============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 9 0.840 -3.925 -2.573 11.987 -99.200 -91.000 TRP 14 1.040 -6.177 7.667 4.316 -99.200 -91.000 TRP6 14 1.020 -8.440 7.251 3.778 -99.200 -91.000 PHE 47 1.000 -20.666 -5.151 -11.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA20 GLU 1 H 0.00 0.00 0.08 -0.55 8.60 8.14 1aggA20 GLU 1 HA 0.01 -0.08 0.29 -0.75 4.29 3.75 1aggA20 GLU 1 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1aggA20 GLU 1 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1aggA20 GLU 1 HG2 0.01 -0.03 0.07 -0.04 2.34 2.34 1aggA20 GLU 1 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1aggA20 ASP 2 H 0.00 0.01 0.14 -0.55 8.40 8.01 1aggA20 ASP 2 HA 0.00 0.18 0.62 -0.75 4.63 4.69 1aggA20 ASP 2 HB2 0.00 0.05 0.04 -0.04 2.71 2.77 1aggA20 ASP 2 HB3 0.00 0.11 -0.05 -0.04 2.70 2.72 1aggA20 ASN 3 H 0.00 0.04 0.22 -0.55 8.53 8.24 1aggA20 ASN 3 HA 0.01 0.21 0.64 -0.75 4.76 4.87 1aggA20 ASN 3 HB2 0.00 -0.02 0.05 -0.04 2.88 2.87 1aggA20 ASN 3 HB3 0.00 0.04 0.16 -0.04 2.79 2.95 1aggA20 ASN 3 HD21 0.00 -0.01 0.07 -0.04 7.03 7.06 1aggA20 ASN 3 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1aggA20 CYS 4 H 0.01 -0.05 0.19 -0.55 8.50 8.10 1aggA20 CYS 4 HA 0.01 0.27 0.57 -0.75 4.58 4.67 1aggA20 CYS 4 HB2 0.00 -0.12 0.14 -0.04 2.97 2.94 1aggA20 CYS 4 HB3 0.00 0.20 0.02 -0.04 2.97 3.15 1aggA20 ILE 5 H 0.01 0.33 0.14 -0.55 8.25 8.17 1aggA20 ILE 5 HA 0.01 0.20 0.88 -0.75 4.18 4.51 1aggA20 ILE 5 HB 0.00 -0.05 0.01 -0.04 1.89 1.81 1aggA20 ILE 5 HG12 0.02 0.11 -0.54 -0.04 1.49 1.04 1aggA20 ILE 5 HG13 0.03 0.01 -0.34 -0.04 1.21 0.86 1aggA20 ILE 5 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 1aggA20 ILE 5 HD13 0.02 0.02 -0.16 -0.04 0.88 0.71 1aggA20 ALA 6 H 0.00 0.31 0.00 -0.55 8.40 8.17 1aggA20 ALA 6 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1aggA20 ALA 6 HB3 0.00 0.04 0.09 -0.04 1.41 1.49 1aggA20 GLU 7 H -0.00 -0.06 -0.85 -0.55 8.60 7.14 1aggA20 GLU 7 HA 0.00 0.21 0.62 -0.75 4.29 4.36 1aggA20 GLU 7 HB2 0.00 -0.13 -0.10 -0.04 2.09 1.82 1aggA20 GLU 7 HB3 0.01 0.14 -0.24 -0.04 1.99 1.87 1aggA20 GLU 7 HG2 0.02 0.10 -0.09 -0.04 2.34 2.33 1aggA20 GLU 7 HG3 0.01 0.11 -0.18 -0.04 2.34 2.24 1aggA20 ASP 8 H 0.00 0.29 0.04 -0.55 8.40 8.18 1aggA20 ASP 8 HA -0.16 0.07 0.60 -0.75 4.63 4.38 1aggA20 ASP 8 HB2 0.03 0.05 0.06 -0.04 2.71 2.81 1aggA20 ASP 8 HB3 -0.13 0.04 0.00 -0.04 2.70 2.57 1aggA20 TYR 9 H -0.41 