============================================================================= 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 17.882 -1.410 -1.684 -99.200 -91.000 PHE 15 1.000 12.934 -21.790 -1.456 -99.200 -91.000 HIS 31 0.900 24.052 -23.679 3.151 -99.200 -91.000 HIS 37 0.900 23.132 -31.690 -9.326 -99.200 -91.000 HIS 38 0.900 19.926 -24.244 -7.141 -99.200 -91.000 PHE 45 1.000 12.523 -30.037 3.316 -99.200 -91.000 TYR 49 0.840 12.417 -35.297 4.188 -99.200 -91.000 TYR 64 0.840 25.066 -36.703 -7.074 -99.200 -91.000 TRP 78 1.040 7.278 -30.242 -0.319 -99.200 -91.000 TRP6 78 1.020 7.631 -30.254 2.002 -99.200 -91.000 HIS 84 0.900 28.987 -36.669 -1.184 -99.200 -91.000 PHE 97 1.000 9.132 -27.260 -1.865 -99.200 -91.000 PHE 101 1.000 9.239 -12.270 -4.956 -99.200 -91.000 TYR 110 0.840 9.604 -17.520 -9.634 -99.200 -91.000 TRP 113 1.040 15.241 -25.232 -7.144 -99.200 -91.000 TRP6 113 1.020 14.087 -24.676 -5.177 -99.200 -91.000 PHE 120 1.000 18.283 -19.161 -3.726 -99.200 -91.000 TYR 125 0.840 27.687 -31.530 -1.223 -99.200 -91.000 PHE 131 1.000 31.275 -35.785 2.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqbA2 GLY 891 HA2 -0.00 -0.08 0.17 -0.51 4.01 3.59 2rqbA2 GLY 891 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2rqbA2 PRO 892 HA -0.00 0.00 0.58 -0.51 4.44 4.52 2rqbA2 PRO 892 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 2rqbA2 PRO 892 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 2rqbA2 PRO 892 HG2 -0.01 0.02 0.08 -0.04 2.03 2.09 2rqbA2 PRO 892 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2rqbA2 PRO 892 HD2 -0.00 0.17 0.17 -0.04 3.68 3.98 2rqbA2 PRO 892 HD3 -0.00 0.05 0.16 -0.04 3.65 3.82 2rqbA2 LEU 893 H 0.00 0.06 0.18 -0.55 8.37 8.07 2rqbA2 LEU 893 HA 0.00 0.25 0.86 -0.75 4.35 4.71 2rqbA2 LEU 893 HB2 0.00 -0.03 0.06 -0.04 1.64 1.64 2rqbA2 LEU 893 HB3 0.00 -0.10 0.16 -0.04 1.64 1.65 2rqbA2 LEU 893 HG -0.01 0.10 -0.09 -0.04 1.64 1.60 2rqbA2 LEU 893 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2rqbA2 LEU 893 HD23 -0.01 0.03 -0.40 -0.04 0.89 0.46 2rqbA2 GLY 894 H 0.03 0.31 0.20 -0.55 8.43 8.42 2rqbA2 GLY 894 HA2 0.06 0.08 0.35 -0.51 4.01 4.00 2rqbA2 GLY 894 HA3 0.10 0.11 0.37 -0.51 4.01 4.08 2rqbA2 SER 895 H 0.14 0.22 0.06 -0.55 8.46 8.33 2rqbA2 SER 895 HA 0.01 0.20 0.82 -0.75 4.49 4.78 2rqbA2 SER 895 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2rqbA2 SER 895 HB3 -0.09 0.03 0.22 -0.04 3.93 4.05 2rqbA2 TYR 896 H 0.16 0.27 -0.66 -0.55 8.29 7.51 2rqbA2 TYR 896 HA 0.02 0.19 0.84 -0.75 4.56 4.86 2rqbA2 TYR 896 HB2 0.01 -0.00 -0.04 -0.04 3.06 2.98 2rqbA2 TYR 896 HB3 0.01 0.03 0.17 -0.04 2.98 3.16 2rqbA2 TYR 896 HD2 0.01 -0.09 -0.11 -0.04 7.15 6.91 2rqbA2 TYR 896 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 2rqbA2 LYS 897 H 0.04 0.16 -0.11 -0.55 8.42 7.95 2rqbA2 LYS 897 HA 0.12 0.20 0.84 -0.75 4.32 4.73 2rqbA2 LYS 897 HB2 0.04 0.01 0.13 -0.04 1.87 2.01 2rqbA2 LYS 897 HB3 0.03 0.07 -0.03 -0.04 1.79 1.82 2rqbA2 LYS 897 HG2 0.03 -0.13 -0.04 -0.04 1.46 1.28 2rqbA2 LYS 897 HG3 0.02 0.04 -0.10 -0.04 1.46 1.39 2rqbA2 LYS 897 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.56 2rqbA2 LYS 897 HD3 -0.02 0.11 0.05 -0.04 1.68 1.78 2rqbA2 LYS 897 HE2 -0.12 -0.03 -0.04 -0.04 2.99 2.76 2rqbA2 LYS 897 HE3 -0.17 0.02 -0.02 -0.04 2.99 2.78 2rqbA2 ASN 898 H 0.03 0.08 -0.06 -0.55 8.53 8.04 2rqbA2 ASN 898 HA 0.09 0.22 0.63 -0.75 4.76 4.95 2rqbA2 ASN 898 HB2 -0.02 -0.00 0.14 -0.04 2.88 2.96 2rqbA2 ASN 898 HB3 0.02 -0.00 0.30 -0.04 2.79 3.06 2rqbA2 ASN 898 HD21 0.02 0.07 0.00 -0.04 7.03 7.08 2rqbA2 ASN 898 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 2rqbA2 ASN 899 H 0.10 0.33 -0.73 -0.55 8.53 7.68 2rqbA2 ASN 899 HA -0.01 0.36 1.00 -0.75 4.76 5.37 2rqbA2 ASN 899 HB2 0.05 0.03 -0.15 -0.04 2.88 2.76 2rqbA2 ASN 899 HB3 0.04 -0.15 0.04 -0.04 2.79 2.68 2rqbA2 ASN 899 HD21 0.05 0.00 -0.08 -0.04 7.03 6.96 2rqbA2 ASN 899 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2rqbA2 PRO 900 HA -0.10 0.09 0.48 -0.51 4.44 4.41 2rqbA2 PRO 900 HB2 -0.49 -0.16 -0.47 -0.04 2.28 1.11 2rqbA2 PRO 900 HB3 -0.57 0.13 -0.10 -0.04 2.02 1.43 2rqbA2 PRO 900 HG2 -0.30 -0.02 -0.02 -0.04 2.03 1.64 2rqbA2 PRO 900 HG3 -0.39 0.49 0.07 -0.04 2.03 2.16 2rqbA2 PRO 900 HD2 -0.10 0.05 0.18 -0.04 3.68 3.77 2rqbA2 PRO 900 HD3 -0.07 0.31 0.13 -0.04 3.65 3.98 2rqbA2 SER 901 H -0.07 0.04 -0.57 -0.55 8.46 7.31 2rqbA2 SER 901 HA -0.12 0.09 0.63 -0.75 4.49 4.34 2rqbA2 SER 901 HB2 -0.07 0.00 0.03 -0.04 3.95 3.88 2rqbA2 SER 901 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.84 2rqbA2 LEU 902 H -0.00 0.21 -0.14 -0.55 8.37 7.89 2rqbA2 LEU 902 HA 0.02 0.19 0.71 -0.75 4.35 4.52 2rqbA2 LEU 902 HB2 0.14 0.09 0.13 -0.04 1.64 1.95 2rqbA2 LEU 902 HB3 0.10 -0.17 0.20 -0.04 1.64 1.73 2rqbA2 LEU 902 HG 0.04 -0.14 0.00 -0.04 1.64 1.50 2rqbA2 LEU 902 HD13 0.11 -0.01 0.05 -0.04 0.93 1.04 2rqbA2 LEU 902 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 2rqbA2 ILE 903 H -0.04 0.02 -0.14 -0.55 8.25 7.54 2rqbA2 ILE 903 HA -0.13 0.39 0.88 -0.75 4.18 4.57 2rqbA2 ILE 903 HB -0.30 0.01 -0.00 -0.04 1.89 1.56 2rqbA2 ILE 903 HG12 -0.08 -0.04 0.11 -0.04 1.49 1.44 2rqbA2 ILE 903 HG13 0.08 -0.01 -0.16 -0.04 1.21 1.07 2rqbA2 ILE 903 HG23 -0.23 0.03 -0.04 -0.04 0.93 0.65 2rqbA2 ILE 903 HD13 0.07 0.03 -0.11 -0.04 0.88 0.84 2rqbA2 THR 904 H -0.03 0.31 0.33 -0.55 8.28 8.34 2rqbA2 THR 904 HA -0.20 -0.07 0.90 -0.75 4.39 4.26 2rqbA2 THR 904 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 2rqbA2 THR 904 HG23 -0.08 0.03 -0.03 -0.04 1.22 1.10 2rqbA2 PHE 905 H -0.04 0.69 0.45 -0.55 8.34 8.88 2rqbA2 PHE 905 HA 0.08 0.45 1.07 -0.75 4.62 5.46 2rqbA2 PHE 905 HB2 -0.03 -0.01 0.15 -0.04 3.15 3.23 2rqbA2 PHE 905 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 2rqbA2 PHE 905 HD2 -0.08 0.03 -0.49 -0.04 7.28 