============================================================================= 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 4.255 9.391 -1.752 -99.200 -91.000 PHE 16 1.000 8.469 5.934 4.519 -99.200 -91.000 PHE 19 1.000 5.242 -0.996 5.456 -99.200 -91.000 PHE 65 1.000 9.526 10.498 4.814 -99.200 -91.000 PHE 68 1.000 7.552 5.248 -0.136 -99.200 -91.000 PHE 89 1.000 -10.206 -4.748 -6.084 -99.200 -91.000 PHE 92 1.000 -6.983 -2.783 0.375 -99.200 -91.000 PHE 99 1.000 -18.356 -8.293 -6.840 -99.200 -91.000 HIS 107 0.900 -11.117 -11.300 10.909 -99.200 -91.000 TYR 138 0.840 -9.763 -2.959 -11.249 -99.200 -91.000 PHE 141 1.000 -8.990 0.398 -5.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbnA11 ALA 1 HA -0.01 -0.09 0.20 -0.75 4.34 3.69 2bbnA11 ALA 1 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 2bbnA11 ASP 2 H -0.01 0.08 0.07 -0.55 8.40 7.99 2bbnA11 ASP 2 HA -0.01 -0.07 0.37 -0.75 4.63 4.17 2bbnA11 ASP 2 HB2 -0.01 0.25 0.28 -0.04 2.71 3.19 2bbnA11 ASP 2 HB3 -0.01 -0.10 0.21 -0.04 2.70 2.75 2bbnA11 GLN 3 H -0.01 0.12 0.21 -0.55 8.47 8.25 2bbnA11 GLN 3 HA -0.01 -0.04 0.32 -0.75 4.36 3.87 2bbnA11 GLN 3 HB2 -0.01 -0.02 0.18 -0.04 2.15 2.26 2bbnA11 GLN 3 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2bbnA11 GLN 3 HG2 -0.01 0.23 -0.79 -0.04 2.40 1.80 2bbnA11 GLN 3 HG3 -0.01 0.11 -0.26 -0.04 2.39 2.19 2bbnA11 GLN 3 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2bbnA11 GLN 3 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.57 2bbnA11 LEU 4 H -0.01 -0.41 -0.84 -0.55 8.37 6.56 2bbnA11 LEU 4 HA -0.01 0.19 0.68 -0.75 4.35 4.45 2bbnA11 LEU 4 HB2 -0.01 0.25 -0.18 -0.04 1.64 1.67 2bbnA11 LEU 4 HB3 -0.01 -0.11 -0.08 -0.04 1.64 1.40 2bbnA11 LEU 4 HG -0.01 -0.02 0.16 -0.04 1.64 1.73 2bbnA11 LEU 4 HD13 -0.01 0.04 0.06 -0.04 0.93 0.98 2bbnA11 LEU 4 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2bbnA11 THR 5 H -0.01 -0.24 -0.03 -0.55 8.28 7.44 2bbnA11 THR 5 HA -0.01 0.15 0.41 -0.75 4.39 4.18 2bbnA11 THR 5 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 2bbnA11 THR 5 HG23 -0.02 0.03 0.10 -0.04 1.22 1.29 2bbnA11 GLU 6 H -0.03 0.12 0.10 -0.55 8.60 8.24 2bbnA11 GLU 6 HA -0.03 -0.04 0.30 -0.75 4.29 3.77 2bbnA11 GLU 6 HB2 -0.01 0.36 -0.24 -0.04 2.09 2.16 2bbnA11 GLU 6 HB3 -0.02 -0.01 0.07 -0.04 1.99 2.00 2bbnA11 GLU 6 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 2bbnA11 GLU 6 HG3 -0.02 -0.15 -0.49 -0.04 2.34 1.64 2bbnA11 GLU 7 H -0.02 -0.10 -1.18 -0.55 8.60 6.75 2bbnA11 GLU 7 HA 0.01 0.18 0.45 -0.75 4.29 4.17 2bbnA11 GLU 7 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2bbnA11 GLU 7 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 2bbnA11 GLU 7 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2bbnA11 GLU 7 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 2bbnA11 GLN 8 H -0.03 0.06 -0.05 -0.55 8.47 7.90 2bbnA11 GLN 8 HA 0.01 0.16 0.42 -0.75 4.36 4.20 2bbnA11 GLN 8 HB2 -0.18 -0.04 0.01 -0.04 2.15 1.91 2bbnA11 GLN 8 HB3 -0.13 0.11 0.03 -0.04 2.02 1.98 2bbnA11 GLN 8 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 2bbnA11 GLN 8 HG3 -0.05 -0.12 0.09 -0.04 2.39 2.27 2bbnA11 GLN 8 HE21 -0.11 -0.07 0.00 -0.04 6.97 6.75 2bbnA11 GLN 8 HE22 -0.06 0.07 -0.00 -0.04 7.69 7.66 2bbnA11 ILE 9 H -0.08 -0.02 -0.26 -0.55 8.25 7.34 2bbnA11 ILE 9 HA -0.10 0.06 0.30 -0.75 4.18 3.69 2bbnA11 ILE 9 HB -0.02 0.08 0.02 -0.04 1.89 1.92 2bbnA11 ILE 9 HG12 -0.10 0.06 0.02 -0.04 1.49 1.43 2bbnA11 ILE 9 HG13 -0.07 -0.18 0.04 -0.04 1.21 0.96 2bbnA11 ILE 9 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.85 2bbnA11 ILE 9 HD13 -0.04 0.02 0.03 -0.04 0.88 0.84 2bbnA11 ALA 10 H 0.02 0.42 -0.46 -0.55 8.40 7.84 2bbnA11 ALA 10 HA 0.07 -0.00 0.38 -0.75 4.34 4.04 2bbnA11 ALA 10 HB3 0.04 0.06 0.12 -0.04 1.41 1.58 2bbnA11 GLU 11 H 0.10 0.44 -0.14 -0.55 8.60 8.46 2bbnA11 GLU 11 HA 0.14 -0.01 0.39 -0.75 4.29 4.06 2bbnA11 GLU 11 HB2 0.12 0.07 0.21 -0.04 2.09 2.45 2bbnA11 GLU 11 HB3 0.30 0.02 0.09 -0.04 1.99 2.36 2bbnA11 GLU 11 HG2 0.14 0.01 -0.02 -0.04 2.34 2.43 2bbnA11 GLU 11 HG3 0.14 -0.04 0.01 -0.04 2.34 2.41 2bbnA11 PHE 12 H 0.45 0.60 -0.17 -0.55 8.34 8.66 2bbnA11 PHE 12 HA 0.20 -0.01 0.35 -0.75 4.62 4.40 2bbnA11 PHE 12 HB2 0.25 0.17 0.14 -0.04 3.15 3.67 2bbnA11 PHE 12 HB3 0.46 -0.05 -0.02 -0.04 3.06 3.41 2bbnA11 PHE 12 HD2 0.29 -0.04 -0.06 -0.04 7.28 7.43 2bbnA11 PHE 12 HE2 0.01 0.02 -0.06 -0.04 7.38 7.32 2bbnA11 PHE 12 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2bbnA11 LYS 13 H 0.34 0.43 -0.50 -0.55 8.42 8.14 2bbnA11 LYS 13 HA 0.59 -0.02 0.47 -0.75 4.32 4.60 2bbnA11 LYS 13 HB2 0.17 0.07 0.22 -0.04 1.87 2.29 2bbnA11 LYS 13 HB3 0.16 0.00 0.05 -0.04 1.79 1.96 2bbnA11 LYS 13 HG2 0.27 -0.01 0.00 -0.04 1.46 1.68 2bbnA11 LYS 13 HG3 0.06 -0.05 0.02 -0.04 1.46 1.44 2bbnA11 LYS 13 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2bbnA11 LYS 13 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 2bbnA11 LYS 13 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.85 2bbnA11 LYS 13 HE3 -0.13 0.01 -0.02 -0.04 2.99 2.81 2bbnA11 GLU 14 H 0.17 0.58 0.07 -0.55 8.60 8.87 2bbnA11 GLU 14 HA 0.10 0.00 0.33 -0.75 4.29 3.97 2bbnA11 GLU 14 HB2 0.11 0.15 0.21 -0.04 2.09 2.52 2bbnA11 GLU 14 HB3 0.08 -0.03 -0.04 -0.04 1.99 1.95 2bbnA11 GLU 14 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 2bbnA11 GLU 14 HG3 0.08 -0.00 0.03 -0.04 2.34 2.40 2bbnA11 ALA 15 H 0.11 0.41 -0.66 -0.55 8.40 7.70 2bbnA11 ALA 15 HA 0.01 0.03 0.47 -0.75 4.34 4.09 2bbnA11 ALA 15 HB3 -0.16 0.05 0.09 -0.04 1.41 1.35 2bbnA11 PHE 16 H -0.00 0.50 0.09 -0.55 8.34 8.38 2bbnA11 PHE 16 HA -0.15 -0.12 0.34 -0.75 4.62 3.93 2bbnA11 PHE 16 HB2 -0.01 0.13 0.20 -0.04 3.15 3.42 2bbnA11 PHE 16 HB3 -0.11 -0.05 0.07 -0.04 3.06 2.94 2bbnA11 PHE 16 HD2 -0.46 -0.06 -0.10 -0.04 7.28 6.62 2bbnA11 PHE 16 HE2 -0.75 -0.17 -0.09 -0.04 7.38 6.32 2bbnA11 PHE 16 HZ -0.83 -0.04 0.04 -0.04 7.32 6.45 2bbnA11 SER 17 H 