0.12 -0.22 -0.55 8.29 7.23 1aggA20 TYR 9 HA 0.01 0.23 0.34 -0.75 4.56 4.39 1aggA20 TYR 9 HB2 0.01 0.13 0.21 -0.04 3.06 3.36 1aggA20 TYR 9 HB3 0.00 0.00 0.21 -0.04 2.98 3.16 1aggA20 TYR 9 HD2 0.01 0.03 -0.09 -0.04 7.15 7.05 1aggA20 TYR 9 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 1aggA20 GLY 10 H -0.02 -0.02 -0.28 -0.55 8.43 7.56 1aggA20 GLY 10 HA2 0.03 0.12 0.35 -0.51 4.01 3.99 1aggA20 GLY 10 HA3 0.01 -0.04 0.18 -0.51 4.01 3.66 1aggA20 LYS 11 H 0.01 0.09 0.11 -0.55 8.42 8.08 1aggA20 LYS 11 HA 0.01 0.34 0.91 -0.75 4.32 4.82 1aggA20 LYS 11 HB2 -0.00 0.08 -0.02 -0.04 1.87 1.88 1aggA20 LYS 11 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 1aggA20 LYS 11 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 1aggA20 LYS 11 HG3 0.01 -0.04 0.06 -0.04 1.46 1.44 1aggA20 LYS 11 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1aggA20 LYS 11 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1aggA20 LYS 11 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1aggA20 LYS 11 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1aggA20 CYS 12 H -0.00 0.73 0.04 -0.55 8.50 8.71 1aggA20 CYS 12 HA 0.02 0.09 0.47 -0.75 4.58 4.41 1aggA20 CYS 12 HB2 0.06 0.22 -0.06 -0.04 2.97 3.15 1aggA20 CYS 12 HB3 0.03 -0.10 -0.64 -0.04 2.97 2.22 1aggA20 THR 13 H 0.07 0.42 0.07 -0.55 8.28 8.29 1aggA20 THR 13 HA -0.00 0.09 0.49 -0.75 4.39 4.22 1aggA20 THR 13 HB 0.06 0.19 -0.43 -0.04 4.32 4.11 1aggA20 THR 13 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 1aggA20 TRP 14 H 0.12 0.24 -0.05 -0.55 7.97 7.73 1aggA20 TRP 14 HA -0.00 0.07 0.64 -0.75 4.62 4.57 1aggA20 TRP 14 HB2 0.00 0.04 0.11 -0.04 3.23 3.34 1aggA20 TRP 14 HB3 -0.00 0.04 0.01 -0.04 3.23 3.24 1aggA20 TRP 14 HD1 -0.00 0.01 -0.38 -0.04 7.22 6.80 1aggA20 TRP 14 HE1 -0.00 0.04 -0.36 -0.04 10.20 9.84 1aggA20 TRP 14 HE3 0.00 0.03 0.00 -0.04 7.59 7.59 1aggA20 TRP 14 HZ2 0.01 -0.04 0.13 -0.04 7.44 7.50 1aggA20 TRP 14 HZ3 0.00 0.04 0.02 -0.04 7.13 7.15 1aggA20 TRP 14 HH2 0.01 0.06 0.04 -0.04 7.19 7.26 1aggA20 GLY 15 H 0.13 0.13 -0.00 -0.55 8.43 8.15 1aggA20 GLY 15 HA2 0.06 0.01 0.32 -0.51 4.01 3.89 1aggA20 GLY 15 HA3 0.08 0.13 0.62 -0.51 4.01 4.34 1aggA20 GLY 16 H 0.06 0.09 -0.02 -0.55 8.43 8.01 1aggA20 GLY 16 HA2 0.04 0.13 0.45 -0.51 4.01 4.12 1aggA20 GLY 16 HA3 0.07 0.04 -0.06 -0.51 4.01 3.55 1aggA20 THR 17 H 0.04 0.11 0.06 -0.55 8.28 7.94 1aggA20 THR 17 HA 0.02 0.16 0.78 -0.75 4.39 4.60 1aggA20 