============================================================================= 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 -3.904 -2.123 12.564 -99.200 -91.000 TRP 14 1.040 -6.032 7.609 3.746 -99.200 -91.000 TRP6 14 1.020 -8.009 6.949 2.652 -99.200 -91.000 PHE 47 1.000 17.835 -3.801 9.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA4 GLU 1 H 0.02 0.00 0.13 -0.55 8.60 8.21 1aggA4 GLU 1 HA 0.02 -0.18 0.15 -0.75 4.29 3.53 1aggA4 GLU 1 HB2 0.05 0.09 0.02 -0.04 2.09 2.21 1aggA4 GLU 1 HB3 0.03 -0.07 -0.03 -0.04 1.99 1.88 1aggA4 GLU 1 HG2 0.04 -0.15 0.01 -0.04 2.34 2.19 1aggA4 GLU 1 HG3 0.06 0.06 -0.13 -0.04 2.34 2.29 1aggA4 ASP 2 H 0.02 0.06 0.05 -0.55 8.40 7.98 1aggA4 ASP 2 HA 0.01 -0.05 0.41 -0.75 4.63 4.25 1aggA4 ASP 2 HB2 0.02 -0.02 -0.16 -0.04 2.71 2.50 1aggA4 ASP 2 HB3 0.02 0.21 0.16 -0.04 2.70 3.05 1aggA4 ASN 3 H 0.01 0.11 0.15 -0.55 8.53 8.26 1aggA4 ASN 3 HA 0.01 0.03 0.30 -0.75 4.76 4.34 1aggA4 ASN 3 HB2 0.01 0.25 0.11 -0.04 2.88 3.20 1aggA4 ASN 3 HB3 0.01 -0.00 0.21 -0.04 2.79 2.96 1aggA4 ASN 3 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 1aggA4 ASN 3 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1aggA4 CYS 4 H 0.01 -0.03 -0.53 -0.55 8.50 7.40 1aggA4 CYS 4 HA 0.01 0.20 0.64 -0.75 4.58 4.67 1aggA4 CYS 4 HB2 -0.00 -0.22 0.02 -0.04 2.97 2.73 1aggA4 CYS 4 HB3 -0.00 0.18 -0.16 -0.04 2.97 2.95 1aggA4 ILE 5 H 0.00 0.31 0.10 -0.55 8.25 8.12 1aggA4 ILE 5 HA 0.01 0.18 0.79 -0.75 4.18 4.40 1aggA4 ILE 5 HB 0.01 -0.04 -0.20 -0.04 1.89 1.62 1aggA4 ILE 5 HG12 0.02 0.07 -0.21 -0.04 1.49 1.32 1aggA4 ILE 5 HG13 0.02 0.01 -0.32 -0.04 1.21 0.87 1aggA4 ILE 5 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1aggA4 ILE 5 HD13 0.03 0.00 -0.40 -0.04 0.88 0.47 1aggA4 ALA 6 H 0.01 0.31 -0.05 -0.55 8.40 8.12 1aggA4 ALA 6 HA -0.01 0.01 0.38 -0.75 4.34 3.96 1aggA4 ALA 6 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1aggA4 GLU 7 H -0.00 -0.02 -1.03 -0.55 8.60 7.00 1aggA4 GLU 7 HA 0.00 0.17 0.58 -0.75 4.29 4.29 1aggA4 GLU 7 HB2 0.01 -0.08 -0.14 -0.04 2.09 1.84 1aggA4 GLU 7 HB3 0.02 0.13 -0.25 -0.04 1.99 1.85 1aggA4 GLU 7 HG2 0.02 0.11 -0.16 -0.04 2.34 2.27 1aggA4 GLU 7 HG3 0.02 -0.13 -0.26 -0.04 2.34 1.93 1aggA4 ASP 8 H 0.01 0.29 0.04 -0.55 8.40 8.18 1aggA4 ASP 8 HA -0.17 0.08 0.48 -0.75 4.63 4.27 1aggA4 ASP 8 HB2 0.03 0.06 0.05 -0.04 2.71 2.80 1aggA4 ASP 8 HB3 -0.15 0.07 -0.05 -0.04 2.70 2.53 1aggA4 TYR 9 H -0.39 0.16 -0.26 -0.55 8.29 7.25 1aggA4 TYR 9 HA 0.02 0.18 0.22 -0.75 4.56 4.22 1aggA4 TYR 9 HB2 0.01 0.13 0.20 -0.04 3.06 3.36 1aggA4 TYR 9 HB3 0.01 -0.02 0.17 -0.04 2.98 3.09 1aggA4 TYR 9 HD2 0.01 -0.00 -0.13 -0.04 7.15 6.99 1aggA4 TYR 9 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 1aggA4 GLY 10 H -0.01 0.05 -0.32 -0.55 8.43 7.61 1aggA4 GLY 10 HA2 0.04 0.16 0.57 -0.51 4.01 4.27 1aggA4 GLY 10 HA3 0.02 -0.01 0.13 -0.51 4.01 3.64 1aggA4 LYS 11 H 0.03 0.11 0.09 -0.55 8.42 8.10 1aggA4 LYS 11 HA 0.03 0.18 0.34 -0.75 4.32 4.11 1aggA4 LYS 11 HB2 0.02 0.07 -0.01 -0.04 1.87 1.91 1aggA4 LYS 11 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1aggA4 LYS 11 HG2 0.02 -0.05 0.13 -0.04 1.46 1.52 1aggA4 LYS 11 HG3 0.02 -0.02 0.09 -0.04 1.46 1.51 1aggA4 LYS 11 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1aggA4 LYS 11 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1aggA4 LYS 11 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 1aggA4 LYS 11 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1aggA4 CYS 12 H 0.03 0.57 0.21 -0.55 8.50 8.76 1aggA4 CYS 12 HA 0.05 0.15 0.66 -0.75 4.58 4.69 1aggA4 CYS 12 HB2 0.09 0.16 0.04 -0.04 2.97 3.22 1aggA4 CYS 12 HB3 0.05 -0.01 -0.25 -0.04 2.97 2.73 1aggA4 THR 13 H 0.10 0.48 0.12 -0.55 8.28 8.43 1aggA4 THR 13 HA 0.07 -0.01 0.45 -0.75 4.39 4.14 1aggA4 THR 13 HB 0.05 -0.02 0.03 -0.04 4.32 4.33 1aggA4 THR 13 HG23 0.03 0.02 -0.21 -0.04 1.22 1.03 1aggA4 TRP 14 H 0.20 0.14 0.00 -0.55 7.97 7.76 1aggA4 TRP 14 HA -0.00 0.07 0.64 -0.75 4.62 4.58 1aggA4 TRP 14 HB2 0.00 0.01 0.18 -0.04 3.23 3.38 1aggA4 TRP 14 HB3 -0.00 0.06 0.07 -0.04 3.23 3.32 1aggA4 TRP 14 HD1 -0.00 -0.07 -0.36 -0.04 7.22 6.75 1aggA4 TRP 14 HE1 -0.01 0.03 -0.29 -0.04 10.20 9.89 1aggA4 TRP 14 HE3 0.00 0.00 0.02 -0.04 7.59 7.57 1aggA4 TRP 14 HZ2 0.00 0.06 0.06 -0.04 7.44 7.53 1aggA4 TRP 14 HZ3 0.00 0.02 0.01 -0.04 7.13 7.12 1aggA4 TRP 14 HH2 0.00 0.02 0.03 -0.04 7.19 7.20 1aggA4 GLY 15 H 0.11 0.20 0.05 -0.55 8.43 8.25 1aggA4 GLY 15 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1aggA4 GLY 15 HA3 0.07 0.15 0.69 -0.51 4.01 4.42 1aggA4 GLY 16 H 0.05 0.14 0.07 -0.55 8.43 8.14 1aggA4 GLY 16 HA2 0.03 0.10 0.46 -0.51 4.01 4.09 1aggA4 GLY 16 HA3 0.05 0.01 0.15 -0.51 4.01 3.72 1aggA4 THR 17 H 0.03 0.11 0.11 -0.55 8.28 7.99 1aggA4 THR 17 HA 0.02 0.15 