============================================================================= 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 -4.246 -1.983 13.323 -99.200 -91.000 TRP 14 1.040 -5.806 7.683 3.536 -99.200 -91.000 TRP6 14 1.020 -8.096 7.135 3.500 -99.200 -91.000 PHE 47 1.000 4.903 -20.979 9.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aggA21 GLU 1 HA 0.01 0.02 0.17 -0.75 4.29 3.73 1aggA21 GLU 1 HB2 0.00 0.07 0.04 -0.04 2.09 2.17 1aggA21 GLU 1 HB3 0.01 -0.09 0.05 -0.04 1.99 1.91 1aggA21 GLU 1 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 1aggA21 GLU 1 HG3 0.00 0.03 0.13 -0.04 2.34 2.46 1aggA21 ASP 2 H 0.01 0.27 0.07 -0.55 8.40 8.19 1aggA21 ASP 2 HA 0.00 0.17 0.62 -0.75 4.63 4.67 1aggA21 ASP 2 HB2 0.00 -0.09 0.16 -0.04 2.71 2.75 1aggA21 ASP 2 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 1aggA21 ASN 3 H 0.00 0.16 0.17 -0.55 8.53 8.33 1aggA21 ASN 3 HA 0.01 0.21 0.77 -0.75 4.76 5.00 1aggA21 ASN 3 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 1aggA21 ASN 3 HB3 0.01 0.03 0.16 -0.04 2.79 2.94 1aggA21 ASN 3 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 1aggA21 ASN 3 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1aggA21 CYS 4 H 0.01 0.03 -0.13 -0.55 8.50 7.86 1aggA21 CYS 4 HA 0.01 0.19 0.33 -0.75 4.58 4.35 1aggA21 CYS 4 HB2 0.01 -0.13 0.13 -0.04 2.97 2.94 1aggA21 CYS 4 HB3 0.01 0.19 0.12 -0.04 2.97 3.24 1aggA21 ILE 5 H 0.01 0.33 0.12 -0.55 8.25 8.16 1aggA21 ILE 5 HA 0.01 0.26 0.79 -0.75 4.18 4.49 1aggA21 ILE 5 HB 0.01 -0.04 -0.22 -0.04 1.89 1.60 1aggA21 ILE 5 HG12 0.01 0.08 -0.24 -0.04 1.49 1.29 1aggA21 ILE 5 HG13 0.01 -0.03 -0.34 -0.04 1.21 0.81 1aggA21 ILE 5 HG23 0.01 0.01 -0.25 -0.04 0.93 0.65 1aggA21 ILE 5 HD13 0.01 -0.00 -0.44 -0.04 0.88 0.41 1aggA21 ALA 6 H 0.01 0.41 0.03 -0.55 8.40 8.30 1aggA21 ALA 6 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1aggA21 ALA 6 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1aggA21 GLU 7 H 0.00 -0.03 -0.97 -0.55 8.60 7.06 1aggA21 GLU 7 HA 0.01 0.17 0.58 -0.75 4.29 4.29 1aggA21 GLU 7 HB2 0.01 -0.08 -0.11 -0.04 2.09 1.87 1aggA21 GLU 7 HB3 0.02 0.10 -0.19 -0.04 1.99 1.88 1aggA21 GLU 7 HG2 0.01 0.08 -0.12 -0.04 2.34 2.27 1aggA21 GLU 7 HG3 0.01 -0.08 -0.25 -0.04 2.34 1.98 1aggA21 ASP 8 H 0.01 0.26 0.07 -0.55 8.40 8.19 1aggA21 ASP 8 HA -0.11 0.13 0.38 -0.75 4.63 4.27 1aggA21 ASP 8 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 1aggA21 ASP 8 HB3 -0.13 0.03 -0.03 -0.04 2.70 2.52 