6.69 2rqbA2 PHE 905 HE2 0.01 0.00 -0.18 -0.04 7.38 7.17 2rqbA2 PHE 905 HZ 0.52 0.06 -0.10 -0.04 7.32 7.76 2rqbA2 LEU 906 H 0.31 0.28 0.39 -0.55 8.37 8.79 2rqbA2 LEU 906 HA 0.19 0.31 0.69 -0.75 4.35 4.79 2rqbA2 LEU 906 HB2 0.11 0.07 -0.21 -0.04 1.64 1.56 2rqbA2 LEU 906 HB3 0.12 -0.05 -0.42 -0.04 1.64 1.24 2rqbA2 LEU 906 HG 0.15 0.02 -0.55 -0.04 1.64 1.22 2rqbA2 LEU 906 HD13 0.08 0.02 -0.20 -0.04 0.93 0.79 2rqbA2 LEU 906 HD23 0.10 0.02 -0.38 -0.04 0.89 0.59 2rqbA2 CYS 907 H 0.13 -0.01 0.10 -0.55 8.50 8.18 2rqbA2 CYS 907 HA -0.09 0.24 0.82 -0.75 4.58 4.80 2rqbA2 CYS 907 HB2 0.53 0.13 0.18 -0.04 2.97 3.77 2rqbA2 CYS 907 HB3 0.18 -0.38 0.27 -0.04 2.97 3.00 2rqbA2 LYS 908 H -0.05 0.79 0.30 -0.55 8.42 8.91 2rqbA2 LYS 908 HA 0.02 0.07 0.08 -0.75 4.32 3.73 2rqbA2 LYS 908 HB2 -0.00 0.10 -0.42 -0.04 1.87 1.51 2rqbA2 LYS 908 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 2rqbA2 LYS 908 HG2 -0.00 -0.09 -0.18 -0.04 1.46 1.16 2rqbA2 LYS 908 HG3 0.00 0.00 -0.18 -0.04 1.46 1.24 2rqbA2 LYS 908 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 2rqbA2 LYS 908 HD3 -0.01 0.13 -0.13 -0.04 1.68 1.63 2rqbA2 LYS 908 HE2 0.00 0.01 0.18 -0.04 2.99 3.13 2rqbA2 LYS 908 HE3 -0.00 -0.12 0.01 -0.04 2.99 2.84 2rqbA2 ASN 909 H 0.01 0.05 -0.08 -0.55 8.53 7.96 2rqbA2 ASN 909 HA -0.00 0.08 0.29 -0.75 4.76 4.38 2rqbA2 ASN 909 HB2 -0.02 -0.19 0.06 -0.04 2.88 2.69 2rqbA2 ASN 909 HB3 -0.02 0.02 -0.11 -0.04 2.79 2.65 2rqbA2 ASN 909 HD21 -0.05 -0.06 -0.18 -0.04 7.03 6.70 2rqbA2 ASN 909 HD22 -0.04 0.07 -0.11 -0.04 7.74 7.63 2rqbA2 CYS 910 H 0.04 -0.19 -0.37 -0.55 8.50 7.42 2rqbA2 CYS 910 HA 0.02 0.24 0.79 -0.75 4.58 4.88 2rqbA2 CYS 910 HB2 0.07 -0.25 0.22 -0.04 2.97 2.96 2rqbA2 CYS 910 HB3 0.05 0.07 0.08 -0.04 2.97 3.13 2rqbA2 SER 911 H 0.09 -0.25 0.21 -0.55 8.46 7.96 2rqbA2 SER 911 HA 0.08 0.06 0.28 -0.75 4.49 4.16 2rqbA2 SER 911 HB2 0.05 0.30 0.43 -0.04 3.95 4.69 2rqbA2 SER 911 HB3 0.05 -0.06 -0.29 -0.04 3.93 3.59 2rqbA2 VAL 912 H 0.16 -0.05 0.29 -0.55 8.24 8.10 2rqbA2 VAL 912 HA 0.11 0.23 0.83 -0.75 4.13 4.54 2rqbA2 VAL 912 HB 0.14 0.13 0.08 -0.04 2.12 2.43 2rqbA2 VAL 912 HG13 0.11 -0.01 0.03 -0.04 0.97 1.06 2rqbA2 VAL 912 HG23 0.35 0.00 -0.04 -0.04 0.95 1.22 2rqbA2 LEU 913 H 0.10 0.17 0.16 -0.55 8.37 8.26 2rqbA2 LEU 913 HA 0.12 0.32 0.61 -0.75 4.35 4.65 2rqbA2 LEU 913 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 2rqbA2 LEU 913 HB3 0.07 -0.02 0.17 -0.04 1.64 1.82 2rqbA2 LEU 913 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 2rqbA2 LEU 913 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.70 2rqbA2 LEU 913 HD23 0.03 -0.07 -0.05 -0.04 0.89 0.76 2rqbA2 ALA 914 H 0.16 0.35 0.31 -0.55 8.40 8.68 2rqbA2 ALA 914 HA 0.20 0.12 0.61 -0.75 4.34 4.52 2rqbA2 ALA 914 HB3 -0.08 -0.00 -0.01 -0.04 1.41 1.28 2rqbA2 CYS 915 H 0.06 0.33 0.19 -0.55 8.50 8.54 2rqbA2 CYS 915 HA -0.05 0.08 0.31 -0.75 4.58 4.17 2rqbA2 CYS 915 HB2 -0.16 -0.08 -0.39 -0.04 2.97 2.30 2rqbA2 CYS 915 HB3 -0.25 0.10 -0.03 -0.04 2.97 2.75 2rqbA2 SER 916 H -0.26 0.15 0.15 -0.55 8.46 7.96 2rqbA2 SER 916 HA -0.44 0.12 1.04 -0.75 4.49 4.44 2rqbA2 SER 916 HB2 -0.18 0.05 0.10 -0.04 3.95 3.88 2rqbA2 SER 916 HB3 -0.25 -0.14 0.11 -0.04 3.93 3.61 2rqbA2 GLY 917 H -0.51 0.55 0.23 -0.55 8.43 8.15 2rqbA2 GLY 917 HA2 -0.64 0.06 0.36 -0.51 4.01 3.29 2rqbA2 GLY 917 HA3 -0.32 0.06 0.30 -0.51 4.01 3.54 2rqbA2 GLU 918 H -0.35 0.27 -0.12 -0.55 8.60 7.85 2rqbA2 GLU 918 HA -0.40 0.20 0.60 -0.75 4.29 3.94 2rqbA2 GLU 918 HB2 -0.19 0.03 0.01 -0.04 2.09 1.90 2rqbA2 GLU 918 HB3 -0.22 -0.14 -0.38 -0.04 1.99 1.22 2rqbA2 GLU 918 HG2 -0.19 0.07 -0.00 -0.04 2.34 2.17 2rqbA2 GLU 918 HG3 -0.19 0.04 -0.31 -0.04 2.34 1.84 2rqbA2 ASP 919 H -0.33 0.03 -0.51 -0.55 8.40 7.04 2rqbA2 ASP 919 HA -0.23 0.18 0.62 -0.75 4.63 4.44 2rqbA2 ASP 919 HB2 -0.23 -0.18 0.13 -0.04 2.71 2.39 2rqbA2 ASP 919 HB3 -0.19 -0.01 0.19 -0.04 2.70 2.65 2rqbA2 ILE 920 H -0.31 0.22 -0.86 -0.55 8.25 6.75 2rqbA2 ILE 920 HA -0.23 0.08 0.90 -0.75 4.18 4.17 2rqbA2 ILE 920 HB -0.01 0.17 -0.03 -0.04 1.89 1.98 2rqbA2 ILE 920 HG12 -0.31 -0.00 -0.56 -0.04 1.49 0.58 2rqbA2 ILE 920 HG13 -0.21 -0.04 -0.17 -0.04 1.21 0.75 2rqbA2 ILE 920 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.68 2rqbA2 ILE 920 HD13 -0.20 -0.04 -0.11 -0.04 0.88 0.49 2rqbA2 HIS 921 H -0.05 0.27 0.26 -0.55 8.41 8.34 2rqbA2 HIS 921 HA -0.04 0.20 0.93 -0.75 4.63 4.97 2rqbA2 HIS 921 HB2 -0.03 -0.03 0.10 -0.04 3.26 3.26 2rqbA2 HIS 921 HB3 -0.02 0.01 0.05 -0.04 3.20 3.21 2rqbA2 HIS 921 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2rqbA2 HIS 921 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2rqbA2 VAL 922 H 0.06 0.05 0.15 -0.55 8.24 7.94 2rqbA2 VAL 922 HA -0.22 0.17 1.01 -0.75 4.13 4.34 2rqbA2 VAL 922 HB -0.06 0.27 0.00 -0.04 2.12 2.28 2rqbA2 VAL 922 HG13 -0.30 -0.06 -0.14 -0.04 0.97 0.44 2rqbA2 VAL 922 HG23 -0.28 0.03 -0.25 -0.04 0.95 0.40 2rqbA2 ILE 923 H -0.24 0.38 0.16 -0.55 8.25 8.01 2rqbA2 ILE 923 HA -0.22 0.25 1.06 -0.75 4.18 4.52 2rqbA2 ILE 923 HB -0.10 0.29 0.25 -0.04 1.89 2.29 2rqbA2 ILE 923 HG12 -0.15 0.21 -0.23 -0.04 1.49 1.28 2rqbA2 ILE 923 HG13 -0.06 -0.04 -0.06 -0.04 1.21 1.01 2rqbA2 ILE 923 HG23 -0.26 -0.04 -0.04 -0.04 0.93 0.55 2rqbA2 ILE 923 HD13 -1.27 -0.06 0.13 -0.04 0.88 -0.35 2rqbA2 GLU 924 H -0.17 0.23 0.08 -0.55 8.60 8.19 2rqbA2 GLU 924 HA -0.11 0.09 0.29 -0.75 4.29 3.80 2rqbA2 GLU 924 HB2 -0.13 0.07 -0.01 -0.04 2.09 1.99 2rqbA2 GLU 924 HB3 -0.10 0.07 0.16 -0.04 1.99 2.09 2rqbA2 GLU 924 HG2 -0.13 0.01 0.05 -0.04 2.34 2.23 2rqbA2 GLU 924 HG3 -0.17 -0.06 -0.17 -0.04 2.34 1.90 2rqbA2 LYS 925 H -0.18 -0.00 -0.64 -0.55 8.42 7.05 2rqbA2 LYS 925 HA -0.28 -0.01 0.12 -0.75 4.32 3.40 2rqbA2 LYS 925 HB2 -0.08 0.11 -0.06 -0.04 1.87 1.81 2rqbA2 LYS 925 HB3 -0.08 0.04 0.08 -0.04 1.79 1.79 2rqbA2 LYS 925 HG2 -0.06 0.08 -0.08 -0.04 1.46 1.36 2rqbA2 LYS 925 HG3 -0.10 -0.00 -0.08 -0.04 1.46 1.24 2rqbA2 LYS 925 HD2 -0.10 -0.29 -0.30 -0.04 1.69 0.96 2rqbA2 LYS 925 HD3 -0.07 0.16 -0.45 -0.04 1.68 1.28 2rqbA2 LYS 925 HE2 -0.04 0.06 -0.09 -0.04 2.99 2.88 2rqbA2 LYS 925 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.83 2rqbA2 MET 926 H -0.18 0.39 -0.54 -0.55 8.47 7.60 2rqbA2 MET 926 HA -0.10 0.20 0.99 -0.75 4.52 4.86 2rqbA2 MET 926 HB2 -0.28 -0.05 0.06 -0.04 2.15 1.84 2rqbA2 MET 926 HB3 -0.16 0.19 -0.01 -0.04 2.03 2.01 2rqbA2 MET 926 HG2 -0.19 0.15 0.09 -0.04 2.63 2.63 2rqbA2 MET 926 HG3 -0.68 -0.02 -0.28 -0.04 2.56 1.54 2rqbA2 MET 926 HE3 -0.28 -0.00 -0.03 -0.04 2.10 1.75 2rqbA2 HIS 927 H -0.12 0.47 0.18 -0.55 8.41 8.40 2rqbA2 HIS 927 HA 0.02 0.20 0.96 -0.75 4.63 5.07 2rqbA2 HIS 927 HB2 -0.08 -0.03 0.10 -0.04 3.26 3.21 2rqbA2 HIS 927 HB3 -0.08 0.02 -0.07 -0.04 3.20 3.03 2rqbA2 HIS 927 HD2 -0.03 0.06 0.09 -0.04 6.97 7.05 2rqbA2 HIS 927 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.60 2rqbA2 HIS 928 H 0.20 0.22 0.06 -0.55 8.41 8.35 2rqbA2 HIS 928 HA -0.20 0.07 0.86 -0.75 4.63 4.60 2rqbA2 HIS 928 HB2 -0.92 -0.02 0.17 -0.04 3.26 2.46 2rqbA2 HIS 928 HB3 -0.69 0.12 0.02 -0.04 3.20 2.60 2rqbA2 HIS 928 HD2 -0.12 0.00 -0.28 -0.04 6.97 6.53 2rqbA2 HIS 928 HE1 -0.28 0.11 -0.15 -0.04 7.75 7.38 2rqbA2 VAL 929 H -0.06 0.22 0.16 -0.55 8.24 8.01 2rqbA2 VAL 929 HA -0.09 0.24 0.76 -0.75 4.13 4.29 2rqbA2 VAL 929 HB 0.03 -0.00 -0.18 -0.04 2.12 1.92 2rqbA2 VAL 929 HG13 0.04 0.01 -0.31 -0.04 0.97 0.67 2rqbA2 VAL 929 HG23 0.13 0.00 -0.09 -0.04 0.95 0.94 2rqbA2 ASN 930 H -0.12 0.66 0.18 -0.55 8.53 8.71 2rqbA2 ASN 930 HA -0.17 0.09 0.86 -0.75 4.76 4.79 2rqbA2 ASN 930 HB2 -0.41 -0.01 0.06 -0.04 2.88 2.48 2rqbA2 ASN 930 HB3 -0.33 0.10 0.27 -0.04 2.79 2.79 2rqbA2 ASN 930 HD21 -0.55 -0.00 -0.07 -0.04 7.03 6.36 2rqbA2 ASN 930 HD22 -0.50 0.01 -0.06 -0.04 7.74 7.15 2rqbA2 MET 931 H 0.00 0.21 0.07 -0.55 8.47 8.20 2rqbA2 MET 931 HA 0.06 0.21 0.57 -0.75 4.52 4.60 2rqbA2 MET 931 HB2 0.25 0.01 0.14 -0.04 2.15 2.51 2rqbA2 MET 931 HB3 0.12 0.01 0.14 -0.04 2.03 2.26 2rqbA2 MET 931 HG2 0.12 0.03 -0.13 -0.04 2.63 2.61 2rqbA2 MET 931 HG3 0.18 -0.01 -0.04 -0.04 2.56 2.65 2rqbA2 MET 931 HE3 0.07 -0.01 -0.11 -0.04 2.10 2.01 2rqbA2 THR 932 H 0.02 0.40 -0.65 -0.55 8.28 7.50 2rqbA2 THR 932 HA 0.04 0.24 0.93 -0.75 4.39 4.86 2rqbA2 THR 932 HB 0.12 -0.06 0.06 -0.04 4.32 4.40 2rqbA2 THR 932 HG23 0.01 0.03 0.07 -0.04 1.22 1.30 2rqbA2 PRO 933 HA 0.13 0.17 0.56 -0.51 4.44 4.79 2rqbA2 PRO 933 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 2rqbA2 PRO 933 HB3 0.06 0.07 0.08 -0.04 2.02 2.20 2rqbA2 PRO 933 HG2 0.05 0.02 0.13 -0.04 2.03 2.19 2rqbA2 PRO 933 HG3 0.05 0.10 0.10 -0.04 2.03 2.24 2rqbA2 PRO 933 HD2 0.05 0.04 0.29 -0.04 3.68 4.02 2rqbA2 PRO 933 HD3 0.05 0.40 0.31 -0.04 3.65 4.37 2rqbA2 GLU 934 H 0.09 0.20 0.06 -0.55 8.60 8.40 2rqbA2 GLU 934 HA 0.07 0.12 0.39 -0.75 4.29 4.11 2rqbA2 GLU 934 HB2 0.07 0.06 0.06 -0.04 2.09 2.23 2rqbA2 GLU 934 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 2rqbA2 GLU 934 HG2 0.09 -0.15 0.07 -0.04 2.34 2.31 2rqbA2 GLU 934 HG3 0.12 0.11 -0.16 -0.04 2.34 2.38 2rqbA2 PHE 935 H 0.28 0.05 -0.64 -0.55 8.34 7.47 2rqbA2 PHE 935 HA 0.17 0.14 0.42 -0.75 4.62 4.59 2rqbA2 PHE 935 HB2 0.08 0.03 0.04 -0.04 3.15 3.26 2rqbA2 PHE 935 HB3 0.15 0.30 -0.01 -0.04 3.06 3.45 2rqbA2 PHE 935 HD2 0.16 0.17 -0.09 -0.04 7.28 7.49 2rqbA2 PHE 935 HE2 -0.32 -0.04 -0.13 -0.04 7.38 6.85 2rqbA2 PHE 935 HZ 0.41 -0.06 -0.18 -0.04 7.32 7.45 2rqbA2 LYS 936 H 0.19 0.49 -0.50 -0.55 8.42 8.06 2rqbA2 LYS 936 HA -0.07 0.02 0.42 -0.75 4.32 3.94 2rqbA2 LYS 936 HB2 0.07 -0.07 0.12 -0.04 1.87 1.96 2rqbA2 LYS 936 HB3 0.17 0.04 0.21 -0.04 1.79 2.16 2rqbA2 LYS 936 HG2 0.01 0.09 -0.01 -0.04 1.46 1.51 2rqbA2 LYS 936 HG3 -0.07 -0.05 -0.25 -0.04 1.46 1.05 2rqbA2 LYS 936 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2rqbA2 LYS 936 HD3 0.05 -0.05 0.03 -0.04 1.68 1.66 2rqbA2 LYS 936 HE2 0.08 -0.10 0.17 -0.04 2.99 3.10 2rqbA2 LYS 936 HE3 0.05 0.01 -0.09 -0.04 2.99 2.91 2rqbA2 GLU 937 H -0.02 0.36 -0.54 -0.55 8.60 7.86 2rqbA2 GLU 937 HA -0.16 0.22 0.86 -0.75 4.29 4.46 2rqbA2 GLU 937 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 2rqbA2 GLU 937 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 2rqbA2 GLU 937 HG2 -0.04 -0.05 -0.25 -0.04 2.34 1.95 2rqbA2 GLU 937 HG3 0.01 0.04 0.05 -0.04 2.34 2.39 2rqbA2 LEU 938 H -0.11 0.38 -0.35 -0.55 8.37 7.75 2rqbA2 LEU 938 HA 0.09 0.15 0.87 -0.75 4.35 4.72 2rqbA2 LEU 938 HB2 0.16 0.04 0.10 -0.04 1.64 1.90 2rqbA2 LEU 938 HB3 0.39 -0.09 0.13 -0.04 1.64 2.03 2rqbA2 LEU 938 HG 0.11 0.16 0.02 -0.04 1.64 1.88 2rqbA2 LEU 938 HD13 0.24 -0.00 -0.02 -0.04 0.93 1.10 2rqbA2 LEU 938 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 2rqbA2 TYR 939 H -0.26 0.23 -0.12 -0.55 8.29 7.59 2rqbA2 TYR 939 HA -0.38 0.16 0.82 -0.75 4.56 4.40 2rqbA2 TYR 939 HB2 0.20 -0.12 -0.14 -0.04 3.06 2.96 2rqbA2 TYR 939 HB3 -0.42 0.03 -0.15 -0.04 2.98 2.39 2rqbA2 TYR 939 HD2 -0.29 0.09 -0.49 -0.04 7.15 6.43 2rqbA2 TYR 939 HE2 0.10 -0.04 -0.15 -0.04 6.85 6.72 2rqbA2 ILE 940 H -0.03 0.72 0.26 -0.55 8.25 8.66 2rqbA2 ILE 940 HA -0.11 0.18 0.94 -0.75 4.18 4.45 2rqbA2 ILE 940 HB -0.08 0.02 -0.03 -0.04 1.89 1.77 2rqbA2 ILE 940 HG12 -0.15 0.09 -0.51 -0.04 1.49 0.88 2rqbA2 ILE 940 HG13 -0.18 0.03 -0.31 -0.04 1.21 0.70 2rqbA2 ILE 940 HG23 -0.06 0.00 0.00 -0.04 0.93 0.83 2rqbA2 ILE 940 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.63 2rqbA2 VAL 941 H 0.08 0.19 0.13 -0.55 8.24 8.09 2rqbA2 VAL 941 HA 0.12 0.27 0.84 -0.75 4.13 4.61 2rqbA2 VAL 941 HB 0.17 0.03 0.05 -0.04 2.12 2.32 2rqbA2 VAL 941 HG13 0.08 -0.00 -0.29 -0.04 0.97 0.72 2rqbA2 VAL 941 HG23 0.25 -0.03 -0.27 -0.04 0.95 0.85 2rqbA2 ARG 942 H 0.04 0.34 0.27 -0.55 8.46 8.56 2rqbA2 