============================================================================= 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. TRP 10 1.040 -1.689 22.134 4.983 -99.200 -91.000 TRP6 10 1.020 -1.768 20.480 6.649 -99.200 -91.000 TYR 25 0.840 5.205 15.547 19.098 -99.200 -91.000 TRP 30 1.040 -0.883 10.037 13.473 -99.200 -91.000 TRP6 30 1.020 0.039 10.778 11.445 -99.200 -91.000 HIS 36 0.900 3.346 20.975 16.264 -99.200 -91.000 TRP 49 1.040 6.043 10.252 6.573 -99.200 -91.000 TRP6 49 1.020 6.168 11.250 8.694 -99.200 -91.000 HIS 50 0.900 2.382 4.348 7.787 -99.200 -91.000 HIS 52 0.900 3.237 9.241 -1.553 -99.200 -91.000 TRP 62 1.040 15.327 -2.185 -9.696 -99.200 -91.000 TRP6 62 1.020 15.307 -3.682 -11.505 -99.200 -91.000 PHE 71 1.000 14.529 -12.859 -2.058 -99.200 -91.000 HIS 74 0.900 20.714 -14.626 -8.640 -99.200 -91.000 TRP 81 1.040 22.755 -10.882 -13.594 -99.200 -91.000 TRP6 81 1.020 21.721 -11.325 -11.533 -99.200 -91.000 HIS 99 0.900 16.654 -4.309 -7.833 -99.200 -91.000 TRP 100 1.040 21.748 -11.104 -7.230 -99.200 -91.000 TRP6 100 1.020 19.449 -11.469 -6.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5jA17 GLY 1 H 0.00 0.00 0.16 -0.55 8.43 8.05 1a5jA17 GLY 1 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 1a5jA17 GLY 1 HA3 0.01 -0.08 0.15 -0.51 4.01 3.58 1a5jA17 ILE 2 H 0.01 0.16 0.08 -0.55 8.25 7.95 1a5jA17 ILE 2 HA -0.00 0.29 0.96 -0.75 4.18 4.68 1a5jA17 ILE 2 HB -0.00 -0.04 0.00 -0.04 1.89 1.81 1a5jA17 ILE 2 HG12 0.01 0.12 -0.02 -0.04 1.49 1.56 1a5jA17 ILE 2 HG13 0.01 -0.11 0.02 -0.04 1.21 1.09 1a5jA17 ILE 2 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 1a5jA17 ILE 2 HD13 0.01 0.00 -0.36 -0.04 0.88 0.49 1a5jA17 PRO 3 HA -0.01 0.08 0.45 -0.51 4.44 4.46 1a5jA17 PRO 3 HB2 -0.02 0.04 0.09 -0.04 2.28 2.36 1a5jA17 PRO 3 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1a5jA17 PRO 3 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1a5jA17 PRO 3 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1a5jA17 PRO 3 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 1a5jA17 PRO 3 HD3 -0.00 0.22 0.21 -0.04 3.65 4.03 1a5jA17 ASP 4 H -0.01 0.02 -0.86 -0.55 8.40 7.00 1a5jA17 ASP 4 HA -0.03 0.18 0.83 -0.75 4.63 4.86 1a5jA17 ASP 4 HB2 -0.01 -0.07 0.01 -0.04 2.71 2.60 1a5jA17 ASP 4 HB3 -0.01 0.06 0.17 -0.04 2.70 2.89 1a5jA17 LEU 5 H -0.03 0.21 -0.22 -0.55 8.37 7.78 1a5jA17 LEU 5 HA -0.00 -0.05 0.38 -0.75 4.35 3.92 1a5jA17 LEU 5 HB2 -0.02 0.07 -0.24 -0.04 1.64 1.40 1a5jA17 LEU 5 HB3 0.04 0.02 0.06 -0.04 1.64 1.73 1a5jA17 LEU 5 HG -0.12 0.09 0.07 -0.04 1.64 1.64 1a5jA17 LEU 5 HD13 -0.20 -0.03 -0.14 -0.04 0.93 0.52 1a5jA17 LEU 5 HD23 -0.18 0.03 -0.20 -0.04 0.89 0.50 1a5jA17 VAL 6 H 0.03 0.04 0.05 -0.55 8.24 7.81 1a5jA17 VAL 6 HA 0.02 0.17 0.48 -0.75 4.13 4.04 1a5jA17 VAL 6 HB 0.03 -0.10 0.22 -0.04 2.12 2.24 1a5jA17 VAL 6 HG13 0.02 0.03 0.03 -0.04 0.97 1.02 1a5jA17 VAL 6 HG23 0.01 -0.04 0.08 -0.04 0.95 0.97 1a5jA17 LYS 7 H 0.04 0.09 0.06 -0.55 8.42 8.06 1a5jA17 LYS 7 HA 0.04 0.22 0.58 -0.75 4.32 4.41 1a5jA17 LYS 7 HB2 0.03 -0.06 0.12 -0.04 1.87 1.92 1a5jA17 LYS 7 HB3 0.03 0.02 0.16 -0.04 1.79 1.96 1a5jA17 LYS 7 HG2 0.02 -0.00 0.05 -0.04 1.46 1.48 1a5jA17 LYS 7 HG3 0.03 0.08 0.06 -0.04 1.46 1.58 1a5jA17 LYS 7 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 1a5jA17 LYS 7 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 1a5jA17 LYS 7 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1a5jA17 LYS 7 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1a5jA17 GLY 8 H 0.10 0.28 -1.22 -0.55 8.43 7.04 1a5jA17 GLY 8 HA2 0.28 0.07 0.06 -0.51 4.01 3.92 1a5jA17 GLY 8 HA3 0.19 0.12 0.42 -0.51 4.01 4.22 1a5jA17 PRO 9 HA 0.19 0.06 0.48 -0.51 4.44 4.66 1a5jA17 PRO 9 HB2 0.06 0.07 -0.02 -0.04 2.28 2.35 1a5jA17 PRO 9 HB3 0.07 0.05 0.01 -0.04 2.02 2.11 1a5jA17 PRO 9 HG2 0.03 0.09 0.15 -0.04 2.03 2.26 1a5jA17 PRO 9 HG3 0.05 0.00 0.10 -0.04 2.03 2.14 1a5jA17 PRO 9 HD2 0.09 0.15 0.01 -0.04 3.68 3.88 1a5jA17 PRO 9 HD3 0.09 -0.09 -0.32 -0.04 3.65 3.28 1a5jA17 TRP 10 H 0.33 0.07 0.20 -0.55 7.97 8.02 1a5jA17 TRP 10 HA -0.01 0.21 0.95 -0.75 4.62 5.02 1a5jA17 TRP 10 HB2 -0.01 -0.03 0.16 -0.04 3.23 3.31 1a5jA17 TRP 10 HB3 -0.02 -0.00 0.01 -0.04 3.23 3.18 1a5jA17 TRP 10 HD1 0.00 0.02 -1.02 -0.04 7.22 6.18 1a5jA17 TRP 10 HE1 0.01 -0.02 -0.21 -0.04 10.20 9.94 1a5jA17 TRP 10 HE3 -0.01 -0.05 -0.09 -0.04 7.59 7.39 1a5jA17 TRP 10 HZ2 0.03 -0.01 -0.11 -0.04 7.44 7.31 1a5jA17 TRP 10 HZ3 0.04 0.01 -0.01 -0.04 7.13 7.13 1a5jA17 TRP 10 HH2 0.05 0.02 0.00 -0.04 7.19 7.22 1a5jA17 THR 11 H 0.20 0.12 0.18 -0.55 8.28 8.23 1a5jA17 THR 11 HA 0.07 0.12 0.36 -0.75 4.39 4.18 1a5jA17 THR 11 HB 0.03 0.04 0.17 -0.04 4.32 4.52 1a5jA17 THR 11 HG23 0.06 0.07 -0.42 -0.04 1.22 0.89 1a5jA17 LYS 12 H 0.02 0.20 0.19 -0.55 8.42 8.27 1a5jA17 LYS 12 HA -0.01 0.16 0.48 -0.75 4.32 4.20 1a5jA17 LYS 12 HB2 -0.01 0.03 0.11 -0.04 1.87 1.97 1a5jA17 LYS 12 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 1a5jA17 LYS 12 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1a5jA17 