============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 6 0.840 18.842 -2.761 -4.000 -99.200 -91.000 PHE 15 1.000 13.082 -22.145 -1.730 -99.200 -91.000 HIS 31 0.900 23.540 -24.154 3.054 -99.200 -91.000 HIS 37 0.900 22.498 -31.373 -9.557 -99.200 -91.000 HIS 38 0.900 18.436 -24.008 -4.375 -99.200 -91.000 PHE 45 1.000 12.616 -30.047 3.215 -99.200 -91.000 TYR 49 0.840 12.456 -34.743 4.260 -99.200 -91.000 TYR 64 0.840 25.303 -36.464 -6.748 -99.200 -91.000 TRP 78 1.040 7.210 -30.006 -0.482 -99.200 -91.000 TRP6 78 1.020 7.533 -29.933 1.842 -99.200 -91.000 HIS 84 0.900 29.036 -35.970 -0.970 -99.200 -91.000 PHE 97 1.000 9.071 -27.252 -2.160 -99.200 -91.000 PHE 101 1.000 9.555 -12.388 -5.563 -99.200 -91.000 TYR 110 0.840 9.941 -17.717 -9.828 -99.200 -91.000 TRP 113 1.040 15.186 -25.473 -7.280 -99.200 -91.000 TRP6 113 1.020 13.949 -24.717 -5.432 -99.200 -91.000 PHE 120 1.000 18.731 -19.627 -4.043 -99.200 -91.000 TYR 125 0.840 27.507 -31.805 -1.588 -99.200 -91.000 PHE 131 1.000 29.528 -37.535 6.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqbA20 GLY 891 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.69 2rqbA20 GLY 891 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 2rqbA20 PRO 892 HA -0.01 0.09 0.54 -0.51 4.44 4.55 2rqbA20 PRO 892 HB2 -0.01 0.09 0.13 -0.04 2.28 2.45 2rqbA20 PRO 892 HB3 -0.00 0.01 0.17 -0.04 2.02 2.16 2rqbA20 PRO 892 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.00 2rqbA20 PRO 892 HG3 0.00 0.00 0.10 -0.04 2.03 2.09 2rqbA20 PRO 892 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 2rqbA20 PRO 892 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 2rqbA20 LEU 893 H -0.01 0.23 0.23 -0.55 8.37 8.27 2rqbA20 LEU 893 HA -0.03 0.17 0.63 -0.75 4.35 4.37 2rqbA20 LEU 893 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.51 2rqbA20 LEU 893 HB3 -0.04 -0.09 0.14 -0.04 1.64 1.61 2rqbA20 LEU 893 HG -0.02 0.29 -0.10 -0.04 1.64 1.77 2rqbA20 LEU 893 HD13 -0.01 0.05 -0.20 -0.04 0.93 0.72 2rqbA20 LEU 893 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.79 2rqbA20 GLY 894 H -0.06 0.32 0.17 -0.55 8.43 8.31 2rqbA20 GLY 894 HA2 -0.05 0.02 0.42 -0.51 4.01 3.89 2rqbA20 GLY 894 HA3 -0.05 0.08 0.28 -0.51 4.01 3.80 2rqbA20 SER 895 H -0.12 0.10 0.13 -0.55 8.46 8.02 2rqbA20 SER 895 HA -0.35 0.24 0.92 -0.75 4.49 4.54 2rqbA20 SER 895 HB2 -0.35 -0.11 0.24 -0.04 3.95 3.68 2rqbA20 SER 895 HB3 -1.27 0.03 0.06 -0.04 3.93 2.70 2rqbA20 TYR 896 H -0.09 0.12 0.21 -0.55 8.29 7.98 2rqbA20 TYR 896 HA -0.01 0.29 0.93 -0.75 4.56 5.02 2rqbA20 TYR 896 HB2 0.00 -0.02 0.01 -0.04 3.06 3.01 2rqbA20 TYR 896 HB3 0.00 -0.02 0.11 -0.04 2.98 3.04 2rqbA20 TYR 896 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.12 2rqbA20 TYR 896 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.82 2rqbA20 LYS 897 H 0.12 0.22 0.13 -0.55 8.42 8.33 2rqbA20 LYS 897 HA 0.11 0.16 0.87 -0.75 4.32 4.71 2rqbA20 LYS 897 HB2 -0.05 0.04 -0.20 -0.04 1.87 1.62 2rqbA20 LYS 897 HB3 -0.04 0.07 0.03 -0.04 1.79 1.81 2rqbA20 LYS 897 HG2 0.27 -0.00 0.11 -0.04 1.46 1.80 2rqbA20 LYS 897 HG3 0.13 -0.03 0.12 -0.04 1.46 1.63 2rqbA20 LYS 897 HD2 -0.92 0.05 -0.05 -0.04 1.69 0.73 2rqbA20 LYS 897 HD3 -0.57 -0.05 -0.02 -0.04 1.68 0.99 2rqbA20 LYS 897 HE2 -0.07 -0.01 -0.12 -0.04 2.99 2.75 2rqbA20 LYS 897 HE3 -0.19 0.05 -0.16 -0.04 2.99 2.66 2rqbA20 ASN 898 H 0.12 0.08 0.01 -0.55 8.53 8.19 2rqbA20 ASN 898 HA 0.10 0.24 0.63 -0.75 4.76 4.98 2rqbA20 ASN 898 HB2 0.06 0.04 0.12 -0.04 2.88 3.06 2rqbA20 ASN 898 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 2rqbA20 ASN 898 HD21 0.07 0.24 0.26 -0.04 7.03 7.55 2rqbA20 ASN 898 HD22 0.05 0.03 0.23 -0.04 7.74 8.01 2rqbA20 ASN 899 H 0.08 0.05 -0.66 -0.55 8.53 7.46 2rqbA20 ASN 899 HA -0.05 0.37 0.94 -0.75 4.76 5.26 2rqbA20 ASN 899 HB2 0.03 0.01 -0.01 -0.04 2.88 2.87 2rqbA20 ASN 899 HB3 0.02 -0.14 0.07 -0.04 2.79 2.70 2rqbA20 ASN 899 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2rqbA20 ASN 899 HD22 -0.03 0.09 -0.00 -0.04 7.74 7.76 2rqbA20 PRO 900 HA -0.16 0.12 0.48 -0.51 4.44 4.37 2rqbA20 PRO 900 HB2 -0.44 -0.23 -0.19 -0.04 2.28 1.38 2rqbA20 PRO 900 HB3 -0.71 0.14 -0.03 -0.04 2.02 1.38 2rqbA20 PRO 900 HG2 -0.33 -0.01 -0.05 -0.04 2.03 1.60 2rqbA20 PRO 900 HG3 -0.57 0.38 0.06 -0.04 2.03 1.87 2rqbA20 PRO 900 HD2 -0.15 0.03 0.20 -0.04 3.68 3.71 2rqbA20 PRO 900 HD3 -0.17 0.40 0.26 -0.04 3.65 4.10 2rqbA20 SER 901 H -0.09 0.03 -0.55 -0.55 8.46 7.31 2rqbA20 SER 901 HA -0.11 0.10 0.64 -0.75 4.49 4.36 2rqbA20 SER 901 HB2 -0.08 -0.00 0.05 -0.04 3.95 3.88 2rqbA20 SER 901 HB3 -0.04 0.01 -0.04 -0.04 3.93 3.83 2rqbA20 LEU 902 H -0.01 0.20 -0.14 -0.55 8.37 7.87 2rqbA20 LEU 902 HA 0.02 0.20 0.71 -0.75 4.35 4.53 2rqbA20 LEU 902 HB2 0.15 0.09 0.12 -0.04 1.64 1.96 2rqbA20 LEU 902 HB3 0.10 -0.16 0.22 -0.04 1.64 1.75 2rqbA20 LEU 902 HG 0.03 -0.14 0.03 -0.04 1.64 1.51 2rqbA20 LEU 902 HD13 0.09 -0.03 0.10 -0.04 0.93 1.06 2rqbA20 LEU 902 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2rqbA20 ILE 903 H -0.04 0.02 -0.20 -0.55 8.25 7.47 2rqbA20 ILE 903 HA -0.13 0.40 0.91 -0.75 4.18 4.61 2rqbA20 ILE 903 HB -0.34 0.00 -0.02 -0.04 1.89 1.50 2rqbA20 ILE 903 HG12 -0.09 -0.05 0.09 -0.04 1.49 1.40 2rqbA20 ILE 903 HG13 0.05 -0.00 -0.19 -0.04 1.21 1.03 2rqbA20 ILE 903 HG23 -0.14 0.04 -0.08 -0.04 0.93 0.71 2rqbA20 ILE 903 HD13 -0.02 0.03 -0.14 -0.04 0.88 0.71 2rqbA20 THR 904 H -0.04 0.28 0.30 -0.55 8.28 8.27 2rqbA20 THR 904 HA -0.20 -0.06 0.90 -0.75 4.39 4.28 2rqbA20 THR 904 HB 0.01 0.03 -0.06 -0.04 4.32 4.26 2rqbA20 THR 904 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.03 2rqbA20 PHE 905 H -0.06 0.67 0.45 -0.55 8.34 8.84 2rqbA20 PHE 905 HA 0.08 0.41 1.04 -0.75 4.62 5.40 2rqbA20 PHE 905 HB2 -0.09 -0.00 0.21 -0.04 3.15 3.23 2rqbA20 PHE 905 HB3 -0.06 -0.02 0.05 -0.04 3.06 3.00 2rqbA20 PHE 905 HD2 -0.16 0.01 -0.47 -0.04 7.28 6.62 2rqbA20 PHE 905 HE2 -0.14 0.01 -0.21 -0.04 