============================================================================= 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 18.075 -2.311 -4.298 -99.200 -91.000 PHE 15 1.000 13.158 -21.875 -1.778 -99.200 -91.000 HIS 31 0.900 24.053 -23.759 2.694 -99.200 -91.000 HIS 37 0.900 22.613 -31.896 -9.776 -99.200 -91.000 HIS 38 0.900 19.117 -24.260 -6.942 -99.200 -91.000 PHE 45 1.000 12.898 -30.025 3.184 -99.200 -91.000 TYR 49 0.840 12.756 -34.895 4.114 -99.200 -91.000 TYR 64 0.840 24.777 -36.047 -7.180 -99.200 -91.000 TRP 78 1.040 7.334 -30.182 -0.490 -99.200 -91.000 TRP6 78 1.020 7.722 -30.126 1.824 -99.200 -91.000 HIS 84 0.900 29.242 -36.592 -1.714 -99.200 -91.000 PHE 97 1.000 9.151 -27.342 -2.061 -99.200 -91.000 PHE 101 1.000 9.477 -12.279 -5.408 -99.200 -91.000 TYR 110 0.840 9.768 -17.712 -10.044 -99.200 -91.000 TRP 113 1.040 15.258 -25.500 -7.440 -99.200 -91.000 TRP6 113 1.020 14.201 -24.872 -5.440 -99.200 -91.000 PHE 120 1.000 18.433 -19.253 -4.165 -99.200 -91.000 TYR 125 0.840 28.206 -32.871 -2.474 -99.200 -91.000 PHE 131 1.000 31.480 -36.183 2.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqbA4 GLY 891 HA2 -0.01 -0.07 0.21 -0.51 4.01 3.63 2rqbA4 GLY 891 HA3 -0.01 -0.03 0.16 -0.51 4.01 3.62 2rqbA4 PRO 892 HA -0.01 0.09 0.55 -0.51 4.44 4.55 2rqbA4 PRO 892 HB2 -0.02 0.05 0.03 -0.04 2.28 2.31 2rqbA4 PRO 892 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 2rqbA4 PRO 892 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 2rqbA4 PRO 892 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2rqbA4 PRO 892 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 2rqbA4 PRO 892 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 2rqbA4 LEU 893 H -0.02 0.19 0.22 -0.55 8.37 8.22 2rqbA4 LEU 893 HA -0.03 0.16 0.62 -0.75 4.35 4.35 2rqbA4 LEU 893 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.51 2rqbA4 LEU 893 HB3 -0.03 -0.13 0.07 -0.04 1.64 1.51 2rqbA4 LEU 893 HG -0.02 0.25 0.06 -0.04 1.64 1.89 2rqbA4 LEU 893 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.79 2rqbA4 LEU 893 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2rqbA4 GLY 894 H -0.05 0.18 0.02 -0.55 8.43 8.02 2rqbA4 GLY 894 HA2 -0.09 0.02 0.44 -0.51 4.01 3.87 2rqbA4 GLY 894 HA3 -0.09 0.08 0.43 -0.51 4.01 3.93 2rqbA4 SER 895 H -0.16 0.34 0.20 -0.55 8.46 8.30 2rqbA4 SER 895 HA -0.49 0.08 0.45 -0.75 4.49 3.78 2rqbA4 SER 895 HB2 -0.09 0.14 -0.19 -0.04 3.95 3.77 2rqbA4 SER 895 HB3 -0.06 0.03 -0.07 -0.04 3.93 3.79 2rqbA4 TYR 896 H -0.23 0.12 0.17 -0.55 8.29 7.80 2rqbA4 TYR 896 HA 0.01 0.20 0.70 -0.75 4.56 4.71 2rqbA4 TYR 896 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 2rqbA4 TYR 896 HB3 0.02 -0.02 0.15 -0.04 2.98 3.09 2rqbA4 TYR 896 HD2 0.01 0.01 0.04 -0.04 7.15 7.17 2rqbA4 TYR 896 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 2rqbA4 LYS 897 H 0.16 0.19 0.14 -0.55 8.42 8.35 2rqbA4 LYS 897 HA 0.17 0.16 0.83 -0.75 4.32 4.72 2rqbA4 LYS 897 HB2 -0.00 0.05 0.01 -0.04 1.87 1.88 2rqbA4 LYS 897 HB3 0.19 0.02 0.17 -0.04 1.79 2.13 2rqbA4 LYS 897 HG2 0.18 -0.10 0.07 -0.04 1.46 1.56 2rqbA4 LYS 897 HG3 0.05 0.19 -0.33 -0.04 1.46 1.32 2rqbA4 LYS 897 HD2 -0.49 0.02 -0.04 -0.04 1.69 1.13 2rqbA4 LYS 897 HD3 -0.11 -0.09 -0.07 -0.04 1.68 1.37 2rqbA4 LYS 897 HE2 -0.07 0.03 -0.15 -0.04 2.99 2.76 2rqbA4 LYS 897 HE3 -0.07 -0.00 -0.15 -0.04 2.99 2.73 2rqbA4 ASN 898 H 0.15 0.10 0.00 -0.55 8.53 8.23 2rqbA4 ASN 898 HA 0.14 0.25 0.67 -0.75 4.76 5.07 2rqbA4 ASN 898 HB2 0.08 -0.01 0.12 -0.04 2.88 3.03 2rqbA4 ASN 898 HB3 0.03 0.00 0.11 -0.04 2.79 2.89 2rqbA4 ASN 898 HD21 0.10 -0.01 0.09 -0.04 7.03 7.17 2rqbA4 ASN 898 HD22 0.08 0.21 0.28 -0.04 7.74 8.27 2rqbA4 ASN 899 H 0.12 0.08 -0.62 -0.55 8.53 7.56 2rqbA4 ASN 899 HA -0.00 0.38 1.00 -0.75 4.76 5.38 2rqbA4 ASN 899 HB2 0.05 0.01 -0.02 -0.04 2.88 2.88 2rqbA4 ASN 899 HB3 0.03 -0.14 0.07 -0.04 2.79 2.71 2rqbA4 ASN 899 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 2rqbA4 ASN 899 HD22 -0.03 0.10 -0.00 -0.04 7.74 7.77 2rqbA4 PRO 900 HA -0.09 0.11 0.48 -0.51 4.44 4.43 2rqbA4 PRO 900 HB2 -0.50 -0.22 -0.19 -0.04 2.28 1.33 2rqbA4 PRO 900 HB3 -0.62 0.12 -0.04 -0.04 2.02 1.44 2rqbA4 PRO 900 HG2 -0.33 -0.01 -0.04 -0.04 2.03 1.60 2rqbA4 PRO 900 HG3 -0.44 0.44 0.08 -0.04 2.03 2.07 2rqbA4 PRO 900 HD2 -0.11 0.03 0.20 -0.04 3.68 3.76 2rqbA4 PRO 900 HD3 -0.08 0.38 0.24 -0.04 3.65 4.15 2rqbA4 SER 901 H -0.08 0.03 -0.53 -0.55 8.46 7.34 2rqbA4 SER 901 HA -0.13 0.10 0.63 -0.75 4.49 4.34 2rqbA4 SER 901 HB2 -0.08 -0.01 0.05 -0.04 3.95 3.87 2rqbA4 SER 901 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.83 2rqbA4 LEU 902 H -0.00 0.18 -0.14 -0.55 8.37 7.86 2rqbA4 LEU 902 HA 0.02 0.20 0.69 -0.75 4.35 4.50 2rqbA4 LEU 902 HB2 0.14 0.07 0.12 -0.04 1.64 1.93 2rqbA4 LEU 902 HB3 0.10 -0.16 0.20 -0.04 1.64 1.74 2rqbA4 LEU 902 HG 0.04 -0.14 0.02 -0.04 1.64 1.52 2rqbA4 LEU 902 HD13 0.11 -0.03 0.08 -0.04 0.93 1.05 2rqbA4 LEU 902 HD23 0.04 0.02 -0.04 -0.04 0.89 0.88 2rqbA4 ILE 903 H -0.05 0.02 -0.22 -0.55 8.25 7.45 2rqbA4 ILE 903 HA -0.13 0.43 0.93 -0.75 4.18 4.66 2rqbA4 ILE 903 HB -0.30 0.01 -0.00 -0.04 1.89 1.55 2rqbA4 ILE 903 HG12 -0.07 -0.04 0.09 -0.04 1.49 1.43 2rqbA4 ILE 903 HG13 0.10 -0.01 -0.18 -0.04 1.21 1.09 2rqbA4 ILE 903 HG23 -0.24 0.04 -0.06 -0.04 0.93 0.62 2rqbA4 ILE 903 HD13 0.09 0.03 -0.13 -0.04 0.88 0.83 2rqbA4 THR 904 H -0.02 0.27 0.31 -0.55 8.28 8.29 2rqbA4 THR 904 HA -0.23 -0.07 0.89 -0.75 4.39 4.22 2rqbA4 THR 904 HB 0.01 0.02 -0.06 -0.04 4.32 4.25 2rqbA4 THR 904 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.03 2rqbA4 PHE 905 H -0.07 0.67 0.46 -0.55 8.34 8.84 2rqbA4 PHE 905 HA 0.08 0.44 1.08 -0.75 4.62 5.45 2rqbA4 PHE 905 HB2 -0.03 0.01 0.20 -0.04 3.15 3.29 2rqbA4 PHE 905 HB3 0.00 -0.02 0.06 -0.04 3.06 3.06 2rqbA4 PHE 905 HD2 -0.06 0.03 -0.48 -0.04 7.28 