============================================================================= 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 21.160 -11.341 -17.806 -99.200 -91.000 PHE 3 1.000 22.072 -10.285 -6.636 -99.200 -91.000 PHE 4 1.000 16.945 -14.790 -12.069 -99.200 -91.000 TRP 13 1.040 28.857 -21.921 0.264 -99.200 -91.000 TRP6 13 1.020 31.168 -21.786 -0.159 -99.200 -91.000 TYR 26 0.840 37.421 -40.663 3.847 -99.200 -91.000 HIS 40 0.900 43.755 -24.434 12.466 -99.200 -91.000 HIS 50 0.900 31.870 -21.147 4.168 -99.200 -91.000 PHE 82 1.000 23.913 -18.063 0.077 -99.200 -91.000 HIS 85 0.900 17.635 -21.528 2.983 -99.200 -91.000 TRP 86 1.040 27.421 -20.330 4.695 -99.200 -91.000 TRP6 86 1.020 28.462 -18.417 5.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj3A8 HIS 10 H 0.21 0.19 0.09 -0.55 8.41 8.36 1aj3A8 HIS 10 HA 0.12 0.04 0.22 -0.75 4.63 4.25 1aj3A8 HIS 10 HB2 0.03 0.06 0.06 -0.04 3.26 3.38 1aj3A8 HIS 10 HB3 0.05 -0.06 0.11 -0.04 3.20 3.25 1aj3A8 HIS 10 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 1aj3A8 HIS 10 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.66 1aj3A8 GLN 11 H 0.07 0.19 0.12 -0.55 8.47 8.30 1aj3A8 GLN 11 HA -0.26 0.13 0.47 -0.75 4.36 3.94 1aj3A8 GLN 11 HB2 0.04 -0.02 0.17 -0.04 2.15 2.30 1aj3A8 GLN 11 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1aj3A8 GLN 11 HG2 0.01 0.07 0.04 -0.04 2.40 2.49 1aj3A8 GLN 11 HG3 -0.07 0.02 0.06 -0.04 2.39 2.36 1aj3A8 GLN 11 HE21 0.09 0.04 0.02 -0.04 6.97 7.08 1aj3A8 GLN 11 HE22 0.12 0.03 0.03 -0.04 7.69 7.83 1aj3A8 PHE 12 H 0.18 0.15 -0.06 -0.55 8.34 8.06 1aj3A8 PHE 12 HA -0.05 0.07 0.33 -0.75 4.62 4.21 1aj3A8 PHE 12 HB2 -0.02 0.04 0.05 -0.04 3.15 3.18 1aj3A8 PHE 12 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.02 1aj3A8 PHE 12 HD2 -0.07 0.00 -0.02 -0.04 7.28 7.15 1aj3A8 PHE 12 HE2 -0.10 0.07 0.00 -0.04 7.38 7.31 1aj3A8 PHE 12 HZ -0.10 0.03 -0.03 -0.04 7.32 7.18 1aj3A8 PHE 13 H 0.15 0.12 -0.77 -0.55 8.34 7.29 1aj3A8 PHE 13 HA -0.20 0.01 0.33 -0.75 4.62 4.00 1aj3A8 PHE 13 HB2 -0.02 -0.04 0.12 -0.04 3.15 3.16 1aj3A8 PHE 13 HB3 -0.09 0.09 0.08 -0.04 3.06 3.10 1aj3A8 PHE 13 HD2 -0.03 -0.02 -0.05 -0.04 7.28 7.15 1aj3A8 PHE 13 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 1aj3A8 PHE 13 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1aj3A8 ARG 14 H -0.00 0.41 -0.12 -0.55 8.46 8.20 1aj3A8 ARG 14 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1aj3A8 ARG 14 HB2 -0.08 -0.02 0.16 -0.04 1.90 1.92 1aj3A8 ARG 14 HB3 -0.06 0.11 0.20 -0.04 1.80 2.01 1aj3A8 ARG 14 HG2 -0.04 0.00 0.01 -0.04 1.67 1.60 1aj3A8 ARG 14 HG3 -0.04 -0.01 -0.17 -0.04 1.67 1.41 1aj3A8 ARG 14 HD2 -0.01 -0.02 0.08 -0.04 3.22 3.23 1aj3A8 ARG 14 HD3 -0.02 0.02 0.01 -0.04 3.22 3.20 1aj3A8 ASP 15 H -0.09 0.38 -0.11 -0.55 8.40 8.04 1aj3A8 ASP 15 HA -0.10 0.01 0.35 -0.75 4.63 4.14 1aj3A8 ASP 15 HB2 -0.23 0.14 0.20 -0.04 2.71 2.77 1aj3A8 ASP 15 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 1aj3A8 MET 16 H -0.49 0.73 -0.24 -0.55 8.47 7.92 1aj3A8 MET 16 HA -0.48 -0.04 0.40 -0.75 4.52 3.65 1aj3A8 MET 16 HB2 -0.69 0.03 0.16 -0.04 2.15 1.62 1aj3A8 MET 16 HB3 -0.41 0.05 0.14 -0.04 2.03 1.78 1aj3A8 MET 16 HG2 -0.51 -0.04 0.03 -0.04 2.63 2.07 1aj3A8 MET 16 HG3 -0.49 -0.02 0.01 -0.04 2.56 2.03 1aj3A8 MET 16 HE3 -0.12 -0.00 -0.00 -0.04 2.10 1.93 1aj3A8 ASP 17 H -0.14 0.52 0.00 -0.55 8.40 8.24 1aj3A8 ASP 17 HA -0.05 -0.03 0.40 -0.75 4.63 4.20 1aj3A8 ASP 17 HB2 -0.02 0.14 0.20 -0.04 2.71 2.99 1aj3A8 ASP 17 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 1aj3A8 ASP 18 H -0.09 0.69 -0.15 -0.55 8.40 8.31 1aj3A8 ASP 18 HA -0.01 -0.04 0.35 -0.75 4.63 4.17 1aj3A8 ASP 18 HB2 -0.10 0.18 0.23 -0.04 2.71 2.98 1aj3A8 ASP 18 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.62 1aj3A8 GLU 19 HA -0.39 -0.00 0.43 -0.75 4.29 3.57 1aj3A8 GLU 19 HB2 -0.34 0.10 0.34 -0.04 2.09 2.15 1aj3A8 GLU 19 HB3 -1.60 -0.10 0.11 -0.04 1.99 0.36 1aj3A8 GLU 19 HG2 -0.44 -0.11 0.13 -0.04 2.34 1.87 1aj3A8 GLU 19 HG3 -0.67 -0.10 0.07 -0.04 2.34 1.60 1aj3A8 GLU 19 H -0.21 0.00 -0.18 -0.55 8.60 7.66 1aj3A8 GLU 20 H -0.03 0.49 0.11 -0.55 8.60 8.62 1aj3A8 GLU 20 HA 0.27 -0.05 0.38 -0.75 4.29 4.15 1aj3A8 GLU 20 HB2 0.04 -0.04 0.13 -0.04 2.09 2.19 1aj3A8 GLU 20 HB3 0.02 0.13 0.18 -0.04 1.99 2.28 1aj3A8 GLU 20 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.29 1aj3A8 GLU 20 HG3 0.06 -0.01 -0.27 -0.04 2.34 2.08 1aj3A8 SER 21 H 0.06 0.66 -0.48 -0.55 8.46 8.15 1aj3A8 SER 21 HA 0.04 -0.06 0.40 -0.75 4.49 4.12 1aj3A8 SER 21 HB2 0.04 0.13 0.21 -0.04 3.95 4.30 1aj3A8 SER 21 HB3 0.04 -0.07 0.01 -0.04 3.93 3.87 1aj3A8 TRP 22 H 0.30 0.72 -0.11 -0.55 7.97 8.33 1aj3A8 TRP 22 HA 0.02 -0.03 0.42 -0.75 4.62 4.28 1aj3A8 TRP 22 HB2 0.04 0.01 0.17 -0.04 3.23 3.41 1aj3A8 TRP 22 HB3 0.29 0.09 0.23 -0.04 3.23 3.80 1aj3A8 TRP 22 HD1 0.08 -0.02 -0.15 -0.04 7.22 7.09 1aj3A8 TRP 22 HE1 0.62 0.01 -0.06 -0.04 10.20 10.73 1aj3A8 TRP 22 HE3 -0.07 0.02 0.03 -0.04 7.59 7.52 1aj3A8 TRP 22 HZ2 -1.42 0.02 -0.06 -0.04 7.44 5.95 1aj3A8 TRP 22 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.96 1aj3A8 TRP 22 HH2 -0.36 -0.01 -0.20 -0.04 7.19 6.58 1aj3A8 ILE 23 H 0.42 0.31 -0.06 -0.55 8.25 8.37 1aj3A8 ILE 23 HA 0.18 -0.02 0.35 -0.75 4.18 3.94 1aj3A8 ILE 23 HB 0.13 0.20 0.17 -0.04 1.89 2.35 1aj3A8 ILE 23 HG12 0.17 -0.03 -0.00 -0.04 1.49 1.58 1aj3A8 ILE 23 HG13 0.27 0.00 0.10 -0.04 1.21 1.53 1aj3A8 ILE 23 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 1aj3A8 ILE 23 HD13 0.09 0.00 0.05 -0.04 0.88 0.98 1aj3A8 LYS 24 H 0.03 0.39 -0.26 -0.55 8.42 8.02 1aj3A8 LYS 24 HA -0.03 -0.02 0.40 -0.75 4.32 3.91 1aj3A8 LYS 24 HB2 -0.04 0.14 0.15 -0.04 1.87 2.09 1aj3A8 LYS 24 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1aj3A8 LYS 24 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 1aj3A8 LYS 24 HG3 0.03 0.22 0.12 -0.04 1.46 1.78 1aj3A8 LYS 24 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1aj3A8 LYS 24 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1aj3A8 LYS 24 HE2 0.00 0.10 0.09 -0.04 2.99 3.15 1aj3A8 LYS 24 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1aj3A8 GLU 25 H -0.17 0.63 0.03 -0.55 8.60 8.55 1aj3A8 GLU 25 HA -0.18 -0.03 0.43 -0.75 4.29 3.76 1aj3A8 GLU 25 HB2 -0.20 -0.04 0.12 -0.04 2.09 1.93 1aj3A8 GLU 25 HB3 -0.50 0.14 0.25 -0.04 1.99 1.84 1aj3A8 GLU 25 HG2 -0.59 -0.02 -0.03 -0.04 2.34 1.66 1aj3A8 GLU 25 HG3 -0.54 -0.01 -0.34 -0.04 2.34 1.41 1aj3A8 LYS 26 H -0.60 0.80 -0.09 -0.55 8.42 7.97 1aj3A8 LYS 26 HA -0.36 0.02 0.50 -0.75 4.32 3.72 1aj3A8 LYS 26 HB2 -0.84 -0.01 0.02 -0.04 1.87 1.00 1aj3A8 LYS 26 HB3 -0.09 0.08 0.10 -0.04 1.79 1.84 1aj3A8 LYS 26 HG2 0.42 -0.01 -0.09 -0.04 1.46 1.73 1aj3A8 LYS 26 HG3 0.10 -0.05 -0.08 -0.04 1.46 1.39 1aj3A8 LYS 26 HD2 0.88 -0.00 -0.03 -0.04 1.69 2.50 1aj3A8 LYS 26 HD3 0.63 0.00 -0.03 -0.04 1.68 2.23 1aj3A8 LYS 26 HE2 0.15 0.01 0.01 -0.04 2.99 3.12 1aj3A8 LYS 26 HE3 -0.04 -0.06 0.10 -0.04 2.99 2.95 1aj3A8 LYS 27 H -0.11 0.84 0.03 -0.55 8.42 8.63 1aj3A8 LYS 27 HA -0.01 -0.03 0.36 -0.75 4.32 3.90 1aj3A8 LYS 27 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.94 1aj3A8 LYS 27 HB3 -0.04 0.19 0.20 -0.04 1.79 2.10 1aj3A8 LYS 27 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1aj3A8 LYS 27 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 1aj3A8 LYS 27 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1aj3A8 LYS 27 HD3 -0.02 0.10 -0.38 -0.04 1.68 1.34 1aj3A8 LYS 27 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1aj3A8 LYS 27 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.79 1aj3A8 LEU 28 H -0.09 0.50 -0.39 -0.55 8.37 7.84 1aj3A8 LEU 28 HA -0.03 -0.01 0.38 -0.75 4.35 3.93 1aj3A8 LEU 28 HB2 -0.08 0.06 0.16 -0.04 1.64 1.74 1aj3A8 LEU 28 HB3 -0.09 0.18 0.15 -0.04 1.64 1.83 1aj3A8 LEU 28 HG -0.03 -0.04 -0.02 -0.04 1.64 1.50 1aj3A8 LEU 28 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1aj3A8 LEU 28 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 1aj3A8 LEU 29 H -0.09 0.41 -0.14 -0.55 8.37 8.00 1aj3A8 LEU 29 HA -0.02 -0.02 0.43 -0.75 4.35 3.98 1aj3A8 LEU 29 HB2 -0.08 0.04 0.22 -0.04 1.64 1.78 1aj3A8 LEU 29 HB3 -0.01 0.07 0.13 -0.04 1.64 1.79 1aj3A8 LEU 29 HG 0.01 -0.08 0.04 -0.04 1.64 1.57 1aj3A8 LEU 29 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 1aj3A8 LEU 29 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1aj3A8 VAL 30 H -0.01 0.51 -0.14 -0.55 8.24 8.06 1aj3A8 VAL 30 HA 0.02 -0.00 0.40 -0.75 4.13 3.80 1aj3A8 VAL 30 HB 0.01 0.14 0.10 -0.04 2.12 2.33 1aj3A8 VAL 30 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1aj3A8 VAL 30 HG23 0.03 0.00 -0.01 -0.04 0.95 0.92 1aj3A8 SER 31 H -0.00 0.49 -0.29 -0.55 8.46 8.10 1aj3A8 SER 31 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 1aj3A8 SER 