7.38 7.00 2rqbA20 PHE 905 HZ 0.45 0.05 -0.15 -0.04 7.32 7.63 2rqbA20 LEU 906 H 0.32 0.26 0.39 -0.55 8.37 8.79 2rqbA20 LEU 906 HA 0.19 0.34 0.69 -0.75 4.35 4.81 2rqbA20 LEU 906 HB2 0.11 0.06 -0.22 -0.04 1.64 1.55 2rqbA20 LEU 906 HB3 0.12 -0.03 -0.36 -0.04 1.64 1.32 2rqbA20 LEU 906 HG 0.14 0.03 -0.55 -0.04 1.64 1.23 2rqbA20 LEU 906 HD13 0.08 0.02 -0.24 -0.04 0.93 0.75 2rqbA20 LEU 906 HD23 0.10 -0.00 -0.40 -0.04 0.89 0.55 2rqbA20 CYS 907 H 0.15 0.01 0.10 -0.55 8.50 8.20 2rqbA20 CYS 907 HA -0.05 0.26 0.82 -0.75 4.58 4.87 2rqbA20 CYS 907 HB2 0.58 0.13 0.18 -0.04 2.97 3.82 2rqbA20 CYS 907 HB3 0.19 -0.36 0.27 -0.04 2.97 3.03 2rqbA20 LYS 908 H -0.03 0.66 0.16 -0.55 8.42 8.66 2rqbA20 LYS 908 HA 0.03 0.09 0.06 -0.75 4.32 3.74 2rqbA20 LYS 908 HB2 0.02 0.14 -0.34 -0.04 1.87 1.64 2rqbA20 LYS 908 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 2rqbA20 LYS 908 HG2 0.01 -0.08 -0.21 -0.04 1.46 1.14 2rqbA20 LYS 908 HG3 0.01 0.01 -0.19 -0.04 1.46 1.26 2rqbA20 LYS 908 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2rqbA20 LYS 908 HD3 0.01 0.11 -0.12 -0.04 1.68 1.64 2rqbA20 LYS 908 HE2 0.00 0.09 0.09 -0.04 2.99 3.13 2rqbA20 LYS 908 HE3 0.01 -0.02 0.12 -0.04 2.99 3.06 2rqbA20 ASN 909 H 0.01 0.03 -0.14 -0.55 8.53 7.89 2rqbA20 ASN 909 HA 0.00 0.09 0.29 -0.75 4.76 4.39 2rqbA20 ASN 909 HB2 -0.03 -0.19 0.07 -0.04 2.88 2.69 2rqbA20 ASN 909 HB3 -0.02 0.03 -0.09 -0.04 2.79 2.66 2rqbA20 ASN 909 HD21 -0.05 -0.06 -0.14 -0.04 7.03 6.74 2rqbA20 ASN 909 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.64 2rqbA20 CYS 910 H 0.04 -0.19 -0.32 -0.55 8.50 7.48 2rqbA20 CYS 910 HA 0.03 0.24 0.79 -0.75 4.58 4.88 2rqbA20 CYS 910 HB2 0.07 -0.26 0.24 -0.04 2.97 2.97 2rqbA20 CYS 910 HB3 0.05 0.08 0.09 -0.04 2.97 3.14 2rqbA20 SER 911 H 0.10 -0.25 0.21 -0.55 8.46 7.98 2rqbA20 SER 911 HA 0.09 0.05 0.26 -0.75 4.49 4.14 2rqbA20 SER 911 HB2 0.06 0.32 0.41 -0.04 3.95 4.69 2rqbA20 SER 911 HB3 0.06 -0.06 -0.29 -0.04 3.93 3.59 2rqbA20 VAL 912 H 0.18 -0.06 0.29 -0.55 8.24 8.11 2rqbA20 VAL 912 HA 0.12 0.23 0.83 -0.75 4.13 4.56 2rqbA20 VAL 912 HB 0.16 0.13 0.08 -0.04 2.12 2.45 2rqbA20 VAL 912 HG13 0.11 -0.01 0.03 -0.04 0.97 1.07 2rqbA20 VAL 912 HG23 0.39 -0.00 -0.04 -0.04 0.95 1.26 2rqbA20 LEU 913 H 0.11 0.17 0.16 -0.55 8.37 8.26 2rqbA20 LEU 913 HA 0.12 0.36 0.63 -0.75 4.35 4.70 2rqbA20 LEU 913 HB2 0.06 0.03 0.08 -0.04 1.64 1.78 2rqbA20 LEU 913 HB3 0.07 -0.02 0.17 -0.04 1.64 1.81 2rqbA20 LEU 913 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2rqbA20 LEU 913 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.68 2rqbA20 LEU 913 HD23 0.00 -0.07 -0.09 -0.04 0.89 0.69 2rqbA20 ALA 914 H 0.12 0.34 0.28 -0.55 8.40 8.60 2rqbA20 ALA 914 HA 0.19 0.13 0.62 -0.75 4.34 4.53 2rqbA20 ALA 914 HB3 -0.33 -0.00 -0.02 -0.04 1.41 1.01 2rqbA20 CYS 915 H -0.01 0.30 0.18 -0.55 8.50 8.42 2rqbA20 CYS 915 HA -0.11 0.09 0.32 -0.75 4.58 4.13 2rqbA20 CYS 915 HB2 -0.35 -0.09 -0.37 -0.04 2.97 2.12 2rqbA20 CYS 915 HB3 -0.37 0.12 -0.07 -0.04 2.97 2.60 2rqbA20 SER 916 H -0.30 0.19 0.14 -0.55 8.46 7.94 2rqbA20 SER 916 HA -0.54 0.08 1.11 -0.75 4.49 4.38 2rqbA20 SER 916 HB2 -0.24 -0.13 0.04 -0.04 3.95 3.58 2rqbA20 SER 916 HB3 -0.22 0.29 0.23 -0.04 3.93 4.19 2rqbA20 GLY 917 H -0.49 0.44 0.20 -0.55 8.43 8.03 2rqbA20 GLY 917 HA2 -0.26 0.04 0.29 -0.51 4.01 3.57 2rqbA20 GLY 917 HA3 -0.29 0.06 0.34 -0.51 4.01 3.61 2rqbA20 GLU 918 H -0.28 0.42 -0.18 -0.55 8.60 8.01 2rqbA20 GLU 918 HA -0.26 0.10 0.35 -0.75 4.29 3.73 2rqbA20 GLU 918 HB2 -0.15 0.02 0.03 -0.04 2.09 1.95 2rqbA20 GLU 918 HB3 -0.17 -0.11 -0.20 -0.04 1.99 1.47 2rqbA20 GLU 918 HG2 -0.12 0.02 -0.02 -0.04 2.34 2.18 2rqbA20 GLU 918 HG3 -0.19 -0.10 -0.07 -0.04 2.34 1.94 2rqbA20 ASP 919 H -0.30 0.15 -0.81 -0.55 8.40 6.90 2rqbA20 ASP 919 HA -0.22 0.16 0.70 -0.75 4.63 4.52 2rqbA20 ASP 919 HB2 -0.19 -0.10 0.07 -0.04 2.71 2.44 2rqbA20 ASP 919 HB3 -0.25 -0.04 0.19 -0.04 2.70 2.56 2rqbA20 ILE 920 H -0.28 0.43 -0.52 -0.55 8.25 7.32 2rqbA20 ILE 920 HA -0.32 0.02 0.87 -0.75 4.18 3.99 2rqbA20 ILE 920 HB 0.06 0.17 0.06 -0.04 1.89 2.15 2rqbA20 ILE 920 HG12 -0.40 0.10 -0.80 -0.04 1.49 0.35 2rqbA20 ILE 920 HG13 -0.39 -0.12 -0.34 -0.04 1.21 0.33 2rqbA20 ILE 920 HG23 -0.87 -0.01 -0.08 -0.04 0.93 -0.07 2rqbA20 ILE 920 HD13 -0.38 -0.05 -0.09 -0.04 0.88 0.31 2rqbA20 HIS 921 H -0.20 0.37 0.30 -0.55 8.41 8.33 2rqbA20 HIS 921 HA 0.02 0.20 0.96 -0.75 4.63 5.05 2rqbA20 HIS 921 HB2 -0.07 0.03 0.07 -0.04 3.26 3.25 2rqbA20 HIS 921 HB3 -0.03 -0.02 0.11 -0.04 3.20 3.22 2rqbA20 HIS 921 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.85 2rqbA20 HIS 921 HE1 -0.03 0.05 -0.07 -0.04 7.75 7.65 2rqbA20 VAL 922 H 0.13 0.05 0.15 -0.55 8.24 8.02 2rqbA20 VAL 922 HA 0.08 0.25 1.07 -0.75 4.13 4.78 2rqbA20 VAL 922 HB 0.08 0.20 -0.01 -0.04 2.12 2.35 2rqbA20 VAL 922 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.81 2rqbA20 VAL 922 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 2rqbA20 ILE 923 H -0.03 0.64 0.27 -0.55 8.25 8.59 2rqbA20 ILE 923 HA -0.15 0.28 1.06 -0.75 4.18 4.61 2rqbA20 ILE 923 HB -0.02 -0.01 0.01 -0.04 1.89 1.82 2rqbA20 ILE 923 HG12 -0.10 0.05 -0.41 -0.04 1.49 0.99 2rqbA20 ILE 923 HG13 -0.06 -0.03 -0.14 -0.04 1.21 0.94 2rqbA20 ILE 923 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.70 2rqbA20 ILE 923 HD13 -1.06 -0.00 0.11 -0.04 0.88 -0.11 2rqbA20 GLU 924 H -0.09 0.23 0.10 -0.55 8.60 8.29 2rqbA20 GLU 924 HA -0.05 0.08 0.31 -0.75 4.29 3.87 2rqbA20 GLU 924 HB2 -0.04 0.08 -0.01 -0.04 2.09 2.08 2rqbA20 GLU 924 HB3 -0.03 0.07 0.17 -0.04 1.99 2.16 2rqbA20 GLU 924 HG2 -0.05 0.02 0.05 -0.04 2.34 2.32 2rqbA20 GLU 924 HG3 -0.08 -0.11 -0.16 -0.04 2.34 1.95 2rqbA20 LYS 925 H -0.05 -0.03 -0.65 -0.55 8.42 7.14 2rqbA20 LYS 925 HA -0.07 0.02 0.18 -0.75 4.32 3.71 2rqbA20 LYS 925 HB2 -0.04 0.12 -0.04 -0.04 1.87 1.86 2rqbA20 LYS 925 HB3 -0.04 0.04 0.11 -0.04 1.79 1.87 2rqbA20 LYS 925 