============================================================================= 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 -3.399 -2.500 12.504 -99.200 -91.000 TRP 14 1.040 -5.342 7.597 3.085 -99.200 -91.000 TRP6 14 1.020 -4.380 6.559 1.202 -99.200 -91.000 PHE 47 1.000 -6.095 1.371 1.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA24 GLU 1 HA -0.01 -0.13 0.18 -0.75 4.29 3.57 1aggA24 GLU 1 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 1aggA24 GLU 1 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.87 1aggA24 GLU 1 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1aggA24 GLU 1 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1aggA24 ASP 2 H -0.02 0.05 0.02 -0.55 8.40 7.90 1aggA24 ASP 2 HA -0.02 -0.10 0.33 -0.75 4.63 4.08 1aggA24 ASP 2 HB2 -0.01 -0.04 -0.08 -0.04 2.71 2.53 1aggA24 ASP 2 HB3 -0.01 0.20 0.15 -0.04 2.70 3.00 1aggA24 ASN 3 H -0.03 0.03 -0.12 -0.55 8.53 7.86 1aggA24 ASN 3 HA -0.02 0.00 0.28 -0.75 4.76 4.27 1aggA24 ASN 3 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.88 1aggA24 ASN 3 HB3 -0.02 0.18 0.28 -0.04 2.79 3.18 1aggA24 ASN 3 HD21 -0.02 0.29 -0.52 -0.04 7.03 6.75 1aggA24 ASN 3 HD22 -0.02 0.01 -0.18 -0.04 7.74 7.51 1aggA24 CYS 4 H -0.03 0.08 0.10 -0.55 8.50 8.11 1aggA24 CYS 4 HA -0.05 0.25 0.67 -0.75 4.58 4.69 1aggA24 CYS 4 HB2 -0.05 -0.13 0.13 -0.04 2.97 2.88 1aggA24 CYS 4 HB3 -0.04 0.08 0.03 -0.04 2.97 3.00 1aggA24 ILE 5 H -0.07 0.26 0.15 -0.55 8.25 8.05 1aggA24 ILE 5 HA -0.05 0.20 0.81 -0.75 4.18 4.39 1aggA24 ILE 5 HB -0.10 -0.06 -0.18 -0.04 1.89 1.51 1aggA24 ILE 5 HG12 -0.07 0.09 -0.18 -0.04 1.49 1.30 1aggA24 ILE 5 HG13 -0.09 -0.02 -0.30 -0.04 1.21 0.77 1aggA24 ILE 5 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.64 1aggA24 ILE 5 HD13 -0.11 -0.01 -0.40 -0.04 0.88 0.32 1aggA24 ALA 6 H -0.04 0.33 -0.02 -0.55 8.40 8.12 1aggA24 ALA 6 HA -0.04 0.00 0.39 -0.75 4.34 3.93 1aggA24 ALA 6 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1aggA24 GLU 7 H -0.05 -0.01 -0.92 -0.55 8.60 7.07 1aggA24 GLU 7 HA -0.04 0.12 0.76 -0.75 4.29 4.38 1aggA24 GLU 7 HB2 -0.03 -0.09 -0.10 -0.04 2.09 1.83 1aggA24 GLU 7 HB3 -0.02 0.17 -0.23 -0.04 1.99 1.87 1aggA24 GLU 7 HG2 -0.01 0.08 -0.13 -0.04 2.34 2.25 1aggA24 GLU 7 HG3 -0.02 -0.10 -0.34 -0.04 2.34 1.84 1aggA24 ASP 8 H -0.06 0.21 0.09 -0.55 8.40 8.10 1aggA24 ASP 8 HA -0.27 0.05 0.40 -0.75 4.63 4.05 1aggA24 ASP 8 HB2 -0.07 0.03 0.04 -0.04 2.71 2.67 1aggA24 