============================================================================= 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 -3.636 -2.413 11.834 -99.200 -91.000 TRP 14 1.040 -6.584 7.710 4.207 -99.200 -91.000 TRP6 14 1.020 -8.859 7.227 3.820 -99.200 -91.000 PHE 47 1.000 -5.202 -6.420 0.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA22 GLU 1 HA 0.00 0.01 0.17 -0.75 4.29 3.72 1aggA22 GLU 1 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 1aggA22 GLU 1 HB3 0.00 -0.12 0.09 -0.04 1.99 1.92 1aggA22 GLU 1 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.25 1aggA22 GLU 1 HG3 0.00 -0.05 -0.27 -0.04 2.34 1.99 1aggA22 ASP 2 H 0.00 0.06 0.03 -0.55 8.40 7.95 1aggA22 ASP 2 HA 0.01 -0.07 0.34 -0.75 4.63 4.15 1aggA22 ASP 2 HB2 0.01 0.20 0.16 -0.04 2.71 3.03 1aggA22 ASP 2 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1aggA22 ASN 3 H 0.01 0.05 0.06 -0.55 8.53 8.10 1aggA22 ASN 3 HA 0.00 0.23 0.70 -0.75 4.76 4.95 1aggA22 ASN 3 HB2 0.00 0.03 -0.04 -0.04 2.88 2.83 1aggA22 ASN 3 HB3 0.00 -0.09 0.18 -0.04 2.79 2.84 1aggA22 ASN 3 HD21 0.00 0.03 -0.04 -0.04 7.03 6.99 1aggA22 ASN 3 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1aggA22 CYS 4 H 0.00 0.03 0.18 -0.55 8.50 8.18 1aggA22 CYS 4 HA 0.01 0.27 0.67 -0.75 4.58 4.77 1aggA22 CYS 4 HB2 0.00 -0.12 0.14 -0.04 2.97 2.94 1aggA22 CYS 4 HB3 0.00 0.15 0.02 -0.04 2.97 3.10 1aggA22 ILE 5 H 0.00 0.32 0.13 -0.55 8.25 8.16 1aggA22 ILE 5 HA 0.01 0.17 0.86 -0.75 4.18 4.46 1aggA22 ILE 5 HB 0.00 -0.06 -0.08 -0.04 1.89 1.72 1aggA22 ILE 5 HG12 0.01 0.12 -0.13 -0.04 1.49 1.46 1aggA22 ILE 5 HG13 0.01 0.02 -0.33 -0.04 1.21 0.87 1aggA22 ILE 5 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 1aggA22 ILE 5 HD13 0.02 -0.04 -0.40 -0.04 0.88 0.42 1aggA22 ALA 6 H 0.00 0.29 0.02 -0.55 8.40 8.17 1aggA22 ALA 6 HA 0.00 0.04 0.50 -0.75 4.34 4.12 1aggA22 ALA 6 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1aggA22 GLU 7 H 0.00 -0.04 -0.89 -0.55 8.60 7.12 1aggA22 GLU 7 HA 0.01 0.13 0.73 -0.75 4.29 4.41 1aggA22 GLU 7 HB2 0.01 -0.12 -0.07 -0.04 2.09 1.87 1aggA22 GLU 7 HB3 0.02 0.17 -0.30 -0.04 1.99 1.84 1aggA22 GLU 7 HG2 0.02 0.10 -0.14 -0.04 2.34 2.28 1aggA22 GLU 7 HG3 0.01 -0.11 -0.34 -0.04 2.34 1.86 1aggA22 ASP 8 H 0.00 0.21 0.07 -0.55 8.40 8.13 1aggA22 ASP 8 HA -0.17 0.02 0.47 -0.75 4.63 4.20 1aggA22 ASP 8 HB2 -0.15 0.08 -0.06 -0.04 2.71 2.54 1aggA22 ASP 8 HB3 -0.09 0.02 -0.01 -0.04 2.70 2.58 1aggA22 TYR 9 H -0.43 0.14 -0.13 -0.55 8.29 7.32 1aggA22 TYR 9 HA 0.02 0.14 0.39 -0.75 4.56 4.35 1aggA22 TYR 9 HB2 0.01 0.11 0.19 -0.04 3.06 3.34 1aggA22 TYR 9 HB3 0.01 -0.02 0.21 -0.04 2.98 3.14 1aggA22 TYR 9 HD2 0.02 0.02 -0.10 -0.04 7.15 7.05 1aggA22 TYR 9 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1aggA22 GLY 10 H -0.01 0.11 -0.24 -0.55 8.43 7.74 1aggA22 GLY 10 HA2 0.03 0.10 0.39 -0.51 4.01 4.02 1aggA22 GLY 10 HA3 0.01 -0.00 0.22 -0.51 4.01 3.73 1aggA22 LYS 11 H 0.01 0.08 0.10 -0.55 8.42 8.06 1aggA22 LYS 11 HA 0.01 0.32 0.92 -0.75 4.32 4.81 1aggA22 LYS 11 HB2 -0.00 0.06 -0.02 -0.04 1.87 1.87 1aggA22 LYS 11 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1aggA22 LYS 11 HG2 0.01 -0.05 0.10 -0.04 1.46 1.47 1aggA22 LYS 11 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1aggA22 LYS 11 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1aggA22 LYS 11 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1aggA22 LYS 11 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1aggA22 LYS 11 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1aggA22 CYS 12 H -0.00 0.68 0.11 -0.55 8.50 8.74 1aggA22 CYS 12 HA 0.03 0.13 0.57 -0.75 4.58 4.56 1aggA22 CYS 12 HB2 0.07 0.24 0.00 -0.04 2.97 3.25 1aggA22 CYS 12 HB3 0.04 -0.08 -0.54 -0.04 2.97 2.34 1aggA22 THR 13 H 0.07 0.47 0.10 -0.55 8.28 8.37 1aggA22 THR 13 HA -0.01 0.04 0.34 -0.75 4.39 4.01 1aggA22 THR 13 HB 0.06 0.23 -0.46 -0.04 4.32 4.11 1aggA22 THR 13 HG23 -0.00 0.03 0.05 -0.04 1.22 1.25 1aggA22 TRP 14 H 0.12 0.19 -0.05 -0.55 7.97 7.68 1aggA22 TRP 14 HA 0.00 0.08 0.68 -0.75 4.62 4.62 1aggA22 TRP 14 HB2 0.01 0.00 0.17 -0.04 3.23 3.37 1aggA22 TRP 14 HB3 0.00 0.05 0.07 -0.04 3.23 3.31 1aggA22 TRP 14 HD1 0.00 -0.00 -0.33 -0.04 7.22 6.85 1aggA22 TRP 14 HE1 0.01 0.16 -0.52 -0.04 10.20 9.80 1aggA22 TRP 14 HE3 0.01 -0.01 0.03 -0.04 7.59 7.58 1aggA22 TRP 14 HZ2 0.02 0.01 0.12 -0.04 7.44 7.55 1aggA22 TRP 14 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 1aggA22 TRP 14 HH2 0.02 0.03 0.03 -0.04 7.19 7.23 1aggA22 GLY 15 H 0.15 0.20 -0.01 -0.55 8.43 8.22 1aggA22 GLY 15 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 1aggA22 GLY 15 HA3 0.08 0.13 0.65 -0.51 4.01 4.36 1aggA22 GLY 16 H 0.07 0.10 0.04 -0.55 8.43 8.09 1aggA22 GLY 16 HA2 0.04 0.13 0.54 -0.51 4.01 4.21 1aggA22 GLY 16 HA3 0.07 0.03 0.13 -0.51 4.01 3.72 1aggA22 