============================================================================= 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 -3.725 -2.351 12.218 -99.200 -91.000 TRP 14 1.040 -6.421 7.794 4.112 -99.200 -91.000 TRP6 14 1.020 -8.330 7.151 2.892 -99.200 -91.000 PHE 47 1.000 -13.138 -8.163 -12.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA5 GLU 1 H 0.00 0.00 0.01 -0.55 8.60 8.07 1aggA5 GLU 1 HA 0.00 0.01 0.20 -0.75 4.29 3.74 1aggA5 GLU 1 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1aggA5 GLU 1 HB3 0.00 -0.15 0.12 -0.04 1.99 1.92 1aggA5 GLU 1 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 1aggA5 GLU 1 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 1aggA5 ASP 2 H 0.00 0.01 0.08 -0.55 8.40 7.94 1aggA5 ASP 2 HA 0.00 0.25 0.81 -0.75 4.63 4.94 1aggA5 ASP 2 HB2 0.00 -0.07 0.20 -0.04 2.71 2.80 1aggA5 ASP 2 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 1aggA5 ASN 3 H 0.00 0.08 0.17 -0.55 8.53 8.24 1aggA5 ASN 3 HA 0.00 0.03 0.30 -0.75 4.76 4.33 1aggA5 ASN 3 HB2 -0.00 0.25 0.09 -0.04 2.88 3.18 1aggA5 ASN 3 HB3 0.00 0.02 0.19 -0.04 2.79 2.97 1aggA5 ASN 3 HD21 0.00 0.03 0.04 -0.04 7.03 7.05 1aggA5 ASN 3 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1aggA5 CYS 4 H 0.00 -0.03 -0.46 -0.55 8.50 7.46 1aggA5 CYS 4 HA 0.00 0.21 0.64 -0.75 4.58 4.68 1aggA5 CYS 4 HB2 -0.00 -0.17 0.09 -0.04 2.97 2.84 1aggA5 CYS 4 HB3 -0.00 0.17 -0.08 -0.04 2.97 3.02 1aggA5 ILE 5 H -0.00 0.34 0.14 -0.55 8.25 8.17 1aggA5 ILE 5 HA 0.01 0.16 0.80 -0.75 4.18 4.39 1aggA5 ILE 5 HB 0.00 -0.01 -0.21 -0.04 1.89 1.63 1aggA5 ILE 5 HG12 0.01 0.06 -0.22 -0.04 1.49 1.30 1aggA5 ILE 5 HG13 0.01 0.00 -0.34 -0.04 1.21 0.84 1aggA5 ILE 5 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1aggA5 ILE 5 HD13 0.03 0.02 -0.36 -0.04 0.88 0.52 1aggA5 ALA 6 H 0.00 0.29 0.01 -0.55 8.40 8.15 1aggA5 ALA 6 HA -0.00 0.03 0.37 -0.75 4.34 3.98 1aggA5 ALA 6 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1aggA5 GLU 7 H -0.00 -0.05 -0.99 -0.55 8.60 7.01 1aggA5 GLU 7 HA 0.00 0.17 0.61 -0.75 4.29 4.31 1aggA5 GLU 7 HB2 0.01 -0.08 -0.12 -0.04 2.09 1.86 1aggA5 GLU 7 HB3 0.02 0.10 -0.25 -0.04 1.99 1.82 1aggA5 GLU 7 HG2 0.02 0.10 -0.13 -0.04 2.34 2.29 1aggA5 GLU 7 HG3 0.01 -0.09 -0.26 -0.04 2.34 1.96 1aggA5 ASP 8 H 0.00 0.27 0.07 -0.55 8.40 8.19 1aggA5 ASP 8 HA -0.17 0.10 0.53 -0.75 4.63 4.34 1aggA5 ASP 8 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1aggA5 