============================================================================= 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 -3.455 -2.671 12.166 -99.200 -91.000 TRP 14 1.040 -6.412 7.664 2.192 -99.200 -91.000 TRP6 14 1.020 -7.686 9.007 0.736 -99.200 -91.000 PHE 47 1.000 -21.706 -10.857 -2.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA19 GLU 1 HA -0.01 -0.08 0.17 -0.75 4.29 3.62 1aggA19 GLU 1 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1aggA19 GLU 1 HB3 -0.01 0.02 -0.10 -0.04 1.99 1.86 1aggA19 GLU 1 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1aggA19 GLU 1 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.29 1aggA19 ASP 2 H -0.01 0.14 0.00 -0.55 8.40 7.99 1aggA19 ASP 2 HA -0.01 0.11 0.77 -0.75 4.63 4.75 1aggA19 ASP 2 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.84 1aggA19 ASP 2 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.70 1aggA19 ASN 3 H -0.01 0.22 -0.18 -0.55 8.53 8.02 1aggA19 ASN 3 HA -0.00 0.01 0.30 -0.75 4.76 4.32 1aggA19 ASN 3 HB2 -0.00 0.16 0.38 -0.04 2.88 3.38 1aggA19 ASN 3 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 1aggA19 ASN 3 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 1aggA19 ASN 3 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.61 1aggA19 CYS 4 H -0.00 0.12 0.12 -0.55 8.50 8.19 1aggA19 CYS 4 HA -0.01 0.26 0.67 -0.75 4.58 4.75 1aggA19 CYS 4 HB2 -0.01 -0.13 0.13 -0.04 2.97 2.92 1aggA19 CYS 4 HB3 -0.01 0.16 0.04 -0.04 2.97 3.12 1aggA19 ILE 5 H -0.01 0.31 0.08 -0.55 8.25 8.08 1aggA19 ILE 5 HA -0.00 0.22 0.80 -0.75 4.18 4.44 1aggA19 ILE 5 HB -0.01 -0.09 -0.11 -0.04 1.89 1.64 1aggA19 ILE 5 HG12 -0.00 0.04 -0.53 -0.04 1.49 0.96 1aggA19 ILE 5 HG13 0.00 0.02 -0.39 -0.04 1.21 0.80 1aggA19 ILE 5 HG23 0.00 0.06 -0.22 -0.04 0.93 0.73 1aggA19 ILE 5 HD13 0.01 0.03 -0.25 -0.04 0.88 0.63 1aggA19 ALA 6 H -0.00 0.32 -0.00 -0.55 8.40 8.17 1aggA19 ALA 6 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1aggA19 ALA 6 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1aggA19 GLU 7 H -0.01 -0.00 -0.81 -0.55 8.60 7.23 1aggA19 GLU 7 HA -0.01 0.12 0.78 -0.75 4.29 4.43 1aggA19 GLU 7 HB2 0.01 -0.09 -0.12 -0.04 2.09 1.85 1aggA19 GLU 7 HB3 0.02 0.18 -0.28 -0.04 1.99 1.87 1aggA19 GLU 7 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 1aggA19 GLU 7 HG3 0.02 0.06 -0.06 -0.04 2.34 2.31 1aggA19 ASP 8 H -0.02 0.20 0.09 -0.55 8.40 8.12 1aggA19 ASP 8 HA -0.20 0.00 0.40 -0.75 4.63 4.07 1aggA19 ASP 8 