ASP 8 HB3 -0.44 0.07 -0.05 -0.04 2.70 2.24 1aggA24 TYR 9 H -0.57 0.20 -0.15 -0.55 8.29 7.22 1aggA24 TYR 9 HA -0.01 0.11 0.32 -0.75 4.56 4.22 1aggA24 TYR 9 HB2 -0.00 0.11 0.17 -0.04 3.06 3.30 1aggA24 TYR 9 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 1aggA24 TYR 9 HD2 0.01 0.04 -0.11 -0.04 7.15 7.04 1aggA24 TYR 9 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 1aggA24 GLY 10 H -0.07 0.15 -0.41 -0.55 8.43 7.56 1aggA24 GLY 10 HA2 0.00 0.10 0.51 -0.51 4.01 4.12 1aggA24 GLY 10 HA3 -0.03 0.00 0.15 -0.51 4.01 3.61 1aggA24 LYS 11 H -0.01 0.08 0.10 -0.55 8.42 8.03 1aggA24 LYS 11 HA -0.01 0.20 0.34 -0.75 4.32 4.09 1aggA24 LYS 11 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.88 1aggA24 LYS 11 HB3 -0.01 0.08 0.02 -0.04 1.79 1.83 1aggA24 LYS 11 HG2 0.01 0.07 0.02 -0.04 1.46 1.51 1aggA24 LYS 11 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 1aggA24 LYS 11 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1aggA24 LYS 11 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1aggA24 LYS 11 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1aggA24 LYS 11 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1aggA24 CYS 12 H -0.04 0.58 0.22 -0.55 8.50 8.71 1aggA24 CYS 12 HA -0.10 0.16 0.67 -0.75 4.58 4.56 1aggA24 CYS 12 HB2 -0.25 0.10 0.03 -0.04 2.97 2.81 1aggA24 CYS 12 HB3 -0.16 -0.01 -0.29 -0.04 2.97 2.48 1aggA24 THR 13 H -0.17 0.51 0.13 -0.55 8.28 8.20 1aggA24 THR 13 HA -0.01 -0.01 0.41 -0.75 4.39 4.02 1aggA24 THR 13 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 1aggA24 THR 13 HG23 -0.02 0.03 -0.21 -0.04 1.22 0.97 1aggA24 TRP 14 H 0.17 0.14 0.01 -0.55 7.97 7.75 1aggA24 TRP 14 HA -0.03 0.07 0.65 -0.75 4.62 4.56 1aggA24 TRP 14 HB2 -0.00 0.00 0.18 -0.04 3.23 3.37 1aggA24 TRP 14 HB3 0.00 0.05 0.07 -0.04 3.23 3.31 1aggA24 TRP 14 HD1 -0.02 -0.06 -0.04 -0.04 7.22 7.07 1aggA24 TRP 14 HE1 -0.13 0.09 -0.14 -0.04 10.20 9.97 1aggA24 TRP 14 HE3 0.00 -0.00 0.01 -0.04 7.59 7.56 1aggA24 TRP 14 HZ2 -0.83 0.18 0.13 -0.04 7.44 6.88 1aggA24 TRP 14 HZ3 0.03 0.00 0.00 -0.04 7.13 7.12 1aggA24 TRP 14 HH2 -0.04 -0.01 0.03 -0.04 7.19 7.12 1aggA24 GLY 15 H -0.02 0.18 0.07 -0.55 8.43 8.12 1aggA24 GLY 15 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 1aggA24 GLY 15 HA3 0.06 0.14 0.69 -0.51 4.01 4.40 1aggA24 GLY 16 H -0.06 0.12 0.09 -0.55 8.43 8.04 1aggA24 GLY 16 HA2 -0.04 0.10 0.46 -0.51 4.01 4.02 1aggA24 GLY 16 HA3 -0.06 0.02 0.16 -0.51 4.01 3.62 