============================================================================= 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 12.840 -20.368 21.950 -99.200 -91.000 TRP6 10 1.020 13.235 -18.477 20.617 -99.200 -91.000 TYR 25 0.840 12.211 -4.450 18.976 -99.200 -91.000 TRP 30 1.040 16.784 -12.530 12.694 -99.200 -91.000 TRP6 30 1.020 15.911 -14.673 13.092 -99.200 -91.000 HIS 36 0.900 12.346 -8.883 23.235 -99.200 -91.000 TRP 49 1.040 7.185 -11.708 9.615 -99.200 -91.000 TRP6 49 1.020 7.701 -11.117 11.828 -99.200 -91.000 HIS 50 0.900 14.224 -10.424 11.615 -99.200 -91.000 HIS 52 0.900 8.684 -12.214 3.074 -99.200 -91.000 TRP 62 1.040 15.204 -2.230 -9.609 -99.200 -91.000 TRP6 62 1.020 15.282 -3.818 -11.337 -99.200 -91.000 PHE 71 1.000 14.215 -14.625 -2.948 -99.200 -91.000 HIS 74 0.900 20.077 -14.248 -8.325 -99.200 -91.000 TRP 81 1.040 22.681 -10.901 -13.023 -99.200 -91.000 TRP6 81 1.020 21.415 -11.107 -11.056 -99.200 -91.000 HIS 99 0.900 16.653 -3.751 -7.676 -99.200 -91.000 TRP 100 1.040 21.475 -10.405 -6.920 -99.200 -91.000 TRP6 100 1.020 19.256 -10.740 -6.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5jA18 GLY 1 H 0.01 0.00 0.05 -0.55 8.43 7.94 1a5jA18 GLY 1 HA2 0.01 -0.08 0.24 -0.51 4.01 3.66 1a5jA18 GLY 1 HA3 0.01 -0.05 0.15 -0.51 4.01 3.60 1a5jA18 ILE 2 H 0.01 0.25 0.17 -0.55 8.25 8.13 1a5jA18 ILE 2 HA 0.01 0.11 0.56 -0.75 4.18 4.11 1a5jA18 ILE 2 HB 0.01 0.03 0.09 -0.04 1.89 1.98 1a5jA18 ILE 2 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.28 1a5jA18 ILE 2 HG13 0.02 -0.11 -0.07 -0.04 1.21 1.00 1a5jA18 ILE 2 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 1a5jA18 ILE 2 HD13 0.02 -0.03 -0.37 -0.04 0.88 0.46 1a5jA18 PRO 3 HA 0.01 0.09 0.48 -0.51 4.44 4.51 1a5jA18 PRO 3 HB2 0.01 -0.06 0.24 -0.04 2.28 2.43 1a5jA18 PRO 3 HB3 0.01 0.01 0.14 -0.04 2.02 2.13 1a5jA18 PRO 3 HG2 0.02 0.14 0.06 -0.04 2.03 2.21 1a5jA18 PRO 3 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 1a5jA18 PRO 3 HD2 0.02 0.12 0.11 -0.04 3.68 3.88 1a5jA18 PRO 3 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1a5jA18 ASP 4 H 0.02 0.08 0.15 -0.55 8.40 8.10 1a5jA18 ASP 4 HA 0.02 0.07 0.50 -0.75 4.63 4.46 1a5jA18 ASP 4 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1a5jA18 ASP 4 HB3 0.02 0.05 0.06 -0.04 2.70 2.78 1a5jA18 LEU 5 H 0.03 0.07 0.13 -0.55 8.37 8.06 1a5jA18 LEU 5 HA 0.06 -0.04 0.45 -0.75 4.35 4.06 1a5jA18 LEU 5 HB2 0.04 0.16 -0.15 -0.04 1.64 1.65 1a5jA18 LEU 5 HB3 0.08 -0.04 0.10 -0.04 1.64 1.74 1a5jA18 LEU 5 HG 0.03 -0.05 0.08 -0.04 1.64 1.67 1a5jA18 LEU 5 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1a5jA18 LEU 5 HD23 0.06 0.04 0.06 -0.04 0.89 1.01 1a5jA18 VAL 6 H 0.06 0.12 0.05 -0.55 8.24 7.93 1a5jA18 VAL 6 HA 0.04 0.20 0.59 -0.75 4.13 4.20 1a5jA18 VAL 6 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 1a5jA18 VAL 6 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1a5jA18 VAL 6 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1a5jA18 LYS 7 H 0.04 0.35 0.13 -0.55 8.42 8.39 1a5jA18 LYS 7 HA 0.04 0.06 0.31 -0.75 4.32 3.97 1a5jA18 LYS 7 HB2 0.01 -0.07 -0.33 -0.04 1.87 1.45 1a5jA18 LYS 7 HB3 -0.00 0.04 0.11 -0.04 1.79 1.89 1a5jA18 LYS 7 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 1a5jA18 LYS 7 HG3 0.01 0.03 0.11 -0.04 1.46 1.57 1a5jA18 LYS 7 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1a5jA18 LYS 7 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1a5jA18 LYS 7 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1a5jA18 LYS 7 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1a5jA18 GLY 8 H 0.11 -0.14 -1.18 -0.55 8.43 6.67 1a5jA18 GLY 8 HA2 0.27 -0.09 0.04 -0.51 4.01 3.72 1a5jA18 GLY 8 HA3 0.29 0.07 -0.11 -0.51 4.01 3.75 1a5jA18 PRO 9 HA 0.20 0.15 0.57 -0.51 4.44 4.85 1a5jA18 PRO 9 HB2 0.09 0.04 0.06 -0.04 2.28 2.43 1a5jA18 PRO 9 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 1a5jA18 PRO 9 HG2 0.06 0.09 0.16 -0.04 2.03 2.29 1a5jA18 PRO 9 HG3 0.07 -0.19 0.21 -0.04 2.03 2.07 1a5jA18 PRO 9 HD2 0.14 0.17 0.11 -0.04 3.68 4.06 1a5jA18 PRO 9 HD3 0.12 -0.13 0.02 -0.04 3.65 3.62 1a5jA18 TRP 10 H 0.36 0.24 0.25 -0.55 7.97 8.27 1a5jA18 TRP 10 HA 0.00 0.17 0.90 -0.75 4.62 4.93 1a5jA18 TRP 10 HB2 0.01 0.04 0.03 -0.04 3.23 3.27 1a5jA18 TRP 10 HB3 -0.00 -0.11 0.08 -0.04 3.23 3.16 1a5jA18 TRP 10 HD1 0.02 -0.16 -1.39 -0.04 7.22 5.64 1a5jA18 TRP 10 HE1 0.03 -0.22 -0.16 -0.04 10.20 9.81 1a5jA18 TRP 10 HE3 0.01 -0.09 -0.06 -0.04 7.59 7.41 1a5jA18 TRP 10 HZ2 0.06 0.09 -0.02 -0.04 7.44 7.53 1a5jA18 TRP 10 HZ3 0.02 -0.07 -0.01 -0.04 7.13 7.03 1a5jA18 TRP 10 HH2 0.09 0.03 -0.09 -0.04 7.19 7.17 1a5jA18 THR 11 H 0.13 0.12 0.25 -0.55 8.28 8.23 1a5jA18 THR 11 HA 0.08 0.24 0.59 -0.75 4.39 4.55 1a5jA18 THR 11 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 1a5jA18 THR 11 HG23 0.05 0.06 -0.33 -0.04 1.22 0.96 1a5jA18 LYS 12 H 0.02 0.27 0.15 -0.55 8.42 8.31 1a5jA18 LYS 12 HA -0.00 0.11 0.34 -0.75 4.32 4.01 1a5jA18 LYS 12 HB2 -0.01 0.06 0.16 -0.04 1.87 2.04 1a5jA18 LYS 12 