============================================================================= 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 -3.518 -2.813 13.280 -99.200 -91.000 TRP 14 1.040 -5.809 7.890 3.406 -99.200 -91.000 TRP6 14 1.020 -8.106 7.388 3.538 -99.200 -91.000 PHE 47 1.000 -7.545 -16.526 7.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA18 GLU 1 HA 0.00 -0.11 0.16 -0.75 4.29 3.59 1aggA18 GLU 1 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1aggA18 GLU 1 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1aggA18 GLU 1 HG2 0.00 0.01 -0.15 -0.04 2.34 2.16 1aggA18 GLU 1 HG3 0.00 -0.17 -0.12 -0.04 2.34 2.01 1aggA18 ASP 2 H 0.00 0.14 -0.01 -0.55 8.40 7.99 1aggA18 ASP 2 HA 0.00 0.10 0.68 -0.75 4.63 4.66 1aggA18 ASP 2 HB2 0.00 0.00 0.05 -0.04 2.71 2.72 1aggA18 ASP 2 HB3 0.00 0.11 -0.05 -0.04 2.70 2.72 1aggA18 ASN 3 H 0.00 0.21 0.08 -0.55 8.53 8.28 1aggA18 ASN 3 HA 0.01 0.04 0.30 -0.75 4.76 4.36 1aggA18 ASN 3 HB2 0.01 0.21 0.09 -0.04 2.88 3.14 1aggA18 ASN 3 HB3 0.01 0.00 0.21 -0.04 2.79 2.96 1aggA18 ASN 3 HD21 0.00 0.08 -0.20 -0.04 7.03 6.87 1aggA18 ASN 3 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 1aggA18 CYS 4 H 0.00 -0.04 -0.54 -0.55 8.50 7.38 1aggA18 CYS 4 HA 0.01 0.23 0.70 -0.75 4.58 4.76 1aggA18 CYS 4 HB2 0.01 -0.16 0.09 -0.04 2.97 2.86 1aggA18 CYS 4 HB3 0.01 0.18 -0.13 -0.04 2.97 2.99 1aggA18 ILE 5 H 0.01 0.31 0.13 -0.55 8.25 8.16 1aggA18 ILE 5 HA 0.00 0.19 0.82 -0.75 4.18 4.44 1aggA18 ILE 5 HB 0.00 -0.06 -0.14 -0.04 1.89 1.65 1aggA18 ILE 5 HG12 0.00 0.09 -0.17 -0.04 1.49 1.37 1aggA18 ILE 5 HG13 0.01 0.03 -0.34 -0.04 1.21 0.87 1aggA18 ILE 5 HG23 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1aggA18 ILE 5 HD13 0.01 -0.01 -0.42 -0.04 0.88 0.41 1aggA18 ALA 6 H 0.00 0.29 -0.01 -0.55 8.40 8.14 1aggA18 ALA 6 HA -0.00 0.01 0.38 -0.75 4.34 3.97 1aggA18 ALA 6 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1aggA18 GLU 7 H -0.00 -0.11 -0.86 -0.55 8.60 7.08 1aggA18 GLU 7 HA -0.01 -0.10 0.20 -0.75 4.29 3.63 1aggA18 GLU 7 HB2 -0.04 -0.24 -0.15 -0.04 2.09 1.62 1aggA18 GLU 7 HB3 -0.02 0.07 -0.18 -0.04 1.99 1.83 1aggA18 GLU 7 HG2 -0.06 -0.06 -0.44 -0.04 2.34 1.73 1aggA18 GLU 7 HG3 -0.04 0.06 -0.22 -0.04 2.34 2.10 1aggA18 ASP 8 H -0.01 0.00 -0.25 -0.55 8.40 7.59 1aggA18 ASP 8 HA -0.11 0.02 0.28 -0.75 4.63 4.07 1aggA18 ASP 8 HB2 0.06 0.00 0.09 -0.04 2.71 2.82 1aggA18 ASP 8 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 