1aggA24 THR 17 H -0.07 0.11 0.13 -0.55 8.28 7.90 1aggA24 THR 17 HA -0.09 0.14 0.83 -0.75 4.39 4.51 1aggA24 THR 17 HB -0.08 0.00 -0.02 -0.04 4.32 4.18 1aggA24 THR 17 HG23 -0.07 0.07 0.09 -0.04 1.22 1.27 1aggA24 LYS 18 H -0.13 0.19 0.19 -0.55 8.42 8.11 1aggA24 LYS 18 HA -0.27 0.15 0.59 -0.75 4.32 4.04 1aggA24 LYS 18 HB2 -0.19 0.06 0.02 -0.04 1.87 1.72 1aggA24 LYS 18 HB3 -0.32 0.07 0.15 -0.04 1.79 1.66 1aggA24 LYS 18 HG2 -0.22 0.03 -0.06 -0.04 1.46 1.16 1aggA24 LYS 18 HG3 -0.32 0.00 -0.02 -0.04 1.46 1.08 1aggA24 LYS 18 HD2 -0.41 0.15 -0.38 -0.04 1.69 1.00 1aggA24 LYS 18 HD3 -0.53 -0.10 -0.03 -0.04 1.68 0.98 1aggA24 LYS 18 HE2 -0.71 0.02 -0.06 -0.04 2.99 2.20 1aggA24 LYS 18 HE3 -1.43 -0.03 -0.21 -0.04 2.99 1.28 1aggA24 CYS 19 H -0.20 0.36 0.18 -0.55 8.50 8.29 1aggA24 CYS 19 HA -0.10 0.09 0.57 -0.75 4.58 4.38 1aggA24 CYS 19 HB2 -0.14 0.22 0.15 -0.04 2.97 3.15 1aggA24 CYS 19 HB3 -0.10 -0.11 0.03 -0.04 2.97 2.75 1aggA24 CYS 20 H -0.07 0.61 0.12 -0.55 8.50 8.62 1aggA24 CYS 20 HA -0.05 0.03 0.22 -0.75 4.58 4.02 1aggA24 CYS 20 HB2 -0.05 -0.05 -0.33 -0.04 2.97 2.50 1aggA24 CYS 20 HB3 -0.04 0.05 -0.01 -0.04 2.97 2.93 1aggA24 ARG 21 H -0.05 0.13 -0.22 -0.55 8.46 7.77 1aggA24 ARG 21 HA -0.03 0.19 0.58 -0.75 4.34 4.32 1aggA24 ARG 21 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 1aggA24 ARG 21 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 1aggA24 ARG 21 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.63 1aggA24 ARG 21 HG3 -0.03 -0.08 -0.07 -0.04 1.67 1.45 1aggA24 ARG 21 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1aggA24 ARG 21 HD3 -0.02 0.02 0.00 -0.04 3.22 3.19 1aggA24 GLY 22 H -0.05 0.22 -0.70 -0.55 8.43 7.36 1aggA24 GLY 22 HA2 -0.05 0.06 0.27 -0.51 4.01 3.78 1aggA24 GLY 22 HA3 -0.02 0.05 0.50 -0.51 4.01 4.02 1aggA24 ARG 23 H -0.08 0.31 -0.05 -0.55 8.46 8.10 1aggA24 ARG 23 HA -0.05 0.18 0.65 -0.75 4.34 4.38 1aggA24 ARG 23 HB2 -0.09 -0.20 -0.07 -0.04 1.90 1.50 1aggA24 ARG 23 HB3 -0.10 0.21 -0.07 -0.04 1.80 1.80 1aggA24 ARG 23 HG2 -0.04 -0.02 -0.54 -0.04 1.67 1.02 1aggA24 ARG 23 HG3 -0.06 -0.06 -0.21 -0.04 1.67 1.30 1aggA24 ARG 23 HD2 -0.04 0.11 -0.16 -0.04 3.22 3.08 1aggA24 ARG 23 HD3 -0.02 0.10 -0.29 -0.04 3.22 2.96 1aggA24 PRO 24 HA -0.32 0.04 0.44 -0.51 4.44 4.09 1aggA24 PRO 24 HB2 -0.52 0.10 0.07 -0.04 2.28 1.90 1aggA24 PRO 24 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 1aggA24 PRO 24 HG2 -0.00 0.13 -0.08 -0.04 2.03 