============================================================================= 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 3.023 10.912 -2.039 -99.200 -91.000 PHE 16 1.000 9.231 6.508 5.088 -99.200 -91.000 PHE 19 1.000 4.635 -1.226 4.849 -99.200 -91.000 PHE 65 1.000 10.230 11.233 4.660 -99.200 -91.000 PHE 68 1.000 7.557 4.936 0.330 -99.200 -91.000 PHE 89 1.000 -10.407 -4.891 -6.756 -99.200 -91.000 PHE 92 1.000 -6.597 -2.593 0.253 -99.200 -91.000 PHE 99 1.000 -18.101 -9.308 -1.475 -99.200 -91.000 HIS 107 0.900 -8.977 -10.630 9.627 -99.200 -91.000 TYR 138 0.840 -11.001 -4.156 -10.845 -99.200 -91.000 PHE 141 1.000 -9.799 0.304 -5.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbnA19 ALA 1 HA -0.00 0.03 0.21 -0.75 4.34 3.83 2bbnA19 ALA 1 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2bbnA19 ASP 2 H -0.00 0.15 0.12 -0.55 8.40 8.12 2bbnA19 ASP 2 HA 0.00 0.21 0.72 -0.75 4.63 4.80 2bbnA19 ASP 2 HB2 0.00 0.00 -0.00 -0.04 2.71 2.67 2bbnA19 ASP 2 HB3 0.01 -0.04 0.16 -0.04 2.70 2.78 2bbnA19 GLN 3 H -0.00 0.23 0.08 -0.55 8.47 8.23 2bbnA19 GLN 3 HA -0.00 0.08 0.55 -0.75 4.36 4.23 2bbnA19 GLN 3 HB2 -0.00 0.07 0.11 -0.04 2.15 2.28 2bbnA19 GLN 3 HB3 -0.01 0.04 0.18 -0.04 2.02 2.19 2bbnA19 GLN 3 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 2bbnA19 GLN 3 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.26 2bbnA19 GLN 3 HE21 -0.00 -0.08 0.04 -0.04 6.97 6.88 2bbnA19 GLN 3 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 2bbnA19 LEU 4 H -0.00 0.06 -1.03 -0.55 8.37 6.85 2bbnA19 LEU 4 HA -0.00 0.23 0.73 -0.75 4.35 4.55 2bbnA19 LEU 4 HB2 -0.00 -0.03 -0.09 -0.04 1.64 1.47 2bbnA19 LEU 4 HB3 -0.00 0.03 0.09 -0.04 1.64 1.71 2bbnA19 LEU 4 HG -0.00 0.03 0.05 -0.04 1.64 1.68 2bbnA19 LEU 4 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2bbnA19 LEU 4 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2bbnA19 THR 5 H -0.00 0.13 -0.50 -0.55 8.28 7.35 2bbnA19 THR 5 HA -0.01 0.27 0.85 -0.75 4.39 4.75 2bbnA19 THR 5 HB -0.00 -0.19 0.14 -0.04 4.32 4.23 2bbnA19 THR 5 HG23 0.00 0.09 -0.15 -0.04 1.22 1.13 2bbnA19 GLU 6 H -0.01 0.18 0.13 -0.55 8.60 8.35 2bbnA19 GLU 6 HA -0.02 -0.05 0.30 -0.75 4.29 3.77 2bbnA19 GLU 6 HB2 -0.02 0.27 -0.09 -0.04 2.09 2.21 2bbnA19 GLU 6 HB3 -0.02 0.00 0.15 -0.04 1.99 2.09 2bbnA19 GLU 6 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 2bbnA19 GLU 6 HG3 -0.01 -0.17 -0.31 -0.04 2.34 1.81 2bbnA19 GLU 7 H -0.03 -0.08 -0.68 -0.55 8.60 7.27 2bbnA19 GLU 7 HA -0.05 0.26 0.63 -0.75 4.29 4.38 2bbnA19 GLU 7 HB2 -0.02 -0.09 0.09 -0.04 2.09 2.02 2bbnA19 GLU 7 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 2bbnA19 GLU 7 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2bbnA19 GLU 7 HG3 -0.02 0.16 -0.07 -0.04 2.34 2.36 2bbnA19 GLN 8 H -0.06 0.11 0.08 -0.55 8.47 8.06 2bbnA19 GLN 8 HA -0.31 0.17 0.46 -0.75 4.36 3.92 2bbnA19 GLN 8 HB2 0.04 -0.07 0.12 -0.04 2.15 2.20 2bbnA19 GLN 8 HB3 0.08 0.07 0.00 -0.04 2.02 2.13 2bbnA19 GLN 8 HG2 0.02 0.09 0.02 -0.04 2.40 2.48 2bbnA19 GLN 8 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.31 2bbnA19 GLN 8 HE21 0.04 -0.13 0.06 -0.04 6.97 6.90 2bbnA19 GLN 8 HE22 0.06 0.07 0.02 -0.04 7.69 7.79 2bbnA19 ILE 9 H -0.06 0.03 -0.12 -0.55 8.25 7.55 2bbnA19 ILE 9 HA 0.16 0.09 0.32 -0.75 4.18 4.00 2bbnA19 ILE 9 HB -0.00 -0.12 0.01 -0.04 1.89 1.74 2bbnA19 ILE 9 HG12 0.11 0.07 0.03 -0.04 1.49 1.66 2bbnA19 ILE 9 HG13 0.12 -0.03 0.04 -0.04 1.21 1.30 2bbnA19 ILE 9 HG23 0.06 0.03 -0.12 -0.04 0.93 0.85 2bbnA19 ILE 9 HD13 0.03 0.00 0.05 -0.04 0.88 0.92 2bbnA19 ALA 10 H -0.11 0.05 -0.74 -0.55 8.40 7.05 2bbnA19 ALA 10 HA -0.02 0.01 0.34 -0.75 4.34 3.91 2bbnA19 ALA 10 HB3 -0.05 0.07 0.07 -0.04 1.41 1.46 2bbnA19 GLU 11 H -0.30 0.35 -0.27 -0.55 8.60 7.83 2bbnA19 GLU 11 HA -0.10 0.03 0.36 -0.75 4.29 3.82 2bbnA19 GLU 11 HB2 -0.81 0.11 0.21 -0.04 2.09 1.56 2bbnA19 GLU 11 HB3 -0.16 -0.02 0.02 -0.04 1.99 1.78 2bbnA19 GLU 11 HG2 -0.17 0.11 0.14 -0.04 2.34 2.38 2bbnA19 GLU 11 HG3 -0.20 -0.07 0.04 -0.04 2.34 2.06 2bbnA19 PHE 12 H -0.99 0.42 -0.15 -0.55 8.34 7.07 2bbnA19 PHE 12 HA 0.09 0.02 0.40 -0.75 4.62 4.38 2bbnA19 PHE 12 HB2 0.06 0.04 0.06 -0.04 3.15 3.27 2bbnA19 PHE 12 HB3 0.13 -0.03 0.02 -0.04 3.06 3.14 2bbnA19 PHE 12 HD2 0.10 -0.03 -0.04 -0.04 7.28 7.27 2bbnA19 PHE 12 HE2 0.06 -0.04 -0.13 -0.04 7.38 7.23 2bbnA19 PHE 12 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 2bbnA19 LYS 13 H 0.11 0.54 -0.11 -0.55 8.42 8.41 2bbnA19 LYS 13 HA 0.13 -0.04 0.34 -0.75 4.32 4.00 2bbnA19 LYS 13 HB2 0.18 -0.01 0.09 -0.04 1.87 2.08 2bbnA19 LYS 13 HB3 0.08 0.11 0.15 -0.04 1.79 2.09 2bbnA19 LYS 13 HG2 0.12 0.03 -0.21 -0.04 1.46 1.36 2bbnA19 LYS 13 HG3 0.28 -0.05 0.02 -0.04 1.46 1.68 2bbnA19 LYS 13 HD2 0.12 -0.04 -0.02 -0.04 1.69 1.70 2bbnA19 LYS 13 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.66 2bbnA19 LYS 13 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2bbnA19 LYS 13 HE3 0.13 0.01 -0.05 -0.04 2.99 3.04 2bbnA19 GLU 14 H 0.04 0.73 -0.31 -0.55 8.60 8.52 2bbnA19 GLU 14 HA 0.06 0.01 0.39 -0.75 4.29 3.99 2bbnA19 GLU 14 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 2bbnA19 GLU 14 HB3 0.04 0.12 0.16 -0.04 1.99 2.27 2bbnA19 GLU 14 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 2bbnA19 GLU 14 HG3 0.04 -0.06 -0.05 -0.04 2.34 2.23 2bbnA19 ALA 15 H 0.10 0.55 -0.01 -0.55 8.40 8.49 2bbnA19 ALA 15 HA 0.11 -0.00 0.41 -0.75 4.34 4.10 2bbnA19 ALA 15 HB3 0.17 0.03 0.11 -0.04 1.41 1.68 2bbnA19 PHE 16 H 0.11 0.51 -0.58 -0.55 8.34 7.83 2bbnA19 PHE 16 HA -0.26 -0.07 0.45 -0.75 4.62 3.98 2bbnA19 PHE 16 HB2 -0.34 0.08 0.09 -0.04 3.15 2.94 2bbnA19 PHE 16 HB3 -0.19 0.06 -0.02 -0.04 3.06 2.87 2bbnA19 PHE 16 HD2 -0.72 0.01 -0.05 -0.04 7.28 6.48 2bbnA19 PHE 16 HE2 -0.45 0.02 -0.00 -0.04 7.38 6.91 2bbnA19 PHE 16 HZ -0.23 0.01 -0.03 -0.04 7.32 7.02 2bbnA19 SER 17 H 0.08 0.50 -0.22 -0.55 8.46 8.27 2bbnA19 SER 17 HA 0.01 0.07 0.65 -0.75 4.49 4.46 2bbnA19 SER 17 HB2 0.05 0.05 0.06 -0.04 3.95 4.06 2bbnA19 