THR 17 H 0.04 0.08 0.11 -0.55 8.28 7.95 1aggA22 THR 17 HA 0.02 0.19 0.80 -0.75 4.39 4.65 1aggA22 THR 17 HB 0.02 -0.00 -0.08 -0.04 4.32 4.22 1aggA22 THR 17 HG23 0.01 0.08 -0.11 -0.04 1.22 1.16 1aggA22 LYS 18 H 0.02 0.22 0.17 -0.55 8.42 8.28 1aggA22 LYS 18 HA 0.04 0.14 0.62 -0.75 4.32 4.36 1aggA22 LYS 18 HB2 0.01 0.08 -0.01 -0.04 1.87 1.91 1aggA22 LYS 18 HB3 0.02 0.06 0.13 -0.04 1.79 1.96 1aggA22 LYS 18 HG2 0.02 0.01 -0.12 -0.04 1.46 1.34 1aggA22 LYS 18 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1aggA22 LYS 18 HD2 0.05 -0.11 0.06 -0.04 1.69 1.65 1aggA22 LYS 18 HD3 0.09 0.14 -0.16 -0.04 1.68 1.71 1aggA22 LYS 18 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.91 1aggA22 LYS 18 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1aggA22 CYS 19 H 0.01 0.37 0.18 -0.55 8.50 8.51 1aggA22 CYS 19 HA 0.00 0.09 0.58 -0.75 4.58 4.49 1aggA22 CYS 19 HB2 -0.01 0.28 0.19 -0.04 2.97 3.38 1aggA22 CYS 19 HB3 -0.01 -0.10 0.02 -0.04 2.97 2.83 1aggA22 CYS 20 H -0.00 0.68 0.20 -0.55 8.50 8.83 1aggA22 CYS 20 HA 0.00 0.04 0.22 -0.75 4.58 4.09 1aggA22 CYS 20 HB2 0.00 -0.05 -0.33 -0.04 2.97 2.55 1aggA22 CYS 20 HB3 -0.00 0.04 0.01 -0.04 2.97 2.98 1aggA22 ARG 21 H -0.00 0.12 -0.20 -0.55 8.46 7.82 1aggA22 ARG 21 HA -0.00 0.19 0.61 -0.75 4.34 4.38 1aggA22 ARG 21 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.84 1aggA22 ARG 21 HB3 -0.00 0.02 0.03 -0.04 1.80 1.81 1aggA22 ARG 21 HG2 -0.00 0.05 0.11 -0.04 1.67 1.79 1aggA22 ARG 21 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 1aggA22 ARG 21 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1aggA22 ARG 21 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 1aggA22 GLY 22 H -0.01 0.22 -0.73 -0.55 8.43 7.36 1aggA22 GLY 22 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 1aggA22 GLY 22 HA3 -0.02 0.05 0.41 -0.51 4.01 3.95 1aggA22 ARG 23 H -0.01 0.25 -0.07 -0.55 8.46 8.07 1aggA22 ARG 23 HA -0.02 0.24 0.76 -0.75 4.34 4.57 1aggA22 ARG 23 HB2 -0.01 -0.22 -0.05 -0.04 1.90 1.58 1aggA22 ARG 23 HB3 -0.02 0.12 0.01 -0.04 1.80 1.87 1aggA22 ARG 23 HG2 -0.01 0.05 -0.52 -0.04 1.67 1.14 1aggA22 ARG 23 HG3 -0.01 -0.10 -0.18 -0.04 1.67 1.34 1aggA22 ARG 23 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.03 1aggA22 ARG 23 HD3 -0.01 -0.13 0.04 -0.04 3.22 3.08 1aggA22 PRO 24 HA -0.00 -0.03 0.42 -0.51 4.44 4.32 1aggA22 PRO 24 HB2 -0.01 0.07 0.01 -0.04 2.28 2.32 1aggA22 