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1aggA19 ASP 8 HB3 -0.33 0.07 -0.05 -0.04 2.70 2.35 1aggA19 TYR 9 H -0.49 0.16 -0.05 -0.55 8.29 7.36 1aggA19 TYR 9 HA 0.02 0.11 0.34 -0.75 4.56 4.27 1aggA19 TYR 9 HB2 0.01 0.12 0.16 -0.04 3.06 3.31 1aggA19 TYR 9 HB3 0.01 -0.02 0.18 -0.04 2.98 3.11 1aggA19 TYR 9 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 1aggA19 TYR 9 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1aggA19 GLY 10 H -0.02 0.18 -0.27 -0.55 8.43 7.77 1aggA19 GLY 10 HA2 0.04 0.11 0.55 -0.51 4.01 4.19 1aggA19 GLY 10 HA3 0.02 -0.00 0.17 -0.51 4.01 3.68 1aggA19 LYS 11 H 0.03 0.08 0.11 -0.55 8.42 8.08 1aggA19 LYS 11 HA 0.04 0.21 0.36 -0.75 4.32 4.17 1aggA19 LYS 11 HB2 0.03 0.07 0.00 -0.04 1.87 1.92 1aggA19 LYS 11 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 1aggA19 LYS 11 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1aggA19 LYS 11 HG3 0.02 -0.04 0.13 -0.04 1.46 1.53 1aggA19 LYS 11 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 1aggA19 LYS 11 HD3 0.02 -0.07 0.12 -0.04 1.68 1.70 1aggA19 LYS 11 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1aggA19 LYS 11 HE3 0.02 0.07 -0.09 -0.04 2.99 2.95 1aggA19 CYS 12 H 0.04 0.63 0.22 -0.55 8.50 8.84 1aggA19 CYS 12 HA 0.02 0.09 0.57 -0.75 4.58 4.50 1aggA19 CYS 12 HB2 0.02 0.22 -0.03 -0.04 2.97 3.15 1aggA19 CYS 12 HB3 0.02 0.02 -0.42 -0.04 2.97 2.54 1aggA19 THR 13 H 0.04 0.46 0.11 -0.55 8.28 8.34 1aggA19 THR 13 HA 0.09 0.08 0.43 -0.75 4.39 4.24 1aggA19 THR 13 HB 0.04 0.19 -0.43 -0.04 4.32 4.07 1aggA19 THR 13 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 1aggA19 TRP 14 H 0.22 0.23 -0.08 -0.55 7.97 7.79 1aggA19 TRP 14 HA -0.00 0.08 0.63 -0.75 4.62 4.57 1aggA19 TRP 14 HB2 0.00 -0.10 -0.04 -0.04 3.23 3.05 1aggA19 TRP 14 HB3 0.00 0.05 0.11 -0.04 3.23 3.35 1aggA19 TRP 14 HD1 -0.00 0.15 -0.05 -0.04 7.22 7.27 1aggA19 TRP 14 HE1 -0.00 0.02 0.04 -0.04 10.20 10.22 1aggA19 TRP 14 HE3 0.00 0.02 -0.07 -0.04 7.59 7.50 1aggA19 TRP 14 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1aggA19 TRP 14 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1aggA19 TRP 14 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.13 1aggA19 GLY 15 H -0.35 0.15 -0.05 -0.55 8.43 7.64 1aggA19 GLY 15 HA2 -0.29 0.01 0.31 -0.51 4.01 3.54 1aggA19 GLY 15 HA3 -0.18 0.14 0.64 -0.51 4.01 4.10 1aggA19 GLY 16 H -0.13 0.11 -0.02 -0.55 8.43 7.84 1aggA19 GLY 16 HA2 -0.03 0.12 0.45 -0.51 4.01 4.05 1aggA19 GLY 16 HA3 -0.02 0.03 -0.02 -0.51 4.01 3.49 1aggA19 THR 17 H -0.01 0.10 0.08 -0.55 8.28 7.91 1aggA19 THR 17 HA -0.03 0.17 0.80 -0.75 4.39 4.59 1aggA19 THR 17 HB -0.00 -0.04 -0.10 -0.04 4.32 4.14 1aggA19 THR 17 HG23 -0.01 0.08 -0.10 -0.04 1.22 1.15 1aggA19 LYS 18 H -0.02 0.24 0.18 -0.55 8.42 8.27 1aggA19 LYS 18 HA -0.00 0.14 0.58 -0.75 4.32 4.28 1aggA19 LYS 18 HB2 -0.03 0.10 0.08 -0.04 1.87 1.98 1aggA19 LYS 18 HB3 -0.01 -0.01 0.23 -0.04 1.79 1.96 1aggA19 LYS 18 HG2 -0.04 0.11 -0.09 -0.04 1.46 1.40 1aggA19 LYS 18 HG3 -0.07 0.02 -0.15 -0.04 1.46 1.22 1aggA19 LYS 18 HD2 -0.06 0.06 0.02 -0.04 1.69 1.66 1aggA19 LYS 18 HD3 -0.02 -0.18 0.13 -0.04 1.68 1.58 1aggA19 LYS 18 HE2 -0.16 0.04 0.05 -0.04 2.99 2.88 1aggA19 LYS 18 HE3 -0.21 -0.02 0.07 -0.04 2.99 2.78 1aggA19 CYS 19 H -0.01 0.27 0.13 -0.55 8.50 8.35 1aggA19 CYS 19 HA -0.01 0.04 0.39 -0.75 4.58 4.25 1aggA19 CYS 19 HB2 -0.03 0.12 0.05 -0.04 2.97 3.07 1aggA19 CYS 19 HB3 -0.02 -0.09 -0.04 -0.04 2.97 2.78 1aggA19 CYS 20 H -0.01 0.64 0.15 -0.55 8.50 8.72 1aggA19 CYS 20 HA -0.01 0.06 0.25 -0.75 4.58 4.12 1aggA19 CYS 20 HB2 -0.01 -0.08 -0.37 -0.04 2.97 2.48 1aggA19 CYS 20 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 1aggA19 ARG 21 H -0.01 0.11 -0.16 -0.55 8.46 7.85 1aggA19 ARG 21 HA -0.01 0.20 0.62 -0.75 4.34 4.40 1aggA19 ARG 21 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 1aggA19 ARG 21 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1aggA19 ARG 21 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1aggA19 ARG 21 HG3 -0.01 0.04 0.12 -0.04 1.67 1.78 1aggA19 ARG 21 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 1aggA19 ARG 21 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1aggA19 GLY 22 H -0.01 0.23 -0.73 -0.55 8.43 7.37 1aggA19 GLY 22 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 1aggA19 GLY 22 HA3 -0.01 0.07 0.44 -0.51 4.01 4.00 1aggA19 ARG 23 H -0.01 0.31 -0.00 -0.55 8.46 8.20 1aggA19 ARG 23 HA -0.01 0.20 0.81 -0.75 4.34 4.58 1aggA19 ARG 23 HB2 -0.02 -0.16 -0.12 -0.04 1.90 1.56 1aggA19 ARG 23 HB3 -0.03 0.08 -0.06 -0.04 1.80 1.74 1aggA19 ARG 23 HG2 -0.02 0.06 -0.44 -0.04 1.67 1.23 1aggA19 ARG 23 HG3 -0.03 -0.06 -0.17 -0.04 1.67 1.37 1aggA19 ARG 23 HD2 -0.03 -0.06 0.10 -0.04 3.22 3.20 1aggA19 ARG 23 HD3 -0.01 0.13 0.06 -0.04 3.22 3.35 1aggA19 PRO 24 HA 0.01 0.06 0.49 -0.51 4.44 4.50 1aggA19 PRO 24 HB2 0.06 0.11 0.04 -0.04 2.28 2.46 1aggA19 PRO 24 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1aggA19 