============================================================================= 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 18.612 -2.791 -3.596 -99.200 -91.000 PHE 15 1.000 12.934 -21.800 -1.589 -99.200 -91.000 HIS 31 0.900 23.919 -24.204 3.265 -99.200 -91.000 HIS 37 0.900 23.641 -31.734 -9.531 -99.200 -91.000 HIS 38 0.900 20.100 -24.483 -7.612 -99.200 -91.000 PHE 45 1.000 12.587 -30.074 3.110 -99.200 -91.000 TYR 49 0.840 12.315 -35.176 3.948 -99.200 -91.000 TYR 64 0.840 25.056 -37.097 -7.582 -99.200 -91.000 TRP 78 1.040 7.083 -30.128 -0.445 -99.200 -91.000 TRP6 78 1.020 7.488 -30.149 1.868 -99.200 -91.000 HIS 84 0.900 28.871 -37.092 -1.663 -99.200 -91.000 PHE 97 1.000 8.967 -27.218 -2.001 -99.200 -91.000 PHE 101 1.000 9.307 -12.612 -5.126 -99.200 -91.000 TYR 110 0.840 9.660 -17.402 -9.561 -99.200 -91.000 TRP 113 1.040 15.110 -25.278 -7.289 -99.200 -91.000 TRP6 113 1.020 13.984 -24.689 -5.314 -99.200 -91.000 PHE 120 1.000 18.198 -19.624 -4.245 -99.200 -91.000 TYR 125 0.840 28.392 -31.842 -1.446 -99.200 -91.000 PHE 131 1.000 31.516 -35.856 4.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqbA7 GLY 891 HA2 -0.01 0.01 0.20 -0.51 4.01 3.71 2rqbA7 GLY 891 HA3 -0.01 -0.04 0.15 -0.51 4.01 3.61 2rqbA7 PRO 892 HA -0.02 0.12 0.50 -0.51 4.44 4.53 2rqbA7 PRO 892 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 2rqbA7 PRO 892 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2rqbA7 PRO 892 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.99 2rqbA7 PRO 892 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.02 2rqbA7 PRO 892 HD2 -0.01 0.14 0.17 -0.04 3.68 3.93 2rqbA7 PRO 892 HD3 -0.01 0.05 0.16 -0.04 3.65 3.81 2rqbA7 LEU 893 H -0.02 0.14 -0.32 -0.55 8.37 7.62 2rqbA7 LEU 893 HA -0.04 -0.09 0.30 -0.75 4.35 3.77 2rqbA7 LEU 893 HB2 -0.02 0.09 -0.06 -0.04 1.64 1.61 2rqbA7 LEU 893 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2rqbA7 LEU 893 HG -0.01 0.15 0.01 -0.04 1.64 1.74 2rqbA7 LEU 893 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2rqbA7 LEU 893 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.79 2rqbA7 GLY 894 H -0.07 -0.04 0.06 -0.55 8.43 7.84 2rqbA7 GLY 894 HA2 -0.07 -0.15 0.35 -0.51 4.01 3.62 2rqbA7 GLY 894 HA3 -0.07 0.29 0.74 -0.51 4.01 4.46 2rqbA7 SER 895 H -0.17 -0.06 0.06 -0.55 8.46 7.74 2rqbA7 SER 895 HA -0.21 0.34 1.03 -0.75 4.49 4.90 2rqbA7 SER 895 HB2 -0.40 0.05 0.00 -0.04 3.95 3.56 2rqbA7 SER 895 HB3 -0.82 -0.20 0.21 -0.04 3.93 3.08 2rqbA7 TYR 896 H -0.43 -0.05 0.17 -0.55 8.29 7.43 2rqbA7 TYR 896 HA 0.01 0.31 0.80 -0.75 4.56 4.92 2rqbA7 TYR 896 HB2 0.02 -0.27 0.20 -0.04 3.06 2.97 2rqbA7 TYR 896 HB3 0.02 0.10 0.05 -0.04 2.98 3.11 2rqbA7 TYR 896 HD2 0.01 0.03 -0.02 -0.04 7.15 7.12 2rqbA7 TYR 896 HE2 0.00 0.04 -0.01 -0.04 6.85 6.85 2rqbA7 LYS 897 H 0.16 -0.01 0.16 -0.55 8.42 8.17 2rqbA7 LYS 897 HA 0.11 -0.07 0.33 -0.75 4.32 3.93 2rqbA7 LYS 897 HB2 -0.03 -0.04 -0.23 -0.04 1.87 1.53 2rqbA7 LYS 897 HB3 -0.02 0.33 0.04 -0.04 1.79 2.10 2rqbA7 LYS 897 HG2 0.05 -0.01 0.09 -0.04 1.46 1.55 2rqbA7 LYS 897 HG3 0.04 -0.13 -0.05 -0.04 1.46 1.27 2rqbA7 LYS 897 HD2 -0.87 -0.08 -0.08 -0.04 1.69 0.61 2rqbA7 LYS 897 HD3 -0.25 0.10 -0.10 -0.04 1.68 1.39 2rqbA7 LYS 897 HE2 -0.35 0.06 -0.04 -0.04 2.99 2.61 2rqbA7 LYS 897 HE3 -0.15 0.11 -0.01 -0.04 2.99 2.90 2rqbA7 ASN 898 H 0.15 -0.02 -0.09 -0.55 8.53 8.03 2rqbA7 ASN 898 HA 0.13 0.33 0.84 -0.75 4.76 5.31 2rqbA7 ASN 898 HB2 0.10 0.17 -0.11 -0.04 2.88 2.99 2rqbA7 ASN 898 HB3 0.07 -0.07 0.00 -0.04 2.79 2.75 2rqbA7 ASN 898 HD21 0.10 0.31 0.23 -0.04 7.03 7.63 2rqbA7 ASN 898 HD22 0.09 -0.01 0.17 -0.04 7.74 7.95 2rqbA7 ASN 899 H 0.11 0.02 -0.09 -0.55 8.53 8.03 2rqbA7 ASN 899 HA 0.01 0.39 0.94 -0.75 4.76 5.34 2rqbA7 ASN 899 HB2 0.07 -0.06 0.15 -0.04 2.88 3.00 2rqbA7 ASN 899 HB3 0.02 -0.19 0.06 -0.04 2.79 2.64 2rqbA7 ASN 899 HD21 0.04 -0.04 0.02 -0.04 7.03 7.02 2rqbA7 ASN 899 HD22 0.01 0.08 0.01 -0.04 7.74 7.81 2rqbA7 PRO 900 HA -0.11 0.09 0.44 -0.51 4.44 4.35 2rqbA7 PRO 900 HB2 -0.43 -0.14 -0.49 -0.04 2.28 1.17 2rqbA7 PRO 900 HB3 -0.55 0.12 -0.14 -0.04 2.02 1.41 2rqbA7 PRO 900 HG2 -0.24 -0.01 -0.00 -0.04 2.03 1.74 2rqbA7 PRO 900 HG3 -0.30 0.42 0.08 -0.04 2.03 2.19 2rqbA7 PRO 900 HD2 -0.08 0.02 0.22 -0.04 3.68 3.80 2rqbA7 PRO 900 HD3 -0.06 0.43 0.32 -0.04 3.65 4.30 2rqbA7 SER 901 H -0.06 0.03 -0.54 -0.55 8.46 7.34 2rqbA7 SER 901 HA -0.12 0.12 0.66 -0.75 4.49 4.40 2rqbA7 SER 901 HB2 -0.06 0.00 0.05 -0.04 3.95 3.90 2rqbA7 SER 901 HB3 -0.03 0.01 -0.05 -0.04 3.93 3.82 2rqbA7 LEU 902 H -0.00 0.22 -0.17 -0.55 8.37 7.86 2rqbA7 LEU 902 HA 0.02 0.22 0.74 -0.75 4.35 4.57 2rqbA7 LEU 902 HB2 0.13 0.06 0.06 -0.04 1.64 1.86 2rqbA7 LEU 902 HB3 0.09 -0.10 0.12 -0.04 1.64 1.71 2rqbA7 LEU 902 HG 0.04 -0.12 0.00 -0.04 1.64 1.52 2rqbA7 LEU 902 HD13 0.09 -0.01 0.07 -0.04 0.93 1.04 2rqbA7 LEU 902 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 2rqbA7 ILE 903 H -0.04 0.03 -0.17 -0.55 8.25 7.53 2rqbA7 ILE 903 HA -0.13 0.46 0.98 -0.75 4.18 4.74 2rqbA7 ILE 903 HB -0.36 0.02 -0.03 -0.04 1.89 1.47 2rqbA7 ILE 903 HG12 -0.10 -0.04 0.04 -0.04 1.49 1.36 2rqbA7 ILE 903 HG13 0.06 0.01 -0.21 -0.04 1.21 1.03 2rqbA7 ILE 903 HG23 0.05 0.03 -0.13 -0.04 0.93 0.84 2rqbA7 ILE 903 HD13 0.06 0.03 -0.17 -0.04 0.88 0.76 2rqbA7 THR 904 H -0.06 0.27 0.33 -0.55 8.28 8.27 2rqbA7 THR 904 HA -0.24 -0.05 0.91 -0.75 4.39 4.26 2rqbA7 THR 904 HB 0.00 0.02 -0.06 -0.04 4.32 4.24 2rqbA7 THR 904 HG23 -0.10 0.03 -0.05 -0.04 1.22 1.06 2rqbA7 PHE 905 H -0.06 0.66 0.43 -0.55 8.34 8.81 2rqbA7 PHE 905 HA 0.06 0.46 1.06 -0.75 4.62 5.45 2rqbA7 PHE 905 HB2 -0.03 0.02 0.17 -0.04 3.15 3.26 2rqbA7 PHE 905 HB3 0.01 -0.00 0.04 -0.04 3.06 3.06 2rqbA7 PHE 905 HD2 -0.10 0.03 -0.49 -0.04 7.28 6.68 2rqbA7 PHE 905 HE2 -0.04 0.01 -0.19 -0.04 7.38 7.12 2rqbA7 