============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 1 0.900 -8.002 3.943 24.437 -99.200 -91.000 PHE 5 1.000 -1.664 9.887 27.630 -99.200 -91.000 HIS 8 0.900 8.228 18.741 26.726 -99.200 -91.000 PHE 14 1.000 27.588 16.359 28.742 -99.200 -91.000 PHE 18 1.000 34.328 8.976 36.096 -99.200 -91.000 HIS 23 0.900 28.455 4.769 30.731 -99.200 -91.000 TYR 24 0.840 31.092 11.922 28.560 -99.200 -91.000 TYR 26 0.840 23.814 12.316 25.627 -99.200 -91.000 PHE 27 1.000 16.897 11.684 26.853 -99.200 -91.000 TRP 31 1.040 5.788 9.170 32.799 -99.200 -91.000 TRP6 31 1.020 5.550 7.329 31.326 -99.200 -91.000 TYR 40 0.840 20.001 9.785 35.508 -99.200 -91.000 PHE 43 1.000 23.443 8.994 19.661 -99.200 -91.000 TYR 47 0.840 21.588 4.738 15.160 -99.200 -91.000 PHE 49 1.000 12.836 5.077 20.916 -99.200 -91.000 HIS 50 0.900 16.118 6.951 14.586 -99.200 -91.000 PHE 56 1.000 4.881 2.744 14.698 -99.200 -91.000 HIS 72 0.900 15.644 12.468 8.307 -99.200 -91.000 TRP 78 1.040 27.358 10.196 10.625 -99.200 -91.000 TRP6 78 1.020 28.956 10.731 8.978 -99.200 -91.000 PHE 79 1.000 26.547 12.808 17.240 -99.200 -91.000 TYR 95 0.840 14.894 10.677 17.775 -99.200 -91.000 HIS 110 0.900 10.845 0.583 20.833 -99.200 -91.000 PHE 114 1.000 15.274 4.372 24.971 -99.200 -91.000 PHE 115 1.000 12.269 8.351 25.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7kA1 HIS 0 HA -0.06 0.03 0.07 -0.75 4.63 3.91 1o7kA1 HIS 0 HB2 -0.01 -0.01 -0.02 -0.04 3.26 3.18 1o7kA1 HIS 0 HB3 -0.01 -0.07 -0.02 -0.04 3.20 3.07 1o7kA1 HIS 0 HD2 0.01 -0.05 -0.06 -0.04 6.97 6.83 1o7kA1 HIS 0 HE1 0.05 -0.09 -0.12 -0.04 7.75 7.54 1o7kA1 GLY 2 HA2 0.39 -0.04 0.20 -0.51 4.01 4.05 1o7kA1 GLY 2 HA3 0.23 -0.04 0.26 -0.51 4.01 3.95 1o7kA1 ASP 3 H 0.15 0.09 0.10 -0.55 8.40 8.20 1o7kA1 ASP 3 HA 0.18 0.17 0.27 -0.75 4.63 4.50 1o7kA1 ASP 3 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 1o7kA1 ASP 3 HB3 0.06 -0.00 0.05 -0.04 2.70 2.77 1o7kA1 THR 4 H 0.29 0.29 -0.48 -0.55 8.28 7.83 1o7kA1 THR 4 HA 0.05 0.07 0.96 -0.75 4.39 4.72 1o7kA1 THR 4 HB 0.17 0.00 0.05 -0.04 4.32 4.50 1o7kA1 THR 4 HG23 0.15 -0.00 -0.14 -0.04 1.22 1.19 1o7kA1 PHE 5 H -0.14 0.12 0.22 -0.55 8.34 7.98 1o7kA1 PHE 5 HA 0.21 0.13 0.40 -0.75 4.62 4.60 1o7kA1 PHE 5 HB2 0.02 0.06 0.09 -0.04 3.15 3.28 1o7kA1 PHE 5 HB3 0.10 0.21 -0.05 -0.04 3.06 3.29 1o7kA1 PHE 5 HD2 0.05 0.13 -0.48 -0.04 7.28 6.94 1o7kA1 PHE 5 HE2 0.04 0.03 -0.11 -0.04 7.38 7.29 1o7kA1 PHE 5 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1o7kA1 ILE 6 H 0.02 0.26 0.12 -0.55 8.25 8.10 1o7kA1 ILE 6 HA -0.58 0.11 0.80 -0.75 4.18 3.76 1o7kA1 ILE 6 HB -0.33 0.09 0.06 -0.04 1.89 1.67 1o7kA1 ILE 6 HG12 -1.84 0.01 -0.18 -0.04 1.49 -0.56 1o7kA1 ILE 6 HG13 -1.53 -0.16 -0.24 -0.04 1.21 -0.77 1o7kA1 ILE 6 HG23 -0.45 0.02 -0.26 -0.04 0.93 0.20 1o7kA1 ILE 6 HD13 -0.49 0.02 -0.14 -0.04 0.88 0.23 1o7kA1 ARG 7 H -0.16 0.59 0.27 -0.55 8.46 8.61 1o7kA1 ARG 7 HA 0.06 0.17 0.84 -0.75 4.34 4.66 1o7kA1 ARG 7 HB2 0.00 0.01 -0.00 -0.04 1.90 1.87 1o7kA1 ARG 7 HB3 0.04 -0.05 0.01 -0.04 1.80 1.76 1o7kA1 ARG 7 HG2 0.20 0.00 -0.15 -0.04 1.67 1.68 1o7kA1 ARG 7 HG3 0.01 0.05 -0.26 -0.04 1.67 1.43 1o7kA1 ARG 7 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.18 1o7kA1 ARG 7 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.20 1o7kA1 HIS 8 H -0.12 0.32 0.23 -0.55 8.41 8.30 1o7kA1 HIS 8 HA -0.12 0.20 0.60 -0.75 4.63 4.56 1o7kA1 HIS 8 HB2 -0.06 0.06 -0.29 -0.04 3.26 2.93 1o7kA1 HIS 8 HB3 -0.07 -0.10 -0.01 -0.04 3.20 2.97 1o7kA1 HIS 8 HD2 -0.05 0.13 0.10 -0.04 6.97 7.11 1o7kA1 HIS 8 HE1 -0.01 -0.08 -0.07 -0.04 7.75 7.54 1o7kA1 ILE 9 H -0.65 0.33 0.12 -0.55 8.25 7.51 1o7kA1 ILE 9 HA -0.28 0.29 0.75 -0.75 4.18 4.18 1o7kA1 ILE 9 HB -0.37 0.04 0.05 -0.04 1.89 1.56 1o7kA1 ILE 9 HG12 -0.66 0.01 -0.05 -0.04 1.49 0.75 1o7kA1 ILE 9 HG13 -0.48 -0.07 -0.47 -0.04 1.21 0.14 1o7kA1 ILE 9 HG23 -0.24 -0.02 -0.25 -0.04 0.93 0.38 1o7kA1 ILE 9 HD13 -1.11 0.02 -0.09 -0.04 0.88 -0.35 1o7kA1 ALA 10 H -0.09 0.56 0.22 -0.55 8.40 8.55 1o7kA1 ALA 10 HA -0.08 0.16 0.88 -0.75 4.34 4.54 1o7kA1 ALA 10 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1o7kA1 LEU 11 H 0.04 0.19 0.12 -0.55 8.37 8.18 1o7kA1 LEU 11 HA -0.20 0.12 0.88 -0.75 4.35 4.40 1o7kA1 LEU 11 HB2 0.05 0.08 0.03 -0.04 1.64 1.76 1o7kA1 LEU 11 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1o7kA1 LEU 11 HG -0.07 -0.05 -0.28 -0.04 1.64 1.21 1o7kA1 LEU 11 HD13 -0.40 0.03 0.09 -0.04 0.93 0.60 1o7kA1 LEU 11 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1o7kA1 LEU 12 H -0.17 0.23 0.22 -0.55 8.37 8.11 1o7kA1 LEU 12 HA -0.04 0.16 0.74 -0.75 4.35 4.45 1o7kA1 LEU 12 HB2 -0.11 0.04 0.08 -0.04 1.64 1.61 1o7kA1 LEU 12 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1o7kA1 LEU 12 HG -0.05 0.01 -0.02 -0.04 1.64 1.55 1o7kA1 LEU 12 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1o7kA1 LEU 12 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1o7kA1 GLY 13 H -0.12 0.21 0.18 -0.55 8.43 8.16 1o7kA1 GLY 13 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1o7kA1 GLY 13 HA3 -0.13 0.13 0.56 -0.51 4.01 4.05 1o7kA1 PHE 14 H -0.49 0.24 0.20 -0.55 8.34 7.75 1o7kA1 PHE 14 HA -0.19 0.28 1.09 -0.75 4.62 