============================================================================= 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 -4.810 -1.535 11.966 -99.200 -91.000 TRP 14 1.040 -6.201 7.688 3.859 -99.200 -91.000 TRP6 14 1.020 -8.459 7.247 3.347 -99.200 -91.000 PHE 47 1.000 5.229 -10.999 17.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA8 GLU 1 H 0.01 0.00 0.08 -0.55 8.60 8.14 1aggA8 GLU 1 HA 0.02 0.01 0.23 -0.75 4.29 3.79 1aggA8 GLU 1 HB2 0.02 -0.06 -0.00 -0.04 2.09 2.00 1aggA8 GLU 1 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 1aggA8 GLU 1 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 1aggA8 GLU 1 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1aggA8 ASP 2 H 0.01 0.18 -0.03 -0.55 8.40 8.02 1aggA8 ASP 2 HA 0.01 0.10 0.75 -0.75 4.63 4.74 1aggA8 ASP 2 HB2 0.01 0.02 -0.03 -0.04 2.71 2.67 1aggA8 ASP 2 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1aggA8 ASN 3 H 0.01 0.17 0.09 -0.55 8.53 8.25 1aggA8 ASN 3 HA 0.01 0.02 0.37 -0.75 4.76 4.40 1aggA8 ASN 3 HB2 0.01 0.20 0.40 -0.04 2.88 3.44 1aggA8 ASN 3 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 1aggA8 ASN 3 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1aggA8 ASN 3 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 1aggA8 CYS 4 H 0.01 -0.01 0.00 -0.55 8.50 7.95 1aggA8 CYS 4 HA 0.01 0.10 0.08 -0.75 4.58 4.02 1aggA8 CYS 4 HB2 0.01 -0.12 0.08 -0.04 2.97 2.89 1aggA8 CYS 4 HB3 0.01 0.11 0.05 -0.04 2.97 3.10 1aggA8 ILE 5 H 0.01 0.26 0.14 -0.55 8.25 8.11 1aggA8 ILE 5 HA 0.01 0.23 0.83 -0.75 4.18 4.50 1aggA8 ILE 5 HB 0.02 -0.09 -0.02 -0.04 1.89 1.75 1aggA8 ILE 5 HG12 0.02 0.16 -0.08 -0.04 1.49 1.55 1aggA8 ILE 5 HG13 0.02 0.00 -0.24 -0.04 1.21 0.95 1aggA8 ILE 5 HG23 0.02 -0.04 -0.09 -0.04 0.93 0.78 1aggA8 ILE 5 HD13 0.04 -0.05 -0.37 -0.04 0.88 0.46 1aggA8 ALA 6 H 0.01 0.34 0.04 -0.55 8.40 8.25 1aggA8 ALA 6 HA 0.00 0.00 0.40 -0.75 4.34 3.99 1aggA8 ALA 6 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1aggA8 GLU 7 H 0.01 -0.04 -0.84 -0.55 8.60 7.18 1aggA8 GLU 7 HA 0.00 0.17 0.51 -0.75 4.29 4.23 1aggA8 GLU 7 HB2 0.02 -0.10 -0.10 -0.04 2.09 1.87 1aggA8 GLU 7 HB3 0.02 0.14 -0.20 -0.04 1.99 1.91 1aggA8 GLU 7 HG2 0.02 0.10 -0.12 -0.04 2.34 2.29 1aggA8 GLU 7 HG3 0.02 -0.11 -0.19 -0.04 2.34 2.01 1aggA8 ASP 8 H -0.00 0.25 0.02 -0.55 8.40 8.12 1aggA8 ASP 8 HA -0.14 0.10 0.51 -0.75 4.63 4.35 1aggA8 ASP 8 HB2 -0.03 -0.05 -0.03 -0.04 2.71 2.55 1aggA8 