============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 -16.643 -5.111 -0.490 -99.200 -91.000 PHE 20 1.000 3.958 18.590 4.085 -99.200 -91.000 PHE 29 1.000 -14.190 22.059 -11.792 -99.200 -91.000 TYR 42 0.840 7.121 15.222 -10.308 -99.200 -91.000 PHE 74 1.000 -8.645 26.137 -7.595 -99.200 -91.000 PHE 96 1.000 -7.808 2.877 -1.338 -99.200 -91.000 PHE 109 1.000 -6.302 -15.431 -3.774 -99.200 -91.000 HIS 110 0.900 -0.960 -18.367 -8.632 -99.200 -91.000 HIS 117 0.900 14.909 1.664 -5.659 -99.200 -91.000 HIS 149 0.900 -6.596 -5.829 3.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1dA9 GLN 18 HA -0.01 -0.08 0.16 -0.75 4.36 3.68 1p1dA9 GLN 18 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.07 1p1dA9 GLN 18 HB3 -0.02 0.07 -0.16 -0.04 2.02 1.87 1p1dA9 GLN 18 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.35 1p1dA9 GLN 18 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1p1dA9 GLN 18 HE21 -0.01 -0.10 0.05 -0.04 6.97 6.87 1p1dA9 GLN 18 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1p1dA9 VAL 19 H -0.01 0.10 0.07 -0.55 8.24 7.86 1p1dA9 VAL 19 HA 0.01 0.16 0.90 -0.75 4.13 4.44 1p1dA9 VAL 19 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1p1dA9 VAL 19 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1p1dA9 VAL 19 HG23 0.00 -0.01 0.12 -0.04 0.95 1.03 1p1dA9 VAL 20 H 0.01 0.28 0.17 -0.55 8.24 8.15 1p1dA9 VAL 20 HA -0.05 -0.03 0.34 -0.75 4.13 3.64 1p1dA9 VAL 20 HB -0.08 0.26 0.15 -0.04 2.12 2.41 1p1dA9 VAL 20 HG13 -0.06 -0.00 -0.32 -0.04 0.97 0.54 1p1dA9 VAL 20 HG23 -0.29 -0.00 -0.06 -0.04 0.95 0.56 1p1dA9 HIS 21 H -0.50 0.15 0.13 -0.55 8.41 7.65 1p1dA9 HIS 21 HA 0.02 0.10 0.90 -0.75 4.63 4.90 1p1dA9 HIS 21 HB2 0.02 0.06 0.06 -0.04 3.26 3.37 1p1dA9 HIS 21 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 1p1dA9 HIS 21 HD2 0.02 0.16 0.03 -0.04 6.97 7.13 1p1dA9 HIS 21 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1p1dA9 THR 22 H 0.09 0.08 0.17 -0.55 8.28 8.08 1p1dA9 THR 22 HA 0.06 -0.02 0.45 -0.75 4.39 4.13 1p1dA9 THR 22 HB 0.08 0.02 0.05 -0.04 4.32 4.43 1p1dA9 THR 22 HG23 0.06 0.00 -0.02 -0.04 1.22 1.22 1p1dA9 GLU 23 H 0.17 0.56 0.40 -0.55 8.60 9.18 1p1dA9 GLU 23 HA 0.11 0.07 0.56 -0.75 4.29 4.28 1p1dA9 GLU 23 HB2 0.15 -0.04 -0.11 -0.04 2.09 2.05 1p1dA9 GLU 23 HB3 0.20 0.01 0.02 -0.04 1.99 2.18 1p1dA9 GLU 23 HG2 0.15 -0.01 0.24 -0.04 2.34 2.68 1p1dA9 GLU 23 HG3 0.15 0.16 -0.05 -0.04 2.34 2.57 1p1dA9 THR 24 H 0.06 0.19 0.22 -0.55 8.28 8.19 1p1dA9 THR 24 HA -0.24 0.15 1.20 -0.75 4.39 4.74 1p1dA9 THR 24 HB -0.07 0.06 0.01 -0.04 4.32 4.28 1p1dA9 THR 24 HG23 -0.07 0.01 -0.14 -0.04 1.22 0.98 1p1dA9 THR 25 H -0.36 0.70 0.33 -0.55 8.28 8.41 1p1dA9 THR 25 HA -0.01 0.16 0.83 -0.75 4.39 4.61 1p1dA9 THR 25 HB 0.17 -0.01 -0.18 -0.04 4.32 4.26 1p1dA9 THR 25 HG23 -0.44 0.01 -0.16 -0.04 1.22 0.59 1p1dA9 GLU 26 H 0.01 0.15 0.17 -0.55 8.60 8.38 1p1dA9 GLU 26 HA -0.03 0.27 1.15 -0.75 4.29 4.93 1p1dA9 GLU 26 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1p1dA9 GLU 26 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1p1dA9 GLU 26 HG2 0.02 0.03 -0.31 -0.04 2.34 2.03 1p1dA9 GLU 26 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.27 1p1dA9 VAL 27 H -0.00 0.29 0.42 -0.55 8.24 8.40 1p1dA9 VAL 27 HA 0.02 0.20 0.92 -0.75 4.13 4.52 1p1dA9 VAL 27 HB 0.02 -0.11 0.05 -0.04 2.12 2.03 1p1dA9 VAL 27 HG13 0.03 0.02 0.00 -0.04 0.97 0.99 1p1dA9 VAL 27 HG23 -0.01 0.06 -0.33 -0.04 0.95 0.62 1p1dA9 VAL 28 H 0.03 0.22 0.12 -0.55 8.24 8.07 1p1dA9 VAL 28 HA 0.04 0.24 1.04 -0.75 4.13 4.70 1p1dA9 VAL 28 HB 0.02 0.00 0.14 -0.04 2.12 2.25 1p1dA9 VAL 28 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1p1dA9 VAL 28 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.65 1p1dA9 LEU 29 H 0.08 0.83 0.29 -0.55 8.37 9.03 1p1dA9 LEU 29 HA 0.08 0.13 0.97 -0.75 4.35 4.77 1p1dA9 LEU 29 HB2 0.20 0.05 0.14 -0.04 1.64 1.99 1p1dA9 LEU 29 HB3 0.44 0.01 -0.03 -0.04 1.64 2.02 1p1dA9 LEU 29 HG 0.08 -0.01 -0.20 -0.04 1.64 1.47 1p1dA9 LEU 29 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.90 1p1dA9 LEU 29 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.88 1p1dA9 THR 30 H -0.06 0.13 0.08 -0.55 8.28 7.88 1p1dA9 THR 30 HA 0.03 0.22 0.79 -0.75 4.39 4.68 1p1dA9 THR 30 HB -0.12 -0.01 -0.06 -0.04 4.32 4.08 1p1dA9 THR 30 HG23 -0.01 0.02 0.13 -0.04 1.22 1.32 1p1dA9 ALA 31 H -0.11 0.48 0.01 -0.55 8.40 8.24 1p1dA9 ALA 31 HA -1.05 0.28 0.89 -0.75 4.34 3.70 1p1dA9 ALA 31 HB3 0.17 -0.01 0.10 -0.04 1.41 1.63 1p1dA9 ASP 32 H -0.34 0.41 0.38 -0.55 8.40 8.30 1p1dA9 ASP 32 HA -0.10 0.24 0.63 -0.75 4.63 4.65 1p1dA9 ASP 32 HB2 -0.15 0.10 0.21 -0.04 2.71 2.83 1p1dA9 ASP 32 HB3 -0.08 -0.42 0.13 -0.04 2.70 2.29 1p1dA9 PRO 33 HA -0.01 0.17 0.43 -0.51 4.44 4.52 1p1dA9 PRO 33 HB2 -0.01 0.04 0.12 -0.04 2.28 2.39 1p1dA9 PRO 33 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1p1dA9 PRO 33 HG2 -0.02 0.02 0.00 -0.04 2.03 2.00 1p1dA9 PRO 33 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1p1dA9 PRO 33 HD2 -0.04 0.03 0.23 -0.04 3.68 