============================================================================= 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 9.308 1.164 -6.810 -99.200 -91.000 HIS 14 0.900 17.863 6.533 2.464 -99.200 -91.000 PHE 26 1.000 15.123 -8.847 -9.171 -99.200 -91.000 TYR 28 0.840 18.879 0.620 -13.803 -99.200 -91.000 HIS 30 0.900 11.738 -6.341 -11.308 -99.200 -91.000 TYR 31 0.840 14.461 3.308 -8.548 -99.200 -91.000 PHE 49 1.000 30.039 -5.016 -13.143 -99.200 -91.000 TRP 55 1.040 20.464 1.221 -21.172 -99.200 -91.000 TRP6 55 1.020 20.139 -0.040 -23.106 -99.200 -91.000 TRP 58 1.040 14.255 -0.012 -17.095 -99.200 -91.000 TRP6 58 1.020 15.012 2.166 -17.443 -99.200 -91.000 TYR 73 0.840 12.681 -1.263 -6.046 -99.200 -91.000 TYR 84 0.840 24.538 -5.744 0.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acaA18 SER 1 HA 0.05 -0.13 0.19 -0.75 4.49 3.85 1acaA18 SER 1 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1acaA18 SER 1 HB3 0.02 0.04 0.08 -0.04 3.93 4.02 1acaA18 GLN 2 H 0.06 0.10 0.07 -0.55 8.47 8.15 1acaA18 GLN 2 HA 0.02 0.22 0.60 -0.75 4.36 4.46 1acaA18 GLN 2 HB2 0.02 0.04 0.16 -0.04 2.15 2.34 1acaA18 GLN 2 HB3 -0.00 0.12 -0.04 -0.04 2.02 2.06 1acaA18 GLN 2 HG2 0.07 -0.26 0.02 -0.04 2.40 2.18 1acaA18 GLN 2 HG3 0.01 0.06 0.05 -0.04 2.39 2.48 1acaA18 GLN 2 HE21 0.21 -0.60 -0.00 -0.04 6.97 6.53 1acaA18 GLN 2 HE22 0.18 0.19 0.03 -0.04 7.69 8.05 1acaA18 ALA 3 H 0.06 0.25 -0.26 -0.55 8.40 7.90 1acaA18 ALA 3 HA 0.09 -0.15 0.23 -0.75 4.34 3.76 1acaA18 ALA 3 HB3 0.05 0.07 0.04 -0.04 1.41 1.53 1acaA18 GLU 4 H 0.13 -0.11 -0.57 -0.55 8.60 7.50 1acaA18 GLU 4 HA 0.08 0.21 0.82 -0.75 4.29 4.65 1acaA18 GLU 4 HB2 0.10 0.19 0.20 -0.04 2.09 2.54 1acaA18 GLU 4 HB3 0.15 -0.02 0.04 -0.04 1.99 2.12 1acaA18 GLU 4 HG2 0.07 -0.01 0.08 -0.04 2.34 2.43 1acaA18 GLU 4 HG3 0.06 0.07 0.06 -0.04 2.34 2.48 1acaA18 PHE 5 H 0.27 0.07 0.08 -0.55 8.34 8.20 1acaA18 PHE 5 HA 0.22 0.15 0.53 -0.75 4.62 4.76 1acaA18 PHE 5 HB2 0.13 0.05 0.05 -0.04 3.15 3.34 1acaA18 PHE 5 HB3 0.05 -0.04 0.14 -0.04 3.06 3.17 1acaA18 PHE 5 HD2 0.10 -0.07 -0.16 -0.04 7.28 7.11 1acaA18 PHE 5 HE2 -0.43 0.05 -0.18 -0.04 7.38 6.77 1acaA18 PHE 5 HZ -0.63 0.18 0.04 -0.04 7.32 6.87 1acaA18 ASP 6 H 0.33 0.02 -0.04 -0.55 8.40 8.16 1acaA18 ASP 6 HA 0.14 0.16 0.30 -0.75 4.63 4.49 1acaA18 ASP 6 HB2 0.11 -0.09 0.02 -0.04 2.71 2.70 1acaA18 ASP 6 HB3 0.11 0.16 -0.01 -0.04 2.70 2.91 1acaA18 LYS 7 H 0.09 -0.09 -0.61 -0.55 8.42 7.26 1acaA18 LYS 7 HA 0.04 0.07 0.24 -0.75 4.32 3.92 1acaA18 LYS 7 HB2 0.04 0.07 -0.10 -0.04 1.87 1.84 1acaA18 LYS 7 HB3 0.05 0.17 -0.23 -0.04 1.79 1.74 1acaA18 LYS 7 HG2 0.02 0.05 -0.04 -0.04 1.46 1.46 1acaA18 LYS 7 HG3 0.01 -0.05 -0.23 -0.04 1.46 1.16 1acaA18 LYS 7 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1acaA18 LYS 7 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 1acaA18 LYS 7 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1acaA18 LYS 7 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1acaA18 ALA 8 H 0.02 0.23 -0.33 -0.55 8.40 7.78 1acaA18 ALA 8 HA -0.05 -0.02 0.38 -0.75 4.34 3.90 1acaA18 ALA 8 HB3 -0.09 0.04 0.16 -0.04 1.41 1.48 1acaA18 ALA 9 H -0.13 0.65 -0.11 -0.55 8.40 8.27 1acaA18 ALA 9 HA -0.10 -0.05 0.31 -0.75 4.34 3.74 1acaA18 ALA 9 HB3 -0.16 -0.01 0.06 -0.04 1.41 1.27 1acaA18 GLU 10 H 0.00 0.36 -0.90 -0.55 8.60 7.52 1acaA18 GLU 10 HA 0.01 0.10 0.72 -0.75 4.29 4.36 1acaA18 GLU 10 HB2 0.11 -0.06 -0.01 -0.04 2.09 2.08 1acaA18 GLU 10 HB3 0.06 0.21 0.16 -0.04 1.99 2.38 1acaA18 GLU 10 HG2 0.08 0.00 0.06 -0.04 2.34 2.44 1acaA18 GLU 10 HG3 0.18 -0.03 -0.19 -0.04 2.34 2.26 1acaA18 GLU 11 H 0.05 0.66 0.22 -0.55 8.60 8.98 1acaA18 GLU 11 HA 0.11 0.01 0.29 -0.75 4.29 3.94 1acaA18 GLU 11 HB2 -0.01 0.06 0.29 -0.04 