============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 1 0.840 30.526 1.232 12.403 -99.200 -91.000 TYR 3 0.840 28.007 -7.737 14.008 -99.200 -91.000 PHE 5 1.000 22.616 -5.724 11.859 -99.200 -91.000 TYR 7 0.840 17.400 -1.770 9.536 -99.200 -91.000 HIS 22 0.900 14.662 14.754 10.150 -99.200 -91.000 PHE 24 1.000 16.460 4.383 14.260 -99.200 -91.000 PHE 33 1.000 22.244 6.433 3.345 -99.200 -91.000 TRP 50 1.040 18.992 5.111 -0.341 -99.200 -91.000 TRP6 50 1.020 20.505 4.080 -1.856 -99.200 -91.000 TYR 58 0.840 21.330 0.401 1.115 -99.200 -91.000 TYR 59 0.840 16.079 -2.388 -3.298 -99.200 -91.000 TYR 69 0.840 -0.306 -0.523 7.164 -99.200 -91.000 TYR 77 0.840 -3.881 -4.042 4.727 -99.200 -91.000 HIS 79 0.900 -1.292 0.276 -4.156 -99.200 -91.000 TRP 83 1.040 4.827 -0.932 -1.834 -99.200 -91.000 TRP6 83 1.020 6.482 0.146 -3.119 -99.200 -91.000 TYR 114 0.840 -2.268 -4.736 16.216 -99.200 -91.000 PHE 120 1.000 0.357 -8.712 3.661 -99.200 -91.000 PHE 128 1.000 0.908 -4.576 12.165 -99.200 -91.000 PHE 143 1.000 13.978 2.820 11.419 -99.200 -91.000 TYR 151 0.840 24.122 -9.835 17.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aedA1 TYR 8 HA -0.04 -0.09 0.17 -0.75 4.56 3.85 2aedA1 TYR 8 HB2 -0.04 -0.02 -0.16 -0.04 3.06 2.80 2aedA1 TYR 8 HB3 -0.05 -0.06 -0.17 -0.04 2.98 2.67 2aedA1 TYR 8 HD2 -0.03 0.04 -0.17 -0.04 7.15 6.95 2aedA1 TYR 8 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.69 2aedA1 SER 9 H 0.10 0.63 0.34 -0.55 8.46 8.98 2aedA1 SER 9 HA -0.18 0.19 0.87 -0.75 4.49 4.61 2aedA1 SER 9 HB2 -0.11 0.02 0.09 -0.04 3.95 3.91 2aedA1 SER 9 HB3 -0.34 -0.01 0.13 -0.04 3.93 3.66 2aedA1 TYR 10 H 0.21 0.19 0.29 -0.55 8.29 8.43 2aedA1 TYR 10 HA 0.15 0.20 0.80 -0.75 4.56 4.95 2aedA1 TYR 10 HB2 -0.17 -0.08 -0.04 -0.04 3.06 2.72 2aedA1 TYR 10 HB3 0.15 0.04 -0.05 -0.04 2.98 3.08 2aedA1 TYR 10 HD2 0.14 -0.02 -0.06 -0.04 7.15 7.16 2aedA1 TYR 10 HE2 0.20 -0.01 -0.03 -0.04 6.85 6.97 2aedA1 ILE 11 H 0.33 0.32 0.14 -0.55 8.25 8.48 2aedA1 ILE 11 HA -0.00 0.31 0.91 -0.75 4.18 4.64 2aedA1 ILE 11 HB 0.17 -0.00 0.13 -0.04 1.89 2.14 2aedA1 ILE 11 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 2aedA1 ILE 11 HG13 0.31 -0.05 -0.51 -0.04 1.21 0.92 2aedA1 ILE 11 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.78 2aedA1 ILE 11 HD13 0.21 -0.00 -0.08 -0.04 0.88 0.97 2aedA1 PHE 12 H 0.07 0.55 0.21 -0.55 8.34 8.62 2aedA1 PHE 12 HA 0.10 0.21 1.03 -0.75 4.62 5.21 2aedA1 PHE 12 HB2 0.06 -0.05 0.09 -0.04 3.15 3.20 2aedA1 PHE 12 HB3 0.30 0.02 -0.04 -0.04 3.06 3.30 2aedA1 PHE 12 HD2 0.17 0.04 -0.28 -0.04 7.28 7.17 2aedA1 PHE 12 HE2 0.00 0.11 -0.04 -0.04 7.38 7.41 2aedA1 PHE 12 HZ -0.03 0.03 -0.12 -0.04 7.32 7.16 2aedA1 LYS 13 H 0.14 0.26 0.20 -0.55 8.42 8.47 2aedA1 LYS 13 HA 0.13 0.10 0.93 -0.75 4.32 4.73 2aedA1 LYS 13 HB2 -0.15 0.11 0.11 -0.04 1.87 1.90 2aedA1 LYS 13 HB3 -0.65 0.04 -0.07 -0.04 1.79 1.07 2aedA1 LYS 13 HG2 -0.09 -0.07 -0.04 -0.04 1.46 1.22 2aedA1 LYS 13 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.38 2aedA1 LYS 13 HD2 -0.32 0.12 -0.10 -0.04 1.69 1.36 2aedA1 LYS 13 HD3 -1.02 -0.06 -0.05 -0.04 1.68 0.51 2aedA1 LYS 13 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.98 2aedA1 LYS 13 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2aedA1 TYR 14 H 0.39 0.85 0.42 -0.55 8.29 9.39 2aedA1 TYR 14 HA 0.07 0.31 1.09 -0.75 4.56 5.28 2aedA1 TYR 14 HB2 0.18 0.03 0.20 -0.04 3.06 3.44 2aedA1 TYR 14 HB3 0.12 -0.00 -0.06 -0.04 2.98 2.99 2aedA1 TYR 14 HD2 0.11 -0.07 -0.50 -0.04 7.15 6.65 2aedA1 TYR 14 HE2 0.14 -0.02 -0.10 -0.04 6.85 6.83 2aedA1 ILE 15 H 0.06 0.50 0.37 -0.55 8.25 8.63 2aedA1 ILE 15 HA 0.18 0.24 0.97 -0.75 4.18 4.81 2aedA1 ILE 15 HB -0.18 -0.05 0.12 -0.04 1.89 1.73 2aedA1 ILE 15 HG12 -0.12 0.15 0.15 -0.04 1.49 1.63 2aedA1 ILE 15 HG13 -0.10 -0.13 -0.08 -0.04 1.21 0.85 2aedA1 ILE 15 HG23 -0.30 0.02 -0.02 -0.04 0.93 0.59 2aedA1 ILE 15 HD13 -0.33 0.01 -0.06 -0.04 0.88 0.45 2aedA1 ILE 16 H 0.03 0.60 0.33 -0.55 8.25 8.66 2aedA1 ILE 16 HA -0.06 0.25 0.84 -0.75 4.18 4.46 2aedA1 ILE 16 HB 0.02 -0.10 0.01 -0.04 1.89 1.78 2aedA1 ILE 16 HG12 0.12 0.09 -0.23 -0.04 1.49 1.43 2aedA1 ILE 16 HG13 0.17 -0.00 -0.40 -0.04 1.21 0.93 2aedA1 ILE 16 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2aedA1 ILE 16 HD13 0.22 -0.01 -0.19 -0.04 0.88 0.86 2aedA1 ILE 17 H -0.18 0.75 0.35 -0.55 8.25 8.62 2aedA1 ILE 17 HA -0.37 0.11 0.92 -0.75 4.18 4.09 2aedA1 ILE 17 HB -0.49 -0.04 0.09 -0.04 1.89 1.41 2aedA1 ILE 17 HG12 -0.16 0.13 0.04 -0.04 1.49 1.46 2aedA1 ILE 17 HG13 -0.29 -0.07 -0.24 -0.04 1.21 0.56 2aedA1 ILE 17 HG23 -0.03 0.00 -0.26 -0.04 0.93 0.60 2aedA1 ILE 17 HD13 0.11 0.02 -0.12 -0.04 0.88 0.85 2aedA1 GLY 18 H -1.61 0.24 0.21 -0.55 8.43 6.73 2aedA1 GLY 18 HA2 -1.43 0.05 0.48 -0.51 4.01 2.60 2aedA1 GLY 18 HA3 -0.51 0.16 0.54 -0.51 4.01 3.70 2aedA1 ASP 19 H 0.01 0.19 0.19 -0.55 8.40 8.25 2aedA1 ASP 19 HA 0.35 0.09 0.51 -0.75 4.63 4.82 2aedA1 ASP 19 HB2 0.19 -0.07 0.10 -0.04 2.71 2.89 2aedA1 ASP 19 HB3 0.17 0.09 0.05 -0.04 2.70 2.98 2aedA1 MET 20 H 0.12 0.14 0.18 -0.55 8.47 8.36 2aedA1 MET 20 HA 0.03 0.02 0.49 -0.75 4.52 4.30 2aedA1 MET 20 HB2 0.06 0.00 0.14 -0.04 2.15 2.31 2aedA1 MET 20 HB3 0.04 0.04 0.04 -0.04 2.03 2.12 2aedA1 MET 20 HG2 0.05 0.05 0.08 -0.04 2.63 2.77 2aedA1 MET 20 HG3 0.09 -0.02 0.13 -0.04 2.56 2.72 2aedA1 MET 20 HE3 0.04 0.02 0.03 -0.04 2.10 2.14 2aedA1 GLY 21 H 0.02 0.10 0.20 -0.55 8.43 8.21 2aedA1 GLY 21 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2aedA1 GLY 21 HA3 0.03 0.18 0.32 -0.51 4.01 4.03 2aedA1 VAL 22 H 0.00 0.30 -0.20 -0.55 8.24 7.79 2aedA1 VAL 22 HA 0.02 0.12 0.43 -0.75 4.13 3.94 2aedA1 VAL 22 HB -0.02 -0.04 -0.43 -0.04 2.12 1.60 2aedA1 VAL 22 HG13 0.06 0.05 -0.15 -0.04 0.97 0.88 2aedA1 VAL 22 HG23 -0.07 0.08 -0.25 -0.04 0.95 0.67 2aedA1 GLY 