SER 17 HB3 0.04 -0.06 0.08 -0.04 3.93 3.94 2bbnA19 LEU 18 H 0.04 0.22 -0.32 -0.55 8.37 7.76 2bbnA19 LEU 18 HA -0.00 0.14 0.63 -0.75 4.35 4.37 2bbnA19 LEU 18 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.56 2bbnA19 LEU 18 HB3 0.05 -0.07 0.12 -0.04 1.64 1.70 2bbnA19 LEU 18 HG -0.06 -0.00 -0.33 -0.04 1.64 1.21 2bbnA19 LEU 18 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 2bbnA19 LEU 18 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2bbnA19 PHE 19 H 0.12 0.51 0.10 -0.55 8.34 8.50 2bbnA19 PHE 19 HA -0.04 0.05 0.34 -0.75 4.62 4.21 2bbnA19 PHE 19 HB2 -0.06 0.20 0.19 -0.04 3.15 3.45 2bbnA19 PHE 19 HB3 -0.17 -0.17 0.10 -0.04 3.06 2.78 2bbnA19 PHE 19 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.06 2bbnA19 PHE 19 HE2 0.00 0.04 -0.09 -0.04 7.38 7.29 2bbnA19 PHE 19 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 2bbnA19 ASP 20 H -0.02 0.21 -0.17 -0.55 8.40 7.87 2bbnA19 ASP 20 HA 0.02 -0.02 0.47 -0.75 4.63 4.34 2bbnA19 ASP 20 HB2 -0.28 -0.01 0.07 -0.04 2.71 2.44 2bbnA19 ASP 20 HB3 -0.22 0.31 0.25 -0.04 2.70 3.00 2bbnA19 LYS 21 H -0.00 0.36 0.30 -0.55 8.42 8.52 2bbnA19 LYS 21 HA -0.02 0.24 0.50 -0.75 4.32 4.28 2bbnA19 LYS 21 HB2 -0.02 -0.05 0.21 -0.04 1.87 1.97 2bbnA19 LYS 21 HB3 -0.04 0.21 0.10 -0.04 1.79 2.02 2bbnA19 LYS 21 HG2 -0.04 0.19 0.18 -0.04 1.46 1.74 2bbnA19 LYS 21 HG3 -0.02 -0.15 -0.05 -0.04 1.46 1.20 2bbnA19 LYS 21 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.57 2bbnA19 LYS 21 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 2bbnA19 LYS 21 HE2 -0.06 0.09 0.09 -0.04 2.99 3.06 2bbnA19 LYS 21 HE3 -0.07 0.01 0.06 -0.04 2.99 2.94 2bbnA19 ASP 22 H -0.02 -0.11 -0.61 -0.55 8.40 7.10 2bbnA19 ASP 22 HA -0.01 0.22 0.70 -0.75 4.63 4.78 2bbnA19 ASP 22 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 2bbnA19 ASP 22 HB3 -0.01 0.06 0.04 -0.04 2.70 2.76 2bbnA19 GLY 23 H -0.02 -0.28 0.14 -0.55 8.43 7.72 2bbnA19 GLY 23 HA2 -0.01 0.12 0.22 -0.51 4.01 3.83 2bbnA19 GLY 23 HA3 -0.00 0.18 0.60 -0.51 4.01 4.28 2bbnA19 ASP 24 H -0.03 -0.28 0.24 -0.55 8.40 7.78 2bbnA19 ASP 24 HA 0.01 0.28 0.89 -0.75 4.63 5.05 2bbnA19 ASP 24 HB2 -0.02 0.04 -0.09 -0.04 2.71 2.60 2bbnA19 ASP 24 HB3 -0.00 0.09 -0.01 -0.04 2.70 2.73 2bbnA19 GLY 25 H -0.09 -0.20 0.20 -0.55 8.43 7.80 2bbnA19 GLY 25 HA2 -0.33 0.16 0.41 -0.51 4.01 3.73 2bbnA19 GLY 25 HA3 -0.05 0.13 0.51 -0.51 4.01 4.09 2bbnA19 THR 26 H -0.25 0.01 0.06 -0.55 8.28 7.55 2bbnA19 THR 26 HA -0.20 0.29 0.72 -0.75 4.39 4.44 2bbnA19 THR 26 HB -0.02 -0.05 -0.16 -0.04 4.32 4.05 2bbnA19 THR 26 HG23 0.05 0.05 -0.24 -0.04 1.22 1.04 2bbnA19 ILE 27 H -0.14 0.35 0.18 -0.55 8.25 8.09 2bbnA19 ILE 27 HA -0.16 0.00 0.73 -0.75 4.18 4.00 2bbnA19 ILE 27 HB -0.13 0.03 0.18 -0.04 1.89 1.93 2bbnA19 ILE 27 HG12 -0.54 0.00 -0.07 -0.04 1.49 0.84 2bbnA19 ILE 27 HG13 -0.50 -0.04 -0.08 -0.04 1.21 0.55 2bbnA19 ILE 27 HG23 -0.14 0.01 -0.09 -0.04 0.93 0.66 2bbnA19 ILE 27 HD13 -1.05 0.02 -0.04 -0.04 0.88 -0.23 2bbnA19 THR 28 H -0.05 0.04 0.25 -0.55 8.28 7.98 2bbnA19 THR 28 HA -0.02 0.31 0.83 -0.75 4.39 4.75 2bbnA19 THR 28 HB -0.01 0.17 0.14 -0.04 4.32 4.58 2bbnA19 THR 28 HG23 -0.03 0.04 -0.22 -0.04 1.22 0.98 2bbnA19 THR 29 H -0.01 0.27 0.15 -0.55 8.28 8.14 2bbnA19 THR 29 HA -0.00 0.15 0.36 -0.75 4.39 4.15 2bbnA19 THR 29 HB 0.00 0.06 0.03 -0.04 4.32 4.37 2bbnA19 THR 29 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.19 2bbnA19 LYS 30 H -0.00 0.05 -0.24 -0.55 8.42 7.67 2bbnA19 LYS 30 HA 0.00 0.16 0.48 -0.75 4.32 4.21 2bbnA19 LYS 30 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 2bbnA19 LYS 30 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 2bbnA19 LYS 30 HG2 0.00 0.01 0.00 -0.04 1.46 1.43 2bbnA19 LYS 30 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 2bbnA19 LYS 30 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 2bbnA19 LYS 30 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 2bbnA19 LYS 30 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2bbnA19 LYS 30 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2bbnA19 GLU 31 H 0.00 0.04 0.00 -0.55 8.60 8.10 2bbnA19 GLU 31 HA 0.06 0.12 0.41 -0.75 4.29 4.12 2bbnA19 GLU 31 HB2 -0.01 -0.27 0.29 -0.04 2.09 2.05 2bbnA19 GLU 31 HB3 0.13 0.10 -0.04 -0.04 1.99 2.14 2bbnA19 GLU 31 HG2 -0.03 0.02 0.09 -0.04 2.34 2.39 2bbnA19 GLU 31 HG3 0.05 0.08 0.10 -0.04 2.34 2.53 2bbnA19 LEU 32 H 0.02 0.44 -0.32 -0.55 8.37 7.97 2bbnA19 LEU 32 HA 0.13 0.03 0.40 -0.75 4.35 4.16 2bbnA19 LEU 32 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2bbnA19 LEU 32 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2bbnA19 LEU 32 HG 0.05 -0.03 0.05 -0.04 1.64 1.66 2bbnA19 LEU 32 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 2bbnA19 LEU 32 HD23 0.01 0.01 -0.23 -0.04 0.89 0.64 2bbnA19 GLY 33 H 0.03 0.23 -0.49 -0.55 8.43 7.65 2bbnA19 GLY 33 HA2 0.02 0.05 0.45 -0.51 4.01 4.01 2bbnA19 GLY 33 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 2bbnA19 THR 34 H 0.01 0.51 0.14 -0.55 8.28 8.40 2bbnA19 THR 34 HA -0.01 -0.00 0.33 -0.75 4.39 3.96 2bbnA19 THR 34 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 2bbnA19 THR 34 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 2bbnA19 VAL 35 H 0.04 0.29 -0.55 -0.55 8.24 7.46 2bbnA19 VAL 35 HA -0.07 0.12 0.50 -0.75 4.13 3.92 2bbnA19 VAL 35 HB 0.15 0.09 0.18 -0.04 2.12 2.50 2bbnA19 VAL 35 HG13 -0.19 -0.01 -0.14 -0.04 0.97 0.59 2bbnA19 VAL 35 HG23 -0.26 -0.02 0.03 -0.04 0.95 0.66 2bbnA19 MET 36 H 0.07 0.27 0.04 -0.55 8.47 8.30 2bbnA19 MET 36 HA 0.00 -0.02 0.25 -0.75 4.52 4.00 2bbnA19 MET 36 HB2 0.06 -0.04 0.19 -0.04 2.15 2.31 2bbnA19 MET 36 HB3 0.02 0.05 0.03 -0.04 2.03 2.09 2bbnA19 MET 36 HG2 0.00 0.12 -0.07 -0.04 2.63 2.64 2bbnA19 MET 36 HG3 0.02 -0.06 0.02 -0.04 2.56 2.50 2bbnA19 MET 36 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 2bbnA19 ARG 37 H -0.00 0.53 -0.98 -0.55 8.46 7.45 2bbnA19 ARG 37 HA -0.01 -0.14 0.34 -0.75 4.34 3.77 2bbnA19 ARG 37 HB2 -0.00 -0.06 -0.03 -0.04 1.90 1.76 