============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 6 0.900 -6.451 12.768 -2.372 -99.200 -91.000 TRP 11 1.040 -2.644 7.213 2.431 -99.200 -91.000 TRP6 11 1.020 -4.869 7.084 1.549 -99.200 -91.000 TYR 12 0.840 -4.988 8.461 -5.600 -99.200 -91.000 HIS 13 0.900 1.793 7.667 -4.013 -99.200 -91.000 HIS 23 0.900 14.022 5.698 -11.018 -99.200 -91.000 PHE 34 1.000 0.826 3.160 4.559 -99.200 -91.000 TYR 45 0.840 -8.800 0.793 -6.448 -99.200 -91.000 PHE 49 1.000 5.405 -3.729 1.351 -99.200 -91.000 HIS 57 0.900 6.113 -1.672 -5.946 -99.200 -91.000 PHE 74 1.000 -9.663 -1.860 0.009 -99.200 -91.000 TYR 83 0.840 -8.573 -4.330 8.094 -99.200 -91.000 TYR 84 0.840 -4.351 -4.227 4.913 -99.200 -91.000 HIS 87 0.900 -5.111 -6.810 8.484 -99.200 -91.000 TYR 90 0.840 3.436 -11.598 0.773 -99.200 -91.000 TYR 97 0.840 6.873 -0.016 6.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pleA10 GLY 1 HA2 0.00 -0.03 0.11 -0.51 4.01 3.59 2pleA10 GLY 1 HA3 0.00 -0.11 0.19 -0.51 4.01 3.58 2pleA10 SER 2 H 0.00 0.04 0.05 -0.55 8.46 8.01 2pleA10 SER 2 HA -0.02 -0.03 0.31 -0.75 4.49 3.99 2pleA10 SER 2 HB2 -0.07 -0.02 0.18 -0.04 3.95 4.00 2pleA10 SER 2 HB3 -0.01 -0.06 -0.00 -0.04 3.93 3.81 2pleA10 PRO 3 HA -0.02 0.11 0.45 -0.51 4.44 4.48 2pleA10 PRO 3 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 2pleA10 PRO 3 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 2pleA10 PRO 3 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 2pleA10 PRO 3 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 2pleA10 PRO 3 HD2 -0.01 0.07 0.14 -0.04 3.68 3.83 2pleA10 PRO 3 HD3 -0.00 -0.02 0.01 -0.04 3.65 3.59 2pleA10 GLY 4 H -0.03 0.25 0.16 -0.55 8.43 8.27 2pleA10 GLY 4 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.79 2pleA10 GLY 4 HA3 -0.05 0.08 0.37 -0.51 4.01 3.90 2pleA10 ILE 5 H 0.01 0.09 0.16 -0.55 8.25 7.95 2pleA10 ILE 5 HA 0.07 0.18 0.85 -0.75 4.18 4.53 2pleA10 ILE 5 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 2pleA10 ILE 5 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 2pleA10 ILE 5 HG13 -0.02 0.13 0.06 -0.04 1.21 1.34 2pleA10 ILE 5 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.90 2pleA10 ILE 5 HD13 -0.00 -0.00 0.06 -0.04 0.88 0.89 2pleA10 HIS 6 H 0.14 0.22 0.18 -0.55 8.41 8.39 2pleA10 HIS 6 HA -0.15 0.10 0.61 -0.75 4.63 4.43 2pleA10 HIS 6 HB2 0.10 -0.10 0.14 -0.04 3.26 3.36 2pleA10 HIS 6 HB3 -0.01 0.02 -0.31 -0.04 3.20 2.85 2pleA10 HIS 6 HD2 -0.06 -0.06 0.01 -0.04 6.97 6.81 2pleA10 HIS 6 HE1 0.13 -0.11 -0.01 -0.04 7.75 7.72 2pleA10 GLU 7 H -0.12 0.12 0.12 -0.55 8.60 8.18 2pleA10 GLU 7 HA -0.29 0.18 0.92 -0.75 4.29 4.34 2pleA10 GLU 7 HB2 -0.14 -0.14 0.19 -0.04 2.09 1.96 2pleA10 GLU 7 HB3 -0.24 -0.00 -0.01 -0.04 1.99 1.70 2pleA10 GLU 7 HG2 -0.45 -0.09 0.01 -0.04 2.34 1.77 2pleA10 GLU 7 HG3 0.01 0.23 -0.15 -0.04 2.34 2.38 2pleA10 SER 8 H -0.09 0.06 0.12 -0.55 8.46 8.01 2pleA10 SER 8 HA -0.01 0.08 0.42 -0.75 4.49 4.22 2pleA10 SER 8 HB2 -0.02 -0.00 0.18 -0.04 3.95 4.07 2pleA10 SER 8 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 2pleA10 LYS 9 H 0.10 0.04 0.13 -0.55 8.42 8.13 2pleA10 LYS 9 HA 0.23 0.15 0.50 -0.75 4.32 4.45 2pleA10 LYS 9 HB2 0.12 -0.00 0.17 -0.04 1.87 2.12 2pleA10 LYS 9 HB3 0.14 0.03 0.11 -0.04 1.79 2.02 2pleA10 LYS 9 HG2 0.25 -0.10 0.14 -0.04 1.46 1.71 2pleA10 LYS 9 HG3 0.21 0.12 0.14 -0.04 1.46 1.88 2pleA10 LYS 9 HD2 0.08 0.00 0.06 -0.04 1.69 1.80 2pleA10 LYS 9 HD3 0.09 0.01 0.06 -0.04 1.68 1.80 2pleA10 LYS 9 HE2 0.07 -0.01 0.05 -0.04 2.99 3.06 2pleA10 LYS 9 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2pleA10 GLU 10 H 0.33 0.12 0.12 -0.55 8.60 8.62 2pleA10 GLU 10 HA 0.24 0.03 0.29 -0.75 4.29 4.09 2pleA10 GLU 10 HB2 0.13 -0.10 -0.52 -0.04 2.09 1.56 2pleA10 GLU 10 HB3 0.17 0.09 0.26 -0.04 1.99 2.48 2pleA10 GLU 10 HG2 0.13 0.02 0.05 -0.04 2.34 2.50 2pleA10 GLU 10 HG3 0.10 -0.03 -0.01 -0.04 2.34 2.35 2pleA10 TRP 11 H 0.11 -0.03 -0.18 -0.55 7.97 7.32 2pleA10 TRP 11 HA -0.18 0.04 0.45 -0.75 4.62 4.18 2pleA10 TRP 11 HB2 0.02 0.29 -0.24 -0.04 3.23 3.27 2pleA10 TRP 11 HB3 0.03 0.00 -0.14 -0.04 3.23 3.08 2pleA10 TRP 11 HD1 0.04 0.13 0.08 -0.04 7.22 7.42 2pleA10 TRP 11 HE1 0.31 0.01 -0.02 -0.04 10.20 10.46 2pleA10 TRP 11 HE3 0.12 0.04 -0.19 -0.04 7.59 7.52 2pleA10 TRP 11 HZ2 0.16 -0.01 -0.01 -0.04 7.44 7.54 2pleA10 TRP 11 HZ3 0.01 0.00 -0.08 -0.04 7.13 7.03 2pleA10 TRP 11 HH2 0.06 -0.07 -0.13 -0.04 7.19 7.01 2pleA10 TYR 12 H 0.17 0.22 0.05 -0.55 8.29 8.18 2pleA10 