============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 2.547 12.847 -5.992 -99.200 -91.000 PHE 16 1.000 13.188 10.355 -7.218 -99.200 -91.000 PHE 19 1.000 9.352 2.912 -6.194 -99.200 -91.000 PHE 65 1.000 12.343 13.812 -6.944 -99.200 -91.000 PHE 68 1.000 8.571 7.691 -8.325 -99.200 -91.000 PHE 89 1.000 -11.058 7.205 -13.327 -99.200 -91.000 PHE 92 1.000 -9.067 -0.743 -16.787 -99.200 -91.000 TYR 99 0.840 -15.637 9.219 -5.718 -99.200 -91.000 HIS 107 0.900 -20.450 -4.620 -14.973 -99.200 -91.000 TYR 138 0.840 -10.203 11.735 -10.960 -99.200 -91.000 PHE 141 1.000 -5.596 4.322 -10.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwdA12 ALA 1 HA -0.01 0.00 0.20 -0.75 4.34 3.78 1nwdA12 ALA 1 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 1nwdA12 ASP 2 H -0.01 0.10 0.10 -0.55 8.40 8.03 1nwdA12 ASP 2 HA -0.01 0.05 0.46 -0.75 4.63 4.36 1nwdA12 ASP 2 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.77 1nwdA12 ASP 2 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.75 1nwdA12 GLN 3 H -0.01 0.05 -0.06 -0.55 8.47 7.91 1nwdA12 GLN 3 HA -0.00 -0.01 0.38 -0.75 4.36 3.97 1nwdA12 GLN 3 HB2 -0.00 0.05 0.04 -0.04 2.15 2.20 1nwdA12 GLN 3 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 1nwdA12 GLN 3 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.36 1nwdA12 GLN 3 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 1nwdA12 GLN 3 HE21 -0.01 -0.05 -0.10 -0.04 6.97 6.77 1nwdA12 GLN 3 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 1nwdA12 LEU 4 H 0.00 0.19 0.24 -0.55 8.37 8.25 1nwdA12 LEU 4 HA 0.01 0.12 0.64 -0.75 4.35 4.36 1nwdA12 LEU 4 HB2 0.02 -0.08 0.11 -0.04 1.64 1.64 1nwdA12 LEU 4 HB3 0.00 0.23 -0.15 -0.04 1.64 1.68 1nwdA12 LEU 4 HG 0.00 -0.03 0.04 -0.04 1.64 1.60 1nwdA12 LEU 4 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.60 1nwdA12 LEU 4 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 1nwdA12 THR 5 H 0.02 0.18 0.18 -0.55 8.28 8.10 1nwdA12 THR 5 HA 0.01 0.19 0.76 -0.75 4.39 4.59 1nwdA12 THR 5 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 1nwdA12 THR 5 HG23 0.01 -0.04 0.05 -0.04 1.22 1.19 1nwdA12 GLU 6 H 0.01 0.25 0.20 -0.55 8.60 8.51 1nwdA12 GLU 6 HA 0.02 0.09 0.38 -0.75 4.29 4.02 1nwdA12 GLU 6 HB2 0.01 0.08 0.16 -0.04 2.09 2.29 1nwdA12 GLU 6 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1nwdA12 GLU 6 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1nwdA12 GLU 6 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 1nwdA12 GLU 7 H 0.01 0.08 -0.29 -0.55 8.60 7.86 1nwdA12 GLU 7 HA -0.00 0.09 0.38 -0.75 4.29 4.01 1nwdA12 GLU 7 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1nwdA12 GLU 7 HB3 -0.00 -0.00 0.00 -0.04 1.99 1.95 1nwdA12 GLU 7 HG2 -0.03 0.02 -0.16 -0.04 2.34 2.14 1nwdA12 GLU 7 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1nwdA12 GLN 8 H 0.01 0.33 -0.25 -0.55 8.47 8.01 1nwdA12 GLN 8 HA -0.11 0.08 0.45 -0.75 4.36 4.03 1nwdA12 GLN 8 HB2 0.09 0.07 0.14 -0.04 2.15 2.41 1nwdA12 GLN 8 HB3 0.19 0.03 0.04 -0.04 2.02 2.24 1nwdA12 GLN 8 HG2 0.02 0.01 0.05 -0.04 2.40 2.43 1nwdA12 GLN 8 HG3 0.02 -0.05 0.10 -0.04 2.39 2.42 1nwdA12 GLN 8 HE21 0.04 0.09 0.12 -0.04 6.97 7.18 1nwdA12 GLN 8 HE22 0.04 0.07 0.07 -0.04 7.69 7.83 1nwdA12 ILE 9 H 0.07 0.17 -0.08 -0.55 8.25 7.87 1nwdA12 ILE 9 HA 0.22 0.04 0.41 -0.75 4.18 4.09 1nwdA12 ILE 9 HB 0.04 0.12 0.18 -0.04 1.89 2.18 1nwdA12 ILE 9 HG12 0.06 0.01 0.03 -0.04 1.49 1.55 1nwdA12 ILE 9 HG13 0.06 -0.03 0.06 -0.04 1.21 1.26 1nwdA12 ILE 9 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 1nwdA12 ILE 9 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 1nwdA12 ALA 10 H 0.03 0.52 -0.11 -0.55 8.40 8.29 1nwdA12 ALA 10 HA 0.06 0.01 0.38 -0.75 4.34 4.04 1nwdA12 ALA 10 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1nwdA12 GLU 11 H -0.06 0.48 -0.16 -0.55 8.60 8.32 1nwdA12 GLU 11 HA -0.04 0.03 0.43 -0.75 4.29 3.95 1nwdA12 GLU 11 HB2 -0.16 0.05 0.17 -0.04 2.09 2.11 1nwdA12 GLU 11 HB3 -0.47 0.10 0.23 -0.04 1.99 1.81 1nwdA12 GLU 11 HG2 -0.11 -0.01 0.06 -0.04 2.34 2.24 1nwdA12 GLU 11 HG3 -0.22 -0.02 0.02 -0.04 2.34 2.08 1nwdA12 PHE 12 H -0.16 0.50 -0.02 -0.55 8.34 8.11 1nwdA12 PHE 12 HA 0.21 0.03 0.41 -0.75 4.62 4.52 1nwdA12 PHE 12 HB2 0.12 0.08 0.12 -0.04 3.15 3.43 1nwdA12 PHE 12 HB3 0.23 -0.05 0.03 -0.04 3.06 3.22 1nwdA12 PHE 12 HD2 0.08 -0.02 -0.06 -0.04 7.28 7.24 1nwdA12 PHE 12 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 1nwdA12 PHE 12 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.29 1nwdA12 LYS 13 H 0.24 0.53 -0.19 -0.55 8.42 8.45 1nwdA12 LYS 13 HA 0.52 -0.02 0.45 -0.75 4.32 4.52 1nwdA12 LYS 13 HB2 0.16 0.04 0.10 -0.04 1.87 2.12 1nwdA12 LYS 13 HB3 0.15 0.10 0.18 -0.04 1.79 2.18 1nwdA12 LYS 13 HG2 0.22 0.02 -0.18 -0.04 1.46 1.47 1nwdA12 LYS 13 HG3 0.33 -0.05 0.02 -0.04 1.46 1.72 1nwdA12 LYS 13 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 1nwdA12 LYS 13 HD3 0.09 0.01 -0.02 -0.04 1.68 1.72 1nwdA12 LYS 13 HE2 0.12 0.02 -0.04 -0.04 2.99 3.04 1nwdA12 LYS 13 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 1nwdA12 GLU 14 H 0.14 0.57 -0.05 -0.55 8.60 8.71 1nwdA12 GLU 14 HA 0.10 0.01 0.38 -0.75 4.29 4.03 1nwdA12 GLU 14 HB2 0.07 0.02 0.14 -0.04 2.09 2.28 1nwdA12 GLU 14 HB3 0.07 0.12 0.17 -0.04 1.99 2.31 1nwdA12 GLU 14 HG2 0.06 -0.01 -0.16 -0.04 2.34 2.19 1nwdA12 GLU 14 HG3 0.05 -0.02 0.02 -0.04 2.34 2.34 1nwdA12 ALA 15 H 0.18 0.55 -0.11 -0.55 8.40 8.47 1nwdA12 ALA 15 HA 0.21 -0.00 0.35 -0.75 4.34 4.14 1nwdA12 ALA 15 HB3 0.35 0.03 0.07 -0.04 1.41 1.82 1nwdA12 PHE 16 H 0.28 0.63 -0.12 -0.55 8.34 8.58 1nwdA12 PHE 16 HA -1.16 -0.04 0.40 -0.75 4.62 3.07 1nwdA12 PHE 16 HB2 -0.42 0.01 0.12 -0.04 3.15 2.83 1nwdA12 PHE 16 HB3 -0.34 0.19 0.20 -0.04 3.06 3.06 1nwdA12 PHE 16 HD2 -1.20 0.07 -0.06 -0.04 7.28 6.05 1nwdA12 PHE 16 HE2 -0.47 0.07 -0.18 -0.04 7.38 6.76 1nwdA12 PHE 16 HZ -0.32 -0.00 -0.08 -0.04 7.32 6.87 1nwdA12 SER 17 H 0.07 0.57 -0.13 -0.55 8.46 8.43 1nwdA12 SER 17 HA -0.21 -0.01 0.34 -0.75 