============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 29.971 76.174 18.988 -99.200 -91.000 TYR 14 0.840 25.916 73.638 24.100 -99.200 -91.000 TYR 16 0.840 18.643 82.088 26.267 -99.200 -91.000 HIS 23 0.900 24.966 91.500 31.376 -99.200 -91.000 PHE 39 1.000 33.776 85.639 19.742 -99.200 -91.000 PHE 44 1.000 36.717 74.374 16.712 -99.200 -91.000 HIS 56 0.900 51.286 69.223 10.573 -99.200 -91.000 TYR 57 0.840 54.847 76.064 12.538 -99.200 -91.000 HIS 83 0.900 41.322 87.920 33.290 -99.200 -91.000 TYR 95 0.840 38.151 65.315 31.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aoiD1 LYS 24 HA -0.00 -0.05 0.14 -0.75 4.32 3.66 1aoiD1 LYS 24 HB2 -0.00 0.01 0.03 -0.04 1.87 1.87 1aoiD1 LYS 24 HB3 -0.00 -0.15 0.18 -0.04 1.79 1.78 1aoiD1 LYS 24 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1aoiD1 LYS 24 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 1aoiD1 LYS 24 HD2 -0.00 0.00 0.03 -0.04 1.69 1.67 1aoiD1 LYS 24 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1aoiD1 LYS 24 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1aoiD1 LYS 24 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1aoiD1 LYS 25 H -0.00 0.14 0.13 -0.55 8.42 8.13 1aoiD1 LYS 25 HA -0.00 0.22 0.76 -0.75 4.32 4.54 1aoiD1 LYS 25 HB2 -0.00 -0.03 -0.10 -0.04 1.87 1.70 1aoiD1 LYS 25 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.76 1aoiD1 LYS 25 HG2 -0.00 0.16 -0.21 -0.04 1.46 1.37 1aoiD1 LYS 25 HG3 -0.00 -0.09 -0.44 -0.04 1.46 0.89 1aoiD1 LYS 25 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1aoiD1 LYS 25 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1aoiD1 LYS 25 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1aoiD1 LYS 25 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1aoiD1 ARG 26 H -0.00 0.20 0.07 -0.55 8.46 8.18 1aoiD1 ARG 26 HA -0.00 0.16 0.77 -0.75 4.34 4.51 1aoiD1 ARG 26 HB2 -0.00 0.04 0.04 -0.04 1.90 1.93 1aoiD1 ARG 26 HB3 -0.00 -0.01 0.22 -0.04 1.80 1.97 1aoiD1 ARG 26 HG2 -0.00 -0.01 -0.15 -0.04 1.67 1.46 1aoiD1 ARG 26 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.64 1aoiD1 ARG 26 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1aoiD1 ARG 26 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1aoiD1 ARG 27 H -0.00 0.25 -0.02 -0.55 8.46 8.13 1aoiD1 ARG 27 HA -0.00 0.11 0.89 -0.75 4.34 4.59 1aoiD1 ARG 27 HB2 -0.00 0.00 0.16 -0.04 1.90 2.02 1aoiD1 ARG 27 HB3 -0.00 0.09 0.04 -0.04 1.80 1.89 1aoiD1 ARG 27 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.51 1aoiD1 ARG 27 HG3 -0.00 -0.10 -0.27 -0.04 1.67 1.26 1aoiD1 ARG 27 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1aoiD1 ARG 27 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 1aoiD1 LYS 28 H -0.00 0.16 0.09 -0.55 8.42 8.12 1aoiD1 LYS 28 HA -0.01 0.10 0.45 -0.75 4.32 4.11 1aoiD1 LYS 28 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 1aoiD1 LYS 28 HB3 -0.01 -0.33 0.20 -0.04 1.79 1.61 1aoiD1 LYS 28 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1aoiD1 LYS 28 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.43 1aoiD1 LYS 28 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1aoiD1 LYS 28 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1aoiD1 LYS 28 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1aoiD1 LYS 28 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 1aoiD1 THR 29 H -0.01 -0.00 0.08 -0.55 8.28 7.80 1aoiD1 THR 29 HA -0.01 0.17 0.57 -0.75 4.39 4.36 1aoiD1 THR 29 HB -0.01 -0.05 -0.03 -0.04 4.32 4.19 1aoiD1 THR 29 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 1aoiD1 ARG 30 H -0.01 0.03 0.12 -0.55 8.46 8.05 1aoiD1 ARG 30 HA -0.01 -0.08 0.44 -0.75 4.34 3.93 1aoiD1 ARG 30 HB2 -0.01 -0.05 -0.02 -0.04 1.90 1.78 1aoiD1 ARG 30 HB3 -0.01 0.15 -0.00 -0.04 1.80 1.89 1aoiD1 ARG 30 HG2 -0.02 0.00 -0.30 -0.04 1.67 1.32 1aoiD1 ARG 30 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.44 1aoiD1 ARG 30 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1aoiD1 ARG 30 HD3 -0.02 0.04 -0.04 -0.04 3.22 3.16 1aoiD1 LYS 31 H -0.02 0.13 0.05 -0.55 8.42 8.03 1aoiD1 LYS 31 HA -0.02 0.17 0.84 -0.75 4.32 4.56 1aoiD1 LYS 31 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 1aoiD1 LYS 31 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 1aoiD1 LYS 