THR 17 HB 0.03 -0.03 -0.10 -0.04 4.32 4.17 1aggA20 THR 17 HG23 0.01 0.08 -0.16 -0.04 1.22 1.10 1aggA20 LYS 18 H 0.02 0.20 0.17 -0.55 8.42 8.26 1aggA20 LYS 18 HA 0.05 0.13 0.66 -0.75 4.32 4.40 1aggA20 LYS 18 HB2 0.00 0.09 0.05 -0.04 1.87 1.98 1aggA20 LYS 18 HB3 0.01 0.03 0.22 -0.04 1.79 2.01 1aggA20 LYS 18 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1aggA20 LYS 18 HG3 -0.01 0.03 0.03 -0.04 1.46 1.48 1aggA20 LYS 18 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1aggA20 LYS 18 HD3 -0.01 -0.05 0.08 -0.04 1.68 1.66 1aggA20 LYS 18 HE2 0.08 -0.03 0.01 -0.04 2.99 3.00 1aggA20 LYS 18 HE3 0.10 0.15 -0.20 -0.04 2.99 2.99 1aggA20 CYS 19 H 0.01 0.27 0.12 -0.55 8.50 8.36 1aggA20 CYS 19 HA 0.00 -0.01 0.39 -0.75 4.58 4.21 1aggA20 CYS 19 HB2 -0.01 0.11 -0.04 -0.04 2.97 2.98 1aggA20 CYS 19 HB3 -0.02 0.05 0.08 -0.04 2.97 3.04 1aggA20 CYS 20 H -0.00 0.54 0.11 -0.55 8.50 8.61 1aggA20 CYS 20 HA -0.00 0.05 0.22 -0.75 4.58 4.10 1aggA20 CYS 20 HB2 -0.00 -0.13 -0.42 -0.04 2.97 2.38 1aggA20 CYS 20 HB3 -0.00 0.05 -0.02 -0.04 2.97 2.96 1aggA20 ARG 21 H -0.01 0.14 -0.16 -0.55 8.46 7.88 1aggA20 ARG 21 HA -0.01 0.17 0.47 -0.75 4.34 4.23 1aggA20 ARG 21 HB2 -0.01 0.05 0.12 -0.04 1.90 2.03 1aggA20 ARG 21 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.74 1aggA20 ARG 21 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.46 1aggA20 ARG 21 HG3 -0.01 0.08 -0.13 -0.04 1.67 1.57 1aggA20 ARG 21 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1aggA20 ARG 21 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1aggA20 GLY 22 H -0.01 0.20 -0.72 -0.55 8.43 7.36 1aggA20 GLY 22 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1aggA20 GLY 22 HA3 -0.01 0.08 0.58 -0.51 4.01 4.15 1aggA20 ARG 23 H -0.01 0.31 0.03 -0.55 8.46 8.24 1aggA20 ARG 23 HA -0.02 0.20 0.78 -0.75 4.34 4.55 1aggA20 ARG 23 HB2 -0.02 -0.18 -0.12 -0.04 1.90 1.53 1aggA20 ARG 23 HB3 -0.03 0.15 0.02 -0.04 1.80 1.90 1aggA20 ARG 23 HG2 -0.02 -0.02 -0.58 -0.04 1.67 1.01 1aggA20 ARG 23 HG3 -0.02 -0.04 -0.17 -0.04 1.67 1.40 1aggA20 ARG 23 HD2 -0.03 -0.08 0.05 -0.04 3.22 3.11 1aggA20 ARG 23 HD3 -0.02 0.14 -0.01 -0.04 3.22 3.29 1aggA20 PRO 24 HA -0.02 0.07 0.64 -0.51 4.44 4.63 1aggA20 PRO 24 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.26 1aggA20 PRO 24 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 1aggA20 PRO 24 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1aggA20 PRO 24 