ASP 8 HB3 -0.16 0.02 -0.03 -0.04 2.70 2.49 1aggA5 TYR 9 H -0.42 0.19 -0.19 -0.55 8.29 7.32 1aggA5 TYR 9 HA 0.02 0.10 0.30 -0.75 4.56 4.23 1aggA5 TYR 9 HB2 0.01 0.14 0.21 -0.04 3.06 3.38 1aggA5 TYR 9 HB3 0.01 -0.03 0.18 -0.04 2.98 3.11 1aggA5 TYR 9 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 1aggA5 TYR 9 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1aggA5 GLY 10 H -0.01 0.07 -0.35 -0.55 8.43 7.59 1aggA5 GLY 10 HA2 0.04 0.12 0.50 -0.51 4.01 4.16 1aggA5 GLY 10 HA3 0.02 -0.00 0.12 -0.51 4.01 3.64 1aggA5 LYS 11 H 0.03 0.09 0.09 -0.55 8.42 8.08 1aggA5 LYS 11 HA 0.04 0.23 0.34 -0.75 4.32 4.17 1aggA5 LYS 11 HB2 0.02 -0.05 0.11 -0.04 1.87 1.92 1aggA5 LYS 11 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 1aggA5 LYS 11 HG2 0.03 -0.05 0.10 -0.04 1.46 1.49 1aggA5 LYS 11 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1aggA5 LYS 11 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 1aggA5 LYS 11 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 1aggA5 LYS 11 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1aggA5 LYS 11 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1aggA5 CYS 12 H 0.04 0.62 0.15 -0.55 8.50 8.76 1aggA5 CYS 12 HA 0.05 0.13 0.62 -0.75 4.58 4.62 1aggA5 CYS 12 HB2 0.08 0.21 0.05 -0.04 2.97 3.26 1aggA5 CYS 12 HB3 0.05 0.02 -0.34 -0.04 2.97 2.66 1aggA5 THR 13 H 0.10 0.48 0.13 -0.55 8.28 8.43 1aggA5 THR 13 HA 0.11 0.01 0.61 -0.75 4.39 4.37 1aggA5 THR 13 HB 0.09 0.20 -0.54 -0.04 4.32 4.03 1aggA5 THR 13 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1aggA5 TRP 14 H 0.25 0.18 -0.01 -0.55 7.97 7.83 1aggA5 TRP 14 HA -0.00 0.09 0.68 -0.75 4.62 4.64 1aggA5 TRP 14 HB2 0.00 0.00 0.17 -0.04 3.23 3.36 1aggA5 TRP 14 HB3 -0.00 0.06 0.07 -0.04 3.23 3.31 1aggA5 TRP 14 HD1 -0.00 -0.08 -0.42 -0.04 7.22 6.68 1aggA5 TRP 14 HE1 -0.00 -0.00 -0.54 -0.04 10.20 9.62 1aggA5 TRP 14 HE3 0.00 0.00 0.01 -0.04 7.59 7.57 1aggA5 TRP 14 HZ2 0.00 0.03 0.11 -0.04 7.44 7.54 1aggA5 TRP 14 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1aggA5 TRP 14 HH2 0.00 0.02 0.03 -0.04 7.19 7.20 1aggA5 GLY 15 H 0.08 0.20 -0.03 -0.55 8.43 8.13 1aggA5 GLY 15 HA2 0.03 0.03 0.32 -0.51 4.01 3.89 1aggA5 GLY 15 HA3 0.07 0.14 0.67 -0.51 4.01 4.38 1aggA5 GLY 16 H 0.03 0.15 0.04 -0.55 8.43 8.10 1aggA5 GLY 16 HA2 0.04 0.12 0.52 -0.51 4.01 4.17 1aggA5 GLY 16 HA3 0.06 0.02 0.06 -0.51 4.01 3.63 1aggA5 THR 17 H 0.03 0.09 0.11 -0.55 8.28 