31 HB2 -0.01 0.09 0.23 -0.04 3.95 4.22 1aj3A8 SER 31 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 1aj3A8 SER 32 H 0.02 0.39 -0.27 -0.55 8.46 8.05 1aj3A8 SER 32 HA 0.10 0.06 0.59 -0.75 4.49 4.48 1aj3A8 SER 32 HB2 0.12 -0.04 0.10 -0.04 3.95 4.08 1aj3A8 SER 32 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 1aj3A8 GLU 33 H 0.05 0.55 0.02 -0.55 8.60 8.66 1aj3A8 GLU 33 HA 0.05 0.02 0.29 -0.75 4.29 3.89 1aj3A8 GLU 33 HB2 0.04 0.10 -0.43 -0.04 2.09 1.76 1aj3A8 GLU 33 HB3 0.08 -0.07 0.14 -0.04 1.99 2.10 1aj3A8 GLU 33 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 1aj3A8 GLU 33 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.28 1aj3A8 ASP 34 H 0.07 0.05 -0.45 -0.55 8.40 7.53 1aj3A8 ASP 34 HA 0.01 -0.02 0.21 -0.75 4.63 4.08 1aj3A8 ASP 34 HB2 0.01 -0.06 0.05 -0.04 2.71 2.67 1aj3A8 ASP 34 HB3 0.03 -0.06 -0.39 -0.04 2.70 2.24 1aj3A8 TYR 35 H 0.23 0.34 -0.62 -0.55 8.29 7.69 1aj3A8 TYR 35 HA 0.01 -0.00 0.27 -0.75 4.56 4.08 1aj3A8 TYR 35 HB2 0.00 -0.12 0.07 -0.04 3.06 2.97 1aj3A8 TYR 35 HB3 0.00 0.27 0.12 -0.04 2.98 3.32 1aj3A8 TYR 35 HD2 0.00 0.05 -0.00 -0.04 7.15 7.16 1aj3A8 TYR 35 HE2 -0.00 -0.05 -0.03 -0.04 6.85 6.73 1aj3A8 GLY 36 H 0.04 -0.00 -0.02 -0.55 8.43 7.91 1aj3A8 GLY 36 HA2 -0.21 -0.10 0.34 -0.51 4.01 3.52 1aj3A8 GLY 36 HA3 -0.27 0.25 0.75 -0.51 4.01 4.24 1aj3A8 ARG 37 H 0.01 0.09 0.12 -0.55 8.46 8.12 1aj3A8 ARG 37 HA 0.01 -0.10 0.43 -0.75 4.34 3.93 1aj3A8 ARG 37 HB2 -0.02 0.00 -0.07 -0.04 1.90 1.77 1aj3A8 ARG 37 HB3 -0.02 0.25 0.15 -0.04 1.80 2.15 1aj3A8 ARG 37 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 1aj3A8 ARG 37 HG3 0.00 -0.14 -0.09 -0.04 1.67 1.39 1aj3A8 ARG 37 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 1aj3A8 ARG 37 HD3 0.01 -0.01 0.09 -0.04 3.22 3.26 1aj3A8 ASP 38 H 0.03 0.04 0.12 -0.55 8.40 8.04 1aj3A8 ASP 38 HA 0.02 0.31 0.70 -0.75 4.63 4.90 1aj3A8 ASP 38 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 1aj3A8 ASP 38 HB3 0.03 -0.06 0.05 -0.04 2.70 2.68 1aj3A8 LEU 39 H 0.02 -0.04 0.05 -0.55 8.37 7.85 1aj3A8 LEU 39 HA 0.01 0.10 0.36 -0.75 4.35 4.07 1aj3A8 LEU 39 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 1aj3A8 LEU 39 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 1aj3A8 LEU 39 HG 0.02 -0.11 0.13 -0.04 1.64 1.64 1aj3A8 LEU 39 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1aj3A8 LEU 39 HD23 0.01 0.02 0.05 -0.04 0.89 0.94 1aj3A8 THR 40 H 0.01 0.09 -0.48 -0.55 8.28 7.35 1aj3A8 THR 40 HA 0.00 0.10 0.54 -0.75 4.39 4.28 1aj3A8 THR 40 HB 0.00 0.05 0.07 -0.04 4.32 4.39 1aj3A8 THR 40 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1aj3A8 GLY 41 H 0.01 0.65 0.16 -0.55 8.43 8.70 1aj3A8 GLY 41 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 1aj3A8 GLY 41 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 1aj3A8 VAL 42 H 0.00 0.06 -0.37 -0.55 8.24 7.39 1aj3A8 VAL 42 HA 0.00 0.08 0.44 -0.75 4.13 3.90 1aj3A8 VAL 42 HB -0.00 0.05 0.02 -0.04 2.12 2.14 1aj3A8 VAL 42 HG13 -0.00 0.02 0.05 -0.04 0.97 0.99 1aj3A8 VAL 42 HG23 0.00 0.01 0.04 -0.04 0.95 0.95 1aj3A8 GLN 43 H 0.00 0.14 0.02 -0.55 8.47 8.09 1aj3A8 GLN 43 HA 0.00 0.02 0.47 -0.75 4.36 4.10 1aj3A8 GLN 43 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1aj3A8 GLN 43 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1aj3A8 GLN 43 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1aj3A8 GLN 43 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 1aj3A8 GLN 43 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1aj3A8 GLN 43 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1aj3A8 ASN 44 H 0.01 0.51 -0.40 -0.55 8.53 8.10 1aj3A8 ASN 44 HA 0.01 0.11 0.43 -0.75 4.76 4.56 1aj3A8 ASN 44 HB2 0.01 0.01 -0.15 -0.04 2.88 2.71 1aj3A8 ASN 44 HB3 0.01 0.06 0.09 -0.04 2.79 2.91 1aj3A8 ASN 44 HD21 0.02 0.15 0.04 -0.04 7.03 7.20 1aj3A8 ASN 44 HD22 0.02 -0.01 0.00 -0.04 7.74 7.72 1aj3A8 LEU 45 H 0.01 0.67 -0.02 -0.55 8.37 8.49 1aj3A8 LEU 45 HA 0.03 0.06 0.47 -0.75 4.35 4.16 1aj3A8 LEU 45 HB2 0.01 0.08 0.26 -0.04 1.64 1.95 1aj3A8 LEU 45 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1aj3A8 LEU 45 HG 0.01 0.14 0.15 -0.04 1.64 1.90 1aj3A8 LEU 45 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 1aj3A8 LEU 45 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1aj3A8 ARG 46 H 0.01 0.47 -0.02 -0.55 8.46 8.37 1aj3A8 ARG 46 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1aj3A8 