ARG 942 HA 0.01 0.21 1.01 -0.75 4.34 4.82 2rqbA2 ARG 942 HB2 -0.00 0.05 -0.02 -0.04 1.90 1.89 2rqbA2 ARG 942 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.68 2rqbA2 ARG 942 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 2rqbA2 ARG 942 HG3 -0.00 -0.07 0.08 -0.04 1.67 1.64 2rqbA2 ARG 942 HD2 -0.01 0.05 -0.05 -0.04 3.22 3.16 2rqbA2 ARG 942 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.10 2rqbA2 GLU 943 H 0.01 0.17 0.13 -0.55 8.60 8.36 2rqbA2 GLU 943 HA 0.02 0.08 0.45 -0.75 4.29 4.09 2rqbA2 GLU 943 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2rqbA2 GLU 943 HB3 0.01 -0.00 0.21 -0.04 1.99 2.16 2rqbA2 GLU 943 HG2 0.01 -0.03 -0.14 -0.04 2.34 2.14 2rqbA2 GLU 943 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 2rqbA2 ASN 944 H 0.02 0.30 0.31 -0.55 8.53 8.62 2rqbA2 ASN 944 HA 0.01 0.11 0.70 -0.75 4.76 4.82 2rqbA2 ASN 944 HB2 0.01 0.15 -0.10 -0.04 2.88 2.90 2rqbA2 ASN 944 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 2rqbA2 ASN 944 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2rqbA2 ASN 944 HD22 0.01 0.12 0.04 -0.04 7.74 7.87 2rqbA2 LYS 945 H 0.01 0.21 0.14 -0.55 8.42 8.24 2rqbA2 LYS 945 HA 0.02 0.16 0.70 -0.75 4.32 4.44 2rqbA2 LYS 945 HB2 0.02 0.11 0.10 -0.04 1.87 2.06 2rqbA2 LYS 945 HB3 0.02 -0.00 0.05 -0.04 1.79 1.81 2rqbA2 LYS 945 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 2rqbA2 LYS 945 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 2rqbA2 LYS 945 HD2 0.01 0.05 -0.11 -0.04 1.69 1.60 2rqbA2 LYS 945 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2rqbA2 LYS 945 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2rqbA2 LYS 945 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2rqbA2 ALA 946 H 0.01 -0.01 -0.17 -0.55 8.40 7.69 2rqbA2 ALA 946 HA 0.01 0.11 0.33 -0.75 4.34 4.04 2rqbA2 ALA 946 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2rqbA2 LEU 947 H 0.02 -0.02 -0.81 -0.55 8.37 7.01 2rqbA2 LEU 947 HA 0.02 0.19 0.82 -0.75 4.35 4.63 2rqbA2 LEU 947 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.52 2rqbA2 LEU 947 HB3 0.03 0.07 -0.12 -0.04 1.64 1.58 2rqbA2 LEU 947 HG 0.03 -0.00 -0.07 -0.04 1.64 1.56 2rqbA2 LEU 947 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 2rqbA2 LEU 947 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.62 2rqbA2 GLN 948 H 0.03 0.08 0.04 -0.55 8.47 8.07 2rqbA2 GLN 948 HA 0.03 0.06 0.56 -0.75 4.36 4.26 2rqbA2 GLN 948 HB2 0.04 0.10 -0.04 -0.04 2.15 2.20 2rqbA2 GLN 948 HB3 0.03 -0.14 -0.28 -0.04 2.02 1.60 2rqbA2 GLN 948 HG2 0.03 0.03 -0.18 -0.04 2.40 2.23 2rqbA2 GLN 948 HG3 0.02 -0.06 -0.04 -0.04 2.39 2.27 2rqbA2 GLN 948 HE21 0.02 -0.03 -0.09 -0.04 6.97 6.82 2rqbA2 GLN 948 HE22 0.02 -0.06 -0.09 -0.04 7.69 7.52 2rqbA2 LYS 949 H 0.03 0.13 0.22 -0.55 8.42 8.25 2rqbA2 LYS 949 HA 0.02 0.19 0.76 -0.75 4.32 4.54 2rqbA2 LYS 949 HB2 0.03 0.02 -0.09 -0.04 1.87 1.79 2rqbA2 LYS 949 HB3 0.02 -0.13 -0.00 -0.04 1.79 1.64 2rqbA2 LYS 949 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 2rqbA2 LYS 949 HG3 0.02 0.20 -0.64 -0.04 1.46 1.01 2rqbA2 LYS 949 HD2 0.02 0.03 -0.09 -0.04 1.69 1.61 2rqbA2 LYS 949 HD3 0.02 0.00 -0.09 -0.04 1.68 1.58 2rqbA2 LYS 949 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 2rqbA2 LYS 949 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2rqbA2 LYS 950 H 0.02 0.09 0.05 -0.55 8.42 8.03 2rqbA2 LYS 950 HA 0.02 0.21 0.83 -0.75 4.32 4.63 2rqbA2 LYS 950 HB2 0.01 -0.05 0.18 -0.04 1.87 1.97 2rqbA2 LYS 950 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2rqbA2 LYS 950 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2rqbA2 LYS 950 HG3 0.01 0.07 -0.10 -0.04 1.46 1.41 2rqbA2 LYS 950 HD2 0.02 -0.07 -0.18 -0.04 1.69 1.42 2rqbA2 LYS 950 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2rqbA2 LYS 950 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2rqbA2 LYS 950 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 2rqbA2 CYS 951 H 0.01 0.07 0.11 -0.55 8.50 8.15 2rqbA2 CYS 951 HA 0.01 0.05 0.39 -0.75 4.58 4.27 2rqbA2 CYS 951 HB2 0.01 -0.01 0.20 -0.04 2.97 3.13 2rqbA2 CYS 951 HB3 0.01 0.04 0.07 -0.04 2.97 3.05 2rqbA2 ALA 952 H 0.00 0.35 0.41 -0.55 8.40 8.62 2rqbA2 ALA 952 HA 0.03 0.03 0.36 -0.75 4.34 4.00 2rqbA2 ALA 952 HB3 0.05 0.04 -0.18 -0.04 1.41 1.28 2rqbA2 ASP 953 H 0.04 0.06 0.18 -0.55 8.40 8.13 2rqbA2 ASP 953 HA -0.09 0.25 1.00 -0.75 4.63 5.03 2rqbA2 ASP 953 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.65 2rqbA2 ASP 953 HB3 -0.19 0.01 0.03 -0.04 2.70 2.51 2rqbA2 TYR 954 H 0.13 -0.01 0.09 -0.55 8.29 7.95 2rqbA2 TYR 954 HA 0.01 0.28 1.03 -0.75 4.56 5.13 2rqbA2 TYR 954 HB2 -0.00 -0.05 0.20 -0.04 3.06 3.17 2rqbA2 TYR 954 HB3 -0.00 0.02 0.08 -0.04 2.98 3.03 2rqbA2 TYR 954 HD2 0.03 0.04 -0.02 -0.04 7.15 7.16 2rqbA2 TYR 954 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.88 2rqbA2 GLN 955 H 0.04 0.19 0.07 -0.55 8.47 8.23 2rqbA2 GLN 955 HA 0.05 0.14 0.49 -0.75 4.36 4.28 2rqbA2 GLN 955 HB2 0.02 0.04 0.06 -0.04 2.15 2.22 2rqbA2 GLN 955 HB3 0.03 -0.12 0.09 -0.04 2.02 1.98 2rqbA2 GLN 955 HG2 0.03 -0.06 -0.08 -0.04 2.40 2.25 2rqbA2 GLN 955 HG3 0.04 0.01 -0.44 -0.04 2.39 1.96 2rqbA2 GLN 955 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2rqbA2 GLN 955 HE22 0.03 -0.07 0.04 -0.04 7.69 7.65 2rqbA2 ILE 956 H 0.05 0.19 0.32 -0.55 8.25 8.25 2rqbA2 ILE 956 HA 0.06 0.31 1.07 -0.75 4.18 4.86 2rqbA2 ILE 956 HB 0.04 -0.09 0.06 -0.04 1.89 1.85 2rqbA2 ILE 956 HG12 0.06 0.02 0.16 -0.04 1.49 1.68 2rqbA2 ILE 956 HG13 0.04 0.08 -0.01 -0.04 1.21 1.28 2rqbA2 ILE 956 HG23 0.03 -0.10 -0.09 -0.04 0.93 0.73 2rqbA2 ILE 956 HD13 0.06 -0.01 -0.27 -0.04 0.88 0.62 2rqbA2 ASN 957 H 0.05 0.36 0.27 -0.55 8.53 8.66 2rqbA2 ASN 957 HA 0.04 0.21 0.84 -0.75 4.76 5.10 2rqbA2 ASN 957 HB2 0.07 0.01 0.06 -0.04 2.88 2.97 2rqbA2 ASN 957 HB3 0.07 -0.02 -0.08 -0.04 2.79 