TYR 12 HA -0.52 0.22 0.88 -0.75 4.56 4.39 2pleA10 TYR 12 HB2 0.22 0.01 -0.07 -0.04 3.06 3.17 2pleA10 TYR 12 HB3 0.22 0.09 0.11 -0.04 2.98 3.36 2pleA10 TYR 12 HD2 -0.17 0.02 -0.11 -0.04 7.15 6.85 2pleA10 TYR 12 HE2 -0.16 0.01 -0.13 -0.04 6.85 6.53 2pleA10 HIS 13 H -0.78 0.36 0.11 -0.55 8.41 7.56 2pleA10 HIS 13 HA -0.31 0.13 0.95 -0.75 4.63 4.64 2pleA10 HIS 13 HB2 -0.25 -0.07 0.16 -0.04 3.26 3.06 2pleA10 HIS 13 HB3 -0.17 0.03 -0.01 -0.04 3.20 3.00 2pleA10 HIS 13 HD2 -0.19 -0.04 -0.25 -0.04 6.97 6.44 2pleA10 HIS 13 HE1 0.01 -0.27 0.01 -0.04 7.75 7.46 2pleA10 ALA 14 H -0.45 0.18 0.02 -0.55 8.40 7.61 2pleA10 ALA 14 HA -0.27 0.15 0.57 -0.75 4.34 4.03 2pleA10 ALA 14 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2pleA10 SER 15 H -0.09 -0.01 -0.06 -0.55 8.46 7.75 2pleA10 SER 15 HA -0.04 0.15 0.55 -0.75 4.49 4.39 2pleA10 SER 15 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 2pleA10 SER 15 HB3 -0.03 -0.02 0.17 -0.04 3.93 4.01 2pleA10 LEU 16 H -0.06 0.49 0.10 -0.55 8.37 8.35 2pleA10 LEU 16 HA -0.08 0.08 0.84 -0.75 4.35 4.44 2pleA10 LEU 16 HB2 -0.09 0.04 -0.19 -0.04 1.64 1.36 2pleA10 LEU 16 HB3 -0.08 0.16 0.03 -0.04 1.64 1.72 2pleA10 LEU 16 HG -0.10 -0.02 0.04 -0.04 1.64 1.53 2pleA10 LEU 16 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2pleA10 LEU 16 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 2pleA10 THR 17 H -0.06 0.02 0.12 -0.55 8.28 7.81 2pleA10 THR 17 HA -0.04 0.33 0.92 -0.75 4.39 4.84 2pleA10 THR 17 HB -0.04 -0.22 0.06 -0.04 4.32 4.08 2pleA10 THR 17 HG23 -0.03 0.07 0.05 -0.04 1.22 1.27 2pleA10 ARG 18 H -0.03 0.23 0.11 -0.55 8.46 8.22 2pleA10 ARG 18 HA -0.02 0.18 0.57 -0.75 4.34 4.31 2pleA10 ARG 18 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 2pleA10 ARG 18 HB3 -0.01 0.03 0.20 -0.04 1.80 1.98 2pleA10 ARG 18 HG2 -0.01 0.01 0.12 -0.04 1.67 1.76 2pleA10 ARG 18 HG3 -0.01 0.02 0.05 -0.04 1.67 1.68 2pleA10 ARG 18 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 2pleA10 ARG 18 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.22 2pleA10 ALA 19 H -0.03 0.08 -0.74 -0.55 8.40 7.16 2pleA10 ALA 19 HA 0.01 0.12 0.38 -0.75 4.34 4.10 2pleA10 ALA 19 HB3 -0.00 0.04 -0.19 -0.04 1.41 1.23 2pleA10 GLN 20 H -0.03 0.10 0.00 -0.55 8.47 7.99 2pleA10 GLN 20 HA 0.00 0.15 0.37 -0.75 4.36 4.13 2pleA10 GLN 20 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.12 2pleA10 GLN 20 HB3 -0.06 0.06 -0.03 -0.04 2.02 1.95 2pleA10 GLN 20 HG2 -0.08 0.03 0.04 -0.04 2.40 2.36 2pleA10 GLN 20 HG3 -0.12 0.02 0.02 -0.04 2.39 2.27 2pleA10 GLN 20 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.84 2pleA10 GLN 20 HE22 -0.06 0.04 -0.03 -0.04 7.69 7.60 2pleA10 ALA 21 H -0.05 -0.01 -0.53 -0.55 8.40 7.27 2pleA10 ALA 21 HA -0.14 0.12 0.36 -0.75 4.34 3.93 2pleA10 ALA 21 HB3 -0.25 0.05 -0.01 -0.04 1.41 1.15 2pleA10 GLU 22 H 0.05 0.24 -0.20 -0.55 8.60 8.16 2pleA10 GLU 22 HA 0.15 0.07 0.41 -0.75 4.29 4.16 2pleA10 GLU 22 HB2 0.04 0.10 -0.01 -0.04 2.09 2.19 2pleA10 GLU 22 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 2pleA10 GLU 22 HG2 0.10 0.04 -0.05 -0.04 2.34 2.38 2pleA10 GLU 22 HG3 0.23 -0.17 -0.03 -0.04 2.34 2.33 2pleA10 HIS 23 H 0.09 0.18 -0.54 -0.55 8.41 7.60 2pleA10 HIS 23 HA -0.03 0.10 0.43 -0.75 4.63 4.38 2pleA10 HIS 23 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.21 2pleA10 HIS 23 HB3 -0.04 0.09 0.03 -0.04 3.20 3.24 2pleA10 HIS 23 HD2 -0.03 0.02 -0.08 -0.04 6.97 6.83 2pleA10 HIS 23 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2pleA10 MET 24 H 0.03 0.31 -0.36 -0.55 8.47 7.90 2pleA10 MET 24 HA 0.00 0.13 0.59 -0.75 4.52 4.49 2pleA10 MET 24 HB2 -0.09 0.06 0.07 -0.04 2.15 2.15 2pleA10 MET 24 HB3 -0.10 -0.02 0.02 -0.04 2.03 1.89 2pleA10 MET 24 HG2 0.00 -0.06 -0.07 -0.04 2.63 2.46 2pleA10 MET 24 HG3 -0.08 0.04 0.03 -0.04 2.56 2.52 2pleA10 MET 24 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 2pleA10 LEU 25 H -0.01 0.26 -0.14 -0.55 8.37 7.93 2pleA10 LEU 25 HA -0.04 0.14 0.51 -0.75 4.35 4.20 2pleA10 LEU 25 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 2pleA10 LEU 25 HB3 -0.05 -0.00 -0.00 -0.04 1.64 1.54 2pleA10 LEU 25 HG 0.04 0.13 -0.04 -0.04 1.64 1.72 2pleA10 LEU 25 HD13 0.12 -0.01 -0.40 -0.04 0.93 0.59 2pleA10 LEU 25 HD23 -0.04 0.01 -0.25 -0.04 0.89 0.57 2pleA10 MET 26 H -0.07 0.21 -0.47 -0.55 8.47 7.60 2pleA10 MET 26 HA -0.09 0.10 0.42 -0.75 4.52 4.20 2pleA10 MET 26 HB2 -0.12 -0.06 0.01 -0.04 2.15 1.94 2pleA10 MET 26 HB3 -0.10 0.13 0.08 -0.04 