0.13 0.23 -1.16 -0.55 8.46 7.11 2bbnA11 SER 17 HA 0.11 0.08 0.56 -0.75 4.49 4.48 2bbnA11 SER 17 HB2 0.08 -0.07 -0.00 -0.04 3.95 3.92 2bbnA11 SER 17 HB3 0.12 0.04 -0.03 -0.04 3.93 4.02 2bbnA11 LEU 18 H 0.06 0.36 0.04 -0.55 8.37 8.29 2bbnA11 LEU 18 HA 0.02 0.10 0.59 -0.75 4.35 4.30 2bbnA11 LEU 18 HB2 0.03 -0.02 0.08 -0.04 1.64 1.68 2bbnA11 LEU 18 HB3 0.02 -0.02 0.18 -0.04 1.64 1.78 2bbnA11 LEU 18 HG -0.03 0.03 0.01 -0.04 1.64 1.61 2bbnA11 LEU 18 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2bbnA11 LEU 18 HD23 -0.07 0.00 -0.20 -0.04 0.89 0.58 2bbnA11 PHE 19 H 0.10 0.67 0.11 -0.55 8.34 8.67 2bbnA11 PHE 19 HA -0.06 0.06 0.35 -0.75 4.62 4.21 2bbnA11 PHE 19 HB2 -0.20 0.08 0.02 -0.04 3.15 3.01 2bbnA11 PHE 19 HB3 -0.15 -0.15 0.02 -0.04 3.06 2.73 2bbnA11 PHE 19 HD2 -0.11 -0.01 -0.23 -0.04 7.28 6.90 2bbnA11 PHE 19 HE2 -0.06 -0.05 -0.27 -0.04 7.38 6.96 2bbnA11 PHE 19 HZ -0.05 -0.00 -0.05 -0.04 7.32 7.19 2bbnA11 ASP 20 H 0.21 0.18 -0.20 -0.55 8.40 8.05 2bbnA11 ASP 20 HA 0.16 -0.01 0.55 -0.75 4.63 4.57 2bbnA11 ASP 20 HB2 0.14 -0.00 0.12 -0.04 2.71 2.92 2bbnA11 ASP 20 HB3 0.12 0.34 0.20 -0.04 2.70 3.32 2bbnA11 LYS 21 H 0.05 0.19 0.22 -0.55 8.42 8.33 2bbnA11 LYS 21 HA 0.03 0.26 0.40 -0.75 4.32 4.26 2bbnA11 LYS 21 HB2 0.01 -0.10 0.07 -0.04 1.87 1.81 2bbnA11 LYS 21 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 2bbnA11 LYS 21 HG2 -0.01 0.12 0.02 -0.04 1.46 1.54 2bbnA11 LYS 21 HG3 -0.01 0.12 0.13 -0.04 1.46 1.65 2bbnA11 LYS 21 HD2 -0.02 -0.09 0.05 -0.04 1.69 1.59 2bbnA11 LYS 21 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.63 2bbnA11 LYS 21 HE2 -0.06 0.01 0.10 -0.04 2.99 3.00 2bbnA11 LYS 21 HE3 -0.09 0.09 0.09 -0.04 2.99 3.04 2bbnA11 ASP 22 H 0.05 -0.14 -0.48 -0.55 8.40 7.28 2bbnA11 ASP 22 HA 0.02 0.21 0.68 -0.75 4.63 4.79 2bbnA11 ASP 22 HB2 0.02 0.07 0.06 -0.04 2.71 2.82 2bbnA11 ASP 22 HB3 0.03 -0.06 0.10 -0.04 2.70 2.73 2bbnA11 GLY 23 H 0.04 -0.07 -0.04 -0.55 8.43 7.81 2bbnA11 GLY 23 HA2 0.05 0.17 0.24 -0.51 4.01 3.95 2bbnA11 GLY 23 HA3 0.03 0.22 0.74 -0.51 4.01 4.49 2bbnA11 ASP 24 H 0.02 0.02 -0.04 -0.55 8.40 7.86 2bbnA11 ASP 24 HA -0.01 0.08 0.32 -0.75 4.63 4.28 2bbnA11 ASP 24 HB2 -0.00 -0.15 0.15 -0.04 2.71 2.67 2bbnA11 ASP 24 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.64 2bbnA11 GLY 25 H 0.01 -0.09 -0.13 -0.55 8.43 7.67 2bbnA11 GLY 25 HA2 0.04 0.12 0.30 -0.51 4.01 3.96 2bbnA11 GLY 25 HA3 -0.21 0.20 0.68 -0.51 4.01 4.16 2bbnA11 THR 26 H -0.04 -0.01 0.08 -0.55 8.28 7.76 2bbnA11 THR 26 HA -0.24 0.36 0.95 -0.75 4.39 4.71 2bbnA11 THR 26 HB -0.07 -0.03 -0.10 -0.04 4.32 4.08 2bbnA11 THR 26 HG23 -0.18 0.04 -0.35 -0.04 1.22 0.70 2bbnA11 ILE 27 H 0.02 0.33 0.22 -0.55 8.25 8.27 2bbnA11 ILE 27 HA -0.20 0.05 0.72 -0.75 4.18 3.99 2bbnA11 ILE 27 HB -0.10 -0.00 0.19 -0.04 1.89 1.94 2bbnA11 ILE 27 HG12 -0.55 -0.04 -0.11 -0.04 1.49 0.74 2bbnA11 ILE 27 HG13 -0.55 0.06 -0.01 -0.04 1.21 0.66 2bbnA11 ILE 27 HG23 -0.16 0.00 -0.13 -0.04 0.93 0.60 2bbnA11 ILE 27 HD13 -1.55 0.00 -0.05 -0.04 0.88 -0.76 2bbnA11 THR 28 H -0.03 0.09 0.29 -0.55 8.28 8.08 2bbnA11 THR 28 HA -0.01 0.38 0.85 -0.75 4.39 4.86 2bbnA11 THR 28 HB -0.01 0.11 -0.14 -0.04 4.32 4.24 2bbnA11 THR 28 HG23 0.01 -0.05 0.03 -0.04 1.22 1.17 2bbnA11 THR 29 H 0.01 0.32 0.17 -0.55 8.28 8.23 2bbnA11 THR 29 HA 0.02 0.12 0.34 -0.75 4.39 4.12 2bbnA11 THR 29 HB 0.01 0.05 0.04 -0.04 4.32 4.38 2bbnA11 THR 29 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2bbnA11 LYS 30 H 0.02 0.02 -0.35 -0.55 8.42 7.55 2bbnA11 LYS 30 HA 0.02 0.16 0.48 -0.75 4.32 4.23 2bbnA11 LYS 30 HB2 0.02 -0.00 0.09 -0.04 1.87 1.93 2bbnA11 LYS 30 HB3 0.03 -0.04 0.07 -0.04 1.79 1.80 2bbnA11 LYS 30 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2bbnA11 LYS 30 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2bbnA11 LYS 30 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 2bbnA11 LYS 30 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 2bbnA11 LYS 30 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2bbnA11 LYS 30 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 2bbnA11 GLU 31 H 0.05 0.00 -0.03 -0.55 8.60 8.08 2bbnA11 GLU 31 HA 0.10 0.15 0.54 -0.75 4.29 4.32 2bbnA11 GLU 31 HB2 0.11 -0.18 0.25 -0.04 2.09 2.22 2bbnA11 GLU 31 HB3 0.38 0.13 -0.03 -0.04 1.99 2.43 2bbnA11 GLU 31 HG2 0.12 0.02 0.10 -0.04 2.34 2.54 2bbnA11 GLU 31 HG3 0.07 -0.07 0.06 -0.04 2.34 2.36 2bbnA11 LEU 32 H 0.11 0.46 0.05 -0.55 8.37 8.44 2bbnA11 LEU 32 HA 0.33 0.02 0.33 -0.75 4.35 4.27 2bbnA11 LEU 32 HB2 0.04 -0.04 0.00 -0.04 1.64 1.60 2bbnA11 LEU 32 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 2bbnA11 LEU 32 HG 0.10 0.01 -0.02 -0.04 1.64 1.68 2bbnA11 LEU 32 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 2bbnA11 LEU 32 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 2bbnA11 GLY 33 H 0.06 0.20 -0.64 -0.55 8.43 7.50 2bbnA11 GLY 33 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 2bbnA11 GLY 33 HA3 0.02 0.08 0.30 -0.51 4.01 3.91 2bbnA11 THR 34 H 0.02 0.39 0.02 -0.55 8.28 8.17 2bbnA11 THR 34 HA -0.01 -0.01 0.37 -0.75 4.39 3.98 2bbnA11 THR 34 HB -0.03 0.03 0.05 -0.04 4.32 4.33 2bbnA11 THR 34 HG23 0.00 -0.00 0.13 -0.04 1.22 1.31 2bbnA11 VAL 35 H -0.04 0.46 -0.22 -0.55 8.24 7.89 2bbnA11 VAL 35 HA -0.15 0.11 0.48 -0.75 4.13 3.82 2bbnA11 VAL 35 HB -0.20 -0.13 0.17 -0.04 2.12 1.92 2bbnA11 VAL 35 HG13 -0.43 0.01 -0.06 -0.04 0.97 0.45 2bbnA11 VAL 35 HG23 -0.42 -0.00 0.05 -0.04 0.95 0.54 2bbnA11 MET 36 H -0.01 0.28 0.10 -0.55 8.47 8.29 2bbnA11 MET 36 HA -0.03 -0.03 0.31 -0.75 4.52 4.01 2bbnA11 MET 36 HB2 0.05 -0.04 0.19 -0.04 2.15 2.31 2bbnA11 MET 36 HB3 0.02 0.06 0.03 -0.04 2.03 2.09 2bbnA11 MET 36 HG2 -0.01 0.01 0.09 -0.04 2.63 2.69 2bbnA11 MET 36 HG3 0.02 -0.06 0.03 -0.04 2.56 2.51 2bbnA11 MET 36 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 2bbnA11 ARG 37 H -0.03 0.41 -1.03 -0.55 8.46 7.26 2bbnA11 ARG 37 HA -0.02 0.17 0.69 -0.75 4.34 4.43 2bbnA11 ARG 37 HB2 -0.01 -0.08 0.04 -0.04 1.90 1.81 2bbnA11 ARG 37 HB3 -0.02 0.19 0.12 -0.04 1.80 2.05 2bbnA11 ARG 37 HG2 -0.02 0.01 -0.21 -0.04 1.67 1.41 2bbnA11 ARG 37 HG3 -0.01 -0.13 0.03 -0.04 1.67 1.52 2bbnA11 ARG 37 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2bbnA11 ARG 37 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2bbnA11 SER 38 H -0.05 0.68 0.21 -0.55 8.46 8.75 2bbnA11 SER 38 HA -0.04 -0.05 0.45 -0.75 4.49 4.09 2bbnA11 SER 38 HB2 -0.08 0.00 0.10 -0.04 3.95 3.93 2bbnA11 SER 38 HB3 -0.06 -0.01 0.23 -0.04 3.93 4.06 2bbnA11 LEU 39 H -0.04 0.15 -1.24 -0.55 8.37 6.69 2bbnA11 LEU 39 HA -0.06 0.12 0.69 -0.75 4.35 4.35 2bbnA11 LEU 39 HB2 -0.05 0.23 -0.00 -0.04 1.64 1.78 2bbnA11 LEU 39 HB3 -0.05 -0.05 -0.00 -0.04 1.64 1.50 2bbnA11 LEU 39 HG -0.09 0.01 -0.05 -0.04 1.64 1.47 2bbnA11 LEU 39 HD13 -0.09 0.05 -0.32 -0.04 0.93 0.53 2bbnA11 LEU 39 HD23 -0.08 -0.04 -0.07 -0.04 0.89 0.67 2bbnA11 GLY 40 H -0.03 0.52 -0.05 -0.55 8.43 8.32 2bbnA11 GLY 40 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 2bbnA11 GLY 40 HA3 -0.02 0.13 0.84 -0.51 4.01 4.46 2bbnA11 GLN 41 H -0.02 0.26 0.20 -0.55 8.47 8.37 2bbnA11 GLN 41 HA -0.01 -0.04 0.48 -0.75 4.36 4.03 2bbnA11 GLN 41 HB2 -0.01 0.08 -0.45 -0.04 2.15 1.73 2bbnA11 GLN 41 HB3 -0.01 -0.05 -0.08 -0.04 2.02 1.84 2bbnA11 GLN 41 HG2 -0.01 0.22 0.22 -0.04 2.40 2.78 2bbnA11 GLN 41 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 2bbnA11 GLN 41 HE21 -0.00 -0.08 -0.06 -0.04 6.97 6.79 2bbnA11 GLN 41 HE22 -0.01 0.09 0.05 -0.04 7.69 7.78 2bbnA11 ASN 42 H -0.01 0.11 -0.02 -0.55 8.53 8.08 2bbnA11 ASN 42 HA -0.00 0.22 0.82 -0.75 4.76 5.04 2bbnA11 ASN 42 HB2 -0.01 0.02 -0.12 -0.04 2.88 2.73 2bbnA11 ASN 42 HB3 -0.00 -0.05 0.17 -0.04 2.79 2.87 2bbnA11 ASN 42 HD21 -0.00 -0.06 0.04 -0.04 7.03 6.96 2bbnA11 ASN 42 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 2bbnA11 PRO 43 HA 0.00 0.05 0.38 -0.51 4.44 4.36 2bbnA11 PRO 43 HB2 0.00 0.06 -0.09 -0.04 2.28 2.22 2bbnA11 PRO 43 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2bbnA11 PRO 43 HG2 0.01 0.03 -0.09 -0.04 2.03 1.94 2bbnA11 PRO 43 HG3 0.00 0.07 -0.06 -0.04 2.03 2.00 2bbnA11 PRO 43 HD2 0.00 0.16 -0.02 -0.04 3.68 3.79 2bbnA11 PRO 43 HD3 -0.00 0.10 -0.43 -0.04 3.65 3.28 2bbnA11 THR 44 H 0.00 0.07 0.14 -0.55 8.28 7.94 2bbnA11 THR 44 HA 0.00 0.22 0.58 -0.75 4.39 4.43 2bbnA11 THR 44 HB 0.00 0.12 0.13 -0.04 4.32 4.54 2bbnA11 THR 44 HG23 0.00 0.03 0.11 -0.04 1.22 1.32 2bbnA11 GLU 45 H 0.00 0.21 0.17 -0.55 8.60 8.44 2bbnA11 GLU 45 HA 0.01 0.12 0.41 -0.75 4.29 4.07 2bbnA11 GLU 45 HB2 0.00 0.03 0.02 -0.04 2.09 2.11 2bbnA11 GLU 45 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2bbnA11 GLU 45 HG2 0.00 0.08 0.14 -0.04 2.34 2.52 2bbnA11 GLU 45 HG3 0.00 -0.05 0.18 -0.04 2.34 2.43 2bbnA11 ALA 46 H 0.00 0.11 -0.09 -0.55 8.40 7.88 2bbnA11 ALA 46 HA 0.00 0.09 0.34 -0.75 4.34 4.02 2bbnA11 ALA 46 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2bbnA11 GLU 47 H 0.00 0.05 -0.29 -0.55 8.60 7.82 2bbnA11 GLU 47 HA 0.00 0.08 0.36 -0.75 4.29 3.98 2bbnA11 GLU 47 HB2 0.00 0.04 0.04 -0.04 2.09 2.14 2bbnA11 GLU 47 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 2bbnA11 GLU 47 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2bbnA11 GLU 47 HG3 0.00 -0.11 0.04 -0.04 2.34 2.23 2bbnA11 LEU 48 H 0.01 0.24 -0.62 -0.55 8.37 7.44 2bbnA11 LEU 48 HA 0.01 0.12 0.53 -0.75 4.35 4.25 2bbnA11 LEU 48 HB2 0.01 0.00 0.24 -0.04 1.64 1.85 2bbnA11 LEU 48 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2bbnA11 LEU 48 HG 0.01 0.08 -0.17 -0.04 1.64 1.52 2bbnA11 LEU 48 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 2bbnA11 LEU 48 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 2bbnA11 GLN 49 H 0.01 0.65 0.20 -0.55 8.47 8.78 2bbnA11 GLN 49 HA 0.01 -0.01 0.35 -0.75 4.36 3.95 2bbnA11 GLN 49 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 2bbnA11 GLN 49 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 2bbnA11 GLN 49 HG2 0.00 0.03 -0.07 -0.04 2.40 2.33 2bbnA11 GLN 49 HG3 0.00 -0.06 0.11 -0.04 2.39 2.40 2bbnA11 GLN 49 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2bbnA11 GLN 49 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2bbnA11 ASP 50 H 0.00 0.37 -0.66 -0.55 8.40 7.57 2bbnA11 ASP 50 HA 0.00 0.02 0.50 -0.75 4.63 4.41 2bbnA11 ASP 50 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 2bbnA11 ASP 50 HB3 0.00 0.10 0.10 -0.04 2.70 2.87 2bbnA11 MET 51 H 0.01 0.40 -0.11 -0.55 8.47 8.22 2bbnA11 MET 51 HA 0.01 -0.00 0.36 -0.75 4.52 4.13 2bbnA11 MET 51 HB2 0.01 0.03 0.18 -0.04 2.15 2.32 2bbnA11 MET 51 HB3 0.01 0.07 0.16 -0.04 2.03 2.22 2bbnA11 MET 51 HG2 0.01 -0.03 -0.11 -0.04 2.63 2.46 2bbnA11 MET 51 HG3 0.01 -0.03 0.13 -0.04 2.56 2.63 2bbnA11 MET 51 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2bbnA11 ILE 52 H 0.01 0.23 -1.03 -0.55 8.25 6.91 2bbnA11 ILE 52 HA 0.01 0.10 0.56 -0.75 4.18 4.10 2bbnA11 ILE 52 HB 0.01 0.17 0.11 -0.04 1.89 2.14 2bbnA11 ILE 52 HG12 0.01 0.17 -0.28 -0.04 1.49 1.35 2bbnA11 ILE 52 HG13 0.01 -0.13 -0.19 -0.04 1.21 0.85 2bbnA11 ILE 52 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 2bbnA11 ILE 52 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.67 2bbnA11 ASN 53 H 0.01 0.54 0.08 -0.55 8.53 8.61 2bbnA11 ASN 53 HA 0.01 -0.07 0.41 -0.75 4.76 4.36 2bbnA11 ASN 53 HB2 0.00 0.11 0.29 -0.04 2.88 3.24 2bbnA11 ASN 53 HB3 0.00 0.04 -0.01 -0.04 2.79 2.79 2bbnA11 ASN 53 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2bbnA11 ASN 53 HD22 0.00 -0.04 0.01 -0.04 7.74 7.68 2bbnA11 GLU 54 H 0.01 0.42 -0.10 -0.55 8.60 8.38 2bbnA11 GLU 54 HA 0.01 0.01 0.23 -0.75 4.29 3.79 2bbnA11 GLU 54 HB2 0.01 0.06 0.03 -0.04 2.09 2.14 2bbnA11 GLU 54 HB3 0.01 0.03 -0.13 -0.04 1.99 1.85 2bbnA11 GLU 54 HG2 0.00 0.00 0.05 -0.04 2.34 2.36 2bbnA11 GLU 54 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 2bbnA11 VAL 55 H 0.01 0.09 -1.44 -0.55 8.24 6.35 2bbnA11 VAL 55 HA 0.01 0.11 0.75 -0.75 4.13 4.24 2bbnA11 VAL 55 HB 0.01 -0.01 -0.01 -0.04 2.12 2.07 2bbnA11 VAL 55 HG13 0.01 -0.04 -0.01 -0.04 0.97 0.89 2bbnA11 VAL 55 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 2bbnA11 ASP 56 H 0.01 0.48 0.20 -0.55 8.40 8.54 2bbnA11 ASP 56 HA 0.02 -0.07 0.52 -0.75 4.63 4.35 2bbnA11 ASP 56 HB2 0.01 0.13 0.02 -0.04 2.71 2.82 2bbnA11 ASP 56 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2bbnA11 ALA 57 H 0.01 0.08 0.20 -0.55 8.40 8.15 2bbnA11 ALA 57 HA 0.01 0.16 0.31 -0.75 4.34 4.07 2bbnA11 ALA 57 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2bbnA11 ASP 58 H 0.01 -0.09 -0.10 -0.55 8.40 7.68 2bbnA11 ASP 58 HA 0.01 0.20 0.61 -0.75 4.63 4.68 2bbnA11 ASP 58 HB2 0.01 -0.11 0.07 -0.04 2.71 2.64 2bbnA11 ASP 58 HB3 0.01 0.08 0.05 -0.04 2.70 2.79 2bbnA11 GLY 59 H 0.01 -0.22 0.09 -0.55 8.43 7.76 2bbnA11 GLY 59 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 2bbnA11 GLY 59 HA3 0.00 0.27 0.75 -0.51 4.01 4.52 2bbnA11 ASN 60 H 0.01 -0.08 0.20 -0.55 8.53 8.11 2bbnA11 ASN 60 HA 0.00 0.17 0.47 -0.75 4.76 4.65 2bbnA11 ASN 60 HB2 0.00 0.04 0.13 -0.04 2.88 3.00 2bbnA11 ASN 60 HB3 -0.00 0.06 0.11 -0.04 2.79 2.92 2bbnA11 ASN 60 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 2bbnA11 ASN 60 HD22 0.00 0.06 0.08 -0.04 7.74 7.84 2bbnA11 GLY 61 H 0.00 0.02 -0.28 -0.55 8.43 7.63 2bbnA11 GLY 61 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 2bbnA11 GLY 61 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 2bbnA11 THR 62 H 0.00 0.02 -0.29 -0.55 8.28 7.46 2bbnA11 THR 62 HA -0.01 0.32 0.75 -0.75 4.39 4.70 2bbnA11 THR 62 HB -0.02 0.01 -0.12 -0.04 4.32 4.15 2bbnA11 THR 62 HG23 -0.01 0.06 -0.39 -0.04 1.22 0.84 2bbnA11 ILE 63 H -0.01 0.36 0.20 -0.55 8.25 8.25 2bbnA11 ILE 63 HA 0.01 0.08 0.91 -0.75 4.18 4.43 2bbnA11 ILE 63 HB 0.10 -0.01 -0.06 -0.04 1.89 1.88 2bbnA11 ILE 63 HG12 0.03 -0.19 0.27 -0.04 1.49 1.57 2bbnA11 ILE 63 HG13 0.14 0.06 0.01 -0.04 1.21 1.38 2bbnA11 ILE 63 HG23 0.05 0.01 -0.18 -0.04 0.93 0.77 2bbnA11 ILE 63 HD13 0.02 0.00 -0.06 -0.04 0.88 0.79 2bbnA11 ASP 64 H -0.00 0.03 0.08 -0.55 8.40 7.96 2bbnA11 ASP 64 HA -0.23 0.30 0.72 -0.75 4.63 4.66 2bbnA11 ASP 64 HB2 0.01 -0.09 0.22 -0.04 2.71 2.81 2bbnA11 ASP 64 HB3 -0.02 0.07 0.24 -0.04 2.70 2.94 2bbnA11 PHE 65 H 0.07 0.12 0.19 -0.55 8.34 8.17 2bbnA11 PHE 65 HA -0.01 0.26 0.79 -0.75 4.62 4.90 2bbnA11 PHE 65 HB2 -0.08 -0.00 0.20 -0.04 3.15 3.23 2bbnA11 PHE 65 HB3 0.02 -0.00 0.03 -0.04 3.06 3.08 2bbnA11 PHE 65 HD2 -0.00 -0.05 0.02 -0.04 7.28 7.21 2bbnA11 PHE 65 HE2 0.06 0.04 -0.06 -0.04 7.38 7.38 2bbnA11 PHE 65 HZ 0.09 0.02 0.02 -0.04 7.32 7.41 2bbnA11 PRO 66 HA 0.15 0.10 0.40 -0.51 4.44 4.58 2bbnA11 PRO 66 HB2 0.07 0.06 0.02 -0.04 2.28 2.38 2bbnA11 PRO 66 HB3 0.07 0.09 0.13 -0.04 2.02 2.27 2bbnA11 PRO 66 HG2 0.06 0.04 0.13 -0.04 2.03 2.22 2bbnA11 PRO 66 HG3 0.07 0.13 0.12 -0.04 2.03 2.31 2bbnA11 PRO 66 HD2 0.12 -0.13 0.29 -0.04 3.68 3.91 2bbnA11 PRO 66 HD3 0.18 0.23 0.24 -0.04 3.65 4.25 2bbnA11 GLU 67 H 0.11 0.06 -0.26 -0.55 8.60 7.95 2bbnA11 GLU 67 HA 0.07 0.11 0.37 -0.75 4.29 4.09 2bbnA11 GLU 67 HB2 0.09 -0.13 -0.00 -0.04 2.09 2.00 2bbnA11 GLU 67 HB3 0.07 0.13 -0.03 -0.04 1.99 2.12 2bbnA11 GLU 67 HG2 0.04 0.09 0.06 -0.04 2.34 2.49 2bbnA11 GLU 67 HG3 0.05 -0.05 0.04 -0.04 2.34 2.34 2bbnA11 PHE 68 H 0.26 0.09 -0.50 -0.55 8.34 7.64 2bbnA11 PHE 68 HA 0.06 0.04 0.32 -0.75 4.62 4.29 2bbnA11 PHE 68 HB2 0.18 0.19 0.15 -0.04 3.15 3.63 2bbnA11 PHE 68 HB3 0.26 0.08 0.13 -0.04 3.06 3.50 2bbnA11 PHE 68 HD2 0.10 -0.03 -0.04 -0.04 7.28 7.28 2bbnA11 PHE 68 HE2 -0.57 -0.01 -0.02 -0.04 7.38 6.75 2bbnA11 PHE 68 HZ -0.43 0.01 -0.03 -0.04 7.32 6.83 2bbnA11 LEU 69 H 0.31 0.41 -0.27 -0.55 8.37 8.27 2bbnA11 LEU 69 HA 0.29 0.06 0.42 -0.75 4.35 4.36 2bbnA11 LEU 69 HB2 0.18 0.10 0.21 -0.04 1.64 2.09 2bbnA11 LEU 69 HB3 0.09 -0.00 0.01 -0.04 1.64 1.70 2bbnA11 LEU 69 HG 0.44 0.02 -0.01 -0.04 1.64 2.06 2bbnA11 LEU 69 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.99 2bbnA11 LEU 69 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 2bbnA11 THR 70 H 0.08 0.47 0.08 -0.55 8.28 8.37 2bbnA11 THR 70 HA 0.02 -0.00 0.33 -0.75 4.39 3.99 2bbnA11 THR 70 HB 0.04 0.02 0.14 -0.04 4.32 4.49 2bbnA11 THR 70 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 2bbnA11 MET 71 H 0.01 0.41 -0.66 -0.55 8.47 7.68 2bbnA11 MET 71 HA -0.02 0.02 0.43 -0.75 4.52 4.19 2bbnA11 MET 71 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2bbnA11 MET 71 HB3 -0.14 0.14 0.14 -0.04 2.03 2.13 2bbnA11 MET 71 HG2 -0.13 -0.00 -0.17 -0.04 2.63 2.28 2bbnA11 MET 71 HG3 -0.04 -0.00 0.07 -0.04 2.56 2.54 2bbnA11 MET 71 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.00 2bbnA11 MET 72 H -0.10 0.48 -0.10 -0.55 8.47 8.20 2bbnA11 MET 72 HA -0.08 0.13 0.74 -0.75 4.52 4.56 2bbnA11 MET 72 HB2 -0.35 0.03 0.11 -0.04 2.15 1.90 2bbnA11 MET 72 HB3 0.05 -0.01 0.05 -0.04 2.03 2.07 2bbnA11 MET 72 HG2 0.01 -0.01 0.12 -0.04 2.63 2.71 2bbnA11 MET 72 HG3 -0.10 -0.01 0.07 -0.04 2.56 2.48 2bbnA11 MET 72 HE3 -0.28 -0.00 -0.02 -0.04 2.10 1.76 2bbnA11 ALA 73 H 0.00 0.42 -0.17 -0.55 8.40 8.10 2bbnA11 ALA 73 HA 0.01 0.09 0.61 -0.75 4.34 4.29 2bbnA11 ALA 73 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 2bbnA11 ARG 74 H -0.01 0.24 -0.44 -0.55 8.46 7.70 2bbnA11 ARG 74 HA 0.00 -0.05 0.43 -0.75 4.34 3.96 2bbnA11 ARG 74 HB2 -0.00 0.19 0.17 -0.04 1.90 2.21 2bbnA11 ARG 74 HB3 -0.01 0.00 0.14 -0.04 1.80 1.90 2bbnA11 ARG 74 HG2 0.00 0.02 -0.16 -0.04 1.67 1.48 2bbnA11 ARG 74 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2bbnA11 ARG 74 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2bbnA11 ARG 74 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 2bbnA11 LYS 75 H 0.00 0.17 0.35 -0.55 8.42 8.38 2bbnA11 LYS 75 HA 0.00 0.15 0.75 -0.75 4.32 4.46 2bbnA11 LYS 75 HB2 0.00 -0.10 0.01 -0.04 1.87 1.74 2bbnA11 LYS 75 HB3 0.00 