============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 9.375 1.152 -6.624 -99.200 -91.000 HIS 14 0.900 17.289 6.596 2.336 -99.200 -91.000 PHE 26 1.000 14.920 -8.166 -9.267 -99.200 -91.000 TYR 28 0.840 19.146 1.082 -13.914 -99.200 -91.000 HIS 30 0.900 11.610 -6.484 -11.353 -99.200 -91.000 TYR 31 0.840 14.219 3.222 -8.421 -99.200 -91.000 PHE 49 1.000 30.375 -4.182 -14.016 -99.200 -91.000 TRP 55 1.040 20.115 0.674 -21.449 -99.200 -91.000 TRP6 55 1.020 19.596 -0.770 -23.201 -99.200 -91.000 TRP 58 1.040 14.093 0.014 -17.127 -99.200 -91.000 TRP6 58 1.020 14.846 2.181 -17.551 -99.200 -91.000 TYR 73 0.840 12.987 -1.254 -6.097 -99.200 -91.000 TYR 84 0.840 24.405 -6.014 1.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acaA11 SER 1 HA 0.13 -0.11 0.19 -0.75 4.49 3.94 1acaA11 SER 1 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1acaA11 SER 1 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.95 1acaA11 GLN 2 H 0.07 0.25 0.18 -0.55 8.47 8.42 1acaA11 GLN 2 HA 0.01 0.09 0.30 -0.75 4.36 4.00 1acaA11 GLN 2 HB2 0.03 -0.12 0.26 -0.04 2.15 2.28 1acaA11 GLN 2 HB3 0.03 0.33 0.50 -0.04 2.02 2.83 1acaA11 GLN 2 HG2 0.06 -0.26 -0.10 -0.04 2.40 2.06 1acaA11 GLN 2 HG3 0.05 0.15 -0.09 -0.04 2.39 2.46 1acaA11 GLN 2 HE21 0.17 -0.28 -0.61 -0.04 6.97 6.22 1acaA11 GLN 2 HE22 0.19 0.23 -0.40 -0.04 7.69 7.67 1acaA11 ALA 3 H 0.05 0.25 0.15 -0.55 8.40 8.30 1acaA11 ALA 3 HA 0.11 0.08 0.47 -0.75 4.34 4.24 1acaA11 ALA 3 HB3 0.05 0.05 0.12 -0.04 1.41 1.60 1acaA11 GLU 4 H 0.10 0.19 -0.49 -0.55 8.60 7.85 1acaA11 GLU 4 HA 0.08 0.10 0.42 -0.75 4.29 4.13 1acaA11 GLU 4 HB2 0.08 0.12 -0.10 -0.04 2.09 2.15 1acaA11 GLU 4 HB3 0.06 0.05 0.09 -0.04 1.99 2.14 1acaA11 GLU 4 HG2 0.05 -0.11 -0.05 -0.04 2.34 2.19 1acaA11 GLU 4 HG3 0.04 0.09 -0.04 -0.04 2.34 2.40 1acaA11 PHE 5 H 0.26 0.12 -1.06 -0.55 8.34 7.10 1acaA11 PHE 5 HA 0.21 0.15 0.70 -0.75 4.62 4.92 1acaA11 PHE 5 HB2 0.10 -0.02 0.05 -0.04 3.15 3.24 1acaA11 PHE 5 HB3 0.06 0.20 0.21 -0.04 3.06 3.49 1acaA11 PHE 5 HD2 0.14 -0.03 -0.11 -0.04 7.28 7.24 1acaA11 PHE 5 HE2 -0.23 0.03 -0.15 -0.04 7.38 6.99 1acaA11 PHE 5 HZ -0.79 0.08 -0.00 -0.04 7.32 6.57 1acaA11 ASP 6 H 0.37 0.14 0.03 -0.55 8.40 8.40 1acaA11 ASP 6 HA 0.20 0.08 0.38 -0.75 4.63 4.53 1acaA11 ASP 6 HB2 0.13 0.13 0.26 -0.04 2.71 3.20 1acaA11 ASP 6 HB3 0.12 0.05 0.07 -0.04 2.70 2.90 1acaA11 LYS 7 H 0.09 0.52 -0.11 -0.55 8.42 8.37 1acaA11 LYS 7 HA 0.05 0.06 0.36 -0.75 4.32 4.03 1acaA11 LYS 7 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1acaA11 LYS 7 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 1acaA11 LYS 7 HG2 0.03 0.03 -0.07 -0.04 1.46 1.40 1acaA11 LYS 7 HG3 0.04 -0.04 -0.09 -0.04 1.46 1.33 1acaA11 LYS 7 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1acaA11 LYS 7 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1acaA11 LYS 7 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1acaA11 LYS 7 HE3 0.03 0.03 -0.03 -0.04 2.99 2.97 1acaA11 ALA 8 H 0.00 0.15 -0.60 -0.55 8.40 7.41 1acaA11 ALA 8 HA -0.06 -0.02 0.30 -0.75 4.34 3.81 1acaA11 ALA 8 HB3 -0.14 0.06 0.15 -0.04 1.41 1.44 1acaA11 ALA 9 H -0.09 0.73 -0.20 -0.55 8.40 8.29 1acaA11 ALA 9 HA -0.08 -0.05 0.34 -0.75 4.34 3.79 1acaA11 ALA 9 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1acaA11 GLU 10 H -0.02 0.58 -0.32 -0.55 8.60 8.29 1acaA11 GLU 10 HA -0.25 -0.00 0.35 -0.75 4.29 3.64 1acaA11 GLU 10 HB2 0.08 0.18 0.30 -0.04 2.09 2.61 1acaA11 GLU 10 HB3 0.31 -0.03 -0.02 -0.04 1.99 2.21 1acaA11 GLU 10 HG2 0.13 -0.03 -0.02 -0.04 2.34 2.37 1acaA11 GLU 10 HG3 0.06 0.09 -0.10 -0.04 2.34 2.35 1acaA11 GLU 11 H 0.03 0.70 0.03 -0.55 8.60 8.81 1acaA11 GLU 11 HA 0.12 -0.01 0.21 -0.75 4.29 3.86 1acaA11 GLU 11 HB2 -0.02 0.20 0.24 -0.04 2.09 2.47 1acaA11 GLU 11 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.88 1acaA11 GLU 11 HG2 0.06 0.05 0.05 -0.04 2.34 2.47 1acaA11 GLU 11 HG3 0.02 -0.10 -0.23 -0.04 2.34 1.99 1acaA11 VAL 12 H -0.08 0.84 -0.08 -0.55 8.24 8.37 1acaA11 VAL 12 HA -0.06 -0.04 0.39 -0.75 4.13 3.67 1acaA11 VAL 12 HB -0.09 0.16 0.09 -0.04 2.12 2.24 1acaA11 VAL 12 HG13 -0.12 0.05 -0.01 -0.04 0.97 0.85 1acaA11 VAL 12 HG23 -0.06 -0.03 0.02 -0.04 0.95 0.84 1acaA11 LYS 13 H -0.22 0.65 -0.13 -0.55 8.42 8.16 1acaA11 LYS 13 HA -0.15 -0.06 0.45 -0.75 4.32 3.82 1acaA11 LYS 13 HB2 -0.38 0.29 0.25 -0.04 1.87 2.00 1acaA11 LYS 13 HB3 -0.34 -0.08 0.09 -0.04 1.79 1.41 1acaA11 LYS 13 HG2 -0.20 -0.07 0.04 -0.04 1.46 1.19 1acaA11 LYS 13 HG3 -0.20 -0.05 0.03 -0.04 1.46 1.21 1acaA11 LYS 13 HD2 -0.10 -0.01 0.06 -0.04 1.69 1.60 1acaA11 LYS 13 HD3 -0.09 -0.00 0.07 -0.04 1.68 1.61 1acaA11 LYS 13 HE2 -0.09 -0.03 -0.00 -0.04 2.99 2.83 1acaA11 LYS 13 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.85 1acaA11 HIS 14 H -0.12 0.19 -1.16 -0.55 8.41 6.77 1acaA11 HIS 14 HA -0.02 0.07 0.69 -0.75 4.63 4.62 1acaA11 HIS 14 HB2 -0.02 0.00 -0.03 -0.04 3.26 3.18 1acaA11 HIS 14 HB3 -0.01 -0.13 0.08 -0.04 3.20 3.09 1acaA11 HIS 14 HD2 -0.01 0.07 -0.12 -0.04 6.97 6.86 1acaA11 HIS 14 HE1 -0.00 -0.09 -0.07 -0.04 7.75 7.54 1acaA11 LEU 15 H -0.02 0.51 -0.05 -0.55 8.37 8.26 1acaA11 LEU 15 HA 0.03 -0.01 0.51 -0.75 4.35 4.13 1acaA11 LEU 15 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 1acaA11 LEU 15 HB3 -0.05 -0.16 -0.07 -0.04 1.64 1.32 1acaA11 LEU 15 HG -0.03 0.17 0.25 -0.04 1.64 1.99 1acaA11 LEU 15 HD13 -0.10 -0.00 0.01 -0.04 0.93 0.80 1acaA11 LEU 15 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 1acaA11 LYS 16 H 0.04 0.15 0.06 -0.55 8.42 8.12 1acaA11 LYS 16 HA 0.01 0.18 0.56 -0.75 4.32 4.31 1acaA11 LYS 16 HB2 0.04 0.05 0.00 -0.04 1.87 1.92 1acaA11 LYS 16 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 1acaA11 LYS 16 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1acaA11 LYS 16 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 1acaA11 LYS 16 HD2 0.04 0.01 0.11 -0.04 1.69 1.80 1acaA11 LYS 16 HD3 0.03 0.12 -0.00 -0.04 1.68 1.79 1acaA11 LYS 16 HE2 0.02 -0.12 0.10 -0.04 2.99 2.95 1acaA11 LYS 16 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1acaA11 THR 17 H -0.02 -0.05 -0.53 -0.55 8.28 7.14 1acaA11 THR 17 HA -0.04 0.15 0.65 -0.75 4.39 4.39 1acaA11 THR 17 HB 0.15 -0.03 -0.08 -0.04 4.32 4.32 1acaA11 THR 17 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 1acaA11 LYS 18 H -0.09 0.16 -0.07 -0.55 8.42 7.86 1acaA11 LYS 18 HA -0.14 0.03 0.33 -0.75 4.32 3.78 1acaA11 LYS 18 HB2 -0.05 -0.00 0.06 -0.04 1.87 1.83 1acaA11 LYS 18 HB3 -0.06 0.02 0.10 -0.04 1.79 1.82 1acaA11 LYS 18 HG2 -0.04 0.02 0.02 -0.04 1.46 1.42 1acaA11 LYS 18 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.34 1acaA11 LYS 18 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 1acaA11 LYS 18 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1acaA11 LYS 18 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 1acaA11 LYS 18 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1acaA11 PRO 19 HA -0.62 0.14 0.42 -0.51 4.44 3.87 1acaA11 PRO 19 HB2 -0.11 -0.05 -0.02 -0.04 2.28 2.06 1acaA11 PRO 19 HB3 -0.10 -0.04 0.14 -0.04 2.02 1.98 1acaA11 PRO 19 HG2 -0.24 -0.02 0.02 -0.04 2.03 1.75 1acaA11 PRO 19 HG3 -1.25 0.21 0.05 -0.04 2.03 0.99 1acaA11 PRO 19 HD2 -0.18 0.02 0.09 -0.04 3.68 3.57 1acaA11 PRO 19 HD3 -0.29 0.09 -0.09 -0.04 3.65 3.32 1acaA11 ALA 20 H 0.13 0.13 0.14 -0.55 8.40 8.25 1acaA11 ALA 20 HA 0.04 0.13 0.42 -0.75 4.34 4.17 1acaA11 ALA 20 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 1acaA11 ASP 21 H 0.05 0.22 