============================================================================= 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 -2.220 -3.508 13.395 -99.200 -91.000 TRP 14 1.040 -6.655 8.085 3.767 -99.200 -91.000 TRP6 14 1.020 -8.927 8.191 4.381 -99.200 -91.000 PHE 47 1.000 9.594 -2.124 -1.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA1 GLU 1 HA 0.00 -0.08 0.19 -0.75 4.29 3.64 1aggA1 GLU 1 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1aggA1 GLU 1 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 1aggA1 GLU 1 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 1aggA1 GLU 1 HG3 0.00 -0.02 -0.29 -0.04 2.34 1.99 1aggA1 ASP 2 H 0.00 0.17 0.05 -0.55 8.40 8.07 1aggA1 ASP 2 HA 0.01 0.11 0.76 -0.75 4.63 4.75 1aggA1 ASP 2 HB2 0.00 -0.01 0.14 -0.04 2.71 2.81 1aggA1 ASP 2 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 1aggA1 ASN 3 H 0.00 0.17 -0.09 -0.55 8.53 8.06 1aggA1 ASN 3 HA 0.00 0.05 0.29 -0.75 4.76 4.35 1aggA1 ASN 3 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1aggA1 ASN 3 HB3 0.00 0.15 0.27 -0.04 2.79 3.17 1aggA1 ASN 3 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1aggA1 ASN 3 HD22 0.00 0.00 -0.03 -0.04 7.74 7.68 1aggA1 CYS 4 H 0.00 0.15 0.13 -0.55 8.50 8.23 1aggA1 CYS 4 HA 0.00 0.24 0.65 -0.75 4.58 4.72 1aggA1 CYS 4 HB2 0.00 -0.12 0.15 -0.04 2.97 2.96 1aggA1 CYS 4 HB3 0.00 0.16 0.02 -0.04 2.97 3.11 1aggA1 ILE 5 H -0.00 0.32 0.18 -0.55 8.25 8.20 1aggA1 ILE 5 HA -0.00 0.17 0.86 -0.75 4.18 4.45 1aggA1 ILE 5 HB -0.01 -0.00 -0.16 -0.04 1.89 1.68 1aggA1 ILE 5 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.37 1aggA1 ILE 5 HG13 -0.00 -0.01 -0.28 -0.04 1.21 0.88 1aggA1 ILE 5 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1aggA1 ILE 5 HD13 -0.01 0.02 -0.27 -0.04 0.88 0.57 1aggA1 ALA 6 H 0.00 0.29 0.06 -0.55 8.40 8.20 1aggA1 ALA 6 HA 0.00 0.02 0.32 -0.75 4.34 3.93 1aggA1 ALA 6 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1aggA1 GLU 7 H -0.01 -0.04 -0.86 -0.55 8.60 7.15 1aggA1 GLU 7 HA -0.01 0.14 0.61 -0.75 4.29 4.27 1aggA1 GLU 7 HB2 -0.00 -0.08 -0.01 -0.04 2.09 1.96 1aggA1 GLU 7 HB3 0.01 0.07 -0.04 -0.04 1.99 1.98 1aggA1 GLU 7 HG2 0.02 0.09 -0.12 -0.04 2.34 2.28 1aggA1 GLU 7 HG3 0.01 -0.11 -0.20 -0.04 2.34 2.00 1aggA1 ASP 8 H -0.07 0.09 0.08 -0.55 8.40 7.95 1aggA1 ASP 8 HA -0.19 0.09 0.44 -0.75 4.63 4.21 1aggA1 ASP 8 HB2 -0.36 -0.04 0.04 -0.04 2.71 2.31 1aggA1 