2.72 2rqbA2 ASN 957 HD21 0.06 0.01 -0.07 -0.04 7.03 6.99 2rqbA2 ASN 957 HD22 0.07 -0.02 -0.06 -0.04 7.74 7.69 2rqbA2 GLY 958 H 0.04 0.10 0.16 -0.55 8.43 8.18 2rqbA2 GLY 958 HA2 0.03 0.13 0.40 -0.51 4.01 4.07 2rqbA2 GLY 958 HA3 0.04 0.18 0.69 -0.51 4.01 4.41 2rqbA2 GLU 959 H 0.04 0.34 0.26 -0.55 8.60 8.70 2rqbA2 GLU 959 HA 0.05 0.13 1.16 -0.75 4.29 4.87 2rqbA2 GLU 959 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 2rqbA2 GLU 959 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 2rqbA2 GLU 959 HG2 0.06 0.13 0.14 -0.04 2.34 2.63 2rqbA2 GLU 959 HG3 0.05 0.04 0.17 -0.04 2.34 2.56 2rqbA2 ILE 960 H 0.07 0.17 -0.09 -0.55 8.25 7.86 2rqbA2 ILE 960 HA 0.10 0.27 0.59 -0.75 4.18 4.38 2rqbA2 ILE 960 HB 0.09 0.06 -0.20 -0.04 1.89 1.80 2rqbA2 ILE 960 HG12 0.07 -0.10 -0.46 -0.04 1.49 0.97 2rqbA2 ILE 960 HG13 0.22 -0.22 -0.20 -0.04 1.21 0.97 2rqbA2 ILE 960 HG23 -0.39 -0.00 -0.29 -0.04 0.93 0.21 2rqbA2 ILE 960 HD13 0.33 0.04 -0.38 -0.04 0.88 0.83 2rqbA2 ILE 961 H 0.01 0.76 0.33 -0.55 8.25 8.81 2rqbA2 ILE 961 HA -0.24 0.13 0.78 -0.75 4.18 4.10 2rqbA2 ILE 961 HB -0.20 -0.18 -0.41 -0.04 1.89 1.06 2rqbA2 ILE 961 HG12 -0.04 0.13 0.04 -0.04 1.49 1.59 2rqbA2 ILE 961 HG13 -0.13 0.07 0.00 -0.04 1.21 1.11 2rqbA2 ILE 961 HG23 -0.04 -0.01 -0.52 -0.04 0.93 0.32 2rqbA2 ILE 961 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.66 2rqbA2 CYS 962 H -1.02 0.41 0.25 -0.55 8.50 7.59 2rqbA2 CYS 962 HA -2.05 0.30 0.50 -0.75 4.58 2.57 2rqbA2 CYS 962 HB2 -0.77 0.09 0.26 -0.04 2.97 2.51 2rqbA2 CYS 962 HB3 -1.79 0.13 0.24 -0.04 2.97 1.51 2rqbA2 LYS 963 H -0.33 0.15 0.20 -0.55 8.42 7.89 2rqbA2 LYS 963 HA -0.17 0.18 0.37 -0.75 4.32 3.94 2rqbA2 LYS 963 HB2 -0.06 -0.09 0.11 -0.04 1.87 1.78 2rqbA2 LYS 963 HB3 -0.07 0.07 0.04 -0.04 1.79 1.79 2rqbA2 LYS 963 HG2 -0.03 -0.08 0.17 -0.04 1.46 1.48 2rqbA2 LYS 963 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 2rqbA2 LYS 963 HD2 -0.20 -0.11 -0.21 -0.04 1.69 1.12 2rqbA2 LYS 963 HD3 -0.04 0.17 -0.07 -0.04 1.68 1.70 2rqbA2 LYS 963 HE2 -0.09 0.07 -0.20 -0.04 2.99 2.73 2rqbA2 LYS 963 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2rqbA2 CYS 964 H -0.14 -0.02 -0.04 -0.55 8.50 7.75 2rqbA2 CYS 964 HA -0.07 0.12 0.32 -0.75 4.58 4.20 2rqbA2 CYS 964 HB2 -0.09 -0.11 -0.07 -0.04 2.97 2.65 2rqbA2 CYS 964 HB3 -0.05 0.10 -0.01 -0.04 2.97 2.97 2rqbA2 GLY 965 H -0.25 -0.27 -0.59 -0.55 8.43 6.78 2rqbA2 GLY 965 HA2 -0.17 0.18 0.05 -0.51 4.01 3.55 2rqbA2 GLY 965 HA3 -0.11 0.23 0.79 -0.51 4.01 4.42 2rqbA2 GLN 966 H -0.32 -0.14 0.05 -0.55 8.47 7.51 2rqbA2 GLN 966 HA -0.09 0.27 0.85 -0.75 4.36 4.63 2rqbA2 GLN 966 HB2 -0.09 0.05 0.03 -0.04 2.15 2.10 2rqbA2 GLN 966 HB3 -0.21 -0.16 0.17 -0.04 2.02 1.79 2rqbA2 GLN 966 HG2 0.01 -0.12 0.07 -0.04 2.40 2.31 2rqbA2 GLN 966 HG3 0.02 0.10 -0.43 -0.04 2.39 2.04 2rqbA2 GLN 966 HE21 0.03 0.04 0.09 -0.04 6.97 7.10 2rqbA2 GLN 966 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 2rqbA2 ALA 967 H -0.03 0.22 0.15 -0.55 8.40 8.19 2rqbA2 ALA 967 HA 0.02 0.18 0.46 -0.75 4.34 4.24 2rqbA2 ALA 967 HB3 0.04 0.02 0.14 -0.04 1.41 1.58 2rqbA2 TRP 968 H 0.19 0.44 0.49 -0.55 7.97 8.54 2rqbA2 TRP 968 HA 0.09 0.06 0.49 -0.75 4.62 4.52 2rqbA2 TRP 968 HB2 0.24 -0.01 -0.13 -0.04 3.23 3.30 2rqbA2 TRP 968 HB3 0.66 -0.06 -0.09 -0.04 3.23 3.70 2rqbA2 TRP 968 HD1 -0.54 0.10 -0.06 -0.04 7.22 6.68 2rqbA2 TRP 968 HE1 -0.42 -0.14 0.08 -0.04 10.20 9.68 2rqbA2 TRP 968 HE3 0.31 -0.03 -0.22 -0.04 7.59 7.61 2rqbA2 TRP 968 HZ2 0.04 -0.09 0.06 -0.04 7.44 7.41 2rqbA2 TRP 968 HZ3 -0.30 -0.04 -0.78 -0.04 7.13 5.96 2rqbA2 TRP 968 HH2 0.08 0.07 0.05 -0.04 7.19 7.34 2rqbA2 GLY 969 H 0.27 0.33 -0.03 -0.55 8.43 8.46 2rqbA2 GLY 969 HA2 0.18 0.04 0.28 -0.51 4.01 3.99 2rqbA2 GLY 969 HA3 0.23 0.28 0.71 -0.51 4.01 4.73 2rqbA2 THR 970 H 0.10 0.79 0.33 -0.55 8.28 8.95 2rqbA2 THR 970 HA 0.06 -0.04 0.84 -0.75 4.39 4.49 2rqbA2 THR 970 HB 0.02 0.01 0.00 -0.04 4.32 4.32 2rqbA2 THR 970 HG23 0.04 0.05 0.03 -0.04 1.22 1.30 2rqbA2 MET 971 H 0.03 0.30 0.07 -0.55 8.47 8.31 2rqbA2 MET 971 HA 0.00 0.12 0.83 -0.75 4.52 4.72 2rqbA2 MET 971 HB2 -0.04 0.03 -0.10 -0.04 2.15 1.99 2rqbA2 MET 971 HB3 0.04 -0.13 0.07 -0.04 2.03 1.97 2rqbA2 MET 971 HG2 0.10 0.03 -0.11 -0.04 2.63 2.61 2rqbA2 MET 971 HG3 0.06 -0.05 -0.16 -0.04 2.56 2.37 2rqbA2 MET 971 HE3 -0.00 0.00 -0.14 -0.04 2.10 1.92 2rqbA2 MET 972 H 0.01 0.36 0.19 -0.55 8.47 8.49 2rqbA2 MET 972 HA 0.05 0.11 0.57 -0.75 4.52 4.50 2rqbA2 MET 972 HB2 -0.03 0.20 0.17 -0.04 2.15 2.44 2rqbA2 MET 972 HB3 0.04 -0.02 -0.09 -0.04 2.03 1.92 2rqbA2 MET 972 HG2 -0.06 0.05 -0.05 -0.04 2.63 2.53 2rqbA2 MET 972 HG3 -0.04 -0.07 -0.12 -0.04 2.56 2.28 2rqbA2 MET 972 HE3 -0.63 -0.01 -0.07 -0.04 2.10 1.34 2rqbA2 VAL 973 H 0.13 0.52 0.22 -0.55 8.24 8.55 2rqbA2 VAL 973 HA 0.10 0.30 0.90 -0.75 4.13 4.68 2rqbA2 VAL 973 HB 0.07 -0.06 0.05 -0.04 2.12 2.14 2rqbA2 VAL 973 HG13 0.07 -0.10 -0.08 -0.04 0.97 0.82 2rqbA2 VAL 973 HG23 0.07 -0.00 -0.24 -0.04 0.95 0.73 2rqbA2 HIS 974 H 0.15 0.21 0.07 -0.55 8.41 8.31 2rqbA2 HIS 974 HA -0.02 0.25 0.99 -0.75 4.63 5.09 2rqbA2 HIS 974 HB2 0.08 0.10 -0.09 -0.04 3.26 3.30 2rqbA2 HIS 974 HB3 -0.08 -0.03 0.01 -0.04 3.20 3.06 2rqbA2 HIS 974 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.89 2rqbA2 HIS 974 HE1 -2.13 -0.01 -0.07 -0.04 7.75 5.49 2rqbA2 LYS 975 H -0.16 0.28 0.12 -0.55 8.42 8.11 2rqbA2 LYS 975 HA -0.07 0.08 0.35 -0.75 4.32 3.93 2rqbA2 LYS 975 HB2 0.25 0.12 0.10 -0.04 1.87 2.29 2rqbA2 LYS 975 HB3 0.04 0.04 0.20 -0.04 1.79 2.04 2rqbA2 LYS 975 HG2 -0.44 0.03 0.03 -0.04 1.46 1.04 2rqbA2 LYS 975 HG3 -1.49 -0.04 -0.31 -0.04 1.46 -0.43 2rqbA2 LYS 975 HD2 -0.11 -0.03 0.00 -0.04 1.69 1.52 2rqbA2 LYS 975 HD3 -0.09 0.04 0.05 -0.04 1.68 1.64 2rqbA2 LYS 975 HE2 -0.37 -0.04 -0.02 -0.04 2.99 2.52 2rqbA2 LYS 975 HE3 -0.14 0.03 0.00 -0.04 2.99 2.84 