7.97 1aggA5 THR 17 HA 0.01 0.18 0.82 -0.75 4.39 4.64 1aggA5 THR 17 HB 0.02 0.00 -0.07 -0.04 4.32 4.23 1aggA5 THR 17 HG23 0.01 0.08 -0.07 -0.04 1.22 1.19 1aggA5 LYS 18 H 0.00 0.21 0.17 -0.55 8.42 8.24 1aggA5 LYS 18 HA 0.01 0.14 0.61 -0.75 4.32 4.32 1aggA5 LYS 18 HB2 -0.02 0.08 0.05 -0.04 1.87 1.94 1aggA5 LYS 18 HB3 -0.03 0.11 0.20 -0.04 1.79 2.02 1aggA5 LYS 18 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.25 1aggA5 LYS 18 HG3 -0.06 0.03 -0.00 -0.04 1.46 1.39 1aggA5 LYS 18 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 1aggA5 LYS 18 HD3 0.01 0.10 -0.09 -0.04 1.68 1.66 1aggA5 LYS 18 HE2 -0.06 -0.09 0.01 -0.04 2.99 2.81 1aggA5 LYS 18 HE3 -0.16 0.02 0.01 -0.04 2.99 2.82 1aggA5 CYS 19 H -0.01 0.36 0.20 -0.55 8.50 8.49 1aggA5 CYS 19 HA -0.01 0.03 0.55 -0.75 4.58 4.40 1aggA5 CYS 19 HB2 -0.03 0.19 0.19 -0.04 2.97 3.28 1aggA5 CYS 19 HB3 -0.02 -0.06 0.10 -0.04 2.97 2.95 1aggA5 CYS 20 H -0.01 0.58 0.12 -0.55 8.50 8.65 1aggA5 CYS 20 HA -0.01 0.05 0.21 -0.75 4.58 4.08 1aggA5 CYS 20 HB2 -0.00 -0.11 -0.38 -0.04 2.97 2.44 1aggA5 CYS 20 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.95 1aggA5 ARG 21 H -0.01 0.13 -0.17 -0.55 8.46 7.85 1aggA5 ARG 21 HA -0.01 0.19 0.61 -0.75 4.34 4.37 1aggA5 ARG 21 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 1aggA5 ARG 21 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1aggA5 ARG 21 HG2 -0.01 0.05 0.12 -0.04 1.67 1.78 1aggA5 ARG 21 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1aggA5 ARG 21 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1aggA5 ARG 21 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1aggA5 GLY 22 H -0.02 0.22 -0.71 -0.55 8.43 7.37 1aggA5 GLY 22 HA2 -0.02 0.04 0.28 -0.51 4.01 3.79 1aggA5 GLY 22 HA3 -0.02 0.05 0.45 -0.51 4.01 3.98 1aggA5 ARG 23 H -0.03 0.25 0.00 -0.55 8.46 8.13 1aggA5 ARG 23 HA -0.03 0.27 0.83 -0.75 4.34 4.64 1aggA5 ARG 23 HB2 -0.03 -0.22 -0.02 -0.04 1.90 1.59 1aggA5 ARG 23 HB3 -0.04 0.13 0.04 -0.04 1.80 1.89 1aggA5 ARG 23 HG2 -0.02 -0.02 -0.42 -0.04 1.67 1.17 1aggA5 ARG 23 HG3 -0.03 -0.09 -0.14 -0.04 1.67 1.37 1aggA5 ARG 23 HD2 -0.04 0.21 0.21 -0.04 3.22 3.56 1aggA5 ARG 23 HD3 -0.03 0.10 0.09 -0.04 3.22 3.34 1aggA5 PRO 24 HA -0.06 0.04 0.47 -0.51 4.44 4.38 1aggA5 PRO 24 HB2 -0.06 0.04 0.09 -0.04 2.28 2.32 1aggA5 PRO 24 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 1aggA5 PRO 24 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.96 