============================================================================= 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 19.249 18.360 32.809 -99.200 -91.000 TRP6 10 1.020 20.093 19.581 30.991 -99.200 -91.000 TYR 25 0.840 22.963 23.638 16.435 -99.200 -91.000 TRP 30 1.040 25.040 12.986 15.310 -99.200 -91.000 TRP6 30 1.020 23.257 12.065 16.529 -99.200 -91.000 HIS 36 0.900 23.760 22.570 23.114 -99.200 -91.000 TRP 49 1.040 16.762 12.556 14.222 -99.200 -91.000 TRP6 49 1.020 17.529 14.419 15.428 -99.200 -91.000 HIS 50 0.900 24.657 7.524 12.447 -99.200 -91.000 HIS 52 0.900 13.674 5.511 13.019 -99.200 -91.000 TRP 62 1.040 15.340 -2.289 -9.564 -99.200 -91.000 TRP6 62 1.020 15.339 -3.778 -11.380 -99.200 -91.000 PHE 71 1.000 14.671 -14.410 -2.762 -99.200 -91.000 HIS 74 0.900 20.596 -14.442 -8.392 -99.200 -91.000 TRP 81 1.040 22.644 -10.734 -13.285 -99.200 -91.000 TRP6 81 1.020 21.558 -11.143 -11.244 -99.200 -91.000 HIS 99 0.900 16.768 -4.042 -7.693 -99.200 -91.000 TRP 100 1.040 21.803 -10.604 -7.110 -99.200 -91.000 TRP6 100 1.020 19.600 -11.050 -6.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5jA12 GLY 1 H 0.00 0.00 0.10 -0.55 8.43 7.99 1a5jA12 GLY 1 HA2 0.01 -0.09 0.24 -0.51 4.01 3.65 1a5jA12 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 1a5jA12 ILE 2 H 0.01 0.28 0.18 -0.55 8.25 8.16 1a5jA12 ILE 2 HA 0.01 0.09 0.53 -0.75 4.18 4.06 1a5jA12 ILE 2 HB 0.01 0.11 0.03 -0.04 1.89 2.00 1a5jA12 ILE 2 HG12 0.01 -0.09 -0.60 -0.04 1.49 0.77 1a5jA12 ILE 2 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.08 1a5jA12 ILE 2 HG23 0.01 0.05 0.13 -0.04 0.93 1.08 1a5jA12 ILE 2 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 1a5jA12 PRO 3 HA 0.01 0.08 0.51 -0.51 4.44 4.53 1a5jA12 PRO 3 HB2 0.00 0.00 0.16 -0.04 2.28 2.41 1a5jA12 PRO 3 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1a5jA12 PRO 3 HG2 0.00 0.11 0.03 -0.04 2.03 2.13 1a5jA12 PRO 3 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1a5jA12 PRO 3 HD2 0.01 0.14 0.15 -0.04 3.68 3.93 1a5jA12 PRO 3 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 1a5jA12 ASP 4 H 0.01 0.07 0.14 -0.55 8.40 8.07 1a5jA12 ASP 4 HA 0.02 0.05 0.41 -0.75 4.63 4.36 1a5jA12 ASP 4 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 1a5jA12 ASP 4 HB3 0.00 0.08 0.02 -0.04 2.70 2.76 1a5jA12 LEU 5 H 0.03 0.11 0.15 -0.55 8.37 8.11 1a5jA12 LEU 5 HA 0.07 0.04 0.24 -0.75 4.35 3.95 1a5jA12 LEU 5 HB2 0.02 0.14 0.16 -0.04 1.64 1.92 1a5jA12 LEU 5 HB3 0.02 -0.01 0.09 -0.04 1.64 1.69 1a5jA12 LEU 5 HG 0.00 -0.28 -0.63 -0.04 1.64 0.69 1a5jA12 LEU 5 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1a5jA12 LEU 5 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 1a5jA12 VAL 6 H 0.04 -0.02 -0.25 -0.55 8.24 7.45 1a5jA12 VAL 6 HA 0.05 0.22 0.72 -0.75 4.13 4.37 1a5jA12 VAL 6 HB 0.02 -0.01 -0.01 -0.04 2.12 2.08 1a5jA12 VAL 6 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1a5jA12 VAL 6 HG23 0.02 0.02 -0.24 -0.04 0.95 0.71 1a5jA12 LYS 7 H 0.04 -0.05 -0.03 -0.55 8.42 7.82 1a5jA12 LYS 7 HA 0.03 0.17 0.49 -0.75 4.32 4.25 1a5jA12 LYS 7 HB2 0.03 -0.10 0.11 -0.04 1.87 1.88 1a5jA12 LYS 7 HB3 0.03 0.04 0.15 -0.04 1.79 1.97 1a5jA12 LYS 7 HG2 0.02 0.00 0.05 -0.04 1.46 1.48 1a5jA12 LYS 7 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 1a5jA12 LYS 7 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 1a5jA12 LYS 7 HD3 0.02 -0.11 -0.11 -0.04 1.68 1.44 1a5jA12 LYS 7 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1a5jA12 LYS 7 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1a5jA12 GLY 8 H 0.07 0.12 -1.46 -0.55 8.43 6.62 1a5jA12 GLY 8 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 1a5jA12 GLY 8 HA3 0.07 0.04 0.43 -0.51 4.01 4.04 1a5jA12 PRO 9 HA 0.23 0.12 0.64 -0.51 4.44 4.92 1a5jA12 PRO 9 HB2 0.08 0.04 0.06 -0.04 2.28 2.42 1a5jA12 PRO 9 HB3 0.08 0.08 0.17 -0.04 2.02 2.30 1a5jA12 PRO 9 HG2 0.03 -0.02 0.12 -0.04 2.03 2.12 1a5jA12 PRO 9 HG3 0.04 0.07 0.14 -0.04 2.03 2.24 1a5jA12 PRO 9 HD2 0.02 0.06 0.11 -0.04 3.68 3.84 1a5jA12 PRO 9 HD3 0.05 0.26 0.08 -0.04 3.65 3.99 1a5jA12 TRP 10 H 0.54 0.13 0.22 -0.55 7.97 8.32 1a5jA12 TRP 10 HA -0.00 0.06 0.49 -0.75 4.62 4.41 1a5jA12 TRP 10 HB2 -0.00 0.04 0.06 -0.04 3.23 3.29 1a5jA12 TRP 10 HB3 -0.00 -0.13 0.14 -0.04 3.23 3.20 1a5jA12 TRP 10 HD1 0.00 0.16 0.17 -0.04 7.22 7.51 1a5jA12 TRP 10 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 1a5jA12 TRP 10 HE3 0.01 -0.10 -0.00 -0.04 7.59 7.45 1a5jA12 TRP 10 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.41 1a5jA12 TRP 10 HZ3 0.03 -0.03 -0.12 -0.04 7.13 6.97 1a5jA12 TRP 10 HH2 0.02 0.25 0.12 -0.04 7.19 7.54 1a5jA12 THR 11 H 0.17 0.05 0.22 -0.55 8.28 8.17 1a5jA12 THR 11 HA 0.08 0.25 0.57 -0.75 4.39 4.54 1a5jA12 THR 11 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 1a5jA12 THR 11 HG23 0.04 0.09 -0.35 -0.04 1.22 0.96 1a5jA12 LYS 12 H 0.02 0.26 0.15 -0.55 8.42 8.30 1a5jA12 LYS 12 HA 0.01 0.10 0.35 -0.75 4.32 4.02 1a5jA12 LYS 12 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1a5jA12 LYS 12 