2.03 2.09 2pleA10 MET 26 HG2 -0.23 -0.05 0.09 -0.04 2.63 2.40 2pleA10 MET 26 HG3 -0.26 0.05 -0.41 -0.04 2.56 1.89 2pleA10 MET 26 HE3 -0.27 -0.00 -0.10 -0.04 2.10 1.68 2pleA10 ARG 27 H -0.09 0.15 -0.62 -0.55 8.46 7.35 2pleA10 ARG 27 HA -0.08 0.02 0.35 -0.75 4.34 3.87 2pleA10 ARG 27 HB2 -0.04 0.16 0.04 -0.04 1.90 2.03 2pleA10 ARG 27 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 2pleA10 ARG 27 HG2 -0.07 -0.05 0.03 -0.04 1.67 1.54 2pleA10 ARG 27 HG3 -0.06 0.33 0.12 -0.04 1.67 2.02 2pleA10 ARG 27 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 2pleA10 ARG 27 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 2pleA10 VAL 28 H -0.06 0.16 -0.92 -0.55 8.24 6.88 2pleA10 VAL 28 HA -0.03 0.19 0.86 -0.75 4.13 4.40 2pleA10 VAL 28 HB -0.03 -0.05 -0.10 -0.04 2.12 1.90 2pleA10 VAL 28 HG13 -0.05 0.05 0.09 -0.04 0.97 1.01 2pleA10 VAL 28 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 2pleA10 PRO 29 HA -0.04 0.04 0.45 -0.51 4.44 4.38 2pleA10 PRO 29 HB2 -0.03 -0.00 -0.03 -0.04 2.28 2.18 2pleA10 PRO 29 HB3 -0.04 0.03 0.04 -0.04 2.02 2.02 2pleA10 PRO 29 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 2pleA10 PRO 29 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 2pleA10 PRO 29 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 2pleA10 PRO 29 HD3 -0.04 0.37 -0.24 -0.04 3.65 3.71 2pleA10 ARG 30 H -0.03 0.07 0.17 -0.55 8.46 8.12 2pleA10 ARG 30 HA -0.02 -0.07 0.43 -0.75 4.34 3.93 2pleA10 ARG 30 HB2 -0.01 0.01 0.17 -0.04 1.90 2.04 2pleA10 ARG 30 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.78 2pleA10 ARG 30 HG2 -0.02 -0.20 -0.79 -0.04 1.67 0.63 2pleA10 ARG 30 HG3 -0.01 0.23 0.10 -0.04 1.67 1.95 2pleA10 ARG 30 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2pleA10 ARG 30 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2pleA10 ASP 31 H -0.04 -0.06 0.05 -0.55 8.40 7.81 2pleA10 ASP 31 HA -0.02 0.30 0.72 -0.75 4.63 4.87 2pleA10 ASP 31 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 2pleA10 ASP 31 HB3 -0.03 0.17 -0.37 -0.04 2.70 2.43 2pleA10 GLY 32 H -0.11 0.18 -0.02 -0.55 8.43 7.94 2pleA10 GLY 32 HA2 -0.41 0.37 0.43 -0.51 4.01 3.88 2pleA10 GLY 32 HA3 -0.29 -0.07 0.41 -0.51 4.01 3.55 2pleA10 ALA 33 H -0.43 0.41 0.31 -0.55 8.40 8.14 2pleA10 ALA 33 HA 0.08 0.28 0.94 -0.75 4.34 4.88 2pleA10 ALA 33 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 2pleA10 PHE 34 H 0.84 0.51 0.31 -0.55 8.34 9.45 2pleA10 PHE 34 HA 0.35 0.07 0.97 -0.75 4.62 5.26 2pleA10 PHE 34 HB2 0.15 -0.03 -0.06 -0.04 3.15 3.16 2pleA10 PHE 34 HB3 0.34 -0.01 -0.03 -0.04 3.06 3.32 2pleA10 PHE 34 HD2 0.12 0.06 0.03 -0.04 7.28 7.45 2pleA10 PHE 34 HE2 0.20 -0.01 -0.03 -0.04 7.38 7.50 2pleA10 PHE 34 HZ 0.50 -0.01 -0.03 -0.04 7.32 7.75 2pleA10 LEU 35 H 0.01 0.21 -0.01 -0.55 8.37 8.03 2pleA10 LEU 35 HA -0.60 0.12 0.62 -0.75 4.35 3.75 2pleA10 LEU 35 HB2 0.00 0.14 0.01 -0.04 1.64 1.76 2pleA10 LEU 35 HB3 0.23 -0.09 -0.04 -0.04 1.64 1.70 2pleA10 LEU 35 HG 0.02 -0.05 -0.98 -0.04 1.64 0.58 2pleA10 LEU 35 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 2pleA10 LEU 35 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.80 2pleA10 VAL 36 H -0.60 0.35 0.23 -0.55 8.24 7.68 2pleA10 VAL 36 HA -0.25 0.13 1.11 -0.75 4.13 4.37 2pleA10 VAL 36 HB -0.99 0.27 0.25 -0.04 2.12 1.60 2pleA10 VAL 36 HG13 -0.32 0.01 0.18 -0.04 0.97 0.80 2pleA10 VAL 36 HG23 -0.56 -0.04 -0.11 -0.04 0.95 0.21 2pleA10 ARG 37 H -0.17 0.50 0.19 -0.55 8.46 8.44 2pleA10 ARG 37 HA -0.38 -0.15 0.53 -0.75 4.34 3.59 2pleA10 ARG 37 HB2 -0.10 0.22 0.24 -0.04 1.90 2.22 2pleA10 ARG 37 HB3 0.05 0.05 -0.22 -0.04 1.80 1.65 2pleA10 ARG 37 HG2 -0.09 -0.13 -0.35 -0.04 1.67 1.05 2pleA10 ARG 37 HG3 -0.11 0.06 -0.21 -0.04 1.67 1.37 2pleA10 ARG 37 HD2 -0.09 -0.08 -0.26 -0.04 3.22 2.75 2pleA10 ARG 37 HD3 -0.24 -0.06 -0.18 -0.04 3.22 2.70 2pleA10 LYS 38 H -0.13 0.47 0.27 -0.55 8.42 8.48 2pleA10 LYS 38 HA 0.00 -0.05 0.32 -0.75 4.32 3.83 2pleA10 LYS 38 HB2 0.10 0.14 0.24 -0.04 1.87 2.31 2pleA10 LYS 38 HB3 0.16 0.00 0.17 -0.04 1.79 2.08 2pleA10 LYS 38 HG2 -0.15 0.04 0.03 -0.04 1.46 1.34 2pleA10 LYS 38 HG3 0.01 0.14 -0.02 -0.04 1.46 1.55 2pleA10 LYS 38 HD2 -0.14 -0.11 -0.42 -0.04 1.69 0.97 2pleA10 LYS 38 HD3 0.05 -0.06 -0.20 -0.04 1.68 1.43 2pleA10 LYS 38 HE2 0.29 0.15 -0.02 -0.04 2.99 3.37 2pleA10 LYS 38 HE3 -0.10 -0.05 -0.08 -0.04 2.99 2.72 2pleA10 ARG 39 H -0.00 0.24 0.13 -0.55 8.46 8.27 2pleA10 ARG 39 HA -0.04 0.06 0.45 -0.75 4.34 4.05 2pleA10 ARG 39 