3.86 1p1dA9 PRO 33 HD3 -0.04 0.24 0.26 -0.04 3.65 4.07 1p1dA9 VAL 34 H -0.03 -0.19 -0.57 -0.55 8.24 6.89 1p1dA9 VAL 34 HA -0.01 0.28 0.94 -0.75 4.13 4.58 1p1dA9 VAL 34 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 1p1dA9 VAL 34 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 1p1dA9 VAL 34 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 1p1dA9 THR 35 H -0.04 -0.18 0.06 -0.55 8.28 7.57 1p1dA9 THR 35 HA 0.01 0.29 0.86 -0.75 4.39 4.80 1p1dA9 THR 35 HB -0.01 -0.13 -0.10 -0.04 4.32 4.04 1p1dA9 THR 35 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1p1dA9 GLY 36 H -0.06 -0.07 0.11 -0.55 8.43 7.86 1p1dA9 GLY 36 HA2 -0.17 0.00 0.52 -0.51 4.01 3.85 1p1dA9 GLY 36 HA3 0.07 0.15 0.46 -0.51 4.01 4.18 1p1dA9 PHE 37 H 0.18 0.58 0.41 -0.55 8.34 8.96 1p1dA9 PHE 37 HA -0.01 -0.01 0.88 -0.75 4.62 4.73 1p1dA9 PHE 37 HB2 0.00 0.09 0.12 -0.04 3.15 3.33 1p1dA9 PHE 37 HB3 -0.00 -0.10 0.03 -0.04 3.06 2.94 1p1dA9 PHE 37 HD2 -0.00 -0.09 -0.16 -0.04 7.28 7.00 1p1dA9 PHE 37 HE2 0.00 -0.03 -0.37 -0.04 7.38 6.93 1p1dA9 PHE 37 HZ 0.00 -0.02 -0.45 -0.04 7.32 6.82 1p1dA9 GLY 38 H 0.01 0.00 0.08 -0.55 8.43 7.99 1p1dA9 GLY 38 HA2 0.03 0.32 0.66 -0.51 4.01 4.51 1p1dA9 GLY 38 HA3 -0.02 -0.07 0.37 -0.51 4.01 3.78 1p1dA9 ILE 39 H 0.10 0.14 -0.56 -0.55 8.25 7.38 1p1dA9 ILE 39 HA -0.02 0.07 0.69 -0.75 4.18 4.17 1p1dA9 ILE 39 HB 0.06 0.07 -0.01 -0.04 1.89 1.98 1p1dA9 ILE 39 HG12 0.06 0.08 -0.09 -0.04 1.49 1.50 1p1dA9 ILE 39 HG13 0.03 -0.13 -0.17 -0.04 1.21 0.90 1p1dA9 ILE 39 HG23 0.03 0.01 -0.28 -0.04 0.93 0.64 1p1dA9 ILE 39 HD13 0.20 -0.01 -0.02 -0.04 0.88 1.02 1p1dA9 GLN 40 H 0.01 0.48 0.18 -0.55 8.47 8.59 1p1dA9 GLN 40 HA 0.06 0.19 0.83 -0.75 4.36 4.68 1p1dA9 GLN 40 HB2 0.15 -0.19 0.34 -0.04 2.15 2.41 1p1dA9 GLN 40 HB3 0.10 0.04 0.07 -0.04 2.02 2.19 1p1dA9 GLN 40 HG2 0.10 -0.04 -0.21 -0.04 2.40 2.20 1p1dA9 GLN 40 HG3 0.27 0.15 0.03 -0.04 2.39 2.79 1p1dA9 GLN 40 HE21 0.28 -0.02 -0.03 -0.04 6.97 7.15 1p1dA9 GLN 40 HE22 0.09 -0.01 -0.04 -0.04 7.69 7.70 1p1dA9 LEU 41 H 0.04 0.28 0.07 -0.55 8.37 8.22 1p1dA9 LEU 41 HA 0.04 0.07 0.70 -0.75 4.35 4.40 1p1dA9 LEU 41 HB2 0.03 -0.03 -0.17 -0.04 1.64 1.43 1p1dA9 LEU 41 HB3 0.04 0.03 -0.12 -0.04 1.64 1.55 1p1dA9 LEU 41 HG 0.04 0.08 -0.44 -0.04 1.64 1.27 1p1dA9 LEU 41 HD13 0.02 0.00 -0.40 -0.04 0.93 0.52 1p1dA9 LEU 41 HD23 0.06 0.07 -0.18 -0.04 0.89 0.80 1p1dA9 GLN 42 H 0.03 0.61 0.18 -0.55 8.47 8.74 1p1dA9 GLN 42 HA 0.02 0.16 0.77 -0.75 4.36 4.55 1p1dA9 GLN 42 HB2 -0.03 0.06 -0.04 -0.04 2.15 2.10 1p1dA9 GLN 42 HB3 -0.06 -0.07 0.07 -0.04 2.02 1.91 1p1dA9 GLN 42 HG2 0.01 0.06 -0.29 -0.04 2.40 2.14 1p1dA9 GLN 42 HG3 0.02 -0.01 -0.35 -0.04 2.39 2.00 1p1dA9 GLN 42 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1p1dA9 GLN 42 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 1p1dA9 GLY 43 H -0.17 0.18 -0.01 -0.55 8.43 7.87 1p1dA9 GLY 43 HA2 -0.02 0.25 0.60 -0.51 4.01 4.34 1p1dA9 GLY 43 HA3 -0.05 -0.02 0.26 -0.51 4.01 3.69 1p1dA9 SER 44 H -0.18 0.23 -0.17 -0.55 8.46 7.79 1p1dA9 SER 44 HA -0.43 0.06 0.58 -0.75 4.49 3.95 1p1dA9 SER 44 HB2 -0.30 -0.03 0.03 -0.04 3.95 3.62 1p1dA9 SER 44 HB3 -0.37 0.05 0.10 -0.04 3.93 3.67 1p1dA9 VAL 45 H -0.19 0.10 0.02 -0.55 8.24 7.62 1p1dA9 VAL 45 HA -0.15 0.24 0.80 -0.75 4.13 4.27 1p1dA9 VAL 45 HB 0.09 -0.10 0.18 -0.04 2.12 2.25 1p1dA9 VAL 45 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.93 1p1dA9 VAL 45 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1p1dA9 PHE 46 H 0.24 0.08 0.10 -0.55 8.34 8.21 1p1dA9 PHE 46 HA -0.01 0.06 0.30 -0.75 4.62 4.22 1p1dA9 PHE 46 HB2 -0.00 0.10 -0.07 -0.04 3.15 3.13 1p1dA9 PHE 46 HB3 -0.00 0.02 0.10 -0.04 3.06 3.13 1p1dA9 PHE 46 HD2 -0.01 0.04 -0.10 -0.04 7.28 7.17 1p1dA9 PHE 46 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 1p1dA9 PHE 46 HZ -0.01 -0.02 0.11 -0.04 7.32 7.36 1p1dA9 ALA 47 H -1.91 -0.12 -0.55 -0.55 8.40 5.27 1p1dA9 ALA 47 HA -0.49 -0.10 0.22 -0.75 4.34 3.21 1p1dA9 ALA 47 HB3 -0.20 0.05 -0.04 -0.04 1.41 1.18 1p1dA9 THR 48 H 0.31 0.11 -0.18 -0.55 8.28 7.97 1p1dA9 THR 48 HA 0.09 -0.07 0.35 -0.75 4.39 4.00 1p1dA9 THR 48 HB 0.06 0.25 0.36 -0.04 4.32 4.95 1p1dA9 THR 48 HG23 0.17 -0.06 -0.40 -0.04 1.22 0.88 1p1dA9 GLU 49 H 0.12 0.05 0.09 -0.55 8.60 8.32 1p1dA9 GLU 49 HA 0.09 -0.00 0.37 -0.75 4.29 3.98 1p1dA9 GLU 49 HB2 0.03 -0.11 0.16 -0.04 2.09 2.12 1p1dA9 GLU 49 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 1p1dA9 GLU 49 HG2 0.05 0.02 -0.48 -0.04 2.34 1.89 1p1dA9 GLU 49 HG3 0.01 0.09 -0.15 -0.04 2.34 2.25 1p1dA9 THR 50 H 0.01 0.02 0.14 -0.55 8.28 7.91 1p1dA9 THR 50 HA -0.06 -0.02 0.33 -0.75 4.39 3.89 1p1dA9 THR 50 HB -0.08 0.00 0.01 -0.04 4.32 4.21 1p1dA9 THR 50 HG23 -0.29 0.08 -0.25 -0.04 1.22 0.73 1p1dA9 LEU 51 H -0.27 0.10 0.03 -0.55 8.37 7.69 1p1dA9 LEU 51 HA -0.64 0.20 0.71 -0.75 4.35 3.86 1p1dA9 LEU 51 HB2 0.02 -0.19 0.24 -0.04 1.64 1.67 1p1dA9 LEU 51 HB3 0.23 0.01 0.18 -0.04 1.64 2.02 1p1dA9 LEU 51 HG -0.02 -0.13 -0.47 -0.04 1.64 0.97 1p1dA9 LEU 51 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1p1dA9 