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 1a5jA12 LYS 12 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 1a5jA12 LYS 12 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.36 1a5jA12 LYS 12 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1a5jA12 LYS 12 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1a5jA12 LYS 12 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1a5jA12 LYS 12 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1a5jA12 GLU 13 H 0.01 0.04 -0.44 -0.55 8.60 7.67 1a5jA12 GLU 13 HA -0.01 0.12 0.33 -0.75 4.29 3.99 1a5jA12 GLU 13 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1a5jA12 GLU 13 HB3 -0.04 -0.07 0.11 -0.04 1.99 1.95 1a5jA12 GLU 13 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1a5jA12 GLU 13 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1a5jA12 GLU 14 H 0.01 0.08 0.04 -0.55 8.60 8.19 1a5jA12 GLU 14 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1a5jA12 GLU 14 HB2 0.43 0.00 0.14 -0.04 2.09 2.63 1a5jA12 GLU 14 HB3 0.46 0.05 0.05 -0.04 1.99 2.50 1a5jA12 GLU 14 HG2 -1.05 0.10 0.05 -0.04 2.34 1.39 1a5jA12 GLU 14 HG3 -0.27 0.01 0.07 -0.04 2.34 2.11 1a5jA12 ASP 15 H 0.11 0.45 -0.34 -0.55 8.40 8.08 1a5jA12 ASP 15 HA 0.07 -0.00 0.42 -0.75 4.63 4.36 1a5jA12 ASP 15 HB2 0.01 0.08 0.09 -0.04 2.71 2.86 1a5jA12 ASP 15 HB3 -0.02 -0.00 0.06 -0.04 2.70 2.69 1a5jA12 GLN 16 H 0.01 0.62 -0.21 -0.55 8.47 8.35 1a5jA12 GLN 16 HA -0.04 -0.02 0.47 -0.75 4.36 4.02 1a5jA12 GLN 16 HB2 -0.01 -0.09 0.11 -0.04 2.15 2.11 1a5jA12 GLN 16 HB3 -0.01 0.13 0.20 -0.04 2.02 2.31 1a5jA12 GLN 16 HG2 -0.01 -0.16 0.09 -0.04 2.40 2.28 1a5jA12 GLN 16 HG3 -0.00 0.03 -0.09 -0.04 2.39 2.29 1a5jA12 GLN 16 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1a5jA12 GLN 16 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1a5jA12 LYS 17 H 0.02 0.39 -0.31 -0.55 8.42 7.97 1a5jA12 LYS 17 HA -0.01 0.07 0.44 -0.75 4.32 4.07 1a5jA12 LYS 17 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 1a5jA12 LYS 17 HB3 0.06 0.07 0.16 -0.04 1.79 2.05 1a5jA12 LYS 17 HG2 0.02 -0.05 -0.07 -0.04 1.46 1.32 1a5jA12 LYS 17 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1a5jA12 LYS 17 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 1a5jA12 LYS 17 HD3 0.14 -0.01 -0.02 -0.04 1.68 1.74 1a5jA12 LYS 17 HE2 0.04 0.00 -0.02 -0.04 2.99 2.98 1a5jA12 LYS 17 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1a5jA12 VAL 18 H -0.00 0.37 -0.02 -0.55 8.24 8.04 1a5jA12 VAL 18 HA -0.18 0.01 0.40 -0.75 4.13 3.61 1a5jA12 VAL 18 HB -0.05 0.21 0.26 -0.04 2.12 2.50 1a5jA12 VAL 18 HG13 -0.09 -0.04 -0.05 -0.04 0.97 0.75 1a5jA12 VAL 18 HG23 -0.04 0.05 0.19 -0.04 0.95 1.11 1a5jA12 ILE 19 H -0.08 0.50 -0.10 -0.55 8.25 8.02 1a5jA12 ILE 19 HA 0.10 -0.02 0.40 -0.75 4.18 3.90 1a5jA12 ILE 19 HB -0.10 0.12 0.15 -0.04 1.89 2.01 1a5jA12 ILE 19 HG12 -0.35 0.02 0.04 -0.04 1.49 1.17 1a5jA12 ILE 19 HG13 -1.00 -0.01 0.06 -0.04 1.21 0.22 1a5jA12 ILE 19 HG23 0.07 -0.00 -0.05 -0.04 0.93 0.90 1a5jA12 ILE 19 HD13 -0.30 0.06 0.05 -0.04 0.88 0.65 1a5jA12 GLU 20 H -0.01 0.31 -0.67 -0.55 8.60 7.69 1a5jA12 GLU 20 HA 0.05 0.06 0.62 -0.75 4.29 4.26 1a5jA12 GLU 20 HB2 -0.01 0.12 0.27 -0.04 2.09 2.42 1a5jA12 GLU 20 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.90 1a5jA12 GLU 20 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 1a5jA12 GLU 20 HG3 0.01 0.09 0.02 -0.04 2.34 2.42 1a5jA12 LEU 21 H -0.12 0.47 0.01 -0.55 8.37 8.18 1a5jA12 LEU 21 HA -0.34 0.08 0.51 -0.75 4.35 3.85 1a5jA12 LEU 21 HB2 -0.38 0.09 0.26 -0.04 1.64 1.56 1a5jA12 LEU 21 HB3 -0.97 -0.12 -0.02 -0.04 1.64 0.50 1a5jA12 LEU 21 HG -0.19 0.05 -0.06 -0.04 1.64 1.40 1a5jA12 LEU 21 HD13 -0.23 -0.04 -0.22 -0.04 0.93 0.40 1a5jA12 LEU 21 HD23 -0.42 -0.01 -0.02 -0.04 0.89 0.40 1a5jA12 VAL 22 H -0.11 0.63 0.02 -0.55 8.24 8.23 1a5jA12 VAL 22 HA -0.21 -0.04 0.57 -0.75 4.13 3.70 1a5jA12 VAL 22 HB -0.11 0.15 0.11 -0.04 2.12 2.23 1a5jA12 VAL 22 HG13 -0.75 -0.02 0.02 -0.04 0.97 0.18 1a5jA12 VAL 22 HG23 -0.21 0.00 0.04 -0.04 0.95 0.74 1a5jA12 LYS 23 H -0.02 0.35 -0.30 -0.55 8.42 7.90 1a5jA12 LYS 23 HA -0.17 0.04 0.46 -0.75 4.32 3.90 1a5jA12 LYS 23 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 1a5jA12 LYS 23 HB3 0.10 0.27 0.24 -0.04 1.79 2.36 1a5jA12 LYS 23 HG2 0.05 -0.07 0.05 -0.04 1.46 1.45 1a5jA12 LYS 23 HG3 0.01 0.31 -0.07 -0.04 1.46 1.66 1a5jA12 LYS 23 HD2 0.00 0.03 -0.36 -0.04 1.69 1.33 1a5jA12 LYS 23 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1a5jA12 LYS 23 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1a5jA12 LYS 23 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1a5jA12 LYS 24 H -0.04 0.03 -0.80 -0.55 8.42 7.06 1a5jA12 LYS 24 HA 0.03 0.15 0.83 -0.75 4.32 4.58 1a5jA12 LYS 24 HB2 0.02 0.18 0.09 -0.04 1.87 2.12 1a5jA12 LYS 24 HB3 0.10 -0.03 0.09 -0.04 1.79 1.90 1a5jA12 LYS 24 HG2 0.07 0.00 0.13 -0.04 1.46 1.63 1a5jA12 LYS 24 HG3 0.04 -0.03 0.05 -0.04 1.46 1.47 1a5jA12 LYS 24 HD2 0.06 -0.05 0.01 -0.04 1.69 1.66 1a5jA12 LYS 24 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 