2.09 2.39 1acaA18 GLU 11 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 1acaA18 GLU 11 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1acaA18 GLU 11 HG3 0.00 0.00 -0.12 -0.04 2.34 2.19 1acaA18 VAL 12 H -0.05 0.69 0.07 -0.55 8.24 8.41 1acaA18 VAL 12 HA -0.04 -0.02 0.33 -0.75 4.13 3.65 1acaA18 VAL 12 HB -0.13 0.09 0.06 -0.04 2.12 2.10 1acaA18 VAL 12 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1acaA18 VAL 12 HG23 -0.10 -0.01 -0.01 -0.04 0.95 0.79 1acaA18 LYS 13 H -0.13 0.20 -0.42 -0.55 8.42 7.52 1acaA18 LYS 13 HA -0.13 -0.03 0.29 -0.75 4.32 3.69 1acaA18 LYS 13 HB2 -0.28 0.18 0.02 -0.04 1.87 1.74 1acaA18 LYS 13 HB3 -0.23 -0.06 0.07 -0.04 1.79 1.53 1acaA18 LYS 13 HG2 -0.21 -0.12 0.01 -0.04 1.46 1.11 1acaA18 LYS 13 HG3 -0.24 0.10 0.03 -0.04 1.46 1.31 1acaA18 LYS 13 HD2 -0.17 -0.03 0.06 -0.04 1.69 1.50 1acaA18 LYS 13 HD3 -0.15 0.01 0.08 -0.04 1.68 1.58 1acaA18 LYS 13 HE2 -0.13 0.01 0.02 -0.04 2.99 2.85 1acaA18 LYS 13 HE3 -0.11 -0.06 0.01 -0.04 2.99 2.79 1acaA18 HIS 14 H -0.02 0.31 -0.92 -0.55 8.41 7.23 1acaA18 HIS 14 HA -0.02 0.07 0.64 -0.75 4.63 4.57 1acaA18 HIS 14 HB2 -0.02 0.09 0.07 -0.04 3.26 3.36 1acaA18 HIS 14 HB3 -0.01 -0.15 0.07 -0.04 3.20 3.07 1acaA18 HIS 14 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1acaA18 HIS 14 HE1 -0.01 -0.09 -0.07 -0.04 7.75 7.53 1acaA18 LEU 15 H 0.01 0.54 -0.11 -0.55 8.37 8.26 1acaA18 LEU 15 HA 0.06 -0.11 0.10 -0.75 4.35 3.65 1acaA18 LEU 15 HB2 -0.02 0.03 -0.05 -0.04 1.64 1.56 1acaA18 LEU 15 HB3 0.10 -0.06 -0.13 -0.04 1.64 1.51 1acaA18 LEU 15 HG 0.01 0.18 0.17 -0.04 1.64 1.96 1acaA18 LEU 15 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 1acaA18 LEU 15 HD23 0.08 -0.01 -0.27 -0.04 0.89 0.65 1acaA18 LYS 16 H 0.06 0.57 0.02 -0.55 8.42 8.51 1acaA18 LYS 16 HA 0.03 0.05 0.34 -0.75 4.32 3.99 1acaA18 LYS 16 HB2 0.05 0.19 0.14 -0.04 1.87 2.21 1acaA18 LYS 16 HB3 0.04 -0.10 0.15 -0.04 1.79 1.83 1acaA18 LYS 16 HG2 0.03 -0.06 0.11 -0.04 1.46 1.50 1acaA18 LYS 16 HG3 0.04 0.00 0.25 -0.04 1.46 1.71 1acaA18 LYS 16 HD2 0.02 -0.06 0.07 -0.04 1.69 1.68 1acaA18 LYS 16 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 1acaA18 LYS 16 HE2 0.02 0.21 0.09 -0.04 2.99 3.28 1acaA18 LYS 16 HE3 0.01 -0.10 0.02 -0.04 2.99 2.88 1acaA18 THR 17 H 0.05 -0.09 -1.20 -0.55 8.28 6.50 1acaA18 THR 17 HA -0.01 0.05 0.59 -0.75 4.39 4.27 1acaA18 THR 17 HB 0.20 -0.01 -0.18 -0.04 4.32 4.28 1acaA18 THR 17 HG23 0.03 -0.03 -0.28 -0.04 1.22 0.89 1acaA18 LYS 18 H -0.07 0.13 0.01 -0.55 8.42 7.93 1acaA18 LYS 18 HA -0.14 0.05 0.33 -0.75 4.32 3.80 1acaA18 LYS 18 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 1acaA18 LYS 18 HB3 -0.06 -0.03 0.15 -0.04 1.79 1.81 1acaA18 LYS 18 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 1acaA18 LYS 18 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1acaA18 LYS 18 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.57 1acaA18 LYS 18 HD3 -0.08 0.23 -0.37 -0.04 1.68 1.41 1acaA18 LYS 18 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1acaA18 LYS 18 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1acaA18 PRO 19 HA -1.38 0.13 0.31 -0.51 4.44 2.98 1acaA18 PRO 19 HB2 -0.19 -0.07 -0.05 -0.04 2.28 1.92 1acaA18 PRO 19 HB3 -0.33 -0.05 0.13 -0.04 2.02 1.72 1acaA18 PRO 19 HG2 -0.20 -0.02 0.05 -0.04 2.03 1.81 1acaA18 PRO 19 HG3 -0.98 0.22 0.12 -0.04 2.03 1.36 1acaA18 PRO 19 HD2 -0.20 -0.01 0.10 -0.04 3.68 3.53 1acaA18 PRO 19 HD3 -0.26 0.21 0.08 -0.04 3.65 3.63 1acaA18 ALA 20 H 0.05 0.12 0.12 -0.55 8.40 8.15 1acaA18 ALA 20 HA 0.03 0.14 0.50 -0.75 4.34 4.26 1acaA18 ALA 20 HB3 0.09 0.01 0.14 -0.04 1.41 1.60 1acaA18 ASP 21 H 0.05 0.22 0.19 -0.55 8.40 8.32 1acaA18 ASP 21 HA -0.05 0.09 0.32 -0.75 4.63 4.23 1acaA18 ASP 21 HB2 