4.49 3.86 1nwdA12 SER 17 HB2 0.05 0.11 0.10 -0.04 3.95 4.17 1nwdA12 SER 17 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1nwdA12 LEU 18 H 0.01 0.41 -0.42 -0.55 8.37 7.83 1nwdA12 LEU 18 HA -0.03 0.01 0.35 -0.75 4.35 3.92 1nwdA12 LEU 18 HB2 0.07 0.07 0.11 -0.04 1.64 1.85 1nwdA12 LEU 18 HB3 0.12 0.05 0.10 -0.04 1.64 1.87 1nwdA12 LEU 18 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 1nwdA12 LEU 18 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1nwdA12 LEU 18 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 1nwdA12 PHE 19 H 0.20 0.36 -0.08 -0.55 8.34 8.27 1nwdA12 PHE 19 HA -0.12 0.04 0.44 -0.75 4.62 4.22 1nwdA12 PHE 19 HB2 -0.47 0.13 0.18 -0.04 3.15 2.94 1nwdA12 PHE 19 HB3 -0.23 -0.14 -0.01 -0.04 3.06 2.63 1nwdA12 PHE 19 HD2 0.01 0.08 0.03 -0.04 7.28 7.36 1nwdA12 PHE 19 HE2 0.14 -0.00 -0.04 -0.04 7.38 7.44 1nwdA12 PHE 19 HZ 0.11 0.07 -0.01 -0.04 7.32 7.45 1nwdA12 ASP 20 H -0.39 0.65 -0.11 -0.55 8.40 8.01 1nwdA12 ASP 20 HA -0.22 -0.06 0.51 -0.75 4.63 4.11 1nwdA12 ASP 20 HB2 -0.84 -0.02 0.01 -0.04 2.71 1.82 1nwdA12 ASP 20 HB3 -0.78 0.17 0.09 -0.04 2.70 2.14 1nwdA12 LYS 21 H -0.11 0.38 0.03 -0.55 8.42 8.17 1nwdA12 LYS 21 HA -0.07 0.21 0.47 -0.75 4.32 4.18 1nwdA12 LYS 21 HB2 -0.06 -0.12 0.08 -0.04 1.87 1.73 1nwdA12 LYS 21 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 1nwdA12 LYS 21 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 1nwdA12 LYS 21 HG3 -0.08 0.25 0.02 -0.04 1.46 1.61 1nwdA12 LYS 21 HD2 -0.10 0.09 0.10 -0.04 1.69 1.74 1nwdA12 LYS 21 HD3 -0.08 0.03 0.16 -0.04 1.68 1.74 1nwdA12 LYS 21 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.88 1nwdA12 LYS 21 HE3 -0.05 -0.09 0.03 -0.04 2.99 2.84 1nwdA12 ASP 22 H -0.08 0.00 -0.13 -0.55 8.40 7.64 1nwdA12 ASP 22 HA -0.04 0.11 0.34 -0.75 4.63 4.30 1nwdA12 ASP 22 HB2 -0.06 -0.16 0.08 -0.04 2.71 2.52 1nwdA12 ASP 22 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 1nwdA12 GLY 23 H -0.08 0.04 -0.27 -0.55 8.43 7.57 1nwdA12 GLY 23 HA2 -0.02 0.12 0.24 -0.51 4.01 3.85 1nwdA12 GLY 23 HA3 -0.00 0.22 0.65 -0.51 4.01 4.36 1nwdA12 ASP 24 H -0.02 0.04 -0.26 -0.55 8.40 7.61 1nwdA12 ASP 24 HA 0.03 0.14 0.36 -0.75 4.63 4.41 1nwdA12 ASP 24 HB2 -0.01 -0.16 0.01 -0.04 2.71 2.51 1nwdA12 ASP 24 HB3 0.02 0.05 -0.07 -0.04 2.70 2.66 1nwdA12 GLY 25 H -0.04 -0.07 -0.20 -0.55 8.43 7.57 1nwdA12 GLY 25 HA2 -0.02 0.04 0.20 -0.51 4.01 3.72 1nwdA12 GLY 25 HA3 0.26 0.17 0.53 -0.51 4.01 4.45 1nwdA12 THR 26 H -0.05 0.02 -0.13 -0.55 8.28 7.57 1nwdA12 THR 26 HA 0.07 0.16 0.40 -0.75 4.39 4.26 1nwdA12 THR 26 HB 0.03 -0.03 -0.06 -0.04 4.32 4.22 1nwdA12 THR 26 HG23 0.05 0.03 -0.21 -0.04 1.22 1.05 1nwdA12 ILE 27 H -0.02 0.52 0.06 -0.55 8.25 8.26 1nwdA12 ILE 27 HA -0.08 -0.03 0.43 -0.75 4.18 3.75 1nwdA12 ILE 27 HB 0.01 0.12 0.22 -0.04 1.89 2.20 1nwdA12 ILE 27 HG12 -0.33 -0.01 -0.08 -0.04 1.49 1.02 1nwdA12 ILE 27 HG13 -0.49 -0.11 0.00 -0.04 1.21 0.57 1nwdA12 ILE 27 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 1nwdA12 ILE 27 HD13 -0.77 0.05 0.02 -0.04 0.88 0.13 1nwdA12 THR 28 H -0.01 0.09 0.30 -0.55 8.28 8.12 1nwdA12 THR 28 HA 0.02 0.26 0.69 -0.75 4.39 4.61 1nwdA12 THR 28 HB 0.01 0.12 -0.09 -0.04 4.32 4.32 1nwdA12 THR 28 HG23 -0.00 -0.03 0.05 -0.04 1.22 1.20 1nwdA12 THR 29 H 0.02 0.18 0.09 -0.55 8.28 8.03 1nwdA12 THR 29 HA 0.03 0.19 0.35 -0.75 4.39 4.21 1nwdA12 THR 29 HB 0.01 0.04 -0.06 -0.04 4.32 4.27 1nwdA12 THR 29 HG23 0.02 0.07 -0.07 -0.04 1.22 1.20 1nwdA12 LYS 30 H 0.01 0.08 -0.09 -0.55 8.42 7.86 1nwdA12 LYS 30 HA -0.00 0.11 0.38 -0.75 4.32 4.06 1nwdA12 LYS 30 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1nwdA12 LYS 30 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.78 1nwdA12 LYS 30 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.44 1nwdA12 LYS 30 HG3 -0.01 0.03 -0.09 -0.04 1.46 1.34 1nwdA12 LYS 30 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.70 1nwdA12 LYS 30 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1nwdA12 LYS 30 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1nwdA12 LYS 30 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1nwdA12 GLU 31 H -0.00 0.04 -0.20 -0.55 8.60 7.89 1nwdA12 GLU 31 HA -0.02 0.07 0.46 -0.75 4.29 4.03 1nwdA12 GLU 31 HB2 -0.01 0.03 0.15 -0.04 2.09 2.23 1nwdA12 GLU 31 HB3 -0.03 0.18 0.09 -0.04 1.99 2.19 1nwdA12 GLU 31 HG2 -0.04 0.04 0.09 -0.04 2.34 2.39 1nwdA12 GLU 31 HG3 -0.02 -0.08 0.10 -0.04 2.34 2.29 1nwdA12 LEU 32 H 0.02 0.33 -0.13 -0.55 8.37 8.04 1nwdA12 LEU 32 HA 0.01 0.06 0.43 -0.75 4.35 4.09 1nwdA12 LEU 32 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 1nwdA12 LEU 32 HB3 0.03 0.08 0.16 -0.04 1.64 1.86 1nwdA12 LEU 32 HG 0.06 0.02 0.01 -0.04 1.64 1.68 1nwdA12 LEU 32 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 1nwdA12 LEU 32 HD23 0.13 0.00 0.00 -0.04 0.89 0.99 1nwdA12 GLY 33 H 0.00 0.48 -0.13 -0.55 8.43 8.24 1nwdA12 GLY 33 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 1nwdA12 GLY 33 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 1nwdA12 THR 34 H -0.02 0.50 -0.02 -0.55 8.28 8.20 1nwdA12 THR 34 HA -0.02 -0.03 0.36 -0.75 4.39 3.95 1nwdA12 THR 34 HB -0.03 0.10 0.22 -0.04 4.32 4.57 1nwdA12 THR 34 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1nwdA12 VAL 35 H -0.05 0.52 -0.10 -0.55 8.24 8.06 1nwdA12 VAL 35 HA -0.07 0.02 0.45 -0.75 4.13 3.78 1nwdA12 VAL 35 HB -0.09 0.15 0.21 -0.04 2.12 2.34 1nwdA12 VAL 35 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.72 1nwdA12 VAL 35 HG23 -0.13 0.02 0.10 -0.04 0.95 0.90 1nwdA12 MET 36 H -0.04 0.37 -0.03 -0.55 8.47 8.22 1nwdA12 MET 36 HA -0.03 0.01 0.54 -0.75 4.52 4.28 1nwdA12 MET 36 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 1nwdA12 MET 36 HB3 -0.02 -0.05 0.04 -0.04 2.03 1.96 1nwdA12 MET 36 HG2 -0.03 -0.01 0.03 -0.04 2.63 2.57 1nwdA12 MET 36 HG3 -0.03 0.06 0.07 -0.04 2.56 2.62 1nwdA12 MET 36 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1nwdA12 ARG 37 H -0.02 0.54 0.00 -0.55 8.46 8.43 1nwdA12 