31 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 1aoiD1 LYS 31 HG3 -0.01 0.15 -0.71 -0.04 1.46 0.84 1aoiD1 LYS 31 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.52 1aoiD1 LYS 31 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 1aoiD1 LYS 31 HE2 -0.00 0.07 -0.12 -0.04 2.99 2.90 1aoiD1 LYS 31 HE3 -0.01 -0.01 -0.39 -0.04 2.99 2.55 1aoiD1 GLU 32 H -0.04 0.16 0.10 -0.55 8.60 8.27 1aoiD1 GLU 32 HA -0.05 0.01 0.44 -0.75 4.29 3.93 1aoiD1 GLU 32 HB2 -0.12 0.05 0.07 -0.04 2.09 2.05 1aoiD1 GLU 32 HB3 -0.07 0.01 0.11 -0.04 1.99 2.01 1aoiD1 GLU 32 HG2 -0.06 -0.05 0.13 -0.04 2.34 2.31 1aoiD1 GLU 32 HG3 -0.11 0.01 -0.13 -0.04 2.34 2.07 1aoiD1 SER 33 H -0.07 0.21 0.27 -0.55 8.46 8.32 1aoiD1 SER 33 HA -0.02 0.21 0.69 -0.75 4.49 4.61 1aoiD1 SER 33 HB2 0.00 0.22 -0.10 -0.04 3.95 4.04 1aoiD1 SER 33 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1aoiD1 TYR 34 H 0.21 0.20 0.18 -0.55 8.29 8.33 1aoiD1 TYR 34 HA 0.29 0.25 0.85 -0.75 4.56 5.19 1aoiD1 TYR 34 HB2 0.08 0.03 0.05 -0.04 3.06 3.18 1aoiD1 TYR 34 HB3 0.13 -0.02 0.13 -0.04 2.98 3.18 1aoiD1 TYR 34 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.07 1aoiD1 TYR 34 HE2 -0.16 0.03 -0.05 -0.04 6.85 6.63 1aoiD1 ALA 35 H 0.11 0.06 0.04 -0.55 8.40 8.07 1aoiD1 ALA 35 HA 0.12 0.08 0.39 -0.75 4.34 4.17 1aoiD1 ALA 35 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1aoiD1 ILE 36 H -0.12 0.14 -0.14 -0.55 8.25 7.57 1aoiD1 ILE 36 HA -0.07 0.09 0.35 -0.75 4.18 3.80 1aoiD1 ILE 36 HB -0.26 0.07 0.05 -0.04 1.89 1.71 1aoiD1 ILE 36 HG12 -0.64 -0.11 -0.03 -0.04 1.49 0.67 1aoiD1 ILE 36 HG13 -1.45 0.08 -0.17 -0.04 1.21 -0.38 1aoiD1 ILE 36 HG23 -0.17 0.00 0.02 -0.04 0.93 0.75 1aoiD1 ILE 36 HD13 -0.43 0.03 -0.03 -0.04 0.88 0.41 1aoiD1 TYR 37 H -0.15 0.11 -0.40 -0.55 8.29 7.31 1aoiD1 TYR 37 HA 0.08 0.07 0.40 -0.75 4.56 4.36 1aoiD1 TYR 37 HB2 0.16 0.09 0.12 -0.04 3.06 3.39 1aoiD1 TYR 37 HB3 0.10 0.02 0.04 -0.04 2.98 3.10 1aoiD1 TYR 37 HD2 0.06 -0.01 0.03 -0.04 7.15 7.18 1aoiD1 TYR 37 HE2 -0.03 0.05 0.00 -0.04 6.85 6.83 1aoiD1 VAL 38 H 0.22 0.56 0.01 -0.55 8.24 8.47 1aoiD1 VAL 38 HA 0.12 0.03 0.38 -0.75 4.13 3.91 1aoiD1 VAL 38 HB 0.14 0.03 0.14 -0.04 2.12 2.40 1aoiD1 VAL 38 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1aoiD1 VAL 38 HG23 0.15 0.02 -0.09 -0.04 0.95 0.98 1aoiD1 TYR 39 H 0.20 0.70 -0.11 -0.55 8.29 8.53 1aoiD1 TYR 39 HA 0.02 -0.02 0.21 -0.75 4.56 4.02 1aoiD1 TYR 39 HB2 -0.00 0.02 0.09 -0.04 3.06 3.12 1aoiD1 TYR 39 HB3 -0.02 0.10 0.13 -0.04 2.98 3.15 1aoiD1 TYR 39 HD2 -0.00 -0.01 -0.10 -0.04 7.15 7.00 1aoiD1 TYR 39 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1aoiD1 LYS 40 H 0.14 0.57 -0.03 -0.55 8.42 8.54 1aoiD1 LYS 40 HA 0.09 0.00 0.33 -0.75 4.32 3.98 1aoiD1 LYS 40 HB2 0.12 0.06 0.19 -0.04 1.87 2.20 1aoiD1 LYS 40 HB3 0.07 -0.02 0.01 -0.04 1.79 1.82 1aoiD1 LYS 40 HG2 0.07 -0.03 0.05 -0.04 1.46 1.51 1aoiD1 LYS 40 HG3 0.05 0.16 0.07 -0.04 1.46 1.70 1aoiD1 LYS 40 HD2 0.16 -0.02 -0.01 -0.04 1.69 1.78 1aoiD1 LYS 40 HD3 0.08 0.01 -0.01 -0.04 1.68 1.73 1aoiD1 LYS 40 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1aoiD1 LYS 40 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.77 1aoiD1 VAL 41 H 0.07 0.51 -0.09 -0.55 8.24 8.18 1aoiD1 VAL 41 HA 0.01 -0.00 0.37 -0.75 4.13 3.75 1aoiD1 VAL 41 HB 0.04 0.14 0.17 -0.04 2.12 2.43 1aoiD1 VAL 41 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 1aoiD1 VAL 41 HG23 0.07 0.02 0.06 -0.04 0.95 1.05 1aoiD1 LEU 42 H -0.05 0.65 -0.11 -0.55 8.37 8.32 1aoiD1 LEU 42 HA -0.06 -0.08 0.34 -0.75 4.35 3.80 1aoiD1 LEU 42 HB2 -0.12 -0.11 -0.03 -0.04 1.64 1.34 1aoiD1 LEU 42 HB3 -0.38 0.23 0.16 -0.04 1.64 1.61 1aoiD1 LEU 42 HG -0.25 0.16 -0.35 -0.04 1.64 1.16 1aoiD1 LEU 42 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.80 1aoiD1 LEU 42 HD23 -0.29 -0.03 -0.20 -0.04 0.89 0.32 1aoiD1 LYS 43 H -0.17 0.58 -0.19 -0.55 8.42 8.08 1aoiD1 LYS 43 HA -0.10 0.10 0.27 -0.75 4.32 3.83 1aoiD1 LYS 43 HB2 -0.04 0.11 0.12 -0.04 1.87 2.02 1aoiD1 LYS 43 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 1aoiD1 LYS 43 HG2 -0.41 0.01 0.00 -0.04 1.46 1.02 1aoiD1 LYS 43 HG3 0.02 -0.09 0.02 -0.04 1.46 1.37 1aoiD1 LYS 43 HD2 -0.07 0.11 0.11 -0.04 1.69 1.80 1aoiD1 LYS 43 HD3 -0.23 0.00 -0.15 -0.04 