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.40 2rqbA20 LYS 925 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.35 2rqbA20 LYS 925 HD2 -0.04 -0.30 -0.31 -0.04 1.69 1.00 2rqbA20 LYS 925 HD3 -0.03 0.16 -0.41 -0.04 1.68 1.36 2rqbA20 LYS 925 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 2rqbA20 LYS 925 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.93 2rqbA20 MET 926 H -0.09 0.39 -0.39 -0.55 8.47 7.84 2rqbA20 MET 926 HA -0.13 0.20 0.99 -0.75 4.52 4.82 2rqbA20 MET 926 HB2 -0.24 -0.05 0.06 -0.04 2.15 1.87 2rqbA20 MET 926 HB3 -0.12 0.16 -0.04 -0.04 2.03 1.99 2rqbA20 MET 926 HG2 -0.11 0.15 0.10 -0.04 2.63 2.73 2rqbA20 MET 926 HG3 -0.66 -0.03 -0.28 -0.04 2.56 1.55 2rqbA20 MET 926 HE3 -0.22 -0.00 -0.03 -0.04 2.10 1.80 2rqbA20 HIS 927 H -0.05 0.41 0.28 -0.55 8.41 8.51 2rqbA20 HIS 927 HA -0.05 0.24 0.97 -0.75 4.63 5.03 2rqbA20 HIS 927 HB2 -0.06 -0.02 0.05 -0.04 3.26 3.19 2rqbA20 HIS 927 HB3 -0.08 0.00 -0.02 -0.04 3.20 3.05 2rqbA20 HIS 927 HD2 -0.02 0.02 0.05 -0.04 6.97 6.98 2rqbA20 HIS 927 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2rqbA20 HIS 928 H 0.00 0.23 0.11 -0.55 8.41 8.20 2rqbA20 HIS 928 HA -0.32 0.21 1.07 -0.75 4.63 4.84 2rqbA20 HIS 928 HB2 -0.71 -0.05 -0.06 -0.04 3.26 2.40 2rqbA20 HIS 928 HB3 -1.19 -0.02 0.13 -0.04 3.20 2.08 2rqbA20 HIS 928 HD2 -0.42 0.02 0.16 -0.04 6.97 6.69 2rqbA20 HIS 928 HE1 -0.33 -0.03 -0.11 -0.04 7.75 7.24 2rqbA20 VAL 929 H -0.16 0.26 0.04 -0.55 8.24 7.83 2rqbA20 VAL 929 HA -0.19 0.31 0.84 -0.75 4.13 4.34 2rqbA20 VAL 929 HB -0.02 0.01 -0.19 -0.04 2.12 1.88 2rqbA20 VAL 929 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.60 2rqbA20 VAL 929 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 2rqbA20 ASN 930 H -0.19 0.71 0.21 -0.55 8.53 8.72 2rqbA20 ASN 930 HA -0.25 0.12 0.99 -0.75 4.76 4.87 2rqbA20 ASN 930 HB2 -0.48 -0.01 0.04 -0.04 2.88 2.39 2rqbA20 ASN 930 HB3 -0.34 0.01 0.26 -0.04 2.79 2.68 2rqbA20 ASN 930 HD21 -1.09 -0.01 0.02 -0.04 7.03 5.91 2rqbA20 ASN 930 HD22 -0.47 0.01 -0.00 -0.04 7.74 7.24 2rqbA20 MET 931 H 0.07 0.21 0.00 -0.55 8.47 8.20 2rqbA20 MET 931 HA 0.04 0.19 0.55 -0.75 4.52 4.55 2rqbA20 MET 931 HB2 0.16 0.01 0.13 -0.04 2.15 2.42 2rqbA20 MET 931 HB3 0.02 0.02 0.14 -0.04 2.03 2.17 2rqbA20 MET 931 HG2 0.03 -0.02 -0.19 -0.04 2.63 2.41 2rqbA20 MET 931 HG3 0.13 0.02 -0.05 -0.04 2.56 2.62 2rqbA20 MET 931 HE3 0.10 -0.00 -0.13 -0.04 2.10 2.03 2rqbA20 THR 932 H 0.04 0.42 -0.63 -0.55 8.28 7.57 2rqbA20 THR 932 HA 0.06 0.24 0.94 -0.75 4.39 4.88 2rqbA20 THR 932 HB 0.09 -0.07 0.06 -0.04 4.32 4.35 2rqbA20 THR 932 HG23 0.01 0.03 0.07 -0.04 1.22 1.28 2rqbA20 PRO 933 HA 0.12 0.16 0.56 -0.51 4.44 4.77 2rqbA20 PRO 933 HB2 0.05 0.05 0.00 -0.04 2.28 2.35 2rqbA20 PRO 933 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 2rqbA20 PRO 933 HG2 0.05 0.03 0.13 -0.04 2.03 2.19 2rqbA20 PRO 933 HG3 0.05 0.10 0.10 -0.04 2.03 2.24 2rqbA20 PRO 933 HD2 0.06 0.05 0.28 -0.04 3.68 4.02 2rqbA20 PRO 933 HD3 0.07 0.37 0.30 -0.04 3.65 4.34 2rqbA20 GLU 934 H 0.09 0.20 0.05 -0.55 8.60 8.38 2rqbA20 GLU 934 HA 0.06 0.11 0.36 -0.75 4.29 4.07 2rqbA20 GLU 934 HB2 0.07 0.06 0.05 -0.04 2.09 2.23 2rqbA20 GLU 934 HB3 0.05 0.02 0.11 -0.04 1.99 2.14 2rqbA20 GLU 934 HG2 0.10 -0.19 0.03 -0.04 2.34 2.23 2rqbA20 GLU 934 HG3 0.10 0.11 -0.13 -0.04 2.34 2.38 2rqbA20 PHE 935 H 0.28 0.07 -0.73 -0.55 8.34 7.40 2rqbA20 PHE 935 HA 0.16 0.14 0.40 -0.75 4.62 4.57 2rqbA20 PHE 935 HB2 0.08 -0.03 0.04 -0.04 3.15 3.21 2rqbA20 PHE 935 HB3 0.18 0.35 0.02 -0.04 3.06 3.57 2rqbA20 PHE 935 HD2 0.17 0.14 -0.01 -0.04 7.28 7.54 2rqbA20 PHE 935 HE2 -0.30 -0.04 -0.14 -0.04 7.38 6.86 2rqbA20 PHE 935 HZ 0.36 -0.06 -0.19 -0.04 7.32 7.39 2rqbA20 LYS 936 H 0.13 0.58 -0.35 -0.55 8.42 8.23 2rqbA20 LYS 936 HA -0.76 0.02 0.42 -0.75 4.32 3.25 2rqbA20 LYS 936 HB2 -0.12 -0.07 0.13 -0.04 1.87 1.78 2rqbA20 LYS 936 HB3 0.07 0.02 0.20 -0.04 1.79 2.04 2rqbA20 LYS 936 HG2 -0.02 0.13 -0.01 -0.04 1.46 1.51 2rqbA20 LYS 936 HG3 -0.11 -0.02 -0.30 -0.04 1.46 0.98 2rqbA20 LYS 936 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2rqbA20 LYS 936 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 2rqbA20 LYS 936 HE2 0.06 -0.02 0.09 -0.04 2.99 3.08 2rqbA20 LYS 936 HE3 0.04 0.01 0.06 -0.04 2.99 3.07 2rqbA20 GLU 937 H -0.03 0.39 -0.62 -0.55 8.60 7.79 2rqbA20 GLU 937 HA -0.13 0.20 0.86 -0.75 4.29 4.46 2rqbA20 GLU 937 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 2rqbA20 GLU 937 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 2rqbA20 GLU 937 HG2 -0.05 -0.09 -0.25 -0.04 2.34 1.91 2rqbA20 GLU 937 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 2rqbA20 LEU 938 H -0.06 0.42 -0.23 -0.55 8.37 7.95 2rqbA20 LEU 938 HA 0.16 0.15 0.91 -0.75 4.35 4.82 2rqbA20 LEU 938 HB2 0.47 0.02 0.12 -0.04 1.64 2.21 2rqbA20 LEU 938 HB3 0.49 -0.08 0.12 -0.04 1.64 2.13 2rqbA20 LEU 938 HG 0.19 0.16 -0.01 -0.04 1.64 1.93 2rqbA20 LEU 938 HD13 0.27 -0.02 0.01 -0.04 0.93 1.15 2rqbA20 LEU 938 HD23 0.13 0.03 -0.12 -0.04 0.89 0.89 2rqbA20 TYR 939 H -0.27 0.34 0.05 -0.55 8.29 7.86 2rqbA20 TYR 939 HA -0.29 0.16 0.85 -0.75 4.56 4.54 2rqbA20 TYR 939 HB2 0.16 -0.11 -0.14 -0.04 3.06 2.94 2rqbA20 TYR 939 HB3 -0.66 -0.00 -0.13 -0.04 2.98 2.15 2rqbA20 TYR 939 HD2 -0.81 0.05 -0.55 -0.04 7.15 5.79 2rqbA20 TYR 939 HE2 0.00 -0.03 -0.19 -0.04 6.85 6.59 2rqbA20 ILE 940 H -0.02 0.76 0.27 -0.55 8.25 8.71 2rqbA20 ILE 940 HA -0.12 0.18 0.94 -0.75 4.18 4.43 2rqbA20 ILE 940 HB -0.08 0.02 -0.03 -0.04 1.89 1.76 2rqbA20 ILE 940 HG12 -0.15 0.10 -0.51 -0.04 1.49 0.89 2rqbA20 ILE 940 HG13 -0.17 0.01 -0.33 -0.04 1.21 0.69 2rqbA20 ILE 940 HG23 -0.07 -0.02 0.01 -0.04 0.93 0.81 2rqbA20 ILE 940 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.66 2rqbA20 VAL 941 H 0.06 0.20 0.13 -0.55 8.24 8.08 2rqbA20 VAL 941 HA 0.10 0.23 0.82 -0.75 4.13 4.52 2rqbA20 VAL 941 HB 0.14 0.03 0.06 -0.04 2.12 2.30 2rqbA20 VAL 941 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.66 