5.04 1o7kA1 PHE 14 HB2 -0.46 0.05 0.00 -0.04 3.15 2.70 1o7kA1 PHE 14 HB3 -0.46 0.01 -0.19 -0.04 3.06 2.38 1o7kA1 PHE 14 HD2 -0.00 0.03 -0.33 -0.04 7.28 6.94 1o7kA1 PHE 14 HE2 -0.06 -0.00 -0.10 -0.04 7.38 7.18 1o7kA1 PHE 14 HZ -0.10 -0.00 -0.05 -0.04 7.32 7.12 1o7kA1 GLU 15 H 0.11 0.63 0.37 -0.55 8.60 9.16 1o7kA1 GLU 15 HA 0.07 0.11 0.89 -0.75 4.29 4.60 1o7kA1 GLU 15 HB2 0.11 0.00 -0.02 -0.04 2.09 2.14 1o7kA1 GLU 15 HB3 0.03 0.08 -0.08 -0.04 1.99 1.98 1o7kA1 GLU 15 HG2 0.02 -0.01 0.06 -0.04 2.34 2.36 1o7kA1 GLU 15 HG3 0.00 0.05 -0.26 -0.04 2.34 2.09 1o7kA1 LYS 16 H 0.07 0.15 0.19 -0.55 8.42 8.27 1o7kA1 LYS 16 HA -0.49 0.18 0.93 -0.75 4.32 4.18 1o7kA1 LYS 16 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1o7kA1 LYS 16 HB3 -0.10 -0.02 0.12 -0.04 1.79 1.75 1o7kA1 LYS 16 HG2 -1.16 0.05 -0.13 -0.04 1.46 0.19 1o7kA1 LYS 16 HG3 -1.03 0.04 0.06 -0.04 1.46 0.49 1o7kA1 LYS 16 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1o7kA1 LYS 16 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1o7kA1 LYS 16 HE2 -0.38 0.01 -0.02 -0.04 2.99 2.56 1o7kA1 LYS 16 HE3 -0.43 -0.01 -0.04 -0.04 2.99 2.47 1o7kA1 ARG 17 H -0.71 0.79 0.46 -0.55 8.46 8.45 1o7kA1 ARG 17 HA -0.21 0.13 0.87 -0.75 4.34 4.39 1o7kA1 ARG 17 HB2 -1.21 0.01 0.03 -0.04 1.90 0.70 1o7kA1 ARG 17 HB3 -0.29 0.02 0.04 -0.04 1.80 1.53 1o7kA1 ARG 17 HG2 -0.22 -0.03 -0.37 -0.04 1.67 1.01 1o7kA1 ARG 17 HG3 -0.19 -0.01 -0.11 -0.04 1.67 1.33 1o7kA1 ARG 17 HD2 -0.05 0.04 0.03 -0.04 3.22 3.20 1o7kA1 ARG 17 HD3 -0.08 0.00 0.06 -0.04 3.22 3.16 1o7kA1 PHE 18 H 0.08 0.10 0.15 -0.55 8.34 8.12 1o7kA1 PHE 18 HA -0.07 0.15 0.60 -0.75 4.62 4.55 1o7kA1 PHE 18 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.07 1o7kA1 PHE 18 HB3 -0.03 0.00 0.01 -0.04 3.06 2.99 1o7kA1 PHE 18 HD2 -0.06 0.00 -0.08 -0.04 7.28 7.11 1o7kA1 PHE 18 HE2 -0.05 0.02 -0.08 -0.04 7.38 7.23 1o7kA1 PHE 18 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.17 1o7kA1 VAL 19 H 0.07 0.06 0.07 -0.55 8.24 7.89 1o7kA1 VAL 19 HA 0.08 0.19 0.72 -0.75 4.13 4.36 1o7kA1 VAL 19 HB 0.06 -0.06 0.08 -0.04 2.12 2.16 1o7kA1 VAL 19 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 1o7kA1 VAL 19 HG23 0.05 0.01 -0.13 -0.04 0.95 0.85 1o7kA1 PRO 20 HA 0.04 0.04 0.38 -0.51 4.44 4.40 1o7kA1 PRO 20 HB2 0.01 0.03 -0.10 -0.04 2.28 2.18 1o7kA1 PRO 20 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1o7kA1 PRO 20 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 1o7kA1 PRO 20 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1o7kA1 PRO 20 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 1o7kA1 PRO 20 HD3 0.04 0.16 0.27 -0.04 3.65 4.07 1o7kA1 SER 21 H 0.12 0.24 -0.25 -0.55 8.46 8.02 1o7kA1 SER 21 HA 0.06 0.21 0.35 -0.75 4.49 4.36 1o7kA1 SER 21 HB2 0.03 -0.09 0.16 -0.04 3.95 4.00 1o7kA1 SER 21 HB3 0.03 0.10 0.00 -0.04 3.93 4.02 1o7kA1 GLN 22 H 0.00 0.08 0.11 -0.55 8.47 8.12 1o7kA1 GLN 22 HA -0.34 0.32 0.66 -0.75 4.36 4.24 1o7kA1 GLN 22 HB2 -0.06 -0.05 0.18 -0.04 2.15 2.18 1o7kA1 GLN 22 HB3 -0.24 -0.00 0.05 -0.04 2.02 1.79 1o7kA1 GLN 22 HG2 -0.08 0.04 0.05 -0.04 2.40 2.38 1o7kA1 GLN 22 HG3 0.03 -0.02 0.10 -0.04 2.39 2.46 1o7kA1 GLN 22 HE21 0.21 -0.01 0.00 -0.04 6.97 7.12 1o7kA1 GLN 22 HE22 0.32 0.01 0.01 -0.04 7.69 7.99 1o7kA1 HIS 23 H -0.52 0.61 0.42 -0.55 8.41 8.39 1o7kA1 HIS 23 HA -0.18 0.05 0.39 -0.75 4.63 4.14 1o7kA1 HIS 23 HB2 -0.02 -0.07 0.14 -0.04 3.26 3.26 1o7kA1 HIS 23 HB3 -0.06 0.09 -0.08 -0.04 3.20 3.11 1o7kA1 HIS 23 HD2 -0.08 0.24 -0.31 -0.04 6.97 6.77 1o7kA1 HIS 23 HE1 -0.01 0.01 -0.13 -0.04 7.75 7.58 1o7kA1 TYR 24 H 0.10 0.16 0.19 -0.55 8.29 8.18 1o7kA1 TYR 24 HA -0.19 0.33 1.02 -0.75 4.56 4.97 1o7kA1 TYR 24 HB2 -0.16 -0.06 0.11 -0.04 3.06 2.90 1o7kA1 TYR 24 HB3 -0.37 0.08 -0.03 -0.04 2.98 2.61 1o7kA1 TYR 24 HD2 -0.06 0.05 -0.19 -0.04 7.15 6.91 1o7kA1 TYR 24 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 1o7kA1 VAL 25 H -0.02 0.53 0.29 -0.55 8.24 8.48 1o7kA1 VAL 25 HA 0.16 0.13 0.75 -0.75 4.13 4.42 1o7kA1 VAL 25 HB 0.24 0.04 -0.12 -0.04 2.12 2.23 1o7kA1 VAL 25 HG13 0.20 -0.02 -0.21 -0.04 0.97 0.91 1o7kA1 VAL 25 HG23 0.13 0.01 -0.06 -0.04 0.95 1.00 1o7kA1 TYR 26 H 0.32 0.69 0.19 -0.55 8.29 8.94 1o7kA1 TYR 26 HA 0.02 0.27 0.85 -0.75 4.56 4.95 1o7kA1 TYR 26 HB2 0.19 0.11 0.16 -0.04 3.06 3.48 1o7kA1 TYR 26 HB3 -0.34 0.04 0.12 -0.04 2.98 2.77 1o7kA1 TYR 26 HD2 0.11 0.09 -0.02 -0.04 7.15 7.29 1o7kA1 TYR 26 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.74 1o7kA1 PHE 28 HA -0.00 -0.02 0.52 -0.75 4.62 4.36 1o7kA1 PHE 28 HB2 0.10 -0.01 0.08 -0.04 3.15 3.28 1o7kA1 PHE 28 HB3 0.01 0.02 -0.14 -0.04 3.06 2.91 1o7kA1 PHE 28 HD2 0.07 0.07 -0.28 -0.04 7.28 7.10 1o7kA1 PHE 28 HE2 0.17 0.01 -0.09 -0.04 7.38 7.42 1o7kA1 PHE 28 HZ 0.15 -0.04 -0.08 -0.04 7.32 7.32 1o7kA1 LEU 29 H 0.05 0.57 0.32 -0.55 8.37 8.76 1o7kA1 LEU 29 HA 0.04 0.20 0.90 -0.75 4.35 4.74 1o7kA1 LEU 29 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1o7kA1 LEU 29 HB3 0.02 -0.07 0.18 -0.04 1.64 1.73 1o7kA1 LEU 29 HG 0.04 0.03 -0.31 -0.04 1.64 1.36 1o7kA1 LEU 29 HD13 0.04 0.02 -0.19 -0.04 0.93 0.76 1o7kA1 LEU 29 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1o7kA1 VAL 30 H 0.07 0.67 