1.68 1.26 1aoiD1 LYS 43 HE2 -0.31 -0.11 -0.00 -0.04 2.99 2.52 1aoiD1 LYS 43 HE3 0.07 -0.10 0.01 -0.04 2.99 2.93 1aoiD1 GLN 44 H -0.04 0.33 -0.35 -0.55 8.47 7.85 1aoiD1 GLN 44 HA -0.03 0.03 0.50 -0.75 4.36 4.11 1aoiD1 GLN 44 HB2 -0.03 0.14 0.23 -0.04 2.15 2.45 1aoiD1 GLN 44 HB3 -0.03 -0.07 -0.00 -0.04 2.02 1.87 1aoiD1 GLN 44 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1aoiD1 GLN 44 HG3 0.00 0.13 -0.02 -0.04 2.39 2.46 1aoiD1 GLN 44 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1aoiD1 GLN 44 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1aoiD1 VAL 45 H -0.08 0.41 -0.03 -0.55 8.24 7.99 1aoiD1 VAL 45 HA -0.16 0.07 0.54 -0.75 4.13 3.82 1aoiD1 VAL 45 HB -0.38 -0.06 0.03 -0.04 2.12 1.67 1aoiD1 VAL 45 HG13 -0.09 0.00 0.00 -0.04 0.97 0.84 1aoiD1 VAL 45 HG23 -0.11 0.03 0.07 -0.04 0.95 0.90 1aoiD1 HIS 46 H -0.05 0.50 -0.05 -0.55 8.41 8.27 1aoiD1 HIS 46 HA -0.03 0.13 0.72 -0.75 4.63 4.70 1aoiD1 HIS 46 HB2 -0.05 0.05 0.16 -0.04 3.26 3.38 1aoiD1 HIS 46 HB3 -0.03 -0.10 0.04 -0.04 3.20 3.06 1aoiD1 HIS 46 HD2 -0.02 0.03 0.02 -0.04 6.97 6.96 1aoiD1 HIS 46 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.60 1aoiD1 PRO 47 HA -0.01 0.20 0.41 -0.51 4.44 4.52 1aoiD1 PRO 47 HB2 0.01 -0.07 0.05 -0.04 2.28 2.23 1aoiD1 PRO 47 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1aoiD1 PRO 47 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 1aoiD1 PRO 47 HG3 -0.01 0.23 0.03 -0.04 2.03 2.24 1aoiD1 PRO 47 HD2 0.05 -0.02 0.11 -0.04 3.68 3.77 1aoiD1 PRO 47 HD3 0.01 0.32 -0.04 -0.04 3.65 3.89 1aoiD1 ASP 48 H 0.03 0.06 -0.26 -0.55 8.40 7.68 1aoiD1 ASP 48 HA 0.01 0.24 0.86 -0.75 4.63 4.99 1aoiD1 ASP 48 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1aoiD1 ASP 48 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 1aoiD1 THR 49 H -0.01 0.53 -0.17 -0.55 8.28 8.08 1aoiD1 THR 49 HA -0.02 0.09 0.88 -0.75 4.39 4.58 1aoiD1 THR 49 HB -0.01 0.12 0.06 -0.04 4.32 4.45 1aoiD1 THR 49 HG23 -0.07 0.04 0.04 -0.04 1.22 1.18 1aoiD1 GLY 50 H -0.01 0.06 0.11 -0.55 8.43 8.05 1aoiD1 GLY 50 HA2 0.02 0.27 0.88 -0.51 4.01 4.68 1aoiD1 GLY 50 HA3 0.05 -0.03 0.30 -0.51 4.01 3.81 1aoiD1 ILE 51 H 0.10 0.24 0.08 -0.55 8.25 8.12 1aoiD1 ILE 51 HA 0.02 0.05 0.68 -0.75 4.18 4.18 1aoiD1 ILE 51 HB 0.02 0.19 -0.26 -0.04 1.89 1.79 1aoiD1 ILE 51 HG12 0.05 0.08 -0.18 -0.04 1.49 1.40 1aoiD1 ILE 51 HG13 0.02 -0.05 0.03 -0.04 1.21 1.17 1aoiD1 ILE 51 HG23 0.14 -0.01 -0.08 -0.04 0.93 0.95 1aoiD1 ILE 51 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 1aoiD1 SER 52 H 0.02 0.13 0.14 -0.55 8.46 8.20 1aoiD1 SER 52 HA 0.03 0.17 0.49 -0.75 4.49 4.42 1aoiD1 SER 52 HB2 0.01 0.00 0.19 -0.04 3.95 4.12 1aoiD1 SER 52 HB3 0.01 0.14 0.16 -0.04 3.93 4.20 1aoiD1 SER 53 H 0.02 0.21 0.21 -0.55 8.46 8.35 1aoiD1 SER 53 HA 0.03 0.14 0.46 -0.75 4.49 4.36 1aoiD1 SER 53 HB2 0.01 0.04 0.10 -0.04 3.95 4.07 1aoiD1 SER 53 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 1aoiD1 LYS 54 H 0.02 0.07 -0.11 -0.55 8.42 7.84 1aoiD1 LYS 54 HA 0.02 0.13 0.40 -0.75 4.32 4.12 1aoiD1 LYS 54 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 1aoiD1 LYS 54 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 1aoiD1 LYS 54 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1aoiD1 LYS 54 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1aoiD1 LYS 54 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1aoiD1 LYS 54 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1aoiD1 LYS 54 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1aoiD1 LYS 54 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1aoiD1 ALA 55 H 0.02 0.03 -0.24 -0.55 8.40 7.67 1aoiD1 ALA 55 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1aoiD1 ALA 55 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1aoiD1 MET 56 H 0.04 0.48 -0.28 -0.55 8.47 8.16 1aoiD1 MET 56 HA 0.06 0.02 0.41 -0.75 4.52 4.26 1aoiD1 MET 56 HB2 0.08 0.08 0.04 -0.04 2.15 2.31 1aoiD1 MET 56 HB3 0.05 0.09 0.14 -0.04 2.03 2.27 1aoiD1 MET 56 HG2 0.07 0.00 -0.00 -0.04 2.63 2.66 1aoiD1 MET 56 HG3 0.07 -0.04 -0.18 -0.04 2.56 2.38 1aoiD1 MET 56 HE3 0.17 0.06 -0.02 -0.04 2.10 2.27 1aoiD1 SER 57 H 0.04 0.66 -0.12 -0.55 8.46 8.49 1aoiD1 SER 57 HA 0.05 -0.04 0.37 -0.75 4.49 4.12 1aoiD1 SER 57 