2rqbA20 VAL 941 HG23 0.22 -0.03 -0.27 -0.04 0.95 0.83 2rqbA20 ARG 942 H 0.03 0.39 0.23 -0.55 8.46 8.56 2rqbA20 ARG 942 HA 0.00 0.19 1.00 -0.75 4.34 4.78 2rqbA20 ARG 942 HB2 -0.00 0.03 0.12 -0.04 1.90 2.00 2rqbA20 ARG 942 HB3 -0.00 0.03 -0.09 -0.04 1.80 1.70 2rqbA20 ARG 942 HG2 -0.03 0.02 -0.05 -0.04 1.67 1.57 2rqbA20 ARG 942 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.61 2rqbA20 ARG 942 HD2 -0.01 0.13 -0.85 -0.04 3.22 2.45 2rqbA20 ARG 942 HD3 -0.03 0.06 -0.35 -0.04 3.22 2.87 2rqbA20 GLU 943 H 0.00 0.18 0.12 -0.55 8.60 8.35 2rqbA20 GLU 943 HA 0.01 0.05 0.39 -0.75 4.29 3.99 2rqbA20 GLU 943 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 2rqbA20 GLU 943 HB3 0.00 -0.00 0.20 -0.04 1.99 2.14 2rqbA20 GLU 943 HG2 0.00 -0.02 -0.21 -0.04 2.34 2.08 2rqbA20 GLU 943 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2rqbA20 ASN 944 H 0.01 0.27 0.38 -0.55 8.53 8.65 2rqbA20 ASN 944 HA 0.01 0.12 0.77 -0.75 4.76 4.90 2rqbA20 ASN 944 HB2 0.00 0.14 -0.07 -0.04 2.88 2.92 2rqbA20 ASN 944 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 2rqbA20 ASN 944 HD21 0.01 0.04 0.04 -0.04 7.03 7.08 2rqbA20 ASN 944 HD22 0.00 0.14 0.08 -0.04 7.74 7.93 2rqbA20 LYS 945 H 0.01 0.20 0.16 -0.55 8.42 8.24 2rqbA20 LYS 945 HA 0.01 0.19 0.77 -0.75 4.32 4.53 2rqbA20 LYS 945 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 2rqbA20 LYS 945 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2rqbA20 LYS 945 HG2 0.01 -0.09 0.03 -0.04 1.46 1.36 2rqbA20 LYS 945 HG3 0.01 0.06 -0.16 -0.04 1.46 1.33 2rqbA20 LYS 945 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2rqbA20 LYS 945 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2rqbA20 LYS 945 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2rqbA20 LYS 945 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2rqbA20 ALA 946 H 0.01 -0.01 -0.05 -0.55 8.40 7.80 2rqbA20 ALA 946 HA 0.01 0.12 0.37 -0.75 4.34 4.08 2rqbA20 ALA 946 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2rqbA20 LEU 947 H 0.01 -0.07 -0.84 -0.55 8.37 6.92 2rqbA20 LEU 947 HA 0.02 0.19 0.80 -0.75 4.35 4.61 2rqbA20 LEU 947 HB2 0.02 -0.06 -0.07 -0.04 1.64 1.49 2rqbA20 LEU 947 HB3 0.02 0.05 -0.08 -0.04 1.64 1.59 2rqbA20 LEU 947 HG 0.02 -0.01 -0.11 -0.04 1.64 1.51 2rqbA20 LEU 947 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2rqbA20 LEU 947 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 2rqbA20 GLN 948 H 0.01 0.03 0.02 -0.55 8.47 7.99 2rqbA20 GLN 948 HA 0.02 -0.00 0.37 -0.75 4.36 3.99 2rqbA20 GLN 948 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 2rqbA20 GLN 948 HB3 0.01 -0.12 -0.23 -0.04 2.02 1.65 2rqbA20 GLN 948 HG2 0.01 0.06 -0.10 -0.04 2.40 2.32 2rqbA20 GLN 948 HG3 0.01 -0.08 -0.08 -0.04 2.39 2.20 2rqbA20 GLN 948 HE21 0.01 0.14 0.20 -0.04 6.97 7.29 2rqbA20 GLN 948 HE22 0.01 0.26 0.15 -0.04 7.69 8.06 2rqbA20 LYS 949 H 0.02 0.10 0.29 -0.55 8.42 8.27 2rqbA20 LYS 949 HA 0.01 0.22 0.66 -0.75 4.32 4.46 2rqbA20 LYS 949 HB2 0.02 -0.09 -0.03 -0.04 1.87 1.73 2rqbA20 LYS 949 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 2rqbA20 LYS 949 HG2 0.02 0.37 -0.44 -0.04 1.46 1.36 2rqbA20 LYS 949 HG3 0.02 -0.12 -0.36 -0.04 1.46 0.95 2rqbA20 LYS 949 HD2 0.02 -0.12 -0.05 -0.04 1.69 1.50 2rqbA20 LYS 949 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2rqbA20 LYS 949 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 2rqbA20 LYS 949 HE3 0.02 0.19 -0.01 -0.04 2.99 3.14 2rqbA20 LYS 950 H 0.01 0.20 0.07 -0.55 8.42 8.15 2rqbA20 LYS 950 HA 0.01 0.21 0.84 -0.75 4.32 4.62 2rqbA20 LYS 950 HB2 0.01 -0.00 0.20 -0.04 1.87 2.03 2rqbA20 LYS 950 HB3 0.00 0.02 0.16 -0.04 1.79 1.93 2rqbA20 LYS 950 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 2rqbA20 LYS 950 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 2rqbA20 LYS 950 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2rqbA20 LYS 950 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 2rqbA20 LYS 950 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2rqbA20 LYS 950 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2rqbA20 CYS 951 H 0.01 0.31 -0.19 -0.55 8.50 8.09 2rqbA20 CYS 951 HA 0.01 0.26 0.90 -0.75 4.58 4.99 2rqbA20 CYS 951 HB2 0.03 -0.24 0.11 -0.04 2.97 2.82 2rqbA20 CYS 951 HB3 0.03 0.09 -0.04 -0.04 2.97 3.01 2rqbA20 ALA 952 H -0.01 0.13 0.17 -0.55 8.40 8.14 2rqbA20 ALA 952 HA -0.03 0.23 0.86 -0.75 4.34 4.64 2rqbA20 ALA 952 HB3 -0.03 0.04 0.03 -0.04 1.41 1.40 2rqbA20 ASP 953 H -0.02 -0.03 0.08 -0.55 8.40 7.88 2rqbA20 ASP 953 HA -0.18 0.20 0.69 -0.75 4.63 4.60 2rqbA20 ASP 953 HB2 0.04 0.03 0.02 -0.04 2.71 2.75 2rqbA20 ASP 953 HB3 -0.07 0.05 0.08 -0.04 2.70 2.73 2rqbA20 TYR 954 H 0.03 -0.05 -0.31 -0.55 8.29 7.42 2rqbA20 TYR 954 HA -0.02 0.15 0.44 -0.75 4.56 4.37 2rqbA20 TYR 954 HB2 -0.00 -0.11 -0.21 -0.04 3.06 2.69 2rqbA20 TYR 954 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 2rqbA20 TYR 954 HD2 0.02 0.07 0.01 -0.04 7.15 7.21 2rqbA20 TYR 954 HE2 0.18 -0.06 -0.02 -0.04 6.85 6.91 2rqbA20 GLN 955 H 0.06 0.14 0.05 -0.55 8.47 8.16 2rqbA20 GLN 955 HA 0.04 0.11 0.64 -0.75 4.36 4.39 2rqbA20 GLN 955 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 2rqbA20 GLN 955 HB3 0.00 -0.07 0.01 -0.04 2.02 1.92 2rqbA20 GLN 955 HG2 0.01 0.06 0.18 -0.04 2.40 2.61 2rqbA20 GLN 955 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.37 2rqbA20 GLN 955 HE21 0.01 -0.06 0.10 -0.04 6.97 6.97 2rqbA20 GLN 955 HE22 0.01 0.11 0.11 -0.04 7.69 7.88 2rqbA20 ILE 956 H 0.02 0.18 0.33 -0.55 8.25 8.23 2rqbA20 ILE 956 HA 0.01 0.35 1.10 -0.75 4.18 4.89 2rqbA20 ILE 956 HB 0.01 -0.10 0.09 -0.04 1.89 1.86 2rqbA20 ILE 956 HG12 0.03 -0.03 0.05 -0.04 1.49 1.49 2rqbA20 ILE 956 HG13 0.01 0.06 -0.06 -0.04 1.21 1.19 2rqbA20 ILE 956 HG23 -0.00 -0.09 -0.04 -0.04 0.93 0.75 2rqbA20 ILE 956 HD13 0.00 0.04 -0.29 -0.04 0.88 0.58 2rqbA20 ASN 957 H 0.01 0.41 0.29 -0.55 8.53 8.70 2rqbA20 ASN 957 HA 0.01 