============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 8 0.900 14.188 10.153 -3.603 -99.200 -91.000 TYR 27 0.840 13.749 6.181 7.510 -99.200 -91.000 PHE 34 1.000 8.024 2.794 7.617 -99.200 -91.000 HIS 46 0.900 -18.505 -8.685 11.938 -99.200 -91.000 TYR 54 0.840 -9.470 -13.035 -2.197 -99.200 -91.000 PHE 61 1.000 1.292 -9.201 -3.302 -99.200 -91.000 PHE 76 1.000 6.900 8.113 6.535 -99.200 -91.000 TYR 85 0.840 -4.451 3.798 15.758 -99.200 -91.000 TYR 91 0.840 1.260 5.893 -1.426 -99.200 -91.000 TYR 93 0.840 6.902 2.953 -3.280 -99.200 -91.000 TYR 113 0.840 -12.604 6.158 1.232 -99.200 -91.000 TYR 115 0.840 -9.529 11.299 8.471 -99.200 -91.000 HIS 121 0.900 2.356 8.536 -4.941 -99.200 -91.000 TRP 140 1.040 -11.839 -4.097 -5.239 -99.200 -91.000 TRP6 140 1.020 -12.701 -3.294 -3.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pqeA1 ALA 1 HA 0.00 0.04 0.17 -0.75 4.34 3.80 2pqeA1 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2pqeA1 THR 2 H 0.00 0.24 0.08 -0.55 8.28 8.05 2pqeA1 THR 2 HA 0.00 0.01 0.24 -0.75 4.39 3.88 2pqeA1 THR 2 HB -0.00 0.24 0.03 -0.04 4.32 4.54 2pqeA1 THR 2 HG23 -0.00 -0.02 0.07 -0.04 1.22 1.23 2pqeA1 SER 3 H 0.00 0.02 -0.32 -0.55 8.46 7.62 2pqeA1 SER 3 HA 0.00 0.22 0.65 -0.75 4.49 4.61 2pqeA1 SER 3 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.84 2pqeA1 SER 3 HB3 0.00 0.09 -0.02 -0.04 3.93 3.95 2pqeA1 THR 4 H 0.01 0.05 -0.05 -0.55 8.28 7.74 2pqeA1 THR 4 HA 0.02 0.15 0.77 -0.75 4.39 4.58 2pqeA1 THR 4 HB 0.02 0.02 0.18 -0.04 4.32 4.51 2pqeA1 THR 4 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 2pqeA1 LYS 5 H 0.02 0.38 -0.05 -0.55 8.42 8.21 2pqeA1 LYS 5 HA 0.01 0.12 0.30 -0.75 4.32 4.00 2pqeA1 LYS 5 HB2 0.02 -0.05 0.04 -0.04 1.87 1.83 2pqeA1 LYS 5 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 2pqeA1 LYS 5 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 2pqeA1 LYS 5 HG3 -0.00 0.05 -0.12 -0.04 1.46 1.35 2pqeA1 LYS 5 HD2 -0.00 0.09 0.02 -0.04 1.69 1.75 2pqeA1 LYS 5 HD3 0.01 0.12 0.01 -0.04 1.68 1.78 2pqeA1 LYS 5 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.89 2pqeA1 LYS 5 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 2pqeA1 LYS 6 H 0.07 0.03 -0.40 -0.55 8.42 7.57 2pqeA1 LYS 6 HA 0.22 0.00 0.25 -0.75 4.32 4.04 2pqeA1 LYS 6 HB2 0.08 0.00 0.14 -0.04 1.87 2.06 2pqeA1 LYS 6 HB3 0.07 0.03 -0.12 -0.04 1.79 1.73 2pqeA1 LYS 6 HG2 0.03 0.19 -0.01 -0.04 1.46 1.63 2pqeA1 LYS 6 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 2pqeA1 LYS 6 HD2 0.03 0.09 -0.51 -0.04 1.69 1.27 2pqeA1 LYS 6 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.51 2pqeA1 LYS 6 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.90 2pqeA1 LYS 6 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2pqeA1 LEU 7 H 0.06 -0.03 -0.67 -0.55 8.37 7.18 2pqeA1 LEU 7 HA -0.02 0.23 0.68 -0.75 4.35 4.49 2pqeA1 LEU 7 HB2 0.02 -0.05 -0.03 -0.04 1.64 1.54 2pqeA1 LEU 7 HB3 0.07 -0.07 0.12 -0.04 1.64 1.72 2pqeA1 LEU 7 HG 0.01 0.36 -0.09 -0.04 1.64 1.88 2pqeA1 LEU 7 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 2pqeA1 LEU 7 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2pqeA1 HIS 8 H -0.10 0.12 -0.61 -0.55 8.41 7.27 2pqeA1 HIS 8 HA -0.11 0.04 0.59 -0.75 4.63 4.39 2pqeA1 HIS 8 HB2 -0.05 0.10 -0.02 -0.04 3.26 3.24 2pqeA1 HIS 8 HB3 -0.03 -0.07 -0.01 -0.04 3.20 3.04 2pqeA1 HIS 8 HD2 -0.00 0.13 -0.18 -0.04 6.97 6.87 2pqeA1 HIS 8 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 2pqeA1 LYS 9 H -0.26 0.07 0.06 -0.55 8.42 7.74 2pqeA1 LYS 9 HA -0.14 0.14 0.14 -0.75 4.32 3.70 2pqeA1 LYS 9 HB2 -0.12 -0.09 -0.47 -0.04 1.87 1.16 2pqeA1 LYS 9 HB3 -1.15 -0.01 -0.18 -0.04 1.79 0.42 2pqeA1 LYS 9 HG2 -0.17 0.02 -0.11 -0.04 1.46 1.15 2pqeA1 LYS 9 HG3 -0.18 -0.06 -0.18 -0.04 1.46 1.00 2pqeA1 LYS 9 HD2 -0.76 -0.03 -0.16 -0.04 1.69 0.70 2pqeA1 LYS 9 HD3 -0.91 0.05 -0.02 -0.04 1.68 0.76 2pqeA1 LYS 9 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 2pqeA1 LYS 9 HE3 -0.11 0.00 -0.08 -0.04 2.99 2.75 2pqeA1 GLU 10 H 0.06 0.55 0.09 -0.55 8.60 8.75 2pqeA1 GLU 10 HA 0.05 -0.03 0.44 -0.75 4.29 4.00 2pqeA1 GLU 10 HB2 0.15 0.26 -0.18 -0.04 2.09 2.28 2pqeA1 GLU 10 HB3 0.15 0.02 -0.00 -0.04 1.99 2.11 2pqeA1 GLU 10 HG2 0.05 0.01 -0.10 -0.04 2.34 2.26 2pqeA1 GLU 10 HG3 0.06 -0.01 0.06 -0.04 2.34 2.40 2pqeA1 ALA 11 H 0.03 0.21 0.12 -0.55 8.40 8.22 2pqeA1 ALA 11 HA 0.31 0.18 0.75 -0.75 4.34 4.83 2pqeA1 ALA 11 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.31 2pqeA1 ALA 12 H -0.02 0.38 0.14 -0.55 8.40 8.35 2pqeA1 ALA 12 HA -0.04 0.02 0.47 -0.75 4.34 4.04 2pqeA1 ALA 12 HB3 -0.05 -0.01 0.17 -0.04 1.41 1.48 2pqeA1 THR 13 H -0.00 0.49 0.25 -0.55 8.28 8.47 2pqeA1 THR 13 HA -0.02 0.11 0.79 -0.75 4.39 4.52 2pqeA1 THR 13 HB 0.00 -0.05 0.01 -0.04 4.32 4.24 2pqeA1 THR 13 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2pqeA1 LEU 14 H -0.02 0.27 0.07 -0.55 8.37 8.14 2pqeA1 LEU 14 HA -0.02 0.02 0.89 -0.75 4.35 4.48 2pqeA1 LEU 14 HB2 -0.06 -0.06 -0.11 -0.04 1.64 1.37 2pqeA1 LEU 14 HB3 -0.03 0.12 -0.03 -0.04 1.64 1.66 2pqeA1 LEU 14 HG -0.05 -0.04 -0.23 -0.04 1.64 1.28 2pqeA1 LEU 14 HD13 -0.02 0.01 -0.61 -0.04 0.93 0.27 2pqeA1 LEU 14 HD23 -0.02 0.02 -0.31 -0.04 0.89 0.54 2pqeA1 ILE 15 H 0.02 0.36 0.36 -0.55 8.25 8.45 2pqeA1 ILE 15 HA 0.01 0.08 0.46 -0.75 4.18 3.97 2pqeA1 ILE 15 HB 0.03 0.10 0.15 -0.04 1.89 2.13 2pqeA1 ILE 15 HG12 0.03 0.00 -0.06 -0.04 1.49 1.43 2pqeA1 ILE 15 HG13 0.03 -0.01 -0.08 -0.04 1.21 1.11 2pqeA1 ILE 15 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2pqeA1 ILE 15 HD13 0.06 -0.06 -0.24 -0.04 0.88 0.60 2pqeA1 LYS 16 H 0.01 0.36 0.12 -0.55 8.42 8.36 2pqeA1 LYS 16 HA -0.01 0.08 0.34 -0.75 4.32 3.98 2pqeA1 LYS 16 HB2 0.01 0.02 -0.49 -0.04 1.87 1.37 2pqeA1 LYS 16 HB3 0.00 -0.00 -0.13 -0.04 1.79 1.61 2pqeA1 LYS 16 HG2 -0.00 -0.11 0.18 -0.04 1.46 1.49 2pqeA1 LYS 16 HG3 -0.00 0.14 0.16 -0.04 1.46 1.72 2pqeA1 LYS 16 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 2pqeA1 LYS 16 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 2pqeA1 LYS 16 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 2pqeA1 LYS 16 HE3 -0.01 -0.05 0.09 -0.04 2.99 2.98 2pqeA1 ALA 17 H -0.01 0.21 