LEU 51 HD23 0.16 0.04 -0.09 -0.04 0.89 0.96 1p1dA9 SER 52 H -0.07 0.12 0.14 -0.55 8.46 8.11 1p1dA9 SER 52 HA -0.03 0.25 0.37 -0.75 4.49 4.33 1p1dA9 SER 52 HB2 -0.15 -0.17 -0.20 -0.04 3.95 3.39 1p1dA9 SER 52 HB3 -0.11 0.07 0.16 -0.04 3.93 4.01 1p1dA9 SER 53 H 0.09 -0.20 -0.79 -0.55 8.46 7.01 1p1dA9 SER 53 HA 0.20 0.11 0.43 -0.75 4.49 4.47 1p1dA9 SER 53 HB2 0.42 -0.05 -0.01 -0.04 3.95 4.28 1p1dA9 SER 53 HB3 0.22 -0.05 -0.05 -0.04 3.93 4.01 1p1dA9 PRO 54 HA 0.06 0.10 0.38 -0.51 4.44 4.46 1p1dA9 PRO 54 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1p1dA9 PRO 54 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1p1dA9 PRO 54 HG2 0.05 -0.03 0.05 -0.04 2.03 2.05 1p1dA9 PRO 54 HG3 0.04 0.05 0.13 -0.04 2.03 2.21 1p1dA9 PRO 54 HD2 0.10 -0.09 0.24 -0.04 3.68 3.90 1p1dA9 PRO 54 HD3 0.07 0.44 0.40 -0.04 3.65 4.52 1p1dA9 PRO 55 HA 0.06 0.05 0.29 -0.51 4.44 4.34 1p1dA9 PRO 55 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 1p1dA9 PRO 55 HB3 0.03 0.02 0.00 -0.04 2.02 2.03 1p1dA9 PRO 55 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1p1dA9 PRO 55 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1p1dA9 PRO 55 HD2 0.03 0.09 0.09 -0.04 3.68 3.85 1p1dA9 PRO 55 HD3 0.05 0.12 0.15 -0.04 3.65 3.92 1p1dA9 LEU 56 H 0.04 0.44 0.28 -0.55 8.37 8.58 1p1dA9 LEU 56 HA 0.03 0.22 0.78 -0.75 4.35 4.63 1p1dA9 LEU 56 HB2 0.02 0.02 -0.05 -0.04 1.64 1.59 1p1dA9 LEU 56 HB3 0.03 0.07 -0.11 -0.04 1.64 1.59 1p1dA9 LEU 56 HG 0.01 -0.10 0.12 -0.04 1.64 1.63 1p1dA9 LEU 56 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1p1dA9 LEU 56 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 1p1dA9 ILE 57 H 0.03 0.20 0.07 -0.55 8.25 8.00 1p1dA9 ILE 57 HA 0.03 0.06 0.33 -0.75 4.18 3.84 1p1dA9 ILE 57 HB 0.03 -0.11 0.13 -0.04 1.89 1.90 1p1dA9 ILE 57 HG12 0.03 0.01 -0.13 -0.04 1.49 1.35 1p1dA9 ILE 57 HG13 0.03 0.13 0.05 -0.04 1.21 1.38 1p1dA9 ILE 57 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 1p1dA9 ILE 57 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 1p1dA9 SER 58 H 0.05 0.40 0.35 -0.55 8.46 8.72 1p1dA9 SER 58 HA 0.05 0.17 0.93 -0.75 4.49 4.89 1p1dA9 SER 58 HB2 0.03 0.00 -0.09 -0.04 3.95 3.86 1p1dA9 SER 58 HB3 0.07 0.08 0.07 -0.04 3.93 4.11 1p1dA9 TYR 59 H 0.10 0.15 0.29 -0.55 8.29 8.28 1p1dA9 TYR 59 HA 0.01 0.05 0.59 -0.75 4.56 4.46 1p1dA9 TYR 59 HB2 0.01 0.16 0.00 -0.04 3.06 3.19 1p1dA9 TYR 59 HB3 0.01 -0.05 0.01 -0.04 2.98 2.91 1p1dA9 TYR 59 HD2 0.01 -0.06 -0.01 -0.04 7.15 7.05 1p1dA9 TYR 59 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.71 1p1dA9 ILE 60 H -0.36 0.14 0.12 -0.55 8.25 7.61 1p1dA9 ILE 60 HA -0.24 0.33 0.96 -0.75 4.18 4.48 1p1dA9 ILE 60 HB -0.19 0.05 -0.05 -0.04 1.89 1.66 1p1dA9 ILE 60 HG12 -0.06 -0.05 -0.21 -0.04 1.49 1.12 1p1dA9 ILE 60 HG13 -0.08 0.01 -0.14 -0.04 1.21 0.95 1p1dA9 ILE 60 HG23 -0.09 0.02 -0.04 -0.04 0.93 0.79 1p1dA9 ILE 60 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 1p1dA9 GLU 61 H -0.19 0.07 0.22 -0.55 8.60 8.16 1p1dA9 GLU 61 HA -0.26 0.24 0.98 -0.75 4.29 4.50 1p1dA9 GLU 61 HB2 -0.07 0.14 0.07 -0.04 2.09 2.18 1p1dA9 GLU 61 HB3 -0.04 -0.08 -0.09 -0.04 1.99 1.73 1p1dA9 GLU 61 HG2 0.11 0.07 -0.02 -0.04 2.34 2.45 1p1dA9 GLU 61 HG3 0.04 0.04 -0.07 -0.04 2.34 2.32 1p1dA9 ALA 62 H -0.01 0.24 0.07 -0.55 8.40 8.16 1p1dA9 ALA 62 HA -0.03 0.05 0.41 -0.75 4.34 4.01 1p1dA9 ALA 62 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 1p1dA9 ASP 63 H -0.04 0.60 0.26 -0.55 8.40 8.67 1p1dA9 ASP 63 HA -0.02 0.05 0.24 -0.75 4.63 4.15 1p1dA9 ASP 63 HB2 -0.01 -0.06 0.16 -0.04 2.71 2.76 1p1dA9 ASP 63 HB3 -0.01 0.22 0.38 -0.04 2.70 3.25 1p1dA9 SER 64 H -0.04 0.18 0.26 -0.55 8.46 8.32 1p1dA9 SER 64 HA -0.07 0.29 0.88 -0.75 4.49 4.84 1p1dA9 SER 64 HB2 -0.04 0.18 0.04 -0.04 3.95 4.10 1p1dA9 SER 64 HB3 -0.05 0.12 0.22 -0.04 3.93 4.17 1p1dA9 PRO 65 HA -0.06 0.13 0.37 -0.51 4.44 4.36 1p1dA9 PRO 65 HB2 -0.13 -0.00 0.07 -0.04 2.28 2.17 1p1dA9 PRO 65 HB3 -0.11 0.06 0.08 -0.04 2.02 2.00 1p1dA9 PRO 65 HG2 -0.37 0.30 0.24 -0.04 2.03 2.16 1p1dA9 PRO 65 HG3 -0.28 -0.05 0.01 -0.04 2.03 1.68 1p1dA9 PRO 65 HD2 -0.17 0.05 0.18 -0.04 3.68 3.70 1p1dA9 PRO 65 HD3 -0.13 0.11 0.15 -0.04 3.65 3.74 1p1dA9 ALA 66 H -0.06 -0.02 -0.46 -0.55 8.40 7.31 1p1dA9 ALA 66 HA 0.01 0.23 0.60 -0.75 4.34 4.43 1p1dA9 ALA 66 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1p1dA9 GLU 67 H -0.03 0.07 0.01 -0.55 8.60 8.10 1p1dA9 GLU 67 HA -0.01 0.11 0.47 -0.75 4.29 4.11 1p1dA9 GLU 67 HB2 -0.05 -0.00 0.01 -0.04 2.09 2.00 1p1dA9 GLU 67 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.99 1p1dA9 GLU 67 HG2 -0.05 -0.00 -0.14 -0.04 2.34 2.11 1p1dA9 GLU 67 HG3 -0.02 0.06 -0.40 -0.04 2.34 1.94 1p1dA9 ARG 68 H -0.02 0.28 -0.19 -0.55 8.46 7.98 1p1dA9 ARG 68 HA -0.00 0.11 0.46 -0.75 4.34 4.16 1p1dA9 ARG 68 HB2 -0.03 0.11 0.06 -0.04 1.90 2.00 1p1dA9 ARG 68 HB3 -0.02 0.06 -0.08 -0.04 1.80 1.73 1p1dA9 ARG 68 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 1p1dA9 ARG 68 HG3 0.00 0.03 -0.00 -0.04 1.67 1.65 