0.17 0.03 -0.04 1.79 1.96 2bbnA11 LYS 75 HG2 0.00 0.03 0.16 -0.04 1.46 1.61 2bbnA11 LYS 75 HG3 0.00 -0.22 -0.23 -0.04 1.46 0.97 2bbnA11 LYS 75 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2bbnA11 LYS 75 HD3 0.00 0.08 0.07 -0.04 1.68 1.79 2bbnA11 LYS 75 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 2bbnA11 LYS 75 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2bbnA11 MET 76 H 0.00 0.14 -0.07 -0.55 8.47 8.00 2bbnA11 MET 76 HA 0.00 0.19 0.79 -0.75 4.52 4.75 2bbnA11 MET 76 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 2bbnA11 MET 76 HB3 0.00 0.04 0.11 -0.04 2.03 2.14 2bbnA11 MET 76 HG2 0.00 -0.00 -0.04 -0.04 2.63 2.55 2bbnA11 MET 76 HG3 0.00 0.07 -0.22 -0.04 2.56 2.38 2bbnA11 MET 76 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2bbnA11 LYS 77 H 0.00 0.19 -0.28 -0.55 8.42 7.78 2bbnA11 LYS 77 HA 0.00 -0.07 0.33 -0.75 4.32 3.84 2bbnA11 LYS 77 HB2 0.00 0.04 -0.30 -0.04 1.87 1.57 2bbnA11 LYS 77 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 2bbnA11 LYS 77 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2bbnA11 LYS 77 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2bbnA11 LYS 77 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2bbnA11 LYS 77 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2bbnA11 LYS 77 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2bbnA11 LYS 77 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2bbnA11 ASP 78 H 0.00 0.00 -0.03 -0.55 8.40 7.83 2bbnA11 ASP 78 HA 0.00 -0.06 0.39 -0.75 4.63 4.21 2bbnA11 ASP 78 HB2 0.00 -0.09 -0.11 -0.04 2.71 2.48 2bbnA11 ASP 78 HB3 0.00 0.20 0.15 -0.04 2.70 3.02 2bbnA11 THR 79 H 0.01 0.04 0.07 -0.55 8.28 7.85 2bbnA11 THR 79 HA 0.01 0.28 0.83 -0.75 4.39 4.76 2bbnA11 THR 79 HB 0.01 -0.13 0.15 -0.04 4.32 4.31 2bbnA11 THR 79 HG23 0.01 0.09 -0.19 -0.04 1.22 1.08 2bbnA11 ASP 80 H 0.01 -0.16 0.24 -0.55 8.40 7.94 2bbnA11 ASP 80 HA 0.01 0.15 0.48 -0.75 4.63 4.52 2bbnA11 ASP 80 HB2 0.01 0.14 -0.34 -0.04 2.71 2.47 2bbnA11 ASP 80 HB3 0.01 -0.03 -0.09 -0.04 2.70 2.56 2bbnA11 SER 81 H 0.01 -0.21 0.22 -0.55 8.46 7.94 2bbnA11 SER 81 HA 0.02 0.03 0.51 -0.75 4.49 4.30 2bbnA11 SER 81 HB2 0.01 0.08 0.17 -0.04 3.95 4.17 2bbnA11 SER 81 HB3 0.01 0.04 0.22 -0.04 3.93 4.17 2bbnA11 GLU 82 H 0.03 0.18 0.29 -0.55 8.60 8.55 2bbnA11 GLU 82 HA 0.05 0.19 0.85 -0.75 4.29 4.63 2bbnA11 GLU 82 HB2 0.08 -0.03 0.12 -0.04 2.09 2.22 2bbnA11 GLU 82 HB3 0.05 0.17 -0.04 -0.04 1.99 2.13 2bbnA11 GLU 82 HG2 0.05 -0.05 0.01 -0.04 2.34 2.30 2bbnA11 GLU 82 HG3 0.09 -0.05 -0.17 -0.04 2.34 2.17 2bbnA11 GLU 83 H 0.03 0.09 0.04 -0.55 8.60 8.22 2bbnA11 GLU 83 HA 0.03 0.09 0.38 -0.75 4.29 4.04 2bbnA11 GLU 83 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2bbnA11 GLU 83 HB3 0.02 0.09 -0.03 -0.04 1.99 2.02 2bbnA11 GLU 83 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2bbnA11 GLU 83 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 2bbnA11 GLU 84 H 0.04 0.04 -0.56 -0.55 8.60 7.57 2bbnA11 GLU 84 HA 0.04 0.13 0.46 -0.75 4.29 4.17 2bbnA11 GLU 84 HB2 0.04 -0.04 0.07 -0.04 2.09 2.11 2bbnA11 GLU 84 HB3 0.04 0.08 -0.04 -0.04 1.99 2.02 2bbnA11 GLU 84 HG2 0.02 0.08 -0.02 -0.04 2.34 2.37 2bbnA11 GLU 84 HG3 0.02 -0.08 -0.08 -0.04 2.34 2.16 2bbnA11 ILE 85 H 0.06 0.10 -0.04 -0.55 8.25 7.82 2bbnA11 ILE 85 HA 0.10 0.05 0.32 -0.75 4.18 3.89 2bbnA11 ILE 85 HB 0.08 0.02 0.14 -0.04 1.89 2.10 2bbnA11 ILE 85 HG12 0.07 0.06 0.03 -0.04 1.49 1.60 2bbnA11 ILE 85 HG13 0.10 0.02 0.05 -0.04 1.21 1.34 2bbnA11 ILE 85 HG23 0.11 0.00 -0.13 -0.04 0.93 0.87 2bbnA11 ILE 85 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 2bbnA11 ARG 86 H 0.10 0.44 -0.62 -0.55 8.46 7.82 2bbnA11 ARG 86 HA 0.22 -0.00 0.39 -0.75 4.34 4.19 2bbnA11 ARG 86 HB2 0.09 0.02 0.02 -0.04 1.90 1.98 2bbnA11 ARG 86 HB3 0.06 0.11 0.12 -0.04 1.80 2.05 2bbnA11 ARG 86 HG2 0.06 0.01 -0.19 -0.04 1.67 1.51 2bbnA11 ARG 86 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 2bbnA11 ARG 86 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.05 2bbnA11 ARG 86 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2bbnA11 GLU 87 H 0.06 0.49 0.04 -0.55 8.60 8.65 2bbnA11 GLU 87 HA 0.03 0.01 0.36 -0.75 4.29 3.93 2bbnA11 GLU 87 HB2 0.04 0.12 0.28 -0.04 2.09 2.48 2bbnA11 GLU 87 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.94 2bbnA11 GLU 87 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2bbnA11 GLU 87 HG3 0.01 0.01 0.06 -0.04 2.34 2.39 2bbnA11 ALA 88 H 0.09 0.48 -0.45 -0.55 8.40 7.98 2bbnA11 ALA 88 HA 0.10 0.04 0.39 -0.75 4.34 4.11 2bbnA11 ALA 88 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 2bbnA11 PHE 89 H 0.17 0.54 -0.02 -0.55 8.34 8.48 2bbnA11 PHE 89 HA -0.17 -0.06 0.36 -0.75 4.62 4.00 2bbnA11 PHE 89 HB2 -0.38 0.02 0.12 -0.04 3.15 2.87 2bbnA11 PHE 89 HB3 -0.03 0.13 0.14 -0.04 3.06 3.26 2bbnA11 PHE 89 HD2 -0.49 0.05 -0.08 -0.04 7.28 6.72 2bbnA11 PHE 89 HE2 -0.13 -0.02 -0.13 -0.04 7.38 7.06 2bbnA11 PHE 89 HZ -0.05 -0.01 -0.25 -0.04 7.32 6.97 2bbnA11 ARG 90 H 0.07 0.60 -0.42 -0.55 8.46 8.17 2bbnA11 ARG 90 HA -0.19 -0.10 0.35 -0.75 4.34 3.66 2bbnA11 ARG 90 HB2 0.01 -0.09 0.02 -0.04 1.90 1.80 2bbnA11 ARG 90 HB3 -0.02 0.17 0.08 -0.04 1.80 1.99 2bbnA11 ARG 90 HG2 -0.07 0.15 0.02 -0.04 1.67 1.73 2bbnA11 ARG 90 HG3 -0.05 -0.11 0.03 -0.04 1.67 1.49 2bbnA11 ARG 90 HD2 -0.01 -0.09 -0.00 -0.04 3.22 3.08 2bbnA11 ARG 90 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 2bbnA11 VAL 91 H -0.00 0.41 -0.22 -0.55 8.24 7.87 2bbnA11 VAL 91 HA -0.07 0.09 0.36 -0.75 4.13 3.75 2bbnA11 VAL 91 HB -0.05 0.05 0.18 -0.04 2.12 2.25 2bbnA11 VAL 91 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 2bbnA11 VAL 91 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.87 2bbnA11 PHE 92 H 0.12 0.44 -0.10 -0.55 8.34 8.25 2bbnA11 PHE 92 HA -0.07 -0.02 0.28 -0.75 4.62 4.06 2bbnA11 PHE 92 HB2 -0.26 0.15 0.11 -0.04 3.15 3.11 2bbnA11 PHE 92 HB3 -0.13 -0.15 -0.09 -0.04 3.06 