============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 11 1.040 28.573 25.253 35.186 -99.200 -91.000 TRP6 11 1.020 29.242 24.184 37.167 -99.200 -91.000 TYR 16 0.840 14.849 26.379 35.742 -99.200 -91.000 HIS 29 0.900 30.507 25.107 29.019 -99.200 -91.000 PHE 30 1.000 21.877 20.258 32.836 -99.200 -91.000 HIS 60 0.900 22.145 3.985 36.059 -99.200 -91.000 PHE 62 1.000 18.054 5.311 35.859 -99.200 -91.000 TYR 73 0.840 16.083 16.814 26.161 -99.200 -91.000 HIS 83 0.900 5.088 33.435 18.375 -99.200 -91.000 PHE 104 1.000 13.717 21.429 24.766 -99.200 -91.000 PHE 120 1.000 21.820 25.617 12.260 -99.200 -91.000 TYR 146 0.840 23.024 12.618 0.542 -99.200 -91.000 HIS 162 0.900 21.342 25.407 3.306 -99.200 -91.000 PHE 186 1.000 13.117 19.338 19.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8bB1 THR 2 HA 0.00 0.05 0.20 -0.75 4.39 3.89 1o8bB1 THR 2 HB 0.01 -0.07 0.10 -0.04 4.32 4.32 1o8bB1 THR 2 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 1o8bB1 GLN 3 H 0.01 0.19 0.13 -0.55 8.47 8.25 1o8bB1 GLN 3 HA 0.00 0.09 0.47 -0.75 4.36 4.17 1o8bB1 GLN 3 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1o8bB1 GLN 3 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1o8bB1 GLN 3 HG2 0.02 -0.05 -0.06 -0.04 2.40 2.27 1o8bB1 GLN 3 HG3 0.01 -0.02 0.09 -0.04 2.39 2.44 1o8bB1 GLN 3 HE21 0.02 0.08 0.00 -0.04 6.97 7.04 1o8bB1 GLN 3 HE22 0.01 -0.08 0.01 -0.04 7.69 7.60 1o8bB1 ASP 4 H 0.02 0.12 -0.16 -0.55 8.40 7.83 1o8bB1 ASP 4 HA 0.06 0.06 0.47 -0.75 4.63 4.47 1o8bB1 ASP 4 HB2 0.07 0.00 0.07 -0.04 2.71 2.82 1o8bB1 ASP 4 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 1o8bB1 GLU 5 H -0.01 0.21 -0.34 -0.55 8.60 7.91 1o8bB1 GLU 5 HA -0.09 0.06 0.54 -0.75 4.29 4.05 1o8bB1 GLU 5 HB2 -0.03 0.26 0.09 -0.04 2.09 2.37 1o8bB1 GLU 5 HB3 -0.05 0.00 0.03 -0.04 1.99 1.94 1o8bB1 GLU 5 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.25 1o8bB1 GLU 5 HG3 -0.01 -0.14 -0.01 -0.04 2.34 2.13 1o8bB1 LEU 6 H -0.02 0.47 -0.16 -0.55 8.37 8.11 1o8bB1 LEU 6 HA -0.02 0.08 0.50 -0.75 4.35 4.15 1o8bB1 LEU 6 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1o8bB1 LEU 6 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.53 1o8bB1 LEU 6 HG -0.01 0.21 -0.05 -0.04 1.64 1.75 1o8bB1 LEU 6 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1o8bB1 LEU 6 HD23 -0.01 -0.02 -0.36 -0.04 0.89 0.46 1o8bB1 LYS 7 H -0.03 0.49 -0.14 -0.55 8.42 8.19 1o8bB1 LYS 7 HA 0.00 -0.02 0.43 -0.75 4.32 3.98 1o8bB1 LYS 7 HB2 0.01 0.16 0.15 -0.04 1.87 2.15 1o8bB1 LYS 7 HB3 0.15 -0.03 -0.00 -0.04 1.79 1.87 1o8bB1 LYS 7 HG2 0.04 -0.11 0.02 -0.04 1.46 1.37 1o8bB1 LYS 7 HG3 0.02 0.18 0.07 -0.04 1.46 1.69 1o8bB1 LYS 7 HD2 0.09 0.00 -0.09 -0.04 1.69 1.65 1o8bB1 LYS 7 HD3 0.11 -0.06 -0.22 -0.04 1.68 1.47 1o8bB1 LYS 7 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.94 1o8bB1 LYS 7 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 1o8bB1 LYS 8 H -0.32 0.53 -0.18 -0.55 8.42 7.90 1o8bB1 LYS 8 HA -0.39 -0.01 0.45 -0.75 4.32 3.62 1o8bB1 LYS 8 HB2 -0.59 0.02 0.12 -0.04 1.87 1.38 1o8bB1 LYS 8 HB3 -0.20 0.10 0.16 -0.04 1.79 1.81 1o8bB1 LYS 8 HG2 -0.20 0.02 -0.17 -0.04 1.46 1.07 1o8bB1 LYS 8 HG3 0.14 -0.02 0.02 -0.04 1.46 1.56 1o8bB1 LYS 8 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1o8bB1 LYS 8 HD3 -0.13 0.00 -0.03 -0.04 1.68 1.48 1o8bB1 LYS 8 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1o8bB1 LYS 8 HE3 -0.19 0.00 -0.04 -0.04 2.99 2.72 1o8bB1 ALA 9 H -0.06 0.53 -0.24 -0.55 8.40 8.08 1o8bB1 ALA 9 HA 0.04 0.04 0.33 -0.75 4.34 3.99 1o8bB1 ALA 9 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 1o8bB1 VAL 10 H 0.03 0.40 -0.29 -0.55 8.24 7.83 1o8bB1 VAL 10 HA 0.06 0.08 0.29 -0.75 4.13 3.81 1o8bB1 VAL 10 HB 0.00 0.01 -0.04 -0.04 2.12 2.05 1o8bB1 VAL 10 HG13 0.01 0.04 -0.24 -0.04 0.97 0.74 1o8bB1 VAL 10 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 1o8bB1 GLY 11 H 0.12 0.56 -0.18 -0.55 8.43 8.39 1o8bB1 GLY 11 HA2 0.10 -0.01 0.31 -0.51 4.01 3.89 1o8bB1 GLY 11 HA3 0.20 -0.02 0.14 -0.51 4.01 3.82 1o8bB1 TRP 12 H 0.43 0.55 -0.28 -0.55 7.97 8.13 1o8bB1 TRP 12 HA 0.12 0.09 0.56 -0.75 4.62 4.63 1o8bB1 TRP 12 HB2 0.03 0.09 0.06 -0.04 3.23 3.37 1o8bB1 TRP 12 HB3 0.04 -0.02 -0.01 -0.04 3.23 3.19 1o8bB1 TRP 12 HD1 0.05 0.11 0.02 -0.04 7.22 7.36 1o8bB1 TRP 12 HE1 0.12 -0.07 -0.02 -0.04 10.20 10.20 1o8bB1 TRP 12 HE3 0.03 -0.00 0.00 -0.04 7.59 7.58 1o8bB1 TRP 12 HZ2 0.03 -0.03 -0.17 -0.04 7.44 7.22 1o8bB1 TRP 12 HZ3 0.01 0.03 0.01 -0.04 7.13 7.14 1o8bB1 TRP 12 HH2 0.00 0.04 -0.07 -0.04 7.19 7.12 1o8bB1 ALA 13 H 0.21 0.50 -0.14 -0.55 8.40 8.42 1o8bB1 ALA 13 HA 0.15 0.02 0.43 -0.75 4.34 4.19 1o8bB1 ALA 13 HB3 0.11 0.01 0.07 -0.04 1.41 1.55 1o8bB1 ALA 14 H 0.12 0.38 -0.54 -0.55 8.40 7.81 1o8bB1 ALA 14 HA 0.19 0.02 0.32 -0.75 4.34 4.11 1o8bB1 ALA 14 HB3 -0.21 0.04 0.01 -0.04 1.41 1.21 1o8bB1 LEU 15 H 0.18 0.47 -0.52 -0.55 8.37 7.96 1o8bB1 LEU 15 HA 0.20 0.04 0.31 -0.75 4.35 4.14 1o8bB1 LEU 15 HB2 0.12 0.13 0.04 -0.04 1.64 1.89 1o8bB1 LEU 15 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.56 1o8bB1 LEU 15 HG -0.08 0.00 0.05 -0.04 1.64 1.57 1o8bB1 LEU 15 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 1o8bB1 LEU 15 HD23 -0.08 -0.02 -0.21 -0.04 0.89 0.54 1o8bB1 GLN 16 H 0.11 0.39 -0.38 -0.55 8.47 8.04 1o8bB1 GLN 16 HA -0.04 0.00 0.35 -0.75 4.36 3.93 1o8bB1 GLN 16 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 1o8bB1 GLN 16 HB3 -0.20 0.05 -0.00 -0.04 2.02 1.83 1o8bB1 GLN 16 HG2 -0.49 -0.01 -0.15 -0.04 2.40 1.71 1o8bB1 GLN 16 HG3 -0.17 -0.02 0.06 -0.04 2.39 2.22 1o8bB1 GLN 16 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1o8bB1 GLN 16 HE22 -0.11 0.05 -0.05 -0.04 7.69 7.54 1o8bB1 TYR 17 H 0.23 0.47 -0.66 -0.55 8.29 7.78 1o8bB1 TYR 17 HA 0.01 0.10 0.35 -0.75 4.56 4.26 1o8bB1 TYR 17 HB2 -0.03 0.16 0.04 -0.04 3.06 3.19 1o8bB1 TYR 17 HB3 -0.01 -0.06 -0.01 -0.04 2.98 2.85 1o8bB1 TYR 17 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 1o8bB1 TYR 17 HE2 0.00 -0.01 -0.13 -0.04 6.85 6.67 1o8bB1 THR 22 HA -0.01 -0.04 0.23 -0.75 4.39 3.82 1o8bB1 THR 22 HB 0.01 -0.09 0.18 -0.04 4.32 4.37 1o8bB1 THR 22 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 1o8bB1 ILE 23 H -0.03 0.12 0.11 -0.55 8.25 7.90 1o8bB1 ILE 23 HA 0.03 0.28 0.83 -0.75 4.18 4.58 1o8bB1 ILE 23 HB -0.11 -0.04 0.11 -0.04 1.89 1.81 1o8bB1 ILE 23 HG12 -0.20 0.03 -0.25 -0.04 1.49 1.04 1o8bB1 ILE 23 HG13 -0.15 -0.06 -0.22 -0.04 1.21 0.74 1o8bB1 ILE 23 HG23 -0.05 -0.01 -0.38 -0.04 0.93 0.45 1o8bB1 ILE 23 HD13 -0.67 0.00 -0.10 -0.04 0.88 0.07 1o8bB1 VAL 24 H 0.06 0.64 0.30 -0.55 8.24 8.70 1o8bB1 VAL 24 HA 0.06 0.07 0.76 -0.75 4.13 4.27 1o8bB1 VAL 24 HB 0.07 -0.02 0.08 -0.04 2.12 2.21 1o8bB1 VAL 24 HG13 0.20 0.02 -0.16 -0.04 0.97 0.99 1o8bB1 VAL 24 HG23 0.06 0.05 -0.15 -0.04 0.95 0.86 1o8bB1 GLY 25 H 0.08 0.51 0.32 -0.55 8.43 8.79 1o8bB1 GLY 25 HA2 0.16 0.08 0.86 -0.51 4.01 4.59 1o8bB1 GLY 25 HA3 0.24 0.07 0.52 -0.51 4.01 4.32 1o8bB1 VAL 26 H 0.16 0.68 0.40 -0.55 8.24 8.94 1o8bB1 VAL 26 HA 0.01 0.17 1.02 -0.75 4.13 4.56 1o8bB1 VAL 26 HB 0.06 -0.07 0.12 -0.04 2.12 2.19 1o8bB1 VAL 26 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1o8bB1 VAL 26 HG23 0.10 0.06 -0.24 -0.04 0.95 0.82 1o8bB1 GLY 27 H -0.23 0.54 0.33 -0.55 8.43 8.53 1o8bB1 GLY 27 HA2 -0.00 0.07 0.50 -0.51 4.01 4.06 1o8bB1 GLY 27 HA3 -0.26 -0.02 0.53 -0.51 4.01 3.76 1o8bB1 THR 28 H -0.03 0.25 0.29 -0.55 8.28 8.24 1o8bB1 THR 28 HA 0.00 0.17 0.79 -0.75 4.39 4.60 1o8bB1 THR 28 HB 0.03 0.03 0.01 -0.04 4.32 4.35 1o8bB1 THR 28 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 1o8bB1 GLY 29 H 0.00 0.18 0.13 -0.55 8.43 8.20 1o8bB1 GLY 29 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 1o8bB1 GLY 29 HA3 -0.00 0.19 0.85 -0.51 4.01 4.54 1o8bB1 SER 30 H 0.01 0.22 0.16 -0.55 8.46 8.31 1o8bB1 SER 30 HA -0.01 0.13 