0.14 -0.55 8.40 8.18 2pqeA1 ALA 17 HA -0.02 -0.01 0.81 -0.75 4.34 4.37 2pqeA1 ALA 17 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 2pqeA1 ILE 18 H -0.02 0.66 0.47 -0.55 8.25 8.81 2pqeA1 ILE 18 HA -0.01 0.20 0.85 -0.75 4.18 4.46 2pqeA1 ILE 18 HB -0.03 -0.02 0.16 -0.04 1.89 1.97 2pqeA1 ILE 18 HG12 -0.01 0.05 -0.15 -0.04 1.49 1.34 2pqeA1 ILE 18 HG13 -0.00 -0.09 -0.10 -0.04 1.21 0.98 2pqeA1 ILE 18 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2pqeA1 ILE 18 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2pqeA1 ASP 19 H -0.03 0.36 0.15 -0.55 8.40 8.34 2pqeA1 ASP 19 HA -0.03 0.21 0.78 -0.75 4.63 4.83 2pqeA1 ASP 19 HB2 -0.04 -0.05 0.11 -0.04 2.71 2.68 2pqeA1 ASP 19 HB3 -0.04 0.11 0.30 -0.04 2.70 3.03 2pqeA1 GLY 20 H -0.04 0.19 -0.16 -0.55 8.43 7.88 2pqeA1 GLY 20 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 2pqeA1 GLY 20 HA3 -0.05 0.15 0.25 -0.51 4.01 3.84 2pqeA1 ASP 21 H -0.06 0.95 0.32 -0.55 8.40 9.07 2pqeA1 ASP 21 HA -0.09 0.07 0.62 -0.75 4.63 4.48 2pqeA1 ASP 21 HB2 -0.08 -0.01 0.10 -0.04 2.71 2.68 2pqeA1 ASP 21 HB3 -0.08 -0.17 0.11 -0.04 2.70 2.51 2pqeA1 THR 22 H -0.05 0.13 -0.22 -0.55 8.28 7.59 2pqeA1 THR 22 HA -0.02 0.50 0.92 -0.75 4.39 5.03 2pqeA1 THR 22 HB -0.04 -0.16 0.18 -0.04 4.32 4.25 2pqeA1 THR 22 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 2pqeA1 VAL 23 H 0.03 0.76 0.27 -0.55 8.24 8.76 2pqeA1 VAL 23 HA 0.00 0.01 1.03 -0.75 4.13 4.42 2pqeA1 VAL 23 HB -0.01 0.08 -0.22 -0.04 2.12 1.93 2pqeA1 VAL 23 HG13 -0.05 0.01 -0.38 -0.04 0.97 0.52 2pqeA1 VAL 23 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.74 2pqeA1 LYS 24 H 0.03 0.78 0.30 -0.55 8.42 8.97 2pqeA1 LYS 24 HA 0.12 0.19 0.70 -0.75 4.32 4.57 2pqeA1 LYS 24 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2pqeA1 LYS 24 HB3 0.06 -0.02 -0.06 -0.04 1.79 1.72 2pqeA1 LYS 24 HG2 0.05 -0.02 -0.23 -0.04 1.46 1.22 2pqeA1 LYS 24 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.34 2pqeA1 LYS 24 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 2pqeA1 LYS 24 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.55 2pqeA1 LYS 24 HE2 0.05 0.00 -0.30 -0.04 2.99 2.70 2pqeA1 LYS 24 HE3 0.04 -0.10 -0.27 -0.04 2.99 2.62 2pqeA1 LEU 25 H 0.32 0.66 0.42 -0.55 8.37 9.22 2pqeA1 LEU 25 HA 0.03 -0.02 1.07 -0.75 4.35 4.68 2pqeA1 LEU 25 HB2 -0.13 0.00 -0.02 -0.04 1.64 1.46 2pqeA1 LEU 25 HB3 -0.22 0.01 -0.06 -0.04 1.64 1.33 2pqeA1 LEU 25 HG -0.10 -0.05 -0.18 -0.04 1.64 1.27 2pqeA1 LEU 25 HD13 -0.41 -0.02 -0.24 -0.04 0.93 0.22 2pqeA1 LEU 25 HD23 -0.12 0.04 -0.28 -0.04 0.89 0.49 2pqeA1 MET 26 H 0.05 0.82 0.39 -0.55 8.47 9.19 2pqeA1 MET 26 HA 0.13 0.21 0.47 -0.75 4.52 4.58 2pqeA1 MET 26 HB2 0.05 -0.01 -0.01 -0.04 2.15 2.14 2pqeA1 MET 26 HB3 0.04 -0.07 0.17 -0.04 2.03 2.12 2pqeA1 MET 26 HG2 0.05 -0.11 -0.37 -0.04 2.63 2.16 2pqeA1 MET 26 HG3 0.06 -0.02 -0.36 -0.04 2.56 2.19 2pqeA1 MET 26 HE3 0.02 0.01 -0.11 -0.04 2.10 1.99 2pqeA1 TYR 27 H 0.29 0.87 0.45 -0.55 8.29 9.35 2pqeA1 TYR 27 HA 0.09 0.18 0.85 -0.75 4.56 4.92 2pqeA1 TYR 27 HB2 0.34 -0.05 -0.04 -0.04 3.06 3.27 2pqeA1 TYR 27 HB3 0.24 0.06 0.11 -0.04 2.98 3.36 2pqeA1 TYR 27 HD2 0.14 -0.06 -0.13 -0.04 7.15 7.07 2pqeA1 TYR 27 HE2 0.10 0.08 0.01 -0.04 6.85 7.01 2pqeA1 LYS 28 H -0.60 0.31 0.19 -0.55 8.42 7.77 2pqeA1 LYS 28 HA -0.18 0.06 0.35 -0.75 4.32 3.79 2pqeA1 LYS 28 HB2 0.02 0.02 0.17 -0.04 1.87 2.03 2pqeA1 LYS 28 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 2pqeA1 LYS 28 HG2 0.37 -0.04 -0.17 -0.04 1.46 1.58 2pqeA1 LYS 28 HG3 0.17 0.29 -0.05 -0.04 1.46 1.82 2pqeA1 LYS 28 HD2 0.06 -0.01 0.10 -0.04 1.69 1.81 2pqeA1 LYS 28 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.72 2pqeA1 LYS 28 HE2 0.09 0.00 -0.08 -0.04 2.99 2.96 2pqeA1 LYS 28 HE3 0.06 0.02 -0.07 -0.04 2.99 2.95 2pqeA1 GLY 29 H -0.01 0.00 -0.76 -0.55 8.43 7.11 2pqeA1 GLY 29 HA2 0.01 -0.03 0.16 -0.51 4.01 3.65 2pqeA1 GLY 29 HA3 0.01 0.15 0.61 -0.51 4.01 4.28 2pqeA1 GLN 30 H 0.10 0.54 -0.15 -0.55 8.47 8.41 2pqeA1 GLN 30 HA 0.06 0.13 0.84 -0.75 4.36 4.64 2pqeA1 GLN 30 HB2 0.07 -0.02 -0.04 -0.04 2.15 2.12 2pqeA1 GLN 30 HB3 0.07 0.07 -0.21 -0.04 2.02 1.91 2pqeA1 GLN 30 HG2 0.17 0.18 -0.01 -0.04 2.40 2.70 2pqeA1 GLN 30 HG3 0.17 -0.17 0.05 -0.04 2.39 2.39 2pqeA1 GLN 30 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 2pqeA1 GLN 30 HE22 0.06 -0.07 -0.08 -0.04 7.69 7.56 2pqeA1 ALA 31 H 0.06 0.20 0.06 -0.55 8.40 8.18 2pqeA1 ALA 31 HA 0.12 0.11 0.44 -0.75 4.34 4.26 2pqeA1 ALA 31 HB3 0.05 0.00 0.00 -0.04 1.41 1.43 2pqeA1 MET 32 H 0.21 0.68 0.41 -0.55 8.47 9.21 2pqeA1 MET 32 HA 0.04 0.18 0.89 -0.75 4.52 4.88 2pqeA1 MET 32 HB2 -0.09 0.04 0.02 -0.04 2.15 2.08 2pqeA1 MET 32 HB3 0.03 0.02 -0.06 -0.04 2.03 1.98 2pqeA1 MET 32 HG2 0.38 0.17 0.22 -0.04 2.63 3.36 2pqeA1 MET 32 HG3 -0.38 -0.07 -0.22 -0.04 2.56 1.85 2pqeA1 MET 32 HE3 -0.32 0.01 -0.09 -0.04 2.10 1.65 2pqeA1 THR 33 H -0.01 0.22 0.14 -0.55 8.28 8.09 2pqeA1 THR 33 HA 0.08 0.07 0.57 -0.75 4.39 4.35 2pqeA1 THR 33 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 2pqeA1 THR 33 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 2pqeA1 PHE 34 H 0.23 0.86 0.52 -0.55 8.34 9.41 2pqeA1 PHE 34 HA -0.01 0.10 0.87 -0.75 4.62 4.82 2pqeA1 PHE 34 HB2 -0.02 0.07 0.19 -0.04 3.15 3.34 2pqeA1 PHE 34 HB3 -0.08 -0.02 -0.03 -0.04 3.06 2.89 2pqeA1 PHE 34 HD2 -0.08 0.07 0.01 -0.04 7.28 7.24 2pqeA1 PHE 34 HE2 0.05 0.03 -0.08 -0.04 7.38 7.34 2pqeA1 PHE 34 HZ 0.11 0.01 -0.05 -0.04 7.32 7.35 2pqeA1 ARG 35 H 0.00 0.57 0.05 -0.55 8.46 8.53 2pqeA1 ARG 35 HA -0.03 0.41 0.90 -0.75 4.34 4.86 2pqeA1 ARG 35 HB2 -0.04 -0.10 -0.18 -0.04 1.90 1.54 2pqeA1 ARG 35 HB3 -0.07 0.00 -0.15 -0.04 1.80 1.54 2pqeA1 ARG 35 HG2 -0.04 0.10 -0.12 -0.04 1.67 1.57 2pqeA1 ARG 35 HG3 -0.05 -0.03 -0.18 -0.04 1.67 1.38 2pqeA1 ARG 35 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.01 2pqeA1 ARG 35 HD3 -0.07 -0.04 -0.13 -0.04 3.22 2.94 2pqeA1 LEU 36 H -0.09 0.36 0.20 -0.55 8.37 8.30 2pqeA1 LEU 36 HA -0.22 0.24 0.59 -0.75 4.35 4.21 2pqeA1 LEU 36 HB2 -0.13 -0.03 0.20 -0.04 1.64 1.64 2pqeA1 LEU 36 HB3 -0.17 -0.03 -0.05 -0.04 1.64 1.34 2pqeA1 LEU 36 HG -0.15 0.07 0.11 -0.04 1.64 1.63 2pqeA1 LEU 36 