0.35 -0.55 8.24 8.78 1o7kA1 VAL 30 HA -0.17 0.23 0.85 -0.75 4.13 4.28 1o7kA1 VAL 30 HB 0.18 -0.07 0.19 -0.04 2.12 2.38 1o7kA1 VAL 30 HG13 -0.58 0.01 -0.15 -0.04 0.97 0.21 1o7kA1 VAL 30 HG23 0.06 0.07 -0.08 -0.04 0.95 0.96 1o7kA1 LYS 31 H -0.16 0.72 0.37 -0.55 8.42 8.79 1o7kA1 LYS 31 HA 0.05 0.31 1.04 -0.75 4.32 4.96 1o7kA1 LYS 31 HB2 0.03 -0.04 -0.00 -0.04 1.87 1.82 1o7kA1 LYS 31 HB3 -0.00 -0.10 0.22 -0.04 1.79 1.86 1o7kA1 LYS 31 HG2 0.01 0.10 -0.17 -0.04 1.46 1.36 1o7kA1 LYS 31 HG3 0.04 0.11 -0.10 -0.04 1.46 1.46 1o7kA1 LYS 31 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 1o7kA1 LYS 31 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1o7kA1 LYS 31 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 1o7kA1 LYS 31 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.91 1o7kA1 TRP 32 H 0.24 0.73 0.23 -0.55 7.97 8.62 1o7kA1 TRP 32 HA -0.07 0.24 0.75 -0.75 4.62 4.79 1o7kA1 TRP 32 HB2 -0.06 -0.08 0.09 -0.04 3.23 3.15 1o7kA1 TRP 32 HB3 -0.11 -0.15 0.23 -0.04 3.23 3.16 1o7kA1 TRP 32 HD1 -0.01 0.10 -0.17 -0.04 7.22 7.10 1o7kA1 TRP 32 HE1 0.02 0.06 -0.10 -0.04 10.20 10.13 1o7kA1 TRP 32 HE3 -0.06 -0.05 -0.11 -0.04 7.59 7.33 1o7kA1 TRP 32 HZ2 0.05 0.14 -0.33 -0.04 7.44 7.26 1o7kA1 TRP 32 HZ3 0.05 -0.00 -0.25 -0.04 7.13 6.88 1o7kA1 TRP 32 HH2 0.07 0.18 -0.13 -0.04 7.19 7.26 1o7kA1 GLN 33 H 0.04 0.21 0.30 -0.55 8.47 8.48 1o7kA1 GLN 33 HA -0.29 0.12 0.43 -0.75 4.36 3.87 1o7kA1 GLN 33 HB2 -0.81 0.05 0.05 -0.04 2.15 1.40 1o7kA1 GLN 33 HB3 -1.21 -0.02 0.19 -0.04 2.02 0.93 1o7kA1 GLN 33 HG2 -0.13 -0.02 -0.09 -0.04 2.40 2.12 1o7kA1 GLN 33 HG3 -0.22 0.29 0.10 -0.04 2.39 2.52 1o7kA1 GLN 33 HE21 -0.05 0.01 0.08 -0.04 6.97 6.98 1o7kA1 GLN 33 HE22 -0.04 0.02 0.08 -0.04 7.69 7.71 1o7kA1 ASP 34 H 0.02 0.04 -0.12 -0.55 8.40 7.79 1o7kA1 ASP 34 HA -0.01 0.20 0.64 -0.75 4.63 4.70 1o7kA1 ASP 34 HB2 0.00 0.03 0.17 -0.04 2.71 2.87 1o7kA1 ASP 34 HB3 -0.02 0.04 0.09 -0.04 2.70 2.78 1o7kA1 LEU 35 H 0.03 0.46 -0.71 -0.55 8.37 7.60 1o7kA1 LEU 35 HA 0.04 0.13 0.23 -0.75 4.35 4.00 1o7kA1 LEU 35 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1o7kA1 LEU 35 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 1o7kA1 LEU 35 HG 0.01 -0.02 -0.49 -0.04 1.64 1.10 1o7kA1 LEU 35 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1o7kA1 LEU 35 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1o7kA1 SER 36 H 0.08 -0.06 -0.58 -0.55 8.46 7.34 1o7kA1 SER 36 HA 0.06 0.11 0.58 -0.75 4.49 4.48 1o7kA1 SER 36 HB2 0.05 0.04 0.08 -0.04 3.95 4.07 1o7kA1 SER 36 HB3 0.04 0.03 0.04 -0.04 3.93 3.99 1o7kA1 GLU 37 H 0.09 0.20 0.20 -0.55 8.60 8.54 1o7kA1 GLU 37 HA 0.17 0.50 1.00 -0.75 4.29 5.20 1o7kA1 GLU 37 HB2 0.06 -0.07 0.06 -0.04 2.09 2.10 1o7kA1 GLU 37 HB3 0.07 -0.02 -0.09 -0.04 1.99 1.90 1o7kA1 GLU 37 HG2 0.06 0.05 -0.20 -0.04 2.34 2.21 1o7kA1 GLU 37 HG3 0.06 0.12 -0.37 -0.04 2.34 2.11 1o7kA1 LYS 38 H 0.20 0.57 0.34 -0.55 8.42 8.98 1o7kA1 LYS 38 HA 0.09 0.09 0.82 -0.75 4.32 4.56 1o7kA1 LYS 38 HB2 0.26 0.06 0.05 -0.04 1.87 2.20 1o7kA1 LYS 38 HB3 0.12 0.06 0.02 -0.04 1.79 1.95 1o7kA1 LYS 38 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 1o7kA1 LYS 38 HG3 0.11 -0.08 -0.42 -0.04 1.46 1.03 1o7kA1 LYS 38 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.49 1o7kA1 LYS 38 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1o7kA1 LYS 38 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1o7kA1 LYS 38 HE3 -0.18 -0.04 -0.04 -0.04 2.99 2.69 1o7kA1 VAL 39 H 0.07 0.10 0.16 -0.55 8.24 8.02 1o7kA1 VAL 39 HA 0.01 0.43 1.08 -0.75 4.13 4.90 1o7kA1 VAL 39 HB 0.01 -0.08 0.11 -0.04 2.12 2.11 1o7kA1 VAL 39 HG13 -0.43 0.01 -0.23 -0.04 0.97 0.28 1o7kA1 VAL 39 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 1o7kA1 VAL 40 H 0.03 0.75 0.39 -0.55 8.24 8.87 1o7kA1 VAL 40 HA 0.13 0.08 0.92 -0.75 4.13 4.51 1o7kA1 VAL 40 HB 0.06 -0.02 0.02 -0.04 2.12 2.15 1o7kA1 VAL 40 HG13 0.14 0.02 -0.32 -0.04 0.97 0.77 1o7kA1 VAL 40 HG23 0.19 0.02 -0.02 -0.04 0.95 1.11 1o7kA1 TYR 41 H 0.28 0.17 0.15 -0.55 8.29 8.34 1o7kA1 TYR 41 HA 0.14 0.40 0.84 -0.75 4.56 5.19 1o7kA1 TYR 41 HB2 0.06 -0.02 0.12 -0.04 3.06 3.18 1o7kA1 TYR 41 HB3 0.07 -0.09 -0.05 -0.04 2.98 2.87 1o7kA1 TYR 41 HD2 0.04 -0.02 -0.11 -0.04 7.15 7.01 1o7kA1 TYR 41 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 1o7kA1 ARG 42 H 0.32 0.62 0.26 -0.55 8.46 9.11 1o7kA1 ARG 42 HA 0.14 0.12 0.98 -0.75 4.34 4.83 1o7kA1 ARG 42 HB2 0.40 -0.00 0.00 -0.04 1.90 2.26 1o7kA1 ARG 42 HB3 0.14 -0.03 -0.04 -0.04 1.80 1.83 1o7kA1 ARG 42 HG2 -0.00 -0.10 -0.67 -0.04 1.67 0.86 1o7kA1 ARG 42 HG3 -0.48 0.06 -0.19 -0.04 1.67 1.01 1o7kA1 ARG 42 HD2 -0.77 -0.09 -0.03 -0.04 3.22 2.29 1o7kA1 ARG 42 HD3 -0.18 0.03 0.05 -0.04 3.22 3.07 1o7kA1 ARG 43 H 0.19 0.16 0.20 -0.55 8.46 8.46 1o7kA1 ARG 43 HA 0.34 0.23 0.82 -0.75 4.34 4.98 1o7kA1 ARG 43 HB2 0.15 -0.11 0.13 -0.04 1.90 2.03 1o7kA1 ARG 43 HB3 0.21 -0.02 0.19 -0.04 1.80 2.14 1o7kA1 ARG 43 HG2 0.32 0.12 -0.03 -0.04 1.67 2.03 1o7kA1 ARG 43 HG3 0.17 0.00 0.07 -0.04 1.67 1.87 1o7kA1 ARG 43 HD2 -0.25 0.06 -0.03 -0.04 3.22 2.96 1o7kA1 ARG 43 HD3 -0.04 0.00 0.03 -0.04 3.22 3.17 1o7kA1 PHE 44 H 0.46 0.23 0.23 -0.55 8.34 8.71 1o7kA1 PHE 44 HA 