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1a5jA18 LYS 12 HG2 -0.04 -0.04 0.08 -0.04 1.46 1.41 1a5jA18 LYS 12 HG3 -0.03 0.05 0.05 -0.04 1.46 1.49 1a5jA18 LYS 12 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 1a5jA18 LYS 12 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1a5jA18 LYS 12 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 1a5jA18 LYS 12 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1a5jA18 GLU 13 H -0.01 0.04 -0.61 -0.55 8.60 7.47 1a5jA18 GLU 13 HA -0.04 0.11 0.46 -0.75 4.29 4.06 1a5jA18 GLU 13 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.08 1a5jA18 GLU 13 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 1a5jA18 GLU 13 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1a5jA18 GLU 13 HG3 -0.03 0.05 0.01 -0.04 2.34 2.32 1a5jA18 GLU 14 H -0.03 0.17 0.09 -0.55 8.60 8.29 1a5jA18 GLU 14 HA -0.18 0.08 0.39 -0.75 4.29 3.83 1a5jA18 GLU 14 HB2 0.18 -0.01 0.19 -0.04 2.09 2.40 1a5jA18 GLU 14 HB3 0.05 0.07 0.08 -0.04 1.99 2.16 1a5jA18 GLU 14 HG2 -0.64 0.07 0.13 -0.04 2.34 1.86 1a5jA18 GLU 14 HG3 -0.68 0.10 0.08 -0.04 2.34 1.80 1a5jA18 ASP 15 H -0.01 0.25 -0.88 -0.55 8.40 7.21 1a5jA18 ASP 15 HA -0.03 0.11 0.66 -0.75 4.63 4.61 1a5jA18 ASP 15 HB2 -0.04 0.13 0.10 -0.04 2.71 2.87 1a5jA18 ASP 15 HB3 -0.12 0.00 -0.05 -0.04 2.70 2.50 1a5jA18 GLN 16 H -0.06 0.34 0.12 -0.55 8.47 8.32 1a5jA18 GLN 16 HA -0.10 0.08 0.61 -0.75 4.36 4.20 1a5jA18 GLN 16 HB2 -0.06 -0.02 0.13 -0.04 2.15 2.16 1a5jA18 GLN 16 HB3 -0.06 0.06 0.17 -0.04 2.02 2.15 1a5jA18 GLN 16 HG2 -0.05 0.01 0.26 -0.04 2.40 2.58 1a5jA18 GLN 16 HG3 -0.05 0.03 -0.41 -0.04 2.39 1.91 1a5jA18 GLN 16 HE21 -0.03 -0.00 -0.08 -0.04 6.97 6.82 1a5jA18 GLN 16 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1a5jA18 LYS 17 H -0.08 0.60 -0.01 -0.55 8.42 8.36 1a5jA18 LYS 17 HA -0.07 0.12 0.59 -0.75 4.32 4.20 1a5jA18 LYS 17 HB2 -0.09 0.06 0.05 -0.04 1.87 1.84 1a5jA18 LYS 17 HB3 -0.13 0.05 0.01 -0.04 1.79 1.68 1a5jA18 LYS 17 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.36 1a5jA18 LYS 17 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1a5jA18 LYS 17 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.55 1a5jA18 LYS 17 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 1a5jA18 LYS 17 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1a5jA18 LYS 17 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1a5jA18 VAL 18 H -0.11 0.37 -0.12 -0.55 8.24 7.83 1a5jA18 VAL 18 HA -0.21 0.05 0.31 -0.75 4.13 3.53 1a5jA18 VAL 18 HB -0.03 0.25 0.23 -0.04 2.12 2.53 1a5jA18 VAL 18 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 1a5jA18 VAL 18 HG23 -0.05 0.02 0.11 -0.04 0.95 1.00 1a5jA18 ILE 19 H -0.11 0.13 -0.97 -0.55 8.25 6.76 1a5jA18 ILE 19 HA -0.00 0.06 0.45 -0.75 4.18 3.94 1a5jA18 ILE 19 HB -0.16 0.10 0.23 -0.04 1.89 2.01 1a5jA18 ILE 19 HG12 -0.40 -0.01 0.04 -0.04 1.49 1.08 1a5jA18 ILE 19 HG13 -0.87 -0.06 0.00 -0.04 1.21 0.24 1a5jA18 ILE 19 HG23 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1a5jA18 ILE 19 HD13 -0.71 -0.08 -0.09 -0.04 0.88 -0.04 1a5jA18 GLU 20 H -0.03 0.46 0.05 -0.55 8.60 8.54 1a5jA18 GLU 20 HA 0.05 0.02 0.33 -0.75 4.29 3.94 1a5jA18 GLU 20 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1a5jA18 GLU 20 HB3 -0.01 0.05 0.20 -0.04 1.99 2.19 1a5jA18 GLU 20 HG2 -0.05 0.15 0.11 -0.04 2.34 2.51 1a5jA18 GLU 20 HG3 -0.02 -0.04 -0.23 -0.04 2.34 2.01 1a5jA18 LEU 21 H -0.07 0.32 -0.95 -0.55 8.37 7.12 1a5jA18 LEU 21 HA -0.19 0.07 0.55 -0.75 4.35 4.03 1a5jA18 LEU 21 HB2 -0.33 0.01 0.07 -0.04 1.64 1.35 1a5jA18 LEU 21 HB3 -0.78 -0.09 -0.07 -0.04 1.64 0.66 1a5jA18 LEU 21 HG -0.18 0.03 -0.04 -0.04 1.64 1.41 1a5jA18 LEU 21 HD13 -0.68 -0.04 -0.27 -0.04 0.93 -0.09 1a5jA18 LEU 21 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1a5jA18 VAL 22 H -0.04 0.74 0.04 -0.55 8.24 8.44 1a5jA18 VAL 22 HA -0.15 -0.14 0.29 -0.75 4.13 3.38 1a5jA18 VAL 22 HB 0.37 0.27 0.25 -0.04 2.12 2.98 1a5jA18 VAL 22 HG13 -1.16 -0.03 -0.11 -0.04 0.97 -0.36 1a5jA18 VAL 22 HG23 -0.07 -0.04 -0.01 -0.04 0.95 0.79 1a5jA18 LYS 23 H 0.07 0.34 -0.85 -0.55 8.42 7.44 1a5jA18 LYS 23 HA -0.06 0.12 0.55 -0.75 4.32 4.18 1a5jA18 LYS 23 HB2 0.09 0.03 0.04 -0.04 1.87 1.98 1a5jA18 LYS 23 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.75 1a5jA18 LYS 23 HG2 0.37 -0.01 -0.12 -0.04 1.46 1.66 1a5jA18 LYS 23 HG3 0.31 -0.06 -0.35 -0.04 1.46 1.32 1a5jA18 LYS 23 HD2 0.12 -0.02 -0.05 -0.04 1.69 1.70 1a5jA18 LYS 23 HD3 0.15 0.02 -0.03 -0.04 1.68 1.78 1a5jA18 LYS 23 HE2 0.27 -0.05 -0.10 -0.04 2.99 3.07 1a5jA18 LYS 23 HE3 0.15 -0.02 -0.05 -0.04 2.99 3.03 1a5jA18 LYS 24 H 0.07 0.43 -0.01 -0.55 8.42 8.36 1a5jA18 LYS 24 HA 0.06 0.04 0.47 -0.75 4.32 4.14 1a5jA18 LYS 24 HB2 0.09 0.11 0.22 -0.04 1.87 2.25 1a5jA18 LYS 24 HB3 0.24 -0.02 0.09 -0.04 1.79 2.07 1a5jA18 LYS 24 HG2 0.06 0.01 0.14 -0.04 1.46 1.63 1a5jA18 LYS 24 HG3 0.06 -0.04 0.07 -0.04 1.46 1.50 1a5jA18 LYS 24 HD2 0.11 0.02 -0.03 -0.04 1.69 1.75 1a5jA18 LYS 24 HD3 0.04 -0.03 0.04 -0.04 1.68 1.69 1a5jA18 LYS 24 HE2 0.14 0.03 