ARG 46 HB2 -0.00 0.10 0.18 -0.04 1.90 2.14 1aj3A8 ARG 46 HB3 0.02 0.04 -0.01 -0.04 1.80 1.81 1aj3A8 ARG 46 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 1aj3A8 ARG 46 HG3 -0.06 -0.03 0.06 -0.04 1.67 1.60 1aj3A8 ARG 46 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.11 1aj3A8 ARG 46 HD3 -0.12 -0.02 0.02 -0.04 3.22 3.06 1aj3A8 LYS 47 H 0.03 0.51 -0.35 -0.55 8.42 8.06 1aj3A8 LYS 47 HA 0.05 -0.06 0.41 -0.75 4.32 3.97 1aj3A8 LYS 47 HB2 0.01 -0.08 0.13 -0.04 1.87 1.89 1aj3A8 LYS 47 HB3 0.02 0.15 0.29 -0.04 1.79 2.21 1aj3A8 LYS 47 HG2 0.02 0.07 -0.15 -0.04 1.46 1.36 1aj3A8 LYS 47 HG3 0.01 -0.14 -0.10 -0.04 1.46 1.20 1aj3A8 LYS 47 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.70 1aj3A8 LYS 47 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.55 1aj3A8 LYS 47 HE2 -0.02 0.26 0.01 -0.04 2.99 3.20 1aj3A8 LYS 47 HE3 0.01 -0.10 0.05 -0.04 2.99 2.91 1aj3A8 LYS 48 H 0.05 0.62 -0.11 -0.55 8.42 8.43 1aj3A8 LYS 48 HA 0.04 0.03 0.42 -0.75 4.32 4.05 1aj3A8 LYS 48 HB2 0.05 0.16 0.30 -0.04 1.87 2.33 1aj3A8 LYS 48 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 1aj3A8 LYS 48 HG2 0.03 0.04 0.05 -0.04 1.46 1.54 1aj3A8 LYS 48 HG3 0.03 -0.06 0.07 -0.04 1.46 1.46 1aj3A8 LYS 48 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1aj3A8 LYS 48 HD3 0.03 0.07 0.04 -0.04 1.68 1.78 1aj3A8 LYS 48 HE2 0.03 0.03 0.06 -0.04 2.99 3.06 1aj3A8 LYS 48 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1aj3A8 HIS 49 H 0.14 0.66 -0.02 -0.55 8.41 8.65 1aj3A8 HIS 49 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 1aj3A8 HIS 49 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 1aj3A8 HIS 49 HB3 0.01 0.14 0.19 -0.04 3.20 3.50 1aj3A8 HIS 49 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 1aj3A8 HIS 49 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1aj3A8 LYS 50 H 0.19 0.67 -0.19 -0.55 8.42 8.53 1aj3A8 LYS 50 HA -0.10 -0.07 0.40 -0.75 4.32 3.80 1aj3A8 LYS 50 HB2 0.13 0.17 0.19 -0.04 1.87 2.32 1aj3A8 LYS 50 HB3 0.04 0.10 0.09 -0.04 1.79 1.99 1aj3A8 LYS 50 HG2 0.05 -0.08 0.08 -0.04 1.46 1.47 1aj3A8 LYS 50 HG3 0.08 -0.02 0.03 -0.04 1.46 1.51 1aj3A8 LYS 50 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1aj3A8 LYS 50 HD3 0.03 0.05 -0.01 -0.04 1.68 1.70 1aj3A8 LYS 50 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1aj3A8 LYS 50 HE3 0.01 0.09 -0.37 -0.04 2.99 2.69 1aj3A8 ARG 51 H 0.01 0.63 -0.15 -0.55 8.46 8.41 1aj3A8 ARG 51 HA 0.02 -0.05 0.42 -0.75 4.34 3.98 1aj3A8 ARG 51 HB2 0.02 0.06 0.14 -0.04 1.90 2.09 1aj3A8 ARG 51 HB3 0.02 0.19 0.17 -0.04 1.80 2.14 1aj3A8 ARG 51 HG2 0.04 -0.12 0.03 -0.04 1.67 1.58 1aj3A8 ARG 51 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 1aj3A8 ARG 51 HD2 0.04 0.01 -0.16 -0.04 3.22 3.07 1aj3A8 ARG 51 HD3 0.05 -0.07 -0.11 -0.04 3.22 3.05 1aj3A8 LEU 52 H -0.03 0.59 -0.16 -0.55 8.37 8.23 1aj3A8 LEU 52 HA 0.04 -0.01 0.40 -0.75 4.35 4.03 1aj3A8 LEU 52 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1aj3A8 LEU 52 HB3 -0.10 0.06 0.20 -0.04 1.64 1.76 1aj3A8 LEU 52 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1aj3A8 LEU 52 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1aj3A8 LEU 52 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.70 1aj3A8 GLU 53 H -0.20 0.69 0.03 -0.55 8.60 8.58 1aj3A8 GLU 53 HA -0.03 -0.03 0.39 -0.75 4.29 3.86 1aj3A8 GLU 53 HB2 -0.14 -0.05 0.10 -0.04 2.09 1.95 1aj3A8 GLU 53 HB3 -0.28 0.15 0.18 -0.04 1.99 1.99 1aj3A8 GLU 53 HG2 -0.01 -0.07 -0.28 -0.04 2.34 1.94 1aj3A8 GLU 53 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1aj3A8 ALA 54 H -0.02 0.70 -0.16 -0.55 8.40 8.37 1aj3A8 ALA 54 HA 0.04 -0.04 0.40 -0.75 4.34 3.99 1aj3A8 ALA 54 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 1aj3A8 GLU 55 H 0.09 0.74 -0.10 -0.55 8.60 8.78 1aj3A8 GLU 55 HA 0.19 -0.03 0.40 -0.75 4.29 4.10 1aj3A8 GLU 55 HB2 0.16 0.27 0.26 -0.04 2.09 2.73 1aj3A8 GLU 55 HB3 0.34 -0.04 0.07 -0.04 1.99 2.32 1aj3A8 GLU 55 HG2 0.21 0.03 0.00 -0.04 2.34 2.54 1aj3A8 GLU 55 HG3 0.60 -0.06 -0.00 -0.04 2.34 2.83 1aj3A8 LEU 56 H 0.19 0.68 -0.01 -0.55 8.37 8.68 1aj3A8 LEU 56 HA 0.38 -0.03 0.43 -0.75 4.35 4.37 1aj3A8 LEU 56 HB2 0.10 0.16 0.16 -0.04 1.64 2.02 1aj3A8 LEU 56 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 1aj3A8 LEU 56 HG 0.14 -0.07 0.07 -0.04 1.64 1.74 1aj3A8 LEU 56 HD13 0.06 0.00 0.00 -0.04 0.93 0.95 1aj3A8 