6.73 2rqbA4 PHE 905 HE2 0.05 0.01 -0.20 -0.04 7.38 7.19 2rqbA4 PHE 905 HZ 0.56 0.04 -0.14 -0.04 7.32 7.74 2rqbA4 LEU 906 H 0.30 0.28 0.38 -0.55 8.37 8.79 2rqbA4 LEU 906 HA 0.18 0.32 0.68 -0.75 4.35 4.77 2rqbA4 LEU 906 HB2 0.10 0.06 -0.23 -0.04 1.64 1.54 2rqbA4 LEU 906 HB3 0.11 -0.05 -0.44 -0.04 1.64 1.22 2rqbA4 LEU 906 HG 0.14 0.01 -0.59 -0.04 1.64 1.16 2rqbA4 LEU 906 HD13 0.07 0.01 -0.24 -0.04 0.93 0.74 2rqbA4 LEU 906 HD23 0.09 0.02 -0.37 -0.04 0.89 0.59 2rqbA4 CYS 907 H 0.13 -0.01 0.09 -0.55 8.50 8.17 2rqbA4 CYS 907 HA -0.11 0.27 0.84 -0.75 4.58 4.82 2rqbA4 CYS 907 HB2 0.57 0.14 0.18 -0.04 2.97 3.81 2rqbA4 CYS 907 HB3 0.18 -0.39 0.27 -0.04 2.97 2.99 2rqbA4 LYS 908 H -0.05 0.67 0.19 -0.55 8.42 8.68 2rqbA4 LYS 908 HA 0.01 0.08 0.07 -0.75 4.32 3.73 2rqbA4 LYS 908 HB2 0.00 0.12 -0.36 -0.04 1.87 1.58 2rqbA4 LYS 908 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 2rqbA4 LYS 908 HG2 0.00 -0.07 -0.19 -0.04 1.46 1.15 2rqbA4 LYS 908 HG3 0.00 0.01 -0.19 -0.04 1.46 1.25 2rqbA4 LYS 908 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 2rqbA4 LYS 908 HD3 -0.01 0.12 -0.12 -0.04 1.68 1.63 2rqbA4 LYS 908 HE2 -0.01 0.01 0.06 -0.04 2.99 3.02 2rqbA4 LYS 908 HE3 0.00 0.06 0.13 -0.04 2.99 3.14 2rqbA4 ASN 909 H 0.01 0.04 -0.10 -0.55 8.53 7.93 2rqbA4 ASN 909 HA -0.00 0.09 0.29 -0.75 4.76 4.37 2rqbA4 ASN 909 HB2 -0.03 -0.19 0.07 -0.04 2.88 2.69 2rqbA4 ASN 909 HB3 -0.02 0.03 -0.09 -0.04 2.79 2.66 2rqbA4 ASN 909 HD21 -0.05 -0.06 -0.15 -0.04 7.03 6.72 2rqbA4 ASN 909 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.64 2rqbA4 CYS 910 H 0.03 -0.19 -0.34 -0.55 8.50 7.46 2rqbA4 CYS 910 HA 0.02 0.23 0.76 -0.75 4.58 4.84 2rqbA4 CYS 910 HB2 0.06 -0.26 0.22 -0.04 2.97 2.96 2rqbA4 CYS 910 HB3 0.04 0.08 0.08 -0.04 2.97 3.12 2rqbA4 SER 911 H 0.09 -0.26 0.21 -0.55 8.46 7.95 2rqbA4 SER 911 HA 0.08 0.06 0.27 -0.75 4.49 4.15 2rqbA4 SER 911 HB2 0.05 -0.02 -0.32 -0.04 3.95 3.62 2rqbA4 SER 911 HB3 0.06 -0.10 0.19 -0.04 3.93 4.04 2rqbA4 VAL 912 H 0.17 -0.05 0.29 -0.55 8.24 8.09 2rqbA4 VAL 912 HA 0.11 0.23 0.83 -0.75 4.13 4.55 2rqbA4 VAL 912 HB 0.15 0.13 0.07 -0.04 2.12 2.43 2rqbA4 VAL 912 HG13 0.11 -0.00 0.02 -0.04 0.97 1.05 2rqbA4 VAL 912 HG23 0.37 -0.00 -0.02 -0.04 0.95 1.25 2rqbA4 LEU 913 H 0.10 0.17 0.16 -0.55 8.37 8.26 2rqbA4 LEU 913 HA 0.12 0.32 0.61 -0.75 4.35 4.65 2rqbA4 LEU 913 HB2 0.06 0.03 0.08 -0.04 1.64 1.78 2rqbA4 LEU 913 HB3 0.07 -0.02 0.16 -0.04 1.64 1.81 2rqbA4 LEU 913 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2rqbA4 LEU 913 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 2rqbA4 LEU 913 HD23 0.02 -0.07 -0.09 -0.04 0.89 0.71 2rqbA4 ALA 914 H 0.15 0.35 0.30 -0.55 8.40 8.66 2rqbA4 ALA 914 HA 0.21 0.13 0.64 -0.75 4.34 4.57 2rqbA4 ALA 914 HB3 -0.12 -0.00 -0.02 -0.04 1.41 1.23 2rqbA4 CYS 915 H 0.05 0.31 0.19 -0.55 8.50 8.50 2rqbA4 CYS 915 HA -0.06 0.08 0.33 -0.75 4.58 4.17 2rqbA4 CYS 915 HB2 -0.25 0.13 -0.00 -0.04 2.97 2.81 2rqbA4 CYS 915 HB3 -0.09 0.12 0.19 -0.04 2.97 3.16 2rqbA4 SER 916 H -0.27 0.18 0.15 -0.55 8.46 7.98 2rqbA4 SER 916 HA -0.55 0.06 1.11 -0.75 4.49 4.36 2rqbA4 SER 916 HB2 -0.26 -0.15 0.06 -0.04 3.95 3.56 2rqbA4 SER 916 HB3 -0.23 0.32 0.25 -0.04 3.93 4.22 2rqbA4 GLY 917 H -0.57 0.41 0.17 -0.55 8.43 7.89 2rqbA4 GLY 917 HA2 -0.47 0.04 0.27 -0.51 4.01 3.34 2rqbA4 GLY 917 HA3 -0.43 0.05 0.33 -0.51 4.01 3.45 2rqbA4 GLU 918 H -0.34 0.38 -0.21 -0.55 8.60 7.88 2rqbA4 GLU 918 HA -0.36 0.11 0.38 -0.75 4.29 3.67 2rqbA4 GLU 918 HB2 -0.19 0.02 0.02 -0.04 2.09 1.90 2rqbA4 GLU 918 HB3 -0.21 -0.10 -0.20 -0.04 1.99 1.44 2rqbA4 GLU 918 HG2 -0.15 0.02 -0.02 -0.04 2.34 2.15 2rqbA4 GLU 918 HG3 -0.22 -0.12 -0.06 -0.04 2.34 1.89 2rqbA4 ASP 919 H -0.33 0.11 -0.61 -0.55 8.40 7.02 2rqbA4 ASP 919 HA -0.24 0.15 0.65 -0.75 4.63 4.43 2rqbA4 ASP 919 HB2 -0.20 -0.09 0.11 -0.04 2.71 2.49 2rqbA4 ASP 919 HB3 -0.22 -0.07 0.21 -0.04 2.70 2.57 2rqbA4 ILE 920 H -0.37 0.40 -0.70 -0.55 8.25 7.03 2rqbA4 ILE 920 HA -0.24 0.02 0.84 -0.75 4.18 4.05 2rqbA4 ILE 920 HB -0.11 0.19 0.04 -0.04 1.89 1.97 2rqbA4 ILE 920 HG12 -0.33 0.09 -0.84 -0.04 1.49 0.37 2rqbA4 ILE 920 HG13 -0.31 -0.12 -0.41 -0.04 1.21 0.33 2rqbA4 ILE 920 HG23 -0.08 -0.00 -0.06 -0.04 0.93 0.74 2rqbA4 ILE 920 HD13 -0.17 -0.04 -0.11 -0.04 0.88 0.52 2rqbA4 HIS 921 H -0.12 0.28 0.29 -0.55 8.41 8.31 2rqbA4 HIS 921 HA -0.12 0.19 0.95 -0.75 4.63 4.90 2rqbA4 HIS 921 HB2 -0.15 -0.05 0.09 -0.04 3.26 3.12 2rqbA4 HIS 921 HB3 -0.15 0.03 0.11 -0.04 3.20 3.15 2rqbA4 HIS 921 HD2 -0.10 -0.11 0.00 -0.04 6.97 6.72 2rqbA4 HIS 921 HE1 -0.08 0.02 -0.04 -0.04 7.75 7.61 2rqbA4 VAL 922 H -0.00 0.03 0.15 -0.55 8.24 7.87 2rqbA4 VAL 922 HA -0.34 0.22 1.04 -0.75 4.13 4.29 2rqbA4 VAL 922 HB -0.08 0.26 -0.02 -0.04 2.12 2.23 2rqbA4 VAL 922 HG13 -0.17 -0.05 -0.08 -0.04 0.97 0.63 2rqbA4 VAL 922 HG23 -0.44 0.01 -0.19 -0.04 0.95 0.29 2rqbA4 ILE 923 H -0.19 0.30 0.24 -0.55 8.25 8.05 2rqbA4 ILE 923 HA -0.10 0.29 1.00 -0.75 4.18 4.61 2rqbA4 ILE 923 HB -0.06 0.14 0.20 -0.04 1.89 2.13 2rqbA4 ILE 923 HG12 -0.26 0.35 0.14 -0.04 1.49 1.68 2rqbA4 ILE 923 HG13 -0.22 -0.04 -0.29 -0.04 1.21 0.62 2rqbA4 ILE 923 HG23 0.10 -0.03 -0.09 -0.04 0.93 0.88 2rqbA4 ILE 923 HD13 -0.41 -0.02 -0.10 -0.04 0.88 0.31 2rqbA4 GLU 924 H -0.04 0.21 0.03 -0.55 8.60 8.26 2rqbA4 GLU 924 HA -0.02 0.06 0.27 -0.75 4.29 3.85 2rqbA4 GLU 924 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 2rqbA4 GLU 924 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 2rqbA4 GLU 924 HG2 0.04 -0.18 -0.55 -0.04 2.34 1.60 2rqbA4 GLU 924 HG3 0.00 0.20 -0.44 -0.04 2.34 2.06 2rqbA4 LYS 925 H -0.07 -0.09 -0.76 -0.55 8.42 6.95 2rqbA4 LYS 925 HA -0.08 -0.04 0.19 -0.75 4.32 3.63 2rqbA4 LYS 925 HB2 -0.02 0.12 0.01 -0.04 1.87 1.95 2rqbA4 LYS 925 HB3 -0.02 0.03 0.09 -0.04 1.79 1.85 2rqbA4 LYS 925 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 