0.79 -0.75 4.39 4.60 1aggA4 THR 17 HB 0.02 0.01 -0.06 -0.04 4.32 4.25 1aggA4 THR 17 HG23 0.01 0.08 -0.05 -0.04 1.22 1.22 1aggA4 LYS 18 H 0.01 0.20 0.18 -0.55 8.42 8.26 1aggA4 LYS 18 HA 0.03 0.12 0.61 -0.75 4.32 4.32 1aggA4 LYS 18 HB2 -0.01 0.08 0.02 -0.04 1.87 1.92 1aggA4 LYS 18 HB3 -0.01 0.07 0.16 -0.04 1.79 1.96 1aggA4 LYS 18 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 1aggA4 LYS 18 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 1aggA4 LYS 18 HD2 0.04 0.12 -0.22 -0.04 1.69 1.59 1aggA4 LYS 18 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 1aggA4 LYS 18 HE2 -0.12 0.02 0.00 -0.04 2.99 2.85 1aggA4 LYS 18 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1aggA4 CYS 19 H -0.01 0.35 0.18 -0.55 8.50 8.49 1aggA4 CYS 19 HA -0.00 0.08 0.66 -0.75 4.58 4.56 1aggA4 CYS 19 HB2 -0.02 0.18 0.15 -0.04 2.97 3.23 1aggA4 CYS 19 HB3 -0.03 -0.10 0.10 -0.04 2.97 2.90 1aggA4 CYS 20 H -0.01 0.62 0.11 -0.55 8.50 8.67 1aggA4 CYS 20 HA -0.01 0.09 0.17 -0.75 4.58 4.08 1aggA4 CYS 20 HB2 -0.01 -0.08 -0.40 -0.04 2.97 2.45 1aggA4 CYS 20 HB3 -0.02 -0.03 -0.05 -0.04 2.97 2.83 1aggA4 ARG 21 H -0.03 0.13 -0.22 -0.55 8.46 7.79 1aggA4 ARG 21 HA -0.03 0.20 0.55 -0.75 4.34 4.31 1aggA4 ARG 21 HB2 -0.04 0.04 0.04 -0.04 1.90 1.91 1aggA4 ARG 21 HB3 -0.05 -0.08 0.22 -0.04 1.80 1.86 1aggA4 ARG 21 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 1aggA4 ARG 21 HG3 -0.04 0.01 -0.06 -0.04 1.67 1.53 1aggA4 ARG 21 HD2 -0.04 0.08 -0.04 -0.04 3.22 3.17 1aggA4 ARG 21 HD3 -0.06 -0.09 -0.03 -0.04 3.22 3.00 1aggA4 GLY 22 H -0.03 0.19 -0.75 -0.55 8.43 7.30 1aggA4 GLY 22 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 1aggA4 GLY 22 HA3 -0.03 0.06 0.53 -0.51 4.01 4.06 1aggA4 ARG 23 H -0.03 0.28 -0.07 -0.55 8.46 8.08 1aggA4 ARG 23 HA -0.04 0.22 0.69 -0.75 4.34 4.46 1aggA4 ARG 23 HB2 -0.03 -0.19 -0.03 -0.04 1.90 1.61 1aggA4 ARG 23 HB3 -0.04 0.16 -0.00 -0.04 1.80 1.88 1aggA4 ARG 23 HG2 -0.03 -0.01 -0.45 -0.04 1.67 1.14 1aggA4 ARG 23 HG3 -0.04 -0.08 -0.15 -0.04 1.67 1.37 1aggA4 ARG 23 HD2 -0.03 -0.09 -0.24 -0.04 3.22 2.82 1aggA4 ARG 23 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1aggA4 PRO 24 HA -0.05 0.06 0.43 -0.51 4.44 4.37 1aggA4 PRO 24 HB2 -0.05 0.09 0.06 -0.04 2.28 2.34 1aggA4 PRO 24 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 1aggA4 PRO 24 HG2 -0.03 0.05 -0.03 -0.04 2.03 1.98 1aggA4 PRO 24 