0.38 -0.75 4.49 4.24 1o8bB1 SER 30 HB2 0.04 0.07 0.09 -0.04 3.95 4.10 1o8bB1 SER 30 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1o8bB1 THR 31 H 0.03 0.06 -0.15 -0.55 8.28 7.67 1o8bB1 THR 31 HA 0.19 0.16 0.62 -0.75 4.39 4.60 1o8bB1 THR 31 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 1o8bB1 THR 31 HG23 0.03 0.04 -0.21 -0.04 1.22 1.04 1o8bB1 ALA 32 H 0.01 0.04 -0.27 -0.55 8.40 7.64 1o8bB1 ALA 32 HA 0.05 0.13 0.25 -0.75 4.34 4.01 1o8bB1 ALA 32 HB3 -0.02 0.01 -0.28 -0.04 1.41 1.08 1o8bB1 ALA 33 H 0.00 0.26 -0.57 -0.55 8.40 7.55 1o8bB1 ALA 33 HA -0.04 0.04 0.29 -0.75 4.34 3.88 1o8bB1 ALA 33 HB3 -0.10 0.04 -0.00 -0.04 1.41 1.30 1o8bB1 HIS 34 H 0.09 0.33 -0.36 -0.55 8.41 7.92 1o8bB1 HIS 34 HA 0.11 0.06 0.52 -0.75 4.63 4.56 1o8bB1 HIS 34 HB2 0.12 0.20 0.09 -0.04 3.26 3.63 1o8bB1 HIS 34 HB3 0.28 0.00 0.02 -0.04 3.20 3.46 1o8bB1 HIS 34 HD2 0.07 0.06 0.02 -0.04 6.97 7.07 1o8bB1 HIS 34 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.75 1o8bB1 PHE 35 H 0.18 0.24 -0.20 -0.55 8.34 8.01 1o8bB1 PHE 35 HA -0.26 0.21 0.37 -0.75 4.62 4.18 1o8bB1 PHE 35 HB2 -0.09 -0.05 0.09 -0.04 3.15 3.06 1o8bB1 PHE 35 HB3 -0.11 0.07 0.10 -0.04 3.06 3.08 1o8bB1 PHE 35 HD2 -0.15 0.12 -0.01 -0.04 7.28 7.21 1o8bB1 PHE 35 HE2 -0.10 0.03 -0.17 -0.04 7.38 7.10 1o8bB1 PHE 35 HZ -0.07 0.04 -0.11 -0.04 7.32 7.14 1o8bB1 ILE 36 H -0.09 0.41 -0.27 -0.55 8.25 7.75 1o8bB1 ILE 36 HA -0.43 0.06 0.40 -0.75 4.18 3.46 1o8bB1 ILE 36 HB -0.11 0.10 0.10 -0.04 1.89 1.94 1o8bB1 ILE 36 HG12 -0.11 0.02 -0.05 -0.04 1.49 1.31 1o8bB1 ILE 36 HG13 -0.04 0.08 -0.04 -0.04 1.21 1.16 1o8bB1 ILE 36 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 1o8bB1 ILE 36 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 1o8bB1 ASP 37 H -0.15 0.37 -0.20 -0.55 8.40 7.87 1o8bB1 ASP 37 HA -0.10 0.03 0.34 -0.75 4.63 4.15 1o8bB1 ASP 37 HB2 0.08 0.15 0.14 -0.04 2.71 3.05 1o8bB1 ASP 37 HB3 0.28 -0.03 -0.05 -0.04 2.70 2.86 1o8bB1 ALA 38 H -0.85 0.44 -0.26 -0.55 8.40 7.19 1o8bB1 ALA 38 HA -2.18 -0.03 0.40 -0.75 4.34 1.78 1o8bB1 ALA 38 HB3 -1.27 0.02 0.05 -0.04 1.41 0.18 1o8bB1 LEU 39 H -0.71 0.61 -0.13 -0.55 8.37 7.59 1o8bB1 LEU 39 HA -0.34 -0.00 0.38 -0.75 4.35 3.63 1o8bB1 LEU 39 HB2 -0.94 0.04 0.08 -0.04 1.64 0.79 1o8bB1 LEU 39 HB3 -0.41 0.04 0.04 -0.04 1.64 1.28 1o8bB1 LEU 39 HG -0.19 0.05 -0.07 -0.04 1.64 1.39 1o8bB1 LEU 39 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.65 1o8bB1 LEU 39 HD23 -0.23 -0.03 -0.11 -0.04 0.89 0.49 1o8bB1 GLY 40 H -0.28 0.43 -0.32 -0.55 8.43 7.71 1o8bB1 GLY 40 HA2 -0.10 0.05 0.42 -0.51 4.01 3.86 1o8bB1 GLY 40 HA3 -0.10 -0.05 0.31 -0.51 4.01 3.66 1o8bB1 THR 41 H -0.16 0.40 -0.40 -0.55 8.28 7.58 1o8bB1 THR 41 HA 0.01 0.00 0.31 -0.75 4.39 3.96 1o8bB1 THR 41 HB 0.08 -0.11 0.12 -0.04 4.32 4.37 1o8bB1 THR 41 HG23 0.20 -0.00 0.05 -0.04 1.22 1.43 1o8bB1 LYS 43 HA -0.02 -0.05 0.26 -0.75 4.32 3.76 1o8bB1 LYS 43 HB2 -0.03 0.19 0.16 -0.04 1.87 2.16 1o8bB1 LYS 43 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.73 1o8bB1 LYS 43 HG2 -0.00 -0.11 -0.28 -0.04 1.46 1.03 1o8bB1 LYS 43 HG3 -0.01 0.14 0.05 -0.04 1.46 1.61 1o8bB1 LYS 43 HD2 -0.00 -0.12 0.01 -0.04 1.69 1.53 1o8bB1 LYS 43 HD3 -0.01 0.29 0.05 -0.04 1.68 1.97 1o8bB1 LYS 43 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 1o8bB1 LYS 43 HE3 -0.00 0.11 0.00 -0.04 2.99 3.06 1o8bB1 GLY 44 H -0.00 0.21 0.30 -0.55 8.43 8.39 1o8bB1 GLY 44 HA2 0.00 0.17 0.75 -0.51 4.01 4.42 1o8bB1 GLY 44 HA3 0.00 -0.07 0.40 -0.51 4.01 3.84 1o8bB1 GLN 45 H 0.00 0.14 -0.17 -0.55 8.47 7.89 1o8bB1 GLN 45 HA 0.01 0.16 0.88 -0.75 4.36 4.66 1o8bB1 GLN 45 HB2 0.00 0.07 -0.04 -0.04 2.15 2.13 1o8bB1 GLN 45 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 1o8bB1 GLN 45 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 1o8bB1 GLN 45 HG3 0.00 -0.05 -0.13 -0.04 2.39 2.17 1o8bB1 GLN 45 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1o8bB1 GLN 45 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 1o8bB1 ILE 46 H 0.01 0.10 -0.06 -0.55 8.25 7.76 1o8bB1 ILE 46 HA 0.02 0.32 1.04 -0.75 4.18 4.80 1o8bB1 ILE 46 HB 0.04 0.13 0.23 -0.04 1.89 2.25 1o8bB1 ILE 46 HG12 -0.00 -0.00 0.00 -0.04 1.49 1.45 1o8bB1 ILE 46 HG13 0.03 -0.01 -0.21 -0.04 1.21 0.98 1o8bB1 ILE 46 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1o8bB1 ILE 46 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 1o8bB1 GLU 47 H 0.05 0.58 0.27 -0.55 8.60 8.95 1o8bB1 GLU 47 HA 0.09 0.07 0.59 -0.75 4.29 4.29 1o8bB1 GLU 47 HB2 0.04 0.02 0.03 -0.04 2.09 2.13 1o8bB1 GLU 47 HB3 0.04 -0.01 -0.16 -0.04 1.99 1.82 1o8bB1 GLU 47 HG2 0.27 -0.03 -0.16 -0.04 2.34 2.38 1o8bB1 GLU 47 HG3 0.12 -0.01 0.03 -0.04 2.34 2.44 1o8bB1 GLY 48 H 0.13 0.42 0.22 -0.55 8.43 8.65 1o8bB1 GLY 48 HA2 0.16 0.02 0.31 -0.51 4.01 3.99 1o8bB1 GLY 48 HA3 0.47 0.08 0.56 -0.51 4.01 4.61 1o8bB1 ALA 49 H 0.28 0.58 0.39 -0.55 8.40 9.09 1o8bB1 ALA 49 HA 0.12 0.10 0.85 -0.75 4.34 4.66 1o8bB1 ALA 49 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 1o8bB1 VAL 50 H 0.10 0.63 0.28 -0.55 8.24 8.70 1o8bB1 VAL 50 HA 0.10 0.28 0.81 -0.75 4.13 4.57 1o8bB1 VAL 50 HB 0.08 -0.01 0.07 -0.04 2.12 2.22 1o8bB1 VAL 50 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1o8bB1 VAL 50 HG23 0.07 0.03 -0.27 -0.04 0.95 0.73 1o8bB1 SER 51 H 0.05 0.22 0.14 -0.55 8.46 8.33 1o8bB1 SER 51 HA 0.08 0.30 0.94 -0.75 4.49 5.06 1o8bB1 SER 51 HB2 0.02 0.10 -0.13 -0.04 3.95 3.90 1o8bB1 SER 51 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1o8bB1 SER 52 H 0.11 0.53 0.26 -0.55 8.46 8.82 1o8bB1 SER 52 HA 0.08 0.16 0.54 -0.75 4.49 4.51 1o8bB1 SER 52 HB2 0.14 -0.09 0.05 -0.04 3.95 4.01 1o8bB1 SER 52 HB3 0.27 0.11 -0.00 -0.04 3.93 4.27 1o8bB1 SER 53 H 0.04 0.23 -0.15 -0.55 8.46 8.04 1o8bB1 SER 53 HA 0.03 0.19 0.54 -0.75 4.49 4.50 1o8bB1 SER 53 HB2 0.02 -0.03 0.17 -0.04 3.95 4.08 1o8bB1 SER 53 HB3 0.04 0.18 -0.13 -0.04 3.93 3.98 1o8bB1 ASP 54 H 0.01 0.23 0.15 -0.55 8.40 8.24 1o8bB1 ASP 54 HA -0.00 0.15 0.54 -0.75 4.63 4.56 1o8bB1 ASP 54 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 1o8bB1 ASP 54 HB3 -0.00 0.08 0.07 -0.04 2.70 2.80 1o8bB1 ALA 55 H 0.01 0.06 -0.13 -0.55 8.40 7.79 1o8bB1 ALA 55 HA -0.01 0.14 0.41 -0.75 4.34 4.14 1o8bB1 ALA 55 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1o8bB1 SER 56 H 0.01 -0.01 -0.22 -0.55 8.46 7.69 1o8bB1 SER 56 HA -0.02 0.09 0.52 -0.75 4.49 4.33 1o8bB1 SER 56 HB2 0.02 -0.11 0.10 -0.04 3.95 3.91 1o8bB1 SER 56 HB3 0.00 0.11 -0.00 -0.04 3.93 4.00 1o8bB1 THR 57 H -0.00 0.45 -0.19 -0.55 8.28 7.99 1o8bB1 THR 57 HA -0.03 0.08 0.42 -0.75 4.39 4.11 1o8bB1 THR 57 HB -0.02 0.06 0.19 -0.04 4.32 4.51 1o8bB1 THR 57 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 1o8bB1 GLU 58 H -0.02 0.50 -0.15 -0.55 8.60 8.39 1o8bB1 GLU 58 HA -0.03 0.04 0.37 -0.75 4.29 3.91 1o8bB1 GLU 58 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.10 1o8bB1 GLU 58 HB3 -0.01 0.10 0.21 -0.04 1.99 2.25 1o8bB1 GLU 58 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.14 1o8bB1 GLU 58 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1o8bB1 LYS 59 H -0.03 0.41 -0.18 -0.55 8.42 8.07 1o8bB1 LYS 59 HA -0.03 0.03 0.37 -0.75 4.32 3.93 1o8bB1 LYS 59 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 1o8bB1 LYS 59 HB3 -0.04 0.06 0.09 -0.04 1.79 1.85 1o8bB1 LYS 59 HG2 -0.06 0.07 -0.17 -0.04 1.46 1.26 1o8bB1 LYS 59 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.37 1o8bB1 LYS 59 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1o8bB1 LYS 59 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.53 1o8bB1 LYS 59 HE2 -0.07 -0.00 0.00 -0.04 2.99 2.87 1o8bB1 LYS 59 HE3 -0.07 0.03 -0.08 -0.04 2.99 2.84 1o8bB1 LEU 60 H -0.04 0.52 -0.18 -0.55 8.37 8.13 1o8bB1 LEU 60 HA -0.07 0.05 0.36 -0.75 4.35 3.93 1o8bB1 LEU 60 HB2 -0.04 0.05 0.16 -0.04 1.64 1.77 1o8bB1 LEU 60 HB3 -0.05 0.09 -0.12 -0.04 1.64 1.52 1o8bB1 LEU 60 HG -0.06 -0.02 0.01 -0.04 1.64 1.53 1o8bB1 LEU 60 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 1o8bB1 LEU 60 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 1o8bB1 LYS 61 H -0.05 0.61 -0.08 -0.55 8.42 8.35 1o8bB1 LYS 61 HA -0.04 0.12 0.39 -0.75 4.32 4.03 1o8bB1 LYS 61 HB2 -0.04 0.06 0.16 -0.04 1.87 2.02 1o8bB1 LYS 61 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 1o8bB1 LYS 61 HG2 -0.08 -0.02 0.05 -0.04 1.46 1.37 1o8bB1 LYS 61 HG3 -0.07 0.09 0.08 -0.04 1.46 1.52 1o8bB1 LYS 61 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.48 1o8bB1 LYS 61 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 1o8bB1 LYS 61 HE2 -0.11 0.01 0.03 -0.04 2.99 2.87 1o8bB1 LYS 61 HE3 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1o8bB1 SER 62 H -0.03 0.48 -0.27 -0.55 8.46 8.09 1o8bB1 SER 62 HA -0.02 -0.02 0.38 -0.75 4.49 4.07 1o8bB1 SER 62 HB2 -0.02 -0.10 0.08 -0.04 3.95 3.88 1o8bB1 SER 62 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 1o8bB1 LEU 63 H -0.04 0.41 -0.38 -0.55 8.37 7.81 1o8bB1 LEU 63 HA -0.02 0.09 0.74 -0.75 4.35 4.40 1o8bB1 LEU 63 HB2 -0.06 0.07 0.11 -0.04 1.64 1.72 1o8bB1 LEU 63 HB3 -0.05 0.01 0.21 -0.04 1.64 1.77 1o8bB1 LEU 63 HG -0.04 0.04 -0.06 -0.04 1.64 1.54 1o8bB1 LEU 63 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66 1o8bB1 LEU 63 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1o8bB1 GLY 64 H -0.02 0.40 -0.41 -0.55 8.43 7.84 1o8bB1 GLY 64 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1o8bB1 GLY 64 HA3 -0.01 0.05 0.49 -0.51 4.01 4.02 1o8bB1 ILE 65 H -0.03 0.42 -0.12 -0.55 8.25 7.97 1o8bB1 ILE 65 HA 0.01 0.22 0.90 -0.75 4.18 4.56 1o8bB1 ILE 65 HB -0.04 -0.10 -0.06 -0.04 1.89 1.65 1o8bB1 ILE 65 HG12 -0.04 0.10 -0.13 -0.04 1.49 1.38 1o8bB1 ILE 65 HG13 -0.04 0.06 -0.42 -0.04 1.21 0.77 1o8bB1 ILE 65 HG23 0.00 0.00 -0.25 -0.04 0.93 0.65 1o8bB1 ILE 65 HD13 -0.11 -0.02 -0.22 -0.04 0.88 0.49 1o8bB1 HIS 66 H 0.10 0.28 0.11 -0.55 8.41 8.35 1o8bB1 HIS 66 HA -0.11 0.00 0.39 -0.75 4.63 4.17 1o8bB1 HIS 66 HB2 -0.11 0.04 0.12 -0.04 3.26 3.27 1o8bB1 HIS 66 HB3 -0.10 0.18 0.23 -0.04 3.20 3.46 1o8bB1 HIS 66 HD2 -0.17 -0.01 0.01 -0.04 6.97 6.76 1o8bB1 HIS 66 HE1 -0.81 -0.07 -0.11 -0.04 7.75 6.71 1o8bB1 VAL 67 H -0.68 0.13 0.18 -0.55 8.24 7.32 1o8bB1 VAL 67 HA -0.09 0.29 1.07 -0.75 4.13 4.66 1o8bB1 VAL 67 HB -0.19 -0.07 0.14 -0.04 2.12 1.96 1o8bB1 VAL 67 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 1o8bB1 VAL 67 HG23 -0.08 0.05 -0.13 -0.04 0.95 0.75 1o8bB1 PHE 68 H 0.26 0.70 0.32 -0.55 8.34 9.07 1o8bB1 PHE 68 HA 0.01 0.09 0.79 -0.75 4.62 4.74 1o8bB1 PHE 68 HB2 0.04 0.01 -0.08 -0.04 3.15 3.07 1o8bB1 PHE 68 HB3 0.05 0.04 -0.03 -0.04 3.06 3.08 1o8bB1 PHE 68 HD2 0.10 0.01 -0.05 -0.04 7.28 7.30 1o8bB1 PHE 68 HE2 0.08 0.04 -0.22 -0.04 7.38 7.24 1o8bB1 PHE 68 HZ -0.01 0.05 -0.10 -0.04 7.32 7.22 1o8bB1 ASP 69 H 0.13 0.13 0.15 -0.55 8.40 8.27 1o8bB1 ASP 69 HA 0.05 0.11 0.65 -0.75 4.63 4.69 1o8bB1 ASP 69 HB2 0.06 -0.01 0.05 -0.04 2.71 2.78 1o8bB1 ASP 69 HB3 0.04 -0.05 0.10 -0.04 2.70 2.74 1o8bB1 LEU 70 H 0.04 0.16 0.14 -0.55 8.37 8.16 1o8bB1 LEU 70 HA 0.03 0.13 0.35 -0.75 4.35 4.10 1o8bB1 LEU 70 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1o8bB1 LEU 70 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 1o8bB1 LEU 70 HG -0.01 0.07 -0.17 -0.04 1.64 1.49 1o8bB1 LEU 70 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1o8bB1 LEU 70 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.67 1o8bB1 ASN 71 H 0.03 -0.01 -0.27 -0.55 8.53 7.74 1o8bB1 ASN 71 HA 0.01 0.23 0.52 -0.75 4.76 4.77 1o8bB1 ASN 71 HB2 0.02 0.05 0.11 -0.04 2.88 3.01 1o8bB1 ASN 71 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 1o8bB1 ASN 71 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1o8bB1 ASN 71 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1o8bB1 GLU 72 H 0.06 0.42 -0.61 -0.55 8.60 7.93 1o8bB1 GLU 72 HA 0.05 0.13 0.69 -0.75 4.29 4.40 1o8bB1 GLU 72 HB2 0.19 0.15 0.04 -0.04 2.09 2.43 1o8bB1 GLU 72 HB3 0.18 -0.01 0.10 -0.04 1.99 2.22 1o8bB1 GLU 72 HG2 0.11 0.04 -0.02 -0.04 2.34 2.42 1o8bB1 GLU 72 HG3 0.11 -0.13 -0.04 -0.04 2.34 2.24 1o8bB1 VAL 73 H 0.00 0.48 -0.19 -0.55 8.24 7.98 1o8bB1 VAL 73 HA -0.05 0.16 0.91 -0.75 4.13 4.39 1o8bB1 VAL 73 HB -0.07 0.07 0.15 -0.04 2.12 2.22 1o8bB1 VAL 73 HG13 -0.18 -0.02 -0.21 -0.04 0.97 0.53 1o8bB1 VAL 73 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 1o8bB1 ASP 74 H -0.03 0.14 0.12 -0.55 8.40 8.09 1o8bB1 ASP 74 HA -0.01 0.27 0.97 -0.75 4.63 5.10 1o8bB1 ASP 74 HB2 -0.01 0.00 0.16 -0.04 2.71 2.82 1o8bB1 ASP 74 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.59 1o8bB1 SER 75 H -0.03 0.17 -0.04 -0.55 8.46 8.01 1o8bB1 SER 75 HA -0.01 0.23 0.47 -0.75 4.49 4.43 1o8bB1 SER 75 HB2 -0.01 0.05 -0.37 -0.04 3.95 3.57 1o8bB1 SER 75 HB3 -0.02 -0.08 -0.11 -0.04 3.93 3.68 1o8bB1 LEU 76 H -0.01 0.48 0.08 -0.55 8.37 8.38 1o8bB1 LEU 76 HA -0.01 0.12 0.69 -0.75 4.35 4.40 1o8bB1 LEU 76 HB2 -0.00 0.04 -0.25 -0.04 1.64 1.38 1o8bB1 LEU 76 HB3 0.02 0.03 -0.12 -0.04 1.64 1.54 1o8bB1 LEU 76 HG -0.02 0.04 -0.33 -0.04 1.64 1.30 1o8bB1 LEU 76 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1o8bB1 LEU 76 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1o8bB1 GLY 77 H 0.01 0.22 0.19 -0.55 8.43 8.30 1o8bB1 GLY 77 HA2 0.02 0.06 0.57 -0.51 4.01 4.15 1o8bB1 GLY 77 HA3 0.02 0.07 0.42 -0.51 4.01 4.01 1o8bB1 ILE 78 H 0.04 0.16 0.16 -0.55 8.25 8.06 1o8bB1 ILE 78 HA 0.02 0.35 1.09 -0.75 4.18 4.88 1o8bB1 ILE 78 HB -0.05 0.02 0.06 -0.04 1.89 1.89 1o8bB1 ILE 78 HG12 0.05 -0.07 0.04 -0.04 1.49 1.46 1o8bB1 ILE 78 HG13 0.00 -0.05 -0.28 -0.04 1.21 0.85 1o8bB1 ILE 78 HG23 0.05 0.01 -0.18 -0.04 0.93 0.77 1o8bB1 ILE 78 HD13 0.05 0.06 -0.07 -0.04 0.88 0.87 1o8bB1 TYR 79 H -0.03 0.67 0.35 -0.55 8.29 8.73 1o8bB1 TYR 79 HA -0.13 0.13 0.72 -0.75 4.56 4.52 1o8bB1 TYR 79 HB2 -0.11 0.04 -0.17 -0.04 3.06 2.78 1o8bB1 TYR 79 HB3 -0.28 0.04 0.04 -0.04 2.98 2.73 1o8bB1 TYR 79 HD2 -0.55 -0.02 -0.20 -0.04 7.15 6.34 1o8bB1 TYR 79 HE2 -0.06 0.03 -0.25 -0.04 6.85 6.53 1o8bB1 VAL 80 H -0.52 0.59 0.18 -0.55 8.24 7.94 1o8bB1 VAL 80 HA -0.59 0.35 1.00 -0.75 4.13 4.14 1o8bB1 VAL 80 HB -0.88 -0.03 0.20 -0.04 2.12 1.37 1o8bB1 VAL 80 HG13 -0.99 -0.01 -0.11 -0.04 0.97 -0.18 1o8bB1 VAL 80 HG23 -0.54 0.02 -0.10 -0.04 0.95 0.28 1o8bB1 ASP 81 H -0.49 0.75 0.41 -0.55 8.40 8.52 1o8bB1 ASP 81 HA -0.31 -0.11 0.83 -0.75 4.63 4.29 1o8bB1 ASP 81 HB2 -1.11 0.01 -0.41 -0.04 2.71 1.17 1o8bB1 ASP 81 HB3 -0.31 0.17 -0.07 -0.04 2.70 2.45 1o8bB1 GLY 82 H -0.10 -0.01 0.23 -0.55 8.43 8.01 1o8bB1 GLY 82 HA2 -0.06 0.42 0.88 -0.51 4.01 4.75 1o8bB1 GLY 82 HA3 -0.06 -0.14 0.51 -0.51 4.01 3.82 1o8bB1 ALA 83 H -0.08 0.28 0.27 -0.55 8.40 8.32 1o8bB1 ALA 83 HA -0.16 -0.00 0.53 -0.75 4.34 3.95 1o8bB1 ALA 83 HB3 -0.14 0.11 -0.11 -0.04 1.41 1.23 1o8bB1 ASP 84 H -0.27 0.57 0.42 -0.55 8.40 8.57 1o8bB1 ASP 84 HA -0.40 -0.00 0.80 -0.75 4.63 4.28 1o8bB1 ASP 84 HB2 -0.72 0.19 0.00 -0.04 2.71 2.15 1o8bB1 ASP 84 HB3 -2.08 -0.02 0.05 -0.04 2.70 0.61 1o8bB1 GLU 85 H -0.20 0.57 0.27 -0.55 8.60 8.69 1o8bB1 GLU 85 HA -0.09 0.27 0.74 -0.75 4.29 4.46 1o8bB1 GLU 85 HB2 -0.06 0.03 0.11 -0.04 2.09 2.12 1o8bB1 GLU 85 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 1o8bB1 GLU 85 HG2 -0.01 0.14 0.08 -0.04 2.34 2.52 1o8bB1 GLU 85 HG3 -0.06 -0.05 -0.32 -0.04 2.34 1.87 1o8bB1 ILE 86 H -0.05 0.67 0.27 -0.55 8.25 8.59 1o8bB1 ILE 86 HA -0.06 0.38 0.76 -0.75 4.18 4.50 1o8bB1 ILE 86 HB -0.08 -0.05 -0.20 -0.04 1.89 1.51 1o8bB1 ILE 86 HG12 -0.05 0.22 -0.10 -0.04 1.49 1.52 1o8bB1 ILE 86 HG13 -0.08 0.10 0.09 -0.04 1.21 1.29 1o8bB1 ILE 86 HG23 -0.05 -0.04 -0.22 -0.04 0.93 0.59 1o8bB1 ILE 86 HD13 -0.06 -0.05 -0.12 -0.04 0.88 0.61 1o8bB1 ASN 87 H -0.02 0.65 0.21 -0.55 8.53 8.82 1o8bB1 ASN 87 HA -0.02 0.41 0.93 -0.75 4.76 5.33 1o8bB1 ASN 87 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 1o8bB1 ASN 87 HB3 0.01 -0.08 -0.07 -0.04 2.79 2.61 1o8bB1 ASN 87 HD21 0.09 -0.00 -0.02 -0.04 7.03 7.06 1o8bB1 ASN 87 HD22 0.07 -0.04 0.02 -0.04 7.74 7.75 1o8bB1 GLY 88 H -0.08 0.21 0.24 -0.55 8.43 8.25 1o8bB1 GLY 88 HA2 -0.09 0.08 0.39 -0.51 4.01 3.88 1o8bB1 GLY 88 HA3 -0.18 -0.01 0.36 -0.51 4.01 3.67 1o8bB1 HIS 89 H -0.02 0.03 -0.33 -0.55 8.41 7.54 1o8bB1 HIS 89 HA -0.01 0.15 0.54 -0.75 4.63 4.55 1o8bB1 HIS 89 HB2 -0.01 0.02 -0.05 -0.04 3.26 3.18 1o8bB1 HIS 89 HB3 -0.01 0.02 0.01 -0.04 3.20 3.18 1o8bB1 HIS 89 HD2 -0.01 0.04 0.04 -0.04 6.97 6.99 1o8bB1 HIS 89 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 1o8bB1 GLN 91 HA -0.03 0.21 0.34 -0.75 4.36 4.14 1o8bB1 GLN 91 HB2 0.03 -0.13 -0.03 -0.04 2.15 1.98 1o8bB1 GLN 91 HB3 0.01 0.00 -0.01 -0.04 2.02 1.99 1o8bB1 GLN 91 HG2 0.00 0.14 0.05 -0.04 2.40 2.55 1o8bB1 GLN 91 HG3 0.04 0.09 -0.97 -0.04 2.39 1.51 1o8bB1 GLN 91 HE21 -0.06 -0.16 -0.03 -0.04 6.97 6.68 1o8bB1 GLN 91 HE22 -0.02 0.28 -0.02 -0.04 7.69 7.88 1o8bB1 ILE 93 HA 0.02 0.23 0.50 -0.75 4.18 4.17 1o8bB1 ILE 93 HB -0.05 -0.13 0.11 -0.04 1.89 1.78 1o8bB1 ILE 93 HG12 0.05 0.05 0.02 -0.04 1.49 1.57 1o8bB1 ILE 93 HG13 0.02 -0.04 -0.03 -0.04 1.21 1.12 1o8bB1 ILE 93 HG23 0.08 0.00 -0.16 -0.04 0.93 0.82 1o8bB1 ILE 93 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.82 1o8bB1 LYS 94 H 0.02 0.74 0.41 -0.55 8.42 9.04 1o8bB1 LYS 94 HA -0.16 -0.11 0.80 -0.75 4.32 4.10 1o8bB1 LYS 94 HB2 -0.35 0.09 -0.00 -0.04 1.87 1.56 1o8bB1 LYS 94 HB3 -0.18 -0.14 0.05 -0.04 1.79 1.48 1o8bB1 LYS 94 HG2 -0.27 -0.11 0.16 -0.04 1.46 1.20 1o8bB1 LYS 94 HG3 -0.41 0.15 -0.37 -0.04 1.46 0.80 1o8bB1 LYS 94 HD2 -0.44 0.12 -0.02 -0.04 1.69 1.31 1o8bB1 LYS 94 HD3 -2.14 0.03 -0.08 -0.04 1.68 -0.56 1o8bB1 LYS 94 HE2 -0.04 0.03 -0.09 -0.04 2.99 2.85 1o8bB1 LYS 94 HE3 -0.37 -0.08 -0.08 -0.04 2.99 2.41 1o8bB1 GLY 95 H -0.01 0.05 0.12 -0.55 8.43 8.04 1o8bB1 GLY 95 HA2 0.08 -0.05 0.18 -0.51 4.01 3.71 1o8bB1 GLY 95 HA3 0.10 0.26 0.79 -0.51 4.01 4.65 1o8bB1 GLY 96 H 0.05 0.05 -0.13 -0.55 8.43 7.85 1o8bB1 GLY 96 HA2 0.26 0.16 0.42 -0.51 4.01 4.34 1o8bB1 GLY 96 HA3 0.30 0.00 0.24 -0.51 4.01 4.04 1o8bB1 GLY 97 H 0.05 -0.13 -0.37 -0.55 8.43 7.44 1o8bB1 GLY 97 HA2 0.06 0.27 0.62 -0.51 4.01 4.44 1o8bB1 GLY 97 HA3 0.04 -0.06 0.15 -0.51 4.01 3.63 1o8bB1 ALA 99 HA 0.05 -0.06 0.27 -0.75 4.34 3.84 1o8bB1 ALA 99 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1o8bB1 LEU 100 H 0.08 0.39 0.10 -0.55 8.37 8.39 1o8bB1 LEU 100 HA 0.15 0.02 0.23 -0.75 4.35 4.00 1o8bB1 LEU 100 HB2 0.10 0.10 0.06 -0.04 1.64 1.85 1o8bB1 LEU 100 HB3 0.08 -0.08 0.07 -0.04 1.64 1.67 1o8bB1 LEU 100 HG 0.11 -0.01 -0.45 -0.04 1.64 1.25 1o8bB1 LEU 100 HD13 0.30 0.00 -0.21 -0.04 0.93 0.98 1o8bB1 LEU 100 HD23 0.09 0.01 -0.25 -0.04 0.89 0.71 1o8bB1 THR 101 H 0.06 0.05 -0.19 -0.55 8.28 7.65 1o8bB1 THR 101 HA 0.03 0.15 0.40 -0.75 4.39 4.22 1o8bB1 THR 101 HB 0.03 -0.10 0.08 -0.04 4.32 4.29 1o8bB1 THR 101 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 1o8bB1 ARG 102 H 0.05 0.07 -0.11 -0.55 8.46 7.91 1o8bB1 ARG 102 HA 0.01 0.06 0.35 -0.75 4.34 4.01 1o8bB1 ARG 102 HB2 0.04 -0.11 0.13 -0.04 1.90 1.92 1o8bB1 ARG 102 HB3 0.06 0.19 0.18 -0.04 1.80 2.18 1o8bB1 ARG 102 HG2 0.04 -0.00 -0.01 -0.04 1.67 1.66 1o8bB1 ARG 102 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1o8bB1 ARG 102 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.14 1o8bB1 ARG 102 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 1o8bB1 GLU 103 H 0.11 0.51 -0.13 -0.55 8.60 8.55 1o8bB1 GLU 103 HA 0.10 -0.01 0.39 -0.75 4.29 4.02 1o8bB1 GLU 103 HB2 0.27 0.12 0.03 -0.04 2.09 2.47 1o8bB1 GLU 103 HB3 0.32 0.01 -0.05 -0.04 1.99 2.23 1o8bB1 GLU 103 HG2 0.20 -0.11 0.01 -0.04 2.34 2.40 1o8bB1 GLU 103 HG3 0.13 0.15 0.05 -0.04 2.34 2.63 1o8bB1 LYS 104 H 0.14 0.45 -0.19 -0.55 8.42 8.27 1o8bB1 LYS 104 HA 0.01 0.07 0.36 -0.75 4.32 4.01 1o8bB1 LYS 104 HB2 -0.06 0.05 0.08 -0.04 1.87 1.90 1o8bB1 LYS 104 HB3 -0.11 0.02 0.05 -0.04 1.79 1.71 1o8bB1 LYS 104 HG2 -0.39 -0.00 -0.01 -0.04 1.46 1.02 1o8bB1 LYS 104 HG3 -1.40 -0.00 0.03 -0.04 1.46 0.04 1o8bB1 LYS 104 HD2 -0.35 0.03 -0.01 -0.04 1.69 1.32 1o8bB1 LYS 104 HD3 -0.22 -0.05 0.02 -0.04 1.68 1.38 1o8bB1 LYS 104 HE2 -0.34 -0.06 0.06 -0.04 2.99 2.61 1o8bB1 LYS 104 HE3 -0.74 -0.00 0.08 -0.04 2.99 2.29 1o8bB1 ILE 105 H -0.02 0.49 -0.14 -0.55 8.25 8.03 1o8bB1 ILE 105 HA -0.06 0.08 0.44 -0.75 4.18 3.88 1o8bB1 ILE 105 HB -0.03 0.02 0.11 -0.04 1.89 1.95 1o8bB1 ILE 105 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.41 1o8bB1 ILE 105 HG13 -0.03 0.07 0.04 -0.04 1.21 1.25 1o8bB1 ILE 105 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1o8bB1 ILE 105 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.66 1o8bB1 ILE 106 H -0.11 0.59 -0.08 -0.55 8.25 8.10 1o8bB1 ILE 106 HA -0.13 0.04 0.47 -0.75 4.18 3.81 1o8bB1 ILE 106 HB -0.47 0.06 0.06 -0.04 1.89 1.49 1o8bB1 ILE 106 HG12 -0.05 -0.06 -0.07 -0.04 1.49 1.27 1o8bB1 ILE 106 HG13 -0.06 0.04 0.02 -0.04 1.21 1.16 1o8bB1 ILE 106 HG23 -0.23 -0.01 -0.17 -0.04 0.93 0.48 1o8bB1 ILE 106 HD13 0.04 -0.01 -0.30 -0.04 0.88 0.57 1o8bB1 ALA 107 H -0.30 0.56 -0.21 -0.55 8.40 7.91 1o8bB1 ALA 107 HA -0.17 -0.03 0.31 -0.75 4.34 3.70 1o8bB1 ALA 107 HB3 0.32 0.02 0.02 -0.04 1.41 1.73 1o8bB1 SER 108 H -0.08 0.28 -0.51 -0.55 8.46 7.61 1o8bB1 SER 108 HA -0.02 0.07 0.40 -0.75 4.49 4.19 1o8bB1 SER 108 HB2 -0.05 -0.08 0.08 -0.04 3.95 3.86 1o8bB1 SER 108 HB3 -0.07 0.03 0.11 -0.04 3.93 3.95 1o8bB1 VAL 109 H -0.06 0.33 -0.41 -0.55 8.24 7.54 1o8bB1 VAL 109 HA -0.02 0.11 0.65 -0.75 4.13 4.12 1o8bB1 VAL 109 HB -0.05 0.07 0.03 -0.04 2.12 2.13 1o8bB1 VAL 109 HG13 -0.02 -0.03 -0.29 -0.04 0.97 0.59 1o8bB1 VAL 109 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 1o8bB1 ALA 110 H -0.03 0.26 -0.17 -0.55 8.40 7.91 1o8bB1 ALA 110 HA 0.01 0.08 0.37 -0.75 4.34 4.06 1o8bB1 ALA 110 HB3 0.04 -0.03 -0.26 -0.04 1.41 1.13 1o8bB1 GLU 111 H 0.03 0.54 0.27 -0.55 8.60 8.89 1o8bB1 GLU 111 HA 0.03 0.09 0.58 -0.75 4.29 4.23 1o8bB1 GLU 111 HB2 0.03 0.14 0.31 -0.04 2.09 2.53 1o8bB1 GLU 111 HB3 0.03 -0.09 0.08 -0.04 1.99 1.98 1o8bB1 GLU 111 HG2 0.01 0.10 0.14 -0.04 2.34 2.55 1o8bB1 GLU 111 HG3 0.01 -0.10 0.07 -0.04 2.34 2.29 1o8bB1 LYS 112 H 0.05 0.35 0.04 -0.55 8.42 8.31 1o8bB1 LYS 112 HA 0.07 0.14 0.87 -0.75 4.32 4.65 1o8bB1 LYS 112 HB2 0.04 0.01 -0.01 -0.04 1.87 1.87 1o8bB1 LYS 112 HB3 0.03 -0.02 0.20 -0.04 1.79 1.96 1o8bB1 LYS 112 HG2 -0.02 -0.04 -0.30 -0.04 1.46 1.06 1o8bB1 LYS 112 HG3 0.03 0.02 -0.02 -0.04 1.46 1.44 1o8bB1 LYS 112 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.58 1o8bB1 LYS 112 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.51 1o8bB1 LYS 112 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1o8bB1 LYS 112 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1o8bB1 PHE 113 H 0.19 0.23 0.15 -0.55 8.34 8.36 1o8bB1 PHE 113 HA 0.07 0.19 0.86 -0.75 4.62 4.99 1o8bB1 PHE 113 HB2 0.09 0.15 0.02 -0.04 3.15 3.37 1o8bB1 PHE 113 HB3 0.04 -0.08 0.27 -0.04 3.06 3.25 1o8bB1 PHE 113 HD2 0.10 -0.02 -0.40 -0.04 7.28 6.91 1o8bB1 PHE 113 HE2 0.12 -0.02 -0.17 -0.04 7.38 7.27 1o8bB1 PHE 113 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.03 1o8bB1 ILE 114 H -0.26 0.74 0.33 -0.55 8.25 8.51 1o8bB1 ILE 114 HA -0.06 0.26 1.04 -0.75 4.18 4.66 1o8bB1 ILE 114 HB -0.36 -0.06 0.16 -0.04 1.89 1.59 1o8bB1 ILE 114 HG12 -0.37 0.01 -0.17 -0.04 1.49 0.92 1o8bB1 ILE 114 HG13 -0.19 -0.01 -0.27 -0.04 1.21 0.70 1o8bB1 ILE 114 HG23 -0.38 -0.01 -0.21 -0.04 0.93 0.30 1o8bB1 ILE 114 HD13 -0.41 0.01 -0.08 -0.04 0.88 0.36 1o8bB1 CYS 115 H 0.09 0.63 0.32 -0.55 8.50 8.98 1o8bB1 CYS 115 HA 0.10 0.34 0.97 -0.75 4.58 5.23 1o8bB1 CYS 115 HB2 0.14 0.01 0.02 -0.04 2.97 3.09 1o8bB1 CYS 115 HB3 0.01 -0.01 0.17 -0.04 2.97 3.10 1o8bB1 ILE 116 H -0.09 0.53 0.22 -0.55 8.25 8.36 1o8bB1 ILE 116 HA -0.06 0.28 0.90 -0.75 4.18 4.55 1o8bB1 ILE 116 HB -0.04 -0.07 -0.20 -0.04 1.89 1.53 1o8bB1 ILE 116 HG12 -0.21 0.12 -0.17 -0.04 1.49 1.19 1o8bB1 ILE 116 HG13 -0.09 -0.16 -0.19 -0.04 1.21 0.74 1o8bB1 ILE 116 HG23 -0.16 0.03 -0.22 -0.04 0.93 0.54 1o8bB1 ILE 116 HD13 -0.10 -0.00 -0.29 -0.04 0.88 0.44 1o8bB1 ALA 117 H -0.02 0.71 0.30 -0.55 8.40 8.84 1o8bB1 ALA 117 HA -0.02 -0.05 0.73 -0.75 4.34 4.24 1o8bB1 ALA 117 HB3 -0.04 0.04 -0.14 -0.04 1.41 1.23 1o8bB1 ASP 118 H -0.01 0.07 0.16 -0.55 8.40 8.08 1o8bB1 ASP 118 HA -0.01 0.13 0.87 -0.75 4.63 4.87 1o8bB1 ASP 118 HB2 -0.00 0.05 0.20 -0.04 2.71 2.91 1o8bB1 ASP 118 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1o8bB1 ALA 119 H -0.00 0.43 0.27 -0.55 8.40 8.54 1o8bB1 ALA 119 HA -0.01 0.09 0.18 -0.75 4.34 3.85 1o8bB1 ALA 119 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1o8bB1 SER 120 H -0.00 -0.02 -0.32 -0.55 8.46 7.58 1o8bB1 SER 120 HA 0.00 0.11 0.42 -0.75 4.49 4.27 1o8bB1 SER 120 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 1o8bB1 SER 120 HB3 0.01 -0.08 0.08 -0.04 3.93 3.89 1o8bB1 LYS 121 H -0.02 0.39 -0.35 -0.55 8.42 7.88 1o8bB1 LYS 121 HA -0.04 0.20 0.59 -0.75 4.32 4.32 1o8bB1 LYS 121 HB2 -0.04 0.05 -0.09 -0.04 1.87 1.75 1o8bB1 LYS 121 HB3 -0.07 -0.05 -0.17 -0.04 1.79 1.45 1o8bB1 LYS 121 HG2 -0.04 -0.11 0.07 -0.04 1.46 1.34 1o8bB1 LYS 121 HG3 -0.07 0.10 0.01 -0.04 1.46 1.46 1o8bB1 LYS 121 HD2 -0.08 0.32 0.01 -0.04 1.69 1.89 1o8bB1 LYS 121 HD3 -0.03 -0.16 -0.22 -0.04 1.68 1.23 1o8bB1 LYS 121 HE2 -0.06 0.01 0.07 -0.04 2.99 2.97 1o8bB1 LYS 121 HE3 -0.02 -0.15 0.03 -0.04 2.99 2.81 1o8bB1 GLN 122 H -0.02 0.29 -0.24 -0.55 8.47 7.95 1o8bB1 GLN 122 HA -0.03 0.30 0.62 -0.75 4.36 4.50 1o8bB1 GLN 122 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 1o8bB1 GLN 122 HB3 -0.02 0.00 -0.06 -0.04 2.02 1.90 1o8bB1 GLN 122 HG2 -0.03 0.07 -0.11 -0.04 2.40 2.30 1o8bB1 GLN 122 HG3 -0.02 -0.08 -0.05 -0.04 2.39 2.21 1o8bB1 GLN 122 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.78 1o8bB1 GLN 122 HE22 -0.02 0.08 -0.12 -0.04 7.69 7.59 1o8bB1 VAL 123 H -0.02 0.68 0.36 -0.55 8.24 8.71 1o8bB1 VAL 123 HA -0.00 0.12 0.80 -0.75 4.13 4.30 1o8bB1 VAL 123 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 1o8bB1 VAL 123 HG13 0.01 0.03 -0.24 -0.04 0.97 0.72 1o8bB1 VAL 123 HG23 0.00 -0.01 -0.38 -0.04 0.95 0.52 1o8bB1 ASP 124 H 0.00 0.12 0.14 -0.55 8.40 8.11 1o8bB1 ASP 124 HA -0.02 0.11 0.85 -0.75 4.63 4.82 1o8bB1 ASP 124 HB2 0.00 -0.03 0.14 -0.04 2.71 2.78 1o8bB1 ASP 124 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 1o8bB1 ILE 125 H 0.01 0.10 0.05 -0.55 8.25 7.86 1o8bB1 ILE 125 HA 0.03 0.24 0.85 -0.75 4.18 4.54 1o8bB1 ILE 125 HB 0.02 -0.06 0.01 -0.04 1.89 1.82 1o8bB1 ILE 125 HG12 0.03 0.11 -0.16 -0.04 1.49 1.43 1o8bB1 ILE 125 HG13 0.02 -0.17 -0.29 -0.04 1.21 0.73 1o8bB1 ILE 125 HG23 0.02 0.08 -0.31 -0.04 0.93 0.68 1o8bB1 ILE 125 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1o8bB1 LEU 126 H 0.03 0.25 0.05 -0.55 8.37 8.16 1o8bB1 LEU 126 HA 0.02 0.00 0.23 -0.75 4.35 3.85 1o8bB1 LEU 126 HB2 0.03 0.04 0.06 -0.04 1.64 1.72 1o8bB1 LEU 126 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 1o8bB1 LEU 126 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 1o8bB1 LEU 126 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 1o8bB1 LEU 126 HD23 -0.00 0.04 -0.22 -0.04 0.89 0.66 1o8bB1 GLY 127 H 0.05 0.07 0.15 -0.55 8.43 8.16 1o8bB1 GLY 127 HA2 0.04 0.10 0.22 -0.51 4.01 3.86 1o8bB1 GLY 127 HA3 0.03 0.21 0.87 -0.51 4.01 4.61 1o8bB1 LYS 128 H 0.05 0.12 0.05 -0.55 8.42 8.08 1o8bB1 LYS 128 HA 0.03 0.06 0.46 -0.75 4.32 4.11 1o8bB1 LYS 128 HB2 0.06 -0.03 0.12 -0.04 1.87 1.98 1o8bB1 LYS 128 HB3 0.04 0.00 0.01 -0.04 1.79 1.80 1o8bB1 LYS 128 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 1o8bB1 LYS 128 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1o8bB1 LYS 128 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1o8bB1 LYS 128 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 1o8bB1 LYS 128 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 1o8bB1 LYS 128 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1o8bB1 PHE 129 H 0.17 -0.00 -0.07 -0.55 8.34 7.89 1o8bB1 PHE 129 HA -0.04 0.09 0.62 -0.75 4.62 4.54 1o8bB1 PHE 129 HB2 -0.02 0.01 0.05 -0.04 3.15 3.15 1o8bB1 PHE 129 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.93 1o8bB1 PHE 129 HD2 -0.02 0.08 -0.20 -0.04 7.28 7.10 1o8bB1 PHE 129 HE2 -0.01 -0.05 -0.03 -0.04 7.38 7.25 1o8bB1 PHE 129 HZ -0.01 -0.10 0.01 -0.04 7.32 7.18 1o8bB1 PRO 130 HA -0.20 0.28 0.26 -0.51 4.44 4.27 1o8bB1 PRO 130 HB2 -0.41 -0.08 -0.19 -0.04 2.28 1.56 1o8bB1 PRO 130 HB3 -0.90 0.02 -0.40 -0.04 2.02 0.69 1o8bB1 PRO 130 HG2 -0.60 -0.03 0.00 -0.04 2.03 1.36 1o8bB1 PRO 130 HG3 -0.86 0.06 0.02 -0.04 2.03 1.21 1o8bB1 PRO 130 HD2 -1.20 0.00 0.13 -0.04 3.68 2.58 1o8bB1 PRO 130 HD3 -0.47 0.21 0.30 -0.04 3.65 3.64 1o8bB1 LEU 131 H -0.03 0.54 0.24 -0.55 8.37 8.58 1o8bB1 LEU 131 HA 0.11 0.15 0.50 -0.75 4.35 4.35 1o8bB1 LEU 131 HB2 0.05 0.05 0.06 -0.04 1.64 1.75 1o8bB1 LEU 131 HB3 0.03 -0.03 0.19 -0.04 1.64 1.78 1o8bB1 LEU 131 HG 0.05 -0.01 -0.32 -0.04 1.64 1.32 1o8bB1 LEU 131 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 1o8bB1 LEU 131 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1o8bB1 PRO 132 HA 0.06 0.12 0.57 -0.51 4.44 4.67 1o8bB1 PRO 132 HB2 0.09 -0.09 0.02 -0.04 2.28 2.27 1o8bB1 PRO 132 HB3 0.09 0.07 -0.06 -0.04 2.02 2.08 1o8bB1 PRO 132 HG2 0.14 -0.19 -0.42 -0.04 2.03 1.52 1o8bB1 PRO 132 HG3 0.16 0.07 -0.24 -0.04 2.03 1.99 1o8bB1 PRO 132 HD2 0.11 0.13 0.26 -0.04 3.68 4.15 1o8bB1 PRO 132 HD3 0.18 0.33 0.26 -0.04 3.65 4.38 1o8bB1 VAL 133 H 0.05 0.49 0.26 -0.55 8.24 8.49 1o8bB1 VAL 133 HA 0.04 0.16 1.02 -0.75 4.13 4.60 1o8bB1 VAL 133 HB 0.03 -0.06 0.16 -0.04 2.12 2.22 1o8bB1 VAL 133 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1o8bB1 VAL 133 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1o8bB1 GLU 134 H 0.04 0.61 0.30 -0.55 8.60 9.01 1o8bB1 GLU 134 HA 0.04 0.27 0.95 -0.75 4.29 4.80 1o8bB1 GLU 134 HB2 0.05 -0.04 0.07 -0.04 2.09 2.12 1o8bB1 GLU 134 HB3 0.03 -0.09 0.23 -0.04 1.99 2.12 1o8bB1 GLU 134 HG2 0.02 0.01 -0.24 -0.04 2.34 2.09 1o8bB1 GLU 134 HG3 0.04 0.11 -0.04 -0.04 2.34 2.41 1o8bB1 VAL 135 H 0.03 0.71 0.34 -0.55 8.24 8.78 1o8bB1 VAL 135 HA 0.01 0.29 0.99 -0.75 4.13 4.66 1o8bB1 VAL 135 HB -0.00 -0.10 -0.12 -0.04 2.12 1.86 1o8bB1 VAL 135 HG13 -0.02 0.09 -0.35 -0.04 0.97 0.65 1o8bB1 VAL 135 HG23 0.01 0.02 -0.39 -0.04 0.95 0.55 1o8bB1 ILE 136 H -0.00 0.70 0.27 -0.55 8.25 8.67 1o8bB1 ILE 136 HA 0.01 0.03 0.55 -0.75 4.18 4.02 1o8bB1 ILE 136 HB -0.01 0.01 0.23 -0.04 1.89 2.09 1o8bB1 ILE 136 HG12 0.00 0.12 0.05 -0.04 1.49 1.61 1o8bB1 ILE 136 HG13 -0.00 -0.03 0.05 -0.04 1.21 1.19 1o8bB1 ILE 136 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1o8bB1 ILE 136 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1o8bB1 PRO 137 HA -0.02 0.02 0.10 -0.51 4.44 4.04 1o8bB1 PRO 137 HB2 0.01 0.02 0.17 -0.04 2.28 2.44 1o8bB1 PRO 137 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1o8bB1 PRO 137 HG2 0.02 0.14 0.20 -0.04 2.03 2.36 1o8bB1 PRO 137 HG3 0.03 -0.05 0.19 -0.04 2.03 2.16 1o8bB1 PRO 137 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 1o8bB1 PRO 137 HD3 0.01 0.08 0.37 -0.04 3.65 4.07 1o8bB1 ALA 139 HA -0.02 -0.10 0.29 -0.75 4.34 3.75 1o8bB1 ALA 139 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1o8bB1 ARG 140 H -0.06 0.62 0.08 -0.55 8.46 8.55 1o8bB1 ARG 140 HA -0.08 0.03 0.08 -0.75 4.34 3.61 1o8bB1 ARG 140 HB2 -0.16 0.12 0.08 -0.04 1.90 1.90 1o8bB1 ARG 140 HB3 -0.16 -0.06 0.20 -0.04 1.80 1.74 1o8bB1 ARG 140 HG2 -0.22 -0.03 -0.28 -0.04 1.67 1.10 1o8bB1 ARG 140 HG3 -0.27 -0.02 -0.08 -0.04 1.67 1.26 1o8bB1 ARG 140 HD2 -0.60 -0.03 -0.05 -0.04 3.22 2.51 1o8bB1 ARG 140 HD3 -1.46 -0.03 -0.04 -0.04 3.22 1.66 1o8bB1 SER 141 H -0.07 0.15 -0.01 -0.55 8.46 7.99 1o8bB1 SER 141 HA -0.06 0.07 0.40 -0.75 4.49 4.14 1o8bB1 SER 141 HB2 -0.03 -0.00 0.08 -0.04 3.95 3.95 1o8bB1 SER 141 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 1o8bB1 ALA 142 H -0.03 0.13 -0.23 -0.55 8.40 7.73 1o8bB1 ALA 142 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1o8bB1 ALA 142 HB3 -0.02 0.04 0.06 -0.04 1.41 1.46 1o8bB1 VAL 143 H -0.03 0.70 -0.11 -0.55 8.24 8.25 1o8bB1 VAL 143 HA -0.01 0.06 0.44 -0.75 4.13 3.86 1o8bB1 VAL 143 HB -0.02 0.07 -0.02 -0.04 2.12 2.10 1o8bB1 VAL 143 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 1o8bB1 VAL 143 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.77 1o8bB1 ALA 144 H -0.03 0.52 -0.18 -0.55 8.40 8.16 1o8bB1 ALA 144 HA -0.00 -0.02 0.28 -0.75 4.34 3.85 1o8bB1 ALA 144 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1o8bB1 ARG 145 H -0.01 0.54 -0.16 -0.55 8.46 8.27 1o8bB1 ARG 145 HA -0.00 0.00 0.41 -0.75 4.34 3.99 1o8bB1 ARG 145 HB2 -0.01 0.13 0.15 -0.04 1.90 2.12 1o8bB1 ARG 145 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 1o8bB1 ARG 145 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1o8bB1 ARG 145 HG3 -0.01 0.19 0.09 -0.04 1.67 1.90 1o8bB1 ARG 145 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.16 1o8bB1 ARG 145 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1o8bB1 GLN 146 H -0.01 0.45 -0.22 -0.55 8.47 8.15 1o8bB1 GLN 146 HA -0.00 0.01 0.54 -0.75 4.36 4.15 1o8bB1 GLN 146 HB2 -0.00 -0.00 0.11 -0.04 2.15 2.21 1o8bB1 GLN 146 HB3 -0.00 0.12 0.12 -0.04 2.02 2.22 1o8bB1 GLN 146 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1o8bB1 GLN 146 HG3 -0.00 0.00 -0.17 -0.04 2.39 2.19 1o8bB1 GLN 146 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1o8bB1 GLN 146 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.64 1o8bB1 LEU 147 H 0.00 0.59 -0.09 -0.55 8.37 8.33 1o8bB1 LEU 147 HA 0.01 0.03 0.42 -0.75 4.35 4.05 1o8bB1 LEU 147 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 1o8bB1 LEU 147 HB3 0.02 -0.08 -0.12 -0.04 1.64 1.43 1o8bB1 LEU 147 HG 0.01 0.14 -0.03 -0.04 1.64 1.71 1o8bB1 LEU 147 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.68 1o8bB1 LEU 147 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 1o8bB1 VAL 148 H 0.01 0.55 -0.15 -0.55 8.24 8.10 1o8bB1 VAL 148 HA 0.01 0.35 0.63 -0.75 4.13 4.36 1o8bB1 VAL 148 HB 0.00 0.13 0.19 -0.04 2.12 2.40 1o8bB1 VAL 148 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.83 1o8bB1 VAL 148 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 1o8bB1 LYS 149 H 0.00 0.40 -0.17 -0.55 8.42 8.10 1o8bB1 LYS 149 HA 0.00 -0.01 0.40 -0.75 4.32 3.96 1o8bB1 LYS 149 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 1o8bB1 LYS 149 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 1o8bB1 LYS 149 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1o8bB1 LYS 149 HG3 0.00 0.14 0.09 -0.04 1.46 1.66 1o8bB1 LYS 149 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1o8bB1 LYS 149 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1o8bB1 LYS 149 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1o8bB1 LYS 149 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1o8bB1 LEU 150 H 0.01 0.34 -0.41 -0.55 8.37 7.76 1o8bB1 LEU 150 HA 0.00 0.05 0.60 -0.75 4.35 4.25 1o8bB1 LEU 150 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 1o8bB1 LEU 150 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1o8bB1 LEU 150 HG 0.00 0.14 -0.04 -0.04 1.64 1.71 1o8bB1 LEU 150 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.68 1o8bB1 LEU 150 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1o8bB1 GLY 151 H 0.01 0.50 -0.52 -0.55 8.43 7.87 1o8bB1 GLY 151 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1o8bB1 GLY 151 HA3 0.01 0.10 0.69 -0.51 4.01 4.30 1o8bB1 GLY 152 H 0.02 0.47 0.06 -0.55 8.43 8.43 1o8bB1 GLY 152 HA2 0.03 0.24 0.63 -0.51 4.01 4.41 1o8bB1 GLY 152 HA3 0.03 -0.09 0.07 -0.51 4.01 3.51 1o8bB1 ARG 153 H 0.07 0.58 0.15 -0.55 8.46 8.70 1o8bB1 ARG 153 HA 0.03 0.20 0.88 -0.75 4.34 4.70 1o8bB1 ARG 153 HB2 0.02 0.04 -0.03 -0.04 1.90 1.90 1o8bB1 ARG 153 HB3 0.06 -0.11 0.16 -0.04 1.80 1.87 1o8bB1 ARG 153 HG2 -0.01 0.03 -0.22 -0.04 1.67 1.43 1o8bB1 ARG 153 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 1o8bB1 ARG 153 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1o8bB1 ARG 153 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1o8bB1 PRO 154 HA 0.09 0.13 0.43 -0.51 4.44 4.58 1o8bB1 PRO 154 HB2 0.03 -0.05 -0.09 -0.04 2.28 2.13 1o8bB1 PRO 154 HB3 0.03 0.03 -0.08 -0.04 2.02 1.97 1o8bB1 PRO 154 HG2 0.02 -0.03 0.06 -0.04 2.03 2.03 1o8bB1 PRO 154 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 1o8bB1 PRO 154 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 1o8bB1 PRO 154 HD3 0.03 0.24 -0.29 -0.04 3.65 3.58 1o8bB1 GLU 155 H 0.13 0.64 0.24 -0.55 8.60 9.06 1o8bB1 GLU 155 HA 0.07 0.10 0.77 -0.75 4.29 4.47 1o8bB1 GLU 155 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 1o8bB1 GLU 155 HB3 0.17 0.04 0.18 -0.04 1.99 2.35 1o8bB1 GLU 155 HG2 0.06 -0.04 -0.09 -0.04 2.34 2.22 1o8bB1 GLU 155 HG3 0.05 0.05 -0.04 -0.04 2.34 2.36 1o8bB1 TYR 156 H 0.19 0.14 0.07 -0.55 8.29 8.13 1o8bB1 TYR 156 HA 0.02 0.16 0.61 -0.75 4.56 4.60 1o8bB1 TYR 156 HB2 0.01 0.01 0.11 -0.04 3.06 3.15 1o8bB1 TYR 156 HB3 0.01 -0.04 0.15 -0.04 2.98 3.06 1o8bB1 TYR 156 HD2 0.01 0.07 0.03 -0.04 7.15 7.22 1o8bB1 TYR 156 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1o8bB1 ARG 157 H 0.19 0.67 0.37 -0.55 8.46 9.14 1o8bB1 ARG 157 HA -0.00 0.06 0.61 -0.75 4.34 4.25 1o8bB1 ARG 157 HB2 0.06 0.01 0.10 -0.04 1.90 2.03 1o8bB1 ARG 157 HB3 0.05 -0.09 0.25 -0.04 1.80 1.97 1o8bB1 ARG 157 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.57 1o8bB1 ARG 157 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1o8bB1 ARG 157 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.13 1o8bB1 ARG 157 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 1o8bB1 GLN 158 H -0.12 0.24 0.18 -0.55 8.47 8.22 1o8bB1 GLN 158 HA -0.52 -0.02 0.30 -0.75 4.36 3.37 1o8bB1 GLN 158 HB2 -0.11 -0.00 0.13 -0.04 2.15 2.13 1o8bB1 GLN 158 HB3 -0.16 -0.02 0.06 -0.04 2.02 1.86 1o8bB1 GLN 158 HG2 -0.13 0.21 0.14 -0.04 2.40 2.58 1o8bB1 GLN 158 HG3 -0.08 -0.02 0.07 -0.04 2.39 2.32 1o8bB1 GLN 158 HE21 0.08 -0.03 0.02 -0.04 6.97 7.00 1o8bB1 GLN 158 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1o8bB1 GLY 159 H -0.23 0.11 0.20 -0.55 8.43 7.97 1o8bB1 GLY 159 HA2 -0.07 -0.02 0.32 -0.51 4.01 3.74 1o8bB1 GLY 159 HA3 -0.06 0.05 0.27 -0.51 4.01 3.75 1o8bB1 VAL 160 H -0.08 0.35 -0.11 -0.55 8.24 7.84 1o8bB1 VAL 160 HA -0.00 0.14 1.00 -0.75 4.13 4.51 1o8bB1 VAL 160 HB -0.00 0.05 0.01 -0.04 2.12 2.14 1o8bB1 VAL 160 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.80 1o8bB1 VAL 160 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 1o8bB1 VAL 161 H 0.02 0.24 0.20 -0.55 8.24 8.15 1o8bB1 VAL 161 HA 0.05 0.32 0.80 -0.75 4.13 4.54 1o8bB1 VAL 161 HB 0.03 -0.00 -0.10 -0.04 2.12 2.00 1o8bB1 VAL 161 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 1o8bB1 VAL 161 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 1o8bB1 THR 162 H 0.04 0.57 0.21 -0.55 8.28 8.54 1o8bB1 THR 162 HA 0.03 0.21 0.77 -0.75 4.39 4.65 1o8bB1 THR 162 HB 0.04 -0.11 0.18 -0.04 4.32 4.39 1o8bB1 THR 162 HG23 0.05 0.09 -0.12 -0.04 1.22 1.19 1o8bB1 ASP 163 H 0.03 0.14 0.17 -0.55 8.40 8.20 1o8bB1 ASP 163 HA 0.02 0.16 0.44 -0.75 4.63 4.50 1o8bB1 ASP 163 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 1o8bB1 ASP 163 HB3 0.02 -0.00 0.16 -0.04 2.70 2.83 1o8bB1 ASN 164 H 0.02 -0.04 -0.34 -0.55 8.53 7.62 1o8bB1 ASN 164 HA 0.01 0.24 0.80 -0.75 4.76 5.07 1o8bB1 ASN 