============================================================================= 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 -3.464 -2.577 12.396 -99.200 -91.000 TRP 14 1.040 -5.721 7.954 3.438 -99.200 -91.000 TRP6 14 1.020 -8.015 7.449 3.605 -99.200 -91.000 PHE 47 1.000 0.752 -3.073 -12.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA2 GLU 1 H 0.00 0.00 0.00 -0.55 8.60 8.06 1aggA2 GLU 1 HA 0.00 -0.03 0.18 -0.75 4.29 3.68 1aggA2 GLU 1 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1aggA2 GLU 1 HB3 0.00 -0.07 0.10 -0.04 1.99 1.99 1aggA2 GLU 1 HG2 0.00 -0.00 -0.14 -0.04 2.34 2.15 1aggA2 GLU 1 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1aggA2 ASP 2 H 0.00 0.10 0.08 -0.55 8.40 8.04 1aggA2 ASP 2 HA 0.00 0.10 0.65 -0.75 4.63 4.63 1aggA2 ASP 2 HB2 0.00 0.05 0.05 -0.04 2.71 2.76 1aggA2 ASP 2 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 1aggA2 ASN 3 H 0.00 0.19 0.19 -0.55 8.53 8.37 1aggA2 ASN 3 HA 0.00 0.06 0.31 -0.75 4.76 4.38 1aggA2 ASN 3 HB2 0.00 0.19 0.08 -0.04 2.88 3.11 1aggA2 ASN 3 HB3 0.00 0.01 0.19 -0.04 2.79 2.96 1aggA2 ASN 3 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1aggA2 ASN 3 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1aggA2 CYS 4 H 0.00 0.01 -0.57 -0.55 8.50 7.39 1aggA2 CYS 4 HA 0.00 0.18 0.45 -0.75 4.58 4.46 1aggA2 CYS 4 HB2 0.00 -0.15 0.08 -0.04 2.97 2.87 1aggA2 CYS 4 HB3 0.00 0.08 -0.15 -0.04 2.97 2.86 1aggA2 ILE 5 H 0.00 0.25 0.20 -0.55 8.25 8.15 1aggA2 ILE 5 HA -0.01 0.19 0.82 -0.75 4.18 4.42 1aggA2 ILE 5 HB -0.01 -0.03 -0.04 -0.04 1.89 1.77 1aggA2 ILE 5 HG12 -0.01 0.07 -0.14 -0.04 1.49 1.38 1aggA2 ILE 5 HG13 0.00 -0.01 -0.16 -0.04 1.21 1.00 1aggA2 ILE 5 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1aggA2 ILE 5 HD13 -0.01 -0.01 -0.36 -0.04 0.88 0.46 1aggA2 ALA 6 H -0.01 0.32 -0.04 -0.55 8.40 8.13 1aggA2 ALA 6 HA -0.01 0.04 0.30 -0.75 4.34 3.92 1aggA2 ALA 6 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1aggA2 GLU 7 H -0.02 -0.03 -0.97 -0.55 8.60 7.03 1aggA2 GLU 7 HA -0.02 0.17 0.57 -0.75 4.29 4.26 1aggA2 GLU 7 HB2 -0.02 -0.07 -0.14 -0.04 2.09 1.81 1aggA2 GLU 7 HB3 -0.01 0.11 -0.15 -0.04 1.99 1.90 1aggA2 GLU 7 HG2 0.00 0.06 -0.09 -0.04 2.34 2.26 1aggA2 GLU 7 HG3 -0.00 0.08 -0.15 -0.04 2.34 2.23 1aggA2 ASP 8 H -0.04 0.26 0.07 -0.55 8.40 8.14 1aggA2 ASP 8 HA -0.26 0.11 0.47 -0.75 4.63 4.20 1aggA2 ASP 8 HB2 -0.08 0.02 0.03 -0.04 2.71 2.64 1aggA2 ASP 8 HB3 -0.43 0.05 -0.07 -0.04 2.70 2.22 1aggA2 TYR 9 H -0.54 0.24 -0.25 -0.55 8.29 7.20 1aggA2 TYR 9 HA -0.02 0.12 0.30 -0.75 4.56 4.21 1aggA2 TYR 9 HB2 -0.01 0.12 0.22 -0.04 3.06 3.35 1aggA2 TYR 9 HB3 -0.01 -0.02 0.18 -0.04 2.98 3.08 1aggA2 TYR 9 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 1aggA2 TYR 9 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1aggA2 GLY 10 H -0.05 0.05 -0.36 -0.55 8.43 7.52 1aggA2 GLY 10 HA2 0.01 0.13 0.54 -0.51 4.01 4.18 1aggA2 GLY 10 HA3 -0.01 0.00 0.14 -0.51 4.01 3.63 1aggA2 LYS 11 H -0.01 0.09 0.10 -0.55 8.42 8.04 1aggA2 LYS 11 HA -0.03 0.23 0.34 -0.75 4.32 4.10 1aggA2 LYS 11 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 1aggA2 LYS 11 HB3 -0.03 0.07 0.02 -0.04 1.79 1.81 1aggA2 LYS 11 HG2 -0.01 0.07 0.02 -0.04 1.46 1.49 1aggA2 LYS 11 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.46 1aggA2 LYS 11 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1aggA2 LYS 11 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1aggA2 LYS 11 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1aggA2 LYS 11 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1aggA2 CYS 12 H -0.06 0.59 0.18 -0.55 8.50 8.66 1aggA2 CYS 12 HA -0.03 0.15 0.64 -0.75 4.58 4.59 1aggA2 CYS 12 HB2 -0.01 0.15 0.02 -0.04 2.97 3.09 1aggA2 CYS 12 HB3 -0.02 0.00 -0.30 -0.04 2.97 2.61 1aggA2 THR 13 H -0.01 0.49 0.13 -0.55 8.28 8.33 1aggA2 THR 13 HA -0.17 0.00 0.42 -0.75 4.39 3.90 1aggA2 THR 13 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 1aggA2 THR 13 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.98 1aggA2 TRP 14 H -0.02 0.15 0.00 -0.55 7.97 7.55 1aggA2 TRP 14 HA 0.00 0.08 0.65 -0.75 4.62 4.60 1aggA2 TRP 14 HB2 0.00 0.01 0.18 -0.04 3.23 3.38 1aggA2 TRP 14 HB3 0.00 0.05 0.07 -0.04 3.23 3.31 1aggA2 TRP 14 HD1 0.00 0.02 -0.12 -0.04 7.22 7.08 1aggA2 TRP 14 HE1 0.00 0.19 -0.08 -0.04 10.20 10.27 1aggA2 TRP 14 HE3 0.01 -0.00 0.03 -0.04 7.59 7.59 1aggA2 TRP 14 HZ2 0.01 0.08 0.06 -0.04 7.44 7.55 1aggA2 TRP 14 HZ3 0.01 0.03 0.02 -0.04 7.13 7.15 1aggA2 TRP 14 HH2 0.01 0.03 0.04 -0.04 7.19 7.24 1aggA2 GLY 15 H 0.17 0.19 0.07 -0.55 8.43 8.32 1aggA2 GLY 15 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 1aggA2 GLY 15 HA3 0.08 0.14 0.69 -0.51 4.01 4.42 1aggA2 GLY 16 H 0.07 0.12 0.08 -0.55 8.43 8.16 1aggA2 GLY 16 HA2 0.03 0.09 0.48 -0.51 4.01 4.10 1aggA2 GLY 16 HA3 0.03 0.01 0.16 -0.51 4.01 3.71 1aggA2 THR 17 H 0.02 0.10 0.14 -0.55 8.28 7.99 1aggA2 THR 17 HA 0.02 0.12 0.82 -0.75 4.39 4.60 1aggA2 THR 17 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1aggA2 THR 17 HG23 0.01 0.06 0.15 -0.04 1.22 1.40 1aggA2 LYS 18 H 0.03 0.15 0.19 -0.55 8.42 8.23 1aggA2 LYS 18 HA 0.05 0.13 0.61 -0.75 4.32 4.35 1aggA2 LYS 18 HB2 0.03 0.10 -0.03 -0.04 1.87 1.93 1aggA2 LYS 18 HB3 0.05 0.03 0.13 -0.04 1.79 1.97 1aggA2 LYS 18 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 1aggA2 LYS 18 HG3 0.05 0.03 0.01 -0.04 1.46 1.50 1aggA2 LYS 18 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.77 1aggA2 LYS 18 HD3 0.11 0.07 -0.24 -0.04 1.68 1.58 1aggA2 LYS 18 HE2 0.07 0.04 0.01 -0.04 2.99 3.07 1aggA2 LYS 18 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1aggA2 CYS 19 H 0.03 0.28 0.10 -0.55 8.50 8.36 1aggA2 CYS 19 HA -0.00 0.02 0.65 -0.75 4.58 4.48 1aggA2 CYS 19 HB2 -0.01 0.17 0.18 -0.04 2.97 3.27 1aggA2 CYS 19 HB3 -0.03 0.16 0.18 -0.04 2.97 3.24 1aggA2 CYS 20 H -0.00 0.11 0.19 -0.55 8.50 8.25 1aggA2 CYS 20 HA 0.00 0.00 0.17 -0.75 4.58 4.00 1aggA2 CYS 20 HB2 -0.00 -0.06 -0.40 -0.04 2.97 2.46 1aggA2 CYS 20 HB3 -0.01 -0.01 0.01 -0.04 2.97 2.93 1aggA2 ARG 21 H -0.00 0.14 0.08 -0.55 8.46 8.12 1aggA2 ARG 21 HA 0.00 0.19 0.57 -0.75 4.34 4.34 1aggA2 ARG 21 HB2 -0.00 0.04 0.18 -0.04 1.90 2.07 1aggA2 ARG 21 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 1aggA2 ARG 21 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 1aggA2 ARG 21 HG3 -0.00 0.05 -0.02 -0.04 1.67 1.65 1aggA2 ARG 21 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1aggA2 ARG 21 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 1aggA2 GLY 22 H -0.00 0.21 -0.46 -0.55 8.43 7.63 1aggA2 GLY 22 HA2 -0.00 0.03 0.20 -0.51 4.01 3.72 1aggA2 GLY 22 HA3 -0.01 0.06 0.56 -0.51 4.01 4.12 1aggA2 ARG 23 H -0.00 0.32 0.11 -0.55 8.46 8.33 1aggA2 ARG 23 HA -0.02 0.14 0.65 -0.75 4.34 4.35 1aggA2 ARG 23 HB2 -0.02 -0.10 0.08 -0.04 1.90 1.82 1aggA2 ARG 23 HB3 -0.04 0.10 0.13 -0.04 1.80 1.95 1aggA2 ARG 23 HG2 -0.05 0.06 -0.18 -0.04 1.67 1.46 1aggA2 ARG 23 HG3 -0.05 0.10 -0.05 -0.04 1.67 1.63 1aggA2 ARG 23 HD2 -0.03 -0.05 -0.14 -0.04 3.22 2.96 1aggA2 ARG 23 HD3 -0.02 0.02 -0.33 -0.04 3.22 2.85 1aggA2 PRO 24 HA 0.05 0.06 0.66 -0.51 4.44 4.71 1aggA2 PRO 24 HB2 0.07 0.03 0.12 -0.04 2.28 2.46 1aggA2 PRO 24 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1aggA2 PRO 24 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 