0.15 0.14 0.27 -0.75 4.62 4.43 1o7kA1 PHE 44 HB2 0.13 0.05 0.14 -0.04 3.15 3.43 1o7kA1 PHE 44 HB3 0.11 -0.02 0.08 -0.04 3.06 3.19 1o7kA1 PHE 44 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.10 1o7kA1 PHE 44 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1o7kA1 PHE 44 HZ 0.16 0.23 -0.07 -0.04 7.32 7.60 1o7kA1 THR 45 H 0.21 0.08 -0.13 -0.55 8.28 7.89 1o7kA1 THR 45 HA 0.07 0.09 0.51 -0.75 4.39 4.30 1o7kA1 THR 45 HB 0.10 -0.04 0.06 -0.04 4.32 4.40 1o7kA1 THR 45 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 1o7kA1 GLU 46 H 0.13 0.12 -0.23 -0.55 8.60 8.07 1o7kA1 GLU 46 HA 0.13 0.06 0.52 -0.75 4.29 4.25 1o7kA1 GLU 46 HB2 0.23 0.12 0.11 -0.04 2.09 2.50 1o7kA1 GLU 46 HB3 0.37 0.09 0.01 -0.04 1.99 2.41 1o7kA1 GLU 46 HG2 0.13 0.04 0.05 -0.04 2.34 2.52 1o7kA1 GLU 46 HG3 0.11 -0.13 0.05 -0.04 2.34 2.33 1o7kA1 ILE 47 H 0.06 0.31 -0.21 -0.55 8.25 7.85 1o7kA1 ILE 47 HA -0.17 0.10 0.43 -0.75 4.18 3.79 1o7kA1 ILE 47 HB -0.29 0.04 0.08 -0.04 1.89 1.69 1o7kA1 ILE 47 HG12 0.22 0.05 -0.09 -0.04 1.49 1.64 1o7kA1 ILE 47 HG13 0.25 0.06 -0.13 -0.04 1.21 1.35 1o7kA1 ILE 47 HG23 -0.12 0.01 -0.12 -0.04 0.93 0.65 1o7kA1 ILE 47 HD13 0.41 -0.01 -0.12 -0.04 0.88 1.12 1o7kA1 TYR 48 H -0.23 0.49 -0.11 -0.55 8.29 7.89 1o7kA1 TYR 48 HA -0.20 0.09 0.39 -0.75 4.56 4.08 1o7kA1 TYR 48 HB2 -0.56 0.08 0.13 -0.04 3.06 2.66 1o7kA1 TYR 48 HB3 -0.14 0.02 0.13 -0.04 2.98 2.95 1o7kA1 TYR 48 HD2 -0.07 0.03 -0.10 -0.04 7.15 6.97 1o7kA1 TYR 48 HE2 0.09 0.11 -0.14 -0.04 6.85 6.88 1o7kA1 GLU 49 H 0.03 0.44 -0.16 -0.55 8.60 8.37 1o7kA1 GLU 49 HA -0.06 0.00 0.47 -0.75 4.29 3.94 1o7kA1 GLU 49 HB2 0.05 0.11 0.11 -0.04 2.09 2.32 1o7kA1 GLU 49 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.94 1o7kA1 GLU 49 HG2 0.09 0.19 0.12 -0.04 2.34 2.69 1o7kA1 GLU 49 HG3 0.06 -0.05 0.02 -0.04 2.34 2.33 1o7kA1 PHE 50 H -0.06 0.45 -0.28 -0.55 8.34 7.89 1o7kA1 PHE 50 HA -0.07 0.00 0.47 -0.75 4.62 4.27 1o7kA1 PHE 50 HB2 -1.30 -0.02 0.09 -0.04 3.15 1.88 1o7kA1 PHE 50 HB3 -0.86 0.14 0.20 -0.04 3.06 2.50 1o7kA1 PHE 50 HD2 -0.58 0.04 -0.09 -0.04 7.28 6.61 1o7kA1 PHE 50 HE2 -0.08 -0.03 -0.15 -0.04 7.38 7.09 1o7kA1 PHE 50 HZ 0.06 0.05 -0.06 -0.04 7.32 7.33 1o7kA1 HIS 51 H -0.03 0.52 -0.16 -0.55 8.41 8.20 1o7kA1 HIS 51 HA -0.31 0.05 0.38 -0.75 4.63 4.00 1o7kA1 HIS 51 HB2 -0.17 0.03 0.06 -0.04 3.26 3.15 1o7kA1 HIS 51 HB3 -0.43 0.13 0.20 -0.04 3.20 3.06 1o7kA1 HIS 51 HD2 -0.41 -0.04 -0.09 -0.04 6.97 6.37 1o7kA1 HIS 51 HE1 0.18 0.46 -0.03 -0.04 7.75 8.31 1o7kA1 LYS 52 H -0.31 0.51 -0.12 -0.55 8.42 7.94 1o7kA1 LYS 52 HA -0.37 0.03 0.38 -0.75 4.32 3.61 1o7kA1 LYS 52 HB2 -0.21 0.06 0.15 -0.04 1.87 1.83 1o7kA1 LYS 52 HB3 -0.17 -0.05 -0.00 -0.04 1.79 1.53 1o7kA1 LYS 52 HG2 -0.32 -0.01 0.02 -0.04 1.46 1.10 1o7kA1 LYS 52 HG3 -0.76 0.17 0.05 -0.04 1.46 0.88 1o7kA1 LYS 52 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1o7kA1 LYS 52 HD3 0.10 -0.05 -0.01 -0.04 1.68 1.68 1o7kA1 LYS 52 HE2 0.14 -0.04 -0.09 -0.04 2.99 2.96 1o7kA1 LYS 52 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.95 1o7kA1 THR 53 H -0.22 0.49 -0.24 -0.55 8.28 7.76 1o7kA1 THR 53 HA -0.21 -0.02 0.47 -0.75 4.39 3.88 1o7kA1 THR 53 HB -0.21 0.14 0.14 -0.04 4.32 4.35 1o7kA1 THR 53 HG23 -0.54 -0.02 -0.07 -0.04 1.22 0.55 1o7kA1 LEU 54 H -0.34 0.48 -0.21 -0.55 8.37 7.76 1o7kA1 LEU 54 HA -0.02 -0.03 0.40 -0.75 4.35 3.94 1o7kA1 LEU 54 HB2 -0.63 0.05 0.12 -0.04 1.64 1.14 1o7kA1 LEU 54 HB3 -0.30 0.12 0.14 -0.04 1.64 1.55 1o7kA1 LEU 54 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 1o7kA1 LEU 54 HD13 0.13 -0.02 0.03 -0.04 0.93 1.03 1o7kA1 LEU 54 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1o7kA1 LYS 55 H -0.30 0.44 -0.15 -0.55 8.42 7.86 1o7kA1 LYS 55 HA -0.08 0.03 0.32 -0.75 4.32 3.84 1o7kA1 LYS 55 HB2 -0.26 0.06 0.10 -0.04 1.87 1.73 1o7kA1 LYS 55 HB3 -0.14 -0.08 -0.09 -0.04 1.79 1.45 1o7kA1 LYS 55 HG2 -0.16 -0.02 0.00 -0.04 1.46 1.25 1o7kA1 LYS 55 HG3 -0.35 0.03 -0.01 -0.04 1.46 1.09 1o7kA1 LYS 55 HD2 -0.30 0.02 -0.05 -0.04 1.69 1.32 1o7kA1 LYS 55 HD3 -0.63 -0.02 -0.09 -0.04 1.68 0.90 1o7kA1 LYS 55 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1o7kA1 LYS 55 HE3 -0.07 0.05 -0.03 -0.04 2.99 2.90 1o7kA1 GLU 56 H -0.16 0.35 -0.34 -0.55 8.60 7.90 1o7kA1 GLU 56 HA -0.10 -0.05 0.17 -0.75 4.29 3.55 1o7kA1 GLU 56 HB2 -0.16 0.19 0.16 -0.04 2.09 2.24 1o7kA1 GLU 56 HB3 -0.12 -0.12 0.11 -0.04 1.99 1.82 1o7kA1 GLU 56 HG2 -0.09 -0.11 0.01 -0.04 2.34 2.11 1o7kA1 GLU 56 HG3 -0.13 0.24 0.06 -0.04 2.34 2.47 1o7kA1 PHE 58 HA -0.05 -0.13 0.35 -0.75 4.62 4.03 1o7kA1 PHE 58 HB2 -0.07 0.12 0.15 -0.04 3.15 3.30 1o7kA1 PHE 58 HB3 -0.05 -0.22 0.12 -0.04 3.06 2.86 1o7kA1 PHE 58 HD2 -0.05 0.08 0.08 -0.04 7.28 7.35 1o7kA1 PHE 58 HE2 -0.01 -0.03 0.03 -0.04 7.38 7.33 1o7kA1 PHE 58 HZ 0.01 0.06 0.12 -0.04 7.32 7.47 1o7kA1 PRO 59 HA -0.01 0.18 0.29 -0.51 4.44 4.39 1o7kA1 PRO 59 HB2 -0.01 -0.10 0.01 -0.04 2.28 2.14 1o7kA1 PRO 59 HB3 -0.03 0.00 0.04 -0.04 2.02 1.99 1o7kA1 PRO 59 HG2 -0.05 -0.07 0.13 -0.04 2.03 2.00 1o7kA1 PRO 59 HG3 -0.06 0.21 0.13 -0.04 2.03 2.27 1o7kA1 PRO 59 HD2 -0.04 -0.09 0.27 -0.04 3.68 3.79 1o7kA1 PRO 59 HD3 -0.11 0.46 0.83 -0.04 3.65 4.79 1o7kA1 ILE 