PHE 905 HZ 0.44 0.06 -0.10 -0.04 7.32 7.68 2rqbA7 LEU 906 H 0.29 0.28 0.34 -0.55 8.37 8.74 2rqbA7 LEU 906 HA 0.17 0.31 0.71 -0.75 4.35 4.79 2rqbA7 LEU 906 HB2 0.10 0.08 -0.22 -0.04 1.64 1.56 2rqbA7 LEU 906 HB3 0.11 -0.06 -0.46 -0.04 1.64 1.19 2rqbA7 LEU 906 HG 0.13 -0.04 -0.64 -0.04 1.64 1.04 2rqbA7 LEU 906 HD13 0.07 0.02 -0.24 -0.04 0.93 0.74 2rqbA7 LEU 906 HD23 0.08 0.01 -0.37 -0.04 0.89 0.57 2rqbA7 CYS 907 H 0.12 -0.01 0.10 -0.55 8.50 8.17 2rqbA7 CYS 907 HA -0.10 0.25 0.82 -0.75 4.58 4.80 2rqbA7 CYS 907 HB2 0.55 0.13 0.17 -0.04 2.97 3.77 2rqbA7 CYS 907 HB3 0.18 -0.38 0.26 -0.04 2.97 2.99 2rqbA7 LYS 908 H -0.05 0.79 0.28 -0.55 8.42 8.88 2rqbA7 LYS 908 HA 0.02 0.08 0.07 -0.75 4.32 3.74 2rqbA7 LYS 908 HB2 0.01 0.10 -0.42 -0.04 1.87 1.51 2rqbA7 LYS 908 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2rqbA7 LYS 908 HG2 0.00 -0.09 -0.18 -0.04 1.46 1.16 2rqbA7 LYS 908 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 2rqbA7 LYS 908 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 2rqbA7 LYS 908 HD3 -0.00 0.12 -0.13 -0.04 1.68 1.64 2rqbA7 LYS 908 HE2 0.01 -0.00 0.17 -0.04 2.99 3.12 2rqbA7 LYS 908 HE3 0.00 -0.12 0.01 -0.04 2.99 2.84 2rqbA7 ASN 909 H 0.01 0.05 -0.08 -0.55 8.53 7.96 2rqbA7 ASN 909 HA -0.00 0.09 0.29 -0.75 4.76 4.38 2rqbA7 ASN 909 HB2 -0.03 -0.19 0.05 -0.04 2.88 2.67 2rqbA7 ASN 909 HB3 -0.02 0.03 -0.12 -0.04 2.79 2.64 2rqbA7 ASN 909 HD21 -0.05 -0.05 -0.20 -0.04 7.03 6.69 2rqbA7 ASN 909 HD22 -0.04 0.07 -0.11 -0.04 7.74 7.63 2rqbA7 CYS 910 H 0.03 -0.19 -0.39 -0.55 8.50 7.40 2rqbA7 CYS 910 HA 0.02 0.24 0.79 -0.75 4.58 4.88 2rqbA7 CYS 910 HB2 0.06 -0.26 0.22 -0.04 2.97 2.95 2rqbA7 CYS 910 HB3 0.04 0.07 0.08 -0.04 2.97 3.12 2rqbA7 SER 911 H 0.09 -0.27 0.20 -0.55 8.46 7.94 2rqbA7 SER 911 HA 0.08 0.06 0.28 -0.75 4.49 4.15 2rqbA7 SER 911 HB2 0.05 0.30 0.42 -0.04 3.95 4.68 2rqbA7 SER 911 HB3 0.05 -0.05 -0.29 -0.04 3.93 3.59 2rqbA7 VAL 912 H 0.16 -0.05 0.29 -0.55 8.24 8.08 2rqbA7 VAL 912 HA 0.10 0.23 0.82 -0.75 4.13 4.53 2rqbA7 VAL 912 HB 0.13 0.13 0.07 -0.04 2.12 2.41 2rqbA7 VAL 912 HG13 0.10 -0.00 0.02 -0.04 0.97 1.05 2rqbA7 VAL 912 HG23 0.32 0.00 -0.04 -0.04 0.95 1.19 2rqbA7 LEU 913 H 0.09 0.17 0.15 -0.55 8.37 8.24 2rqbA7 LEU 913 HA 0.11 0.28 0.56 -0.75 4.35 4.55 2rqbA7 LEU 913 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 2rqbA7 LEU 913 HB3 0.06 -0.01 0.16 -0.04 1.64 1.81 2rqbA7 LEU 913 HG 0.01 -0.00 -0.07 -0.04 1.64 1.54 2rqbA7 LEU 913 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2rqbA7 LEU 913 HD23 0.02 -0.06 -0.09 -0.04 0.89 0.71 2rqbA7 ALA 914 H 0.15 0.39 0.34 -0.55 8.40 8.73 2rqbA7 ALA 914 HA 0.18 0.12 0.60 -0.75 4.34 4.49 2rqbA7 ALA 914 HB3 -0.12 -0.01 -0.01 -0.04 1.41 1.23 2rqbA7 CYS 915 H 0.06 0.34 0.18 -0.55 8.50 8.54 2rqbA7 CYS 915 HA -0.04 0.08 0.30 -0.75 4.58 4.17 2rqbA7 CYS 915 HB2 -0.12 -0.07 -0.39 -0.04 2.97 2.35 2rqbA7 CYS 915 HB3 -0.24 0.10 -0.06 -0.04 2.97 2.72 2rqbA7 SER 916 H -0.25 0.16 0.15 -0.55 8.46 7.97 2rqbA7 SER 916 HA -0.46 0.10 1.00 -0.75 4.49 4.37 2rqbA7 SER 916 HB2 -0.29 -0.08 0.15 -0.04 3.95 3.69 2rqbA7 SER 916 HB3 -0.20 0.15 0.15 -0.04 3.93 3.99 2rqbA7 GLY 917 H -0.60 0.49 0.22 -0.55 8.43 8.00 2rqbA7 GLY 917 HA2 -0.87 0.07 0.33 -0.51 4.01 3.03 2rqbA7 GLY 917 HA3 -0.47 0.06 0.29 -0.51 4.01 3.37 2rqbA7 GLU 918 H -0.36 0.26 -0.16 -0.55 8.60 7.80 2rqbA7 GLU 918 HA -0.34 0.20 0.59 -0.75 4.29 3.99 2rqbA7 GLU 918 HB2 -0.17 0.03 0.02 -0.04 2.09 1.93 2rqbA7 GLU 918 HB3 -0.20 -0.14 -0.42 -0.04 1.99 1.19 2rqbA7 GLU 918 HG2 -0.14 -0.02 -0.04 -0.04 2.34 2.10 2rqbA7 GLU 918 HG3 -0.21 -0.09 -0.07 -0.04 2.34 1.93 2rqbA7 ASP 919 H -0.35 0.08 -0.54 -0.55 8.40 7.04 2rqbA7 ASP 919 HA -0.24 0.18 0.62 -0.75 4.63 4.43 2rqbA7 ASP 919 HB2 -0.24 -0.19 0.15 -0.04 2.71 2.39 2rqbA7 ASP 919 HB3 -0.20 -0.01 0.17 -0.04 2.70 2.63 2rqbA7 ILE 920 H -0.33 0.21 -0.81 -0.55 8.25 6.77 2rqbA7 ILE 920 HA -0.26 0.07 0.90 -0.75 4.18 4.15 2rqbA7 ILE 920 HB -0.11 0.16 -0.02 -0.04 1.89 1.87 2rqbA7 ILE 920 HG12 -0.33 0.00 -0.55 -0.04 1.49 0.57 2rqbA7 ILE 920 HG13 -0.22 -0.05 -0.19 -0.04 1.21 0.71 2rqbA7 ILE 920 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 2rqbA7 ILE 920 HD13 -0.22 -0.04 -0.12 -0.04 0.88 0.45 2rqbA7 HIS 921 H -0.07 0.26 0.28 -0.55 8.41 8.33 2rqbA7 HIS 921 HA -0.05 0.19 0.94 -0.75 4.63 4.96 2rqbA7 HIS 921 HB2 -0.04 -0.06 0.10 -0.04 3.26 3.22 2rqbA7 HIS 921 HB3 -0.05 0.04 0.06 -0.04 3.20 3.21 2rqbA7 HIS 921 HD2 -0.05 -0.03 0.01 -0.04 6.97 6.86 2rqbA7 HIS 921 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2rqbA7 VAL 922 H 0.05 0.05 0.15 -0.55 8.24 7.95 2rqbA7 VAL 922 HA -0.16 0.19 1.03 -0.75 4.13 4.44 2rqbA7 VAL 922 HB -0.02 0.21 -0.04 -0.04 2.12 2.22 2rqbA7 VAL 922 HG13 -0.25 -0.06 -0.14 -0.04 0.97 0.49 2rqbA7 VAL 922 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.67 2rqbA7 ILE 923 H -0.25 0.41 0.18 -0.55 8.25 8.03 2rqbA7 ILE 923 HA -0.25 0.27 1.06 -0.75 4.18 4.50 2rqbA7 ILE 923 HB -0.11 0.25 0.22 -0.04 1.89 2.21 2rqbA7 ILE 923 HG12 -0.18 0.08 -0.32 -0.04 1.49 1.02 2rqbA7 ILE 923 HG13 -0.13 -0.04 -0.07 -0.04 1.21 0.93 2rqbA7 ILE 923 HG23 -0.22 -0.03 -0.06 -0.04 0.93 0.58 2rqbA7 ILE 923 HD13 -1.16 -0.04 0.12 -0.04 0.88 -0.24 2rqbA7 GLU 924 H -0.19 0.22 0.08 -0.55 8.60 8.16 2rqbA7 GLU 924 HA -0.13 0.08 0.29 -0.75 4.29 3.78 2rqbA7 GLU 924 HB2 -0.16 0.07 -0.07 -0.04 2.09 1.89 2rqbA7 GLU 924 HB3 -0.12 0.08 0.18 -0.04 1.99 2.09 2rqbA7 GLU 924 HG2 -0.12 0.03 0.06 -0.04 2.34 2.27 2rqbA7 GLU 924 HG3 -0.18 -0.09 -0.06 -0.04 2.34 1.96 2rqbA7 LYS 925 H -0.18 -0.00 -0.59 -0.55 8.42 7.09 2rqbA7 LYS 925 HA -0.27 -0.00 0.13 -0.75 4.32 3.42 2rqbA7 LYS 925 HB2 -0.09 0.11 -0.05 -0.04 1.87 1.80 2rqbA7 LYS 925 HB3 -0.08 0.05 0.09 -0.04 1.79 1.81 2rqbA7 LYS 925 HG2 -0.05 0.08 -0.07 -0.04 1.46 1.37 2rqbA7 LYS 925 HG3 -0.10 -0.02 -0.07 -0.04 1.46 1.24 2rqbA7 LYS 925 HD2 -0.10 -0.31 -0.31 -0.04 1.69 0.92 2rqbA7 LYS 925 HD3 -0.08 0.15 -0.40 -0.04 1.68 1.32 2rqbA7 LYS 925 HE2 -0.04 0.06 -0.08 -0.04 2.99 2.89 2rqbA7 LYS 925 HE3 -0.06 -0.00 -0.08 -0.04 2.99 2.81 2rqbA7 MET 926 H -0.25 0.38 -0.56 -0.55 8.47 7.49 2rqbA7 MET 926 HA -0.14 0.20 0.99 -0.75 4.52 4.82 2rqbA7 MET 926 HB2 -0.30 -0.06 0.06 -0.04 2.15 1.82 2rqbA7 MET 926 HB3 -0.20 0.20 -0.01 -0.04 2.03 1.99 2rqbA7 MET 926 HG2 -0.27 0.14 0.09 -0.04 2.63 2.54 2rqbA7 MET 926 HG3 -0.91 -0.02 -0.26 -0.04 2.56 1.32 2rqbA7 MET 926 HE3 -0.34 -0.01 -0.04 -0.04 2.10 1.67 2rqbA7 HIS 927 H -0.21 0.49 0.19 -0.55 8.41 8.35 2rqbA7 HIS 927 HA -0.04 0.21 0.99 -0.75 4.63 5.03 2rqbA7 HIS 927 HB2 -0.10 -0.03 0.11 -0.04 3.26 3.20 2rqbA7 HIS 927 HB3 -0.10 0.02 -0.07 -0.04 3.20 3.00 2rqbA7 HIS 927 HD2 -0.03 0.12 0.03 -0.04 6.97 7.04 2rqbA7 HIS 927 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 2rqbA7 HIS 928 H 0.17 0.22 0.06 -0.55 8.41 8.32 2rqbA7 HIS 928 HA -0.20 0.09 0.87 -0.75 4.63 4.64 2rqbA7 HIS 928 HB2 -0.78 -0.02 0.16 -0.04 3.26 2.58 2rqbA7 HIS 928 HB3 -0.65 0.10 0.01 -0.04 3.20 2.62 2rqbA7 HIS 928 HD2 -0.09 0.06 -0.11 -0.04 6.97 6.79 2rqbA7 HIS 928 HE1 -0.26 0.10 -0.14 -0.04 7.75 7.41 2rqbA7 VAL 929 H -0.09 0.27 0.19 -0.55 8.24 8.06 2rqbA7 VAL 929 HA -0.12 0.24 0.82 -0.75 4.13 4.33 2rqbA7 VAL 929 HB 0.00 -0.01 -0.18 -0.04 2.12 1.88 2rqbA7 VAL 929 HG13 -0.01 -0.01 -0.37 -0.04 0.97 0.54 2rqbA7 VAL 929 HG23 0.05 0.01 -0.11 -0.04 0.95 0.85 2rqbA7 ASN 930 H -0.14 0.65 0.18 -0.55 8.53 8.68 2rqbA7 ASN 930 HA -0.19 0.08 0.88 -0.75 4.76 4.78 2rqbA7 ASN 930 HB2 -0.45 -0.01 0.06 -0.04 2.88 2.44 2rqbA7 ASN 930 HB3 -0.39 0.09 0.27 -0.04 2.79 2.73 2rqbA7 ASN 930 HD21 -0.63 -0.01 -0.08 -0.04 7.03 6.27 2rqbA7 ASN 930 HD22 -0.55 0.01 -0.07 -0.04 7.74 7.09 2rqbA7 MET 931 H -0.02 0.19 0.08 -0.55 8.47 8.17 2rqbA7 MET 931 HA 0.07 0.21 0.58 -0.75 4.52 4.62 2rqbA7 MET 931 HB2 0.26 -0.02 0.12 -0.04 2.15 2.47 2rqbA7 MET 931 HB3 0.18 0.01 0.22 -0.04 2.03 2.40 2rqbA7 MET 931 HG2 0.10 0.09 0.00 -0.04 2.63 2.78 2rqbA7 MET 931 HG3 0.11 -0.04 -0.14 -0.04 2.56 2.44 2rqbA7 MET 931 HE3 0.22 -0.00 -0.10 -0.04 2.10 2.18 2rqbA7 THR 932 H 0.01 0.38 -0.62 -0.55 8.28 7.50 2rqbA7 THR 932 HA 0.04 0.25 0.95 -0.75 4.39 4.88 2rqbA7 THR 932 HB 0.12 -0.08 0.06 -0.04 4.32 4.37 2rqbA7 THR 932 HG23 0.01 0.04 0.08 -0.04 1.22 1.30 2rqbA7 PRO 933 HA 0.14 0.17 0.56 -0.51 4.44 4.80 2rqbA7 PRO 933 HB2 0.06 0.05 0.01 -0.04 2.28 2.35 2rqbA7 PRO 933 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 2rqbA7 PRO 933 HG2 0.05 0.02 0.14 -0.04 2.03 2.19 2rqbA7 PRO 933 HG3 0.05 0.10 0.10 -0.04 2.03 2.25 2rqbA7 PRO 933 HD2 0.05 0.04 0.29 -0.04 3.68 4.02 2rqbA7 PRO 933 HD3 0.06 0.38 0.31 -0.04 3.65 4.35 2rqbA7 GLU 934 H 0.09 0.20 0.07 -0.55 8.60 8.40 2rqbA7 GLU 934 HA 0.06 0.12 0.38 -0.75 4.29 4.11 2rqbA7 GLU 934 HB2 0.07 0.06 0.06 -0.04 2.09 2.23 2rqbA7 GLU 934 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 2rqbA7 GLU 934 HG2 0.10 -0.18 0.06 -0.04 2.34 2.27 2rqbA7 GLU 934 HG3 0.11 0.11 -0.14 -0.04 2.34 2.38 2rqbA7 PHE 935 H 0.28 0.05 -0.64 -0.55 8.34 7.47 2rqbA7 PHE 935 HA 0.16 0.15 0.42 -0.75 4.62 4.59 2rqbA7 PHE 935 HB2 0.08 0.01 0.04 -0.04 3.15 3.24 2rqbA7 PHE 935 HB3 0.14 0.31 -0.01 -0.04 3.06 3.46 2rqbA7 PHE 935 HD2 0.18 0.17 -0.10 -0.04 7.28 7.49 2rqbA7 PHE 935 HE2 -0.27 -0.04 -0.13 -0.04 7.38 6.90 2rqbA7 PHE 935 HZ 0.36 -0.06 -0.18 -0.04 7.32 7.41 2rqbA7 LYS 936 H 0.19 0.51 -0.49 -0.55 8.42 8.07 2rqbA7 LYS 936 HA -0.16 0.02 0.43 -0.75 4.32 3.86 2rqbA7 LYS 936 HB2 0.05 -0.07 0.13 -0.04 1.87 1.94 2rqbA7 LYS 936 HB3 0.17 0.03 0.20 -0.04 1.79 2.16 2rqbA7 LYS 936 HG2 0.01 0.10 -0.02 -0.04 1.46 1.51 2rqbA7 LYS 936 HG3 -0.07 -0.04 -0.24 -0.04 1.46 1.06 2rqbA7 LYS 936 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 2rqbA7 LYS 936 HD3 0.06 -0.05 0.03 -0.04 1.68 1.67 2rqbA7 LYS 936 HE2 0.09 -0.10 0.18 -0.04 2.99 3.11 2rqbA7 LYS 936 HE3 0.05 0.01 -0.10 -0.04 2.99 2.90 2rqbA7 GLU 937 H -0.02 0.37 -0.55 -0.55 8.60 7.86 2rqbA7 GLU 937 HA -0.15 0.22 0.86 -0.75 4.29 4.46 2rqbA7 GLU 937 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 2rqbA7 GLU 937 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.01 2rqbA7 GLU 937 HG2 -0.04 -0.05 -0.25 -0.04 2.34 1.96 2rqbA7 GLU 937 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2rqbA7 LEU 938 H -0.12 0.36 -0.31 -0.55 8.37 7.76 2rqbA7 LEU 938 HA 0.10 0.15 0.88 -0.75 4.35 4.73 2rqbA7 LEU 938 HB2 0.13 0.04 0.11 -0.04 1.64 1.88 2rqbA7 LEU 938 HB3 0.38 -0.09 0.12 -0.04 1.64 2.02 2rqbA7 LEU 938 HG 0.10 0.13 0.02 -0.04 1.64 1.86 2rqbA7 LEU 938 HD13 0.23 -0.01 0.02 -0.04 0.93 1.13 2rqbA7 LEU 938 HD23 0.10 0.00 -0.15 -0.04 0.89 0.81 2rqbA7 TYR 939 H -0.25 0.25 -0.05 -0.55 8.29 7.69 2rqbA7 TYR 939 HA -0.35 0.16 0.84 -0.75 4.56 4.46 2rqbA7 TYR 939 HB2 0.25 -0.11 -0.13 -0.04 3.06 3.02 2rqbA7 TYR 939 HB3 -0.41 0.02 -0.11 -0.04 2.98 2.43 2rqbA7 TYR 939 HD2 -0.36 0.08 -0.47 -0.04 7.15 6.36 2rqbA7 TYR 939 HE2 0.12 -0.04 -0.16 -0.04 6.85 6.73 2rqbA7 ILE 940 H -0.01 0.69 0.26 -0.55 8.25 8.63 2rqbA7 ILE 940 HA -0.11 0.18 0.92 -0.75 4.18 4.42 2rqbA7 ILE 940 HB -0.07 0.02 -0.03 -0.04 1.89 1.76 2rqbA7 ILE 940 HG12 -0.15 0.11 -0.53 -0.04 1.49 0.87 2rqbA7 ILE 940 HG13 -0.18 0.01 -0.34 -0.04 1.21 0.65 2rqbA7 ILE 940 HG23 -0.06 -0.02 -0.00 -0.04 0.93 0.81 2rqbA7 ILE 940 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.64 2rqbA7 VAL 941 H 0.09 0.20 0.11 -0.55 8.24 8.10 2rqbA7 VAL 941 HA 0.13 0.22 0.80 -0.75 4.13 4.52 2rqbA7 VAL 941 HB 0.18 0.03 0.04 -0.04 2.12 2.33 2rqbA7 VAL 941 HG13 0.08 -0.01 -0.32 -0.04 0.97 0.68 2rqbA7 VAL 941 HG23 0.26 -0.03 -0.29 -0.04 0.95 0.85 2rqbA7 ARG 942 H 0.04 0.37 0.20 -0.55 8.46 8.53 2rqbA7 ARG 942 HA 0.01 0.19 0.98 -0.75 4.34 4.76 2rqbA7 ARG 942 HB2 0.01 0.03 0.12 -0.04 1.90 2.01 2rqbA7 ARG 942 HB3 0.00 0.03 -0.09 -0.04 1.80 1.71 2rqbA7 ARG 942 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.57 2rqbA7 ARG 942 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.61 2rqbA7 ARG 942 HD2 -0.00 0.11 -0.86 -0.04 3.22 2.42 2rqbA7 ARG 942 HD3 -0.02 0.06 -0.33 -0.04 3.22 2.89 2rqbA7 GLU 943 H 0.01 0.17 0.11 -0.55 8.60 8.35 2rqbA7 GLU 943 HA 0.02 0.06 0.38 -0.75 4.29 4.00 2rqbA7 GLU 943 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 2rqbA7 GLU 943 HB3 0.01 -0.01 0.19 -0.04 1.99 2.15 2rqbA7 GLU 943 HG2 0.01 -0.03 -0.23 -0.04 2.34 2.04 2rqbA7 GLU 943 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 2rqbA7 ASN 944 H 0.02 0.29 0.36 -0.55 8.53 8.65 2rqbA7 ASN 944 HA 0.01 0.11 0.75 -0.75 4.76 4.88 2rqbA7 ASN 944 HB2 0.01 0.14 -0.07 -0.04 2.88 2.93 2rqbA7 ASN 944 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 2rqbA7 ASN 944 HD21 0.01 0.04 0.04 -0.04 7.03 7.08 2rqbA7 ASN 944 HD22 0.01 0.14 0.08 -0.04 7.74 7.93 2rqbA7 LYS 945 H 0.01 0.20 0.16 -0.55 8.42 8.24 2rqbA7 LYS 945 HA 0.02 0.19 0.76 -0.75 4.32 4.54 2rqbA7 LYS 945 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 2rqbA7 LYS 945 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 2rqbA7 LYS 945 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2rqbA7 LYS 945 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 2rqbA7 LYS 945 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2rqbA7 LYS 945 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 2rqbA7 LYS 945 HE2 0.01 0.05 -0.09 -0.04 2.99 2.93 2rqbA7 LYS 945 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2rqbA7 ALA 946 H 0.01 -0.01 -0.06 -0.55 8.40 7.80 2rqbA7 ALA 946 HA 0.01 0.12 0.37 -0.75 4.34 4.08 2rqbA7 ALA 946 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2rqbA7 LEU 947 H 0.02 -0.08 -0.85 -0.55 8.37 6.92 2rqbA7 LEU 947 HA 0.02 0.19 0.80 -0.75 4.35 4.61 2rqbA7 LEU 947 HB2 0.03 -0.07 -0.07 -0.04 1.64 1.49 2rqbA7 LEU 947 HB3 0.03 0.06 -0.09 -0.04 1.64 1.60 2rqbA7 LEU 947 HG 0.03 -0.00 -0.14 -0.04 1.64 1.49 2rqbA7 LEU 947 HD13 0.03 0.03 -0.03 -0.04 0.93 0.91 2rqbA7 LEU 947 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 2rqbA7 GLN 948 H 0.03 0.03 0.01 -0.55 8.47 7.98 2rqbA7 GLN 948 HA 0.03 0.01 0.37 -0.75 4.36 4.02 2rqbA7 GLN 948 HB2 0.03 -0.01 0.13 -0.04 2.15 2.26 2rqbA7 GLN 948 HB3 0.03 -0.13 -0.26 -0.04 2.02 1.63 2rqbA7 GLN 948 HG2 0.03 0.06 -0.11 -0.04 2.40 2.33 2rqbA7 GLN 948 HG3 0.02 -0.09 -0.10 -0.04 2.39 2.18 2rqbA7 GLN 948 HE21 0.03 0.12 0.18 -0.04 6.97 7.26 2rqbA7 GLN 948 HE22 0.02 0.29 0.07 -0.04 7.69 8.03 2rqbA7 LYS 949 H 0.03 0.13 0.23 -0.55 8.42 8.25 2rqbA7 LYS 949 HA 0.02 0.19 0.67 -0.75 4.32 4.44 2rqbA7 LYS 949 HB2 0.03 0.01 -0.16 -0.04 1.87 1.71 2rqbA7 LYS 949 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2rqbA7 LYS 949 HG2 0.02 0.32 -0.46 -0.04 1.46 1.30 2rqbA7 LYS 949 HG3 0.03 -0.11 -0.34 -0.04 1.46 0.99 2rqbA7 LYS 949 HD2 0.03 -0.07 -0.06 -0.04 1.69 1.55 2rqbA7 LYS 949 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.56 2rqbA7 LYS 949 HE2 0.02 0.10 -0.06 -0.04 2.99 3.01 2rqbA7 LYS 949 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 2rqbA7 LYS 950 H 0.01 0.10 0.06 -0.55 8.42 8.04 2rqbA7 LYS 950 HA 0.01 0.21 0.85 -0.75 4.32 4.64 2rqbA7 LYS 950 HB2 0.01 -0.07 0.19 -0.04 1.87 1.95 2rqbA7 LYS 950 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2rqbA7 LYS 950 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 2rqbA7 LYS 950 HG3 0.01 -0.02 -0.25 -0.04 1.46 1.15 2rqbA7 LYS 950 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2rqbA7 LYS 950 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2rqbA7 LYS 950 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2rqbA7 LYS 950 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 2rqbA7 CYS 951 H 0.01 0.08 0.11 -0.55 8.50 8.15 2rqbA7 CYS 951 HA 0.00 0.06 0.40 -0.75 4.58 4.28 2rqbA7 CYS 951 HB2 0.01 0.04 0.08 -0.04 2.97 3.05 2rqbA7 CYS 951 HB3 0.01 0.01 0.14 -0.04 2.97 3.08 2rqbA7 ALA 952 H -0.00 0.39 0.43 -0.55 8.40 8.67 2rqbA7 ALA 952 HA 0.02 0.03 0.35 -0.75 4.34 3.99 2rqbA7 ALA 952 HB3 0.04 0.04 -0.17 -0.04 1.41 1.28 2rqbA7 ASP 953 H 0.02 0.06 0.17 -0.55 8.40 8.10 2rqbA7 ASP 953 HA -0.10 0.25 0.99 -0.75 4.63 5.02 2rqbA7 ASP 953 HB2 -0.08 0.00 0.03 -0.04 2.71 2.62 2rqbA7 ASP 953 HB3 -0.22 0.01 0.04 -0.04 2.70 2.49 2rqbA7 TYR 954 H 0.11 -0.01 0.08 -0.55 8.29 7.91 2rqbA7 TYR 954 HA -0.00 0.28 1.03 -0.75 4.56 5.11 2rqbA7 TYR 954 HB2 -0.00 -0.06 0.19 -0.04 3.06 3.15 2rqbA7 TYR 954 HB3 -0.01 0.02 0.09 -0.04 2.98 3.04 2rqbA7 TYR 954 HD2 0.03 0.07 0.00 -0.04 7.15 7.21 2rqbA7 TYR 954 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.88 2rqbA7 GLN 955 H 0.04 0.18 0.06 -0.55 8.47 8.20 2rqbA7 GLN 955 HA 0.05 0.12 0.48 -0.75 4.36 4.25 2rqbA7 GLN 955 HB2 0.01 0.00 0.06 -0.04 2.15 2.17 2rqbA7 GLN 955 HB3 0.03 -0.09 0.01 -0.04 2.02 1.93 2rqbA7 GLN 955 HG2 0.02 0.12 0.12 -0.04 2.40 2.62 2rqbA7 GLN 955 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.32 2rqbA7 GLN 955 HE21 0.02 -0.08 0.03 -0.04 6.97 6.90 2rqbA7 GLN 955 HE22 0.03 0.10 0.06 -0.04 7.69 7.84 2rqbA7 ILE 956 H 0.04 0.17 0.31 -0.55 8.25 8.22 2rqbA7 ILE 956 HA 0.05 0.32 1.10 -0.75 4.18 4.89 2rqbA7 ILE 956 HB 0.04 -0.10 0.09 -0.04 1.89 1.87 2rqbA7 ILE 956 HG12 0.05 0.00 0.10 -0.04 1.49 1.61 2rqbA7 ILE 956 HG13 0.03 0.05 -0.04 -0.04 1.21 1.21 2rqbA7 ILE 956 HG23 0.03 -0.10 -0.03 -0.04 0.93 0.79 2rqbA7 ILE 956 HD13 0.04 0.01 -0.23 -0.04 0.88 0.67 2rqbA7 ASN 957 H 0.05 0.43 0.30 -0.55 8.53 8.76 2rqbA7 ASN 957 HA 0.04 0.20 0.77 -0.75 4.76 5.02 2rqbA7 ASN 957 HB2 0.07 -0.00 0.07 -0.04 2.88 2.97 2rqbA7 ASN 957 HB3 0.07 -0.03 -0.09 -0.04 2.79 2.71 2rqbA7 ASN 957 HD21 0.05 0.02 -0.06 -0.04 7.03 7.00 2rqbA7 ASN 957 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 2rqbA7 GLY 958 H 0.04 0.10 0.16 -0.55 8.43 8.19 2rqbA7 GLY 958 HA2 0.03 0.05 0.38 -0.51 4.01 3.97 2rqbA7 GLY 958 HA3 0.04 0.17 0.72 -0.51 4.01 4.43 2rqbA7 GLU 959 H 0.04 0.34 0.21 -0.55 8.60 8.64 2rqbA7 GLU 959 HA 0.05 0.15 1.17 -0.75 4.29 4.91 2rqbA7 GLU 959 HB2 0.03 -0.06 -0.00 -0.04 2.09 2.02 2rqbA7 GLU 959 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 2rqbA7 GLU 959 HG2 0.07 0.22 0.18 -0.04 2.34 2.76 2rqbA7 GLU 959 HG3 0.05 0.00 0.14 -0.04 2.34 2.49 2rqbA7 ILE 960 H 0.08 0.16 -0.11 -0.55 8.25 7.83 2rqbA7 ILE 960 HA 0.11 0.25 0.56 -0.75 4.18 4.34 2rqbA7 ILE 960 HB 0.11 0.05 -0.20 -0.04 1.89 1.81 2rqbA7 ILE 960 HG12 0.09 -0.09 -0.45 -0.04 1.49 0.99 2rqbA7 ILE 960 HG13 0.24 -0.23 -0.24 -0.04 1.21 0.94 2rqbA7 ILE 960 HG23 -0.32 0.00 -0.32 -0.04 0.93 0.25 2rqbA7 ILE 960 HD13 0.28 0.05 -0.36 -0.04 0.88 0.80 2rqbA7 ILE 961 H 0.03 0.71 0.32 -0.55 8.25 8.76 2rqbA7 ILE 961 HA -0.22 0.10 0.75 -0.75 4.18 4.05 2rqbA7 ILE 961 HB -0.19 -0.17 -0.41 -0.04 1.89 1.07 2rqbA7 ILE 961 HG12 -0.03 0.12 0.05 -0.04 1.49 1.58 2rqbA7 ILE 961 HG13 -0.13 0.09 -0.02 -0.04 1.21 1.10 2rqbA7 ILE 961 HG23 -0.04 0.02 -0.51 -0.04 0.93 0.36 2rqbA7 ILE 961 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2rqbA7 CYS 962 H -1.02 0.41 0.26 -0.55 8.50 7.60 2rqbA7 CYS 962 HA -2.06 0.28 0.50 -0.75 4.58 2.55 2rqbA7 CYS 962 HB2 -0.87 0.09 0.26 -0.04 2.97 2.41 2rqbA7 CYS 962 HB3 -1.92 0.13 0.24 -0.04 2.97 1.38 2rqbA7 LYS 963 H -0.35 0.16 0.21 -0.55 8.42 7.88 2rqbA7 LYS 963 HA -0.18 0.18 0.38 -0.75 4.32 3.95 2rqbA7 LYS 963 HB2 -0.07 -0.10 0.12 -0.04 1.87 1.78 2rqbA7 LYS 963 HB3 -0.07 0.07 0.04 -0.04 1.79 1.78 2rqbA7 LYS 963 HG2 -0.04 -0.07 0.17 -0.04 1.46 1.48 2rqbA7 LYS 963 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 2rqbA7 LYS 963 HD2 -0.12 -0.00 -0.09 -0.04 1.69 1.43 2rqbA7 LYS 963 HD3 -0.19 0.11 -0.15 -0.04 1.68 1.41 2rqbA7 LYS 963 HE2 -0.07 0.05 -0.32 -0.04 2.99 2.62 2rqbA7 LYS 963 HE3 0.02 -0.03 0.09 -0.04 2.99 3.03 2rqbA7 CYS 964 H -0.15 -0.02 -0.04 -0.55 8.50 7.75 2rqbA7 CYS 964 HA -0.07 0.12 0.32 -0.75 4.58 4.19 2rqbA7 CYS 964 HB2 -0.10 -0.12 -0.07 -0.04 2.97 2.64 2rqbA7 CYS 964 HB3 -0.06 0.11 -0.01 -0.04 2.97 2.96 2rqbA7 GLY 965 H -0.25 -0.26 -0.65 -0.55 8.43 6.73 2rqbA7 GLY 965 HA2 -0.17 0.18 0.05 -0.51 4.01 3.56 2rqbA7 GLY 965 HA3 -0.11 0.23 0.79 -0.51 4.01 4.41 2rqbA7 GLN 966 H -0.33 -0.14 0.05 -0.55 8.47 7.50 2rqbA7 GLN 966 HA -0.09 0.28 0.86 -0.75 4.36 4.65 2rqbA7 GLN 966 HB2 -0.09 0.05 0.02 -0.04 2.15 2.09 2rqbA7 GLN 966 HB3 -0.22 -0.16 0.17 -0.04 2.02 1.77 2rqbA7 GLN 966 HG2 0.01 -0.14 0.07 -0.04 2.40 2.30 2rqbA7 GLN 966 HG3 0.02 0.10 -0.42 -0.04 2.39 2.05 2rqbA7 GLN 966 HE21 0.04 0.05 0.08 -0.04 6.97 7.10 2rqbA7 GLN 966 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 2rqbA7 ALA 967 H -0.03 0.23 0.15 -0.55 8.40 8.20 2rqbA7 ALA 967 HA 0.02 0.20 0.49 -0.75 4.34 4.30 2rqbA7 ALA 967 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2rqbA7 TRP 968 H 0.20 0.33 0.43 -0.55 7.97 8.38 2rqbA7 TRP 968 HA 0.12 0.07 0.47 -0.75 4.62 4.52 2rqbA7 TRP 968 HB2 0.24 -0.02 -0.14 -0.04 3.23 3.27 2rqbA7 TRP 968 HB3 0.67 -0.06 -0.10 -0.04 3.23 3.70 2rqbA7 TRP 968 HD1 -0.54 0.11 -0.06 -0.04 7.22 6.69 2rqbA7 TRP 968 HE1 -0.44 -0.14 0.07 -0.04 10.20 9.65 2rqbA7 TRP 968 HE3 0.30 -0.02 -0.22 -0.04 7.59 7.61 2rqbA7 TRP 968 HZ2 0.02 -0.08 0.05 -0.04 7.44 7.39 2rqbA7 TRP 968 HZ3 -0.24 -0.03 -0.81 -0.04 7.13 6.02 2rqbA7 TRP 968 HH2 0.07 0.08 0.01 -0.04 7.19 7.31 2rqbA7 GLY 969 H 0.28 0.34 -0.07 -0.55 8.43 8.43 2rqbA7 GLY 969 HA2 0.18 0.04 0.27 -0.51 4.01 3.98 2rqbA7 GLY 969 HA3 0.23 0.25 0.73 -0.51 4.01 4.71 2rqbA7 THR 970 H 0.11 0.82 0.34 -0.55 8.28 9.00 2rqbA7 THR 970 HA 0.06 -0.07 0.79 -0.75 4.39 4.41 2rqbA7 THR 970 HB 0.03 -0.00 0.05 -0.04 4.32 4.35 2rqbA7 THR 970 HG23 0.05 0.03 0.04 -0.04 1.22 1.30 2rqbA7 MET 971 H 0.03 0.32 0.11 -0.55 8.47 8.39 2rqbA7 MET 971 HA 0.00 0.15 1.00 -0.75 4.52 4.91 2rqbA7 MET 971 HB2 -0.02 0.03 -0.12 -0.04 2.15 2.00 2rqbA7 MET 971 HB3 0.04 -0.14 0.08 -0.04 2.03 1.97 2rqbA7 MET 971 HG2 0.10 0.03 -0.11 -0.04 2.63 2.61 2rqbA7 MET 971 HG3 0.06 -0.04 -0.22 -0.04 2.56 2.33 2rqbA7 MET 971 HE3 0.02 0.01 -0.12 -0.04 2.10 1.96 2rqbA7 MET 972 H 0.01 0.42 0.20 -0.55 8.47 8.56 2rqbA7 MET 972 HA 0.04 0.12 0.62 -0.75 4.52 4.54 2rqbA7 MET 972 HB2 -0.04 0.21 0.16 -0.04 2.15 2.44 2rqbA7 MET 972 HB3 0.00 -0.01 -0.09 -0.04 2.03 1.89 2rqbA7 MET 972 HG2 -0.10 0.04 -0.04 -0.04 2.63 2.49 2rqbA7 MET 972 HG3 -0.05 -0.07 -0.10 -0.04 2.56 2.29 2rqbA7 MET 972 HE3 -0.55 -0.01 -0.08 -0.04 2.10 1.41 2rqbA7 VAL 973 H 0.12 0.50 0.24 -0.55 8.24 8.54 2rqbA7 VAL 973 HA 0.09 0.33 0.88 -0.75 4.13 4.67 2rqbA7 VAL 973 HB 0.06 -0.07 0.03 -0.04 2.12 2.09 2rqbA7 VAL 973 HG13 0.05 -0.09 -0.08 -0.04 0.97 0.80 2rqbA7 VAL 973 HG23 0.06 -0.00 -0.30 -0.04 0.95 0.67 2rqbA7 HIS 974 H 0.11 0.21 0.06 -0.55 8.41 8.25 2rqbA7 HIS 974 HA -0.03 0.25 0.99 -0.75 4.63 5.08 2rqbA7 HIS 974 HB2 0.08 0.08 -0.10 -0.04 3.26 3.28 2rqbA7 HIS 974 HB3 -0.11 -0.03 0.01 -0.04 3.20 3.02 2rqbA7 HIS 974 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 2rqbA7 HIS 974 HE1 -0.44 0.02 -0.07 -0.04 7.75 7.22 2rqbA7 LYS 975 H -0.20 0.27 0.11 -0.55 8.42 8.05 2rqbA7 LYS 975 HA -0.15 0.08 0.34 -0.75 4.32 3.83 2rqbA7 LYS 975 HB2 -0.21 0.14 0.10 -0.04 1.87 1.86 2rqbA7 LYS 975 HB3 -0.17 0.03 0.17 -0.04 1.79 1.77 2rqbA7 LYS 975 HG2 -0.51 0.02 0.01 -0.04 1.46 0.94 2rqbA7 LYS 975 HG3 -1.52 -0.02 -0.36 -0.04 1.46 -0.49 2rqbA7 LYS 975 HD2 -0.22 0.02 0.02 -0.04 1.69 1.47 2rqbA7 LYS 975 HD3 -0.33 0.01 -0.01 -0.04 1.68 1.30 2rqbA7 LYS 975 HE2 -0.17 -0.02 -0.05 -0.04 2.99 2.70 2rqbA7 LYS 975 HE3 -0.23 0.03 -0.04 -0.04 2.99 2.70 2rqbA7 GLY 976 H -0.01 -0.06 -0.45 -0.55 8.43 7.36 2rqbA7 GLY 976 HA2 0.03 0.02 0.20 -0.51 4.01 3.75 2rqbA7 GLY 976 HA3 0.04 0.21 0.74 -0.51 4.01 4.49 2rqbA7 LEU 977 H 0.07 -0.00 -0.32 -0.55 8.37 7.57 2rqbA7 LEU 977 HA 0.10 0.18 0.53 -0.75 4.35 4.40 2rqbA7 LEU 977 HB2 0.10 0.29 0.12 -0.04 1.64 2.10 2rqbA7 LEU 977 HB3 0.04 -0.17 0.04 -0.04 1.64 1.51 2rqbA7 LEU 977 HG 0.00 -0.01 -0.04 -0.04 1.64 1.56 2rqbA7 LEU 977 HD13 0.17 0.02 0.03 -0.04 0.93 1.10 2rqbA7 LEU 977 HD23 -0.39 -0.01 -0.05 -0.04 0.89 0.41 2rqbA7 ASP 978 H 0.07 0.20 0.09 -0.55 8.40 8.21 2rqbA7 ASP 978 HA 0.08 0.28 1.00 -0.75 4.63 5.23 2rqbA7 ASP 978 HB2 0.13 0.01 -0.03 -0.04 2.71 2.77 2rqbA7 ASP 978 HB3 0.10 0.05 -0.07 -0.04 2.70 2.74 2rqbA7 LEU 979 H 0.06 0.77 0.05 -0.55 8.37 8.70 2rqbA7 LEU 979 HA 0.05 0.24 0.76 -0.75 4.35 4.65 2rqbA7 LEU 979 HB2 0.03 -0.05 -0.04 -0.04 1.64 1.54 2rqbA7 LEU 979 HB3 0.05 -0.02 -0.11 -0.04 1.64 1.52 2rqbA7 LEU 979 HG 0.03 0.09 -0.75 -0.04 1.64 0.96 2rqbA7 LEU 979 HD13 0.08 0.01 -0.51 -0.04 0.93 0.48 2rqbA7 LEU 979 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 2rqbA7 PRO 980 HA 0.00 0.08 0.76 -0.51 4.44 4.77 2rqbA7 PRO 980 HB2 0.09 -0.02 -0.02 -0.04 2.28 2.29 2rqbA7 PRO 980 HB3 -0.03 0.00 0.00 -0.04 2.02 1.96 2rqbA7 PRO 980 HG2 -0.01 0.09 0.25 -0.04 2.03 2.32 2rqbA7 PRO 980 HG3 0.25 0.05 0.04 -0.04 2.03 2.33 2rqbA7 PRO 980 HD2 0.02 0.10 0.08 -0.04 3.68 3.84 2rqbA7 PRO 980 HD3 0.09 0.16 -0.16 -0.04 3.65 3.71 2rqbA7 CYS 981 H 0.01 0.59 0.45 -0.55 8.50 9.00 2rqbA7 CYS 981 HA -0.06 0.20 0.97 -0.75 4.58 4.94 2rqbA7 CYS 981 HB2 -0.02 -0.06 0.20 -0.04 2.97 3.06 2rqbA7 CYS 981 HB3 0.02 0.03 0.10 -0.04 2.97 3.07 2rqbA7 LEU 982 H -0.04 0.18 0.14 -0.55 8.37 8.10 2rqbA7 LEU 982 HA 0.27 0.14 0.56 -0.75 4.35 4.57 2rqbA7 LEU 982 HB2 -0.05 -0.03 -0.02 -0.04 1.64 1.49 2rqbA7 LEU 982 HB3 -0.20 0.05 0.03 -0.04 1.64 1.48 2rqbA7 LEU 982 HG 0.40 -0.03 -0.20 -0.04 1.64 1.77 2rqbA7 LEU 982 HD13 -0.07 0.01 -0.39 -0.04 0.93 0.44 2rqbA7 LEU 982 HD23 -0.63 -0.00 -0.12 -0.04 0.89 0.10 2rqbA7 LYS 983 H 0.36 0.75 0.37 -0.55 8.42 9.35 2rqbA7 LYS 983 HA 0.06 0.12 1.02 -0.75 4.32 4.76 2rqbA7 LYS 983 HB2 0.11 0.04 0.11 -0.04 1.87 2.09 2rqbA7 LYS 983 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 2rqbA7 LYS 983 HG2 0.14 0.09 -0.25 -0.04 1.46 1.40 2rqbA7 LYS 983 HG3 0.19 0.01 -0.07 -0.04 1.46 1.55 2rqbA7 LYS 983 HD2 0.11 0.03 -0.08 -0.04 1.69 1.71 2rqbA7 LYS 983 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 2rqbA7 LYS 983 HE2 0.08 0.00 -0.05 -0.04 2.99 2.98 2rqbA7 LYS 983 HE3 0.08 -0.01 -0.09 -0.04 2.99 2.92 2rqbA7 ILE 984 H -1.07 0.17 0.10 -0.55 8.25 6.90 2rqbA7 ILE 984 HA -0.71 0.04 0.27 -0.75 4.18 3.02 2rqbA7 ILE 984 HB -1.18 -0.08 -0.40 -0.04 1.89 0.20 2rqbA7 ILE 984 HG12 -1.36 0.03 -0.20 -0.04 1.49 -0.07 2rqbA7 ILE 984 HG13 -4.20 -0.01 -0.18 -0.04 1.21 -3.22 2rqbA7 ILE 984 HG23 -0.30 0.05 -0.77 -0.04 0.93 -0.13 2rqbA7 ILE 984 HD13 -0.62 0.03 -0.33 -0.04 0.88 -0.08 2rqbA7 ARG 985 H -0.20 0.00 -0.42 -0.55 8.46 7.29 2rqbA7 ARG 985 HA -0.08 0.23 0.58 -0.75 4.34 4.32 2rqbA7 ARG 985 HB2 -0.03 0.01 0.11 -0.04 1.90 1.96 2rqbA7 ARG 985 HB3 -0.07 -0.04 0.15 -0.04 1.80 1.80 2rqbA7 ARG 985 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.60 2rqbA7 ARG 985 HG3 -0.00 0.01 -0.08 -0.04 1.67 1.55 2rqbA7 ARG 985 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2rqbA7 ARG 985 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.17 2rqbA7 ASN 986 H 0.06 0.50 -0.32 -0.55 8.53 8.22 2rqbA7 ASN 986 HA 0.04 0.18 0.98 -0.75 4.76 5.20 2rqbA7 ASN 986 HB2 0.29 0.06 0.17 -0.04 2.88 3.36 2rqbA7 ASN 986 HB3 0.15 -0.17 0.07 -0.04 2.79 2.79 2rqbA7 ASN 986 HD21 0.05 -0.07 -0.08 -0.04 7.03 6.89 2rqbA7 ASN 986 HD22 0.04 0.02 -0.04 -0.04 7.74 7.73 2rqbA7 PHE 987 H 0.09 0.11 -0.15 -0.55 8.34 7.85 2rqbA7 PHE 987 HA 0.02 0.12 1.10 -0.75 4.62 5.10 2rqbA7 PHE 987 HB2 -0.35 -0.09 0.03 -0.04 3.15 2.70 2rqbA7 PHE 987 HB3 -0.22 -0.07 0.18 -0.04 3.06 2.91 2rqbA7 PHE 987 HD2 -0.07 0.11 -0.03 -0.04 7.28 7.25 2rqbA7 PHE 987 HE2 -0.31 -0.02 -0.03 -0.04 7.38 6.99 2rqbA7 PHE 987 HZ -1.27 -0.02 -0.10 -0.04 7.32 5.89 2rqbA7 VAL 988 H 0.18 0.12 0.28 -0.55 8.24 8.27 2rqbA7 VAL 988 HA 0.05 0.20 0.86 -0.75 4.13 4.48 2rqbA7 VAL 988 HB 0.08 -0.13 -0.19 -0.04 2.12 1.84 2rqbA7 VAL 988 HG13 0.05 0.02 0.03 -0.04 0.97 1.02 2rqbA7 VAL 988 HG23 0.04 0.04 -0.55 -0.04 0.95 0.44 2rqbA7 VAL 989 H 0.09 0.61 0.22 -0.55 8.24 8.61 2rqbA7 VAL 989 HA 0.05 0.44 1.12 -0.75 4.13 4.99 2rqbA7 VAL 989 HB 0.11 -0.04 0.00 -0.04 2.12 2.15 2rqbA7 VAL 989 HG13 -0.28 -0.00 -0.11 -0.04 0.97 0.54 2rqbA7 VAL 989 HG23 -0.09 -0.00 -0.25 -0.04 0.95 0.58 2rqbA7 VAL 990 H -0.03 0.37 0.27 -0.55 8.24 8.30 2rqbA7 VAL 990 HA 0.02 0.21 1.17 -0.75 4.13 4.77 2rqbA7 VAL 990 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 2rqbA7 VAL 990 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 2rqbA7 VAL 990 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 2rqbA7 PHE 991 H 0.21 0.55 0.23 -0.55 8.34 8.77 2rqbA7 PHE 991 HA 0.06 0.13 0.75 -0.75 4.62 4.81 2rqbA7 PHE 991 HB2 0.06 0.10 0.09 -0.04 3.15 3.35 2rqbA7 PHE 991 HB3 0.05 -0.18 -0.02 -0.04 3.06 2.87 2rqbA7 PHE 991 HD2 0.08 -0.04 -0.12 -0.04 7.28 7.16 2rqbA7 PHE 991 HE2 0.18 0.04 -0.10 -0.04 7.38 7.46 2rqbA7 PHE 991 HZ 0.21 0.04 -0.07 -0.04 7.32 7.45 2rqbA7 LYS 992 H 0.12 0.72 0.34 -0.55 8.42 9.03 2rqbA7 LYS 992 HA 0.08 0.16 0.70 -0.75 4.32 4.51 2rqbA7 LYS 992 HB2 0.04 0.02 0.10 -0.04 1.87 1.98 2rqbA7 LYS 992 HB3 0.04 0.20 0.27 -0.04 1.79 2.27 2rqbA7 LYS 992 HG2 0.04 -0.04 -0.19 -0.04 1.46 1.22 2rqbA7 LYS 992 HG3 0.03 0.00 0.12 -0.04 1.46 1.58 2rqbA7 LYS 992 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2rqbA7 LYS 992 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2rqbA7 LYS 992 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 