLN 1072 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2w1iA1 GLN 1072 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.33 2w1iA1 GLN 1072 HG3 0.01 0.03 0.08 -0.04 2.39 2.48 2w1iA1 GLN 1072 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2w1iA1 GLN 1072 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 2w1iA1 MET 1073 H 0.05 0.28 -0.23 -0.55 8.47 8.02 2w1iA1 MET 1073 HA 0.13 0.02 0.47 -0.75 4.52 4.39 2w1iA1 MET 1073 HB2 0.11 0.09 0.06 -0.04 2.15 2.37 2w1iA1 MET 1073 HB3 0.29 0.01 0.00 -0.04 2.03 2.29 2w1iA1 MET 1073 HG2 0.02 -0.01 0.08 -0.04 2.63 2.68 2w1iA1 MET 1073 HG3 0.05 0.03 0.05 -0.04 2.56 2.64 2w1iA1 MET 1073 HE3 -0.16 0.00 0.02 -0.04 2.10 1.92 2w1iA1 ILE 1074 H 0.09 0.62 -0.35 -0.55 8.25 8.05 2w1iA1 ILE 1074 HA 0.14 0.08 0.30 -0.75 4.18 3.95 2w1iA1 ILE 1074 HB 0.03 0.08 -0.03 -0.04 1.89 1.93 2w1iA1 ILE 1074 HG12 0.12 0.10 -0.16 -0.04 1.49 1.51 2w1iA1 ILE 1074 HG13 0.08 -0.12 -0.41 -0.04 1.21 0.72 2w1iA1 ILE 1074 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.70 2w1iA1 ILE 1074 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 2w1iA1 VAL 1075 H 0.04 0.29 -0.33 -0.55 8.24 7.68 2w1iA1 VAL 1075 HA -0.08 0.04 0.33 -0.75 4.13 3.67 2w1iA1 VAL 1075 HB 0.02 0.18 0.14 -0.04 2.12 2.41 2w1iA1 VAL 1075 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 2w1iA1 VAL 1075 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 2w1iA1 PHE 1076 H 0.16 0.27 -0.07 -0.55 8.34 8.16 2w1iA1 PHE 1076 HA -0.09 0.04 0.40 -0.75 4.62 4.22 2w1iA1 PHE 1076 HB2 -0.08 -0.02 0.11 -0.04 3.15 3.12 2w1iA1 PHE 1076 HB3 -0.12 0.08 0.20 -0.04 3.06 3.18 2w1iA1 PHE 1076 HD2 -0.64 0.03 -0.06 -0.04 7.28 6.57 2w1iA1 PHE 1076 HE2 -0.25 0.01 -0.02 -0.04 7.38 7.07 2w1iA1 PHE 1076 HZ -0.11 0.00 -0.02 -0.04 7.32 7.16 2w1iA1 HIS 1077 H 0.21 0.57 -0.22 -0.55 8.41 8.43 2w1iA1 HIS 1077 HA -0.16 0.03 0.45 -0.75 4.63 4.20 2w1iA1 HIS 1077 HB2 0.09 0.09 0.10 -0.04 3.26 3.50 2w1iA1 HIS 1077 HB3 0.05 0.02 0.05 -0.04 3.20 3.28 2w1iA1 HIS 1077 HD2 0.20 0.07 -0.04 -0.04 6.97 7.15 2w1iA1 HIS 1077 HE1 0.19 -0.02 -0.00 -0.04 7.75 7.87 2w1iA1 LEU 1078 H 0.02 0.52 -0.13 -0.55 8.37 8.24 2w1iA1 LEU 1078 HA -0.04 0.04 0.51 -0.75 4.35 4.11 2w1iA1 LEU 1078 HB2 -0.07 0.11 0.06 -0.04 1.64 1.69 2w1iA1 LEU 1078 HB3 -0.14 0.04 0.09 -0.04 1.64 1.59 2w1iA1 LEU 1078 HG -0.28 0.01 -0.18 -0.04 1.64 1.14 2w1iA1 LEU 1078 HD13 -0.52 -0.01 -0.05 -0.04 0.93 0.32 2w1iA1 LEU 1078 HD23 -0.38 -0.01 -0.19 -0.04 0.89 0.28 2w1iA1 ILE 1079 H -0.15 0.60 -0.17 -0.55 8.25 7.98 2w1iA1 ILE 1079 HA -0.16 0.00 0.37 -0.75 4.18 3.64 2w1iA1 ILE 1079 HB -0.25 0.12 0.17 -0.04 1.89 1.90 2w1iA1 ILE 1079 HG12 -0.14 -0.08 -0.03 -0.04 1.49 1.20 2w1iA1 ILE 1079 HG13 -0.13 0.12 0.05 -0.04 1.21 1.21 2w1iA1 ILE 1079 HG23 -0.15 -0.02 -0.11 -0.04 0.93 0.61 2w1iA1 ILE 1079 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.61 2w1iA1 GLU 1080 H -0.33 0.45 -0.09 -0.55 8.60 8.08 2w1iA1 GLU 1080 HA -0.17 -0.02 0.34 -0.75 4.29 3.68 2w1iA1 GLU 1080 HB2 -0.23 0.10 0.14 -0.04 2.09 2.06 2w1iA1 GLU 1080 HB3 -0.14 -0.02 -0.01 -0.04 1.99 1.78 2w1iA1 GLU 1080 HG2 -0.88 0.18 0.12 -0.04 2.34 1.72 2w1iA1 GLU 1080 HG3 -0.53 -0.04 0.02 -0.04 2.34 1.76 2w1iA1 LEU 1081 H -0.06 0.58 -0.22 -0.55 8.37 8.12 2w1iA1 LEU 1081 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 2w1iA1 LEU 1081 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 2w1iA1 LEU 1081 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 2w1iA1 LEU 1081 HG 0.09 0.02 -0.28 -0.04 1.64 1.43 2w1iA1 LEU 1081 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 2w1iA1 LEU 1081 HD23 0.20 -0.01 -0.15 -0.04 0.89 0.89 2w1iA1 LEU 1082 H -0.04 0.76 -0.01 -0.55 8.37 8.53 2w1iA1 LEU 1082 HA 0.11 0.20 0.46 -0.75 4.35 4.36 2w1iA1 LEU 1082 HB2 -0.09 0.05 0.16 -0.04 1.64 1.72 2w1iA1 LEU 1082 HB3 0.05 -0.11 0.03 -0.04 1.64 1.57 2w1iA1 LEU 1082 HG -0.12 0.09 0.05 -0.04 1.64 1.61 2w1iA1 LEU 1082 HD13 -0.28 -0.03 -0.07 -0.04 0.93 0.50 2w1iA1 LEU 1082 HD23 0.29 0.03 -0.01 -0.04 0.89 1.17 2w1iA1 LYS 1083 H -0.05 0.72 -0.12 -0.55 8.42 8.42 2w1iA1 LYS 1083 HA -0.01 -0.07 0.43 -0.75 4.32 3.91 2w1iA1 LYS 1083 HB2 -0.08 0.03 0.07 -0.04 1.87 1.86 2w1iA1 LYS 1083 HB3 -0.06 0.13 0.12 -0.04 1.79 1.94 2w1iA1 LYS 1083 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2w1iA1 LYS 1083 HG3 -0.04 -0.08 0.04 -0.04 1.46 1.34 2w1iA1 LYS 1083 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.51 2w1iA1 LYS 1083 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.58 2w1iA1 LYS 1083 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2w1iA1 LYS 1083 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 2w1iA1 ASN 1084 H 0.00 0.49 -0.31 -0.55 8.53 8.17 2w1iA1 ASN 1084 HA 0.01 0.09 0.76 -0.75 4.76 4.87 2w1iA1 ASN 1084 HB2 0.01 0.14 0.14 -0.04 2.88 3.12 2w1iA1 ASN 1084 HB3 0.01 -0.07 0.19 -0.04 2.79 2.88 2w1iA1 ASN 1084 HD21 -0.02 -0.12 -0.03 -0.04 7.03 6.82 2w1iA1 ASN 1084 HD22 -0.02 0.26 -0.02 -0.04 7.74 7.92 2w1iA1 ASN 1085 H 0.06 0.46 -0.35 -0.55 8.53 8.15 2w1iA1 ASN 1085 HA 0.09 0.07 0.27 -0.75 4.76 4.44 2w1iA1 ASN 1085 HB2 0.04 0.20 0.06 -0.04 2.88 3.14 2w1iA1 ASN 1085 HB3 0.05 -0.07 0.19 -0.04 2.79 2.92 2w1iA1 ASN 1085 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 2w1iA1 ASN 1085 HD22 0.03 0.05 -0.20 -0.04 7.74 7.58 2w1iA1 GLY 1086 H 