2.04 1aggA24 PRO 24 HG3 0.19 -0.05 -0.06 -0.04 2.03 2.06 1aggA24 PRO 24 HD2 -0.02 0.31 0.11 -0.04 3.68 4.03 1aggA24 PRO 24 HD3 0.01 -0.00 0.17 -0.04 3.65 3.79 1aggA24 CYS 25 H -0.46 0.14 0.15 -0.55 8.50 7.78 1aggA24 CYS 25 HA -0.18 0.12 0.89 -0.75 4.58 4.65 1aggA24 CYS 25 HB2 -0.74 -0.08 -0.09 -0.04 2.97 2.02 1aggA24 CYS 25 HB3 -0.11 -0.05 -0.22 -0.04 2.97 2.55 1aggA24 ARG 26 H 0.01 0.68 0.15 -0.55 8.46 8.74 1aggA24 ARG 26 HA 0.23 0.11 0.74 -0.75 4.34 4.65 1aggA24 ARG 26 HB2 0.19 -0.02 -0.07 -0.04 1.90 1.95 1aggA24 ARG 26 HB3 0.15 -0.00 0.04 -0.04 1.80 1.95 1aggA24 ARG 26 HG2 0.17 -0.05 -0.04 -0.04 1.67 1.71 1aggA24 ARG 26 HG3 0.16 0.09 -0.04 -0.04 1.67 1.83 1aggA24 ARG 26 HD2 0.36 -0.02 0.12 -0.04 3.22 3.63 1aggA24 ARG 26 HD3 0.37 0.08 -0.02 -0.04 3.22 3.60 1aggA24 CYS 27 H 0.19 0.14 0.06 -0.55 8.50 8.35 1aggA24 CYS 27 HA 0.12 -0.29 0.29 -0.75 4.58 3.94 1aggA24 CYS 27 HB2 0.11 0.10 0.05 -0.04 2.97 3.18 1aggA24 CYS 27 HB3 0.11 0.04 -0.02 -0.04 2.97 3.07 1aggA24 SER 28 H 0.08 0.08 -0.02 -0.55 8.46 8.05 1aggA24 SER 28 HA 0.06 0.13 0.30 -0.75 4.49 4.23 1aggA24 SER 28 HB2 0.05 0.23 0.12 -0.04 3.95 4.31 1aggA24 SER 28 HB3 0.04 0.01 0.06 -0.04 3.93 4.00 1aggA24 MET 29 H 0.03 0.12 0.11 -0.55 8.47 8.19 1aggA24 MET 29 HA 0.03 0.14 0.30 -0.75 4.52 4.24 1aggA24 MET 29 HB2 0.01 0.05 0.04 -0.04 2.15 2.22 1aggA24 MET 29 HB3 0.02 0.02 0.12 -0.04 2.03 2.15 1aggA24 MET 29 HG2 0.02 -0.06 0.12 -0.04 2.63 2.68 1aggA24 MET 29 HG3 0.02 0.05 -0.02 -0.04 2.56 2.56 1aggA24 MET 29 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1aggA24 ILE 30 H 0.03 0.01 -0.10 -0.55 8.25 7.64 1aggA24 ILE 30 HA 0.02 0.14 0.59 -0.75 4.18 4.17 1aggA24 ILE 30 HB 0.02 0.00 0.12 -0.04 1.89 2.00 1aggA24 ILE 30 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1aggA24 ILE 30 HG13 0.02 -0.05 0.01 -0.04 1.21 1.14 1aggA24 ILE 30 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1aggA24 ILE 30 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1aggA24 GLY 31 H 0.04 0.05 -0.23 -0.55 8.43 7.74 1aggA24 GLY 31 HA2 0.04 0.11 0.24 -0.51 4.01 3.89 1aggA24 GLY 31 HA3 0.03 0.15 0.41 -0.51 4.01 4.10 1aggA24 THR 32 H 0.04 0.10 -0.04 -0.55 8.28 7.83 1aggA24 THR 32 HA 0.06 0.10 0.69 -0.75 4.39 4.49 1aggA24 THR 32 HB 0.04 0.01 0.07 -0.04 4.32 4.40 1aggA24 THR 32 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1aggA24 ASN 33 H 0.05 0.10 0.15 -0.55 8.53 8.29 1aggA24 ASN 33 HA 0.03 0.11 0.41 -0.75 4.76 