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1aggA4 PRO 24 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1aggA4 PRO 24 HD3 -0.04 0.22 0.21 -0.04 3.65 3.99 1aggA4 CYS 25 H 0.01 0.16 0.16 -0.55 8.50 8.28 1aggA4 CYS 25 HA 0.08 0.12 0.79 -0.75 4.58 4.82 1aggA4 CYS 25 HB2 0.24 -0.03 -0.08 -0.04 2.97 3.05 1aggA4 CYS 25 HB3 0.45 -0.04 -0.29 -0.04 2.97 3.05 1aggA4 ARG 26 H 0.13 0.70 0.16 -0.55 8.46 8.90 1aggA4 ARG 26 HA 0.29 0.08 0.73 -0.75 4.34 4.69 1aggA4 ARG 26 HB2 0.11 -0.03 -0.06 -0.04 1.90 1.88 1aggA4 ARG 26 HB3 0.11 0.04 0.07 -0.04 1.80 1.98 1aggA4 ARG 26 HG2 0.09 0.14 -0.07 -0.04 1.67 1.79 1aggA4 ARG 26 HG3 0.13 -0.03 0.05 -0.04 1.67 1.77 1aggA4 ARG 26 HD2 0.12 0.00 -0.03 -0.04 3.22 3.27 1aggA4 ARG 26 HD3 0.08 0.00 -0.02 -0.04 3.22 3.24 1aggA4 CYS 27 H -0.04 0.12 0.05 -0.55 8.50 8.08 1aggA4 CYS 27 HA -0.11 -0.25 0.26 -0.75 4.58 3.72 1aggA4 CYS 27 HB2 -0.39 0.11 0.03 -0.04 2.97 2.68 1aggA4 CYS 27 HB3 -0.33 0.01 -0.07 -0.04 2.97 2.54 1aggA4 SER 28 H -0.10 0.08 -0.06 -0.55 8.46 7.83 1aggA4 SER 28 HA -0.01 0.14 0.30 -0.75 4.49 4.17 1aggA4 SER 28 HB2 -0.03 0.25 0.12 -0.04 3.95 4.26 1aggA4 SER 28 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 1aggA4 MET 29 H -0.03 0.13 0.12 -0.55 8.47 8.15 1aggA4 MET 29 HA -0.03 0.15 0.32 -0.75 4.52 4.21 1aggA4 MET 29 HB2 -0.02 0.06 0.04 -0.04 2.15 2.19 1aggA4 MET 29 HB3 -0.02 0.03 0.12 -0.04 2.03 2.12 1aggA4 MET 29 HG2 -0.02 -0.06 0.13 -0.04 2.63 2.64 1aggA4 MET 29 HG3 -0.02 0.05 -0.01 -0.04 2.56 2.54 1aggA4 MET 29 HE3 -0.02 0.00 0.02 -0.04 2.10 2.07 1aggA4 ILE 30 H -0.04 0.01 -0.06 -0.55 8.25 7.61 1aggA4 ILE 30 HA -0.04 0.15 0.57 -0.75 4.18 4.11 1aggA4 ILE 30 HB -0.04 0.01 0.01 -0.04 1.89 1.83 1aggA4 ILE 30 HG12 -0.04 -0.03 0.08 -0.04 1.49 1.46 1aggA4 ILE 30 HG13 -0.06 -0.07 0.04 -0.04 1.21 1.08 1aggA4 ILE 30 HG23 -0.03 0.01 0.02 -0.04 0.93 0.90 1aggA4 ILE 30 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.81 1aggA4 GLY 31 H -0.08 0.02 -0.32 -0.55 8.43 7.50 1aggA4 GLY 31 HA2 -0.17 0.10 0.18 -0.51 4.01 3.61 1aggA4 GLY 31 HA3 -0.12 0.19 0.61 -0.51 4.01 4.18 1aggA4 THR 32 H -0.09 0.11 -0.16 -0.55 8.28 7.59 1aggA4 THR 32 HA -0.14 0.10 0.69 -0.75 4.39 4.28 1aggA4 THR 32 HB -0.05 0.00 0.06 -0.04 4.32 4.29 1aggA4 THR 32 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.12 1aggA4 ASN 33 H -0.08 0.10 0.13 -0.55 8.53 8.14 1aggA4 ASN 33 HA -0.03 0.10 0.40 -0.75 4.76 4.48 1aggA4 ASN 33 HB2 -0.04 0.12 0.28 -0.04 2.88 3.20 1aggA4 ASN 33 HB3 -0.02 0.04 0.17 -0.04 2.79 2.94 1aggA4 ASN 33 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1aggA4 ASN 33 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1aggA4 CYS 34 H -0.09 -0.04 0.08 -0.55 8.50 7.90 1aggA4 CYS 34 HA -0.12 -0.18 0.31 -0.75 4.58 3.83 1aggA4 CYS 34 HB2 0.01 -0.02 -0.36 -0.04 2.97 2.56 1aggA4 CYS 34 HB3 -0.06 0.03 -0.23 -0.04 2.97 2.67 1aggA4 GLU 35 H 0.02 0.30 0.02 -0.55 8.60 8.40 1aggA4 GLU 35 HA 0.05 0.15 0.41 -0.75 4.29 4.14 1aggA4 GLU 35 HB2 0.14 -0.00 -0.14 -0.04 2.09 2.05 1aggA4 GLU 35 HB3 0.07 -0.01 -0.29 -0.04 1.99 1.72 1aggA4 GLU 35 HG2 0.08 0.02 -0.13 -0.04 2.34 2.27 1aggA4 GLU 35 HG3 0.04 0.01 -0.38 -0.04 2.34 1.97 1aggA4 CYS 36 H 0.01 0.32 0.08 -0.55 8.50 8.36 1aggA4 CYS 36 HA -0.02 0.11 0.39 -0.75 4.58 4.30 1aggA4 CYS 36 HB2 -0.05 -0.49 0.03 -0.04 2.97 2.41 1aggA4 CYS 36 HB3 -0.09 0.23 0.13 -0.04 2.97 3.20 1aggA4 THR 37 H -0.11 0.49 0.28 -0.55 8.28 8.39 1aggA4 THR 37 HA -0.61 0.15 0.77 -0.75 4.39 3.95 1aggA4 THR 37 HB -0.11 0.07 -0.08 -0.04 4.32 4.16 1aggA4 THR 37 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 1aggA4 PRO 38 HA -0.06 -0.03 0.46 -0.51 4.44 4.30 1aggA4 PRO 38 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.31 1aggA4 PRO 38 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.97 1aggA4 PRO 38 HG2 0.04 0.08 0.12 -0.04 2.03 2.22 1aggA4 PRO 38 HG3 0.07 0.04 0.05 -0.04 2.03 2.15 1aggA4 PRO 38 HD2 -0.17 0.15 0.20 -0.04 3.68 3.82 1aggA4 PRO 38 HD3 -0.46 0.05 0.12 -0.04 3.65 3.31 1aggA4 ARG 39 H -0.03 0.04 0.04 -0.55 8.46 7.95 1aggA4 ARG 39 HA -0.01 0.20 0.76 -0.75 4.34 4.53 1aggA4 ARG 39 HB2 -0.03 -0.07 0.16 -0.04 1.90 1.92 1aggA4 ARG 39 HB3 -0.02 0.05 0.09 -0.04 1.80 1.87 1aggA4 ARG 39 HG2 -0.03 0.08 -0.27 -0.04 1.67 1.41 1aggA4 ARG 39 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1aggA4 ARG 39 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1aggA4 ARG 39 HD3 -0.01 0.15 -0.10 -0.04 3.22 3.22 1aggA4 LEU 40 H -0.02 0.18 0.04 -0.55 8.37 8.02 1aggA4 LEU 40 HA -0.01 0.12 0.63 -0.75 4.35 4.33 1aggA4 LEU 40 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.68 1aggA4 LEU 40 HB3 -0.02 0.06 0.01 -0.04 1.64 1.66 1aggA4 LEU 40 HG -0.01 0.13 0.02 -0.04 1.64 1.73 1aggA4 LEU 40 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1aggA4 