60 H 0.03 0.17 -0.14 -0.55 8.25 7.76 1o7kA1 ILE 60 HA 0.01 -0.06 0.43 -0.75 4.18 3.80 1o7kA1 ILE 60 HB 0.03 0.01 0.12 -0.04 1.89 2.02 1o7kA1 ILE 60 HG12 0.01 0.03 0.04 -0.04 1.49 1.52 1o7kA1 ILE 60 HG13 0.00 -0.06 0.05 -0.04 1.21 1.16 1o7kA1 ILE 60 HG23 0.01 0.02 -0.10 -0.04 0.93 0.81 1o7kA1 ILE 60 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1o7kA1 GLU 61 H 0.05 0.12 -0.13 -0.55 8.60 8.10 1o7kA1 GLU 61 HA -0.02 0.17 0.42 -0.75 4.29 4.11 1o7kA1 GLU 61 HB2 0.01 0.13 0.10 -0.04 2.09 2.28 1o7kA1 GLU 61 HB3 -0.07 -0.00 0.11 -0.04 1.99 1.98 1o7kA1 GLU 61 HG2 -0.10 0.03 0.05 -0.04 2.34 2.28 1o7kA1 GLU 61 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1o7kA1 ALA 62 H 0.01 0.30 -0.50 -0.55 8.40 7.67 1o7kA1 ALA 62 HA -0.05 0.09 0.71 -0.75 4.34 4.34 1o7kA1 ALA 62 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 1o7kA1 GLY 63 H -0.01 0.44 -0.38 -0.55 8.43 7.94 1o7kA1 GLY 63 HA2 0.00 0.13 0.10 -0.51 4.01 3.73 1o7kA1 GLY 63 HA3 0.00 0.06 0.21 -0.51 4.01 3.78 1o7kA1 ALA 64 H -0.01 0.36 -0.27 -0.55 8.40 7.93 1o7kA1 ALA 64 HA 0.00 0.11 0.44 -0.75 4.34 4.15 1o7kA1 ALA 64 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.33 1o7kA1 ILE 65 H -0.00 0.11 -0.19 -0.55 8.25 7.62 1o7kA1 ILE 65 HA -0.00 0.12 0.68 -0.75 4.18 4.22 1o7kA1 ILE 65 HB -0.00 -0.06 0.10 -0.04 1.89 1.89 1o7kA1 ILE 65 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 1o7kA1 ILE 65 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.01 1o7kA1 ILE 65 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1o7kA1 ILE 65 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1o7kA1 ASN 66 H 0.00 0.10 -0.03 -0.55 8.53 8.06 1o7kA1 ASN 66 HA 0.01 0.25 0.83 -0.75 4.76 5.09 1o7kA1 ASN 66 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 1o7kA1 ASN 66 HB3 0.00 -0.00 0.17 -0.04 2.79 2.92 1o7kA1 ASN 66 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1o7kA1 ASN 66 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1o7kA1 PRO 67 HA 0.02 0.24 0.56 -0.51 4.44 4.75 1o7kA1 PRO 67 HB2 0.02 -0.07 0.03 -0.04 2.28 2.21 1o7kA1 PRO 67 HB3 0.03 0.03 0.09 -0.04 2.02 2.14 1o7kA1 PRO 67 HG2 0.02 -0.05 0.08 -0.04 2.03 2.03 1o7kA1 PRO 67 HG3 0.02 0.17 0.07 -0.04 2.03 2.25 1o7kA1 PRO 67 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 1o7kA1 PRO 67 HD3 0.01 0.44 -0.04 -0.04 3.65 4.02 1o7kA1 GLU 68 H 0.01 0.04 -0.28 -0.55 8.60 7.82 1o7kA1 GLU 68 HA 0.02 0.16 0.56 -0.75 4.29 4.27 1o7kA1 GLU 68 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 1o7kA1 GLU 68 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1o7kA1 GLU 68 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1o7kA1 GLU 68 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1o7kA1 ASN 69 H 0.01 0.29 -0.24 -0.55 8.53 8.04 1o7kA1 ASN 69 HA 0.00 0.12 0.60 -0.75 4.76 4.73 1o7kA1 ASN 69 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 1o7kA1 ASN 69 HB3 -0.00 -0.00 0.15 -0.04 2.79 2.89 1o7kA1 ASN 69 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 1o7kA1 ASN 69 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 1o7kA1 ARG 70 H 0.01 0.19 -0.54 -0.55 8.46 7.57 1o7kA1 ARG 70 HA -0.02 0.06 0.27 -0.75 4.34 3.90 1o7kA1 ARG 70 HB2 0.01 0.01 -0.05 -0.04 1.90 1.83 1o7kA1 ARG 70 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 1o7kA1 ARG 70 HG2 -0.09 0.07 -0.30 -0.04 1.67 1.31 1o7kA1 ARG 70 HG3 -0.06 -0.07 -0.22 -0.04 1.67 1.28 1o7kA1 ARG 70 HD2 -0.05 0.08 -0.11 -0.04 3.22 3.10 1o7kA1 ARG 70 HD3 -0.10 -0.12 -0.09 -0.04 3.22 2.87 1o7kA1 ILE 71 H -0.04 0.41 0.39 -0.55 8.25 8.47 1o7kA1 ILE 71 HA -0.03 0.15 0.77 -0.75 4.18 4.33 1o7kA1 ILE 71 HB -0.05 0.00 0.09 -0.04 1.89 1.89 1o7kA1 ILE 71 HG12 -0.05 0.01 0.18 -0.04 1.49 1.58 1o7kA1 ILE 71 HG13 -0.08 0.05 -0.12 -0.04 1.21 1.02 1o7kA1 ILE 71 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 1o7kA1 ILE 71 HD13 -0.07 -0.03 0.04 -0.04 0.88 0.78 1o7kA1 ILE 72 H -0.07 0.35 0.22 -0.55 8.25 8.20 1o7kA1 ILE 72 HA -0.09 0.09 0.45 -0.75 4.18 3.87 1o7kA1 ILE 72 HB -0.08 -0.04 0.07 -0.04 1.89 1.81 1o7kA1 ILE 72 HG12 -0.11 0.01 -0.06 -0.04 1.49 1.29 1o7kA1 ILE 72 HG13 -0.07 -0.05 -0.21 -0.04 1.21 0.84 1o7kA1 ILE 72 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.76 1o7kA1 ILE 72 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1o7kA1 PRO 73 HA 0.01 0.01 0.29 -0.51 4.44 4.25 1o7kA1 PRO 73 HB2 0.09 0.05 -0.04 -0.04 2.28 2.34 1o7kA1 PRO 73 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 1o7kA1 PRO 73 HG2 -0.64 -0.03 0.01 -0.04 2.03 1.34 1o7kA1 PRO 73 HG3 -0.37 0.07 0.02 -0.04 2.03 1.71 1o7kA1 PRO 73 HD2 -0.12 0.02 0.14 -0.04 3.68 3.68 1o7kA1 PRO 73 HD3 -0.13 0.26 0.11 -0.04 3.65 3.85 1o7kA1 HIS 74 H 0.25 0.06 0.11 -0.55 8.41 8.30 1o7kA1 HIS 74 HA 0.22 0.14 0.66 -0.75 4.63 4.89 1o7kA1 HIS 74 HB2 0.08 -0.04 0.02 -0.04 3.26 3.29 1o7kA1 HIS 74 HB3 0.09 -0.06 -0.05 -0.04 3.20 3.15 1o7kA1 HIS 74 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.95 1o7kA1 HIS 74 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.71 1o7kA1 LEU 75 H 0.18 0.23 0.05 -0.55 8.37 8.28 1o7kA1 LEU 75 HA 0.10 0.17 0.71 -0.75 4.35 4.57 1o7kA1 LEU 75 HB2 -0.58 0.09 -0.31 -0.04 1.64 0.81 1o7kA1 LEU 75 HB3 -0.80 -0.05 -0.01 -0.04 1.64 0.75 1o7kA1 LEU 75 HG 0.17 0.11 -0.20 -0.04 1.64 1.68 1o7kA1 LEU 75 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.69 1o7kA1 LEU 75 HD23 -0.56 -0.03 -0.15 -0.04 0.89 0.11 1o7kA1 PRO 76 HA 0.22 -0.01 0.51 -0.51 4.44 4.66 1o7kA1 PRO 76 HB2 0.12 0.04 -0.09 -0.04 2.28 2.31 1o7kA1 PRO 76 HB3 -0.10 -0.01 0.04 -0.04 2.02 1.92 1o7kA1 PRO 76 HG2 0.13 0.02 0.02 -0.04 2.03 2.16 1o7kA1 PRO 76 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1o7kA1 PRO 76 HD2 0.28 0.09 0.13 -0.04 3.68 4.14 1o7kA1 PRO 76 HD3 0.15 0.20 0.07 -0.04 3.65 4.03 1o7kA1 ALA 77 H 0.42 0.06 0.17 -0.55 8.40 8.51 1o7kA1 ALA 77 HA -0.72 0.16 0.39 -0.75 4.34 3.42 1o7kA1 ALA 77 HB3 -0.01 0.00 0.12 -0.04 1.41 1.47 1o7kA1 PRO 78 HA 0.36 0.11 0.45 -0.51 4.44 4.85 1o7kA1 PRO 78 HB2 -0.00 0.01 0.04 -0.04 2.28 2.28 1o7kA1 PRO 78 HB3 0.19 -0.00 0.07 -0.04 2.02 2.24 1o7kA1 PRO 78 HG2 -0.09 0.04 0.08 -0.04 2.03 2.02 1o7kA1 PRO 78 HG3 0.09 0.06 0.05 -0.04 2.03 2.19 1o7kA1 PRO 78 HD2 -0.62 0.08 0.21 -0.04 3.68 3.31 1o7kA1 PRO 78 HD3 -1.39 0.23 0.19 -0.04 3.65 2.64 1o7kA1 LYS 79 H -0.19 0.08 -0.30 -0.55 8.42 7.47 1o7kA1 LYS 79 HA -0.14 0.09 0.29 -0.75 4.32 3.81 1o7kA1 LYS 79 HB2 -0.37 0.01 0.04 -0.04 1.87 1.51 1o7kA1 LYS 79 HB3 -0.25 -0.01 0.05 -0.04 1.79 1.53 1o7kA1 LYS 79 HG2 -0.53 -0.07 -0.07 -0.04 1.46 0.75 1o7kA1 LYS 79 HG3 -1.31 0.08 -0.30 -0.04 1.46 -0.12 1o7kA1 LYS 79 HD2 -0.65 0.00 -0.07 -0.04 1.69 0.94 1o7kA1 LYS 79 HD3 -0.35 -0.00 -0.03 -0.04 1.68 1.26 1o7kA1 LYS 79 HE2 -0.39 -0.02 -0.03 -0.04 2.99 2.51 1o7kA1 LYS 79 HE3 -1.05 0.01 -0.06 -0.04 2.99 1.85 1o7kA1 TRP 80 H -0.14 0.47 -0.48 -0.55 7.97 7.27 1o7kA1 TRP 80 HA -0.20 0.06 0.46 -0.75 4.62 4.18 1o7kA1 TRP 80 HB2 -0.57 0.16 -0.02 -0.04 3.23 2.75 1o7kA1 TRP 80 HB3 -0.48 -0.03 0.07 -0.04 3.23 2.75 1o7kA1 TRP 80 HD1 -0.11 -0.08 0.07 -0.04 7.22 7.06 1o7kA1 TRP 80 HE1 -0.03 0.00 0.01 -0.04 10.20 10.15 1o7kA1 TRP 80 HE3 -0.14 0.02 0.02 -0.04 7.59 7.45 1o7kA1 TRP 80 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 1o7kA1 TRP 80 HZ3 -0.06 -0.01 -0.02 -0.04 7.13 6.99 1o7kA1 TRP 80 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 1o7kA1 PHE 81 H 0.02 0.49 -0.35 -0.55 8.34 7.94 1o7kA1 PHE 81 HA -0.01 0.12 0.91 -0.75 4.62 4.89 1o7kA1 PHE 81 HB2 -0.14 0.07 0.16 -0.04 3.15 3.19 1o7kA1 PHE 81 HB3 -0.13 -0.06 -0.00 -0.04 3.06 2.82 1o7kA1 PHE 81 HD2 -0.21 -0.00 -0.08 -0.04 7.28 6.95 1o7kA1 PHE 81 HE2 -0.15 0.10 -0.17 -0.04 7.38 7.12 1o7kA1 PHE 81 HZ -0.10 -0.00 -0.05 -0.04 7.32 7.13 1o7kA1 ASP 82 H 0.08 0.26 0.13 -0.55 8.40 8.33 1o7kA1 ASP 82 HA 0.04 0.12 0.56 -0.75 4.63 4.60 1o7kA1 ASP 82 HB2 0.01 -0.12 0.16 -0.04 2.71 2.72 1o7kA1 ASP 82 HB3 0.01 0.17 -0.17 -0.04 2.70 2.66 1o7kA1 GLY 83 H 0.02 0.13 0.14 -0.55 8.43 8.18 1o7kA1 GLY 83 HA2 0.01 0.07 0.38 -0.51 4.01 3.97 1o7kA1 GLY 83 HA3 0.01 0.12 0.54 -0.51 4.01 4.17 1o7kA1 GLN 84 H 0.00 0.18 0.17 -0.55 8.47 8.27 1o7kA1 GLN 84 HA 0.00 0.14 0.27 -0.75 4.36 4.02 1o7kA1 GLN 84 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1o7kA1 GLN 84 HB3 0.01 -0.01 0.12 -0.04 2.02 2.11 1o7kA1 GLN 84 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.27 1o7kA1 GLN 84 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 1o7kA1 GLN 84 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1o7kA1 GLN 84 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1o7kA1 ARG 85 H -0.02 0.14 -0.19 -0.55 8.46 7.84 1o7kA1 ARG 85 HA -0.10 0.22 0.92 -0.75 4.34 4.62 1o7kA1 ARG 85 HB2 -0.02 0.06 0.06 -0.04 1.90 1.96 1o7kA1 ARG 85 HB3 -0.04 -0.03 0.18 -0.04 1.80 1.87 1o7kA1 ARG 85 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 1o7kA1 ARG 85 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.37 1o7kA1 ARG 85 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1o7kA1 ARG 85 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1o7kA1 ALA 86 H -0.09 0.36 -0.35 -0.55 8.40 7.77 1o7kA1 ALA 86 HA -0.03 0.09 0.24 -0.75 4.34 3.90 1o7kA1 ALA 86 HB3 -0.05 0.03 -0.15 -0.04 1.41 1.20 1o7kA1 ALA 87 H -0.49 0.12 -0.28 -0.55 8.40 7.21 1o7kA1 ALA 87 HA -0.46 0.09 0.24 -0.75 4.34 3.45 1o7kA1 ALA 87 HB3 -1.78 0.01 -0.03 -0.04 1.41 -0.43 1o7kA1 GLU 88 H -0.42 0.07 -0.24 -0.55 8.60 7.46 1o7kA1 GLU 88 HA 0.03 0.07 0.39 -0.75 4.29 4.03 1o7kA1 GLU 88 HB2 -0.06 0.09 0.09 -0.04 2.09 2.17 1o7kA1 GLU 88 HB3 0.03 0.01 -0.00 -0.04 1.99 1.99 1o7kA1 GLU 88 HG2 0.10 0.03 0.03 -0.04 2.34 2.46 1o7kA1 GLU 88 HG3 0.31 0.01 0.01 -0.04 2.34 2.63 1o7kA1 ASN 89 H -0.15 0.44 -0.33 -0.55 8.53 7.95 1o7kA1 ASN 89 HA -0.01 -0.00 0.18 -0.75 4.76 4.18 1o7kA1 ASN 89 HB2 0.03 0.08 0.10 -0.04 2.88 3.04 1o7kA1 ASN 89 HB3 0.18 -0.02 0.03 -0.04 2.79 2.94 1o7kA1 ASN 89 HD21 0.02 -0.11 -0.08 -0.04 7.03 6.82 1o7kA1 ASN 89 HD22 0.07 0.02 -0.15 -0.04 7.74 7.65 1o7kA1 ARG 90 H -0.34 0.37 -0.37 -0.55 8.46 7.57 1o7kA1 ARG 90 HA -0.73 0.08 0.44 -0.75 4.34 3.38 1o7kA1 ARG 90 HB2 -0.57 0.09 0.02 -0.04 1.90 1.40 1o7kA1 ARG 90 HB3 -0.94 -0.04 0.08 -0.04 1.80 0.86 1o7kA1 ARG 90 HG2 -2.64 -0.02 -0.04 -0.04 1.67 -1.07 1o7kA1 ARG 90 HG3 -0.75 0.29 0.05 -0.04 1.67 1.21 1o7kA1 ARG 90 HD2 -0.66 -0.05 -0.01 -0.04 3.22 2.47 1o7kA1 ARG 90 HD3 -2.40 0.02 -0.01 -0.04 3.22 0.79 