LEU 56 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1aj3A8 ALA 57 H 0.11 0.64 -0.23 -0.55 8.40 8.37 1aj3A8 ALA 57 HA 0.05 -0.03 0.46 -0.75 4.34 4.07 1aj3A8 ALA 57 HB3 0.05 0.02 0.13 -0.04 1.41 1.56 1aj3A8 ALA 58 H 0.11 0.60 -0.14 -0.55 8.40 8.42 1aj3A8 ALA 58 HA 0.06 0.02 0.58 -0.75 4.34 4.25 1aj3A8 ALA 58 HB3 0.21 0.01 0.10 -0.04 1.41 1.70 1aj3A8 HIS 59 H 0.10 0.45 -0.16 -0.55 8.41 8.25 1aj3A8 HIS 59 HA -1.02 0.00 0.52 -0.75 4.63 3.38 1aj3A8 HIS 59 HB2 0.12 0.11 0.20 -0.04 3.26 3.65 1aj3A8 HIS 59 HB3 -0.25 -0.09 -0.02 -0.04 3.20 2.80 1aj3A8 HIS 59 HD2 -1.16 -0.07 -0.00 -0.04 6.97 5.69 1aj3A8 HIS 59 HE1 0.52 -0.01 -0.06 -0.04 7.75 8.15 1aj3A8 GLU 60 H 0.02 0.56 -0.08 -0.55 8.60 8.56 1aj3A8 GLU 60 HA -0.07 -0.04 0.40 -0.75 4.29 3.82 1aj3A8 GLU 60 HB2 0.01 0.21 0.20 -0.04 2.09 2.47 1aj3A8 GLU 60 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1aj3A8 GLU 60 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1aj3A8 GLU 60 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 1aj3A8 PRO 61 HA -0.06 0.00 0.37 -0.51 4.44 4.24 1aj3A8 PRO 61 HB2 -0.04 0.05 0.05 -0.04 2.28 2.30 1aj3A8 PRO 61 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1aj3A8 PRO 61 HG2 -0.00 0.09 0.14 -0.04 2.03 2.21 1aj3A8 PRO 61 HG3 -0.01 -0.03 0.10 -0.04 2.03 2.04 1aj3A8 PRO 61 HD2 -0.06 0.08 -0.26 -0.04 3.68 3.40 1aj3A8 PRO 61 HD3 -0.02 0.11 0.18 -0.04 3.65 3.88 1aj3A8 ALA 62 H -0.19 0.43 -0.20 -0.55 8.40 7.90 1aj3A8 ALA 62 HA -0.11 -0.01 0.38 -0.75 4.34 3.84 1aj3A8 ALA 62 HB3 -0.40 0.02 0.13 -0.04 1.41 1.12 1aj3A8 ILE 63 H -0.46 0.69 -0.09 -0.55 8.25 7.85 1aj3A8 ILE 63 HA -0.34 -0.01 0.49 -0.75 4.18 3.56 1aj3A8 ILE 63 HB -0.39 0.26 0.21 -0.04 1.89 1.92 1aj3A8 ILE 63 HG12 -1.38 -0.01 0.01 -0.04 1.49 0.08 1aj3A8 ILE 63 HG13 -0.49 -0.08 0.03 -0.04 1.21 0.63 1aj3A8 ILE 63 HG23 -0.15 -0.03 -0.14 -0.04 0.93 0.57 1aj3A8 ILE 63 HD13 -1.21 0.05 0.04 -0.04 0.88 -0.28 1aj3A8 GLN 64 H -0.16 0.72 0.08 -0.55 8.47 8.56 1aj3A8 GLN 64 HA -0.07 -0.06 0.37 -0.75 4.36 3.85 1aj3A8 GLN 64 HB2 -0.08 0.28 0.19 -0.04 2.15 2.50 1aj3A8 GLN 64 HB3 -0.05 -0.07 -0.03 -0.04 2.02 1.83 1aj3A8 GLN 64 HG2 -0.04 -0.01 -0.00 -0.04 2.40 2.31 1aj3A8 GLN 64 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.28 1aj3A8 GLN 64 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 1aj3A8 GLN 64 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.55 1aj3A8 GLY 65 H -0.10 0.67 -0.25 -0.55 8.43 8.21 1aj3A8 GLY 65 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.76 1aj3A8 GLY 65 HA3 -0.06 0.12 0.31 -0.51 4.01 3.88 1aj3A8 VAL 66 H -0.11 0.47 -0.14 -0.55 8.24 7.91 1aj3A8 VAL 66 HA 0.06 -0.06 0.42 -0.75 4.13 3.79 1aj3A8 VAL 66 HB -0.18 0.14 0.21 -0.04 2.12 2.25 1aj3A8 VAL 66 HG13 -0.03 -0.04 -0.10 -0.04 0.97 0.76 1aj3A8 VAL 66 HG23 -0.23 0.02 0.09 -0.04 0.95 0.79 1aj3A8 LEU 67 H -0.07 0.62 -0.04 -0.55 8.37 8.33 1aj3A8 LEU 67 HA -0.03 -0.05 0.37 -0.75 4.35 3.88 1aj3A8 LEU 67 HB2 -0.05 0.07 0.08 -0.04 1.64 1.70 1aj3A8 LEU 67 HB3 -0.04 0.07 0.13 -0.04 1.64 1.76 1aj3A8 LEU 67 HG -0.02 -0.06 0.03 -0.04 1.64 1.55 1aj3A8 LEU 67 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1aj3A8 LEU 67 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.68 1aj3A8 ASP 68 H -0.05 0.91 -0.04 -0.55 8.40 8.68 1aj3A8 ASP 68 HA -0.06 -0.03 0.37 -0.75 4.63 4.17 1aj3A8 ASP 68 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 1aj3A8 ASP 68 HB3 -0.04 0.16 0.15 -0.04 2.70 2.92 1aj3A8 THR 69 H -0.05 0.62 -0.12 -0.55 8.28 8.18 1aj3A8 THR 69 HA -0.09 -0.01 0.45 -0.75 4.39 3.98 1aj3A8 THR 69 HB 0.07 0.08 0.19 -0.04 4.32 4.62 1aj3A8 THR 69 HG23 0.06 -0.05 0.00 -0.04 1.22 1.20 1aj3A8 GLY 70 H -0.30 0.78 0.02 -0.55 8.43 8.39 1aj3A8 GLY 70 HA2 -1.06 -0.07 0.42 -0.51 4.01 2.79 1aj3A8 GLY 70 HA3 -0.50 0.07 0.32 -0.51 4.01 3.40 1aj3A8 LYS 71 H -0.17 0.72 -0.22 -0.55 8.42 8.20 1aj3A8 LYS 71 HA -0.10 -0.04 0.44 -0.75 4.32 3.86 1aj3A8 LYS 71 HB2 -0.07 -0.02 0.07 -0.04 1.87 1.81 1aj3A8 LYS 71 HB3 -0.08 0.22 0.19 -0.04 1.79 2.08 1aj3A8 LYS 71 HG2 -0.06 -0.00 -0.27 -0.04 1.46 1.09 1aj3A8 LYS 71 HG3 -0.05 -0.07 0.03 -0.04 1.46 1.34 1aj3A8 LYS 71 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1aj3A8 LYS 71 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.61 1aj3A8 LYS 71 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1aj3A8 LYS 71 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.90 