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1aggA20 PRO 24 HD2 -0.03 0.05 0.35 -0.04 3.68 4.01 1aggA20 PRO 24 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 1aggA20 CYS 25 H 0.03 0.20 0.23 -0.55 8.50 8.40 1aggA20 CYS 25 HA 0.07 0.05 0.89 -0.75 4.58 4.85 1aggA20 CYS 25 HB2 0.09 -0.04 -0.04 -0.04 2.97 2.94 1aggA20 CYS 25 HB3 0.12 -0.06 0.12 -0.04 2.97 3.11 1aggA20 ARG 26 H 0.17 0.59 0.07 -0.55 8.46 8.74 1aggA20 ARG 26 HA 0.80 0.07 0.73 -0.75 4.34 5.18 1aggA20 ARG 26 HB2 0.14 0.01 -0.03 -0.04 1.90 1.98 1aggA20 ARG 26 HB3 0.22 0.11 0.01 -0.04 1.80 2.09 1aggA20 ARG 26 HG2 0.13 -0.02 -0.27 -0.04 1.67 1.47 1aggA20 ARG 26 HG3 0.12 0.01 0.05 -0.04 1.67 1.80 1aggA20 ARG 26 HD2 0.28 0.14 0.10 -0.04 3.22 3.70 1aggA20 ARG 26 HD3 0.38 0.03 0.13 -0.04 3.22 3.71 1aggA20 CYS 27 H 0.03 0.14 0.10 -0.55 8.50 8.22 1aggA20 CYS 27 HA -0.24 -0.29 0.29 -0.75 4.58 3.58 1aggA20 CYS 27 HB2 -0.59 0.18 0.03 -0.04 2.97 2.55 1aggA20 CYS 27 HB3 -0.46 -0.17 0.05 -0.04 2.97 2.34 1aggA20 SER 28 H -0.14 0.01 0.07 -0.55 8.46 7.85 1aggA20 SER 28 HA -0.01 0.19 0.48 -0.75 4.49 4.39 1aggA20 SER 28 HB2 -0.05 0.27 0.14 -0.04 3.95 4.27 1aggA20 SER 28 HB3 -0.07 -0.14 0.08 -0.04 3.93 3.76 1aggA20 MET 29 H -0.04 0.12 0.13 -0.55 8.47 8.14 1aggA20 MET 29 HA -0.03 0.14 0.43 -0.75 4.52 4.31 1aggA20 MET 29 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.15 1aggA20 MET 29 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.01 1aggA20 MET 29 HG2 -0.02 0.02 0.03 -0.04 2.63 2.62 1aggA20 MET 29 HG3 -0.01 0.04 0.04 -0.04 2.56 2.59 1aggA20 MET 29 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 1aggA20 ILE 30 H -0.06 -0.05 -0.21 -0.55 8.25 7.38 1aggA20 ILE 30 HA -0.05 0.15 0.46 -0.75 4.18 3.99 1aggA20 ILE 30 HB -0.07 -0.10 0.05 -0.04 1.89 1.73 1aggA20 ILE 30 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 1aggA20 ILE 30 HG13 -0.04 -0.09 0.01 -0.04 1.21 1.05 1aggA20 ILE 30 HG23 -0.05 0.03 -0.16 -0.04 0.93 0.71 1aggA20 ILE 30 HD13 -0.03 0.02 0.01 -0.04 0.88 0.83 1aggA20 GLY 31 H -0.14 -0.10 -0.21 -0.55 8.43 7.43 1aggA20 GLY 31 HA2 -0.36 -0.05 0.21 -0.51 4.01 3.30 1aggA20 GLY 31 HA3 -0.20 0.20 0.62 -0.51 4.01 4.12 1aggA20 THR 32 H -0.18 -0.07 0.02 -0.55 8.28 7.51 1aggA20 THR 32 HA -0.12 0.08 0.63 -0.75 4.39 4.23 1aggA20 THR 32 HB -0.07 -0.03 -0.11 -0.04 4.32 4.06 1aggA20 THR 32 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1aggA20 ASN 33 HA -0.06 0.30 0.74 -0.75 4.76 