1a5jA12 LYS 24 HE2 0.11 0.03 -0.01 -0.04 2.99 3.08 1a5jA12 LYS 24 HE3 0.10 -0.05 -0.01 -0.04 2.99 2.99 1a5jA12 TYR 25 H 0.09 0.14 -0.06 -0.55 8.29 7.91 1a5jA12 TYR 25 HA -0.05 0.10 0.69 -0.75 4.56 4.55 1a5jA12 TYR 25 HB2 -0.12 -0.06 0.34 -0.04 3.06 3.17 1a5jA12 TYR 25 HB3 -0.09 -0.20 -0.03 -0.04 2.98 2.62 1a5jA12 TYR 25 HD2 -0.05 -0.09 -0.16 -0.04 7.15 6.81 1a5jA12 TYR 25 HE2 0.02 -0.05 -0.03 -0.04 6.85 6.74 1a5jA12 GLY 26 H -0.04 0.46 0.22 -0.55 8.43 8.52 1a5jA12 GLY 26 HA2 -0.14 -0.10 0.40 -0.51 4.01 3.66 1a5jA12 GLY 26 HA3 -0.08 0.09 0.26 -0.51 4.01 3.78 1a5jA12 THR 27 H -0.07 -0.02 -0.03 -0.55 8.28 7.61 1a5jA12 THR 27 HA -0.02 0.09 0.39 -0.75 4.39 4.10 1a5jA12 THR 27 HB -0.03 0.35 0.29 -0.04 4.32 4.89 1a5jA12 THR 27 HG23 -0.03 -0.04 -0.37 -0.04 1.22 0.75 1a5jA12 LYS 28 H 0.00 0.07 -0.00 -0.55 8.42 7.93 1a5jA12 LYS 28 HA 0.09 0.04 0.29 -0.75 4.32 3.99 1a5jA12 LYS 28 HB2 0.05 0.12 -0.42 -0.04 1.87 1.57 1a5jA12 LYS 28 HB3 0.09 -0.05 0.20 -0.04 1.79 1.98 1a5jA12 LYS 28 HG2 0.16 -0.08 0.10 -0.04 1.46 1.59 1a5jA12 LYS 28 HG3 0.13 -0.00 0.20 -0.04 1.46 1.74 1a5jA12 LYS 28 HD2 0.05 0.12 0.10 -0.04 1.69 1.91 1a5jA12 LYS 28 HD3 0.06 -0.06 0.05 -0.04 1.68 1.70 1a5jA12 LYS 28 HE2 0.07 0.02 0.06 -0.04 2.99 3.10 1a5jA12 LYS 28 HE3 0.05 -0.00 0.04 -0.04 2.99 3.04 1a5jA12 GLN 29 H -0.05 0.17 0.08 -0.55 8.47 8.12 1a5jA12 GLN 29 HA 0.10 0.21 1.08 -0.75 4.36 5.00 1a5jA12 GLN 29 HB2 0.19 0.04 0.15 -0.04 2.15 2.49 1a5jA12 GLN 29 HB3 0.20 -0.10 0.05 -0.04 2.02 2.14 1a5jA12 GLN 29 HG2 0.07 0.12 -0.17 -0.04 2.40 2.38 1a5jA12 GLN 29 HG3 0.07 0.02 -0.14 -0.04 2.39 2.29 1a5jA12 GLN 29 HE21 0.19 0.08 -0.01 -0.04 6.97 7.19 1a5jA12 GLN 29 HE22 0.18 -0.17 0.03 -0.04 7.69 7.69 1a5jA12 TRP 30 H 0.25 0.26 0.12 -0.55 7.97 8.06 1a5jA12 TRP 30 HA 0.07 0.23 0.89 -0.75 4.62 5.06 1a5jA12 TRP 30 HB2 0.04 0.07 0.01 -0.04 3.23 3.31 1a5jA12 TRP 30 HB3 0.03 0.03 0.07 -0.04 3.23 3.32 1a5jA12 TRP 30 HD1 0.08 0.03 -0.15 -0.04 7.22 7.14 1a5jA12 TRP 30 HE1 0.20 0.06 -0.05 -0.04 10.20 10.37 1a5jA12 TRP 30 HE3 0.05 -0.02 0.12 -0.04 7.59 7.70 1a5jA12 TRP 30 HZ2 0.37 -0.01 0.01 -0.04 7.44 7.77 1a5jA12 TRP 30 HZ3 0.06 0.11 0.08 -0.04 7.13 7.34 1a5jA12 TRP 30 HH2 0.25 -0.04 0.11 -0.04 7.19 7.48 1a5jA12 THR 31 H 0.17 0.03 0.10 -0.55 8.28 8.03 1a5jA12 THR 31 HA 0.14 0.22 0.66 -0.75 4.39 4.65 1a5jA12 THR 31 HB 0.12 -0.01 0.15 -0.04 4.32 4.55 1a5jA12 THR 31 HG23 0.11 0.01 -0.16 -0.04 1.22 1.14 1a5jA12 LEU 32 H 0.11 0.09 -0.04 -0.55 8.37 7.99 1a5jA12 LEU 32 HA 0.27 0.12 0.28 -0.75 4.35 4.26 1a5jA12 LEU 32 HB2 0.30 0.10 0.05 -0.04 1.64 2.05 1a5jA12 LEU 32 HB3 0.20 -0.03 0.06 -0.04 1.64 1.84 1a5jA12 LEU 32 HG -0.44 0.08 -0.09 -0.04 1.64 1.15 1a5jA12 LEU 32 HD13 -0.19 -0.05 -0.24 -0.04 0.93 0.40 1a5jA12 LEU 32 HD23 -1.16 0.00 -0.25 -0.04 0.89 -0.56 1a5jA12 ILE 33 H 0.02 -0.00 -1.07 -0.55 8.25 6.64 1a5jA12 ILE 33 HA -0.11 0.08 0.49 -0.75 4.18 3.88 1a5jA12 ILE 33 HB 0.14 0.17 -0.03 -0.04 1.89 2.12 1a5jA12 ILE 33 HG12 -0.15 0.04 -0.02 -0.04 1.49 1.32 1a5jA12 ILE 33 HG13 -0.18 -0.03 -0.06 -0.04 1.21 0.91 1a5jA12 ILE 33 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 1a5jA12 ILE 33 HD13 -0.35 -0.09 0.01 -0.04 0.88 0.41 1a5jA12 ALA 34 H 0.10 0.30 -0.08 -0.55 8.40 8.17 1a5jA12 ALA 34 HA 0.01 0.21 0.77 -0.75 4.34 4.58 1a5jA12 ALA 34 HB3 0.05 -0.04 0.19 -0.04 1.41 1.57 1a5jA12 LYS 35 H 0.12 -0.04 -0.76 -0.55 8.42 7.19 1a5jA12 LYS 35 HA 0.07 0.21 0.81 -0.75 4.32 4.65 1a5jA12 LYS 35 HB2 0.14 0.05 -0.37 -0.04 1.87 1.64 1a5jA12 LYS 35 HB3 0.31 -0.06 -0.10 -0.04 1.79 1.89 1a5jA12 LYS 35 HG2 0.06 0.05 0.05 -0.04 1.46 1.58 1a5jA12 LYS 35 HG3 0.08 -0.04 -0.09 -0.04 1.46 1.37 1a5jA12 LYS 35 HD2 0.08 0.01 -0.15 -0.04 1.69 1.59 1a5jA12 LYS 35 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 1a5jA12 LYS 35 HE2 0.08 -0.03 -0.08 -0.04 2.99 2.92 1a5jA12 LYS 35 HE3 0.12 -0.04 -0.07 -0.04 2.99 2.95 1a5jA12 HIS 36 H 0.29 0.24 -0.07 -0.55 8.41 8.32 1a5jA12 HIS 36 HA 0.11 0.13 0.66 -0.75 4.63 4.77 1a5jA12 HIS 36 HB2 0.08 0.00 0.19 -0.04 3.26 3.49 1a5jA12 HIS 36 HB3 0.14 -0.03 0.04 -0.04 3.20 3.31 1a5jA12 HIS 36 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.94 1a5jA12 HIS 36 HE1 0.12 -0.08 -0.00 -0.04 7.75 7.75 1a5jA12 LEU 37 H 0.09 0.23 -0.00 -0.55 8.37 8.13 1a5jA12 LEU 37 HA -0.66 0.07 0.63 -0.75 4.35 3.63 1a5jA12 LEU 37 HB2 -0.13 0.03 0.21 -0.04 1.64 1.70 1a5jA12 LEU 37 HB3 -0.22 -0.01 0.05 -0.04 1.64 1.41 1a5jA12 LEU 37 HG 0.08 0.07 0.19 -0.04 1.64 1.93 1a5jA12 LEU 37 HD13 0.05 -0.04 0.07 -0.04 0.93 0.97 1a5jA12 LEU 37 HD23 0.46 0.01 -0.15 -0.04 0.89 1.17 1a5jA12 LYS 38 H -0.64 0.26 0.02 -0.55 8.42 7.51 1a5jA12 LYS 38 HA -0.23 0.23 0.40 -0.75 4.32 3.97 1a5jA12 LYS 38 HB2 -0.08 0.10 0.03 -0.04 1.87 1.89 1a5jA12 LYS 38 HB3 -0.12 -0.10 0.11 -0.04 1.79 1.63 1a5jA12 LYS 38 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 1a5jA12 LYS 38 HG3 -0.08 0.05 -0.03 -0.04 1.46 1.36 1a5jA12 LYS 38 HD2 -0.01 0.04 -0.24 -0.04 1.69 1.43 1a5jA12 LYS 38 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 1a5jA12 LYS 