1aggA18 TYR 9 H -0.31 0.18 0.01 -0.55 8.29 7.61 1aggA18 TYR 9 HA -0.01 0.29 0.33 -0.75 4.56 4.42 1aggA18 TYR 9 HB2 -0.00 0.11 0.05 -0.04 3.06 3.17 1aggA18 TYR 9 HB3 -0.01 0.01 0.21 -0.04 2.98 3.15 1aggA18 TYR 9 HD2 -0.00 0.03 -0.06 -0.04 7.15 7.07 1aggA18 TYR 9 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1aggA18 GLY 10 H -0.01 -0.10 -0.30 -0.55 8.43 7.47 1aggA18 GLY 10 HA2 0.02 0.15 0.32 -0.51 4.01 3.99 1aggA18 GLY 10 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 1aggA18 LYS 11 H 0.00 0.08 0.12 -0.55 8.42 8.07 1aggA18 LYS 11 HA -0.02 0.24 0.60 -0.75 4.32 4.38 1aggA18 LYS 11 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.88 1aggA18 LYS 11 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 1aggA18 LYS 11 HG2 -0.01 0.08 0.00 -0.04 1.46 1.50 1aggA18 LYS 11 HG3 0.00 -0.06 0.08 -0.04 1.46 1.45 1aggA18 LYS 11 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1aggA18 LYS 11 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1aggA18 LYS 11 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aggA18 LYS 11 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1aggA18 CYS 12 H -0.05 0.57 0.19 -0.55 8.50 8.66 1aggA18 CYS 12 HA -0.02 0.16 0.64 -0.75 4.58 4.61 1aggA18 CYS 12 HB2 -0.00 0.14 -0.01 -0.04 2.97 3.06 1aggA18 CYS 12 HB3 -0.01 -0.04 -0.38 -0.04 2.97 2.49 1aggA18 THR 13 H -0.00 0.48 0.12 -0.55 8.28 8.33 1aggA18 THR 13 HA -0.15 0.01 0.41 -0.75 4.39 3.90 1aggA18 THR 13 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 1aggA18 THR 13 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1aggA18 TRP 14 H -0.00 0.15 -0.00 -0.55 7.97 7.57 1aggA18 TRP 14 HA 0.00 0.08 0.65 -0.75 4.62 4.60 1aggA18 TRP 14 HB2 0.00 0.02 0.17 -0.04 3.23 3.38 1aggA18 TRP 14 HB3 0.00 0.05 0.06 -0.04 3.23 3.30 1aggA18 TRP 14 HD1 0.00 0.03 -0.13 -0.04 7.22 7.07 1aggA18 TRP 14 HE1 0.00 0.11 -0.10 -0.04 10.20 10.18 1aggA18 TRP 14 HE3 0.00 0.01 0.03 -0.04 7.59 7.59 1aggA18 TRP 14 HZ2 0.01 0.11 0.04 -0.04 7.44 7.56 1aggA18 TRP 14 HZ3 0.00 0.04 0.02 -0.04 7.13 7.15 1aggA18 TRP 14 HH2 0.01 0.04 0.04 -0.04 7.19 7.23 1aggA18 GLY 15 H 0.17 0.19 0.06 -0.55 8.43 8.31 1aggA18 GLY 15 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 1aggA18 GLY 15 HA3 0.08 0.14 0.69 -0.51 4.01 4.42 1aggA18 GLY 16 H 0.07 0.13 0.08 -0.55 8.43 8.17 1aggA18 GLY 16 HA2 0.03 0.09 0.46 -0.51 4.01 4.08 1aggA18 GLY 16 HA3 0.04 0.02 0.15 -0.51 4.01 3.70 1aggA18 THR 17 H 0.02 0.10 