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.69 2pqeA1 LEU 36 HD23 -0.20 -0.02 0.16 -0.04 0.89 0.79 2pqeA1 LEU 37 H -0.46 0.29 0.04 -0.55 8.37 7.69 2pqeA1 LEU 37 HA -0.24 0.09 0.53 -0.75 4.35 3.97 2pqeA1 LEU 37 HB2 -0.59 -0.07 -0.00 -0.04 1.64 0.94 2pqeA1 LEU 37 HB3 -0.46 -0.05 -0.12 -0.04 1.64 0.97 2pqeA1 LEU 37 HG -0.18 0.00 -0.10 -0.04 1.64 1.32 2pqeA1 LEU 37 HD13 -0.06 0.04 -0.25 -0.04 0.93 0.62 2pqeA1 LEU 37 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 2pqeA1 LEU 38 H -0.17 0.17 0.12 -0.55 8.37 7.95 2pqeA1 LEU 38 HA -0.09 -0.01 0.20 -0.75 4.35 3.70 2pqeA1 LEU 38 HB2 -0.08 0.16 -0.34 -0.04 1.64 1.33 2pqeA1 LEU 38 HB3 0.04 0.01 0.14 -0.04 1.64 1.79 2pqeA1 LEU 38 HG -0.00 -0.06 -0.16 -0.04 1.64 1.37 2pqeA1 LEU 38 HD13 0.19 -0.02 -0.20 -0.04 0.93 0.86 2pqeA1 LEU 38 HD23 0.02 0.05 -0.05 -0.04 0.89 0.87 2pqeA1 VAL 39 H -0.15 0.30 -0.33 -0.55 8.24 7.50 2pqeA1 VAL 39 HA -0.06 0.34 0.83 -0.75 4.13 4.49 2pqeA1 VAL 39 HB -0.13 -0.04 -0.21 -0.04 2.12 1.70 2pqeA1 VAL 39 HG13 -0.05 0.05 -0.06 -0.04 0.97 0.87 2pqeA1 VAL 39 HG23 -0.10 0.08 -0.43 -0.04 0.95 0.45 2pqeA1 ASP 40 H -0.06 0.48 0.06 -0.55 8.40 8.33 2pqeA1 ASP 40 HA -0.07 0.17 0.81 -0.75 4.63 4.78 2pqeA1 ASP 40 HB2 -0.06 -0.01 -0.35 -0.04 2.71 2.25 2pqeA1 ASP 40 HB3 -0.05 -0.06 -0.03 -0.04 2.70 2.51 2pqeA1 THR 41 H -0.07 0.19 0.06 -0.55 8.28 7.92 2pqeA1 THR 41 HA -0.07 0.24 0.94 -0.75 4.39 4.76 2pqeA1 THR 41 HB -0.06 -0.09 0.35 -0.04 4.32 4.48 2pqeA1 THR 41 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.93 2pqeA1 ALA 42 H -0.06 0.28 0.02 -0.55 8.40 8.09 2pqeA1 ALA 42 HA -0.03 -0.05 0.37 -0.75 4.34 3.87 2pqeA1 ALA 42 HB3 -0.02 -0.00 0.15 -0.04 1.41 1.49 2pqeA1 GLU 43 H -0.02 0.03 0.02 -0.55 8.60 8.09 2pqeA1 GLU 43 HA -0.03 0.27 0.61 -0.75 4.29 4.39 2pqeA1 GLU 43 HB2 -0.02 0.06 -0.25 -0.04 2.09 1.84 2pqeA1 GLU 43 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 2pqeA1 GLU 43 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.34 2pqeA1 GLU 43 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 2pqeA1 THR 44 H -0.01 0.14 -0.03 -0.55 8.28 7.84 2pqeA1 THR 44 HA 0.02 -0.09 0.45 -0.75 4.39 4.01 2pqeA1 THR 44 HB 0.00 0.05 0.10 -0.04 4.32 4.43 2pqeA1 THR 44 HG23 -0.01 -0.03 0.07 -0.04 1.22 1.21 2pqeA1 LYS 45 H 0.03 0.18 0.38 -0.55 8.42 8.45 2pqeA1 LYS 45 HA 0.01 0.21 0.78 -0.75 4.32 4.57 2pqeA1 LYS 45 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 2pqeA1 LYS 45 HB3 -0.01 0.03 -0.12 -0.04 1.79 1.64 2pqeA1 LYS 45 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.39 2pqeA1 LYS 45 HG3 -0.01 -0.01 0.13 -0.04 1.46 1.52 2pqeA1 LYS 45 HD2 -0.10 -0.02 -0.07 -0.04 1.69 1.46 2pqeA1 LYS 45 HD3 -0.07 0.01 0.03 -0.04 1.68 1.61 2pqeA1 LYS 45 HE2 -0.02 0.01 0.00 -0.04 2.99 2.93 2pqeA1 LYS 45 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2pqeA1 HIS 46 H 0.10 -0.20 0.12 -0.55 8.41 7.88 2pqeA1 HIS 46 HA 0.00 0.35 0.93 -0.75 4.63 5.15 2pqeA1 HIS 46 HB2 0.00 -0.06 0.01 -0.04 3.26 3.17 2pqeA1 HIS 46 HB3 -0.00 -0.10 -0.06 -0.04 3.20 3.00 2pqeA1 HIS 46 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 2pqeA1 HIS 46 HE1 0.01 0.03 0.03 -0.04 7.75 7.77 2pqeA1 THR 47 H 0.07 -0.20 0.04 -0.55 8.28 7.65 2pqeA1 THR 47 HA 0.02 -0.03 0.24 -0.75 4.39 3.87 2pqeA1 THR 47 HB 0.02 0.23 0.31 -0.04 4.32 4.83 2pqeA1 THR 47 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2pqeA1 LYS 48 H 0.01 -0.19 0.02 -0.55 8.42 7.70 2pqeA1 LYS 48 HA -0.07 0.33 0.67 -0.75 4.32 4.50 2pqeA1 LYS 48 HB2 -0.05 -0.00 0.02 -0.04 1.87 1.80 2pqeA1 LYS 48 HB3 -0.03 -0.28 0.10 -0.04 1.79 1.54 2pqeA1 LYS 48 HG2 -0.06 0.08 0.00 -0.04 1.46 1.45 2pqeA1 LYS 48 HG3 -0.10 0.10 0.01 -0.04 1.46 1.42 2pqeA1 LYS 48 HD2 -0.03 -0.19 -0.04 -0.04 1.69 1.39 2pqeA1 LYS 48 HD3 -0.04 0.11 -0.02 -0.04 1.68 1.69 2pqeA1 LYS 48 HE2 -0.04 0.09 0.01 -0.04 2.99 3.00 2pqeA1 LYS 48 HE3 -0.00 -0.14 0.03 -0.04 2.99 2.83 2pqeA1 LYS 49 H -0.02 -0.23 0.11 -0.55 8.42 7.72 2pqeA1 LYS 49 HA -0.02 0.21 0.34 -0.75 4.32 4.10 2pqeA1 LYS 49 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.82 2pqeA1 LYS 49 HB3 -0.03 0.33 0.15 -0.04 1.79 2.20 2pqeA1 LYS 49 HG2 -0.04 0.21 -0.24 -0.04 1.46 1.35 2pqeA1 LYS 49 HG3 -0.03 -0.43 -0.14 -0.04 1.46 0.82 2pqeA1 LYS 49 HD2 -0.06 -0.07 -0.18 -0.04 1.69 1.34 2pqeA1 LYS 49 HD3 -0.05 -0.02 -0.30 -0.04 1.68 1.27 2pqeA1 LYS 49 HE2 -0.06 0.03 -0.10 -0.04 2.99 2.82 2pqeA1 LYS 49 HE3 -0.04 0.07 -0.09 -0.04 2.99 2.89 2pqeA1 GLY 50 H -0.03 -0.13 0.23 -0.55 8.43 7.96 2pqeA1 GLY 50 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 2pqeA1 GLY 50 HA3 -0.03 0.41 1.00 -0.51 4.01 4.88 2pqeA1 VAL 51 H -0.05 -0.03 0.16 -0.55 8.24 7.77 2pqeA1 VAL 51 HA -0.12 -0.08 0.70 -0.75 4.13 3.89 2pqeA1 VAL 51 HB -0.10 0.11 0.00 -0.04 2.12 2.09 2pqeA1 VAL 51 HG13 -0.26 0.01 0.12 -0.04 0.97 0.80 2pqeA1 VAL 51 HG23 -0.08 0.05 -0.31 -0.04 0.95 0.57 2pqeA1 GLU 52 H -0.04 -0.07 0.15 -0.55 8.60 8.10 2pqeA1 GLU 52 HA -0.03 0.27 0.52 -0.75 4.29 4.30 2pqeA1 GLU 52 HB2 0.02 0.20 0.07 -0.04 2.09 2.34 2pqeA1 GLU 52 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 2pqeA1 GLU 52 HG2 0.00 -0.24 0.13 -0.04 2.34 2.18 2pqeA1 GLU 52 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 2pqeA1 LYS 53 H -0.03 -0.28 -0.22 -0.55 8.42 7.33 2pqeA1 LYS 53 HA 0.05 0.35 0.46 -0.75 4.32 4.43 2pqeA1 LYS 53 HB2 -0.06 0.12 0.13 -0.04 1.87 2.02 2pqeA1 LYS 53 HB3 0.01 0.19 -0.21 -0.04 1.79 1.74 2pqeA1 LYS 53 HG2 -0.02 -0.22 -0.16 -0.04 1.46 1.02 2pqeA1 LYS 53 HG3 -0.05 0.06 -0.04 -0.04 1.46 1.39 2pqeA1 LYS 53 HD2 0.02 0.10 -0.25 -0.04 1.69 1.51 2pqeA1 LYS 53 HD3 0.00 -0.20 -0.14 -0.04 1.68 1.30 2pqeA1 LYS 53 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 2pqeA1 LYS 53 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2pqeA1 TYR 54 H -0.15 0.22 -0.14 -0.55 8.29 7.67 2pqeA1 TYR 54 HA -0.05 0.05 0.34 -0.75 4.56 4.14 2pqeA1 TYR 54 HB2 -0.13 0.27 -0.17 -0.04 3.06 2.99 2pqeA1 TYR 54 HB3 -0.07 -0.06 0.26 -0.04 2.98 3.06 2pqeA1 TYR 54 HD2 -0.08 -0.07 -0.27 -0.04 7.15 6.70 2pqeA1 TYR 54 HE2 -0.04 0.15 -0.08 -0.04 6.85 6.84 2pqeA1 GLY 55 H -0.02 -0.10 -0.20 -0.55 8.43 7.57 2pqeA1 GLY 55 HA2 -0.01 0.15 0.47 -0.51 4.01 4.12 2pqeA1 