0.02 -0.04 2.99 3.14 1a5jA18 LYS 24 HE3 0.12 -0.03 -0.00 -0.04 2.99 3.03 1a5jA18 TYR 25 H 0.21 0.34 -0.44 -0.55 8.29 7.85 1a5jA18 TYR 25 HA -0.03 0.11 0.71 -0.75 4.56 4.60 1a5jA18 TYR 25 HB2 -0.08 0.02 0.03 -0.04 3.06 2.98 1a5jA18 TYR 25 HB3 -0.05 -0.19 -0.09 -0.04 2.98 2.61 1a5jA18 TYR 25 HD2 0.00 -0.08 -0.15 -0.04 7.15 6.88 1a5jA18 TYR 25 HE2 0.08 -0.03 -0.03 -0.04 6.85 6.82 1a5jA18 GLY 26 H -0.05 0.66 -0.09 -0.55 8.43 8.41 1a5jA18 GLY 26 HA2 -0.14 0.08 0.33 -0.51 4.01 3.77 1a5jA18 GLY 26 HA3 -0.10 0.01 0.79 -0.51 4.01 4.21 1a5jA18 THR 27 H -0.18 0.01 0.09 -0.55 8.28 7.66 1a5jA18 THR 27 HA -1.17 -0.01 0.39 -0.75 4.39 2.85 1a5jA18 THR 27 HB -0.43 0.12 0.29 -0.04 4.32 4.26 1a5jA18 THR 27 HG23 -0.94 0.05 0.21 -0.04 1.22 0.50 1a5jA18 LYS 28 H 0.00 0.03 0.13 -0.55 8.42 8.03 1a5jA18 LYS 28 HA 0.38 0.22 0.71 -0.75 4.32 4.88 1a5jA18 LYS 28 HB2 0.05 0.12 -0.14 -0.04 1.87 1.87 1a5jA18 LYS 28 HB3 0.06 0.01 0.04 -0.04 1.79 1.86 1a5jA18 LYS 28 HG2 0.15 -0.05 0.24 -0.04 1.46 1.75 1a5jA18 LYS 28 HG3 0.08 0.06 0.10 -0.04 1.46 1.66 1a5jA18 LYS 28 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 1a5jA18 LYS 28 HD3 0.07 -0.03 0.12 -0.04 1.68 1.80 1a5jA18 LYS 28 HE2 0.03 0.01 0.05 -0.04 2.99 3.03 1a5jA18 LYS 28 HE3 0.03 0.03 0.05 -0.04 2.99 3.05 1a5jA18 GLN 29 H 0.29 0.10 -0.03 -0.55 8.47 8.29 1a5jA18 GLN 29 HA 0.22 0.31 1.01 -0.75 4.36 5.14 1a5jA18 GLN 29 HB2 0.35 0.02 0.08 -0.04 2.15 2.56 1a5jA18 GLN 29 HB3 0.36 -0.09 0.17 -0.04 2.02 2.43 1a5jA18 GLN 29 HG2 0.12 0.05 0.01 -0.04 2.40 2.54 1a5jA18 GLN 29 HG3 0.12 0.02 -0.41 -0.04 2.39 2.08 1a5jA18 GLN 29 HE21 0.05 -0.18 -0.18 -0.04 6.97 6.61 1a5jA18 GLN 29 HE22 -0.07 0.27 -0.00 -0.04 7.69 7.85 1a5jA18 TRP 30 H 0.38 0.32 -0.17 -0.55 7.97 7.95 1a5jA18 TRP 30 HA -0.04 0.07 0.29 -0.75 4.62 4.19 1a5jA18 TRP 30 HB2 -0.08 0.04 0.06 -0.04 3.23 3.22 1a5jA18 TRP 30 HB3 -0.05 0.16 -0.01 -0.04 3.23 3.29 1a5jA18 TRP 30 HD1 -0.50 0.01 -0.07 -0.04 7.22 6.62 1a5jA18 TRP 30 HE1 -0.42 0.08 -0.01 -0.04 10.20 9.81 1a5jA18 TRP 30 HE3 -0.01 -0.03 -0.40 -0.04 7.59 7.10 1a5jA18 TRP 30 HZ2 0.01 0.22 -0.15 -0.04 7.44 7.48 1a5jA18 TRP 30 HZ3 -0.02 -0.05 -0.30 -0.04 7.13 6.73 1a5jA18 TRP 30 HH2 0.00 -0.35 -0.29 -0.04 7.19 6.51 1a5jA18 THR 31 H 0.23 0.05 -0.66 -0.55 8.28 7.36 1a5jA18 THR 31 HA 0.19 0.12 0.30 -0.75 4.39 4.25 1a5jA18 THR 31 HB 0.17 -0.02 0.03 -0.04 4.32 4.46 1a5jA18 THR 31 HG23 0.19 0.01 -0.20 -0.04 1.22 1.18 1a5jA18 LEU 32 H 0.18 0.39 -0.14 -0.55 8.37 8.25 1a5jA18 LEU 32 HA 0.32 0.05 0.29 -0.75 4.35 4.26 1a5jA18 LEU 32 HB2 -0.67 0.02 0.04 -0.04 1.64 0.99 1a5jA18 LEU 32 HB3 0.06 0.00 0.08 -0.04 1.64 1.74 1a5jA18 LEU 32 HG -0.18 0.13 -0.08 -0.04 1.64 1.46 1a5jA18 LEU 32 HD13 -0.54 -0.01 -0.36 -0.04 0.93 -0.03 1a5jA18 LEU 32 HD23 -0.97 -0.01 -0.30 -0.04 0.89 -0.43 1a5jA18 ILE 33 H 0.08 0.29 -0.93 -0.55 8.25 7.14 1a5jA18 ILE 33 HA -0.03 0.09 0.73 -0.75 4.18 4.22 1a5jA18 ILE 33 HB 0.15 0.25 0.18 -0.04 1.89 2.42 1a5jA18 ILE 33 HG12 -0.27 -0.04 -0.01 -0.04 1.49 1.13 1a5jA18 ILE 33 HG13 -0.12 -0.01 -0.05 -0.04 1.21 0.98 1a5jA18 ILE 33 HG23 0.39 -0.02 -0.03 -0.04 0.93 1.22 1a5jA18 ILE 33 HD13 -0.23 -0.01 -0.08 -0.04 0.88 0.52 1a5jA18 ALA 34 H 0.25 0.41 0.16 -0.55 8.40 8.66 1a5jA18 ALA 34 HA 0.34 0.28 0.66 -0.75 4.34 4.87 1a5jA18 ALA 34 HB3 0.24 -0.03 0.02 -0.04 1.41 1.59 1a5jA18 LYS 35 H 0.19 -0.10 -0.73 -0.55 8.42 7.23 1a5jA18 LYS 35 HA 0.09 0.19 0.84 -0.75 4.32 4.69 1a5jA18 LYS 35 HB2 0.16 -0.03 -0.23 -0.04 1.87 1.73 1a5jA18 LYS 35 HB3 0.30 -0.09 -0.14 -0.04 1.79 1.81 1a5jA18 LYS 35 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1a5jA18 LYS 35 HG3 0.07 -0.03 -0.07 -0.04 1.46 1.39 1a5jA18 LYS 35 HD2 -0.18 0.02 -0.21 -0.04 1.69 1.28 1a5jA18 LYS 35 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.48 1a5jA18 LYS 35 HE2 0.21 -0.07 -0.25 -0.04 2.99 2.84 1a5jA18 LYS 35 HE3 0.18 -0.00 -0.10 -0.04 2.99 3.03 1a5jA18 HIS 36 H 0.30 0.22 -0.16 -0.55 8.41 8.22 1a5jA18 HIS 36 HA -0.06 0.12 0.56 -0.75 4.63 4.49 1a5jA18 HIS 36 HB2 -0.14 0.07 0.09 -0.04 3.26 3.25 1a5jA18 HIS 36 HB3 -0.11 -0.07 0.12 -0.04 3.20 3.09 1a5jA18 HIS 36 HD2 -0.07 -0.04 -0.01 -0.04 6.97 6.80 1a5jA18 HIS 36 HE1 0.06 -0.07 -0.01 -0.04 7.75 7.69 1a5jA18 LEU 37 H -0.02 0.12 -0.58 -0.55 8.37 7.34 1a5jA18 LEU 37 HA -0.27 0.13 0.74 -0.75 4.35 4.20 1a5jA18 LEU 37 HB2 -1.06 0.08 0.16 -0.04 1.64 0.77 1a5jA18 LEU 37 HB3 -1.24 -0.04 0.02 -0.04 1.64 0.33 1a5jA18 LEU 37 HG -0.37 -0.08 -0.28 -0.04 1.64 0.87 1a5jA18 LEU 37 HD13 -1.40 0.02 0.09 -0.04 0.93 -0.40 1a5jA18 LEU 37 HD23 -0.41 0.02 -0.11 -0.04 0.89 0.34 1a5jA18 LYS 38 H -0.06 0.20 -0.15 -0.55 8.42 7.86 1a5jA18 LYS 38 HA 0.09 0.23 0.67 -0.75 4.32 4.56 1a5jA18 LYS 38 HB2 0.01 -0.03 0.16 -0.04 1.87 1.96 1a5jA18 LYS 38 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1a5jA18 LYS 38 HG2 -0.01 -0.05 -0.22 -0.04 1.46 1.14 1a5jA18 LYS 38 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1a5jA18 LYS 38 HD2 0.06 0.08 -0.17 -0.04 1.69 1.62 1a5jA18 LYS 38 HD3 0.04 0.10 -0.20 -0.04 1.68 