LYS 12 HG3 -0.05 0.04 0.07 -0.04 1.46 1.48 1a5jA17 LYS 12 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1a5jA17 LYS 12 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 1a5jA17 LYS 12 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1a5jA17 LYS 12 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1a5jA17 GLU 13 H 0.01 0.10 -0.16 -0.55 8.60 8.00 1a5jA17 GLU 13 HA -0.03 0.12 0.47 -0.75 4.29 4.08 1a5jA17 GLU 13 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.17 1a5jA17 GLU 13 HB3 -0.03 0.11 0.10 -0.04 1.99 2.13 1a5jA17 GLU 13 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.30 1a5jA17 GLU 13 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1a5jA17 GLU 14 H 0.01 0.56 -0.06 -0.55 8.60 8.57 1a5jA17 GLU 14 HA -0.11 0.05 0.35 -0.75 4.29 3.82 1a5jA17 GLU 14 HB2 0.19 -0.03 0.02 -0.04 2.09 2.23 1a5jA17 GLU 14 HB3 0.14 0.03 -0.01 -0.04 1.99 2.11 1a5jA17 GLU 14 HG2 -0.80 0.05 0.13 -0.04 2.34 1.69 1a5jA17 GLU 14 HG3 -0.59 0.01 0.08 -0.04 2.34 1.80 1a5jA17 ASP 15 H 0.00 0.11 -1.07 -0.55 8.40 6.90 1a5jA17 ASP 15 HA -0.08 0.11 0.62 -0.75 4.63 4.54 1a5jA17 ASP 15 HB2 -0.06 0.03 0.07 -0.04 2.71 2.71 1a5jA17 ASP 15 HB3 -0.21 -0.00 0.01 -0.04 2.70 2.46 1a5jA17 GLN 16 H -0.08 0.42 -0.04 -0.55 8.47 8.23 1a5jA17 GLN 16 HA -0.15 0.07 0.66 -0.75 4.36 4.19 1a5jA17 GLN 16 HB2 -0.07 -0.05 0.14 -0.04 2.15 2.14 1a5jA17 GLN 16 HB3 -0.07 0.18 0.23 -0.04 2.02 2.32 1a5jA17 GLN 16 HG2 -0.05 -0.03 0.23 -0.04 2.40 2.50 1a5jA17 GLN 16 HG3 -0.06 0.01 -0.44 -0.04 2.39 1.85 1a5jA17 GLN 16 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 1a5jA17 GLN 16 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.62 1a5jA17 LYS 17 H -0.10 0.42 -0.12 -0.55 8.42 8.07 1a5jA17 LYS 17 HA -0.09 0.14 0.60 -0.75 4.32 4.21 1a5jA17 LYS 17 HB2 -0.07 0.03 0.01 -0.04 1.87 1.81 1a5jA17 LYS 17 HB3 -0.10 0.03 0.06 -0.04 1.79 1.74 1a5jA17 LYS 17 HG2 -0.04 -0.01 -0.13 -0.04 1.46 1.24 1a5jA17 LYS 17 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.33 1a5jA17 LYS 17 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1a5jA17 LYS 17 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1a5jA17 LYS 17 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1a5jA17 LYS 17 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 1a5jA17 VAL 18 H -0.13 0.45 -0.06 -0.55 8.24 7.94 1a5jA17 VAL 18 HA -0.24 0.00 0.32 -0.75 4.13 3.46 1a5jA17 VAL 18 HB -0.06 0.23 0.23 -0.04 2.12 2.48 1a5jA17 VAL 18 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 1a5jA17 VAL 18 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 1a5jA17 ILE 19 H -0.26 0.21 -0.77 -0.55 8.25 6.88 1a5jA17 ILE 19 HA -0.26 0.05 0.52 -0.75 4.18 3.72 1a5jA17 ILE 19 HB -0.30 0.12 0.24 -0.04 1.89 1.91 1a5jA17 ILE 19 HG12 -0.77 0.05 0.09 -0.04 1.49 0.82 1a5jA17 ILE 19 HG13 -1.80 -0.07 0.04 -0.04 1.21 -0.66 1a5jA17 ILE 19 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1a5jA17 ILE 19 HD13 -1.26 -0.05 -0.06 -0.04 0.88 -0.53 1a5jA17 GLU 20 H -0.10 0.53 -0.03 -0.55 8.60 8.45 1a5jA17 GLU 20 HA 0.00 0.01 0.34 -0.75 4.29 3.89 1a5jA17 GLU 20 HB2 -0.05 0.31 0.28 -0.04 2.09 2.58 1a5jA17 GLU 20 HB3 -0.05 0.00 0.03 -0.04 1.99 1.93 1a5jA17 GLU 20 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.37 1a5jA17 GLU 20 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 1a5jA17 LEU 21 H -0.16 0.25 -1.01 -0.55 8.37 6.90 1a5jA17 LEU 21 HA -0.19 0.12 0.65 -0.75 4.35 4.18 1a5jA17 LEU 21 HB2 -0.43 0.06 0.06 -0.04 1.64 1.29 1a5jA17 LEU 21 HB3 -0.88 -0.10 -0.07 -0.04 1.64 0.54 1a5jA17 LEU 21 HG -0.20 0.02 -0.11 -0.04 1.64 1.30 1a5jA17 LEU 21 HD13 -0.71 -0.04 -0.30 -0.04 0.93 -0.16 1a5jA17 LEU 21 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.61 1a5jA17 VAL 22 H -0.13 0.75 0.10 -0.55 8.24 8.40 1a5jA17 VAL 22 HA -0.24 -0.14 0.46 -0.75 4.13 3.46 1a5jA17 VAL 22 HB 0.41 0.19 0.35 -0.04 2.12 3.03 1a5jA17 VAL 22 HG13 -0.35 -0.03 -0.12 -0.04 0.97 0.43 1a5jA17 VAL 22 HG23 -0.39 -0.01 0.08 -0.04 0.95 0.60 1a5jA17 LYS 23 H 0.07 0.78 -0.19 -0.55 8.42 8.54 1a5jA17 LYS 23 HA -0.01 0.06 0.45 -0.75 4.32 4.08 1a5jA17 LYS 23 HB2 0.04 0.01 -0.03 -0.04 1.87 1.84 1a5jA17 LYS 23 HB3 0.10 -0.03 -0.00 -0.04 1.79 1.82 1a5jA17 LYS 23 HG2 0.09 -0.03 -0.29 -0.04 1.46 1.19 1a5jA17 LYS 23 HG3 0.03 -0.06 -0.10 -0.04 1.46 1.29 1a5jA17 LYS 23 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 1a5jA17 LYS 23 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 1a5jA17 LYS 23 HE2 0.01 0.03 0.14 -0.04 2.99 3.13 1a5jA17 LYS 23 HE3 0.03 0.08 -0.09 -0.04 2.99 2.97 1a5jA17 LYS 24 H 0.03 0.20 -0.44 -0.55 8.42 7.65 1a5jA17 LYS 24 HA 0.06 0.05 0.47 -0.75 4.32 4.15 1a5jA17 LYS 24 HB2 0.05 0.20 0.25 -0.04 1.87 2.32 1a5jA17 LYS 24 HB3 0.14 -0.03 0.21 -0.04 1.79 2.07 1a5jA17 LYS 24 HG2 0.08 -0.00 0.17 -0.04 1.46 1.67 1a5jA17 LYS 24 HG3 0.06 -0.04 0.08 -0.04 1.46 1.51 1a5jA17 LYS 24 HD2 0.10 -0.05 0.01 -0.04 1.69 1.72 1a5jA17 LYS 24 HD3 0.23 -0.01 -0.00 -0.04 1.68 1.85 1a5jA17 LYS 24 HE2 0.09 -0.06 -0.02 -0.04 2.99 2.95 1a5jA17 LYS 24 HE3 0.12 0.05 -0.15 -0.04 2.99 2.97 1a5jA17 TYR 25 H 0.17 0.25 -0.44 -0.55 8.29 7.72 1a5jA17 TYR 25 HA -0.04 0.14 0.76 -0.75 4.56 4.67 1a5jA17 TYR 25 HB2 -0.11 0.01 0.24 -0.04 3.06 3.16 1a5jA17 TYR 25 HB3 -0.10 -0.26 0.03 -0.04 2.98 2.61 1a5jA17 TYR 25 HD2 -0.05 -0.09 -0.15 -0.04 7.15 6.81 1a5jA17 TYR 25 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 1a5jA17 GLY 26 H 0.03 0.91 0.25 -0.55 8.43 9.07 1a5jA17 GLY 26 HA2 -0.03 0.07 0.30 -0.51 4.01 3.84 1a5jA17 GLY 26 HA3 -0.02 0.16 0.82 -0.51 4.01 4.46 1a5jA17 THR 27 H -0.09 0.04 0.23 -0.55 8.28 7.91 1a5jA17 THR 27 HA -0.46 -0.08 0.32 -0.75 4.39 3.41 1a5jA17 THR 27 HB -0.13 0.13 0.38 -0.04 4.32 4.66 1a5jA17 THR 27 HG23 -0.44 -0.03 0.02 -0.04 1.22 0.73 1a5jA17 LYS 28 H -0.10 -0.07 -0.08 -0.55 8.42 7.62 1a5jA17 LYS 28 HA 0.05 0.27 0.89 -0.75 4.32 4.78 1a5jA17 LYS 28 HB2 0.00 0.13 -0.29 -0.04 1.87 1.67 1a5jA17 LYS 28 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1a5jA17 LYS 28 HG2 0.05 -0.04 -0.08 -0.04 1.46 1.34 1a5jA17 LYS 28 HG3 0.07 0.00 0.06 -0.04 1.46 1.55 1a5jA17 LYS 28 HD2 0.03 0.07 -0.05 -0.04 1.69 1.70 1a5jA17 LYS 28 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1a5jA17 LYS 28 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1a5jA17 LYS 28 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1a5jA17 GLN 29 H 0.08 0.16 0.06 -0.55 8.47 8.22 1a5jA17 GLN 29 HA 0.14 0.16 0.57 -0.75 4.36 4.48 1a5jA17 GLN 29 HB2 0.26 0.06 0.20 -0.04 2.15 2.63 1a5jA17 GLN 29 HB3 0.25 -0.11 0.18 -0.04 2.02 2.30 1a5jA17 GLN 29 HG2 0.07 0.05 0.04 -0.04 2.40 2.51 1a5jA17 GLN 29 HG3 0.09 0.03 0.03 -0.04 2.39 2.50 1a5jA17 GLN 29 HE21 -0.18 -0.03 0.05 -0.04 6.97 6.78 1a5jA17 GLN 29 HE22 -0.12 0.11 0.02 -0.04 7.69 7.67 1a5jA17 TRP 30 H 0.33 0.61 0.23 -0.55 7.97 8.60 1a5jA17 TRP 30 HA 0.09 0.03 0.32 -0.75 4.62 4.31 1a5jA17 TRP 30 HB2 0.07 0.08 0.11 -0.04 3.23 3.46 1a5jA17 TRP 30 HB3 0.09 0.05 0.04 -0.04 3.23 3.36 1a5jA17 TRP 30 HD1 0.06 0.17 0.02 -0.04 7.22 7.42 1a5jA17 TRP 30 HE1 0.06 0.12 -0.02 -0.04 10.20 10.32 1a5jA17 TRP 30 HE3 0.12 0.06 0.08 -0.04 7.59 7.81 1a5jA17 TRP 30 HZ2 0.11 0.09 0.04 -0.04 7.44 7.63 1a5jA17 TRP 30 HZ3 0.22 0.14 0.05 -0.04 7.13 7.50 1a5jA17 TRP 30 HH2 0.35 0.01 0.06 -0.04 7.19 7.57 1a5jA17 THR 31 H 0.22 0.03 -0.55 -0.55 8.28 7.44 1a5jA17 THR 31 HA 0.18 0.12 0.26 -0.75 4.39 4.20 1a5jA17 THR 31 HB 0.15 -0.04 0.02 -0.04 4.32 4.41 1a5jA17 THR 31 HG23 0.14 0.01 -0.24 -0.04 1.22 1.09 1a5jA17 LEU 32 H 0.16 0.38 -0.27 -0.55 8.37 8.09 1a5jA17 LEU 32 HA 0.29 0.06 0.32 -0.75 4.35 4.26 1a5jA17 LEU 32 HB2 -0.25 0.02 0.03 -0.04 1.64 1.40 1a5jA17 LEU 32 HB3 0.11 0.06 0.11 -0.04 1.64 1.88 1a5jA17 LEU 32 HG -0.25 -0.09 0.03 -0.04 1.64 1.29 1a5jA17 LEU 32 HD13 -0.58 -0.03 -0.27 -0.04 0.93 0.02 1a5jA17 LEU 32 HD23 -1.34 -0.00 -0.15 -0.04 0.89 -0.64 1a5jA17 ILE 33 H 0.07 0.23 -0.27 -0.55 8.25 7.73 1a5jA17 ILE 33 HA 0.04 -0.02 0.39 -0.75 4.18 3.83 1a5jA17 ILE 33 HB 0.45 0.29 0.15 -0.04 1.89 2.73 1a5jA17 ILE 33 HG12 0.33 0.00 0.06 -0.04 1.49 1.84 1a5jA17 ILE 33 HG13 -0.01 -0.07 0.10 -0.04 1.21 1.19 1a5jA17 ILE 33 HG23 0.43 0.02 -0.04 -0.04 0.93 1.29 1a5jA17 ILE 33 HD13 -0.28 0.01 0.07 -0.04 0.88 0.64 1a5jA17 ALA 34 H 0.20 0.34 -0.42 -0.55 8.40 7.97 1a5jA17 ALA 34 HA 0.18 0.11 0.73 -0.75 4.34 4.60 1a5jA17 ALA 34 HB3 0.17 -0.04 -0.11 -0.04 1.41 1.39 1a5jA17 LYS 35 H 0.16 0.46 -0.51 -0.55 8.42 7.97 1a5jA17 LYS 35 HA 0.06 0.15 0.88 -0.75 4.32 4.66 1a5jA17 LYS 35 HB2 0.15 0.11 -0.31 -0.04 1.87 1.78 1a5jA17 LYS 35 HB3 0.25 -0.06 0.03 -0.04 1.79 1.97 1a5jA17 LYS 35 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 1a5jA17 LYS 35 HG3 0.06 -0.01 -0.06 -0.04 1.46 1.42 1a5jA17 LYS 35 HD2 0.13 -0.06 -0.11 -0.04 1.69 1.61 1a5jA17 LYS 35 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1a5jA17 LYS 35 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 1a5jA17 LYS 35 HE3 0.07 -0.03 -0.07 -0.04 2.99 2.92 1a5jA17 HIS 36 H 0.27 1.01 0.26 -0.55 8.41 9.40 1a5jA17 HIS 36 HA -0.07 0.13 0.60 -0.75 4.63 4.54 1a5jA17 HIS 36 HB2 -0.10 0.01 -0.01 -0.04 3.26 3.12 1a5jA17 HIS 36 HB3 -0.10 -0.03 0.06 -0.04 3.20 3.08 1a5jA17 HIS 36 HD2 -0.06 -0.00 -0.05 -0.04 6.97 6.81 1a5jA17 HIS 36 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 1a5jA17 LEU 37 H -0.03 0.17 -0.43 -0.55 8.37 7.54 1a5jA17 LEU 37 HA -0.34 0.20 0.85 -0.75 4.35 4.30 1a5jA17 LEU 37 HB2 -0.63 0.13 0.26 -0.04 1.64 1.36 1a5jA17 LEU 37 HB3 -1.45 -0.05 0.11 -0.04 1.64 0.21 1a5jA17 LEU 37 HG -0.18 0.03 -0.01 -0.04 1.64 1.44 1a5jA17 LEU 37 HD13 -0.46 0.04 0.09 -0.04 0.93 0.56 1a5jA17 LEU 37 HD23 -0.26 -0.02 -0.22 -0.04 0.89 0.34 1a5jA17 LYS 38 H -0.10 0.30 -0.36 -0.55 8.42 7.70 1a5jA17 LYS 38 HA 0.02 0.07 0.51 -0.75 4.32 4.17 1a5jA17 LYS 38 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1a5jA17 LYS 38 HB3 -0.01 0.12 -0.03 -0.04 1.79 1.83 1a5jA17 LYS 38 HG2 -0.04 0.05 -0.00 -0.04 1.46 1.43 1a5jA17 LYS 38 HG3 -0.06 -0.03 -0.08 -0.04 1.46 1.24 1a5jA17 LYS 38 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 1a5jA17 LYS 38 HD3 -0.01 -0.02 0.10 -0.04 