38 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1a5jA12 LYS 38 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 1a5jA12 GLY 39 H -0.16 0.13 0.04 -0.55 8.43 7.89 1a5jA12 GLY 39 HA2 -0.12 -0.04 0.38 -0.51 4.01 3.72 1a5jA12 GLY 39 HA3 -0.29 0.11 0.49 -0.51 4.01 3.81 1a5jA12 ARG 40 H -0.30 0.62 -0.59 -0.55 8.46 7.63 1a5jA12 ARG 40 HA -0.10 0.15 0.78 -0.75 4.34 4.42 1a5jA12 ARG 40 HB2 -0.16 0.03 -0.06 -0.04 1.90 1.67 1a5jA12 ARG 40 HB3 -0.09 -0.04 0.10 -0.04 1.80 1.73 1a5jA12 ARG 40 HG2 -0.06 -0.03 -0.00 -0.04 1.67 1.54 1a5jA12 ARG 40 HG3 -0.07 0.13 0.00 -0.04 1.67 1.69 1a5jA12 ARG 40 HD2 -0.07 0.03 -0.20 -0.04 3.22 2.94 1a5jA12 ARG 40 HD3 -0.14 -0.02 -0.20 -0.04 3.22 2.82 1a5jA12 LEU 41 H -0.07 0.07 0.11 -0.55 8.37 7.94 1a5jA12 LEU 41 HA -0.06 0.09 0.53 -0.75 4.35 4.16 1a5jA12 LEU 41 HB2 -0.04 -0.02 0.15 -0.04 1.64 1.69 1a5jA12 LEU 41 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 1a5jA12 LEU 41 HG -0.03 0.01 0.05 -0.04 1.64 1.62 1a5jA12 LEU 41 HD13 -0.03 0.00 0.06 -0.04 0.93 0.93 1a5jA12 LEU 41 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1a5jA12 GLY 42 H -0.02 0.05 0.16 -0.55 8.43 8.08 1a5jA12 GLY 42 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 1a5jA12 GLY 42 HA3 0.03 -0.05 0.19 -0.51 4.01 3.68 1a5jA12 LYS 43 H -0.02 0.12 0.06 -0.55 8.42 8.03 1a5jA12 LYS 43 HA -0.03 0.10 0.41 -0.75 4.32 4.05 1a5jA12 LYS 43 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1a5jA12 LYS 43 HB3 -0.04 0.00 0.20 -0.04 1.79 1.91 1a5jA12 LYS 43 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.43 1a5jA12 LYS 43 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1a5jA12 LYS 43 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 1a5jA12 LYS 43 HD3 -0.06 0.07 -0.11 -0.04 1.68 1.54 1a5jA12 LYS 43 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.86 1a5jA12 LYS 43 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1a5jA12 GLN 44 H -0.02 0.43 0.34 -0.55 8.47 8.67 1a5jA12 GLN 44 HA -0.02 -0.00 0.33 -0.75 4.36 3.91 1a5jA12 GLN 44 HB2 -0.04 0.12 -0.29 -0.04 2.15 1.90 1a5jA12 GLN 44 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 1a5jA12 GLN 44 HG2 -0.03 -0.00 -0.03 -0.04 2.40 2.30 1a5jA12 GLN 44 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 1a5jA12 GLN 44 HE21 -0.03 0.04 0.00 -0.04 6.97 6.95 1a5jA12 GLN 44 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.55 1a5jA12 CYS 45 H -0.01 0.10 -0.06 -0.55 8.50 7.98 1a5jA12 CYS 45 HA 0.11 -0.04 0.20 -0.75 4.58 4.10 1a5jA12 CYS 45 HB2 -0.12 -0.02 0.03 -0.04 2.97 2.82 1a5jA12 CYS 45 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.95 1a5jA12 ARG 46 H -0.34 0.03 0.14 -0.55 8.46 7.73 1a5jA12 ARG 46 HA -0.37 -0.12 0.44 -0.75 4.34 3.53 1a5jA12 ARG 46 HB2 -0.42 0.13 -0.17 -0.04 1.90 1.40 1a5jA12 ARG 46 HB3 -0.34 -0.05 0.12 -0.04 1.80 1.50 1a5jA12 ARG 46 HG2 -1.38 -0.04 0.07 -0.04 1.67 0.28 1a5jA12 ARG 46 HG3 -1.63 -0.04 0.04 -0.04 1.67 -0.00 1a5jA12 ARG 46 HD2 -0.89 0.04 -0.01 -0.04 3.22 2.32 1a5jA12 ARG 46 HD3 -1.27 0.01 -0.00 -0.04 3.22 1.92 1a5jA12 GLU 47 H 0.28 0.13 0.07 -0.55 8.60 8.54 1a5jA12 GLU 47 HA 0.06 0.03 0.56 -0.75 4.29 4.19 1a5jA12 GLU 47 HB2 0.00 0.28 -0.43 -0.04 2.09 1.91 1a5jA12 GLU 47 HB3 -0.04 -0.02 -0.06 -0.04 1.99 1.84 1a5jA12 GLU 47 HG2 0.02 -0.08 0.19 -0.04 2.34 2.43 1a5jA12 GLU 47 HG3 -0.01 0.15 0.03 -0.04 2.34 2.47 1a5jA12 ARG 48 H 0.03 0.31 0.05 -0.55 8.46 8.30 1a5jA12 ARG 48 HA -0.55 0.11 0.29 -0.75 4.34 3.43 1a5jA12 ARG 48 HB2 -0.24 0.05 -0.42 -0.04 1.90 1.24 1a5jA12 ARG 48 HB3 -0.46 0.03 0.18 -0.04 1.80 1.51 1a5jA12 ARG 48 HG2 -0.46 0.00 0.12 -0.04 1.67 1.28 1a5jA12 ARG 48 HG3 -0.30 -0.01 0.03 -0.04 1.67 1.36 1a5jA12 ARG 48 HD2 -0.27 -0.00 0.02 -0.04 3.22 2.92 1a5jA12 ARG 48 HD3 -0.15 -0.02 0.01 -0.04 3.22 3.02 1a5jA12 TRP 49 H 0.27 -0.20 -0.69 -0.55 7.97 6.81 1a5jA12 TRP 49 HA 0.08 0.28 0.79 -0.75 4.62 5.01 1a5jA12 TRP 49 HB2 0.33 -0.10 -0.03 -0.04 3.23 3.39 1a5jA12 TRP 49 HB3 0.28 0.01 -0.06 -0.04 3.23 3.42 1a5jA12 TRP 49 HD1 0.00 0.20 0.13 -0.04 7.22 7.51 1a5jA12 TRP 49 HE1 -0.03 0.01 -0.00 -0.04 10.20 10.14 1a5jA12 TRP 49 HE3 -0.36 -0.08 -0.01 -0.04 7.59 7.10 1a5jA12 TRP 49 HZ2 -0.08 0.07 0.06 -0.04 7.44 7.45 1a5jA12 TRP 49 HZ3 -0.44 -0.06 -0.00 -0.04 7.13 6.59 1a5jA12 TRP 49 HH2 -0.18 0.10 0.24 -0.04 7.19 7.30 1a5jA12 HIS 50 H 0.61 -0.00 -0.02 -0.55 8.41 8.45 1a5jA12 HIS 50 HA 0.22 0.13 0.38 -0.75 4.63 4.61 1a5jA12 HIS 50 HB2 0.05 -0.12 0.14 -0.04 3.26 3.29 1a5jA12 HIS 50 HB3 0.00 0.06 0.04 -0.04 3.20 3.25 1a5jA12 HIS 50 HD2 0.12 -0.05 0.01 -0.04 6.97 7.00 1a5jA12 HIS 50 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.68 1a5jA12 ASN 51 H 0.22 0.03 -0.18 -0.55 8.53 8.06 1a5jA12 ASN 51 HA 0.11 0.22 0.64 -0.75 4.76 4.98 1a5jA12 ASN 51 HB2 0.12 -0.02 0.20 -0.04 2.88 3.13 1a5jA12 ASN 51 HB3 0.08 0.08 0.05 -0.04 2.79 2.97 1a5jA12 ASN 51 HD21 0.02 0.04 0.00 -0.04 7.03 7.06 1a5jA12 ASN 51 HD22 0.07 0.05 -0.01 -0.04 7.74 7.80 1a5jA12 HIS 52 H 0.15 0.31 -0.05 -0.55 8.41 8.27 1a5jA12 HIS 52 HA 0.06 0.08 0.36 -0.75 4.63 4.37 1a5jA12 