4.55 1aggA24 ASN 33 HB2 0.03 0.11 0.33 -0.04 2.88 3.31 1aggA24 ASN 33 HB3 0.02 0.04 0.18 -0.04 2.79 2.98 1aggA24 ASN 33 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1aggA24 ASN 33 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 1aggA24 CYS 34 H 0.06 -0.03 0.12 -0.55 8.50 8.10 1aggA24 CYS 34 HA 0.09 -0.21 0.34 -0.75 4.58 4.04 1aggA24 CYS 34 HB2 0.02 -0.01 -0.29 -0.04 2.97 2.65 1aggA24 CYS 34 HB3 0.12 0.05 -0.17 -0.04 2.97 2.93 1aggA24 GLU 35 H 0.06 0.24 0.04 -0.55 8.60 8.40 1aggA24 GLU 35 HA -0.01 0.23 0.56 -0.75 4.29 4.32 1aggA24 GLU 35 HB2 0.13 0.12 -0.03 -0.04 2.09 2.27 1aggA24 GLU 35 HB3 0.07 -0.05 -0.17 -0.04 1.99 1.80 1aggA24 GLU 35 HG2 0.05 0.06 -0.23 -0.04 2.34 2.18 1aggA24 GLU 35 HG3 0.07 -0.09 -0.18 -0.04 2.34 2.10 1aggA24 CYS 36 H -0.06 0.12 0.08 -0.55 8.50 8.09 1aggA24 CYS 36 HA -0.17 0.16 0.52 -0.75 4.58 4.33 1aggA24 CYS 36 HB2 -0.14 -0.36 0.25 -0.04 2.97 2.68 1aggA24 CYS 36 HB3 -0.18 0.04 0.24 -0.04 2.97 3.03 1aggA24 THR 37 H -0.19 0.52 0.26 -0.55 8.28 8.31 1aggA24 THR 37 HA -0.50 0.06 0.68 -0.75 4.39 3.88 1aggA24 THR 37 HB -0.05 0.06 -0.11 -0.04 4.32 4.18 1aggA24 THR 37 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 1aggA24 PRO 38 HA -0.06 0.01 0.40 -0.51 4.44 4.27 1aggA24 PRO 38 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 1aggA24 PRO 38 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 1aggA24 PRO 38 HG2 0.03 0.06 0.05 -0.04 2.03 2.14 1aggA24 PRO 38 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 1aggA24 PRO 38 HD2 -0.10 0.14 0.21 -0.04 3.68 3.89 1aggA24 PRO 38 HD3 -0.37 0.05 0.13 -0.04 3.65 3.42 1aggA24 ARG 39 H -0.01 0.02 0.09 -0.55 8.46 8.00 1aggA24 ARG 39 HA 0.01 -0.08 0.40 -0.75 4.34 3.93 1aggA24 ARG 39 HB2 0.03 -0.07 -0.17 -0.04 1.90 1.64 1aggA24 ARG 39 HB3 0.04 0.12 0.25 -0.04 1.80 2.18 1aggA24 ARG 39 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 1aggA24 ARG 39 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 1aggA24 ARG 39 HD2 0.04 0.07 -0.05 -0.04 3.22 3.24 1aggA24 ARG 39 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1aggA24 LEU 40 H 0.02 0.02 0.12 -0.55 8.37 7.98 1aggA24 LEU 40 HA 0.02 0.10 0.50 -0.75 4.35 4.22 1aggA24 LEU 40 HB2 0.02 0.02 0.23 -0.04 1.64 1.87 1aggA24 LEU 40 HB3 0.01 0.10 0.19 -0.04 1.64 1.90 1aggA24 LEU 40 HG 0.02 -0.11 0.07 -0.04 1.64 1.57 1aggA24 LEU 40 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 1aggA24 LEU 40 