1o7kA1 GLN 91 H -0.08 0.52 -0.35 -0.55 8.47 8.02 1o7kA1 GLN 91 HA -0.05 0.03 0.22 -0.75 4.36 3.81 1o7kA1 GLN 91 HB2 0.04 0.11 0.15 -0.04 2.15 2.41 1o7kA1 GLN 91 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 1o7kA1 GLN 91 HG2 0.23 -0.05 -0.04 -0.04 2.40 2.51 1o7kA1 GLN 91 HG3 0.18 0.14 0.09 -0.04 2.39 2.75 1o7kA1 GLN 91 HE21 0.16 -0.04 0.03 -0.04 6.97 7.07 1o7kA1 GLN 91 HE22 0.12 0.17 0.12 -0.04 7.69 8.06 1o7kA1 GLY 92 H 0.00 0.25 -0.09 -0.55 8.43 8.05 1o7kA1 GLY 92 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 1o7kA1 GLY 92 HA3 0.03 0.07 0.33 -0.51 4.01 3.92 1o7kA1 THR 93 H 0.02 0.15 -0.29 -0.55 8.28 7.61 1o7kA1 THR 93 HA 0.10 0.05 0.36 -0.75 4.39 4.14 1o7kA1 THR 93 HB 0.02 0.16 0.11 -0.04 4.32 4.57 1o7kA1 THR 93 HG23 0.18 0.00 0.00 -0.04 1.22 1.37 1o7kA1 LEU 94 H -0.00 0.44 -0.14 -0.55 8.37 8.11 1o7kA1 LEU 94 HA 0.17 0.07 0.44 -0.75 4.35 4.28 1o7kA1 LEU 94 HB2 -0.03 0.04 0.10 -0.04 1.64 1.71 1o7kA1 LEU 94 HB3 0.19 -0.03 -0.04 -0.04 1.64 1.72 1o7kA1 LEU 94 HG -0.05 0.06 0.01 -0.04 1.64 1.61 1o7kA1 LEU 94 HD13 -0.47 -0.03 -0.09 -0.04 0.93 0.30 1o7kA1 LEU 94 HD23 0.19 -0.00 -0.05 -0.04 0.89 1.00 1o7kA1 THR 95 H 0.07 0.72 0.03 -0.55 8.28 8.55 1o7kA1 THR 95 HA 0.09 -0.03 0.59 -0.75 4.39 4.29 1o7kA1 THR 95 HB 0.05 0.10 0.21 -0.04 4.32 4.65 1o7kA1 THR 95 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.20 1o7kA1 GLU 96 H 0.09 0.51 -0.07 -0.55 8.60 8.58 1o7kA1 GLU 96 HA 0.06 0.02 0.47 -0.75 4.29 4.08 1o7kA1 GLU 96 HB2 0.08 0.10 0.17 -0.04 2.09 2.40 1o7kA1 GLU 96 HB3 0.11 0.09 -0.06 -0.04 1.99 2.09 1o7kA1 GLU 96 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 1o7kA1 GLU 96 HG3 0.05 -0.03 0.10 -0.04 2.34 2.42 1o7kA1 TYR 97 H 0.24 0.42 -0.18 -0.55 8.29 8.22 1o7kA1 TYR 97 HA 0.06 0.04 0.48 -0.75 4.56 4.39 1o7kA1 TYR 97 HB2 0.09 0.13 0.16 -0.04 3.06 3.40 1o7kA1 TYR 97 HB3 0.11 0.04 0.13 -0.04 2.98 3.22 1o7kA1 TYR 97 HD2 0.08 0.07 -0.18 -0.04 7.15 7.08 1o7kA1 TYR 97 HE2 0.19 0.06 -0.20 -0.04 6.85 6.85 1o7kA1 CYS 98 H 0.19 0.53 -0.16 -0.55 8.50 8.51 1o7kA1 CYS 98 HA -0.02 -0.00 0.26 -0.75 4.58 4.07 1o7kA1 CYS 98 HB2 0.06 0.04 0.18 -0.04 2.97 3.21 1o7kA1 CYS 98 HB3 -0.09 0.07 -0.02 -0.04 2.97 2.89 1o7kA1 SER 99 H 0.02 0.31 -0.17 -0.55 8.46 8.08 1o7kA1 SER 99 HA -0.03 0.05 0.37 -0.75 4.49 4.13 1o7kA1 SER 99 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1o7kA1 SER 99 HB3 0.04 -0.06 0.14 -0.04 3.93 4.00 1o7kA1 THR 100 H -0.03 0.41 -0.07 -0.55 8.28 8.04 1o7kA1 THR 100 HA -0.04 -0.02 0.42 -0.75 4.39 4.00 1o7kA1 THR 100 HB -0.11 0.07 0.19 -0.04 4.32 4.43 1o7kA1 THR 100 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.03 1o7kA1 LEU 101 H -0.20 0.51 -0.16 -0.55 8.37 7.97 1o7kA1 LEU 101 HA -0.16 -0.07 0.25 -0.75 4.35 3.62 1o7kA1 LEU 101 HB2 -0.28 0.23 0.12 -0.04 1.64 1.67 1o7kA1 LEU 101 HB3 -0.15 0.10 0.10 -0.04 1.64 1.64 1o7kA1 LEU 101 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1o7kA1 LEU 101 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.73 1o7kA1 LEU 101 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 1o7kA1 SER 103 HA -0.04 -0.16 0.31 -0.75 4.49 3.85 1o7kA1 SER 103 HB2 -0.03 -0.17 0.15 -0.04 3.95 3.86 1o7kA1 SER 103 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 1o7kA1 LEU 104 H -0.08 0.57 0.52 -0.55 8.37 8.83 1o7kA1 LEU 104 HA -0.08 0.03 0.57 -0.75 4.35 4.11 1o7kA1 LEU 104 HB2 -0.12 0.05 0.18 -0.04 1.64 1.72 1o7kA1 LEU 104 HB3 -0.14 -0.16 0.10 -0.04 1.64 1.40 1o7kA1 LEU 104 HG -0.11 0.36 -0.04 -0.04 1.64 1.81 1o7kA1 LEU 104 HD13 -0.14 -0.05 -0.04 -0.04 0.93 0.66 1o7kA1 LEU 104 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 1o7kA1 PRO 105 HA -0.07 0.08 0.49 -0.51 4.44 4.42 1o7kA1 PRO 105 HB2 -0.09 -0.11 0.08 -0.04 2.28 2.11 1o7kA1 PRO 105 HB3 -0.06 0.03 0.17 -0.04 2.02 2.12 1o7kA1 PRO 105 HG2 -0.09 -0.00 0.11 -0.04 2.03 2.00 1o7kA1 PRO 105 HG3 -0.06 0.06 0.13 -0.04 2.03 2.11 1o7kA1 PRO 105 HD2 -0.11 0.10 0.24 -0.04 3.68 3.86 1o7kA1 PRO 105 HD3 -0.07 0.23 0.25 -0.04 3.65 4.02 1o7kA1 THR 106 H -0.08 0.15 0.19 -0.55 8.28 8.00 1o7kA1 THR 106 HA -0.09 0.11 0.36 -0.75 4.39 4.02 1o7kA1 THR 106 HB -0.11 0.06 -0.00 -0.04 4.32 4.23 1o7kA1 THR 106 HG23 -0.12 0.03 0.05 -0.04 1.22 1.14 1o7kA1 LYS 107 H -0.07 0.05 -0.21 -0.55 8.42 7.64 1o7kA1 LYS 107 HA -0.00 0.08 0.37 -0.75 4.32 4.02 1o7kA1 LYS 107 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 1o7kA1 LYS 107 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.62 1o7kA1 LYS 107 HG2 0.16 0.05 -0.06 -0.04 1.46 1.57 1o7kA1 LYS 107 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1o7kA1 LYS 107 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1o7kA1 LYS 107 HD3 -0.07 0.04 -0.07 -0.04 1.68 1.53 1o7kA1 LYS 107 HE2 0.28 0.03 -0.00 -0.04 2.99 3.26 1o7kA1 LYS 107 HE3 0.09 -0.02 0.01 -0.04 2.99 3.02 1o7kA1 ILE 108 H -0.20 0.36 -0.42 -0.55 8.25 7.44 1o7kA1 ILE 108 HA -0.44 0.13 0.96 -0.75 4.18 4.07 1o7kA1 ILE 108 HB -0.31 0.11 0.08 -0.04 1.89 1.73 1o7kA1 ILE 108 HG12 -2.26 0.05 -0.05 -0.04 1.49 -0.82 1o7kA1 ILE 108 HG13 -0.64 -0.16 -0.16 -0.04 1.21 0.21 1o7kA1 ILE 108 HG23 -0.37 0.01 -0.11 -0.04 0.93 0.43 1o7kA1 ILE 108 HD13 -0.39 -0.00 -0.00 -0.04 0.88 0.44 1o7kA1 