4.98 1aggA20 ASN 33 HB2 -0.05 -0.11 0.20 -0.04 2.88 2.87 1aggA20 ASN 33 HB3 -0.04 0.09 0.22 -0.04 2.79 3.01 1aggA20 ASN 33 HD21 -0.02 0.03 0.06 -0.04 7.03 7.06 1aggA20 ASN 33 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1aggA20 CYS 34 H -0.16 0.16 -0.34 -0.55 8.50 7.61 1aggA20 CYS 34 HA -0.23 -0.34 0.31 -0.75 4.58 3.57 1aggA20 CYS 34 HB2 -0.14 0.10 -0.49 -0.04 2.97 2.39 1aggA20 CYS 34 HB3 -0.31 0.01 -0.26 -0.04 2.97 2.37 1aggA20 GLU 35 H -0.05 0.15 -0.04 -0.55 8.60 8.12 1aggA20 GLU 35 HA 0.01 0.21 0.71 -0.75 4.29 4.46 1aggA20 GLU 35 HB2 0.10 0.15 0.02 -0.04 2.09 2.31 1aggA20 GLU 35 HB3 0.08 -0.04 0.09 -0.04 1.99 2.08 1aggA20 GLU 35 HG2 0.03 0.14 -0.05 -0.04 2.34 2.42 1aggA20 GLU 35 HG3 0.01 -0.21 -0.15 -0.04 2.34 1.94 1aggA20 CYS 36 H 0.00 0.27 0.04 -0.55 8.50 8.26 1aggA20 CYS 36 HA -0.01 0.14 0.74 -0.75 4.58 4.69 1aggA20 CYS 36 HB2 -0.03 -0.06 -0.04 -0.04 2.97 2.80 1aggA20 CYS 36 HB3 -0.11 -0.36 -0.13 -0.04 2.97 2.33 1aggA20 THR 37 H -0.10 0.51 0.32 -0.55 8.28 8.46 1aggA20 THR 37 HA -0.62 0.10 0.49 -0.75 4.39 3.61 1aggA20 THR 37 HB -0.08 0.10 -0.04 -0.04 4.32 4.27 1aggA20 THR 37 HG23 0.01 -0.05 -0.22 -0.04 1.22 0.92 1aggA20 PRO 38 HA -0.06 0.10 0.49 -0.51 4.44 4.46 1aggA20 PRO 38 HB2 -0.02 0.08 0.13 -0.04 2.28 2.43 1aggA20 PRO 38 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.96 1aggA20 PRO 38 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 1aggA20 PRO 38 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1aggA20 PRO 38 HD2 -0.22 0.16 0.09 -0.04 3.68 3.68 1aggA20 PRO 38 HD3 -0.53 0.00 0.09 -0.04 3.65 3.16 1aggA20 ARG 39 H -0.04 0.40 0.12 -0.55 8.46 8.39 1aggA20 ARG 39 HA -0.02 -0.02 0.30 -0.75 4.34 3.84 1aggA20 ARG 39 HB2 -0.01 0.11 0.01 -0.04 1.90 1.97 1aggA20 ARG 39 HB3 -0.01 -0.01 0.17 -0.04 1.80 1.91 1aggA20 ARG 39 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.70 1aggA20 ARG 39 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.63 1aggA20 ARG 39 HD2 -0.01 0.10 0.05 -0.04 3.22 3.31 1aggA20 ARG 39 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1aggA20 LEU 40 H -0.01 0.12 -0.25 -0.55 8.37 7.68 1aggA20 LEU 40 HA 0.02 0.09 0.54 -0.75 4.35 4.25 1aggA20 LEU 40 HB2 0.03 0.20 -0.32 -0.04 1.64 1.51 1aggA20 LEU 40 HB3 0.04 -0.10 -0.15 -0.04 1.64 1.39 1aggA20 LEU 40 HG 0.06 -0.00 -0.30 -0.04 1.64 1.36 1aggA20 LEU 40 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1aggA20 LEU 40 