GLY 55 HA3 -0.01 -0.05 0.27 -0.51 4.01 3.71 2pqeA1 ALA 56 H -0.02 0.20 0.03 -0.55 8.40 8.06 2pqeA1 ALA 56 HA -0.00 0.12 0.49 -0.75 4.34 4.19 2pqeA1 ALA 56 HB3 -0.02 0.09 0.15 -0.04 1.41 1.60 2pqeA1 GLU 57 H 0.03 -0.00 -0.39 -0.55 8.60 7.69 2pqeA1 GLU 57 HA 0.06 0.13 0.51 -0.75 4.29 4.23 2pqeA1 GLU 57 HB2 0.10 -0.02 0.06 -0.04 2.09 2.19 2pqeA1 GLU 57 HB3 0.21 0.12 0.03 -0.04 1.99 2.31 2pqeA1 GLU 57 HG2 0.11 0.08 -0.05 -0.04 2.34 2.43 2pqeA1 GLU 57 HG3 0.08 -0.07 0.07 -0.04 2.34 2.38 2pqeA1 ALA 58 H 0.05 0.30 -0.31 -0.55 8.40 7.90 2pqeA1 ALA 58 HA 0.07 0.04 0.38 -0.75 4.34 4.07 2pqeA1 ALA 58 HB3 -0.01 0.11 0.00 -0.04 1.41 1.47 2pqeA1 SER 59 H 0.01 0.37 -0.27 -0.55 8.46 8.03 2pqeA1 SER 59 HA -0.03 -0.06 0.43 -0.75 4.49 4.07 2pqeA1 SER 59 HB2 -0.01 0.04 -0.11 -0.04 3.95 3.82 2pqeA1 SER 59 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.80 2pqeA1 ALA 60 H 0.03 0.29 -0.34 -0.55 8.40 7.84 2pqeA1 ALA 60 HA 0.03 0.06 0.39 -0.75 4.34 4.06 2pqeA1 ALA 60 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2pqeA1 PHE 61 H 0.17 0.64 -0.14 -0.55 8.34 8.45 2pqeA1 PHE 61 HA -0.02 0.07 0.40 -0.75 4.62 4.33 2pqeA1 PHE 61 HB2 -0.02 0.04 0.07 -0.04 3.15 3.20 2pqeA1 PHE 61 HB3 -0.03 0.08 0.11 -0.04 3.06 3.18 2pqeA1 PHE 61 HD2 -0.04 -0.03 0.00 -0.04 7.28 7.17 2pqeA1 PHE 61 HE2 -0.03 -0.01 -0.36 -0.04 7.38 6.94 2pqeA1 PHE 61 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 2pqeA1 THR 62 H -0.07 0.42 -0.22 -0.55 8.28 7.86 2pqeA1 THR 62 HA -0.46 0.04 0.45 -0.75 4.39 3.67 2pqeA1 THR 62 HB -0.12 -0.03 0.11 -0.04 4.32 4.23 2pqeA1 THR 62 HG23 -0.18 -0.03 -0.01 -0.04 1.22 0.97 2pqeA1 LYS 63 H -0.05 0.58 -0.25 -0.55 8.42 8.16 2pqeA1 LYS 63 HA -0.04 -0.05 0.50 -0.75 4.32 3.97 2pqeA1 LYS 63 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 2pqeA1 LYS 63 HB3 -0.00 0.08 0.20 -0.04 1.79 2.03 2pqeA1 LYS 63 HG2 -0.01 -0.04 -0.13 -0.04 1.46 1.24 2pqeA1 LYS 63 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 2pqeA1 LYS 63 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2pqeA1 LYS 63 HD3 0.00 0.01 -0.10 -0.04 1.68 1.56 2pqeA1 LYS 63 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2pqeA1 LYS 63 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2pqeA1 LYS 64 H 0.01 0.69 -0.06 -0.55 8.42 8.51 2pqeA1 LYS 64 HA 0.01 0.08 0.52 -0.75 4.32 4.17 2pqeA1 LYS 64 HB2 0.05 -0.02 0.02 -0.04 1.87 1.88 2pqeA1 LYS 64 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 2pqeA1 LYS 64 HG2 0.11 -0.02 -0.04 -0.04 1.46 1.48 2pqeA1 LYS 64 HG3 0.12 -0.01 0.23 -0.04 1.46 1.76 2pqeA1 LYS 64 HD2 0.20 0.01 -0.14 -0.04 1.69 1.72 2pqeA1 LYS 64 HD3 0.09 -0.02 -0.11 -0.04 1.68 1.59 2pqeA1 LYS 64 HE2 0.12 -0.03 -0.08 -0.04 2.99 2.96 2pqeA1 LYS 64 HE3 0.25 -0.02 -0.01 -0.04 2.99 3.16 2pqeA1 MET 65 H -0.03 0.41 -0.27 -0.55 8.47 8.04 2pqeA1 MET 65 HA 0.03 0.10 0.42 -0.75 4.52 4.31 2pqeA1 MET 65 HB2 -0.03 0.10 0.11 -0.04 2.15 2.29 2pqeA1 MET 65 HB3 -0.28 -0.01 0.10 -0.04 2.03 1.80 2pqeA1 MET 65 HG2 -0.11 -0.08 -0.18 -0.04 2.63 2.22 2pqeA1 MET 65 HG3 0.02 0.02 0.03 -0.04 2.56 2.59 2pqeA1 MET 65 HE3 0.19 0.01 -0.06 -0.04 2.10 2.20 2pqeA1 VAL 66 H -0.07 0.31 -0.46 -0.55 8.24 7.47 2pqeA1 VAL 66 HA -0.05 0.06 0.57 -0.75 4.13 3.95 2pqeA1 VAL 66 HB -0.06 -0.09 -0.09 -0.04 2.12 1.84 2pqeA1 VAL 66 HG13 -0.11 -0.05 -0.07 -0.04 0.97 0.70 2pqeA1 VAL 66 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 2pqeA1 GLU 67 H -0.03 0.50 -0.05 -0.55 8.60 8.48 2pqeA1 GLU 67 HA -0.01 0.10 0.42 -0.75 4.29 4.05 2pqeA1 GLU 67 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 2pqeA1 GLU 67 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 2pqeA1 GLU 67 HG2 -0.01 -0.11 -0.01 -0.04 2.34 2.16 2pqeA1 GLU 67 HG3 -0.01 0.06 0.12 -0.04 2.34 2.46 2pqeA1 ASN 68 H -0.01 0.15 -0.55 -0.55 8.53 7.58 2pqeA1 ASN 68 HA 0.00 0.15 0.70 -0.75 4.76 4.85 2pqeA1 ASN 68 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 2pqeA1 ASN 68 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 2pqeA1 ASN 68 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2pqeA1 ASN 68 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2pqeA1 ALA 69 H -0.01 0.12 -0.41 -0.55 8.40 7.55 2pqeA1 ALA 69 HA 0.01 0.04 0.38 -0.75 4.34 4.01 2pqeA1 ALA 69 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 2pqeA1 LYS 70 H -0.01 0.29 -0.42 -0.55 8.42 7.72 2pqeA1 LYS 70 HA -0.01 0.05 0.27 -0.75 4.32 3.89 2pqeA1 LYS 70 HB2 -0.00 0.11 0.36 -0.04 1.87 2.30 2pqeA1 LYS 70 HB3 -0.00 -0.08 0.10 -0.04 1.79 1.77 2pqeA1 LYS 70 HG2 -0.00 0.03 -0.39 -0.04 1.46 1.06 2pqeA1 LYS 70 HG3 0.00 0.20 -0.37 -0.04 1.46 1.25 2pqeA1 LYS 70 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 2pqeA1 LYS 70 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 2pqeA1 LYS 70 HE2 0.00 0.07 -0.00 -0.04 2.99 3.02 2pqeA1 LYS 70 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2pqeA1 LYS 71 H -0.00 0.21 -0.84 -0.55 8.42 7.23 2pqeA1 LYS 71 HA -0.01 0.25 0.98 -0.75 4.32 4.79 2pqeA1 LYS 71 HB2 -0.00 0.11 -0.06 -0.04 1.87 1.87 2pqeA1 LYS 71 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 2pqeA1 LYS 71 HG2 -0.00 0.01 -0.17 -0.04 1.46 1.26 2pqeA1 LYS 71 HG3 -0.00 0.07 -0.00 -0.04 1.46 1.48 2pqeA1 LYS 71 HD2 0.01 -0.10 -0.05 -0.04 1.69 1.50 2pqeA1 LYS 71 HD3 0.00 -0.07 -0.21 -0.04 1.68 1.36 2pqeA1 LYS 71 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.92 2pqeA1 LYS 71 HE3 -0.00 0.06 -0.05 -0.04 2.99 2.96 2pqeA1 ILE 72 H -0.02 0.34 0.09 -0.55 8.25 8.11 2pqeA1 ILE 72 HA -0.01 0.30 1.16 -0.75 4.18 4.88 2pqeA1 ILE 72 HB -0.06 -0.09 -0.14 -0.04 1.89 1.56 2pqeA1 ILE 72 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.25 2pqeA1 ILE 72 HG13 -0.04 0.08 -0.21 -0.04 1.21 1.01 2pqeA1 ILE 72 HG23 -0.10 0.00 -0.20 -0.04 0.93 0.59 2pqeA1 ILE 72 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.55 2pqeA1 GLU 73 H 0.04 0.97 0.35 -0.55 8.60 9.41 2pqeA1 GLU 73 HA 0.02 0.03 0.80 -0.75 4.29 4.38 2pqeA1 GLU 73 HB2 0.04 -0.02 -0.10 -0.04 2.09 1.97 2pqeA1 GLU 73 HB3 0.01 -0.05 -0.51 -0.04 1.99 1.39 2pqeA1 GLU 73 HG2 0.02 -0.13 -0.10 -0.04 2.34 2.08 2pqeA1 GLU 73 HG3 0.01 -0.02 -0.44 -0.04 2.34 1.85 2pqeA1 VAL 74 H 0.06 0.26 -0.46 -0.55 