2rqbA2 GLY 976 H 0.05 -0.05 -0.47 -0.55 8.43 7.42 2rqbA2 GLY 976 HA2 0.05 0.03 0.20 -0.51 4.01 3.78 2rqbA2 GLY 976 HA3 0.05 0.21 0.73 -0.51 4.01 4.50 2rqbA2 LEU 977 H 0.16 0.03 -0.32 -0.55 8.37 7.70 2rqbA2 LEU 977 HA 0.08 0.18 0.52 -0.75 4.35 4.37 2rqbA2 LEU 977 HB2 0.37 0.26 0.11 -0.04 1.64 2.34 2rqbA2 LEU 977 HB3 0.11 -0.17 0.05 -0.04 1.64 1.59 2rqbA2 LEU 977 HG -0.05 0.00 -0.10 -0.04 1.64 1.46 2rqbA2 LEU 977 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 2rqbA2 LEU 977 HD23 -0.18 -0.00 -0.04 -0.04 0.89 0.62 2rqbA2 ASP 978 H 0.04 0.19 0.06 -0.55 8.40 8.13 2rqbA2 ASP 978 HA 0.07 0.28 0.98 -0.75 4.63 5.20 2rqbA2 ASP 978 HB2 0.08 -0.03 0.15 -0.04 2.71 2.87 2rqbA2 ASP 978 HB3 0.11 0.02 -0.02 -0.04 2.70 2.77 2rqbA2 LEU 979 H 0.05 0.78 0.04 -0.55 8.37 8.69 2rqbA2 LEU 979 HA 0.03 0.25 0.85 -0.75 4.35 4.72 2rqbA2 LEU 979 HB2 0.03 -0.03 -0.02 -0.04 1.64 1.58 2rqbA2 LEU 979 HB3 0.04 -0.02 -0.11 -0.04 1.64 1.51 2rqbA2 LEU 979 HG -0.06 -0.02 -0.64 -0.04 1.64 0.87 2rqbA2 LEU 979 HD13 0.07 -0.00 -0.39 -0.04 0.93 0.57 2rqbA2 LEU 979 HD23 -0.32 -0.00 -0.16 -0.04 0.89 0.37 2rqbA2 PRO 980 HA 0.01 0.07 0.70 -0.51 4.44 4.71 2rqbA2 PRO 980 HB2 0.11 -0.02 -0.04 -0.04 2.28 2.30 2rqbA2 PRO 980 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 2rqbA2 PRO 980 HG2 0.02 0.09 0.24 -0.04 2.03 2.34 2rqbA2 PRO 980 HG3 0.24 0.05 0.03 -0.04 2.03 2.32 2rqbA2 PRO 980 HD2 0.02 0.08 0.09 -0.04 3.68 3.84 2rqbA2 PRO 980 HD3 0.08 0.23 -0.18 -0.04 3.65 3.75 2rqbA2 CYS 981 H 0.01 0.67 0.47 -0.55 8.50 9.11 2rqbA2 CYS 981 HA -0.06 0.23 0.96 -0.75 4.58 4.96 2rqbA2 CYS 981 HB2 -0.03 -0.01 0.25 -0.04 2.97 3.14 2rqbA2 CYS 981 HB3 0.01 0.02 0.11 -0.04 2.97 3.07 2rqbA2 LEU 982 H -0.05 0.20 0.16 -0.55 8.37 8.13 2rqbA2 LEU 982 HA 0.28 0.14 0.54 -0.75 4.35 4.56 2rqbA2 LEU 982 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 2rqbA2 LEU 982 HB3 -0.18 0.04 0.03 -0.04 1.64 1.49 2rqbA2 LEU 982 HG 0.37 -0.02 -0.19 -0.04 1.64 1.75 2rqbA2 LEU 982 HD13 -0.06 0.01 -0.38 -0.04 0.93 0.45 2rqbA2 LEU 982 HD23 -0.71 -0.00 -0.11 -0.04 0.89 0.03 2rqbA2 LYS 983 H 0.39 0.74 0.37 -0.55 8.42 9.37 2rqbA2 LYS 983 HA 0.09 0.12 1.03 -0.75 4.32 4.80 2rqbA2 LYS 983 HB2 0.12 0.05 0.11 -0.04 1.87 2.11 2rqbA2 LYS 983 HB3 0.02 -0.02 0.13 -0.04 1.79 1.87 2rqbA2 LYS 983 HG2 0.15 0.09 -0.23 -0.04 1.46 1.43 2rqbA2 LYS 983 HG3 0.19 0.01 -0.08 -0.04 1.46 1.55 2rqbA2 LYS 983 HD2 0.11 0.03 -0.08 -0.04 1.69 1.70 2rqbA2 LYS 983 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 2rqbA2 LYS 983 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 2rqbA2 LYS 983 HE3 0.08 -0.02 -0.10 -0.04 2.99 2.91 2rqbA2 ILE 984 H -1.08 0.19 0.10 -0.55 8.25 6.91 2rqbA2 ILE 984 HA -0.71 0.04 0.29 -0.75 4.18 3.04 2rqbA2 ILE 984 HB -1.21 -0.05 -0.38 -0.04 1.89 0.21 2rqbA2 ILE 984 HG12 -1.34 0.04 -0.18 -0.04 1.49 -0.03 2rqbA2 ILE 984 HG13 -4.24 -0.01 -0.16 -0.04 1.21 -3.24 2rqbA2 ILE 984 HG23 -0.31 0.05 -0.76 -0.04 0.93 -0.13 2rqbA2 ILE 984 HD13 -0.62 0.02 -0.31 -0.04 0.88 -0.07 2rqbA2 ARG 985 H -0.20 0.01 -0.42 -0.55 8.46 7.30 2rqbA2 ARG 985 HA -0.09 0.23 0.59 -0.75 4.34 4.32 2rqbA2 ARG 985 HB2 -0.03 0.02 0.12 -0.04 1.90 1.96 2rqbA2 ARG 985 HB3 -0.07 -0.04 0.16 -0.04 1.80 1.80 2rqbA2 ARG 985 HG2 -0.06 -0.03 0.07 -0.04 1.67 1.61 2rqbA2 ARG 985 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.56 2rqbA2 ARG 985 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2rqbA2 ARG 985 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2rqbA2 ASN 986 H 0.05 0.49 -0.30 -0.55 8.53 8.23 2rqbA2 ASN 986 HA 0.03 0.18 0.99 -0.75 4.76 5.20 2rqbA2 ASN 986 HB2 0.27 0.06 0.18 -0.04 2.88 3.35 2rqbA2 ASN 986 HB3 0.13 -0.17 0.07 -0.04 2.79 2.78 2rqbA2 ASN 986 HD21 0.04 -0.07 -0.08 -0.04 7.03 6.89 2rqbA2 ASN 986 HD22 0.04 0.02 -0.03 -0.04 7.74 7.72 2rqbA2 PHE 987 H 0.09 0.09 -0.11 -0.55 8.34 7.85 2rqbA2 PHE 987 HA 0.02 0.13 1.11 -0.75 4.62 5.13 2rqbA2 PHE 987 HB2 -0.36 -0.09 0.04 -0.04 3.15 2.70 2rqbA2 PHE 987 HB3 -0.22 -0.07 0.18 -0.04 3.06 2.91 2rqbA2 PHE 987 HD2 -0.06 0.12 -0.01 -0.04 7.28 7.29 2rqbA2 PHE 987 HE2 -0.30 -0.02 -0.02 -0.04 7.38 7.00 2rqbA2 PHE 987 HZ -1.25 -0.02 -0.09 -0.04 7.32 5.92 2rqbA2 VAL 988 H 0.19 0.14 0.30 -0.55 8.24 8.32 2rqbA2 VAL 988 HA 0.04 0.18 0.86 -0.75 4.13 4.45 2rqbA2 VAL 988 HB 0.08 -0.10 -0.20 -0.04 2.12 1.85 2rqbA2 VAL 988 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 2rqbA2 VAL 988 HG23 0.03 0.09 -0.59 -0.04 0.95 0.44 2rqbA2 VAL 989 H 0.09 0.75 0.36 -0.55 8.24 8.89 2rqbA2 VAL 989 HA 0.12 0.45 1.17 -0.75 4.13 5.11 2rqbA2 VAL 989 HB 0.23 -0.02 0.10 -0.04 2.12 2.40 2rqbA2 VAL 989 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.74 2rqbA2 VAL 989 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.72 2rqbA2 VAL 990 H 0.03 0.39 0.27 -0.55 8.24 8.37 2rqbA2 VAL 990 HA 0.07 0.12 1.18 -0.75 4.13 4.74 2rqbA2 VAL 990 HB 0.05 -0.06 0.07 -0.04 2.12 2.15 2rqbA2 VAL 990 HG13 0.07 0.06 -0.12 -0.04 0.97 0.93 2rqbA2 VAL 990 HG23 0.07 -0.02 -0.07 -0.04 0.95 0.89 2rqbA2 PHE 991 H 0.28 0.26 0.19 -0.55 8.34 8.52 2rqbA2 PHE 991 HA 0.07 0.05 0.64 -0.75 4.62 4.62 2rqbA2 PHE 991 HB2 0.06 0.11 0.16 -0.04 3.15 3.44 2rqbA2 PHE 991 HB3 0.06 -0.14 -0.00 -0.04 3.06 2.94 2rqbA2 PHE 991 HD2 0.08 -0.02 -0.03 -0.04 7.28 7.27 2rqbA2 PHE 991 HE2 0.15 0.05 -0.03 -0.04 7.38 7.50 2rqbA2 PHE 991 HZ 0.17 0.01 -0.05 -0.04 7.32 7.41 2rqbA2 LYS 992 H 0.15 0.24 0.23 -0.55 8.42 8.48 2rqbA2 LYS 992 HA 0.08 0.15 0.61 -0.75 4.32 4.41 2rqbA2 LYS 992 HB2 0.04 0.18 0.18 -0.04 1.87 2.23 2rqbA2 LYS 992 HB3 0.06 -0.15 0.21 -0.04 1.79 1.87 2rqbA2 LYS 992 HG2 0.04 0.01 -0.08 -0.04 1.46 1.39 2rqbA2 LYS 992 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 2rqbA2 LYS 992 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.59 2rqbA2 LYS 992 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2rqbA2 