0.19 -0.55 8.40 8.30 1acaA11 ASP 21 HA 0.08 0.12 0.38 -0.75 4.63 4.46 1acaA11 ASP 21 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 1acaA11 ASP 21 HB3 0.15 0.00 0.02 -0.04 2.70 2.83 1acaA11 GLU 22 H 0.01 0.11 -0.26 -0.55 8.60 7.92 1acaA11 GLU 22 HA 0.05 0.06 0.37 -0.75 4.29 4.02 1acaA11 GLU 22 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 1acaA11 GLU 22 HB3 0.04 0.07 0.01 -0.04 1.99 2.06 1acaA11 GLU 22 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1acaA11 GLU 22 HG3 -0.04 -0.07 0.03 -0.04 2.34 2.22 1acaA11 GLU 23 H 0.07 0.33 -0.39 -0.55 8.60 8.06 1acaA11 GLU 23 HA 0.11 0.10 0.60 -0.75 4.29 4.34 1acaA11 GLU 23 HB2 0.08 0.05 0.03 -0.04 2.09 2.21 1acaA11 GLU 23 HB3 0.08 0.03 0.02 -0.04 1.99 2.08 1acaA11 GLU 23 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1acaA11 GLU 23 HG3 0.07 -0.11 -0.01 -0.04 2.34 2.24 1acaA11 MET 24 H 0.08 0.53 -0.13 -0.55 8.47 8.40 1acaA11 MET 24 HA 0.09 0.04 0.34 -0.75 4.52 4.24 1acaA11 MET 24 HB2 0.08 0.07 0.19 -0.04 2.15 2.45 1acaA11 MET 24 HB3 0.07 -0.02 -0.01 -0.04 2.03 2.02 1acaA11 MET 24 HG2 0.00 -0.03 -0.11 -0.04 2.63 2.46 1acaA11 MET 24 HG3 0.02 0.14 -0.46 -0.04 2.56 2.21 1acaA11 MET 24 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1acaA11 LEU 25 H 0.12 0.81 -0.12 -0.55 8.37 8.64 1acaA11 LEU 25 HA 0.13 -0.05 0.15 -0.75 4.35 3.83 1acaA11 LEU 25 HB2 0.11 0.06 0.10 -0.04 1.64 1.87 1acaA11 LEU 25 HB3 0.14 0.04 0.01 -0.04 1.64 1.78 1acaA11 LEU 25 HG 0.11 -0.02 -0.08 -0.04 1.64 1.61 1acaA11 LEU 25 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.72 1acaA11 LEU 25 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 1acaA11 PHE 26 H 0.26 0.33 -0.28 -0.55 8.34 8.10 1acaA11 PHE 26 HA 0.18 -0.00 0.36 -0.75 4.62 4.41 1acaA11 PHE 26 HB2 0.08 0.01 0.11 -0.04 3.15 3.31 1acaA11 PHE 26 HB3 0.07 0.10 0.11 -0.04 3.06 3.29 1acaA11 PHE 26 HD2 0.08 0.03 -0.29 -0.04 7.28 7.06 1acaA11 PHE 26 HE2 -0.08 0.01 -0.21 -0.04 7.38 7.06 1acaA11 PHE 26 HZ -0.79 -0.04 -0.09 -0.04 7.32 6.36 1acaA11 ILE 27 H 0.35 0.53 -0.18 -0.55 8.25 8.40 1acaA11 ILE 27 HA 0.46 -0.05 0.37 -0.75 4.18 4.21 1acaA11 ILE 27 HB 0.18 0.13 0.25 -0.04 1.89 2.42 1acaA11 ILE 27 HG12 0.25 -0.09 0.04 -0.04 1.49 1.66 1acaA11 ILE 27 HG13 0.10 -0.02 -0.10 -0.04 1.21 1.14 1acaA11 ILE 27 HG23 0.18 -0.02 -0.09 -0.04 0.93 0.95 1acaA11 ILE 27 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.57 1acaA11 TYR 28 H 0.27 0.73 -0.04 -0.55 8.29 8.70 1acaA11 TYR 28 HA 0.09 -0.05 0.36 -0.75 4.56 4.21 1acaA11 TYR 28 HB2 0.07 -0.02 0.06 -0.04 3.06 3.12 1acaA11 TYR 28 HB3 0.09 0.09 0.10 -0.04 2.98 3.23 1acaA11 TYR 28 HD2 0.09 0.10 -0.08 -0.04 7.15 7.22 1acaA11 TYR 28 HE2 0.29 0.04 -0.20 -0.04 6.85 6.94 1acaA11 SER 29 H 0.22 0.51 -0.16 -0.55 8.46 8.49 1acaA11 SER 29 HA 0.07 -0.04 0.36 -0.75 4.49 4.12 1acaA11 SER 29 HB2 -0.05 0.10 -0.27 -0.04 3.95 3.70 1acaA11 SER 29 HB3 0.10 -0.10 -0.25 -0.04 3.93 3.64 1acaA11 HIS 30 H -0.08 0.54 0.01 -0.55 8.41 8.33 1acaA11 HIS 30 HA -0.06 -0.02 0.41 -0.75 4.63 4.21 1acaA11 HIS 30 HB2 -0.10 0.22 0.15 -0.04 3.26 3.48 1acaA11 HIS 30 HB3 0.36 -0.08 0.08 -0.04 3.20 3.52 1acaA11 HIS 30 HD2 -1.19 0.04 0.02 -0.04 6.97 5.80 1acaA11 HIS 30 HE1 0.09 -0.00 0.01 -0.04 7.75 7.81 1acaA11 TYR 31 H 0.29 0.75 -0.04 -0.55 8.29 8.73 1acaA11 TYR 31 HA -0.66 -0.07 0.31 -0.75 4.56 3.38 1acaA11 TYR 31 HB2 -0.28 0.01 0.03 -0.04 3.06 2.78 1acaA11 TYR 31 HB3 -0.29 0.09 0.16 -0.04 2.98 2.90 1acaA11 TYR 31 HD2 -0.81 -0.00 -0.05 -0.04 7.15 6.24 1acaA11 TYR 31 HE2 -0.16 -0.02 -0.07 -0.04 6.85 6.56 1acaA11 LYS 32 H -0.48 0.82 -0.02 -0.55 8.42 8.18 1acaA11 LYS 32 HA -1.07 -0.08 0.35 -0.75 4.32 2.76 1acaA11 LYS 32 HB2 -1.39 0.23 0.20 -0.04 1.87 0.87 1acaA11 LYS 32 HB3 -3.75 -0.07 -0.04 -0.04 1.79 -2.11 1acaA11 LYS 32 HG2 -1.05 0.01 0.11 -0.04 1.46 0.49 1acaA11 LYS 32 HG3 -2.40 -0.07 -0.07 -0.04 1.46 -1.12 1acaA11 LYS 32 HD2 -1.58 -0.03 -0.03 -0.04 1.69 0.01 1acaA11 LYS 32 HD3 -1.07 -0.05 0.02 -0.04 1.68 0.55 1acaA11 LYS 32 HE2 -0.34 -0.01 -0.03 -0.04 2.99 2.56 1acaA11 LYS 32 HE3 -0.98 -0.01 -0.03 -0.04 2.99 1.94 1acaA11 GLN 33 H -0.56 0.74 -0.03 -0.55 8.47 8.07 1acaA11 GLN 33 HA 0.01 0.14 0.58 -0.75 4.36 4.34 1acaA11 GLN 33 HB2 -0.10 0.14 0.13 -0.04 2.15 2.27 1acaA11 GLN 33 HB3 -0.12 -0.10 -0.11 -0.04 2.02 1.65 1acaA11 GLN 33 HG2 0.35 0.17 -0.16 -0.04 2.40 2.72 1acaA11 GLN 33 HG3 0.03 -0.09 -0.27 -0.04 2.39 2.01 1acaA11 GLN 33 HE21 -0.07 -0.06 -0.24 -0.04 6.97 6.57 1acaA11 GLN 33 HE22 -0.03 0.34 -0.19 -0.04 7.69 7.77 1acaA11 ALA 34 H -0.30 0.71 -0.14 -0.55 8.40 8.12 1acaA11 ALA 34 HA -0.30 0.05 0.61 -0.75 4.34 3.94 1acaA11 ALA 34 HB3 -0.55 -0.03 0.04 -0.04 1.41 0.84 1acaA11 THR 35 H -0.56 0.53 -0.23 -0.55 8.28 7.46 1acaA11 THR 35 HA -0.37 0.05 0.71 -0.75 4.39 4.03 1acaA11 THR 35 HB -0.36 -0.05 -0.06 -0.04 4.32 3.81 1acaA11 THR 35 HG23 -0.52 0.01 -0.09 -0.04 1.22 0.58 1acaA11 VAL 36 H -0.45 0.55 0.17 -0.55 8.24 7.96 1acaA11 VAL 36 HA -0.11 0.04 0.65 -0.75 4.13 3.95 1acaA11 VAL 36 HB -0.18 0.07 -0.03 -0.04 2.12 1.94 1acaA11 VAL 36 HG13 0.22 -0.02 -0.13 -0.04 0.97 1.00 1acaA11 VAL 36 HG23 -0.49 -0.03 0.03 -0.04 0.95 0.41 1acaA11 GLY 37 H -0.07 0.42 0.15 -0.55 8.43 8.38 1acaA11 GLY 37 HA2 0.01 0.10 0.38 -0.51 4.01 4.00 1acaA11 GLY 37 HA3 0.02 0.03 0.77 -0.51 4.01 4.31 1acaA11 ASP 38 H 0.06 0.13 0.10 -0.55 8.40 8.13 1acaA11 ASP 38 HA -0.12 0.18 0.66 -0.75 4.63 4.60 1acaA11 ASP 38 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.69 1acaA11 ASP 38 HB3 -0.10 0.05 -0.12 -0.04 2.70 2.49 1acaA11 ILE 39 H -0.61 0.13 0.20 -0.55 8.25 7.42 1acaA11 ILE 39 HA -1.19 0.07 0.67 -0.75 4.18 2.98 1acaA11 ILE 39 HB -2.93 0.06 -0.01 -0.04 1.89 -1.03 1acaA11 ILE 39 HG12 -0.62 0.00 -0.08 -0.04 1.49 0.75 1acaA11 ILE 39 HG13 -1.18 -0.03 0.04 -0.04 1.21 -0.00 1acaA11 ILE 39 HG23 -0.84 0.00 0.10 -0.04 0.93 0.15 1acaA11 ILE 39 HD13 -1.78 -0.01 -0.01 -0.04 0.88 -0.96 1acaA11 ASN 40 H -0.11 0.14 0.15 -0.55 8.53 8.16 1acaA11 ASN 40 HA 0.00 0.17 0.63 -0.75 4.76 4.80 1acaA11 ASN 40 HB2 0.04 -0.02 0.12 -0.04 2.88 2.99 1acaA11 ASN 40 HB3 0.01 0.06 -0.15 -0.04 2.79 2.67 1acaA11 ASN 40 HD21 0.09 0.33 -0.11 -0.04 7.03 7.31 1acaA11 ASN 40 HD22 0.26 -0.03 0.01 -0.04 7.74 7.93 1acaA11 THR 41 H 0.12 0.02 -0.01 -0.55 8.28 7.87 1acaA11 THR 41 HA 0.17 0.16 0.72 -0.75 4.39 4.69 1acaA11 THR 41 HB 0.40 0.01 0.14 -0.04 4.32 4.83 1acaA11 THR 41 HG23 0.34 -0.02 -0.04 -0.04 1.22 1.46 1acaA11 GLU 42 H 0.04 0.10 0.14 -0.55 8.60 8.33 1acaA11 GLU 42 HA -0.54 0.20 0.72 -0.75 4.29 3.92 1acaA11 GLU 42 HB2 -0.25 0.00 0.04 -0.04 2.09 1.84 1acaA11 GLU 42 HB3 -0.11 0.02 -0.02 -0.04 1.99 1.84 1acaA11 GLU 42 HG2 -0.13 -0.03 -0.01 -0.04 2.34 2.13 1acaA11 GLU 42 HG3 -0.23 -0.01 -0.33 -0.04 2.34 1.73 1acaA11 ARG 43 H -0.79 0.13 0.06 -0.55 8.46 7.31 1acaA11 ARG 43 HA -0.65 0.15 0.69 -0.75 4.34 3.78 1acaA11 ARG 43 HB2 -1.66 0.01 -0.00 -0.04 1.90 0.20 1acaA11 ARG 43 HB3 -0.50 0.02 0.21 -0.04 1.80 1.48 1acaA11 ARG 43 HG2 -0.11 0.05 0.03 -0.04 1.67 1.60 1acaA11 ARG 43 HG3 0.07 -0.05 0.01 -0.04 1.67 1.66 1acaA11 ARG 43 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1acaA11 ARG 43 HD3 -0.10 0.01 0.04 -0.04 3.22 3.13 1acaA11 PRO 44 HA -0.10 0.02 0.21 -0.51 4.44 4.06 1acaA11 PRO 44 HB2 -0.05 0.07 0.09 -0.04 2.28 2.35 1acaA11 PRO 44 HB3 -0.07 -0.09 0.14 -0.04 2.02 1.97 1acaA11 PRO 44 HG2 -0.04 0.05 0.01 -0.04 2.03 2.01 1acaA11 PRO 44 HG3 -0.08 0.04 0.00 -0.04 2.03 1.94 1acaA11 PRO 44 HD2 -0.10 0.17 -0.25 -0.04 3.68 3.46 1acaA11 PRO 44 HD3 -0.26 0.20 -0.48 -0.04 3.65 3.08 1acaA11 GLY 45 H -0.05 -0.01 0.08 -0.55 8.43 7.90 1acaA11 GLY 45 HA2 -0.03 0.25 0.56 -0.51 4.01 4.28 1acaA11 GLY 45 HA3 -0.03 -0.08 0.41 -0.51 4.01 3.80 1acaA11 MET 46 H -0.01 0.06 0.14 -0.55 8.47 8.11 1acaA11 MET 46 HA 0.05 0.29 0.72 -0.75 4.52 4.82 1acaA11 MET 46 HB2 0.03 0.10 0.08 -0.04 2.15 2.32 1acaA11 MET 46 HB3 0.01 0.06 0.08 -0.04 2.03 2.13 1acaA11 MET 46 HG2 -0.01 -0.12 0.24 -0.04 2.63 2.70 1acaA11 MET 46 HG3 0.01 0.03 0.14 -0.04 2.56 2.71 1acaA11 MET 46 HE3 0.01 0.02 0.02 -0.04 2.10 2.12 1acaA11 LEU 47 H -0.02 0.21 0.18 -0.55 8.37 8.19 1acaA11 LEU 47 HA 0.08 0.21 0.64 -0.75 4.35 4.53 1acaA11 LEU 47 HB2 -0.06 -0.01 0.14 -0.04 1.64 1.67 1acaA11 LEU 47 HB3 -0.19 0.03 0.06 -0.04 1.64 1.50 1acaA11 LEU 47 HG 0.00 0.06 0.06 -0.04 1.64 1.72 1acaA11 LEU 47 HD13 0.23 0.02 0.08 -0.04 0.93 1.21 1acaA11 LEU 47 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 1acaA11 ASP 48 H -0.08 -0.05 -0.50 -0.55 8.40 7.22 1acaA11 ASP 48 HA -0.18 0.16 0.22 -0.75 4.63 4.08 1acaA11 ASP 48 HB2 -0.04 0.23 -0.47 -0.04 2.71 2.39 1acaA11 ASP 48 HB3 -0.07 0.02 0.10 -0.04 2.70 2.71 1acaA11 PHE 49 H -0.27 0.30 -1.39 -0.55 8.34 6.42 1acaA11 PHE 49 HA 0.02 -0.02 0.49 -0.75 4.62 4.35 1acaA11 PHE 49 HB2 0.02 -0.05 0.08 -0.04 3.15 3.17 1acaA11 PHE 49 HB3 0.01 0.18 0.06 -0.04 3.06 3.27 1acaA11 PHE 49 HD2 0.01 0.04 -0.17 -0.04 7.28 7.12 1acaA11 PHE 49 HE2 0.01 -0.02 0.03 -0.04 7.38 7.35 1acaA11 PHE 49 HZ 0.01 0.01 0.04 -0.04 7.32 7.34 1acaA11 LYS 50 H -0.84 0.49 -0.23 -0.55 8.42 7.28 1acaA11 LYS 50 HA -0.03 0.05 0.36 -0.75 4.32 3.95 1acaA11 LYS 50 HB2 -0.39 0.00 0.04 -0.04 1.87 1.47 1acaA11 LYS 50 HB3 -0.16 0.05 0.04 -0.04 1.79 1.68 1acaA11 LYS 50 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1acaA11 LYS 50 HG3 -1.02 0.01 0.07 -0.04 1.46 0.48 1acaA11 LYS 50 HD2 -0.21 -0.00 0.02 -0.04 1.69 1.46 1acaA11 LYS 50 HD3 -0.11 0.02 0.01 -0.04 1.68 1.57 1acaA11 LYS 50 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 1acaA11 LYS 50 HE3 0.04 0.01 0.01 -0.04 2.99 3.02 1acaA11 GLY 51 H -0.09 0.17 -1.21 -0.55 8.43 6.74 1acaA11 GLY 51 HA2 -0.02 0.14 0.65 -0.51 4.01 4.27 1acaA11 GLY 51 HA3 -0.04 -0.04 0.26 -0.51 4.01 3.68 1acaA11 LYS 52 H 0.02 0.55 0.21 -0.55 8.42 8.65 1acaA11 LYS 52 HA 0.16 0.09 0.51 -0.75 4.32 4.32 1acaA11 LYS 52 HB2 0.13 -0.16 0.14 -0.04 1.87 1.93 1acaA11 LYS 52 HB3 0.12 0.02 -0.05 -0.04 1.79 1.85 1acaA11 LYS 52 HG2 -0.03 0.26 -0.41 -0.04 1.46 1.24 1acaA11 LYS 52 HG3 -0.03 -0.17 -0.30 -0.04 1.46 0.91 1acaA11 LYS 52 HD2 -0.00 -0.12 -1.02 -0.04 1.69 0.51 1acaA11 LYS 52 HD3 0.06 -0.19 -0.84 -0.04 1.68 0.66 1acaA11 LYS 52 HE2 0.08 0.02 -0.08 -0.04 2.99 2.97 1acaA11 LYS 52 HE3 0.08 -0.13 -0.07 -0.04 2.99 2.82 1acaA11 ALA 53 H 0.19 0.09 0.19 -0.55 8.40 8.33 1acaA11 ALA 53 HA 0.14 -0.00 0.34 -0.75 4.34 4.06 1acaA11 ALA 53 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 1acaA11 LYS 54 H -0.00 0.19 -0.41 -0.55 8.42 7.64 1acaA11 LYS 54 HA -0.01 0.03 0.37 -0.75 4.32 3.96 1acaA11 LYS 54 HB2 -2.50 0.01 -0.03 -0.04 1.87 -0.70 1acaA11 LYS 54 HB3 -0.41 -0.03 -0.03 -0.04 1.79 1.28 1acaA11 LYS 54 HG2 -0.08 -0.11 -0.46 -0.04 1.46 0.77 1acaA11 LYS 54 HG3 -0.33 0.06 -0.04 -0.04 1.46 1.12 1acaA11 LYS 54 HD2 -0.15 -0.12 -0.29 -0.04 1.69 1.09 1acaA11 LYS 54 HD3 -0.09 -0.03 -0.17 -0.04 1.68 1.35 1acaA11 LYS 54 HE2 -0.36 -0.04 -0.01 -0.04 2.99 2.54 1acaA11 LYS 54 HE3 -0.32 -0.08 -0.02 -0.04 2.99 2.53 1acaA11 TRP 55 H 0.19 0.32 -0.14 -0.55 7.97 7.79 1acaA11 TRP 55 HA 0.33 -0.05 0.36 -0.75 4.62 4.51 1acaA11 TRP 55 HB2 0.05 0.27 0.31 -0.04 3.23 3.81 1acaA11 TRP 55 HB3 0.04 -0.18 0.25 -0.04 3.23 3.29 1acaA11 TRP 55 HD1 0.13 -0.06 -0.01 -0.04 