1p1dA9 ARG 68 HD2 -0.03 0.12 0.00 -0.04 3.22 3.27 1p1dA9 ARG 68 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.08 1p1dA9 CYS 69 H -0.01 0.09 -0.59 -0.55 8.50 7.43 1p1dA9 CYS 69 HA -0.00 0.01 0.41 -0.75 4.58 4.25 1p1dA9 CYS 69 HB2 0.00 0.25 0.39 -0.04 2.97 3.57 1p1dA9 CYS 69 HB3 0.01 -0.08 0.20 -0.04 2.97 3.06 1p1dA9 GLY 70 H 0.01 0.08 -0.21 -0.55 8.43 7.77 1p1dA9 GLY 70 HA2 0.02 -0.01 0.32 -0.51 4.01 3.84 1p1dA9 GLY 70 HA3 0.02 0.07 1.05 -0.51 4.01 4.64 1p1dA9 VAL 71 H 0.03 -0.01 0.09 -0.55 8.24 7.79 1p1dA9 VAL 71 HA 0.05 0.19 0.49 -0.75 4.13 4.11 1p1dA9 VAL 71 HB 0.08 0.04 0.24 -0.04 2.12 2.44 1p1dA9 VAL 71 HG13 0.06 0.03 -0.36 -0.04 0.97 0.66 1p1dA9 VAL 71 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.86 1p1dA9 LEU 72 H 0.03 0.13 0.14 -0.55 8.37 8.13 1p1dA9 LEU 72 HA 0.04 0.22 0.95 -0.75 4.35 4.80 1p1dA9 LEU 72 HB2 0.02 0.09 0.07 -0.04 1.64 1.77 1p1dA9 LEU 72 HB3 0.01 -0.08 -0.19 -0.04 1.64 1.34 1p1dA9 LEU 72 HG 0.03 -0.14 -0.17 -0.04 1.64 1.32 1p1dA9 LEU 72 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 1p1dA9 LEU 72 HD23 0.04 0.05 -0.21 -0.04 0.89 0.72 1p1dA9 GLN 73 H 0.04 0.24 0.10 -0.55 8.47 8.30 1p1dA9 GLN 73 HA 0.02 0.14 0.66 -0.75 4.36 4.42 1p1dA9 GLN 73 HB2 0.05 0.01 -0.18 -0.04 2.15 1.99 1p1dA9 GLN 73 HB3 0.04 0.10 -0.06 -0.04 2.02 2.06 1p1dA9 GLN 73 HG2 0.03 0.21 -0.21 -0.04 2.40 2.40 1p1dA9 GLN 73 HG3 0.04 0.02 -0.18 -0.04 2.39 2.23 1p1dA9 GLN 73 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 1p1dA9 GLN 73 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1p1dA9 ILE 74 H 0.03 0.17 0.04 -0.55 8.25 7.94 1p1dA9 ILE 74 HA 0.03 -0.11 0.22 -0.75 4.18 3.57 1p1dA9 ILE 74 HB 0.04 0.04 0.07 -0.04 1.89 1.99 1p1dA9 ILE 74 HG12 0.04 -0.05 0.06 -0.04 1.49 1.50 1p1dA9 ILE 74 HG13 0.07 0.08 0.03 -0.04 1.21 1.34 1p1dA9 ILE 74 HG23 0.05 0.04 -0.14 -0.04 0.93 0.83 1p1dA9 ILE 74 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.73 1p1dA9 GLY 75 H 0.03 -0.02 -0.13 -0.55 8.43 7.76 1p1dA9 GLY 75 HA2 0.03 0.12 0.27 -0.51 4.01 3.92 1p1dA9 GLY 75 HA3 0.03 0.07 0.43 -0.51 4.01 4.03 1p1dA9 ASP 76 H 0.03 -0.04 0.01 -0.55 8.40 7.86 1p1dA9 ASP 76 HA 0.04 0.10 0.50 -0.75 4.63 4.51 1p1dA9 ASP 76 HB2 0.03 -0.08 0.17 -0.04 2.71 2.79 1p1dA9 ASP 76 HB3 0.02 0.09 0.05 -0.04 2.70 2.82 1p1dA9 ARG 77 H 0.02 0.19 0.22 -0.55 8.46 8.35 1p1dA9 ARG 77 HA 0.02 0.07 0.29 -0.75 4.34 3.95 1p1dA9 ARG 77 HB2 0.02 0.06 0.18 -0.04 1.90 2.13 1p1dA9 ARG 77 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.74 1p1dA9 ARG 77 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 1p1dA9 ARG 77 HG3 0.01 -0.02 0.12 -0.04 1.67 1.73 1p1dA9 ARG 77 HD2 0.03 -0.00 0.05 -0.04 3.22 3.26 1p1dA9 ARG 77 HD3 0.03 0.02 0.01 -0.04 3.22 3.23 1p1dA9 VAL 78 H 0.01 0.20 0.17 -0.55 8.24 8.06 1p1dA9 VAL 78 HA -0.02 0.19 0.70 -0.75 4.13 4.25 1p1dA9 VAL 78 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 1p1dA9 VAL 78 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 1p1dA9 VAL 78 HG23 0.00 0.07 -0.27 -0.04 0.95 0.71 1p1dA9 MET 79 H -0.02 0.27 0.29 -0.55 8.47 8.46 1p1dA9 MET 79 HA -0.01 0.15 0.97 -0.75 4.52 4.89 1p1dA9 MET 79 HB2 -0.02 0.02 -0.07 -0.04 2.15 2.05 1p1dA9 MET 79 HB3 -0.02 0.04 0.11 -0.04 2.03 2.12 1p1dA9 MET 79 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.55 1p1dA9 MET 79 HG3 -0.01 -0.03 -0.18 -0.04 2.56 2.30 1p1dA9 MET 79 HE3 -0.01 -0.07 0.12 -0.04 2.10 2.10 1p1dA9 ALA 80 H -0.02 0.10 0.29 -0.55 8.40 8.23 1p1dA9 ALA 80 HA -0.01 0.34 0.64 -0.75 4.34 4.56 1p1dA9 ALA 80 HB3 -0.01 -0.01 -0.15 -0.04 1.41 1.20 1p1dA9 ILE 81 H -0.01 0.81 0.17 -0.55 8.25 8.68 1p1dA9 ILE 81 HA -0.01 0.32 1.24 -0.75 4.18 4.98 1p1dA9 ILE 81 HB -0.02 0.04 0.19 -0.04 1.89 2.06 1p1dA9 ILE 81 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.36 1p1dA9 ILE 81 HG13 -0.01 -0.17 -0.43 -0.04 1.21 0.56 1p1dA9 ILE 81 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.85 1p1dA9 ILE 81 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1p1dA9 ASN 82 H -0.00 0.54 0.26 -0.55 8.53 8.78 1p1dA9 ASN 82 HA -0.00 0.01 0.39 -0.75 4.76 4.41 1p1dA9 ASN 82 HB2 -0.01 0.13 -0.29 -0.04 2.88 2.67 1p1dA9 ASN 82 HB3 -0.01 0.02 0.31 -0.04 2.79 3.07 1p1dA9 ASN 82 HD21 -0.01 0.05 0.07 -0.04 7.03 7.10 1p1dA9 ASN 82 HD22 0.01 0.18 0.25 -0.04 7.74 8.14 1p1dA9 GLY 83 H -0.01 0.01 -0.65 -0.55 8.43 7.24 1p1dA9 GLY 83 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.68 1p1dA9 GLY 83 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 1p1dA9 ILE 84 H -0.01 0.48 -0.38 -0.55 8.25 7.79 1p1dA9 ILE 84 HA -0.01 0.09 0.54 -0.75 4.18 4.04 1p1dA9 ILE 84 HB -0.02 0.03 0.23 -0.04 1.89 2.09 1p1dA9 ILE 84 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.40 1p1dA9 ILE 84 HG13 -0.01 0.06 0.01 -0.04 1.21 1.22 1p1dA9 ILE 84 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.84 1p1dA9 ILE 84 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 1p1dA9 PRO 85 HA -0.01 0.12 0.40 -0.51 4.44 4.44 1p1dA9 PRO 85 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1p1dA9 PRO 