ARG 37 HA -0.01 0.08 0.44 -0.75 4.34 4.09 1nwdA12 ARG 37 HB2 -0.01 0.07 0.08 -0.04 1.90 2.00 1nwdA12 ARG 37 HB3 -0.02 -0.01 0.14 -0.04 1.80 1.87 1nwdA12 ARG 37 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1nwdA12 ARG 37 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.52 1nwdA12 ARG 37 HD2 -0.01 -0.01 -0.13 -0.04 3.22 3.03 1nwdA12 ARG 37 HD3 -0.01 0.05 -0.22 -0.04 3.22 3.00 1nwdA12 SER 38 H -0.03 0.58 0.02 -0.55 8.46 8.49 1nwdA12 SER 38 HA -0.02 -0.04 0.38 -0.75 4.49 4.05 1nwdA12 SER 38 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 1nwdA12 SER 38 HB3 -0.03 0.15 0.16 -0.04 3.93 4.17 1nwdA12 LEU 39 H -0.03 0.27 -0.34 -0.55 8.37 7.73 1nwdA12 LEU 39 HA -0.02 -0.01 0.45 -0.75 4.35 4.01 1nwdA12 LEU 39 HB2 -0.03 0.04 0.15 -0.04 1.64 1.76 1nwdA12 LEU 39 HB3 -0.03 0.03 0.24 -0.04 1.64 1.84 1nwdA12 LEU 39 HG -0.02 0.01 -0.19 -0.04 1.64 1.40 1nwdA12 LEU 39 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1nwdA12 LEU 39 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 1nwdA12 GLY 40 H -0.02 0.47 0.15 -0.55 8.43 8.49 1nwdA12 GLY 40 HA2 -0.01 0.09 0.20 -0.51 4.01 3.78 1nwdA12 GLY 40 HA3 -0.01 0.05 0.74 -0.51 4.01 4.27 1nwdA12 GLN 41 H -0.01 0.58 0.25 -0.55 8.47 8.74 1nwdA12 GLN 41 HA -0.01 0.06 0.60 -0.75 4.36 4.26 1nwdA12 GLN 41 HB2 -0.01 -0.00 0.00 -0.04 2.15 2.10 1nwdA12 GLN 41 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.85 1nwdA12 GLN 41 HG2 -0.01 0.05 0.06 -0.04 2.40 2.46 1nwdA12 GLN 41 HG3 -0.01 0.02 -0.40 -0.04 2.39 1.96 1nwdA12 GLN 41 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 1nwdA12 GLN 41 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 1nwdA12 ASN 42 H -0.01 0.16 0.02 -0.55 8.53 8.15 1nwdA12 ASN 42 HA -0.01 0.20 0.73 -0.75 4.76 4.93 1nwdA12 ASN 42 HB2 -0.01 0.04 -0.06 -0.04 2.88 2.81 1nwdA12 ASN 42 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.86 1nwdA12 ASN 42 HD21 -0.00 -0.08 -0.25 -0.04 7.03 6.66 1nwdA12 ASN 42 HD22 -0.00 -0.05 -0.13 -0.04 7.74 7.52 1nwdA12 PRO 43 HA 0.00 0.04 0.51 -0.51 4.44 4.48 1nwdA12 PRO 43 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 1nwdA12 PRO 43 HB3 0.00 0.05 0.03 -0.04 2.02 2.05 1nwdA12 PRO 43 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 1nwdA12 PRO 43 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 1nwdA12 PRO 43 HD2 -0.01 0.16 0.23 -0.04 3.68 4.02 1nwdA12 PRO 43 HD3 -0.01 0.15 -0.24 -0.04 3.65 3.52 1nwdA12 THR 44 H 0.00 0.13 0.17 -0.55 8.28 8.03 1nwdA12 THR 44 HA 0.00 0.11 0.45 -0.75 4.39 4.20 1nwdA12 THR 44 HB 0.00 -0.01 0.16 -0.04 4.32 4.44 1nwdA12 THR 44 HG23 0.00 -0.05 -0.01 -0.04 1.22 1.12 1nwdA12 GLU 45 H 0.00 0.21 0.18 -0.55 8.60 8.45 1nwdA12 GLU 45 HA 0.01 0.11 0.29 -0.75 4.29 3.95 1nwdA12 GLU 45 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1nwdA12 GLU 45 HB3 0.00 0.09 0.13 -0.04 1.99 2.17 1nwdA12 GLU 45 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 1nwdA12 GLU 45 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1nwdA12 ALA 46 H 0.01 0.10 -0.10 -0.55 8.40 7.87 1nwdA12 ALA 46 HA 0.01 0.08 0.39 -0.75 4.34 4.06 1nwdA12 ALA 46 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1nwdA12 GLU 47 H 0.01 0.10 -0.34 -0.55 8.60 7.83 1nwdA12 GLU 47 HA 0.01 0.06 0.40 -0.75 4.29 4.01 1nwdA12 GLU 47 HB2 0.01 0.15 0.08 -0.04 2.09 2.29 1nwdA12 GLU 47 HB3 0.01 0.03 0.00 -0.04 1.99 2.00 1nwdA12 GLU 47 HG2 0.01 -0.12 0.04 -0.04 2.34 2.22 1nwdA12 GLU 47 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1nwdA12 LEU 48 H 0.01 0.40 -0.13 -0.55 8.37 8.10 1nwdA12 LEU 48 HA 0.02 0.03 0.26 -0.75 4.35 3.91 1nwdA12 LEU 48 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1nwdA12 LEU 48 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 1nwdA12 LEU 48 HG 0.01 0.15 -0.20 -0.04 1.64 1.56 1nwdA12 LEU 48 HD13 0.01 0.02 -0.05 -0.04 0.93 0.86 1nwdA12 LEU 48 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 1nwdA12 GLN 49 H 0.02 0.34 -0.34 -0.55 8.47 7.93 1nwdA12 GLN 49 HA 0.02 0.01 0.56 -0.75 4.36 4.20 1nwdA12 GLN 49 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1nwdA12 GLN 49 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 1nwdA12 GLN 49 HG2 0.02 0.03 -0.17 -0.04 2.40 2.23 1nwdA12 GLN 49 HG3 0.02 -0.07 0.03 -0.04 2.39 2.32 1nwdA12 GLN 49 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 1nwdA12 GLN 49 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 1nwdA12 ASP 50 H 0.02 0.34 0.06 -0.55 8.40 8.26 1nwdA12 ASP 50 HA 0.02 0.00 0.22 -0.75 4.63 4.11 1nwdA12 ASP 50 HB2 0.01 0.01 0.14 -0.04 2.71 2.84 1nwdA12 ASP 50 HB3 0.02 0.06 0.15 -0.04 2.70 2.88 1nwdA12 MET 51 H 0.02 0.49 -0.18 -0.55 8.47 8.25 1nwdA12 MET 51 HA 0.02 0.03 0.33 -0.75 4.52 4.16 1nwdA12 MET 51 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 1nwdA12 MET 51 HB3 0.03 -0.02 0.04 -0.04 2.03 2.04 1nwdA12 MET 51 HG2 0.03 0.14 -0.04 -0.04 2.63 2.72 1nwdA12 MET 51 HG3 0.04 0.00 -0.06 -0.04 2.56 2.51 1nwdA12 MET 51 HE3 0.02 -0.03 -0.23 -0.04 2.10 1.82 1nwdA12 ILE 52 H 0.03 0.37 -0.13 -0.55 8.25 7.98 1nwdA12 ILE 52 HA 0.04 0.08 0.54 -0.75 4.18 4.08 1nwdA12 ILE 52 HB 0.04 0.08 0.14 -0.04 1.89 2.11 1nwdA12 ILE 52 HG12 0.07 -0.02 -0.02 -0.04 1.49 1.48 1nwdA12 ILE 52 HG13 0.05 0.22 0.13 -0.04 1.21 1.56 1nwdA12 ILE 52 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.87 1nwdA12 ILE 52 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.77 1nwdA12 ASN 53 H 0.02 0.53 -0.04 -0.55 8.53 8.50 1nwdA12 ASN 53 HA 0.02 -0.09 0.44 -0.75 4.76 4.38 1nwdA12 ASN 53 HB2 0.02 0.05 -0.04 -0.04 2.88 2.87 1nwdA12 ASN 53 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 1nwdA12 ASN 53 HD21 0.02 0.49 0.13 -0.04 7.03 7.63 1nwdA12 ASN 53 HD22 0.02 -0.09 0.10 -0.04 7.74 7.73 1nwdA12 GLU 54 H 0.02 0.37 -0.44 -0.55 8.60 8.00 1nwdA12 GLU 54 HA 0.01 0.05 0.59 -0.75 4.29 4.19 1nwdA12 GLU 54 HB2 0.02 0.22 0.08 -0.04 2.09 2.37 1nwdA12 GLU 54 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.89 1nwdA12 GLU 54 