1.68 1.72 1a5jA17 LYS 38 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1a5jA17 LYS 38 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1a5jA17 GLY 39 H -0.09 0.29 -0.88 -0.55 8.43 7.20 1a5jA17 GLY 39 HA2 -0.00 0.19 0.48 -0.51 4.01 4.17 1a5jA17 GLY 39 HA3 0.00 -0.01 0.13 -0.51 4.01 3.62 1a5jA17 ARG 40 H 0.21 0.09 -0.26 -0.55 8.46 7.95 1a5jA17 ARG 40 HA 0.11 0.10 0.36 -0.75 4.34 4.15 1a5jA17 ARG 40 HB2 0.14 0.21 -0.02 -0.04 1.90 2.19 1a5jA17 ARG 40 HB3 0.25 -0.06 -0.08 -0.04 1.80 1.87 1a5jA17 ARG 40 HG2 0.08 -0.02 0.04 -0.04 1.67 1.73 1a5jA17 ARG 40 HG3 0.08 -0.00 -0.14 -0.04 1.67 1.57 1a5jA17 ARG 40 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 1a5jA17 ARG 40 HD3 0.07 0.03 -0.01 -0.04 3.22 3.26 1a5jA17 LEU 41 H 0.10 0.17 -0.03 -0.55 8.37 8.06 1a5jA17 LEU 41 HA 0.10 0.04 0.41 -0.75 4.35 4.14 1a5jA17 LEU 41 HB2 0.07 0.04 -0.16 -0.04 1.64 1.55 1a5jA17 LEU 41 HB3 0.07 -0.07 0.10 -0.04 1.64 1.70 1a5jA17 LEU 41 HG 0.04 0.02 0.01 -0.04 1.64 1.67 1a5jA17 LEU 41 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 1a5jA17 LEU 41 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1a5jA17 GLY 42 H 0.17 0.21 0.05 -0.55 8.43 8.31 1a5jA17 GLY 42 HA2 0.35 0.17 0.48 -0.51 4.01 4.50 1a5jA17 GLY 42 HA3 0.34 0.10 0.31 -0.51 4.01 4.25 1a5jA17 LYS 43 H 0.10 0.40 -0.78 -0.55 8.42 7.59 1a5jA17 LYS 43 HA 0.08 0.05 0.34 -0.75 4.32 4.04 1a5jA17 LYS 43 HB2 0.05 0.04 0.02 -0.04 1.87 1.94 1a5jA17 LYS 43 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 1a5jA17 LYS 43 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 1a5jA17 LYS 43 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1a5jA17 LYS 43 HD2 0.07 -0.07 -0.08 -0.04 1.69 1.57 1a5jA17 LYS 43 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 1a5jA17 LYS 43 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.94 1a5jA17 LYS 43 HE3 0.06 0.01 -0.03 -0.04 2.99 2.98 1a5jA17 GLN 44 H 0.04 0.15 -0.30 -0.55 8.47 7.81 1a5jA17 GLN 44 HA -0.07 0.05 0.36 -0.75 4.36 3.95 1a5jA17 GLN 44 HB2 -0.08 0.02 0.10 -0.04 2.15 2.15 1a5jA17 GLN 44 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.94 1a5jA17 GLN 44 HG2 -0.09 0.01 0.00 -0.04 2.40 2.28 1a5jA17 GLN 44 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.27 1a5jA17 GLN 44 HE21 -0.10 -0.02 -0.00 -0.04 6.97 6.80 1a5jA17 GLN 44 HE22 -0.12 0.00 0.00 -0.04 7.69 7.53 1a5jA17 CYS 45 H -0.16 0.41 0.40 -0.55 8.50 8.60 1a5jA17 CYS 45 HA -0.29 0.08 0.45 -0.75 4.58 4.06 1a5jA17 CYS 45 HB2 -1.67 -0.13 0.11 -0.04 2.97 1.24 1a5jA17 CYS 45 HB3 -0.25 0.04 0.06 -0.04 2.97 2.77 1a5jA17 ARG 46 H -2.92 0.08 0.11 -0.55 8.46 5.17 1a5jA17 ARG 46 HA -0.08 -0.05 0.40 -0.75 4.34 3.85 1a5jA17 ARG 46 HB2 -0.30 0.13 0.01 -0.04 1.90 1.70 1a5jA17 ARG 46 HB3 -0.00 -0.11 0.10 -0.04 1.80 1.75 1a5jA17 ARG 46 HG2 0.19 0.03 0.06 -0.04 1.67 1.91 1a5jA17 ARG 46 HG3 -1.47 -0.06 0.02 -0.04 1.67 0.11 1a5jA17 ARG 46 HD2 -0.10 -0.00 0.01 -0.04 3.22 3.09 1a5jA17 ARG 46 HD3 -0.07 0.05 0.00 -0.04 3.22 3.16 1a5jA17 GLU 47 H 0.26 0.22 0.01 -0.55 8.60 8.54 1a5jA17 GLU 47 HA 0.08 -0.02 0.55 -0.75 4.29 4.15 1a5jA17 GLU 47 HB2 -0.04 0.28 -0.18 -0.04 2.09 2.10 1a5jA17 GLU 47 HB3 -0.00 0.10 -0.21 -0.04 1.99 1.83 1a5jA17 GLU 47 HG2 0.00 -0.02 -0.35 -0.04 2.34 1.94 1a5jA17 GLU 47 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1a5jA17 ARG 48 H 0.15 0.15 0.07 -0.55 8.46 8.28 1a5jA17 ARG 48 HA 0.35 0.04 0.28 -0.75 4.34 4.26 1a5jA17 ARG 48 HB2 0.08 0.30 0.04 -0.04 1.90 2.28 1a5jA17 ARG 48 HB3 0.12 0.01 0.20 -0.04 1.80 2.08 1a5jA17 ARG 48 HG2 0.04 -0.08 -0.13 -0.04 1.67 1.47 1a5jA17 ARG 48 HG3 -0.01 0.06 -0.14 -0.04 1.67 1.54 1a5jA17 ARG 48 HD2 0.11 0.00 0.02 -0.04 3.22 3.31 1a5jA17 ARG 48 HD3 0.10 -0.00 0.01 -0.04 3.22 3.29 1a5jA17 TRP 49 H 0.35 -0.30 -0.43 -0.55 7.97 7.04 1a5jA17 TRP 49 HA -0.00 0.25 0.73 -0.75 4.62 4.84 1a5jA17 TRP 49 HB2 0.13 0.10 -0.27 -0.04 3.23 3.16 1a5jA17 TRP 49 HB3 0.13 -0.07 -0.07 -0.04 3.23 3.18 1a5jA17 TRP 49 HD1 -0.06 0.00 0.12 -0.04 7.22 7.25 1a5jA17 TRP 49 HE1 -0.05 0.01 0.01 -0.04 10.20 10.13 1a5jA17 TRP 49 HE3 0.17 -0.06 -0.04 -0.04 7.59 7.62 1a5jA17 TRP 49 HZ2 -0.07 0.02 -0.02 -0.04 7.44 7.33 1a5jA17 TRP 49 HZ3 -0.25 -0.00 -0.01 -0.04 7.13 6.83 1a5jA17 TRP 49 HH2 -0.14 0.04 0.12 -0.04 7.19 7.16 1a5jA17 HIS 50 H 0.35 -0.11 -0.07 -0.55 8.41 8.03 1a5jA17 HIS 50 HA 0.08 0.38 0.76 -0.75 4.63 5.10 1a5jA17 HIS 50 HB2 0.12 -0.11 0.09 -0.04 3.26 3.32 1a5jA17 HIS 50 HB3 0.05 0.03 0.09 -0.04 3.20 3.33 1a5jA17 HIS 50 HD2 0.15 -0.05 0.00 -0.04 6.97 7.03 1a5jA17 HIS 50 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.69 1a5jA17 ASN 51 H 0.18 0.15 0.02 -0.55 8.53 8.34 1a5jA17 ASN 51 HA 0.07 0.11 0.24 -0.75 4.76 4.42 1a5jA17 ASN 51 HB2 0.04 -0.00 -0.09 -0.04 2.88 2.79 1a5jA17 ASN 51 HB3 0.02 0.08 0.08 -0.04 2.79 2.92 1a5jA17 ASN 51 HD21 -0.03 0.31 0.12 -0.04 7.03 7.39 1a5jA17 ASN 51 HD22 -0.02 0.00 0.07 -0.04 7.74 7.75 1a5jA17 HIS 52 H 0.24 -0.32 -0.81 -0.55 8.41 6.98 1a5jA17 HIS 52 HA 0.05 0.02 0.25 -0.75 4.63 4.20 1a5jA17 HIS 52 HB2 0.11 -0.33 -0.16 -0.04 