7.22 7.24 1acaA11 TRP 55 HE1 -0.05 -0.21 -0.66 -0.04 10.20 9.23 1acaA11 TRP 55 HE3 0.00 -0.02 -0.21 -0.04 7.59 7.33 1acaA11 TRP 55 HZ2 -0.11 0.17 -0.06 -0.04 7.44 7.40 1acaA11 TRP 55 HZ3 -0.03 0.00 -0.08 -0.04 7.13 6.97 1acaA11 TRP 55 HH2 -0.07 0.01 -0.05 -0.04 7.19 7.04 1acaA11 ASP 56 H 0.48 0.58 -0.03 -0.55 8.40 8.88 1acaA11 ASP 56 HA 0.24 -0.01 0.27 -0.75 4.63 4.39 1acaA11 ASP 56 HB2 0.24 0.08 -0.30 -0.04 2.71 2.69 1acaA11 ASP 56 HB3 0.15 -0.00 -0.06 -0.04 2.70 2.75 1acaA11 ALA 57 H 0.15 0.73 -0.09 -0.55 8.40 8.64 1acaA11 ALA 57 HA 0.07 -0.04 0.34 -0.75 4.34 3.95 1acaA11 ALA 57 HB3 0.14 -0.01 0.07 -0.04 1.41 1.57 1acaA11 TRP 58 H 0.28 0.72 -0.11 -0.55 7.97 8.31 1acaA11 TRP 58 HA -0.15 -0.03 0.55 -0.75 4.62 4.23 1acaA11 TRP 58 HB2 0.04 -0.03 0.04 -0.04 3.23 3.23 1acaA11 TRP 58 HB3 -0.07 0.15 0.20 -0.04 3.23 3.47 1acaA11 TRP 58 HD1 -0.22 -0.08 0.10 -0.04 7.22 6.98 1acaA11 TRP 58 HE1 -0.20 0.61 -0.13 -0.04 10.20 10.44 1acaA11 TRP 58 HE3 0.10 0.05 -0.08 -0.04 7.59 7.62 1acaA11 TRP 58 HZ2 -0.14 0.16 -0.74 -0.04 7.44 6.67 1acaA11 TRP 58 HZ3 0.06 -0.04 -0.03 -0.04 7.13 7.08 1acaA11 TRP 58 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 1acaA11 ASN 59 H -0.43 0.93 0.08 -0.55 8.53 8.56 1acaA11 ASN 59 HA -0.83 -0.07 0.41 -0.75 4.76 3.52 1acaA11 ASN 59 HB2 -1.59 0.05 -0.03 -0.04 2.88 1.27 1acaA11 ASN 59 HB3 -0.48 0.11 0.02 -0.04 2.79 2.40 1acaA11 ASN 59 HD21 -0.15 0.03 -0.09 -0.04 7.03 6.78 1acaA11 ASN 59 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.59 1acaA11 GLU 60 H -0.14 0.36 -0.71 -0.55 8.60 7.56 1acaA11 GLU 60 HA -0.09 0.04 0.44 -0.75 4.29 3.93 1acaA11 GLU 60 HB2 -0.03 0.28 0.12 -0.04 2.09 2.42 1acaA11 GLU 60 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.87 1acaA11 GLU 60 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1acaA11 GLU 60 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 1acaA11 LEU 61 H -0.10 0.50 -0.16 -0.55 8.37 8.06 1acaA11 LEU 61 HA -0.06 0.06 0.63 -0.75 4.35 4.23 1acaA11 LEU 61 HB2 0.11 0.13 0.05 -0.04 1.64 1.89 1acaA11 LEU 61 HB3 -0.09 -0.11 0.04 -0.04 1.64 1.43 1acaA11 LEU 61 HG -0.04 0.21 0.17 -0.04 1.64 1.94 1acaA11 LEU 61 HD13 -0.36 -0.01 -0.17 -0.04 0.93 0.34 1acaA11 LEU 61 HD23 -0.10 -0.03 -0.20 -0.04 0.89 0.52 1acaA11 LYS 62 H -0.23 0.35 -0.05 -0.55 8.42 7.93 1acaA11 LYS 62 HA -0.30 0.06 0.41 -0.75 4.32 3.73 1acaA11 LYS 62 HB2 -0.51 -0.02 0.21 -0.04 1.87 1.50 1acaA11 LYS 62 HB3 -0.23 0.11 0.04 -0.04 1.79 1.66 1acaA11 LYS 62 HG2 -0.17 0.05 -0.32 -0.04 1.46 0.98 1acaA11 LYS 62 HG3 -0.29 -0.28 0.14 -0.04 1.46 0.99 1acaA11 LYS 62 HD2 -0.32 0.01 0.09 -0.04 1.69 1.43 1acaA11 LYS 62 HD3 -0.19 0.03 0.02 -0.04 1.68 1.50 1acaA11 LYS 62 HE2 -0.09 -0.02 0.02 -0.04 2.99 2.85 1acaA11 LYS 62 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.78 1acaA11 GLY 63 H -0.10 0.12 -0.44 -0.55 8.43 7.46 1acaA11 GLY 63 HA2 -0.05 0.13 0.73 -0.51 4.01 4.31 1acaA11 GLY 63 HA3 -0.05 -0.06 0.35 -0.51 4.01 3.74 1acaA11 THR 64 H -0.03 0.40 -0.28 -0.55 8.28 7.82 1acaA11 THR 64 HA -0.02 0.06 0.70 -0.75 4.39 4.37 1acaA11 THR 64 HB -0.04 0.20 0.04 -0.04 4.32 4.48 1acaA11 THR 64 HG23 -0.03 -0.04 -0.16 -0.04 1.22 0.95 1acaA11 SER 65 H -0.02 0.12 0.13 -0.55 8.46 8.15 1acaA11 SER 65 HA -0.04 0.19 0.79 -0.75 4.49 4.69 1acaA11 SER 65 HB2 -0.02 -0.12 0.18 -0.04 3.95 3.95 1acaA11 SER 65 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 1acaA11 LYS 66 H -0.07 0.27 0.16 -0.55 8.42 8.22 1acaA11 LYS 66 HA -0.14 0.37 0.21 -0.75 4.32 4.00 1acaA11 LYS 66 HB2 -0.12 -0.20 0.14 -0.04 1.87 1.64 1acaA11 LYS 66 HB3 -0.22 0.35 0.11 -0.04 1.79 1.99 1acaA11 LYS 66 HG2 -0.15 0.22 -0.19 -0.04 1.46 1.30 1acaA11 LYS 66 HG3 -0.09 -0.08 0.08 -0.04 1.46 1.33 1acaA11 LYS 