1aggA21 TYR 9 H -0.26 0.33 -0.14 -0.55 8.29 7.67 1aggA21 TYR 9 HA -0.01 0.07 0.30 -0.75 4.56 4.17 1aggA21 TYR 9 HB2 -0.01 0.15 0.18 -0.04 3.06 3.34 1aggA21 TYR 9 HB3 -0.01 -0.03 0.20 -0.04 2.98 3.10 1aggA21 TYR 9 HD2 -0.01 -0.00 -0.09 -0.04 7.15 7.02 1aggA21 TYR 9 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1aggA21 GLY 10 H 0.02 0.05 -0.44 -0.55 8.43 7.51 1aggA21 GLY 10 HA2 0.03 0.14 0.52 -0.51 4.01 4.18 1aggA21 GLY 10 HA3 0.02 0.01 0.13 -0.51 4.01 3.65 1aggA21 LYS 11 H 0.01 0.11 0.10 -0.55 8.42 8.09 1aggA21 LYS 11 HA -0.01 0.23 0.36 -0.75 4.32 4.13 1aggA21 LYS 11 HB2 -0.02 0.03 -0.01 -0.04 1.87 1.83 1aggA21 LYS 11 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1aggA21 LYS 11 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.52 1aggA21 LYS 11 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1aggA21 LYS 11 HD2 0.01 -0.06 0.14 -0.04 1.69 1.73 1aggA21 LYS 11 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1aggA21 LYS 11 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 1aggA21 LYS 11 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 1aggA21 CYS 12 H -0.04 0.57 0.17 -0.55 8.50 8.65 1aggA21 CYS 12 HA -0.00 0.16 0.65 -0.75 4.58 4.64 1aggA21 CYS 12 HB2 0.03 0.09 0.04 -0.04 2.97 3.09 1aggA21 CYS 12 HB3 0.01 -0.02 -0.23 -0.04 2.97 2.69 1aggA21 THR 13 H 0.02 0.49 0.13 -0.55 8.28 8.37 1aggA21 THR 13 HA -0.12 -0.01 0.48 -0.75 4.39 3.98 1aggA21 THR 13 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 1aggA21 THR 13 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.99 1aggA21 TRP 14 H 0.02 0.15 0.02 -0.55 7.97 7.62 1aggA21 TRP 14 HA 0.00 0.07 0.65 -0.75 4.62 4.59 1aggA21 TRP 14 HB2 0.00 0.01 0.18 -0.04 3.23 3.39 1aggA21 TRP 14 HB3 0.00 0.05 0.08 -0.04 3.23 3.31 1aggA21 TRP 14 HD1 -0.00 0.03 -0.16 -0.04 7.22 7.05 1aggA21 TRP 14 HE1 -0.00 0.14 -0.05 -0.04 10.20 10.25 1aggA21 TRP 14 HE3 0.00 0.00 0.03 -0.04 7.59 7.58 1aggA21 TRP 14 HZ2 0.00 0.11 0.08 -0.04 7.44 7.60 1aggA21 TRP 14 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1aggA21 TRP 14 HH2 0.01 0.01 0.05 -0.04 7.19 7.21 1aggA21 GLY 15 H 0.17 0.20 0.07 -0.55 8.43 8.33 1aggA21 GLY 15 HA2 0.07 0.03 0.31 -0.51 4.01 3.90 1aggA21 GLY 15 HA3 0.08 0.14 0.69 -0.51 4.01 4.41 1aggA21 GLY 16 H 0.07 0.13 0.09 -0.55 8.43 8.18 1aggA21 GLY 16 HA2 0.03 0.10 0.46 -0.51 4.01 4.09 1aggA21 GLY 16 HA3 0.04 0.02 0.15 -0.51 4.01 3.72 1aggA21 THR 17 H 0.03 0.12 0.11 -0.55 8.28 7.99 1aggA21 THR 17 HA 0.03 0.13 