ASP 8 HB3 -0.16 -0.03 -0.06 -0.04 2.70 2.42 1aggA1 TYR 9 HA -0.01 0.35 0.34 -0.75 4.56 4.48 1aggA1 TYR 9 HB2 -0.01 -0.06 0.06 -0.04 3.06 3.02 1aggA1 TYR 9 HB3 -0.01 0.04 0.19 -0.04 2.98 3.15 1aggA1 TYR 9 HD2 -0.00 -0.00 0.02 -0.04 7.15 7.12 1aggA1 TYR 9 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 1aggA1 GLY 10 H -0.01 0.12 -0.18 -0.55 8.43 7.82 1aggA1 GLY 10 HA2 0.02 0.06 0.43 -0.51 4.01 4.01 1aggA1 GLY 10 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.70 1aggA1 LYS 11 H -0.01 0.10 0.12 -0.55 8.42 8.08 1aggA1 LYS 11 HA -0.04 0.29 0.90 -0.75 4.32 4.72 1aggA1 LYS 11 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.84 1aggA1 LYS 11 HB3 -0.04 0.07 0.05 -0.04 1.79 1.83 1aggA1 LYS 11 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 1aggA1 LYS 11 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1aggA1 LYS 11 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1aggA1 LYS 11 HD3 -0.02 0.10 -0.10 -0.04 1.68 1.62 1aggA1 LYS 11 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1aggA1 LYS 11 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1aggA1 CYS 12 H -0.08 0.68 0.07 -0.55 8.50 8.63 1aggA1 CYS 12 HA -0.04 0.13 0.57 -0.75 4.58 4.48 1aggA1 CYS 12 HB2 -0.03 0.19 0.01 -0.04 2.97 3.09 1aggA1 CYS 12 HB3 -0.04 -0.05 -0.47 -0.04 2.97 2.38 1aggA1 THR 13 H -0.04 0.51 0.09 -0.55 8.28 8.30 1aggA1 THR 13 HA -0.16 0.07 0.65 -0.75 4.39 4.19 1aggA1 THR 13 HB 0.01 -0.13 -0.07 -0.04 4.32 4.09 1aggA1 THR 13 HG23 0.02 0.06 -0.06 -0.04 1.22 1.20 1aggA1 TRP 14 H 0.05 0.13 0.05 -0.55 7.97 7.66 1aggA1 TRP 14 HA -0.01 0.20 0.71 -0.75 4.62 4.77 1aggA1 TRP 14 HB2 -0.00 -0.03 0.21 -0.04 3.23 3.36 1aggA1 TRP 14 HB3 -0.00 0.07 0.08 -0.04 3.23 3.34 1aggA1 TRP 14 HD1 -0.01 0.07 -0.07 -0.04 7.22 7.17 1aggA1 TRP 14 HE1 -0.00 0.26 -0.13 -0.04 10.20 10.29 1aggA1 TRP 14 HE3 -0.00 -0.04 0.05 -0.04 7.59 7.56 1aggA1 TRP 14 HZ2 0.00 -0.05 0.07 -0.04 7.44 7.42 1aggA1 TRP 14 HZ3 0.00 0.04 0.03 -0.04 7.13 7.17 1aggA1 TRP 14 HH2 0.00 0.06 0.05 -0.04 7.19 7.26 1aggA1 GLY 15 H 0.15 0.34 -0.19 -0.55 8.43 8.18 1aggA1 GLY 15 HA2 0.06 0.05 0.35 -0.51 4.01 3.96 1aggA1 GLY 15 HA3 0.08 0.15 0.66 -0.51 4.01 4.39 1aggA1 GLY 16 H 0.06 -0.08 -0.49 -0.55 8.43 7.38 1aggA1 GLY 16 HA2 0.02 0.11 0.38 -0.51 4.01 4.01 1aggA1 GLY 16 HA3 0.02 -0.04 0.26 -0.51 4.01 3.74 1aggA1 THR 17 H 0.01 0.05 0.06 -0.55 8.28 7.85 1aggA1 THR 17 HA 0.01 0.12 0.51 -0.75 4.39 4.28 1aggA1 THR 17 HB -0.00 -0.01 -0.07 -0.04 4.32 4.20 1aggA1 THR 17 HG23 0.00 0.08 -0.04 -0.04 1.22 1.21 1aggA1 LYS 18 H 0.01 0.15 0.18 -0.55 8.42 8.21 1aggA1 LYS 18 HA 0.01 0.15 0.61 -0.75 4.32 4.34 1aggA1 LYS 18 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 1aggA1 LYS 18 HB3 0.02 0.07 0.13 -0.04 1.79 1.98 1aggA1 LYS 18 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 1aggA1 LYS 18 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 1aggA1 LYS 18 HD2 0.07 0.11 -0.26 -0.04 1.69 1.57 1aggA1 LYS 18 HD3 0.07 -0.05 -0.08 -0.04 1.68 1.58 1aggA1 LYS 18 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.01 1aggA1 LYS 18 HE3 0.09 -0.00 0.00 -0.04 2.99 3.04 1aggA1 CYS 19 H 0.00 0.37 0.17 -0.55 8.50 8.49 1aggA1 CYS 19 HA -0.01 0.04 0.69 -0.75 4.58 4.54 1aggA1 CYS 19 HB2 -0.01 0.20 0.15 -0.04 2.97 3.27 1aggA1 CYS 19 HB3 -0.01 -0.05 0.13 -0.04 2.97 3.00 1aggA1 CYS 20 H 0.00 0.63 0.18 -0.55 8.50 8.76 1aggA1 CYS 20 HA 0.00 0.04 0.24 -0.75 4.58 4.10 1aggA1 CYS 20 HB2 0.01 -0.07 -0.33 -0.04 2.97 2.53 1aggA1 CYS 20 HB3 0.02 0.05 -0.00 -0.04 2.97 2.99 1aggA1 ARG 21 H 0.03 0.15 -0.19 -0.55 8.46 7.90 1aggA1 ARG 21 HA 0.10 0.20 0.64 -0.75 4.34 4.53 1aggA1 ARG 21 HB2 0.06 -0.01 0.04 -0.04 1.90 1.95 1aggA1 ARG 21 HB3 0.07 0.02 0.06 -0.04 1.80 1.91 1aggA1 ARG 21 HG2 0.08 0.00 0.03 -0.04 1.67 1.74 1aggA1 ARG 21 HG3 0.23 0.01 0.12 -0.04 1.67 1.99 1aggA1 ARG 21 HD2 0.29 0.04 0.04 -0.04 3.22 3.55 1aggA1 ARG 21 HD3 0.10 -0.01 0.01 -0.04 3.22 3.27 1aggA1 GLY 22 H -0.00 0.27 -0.67 -0.55 8.43 7.48 1aggA1 GLY 22 HA2 -0.08 0.10 0.30 -0.51 4.01 3.82 1aggA1 GLY 22 HA3 -0.19 -0.09 0.57 -0.51 4.01 3.79 1aggA1 ARG 23 H -0.01 0.26 -0.11 -0.55 8.46 8.05 1aggA1 ARG 23 HA 0.01 0.22 0.56 -0.75 4.34 4.38 1aggA1 ARG 23 HB2 -0.00 -0.21 0.00 -0.04 1.90 1.64 1aggA1 ARG 23 HB3 -0.02 0.22 0.01 -0.04 1.80 1.98 1aggA1 ARG 23 HG2 0.04 -0.09 -0.34 -0.04 1.67 1.24 1aggA1 ARG 23 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.45 1aggA1 ARG 23 HD2 -0.01 0.05 0.08 -0.04 3.22 3.30 1aggA1 ARG 23 HD3 0.02 0.06 0.07 -0.04 3.22 3.33 1aggA1 PRO 24 HA 0.03 0.04 0.27 -0.51 4.44 4.27 1aggA1 PRO 24 HB2 0.05 0.06 -0.00 -0.04 2.28 2.35 1aggA1 PRO 24 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 1aggA1 PRO 24 HG2 0.01 0.06 -0.24 -0.04 2.03 1.82 1aggA1 PRO 24 HG3 0.02 -0.29 -0.07 -0.04 2.03 1.64 1aggA1 PRO 24 HD2 -0.00 0.30 0.01 -0.04 