1aj3A8 LYS 72 H -0.14 0.52 -0.21 -0.55 8.42 8.03 1aj3A8 LYS 72 HA -0.07 0.01 0.45 -0.75 4.32 3.96 1aj3A8 LYS 72 HB2 -0.10 0.19 0.31 -0.04 1.87 2.22 1aj3A8 LYS 72 HB3 -0.08 -0.07 0.03 -0.04 1.79 1.64 1aj3A8 LYS 72 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 1aj3A8 LYS 72 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.43 1aj3A8 LYS 72 HD2 -0.06 0.05 -0.02 -0.04 1.69 1.62 1aj3A8 LYS 72 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 1aj3A8 LYS 72 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1aj3A8 LYS 72 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1aj3A8 LEU 73 H -0.20 0.45 -0.10 -0.55 8.37 7.98 1aj3A8 LEU 73 HA -0.07 0.02 0.42 -0.75 4.35 3.97 1aj3A8 LEU 73 HB2 -0.16 0.06 0.02 -0.04 1.64 1.52 1aj3A8 LEU 73 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.54 1aj3A8 LEU 73 HG -0.41 0.28 0.19 -0.04 1.64 1.66 1aj3A8 LEU 73 HD13 -0.44 -0.04 0.00 -0.04 0.93 0.41 1aj3A8 LEU 73 HD23 -0.08 -0.05 0.01 -0.04 0.89 0.73 1aj3A8 SER 74 H -0.12 0.50 -0.23 -0.55 8.46 8.06 1aj3A8 SER 74 HA -0.05 -0.12 0.37 -0.75 4.49 3.95 1aj3A8 SER 74 HB2 -0.07 0.19 0.23 -0.04 3.95 4.26 1aj3A8 SER 74 HB3 -0.04 -0.07 0.02 -0.04 3.93 3.80 1aj3A8 ASP 75 H -0.06 0.72 -0.06 -0.55 8.40 8.46 1aj3A8 ASP 75 HA -0.03 -0.01 0.37 -0.75 4.63 4.21 1aj3A8 ASP 75 HB2 -0.03 0.06 0.19 -0.04 2.71 2.88 1aj3A8 ASP 75 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.63 1aj3A8 ASP 76 H -0.03 0.33 -0.10 -0.55 8.40 8.05 1aj3A8 ASP 76 HA -0.01 0.08 0.51 -0.75 4.63 4.45 1aj3A8 ASP 76 HB2 -0.01 -0.01 -0.03 -0.04 2.71 2.62 1aj3A8 ASP 76 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1aj3A8 ASN 77 H -0.03 0.43 -0.16 -0.55 8.53 8.22 1aj3A8 ASN 77 HA -0.01 -0.00 0.39 -0.75 4.76 4.38 1aj3A8 ASN 77 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 1aj3A8 ASN 77 HB3 -0.02 -0.03 0.12 -0.04 2.79 2.82 1aj3A8 ASN 77 HD21 -0.00 0.01 0.07 -0.04 7.03 7.07 1aj3A8 ASN 77 HD22 0.00 0.36 -0.03 -0.04 7.74 8.03 1aj3A8 THR 78 H -0.02 0.67 -0.13 -0.55 8.28 8.25 1aj3A8 THR 78 HA -0.01 0.05 0.38 -0.75 4.39 4.05 1aj3A8 THR 78 HB -0.01 0.01 0.36 -0.04 4.32 4.64 1aj3A8 THR 78 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.16 1aj3A8 ILE 79 H -0.00 0.80 0.08 -0.55 8.25 8.58 1aj3A8 ILE 79 HA -0.00 0.06 0.86 -0.75 4.18 4.35 1aj3A8 ILE 79 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1aj3A8 ILE 79 HG12 -0.00 0.05 0.20 -0.04 1.49 1.70 1aj3A8 ILE 79 HG13 0.00 0.06 0.26 -0.04 1.21 1.49 1aj3A8 ILE 79 HG23 0.00 0.00 0.01 -0.04 0.93 0.91 1aj3A8 ILE 79 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 1aj3A8 GLY 80 H -0.00 0.16 0.09 -0.55 8.43 8.13 1aj3A8 GLY 80 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 1aj3A8 GLY 80 HA3 0.00 0.29 0.69 -0.51 4.01 4.48 1aj3A8 LYS 81 H -0.01 0.28 -0.17 -0.55 8.42 7.96 1aj3A8 LYS 81 HA -0.02 0.06 0.31 -0.75 4.32 3.91 1aj3A8 LYS 81 HB2 -0.02 0.03 -0.00 -0.04 1.87 1.83 1aj3A8 LYS 81 HB3 -0.03 0.06 0.13 -0.04 1.79 1.91 1aj3A8 LYS 81 HG2 -0.01 0.22 0.08 -0.04 1.46 1.70 1aj3A8 LYS 81 HG3 -0.01 -0.29 0.13 -0.04 1.46 1.25 1aj3A8 LYS 81 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.47 1aj3A8 LYS 81 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1aj3A8 LYS 81 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1aj3A8 LYS 81 HE3 -0.01 0.07 0.05 -0.04 2.99 3.06 1aj3A8 GLU 82 H -0.00 0.05 -0.34 -0.55 8.60 7.76 1aj3A8 GLU 82 HA 0.00 0.08 0.34 -0.75 4.29 3.97 1aj3A8 GLU 82 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1aj3A8 GLU 82 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1aj3A8 GLU 82 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1aj3A8 GLU 82 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1aj3A8 GLU 83 H 0.01 0.23 -0.17 -0.55 8.60 8.13 1aj3A8 GLU 83 HA 0.02 0.04 0.39 -0.75 4.29 3.99 1aj3A8 GLU 83 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 1aj3A8 GLU 83 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 1aj3A8 GLU 83 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1aj3A8 GLU 83 HG3 0.02 -0.02 -0.10 -0.04 2.34 2.20 1aj3A8 ILE 84 H 0.01 0.33 -0.18 -0.55 8.25 7.86 1aj3A8 ILE 84 HA 0.05 -0.00 0.37 -0.75 4.18 3.84 1aj3A8 ILE 84 HB -0.02 0.15 0.13 -0.04 1.89 2.10 1aj3A8 ILE 84 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 1aj3A8 ILE 84 HG13 -0.01 0.07 -0.07 -0.04 1.21 1.16 1aj3A8 ILE 84 