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1nwdA12 GLU 54 HG3 0.02 -0.03 0.08 -0.04 2.34 2.36 1nwdA12 VAL 55 H 0.01 0.35 -0.30 -0.55 8.24 7.76 1nwdA12 VAL 55 HA 0.00 -0.02 0.64 -0.75 4.13 4.00 1nwdA12 VAL 55 HB -0.00 0.13 0.07 -0.04 2.12 2.27 1nwdA12 VAL 55 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.88 1nwdA12 VAL 55 HG23 0.00 0.01 -0.12 -0.04 0.95 0.79 1nwdA12 ASP 56 H 0.01 0.24 0.11 -0.55 8.40 8.22 1nwdA12 ASP 56 HA 0.01 -0.00 0.47 -0.75 4.63 4.35 1nwdA12 ASP 56 HB2 0.02 0.15 -0.03 -0.04 2.71 2.82 1nwdA12 ASP 56 HB3 0.02 0.03 0.16 -0.04 2.70 2.86 1nwdA12 ALA 57 H 0.01 0.18 0.21 -0.55 8.40 8.24 1nwdA12 ALA 57 HA 0.00 0.17 0.18 -0.75 4.34 3.93 1nwdA12 ALA 57 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 1nwdA12 ASP 58 H 0.01 -0.02 -0.13 -0.55 8.40 7.71 1nwdA12 ASP 58 HA 0.01 0.11 0.43 -0.75 4.63 4.42 1nwdA12 ASP 58 HB2 0.02 -0.11 -0.00 -0.04 2.71 2.58 1nwdA12 ASP 58 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 1nwdA12 GLY 59 H 0.01 -0.07 -0.37 -0.55 8.43 7.45 1nwdA12 GLY 59 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1nwdA12 GLY 59 HA3 0.01 0.19 0.47 -0.51 4.01 4.17 1nwdA12 ASN 60 H 0.02 0.06 -0.13 -0.55 8.53 7.93 1nwdA12 ASN 60 HA 0.01 0.24 0.68 -0.75 4.76 4.93 1nwdA12 ASN 60 HB2 0.01 -0.00 0.13 -0.04 2.88 2.98 1nwdA12 ASN 60 HB3 0.01 0.12 -0.17 -0.04 2.79 2.71 1nwdA12 ASN 60 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1nwdA12 ASN 60 HD22 0.02 0.07 -0.06 -0.04 7.74 7.72 1nwdA12 GLY 61 H 0.02 0.15 -0.21 -0.55 8.43 7.85 1nwdA12 GLY 61 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1nwdA12 GLY 61 HA3 0.02 0.07 0.54 -0.51 4.01 4.13 1nwdA12 THR 62 H 0.02 0.43 -0.05 -0.55 8.28 8.13 1nwdA12 THR 62 HA 0.03 0.10 0.23 -0.75 4.39 4.00 1nwdA12 THR 62 HB 0.04 -0.05 -0.17 -0.04 4.32 4.09 1nwdA12 THR 62 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1nwdA12 ILE 63 H 0.05 0.41 0.01 -0.55 8.25 8.17 1nwdA12 ILE 63 HA 0.07 -0.02 0.60 -0.75 4.18 4.08 1nwdA12 ILE 63 HB 0.10 0.10 0.13 -0.04 1.89 2.17 1nwdA12 ILE 63 HG12 0.05 -0.08 0.03 -0.04 1.49 1.45 1nwdA12 ILE 63 HG13 0.05 0.10 -0.32 -0.04 1.21 1.00 1nwdA12 ILE 63 HG23 0.18 -0.02 -0.27 -0.04 0.93 0.78 1nwdA12 ILE 63 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 1nwdA12 ASP 64 H 0.09 0.09 0.01 -0.55 8.40 8.04 1nwdA12 ASP 64 HA 0.17 0.31 0.60 -0.75 4.63 4.96 1nwdA12 ASP 64 HB2 0.08 0.02 0.11 -0.04 2.71 2.88 1nwdA12 ASP 64 HB3 0.08 -0.10 0.10 -0.04 2.70 2.74 1nwdA12 PHE 65 H 0.15 0.26 0.19 -0.55 8.34 8.39 1nwdA12 PHE 65 HA -0.73 0.10 0.41 -0.75 4.62 3.65 1nwdA12 PHE 65 HB2 -0.32 0.06 0.21 -0.04 3.15 3.07 1nwdA12 PHE 65 HB3 -0.28 0.03 0.10 -0.04 3.06 2.87 1nwdA12 PHE 65 HD2 -0.40 -0.03 0.04 -0.04 7.28 6.85 1nwdA12 PHE 65 HE2 -0.10 0.04 -0.04 -0.04 7.38 7.24 1nwdA12 PHE 65 HZ -0.02 0.03 0.06 -0.04 7.32 7.35 1nwdA12 PRO 66 HA -0.02 0.12 0.42 -0.51 4.44 4.45 1nwdA12 PRO 66 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1nwdA12 PRO 66 HB3 -0.03 0.09 0.07 -0.04 2.02 2.12 1nwdA12 PRO 66 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 1nwdA12 PRO 66 HG3 -0.04 0.09 0.08 -0.04 2.03 2.11 1nwdA12 PRO 66 HD2 0.06 0.00 0.06 -0.04 3.68 3.76 1nwdA12 PRO 66 HD3 0.06 0.14 0.21 -0.04 3.65 4.03 1nwdA12 GLU 67 H 0.07 0.09 -0.33 -0.55 8.60 7.87 1nwdA12 GLU 67 HA 0.02 0.11 0.43 -0.75 4.29 4.09 1nwdA12 GLU 67 HB2 0.04 -0.01 0.07 -0.04 2.09 2.16 1nwdA12 GLU 67 HB3 0.08 -0.03 0.03 -0.04 1.99 2.04 1nwdA12 GLU 67 HG2 0.04 0.02 0.09 -0.04 2.34 2.45 1nwdA12 GLU 67 HG3 0.04 0.10 0.01 -0.04 2.34 2.44 1nwdA12 PHE 68 H 0.21 0.36 -0.37 -0.55 8.34 7.99 1nwdA12 PHE 68 HA -0.02 0.06 0.59 -0.75 4.62 4.50 1nwdA12 PHE 68 HB2 0.16 0.07 0.03 -0.04 3.15 3.36 1nwdA12 PHE 68 HB3 0.06 0.10 0.15 -0.04 3.06 3.33 1nwdA12 PHE 68 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1nwdA12 PHE 68 HE2 -0.60 0.03 -0.05 -0.04 7.38 6.71 1nwdA12 PHE 68 HZ -0.32 0.06 -0.17 -0.04 7.32 6.85 1nwdA12 LEU 69 H 0.14 0.46 -0.02 -0.55 8.37 8.40 1nwdA12 LEU 69 HA -0.20 0.03 0.51 -0.75 4.35 3.94 1nwdA12 LEU 69 HB2 -0.06 0.12 0.20 -0.04 1.64 1.86 1nwdA12 LEU 69 HB3 -0.19 -0.03 0.05 -0.04 1.64 1.43 1nwdA12 LEU 69 HG 0.17 0.13 0.07 -0.04 1.64 1.97 1nwdA12 LEU 69 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 1nwdA12 LEU 69 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.76 1nwdA12 THR 70 H -0.05 0.41 -0.20 -0.55 8.28 7.89 1nwdA12 THR 70 HA -0.09 -0.03 0.49 -0.75 4.39 4.01 1nwdA12 THR 70 HB -0.03 0.08 0.16 -0.04 4.32 4.48 1nwdA12 THR 70 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 1nwdA12 MET 71 H -0.11 0.30 -0.30 -0.55 8.47 7.81 1nwdA12 MET 71 HA -0.09 -0.02 0.27 -0.75 4.52 3.92 1nwdA12 MET 71 HB2 -0.08 0.07 0.16 -0.04 2.15 2.26 1nwdA12 MET 71 HB3 -0.35 0.01 0.26 -0.04 2.03 1.92 1nwdA12 MET 71 HG2 -0.08 -0.04 -0.01 -0.04 2.63 2.47 1nwdA12 MET 71 HG3 -0.08 -0.05 -0.00 -0.04 2.56 2.39 1nwdA12 MET 71 HE3 -0.06 0.01 -0.14 -0.04 2.10 1.87 1nwdA12 MET 72 H -0.49 0.48 0.01 -0.55 8.47 7.92 1nwdA12 MET 72 HA -0.18 0.06 0.27 -0.75 4.52 3.91 1nwdA12 MET 72 HB2 -0.38 -0.01 0.12 -0.04 2.15 1.83 1nwdA12 MET 72 HB3 -0.08 0.00 -0.05 -0.04 2.03 1.86 1nwdA12 MET 72 HG2 -1.16 -0.02 0.02 -0.04 2.63 1.43 1nwdA12 MET 72 HG3 -0.47 -0.05 -0.03 -0.04 2.56 1.97 1nwdA12 MET 72 HE3 -0.00 0.00 -0.05 -0.04 2.10 2.01 1nwdA12 ALA 73 H -0.20 0.23 -0.10 -0.55 8.40 7.78 1nwdA12 ALA 73 HA 0.03 0.03 0.36 -0.75 4.34 4.00 1nwdA12 ALA 73 HB3 -0.20 -0.01 0.09 -0.04 1.41 1.25 1nwdA12 ARG 74 H -0.10 0.19 0.03 -0.55 8.46 8.03 1nwdA12 ARG 74 HA -0.05 -0.09 0.34 -0.75 4.34 3.79 1nwdA12 ARG 74 HB2 -0.06 0.16 0.20 -0.04 1.90 2.16 1nwdA12 ARG 74 HB3 -0.05 -0.16 -0.27 -0.04 1.80 1.27 1nwdA12 ARG 74 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.61 1nwdA12 ARG 74 HG3 -0.07 -0.13 -0.00 -0.04 1.67 1.43 1nwdA12 ARG 74 HD2 -0.11 -0.07 -0.05 -0.04 3.22 2.95 1nwdA12 ARG 74 HD3 -0.13 0.18 0.05 -0.04 3.22 3.29 1nwdA12 LYS 75 H -0.05 0.48 0.06 -0.55 8.42 8.35 1nwdA12 LYS 75 HA -0.03 0.05 0.41 -0.75 4.32 4.00 1nwdA12 LYS 75 HB2 