2rqbA4 LYS 925 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.35 2rqbA4 LYS 925 HD2 -0.03 -0.21 -0.23 -0.04 1.69 1.18 2rqbA4 LYS 925 HD3 -0.02 0.17 -0.62 -0.04 1.68 1.17 2rqbA4 LYS 925 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 2rqbA4 LYS 925 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.93 2rqbA4 MET 926 H -0.07 0.27 -0.00 -0.55 8.47 8.12 2rqbA4 MET 926 HA -0.06 0.19 0.90 -0.75 4.52 4.80 2rqbA4 MET 926 HB2 -0.19 -0.04 0.05 -0.04 2.15 1.93 2rqbA4 MET 926 HB3 -0.08 0.16 -0.18 -0.04 2.03 1.89 2rqbA4 MET 926 HG2 -0.07 0.11 0.07 -0.04 2.63 2.70 2rqbA4 MET 926 HG3 -0.51 -0.03 -0.31 -0.04 2.56 1.67 2rqbA4 MET 926 HE3 -0.17 -0.00 -0.05 -0.04 2.10 1.83 2rqbA4 HIS 927 H -0.02 0.25 0.26 -0.55 8.41 8.35 2rqbA4 HIS 927 HA -0.01 0.21 0.98 -0.75 4.63 5.05 2rqbA4 HIS 927 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.18 2rqbA4 HIS 927 HB3 -0.13 0.04 -0.10 -0.04 3.20 2.96 2rqbA4 HIS 927 HD2 -0.01 0.06 0.12 -0.04 6.97 7.11 2rqbA4 HIS 927 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.77 2rqbA4 HIS 928 H 0.05 0.21 0.12 -0.55 8.41 8.24 2rqbA4 HIS 928 HA -0.32 0.14 0.91 -0.75 4.63 4.61 2rqbA4 HIS 928 HB2 -0.85 -0.01 0.19 -0.04 3.26 2.55 2rqbA4 HIS 928 HB3 -1.31 0.04 0.02 -0.04 3.20 1.91 2rqbA4 HIS 928 HD2 -1.04 0.04 -0.08 -0.04 6.97 5.85 2rqbA4 HIS 928 HE1 -0.22 0.07 -0.18 -0.04 7.75 7.36 2rqbA4 VAL 929 H -0.24 0.28 0.15 -0.55 8.24 7.87 2rqbA4 VAL 929 HA -0.17 0.29 0.84 -0.75 4.13 4.33 2rqbA4 VAL 929 HB -0.11 0.00 -0.20 -0.04 2.12 1.77 2rqbA4 VAL 929 HG13 -0.11 -0.01 -0.35 -0.04 0.97 0.45 2rqbA4 VAL 929 HG23 -0.19 -0.00 -0.14 -0.04 0.95 0.58 2rqbA4 ASN 930 H -0.16 0.73 0.21 -0.55 8.53 8.77 2rqbA4 ASN 930 HA -0.20 0.11 0.93 -0.75 4.76 4.84 2rqbA4 ASN 930 HB2 -0.44 -0.02 0.03 -0.04 2.88 2.42 2rqbA4 ASN 930 HB3 -0.34 0.06 0.24 -0.04 2.79 2.70 2rqbA4 ASN 930 HD21 -0.55 -0.01 -0.07 -0.04 7.03 6.35 2rqbA4 ASN 930 HD22 -0.49 0.02 -0.04 -0.04 7.74 7.19 2rqbA4 MET 931 H -0.03 0.21 0.03 -0.55 8.47 8.12 2rqbA4 MET 931 HA 0.02 0.19 0.56 -0.75 4.52 4.53 2rqbA4 MET 931 HB2 0.17 0.01 0.12 -0.04 2.15 2.41 2rqbA4 MET 931 HB3 -0.00 0.02 0.15 -0.04 2.03 2.15 2rqbA4 MET 931 HG2 -0.05 -0.03 -0.19 -0.04 2.63 2.31 2rqbA4 MET 931 HG3 -0.12 0.01 -0.03 -0.04 2.56 2.38 2rqbA4 MET 931 HE3 -0.27 -0.01 -0.11 -0.04 2.10 1.68 2rqbA4 THR 932 H 0.02 0.38 -0.67 -0.55 8.28 7.46 2rqbA4 THR 932 HA 0.05 0.24 0.92 -0.75 4.39 4.85 2rqbA4 THR 932 HB 0.13 -0.08 0.06 -0.04 4.32 4.40 2rqbA4 THR 932 HG23 0.02 0.04 0.09 -0.04 1.22 1.32 2rqbA4 PRO 933 HA 0.12 0.17 0.54 -0.51 4.44 4.77 2rqbA4 PRO 933 HB2 0.05 0.05 0.00 -0.04 2.28 2.34 2rqbA4 PRO 933 HB3 0.05 0.07 0.08 -0.04 2.02 2.19 2rqbA4 PRO 933 HG2 0.04 0.02 0.13 -0.04 2.03 2.18 2rqbA4 PRO 933 HG3 0.03 0.10 0.10 -0.04 2.03 2.23 2rqbA4 PRO 933 HD2 0.05 0.03 0.28 -0.04 3.68 4.01 2rqbA4 PRO 933 HD3 0.05 0.38 0.31 -0.04 3.65 4.34 2rqbA4 GLU 934 H 0.08 0.19 0.06 -0.55 8.60 8.39 2rqbA4 GLU 934 HA 0.06 0.12 0.39 -0.75 4.29 4.11 2rqbA4 GLU 934 HB2 0.07 0.06 0.03 -0.04 2.09 2.21 2rqbA4 GLU 934 HB3 0.05 0.03 0.11 -0.04 1.99 2.14 2rqbA4 GLU 934 HG2 0.07 -0.06 0.10 -0.04 2.34 2.41 2rqbA4 GLU 934 HG3 0.13 0.06 -0.08 -0.04 2.34 2.41 2rqbA4 PHE 935 H 0.27 0.05 -0.52 -0.55 8.34 7.59 2rqbA4 PHE 935 HA 0.15 0.13 0.36 -0.75 4.62 4.51 2rqbA4 PHE 935 HB2 0.08 0.03 0.06 -0.04 3.15 3.28 2rqbA4 PHE 935 HB3 0.15 0.29 -0.02 -0.04 3.06 3.44 2rqbA4 PHE 935 HD2 0.19 0.18 -0.06 -0.04 7.28 7.55 2rqbA4 PHE 935 HE2 -0.27 -0.04 -0.14 -0.04 7.38 6.89 2rqbA4 PHE 935 HZ 0.35 -0.06 -0.19 -0.04 7.32 7.38 2rqbA4 LYS 936 H 0.15 0.46 -0.66 -0.55 8.42 7.81 2rqbA4 LYS 936 HA -0.42 0.01 0.41 -0.75 4.32 3.56 2rqbA4 LYS 936 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.85 2rqbA4 LYS 936 HB3 0.12 0.06 0.19 -0.04 1.79 2.12 2rqbA4 LYS 936 HG2 -0.01 0.12 0.01 -0.04 1.46 1.54 2rqbA4 LYS 936 HG3 -0.10 -0.04 -0.30 -0.04 1.46 0.98 2rqbA4 LYS 936 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2rqbA4 LYS 936 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 2rqbA4 LYS 936 HE2 0.09 -0.02 0.11 -0.04 2.99 3.13 2rqbA4 LYS 936 HE3 0.05 0.01 0.03 -0.04 2.99 3.04 2rqbA4 GLU 937 H -0.05 0.56 -0.44 -0.55 8.60 8.13 2rqbA4 GLU 937 HA -0.15 0.21 0.87 -0.75 4.29 4.46 2rqbA4 GLU 937 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 2rqbA4 GLU 937 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 2rqbA4 GLU 937 HG2 -0.05 -0.08 -0.25 -0.04 2.34 1.92 2rqbA4 GLU 937 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2rqbA4 LEU 938 H -0.14 0.44 -0.28 -0.55 8.37 7.84 2rqbA4 LEU 938 HA 0.11 0.15 0.90 -0.75 4.35 4.76 2rqbA4 LEU 938 HB2 0.22 0.04 0.10 -0.04 1.64 1.96 2rqbA4 LEU 938 HB3 0.40 -0.08 0.12 -0.04 1.64 2.04 2rqbA4 LEU 938 HG 0.12 0.06 -0.08 -0.04 1.64 1.69 2rqbA4 LEU 938 HD13 0.27 0.00 0.01 -0.04 0.93 1.17 2rqbA4 LEU 938 HD23 0.11 0.02 -0.16 -0.04 0.89 0.83 2rqbA4 TYR 939 H -0.30 0.26 -0.03 -0.55 8.29 7.67 2rqbA4 TYR 939 HA -0.27 0.18 0.86 -0.75 4.56 4.58 2rqbA4 TYR 939 HB2 0.26 -0.10 -0.12 -0.04 3.06 3.06 2rqbA4 TYR 939 HB3 -0.46 0.00 -0.14 -0.04 2.98 2.34 2rqbA4 TYR 939 HD2 -0.61 0.07 -0.51 -0.04 7.15 6.06 2rqbA4 TYR 939 HE2 0.10 -0.03 -0.17 -0.04 6.85 6.70 2rqbA4 ILE 940 H 0.01 0.68 0.27 -0.55 8.25 8.66 2rqbA4 ILE 940 HA -0.08 0.20 0.95 -0.75 4.18 4.49 2rqbA4 ILE 940 HB -0.06 0.01 -0.02 -0.04 1.89 1.78 2rqbA4 ILE 940 HG12 -0.13 0.09 -0.51 -0.04 1.49 0.90 2rqbA4 ILE 940 HG13 -0.16 0.03 -0.28 -0.04 1.21 0.76 2rqbA4 ILE 940 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.83 2rqbA4 ILE 940 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 2rqbA4 VAL 941 H 0.09 0.22 0.13 -0.55 8.24 8.13 2rqbA4 VAL 941 HA 0.12 0.24 0.83 -0.75 4.13 4.57 2rqbA4 VAL 941 HB 0.20 0.04 0.02 -0.04 2.12 2.35 2rqbA4 VAL 941 HG13 0.09 -0.01 -0.33 -0.04 0.97 0.68 2rqbA4 VAL 941 HG23 0.24 -0.03 -0.30 -0.04 0.95 0.83 2rqbA4 ARG 942 H 0.05 0.28 0.17 -0.55 8.46 8.40 2rqbA4 ARG 942 HA 0.02 0.20 1.02 -0.75 4.34 4.83 2rqbA4 ARG 942 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 2rqbA4 ARG 942 HB3 0.01 0.03 -0.08 -0.04 1.80 1.72 2rqbA4 ARG 942 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 2rqbA4 ARG 942 HG3 -0.00 0.01 0.02 -0.04 1.67 1.65 2rqbA4 ARG 942 HD2 0.00 -0.13 -0.77 -0.04 3.22 2.28 2rqbA4 ARG 942 HD3 -0.02 0.04 -0.16 -0.04 3.22 3.03 2rqbA4 GLU 943 H 0.02 0.17 0.11 -0.55 8.60 8.36 2rqbA4 GLU 943 HA 0.03 0.09 0.40 -0.75 4.29 4.05 2rqbA4 GLU 943 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 2rqbA4 GLU 943 HB3 0.01 -0.01 0.18 -0.04 1.99 2.14 2rqbA4 GLU 943 HG2 0.02 -0.02 -0.12 -0.04 2.34 2.18 2rqbA4 GLU 943 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 2rqbA4 ASN 944 H 0.03 0.32 0.38 -0.55 8.53 8.71 2rqbA4 ASN 944 HA 0.02 0.11 0.76 -0.75 4.76 4.89 2rqbA4 ASN 944 HB2 0.02 0.14 -0.07 -0.04 2.88 2.93 2rqbA4 ASN 944 HB3 0.02 0.01 0.15 -0.04 2.79 2.93 2rqbA4 ASN 944 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2rqbA4 ASN 944 HD22 0.01 0.14 0.08 -0.04 7.74 7.93 2rqbA4 LYS 945 H 0.02 0.20 0.16 -0.55 8.42 8.25 2rqbA4 LYS 945 HA 0.02 0.17 0.79 -0.75 4.32 4.55 2rqbA4 LYS 945 HB2 0.02 0.08 0.09 -0.04 1.87 2.01 2rqbA4 LYS 945 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 2rqbA4 LYS 945 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.26 2rqbA4 LYS 945 HG3 0.01 0.03 -0.08 -0.04 1.46 1.39 2rqbA4 LYS 945 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2rqbA4 LYS 945 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2rqbA4 LYS 945 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2rqbA4 LYS 945 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2rqbA4 ALA 946 H 0.02 0.00 -0.05 -0.55 8.40 7.82 2rqbA4 ALA 946 HA 0.02 0.12 0.35 -0.75 4.34 4.08 2rqbA4 ALA 946 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 2rqbA4 LEU 947 H 0.02 -0.08 -0.84 -0.55 8.37 6.92 2rqbA4 LEU 947 HA 0.03 0.19 0.76 -0.75 4.35 4.58 2rqbA4 LEU 947 HB2 0.03 -0.05 -0.10 -0.04 1.64 1.48 2rqbA4 LEU 947 HB3 0.03 0.04 -0.15 -0.04 1.64 1.53 2rqbA4 LEU 947 HG 0.04 -0.01 -0.11 -0.04 1.64 1.51 2rqbA4 LEU 947 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2rqbA4 LEU 947 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64 2rqbA4 GLN 948 H 0.03 0.03 -0.05 -0.55 8.47 7.93 2rqbA4 GLN 948 HA 0.04 0.05 0.51 -0.75 4.36 4.20 2rqbA4 GLN 948 HB2 0.04 -0.09 0.17 -0.04 2.15 2.23 2rqbA4 GLN 948 HB3 0.04 -0.12 -0.23 -0.04 2.02 1.66 2rqbA4 GLN 948 HG2 0.03 0.01 -0.07 -0.04 2.40 2.33 2rqbA4 GLN 948 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.35 2rqbA4 GLN 948 HE21 0.02 -0.04 -0.13 -0.04 6.97 6.78 2rqbA4 GLN 948 HE22 0.02 -0.04 -0.08 -0.04 7.69 7.55 2rqbA4 LYS 949 H 0.03 0.18 0.20 -0.55 8.42 8.28 2rqbA4 LYS 949 HA 0.02 0.16 0.80 -0.75 4.32 4.55 2rqbA4 LYS 949 HB2 0.03 0.01 -0.08 -0.04 1.87 1.79 2rqbA4 LYS 949 HB3 0.02 -0.07 -0.05 -0.04 1.79 1.65 2rqbA4 LYS 949 HG2 0.03 0.13 -0.78 -0.04 1.46 0.79 2rqbA4 LYS 949 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 2rqbA4 LYS 949 HD2 0.02 -0.15 0.01 -0.04 1.69 1.52 2rqbA4 LYS 949 HD3 0.02 0.33 -0.01 -0.04 1.68 1.98 2rqbA4 LYS 949 HE2 0.02 -0.07 -0.05 -0.04 2.99 2.85 2rqbA4 LYS 949 HE3 0.02 0.14 -0.14 -0.04 2.99 2.96 2rqbA4 LYS 950 H 0.01 0.12 0.05 -0.55 8.42 8.05 2rqbA4 LYS 950 HA 0.01 0.10 0.42 -0.75 4.32 4.10 2rqbA4 LYS 950 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 2rqbA4 LYS 950 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2rqbA4 LYS 950 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 2rqbA4 LYS 950 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 2rqbA4 LYS 950 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 2rqbA4 LYS 950 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2rqbA4 LYS 950 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2rqbA4 LYS 950 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2rqbA4 CYS 951 H 0.01 0.06 0.04 -0.55 8.50 8.06 2rqbA4 CYS 951 HA -0.00 0.03 0.36 -0.75 4.58 4.22 2rqbA4 CYS 951 HB2 0.00 -0.03 0.15 -0.04 2.97 3.05 2rqbA4 CYS 951 HB3 0.01 0.01 0.15 -0.04 2.97 3.10 2rqbA4 ALA 952 H -0.01 0.34 0.42 -0.55 8.40 8.60 2rqbA4 ALA 952 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 2rqbA4 ALA 952 HB3 0.04 0.03 -0.24 -0.04 1.41 1.20 2rqbA4 ASP 953 H 0.03 0.07 0.17 -0.55 8.40 8.12 2rqbA4 ASP 953 HA -0.10 0.22 0.92 -0.75 4.63 4.92 2rqbA4 ASP 953 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.74 2rqbA4 ASP 953 HB3 -0.29 0.01 0.01 -0.04 2.70 2.39 2rqbA4 TYR 954 H 0.12 0.01 0.09 -0.55 8.29 7.96 2rqbA4 TYR 954 HA 0.01 0.30 1.03 -0.75 4.56 5.14 2rqbA4 TYR 954 HB2 0.01 -0.05 0.20 -0.04 3.06 3.18 2rqbA4 TYR 954 HB3 0.01 0.02 0.11 -0.04 2.98 3.07 2rqbA4 TYR 954 HD2 0.08 0.05 -0.01 -0.04 7.15 7.23 2rqbA4 TYR 954 HE2 0.26 -0.02 -0.08 -0.04 6.85 6.98 2rqbA4 GLN 955 H 0.06 0.23 0.08 -0.55 8.47 8.29 2rqbA4 GLN 955 HA 0.06 0.14 0.47 -0.75 4.36 4.27 2rqbA4 GLN 955 HB2 0.01 0.02 0.05 -0.04 2.15 2.20 2rqbA4 GLN 955 HB3 0.04 -0.09 0.01 -0.04 2.02 1.94 2rqbA4 GLN 955 HG2 0.03 0.06 0.05 -0.04 2.40 2.49 2rqbA4 GLN 955 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.29 2rqbA4 GLN 955 HE21 0.03 -0.12 -0.05 -0.04 6.97 6.79 2rqbA4 GLN 955 HE22 0.04 0.02 0.01 -0.04 7.69 7.72 2rqbA4 ILE 956 H 0.05 0.10 0.25 -0.55 8.25 8.11 2rqbA4 ILE 956 HA 0.06 0.34 1.01 -0.75 4.18 4.84 2rqbA4 ILE 956 HB 0.04 -0.11 -0.00 -0.04 1.89 1.78 2rqbA4 ILE 956 HG12 0.06 -0.06 0.13 -0.04 1.49 1.57 2rqbA4 ILE 956 HG13 0.04 0.09 -0.08 -0.04 1.21 1.22 2rqbA4 ILE 956 HG23 0.04 -0.11 -0.03 -0.04 0.93 0.79 2rqbA4 ILE 956 HD13 0.04 0.01 -0.23 -0.04 0.88 0.66 2rqbA4 ASN 957 H 0.06 0.38 0.27 -0.55 8.53 8.70 2rqbA4 ASN 957 HA 0.05 0.21 0.87 -0.75 4.76 5.13 2rqbA4 ASN 957 HB2 