PRO 24 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 1aggA22 PRO 24 HG2 -0.07 0.28 0.10 -0.04 2.03 2.30 1aggA22 PRO 24 HG3 -0.05 -0.03 0.04 -0.04 2.03 1.95 1aggA22 PRO 24 HD2 -0.03 0.11 0.25 -0.04 3.68 3.96 1aggA22 PRO 24 HD3 -0.04 0.21 0.15 -0.04 3.65 3.92 1aggA22 CYS 25 H 0.06 0.11 0.22 -0.55 8.50 8.35 1aggA22 CYS 25 HA 0.09 0.07 0.92 -0.75 4.58 4.91 1aggA22 CYS 25 HB2 0.10 -0.03 -0.02 -0.04 2.97 2.98 1aggA22 CYS 25 HB3 0.16 -0.05 0.10 -0.04 2.97 3.14 1aggA22 ARG 26 H 0.18 0.69 0.15 -0.55 8.46 8.93 1aggA22 ARG 26 HA 0.67 0.06 0.72 -0.75 4.34 5.04 1aggA22 ARG 26 HB2 0.22 0.06 -0.21 -0.04 1.90 1.93 1aggA22 ARG 26 HB3 0.16 0.00 -0.06 -0.04 1.80 1.87 1aggA22 ARG 26 HG2 0.18 0.13 -0.13 -0.04 1.67 1.82 1aggA22 ARG 26 HG3 0.29 0.01 0.06 -0.04 1.67 1.99 1aggA22 ARG 26 HD2 0.17 -0.02 -0.05 -0.04 3.22 3.28 1aggA22 ARG 26 HD3 0.17 0.01 -0.13 -0.04 3.22 3.22 1aggA22 CYS 27 H -0.08 0.12 0.09 -0.55 8.50 8.09 1aggA22 CYS 27 HA -0.26 -0.29 0.25 -0.75 4.58 3.53 1aggA22 CYS 27 HB2 -0.58 0.08 0.04 -0.04 2.97 2.48 1aggA22 CYS 27 HB3 -0.45 0.03 -0.07 -0.04 2.97 2.44 1aggA22 SER 28 H -0.15 0.09 -0.10 -0.55 8.46 7.75 1aggA22 SER 28 HA -0.02 0.13 0.40 -0.75 4.49 4.25 1aggA22 SER 28 HB2 -0.06 0.38 0.15 -0.04 3.95 4.38 1aggA22 SER 28 HB3 -0.07 0.00 0.08 -0.04 3.93 3.90 1aggA22 MET 29 H -0.03 0.12 0.13 -0.55 8.47 8.14 1aggA22 MET 29 HA -0.02 0.15 0.32 -0.75 4.52 4.22 1aggA22 MET 29 HB2 -0.02 -0.05 0.13 -0.04 2.15 2.16 1aggA22 MET 29 HB3 -0.02 0.04 0.00 -0.04 2.03 2.02 1aggA22 MET 29 HG2 -0.02 -0.01 0.06 -0.04 2.63 2.62 1aggA22 MET 29 HG3 -0.02 0.01 0.03 -0.04 2.56 2.54 1aggA22 MET 29 HE3 -0.00 0.01 -0.10 -0.04 2.10 1.97 1aggA22 ILE 30 H -0.04 0.01 -0.08 -0.55 8.25 7.58 1aggA22 ILE 30 HA -0.03 0.15 0.58 -0.75 4.18 4.14 1aggA22 ILE 30 HB -0.03 0.02 0.07 -0.04 1.89 1.91 1aggA22 ILE 30 HG12 -0.03 -0.00 -0.01 -0.04 1.49 1.41 1aggA22 ILE 30 HG13 -0.03 -0.03 -0.09 -0.04 1.21 1.02 1aggA22 ILE 30 HG23 -0.05 -0.06 -0.02 -0.04 0.93 0.75 1aggA22 ILE 30 HD13 -0.02 0.02 0.05 -0.04 0.88 0.89 1aggA22 GLY 31 H -0.09 0.04 -0.32 -0.55 8.43 7.52 1aggA22 GLY 31 HA2 -0.17 0.08 0.24 -0.51 4.01 3.66 1aggA22 GLY 31 HA3 -0.10 0.17 0.59 -0.51 4.01 4.16 1aggA22 THR 32 H -0.09 0.07 -0.16 -0.55 8.28 7.55 1aggA22 THR 32 HA -0.14 0.13 0.64 -0.75 4.39 4.27 1aggA22 THR 32 HB -0.06 -0.02 0.13 -0.04 4.32 4.33 1aggA22 THR 32 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.16 