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.82 1aj3A8 ILE 84 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 1aj3A8 GLN 85 H 0.01 0.67 -0.11 -0.55 8.47 8.49 1aj3A8 GLN 85 HA 0.02 -0.02 0.36 -0.75 4.36 3.96 1aj3A8 GLN 85 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 1aj3A8 GLN 85 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 1aj3A8 GLN 85 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 1aj3A8 GLN 85 HG3 0.01 -0.03 0.02 -0.04 2.39 2.36 1aj3A8 GLN 85 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1aj3A8 GLN 85 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1aj3A8 GLN 86 H 0.02 0.57 -0.13 -0.55 8.47 8.39 1aj3A8 GLN 86 HA 0.04 0.00 0.40 -0.75 4.36 4.04 1aj3A8 GLN 86 HB2 0.02 0.05 0.15 -0.04 2.15 2.34 1aj3A8 GLN 86 HB3 0.03 0.06 0.12 -0.04 2.02 2.20 1aj3A8 GLN 86 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1aj3A8 GLN 86 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1aj3A8 GLN 86 HE21 0.04 -0.00 0.03 -0.04 6.97 6.99 1aj3A8 GLN 86 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 1aj3A8 ARG 87 H 0.04 0.65 -0.05 -0.55 8.46 8.54 1aj3A8 ARG 87 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 1aj3A8 ARG 87 HB2 0.04 0.09 0.14 -0.04 1.90 2.12 1aj3A8 ARG 87 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 1aj3A8 ARG 87 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.58 1aj3A8 ARG 87 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 1aj3A8 ARG 87 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1aj3A8 ARG 87 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1aj3A8 LEU 88 H 0.07 0.80 -0.01 -0.55 8.37 8.69 1aj3A8 LEU 88 HA 0.10 -0.02 0.44 -0.75 4.35 4.11 1aj3A8 LEU 88 HB2 0.07 0.13 0.12 -0.04 1.64 1.91 1aj3A8 LEU 88 HB3 0.07 0.05 0.01 -0.04 1.64 1.73 1aj3A8 LEU 88 HG 0.04 -0.01 -0.02 -0.04 1.64 1.61 1aj3A8 LEU 88 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1aj3A8 LEU 88 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 1aj3A8 ALA 89 H 0.08 0.62 -0.25 -0.55 8.40 8.30 1aj3A8 ALA 89 HA 0.10 -0.04 0.41 -0.75 4.34 4.06 1aj3A8 ALA 89 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1aj3A8 GLN 90 H 0.11 0.46 -0.39 -0.55 8.47 8.10 1aj3A8 GLN 90 HA 0.14 0.01 0.48 -0.75 4.36 4.23 1aj3A8 GLN 90 HB2 0.09 0.11 0.22 -0.04 2.15 2.53 1aj3A8 GLN 90 HB3 0.11 -0.00 0.07 -0.04 2.02 2.15 1aj3A8 GLN 90 HG2 0.09 -0.02 0.03 -0.04 2.40 2.47 1aj3A8 GLN 90 HG3 0.21 -0.05 0.04 -0.04 2.39 2.54 1aj3A8 GLN 90 HE21 0.13 -0.02 0.04 -0.04 6.97 7.07 1aj3A8 GLN 90 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1aj3A8 PHE 91 H 0.24 0.40 -0.08 -0.55 8.34 8.35 1aj3A8 PHE 91 HA 0.05 0.01 0.43 -0.75 4.62 4.36 1aj3A8 PHE 91 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.22 1aj3A8 PHE 91 HB3 0.03 0.18 0.21 -0.04 3.06 3.44 1aj3A8 PHE 91 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.15 1aj3A8 PHE 91 HE2 -0.18 0.09 -0.27 -0.04 7.38 6.97 1aj3A8 PHE 91 HZ -0.09 0.05 0.04 -0.04 7.32 7.28 1aj3A8 VAL 92 H 0.26 0.48 -0.14 -0.55 8.24 8.29 1aj3A8 VAL 92 HA 0.27 -0.00 0.35 -0.75 4.13 3.99 1aj3A8 VAL 92 HB 0.14 0.14 0.14 -0.04 2.12 2.49 1aj3A8 VAL 92 HG13 0.23 -0.01 -0.06 -0.04 0.97 1.09 1aj3A8 VAL 92 HG23 0.21 0.05 0.04 -0.04 0.95 1.20 1aj3A8 ASP 93 H 0.12 0.54 -0.18 -0.55 8.40 8.33 1aj3A8 ASP 93 HA 0.00 -0.02 0.36 -0.75 4.63 4.22 1aj3A8 ASP 93 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.62 1aj3A8 ASP 93 HB3 0.10 0.19 0.25 -0.04 2.70 3.20 1aj3A8 HIS 94 H 0.22 0.52 -0.14 -0.55 8.41 8.46 1aj3A8 HIS 94 HA -0.01 -0.02 0.41 -0.75 4.63 4.26 1aj3A8 HIS 94 HB2 -0.08 0.16 0.25 -0.04 3.26 3.54 1aj3A8 HIS 94 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.13 1aj3A8 HIS 94 HD2 0.03 -0.02 0.02 -0.04 6.97 6.96 1aj3A8 HIS 94 HE1 0.03 -0.03 0.00 -0.04 7.75 7.72 1aj3A8 TRP 95 H 0.01 0.75 0.03 -0.55 7.97 8.21 1aj3A8 TRP 95 HA -0.04 -0.06 0.36 -0.75 4.62 4.12 1aj3A8 TRP 95 HB2 -0.58 -0.02 0.10 -0.04 3.23 2.68 1aj3A8 TRP 95 HB3 -0.22 0.15 0.18 -0.04 3.23 3.31 1aj3A8 TRP 95 HD1 0.33 -0.04 0.05 -0.04 7.22 7.52 1aj3A8 TRP 95 HE1 0.13 0.01 -0.03 -0.04 10.20 10.26 1aj3A8 TRP 95 HE3 -0.08 0.00 -0.01 -0.04 7.59 7.46 1aj3A8 TRP 95 HZ2 -1.18 0.01 -0.04 -0.04 7.44 6.19 1aj3A8 TRP 95 HZ3 -0.08 -0.02 -0.04 -0.04 7.13 6.96 1aj3A8 TRP 95 HH2 -0.17 -0.00 -0.05 -0.04 7.19 6.93 1aj3A8 LYS 96 H -0.03 0.77 -0.29 -0.55 8.42 8.32 1aj3A8 LYS 96 HA -0.50 -0.05 0.40 -0.75 