1aggA2 PRO 24 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 1aggA2 PRO 24 HD2 -0.01 0.28 0.16 -0.04 3.68 4.07 1aggA2 PRO 24 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 1aggA2 CYS 25 H 0.18 0.17 0.17 -0.55 8.50 8.46 1aggA2 CYS 25 HA 0.05 0.17 0.80 -0.75 4.58 4.84 1aggA2 CYS 25 HB2 0.20 -0.07 -0.08 -0.04 2.97 2.98 1aggA2 CYS 25 HB3 0.02 -0.07 -0.22 -0.04 2.97 2.67 1aggA2 ARG 26 H 0.04 0.70 0.16 -0.55 8.46 8.81 1aggA2 ARG 26 HA 0.33 0.06 0.66 -0.75 4.34 4.63 1aggA2 ARG 26 HB2 0.14 -0.01 -0.06 -0.04 1.90 1.93 1aggA2 ARG 26 HB3 0.10 0.02 0.03 -0.04 1.80 1.91 1aggA2 ARG 26 HG2 0.10 0.14 -0.07 -0.04 1.67 1.80 1aggA2 ARG 26 HG3 0.19 -0.03 0.07 -0.04 1.67 1.86 1aggA2 ARG 26 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.23 1aggA2 ARG 26 HD3 0.09 -0.01 -0.04 -0.04 3.22 3.23 1aggA2 CYS 27 H -0.17 0.12 0.08 -0.55 8.50 7.97 1aggA2 CYS 27 HA -0.33 -0.26 0.30 -0.75 4.58 3.54 1aggA2 CYS 27 HB2 -0.36 0.09 0.04 -0.04 2.97 2.71 1aggA2 CYS 27 HB3 -0.39 0.05 -0.03 -0.04 2.97 2.56 1aggA2 SER 28 H -0.16 0.10 0.02 -0.55 8.46 7.87 1aggA2 SER 28 HA -0.04 0.10 0.40 -0.75 4.49 4.20 1aggA2 SER 28 HB2 -0.08 0.14 0.03 -0.04 3.95 4.00 1aggA2 SER 28 HB3 -0.04 -0.17 0.15 -0.04 3.93 3.82 1aggA2 MET 29 H -0.03 0.12 0.12 -0.55 8.47 8.14 1aggA2 MET 29 HA -0.01 0.13 0.32 -0.75 4.52 4.21 1aggA2 MET 29 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1aggA2 MET 29 HB3 -0.01 0.04 -0.01 -0.04 2.03 2.01 1aggA2 MET 29 HG2 -0.01 0.01 0.03 -0.04 2.63 2.61 1aggA2 MET 29 HG3 -0.01 0.04 0.04 -0.04 2.56 2.59 1aggA2 MET 29 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 1aggA2 ILE 30 H -0.03 -0.01 -0.27 -0.55 8.25 7.39 1aggA2 ILE 30 HA -0.01 0.13 0.57 -0.75 4.18 4.12 1aggA2 ILE 30 HB -0.03 0.02 0.10 -0.04 1.89 1.94 1aggA2 ILE 30 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.41 1aggA2 ILE 30 HG13 -0.02 0.02 0.02 -0.04 1.21 1.19 1aggA2 ILE 30 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1aggA2 ILE 30 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.80 1aggA2 GLY 31 H -0.05 0.09 -0.20 -0.55 8.43 7.72 1aggA2 GLY 31 HA2 -0.06 0.09 0.26 -0.51 4.01 3.80 1aggA2 GLY 31 HA3 -0.01 0.15 0.47 -0.51 4.01 4.10 1aggA2 THR 32 H -0.04 0.11 -0.05 -0.55 8.28 7.75 1aggA2 THR 32 HA -0.10 0.09 0.68 -0.75 4.39 4.32 1aggA2 THR 32 HB -0.04 0.01 0.09 -0.04 4.32 4.34 1aggA2 THR 32 HG23 -0.01 0.02 0.00 -0.04 1.22 1.20 1aggA2 ASN 33 H -0.10 0.11 0.15 -0.55 8.53 