0.05 0.41 -0.26 -0.55 8.43 8.09 2w1iA1 GLY 1086 HA2 0.03 0.01 0.64 -0.51 4.01 4.19 2w1iA1 GLY 1086 HA3 0.06 -0.03 0.19 -0.51 4.01 3.72 2w1iA1 ARG 1087 H -0.01 0.23 0.14 -0.55 8.46 8.26 2w1iA1 ARG 1087 HA -0.13 0.09 0.67 -0.75 4.34 4.21 2w1iA1 ARG 1087 HB2 0.04 0.09 -0.15 -0.04 1.90 1.84 2w1iA1 ARG 1087 HB3 0.01 0.08 -0.12 -0.04 1.80 1.73 2w1iA1 ARG 1087 HG2 0.16 0.01 -0.05 -0.04 1.67 1.74 2w1iA1 ARG 1087 HG3 -0.14 -0.08 0.01 -0.04 1.67 1.42 2w1iA1 ARG 1087 HD2 0.05 0.17 -0.05 -0.04 3.22 3.35 2w1iA1 ARG 1087 HD3 0.08 -0.05 -0.58 -0.04 3.22 2.64 2w1iA1 LEU 1088 H -0.85 0.10 0.07 -0.55 8.37 7.15 2w1iA1 LEU 1088 HA -0.55 0.08 0.53 -0.75 4.35 3.65 2w1iA1 LEU 1088 HB2 -1.05 -0.03 0.07 -0.04 1.64 0.59 2w1iA1 LEU 1088 HB3 -1.11 0.12 -0.00 -0.04 1.64 0.61 2w1iA1 LEU 1088 HG -1.38 -0.03 0.02 -0.04 1.64 0.21 2w1iA1 LEU 1088 HD13 -1.33 -0.00 0.01 -0.04 0.93 -0.43 2w1iA1 LEU 1088 HD23 -1.15 0.00 -0.03 -0.04 0.89 -0.33 2w1iA1 PRO 1089 HA 0.05 0.06 0.37 -0.51 4.44 4.42 2w1iA1 PRO 1089 HB2 -0.02 0.09 -0.07 -0.04 2.28 2.24 2w1iA1 PRO 1089 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2w1iA1 PRO 1089 HG2 0.06 0.02 -0.11 -0.04 2.03 1.96 2w1iA1 PRO 1089 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 2w1iA1 PRO 1089 HD2 -0.21 0.04 0.16 -0.04 3.68 3.63 2w1iA1 PRO 1089 HD3 -0.16 0.17 0.19 -0.04 3.65 3.82 2w1iA1 ARG 1090 H -0.20 0.06 0.12 -0.55 8.46 7.88 2w1iA1 ARG 1090 HA -0.20 0.11 0.51 -0.75 4.34 4.00 2w1iA1 ARG 1090 HB2 -2.02 -0.01 0.12 -0.04 1.90 -0.04 2w1iA1 ARG 1090 HB3 -0.49 -0.07 0.15 -0.04 1.80 1.35 2w1iA1 ARG 1090 HG2 -0.26 0.26 -0.27 -0.04 1.67 1.35 2w1iA1 ARG 1090 HG3 -0.55 -0.03 0.01 -0.04 1.67 1.06 2w1iA1 ARG 1090 HD2 -0.23 -0.07 -0.05 -0.04 3.22 2.84 2w1iA1 ARG 1090 HD3 -0.18 0.03 -0.03 -0.04 3.22 3.00 2w1iA1 PRO 1091 HA -0.02 0.01 0.41 -0.51 4.44 4.32 2w1iA1 PRO 1091 HB2 -0.02 0.03 -0.18 -0.04 2.28 2.08 2w1iA1 PRO 1091 HB3 -0.11 0.05 -0.10 -0.04 2.02 1.81 2w1iA1 PRO 1091 HG2 -0.10 -0.03 -0.01 -0.04 2.03 1.85 2w1iA1 PRO 1091 HG3 -0.38 0.10 0.03 -0.04 2.03 1.74 2w1iA1 PRO 1091 HD2 0.01 -0.01 0.16 -0.04 3.68 3.79 2w1iA1 PRO 1091 HD3 0.27 0.27 0.26 -0.04 3.65 4.42 2w1iA1 ASP 1092 H -0.01 0.09 0.15 -0.55 8.40 8.08 2w1iA1 ASP 1092 HA -0.01 -0.01 0.48 -0.75 4.63 4.33 2w1iA1 ASP 1092 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 2w1iA1 ASP 1092 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 2w1iA1 GLY 1093 H 0.01 0.11 0.20 -0.55 8.43 8.20 2w1iA1 GLY 1093 HA2 0.06 -0.05 0.29 -0.51 4.01 3.80 2w1iA1 GLY 1093 HA3 0.13 0.09 0.33 -0.51 4.01 4.04 2w1iA1 CYS 1094 H -0.02 0.47 -0.21 -0.55 8.50 8.20 2w1iA1 CYS 1094 HA -0.09 0.07 0.39 -0.75 4.58 