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1aoiD1 SER 57 HB3 0.03 0.21 0.22 -0.04 3.93 4.34 1aoiD1 ILE 58 H 0.04 0.46 -0.24 -0.55 8.25 7.96 1aoiD1 ILE 58 HA 0.05 0.00 0.50 -0.75 4.18 3.98 1aoiD1 ILE 58 HB 0.02 0.12 0.22 -0.04 1.89 2.21 1aoiD1 ILE 58 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 1aoiD1 ILE 58 HG13 0.03 0.03 0.04 -0.04 1.21 1.27 1aoiD1 ILE 58 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1aoiD1 ILE 58 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1aoiD1 MET 59 H 0.06 0.62 0.02 -0.55 8.47 8.62 1aoiD1 MET 59 HA 0.11 -0.00 0.38 -0.75 4.52 4.25 1aoiD1 MET 59 HB2 0.08 0.07 0.20 -0.04 2.15 2.46 1aoiD1 MET 59 HB3 0.10 -0.06 0.04 -0.04 2.03 2.07 1aoiD1 MET 59 HG2 0.02 0.10 0.03 -0.04 2.63 2.74 1aoiD1 MET 59 HG3 0.03 -0.01 -0.01 -0.04 2.56 2.53 1aoiD1 MET 59 HE3 0.02 0.00 0.00 -0.04 2.10 2.09 1aoiD1 ASN 60 H 0.09 0.61 -0.34 -0.55 8.53 8.35 1aoiD1 ASN 60 HA 0.12 -0.05 0.43 -0.75 4.76 4.50 1aoiD1 ASN 60 HB2 0.11 0.05 0.11 -0.04 2.88 3.10 1aoiD1 ASN 60 HB3 0.09 0.16 0.11 -0.04 2.79 3.12 1aoiD1 ASN 60 HD21 0.13 0.01 0.06 -0.04 7.03 7.19 1aoiD1 ASN 60 HD22 0.09 0.12 -0.01 -0.04 7.74 7.90 1aoiD1 SER 61 H 0.09 0.54 0.03 -0.55 8.46 8.57 1aoiD1 SER 61 HA 0.06 -0.01 0.44 -0.75 4.49 4.23 1aoiD1 SER 61 HB2 0.08 0.13 0.27 -0.04 3.95 4.39 1aoiD1 SER 61 HB3 0.07 -0.04 0.03 -0.04 3.93 3.95 1aoiD1 PHE 62 H 0.21 0.68 -0.05 -0.55 8.34 8.63 1aoiD1 PHE 62 HA -0.00 -0.01 0.35 -0.75 4.62 4.21 1aoiD1 PHE 62 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.19 1aoiD1 PHE 62 HB3 -0.01 0.14 0.19 -0.04 3.06 3.34 1aoiD1 PHE 62 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 1aoiD1 PHE 62 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1aoiD1 PHE 62 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1aoiD1 VAL 63 H 0.04 0.55 -0.08 -0.55 8.24 8.20 1aoiD1 VAL 63 HA -0.53 -0.01 0.35 -0.75 4.13 3.18 1aoiD1 VAL 63 HB -0.32 0.10 0.18 -0.04 2.12 2.04 1aoiD1 VAL 63 HG13 -1.02 -0.02 -0.13 -0.04 0.97 -0.24 1aoiD1 VAL 63 HG23 -0.07 0.06 0.08 -0.04 0.95 0.98 1aoiD1 ASN 64 H -0.08 0.52 -0.11 -0.55 8.53 8.31 1aoiD1 ASN 64 HA -0.02 -0.01 0.46 -0.75 4.76 4.43 1aoiD1 ASN 64 HB2 0.03 0.13 0.19 -0.04 2.88 3.19 1aoiD1 ASN 64 HB3 0.05 -0.04 0.05 -0.04 2.79 2.81 1aoiD1 ASN 64 HD21 0.19 -0.11 -0.02 -0.04 7.03 7.05 1aoiD1 ASN 64 HD22 0.09 0.05 -0.04 -0.04 7.74 7.79 1aoiD1 ASP 65 H -0.04 0.71 -0.04 -0.55 8.40 8.48 1aoiD1 ASP 65 HA 0.01 -0.03 0.33 -0.75 4.63 4.18 1aoiD1 ASP 65 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1aoiD1 ASP 65 HB3 -0.06 0.12 0.25 -0.04 2.70 2.97 1aoiD1 VAL 66 H -0.28 0.68 0.04 -0.55 8.24 8.14 1aoiD1 VAL 66 HA -0.12 -0.01 0.36 -0.75 4.13 3.61 1aoiD1 VAL 66 HB -0.41 0.09 0.10 -0.04 2.12 1.86 1aoiD1 VAL 66 HG13 -0.15 -0.02 -0.07 -0.04 0.97 0.70 1aoiD1 VAL 66 HG23 -0.60 0.04 0.03 -0.04 0.95 0.38 1aoiD1 PHE 67 H -0.00 0.61 -0.26 -0.55 8.34 8.13 1aoiD1 PHE 67 HA -0.10 -0.05 0.45 -0.75 4.62 4.16 1aoiD1 PHE 67 HB2 -0.13 0.01 0.14 -0.04 3.15 3.12 1aoiD1 PHE 67 HB3 -0.08 0.21 0.29 -0.04 3.06 3.44 1aoiD1 PHE 67 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1aoiD1 PHE 67 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.29 1aoiD1 PHE 67 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 1aoiD1 GLU 68 H 0.13 0.74 0.06 -0.55 8.60 8.99 1aoiD1 GLU 68 HA -0.14 -0.02 0.47 -0.75 4.29 3.84 1aoiD1 GLU 68 HB2 0.03 0.13 0.12 -0.04 2.09 2.33 1aoiD1 GLU 68 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 1aoiD1 GLU 68 HG2 0.12 -0.04 0.03 -0.04 2.34 2.41 1aoiD1 GLU 68 HG3 0.33 -0.02 0.05 -0.04 2.34 2.66 1aoiD1 ARG 69 H -0.07 0.49 -0.28 -0.55 8.46 8.05 1aoiD1 ARG 69 HA -0.06 0.03 0.55 -0.75 4.34 4.11 1aoiD1 ARG 69 HB2 -0.07 0.11 0.20 -0.04 1.90 2.11 1aoiD1 ARG 69 HB3 -0.05 -0.03 0.02 -0.04 1.80 1.71 1aoiD1 ARG 69 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.52 1aoiD1 ARG 69 HG3 -0.03 0.21 -0.08 -0.04 1.67 1.72 1aoiD1 ARG 69 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 1aoiD1 ARG 69 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1aoiD1 ILE 70 H -0.14 0.72 0.05 -0.55 8.25 8.33 1aoiD1 ILE 70 HA -0.10 0.04 0.40 -0.75 4.18 3.76 1aoiD1 ILE 70 HB -0.18 0.13 0.19 -0.04 1.89 1.98 1aoiD1 ILE 70 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.27 