0.11 -0.55 8.28 7.96 1aggA18 THR 17 HA 0.03 0.16 0.80 -0.75 4.39 4.62 1aggA18 THR 17 HB 0.01 0.00 -0.06 -0.04 4.32 4.24 1aggA18 THR 17 HG23 0.01 0.10 -0.05 -0.04 1.22 1.24 1aggA18 LYS 18 H 0.03 0.20 0.18 -0.55 8.42 8.28 1aggA18 LYS 18 HA 0.05 0.12 0.59 -0.75 4.32 4.32 1aggA18 LYS 18 HB2 0.04 0.09 0.03 -0.04 1.87 1.99 1aggA18 LYS 18 HB3 0.06 0.07 0.17 -0.04 1.79 2.06 1aggA18 LYS 18 HG2 0.10 0.02 -0.12 -0.04 1.46 1.42 1aggA18 LYS 18 HG3 0.06 0.03 -0.05 -0.04 1.46 1.45 1aggA18 LYS 18 HD2 0.07 -0.00 0.00 -0.04 1.69 1.71 1aggA18 LYS 18 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.66 1aggA18 LYS 18 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1aggA18 LYS 18 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 1aggA18 CYS 19 H 0.03 0.34 0.15 -0.55 8.50 8.47 1aggA18 CYS 19 HA 0.01 0.05 0.45 -0.75 4.58 4.33 1aggA18 CYS 19 HB2 0.01 0.24 0.10 -0.04 2.97 3.28 1aggA18 CYS 19 HB3 -0.01 0.05 0.01 -0.04 2.97 2.99 1aggA18 CYS 20 H 0.00 0.59 0.11 -0.55 8.50 8.65 1aggA18 CYS 20 HA 0.01 0.03 0.20 -0.75 4.58 4.06 1aggA18 CYS 20 HB2 0.00 -0.12 -0.41 -0.04 2.97 2.39 1aggA18 CYS 20 HB3 -0.00 0.09 -0.00 -0.04 2.97 3.02 1aggA18 ARG 21 H -0.00 0.16 -0.17 -0.55 8.46 7.90 1aggA18 ARG 21 HA 0.00 0.16 0.56 -0.75 4.34 4.31 1aggA18 ARG 21 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 1aggA18 ARG 21 HB3 -0.00 0.07 0.07 -0.04 1.80 1.90 1aggA18 ARG 21 HG2 -0.00 0.03 0.14 -0.04 1.67 1.79 1aggA18 ARG 21 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 1aggA18 ARG 21 HD2 -0.00 0.03 0.04 -0.04 3.22 3.25 1aggA18 ARG 21 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1aggA18 GLY 22 H 0.00 0.22 -0.70 -0.55 8.43 7.41 1aggA18 GLY 22 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1aggA18 GLY 22 HA3 0.00 0.05 0.50 -0.51 4.01 4.06 1aggA18 ARG 23 H 0.01 0.28 0.00 -0.55 8.46 8.20 1aggA18 ARG 23 HA 0.01 0.23 0.73 -0.75 4.34 4.56 1aggA18 ARG 23 HB2 -0.00 -0.23 -0.11 -0.04 1.90 1.52 1aggA18 ARG 23 HB3 -0.00 0.10 -0.05 -0.04 1.80 1.80 1aggA18 ARG 23 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.58 1aggA18 ARG 23 HG3 -0.02 0.07 -0.11 -0.04 1.67 1.57 1aggA18 ARG 23 HD2 -0.00 0.17 -0.38 -0.04 3.22 2.97 1aggA18 ARG 23 HD3 -0.00 -0.26 -0.54 -0.04 3.22 2.38 1aggA18 PRO 24 HA 0.08 0.07 0.55 -0.51 4.44 4.63 1aggA18 PRO 24 HB2 0.08 0.05 0.12 -0.04 2.28 2.49 1aggA18 PRO 24 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1aggA18 PRO 24 HG2 0.04 0.02 -0.01 -0.04 2.03 2.03 1aggA18 PRO 24 HG3 0.03 0.05 0.06 -0.04 2.03 2.12 1aggA18 PRO 24 HD2 0.01 0.17 0.20 -0.04 3.68 4.03 1aggA18 PRO 24 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 1aggA18 CYS 25 H 0.24 0.17 0.17 -0.55 8.50 8.53 1aggA18 CYS 25 HA 0.08 0.10 0.84 -0.75 4.58 4.85 1aggA18 CYS 25 HB2 0.23 -0.05 -0.11 -0.04 2.97 3.00 1aggA18 CYS 25 HB3 -0.01 -0.04 -0.23 -0.04 2.97 2.65 1aggA18 ARG 26 H 0.03 0.74 0.17 -0.55 8.46 8.85 1aggA18 ARG 26 HA 0.31 0.06 0.68 -0.75 4.34 4.63 1aggA18 ARG 26 HB2 0.13 -0.01 -0.13 -0.04 1.90 1.85 1aggA18 ARG 26 HB3 0.08 0.00 0.01 -0.04 1.80 1.85 1aggA18 ARG 26 HG2 0.17 -0.01 0.06 -0.04 1.67 1.84 1aggA18 ARG 26 HG3 0.10 -0.03 -0.02 -0.04 1.67 1.68 1aggA18 ARG 26 HD2 0.06 -0.05 -0.13 -0.04 3.22 3.06 1aggA18 ARG 26 HD3 0.05 0.21 -0.20 -0.04 3.22 3.24 1aggA18 CYS 27 H -0.26 0.12 0.06 -0.55 8.50 7.88 1aggA18 CYS 27 HA -0.34 -0.26 0.30 -0.75 4.58 3.52 1aggA18 CYS 27 HB2 -0.39 0.10 0.03 -0.04 2.97 2.66 1aggA18 CYS 27 HB3 -0.40 0.02 -0.08 -0.04 2.97 2.48 1aggA18 SER 28 H -0.17 0.09 -0.03 -0.55 8.46 7.81 1aggA18 SER 28 HA -0.05 0.10 0.42 -0.75 4.49 4.21 1aggA18 SER 28 HB2 -0.09 0.19 0.03 -0.04 3.95 4.05 1aggA18 SER 28 HB3 -0.05 -0.18 0.16 -0.04 3.93 3.82 1aggA18 MET 29 H -0.04 0.13 0.13 -0.55 8.47 8.15 1aggA18 MET 29 HA -0.01 0.14 0.28 -0.75 4.52 4.17 1aggA18 MET 29 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1aggA18 MET 29 HB3 -0.02 0.02 0.13 -0.04 2.03 2.12 1aggA18 MET 29 HG2 -0.02 0.04 0.04 -0.04 2.63 2.65 1aggA18 MET 29 HG3 -0.02 -0.09 0.12 -0.04 2.56 2.52 1aggA18 MET 29 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 1aggA18 ILE 30 H -0.03 0.02 -0.13 -0.55 8.25 7.56 1aggA18 ILE 30 HA -0.01 0.14 0.55 -0.75 4.18 4.10 1aggA18 ILE 30 HB -0.02 0.01 0.07 -0.04 1.89 1.91 1aggA18 ILE 30 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1aggA18 ILE 30 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.06 1aggA18 ILE 30 HG23 -0.03 -0.05 -0.01 -0.04 0.93 0.80 1aggA18 ILE 30 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 1aggA18 GLY 31 H -0.05 0.05 -0.32 -0.55 8.43 7.56 1aggA18 GLY 31 HA2 -0.05 0.08 0.23 -0.51 4.01 3.76 1aggA18 GLY 31 HA3 -0.01 0.17 0.63 -0.51 4.01 4.30 1aggA18 THR 32 H -0.04 0.10 -0.16 -0.55 8.28 7.63 1aggA18 THR 32 HA -0.09 0.10 0.67 -0.75 4.39 4.32 1aggA18 THR 32 HB -0.04 0.00 0.07 -0.04 4.32 4.32 1aggA18 THR 32 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1aggA18 ASN 