============================================================================= 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 -4.227 -1.949 12.512 -99.200 -91.000 TRP 14 1.040 -6.590 7.643 4.218 -99.200 -91.000 TRP6 14 1.020 -8.856 7.210 3.733 -99.200 -91.000 PHE 47 1.000 3.696 -10.236 19.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA9 GLU 1 HA 0.00 -0.08 0.18 -0.75 4.29 3.63 1aggA9 GLU 1 HB2 0.00 0.02 -0.07 -0.04 2.09 2.00 1aggA9 GLU 1 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 1aggA9 GLU 1 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1aggA9 GLU 1 HG3 0.00 -0.15 -0.07 -0.04 2.34 2.08 1aggA9 ASP 2 H 0.00 0.14 -0.02 -0.55 8.40 7.97 1aggA9 ASP 2 HA 0.00 0.13 0.71 -0.75 4.63 4.73 1aggA9 ASP 2 HB2 0.00 -0.01 0.14 -0.04 2.71 2.81 1aggA9 ASP 2 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1aggA9 ASN 3 H 0.01 0.27 -0.47 -0.55 8.53 7.78 1aggA9 ASN 3 HA 0.01 0.03 0.25 -0.75 4.76 4.29 1aggA9 ASN 3 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1aggA9 ASN 3 HB3 0.01 0.14 0.31 -0.04 2.79 3.20 1aggA9 ASN 3 HD21 0.01 0.17 -0.29 -0.04 7.03 6.88 1aggA9 ASN 3 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 1aggA9 CYS 4 H 0.01 0.14 0.10 -0.55 8.50 8.21 1aggA9 CYS 4 HA 0.01 0.21 0.66 -0.75 4.58 4.71 1aggA9 CYS 4 HB2 0.01 -0.15 0.10 -0.04 2.97 2.89 1aggA9 CYS 4 HB3 0.01 0.19 -0.14 -0.04 2.97 2.99 1aggA9 ILE 5 H 0.01 0.31 0.14 -0.55 8.25 8.17 1aggA9 ILE 5 HA 0.02 0.18 0.82 -0.75 4.18 4.44 1aggA9 ILE 5 HB 0.02 -0.07 -0.15 -0.04 1.89 1.65 1aggA9 ILE 5 HG12 0.02 0.10 -0.20 -0.04 1.49 1.37 1aggA9 ILE 5 HG13 0.03 -0.02 -0.33 -0.04 1.21 0.84 1aggA9 ILE 5 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1aggA9 ILE 5 HD13 0.04 -0.01 -0.43 -0.04 0.88 0.44 1aggA9 ALA 6 H 0.01 0.29 0.01 -0.55 8.40 8.17 1aggA9 ALA 6 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1aggA9 ALA 6 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1aggA9 GLU 7 H 0.01 -0.02 -0.85 -0.55 8.60 7.20 1aggA9 GLU 7 HA 0.01 0.18 0.79 -0.75 4.29 4.52 1aggA9 GLU 7 HB2 0.03 -0.12 -0.12 -0.04 2.09 1.84 1aggA9 GLU 7 HB3 0.04 0.17 -0.25 -0.04 1.99 1.91 1aggA9 GLU 7 HG2 0.02 -0.06 -0.40 -0.04 2.34 1.85 1aggA9 GLU 7 HG3 0.03 -0.03 -0.13 -0.04 2.34 2.17 1aggA9 ASP 8 H 0.01 0.27 0.11 -0.55 8.40 8.24 1aggA9 ASP 8 HA -0.11 -0.02 0.40 -0.75 4.63 4.15 1aggA9 ASP 8 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.60 1aggA9 ASP 8 HB3 -0.21 0.21 -0.51 -0.04 2.70 2.15 1aggA9 TYR 9 H -0.23 0.24 -0.22 -0.55 8.29 7.53 1aggA9 TYR 9 HA 0.02 0.04 0.30 -0.75 4.56 4.17 1aggA9 TYR 9 HB2 0.02 0.12 0.09 -0.04 3.06 3.24 1aggA9 TYR 9 HB3 0.01 -0.07 0.18 -0.04 2.98 3.07 1aggA9 TYR 9 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 1aggA9 TYR 9 HE2 0.02 -0.11 -0.00 -0.04 6.85 6.72 1aggA9 GLY 10 H 0.06 0.24 -0.50 -0.55 8.43 7.68 1aggA9 GLY 10 HA2 0.06 0.08 0.52 -0.51 4.01 4.16 1aggA9 GLY 10 HA3 0.04 -0.02 0.17 -0.51 4.01 3.70 1aggA9 LYS 11 H 0.04 0.07 0.11 -0.55 8.42 8.08 1aggA9 LYS 11 HA 0.03 0.20 0.31 -0.75 4.32 4.11 1aggA9 LYS 11 HB2 0.02 -0.00 0.12 -0.04 1.87 1.96 1aggA9 LYS 11 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 1aggA9 LYS 11 HG2 0.00 0.05 -0.10 -0.04 1.46 1.37 1aggA9 LYS 11 HG3 -0.00 0.16 0.03 -0.04 1.46 1.61 1aggA9 LYS 11 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1aggA9 LYS 11 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1aggA9 LYS 11 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1aggA9 LYS 11 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.90 1aggA9 CYS 12 H 0.02 0.53 0.17 -0.55 8.50 8.67 1aggA9 CYS 12 HA 0.04 0.13 0.63 -0.75 4.58 4.63 1aggA9 CYS 12 HB2 0.09 0.18 0.02 -0.04 2.97 3.22 1aggA9 CYS 12 HB3 0.06 0.06 -0.41 -0.04 2.97 2.65 1aggA9 THR 13 H 0.09 0.50 0.13 -0.55 8.28 8.45 1aggA9 THR 13 HA -0.00 0.04 0.44 -0.75 4.39 4.12 1aggA9 THR 13 HB 0.07 0.16 -0.61 -0.04 4.32 3.90 1aggA9 THR 13 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1aggA9 TRP 14 H 0.13 0.19 -0.04 -0.55 7.97 7.70 1aggA9 TRP 14 HA 0.00 0.10 0.69 -0.75 4.62 4.66 1aggA9 TRP 14 HB2 0.01 0.01 0.18 -0.04 3.23 3.38 1aggA9 TRP 14 HB3 0.00 0.04 0.07 -0.04 3.23 3.31 1aggA9 TRP 14 HD1 0.01 0.01 -0.34 -0.04 7.22 6.85 1aggA9 TRP 14 HE1 0.01 0.09 -0.34 -0.04 10.20 9.92 1aggA9 TRP 14 HE3 0.01 -0.00 0.03 -0.04 7.59 7.58 1aggA9 TRP 14 HZ2 0.01 -0.06 0.11 -0.04 7.44 7.46 1aggA9 TRP 14 HZ3 0.01 0.01 0.02 -0.04 7.13 7.12 1aggA9 TRP 14 HH2 0.01 0.03 0.03 -0.04 7.19 7.22 1aggA9 GLY 15 H 0.15 0.21 -0.05 -0.55 8.43 8.19 1aggA9 GLY 15 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 1aggA9 GLY 15 HA3 0.08 0.14 0.67 -0.51 4.01 4.39 1aggA9 GLY 16 H 0.07 0.14 0.02 -0.55 8.43 8.11 1aggA9 GLY 16 HA2 0.04 0.12 0.50 -0.51 4.01 4.16 1aggA9 GLY 16 HA3 0.07 0.01 0.08 -0.51 4.01 3.66 1aggA9 THR 17 H 0.04 0.10 0.10 -0.55 8.28 7.97 1aggA9 THR 17 HA 0.03 0.17 0.81 -0.75 