============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 1 0.900 22.957 -11.824 -17.639 -99.200 -91.000 PHE 3 1.000 23.920 -9.595 -6.999 -99.200 -91.000 PHE 4 1.000 18.125 -13.210 -10.561 -99.200 -91.000 TRP 13 1.040 29.282 -23.688 -1.890 -99.200 -91.000 TRP6 13 1.020 28.790 -22.730 0.204 -99.200 -91.000 TYR 26 0.840 32.061 -41.776 10.474 -99.200 -91.000 HIS 40 0.900 39.229 -28.298 13.150 -99.200 -91.000 HIS 50 0.900 33.060 -21.085 1.224 -99.200 -91.000 PHE 82 1.000 25.238 -17.529 -0.032 -99.200 -91.000 HIS 85 0.900 18.909 -21.654 3.153 -99.200 -91.000 TRP 86 1.040 28.665 -20.779 4.694 -99.200 -91.000 TRP6 86 1.020 30.061 -18.931 5.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj3A18 HIS 10 H 0.18 0.18 0.13 -0.55 8.41 8.35 1aj3A18 HIS 10 HA 0.13 0.01 0.22 -0.75 4.63 4.23 1aj3A18 HIS 10 HB2 0.04 0.06 0.06 -0.04 3.26 3.38 1aj3A18 HIS 10 HB3 0.05 -0.01 0.07 -0.04 3.20 3.27 1aj3A18 HIS 10 HD2 0.02 -0.05 0.02 -0.04 6.97 6.92 1aj3A18 HIS 10 HE1 0.00 0.04 -0.05 -0.04 7.75 7.70 1aj3A18 GLN 11 H 0.01 0.16 0.11 -0.55 8.47 8.21 1aj3A18 GLN 11 HA -0.31 0.12 0.46 -0.75 4.36 3.87 1aj3A18 GLN 11 HB2 -0.01 0.00 0.14 -0.04 2.15 2.24 1aj3A18 GLN 11 HB3 -0.04 0.06 0.01 -0.04 2.02 2.00 1aj3A18 GLN 11 HG2 -0.04 0.06 0.04 -0.04 2.40 2.42 1aj3A18 GLN 11 HG3 -0.10 0.04 0.05 -0.04 2.39 2.34 1aj3A18 GLN 11 HE21 0.28 0.04 -0.03 -0.04 6.97 7.22 1aj3A18 GLN 11 HE22 0.04 0.04 0.03 -0.04 7.69 7.76 1aj3A18 PHE 12 H 0.18 0.12 -0.21 -0.55 8.34 7.88 1aj3A18 PHE 12 HA -0.02 0.11 0.36 -0.75 4.62 4.31 1aj3A18 PHE 12 HB2 -0.00 0.05 0.05 -0.04 3.15 3.21 1aj3A18 PHE 12 HB3 0.03 -0.02 0.03 -0.04 3.06 3.05 1aj3A18 PHE 12 HD2 -0.05 0.00 -0.11 -0.04 7.28 7.08 1aj3A18 PHE 12 HE2 -0.09 0.12 0.03 -0.04 7.38 7.39 1aj3A18 PHE 12 HZ -0.05 0.03 -0.08 -0.04 7.32 7.18 1aj3A18 PHE 13 H 0.33 0.13 -0.29 -0.55 8.34 7.95 1aj3A18 PHE 13 HA -0.03 0.03 0.32 -0.75 4.62 4.18 1aj3A18 PHE 13 HB2 0.13 -0.02 0.10 -0.04 3.15 3.33 1aj3A18 PHE 13 HB3 0.06 0.09 0.03 -0.04 3.06 3.19 1aj3A18 PHE 13 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.22 1aj3A18 PHE 13 HE2 0.04 0.01 -0.01 -0.04 7.38 7.37 1aj3A18 PHE 13 HZ 0.03 0.01 -0.02 -0.04 7.32 7.31 1aj3A18 ARG 14 H 0.07 0.30 -0.27 -0.55 8.46 8.00 1aj3A18 ARG 14 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1aj3A18 ARG 14 HB2 -0.08 0.00 0.11 -0.04 1.90 1.88 1aj3A18 ARG 14 HB3 -0.10 0.13 0.20 -0.04 1.80 1.98 1aj3A18 ARG 14 HG2 -0.04 -0.04 -0.12 -0.04 1.67 1.43 1aj3A18 ARG 14 HG3 -0.04 0.00 0.01 -0.04 1.67 1.60 1aj3A18 ARG 14 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1aj3A18 ARG 14 HD3 -0.09 -0.03 0.02 -0.04 3.22 3.08 1aj3A18 ASP 15 H -0.12 0.65 -0.04 -0.55 8.40 8.35 1aj3A18 ASP 15 HA -0.12 -0.00 0.37 -0.75 4.63 4.13 1aj3A18 ASP 15 HB2 -0.32 0.06 0.16 -0.04 2.71 2.57 1aj3A18 ASP 15 HB3 -0.16 -0.01 0.05 -0.04 2.70 2.53 1aj3A18 MET 16 H -0.43 0.72 -0.12 -0.55 8.47 8.09 1aj3A18 MET 16 HA -0.26 -0.02 0.38 -0.75 4.52 3.87 1aj3A18 MET 16 HB2 -0.57 0.12 0.16 -0.04 2.15 1.82 1aj3A18 MET 16 HB3 -0.31 -0.01 0.01 -0.04 2.03 1.68 1aj3A18 MET 16 HG2 -0.33 -0.02 0.04 -0.04 2.63 2.27 1aj3A18 MET 16 HG3 -0.63 -0.03 -0.03 -0.04 2.56 1.83 1aj3A18 MET 16 HE3 -0.08 0.01 -0.09 -0.04 2.10 1.89 1aj3A18 ASP 17 H -0.08 0.67 -0.02 -0.55 8.40 8.42 1aj3A18 ASP 17 HA -0.05 -0.03 0.39 -0.75 4.63 4.18 1aj3A18 ASP 17 HB2 0.02 0.09 0.13 -0.04 2.71 2.91 1aj3A18 ASP 17 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 1aj3A18 ASP 18 H -0.07 0.72 -0.10 -0.55 8.40 8.41 1aj3A18 ASP 18 HA -0.02 -0.03 0.37 -0.75 4.63 4.20 1aj3A18 ASP 18 HB2 -0.07 0.13 0.19 -0.04 2.71 2.92 1aj3A18 ASP 18 HB3 -0.07 -0.01 -0.00 -0.04 2.70 2.58 1aj3A18 GLU 19 H -0.13 0.61 -0.16 -0.55 8.60 8.37 1aj3A18 GLU 19 HA -0.06 0.01 0.48 -0.75 4.29 3.96 1aj3A18 GLU 19 HB2 -0.35 0.05 0.21 -0.04 2.09 1.95 1aj3A18 GLU 19 HB3 -0.11 -0.05 0.06 -0.04 1.99 1.84 1aj3A18 GLU 19 HG2 -0.12 0.16 0.12 -0.04 2.34 2.45 1aj3A18 GLU 19 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.17 1aj3A18 GLU 20 H -0.30 0.75 0.13 -0.55 8.60 8.63 1aj3A18 GLU 20 HA -0.41 -0.04 0.38 -0.75 4.29 3.47 1aj3A18 GLU 20 HB2 -0.16 0.11 0.18 -0.04 2.09 2.18 1aj3A18 GLU 20 HB3 -0.11 -0.02 -0.01 -0.04 1.99 1.81 1aj3A18 GLU 20 HG2 -0.28 -0.02 0.04 -0.04 2.34 2.05 1aj3A18 GLU 20 HG3 -0.13 -0.04 -0.01 -0.04 2.34 2.12 1aj3A18 SER 21 H -0.07 0.70 -0.41 -0.55 8.46 8.14 1aj3A18 SER 21 HA -0.03 -0.03 0.46 -0.75 4.49 4.14 1aj3A18 SER 21 HB2 -0.01 0.09 0.08 -0.04 3.95 4.06 1aj3A18 SER 21 HB3 0.02 0.12 0.12 -0.04 3.93 4.15 1aj3A18 TRP 22 H 0.12 0.62 0.06 -0.55 7.97 8.23 1aj3A18 TRP 22 HA -0.04 -0.05 0.38 -0.75 4.62 4.14 1aj3A18 TRP 22 HB2 -0.09 -0.01 0.15 -0.04 3.23 3.25 1aj3A18 TRP 22 HB3 -0.15 0.14 0.29 -0.04 3.23 3.46 1aj3A18 TRP 22 HD1 -0.01 -0.01 0.00 -0.04 7.22 7.16 1aj3A18 TRP 22 HE1 0.15 0.01 -0.04 -0.04 10.20 10.28 1aj3A18 TRP 22 HE3 -0.11 0.06 -0.07 -0.04 7.59 7.43 1aj3A18 TRP 22 HZ2 0.47 0.02 -0.04 -0.04 7.44 7.84 1aj3A18 TRP 22 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.03 1aj3A18 TRP 22 HH2 -0.15 0.01 -0.03 -0.04 7.19 6.98 1aj3A18 ILE 23 H 0.08 0.65 -0.25 -0.55 8.25 8.19 1aj3A18 ILE 23 HA -0.58 -0.02 0.35 -0.75 4.18 3.18 1aj3A18 ILE 23 HB -0.05 0.33 0.20 -0.04 1.89 2.33 1aj3A18 ILE 23 HG12 0.16 0.04 -0.00 -0.04 1.49 1.64 1aj3A18 ILE 23 HG13 -0.16 -0.05 0.03 -0.04 1.21 0.99 1aj3A18 ILE 23 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.88 1aj3A18 ILE 23 HD13 0.59 -0.02 -0.01 -0.04 0.88 1.40 1aj3A18 LYS 24 H -0.09 0.41 -0.07 -0.55 8.42 8.12 1aj3A18 LYS 24 HA -0.08 -0.02 0.41 -0.75 4.32 3.88 1aj3A18 LYS 24 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.92 1aj3A18 LYS 24 HB3 -0.05 0.18 0.21 -0.04 1.79 2.09 1aj3A18 LYS 24 HG2 -0.05 0.01 -0.27 -0.04 1.46 1.10 1aj3A18 LYS 24 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1aj3A18 LYS 24 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1aj3A18 LYS 24 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1aj3A18 LYS 24 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1aj3A18 LYS 24 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1aj3A18 GLU 25 H -0.15 0.60 -0.11 -0.55 8.60 8.39 1aj3A18 GLU 25 HA -0.09 -0.03 0.38 -0.75 4.29 3.80 1aj3A18 GLU 25 HB2 -0.14 0.11 0.17 -0.04 2.09 2.19 1aj3A18 GLU 25 HB3 -0.09 -0.04 -0.01 -0.04 1.99 1.81 1aj3A18 GLU 25 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1aj3A18 GLU 25 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.26 1aj3A18 LYS 26 H -0.54 0.73 -0.21 -0.55 8.42 7.84 1aj3A18 LYS 26 HA -0.28 -0.01 0.45 -0.75 4.32 3.73 1aj3A18 LYS 26 HB2 -1.00 -0.06 0.07 -0.04 1.87 0.84 1aj3A18 LYS 26 HB3 -0.94 0.25 0.26 -0.04 1.79 1.32 1aj3A18 LYS 26 HG2 -0.24 -0.04 -0.02 -0.04 1.46 1.12 1aj3A18 LYS 26 HG3 -0.19 0.02 -0.25 -0.04 1.46 1.00 1aj3A18 LYS 26 HD2 -0.01 0.00 -0.13 -0.04 1.69 1.50 1aj3A18 LYS 26 HD3 -0.09 -0.07 -0.03 -0.04 1.68 1.45 1aj3A18 LYS 26 HE2 0.13 0.01 -0.04 -0.04 2.99 3.05 1aj3A18 LYS 26 HE3 0.13 -0.00 -0.02 -0.04 2.99 3.06 1aj3A18 LYS 27 H -0.21 0.55 0.06 -0.55 8.42 8.26 1aj3A18 LYS 27 HA -0.08 0.00 0.39 -0.75 4.32 3.88 1aj3A18 LYS 27 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.82 1aj3A18 LYS 27 HB3 -0.09 0.03 0.15 -0.04 1.79 1.84 1aj3A18 LYS 27 HG2 -0.07 -0.05 0.13 -0.04 1.46 1.43 1aj3A18 LYS 27 HG3 -0.08 0.09 0.03 -0.04 1.46 1.47 1aj3A18 LYS 27 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.54 1aj3A18 LYS 27 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 1aj3A18 LYS 27 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.80 1aj3A18 LYS 27 HE3 -0.04 0.04 -0.41 -0.04 2.99 2.53 1aj3A18 LEU 28 H -0.10 0.45 -0.40 -0.55 8.37 7.77 1aj3A18 LEU 28 HA -0.04 0.01 0.46 -0.75 4.35 4.03 1aj3A18 LEU 28 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1aj3A18 LEU 28 HB3 -0.05 0.14 0.08 -0.04 1.64 1.77 1aj3A18 LEU 28 HG -0.02 -0.04 0.06 -0.04 1.64 1.59 1aj3A18 LEU 28 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1aj3A18 LEU 28 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1aj3A18 LEU 29 H -0.08 0.49 -0.14 -0.55 8.37 8.10 1aj3A18 LEU 29 HA -0.02 -0.03 0.42 -0.75 4.35 3.97 1aj3A18 LEU 29 HB2 -0.04 0.09 0.18 -0.04 1.64 1.83 1aj3A18 LEU 29 HB3 -0.04 0.11 0.20 -0.04 1.64 1.87 1aj3A18 LEU 29 HG 0.01 -0.03 -0.08 -0.04 1.64 1.51 1aj3A18 LEU 29 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1aj3A18 LEU 29 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1aj3A18 VAL 30 H -0.04 0.55 -0.14 -0.55 8.24 8.06 1aj3A18 VAL 30 HA 0.00 0.10 0.27 -0.75 4.13 3.75 1aj3A18 VAL 30 HB -0.02 0.07 0.06 -0.04 2.12 2.19 1aj3A18 VAL 30 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1aj3A18 VAL 30 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1aj3A18 SER 31 H -0.02 0.40 -0.23 -0.55 8.46 8.06 1aj3A18 SER 31 HA 0.01 -0.02 0.31 -0.75 4.49 4.04 1aj3A18 SER 31 HB2 -0.01 0.14 0.09 -0.04 3.95 4.12 1aj3A18 SER 31 HB3 -0.00 -0.08 0.07 -0.04 3.93 3.87 1aj3A18 SER 32 H -0.00 0.34 -0.57 -0.55 8.46 7.67 1aj3A18 SER 32 HA 0.00 0.02 0.61 -0.75 4.49 4.37 1aj3A18 SER 32 HB2 0.00 0.10 0.15 -0.04 3.95 4.16 1aj3A18 SER 32 HB3 -0.00 -0.10 0.04 -0.04 3.93 3.83 1aj3A18 GLU 33 H 0.01 0.72 0.06 -0.55 8.60 8.84 1aj3A18 GLU 33 HA 0.01 0.04 0.73 -0.75 4.29 4.32 1aj3A18 GLU 33 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1aj3A18 GLU 33 HB3 0.02 0.02 0.18 -0.04 1.99 2.18 1aj3A18 GLU 33 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.25 1aj3A18 GLU 33 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.27 1aj3A18 ASP 34 H 0.05 0.21 -0.46 -0.55 8.40 7.65 1aj3A18 ASP 34 HA 0.06 0.13 0.47 -0.75 4.63 4.53 1aj3A18 ASP 34 HB2 0.18 -0.05 -0.05 -0.04 2.71 2.75 1aj3A18 ASP 34 HB3 0.07 0.08 0.02 -0.04 2.70 2.83 1aj3A18 TYR 35 H 0.13 -0.09 0.02 -0.55 8.29 7.79 1aj3A18 TYR 35 HA 0.00 0.13 0.26 -0.75 4.56 4.20 1aj3A18 TYR 35 HB2 0.00 -0.04 0.02 -0.04 3.06 3.01 1aj3A18 TYR 35 HB3 -0.00 0.25 -0.29 -0.04 2.98 2.89 1aj3A18 TYR 35 HD2 -0.00 -0.08 -0.17 -0.04 7.15 6.85 1aj3A18 TYR 35 HE2 -0.00 -0.09 -0.01 -0.04 6.85 6.70 1aj3A18 GLY 36 H -0.31 0.01 0.12 -0.55 8.43 7.71 1aj3A18 GLY 36 HA2 -0.32 0.08 0.36 -0.51 4.01 3.62 1aj3A18 GLY 36 HA3 -0.25 0.06 0.52 -0.51 4.01 3.83 1aj3A18 ARG 37 H -0.21 0.18 0.20 -0.55 8.46 8.08 1aj3A18 ARG 37 HA -0.20 0.15 0.76 -0.75 4.34 4.29 1aj3A18 ARG 37 HB2 -0.10 0.06 0.17 -0.04 1.90 1.99 1aj3A18 ARG 37 HB3 -0.06 -0.15 0.12 -0.04 1.80 1.66 1aj3A18 ARG 37 HG2 -0.07 0.08 0.06 -0.04 1.67 1.69 1aj3A18 ARG 37 HG3 -0.04 0.05 0.05 -0.04 1.67 1.68 1aj3A18 ARG 37 HD2 -0.02 0.07 0.03 -0.04 3.22 3.27 1aj3A18 ARG 37 HD3 -0.02 -0.24 -0.06 -0.04 3.22 2.86 1aj3A18 ASP 38 H -0.01 0.26 0.16 -0.55 8.40 8.26 1aj3A18 ASP 38 HA 0.20 0.12 0.29 -0.75 4.63 4.48 1aj3A18 ASP 38 HB2 0.08 0.06 -0.03 -0.04 2.71 2.78 1aj3A18 ASP 38 HB3 0.18 0.09 0.11 -0.04 2.70 3.04 1aj3A18 LEU 39 H 0.01 0.06 -0.24 -0.55 8.37 7.66 1aj3A18 LEU 39 HA 0.02 0.07 0.35 -0.75 4.35 4.03 1aj3A18 LEU 39 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1aj3A18 LEU 39 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.60 1aj3A18 LEU 39 HG -0.00 0.01 0.01 -0.04 1.64 1.61 1aj3A18 LEU 39 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.69 1aj3A18 LEU 39 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1aj3A18 THR 40 H -0.02 0.28 -0.15 -0.55 8.28 7.84 1aj3A18 THR 40 HA 0.01 0.08 0.71 -0.75 4.39 4.43 1aj3A18 THR 40 HB -0.03 0.07 0.13 -0.04 4.32 4.44 1aj3A18 THR 40 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 1aj3A18 GLY 41 H 0.01 0.51 -0.09 -0.55 8.43 8.31 1aj3A18 GLY 41 HA2 0.07 0.10 0.32 -0.51 4.01 3.99 1aj3A18 GLY 41 HA3 0.14 0.04 0.25 -0.51 4.01 3.92 1aj3A18 VAL 42 H 0.05 0.34 -0.41 -0.55 8.24 7.67 1aj3A18 VAL 42 HA 0.04 0.07 0.41 -0.75 4.13 3.90 1aj3A18 VAL 42 HB 0.03 0.02 0.11 -0.04 2.12 2.24 1aj3A18 VAL 42 HG13 0.02 0.00 0.09 -0.04 0.97 1.04 1aj3A18 VAL 42 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.88 1aj3A18 GLN 43 H 0.02 0.25 0.02 -0.55 8.47 8.22 1aj3A18 GLN 43 HA 0.02 0.02 0.51 -0.75 4.36 4.16 1aj3A18 GLN 43 HB2 0.02 0.01 0.20 -0.04 2.15 2.33 1aj3A18 GLN 43 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1aj3A18 GLN 43 HG2 0.01 -0.01 0.07 -0.04 2.40 2.44 1aj3A18 GLN 43 HG3 0.01 -0.00 0.05 -0.04 2.39 2.40 1aj3A18 GLN 43 HE21 0.02 0.02 -0.02 -0.04 6.97 6.94 1aj3A18 GLN 43 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1aj3A18 ASN 44 H 0.03 0.55 -0.32 -0.55 8.53 8.24 1aj3A18 ASN 44 HA 0.03 -0.03 0.39 -0.75 4.76 4.39 1aj3A18 ASN 44 HB2 0.02 -0.03 -0.14 -0.04 2.88 2.70 1aj3A18 ASN 44 HB3 0.06 0.15 0.07 -0.04 2.79 3.03 1aj3A18 ASN 44 HD21 -0.01 0.34 -0.07 -0.04 7.03 7.25 1aj3A18 ASN 44 HD22 0.00 -0.09 -0.20 -0.04 7.74 7.41 1aj3A18 LEU 45 H 0.05 0.66 -0.11 -0.55 8.37 8.42 1aj3A18 LEU 45 HA 0.06 0.07 0.49 -0.75 4.35 4.21 1aj3A18 LEU 45 HB2 0.06 0.03 0.18 -0.04 1.64 1.88 1aj3A18 LEU 45 HB3 0.06 0.05 0.28 -0.04 1.64 2.00 1aj3A18 LEU 45 HG 0.08 0.03 0.18 -0.04 1.64 1.89 1aj3A18 LEU 45 HD13 0.05 -0.00 0.07 -0.04 0.93 1.01 1aj3A18 LEU 45 HD23 0.16 -0.05 -0.11 -0.04 0.89 0.84 1aj3A18 ARG 46 H 0.06 0.41 0.03 -0.55 8.46 8.41 1aj3A18 ARG 46 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1aj3A18 ARG 46 HB2 0.03 0.03 0.18 -0.04 1.90 2.10 1aj3A18 