HB2 -0.02 0.11 0.12 -0.04 1.90 2.07 2pleA10 ARG 39 HB3 -0.02 -0.15 0.18 -0.04 1.80 1.77 2pleA10 ARG 39 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 2pleA10 ARG 39 HG3 -0.03 0.04 0.04 -0.04 1.67 1.68 2pleA10 ARG 39 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.04 2pleA10 ARG 39 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2pleA10 ASN 40 H -0.02 0.07 0.13 -0.55 8.53 8.16 2pleA10 ASN 40 HA -0.02 0.23 0.70 -0.75 4.76 4.92 2pleA10 ASN 40 HB2 -0.02 -0.05 0.22 -0.04 2.88 2.99 2pleA10 ASN 40 HB3 -0.01 -0.02 0.28 -0.04 2.79 3.00 2pleA10 ASN 40 HD21 -0.02 -0.04 0.10 -0.04 7.03 7.02 2pleA10 ASN 40 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 2pleA10 GLU 41 H 0.00 0.44 -0.69 -0.55 8.60 7.81 2pleA10 GLU 41 HA 0.01 0.11 0.42 -0.75 4.29 4.08 2pleA10 GLU 41 HB2 -0.01 -0.12 -0.30 -0.04 2.09 1.62 2pleA10 GLU 41 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2pleA10 GLU 41 HG2 0.00 0.03 0.26 -0.04 2.34 2.59 2pleA10 GLU 41 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 2pleA10 PRO 42 HA 0.11 0.14 0.43 -0.51 4.44 4.62 2pleA10 PRO 42 HB2 0.05 -0.01 0.22 -0.04 2.28 2.50 2pleA10 PRO 42 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2pleA10 PRO 42 HG2 0.02 0.02 0.03 -0.04 2.03 2.05 2pleA10 PRO 42 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2pleA10 PRO 42 HD2 0.01 0.10 0.11 -0.04 3.68 3.87 2pleA10 PRO 42 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 2pleA10 ASN 43 H -0.00 0.29 -0.83 -0.55 8.53 7.45 2pleA10 ASN 43 HA -0.09 0.10 0.97 -0.75 4.76 4.98 2pleA10 ASN 43 HB2 -0.03 -0.05 -0.06 -0.04 2.88 2.70 2pleA10 ASN 43 HB3 -0.06 0.01 0.02 -0.04 2.79 2.72 2pleA10 ASN 43 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 2pleA10 ASN 43 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 2pleA10 SER 44 H -0.36 0.04 0.09 -0.55 8.46 7.69 2pleA10 SER 44 HA -0.61 -0.11 0.39 -0.75 4.49 3.40 2pleA10 SER 44 HB2 -0.17 0.31 0.33 -0.04 3.95 4.37 2pleA10 SER 44 HB3 -0.16 -0.15 -0.25 -0.04 3.93 3.33 2pleA10 TYR 45 H -0.29 0.30 0.23 -0.55 8.29 7.97 2pleA10 TYR 45 HA -0.07 0.19 1.00 -0.75 4.56 4.92 2pleA10 TYR 45 HB2 -0.12 -0.04 0.17 -0.04 3.06 3.02 2pleA10 TYR 45 HB3 -0.10 0.17 0.33 -0.04 2.98 3.34 2pleA10 TYR 45 HD2 -0.20 0.10 -0.08 -0.04 7.15 6.92 2pleA10 TYR 45 HE2 -0.16 -0.02 -0.14 -0.04 6.85 6.48 2pleA10 ALA 46 H 0.07 0.47 0.43 -0.55 8.40 8.82 2pleA10 ALA 46 HA 0.03 0.17 0.76 -0.75 4.34 4.55 2pleA10 ALA 46 HB3 -0.03 -0.04 -0.29 -0.04 1.41 1.01 2pleA10 ILE 47 H 0.04 -0.03 0.05 -0.55 8.25 7.76 2pleA10 ILE 47 HA -0.05 0.19 0.97 -0.75 4.18 4.54 2pleA10 ILE 47 HB 0.09 -0.05 0.18 -0.04 1.89 2.08 2pleA10 ILE 47 HG12 -0.02 0.03 0.10 -0.04 1.49 1.56 2pleA10 ILE 47 HG13 0.05 -0.06 -0.65 -0.04 1.21 0.51 2pleA10 ILE 47 HG23 0.08 0.01 -0.09 -0.04 0.93 0.89 2pleA10 ILE 47 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.80 2pleA10 SER 48 H -0.02 0.20 -0.04 -0.55 8.46 8.05 2pleA10 SER 48 HA 0.26 0.05 0.75 -0.75 4.49 4.80 2pleA10 SER 48 HB2 -0.00 0.01 -0.10 -0.04 3.95 3.82 2pleA10 SER 48 HB3 -0.23 -0.09 -0.06 -0.04 3.93 3.51 2pleA10 PHE 49 H -0.08 0.56 0.26 -0.55 8.34 8.52 2pleA10 PHE 49 HA 0.07 0.23 1.12 -0.75 4.62 5.29 2pleA10 PHE 49 HB2 0.32 0.13 -0.03 -0.04 3.15 3.53 2pleA10 PHE 49 HB3 0.20 -0.12 -0.08 -0.04 3.06 3.02 2pleA10 PHE 49 HD2 0.13 0.07 -0.16 -0.04 7.28 7.27 2pleA10 PHE 49 HE2 0.04 -0.06 -0.13 -0.04 7.38 7.19 2pleA10 PHE 49 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.21 2pleA10 ARG 50 H -0.01 0.32 0.24 -0.55 8.46 8.46 2pleA10 ARG 50 HA -0.22 -0.09 0.73 -0.75 4.34 4.01 2pleA10 ARG 50 HB2 -0.12 -0.13 0.21 -0.04 1.90 1.82 2pleA10 ARG 50 HB3 -0.10 0.21 0.20 -0.04 1.80 2.07 2pleA10 ARG 50 HG2 -0.06 0.11 0.16 -0.04 1.67 1.84 2pleA10 ARG 50 HG3 -0.06 -0.15 0.05 -0.04 1.67 1.46 2pleA10 ARG 50 HD2 -0.01 0.12 0.09 -0.04 3.22 3.37 2pleA10 ARG 50 HD3 -0.07 -0.07 0.12 -0.04 3.22 3.16 2pleA10 ALA 51 H -0.20 0.08 0.01 -0.55 8.40 7.74 2pleA10 ALA 51 HA 0.14 0.09 0.46 -0.75 4.34 4.28 2pleA10 ALA 51 HB3 0.07 -0.04 -0.04 -0.04 1.41 1.36 2pleA10 GLU 52 H 0.08 0.08 0.11 -0.55 8.60 8.31 2pleA10 GLU 52 HA -0.01 0.39 0.62 -0.75 4.29 4.53 2pleA10 GLU 52 HB2 0.04 -0.05 0.24 -0.04 2.09 2.28 2pleA10 GLU 52 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 2pleA10 GLU 52 HG2 0.05 0.21 0.12 -0.04 2.34 2.68 2pleA10 GLU 52 HG3 0.10 -0.08 0.13 -0.04 2.34 2.45 2pleA10 GLY 53 H -0.03 0.25 0.36 -0.55 8.43 8.47 2pleA10 GLY 53 HA2 -0.03 -0.11 0.43 -0.51 4.01 3.78 