4.20 2w1iA1 CYS 1094 HB2 -0.09 0.08 -0.01 -0.04 2.97 2.91 2w1iA1 CYS 1094 HB3 -0.15 -0.03 0.07 -0.04 2.97 2.81 2w1iA1 PRO 1095 HA -0.02 0.08 0.49 -0.51 4.44 4.48 2w1iA1 PRO 1095 HB2 -0.16 -0.19 -0.05 -0.04 2.28 1.84 2w1iA1 PRO 1095 HB3 -0.01 0.05 0.13 -0.04 2.02 2.14 2w1iA1 PRO 1095 HG2 -0.29 0.00 0.07 -0.04 2.03 1.78 2w1iA1 PRO 1095 HG3 0.12 0.07 0.12 -0.04 2.03 2.29 2w1iA1 PRO 1095 HD2 -0.66 0.07 0.23 -0.04 3.68 3.27 2w1iA1 PRO 1095 HD3 -0.04 0.32 0.29 -0.04 3.65 4.18 2w1iA1 ASP 1096 H -0.03 0.14 0.21 -0.55 8.40 8.18 2w1iA1 ASP 1096 HA 0.01 0.21 0.35 -0.75 4.63 4.45 2w1iA1 ASP 1096 HB2 -0.00 0.04 0.17 -0.04 2.71 2.88 2w1iA1 ASP 1096 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.74 2w1iA1 GLU 1097 H -0.04 0.11 0.02 -0.55 8.60 8.14 2w1iA1 GLU 1097 HA -0.05 0.14 0.56 -0.75 4.29 4.19 2w1iA1 GLU 1097 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 2w1iA1 GLU 1097 HB3 -0.03 0.03 0.07 -0.04 1.99 2.03 2w1iA1 GLU 1097 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.23 2w1iA1 GLU 1097 HG3 -0.04 0.03 -0.16 -0.04 2.34 2.14 2w1iA1 ILE 1098 H -0.14 0.13 -0.63 -0.55 8.25 7.07 2w1iA1 ILE 1098 HA -0.16 0.14 0.77 -0.75 4.18 4.18 2w1iA1 ILE 1098 HB -0.53 0.19 -0.04 -0.04 1.89 1.47 2w1iA1 ILE 1098 HG12 -0.19 -0.14 -0.12 -0.04 1.49 1.00 2w1iA1 ILE 1098 HG13 -0.41 0.05 -0.02 -0.04 1.21 0.77 2w1iA1 ILE 1098 HG23 -0.67 0.01 -0.07 -0.04 0.93 0.15 2w1iA1 ILE 1098 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 2w1iA1 TYR 1099 H -0.04 0.33 -0.14 -0.55 8.29 7.89 2w1iA1 TYR 1099 HA -0.20 0.09 0.47 -0.75 4.56 4.16 2w1iA1 TYR 1099 HB2 -0.13 0.08 0.09 -0.04 3.06 3.07 2w1iA1 TYR 1099 HB3 -0.11 0.12 0.14 -0.04 2.98 3.10 2w1iA1 TYR 1099 HD2 -0.04 0.00 0.02 -0.04 7.15 7.09 2w1iA1 TYR 1099 HE2 0.09 0.09 -0.07 -0.04 6.85 6.92 2w1iA1 MET 1100 H -0.12 0.16 -0.32 -0.55 8.47 7.65 2w1iA1 MET 1100 HA -0.34 0.13 0.56 -0.75 4.52 4.11 2w1iA1 MET 1100 HB2 -0.10 -0.02 0.08 -0.04 2.15 2.06 2w1iA1 MET 1100 HB3 -0.13 0.02 -0.10 -0.04 2.03 1.78 2w1iA1 MET 1100 HG2 -0.11 0.01 0.00 -0.04 2.63 2.50 2w1iA1 MET 1100 HG3 -0.10 0.03 -0.03 -0.04 2.56 2.42 2w1iA1 MET 1100 HE3 -0.00 0.00 -0.21 -0.04 2.10 1.85 2w1iA1 ILE 1101 H -0.17 0.18 -0.35 -0.55 8.25 7.36 2w1iA1 ILE 1101 HA -0.17 0.05 0.48 -0.75 4.18 3.79 2w1iA1 ILE 1101 HB -0.13 0.15 0.09 -0.04 1.89 1.97 2w1iA1 ILE 1101 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 2w1iA1 ILE 1101 HG13 -0.09 -0.02 0.04 -0.04 1.21 1.10 2w1iA1 ILE 1101 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.74 2w1iA1 ILE 1101 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.87 2w1iA1 MET 1102 H -0.38 0.32 -0.33 -0.55 8.47 7.53 2w1iA1 