1aggA5 PRO 24 HG3 -0.04 0.05 0.06 -0.04 2.03 2.05 1aggA5 PRO 24 HD2 -0.04 0.28 0.28 -0.04 3.68 4.16 1aggA5 PRO 24 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 1aggA5 CYS 25 H -0.04 0.18 0.19 -0.55 8.50 8.28 1aggA5 CYS 25 HA 0.07 0.15 0.83 -0.75 4.58 4.88 1aggA5 CYS 25 HB2 0.11 -0.04 -0.06 -0.04 2.97 2.94 1aggA5 CYS 25 HB3 0.40 -0.07 -0.23 -0.04 2.97 3.02 1aggA5 ARG 26 H 0.18 0.71 0.17 -0.55 8.46 8.97 1aggA5 ARG 26 HA 0.55 0.06 0.62 -0.75 4.34 4.82 1aggA5 ARG 26 HB2 0.14 0.00 0.00 -0.04 1.90 2.00 1aggA5 ARG 26 HB3 0.16 0.06 0.02 -0.04 1.80 1.99 1aggA5 ARG 26 HG2 0.13 -0.05 -0.34 -0.04 1.67 1.36 1aggA5 ARG 26 HG3 0.12 -0.01 -0.09 -0.04 1.67 1.65 1aggA5 ARG 26 HD2 0.24 -0.01 0.03 -0.04 3.22 3.43 1aggA5 ARG 26 HD3 0.37 0.10 0.13 -0.04 3.22 3.79 1aggA5 CYS 27 H -0.16 0.12 0.07 -0.55 8.50 7.99 1aggA5 CYS 27 HA -0.09 -0.28 0.26 -0.75 4.58 3.70 1aggA5 CYS 27 HB2 -0.43 0.09 0.04 -0.04 2.97 2.63 1aggA5 CYS 27 HB3 -0.30 0.04 -0.05 -0.04 2.97 2.62 1aggA5 SER 28 H -0.08 0.08 -0.00 -0.55 8.46 7.92 1aggA5 SER 28 HA 0.00 0.14 0.28 -0.75 4.49 4.16 1aggA5 SER 28 HB2 -0.01 0.21 0.10 -0.04 3.95 4.21 1aggA5 SER 28 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.90 1aggA5 MET 29 H -0.02 0.11 0.11 -0.55 8.47 8.13 1aggA5 MET 29 HA -0.03 0.13 0.38 -0.75 4.52 4.25 1aggA5 MET 29 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1aggA5 MET 29 HB3 -0.02 0.05 -0.01 -0.04 2.03 2.00 1aggA5 MET 29 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 1aggA5 MET 29 HG3 -0.02 0.04 0.03 -0.04 2.56 2.57 1aggA5 MET 29 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1aggA5 ILE 30 H -0.04 -0.02 -0.22 -0.55 8.25 7.42 1aggA5 ILE 30 HA -0.04 0.13 0.54 -0.75 4.18 4.06 1aggA5 ILE 30 HB -0.04 0.08 0.11 -0.04 1.89 2.00 1aggA5 ILE 30 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 1aggA5 ILE 30 HG13 -0.02 0.03 -0.01 -0.04 1.21 1.16 1aggA5 ILE 30 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1aggA5 ILE 30 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 1aggA5 GLY 31 H -0.08 0.09 -0.22 -0.55 8.43 7.67 1aggA5 GLY 31 HA2 -0.17 0.08 0.24 -0.51 4.01 3.65 1aggA5 GLY 31 HA3 -0.11 0.17 0.46 -0.51 4.01 4.01 1aggA5 THR 32 H -0.08 0.13 -0.09 -0.55 8.28 7.70 1aggA5 THR 32 HA -0.10 0.10 0.70 -0.75 4.39 4.34 1aggA5 THR 32 HB -0.04 0.01 0.07 -0.04 4.32 4.32 1aggA5 THR 32 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 1aggA5 ASN 33 H -0.05 0.11 0.13 -0.55 8.53 8.18 1aggA5 ASN 33 HA -0.01 0.12 0.41 -0.75 4.76 4.52 1aggA5 ASN 33 HB2 -0.02 0.11 0.35 -0.04 2.88 3.28 1aggA5 ASN 33 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 1aggA5 ASN 33 HD21 -0.02 0.03 -0.21 -0.04 7.03 6.80 1aggA5 ASN 33 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1aggA5 CYS 34 H -0.04 0.02 0.10 -0.55 8.50 8.03 1aggA5 CYS 34 HA -0.09 -0.20 0.33 -0.75 4.58 3.86 1aggA5 CYS 34 HB2 0.09 -0.01 -0.45 -0.04 2.97 2.57 1aggA5 CYS 34 HB3 0.04 0.04 -0.23 -0.04 2.97 2.78 1aggA5 GLU 35 H 0.05 0.25 0.01 -0.55 8.60 8.37 1aggA5 GLU 35 HA 0.05 0.25 0.48 -0.75 4.29 4.32 1aggA5 GLU 35 HB2 0.16 0.11 -0.07 -0.04 2.09 2.25 1aggA5 GLU 35 HB3 0.11 -0.06 -0.18 -0.04 1.99 1.82 1aggA5 GLU 35 HG2 0.05 0.09 -0.29 -0.04 2.34 2.16 1aggA5 GLU 35 HG3 0.06 -0.10 -0.20 -0.04 2.34 2.07 1aggA5 CYS 36 H 0.00 0.09 0.05 -0.55 8.50 8.10 1aggA5 CYS 36 HA -0.03 0.19 0.53 -0.75 4.58 4.51 1aggA5 CYS 36 HB2 -0.05 -0.49 0.04 -0.04 2.97 2.43 1aggA5 CYS 36 HB3 -0.10 0.22 0.14 -0.04 2.97 3.19 1aggA5 THR 37 H -0.12 0.55 0.25 -0.55 8.28 8.41 1aggA5 THR 37 HA -0.48 0.11 0.80 -0.75 4.39 4.07 1aggA5 THR 37 HB -0.05 -0.02 -0.22 -0.04 4.32 3.99 1aggA5 THR 37 HG23 0.00 0.00 -0.22 -0.04 1.22 0.96 1aggA5 PRO 38 HA -0.06 0.14 0.52 -0.51 4.44 4.53 1aggA5 PRO 38 HB2 -0.00 0.05 0.10 -0.04 2.28 2.38 1aggA5 PRO 38 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1aggA5 PRO 38 HG2 0.03 -0.11 0.15 -0.04 2.03 2.06 1aggA5 PRO 38 HG3 0.05 0.09 0.07 -0.04 2.03 2.20 1aggA5 PRO 38 HD2 -0.17 0.14 0.15 -0.04 3.68 3.76 1aggA5 PRO 38 HD3 -0.41 0.07 0.09 -0.04 3.65 3.36 1aggA5 ARG 39 H 0.00 -0.00 0.08 -0.55 8.46 7.98 1aggA5 ARG 39 HA -0.01 0.22 0.71 -0.75 4.34 4.51 1aggA5 ARG 39 HB2 0.01 -0.05 0.01 -0.04 1.90 1.83 1aggA5 ARG 39 HB3 0.01 0.04 -0.08 -0.04 1.80 1.72 1aggA5 ARG 39 HG2 -0.01 0.12 -0.04 -0.04 1.67 1.70 1aggA5 ARG 39 HG3 -0.00 -0.07 -0.37 -0.04 1.67 1.18 1aggA5 ARG 39 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.10 1aggA5 ARG 39 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1aggA5 LEU 40 H 0.03 0.02 0.09 -0.55 8.37 7.96 1aggA5 LEU 40 HA 0.05 0.03 0.34 -0.75 4.35 4.01 1aggA5 LEU 40 HB2 0.04 0.17 0.11 -0.04 1.64 1.92 1aggA5 LEU 40 HB3 0.05 0.03 -0.04 -0.04 1.64 1.63 1aggA5 LEU 40 HG 0.10 0.01 -0.03 -0.04 1.64 1.68 1aggA5 LEU 40 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.72 1aggA5 LEU 40 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 