1.58 1a5jA18 LYS 38 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1a5jA18 LYS 38 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1a5jA18 GLY 39 H 0.27 0.28 -0.04 -0.55 8.43 8.40 1a5jA18 GLY 39 HA2 0.14 0.13 0.59 -0.51 4.01 4.36 1a5jA18 GLY 39 HA3 0.25 -0.07 0.16 -0.51 4.01 3.83 1a5jA18 ARG 40 H 0.68 0.11 0.11 -0.55 8.46 8.81 1a5jA18 ARG 40 HA 0.10 0.28 0.90 -0.75 4.34 4.87 1a5jA18 ARG 40 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.82 1a5jA18 ARG 40 HB3 -0.49 0.07 0.11 -0.04 1.80 1.45 1a5jA18 ARG 40 HG2 -0.07 0.02 0.27 -0.04 1.67 1.84 1a5jA18 ARG 40 HG3 -0.20 0.25 0.24 -0.04 1.67 1.91 1a5jA18 ARG 40 HD2 -0.39 -0.02 0.10 -0.04 3.22 2.86 1a5jA18 ARG 40 HD3 -0.18 -0.06 0.12 -0.04 3.22 3.06 1a5jA18 LEU 41 H -0.08 0.10 0.14 -0.55 8.37 7.99 1a5jA18 LEU 41 HA 0.08 0.21 0.60 -0.75 4.35 4.49 1a5jA18 LEU 41 HB2 -0.07 0.02 0.12 -0.04 1.64 1.68 1a5jA18 LEU 41 HB3 -0.04 -0.16 0.10 -0.04 1.64 1.49 1a5jA18 LEU 41 HG -0.03 0.01 0.02 -0.04 1.64 1.59 1a5jA18 LEU 41 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1a5jA18 LEU 41 HD23 0.01 0.02 -0.10 -0.04 0.89 0.77 1a5jA18 GLY 42 H 0.04 0.17 -0.01 -0.55 8.43 8.07 1a5jA18 GLY 42 HA2 0.39 0.12 0.59 -0.51 4.01 4.61 1a5jA18 GLY 42 HA3 0.39 0.08 0.28 -0.51 4.01 4.24 1a5jA18 LYS 43 H -0.08 0.08 -0.10 -0.55 8.42 7.77 1a5jA18 LYS 43 HA -2.47 0.11 0.43 -0.75 4.32 1.63 1a5jA18 LYS 43 HB2 -0.40 0.10 -0.34 -0.04 1.87 1.19 1a5jA18 LYS 43 HB3 -0.37 -0.01 -0.06 -0.04 1.79 1.30 1a5jA18 LYS 43 HG2 -0.98 0.01 0.13 -0.04 1.46 0.57 1a5jA18 LYS 43 HG3 -0.40 0.02 0.01 -0.04 1.46 1.06 1a5jA18 LYS 43 HD2 -0.31 -0.01 -0.16 -0.04 1.69 1.17 1a5jA18 LYS 43 HD3 -0.53 -0.04 -0.12 -0.04 1.68 0.95 1a5jA18 LYS 43 HE2 -0.29 0.01 -0.01 -0.04 2.99 2.66 1a5jA18 LYS 43 HE3 -0.23 0.02 -0.02 -0.04 2.99 2.71 1a5jA18 GLN 44 H -0.20 0.11 0.01 -0.55 8.47 7.85 1a5jA18 GLN 44 HA -0.08 0.20 0.78 -0.75 4.36 4.50 1a5jA18 GLN 44 HB2 -0.11 -0.04 0.13 -0.04 2.15 2.09 1a5jA18 GLN 44 HB3 -0.06 0.06 0.15 -0.04 2.02 2.12 1a5jA18 GLN 44 HG2 -0.05 0.04 -0.00 -0.04 2.40 2.35 1a5jA18 GLN 44 HG3 -0.11 0.02 -0.07 -0.04 2.39 2.19 1a5jA18 GLN 44 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 1a5jA18 GLN 44 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 1a5jA18 CYS 45 H 0.37 0.27 -0.27 -0.55 8.50 8.33 1a5jA18 CYS 45 HA 0.09 0.16 0.48 -0.75 4.58 4.56 1a5jA18 CYS 45 HB2 0.43 -0.10 -0.34 -0.04 2.97 2.92 1a5jA18 CYS 45 HB3 0.16 -0.03 0.02 -0.04 2.97 3.08 1a5jA18 ARG 46 H 0.29 0.18 -0.03 -0.55 8.46 8.35 1a5jA18 ARG 46 HA 0.16 0.15 0.56 -0.75 4.34 4.45 1a5jA18 ARG 46 HB2 0.44 -0.03 0.02 -0.04 1.90 2.28 1a5jA18 ARG 46 HB3 0.08 0.07 0.02 -0.04 1.80 1.94 1a5jA18 ARG 46 HG2 -0.72 -0.03 0.10 -0.04 1.67 0.97 1a5jA18 ARG 46 HG3 -0.11 0.00 0.08 -0.04 1.67 1.61 1a5jA18 ARG 46 HD2 -1.15 -0.00 -0.03 -0.04 3.22 1.99 1a5jA18 ARG 46 HD3 -0.00 0.09 -0.04 -0.04 3.22 3.22 1a5jA18 GLU 47 H 0.21 0.42 0.14 -0.55 8.60 8.82 1a5jA18 GLU 47 HA 0.34 0.19 0.69 -0.75 4.29 4.75 1a5jA18 GLU 47 HB2 0.15 0.03 0.03 -0.04 2.09 2.26 1a5jA18 GLU 47 HB3 0.14 0.03 0.13 -0.04 1.99 2.26 1a5jA18 GLU 47 HG2 0.14 0.02 -0.19 -0.04 2.34 2.27 1a5jA18 GLU 47 HG3 0.17 -0.01 -0.10 -0.04 2.34 2.36 1a5jA18 ARG 48 H 0.13 0.13 0.04 -0.55 8.46 8.21 1a5jA18 ARG 48 HA 0.12 0.24 0.55 -0.75 4.34 4.49 1a5jA18 ARG 48 HB2 0.08 0.07 0.16 -0.04 1.90 2.16 1a5jA18 ARG 48 HB3 0.12 0.02 0.08 -0.04 1.80 1.98 1a5jA18 ARG 48 HG2 0.06 -0.05 0.08 -0.04 1.67 1.72 1a5jA18 ARG 48 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 1a5jA18 ARG 48 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1a5jA18 ARG 48 HD3 0.07 0.03 0.04 -0.04 3.22 3.32 1a5jA18 TRP 49 H 0.15 0.12 -0.91 -0.55 7.97 6.79 1a5jA18 TRP 49 HA -0.42 0.18 0.50 -0.75 4.62 4.13 1a5jA18 TRP 49 HB2 -0.14 0.05 -0.36 -0.04 3.23 2.74 1a5jA18 TRP 49 HB3 -0.09 -0.07 -0.15 -0.04 3.23 2.89 1a5jA18 TRP 49 HD1 -0.16 0.05 0.06 -0.04 7.22 7.13 1a5jA18 TRP 49 HE1 -0.07 0.01 -0.02 -0.04 10.20 10.08 1a5jA18 TRP 49 HE3 -0.14 -0.08 -0.10 -0.04 7.59 7.22 1a5jA18 TRP 49 HZ2 -0.09 0.01 -0.08 -0.04 7.44 7.24 1a5jA18 TRP 49 HZ3 -0.19 0.03 -0.07 -0.04 7.13 6.86 1a5jA18 TRP 49 HH2 -0.14 0.21 0.18 -0.04 7.19 7.40 1a5jA18 HIS 50 H 0.30 0.24 -0.09 -0.55 8.41 8.32 1a5jA18 HIS 50 HA -0.25 0.12 0.61 -0.75 4.63 4.36 1a5jA18 HIS 50 HB2 0.13 0.25 0.24 -0.04 3.26 3.84 1a5jA18 HIS 50 HB3 0.50 0.03 0.07 -0.04 3.20 3.76 1a5jA18 HIS 50 HD2 0.24 0.23 0.01 -0.04 6.97 7.41 1a5jA18 HIS 50 HE1 -0.46 -0.00 -0.29 -0.04 7.75 6.96 1a5jA18 ASN 51 H 0.18 0.04 -0.26 -0.55 8.53 7.94 1a5jA18 ASN 51 HA 0.11 0.25 0.90 -0.75 4.76 5.27 1a5jA18 ASN 51 HB2 0.18 0.09 0.21 -0.04 2.88 3.32 1a5jA18 ASN 51 HB3 0.11 -0.01 0.18 -0.04 2.79 3.03 1a5jA18 ASN 51 HD21 0.12 -0.04 0.00 -0.04 7.03 7.07 1a5jA18 ASN 51 HD22 0.10 0.01 0.03 -0.04 7.74 7.84 1a5jA18 HIS 52 H 0.03 0.23 -0.57 -0.55 8.41 7.55 1a5jA18 HIS 52 HA -0.09 0.20 0.83 -0.75 4.63 4.83 1a5jA18 HIS 52 HB2 -0.11 0.17 -0.03 -0.04 3.26 3.25 1a5jA18 HIS 52 HB3 -0.07 0.05 -0.04 -0.04 3.20 3.10 1a5jA18 HIS 52 HD2 -0.02 0.15 -0.51 -0.04 6.97 6.55 1a5jA18 HIS 52 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.67 1a5jA18 LEU 53 H -0.05 0.19 0.03 -0.55 8.37 7.99 1a5jA18 LEU 53 HA -0.10 0.05 0.30 -0.75 4.35 3.85 1a5jA18 LEU 53 HB2 -0.07 0.03 -0.43 -0.04 1.64 1.14 1a5jA18 LEU 53 HB3 -0.06 -0.03 0.12 -0.04 1.64 1.63 1a5jA18 LEU 53 HG -0.17 0.03 -0.06 -0.04 1.64 1.39 1a5jA18 LEU 53 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 1a5jA18 LEU 53 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.69 1a5jA18 ASN 54 H -0.05 0.20 0.32 -0.55 8.53 8.45 1a5jA18 ASN 54 HA -0.03 0.01 0.35 -0.75 4.76 4.34 1a5jA18 ASN 54 HB2 -0.08 -0.00 -0.38 -0.04 2.88 2.38 1a5jA18 ASN 54 HB3 -0.03 0.06 0.25 -0.04 2.79 3.03 1a5jA18 ASN 54 HD21 -0.10 0.02 -0.06 -0.04 7.03 6.85 1a5jA18 ASN 54 HD22 -0.02 -0.06 0.07 -0.04 7.74 7.69 1a5jA18 PRO 55 HA -0.01 0.15 0.37 -0.51 4.44 4.45 1a5jA18 PRO 55 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.29 1a5jA18 PRO 55 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1a5jA18 PRO 55 HG2 -0.00 0.09 -0.07 -0.04 2.03 2.01 1a5jA18 PRO 55 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1a5jA18 PRO 55 HD2 -0.01 0.12 0.04 -0.04 3.68 3.79 1a5jA18 PRO 55 HD3 -0.03 -0.01 0.10 -0.04 3.65 3.66 1a5jA18 GLU 56 H 0.01 0.12 0.08 -0.55 8.60 8.27 1a5jA18 GLU 56 HA 0.02 0.10 0.52 -0.75 4.29 4.18 1a5jA18 GLU 56 HB2 0.01 0.03 0.17 -0.04 2.09 2.25 1a5jA18 GLU 56 HB3 0.01 -0.07 0.03 -0.04 1.99 1.93 1a5jA18 GLU 56 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 1a5jA18 GLU 56 HG3 0.01 0.05 -0.01 -0.04 2.34 2.36 1a5jA18 VAL 57 H 0.05 0.19 0.08 -0.55 8.24 8.02 1a5jA18 VAL 57 HA 0.08 0.12 0.54 -0.75 4.13 4.12 1a5jA18 VAL 57 HB 0.13 0.34 -0.32 -0.04 2.12 2.23 1a5jA18 VAL 57 HG13 0.22 -0.04 -0.01 -0.04 0.97 1.10 1a5jA18 VAL 57 HG23 0.10 0.04 -0.19 -0.04 0.95 0.85 1a5jA18 LYS 58 H 0.03 -0.10 -0.73 -0.55 8.42 7.06 1a5jA18 LYS 58 HA 0.01 -0.06 0.22 -0.75 4.32 3.74 1a5jA18 LYS 58 HB2 0.02 0.17 -0.57 -0.04 1.87 1.45 1a5jA18 LYS 58 HB3 -0.00 -0.01 -0.18 -0.04 1.79 1.55 1a5jA18 LYS 58 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1a5jA18 LYS 58 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.35 1a5jA18 LYS 58 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1a5jA18 LYS 58 HD3 0.03 0.03 -0.26 -0.04 1.68 1.44 1a5jA18 LYS 58 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1a5jA18 LYS 58 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1a5jA18 LYS 59 H -0.01 0.06 0.04 -0.55 8.42 7.96 1a5jA18 LYS 59 HA -0.01 0.11 0.43 -0.75 4.32 4.10 1a5jA18 LYS 59 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.95 1a5jA18 LYS 59 HB3 -0.02 0.02 0.09 -0.04 1.79 1.83 1a5jA18 LYS 59 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1a5jA18 LYS 59 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1a5jA18 LYS 59 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.59 1a5jA18 LYS 59 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1a5jA18 LYS 59 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1a5jA18 LYS 59 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1a5jA18 SER 60 H -0.03 0.03 0.01 -0.55 8.46 7.92 1a5jA18 SER 60 HA -0.07 0.10 0.43 -0.75 4.49 4.19 1a5jA18 SER 60 HB2 -0.04 -0.07 0.17 -0.04 3.95 3.97 1a5jA18 SER 60 HB3 -0.06 0.03 0.23 -0.04 3.93 4.08 1a5jA18 SER 61 H -0.10 0.92 0.31 -0.55 8.46 9.05 1a5jA18 SER 61 HA -0.33 -0.06 0.31 -0.75 4.49 3.66 1a5jA18 SER 61 HB2 -0.01 0.28 0.15 -0.04 3.95 4.33 1a5jA18 SER 61 HB3 -0.11 -0.13 0.20 -0.04 3.93 3.85 1a5jA18 TRP 62 H -0.13 0.05 0.14 -0.55 7.97 7.48 1a5jA18 TRP 62 HA -0.05 0.02 0.38 -0.75 4.62 4.21 1a5jA18 TRP 62 HB2 -0.13 0.07 0.07 -0.04 3.23 3.20 1a5jA18 TRP 62 HB3 0.03 -0.10 0.12 -0.04 3.23 3.23 1a5jA18 TRP 62 HD1 -0.72 0.06 0.08 -0.04 7.22 6.61 1a5jA18 TRP 62 HE1 -0.37 0.01 0.04 -0.04 10.20 9.84 1a5jA18 TRP 62 HE3 0.07 -0.03 -0.09 -0.04 7.59 7.51 1a5jA18 TRP 62 HZ2 0.04 0.18 -0.40 -0.04 7.44 7.21 1a5jA18 TRP 62 HZ3 0.09 0.05 -0.10 -0.04 7.13 7.13 1a5jA18 TRP 62 HH2 0.07 -0.13 -0.23 -0.04 7.19 6.85 1a5jA18 THR 63 H 0.31 0.00 0.11 -0.55 8.28 8.16 1a5jA18 THR 63 HA 0.11 0.25 0.68 -0.75 4.39 4.67 1a5jA18 THR 63 HB 0.06 -0.01 0.17 -0.04 4.32 4.50 1a5jA18 THR 63 HG23 0.05 0.14 -0.26 -0.04 1.22 1.11 1a5jA18 GLU 64 H 0.07 0.17 0.15 -0.55 8.60 8.44 1a5jA18 GLU 64 HA 0.05 0.28 0.68 -0.75 4.29 4.55 1a5jA18 GLU 64 HB2 0.04 -0.05 0.25 -0.04 2.09 2.29 1a5jA18 GLU 64 HB3 0.03 0.04 0.12 -0.04 1.99 2.13 1a5jA18 GLU 64 HG2 0.03 0.11 0.02 -0.04 2.34 2.46 1a5jA18 GLU 64 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1a5jA18 GLU 65 H 0.05 0.20 0.15 -0.55 8.60 8.46 1a5jA18 GLU 65 HA 0.05 0.08 0.34 -0.75 4.29 4.00 1a5jA18 GLU 65 HB2 0.06 0.07 0.02 -0.04 2.09 2.19 1a5jA18 GLU 65 HB3 0.04 0.06 0.13 -0.04 1.99 2.19 1a5jA18 GLU 65 HG2 0.04 0.05 0.11 -0.04 2.34 2.50 1a5jA18 GLU 65 HG3 0.06 -0.22 0.09 -0.04 2.34 2.23 1a5jA18 GLU 66 H 0.11 -0.08 -0.91 -0.55 8.60 7.18 1a5jA18 GLU 66 HA 0.16 0.14 0.41 -0.75 4.29 4.24 1a5jA18 GLU 66 HB2 0.23 -0.22 -0.05 -0.04 2.09 2.01 1a5jA18 GLU 66 