ARG 46 HB3 0.03 0.11 0.16 -0.04 1.80 2.06 1aj3A18 ARG 46 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 1aj3A18 ARG 46 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 1aj3A18 ARG 46 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1aj3A18 ARG 46 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1aj3A18 LYS 47 H 0.05 0.44 -0.40 -0.55 8.42 7.95 1aj3A18 LYS 47 HA 0.05 -0.03 0.46 -0.75 4.32 4.04 1aj3A18 LYS 47 HB2 0.03 -0.09 0.08 -0.04 1.87 1.86 1aj3A18 LYS 47 HB3 0.03 0.19 0.17 -0.04 1.79 2.15 1aj3A18 LYS 47 HG2 0.04 0.26 -0.00 -0.04 1.46 1.71 1aj3A18 LYS 47 HG3 0.04 -0.10 -0.24 -0.04 1.46 1.11 1aj3A18 LYS 47 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 1aj3A18 LYS 47 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1aj3A18 LYS 47 HE2 0.03 0.07 -0.05 -0.04 2.99 2.99 1aj3A18 LYS 47 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1aj3A18 LYS 48 H 0.05 0.62 -0.04 -0.55 8.42 8.50 1aj3A18 LYS 48 HA 0.03 -0.04 0.43 -0.75 4.32 3.98 1aj3A18 LYS 48 HB2 0.03 0.17 0.30 -0.04 1.87 2.32 1aj3A18 LYS 48 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1aj3A18 LYS 48 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 1aj3A18 LYS 48 HG3 0.04 0.08 0.08 -0.04 1.46 1.61 1aj3A18 LYS 48 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1aj3A18 LYS 48 HD3 0.03 0.08 -0.00 -0.04 1.68 1.75 1aj3A18 LYS 48 HE2 0.06 -0.05 -0.34 -0.04 2.99 2.62 1aj3A18 LYS 48 HE3 0.09 0.08 -0.09 -0.04 2.99 3.03 1aj3A18 HIS 49 H 0.13 0.74 -0.12 -0.55 8.41 8.61 1aj3A18 HIS 49 HA 0.01 0.01 0.42 -0.75 4.63 4.32 1aj3A18 HIS 49 HB2 0.01 0.16 0.16 -0.04 3.26 3.55 1aj3A18 HIS 49 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 1aj3A18 HIS 49 HD2 0.01 0.15 -0.04 -0.04 6.97 7.04 1aj3A18 HIS 49 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 1aj3A18 LYS 50 H 0.12 0.59 -0.02 -0.55 8.42 8.56 1aj3A18 LYS 50 HA 0.07 -0.03 0.40 -0.75 4.32 4.00 1aj3A18 LYS 50 HB2 0.05 0.16 0.20 -0.04 1.87 2.24 1aj3A18 LYS 50 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1aj3A18 LYS 50 HG2 0.05 0.14 0.15 -0.04 1.46 1.76 1aj3A18 LYS 50 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1aj3A18 LYS 50 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1aj3A18 LYS 50 HD3 0.03 -0.05 0.08 -0.04 1.68 1.70 1aj3A18 LYS 50 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1aj3A18 LYS 50 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 1aj3A18 ARG 51 H 0.06 0.59 -0.29 -0.55 8.46 8.27 1aj3A18 ARG 51 HA 0.05 -0.05 0.43 -0.75 4.34 4.02 1aj3A18 ARG 51 HB2 0.05 0.09 0.12 -0.04 1.90 2.11 1aj3A18 ARG 51 HB3 0.04 0.17 0.12 -0.04 1.80 2.09 1aj3A18 ARG 51 HG2 0.06 -0.08 0.07 -0.04 1.67 1.67 1aj3A18 ARG 51 HG3 0.06 -0.01 0.00 -0.04 1.67 1.68 1aj3A18 ARG 51 HD2 0.06 0.06 -0.07 -0.04 3.22 3.23 1aj3A18 ARG 51 HD3 0.06 -0.02 -0.32 -0.04 3.22 2.90 1aj3A18 LEU 52 H 0.04 0.61 -0.18 -0.55 8.37 8.29 1aj3A18 LEU 52 HA 0.03 -0.03 0.41 -0.75 4.35 4.00 1aj3A18 LEU 52 HB2 -0.05 0.21 0.27 -0.04 1.64 2.03 1aj3A18 LEU 52 HB3 0.00 -0.04 0.10 -0.04 1.64 1.67 1aj3A18 LEU 52 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 1aj3A18 LEU 52 HD13 -0.17 -0.00 -0.12 -0.04 0.93 0.60 1aj3A18 LEU 52 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1aj3A18 GLU 53 H 0.07 0.59 -0.03 -0.55 8.60 8.68 1aj3A18 GLU 53 HA 0.05 -0.01 0.40 -0.75 4.29 3.98 1aj3A18 GLU 53 HB2 0.06 0.13 0.17 -0.04 2.09 2.41 1aj3A18 GLU 53 HB3 0.05 -0.05 0.02 -0.04 1.99 1.96 1aj3A18 GLU 53 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 1aj3A18 GLU 53 HG3 0.08 -0.03 0.04 -0.04 2.34 2.38 1aj3A18 ALA 54 H 0.05 0.57 -0.12 -0.55 8.40 8.36 1aj3A18 ALA 54 HA 0.05 -0.03 0.40 -0.75 4.34 4.01 1aj3A18 ALA 54 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1aj3A18 GLU 55 H 0.05 0.69 -0.23 -0.55 8.60 8.56 1aj3A18 GLU 55 HA 0.05 -0.05 0.40 -0.75 4.29 3.94 1aj3A18 GLU 55 HB2 0.03 0.19 0.16 -0.04 2.09 2.43 1aj3A18 GLU 55 HB3 0.01 0.12 0.23 -0.04 1.99 2.30 1aj3A18 GLU 55 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.30 1aj3A18 GLU 55 HG3 -0.97 -0.09 -0.09 -0.04 2.34 1.15 1aj3A18 LEU 56 H 0.06 0.70 0.03 -0.55 8.37 8.62 1aj3A18 LEU 56 HA 0.35 -0.04 0.38 -0.75 4.35 4.29 1aj3A18 LEU 56 HB2 0.09 0.08 0.14 -0.04 1.64 1.90 1aj3A18 LEU 56 HB3 0.09 0.09 0.09 -0.04 1.64 1.86 1aj3A18 LEU 56 HG 0.21 -0.05 0.04 -0.04 1.64 1.80 1aj3A18 LEU 56 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1aj3A18 