8.14 1aggA2 ASN 33 HA -0.08 0.10 0.39 -0.75 4.76 4.42 1aggA2 ASN 33 HB2 -0.06 0.12 0.27 -0.04 2.88 3.17 1aggA2 ASN 33 HB3 -0.05 0.03 0.20 -0.04 2.79 2.92 1aggA2 ASN 33 HD21 -0.04 -0.02 -0.26 -0.04 7.03 6.67 1aggA2 ASN 33 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.65 1aggA2 CYS 34 H -0.21 -0.00 0.12 -0.55 8.50 7.87 1aggA2 CYS 34 HA -0.28 -0.21 0.40 -0.75 4.58 3.73 1aggA2 CYS 34 HB2 -0.38 0.02 -0.35 -0.04 2.97 2.22 1aggA2 CYS 34 HB3 -0.56 0.04 -0.18 -0.04 2.97 2.22 1aggA2 GLU 35 H -0.16 0.25 0.06 -0.55 8.60 8.21 1aggA2 GLU 35 HA -0.05 0.24 0.58 -0.75 4.29 4.31 1aggA2 GLU 35 HB2 0.09 0.12 -0.04 -0.04 2.09 2.22 1aggA2 GLU 35 HB3 0.04 -0.08 -0.17 -0.04 1.99 1.75 1aggA2 GLU 35 HG2 -0.01 0.07 -0.27 -0.04 2.34 2.08 1aggA2 GLU 35 HG3 -0.02 -0.08 -0.19 -0.04 2.34 2.01 1aggA2 CYS 36 H -0.04 0.12 0.07 -0.55 8.50 8.10 1aggA2 CYS 36 HA -0.05 0.19 0.52 -0.75 4.58 4.49 1aggA2 CYS 36 HB2 -0.11 -0.60 -0.06 -0.04 2.97 2.15 1aggA2 CYS 36 HB3 -0.10 0.35 0.15 -0.04 2.97 3.33 1aggA2 THR 37 H -0.10 0.54 0.29 -0.55 8.28 8.46 1aggA2 THR 37 HA -0.44 0.08 0.77 -0.75 4.39 4.05 1aggA2 THR 37 HB -0.04 0.08 -0.02 -0.04 4.32 4.30 1aggA2 THR 37 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1aggA2 PRO 38 HA -0.06 0.04 0.41 -0.51 4.44 4.32 1aggA2 PRO 38 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1aggA2 PRO 38 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.03 1aggA2 PRO 38 HG2 0.01 0.06 -0.00 -0.04 2.03 2.05 1aggA2 PRO 38 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1aggA2 PRO 38 HD2 -0.13 0.12 0.20 -0.04 3.68 3.84 1aggA2 PRO 38 HD3 -0.33 0.07 0.12 -0.04 3.65 3.47 1aggA2 ARG 39 H -0.02 0.05 0.12 -0.55 8.46 8.06 1aggA2 ARG 39 HA -0.01 0.12 0.36 -0.75 4.34 4.06 1aggA2 ARG 39 HB2 -0.01 -0.05 0.12 -0.04 1.90 1.91 1aggA2 ARG 39 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 1aggA2 ARG 39 HG2 -0.02 0.27 -0.08 -0.04 1.67 1.81 1aggA2 ARG 39 HG3 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1aggA2 ARG 39 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1aggA2 ARG 39 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1aggA2 LEU 40 H -0.01 0.25 0.18 -0.55 8.37 8.24 1aggA2 LEU 40 HA -0.01 0.11 0.74 -0.75 4.35 4.43 1aggA2 LEU 40 HB2 -0.00 0.00 0.01 -0.04 1.64 1.61 1aggA2 LEU 40 HB3 0.00 0.05 -0.04 -0.04 1.64 1.62 1aggA2 LEU 40 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 1aggA2 LEU 40 