0.05 0.01 0.12 -0.04 2.71 2.84 1acaA18 ASP 21 HB3 -0.40 -0.03 0.05 -0.04 2.70 2.28 1acaA18 GLU 22 H 0.00 0.10 -0.31 -0.55 8.60 7.85 1acaA18 GLU 22 HA -0.02 0.08 0.38 -0.75 4.29 3.97 1acaA18 GLU 22 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 1acaA18 GLU 22 HB3 0.02 0.07 -0.00 -0.04 1.99 2.04 1acaA18 GLU 22 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1acaA18 GLU 22 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 1acaA18 GLU 23 H 0.03 0.21 -0.16 -0.55 8.60 8.14 1acaA18 GLU 23 HA 0.08 0.07 0.42 -0.75 4.29 4.11 1acaA18 GLU 23 HB2 0.06 0.05 0.08 -0.04 2.09 2.23 1acaA18 GLU 23 HB3 0.08 0.04 0.05 -0.04 1.99 2.12 1acaA18 GLU 23 HG2 0.04 0.04 0.03 -0.04 2.34 2.42 1acaA18 GLU 23 HG3 0.06 -0.10 0.08 -0.04 2.34 2.33 1acaA18 MET 24 H 0.01 0.49 -0.38 -0.55 8.47 8.04 1acaA18 MET 24 HA 0.03 0.05 0.33 -0.75 4.52 4.17 1acaA18 MET 24 HB2 -0.03 0.08 0.06 -0.04 2.15 2.23 1acaA18 MET 24 HB3 -0.01 -0.03 -0.09 -0.04 2.03 1.85 1acaA18 MET 24 HG2 -0.06 -0.00 -0.15 -0.04 2.63 2.37 1acaA18 MET 24 HG3 -0.06 0.06 -0.59 -0.04 2.56 1.93 1acaA18 MET 24 HE3 -0.04 -0.01 -0.07 -0.04 2.10 1.94 1acaA18 LEU 25 H -0.00 0.83 -0.05 -0.55 8.37 8.60 1acaA18 LEU 25 HA 0.03 -0.10 0.16 -0.75 4.35 3.68 1acaA18 LEU 25 HB2 0.01 0.02 0.31 -0.04 1.64 1.95 1acaA18 LEU 25 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 1acaA18 LEU 25 HG -0.12 -0.04 -0.02 -0.04 1.64 1.41 1acaA18 LEU 25 HD13 -0.18 -0.02 -0.19 -0.04 0.93 0.49 1acaA18 LEU 25 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1acaA18 PHE 26 H 0.18 0.61 -0.28 -0.55 8.34 8.30 1acaA18 PHE 26 HA 0.07 -0.01 0.38 -0.75 4.62 4.31 1acaA18 PHE 26 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 1acaA18 PHE 26 HB3 -0.01 0.11 0.14 -0.04 3.06 3.27 1acaA18 PHE 26 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 1acaA18 PHE 26 HE2 -0.12 0.01 -0.07 -0.04 7.38 7.16 1acaA18 PHE 26 HZ -0.32 -0.04 -0.05 -0.04 7.32 6.86 1acaA18 ILE 27 H 0.19 0.64 -0.10 -0.55 8.25 8.42 1acaA18 ILE 27 HA -0.01 -0.07 0.29 -0.75 4.18 3.64 1acaA18 ILE 27 HB 0.07 -0.02 0.22 -0.04 1.89 2.12 1acaA18 ILE 27 HG12 0.17 -0.01 0.07 -0.04 1.49 1.67 1acaA18 ILE 27 HG13 0.05 -0.07 -0.13 -0.04 1.21 1.03 1acaA18 ILE 27 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.72 1acaA18 ILE 27 HD13 -0.08 0.02 -0.18 -0.04 0.88 0.60 1acaA18 TYR 28 H 0.18 0.60 -0.04 -0.55 8.29 8.47 1acaA18 TYR 28 HA 0.05 -0.05 0.30 -0.75 4.56 4.11 1acaA18 TYR 28 HB2 0.03 -0.02 -0.01 -0.04 3.06 3.01 1acaA18 TYR 28 HB3 0.04 0.08 0.07 -0.04 2.98 3.14 1acaA18 TYR 28 HD2 0.08 0.10 -0.07 -0.04 7.15 7.22 1acaA18 TYR 28 HE2 0.30 0.05 -0.26 -0.04 6.85 6.90 1acaA18 SER 29 H 0.28 0.38 -0.14 -0.55 8.46 8.42 1acaA18 SER 29 HA 0.19 -0.06 0.30 -0.75 4.49 4.16 1acaA18 SER 29 HB2 0.15 0.11 -0.10 -0.04 3.95 4.07 1acaA18 SER 29 HB3 0.20 -0.08 -0.30 -0.04 3.93 3.71 1acaA18 HIS 30 H 0.08 0.35 -0.08 -0.55 8.41 8.22 1acaA18 HIS 30 HA -0.10 -0.06 0.44 -0.75 4.63 4.16 1acaA18 HIS 30 HB2 -0.10 0.27 0.20 -0.04 3.26 3.59 1acaA18 HIS 30 HB3 0.14 -0.01 0.02 -0.04 3.20 3.31 1acaA18 HIS 30 HD2 -0.33 0.06 0.05 -0.04 6.97 6.71 1acaA18 HIS 30 HE1 0.11 -0.03 -0.01 -0.04 7.75 7.78 1acaA18 TYR 31 H 0.11 0.56 -0.04 -0.55 8.29 8.36 1acaA18 TYR 31 HA -0.50 -0.07 0.31 -0.75 4.56 3.54 1acaA18 TYR 31 HB2 -0.16 -0.03 0.01 -0.04 3.06 2.83 1acaA18 TYR 31 HB3 -0.31 0.14 0.10 -0.04 2.98 2.87 1acaA18 TYR 31 HD2 -0.68 -0.03 -0.07 -0.04 7.15 6.33 1acaA18 TYR 31 HE2 -0.17 -0.02 -0.05 -0.04 6.85 6.57 1acaA18 LYS 32 H -0.72 0.71 -0.22 -0.55 8.42 7.64 1acaA18 LYS 32 HA -1.09 -0.05 0.41 -0.75 4.32 2.84 1acaA18 LYS 32 HB2 -2.12 0.21 0.07 -0.04 1.87 -0.01 1acaA18 LYS 32 HB3 -3.68 -0.04 -0.04 -0.04 1.79 -2.01 1acaA18 LYS 32 HG2 -1.02 0.06 -0.02 -0.04 1.46 0.44 1acaA18 