0.21 0.83 -0.75 4.76 5.06 2rqbA20 ASN 957 HB2 0.03 0.00 0.06 -0.04 2.88 2.93 2rqbA20 ASN 957 HB3 0.03 -0.02 -0.08 -0.04 2.79 2.69 2rqbA20 ASN 957 HD21 0.01 -0.11 -0.51 -0.04 7.03 6.38 2rqbA20 ASN 957 HD22 0.01 0.01 -0.17 -0.04 7.74 7.54 2rqbA20 GLY 958 H 0.02 0.10 0.19 -0.55 8.43 8.19 2rqbA20 GLY 958 HA2 0.02 0.09 0.41 -0.51 4.01 4.01 2rqbA20 GLY 958 HA3 0.02 0.16 0.69 -0.51 4.01 4.37 2rqbA20 GLU 959 H 0.02 0.35 0.23 -0.55 8.60 8.66 2rqbA20 GLU 959 HA 0.03 0.11 1.16 -0.75 4.29 4.84 2rqbA20 GLU 959 HB2 0.02 -0.06 -0.01 -0.04 2.09 1.99 2rqbA20 GLU 959 HB3 0.02 0.01 0.06 -0.04 1.99 2.05 2rqbA20 GLU 959 HG2 0.06 0.20 0.18 -0.04 2.34 2.74 2rqbA20 GLU 959 HG3 0.04 -0.00 0.16 -0.04 2.34 2.50 2rqbA20 ILE 960 H 0.06 0.16 -0.09 -0.55 8.25 7.82 2rqbA20 ILE 960 HA 0.07 0.25 0.60 -0.75 4.18 4.35 2rqbA20 ILE 960 HB 0.02 0.07 -0.20 -0.04 1.89 1.73 2rqbA20 ILE 960 HG12 0.05 -0.10 -0.46 -0.04 1.49 0.93 2rqbA20 ILE 960 HG13 0.21 -0.21 -0.22 -0.04 1.21 0.95 2rqbA20 ILE 960 HG23 -0.40 -0.00 -0.30 -0.04 0.93 0.18 2rqbA20 ILE 960 HD13 0.29 0.03 -0.34 -0.04 0.88 0.82 2rqbA20 ILE 961 H 0.02 0.72 0.32 -0.55 8.25 8.76 2rqbA20 ILE 961 HA -0.19 0.09 0.81 -0.75 4.18 4.14 2rqbA20 ILE 961 HB -0.20 -0.21 -0.48 -0.04 1.89 0.96 2rqbA20 ILE 961 HG12 -0.04 0.11 0.05 -0.04 1.49 1.57 2rqbA20 ILE 961 HG13 -0.13 0.09 -0.02 -0.04 1.21 1.11 2rqbA20 ILE 961 HG23 -0.04 0.01 -0.53 -0.04 0.93 0.34 2rqbA20 ILE 961 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 2rqbA20 CYS 962 H -1.03 0.43 0.25 -0.55 8.50 7.60 2rqbA20 CYS 962 HA -2.22 0.27 0.49 -0.75 4.58 2.37 2rqbA20 CYS 962 HB2 -0.95 0.08 0.26 -0.04 2.97 2.32 2rqbA20 CYS 962 HB3 -2.04 0.13 0.24 -0.04 2.97 1.25 2rqbA20 LYS 963 H -0.36 0.15 0.21 -0.55 8.42 7.86 2rqbA20 LYS 963 HA -0.18 0.18 0.37 -0.75 4.32 3.94 2rqbA20 LYS 963 HB2 -0.07 -0.10 0.12 -0.04 1.87 1.78 2rqbA20 LYS 963 HB3 -0.07 0.07 0.05 -0.04 1.79 1.80 2rqbA20 LYS 963 HG2 -0.02 -0.09 0.18 -0.04 1.46 1.49 2rqbA20 LYS 963 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 2rqbA20 LYS 963 HD2 -0.19 -0.13 -0.19 -0.04 1.69 1.14 2rqbA20 LYS 963 HD3 0.00 0.20 -0.02 -0.04 1.68 1.81 2rqbA20 LYS 963 HE2 -0.09 -0.03 -0.09 -0.04 2.99 2.74 2rqbA20 LYS 963 HE3 -0.06 0.11 -0.20 -0.04 2.99 2.80 2rqbA20 CYS 964 H -0.16 -0.03 -0.04 -0.55 8.50 7.73 2rqbA20 CYS 964 HA -0.08 0.12 0.32 -0.75 4.58 4.20 2rqbA20 CYS 964 HB2 -0.11 -0.12 -0.05 -0.04 2.97 2.65 2rqbA20 CYS 964 HB3 -0.06 0.10 -0.00 -0.04 2.97 2.97 2rqbA20 GLY 965 H -0.26 -0.27 -0.55 -0.55 8.43 6.79 2rqbA20 GLY 965 HA2 -0.18 0.18 0.05 -0.51 4.01 3.55 2rqbA20 GLY 965 HA3 -0.11 0.23 0.79 -0.51 4.01 4.41 2rqbA20 GLN 966 H -0.32 -0.17 0.05 -0.55 8.47 7.48 2rqbA20 GLN 966 HA -0.09 0.24 0.76 -0.75 4.36 4.51 2rqbA20 GLN 966 HB2 -0.09 0.05 0.04 -0.04 2.15 2.11 2rqbA20 GLN 966 HB3 -0.23 -0.16 0.17 -0.04 2.02 1.76 2rqbA20 GLN 966 HG2 -0.00 -0.17 0.06 -0.04 2.40 2.25 2rqbA20 GLN 966 HG3 0.00 0.12 -0.43 -0.04 2.39 2.04 2rqbA20 GLN 966 HE21 0.04 0.06 0.11 -0.04 6.97 7.13 2rqbA20 GLN 966 HE22 0.01 0.04 0.06 -0.04 7.69 7.77 2rqbA20 ALA 967 H -0.03 0.20 0.17 -0.55 8.40 8.21 2rqbA20 ALA 967 HA 0.03 0.16 0.46 -0.75 4.34 4.23 2rqbA20 ALA 967 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 2rqbA20 TRP 968 H 0.22 0.38 0.49 -0.55 7.97 8.51 2rqbA20 TRP 968 HA 0.10 0.10 0.51 -0.75 4.62 4.57 2rqbA20 TRP 968 HB2 0.24 -0.02 -0.15 -0.04 3.23 3.26 2rqbA20 TRP 968 HB3 0.68 -0.06 -0.12 -0.04 3.23 3.68 2rqbA20 TRP 968 HD1 -0.63 0.16 -0.02 -0.04 7.22 6.69 2rqbA20 TRP 968 HE1 -0.44 -0.15 0.08 -0.04 10.20 9.65 2rqbA20 TRP 968 HE3 0.38 -0.03 -0.23 -0.04 7.59 7.66 2rqbA20 TRP 968 HZ2 0.07 -0.07 0.05 -0.04 7.44 7.44 2rqbA20 TRP 968 HZ3 0.06 -0.03 -0.81 -0.04 7.13 6.31 2rqbA20 TRP 968 HH2 0.19 0.09 0.01 -0.04 7.19 7.44 2rqbA20 GLY 969 H 0.30 0.35 0.01 -0.55 8.43 8.54 2rqbA20 GLY 969 HA2 0.20 0.05 0.29 -0.51 4.01 4.04 2rqbA20 GLY 969 HA3 0.24 0.25 0.61 -0.51 4.01 4.60 2rqbA20 THR 970 H 0.09 0.69 0.33 -0.55 8.28 8.84 2rqbA20 THR 970 HA 0.04 -0.02 0.88 -0.75 4.39 4.54 2rqbA20 THR 970 HB -0.00 0.00 0.00 -0.04 4.32 4.28 2rqbA20 THR 970 HG23 0.04 0.08 0.02 -0.04 1.22 1.31 2rqbA20 MET 971 H -0.00 0.36 0.10 -0.55 8.47 8.38 2rqbA20 MET 971 HA -0.04 0.13 0.84 -0.75 4.52 4.70 2rqbA20 MET 971 HB2 -0.05 0.03 -0.10 -0.04 2.15 1.99 2rqbA20 MET 971 HB3 0.00 -0.15 0.09 -0.04 2.03 1.93 2rqbA20 MET 971 HG2 0.04 0.04 -0.10 -0.04 2.63 2.58 2rqbA20 MET 971 HG3 0.01 -0.08 -0.13 -0.04 2.56 2.32 2rqbA20 MET 971 HE3 -0.06 -0.00 -0.12 -0.04 2.10 1.88 2rqbA20 MET 972 H -0.05 0.35 0.20 -0.55 8.47 8.43 2rqbA20 MET 972 HA -0.03 0.09 0.61 -0.75 4.52 4.44 2rqbA20 MET 972 HB2 -0.12 0.22 0.18 -0.04 2.15 2.39 2rqbA20 MET 972 HB3 -0.13 -0.00 -0.08 -0.04 2.03 1.78 2rqbA20 MET 972 HG2 -0.23 0.03 -0.05 -0.04 2.63 2.34 2rqbA20 MET 972 HG3 -0.12 -0.08 -0.12 -0.04 2.56 2.20 2rqbA20 MET 972 HE3 -0.68 -0.01 -0.08 -0.04 2.10 1.29 2rqbA20 VAL 973 H 0.05 0.46 0.28 -0.55 8.24 8.48 2rqbA20 VAL 973 HA -0.02 0.35 0.95 -0.75 4.13 4.66 2rqbA20 VAL 973 HB 0.01 -0.13 0.03 -0.04 2.12 1.99 2rqbA20 VAL 973 HG13 -0.05 -0.09 -0.12 -0.04 0.97 0.67 2rqbA20 VAL 973 HG23 -0.00 -0.07 -0.50 -0.04 0.95 0.34 2rqbA20 HIS 974 H -0.04 0.35 0.03 -0.55 8.41 8.20 2rqbA20 HIS 974 HA -0.03 0.18 0.84 -0.75 4.63 4.86 2rqbA20 HIS 974 HB2 -0.02 0.11 -0.15 -0.04 3.26 3.16 2rqbA20 HIS 974 HB3 -0.37 -0.02 -0.05 -0.04 3.20 2.72 2rqbA20 HIS 974 HD2 0.24 0.04 -0.02 -0.04 6.97 7.18 2rqbA20 HIS 974 HE1 0.04 0.04 -0.11 -0.04 7.75 7.67 2rqbA20 LYS 975 H -0.22 0.23 0.05 -0.55 8.42 7.93 2rqbA20 LYS 975 HA -0.14 0.08 0.32 -0.75 4.32 3.82 2rqbA20 LYS 975 HB2 -0.06 0.14 -0.02 -0.04 1.87 1.88 2rqbA20 LYS 975 HB3 -0.03 0.08 0.15 -0.04 1.79 1.94 2rqbA20 LYS 975 HG2 -0.34 0.03 0.00 -0.04 1.46 1.11 2rqbA20 LYS 975 HG3 -1.03 -0.03 -0.26 -0.04 1.46 0.09 2rqbA20 LYS 975 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 2rqbA20 LYS 975 HD3 -0.13 0.03 -0.04 -0.04 1.68 1.49 2rqbA20 