3.26 2.84 1a5jA17 HIS 52 HB3 0.13 0.05 -0.33 -0.04 3.20 3.00 1a5jA17 HIS 52 HD2 0.04 -0.05 0.00 -0.04 6.97 6.92 1a5jA17 HIS 52 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 1a5jA17 LEU 53 H 0.24 0.18 -0.36 -0.55 8.37 7.89 1a5jA17 LEU 53 HA 0.13 0.08 0.24 -0.75 4.35 4.04 1a5jA17 LEU 53 HB2 0.32 -0.00 -0.48 -0.04 1.64 1.44 1a5jA17 LEU 53 HB3 0.15 -0.13 0.06 -0.04 1.64 1.68 1a5jA17 LEU 53 HG 0.10 0.21 0.25 -0.04 1.64 2.16 1a5jA17 LEU 53 HD13 0.09 -0.03 0.04 -0.04 0.93 0.98 1a5jA17 LEU 53 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.86 1a5jA17 ASN 54 H 0.08 0.06 0.02 -0.55 8.53 8.14 1a5jA17 ASN 54 HA 0.03 -0.03 0.35 -0.75 4.76 4.36 1a5jA17 ASN 54 HB2 0.08 -0.07 0.01 -0.04 2.88 2.85 1a5jA17 ASN 54 HB3 0.05 0.20 0.09 -0.04 2.79 3.09 1a5jA17 ASN 54 HD21 0.23 -0.01 0.06 -0.04 7.03 7.27 1a5jA17 ASN 54 HD22 0.13 -0.04 0.03 -0.04 7.74 7.83 1a5jA17 PRO 55 HA 0.05 0.22 0.40 -0.51 4.44 4.60 1a5jA17 PRO 55 HB2 0.06 -0.17 0.07 -0.04 2.28 2.20 1a5jA17 PRO 55 HB3 0.06 0.06 0.01 -0.04 2.02 2.11 1a5jA17 PRO 55 HG2 0.07 0.00 -0.05 -0.04 2.03 2.01 1a5jA17 PRO 55 HG3 0.07 0.05 -0.03 -0.04 2.03 2.08 1a5jA17 PRO 55 HD2 0.05 0.09 0.06 -0.04 3.68 3.84 1a5jA17 PRO 55 HD3 0.08 -0.01 -0.02 -0.04 3.65 3.66 1a5jA17 GLU 56 H 0.04 0.12 -0.02 -0.55 8.60 8.19 1a5jA17 GLU 56 HA 0.03 0.17 0.75 -0.75 4.29 4.49 1a5jA17 GLU 56 HB2 0.01 0.12 -0.11 -0.04 2.09 2.07 1a5jA17 GLU 56 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1a5jA17 GLU 56 HG2 0.00 0.01 0.13 -0.04 2.34 2.44 1a5jA17 GLU 56 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1a5jA17 VAL 57 H 0.07 0.16 -0.07 -0.55 8.24 7.85 1a5jA17 VAL 57 HA 0.09 0.23 0.78 -0.75 4.13 4.48 1a5jA17 VAL 57 HB 0.12 0.00 -0.03 -0.04 2.12 2.16 1a5jA17 VAL 57 HG13 0.25 0.01 -0.08 -0.04 0.97 1.11 1a5jA17 VAL 57 HG23 0.13 0.03 -0.15 -0.04 0.95 0.91 1a5jA17 LYS 58 H 0.06 -0.05 -0.21 -0.55 8.42 7.67 1a5jA17 LYS 58 HA 0.05 0.03 0.22 -0.75 4.32 3.87 1a5jA17 LYS 58 HB2 0.06 0.02 -0.57 -0.04 1.87 1.34 1a5jA17 LYS 58 HB3 0.08 0.13 0.03 -0.04 1.79 1.99 1a5jA17 LYS 58 HG2 0.03 -0.07 0.07 -0.04 1.46 1.45 1a5jA17 LYS 58 HG3 0.03 0.02 -0.05 -0.04 1.46 1.42 1a5jA17 LYS 58 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1a5jA17 LYS 58 HD3 0.03 0.12 -0.06 -0.04 1.68 1.74 1a5jA17 LYS 58 HE2 0.04 -0.05 0.08 -0.04 2.99 3.02 1a5jA17 LYS 58 HE3 0.03 -0.05 0.04 -0.04 2.99 2.97 1a5jA17 LYS 59 H 0.05 0.14 0.09 -0.55 8.42 8.15 1a5jA17 LYS 59 HA 0.04 0.03 0.51 -0.75 4.32 4.15 1a5jA17 LYS 59 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 1a5jA17 LYS 59 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1a5jA17 LYS 59 HG2 0.02 0.02 -0.01 -0.04 1.46 1.44 1a5jA17 LYS 59 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1a5jA17 LYS 59 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1a5jA17 LYS 59 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1a5jA17 LYS 59 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1a5jA17 LYS 59 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1a5jA17 SER 60 H 0.03 0.15 0.01 -0.55 8.46 8.10 1a5jA17 SER 60 HA 0.02 0.07 0.33 -0.75 4.49 4.15 1a5jA17 SER 60 HB2 0.16 -0.08 0.07 -0.04 3.95 4.06 1a5jA17 SER 60 HB3 0.22 0.22 0.15 -0.04 3.93 4.49 1a5jA17 SER 61 H -0.05 -0.00 0.11 -0.55 8.46 7.97 1a5jA17 SER 61 HA -0.10 0.06 0.30 -0.75 4.49 4.00 1a5jA17 SER 61 HB2 -0.16 0.22 0.44 -0.04 3.95 4.41 1a5jA17 SER 61 HB3 -0.37 -0.08 -0.25 -0.04 3.93 3.19 1a5jA17 TRP 62 H 0.13 0.04 0.12 -0.55 7.97 7.71 1a5jA17 TRP 62 HA -0.05 0.22 0.80 -0.75 4.62 4.84 1a5jA17 TRP 62 HB2 -0.06 0.09 0.06 -0.04 3.23 3.28 1a5jA17 TRP 62 HB3 0.02 -0.11 0.11 -0.04 3.23 3.21 1a5jA17 TRP 62 HD1 -0.41 0.02 -0.02 -0.04 7.22 6.77 1a5jA17 TRP 62 HE1 -0.37 0.06 -0.06 -0.04 10.20 9.79 1a5jA17 TRP 62 HE3 0.03 -0.06 -0.04 -0.04 7.59 7.48 1a5jA17 TRP 62 HZ2 -0.03 0.15 -0.52 -0.04 7.44 6.99 1a5jA17 TRP 62 HZ3 0.08 0.03 -0.07 -0.04 7.13 7.13 1a5jA17 TRP 62 HH2 0.06 -0.09 -0.16 -0.04 7.19 6.95 1a5jA17 THR 63 H 0.37 0.09 0.08 -0.55 8.28 8.27 1a5jA17 THR 63 HA 0.13 0.26 0.72 -0.75 4.39 4.75 1a5jA17 THR 63 HB 0.09 -0.05 0.17 -0.04 4.32 4.49 1a5jA17 THR 63 HG23 0.08 0.11 -0.29 -0.04 1.22 1.07 1a5jA17 GLU 64 H 0.09 0.19 0.14 -0.55 8.60 8.48 1a5jA17 GLU 64 HA 0.07 0.23 0.63 -0.75 4.29 4.47 1a5jA17 GLU 64 HB2 0.06 -0.01 0.24 -0.04 2.09 2.33 1a5jA17 GLU 64 HB3 0.04 0.07 0.08 -0.04 1.99 2.14 1a5jA17 GLU 64 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1a5jA17 GLU 64 HG3 0.06 -0.01 0.01 -0.04 2.34 2.35 1a5jA17 GLU 65 H 0.07 0.20 0.14 -0.55 8.60 8.47 1a5jA17 GLU 65 HA 0.06 0.09 0.36 -0.75 4.29 4.04 1a5jA17 GLU 65 HB2 0.08 0.01 0.06 -0.04 2.09 2.20 1a5jA17 GLU 65 HB3 0.07 0.08 0.05 -0.04 1.99 2.15 1a5jA17 GLU 65 HG2 0.04 -0.00 0.10 -0.04 2.34 2.44 1a5jA17 GLU 65 HG3 0.05 -0.00 0.11 -0.04 2.34 2.46 1a5jA17 GLU 66 H 0.14 -0.05 -0.71 -0.55 8.60 7.44 1a5jA17 GLU 66 HA 0.19 0.10 0.33 -0.75 4.29 4.15 1a5jA17 GLU 66 HB2 0.29 -0.23 -0.07 -0.04 2.09 2.04 1a5jA17 GLU 66 HB3 0.48 0.07 -0.06 -0.04 1.99 2.45 1a5jA17 GLU 66 HG2 0.20 0.04 -0.06 -0.04 