0.07 0.01 0.03 -0.04 2.88 2.96 2rqbA4 ASN 957 HB3 0.07 -0.04 -0.06 -0.04 2.79 2.72 2rqbA4 ASN 957 HD21 0.05 0.01 -0.09 -0.04 7.03 6.96 2rqbA4 ASN 957 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 2rqbA4 GLY 958 H 0.05 0.15 0.22 -0.55 8.43 8.31 2rqbA4 GLY 958 HA2 0.04 0.24 0.42 -0.51 4.01 4.20 2rqbA4 GLY 958 HA3 0.05 0.11 0.55 -0.51 4.01 4.21 2rqbA4 GLU 959 H 0.04 0.32 0.23 -0.55 8.60 8.64 2rqbA4 GLU 959 HA 0.05 0.14 1.19 -0.75 4.29 4.91 2rqbA4 GLU 959 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 2rqbA4 GLU 959 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 2rqbA4 GLU 959 HG2 0.07 0.24 0.17 -0.04 2.34 2.78 2rqbA4 GLU 959 HG3 0.05 -0.01 0.12 -0.04 2.34 2.46 2rqbA4 ILE 960 H 0.07 0.11 -0.04 -0.55 8.25 7.85 2rqbA4 ILE 960 HA 0.11 0.28 0.55 -0.75 4.18 4.36 2rqbA4 ILE 960 HB 0.06 0.07 -0.17 -0.04 1.89 1.81 2rqbA4 ILE 960 HG12 0.08 -0.09 -0.40 -0.04 1.49 1.04 2rqbA4 ILE 960 HG13 0.24 -0.22 -0.17 -0.04 1.21 1.02 2rqbA4 ILE 960 HG23 -0.37 -0.01 -0.25 -0.04 0.93 0.27 2rqbA4 ILE 960 HD13 0.24 0.03 -0.36 -0.04 0.88 0.74 2rqbA4 ILE 961 H 0.03 0.70 0.36 -0.55 8.25 8.79 2rqbA4 ILE 961 HA -0.20 0.09 0.86 -0.75 4.18 4.17 2rqbA4 ILE 961 HB -0.20 -0.19 -0.46 -0.04 1.89 1.00 2rqbA4 ILE 961 HG12 -0.03 0.14 0.06 -0.04 1.49 1.61 2rqbA4 ILE 961 HG13 -0.13 0.08 -0.03 -0.04 1.21 1.09 2rqbA4 ILE 961 HG23 -0.03 0.02 -0.51 -0.04 0.93 0.36 2rqbA4 ILE 961 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.71 2rqbA4 CYS 962 H -1.02 0.46 0.27 -0.55 8.50 7.65 2rqbA4 CYS 962 HA -2.22 0.28 0.51 -0.75 4.58 2.39 2rqbA4 CYS 962 HB2 -0.87 0.08 0.26 -0.04 2.97 2.39 2rqbA4 CYS 962 HB3 -1.89 0.13 0.24 -0.04 2.97 1.41 2rqbA4 LYS 963 H -0.35 0.15 0.21 -0.55 8.42 7.87 2rqbA4 LYS 963 HA -0.18 0.18 0.37 -0.75 4.32 3.94 2rqbA4 LYS 963 HB2 -0.07 -0.09 0.12 -0.04 1.87 1.78 2rqbA4 LYS 963 HB3 -0.07 0.07 0.04 -0.04 1.79 1.80 2rqbA4 LYS 963 HG2 -0.02 -0.09 0.18 -0.04 1.46 1.48 2rqbA4 LYS 963 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 2rqbA4 LYS 963 HD2 -0.20 -0.12 -0.18 -0.04 1.69 1.14 2rqbA4 LYS 963 HD3 -0.02 0.21 -0.05 -0.04 1.68 1.78 2rqbA4 LYS 963 HE2 -0.08 0.06 -0.22 -0.04 2.99 2.71 2rqbA4 LYS 963 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2rqbA4 CYS 964 H -0.15 -0.02 -0.04 -0.55 8.50 7.74 2rqbA4 CYS 964 HA -0.08 0.12 0.32 -0.75 4.58 4.19 2rqbA4 CYS 964 HB2 -0.10 -0.12 -0.06 -0.04 2.97 2.65 2rqbA4 CYS 964 HB3 -0.06 0.10 -0.00 -0.04 2.97 2.97 2rqbA4 GLY 965 H -0.26 -0.26 -0.60 -0.55 8.43 6.76 2rqbA4 GLY 965 HA2 -0.17 0.18 0.07 -0.51 4.01 3.57 2rqbA4 GLY 965 HA3 -0.11 0.23 0.80 -0.51 4.01 4.42 2rqbA4 GLN 966 H -0.32 -0.16 0.05 -0.55 8.47 7.49 2rqbA4 GLN 966 HA -0.09 0.25 0.80 -0.75 4.36 4.56 2rqbA4 GLN 966 HB2 -0.09 0.05 0.04 -0.04 2.15 2.11 2rqbA4 GLN 966 HB3 -0.22 -0.16 0.17 -0.04 2.02 1.76 2rqbA4 GLN 966 HG2 0.00 -0.14 0.05 -0.04 2.40 2.28 2rqbA4 GLN 966 HG3 0.01 0.13 -0.46 -0.04 2.39 2.03 2rqbA4 GLN 966 HE21 0.04 0.07 0.10 -0.04 6.97 7.14 2rqbA4 GLN 966 HE22 0.01 0.04 0.06 -0.04 7.69 7.76 2rqbA4 ALA 967 H -0.03 0.20 0.17 -0.55 8.40 8.20 2rqbA4 ALA 967 HA 0.03 0.15 0.46 -0.75 4.34 4.22 2rqbA4 ALA 967 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 2rqbA4 TRP 968 H 0.23 0.43 0.50 -0.55 7.97 8.57 2rqbA4 TRP 968 HA 0.15 0.10 0.54 -0.75 4.62 4.66 2rqbA4 TRP 968 HB2 0.25 -0.00 -0.15 -0.04 3.23 3.29 2rqbA4 TRP 968 HB3 0.67 -0.07 -0.12 -0.04 3.23 3.66 2rqbA4 TRP 968 HD1 -0.54 0.15 -0.05 -0.04 7.22 6.74 2rqbA4 TRP 968 HE1 -0.47 -0.15 0.08 -0.04 10.20 9.62 2rqbA4 TRP 968 HE3 0.38 -0.03 -0.23 -0.04 7.59 7.66 2rqbA4 TRP 968 HZ2 0.03 -0.09 0.06 -0.04 7.44 7.40 2rqbA4 TRP 968 HZ3 -0.08 -0.03 -0.81 -0.04 7.13 6.16 2rqbA4 TRP 968 HH2 0.12 0.09 0.03 -0.04 7.19 7.39 2rqbA4 GLY 969 H 0.30 0.37 0.04 -0.55 8.43 8.59 2rqbA4 GLY 969 HA2 0.18 0.05 0.30 -0.51 4.01 4.04 2rqbA4 GLY 969 HA3 0.22 0.23 0.63 -0.51 4.01 4.58 2rqbA4 THR 970 H 0.09 0.73 0.29 -0.55 8.28 8.84 2rqbA4 THR 970 HA 0.06 -0.09 0.81 -0.75 4.39 4.42 2rqbA4 THR 970 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 2rqbA4 THR 970 HG23 0.05 0.03 -0.03 -0.04 1.22 1.23 2rqbA4 MET 971 H 0.03 0.27 0.13 -0.55 8.47 8.35 2rqbA4 MET 971 HA 0.01 0.03 0.73 -0.75 4.52 4.53 2rqbA4 MET 971 HB2 -0.02 -0.01 -0.04 -0.04 2.15 2.04 2rqbA4 MET 971 HB3 0.05 -0.11 0.11 -0.04 2.03 2.03 2rqbA4 MET 971 HG2 0.08 -0.05 -0.12 -0.04 2.63 2.50 2rqbA4 MET 971 HG3 0.07 0.19 -0.22 -0.04 2.56 2.56 2rqbA4 MET 971 HE3 -0.05 -0.00 -0.13 -0.04 2.10 1.87 2rqbA4 MET 972 H 0.01 0.45 0.34 -0.55 8.47 8.72 2rqbA4 MET 972 HA 0.06 0.14 0.54 -0.75 4.52 4.51 2rqbA4 MET 972 HB2 -0.05 0.20 0.17 -0.04 2.15 2.43 2rqbA4 MET 972 HB3 0.06 -0.05 -0.04 -0.04 2.03 1.96 2rqbA4 MET 972 HG2 -0.03 0.08 -0.07 -0.04 2.63 2.56 2rqbA4 MET 972 HG3 -0.15 -0.00 -0.02 -0.04 2.56 2.35 2rqbA4 MET 972 HE3 -0.54 -0.00 -0.08 -0.04 2.10 1.43 2rqbA4 VAL 973 H 0.20 0.25 0.15 -0.55 8.24 8.29 2rqbA4 VAL 973 HA 0.17 0.36 0.80 -0.75 4.13 4.71 2rqbA4 VAL 973 HB 0.09 -0.06 0.02 -0.04 2.12 2.14 2rqbA4 VAL 973 HG13 0.09 -0.06 -0.09 -0.04 0.97 0.87 2rqbA4 VAL 973 HG23 0.09 -0.01 -0.45 -0.04 0.95 0.54 2rqbA4 HIS 974 H 0.26 0.24 0.06 -0.55 8.41 8.42 2rqbA4 HIS 974 HA -0.05 0.26 1.02 -0.75 4.63 5.11 2rqbA4 HIS 974 HB2 0.11 0.08 -0.09 -0.04 3.26 3.32 2rqbA4 HIS 974 HB3 0.27 -0.03 0.00 -0.04 3.20 3.41 2rqbA4 HIS 974 HD2 -0.83 0.02 -0.03 -0.04 6.97 6.08 2rqbA4 HIS 974 HE1 -1.66 0.02 -0.10 -0.04 7.75 5.97 2rqbA4 LYS 975 H -0.24 0.28 0.10 -0.55 8.42 8.01 2rqbA4 LYS 975 HA -0.19 0.08 0.32 -0.75 4.32 3.77 2rqbA4 LYS 975 HB2 -0.38 0.13 0.05 -0.04 1.87 1.63 2rqbA4 LYS 975 HB3 -0.29 0.04 0.16 -0.04 1.79 1.66 2rqbA4 LYS 975 HG2 -0.65 0.02 0.00 -0.04 1.46 0.80 2rqbA4 LYS 975 HG3 -1.84 -0.04 -0.35 -0.04 1.46 -0.82 2rqbA4 LYS 975 HD2 -0.65 0.00 -0.04 -0.04 1.69 0.96 2rqbA4 LYS 975 HD3 -0.38 0.03 0.01 -0.04 1.68 1.30 2rqbA4 LYS 