ASP 8 HB3 -0.17 0.15 -0.60 -0.04 2.70 2.04 1aggA8 TYR 9 H -0.25 0.35 -0.24 -0.55 8.29 7.60 1aggA8 TYR 9 HA 0.01 0.07 0.32 -0.75 4.56 4.21 1aggA8 TYR 9 HB2 0.01 0.06 0.07 -0.04 3.06 3.16 1aggA8 TYR 9 HB3 0.00 -0.01 0.20 -0.04 2.98 3.14 1aggA8 TYR 9 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1aggA8 TYR 9 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.72 1aggA8 GLY 10 H 0.04 -0.01 -0.33 -0.55 8.43 7.59 1aggA8 GLY 10 HA2 0.04 0.12 0.36 -0.51 4.01 4.03 1aggA8 GLY 10 HA3 0.03 -0.03 0.19 -0.51 4.01 3.70 1aggA8 LYS 11 H 0.03 0.09 0.09 -0.55 8.42 8.07 1aggA8 LYS 11 HA 0.02 0.32 0.88 -0.75 4.32 4.79 1aggA8 LYS 11 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1aggA8 LYS 11 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 1aggA8 LYS 11 HG2 0.01 0.09 -0.02 -0.04 1.46 1.50 1aggA8 LYS 11 HG3 0.02 -0.07 0.00 -0.04 1.46 1.37 1aggA8 LYS 11 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1aggA8 LYS 11 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1aggA8 LYS 11 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1aggA8 LYS 11 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1aggA8 CYS 12 H 0.01 0.62 0.07 -0.55 8.50 8.66 1aggA8 CYS 12 HA 0.04 0.14 0.47 -0.75 4.58 4.47 1aggA8 CYS 12 HB2 0.09 0.16 -0.05 -0.04 2.97 3.14 1aggA8 CYS 12 HB3 0.06 -0.07 -0.63 -0.04 2.97 2.29 1aggA8 THR 13 H 0.08 0.49 0.10 -0.55 8.28 8.40 1aggA8 THR 13 HA -0.04 0.03 0.38 -0.75 4.39 4.01 1aggA8 THR 13 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1aggA8 THR 13 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 1aggA8 TRP 14 H 0.08 0.15 0.00 -0.55 7.97 7.66 1aggA8 TRP 14 HA 0.00 0.07 0.64 -0.75 4.62 4.58 1aggA8 TRP 14 HB2 0.01 0.01 0.18 -0.04 3.23 3.38 1aggA8 TRP 14 HB3 0.00 0.05 0.07 -0.04 3.23 3.30 1aggA8 TRP 14 HD1 0.01 -0.02 -0.27 -0.04 7.22 6.90 1aggA8 TRP 14 HE1 0.01 0.34 -0.12 -0.04 10.20 10.39 1aggA8 TRP 14 HE3 0.01 -0.00 0.03 -0.04 7.59 7.58 1aggA8 TRP 14 HZ2 0.02 -0.02 0.08 -0.04 7.44 7.47 1aggA8 TRP 14 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 1aggA8 TRP 14 HH2 0.01 0.02 0.02 -0.04 7.19 7.21 1aggA8 GLY 15 H 0.15 0.18 0.07 -0.55 8.43 8.29 1aggA8 GLY 15 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 1aggA8 GLY 15 HA3 0.08 0.15 0.69 -0.51 4.01 4.42 1aggA8 GLY 16 H 0.07 0.12 0.06 -0.55 8.43 8.13 1aggA8 GLY 16 HA2 0.04 0.09 0.45 -0.51 4.01 4.08 1aggA8 GLY 16 HA3 0.05 0.03 0.15 -0.51 4.01 3.73 1aggA8 