2bbnA19 ARG 37 HB3 -0.01 0.15 0.02 -0.04 1.80 1.92 2bbnA19 ARG 37 HG2 -0.01 0.05 -0.21 -0.04 1.67 1.46 2bbnA19 ARG 37 HG3 -0.01 -0.17 0.10 -0.04 1.67 1.55 2bbnA19 ARG 37 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bbnA19 ARG 37 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 2bbnA19 SER 38 H -0.03 0.54 0.05 -0.55 8.46 8.47 2bbnA19 SER 38 HA -0.04 0.01 0.55 -0.75 4.49 4.25 2bbnA19 SER 38 HB2 -0.04 0.18 0.28 -0.04 3.95 4.32 2bbnA19 SER 38 HB3 -0.07 -0.00 0.15 -0.04 3.93 3.97 2bbnA19 LEU 39 H -0.04 -0.04 -1.34 -0.55 8.37 6.41 2bbnA19 LEU 39 HA -0.09 0.15 0.80 -0.75 4.35 4.45 2bbnA19 LEU 39 HB2 -0.09 0.02 -0.31 -0.04 1.64 1.22 2bbnA19 LEU 39 HB3 -0.05 0.01 -0.12 -0.04 1.64 1.44 2bbnA19 LEU 39 HG -0.11 0.01 0.05 -0.04 1.64 1.55 2bbnA19 LEU 39 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 2bbnA19 LEU 39 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 2bbnA19 GLY 40 H -0.03 0.24 0.07 -0.55 8.43 8.16 2bbnA19 GLY 40 HA2 -0.03 -0.00 0.42 -0.51 4.01 3.89 2bbnA19 GLY 40 HA3 -0.03 -0.03 0.42 -0.51 4.01 3.87 2bbnA19 GLN 41 H -0.02 0.31 0.32 -0.55 8.47 8.53 2bbnA19 GLN 41 HA -0.01 -0.05 0.53 -0.75 4.36 4.07 2bbnA19 GLN 41 HB2 -0.01 -0.06 -0.43 -0.04 2.15 1.62 2bbnA19 GLN 41 HB3 -0.01 0.03 0.02 -0.04 2.02 2.03 2bbnA19 GLN 41 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 2bbnA19 GLN 41 HG3 -0.01 -0.04 0.10 -0.04 2.39 2.40 2bbnA19 GLN 41 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2bbnA19 GLN 41 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2bbnA19 ASN 42 H -0.00 0.06 0.14 -0.55 8.53 8.18 2bbnA19 ASN 42 HA 0.00 0.21 0.70 -0.75 4.76 4.92 2bbnA19 ASN 42 HB2 0.00 0.01 0.01 -0.04 2.88 2.86 2bbnA19 ASN 42 HB3 -0.00 -0.09 0.12 -0.04 2.79 2.77 2bbnA19 ASN 42 HD21 0.00 0.01 -0.19 -0.04 7.03 6.81 2bbnA19 ASN 42 HD22 0.00 -0.07 -0.08 -0.04 7.74 7.55 2bbnA19 PRO 43 HA -0.00 0.06 0.31 -0.51 4.44 4.30 2bbnA19 PRO 43 HB2 -0.00 -0.07 0.08 -0.04 2.28 2.25 2bbnA19 PRO 43 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2bbnA19 PRO 43 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 2bbnA19 PRO 43 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2bbnA19 PRO 43 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 2bbnA19 PRO 43 HD3 -0.00 0.34 0.18 -0.04 3.65 4.13 2bbnA19 THR 44 H -0.00 0.05 0.10 -0.55 8.28 7.88 2bbnA19 THR 44 HA -0.00 0.14 0.38 -0.75 4.39 4.15 2bbnA19 THR 44 HB -0.00 -0.24 0.11 -0.04 4.32 4.15 2bbnA19 THR 44 HG23 -0.00 0.04 0.08 -0.04 1.22 1.31 2bbnA19 GLU 45 H -0.00 0.09 0.18 -0.55 8.60 8.33 2bbnA19 GLU 45 HA -0.00 0.27 0.73 -0.75 4.29 4.53 2bbnA19 GLU 45 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.19 2bbnA19 GLU 45 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 2bbnA19 GLU 45 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 2bbnA19 GLU 45 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.30 2bbnA19 ALA 46 H -0.00 0.11 0.14 -0.55 8.40 8.11 2bbnA19 ALA 46 HA -0.00 0.12 0.41 -0.75 4.34 4.11 2bbnA19 ALA 46 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 2bbnA19 GLU 47 H -0.00 0.06 -0.26 -0.55 8.60 7.85 2bbnA19 GLU 47 HA -0.00 0.08 0.33 -0.75 4.29 3.94 2bbnA19 GLU 47 HB2 -0.00 0.01 -0.10 -0.04 2.09 1.95 2bbnA19 GLU 47 HB3 -0.00 0.07 0.00 -0.04 1.99 2.03 2bbnA19 GLU 47 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 2bbnA19 GLU 47 HG3 -0.00 -0.10 0.02 -0.04 2.34 2.22 2bbnA19 LEU 48 H -0.00 0.14 -0.94 -0.55 8.37 7.02 2bbnA19 LEU 48 HA -0.00 0.07 0.42 -0.75 4.35 4.09 2bbnA19 LEU 48 HB2 -0.00 0.12 0.19 -0.04 1.64 1.91 2bbnA19 LEU 48 HB3 -0.00 -0.08 0.00 -0.04 1.64 1.52 2bbnA19 LEU 48 HG -0.00 -0.06 -0.00 -0.04 1.64 1.53 2bbnA19 LEU 48 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 2bbnA19 LEU 48 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2bbnA19 GLN 49 H -0.00 0.47 0.01 -0.55 8.47 8.40 2bbnA19 GLN 49 HA -0.00 0.02 0.43 -0.75 4.36 4.05 2bbnA19 GLN 49 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.20 2bbnA19 GLN 49 HB3 -0.00 0.11 0.18 -0.04 2.02 2.27 2bbnA19 GLN 49 HG2 -0.00 0.02 -0.22 -0.04 2.40 2.15 2bbnA19 GLN 49 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.39 2bbnA19 GLN 49 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2bbnA19 GLN 49 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2bbnA19 ASP 50 H -0.00 0.38 -0.28 -0.55 8.40 7.95 2bbnA19 ASP 50 HA -0.00 0.06 0.41 -0.75 4.63 4.34 2bbnA19 ASP 50 HB2 -0.00 0.07 0.11 -0.04 2.71 2.84 2bbnA19 ASP 50 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.63 2bbnA19 MET 51 H -0.00 0.44 -0.20 -0.55 8.47 8.16 2bbnA19 MET 51 HA -0.01 0.02 0.38 -0.75 4.52 4.16 2bbnA19 MET 51 HB2 -0.01 0.13 0.17 -0.04 2.15 2.41 2bbnA19 MET 51 HB3 -0.01 -0.03 -0.00 -0.04 2.03 1.94 2bbnA19 MET 51 HG2 -0.01 -0.03 0.04 -0.04 2.63 2.59 2bbnA19 MET 51 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 2bbnA19 MET 51 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2bbnA19 ILE 52 H -0.01 0.34 -0.57 -0.55 8.25 7.46 2bbnA19 ILE 52 HA -0.01 0.01 0.44 -0.75 4.18 3.87 2bbnA19 ILE 52 HB -0.01 0.11 0.18 -0.04 1.89 2.13 2bbnA19 ILE 52 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2bbnA19 ILE 52 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.12 2bbnA19 ILE 52 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 2bbnA19 ILE 52 HD13 -0.01 0.01 0.08 -0.04 0.88 0.92 2bbnA19 ASN 53 H -0.00 0.42 -0.16 -0.55 8.53 8.23 2bbnA19 ASN 53 HA -0.00 0.11 0.43 -0.75 4.76 4.54 2bbnA19 ASN 53 HB2 -0.00 -0.02 0.11 -0.04 2.88 2.92 2bbnA19 ASN 53 HB3 -0.00 0.09 0.11 -0.04 2.79 2.95 2bbnA19 ASN 53 HD21 -0.00 0.15 0.10 -0.04 7.03 7.24 2bbnA19 ASN 53 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 2bbnA19 GLU 54 H -0.01 0.35 -0.33 -0.55 8.60 8.07 2bbnA19 GLU 54 HA -0.01 -0.00 0.26 -0.75 4.29 3.79 2bbnA19 GLU 54 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2bbnA19 GLU 54 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 2bbnA19 GLU 54 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2bbnA19 