4.39 4.64 1aggA9 THR 17 HB 0.03 0.04 -0.06 -0.04 4.32 4.28 1aggA9 THR 17 HG23 0.02 0.08 -0.07 -0.04 1.22 1.21 1aggA9 LYS 18 H 0.03 0.21 0.16 -0.55 8.42 8.27 1aggA9 LYS 18 HA 0.05 0.15 0.56 -0.75 4.32 4.33 1aggA9 LYS 18 HB2 0.02 0.08 0.03 -0.04 1.87 1.96 1aggA9 LYS 18 HB3 0.03 0.04 0.15 -0.04 1.79 1.97 1aggA9 LYS 18 HG2 0.06 0.07 -0.12 -0.04 1.46 1.43 1aggA9 LYS 18 HG3 0.03 -0.00 -0.16 -0.04 1.46 1.29 1aggA9 LYS 18 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1aggA9 LYS 18 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1aggA9 LYS 18 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1aggA9 LYS 18 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.97 1aggA9 CYS 19 H 0.02 0.32 0.16 -0.55 8.50 8.46 1aggA9 CYS 19 HA 0.01 0.09 0.52 -0.75 4.58 4.45 1aggA9 CYS 19 HB2 0.00 0.16 0.11 -0.04 2.97 3.20 1aggA9 CYS 19 HB3 -0.00 -0.09 0.03 -0.04 2.97 2.87 1aggA9 CYS 20 H 0.01 0.65 0.18 -0.55 8.50 8.79 1aggA9 CYS 20 HA 0.01 0.05 0.22 -0.75 4.58 4.11 1aggA9 CYS 20 HB2 0.01 -0.07 -0.33 -0.04 2.97 2.53 1aggA9 CYS 20 HB3 0.00 0.03 -0.00 -0.04 2.97 2.95 1aggA9 ARG 21 H -0.00 0.11 -0.20 -0.55 8.46 7.81 1aggA9 ARG 21 HA -0.00 0.21 0.60 -0.75 4.34 4.39 1aggA9 ARG 21 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 1aggA9 ARG 21 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 1aggA9 ARG 21 HG2 -0.00 0.03 0.12 -0.04 1.67 1.77 1aggA9 ARG 21 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 1aggA9 ARG 21 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1aggA9 ARG 21 HD3 -0.00 0.00 0.01 -0.04 3.22 3.18 1aggA9 GLY 22 H -0.00 0.22 -0.72 -0.55 8.43 7.39 1aggA9 GLY 22 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 1aggA9 GLY 22 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 1aggA9 ARG 23 H -0.00 0.32 -0.05 -0.55 8.46 8.17 1aggA9 ARG 23 HA -0.01 0.22 0.72 -0.75 4.34 4.51 1aggA9 ARG 23 HB2 -0.01 -0.16 -0.07 -0.04 1.90 1.61 1aggA9 ARG 23 HB3 -0.02 0.04 -0.04 -0.04 1.80 1.73 1aggA9 ARG 23 HG2 -0.01 -0.01 -0.60 -0.04 1.67 1.01 1aggA9 ARG 23 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.38 1aggA9 ARG 23 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1aggA9 ARG 23 HD3 -0.01 0.11 -0.07 -0.04 3.22 3.21 1aggA9 PRO 24 HA -0.00 0.08 0.28 -0.51 4.44 4.29 1aggA9 PRO 24 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 1aggA9 PRO 24 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1aggA9 PRO 24 