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1aggA24 ILE 41 H 0.07 0.14 0.14 -0.55 8.25 8.06 1aggA24 ILE 41 HA 0.18 -0.03 0.35 -0.75 4.18 3.93 1aggA24 ILE 41 HB 0.14 0.02 -0.07 -0.04 1.89 1.93 1aggA24 ILE 41 HG12 0.07 0.02 0.11 -0.04 1.49 1.65 1aggA24 ILE 41 HG13 0.07 -0.01 0.10 -0.04 1.21 1.33 1aggA24 ILE 41 HG23 0.27 0.01 0.01 -0.04 0.93 1.19 1aggA24 ILE 41 HD13 0.09 0.00 -0.02 -0.04 0.88 0.90 1aggA24 MET 42 H 0.08 0.04 0.22 -0.55 8.47 8.27 1aggA24 MET 42 HA 0.03 0.10 0.69 -0.75 4.52 4.58 1aggA24 MET 42 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 1aggA24 MET 42 HB3 0.02 0.16 0.10 -0.04 2.03 2.27 1aggA24 MET 42 HG2 0.01 0.08 -0.18 -0.04 2.63 2.51 1aggA24 MET 42 HG3 0.02 -0.01 0.02 -0.04 2.56 2.54 1aggA24 MET 42 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1aggA24 GLU 43 H 0.02 0.17 0.08 -0.55 8.60 8.33 1aggA24 GLU 43 HA 0.01 0.04 0.34 -0.75 4.29 3.92 1aggA24 GLU 43 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 1aggA24 GLU 43 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 1aggA24 GLU 43 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1aggA24 GLU 43 HG3 0.02 0.01 -0.03 -0.04 2.34 2.29 1aggA24 GLY 44 H -0.01 0.15 0.05 -0.55 8.43 8.07 1aggA24 GLY 44 HA2 -0.02 0.01 0.39 -0.51 4.01 3.89 1aggA24 GLY 44 HA3 -0.01 0.14 0.58 -0.51 4.01 4.22 1aggA24 LEU 45 H -0.02 0.22 -0.28 -0.55 8.37 7.74 1aggA24 LEU 45 HA -0.08 0.15 0.75 -0.75 4.35 4.41 1aggA24 LEU 45 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.61 1aggA24 LEU 45 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1aggA24 LEU 45 HG -0.03 -0.06 -0.27 -0.04 1.64 1.23 1aggA24 LEU 45 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1aggA24 LEU 45 HD23 -0.05 0.05 -0.01 -0.04 0.89 0.83 1aggA24 SER 46 H -0.15 0.15 0.00 -0.55 8.46 7.92 1aggA24 SER 46 HA 0.01 -0.10 0.64 -0.75 4.49 4.28 1aggA24 SER 46 HB2 -0.22 0.04 0.10 -0.04 3.95 3.82 1aggA24 SER 46 HB3 0.14 -0.03 -0.01 -0.04 3.93 4.00 1aggA24 PHE 47 H 0.13 0.08 0.16 -0.55 8.34 8.14 1aggA24 PHE 47 HA 0.04 0.03 0.31 -0.75 4.62 4.25 1aggA24 PHE 47 HB2 0.08 0.02 -0.05 -0.04 3.15 3.17 1aggA24 PHE 47 HB3 0.08 0.02 -0.05 -0.04 3.06 3.07 1aggA24 PHE 47 HD2 0.12 -0.08 -0.08 -0.04 7.28 7.20 1aggA24 PHE 47 HE2 0.11 -0.07 0.04 -0.04 7.38 7.42 1aggA24 PHE 47 HZ -0.29 -0.06 0.04 -0.04 7.32 6.97 1aggA24 ALA 48 H 0.07 0.07 -0.08 -0.55 8.40 7.91 1aggA24 ALA 48 HA 0.02 0.01 0.10 -0.75 4.34 3.72 1aggA24 ALA 48 HB3 0.07 0.05 -0.02 -0.04 1.41 1.46