2.66 2bbnA11 PHE 92 HD2 0.01 0.06 -0.08 -0.04 7.28 7.23 2bbnA11 PHE 92 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 2bbnA11 PHE 92 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.29 2bbnA11 ASP 93 H -0.23 0.42 -0.42 -0.55 8.40 7.63 2bbnA11 ASP 93 HA -0.09 -0.14 0.51 -0.75 4.63 4.15 2bbnA11 ASP 93 HB2 -0.44 -0.04 -0.01 -0.04 2.71 2.18 2bbnA11 ASP 93 HB3 -0.28 0.26 0.05 -0.04 2.70 2.69 2bbnA11 LYS 94 H -0.05 0.01 0.20 -0.55 8.42 8.02 2bbnA11 LYS 94 HA -0.06 0.22 0.34 -0.75 4.32 4.06 2bbnA11 LYS 94 HB2 -0.04 -0.19 0.23 -0.04 1.87 1.84 2bbnA11 LYS 94 HB3 -0.04 0.01 0.07 -0.04 1.79 1.80 2bbnA11 LYS 94 HG2 -0.04 0.13 0.10 -0.04 1.46 1.60 2bbnA11 LYS 94 HG3 -0.04 -0.10 0.08 -0.04 1.46 1.36 2bbnA11 LYS 94 HD2 -0.04 -0.07 0.01 -0.04 1.69 1.55 2bbnA11 LYS 94 HD3 -0.04 0.12 0.05 -0.04 1.68 1.76 2bbnA11 LYS 94 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2bbnA11 LYS 94 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 2bbnA11 ASP 95 H -0.04 -0.10 -0.01 -0.55 8.40 7.70 2bbnA11 ASP 95 HA -0.04 0.17 0.54 -0.75 4.63 4.55 2bbnA11 ASP 95 HB2 -0.03 0.06 -0.02 -0.04 2.71 2.68 2bbnA11 ASP 95 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 2bbnA11 GLY 96 H -0.06 -0.23 0.01 -0.55 8.43 7.60 2bbnA11 GLY 96 HA2 -0.14 0.07 0.22 -0.51 4.01 3.64 2bbnA11 GLY 96 HA3 -0.08 0.28 0.77 -0.51 4.01 4.47 2bbnA11 ASN 97 H -0.08 -0.04 0.16 -0.55 8.53 8.03 2bbnA11 ASN 97 HA -0.05 0.20 0.53 -0.75 4.76 4.69 2bbnA11 ASN 97 HB2 0.17 0.04 -0.00 -0.04 2.88 3.05 2bbnA11 ASN 97 HB3 0.06 0.06 0.10 -0.04 2.79 2.97 2bbnA11 ASN 97 HD21 0.17 0.05 0.08 -0.04 7.03 7.29 2bbnA11 ASN 97 HD22 0.04 0.05 0.14 -0.04 7.74 7.93 2bbnA11 GLY 98 H -0.22 -0.00 -0.16 -0.55 8.43 7.50 2bbnA11 GLY 98 HA2 -0.12 0.03 0.20 -0.51 4.01 3.62 2bbnA11 GLY 98 HA3 -0.55 0.18 0.62 -0.51 4.01 3.75 2bbnA11 PHE 99 H -0.13 -0.02 -0.11 -0.55 8.34 7.53 2bbnA11 PHE 99 HA 0.12 0.44 0.86 -0.75 4.62 5.28 2bbnA11 PHE 99 HB2 0.04 -0.08 -0.03 -0.04 3.15 3.04 2bbnA11 PHE 99 HB3 0.05 0.02 -0.07 -0.04 3.06 3.02 2bbnA11 PHE 99 HD2 0.06 -0.03 -0.08 -0.04 7.28 7.18 2bbnA11 PHE 99 HE2 0.04 -0.06 -0.01 -0.04 7.38 7.32 2bbnA11 PHE 99 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 2bbnA11 ILE 100 H 0.22 0.43 0.19 -0.55 8.25 8.55 2bbnA11 ILE 100 HA 0.09 0.05 0.66 -0.75 4.18 4.23 2bbnA11 ILE 100 HB 0.13 -0.09 0.10 -0.04 1.89 2.00 2bbnA11 ILE 100 HG12 0.07 0.04 -0.12 -0.04 1.49 1.43 2bbnA11 ILE 100 HG13 0.20 0.03 -0.06 -0.04 1.21 1.34 2bbnA11 ILE 100 HG23 0.12 0.00 -0.01 -0.04 0.93 1.00 2bbnA11 ILE 100 HD13 0.15 0.02 -0.07 -0.04 0.88 0.93 2bbnA11 SER 101 H 0.08 0.09 0.25 -0.55 8.46 8.33 2bbnA11 SER 101 HA 0.07 0.31 0.90 -0.75 4.49 5.01 2bbnA11 SER 101 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 2bbnA11 SER 101 HB3 0.06 0.15 0.02 -0.04 3.93 4.12 2bbnA11 ALA 102 H 0.04 0.24 0.17 -0.55 8.40 8.31 2bbnA11 ALA 102 HA 0.05 0.10 0.40 -0.75 4.34 4.14 2bbnA11 ALA 102 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2bbnA11 ALA 103 H 0.04 0.05 -0.08 -0.55 8.40 7.86 2bbnA11 ALA 103 HA 0.05 0.14 0.41 -0.75 4.34 4.19 2bbnA11 ALA 103 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 2bbnA11 GLU 104 H 0.04 -0.02 -0.14 -0.55 8.60 7.94 2bbnA11 GLU 104 HA 0.02 0.10 0.37 -0.75 4.29 4.03 2bbnA11 GLU 104 HB2 0.05 -0.12 0.23 -0.04 2.09 2.21 2bbnA11 GLU 104 HB3 0.04 0.16 0.12 -0.04 1.99 2.27 2bbnA11 GLU 104 HG2 -0.00 0.08 0.13 -0.04 2.34 2.51 2bbnA11 GLU 104 HG3 0.02 -0.06 0.13 -0.04 2.34 2.39 2bbnA11 LEU 105 H 0.07 0.21 -0.05 -0.55 8.37 8.06 2bbnA11 LEU 105 HA 0.08 0.09 0.33 -0.75 4.35 4.11 2bbnA11 LEU 105 HB2 0.11 0.03 0.11 -0.04 1.64 1.85 2bbnA11 LEU 105 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 2bbnA11 LEU 105 HG 0.12 0.01 -0.07 -0.04 1.64 1.67 2bbnA11 LEU 105 HD13 0.29 0.01 -0.03 -0.04 0.93 1.17 2bbnA11 LEU 105 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 2bbnA11 ARG 106 H 0.06 0.33 -0.29 -0.55 8.46 8.01 2bbnA11 ARG 106 HA 0.03 -0.06 0.37 -0.75 4.34 3.93 2bbnA11 ARG 106 HB2 0.05 0.12 0.25 -0.04 1.90 2.27 2bbnA11 ARG 106 HB3 0.07 0.14 0.16 -0.04 1.80 2.13 2bbnA11 ARG 106 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2bbnA11 ARG 106 HG3 0.02 0.02 0.18 -0.04 1.67 1.84 2bbnA11 ARG 106 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 2bbnA11 ARG 106 HD3 0.03 -0.07 0.05 -0.04 3.22 3.19 2bbnA11 HIS 107 H 0.13 0.65 -0.37 -0.55 8.41 8.28 2bbnA11 HIS 107 HA -0.01 0.02 0.65 -0.75 4.63 4.54 2bbnA11 HIS 107 HB2 -0.00 0.10 0.21 -0.04 3.26 3.53 2bbnA11 HIS 107 HB3 -0.02 0.02 0.03 -0.04 3.20 3.19 2bbnA11 HIS 107 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 2bbnA11 HIS 107 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2bbnA11 VAL 108 H 0.07 0.39 0.13 -0.55 8.24 8.28 2bbnA11 VAL 108 HA -0.02 0.12 0.41 -0.75 4.13 3.88 2bbnA11 VAL 108 HB -0.03 -0.06 0.02 -0.04 2.12 2.01 2bbnA11 VAL 108 HG13 -0.16 0.01 0.03 -0.04 0.97 0.81 2bbnA11 VAL 108 HG23 0.00 0.06 -0.02 -0.04 0.95 0.95 2bbnA11 MET 109 H -0.00 0.30 -0.69 -0.55 8.47 7.53 2bbnA11 MET 109 HA -0.02 0.14 0.63 -0.75 4.52 4.51 2bbnA11 MET 109 HB2 0.02 0.12 -0.09 -0.04 2.15 2.16 2bbnA11 MET 109 HB3 -0.00 -0.04 -0.08 -0.04 2.03 1.87 2bbnA11 MET 109 HG2 0.03 -0.08 -0.09 -0.04 2.63 2.44 2bbnA11 MET 109 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.42 2bbnA11 MET 109 HE3 0.09 -0.02 -0.08 -0.04 2.10 2.04 2bbnA11 THR 110 H -0.05 0.44 0.05 -0.55 8.28 8.17 2bbnA11 THR 110 HA -0.05 0.12 0.42 -0.75 4.39 4.13 2bbnA11 THR 110 HB -0.07 -0.06 0.17 -0.04 4.32 4.32 2bbnA11 THR 110 HG23 -0.21 0.01 0.17 -0.04 1.22 1.16 2bbnA11 ASN 111 H -0.08 0.33 -0.39 -0.55 8.53 7.84 2bbnA11 ASN 111 HA -0.06 0.09 0.61 -0.75 4.76 4.64 2bbnA11 ASN 111 HB2 -0.05 0.21 0.11 -0.04 2.88 3.12 2bbnA11 ASN 111 HB3 -0.04 0.03 0.19 -0.04 2.79 2.92 2bbnA11 ASN 111 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.93 2bbnA11 ASN 111 HD22 0.01 0.05 0.05 -0.04 7.74 7.80 2bbnA11 LEU 112 H -0.06 0.33 -0.90 -0.55 8.37 7.20 2bbnA11 LEU 112 HA -0.09 0.17 0.78 -0.75 4.35 4.46 2bbnA11 LEU 112 HB2 -0.08 0.27 0.05 -0.04 1.64 1.84 2bbnA11 LEU 112 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2bbnA11 LEU 112 HG -0.13 -0.01 0.18 -0.04 1.64 1.63 2bbnA11 LEU 112 HD13 -0.14 0.01 0.00 -0.04 0.93 0.76 2bbnA11 LEU 112 HD23 -0.07 -0.05 -0.02 -0.04 0.89 0.71 2bbnA11 GLY 113 H -0.05 0.26 -0.20 -0.55 8.43 7.89 2bbnA11 GLY 113 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.78 2bbnA11 GLY 113 HA3 -0.05 0.16 0.87 -0.51 4.01 4.49 2bbnA11 GLU 114 H -0.03 0.13 -0.16 -0.55 8.60 7.99 2bbnA11 GLU 114 HA -0.01 0.08 0.37 -0.75 4.29 3.97 2bbnA11 GLU 114 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.05 2bbnA11 GLU 114 HB3 -0.00 -0.21 0.10 -0.04 1.99 1.83 2bbnA11 GLU 114 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 2bbnA11 GLU 114 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 2bbnA11 LYS 115 H -0.01 0.10 -0.03 -0.55 8.42 7.93 2bbnA11 LYS 115 HA -0.02 0.13 0.52 -0.75 4.32 4.19 2bbnA11 LYS 115 HB2 -0.02 0.18 -0.25 -0.04 1.87 1.75 2bbnA11 LYS 115 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.86 2bbnA11 LYS 115 HG2 -0.02 -0.11 -0.00 -0.04 1.46 1.29 2bbnA11 LYS 115 HG3 -0.03 0.14 0.13 -0.04 1.46 1.65 2bbnA11 LYS 115 HD2 -0.02 0.06 0.04 -0.04 1.69 1.72 2bbnA11 LYS 115 HD3 -0.01 -0.09 0.05 -0.04 1.68 1.58 2bbnA11 LYS 115 HE2 -0.03 0.07 0.04 -0.04 2.99 3.03 2bbnA11 LYS 115 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 2bbnA11 LEU 116 H -0.00 0.23 -0.11 -0.55 8.37 7.94 2bbnA11 LEU 116 HA 0.00 0.16 0.63 -0.75 4.35 4.39 2bbnA11 LEU 116 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 2bbnA11 LEU 116 HB3 0.01 -0.07 0.08 -0.04 1.64 1.62 2bbnA11 LEU 116 HG 0.01 -0.01 -0.09 -0.04 1.64 1.50 2bbnA11 LEU 116 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 2bbnA11 LEU 116 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2bbnA11 THR 117 H -0.00 0.46 -0.27 -0.55 8.28 7.92 2bbnA11 THR 117 HA -0.00 0.10 0.30 -0.75 4.39 4.03 2bbnA11 THR 117 HB 0.00 -0.03 0.17 -0.04 4.32 4.43 2bbnA11 THR 117 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 2bbnA11 ASP 118 H 0.01 -0.12 0.22 -0.55 8.40 7.96 2bbnA11 ASP 118 HA 0.02 0.17 0.64 -0.75 4.63 4.70 2bbnA11 ASP 118 HB2 0.01 0.15 0.10 -0.04 2.71 2.93 2bbnA11 ASP 118 HB3 0.01 -0.05 -0.13 -0.04 2.70 2.49 2bbnA11 GLU 119 H 0.01 0.11 0.20 -0.55 8.60 8.37 2bbnA11 GLU 119 HA 0.01 0.09 0.38 -0.75 4.29 4.01 2bbnA11 GLU 119 HB2 0.01 0.09 -0.05 -0.04 2.09 2.10 2bbnA11 GLU 119 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 2bbnA11 GLU 119 HG2 0.01 0.02 0.16 -0.04 2.34 2.49 2bbnA11 GLU 119 HG3 0.01 -0.22 0.14 -0.04 2.34 2.22 2bbnA11 GLU 120 H 0.01 -0.01 -0.35 -0.55 8.60 7.71 2bbnA11 GLU 120 HA 0.02 0.09 0.32 -0.75 4.29 3.96 2bbnA11 GLU 120 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 2bbnA11 GLU 120 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 2bbnA11 GLU 120 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2bbnA11 GLU 120 HG3 0.01 -0.11 -0.06 -0.04 2.34 2.14 2bbnA11 VAL 121 H 0.02 0.18 -0.13 -0.55 8.24 7.77 2bbnA11 VAL 121 HA 0.04 0.04 0.33 -0.75 4.13 3.78 2bbnA11 VAL 121 HB 0.03 0.10 0.18 -0.04 2.12 2.40 2bbnA11 VAL 121 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 2bbnA11 VAL 121 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 2bbnA11 ASP 122 H 0.03 0.48 -0.09 -0.55 8.40 8.26 2bbnA11 ASP 122 HA 0.03 -0.05 0.34 -0.75 4.63 4.20 2bbnA11 ASP 122 HB2 0.02 0.10 0.13 -0.04 2.71 2.91 2bbnA11 ASP 122 HB3 0.02 0.00 -0.00 -0.04 2.70 2.68 2bbnA11 GLU 123 H 0.02 0.59 -0.30 -0.55 8.60 8.36 2bbnA11 GLU 123 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 2bbnA11 GLU 123 HB2 0.01 0.19 0.19 -0.04 2.09 2.45 2bbnA11 GLU 123 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2bbnA11 GLU 123 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2bbnA11 GLU 123 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 2bbnA11 MET 124 H 0.02 0.52 -0.12 -0.55 8.47 8.34 2bbnA11 MET 124 HA 0.01 0.04 0.47 -0.75 4.52 4.29 2bbnA11 MET 124 HB2 0.03 0.03 0.19 -0.04 2.15 2.37 2bbnA11 MET 124 HB3 0.02 -0.05 -0.03 -0.04 2.03 1.94 2bbnA11 MET 124 HG2 0.02 -0.02 -0.04 -0.04 2.63 2.55 2bbnA11 MET 124 HG3 0.02 0.19 -0.03 -0.04 2.56 2.70 2bbnA11 MET 124 HE3 0.04 0.00 -0.07 -0.04 2.10 2.03 2bbnA11 ILE 125 H 0.03 0.70 -0.01 -0.55 8.25 8.42 2bbnA11 ILE 125 HA 0.04 0.00 0.30 -0.75 4.18 3.77 2bbnA11 ILE 125 HB 0.04 0.08 0.02 -0.04 1.89 1.98 2bbnA11 ILE 125 HG12 0.05 -0.03 -0.08 -0.04 1.49 1.39 2bbnA11 ILE 125 HG13 0.04 0.12 -0.24 -0.04 1.21 1.10 2bbnA11 ILE 125 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.72 2bbnA11 ILE 125 HD13 0.06 -0.03 -0.24 -0.04 0.88 0.63 2bbnA11 ARG 126 H 0.02 0.50 -0.21 -0.55 8.46 8.22 2bbnA11 ARG 126 HA 0.02 -0.05 0.31 -0.75 4.34 3.86 2bbnA11 ARG 126 HB2 0.01 0.09 0.12 -0.04 1.90 2.09 2bbnA11 ARG 126 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 2bbnA11 ARG 126 HG2 0.02 -0.10 0.09 -0.04 1.67 1.64 2bbnA11 ARG 126 HG3 0.01 0.06 0.03 -0.04 1.67 1.73 2bbnA11 ARG 126 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 2bbnA11 ARG 126 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 2bbnA11 GLU 127 H 0.01 0.40 -0.24 -0.55 8.60 8.23 2bbnA11 GLU 127 HA 0.00 0.05 0.34 -0.75 4.29 3.93 2bbnA11 GLU 127 HB2 0.00 -0.06 0.06 -0.04 2.09 2.05 2bbnA11 GLU 127 HB3 0.01 0.17 0.17 -0.04 1.99 2.30 2bbnA11 GLU 127 HG2 -0.00 0.16 -0.12 -0.04 2.34 2.34 2bbnA11 GLU 127 HG3 -0.01 -0.05 -0.33 -0.04 2.34 1.91 2bbnA11 ALA 128 H 0.01 0.47 -0.41 -0.55 8.40 7.92 2bbnA11 ALA 128 HA -0.02 -0.02 0.31 -0.75 4.34 3.85 2bbnA11 ALA 128 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2bbnA11 ASP 129 H 0.01 0.50 -0.62 -0.55 8.40 7.75 2bbnA11 ASP 129 HA 0.01 -0.02 0.78 -0.75 4.63 4.65 2bbnA11 ASP 129 HB2 0.01 0.27 0.18 -0.04 2.71 3.13 2bbnA11 ASP 129 HB3 0.02 -0.36 0.10 -0.04 2.70 2.42 