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1aggA2 LEU 40 HD23 0.01 0.02 0.08 -0.04 0.89 0.96 1aggA2 ILE 41 H -0.02 0.19 0.01 -0.55 8.25 7.88 1aggA2 ILE 41 HA -0.04 0.10 0.55 -0.75 4.18 4.03 1aggA2 ILE 41 HB -0.03 0.01 0.15 -0.04 1.89 1.98 1aggA2 ILE 41 HG12 -0.02 0.00 -0.09 -0.04 1.49 1.34 1aggA2 ILE 41 HG13 -0.03 0.02 -0.02 -0.04 1.21 1.14 1aggA2 ILE 41 HG23 -0.06 0.00 -0.08 -0.04 0.93 0.75 1aggA2 ILE 41 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.69 1aggA2 MET 42 H -0.06 0.27 0.09 -0.55 8.47 8.23 1aggA2 MET 42 HA -0.05 0.15 0.75 -0.75 4.52 4.61 1aggA2 MET 42 HB2 -0.03 0.02 0.14 -0.04 2.15 2.25 1aggA2 MET 42 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 1aggA2 MET 42 HG2 -0.02 0.00 -0.43 -0.04 2.63 2.14 1aggA2 MET 42 HG3 -0.01 0.00 -0.08 -0.04 2.56 2.43 1aggA2 MET 42 HE3 -0.01 -0.03 -0.12 -0.04 2.10 1.90 1aggA2 GLU 43 H -0.12 0.33 -0.02 -0.55 8.60 8.24 1aggA2 GLU 43 HA -0.47 0.05 0.62 -0.75 4.29 3.74 1aggA2 GLU 43 HB2 -0.34 0.06 -0.26 -0.04 2.09 1.51 1aggA2 GLU 43 HB3 -0.26 0.03 -0.08 -0.04 1.99 1.64 1aggA2 GLU 43 HG2 -0.67 0.02 -0.14 -0.04 2.34 1.50 1aggA2 GLU 43 HG3 -1.79 -0.03 0.04 -0.04 2.34 0.52 1aggA2 GLY 44 H -0.41 0.09 0.03 -0.55 8.43 7.59 1aggA2 GLY 44 HA2 0.06 0.05 0.26 -0.51 4.01 3.87 1aggA2 GLY 44 HA3 -0.05 0.15 0.47 -0.51 4.01 4.07 1aggA2 LEU 45 H 0.09 -0.01 -0.17 -0.55 8.37 7.73 1aggA2 LEU 45 HA 0.03 0.16 0.43 -0.75 4.35 4.21 1aggA2 LEU 45 HB2 0.00 0.15 -0.22 -0.04 1.64 1.53 1aggA2 LEU 45 HB3 0.02 -0.12 -0.01 -0.04 1.64 1.49 1aggA2 LEU 45 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 1aggA2 LEU 45 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1aggA2 LEU 45 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 1aggA2 SER 46 H 0.06 0.17 -0.01 -0.55 8.46 8.13 1aggA2 SER 46 HA 0.05 0.20 0.74 -0.75 4.49 4.72 1aggA2 SER 46 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 1aggA2 SER 46 HB3 0.04 0.00 0.19 -0.04 3.93 4.12 1aggA2 PHE 47 H 0.12 0.37 -0.14 -0.55 8.34 8.14 1aggA2 PHE 47 HA -0.01 0.12 0.72 -0.75 4.62 4.69 1aggA2 PHE 47 HB2 -0.00 -0.00 -0.22 -0.04 3.15 2.88 1aggA2 PHE 47 HB3 -0.00 -0.03 0.01 -0.04 3.06 3.00 1aggA2 PHE 47 HD2 -0.01 0.09 -0.01 -0.04 7.28 7.31 1aggA2 PHE 47 HE2 -0.01 0.07 -0.00 -0.04 7.38 7.40 1aggA2 PHE 47 HZ -0.01 0.05 -0.00 -0.04 7.32 7.31 1aggA2 ALA 48 H -0.50 0.15 0.04 -0.55 8.40 7.55 1aggA2 ALA 48 HA -0.17 0.19 0.51 -0.75 4.34 4.12 1aggA2 ALA 48 HB3 -0.21 0.03 0.06 -0.04 1.41 1.25