1aoiD1 ILE 70 HG13 -0.09 0.06 0.04 -0.04 1.21 1.18 1aoiD1 ILE 70 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 1aoiD1 ILE 70 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1aoiD1 ALA 71 H -0.36 0.76 -0.00 -0.55 8.40 8.25 1aoiD1 ALA 71 HA -0.25 -0.03 0.38 -0.75 4.34 3.68 1aoiD1 ALA 71 HB3 -0.51 0.00 0.08 -0.04 1.41 0.95 1aoiD1 GLY 72 H -0.16 0.44 -0.45 -0.55 8.43 7.71 1aoiD1 GLY 72 HA2 -0.13 -0.02 0.37 -0.51 4.01 3.73 1aoiD1 GLY 72 HA3 -0.10 0.14 0.31 -0.51 4.01 3.84 1aoiD1 GLU 73 H -0.11 0.62 -0.08 -0.55 8.60 8.48 1aoiD1 GLU 73 HA -0.09 0.00 0.42 -0.75 4.29 3.87 1aoiD1 GLU 73 HB2 -0.08 0.11 0.24 -0.04 2.09 2.31 1aoiD1 GLU 73 HB3 -0.06 -0.07 0.04 -0.04 1.99 1.85 1aoiD1 GLU 73 HG2 -0.05 0.15 0.08 -0.04 2.34 2.47 1aoiD1 GLU 73 HG3 -0.04 0.06 0.04 -0.04 2.34 2.36 1aoiD1 ALA 74 H -0.12 0.64 -0.13 -0.55 8.40 8.25 1aoiD1 ALA 74 HA -0.10 -0.07 0.22 -0.75 4.34 3.65 1aoiD1 ALA 74 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 1aoiD1 SER 75 H -0.16 0.66 -0.20 -0.55 8.46 8.21 1aoiD1 SER 75 HA -0.19 -0.05 0.37 -0.75 4.49 3.86 1aoiD1 SER 75 HB2 -0.16 0.02 0.14 -0.04 3.95 3.90 1aoiD1 SER 75 HB3 -0.20 0.16 0.23 -0.04 3.93 4.08 1aoiD1 ARG 76 H -0.27 0.60 0.00 -0.55 8.46 8.24 1aoiD1 ARG 76 HA -0.54 -0.05 0.38 -0.75 4.34 3.38 1aoiD1 ARG 76 HB2 -0.28 0.17 0.21 -0.04 1.90 1.96 1aoiD1 ARG 76 HB3 -0.77 -0.05 -0.02 -0.04 1.80 0.93 1aoiD1 ARG 76 HG2 -0.19 -0.05 0.05 -0.04 1.67 1.45 1aoiD1 ARG 76 HG3 -0.21 -0.02 0.06 -0.04 1.67 1.46 1aoiD1 ARG 76 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1aoiD1 ARG 76 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1aoiD1 LEU 77 H -0.28 0.72 -0.06 -0.55 8.37 8.21 1aoiD1 LEU 77 HA -0.13 -0.01 0.40 -0.75 4.35 3.85 1aoiD1 LEU 77 HB2 -0.09 0.05 -0.01 -0.04 1.64 1.55 1aoiD1 LEU 77 HB3 -0.09 0.06 0.10 -0.04 1.64 1.67 1aoiD1 LEU 77 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 1aoiD1 LEU 77 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 1aoiD1 LEU 77 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1aoiD1 ALA 78 H -0.14 0.64 -0.12 -0.55 8.40 8.23 1aoiD1 ALA 78 HA 0.01 -0.07 0.35 -0.75 4.34 3.87 1aoiD1 ALA 78 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 1aoiD1 HIS 79 H -0.06 0.43 -0.04 -0.55 8.41 8.19 1aoiD1 HIS 79 HA -0.01 0.05 0.65 -0.75 4.63 4.56 1aoiD1 HIS 79 HB2 -0.12 0.06 0.18 -0.04 3.26 3.35 1aoiD1 HIS 79 HB3 0.01 -0.05 0.09 -0.04 3.20 3.21 1aoiD1 HIS 79 HD2 -0.05 0.03 -0.11 -0.04 6.97 6.80 1aoiD1 HIS 79 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 1aoiD1 TYR 80 H -0.10 0.66 -0.04 -0.55 8.29 8.26 1aoiD1 TYR 80 HA 0.03 -0.05 0.25 -0.75 4.56 4.04 1aoiD1 TYR 80 HB2 0.01 0.22 0.15 -0.04 3.06 3.40 1aoiD1 TYR 80 HB3 0.01 -0.09 0.08 -0.04 2.98 2.94 1aoiD1 TYR 80 HD2 0.02 -0.06 -0.02 -0.04 7.15 7.04 1aoiD1 TYR 80 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.73 1aoiD1 ASN 81 H 0.11 0.25 -0.86 -0.55 8.53 7.49 1aoiD1 ASN 81 HA 0.07 0.17 0.96 -0.75 4.76 5.20 1aoiD1 ASN 81 HB2 0.05 0.03 0.06 -0.04 2.88 2.98 1aoiD1 ASN 81 HB3 0.04 -0.07 0.16 -0.04 2.79 2.87 1aoiD1 ASN 81 HD21 0.10 -0.09 -0.09 -0.04 7.03 6.91 1aoiD1 ASN 81 HD22 0.10 0.52 -0.01 -0.04 7.74 8.30 1aoiD1 LYS 82 H 0.06 0.79 0.06 -0.55 8.42 8.78 1aoiD1 LYS 82 HA -0.01 0.01 0.39 -0.75 4.32 3.95 1aoiD1 LYS 82 HB2 0.01 0.09 0.01 -0.04 1.87 1.95 1aoiD1 LYS 82 HB3 -0.01 -0.08 0.19 -0.04 1.79 1.85 1aoiD1 LYS 82 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 1aoiD1 LYS 82 HG3 0.03 0.04 -0.18 -0.04 1.46 1.31 1aoiD1 LYS 82 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1aoiD1 LYS 82 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 1aoiD1 LYS 82 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1aoiD1 LYS 82 HE3 0.02 0.06 -0.04 -0.04 2.99 2.99 1aoiD1 ARG 83 H 0.04 0.67 -0.10 -0.55 8.46 8.52 1aoiD1 ARG 83 HA 0.01 0.06 0.77 -0.75 4.34 4.43 1aoiD1 ARG 83 HB2 0.03 0.12 0.14 -0.04 1.90 2.15 1aoiD1 ARG 83 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.72 1aoiD1 ARG 83 HG2 0.01 -0.08 0.04 -0.04 1.67 1.59 1aoiD1 ARG 83 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1aoiD1 ARG 83 HD2 0.03 0.06 -0.15 -0.04 3.22 3.11 1aoiD1 ARG 83 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 1aoiD1 SER 84 H 0.00 0.09 0.14 -0.55 8.46 