8.24 7.56 2pqeA1 VAL 74 HA 0.10 0.35 1.06 -0.75 4.13 4.89 2pqeA1 VAL 74 HB -0.07 0.04 -0.08 -0.04 2.12 1.97 2pqeA1 VAL 74 HG13 -0.73 -0.01 -0.24 -0.04 0.97 -0.05 2pqeA1 VAL 74 HG23 0.18 0.05 0.01 -0.04 0.95 1.14 2pqeA1 GLU 75 H 0.13 0.48 0.21 -0.55 8.60 8.87 2pqeA1 GLU 75 HA 0.10 0.27 0.94 -0.75 4.29 4.85 2pqeA1 GLU 75 HB2 -0.03 -0.00 -0.25 -0.04 2.09 1.77 2pqeA1 GLU 75 HB3 0.27 -0.14 0.08 -0.04 1.99 2.17 2pqeA1 GLU 75 HG2 0.11 -0.07 -0.42 -0.04 2.34 1.91 2pqeA1 GLU 75 HG3 -0.00 0.17 -0.21 -0.04 2.34 2.27 2pqeA1 PHE 76 H 0.28 0.27 0.11 -0.55 8.34 8.44 2pqeA1 PHE 76 HA 0.09 0.05 0.85 -0.75 4.62 4.85 2pqeA1 PHE 76 HB2 0.02 -0.01 0.18 -0.04 3.15 3.30 2pqeA1 PHE 76 HB3 0.02 0.14 0.03 -0.04 3.06 3.21 2pqeA1 PHE 76 HD2 0.01 0.01 -0.02 -0.04 7.28 7.25 2pqeA1 PHE 76 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 2pqeA1 PHE 76 HZ -0.50 -0.06 -0.07 -0.04 7.32 6.64 2pqeA1 ASP 77 H 0.15 0.06 0.15 -0.55 8.40 8.21 2pqeA1 ASP 77 HA 0.15 0.22 0.59 -0.75 4.63 4.84 2pqeA1 ASP 77 HB2 0.23 0.00 0.14 -0.04 2.71 3.04 2pqeA1 ASP 77 HB3 0.16 -0.19 0.23 -0.04 2.70 2.86 2pqeA1 LYS 78 H 0.11 0.03 0.22 -0.55 8.42 8.22 2pqeA1 LYS 78 HA 0.07 0.16 0.51 -0.75 4.32 4.31 2pqeA1 LYS 78 HB2 0.07 -0.02 0.29 -0.04 1.87 2.17 2pqeA1 LYS 78 HB3 0.06 -0.08 0.12 -0.04 1.79 1.85 2pqeA1 LYS 78 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 2pqeA1 LYS 78 HG3 0.05 0.05 0.09 -0.04 1.46 1.60 2pqeA1 LYS 78 HD2 0.05 0.08 -0.02 -0.04 1.69 1.76 2pqeA1 LYS 78 HD3 0.07 -0.14 0.09 -0.04 1.68 1.66 2pqeA1 LYS 78 HE2 0.04 -0.05 0.04 -0.04 2.99 2.98 2pqeA1 LYS 78 HE3 0.03 0.02 0.02 -0.04 2.99 3.03 2pqeA1 GLY 79 H 0.09 -0.16 -0.48 -0.55 8.43 7.33 2pqeA1 GLY 79 HA2 0.05 0.02 0.23 -0.51 4.01 3.80 2pqeA1 GLY 79 HA3 0.05 -0.08 0.07 -0.51 4.01 3.54 2pqeA1 GLN 80 H 0.04 0.03 0.12 -0.55 8.47 8.11 2pqeA1 GLN 80 HA 0.04 0.14 0.48 -0.75 4.36 4.26 2pqeA1 GLN 80 HB2 0.03 0.02 0.03 -0.04 2.15 2.20 2pqeA1 GLN 80 HB3 0.05 0.07 0.14 -0.04 2.02 2.23 2pqeA1 GLN 80 HG2 0.02 -0.09 0.08 -0.04 2.40 2.37 2pqeA1 GLN 80 HG3 0.03 -0.09 -0.39 -0.04 2.39 1.90 2pqeA1 GLN 80 HE21 0.04 0.11 0.07 -0.04 6.97 7.15 2pqeA1 GLN 80 HE22 0.10 0.03 0.05 -0.04 7.69 7.83 2pqeA1 ARG 81 H 0.03 0.19 0.19 -0.55 8.46 8.32 2pqeA1 ARG 81 HA 0.26 0.20 0.45 -0.75 4.34 4.50 2pqeA1 ARG 81 HB2 -0.07 0.06 0.15 -0.04 1.90 2.00 2pqeA1 ARG 81 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.70 2pqeA1 ARG 81 HG2 -0.19 -0.03 0.15 -0.04 1.67 1.56 2pqeA1 ARG 81 HG3 -0.76 0.04 0.06 -0.04 1.67 0.97 2pqeA1 ARG 81 HD2 -0.26 -0.02 0.01 -0.04 3.22 2.91 2pqeA1 ARG 81 HD3 -0.41 0.01 -0.01 -0.04 3.22 2.77 2pqeA1 THR 82 H 0.02 0.06 -0.33 -0.55 8.28 7.48 2pqeA1 THR 82 HA 0.02 0.18 0.69 -0.75 4.39 4.52 2pqeA1 THR 82 HB 0.00 -0.25 0.06 -0.04 4.32 4.09 2pqeA1 THR 82 HG23 -0.04 0.10 -0.27 -0.04 1.22 0.97 2pqeA1 ASP 83 H 0.05 0.20 -0.07 -0.55 8.40 8.04 2pqeA1 ASP 83 HA 0.04 0.14 0.50 -0.75 4.63 4.56 2pqeA1 ASP 83 HB2 0.05 -0.00 0.07 -0.04 2.71 2.78 2pqeA1 ASP 83 HB3 0.19 0.03 0.16 -0.04 2.70 3.04 2pqeA1 LYS 84 H -0.02 0.66 -0.05 -0.55 8.42 8.46 2pqeA1 LYS 84 HA -0.11 0.05 0.29 -0.75 4.32 3.80 2pqeA1 LYS 84 HB2 -0.35 0.16 0.02 -0.04 1.87 1.66 2pqeA1 LYS 84 HB3 -0.22 0.02 0.18 -0.04 1.79 1.74 2pqeA1 LYS 84 HG2 -0.03 -0.12 -0.13 -0.04 1.46 1.15 2pqeA1 LYS 84 HG3 -0.05 0.03 -0.07 -0.04 1.46 1.33 2pqeA1 LYS 84 HD2 -0.08 0.03 0.06 -0.04 1.69 1.66 2pqeA1 LYS 84 HD3 -0.03 0.01 0.07 -0.04 1.68 1.68 2pqeA1 LYS 84 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2pqeA1 LYS 84 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 2pqeA1 TYR 85 H 0.03 -0.16 -0.67 -0.55 8.29 6.94 2pqeA1 TYR 85 HA -0.01 0.27 0.70 -0.75 4.56 4.77 2pqeA1 TYR 85 HB2 -0.01 -0.12 -0.13 -0.04 3.06 2.76 2pqeA1 TYR 85 HB3 -0.01 0.01 0.09 -0.04 2.98 3.03 2pqeA1 TYR 85 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.11 2pqeA1 TYR 85 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.78 2pqeA1 GLY 86 H 0.02 -0.00 -0.07 -0.55 8.43 7.84 2pqeA1 GLY 86 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2pqeA1 GLY 86 HA3 0.01 0.11 0.34 -0.51 4.01 3.96 2pqeA1 ARG 87 H 0.05 -0.29 -0.58 -0.55 8.46 7.09 2pqeA1 ARG 87 HA -0.04 0.23 0.69 -0.75 4.34 4.47 2pqeA1 ARG 87 HB2 0.02 -0.20 -0.08 -0.04 1.90 1.60 2pqeA1 ARG 87 HB3 -0.04 0.05 -0.01 -0.04 1.80 1.76 2pqeA1 ARG 87 HG2 0.04 0.27 -0.19 -0.04 1.67 1.75 2pqeA1 ARG 87 HG3 0.10 -0.10 -0.12 -0.04 1.67 1.50 2pqeA1 ARG 87 HD2 -0.04 -0.05 -0.18 -0.04 3.22 2.91 2pqeA1 ARG 87 HD3 -0.03 0.01 -0.11 -0.04 3.22 3.04 2pqeA1 GLY 88 H -0.15 0.48 0.29 -0.55 8.43 8.50 2pqeA1 GLY 88 HA2 0.02 0.43 1.03 -0.51 4.01 4.98 2pqeA1 GLY 88 HA3 -0.53 -0.03 0.35 -0.51 4.01 3.28 2pqeA1 LEU 89 H 0.06 0.46 -0.11 -0.55 8.37 8.24 2pqeA1 LEU 89 HA -0.10 0.13 0.49 -0.75 4.35 4.11 2pqeA1 LEU 89 HB2 0.05 0.19 0.03 -0.04 1.64 1.88 2pqeA1 LEU 89 HB3 -0.04 -0.09 -0.07 -0.04 1.64 1.40 2pqeA1 LEU 89 HG 0.00 -0.18 -0.09 -0.04 1.64 1.33 2pqeA1 LEU 89 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2pqeA1 LEU 89 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.68 2pqeA1 ALA 90 H -0.23 0.69 0.46 -0.55 8.40 8.77 2pqeA1 ALA 90 HA -0.28 -0.07 0.48 -0.75 4.34 3.72 2pqeA1 ALA 90 HB3 -0.86 0.04 -0.16 -0.04 1.41 0.39 2pqeA1 TYR 91 H 0.07 0.52 0.34 -0.55 8.29 8.67 2pqeA1 TYR 91 HA -0.22 0.01 0.74 -0.75 4.56 4.33 2pqeA1 TYR 91 HB2 0.00 0.06 0.18 -0.04 3.06 3.26 2pqeA1 TYR 91 HB3 -0.52 0.00 0.06 -0.04 2.98 2.48 2pqeA1 TYR 91 HD2 -0.20 0.04 0.09 -0.04 7.15 7.04 2pqeA1 TYR 91 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 2pqeA1 ILE 92 H -0.25 0.05 0.26 -0.55 8.25 7.77 2pqeA1 ILE 92 HA -0.12 0.25 0.89 -0.75 4.18 4.45 2pqeA1 ILE 92 HB -0.20 -0.11 0.10 -0.04 1.89 1.64 2pqeA1 ILE 92 HG12 -0.15 -0.05 -0.05 -0.04 1.49 1.20 2pqeA1 ILE 92 HG13 -0.12 0.07 -0.06 -0.04 1.21 1.06 2pqeA1 ILE 92 HG23 -0.14 0.02 -0.13 -0.04 0.93 0.64 2pqeA1 ILE 92 HD13 -0.13 0.04 -0.21 -0.04 0.88 0.53 2pqeA1 TYR 93 H 0.05 0.54 0.31 -0.55 8.29 8.64 2pqeA1 TYR 93 HA -0.04 0.17 1.14 -0.75 4.56 5.07 2pqeA1 TYR 93 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.05 2pqeA1 TYR 93 HB3 -0.02 0.02 -0.08 -0.04 2.98 2.86 2pqeA1 TYR 93 HD2 -0.03 0.16 -0.28 -0.04 7.15 6.96 2pqeA1 