85 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.12 1p1dA9 PRO 85 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1p1dA9 PRO 85 HG3 -0.01 0.08 0.13 -0.04 2.03 2.19 1p1dA9 PRO 85 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1p1dA9 PRO 85 HD3 -0.01 0.34 0.38 -0.04 3.65 4.32 1p1dA9 THR 86 H -0.00 -0.06 0.18 -0.55 8.28 7.85 1p1dA9 THR 86 HA 0.00 0.08 0.34 -0.75 4.39 4.06 1p1dA9 THR 86 HB 0.02 0.02 -0.15 -0.04 4.32 4.17 1p1dA9 THR 86 HG23 0.01 0.04 0.05 -0.04 1.22 1.27 1p1dA9 GLU 87 H -0.00 0.19 0.22 -0.55 8.60 8.47 1p1dA9 GLU 87 HA 0.00 0.24 0.49 -0.75 4.29 4.27 1p1dA9 GLU 87 HB2 -0.00 0.03 0.23 -0.04 2.09 2.31 1p1dA9 GLU 87 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1p1dA9 GLU 87 HG2 -0.01 -0.02 0.17 -0.04 2.34 2.43 1p1dA9 GLU 87 HG3 0.00 0.11 0.17 -0.04 2.34 2.58 1p1dA9 ASP 88 H -0.01 -0.09 -0.51 -0.55 8.40 7.24 1p1dA9 ASP 88 HA -0.02 0.24 0.90 -0.75 4.63 4.99 1p1dA9 ASP 88 HB2 -0.01 0.02 0.18 -0.04 2.71 2.86 1p1dA9 ASP 88 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 1p1dA9 SER 89 H -0.01 0.42 -0.25 -0.55 8.46 8.07 1p1dA9 SER 89 HA -0.02 0.04 0.37 -0.75 4.49 4.12 1p1dA9 SER 89 HB2 -0.01 -0.05 -0.39 -0.04 3.95 3.46 1p1dA9 SER 89 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.88 1p1dA9 THR 90 H -0.03 0.12 0.14 -0.55 8.28 7.96 1p1dA9 THR 90 HA 0.04 0.04 0.59 -0.75 4.39 4.31 1p1dA9 THR 90 HB -0.04 0.09 0.14 -0.04 4.32 4.46 1p1dA9 THR 90 HG23 -0.15 -0.01 -0.01 -0.04 1.22 1.01 1p1dA9 PHE 91 H 0.23 0.14 0.23 -0.55 8.34 8.38 1p1dA9 PHE 91 HA 0.03 0.37 0.53 -0.75 4.62 4.79 1p1dA9 PHE 91 HB2 0.05 0.01 0.09 -0.04 3.15 3.27 1p1dA9 PHE 91 HB3 0.10 -0.02 0.20 -0.04 3.06 3.30 1p1dA9 PHE 91 HD2 0.06 -0.07 -0.05 -0.04 7.28 7.18 1p1dA9 PHE 91 HE2 0.04 0.01 -0.00 -0.04 7.38 7.39 1p1dA9 PHE 91 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 1p1dA9 GLU 92 H -0.94 0.07 -0.07 -0.55 8.60 7.12 1p1dA9 GLU 92 HA -0.43 0.11 0.34 -0.75 4.29 3.55 1p1dA9 GLU 92 HB2 -0.50 -0.05 0.08 -0.04 2.09 1.58 1p1dA9 GLU 92 HB3 -0.25 0.07 -0.09 -0.04 1.99 1.68 1p1dA9 GLU 92 HG2 -0.51 0.01 0.04 -0.04 2.34 1.83 1p1dA9 GLU 92 HG3 -0.44 0.03 0.03 -0.04 2.34 1.92 1p1dA9 GLU 93 H -0.15 0.16 -0.58 -0.55 8.60 7.48 1p1dA9 GLU 93 HA -0.07 0.08 0.41 -0.75 4.29 3.96 1p1dA9 GLU 93 HB2 -0.04 0.05 0.00 -0.04 2.09 2.06 1p1dA9 GLU 93 HB3 -0.06 -0.08 0.03 -0.04 1.99 1.84 1p1dA9 GLU 93 HG2 -0.03 -0.07 -0.04 -0.04 2.34 2.16 1p1dA9 GLU 93 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.25 1p1dA9 ALA 94 H -0.01 0.30 -0.23 -0.55 8.40 7.92 1p1dA9 ALA 94 HA -0.01 0.11 0.47 -0.75 4.34 4.16 1p1dA9 ALA 94 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 1p1dA9 ASN 95 H 0.00 0.32 -0.34 -0.55 8.53 7.96 1p1dA9 ASN 95 HA 0.02 0.06 0.45 -0.75 4.76 4.54 1p1dA9 ASN 95 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 1p1dA9 ASN 95 HB3 0.03 0.01 -0.08 -0.04 2.79 2.71 1p1dA9 ASN 95 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.97 1p1dA9 ASN 95 HD22 0.09 0.06 -0.33 -0.04 7.74 7.52 1p1dA9 GLN 96 H -0.04 0.50 -0.13 -0.55 8.47 8.25 1p1dA9 GLN 96 HA -0.03 0.07 0.46 -0.75 4.36 4.11 1p1dA9 GLN 96 HB2 -0.04 -0.02 0.03 -0.04 2.15 2.09 1p1dA9 GLN 96 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 1p1dA9 GLN 96 HG2 -0.06 -0.10 0.05 -0.04 2.40 2.26 1p1dA9 GLN 96 HG3 -0.04 0.15 0.11 -0.04 2.39 2.57 1p1dA9 GLN 96 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.85 1p1dA9 GLN 96 HE22 -0.04 -0.06 -0.02 -0.04 7.69 7.53 1p1dA9 LEU 97 H -0.04 0.42 -0.25 -0.55 8.37 7.95 1p1dA9 LEU 97 HA -0.05 0.10 0.36 -0.75 4.35 4.01 1p1dA9 LEU 97 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 1p1dA9 LEU 97 HB3 -0.04 0.12 0.12 -0.04 1.64 1.81 1p1dA9 LEU 97 HG -0.04 0.06 0.12 -0.04 1.64 1.75 1p1dA9 LEU 97 HD13 -0.06 -0.03 -0.25 -0.04 0.93 0.55 1p1dA9 LEU 97 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1p1dA9 LEU 98 H -0.06 0.38 -0.30 -0.55 8.37 7.85 1p1dA9 LEU 98 HA -0.18 0.04 0.36 -0.75 4.35 3.82 1p1dA9 LEU 98 HB2 -0.05 0.20 0.20 -0.04 1.64 1.94 1p1dA9 LEU 98 HB3 -0.09 -0.02 -0.05 -0.04 1.64 1.43 1p1dA9 LEU 98 HG -0.05 0.03 0.00 -0.04 1.64 1.58 1p1dA9 LEU 98 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1p1dA9 LEU 98 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 1p1dA9 ARG 99 H -0.06 0.51 -0.10 -0.55 8.46 8.25 1p1dA9 ARG 99 HA -0.07 0.01 0.35 -0.75 4.34 3.87 1p1dA9 ARG 99 HB2 -0.02 -0.05 0.08 -0.04 1.90 1.87 1p1dA9 ARG 99 HB3 -0.02 0.01 0.15 -0.04 1.80 1.90 1p1dA9 ARG 99 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 1p1dA9 ARG 99 HG3 -0.04 -0.00 0.08 -0.04 1.67 1.67 1p1dA9 ARG 99 HD2 -0.03 0.10 -0.06 -0.04 3.22 3.20 1p1dA9 ARG 99 HD3 -0.02 -0.03 -0.40 -0.04 3.22 2.73 1p1dA9 ASP 100 H -0.08 0.19 -1.08 -0.55 8.40 6.88 1p1dA9 ASP 100 HA -0.05 0.09 0.86 -0.75 4.63 4.77 1p1dA9 ASP 100 HB2 -0.04 0.13 0.07 -0.04 2.71 2.83 1p1dA9 ASP 100 HB3 -0.04 -0.03 0.20 -0.04 2.70 2.79 1p1dA9 SER 101 H -0.23 0.67 -0.31 -0.55 8.46 8.05 1p1dA9 SER 101 HA -0.10 0.11 0.86 -0.75 4.49 4.61 1p1dA9 SER 101 HB2 -0.18 -0.12 0.12 -0.04 