8.15 1aoiD1 SER 84 HA 0.02 0.25 0.87 -0.75 4.49 4.88 1aoiD1 SER 84 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 1aoiD1 SER 84 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.87 1aoiD1 THR 85 H 0.01 0.06 0.05 -0.55 8.28 7.85 1aoiD1 THR 85 HA 0.01 0.26 0.98 -0.75 4.39 4.88 1aoiD1 THR 85 HB 0.00 0.04 0.02 -0.04 4.32 4.34 1aoiD1 THR 85 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1aoiD1 ILE 86 H -0.01 0.23 0.06 -0.55 8.25 7.98 1aoiD1 ILE 86 HA -0.02 0.15 0.89 -0.75 4.18 4.44 1aoiD1 ILE 86 HB -0.03 0.00 0.14 -0.04 1.89 1.96 1aoiD1 ILE 86 HG12 -0.05 0.07 -0.15 -0.04 1.49 1.32 1aoiD1 ILE 86 HG13 -0.03 0.01 -0.22 -0.04 1.21 0.93 1aoiD1 ILE 86 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1aoiD1 ILE 86 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.66 1aoiD1 THR 87 H -0.02 0.13 0.06 -0.55 8.28 7.91 1aoiD1 THR 87 HA -0.01 0.33 0.92 -0.75 4.39 4.87 1aoiD1 THR 87 HB -0.00 -0.04 0.17 -0.04 4.32 4.40 1aoiD1 THR 87 HG23 -0.00 0.05 -0.16 -0.04 1.22 1.07 1aoiD1 SER 88 H -0.01 0.25 0.14 -0.55 8.46 8.29 1aoiD1 SER 88 HA -0.03 0.10 0.36 -0.75 4.49 4.16 1aoiD1 SER 88 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 1aoiD1 SER 88 HB3 -0.02 0.07 0.14 -0.04 3.93 4.08 1aoiD1 ARG 89 H -0.01 0.05 -0.38 -0.55 8.46 7.56 1aoiD1 ARG 89 HA -0.01 0.09 0.25 -0.75 4.34 3.92 1aoiD1 ARG 89 HB2 -0.00 0.02 0.04 -0.04 1.90 1.91 1aoiD1 ARG 89 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.74 1aoiD1 ARG 89 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.50 1aoiD1 ARG 89 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1aoiD1 ARG 89 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1aoiD1 ARG 89 HD3 0.00 0.03 -0.04 -0.04 3.22 3.16 1aoiD1 GLU 90 H -0.02 0.17 -0.17 -0.55 8.60 8.03 1aoiD1 GLU 90 HA -0.02 0.10 0.46 -0.75 4.29 4.07 1aoiD1 GLU 90 HB2 -0.05 0.04 0.07 -0.04 2.09 2.10 1aoiD1 GLU 90 HB3 -0.05 0.09 0.10 -0.04 1.99 2.09 1aoiD1 GLU 90 HG2 -0.02 -0.25 0.23 -0.04 2.34 2.25 1aoiD1 GLU 90 HG3 -0.03 0.15 0.17 -0.04 2.34 2.59 1aoiD1 ILE 91 H -0.04 0.38 -0.14 -0.55 8.25 7.90 1aoiD1 ILE 91 HA -0.06 0.01 0.23 -0.75 4.18 3.61 1aoiD1 ILE 91 HB -0.04 0.15 0.12 -0.04 1.89 2.08 1aoiD1 ILE 91 HG12 -0.05 0.15 -0.09 -0.04 1.49 1.46 1aoiD1 ILE 91 HG13 -0.05 -0.01 -0.07 -0.04 1.21 1.04 1aoiD1 ILE 91 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1aoiD1 ILE 91 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 1aoiD1 GLN 92 H -0.02 0.53 -0.20 -0.55 8.47 8.24 1aoiD1 GLN 92 HA -0.02 -0.00 0.34 -0.75 4.36 3.92 1aoiD1 GLN 92 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1aoiD1 GLN 92 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1aoiD1 GLN 92 HG2 -0.01 0.01 -0.17 -0.04 2.40 2.19 1aoiD1 GLN 92 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 1aoiD1 GLN 92 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1aoiD1 GLN 92 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 1aoiD1 THR 93 H -0.02 0.50 -0.05 -0.55 8.28 8.16 1aoiD1 THR 93 HA -0.01 0.04 0.59 -0.75 4.39 4.25 1aoiD1 THR 93 HB -0.00 -0.02 0.06 -0.04 4.32 4.32 1aoiD1 THR 93 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 1aoiD1 ALA 94 H -0.03 0.65 -0.13 -0.55 8.40 8.34 1aoiD1 ALA 94 HA -0.04 -0.00 0.36 -0.75 4.34 3.91 1aoiD1 ALA 94 HB3 -0.07 0.02 0.11 -0.04 1.41 1.44 1aoiD1 VAL 95 H -0.03 0.65 -0.11 -0.55 8.24 8.19 1aoiD1 VAL 95 HA -0.03 -0.05 0.38 -0.75 4.13 3.68 1aoiD1 VAL 95 HB -0.02 0.26 0.18 -0.04 2.12 2.49 1aoiD1 VAL 95 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1aoiD1 VAL 95 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 1aoiD1 ARG 96 H -0.01 0.39 -0.15 -0.55 8.46 8.14 1aoiD1 ARG 96 HA -0.01 0.01 0.48 -0.75 4.34 4.06 1aoiD1 ARG 96 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 1aoiD1 ARG 96 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 1aoiD1 ARG 96 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1aoiD1 ARG 96 HG3 -0.01 -0.05 -0.02 -0.04 1.67 1.55 1aoiD1 ARG 96 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1aoiD1 ARG 96 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1aoiD1 LEU 97 H -0.01 0.61 -0.13 -0.55 8.37 8.30 1aoiD1 LEU 97 HA -0.00 0.01 0.48 -0.75 4.35 4.09 1aoiD1 LEU 97 HB2 -0.01 0.10 0.17 -0.04 1.64 1.85 1aoiD1 LEU 97 