PRO 24 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 1aggA19 PRO 24 HG3 0.02 0.02 0.16 -0.04 2.03 2.18 1aggA19 PRO 24 HD2 -0.01 0.04 0.36 -0.04 3.68 4.03 1aggA19 PRO 24 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 1aggA19 CYS 25 H 0.08 0.16 0.24 -0.55 8.50 8.43 1aggA19 CYS 25 HA 0.04 0.13 0.91 -0.75 4.58 4.90 1aggA19 CYS 25 HB2 0.06 -0.02 0.07 -0.04 2.97 3.03 1aggA19 CYS 25 HB3 0.15 -0.03 -0.24 -0.04 2.97 2.81 1aggA19 ARG 26 H 0.08 0.73 0.19 -0.55 8.46 8.91 1aggA19 ARG 26 HA 0.06 0.03 0.56 -0.75 4.34 4.24 1aggA19 ARG 26 HB2 0.05 -0.00 -0.13 -0.04 1.90 1.77 1aggA19 ARG 26 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 1aggA19 ARG 26 HG2 -0.03 0.16 -0.11 -0.04 1.67 1.64 1aggA19 ARG 26 HG3 -0.10 -0.04 0.06 -0.04 1.67 1.55 1aggA19 ARG 26 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.14 1aggA19 ARG 26 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1aggA19 CYS 27 H -0.08 0.12 0.07 -0.55 8.50 8.07 1aggA19 CYS 27 HA 0.05 -0.18 0.26 -0.75 4.58 3.96 1aggA19 CYS 27 HB2 -0.07 0.17 0.04 -0.04 2.97 3.07 1aggA19 CYS 27 HB3 0.01 -0.19 0.08 -0.04 2.97 2.83 1aggA19 SER 28 H 0.02 -0.02 -0.01 -0.55 8.46 7.91 1aggA19 SER 28 HA 0.02 0.16 0.41 -0.75 4.49 4.33 1aggA19 SER 28 HB2 0.01 -0.25 0.07 -0.04 3.95 3.74 1aggA19 SER 28 HB3 0.01 -0.08 0.13 -0.04 3.93 3.94 1aggA19 MET 29 H -0.00 0.11 0.14 -0.55 8.47 8.16 1aggA19 MET 29 HA -0.02 0.16 0.43 -0.75 4.52 4.34 1aggA19 MET 29 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.17 1aggA19 MET 29 HB3 -0.01 0.06 0.01 -0.04 2.03 2.05 1aggA19 MET 29 HG2 -0.01 0.06 0.04 -0.04 2.63 2.68 1aggA19 MET 29 HG3 -0.01 -0.02 0.08 -0.04 2.56 2.57 1aggA19 MET 29 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 1aggA19 ILE 30 H -0.01 -0.07 -0.12 -0.55 8.25 7.51 1aggA19 ILE 30 HA -0.01 0.17 0.59 -0.75 4.18 4.17 1aggA19 ILE 30 HB -0.00 0.08 -0.07 -0.04 1.89 1.85 1aggA19 ILE 30 HG12 0.00 -0.07 0.05 -0.04 1.49 1.43 1aggA19 ILE 30 HG13 0.00 -0.14 -0.07 -0.04 1.21 0.95 1aggA19 ILE 30 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 1aggA19 ILE 30 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 1aggA19 GLY 31 H -0.01 -0.19 -0.34 -0.55 8.43 7.34 1aggA19 GLY 31 HA2 -0.02 -0.08 0.20 -0.51 4.01 3.60 1aggA19 GLY 31 HA3 -0.04 0.18 0.45 -0.51 4.01 4.09 1aggA19 THR 32 H 0.01 -0.08 0.07 -0.55 8.28 7.73 1aggA19 THR 32 HA 0.03 0.12 0.71 -0.75 4.39 4.50 1aggA19 THR 32 HB 0.01 -0.05 -0.08 -0.04 4.32 4.16 1aggA19 THR 32 