2.34 2.48 1a5jA17 GLU 66 HG3 0.20 -0.00 -0.05 -0.04 2.34 2.45 1a5jA17 ASP 67 H 0.14 0.53 -0.25 -0.55 8.40 8.27 1a5jA17 ASP 67 HA 0.07 0.04 0.43 -0.75 4.63 4.42 1a5jA17 ASP 67 HB2 0.09 0.16 0.28 -0.04 2.71 3.21 1a5jA17 ASP 67 HB3 0.01 -0.06 0.12 -0.04 2.70 2.73 1a5jA17 ARG 68 H 0.04 0.29 -0.06 -0.55 8.46 8.19 1a5jA17 ARG 68 HA -0.03 0.09 0.31 -0.75 4.34 3.95 1a5jA17 ARG 68 HB2 0.04 -0.07 0.12 -0.04 1.90 1.95 1a5jA17 ARG 68 HB3 0.03 0.04 -0.06 -0.04 1.80 1.77 1a5jA17 ARG 68 HG2 -0.13 0.02 -0.02 -0.04 1.67 1.49 1a5jA17 ARG 68 HG3 -0.03 -0.05 -0.05 -0.04 1.67 1.50 1a5jA17 ARG 68 HD2 -0.08 0.01 -0.03 -0.04 3.22 3.08 1a5jA17 ARG 68 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1a5jA17 ILE 69 H 0.10 0.60 0.02 -0.55 8.25 8.43 1a5jA17 ILE 69 HA 0.11 0.02 0.32 -0.75 4.18 3.87 1a5jA17 ILE 69 HB 0.12 0.03 0.17 -0.04 1.89 2.17 1a5jA17 ILE 69 HG12 0.08 -0.02 0.04 -0.04 1.49 1.54 1a5jA17 ILE 69 HG13 0.08 0.02 0.15 -0.04 1.21 1.42 1a5jA17 ILE 69 HG23 0.10 0.00 -0.11 -0.04 0.93 0.88 1a5jA17 ILE 69 HD13 0.08 -0.03 -0.09 -0.04 0.88 0.80 1a5jA17 ILE 70 H 0.15 0.39 -0.11 -0.55 8.25 8.13 1a5jA17 ILE 70 HA 0.12 -0.07 0.40 -0.75 4.18 3.87 1a5jA17 ILE 70 HB 0.10 0.20 0.18 -0.04 1.89 2.33 1a5jA17 ILE 70 HG12 0.14 -0.07 0.04 -0.04 1.49 1.55 1a5jA17 ILE 70 HG13 0.15 0.12 0.18 -0.04 1.21 1.62 1a5jA17 ILE 70 HG23 0.10 -0.03 -0.09 -0.04 0.93 0.88 1a5jA17 ILE 70 HD13 -0.00 -0.05 -0.01 -0.04 0.88 0.77 1a5jA17 PHE 71 H 0.32 0.68 -0.20 -0.55 8.34 8.58 1a5jA17 PHE 71 HA 0.51 -0.04 0.37 -0.75 4.62 4.71 1a5jA17 PHE 71 HB2 0.01 -0.03 0.16 -0.04 3.15 3.24 1a5jA17 PHE 71 HB3 0.07 0.08 0.27 -0.04 3.06 3.44 1a5jA17 PHE 71 HD2 -0.04 0.05 -0.21 -0.04 7.28 7.04 1a5jA17 PHE 71 HE2 -0.04 -0.04 -0.01 -0.04 7.38 7.26 1a5jA17 PHE 71 HZ -0.02 -0.03 0.00 -0.04 7.32 7.24 1a5jA17 GLU 72 H 0.27 0.59 -0.71 -0.55 8.60 8.21 1a5jA17 GLU 72 HA 0.19 0.14 0.92 -0.75 4.29 4.78 1a5jA17 GLU 72 HB2 0.20 -0.08 -0.00 -0.04 2.09 2.17 1a5jA17 GLU 72 HB3 0.19 0.13 0.07 -0.04 1.99 2.34 1a5jA17 GLU 72 HG2 0.09 0.00 -0.21 -0.04 2.34 2.17 1a5jA17 GLU 72 HG3 0.08 -0.06 -0.29 -0.04 2.34 2.04 1a5jA17 ALA 73 H 0.12 0.82 0.31 -0.55 8.40 9.10 1a5jA17 ALA 73 HA 0.01 0.03 0.37 -0.75 4.34 3.99 1a5jA17 ALA 73 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 1a5jA17 HIS 74 H 0.09 0.68 -0.21 -0.55 8.41 8.42 1a5jA17 HIS 74 HA -0.34 -0.01 0.47 -0.75 4.63 3.99 1a5jA17 HIS 74 HB2 -0.60 0.07 0.06 -0.04 3.26 2.75 1a5jA17 HIS 74 HB3 0.16 0.11 -0.08 -0.04 3.20 3.34 1a5jA17 HIS 74 HD2 -1.57 -0.14 0.09 -0.04 6.97 5.30 1a5jA17 HIS 74 HE1 0.25 -0.00 -0.06 -0.04 7.75 7.89 1a5jA17 LYS 75 H 0.03 0.77 -0.79 -0.55 8.42 7.88 1a5jA17 LYS 75 HA -0.03 0.12 0.75 -0.75 4.32 4.40 1a5jA17 LYS 75 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 1a5jA17 LYS 75 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1a5jA17 LYS 75 HG2 0.03 0.19 -0.14 -0.04 1.46 1.50 1a5jA17 LYS 75 HG3 0.02 -0.10 0.09 -0.04 1.46 1.44 1a5jA17 LYS 75 HD2 0.10 0.07 0.15 -0.04 1.69 1.97 1a5jA17 LYS 75 HD3 0.09 -0.09 0.02 -0.04 1.68 1.66 1a5jA17 LYS 75 HE2 0.05 -0.00 0.05 -0.04 2.99 3.04 1a5jA17 LYS 75 HE3 0.11 -0.03 0.02 -0.04 2.99 3.06 1a5jA17 VAL 76 H -0.10 0.36 -0.24 -0.55 8.24 7.72 1a5jA17 VAL 76 HA -0.04 0.18 0.94 -0.75 4.13 4.46 1a5jA17 VAL 76 HB -0.05 -0.04 0.08 -0.04 2.12 2.06 1a5jA17 VAL 76 HG13 -0.02 -0.02 0.02 -0.04 0.97 0.91 1a5jA17 VAL 76 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 1a5jA17 LEU 77 H -0.18 0.26 0.13 -0.55 8.37 8.03 1a5jA17 LEU 77 HA -0.14 0.25 0.96 -0.75 4.35 4.66 1a5jA17 LEU 77 HB2 -0.26 -0.22 0.11 -0.04 1.64 1.23 1a5jA17 LEU 77 HB3 -0.16 -0.00 0.04 -0.04 1.64 1.47 1a5jA17 LEU 77 HG -0.10 0.02 -0.41 -0.04 1.64 1.10 1a5jA17 LEU 77 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 1a5jA17 LEU 77 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.70 1a5jA17 GLY 78 H -0.47 0.14 0.13 -0.55 8.43 7.68 1a5jA17 GLY 78 HA2 -0.76 0.32 0.36 -0.51 4.01 3.43 1a5jA17 GLY 78 HA3 -0.48 0.08 0.65 -0.51 4.01 3.75 1a5jA17 ASN 79 H -0.58 0.24 0.10 -0.55 8.53 7.74 1a5jA17 ASN 79 HA -2.08 0.24 0.65 -0.75 4.76 2.82 1a5jA17 ASN 79 HB2 -0.52 -0.06 0.22 -0.04 2.88 2.48 1a5jA17 ASN 79 HB3 -0.20 0.10 0.14 -0.04 2.79 2.79 1a5jA17 ASN 79 HD21 0.07 0.05 0.03 -0.04 7.03 7.14 1a5jA17 ASN 79 HD22 -0.05 0.06 0.04 -0.04 7.74 7.74 1a5jA17 ARG 80 H -0.71 0.13 -0.83 -0.55 8.46 6.49 1a5jA17 ARG 80 HA -0.36 0.14 0.43 -0.75 4.34 3.81 1a5jA17 ARG 80 HB2 -0.32 0.04 0.02 -0.04 1.90 1.60 1a5jA17 ARG 80 HB3 -0.19 -0.10 0.18 -0.04 1.80 1.65 1a5jA17 ARG 80 HG2 -0.14 0.05 -0.01 -0.04 1.67 1.53 1a5jA17 ARG 80 HG3 -0.21 0.02 -0.03 -0.04 1.67 1.40 1a5jA17 ARG 80 HD2 -0.22 0.03 -0.12 -0.04 3.22 2.87 1a5jA17 ARG 80 HD3 -0.24 -0.07 -0.12 -0.04 3.22 2.75 1a5jA17 TRP 81 H -0.87 0.93 -0.11 -0.55 7.97 7.38 1a5jA17 TRP 81 HA -0.07 0.09 0.33 -0.75 4.62 4.22 1a5jA17 TRP 81 HB2 -0.01 -0.04 0.05 -0.04 3.23 3.19 1a5jA17 TRP 81 HB3 -0.00 -0.05 0.15 -0.04 3.23 3.29 1a5jA17 TRP 81 HD1 -0.01 -0.06 0.09 -0.04 7.22 7.19 1a5jA17 TRP 81 HE1 -0.02 0.03 0.09 -0.04 10.20 10.26 