0.04 0.12 -0.51 -0.04 1.87 1.49 1nwdA12 LYS 75 HB3 0.04 -0.02 0.12 -0.04 1.79 1.89 1nwdA12 LYS 75 HG2 -0.01 0.08 0.05 -0.04 1.46 1.54 1nwdA12 LYS 75 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.43 1nwdA12 LYS 75 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.55 1nwdA12 LYS 75 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.49 1nwdA12 LYS 75 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1nwdA12 LYS 75 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1nwdA12 MET 76 H -0.01 0.06 0.10 -0.55 8.47 8.07 1nwdA12 MET 76 HA 0.00 0.08 0.40 -0.75 4.52 4.24 1nwdA12 MET 76 HB2 0.01 0.02 -0.13 -0.04 2.15 2.00 1nwdA12 MET 76 HB3 -0.00 0.05 0.27 -0.04 2.03 2.31 1nwdA12 MET 76 HG2 0.01 0.02 0.14 -0.04 2.63 2.75 1nwdA12 MET 76 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1nwdA12 MET 76 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 1nwdA12 LYS 77 H 0.00 0.31 0.14 -0.55 8.42 8.31 1nwdA12 LYS 77 HA -0.00 0.16 0.08 -0.75 4.32 3.81 1nwdA12 LYS 77 HB2 0.00 0.05 -0.21 -0.04 1.87 1.68 1nwdA12 LYS 77 HB3 0.01 -0.06 -0.60 -0.04 1.79 1.09 1nwdA12 LYS 77 HG2 0.01 0.06 0.11 -0.04 1.46 1.60 1nwdA12 LYS 77 HG3 0.01 -0.09 0.07 -0.04 1.46 1.41 1nwdA12 LYS 77 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1nwdA12 LYS 77 HD3 0.01 0.13 -0.05 -0.04 1.68 1.73 1nwdA12 LYS 77 HE2 0.01 0.04 0.08 -0.04 2.99 3.08 1nwdA12 LYS 77 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1nwdA12 ASP 78 H -0.01 0.77 0.34 -0.55 8.40 8.96 1nwdA12 ASP 78 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1nwdA12 ASP 78 HB2 -0.01 0.03 -0.23 -0.04 2.71 2.47 1nwdA12 ASP 78 HB3 -0.01 -0.15 -0.04 -0.04 2.70 2.46 1nwdA12 THR 79 H -0.01 0.15 0.07 -0.55 8.28 7.94 1nwdA12 THR 79 HA -0.02 0.09 0.43 -0.75 4.39 4.13 1nwdA12 THR 79 HB -0.02 0.03 0.04 -0.04 4.32 4.33 1nwdA12 THR 79 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1nwdA12 ASP 80 H -0.02 0.12 -0.02 -0.55 8.40 7.94 1nwdA12 ASP 80 HA -0.03 0.14 0.54 -0.75 4.63 4.52 1nwdA12 ASP 80 HB2 -0.02 0.03 0.18 -0.04 2.71 2.86 1nwdA12 ASP 80 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.79 1nwdA12 SER 81 H -0.03 0.58 -0.30 -0.55 8.46 8.17 1nwdA12 SER 81 HA -0.02 0.01 0.36 -0.75 4.49 4.08 1nwdA12 SER 81 HB2 -0.02 0.26 -0.04 -0.04 3.95 4.10 1nwdA12 SER 81 HB3 -0.02 -0.11 -0.24 -0.04 3.93 3.52 1nwdA12 GLU 82 H -0.05 0.04 -0.34 -0.55 8.60 7.71 1nwdA12 GLU 82 HA -0.05 0.36 0.81 -0.75 4.29 4.66 1nwdA12 GLU 82 HB2 -0.09 0.02 0.01 -0.04 2.09 1.98 1nwdA12 GLU 82 HB3 -0.08 0.07 0.08 -0.04 1.99 2.03 1nwdA12 GLU 82 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.27 1nwdA12 GLU 82 HG3 -0.06 -0.09 0.04 -0.04 2.34 2.19 1nwdA12 GLU 83 H -0.05 0.16 -0.00 -0.55 8.60 8.16 1nwdA12 GLU 83 HA -0.05 0.06 0.52 -0.75 4.29 4.07 1nwdA12 GLU 83 HB2 -0.03 0.14 0.10 -0.04 2.09 2.26 1nwdA12 GLU 83 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 1nwdA12 GLU 83 HG2 -0.03 0.04 0.05 -0.04 2.34 2.36 1nwdA12 GLU 83 HG3 -0.05 0.01 0.06 -0.04 2.34 2.32 1nwdA12 GLU 84 H -0.03 0.09 -0.54 -0.55 8.60 7.58 1nwdA12 GLU 84 HA -0.01 0.03 0.47 -0.75 4.29 4.03 1nwdA12 GLU 84 HB2 -0.01 0.37 0.05 -0.04 2.09 2.45 1nwdA12 GLU 84 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1nwdA12 GLU 84 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1nwdA12 GLU 84 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1nwdA12 ILE 85 H -0.03 0.29 -0.29 -0.55 8.25 7.67 1nwdA12 ILE 85 HA -0.04 0.06 0.72 -0.75 4.18 4.17 1nwdA12 ILE 85 HB -0.03 0.15 0.32 -0.04 1.89 2.28 1nwdA12 ILE 85 HG12 -0.01 0.13 0.15 -0.04 1.49 1.72 1nwdA12 ILE 85 HG13 0.03 0.21 0.16 -0.04 1.21 1.56 1nwdA12 ILE 85 HG23 -0.03 -0.04 -0.04 -0.04 0.93 0.78 1nwdA12 ILE 85 HD13 -0.11 -0.06 0.05 -0.04 0.88 0.71 1nwdA12 ARG 86 H -0.03 0.35 -0.09 -0.55 8.46 8.14 1nwdA12 ARG 86 HA -0.01 0.00 0.53 -0.75 4.34 4.11 1nwdA12 ARG 86 HB2 -0.10 -0.00 0.13 -0.04 1.90 1.89 1nwdA12 ARG 86 HB3 -0.04 0.11 0.18 -0.04 1.80 2.01 1nwdA12 ARG 86 HG2 -0.02 0.03 -0.11 -0.04 1.67 1.52 1nwdA12 ARG 86 HG3 -0.09 -0.05 0.07 -0.04 1.67 1.56 1nwdA12 ARG 86 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 1nwdA12 ARG 86 HD3 -0.05 0.00 0.01 -0.04 3.22 3.14 1nwdA12 GLU 87 H 0.01 0.50 -0.19 -0.55 8.60 8.38 1nwdA12 GLU 87 HA 0.03 0.03 0.45 -0.75 4.29 4.04 1nwdA12 GLU 87 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1nwdA12 GLU 87 HB3 0.01 0.14 0.17 -0.04 1.99 2.28 1nwdA12 GLU 87 HG2 0.04 0.01 -0.15 -0.04 2.34 2.20 1nwdA12 GLU 87 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 1nwdA12 ALA 88 H 0.01 0.53 -0.16 -0.55 8.40 8.24 1nwdA12 ALA 88 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 1nwdA12 ALA 88 HB3 -0.17 0.04 0.14 -0.04 1.41 1.38 1nwdA12 PHE 89 H 0.14 0.40 -0.47 -0.55 8.34 7.86 1nwdA12 PHE 89 HA -0.09 -0.07 0.53 -0.75 4.62 4.23 1nwdA12 PHE 89 HB2 -0.06 0.16 0.27 -0.04 3.15 3.49 1nwdA12 PHE 89 HB3 -0.02 -0.03 0.07 -0.04 3.06 3.04 1nwdA12 PHE 89 HD2 -0.12 0.08 -0.01 -0.04 7.28 7.18 1nwdA12 PHE 89 HE2 -0.21 -0.08 -0.10 -0.04 7.38 6.95 1nwdA12 PHE 89 HZ -0.40 0.02 -0.16 -0.04 7.32 6.75 1nwdA12 ARG 90 H 0.15 0.44 -0.05 -0.55 8.46 8.45 1nwdA12 ARG 90 HA 0.13 0.06 0.33 -0.75 4.34 4.10 1nwdA12 ARG 90 HB2 0.07 -0.03 0.06 -0.04 1.90 1.96 1nwdA12 ARG 90 HB3 0.08 -0.03 0.09 -0.04 1.80 1.90 1nwdA12 ARG 90 HG2 0.06 -0.02 0.14 -0.04 1.67 1.81 1nwdA12 ARG 90 HG3 0.07 0.13 0.02 -0.04 1.67 1.85 1nwdA12 ARG 90 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 1nwdA12 ARG 90 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.15 1nwdA12 VAL 91 H 0.13 0.23 -0.38 -0.55 8.24 7.67 1nwdA12 VAL 91 HA 0.10 0.02 0.50 -0.75 4.13 4.00 1nwdA12 VAL 91 HB 0.25 0.06 0.16 -0.04 2.12 2.55 1nwdA12 VAL 91 HG13 0.15 -0.02 -0.09 -0.04 0.97 0.97 1nwdA12 VAL 91 HG23 0.09 0.02 -0.02 -0.04 0.95 0.99 1nwdA12 PHE 92 H 0.37 0.52 0.02 -0.55 8.34 8.70 1nwdA12 PHE 92 HA -0.00 -0.03 0.46 -0.75 4.62 4.30 1nwdA12 PHE 92 HB2 -0.12 0.06 0.26 -0.04 3.15 3.31 1nwdA12 PHE 92 HB3 -0.07 -0.09 0.05 -0.04 3.06 