HIS 52 HB2 0.15 -0.24 -0.93 -0.04 3.26 2.19 1a5jA12 HIS 52 HB3 0.13 0.07 -0.27 -0.04 3.20 3.09 1a5jA12 HIS 52 HD2 0.05 0.12 0.14 -0.04 6.97 7.23 1a5jA12 HIS 52 HE1 0.04 -0.03 0.00 -0.04 7.75 7.73 1a5jA12 LEU 53 H 0.14 0.25 0.06 -0.55 8.37 8.28 1a5jA12 LEU 53 HA 0.06 -0.04 0.37 -0.75 4.35 3.99 1a5jA12 LEU 53 HB2 0.05 0.07 0.19 -0.04 1.64 1.91 1a5jA12 LEU 53 HB3 0.01 0.02 0.19 -0.04 1.64 1.83 1a5jA12 LEU 53 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1a5jA12 LEU 53 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1a5jA12 LEU 53 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 1a5jA12 ASN 54 H 0.00 0.04 0.09 -0.55 8.53 8.12 1a5jA12 ASN 54 HA -0.01 0.06 0.48 -0.75 4.76 4.54 1a5jA12 ASN 54 HB2 -0.03 0.09 -0.32 -0.04 2.88 2.58 1a5jA12 ASN 54 HB3 -0.05 -0.04 0.17 -0.04 2.79 2.83 1a5jA12 ASN 54 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 1a5jA12 ASN 54 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.63 1a5jA12 PRO 55 HA 0.00 0.09 0.51 -0.51 4.44 4.53 1a5jA12 PRO 55 HB2 0.01 0.05 0.21 -0.04 2.28 2.51 1a5jA12 PRO 55 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1a5jA12 PRO 55 HG2 0.01 0.10 0.02 -0.04 2.03 2.12 1a5jA12 PRO 55 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1a5jA12 PRO 55 HD2 0.00 0.15 0.07 -0.04 3.68 3.86 1a5jA12 PRO 55 HD3 0.01 0.04 0.05 -0.04 3.65 3.71 1a5jA12 GLU 56 H 0.01 0.13 0.11 -0.55 8.60 8.31 1a5jA12 GLU 56 HA 0.01 0.26 0.87 -0.75 4.29 4.68 1a5jA12 GLU 56 HB2 0.01 -0.01 -0.06 -0.04 2.09 2.00 1a5jA12 GLU 56 HB3 0.02 -0.06 -0.05 -0.04 1.99 1.86 1a5jA12 GLU 56 HG2 0.00 0.17 0.05 -0.04 2.34 2.53 1a5jA12 GLU 56 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 1a5jA12 VAL 57 H 0.04 0.02 0.01 -0.55 8.24 7.76 1a5jA12 VAL 57 HA 0.07 0.18 0.55 -0.75 4.13 4.19 1a5jA12 VAL 57 HB 0.09 -0.16 0.08 -0.04 2.12 2.09 1a5jA12 VAL 57 HG13 0.17 0.06 -0.33 -0.04 0.97 0.82 1a5jA12 VAL 57 HG23 0.11 0.00 -0.07 -0.04 0.95 0.95 1a5jA12 LYS 58 H 0.07 -0.07 0.02 -0.55 8.42 7.90 1a5jA12 LYS 58 HA 0.04 0.03 0.38 -0.75 4.32 4.01 1a5jA12 LYS 58 HB2 0.03 -0.10 -0.16 -0.04 1.87 1.60 1a5jA12 LYS 58 HB3 0.02 0.09 -0.00 -0.04 1.79 1.86 1a5jA12 LYS 58 HG2 0.02 0.06 0.16 -0.04 1.46 1.66 1a5jA12 LYS 58 HG3 0.03 -0.08 0.08 -0.04 1.46 1.46 1a5jA12 LYS 58 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1a5jA12 LYS 58 HD3 0.02 0.05 0.02 -0.04 1.68 1.72 1a5jA12 LYS 58 HE2 0.01 0.03 0.07 -0.04 2.99 3.06 1a5jA12 LYS 58 HE3 0.01 0.03 0.04 -0.04 2.99 3.02 1a5jA12 LYS 59 H 0.01 -0.03 0.14 -0.55 8.42 7.98 1a5jA12 LYS 59 HA -0.00 -0.03 0.34 -0.75 4.32 3.87 1a5jA12 LYS 59 HB2 0.01 0.22 -0.39 -0.04 1.87 1.66 1a5jA12 LYS 59 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 1a5jA12 LYS 59 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1a5jA12 LYS 59 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1a5jA12 LYS 59 HD2 -0.01 -0.08 0.15 -0.04 1.69 1.71 1a5jA12 LYS 59 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.69 1a5jA12 LYS 59 HE2 -0.00 0.04 0.04 -0.04 2.99 3.02 1a5jA12 LYS 59 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 1a5jA12 SER 60 H -0.02 0.10 0.11 -0.55 8.46 8.10 1a5jA12 SER 60 HA -0.06 0.04 0.42 -0.75 4.49 4.13 1a5jA12 SER 60 HB2 -0.06 0.01 0.12 -0.04 3.95 3.98 1a5jA12 SER 60 HB3 -0.04 -0.04 0.15 -0.04 3.93 3.97 1a5jA12 SER 61 H -0.08 0.63 0.33 -0.55 8.46 8.80 1a5jA12 SER 61 HA -0.26 -0.03 0.31 -0.75 4.49 3.75 1a5jA12 SER 61 HB2 -0.05 -0.14 0.16 -0.04 3.95 3.87 1a5jA12 SER 61 HB3 -0.04 0.15 -0.40 -0.04 3.93 3.61 1a5jA12 TRP 62 H -0.01 0.09 0.08 -0.55 7.97 7.58 1a5jA12 TRP 62 HA -0.06 0.05 0.36 -0.75 4.62 4.21 1a5jA12 TRP 62 HB2 -0.15 0.04 0.05 -0.04 3.23 3.13 1a5jA12 TRP 62 HB3 -0.01 -0.08 0.11 -0.04 3.23 3.21 1a5jA12 TRP 62 HD1 -0.67 0.05 0.05 -0.04 7.22 6.61 1a5jA12 TRP 62 HE1 -0.36 0.04 0.02 -0.04 10.20 9.85 1a5jA12 TRP 62 HE3 0.04 -0.06 -0.06 -0.04 7.59 7.47 1a5jA12 TRP 62 HZ2 0.04 0.16 -0.56 -0.04 7.44 7.04 1a5jA12 TRP 62 HZ3 0.09 0.03 -0.07 -0.04 7.13 7.14 1a5jA12 TRP 62 HH2 0.07 -0.08 -0.13 -0.04 7.19 7.01 1a5jA12 THR 63 H 0.33 0.06 0.12 -0.55 8.28 8.24 1a5jA12 THR 63 HA 0.11 0.21 0.87 -0.75 4.39 4.82 1a5jA12 THR 63 HB 0.09 -0.22 0.18 -0.04 4.32 4.33 1a5jA12 THR 63 HG23 0.04 0.11 -0.04 -0.04 1.22 1.29 1a5jA12 GLU 64 H 0.08 0.20 0.18 -0.55 8.60 8.52 1a5jA12 GLU 64 HA 0.08 0.22 0.64 -0.75 4.29 4.47 1a5jA12 GLU 64 HB2 0.05 -0.01 0.27 -0.04 2.09 2.35 1a5jA12 GLU 64 HB3 0.05 0.09 0.10 -0.04 1.99 2.19 1a5jA12 GLU 64 HG2 0.05 -0.06 0.03 -0.04 2.34 2.32 1a5jA12 GLU 64 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 1a5jA12 GLU 65 H 0.07 0.20 0.16 -0.55 8.60 8.47 1a5jA12 GLU 65 HA 0.07 0.09 0.36 -0.75 4.29 4.06 1a5jA12 GLU 65 HB2 0.07 0.00 0.07 -0.04 2.09 2.19 1a5jA12 GLU 65 HB3 0.06 0.09 0.07 -0.04 1.99 2.17 1a5jA12 GLU 65 HG2 0.05 -0.01 0.10 -0.04 2.34 2.43 1a5jA12 GLU 65 HG3 0.05 -0.00 0.11 -0.04 2.34 2.45 1a5jA12 GLU 66 H 0.13 -0.09 -0.81 -0.55 8.60 7.28 1a5jA12 GLU 66 HA 0.16 0.16 0.40 -0.75 4.29 4.26 1a5jA12 GLU 66 HB2 0.25 -0.24 -0.03 -0.04 2.09 2.04 1a5jA12 GLU 66 HB3 0.40 0.08 -0.04 -0.04 1.99 2.38 1a5jA12 GLU 66 HG2 0.14 0.09 -0.07 -0.04 2.34 2.46 1a5jA12 GLU 66 HG3 0.12 -0.08 -0.05 -0.04 2.34 2.30 1a5jA12 ASP 67 H 0.16 0.35 -0.19 -0.55 8.40 8.17 1a5jA12 ASP 67 HA 0.11 0.02 0.39 -0.75 4.63 4.40 1a5jA12 ASP 67 HB2 0.12 0.28 0.37 -0.04 2.71 3.44 1a5jA12 ASP 67 HB3 0.07 -0.04 0.13 -0.04 2.70 2.82 1a5jA12 ARG 68 H 0.10 0.38 -0.12 -0.55 8.46 8.27 1a5jA12 ARG 68 HA 0.17 0.04 0.38 -0.75 4.34 4.18 1a5jA12 ARG 68 HB2 0.10 0.04 0.14 -0.04 1.90 2.13 1a5jA12 ARG 68 HB3 0.13 0.02 -0.02 -0.04 1.80 1.89 1a5jA12 ARG 68 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 1a5jA12 ARG 68 HG3 0.05 -0.02 -0.04 -0.04 1.67 1.62 1a5jA12 ARG 68 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1a5jA12 ARG 68 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 1a5jA12 ILE 69 H 0.11 0.52 -0.03 -0.55 8.25 8.30 1a5jA12 ILE 69 HA 0.09 -0.02 0.30 -0.75 4.18 3.79 1a5jA12 ILE 69 HB 0.12 0.08 0.12 -0.04 1.89 2.16 1a5jA12 ILE 69 HG12 0.07 -0.04 0.06 -0.04 1.49 1.54 1a5jA12 ILE 69 HG13 0.09 0.07 0.18 -0.04 1.21 1.51 1a5jA12 ILE 69 HG23 0.08 -0.00 -0.09 -0.04 0.93 0.87 1a5jA12 ILE 69 HD13 0.08 -0.05 -0.10 -0.04 0.88 0.78 1a5jA12 ILE 70 H 0.13 0.30 -0.90 -0.55 8.25 7.24 1a5jA12 ILE 70 HA 0.06 -0.02 0.47 -0.75 4.18 3.94 1a5jA12 ILE 70 HB 0.11 0.22 0.25 -0.04 1.89 2.42 1a5jA12 ILE 70 HG12 0.12 0.01 0.03 -0.04 1.49 1.60 1a5jA12 ILE 70 HG13 0.00 -0.03 0.04 -0.04 1.21 1.18 1a5jA12 ILE 70 HG23 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1a5jA12 ILE 70 HD13 -0.05 -0.05 -0.05 -0.04 0.88 0.69 1a5jA12 PHE 71 H 0.34 0.51 0.25 -0.55 8.34 8.89 1a5jA12 PHE 71 HA 0.43 0.02 0.39 -0.75 4.62 4.71 1a5jA12 PHE 71 HB2 0.22 0.01 0.14 -0.04 3.15 3.47 1a5jA12 PHE 71 HB3 0.12 -0.02 0.25 -0.04 3.06 3.37 1a5jA12 PHE 71 HD2 0.15 -0.02 -0.06 -0.04 7.28 7.31 1a5jA12 PHE 71 HE2 0.07 -0.00 -0.06 -0.04 7.38 7.34 1a5jA12 PHE 71 HZ 0.06 0.00 -0.05 -0.04 7.32 7.28 1a5jA12 GLU 72 H 0.31 0.68 -0.09 -0.55 8.60 8.95 1a5jA12 GLU 72 HA -0.10 0.04 0.29 -0.75 4.29 3.76 1a5jA12 GLU 72 HB2 0.08 -0.01 -0.04 -0.04 2.09 2.08 1a5jA12 GLU 72 HB3 0.19 -0.07 -0.11 -0.04 1.99 1.96 1a5jA12 GLU 72 HG2 0.08 0.08 -0.06 -0.04 2.34 2.40 1a5jA12 GLU 72 HG3 0.02 0.05 -0.34 -0.04 2.34 2.03 1a5jA12 ALA 73 H 0.02 0.55 -0.33 -0.55 8.40 8.10 1a5jA12 ALA 73 HA -0.07 -0.02 0.44 -0.75 4.34 3.95 1a5jA12 ALA 73 HB3 -0.03 0.00 0.21 -0.04 1.41 1.55 1a5jA12 HIS 74 H -0.07 0.77 -0.10 -0.55 8.41 8.46 1a5jA12 HIS 74 HA -0.41 -0.01 0.55 -0.75 4.63 4.01 1a5jA12 HIS 74 HB2 -0.58 0.07 0.12 -0.04 3.26 2.83 1a5jA12 HIS 74 HB3 -0.22 0.08 0.07 -0.04 3.20 3.09 1a5jA12 HIS 74 HD2 -1.64 -0.11 0.11 -0.04 6.97 5.28 1a5jA12 HIS 74 HE1 0.25 -0.02 -0.05 -0.04 7.75 7.89 1a5jA12 LYS 75 H -0.19 0.37 -0.83 -0.55 8.42 7.22 1a5jA12 LYS 75 HA -0.17 0.11 0.75 -0.75 4.32 4.26 1a5jA12 LYS 75 HB2 -0.23 -0.08 0.08 -0.04 1.87 1.59 1a5jA12 LYS 75 HB3 -0.48 0.08 0.03 -0.04 1.79 1.38 1a5jA12 LYS 75 HG2 -0.12 0.32 -0.10 -0.04 1.46 1.51 1a5jA12 LYS 75 HG3 -0.10 -0.07 0.05 -0.04 1.46 1.30 1a5jA12 LYS 75 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.48 1a5jA12 LYS 75 HD3 -0.13 -0.09 -0.02 -0.04 1.68 1.41 1a5jA12 LYS 75 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.91 1a5jA12 LYS 75 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1a5jA12 VAL 76 H -0.18 0.35 -0.31 -0.55 8.24 7.55 1a5jA12 VAL 76 HA -0.10 0.17 0.95 -0.75 4.13 4.40 1a5jA12 VAL 76 HB -0.10 -0.03 0.17 -0.04 2.12 2.12 1a5jA12 VAL 76 HG13 -0.06 -0.03 -0.00 -0.04 0.97 0.84 1a5jA12 VAL 76 HG23 -0.06 -0.05 -0.25 -0.04 0.95 0.55 1a5jA12 LEU 77 H -0.21 0.63 0.25 -0.55 8.37 8.49 1a5jA12 LEU 77 HA -0.16 0.21 0.92 -0.75 4.35 4.56 1a5jA12 LEU 77 HB2 -0.27 -0.21 0.13 -0.04 1.64 1.25 1a5jA12 LEU 77 HB3 -0.17 -0.02 0.05 -0.04 1.64 1.45 1a5jA12 LEU 77 HG -0.12 -0.03 -0.10 -0.04 1.64 1.34 1a5jA12 LEU 77 HD13 -0.14 0.05 -0.01 -0.04 0.93 0.79 1a5jA12 LEU 77 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.71 1a5jA12 GLY 78 H -0.47 0.18 0.13 -0.55 8.43 7.73 1a5jA12 GLY 78 HA2 -0.73 0.31 0.34 -0.51 4.01 3.41 1a5jA12 GLY 78 HA3 -0.48 0.06 0.65 -0.51 4.01 3.73 1a5jA12 ASN 79 H -0.58 0.24 0.10 -0.55 8.53 7.74 1a5jA12 ASN 79 HA -2.00 0.24 0.67 -0.75 4.76 2.92 1a5jA12 ASN 79 HB2 -0.48 -0.06 0.22 -0.04 2.88 2.52 1a5jA12 ASN 79 HB3 -0.18 0.09 0.15 -0.04 2.79 2.81 1a5jA12 ASN 79 HD21 0.09 0.04 0.04 -0.04 7.03 7.15 1a5jA12 ASN 79 HD22 -0.04 0.06 0.04 -0.04 7.74 7.75 1a5jA12 ARG 80 H -0.68 0.14 -0.78 -0.55 8.46 6.58 1a5jA12 ARG 80 HA -0.34 0.13 0.43 -0.75 4.34 3.81 1a5jA12 ARG 80 HB2 -0.31 0.05 0.02 -0.04 1.90 1.61 1a5jA12 ARG 80 HB3 -0.19 -0.10 0.19 -0.04 1.80 1.66 1a5jA12 ARG 80 HG2 -0.14 0.06 -0.01 -0.04 1.67 1.55 1a5jA12 ARG 80 HG3 -0.19 0.01 -0.01 -0.04 1.67 1.44 1a5jA12 ARG 80 HD2 -0.22 0.01 -0.10 -0.04 3.22 2.87 1a5jA12 ARG 80 HD3 -0.25 -0.03 -0.14 -0.04 3.22 2.76 1a5jA12 TRP 81 H -0.83 0.96 -0.03 -0.55 7.97 7.52 1a5jA12 TRP 81 HA -0.06 0.10 0.35 -0.75 4.62 4.26 1a5jA12 TRP 81 HB2 0.01 -0.05 0.07 -0.04 3.23 3.21 1a5jA12 TRP 81 HB3 0.01 -0.06 0.20 -0.04 3.23 3.33 1a5jA12 TRP 81 HD1 