TYR 93 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.64 2pqeA1 ALA 94 H 0.03 0.52 0.24 -0.55 8.40 8.65 2pqeA1 ALA 94 HA 0.00 0.24 1.15 -0.75 4.34 4.98 2pqeA1 ALA 94 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 2pqeA1 ASP 95 H 0.01 0.97 0.36 -0.55 8.40 9.19 2pqeA1 ASP 95 HA 0.01 0.04 0.33 -0.75 4.63 4.26 2pqeA1 ASP 95 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 2pqeA1 ASP 95 HB3 0.02 0.05 0.08 -0.04 2.70 2.80 2pqeA1 GLY 96 H 0.04 0.01 -0.50 -0.55 8.43 7.44 2pqeA1 GLY 96 HA2 0.02 -0.06 0.16 -0.51 4.01 3.63 2pqeA1 GLY 96 HA3 0.02 0.14 0.46 -0.51 4.01 4.11 2pqeA1 LYS 97 H 0.08 0.27 -0.29 -0.55 8.42 7.93 2pqeA1 LYS 97 HA 0.08 0.18 0.93 -0.75 4.32 4.76 2pqeA1 LYS 97 HB2 0.05 0.11 -0.08 -0.04 1.87 1.90 2pqeA1 LYS 97 HB3 0.04 0.13 0.07 -0.04 1.79 1.99 2pqeA1 LYS 97 HG2 0.04 -0.06 -0.25 -0.04 1.46 1.15 2pqeA1 LYS 97 HG3 0.06 -0.19 0.08 -0.04 1.46 1.37 2pqeA1 LYS 97 HD2 0.05 0.07 -0.02 -0.04 1.69 1.74 2pqeA1 LYS 97 HD3 0.07 0.01 -0.05 -0.04 1.68 1.67 2pqeA1 LYS 97 HE2 0.08 -0.02 -0.02 -0.04 2.99 3.00 2pqeA1 LYS 97 HE3 0.05 -0.06 0.02 -0.04 2.99 2.96 2pqeA1 MET 98 H 0.08 0.23 0.13 -0.55 8.47 8.36 2pqeA1 MET 98 HA -0.11 0.15 0.75 -0.75 4.52 4.56 2pqeA1 MET 98 HB2 0.06 0.10 0.20 -0.04 2.15 2.46 2pqeA1 MET 98 HB3 -0.02 -0.27 0.06 -0.04 2.03 1.75 2pqeA1 MET 98 HG2 0.04 -0.02 0.03 -0.04 2.63 2.64 2pqeA1 MET 98 HG3 0.30 0.08 -0.05 -0.04 2.56 2.85 2pqeA1 MET 98 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.10 2pqeA1 VAL 99 H -0.26 0.57 0.40 -0.55 8.24 8.39 2pqeA1 VAL 99 HA -0.15 0.15 0.43 -0.75 4.13 3.81 2pqeA1 VAL 99 HB -0.22 -0.04 0.13 -0.04 2.12 1.95 2pqeA1 VAL 99 HG13 -0.30 0.01 -0.08 -0.04 0.97 0.56 2pqeA1 VAL 99 HG23 -0.17 0.06 -0.19 -0.04 0.95 0.61 2pqeA1 ASN 100 H -0.18 0.19 0.08 -0.55 8.53 8.07 2pqeA1 ASN 100 HA -0.07 0.08 0.36 -0.75 4.76 4.38 2pqeA1 ASN 100 HB2 0.03 0.10 -0.05 -0.04 2.88 2.93 2pqeA1 ASN 100 HB3 -0.04 0.02 0.10 -0.04 2.79 2.82 2pqeA1 ASN 100 HD21 0.14 0.08 -0.07 -0.04 7.03 7.13 2pqeA1 ASN 100 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.67 2pqeA1 GLU 101 H -0.03 0.05 -0.28 -0.55 8.60 7.80 2pqeA1 GLU 101 HA 0.04 0.08 0.38 -0.75 4.29 4.03 2pqeA1 GLU 101 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 2pqeA1 GLU 101 HB3 0.04 0.10 -0.02 -0.04 1.99 2.06 2pqeA1 GLU 101 HG2 0.04 -0.00 -0.04 -0.04 2.34 2.29 2pqeA1 GLU 101 HG3 0.02 -0.06 0.02 -0.04 2.34 2.27 2pqeA1 ALA 102 H 0.04 0.38 -0.23 -0.55 8.40 8.04 2pqeA1 ALA 102 HA 0.10 0.07 0.36 -0.75 4.34 4.11 2pqeA1 ALA 102 HB3 0.24 0.07 0.08 -0.04 1.41 1.76 2pqeA1 LEU 103 H 0.09 0.53 -0.29 -0.55 8.37 8.16 2pqeA1 LEU 103 HA 0.39 0.09 0.46 -0.75 4.35 4.54 2pqeA1 LEU 103 HB2 -0.00 0.10 0.19 -0.04 1.64 1.89 2pqeA1 LEU 103 HB3 0.02 -0.15 -0.02 -0.04 1.64 1.45 2pqeA1 LEU 103 HG -0.22 0.05 -0.04 -0.04 1.64 1.40 2pqeA1 LEU 103 HD13 -0.17 -0.03 -0.26 -0.04 0.93 0.43 2pqeA1 LEU 103 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 2pqeA1 VAL 104 H 0.04 0.71 0.10 -0.55 8.24 8.54 2pqeA1 VAL 104 HA 0.00 0.12 0.61 -0.75 4.13 4.11 2pqeA1 VAL 104 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 2pqeA1 VAL 104 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.91 2pqeA1 VAL 104 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 2pqeA1 ARG 105 H 0.05 0.71 -0.00 -0.55 8.46 8.66 2pqeA1 ARG 105 HA 0.04 0.08 0.41 -0.75 4.34 4.11 2pqeA1 ARG 105 HB2 0.04 -0.10 0.12 -0.04 1.90 1.92 2pqeA1 ARG 105 HB3 0.03 0.02 0.07 -0.04 1.80 1.89 2pqeA1 ARG 105 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 2pqeA1 ARG 105 HG3 0.02 0.00 0.08 -0.04 1.67 1.73 2pqeA1 ARG 105 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 2pqeA1 ARG 105 HD3 0.03 -0.06 -0.06 -0.04 3.22 3.09 2pqeA1 GLN 106 H 0.00 0.16 -0.63 -0.55 8.47 7.46 2pqeA1 GLN 106 HA -0.08 0.12 0.64 -0.75 4.36 4.29 2pqeA1 GLN 106 HB2 -0.10 0.08 0.19 -0.04 2.15 2.27 2pqeA1 GLN 106 HB3 -0.22 -0.08 0.00 -0.04 2.02 1.67 2pqeA1 GLN 106 HG2 -0.08 -0.09 -0.05 -0.04 2.40 2.14 2pqeA1 GLN 106 HG3 -0.22 -0.00 0.05 -0.04 2.39 2.18 2pqeA1 GLN 106 HE21 -0.57 -0.03 -0.03 -0.04 6.97 6.30 2pqeA1 GLN 106 HE22 -0.26 -0.01 -0.02 -0.04 7.69 7.36 2pqeA1 GLY 107 H -0.07 0.27 -0.13 -0.55 8.43 7.96 2pqeA1 GLY 107 HA2 -0.24 0.07 0.36 -0.51 4.01 3.70 2pqeA1 GLY 107 HA3 -0.26 -0.04 0.89 -0.51 4.01 4.09 2pqeA1 LEU 108 H -0.12 0.66 0.30 -0.55 8.37 8.66 2pqeA1 LEU 108 HA -0.16 0.18 0.95 -0.75 4.35 4.57 2pqeA1 LEU 108 HB2 0.11 0.05 0.13 -0.04 1.64 1.88 2pqeA1 LEU 108 HB3 0.08 -0.08 -0.01 -0.04 1.64 1.58 2pqeA1 LEU 108 HG 0.17 0.00 -0.11 -0.04 1.64 1.65 2pqeA1 LEU 108 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 2pqeA1 LEU 108 HD23 -0.19 -0.02 -0.42 -0.04 0.89 0.22 2pqeA1 ALA 109 H -0.09 0.11 -0.17 -0.55 8.40 7.72 2pqeA1 ALA 109 HA -0.12 0.36 1.08 -0.75 4.34 4.91 2pqeA1 ALA 109 HB3 -0.05 -0.06 -0.14 -0.04 1.41 1.11 2pqeA1 LYS 110 H -0.10 0.44 0.24 -0.55 8.42 8.44 2pqeA1 LYS 110 HA 0.20 0.21 0.75 -0.75 4.32 4.72 2pqeA1 LYS 110 HB2 0.49 -0.02 0.11 -0.04 1.87 2.41 2pqeA1 LYS 110 HB3 -0.25 0.04 -0.02 -0.04 1.79 1.51 2pqeA1 LYS 110 HG2 -0.05 0.02 -0.05 -0.04 1.46 1.34 2pqeA1 LYS 110 HG3 -0.03 -0.11 -0.03 -0.04 1.46 1.24 2pqeA1 LYS 110 HD2 -0.03 -0.05 -0.49 -0.04 1.69 1.07 2pqeA1 LYS 110 HD3 0.15 0.08 -0.12 -0.04 1.68 1.75 2pqeA1 LYS 110 HE2 0.06 -0.02 -0.10 -0.04 2.99 2.88 2pqeA1 LYS 110 HE3 0.01 -0.05 -0.15 -0.04 2.99 2.76 2pqeA1 VAL 111 H 0.22 0.18 0.10 -0.55 8.24 8.19 2pqeA1 VAL 111 HA -0.02 0.20 0.75 -0.75 4.13 4.31 2pqeA1 VAL 111 HB -0.07 0.02 0.14 -0.04 2.12 2.17 2pqeA1 VAL 111 HG13 -0.04 0.05 -0.07 -0.04 0.97 0.88 2pqeA1 VAL 111 HG23 0.08 -0.01 -0.06 -0.04 0.95 0.92 2pqeA1 ALA 112 H -0.11 0.21 -0.63 -0.55 8.40 7.33 2pqeA1 ALA 112 HA -0.22 0.13 0.17 -0.75 4.34 3.67 2pqeA1 ALA 112 HB3 -0.11 -0.00 -0.09 -0.04 1.41 1.18 2pqeA1 TYR 113 H -0.05 0.15 -0.00 -0.55 8.29 7.83 2pqeA1 TYR 113 HA -0.03 0.15 0.71 -0.75 4.56 4.64 2pqeA1 TYR 113 HB2 -0.02 -0.04 0.03 -0.04 3.06 2.99 2pqeA1 TYR 113 HB3 -0.01 0.03 -0.06 -0.04 2.98 2.90 2pqeA1 TYR 113 HD2 0.02 -0.06 0.01 -0.04 7.15 7.08 2pqeA1 TYR 113 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 2pqeA1 VAL 114 H 0.06 0.22 0.05 -0.55 8.24 8.02 2pqeA1 