THR 17 H 0.04 0.13 0.10 -0.55 8.28 8.01 1aggA8 THR 17 HA 0.03 -0.01 0.75 -0.75 4.39 4.41 1aggA8 THR 17 HB 0.03 0.03 -0.05 -0.04 4.32 4.29 1aggA8 THR 17 HG23 0.02 0.07 -0.24 -0.04 1.22 1.03 1aggA8 LYS 18 H 0.03 0.11 0.16 -0.55 8.42 8.16 1aggA8 LYS 18 HA 0.06 0.15 0.58 -0.75 4.32 4.35 1aggA8 LYS 18 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1aggA8 LYS 18 HB3 0.02 0.06 0.18 -0.04 1.79 2.02 1aggA8 LYS 18 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1aggA8 LYS 18 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1aggA8 LYS 18 HD2 0.09 0.14 -0.26 -0.04 1.69 1.62 1aggA8 LYS 18 HD3 0.05 -0.07 -0.04 -0.04 1.68 1.57 1aggA8 LYS 18 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 1aggA8 LYS 18 HE3 0.05 -0.02 0.05 -0.04 2.99 3.03 1aggA8 CYS 19 H 0.02 0.31 0.14 -0.55 8.50 8.43 1aggA8 CYS 19 HA 0.01 0.08 0.48 -0.75 4.58 4.40 1aggA8 CYS 19 HB2 -0.00 0.12 0.01 -0.04 2.97 3.06 1aggA8 CYS 19 HB3 -0.01 0.02 0.12 -0.04 2.97 3.06 1aggA8 CYS 20 H 0.00 0.56 0.04 -0.55 8.50 8.56 1aggA8 CYS 20 HA 0.00 0.02 0.19 -0.75 4.58 4.04 1aggA8 CYS 20 HB2 0.00 -0.08 -0.39 -0.04 2.97 2.47 1aggA8 CYS 20 HB3 -0.00 0.05 -0.02 -0.04 2.97 2.95 1aggA8 ARG 21 H -0.01 0.14 -0.17 -0.55 8.46 7.88 1aggA8 ARG 21 HA -0.01 0.18 0.53 -0.75 4.34 4.29 1aggA8 ARG 21 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 1aggA8 ARG 21 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.76 1aggA8 ARG 21 HG2 -0.01 -0.06 -0.08 -0.04 1.67 1.47 1aggA8 ARG 21 HG3 -0.02 0.06 -0.08 -0.04 1.67 1.59 1aggA8 ARG 21 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 1aggA8 ARG 21 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1aggA8 GLY 22 H -0.01 0.22 -0.74 -0.55 8.43 7.35 1aggA8 GLY 22 HA2 -0.01 0.05 0.29 -0.51 4.01 3.82 1aggA8 GLY 22 HA3 -0.01 0.07 0.52 -0.51 4.01 4.08 1aggA8 ARG 23 H -0.01 0.29 0.00 -0.55 8.46 8.20 1aggA8 ARG 23 HA -0.02 0.22 0.75 -0.75 4.34 4.53 1aggA8 ARG 23 HB2 -0.01 -0.17 -0.09 -0.04 1.90 1.58 1aggA8 ARG 23 HB3 -0.03 0.08 -0.01 -0.04 1.80 1.80 1aggA8 ARG 23 HG2 -0.02 -0.03 -0.60 -0.04 1.67 0.97 1aggA8 ARG 23 HG3 -0.02 -0.03 -0.18 -0.04 1.67 1.40 1aggA8 ARG 23 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.02 1aggA8 ARG 23 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1aggA8 PRO 24 HA -0.00 0.10 0.53 -0.51 4.44 4.56 1aggA8 PRO 24 HB2 -0.00 0.07 0.04 -0.04 2.28 2.34 1aggA8 PRO 24 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1aggA8 