LYS 975 HE2 0.10 0.01 -0.10 -0.04 2.99 2.96 2rqbA20 LYS 975 HE3 0.14 -0.01 -0.09 -0.04 2.99 2.99 2rqbA20 GLY 976 H -0.11 -0.02 -0.41 -0.55 8.43 7.33 2rqbA20 GLY 976 HA2 -0.09 0.02 0.21 -0.51 4.01 3.65 2rqbA20 GLY 976 HA3 -0.12 0.20 0.68 -0.51 4.01 4.25 2rqbA20 LEU 977 H -0.23 0.27 -0.45 -0.55 8.37 7.42 2rqbA20 LEU 977 HA -0.38 0.15 0.52 -0.75 4.35 3.90 2rqbA20 LEU 977 HB2 -0.43 0.21 0.10 -0.04 1.64 1.48 2rqbA20 LEU 977 HB3 -0.26 -0.11 -0.01 -0.04 1.64 1.22 2rqbA20 LEU 977 HG -0.27 -0.00 0.00 -0.04 1.64 1.33 2rqbA20 LEU 977 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.61 2rqbA20 LEU 977 HD23 -0.36 -0.01 0.03 -0.04 0.89 0.52 2rqbA20 ASP 978 H -0.12 0.19 0.12 -0.55 8.40 8.04 2rqbA20 ASP 978 HA -0.04 0.25 0.96 -0.75 4.63 5.05 2rqbA20 ASP 978 HB2 0.01 -0.02 0.13 -0.04 2.71 2.78 2rqbA20 ASP 978 HB3 0.05 0.02 -0.06 -0.04 2.70 2.66 2rqbA20 LEU 979 H -0.04 0.78 0.09 -0.55 8.37 8.66 2rqbA20 LEU 979 HA -0.03 0.20 0.69 -0.75 4.35 4.47 2rqbA20 LEU 979 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.42 2rqbA20 LEU 979 HB3 -0.02 -0.04 -0.12 -0.04 1.64 1.42 2rqbA20 LEU 979 HG -0.17 0.18 -0.72 -0.04 1.64 0.89 2rqbA20 LEU 979 HD13 -0.11 0.05 -0.55 -0.04 0.93 0.28 2rqbA20 LEU 979 HD23 -0.51 -0.01 -0.20 -0.04 0.89 0.13 2rqbA20 PRO 980 HA -0.03 0.07 0.75 -0.51 4.44 4.72 2rqbA20 PRO 980 HB2 0.17 -0.01 -0.04 -0.04 2.28 2.36 2rqbA20 PRO 980 HB3 -0.05 -0.00 -0.00 -0.04 2.02 1.93 2rqbA20 PRO 980 HG2 0.10 0.11 0.24 -0.04 2.03 2.44 2rqbA20 PRO 980 HG3 0.26 0.05 0.05 -0.04 2.03 2.34 2rqbA20 PRO 980 HD2 0.00 0.10 0.05 -0.04 3.68 3.79 2rqbA20 PRO 980 HD3 0.05 0.14 -0.14 -0.04 3.65 3.66 2rqbA20 CYS 981 H -0.03 0.70 0.46 -0.55 8.50 9.08 2rqbA20 CYS 981 HA -0.14 0.34 1.10 -0.75 4.58 5.13 2rqbA20 CYS 981 HB2 -0.07 -0.04 0.24 -0.04 2.97 3.06 2rqbA20 CYS 981 HB3 -0.02 0.02 0.13 -0.04 2.97 3.06 2rqbA20 LEU 982 H -0.18 0.20 0.11 -0.55 8.37 7.95 2rqbA20 LEU 982 HA 0.24 0.09 0.39 -0.75 4.35 4.31 2rqbA20 LEU 982 HB2 -0.20 -0.02 -0.04 -0.04 1.64 1.34 2rqbA20 LEU 982 HB3 -0.46 0.04 -0.02 -0.04 1.64 1.16 2rqbA20 LEU 982 HG -0.60 0.01 -0.13 -0.04 1.64 0.87 2rqbA20 LEU 982 HD13 0.29 -0.04 -0.40 -0.04 0.93 0.73 2rqbA20 LEU 982 HD23 -0.59 0.04 -0.09 -0.04 0.89 0.21 2rqbA20 LYS 983 H 0.41 0.72 0.33 -0.55 8.42 9.32 2rqbA20 LYS 983 HA 0.20 0.09 1.00 -0.75 4.32 4.85 2rqbA20 LYS 983 HB2 0.19 0.16 0.09 -0.04 1.87 2.27 2rqbA20 LYS 983 HB3 0.06 -0.08 0.07 -0.04 1.79 1.81 2rqbA20 LYS 983 HG2 0.16 0.00 -0.02 -0.04 1.46 1.56 2rqbA20 LYS 983 HG3 0.21 0.01 -0.43 -0.04 1.46 1.21 2rqbA20 LYS 983 HD2 0.12 0.05 -0.09 -0.04 1.69 1.73 2rqbA20 LYS 983 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.68 2rqbA20 LYS 983 HE2 0.07 0.00 -0.09 -0.04 2.99 2.94 2rqbA20 LYS 983 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 2rqbA20 ILE 984 H -1.14 0.16 0.06 -0.55 8.25 6.78 2rqbA20 ILE 984 HA -0.70 0.04 0.27 -0.75 4.18 3.03 2rqbA20 ILE 984 HB -1.17 -0.08 -0.39 -0.04 1.89 0.20 2rqbA20 ILE 984 HG12 -1.25 0.03 -0.20 -0.04 1.49 0.03 2rqbA20 ILE 984 HG13 -4.28 -0.01 -0.19 -0.04 1.21 -3.32 2rqbA20 ILE 984 HG23 -0.27 0.05 -0.82 -0.04 0.93 -0.15 2rqbA20 ILE 984 HD13 -0.59 0.03 -0.38 -0.04 0.88 -0.11 2rqbA20 ARG 985 H -0.19 0.02 -0.35 -0.55 8.46 7.38 2rqbA20 ARG 985 HA -0.07 0.19 0.54 -0.75 4.34 4.24 2rqbA20 ARG 985 HB2 -0.02 0.00 0.14 -0.04 1.90 1.99 2rqbA20 ARG 985 HB3 -0.06 -0.01 0.16 -0.04 1.80 1.85 2rqbA20 ARG 985 HG2 -0.04 -0.06 0.06 -0.04 1.67 1.59 2rqbA20 ARG 985 HG3 0.02 0.05 -0.14 -0.04 1.67 1.57 2rqbA20 ARG 985 HD2 0.03 0.04 -0.08 -0.04 3.22 3.17 2rqbA20 ARG 985 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2rqbA20 ASN 986 H 0.07 0.46 -0.49 -0.55 8.53 8.03 2rqbA20 ASN 986 HA 0.05 0.16 0.97 -0.75 4.76 5.18 2rqbA20 ASN 986 HB2 0.30 0.06 0.20 -0.04 2.88 3.40 2rqbA20 ASN 986 HB3 0.14 -0.14 0.14 -0.04 2.79 2.90 2rqbA20 ASN 986 HD21 0.05 -0.09 -0.12 -0.04 7.03 6.83 2rqbA20 ASN 986 HD22 0.05 0.14 -0.06 -0.04 7.74 7.82 2rqbA20 PHE 987 H 0.09 0.23 -0.06 -0.55 8.34 8.05 2rqbA20 PHE 987 HA 0.05 0.11 1.14 -0.75 4.62 5.17 2rqbA20 PHE 987 HB2 -0.32 -0.09 0.02 -0.04 3.15 2.71 2rqbA20 PHE 987 HB3 -0.19 -0.08 0.19 -0.04 3.06 2.94 2rqbA20 PHE 987 HD2 -0.04 0.11 -0.03 -0.04 7.28 7.28 2rqbA20 PHE 987 HE2 -0.34 -0.04 -0.03 -0.04 7.38 6.93 2rqbA20 PHE 987 HZ -1.38 -0.03 -0.11 -0.04 7.32 5.76 2rqbA20 VAL 988 H 0.22 0.11 0.32 -0.55 8.24 8.34 2rqbA20 VAL 988 HA 0.06 0.19 0.88 -0.75 4.13 4.51 2rqbA20 VAL 988 HB 0.09 -0.13 -0.19 -0.04 2.12 1.85 2rqbA20 VAL 988 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 2rqbA20 VAL 988 HG23 0.05 0.01 -0.57 -0.04 0.95 0.40 2rqbA20 VAL 989 H 0.11 0.73 0.29 -0.55 8.24 8.82 2rqbA20 VAL 989 HA 0.06 0.44 1.13 -0.75 4.13 5.01 2rqbA20 VAL 989 HB 0.16 -0.05 0.02 -0.04 2.12 2.21 2rqbA20 VAL 989 HG13 -0.26 -0.01 -0.09 -0.04 0.97 0.57 2rqbA20 VAL 989 HG23 -0.14 -0.01 -0.23 -0.04 0.95 0.52 2rqbA20 VAL 990 H -0.00 0.35 0.24 -0.55 8.24 8.28 2rqbA20 VAL 990 HA 0.05 0.16 1.18 -0.75 4.13 4.77 2rqbA20 VAL 990 HB 0.05 -0.06 0.05 -0.04 2.12 2.12 2rqbA20 VAL 990 HG13 0.06 0.04 -0.14 -0.04 0.97 0.89 2rqbA20 VAL 990 HG23 0.07 0.02 -0.08 -0.04 0.95 0.91 2rqbA20 PHE 991 H 0.23 0.25 0.18 -0.55 8.34 8.45 2rqbA20 PHE 991 HA 0.05 0.07 0.62 -0.75 4.62 4.60 2rqbA20 PHE 991 HB2 0.05 0.11 0.16 -0.04 3.15 3.43 2rqbA20 PHE 991 HB3 0.04 -0.14 -0.01 -0.04 3.06 2.91 2rqbA20 PHE 991 HD2 0.07 -0.03 -0.04 -0.04 7.28 7.24 2rqbA20 PHE 991 HE2 0.14 0.08 -0.03 -0.04 7.38 7.53 2rqbA20 PHE 991 HZ 0.17 0.01 -0.05 -0.04 7.32 7.41 2rqbA20 LYS 992 H 0.16 0.34 0.31 -0.55 8.42 8.67 2rqbA20 LYS 992 HA 0.08 0.14 0.61 -0.75 4.32 4.40 2rqbA20 LYS 992 HB2 0.04 0.16 0.17 -0.04 1.87 2.20 2rqbA20 LYS 992 HB3 0.06 -0.16 0.21 -0.04 1.79 1.86 2rqbA20 LYS 992 HG2 0.04 -0.00 -0.06 -0.04 1.46 1.39 2rqbA20 LYS 992 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 2rqbA20 LYS 992 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 2rqbA20 LYS 