0.75 -0.75 4.39 4.54 1aggA21 THR 17 HB 0.02 0.02 -0.09 -0.04 4.32 4.23 1aggA21 THR 17 HG23 0.01 0.05 -0.13 -0.04 1.22 1.12 1aggA21 LYS 18 H 0.03 0.18 0.17 -0.55 8.42 8.25 1aggA21 LYS 18 HA 0.06 0.13 0.59 -0.75 4.32 4.35 1aggA21 LYS 18 HB2 0.04 0.08 0.03 -0.04 1.87 1.97 1aggA21 LYS 18 HB3 0.06 0.07 0.15 -0.04 1.79 2.03 1aggA21 LYS 18 HG2 0.05 0.03 -0.03 -0.04 1.46 1.47 1aggA21 LYS 18 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1aggA21 LYS 18 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.75 1aggA21 LYS 18 HD3 0.13 0.13 -0.30 -0.04 1.68 1.59 1aggA21 LYS 18 HE2 0.19 -0.11 0.14 -0.04 2.99 3.17 1aggA21 LYS 18 HE3 0.08 0.03 0.01 -0.04 2.99 3.07 1aggA21 CYS 19 H 0.03 0.35 0.18 -0.55 8.50 8.52 1aggA21 CYS 19 HA 0.01 0.07 0.61 -0.75 4.58 4.52 1aggA21 CYS 19 HB2 0.01 0.16 0.18 -0.04 2.97 3.28 1aggA21 CYS 19 HB3 0.00 -0.04 0.13 -0.04 2.97 3.01 1aggA21 CYS 20 H 0.01 0.61 0.11 -0.55 8.50 8.69 1aggA21 CYS 20 HA 0.01 0.04 0.23 -0.75 4.58 4.10 1aggA21 CYS 20 HB2 0.00 -0.05 -0.36 -0.04 2.97 2.53 1aggA21 CYS 20 HB3 0.00 0.05 -0.01 -0.04 2.97 2.97 1aggA21 ARG 21 H 0.00 0.14 -0.19 -0.55 8.46 7.86 1aggA21 ARG 21 HA 0.00 0.18 0.63 -0.75 4.34 4.40 1aggA21 ARG 21 HB2 0.00 0.01 0.04 -0.04 1.90 1.90 1aggA21 ARG 21 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 1aggA21 ARG 21 HG2 0.00 0.02 0.00 -0.04 1.67 1.65 1aggA21 ARG 21 HG3 0.00 0.04 -0.01 -0.04 1.67 1.66 1aggA21 ARG 21 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 1aggA21 ARG 21 HD3 0.00 -0.09 -0.21 -0.04 3.22 2.88 1aggA21 GLY 22 H 0.01 0.22 -0.72 -0.55 8.43 7.38 1aggA21 GLY 22 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1aggA21 GLY 22 HA3 0.00 0.04 0.47 -0.51 4.01 4.01 1aggA21 ARG 23 H 0.01 0.31 -0.06 -0.55 8.46 8.17 1aggA21 ARG 23 HA 0.00 0.23 0.68 -0.75 4.34 4.50 1aggA21 ARG 23 HB2 0.00 -0.20 -0.02 -0.04 1.90 1.65 1aggA21 ARG 23 HB3 -0.00 0.13 0.01 -0.04 1.80 1.90 1aggA21 ARG 23 HG2 -0.00 -0.08 -0.40 -0.04 1.67 1.15 1aggA21 ARG 23 HG3 -0.01 -0.00 -0.12 -0.04 1.67 1.50 1aggA21 ARG 23 HD2 -0.00 0.10 -0.11 -0.04 3.22 3.18 1aggA21 ARG 23 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.04 1aggA21 PRO 24 HA 0.06 0.06 0.40 -0.51 4.44 4.45 1aggA21 PRO 24 HB2 0.06 0.06 0.09 -0.04 2.28 2.45 1aggA21 PRO 24 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1aggA21 PRO 24 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1aggA21 PRO 24 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1aggA21 PRO 