1aggA22 ASN 33 H -0.09 0.14 0.15 -0.55 8.53 8.18 1aggA22 ASN 33 HA -0.06 0.09 0.37 -0.75 4.76 4.41 1aggA22 ASN 33 HB2 -0.04 0.06 0.15 -0.04 2.88 3.01 1aggA22 ASN 33 HB3 -0.04 -0.04 -0.02 -0.04 2.79 2.65 1aggA22 ASN 33 HD21 -0.03 0.07 0.11 -0.04 7.03 7.14 1aggA22 ASN 33 HD22 -0.03 -0.07 0.07 -0.04 7.74 7.67 1aggA22 CYS 34 H -0.15 -0.04 -0.03 -0.55 8.50 7.74 1aggA22 CYS 34 HA -0.22 -0.22 0.15 -0.75 4.58 3.54 1aggA22 CYS 34 HB2 -0.17 0.08 -0.33 -0.04 2.97 2.51 1aggA22 CYS 34 HB3 -0.35 0.04 -0.22 -0.04 2.97 2.39 1aggA22 GLU 35 H -0.06 0.20 0.02 -0.55 8.60 8.21 1aggA22 GLU 35 HA 0.01 0.18 0.78 -0.75 4.29 4.51 1aggA22 GLU 35 HB2 0.11 0.12 0.03 -0.04 2.09 2.32 1aggA22 GLU 35 HB3 0.09 -0.04 0.11 -0.04 1.99 2.11 1aggA22 GLU 35 HG2 0.03 0.10 -0.09 -0.04 2.34 2.33 1aggA22 GLU 35 HG3 0.01 -0.10 -0.16 -0.04 2.34 2.05 1aggA22 CYS 36 H -0.00 0.23 0.10 -0.55 8.50 8.28 1aggA22 CYS 36 HA -0.01 0.12 0.71 -0.75 4.58 4.65 1aggA22 CYS 36 HB2 -0.05 -0.31 0.20 -0.04 2.97 2.77 1aggA22 CYS 36 HB3 -0.10 0.02 0.20 -0.04 2.97 3.04 1aggA22 THR 37 H -0.08 0.49 0.28 -0.55 8.28 8.42 1aggA22 THR 37 HA -0.63 0.06 0.60 -0.75 4.39 3.67 1aggA22 THR 37 HB -0.05 0.03 -0.07 -0.04 4.32 4.19 1aggA22 THR 37 HG23 0.07 -0.03 -0.19 -0.04 1.22 1.03 1aggA22 PRO 38 HA -0.02 0.06 0.44 -0.51 4.44 4.41 1aggA22 PRO 38 HB2 0.03 0.02 0.07 -0.04 2.28 2.35 1aggA22 PRO 38 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1aggA22 PRO 38 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 1aggA22 PRO 38 HG3 0.04 -0.01 0.05 -0.04 2.03 2.07 1aggA22 PRO 38 HD2 -0.13 0.18 0.14 -0.04 3.68 3.83 1aggA22 PRO 38 HD3 -0.48 -0.03 0.10 -0.04 3.65 3.19 1aggA22 ARG 39 H 0.03 0.26 0.13 -0.55 8.46 8.32 1aggA22 ARG 39 HA 0.31 -0.02 0.27 -0.75 4.34 4.15 1aggA22 ARG 39 HB2 -0.04 -0.02 0.02 -0.04 1.90 1.81 1aggA22 ARG 39 HB3 -0.19 0.13 -0.30 -0.04 1.80 1.40 1aggA22 ARG 39 HG2 0.27 0.03 -0.33 -0.04 1.67 1.60 1aggA22 ARG 39 HG3 0.05 0.12 -0.13 -0.04 1.67 1.67 1aggA22 ARG 39 HD2 -0.07 0.07 -0.01 -0.04 3.22 3.17 1aggA22 ARG 39 HD3 -0.16 -0.01 -0.18 -0.04 3.22 2.83 1aggA22 LEU 40 H 0.37 0.10 0.09 -0.55 8.37 8.39 1aggA22 LEU 40 HA 0.06 0.12 0.50 -0.75 4.35 4.28 1aggA22 LEU 40 HB2 0.25 -0.08 0.15 -0.04 1.64 1.92 1aggA22 LEU 40 HB3 0.10 0.01 0.02 -0.04 1.64 1.74 1aggA22 LEU 40 HG 0.12 0.07 0.04 -0.04 1.64 1.84 1aggA22 LEU 40 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1aggA22 