MET 1102 HA -0.86 -0.01 0.42 -0.75 4.52 3.31 2w1iA1 MET 1102 HB2 -0.60 0.16 0.14 -0.04 2.15 1.81 2w1iA1 MET 1102 HB3 -1.69 0.03 -0.03 -0.04 2.03 0.31 2w1iA1 MET 1102 HG2 -0.33 0.09 0.06 -0.04 2.63 2.41 2w1iA1 MET 1102 HG3 -0.30 -0.00 0.03 -0.04 2.56 2.25 2w1iA1 MET 1102 HE3 0.59 0.03 -0.01 -0.04 2.10 2.67 2w1iA1 THR 1103 H -0.68 0.35 -0.21 -0.55 8.28 7.20 2w1iA1 THR 1103 HA -0.38 0.07 0.24 -0.75 4.39 3.57 2w1iA1 THR 1103 HB -0.19 0.01 0.03 -0.04 4.32 4.13 2w1iA1 THR 1103 HG23 -0.61 0.06 0.05 -0.04 1.22 0.68 2w1iA1 GLU 1104 H -0.33 0.46 -0.28 -0.55 8.60 7.90 2w1iA1 GLU 1104 HA -0.13 0.04 0.44 -0.75 4.29 3.88 2w1iA1 GLU 1104 HB2 -0.18 0.04 0.12 -0.04 2.09 2.02 2w1iA1 GLU 1104 HB3 -0.12 -0.03 -0.01 -0.04 1.99 1.79 2w1iA1 GLU 1104 HG2 -0.10 -0.03 0.02 -0.04 2.34 2.19 2w1iA1 GLU 1104 HG3 -0.15 0.03 0.02 -0.04 2.34 2.19 2w1iA1 CYS 1105 H -0.39 0.42 -0.24 -0.55 8.50 7.74 2w1iA1 CYS 1105 HA -0.11 -0.02 0.50 -0.75 4.58 4.19 2w1iA1 CYS 1105 HB2 -0.69 0.23 0.20 -0.04 2.97 2.67 2w1iA1 CYS 1105 HB3 -0.18 -0.04 -0.03 -0.04 2.97 2.67 2w1iA1 TRP 1106 H -0.60 0.39 -0.21 -0.55 7.97 7.01 2w1iA1 TRP 1106 HA -1.51 0.02 0.57 -0.75 4.62 2.95 2w1iA1 TRP 1106 HB2 -0.50 0.03 0.19 -0.04 3.23 2.92 2w1iA1 TRP 1106 HB3 -1.23 -0.03 0.07 -0.04 3.23 1.99 2w1iA1 TRP 1106 HD1 -1.79 0.00 -0.10 -0.04 7.22 5.30 2w1iA1 TRP 1106 HE1 -0.37 -0.10 -0.28 -0.04 10.20 9.41 2w1iA1 TRP 1106 HE3 -0.27 0.02 -0.07 -0.04 7.59 7.23 2w1iA1 TRP 1106 HZ2 -0.17 0.01 -0.15 -0.04 7.44 7.09 2w1iA1 TRP 1106 HZ3 -0.07 0.13 -0.08 -0.04 7.13 7.07 2w1iA1 TRP 1106 HH2 -0.06 0.02 -0.06 -0.04 7.19 7.05 2w1iA1 ASN 1107 H 0.25 0.49 -0.22 -0.55 8.53 8.50 2w1iA1 ASN 1107 HA 0.15 0.09 0.76 -0.75 4.76 5.00 2w1iA1 ASN 1107 HB2 0.03 0.34 -0.16 -0.04 2.88 3.05 2w1iA1 ASN 1107 HB3 0.11 0.01 -0.08 -0.04 2.79 2.78 2w1iA1 ASN 1107 HD21 0.01 -0.12 -0.02 -0.04 7.03 6.86 2w1iA1 ASN 1107 HD22 -0.00 0.17 -0.05 -0.04 7.74 7.82 2w1iA1 ASN 1108 H 0.18 0.19 0.09 -0.55 8.53 8.45 2w1iA1 ASN 1108 HA 0.19 0.05 0.37 -0.75 4.76 4.61 2w1iA1 ASN 1108 HB2 0.08 -0.04 0.14 -0.04 2.88 3.01 2w1iA1 ASN 1108 HB3 0.05 -0.05 0.03 -0.04 2.79 2.78 2w1iA1 ASN 1108 HD21 0.12 0.19 0.08 -0.04 7.03 7.38 2w1iA1 ASN 1108 HD22 0.09 -0.09 0.08 -0.04 7.74 7.78 2w1iA1 ASN 1109 H 0.08 0.09 -0.12 -0.55 8.53 8.04 2w1iA1 ASN 1109 HA 0.03 0.00 0.52 -0.75 4.76 4.56 2w1iA1 ASN 1109 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 2w1iA1 ASN 1109 HB3 0.04 0.06 0.11 -0.04 2.79 2.95 2w1iA1 ASN 1109 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 2w1iA1 ASN 1109 HD22 0.01 0.05 0.00 -0.04 7.74 7.77 2w1iA1 VAL 1110 H 0.02 0.13 0.23 -0.55 8.24 8.07 2w1iA1 VAL 1110 HA 