LEU 56 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.83 1aj3A18 ALA 57 H 0.08 0.58 -0.27 -0.55 8.40 8.25 1aj3A18 ALA 57 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 1aj3A18 ALA 57 HB3 0.05 0.05 0.13 -0.04 1.41 1.59 1aj3A18 ALA 58 H 0.10 0.58 -0.01 -0.55 8.40 8.52 1aj3A18 ALA 58 HA -0.00 0.04 0.59 -0.75 4.34 4.22 1aj3A18 ALA 58 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 1aj3A18 HIS 59 H 0.22 0.55 -0.18 -0.55 8.41 8.45 1aj3A18 HIS 59 HA -0.40 -0.03 0.49 -0.75 4.63 3.94 1aj3A18 HIS 59 HB2 0.10 0.12 0.12 -0.04 3.26 3.56 1aj3A18 HIS 59 HB3 -0.85 -0.09 0.01 -0.04 3.20 2.22 1aj3A18 HIS 59 HD2 -1.25 -0.04 -0.03 -0.04 6.97 5.60 1aj3A18 HIS 59 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 1aj3A18 GLU 60 H 0.08 0.47 -0.30 -0.55 8.60 8.30 1aj3A18 GLU 60 HA 0.05 0.00 0.48 -0.75 4.29 4.07 1aj3A18 GLU 60 HB2 0.11 -0.03 0.11 -0.04 2.09 2.24 1aj3A18 GLU 60 HB3 0.06 0.25 0.21 -0.04 1.99 2.47 1aj3A18 GLU 60 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1aj3A18 GLU 60 HG3 0.01 -0.01 -0.29 -0.04 2.34 2.00 1aj3A18 PRO 61 HA -0.04 0.01 0.38 -0.51 4.44 4.27 1aj3A18 PRO 61 HB2 -0.06 0.07 0.02 -0.04 2.28 2.27 1aj3A18 PRO 61 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1aj3A18 PRO 61 HG2 -0.02 0.07 0.14 -0.04 2.03 2.17 1aj3A18 PRO 61 HG3 -0.01 -0.01 0.10 -0.04 2.03 2.07 1aj3A18 PRO 61 HD2 -0.03 0.11 -0.10 -0.04 3.68 3.62 1aj3A18 PRO 61 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 1aj3A18 ALA 62 H -0.16 0.47 -0.31 -0.55 8.40 7.86 1aj3A18 ALA 62 HA -0.17 0.00 0.38 -0.75 4.34 3.80 1aj3A18 ALA 62 HB3 -0.38 0.01 0.10 -0.04 1.41 1.10 1aj3A18 ILE 63 H -0.36 0.60 -0.02 -0.55 8.25 7.92 1aj3A18 ILE 63 HA -0.27 -0.00 0.48 -0.75 4.18 3.63 1aj3A18 ILE 63 HB -0.46 0.26 0.19 -0.04 1.89 1.84 1aj3A18 ILE 63 HG12 -1.58 -0.05 0.01 -0.04 1.49 -0.17 1aj3A18 ILE 63 HG13 -0.49 -0.07 0.01 -0.04 1.21 0.63 1aj3A18 ILE 63 HG23 -0.53 -0.04 -0.07 -0.04 0.93 0.25 1aj3A18 ILE 63 HD13 -1.25 0.01 0.05 -0.04 0.88 -0.35 1aj3A18 GLN 64 H -0.14 0.67 -0.10 -0.55 8.47 8.35 1aj3A18 GLN 64 HA -0.06 -0.03 0.39 -0.75 4.36 3.90 1aj3A18 GLN 64 HB2 -0.03 0.12 0.12 -0.04 2.15 2.32 1aj3A18 GLN 64 HB3 -0.04 0.01 0.12 -0.04 2.02 2.06 1aj3A18 GLN 64 HG2 -0.02 -0.06 -0.18 -0.04 2.40 2.10 1aj3A18 GLN 64 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1aj3A18 GLN 64 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 1aj3A18 GLN 64 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 1aj3A18 GLY 65 H -0.07 0.68 -0.14 -0.55 8.43 8.35 1aj3A18 GLY 65 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1aj3A18 GLY 65 HA3 -0.03 0.13 0.32 -0.51 4.01 3.92 1aj3A18 VAL 66 H -0.04 0.39 -0.41 -0.55 8.24 7.63 1aj3A18 VAL 66 HA 0.21 -0.05 0.41 -0.75 4.13 3.96 1aj3A18 VAL 66 HB 0.00 0.08 0.16 -0.04 2.12 2.32 1aj3A18 VAL 66 HG13 -0.23 -0.04 -0.03 -0.04 0.97 0.63 1aj3A18 VAL 66 HG23 -0.08 0.02 0.10 -0.04 0.95 0.95 1aj3A18 LEU 67 H 0.00 0.57 0.06 -0.55 8.37 8.46 1aj3A18 LEU 67 HA 0.07 -0.06 0.36 -0.75 4.35 3.97 1aj3A18 LEU 67 HB2 -0.02 0.00 0.13 -0.04 1.64 1.71 1aj3A18 LEU 67 HB3 -0.01 0.14 0.20 -0.04 1.64 1.93 1aj3A18 LEU 67 HG 0.01 -0.08 -0.01 -0.04 1.64 1.52 1aj3A18 LEU 67 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1aj3A18 LEU 67 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.67 1aj3A18 ASP 68 H 0.02 0.79 -0.20 -0.55 8.40 8.45 1aj3A18 ASP 68 HA -0.01 -0.01 0.37 -0.75 4.63 4.23 1aj3A18 ASP 68 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.67 1aj3A18 ASP 68 HB3 0.01 0.17 0.13 -0.04 2.70 2.97 1aj3A18 THR 69 H 0.05 0.66 0.01 -0.55 8.28 8.45 1aj3A18 THR 69 HA -0.08 -0.01 0.44 -0.75 4.39 3.99 1aj3A18 THR 69 HB 0.11 0.05 0.15 -0.04 4.32 4.59 1aj3A18 THR 69 HG23 -0.11 -0.04 0.01 -0.04 1.22 1.04 1aj3A18 GLY 70 H -0.01 0.82 -0.11 -0.55 8.43 8.58 1aj3A18 GLY 70 HA2 -0.55 -0.09 0.35 -0.51 4.01 3.21 1aj3A18 GLY 70 HA3 -0.05 0.07 0.29 -0.51 4.01 3.80 1aj3A18 LYS 71 H -0.05 0.66 -0.16 -0.55 8.42 8.32 1aj3A18 LYS 71 HA -0.04 -0.04 0.41 -0.75 4.32 3.90 1aj3A18 LYS 71 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.91 1aj3A18 LYS 71 HB3 -0.03 0.22 0.19 -0.04 1.79 2.13 1aj3A18 LYS 71 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.39 1aj3A18 LYS 71 HG3 -0.03 -0.01 -0.22 -0.04 1.46 1.16 1aj3A18 LYS 71 HD2 -0.02 -0.06 0.13 -0.04 1.69 1.70 1aj3A18 LYS 71 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1aj3A18 