2bbnA11 ILE 130 H -0.00 0.17 0.16 -0.55 8.25 8.03 2bbnA11 ILE 130 HA -0.00 0.20 0.47 -0.75 4.18 4.10 2bbnA11 ILE 130 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 2bbnA11 ILE 130 HG12 -0.02 0.04 0.06 -0.04 1.49 1.54 2bbnA11 ILE 130 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 2bbnA11 ILE 130 HG23 -0.01 0.00 0.07 -0.04 0.93 0.96 2bbnA11 ILE 130 HD13 -0.01 0.06 -0.10 -0.04 0.88 0.78 2bbnA11 ASP 131 H 0.01 -0.12 -0.33 -0.55 8.40 7.40 2bbnA11 ASP 131 HA 0.00 0.20 0.66 -0.75 4.63 4.74 2bbnA11 ASP 131 HB2 0.01 0.03 0.02 -0.04 2.71 2.72 2bbnA11 ASP 131 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 2bbnA11 GLY 132 H 0.01 -0.14 0.06 -0.55 8.43 7.81 2bbnA11 GLY 132 HA2 0.00 0.10 0.20 -0.51 4.01 3.80 2bbnA11 GLY 132 HA3 0.00 0.20 0.64 -0.51 4.01 4.35 2bbnA11 ASP 133 H 0.01 -0.05 0.16 -0.55 8.40 7.97 2bbnA11 ASP 133 HA -0.01 0.26 0.85 -0.75 4.63 4.98 2bbnA11 ASP 133 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 2bbnA11 ASP 133 HB3 -0.01 0.07 0.07 -0.04 2.70 2.80 2bbnA11 GLY 134 H 0.02 -0.01 0.19 -0.55 8.43 8.08 2bbnA11 GLY 134 HA2 0.02 0.05 0.23 -0.51 4.01 3.79 2bbnA11 GLY 134 HA3 0.01 0.24 0.84 -0.51 4.01 4.59 2bbnA11 GLN 135 H 0.03 -0.06 0.15 -0.55 8.47 8.04 2bbnA11 GLN 135 HA 0.07 0.25 0.81 -0.75 4.36 4.75 2bbnA11 GLN 135 HB2 -0.01 -0.07 -0.09 -0.04 2.15 1.95 2bbnA11 GLN 135 HB3 0.11 0.03 -0.08 -0.04 2.02 2.05 2bbnA11 GLN 135 HG2 0.06 0.12 0.02 -0.04 2.40 2.56 2bbnA11 GLN 135 HG3 0.01 0.07 -0.44 -0.04 2.39 1.99 2bbnA11 GLN 135 HE21 0.04 -0.05 -0.10 -0.04 6.97 6.81 2bbnA11 GLN 135 HE22 -0.03 0.00 -0.08 -0.04 7.69 7.54 2bbnA11 VAL 136 H 0.14 0.29 0.21 -0.55 8.24 8.33 2bbnA11 VAL 136 HA 0.12 0.12 0.70 -0.75 4.13 4.31 2bbnA11 VAL 136 HB 0.20 -0.07 0.04 -0.04 2.12 2.24 2bbnA11 VAL 136 HG13 0.14 0.04 -0.03 -0.04 0.97 1.08 2bbnA11 VAL 136 HG23 0.10 0.04 -0.05 -0.04 0.95 1.00 2bbnA11 ASN 137 H 0.14 0.12 0.21 -0.55 8.53 8.46 2bbnA11 ASN 137 HA 0.26 0.42 0.88 -0.75 4.76 5.57 2bbnA11 ASN 137 HB2 0.34 0.18 0.16 -0.04 2.88 3.52 2bbnA11 ASN 137 HB3 0.23 0.04 -0.06 -0.04 2.79 2.96 2bbnA11 ASN 137 HD21 0.15 0.14 0.17 -0.04 7.03 7.46 2bbnA11 ASN 137 HD22 0.12 -0.20 0.13 -0.04 7.74 7.74 2bbnA11 TYR 138 H 0.12 0.29 0.18 -0.55 8.29 8.33 2bbnA11 TYR 138 HA -0.55 0.13 0.41 -0.75 4.56 3.79 2bbnA11 TYR 138 HB2 -0.19 0.09 0.18 -0.04 3.06 3.09 2bbnA11 TYR 138 HB3 -0.10 -0.06 0.16 -0.04 2.98 2.94 2bbnA11 TYR 138 HD2 -0.61 -0.00 -0.06 -0.04 7.15 6.43 2bbnA11 TYR 138 HE2 -0.16 0.03 -0.06 -0.04 6.85 6.63 2bbnA11 GLU 139 H 0.12 0.15 0.03 -0.55 8.60 8.36 2bbnA11 GLU 139 HA 0.01 0.11 0.37 -0.75 4.29 4.02 2bbnA11 GLU 139 HB2 0.06 -0.06 0.11 -0.04 2.09 2.16 2bbnA11 GLU 139 HB3 0.03 0.08 -0.02 -0.04 1.99 2.04 2bbnA11 GLU 139 HG2 0.05 0.06 0.07 -0.04 2.34 2.48 2bbnA11 GLU 139 HG3 0.10 -0.04 0.09 -0.04 2.34 2.45 2bbnA11 GLU 140 H 0.03 0.00 -0.46 -0.55 8.60 7.63 2bbnA11 GLU 140 HA -0.02 0.10 0.54 -0.75 4.29 4.15 2bbnA11 GLU 140 HB2 0.05 -0.16 0.18 -0.04 2.09 2.12 2bbnA11 GLU 140 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 2bbnA11 GLU 140 HG2 -0.01 0.12 0.18 -0.04 2.34 2.60 2bbnA11 GLU 140 HG3 0.01 -0.03 0.08 -0.04 2.34 2.37 2bbnA11 PHE 141 H -0.01 0.50 -0.03 -0.55 8.34 8.24 2bbnA11 PHE 141 HA -0.16 0.03 0.47 -0.75 4.62 4.20 2bbnA11 PHE 141 HB2 -0.28 0.01 0.06 -0.04 3.15 2.90 2bbnA11 PHE 141 HB3 -0.65 0.02 0.12 -0.04 3.06 2.51 2bbnA11 PHE 141 HD2 -0.26 -0.01 -0.17 -0.04 7.28 6.81 2bbnA11 PHE 141 HE2 -0.23 0.00 -0.04 -0.04 7.38 7.07 2bbnA11 PHE 141 HZ -0.14 0.02 -0.04 -0.04 7.32 7.12 2bbnA11 VAL 142 H -0.18 0.52 -0.28 -0.55 8.24 7.75 2bbnA11 VAL 142 HA -0.17 0.06 0.51 -0.75 4.13 3.78 2bbnA11 VAL 142 HB -0.16 0.06 0.12 -0.04 2.12 2.10 2bbnA11 VAL 142 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.76 2bbnA11 VAL 142 HG23 -0.49 -0.04 -0.09 -0.04 0.95 0.30 2bbnA11 THR 143 H -0.11 0.38 -0.04 -0.55 8.28 7.96 2bbnA11 THR 143 HA -0.07 0.25 0.39 -0.75 4.39 4.21 2bbnA11 THR 143 HB -0.06 0.04 0.23 -0.04 4.32 4.50 2bbnA11 THR 143 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.98 2bbnA11 MET 144 H -0.16 0.44 -0.20 -0.55 8.47 8.01 2bbnA11 MET 144 HA -0.11 0.04 0.37 -0.75 4.52 4.06 2bbnA11 MET 144 HB2 -0.26 0.15 0.19 -0.04 2.15 2.19 2bbnA11 MET 144 HB3 -0.28 -0.02 -0.05 -0.04 2.03 1.64 2bbnA11 MET 144 HG2 -0.11 -0.02 0.03 -0.04 2.63 2.49 2bbnA11 MET 144 HG3 -0.09 -0.01 0.06 -0.04 2.56 2.47 2bbnA11 MET 144 HE3 -0.15 -0.02 -0.04 -0.04 2.10 1.85 2bbnA11 MET 145 H -0.35 0.36 -0.23 -0.55 8.47 7.71 2bbnA11 MET 145 HA -0.17 0.03 0.45 -0.75 4.52 4.08 2bbnA11 MET 145 HB2 -0.25 0.12 0.11 -0.04 2.15 2.09 2bbnA11 MET 145 HB3 -0.13 -0.08 0.08 -0.04 2.03 1.86 2bbnA11 MET 145 HG2 -0.63 -0.06 0.03 -0.04 2.63 1.94 2bbnA11 MET 145 HG3 -0.36 -0.04 0.01 -0.04 2.56 2.13 2bbnA11 MET 145 HE3 -0.80 -0.02 -0.03 -0.04 2.10 1.21 2bbnA11 THR 146 H -0.13 0.23 -0.80 -0.55 8.28 7.03 2bbnA11 THR 146 HA -0.05 0.02 0.62 -0.75 4.39 4.23 2bbnA11 THR 146 HB -0.04 -0.12 0.10 -0.04 4.32 4.22 2bbnA11 THR 146 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.13 2bbnA11 SER 147 H -0.04 0.15 -0.06 -0.55 8.46 7.95 2bbnA11 SER 147 HA -0.04 0.11 0.88 -0.75 4.49 4.69 2bbnA11 SER 147 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.91 2bbnA11 SER 147 HB3 -0.05 0.27 0.10 -0.04 3.93 4.22 2bbnA11 LYS 148 H -0.02 0.31 -0.14 -0.55 8.42 8.01 2bbnA11 LYS 148 HA -0.01 0.19 0.52 -0.75 4.32 4.26 2bbnA11 LYS 148 HB2 -0.01 0.03 0.04 -0.04 1.87 1.88 2bbnA11 LYS 148 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 2bbnA11 LYS 148 HG2 -0.02 -0.04 -0.30 -0.04 1.46 1.07 2bbnA11 LYS 148 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.35 2bbnA11 LYS 148 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2bbnA11 LYS 148 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2bbnA11 LYS 148 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.88 2bbnA11 LYS 148 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89