24 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 1aggA21 PRO 24 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1aggA21 CYS 25 H 0.22 0.16 0.19 -0.55 8.50 8.51 1aggA21 CYS 25 HA 0.08 0.15 0.89 -0.75 4.58 4.95 1aggA21 CYS 25 HB2 0.29 -0.07 -0.06 -0.04 2.97 3.10 1aggA21 CYS 25 HB3 0.08 -0.06 -0.20 -0.04 2.97 2.76 1aggA21 ARG 26 H 0.05 0.72 0.20 -0.55 8.46 8.88 1aggA21 ARG 26 HA 0.30 0.07 0.72 -0.75 4.34 4.67 1aggA21 ARG 26 HB2 0.11 -0.01 -0.03 -0.04 1.90 1.93 1aggA21 ARG 26 HB3 0.06 0.02 0.06 -0.04 1.80 1.90 1aggA21 ARG 26 HG2 0.08 -0.02 -0.01 -0.04 1.67 1.68 1aggA21 ARG 26 HG3 0.08 0.14 -0.08 -0.04 1.67 1.76 1aggA21 ARG 26 HD2 0.25 -0.06 0.12 -0.04 3.22 3.49 1aggA21 ARG 26 HD3 0.16 -0.01 0.05 -0.04 3.22 3.38 1aggA21 CYS 27 H -0.15 0.11 0.09 -0.55 8.50 8.00 1aggA21 CYS 27 HA -0.28 -0.25 0.35 -0.75 4.58 3.65 1aggA21 CYS 27 HB2 -0.36 0.02 0.07 -0.04 2.97 2.67 1aggA21 CYS 27 HB3 -0.39 0.17 0.12 -0.04 2.97 2.83 1aggA21 SER 28 H -0.14 0.19 0.08 -0.55 8.46 8.04 1aggA21 SER 28 HA -0.02 0.14 0.31 -0.75 4.49 4.17 1aggA21 SER 28 HB2 -0.05 0.14 0.05 -0.04 3.95 4.05 1aggA21 SER 28 HB3 -0.06 0.16 -0.04 -0.04 3.93 3.95 1aggA21 MET 29 H -0.03 0.17 0.06 -0.55 8.47 8.12 1aggA21 MET 29 HA -0.02 0.11 0.47 -0.75 4.52 4.32 1aggA21 MET 29 HB2 -0.03 0.01 0.09 -0.04 2.15 2.17 1aggA21 MET 29 HB3 -0.02 0.03 -0.00 -0.04 2.03 2.00 1aggA21 MET 29 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 1aggA21 MET 29 HG3 -0.01 0.02 0.06 -0.04 2.56 2.58 1aggA21 MET 29 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 1aggA21 ILE 30 H -0.05 0.12 -0.82 -0.55 8.25 6.96 1aggA21 ILE 30 HA -0.03 0.11 0.55 -0.75 4.18 4.05 1aggA21 ILE 30 HB -0.04 0.05 0.14 -0.04 1.89 2.00 1aggA21 ILE 30 HG12 -0.02 0.04 0.03 -0.04 1.49 1.50 1aggA21 ILE 30 HG13 -0.02 -0.07 -0.29 -0.04 1.21 0.79 1aggA21 ILE 30 HG23 -0.03 0.03 0.03 -0.04 0.93 0.92 1aggA21 ILE 30 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.81 1aggA21 GLY 31 H -0.05 0.23 -0.28 -0.55 8.43 7.79 1aggA21 GLY 31 HA2 -0.15 0.07 0.12 -0.51 4.01 3.53 1aggA21 GLY 31 HA3 -0.10 0.05 0.18 -0.51 4.01 3.63 1aggA21 THR 32 H -0.07 0.07 -0.58 -0.55 8.28 7.15 1aggA21 THR 32 HA -0.11 0.03 0.73 -0.75 4.39 4.28 1aggA21 THR 32 HB -0.04 0.02 0.00 -0.04 4.32 4.26 1aggA21 THR 32 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1aggA21 ASN 33 H -0.11 0.03 0.12 -0.55 8.53 8.02 1aggA21 ASN 33 HA -0.08 0.07 0.40 -0.75 4.76 4.39 1aggA21 ASN 33 HB2 -0.06 0.20 0.47 -0.04 