0.07 0.20 0.12 -0.75 4.13 3.76 2w1iA1 VAL 1110 HB -0.00 -0.06 0.15 -0.04 2.12 2.17 2w1iA1 VAL 1110 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2w1iA1 VAL 1110 HG23 -0.03 0.03 0.09 -0.04 0.95 1.00 2w1iA1 ASN 1111 H 0.01 0.03 -0.10 -0.55 8.53 7.94 2w1iA1 ASN 1111 HA 0.01 0.09 0.44 -0.75 4.76 4.54 2w1iA1 ASN 1111 HB2 0.01 -0.03 0.02 -0.04 2.88 2.83 2w1iA1 ASN 1111 HB3 0.00 0.05 0.01 -0.04 2.79 2.81 2w1iA1 ASN 1111 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2w1iA1 ASN 1111 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2w1iA1 GLN 1112 H 0.02 0.22 -0.43 -0.55 8.47 7.73 2w1iA1 GLN 1112 HA -0.00 0.07 0.47 -0.75 4.36 4.15 2w1iA1 GLN 1112 HB2 0.02 0.08 0.04 -0.04 2.15 2.25 2w1iA1 GLN 1112 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2w1iA1 GLN 1112 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.37 2w1iA1 GLN 1112 HG3 0.01 -0.10 -0.06 -0.04 2.39 2.20 2w1iA1 GLN 1112 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 2w1iA1 GLN 1112 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2w1iA1 ARG 1113 H 0.02 0.20 -0.43 -0.55 8.46 7.69 2w1iA1 ARG 1113 HA -0.02 0.26 0.56 -0.75 4.34 4.38 2w1iA1 ARG 1113 HB2 0.02 -0.07 0.12 -0.04 1.90 1.92 2w1iA1 ARG 1113 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 2w1iA1 ARG 1113 HG2 0.10 0.19 0.13 -0.04 1.67 2.05 2w1iA1 ARG 1113 HG3 0.09 -0.03 -0.02 -0.04 1.67 1.67 2w1iA1 ARG 1113 HD2 0.11 -0.06 0.11 -0.04 3.22 3.34 2w1iA1 ARG 1113 HD3 0.21 -0.04 0.10 -0.04 3.22 3.45 2w1iA1 PRO 1114 HA -0.07 0.01 0.43 -0.51 4.44 4.29 2w1iA1 PRO 1114 HB2 -0.15 0.04 -0.10 -0.04 2.28 2.02 2w1iA1 PRO 1114 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.93 2w1iA1 PRO 1114 HG2 -0.15 -0.01 -0.03 -0.04 2.03 1.80 2w1iA1 PRO 1114 HG3 -0.12 0.03 -0.03 -0.04 2.03 1.87 2w1iA1 PRO 1114 HD2 -0.09 0.20 -0.06 -0.04 3.68 3.68 2w1iA1 PRO 1114 HD3 -0.08 0.17 0.03 -0.04 3.65 3.72 2w1iA1 SER 1115 H -0.08 0.05 0.18 -0.55 8.46 8.06 2w1iA1 SER 1115 HA -0.15 0.24 0.76 -0.75 4.49 4.59 2w1iA1 SER 1115 HB2 -0.00 -0.12 0.16 -0.04 3.95 3.95 2w1iA1 SER 1115 HB3 -0.03 0.19 0.15 -0.04 3.93 4.20 2w1iA1 PHE 1116 H -0.01 0.24 0.15 -0.55 8.34 8.17 2w1iA1 PHE 1116 HA -0.18 0.14 0.58 -0.75 4.62 4.40 2w1iA1 PHE 1116 HB2 -0.05 0.01 0.09 -0.04 3.15 3.16 2w1iA1 PHE 1116 HB3 -0.10 0.12 0.05 -0.04 3.06 3.09 2w1iA1 PHE 1116 HD2 -0.23 -0.02 0.03 -0.04 7.28 7.02 2w1iA1 PHE 1116 HE2 -0.16 0.01 -0.03 -0.04 7.38 7.16 2w1iA1 PHE 1116 HZ 0.11 0.06 -0.32 -0.04 7.32 7.13 2w1iA1 ARG 1117 H 0.08 0.12 -0.09 -0.55 8.46 8.01 2w1iA1 ARG 1117 HA 0.05 0.12 0.45 -0.75 4.34 4.21 2w1iA1 ARG 1117 HB2 0.05 0.05 0.12 -0.04 1.90 2.07 2w1iA1 ARG 1117 