PRO 24 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 1aggA8 PRO 24 HG3 -0.02 0.07 0.05 -0.04 2.03 2.08 1aggA8 PRO 24 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 1aggA8 PRO 24 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 1aggA8 CYS 25 H 0.07 0.20 0.15 -0.55 8.50 8.37 1aggA8 CYS 25 HA 0.10 0.03 0.86 -0.75 4.58 4.81 1aggA8 CYS 25 HB2 0.12 0.01 -0.09 -0.04 2.97 2.97 1aggA8 CYS 25 HB3 0.18 -0.09 -0.01 -0.04 2.97 3.00 1aggA8 ARG 26 H 0.15 0.42 -0.16 -0.55 8.46 8.31 1aggA8 ARG 26 HA 0.34 0.07 0.74 -0.75 4.34 4.73 1aggA8 ARG 26 HB2 0.18 0.12 -0.08 -0.04 1.90 2.08 1aggA8 ARG 26 HB3 0.22 0.09 -0.07 -0.04 1.80 2.00 1aggA8 ARG 26 HG2 0.14 0.03 -0.11 -0.04 1.67 1.69 1aggA8 ARG 26 HG3 0.07 -0.10 -0.34 -0.04 1.67 1.26 1aggA8 ARG 26 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.11 1aggA8 ARG 26 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1aggA8 CYS 27 H 0.13 0.11 0.08 -0.55 8.50 8.28 1aggA8 CYS 27 HA -0.12 -0.31 0.22 -0.75 4.58 3.61 1aggA8 CYS 27 HB2 -0.27 0.09 0.02 -0.04 2.97 2.77 1aggA8 CYS 27 HB3 -0.33 0.05 -0.04 -0.04 2.97 2.61 1aggA8 SER 28 H -0.11 0.09 -0.10 -0.55 8.46 7.79 1aggA8 SER 28 HA -0.07 0.13 0.37 -0.75 4.49 4.17 1aggA8 SER 28 HB2 -0.07 0.39 0.13 -0.04 3.95 4.36 1aggA8 SER 28 HB3 -0.08 -0.06 0.03 -0.04 3.93 3.79 1aggA8 MET 29 H -0.06 0.12 0.12 -0.55 8.47 8.09 1aggA8 MET 29 HA -0.04 0.14 0.35 -0.75 4.52 4.21 1aggA8 MET 29 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.14 1aggA8 MET 29 HB3 -0.04 0.04 -0.00 -0.04 2.03 1.99 1aggA8 MET 29 HG2 -0.05 0.04 0.03 -0.04 2.63 2.61 1aggA8 MET 29 HG3 -0.07 -0.01 0.06 -0.04 2.56 2.49 1aggA8 MET 29 HE3 -0.03 0.00 0.00 -0.04 2.10 2.03 1aggA8 ILE 30 H -0.05 -0.01 -0.12 -0.55 8.25 7.52 1aggA8 ILE 30 HA -0.03 0.14 0.58 -0.75 4.18 4.11 1aggA8 ILE 30 HB -0.05 -0.03 0.12 -0.04 1.89 1.89 1aggA8 ILE 30 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 1aggA8 ILE 30 HG13 -0.04 -0.05 0.01 -0.04 1.21 1.09 1aggA8 ILE 30 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1aggA8 ILE 30 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1aggA8 GLY 31 H -0.09 0.06 -0.19 -0.55 8.43 7.66 1aggA8 GLY 31 HA2 -0.15 0.10 0.27 -0.51 4.01 3.72 1aggA8 GLY 31 HA3 -0.10 0.14 0.36 -0.51 4.01 3.90 1aggA8 THR 32 H -0.10 0.10 -0.01 -0.55 8.28 7.72 1aggA8 THR 32 HA -0.17 0.09 0.65 -0.75 4.39 4.21 1aggA8 THR 32 HB -0.07 0.01 0.09 -0.04 4.32 4.31 1aggA8 THR 32 HG23 -0.06 