LYS 71 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aj3A18 LYS 71 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1aj3A18 LYS 72 H -0.09 0.45 -0.26 -0.55 8.42 7.96 1aj3A18 LYS 72 HA -0.05 -0.00 0.40 -0.75 4.32 3.91 1aj3A18 LYS 72 HB2 -0.09 0.11 0.27 -0.04 1.87 2.11 1aj3A18 LYS 72 HB3 -0.10 -0.05 0.04 -0.04 1.79 1.65 1aj3A18 LYS 72 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.36 1aj3A18 LYS 72 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1aj3A18 LYS 72 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 1aj3A18 LYS 72 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 1aj3A18 LYS 72 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1aj3A18 LYS 72 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1aj3A18 LEU 73 H -0.18 0.53 -0.09 -0.55 8.37 8.08 1aj3A18 LEU 73 HA -0.09 -0.01 0.30 -0.75 4.35 3.80 1aj3A18 LEU 73 HB2 -0.13 0.10 0.13 -0.04 1.64 1.69 1aj3A18 LEU 73 HB3 -0.10 -0.12 0.02 -0.04 1.64 1.40 1aj3A18 LEU 73 HG -0.42 0.23 0.13 -0.04 1.64 1.54 1aj3A18 LEU 73 HD13 -0.38 -0.04 -0.04 -0.04 0.93 0.43 1aj3A18 LEU 73 HD23 -0.26 -0.04 -0.03 -0.04 0.89 0.53 1aj3A18 SER 74 H -0.07 0.39 -0.28 -0.55 8.46 7.95 1aj3A18 SER 74 HA -0.03 -0.11 0.39 -0.75 4.49 3.99 1aj3A18 SER 74 HB2 -0.03 0.19 0.15 -0.04 3.95 4.22 1aj3A18 SER 74 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1aj3A18 ASP 75 H -0.04 0.42 -0.10 -0.55 8.40 8.13 1aj3A18 ASP 75 HA -0.02 -0.00 0.42 -0.75 4.63 4.27 1aj3A18 ASP 75 HB2 -0.03 0.09 0.15 -0.04 2.71 2.89 1aj3A18 ASP 75 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.64 1aj3A18 ASP 76 H -0.03 0.40 -0.14 -0.55 8.40 8.08 1aj3A18 ASP 76 HA -0.01 0.07 0.63 -0.75 4.63 4.56 1aj3A18 ASP 76 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 1aj3A18 ASP 76 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.62 1aj3A18 ASN 77 H -0.02 0.35 -0.30 -0.55 8.53 8.01 1aj3A18 ASN 77 HA -0.01 -0.09 0.41 -0.75 4.76 4.31 1aj3A18 ASN 77 HB2 -0.00 0.00 0.24 -0.04 2.88 3.07 1aj3A18 ASN 77 HB3 -0.00 -0.11 0.05 -0.04 2.79 2.69 1aj3A18 ASN 77 HD21 -0.01 0.35 -0.05 -0.04 7.03 7.28 1aj3A18 ASN 77 HD22 -0.01 0.11 -0.09 -0.04 7.74 7.71 1aj3A18 THR 78 H -0.01 0.14 0.11 -0.55 8.28 7.97 1aj3A18 THR 78 HA 0.01 0.19 0.72 -0.75 4.39 4.55 1aj3A18 THR 78 HB 0.02 -0.01 -0.12 -0.04 4.32 4.16 1aj3A18 THR 78 HG23 0.00 0.06 -0.08 -0.04 1.22 1.16 1aj3A18 ILE 79 H 0.02 0.23 0.13 -0.55 8.25 8.08 1aj3A18 ILE 79 HA 0.03 0.00 0.52 -0.75 4.18 3.98 1aj3A18 ILE 79 HB 0.04 0.03 0.04 -0.04 1.89 1.95 1aj3A18 ILE 79 HG12 0.02 0.04 0.16 -0.04 1.49 1.67 1aj3A18 ILE 79 HG13 0.04 -0.03 0.21 -0.04 1.21 1.39 1aj3A18 ILE 79 HG23 0.02 0.02 0.05 -0.04 0.93 0.99 1aj3A18 ILE 79 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 1aj3A18 GLY 80 H 0.04 0.12 0.27 -0.55 8.43 8.32 1aj3A18 GLY 80 HA2 0.09 0.01 0.37 -0.51 4.01 3.97 1aj3A18 GLY 80 HA3 0.13 0.29 0.84 -0.51 4.01 4.76 1aj3A18 LYS 81 H 0.02 0.51 -0.04 -0.55 8.42 8.36 1aj3A18 LYS 81 HA -0.02 0.07 0.35 -0.75 4.32 3.96 1aj3A18 LYS 81 HB2 -0.03 0.06 0.02 -0.04 1.87 1.87 1aj3A18 LYS 81 HB3 -0.02 0.08 0.09 -0.04 1.79 1.89 1aj3A18 LYS 81 HG2 0.01 -0.14 0.20 -0.04 1.46 1.49 1aj3A18 LYS 81 HG3 -0.00 0.04 -0.09 -0.04 1.46 1.37 1aj3A18 LYS 81 HD2 -0.01 0.07 0.04 -0.04 1.69 1.74 1aj3A18 LYS 81 HD3 -0.01 -0.23 0.09 -0.04 1.68 1.49 1aj3A18 LYS 81 HE2 -0.00 0.01 0.03 -0.04 2.99 3.00 1aj3A18 LYS 81 HE3 -0.00 0.08 0.06 -0.04 2.99 3.08 1aj3A18 GLU 82 H 0.01 0.07 -0.16 -0.55 8.60 7.98 1aj3A18 GLU 82 HA 0.01 0.12 0.39 -0.75 4.29 4.06 1aj3A18 GLU 82 HB2 0.02 -0.08 0.10 -0.04 2.09 2.09 1aj3A18 GLU 82 HB3 0.02 0.09 0.04 -0.04 1.99 2.09 1aj3A18 GLU 82 HG2 0.01 -0.10 0.11 -0.04 2.34 2.32 1aj3A18 GLU 82 HG3 0.01 0.05 0.05 -0.04 2.34 2.42 1aj3A18 GLU 83 H 0.03 0.07 -0.11 -0.55 8.60 8.04 1aj3A18 GLU 83 HA 0.02 0.06 0.41 -0.75 4.29 4.02 1aj3A18 GLU 83 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 1aj3A18 GLU 83 HB3 0.05 0.08 0.04 -0.04 1.99 2.11 1aj3A18 GLU 83 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 1aj3A18 GLU 83 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 1aj3A18 ILE 84 H 0.01 0.56 -0.25 -0.55 8.25 8.02 1aj3A18 ILE 84 HA -0.05 -0.01 0.37 -0.75 4.18 3.73 1aj3A18 ILE 84 HB 0.01 0.18 0.20 -0.04 1.89 2.24 1aj3A18 ILE 84 HG12 -0.06 0.09 -0.05 -0.04 1.49 1.43 1aj3A18 ILE 84 HG13 0.05 -0.05 -0.11 -0.04 1.21 1.06 1aj3A18 ILE 84 