SER 109 H -0.13 0.55 0.07 -0.55 8.46 8.40 1o7kA1 SER 109 HA -0.05 0.06 0.43 -0.75 4.49 4.18 1o7kA1 SER 109 HB2 -0.07 -0.02 0.04 -0.04 3.95 3.86 1o7kA1 SER 109 HB3 -0.09 0.19 0.16 -0.04 3.93 4.15 1o7kA1 ARG 110 H -0.03 0.46 -0.28 -0.55 8.46 8.06 1o7kA1 ARG 110 HA 0.06 0.14 0.82 -0.75 4.34 4.61 1o7kA1 ARG 110 HB2 -0.00 0.05 0.01 -0.04 1.90 1.92 1o7kA1 ARG 110 HB3 0.10 -0.06 0.15 -0.04 1.80 1.95 1o7kA1 ARG 110 HG2 -0.03 0.11 -0.20 -0.04 1.67 1.51 1o7kA1 ARG 110 HG3 -0.09 -0.07 -0.10 -0.04 1.67 1.37 1o7kA1 ARG 110 HD2 -0.26 -0.05 -0.04 -0.04 3.22 2.83 1o7kA1 ARG 110 HD3 -0.45 -0.00 -0.05 -0.04 3.22 2.68 1o7kA1 CYS 111 H 0.07 0.44 -0.29 -0.55 8.50 8.18 1o7kA1 CYS 111 HA 0.14 0.15 0.58 -0.75 4.58 4.70 1o7kA1 CYS 111 HB2 0.30 -0.06 0.19 -0.04 2.97 3.36 1o7kA1 CYS 111 HB3 0.22 0.30 0.29 -0.04 2.97 3.73 1o7kA1 PRO 112 HA 0.18 0.07 0.36 -0.51 4.44 4.55 1o7kA1 PRO 112 HB2 0.13 -0.01 0.06 -0.04 2.28 2.42 1o7kA1 PRO 112 HB3 0.12 0.01 0.09 -0.04 2.02 2.20 1o7kA1 PRO 112 HG2 0.09 0.01 0.10 -0.04 2.03 2.19 1o7kA1 PRO 112 HG3 0.11 0.08 0.10 -0.04 2.03 2.29 1o7kA1 PRO 112 HD2 0.13 0.08 0.24 -0.04 3.68 4.09 1o7kA1 PRO 112 HD3 0.12 0.27 0.27 -0.04 3.65 4.27 1o7kA1 HIS 113 H 0.27 0.14 -0.30 -0.55 8.41 7.98 1o7kA1 HIS 113 HA 0.16 0.03 0.33 -0.75 4.63 4.39 1o7kA1 HIS 113 HB2 0.08 -0.00 0.04 -0.04 3.26 3.33 1o7kA1 HIS 113 HB3 0.14 0.03 0.04 -0.04 3.20 3.37 1o7kA1 HIS 113 HD2 -0.14 0.06 -0.10 -0.04 6.97 6.75 1o7kA1 HIS 113 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 1o7kA1 LEU 114 H 0.26 0.20 -0.16 -0.55 8.37 8.12 1o7kA1 LEU 114 HA 0.33 0.01 0.41 -0.75 4.35 4.35 1o7kA1 LEU 114 HB2 0.30 0.00 0.09 -0.04 1.64 1.99 1o7kA1 LEU 114 HB3 0.19 0.12 0.03 -0.04 1.64 1.94 1o7kA1 LEU 114 HG 0.35 -0.10 -0.02 -0.04 1.64 1.83 1o7kA1 LEU 114 HD13 0.15 0.02 0.01 -0.04 0.93 1.07 1o7kA1 LEU 114 HD23 0.04 0.03 -0.29 -0.04 0.89 0.63 1o7kA1 LEU 115 H 0.20 0.53 -0.22 -0.55 8.37 8.34 1o7kA1 LEU 115 HA 0.21 0.00 0.25 -0.75 4.35 4.06 1o7kA1 LEU 115 HB2 0.24 0.03 0.00 -0.04 1.64 1.87 1o7kA1 LEU 115 HB3 0.41 -0.08 -0.09 -0.04 1.64 1.83 1o7kA1 LEU 115 HG 0.18 0.17 -0.34 -0.04 1.64 1.61 1o7kA1 LEU 115 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.10 1o7kA1 LEU 115 HD23 0.12 -0.03 -0.01 -0.04 0.89 0.93 1o7kA1 ASP 116 H 0.21 0.65 -0.25 -0.55 8.40 8.46 1o7kA1 ASP 116 HA 0.17 -0.03 0.36 -0.75 4.63 4.38 1o7kA1 ASP 116 HB2 0.16 0.09 0.10 -0.04 2.71 3.02 1o7kA1 ASP 116 HB3 0.18 0.06 0.03 -0.04 2.70 2.93 1o7kA1 PHE 117 H 0.15 0.58 -0.07 -0.55 8.34 8.46 1o7kA1 PHE 117 HA -0.15 -0.04 0.44 -0.75 4.62 4.11 1o7kA1 PHE 117 HB2 -0.27 0.00 0.12 -0.04 3.15 2.96 1o7kA1 PHE 117 HB3 -0.73 0.12 0.12 -0.04 3.06 2.53 1o7kA1 PHE 117 HD2 -1.30 0.02 -0.08 -0.04 7.28 5.88 1o7kA1 PHE 117 HE2 -0.48 -0.06 -0.11 -0.04 7.38 6.69 1o7kA1 PHE 117 HZ -0.20 -0.16 -0.33 -0.04 7.32 6.59 1o7kA1 PHE 118 H 0.14 0.42 -0.30 -0.55 8.34 8.04 1o7kA1 PHE 118 HA -0.20 0.12 0.61 -0.75 4.62 4.39 1o7kA1 PHE 118 HB2 -0.09 0.08 -0.02 -0.04 3.15 3.08 1o7kA1 PHE 118 HB3 -0.09 -0.09 0.03 -0.04 3.06 2.87 1o7kA1 PHE 118 HD2 -0.22 0.12 -0.08 -0.04 7.28 7.07 1o7kA1 PHE 118 HE2 -0.79 -0.03 -0.10 -0.04 7.38 6.42 1o7kA1 PHE 118 HZ -0.37 -0.03 -0.11 -0.04 7.32 6.77 1o7kA1 LYS 119 H 0.20 0.30 -0.31 -0.55 8.42 8.06 1o7kA1 LYS 119 HA 0.36 -0.05 0.58 -0.75 4.32 4.45 1o7kA1 LYS 119 HB2 0.10 0.15 0.08 -0.04 1.87 2.16 1o7kA1 LYS 119 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1o7kA1 LYS 119 HG2 -0.15 -0.12 -0.03 -0.04 1.46 1.12 1o7kA1 LYS 119 HG3 0.47 0.26 -0.04 -0.04 1.46 2.12 1o7kA1 LYS 119 HD2 0.14 0.00 -0.11 -0.04 1.69 1.67 1o7kA1 LYS 119 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 1o7kA1 LYS 119 HE2 -0.03 -0.05 -0.12 -0.04 2.99 2.75 1o7kA1 LYS 119 HE3 0.24 -0.01 -0.25 -0.04 2.99 2.93 1o7kA1 VAL 120 H 0.07 0.01 0.09 -0.55 8.24 7.86 1o7kA1 VAL 120 HA 0.07 0.01 0.51 -0.75 4.13 3.96 1o7kA1 VAL 120 HB -0.01 -0.08 0.11 -0.04 2.12 2.10 1o7kA1 VAL 120 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1o7kA1 VAL 120 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 1o7kA1 ARG 121 H 0.04 0.05 0.19 -0.55 8.46 8.18 1o7kA1 ARG 121 HA 0.01 0.16 0.65 -0.75 4.34 4.40 1o7kA1 ARG 121 HB2 0.02 -0.07 0.15 -0.04 1.90 1.96 1o7kA1 ARG 121 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 1o7kA1 ARG 121 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 1o7kA1 ARG 121 HG3 -0.03 0.19 -0.01 -0.04 1.67 1.78 1o7kA1 ARG 121 HD2 -0.02 -0.01 0.09 -0.04 3.22 3.24 1o7kA1 ARG 121 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.17 1o7kA1 PRO 122 HA 0.00 0.03 0.48 -0.51 4.44 4.45 1o7kA1 PRO 122 HB2 0.00 -0.04 -0.03 -0.04 2.28 2.18 1o7kA1 PRO 122 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1o7kA1 PRO 122 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1o7kA1 PRO 122 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1o7kA1 PRO 122 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1o7kA1 PRO 122 HD3 0.01 0.21 0.23 -0.04 3.65 4.05 1o7kA1 ASP 123 H 0.00 0.12 0.08 -0.55 8.40 8.05 1o7kA1 ASP 123 HA 0.00 0.16 0.40 -0.75 4.63 4.44 1o7kA1 ASP 123 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 1o7kA1 ASP 123 HB3 -0.00 0.00 0.06 -0.04 2.70 2.72