66 HD2 -0.10 0.05 -0.06 -0.04 1.69 1.54 1acaA11 LYS 66 HD3 -0.10 -0.14 0.02 -0.04 1.68 1.42 1acaA11 LYS 66 HE2 -0.22 0.16 -0.03 -0.04 2.99 2.86 1acaA11 LYS 66 HE3 -0.14 -0.08 0.03 -0.04 2.99 2.76 1acaA11 GLU 67 H -0.08 0.08 -0.27 -0.55 8.60 7.78 1acaA11 GLU 67 HA -0.09 0.04 0.46 -0.75 4.29 3.94 1acaA11 GLU 67 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 1acaA11 GLU 67 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.98 1acaA11 GLU 67 HG2 -0.05 0.04 -0.02 -0.04 2.34 2.27 1acaA11 GLU 67 HG3 -0.07 -0.03 -0.04 -0.04 2.34 2.15 1acaA11 ASP 68 H -0.01 0.21 -0.06 -0.55 8.40 7.98 1acaA11 ASP 68 HA 0.05 0.06 0.54 -0.75 4.63 4.54 1acaA11 ASP 68 HB2 0.01 0.12 0.21 -0.04 2.71 3.01 1acaA11 ASP 68 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 1acaA11 ALA 69 H 0.00 0.43 -0.31 -0.55 8.40 7.97 1acaA11 ALA 69 HA 0.16 -0.02 0.35 -0.75 4.34 4.07 1acaA11 ALA 69 HB3 -0.10 0.10 -0.04 -0.04 1.41 1.33 1acaA11 MET 70 H -0.00 0.60 -0.08 -0.55 8.47 8.44 1acaA11 MET 70 HA 0.54 -0.07 0.38 -0.75 4.52 4.61 1acaA11 MET 70 HB2 0.07 0.23 0.24 -0.04 2.15 2.66 1acaA11 MET 70 HB3 0.32 -0.11 0.02 -0.04 2.03 2.22 1acaA11 MET 70 HG2 -1.06 -0.04 0.05 -0.04 2.63 1.54 1acaA11 MET 70 HG3 -0.30 0.28 0.07 -0.04 2.56 2.56 1acaA11 MET 70 HE3 -0.46 0.05 -0.03 -0.04 2.10 1.62 1acaA11 LYS 71 H 0.14 0.55 -0.14 -0.55 8.42 8.41 1acaA11 LYS 71 HA 0.12 0.03 0.37 -0.75 4.32 4.08 1acaA11 LYS 71 HB2 0.10 0.19 0.27 -0.04 1.87 2.40 1acaA11 LYS 71 HB3 0.10 -0.06 0.11 -0.04 1.79 1.91 1acaA11 LYS 71 HG2 0.07 0.06 0.10 -0.04 1.46 1.65 1acaA11 LYS 71 HG3 0.06 -0.04 0.07 -0.04 1.46 1.50 1acaA11 LYS 71 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1acaA11 LYS 71 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.60 1acaA11 LYS 71 HE2 0.07 0.07 0.08 -0.04 2.99 3.16 1acaA11 LYS 71 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1acaA11 ALA 72 H 0.18 0.34 -0.11 -0.55 8.40 8.27 1acaA11 ALA 72 HA 0.01 0.02 0.59 -0.75 4.34 4.21 1acaA11 ALA 72 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 1acaA11 TYR 73 H 0.42 0.62 0.00 -0.55 8.29 8.78 1acaA11 TYR 73 HA 0.39 -0.04 0.36 -0.75 4.56 4.51 1acaA11 TYR 73 HB2 0.43 -0.00 -0.28 -0.04 3.06 3.18 1acaA11 TYR 73 HB3 0.46 0.04 0.16 -0.04 2.98 3.60 1acaA11 TYR 73 HD2 -0.15 -0.01 0.00 -0.04 7.15 6.94 1acaA11 TYR 73 HE2 -0.31 0.00 -0.08 -0.04 6.85 6.42 1acaA11 ILE 74 H 0.32 0.78 -0.16 -0.55 8.25 8.64 1acaA11 ILE 74 HA -0.23 -0.05 0.41 -0.75 4.18 3.56 1acaA11 ILE 74 HB 0.10 0.19 0.10 -0.04 1.89 2.24 1acaA11 ILE 74 HG12 0.25 -0.07 0.03 -0.04 1.49 1.65 1acaA11 ILE 74 HG13 0.54 0.06 0.05 -0.04 1.21 1.82 1acaA11 ILE 74 HG23 0.02 0.00 -0.07 -0.04 0.93 0.85 1acaA11 ILE 74 HD13 0.22 -0.03 -0.23 -0.04 0.88 0.80 1acaA11 ASP 75 H -0.01 0.45 -0.01 -0.55 8.40 8.29 1acaA11 ASP 75 HA -0.07 -0.02 0.39 -0.75 4.63 4.17 1acaA11 ASP 75 HB2 -0.08 0.13 0.27 -0.04 2.71 3.00 1acaA11 ASP 75 HB3 -0.09 -0.06 0.07 -0.04 2.70 2.58 1acaA11 LYS 76 H -0.15 0.77 -0.39 -0.55 8.42 8.10 1acaA11 LYS 76 HA -0.23 -0.04 0.51 -0.75 4.32 3.80 1acaA11 LYS 76 HB2 -0.44 0.05 0.04 -0.04 1.87 1.48 1acaA11 LYS 76 HB3 0.01 0.11 0.10 -0.04 1.79 1.97 1acaA11 LYS 76 HG2 0.08 -0.04 -0.05 -0.04 1.46 1.40 1acaA11 LYS 76 HG3 -0.11 -0.07 0.02 -0.04 1.46 1.26 1acaA11 LYS 76 HD2 -0.45 -0.01 0.03 -0.04 1.69 1.23 1acaA11 LYS 76 HD3 -1.50 0.01 -0.02 -0.04 1.68 0.14 1acaA11 LYS 76 HE2 -0.23 -0.01 0.04 -0.04 2.99 2.75 1acaA11 LYS 76 HE3 -0.14 -0.04 0.04 -0.04 2.99 2.81 1acaA11 VAL 77 H -0.40 0.83 0.16 -0.55 8.24 8.28 1acaA11 VAL 77 HA -0.16 -0.05 0.48 -0.75 4.13 3.64 1acaA11 VAL 77 HB -0.34 0.13 0.23 -0.04 2.12 2.10 1acaA11 VAL 77 HG13 -0.12 -0.02 -0.04 -0.04 0.97 0.75 1acaA11 VAL 77 HG23 -0.80 0.02 -0.08 -0.04 0.95 0.06 1acaA11 