2.90 1nwdA12 PHE 92 HD2 -0.02 -0.02 0.04 -0.04 7.28 7.25 1nwdA12 PHE 92 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1nwdA12 PHE 92 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.28 1nwdA12 ASP 93 H 0.11 0.29 0.18 -0.55 8.40 8.43 1nwdA12 ASP 93 HA 0.06 -0.03 0.48 -0.75 4.63 4.38 1nwdA12 ASP 93 HB2 -0.06 -0.04 0.15 -0.04 2.71 2.72 1nwdA12 ASP 93 HB3 0.17 0.12 0.17 -0.04 2.70 3.11 1nwdA12 LYS 94 H 0.05 0.04 0.17 -0.55 8.42 8.12 1nwdA12 LYS 94 HA 0.07 0.31 0.43 -0.75 4.32 4.38 1nwdA12 LYS 94 HB2 0.04 -0.12 0.21 -0.04 1.87 1.96 1nwdA12 LYS 94 HB3 0.06 0.02 0.19 -0.04 1.79 2.01 1nwdA12 LYS 94 HG2 0.06 0.04 0.16 -0.04 1.46 1.67 1nwdA12 LYS 94 HG3 0.12 -0.08 0.09 -0.04 1.46 1.55 1nwdA12 LYS 94 HD2 0.07 0.22 -0.28 -0.04 1.69 1.65 1nwdA12 LYS 94 HD3 0.07 0.00 0.01 -0.04 1.68 1.73 1nwdA12 LYS 94 HE2 0.06 -0.03 0.02 -0.04 2.99 2.99 1nwdA12 LYS 94 HE3 0.05 0.06 0.00 -0.04 2.99 3.06 1nwdA12 ASP 95 H 0.09 0.37 -0.49 -0.55 8.40 7.82 1nwdA12 ASP 95 HA 0.05 0.10 0.39 -0.75 4.63 4.42 1nwdA12 ASP 95 HB2 0.04 0.02 -0.05 -0.04 2.71 2.68 1nwdA12 ASP 95 HB3 0.04 0.20 0.08 -0.04 2.70 2.98 1nwdA12 GLY 96 H 0.13 0.02 -0.04 -0.55 8.43 7.99 1nwdA12 GLY 96 HA2 0.24 -0.06 0.31 -0.51 4.01 3.99 1nwdA12 GLY 96 HA3 0.08 0.19 0.47 -0.51 4.01 4.24 1nwdA12 ASN 97 H 0.07 0.07 0.07 -0.55 8.53 8.20 1nwdA12 ASN 97 HA -0.03 0.25 0.70 -0.75 4.76 4.93 1nwdA12 ASN 97 HB2 0.06 0.05 0.11 -0.04 2.88 3.05 1nwdA12 ASN 97 HB3 0.04 0.06 -0.17 -0.04 2.79 2.69 1nwdA12 ASN 97 HD21 0.09 0.05 -0.03 -0.04 7.03 7.10 1nwdA12 ASN 97 HD22 0.11 -0.03 -0.07 -0.04 7.74 7.71 1nwdA12 GLY 98 H -0.43 0.13 -0.08 -0.55 8.43 7.51 1nwdA12 GLY 98 HA2 -1.62 0.05 0.29 -0.51 4.01 2.22 1nwdA12 GLY 98 HA3 -1.04 0.08 0.51 -0.51 4.01 3.05 1nwdA12 TYR 99 H 0.10 0.07 -0.13 -0.55 8.29 7.78 1nwdA12 TYR 99 HA 0.01 0.10 0.11 -0.75 4.56 4.03 1nwdA12 TYR 99 HB2 -0.01 0.02 -0.15 -0.04 3.06 2.87 1nwdA12 TYR 99 HB3 0.00 -0.08 -0.15 -0.04 2.98 2.72 1nwdA12 TYR 99 HD2 -0.02 -0.08 -0.18 -0.04 7.15 6.82 1nwdA12 TYR 99 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1nwdA12 ILE 100 H 0.14 0.04 0.08 -0.55 8.25 7.96 1nwdA12 ILE 100 HA 0.05 0.10 0.85 -0.75 4.18 4.42 1nwdA12 ILE 100 HB -0.03 0.03 0.16 -0.04 1.89 2.01 1nwdA12 ILE 100 HG12 -0.36 -0.01 -0.11 -0.04 1.49 0.98 1nwdA12 ILE 100 HG13 -0.32 0.01 -0.15 -0.04 1.21 0.71 1nwdA12 ILE 100 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.80 1nwdA12 ILE 100 HD13 -0.96 0.03 -0.01 -0.04 0.88 -0.10 1nwdA12 SER 101 H 0.03 0.15 0.05 -0.55 8.46 8.15 1nwdA12 SER 101 HA 0.01 0.31 0.62 -0.75 4.49 4.68 1nwdA12 SER 101 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 1nwdA12 SER 101 HB3 -0.03 -0.13 0.08 -0.04 3.93 3.81 1nwdA12 ALA 102 H -0.01 0.44 0.28 -0.55 8.40 8.56 1nwdA12 ALA 102 HA 0.00 0.13 0.44 -0.75 4.34 4.16 1nwdA12 ALA 102 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1nwdA12 ALA 103 H -0.04 0.14 -0.02 -0.55 8.40 7.92 1nwdA12 ALA 103 HA -0.08 0.10 0.43 -0.75 4.34 4.04 1nwdA12 ALA 103 HB3 -0.11 0.03 0.06 -0.04 1.41 1.35 1nwdA12 GLU 104 H -0.09 0.04 -0.47 -0.55 8.60 7.53 1nwdA12 GLU 104 HA -0.24 0.16 0.57 -0.75 4.29 4.02 1nwdA12 GLU 104 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1nwdA12 GLU 104 HB3 -0.02 -0.05 0.15 -0.04 1.99 2.04 1nwdA12 GLU 104 HG2 -0.10 0.12 0.02 -0.04 2.34 2.34 1nwdA12 GLU 104 HG3 -0.09 -0.10 -0.03 -0.04 2.34 2.08 1nwdA12 LEU 105 H -0.02 0.33 -0.17 -0.55 8.37 7.97 1nwdA12 LEU 105 HA 0.05 0.13 0.57 -0.75 4.35 4.34 1nwdA12 LEU 105 HB2 0.03 0.13 -0.02 -0.04 1.64 1.75 1nwdA12 LEU 105 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 1nwdA12 LEU 105 HG 0.14 -0.01 -0.02 -0.04 1.64 1.71 1nwdA12 LEU 105 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 1nwdA12 LEU 105 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 1nwdA12 ARG 106 H -0.01 0.45 -0.06 -0.55 8.46 8.29 1nwdA12 ARG 106 HA 0.02 0.06 0.50 -0.75 4.34 4.17 1nwdA12 ARG 106 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 1nwdA12 ARG 106 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 1nwdA12 ARG 106 HG2 0.01 0.08 0.17 -0.04 1.67 1.89 1nwdA12 ARG 106 HG3 0.18 0.03 -0.15 -0.04 1.67 1.69 1nwdA12 ARG 106 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 1nwdA12 ARG 106 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 1nwdA12 HIS 107 H 0.10 0.22 -0.37 -0.55 8.41 7.81 1nwdA12 HIS 107 HA -0.03 0.02 0.43 -0.75 4.63 4.29 1nwdA12 HIS 107 HB2 -0.02 0.14 0.16 -0.04 3.26 3.50 1nwdA12 HIS 107 HB3 -0.02 0.05 0.02 -0.04 3.20 3.20 1nwdA12 HIS 107 HD2 -0.01 -0.13 0.00 -0.04 6.97 6.78 1nwdA12 HIS 107 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 1nwdA12 VAL 108 H 0.01 0.31 -0.12 -0.55 8.24 7.89 1nwdA12 VAL 108 HA -0.10 0.08 0.49 -0.75 4.13 3.84 1nwdA12 VAL 108 HB -0.19 0.22 0.21 -0.04 2.12 2.32 1nwdA12 VAL 108 HG13 -0.34 -0.01 0.07 -0.04 0.97 0.65 1nwdA12 VAL 108 HG23 -0.65 -0.01 -0.03 -0.04 0.95 0.22 1nwdA12 MET 109 H -0.07 0.25 -0.44 -0.55 8.47 7.66 1nwdA12 MET 109 HA -0.08 0.05 0.49 -0.75 4.52 4.23 1nwdA12 MET 109 HB2 -0.02 0.10 0.10 -0.04 2.15 2.29 1nwdA12 MET 109 HB3 -0.02 -0.06 0.02 -0.04 2.03 1.92 1nwdA12 MET 109 HG2 -0.06 -0.00 -0.02 -0.04 2.63 2.51 1nwdA12 MET 109 HG3 -0.06 0.16 0.03 -0.04 2.56 2.66 1nwdA12 MET 109 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.01 1nwdA12 THR 110 H -0.02 0.41 -0.24 -0.55 8.28 7.88 1nwdA12 THR 110 HA -0.03 -0.15 0.61 -0.75 4.39 4.07 1nwdA12 THR 110 HB -0.07 0.18 0.18 -0.04 4.32 4.57 1nwdA12 THR 110 HG23 -0.05 -0.06 0.05 -0.04 1.22 1.12 1nwdA12 ASN 111 H -0.05 0.40 -0.09 -0.55 8.53 8.24 1nwdA12 ASN 111 HA -0.04 0.04 0.48 -0.75 4.76 4.49 1nwdA12 ASN 111 HB2 -0.06 0.12 0.19 -0.04 2.88 3.09 1nwdA12 ASN 111 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.72 1nwdA12 ASN 111 HD21 -0.05 0.13 0.06 -0.04 7.03 7.13 1nwdA12 ASN 111 HD22 -0.04 -0.07 -0.08 -0.04 7.74 7.52 1nwdA12 LEU 112 H -0.06 0.28 -0.08 -0.55 8.37 7.96 1nwdA12 LEU 112 HA -0.03 0.08 0.46 -0.75 4.35 4.11 1nwdA12 LEU 112 