23 H -0.00 -0.06 -0.13 -0.55 8.43 7.69 2aedA1 GLY 23 HA2 0.01 0.03 0.16 -0.51 4.01 3.70 2aedA1 GLY 23 HA3 0.00 0.18 0.78 -0.51 4.01 4.45 2aedA1 LYS 24 H -0.01 0.02 0.02 -0.55 8.42 7.90 2aedA1 LYS 24 HA 0.01 0.14 0.28 -0.75 4.32 4.00 2aedA1 LYS 24 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.85 2aedA1 LYS 24 HB3 -0.01 0.13 -0.10 -0.04 1.79 1.77 2aedA1 LYS 24 HG2 -0.10 0.06 -0.22 -0.04 1.46 1.16 2aedA1 LYS 24 HG3 -0.08 -0.15 -0.10 -0.04 1.46 1.09 2aedA1 LYS 24 HD2 -0.15 0.11 -0.37 -0.04 1.69 1.23 2aedA1 LYS 24 HD3 -0.29 0.00 -0.45 -0.04 1.68 0.90 2aedA1 LYS 24 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2aedA1 LYS 24 HE3 -0.15 0.07 -0.04 -0.04 2.99 2.83 2aedA1 SER 25 H 0.03 0.09 -0.01 -0.55 8.46 8.03 2aedA1 SER 25 HA 0.09 0.24 0.39 -0.75 4.49 4.46 2aedA1 SER 25 HB2 0.03 -0.14 0.05 -0.04 3.95 3.85 2aedA1 SER 25 HB3 0.05 -0.12 -0.08 -0.04 3.93 3.73 2aedA1 CYS 26 H 0.04 -0.03 -0.44 -0.55 8.50 7.52 2aedA1 CYS 26 HA 0.06 0.10 0.26 -0.75 4.58 4.24 2aedA1 CYS 26 HB2 0.02 -0.07 -0.03 -0.04 2.97 2.85 2aedA1 CYS 26 HB3 0.04 0.02 -0.05 -0.04 2.97 2.94 2aedA1 LEU 27 H 0.08 0.63 -0.16 -0.55 8.37 8.36 2aedA1 LEU 27 HA 0.14 -0.06 0.45 -0.75 4.35 4.14 2aedA1 LEU 27 HB2 0.11 0.14 0.12 -0.04 1.64 1.97 2aedA1 LEU 27 HB3 0.24 0.02 -0.12 -0.04 1.64 1.74 2aedA1 LEU 27 HG 0.04 0.02 0.02 -0.04 1.64 1.69 2aedA1 LEU 27 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 2aedA1 LEU 27 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 2aedA1 LEU 28 H 0.15 0.51 -0.26 -0.55 8.37 8.22 2aedA1 LEU 28 HA 0.10 0.04 0.33 -0.75 4.35 4.06 2aedA1 LEU 28 HB2 0.14 0.10 -0.02 -0.04 1.64 1.82 2aedA1 LEU 28 HB3 0.11 0.07 -0.03 -0.04 1.64 1.75 2aedA1 LEU 28 HG 0.10 -0.03 -0.23 -0.04 1.64 1.44 2aedA1 LEU 28 HD13 0.13 0.01 -0.49 -0.04 0.93 0.54 2aedA1 LEU 28 HD23 -0.03 -0.02 -0.36 -0.04 0.89 0.45 2aedA1 HIS 29 H 0.17 0.58 -0.08 -0.55 8.41 8.53 2aedA1 HIS 29 HA -0.02 0.05 0.42 -0.75 4.63 4.33 2aedA1 HIS 29 HB2 0.02 -0.03 0.14 -0.04 3.26 3.35 2aedA1 HIS 29 HB3 0.02 0.06 0.09 -0.04 3.20 3.32 2aedA1 HIS 29 HD2 -0.01 0.03 -0.14 -0.04 6.97 6.81 2aedA1 HIS 29 HE1 -0.01 0.02 -0.14 -0.04 7.75 7.58 2aedA1 GLN 30 H 0.14 0.59 -0.11 -0.55 8.47 8.55 2aedA1 GLN 30 HA 0.06 0.03 0.46 -0.75 4.36 4.15 2aedA1 GLN 30 HB2 0.10 0.13 0.16 -0.04 2.15 2.50 2aedA1 GLN 30 HB3 0.12 -0.01 0.19 -0.04 2.02 2.27 2aedA1 GLN 30 HG2 0.08 -0.14 0.03 -0.04 2.40 2.33 2aedA1 GLN 30 HG3 0.08 -0.02 -0.17 -0.04 2.39 2.24 2aedA1 GLN 30 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2aedA1 GLN 30 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2aedA1 PHE 31 H 0.12 0.51 -0.21 -0.55 8.34 8.20 2aedA1 PHE 31 HA -0.15 -0.01 0.30 -0.75 4.62 4.00 2aedA1 PHE 31 HB2 -0.43 -0.02 0.03 -0.04 3.15 2.70 2aedA1 PHE 31 HB3 -0.60 0.09 0.07 -0.04 3.06 2.57 2aedA1 PHE 31 HD2 -0.42 -0.04 -0.18 -0.04 7.28 6.60 2aedA1 PHE 31 HE2 -0.20 -0.03 -0.08 -0.04 7.38 7.02 2aedA1 PHE 31 HZ -0.12 -0.01 -0.13 -0.04 7.32 7.02 2aedA1 THR 32 H -0.14 0.45 -0.16 -0.55 8.28 7.89 2aedA1 THR 32 HA -0.43 0.08 0.27 -0.75 4.39 3.56 2aedA1 THR 32 HB -0.21 0.00 0.09 -0.04 4.32 4.16 2aedA1 THR 32 HG23 -0.14 -0.03 -0.16 -0.04 1.22 0.84 2aedA1 GLU 33 H -0.29 0.49 -0.14 -0.55 8.60 8.12 2aedA1 GLU 33 HA -0.22 0.16 0.95 -0.75 4.29 4.43 2aedA1 GLU 33 HB2 -0.54 0.09 0.05 -0.04 2.09 1.65 2aedA1 GLU 33 HB3 -0.22 -0.08 0.07 -0.04 1.99 1.72 2aedA1 GLU 33 HG2 -0.49 -0.06 -0.18 -0.04 2.34 1.58 2aedA1 GLU 33 HG3 -0.99 -0.10 -0.02 -0.04 2.34 1.20 2aedA1 LYS 34 H -0.16 0.47 -0.07 -0.55 8.42 8.11 2aedA1 THR 43 HA 0.00 -0.07 0.21 -0.75 4.39 3.78 2aedA1 THR 43 HB -0.02 -0.00 0.00 -0.04 4.32 4.26 2aedA1 THR 43 HG23 -0.01 -0.04 -0.10 -0.04 1.22 1.03 2aedA1 ILE 44 H 0.01 0.08 0.08 -0.55 8.25 7.88 2aedA1 ILE 44 HA 0.02 0.10 0.52 -0.75 4.18 4.06 2aedA1 ILE 44 HB 0.03 -0.02 0.08 -0.04 1.89 1.93 2aedA1 ILE 44 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 2aedA1 ILE 44 HG13 0.02 -0.03 0.06 -0.04 1.21 1.22 2aedA1 ILE 44 HG23 0.04 0.02 -0.02 -0.04 0.93 0.92 2aedA1 ILE 44 HD13 0.03 0.00 0.02 -0.04 0.88 0.88 2aedA1 GLY 45 H 0.01 -0.03 -0.15 -0.55 8.43 7.72 2aedA1 GLY 45 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.70 2aedA1 GLY 45 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 2aedA1 VAL 46 H 0.03 0.08 0.09 -0.55 8.24 7.89 2aedA1 VAL 46 HA 0.09 0.01 0.29 -0.75 4.13 3.78 2aedA1 VAL 46 HB 0.13 0.01 0.01 -0.04 2.12 2.22 2aedA1 VAL 46 HG13 0.10 -0.01 -0.01 -0.04 0.97 1.01 2aedA1 VAL 46 HG23 0.27 -0.00 0.07 -0.04 0.95 1.25 2aedA1 GLU 47 H 0.14 0.04 0.26 -0.55 8.60 8.49 2aedA1 GLU 47 HA 0.19 0.16 0.95 -0.75 4.29 4.83 2aedA1 GLU 47 HB2 0.19 0.07 0.12 -0.04 2.09 2.42 2aedA1 GLU 47 HB3 0.16 -0.05 0.16 -0.04 1.99 2.21 2aedA1 GLU 47 HG2 0.23 -0.04 -0.15 -0.04 2.34 2.35 2aedA1 GLU 47 HG3 0.59 0.01 -0.14 -0.04 2.34 2.76 2aedA1 PHE 48 H 0.20 0.05 0.24 -0.55 8.34 8.27 2aedA1 PHE 48 HA 0.07 0.37 1.03 -0.75 4.62 5.34 2aedA1 PHE 48 HB2 -0.30 0.00 -0.16 -0.04 3.15 2.65 2aedA1 PHE 48 HB3 -0.15 -0.06 0.04 -0.04 3.06 2.85 2aedA1 PHE 48 HD2 -0.41 -0.04 -0.10 -0.04 7.28 6.69 2aedA1 PHE 48 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.07 2aedA1 PHE 48 HZ -0.06 -0.00 -0.05 -0.04 7.32 7.17 2aedA1 GLY 49 H -0.96 0.63 0.39 -0.55 8.43 7.95 2aedA1 GLY 49 HA2 -0.23 0.07 0.56 -0.51 4.01 3.90 2aedA1 GLY 49 HA3 -0.21 0.04 0.32 -0.51 4.01 3.65 2aedA1 THR 50 H -0.20 0.26 0.25 -0.55 8.28 8.04 2aedA1 THR 50 HA -0.23 0.36 0.91 -0.75 4.39 4.67 2aedA1 THR 50 HB -0.16 0.06 0.10 -0.04 4.32 4.28 2aedA1 THR 50 HG23 -0.13 -0.03 -0.12 -0.04 1.22 0.90 2aedA1 ARG 51 H -0.16 0.53 0.31 -0.55 8.46 8.58 2aedA1 ARG 51 HA -0.18 0.09 0.54 -0.75 4.34 4.02 2aedA1 ARG 51 HB2 -0.33 0.12 -0.11 -0.04 1.90 1.54 2aedA1 ARG 51 HB3 -0.15 -0.08 -0.06 -0.04 1.80 1.47 2aedA1 ARG 51 HG2 -0.26 -0.04 -0.42 -0.04 1.67 0.91 2aedA1 ARG 