975 HE2 -0.36 -0.00 -0.02 -0.04 2.99 2.57 2rqbA4 LYS 975 HE3 -0.37 0.03 0.00 -0.04 2.99 2.61 2rqbA4 GLY 976 H 0.04 -0.09 -0.56 -0.55 8.43 7.28 2rqbA4 GLY 976 HA2 0.07 0.02 0.17 -0.51 4.01 3.76 2rqbA4 GLY 976 HA3 0.08 0.22 0.72 -0.51 4.01 4.52 2rqbA4 LEU 977 H 0.22 -0.06 -0.27 -0.55 8.37 7.71 2rqbA4 LEU 977 HA 0.21 0.20 0.57 -0.75 4.35 4.57 2rqbA4 LEU 977 HB2 0.62 0.20 0.06 -0.04 1.64 2.48 2rqbA4 LEU 977 HB3 0.43 -0.18 0.04 -0.04 1.64 1.89 2rqbA4 LEU 977 HG 0.21 0.03 -0.09 -0.04 1.64 1.75 2rqbA4 LEU 977 HD13 0.10 0.00 0.01 -0.04 0.93 1.00 2rqbA4 LEU 977 HD23 0.31 -0.01 -0.06 -0.04 0.89 1.10 2rqbA4 ASP 978 H 0.14 0.19 0.08 -0.55 8.40 8.27 2rqbA4 ASP 978 HA 0.13 0.32 0.99 -0.75 4.63 5.31 2rqbA4 ASP 978 HB2 0.13 0.01 -0.04 -0.04 2.71 2.77 2rqbA4 ASP 978 HB3 0.12 0.05 -0.06 -0.04 2.70 2.77 2rqbA4 LEU 979 H 0.11 0.53 -0.06 -0.55 8.37 8.41 2rqbA4 LEU 979 HA 0.04 0.25 0.72 -0.75 4.35 4.61 2rqbA4 LEU 979 HB2 0.06 -0.05 -0.08 -0.04 1.64 1.53 2rqbA4 LEU 979 HB3 -0.01 0.00 -0.13 -0.04 1.64 1.47 2rqbA4 LEU 979 HG 0.14 0.11 -0.94 -0.04 1.64 0.91 2rqbA4 LEU 979 HD13 0.34 -0.02 -0.46 -0.04 0.93 0.75 2rqbA4 LEU 979 HD23 0.08 0.00 -0.18 -0.04 0.89 0.74 2rqbA4 PRO 980 HA -0.00 0.02 0.63 -0.51 4.44 4.58 2rqbA4 PRO 980 HB2 0.10 -0.01 -0.07 -0.04 2.28 2.26 2rqbA4 PRO 980 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 2rqbA4 PRO 980 HG2 0.04 0.10 0.23 -0.04 2.03 2.37 2rqbA4 PRO 980 HG3 0.27 0.07 0.04 -0.04 2.03 2.36 2rqbA4 PRO 980 HD2 0.01 0.13 0.09 -0.04 3.68 3.87 2rqbA4 PRO 980 HD3 0.10 0.17 -0.08 -0.04 3.65 3.79 2rqbA4 CYS 981 H -0.01 0.73 0.40 -0.55 8.50 9.08 2rqbA4 CYS 981 HA -0.10 0.31 1.08 -0.75 4.58 5.11 2rqbA4 CYS 981 HB2 -0.07 0.08 0.31 -0.04 2.97 3.25 2rqbA4 CYS 981 HB3 -0.04 -0.01 0.15 -0.04 2.97 3.03 2rqbA4 LEU 982 H -0.09 0.19 0.08 -0.55 8.37 8.01 2rqbA4 LEU 982 HA 0.24 0.10 0.43 -0.75 4.35 4.36 2rqbA4 LEU 982 HB2 -0.09 -0.02 -0.05 -0.04 1.64 1.44 2rqbA4 LEU 982 HB3 -0.33 0.05 -0.03 -0.04 1.64 1.29 2rqbA4 LEU 982 HG 0.25 -0.01 -0.21 -0.04 1.64 1.63 2rqbA4 LEU 982 HD13 -0.06 0.01 -0.40 -0.04 0.93 0.45 2rqbA4 LEU 982 HD23 -0.73 0.00 -0.14 -0.04 0.89 -0.01 2rqbA4 LYS 983 H 0.33 0.78 0.35 -0.55 8.42 9.33 2rqbA4 LYS 983 HA 0.11 0.10 1.01 -0.75 4.32 4.79 2rqbA4 LYS 983 HB2 0.14 0.12 0.10 -0.04 1.87 2.19 2rqbA4 LYS 983 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 2rqbA4 LYS 983 HG2 0.12 -0.00 -0.03 -0.04 1.46 1.51 2rqbA4 LYS 983 HG3 0.18 -0.01 -0.52 -0.04 1.46 1.06 2rqbA4 LYS 983 HD2 0.12 0.05 -0.10 -0.04 1.69 1.71 2rqbA4 LYS 983 HD3 0.07 -0.01 -0.04 -0.04 1.68 1.66 2rqbA4 LYS 983 HE2 0.06 0.00 -0.06 -0.04 2.99 2.95 2rqbA4 LYS 983 HE3 0.10 0.05 -0.05 -0.04 2.99 3.04 2rqbA4 ILE 984 H -1.21 0.16 0.09 -0.55 8.25 6.74 2rqbA4 ILE 984 HA -0.76 0.04 0.28 -0.75 4.18 3.00 2rqbA4 ILE 984 HB -1.23 -0.07 -0.39 -0.04 1.89 0.16 2rqbA4 ILE 984 HG12 -1.32 0.04 -0.17 -0.04 1.49 -0.01 2rqbA4 ILE 984 HG13 -4.15 -0.01 -0.16 -0.04 1.21 -3.15 2rqbA4 ILE 984 HG23 -0.31 0.05 -0.76 -0.04 0.93 -0.14 2rqbA4 ILE 984 HD13 -0.64 0.03 -0.29 -0.04 0.88 -0.06 2rqbA4 ARG 985 H -0.22 0.05 -0.34 -0.55 8.46 7.40 2rqbA4 ARG 985 HA -0.09 0.20 0.58 -0.75 4.34 4.28 2rqbA4 ARG 985 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 2rqbA4 ARG 985 HB3 -0.07 -0.05 0.17 -0.04 1.80 1.80 2rqbA4 ARG 985 HG2 -0.07 -0.03 0.08 -0.04 1.67 1.61 2rqbA4 ARG 985 HG3 -0.01 0.03 -0.10 -0.04 1.67 1.55 2rqbA4 ARG 985 HD2 0.02 0.04 -0.07 -0.04 3.22 3.17 2rqbA4 ARG 985 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2rqbA4 ASN 986 H 0.05 0.44 -0.48 -0.55 8.53 8.00 2rqbA4 ASN 986 HA 0.04 0.16 0.99 -0.75 4.76 5.20 2rqbA4 ASN 986 HB2 0.34 0.06 0.21 -0.04 2.88 3.45 2rqbA4 ASN 986 HB3 0.17 -0.11 0.16 -0.04 2.79 2.97 2rqbA4 ASN 986 HD21 0.05 -0.09 -0.12 -0.04 7.03 6.83 2rqbA4 ASN 986 HD22 0.05 0.12 -0.10 -0.04 7.74 7.77 2rqbA4 PHE 987 H 0.08 0.22 -0.08 -0.55 8.34 8.00 2rqbA4 PHE 987 HA 0.02 0.10 1.12 -0.75 4.62 5.10 2rqbA4 PHE 987 HB2 -0.37 -0.10 0.04 -0.04 3.15 2.68 2rqbA4 PHE 987 HB3 -0.21 -0.09 0.20 -0.04 3.06 2.92 2rqbA4 PHE 987 HD2 -0.08 0.11 -0.05 -0.04 7.28 7.21 2rqbA4 PHE 987 HE2 -0.35 -0.04 -0.04 -0.04 7.38 6.91 2rqbA4 PHE 987 HZ -1.42 -0.03 -0.11 -0.04 7.32 5.72 2rqbA4 VAL 988 H 0.19 0.14 0.29 -0.55 8.24 8.31 2rqbA4 VAL 988 HA 0.03 0.19 0.84 -0.75 4.13 4.43 2rqbA4 VAL 988 HB 0.07 -0.09 -0.22 -0.04 2.12 1.84 2rqbA4 VAL 988 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2rqbA4 VAL 988 HG23 0.03 0.10 -0.60 -0.04 0.95 0.44 2rqbA4 VAL 989 H 0.07 0.64 0.32 -0.55 8.24 8.72 2rqbA4 VAL 989 HA 0.12 0.47 1.18 -0.75 4.13 5.15 2rqbA4 VAL 989 HB 0.20 0.03 0.17 -0.04 2.12 2.47 2rqbA4 VAL 989 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 2rqbA4 VAL 989 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.80 2rqbA4 VAL 990 H 0.03 0.36 0.26 -0.55 8.24 8.34 2rqbA4 VAL 990 HA 0.07 0.17 1.20 -0.75 4.13 4.81 2rqbA4 VAL 990 HB 0.05 -0.06 0.05 -0.04 2.12 2.13 2rqbA4 VAL 990 HG13 0.06 0.05 -0.16 -0.04 0.97 0.88 2rqbA4 VAL 990 HG23 0.06 0.01 -0.14 -0.04 0.95 0.83 2rqbA4 PHE 991 H 0.26 0.37 0.24 -0.55 8.34 8.66 2rqbA4 PHE 991 HA 0.07 0.04 0.63 -0.75 4.62 4.60 2rqbA4 PHE 991 HB2 0.05 0.11 0.17 -0.04 3.15 3.45 2rqbA4 PHE 991 HB3 0.05 -0.15 -0.01 -0.04 3.06 2.91 2rqbA4 PHE 991 HD2 0.08 -0.04 -0.04 -0.04 7.28 7.23 2rqbA4 PHE 991 HE2 0.15 0.08 -0.01 -0.04 7.38 7.56 2rqbA4 PHE 991 HZ 0.17 0.01 -0.04 -0.04 7.32 7.42 2rqbA4 LYS 992 H 0.15 0.26 0.25 -0.55 8.42 8.53 2rqbA4 LYS 992 HA 0.08 0.15 0.60 -0.75 4.32 4.39 2rqbA4 LYS 992 HB2 0.04 0.19 0.17 -0.04 1.87 2.23 2rqbA4 LYS 992 HB3 0.06 -0.17 0.22 -0.04 1.79 1.85 2rqbA4 LYS 992 HG2 0.04 0.00 -0.11 -0.04 1.46 1.35 2rqbA4 LYS 992 HG3 0.03 -0.00 0.02 -0.04 1.46 1.47 2rqbA4 LYS 992 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2rqbA4 LYS 992 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2rqbA4 