992 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2rqbA20 LYS 992 HE2 0.01 0.07 0.11 -0.04 2.99 3.14 2rqbA20 LYS 992 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 2rqbA20 ASN 993 H 0.14 -0.03 0.08 -0.55 8.53 8.17 2rqbA20 ASN 993 HA 0.04 0.03 0.36 -0.75 4.76 4.43 2rqbA20 ASN 993 HB2 0.07 -0.09 0.09 -0.04 2.88 2.91 2rqbA20 ASN 993 HB3 0.00 0.08 -0.10 -0.04 2.79 2.73 2rqbA20 ASN 993 HD21 0.04 0.16 0.16 -0.04 7.03 7.34 2rqbA20 ASN 993 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.55 2rqbA20 ASN 994 H 0.08 0.06 -0.36 -0.55 8.53 7.76 2rqbA20 ASN 994 HA 0.02 0.24 0.91 -0.75 4.76 5.18 2rqbA20 ASN 994 HB2 -0.02 -0.06 -0.22 -0.04 2.88 2.54 2rqbA20 ASN 994 HB3 -0.00 -0.03 -0.20 -0.04 2.79 2.52 2rqbA20 ASN 994 HD21 0.02 0.11 -0.32 -0.04 7.03 6.80 2rqbA20 ASN 994 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2rqbA20 SER 995 H 0.03 0.13 0.07 -0.55 8.46 8.15 2rqbA20 SER 995 HA 0.06 0.13 0.41 -0.75 4.49 4.33 2rqbA20 SER 995 HB2 0.03 -0.02 0.21 -0.04 3.95 4.13 2rqbA20 SER 995 HB3 0.04 0.00 0.08 -0.04 3.93 4.01 2rqbA20 THR 996 H 0.12 0.48 0.48 -0.55 8.28 8.81 2rqbA20 THR 996 HA 0.07 0.10 0.65 -0.75 4.39 4.46 2rqbA20 THR 996 HB 0.19 -0.07 -0.04 -0.04 4.32 4.36 2rqbA20 THR 996 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2rqbA20 LYS 997 H 0.09 0.23 0.11 -0.55 8.42 8.29 2rqbA20 LYS 997 HA 0.11 0.15 1.07 -0.75 4.32 4.89 2rqbA20 LYS 997 HB2 0.07 0.03 -0.03 -0.04 1.87 1.90 2rqbA20 LYS 997 HB3 0.06 -0.03 0.06 -0.04 1.79 1.83 2rqbA20 LYS 997 HG2 0.05 -0.03 -0.19 -0.04 1.46 1.25 2rqbA20 LYS 997 HG3 0.06 0.06 -0.17 -0.04 1.46 1.37 2rqbA20 LYS 997 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 2rqbA20 LYS 997 HD3 0.04 0.04 -0.08 -0.04 1.68 1.64 2rqbA20 LYS 997 HE2 0.05 0.04 -0.04 -0.04 2.99 2.99 2rqbA20 LYS 997 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.92 2rqbA20 LYS 998 H 0.14 0.66 0.38 -0.55 8.42 9.05 2rqbA20 LYS 998 HA 0.04 0.19 0.94 -0.75 4.32 4.73 2rqbA20 LYS 998 HB2 0.34 0.01 0.07 -0.04 1.87 2.26 2rqbA20 LYS 998 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 2rqbA20 LYS 998 HG2 0.18 -0.01 -0.04 -0.04 1.46 1.56 2rqbA20 LYS 998 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2rqbA20 LYS 998 HD2 0.12 0.02 -0.76 -0.04 1.69 1.03 2rqbA20 LYS 998 HD3 0.26 -0.04 -0.19 -0.04 1.68 1.68 2rqbA20 LYS 998 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.92 2rqbA20 LYS 998 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 2rqbA20 GLN 999 H -0.10 0.21 0.12 -0.55 8.47 8.15 2rqbA20 GLN 999 HA 0.07 0.05 1.03 -0.75 4.36 4.76 2rqbA20 GLN 999 HB2 0.01 0.00 -0.12 -0.04 2.15 1.99 2rqbA20 GLN 999 HB3 -0.03 -0.03 0.15 -0.04 2.02 2.07 2rqbA20 GLN 999 HG2 -0.01 0.09 -0.04 -0.04 2.40 2.40 2rqbA20 GLN 999 HG3 0.02 0.09 0.18 -0.04 2.39 2.64 2rqbA20 GLN 999 HE21 0.02 0.16 -0.09 -0.04 6.97 7.02 2rqbA20 GLN 999 HE22 0.01 0.00 -0.08 -0.04 7.69 7.59 2rqbA20 TYR 1000 H 0.25 0.09 0.02 -0.55 8.29 8.10 2rqbA20 TYR 1000 HA -0.07 0.17 0.70 -0.75 4.56 4.61 2rqbA20 TYR 1000 HB2 -0.22 0.02 -0.12 -0.04 3.06 2.70 2rqbA20 TYR 1000 HB3 -0.16 -0.11 0.04 -0.04 2.98 2.71 2rqbA20 TYR 1000 HD2 -0.05 -0.06 -0.20 -0.04 7.15 6.80 2rqbA20 TYR 1000 HE2 0.05 0.13 -0.13 -0.04 6.85 6.86 2rqbA20 LYS 1001 H 0.02 -0.02 0.13 -0.55 8.42 8.00 2rqbA20 LYS 1001 HA -0.10 0.31 0.77 -0.75 4.32 4.55 2rqbA20 LYS 1001 HB2 -0.05 -0.01 -0.02 -0.04 1.87 1.75 2rqbA20 LYS 1001 HB3 -0.05 0.13 -0.02 -0.04 1.79 1.81 2rqbA20 LYS 1001 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 2rqbA20 LYS 1001 HG3 -0.02 -0.19 0.15 -0.04 1.46 1.36 2rqbA20 LYS 1001 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2rqbA20 LYS 1001 HD3 -0.03 0.05 -0.01 -0.04 1.68 1.66 2rqbA20 LYS 1001 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2rqbA20 LYS 1001 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 2rqbA20 LYS 1002 H -0.07 0.07 0.20 -0.55 8.42 8.07 2rqbA20 LYS 1002 HA -0.31 0.23 0.99 -0.75 4.32 4.48 2rqbA20 LYS 1002 HB2 -0.04 -0.00 0.09 -0.04 1.87 1.88 2rqbA20 LYS 1002 HB3 -0.04 -0.00 0.16 -0.04 1.79 1.87 2rqbA20 LYS 1002 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.49 2rqbA20 LYS 1002 HG3 -0.07 0.13 -0.21 -0.04 1.46 1.27 2rqbA20 LYS 1002 HD2 -0.05 -0.21 -0.12 -0.04 1.69 1.27 2rqbA20 LYS 1002 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.65 2rqbA20 LYS 1002 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.88 2rqbA20 LYS 1002 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 2rqbA20 TRP 1003 H -0.10 0.25 0.17 -0.55 7.97 7.74 2rqbA20 TRP 1003 HA -0.26 0.11 0.42 -0.75 4.62 4.13 2rqbA20 TRP 1003 HB2 -0.36 0.07 -0.01 -0.04 3.23 2.89 2rqbA20 TRP 1003 HB3 -0.65 0.10 0.03 -0.04 3.23 2.67 2rqbA20 TRP 1003 HD1 -0.11 0.03 0.10 -0.04 7.22 7.19 2rqbA20 TRP 1003 HE1 -0.10 0.57 0.13 -0.04 10.20 10.76 2rqbA20 TRP 1003 HE3 -0.39 0.04 -0.08 -0.04 7.59 7.12 2rqbA20 TRP 1003 HZ2 -0.47 -0.14 -0.62 -0.04 7.44 6.17 2rqbA20 TRP 1003 HZ3 -2.38 0.02 -0.16 -0.04 7.13 4.57 2rqbA20 TRP 1003 HH2 -1.44 0.01 -0.19 -0.04 7.19 5.53 2rqbA20 VAL 1004 H 0.01 -0.05 -0.28 -0.55 8.24 7.37 2rqbA20 VAL 1004 HA -0.02 0.22 0.41 -0.75 4.13 3.99 2rqbA20 VAL 1004 HB -0.01 0.06 0.04 -0.04 2.12 2.17 2rqbA20 VAL 1004 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.87 2rqbA20 VAL 1004 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2rqbA20 GLU 1005 H 0.00 0.04 -0.41 -0.55 8.60 7.68 2rqbA20 GLU 1005 HA 0.09 0.10 0.33 -0.75 4.29 4.05 2rqbA20 GLU 1005 HB2 0.23 0.09 0.10 -0.04 2.09 2.47 2rqbA20 GLU 1005 HB3 0.28 0.04 0.06 -0.04 1.99 2.33 2rqbA20 GLU 1005 HG2 0.02 -0.12 0.07 -0.04 2.34 2.27 2rqbA20 GLU 1005 HG3 0.04 -0.10 0.11 -0.04 2.34 2.34 2rqbA20 LEU 1006 H -0.04 0.12 -0.67 -0.55 8.37 7.24 2rqbA20 LEU 1006 HA -0.21 0.03 0.43 -0.75 4.35 3.85 2rqbA20 LEU 1006 HB2 -0.16 -0.10 0.08 -0.04 1.64 1.42 2rqbA20 LEU 1006 HB3 0.08 0.19 0.11 -0.04 1.64 1.98 2rqbA20 LEU 1006 HG 0.05 -0.08 -0.06 -0.04 1.64 1.51 