51 HG3 -0.27 0.01 0.05 -0.04 1.67 1.41 2aedA1 ARG 51 HD2 -0.61 0.15 -0.02 -0.04 3.22 2.70 2aedA1 ARG 51 HD3 -1.45 -0.09 -0.17 -0.04 3.22 1.47 2aedA1 ILE 52 H -0.14 0.18 0.14 -0.55 8.25 7.88 2aedA1 ILE 52 HA -0.15 0.22 0.96 -0.75 4.18 4.46 2aedA1 ILE 52 HB -0.07 -0.03 0.16 -0.04 1.89 1.91 2aedA1 ILE 52 HG12 -0.10 -0.07 0.04 -0.04 1.49 1.33 2aedA1 ILE 52 HG13 0.00 0.04 0.00 -0.04 1.21 1.21 2aedA1 ILE 52 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 2aedA1 ILE 52 HD13 -0.23 0.00 -0.08 -0.04 0.88 0.53 2aedA1 ILE 53 H -0.10 0.64 0.37 -0.55 8.25 8.61 2aedA1 ILE 53 HA -0.06 0.17 0.88 -0.75 4.18 4.41 2aedA1 ILE 53 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 2aedA1 ILE 53 HG12 -0.08 0.12 0.05 -0.04 1.49 1.53 2aedA1 ILE 53 HG13 -0.09 -0.07 -0.13 -0.04 1.21 0.88 2aedA1 ILE 53 HG23 0.08 0.01 -0.19 -0.04 0.93 0.80 2aedA1 ILE 53 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.73 2aedA1 GLU 54 H -0.03 0.16 0.14 -0.55 8.60 8.32 2aedA1 GLU 54 HA -0.06 0.33 0.83 -0.75 4.29 4.64 2aedA1 GLU 54 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.03 2aedA1 GLU 54 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.02 2aedA1 GLU 54 HG2 -0.03 -0.04 -0.12 -0.04 2.34 2.12 2aedA1 GLU 54 HG3 -0.05 -0.07 -0.24 -0.04 2.34 1.94 2aedA1 VAL 55 H -0.12 0.76 0.14 -0.55 8.24 8.47 2aedA1 VAL 55 HA -0.05 0.08 0.81 -0.75 4.13 4.21 2aedA1 SER 56 H -0.06 0.15 0.08 -0.55 8.46 8.08 2aedA1 SER 56 HA -0.03 0.01 0.30 -0.75 4.49 4.02 2aedA1 SER 56 HB2 -0.47 0.18 0.10 -0.04 3.95 3.72 2aedA1 SER 56 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 2aedA1 GLY 57 H -0.06 0.02 -0.15 -0.55 8.43 7.69 2aedA1 GLY 57 HA2 -0.03 -0.03 0.21 -0.51 4.01 3.65 2aedA1 GLY 57 HA3 -0.02 0.10 0.42 -0.51 4.01 4.01 2aedA1 GLN 58 H -0.15 0.10 -0.56 -0.55 8.47 7.31 2aedA1 GLN 58 HA -0.01 0.17 0.94 -0.75 4.36 4.71 2aedA1 GLN 58 HB2 -0.40 0.19 0.02 -0.04 2.15 1.92 2aedA1 GLN 58 HB3 0.08 -0.02 -0.09 -0.04 2.02 1.95 2aedA1 GLN 58 HG2 -0.07 0.06 -0.49 -0.04 2.40 1.87 2aedA1 GLN 58 HG3 -0.21 0.03 -0.08 -0.04 2.39 2.08 2aedA1 GLN 58 HE21 0.28 -0.03 -0.01 -0.04 6.97 7.17 2aedA1 GLN 58 HE22 0.56 0.03 -0.03 -0.04 7.69 8.21 2aedA1 LYS 59 H 0.02 0.18 0.14 -0.55 8.42 8.20 2aedA1 LYS 59 HA -0.03 0.32 0.95 -0.75 4.32 4.82 2aedA1 LYS 59 HB2 0.04 -0.01 0.17 -0.04 1.87 2.03 2aedA1 LYS 59 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 2aedA1 LYS 59 HG2 -0.01 -0.09 -0.19 -0.04 1.46 1.13 2aedA1 LYS 59 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 2aedA1 LYS 59 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 2aedA1 LYS 59 HD3 0.01 0.05 -0.04 -0.04 1.68 1.65 2aedA1 LYS 59 HE2 -0.02 0.14 -0.18 -0.04 2.99 2.89 2aedA1 LYS 59 HE3 -0.02 -0.09 -0.17 -0.04 2.99 2.67 2aedA1 ILE 60 H -0.08 0.69 0.32 -0.55 8.25 8.64 2aedA1 ILE 60 HA -0.02 0.11 0.98 -0.75 4.18 4.49 2aedA1 ILE 60 HB -0.30 -0.05 -0.01 -0.04 1.89 1.49 2aedA1 ILE 60 HG12 -0.30 0.02 -0.20 -0.04 1.49 0.97 2aedA1 ILE 60 HG13 -0.12 -0.07 -0.68 -0.04 1.21 0.29 2aedA1 ILE 60 HG23 -0.93 -0.01 -0.36 -0.04 0.93 -0.41 2aedA1 ILE 60 HD13 -0.43 0.01 -0.13 -0.04 0.88 0.28 2aedA1 LYS 61 H -0.22 0.71 0.31 -0.55 8.42 8.67 2aedA1 LYS 61 HA -0.31 0.11 0.87 -0.75 4.32 4.24 2aedA1 LYS 61 HB2 -1.52 0.02 0.07 -0.04 1.87 0.40 2aedA1 LYS 61 HB3 -0.70 0.02 0.22 -0.04 1.79 1.29 2aedA1 LYS 61 HG2 -0.28 -0.01 -0.34 -0.04 1.46 0.79 2aedA1 LYS 61 HG3 -0.36 -0.04 -0.11 -0.04 1.46 0.91 2aedA1 LYS 61 HD2 -0.75 0.03 -0.06 -0.04 1.69 0.86 2aedA1 LYS 61 HD3 -0.41 0.00 -0.07 -0.04 1.68 1.16 2aedA1 LEU 62 H -0.18 0.76 0.36 -0.55 8.37 8.76 2aedA1 LEU 62 HA -0.12 0.29 1.01 -0.75 4.35 4.77 2aedA1 LEU 62 HB2 -0.11 0.11 0.23 -0.04 1.64 1.83 2aedA1 LEU 62 HB3 -0.24 -0.03 -0.10 -0.04 1.64 1.22 2aedA1 LEU 62 HG -0.66 0.06 -0.03 -0.04 1.64 0.97 2aedA1 LEU 62 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.58 2aedA1 LEU 62 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.58 2aedA1 GLN 63 H -0.00 0.62 0.33 -0.55 8.47 8.87 2aedA1 GLN 63 HA -0.18 0.19 0.96 -0.75 4.36 4.57 2aedA1 GLN 63 HB2 0.17 -0.01 0.15 -0.04 2.15 2.42 2aedA1 GLN 63 HB3 0.38 -0.01 0.04 -0.04 2.02 2.39 2aedA1 GLN 63 HG2 0.14 -0.00 0.00 -0.04 2.40 2.50 2aedA1 GLN 63 HG3 0.01 -0.02 -0.21 -0.04 2.39 2.13 2aedA1 GLN 63 HE21 0.11 0.01 -0.07 -0.04 6.97 6.98 2aedA1 GLN 63 HE22 0.09 -0.01 -0.08 -0.04 7.69 7.64 2aedA1 ILE 64 H -0.51 0.66 0.33 -0.55 8.25 8.18 2aedA1 ILE 64 HA 0.24 0.24 1.01 -0.75 4.18 4.91 2aedA1 ILE 64 HB -0.08 -0.07 -0.02 -0.04 1.89 1.67 2aedA1 ILE 64 HG12 -0.06 0.05 -0.30 -0.04 1.49 1.14 2aedA1 ILE 64 HG13 -0.14 -0.06 -0.72 -0.04 1.21 0.25 2aedA1 ILE 64 HG23 0.31 -0.01 -0.22 -0.04 0.93 0.96 2aedA1 ILE 64 HD13 -0.19 -0.01 -0.24 -0.04 0.88 0.40 2aedA1 TRP 65 H 0.40 0.50 0.16 -0.55 7.97 8.48 2aedA1 TRP 65 HA 0.20 0.22 1.14 -0.75 4.62 5.43 2aedA1 TRP 65 HB2 0.07 -0.02 -0.15 -0.04 3.23 3.09 2aedA1 TRP 65 HB3 -0.17 0.00 0.13 -0.04 3.23 3.16 2aedA1 TRP 65 HD1 0.14 0.28 0.02 -0.04 7.22 7.62 2aedA1 TRP 65 HE1 -0.02 -0.01 -0.09 -0.04 10.20 10.04 2aedA1 TRP 65 HE3 -2.15 0.04 -0.09 -0.04 7.59 5.35 2aedA1 TRP 65 HZ2 -0.10 -0.01 -0.08 -0.04 7.44 7.21 2aedA1 TRP 65 HZ3 -0.14 0.04 -0.11 -0.04 7.13 6.88 2aedA1 TRP 65 HH2 -0.08 -0.08 -0.16 -0.04 7.19 6.83 2aedA1 ASP 66 H 0.44 0.87 0.30 -0.55 8.40 9.45 2aedA1 ASP 66 HA 0.04 0.12 0.79 -0.75 4.63 4.83 2aedA1 ASP 66 HB2 0.13 -0.07 0.00 -0.04 2.71 2.73 2aedA1 ASP 66 HB3 0.19 0.11 0.36 -0.04 2.70 3.32 2aedA1 THR 67 H -0.14 0.32 0.14 -0.55 8.28 8.05 2aedA1 THR 67 HA -0.68 0.13 0.09 -0.75 4.39 3.17 2aedA1 THR 67 HB -0.25 -0.00 0.07 -0.04 4.32 4.09 2aedA1 THR 67 HG23 -0.88 0.04 -0.05 -0.04 1.22 0.30 2aedA1 ALA 75 HA 0.04 0.08 0.24 -0.75 4.34 3.95 2aedA1 ALA 75 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 2aedA1 VAL 76 H 0.10 0.17 0.13 -0.55 8.24 8.09 2aedA1 VAL 76 HA 0.15 0.12 