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1aggA19 ASN 33 HA 0.03 0.31 0.74 -0.75 4.76 5.09 1aggA19 ASN 33 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 1aggA19 ASN 33 HB3 0.02 -0.08 0.19 -0.04 2.79 2.88 1aggA19 ASN 33 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1aggA19 ASN 33 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1aggA19 CYS 34 H 0.05 0.16 -0.30 -0.55 8.50 7.86 1aggA19 CYS 34 HA 0.05 -0.36 0.25 -0.75 4.58 3.76 1aggA19 CYS 34 HB2 0.09 0.19 -0.43 -0.04 2.97 2.77 1aggA19 CYS 34 HB3 0.11 0.00 -0.28 -0.04 2.97 2.76 1aggA19 GLU 35 H 0.06 0.24 0.06 -0.55 8.60 8.42 1aggA19 GLU 35 HA 0.05 0.27 0.73 -0.75 4.29 4.58 1aggA19 GLU 35 HB2 0.13 0.08 -0.05 -0.04 2.09 2.21 1aggA19 GLU 35 HB3 0.09 -0.01 -0.19 -0.04 1.99 1.84 1aggA19 GLU 35 HG2 0.09 0.02 -0.09 -0.04 2.34 2.32 1aggA19 GLU 35 HG3 0.06 0.22 -0.33 -0.04 2.34 2.25 1aggA19 CYS 36 H -0.00 0.14 0.13 -0.55 8.50 8.22 1aggA19 CYS 36 HA -0.04 0.09 0.64 -0.75 4.58 4.52 1aggA19 CYS 36 HB2 -0.06 -0.20 0.32 -0.04 2.97 2.98 1aggA19 CYS 36 HB3 -0.11 -0.05 0.15 -0.04 2.97 2.92 1aggA19 THR 37 H -0.11 0.54 0.29 -0.55 8.28 8.45 1aggA19 THR 37 HA -0.48 0.14 0.70 -0.75 4.39 4.00 1aggA19 THR 37 HB -0.04 0.08 -0.31 -0.04 4.32 4.01 1aggA19 THR 37 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1aggA19 PRO 38 HA -0.05 0.04 0.59 -0.51 4.44 4.51 1aggA19 PRO 38 HB2 -0.01 0.06 0.14 -0.04 2.28 2.43 1aggA19 PRO 38 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 1aggA19 PRO 38 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 1aggA19 PRO 38 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1aggA19 PRO 38 HD2 -0.19 0.15 0.13 -0.04 3.68 3.72 1aggA19 PRO 38 HD3 -0.38 0.01 0.07 -0.04 3.65 3.30 1aggA19 ARG 39 H -0.02 0.27 0.17 -0.55 8.46 8.32 1aggA19 ARG 39 HA 0.01 -0.04 0.37 -0.75 4.34 3.92 1aggA19 ARG 39 HB2 0.00 -0.04 -0.05 -0.04 1.90 1.77 1aggA19 ARG 39 HB3 0.01 0.14 0.23 -0.04 1.80 2.14 1aggA19 ARG 39 HG2 0.01 0.09 -0.22 -0.04 1.67 1.51 1aggA19 ARG 39 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1aggA19 ARG 39 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1aggA19 ARG 39 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1aggA19 LEU 40 H 0.02 0.07 0.02 -0.55 8.37 7.94 1aggA19 LEU 40 HA 0.02 0.07 0.44 -0.75 4.35 4.13 1aggA19 LEU 40 HB2 0.03 0.05 -0.04 -0.04 1.64 1.64 1aggA19 LEU 40 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 1aggA19 LEU 40 HG 0.04 0.03 -0.17 -0.04 1.64 1.50 