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 2w1iA1 ARG 1117 HG2 0.02 0.01 -0.12 -0.04 1.67 1.54 2w1iA1 ARG 1117 HG3 0.03 0.01 0.06 -0.04 1.67 1.73 2w1iA1 ARG 1117 HD2 0.02 0.03 0.00 -0.04 3.22 3.24 2w1iA1 ARG 1117 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 2w1iA1 ASP 1118 H -0.02 0.06 -0.27 -0.55 8.40 7.63 2w1iA1 ASP 1118 HA -0.01 0.10 0.51 -0.75 4.63 4.47 2w1iA1 ASP 1118 HB2 -0.05 0.02 0.11 -0.04 2.71 2.75 2w1iA1 ASP 1118 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 2w1iA1 LEU 1119 H -0.07 0.42 -0.21 -0.55 8.37 7.97 2w1iA1 LEU 1119 HA -0.05 0.05 0.46 -0.75 4.35 4.06 2w1iA1 LEU 1119 HB2 -0.16 -0.01 0.21 -0.04 1.64 1.64 2w1iA1 LEU 1119 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.35 2w1iA1 LEU 1119 HG -0.18 0.05 -0.06 -0.04 1.64 1.40 2w1iA1 LEU 1119 HD13 -0.61 -0.01 -0.22 -0.04 0.93 0.05 2w1iA1 LEU 1119 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 2w1iA1 ALA 1120 H 0.01 0.67 -0.15 -0.55 8.40 8.38 2w1iA1 ALA 1120 HA 0.04 0.01 0.36 -0.75 4.34 4.00 2w1iA1 ALA 1120 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2w1iA1 LEU 1121 H 0.01 0.43 -0.14 -0.55 8.37 8.13 2w1iA1 LEU 1121 HA 0.02 0.02 0.50 -0.75 4.35 4.14 2w1iA1 LEU 1121 HB2 0.00 0.07 0.21 -0.04 1.64 1.88 2w1iA1 LEU 1121 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2w1iA1 LEU 1121 HG 0.02 -0.01 0.07 -0.04 1.64 1.68 2w1iA1 LEU 1121 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2w1iA1 LEU 1121 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2w1iA1 ARG 1122 H -0.00 0.63 -0.14 -0.55 8.46 8.40 2w1iA1 ARG 1122 HA -0.00 -0.03 0.35 -0.75 4.34 3.91 2w1iA1 ARG 1122 HB2 -0.01 0.14 0.22 -0.04 1.90 2.20 2w1iA1 ARG 1122 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 2w1iA1 ARG 1122 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 2w1iA1 ARG 1122 HG3 -0.02 0.06 0.10 -0.04 1.67 1.77 2w1iA1 ARG 1122 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2w1iA1 ARG 1122 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 2w1iA1 VAL 1123 H 0.03 0.66 -0.10 -0.55 8.24 8.28 2w1iA1 VAL 1123 HA 0.04 -0.01 0.46 -0.75 4.13 3.87 2w1iA1 VAL 1123 HB 0.07 0.08 0.13 -0.04 2.12 2.35 2w1iA1 VAL 1123 HG13 0.09 -0.04 -0.10 -0.04 0.97 0.88 2w1iA1 VAL 1123 HG23 0.13 0.01 -0.02 -0.04 0.95 1.03 2w1iA1 ASP 1124 H 0.03 0.66 -0.02 -0.55 8.40 8.53 2w1iA1 ASP 1124 HA 0.03 -0.02 0.50 -0.75 4.63 4.39 2w1iA1 ASP 1124 HB2 0.02 0.15 0.24 -0.04 2.71 3.08 2w1iA1 ASP 1124 HB3 0.02 -0.07 0.03 -0.04 2.70 2.65 2w1iA1 GLN 1125 H 0.02 0.68 -0.13 -0.55 8.47 8.49 2w1iA1 GLN 1125 HA 0.01 -0.03 0.42 -0.75 4.36 4.01 2w1iA1 GLN 1125 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 