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.58 1nwdA12 LEU 112 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.61 1nwdA12 LEU 112 HG -0.06 -0.04 0.14 -0.04 1.64 1.64 1nwdA12 LEU 112 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.71 1nwdA12 LEU 112 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1nwdA12 GLY 113 H -0.03 0.26 -0.24 -0.55 8.43 7.87 1nwdA12 GLY 113 HA2 -0.02 0.03 0.37 -0.51 4.01 3.89 1nwdA12 GLY 113 HA3 -0.02 0.03 0.22 -0.51 4.01 3.72 1nwdA12 GLU 114 H -0.03 0.13 0.00 -0.55 8.60 8.17 1nwdA12 GLU 114 HA -0.02 0.02 0.43 -0.75 4.29 3.96 1nwdA12 GLU 114 HB2 -0.01 0.14 0.15 -0.04 2.09 2.33 1nwdA12 GLU 114 HB3 -0.02 -0.10 0.09 -0.04 1.99 1.92 1nwdA12 GLU 114 HG2 -0.03 0.04 0.02 -0.04 2.34 2.34 1nwdA12 GLU 114 HG3 -0.02 0.06 -0.46 -0.04 2.34 1.88 1nwdA12 LYS 115 H -0.02 0.02 0.08 -0.55 8.42 7.95 1nwdA12 LYS 115 HA -0.01 -0.07 0.35 -0.75 4.32 3.85 1nwdA12 LYS 115 HB2 -0.01 -0.04 -0.17 -0.04 1.87 1.60 1nwdA12 LYS 115 HB3 -0.01 0.21 0.25 -0.04 1.79 2.21 1nwdA12 LYS 115 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.36 1nwdA12 LYS 115 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 1nwdA12 LYS 115 HD2 -0.00 0.05 -0.08 -0.04 1.69 1.61 1nwdA12 LYS 115 HD3 -0.00 -0.04 -0.38 -0.04 1.68 1.22 1nwdA12 LYS 115 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1nwdA12 LYS 115 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1nwdA12 LEU 116 H -0.00 0.15 0.09 -0.55 8.37 8.06 1nwdA12 LEU 116 HA -0.00 0.17 0.63 -0.75 4.35 4.39 1nwdA12 LEU 116 HB2 -0.00 -0.05 -0.12 -0.04 1.64 1.43 1nwdA12 LEU 116 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.54 1nwdA12 LEU 116 HG -0.01 -0.03 -0.64 -0.04 1.64 0.92 1nwdA12 LEU 116 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1nwdA12 LEU 116 HD23 -0.00 0.07 -0.02 -0.04 0.89 0.89 1nwdA12 THR 117 H 0.00 0.22 0.10 -0.55 8.28 8.05 1nwdA12 THR 117 HA 0.01 0.09 0.55 -0.75 4.39 4.28 1nwdA12 THR 117 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 1nwdA12 THR 117 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 1nwdA12 ASP 118 H 0.01 0.28 0.21 -0.55 8.40 8.35 1nwdA12 ASP 118 HA 0.01 0.11 0.49 -0.75 4.63 4.48 1nwdA12 ASP 118 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1nwdA12 ASP 118 HB3 0.02 0.12 0.09 -0.04 2.70 2.89 1nwdA12 GLU 119 H 0.01 0.16 -0.61 -0.55 8.60 7.62 1nwdA12 GLU 119 HA 0.01 0.12 0.56 -0.75 4.29 4.21 1nwdA12 GLU 119 HB2 0.00 0.07 0.03 -0.04 2.09 2.16 1nwdA12 GLU 119 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 1nwdA12 GLU 119 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 1nwdA12 GLU 119 HG3 0.00 0.07 -0.14 -0.04 2.34 2.23 1nwdA12 GLU 120 H 0.01 0.22 -0.04 -0.55 8.60 8.23 1nwdA12 GLU 120 HA 0.01 0.12 0.52 -0.75 4.29 4.18 1nwdA12 GLU 120 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1nwdA12 GLU 120 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1nwdA12 GLU 120 HG2 0.00 0.07 0.03 -0.04 2.34 2.39 1nwdA12 GLU 120 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1nwdA12 VAL 121 H 0.01 0.04 -0.34 -0.55 8.24 7.40 1nwdA12 VAL 121 HA 0.02 0.12 0.35 -0.75 4.13 3.86 1nwdA12 VAL 121 HB 0.01 0.11 0.08 -0.04 2.12 2.28 1nwdA12 VAL 121 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1nwdA12 VAL 121 HG23 0.01 0.01 -0.03 -0.04 0.95 0.91 1nwdA12 ASP 122 H 0.01 0.39 -0.21 -0.55 8.40 8.03 1nwdA12 ASP 122 HA 0.01 -0.01 0.38 -0.75 4.63 4.25 1nwdA12 ASP 122 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 1nwdA12 ASP 122 HB3 0.01 0.11 0.18 -0.04 2.70 2.95 1nwdA12 GLU 123 H 0.01 0.45 -0.26 -0.55 8.60 8.24 1nwdA12 GLU 123 HA 0.01 0.02 0.40 -0.75 4.29 3.95 1nwdA12 GLU 123 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1nwdA12 GLU 123 HB3 0.00 0.12 0.18 -0.04 1.99 2.25 1nwdA12 GLU 123 HG2 0.00 0.01 -0.06 -0.04 2.34 2.26 1nwdA12 GLU 123 HG3 0.00 -0.01 -0.13 -0.04 2.34 2.16 1nwdA12 MET 124 H 0.01 0.53 -0.10 -0.55 8.47 8.35 1nwdA12 MET 124 HA 0.00 0.05 0.37 -0.75 4.52 4.19 1nwdA12 MET 124 HB2 -0.00 0.02 0.09 -0.04 2.15 2.22 1nwdA12 MET 124 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 1nwdA12 MET 124 HG2 0.01 0.13 0.11 -0.04 2.63 2.84 1nwdA12 MET 124 HG3 0.01 0.01 -0.15 -0.04 2.56 2.39 1nwdA12 MET 124 HE3 0.02 -0.03 -0.10 -0.04 2.10 1.96 1nwdA12 ILE 125 H 0.01 0.27 -0.47 -0.55 8.25 7.51 1nwdA12 ILE 125 HA 0.01 0.12 0.66 -0.75 4.18 4.22 1nwdA12 ILE 125 HB 0.02 0.10 0.14 -0.04 1.89 2.11 1nwdA12 ILE 125 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 1nwdA12 ILE 125 HG13 0.02 0.15 -0.06 -0.04 1.21 1.28 1nwdA12 ILE 125 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.73 1nwdA12 ILE 125 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.65 1nwdA12 ARG 126 H 0.01 0.49 0.00 -0.55 8.46 8.41 1nwdA12 ARG 126 HA 0.01 -0.09 0.35 -0.75 4.34 3.86 1nwdA12 ARG 126 HB2 0.01 0.16 0.21 -0.04 1.90 2.24 1nwdA12 ARG 126 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1nwdA12 ARG 126 HG2 0.01 -0.00 0.10 -0.04 1.67 1.73 1nwdA12 ARG 126 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1nwdA12 ARG 126 HD2 0.01 0.06 0.06 -0.04 3.22 3.31 1nwdA12 ARG 126 HD3 0.01 -0.09 0.04 -0.04 3.22 3.14 1nwdA12 GLU 127 H 0.01 0.23 -0.43 -0.55 8.60 7.86 1nwdA12 GLU 127 HA 0.00 -0.00 0.42 -0.75 4.29 3.96 1nwdA12 GLU 127 HB2 -0.00 0.16 0.01 -0.04 2.09 2.21 1nwdA12 GLU 127 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.94 1nwdA12 GLU 127 HG2 0.00 0.06 -0.08 -0.04 2.34 2.28 1nwdA12 GLU 127 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.24 1nwdA12 ALA 128 H 0.01 0.39 -0.43 -0.55 8.40 7.82 1nwdA12 ALA 128 HA 0.01 0.09 0.36 -0.75 4.34 4.05 1nwdA12 ALA 128 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1nwdA12 ASP 129 H 0.02 0.36 -0.14 -0.55 8.40 8.08 1nwdA12 ASP 129 HA 0.04 0.06 0.84 -0.75 4.63 4.81 1nwdA12 ASP 129 HB2 0.02 0.16 -0.25 -0.04 2.71 2.60 1nwdA12 ASP 129 HB3 0.02 0.08 0.14 -0.04 2.70 2.91 1nwdA12 ILE 130 H 0.04 0.20 -0.01 -0.55 8.25 7.92 1nwdA12 ILE 130 HA 0.03 0.17 0.39 -0.75 4.18 