0.02 0.00 -0.04 1.22 1.15 1aggA8 ASN 33 H -0.12 0.10 0.17 -0.55 8.53 8.13 1aggA8 ASN 33 HA -0.07 0.07 0.40 -0.75 4.76 4.41 1aggA8 ASN 33 HB2 -0.05 -0.06 -0.11 -0.04 2.88 2.61 1aggA8 ASN 33 HB3 -0.06 0.07 0.38 -0.04 2.79 3.13 1aggA8 ASN 33 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.95 1aggA8 ASN 33 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1aggA8 CYS 34 H -0.17 -0.05 0.10 -0.55 8.50 7.83 1aggA8 CYS 34 HA -0.18 -0.19 0.17 -0.75 4.58 3.62 1aggA8 CYS 34 HB2 -0.20 0.00 -0.29 -0.04 2.97 2.44 1aggA8 CYS 34 HB3 -0.27 0.04 -0.21 -0.04 2.97 2.49 1aggA8 GLU 35 H 0.00 0.14 -0.15 -0.55 8.60 8.05 1aggA8 GLU 35 HA 0.05 0.17 0.64 -0.75 4.29 4.39 1aggA8 GLU 35 HB2 0.27 0.22 0.04 -0.04 2.09 2.58 1aggA8 GLU 35 HB3 0.18 -0.08 0.05 -0.04 1.99 2.11 1aggA8 GLU 35 HG2 0.03 0.09 -0.08 -0.04 2.34 2.34 1aggA8 GLU 35 HG3 0.01 -0.14 -0.24 -0.04 2.34 1.93 1aggA8 CYS 36 H 0.10 0.22 -0.01 -0.55 8.50 8.26 1aggA8 CYS 36 HA 0.03 0.16 0.71 -0.75 4.58 4.72 1aggA8 CYS 36 HB2 0.01 -0.06 -0.09 -0.04 2.97 2.80 1aggA8 CYS 36 HB3 -0.04 -0.26 -0.18 -0.04 2.97 2.45 1aggA8 THR 37 H -0.07 0.32 0.21 -0.55 8.28 8.19 1aggA8 THR 37 HA -0.16 0.04 0.32 -0.75 4.39 3.83 1aggA8 THR 37 HB -0.14 0.15 0.01 -0.04 4.32 4.29 1aggA8 THR 37 HG23 -0.06 0.05 0.08 -0.04 1.22 1.25 1aggA8 PRO 38 HA -0.52 0.08 0.54 -0.51 4.44 4.03 1aggA8 PRO 38 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.20 1aggA8 PRO 38 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1aggA8 PRO 38 HG2 -0.07 0.04 -0.01 -0.04 2.03 1.94 1aggA8 PRO 38 HG3 -0.04 0.03 0.04 -0.04 2.03 2.01 1aggA8 PRO 38 HD2 -0.13 0.06 0.18 -0.04 3.68 3.76 1aggA8 PRO 38 HD3 -0.12 0.13 0.13 -0.04 3.65 3.75 1aggA8 ARG 39 H 0.04 0.06 0.08 -0.55 8.46 8.09 1aggA8 ARG 39 HA -0.05 0.03 0.27 -0.75 4.34 3.84 1aggA8 ARG 39 HB2 0.05 -0.20 0.06 -0.04 1.90 1.77 1aggA8 ARG 39 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 1aggA8 ARG 39 HG2 0.11 0.06 -0.07 -0.04 1.67 1.73 1aggA8 ARG 39 HG3 0.28 -0.03 -0.01 -0.04 1.67 1.86 1aggA8 ARG 39 HD2 0.09 0.02 -0.09 -0.04 3.22 3.20 1aggA8 ARG 39 HD3 0.13 0.05 -0.06 -0.04 3.22 3.30 1aggA8 LEU 40 H -0.10 0.06 0.15 -0.55 8.37 7.93 1aggA8 LEU 40 HA -0.10 0.06 0.22 -0.75 4.35 3.77 1aggA8 LEU 40 HB2 -0.19 -0.00 0.10 -0.04 1.64 1.51 1aggA8 LEU 40 HB3 -0.17 0.06 0.13 -0.04 1.64 1.62 1aggA8 LEU 40 HG -0.47 -0.22 0.05 -0.04 1.64 0.96 1aggA8 LEU 40 HD13 -0.79 0.03 0.01 -0.04 0.93 0.13 1aggA8 LEU 40 HD23 -0.33 0.02 0.09 -0.04 0.89 0.62 1aggA8 ILE 41 H -0.08 0.05 0.08 -0.55 8.25 7.75 1aggA8 ILE 41 HA -0.04 -0.07 0.39 -0.75 4.18 3.71 1aggA8 ILE 41 HB -0.03 0.16 0.26 -0.04 1.89 2.24 1aggA8 ILE 41 HG12 -0.10 -0.10 -0.25 -0.04 1.49 1.00 1aggA8 ILE 41 HG13 -0.01 -0.07 -0.03 -0.04 1.21 1.06 1aggA8 ILE 41 HG23 -0.00 0.04 -0.04 -0.04 0.93 0.88 1aggA8 ILE 41 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 1aggA8 MET 42 H -0.02 0.00 0.09 -0.55 8.47 8.00 1aggA8 MET 42 HA -0.02 -0.02 0.22 -0.75 4.52 3.95 1aggA8 MET 42 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 1aggA8 MET 42 HB3 -0.00 0.02 0.11 -0.04 2.03 2.11 1aggA8 MET 42 HG2 -0.00 0.04 -0.10 -0.04 2.63 2.53 1aggA8 MET 42 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 1aggA8 MET 42 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1aggA8 GLU 43 H 0.00 0.01 0.08 -0.55 8.60 8.14 1aggA8 GLU 43 HA 0.03 -0.07 0.36 -0.75 4.29 3.85 1aggA8 GLU 43 HB2 0.02 -0.07 -0.03 -0.04 2.09 1.97 1aggA8 GLU 43 HB3 0.02 0.19 0.22 -0.04 1.99 2.38 1aggA8 GLU 43 HG2 0.03 0.08 -0.07 -0.04 2.34 2.34 1aggA8 GLU 43 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 1aggA8 GLY 44 H 0.07 0.06 0.08 -0.55 8.43 8.09 1aggA8 GLY 44 HA2 0.09 -0.09 0.32 -0.51 4.01 3.82 1aggA8 GLY 44 HA3 0.14 0.00 0.36 -0.51 4.01 4.01 1aggA8 LEU 45 H 0.03 0.12 0.15 -0.55 8.37 8.12 1aggA8 LEU 45 HA 0.04 0.11 0.71 -0.75 4.35 4.45 1aggA8 LEU 45 HB2 0.02 0.08 -0.43 -0.04 1.64 1.27 1aggA8 LEU 45 HB3 0.01 0.08 -0.07 -0.04 1.64 1.62 1aggA8 LEU 45 HG 0.03 -0.01 -0.11 -0.04 1.64 1.51 1aggA8 LEU 45 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1aggA8 LEU 45 HD23 0.04 0.00 -0.55 -0.04 0.89 0.34 1aggA8 SER 46 H -0.01 0.33 0.02 -0.55 8.46 8.25 1aggA8 SER 46 HA -0.12 -0.09 0.38 -0.75 4.49 3.90 1aggA8 SER 46 HB2 0.06 -0.10 -0.11 -0.04 3.95 3.75 1aggA8 SER 46 HB3 0.12 0.21 0.28 -0.04 3.93 4.50 1aggA8 PHE 47 H -0.23 0.09 -0.00 -0.55 8.34 7.64 1aggA8 PHE 47 HA 0.01 -0.12 0.32 -0.75 4.62 4.06 1aggA8 PHE 47 HB2 0.01 0.24 0.04 -0.04 3.15 3.40 1aggA8 PHE 47 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.01 1aggA8 PHE 47 HD2 0.01 0.05 -0.12 -0.04 7.28 7.17 1aggA8 PHE 47 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1aggA8 PHE 47 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1aggA8 ALA 48 H 0.08 0.02 -0.01 -0.55 8.40 7.94 1aggA8 ALA 48 HA 0.06 0.27 0.48 -0.75 4.34 4.39 1aggA8 ALA 48 HB3 0.03 0.01 -0.00 -0.04 1.41 1.41