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1aggA20 ILE 41 H 0.02 0.18 0.02 -0.55 8.25 7.92 1aggA20 ILE 41 HA 0.04 0.07 0.51 -0.75 4.18 4.04 1aggA20 ILE 41 HB 0.01 0.03 -0.11 -0.04 1.89 1.78 1aggA20 ILE 41 HG12 0.00 -0.01 0.06 -0.04 1.49 1.50 1aggA20 ILE 41 HG13 0.01 0.02 0.10 -0.04 1.21 1.30 1aggA20 ILE 41 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1aggA20 ILE 41 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1aggA20 MET 42 H 0.09 0.18 0.08 -0.55 8.47 8.27 1aggA20 MET 42 HA 0.06 0.13 0.75 -0.75 4.52 4.71 1aggA20 MET 42 HB2 0.08 0.01 0.02 -0.04 2.15 2.21 1aggA20 MET 42 HB3 0.09 0.03 -0.02 -0.04 2.03 2.09 1aggA20 MET 42 HG2 0.14 -0.01 0.08 -0.04 2.63 2.79 1aggA20 MET 42 HG3 0.15 -0.03 0.13 -0.04 2.56 2.77 1aggA20 MET 42 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.05 1aggA20 GLU 43 H 0.05 0.33 0.00 -0.55 8.60 8.44 1aggA20 GLU 43 HA 0.07 0.10 0.61 -0.75 4.29 4.31 1aggA20 GLU 43 HB2 0.04 0.03 -0.31 -0.04 2.09 1.81 1aggA20 GLU 43 HB3 0.02 0.02 -0.13 -0.04 1.99 1.86 1aggA20 GLU 43 HG2 0.02 0.02 -0.29 -0.04 2.34 2.05 1aggA20 GLU 43 HG3 0.04 0.01 -0.01 -0.04 2.34 2.35 1aggA20 GLY 44 H 0.05 0.17 0.05 -0.55 8.43 8.15 1aggA20 GLY 44 HA2 0.03 0.11 0.52 -0.51 4.01 4.16 1aggA20 GLY 44 HA3 0.03 0.02 0.32 -0.51 4.01 3.88 1aggA20 LEU 45 H 0.02 0.37 0.12 -0.55 8.37 8.33 1aggA20 LEU 45 HA 0.03 -0.00 0.53 -0.75 4.35 4.15 1aggA20 LEU 45 HB2 0.01 -0.05 -0.14 -0.04 1.64 1.43 1aggA20 LEU 45 HB3 0.01 0.05 -0.25 -0.04 1.64 1.41 1aggA20 LEU 45 HG -0.00 0.09 -0.19 -0.04 1.64 1.49 1aggA20 LEU 45 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.74 1aggA20 LEU 45 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 1aggA20 SER 46 H 0.05 0.04 0.03 -0.55 8.46 8.04 1aggA20 SER 46 HA 0.04 0.21 0.73 -0.75 4.49 4.72 1aggA20 SER 46 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1aggA20 SER 46 HB3 0.08 -0.12 0.17 -0.04 3.93 4.02 1aggA20 PHE 47 H 0.17 -0.02 0.10 -0.55 8.34 8.03 1aggA20 PHE 47 HA 0.00 0.23 0.70 -0.75 4.62 4.80 1aggA20 PHE 47 HB2 0.00 0.02 0.05 -0.04 3.15 3.19 1aggA20 PHE 47 HB3 0.00 -0.12 0.16 -0.04 3.06 3.06 1aggA20 PHE 47 HD2 0.00 -0.06 -0.04 -0.04 7.28 7.14 1aggA20 PHE 47 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 1aggA20 PHE 47 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 1aggA20 ALA 48 H 0.23 -0.01 0.04 -0.55 8.40 8.11 1aggA20 ALA 48 HA 0.08 0.04 0.16 -0.75 4.34 3.86 1aggA20 ALA 48 HB3 -0.03 0.06 -0.04 -0.04 1.41 1.37