164 HB2 0.02 -0.07 -0.04 -0.04 2.88 2.75 1o8bB1 ASN 164 HB3 0.01 0.09 0.11 -0.04 2.79 2.97 1o8bB1 ASN 164 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 1o8bB1 ASN 164 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1o8bB1 GLY 165 H 0.02 0.58 -0.32 -0.55 8.43 8.17 1o8bB1 GLY 165 HA2 0.02 0.05 0.30 -0.51 4.01 3.88 1o8bB1 GLY 165 HA3 0.02 0.12 0.51 -0.51 4.01 4.14 1o8bB1 ASN 166 H 0.03 -0.16 -0.14 -0.55 8.53 7.72 1o8bB1 ASN 166 HA 0.03 0.26 0.89 -0.75 4.76 5.18 1o8bB1 ASN 166 HB2 0.03 -0.19 -0.04 -0.04 2.88 2.64 1o8bB1 ASN 166 HB3 0.03 0.27 0.03 -0.04 2.79 3.08 1o8bB1 ASN 166 HD21 0.01 0.08 -0.12 -0.04 7.03 6.96 1o8bB1 ASN 166 HD22 0.02 -0.13 -0.13 -0.04 7.74 7.45 1o8bB1 VAL 167 H 0.05 0.56 0.30 -0.55 8.24 8.60 1o8bB1 VAL 167 HA 0.11 0.25 0.97 -0.75 4.13 4.71 1o8bB1 VAL 167 HB 0.33 0.01 0.14 -0.04 2.12 2.55 1o8bB1 VAL 167 HG13 0.17 0.02 -0.01 -0.04 0.97 1.10 1o8bB1 VAL 167 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 1o8bB1 ILE 168 H 0.16 0.27 0.22 -0.55 8.25 8.34 1o8bB1 ILE 168 HA 0.07 0.33 1.03 -0.75 4.18 4.86 1o8bB1 ILE 168 HB 0.08 -0.01 0.10 -0.04 1.89 2.02 1o8bB1 ILE 168 HG12 0.06 -0.00 -0.17 -0.04 1.49 1.34 1o8bB1 ILE 168 HG13 0.07 -0.08 -0.32 -0.04 1.21 0.83 1o8bB1 ILE 168 HG23 0.07 -0.00 -0.25 -0.04 0.93 0.71 1o8bB1 ILE 168 HD13 0.06 0.01 -0.06 -0.04 0.88 0.85 1o8bB1 LEU 169 H 0.06 0.70 0.27 -0.55 8.37 8.86 1o8bB1 LEU 169 HA 0.11 0.16 0.72 -0.75 4.35 4.59 1o8bB1 LEU 169 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 1o8bB1 LEU 169 HB3 0.05 -0.03 -0.15 -0.04 1.64 1.47 1o8bB1 LEU 169 HG 0.01 -0.03 -0.19 -0.04 1.64 1.38 1o8bB1 LEU 169 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 1o8bB1 LEU 169 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1o8bB1 ASP 170 H 0.10 0.69 0.16 -0.55 8.40 8.80 1o8bB1 ASP 170 HA 0.03 0.20 0.57 -0.75 4.63 4.67 1o8bB1 ASP 170 HB2 0.09 0.02 0.09 -0.04 2.71 2.86 1o8bB1 ASP 170 HB3 -0.10 0.02 -0.19 -0.04 2.70 2.38 1o8bB1 VAL 171 H -0.01 0.62 0.08 -0.55 8.24 8.39 1o8bB1 VAL 171 HA 0.09 0.14 0.55 -0.75 4.13 4.16 1o8bB1 VAL 171 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 1o8bB1 VAL 171 HG13 0.04 0.02 -0.31 -0.04 0.97 0.68 1o8bB1 VAL 171 HG23 0.04 0.04 -0.18 -0.04 0.95 0.80 1o8bB1 HIS 172 H 0.22 0.70 0.27 -0.55 8.41 9.06 1o8bB1 HIS 172 HA -0.01 0.17 0.69 -0.75 4.63 4.73 1o8bB1 HIS 172 HB2 -0.01 0.06 0.12 -0.04 3.26 3.39 1o8bB1 HIS 172 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.17 1o8bB1 HIS 172 HD2 -0.01 0.26 0.02 -0.04 6.97 7.20 1o8bB1 HIS 172 HE1 -0.08 -0.04 -0.01 -0.04 7.75 7.58 1o8bB1 GLY 173 H 0.06 0.22 0.09 -0.55 8.43 8.26 1o8bB1 GLY 173 HA2 0.05 -0.00 0.20 -0.51 4.01 3.74 1o8bB1 GLY 173 HA3 0.05 0.10 0.16 -0.51 4.01 3.82 1o8bB1 GLU 175 HA 0.02 -0.04 0.14 -0.75 4.29 3.66 1o8bB1 GLU 175 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 1o8bB1 GLU 175 HB3 0.02 -0.06 -0.05 -0.04 1.99 1.85 1o8bB1 GLU 175 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 1o8bB1 GLU 175 HG3 0.02 0.08 -0.23 -0.04 2.34 2.17 1o8bB1 ILE 176 H 0.02 0.62 0.11 -0.55 8.25 8.45 1o8bB1 ILE 176 HA 0.02 0.10 0.50 -0.75 4.18 4.04 1o8bB1 ILE 176 HB 0.02 -0.05 0.08 -0.04 1.89 1.90 1o8bB1 ILE 176 HG12 0.02 0.06 -0.18 -0.04 1.49 1.35 1o8bB1 ILE 176 HG13 0.02 0.08 -0.08 -0.04 1.21 1.19 1o8bB1 ILE 176 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.63 1o8bB1 ILE 176 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 1o8bB1 LEU 177 H 0.01 0.35 0.20 -0.55 8.37 8.38 1o8bB1 LEU 177 HA 0.02 0.06 0.24 -0.75 4.35 3.91 1o8bB1 LEU 177 HB2 0.01 -0.00 0.05 -0.04 1.64 1.65 1o8bB1 LEU 177 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1o8bB1 LEU 177 HG 0.01 0.27 0.05 -0.04 1.64 1.93 1o8bB1 LEU 177 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1o8bB1 LEU 177 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 1o8bB1 ASP 178 H 0.00 0.12 -0.31 -0.55 8.40 7.66 1o8bB1 ASP 178 HA -0.03 0.21 0.83 -0.75 4.63 4.90 1o8bB1 ASP 178 HB2 -0.01 0.05 -0.13 -0.04 2.71 2.57 1o8bB1 ASP 178 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 1o8bB1 PRO 179 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1o8bB1 PRO 179 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 1o8bB1 PRO 179 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1o8bB1 PRO 179 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 1o8bB1 PRO 179 HG3 0.02 0.11 -0.04 -0.04 2.03 2.08 1o8bB1 PRO 179 HD2 -0.03 0.09 0.08 -0.04 3.68 3.78 1o8bB1 PRO 179 HD3 0.00 0.28 -0.48 -0.04 3.65 3.41 1o8bB1 ILE 180 H -0.03 0.11 -0.21 -0.55 8.25 7.57 1o8bB1 ILE 180 HA -0.02 0.02 0.45 -0.75 4.18 3.88 1o8bB1 ILE 180 HB -0.04 -0.04 0.01 -0.04 1.89 1.78 1o8bB1 ILE 180 HG12 -0.03 -0.07 -0.31 -0.04 1.49 1.05 1o8bB1 ILE 180 HG13 -0.03 -0.02 -0.15 -0.04 1.21 0.96 1o8bB1 ILE 180 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.69 1o8bB1 ILE 180 HD13 -0.04 0.04 -0.02 -0.04 0.88 0.82 1o8bB1 ALA 181 H -0.02 0.06 -0.27 -0.55 8.40 7.62 1o8bB1 ALA 181 HA -0.01 0.02 0.26 -0.75 4.34 3.85 1o8bB1 ALA 181 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1o8bB1 GLU 183 HA -0.00 -0.12 0.32 -0.75 4.29 3.74 1o8bB1 GLU 183 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 1o8bB1 GLU 183 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 1o8bB1 GLU 183 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1o8bB1 GLU 183 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.38 1o8bB1 ASN 184 H -0.01 0.72 -0.65 -0.55 8.53 8.04 1o8bB1 ASN 184 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 1o8bB1 ASN 184 HB2 -0.01 0.12 0.13 -0.04 2.88 3.07 1o8bB1 ASN 184 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 1o8bB1 ASN 184 HD21 -0.02 -0.06 -0.08 -0.04 7.03 6.83 1o8bB1 ASN 184 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 1o8bB1 ALA 185 H -0.01 0.56 0.33 -0.55 8.40 8.74 1o8bB1 ALA 185 HA -0.01 0.02 0.31 -0.75 4.34 3.90 1o8bB1 ALA 185 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1o8bB1 ILE 186 H -0.00 0.17 -0.29 -0.55 8.25 7.57 1o8bB1 ILE 186 HA 0.00 0.08 0.38 -0.75 4.18 3.89 1o8bB1 ILE 186 HB 0.00 0.06 0.06 -0.04 1.89 1.98 1o8bB1 ILE 186 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 1o8bB1 ILE 186 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.02 1o8bB1 ILE 186 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1o8bB1 ILE 186 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1o8bB1 ASN 187 H -0.01 0.64 -0.06 -0.55 8.53 8.55 1o8bB1 ASN 187 HA -0.01 0.01 0.38 -0.75 4.76 4.38 1o8bB1 ASN 187 HB2 -0.02 0.10 0.12 -0.04 2.88 3.03 1o8bB1 ASN 187 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.69 1o8bB1 ASN 187 HD21 -0.06 -0.06 0.03 -0.04 7.03 6.90 1o8bB1 ASN 187 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 1o8bB1 ALA 188 H -0.01 0.29 -0.64 -0.55 8.40 7.50 1o8bB1 ALA 188 HA -0.01 0.03 0.54 -0.75 4.34 4.14 1o8bB1 ALA 188 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1o8bB1 ILE 189 H -0.01 0.42 -0.39 -0.55 8.25 7.72 1o8bB1 ILE 189 HA -0.01 0.07 0.45 -0.75 4.18 3.94 1o8bB1 ILE 189 HB -0.00 0.03 0.13 -0.04 1.89 2.01 1o8bB1 ILE 189 HG12 -0.00 -0.05 -0.02 -0.04 1.49 1.37 1o8bB1 ILE 189 HG13 -0.00 0.18 0.09 -0.04 1.21 1.44 1o8bB1 ILE 189 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 1o8bB1 ILE 189 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1o8bB1 PRO 190 HA -0.01 0.06 0.51 -0.51 4.44 4.49 1o8bB1 PRO 190 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.27 1o8bB1 PRO 190 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.05 1o8bB1 PRO 190 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1o8bB1 PRO 190 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1o8bB1 PRO 190 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 1o8bB1 PRO 190 HD3 -0.01 0.37 0.35 -0.04 3.65 4.32 1o8bB1 GLY 191 H -0.01 0.16 0.16 -0.55 8.43 8.20 1o8bB1 