GLU 54 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 2bbnA19 VAL 55 H -0.01 0.17 -0.55 -0.55 8.24 7.30 2bbnA19 VAL 55 HA -0.02 0.16 0.76 -0.75 4.13 4.29 2bbnA19 VAL 55 HB -0.03 -0.08 -0.07 -0.04 2.12 1.91 2bbnA19 VAL 55 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 2bbnA19 VAL 55 HG23 -0.02 0.04 0.03 -0.04 0.95 0.96 2bbnA19 ASP 56 H -0.01 0.52 -0.01 -0.55 8.40 8.35 2bbnA19 ASP 56 HA 0.00 -0.08 0.46 -0.75 4.63 4.25 2bbnA19 ASP 56 HB2 0.00 0.00 -0.07 -0.04 2.71 2.61 2bbnA19 ASP 56 HB3 0.00 0.12 0.06 -0.04 2.70 2.83 2bbnA19 ALA 57 H -0.00 0.41 0.28 -0.55 8.40 8.55 2bbnA19 ALA 57 HA -0.00 0.21 0.61 -0.75 4.34 4.41 2bbnA19 ALA 57 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 2bbnA19 ASP 58 H 0.01 0.01 -0.01 -0.55 8.40 7.86 2bbnA19 ASP 58 HA 0.01 0.13 0.42 -0.75 4.63 4.44 2bbnA19 ASP 58 HB2 0.02 -0.24 0.14 -0.04 2.71 2.58 2bbnA19 ASP 58 HB3 0.01 0.06 0.08 -0.04 2.70 2.82 2bbnA19 GLY 59 H 0.01 -0.02 -0.15 -0.55 8.43 7.72 2bbnA19 GLY 59 HA2 0.01 0.12 0.22 -0.51 4.01 3.85 2bbnA19 GLY 59 HA3 0.01 0.26 0.71 -0.51 4.01 4.48 2bbnA19 ASN 60 H 0.02 0.08 0.00 -0.55 8.53 8.08 2bbnA19 ASN 60 HA 0.02 0.13 0.33 -0.75 4.76 4.48 2bbnA19 ASN 60 HB2 0.03 0.05 0.11 -0.04 2.88 3.03 2bbnA19 ASN 60 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 2bbnA19 ASN 60 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 2bbnA19 ASN 60 HD22 0.04 0.03 0.02 -0.04 7.74 7.78 2bbnA19 GLY 61 H 0.01 -0.13 -1.09 -0.55 8.43 6.67 2bbnA19 GLY 61 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 2bbnA19 GLY 61 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 2bbnA19 THR 62 H 0.02 -0.06 -1.06 -0.55 8.28 6.63 2bbnA19 THR 62 HA 0.01 0.18 0.67 -0.75 4.39 4.48 2bbnA19 THR 62 HB 0.00 -0.04 -0.11 -0.04 4.32 4.13 2bbnA19 THR 62 HG23 0.00 0.06 -0.22 -0.04 1.22 1.03 2bbnA19 ILE 63 H 0.02 0.37 0.11 -0.55 8.25 8.20 2bbnA19 ILE 63 HA 0.07 0.04 0.82 -0.75 4.18 4.35 2bbnA19 ILE 63 HB 0.08 0.07 0.24 -0.04 1.89 2.24 2bbnA19 ILE 63 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.35 2bbnA19 ILE 63 HG13 0.02 -0.00 -0.15 -0.04 1.21 1.03 2bbnA19 ILE 63 HG23 0.25 -0.05 -0.08 -0.04 0.93 1.01 2bbnA19 ILE 63 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 2bbnA19 ASP 64 H 0.11 0.01 0.11 -0.55 8.40 8.08 2bbnA19 ASP 64 HA 0.28 0.39 0.91 -0.75 4.63 5.45 2bbnA19 ASP 64 HB2 0.11 -0.08 0.20 -0.04 2.71 2.90 2bbnA19 ASP 64 HB3 0.18 0.01 0.26 -0.04 2.70 3.11 2bbnA19 PHE 65 H 0.20 0.17 0.19 -0.55 8.34 8.35 2bbnA19 PHE 65 HA -0.39 0.17 0.65 -0.75 4.62 4.29 2bbnA19 PHE 65 HB2 -0.05 0.01 0.20 -0.04 3.15 3.27 2bbnA19 PHE 65 HB3 -0.08 0.03 0.02 -0.04 3.06 2.99 2bbnA19 PHE 65 HD2 -0.10 -0.02 0.02 -0.04 7.28 7.14 2bbnA19 PHE 65 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.30 2bbnA19 PHE 65 HZ -0.07 0.02 0.00 -0.04 7.32 7.24 2bbnA19 PRO 66 HA 0.07 0.13 0.37 -0.51 4.44 4.50 2bbnA19 PRO 66 HB2 0.04 0.06 -0.03 -0.04 2.28 2.31 2bbnA19 PRO 66 HB3 0.04 0.10 0.10 -0.04 2.02 2.22 2bbnA19 PRO 66 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 2bbnA19 PRO 66 HG3 0.06 0.12 0.10 -0.04 2.03 2.27 2bbnA19 PRO 66 HD2 0.13 -0.10 0.24 -0.04 3.68 3.90 2bbnA19 PRO 66 HD3 0.16 0.21 0.23 -0.04 3.65 4.21 2bbnA19 GLU 67 H 0.07 0.01 -0.28 -0.55 8.60 7.85 2bbnA19 GLU 67 HA 0.01 0.16 0.38 -0.75 4.29 4.08 2bbnA19 GLU 67 HB2 0.07 -0.29 0.13 -0.04 2.09 1.96 2bbnA19 GLU 67 HB3 0.04 0.11 -0.05 -0.04 1.99 2.05 2bbnA19 GLU 67 HG2 0.01 0.11 0.02 -0.04 2.34 2.44 2bbnA19 GLU 67 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 2bbnA19 PHE 68 H 0.14 0.15 -0.25 -0.55 8.34 7.82 2bbnA19 PHE 68 HA -0.05 0.02 0.31 -0.75 4.62 4.15 2bbnA19 PHE 68 HB2 -0.03 0.17 0.13 -0.04 3.15 3.38 2bbnA19 PHE 68 HB3 -0.33 0.00 0.16 -0.04 3.06 2.85 2bbnA19 PHE 68 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.04 2bbnA19 PHE 68 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 2bbnA19 PHE 68 HZ 0.06 0.02 -0.05 -0.04 7.32 7.31 2bbnA19 LEU 69 H 0.10 0.48 -0.16 -0.55 8.37 8.23 2bbnA19 LEU 69 HA -0.05 -0.01 0.36 -0.75 4.35 3.90 2bbnA19 LEU 69 HB2 0.07 0.24 0.14 -0.04 1.64 2.05 2bbnA19 LEU 69 HB3 0.01 0.03 -0.05 -0.04 1.64 1.58 2bbnA19 LEU 69 HG 0.09 -0.03 0.03 -0.04 1.64 1.69 2bbnA19 LEU 69 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.00 2bbnA19 LEU 69 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.73 2bbnA19 THR 70 H -0.02 0.43 -0.26 -0.55 8.28 7.88 2bbnA19 THR 70 HA -0.05 0.00 0.38 -0.75 4.39 3.97 2bbnA19 THR 70 HB -0.02 0.09 0.23 -0.04 4.32 4.58 2bbnA19 THR 70 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2bbnA19 MET 71 H -0.13 0.57 -0.36 -0.55 8.47 8.00 2bbnA19 MET 71 HA -0.11 0.01 0.42 -0.75 4.52 4.08 2bbnA19 MET 71 HB2 -0.18 -0.02 0.02 -0.04 2.15 1.93 2bbnA19 MET 71 HB3 -0.40 0.07 0.15 -0.04 2.03 1.81 2bbnA19 MET 71 HG2 -0.15 -0.02 0.00 -0.04 2.63 2.43 2bbnA19 MET 71 HG3 -0.13 -0.04 -0.02 -0.04 2.56 2.34 2bbnA19 MET 71 HE3 -0.09 -0.01 -0.04 -0.04 2.10 1.92 2bbnA19 MET 72 H -0.28 0.46 -0.02 -0.55 8.47 8.09 2bbnA19 MET 72 HA -0.16 0.02 0.46 -0.75 4.52 4.09 2bbnA19 MET 72 HB2 -0.27 0.08 0.12 -0.04 2.15 2.04 2bbnA19 MET 72 HB3 -0.19 -0.03 0.02 -0.04 2.03 1.79 2bbnA19 MET 72 HG2 -0.48 -0.00 0.04 -0.04 2.63 2.15 2bbnA19 MET 72 HG3 -0.34 -0.03 0.00 -0.04 2.56 2.15 2bbnA19 MET 72 HE3 -0.33 -0.00 -0.04 -0.04 2.10 1.69 2bbnA19 ALA 73 H -0.13 0.41 -0.21 -0.55 8.40 7.92 2bbnA19 ALA 73 HA -0.07 0.05 0.46 -0.75 4.34 4.02 2bbnA19 ALA 73 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2bbnA19 ARG 74 H -0.08 0.13 -0.78 -0.55 8.46 7.17 2bbnA19 ARG 74 HA -0.04 -0.03 0.41 -0.75 4.34 3.93 2bbnA19 ARG 74 HB2 -0.06 0.12 0.24 -0.04 1.90 2.16 2bbnA19 ARG 74 HB3 -0.06 -0.15 0.21 -0.04 1.80 1.76 2bbnA19 ARG 74 HG2 -0.04 -0.12 -0.08 -0.04 1.67 1.39 2bbnA19 ARG 74 HG3 -0.03 0.09 -0.08 -0.04 1.67 1.60 2bbnA19 ARG 74 HD2 -0.03 0.02 0.01 -0.04 3.22 3.17 2bbnA19 ARG 74 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 2bbnA19 LYS 75 H -0.05 0.08 -0.04 -0.55 8.42 7.87 2bbnA19 LYS 75 HA -0.02 -0.12 0.36 -0.75 4.32 3.78 2bbnA19 LYS 75 HB2 -0.02 0.23 -0.00 -0.04 1.87 2.04 2bbnA19 LYS 75 HB3 -0.02 -0.08 0.02 -0.04 1.79 1.68 2bbnA19 LYS 75 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.26 2bbnA19 LYS 75 HG3 -0.04 0.04 -0.94 -0.04 1.46 0.49 2bbnA19 LYS 75 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2bbnA19 LYS 75 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.54 2bbnA19 LYS 75 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 2bbnA19 LYS 75 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2bbnA19 MET 76 H -0.01 0.03 0.09 -0.55 8.47 8.03 2bbnA19 MET 76 HA -0.01 0.20 0.70 -0.75 4.52 4.65 2bbnA19 MET 76 HB2 -0.01 -0.00 -0.03 -0.04 2.15 2.07 2bbnA19 MET 76 HB3 -0.01 -0.05 0.09 -0.04 2.03 2.03 2bbnA19 MET 76 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.57 2bbnA19 MET 76 HG3 -0.01 0.01 0.00 -0.04 2.56 2.52 2bbnA19 MET 76 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 2bbnA19 LYS 77 H -0.01 0.13 0.15 -0.55 8.42 8.13 2bbnA19 LYS 77 HA -0.01 0.17 0.50 -0.75 4.32 4.24 2bbnA19 LYS 77 HB2 -0.00 0.02 0.15 -0.04 1.87 1.99 2bbnA19 LYS 77 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 2bbnA19 LYS 77 HG2 -0.01 -0.12 -0.02 -0.04 1.46 1.28 2bbnA19 LYS 77 HG3 -0.00 0.01 -0.24 -0.04 1.46 1.19 2bbnA19 LYS 77 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2bbnA19 LYS 77 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2bbnA19 LYS 77 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2bbnA19 LYS 77 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2bbnA19 ASP 78 H -0.01 -0.11 -0.47 -0.55 8.40 7.27 2bbnA19 ASP 78 HA -0.00 0.13 0.47 -0.75 4.63 4.47 2bbnA19 ASP 78 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.73 2bbnA19 ASP 78 HB3 -0.00 0.07 0.11 -0.04 2.70 2.84 2bbnA19 THR 79 H -0.00 0.08 0.11 -0.55 8.28 7.92 2bbnA19 THR 79 HA -0.00 0.21 0.82 -0.75 4.39 4.67 2bbnA19 THR 79 HB 0.00 0.04 -0.03 -0.04 4.32 4.30 2bbnA19 THR 79 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2bbnA19 ASP 80 H 0.00 0.19 0.14 -0.55 8.40 8.18 2bbnA19 ASP 80 HA 0.00 0.08 0.77 -0.75 4.63 4.73 2bbnA19 ASP 80 HB2 0.00 0.06 0.10 -0.04 2.71 2.84 2bbnA19 ASP 80 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2bbnA19 SER 81 H 0.01 0.15 0.22 -0.55 8.46 8.29 2bbnA19 SER 81 HA 0.01 0.22 0.82 -0.75 4.49 4.79 2bbnA19 SER 81 HB2 0.01 0.11 0.04 -0.04 3.95 4.07 2bbnA19 SER 81 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 2bbnA19 GLU 82 H 0.02 0.24 0.12 -0.55 8.60 8.43 2bbnA19 GLU 82 HA 0.04 0.19 0.66 -0.75 4.29 4.43 2bbnA19 GLU 82 HB2 0.03 0.03 0.12 -0.04 2.09 2.22 2bbnA19 GLU 82 HB3 0.04 0.03 0.17 -0.04 1.99 2.19 2bbnA19 GLU 82 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 2bbnA19 GLU 82 HG3 0.01 0.05 0.03 -0.04 2.34 2.40 2bbnA19 GLU 83 H 0.03 0.13 -0.71 -0.55 8.60 7.50 2bbnA19 GLU 83 HA 0.04 0.13 0.48 -0.75 4.29 4.18 2bbnA19 GLU 83 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2bbnA19 GLU 83 HB3 0.03 0.08 -0.07 -0.04 1.99 1.98 2bbnA19 GLU 83 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 2bbnA19 GLU 83 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 2bbnA19 GLU 84 H 0.03 0.18 -0.09 -0.55 8.60 8.18 2bbnA19 GLU 84 HA 0.04 0.09 0.36 -0.75 4.29 4.03 2bbnA19 GLU 84 HB2 0.05 0.03 0.01 -0.04 2.09 2.14 2bbnA19 GLU 84 HB3 0.04 0.07 0.05 -0.04 1.99 2.11 2bbnA19 GLU 84 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 2bbnA19 GLU 84 HG3 0.02 0.07 0.13 -0.04 2.34 2.52 2bbnA19 ILE 85 H 0.07 0.07 -0.42 -0.55 8.25 7.42 2bbnA19 ILE 85 HA 0.13 0.10 0.42 -0.75 4.18 4.08 2bbnA19 ILE 85 HB 0.10 0.07 0.06 -0.04 1.89 2.08 2bbnA19 ILE 85 HG12 0.12 0.08 0.00 -0.04 1.49 1.65 2bbnA19 ILE 85 HG13 0.10 -0.03 -0.06 -0.04 1.21 1.19 2bbnA19 ILE 85 HG23 0.17 0.01 -0.08 -0.04 0.93 0.99 2bbnA19 ILE 85 HD13 0.06 -0.03 0.02 -0.04 0.88 0.89 2bbnA19 ARG 86 H 0.08 0.29 -0.19 -0.55 8.46 8.09 2bbnA19 ARG 86 HA 0.13 0.03 0.39 -0.75 4.34 4.14 2bbnA19 ARG 86 HB2 0.07 0.02 0.23 -0.04 1.90 2.18 2bbnA19 ARG 86 HB3 0.11 0.01 -0.01 -0.04 1.80 1.86 2bbnA19 ARG 86 HG2 0.17 -0.01 0.04 -0.04 1.67 1.82 2bbnA19 ARG 86 HG3 0.09 0.12 0.10 -0.04 1.67 1.94 2bbnA19 ARG 86 HD2 0.05 -0.05 -0.03 -0.04 3.22 3.15 2bbnA19 ARG 86 HD3 0.06 0.01 -0.01 -0.04 3.22 3.25 2bbnA19 GLU 87 H 0.07 0.66 -0.13 -0.55 8.60 8.66 2bbnA19 GLU 87 HA 0.05 0.04 0.37 -0.75 4.29 3.99 2bbnA19 GLU 87 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 2bbnA19 GLU 87 HB3 0.04 0.03 0.02 -0.04 1.99 2.03 2bbnA19 GLU 87 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 2bbnA19 GLU 87 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 2bbnA19 ALA 88 H 0.08 0.45 -0.11 -0.55 8.40 8.28 2bbnA19 ALA 88 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2bbnA19 ALA 88 HB3 0.18 0.05 0.07 -0.04 1.41 1.67 2bbnA19 PHE 89 H 0.16 0.46 -0.47 -0.55 8.34 7.94 2bbnA19 PHE 89 HA -0.18 -0.05 0.35 -0.75 4.62 4.00 2bbnA19 PHE 89 HB2 -0.32 0.08 0.10 -0.04 3.15 2.97 2bbnA19 PHE 89 HB3 -0.16 0.14 0.14 -0.04 3.06 3.15 2bbnA19 PHE 89 HD2 -0.74 0.03 -0.07 -0.04 7.28 6.46 2bbnA19 PHE 89 HE2 -0.47 -0.03 -0.02 -0.04 7.38 6.82 2bbnA19 PHE 89 HZ -0.31 0.06 -0.06 -0.04 7.32 6.98 2bbnA19 ARG 90 H 0.09 0.61 -0.08 -0.55 8.46 8.52 2bbnA19 ARG 90 HA -0.08 0.00 0.35 -0.75 4.34 3.85 2bbnA19 ARG 90 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 2bbnA19 ARG 90 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 2bbnA19 ARG 90 HG2 -0.02 0.12 -0.07 -0.04 1.67 1.66 2bbnA19 ARG 90 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.57 2bbnA19 ARG 90 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 2bbnA19 ARG 90 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 2bbnA19 VAL 91 H -0.05 0.50 -0.29 -0.55 8.24 7.86 2bbnA19 VAL 91 HA -0.11 0.04 0.28 -0.75 4.13 3.59 2bbnA19 VAL 91 HB -0.20 0.09 0.19 -0.04 2.12 2.15 2bbnA19 VAL 91 HG13 -0.32 -0.01 -0.15 -0.04 0.97 0.45 2bbnA19 VAL 91 HG23 -0.08 -0.02 -0.08 -0.04 0.95 0.74 2bbnA19 PHE 92 H -0.14 0.54 -0.02 -0.55 8.34 8.16 2bbnA19 