2rqbA7 LYS 992 HE3 0.02 -0.00 0.11 -0.04 2.99 3.07 2rqbA7 ASN 993 H 0.16 0.04 -0.03 -0.55 8.53 8.16 2rqbA7 ASN 993 HA 0.05 0.27 0.78 -0.75 4.76 5.11 2rqbA7 ASN 993 HB2 0.11 -0.07 0.07 -0.04 2.88 2.95 2rqbA7 ASN 993 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 2rqbA7 ASN 993 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 2rqbA7 ASN 993 HD22 0.04 -0.09 0.06 -0.04 7.74 7.71 2rqbA7 ASN 994 H 0.15 -0.04 -0.50 -0.55 8.53 7.59 2rqbA7 ASN 994 HA -0.01 0.37 0.83 -0.75 4.76 5.19 2rqbA7 ASN 994 HB2 -0.16 -0.14 -0.12 -0.04 2.88 2.42 2rqbA7 ASN 994 HB3 0.05 -0.04 -0.11 -0.04 2.79 2.65 2rqbA7 ASN 994 HD21 -0.26 -0.10 -0.09 -0.04 7.03 6.54 2rqbA7 ASN 994 HD22 -0.18 0.05 -0.04 -0.04 7.74 7.53 2rqbA7 SER 995 H 0.08 -0.06 -0.34 -0.55 8.46 7.59 2rqbA7 SER 995 HA 0.07 0.04 0.36 -0.75 4.49 4.20 2rqbA7 SER 995 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2rqbA7 SER 995 HB3 0.03 -0.01 -0.06 -0.04 3.93 3.84 2rqbA7 THR 996 H 0.15 0.34 0.02 -0.55 8.28 8.24 2rqbA7 THR 996 HA 0.08 0.12 0.55 -0.75 4.39 4.38 2rqbA7 THR 996 HB 0.13 -0.13 -0.16 -0.04 4.32 4.12 2rqbA7 THR 996 HG23 0.06 -0.00 0.04 -0.04 1.22 1.28 2rqbA7 LYS 997 H 0.09 0.28 0.13 -0.55 8.42 8.36 2rqbA7 LYS 997 HA 0.13 0.10 1.10 -0.75 4.32 4.89 2rqbA7 LYS 997 HB2 0.07 -0.01 -0.01 -0.04 1.87 1.88 2rqbA7 LYS 997 HB3 0.06 -0.03 0.04 -0.04 1.79 1.82 2rqbA7 LYS 997 HG2 0.05 -0.02 -0.20 -0.04 1.46 1.25 2rqbA7 LYS 997 HG3 0.06 0.09 -0.16 -0.04 1.46 1.41 2rqbA7 LYS 997 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 2rqbA7 LYS 997 HD3 0.04 0.04 -0.08 -0.04 1.68 1.64 2rqbA7 LYS 997 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.87 2rqbA7 LYS 997 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.89 2rqbA7 LYS 998 H 0.16 0.53 0.33 -0.55 8.42 8.89 2rqbA7 LYS 998 HA 0.04 0.22 0.93 -0.75 4.32 4.76 2rqbA7 LYS 998 HB2 0.42 -0.02 0.04 -0.04 1.87 2.26 2rqbA7 LYS 998 HB3 -0.07 -0.04 0.00 -0.04 1.79 1.65 2rqbA7 LYS 998 HG2 0.06 0.02 -0.03 -0.04 1.46 1.46 2rqbA7 LYS 998 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2rqbA7 LYS 998 HD2 0.14 -0.08 -0.75 -0.04 1.69 0.95 2rqbA7 LYS 998 HD3 0.23 -0.03 -0.19 -0.04 1.68 1.65 2rqbA7 LYS 998 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 2rqbA7 LYS 998 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2rqbA7 GLN 999 H -0.13 0.22 0.09 -0.55 8.47 8.10 2rqbA7 GLN 999 HA 0.05 0.04 0.95 -0.75 4.36 4.64 2rqbA7 GLN 999 HB2 -0.01 0.00 -0.16 -0.04 2.15 1.94 2rqbA7 GLN 999 HB3 -0.04 -0.02 0.15 -0.04 2.02 2.06 2rqbA7 GLN 999 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.38 2rqbA7 GLN 999 HG3 0.01 0.09 0.17 -0.04 2.39 2.61 2rqbA7 GLN 999 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2rqbA7 GLN 999 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.54 2rqbA7 TYR 1000 H 0.22 0.07 0.01 -0.55 8.29 8.05 2rqbA7 TYR 1000 HA -0.07 0.17 0.67 -0.75 4.56 4.59 2rqbA7 TYR 1000 HB2 -0.22 0.02 -0.11 -0.04 3.06 2.71 2rqbA7 TYR 1000 HB3 -0.17 -0.14 0.05 -0.04 2.98 2.69 2rqbA7 TYR 1000 HD2 -0.04 -0.06 -0.16 -0.04 7.15 6.85 2rqbA7 TYR 1000 HE2 0.11 0.12 -0.08 -0.04 6.85 6.96 2rqbA7 LYS 1001 H 0.01 -0.03 0.12 -0.55 8.42 7.97 2rqbA7 LYS 1001 HA -0.11 0.30 0.70 -0.75 4.32 4.45 2rqbA7 LYS 1001 HB2 -0.06 0.02 0.04 -0.04 1.87 1.82 2rqbA7 LYS 1001 HB3 -0.05 0.11 -0.11 -0.04 1.79 1.69 2rqbA7 LYS 1001 HG2 -0.03 -0.08 0.13 -0.04 1.46 1.44 2rqbA7 LYS 1001 HG3 -0.06 -0.02 -0.07 -0.04 1.46 1.26 2rqbA7 LYS 1001 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2rqbA7 LYS 1001 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 2rqbA7 LYS 1001 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2rqbA7 LYS 1001 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2rqbA7 LYS 1002 H -0.10 0.09 0.20 -0.55 8.42 8.06 2rqbA7 LYS 1002 HA -0.38 0.22 1.01 -0.75 4.32 4.41 2rqbA7 LYS 1002 HB2 -0.07 0.03 0.10 -0.04 1.87 1.89 2rqbA7 LYS 1002 HB3 -0.08 -0.07 0.14 -0.04 1.79 1.74 2rqbA7 LYS 1002 HG2 -0.06 0.06 0.05 -0.04 1.46 1.47 2rqbA7 LYS 1002 HG3 -0.10 0.01 -0.36 -0.04 1.46 0.97 2rqbA7 LYS 1002 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.60 2rqbA7 LYS 1002 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 2rqbA7 LYS 1002 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2rqbA7 LYS 1002 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2rqbA7 TRP 1003 H -0.27 0.24 0.19 -0.55 7.97 7.58 2rqbA7 TRP 1003 HA -0.38 0.11 0.42 -0.75 4.62 4.02 2rqbA7 TRP 1003 HB2 -0.88 0.05 0.04 -0.04 3.23 2.40 2rqbA7 TRP 1003 HB3 -0.77 0.09 0.06 -0.04 3.23 2.57 2rqbA7 TRP 1003 HD1 -0.34 0.01 0.13 -0.04 7.22 6.98 2rqbA7 TRP 1003 HE1 -0.19 0.43 0.13 -0.04 10.20 10.53 2rqbA7 TRP 1003 HE3 -0.44 0.03 -0.07 -0.04 7.59 7.07 2rqbA7 TRP 1003 HZ2 -0.43 -0.07 -0.51 -0.04 7.44 6.39 2rqbA7 TRP 1003 HZ3 -2.26 0.01 -0.16 -0.04 7.13 4.68 2rqbA7 TRP 1003 HH2 -1.09 0.01 -0.19 -0.04 7.19 5.88 2rqbA7 VAL 1004 H -0.07 -0.02 -0.20 -0.55 8.24 7.40 2rqbA7 VAL 1004 HA -0.04 0.20 0.38 -0.75 4.13 3.92 2rqbA7 VAL 1004 HB -0.00 0.04 0.07 -0.04 2.12 2.18 2rqbA7 VAL 1004 HG13 -0.02 -0.05 -0.01 -0.04 0.97 0.85 2rqbA7 VAL 1004 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2rqbA7 GLU 1005 H -0.05 0.04 -0.48 -0.55 8.60 7.57 2rqbA7 GLU 1005 HA 0.07 0.11 0.34 -0.75 4.29 4.06 2rqbA7 GLU 1005 HB2 0.20 0.07 0.09 -0.04 2.09 2.40 2rqbA7 GLU 1005 HB3 0.28 0.04 0.09 -0.04 1.99 2.36 2rqbA7 GLU 1005 HG2 -0.00 -0.12 0.05 -0.04 2.34 2.22 2rqbA7 GLU 1005 HG3 0.03 -0.16 0.11 -0.04 2.34 2.28 2rqbA7 LEU 1006 H -0.12 0.21 -0.68 -0.55 8.37 7.24 2rqbA7 LEU 1006 HA -0.35 0.04 0.48 -0.75 4.35 3.76 2rqbA7 LEU 1006 HB2 -0.21 -0.10 0.13 -0.04 1.64 1.42 2rqbA7 LEU 1006 HB3 -0.03 0.16 0.13 -0.04 1.64 1.86 2rqbA7 LEU 1006 HG 0.14 -0.08 -0.06 -0.04 1.64 1.59 2rqbA7 LEU 1006 HD13 -0.67 -0.01 -0.07 -0.04 0.93 0.14 