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 1aoiD1 LEU 97 HG 0.00 0.02 0.02 -0.04 1.64 1.65 1aoiD1 LEU 97 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1aoiD1 LEU 97 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1aoiD1 LEU 98 H -0.02 0.39 -0.18 -0.55 8.37 8.03 1aoiD1 LEU 98 HA -0.01 0.13 0.83 -0.75 4.35 4.55 1aoiD1 LEU 98 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.56 1aoiD1 LEU 98 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 1aoiD1 LEU 98 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 1aoiD1 LEU 98 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1aoiD1 LEU 98 HD23 -0.04 -0.03 -0.12 -0.04 0.89 0.66 1aoiD1 LEU 99 H -0.01 0.68 0.13 -0.55 8.37 8.62 1aoiD1 LEU 99 HA 0.01 0.12 0.75 -0.75 4.35 4.47 1aoiD1 LEU 99 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1aoiD1 LEU 99 HB3 0.02 -0.10 -0.03 -0.04 1.64 1.49 1aoiD1 LEU 99 HG -0.01 0.09 0.12 -0.04 1.64 1.80 1aoiD1 LEU 99 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1aoiD1 LEU 99 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1aoiD1 PRO 100 HA -0.00 0.16 0.51 -0.51 4.44 4.59 1aoiD1 PRO 100 HB2 0.00 -0.06 0.06 -0.04 2.28 2.24 1aoiD1 PRO 100 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1aoiD1 PRO 100 HG2 0.02 -0.11 0.09 -0.04 2.03 1.99 1aoiD1 PRO 100 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1aoiD1 PRO 100 HD2 0.02 0.04 0.27 -0.04 3.68 3.98 1aoiD1 PRO 100 HD3 0.01 0.29 0.20 -0.04 3.65 4.11 1aoiD1 GLY 101 H -0.01 0.16 0.16 -0.55 8.43 8.19 1aoiD1 GLY 101 HA2 -0.02 0.12 0.37 -0.51 4.01 3.97 1aoiD1 GLY 101 HA3 -0.02 -0.02 0.40 -0.51 4.01 3.86 1aoiD1 GLU 102 H -0.03 0.14 0.08 -0.55 8.60 8.24 1aoiD1 GLU 102 HA -0.14 0.07 0.41 -0.75 4.29 3.88 1aoiD1 GLU 102 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 1aoiD1 GLU 102 HB3 -0.02 0.03 0.06 -0.04 1.99 2.01 1aoiD1 GLU 102 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1aoiD1 GLU 102 HG3 -0.26 -0.01 0.03 -0.04 2.34 2.06 1aoiD1 LEU 103 H -0.01 0.17 -0.26 -0.55 8.37 7.72 1aoiD1 LEU 103 HA 0.07 0.02 0.39 -0.75 4.35 4.08 1aoiD1 LEU 103 HB2 0.03 -0.05 0.07 -0.04 1.64 1.64 1aoiD1 LEU 103 HB3 0.03 0.13 -0.00 -0.04 1.64 1.75 1aoiD1 LEU 103 HG 0.06 0.00 -0.02 -0.04 1.64 1.64 1aoiD1 LEU 103 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1aoiD1 LEU 103 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 1aoiD1 ALA 104 H -0.01 0.68 -0.13 -0.55 8.40 8.39 1aoiD1 ALA 104 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1aoiD1 ALA 104 HB3 -0.01 0.07 -0.05 -0.04 1.41 1.38 1aoiD1 LYS 105 H -0.07 0.41 -0.21 -0.55 8.42 8.00 1aoiD1 LYS 105 HA -0.04 0.01 0.34 -0.75 4.32 3.87 1aoiD1 LYS 105 HB2 -0.10 0.01 0.07 -0.04 1.87 1.81 1aoiD1 LYS 105 HB3 -0.26 0.18 0.18 -0.04 1.79 1.85 1aoiD1 LYS 105 HG2 -0.19 -0.00 -0.15 -0.04 1.46 1.08 1aoiD1 LYS 105 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 1aoiD1 LYS 105 HD2 -0.16 -0.02 0.00 -0.04 1.69 1.47 1aoiD1 LYS 105 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.54 1aoiD1 LYS 105 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1aoiD1 LYS 105 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 1aoiD1 HIS 106 H -0.10 0.48 -0.12 -0.55 8.41 8.12 1aoiD1 HIS 106 HA 0.00 0.02 0.46 -0.75 4.63 4.36 1aoiD1 HIS 106 HB2 0.01 0.07 0.16 -0.04 3.26 3.46 1aoiD1 HIS 106 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 1aoiD1 HIS 106 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 1aoiD1 HIS 106 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1aoiD1 ALA 107 H 0.07 0.67 -0.02 -0.55 8.40 8.57 1aoiD1 ALA 107 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 1aoiD1 ALA 107 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1aoiD1 VAL 108 H 0.02 0.61 -0.19 -0.55 8.24 8.14 1aoiD1 VAL 108 HA 0.01 -0.04 0.40 -0.75 4.13 3.74 1aoiD1 VAL 108 HB 0.01 0.17 0.11 -0.04 2.12 2.37 1aoiD1 VAL 108 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 1aoiD1 VAL 108 HG23 -0.00 0.08 0.03 -0.04 0.95 1.02 1aoiD1 SER 109 H 0.04 0.43 -0.11 -0.55 8.46 8.28 1aoiD1 SER 109 HA 0.03 -0.00 0.46 -0.75 4.49 4.22 1aoiD1 SER 109 HB2 0.08 0.14 0.21 -0.04 3.95 4.34 1aoiD1 SER 109 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 1aoiD1 GLU 110 H 0.04 0.57 -0.07 -0.55 