GLU 78 H -0.16 0.86 -0.13 -0.55 8.60 8.63 1acaA11 GLU 78 HA -0.06 -0.05 0.31 -0.75 4.29 3.74 1acaA11 GLU 78 HB2 -0.08 0.07 0.05 -0.04 2.09 2.09 1acaA11 GLU 78 HB3 -0.07 0.04 0.04 -0.04 1.99 1.97 1acaA11 GLU 78 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 1acaA11 GLU 78 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1acaA11 GLU 79 H -0.11 0.62 -0.12 -0.55 8.60 8.45 1acaA11 GLU 79 HA -0.06 -0.02 0.45 -0.75 4.29 3.90 1acaA11 GLU 79 HB2 -0.10 0.18 0.30 -0.04 2.09 2.43 1acaA11 GLU 79 HB3 -0.07 -0.10 0.07 -0.04 1.99 1.85 1acaA11 GLU 79 HG2 -0.10 -0.05 0.06 -0.04 2.34 2.21 1acaA11 GLU 79 HG3 -0.14 0.24 0.03 -0.04 2.34 2.43 1acaA11 LEU 80 H -0.03 0.70 0.02 -0.55 8.37 8.51 1acaA11 LEU 80 HA 0.22 -0.08 0.47 -0.75 4.35 4.21 1acaA11 LEU 80 HB2 -0.01 0.19 0.28 -0.04 1.64 2.06 1acaA11 LEU 80 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 1acaA11 LEU 80 HG 0.03 0.10 0.08 -0.04 1.64 1.81 1acaA11 LEU 80 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1acaA11 LEU 80 HD23 0.23 -0.03 0.03 -0.04 0.89 1.08 1acaA11 LYS 81 H 0.00 0.87 -0.07 -0.55 8.42 8.66 1acaA11 LYS 81 HA 0.04 -0.08 0.38 -0.75 4.32 3.90 1acaA11 LYS 81 HB2 -0.02 0.02 0.01 -0.04 1.87 1.84 1acaA11 LYS 81 HB3 -0.02 0.23 0.09 -0.04 1.79 2.05 1acaA11 LYS 81 HG2 0.00 0.10 -0.03 -0.04 1.46 1.49 1acaA11 LYS 81 HG3 0.01 -0.12 0.03 -0.04 1.46 1.34 1acaA11 LYS 81 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.51 1acaA11 LYS 81 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1acaA11 LYS 81 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1acaA11 LYS 81 HE3 -0.00 0.18 -0.03 -0.04 2.99 3.09 1acaA11 LYS 82 H -0.01 0.47 -0.51 -0.55 8.42 7.81 1acaA11 LYS 82 HA -0.03 0.10 0.78 -0.75 4.32 4.42 1acaA11 LYS 82 HB2 -0.05 0.15 0.24 -0.04 1.87 2.17 1acaA11 LYS 82 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.66 1acaA11 LYS 82 HG2 -0.02 -0.01 -0.09 -0.04 1.46 1.29 1acaA11 LYS 82 HG3 -0.03 0.16 -0.01 -0.04 1.46 1.54 1acaA11 LYS 82 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.56 1acaA11 LYS 82 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1acaA11 LYS 82 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1acaA11 LYS 82 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.80 1acaA11 LYS 83 H -0.08 0.75 0.22 -0.55 8.42 8.76 1acaA11 LYS 83 HA -0.26 -0.04 0.39 -0.75 4.32 3.66 1acaA11 LYS 83 HB2 -0.16 0.02 0.24 -0.04 1.87 1.93 1acaA11 LYS 83 HB3 -0.84 -0.07 0.02 -0.04 1.79 0.86 1acaA11 LYS 83 HG2 -0.16 -0.06 0.05 -0.04 1.46 1.25 1acaA11 LYS 83 HG3 -0.11 0.11 0.08 -0.04 1.46 1.50 1acaA11 LYS 83 HD2 0.02 -0.04 -0.63 -0.04 1.69 1.00 1acaA11 LYS 83 HD3 0.08 -0.08 -0.05 -0.04 1.68 1.59 1acaA11 LYS 83 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 1acaA11 LYS 83 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1acaA11 TYR 84 H -0.10 0.62 -0.17 -0.55 8.29 8.09 1acaA11 TYR 84 HA -0.01 0.09 0.69 -0.75 4.56 4.58 1acaA11 TYR 84 HB2 -0.01 0.02 -0.01 -0.04 3.06 3.02 1acaA11 TYR 84 HB3 -0.01 -0.10 -0.03 -0.04 2.98 2.80 1acaA11 TYR 84 HD2 -0.01 0.02 0.05 -0.04 7.15 7.16 1acaA11 TYR 84 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.73 1acaA11 GLY 85 H 0.05 0.19 -0.27 -0.55 8.43 7.85 1acaA11 GLY 85 HA2 -0.00 0.03 0.46 -0.51 4.01 3.99 1acaA11 GLY 85 HA3 0.01 0.10 0.83 -0.51 4.01 4.44 1acaA11 ILE 86 H 0.03 0.70 0.28 -0.55 8.25 8.72 1acaA11 ILE 86 HA 0.02 0.21 0.64 -0.75 4.18 4.30 1acaA11 ILE 86 HB 0.04 0.09 0.05 -0.04 1.89 2.04 1acaA11 ILE 86 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.36 1acaA11 ILE 86 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 1acaA11 ILE 86 HG23 0.08 0.02 -0.18 -0.04 0.93 0.80 1acaA11 ILE 86 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.68