LYS 992 HE2 0.01 0.03 0.03 -0.04 2.99 3.03 2rqbA2 LYS 992 HE3 0.02 -0.02 0.10 -0.04 2.99 3.04 2rqbA2 ASN 993 H 0.15 -0.03 0.08 -0.55 8.53 8.18 2rqbA2 ASN 993 HA 0.06 0.03 0.32 -0.75 4.76 4.42 2rqbA2 ASN 993 HB2 0.12 -0.10 0.11 -0.04 2.88 2.97 2rqbA2 ASN 993 HB3 0.05 0.08 -0.07 -0.04 2.79 2.80 2rqbA2 ASN 993 HD21 0.09 0.14 0.13 -0.04 7.03 7.35 2rqbA2 ASN 993 HD22 0.07 -0.03 0.00 -0.04 7.74 7.73 2rqbA2 ASN 994 H 0.10 0.03 -0.37 -0.55 8.53 7.74 2rqbA2 ASN 994 HA 0.03 0.24 0.95 -0.75 4.76 5.23 2rqbA2 ASN 994 HB2 -0.01 -0.06 -0.14 -0.04 2.88 2.64 2rqbA2 ASN 994 HB3 0.00 -0.05 -0.16 -0.04 2.79 2.54 2rqbA2 ASN 994 HD21 -0.01 -0.07 -0.21 -0.04 7.03 6.70 2rqbA2 ASN 994 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.65 2rqbA2 SER 995 H 0.04 0.14 0.07 -0.55 8.46 8.16 2rqbA2 SER 995 HA 0.06 0.15 0.46 -0.75 4.49 4.41 2rqbA2 SER 995 HB2 0.03 -0.03 0.22 -0.04 3.95 4.13 2rqbA2 SER 995 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 2rqbA2 THR 996 H 0.12 0.54 0.48 -0.55 8.28 8.86 2rqbA2 THR 996 HA 0.06 0.09 0.60 -0.75 4.39 4.40 2rqbA2 THR 996 HB 0.13 -0.06 -0.09 -0.04 4.32 4.26 2rqbA2 THR 996 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 2rqbA2 LYS 997 H 0.08 0.23 0.13 -0.55 8.42 8.30 2rqbA2 LYS 997 HA 0.11 0.13 1.05 -0.75 4.32 4.86 2rqbA2 LYS 997 HB2 0.06 0.04 -0.03 -0.04 1.87 1.90 2rqbA2 LYS 997 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 2rqbA2 LYS 997 HG2 0.03 -0.04 -0.23 -0.04 1.46 1.17 2rqbA2 LYS 997 HG3 0.04 0.04 -0.24 -0.04 1.46 1.27 2rqbA2 LYS 997 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2rqbA2 LYS 997 HD3 0.03 0.04 -0.10 -0.04 1.68 1.60 2rqbA2 LYS 997 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.89 2rqbA2 LYS 997 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.90 2rqbA2 LYS 998 H 0.14 0.70 0.40 -0.55 8.42 9.10 2rqbA2 LYS 998 HA -0.03 0.15 0.97 -0.75 4.32 4.66 2rqbA2 LYS 998 HB2 0.39 0.01 0.10 -0.04 1.87 2.33 2rqbA2 LYS 998 HB3 -0.12 -0.04 -0.05 -0.04 1.79 1.54 2rqbA2 LYS 998 HG2 0.24 -0.01 -0.04 -0.04 1.46 1.61 2rqbA2 LYS 998 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 2rqbA2 LYS 998 HD2 0.09 0.09 -0.74 -0.04 1.69 1.08 2rqbA2 LYS 998 HD3 0.23 -0.04 -0.21 -0.04 1.68 1.61 2rqbA2 LYS 998 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 2rqbA2 LYS 998 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2rqbA2 GLN 999 H -0.20 0.22 0.16 -0.55 8.47 8.09 2rqbA2 GLN 999 HA -0.04 0.08 1.13 -0.75 4.36 4.77 2rqbA2 GLN 999 HB2 -0.05 -0.01 -0.03 -0.04 2.15 2.02 2rqbA2 GLN 999 HB3 -0.09 -0.02 0.14 -0.04 2.02 2.02 2rqbA2 GLN 999 HG2 -0.04 0.12 -0.01 -0.04 2.40 2.43 2rqbA2 GLN 999 HG3 -0.02 0.03 0.14 -0.04 2.39 2.50 2rqbA2 GLN 999 HE21 -0.00 0.10 -0.12 -0.04 6.97 6.90 2rqbA2 GLN 999 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.59 2rqbA2 TYR 1000 H 0.08 0.13 0.07 -0.55 8.29 8.02 2rqbA2 TYR 1000 HA -0.08 0.20 0.80 -0.75 4.56 4.73 2rqbA2 TYR 1000 HB2 -0.23 0.02 -0.10 -0.04 3.06 2.72 2rqbA2 TYR 1000 HB3 -0.18 -0.15 0.08 -0.04 2.98 2.70 2rqbA2 TYR 1000 HD2 -0.06 -0.01 -0.11 -0.04 7.15 6.93 2rqbA2 TYR 1000 HE2 0.06 0.05 -0.11 -0.04 6.85 6.80 2rqbA2 LYS 1001 H 0.01 -0.03 0.13 -0.55 8.42 7.97 2rqbA2 LYS 1001 HA -0.13 0.28 0.65 -0.75 4.32 4.37 2rqbA2 LYS 1001 HB2 -0.07 0.02 0.04 -0.04 1.87 1.82 2rqbA2 LYS 1001 HB3 -0.05 0.10 -0.14 -0.04 1.79 1.66 2rqbA2 LYS 1001 HG2 -0.03 -0.06 0.11 -0.04 1.46 1.43 2rqbA2 LYS 1001 HG3 -0.07 -0.01 -0.10 -0.04 1.46 1.23 2rqbA2 LYS 1001 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.62 2rqbA2 LYS 1001 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 2rqbA2 LYS 1001 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2rqbA2 LYS 1001 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2rqbA2 LYS 1002 H -0.11 0.09 0.19 -0.55 8.42 8.03 2rqbA2 LYS 1002 HA -0.35 0.21 1.01 -0.75 4.32 4.44 2rqbA2 LYS 1002 HB2 -0.08 0.04 0.08 -0.04 1.87 1.87 2rqbA2 LYS 1002 HB3 -0.09 -0.06 0.09 -0.04 1.79 1.69 2rqbA2 LYS 1002 HG2 -0.08 -0.01 -0.22 -0.04 1.46 1.11 2rqbA2 LYS 1002 HG3 -0.04 0.08 -0.00 -0.04 1.46 1.45 2rqbA2 LYS 1002 HD2 -0.06 -0.09 0.16 -0.04 1.69 1.66 2rqbA2 LYS 1002 HD3 -0.13 0.14 0.08 -0.04 1.68 1.73 2rqbA2 LYS 1002 HE2 0.01 0.03 0.05 -0.04 2.99 3.04 2rqbA2 LYS 1002 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 2rqbA2 TRP 1003 H -0.28 0.23 0.18 -0.55 7.97 7.56 2rqbA2 TRP 1003 HA -0.39 0.10 0.41 -0.75 4.62 3.99 2rqbA2 TRP 1003 HB2 -0.90 0.04 0.06 -0.04 3.23 2.39 2rqbA2 TRP 1003 HB3 -0.68 0.10 0.03 -0.04 3.23 2.63 2rqbA2 TRP 1003 HD1 -0.40 0.01 0.14 -0.04 7.22 6.93 2rqbA2 TRP 1003 HE1 -0.20 0.41 0.15 -0.04 10.20 10.52 2rqbA2 TRP 1003 HE3 -0.49 0.03 -0.06 -0.04 7.59 7.03 2rqbA2 TRP 1003 HZ2 -0.41 -0.08 -0.54 -0.04 7.44 6.37 2rqbA2 TRP 1003 HZ3 -2.26 0.02 -0.15 -0.04 7.13 4.70 2rqbA2 TRP 1003 HH2 -1.10 0.01 -0.18 -0.04 7.19 5.88 2rqbA2 VAL 1004 H -0.07 0.02 -0.12 -0.55 8.24 7.53 2rqbA2 VAL 1004 HA -0.04 0.15 0.27 -0.75 4.13 3.76 2rqbA2 VAL 1004 HB -0.01 0.05 0.07 -0.04 2.12 2.19 2rqbA2 VAL 1004 HG13 -0.04 -0.04 -0.04 -0.04 0.97 0.81 2rqbA2 VAL 1004 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2rqbA2 GLU 1005 H -0.11 0.06 -0.83 -0.55 8.60 7.17 2rqbA2 GLU 1005 HA -0.00 0.06 0.33 -0.75 4.29 3.92 2rqbA2 GLU 1005 HB2 -0.09 0.09 0.08 -0.04 2.09 2.14 2rqbA2 GLU 1005 HB3 0.22 0.00 0.03 -0.04 1.99 2.21 2rqbA2 GLU 1005 HG2 -0.04 -0.12 -0.01 -0.04 2.34 2.14 2rqbA2 GLU 1005 HG3 0.02 -0.39 0.16 -0.04 2.34 2.09 2rqbA2 LEU 1006 H -0.26 0.29 -0.15 -0.55 8.37 7.71 2rqbA2 LEU 1006 HA -0.43 -0.03 0.36 -0.75 4.35 3.49 2rqbA2 LEU 1006 HB2 -0.20 -0.06 0.19 -0.04 1.64 1.53 2rqbA2 LEU 1006 HB3 -0.09 0.11 0.11 -0.04 1.64 1.74 2rqbA2 LEU 1006 HG 0.19 -0.07 -0.04 -0.04 1.64 1.67 2rqbA2 LEU 1006 HD13 -0.32 -0.02 -0.03 -0.04 0.93 0.51 2rqbA2 LEU 1006 HD23 0.41 -0.02 -0.06 -0.04 0.89 1.17 2rqbA2 