PHE 92 HA -0.13 -0.03 0.32 -0.75 4.62 4.02 2bbnA19 PHE 92 HB2 -0.30 0.14 0.10 -0.04 3.15 3.05 2bbnA19 PHE 92 HB3 -0.21 -0.13 -0.06 -0.04 3.06 2.62 2bbnA19 PHE 92 HD2 -0.07 0.06 -0.04 -0.04 7.28 7.19 2bbnA19 PHE 92 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.30 2bbnA19 PHE 92 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.27 2bbnA19 ASP 93 H -0.19 0.42 -0.65 -0.55 8.40 7.43 2bbnA19 ASP 93 HA -0.18 -0.07 0.73 -0.75 4.63 4.36 2bbnA19 ASP 93 HB2 -0.47 -0.02 -0.05 -0.04 2.71 2.13 2bbnA19 ASP 93 HB3 -0.25 0.17 0.19 -0.04 2.70 2.77 2bbnA19 LYS 94 H -0.09 0.21 0.08 -0.55 8.42 8.06 2bbnA19 LYS 94 HA -0.07 0.16 0.36 -0.75 4.32 4.02 2bbnA19 LYS 94 HB2 -0.06 0.06 0.17 -0.04 1.87 2.01 2bbnA19 LYS 94 HB3 -0.03 -0.15 0.07 -0.04 1.79 1.64 2bbnA19 LYS 94 HG2 -0.00 -0.10 -0.02 -0.04 1.46 1.30 2bbnA19 LYS 94 HG3 -0.03 0.03 0.12 -0.04 1.46 1.55 2bbnA19 LYS 94 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 2bbnA19 LYS 94 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2bbnA19 LYS 94 HE2 -0.08 0.04 0.04 -0.04 2.99 2.95 2bbnA19 LYS 94 HE3 -0.06 0.02 0.08 -0.04 2.99 2.99 2bbnA19 ASP 95 H -0.05 -0.10 -0.54 -0.55 8.40 7.16 2bbnA19 ASP 95 HA 0.01 0.13 0.69 -0.75 4.63 4.71 2bbnA19 ASP 95 HB2 0.07 -0.15 -0.01 -0.04 2.71 2.59 2bbnA19 ASP 95 HB3 0.05 0.03 0.07 -0.04 2.70 2.81 2bbnA19 GLY 96 H 0.03 0.12 0.12 -0.55 8.43 8.15 2bbnA19 GLY 96 HA2 0.03 0.21 0.42 -0.51 4.01 4.15 2bbnA19 GLY 96 HA3 0.03 -0.01 0.40 -0.51 4.01 3.92 2bbnA19 ASN 97 H 0.05 0.40 -1.13 -0.55 8.53 7.31 2bbnA19 ASN 97 HA 0.11 0.17 0.72 -0.75 4.76 5.00 2bbnA19 ASN 97 HB2 0.27 -0.16 0.20 -0.04 2.88 3.16 2bbnA19 ASN 97 HB3 0.25 0.00 0.06 -0.04 2.79 3.05 2bbnA19 ASN 97 HD21 0.15 0.01 -0.03 -0.04 7.03 7.13 2bbnA19 ASN 97 HD22 0.44 0.01 0.02 -0.04 7.74 8.16 2bbnA19 GLY 98 H 0.09 0.08 0.15 -0.55 8.43 8.21 2bbnA19 GLY 98 HA2 -0.11 0.12 0.23 -0.51 4.01 3.74 2bbnA19 GLY 98 HA3 0.29 0.16 0.77 -0.51 4.01 4.72 2bbnA19 PHE 99 H 0.32 -0.05 0.13 -0.55 8.34 8.19 2bbnA19 PHE 99 HA 0.04 0.32 0.96 -0.75 4.62 5.18 2bbnA19 PHE 99 HB2 0.04 0.10 0.10 -0.04 3.15 3.34 2bbnA19 PHE 99 HB3 0.04 -0.05 0.03 -0.04 3.06 3.03 2bbnA19 PHE 99 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 2bbnA19 PHE 99 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 2bbnA19 PHE 99 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.24 2bbnA19 ILE 100 H -0.07 0.26 0.22 -0.55 8.25 8.11 2bbnA19 ILE 100 HA -0.47 0.13 0.76 -0.75 4.18 3.85 2bbnA19 ILE 100 HB -0.09 -0.07 0.09 -0.04 1.89 1.78 2bbnA19 ILE 100 HG12 -0.26 0.08 -0.21 -0.04 1.49 1.06 2bbnA19 ILE 100 HG13 -0.12 -0.01 -0.04 -0.04 1.21 0.99 2bbnA19 ILE 100 HG23 -0.13 -0.02 0.07 -0.04 0.93 0.81 2bbnA19 ILE 100 HD13 -0.11 0.02 -0.05 -0.04 0.88 0.70 2bbnA19 SER 101 H -0.28 0.09 0.21 -0.55 8.46 7.94 2bbnA19 SER 101 HA 0.00 0.26 0.85 -0.75 4.49 4.85 2bbnA19 SER 101 HB2 -0.20 0.10 -0.05 -0.04 3.95 3.76 2bbnA19 SER 101 HB3 -0.01 -0.20 0.06 -0.04 3.93 3.73 2bbnA19 ALA 102 H 0.03 0.18 0.14 -0.55 8.40 8.20 2bbnA19 ALA 102 HA -0.00 0.14 0.46 -0.75 4.34 4.19 2bbnA19 ALA 102 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 2bbnA19 ALA 103 H 0.01 0.07 0.05 -0.55 8.40 7.99 2bbnA19 ALA 103 HA 0.01 0.15 0.38 -0.75 4.34 4.12 2bbnA19 ALA 103 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2bbnA19 GLU 104 H -0.02 -0.03 -0.20 -0.55 8.60 7.81 2bbnA19 GLU 104 HA 0.00 0.10 0.35 -0.75 4.29 3.99 2bbnA19 GLU 104 HB2 -0.13 0.02 0.15 -0.04 2.09 2.09 2bbnA19 GLU 104 HB3 -0.15 -0.26 0.19 -0.04 1.99 1.73 2bbnA19 GLU 104 HG2 -0.12 0.13 -0.04 -0.04 2.34 2.27 2bbnA19 GLU 104 HG3 -0.07 0.04 0.10 -0.04 2.34 2.36 2bbnA19 LEU 105 H -0.05 0.19 -0.10 -0.55 8.37 7.86 2bbnA19 LEU 105 HA 0.01 0.09 0.46 -0.75 4.35 4.16 2bbnA19 LEU 105 HB2 -0.04 -0.04 0.16 -0.04 1.64 1.69 2bbnA19 LEU 105 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 2bbnA19 LEU 105 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 2bbnA19 LEU 105 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2bbnA19 LEU 105 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2bbnA19 ARG 106 H 0.01 0.41 -0.07 -0.55 8.46 8.25 2bbnA19 ARG 106 HA 0.02 -0.03 0.34 -0.75 4.34 3.91 2bbnA19 ARG 106 HB2 0.01 -0.08 0.19 -0.04 1.90 1.98 2bbnA19 ARG 106 HB3 0.02 0.04 0.21 -0.04 1.80 2.02 2bbnA19 ARG 106 HG2 0.02 -0.01 -0.13 -0.04 1.67 1.51 2bbnA19 ARG 106 HG3 0.02 0.14 0.21 -0.04 1.67 2.01 2bbnA19 ARG 106 HD2 0.01 0.16 0.09 -0.04 3.22 3.43 2bbnA19 ARG 106 HD3 0.01 -0.12 -0.00 -0.04 3.22 3.06 2bbnA19 HIS 107 H 0.09 0.34 -0.95 -0.55 8.41 7.35 2bbnA19 HIS 107 HA -0.02 0.05 0.66 -0.75 4.63 4.57 2bbnA19 HIS 107 HB2 -0.02 -0.05 0.10 -0.04 3.26 3.25 2bbnA19 HIS 107 HB3 -0.03 0.11 0.32 -0.04 3.20 3.56 2bbnA19 HIS 107 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.88 2bbnA19 HIS 107 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2bbnA19 VAL 108 H -0.05 0.36 0.29 -0.55 8.24 8.29 2bbnA19 VAL 108 HA -0.31 0.05 0.41 -0.75 4.13 3.53 2bbnA19 VAL 108 HB -0.17 0.02 0.18 -0.04 2.12 2.11 2bbnA19 VAL 108 HG13 -0.00 0.06 0.20 -0.04 0.97 1.18 2bbnA19 VAL 108 HG23 -0.15 -0.00 -0.08 -0.04 0.95 0.67 2bbnA19 MET 109 H -0.01 0.69 -0.28 -0.55 8.47 8.32 2bbnA19 MET 109 HA 0.00 0.05 0.43 -0.75 4.52 4.25 2bbnA19 MET 109 HB2 0.03 0.07 -0.12 -0.04 2.15 2.10 2bbnA19 MET 109 HB3 0.02 0.05 -0.18 -0.04 2.03 1.87 2bbnA19 MET 109 HG2 0.03 -0.10 -0.09 -0.04 2.63 2.44 2bbnA19 MET 109 HG3 0.03 0.10 -0.03 -0.04 2.56 2.62 2bbnA19 MET 109 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 2bbnA19 THR 110 H 0.02 0.30 -0.29 -0.55 8.28 7.76 2bbnA19 THR 110 HA 0.01 0.05 0.24 -0.75 4.39 3.94 2bbnA19 THR 110 HB 0.08 0.16 0.33 -0.04 4.32 4.85 2bbnA19 THR 110 HG23 0.03 -0.07 -0.06 -0.04 1.22 1.09 2bbnA19 ASN 111 H -0.04 0.37 -0.58 -0.55 8.53 7.73 2bbnA19 ASN 111 HA -0.03 -0.04 0.42 -0.75 4.76 4.35 2bbnA19 ASN 111 HB2 -0.12 0.24 0.11 -0.04 2.88 3.07 2bbnA19 ASN 111 HB3 -0.09 -0.05 0.03 -0.04 2.79 2.63 2bbnA19 ASN 111 HD21 -0.22 0.06 0.05 -0.04 7.03 6.88 2bbnA19 ASN 