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.89 1aj3A18 ILE 84 HD13 -0.24 -0.02 -0.04 -0.04 0.88 0.55 1aj3A18 GLN 85 H 0.01 0.67 -0.04 -0.55 8.47 8.56 1aj3A18 GLN 85 HA 0.03 -0.01 0.37 -0.75 4.36 4.00 1aj3A18 GLN 85 HB2 0.01 0.13 0.23 -0.04 2.15 2.48 1aj3A18 GLN 85 HB3 0.01 -0.00 0.01 -0.04 2.02 2.00 1aj3A18 GLN 85 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 1aj3A18 GLN 85 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1aj3A18 GLN 85 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1aj3A18 GLN 85 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 1aj3A18 GLN 86 H 0.02 0.46 -0.16 -0.55 8.47 8.24 1aj3A18 GLN 86 HA 0.02 0.02 0.41 -0.75 4.36 4.06 1aj3A18 GLN 86 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 1aj3A18 GLN 86 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 1aj3A18 GLN 86 HG2 0.02 -0.01 0.05 -0.04 2.40 2.42 1aj3A18 GLN 86 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1aj3A18 GLN 86 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.89 1aj3A18 GLN 86 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 1aj3A18 ARG 87 H 0.00 0.68 -0.02 -0.55 8.46 8.57 1aj3A18 ARG 87 HA -0.02 0.01 0.43 -0.75 4.34 4.00 1aj3A18 ARG 87 HB2 -0.03 0.08 0.14 -0.04 1.90 2.04 1aj3A18 ARG 87 HB3 -0.04 0.05 0.13 -0.04 1.80 1.90 1aj3A18 ARG 87 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.51 1aj3A18 ARG 87 HG3 -0.07 -0.03 -0.04 -0.04 1.67 1.49 1aj3A18 ARG 87 HD2 -0.04 0.00 0.00 -0.04 3.22 3.15 1aj3A18 ARG 87 HD3 -0.06 -0.02 0.06 -0.04 3.22 3.16 1aj3A18 LEU 88 H 0.04 0.85 -0.03 -0.55 8.37 8.68 1aj3A18 LEU 88 HA 0.16 -0.03 0.43 -0.75 4.35 4.16 1aj3A18 LEU 88 HB2 0.09 0.01 0.08 -0.04 1.64 1.78 1aj3A18 LEU 88 HB3 0.06 0.15 0.16 -0.04 1.64 1.97 1aj3A18 LEU 88 HG 0.04 -0.02 -0.09 -0.04 1.64 1.52 1aj3A18 LEU 88 HD13 0.08 -0.02 0.03 -0.04 0.93 0.99 1aj3A18 LEU 88 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1aj3A18 ALA 89 H 0.04 0.63 -0.18 -0.55 8.40 8.35 1aj3A18 ALA 89 HA 0.06 -0.01 0.45 -0.75 4.34 4.08 1aj3A18 ALA 89 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1aj3A18 GLN 90 H 0.03 0.43 -0.29 -0.55 8.47 8.10 1aj3A18 GLN 90 HA 0.04 0.01 0.50 -0.75 4.36 4.15 1aj3A18 GLN 90 HB2 -0.05 0.12 0.24 -0.04 2.15 2.42 1aj3A18 GLN 90 HB3 -0.30 -0.01 0.02 -0.04 2.02 1.69 1aj3A18 GLN 90 HG2 -0.02 -0.05 0.07 -0.04 2.40 2.37 1aj3A18 GLN 90 HG3 0.02 0.00 0.04 -0.04 2.39 2.41 1aj3A18 GLN 90 HE21 0.10 -0.01 0.00 -0.04 6.97 7.02 1aj3A18 GLN 90 HE22 0.06 -0.01 -0.00 -0.04 7.69 7.70 1aj3A18 PHE 91 H 0.13 0.54 -0.08 -0.55 8.34 8.37 1aj3A18 PHE 91 HA -0.01 -0.00 0.40 -0.75 4.62 4.25 1aj3A18 PHE 91 HB2 -0.03 0.03 0.15 -0.04 3.15 3.26 1aj3A18 PHE 91 HB3 0.02 0.18 0.24 -0.04 3.06 3.46 1aj3A18 PHE 91 HD2 0.07 -0.05 0.03 -0.04 7.28 7.30 1aj3A18 PHE 91 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1aj3A18 PHE 91 HZ -0.35 0.01 -0.02 -0.04 7.32 6.91 1aj3A18 VAL 92 H 0.17 0.53 -0.08 -0.55 8.24 8.31 1aj3A18 VAL 92 HA 0.20 0.01 0.38 -0.75 4.13 3.97 1aj3A18 VAL 92 HB 0.09 0.08 0.12 -0.04 2.12 2.37 1aj3A18 VAL 92 HG13 0.09 -0.01 -0.03 -0.04 0.97 0.98 1aj3A18 VAL 92 HG23 0.01 0.07 0.09 -0.04 0.95 1.08 1aj3A18 ASP 93 H 0.16 0.47 -0.13 -0.55 8.40 8.36 1aj3A18 ASP 93 HA 0.12 -0.00 0.41 -0.75 4.63 4.41 1aj3A18 ASP 93 HB2 0.11 -0.00 0.14 -0.04 2.71 2.92 1aj3A18 ASP 93 HB3 0.20 0.11 0.21 -0.04 2.70 3.18 1aj3A18 HIS 94 H 0.40 0.73 -0.12 -0.55 8.41 8.87 1aj3A18 HIS 94 HA 0.11 -0.01 0.44 -0.75 4.63 4.41 1aj3A18 HIS 94 HB2 0.26 0.13 0.23 -0.04 3.26 3.84 1aj3A18 HIS 94 HB3 0.15 -0.07 0.02 -0.04 3.20 3.26 1aj3A18 HIS 94 HD2 0.09 -0.06 0.06 -0.04 6.97 7.01 1aj3A18 HIS 94 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1aj3A18 TRP 95 H 0.60 0.74 -0.01 -0.55 7.97 8.76 1aj3A18 TRP 95 HA 0.24 0.00 0.46 -0.75 4.62 4.57 1aj3A18 TRP 95 HB2 0.59 0.00 0.11 -0.04 3.23 3.89 1aj3A18 TRP 95 HB3 0.21 0.08 0.10 -0.04 3.23 3.59 1aj3A18 TRP 95 HD1 0.42 -0.02 0.06 -0.04 7.22 7.64 1aj3A18 TRP 95 HE1 0.41 0.02 -0.04 -0.04 10.20 10.54 1aj3A18 TRP 95 HE3 0.00 0.01 -0.05 -0.04 7.59 7.52 1aj3A18 TRP 95 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.33 1aj3A18 TRP 95 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 7.00 1aj3A18 TRP 95 HH2 0.05 0.02 -0.08 -0.04 7.19 7.14 1aj3A18 LYS 96 H 0.23 0.64 -0.20 -0.55 8.42 8.54 1aj3A18 LYS 96 HA -0.23 -0.01 0.43 -0.75 4.32 3.75 1aj3A18 LYS 96 