PRO 1007 HA 0.05 0.16 0.44 -0.51 4.44 4.58 2rqbA2 PRO 1007 HB2 0.09 -0.06 0.06 -0.04 2.28 2.33 2rqbA2 PRO 1007 HB3 0.08 0.04 0.12 -0.04 2.02 2.21 2rqbA2 PRO 1007 HG2 0.22 -0.03 0.00 -0.04 2.03 2.18 2rqbA2 PRO 1007 HG3 0.19 0.02 0.07 -0.04 2.03 2.27 2rqbA2 PRO 1007 HD2 0.04 -0.03 0.15 -0.04 3.68 3.81 2rqbA2 PRO 1007 HD3 -0.09 0.21 0.19 -0.04 3.65 3.92 2rqbA2 ILE 1008 H 0.13 -0.01 -0.64 -0.55 8.25 7.18 2rqbA2 ILE 1008 HA 0.13 0.06 0.69 -0.75 4.18 4.30 2rqbA2 ILE 1008 HB 0.22 -0.06 -0.07 -0.04 1.89 1.95 2rqbA2 ILE 1008 HG12 0.20 -0.03 -0.11 -0.04 1.49 1.51 2rqbA2 ILE 1008 HG13 0.14 -0.20 -0.08 -0.04 1.21 1.03 2rqbA2 ILE 1008 HG23 0.08 -0.01 -0.42 -0.04 0.93 0.54 2rqbA2 ILE 1008 HD13 0.22 0.03 -0.26 -0.04 0.88 0.84 2rqbA2 THR 1009 H 0.10 0.10 0.10 -0.55 8.28 8.04 2rqbA2 THR 1009 HA 0.18 0.10 0.44 -0.75 4.39 4.36 2rqbA2 THR 1009 HB 0.06 -0.00 0.14 -0.04 4.32 4.47 2rqbA2 THR 1009 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 2rqbA2 PHE 1010 H 0.25 0.16 0.18 -0.55 8.34 8.38 2rqbA2 PHE 1010 HA -0.01 0.20 0.88 -0.75 4.62 4.93 2rqbA2 PHE 1010 HB2 0.01 -0.05 0.02 -0.04 3.15 3.09 2rqbA2 PHE 1010 HB3 -0.04 0.04 -0.03 -0.04 3.06 2.99 2rqbA2 PHE 1010 HD2 0.01 0.01 -0.48 -0.04 7.28 6.77 2rqbA2 PHE 1010 HE2 0.11 -0.07 -0.10 -0.04 7.38 7.27 2rqbA2 PHE 1010 HZ 0.43 -0.12 -0.06 -0.04 7.32 7.53 2rqbA2 PRO 1011 HA 0.02 0.13 0.50 -0.51 4.44 4.57 2rqbA2 PRO 1011 HB2 0.09 -0.10 0.14 -0.04 2.28 2.37 2rqbA2 PRO 1011 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2rqbA2 PRO 1011 HG2 0.01 0.13 0.16 -0.04 2.03 2.29 2rqbA2 PRO 1011 HG3 -0.11 0.10 0.15 -0.04 2.03 2.14 2rqbA2 PRO 1011 HD2 0.08 0.09 0.10 -0.04 3.68 3.92 2rqbA2 PRO 1011 HD3 -0.23 0.15 0.23 -0.04 3.65 3.76 2rqbA2 ASN 1012 H 0.02 0.22 0.10 -0.55 8.53 8.34 2rqbA2 ASN 1012 HA -0.04 0.08 0.78 -0.75 4.76 4.84 2rqbA2 ASN 1012 HB2 -0.03 -0.00 0.14 -0.04 2.88 2.95 2rqbA2 ASN 1012 HB3 -0.06 -0.07 0.01 -0.04 2.79 2.63 2rqbA2 ASN 1012 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 2rqbA2 ASN 1012 HD22 -0.00 0.10 -0.09 -0.04 7.74 7.71 2rqbA2 LEU 1013 H -0.07 0.59 0.36 -0.55 8.37 8.71 2rqbA2 LEU 1013 HA -0.14 0.16 1.10 -0.75 4.35 4.71 2rqbA2 LEU 1013 HB2 -0.39 -0.07 0.04 -0.04 1.64 1.18 2rqbA2 LEU 1013 HB3 -0.29 -0.01 0.10 -0.04 1.64 1.40 2rqbA2 LEU 1013 HG -0.61 0.02 0.05 -0.04 1.64 1.06 2rqbA2 LEU 1013 HD13 -0.74 -0.00 -0.02 -0.04 0.93 0.13 2rqbA2 LEU 1013 HD23 -0.13 0.04 0.10 -0.04 0.89 0.85 2rqbA2 ASP 1014 H -0.09 0.19 0.20 -0.55 8.40 8.15 2rqbA2 ASP 1014 HA -0.32 0.21 1.00 -0.75 4.63 4.76 2rqbA2 ASP 1014 HB2 -0.14 0.04 0.05 -0.04 2.71 2.62 2rqbA2 ASP 1014 HB3 -0.07 0.07 0.08 -0.04 2.70 2.73 2rqbA2 TYR 1015 H -0.29 0.11 0.20 -0.55 8.29 7.76 2rqbA2 TYR 1015 HA 0.03 0.21 0.71 -0.75 4.56 4.75 2rqbA2 TYR 1015 HB2 -0.22 -0.02 0.13 -0.04 3.06 2.91 2rqbA2 TYR 1015 HB3 -0.19 0.05 0.02 -0.04 2.98 2.82 2rqbA2 TYR 1015 HD2 -0.32 0.03 -0.21 -0.04 7.15 6.62 2rqbA2 TYR 1015 HE2 -0.05 0.04 -0.10 -0.04 6.85 6.69 2rqbA2 SER 1016 H 0.03 0.02 0.11 -0.55 8.46 8.07 2rqbA2 SER 1016 HA 0.12 0.11 0.33 -0.75 4.49 4.29 2rqbA2 SER 1016 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.96 2rqbA2 SER 1016 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 2rqbA2 GLU 1017 H 0.05 -0.13 -0.99 -0.55 8.60 7.00 2rqbA2 GLU 1017 HA 0.02 -0.01 0.26 -0.75 4.29 3.80 2rqbA2 GLU 1017 HB2 0.04 0.08 0.05 -0.04 2.09 2.22 2rqbA2 GLU 1017 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 2rqbA2 GLU 1017 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 2rqbA2 GLU 1017 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2rqbA2 CYS 1018 H 0.11 0.36 -0.09 -0.55 8.50 8.33 2rqbA2 CYS 1018 HA 0.03 0.19 0.82 -0.75 4.58 4.85 2rqbA2 CYS 1018 HB2 -0.01 -0.08 0.03 -0.04 2.97 2.86 2rqbA2 CYS 1018 HB3 -0.02 -0.03 0.11 -0.04 2.97 2.98 2rqbA2 CYS 1019 H 0.01 0.17 0.04 -0.55 8.50 8.17 2rqbA2 CYS 1019 HA 0.13 0.21 0.91 -0.75 4.58 5.07 2rqbA2 CYS 1019 HB2 0.02 0.01 0.14 -0.04 2.97 3.11 2rqbA2 CYS 1019 HB3 0.04 0.01 0.18 -0.04 2.97 3.16 2rqbA2 LEU 1020 H -0.16 0.16 -0.19 -0.55 8.37 7.64 2rqbA2 LEU 1020 HA -0.12 0.23 0.62 -0.75 4.35 4.33 2rqbA2 LEU 1020 HB2 -0.65 -0.02 0.05 -0.04 1.64 0.99 2rqbA2 LEU 1020 HB3 -0.30 0.07 -0.01 -0.04 1.64 1.36 2rqbA2 LEU 1020 HG -0.20 0.03 -0.01 -0.04 1.64 1.43 2rqbA2 LEU 1020 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.81 2rqbA2 LEU 1020 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.63 2rqbA2 PHE 1021 H -0.32 0.08 -0.04 -0.55 8.34 7.51 2rqbA2 PHE 1021 HA 0.03 0.14 0.40 -0.75 4.62 4.43 2rqbA2 PHE 1021 HB2 0.07 0.04 -0.06 -0.04 3.15 3.16 2rqbA2 PHE 1021 HB3 0.06 0.02 0.10 -0.04 3.06 3.20 2rqbA2 PHE 1021 HD2 0.10 0.08 -0.02 -0.04 7.28 7.39 2rqbA2 PHE 1021 HE2 0.09 0.11 -0.05 -0.04 7.38 7.49 2rqbA2 PHE 1021 HZ -0.25 -0.01 -0.02 -0.04 7.32 7.00 2rqbA2 SER 1022 H 0.09 0.05 -1.09 -0.55 8.46 6.95 2rqbA2 SER 1022 HA 0.08 0.10 0.57 -0.75 4.49 4.48 2rqbA2 SER 1022 HB2 0.09 -0.12 -0.02 -0.04 3.95 3.86 2rqbA2 SER 1022 HB3 0.04 0.13 0.14 -0.04 3.93 4.20 2rqbA2 ASP 1023 H 0.04 0.20 -0.64 -0.55 8.40 7.46 2rqbA2 ASP 1023 HA 0.01 0.18 0.78 -0.75 4.63 4.85 2rqbA2 ASP 1023 HB2 -0.01 0.18 0.06 -0.04 2.71 2.90 2rqbA2 ASP 1023 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.59 2rqbA2 GLU 1024 H 0.03 0.06 0.06 -0.55 8.60 8.20 2rqbA2 GLU 1024 HA 0.01 0.05 0.34 -0.75 4.29 3.93 2rqbA2 GLU 1024 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 2rqbA2 GLU 1024 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2rqbA2 GLU 1024 HG2 0.01 -0.00 0.08 -0.04 2.34 2.38 2rqbA2 GLU 1024 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 2rqbA2 ASP 1025 H 0.01 0.09 0.06 -0.55 8.40 8.01 2rqbA2 ASP 1025 HA 0.01 0.24 0.34 -0.75 4.63 4.46 2rqbA2 ASP 1025 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2rqbA2 ASP 1025 HB3 0.00 -0.03 0.10 -0.04 2.70 2.74