33 H -0.09 0.12 0.15 -0.55 8.53 8.16 1aggA18 ASN 33 HA -0.08 0.10 0.38 -0.75 4.76 4.40 1aggA18 ASN 33 HB2 -0.06 0.12 0.21 -0.04 2.88 3.10 1aggA18 ASN 33 HB3 -0.05 0.03 0.19 -0.04 2.79 2.92 1aggA18 ASN 33 HD21 -0.04 -0.01 -0.25 -0.04 7.03 6.70 1aggA18 ASN 33 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.64 1aggA18 CYS 34 H -0.19 -0.01 0.09 -0.55 8.50 7.84 1aggA18 CYS 34 HA -0.28 -0.23 0.31 -0.75 4.58 3.64 1aggA18 CYS 34 HB2 -0.35 0.05 -0.34 -0.04 2.97 2.28 1aggA18 CYS 34 HB3 -0.56 0.04 -0.20 -0.04 2.97 2.21 1aggA18 GLU 35 H -0.16 0.24 0.10 -0.55 8.60 8.24 1aggA18 GLU 35 HA -0.03 0.25 0.77 -0.75 4.29 4.52 1aggA18 GLU 35 HB2 0.08 0.07 -0.02 -0.04 2.09 2.18 1aggA18 GLU 35 HB3 0.07 0.00 0.00 -0.04 1.99 2.02 1aggA18 GLU 35 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.23 1aggA18 GLU 35 HG3 -0.02 -0.07 -0.13 -0.04 2.34 2.07 1aggA18 CYS 36 H 0.01 0.32 0.02 -0.55 8.50 8.31 1aggA18 CYS 36 HA -0.00 0.10 0.54 -0.75 4.58 4.47 1aggA18 CYS 36 HB2 -0.01 0.06 -0.17 -0.04 2.97 2.80 1aggA18 CYS 36 HB3 -0.04 -0.33 -0.08 -0.04 2.97 2.47 1aggA18 THR 37 H -0.02 0.48 0.15 -0.55 8.28 8.34 1aggA18 THR 37 HA -0.18 0.12 0.66 -0.75 4.39 4.24 1aggA18 THR 37 HB -0.04 -0.04 -0.17 -0.04 4.32 4.03 1aggA18 THR 37 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 1aggA18 PRO 38 HA -0.12 0.07 0.26 -0.51 4.44 4.14 1aggA18 PRO 38 HB2 -0.11 0.02 0.05 -0.04 2.28 2.20 1aggA18 PRO 38 HB3 -0.11 0.10 0.08 -0.04 2.02 2.05 1aggA18 PRO 38 HG2 -0.39 0.10 0.05 -0.04 2.03 1.75 1aggA18 PRO 38 HG3 -0.47 -0.22 0.08 -0.04 2.03 1.37 1aggA18 PRO 38 HD2 -0.37 0.11 0.07 -0.04 3.68 3.46 1aggA18 PRO 38 HD3 -0.79 0.26 0.15 -0.04 3.65 3.23 1aggA18 ARG 39 H -0.07 0.05 -0.36 -0.55 8.46 7.53 1aggA18 ARG 39 HA -0.02 0.18 0.32 -0.75 4.34 4.06 1aggA18 ARG 39 HB2 -0.02 0.12 -0.05 -0.04 1.90 1.91 1aggA18 ARG 39 HB3 -0.01 -0.11 0.09 -0.04 1.80 1.73 1aggA18 ARG 39 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1aggA18 ARG 39 HG3 -0.01 0.07 0.05 -0.04 1.67 1.74 1aggA18 ARG 39 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1aggA18 ARG 39 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1aggA18 LEU 40 H -0.01 0.18 0.11 -0.55 8.37 8.11 1aggA18 LEU 40 HA 0.01 0.17 0.76 -0.75 4.35 4.54 1aggA18 LEU 40 HB2 0.02 -0.03 0.09 -0.04 1.64 1.69 1aggA18 LEU 40 HB3 0.04 0.07 -0.08 -0.04 1.64 1.64 1aggA18 LEU 40 HG 0.03 0.04 -0.01 -0.04 1.64 1.66 1aggA18 LEU 40 HD13 0.02 0.03 0.02 -0.04 0.93 0.96 