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 1aggA9 PRO 24 HG3 -0.02 0.07 0.06 -0.04 2.03 2.09 1aggA9 PRO 24 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1aggA9 PRO 24 HD3 -0.02 0.21 0.17 -0.04 3.65 3.97 1aggA9 CYS 25 H 0.04 0.20 0.15 -0.55 8.50 8.35 1aggA9 CYS 25 HA 0.11 0.11 0.87 -0.75 4.58 4.92 1aggA9 CYS 25 HB2 0.12 0.01 -0.04 -0.04 2.97 3.02 1aggA9 CYS 25 HB3 0.16 -0.06 0.06 -0.04 2.97 3.08 1aggA9 ARG 26 H 0.19 0.58 0.10 -0.55 8.46 8.78 1aggA9 ARG 26 HA 0.68 0.06 0.72 -0.75 4.34 5.04 1aggA9 ARG 26 HB2 0.16 0.04 -0.03 -0.04 1.90 2.03 1aggA9 ARG 26 HB3 0.23 0.06 -0.00 -0.04 1.80 2.05 1aggA9 ARG 26 HG2 0.10 -0.09 -0.29 -0.04 1.67 1.35 1aggA9 ARG 26 HG3 0.10 0.00 -0.08 -0.04 1.67 1.66 1aggA9 ARG 26 HD2 0.13 0.16 0.01 -0.04 3.22 3.48 1aggA9 ARG 26 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.12 1aggA9 CYS 27 H 0.16 0.10 0.07 -0.55 8.50 8.28 1aggA9 CYS 27 HA -0.16 -0.28 0.26 -0.75 4.58 3.64 1aggA9 CYS 27 HB2 -0.50 0.09 0.02 -0.04 2.97 2.54 1aggA9 CYS 27 HB3 -0.41 0.05 -0.04 -0.04 2.97 2.53 1aggA9 SER 28 H -0.12 0.11 0.01 -0.55 8.46 7.92 1aggA9 SER 28 HA -0.03 0.10 0.43 -0.75 4.49 4.24 1aggA9 SER 28 HB2 -0.08 0.15 0.01 -0.04 3.95 3.99 1aggA9 SER 28 HB3 -0.05 -0.18 0.13 -0.04 3.93 3.78 1aggA9 MET 29 H -0.04 0.12 0.11 -0.55 8.47 8.12 1aggA9 MET 29 HA -0.02 0.13 0.29 -0.75 4.52 4.16 1aggA9 MET 29 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.14 1aggA9 MET 29 HB3 -0.02 0.04 -0.01 -0.04 2.03 1.99 1aggA9 MET 29 HG2 -0.02 0.04 0.03 -0.04 2.63 2.64 1aggA9 MET 29 HG3 -0.03 -0.01 0.06 -0.04 2.56 2.53 1aggA9 MET 29 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 1aggA9 ILE 30 H -0.05 -0.01 -0.26 -0.55 8.25 7.38 1aggA9 ILE 30 HA -0.04 0.13 0.57 -0.75 4.18 4.08 1aggA9 ILE 30 HB -0.05 0.00 0.10 -0.04 1.89 1.89 1aggA9 ILE 30 HG12 -0.03 0.04 0.01 -0.04 1.49 1.47 1aggA9 ILE 30 HG13 -0.03 -0.06 0.00 -0.04 1.21 1.07 1aggA9 ILE 30 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1aggA9 ILE 30 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1aggA9 GLY 31 H -0.10 0.08 -0.20 -0.55 8.43 7.67 1aggA9 GLY 31 HA2 -0.20 0.10 0.25 -0.51 4.01 3.65 1aggA9 GLY 31 HA3 -0.12 0.13 0.45 -0.51 4.01 3.96 1aggA9 THR 32 H -0.10 0.10 -0.02 -0.55 8.28 7.71 1aggA9 THR 32 HA -0.15 0.10 0.66 -0.75 4.39 4.25 1aggA9 THR 32 HB -0.06 0.01 0.09 -0.04 4.32 4.32 1aggA9 THR 32 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1aggA9 