2.88 3.46 1aggA21 ASN 33 HB3 -0.05 -0.01 0.16 -0.04 2.79 2.85 1aggA21 ASN 33 HD21 -0.04 0.19 -0.07 -0.04 7.03 7.07 1aggA21 ASN 33 HD22 -0.03 -0.05 -0.06 -0.04 7.74 7.57 1aggA21 CYS 34 H -0.21 -0.01 0.20 -0.55 8.50 7.93 1aggA21 CYS 34 HA -0.27 -0.16 0.54 -0.75 4.58 3.93 1aggA21 CYS 34 HB2 -0.36 -0.03 -0.30 -0.04 2.97 2.24 1aggA21 CYS 34 HB3 -0.50 -0.00 -0.16 -0.04 2.97 2.26 1aggA21 GLU 35 H -0.13 0.22 0.04 -0.55 8.60 8.19 1aggA21 GLU 35 HA -0.02 0.27 0.50 -0.75 4.29 4.29 1aggA21 GLU 35 HB2 0.15 0.09 -0.04 -0.04 2.09 2.25 1aggA21 GLU 35 HB3 0.10 -0.06 -0.17 -0.04 1.99 1.82 1aggA21 GLU 35 HG2 0.01 0.10 -0.27 -0.04 2.34 2.14 1aggA21 GLU 35 HG3 0.01 -0.10 -0.20 -0.04 2.34 2.01 1aggA21 CYS 36 H 0.00 0.07 0.03 -0.55 8.50 8.06 1aggA21 CYS 36 HA -0.02 0.15 0.52 -0.75 4.58 4.48 1aggA21 CYS 36 HB2 -0.02 -0.45 -0.02 -0.04 2.97 2.43 1aggA21 CYS 36 HB3 -0.05 0.31 0.08 -0.04 2.97 3.27 1aggA21 THR 37 H -0.06 0.44 0.26 -0.55 8.28 8.37 1aggA21 THR 37 HA -0.24 0.14 0.66 -0.75 4.39 4.19 1aggA21 THR 37 HB -0.06 0.08 -0.00 -0.04 4.32 4.30 1aggA21 THR 37 HG23 0.00 -0.03 -0.21 -0.04 1.22 0.95 1aggA21 PRO 38 HA -0.08 0.02 0.47 -0.51 4.44 4.34 1aggA21 PRO 38 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.16 1aggA21 PRO 38 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 1aggA21 PRO 38 HG2 -0.10 0.04 0.05 -0.04 2.03 1.98 1aggA21 PRO 38 HG3 -0.25 0.01 0.03 -0.04 2.03 1.77 1aggA21 PRO 38 HD2 -0.31 0.10 0.24 -0.04 3.68 3.66 1aggA21 PRO 38 HD3 -0.80 0.21 0.26 -0.04 3.65 3.28 1aggA21 ARG 39 H -0.02 0.20 0.13 -0.55 8.46 8.21 1aggA21 ARG 39 HA -0.01 0.05 0.65 -0.75 4.34 4.29 1aggA21 ARG 39 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.85 1aggA21 ARG 39 HB3 -0.01 0.10 -0.03 -0.04 1.80 1.82 1aggA21 ARG 39 HG2 -0.01 -0.00 -0.00 -0.04 1.67 1.61 1aggA21 ARG 39 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1aggA21 ARG 39 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1aggA21 ARG 39 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.17 1aggA21 LEU 40 H 0.01 0.09 0.07 -0.55 8.37 8.00 1aggA21 LEU 40 HA 0.03 -0.08 0.26 -0.75 4.35 3.80 1aggA21 LEU 40 HB2 0.04 0.13 0.25 -0.04 1.64 2.01 1aggA21 LEU 40 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 1aggA21 LEU 40 HG 0.01 0.18 -0.12 -0.04 1.64 1.68 1aggA21 LEU 40 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1aggA21 LEU 40 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.65 1aggA21 ILE 41 H 0.03 0.23 -0.16 -0.55 