LYS 992 HE2 0.01 0.03 0.11 -0.04 2.99 3.10 2rqbA4 LYS 992 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 2rqbA4 ASN 993 H 0.15 -0.02 0.08 -0.55 8.53 8.19 2rqbA4 ASN 993 HA 0.05 0.04 0.30 -0.75 4.76 4.40 2rqbA4 ASN 993 HB2 0.11 -0.10 0.08 -0.04 2.88 2.94 2rqbA4 ASN 993 HB3 0.02 0.05 -0.12 -0.04 2.79 2.69 2rqbA4 ASN 993 HD21 0.06 0.05 0.09 -0.04 7.03 7.19 2rqbA4 ASN 993 HD22 0.02 -0.06 -0.20 -0.04 7.74 7.46 2rqbA4 ASN 994 H 0.09 0.04 -0.37 -0.55 8.53 7.74 2rqbA4 ASN 994 HA 0.02 0.25 0.94 -0.75 4.76 5.21 2rqbA4 ASN 994 HB2 -0.03 0.01 -0.14 -0.04 2.88 2.68 2rqbA4 ASN 994 HB3 -0.05 -0.08 -0.06 -0.04 2.79 2.56 2rqbA4 ASN 994 HD21 0.01 -0.03 0.10 -0.04 7.03 7.07 2rqbA4 ASN 994 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 2rqbA4 SER 995 H 0.03 0.15 0.05 -0.55 8.46 8.14 2rqbA4 SER 995 HA 0.06 0.16 0.40 -0.75 4.49 4.35 2rqbA4 SER 995 HB2 0.03 0.02 0.16 -0.04 3.95 4.11 2rqbA4 SER 995 HB3 0.02 -0.03 0.22 -0.04 3.93 4.11 2rqbA4 THR 996 H 0.12 0.59 0.56 -0.55 8.28 8.99 2rqbA4 THR 996 HA 0.06 0.11 0.67 -0.75 4.39 4.48 2rqbA4 THR 996 HB 0.12 -0.07 -0.08 -0.04 4.32 4.25 2rqbA4 THR 996 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 2rqbA4 LYS 997 H 0.08 0.23 0.13 -0.55 8.42 8.31 2rqbA4 LYS 997 HA 0.12 0.15 1.12 -0.75 4.32 4.95 2rqbA4 LYS 997 HB2 0.06 0.04 -0.03 -0.04 1.87 1.90 2rqbA4 LYS 997 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 2rqbA4 LYS 997 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 2rqbA4 LYS 997 HG3 0.04 0.07 -0.36 -0.04 1.46 1.17 2rqbA4 LYS 997 HD2 0.02 0.03 -0.12 -0.04 1.69 1.58 2rqbA4 LYS 997 HD3 0.04 -0.03 -0.15 -0.04 1.68 1.50 2rqbA4 LYS 997 HE2 0.03 0.04 -0.06 -0.04 2.99 2.96 2rqbA4 LYS 997 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.89 2rqbA4 LYS 998 H 0.14 0.64 0.35 -0.55 8.42 9.00 2rqbA4 LYS 998 HA -0.05 0.15 0.96 -0.75 4.32 4.63 2rqbA4 LYS 998 HB2 0.39 -0.01 0.09 -0.04 1.87 2.29 2rqbA4 LYS 998 HB3 -0.27 -0.02 -0.06 -0.04 1.79 1.39 2rqbA4 LYS 998 HG2 0.24 -0.01 -0.05 -0.04 1.46 1.60 2rqbA4 LYS 998 HG3 -0.07 0.04 0.00 -0.04 1.46 1.39 2rqbA4 LYS 998 HD2 0.08 0.13 -0.76 -0.04 1.69 1.10 2rqbA4 LYS 998 HD3 0.27 -0.05 -0.25 -0.04 1.68 1.62 2rqbA4 LYS 998 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.84 2rqbA4 LYS 998 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2rqbA4 GLN 999 H -0.19 0.22 0.15 -0.55 8.47 8.11 2rqbA4 GLN 999 HA -0.05 0.08 1.07 -0.75 4.36 4.70 2rqbA4 GLN 999 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.07 2rqbA4 GLN 999 HB3 -0.09 -0.02 0.18 -0.04 2.02 2.05 2rqbA4 GLN 999 HG2 -0.05 0.10 -0.03 -0.04 2.40 2.38 2rqbA4 GLN 999 HG3 -0.03 0.06 0.14 -0.04 2.39 2.52 2rqbA4 GLN 999 HE21 -0.01 0.11 -0.11 -0.04 6.97 6.92 2rqbA4 GLN 999 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.59 2rqbA4 TYR 1000 H 0.06 0.13 0.07 -0.55 8.29 8.00 2rqbA4 TYR 1000 HA -0.08 0.19 0.74 -0.75 4.56 4.66 2rqbA4 TYR 1000 HB2 -0.23 0.02 -0.09 -0.04 3.06 2.71 2rqbA4 TYR 1000 HB3 -0.19 -0.15 0.07 -0.04 2.98 2.67 2rqbA4 TYR 1000 HD2 -0.07 0.00 -0.09 -0.04 7.15 6.95 2rqbA4 TYR 1000 HE2 0.05 0.04 -0.10 -0.04 6.85 6.80 2rqbA4 LYS 1001 H 0.01 -0.04 0.12 -0.55 8.42 7.96 2rqbA4 LYS 1001 HA -0.12 0.28 0.65 -0.75 4.32 4.38 2rqbA4 LYS 1001 HB2 -0.06 0.00 0.02 -0.04 1.87 1.78 2rqbA4 LYS 1001 HB3 -0.05 0.14 -0.11 -0.04 1.79 1.73 2rqbA4 LYS 1001 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.46 2rqbA4 LYS 1001 HG3 -0.05 -0.08 0.05 -0.04 1.46 1.33 2rqbA4 LYS 1001 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 2rqbA4 LYS 1001 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.65 2rqbA4 LYS 1001 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2rqbA4 LYS 1001 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2rqbA4 LYS 1002 H -0.12 0.09 0.19 -0.55 8.42 8.03 2rqbA4 LYS 1002 HA -0.35 0.21 1.01 -0.75 4.32 4.44 2rqbA4 LYS 1002 HB2 -0.08 0.04 0.07 -0.04 1.87 1.87 2rqbA4 LYS 1002 HB3 -0.08 -0.06 0.08 -0.04 1.79 1.69 2rqbA4 LYS 1002 HG2 -0.07 -0.01 -0.22 -0.04 1.46 1.12 2rqbA4 LYS 1002 HG3 -0.03 0.08 -0.01 -0.04 1.46 1.46 2rqbA4 LYS 1002 HD2 -0.04 -0.10 0.16 -0.04 1.69 1.67 2rqbA4 LYS 1002 HD3 -0.12 0.14 0.09 -0.04 1.68 1.74 2rqbA4 LYS 1002 HE2 0.01 0.03 0.04 -0.04 2.99 3.04 2rqbA4 LYS 1002 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 2rqbA4 TRP 1003 H -0.29 0.23 0.18 -0.55 7.97 7.54 2rqbA4 TRP 1003 HA -0.47 0.10 0.41 -0.75 4.62 3.90 2rqbA4 TRP 1003 HB2 -1.03 0.03 0.05 -0.04 3.23 2.23 2rqbA4 TRP 1003 HB3 -1.20 0.10 0.01 -0.04 3.23 2.11 2rqbA4 TRP 1003 HD1 -0.34 0.01 0.14 -0.04 7.22 6.98 2rqbA4 TRP 1003 HE1 -0.20 0.47 0.18 -0.04 10.20 10.61 2rqbA4 TRP 1003 HE3 -0.56 0.03 -0.07 -0.04 7.59 6.95 2rqbA4 TRP 1003 HZ2 -0.44 -0.10 -0.63 -0.04 7.44 6.24 2rqbA4 TRP 1003 HZ3 -2.28 0.02 -0.16 -0.04 7.13 4.67 2rqbA4 TRP 1003 HH2 -1.07 0.02 -0.20 -0.04 7.19 5.90 2rqbA4 VAL 1004 H -0.05 0.03 -0.13 -0.55 8.24 7.54 2rqbA4 VAL 1004 HA -0.04 0.14 0.24 -0.75 4.13 3.72 2rqbA4 VAL 1004 HB -0.00 0.05 0.05 -0.04 2.12 2.17 2rqbA4 VAL 1004 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.82 2rqbA4 VAL 1004 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.83 2rqbA4 GLU 1005 H -0.14 0.08 -0.96 -0.55 8.60 7.04 2rqbA4 GLU 1005 HA -0.02 0.07 0.36 -0.75 4.29 3.94 2rqbA4 GLU 1005 HB2 -0.16 0.08 0.09 -0.04 2.09 2.07 2rqbA4 GLU 1005 HB3 0.19 -0.00 0.03 -0.04 1.99 2.17 2rqbA4 GLU 1005 HG2 -0.05 -0.13 -0.01 -0.04 2.34 2.11 2rqbA4 GLU 1005 HG3 0.02 -0.36 0.15 -0.04 2.34 2.10 2rqbA4 LEU 1006 H -0.32 0.28 -0.06 -0.55 8.37 7.72 2rqbA4 LEU 1006 HA -0.48 -0.02 0.37 -0.75 4.35 3.46 2rqbA4 LEU 1006 HB2 -0.27 -0.08 0.18 -0.04 1.64 1.44 2rqbA4 LEU 1006 HB3 -0.17 0.10 0.12 -0.04 1.64 1.64 2rqbA4 LEU 1006 HG 0.17 -0.07 -0.06 -0.04 1.64 1.64 2rqbA4 LEU 1006 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 2rqbA4 LEU 1006 HD23 