0.57 -0.75 4.13 4.22 2aedA1 VAL 76 HB 0.18 -0.01 0.07 -0.04 2.12 2.31 2aedA1 VAL 76 HG13 0.19 0.01 -0.10 -0.04 0.97 1.04 2aedA1 VAL 76 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 2aedA1 THR 77 H 0.15 0.16 -0.07 -0.55 8.28 7.97 2aedA1 THR 77 HA 0.19 0.08 0.47 -0.75 4.39 4.38 2aedA1 THR 77 HB -0.02 0.08 0.88 -0.04 4.32 5.22 2aedA1 THR 77 HG23 -0.23 0.02 0.27 -0.04 1.22 1.24 2aedA1 ARG 78 H 0.07 0.19 -0.30 -0.55 8.46 7.87 2aedA1 SER 79 H 0.16 0.32 -0.27 -0.55 8.46 8.13 2aedA1 SER 79 HA 0.12 0.08 0.32 -0.75 4.49 4.26 2aedA1 SER 79 HB2 0.10 0.02 0.10 -0.04 3.95 4.13 2aedA1 SER 79 HB3 0.16 0.03 0.16 -0.04 3.93 4.24 2aedA1 TYR 80 H 0.39 0.33 -0.32 -0.55 8.29 8.14 2aedA1 TYR 80 HA 0.21 0.05 0.50 -0.75 4.56 4.56 2aedA1 TYR 80 HB2 0.46 0.03 0.07 -0.04 3.06 3.58 2aedA1 TYR 80 HB3 0.39 0.07 0.08 -0.04 2.98 3.49 2aedA1 TYR 80 HD2 0.21 0.03 -0.27 -0.04 7.15 7.08 2aedA1 TYR 80 HE2 0.30 0.02 -0.24 -0.04 6.85 6.89 2aedA1 TYR 81 H 0.51 0.44 -0.12 -0.55 8.29 8.57 2aedA1 TYR 81 HA 0.18 -0.05 0.49 -0.75 4.56 4.42 2aedA1 TYR 81 HB2 0.08 0.04 0.30 -0.04 3.06 3.45 2aedA1 TYR 81 HB3 0.06 0.51 0.11 -0.04 2.98 3.62 2aedA1 TYR 81 HD2 0.02 0.22 -0.05 -0.04 7.15 7.30 2aedA1 TYR 81 HE2 -0.09 -0.06 -0.07 -0.04 6.85 6.59 2aedA1 ARG 82 H 0.21 0.44 -0.13 -0.55 8.46 8.43 2aedA1 ARG 82 HA 0.10 0.15 0.21 -0.75 4.34 4.04 2aedA1 ARG 82 HB2 0.10 -0.02 0.06 -0.04 1.90 2.00 2aedA1 ARG 82 HB3 0.06 -0.07 0.03 -0.04 1.80 1.78 2aedA1 ARG 82 HG2 0.11 0.27 0.11 -0.04 1.67 2.12 2aedA1 ARG 82 HG3 0.07 -0.15 -0.01 -0.04 1.67 1.53 2aedA1 ARG 82 HD2 0.06 -0.04 0.01 -0.04 3.22 3.21 2aedA1 ARG 82 HD3 0.10 0.24 -0.10 -0.04 3.22 3.42 2aedA1 GLY 83 H 0.07 0.16 -0.69 -0.55 8.43 7.43 2aedA1 GLY 83 HA2 0.01 0.08 0.68 -0.51 4.01 4.28 2aedA1 GLY 83 HA3 -0.00 -0.06 0.30 -0.51 4.01 3.74 2aedA1 ALA 84 H -0.00 0.53 -0.25 -0.55 8.40 8.13 2aedA1 ALA 84 HA -0.08 -0.04 0.45 -0.75 4.34 3.91 2aedA1 ALA 84 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2aedA1 ALA 85 H -0.00 0.29 0.46 -0.55 8.40 8.60 2aedA1 ALA 85 HA -0.13 0.13 0.74 -0.75 4.34 4.32 2aedA1 ALA 85 HB3 -0.21 -0.02 0.17 -0.04 1.41 1.31 2aedA1 GLY 86 H -0.11 0.39 0.24 -0.55 8.43 8.40 2aedA1 GLY 86 HA2 -0.25 0.31 0.87 -0.51 4.01 4.43 2aedA1 GLY 86 HA3 -0.61 -0.08 0.26 -0.51 4.01 3.07 2aedA1 ALA 87 H -0.22 0.77 0.33 -0.55 8.40 8.73 2aedA1 ALA 87 HA -0.13 0.17 0.97 -0.75 4.34 4.59 2aedA1 ALA 87 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.23 2aedA1 LEU 88 H -0.13 0.59 0.26 -0.55 8.37 8.55 2aedA1 LEU 88 HA -0.15 0.25 0.91 -0.75 4.35 4.60 2aedA1 LEU 88 HB2 -0.15 0.03 0.23 -0.04 1.64 1.71 2aedA1 LEU 88 HB3 -0.19 -0.09 -0.03 -0.04 1.64 1.29 2aedA1 LEU 88 HG -0.34 0.05 -0.08 -0.04 1.64 1.23 2aedA1 LEU 88 HD13 -0.31 0.01 -0.22 -0.04 0.93 0.36 2aedA1 LEU 88 HD23 -0.99 -0.03 -0.17 -0.04 0.89 -0.34 2aedA1 MET 89 H -0.04 0.77 0.30 -0.55 8.47 8.95 2aedA1 MET 89 HA -0.11 0.17 0.86 -0.75 4.52 4.69 2aedA1 MET 89 HB2 0.03 0.09 -0.05 -0.04 2.15 2.17 2aedA1 MET 89 HB3 0.08 -0.09 0.08 -0.04 2.03 2.07 2aedA1 MET 89 HG2 0.09 -0.05 -0.12 -0.04 2.63 2.50 2aedA1 MET 89 HG3 0.05 0.00 -0.14 -0.04 2.56 2.43 2aedA1 MET 89 HE3 0.24 -0.01 -0.10 -0.04 2.10 2.18 2aedA1 VAL 90 H -0.19 0.67 0.40 -0.55 8.24 8.57 2aedA1 VAL 90 HA -0.04 0.29 1.01 -0.75 4.13 4.64 2aedA1 VAL 90 HB -0.13 -0.08 -0.07 -0.04 2.12 1.80 2aedA1 VAL 90 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.59 2aedA1 VAL 90 HG23 -0.10 0.04 -0.24 -0.04 0.95 0.60 2aedA1 TYR 91 H -0.16 0.67 0.44 -0.55 8.29 8.69 2aedA1 TYR 91 HA 0.03 0.12 0.66 -0.75 4.56 4.61 2aedA1 TYR 91 HB2 0.11 -0.13 -0.20 -0.04 3.06 2.80 2aedA1 TYR 91 HB3 0.07 0.16 -0.14 -0.04 2.98 3.03 2aedA1 TYR 91 HD2 0.09 0.09 -0.35 -0.04 7.15 6.95 2aedA1 TYR 91 HE2 0.14 0.02 -0.22 -0.04 6.85 6.75 2aedA1 ASP 92 H 0.21 0.19 0.11 -0.55 8.40 8.37 2aedA1 ASP 92 HA -0.03 0.21 0.74 -0.75 4.63 4.80 2aedA1 ASP 92 HB2 0.05 0.05 0.05 -0.04 2.71 2.82 2aedA1 ASP 92 HB3 0.10 -0.01 0.19 -0.04 2.70 2.94 2aedA1 ILE 93 H -0.03 0.74 0.17 -0.55 8.25 8.58 2aedA1 ILE 93 HA 0.32 0.05 0.24 -0.75 4.18 4.04 2aedA1 ILE 93 HB 0.12 0.03 0.07 -0.04 1.89 2.07 2aedA1 ILE 93 HG23 0.01 0.06 -0.15 -0.04 0.93 0.81 2aedA1 THR 94 H 0.06 0.05 -0.40 -0.55 8.28 7.44 2aedA1 THR 94 HA 0.04 0.23 0.64 -0.75 4.39 4.55 2aedA1 THR 94 HB 0.03 0.14 0.12 -0.04 4.32 4.57 2aedA1 THR 94 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.13 2aedA1 ARG 95 H 0.10 0.47 -0.36 -0.55 8.46 8.12 2aedA1 ARG 95 HA 0.05 0.21 0.84 -0.75 4.34 4.68 2aedA1 ARG 95 HB2 0.09 -0.05 0.15 -0.04 1.90 2.06 2aedA1 ARG 95 HB3 0.08 -0.08 0.06 -0.04 1.80 1.82 2aedA1 ARG 95 HG2 0.05 0.17 -0.03 -0.04 1.67 1.81 2aedA1 ARG 95 HG3 0.05 -0.07 -0.36 -0.04 1.67 1.24 2aedA1 ARG 95 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.20 2aedA1 ARG 95 HD3 0.04 0.06 -0.04 -0.04 3.22 3.25 2aedA1 ARG 96 H 0.03 0.31 0.05 -0.55 8.46 8.30 2aedA1 ARG 96 HA 0.05 0.06 0.29 -0.75 4.34 3.98 2aedA1 ARG 96 HB2 -0.01 0.19 0.08 -0.04 1.90 2.11 2aedA1 ARG 96 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2aedA1 ARG 96 HG2 0.01 -0.02 -0.16 -0.04 1.67 1.46 2aedA1 ARG 96 HG3 0.04 -0.07 0.07 -0.04 1.67 1.68 2aedA1 ARG 96 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2aedA1 ARG 96 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2aedA1 SER 97 H 0.03 0.14 -0.23 -0.55 8.46 7.85 2aedA1 SER 97 HA -0.12 0.10 0.45 -0.75 4.49 4.17 2aedA1 SER 97 HB2 0.02 0.06 0.06 -0.04 3.95 4.04 2aedA1 SER 97 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2aedA1 THR 98 H 0.12 0.49 -0.25 -0.55 8.28 8.09 2aedA1 THR 98 HA 0.30 0.09 0.52 -0.75 4.39 4.55 2aedA1 THR 98 HB 0.21 -0.04 0.18 -0.04 4.32 4.64 2aedA1 THR 98 HG23 0.15 0.00 0.02 -0.04 1.22 1.35 2aedA1 TYR 99 H 0.14 0.23 -0.18 -0.55 8.29 7.94 2aedA1 TYR 99 HA -0.29 0.09 0.60 -0.75 4.56 4.21 2aedA1 TYR 99 HB2 -0.42 -0.03 0.02 -0.04 3.06 2.58 2aedA1 TYR 99 HB3 -0.19 0.12 0.18 -0.04 2.98 3.05 2aedA1 TYR 99 HD2 -0.73 0.02 -0.07 -0.04 7.15 6.33 2aedA1 TYR 99 HE2 -0.36 0.02 -0.07 -0.04 6.85 6.40 2aedA1 ASN 100 H -0.07 0.64 0.07 -0.55 8.53 8.62 2aedA1 ASN 100 HA -0.33 0.05 0.44 -0.75 4.76 4.17 2aedA1 ASN 100 HB2 -0.30 0.05 0.10 -0.04 2.88 2.69 2aedA1 ASN 100 HB3 -0.22 -0.00 0.07 -0.04 2.79 2.59 2aedA1 ASN 100 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.87 2aedA1 ASN 100 HD22 -0.10 -0.03 -0.06 -0.04 7.74 7.50 2aedA1 HIS 101 H -0.08 0.21 -0.73 -0.55 8.41 7.26 2aedA1 HIS 101 HA -0.10 0.13 0.75 -0.75 4.63 4.65 2aedA1 HIS 101 HB2 0.17 0.11 0.10 -0.04 3.26 3.60 2aedA1 HIS 101 HB3 -0.03 -0.09 0.14 -0.04 3.20 3.17 2aedA1 HIS 101 HD2 -0.10 0.00 0.00 -0.04 6.97 6.83 2aedA1 HIS 101 HE1 0.03 -0.06 -0.02 -0.04 7.75 7.65 2aedA1 LEU 102 H -0.23 0.55 -0.32 -0.55 8.37 7.83 2aedA1 LEU 102 HA 0.24 0.02 0.30 -0.75 4.35 4.15 2aedA1 LEU 102 HB2 -0.86 0.14 0.13 -0.04 1.64 1.01 2aedA1 LEU 102 HB3 -0.35 -0.00 -0.03 -0.04 1.64 1.22 2aedA1 LEU 102 HG -0.24 0.09 0.20 -0.04 1.64 1.64 2aedA1 LEU 102 HD13 -0.58 -0.02 -0.02 -0.04 0.93 0.27 2aedA1 LEU 102 HD23 0.16 -0.02 -0.15 -0.04 0.89 0.83 2aedA1 SER 103 H -0.11 0.21 -0.21 -0.55 8.46 7.81 2aedA1 SER 103 HA 0.24 0.13 0.38 -0.75 4.49 4.48 2aedA1 SER 103 HB2 0.07 0.05 0.03 -0.04 3.95 4.06 2aedA1 SER 103 HB3 0.16 0.03 0.05 -0.04 3.93 4.13 2aedA1 SER 104 H -0.04 0.15 -0.30 -0.55 8.46 7.72 2aedA1 SER 104 HA -0.09 0.09 0.53 -0.75 4.49 4.27 2aedA1 SER 104 HB2 -0.15 -0.00 0.09 -0.04 3.95 3.84 2aedA1 SER 104 HB3 -0.29 0.17 0.15 -0.04 3.93 3.92 2aedA1 TRP 105 H 0.08 0.38 -0.14 -0.55 7.97 7.74 2aedA1 TRP 105 HA 0.02 0.04 0.42 -0.75 4.62 4.35 2aedA1 TRP 105 HB2 0.03 0.10 0.06 -0.04 3.23 3.38 2aedA1 TRP 105 HB3 0.03 -0.02 -0.08 -0.04 3.23 3.12 2aedA1 TRP 105 HD1 0.04 0.05 -0.23 -0.04 7.22 7.04 2aedA1 TRP 105 HE1 0.01 -0.07 -0.04 -0.04 10.20 10.05 2aedA1 TRP 105 HE3 0.03 0.04 0.01 -0.04 7.59 7.63 2aedA1 TRP 105 HZ2 -0.04 -0.04 -0.22 -0.04 7.44 7.09 2aedA1 TRP 105 HZ3 0.01 0.05 -0.00 -0.04 7.13 7.15 2aedA1 TRP 105 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.14 2aedA1 LEU 106 H 0.21 0.49 -0.22 -0.55 8.37 8.31 2aedA1 LEU 106 HA 0.14 0.05 0.47 -0.75 4.35 4.26 2aedA1 LEU 106 HB2 0.21 0.03 0.06 -0.04 1.64 1.90 2aedA1 LEU 106 HB3 0.14 0.05 0.11 -0.04 1.64 1.90 2aedA1 LEU 106 HG 0.03 0.01 -0.14 -0.04 1.64 1.50 2aedA1 LEU 106 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2aedA1 LEU 106 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 2aedA1 THR 107 H 0.06 0.40 -0.25 -0.55 8.28 7.95 2aedA1 THR 107 HA 0.02 0.07 0.49 -0.75 4.39 4.22 2aedA1 THR 107 HB -0.02 0.10 0.21 -0.04 4.32 4.57 2aedA1 THR 107 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 2aedA1 ASP 108 H 0.04 0.43 -0.09 -0.55 8.40 8.24 2aedA1 ASP 108 HA 0.04 0.02 0.42 -0.75 4.63 4.36 2aedA1 ASP 108 HB2 0.24 0.07 0.10 -0.04 2.71 3.09 2aedA1 ASP 108 HB3 0.16 -0.02 -0.02 -0.04 2.70 2.78 2aedA1 ALA 109 H 0.17 0.55 -0.24 -0.55 8.40 8.34 2aedA1 ALA 109 HA 0.17 -0.03 0.19 -0.75 4.34 3.92 2aedA1 ALA 109 HB3 0.09 -0.01 0.01 -0.04 1.41 1.47 2aedA1 ARG 110 H 0.07 0.52 -0.28 -0.55 8.46 8.21 2aedA1 ARG 110 HA 0.03 0.11 0.50 -0.75 4.34 4.22 2aedA1 ARG 110 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 2aedA1 ARG 110 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.68 2aedA1 ARG 110 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 2aedA1 ARG 110 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 2aedA1 ARG 110 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2aedA1 ARG 110 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 2aedA1 ASN 111 H 0.04 0.68 0.03 -0.55 8.53 8.74 2aedA1 ASN 111 HA 0.02 -0.02 0.30 -0.75 4.76 4.30 2aedA1 ASN 111 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 2aedA1 ASN 111 HB3 0.02 0.00 0.12 -0.04 2.79 2.89 2aedA1 ASN 111 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 2aedA1 ASN 111 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.57 2aedA1 LEU 112 H 0.10 0.62 -0.31 -0.55 8.37 8.23 2aedA1 LEU 112 HA 0.05 0.06 0.47 -0.75 4.35 4.18 2aedA1 LEU 112 HB2 0.29 0.10 -0.05 -0.04 1.64 1.93 2aedA1 LEU 112 HB3 -0.03 -0.11 0.08 -0.04 1.64 1.54 2aedA1 LEU 112 HG 0.03 0.03 0.05 -0.04 1.64 1.71 2aedA1 LEU 112 HD13 -0.17 -0.05 -0.06 -0.04 0.93 0.61 2aedA1 LEU 112 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.67 2aedA1 THR 113 H 0.09 0.31 -0.42 -0.55 8.28 7.71 2aedA1 THR 113 HA 0.14 0.19 0.56 -0.75 4.39 4.52 2aedA1 THR 113 HB 0.02 -0.05 0.22 -0.04 4.32 4.46 2aedA1 THR 113 HG23 0.06 -0.05 -0.07 -0.04 1.22 1.12 2aedA1 ASN 114 H 0.01 0.15 0.21 -0.55 8.53 8.35 2aedA1 ASN 114 HA 0.02 0.21 0.79 -0.75 4.76 5.02 2aedA1 ASN 114 HB2 0.01 -0.08 0.23 -0.04 2.88 3.00 2aedA1 ASN 114 HB3 0.02 0.25 0.08 -0.04 2.79 3.09 2aedA1 ASN 114 HD21 -0.02 0.05 -0.21 -0.04 7.03 6.82 2aedA1 ASN 114 HD22 0.01 0.51 -0.09 -0.04 7.74 8.14 2aedA1 PRO 115 HA -0.01 0.16 0.42 -0.51 4.44 4.50 2aedA1 PRO 115 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.24 2aedA1 PRO 115 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2aedA1 PRO 115 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2aedA1 PRO 115 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2aedA1 PRO 115 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2aedA1 PRO 115 HD3 0.01 0.17 0.26 -0.04 3.65 4.04 2aedA1 ASN 116 H -0.03 0.05 -0.32 -0.55 8.53 7.69 2aedA1 ASN 116 HA -0.05 0.16 0.70 -0.75 4.76 4.82 2aedA1 ASN 116 HB2 -0.04 -0.03 0.06 -0.04 2.88 2.82 2aedA1 ASN 116 HB3 -0.08 0.03 0.04 -0.04 2.79 2.74 2aedA1 ASN 116 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.95 2aedA1 ASN 116 HD22 -0.04 0.00 0.02 -0.04 7.74 7.69 2aedA1 THR 117 H -0.04 0.22 -0.23 -0.55 8.28 7.68 2aedA1 THR 117 HA -0.09 0.12 