ASN 33 H -0.10 0.11 0.15 -0.55 8.53 8.15 1aggA9 ASN 33 HA -0.06 0.09 0.39 -0.75 4.76 4.43 1aggA9 ASN 33 HB2 -0.05 0.12 0.26 -0.04 2.88 3.17 1aggA9 ASN 33 HB3 -0.04 0.03 0.20 -0.04 2.79 2.94 1aggA9 ASN 33 HD21 -0.02 0.04 0.05 -0.04 7.03 7.05 1aggA9 ASN 33 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1aggA9 CYS 34 H -0.13 0.01 0.08 -0.55 8.50 7.92 1aggA9 CYS 34 HA -0.18 -0.19 0.36 -0.75 4.58 3.80 1aggA9 CYS 34 HB2 -0.12 0.04 -0.42 -0.04 2.97 2.44 1aggA9 CYS 34 HB3 -0.23 0.04 -0.23 -0.04 2.97 2.51 1aggA9 GLU 35 H 0.01 0.24 -0.02 -0.55 8.60 8.28 1aggA9 GLU 35 HA 0.06 0.17 0.58 -0.75 4.29 4.35 1aggA9 GLU 35 HB2 0.25 0.17 -0.00 -0.04 2.09 2.47 1aggA9 GLU 35 HB3 0.17 -0.04 -0.09 -0.04 1.99 1.99 1aggA9 GLU 35 HG2 0.04 0.05 -0.24 -0.04 2.34 2.14 1aggA9 GLU 35 HG3 0.03 -0.10 -0.21 -0.04 2.34 2.02 1aggA9 CYS 36 H 0.09 0.08 0.04 -0.55 8.50 8.17 1aggA9 CYS 36 HA 0.04 0.12 0.80 -0.75 4.58 4.79 1aggA9 CYS 36 HB2 0.02 -0.21 0.29 -0.04 2.97 3.03 1aggA9 CYS 36 HB3 -0.03 -0.02 0.32 -0.04 2.97 3.20 1aggA9 THR 37 H -0.06 0.35 0.22 -0.55 8.28 8.23 1aggA9 THR 37 HA -0.14 0.05 0.31 -0.75 4.39 3.86 1aggA9 THR 37 HB -0.12 0.16 0.03 -0.04 4.32 4.35 1aggA9 THR 37 HG23 -0.05 0.06 0.06 -0.04 1.22 1.25 1aggA9 PRO 38 HA -0.46 0.07 0.55 -0.51 4.44 4.09 1aggA9 PRO 38 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 1aggA9 PRO 38 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1aggA9 PRO 38 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 1aggA9 PRO 38 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1aggA9 PRO 38 HD2 -0.11 0.05 0.20 -0.04 3.68 3.79 1aggA9 PRO 38 HD3 -0.09 0.13 0.13 -0.04 3.65 3.78 1aggA9 ARG 39 H 0.15 0.09 0.10 -0.55 8.46 8.25 1aggA9 ARG 39 HA 0.06 0.05 0.23 -0.75 4.34 3.93 1aggA9 ARG 39 HB2 0.21 0.02 0.13 -0.04 1.90 2.23 1aggA9 ARG 39 HB3 0.11 -0.02 0.16 -0.04 1.80 2.00 1aggA9 ARG 39 HG2 0.10 -0.02 0.01 -0.04 1.67 1.73 1aggA9 ARG 39 HG3 0.12 -0.05 -0.13 -0.04 1.67 1.57 1aggA9 ARG 39 HD2 0.18 -0.12 0.07 -0.04 3.22 3.31 1aggA9 ARG 39 HD3 0.12 0.08 0.07 -0.04 3.22 3.45 1aggA9 LEU 40 H 0.03 0.24 0.24 -0.55 8.37 8.33 1aggA9 LEU 40 HA 0.03 0.07 0.69 -0.75 4.35 4.39 1aggA9 LEU 40 HB2 -0.01 0.12 -0.21 -0.04 1.64 1.51 1aggA9 LEU 40 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1aggA9 LEU 40 HG 0.00 0.04 -0.06 -0.04 1.64 1.59 1aggA9 LEU 40 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 1aggA9 LEU 40 