HB3 0.38 0.07 -0.07 -0.04 1.99 2.33 1a5jA18 GLU 66 HG2 0.13 0.05 -0.07 -0.04 2.34 2.40 1a5jA18 GLU 66 HG3 0.11 -0.04 -0.05 -0.04 2.34 2.31 1a5jA18 ASP 67 H 0.15 0.38 -0.16 -0.55 8.40 8.23 1a5jA18 ASP 67 HA 0.13 -0.00 0.39 -0.75 4.63 4.39 1a5jA18 ASP 67 HB2 0.11 0.35 0.34 -0.04 2.71 3.48 1a5jA18 ASP 67 HB3 0.04 -0.03 0.12 -0.04 2.70 2.79 1a5jA18 ARG 68 H 0.06 0.43 -0.14 -0.55 8.46 8.25 1a5jA18 ARG 68 HA 0.05 0.06 0.31 -0.75 4.34 4.00 1a5jA18 ARG 68 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 1a5jA18 ARG 68 HB3 0.04 0.01 -0.05 -0.04 1.80 1.76 1a5jA18 ARG 68 HG2 -0.04 0.04 -0.03 -0.04 1.67 1.60 1a5jA18 ARG 68 HG3 -0.04 -0.03 -0.07 -0.04 1.67 1.49 1a5jA18 ARG 68 HD2 -0.25 0.00 -0.03 -0.04 3.22 2.90 1a5jA18 ARG 68 HD3 -0.27 0.04 -0.06 -0.04 3.22 2.90 1a5jA18 ILE 69 H 0.10 0.52 -0.08 -0.55 8.25 8.25 1a5jA18 ILE 69 HA 0.11 -0.04 0.33 -0.75 4.18 3.82 1a5jA18 ILE 69 HB 0.12 0.12 0.13 -0.04 1.89 2.22 1a5jA18 ILE 69 HG12 0.07 -0.07 0.07 -0.04 1.49 1.52 1a5jA18 ILE 69 HG13 0.08 0.06 0.19 -0.04 1.21 1.50 1a5jA18 ILE 69 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.87 1a5jA18 ILE 69 HD13 0.08 -0.04 -0.07 -0.04 0.88 0.81 1a5jA18 ILE 70 H 0.14 0.42 -0.66 -0.55 8.25 7.61 1a5jA18 ILE 70 HA 0.07 -0.03 0.41 -0.75 4.18 3.88 1a5jA18 ILE 70 HB 0.12 0.22 0.25 -0.04 1.89 2.44 1a5jA18 ILE 70 HG12 0.16 0.01 0.06 -0.04 1.49 1.69 1a5jA18 ILE 70 HG13 0.10 -0.01 0.01 -0.04 1.21 1.27 1a5jA18 ILE 70 HG23 -0.12 -0.05 -0.11 -0.04 0.93 0.62 1a5jA18 ILE 70 HD13 0.08 -0.04 -0.07 -0.04 0.88 0.81 1a5jA18 PHE 71 H 0.34 0.62 0.20 -0.55 8.34 8.94 1a5jA18 PHE 71 HA 0.30 -0.06 0.36 -0.75 4.62 4.46 1a5jA18 PHE 71 HB2 0.30 -0.01 0.13 -0.04 3.15 3.53 1a5jA18 PHE 71 HB3 0.13 0.11 0.18 -0.04 3.06 3.44 1a5jA18 PHE 71 HD2 0.14 0.04 -0.20 -0.04 7.28 7.22 1a5jA18 PHE 71 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.38 1a5jA18 PHE 71 HZ 0.10 -0.03 -0.02 -0.04 7.32 7.34 1a5jA18 GLU 72 H 0.26 0.61 -0.83 -0.55 8.60 8.10 1a5jA18 GLU 72 HA 0.06 0.06 0.55 -0.75 4.29 4.21 1a5jA18 GLU 72 HB2 0.15 0.10 0.04 -0.04 2.09 2.33 1a5jA18 GLU 72 HB3 0.09 -0.03 -0.02 -0.04 1.99 1.99 1a5jA18 GLU 72 HG2 0.32 -0.01 -0.08 -0.04 2.34 2.53 1a5jA18 GLU 72 HG3 0.28 -0.01 -0.20 -0.04 2.34 2.37 1a5jA18 ALA 73 H 0.05 0.81 0.27 -0.55 8.40 8.98 1a5jA18 ALA 73 HA -0.04 0.01 0.32 -0.75 4.34 3.87 1a5jA18 ALA 73 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1a5jA18 HIS 74 H -0.05 0.69 -0.79 -0.55 8.41 7.71 1a5jA18 HIS 74 HA -0.45 -0.20 0.48 -0.75 4.63 3.71 1a5jA18 HIS 74 HB2 -0.53 0.12 -0.07 -0.04 3.26 2.74 1a5jA18 HIS 74 HB3 -0.38 0.24 0.03 -0.04 3.20 3.06 1a5jA18 HIS 74 HD2 -1.97 -0.07 0.01 -0.04 6.97 4.89 1a5jA18 HIS 74 HE1 0.27 0.09 0.02 -0.04 7.75 8.08 1a5jA18 LYS 75 H -0.19 0.64 0.04 -0.55 8.42 8.36 1a5jA18 LYS 75 HA -0.23 0.03 0.60 -0.75 4.32 3.97 1a5jA18 LYS 75 HB2 -0.15 -0.06 0.20 -0.04 1.87 1.82 1a5jA18 LYS 75 HB3 -0.27 -0.02 0.17 -0.04 1.79 1.63 1a5jA18 LYS 75 HG2 -0.32 0.30 0.43 -0.04 1.46 1.82 1a5jA18 LYS 75 HG3 -0.11 0.04 -0.05 -0.04 1.46 1.30 1a5jA18 LYS 75 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.56 1a5jA18 LYS 75 HD3 -0.27 -0.02 0.04 -0.04 1.68 1.40 1a5jA18 LYS 75 HE2 0.23 -0.02 -0.03 -0.04 2.99 3.12 1a5jA18 LYS 75 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 1a5jA18 VAL 76 H -0.17 0.08 -0.94 -0.55 8.24 6.66 1a5jA18 VAL 76 HA -0.09 0.18 0.85 -0.75 4.13 4.32 1a5jA18 VAL 76 HB -0.07 0.00 -0.02 -0.04 2.12 1.99 1a5jA18 VAL 76 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.91 1a5jA18 VAL 76 HG23 -0.04 -0.07 -0.52 -0.04 0.95 0.28 1a5jA18 LEU 77 H -0.25 0.01 -0.07 -0.55 8.37 7.51 1a5jA18 LEU 77 HA -0.16 0.20 0.94 -0.75 4.35 4.58 1a5jA18 LEU 77 HB2 -0.28 -0.22 0.09 -0.04 1.64 1.19 1a5jA18 LEU 77 HB3 -0.18 -0.05 0.08 -0.04 1.64 1.45 1a5jA18 LEU 77 HG -0.12 0.02 -0.31 -0.04 1.64 1.19 1a5jA18 LEU 77 HD13 -0.10 -0.04 -0.12 -0.04 0.93 0.62 1a5jA18 LEU 77 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.72 1a5jA18 GLY 78 H -0.51 0.27 0.36 -0.55 8.43 8.00 1a5jA18 GLY 78 HA2 -0.70 0.10 0.50 -0.51 4.01 3.40 1a5jA18 GLY 78 HA3 -0.38 0.19 0.77 -0.51 4.01 4.08 1a5jA18 ASN 79 H -1.97 0.22 0.19 -0.55 8.53 6.42 1a5jA18 ASN 79 HA -2.33 0.03 0.35 -0.75 4.76 2.05 1a5jA18 ASN 79 HB2 -0.51 -0.01 0.24 -0.04 2.88 2.55 1a5jA18 ASN 79 HB3 -0.14 0.04 0.13 -0.04 2.79 2.77 1a5jA18 ASN 79 HD21 -0.20 -0.05 -0.07 -0.04 7.03 6.66 1a5jA18 ASN 79 HD22 -0.17 0.01 -0.13 -0.04 7.74 7.42 1a5jA18 ARG 80 H -0.76 0.00 -0.99 -0.55 8.46 6.16 1a5jA18 ARG 80 HA -0.38 0.22 0.48 -0.75 4.34 3.91 1a5jA18 ARG 80 HB2 -0.33 0.06 -0.18 -0.04 1.90 1.41 1a5jA18 ARG 80 HB3 -0.22 -0.16 0.15 -0.04 1.80 1.54 1a5jA18 ARG 80 HG2 -0.16 -0.07 0.04 -0.04 1.67 1.44 1a5jA18 ARG 80 HG3 -0.18 0.21 -0.01 -0.04 1.67 1.64 1a5jA18 ARG 80 HD2 -0.12 -0.00 0.02 -0.04 3.22 3.08 1a5jA18 ARG 80 HD3 -0.08 -0.08 -0.03 -0.04 3.22 3.00 1a5jA18 TRP 81 H -1.03 0.80 -0.49 -0.55 7.97 6.69 1a5jA18 TRP 81 HA -0.05 0.01 0.27 -0.75 4.62 4.10 1a5jA18 TRP 81 HB2 0.00 0.02 0.09 -0.04 3.23 3.29 1a5jA18 TRP 81 HB3 