4.32 3.42 1aj3A8 LYS 96 HB2 -0.10 0.13 0.17 -0.04 1.87 2.02 1aj3A8 LYS 96 HB3 -0.12 0.00 0.14 -0.04 1.79 1.77 1aj3A8 LYS 96 HG2 -0.23 -0.06 0.03 -0.04 1.46 1.16 1aj3A8 LYS 96 HG3 -0.18 -0.02 0.01 -0.04 1.46 1.22 1aj3A8 LYS 96 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 1aj3A8 LYS 96 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.49 1aj3A8 LYS 96 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1aj3A8 LYS 96 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1aj3A8 GLU 97 H -0.09 0.54 0.08 -0.55 8.60 8.58 1aj3A8 GLU 97 HA -0.08 -0.03 0.41 -0.75 4.29 3.83 1aj3A8 GLU 97 HB2 -0.07 -0.05 0.13 -0.04 2.09 2.05 1aj3A8 GLU 97 HB3 -0.08 0.13 0.24 -0.04 1.99 2.24 1aj3A8 GLU 97 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1aj3A8 GLU 97 HG3 -0.01 0.06 -0.19 -0.04 2.34 2.16 1aj3A8 LEU 98 H -0.01 0.55 -0.21 -0.55 8.37 8.16 1aj3A8 LEU 98 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 1aj3A8 LEU 98 HB2 0.15 0.04 0.10 -0.04 1.64 1.88 1aj3A8 LEU 98 HB3 0.22 0.07 0.06 -0.04 1.64 1.96 1aj3A8 LEU 98 HG 0.18 -0.02 0.02 -0.04 1.64 1.78 1aj3A8 LEU 98 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 1aj3A8 LEU 98 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 1aj3A8 LYS 99 H -0.20 0.74 -0.00 -0.55 8.42 8.40 1aj3A8 LYS 99 HA -0.05 -0.02 0.40 -0.75 4.32 3.89 1aj3A8 LYS 99 HB2 -0.65 0.18 0.23 -0.04 1.87 1.58 1aj3A8 LYS 99 HB3 -0.35 -0.03 0.01 -0.04 1.79 1.37 1aj3A8 LYS 99 HG2 -0.20 -0.03 0.04 -0.04 1.46 1.23 1aj3A8 LYS 99 HG3 -1.17 -0.01 -0.01 -0.04 1.46 0.22 1aj3A8 LYS 99 HD2 -0.29 -0.02 -0.02 -0.04 1.69 1.31 1aj3A8 LYS 99 HD3 -0.46 -0.01 -0.02 -0.04 1.68 1.15 1aj3A8 LYS 99 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.80 1aj3A8 LYS 99 HE3 -0.17 0.02 -0.13 -0.04 2.99 2.67 1aj3A8 GLN 100 H -0.15 0.71 -0.07 -0.55 8.47 8.41 1aj3A8 GLN 100 HA -0.08 -0.02 0.39 -0.75 4.36 3.90 1aj3A8 GLN 100 HB2 -0.08 0.15 0.21 -0.04 2.15 2.39 1aj3A8 GLN 100 HB3 -0.06 -0.04 0.00 -0.04 2.02 1.88 1aj3A8 GLN 100 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.23 1aj3A8 GLN 100 HG3 -0.08 -0.04 0.03 -0.04 2.39 2.26 1aj3A8 GLN 100 HE21 -0.11 -0.01 -0.05 -0.04 6.97 6.76 1aj3A8 GLN 100 HE22 -0.19 -0.02 -0.07 -0.04 7.69 7.37 1aj3A8 LEU 101 H -0.04 0.68 -0.02 -0.55 8.37 8.44 1aj3A8 LEU 101 HA -0.02 -0.03 0.39 -0.75 4.35 3.94 1aj3A8 LEU 101 HB2 0.00 0.13 0.19 -0.04 1.64 1.92 1aj3A8 LEU 101 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 1aj3A8 LEU 101 HG -0.02 0.10 0.11 -0.04 1.64 1.79 1aj3A8 LEU 101 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1aj3A8 LEU 101 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1aj3A8 ALA 102 H 0.00 0.63 -0.19 -0.55 8.40 8.29 1aj3A8 ALA 102 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1aj3A8 ALA 102 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1aj3A8 ALA 103 H -0.02 0.62 -0.07 -0.55 8.40 8.39 1aj3A8 ALA 103 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 1aj3A8 ALA 103 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1aj3A8 ALA 104 H -0.01 0.60 -0.11 -0.55 8.40 8.33 1aj3A8 ALA 104 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 1aj3A8 ALA 104 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1aj3A8 ARG 105 H 0.00 0.59 -0.10 -0.55 8.46 8.40 1aj3A8 ARG 105 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 1aj3A8 ARG 105 HB2 0.02 0.12 0.19 -0.04 1.90 2.19 1aj3A8 ARG 105 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 1aj3A8 ARG 105 HG2 0.00 -0.04 0.08 -0.04 1.67 1.67 1aj3A8 ARG 105 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1aj3A8 ARG 105 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1aj3A8 ARG 105 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.09 1aj3A8 GLY 106 H 0.01 0.54 -0.20 -0.55 8.43 8.23 1aj3A8 GLY 106 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1aj3A8 GLY 106 HA3 0.02 -0.01 0.29 -0.51 4.01 3.79 1aj3A8 GLN 107 H 0.01 0.40 -0.66 -0.55 8.47 7.67 1aj3A8 GLN 107 HA 0.01 -0.04 0.19 -0.75 4.36 3.76 1aj3A8 GLN 107 HB2 0.00 0.10 0.14 -0.04 2.15 2.36 1aj3A8 GLN 107 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1aj3A8 GLN 107 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 1aj3A8 GLN 107 HG3 0.01 -0.04 0.06 -0.04 2.39 2.37 1aj3A8 GLN 107 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1aj3A8 GLN 107 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.57