0.22 -0.75 4.39 3.88 2aedA1 THR 117 HB -0.03 0.06 0.08 -0.04 4.32 4.39 2aedA1 THR 117 HG23 -0.07 -0.04 -0.40 -0.04 1.22 0.67 2aedA1 VAL 118 H -0.14 0.67 0.39 -0.55 8.24 8.61 2aedA1 VAL 118 HA -0.08 0.12 0.76 -0.75 4.13 4.19 2aedA1 VAL 118 HB -0.16 -0.04 0.23 -0.04 2.12 2.11 2aedA1 VAL 118 HG13 -0.08 -0.04 -0.12 -0.04 0.97 0.69 2aedA1 VAL 118 HG23 -0.10 0.04 -0.05 -0.04 0.95 0.81 2aedA1 ILE 119 H -0.06 0.29 0.22 -0.55 8.25 8.16 2aedA1 ILE 119 HA -0.09 0.19 1.01 -0.75 4.18 4.54 2aedA1 ILE 119 HB -0.03 0.06 0.13 -0.04 1.89 2.01 2aedA1 ILE 119 HG12 -0.04 -0.04 -0.25 -0.04 1.49 1.12 2aedA1 ILE 119 HG13 -0.04 0.21 -0.24 -0.04 1.21 1.10 2aedA1 ILE 119 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.72 2aedA1 ILE 119 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 2aedA1 ILE 120 H -0.10 0.65 0.36 -0.55 8.25 8.62 2aedA1 ILE 120 HA -0.00 0.14 0.99 -0.75 4.18 4.56 2aedA1 ILE 120 HB -0.08 -0.00 -0.06 -0.04 1.89 1.71 2aedA1 ILE 120 HG12 -0.07 -0.04 -0.45 -0.04 1.49 0.89 2aedA1 ILE 120 HG13 0.00 0.01 -0.30 -0.04 1.21 0.89 2aedA1 ILE 120 HG23 -0.19 0.00 -0.04 -0.04 0.93 0.67 2aedA1 ILE 120 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 2aedA1 LEU 121 H 0.12 0.88 0.30 -0.55 8.37 9.12 2aedA1 LEU 121 HA 0.13 0.19 0.79 -0.75 4.35 4.71 2aedA1 LEU 121 HB2 0.19 0.03 0.04 -0.04 1.64 1.86 2aedA1 LEU 121 HB3 0.31 0.04 0.20 -0.04 1.64 2.15 2aedA1 LEU 121 HG 0.55 -0.09 -0.27 -0.04 1.64 1.79 2aedA1 LEU 121 HD13 0.27 0.04 -0.06 -0.04 0.93 1.14 2aedA1 LEU 121 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.70 2aedA1 ILE 122 H 0.09 0.86 0.39 -0.55 8.25 9.03 2aedA1 ILE 122 HA -0.01 0.32 1.05 -0.75 4.18 4.78 2aedA1 ILE 122 HB -0.09 -0.06 -0.01 -0.04 1.89 1.69 2aedA1 ILE 122 HG12 -0.10 0.09 -0.40 -0.04 1.49 1.04 2aedA1 ILE 122 HG13 -0.18 -0.05 -0.19 -0.04 1.21 0.75 2aedA1 ILE 122 HG23 -0.11 -0.03 -0.29 -0.04 0.93 0.45 2aedA1 ILE 122 HD13 -0.12 0.05 -0.18 -0.04 0.88 0.59 2aedA1 GLY 123 H -0.08 0.63 0.30 -0.55 8.43 8.73 2aedA1 GLY 123 HA2 -1.46 0.11 0.84 -0.51 4.01 2.99 2aedA1 GLY 123 HA3 -0.33 -0.01 0.38 -0.51 4.01 3.55 2aedA1 ASN 124 H -0.37 0.85 0.32 -0.55 8.53 8.78 2aedA1 ASN 124 HA -0.10 0.19 0.68 -0.75 4.76 4.78 2aedA1 ASN 124 HB2 -0.11 0.03 -0.06 -0.04 2.88 2.69 2aedA1 ASN 124 HB3 -0.09 0.24 0.09 -0.04 2.79 2.99 2aedA1 ASN 124 HD21 -0.00 -0.17 0.13 -0.04 7.03 6.94 2aedA1 ASN 124 HD22 -0.02 0.73 0.32 -0.04 7.74 8.72 2aedA1 LYS 125 H -0.03 0.00 0.30 -0.55 8.42 8.14 2aedA1 LYS 125 HA -0.01 -0.10 0.44 -0.75 4.32 3.90 2aedA1 LYS 125 HB2 -0.00 0.04 0.33 -0.04 1.87 2.19 2aedA1 LYS 125 HB3 0.00 0.01 0.23 -0.04 1.79 2.00 2aedA1 LYS 125 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 2aedA1 LYS 125 HG3 -0.01 0.09 -0.21 -0.04 1.46 1.29 2aedA1 LYS 125 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2aedA1 LYS 125 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2aedA1 LYS 125 HE2 0.01 -0.11 -0.18 -0.04 2.99 2.67 2aedA1 LYS 125 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2aedA1 ALA 126 H -0.02 0.53 0.08 -0.55 8.40 8.44 2aedA1 ALA 126 HA 0.01 0.13 0.30 -0.75 4.34 4.03 2aedA1 ALA 126 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.25 2aedA1 ASP 127 H 0.00 -0.06 -0.28 -0.55 8.40 7.52 2aedA1 ASP 127 HA 0.00 0.15 0.55 -0.75 4.63 4.58 2aedA1 ASP 127 HB2 0.01 0.10 0.04 -0.04 2.71 2.82 2aedA1 ASP 127 HB3 0.00 -0.06 0.08 -0.04 2.70 2.68 2aedA1 LEU 128 H 0.01 0.33 -0.36 -0.55 8.37 7.80 2aedA1 LEU 128 HA 0.01 0.13 0.67 -0.75 4.35 4.40 2aedA1 LEU 128 HB2 0.01 0.14 0.18 -0.04 1.64 1.93 2aedA1 LEU 128 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 2aedA1 LEU 128 HG 0.01 -0.13 0.01 -0.04 1.64 1.48 2aedA1 LEU 128 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 2aedA1 LEU 128 HD23 0.01 0.03 -0.10 -0.04 0.89 0.78 2aedA1 GLU 129 H 0.01 0.44 -0.39 -0.55 8.60 8.12 2aedA1 GLU 129 HA 0.02 0.07 0.20 -0.75 4.29 3.82 2aedA1 GLU 129 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 2aedA1 GLU 129 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 2aedA1 GLU 129 HG2 0.01 0.15 0.08 -0.04 2.34 2.54 2aedA1 GLU 129 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 2aedA1 ALA 130 H 0.01 0.09 -0.11 -0.55 8.40 7.84 2aedA1 ALA 130 HA 0.01 0.13 0.53 -0.75 4.34 4.25 2aedA1 ALA 130 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2aedA1 GLN 131 H 0.01 0.27 -0.47 -0.55 8.47 7.74 2aedA1 GLN 131 HA 0.01 0.19 0.76 -0.75 4.36 4.57 2aedA1 GLN 131 HB2 0.02 0.05 0.09 -0.04 2.15 2.26 2aedA1 GLN 131 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 2aedA1 GLN 131 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 2aedA1 GLN 131 HG3 0.01 0.07 -0.03 -0.04 2.39 2.40 2aedA1 GLN 131 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2aedA1 GLN 131 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 2aedA1 ARG 132 H 0.02 0.32 -0.36 -0.55 8.46 7.88 2aedA1 ARG 132 HA 0.03 -0.09 0.13 -0.75 4.34 3.66 2aedA1 ARG 132 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 2aedA1 ARG 132 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 2aedA1 ARG 132 HG2 0.02 -0.05 -0.40 -0.04 1.67 1.19 2aedA1 ARG 132 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 2aedA1 ARG 132 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 2aedA1 ARG 132 HD3 0.04 -0.13 -0.08 -0.04 3.22 3.01 2aedA1 ASP 133 H 0.03 0.52 0.42 -0.55 8.40 8.82 2aedA1 ASP 133 HA 0.00 0.17 0.85 -0.75 4.63 4.90 2aedA1 ASP 133 HB2 0.02 0.29 -0.05 -0.04 2.71 2.93 2aedA1 ASP 133 HB3 0.03 -0.14 -0.25 -0.04 2.70 2.30 2aedA1 VAL 134 H 0.01 0.24 0.26 -0.55 8.24 8.20 2aedA1 VAL 134 HA -0.18 0.11 0.82 -0.75 4.13 4.13 2aedA1 VAL 134 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 2aedA1 VAL 134 HG13 -0.74 0.05 -0.08 -0.04 0.97 0.16 2aedA1 VAL 134 HG23 -0.15 -0.00 -0.20 -0.04 0.95 0.55 2aedA1 THR 135 H -0.13 0.13 