0.00 -0.08 0.22 -0.04 3.23 3.34 1a5jA18 TRP 81 HD1 0.00 -0.02 0.11 -0.04 7.22 7.27 1a5jA18 TRP 81 HE1 0.03 0.04 0.11 -0.04 10.20 10.34 1a5jA18 TRP 81 HE3 -0.20 -0.06 -0.14 -0.04 7.59 7.14 1a5jA18 TRP 81 HZ2 -0.02 0.08 0.05 -0.04 7.44 7.51 1a5jA18 TRP 81 HZ3 -1.28 0.05 -0.14 -0.04 7.13 5.72 1a5jA18 TRP 81 HH2 -4.11 0.09 -0.02 -0.04 7.19 3.10 1a5jA18 ALA 82 H 0.04 0.18 -0.42 -0.55 8.40 7.65 1a5jA18 ALA 82 HA 0.09 -0.02 0.36 -0.75 4.34 4.02 1a5jA18 ALA 82 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 1a5jA18 GLU 83 H -0.02 0.99 -0.32 -0.55 8.60 8.70 1a5jA18 GLU 83 HA 0.01 0.20 1.01 -0.75 4.29 4.76 1a5jA18 GLU 83 HB2 -0.07 0.02 0.10 -0.04 2.09 2.10 1a5jA18 GLU 83 HB3 -0.03 0.02 -0.07 -0.04 1.99 1.87 1a5jA18 GLU 83 HG2 -0.02 -0.04 -0.25 -0.04 2.34 1.98 1a5jA18 GLU 83 HG3 -0.04 0.03 -0.04 -0.04 2.34 2.25 1a5jA18 ILE 84 H -0.03 0.71 0.07 -0.55 8.25 8.45 1a5jA18 ILE 84 HA 0.02 0.07 0.24 -0.75 4.18 3.76 1a5jA18 ILE 84 HB 0.11 -0.13 -0.25 -0.04 1.89 1.58 1a5jA18 ILE 84 HG12 -0.10 0.03 -0.21 -0.04 1.49 1.17 1a5jA18 ILE 84 HG13 -0.06 0.04 -0.25 -0.04 1.21 0.89 1a5jA18 ILE 84 HG23 0.21 0.00 -0.19 -0.04 0.93 0.91 1a5jA18 ILE 84 HD13 -0.35 0.02 -0.28 -0.04 0.88 0.23 1a5jA18 ALA 85 H 0.14 0.35 -0.60 -0.55 8.40 7.74 1a5jA18 ALA 85 HA 0.19 0.05 0.54 -0.75 4.34 4.37 1a5jA18 ALA 85 HB3 0.16 0.05 -0.25 -0.04 1.41 1.33 1a5jA18 LYS 86 H 0.07 0.04 -0.19 -0.55 8.42 7.79 1a5jA18 LYS 86 HA 0.05 -0.01 0.29 -0.75 4.32 3.89 1a5jA18 LYS 86 HB2 0.03 0.01 0.26 -0.04 1.87 2.13 1a5jA18 LYS 86 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1a5jA18 LYS 86 HG2 0.03 -0.05 0.09 -0.04 1.46 1.48 1a5jA18 LYS 86 HG3 0.04 0.01 0.13 -0.04 1.46 1.60 1a5jA18 LYS 86 HD2 0.02 -0.05 0.09 -0.04 1.69 1.72 1a5jA18 LYS 86 HD3 0.01 0.01 0.14 -0.04 1.68 1.80 1a5jA18 LYS 86 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1a5jA18 LYS 86 HE3 0.01 -0.04 0.03 -0.04 2.99 2.96 1a5jA18 LEU 87 H 0.06 0.25 -0.89 -0.55 8.37 7.25 1a5jA18 LEU 87 HA 0.04 0.02 0.45 -0.75 4.35 4.11 1a5jA18 LEU 87 HB2 0.06 0.18 -0.00 -0.04 1.64 1.84 1a5jA18 LEU 87 HB3 0.06 -0.06 -0.06 -0.04 1.64 1.54 1a5jA18 LEU 87 HG 0.02 -0.00 -0.07 -0.04 1.64 1.55 1a5jA18 LEU 87 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1a5jA18 LEU 87 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 1a5jA18 LEU 88 H 0.10 0.39 -0.11 -0.55 8.37 8.20 1a5jA18 LEU 88 HA 0.08 0.17 0.92 -0.75 4.35 4.76 1a5jA18 LEU 88 HB2 0.19 -0.02 0.16 -0.04 1.64 1.94 1a5jA18 LEU 88 HB3 0.13 -0.04 -0.06 -0.04 1.64 1.64 1a5jA18 LEU 88 HG 0.12 0.05 -0.11 -0.04 1.64 1.67 1a5jA18 LEU 88 HD13 0.15 0.03 -0.09 -0.04 0.93 0.98 1a5jA18 LEU 88 HD23 0.27 -0.03 -0.02 -0.04 0.89 1.07 1a5jA18 PRO 89 HA 0.02 0.04 0.55 -0.51 4.44 4.54 1a5jA18 PRO 89 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 1a5jA18 PRO 89 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1a5jA18 PRO 89 HG2 0.02 -0.02 0.12 -0.04 2.03 2.10 1a5jA18 PRO 89 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1a5jA18 PRO 89 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 1a5jA18 PRO 89 HD3 0.04 0.41 0.22 -0.04 3.65 4.28 1a5jA18 GLY 90 H 0.01 0.15 0.19 -0.55 8.43 8.22 1a5jA18 GLY 90 HA2 -0.03 -0.03 0.28 -0.51 4.01 3.72 1a5jA18 GLY 90 HA3 -0.05 0.21 0.81 -0.51 4.01 4.47 1a5jA18 ARG 91 H 0.01 0.43 0.06 -0.55 8.46 8.41 1a5jA18 ARG 91 HA -0.06 0.12 0.96 -0.75 4.34 4.61 1a5jA18 ARG 91 HB2 0.12 0.17 0.04 -0.04 1.90 2.19 1a5jA18 ARG 91 HB3 0.20 -0.09 -0.02 -0.04 1.80 1.84 1a5jA18 ARG 91 HG2 -0.20 0.03 -0.50 -0.04 1.67 0.96 1a5jA18 ARG 91 HG3 -0.48 -0.03 -0.15 -0.04 1.67 0.96 1a5jA18 ARG 91 HD2 -0.32 -0.17 0.06 -0.04 3.22 2.75 1a5jA18 ARG 91 HD3 -0.31 0.34 0.03 -0.04 3.22 3.24 1a5jA18 THR 92 H 0.04 0.10 0.10 -0.55 8.28 7.97 1a5jA18 THR 92 HA 0.07 0.29 0.65 -0.75 4.39 4.65 1a5jA18 THR 92 HB 0.06 -0.12 0.18 -0.04 4.32 4.40 1a5jA18 THR 92 HG23 0.02 0.07 -0.05 -0.04 1.22 1.22 1a5jA18 ASP 93 H 0.10 0.23 0.14 -0.55 8.40 8.32 1a5jA18 ASP 93 HA 0.23 0.21 0.38 -0.75 4.63 4.69 1a5jA18 ASP 93 HB2 0.25 -0.06 -0.17 -0.04 2.71 2.69 1a5jA18 ASP 93 HB3 0.14 0.12 -0.17 -0.04 2.70 2.76 1a5jA18 ASN 94 H 0.08 0.09 -0.11 -0.55 8.53 8.04 1a5jA18 ASN 94 HA 0.01 0.15 0.40 -0.75 4.76 4.57 1a5jA18 ASN 94 HB2 0.03 0.07 0.05 -0.04 2.88 2.98 1a5jA18 ASN 94 HB3 0.04 -0.05 0.04 -0.04 2.79 2.78 1a5jA18 ASN 94 HD21 0.03 -0.09 -0.23 -0.04 7.03 6.70 1a5jA18 ASN 94 HD22 0.03 0.06 -0.17 -0.04 7.74 7.61 1a5jA18 ALA 95 H 0.11 0.02 -0.73 -0.55 8.40 7.25 1a5jA18 ALA 95 HA 0.16 0.17 0.48 -0.75 4.34 4.39 1a5jA18 ALA 95 HB3 0.13 -0.02 0.07 -0.04 1.41 1.56 1a5jA18 VAL 96 H 0.29 0.39 -0.06 -0.55 8.24 8.31 1a5jA18 VAL 96 HA -0.07 0.10 0.38 -0.75 4.13 3.79 1a5jA18 VAL 96 HB 0.20 -0.08 0.08 -0.04 2.12 2.29 1a5jA18 VAL 96 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1a5jA18 VAL 96 HG23 0.43 0.04 -0.10 -0.04 0.95 1.27 1a5jA18 LYS 97 H -0.32 0.36 -0.02 -0.55 8.42 7.88 1a5jA18 LYS 97 HA -2.85 -0.02 0.31 -0.75 4.32 1.02 1a5jA18 LYS 97 HB2 -0.77 -0.05 0.18 -0.04 1.87 1.19 1a5jA18 LYS 97 HB3 -0.30 -0.00 0.11 -0.04 1.79 1.56 1a5jA18 LYS 97 HG2 -0.29 0.04 -0.17 -0.04 1.46 1.00 1a5jA18 LYS 97 HG3 -0.65 -0.02 0.08 -0.04 1.46 0.82 1a5jA18 LYS 97 HD2 0.15 0.02 -0.01 -0.04 1.69 1.81 1a5jA18 LYS 97 HD3 0.30 -0.05 -0.00 -0.04 1.68 1.89 1a5jA18 LYS 97 HE2 0.07 -0.07 -0.09 -0.04 2.99 2.87 1a5jA18 LYS 97 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.86 1a5jA18 ASN 98 H -0.15 0.15 -0.93 -0.55 8.53 7.06 1a5jA18 ASN 98 HA -0.09 0.05 0.44 -0.75 4.76 4.41 1a5jA18 ASN 98 HB2 0.01 0.24 0.14 -0.04 2.88 3.22 1a5jA18 ASN 98 HB3 0.11 0.06 0.14 -0.04 2.79 3.06 1a5jA18 ASN 98 HD21 0.04 0.01 -0.09 -0.04 7.03 6.94 1a5jA18 ASN 98 HD22 0.07 -0.02 -0.35 -0.04 7.74 7.40 1a5jA18 HIS 99 H 0.17 0.68 0.17 -0.55 8.41 8.89 1a5jA18 HIS 99 HA -0.01 -0.03 0.37 -0.75 4.63 4.20 1a5jA18 HIS 99 HB2 0.34 0.05 0.14 -0.04 3.26 3.75 1a5jA18 HIS 99 HB3 -0.73 -0.02 0.15 -0.04 3.20 2.57 1a5jA18 HIS 99 HD2 -0.13 -0.05 0.18 -0.04 6.97 6.91 1a5jA18 HIS 99 HE1 -0.42 0.00 0.01 -0.04 7.75 7.30 1a5jA18 TRP 100 H -0.20 0.61 -0.88 -0.55 7.97 6.95 1a5jA18 TRP 100 HA -0.47 0.00 0.36 -0.75 4.62 3.76 1a5jA18 TRP 100 HB2 -1.09 -0.05 -0.09 -0.04 3.23 1.96 1a5jA18 TRP 100 HB3 -0.53 0.09 0.11 -0.04 3.23 2.86 1a5jA18 TRP 100 HD1 0.19 0.00 -0.03 -0.04 7.22 7.35 1a5jA18 TRP 100 HE1 0.11 -0.03 0.00 -0.04 10.20 10.24 1a5jA18 TRP 100 HE3 -0.43 -0.04 -0.09 -0.04 7.59 6.99 1a5jA18 TRP 100 HZ2 -0.17 -0.01 0.02 -0.04 7.44 7.24 1a5jA18 TRP 100 HZ3 -0.13 -0.03 -0.00 -0.04 7.13 6.93 1a5jA18 TRP 100 HH2 0.03 -0.02 0.06 -0.04 7.19 7.23 1a5jA18 ASN 101 H -0.06 0.35 0.07 -0.55 8.53 8.34 1a5jA18 ASN 101 HA -0.16 0.02 0.25 -0.75 4.76 4.12 1a5jA18 ASN 101 HB2 -0.04 0.04 0.09 -0.04 2.88 2.93 1a5jA18 ASN 101 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.80 1a5jA18 ASN 101 HD21 -0.02 0.11 0.10 -0.04 7.03 7.17 1a5jA18 ASN 101 HD22 0.11 -0.08 0.04 -0.04 7.74 7.77 1a5jA18 SER 102 H -0.10 0.14 -1.14 -0.55 8.46 6.82 1a5jA18 SER 102 HA -0.01 0.04 0.40 -0.75 4.49 4.17 1a5jA18 SER 102 HB2 0.11 0.05 0.25 -0.04 3.95 4.32 1a5jA18 SER 102 HB3 0.13 -0.04 -0.00 -0.04 3.93 3.98 1a5jA18 THR 103 H -0.10 0.26 0.19 -0.55 8.28 8.07 1a5jA18 THR 103 HA -0.08 0.26 0.90 -0.75 4.39 4.71 1a5jA18 THR 103 HB 0.08 -0.03 0.07 -0.04 4.32 4.39 1a5jA18 THR 103 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.15 1a5jA18 ILE 104 H -0.39 0.36 0.21 -0.55 8.25 7.88 1a5jA18 ILE 104 HA -0.42 0.09 0.70 -0.75 4.18 3.80 1a5jA18 ILE 104 HB -0.76 -0.02 0.26 -0.04 1.89 1.32 1a5jA18 ILE 104 HG12 -0.56 -0.03 -0.03 -0.04 1.49 0.83 1a5jA18 ILE 104 HG13 -0.95 0.11 0.16 -0.04 1.21 0.49 1a5jA18 ILE 104 HG23 -0.76 -0.03 0.10 -0.04 0.93 0.21 1a5jA18 ILE 104 HD13 -0.94 -0.06 -0.12 -0.04 0.88 -0.28 1a5jA18 LYS 105 H -0.30 0.25 -0.96 -0.55 8.42 6.86 1a5jA18 LYS 105 HA -0.41 -0.02 0.56 -0.75 4.32 3.69 1a5jA18 LYS 105 HB2 -0.26 0.07 -0.17 -0.04 1.87 1.47 1a5jA18 LYS 105 HB3 -0.20 -0.05 -0.27 -0.04 1.79 1.23 1a5jA18 LYS 105 HG2 -0.92 0.26 -0.79 -0.04 1.46 -0.03 1a5jA18 LYS 105 HG3 -0.30 -0.14 -0.42 -0.04 1.46 0.57 1a5jA18 LYS 105 HD2 -0.62 0.07 0.17 -0.04 1.69 1.27 1a5jA18 LYS 105 HD3 -0.51 -0.09 -0.04 -0.04 1.68 1.00 1a5jA18 LYS 105 HE2 -0.12 0.06 -0.14 -0.04 2.99 2.75 1a5jA18 LYS 105 HE3 -0.16 -0.15 -0.05 -0.04 2.99 2.58 1a5jA18 ARG 106 H -0.17 0.10 -0.01 -0.55 8.46 7.83 1a5jA18 ARG 106 HA -0.09 0.20 0.50 -0.75 4.34 4.20 1a5jA18 ARG 106 HB2 -0.07 -0.08 0.17 -0.04 1.90 1.87 1a5jA18 ARG 106 HB3 -0.05 0.00 0.00 -0.04 1.80 1.72 1a5jA18 ARG 106 HG2 -0.04 0.02 0.02 -0.04 1.67 1.63 1a5jA18 ARG 106 HG3 -0.09 0.06 -0.06 -0.04 1.67 1.55 1a5jA18 ARG 106 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.13 1a5jA18 ARG 106 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 1a5jA18 LYS 107 H -0.06 0.10 0.02 -0.55 8.42 7.91 1a5jA18 LYS 107 HA -0.03 0.03 0.43 -0.75 4.32 3.99 1a5jA18 LYS 107 HB2 -0.03 0.00 0.09 -0.04 1.87 1.90 1a5jA18 LYS 107 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.87 1a5jA18 LYS 107 HG2 -0.01 0.01 0.10 -0.04 1.46 1.52 1a5jA18 LYS 107 HG3 -0.02 0.05 -0.13 -0.04 1.46 1.33 1a5jA18 LYS 107 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1a5jA18 LYS 107 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1a5jA18 LYS 107 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1a5jA18 LYS 107 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1a5jA18 VAL 108 H -0.04 0.31 0.24 -0.55 8.24 8.19 1a5jA18 VAL 108 HA -0.03 0.08 0.61 -0.75 4.13 4.04 1a5jA18 VAL 108 HB -0.08 0.02 -0.52 -0.04 2.12 1.50 1a5jA18 VAL 108 HG13 -0.05 0.08 -0.11 -0.04 0.97 0.85 1a5jA18 VAL 108 HG23 -0.05 0.02 0.00 -0.04 0.95 0.89 1a5jA18 ASP 109 H -0.04 0.34 0.07 -0.55 8.40 8.23 1a5jA18 ASP 109 HA -0.02 0.09 0.72 -0.75 4.63 4.67 1a5jA18 ASP 109 HB2 -0.02 0.07 -0.15 -0.04 2.71 2.58 1a5jA18 ASP 109 HB3 -0.02 0.07 0.24 -0.04 2.70 2.95 1a5jA18 THR 110 H -0.02 0.07 -0.01 -0.55 8.28 7.77 1a5jA18 THR 110 HA -0.01 0.14 0.30 -0.75 4.39 4.06 1a5jA18 THR 110 HB -0.03 0.21 -0.32 -0.04 4.32 4.15 1a5jA18 THR 110 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11