3.68 3.94 1aggA1 PRO 24 HD3 0.01 0.39 -0.01 -0.04 3.65 4.00 1aggA1 CYS 25 H 0.11 0.18 0.15 -0.55 8.50 8.39 1aggA1 CYS 25 HA 0.03 0.18 0.73 -0.75 4.58 4.77 1aggA1 CYS 25 HB2 0.09 -0.04 -0.06 -0.04 2.97 2.92 1aggA1 CYS 25 HB3 0.00 -0.07 -0.24 -0.04 2.97 2.62 1aggA1 ARG 26 H 0.03 0.65 0.10 -0.55 8.46 8.69 1aggA1 ARG 26 HA 0.42 0.05 0.58 -0.75 4.34 4.64 1aggA1 ARG 26 HB2 0.14 -0.01 -0.13 -0.04 1.90 1.86 1aggA1 ARG 26 HB3 0.09 0.03 -0.03 -0.04 1.80 1.85 1aggA1 ARG 26 HG2 0.11 -0.02 -0.04 -0.04 1.67 1.69 1aggA1 ARG 26 HG3 0.14 0.13 -0.08 -0.04 1.67 1.82 1aggA1 ARG 26 HD2 0.19 0.00 0.01 -0.04 3.22 3.38 1aggA1 ARG 26 HD3 0.44 -0.08 0.10 -0.04 3.22 3.63 1aggA1 CYS 27 H 0.06 0.12 0.05 -0.55 8.50 8.18 1aggA1 CYS 27 HA -0.37 -0.23 0.15 -0.75 4.58 3.37 1aggA1 CYS 27 HB2 -0.39 0.09 0.03 -0.04 2.97 2.65 1aggA1 CYS 27 HB3 -0.33 -0.01 -0.30 -0.04 2.97 2.28 1aggA1 SER 28 H -0.19 0.09 -0.05 -0.55 8.46 7.77 1aggA1 SER 28 HA -0.04 0.11 0.41 -0.75 4.49 4.21 1aggA1 SER 28 HB2 -0.10 0.17 0.06 -0.04 3.95 4.04 1aggA1 SER 28 HB3 -0.05 -0.18 0.15 -0.04 3.93 3.81 1aggA1 MET 29 H -0.02 0.13 0.13 -0.55 8.47 8.16 1aggA1 MET 29 HA 0.00 0.14 0.32 -0.75 4.52 4.23 1aggA1 MET 29 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 1aggA1 MET 29 HB3 -0.00 0.04 -0.00 -0.04 2.03 2.02 1aggA1 MET 29 HG2 -0.01 0.00 0.04 -0.04 2.63 2.62 1aggA1 MET 29 HG3 0.00 0.05 0.04 -0.04 2.56 2.61 1aggA1 MET 29 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1aggA1 ILE 30 H -0.02 0.00 -0.21 -0.55 8.25 7.47 1aggA1 ILE 30 HA 0.00 0.14 0.55 -0.75 4.18 4.11 1aggA1 ILE 30 HB -0.01 -0.00 0.07 -0.04 1.89 1.91 1aggA1 ILE 30 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.43 1aggA1 ILE 30 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.06 1aggA1 ILE 30 HG23 -0.03 -0.06 0.01 -0.04 0.93 0.81 1aggA1 ILE 30 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1aggA1 GLY 31 H -0.03 0.06 -0.28 -0.55 8.43 7.63 1aggA1 GLY 31 HA2 0.05 0.09 0.23 -0.51 4.01 3.88 1aggA1 GLY 31 HA3 0.06 0.17 0.62 -0.51 4.01 4.34 1aggA1 THR 32 H -0.03 0.11 -0.12 -0.55 8.28 7.69 1aggA1 THR 32 HA -0.14 0.13 0.71 -0.75 4.39 4.33 1aggA1 THR 32 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 1aggA1 THR 32 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 1aggA1 ASN 33 H -0.16 0.10 0.12 -0.55 8.53 8.04 1aggA1 ASN 33 HA -0.12 0.07 0.40 -0.75 4.76 4.36 1aggA1 ASN 33 HB2 -0.08 0.13 0.17 -0.04 2.88 3.07 1aggA1 ASN 33 HB3 -0.07 0.05 0.19 -0.04 2.79 2.92 1aggA1 ASN 33 HD21 -0.04 -0.02 -0.25 -0.04 7.03 6.68 1aggA1 ASN 33 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 1aggA1 CYS 34 H -0.31 -0.06 0.08 -0.55 8.50 7.66 1aggA1 CYS 34 HA -0.38 -0.18 0.11 -0.75 4.58 3.38 1aggA1 CYS 34 HB2 -0.41 -0.01 -0.48 -0.04 2.97 2.03 1aggA1 CYS 34 HB3 -0.42 0.16 -0.35 -0.04 2.97 2.32 1aggA1 GLU 35 H -0.18 0.26 0.04 -0.55 8.60 8.17 1aggA1 GLU 35 HA -0.06 0.20 0.75 -0.75 4.29 4.43 1aggA1 GLU 35 HB2 0.02 0.12 -0.04 -0.04 2.09 2.14 1aggA1 GLU 35 HB3 0.02 0.08 0.07 -0.04 1.99 2.13 1aggA1 GLU 35 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.26 1aggA1 GLU 35 HG3 -0.05 -0.14 -0.12 -0.04 2.34 2.00 1aggA1 CYS 36 H -0.01 0.36 -0.03 -0.55 8.50 8.26 1aggA1 CYS 36 HA -0.03 0.13 0.57 -0.75 4.58 4.50 1aggA1 CYS 36 HB2 -0.04 -0.39 -0.16 -0.04 2.97 2.34 1aggA1 CYS 36 HB3 -0.07 0.24 -0.13 -0.04 2.97 2.96 1aggA1 THR 37 H -0.05 0.53 0.15 -0.55 8.28 8.37 1aggA1 THR 37 HA -0.16 0.33 0.72 -0.75 4.39 4.53 1aggA1 THR 37 HB -0.01 -0.06 -0.17 -0.04 4.32 4.05 1aggA1 THR 37 HG23 0.03 0.01 -0.24 -0.04 1.22 0.98 1aggA1 PRO 38 HA -0.07 0.06 0.38 -0.51 4.44 4.30 1aggA1 PRO 38 HB2 -0.04 0.02 0.03 -0.04 2.28 2.25 1aggA1 PRO 38 HB3 -0.11 0.01 0.10 -0.04 2.02 1.98 1aggA1 PRO 38 HG2 -0.04 -0.00 0.14 -0.04 2.03 2.09 1aggA1 PRO 38 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 1aggA1 PRO 38 HD2 -0.11 0.11 0.21 -0.04 3.68 3.84 1aggA1 PRO 38 HD3 -0.40 0.33 0.22 -0.04 3.65 3.75 1aggA1 ARG 39 H -0.02 0.22 -0.05 -0.55 8.46 8.06 1aggA1 ARG 39 HA 0.01 0.06 0.41 -0.75 4.34 4.06 1aggA1 ARG 39 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 1aggA1 ARG 39 HB3 0.01 0.11 -0.02 -0.04 1.80 1.86 1aggA1 ARG 39 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.57 1aggA1 ARG 39 HG3 0.01 0.00 -0.04 -0.04 1.67 1.61 1aggA1 ARG 39 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1aggA1 ARG 39 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1aggA1 LEU 40 H 0.01 -0.02 0.08 -0.55 8.37 7.91 1aggA1 LEU 40 HA 0.02 0.13 0.79 -0.75 4.35 4.54 1aggA1 LEU 40 HB2 0.02 -0.02 0.19 -0.04 1.64 1.79 1aggA1 LEU 40 HB3 0.03 0.20 -0.02 -0.04 1.64 1.80 1aggA1 LEU 40 HG 0.03 -0.10 -0.28 -0.04 1.64 1.24 1aggA1 LEU 40 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.78 1aggA1 LEU 40 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 1aggA1 ILE 41 H 0.02 0.14 