2rqbA20 LEU 1006 HD13 -0.77 -0.02 -0.07 -0.04 0.93 0.04 2rqbA20 LEU 1006 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.05 2rqbA20 PRO 1007 HA 0.09 0.16 0.40 -0.51 4.44 4.58 2rqbA20 PRO 1007 HB2 0.11 -0.06 0.05 -0.04 2.28 2.34 2rqbA20 PRO 1007 HB3 0.11 0.03 0.09 -0.04 2.02 2.21 2rqbA20 PRO 1007 HG2 0.24 -0.03 -0.00 -0.04 2.03 2.19 2rqbA20 PRO 1007 HG3 0.22 0.04 0.07 -0.04 2.03 2.32 2rqbA20 PRO 1007 HD2 0.17 -0.02 0.16 -0.04 3.68 3.95 2rqbA20 PRO 1007 HD3 0.34 0.36 0.36 -0.04 3.65 4.67 2rqbA20 ILE 1008 H 0.12 -0.02 -0.68 -0.55 8.25 7.12 2rqbA20 ILE 1008 HA 0.08 0.01 0.67 -0.75 4.18 4.19 2rqbA20 ILE 1008 HB 0.10 -0.06 -0.07 -0.04 1.89 1.82 2rqbA20 ILE 1008 HG12 0.15 -0.07 -0.13 -0.04 1.49 1.40 2rqbA20 ILE 1008 HG13 0.11 -0.19 -0.12 -0.04 1.21 0.97 2rqbA20 ILE 1008 HG23 -0.13 0.02 -0.45 -0.04 0.93 0.33 2rqbA20 ILE 1008 HD13 0.23 -0.00 -0.22 -0.04 0.88 0.85 2rqbA20 THR 1009 H 0.03 0.16 0.22 -0.55 8.28 8.13 2rqbA20 THR 1009 HA 0.13 0.11 0.49 -0.75 4.39 4.36 2rqbA20 THR 1009 HB -0.00 0.01 0.17 -0.04 4.32 4.45 2rqbA20 THR 1009 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 2rqbA20 PHE 1010 H 0.19 0.17 0.20 -0.55 8.34 8.35 2rqbA20 PHE 1010 HA -0.01 0.18 0.87 -0.75 4.62 4.90 2rqbA20 PHE 1010 HB2 -0.05 -0.03 0.02 -0.04 3.15 3.05 2rqbA20 PHE 1010 HB3 0.00 0.03 -0.05 -0.04 3.06 3.01 2rqbA20 PHE 1010 HD2 0.06 0.11 -0.26 -0.04 7.28 7.14 2rqbA20 PHE 1010 HE2 0.14 -0.00 -0.09 -0.04 7.38 7.38 2rqbA20 PHE 1010 HZ 0.46 -0.11 -0.09 -0.04 7.32 7.55 2rqbA20 PRO 1011 HA 0.04 0.13 0.50 -0.51 4.44 4.59 2rqbA20 PRO 1011 HB2 0.08 -0.10 0.15 -0.04 2.28 2.37 2rqbA20 PRO 1011 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2rqbA20 PRO 1011 HG2 0.04 0.05 0.15 -0.04 2.03 2.23 2rqbA20 PRO 1011 HG3 -0.06 0.10 0.13 -0.04 2.03 2.16 2rqbA20 PRO 1011 HD2 0.36 0.09 0.07 -0.04 3.68 4.16 2rqbA20 PRO 1011 HD3 -0.10 0.15 0.18 -0.04 3.65 3.84 2rqbA20 ASN 1012 H 0.05 0.22 0.10 -0.55 8.53 8.36 2rqbA20 ASN 1012 HA 0.03 0.11 0.83 -0.75 4.76 4.98 2rqbA20 ASN 1012 HB2 0.01 -0.00 0.15 -0.04 2.88 3.00 2rqbA20 ASN 1012 HB3 -0.00 -0.04 0.00 -0.04 2.79 2.70 2rqbA20 ASN 1012 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 2rqbA20 ASN 1012 HD22 0.01 0.08 -0.09 -0.04 7.74 7.71 2rqbA20 LEU 1013 H 0.02 0.48 0.28 -0.55 8.37 8.61 2rqbA20 LEU 1013 HA -0.03 0.16 1.08 -0.75 4.35 4.81 2rqbA20 LEU 1013 HB2 0.12 -0.08 0.03 -0.04 1.64 1.67 2rqbA20 LEU 1013 HB3 -0.08 0.00 0.11 -0.04 1.64 1.63 2rqbA20 LEU 1013 HG -0.17 0.02 0.05 -0.04 1.64 1.50 2rqbA20 LEU 1013 HD13 -0.84 -0.00 -0.02 -0.04 0.93 0.03 2rqbA20 LEU 1013 HD23 -0.08 0.03 0.08 -0.04 0.89 0.88 2rqbA20 ASP 1014 H -0.06 0.19 0.19 -0.55 8.40 8.17 2rqbA20 ASP 1014 HA -0.28 0.21 0.99 -0.75 4.63 4.79 2rqbA20 ASP 1014 HB2 -0.04 0.04 0.05 -0.04 2.71 2.71 2rqbA20 ASP 1014 HB3 -0.08 -0.13 0.13 -0.04 2.70 2.57 2rqbA20 TYR 1015 H -0.24 0.13 0.19 -0.55 8.29 7.81 2rqbA20 TYR 1015 HA -0.10 0.19 0.65 -0.75 4.56 4.54 2rqbA20 TYR 1015 HB2 -0.10 -0.03 0.12 -0.04 3.06 3.00 2rqbA20 TYR 1015 HB3 -0.37 0.09 0.01 -0.04 2.98 2.67 2rqbA20 TYR 1015 HD2 -0.16 0.04 -0.13 -0.04 7.15 6.86 2rqbA20 TYR 1015 HE2 0.06 0.04 -0.12 -0.04 6.85 6.79 2rqbA20 SER 1016 H 0.07 0.02 0.05 -0.55 8.46 8.06 2rqbA20 SER 1016 HA 0.10 0.10 0.22 -0.75 4.49 4.16 2rqbA20 SER 1016 HB2 0.04 -0.06 0.10 -0.04 3.95 3.99 2rqbA20 SER 1016 HB3 0.03 0.02 -0.09 -0.04 3.93 3.84 2rqbA20 GLU 1017 H 0.04 -0.07 -1.02 -0.55 8.60 7.00 2rqbA20 GLU 1017 HA 0.02 -0.00 0.26 -0.75 4.29 3.81 2rqbA20 GLU 1017 HB2 0.02 0.09 0.07 -0.04 2.09 2.23 2rqbA20 GLU 1017 HB3 0.01 -0.01 0.00 -0.04 1.99 1.94 2rqbA20 GLU 1017 HG2 -0.00 -0.18 -0.07 -0.04 2.34 2.05 2rqbA20 GLU 1017 HG3 -0.02 0.01 0.09 -0.04 2.34 2.38 2rqbA20 CYS 1018 H 0.07 0.54 -0.04 -0.55 8.50 8.52 2rqbA20 CYS 1018 HA 0.02 0.14 0.90 -0.75 4.58 4.88 2rqbA20 CYS 1018 HB2 0.11 0.01 0.16 -0.04 2.97 3.21 2rqbA20 CYS 1018 HB3 0.04 -0.09 0.04 -0.04 2.97 2.92 2rqbA20 CYS 1019 H -0.00 0.23 0.03 -0.55 8.50 8.20 2rqbA20 CYS 1019 HA 0.08 0.14 0.90 -0.75 4.58 4.95 2rqbA20 CYS 1019 HB2 0.03 0.00 0.15 -0.04 2.97 3.11 2rqbA20 CYS 1019 HB3 0.05 0.10 -0.03 -0.04 2.97 3.04 2rqbA20 LEU 1020 H -0.12 0.12 -0.16 -0.55 8.37 7.67 2rqbA20 LEU 1020 HA -0.15 0.28 0.86 -0.75 4.35 4.59 2rqbA20 LEU 1020 HB2 -0.94 0.01 0.02 -0.04 1.64 0.69 2rqbA20 LEU 1020 HB3 -0.32 0.07 0.04 -0.04 1.64 1.38 2rqbA20 LEU 1020 HG -0.26 -0.04 -0.04 -0.04 1.64 1.27 2rqbA20 LEU 1020 HD13 -0.19 0.02 -0.02 -0.04 0.93 0.71 2rqbA20 LEU 1020 HD23 -0.09 -0.04 -0.22 -0.04 0.89 0.50 2rqbA20 PHE 1021 H -0.30 0.08 0.06 -0.55 8.34 7.63 2rqbA20 PHE 1021 HA 0.01 0.15 0.48 -0.75 4.62 4.51 2rqbA20 PHE 1021 HB2 0.03 -0.00 0.02 -0.04 3.15 3.16 2rqbA20 PHE 1021 HB3 0.01 0.18 0.20 -0.04 3.06 3.41 2rqbA20 PHE 1021 HD2 0.02 0.04 0.00 -0.04 7.28 7.30 2rqbA20 PHE 1021 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 2rqbA20 PHE 1021 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 2rqbA20 SER 1022 H 0.06 0.02 -0.93 -0.55 8.46 7.06 2rqbA20 SER 1022 HA 0.07 0.11 0.60 -0.75 4.49 4.51 2rqbA20 SER 1022 HB2 0.09 -0.08 -0.02 -0.04 3.95 3.90 2rqbA20 SER 1022 HB3 0.04 0.12 0.08 -0.04 3.93 4.12 2rqbA20 ASP 1023 H 0.04 0.29 -0.71 -0.55 8.40 7.48 2rqbA20 ASP 1023 HA 0.01 0.24 0.92 -0.75 4.63 5.04 2rqbA20 ASP 1023 HB2 0.00 0.03 -0.01 -0.04 2.71 2.68 2rqbA20 ASP 1023 HB3 0.00 -0.03 0.15 -0.04 2.70 2.78 2rqbA20 GLU 1024 H 0.03 0.05 -0.05 -0.55 8.60 8.08 2rqbA20 GLU 1024 HA 0.02 0.10 0.37 -0.75 4.29 4.02 2rqbA20 GLU 1024 HB2 0.00 -0.09 0.15 -0.04 2.09 2.11 2rqbA20 GLU 1024 HB3 0.02 0.09 0.15 -0.04 1.99 2.21 2rqbA20 GLU 1024 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2rqbA20 GLU 1024 HG3 0.00 -0.03 -0.34 -0.04 2.34 1.93 2rqbA20 ASP 1025 H 0.00 0.11 0.05 -0.55 8.40 8.02 2rqbA20 ASP 1025 HA 0.00 0.18 0.22 -0.75 4.63 4.28 2rqbA20 ASP 1025 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 2rqbA20 ASP 1025 HB3 0.00 0.01 0.09 -0.04 2.70 2.76