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1aggA9 ILE 41 H 0.02 0.13 0.11 -0.55 8.25 7.97 1aggA9 ILE 41 HA 0.02 -0.11 0.24 -0.75 4.18 3.57 1aggA9 ILE 41 HB -0.01 0.03 0.05 -0.04 1.89 1.91 1aggA9 ILE 41 HG12 0.01 0.02 0.07 -0.04 1.49 1.55 1aggA9 ILE 41 HG13 0.01 -0.02 0.15 -0.04 1.21 1.31 1aggA9 ILE 41 HG23 0.01 0.00 0.02 -0.04 0.93 0.93 1aggA9 ILE 41 HD13 0.00 0.01 0.09 -0.04 0.88 0.94 1aggA9 MET 42 H 0.00 0.11 0.26 -0.55 8.47 8.30 1aggA9 MET 42 HA -0.01 -0.00 0.71 -0.75 4.52 4.47 1aggA9 MET 42 HB2 0.01 0.07 0.18 -0.04 2.15 2.37 1aggA9 MET 42 HB3 0.00 0.06 0.09 -0.04 2.03 2.14 1aggA9 MET 42 HG2 -0.00 0.00 -0.01 -0.04 2.63 2.58 1aggA9 MET 42 HG3 -0.00 -0.00 -0.54 -0.04 2.56 1.98 1aggA9 MET 42 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.91 1aggA9 GLU 43 H -0.02 0.08 0.09 -0.55 8.60 8.21 1aggA9 GLU 43 HA -0.02 -0.00 0.34 -0.75 4.29 3.86 1aggA9 GLU 43 HB2 0.00 0.15 -0.18 -0.04 2.09 2.03 1aggA9 GLU 43 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 1aggA9 GLU 43 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1aggA9 GLU 43 HG3 -0.00 0.01 -0.16 -0.04 2.34 2.14 1aggA9 GLY 44 H -0.02 0.10 0.06 -0.55 8.43 8.02 1aggA9 GLY 44 HA2 -0.06 0.31 0.75 -0.51 4.01 4.50 1aggA9 GLY 44 HA3 -0.04 -0.02 0.41 -0.51 4.01 3.85 1aggA9 LEU 45 H -0.00 0.42 -0.36 -0.55 8.37 7.88 1aggA9 LEU 45 HA 0.01 0.15 0.74 -0.75 4.35 4.50 1aggA9 LEU 45 HB2 0.01 -0.03 -0.29 -0.04 1.64 1.29 1aggA9 LEU 45 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 1aggA9 LEU 45 HG 0.02 -0.02 -0.09 -0.04 1.64 1.51 1aggA9 LEU 45 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 1aggA9 LEU 45 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1aggA9 SER 46 H 0.05 0.23 -0.08 -0.55 8.46 8.11 1aggA9 SER 46 HA 0.08 0.14 0.76 -0.75 4.49 4.72 1aggA9 SER 46 HB2 0.06 0.00 0.01 -0.04 3.95 3.98 1aggA9 SER 46 HB3 0.08 0.07 0.15 -0.04 3.93 4.19 1aggA9 PHE 47 H 0.13 0.27 -0.22 -0.55 8.34 7.97 1aggA9 PHE 47 HA 0.01 0.04 0.27 -0.75 4.62 4.19 1aggA9 PHE 47 HB2 0.01 0.01 -0.04 -0.04 3.15 3.09 1aggA9 PHE 47 HB3 0.02 0.07 0.23 -0.04 3.06 3.34 1aggA9 PHE 47 HD2 0.01 -0.04 0.01 -0.04 7.28 7.23 1aggA9 PHE 47 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1aggA9 PHE 47 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1aggA9 ALA 48 H 0.30 0.15 0.14 -0.55 8.40 8.45 1aggA9 ALA 48 HA -0.02 0.49 0.25 -0.75 4.34 4.32 1aggA9 ALA 48 HB3 -0.11 -0.03 -0.07 -0.04 1.41 1.17