0.08 -0.55 8.25 7.94 1aggA1 ILE 41 HA 0.01 -0.02 0.41 -0.75 4.18 3.83 1aggA1 ILE 41 HB 0.01 -0.00 0.05 -0.04 1.89 1.91 1aggA1 ILE 41 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1aggA1 ILE 41 HG13 0.01 -0.04 0.03 -0.04 1.21 1.17 1aggA1 ILE 41 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1aggA1 ILE 41 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1aggA1 MET 42 H 0.01 0.04 0.07 -0.55 8.47 8.04 1aggA1 MET 42 HA 0.00 -0.09 0.36 -0.75 4.52 4.04 1aggA1 MET 42 HB2 0.00 -0.07 -0.07 -0.04 2.15 1.98 1aggA1 MET 42 HB3 0.00 0.20 0.28 -0.04 2.03 2.47 1aggA1 MET 42 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1aggA1 MET 42 HG3 -0.01 0.03 -0.06 -0.04 2.56 2.48 1aggA1 MET 42 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1aggA1 GLU 43 H -0.00 0.00 0.01 -0.55 8.60 8.07 1aggA1 GLU 43 HA -0.01 -0.04 0.34 -0.75 4.29 3.83 1aggA1 GLU 43 HB2 -0.01 0.22 0.23 -0.04 2.09 2.49 1aggA1 GLU 43 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.92 1aggA1 GLU 43 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.25 1aggA1 GLU 43 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.26 1aggA1 GLY 44 H -0.00 0.10 0.07 -0.55 8.43 8.05 1aggA1 GLY 44 HA2 0.01 -0.01 0.33 -0.51 4.01 3.84 1aggA1 GLY 44 HA3 0.02 0.08 0.74 -0.51 4.01 4.34 1aggA1 LEU 45 H 0.01 0.03 0.13 -0.55 8.37 8.00 1aggA1 LEU 45 HA 0.02 -0.14 0.31 -0.75 4.35 3.79 1aggA1 LEU 45 HB2 0.02 0.20 -0.10 -0.04 1.64 1.72 1aggA1 LEU 45 HB3 0.03 0.06 -0.03 -0.04 1.64 1.66 1aggA1 LEU 45 HG 0.01 0.02 -0.35 -0.04 1.64 1.29 1aggA1 LEU 45 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1aggA1 LEU 45 HD23 0.02 -0.04 -0.14 -0.04 0.89 0.68 1aggA1 SER 46 H 0.03 -0.02 0.13 -0.55 8.46 8.06 1aggA1 SER 46 HA 0.05 0.10 0.49 -0.75 4.49 4.37 1aggA1 SER 46 HB2 0.06 0.00 0.04 -0.04 3.95 4.01 1aggA1 SER 46 HB3 0.03 0.05 0.10 -0.04 3.93 4.07 1aggA1 PHE 47 H 0.10 0.15 0.12 -0.55 8.34 8.16 1aggA1 PHE 47 HA -0.00 0.06 0.54 -0.75 4.62 4.47 1aggA1 PHE 47 HB2 -0.00 -0.07 -0.03 -0.04 3.15 3.01 1aggA1 PHE 47 HB3 -0.00 0.08 0.24 -0.04 3.06 3.34 1aggA1 PHE 47 HD2 -0.00 0.06 0.01 -0.04 7.28 7.31 1aggA1 PHE 47 HE2 -0.00 -0.04 -0.03 -0.04 7.38 7.27 1aggA1 PHE 47 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 1aggA1 ALA 48 H -0.18 0.20 0.20 -0.55 8.40 8.07 1aggA1 ALA 48 HA -0.10 0.08 0.44 -0.75 4.34 4.01 1aggA1 ALA 48 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35