LYS 32 HG3 -2.98 -0.07 -0.14 -0.04 1.46 -1.77 1acaA18 LYS 32 HD2 -0.67 -0.01 -0.09 -0.04 1.69 0.87 1acaA18 LYS 32 HD3 -0.20 -0.01 -0.08 -0.04 1.68 1.35 1acaA18 LYS 32 HE2 -1.02 0.01 -0.06 -0.04 2.99 1.88 1acaA18 LYS 32 HE3 -0.37 0.00 -0.04 -0.04 2.99 2.54 1acaA18 GLN 33 H -0.81 0.68 0.10 -0.55 8.47 7.89 1acaA18 GLN 33 HA 0.15 0.24 0.50 -0.75 4.36 4.50 1acaA18 GLN 33 HB2 -0.03 0.07 0.11 -0.04 2.15 2.26 1acaA18 GLN 33 HB3 -0.14 -0.11 -0.02 -0.04 2.02 1.70 1acaA18 GLN 33 HG2 0.21 0.30 -0.16 -0.04 2.40 2.70 1acaA18 GLN 33 HG3 0.02 -0.11 -0.39 -0.04 2.39 1.86 1acaA18 GLN 33 HE21 -0.01 0.61 -0.01 -0.04 6.97 7.52 1acaA18 GLN 33 HE22 -0.04 0.20 -0.14 -0.04 7.69 7.67 1acaA18 ALA 34 H -0.32 0.66 -0.19 -0.55 8.40 8.00 1acaA18 ALA 34 HA -0.38 -0.11 0.37 -0.75 4.34 3.47 1acaA18 ALA 34 HB3 -0.79 -0.03 0.03 -0.04 1.41 0.58 1acaA18 THR 35 H -0.53 0.59 -0.09 -0.55 8.28 7.70 1acaA18 THR 35 HA -0.26 0.02 0.61 -0.75 4.39 4.00 1acaA18 THR 35 HB -0.27 -0.07 0.02 -0.04 4.32 3.96 1acaA18 THR 35 HG23 -0.35 0.01 0.01 -0.04 1.22 0.85 1acaA18 VAL 36 H -0.41 0.43 0.14 -0.55 8.24 7.84 1acaA18 VAL 36 HA -0.07 0.00 0.53 -0.75 4.13 3.84 1acaA18 VAL 36 HB 0.07 -0.04 -0.05 -0.04 2.12 2.06 1acaA18 VAL 36 HG13 0.27 -0.04 -0.09 -0.04 0.97 1.08 1acaA18 VAL 36 HG23 -0.31 -0.03 0.03 -0.04 0.95 0.59 1acaA18 GLY 37 H 0.05 0.23 -0.06 -0.55 8.43 8.10 1acaA18 GLY 37 HA2 0.01 0.09 0.41 -0.51 4.01 4.02 1acaA18 GLY 37 HA3 0.02 -0.00 0.72 -0.51 4.01 4.23 1acaA18 ASP 38 H 0.04 0.12 0.00 -0.55 8.40 8.01 1acaA18 ASP 38 HA -0.18 0.10 0.55 -0.75 4.63 4.35 1acaA18 ASP 38 HB2 -0.06 -0.01 -0.04 -0.04 2.71 2.55 1acaA18 ASP 38 HB3 -0.15 -0.02 -0.00 -0.04 2.70 2.49 1acaA18 ILE 39 H -0.56 0.16 0.12 -0.55 8.25 7.42 1acaA18 ILE 39 HA -0.84 0.12 0.87 -0.75 4.18 3.58 1acaA18 ILE 39 HB -2.97 0.05 -0.10 -0.04 1.89 -1.17 1acaA18 ILE 39 HG12 -0.80 0.01 -0.11 -0.04 1.49 0.56 1acaA18 ILE 39 HG13 -0.98 -0.02 0.01 -0.04 1.21 0.18 1acaA18 ILE 39 HG23 -0.93 -0.00 0.16 -0.04 0.93 0.11 1acaA18 ILE 39 HD13 -1.75 -0.01 0.02 -0.04 0.88 -0.90 1acaA18 ASN 40 H -0.09 0.21 0.07 -0.55 8.53 8.18 1acaA18 ASN 40 HA 0.01 0.18 0.67 -0.75 4.76 4.86 1acaA18 ASN 40 HB2 0.05 0.00 0.09 -0.04 2.88 2.99 1acaA18 ASN 40 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1acaA18 ASN 40 HD21 0.07 -0.01 -0.06 -0.04 7.03 6.99 1acaA18 ASN 40 HD22 0.04 0.07 -0.16 -0.04 7.74 7.64 1acaA18 THR 41 H 0.16 0.07 -0.14 -0.55 8.28 7.82 1acaA18 THR 41 HA 0.21 0.17 0.78 -0.75 4.39 4.80 1acaA18 THR 41 HB 0.43 0.04 0.10 -0.04 4.32 4.85 1acaA18 THR 41 HG23 0.35 -0.03 -0.08 -0.04 1.22 1.42 1acaA18 GLU 42 H 0.08 0.09 0.13 -0.55 8.60 8.35 1acaA18 GLU 42 HA -0.33 0.19 0.71 -0.75 4.29 4.11 1acaA18 GLU 42 HB2 -0.18 0.00 0.05 -0.04 2.09 1.91 1acaA18 GLU 42 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 1acaA18 GLU 42 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.19 1acaA18 GLU 42 HG3 -0.19 0.00 -0.42 -0.04 2.34 1.69 1acaA18 ARG 43 H -0.67 0.13 0.07 -0.55 8.46 7.43 1acaA18 ARG 43 HA -0.78 0.14 0.65 -0.75 4.34 3.60 1acaA18 ARG 43 HB2 -1.63 0.01 0.01 -0.04 1.90 0.25 1acaA18 ARG 43 HB3 -0.53 0.01 0.21 -0.04 1.80 1.45 1acaA18 ARG 43 HG2 -0.20 0.12 -0.07 -0.04 1.67 1.47 1acaA18 ARG 43 HG3 -0.20 -0.07 -0.01 -0.04 1.67 1.35 1acaA18 ARG 43 HD2 -0.18 0.01 0.00 -0.04 3.22 3.01 1acaA18 ARG 43 HD3 -0.13 0.03 0.03 -0.04 3.22 3.11 1acaA18 PRO 44 HA -0.08 0.05 0.24 -0.51 4.44 4.14 1acaA18 PRO 44 HB2 -0.01 -0.24 0.02 -0.04 2.28 2.01 1acaA18 PRO 44 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1acaA18 PRO 44 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 1acaA18 PRO 44 HG3 -0.06 0.07 -0.00 -0.04 2.03 1.99 1acaA18 PRO 44 HD2 -0.12 0.12 -0.48 -0.04 3.68 3.15 1acaA18 PRO 44 HD3 -0.23 0.36 -0.18 -0.04 3.65 3.57 1acaA18 GLY 45 H -0.03 -0.00 0.08 -0.55 8.43 7.94 1acaA18 GLY 45 HA2 -0.03 0.29 0.80 -0.51 4.01 4.56 1acaA18 GLY 45 HA3 -0.02 -0.04 0.37 -0.51 4.01 3.81 1acaA18 MET 46 H -0.01 0.04 0.12 -0.55 8.47 8.08 1acaA18 MET 46 HA -0.01 0.05 0.35 -0.75 4.52 4.15 1acaA18 MET 46 HB2 -0.05 0.05 0.10 -0.04 2.15 2.21 1acaA18 MET 46 HB3 -0.03 0.04 0.17 -0.04 2.03 2.17 1acaA18 MET 46 HG2 0.01 0.01 -0.08 -0.04 2.63 2.53 1acaA18 MET 46 HG3 -0.04 -0.06 0.09 -0.04 2.56 2.51 1acaA18 MET 46 HE3 -0.01 -0.01 0.07 -0.04 2.10 2.10 1acaA18 LEU 47 H -0.01 -0.03 0.08 -0.55 8.37 7.87 1acaA18 LEU 47 HA 0.07 0.20 0.69 -0.75 4.35 4.56 1acaA18 LEU 47 HB2 -0.24 -0.13 0.02 -0.04 1.64 1.24 1acaA18 LEU 47 HB3 0.17 0.01 0.05 -0.04 1.64 1.83 1acaA18 LEU 47 HG -0.14 0.09 -0.01 -0.04 1.64 1.54 1acaA18 LEU 47 HD13 -0.20 -0.02 -0.05 -0.04 0.93 0.62 1acaA18 LEU 47 HD23 -0.96 0.00 -0.00 -0.04 0.89 -0.11 1acaA18 ASP 48 H 0.26 0.20 0.04 -0.55 8.40 8.36 1acaA18 ASP 48 HA 0.11 0.20 0.66 -0.75 4.63 4.84 1acaA18 ASP 48 HB2 0.09 0.06 0.11 -0.04 2.71 2.93 1acaA18 ASP 48 HB3 0.07 -0.01 0.21 -0.04 2.70 2.93 1acaA18 PHE 49 H 0.28 0.80 -0.65 -0.55 8.34 8.22 1acaA18 PHE 49 HA 0.01 0.24 0.57 -0.75 4.62 4.69 1acaA18 PHE 49 HB2 -0.00 0.10 -0.10 -0.04 3.15 3.11 1acaA18 PHE 49 HB3 -0.00 0.00 0.11 -0.04 3.06 3.13 1acaA18 PHE 49 HD2 0.00 -0.11 -0.23 -0.04 7.28 6.90 1acaA18 PHE 49 HE2 0.01 0.04 -0.02 -0.04 7.38 7.36 1acaA18 PHE 49 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1acaA18 LYS 50 H 0.38 0.21 0.09 -0.55 8.42 8.55 1acaA18 LYS 50 HA 0.01 0.07 0.26 -0.75 4.32 3.90 1acaA18 LYS 50 HB2 0.19 -0.00 0.13 -0.04 1.87 2.14 1acaA18 LYS 50 HB3 0.10 -0.01 -0.03 -0.04 1.79 1.81 1acaA18 LYS 50 HG2 0.03 0.02 0.11 -0.04 1.46 1.58 1acaA18 LYS 50 HG3 0.05 0.04 0.03 -0.04 1.46 1.55 1acaA18 LYS 50 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1acaA18 LYS 50 HD3 0.03 -0.01 -0.28 -0.04 1.68 1.39 1acaA18 LYS 50 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 1acaA18 LYS 50 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1acaA18 GLY 51 H 0.08 -0.19 -1.21 -0.55 8.43 6.57 1acaA18 GLY 51 HA2 0.02 0.24 0.90 -0.51 4.01 4.66 1acaA18 GLY 51 HA3 0.02 -0.08 0.29 -0.51 4.01 3.73 1acaA18 LYS 52 H 0.04 -0.10 0.05 -0.55 8.42 7.86 1acaA18 LYS 52 HA 0.10 0.12 0.54 -0.75 4.32 4.33 1acaA18 LYS 52 HB2 0.06 -0.19 0.03 -0.04 1.87 1.73 1acaA18 LYS 52 HB3 0.08 0.04 -0.07 -0.04 1.79 1.80 1acaA18 LYS 52 HG2 -0.06 0.27 -0.32 -0.04 1.46 1.31 1acaA18 LYS 52 HG3 -0.05 -0.18 -0.20 -0.04 1.46 0.99 1acaA18 LYS 52 HD2 0.02 -0.27 -0.59 -0.04 1.69 0.81 1acaA18 LYS 52 HD3 0.08 -0.27 0.12 -0.04 1.68 1.57 1acaA18 LYS 52 HE2 -0.01 0.28 -0.04 -0.04 2.99 3.18 1acaA18 LYS 52 HE3 0.05 0.18 -0.37 -0.04 2.99 2.81 1acaA18 ALA 53 H 0.02 0.08 -0.38 -0.55 8.40 7.57 1acaA18 ALA 53 HA -0.02 0.09 0.29 -0.75 4.34 3.95 1acaA18 ALA 53 HB3 -0.22 0.01 -0.06 -0.04 1.41 1.09 1acaA18 LYS 54 H -0.15 0.10 -0.51 -0.55 8.42 7.32 1acaA18 LYS 54 HA -0.11 0.04 0.31 -0.75 4.32 3.81 1acaA18 LYS 54 HB2 -3.08 0.04 -0.08 -0.04 1.87 -1.30 1acaA18 LYS 54 HB3 -0.64 -0.03 -0.07 -0.04 1.79 1.01 1acaA18 LYS 54 HG2 -0.14 -0.13 -0.59 -0.04 1.46 0.56 1acaA18 LYS 54 HG3 -0.32 0.11 -0.08 -0.04 1.46 1.13 1acaA18 LYS 54 HD2 -0.19 -0.21 -0.26 -0.04 1.69 0.98 1acaA18 LYS 54 HD3 -0.08 0.10 -0.64 -0.04 1.68 1.02 1acaA18 LYS 54 HE2 -0.28 -0.08 -0.05 -0.04 2.99 2.54 1acaA18 LYS 54 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 1acaA18 TRP 55 H 0.11 0.20 -0.18 -0.55 7.97 7.56 1acaA18 TRP 55 HA 0.36 -0.04 0.33 -0.75 4.62 4.52 1acaA18 TRP 55 HB2 0.03 0.19 0.28 -0.04 3.23 3.68 1acaA18 TRP 55 HB3 0.03 -0.11 0.17 -0.04 3.23 3.28 1acaA18 TRP 55 HD1 0.15 -0.04 -0.04 -0.04 7.22 7.25 1acaA18 TRP 55 HE1 -0.01 -0.08 -0.55 -0.04 10.20 9.53 1acaA18 TRP 55 HE3 0.01 -0.01 -0.25 -0.04 7.59 7.30 1acaA18 TRP 55 HZ2 -0.07 0.17 0.00 -0.04 7.44 7.50 1acaA18 TRP 55 HZ3 -0.03 -0.01 -0.08 -0.04 7.13 6.98 1acaA18 TRP 55 HH2 -0.06 0.00 -0.03 -0.04 7.19 7.07 1acaA18 ASP 56 H 0.38 0.62 -0.20 -0.55 8.40 8.65 1acaA18 ASP 56 HA 0.21 0.01 0.31 -0.75 4.63 4.41 1acaA18 ASP 56 HB2 0.20 0.02 -0.25 -0.04 2.71 2.65 1acaA18 ASP 56 HB3 0.13 0.01 -0.03 -0.04 2.70 2.77 1acaA18 ALA 57 H 0.15 0.74 -0.01 -0.55 8.40 8.74 1acaA18 ALA 57 HA 0.12 -0.03 0.35 -0.75 4.34 4.02 1acaA18 ALA 57 HB3 0.17 -0.01 0.09 -0.04 1.41 1.62 1acaA18 TRP 58 H 0.35 0.68 -0.29 -0.55 7.97 8.16 1acaA18 TRP 58 HA -0.05 -0.04 0.64 -0.75 4.62 4.41 1acaA18 TRP 58 HB2 0.16 -0.06 0.01 -0.04 3.23 3.31 1acaA18 TRP 58 HB3 0.04 0.11 0.16 -0.04 3.23 3.50 1acaA18 TRP 58 HD1 -0.17 -0.11 0.11 -0.04 7.22 7.00 1acaA18 TRP 58 HE1 -0.19 0.56 -0.08 -0.04 10.20 10.45 1acaA18 TRP 58 HE3 0.22 0.01 -0.12 -0.04 7.59 7.66 1acaA18 TRP 58 HZ2 -0.15 0.14 -0.56 -0.04 7.44 6.84 1acaA18 TRP 58 HZ3 0.11 -0.03 -0.05 -0.04 7.13 7.11 1acaA18 TRP 58 HH2 -0.05 -0.00 -0.03 -0.04 7.19 7.07 1acaA18 ASN 59 H -0.27 0.95 0.20 -0.55 8.53 8.86 1acaA18 ASN 59 HA -0.80 -0.06 0.39 -0.75 4.76 3.53 1acaA18 ASN 59 HB2 -1.09 0.11 0.08 -0.04 2.88 1.94 1acaA18 ASN 59 HB3 -0.36 0.07 0.04 -0.04 2.79 2.50 1acaA18 ASN 59 HD21 -0.18 0.03 -0.07 -0.04 7.03 6.77 1acaA18 ASN 59 HD22 -0.14 -0.02 -0.01 -0.04 7.74 7.52 1acaA18 GLU 60 H -0.09 0.18 -1.10 -0.55 8.60 7.04 1acaA18 GLU 60 HA -0.08 0.09 0.54 -0.75 4.29 4.09 1acaA18 GLU 60 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 1acaA18 GLU 60 HB3 0.02 0.09 0.05 -0.04 1.99 2.11 1acaA18 GLU 60 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.27 1acaA18 GLU 60 HG3 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1acaA18 LEU 61 H -0.01 0.37 0.07 -0.55 8.37 8.25 1acaA18 LEU 61 HA -0.04 0.03 0.46 -0.75 4.35 4.05 1acaA18 LEU 61 HB2 0.14 0.11 -0.02 -0.04 1.64 1.83 1acaA18 LEU 61 HB3 -0.09 -0.12 0.02 -0.04 1.64 1.41 1acaA18 LEU 61 HG 0.07 0.18 0.25 -0.04 1.64 2.10 1acaA18 LEU 61 HD13 -0.12 -0.00 -0.20 -0.04 0.93 0.57 1acaA18 LEU 61 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 1acaA18 LYS 62 H -0.14 0.44 -0.20 -0.55 8.42 7.96 1acaA18 LYS 62 HA -0.23 0.13 0.33 -0.75 4.32 3.80 1acaA18 LYS 62 HB2 -0.51 -0.05 0.08 -0.04 1.87 1.36 1acaA18 LYS 62 HB3 -0.23 0.12 -0.08 -0.04 1.79 1.56 1acaA18 LYS 62 HG2 -0.19 0.05 -0.16 -0.04 1.46 1.11 1acaA18 LYS 62 HG3 -0.36 -0.35 0.12 -0.04 1.46 0.83 1acaA18 LYS 62 HD2 -0.44 0.04 0.15 -0.04 1.69 1.39 1acaA18 LYS 62 HD3 -0.22 0.05 0.07 -0.04 1.68 1.53 1acaA18 LYS 62 HE2 -0.16 -0.01 0.03 -0.04 2.99 2.81 1acaA18 LYS 62 HE3 -0.26 -0.14 0.08 -0.04 2.99 2.63 1acaA18 GLY 63 H -0.11 0.16 -0.35 -0.55 8.43 7.59 1acaA18 GLY 63 HA2 -0.06 0.07 0.51 -0.51 4.01 4.02 1acaA18 GLY 63 HA3 -0.06 -0.06 0.36 -0.51 4.01 3.74 1acaA18 THR 64 H -0.05 0.41 -0.59 -0.55 8.28 7.51 1acaA18 THR 64 HA -0.04 0.06 0.69 -0.75 4.39 4.34 1acaA18 THR 64 HB -0.06 0.09 -0.07 -0.04 4.32 4.24 1acaA18 THR 64 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.09 1acaA18 SER 65 H -0.05 0.11 0.15 -0.55 8.46 8.12 1acaA18 SER 65 HA -0.05 0.25 0.85 -0.75 4.49 4.78 1acaA18 SER 65 HB2 -0.04 -0.11 0.18 -0.04 3.95 3.94 1acaA18 SER 65 HB3 -0.04 0.02 0.10 -0.04 3.93 3.96 1acaA18 LYS 66 H -0.08 0.29 0.11 -0.55 8.42 8.18 1acaA18 LYS 66 HA -0.16 0.13 0.10 -0.75 4.32 3.63 1acaA18 LYS 66 HB2 -0.12 -0.12 0.13 -0.04 1.87 1.72 1acaA18 LYS 66 HB3 -0.22 0.08 0.06 -0.04 1.79 1.66 1acaA18 LYS 66 HG2 -0.17 0.35 0.03 -0.04 1.46 1.62 1acaA18 LYS 66 HG3 -0.10 -0.11 0.08 -0.04 1.46 1.30 1acaA18 LYS 66 HD2 -0.09 -0.16 0.06 -0.04 1.69 1.46 1acaA18 LYS 66 HD3 -0.15 0.08 0.07 -0.04 1.68 1.65 1acaA18 