0.00 -0.06 0.10 -0.04 7.22 7.22 1a5jA12 TRP 81 HE1 0.02 0.02 0.10 -0.04 10.20 10.29 1a5jA12 TRP 81 HE3 -0.22 -0.09 -0.09 -0.04 7.59 7.14 1a5jA12 TRP 81 HZ2 -0.08 0.03 0.04 -0.04 7.44 7.39 1a5jA12 TRP 81 HZ3 -1.32 0.05 -0.08 -0.04 7.13 5.74 1a5jA12 TRP 81 HH2 -4.06 0.08 -0.02 -0.04 7.19 3.15 1a5jA12 ALA 82 H 0.07 0.17 -0.27 -0.55 8.40 7.81 1a5jA12 ALA 82 HA 0.10 -0.01 0.39 -0.75 4.34 4.06 1a5jA12 ALA 82 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1a5jA12 GLU 83 H -0.03 0.55 -0.47 -0.55 8.60 8.11 1a5jA12 GLU 83 HA 0.00 0.19 0.85 -0.75 4.29 4.58 1a5jA12 GLU 83 HB2 -0.04 0.04 0.04 -0.04 2.09 2.09 1a5jA12 GLU 83 HB3 -0.07 -0.11 0.03 -0.04 1.99 1.80 1a5jA12 GLU 83 HG2 -0.13 -0.09 -0.02 -0.04 2.34 2.06 1a5jA12 GLU 83 HG3 -0.10 0.16 -0.09 -0.04 2.34 2.27 1a5jA12 ILE 84 H 0.02 0.40 0.11 -0.55 8.25 8.24 1a5jA12 ILE 84 HA 0.02 0.10 0.37 -0.75 4.18 3.92 1a5jA12 ILE 84 HB 0.24 -0.08 0.16 -0.04 1.89 2.17 1a5jA12 ILE 84 HG12 -0.14 0.10 -0.29 -0.04 1.49 1.12 1a5jA12 ILE 84 HG13 -0.04 -0.05 -0.26 -0.04 1.21 0.82 1a5jA12 ILE 84 HG23 0.13 0.02 -0.06 -0.04 0.93 0.98 1a5jA12 ILE 84 HD13 -0.11 0.04 -0.08 -0.04 0.88 0.70 1a5jA12 ALA 85 H 0.15 0.49 -0.16 -0.55 8.40 8.34 1a5jA12 ALA 85 HA 0.18 -0.00 0.39 -0.75 4.34 4.15 1a5jA12 ALA 85 HB3 0.15 0.04 -0.24 -0.04 1.41 1.31 1a5jA12 LYS 86 H 0.07 0.05 -0.54 -0.55 8.42 7.44 1a5jA12 LYS 86 HA 0.04 -0.00 0.23 -0.75 4.32 3.83 1a5jA12 LYS 86 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 1a5jA12 LYS 86 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.74 1a5jA12 LYS 86 HG2 0.03 -0.06 0.07 -0.04 1.46 1.45 1a5jA12 LYS 86 HG3 0.02 0.23 0.21 -0.04 1.46 1.89 1a5jA12 LYS 86 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1a5jA12 LYS 86 HD3 0.01 0.01 0.03 -0.04 1.68 1.70 1a5jA12 LYS 86 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1a5jA12 LYS 86 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1a5jA12 LEU 87 H 0.06 0.24 -0.90 -0.55 8.37 7.23 1a5jA12 LEU 87 HA 0.04 0.02 0.49 -0.75 4.35 4.14 1a5jA12 LEU 87 HB2 0.06 0.32 0.16 -0.04 1.64 2.14 1a5jA12 LEU 87 HB3 0.06 -0.10 -0.02 -0.04 1.64 1.54 1a5jA12 LEU 87 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 1a5jA12 LEU 87 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1a5jA12 LEU 87 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1a5jA12 LEU 88 H 0.10 0.22 0.01 -0.55 8.37 8.15 1a5jA12 LEU 88 HA 0.07 0.15 0.81 -0.75 4.35 4.63 1a5jA12 LEU 88 HB2 0.17 -0.05 0.18 -0.04 1.64 1.90 1a5jA12 LEU 88 HB3 0.12 -0.07 -0.01 -0.04 1.64 1.64 1a5jA12 LEU 88 HG 0.23 -0.10 -0.01 -0.04 1.64 1.71 1a5jA12 LEU 88 HD13 0.10 0.01 -0.15 -0.04 0.93 0.86 1a5jA12 LEU 88 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.93 1a5jA12 PRO 89 HA 0.03 0.11 0.48 -0.51 4.44 4.55 1a5jA12 PRO 89 HB2 0.01 -0.03 0.15 -0.04 2.28 2.37 1a5jA12 PRO 89 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1a5jA12 PRO 89 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 1a5jA12 PRO 89 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 1a5jA12 PRO 89 HD2 0.04 -0.04 0.19 -0.04 3.68 3.83 1a5jA12 PRO 89 HD3 0.04 0.50 0.34 -0.04 3.65 4.49 1a5jA12 GLY 90 H 0.02 0.44 0.14 -0.55 8.43 8.49 1a5jA12 GLY 90 HA2 -0.02 0.00 0.32 -0.51 4.01 3.81 1a5jA12 GLY 90 HA3 -0.03 0.07 0.45 -0.51 4.01 4.00 1a5jA12 ARG 91 H 0.01 0.20 -0.02 -0.55 8.46 8.10 1a5jA12 ARG 91 HA -0.08 0.10 0.65 -0.75 4.34 4.26 1a5jA12 ARG 91 HB2 0.15 0.06 0.09 -0.04 1.90 2.16 1a5jA12 ARG 91 HB3 0.15 -0.04 0.05 -0.04 1.80 1.92 1a5jA12 ARG 91 HG2 -0.26 0.00 -0.11 -0.04 1.67 1.26 1a5jA12 ARG 91 HG3 -0.65 -0.01 -0.06 -0.04 1.67 0.91 1a5jA12 ARG 91 HD2 -0.80 -0.07 -0.04 -0.04 3.22 2.27 1a5jA12 ARG 91 HD3 -0.35 0.04 -0.04 -0.04 3.22 2.83 1a5jA12 THR 92 H 0.05 0.03 0.13 -0.55 8.28 7.94 1a5jA12 THR 92 HA 0.09 0.34 0.84 -0.75 4.39 4.90 1a5jA12 THR 92 HB 0.06 -0.14 0.18 -0.04 4.32 4.39 1a5jA12 THR 92 HG23 0.02 0.07 -0.11 -0.04 1.22 1.16 1a5jA12 ASP 93 H 0.11 0.21 0.12 -0.55 8.40 8.29 1a5jA12 ASP 93 HA 0.25 0.21 0.39 -0.75 4.63 4.72 1a5jA12 ASP 93 HB2 0.23 0.05 -0.07 -0.04 2.71 2.88 1a5jA12 ASP 93 HB3 0.19 0.02 -0.27 -0.04 2.70 2.59 1a5jA12 ASN 94 H 0.09 0.17 0.07 -0.55 8.53 8.31 1a5jA12 ASN 94 HA 0.03 0.08 0.28 -0.75 4.76 4.39 1a5jA12 ASN 94 HB2 0.04 0.10 -0.06 -0.04 2.88 2.92 1a5jA12 ASN 94 HB3 0.04 0.07 0.10 -0.04 2.79 2.96 1a5jA12 ASN 94 HD21 0.05 0.06 0.06 -0.04 7.03 7.16 1a5jA12 ASN 94 HD22 0.04 0.05 0.04 -0.04 7.74 7.84 1a5jA12 ALA 95 H 0.12 -0.12 -1.06 -0.55 8.40 6.80 1a5jA12 ALA 95 HA 0.16 0.13 0.41 -0.75 4.34 4.29 1a5jA12 ALA 95 HB3 0.13 -0.02 0.01 -0.04 1.41 1.49 1a5jA12 VAL 96 H 0.35 0.42 0.08 -0.55 8.24 8.55 1a5jA12 VAL 96 HA -0.03 0.03 0.37 -0.75 4.13 3.75 1a5jA12 VAL 96 HB 0.26 -0.08 0.25 -0.04 2.12 2.51 1a5jA12 VAL 96 HG13 0.06 0.00 -0.11 -0.04 0.97 0.88 1a5jA12 VAL 96 HG23 0.42 0.04 -0.00 -0.04 0.95 1.36 1a5jA12 LYS 97 H -0.23 0.48 0.03 -0.55 8.42 8.14 1a5jA12 LYS 97 HA -2.84 0.01 0.32 -0.75 4.32 1.06 1a5jA12 LYS 97 HB2 -0.71 -0.12 -0.00 -0.04 1.87 0.99 1a5jA12 LYS 97 HB3 -0.28 -0.02 -0.08 -0.04 1.79 1.38 1a5jA12 