3.95 3.73 1p1dA9 SER 101 HB3 -0.19 0.14 0.06 -0.04 3.93 3.90 1p1dA9 SER 102 H -0.08 0.21 -0.36 -0.55 8.46 7.68 1p1dA9 SER 102 HA 0.30 0.13 0.71 -0.75 4.49 4.88 1p1dA9 SER 102 HB2 0.34 -0.02 0.11 -0.04 3.95 4.33 1p1dA9 SER 102 HB3 0.24 0.04 -0.04 -0.04 3.93 4.13 1p1dA9 ILE 103 H 0.01 0.20 -0.33 -0.55 8.25 7.57 1p1dA9 ILE 103 HA 0.03 0.13 0.46 -0.75 4.18 4.05 1p1dA9 ILE 103 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 1p1dA9 ILE 103 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.48 1p1dA9 ILE 103 HG13 0.00 -0.14 -0.02 -0.04 1.21 1.01 1p1dA9 ILE 103 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 1p1dA9 ILE 103 HD13 -0.02 0.01 0.15 -0.04 0.88 0.97 1p1dA9 THR 104 H 0.04 0.14 -0.08 -0.55 8.28 7.83 1p1dA9 THR 104 HA 0.03 0.18 0.61 -0.75 4.39 4.45 1p1dA9 THR 104 HB 0.02 0.00 0.14 -0.04 4.32 4.44 1p1dA9 THR 104 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 1p1dA9 SER 105 H 0.09 0.09 -0.91 -0.55 8.46 7.19 1p1dA9 SER 105 HA 0.13 0.01 0.30 -0.75 4.49 4.18 1p1dA9 SER 105 HB2 0.02 0.01 0.23 -0.04 3.95 4.17 1p1dA9 SER 105 HB3 0.04 0.06 -0.15 -0.04 3.93 3.83 1p1dA9 LYS 106 H 0.14 0.10 -0.46 -0.55 8.42 7.64 1p1dA9 LYS 106 HA 0.15 0.18 0.64 -0.75 4.32 4.53 1p1dA9 LYS 106 HB2 0.04 0.11 0.09 -0.04 1.87 2.07 1p1dA9 LYS 106 HB3 0.05 0.09 -0.22 -0.04 1.79 1.67 1p1dA9 LYS 106 HG2 0.04 -0.04 -0.18 -0.04 1.46 1.23 1p1dA9 LYS 106 HG3 0.06 -0.02 -0.18 -0.04 1.46 1.27 1p1dA9 LYS 106 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 1p1dA9 LYS 106 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.54 1p1dA9 LYS 106 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1p1dA9 LYS 106 HE3 0.02 0.03 -0.06 -0.04 2.99 2.95 1p1dA9 VAL 107 H 0.13 0.52 0.29 -0.55 8.24 8.62 1p1dA9 VAL 107 HA 0.03 0.09 0.82 -0.75 4.13 4.32 1p1dA9 VAL 107 HB 0.04 -0.10 0.00 -0.04 2.12 2.02 1p1dA9 VAL 107 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 1p1dA9 VAL 107 HG23 -0.01 0.06 -0.21 -0.04 0.95 0.76 1p1dA9 THR 108 H 0.02 0.14 0.22 -0.55 8.28 8.11 1p1dA9 THR 108 HA 0.02 0.45 1.13 -0.75 4.39 5.24 1p1dA9 THR 108 HB 0.01 -0.05 0.04 -0.04 4.32 4.27 1p1dA9 THR 108 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1p1dA9 LEU 109 H 0.01 0.45 0.39 -0.55 8.37 8.67 1p1dA9 LEU 109 HA -0.01 0.31 1.13 -0.75 4.35 5.03 1p1dA9 LEU 109 HB2 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1p1dA9 LEU 109 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 1p1dA9 LEU 109 HG 0.01 0.03 -0.77 -0.04 1.64 0.87 1p1dA9 LEU 109 HD13 0.03 0.02 -0.20 -0.04 0.93 0.74 1p1dA9 LEU 109 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1p1dA9 GLU 110 H -0.02 0.46 0.36 -0.55 8.60 8.86 1p1dA9 GLU 110 HA -0.05 0.28 1.09 -0.75 4.29 4.86 1p1dA9 GLU 110 HB2 -0.02 -0.11 0.27 -0.04 2.09 2.18 1p1dA9 GLU 110 HB3 -0.04 0.06 0.05 -0.04 1.99 2.02 1p1dA9 GLU 110 HG2 -0.02 -0.06 -0.11 -0.04 2.34 2.11 1p1dA9 GLU 110 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.24 1p1dA9 ILE 111 H -0.12 0.46 0.22 -0.55 8.25 8.26 1p1dA9 ILE 111 HA -0.09 0.14 0.85 -0.75 4.18 4.32 1p1dA9 ILE 111 HB -0.13 0.04 -0.02 -0.04 1.89 1.74 1p1dA9 ILE 111 HG12 -0.13 0.06 -0.18 -0.04 1.49 1.20 1p1dA9 ILE 111 HG13 -0.31 -0.10 -0.12 -0.04 1.21 0.63 1p1dA9 ILE 111 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1p1dA9 ILE 111 HD13 -0.62 -0.01 -0.32 -0.04 0.88 -0.11 1p1dA9 GLU 112 H -0.13 0.24 0.07 -0.55 8.60 8.23 1p1dA9 GLU 112 HA -0.30 0.16 1.09 -0.75 4.29 4.49 1p1dA9 GLU 112 HB2 -0.07 -0.04 -0.16 -0.04 2.09 1.78 1p1dA9 GLU 112 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.94 1p1dA9 GLU 112 HG2 -0.00 0.31 -0.01 -0.04 2.34 2.60 1p1dA9 GLU 112 HG3 -0.01 -0.06 -0.13 -0.04 2.34 2.10 1p1dA9 PHE 113 H -0.01 0.61 0.33 -0.55 8.34 8.72 1p1dA9 PHE 113 HA 0.01 0.18 0.76 -0.75 4.62 4.81 1p1dA9 PHE 113 HB2 0.00 0.02 -0.03 -0.04 3.15 3.11 1p1dA9 PHE 113 HB3 0.01 0.06 -0.13 -0.04 3.06 2.96 1p1dA9 PHE 113 HD2 0.00 0.04 -0.15 -0.04 7.28 7.13 1p1dA9 PHE 113 HE2 0.01 0.03 -0.23 -0.04 7.38 7.15 1p1dA9 PHE 113 HZ 0.02 -0.12 -0.16 -0.04 7.32 7.02 1p1dA9 ASP 114 H 0.14 0.18 0.07 -0.55 8.40 8.24 1p1dA9 ASP 114 HA 0.06 0.01 0.77 -0.75 4.63 4.73 1p1dA9 ASP 114 HB2 0.04 -0.07 0.08 -0.04 2.71 2.72 1p1dA9 ASP 114 HB3 -0.00 0.07 0.12 -0.04 2.70 2.85 1p1dA9 VAL 115 H -0.01 0.09 0.06 -0.55 8.24 7.83 1p1dA9 VAL 115 HA -0.28 -0.09 0.27 -0.75 4.13 3.27 1p1dA9 VAL 115 HB -0.08 -0.08 0.01 -0.04 2.12 1.93 1p1dA9 VAL 115 HG13 -0.18 0.04 -0.08 -0.04 0.97 0.71 1p1dA9 VAL 115 HG23 -0.21 -0.06 0.03 -0.04 0.95 0.67 1p1dA9 ALA 116 H -0.19 -0.01 -0.12 -0.55 8.40 7.54 1p1dA9 ALA 116 HA -0.09 -0.05 0.31 -0.75 4.34 3.76 1p1dA9 ALA 116 HB3 -0.07 0.00 -0.05 -0.04 1.41 1.25 1p1dA9 GLU 117 H -0.05 0.07 0.12 -0.55 8.60 8.19 1p1dA9 GLU 117 HA -0.03 0.15 0.44 -0.75 4.29 4.10 1p1dA9 GLU 117 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.19 1p1dA9 GLU 117 HB3 -0.06 0.19 -0.10 -0.04 1.99 1.98 1p1dA9 GLU 117 HG2 -0.06 -0.07 -0.17 -0.04 2.34 2.00 1p1dA9 GLU 117 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.21 1p1dA9 