2pleA10 GLY 53 HA3 -0.02 0.09 0.58 -0.51 4.01 4.16 2pleA10 LYS 54 H -0.05 0.39 -0.40 -0.55 8.42 7.80 2pleA10 LYS 54 HA -0.07 0.16 0.58 -0.75 4.32 4.24 2pleA10 LYS 54 HB2 -0.02 -0.03 -0.37 -0.04 1.87 1.41 2pleA10 LYS 54 HB3 -0.07 -0.06 -0.04 -0.04 1.79 1.58 2pleA10 LYS 54 HG2 -0.03 0.35 0.05 -0.04 1.46 1.78 2pleA10 LYS 54 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.29 2pleA10 LYS 54 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.62 2pleA10 LYS 54 HD3 -0.08 -0.16 0.13 -0.04 1.68 1.53 2pleA10 LYS 54 HE2 -0.05 -0.01 0.08 -0.04 2.99 2.96 2pleA10 LYS 54 HE3 -0.03 0.06 0.07 -0.04 2.99 3.05 2pleA10 ILE 55 H -0.16 0.24 0.11 -0.55 8.25 7.90 2pleA10 ILE 55 HA -0.31 0.07 0.89 -0.75 4.18 4.08 2pleA10 ILE 55 HB -0.21 -0.02 0.02 -0.04 1.89 1.64 2pleA10 ILE 55 HG12 -0.12 0.05 -0.20 -0.04 1.49 1.18 2pleA10 ILE 55 HG13 -0.13 0.03 -0.94 -0.04 1.21 0.13 2pleA10 ILE 55 HG23 -0.30 -0.01 -0.22 -0.04 0.93 0.35 2pleA10 ILE 55 HD13 -0.09 0.00 -0.24 -0.04 0.88 0.51 2pleA10 LYS 56 H -0.82 0.53 0.19 -0.55 8.42 7.77 2pleA10 LYS 56 HA -0.45 0.11 0.93 -0.75 4.32 4.16 2pleA10 LYS 56 HB2 -0.76 -0.02 0.07 -0.04 1.87 1.11 2pleA10 LYS 56 HB3 -0.18 0.07 0.01 -0.04 1.79 1.65 2pleA10 LYS 56 HG2 -0.15 -0.03 -0.20 -0.04 1.46 1.05 2pleA10 LYS 56 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 2pleA10 LYS 56 HD2 -0.18 0.05 0.14 -0.04 1.69 1.66 2pleA10 LYS 56 HD3 -0.20 0.10 0.22 -0.04 1.68 1.76 2pleA10 LYS 56 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2pleA10 LYS 56 HE3 -0.10 0.00 0.04 -0.04 2.99 2.90 2pleA10 HIS 57 H -0.37 0.11 0.13 -0.55 8.41 7.74 2pleA10 HIS 57 HA -0.04 0.26 0.90 -0.75 4.63 5.00 2pleA10 HIS 57 HB2 -0.06 0.02 -0.03 -0.04 3.26 3.15 2pleA10 HIS 57 HB3 -0.04 -0.10 -0.07 -0.04 3.20 2.96 2pleA10 HIS 57 HD2 -0.06 0.03 -0.10 -0.04 6.97 6.79 2pleA10 HIS 57 HE1 -0.11 0.07 -0.27 -0.04 7.75 7.40 2pleA10 CYS 58 H 0.14 -0.03 0.02 -0.55 8.50 8.07 2pleA10 CYS 58 HA 0.05 0.12 0.73 -0.75 4.58 4.73 2pleA10 CYS 58 HB2 0.09 -0.06 0.09 -0.04 2.97 3.05 2pleA10 CYS 58 HB3 0.06 0.04 0.03 -0.04 2.97 3.06 2pleA10 ARG 59 H 0.03 0.16 0.08 -0.55 8.46 8.18 2pleA10 ARG 59 HA 0.02 0.10 0.79 -0.75 4.34 4.49 2pleA10 ARG 59 HB2 0.01 -0.08 0.15 -0.04 1.90 1.94 2pleA10 ARG 59 HB3 0.00 0.05 -0.00 -0.04 1.80 1.80 2pleA10 ARG 59 HG2 -0.01 0.05 0.17 -0.04 1.67 1.83 2pleA10 ARG 59 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.55 2pleA10 ARG 59 HD2 -0.04 0.19 0.12 -0.04 3.22 3.44 2pleA10 ARG 59 HD3 -0.04 -0.06 0.04 -0.04 3.22 3.12 2pleA10 VAL 60 H 0.03 0.22 -0.14 -0.55 8.24 7.80 2pleA10 VAL 60 HA 0.10 0.28 0.72 -0.75 4.13 4.47 2pleA10 VAL 60 HB 0.02 -0.21 0.02 -0.04 2.12 1.91 2pleA10 VAL 60 HG13 0.16 0.01 -0.02 -0.04 0.97 1.08 2pleA10 VAL 60 HG23 0.16 0.01 -0.13 -0.04 0.95 0.95 2pleA10 GLN 61 H 0.05 0.53 0.29 -0.55 8.47 8.80 2pleA10 GLN 61 HA -0.11 0.06 1.04 -0.75 4.36 4.60 2pleA10 GLN 61 HB2 0.01 0.04 0.04 -0.04 2.15 2.21 2pleA10 GLN 61 HB3 -0.00 0.08 0.01 -0.04 2.02 2.07 2pleA10 GLN 61 HG2 -0.05 -0.07 0.12 -0.04 2.40 2.36 2pleA10 GLN 61 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.25 2pleA10 GLN 61 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2pleA10 GLN 61 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2pleA10 GLN 62 H -0.13 0.09 0.19 -0.55 8.47 8.08 2pleA10 GLN 62 HA -0.01 -0.14 0.76 -0.75 4.36 4.22 2pleA10 GLN 62 HB2 -0.03 0.25 0.26 -0.04 2.15 2.59 2pleA10 GLN 62 HB3 -0.16 -0.05 0.12 -0.04 2.02 1.89 2pleA10 GLN 62 HG2 -0.10 -0.02 0.12 -0.04 2.40 2.36 2pleA10 GLN 62 HG3 -0.05 -0.06 -0.10 -0.04 2.39 2.15 2pleA10 GLN 62 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 2pleA10 GLN 62 HE22 -0.05 0.12 0.07 -0.04 7.69 7.79 2pleA10 GLU 63 H 0.01 0.47 0.17 -0.55 8.60 8.70 2pleA10 GLU 63 HA 0.00 0.14 0.65 -0.75 4.29 4.33 2pleA10 GLU 63 HB2 0.03 -0.06 -0.24 -0.04 2.09 1.78 2pleA10 GLU 63 HB3 0.02 0.04 0.15 -0.04 1.99 2.16 2pleA10 GLU 63 HG2 0.01 -0.03 0.06 -0.04 2.34 2.35 2pleA10 GLU 63 HG3 0.01 0.13 0.08 -0.04 2.34 2.53 2pleA10 GLY 64 H -0.00 0.03 0.06 -0.55 8.43 7.97 2pleA10 GLY 64 HA2 0.00 -0.05 0.43 -0.51 4.01 3.89 2pleA10 GLY 64 HA3 0.01 0.18 0.53 -0.51 4.01 4.21 2pleA10 GLN 65 H 0.01 0.13 0.11 -0.55 8.47 8.17 2pleA10 GLN 65 HA 0.02 0.01 0.39 -0.75 4.36 4.02 2pleA10 GLN 65 HB2 0.02 0.03 -0.37 -0.04 2.15 1.79 2pleA10 GLN 65 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 2pleA10 GLN 65 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 2pleA10 GLN 65 HG3 0.01 -0.04 0.08 -0.04 2.39 2.40 2pleA10 GLN 65 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 2pleA10 GLN 65 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2pleA10 THR 66 H 0.03 0.23 -0.92 -0.55 8.28 7.07 2pleA10 THR 66 HA 0.06 0.11 0.43 -0.75 4.39 4.23 2pleA10 THR 66 HB 0.08 0.03 -0.14 -0.04 4.32 4.25 2pleA10 THR 66 HG23 0.11 -0.01 0.08 -0.04 1.22 1.36 2pleA10 VAL 67 H 0.12 0.19 0.13 -0.55 8.24 8.13 2pleA10 VAL 67 HA 0.01 0.02 0.92 -0.75 4.13 4.33 2pleA10 VAL 67 HB 0.12 0.03 -0.03 -0.04 2.12 2.19 2pleA10 VAL 67 HG13 -0.22 0.02 -0.20 -0.04 0.97 0.52 2pleA10 VAL 67 HG23 -0.24 0.02 -0.20 -0.04 0.95 0.50 2pleA10 MET 68 H 0.07 0.28 -0.09 -0.55 8.47 8.18 2pleA10 MET 68 HA 0.26 0.01 0.91 -0.75 4.52 4.95 2pleA10 MET 68 HB2 0.08 -0.12 -0.21 -0.04 2.15 1.86 2pleA10 MET 68 HB3 0.10 0.19 0.05 -0.04 2.03 2.32 2pleA10 MET 68 HG2 0.12 -0.08 -0.17 -0.04 2.63 2.46 2pleA10 MET 68 HG3 0.08 -0.05 -0.14 -0.04 2.56 2.42 2pleA10 MET 68 HE3 0.08 -0.00 -0.20 -0.04 2.10 1.93 2pleA10 LEU 69 H 0.29 0.37 0.12 -0.55 8.37 8.60 2pleA10 LEU 69 HA 0.54 0.07 0.57 -0.75 4.35 4.77 2pleA10 LEU 69 HB2 0.05 -0.03 -0.00 -0.04 1.64 1.62 2pleA10 LEU 69 HB3 0.06 0.01 0.17 -0.04 1.64 1.84 2pleA10 LEU 69 HG 0.40 0.05 -0.06 -0.04 1.64 1.99 2pleA10 LEU 69 HD13 0.24 -0.05 -0.26 -0.04 0.93 0.82 2pleA10 LEU 69 HD23 0.45 0.01 -0.08 -0.04 0.89 1.23 2pleA10 GLY 70 H 0.14 -0.02 0.05 -0.55 8.43 8.06 2pleA10 GLY 70 HA2 0.12 0.14 0.43 -0.51 4.01 4.18 2pleA10 GLY 70 HA3 0.15 0.09 0.32 -0.51 4.01 4.06 2pleA10 ASN 71 H 0.11 0.16 0.13 -0.55 8.53 8.38 2pleA10 ASN 71 HA 0.05 0.25 0.87 -0.75 4.76 5.18 2pleA10 ASN 71 HB2 0.04 0.01 0.17 -0.04 2.88 3.06 2pleA10 ASN 71 HB3 0.06 0.04 0.00 -0.04 2.79 2.86 2pleA10 ASN 71 HD21 0.07 0.02 -0.00 -0.04 7.03 7.08 2pleA10 ASN 71 HD22 0.12 0.08 -0.02 -0.04 7.74 7.88 2pleA10 SER 72 H 0.05 -0.11 -0.01 -0.55 8.46 7.84 2pleA10 SER 72 HA -0.03 0.17 0.70 -0.75 4.49 4.58 2pleA10 SER 72 HB2 -0.19 0.10 -0.03 -0.04 3.95 3.78 2pleA10 SER 72 HB3 -0.10 0.11 0.05 -0.04 3.93 3.95 2pleA10 GLU 73 H -0.04 0.16 0.13 -0.55 8.60 8.30 2pleA10 GLU 73 HA 0.08 0.12 0.57 -0.75 4.29 4.30 2pleA10 GLU 73 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2pleA10 GLU 73 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2pleA10 GLU 73 HG2 0.08 -0.05 -0.21 -0.04 2.34 2.12 2pleA10 GLU 73 HG3 0.08 0.12 0.03 -0.04 2.34 2.53 2pleA10 PHE 74 H 0.25 0.49 0.12 -0.55 8.34 8.64 2pleA10 PHE 74 HA 0.01 0.14 0.56 -0.75 4.62 4.58 2pleA10 PHE 74 HB2 0.08 0.13 -0.06 -0.04 3.15 3.26 2pleA10 PHE 74 HB3 0.08 -0.06 0.06 -0.04 3.06 3.10 2pleA10 PHE 74 HD2 0.10 -0.10 -0.50 -0.04 7.28 6.75 2pleA10 PHE 74 HE2 0.18 0.05 -0.05 -0.04 7.38 7.52 2pleA10 PHE 74 HZ 0.23 0.08 -0.09 -0.04 7.32 7.50 2pleA10 ASP 75 H -0.07 0.42 -0.11 -0.55 8.40 8.09 2pleA10 ASP 75 HA 0.03 0.07 0.29 -0.75 4.63 4.27 2pleA10 ASP 75 HB2 -0.07 0.03 0.07 -0.04 2.71 2.71 2pleA10 ASP 75 HB3 -0.06 -0.02 -0.03 -0.04 2.70 2.55 2pleA10 SER 76 H 0.09 0.05 -0.71 -0.55 8.46 7.35 2pleA10 SER 76 HA 0.14 0.17 0.46 -0.75 4.49 4.51 2pleA10 SER 76 HB2 0.10 -0.27 0.03 -0.04 3.95 3.76 2pleA10 SER 76 HB3 0.06 0.25 0.13 -0.04 3.93 4.33 2pleA10 LEU 77 H 0.19 0.29 0.14 -0.55 8.37 8.44 2pleA10 LEU 77 HA 0.74 0.09 0.45 -0.75 4.35 4.88 2pleA10 LEU 77 HB2 0.05 0.03 0.14 -0.04 1.64 1.83 2pleA10 LEU 77 HB3 0.18 0.09 -0.04 -0.04 1.64 1.82 2pleA10 LEU 77 HG -0.37 -0.05 0.02 -0.04 1.64 1.20 2pleA10 LEU 77 HD13 -0.55 0.02 -0.03 -0.04 0.93 0.34 2pleA10 LEU 77 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 2pleA10 VAL 78 H 0.21 0.07 -0.20 -0.55 8.24 7.77 2pleA10 VAL 78 HA 0.41 0.22 0.62 -0.75 4.13 4.63 2pleA10 VAL 78 HB 0.10 -0.00 0.00 -0.04 2.12 2.18 2pleA10 VAL 78 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 2pleA10 VAL 78 HG23 0.15 0.03 0.00 -0.04 0.95 1.09 2pleA10 ASP 79 H 0.14 0.03 -0.27 -0.55 8.40 7.75 2pleA10 ASP 79 HA 0.08 0.16 0.58 -0.75 4.63 4.69 2pleA10 ASP 79 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 2pleA10 ASP 79 HB3 -0.04 0.02 -0.07 -0.04 2.70 2.58 2pleA10 LEU 80 H 0.13 0.26 -0.37 -0.55 8.37 7.84 2pleA10 LEU 80 HA -0.34 0.12 0.50 -0.75 4.35 3.87 2pleA10 LEU 80 HB2 -0.22 0.14 0.15 -0.04 1.64 1.66 2pleA10 LEU 80 HB3 -0.40 0.05 -0.10 -0.04 1.64 1.15 2pleA10 LEU 80 HG -2.71 -0.08 -0.08 -0.04 1.64 -1.28 2pleA10 LEU 80 HD13 -0.51 0.02 -0.04 -0.04 0.93 0.36 2pleA10 LEU 80 HD23 -0.44 0.08 0.04 -0.04 0.89 0.53 2pleA10 ILE 81 H 0.34 0.16 -0.33 -0.55 8.25 7.87 2pleA10 ILE 81 HA 0.56 0.12 0.51 -0.75 4.18 4.61 2pleA10 ILE 81 HB 0.53 0.07 0.14 -0.04 1.89 2.59 2pleA10 ILE 81 HG12 0.31 0.02 -0.00 -0.04 1.49 1.77 2pleA10 ILE 81 HG13 0.37 -0.01 -0.02 -0.04 1.21 1.51 2pleA10 ILE 81 HG23 0.60 0.01 -0.15 -0.04 0.93 1.36 2pleA10 ILE 81 HD13 0.43 -0.04 0.01 -0.04 0.88 1.24 2pleA10 SER 82 H 0.27 0.15 -0.40 -0.55 8.46 7.94 2pleA10 SER 82 HA 0.17 0.09 0.39 -0.75 4.49 4.39 2pleA10 SER 82 HB2 0.14 -0.08 0.24 -0.04 3.95 4.20 2pleA10 SER 82 HB3 0.11 0.01 0.00 -0.04 3.93 4.01 2pleA10 TYR 83 H 0.33 0.41 -0.11 -0.55 8.29 8.36 2pleA10 TYR 83 HA 0.01 0.07 0.40 -0.75 4.56 4.29 2pleA10 TYR 83 HB2 -0.09 -0.02 0.10 -0.04 3.06 3.01 2pleA10 TYR 83 HB3 -0.06 0.03 0.13 -0.04 2.98 3.03 2pleA10 TYR 83 HD2 -0.17 -0.07 -0.09 -0.04 7.15 6.78 2pleA10 TYR 83 HE2 -0.59 0.04 -0.01 -0.04 6.85 6.25 2pleA10 TYR 84 H 0.40 0.04 -1.16 -0.55 8.29 7.02 2pleA10 TYR 84 HA -0.19 0.08 0.43 -0.75 4.56 4.12 2pleA10 TYR 84 HB2 0.19 0.02 0.27 -0.04 3.06 3.51 2pleA10 TYR 84 HB3 -0.00 -0.05 -0.03 -0.04 2.98 2.86 2pleA10 TYR 84 HD2 -0.20 0.15 -0.07 -0.04 7.15 7.00 2pleA10 TYR 84 HE2 -0.15 -0.01 -0.19 -0.04 6.85 6.46 2pleA10 GLU 85 H 0.12 0.48 -0.26 -0.55 8.60 8.39 2pleA10 GLU 85 HA -0.13 -0.05 0.28 -0.75 4.29 3.64 2pleA10 GLU 85 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 2pleA10 GLU 85 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.93 2pleA10 GLU 85 HG2 -0.16 -0.06 0.05 -0.04 2.34 2.13 2pleA10 GLU 85 HG3 0.06 0.18 0.15 -0.04 2.34 2.68 2pleA10 LYS 86 H 0.00 0.18 -0.96 -0.55 8.42 7.08 2pleA10 LYS 86 HA -0.03 0.10 0.71 -0.75 4.32 4.34 2pleA10 LYS 86 HB2 -0.00 -0.07 0.00 -0.04 1.87 1.77 2pleA10 LYS 86 HB3 -0.04 0.08 0.11 -0.04 1.79 1.90 2pleA10 LYS 86 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.28 2pleA10 LYS 86 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 2pleA10 LYS 86 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2pleA10 LYS 86 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 2pleA10 LYS 86 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2pleA10 LYS 86 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2pleA10 HIS 87 H 0.09 0.29 0.11 -0.55 8.41 8.36 2pleA10 HIS 87 HA -0.10 0.17 0.86 -0.75 4.63 4.81 2pleA10 HIS 87 HB2 -0.13 0.01 0.08 -0.04 3.26 3.18 2pleA10 HIS 87 HB3 -0.21 -0.09 0.02 -0.04 3.20 2.88 2pleA10 HIS 87 HD2 -0.72 0.24 0.22 -0.04 6.97 6.67 2pleA10 HIS 87 HE1 -0.45 -0.12 -0.09 -0.04 7.75 7.05 2pleA10 PRO 88 HA -0.21 -0.06 0.38 -0.51 4.44 4.04 2pleA10 PRO 88 HB2 -0.08 0.16 -0.18 -0.04 2.28 2.13 2pleA10 PRO 88 HB3 -0.11 -0.00 -0.09 -0.04 2.02 1.77 2pleA10 PRO 88 HG2 -0.04 0.05 0.02 -0.04 2.03 2.01 2pleA10 PRO 88 HG3 -0.05 0.03 0.02 -0.04 2.03 1.98 2pleA10 PRO 88 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 2pleA10 PRO 88 HD3 -0.04 0.20 0.20 -0.04 3.65 3.97 2pleA10 LEU 89 H -0.20 0.03 0.15 -0.55 8.37 7.80 2pleA10 LEU 89 HA 0.19 0.12 0.62 -0.75 4.35 4.53 2pleA10 LEU 89 HB2 -0.10 -0.05 0.09 -0.04 1.64 1.54 2pleA10 LEU 89 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.58 2pleA10 LEU 89 HG -0.49 0.05 0.09 -0.04 1.64 1.25 2pleA10 LEU 89 HD13 -0.40 0.01 0.10 -0.04 0.93 0.60 2pleA10 LEU 89 HD23 -1.38 0.01 -0.04 -0.04 0.89 -0.57 2pleA10 TYR 90 H 0.02 0.05 0.08 -0.55 8.29 7.89 2pleA10 TYR 90 HA 0.02 0.17 0.54 -0.75 4.56 4.53 2pleA10 TYR 90 HB2 -0.00 0.03 0.08 -0.04 3.06 3.13 2pleA10 TYR 90 HB3 -0.00 -0.04 0.04 -0.04 2.98 2.94 2pleA10 TYR 90 HD2 0.07 0.04 0.00 -0.04 7.15 7.22 2pleA10 TYR 90 HE2 0.05 0.02 0.01 -0.04 6.85 6.89 2pleA10 ARG 91 H -0.87 0.11 0.04 -0.55 8.46 7.18 2pleA10 ARG 91 HA -0.12 0.26 0.71 -0.75 4.34 4.44 2pleA10 ARG 91 HB2 -0.17 0.01 0.24 -0.04 1.90 1.93 2pleA10 ARG 91 HB3 -0.21 0.04 0.06 -0.04 1.80 1.65 2pleA10 ARG 91 HG2 -0.82 -0.04 0.06 -0.04 1.67 0.83 2pleA10 ARG 91 HG3 -0.39 0.01 0.05 -0.04 1.67 1.30 2pleA10 ARG 91 HD2 -0.45 0.07 -0.08 -0.04 3.22 2.72 2pleA10 ARG 91 HD3 -2.14 -0.05 0.06 -0.04 3.22 1.05 2pleA10 LYS 92 H -0.01 0.20 -0.69 -0.55 8.42 7.37 2pleA10 LYS 92 HA 0.00 0.15 0.55 -0.75 4.32 4.28 2pleA10 LYS 92 HB2 0.11 -0.03 0.12 -0.04 1.87 2.03 2pleA10 LYS 92 HB3 0.07 0.13 -0.02 -0.04 1.79 1.92 2pleA10 LYS 92 HG2 0.28 -0.02 -0.22 -0.04 1.46 1.47 2pleA10 LYS 92 HG3 0.18 0.11 -0.02 -0.04 1.46 1.68 2pleA10 LYS 92 HD2 0.35 0.03 0.01 -0.04 1.69 2.04 2pleA10 LYS 92 HD3 0.24 0.04 0.01 -0.04 1.68 1.93 2pleA10 LYS 92 HE2 0.52 0.00 -0.02 -0.04 2.99 3.44 2pleA10 LYS 92 HE3 0.31 0.00 -0.03 -0.04 2.99 3.23 2pleA10 MET 93 H 0.10 0.06 0.08 -0.55 8.47 