GLY 191 HA2 -0.01 -0.06 0.39 -0.51 4.01 3.82 1o8bB1 GLY 191 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 1o8bB1 VAL 192 H -0.00 0.59 -0.22 -0.55 8.24 8.06 1o8bB1 VAL 192 HA 0.00 0.06 0.76 -0.75 4.13 4.20 1o8bB1 VAL 192 HB -0.00 0.24 0.10 -0.04 2.12 2.41 1o8bB1 VAL 192 HG13 0.00 -0.02 -0.42 -0.04 0.97 0.50 1o8bB1 VAL 192 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1o8bB1 VAL 193 H 0.01 0.67 0.32 -0.55 8.24 8.69 1o8bB1 VAL 193 HA -0.00 0.13 0.74 -0.75 4.13 4.24 1o8bB1 VAL 193 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 1o8bB1 VAL 193 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1o8bB1 VAL 193 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 1o8bB1 THR 194 H 0.01 0.26 0.24 -0.55 8.28 8.24 1o8bB1 THR 194 HA -0.02 0.25 0.78 -0.75 4.39 4.65 1o8bB1 THR 194 HB 0.03 -0.16 -0.03 -0.04 4.32 4.11 1o8bB1 THR 194 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.02 1o8bB1 VAL 195 H -0.02 0.28 0.16 -0.55 8.24 8.12 1o8bB1 VAL 195 HA 0.04 0.20 1.03 -0.75 4.13 4.63 1o8bB1 VAL 195 HB 0.01 0.03 -0.01 -0.04 2.12 2.12 1o8bB1 VAL 195 HG13 -0.01 0.01 0.10 -0.04 0.97 1.03 1o8bB1 VAL 195 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 1o8bB1 GLY 196 H 0.08 0.79 0.23 -0.55 8.43 8.98 1o8bB1 GLY 196 HA2 0.26 0.00 0.36 -0.51 4.01 4.13 1o8bB1 GLY 196 HA3 0.15 0.23 0.50 -0.51 4.01 4.38 1o8bB1 LEU 197 H 0.08 0.21 -0.67 -0.55 8.37 7.44 1o8bB1 LEU 197 HA 0.13 0.15 0.89 -0.75 4.35 4.77 1o8bB1 LEU 197 HB2 0.03 -0.03 0.11 -0.04 1.64 1.72 1o8bB1 LEU 197 HB3 0.04 -0.02 -0.08 -0.04 1.64 1.54 1o8bB1 LEU 197 HG 0.05 -0.05 -0.08 -0.04 1.64 1.51 1o8bB1 LEU 197 HD13 0.02 0.05 0.02 -0.04 0.93 0.98 1o8bB1 LEU 197 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 1o8bB1 PHE 198 H 0.26 0.27 0.02 -0.55 8.34 8.34 1o8bB1 PHE 198 HA -0.05 0.11 0.78 -0.75 4.62 4.71 1o8bB1 PHE 198 HB2 -0.13 -0.03 0.19 -0.04 3.15 3.14 1o8bB1 PHE 198 HB3 -0.18 0.28 0.20 -0.04 3.06 3.31 1o8bB1 PHE 198 HD2 -0.06 0.01 -0.31 -0.04 7.28 6.88 1o8bB1 PHE 198 HE2 0.14 -0.02 -0.16 -0.04 7.38 7.30 1o8bB1 PHE 198 HZ 0.09 -0.12 -0.23 -0.04 7.32 7.02 1o8bB1 ALA 199 H -0.02 0.10 -0.08 -0.55 8.40 7.86 1o8bB1 ALA 199 HA 0.01 0.25 0.81 -0.75 4.34 4.65 1o8bB1 ALA 199 HB3 -0.00 -0.01 -0.31 -0.04 1.41 1.05 1o8bB1 ASN 200 H -0.04 0.09 0.07 -0.55 8.53 8.11 1o8bB1 ASN 200 HA -0.03 0.10 0.67 -0.75 4.76 4.75 1o8bB1 ASN 200 HB2 -0.05 -0.02 0.11 -0.04 2.88 2.87 1o8bB1 ASN 200 HB3 -0.04 0.05 -0.00 -0.04 2.79 2.76 1o8bB1 ASN 200 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1o8bB1 ASN 200 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 1o8bB1 ARG 201 H -0.05 0.01 -0.29 -0.55 8.46 7.58 1o8bB1 ARG 201 HA -0.01 0.19 0.66 -0.75 4.34 4.42 1o8bB1 ARG 201 HB2 -0.04 -0.02 -0.12 -0.04 1.90 1.68 1o8bB1 ARG 201 HB3 -0.06 -0.08 0.06 -0.04 1.80 1.68 1o8bB1 ARG 201 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 1o8bB1 ARG 201 HG3 0.01 0.04 -0.08 -0.04 1.67 1.61 1o8bB1 ARG 201 HD2 0.14 -0.16 -0.20 -0.04 3.22 2.96 1o8bB1 ARG 201 HD3 0.07 0.17 -0.39 -0.04 3.22 3.03 1o8bB1 GLY 202 H -0.03 0.19 -0.16 -0.55 8.43 7.88 1o8bB1 GLY 202 HA2 -0.09 0.17 0.69 -0.51 4.01 4.27 1o8bB1 GLY 202 HA3 -0.07 0.11 0.32 -0.51 4.01 3.87 1o8bB1 ALA 203 H -0.18 0.17 0.06 -0.55 8.40 7.91 1o8bB1 ALA 203 HA -0.19 0.08 0.69 -0.75 4.34 4.17 1o8bB1 ALA 203 HB3 -0.12 0.02 -0.02 -0.04 1.41 1.25 1o8bB1 ASP 204 H 0.11 0.48 0.39 -0.55 8.40 8.83 1o8bB1 ASP 204 HA 0.02 0.15 0.83 -0.75 4.63 4.88 1o8bB1 ASP 204 HB2 0.05 -0.02 0.18 -0.04 2.71 2.88 1o8bB1 ASP 204 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 1o8bB1 VAL 205 H 0.01 0.46 0.36 -0.55 8.24 8.52 1o8bB1 VAL 205 HA -0.02 0.30 0.92 -0.75 4.13 4.57 1o8bB1 VAL 205 HB -0.22 -0.09 0.06 -0.04 2.12 1.83 1o8bB1 VAL 205 HG13 -0.17 -0.01 -0.21 -0.04 0.97 0.54 1o8bB1 VAL 205 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 1o8bB1 ALA 206 H -0.03 0.73 0.32 -0.55 8.40 8.88 1o8bB1 ALA 206 HA -0.04 0.25 0.99 -0.75 4.34 4.79 1o8bB1 ALA 206 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 1o8bB1 LEU 207 H -0.05 0.79 0.28 -0.55 8.37 8.84 1o8bB1 LEU 207 HA 0.00 0.24 0.88 -0.75 4.35 4.71 1o8bB1 LEU 207 HB2 -0.04 -0.07 0.17 -0.04 1.64 1.66 1o8bB1 LEU 207 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.53 1o8bB1 LEU 207 HG -0.12 0.01 -0.26 -0.04 1.64 1.23 1o8bB1 LEU 207 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.67 1o8bB1 LEU 207 HD23 0.05 0.05 -0.24 -0.04 0.89 0.70 1o8bB1 ILE 208 H -0.00 0.77 0.24 -0.55 8.25 8.71 1o8bB1 ILE 208 HA -0.01 0.40 0.99 -0.75 4.18 4.80 1o8bB1 ILE 208 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1o8bB1 ILE 208 HG12 -0.02 0.03 -0.36 -0.04 1.49 1.10 1o8bB1 ILE 208 HG13 -0.02 0.02 -0.16 -0.04 1.21 1.00 1o8bB1 ILE 208 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1o8bB1 ILE 208 HD13 -0.03 0.03 -0.29 -0.04 0.88 0.56 1o8bB1 GLY 209 H -0.00 0.56 0.36 -0.55 8.43 8.81 1o8bB1 GLY 209 HA2 0.00 0.09 0.60 -0.51 4.01 4.20 1o8bB1 GLY 209 HA3 -0.00 0.02 0.36 -0.51 4.01 3.87 1o8bB1 THR 210 H -0.00 0.50 0.26 -0.55 8.28 8.49 1o8bB1 THR 210 HA -0.00 0.12 0.91 -0.75 4.39 4.66 1o8bB1 THR 210 HB -0.00 0.00 0.13 -0.04 4.32 4.41 1o8bB1 THR 210 HG23 -0.00 0.07 -0.19 -0.04 1.22 1.06 1o8bB1 PRO 211 HA -0.01 0.09 0.45 -0.51 4.44 4.47 1o8bB1 PRO 211 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 1o8bB1 PRO 211 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1o8bB1 PRO 211 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1o8bB1 PRO 211 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1o8bB1 PRO 211 HD2 -0.00 0.13 0.22 -0.04 3.68 3.98 1o8bB1 PRO 211 HD3 -0.00 0.11 0.23 -0.04 3.65 3.95 1o8bB1 ASP 212 H -0.00 0.06 -0.35 -0.55 8.40 7.55 1o8bB1 ASP 212 HA -0.00 0.17 0.69 -0.75 4.63 4.74 1o8bB1 ASP 212 HB2 -0.00 0.03 -0.05 -0.04 2.71 2.65 1o8bB1 ASP 212 HB3 -0.00 0.02 0.11 -0.04 2.70 2.78 1o8bB1 GLY 213 H -0.00 0.43 -0.32 -0.55 8.43 8.00 1o8bB1 GLY 213 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 1o8bB1 GLY 213 HA3 0.00 0.24 0.88 -0.51 4.01 4.62 1o8bB1 VAL 214 H 0.02 0.15 0.12 -0.55 8.24 7.97 1o8bB1 VAL 214 HA 0.01 0.19 0.69 -0.75 4.13 4.27 1o8bB1 VAL 214 HB 0.04 0.01 0.08 -0.04 2.12 2.20 1o8bB1 VAL 214 HG13 0.04 -0.00 -0.29 -0.04 0.97 0.68 1o8bB1 VAL 214 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 1o8bB1 LYS 215 H 0.01 0.68 0.35 -0.55 8.42 8.91 1o8bB1 LYS 215 HA 0.01 0.13 0.86 -0.75 4.32 4.58 1o8bB1 LYS 215 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.82 1o8bB1 LYS 215 HB3 0.00 -0.03 0.12 -0.04 1.79 1.85 1o8bB1 LYS 215 HG2 0.00 0.05 -0.39 -0.04 1.46 1.09 1o8bB1 LYS 215 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 1o8bB1 LYS 215 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 1o8bB1 LYS 215 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 1o8bB1 LYS 215 HE2 -0.01 0.04 -0.11 -0.04 2.99 2.87 1o8bB1 LYS 215 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1o8bB1 THR 216 H 0.02 0.18 0.13 -0.55 8.28 8.07 1o8bB1 THR 216 HA 0.03 0.30 0.93 -0.75 4.39 4.90 1o8bB1 THR 216 HB 0.05 -0.04 0.13 -0.04 4.32 4.41 1o8bB1 THR 216 HG23 0.09 -0.00 -0.22 -0.04 1.22 1.04 1o8bB1 ILE 217 H 0.00 0.71 0.34 -0.55 8.25 8.76 1o8bB1 ILE 217 HA 0.01 0.12 0.92 -0.75 4.18 4.48 1o8bB1 ILE 217 HB -0.01 -0.04 0.11 -0.04 1.89 1.90 1o8bB1 ILE 217 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 1o8bB1 ILE 217 HG13 -0.00 -0.15 -0.68 -0.04 1.21 0.34 1o8bB1 ILE 217 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 1o8bB1 ILE 217 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 1o8bB1 VAL 218 H 0.01 0.15 0.04 -0.55 8.24 7.89 1o8bB1 VAL 218 HA 0.01 0.35 0.85 -0.75 4.13 4.59 1o8bB1 VAL 218 HB 0.03 0.09 0.10 -0.04 2.12 2.30 1o8bB1 VAL 218 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 1o8bB1 VAL 218 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98