SER 118 H -0.00 0.11 0.04 -0.55 8.46 8.06 1p1dA9 SER 118 HA 0.02 0.04 0.41 -0.75 4.49 4.20 1p1dA9 SER 118 HB2 0.01 0.40 0.23 -0.04 3.95 4.55 1p1dA9 SER 118 HB3 0.01 -0.14 -0.11 -0.04 3.93 3.66 1p1dA9 VAL 119 H 0.03 0.24 0.10 -0.55 8.24 8.06 1p1dA9 VAL 119 HA 0.24 0.18 0.88 -0.75 4.13 4.68 1p1dA9 VAL 119 HB 0.04 -0.04 0.17 -0.04 2.12 2.25 1p1dA9 VAL 119 HG13 0.19 -0.00 0.05 -0.04 0.97 1.17 1p1dA9 VAL 119 HG23 0.09 -0.07 -0.15 -0.04 0.95 0.78 1p1dA9 ILE 120 H 0.03 0.46 0.12 -0.55 8.25 8.31 1p1dA9 ILE 120 HA -0.15 0.17 0.73 -0.75 4.18 4.18 1p1dA9 ILE 120 HB -0.05 0.10 -0.11 -0.04 1.89 1.78 1p1dA9 ILE 120 HG12 -0.16 0.11 0.04 -0.04 1.49 1.44 1p1dA9 ILE 120 HG13 -0.12 -0.02 0.03 -0.04 1.21 1.06 1p1dA9 ILE 120 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 1p1dA9 ILE 120 HD13 -0.38 -0.02 0.02 -0.04 0.88 0.46 1p1dA9 PRO 121 HA -0.21 0.14 0.92 -0.51 4.44 4.78 1p1dA9 PRO 121 HB2 -0.41 -0.22 0.17 -0.04 2.28 1.77 1p1dA9 PRO 121 HB3 -1.98 -0.00 0.14 -0.04 2.02 0.14 1p1dA9 PRO 121 HG2 -0.33 0.04 -0.02 -0.04 2.03 1.67 1p1dA9 PRO 121 HG3 -0.87 0.08 0.05 -0.04 2.03 1.25 1p1dA9 PRO 121 HD2 -0.26 0.15 0.11 -0.04 3.68 3.64 1p1dA9 PRO 121 HD3 -0.42 0.12 -0.05 -0.04 3.65 3.26 1p1dA9 SER 122 H -0.09 -0.07 0.11 -0.55 8.46 7.86 1p1dA9 SER 122 HA -0.07 0.06 0.38 -0.75 4.49 4.10 1p1dA9 SER 122 HB2 -0.01 0.01 0.22 -0.04 3.95 4.12 1p1dA9 SER 122 HB3 -0.06 0.04 0.23 -0.04 3.93 4.11 1p1dA9 SER 123 H -0.04 -0.01 0.12 -0.55 8.46 7.98 1p1dA9 SER 123 HA 0.03 -0.05 0.46 -0.75 4.49 4.17 1p1dA9 SER 123 HB2 0.01 0.12 0.19 -0.04 3.95 4.23 1p1dA9 SER 123 HB3 0.01 -0.02 0.07 -0.04 3.93 3.96 1p1dA9 GLY 124 H 0.05 0.12 0.20 -0.55 8.43 8.26 1p1dA9 GLY 124 HA2 0.04 0.05 0.32 -0.51 4.01 3.90 1p1dA9 GLY 124 HA3 0.03 0.27 0.71 -0.51 4.01 4.51 1p1dA9 THR 125 H 0.05 0.16 -0.88 -0.55 8.28 7.06 1p1dA9 THR 125 HA 0.03 0.46 0.93 -0.75 4.39 5.05 1p1dA9 THR 125 HB 0.19 -0.01 -0.02 -0.04 4.32 4.45 1p1dA9 THR 125 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.03 1p1dA9 PHE 126 H 0.15 0.78 0.09 -0.55 8.34 8.80 1p1dA9 PHE 126 HA 0.11 0.02 0.89 -0.75 4.62 4.88 1p1dA9 PHE 126 HB2 0.02 -0.09 -0.07 -0.04 3.15 2.97 1p1dA9 PHE 126 HB3 0.00 -0.05 0.05 -0.04 3.06 3.02 1p1dA9 PHE 126 HD2 0.03 0.02 -0.29 -0.04 7.28 7.00 1p1dA9 PHE 126 HE2 0.01 0.05 0.03 -0.04 7.38 7.44 1p1dA9 PHE 126 HZ 0.00 0.16 0.09 -0.04 7.32 7.53 1p1dA9 HIS 127 H 0.26 0.35 0.01 -0.55 8.41 8.49 1p1dA9 HIS 127 HA 0.11 0.21 0.77 -0.75 4.63 4.97 1p1dA9 HIS 127 HB2 0.00 0.23 0.17 -0.04 3.26 3.62 1p1dA9 HIS 127 HB3 0.03 -0.11 -0.07 -0.04 3.20 3.02 1p1dA9 HIS 127 HD2 0.01 -0.03 -0.10 -0.04 6.97 6.80 1p1dA9 HIS 127 HE1 -0.01 0.01 -0.13 -0.04 7.75 7.57 1p1dA9 VAL 128 H 0.13 0.17 0.00 -0.55 8.24 7.99 1p1dA9 VAL 128 HA 0.15 0.22 0.70 -0.75 4.13 4.45 1p1dA9 VAL 128 HB 0.04 -0.14 0.25 -0.04 2.12 2.23 1p1dA9 VAL 128 HG13 0.03 0.06 -0.07 -0.04 0.97 0.95 1p1dA9 VAL 128 HG23 0.11 0.08 -0.32 -0.04 0.95 0.78 1p1dA9 LYS 129 H 0.08 0.18 -0.09 -0.55 8.42 8.03 1p1dA9 LYS 129 HA 0.04 0.06 0.55 -0.75 4.32 4.21 1p1dA9 LYS 129 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 1p1dA9 LYS 129 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 1p1dA9 LYS 129 HG2 0.03 0.05 -0.05 -0.04 1.46 1.45 1p1dA9 LYS 129 HG3 0.06 -0.07 -0.09 -0.04 1.46 1.31 1p1dA9 LYS 129 HD2 0.10 -0.05 -0.12 -0.04 1.69 1.57 1p1dA9 LYS 129 HD3 0.05 -0.01 -0.07 -0.04 1.68 1.61 1p1dA9 LYS 129 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1p1dA9 LYS 129 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1p1dA9 LEU 130 H 0.02 0.60 0.28 -0.55 8.37 8.73 1p1dA9 LEU 130 HA 0.01 0.25 0.91 -0.75 4.35 4.76 1p1dA9 LEU 130 HB2 0.01 -0.05 0.05 -0.04 1.64 1.60 1p1dA9 LEU 130 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1p1dA9 LEU 130 HG 0.02 -0.06 -0.45 -0.04 1.64 1.11 1p1dA9 LEU 130 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 1p1dA9 LEU 130 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1p1dA9 PRO 131 HA 0.01 0.16 0.42 -0.51 4.44 4.52 1p1dA9 PRO 131 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1p1dA9 PRO 131 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1p1dA9 PRO 131 HG2 0.00 -0.05 0.09 -0.04 2.03 2.03 1p1dA9 PRO 131 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1p1dA9 PRO 131 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 1p1dA9 PRO 131 HD3 0.00 0.24 0.18 -0.04 3.65 4.03 1p1dA9 LYS 132 H 0.02 0.34 -0.35 -0.55 8.42 7.87 1p1dA9 LYS 132 HA 0.01 0.15 0.78 -0.75 4.32 4.51 1p1dA9 LYS 132 HB2 0.01 -0.18 -0.11 -0.04 1.87 1.55 1p1dA9 LYS 132 HB3 0.01 0.13 -0.01 -0.04 1.79 1.87 1p1dA9 LYS 132 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 1p1dA9 LYS 132 HG3 0.00 0.06 -0.09 -0.04 1.46 1.39 1p1dA9 LYS 132 HD2 0.00 -0.14 0.13 -0.04 1.69 1.64 1p1dA9 LYS 132 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1p1dA9 LYS 132 HE2 -0.01 0.04 0.12 -0.04 2.99 3.10 1p1dA9 LYS 132 HE3 -0.01 0.06 0.21 -0.04 2.99 3.20 1p1dA9 LYS 133 H 0.02 0.13 0.12 -0.55 8.42 8.14 1p1dA9 LYS 133 HA 0.05 0.27 0.88 -0.75 4.32 4.77 