LYS 66 HE2 -0.07 -0.16 0.02 -0.04 2.99 2.74 1acaA18 LYS 66 HE3 -0.08 -0.06 0.03 -0.04 2.99 2.83 1acaA18 GLU 67 H -0.09 0.09 -0.39 -0.55 8.60 7.65 1acaA18 GLU 67 HA -0.10 0.05 0.42 -0.75 4.29 3.91 1acaA18 GLU 67 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1acaA18 GLU 67 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 1acaA18 GLU 67 HG2 -0.05 0.04 0.02 -0.04 2.34 2.32 1acaA18 GLU 67 HG3 -0.09 0.02 -0.01 -0.04 2.34 2.21 1acaA18 ASP 68 H -0.05 0.42 -0.06 -0.55 8.40 8.17 1acaA18 ASP 68 HA 0.03 0.04 0.56 -0.75 4.63 4.50 1acaA18 ASP 68 HB2 -0.04 0.11 0.20 -0.04 2.71 2.94 1acaA18 ASP 68 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1acaA18 ALA 69 H -0.08 0.29 -0.22 -0.55 8.40 7.84 1acaA18 ALA 69 HA -0.24 0.01 0.36 -0.75 4.34 3.72 1acaA18 ALA 69 HB3 -0.17 0.14 0.10 -0.04 1.41 1.43 1acaA18 MET 70 H -0.05 0.44 -0.28 -0.55 8.47 8.04 1acaA18 MET 70 HA 0.50 -0.05 0.35 -0.75 4.52 4.57 1acaA18 MET 70 HB2 0.02 0.19 0.19 -0.04 2.15 2.51 1acaA18 MET 70 HB3 0.17 -0.12 -0.02 -0.04 2.03 2.02 1acaA18 MET 70 HG2 -0.84 -0.08 0.01 -0.04 2.63 1.69 1acaA18 MET 70 HG3 -0.35 0.33 0.07 -0.04 2.56 2.57 1acaA18 MET 70 HE3 -0.42 0.02 -0.08 -0.04 2.10 1.59 1acaA18 LYS 71 H 0.10 0.58 -0.04 -0.55 8.42 8.51 1acaA18 LYS 71 HA 0.11 -0.03 0.38 -0.75 4.32 4.03 1acaA18 LYS 71 HB2 0.11 0.32 0.25 -0.04 1.87 2.51 1acaA18 LYS 71 HB3 0.10 -0.03 0.03 -0.04 1.79 1.85 1acaA18 LYS 71 HG2 0.05 -0.05 0.08 -0.04 1.46 1.50 1acaA18 LYS 71 HG3 0.05 0.20 0.12 -0.04 1.46 1.79 1acaA18 LYS 71 HD2 0.05 -0.02 0.09 -0.04 1.69 1.77 1acaA18 LYS 71 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1acaA18 LYS 71 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1acaA18 LYS 71 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 1acaA18 ALA 72 H 0.25 0.36 -0.22 -0.55 8.40 8.24 1acaA18 ALA 72 HA 0.13 0.06 0.74 -0.75 4.34 4.51 1acaA18 ALA 72 HB3 0.26 0.02 0.05 -0.04 1.41 1.69 1acaA18 TYR 73 H 0.38 0.53 0.01 -0.55 8.29 8.65 1acaA18 TYR 73 HA 0.04 0.00 0.34 -0.75 4.56 4.19 1acaA18 TYR 73 HB2 0.35 0.11 -0.12 -0.04 3.06 3.36 1acaA18 TYR 73 HB3 0.43 -0.11 0.20 -0.04 2.98 3.45 1acaA18 TYR 73 HD2 -0.11 -0.01 -0.07 -0.04 7.15 6.92 1acaA18 TYR 73 HE2 -0.37 -0.02 -0.11 -0.04 6.85 6.30 1acaA18 ILE 74 H 0.33 0.68 -0.06 -0.55 8.25 8.64 1acaA18 ILE 74 HA -0.14 -0.02 0.37 -0.75 4.18 3.64 1acaA18 ILE 74 HB 0.12 0.08 0.04 -0.04 1.89 2.09 1acaA18 ILE 74 HG12 0.23 0.02 -0.25 -0.04 1.49 1.45 1acaA18 ILE 74 HG13 0.48 -0.00 0.04 -0.04 1.21 1.69 1acaA18 ILE 74 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 1acaA18 ILE 74 HD13 0.19 -0.00 -0.17 -0.04 0.88 0.86 1acaA18 ASP 75 H 0.05 0.27 -0.19 -0.55 8.40 7.98 1acaA18 ASP 75 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 1acaA18 ASP 75 HB2 0.05 0.13 0.26 -0.04 2.71 3.11 1acaA18 ASP 75 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 1acaA18 LYS 76 H 0.01 0.77 -0.22 -0.55 8.42 8.43 1acaA18 LYS 76 HA -0.01 -0.06 0.41 -0.75 4.32 3.91 1acaA18 LYS 76 HB2 0.38 -0.09 0.06 -0.04 1.87 2.18 1acaA18 LYS 76 HB3 0.29 0.25 0.06 -0.04 1.79 2.35 1acaA18 LYS 76 HG2 -0.18 0.09 -0.16 -0.04 1.46 1.17 1acaA18 LYS 76 HG3 0.23 -0.08 -0.08 -0.04 1.46 1.50 1acaA18 LYS 76 HD2 -0.33 0.16 0.18 -0.04 1.69 1.66 1acaA18 LYS 76 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1acaA18 LYS 76 HE2 -0.36 -0.03 -0.33 -0.04 2.99 2.24 1acaA18 LYS 76 HE3 -0.07 -0.09 0.01 -0.04 2.99 2.80 1acaA18 VAL 77 H -0.28 0.70 -0.11 -0.55 8.24 8.00 1acaA18 VAL 77 HA -0.16 -0.02 0.57 -0.75 4.13 3.77 1acaA18 VAL 77 HB -0.32 0.18 0.27 -0.04 2.12 2.21 1acaA18 VAL 77 HG13 -0.13 -0.04 -0.01 -0.04 0.97 0.75 1acaA18 VAL 77 HG23 -0.89 0.02 -0.07 -0.04 0.95 -0.02 1acaA18 GLU 78 H -0.10 0.70 0.02 -0.55 8.60 8.67 1acaA18 GLU 78 HA -0.04 -0.05 0.36 -0.75 4.29 3.81 1acaA18 GLU 78 HB2 -0.04 0.04 0.19 -0.04 2.09 2.24 1acaA18 GLU 78 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 1acaA18 GLU 78 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 1acaA18 GLU 78 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1acaA18 GLU 79 H -0.04 0.67 -0.25 -0.55 8.60 8.43 1acaA18 GLU 79 HA -0.03 -0.00 0.44 -0.75 4.29 3.94 1acaA18 GLU 79 HB2 -0.02 0.25 0.24 -0.04 2.09 2.53 1acaA18 GLU 79 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.90 1acaA18 GLU 79 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.25 1acaA18 GLU 79 HG3 -0.05 0.13 -0.01 -0.04 2.34 2.37 1acaA18 LEU 80 H 0.01 0.52 0.01 -0.55 8.37 8.37 1acaA18 LEU 80 HA 0.22 -0.08 0.45 -0.75 4.35 4.19 1acaA18 LEU 80 HB2 0.02 0.17 0.24 -0.04 1.64 2.03 1acaA18 LEU 80 HB3 0.15 -0.03 0.04 -0.04 1.64 1.75 1acaA18 LEU 80 HG 0.05 0.21 0.18 -0.04 1.64 2.04 1acaA18 LEU 80 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1acaA18 LEU 80 HD23 0.24 -0.03 0.04 -0.04 0.89 1.09 1acaA18 LYS 81 H 0.00 0.72 -0.28 -0.55 8.42 8.31 1acaA18 LYS 81 HA 0.03 -0.15 0.41 -0.75 4.32 3.85 1acaA18 LYS 81 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1acaA18 LYS 81 HB3 -0.02 0.28 0.15 -0.04 1.79 2.16 1acaA18 LYS 81 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.32 1acaA18 LYS 81 HG3 -0.00 -0.12 0.08 -0.04 1.46 1.38 1acaA18 LYS 81 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1acaA18 LYS 81 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1acaA18 LYS 81 HE2 -0.02 0.04 0.00 -0.04 2.99 2.98 1acaA18 LYS 81 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1acaA18 LYS 82 H -0.02 0.48 -0.30 -0.55 8.42 8.02 1acaA18 LYS 82 HA -0.04 0.03 0.46 -0.75 4.32 4.01 1acaA18 LYS 82 HB2 -0.06 0.12 0.25 -0.04 1.87 2.14 1acaA18 LYS 82 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.65 1acaA18 LYS 82 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1acaA18 LYS 82 HG3 -0.03 0.29 0.15 -0.04 1.46 1.83 1acaA18 LYS 82 HD2 -0.04 -0.04 0.04 -0.04 1.69 1.62 1acaA18 LYS 82 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1acaA18 LYS 82 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.83 1acaA18 LYS 82 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1acaA18 LYS 83 H -0.10 0.58 0.09 -0.55 8.42 8.43 1acaA18 LYS 83 HA -0.31 -0.01 0.40 -0.75 4.32 3.65 1acaA18 LYS 83 HB2 -0.27 -0.04 0.20 -0.04 1.87 1.72 1acaA18 LYS 83 HB3 -0.95 -0.06 0.00 -0.04 1.79 0.74 1acaA18 LYS 83 HG2 -0.15 -0.04 0.01 -0.04 1.46 1.25 1acaA18 LYS 83 HG3 -0.10 0.13 0.02 -0.04 1.46 1.46 1acaA18 LYS 83 HD2 0.04 -0.07 -0.60 -0.04 1.69 1.02 1acaA18 LYS 83 HD3 0.15 -0.07 -0.05 -0.04 1.68 1.67 1acaA18 LYS 83 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1acaA18 LYS 83 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1acaA18 TYR 84 H -0.16 0.61 0.01 -0.55 8.29 8.20 1acaA18 TYR 84 HA -0.01 0.12 0.79 -0.75 4.56 4.71 1acaA18 TYR 84 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.01 1acaA18 TYR 84 HB3 -0.00 -0.07 -0.05 -0.04 2.98 2.82 1acaA18 TYR 84 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1acaA18 TYR 84 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.73 1acaA18 GLY 85 H 0.07 0.12 0.05 -0.55 8.43 8.13 1acaA18 GLY 85 HA2 0.01 0.12 0.48 -0.51 4.01 4.11 1acaA18 GLY 85 HA3 0.02 0.19 0.90 -0.51 4.01 4.61 1acaA18 ILE 86 H 0.03 0.12 0.11 -0.55 8.25 7.96 1acaA18 ILE 86 HA 0.05 0.24 0.32 -0.75 4.18 4.03 1acaA18 ILE 86 HB 0.06 0.19 -0.21 -0.04 1.89 1.88 1acaA18 ILE 86 HG12 -0.00 -0.05 0.00 -0.04 1.49 1.39 1acaA18 ILE 86 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 1acaA18 ILE 86 HG23 0.02 -0.03 0.02 -0.04 0.93 0.90 1acaA18 ILE 86 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.79