LEU 40 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1aggA22 ILE 41 H 0.10 0.07 -0.02 -0.55 8.25 7.86 1aggA22 ILE 41 HA -0.11 0.11 0.76 -0.75 4.18 4.19 1aggA22 ILE 41 HB -0.29 0.01 0.12 -0.04 1.89 1.70 1aggA22 ILE 41 HG12 0.14 -0.06 0.01 -0.04 1.49 1.54 1aggA22 ILE 41 HG13 0.07 0.01 0.02 -0.04 1.21 1.28 1aggA22 ILE 41 HG23 -0.13 0.02 -0.02 -0.04 0.93 0.76 1aggA22 ILE 41 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 1aggA22 MET 42 H -0.15 0.20 -0.01 -0.55 8.47 7.96 1aggA22 MET 42 HA -0.19 0.09 0.15 -0.75 4.52 3.81 1aggA22 MET 42 HB2 -0.08 0.10 0.09 -0.04 2.15 2.22 1aggA22 MET 42 HB3 -0.10 -0.08 0.10 -0.04 2.03 1.91 1aggA22 MET 42 HG2 -0.08 -0.07 -0.09 -0.04 2.63 2.35 1aggA22 MET 42 HG3 -0.07 0.06 0.09 -0.04 2.56 2.60 1aggA22 MET 42 HE3 -0.04 -0.03 -0.08 -0.04 2.10 1.91 1aggA22 GLU 43 H -0.18 0.01 -0.13 -0.55 8.60 7.75 1aggA22 GLU 43 HA -0.13 0.06 0.52 -0.75 4.29 3.99 1aggA22 GLU 43 HB2 -0.08 0.03 0.02 -0.04 2.09 2.02 1aggA22 GLU 43 HB3 -0.09 -0.00 0.07 -0.04 1.99 1.93 1aggA22 GLU 43 HG2 -0.11 -0.07 0.03 -0.04 2.34 2.14 1aggA22 GLU 43 HG3 -0.10 0.02 -0.07 -0.04 2.34 2.15 1aggA22 GLY 44 H -0.10 0.22 0.18 -0.55 8.43 8.18 1aggA22 GLY 44 HA2 -0.02 0.03 0.22 -0.51 4.01 3.73 1aggA22 GLY 44 HA3 -0.04 0.06 0.34 -0.51 4.01 3.87 1aggA22 LEU 45 H 0.10 0.10 -0.10 -0.55 8.37 7.92 1aggA22 LEU 45 HA -0.02 0.17 0.58 -0.75 4.35 4.32 1aggA22 LEU 45 HB2 -0.01 0.09 -0.12 -0.04 1.64 1.56 1aggA22 LEU 45 HB3 0.04 -0.09 0.08 -0.04 1.64 1.62 1aggA22 LEU 45 HG 0.04 0.02 -0.10 -0.04 1.64 1.55 1aggA22 LEU 45 HD13 -0.06 0.01 0.05 -0.04 0.93 0.88 1aggA22 LEU 45 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1aggA22 SER 46 H 0.09 0.13 0.06 -0.55 8.46 8.19 1aggA22 SER 46 HA 0.13 0.20 0.76 -0.75 4.49 4.83 1aggA22 SER 46 HB2 0.07 -0.03 0.19 -0.04 3.95 4.14 1aggA22 SER 46 HB3 0.07 0.03 0.07 -0.04 3.93 4.06 1aggA22 PHE 47 H 0.20 0.38 -0.14 -0.55 8.34 8.22 1aggA22 PHE 47 HA 0.03 0.08 0.73 -0.75 4.62 4.71 1aggA22 PHE 47 HB2 0.02 -0.16 -0.28 -0.04 3.15 2.69 1aggA22 PHE 47 HB3 0.02 0.10 -0.12 -0.04 3.06 3.02 1aggA22 PHE 47 HD2 0.01 -0.00 -0.20 -0.04 7.28 7.05 1aggA22 PHE 47 HE2 0.01 -0.16 0.03 -0.04 7.38 7.22 1aggA22 PHE 47 HZ 0.01 -0.09 0.07 -0.04 7.32 7.27 1aggA22 ALA 48 H -0.27 0.13 -0.02 -0.55 8.40 7.70 1aggA22 ALA 48 HA 0.13 0.17 0.31 -0.75 4.34 4.19 1aggA22 ALA 48 HB3 0.01 0.02 0.02 -0.04 1.41 1.41