111 HD22 -0.16 -0.09 0.00 -0.04 7.74 7.45 2bbnA19 LEU 112 H -0.06 0.35 -0.32 -0.55 8.37 7.80 2bbnA19 LEU 112 HA -0.09 0.08 0.73 -0.75 4.35 4.31 2bbnA19 LEU 112 HB2 -0.05 0.05 0.22 -0.04 1.64 1.81 2bbnA19 LEU 112 HB3 -0.07 -0.09 0.16 -0.04 1.64 1.59 2bbnA19 LEU 112 HG -0.14 -0.01 -0.20 -0.04 1.64 1.25 2bbnA19 LEU 112 HD13 -0.15 0.02 -0.02 -0.04 0.93 0.75 2bbnA19 LEU 112 HD23 -0.24 -0.02 -0.04 -0.04 0.89 0.55 2bbnA19 GLY 113 H -0.04 0.28 -0.39 -0.55 8.43 7.74 2bbnA19 GLY 113 HA2 -0.02 -0.08 0.33 -0.51 4.01 3.73 2bbnA19 GLY 113 HA3 -0.01 0.18 0.83 -0.51 4.01 4.49 2bbnA19 GLU 114 H -0.01 0.12 0.16 -0.55 8.60 8.32 2bbnA19 GLU 114 HA -0.00 0.22 0.49 -0.75 4.29 4.25 2bbnA19 GLU 114 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 2bbnA19 GLU 114 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.09 2bbnA19 GLU 114 HG2 -0.01 0.32 0.15 -0.04 2.34 2.76 2bbnA19 GLU 114 HG3 -0.01 -0.05 0.16 -0.04 2.34 2.40 2bbnA19 LYS 115 H -0.01 0.00 -0.77 -0.55 8.42 7.09 2bbnA19 LYS 115 HA -0.00 0.06 0.40 -0.75 4.32 4.03 2bbnA19 LYS 115 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 2bbnA19 LYS 115 HB3 -0.00 0.03 0.09 -0.04 1.79 1.87 2bbnA19 LYS 115 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.47 2bbnA19 LYS 115 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 2bbnA19 LYS 115 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2bbnA19 LYS 115 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 2bbnA19 LYS 115 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2bbnA19 LYS 115 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2bbnA19 LEU 116 H 0.00 0.49 -1.19 -0.55 8.37 7.13 2bbnA19 LEU 116 HA 0.00 -0.02 0.81 -0.75 4.35 4.39 2bbnA19 LEU 116 HB2 0.01 0.14 0.01 -0.04 1.64 1.76 2bbnA19 LEU 116 HB3 0.01 -0.17 -0.08 -0.04 1.64 1.36 2bbnA19 LEU 116 HG 0.00 -0.05 -0.60 -0.04 1.64 0.95 2bbnA19 LEU 116 HD13 0.01 0.03 -0.18 -0.04 0.93 0.74 2bbnA19 LEU 116 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2bbnA19 THR 117 H 0.00 0.05 0.00 -0.55 8.28 7.79 2bbnA19 THR 117 HA 0.00 0.26 0.64 -0.75 4.39 4.54 2bbnA19 THR 117 HB 0.00 -0.08 0.20 -0.04 4.32 4.41 2bbnA19 THR 117 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 2bbnA19 ASP 118 H 0.00 -0.05 0.19 -0.55 8.40 7.99 2bbnA19 ASP 118 HA 0.01 0.24 0.74 -0.75 4.63 4.86 2bbnA19 ASP 118 HB2 0.00 0.16 -0.10 -0.04 2.71 2.74 2bbnA19 ASP 118 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 2bbnA19 GLU 119 H 0.00 0.10 0.20 -0.55 8.60 8.35 2bbnA19 GLU 119 HA 0.00 0.11 0.38 -0.75 4.29 4.03 2bbnA19 GLU 119 HB2 0.00 -0.02 0.09 -0.04 2.09 2.13 2bbnA19 GLU 119 HB3 0.00 0.10 0.07 -0.04 1.99 2.12 2bbnA19 GLU 119 HG2 0.00 0.03 0.08 -0.04 2.34 2.41 2bbnA19 GLU 119 HG3 0.00 -0.06 0.14 -0.04 2.34 2.38 2bbnA19 GLU 120 H 0.00 -0.09 -0.39 -0.55 8.60 7.57 2bbnA19 GLU 120 HA 0.00 0.15 0.39 -0.75 4.29 4.07 2bbnA19 GLU 120 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2bbnA19 GLU 120 HB3 0.00 -0.10 0.04 -0.04 1.99 1.89 2bbnA19 GLU 120 HG2 0.00 0.10 -0.04 -0.04 2.34 2.36 2bbnA19 GLU 120 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 2bbnA19 VAL 121 H 0.00 0.09 -0.15 -0.55 8.24 7.63 2bbnA19 VAL 121 HA -0.00 0.08 0.33 -0.75 4.13 3.78 2bbnA19 VAL 121 HB 0.00 0.03 0.07 -0.04 2.12 2.18 2bbnA19 VAL 121 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 2bbnA19 VAL 121 HG23 0.01 0.02 -0.05 -0.04 0.95 0.88 2bbnA19 ASP 122 H 0.00 0.60 -0.24 -0.55 8.40 8.22 2bbnA19 ASP 122 HA 0.01 -0.04 0.33 -0.75 4.63 4.17 2bbnA19 ASP 122 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2bbnA19 ASP 122 HB3 0.00 0.06 0.08 -0.04 2.70 2.81 2bbnA19 GLU 123 H 0.00 0.49 -0.28 -0.55 8.60 8.27 2bbnA19 GLU 123 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 2bbnA19 GLU 123 HB2 0.00 0.01 0.17 -0.04 2.09 2.24 2bbnA19 GLU 123 HB3 -0.00 0.12 0.13 -0.04 1.99 2.19 2bbnA19 GLU 123 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2bbnA19 GLU 123 HG3 -0.00 -0.03 0.13 -0.04 2.34 2.40 2bbnA19 MET 124 H -0.00 0.35 -0.37 -0.55 8.47 7.90 2bbnA19 MET 124 HA -0.01 0.06 0.48 -0.75 4.52 4.29 2bbnA19 MET 124 HB2 -0.01 0.02 0.21 -0.04 2.15 2.33 2bbnA19 MET 124 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 2bbnA19 MET 124 HG2 -0.01 -0.00 -0.05 -0.04 2.63 2.53 2bbnA19 MET 124 HG3 -0.00 0.19 -0.04 -0.04 2.56 2.66 2bbnA19 MET 124 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2bbnA19 ILE 125 H -0.00 0.68 0.08 -0.55 8.25 8.45 2bbnA19 ILE 125 HA -0.00 -0.02 0.33 -0.75 4.18 3.73 2bbnA19 ILE 125 HB 0.00 0.05 0.09 -0.04 1.89 1.99 2bbnA19 ILE 125 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.35 2bbnA19 ILE 125 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 2bbnA19 ILE 125 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 2bbnA19 ILE 125 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 2bbnA19 ARG 126 H 0.01 0.51 -0.18 -0.55 8.46 8.24 2bbnA19 ARG 126 HA 0.01 -0.05 0.30 -0.75 4.34 3.85 2bbnA19 ARG 126 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 2bbnA19 ARG 126 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.70 2bbnA19 ARG 126 HG2 0.01 -0.08 0.07 -0.04 1.67 1.63 2bbnA19 ARG 126 HG3 0.01 0.02 -0.04 -0.04 1.67 1.62 2bbnA19 ARG 126 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 2bbnA19 ARG 126 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 2bbnA19 GLU 127 H 0.00 0.36 -0.23 -0.55 8.60 8.18 2bbnA19 GLU 127 HA -0.00 -0.02 0.28 -0.75 4.29 3.80 2bbnA19 GLU 127 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 2bbnA19 GLU 127 HB3 -0.01 0.08 0.12 -0.04 1.99 2.14 2bbnA19 GLU 127 HG2 -0.01 0.03 -0.21 -0.04 2.34 2.10 2bbnA19 GLU 127 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2bbnA19 ALA 128 H -0.00 0.39 -0.41 -0.55 8.40 7.83 2bbnA19 ALA 128 HA -0.01 -0.05 0.28 -0.75 4.34 3.80 2bbnA19 ALA 128 HB3 -0.00 -0.05 0.09 -0.04 1.41 1.41 2bbnA19 ASP 129 H 0.02 0.31 -0.08 -0.55 8.40 8.10 2bbnA19 ASP 129 HA 0.02 -0.20 0.38 -0.75 4.63 4.08 2bbnA19 ASP 129 HB2 0.02 0.30 0.07 -0.04 