2w1iA1 GLN 1125 HB3 0.00 0.16 0.16 -0.04 2.02 2.30 2w1iA1 GLN 1125 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 2w1iA1 GLN 1125 HG3 0.00 -0.03 -0.17 -0.04 2.39 2.16 2w1iA1 GLN 1125 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 2w1iA1 GLN 1125 HE22 0.01 -0.05 0.06 -0.04 7.69 7.66 2w1iA1 ILE 1126 H 0.01 0.56 -0.08 -0.55 8.25 8.20 2w1iA1 ILE 1126 HA 0.01 -0.01 0.50 -0.75 4.18 3.93 2w1iA1 ILE 1126 HB 0.02 0.14 0.16 -0.04 1.89 2.17 2w1iA1 ILE 1126 HG12 -0.01 -0.10 0.00 -0.04 1.49 1.35 2w1iA1 ILE 1126 HG13 0.00 0.05 0.08 -0.04 1.21 1.29 2w1iA1 ILE 1126 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.75 2w1iA1 ILE 1126 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2w1iA1 ARG 1127 H 0.03 0.54 -0.12 -0.55 8.46 8.36 2w1iA1 ARG 1127 HA 0.03 -0.04 0.44 -0.75 4.34 4.02 2w1iA1 ARG 1127 HB2 0.02 0.17 0.13 -0.04 1.90 2.18 2w1iA1 ARG 1127 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 2w1iA1 ARG 1127 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.57 2w1iA1 ARG 1127 HG3 0.04 0.07 0.01 -0.04 1.67 1.76 2w1iA1 ARG 1127 HD2 0.04 0.09 -0.40 -0.04 3.22 2.91 2w1iA1 ARG 1127 HD3 0.04 0.00 -0.11 -0.04 3.22 3.10 2w1iA1 ASP 1128 H 0.02 0.49 -0.22 -0.55 8.40 8.14 2w1iA1 ASP 1128 HA 0.01 0.01 0.53 -0.75 4.63 4.43 2w1iA1 ASP 1128 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2w1iA1 ASP 1128 HB3 0.01 0.08 0.18 -0.04 2.70 2.93 2w1iA1 GLN 1129 H 0.01 0.41 -0.04 -0.55 8.47 8.30 2w1iA1 GLN 1129 HA 0.01 0.03 0.30 -0.75 4.36 3.95 2w1iA1 GLN 1129 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 2w1iA1 GLN 1129 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 2w1iA1 GLN 1129 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 2w1iA1 GLN 1129 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 2w1iA1 GLN 1129 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.80 2w1iA1 GLN 1129 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2w1iA1 MET 1130 H 0.02 0.53 -0.11 -0.55 8.47 8.36 2w1iA1 MET 1130 HA 0.03 0.01 0.56 -0.75 4.52 4.36 2w1iA1 MET 1130 HB2 0.03 0.07 0.14 -0.04 2.15 2.35 2w1iA1 MET 1130 HB3 0.04 -0.08 -0.02 -0.04 2.03 1.93 2w1iA1 MET 1130 HG2 0.05 -0.03 0.04 -0.04 2.63 2.65 2w1iA1 MET 1130 HG3 0.04 0.15 0.02 -0.04 2.56 2.73 2w1iA1 MET 1130 HE3 0.11 -0.02 -0.09 -0.04 2.10 2.06 2w1iA1 ALA 1131 H 0.02 0.42 -0.34 -0.55 8.40 7.95 2w1iA1 ALA 1131 HA 0.01 -0.06 0.21 -0.75 4.34 3.75 2w1iA1 ALA 1131 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2w1iA1 GLY 1132 H 0.01 0.39 -0.16 -0.55 8.43 8.12 2w1iA1 GLY 1132 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 2w1iA1 GLY 1132 HA3 0.01 -0.01 0.16 -0.51 4.01 3.66