VAL 114 HA -0.26 0.11 0.83 -0.75 4.13 4.05 2pqeA1 VAL 114 HB 0.01 0.20 0.13 -0.04 2.12 2.43 2pqeA1 VAL 114 HG13 -0.02 -0.07 -0.08 -0.04 0.97 0.76 2pqeA1 VAL 114 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 2pqeA1 TYR 115 H -0.55 0.16 0.18 -0.55 8.29 7.52 2pqeA1 TYR 115 HA 0.02 0.11 0.37 -0.75 4.56 4.31 2pqeA1 TYR 115 HB2 0.02 -0.02 0.11 -0.04 3.06 3.13 2pqeA1 TYR 115 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 2pqeA1 TYR 115 HD2 0.02 0.00 0.02 -0.04 7.15 7.16 2pqeA1 TYR 115 HE2 0.02 0.01 0.02 -0.04 6.85 6.86 2pqeA1 LYS 116 H 0.10 0.06 -0.11 -0.55 8.42 7.91 2pqeA1 LYS 116 HA 0.07 0.09 0.28 -0.75 4.32 4.00 2pqeA1 LYS 116 HB2 0.06 -0.01 0.00 -0.04 1.87 1.88 2pqeA1 LYS 116 HB3 0.08 0.31 0.08 -0.04 1.79 2.21 2pqeA1 LYS 116 HG2 0.10 0.03 -0.29 -0.04 1.46 1.26 2pqeA1 LYS 116 HG3 0.10 -0.09 -0.07 -0.04 1.46 1.35 2pqeA1 LYS 116 HD2 0.05 -0.00 -0.14 -0.04 1.69 1.56 2pqeA1 LYS 116 HD3 0.04 0.04 -0.08 -0.04 1.68 1.65 2pqeA1 LYS 116 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.90 2pqeA1 LYS 116 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 2pqeA1 GLY 117 H 0.05 0.23 -0.06 -0.55 8.43 8.11 2pqeA1 GLY 117 HA2 0.05 0.12 0.21 -0.51 4.01 3.88 2pqeA1 GLY 117 HA3 0.05 0.26 0.65 -0.51 4.01 4.47 2pqeA1 ASN 118 H 0.05 0.21 -0.50 -0.55 8.53 7.75 2pqeA1 ASN 118 HA 0.11 0.06 0.97 -0.75 4.76 5.14 2pqeA1 ASN 118 HB2 0.03 0.01 0.02 -0.04 2.88 2.90 2pqeA1 ASN 118 HB3 0.03 0.02 0.12 -0.04 2.79 2.92 2pqeA1 ASN 118 HD21 0.05 0.01 -0.18 -0.04 7.03 6.87 2pqeA1 ASN 118 HD22 0.10 0.05 -0.08 -0.04 7.74 7.77 2pqeA1 ASN 119 H 0.10 0.22 0.01 -0.55 8.53 8.31 2pqeA1 ASN 119 HA 0.10 0.11 0.51 -0.75 4.76 4.73 2pqeA1 ASN 119 HB2 0.06 -0.04 -0.21 -0.04 2.88 2.65 2pqeA1 ASN 119 HB3 0.05 0.07 0.16 -0.04 2.79 3.04 2pqeA1 ASN 119 HD21 0.06 -0.18 -0.27 -0.04 7.03 6.60 2pqeA1 ASN 119 HD22 0.06 0.20 -0.10 -0.04 7.74 7.87 2pqeA1 THR 120 H 0.16 0.03 0.13 -0.55 8.28 8.05 2pqeA1 THR 120 HA -0.00 0.29 0.74 -0.75 4.39 4.66 2pqeA1 THR 120 HB 0.16 -0.07 0.16 -0.04 4.32 4.52 2pqeA1 THR 120 HG23 -0.19 0.05 0.01 -0.04 1.22 1.05 2pqeA1 HIS 121 H 0.29 0.06 0.05 -0.55 8.41 8.27 2pqeA1 HIS 121 HA -0.03 0.24 0.72 -0.75 4.63 4.80 2pqeA1 HIS 121 HB2 -0.18 0.03 0.04 -0.04 3.26 3.11 2pqeA1 HIS 121 HB3 -0.17 -0.01 0.17 -0.04 3.20 3.15 2pqeA1 HIS 121 HD2 -0.17 0.01 0.01 -0.04 6.97 6.78 2pqeA1 HIS 121 HE1 -0.09 0.08 -0.03 -0.04 7.75 7.67 2pqeA1 GLU 122 H 0.10 0.14 -0.79 -0.55 8.60 7.51 2pqeA1 GLU 122 HA 0.11 0.07 0.31 -0.75 4.29 4.03 2pqeA1 GLU 122 HB2 0.09 -0.12 -0.05 -0.04 2.09 1.97 2pqeA1 GLU 122 HB3 0.06 0.14 -0.12 -0.04 1.99 2.03 2pqeA1 GLU 122 HG2 0.08 -0.02 0.10 -0.04 2.34 2.45 2pqeA1 GLU 122 HG3 0.09 -0.00 0.03 -0.04 2.34 2.42 2pqeA1 GLN 123 H 0.03 0.11 -0.62 -0.55 8.47 7.44 2pqeA1 GLN 123 HA 0.03 0.17 0.49 -0.75 4.36 4.30 2pqeA1 GLN 123 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.14 2pqeA1 GLN 123 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 2pqeA1 GLN 123 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 2pqeA1 GLN 123 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 2pqeA1 GLN 123 HE21 -0.04 0.09 0.09 -0.04 6.97 7.06 2pqeA1 GLN 123 HE22 -0.03 0.02 0.03 -0.04 7.69 7.68 2pqeA1 LEU 124 H 0.03 0.13 -0.02 -0.55 8.37 7.97 2pqeA1 LEU 124 HA 0.03 0.14 0.48 -0.75 4.35 4.24 2pqeA1 LEU 124 HB2 0.05 0.00 0.02 -0.04 1.64 1.67 2pqeA1 LEU 124 HB3 0.03 0.07 0.10 -0.04 1.64 1.80 2pqeA1 LEU 124 HG 0.08 0.15 0.20 -0.04 1.64 2.03 2pqeA1 LEU 124 HD13 0.09 -0.00 -0.00 -0.04 0.93 0.97 2pqeA1 LEU 124 HD23 0.01 -0.01 0.10 -0.04 0.89 0.95 2pqeA1 LEU 125 H 0.08 0.45 -0.18 -0.55 8.37 8.17 2pqeA1 LEU 125 HA 0.08 0.02 0.37 -0.75 4.35 4.06 2pqeA1 LEU 125 HB2 0.10 -0.02 0.08 -0.04 1.64 1.76 2pqeA1 LEU 125 HB3 0.08 0.08 -0.03 -0.04 1.64 1.72 2pqeA1 LEU 125 HG 0.15 -0.09 -0.01 -0.04 1.64 1.65 2pqeA1 LEU 125 HD13 0.28 -0.05 -0.32 -0.04 0.93 0.79 2pqeA1 LEU 125 HD23 0.15 0.06 -0.05 -0.04 0.89 1.01 2pqeA1 ARG 126 H 0.05 0.37 -0.29 -0.55 8.46 8.04 2pqeA1 ARG 126 HA 0.03 0.03 0.44 -0.75 4.34 4.09 2pqeA1 ARG 126 HB2 0.04 0.27 0.22 -0.04 1.90 2.38 2pqeA1 ARG 126 HB3 0.02 0.05 0.03 -0.04 1.80 1.86 2pqeA1 ARG 126 HG2 0.00 -0.06 0.10 -0.04 1.67 1.68 2pqeA1 ARG 126 HG3 0.04 -0.00 0.06 -0.04 1.67 1.72 2pqeA1 ARG 126 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 2pqeA1 ARG 126 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2pqeA1 LYS 127 H 0.03 0.28 -0.43 -0.55 8.42 7.75 2pqeA1 LYS 127 HA 0.01 0.06 0.46 -0.75 4.32 4.10 2pqeA1 LYS 127 HB2 0.02 0.13 0.24 -0.04 1.87 2.22 2pqeA1 LYS 127 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 2pqeA1 LYS 127 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2pqeA1 LYS 127 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 2pqeA1 LYS 127 HD2 0.02 0.18 0.00 -0.04 1.69 1.84 2pqeA1 LYS 127 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2pqeA1 LYS 127 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2pqeA1 LYS 127 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2pqeA1 SER 128 H 0.05 0.60 -0.05 -0.55 8.46 8.52 2pqeA1 SER 128 HA 0.05 0.06 0.39 -0.75 4.49 4.23 2pqeA1 SER 128 HB2 0.05 0.07 0.15 -0.04 3.95 4.19 2pqeA1 SER 128 HB3 0.07 0.03 0.02 -0.04 3.93 4.01 2pqeA1 GLU 129 H 0.08 0.41 -0.32 -0.55 8.60 8.22 2pqeA1 GLU 129 HA 0.31 0.07 0.43 -0.75 4.29 4.35 2pqeA1 GLU 129 HB2 0.16 0.01 0.10 -0.04 2.09 2.32 2pqeA1 GLU 129 HB3 0.04 0.10 0.15 -0.04 1.99 2.24 2pqeA1 GLU 129 HG2 -0.13 -0.02 -0.07 -0.04 2.34 2.08 2pqeA1 GLU 129 HG3 0.46 -0.13 0.07 -0.04 2.34 2.69 2pqeA1 ALA 130 H 0.00 0.56 -0.12 -0.55 8.40 8.29 2pqeA1 ALA 130 HA -0.13 0.00 0.44 -0.75 4.34 3.91 2pqeA1 ALA 130 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2pqeA1 GLN 131 H 0.02 0.58 -0.16 -0.55 8.47 8.36 2pqeA1 GLN 131 HA 0.01 0.02 0.41 -0.75 4.36 4.05 2pqeA1 GLN 131 HB2 0.04 0.11 0.12 -0.04 2.15 2.38 2pqeA1 GLN 131 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2pqeA1 GLN 131 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 2pqeA1 GLN 131 HG3 0.02 0.10 -0.01 -0.04 2.39 2.46 2pqeA1 GLN 131 HE21 0.01 0.00 0.03 -0.04 6.97 6.98 2pqeA1 GLN 131 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2pqeA1 