2.71 3.06 2bbnA19 ASP 129 HB3 0.02 -0.42 0.03 -0.04 2.70 2.30 2bbnA19 ILE 130 H 0.02 -0.09 0.26 -0.55 8.25 7.88 2bbnA19 ILE 130 HA 0.01 0.32 0.74 -0.75 4.18 4.49 2bbnA19 ILE 130 HB 0.01 -0.16 0.18 -0.04 1.89 1.88 2bbnA19 ILE 130 HG12 -0.00 0.34 0.02 -0.04 1.49 1.81 2bbnA19 ILE 130 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.15 2bbnA19 ILE 130 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2bbnA19 ILE 130 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 2bbnA19 ASP 131 H 0.02 -0.11 0.08 -0.55 8.40 7.84 2bbnA19 ASP 131 HA 0.01 0.15 0.49 -0.75 4.63 4.53 2bbnA19 ASP 131 HB2 0.02 0.05 -0.06 -0.04 2.71 2.67 2bbnA19 ASP 131 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2bbnA19 GLY 132 H 0.02 -0.17 -0.05 -0.55 8.43 7.68 2bbnA19 GLY 132 HA2 0.01 0.12 0.09 -0.51 4.01 3.73 2bbnA19 GLY 132 HA3 0.01 0.21 0.70 -0.51 4.01 4.43 2bbnA19 ASP 133 H 0.02 -0.02 0.05 -0.55 8.40 7.91 2bbnA19 ASP 133 HA 0.02 0.22 0.75 -0.75 4.63 4.87 2bbnA19 ASP 133 HB2 0.04 -0.05 0.25 -0.04 2.71 2.90 2bbnA19 ASP 133 HB3 0.04 0.01 0.09 -0.04 2.70 2.79 2bbnA19 GLY 134 H 0.04 0.14 0.09 -0.55 8.43 8.16 2bbnA19 GLY 134 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 2bbnA19 GLY 134 HA3 0.04 0.11 0.53 -0.51 4.01 4.17 2bbnA19 GLN 135 H 0.07 0.05 0.08 -0.55 8.47 8.13 2bbnA19 GLN 135 HA 0.07 0.20 0.81 -0.75 4.36 4.70 2bbnA19 GLN 135 HB2 0.26 0.13 0.21 -0.04 2.15 2.71 2bbnA19 GLN 135 HB3 0.20 -0.04 0.11 -0.04 2.02 2.25 2bbnA19 GLN 135 HG2 0.11 -0.10 0.00 -0.04 2.40 2.37 2bbnA19 GLN 135 HG3 0.18 0.03 -0.04 -0.04 2.39 2.52 2bbnA19 GLN 135 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 2bbnA19 GLN 135 HE22 0.03 0.03 -0.04 -0.04 7.69 7.68 2bbnA19 VAL 136 H 0.08 0.27 0.27 -0.55 8.24 8.31 2bbnA19 VAL 136 HA 0.09 0.15 0.84 -0.75 4.13 4.46 2bbnA19 VAL 136 HB 0.04 -0.08 0.13 -0.04 2.12 2.18 2bbnA19 VAL 136 HG13 0.17 0.01 0.02 -0.04 0.97 1.12 2bbnA19 VAL 136 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 2bbnA19 ASN 137 H 0.15 0.13 0.20 -0.55 8.53 8.46 2bbnA19 ASN 137 HA 0.22 0.34 0.81 -0.75 4.76 5.39 2bbnA19 ASN 137 HB2 0.13 -0.03 -0.01 -0.04 2.88 2.93 2bbnA19 ASN 137 HB3 0.16 -0.14 0.12 -0.04 2.79 2.89 2bbnA19 ASN 137 HD21 0.14 -0.07 0.04 -0.04 7.03 7.10 2bbnA19 ASN 137 HD22 0.11 0.05 -0.03 -0.04 7.74 7.83 2bbnA19 TYR 138 H 0.27 0.20 0.15 -0.55 8.29 8.36 2bbnA19 TYR 138 HA -0.14 0.18 0.46 -0.75 4.56 4.31 2bbnA19 TYR 138 HB2 0.00 0.06 0.19 -0.04 3.06 3.27 2bbnA19 TYR 138 HB3 -0.04 -0.02 0.09 -0.04 2.98 2.96 2bbnA19 TYR 138 HD2 -0.13 -0.01 -0.03 -0.04 7.15 6.94 2bbnA19 TYR 138 HE2 -0.22 0.02 -0.03 -0.04 6.85 6.58 2bbnA19 GLU 139 H 0.18 0.11 0.03 -0.55 8.60 8.38 2bbnA19 GLU 139 HA 0.10 0.11 0.37 -0.75 4.29 4.11 2bbnA19 GLU 139 HB2 0.08 -0.00 0.14 -0.04 2.09 2.26 2bbnA19 GLU 139 HB3 0.07 0.01 0.01 -0.04 1.99 2.04 2bbnA19 GLU 139 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 2bbnA19 GLU 139 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 2bbnA19 GLU 140 H 0.12 -0.01 -0.33 -0.55 8.60 7.84 2bbnA19 GLU 140 HA 0.05 0.11 0.40 -0.75 4.29 4.09 2bbnA19 GLU 140 HB2 0.11 -0.16 0.11 -0.04 2.09 2.11 2bbnA19 GLU 140 HB3 0.08 0.11 -0.06 -0.04 1.99 2.08 2bbnA19 GLU 140 HG2 0.04 0.11 0.04 -0.04 2.34 2.49 2bbnA19 GLU 140 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 2bbnA19 PHE 141 H 0.23 0.43 -0.20 -0.55 8.34 8.24 2bbnA19 PHE 141 HA 0.01 0.01 0.37 -0.75 4.62 4.25 2bbnA19 PHE 141 HB2 0.08 0.01 0.14 -0.04 3.15 3.34 2bbnA19 PHE 141 HB3 -0.10 0.06 0.21 -0.04 3.06 3.19 2bbnA19 PHE 141 HD2 -0.05 -0.01 -0.18 -0.04 7.28 7.00 2bbnA19 PHE 141 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.20 2bbnA19 PHE 141 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 2bbnA19 VAL 142 H 0.19 0.42 -0.46 -0.55 8.24 7.84 2bbnA19 VAL 142 HA 0.07 0.06 0.42 -0.75 4.13 3.93 2bbnA19 VAL 142 HB 0.10 0.14 0.19 -0.04 2.12 2.52 2bbnA19 VAL 142 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 2bbnA19 VAL 142 HG23 0.22 -0.01 -0.04 -0.04 0.95 1.09 2bbnA19 THR 143 H 0.03 0.44 0.06 -0.55 8.28 8.25 2bbnA19 THR 143 HA -0.01 -0.01 0.22 -0.75 4.39 3.85 2bbnA19 THR 143 HB 0.02 -0.01 0.16 -0.04 4.32 4.45 2bbnA19 THR 143 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.08 2bbnA19 MET 144 H -0.08 0.25 -0.85 -0.55 8.47 7.24 2bbnA19 MET 144 HA -0.08 0.04 0.43 -0.75 4.52 4.16 2bbnA19 MET 144 HB2 -0.26 0.09 0.13 -0.04 2.15 2.07 2bbnA19 MET 144 HB3 -0.25 -0.05 -0.03 -0.04 2.03 1.66 2bbnA19 MET 144 HG2 -0.05 0.01 -0.05 -0.04 2.63 2.50 2bbnA19 MET 144 HG3 -0.07 -0.15 -0.10 -0.04 2.56 2.21 2bbnA19 MET 144 HE3 -0.09 -0.02 -0.04 -0.04 2.10 1.91 2bbnA19 MET 145 H -0.29 0.39 -0.03 -0.55 8.47 8.00 2bbnA19 MET 145 HA -0.11 0.14 0.77 -0.75 4.52 4.57 2bbnA19 MET 145 HB2 -0.33 0.04 0.17 -0.04 2.15 1.99 2bbnA19 MET 145 HB3 -0.10 -0.08 0.21 -0.04 2.03 2.01 2bbnA19 MET 145 HG2 -0.13 -0.02 -0.02 -0.04 2.63 2.42 2bbnA19 MET 145 HG3 -0.28 -0.03 -0.25 -0.04 2.56 1.96 2bbnA19 MET 145 HE3 -0.59 0.02 -0.01 -0.04 2.10 1.48 2bbnA19 THR 146 H -0.06 0.41 -0.55 -0.55 8.28 7.54 2bbnA19 THR 146 HA -0.01 0.00 0.46 -0.75 4.39 4.09 2bbnA19 THR 146 HB 0.00 -0.07 -0.25 -0.04 4.32 3.96 2bbnA19 THR 146 HG23 0.02 -0.07 0.07 -0.04 1.22 1.20 2bbnA19 SER 147 H 0.00 0.03 0.04 -0.55 8.46 7.99 2bbnA19 SER 147 HA 0.00 -0.10 0.37 -0.75 4.49 4.01 2bbnA19 SER 147 HB2 -0.01 0.29 0.32 -0.04 3.95 4.51 2bbnA19 SER 147 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.90 2bbnA19 LYS 148 H 0.00 0.00 -0.01 -0.55 8.42 7.86 2bbnA19 LYS 148 HA -0.00 0.14 0.25 -0.75 4.32 3.95 2bbnA19 LYS 148 HB2 0.00 -0.04 0.00 -0.04 1.87 1.80 2bbnA19 LYS 148 HB3 -0.01 0.32 -0.12 -0.04 1.79 1.94 2bbnA19 LYS 148 HG2 -0.00 0.05 -0.61 -0.04 1.46 0.86 2bbnA19 LYS 148 HG3 0.00 -0.09 -0.14 -0.04 1.46 1.20 2bbnA19 LYS 148 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.56 2bbnA19 LYS 148 HD3 0.00 0.06 -0.12 -0.04 1.68 1.58 2bbnA19 LYS 148 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2bbnA19 LYS 148 HE3 0.01 0.07 -0.15 -0.04 2.99 2.88