0.10 -0.55 8.28 7.83 2aedA1 THR 135 HA 0.04 0.21 0.61 -0.75 4.39 4.50 2aedA1 THR 135 HB 0.05 -0.06 0.14 -0.04 4.32 4.42 2aedA1 THR 135 HG23 -0.01 0.07 0.01 -0.04 1.22 1.25 2aedA1 TYR 136 H 0.21 0.22 0.16 -0.55 8.29 8.34 2aedA1 TYR 136 HA 0.26 0.12 0.45 -0.75 4.56 4.63 2aedA1 TYR 136 HB2 0.10 0.05 0.12 -0.04 3.06 3.29 2aedA1 TYR 136 HB3 0.08 -0.01 0.13 -0.04 2.98 3.14 2aedA1 TYR 136 HD2 0.10 -0.02 -0.13 -0.04 7.15 7.05 2aedA1 TYR 136 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 2aedA1 GLU 137 H 0.16 0.05 -0.14 -0.55 8.60 8.13 2aedA1 GLU 137 HA 0.13 0.14 0.17 -0.75 4.29 3.98 2aedA1 GLU 137 HB2 0.06 -0.05 0.10 -0.04 2.09 2.15 2aedA1 GLU 137 HB3 0.07 0.10 -0.01 -0.04 1.99 2.10 2aedA1 GLU 137 HG2 0.10 0.09 0.01 -0.04 2.34 2.50 2aedA1 GLU 137 HG3 0.24 0.04 -0.01 -0.04 2.34 2.57 2aedA1 GLU 138 H -0.05 0.05 -0.13 -0.55 8.60 7.92 2aedA1 GLU 138 HA -0.02 0.11 0.35 -0.75 4.29 3.98 2aedA1 GLU 138 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 2aedA1 GLU 138 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 2aedA1 GLU 138 HG2 -0.23 -0.04 0.05 -0.04 2.34 2.08 2aedA1 GLU 138 HG3 -0.52 0.08 -0.13 -0.04 2.34 1.72 2aedA1 ALA 139 H -0.21 0.26 -0.43 -0.55 8.40 7.48 2aedA1 ALA 139 HA -0.04 0.05 0.40 -0.75 4.34 3.99 2aedA1 ALA 139 HB3 -0.40 0.04 -0.00 -0.04 1.41 1.01 2aedA1 LYS 140 H -0.41 0.53 -0.08 -0.55 8.42 7.91 2aedA1 LYS 140 HA -0.47 0.04 0.50 -0.75 4.32 3.64 2aedA1 LYS 140 HB2 -0.35 0.05 0.07 -0.04 1.87 1.59 2aedA1 LYS 140 HB3 -0.06 0.07 0.00 -0.04 1.79 1.76 2aedA1 LYS 140 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2aedA1 LYS 140 HG3 0.18 0.00 0.03 -0.04 1.46 1.64 2aedA1 GLN 141 H -0.08 0.42 -0.24 -0.55 8.47 8.02 2aedA1 GLN 141 HA -0.02 0.05 0.51 -0.75 4.36 4.15 2aedA1 GLN 141 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 2aedA1 GLN 141 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 2aedA1 PHE 142 H 0.09 0.40 -0.12 -0.55 8.34 8.16 2aedA1 PHE 142 HA -0.07 0.04 0.42 -0.75 4.62 4.25 2aedA1 PHE 142 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.13 2aedA1 PHE 142 HB3 -0.14 0.14 0.12 -0.04 3.06 3.14 2aedA1 PHE 142 HD2 -0.12 0.01 -0.12 -0.04 7.28 7.01 2aedA1 PHE 142 HE2 -0.09 0.01 -0.10 -0.04 7.38 7.15 2aedA1 PHE 142 HZ -0.08 -0.03 -0.26 -0.04 7.32 6.91 2aedA1 ALA 143 H -0.07 0.39 -0.24 -0.55 8.40 7.93 2aedA1 ALA 143 HA -0.07 0.04 0.34 -0.75 4.34 3.89 2aedA1 ALA 143 HB3 -0.04 0.05 -0.02 -0.04 1.41 1.36 2aedA1 GLU 144 H -0.06 0.62 -0.04 -0.55 8.60 8.57 2aedA1 GLU 144 HA -0.03 0.07 0.38 -0.75 4.29 3.96 2aedA1 GLU 144 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 2aedA1 GLU 144 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2aedA1 GLU 144 HG2 -0.03 0.13 0.26 -0.04 2.34 2.66 2aedA1 GLU 144 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.25 2aedA1 GLU 145 H -0.10 0.45 -0.30 -0.55 8.60 8.10 2aedA1 GLU 145 HA -0.08 0.00 0.46 -0.75 4.29 3.92 2aedA1 GLU 145 HB2 -0.07 -0.04 0.11 -0.04 2.09 2.05 2aedA1 GLU 145 HB3 -0.18 0.09 0.15 -0.04 1.99 2.00 2aedA1 GLU 145 HG2 -0.16 0.03 -0.14 -0.04 2.34 2.02 2aedA1 GLU 145 HG3 -0.08 -0.04 0.06 -0.04 2.34 2.25 2aedA1 ASN 146 H -0.23 0.36 -0.38 -0.55 8.53 7.73 2aedA1 ASN 146 HA -0.18 0.13 0.73 -0.75 4.76 4.68 2aedA1 ASN 146 HB2 -0.43 0.08 0.08 -0.04 2.88 2.57 2aedA1 ASN 146 HB3 -0.25 -0.04 0.10 -0.04 2.79 2.56 2aedA1 ASN 146 HD21 -1.14 -0.16 -0.04 -0.04 7.03 5.65 2aedA1 ASN 146 HD22 -1.27 0.76 0.13 -0.04 7.74 7.31 2aedA1 GLY 147 H -0.09 0.24 -0.36 -0.55 8.43 7.68 2aedA1 GLY 147 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2aedA1 GLY 147 HA3 -0.05 0.01 0.47 -0.51 4.01 3.93 2aedA1 LEU 148 H -0.05 0.57 -0.00 -0.55 8.37 8.34 2aedA1 LEU 148 HA -0.01 0.31 0.96 -0.75 4.35 4.85 2aedA1 LEU 148 HB2 0.02 -0.19 0.02 -0.04 1.64 1.44 2aedA1 LEU 148 HB3 0.04 -0.02 0.03 -0.04 1.64 1.64 2aedA1 LEU 148 HG -0.12 0.02 -0.19 -0.04 1.64 1.31 2aedA1 LEU 148 HD13 0.06 -0.05 -0.13 -0.04 0.93 0.76 2aedA1 LEU 148 HD23 -0.04 0.04 -0.26 -0.04 0.89 0.60 2aedA1 LEU 149 H 0.01 0.40 0.32 -0.55 8.37 8.55 2aedA1 LEU 149 HA 0.06 0.09 0.68 -0.75 4.35 4.43 2aedA1 LEU 149 HB2 0.00 -0.07 0.10 -0.04 1.64 1.64 2aedA1 LEU 149 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 2aedA1 LEU 149 HG -0.01 0.12 0.04 -0.04 1.64 1.75 2aedA1 LEU 149 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2aedA1 LEU 149 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2aedA1 PHE 150 H 0.12 0.23 0.12 -0.55 8.34 8.26 2aedA1 PHE 150 HA 0.02 0.29 0.88 -0.75 4.62 5.05 2aedA1 PHE 150 HB2 0.02 0.07 -0.19 -0.04 3.15 3.01 2aedA1 PHE 150 HB3 -0.01 -0.01 0.02 -0.04 3.06 3.02 2aedA1 PHE 150 HD2 -0.10 0.06 -0.11 -0.04 7.28 7.09 2aedA1 PHE 150 HE2 -0.51 -0.03 -0.15 -0.04 7.38 6.65 2aedA1 PHE 150 HZ -0.01 -0.06 -0.12 -0.04 7.32 7.10 2aedA1 LEU 151 H -0.21 0.64 0.27 -0.55 8.37 8.54 2aedA1 LEU 151 HA -0.38 0.12 0.74 -0.75 4.35 4.07 2aedA1 LEU 151 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.44 2aedA1 LEU 151 HB3 -0.13 0.09 -0.08 -0.04 1.64 1.48 2aedA1 LEU 151 HG -0.07 -0.01 -0.30 -0.04 1.64 1.22 2aedA1 LEU 151 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.64 2aedA1 LEU 151 HD23 -0.06 0.06 0.09 -0.04 0.89 0.94 2aedA1 GLU 152 H -0.25 0.16 0.15 -0.55 8.60 8.11 2aedA1 GLU 152 HA -0.15 0.14 1.00 -0.75 4.29 4.53 2aedA1 GLU 152 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 2aedA1 GLU 152 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 2aedA1 GLU 152 HG2 0.14 0.01 0.06 -0.04 2.34 2.51 2aedA1 GLU 152 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.29 2aedA1 ALA 153 H -0.08 0.83 0.32 -0.55 8.40 8.91 2aedA1 ALA 153 HA -0.03 0.23 0.72 -0.75 4.34 4.50 2aedA1 ALA 153 HB3 -0.04 0.02 -0.26 -0.04 1.41 1.09 2aedA1 SER 154 H 0.00 0.80 0.12 -0.55 8.46 8.84 2aedA1 SER 154 HA -0.00 -0.06 0.80 -0.75 4.49 4.47 2aedA1 SER 154 