LEU 40 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1aggA4 ILE 41 H -0.02 0.15 -0.00 -0.55 8.25 7.82 1aggA4 ILE 41 HA -0.03 0.01 0.38 -0.75 4.18 3.79 1aggA4 ILE 41 HB -0.04 -0.03 -0.08 -0.04 1.89 1.70 1aggA4 ILE 41 HG12 -0.02 -0.00 0.04 -0.04 1.49 1.48 1aggA4 ILE 41 HG13 -0.02 0.08 0.04 -0.04 1.21 1.26 1aggA4 ILE 41 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1aggA4 ILE 41 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 1aggA4 MET 42 H -0.04 0.07 0.18 -0.55 8.47 8.12 1aggA4 MET 42 HA -0.04 0.17 0.53 -0.75 4.52 4.43 1aggA4 MET 42 HB2 -0.05 -0.12 0.21 -0.04 2.15 2.16 1aggA4 MET 42 HB3 -0.04 0.05 0.02 -0.04 2.03 2.01 1aggA4 MET 42 HG2 -0.03 0.00 0.00 -0.04 2.63 2.57 1aggA4 MET 42 HG3 -0.03 0.10 0.07 -0.04 2.56 2.66 1aggA4 MET 42 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.01 1aggA4 GLU 43 H -0.07 0.01 0.07 -0.55 8.60 8.06 1aggA4 GLU 43 HA -0.16 -0.15 0.31 -0.75 4.29 3.54 1aggA4 GLU 43 HB2 -0.13 -0.05 -0.28 -0.04 2.09 1.59 1aggA4 GLU 43 HB3 -0.16 0.26 0.13 -0.04 1.99 2.18 1aggA4 GLU 43 HG2 -0.30 -0.23 0.03 -0.04 2.34 1.80 1aggA4 GLU 43 HG3 -0.26 0.05 -0.02 -0.04 2.34 2.07 1aggA4 GLY 44 H -0.21 -0.05 -0.10 -0.55 8.43 7.52 1aggA4 GLY 44 HA2 -0.10 0.24 0.65 -0.51 4.01 4.29 1aggA4 GLY 44 HA3 -0.07 0.04 0.30 -0.51 4.01 3.77 1aggA4 LEU 45 H -0.05 0.19 0.03 -0.55 8.37 7.99 1aggA4 LEU 45 HA 0.14 0.16 0.64 -0.75 4.35 4.55 1aggA4 LEU 45 HB2 0.07 0.02 0.06 -0.04 1.64 1.74 1aggA4 LEU 45 HB3 0.04 0.02 0.21 -0.04 1.64 1.87 1aggA4 LEU 45 HG 0.07 0.00 0.03 -0.04 1.64 1.71 1aggA4 LEU 45 HD13 0.10 0.02 -0.09 -0.04 0.93 0.91 1aggA4 LEU 45 HD23 0.20 0.00 0.02 -0.04 0.89 1.07 1aggA4 SER 46 H -0.27 0.17 -0.24 -0.55 8.46 7.58 1aggA4 SER 46 HA 0.02 0.17 0.58 -0.75 4.49 4.51 1aggA4 SER 46 HB2 -0.07 0.09 -0.14 -0.04 3.95 3.78 1aggA4 SER 46 HB3 -0.16 -0.18 0.06 -0.04 3.93 3.61 1aggA4 PHE 47 H -0.28 0.01 0.04 -0.55 8.34 7.55 1aggA4 PHE 47 HA 0.00 -0.02 0.34 -0.75 4.62 4.19 1aggA4 PHE 47 HB2 0.00 0.18 -0.03 -0.04 3.15 3.26 1aggA4 PHE 47 HB3 0.00 0.05 0.04 -0.04 3.06 3.11 1aggA4 PHE 47 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 1aggA4 PHE 47 HE2 0.00 0.04 0.04 -0.04 7.38 7.42 1aggA4 PHE 47 HZ 0.00 0.05 0.02 -0.04 7.32 7.36 1aggA4 ALA 48 H 0.05 0.04 0.01 -0.55 8.40 7.96 1aggA4 ALA 48 HA 0.06 0.20 0.45 -0.75 4.34 4.30 1aggA4 ALA 48 HB3 0.03 0.04 -0.08 -0.04 1.41 1.36