4.01 1nwdA12 ILE 130 HB 0.05 -0.17 0.11 -0.04 1.89 1.85 1nwdA12 ILE 130 HG12 0.02 0.08 -0.06 -0.04 1.49 1.50 1nwdA12 ILE 130 HG13 0.03 0.06 -0.08 -0.04 1.21 1.18 1nwdA12 ILE 130 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1nwdA12 ILE 130 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1nwdA12 ASP 131 H 0.06 -0.02 -0.02 -0.55 8.40 7.88 1nwdA12 ASP 131 HA 0.05 0.12 0.28 -0.75 4.63 4.33 1nwdA12 ASP 131 HB2 0.09 -0.12 0.01 -0.04 2.71 2.65 1nwdA12 ASP 131 HB3 0.07 0.09 -0.08 -0.04 2.70 2.74 1nwdA12 GLY 132 H 0.04 -0.07 -0.29 -0.55 8.43 7.55 1nwdA12 GLY 132 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1nwdA12 GLY 132 HA3 0.01 0.21 0.44 -0.51 4.01 4.16 1nwdA12 ASP 133 H 0.01 -0.10 0.09 -0.55 8.40 7.86 1nwdA12 ASP 133 HA -0.02 0.24 0.63 -0.75 4.63 4.72 1nwdA12 ASP 133 HB2 -0.07 0.04 0.03 -0.04 2.71 2.66 1nwdA12 ASP 133 HB3 -0.03 0.20 -0.41 -0.04 2.70 2.42 1nwdA12 GLY 134 H 0.01 0.03 0.13 -0.55 8.43 8.06 1nwdA12 GLY 134 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 1nwdA12 GLY 134 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1nwdA12 GLN 135 H 0.03 0.01 -0.15 -0.55 8.47 7.82 1nwdA12 GLN 135 HA 0.06 0.25 0.42 -0.75 4.36 4.33 1nwdA12 GLN 135 HB2 0.04 -0.01 -0.17 -0.04 2.15 1.97 1nwdA12 GLN 135 HB3 0.19 -0.17 -0.11 -0.04 2.02 1.89 1nwdA12 GLN 135 HG2 -0.01 -0.04 -0.17 -0.04 2.40 2.14 1nwdA12 GLN 135 HG3 -0.07 0.18 -0.48 -0.04 2.39 1.98 1nwdA12 GLN 135 HE21 -0.04 -0.08 -0.11 -0.04 6.97 6.70 1nwdA12 GLN 135 HE22 -0.17 0.07 -0.10 -0.04 7.69 7.45 1nwdA12 VAL 136 H 0.17 -0.10 0.01 -0.55 8.24 7.77 1nwdA12 VAL 136 HA 0.13 0.09 0.78 -0.75 4.13 4.37 1nwdA12 VAL 136 HB 0.10 -0.04 0.16 -0.04 2.12 2.30 1nwdA12 VAL 136 HG13 0.20 0.06 -0.10 -0.04 0.97 1.08 1nwdA12 VAL 136 HG23 0.07 0.05 -0.22 -0.04 0.95 0.82 1nwdA12 ASN 137 H 0.13 0.08 0.05 -0.55 8.53 8.24 1nwdA12 ASN 137 HA -0.42 0.40 0.43 -0.75 4.76 4.41 1nwdA12 ASN 137 HB2 -0.01 0.06 0.14 -0.04 2.88 3.04 1nwdA12 ASN 137 HB3 0.03 -0.16 0.11 -0.04 2.79 2.72 1nwdA12 ASN 137 HD21 0.03 -0.17 0.07 -0.04 7.03 6.92 1nwdA12 ASN 137 HD22 0.01 0.14 0.11 -0.04 7.74 7.96 1nwdA12 TYR 138 H -0.22 0.23 0.17 -0.55 8.29 7.92 1nwdA12 TYR 138 HA 0.10 0.17 0.44 -0.75 4.56 4.53 1nwdA12 TYR 138 HB2 -0.05 -0.06 0.18 -0.04 3.06 3.09 1nwdA12 TYR 138 HB3 -0.01 0.10 0.05 -0.04 2.98 3.08 1nwdA12 TYR 138 HD2 -0.12 0.04 0.06 -0.04 7.15 7.09 1nwdA12 TYR 138 HE2 -0.67 0.06 -0.01 -0.04 6.85 6.19 1nwdA12 GLU 139 H 0.15 0.08 0.00 -0.55 8.60 8.29 1nwdA12 GLU 139 HA 0.14 0.13 0.45 -0.75 4.29 4.26 1nwdA12 GLU 139 HB2 0.07 -0.08 0.09 -0.04 2.09 2.13 1nwdA12 GLU 139 HB3 0.06 0.08 0.00 -0.04 1.99 2.10 1nwdA12 GLU 139 HG2 0.09 -0.05 0.09 -0.04 2.34 2.43 1nwdA12 GLU 139 HG3 0.06 0.05 0.04 -0.04 2.34 2.44 1nwdA12 GLU 140 H 0.10 -0.05 -0.33 -0.55 8.60 7.77 1nwdA12 GLU 140 HA 0.07 0.09 0.35 -0.75 4.29 4.05 1nwdA12 GLU 140 HB2 0.09 -0.13 0.14 -0.04 2.09 2.15 1nwdA12 GLU 140 HB3 0.11 0.01 0.10 -0.04 1.99 2.17 1nwdA12 GLU 140 HG2 0.06 0.24 0.07 -0.04 2.34 2.68 1nwdA12 GLU 140 HG3 0.06 -0.05 0.19 -0.04 2.34 2.49 1nwdA12 PHE 141 H 0.26 0.49 -0.26 -0.55 8.34 8.27 1nwdA12 PHE 141 HA 0.03 0.01 0.37 -0.75 4.62 4.28 1nwdA12 PHE 141 HB2 0.07 0.01 0.03 -0.04 3.15 3.22 1nwdA12 PHE 141 HB3 0.13 0.13 0.14 -0.04 3.06 3.43 1nwdA12 PHE 141 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.13 1nwdA12 PHE 141 HE2 -0.10 0.04 -0.03 -0.04 7.38 7.26 1nwdA12 PHE 141 HZ -0.13 0.00 -0.02 -0.04 7.32 7.13 1nwdA12 VAL 142 H 0.27 0.35 -0.17 -0.55 8.24 8.15 1nwdA12 VAL 142 HA 0.11 0.14 0.49 -0.75 4.13 4.12 1nwdA12 VAL 142 HB 0.17 0.05 0.20 -0.04 2.12 2.50 1nwdA12 VAL 142 HG13 0.27 -0.01 -0.13 -0.04 0.97 1.06 1nwdA12 VAL 142 HG23 0.24 0.06 0.06 -0.04 0.95 1.26 1nwdA12 GLN 143 H 0.07 0.50 -0.05 -0.55 8.47 8.45 1nwdA12 GLN 143 HA 0.04 0.11 0.17 -0.75 4.36 3.93 1nwdA12 GLN 143 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1nwdA12 GLN 143 HB3 0.02 0.00 -0.00 -0.04 2.02 2.00 1nwdA12 GLN 143 HG2 0.04 0.08 0.08 -0.04 2.40 2.56 1nwdA12 GLN 143 HG3 0.01 -0.11 -0.03 -0.04 2.39 2.22 1nwdA12 GLN 143 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1nwdA12 GLN 143 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1nwdA12 MET 144 H -0.02 0.44 -0.22 -0.55 8.47 8.12 1nwdA12 MET 144 HA -0.01 0.05 0.48 -0.75 4.52 4.28 1nwdA12 MET 144 HB2 -0.05 -0.00 0.06 -0.04 2.15 2.12 1nwdA12 MET 144 HB3 -0.03 0.05 0.14 -0.04 2.03 2.15 1nwdA12 MET 144 HG2 -0.13 0.14 0.16 -0.04 2.63 2.76 1nwdA12 MET 144 HG3 -0.23 0.02 0.00 -0.04 2.56 2.31 1nwdA12 MET 144 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1nwdA12 MET 145 H -0.11 0.33 -0.18 -0.55 8.47 7.96 1nwdA12 MET 145 HA -0.04 0.04 0.61 -0.75 4.52 4.38 1nwdA12 MET 145 HB2 -0.11 0.18 0.16 -0.04 2.15 2.34 1nwdA12 MET 145 HB3 -0.06 -0.07 0.05 -0.04 2.03 1.90 1nwdA12 MET 145 HG2 -0.16 -0.06 0.01 -0.04 2.63 2.38 1nwdA12 MET 145 HG3 -0.35 0.05 0.05 -0.04 2.56 2.27 1nwdA12 MET 145 HE3 -0.41 -0.03 -0.01 -0.04 2.10 1.61 1nwdA12 THR 146 H 0.02 0.52 -0.12 -0.55 8.28 8.15 1nwdA12 THR 146 HA 0.16 0.06 0.56 -0.75 4.39 4.42 1nwdA12 THR 146 HB 0.10 -0.04 -0.06 -0.04 4.32 4.28 1nwdA12 THR 146 HG23 0.22 -0.04 -0.02 -0.04 1.22 1.34 1nwdA12 ALA 147 H 0.09 0.29 -0.45 -0.55 8.40 7.78 1nwdA12 ALA 147 HA 0.04 0.16 0.49 -0.75 4.34 4.28 1nwdA12 ALA 147 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1nwdA12 LYS 148 H 0.07 0.38 -0.02 -0.55 8.42 8.29 1nwdA12 LYS 148 HA 0.09 0.09 0.07 -0.75 4.32 3.81 1nwdA12 LYS 148 HB2 0.08 -0.01 -0.03 -0.04 1.87 1.86 1nwdA12 LYS 148 HB3 0.11 0.02 -0.01 -0.04 1.79 1.86 1nwdA12 LYS 148 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1nwdA12 LYS 148 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 1nwdA12 LYS 148 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1nwdA12 LYS 148 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1nwdA12 LYS 148 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1nwdA12 LYS 148 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97