1aggA5 ILE 41 H 0.02 0.33 0.18 -0.55 8.25 8.23 1aggA5 ILE 41 HA 0.02 0.02 0.36 -0.75 4.18 3.83 1aggA5 ILE 41 HB 0.02 0.12 0.20 -0.04 1.89 2.19 1aggA5 ILE 41 HG12 0.01 -0.13 -0.54 -0.04 1.49 0.79 1aggA5 ILE 41 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 1aggA5 ILE 41 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 1aggA5 ILE 41 HD13 0.01 0.03 -0.03 -0.04 0.88 0.84 1aggA5 MET 42 H 0.02 0.16 0.14 -0.55 8.47 8.24 1aggA5 MET 42 HA 0.02 0.13 0.73 -0.75 4.52 4.65 1aggA5 MET 42 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.09 1aggA5 MET 42 HB3 0.03 0.04 -0.23 -0.04 2.03 1.83 1aggA5 MET 42 HG2 0.03 0.04 -0.10 -0.04 2.63 2.55 1aggA5 MET 42 HG3 0.03 0.01 -0.08 -0.04 2.56 2.49 1aggA5 MET 42 HE3 0.04 0.02 -0.02 -0.04 2.10 2.10 1aggA5 GLU 43 H 0.02 0.08 0.05 -0.55 8.60 8.21 1aggA5 GLU 43 HA 0.02 -0.06 0.33 -0.75 4.29 3.83 1aggA5 GLU 43 HB2 0.02 -0.04 -0.15 -0.04 2.09 1.88 1aggA5 GLU 43 HB3 0.03 0.21 0.10 -0.04 1.99 2.29 1aggA5 GLU 43 HG2 0.03 0.00 -0.35 -0.04 2.34 1.99 1aggA5 GLU 43 HG3 0.02 -0.07 0.00 -0.04 2.34 2.25 1aggA5 GLY 44 H 0.02 0.05 0.04 -0.55 8.43 8.00 1aggA5 GLY 44 HA2 0.02 0.12 0.36 -0.51 4.01 4.00 1aggA5 GLY 44 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 1aggA5 LEU 45 H 0.02 0.06 0.04 -0.55 8.37 7.94 1aggA5 LEU 45 HA 0.05 0.15 0.66 -0.75 4.35 4.45 1aggA5 LEU 45 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 1aggA5 LEU 45 HB3 0.02 -0.02 0.17 -0.04 1.64 1.77 1aggA5 LEU 45 HG 0.00 0.00 0.00 -0.04 1.64 1.61 1aggA5 LEU 45 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.76 1aggA5 LEU 45 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1aggA5 SER 46 H 0.06 0.33 -0.02 -0.55 8.46 8.29 1aggA5 SER 46 HA 0.07 0.03 0.68 -0.75 4.49 4.52 1aggA5 SER 46 HB2 0.03 -0.01 0.00 -0.04 3.95 3.93 1aggA5 SER 46 HB3 0.03 0.02 -0.15 -0.04 3.93 3.80 1aggA5 PHE 47 H 0.17 0.09 -0.05 -0.55 8.34 8.01 1aggA5 PHE 47 HA 0.00 0.21 0.67 -0.75 4.62 4.74 1aggA5 PHE 47 HB2 0.00 0.00 -0.03 -0.04 3.15 3.08 1aggA5 PHE 47 HB3 0.00 -0.10 0.11 -0.04 3.06 3.03 1aggA5 PHE 47 HD2 0.00 -0.05 -0.05 -0.04 7.28 7.14 1aggA5 PHE 47 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.30 1aggA5 PHE 47 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1aggA5 ALA 48 H 0.22 0.01 0.03 -0.55 8.40 8.12 1aggA5 ALA 48 HA 0.07 0.03 0.16 -0.75 4.34 3.85 1aggA5 ALA 48 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.40