2rqbA7 LEU 1006 HD23 0.38 -0.02 -0.08 -0.04 0.89 1.12 2rqbA7 PRO 1007 HA 0.09 0.14 0.42 -0.51 4.44 4.58 2rqbA7 PRO 1007 HB2 0.11 0.02 0.06 -0.04 2.28 2.43 2rqbA7 PRO 1007 HB3 0.11 0.02 0.09 -0.04 2.02 2.20 2rqbA7 PRO 1007 HG2 0.22 0.02 0.03 -0.04 2.03 2.25 2rqbA7 PRO 1007 HG3 0.22 0.03 0.08 -0.04 2.03 2.33 2rqbA7 PRO 1007 HD2 0.13 -0.05 0.17 -0.04 3.68 3.89 2rqbA7 PRO 1007 HD3 0.23 0.37 0.38 -0.04 3.65 4.59 2rqbA7 ILE 1008 H 0.16 -0.05 -0.63 -0.55 8.25 7.18 2rqbA7 ILE 1008 HA 0.15 0.08 0.65 -0.75 4.18 4.31 2rqbA7 ILE 1008 HB 0.25 -0.06 -0.11 -0.04 1.89 1.93 2rqbA7 ILE 1008 HG12 0.23 -0.08 -0.24 -0.04 1.49 1.37 2rqbA7 ILE 1008 HG13 0.17 -0.22 -0.46 -0.04 1.21 0.66 2rqbA7 ILE 1008 HG23 0.07 0.01 -0.50 -0.04 0.93 0.47 2rqbA7 ILE 1008 HD13 0.25 0.07 -0.20 -0.04 0.88 0.96 2rqbA7 THR 1009 H 0.12 0.24 0.20 -0.55 8.28 8.28 2rqbA7 THR 1009 HA 0.21 0.11 0.63 -0.75 4.39 4.58 2rqbA7 THR 1009 HB 0.06 -0.00 0.19 -0.04 4.32 4.53 2rqbA7 THR 1009 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 2rqbA7 PHE 1010 H 0.33 0.14 0.18 -0.55 8.34 8.43 2rqbA7 PHE 1010 HA 0.00 0.17 0.84 -0.75 4.62 4.88 2rqbA7 PHE 1010 HB2 0.04 -0.04 0.06 -0.04 3.15 3.18 2rqbA7 PHE 1010 HB3 -0.00 0.03 -0.02 -0.04 3.06 3.03 2rqbA7 PHE 1010 HD2 0.02 -0.00 -0.36 -0.04 7.28 6.89 2rqbA7 PHE 1010 HE2 0.08 -0.05 -0.13 -0.04 7.38 7.24 2rqbA7 PHE 1010 HZ 0.43 -0.10 -0.09 -0.04 7.32 7.53 2rqbA7 PRO 1011 HA 0.02 0.13 0.48 -0.51 4.44 4.57 2rqbA7 PRO 1011 HB2 0.07 -0.10 0.15 -0.04 2.28 2.35 2rqbA7 PRO 1011 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2rqbA7 PRO 1011 HG2 0.03 0.11 0.14 -0.04 2.03 2.27 2rqbA7 PRO 1011 HG3 -0.08 0.09 0.15 -0.04 2.03 2.15 2rqbA7 PRO 1011 HD2 0.08 0.08 0.09 -0.04 3.68 3.88 2rqbA7 PRO 1011 HD3 -0.18 0.15 0.23 -0.04 3.65 3.80 2rqbA7 ASN 1012 H 0.01 0.23 0.11 -0.55 8.53 8.34 2rqbA7 ASN 1012 HA -0.04 0.07 0.76 -0.75 4.76 4.80 2rqbA7 ASN 1012 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.90 2rqbA7 ASN 1012 HB3 -0.06 -0.07 0.00 -0.04 2.79 2.62 2rqbA7 ASN 1012 HD21 -0.00 0.09 -0.08 -0.04 7.03 7.00 2rqbA7 ASN 1012 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 2rqbA7 LEU 1013 H -0.09 0.61 0.32 -0.55 8.37 8.67 2rqbA7 LEU 1013 HA -0.15 0.14 1.09 -0.75 4.35 4.68 2rqbA7 LEU 1013 HB2 -0.29 -0.09 0.05 -0.04 1.64 1.27 2rqbA7 LEU 1013 HB3 -0.28 0.01 0.14 -0.04 1.64 1.47 2rqbA7 LEU 1013 HG -0.58 0.01 0.06 -0.04 1.64 1.08 2rqbA7 LEU 1013 HD13 -0.82 -0.00 -0.00 -0.04 0.93 0.06 2rqbA7 LEU 1013 HD23 -0.16 0.05 0.10 -0.04 0.89 0.83 2rqbA7 ASP 1014 H -0.12 0.16 0.18 -0.55 8.40 8.08 2rqbA7 ASP 1014 HA -0.36 0.20 0.95 -0.75 4.63 4.67 2rqbA7 ASP 1014 HB2 -0.12 0.06 0.06 -0.04 2.71 2.67 2rqbA7 ASP 1014 HB3 -0.08 -0.04 0.01 -0.04 2.70 2.55 2rqbA7 TYR 1015 H -0.24 0.10 0.21 -0.55 8.29 7.81 2rqbA7 TYR 1015 HA -0.02 0.20 0.72 -0.75 4.56 4.71 2rqbA7 TYR 1015 HB2 -0.10 -0.04 0.15 -0.04 3.06 3.02 2rqbA7 TYR 1015 HB3 -0.16 0.09 0.03 -0.04 2.98 2.91 2rqbA7 TYR 1015 HD2 -0.14 0.04 -0.09 -0.04 7.15 6.91 2rqbA7 TYR 1015 HE2 -0.09 0.03 -0.08 -0.04 6.85 6.67 2rqbA7 SER 1016 H 0.05 0.00 0.09 -0.55 8.46 8.05 2rqbA7 SER 1016 HA 0.07 0.11 0.27 -0.75 4.49 4.19 2rqbA7 SER 1016 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2rqbA7 SER 1016 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 2rqbA7 GLU 1017 H 0.03 -0.09 -0.85 -0.55 8.60 7.15 2rqbA7 GLU 1017 HA 0.02 0.00 0.26 -0.75 4.29 3.82 2rqbA7 GLU 1017 HB2 0.02 0.11 0.04 -0.04 2.09 2.22 2rqbA7 GLU 1017 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 2rqbA7 GLU 1017 HG2 -0.02 -0.15 -0.05 -0.04 2.34 2.08 2rqbA7 GLU 1017 HG3 -0.05 -0.01 0.07 -0.04 2.34 2.32 2rqbA7 CYS 1018 H 0.12 0.43 -0.06 -0.55 8.50 8.45 2rqbA7 CYS 1018 HA 0.04 0.11 0.86 -0.75 4.58 4.84 2rqbA7 CYS 1018 HB2 0.21 0.03 0.14 -0.04 2.97 3.31 2rqbA7 CYS 1018 HB3 -0.04 -0.11 0.10 -0.04 2.97 2.88 2rqbA7 CYS 1019 H 0.04 0.18 0.16 -0.55 8.50 8.33 2rqbA7 CYS 1019 HA 0.25 0.20 0.88 -0.75 4.58 5.15 2rqbA7 CYS 1019 HB2 0.05 0.05 0.05 -0.04 2.97 3.08 2rqbA7 CYS 1019 HB3 0.07 -0.03 0.19 -0.04 2.97 3.16 2rqbA7 LEU 1020 H -0.08 0.08 -0.04 -0.55 8.37 7.78 2rqbA7 LEU 1020 HA -0.05 0.16 0.46 -0.75 4.35 4.17 2rqbA7 LEU 1020 HB2 -0.37 0.02 0.00 -0.04 1.64 1.25 2rqbA7 LEU 1020 HB3 -0.14 0.08 0.06 -0.04 1.64 1.60 2rqbA7 LEU 1020 HG -0.19 -0.06 0.09 -0.04 1.64 1.44 2rqbA7 LEU 1020 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 2rqbA7 LEU 1020 HD23 -0.04 -0.05 0.05 -0.04 0.89 0.81 2rqbA7 PHE 1021 H -0.42 0.04 -0.21 -0.55 8.34 7.20 2rqbA7 PHE 1021 HA 0.01 0.05 0.22 -0.75 4.62 4.14 2rqbA7 PHE 1021 HB2 0.02 0.00 -0.12 -0.04 3.15 3.01 2rqbA7 PHE 1021 HB3 0.01 0.02 -0.00 -0.04 3.06 3.05 2rqbA7 PHE 1021 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 2rqbA7 PHE 1021 HE2 -0.01 0.08 -0.03 -0.04 7.38 7.38 2rqbA7 PHE 1021 HZ -0.07 -0.01 -0.01 -0.04 7.32 7.18 2rqbA7 SER 1022 H 0.14 0.18 -0.98 -0.55 8.46 7.24 2rqbA7 SER 1022 HA 0.08 -0.16 0.35 -0.75 4.49 4.01 2rqbA7 SER 1022 HB2 0.07 0.05 0.13 -0.04 3.95 4.17 2rqbA7 SER 1022 HB3 0.04 0.07 0.18 -0.04 3.93 4.18 2rqbA7 ASP 1023 H 0.05 -0.04 0.37 -0.55 8.40 8.23 2rqbA7 ASP 1023 HA 0.02 0.25 0.97 -0.75 4.63 5.11 2rqbA7 ASP 1023 HB2 0.04 0.14 0.10 -0.04 2.71 2.94 2rqbA7 ASP 1023 HB3 0.03 -0.09 0.06 -0.04 2.70 2.65 2rqbA7 GLU 1024 H 0.03 -0.11 0.12 -0.55 8.60 8.08 2rqbA7 GLU 1024 HA 0.01 0.03 0.31 -0.75 4.29 3.90 2rqbA7 GLU 1024 HB2 0.02 0.02 0.01 -0.04 2.09 2.09 2rqbA7 GLU 1024 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 2rqbA7 GLU 1024 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 2rqbA7 GLU 1024 HG3 0.02 -0.07 0.12 -0.04 2.34 2.37 2rqbA7 ASP 1025 H 0.01 0.08 0.07 -0.55 8.40 8.01 2rqbA7 ASP 1025 HA 0.01 0.23 0.33 -0.75 4.63 4.44 2rqbA7 ASP 1025 HB2 0.00 -0.04 0.11 -0.04 2.71 2.75 2rqbA7 ASP 1025 HB3 0.00 0.02 0.08 -0.04 2.70 2.76