LYS 97 HG2 -0.29 0.07 -0.21 -0.04 1.46 0.98 1a5jA12 LYS 97 HG3 -0.70 0.00 0.03 -0.04 1.46 0.76 1a5jA12 LYS 97 HD2 0.17 0.04 -0.01 -0.04 1.69 1.85 1a5jA12 LYS 97 HD3 0.32 -0.07 -0.01 -0.04 1.68 1.87 1a5jA12 LYS 97 HE2 0.08 -0.08 -0.04 -0.04 2.99 2.90 1a5jA12 LYS 97 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 1a5jA12 ASN 98 H -0.13 0.38 -0.38 -0.55 8.53 7.85 1a5jA12 ASN 98 HA -0.07 -0.01 0.36 -0.75 4.76 4.28 1a5jA12 ASN 98 HB2 0.02 0.21 0.22 -0.04 2.88 3.29 1a5jA12 ASN 98 HB3 0.12 0.04 0.17 -0.04 2.79 3.08 1a5jA12 ASN 98 HD21 0.04 0.02 -0.09 -0.04 7.03 6.95 1a5jA12 ASN 98 HD22 0.08 -0.02 -0.35 -0.04 7.74 7.41 1a5jA12 HIS 99 H 0.20 0.81 0.08 -0.55 8.41 8.96 1a5jA12 HIS 99 HA 0.04 -0.06 0.36 -0.75 4.63 4.21 1a5jA12 HIS 99 HB2 0.46 0.01 0.11 -0.04 3.26 3.80 1a5jA12 HIS 99 HB3 -0.54 0.07 0.17 -0.04 3.20 2.85 1a5jA12 HIS 99 HD2 -0.09 -0.04 0.17 -0.04 6.97 6.95 1a5jA12 HIS 99 HE1 -0.49 -0.03 0.01 -0.04 7.75 7.19 1a5jA12 TRP 100 H -0.19 0.53 -0.86 -0.55 7.97 6.90 1a5jA12 TRP 100 HA -0.47 -0.02 0.40 -0.75 4.62 3.78 1a5jA12 TRP 100 HB2 -1.17 -0.04 0.08 -0.04 3.23 2.07 1a5jA12 TRP 100 HB3 -0.56 0.01 0.22 -0.04 3.23 2.86 1a5jA12 TRP 100 HD1 0.10 -0.03 -0.03 -0.04 7.22 7.21 1a5jA12 TRP 100 HE1 -0.04 -0.03 -0.02 -0.04 10.20 10.06 1a5jA12 TRP 100 HE3 -0.40 -0.05 -0.06 -0.04 7.59 7.04 1a5jA12 TRP 100 HZ2 -0.19 0.00 -0.01 -0.04 7.44 7.20 1a5jA12 TRP 100 HZ3 -0.07 -0.08 -0.04 -0.04 7.13 6.90 1a5jA12 TRP 100 HH2 0.11 -0.05 0.03 -0.04 7.19 7.24 1a5jA12 ASN 101 H -0.06 0.32 0.13 -0.55 8.53 8.38 1a5jA12 ASN 101 HA -0.17 0.02 0.26 -0.75 4.76 4.12 1a5jA12 ASN 101 HB2 -0.03 0.02 0.07 -0.04 2.88 2.90 1a5jA12 ASN 101 HB3 -0.04 -0.01 0.10 -0.04 2.79 2.80 1a5jA12 ASN 101 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1a5jA12 ASN 101 HD22 0.11 -0.06 0.01 -0.04 7.74 7.76 1a5jA12 SER 102 H -0.09 0.19 -1.13 -0.55 8.46 6.88 1a5jA12 SER 102 HA -0.00 0.04 0.39 -0.75 4.49 4.17 1a5jA12 SER 102 HB2 0.13 0.04 0.24 -0.04 3.95 4.32 1a5jA12 SER 102 HB3 0.14 -0.04 -0.02 -0.04 3.93 3.97 1a5jA12 THR 103 H -0.09 0.28 0.18 -0.55 8.28 8.10 1a5jA12 THR 103 HA -0.09 0.24 0.86 -0.75 4.39 4.65 1a5jA12 THR 103 HB 0.08 -0.04 0.05 -0.04 4.32 4.37 1a5jA12 THR 103 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1a5jA12 ILE 104 H -0.38 0.39 0.21 -0.55 8.25 7.92 1a5jA12 ILE 104 HA -0.43 0.08 0.72 -0.75 4.18 3.79 1a5jA12 ILE 104 HB -0.73 0.01 0.27 -0.04 1.89 1.40 1a5jA12 ILE 104 HG12 -0.55 -0.06 -0.03 -0.04 1.49 0.80 1a5jA12 ILE 104 HG13 -0.90 0.10 0.16 -0.04 1.21 0.54 1a5jA12 ILE 104 HG23 -0.68 -0.03 0.10 -0.04 0.93 0.28 1a5jA12 ILE 104 HD13 -0.93 -0.05 -0.13 -0.04 0.88 -0.27 1a5jA12 LYS 105 H -0.31 0.20 -1.02 -0.55 8.42 6.74 1a5jA12 LYS 105 HA -0.44 0.02 0.57 -0.75 4.32 3.71 1a5jA12 LYS 105 HB2 -0.27 0.07 -0.14 -0.04 1.87 1.49 1a5jA12 LYS 105 HB3 -0.21 -0.05 -0.19 -0.04 1.79 1.30 1a5jA12 LYS 105 HG2 -0.90 0.21 -0.88 -0.04 1.46 -0.14 1a5jA12 LYS 105 HG3 -0.30 -0.12 -0.34 -0.04 1.46 0.67 1a5jA12 LYS 105 HD2 -0.34 -0.14 0.02 -0.04 1.69 1.19 1a5jA12 LYS 105 HD3 -1.00 0.21 0.14 -0.04 1.68 0.99 1a5jA12 LYS 105 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1a5jA12 LYS 105 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1a5jA12 ARG 106 H -0.21 0.16 -0.03 -0.55 8.46 7.82 1a5jA12 ARG 106 HA -0.11 0.14 0.38 -0.75 4.34 4.00 1a5jA12 ARG 106 HB2 -0.07 0.03 -0.04 -0.04 1.90 1.78 1a5jA12 ARG 106 HB3 -0.10 0.06 0.06 -0.04 1.80 1.78 1a5jA12 ARG 106 HG2 -0.09 0.06 0.03 -0.04 1.67 1.62 1a5jA12 ARG 106 HG3 -0.12 -0.17 0.13 -0.04 1.67 1.47 1a5jA12 ARG 106 HD2 -0.05 0.04 -0.16 -0.04 3.22 3.01 1a5jA12 ARG 106 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 1a5jA12 LYS 107 H -0.09 0.09 -0.15 -0.55 8.42 7.71 1a5jA12 LYS 107 HA -0.04 0.10 0.40 -0.75 4.32 4.02 1a5jA12 LYS 107 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 1a5jA12 LYS 107 HB3 -0.03 0.03 0.17 -0.04 1.79 1.92 1a5jA12 LYS 107 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 1a5jA12 LYS 107 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1a5jA12 LYS 107 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1a5jA12 LYS 107 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 1a5jA12 LYS 107 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1a5jA12 LYS 107 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1a5jA12 VAL 108 H -0.06 0.67 -0.15 -0.55 8.24 8.16 1a5jA12 VAL 108 HA -0.03 0.06 0.59 -0.75 4.13 3.99 1a5jA12 VAL 108 HB -0.10 0.20 -0.29 -0.04 2.12 1.89 1a5jA12 VAL 108 HG13 -0.05 0.06 -0.08 -0.04 0.97 0.86 1a5jA12 VAL 108 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.87 1a5jA12 ASP 109 H -0.06 0.36 0.14 -0.55 8.40 8.30 1a5jA12 ASP 109 HA -0.03 0.14 0.68 -0.75 4.63 4.67 1a5jA12 ASP 109 HB2 -0.04 0.11 0.16 -0.04 2.71 2.89 1a5jA12 ASP 109 HB3 -0.05 0.03 0.23 -0.04 2.70 2.87 1a5jA12 THR 110 H -0.02 0.31 -0.80 -0.55 8.28 7.22 1a5jA12 THR 110 HA -0.02 0.07 0.12 -0.75 4.39 3.80 1a5jA12 THR 110 HB -0.02 0.01 -0.05 -0.04 4.32 4.22 1a5jA12 THR 110 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18