8.25 7.79 1aggA21 ILE 41 HA -0.01 -0.11 0.23 -0.75 4.18 3.54 1aggA21 ILE 41 HB 0.01 0.19 0.12 -0.04 1.89 2.16 1aggA21 ILE 41 HG12 0.00 0.13 -0.30 -0.04 1.49 1.28 1aggA21 ILE 41 HG13 -0.00 0.00 -0.08 -0.04 1.21 1.09 1aggA21 ILE 41 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1aggA21 ILE 41 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.77 1aggA21 MET 42 H -0.00 -0.10 0.12 -0.55 8.47 7.95 1aggA21 MET 42 HA 0.02 0.22 0.68 -0.75 4.52 4.69 1aggA21 MET 42 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 1aggA21 MET 42 HB3 0.06 0.10 0.02 -0.04 2.03 2.17 1aggA21 MET 42 HG2 0.12 -0.47 0.18 -0.04 2.63 2.41 1aggA21 MET 42 HG3 0.06 0.28 -0.14 -0.04 2.56 2.71 1aggA21 MET 42 HE3 0.09 0.01 0.03 -0.04 2.10 2.19 1aggA21 GLU 43 H 0.02 0.13 0.07 -0.55 8.60 8.27 1aggA21 GLU 43 HA -0.01 0.07 0.33 -0.75 4.29 3.93 1aggA21 GLU 43 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1aggA21 GLU 43 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 1aggA21 GLU 43 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1aggA21 GLU 43 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1aggA21 GLY 44 H -0.02 0.14 0.09 -0.55 8.43 8.09 1aggA21 GLY 44 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 1aggA21 GLY 44 HA3 -0.01 0.10 0.66 -0.51 4.01 4.25 1aggA21 LEU 45 H -0.03 0.23 0.04 -0.55 8.37 8.06 1aggA21 LEU 45 HA -0.21 0.10 0.74 -0.75 4.35 4.23 1aggA21 LEU 45 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 1aggA21 LEU 45 HB3 -0.54 0.05 -0.03 -0.04 1.64 1.08 1aggA21 LEU 45 HG -0.01 -0.05 -0.03 -0.04 1.64 1.51 1aggA21 LEU 45 HD13 0.14 0.00 -0.00 -0.04 0.93 1.03 1aggA21 LEU 45 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1aggA21 SER 46 H -0.30 0.17 0.07 -0.55 8.46 7.86 1aggA21 SER 46 HA -0.14 0.02 0.37 -0.75 4.49 3.98 1aggA21 SER 46 HB2 -0.15 0.02 0.17 -0.04 3.95 3.94 1aggA21 SER 46 HB3 -0.09 -0.04 0.03 -0.04 3.93 3.80 1aggA21 PHE 47 H 0.00 -0.07 0.20 -0.55 8.34 7.92 1aggA21 PHE 47 HA 0.00 0.20 0.76 -0.75 4.62 4.83 1aggA21 PHE 47 HB2 0.00 -0.06 0.12 -0.04 3.15 3.18 1aggA21 PHE 47 HB3 0.00 0.03 0.02 -0.04 3.06 3.07 1aggA21 PHE 47 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 1aggA21 PHE 47 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1aggA21 PHE 47 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21 1aggA21 ALA 48 H 0.19 0.24 0.05 -0.55 8.40 8.34 1aggA21 ALA 48 HA 0.06 0.01 0.41 -0.75 4.34 4.07 1aggA21 ALA 48 HB3 0.06 0.06 -0.06 -0.04 1.41 1.43