8.16 2pleA10 MET 93 HA -0.04 0.23 0.71 -0.75 4.52 4.66 2pleA10 MET 93 HB2 0.14 0.00 0.11 -0.04 2.15 2.36 2pleA10 MET 93 HB3 0.16 0.03 0.05 -0.04 2.03 2.23 2pleA10 MET 93 HG2 0.15 -0.07 0.01 -0.04 2.63 2.69 2pleA10 MET 93 HG3 0.52 0.09 -0.08 -0.04 2.56 3.05 2pleA10 MET 93 HE3 0.22 0.01 0.07 -0.04 2.10 2.36 2pleA10 LYS 94 H -0.32 0.12 0.05 -0.55 8.42 7.73 2pleA10 LYS 94 HA -0.41 0.10 0.56 -0.75 4.32 3.81 2pleA10 LYS 94 HB2 -0.30 0.09 0.19 -0.04 1.87 1.81 2pleA10 LYS 94 HB3 -0.22 0.03 -0.20 -0.04 1.79 1.36 2pleA10 LYS 94 HG2 -0.21 0.03 -0.18 -0.04 1.46 1.06 2pleA10 LYS 94 HG3 -0.34 -0.17 -0.20 -0.04 1.46 0.71 2pleA10 LYS 94 HD2 -0.20 0.09 -0.34 -0.04 1.69 1.20 2pleA10 LYS 94 HD3 -0.20 0.28 -0.47 -0.04 1.68 1.25 2pleA10 LYS 94 HE2 -0.10 0.30 -0.66 -0.04 2.99 2.49 2pleA10 LYS 94 HE3 -0.13 -0.08 -0.36 -0.04 2.99 2.38 2pleA10 LEU 95 H -0.34 0.35 -0.02 -0.55 8.37 7.81 2pleA10 LEU 95 HA -0.53 0.11 0.50 -0.75 4.35 3.67 2pleA10 LEU 95 HB2 -0.35 0.13 -0.08 -0.04 1.64 1.30 2pleA10 LEU 95 HB3 -0.97 0.02 0.07 -0.04 1.64 0.72 2pleA10 LEU 95 HG -0.13 -0.03 -0.16 -0.04 1.64 1.28 2pleA10 LEU 95 HD13 -0.41 0.04 -0.10 -0.04 0.93 0.41 2pleA10 LEU 95 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 2pleA10 ARG 96 H -0.70 0.05 -0.90 -0.55 8.46 6.35 2pleA10 ARG 96 HA -0.27 0.17 0.36 -0.75 4.34 3.84 2pleA10 ARG 96 HB2 -0.39 -0.13 -0.00 -0.04 1.90 1.33 2pleA10 ARG 96 HB3 -0.41 0.02 -0.11 -0.04 1.80 1.25 2pleA10 ARG 96 HG2 -0.12 0.03 0.07 -0.04 1.67 1.61 2pleA10 ARG 96 HG3 -0.15 0.07 0.01 -0.04 1.67 1.56 2pleA10 ARG 96 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.08 2pleA10 ARG 96 HD3 -0.08 -0.05 -0.04 -0.04 3.22 3.01 2pleA10 TYR 97 H -1.04 0.02 -0.54 -0.55 8.29 6.18 2pleA10 TYR 97 HA 0.02 0.24 0.90 -0.75 4.56 4.96 2pleA10 TYR 97 HB2 0.11 0.05 0.40 -0.04 3.06 3.59 2pleA10 TYR 97 HB3 0.05 -0.01 0.04 -0.04 2.98 3.03 2pleA10 TYR 97 HD2 0.13 -0.08 -0.06 -0.04 7.15 7.11 2pleA10 TYR 97 HE2 0.14 -0.03 -0.18 -0.04 6.85 6.75 2pleA10 PRO 98 HA 0.28 0.07 0.49 -0.51 4.44 4.77 2pleA10 PRO 98 HB2 0.11 -0.03 0.23 -0.04 2.28 2.56 2pleA10 PRO 98 HB3 -0.20 0.02 0.11 -0.04 2.02 1.91 2pleA10 PRO 98 HG2 0.02 -0.03 0.01 -0.04 2.03 1.98 2pleA10 PRO 98 HG3 -0.09 0.08 0.03 -0.04 2.03 2.01 2pleA10 PRO 98 HD2 0.04 0.08 0.04 -0.04 3.68 3.80 2pleA10 PRO 98 HD3 -0.12 0.26 -0.71 -0.04 3.65 3.04 2pleA10 ILE 99 H 0.30 0.38 -0.63 -0.55 8.25 7.75 2pleA10 ILE 99 HA 0.19 0.11 0.59 -0.75 4.18 4.32 2pleA10 ILE 99 HB 0.12 0.07 -0.29 -0.04 1.89 1.75 2pleA10 ILE 99 HG12 0.09 0.09 0.02 -0.04 1.49 1.65 2pleA10 ILE 99 HG13 0.10 -0.01 0.17 -0.04 1.21 1.43 2pleA10 ILE 99 HG23 0.12 -0.00 -0.26 -0.04 0.93 0.74 2pleA10 ILE 99 HD13 0.06 -0.00 -0.01 -0.04 0.88 0.89 2pleA10 ASN 100 H 0.11 0.15 0.13 -0.55 8.53 8.37 2pleA10 ASN 100 HA 0.09 0.17 0.88 -0.75 4.76 5.14 2pleA10 ASN 100 HB2 0.09 0.01 0.04 -0.04 2.88 2.98 2pleA10 ASN 100 HB3 0.06 -0.02 0.14 -0.04 2.79 2.94 2pleA10 ASN 100 HD21 0.05 -0.03 -0.02 -0.04 7.03 6.98 2pleA10 ASN 100 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2pleA10 GLU 101 H 0.04 0.26 0.04 -0.55 8.60 8.39 2pleA10 GLU 101 HA 0.03 -0.01 0.43 -0.75 4.29 3.99 2pleA10 GLU 101 HB2 0.05 0.14 -0.41 -0.04 2.09 1.83 2pleA10 GLU 101 HB3 0.05 0.05 -0.23 -0.04 1.99 1.81 2pleA10 GLU 101 HG2 0.03 0.26 0.03 -0.04 2.34 2.62 2pleA10 GLU 101 HG3 0.03 -0.22 0.14 -0.04 2.34 2.25 2pleA10 GLU 102 H 0.01 0.14 0.12 -0.55 8.60 8.33 2pleA10 GLU 102 HA -0.00 0.10 0.52 -0.75 4.29 4.15 2pleA10 GLU 102 HB2 0.00 -0.09 0.16 -0.04 2.09 2.12 2pleA10 GLU 102 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 2pleA10 GLU 102 HG2 -0.01 0.18 0.06 -0.04 2.34 2.53 2pleA10 GLU 102 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2pleA10 ASN 103 H 0.02 0.01 -0.17 -0.55 8.53 7.83 2pleA10 ASN 103 HA 0.02 0.17 0.86 -0.75 4.76 5.05 2pleA10 ASN 103 HB2 0.01 0.00 -0.01 -0.04 2.88 2.84 2pleA10 ASN 103 HB3 0.02 -0.04 0.14 -0.04 2.79 2.86 2pleA10 ASN 103 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 2pleA10 ASN 103 HD22 0.02 0.04 -0.16 -0.04 7.74 7.60 2pleA10 SER 104 H 0.03 0.09 -0.02 -0.55 8.46 8.02 2pleA10 SER 104 HA 0.05 0.18 0.77 -0.75 4.49 4.73 2pleA10 SER 104 HB2 0.10 0.02 -0.07 -0.04 3.95 3.96 2pleA10 SER 104 HB3 0.07 0.07 -0.21 -0.04 3.93 3.83 2pleA10 SER 105 H 0.06 0.09 0.00 -0.55 8.46 8.07 2pleA10 SER 105 HA 0.04 0.28 0.73 -0.75 4.49 4.79 2pleA10 SER 105 HB2 0.10 0.01 -0.01 -0.04 3.95 4.01 2pleA10 SER 105 HB3 0.06 -0.00 0.05 -0.04 3.93 4.00