ALA 132 H 0.10 0.40 -0.29 -0.55 8.40 8.07 2pqeA1 ALA 132 HA 0.11 0.09 0.48 -0.75 4.34 4.26 2pqeA1 ALA 132 HB3 0.27 -0.00 0.12 -0.04 1.41 1.76 2pqeA1 LYS 133 H 0.02 0.48 -0.21 -0.55 8.42 8.16 2pqeA1 LYS 133 HA 0.03 0.01 0.56 -0.75 4.32 4.16 2pqeA1 LYS 133 HB2 -0.58 0.17 0.16 -0.04 1.87 1.58 2pqeA1 LYS 133 HB3 -0.25 0.03 0.13 -0.04 1.79 1.65 2pqeA1 LYS 133 HG2 -1.15 -0.07 0.06 -0.04 1.46 0.25 2pqeA1 LYS 133 HG3 -0.67 -0.04 0.01 -0.04 1.46 0.72 2pqeA1 LYS 133 HD2 -0.22 -0.03 -0.00 -0.04 1.69 1.39 2pqeA1 LYS 133 HD3 -0.15 0.06 -0.24 -0.04 1.68 1.31 2pqeA1 LYS 133 HE2 0.06 0.08 0.25 -0.04 2.99 3.34 2pqeA1 LYS 133 HE3 -0.01 -0.09 0.10 -0.04 2.99 2.95 2pqeA1 LYS 134 H -0.04 0.71 0.09 -0.55 8.42 8.63 2pqeA1 LYS 134 HA -0.02 0.03 0.43 -0.75 4.32 4.01 2pqeA1 LYS 134 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 2pqeA1 LYS 134 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.76 2pqeA1 LYS 134 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 2pqeA1 LYS 134 HG3 -0.06 -0.02 0.16 -0.04 1.46 1.49 2pqeA1 LYS 134 HD2 -0.04 -0.14 -0.14 -0.04 1.69 1.33 2pqeA1 LYS 134 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.52 2pqeA1 LYS 134 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2pqeA1 LYS 134 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 2pqeA1 GLU 135 H 0.03 0.25 -0.39 -0.55 8.60 7.94 2pqeA1 GLU 135 HA 0.02 0.07 0.57 -0.75 4.29 4.21 2pqeA1 GLU 135 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 2pqeA1 GLU 135 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.89 2pqeA1 GLU 135 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 2pqeA1 GLU 135 HG3 0.02 0.14 0.10 -0.04 2.34 2.55 2pqeA1 LYS 136 H 0.09 0.12 -0.52 -0.55 8.42 7.55 2pqeA1 LYS 136 HA 0.16 0.01 0.15 -0.75 4.32 3.89 2pqeA1 LYS 136 HB2 0.05 0.18 0.10 -0.04 1.87 2.16 2pqeA1 LYS 136 HB3 0.08 -0.13 0.10 -0.04 1.79 1.81 2pqeA1 LYS 136 HG2 0.06 0.26 -0.23 -0.04 1.46 1.51 2pqeA1 LYS 136 HG3 0.05 -0.07 -0.17 -0.04 1.46 1.23 2pqeA1 LYS 136 HD2 0.10 -0.13 0.12 -0.04 1.69 1.74 2pqeA1 LYS 136 HD3 0.10 0.10 0.14 -0.04 1.68 1.99 2pqeA1 LYS 136 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 2pqeA1 LYS 136 HE3 0.04 0.00 -0.03 -0.04 2.99 2.97 2pqeA1 LEU 137 H 0.09 0.24 0.01 -0.55 8.37 8.16 2pqeA1 LEU 137 HA -0.02 0.16 0.45 -0.75 4.35 4.19 2pqeA1 LEU 137 HB2 -0.04 -0.22 0.11 -0.04 1.64 1.45 2pqeA1 LEU 137 HB3 -0.11 0.23 0.07 -0.04 1.64 1.78 2pqeA1 LEU 137 HG 0.01 -0.03 -0.08 -0.04 1.64 1.50 2pqeA1 LEU 137 HD13 0.01 -0.06 -0.11 -0.04 0.93 0.72 2pqeA1 LEU 137 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 2pqeA1 ASN 138 H -0.22 -0.05 0.09 -0.55 8.53 7.81 2pqeA1 ASN 138 HA -0.25 0.28 0.87 -0.75 4.76 4.91 2pqeA1 ASN 138 HB2 -0.71 0.14 0.28 -0.04 2.88 2.54 2pqeA1 ASN 138 HB3 -2.79 -0.07 0.06 -0.04 2.79 -0.05 2pqeA1 ASN 138 HD21 -0.46 -0.03 -0.06 -0.04 7.03 6.44 2pqeA1 ASN 138 HD22 -0.09 -0.02 -0.04 -0.04 7.74 7.55 2pqeA1 ILE 139 H -0.59 0.50 0.22 -0.55 8.25 7.83 2pqeA1 ILE 139 HA -0.14 0.04 0.22 -0.75 4.18 3.54 2pqeA1 ILE 139 HB -0.95 -0.01 -0.16 -0.04 1.89 0.72 2pqeA1 ILE 139 HG12 -0.61 -0.10 0.00 -0.04 1.49 0.74 2pqeA1 ILE 139 HG13 -1.87 0.05 -0.17 -0.04 1.21 -0.82 2pqeA1 ILE 139 HG23 -0.34 -0.04 -0.37 -0.04 0.93 0.13 2pqeA1 ILE 139 HD13 -0.65 -0.05 -0.34 -0.04 0.88 -0.21 2pqeA1 TRP 140 H -0.24 0.03 -0.35 -0.55 7.97 6.86 2pqeA1 TRP 140 HA 0.01 0.15 0.67 -0.75 4.62 4.69 2pqeA1 TRP 140 HB2 -0.02 0.15 -0.06 -0.04 3.23 3.26 2pqeA1 TRP 140 HB3 -0.00 0.07 0.21 -0.04 3.23 3.47 2pqeA1 TRP 140 HD1 -0.03 -0.06 -0.33 -0.04 7.22 6.77 2pqeA1 TRP 140 HE1 -0.02 -0.02 0.04 -0.04 10.20 10.16 2pqeA1 TRP 140 HE3 0.01 0.06 -0.05 -0.04 7.59 7.58 2pqeA1 TRP 140 HZ2 -0.03 -0.18 0.04 -0.04 7.44 7.22 2pqeA1 TRP 140 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.08 2pqeA1 TRP 140 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.08 2pqeA1 SER 141 H 0.09 0.56 -0.82 -0.55 8.46 7.74 2pqeA1 SER 141 HA 0.11 0.22 0.68 -0.75 4.49 4.75 2pqeA1 SER 141 HB2 0.04 -0.17 -0.69 -0.04 3.95 3.09 2pqeA1 SER 141 HB3 0.14 -0.04 -0.01 -0.04 3.93 3.98 2pqeA1 GLU 142 H 0.16 0.04 -0.42 -0.55 8.60 7.84 2pqeA1 GLU 142 HA 0.08 0.12 0.47 -0.75 4.29 4.21 2pqeA1 GLU 142 HB2 0.06 -0.04 0.21 -0.04 2.09 2.28 2pqeA1 GLU 142 HB3 0.08 0.13 -0.14 -0.04 1.99 2.02 2pqeA1 GLU 142 HG2 0.09 -0.06 -0.10 -0.04 2.34 2.23 2pqeA1 GLU 142 HG3 0.12 0.06 -0.11 -0.04 2.34 2.36 2pqeA1 ASP 143 H 0.16 0.17 -0.17 -0.55 8.40 8.02 2pqeA1 ASP 143 HA 0.13 0.25 0.86 -0.75 4.63 5.11 2pqeA1 ASP 143 HB2 0.35 0.05 0.01 -0.04 2.71 3.07 2pqeA1 ASP 143 HB3 0.29 0.02 0.14 -0.04 2.70 3.12 2pqeA1 ASN 144 H 0.07 0.19 -0.36 -0.55 8.53 7.89 2pqeA1 ASN 144 HA 0.04 0.01 0.38 -0.75 4.76 4.44 2pqeA1 ASN 144 HB2 0.04 0.03 0.04 -0.04 2.88 2.96 2pqeA1 ASN 144 HB3 0.04 0.05 0.09 -0.04 2.79 2.92 2pqeA1 ASN 144 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 2pqeA1 ASN 144 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2pqeA1 ALA 145 H 0.02 0.16 0.28 -0.55 8.40 8.32 2pqeA1 ALA 145 HA 0.02 0.08 0.32 -0.75 4.34 4.01 2pqeA1 ALA 145 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2pqeA1 ASP 146 H 0.02 -0.05 -0.34 -0.55 8.40 7.47 2pqeA1 ASP 146 HA 0.01 -0.04 0.23 -0.75 4.63 4.08 2pqeA1 ASP 146 HB2 0.02 0.06 -0.33 -0.04 2.71 2.42 2pqeA1 ASP 146 HB3 0.02 0.16 0.24 -0.04 2.70 3.07 2pqeA1 SER 147 H 0.01 0.01 -0.06 -0.55 8.46 7.87 2pqeA1 SER 147 HA 0.00 0.05 0.32 -0.75 4.49 4.11 2pqeA1 SER 147 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2pqeA1 SER 147 HB3 0.00 -0.01 0.18 -0.04 3.93 4.06 2pqeA1 GLY 148 H 0.01 0.38 0.31 -0.55 8.43 8.58 2pqeA1 GLY 148 HA2 0.00 -0.15 0.36 -0.51 4.01 3.72 2pqeA1 GLY 148 HA3 0.01 0.14 0.77 -0.51 4.01 4.41 2pqeA1 GLN 149 H 0.01 0.02 0.06 -0.55 8.47 8.01 2pqeA1 GLN 149 HA 0.01 0.02 0.22 -0.75 4.36 3.85 2pqeA1 GLN 149 HB2 0.01 0.26 0.10 -0.04 2.15 2.48 2pqeA1 GLN 149 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2pqeA1 GLN 149 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 2pqeA1 GLN 149 HG3 0.01 -0.13 -0.28 -0.04 2.39 1.94 2pqeA1 GLN 149 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2pqeA1 GLN 149 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60