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1aj3A18 LYS 96 HB3 0.06 0.14 0.26 -0.04 1.79 2.20 1aj3A18 LYS 96 HG2 -0.05 -0.03 -0.23 -0.04 1.46 1.11 1aj3A18 LYS 96 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.34 1aj3A18 LYS 96 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1aj3A18 LYS 96 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1aj3A18 LYS 96 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1aj3A18 LYS 96 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1aj3A18 GLU 97 H 0.05 0.66 -0.05 -0.55 8.60 8.71 1aj3A18 GLU 97 HA -0.03 0.00 0.44 -0.75 4.29 3.95 1aj3A18 GLU 97 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1aj3A18 GLU 97 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1aj3A18 GLU 97 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.27 1aj3A18 GLU 97 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1aj3A18 LEU 98 H 0.04 0.52 -0.10 -0.55 8.37 8.29 1aj3A18 LEU 98 HA -0.02 -0.00 0.39 -0.75 4.35 3.97 1aj3A18 LEU 98 HB2 0.16 0.14 0.21 -0.04 1.64 2.10 1aj3A18 LEU 98 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.66 1aj3A18 LEU 98 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 1aj3A18 LEU 98 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1aj3A18 LEU 98 HD23 -0.02 0.04 0.04 -0.04 0.89 0.91 1aj3A18 LYS 99 H -0.18 0.70 -0.21 -0.55 8.42 8.18 1aj3A18 LYS 99 HA -0.16 -0.00 0.42 -0.75 4.32 3.81 1aj3A18 LYS 99 HB2 -0.64 0.27 0.22 -0.04 1.87 1.68 1aj3A18 LYS 99 HB3 -0.36 -0.03 0.02 -0.04 1.79 1.38 1aj3A18 LYS 99 HG2 -0.57 -0.02 0.03 -0.04 1.46 0.86 1aj3A18 LYS 99 HG3 -1.26 -0.03 -0.01 -0.04 1.46 0.12 1aj3A18 LYS 99 HD2 -0.30 -0.01 -0.02 -0.04 1.69 1.31 1aj3A18 LYS 99 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.44 1aj3A18 LYS 99 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.87 1aj3A18 LYS 99 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1aj3A18 GLN 100 H -0.13 0.63 -0.07 -0.55 8.47 8.35 1aj3A18 GLN 100 HA -0.09 -0.01 0.40 -0.75 4.36 3.90 1aj3A18 GLN 100 HB2 -0.06 0.15 0.24 -0.04 2.15 2.44 1aj3A18 GLN 100 HB3 -0.05 -0.06 0.03 -0.04 2.02 1.90 1aj3A18 GLN 100 HG2 -0.07 -0.06 0.05 -0.04 2.40 2.28 1aj3A18 GLN 100 HG3 -0.10 0.15 0.11 -0.04 2.39 2.51 1aj3A18 GLN 100 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1aj3A18 GLN 100 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 1aj3A18 LEU 101 H -0.06 0.66 -0.06 -0.55 8.37 8.36 1aj3A18 LEU 101 HA -0.04 -0.02 0.40 -0.75 4.35 3.93 1aj3A18 LEU 101 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 1aj3A18 LEU 101 HB3 -0.04 0.09 0.13 -0.04 1.64 1.79 1aj3A18 LEU 101 HG -0.03 -0.04 0.05 -0.04 1.64 1.57 1aj3A18 LEU 101 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1aj3A18 LEU 101 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1aj3A18 ALA 102 H -0.05 0.69 -0.14 -0.55 8.40 8.35 1aj3A18 ALA 102 HA -0.04 -0.00 0.39 -0.75 4.34 3.93 1aj3A18 ALA 102 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1aj3A18 ALA 103 H -0.08 0.64 -0.16 -0.55 8.40 8.26 1aj3A18 ALA 103 HA -0.11 -0.01 0.40 -0.75 4.34 3.86 1aj3A18 ALA 103 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 1aj3A18 ALA 104 H -0.05 0.53 -0.07 -0.55 8.40 8.27 1aj3A18 ALA 104 HA -0.03 -0.02 0.40 -0.75 4.34 3.93 1aj3A18 ALA 104 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1aj3A18 ARG 105 H -0.05 0.59 -0.14 -0.55 8.46 8.30 1aj3A18 ARG 105 HA -0.05 -0.03 0.39 -0.75 4.34 3.90 1aj3A18 ARG 105 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.89 1aj3A18 ARG 105 HB3 -0.04 0.11 0.14 -0.04 1.80 1.97 1aj3A18 ARG 105 HG2 -0.04 -0.08 0.06 -0.04 1.67 1.58 1aj3A18 ARG 105 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 1aj3A18 ARG 105 HD2 -0.03 0.04 -0.38 -0.04 3.22 2.81 1aj3A18 ARG 105 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 1aj3A18 GLY 106 H -0.09 0.59 -0.16 -0.55 8.43 8.22 1aj3A18 GLY 106 HA2 -0.09 -0.00 0.41 -0.51 4.01 3.82 1aj3A18 GLY 106 HA3 -0.27 -0.02 0.29 -0.51 4.01 3.50 1aj3A18 GLN 107 H -0.05 0.42 -0.38 -0.55 8.47 7.91 1aj3A18 GLN 107 HA 0.10 -0.01 0.27 -0.75 4.36 3.97 1aj3A18 GLN 107 HB2 -0.00 0.21 0.15 -0.04 2.15 2.46 1aj3A18 GLN 107 HB3 0.02 -0.10 0.07 -0.04 2.02 1.97 1aj3A18 GLN 107 HG2 0.06 -0.09 -0.00 -0.04 2.40 2.33 1aj3A18 GLN 107 HG3 0.02 0.11 0.01 -0.04 2.39 2.49 1aj3A18 GLN 107 HE21 -0.03 0.17 -0.34 -0.04 6.97 6.73 1aj3A18 GLN 107 HE22 -0.02 -0.09 -0.19 -0.04 7.69 7.35