1a5jA17 TRP 81 HE3 -0.25 -0.11 -0.13 -0.04 7.59 7.06 1a5jA17 TRP 81 HZ2 -0.14 0.04 0.03 -0.04 7.44 7.33 1a5jA17 TRP 81 HZ3 -1.51 0.06 -0.09 -0.04 7.13 5.55 1a5jA17 TRP 81 HH2 -3.94 0.10 -0.02 -0.04 7.19 3.29 1a5jA17 ALA 82 H 0.06 0.17 -0.24 -0.55 8.40 7.84 1a5jA17 ALA 82 HA 0.10 -0.02 0.39 -0.75 4.34 4.06 1a5jA17 ALA 82 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1a5jA17 GLU 83 H -0.03 0.44 -0.48 -0.55 8.60 7.98 1a5jA17 GLU 83 HA 0.01 0.18 0.78 -0.75 4.29 4.50 1a5jA17 GLU 83 HB2 -0.08 0.05 0.04 -0.04 2.09 2.06 1a5jA17 GLU 83 HB3 -0.04 0.04 0.01 -0.04 1.99 1.96 1a5jA17 GLU 83 HG2 -0.06 -0.20 -0.11 -0.04 2.34 1.93 1a5jA17 GLU 83 HG3 -0.09 0.01 -0.02 -0.04 2.34 2.21 1a5jA17 ILE 84 H 0.01 0.52 0.12 -0.55 8.25 8.35 1a5jA17 ILE 84 HA 0.04 0.07 0.34 -0.75 4.18 3.87 1a5jA17 ILE 84 HB 0.24 -0.07 0.15 -0.04 1.89 2.17 1a5jA17 ILE 84 HG12 -0.13 0.10 -0.24 -0.04 1.49 1.18 1a5jA17 ILE 84 HG13 -0.03 -0.03 -0.28 -0.04 1.21 0.83 1a5jA17 ILE 84 HG23 0.15 0.01 -0.07 -0.04 0.93 0.98 1a5jA17 ILE 84 HD13 -0.08 0.03 -0.13 -0.04 0.88 0.66 1a5jA17 ALA 85 H 0.15 0.53 -0.12 -0.55 8.40 8.42 1a5jA17 ALA 85 HA 0.18 0.07 0.40 -0.75 4.34 4.24 1a5jA17 ALA 85 HB3 0.15 0.03 -0.20 -0.04 1.41 1.35 1a5jA17 LYS 86 H 0.07 0.12 -0.39 -0.55 8.42 7.66 1a5jA17 LYS 86 HA 0.05 -0.01 0.25 -0.75 4.32 3.85 1a5jA17 LYS 86 HB2 0.03 0.01 0.20 -0.04 1.87 2.07 1a5jA17 LYS 86 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1a5jA17 LYS 86 HG2 0.03 -0.06 0.06 -0.04 1.46 1.46 1a5jA17 LYS 86 HG3 0.04 0.23 0.18 -0.04 1.46 1.87 1a5jA17 LYS 86 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1a5jA17 LYS 86 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1a5jA17 LYS 86 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1a5jA17 LYS 86 HE3 0.02 -0.04 0.04 -0.04 2.99 2.98 1a5jA17 LEU 87 H 0.06 0.25 -0.90 -0.55 8.37 7.24 1a5jA17 LEU 87 HA 0.04 0.02 0.53 -0.75 4.35 4.18 1a5jA17 LEU 87 HB2 0.05 0.19 0.17 -0.04 1.64 2.01 1a5jA17 LEU 87 HB3 0.06 -0.10 -0.02 -0.04 1.64 1.54 1a5jA17 LEU 87 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1a5jA17 LEU 87 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 1a5jA17 LEU 87 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 1a5jA17 LEU 88 H 0.10 0.34 -0.02 -0.55 8.37 8.24 1a5jA17 LEU 88 HA 0.09 0.18 0.97 -0.75 4.35 4.84 1a5jA17 LEU 88 HB2 0.19 -0.01 0.15 -0.04 1.64 1.93 1a5jA17 LEU 88 HB3 0.17 -0.08 -0.02 -0.04 1.64 1.67 1a5jA17 LEU 88 HG 0.11 0.03 -0.23 -0.04 1.64 1.52 1a5jA17 LEU 88 HD13 0.19 -0.04 -0.01 -0.04 0.93 1.03 1a5jA17 LEU 88 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.93 1a5jA17 PRO 89 HA 0.04 0.06 0.55 -0.51 4.44 4.59 1a5jA17 PRO 89 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 1a5jA17 PRO 89 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1a5jA17 PRO 89 HG2 0.03 -0.03 0.13 -0.04 2.03 2.12 1a5jA17 PRO 89 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1a5jA17 PRO 89 HD2 0.06 -0.00 0.22 -0.04 3.68 3.92 1a5jA17 PRO 89 HD3 0.05 0.41 0.11 -0.04 3.65 4.18 1a5jA17 GLY 90 H 0.02 0.20 0.16 -0.55 8.43 8.27 1a5jA17 GLY 90 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1a5jA17 GLY 90 HA3 -0.02 0.16 0.66 -0.51 4.01 4.30 1a5jA17 ARG 91 H 0.04 0.42 0.10 -0.55 8.46 8.46 1a5jA17 ARG 91 HA -0.11 0.21 1.03 -0.75 4.34 4.72 1a5jA17 ARG 91 HB2 0.18 0.06 0.04 -0.04 1.90 2.14 1a5jA17 ARG 91 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 1a5jA17 ARG 91 HG2 -0.34 -0.01 -0.35 -0.04 1.67 0.93 1a5jA17 ARG 91 HG3 -1.30 -0.02 -0.10 -0.04 1.67 0.20 1a5jA17 ARG 91 HD2 -1.01 -0.07 -0.05 -0.04 3.22 2.05 1a5jA17 ARG 91 HD3 -0.37 0.01 0.08 -0.04 3.22 2.90 1a5jA17 THR 92 H 0.02 0.08 0.13 -0.55 8.28 7.97 1a5jA17 THR 92 HA 0.08 0.31 0.83 -0.75 4.39 4.86 1a5jA17 THR 92 HB 0.05 -0.13 0.17 -0.04 4.32 4.38 1a5jA17 THR 92 HG23 0.02 0.05 -0.12 -0.04 1.22 1.12 1a5jA17 ASP 93 H 0.10 0.22 0.13 -0.55 8.40 8.30 1a5jA17 ASP 93 HA 0.23 0.19 0.34 -0.75 4.63 4.63 1a5jA17 ASP 93 HB2 0.22 0.04 -0.08 -0.04 2.71 2.85 1a5jA17 ASP 93 HB3 0.17 0.04 -0.23 -0.04 2.70 2.64 1a5jA17 ASN 94 H 0.08 0.17 0.04 -0.55 8.53 8.27 1a5jA17 ASN 94 HA 0.00 0.07 0.28 -0.75 4.76 4.37 1a5jA17 ASN 94 HB2 0.03 0.10 -0.07 -0.04 2.88 2.90 1a5jA17 ASN 94 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 1a5jA17 ASN 94 HD21 0.04 0.07 0.05 -0.04 7.03 7.14 1a5jA17 ASN 94 HD22 0.03 0.04 0.03 -0.04 7.74 7.81 1a5jA17 ALA 95 H 0.11 -0.11 -1.12 -0.55 8.40 6.73 1a5jA17 ALA 95 HA 0.17 0.12 0.40 -0.75 4.34 4.28 1a5jA17 ALA 95 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 1a5jA17 VAL 96 H 0.34 0.51 0.15 -0.55 8.24 8.69 1a5jA17 VAL 96 HA -0.00 0.05 0.38 -0.75 4.13 3.80 1a5jA17 VAL 96 HB 0.25 -0.09 0.22 -0.04 2.12 2.46 1a5jA17 VAL 96 HG13 0.15 -0.00 -0.09 -0.04 0.97 0.98 1a5jA17 VAL 96 HG23 0.41 0.07 -0.02 -0.04 0.95 1.36 1a5jA17 LYS 97 H -0.22 0.58 0.01 -0.55 8.42 8.23 1a5jA17 LYS 97 HA -2.98 0.02 0.32 -0.75 4.32 0.93 1a5jA17 LYS 97 HB2 -0.93 -0.13 -0.01 -0.04 1.87 0.77 1a5jA17 LYS 97 HB3 -0.35 -0.01 -0.06 -0.04 1.79 1.33 1a5jA17 LYS 97 HG2 -0.39 0.07 -0.23 -0.04 1.46 0.87 1a5jA17 LYS 97 HG3 -1.00 0.01 0.02 -0.04 1.46 0.44 1a5jA17 LYS 97 HD2 0.13 0.04 -0.01 -0.04 1.69 1.81 1a5jA17 LYS 97 HD3 0.24 -0.08 -0.01 -0.04 1.68 1.79 1a5jA17 LYS 97 HE2 0.05 -0.09 -0.03 -0.04 2.99 2.88 1a5jA17 LYS 97 HE3 -0.08 0.05 -0.03 -0.04 2.99 2.89 1a5jA17 ASN 98 H -0.15 0.44 -0.33 -0.55 8.53 7.94 1a5jA17 ASN 98 HA -0.09 -0.00 0.39 -0.75 4.76 4.31 1a5jA17 ASN 98 HB2 0.01 0.23 0.22 -0.04 2.88 3.30 1a5jA17 ASN 98 HB3 0.11 0.07 0.08 -0.04 2.79 3.01 1a5jA17 ASN 98 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1a5jA17 ASN 98 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 1a5jA17 HIS 99 H 0.09 0.59 -0.14 -0.55 8.41 8.41 1a5jA17 HIS 99 HA -0.05 -0.07 0.39 -0.75 4.63 4.15 1a5jA17 HIS 99 HB2 -0.18 0.07 0.10 -0.04 3.26 3.20 1a5jA17 HIS 99 HB3 -0.54 0.10 0.16 -0.04 3.20 2.88 1a5jA17 HIS 99 HD2 -1.96 -0.00 -0.05 -0.04 6.97 4.91 1a5jA17 HIS 99 HE1 -0.22 0.10 0.01 -0.04 7.75 7.59 1a5jA17 TRP 100 H -0.13 0.48 -0.80 -0.55 7.97 6.97 1a5jA17 TRP 100 HA -0.36 0.06 0.45 -0.75 4.62 4.00 1a5jA17 TRP 100 HB2 -1.00 0.06 0.16 -0.04 3.23 2.41 1a5jA17 TRP 100 HB3 -0.38 -0.03 0.06 -0.04 3.23 2.84 1a5jA17 TRP 100 HD1 0.06 -0.04 -0.04 -0.04 7.22 7.17 1a5jA17 TRP 100 HE1 -0.29 -0.02 -0.02 -0.04 10.20 9.84 1a5jA17 TRP 100 HE3 -0.35 -0.05 -0.16 -0.04 7.59 6.99 1a5jA17 TRP 100 HZ2 -0.29 0.01 -0.02 -0.04 7.44 7.10 1a5jA17 TRP 100 HZ3 -0.13 -0.08 -0.21 -0.04 7.13 6.66 1a5jA17 TRP 100 HH2 -0.17 0.05 -0.01 -0.04 7.19 7.02 1a5jA17 ASN 101 H -0.03 0.27 0.05 -0.55 8.53 8.27 1a5jA17 ASN 101 HA -0.10 0.14 0.51 -0.75 4.76 4.55 1a5jA17 ASN 101 HB2 -0.02 0.00 0.11 -0.04 2.88 2.93 1a5jA17 ASN 101 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.81 1a5jA17 ASN 101 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 1a5jA17 ASN 101 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 1a5jA17 SER 102 H -0.02 0.19 -0.49 -0.55 8.46 7.59 1a5jA17 SER 102 HA 0.04 0.06 0.45 -0.75 4.49 4.28 1a5jA17 SER 102 HB2 0.24 -0.13 0.22 -0.04 3.95 4.24 1a5jA17 SER 102 HB3 0.18 0.03 0.00 -0.04 3.93 4.11 1a5jA17 THR 103 H -0.03 0.15 0.11 -0.55 8.28 7.96 1a5jA17 THR 103 HA -0.05 0.22 0.75 -0.75 4.39 4.56 1a5jA17 THR 103 HB 0.11 0.01 -0.02 -0.04 4.32 4.38 1a5jA17 THR 103 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.06 1a5jA17 ILE 104 H -0.30 0.32 0.12 -0.55 8.25 7.83 1a5jA17 ILE 104 HA -0.32 0.07 0.73 -0.75 4.18 3.90 1a5jA17 ILE 104 HB -0.50 0.04 0.24 -0.04 1.89 1.63 1a5jA17 ILE 104 HG12 -0.96 -0.11 0.15 -0.04 1.49 0.53 1a5jA17 ILE 104 HG13 -1.25 -0.09 -0.03 -0.04 1.21 -0.20 1a5jA17 ILE 104 HG23 -0.63 -0.02 0.12 -0.04 0.93 0.35 1a5jA17 ILE 104 HD13 -0.36 0.00 -0.00 -0.04 0.88 0.48 1a5jA17 LYS 105 H -0.25 0.10 -1.01 -0.55 8.42 6.70 1a5jA17 LYS 105 HA -0.48 0.18 0.77 -0.75 4.32 4.04 1a5jA17 LYS 105 HB2 -0.17 -0.08 0.07 -0.04 1.87 1.65 1a5jA17 LYS 105 HB3 -0.29 0.08 -0.04 -0.04 1.79 1.50 1a5jA17 LYS 105 HG2 -0.11 0.08 -0.14 -0.04 1.46 1.26 1a5jA17 LYS 105 HG3 -0.19 -0.13 -0.67 -0.04 1.46 0.43 1a5jA17 LYS 105 HD2 -0.08 0.21 -0.44 -0.04 1.69 1.34 1a5jA17 LYS 105 HD3 -0.14 -0.02 -0.54 -0.04 1.68 0.94 1a5jA17 LYS 105 HE2 -0.09 -0.05 -0.03 -0.04 2.99 2.78 1a5jA17 LYS 105 HE3 -0.06 0.05 -0.04 -0.04 2.99 2.89 1a5jA17 ARG 106 H -0.22 0.12 -0.26 -0.55 8.46 7.55 1a5jA17 ARG 106 HA -0.09 0.11 0.37 -0.75 4.34 3.98 1a5jA17 ARG 106 HB2 -0.08 -0.00 0.11 -0.04 1.90 1.89 1a5jA17 ARG 106 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.67 1a5jA17 ARG 106 HG2 -0.07 0.06 0.02 -0.04 1.67 1.65 1a5jA17 ARG 106 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 1a5jA17 ARG 106 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1a5jA17 ARG 106 HD3 -0.04 0.04 -0.05 -0.04 3.22 3.13 1a5jA17 LYS 107 H -0.11 0.09 -0.07 -0.55 8.42 7.77 1a5jA17 LYS 107 HA -0.05 0.04 0.44 -0.75 4.32 4.00 1a5jA17 LYS 107 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 1a5jA17 LYS 107 HB3 -0.09 0.01 0.13 -0.04 1.79 1.80 1a5jA17 LYS 107 HG2 -0.04 0.00 -0.01 -0.04 1.46 1.36 1a5jA17 LYS 107 HG3 -0.05 0.06 -0.32 -0.04 1.46 1.11 1a5jA17 LYS 107 HD2 -0.02 -0.00 -0.11 -0.04 1.69 1.52 1a5jA17 LYS 107 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1a5jA17 LYS 107 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1a5jA17 LYS 107 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1a5jA17 VAL 108 H -0.05 0.13 0.16 -0.55 8.24 7.93 1a5jA17 VAL 108 HA -0.04 0.06 0.52 -0.75 4.13 3.91 1a5jA17 VAL 108 HB -0.08 0.22 -0.35 -0.04 2.12 1.87 1a5jA17 VAL 108 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.71 1a5jA17 VAL 108 HG23 -0.09 -0.02 -0.05 -0.04 0.95 0.75 1a5jA17 ASP 109 H -0.04 0.37 0.03 -0.55 8.40 8.21 1a5jA17 ASP 109 HA -0.02 0.11 0.70 -0.75 4.63 4.67 1a5jA17 ASP 109 HB2 -0.02 0.04 -0.20 -0.04 2.71 2.49 1a5jA17 ASP 109 HB3 -0.02 0.01 0.21 -0.04 2.70 2.86 1a5jA17 THR 110 H -0.02 0.11 -0.02 -0.55 8.28 7.80 1a5jA17 THR 110 HA -0.01 0.04 0.20 -0.75 4.39 3.86 1a5jA17 THR 110 HB -0.01 0.21 -0.30 -0.04 4.32 4.17 1a5jA17 THR 110 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23