0.38 -0.02 -0.07 -0.04 0.89 1.14 2rqbA4 PRO 1007 HA 0.04 0.16 0.44 -0.51 4.44 4.56 2rqbA4 PRO 1007 HB2 0.10 -0.07 0.07 -0.04 2.28 2.34 2rqbA4 PRO 1007 HB3 0.07 0.04 0.13 -0.04 2.02 2.22 2rqbA4 PRO 1007 HG2 0.21 -0.04 0.01 -0.04 2.03 2.17 2rqbA4 PRO 1007 HG3 0.17 0.02 0.08 -0.04 2.03 2.26 2rqbA4 PRO 1007 HD2 0.03 -0.03 0.16 -0.04 3.68 3.79 2rqbA4 PRO 1007 HD3 -0.12 0.23 0.20 -0.04 3.65 3.92 2rqbA4 ILE 1008 H 0.11 -0.03 -0.66 -0.55 8.25 7.12 2rqbA4 ILE 1008 HA 0.14 0.03 0.66 -0.75 4.18 4.27 2rqbA4 ILE 1008 HB 0.26 -0.06 -0.09 -0.04 1.89 1.96 2rqbA4 ILE 1008 HG12 0.19 -0.06 -0.12 -0.04 1.49 1.46 2rqbA4 ILE 1008 HG13 0.18 -0.20 -0.08 -0.04 1.21 1.07 2rqbA4 ILE 1008 HG23 0.12 0.01 -0.50 -0.04 0.93 0.53 2rqbA4 ILE 1008 HD13 0.26 0.01 -0.22 -0.04 0.88 0.89 2rqbA4 THR 1009 H 0.11 0.18 0.19 -0.55 8.28 8.21 2rqbA4 THR 1009 HA 0.17 0.08 0.47 -0.75 4.39 4.36 2rqbA4 THR 1009 HB 0.06 -0.01 0.17 -0.04 4.32 4.49 2rqbA4 THR 1009 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2rqbA4 PHE 1010 H 0.24 0.16 0.19 -0.55 8.34 8.38 2rqbA4 PHE 1010 HA -0.03 0.18 0.87 -0.75 4.62 4.89 2rqbA4 PHE 1010 HB2 -0.01 -0.04 0.02 -0.04 3.15 3.08 2rqbA4 PHE 1010 HB3 -0.09 0.04 -0.05 -0.04 3.06 2.92 2rqbA4 PHE 1010 HD2 -0.03 0.03 -0.54 -0.04 7.28 6.70 2rqbA4 PHE 1010 HE2 0.15 -0.06 -0.14 -0.04 7.38 7.29 2rqbA4 PHE 1010 HZ 0.46 -0.10 -0.09 -0.04 7.32 7.55 2rqbA4 PRO 1011 HA -0.00 0.13 0.49 -0.51 4.44 4.55 2rqbA4 PRO 1011 HB2 0.04 -0.10 0.15 -0.04 2.28 2.34 2rqbA4 PRO 1011 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 2rqbA4 PRO 1011 HG2 -0.13 0.09 0.18 -0.04 2.03 2.13 2rqbA4 PRO 1011 HG3 -0.21 0.11 0.16 -0.04 2.03 2.04 2rqbA4 PRO 1011 HD2 -0.00 0.08 0.07 -0.04 3.68 3.78 2rqbA4 PRO 1011 HD3 -0.29 0.14 0.18 -0.04 3.65 3.65 2rqbA4 ASN 1012 H 0.02 0.23 0.10 -0.55 8.53 8.34 2rqbA4 ASN 1012 HA -0.03 0.06 0.73 -0.75 4.76 4.77 2rqbA4 ASN 1012 HB2 -0.02 -0.00 0.12 -0.04 2.88 2.94 2rqbA4 ASN 1012 HB3 -0.02 -0.07 0.00 -0.04 2.79 2.66 2rqbA4 ASN 1012 HD21 -0.00 0.09 -0.07 -0.04 7.03 7.00 2rqbA4 ASN 1012 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 2rqbA4 LEU 1013 H -0.07 0.57 0.30 -0.55 8.37 8.62 2rqbA4 LEU 1013 HA -0.14 0.13 1.10 -0.75 4.35 4.69 2rqbA4 LEU 1013 HB2 -0.22 -0.11 0.07 -0.04 1.64 1.34 2rqbA4 LEU 1013 HB3 -0.31 0.03 0.17 -0.04 1.64 1.49 2rqbA4 LEU 1013 HG -0.65 0.00 0.06 -0.04 1.64 1.01 2rqbA4 LEU 1013 HD13 -0.75 -0.00 0.01 -0.04 0.93 0.14 2rqbA4 LEU 1013 HD23 -0.23 0.07 0.08 -0.04 0.89 0.78 2rqbA4 ASP 1014 H -0.10 0.13 0.15 -0.55 8.40 8.04 2rqbA4 ASP 1014 HA -0.10 0.14 0.74 -0.75 4.63 4.66 2rqbA4 ASP 1014 HB2 -0.02 0.05 0.09 -0.04 2.71 2.78 2rqbA4 ASP 1014 HB3 0.04 -0.19 0.18 -0.04 2.70 2.68 2rqbA4 TYR 1015 H 0.15 0.09 0.18 -0.55 8.29 8.16 2rqbA4 TYR 1015 HA -0.03 0.22 0.69 -0.75 4.56 4.69 2rqbA4 TYR 1015 HB2 0.01 -0.07 0.21 -0.04 3.06 3.17 2rqbA4 TYR 1015 HB3 0.06 0.09 -0.01 -0.04 2.98 3.08 2rqbA4 TYR 1015 HD2 -0.08 -0.01 -0.00 -0.04 7.15 7.02 2rqbA4 TYR 1015 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.75 2rqbA4 SER 1016 H 0.19 0.04 0.13 -0.55 8.46 8.28 2rqbA4 SER 1016 HA 0.22 0.12 0.32 -0.75 4.49 4.40 2rqbA4 SER 1016 HB2 0.10 -0.06 0.14 -0.04 3.95 4.08 2rqbA4 SER 1016 HB3 0.06 0.01 -0.05 -0.04 3.93 3.91 2rqbA4 GLU 1017 H 0.02 -0.16 -1.00 -0.55 8.60 6.91 2rqbA4 GLU 1017 HA -0.02 -0.02 0.26 -0.75 4.29 3.76 2rqbA4 GLU 1017 HB2 -0.09 0.18 -0.03 -0.04 2.09 2.11 2rqbA4 GLU 1017 HB3 -0.09 0.00 -0.02 -0.04 1.99 1.84 2rqbA4 GLU 1017 HG2 -0.03 -0.13 -0.05 -0.04 2.34 2.08 2rqbA4 GLU 1017 HG3 -0.10 -0.12 0.07 -0.04 2.34 2.15 2rqbA4 CYS 1018 H -0.05 0.55 -0.07 -0.55 8.50 8.38 2rqbA4 CYS 1018 HA -0.11 0.14 0.82 -0.75 4.58 4.69 2rqbA4 CYS 1018 HB2 -0.31 -0.02 0.05 -0.04 2.97 2.65 2rqbA4 CYS 1018 HB3 -0.20 -0.09 0.14 -0.04 2.97 2.78 2rqbA4 CYS 1019 H -0.15 0.14 0.15 -0.55 8.50 8.10 2rqbA4 CYS 1019 HA -0.07 0.23 0.87 -0.75 4.58 4.84 2rqbA4 CYS 1019 HB2 -0.00 0.13 -0.09 -0.04 2.97 2.97 2rqbA4 CYS 1019 HB3 -0.03 0.01 0.07 -0.04 2.97 2.99 2rqbA4 LEU 1020 H -0.37 0.09 -0.00 -0.55 8.37 7.54 2rqbA4 LEU 1020 HA -0.09 0.13 0.41 -0.75 4.35 4.04 2rqbA4 LEU 1020 HB2 -0.24 0.01 -0.01 -0.04 1.64 1.36 2rqbA4 LEU 1020 HB3 -0.08 0.09 0.05 -0.04 1.64 1.66 2rqbA4 LEU 1020 HG -0.22 -0.04 0.08 -0.04 1.64 1.41 2rqbA4 LEU 1020 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 2rqbA4 LEU 1020 HD23 -0.10 -0.05 0.05 -0.04 0.89 0.75 2rqbA4 PHE 1021 H -0.75 0.02 -0.39 -0.55 8.34 6.66 2rqbA4 PHE 1021 HA 0.05 0.08 0.18 -0.75 4.62 4.18 2rqbA4 PHE 1021 HB2 0.04 0.00 -0.13 -0.04 3.15 3.03 2rqbA4 PHE 1021 HB3 0.04 0.02 -0.02 -0.04 3.06 3.06 2rqbA4 PHE 1021 HD2 0.10 0.06 -0.07 -0.04 7.28 7.33 2rqbA4 PHE 1021 HE2 0.21 0.02 -0.11 -0.04 7.38 7.45 2rqbA4 PHE 1021 HZ 0.04 -0.07 -0.09 -0.04 7.32 7.17 2rqbA4 SER 1022 H 0.08 0.37 -0.78 -0.55 8.46 7.58 2rqbA4 SER 1022 HA 0.08 -0.14 0.36 -0.75 4.49 4.03 2rqbA4 SER 1022 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 2rqbA4 SER 1022 HB3 0.02 0.12 0.19 -0.04 3.93 4.22 2rqbA4 ASP 1023 H 0.05 0.02 0.28 -0.55 8.40 8.21 2rqbA4 ASP 1023 HA 0.04 0.25 1.00 -0.75 4.63 5.16 2rqbA4 ASP 1023 HB2 0.06 0.22 0.07 -0.04 2.71 3.02 2rqbA4 ASP 1023 HB3 0.03 -0.10 0.12 -0.04 2.70 2.71 2rqbA4 GLU 1024 H 0.03 -0.00 -0.03 -0.55 8.60 8.05 2rqbA4 GLU 1024 HA 0.02 0.06 0.35 -0.75 4.29 3.96 2rqbA4 GLU 1024 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 2rqbA4 GLU 1024 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 2rqbA4 GLU 1024 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 2rqbA4 GLU 1024 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2rqbA4 ASP 1025 H 0.01 0.10 0.07 -0.55 8.40 8.03 2rqbA4 ASP 1025 HA 0.01 0.19 0.25 -0.75 4.63 4.33 2rqbA4 ASP 1025 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 2rqbA4 ASP 1025 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74