1aggA19 LEU 40 HD13 0.11 0.02 -0.03 -0.04 0.93 0.98 1aggA19 LEU 40 HD23 0.06 -0.02 0.06 -0.04 0.89 0.94 1aggA19 ILE 41 H 0.03 0.13 0.11 -0.55 8.25 7.96 1aggA19 ILE 41 HA 0.02 0.06 0.38 -0.75 4.18 3.88 1aggA19 ILE 41 HB 0.02 0.03 -0.08 -0.04 1.89 1.82 1aggA19 ILE 41 HG12 0.03 0.00 0.09 -0.04 1.49 1.57 1aggA19 ILE 41 HG13 0.02 -0.03 0.02 -0.04 1.21 1.18 1aggA19 ILE 41 HG23 0.03 0.04 -0.02 -0.04 0.93 0.93 1aggA19 ILE 41 HD13 0.03 0.00 -0.03 -0.04 0.88 0.83 1aggA19 MET 42 H 0.02 0.14 0.13 -0.55 8.47 8.22 1aggA19 MET 42 HA 0.01 0.09 0.59 -0.75 4.52 4.46 1aggA19 MET 42 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 1aggA19 MET 42 HB3 0.02 0.04 0.05 -0.04 2.03 2.10 1aggA19 MET 42 HG2 0.01 -0.01 0.08 -0.04 2.63 2.66 1aggA19 MET 42 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 1aggA19 MET 42 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 1aggA19 GLU 43 H 0.01 0.24 0.16 -0.55 8.60 8.46 1aggA19 GLU 43 HA 0.03 0.10 0.71 -0.75 4.29 4.37 1aggA19 GLU 43 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 1aggA19 GLU 43 HB3 0.03 0.00 -0.05 -0.04 1.99 1.93 1aggA19 GLU 43 HG2 0.02 0.09 -0.37 -0.04 2.34 2.04 1aggA19 GLU 43 HG3 0.02 0.01 -0.09 -0.04 2.34 2.23 1aggA19 GLY 44 H 0.05 0.14 -0.13 -0.55 8.43 7.94 1aggA19 GLY 44 HA2 0.05 0.10 0.41 -0.51 4.01 4.07 1aggA19 GLY 44 HA3 0.02 0.06 0.34 -0.51 4.01 3.93 1aggA19 LEU 45 H -0.02 0.21 0.00 -0.55 8.37 8.01 1aggA19 LEU 45 HA -0.29 0.12 0.79 -0.75 4.35 4.21 1aggA19 LEU 45 HB2 -0.14 0.03 0.09 -0.04 1.64 1.57 1aggA19 LEU 45 HB3 -0.13 0.02 0.20 -0.04 1.64 1.70 1aggA19 LEU 45 HG -0.33 -0.02 -0.01 -0.04 1.64 1.24 1aggA19 LEU 45 HD13 -0.87 -0.01 0.04 -0.04 0.93 0.05 1aggA19 LEU 45 HD23 -0.14 0.02 0.03 -0.04 0.89 0.76 1aggA19 SER 46 H 0.09 0.32 -0.17 -0.55 8.46 8.15 1aggA19 SER 46 HA -0.04 0.17 0.60 -0.75 4.49 4.47 1aggA19 SER 46 HB2 0.03 0.03 -0.08 -0.04 3.95 3.88 1aggA19 SER 46 HB3 0.09 -0.00 0.11 -0.04 3.93 4.08 1aggA19 PHE 47 H -0.20 0.09 -0.14 -0.55 8.34 7.53 1aggA19 PHE 47 HA 0.00 0.13 0.49 -0.75 4.62 4.49 1aggA19 PHE 47 HB2 -0.00 0.02 0.01 -0.04 3.15 3.14 1aggA19 PHE 47 HB3 -0.00 0.17 0.00 -0.04 3.06 3.19 1aggA19 PHE 47 HD2 -0.00 0.01 -0.18 -0.04 7.28 7.07 1aggA19 PHE 47 HE2 -0.00 0.11 0.05 -0.04 7.38 7.50 1aggA19 PHE 47 HZ -0.00 0.03 0.01 -0.04 7.32 7.31 1aggA19 ALA 48 H -0.65 0.07 0.01 -0.55 8.40 7.29 1aggA19 ALA 48 HA -0.01 0.25 0.61 -0.75 4.34 4.44 1aggA19 ALA 48 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37