8.60 8.59 1aoiD1 GLU 110 HA 0.01 -0.02 0.32 -0.75 4.29 3.85 1aoiD1 GLU 110 HB2 0.02 0.13 0.20 -0.04 2.09 2.40 1aoiD1 GLU 110 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1aoiD1 GLU 110 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 1aoiD1 GLU 110 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 1aoiD1 GLY 111 H 0.01 0.79 -0.05 -0.55 8.43 8.64 1aoiD1 GLY 111 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 1aoiD1 GLY 111 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 1aoiD1 THR 112 H 0.01 0.71 0.03 -0.55 8.28 8.48 1aoiD1 THR 112 HA 0.01 -0.08 0.35 -0.75 4.39 3.92 1aoiD1 THR 112 HB 0.01 0.08 0.17 -0.04 4.32 4.54 1aoiD1 THR 112 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1aoiD1 LYS 113 H 0.02 0.76 -0.13 -0.55 8.42 8.52 1aoiD1 LYS 113 HA 0.02 -0.06 0.32 -0.75 4.32 3.84 1aoiD1 LYS 113 HB2 0.02 0.21 0.11 -0.04 1.87 2.17 1aoiD1 LYS 113 HB3 0.02 0.10 0.20 -0.04 1.79 2.06 1aoiD1 LYS 113 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1aoiD1 LYS 113 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1aoiD1 LYS 113 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1aoiD1 LYS 113 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1aoiD1 LYS 113 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1aoiD1 LYS 113 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1aoiD1 ALA 114 H 0.01 0.72 0.00 -0.55 8.40 8.59 1aoiD1 ALA 114 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 1aoiD1 ALA 114 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1aoiD1 VAL 115 H 0.01 0.65 -0.01 -0.55 8.24 8.34 1aoiD1 VAL 115 HA 0.04 -0.03 0.46 -0.75 4.13 3.85 1aoiD1 VAL 115 HB 0.02 0.10 0.19 -0.04 2.12 2.39 1aoiD1 VAL 115 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.87 1aoiD1 VAL 115 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 1aoiD1 THR 116 H 0.04 0.73 0.04 -0.55 8.28 8.54 1aoiD1 THR 116 HA 0.04 -0.04 0.33 -0.75 4.39 3.96 1aoiD1 THR 116 HB 0.03 0.14 0.14 -0.04 4.32 4.59 1aoiD1 THR 116 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1aoiD1 LYS 117 H 0.05 0.60 -0.10 -0.55 8.42 8.42 1aoiD1 LYS 117 HA 0.03 -0.00 0.42 -0.75 4.32 4.01 1aoiD1 LYS 117 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 1aoiD1 LYS 117 HB3 0.06 0.07 0.09 -0.04 1.79 1.97 1aoiD1 LYS 117 HG2 0.04 0.00 -0.13 -0.04 1.46 1.33 1aoiD1 LYS 117 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1aoiD1 LYS 117 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1aoiD1 LYS 117 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1aoiD1 LYS 117 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1aoiD1 LYS 117 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1aoiD1 TYR 118 H 0.17 0.66 -0.03 -0.55 8.29 8.54 1aoiD1 TYR 118 HA 0.00 -0.02 0.53 -0.75 4.56 4.32 1aoiD1 TYR 118 HB2 0.00 -0.02 0.15 -0.04 3.06 3.15 1aoiD1 TYR 118 HB3 0.00 0.12 0.27 -0.04 2.98 3.33 1aoiD1 TYR 118 HD2 0.00 0.00 -0.02 -0.04 7.15 7.10 1aoiD1 TYR 118 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 1aoiD1 THR 119 H 0.15 0.60 0.01 -0.55 8.28 8.49 1aoiD1 THR 119 HA -0.10 0.04 0.44 -0.75 4.39 4.01 1aoiD1 THR 119 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 1aoiD1 THR 119 HG23 0.14 0.02 0.05 -0.04 1.22 1.39 1aoiD1 SER 120 H -0.01 0.29 -0.69 -0.55 8.46 7.51 1aoiD1 SER 120 HA -0.02 0.01 0.51 -0.75 4.49 4.23 1aoiD1 SER 120 HB2 -0.01 0.27 0.11 -0.04 3.95 4.28 1aoiD1 SER 120 HB3 -0.01 -0.13 0.12 -0.04 3.93 3.87 1aoiD1 ALA 121 H -0.13 0.41 -0.39 -0.55 8.40 7.74 1aoiD1 ALA 121 HA -0.06 -0.03 0.69 -0.75 4.34 4.18 1aoiD1 ALA 121 HB3 -0.17 0.00 0.13 -0.04 1.41 1.33 1aoiD1 LYS 122 H -0.04 0.11 0.08 -0.55 8.42 8.01 1aoiD1 LYS 122 HA -0.04 0.21 0.47 -0.75 4.32 4.20 1aoiD1 LYS 122 HB2 -0.03 0.07 0.01 -0.04 1.87 1.88 1aoiD1 LYS 122 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 1aoiD1 LYS 122 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.42 1aoiD1 LYS 122 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1aoiD1 LYS 122 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 1aoiD1 LYS 122 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 1aoiD1 LYS 122 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1aoiD1 LYS 122 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96