1aggA18 LEU 40 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1aggA18 ILE 41 H 0.02 0.21 0.03 -0.55 8.25 7.96 1aggA18 ILE 41 HA 0.05 0.08 0.65 -0.75 4.18 4.20 1aggA18 ILE 41 HB 0.08 0.02 0.03 -0.04 1.89 1.99 1aggA18 ILE 41 HG12 0.05 0.03 0.00 -0.04 1.49 1.54 1aggA18 ILE 41 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1aggA18 ILE 41 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 1aggA18 ILE 41 HD13 0.04 0.01 0.09 -0.04 0.88 0.97 1aggA18 MET 42 H 0.08 0.32 0.08 -0.55 8.47 8.41 1aggA18 MET 42 HA 0.09 0.07 0.52 -0.75 4.52 4.44 1aggA18 MET 42 HB2 0.24 0.03 -0.04 -0.04 2.15 2.34 1aggA18 MET 42 HB3 0.12 0.10 -0.18 -0.04 2.03 2.02 1aggA18 MET 42 HG2 0.19 0.00 -0.23 -0.04 2.63 2.55 1aggA18 MET 42 HG3 0.20 0.04 -0.00 -0.04 2.56 2.75 1aggA18 MET 42 HE3 0.03 0.00 0.03 -0.04 2.10 2.12 1aggA18 GLU 43 H 0.10 0.17 0.05 -0.55 8.60 8.37 1aggA18 GLU 43 HA 0.11 0.08 0.61 -0.75 4.29 4.33 1aggA18 GLU 43 HB2 0.07 0.03 0.08 -0.04 2.09 2.23 1aggA18 GLU 43 HB3 0.07 0.00 -0.01 -0.04 1.99 2.01 1aggA18 GLU 43 HG2 0.07 -0.02 -0.07 -0.04 2.34 2.28 1aggA18 GLU 43 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 1aggA18 GLY 44 H 0.09 0.10 0.09 -0.55 8.43 8.17 1aggA18 GLY 44 HA2 0.07 -0.02 0.32 -0.51 4.01 3.87 1aggA18 GLY 44 HA3 0.19 0.18 0.68 -0.51 4.01 4.55 1aggA18 LEU 45 H 0.00 0.05 0.10 -0.55 8.37 7.98 1aggA18 LEU 45 HA -0.05 0.01 0.36 -0.75 4.35 3.93 1aggA18 LEU 45 HB2 -0.08 -0.03 -0.07 -0.04 1.64 1.42 1aggA18 LEU 45 HB3 -0.21 0.15 0.09 -0.04 1.64 1.63 1aggA18 LEU 45 HG -0.11 0.03 -0.01 -0.04 1.64 1.51 1aggA18 LEU 45 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 1aggA18 LEU 45 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 1aggA18 SER 46 H -0.36 0.26 0.25 -0.55 8.46 8.07 1aggA18 SER 46 HA -0.07 0.11 0.61 -0.75 4.49 4.38 1aggA18 SER 46 HB2 -0.07 -0.01 -0.07 -0.04 3.95 3.76 1aggA18 SER 46 HB3 -0.07 0.07 -0.19 -0.04 3.93 3.69 1aggA18 PHE 47 H 0.05 0.23 -0.03 -0.55 8.34 8.05 1aggA18 PHE 47 HA 0.01 0.08 0.68 -0.75 4.62 4.63 1aggA18 PHE 47 HB2 0.01 -0.01 0.02 -0.04 3.15 3.14 1aggA18 PHE 47 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.00 1aggA18 PHE 47 HD2 0.01 -0.08 -0.16 -0.04 7.28 7.02 1aggA18 PHE 47 HE2 0.01 0.06 -0.00 -0.04 7.38 7.40 1aggA18 PHE 47 HZ 0.01 -0.05 0.01 -0.04 7.32 7.24 1aggA18 ALA 48 H 0.09 0.15 -0.03 -0.55 8.40 8.07 1aggA18 ALA 48 HA 0.05 0.17 0.41 -0.75 4.34 4.22 1aggA18 ALA 48 HB3 0.03 0.02 0.02 -0.04 1.41 1.44