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 2aedA1 SER 154 HB3 0.01 0.01 0.22 -0.04 3.93 4.13 2aedA1 ALA 155 H 0.01 0.15 0.05 -0.55 8.40 8.07 2aedA1 ALA 155 HA 0.06 0.17 0.42 -0.75 4.34 4.24 2aedA1 ALA 155 HB3 0.05 0.04 -0.14 -0.04 1.41 1.31 2aedA1 LYS 156 H 0.02 -0.11 -0.22 -0.55 8.42 7.55 2aedA1 LYS 156 HA 0.02 0.20 0.44 -0.75 4.32 4.24 2aedA1 LYS 156 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 2aedA1 LYS 156 HB3 0.01 -0.18 0.08 -0.04 1.79 1.66 2aedA1 LYS 156 HG2 0.01 0.01 -0.26 -0.04 1.46 1.18 2aedA1 LYS 156 HG3 0.01 0.09 -0.06 -0.04 1.46 1.46 2aedA1 THR 157 H 0.02 -0.13 -0.07 -0.55 8.28 7.54 2aedA1 THR 157 HA 0.01 0.23 0.63 -0.75 4.39 4.51 2aedA1 THR 157 HB 0.01 0.10 0.08 -0.04 4.32 4.46 2aedA1 THR 157 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2aedA1 GLY 158 H 0.03 0.51 0.01 -0.55 8.43 8.43 2aedA1 GLY 158 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 2aedA1 GLY 158 HA3 0.03 0.22 0.71 -0.51 4.01 4.47 2aedA1 GLU 159 H 0.02 -0.02 -0.00 -0.55 8.60 8.05 2aedA1 GLU 159 HA 0.02 0.10 0.42 -0.75 4.29 4.07 2aedA1 ASN 160 H 0.02 0.19 0.22 -0.55 8.53 8.42 2aedA1 ASN 160 HA 0.02 0.01 0.35 -0.75 4.76 4.39 2aedA1 ASN 160 HB2 -0.02 0.09 0.04 -0.04 2.88 2.95 2aedA1 ASN 160 HB3 -0.03 -0.02 0.16 -0.04 2.79 2.86 2aedA1 ASN 160 HD21 -0.03 -0.05 0.06 -0.04 7.03 6.96 2aedA1 ASN 160 HD22 -0.05 0.76 0.20 -0.04 7.74 8.61 2aedA1 VAL 161 H 0.07 0.43 -0.39 -0.55 8.24 7.80 2aedA1 VAL 161 HA 0.11 0.07 0.22 -0.75 4.13 3.77 2aedA1 VAL 161 HB 0.14 0.15 -0.01 -0.04 2.12 2.35 2aedA1 VAL 161 HG13 0.30 0.01 -0.13 -0.04 0.97 1.10 2aedA1 VAL 161 HG23 0.08 -0.00 -0.35 -0.04 0.95 0.64 2aedA1 GLU 162 H 0.15 0.14 -0.02 -0.55 8.60 8.33 2aedA1 GLU 162 HA 0.45 0.17 0.49 -0.75 4.29 4.64 2aedA1 GLU 162 HB2 0.12 -0.09 0.09 -0.04 2.09 2.16 2aedA1 GLU 162 HB3 0.18 0.06 -0.01 -0.04 1.99 2.17 2aedA1 GLU 162 HG2 0.20 0.11 0.02 -0.04 2.34 2.62 2aedA1 GLU 162 HG3 0.11 -0.03 0.06 -0.04 2.34 2.44 2aedA1 ASP 163 H 0.09 0.01 -0.29 -0.55 8.40 7.66 2aedA1 ASP 163 HA 0.07 0.06 0.27 -0.75 4.63 4.27 2aedA1 ASP 163 HB2 0.02 0.04 0.02 -0.04 2.71 2.75 2aedA1 ASP 163 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 2aedA1 ALA 164 H 0.02 0.47 -0.36 -0.55 8.40 8.00 2aedA1 ALA 164 HA -0.09 0.00 0.36 -0.75 4.34 3.86 2aedA1 ALA 164 HB3 -0.16 0.06 0.02 -0.04 1.41 1.30 2aedA1 PHE 165 H 0.10 0.40 -0.18 -0.55 8.34 8.11 2aedA1 PHE 165 HA -0.01 0.03 0.26 -0.75 4.62 4.15 2aedA1 PHE 165 HB2 -0.82 0.08 0.12 -0.04 3.15 2.48 2aedA1 PHE 165 HB3 -0.78 -0.00 -0.06 -0.04 3.06 2.17 2aedA1 PHE 165 HD2 -0.37 0.19 -0.02 -0.04 7.28 7.04 2aedA1 PHE 165 HE2 -0.05 -0.02 -0.15 -0.04 7.38 7.11 2aedA1 PHE 165 HZ -0.04 -0.07 -0.27 -0.04 7.32 6.90 2aedA1 LEU 166 H 0.14 0.73 -0.05 -0.55 8.37 8.64 2aedA1 LEU 166 HA 0.15 0.07 0.51 -0.75 4.35 4.33 2aedA1 LEU 166 HB2 0.10 -0.03 -0.04 -0.04 1.64 1.63 2aedA1 LEU 166 HB3 0.09 -0.03 -0.03 -0.04 1.64 1.63 2aedA1 LEU 166 HG 0.21 0.07 -0.09 -0.04 1.64 1.79 2aedA1 LEU 166 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 2aedA1 LEU 166 HD23 0.19 -0.00 -0.11 -0.04 0.89 0.93 2aedA1 GLU 167 H 0.05 0.83 -0.07 -0.55 8.60 8.86 2aedA1 GLU 167 HA 0.05 -0.00 0.44 -0.75 4.29 4.02 2aedA1 GLU 167 HB2 -0.00 0.13 0.11 -0.04 2.09 2.29 2aedA1 GLU 167 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 2aedA1 GLU 167 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 2aedA1 GLU 167 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 2aedA1 ALA 168 H 0.00 0.38 -0.18 -0.55 8.40 8.06 2aedA1 ALA 168 HA -0.03 0.05 0.42 -0.75 4.34 4.02 2aedA1 ALA 168 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.26 2aedA1 ALA 169 H 0.23 0.37 -0.26 -0.55 8.40 8.19 2aedA1 ALA 169 HA 0.45 0.02 0.24 -0.75 4.34 4.30 2aedA1 ALA 169 HB3 0.28 0.03 0.05 -0.04 1.41 1.72 2aedA1 LYS 170 H 0.13 0.51 -0.24 -0.55 8.42 8.26 2aedA1 LYS 170 HA 0.16 -0.00 0.46 -0.75 4.32 4.19 2aedA1 LYS 170 HB2 0.07 0.11 0.14 -0.04 1.87 2.15 2aedA1 LYS 170 HB3 0.08 -0.04 0.01 -0.04 1.79 1.80 2aedA1 LYS 170 HG2 0.06 -0.10 0.02 -0.04 1.46 1.40 2aedA1 LYS 170 HG3 0.08 0.22 0.07 -0.04 1.46 1.78 2aedA1 LYS 171 H 0.06 0.48 -0.06 -0.55 8.42 8.35 2aedA1 LYS 171 HA 0.02 -0.00 0.46 -0.75 4.32 4.05 2aedA1 LYS 171 HB2 0.01 -0.02 0.13 -0.04 1.87 1.96 2aedA1 LYS 171 HB3 -0.01 0.08 0.12 -0.04 1.79 1.93 2aedA1 ILE 172 H 0.04 0.48 -0.26 -0.55 8.25 7.96 2aedA1 ILE 172 HA -0.15 0.12 0.59 -0.75 4.18 3.99 2aedA1 ILE 172 HB -0.12 0.04 0.10 -0.04 1.89 1.87 2aedA1 ILE 172 HG12 -0.25 0.18 0.03 -0.04 1.49 1.41 2aedA1 ILE 172 HG13 -0.12 0.08 -0.03 -0.04 1.21 1.10 2aedA1 ILE 172 HG23 -0.98 -0.02 -0.10 -0.04 0.93 -0.21 2aedA1 ILE 172 HD13 -0.11 -0.08 -0.33 -0.04 0.88 0.33 2aedA1 TYR 173 H 0.26 0.58 -0.02 -0.55 8.29 8.56 2aedA1 TYR 173 HA 0.05 -0.01 0.32 -0.75 4.56 4.16 2aedA1 TYR 173 HB2 0.16 -0.01 0.09 -0.04 3.06 3.26 2aedA1 TYR 173 HB3 0.06 0.04 0.11 -0.04 2.98 3.15 2aedA1 TYR 173 HD2 -0.11 -0.04 -0.07 -0.04 7.15 6.89 2aedA1 TYR 173 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 2aedA1 GLN 174 H 0.04 0.36 -0.41 -0.55 8.47 7.91 2aedA1 GLN 174 HA -0.13 -0.02 0.31 -0.75 4.36 3.77 2aedA1 GLN 174 HB2 -0.02 0.19 0.04 -0.04 2.15 2.33 2aedA1 GLN 174 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.95 2aedA1 GLN 174 HG2 0.03 -0.07 0.03 -0.04 2.40 2.36 2aedA1 GLN 174 HG3 0.07 0.16 0.04 -0.04 2.39 2.61 2aedA1 GLN 174 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2aedA1 GLN 174 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 2aedA1 ASN 175 H -0.13 0.48 -0.64 -0.55 8.53 7.69 2aedA1 ASN 175 HA -0.09 0.11 0.70 -0.75 4.76 4.73 2aedA1 ASN 175 HB2 -0.11 0.12 0.12 -0.04 2.88 2.96 2aedA1 ASN 175 HB3 -0.07 -0.09 0.08 -0.04 2.79 2.67 2aedA1 ASN 175 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.95 2aedA1 ASN 175 HD22 -0.11 0.02 0.11 -0.04 7.74 7.72