1p1dA9 LYS 133 HB2 0.03 -0.13 0.10 -0.04 1.87 1.84 1p1dA9 LYS 133 HB3 0.05 -0.08 0.17 -0.04 1.79 1.89 1p1dA9 LYS 133 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 1p1dA9 LYS 133 HG3 0.02 0.13 -0.34 -0.04 1.46 1.23 1p1dA9 LYS 133 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 1p1dA9 LYS 133 HD3 0.02 0.03 -0.07 -0.04 1.68 1.61 1p1dA9 LYS 133 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1p1dA9 LYS 133 HE3 0.02 -0.15 -0.27 -0.04 2.99 2.55 1p1dA9 HIS 134 H 0.12 0.08 0.16 -0.55 8.41 8.23 1p1dA9 HIS 134 HA 0.00 0.25 0.85 -0.75 4.63 4.98 1p1dA9 HIS 134 HB2 0.00 -0.02 0.07 -0.04 3.26 3.28 1p1dA9 HIS 134 HB3 0.00 0.02 -0.04 -0.04 3.20 3.14 1p1dA9 HIS 134 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1p1dA9 HIS 134 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1p1dA9 SER 135 H 0.07 -0.06 0.03 -0.55 8.46 7.96 1p1dA9 SER 135 HA -0.00 0.15 0.41 -0.75 4.49 4.30 1p1dA9 SER 135 HB2 0.04 -0.04 0.08 -0.04 3.95 3.98 1p1dA9 SER 135 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1p1dA9 VAL 136 H 0.02 0.09 0.02 -0.55 8.24 7.82 1p1dA9 VAL 136 HA 0.01 0.33 0.94 -0.75 4.13 4.66 1p1dA9 VAL 136 HB 0.02 -0.11 0.08 -0.04 2.12 2.07 1p1dA9 VAL 136 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1p1dA9 VAL 136 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1p1dA9 GLU 137 H 0.01 0.26 0.24 -0.55 8.60 8.56 1p1dA9 GLU 137 HA 0.00 0.00 0.54 -0.75 4.29 4.08 1p1dA9 GLU 137 HB2 0.01 -0.11 0.04 -0.04 2.09 1.98 1p1dA9 GLU 137 HB3 0.01 0.10 0.16 -0.04 1.99 2.21 1p1dA9 GLU 137 HG2 0.01 0.41 0.28 -0.04 2.34 3.00 1p1dA9 GLU 137 HG3 0.02 0.06 0.24 -0.04 2.34 2.61 1p1dA9 LEU 138 H 0.00 0.13 0.24 -0.55 8.37 8.20 1p1dA9 LEU 138 HA 0.01 0.14 0.65 -0.75 4.35 4.40 1p1dA9 LEU 138 HB2 0.00 0.04 0.22 -0.04 1.64 1.86 1p1dA9 LEU 138 HB3 0.00 -0.11 0.04 -0.04 1.64 1.53 1p1dA9 LEU 138 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 1p1dA9 LEU 138 HD13 -0.00 0.03 0.03 -0.04 0.93 0.94 1p1dA9 LEU 138 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1p1dA9 GLY 139 H 0.00 0.13 0.07 -0.55 8.43 8.08 1p1dA9 GLY 139 HA2 0.00 0.08 0.25 -0.51 4.01 3.84 1p1dA9 GLY 139 HA3 0.02 0.14 0.73 -0.51 4.01 4.39 1p1dA9 ILE 140 H -0.00 -0.01 -0.22 -0.55 8.25 7.46 1p1dA9 ILE 140 HA -0.02 0.30 0.89 -0.75 4.18 4.60 1p1dA9 ILE 140 HB -0.01 0.02 -0.07 -0.04 1.89 1.78 1p1dA9 ILE 140 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.40 1p1dA9 ILE 140 HG13 -0.01 -0.08 0.07 -0.04 1.21 1.15 1p1dA9 ILE 140 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1p1dA9 ILE 140 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.77 1p1dA9 THR 141 H -0.02 0.52 0.38 -0.55 8.28 8.61 1p1dA9 THR 141 HA -0.01 0.14 0.96 -0.75 4.39 4.72 1p1dA9 THR 141 HB -0.02 -0.16 0.16 -0.04 4.32 4.25 1p1dA9 THR 141 HG23 -0.01 0.07 -0.08 -0.04 1.22 1.16 1p1dA9 ILE 142 H -0.01 0.14 0.12 -0.55 8.25 7.95 1p1dA9 ILE 142 HA -0.02 0.16 0.67 -0.75 4.18 4.24 1p1dA9 ILE 142 HB -0.01 -0.00 -0.02 -0.04 1.89 1.81 1p1dA9 ILE 142 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 1p1dA9 ILE 142 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 1p1dA9 ILE 142 HG23 -0.01 0.02 0.03 -0.04 0.93 0.92 1p1dA9 ILE 142 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1p1dA9 SER 143 H -0.01 0.27 0.35 -0.55 8.46 8.52 1p1dA9 SER 143 HA -0.01 0.05 0.50 -0.75 4.49 4.28 1p1dA9 SER 143 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1p1dA9 SER 143 HB3 -0.01 0.10 -0.20 -0.04 3.93 3.78 1p1dA9 SER 144 H -0.01 0.21 0.08 -0.55 8.46 8.20 1p1dA9 SER 144 HA -0.01 0.31 0.98 -0.75 4.49 5.02 1p1dA9 SER 144 HB2 -0.01 -0.10 0.03 -0.04 3.95 3.84 1p1dA9 SER 144 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.95 1p1dA9 PRO 145 HA -0.01 0.08 0.34 -0.51 4.44 4.35 1p1dA9 PRO 145 HB2 -0.00 -0.05 -0.09 -0.04 2.28 2.09 1p1dA9 PRO 145 HB3 -0.01 0.07 0.00 -0.04 2.02 2.04 1p1dA9 PRO 145 HG2 -0.01 0.06 -0.03 -0.04 2.03 2.01 1p1dA9 PRO 145 HG3 -0.01 0.06 -0.04 -0.04 2.03 2.00 1p1dA9 PRO 145 HD2 -0.01 0.14 0.11 -0.04 3.68 3.89 1p1dA9 PRO 145 HD3 -0.01 0.18 -0.02 -0.04 3.65 3.76 1p1dA9 SER 146 H -0.00 0.07 -0.21 -0.55 8.46 7.77 1p1dA9 SER 146 HA -0.00 -0.08 0.38 -0.75 4.49 4.03 1p1dA9 SER 146 HB2 -0.00 0.09 -0.29 -0.04 3.95 3.71 1p1dA9 SER 146 HB3 -0.00 0.16 0.34 -0.04 3.93 4.39 1p1dA9 SER 147 H -0.00 0.07 0.08 -0.55 8.46 8.07 1p1dA9 SER 147 HA -0.00 0.28 0.70 -0.75 4.49 4.71 1p1dA9 SER 147 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 1p1dA9 SER 147 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1p1dA9 ARG 148 H -0.00 0.01 -0.36 -0.55 8.46 7.55 1p1dA9 ARG 148 HA -0.00 -0.01 0.27 -0.75 4.34 3.85 1p1dA9 ARG 148 HB2 -0.00 0.19 -0.14 -0.04 1.90 1.91 1p1dA9 ARG 148 HB3 -0.00 -0.01 0.18 -0.04 1.80 1.92 1p1dA9 ARG 148 HG2 -0.00 0.00 -0.03 -0.04 1.67 1.60 1p1dA9 ARG 148 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 1p1dA9 ARG 148 HD2 -0.00 0.01 -0.23 -0.04 3.22 2.95 1p1dA9 ARG 148 HD3 -0.00 0.03 -0.33 -0.04 3.22 2.88 1p1dA9 LYS 149 H -0.00 0.04 -0.05 -0.55 8.42 7.85 1p1dA9 LYS 149 HA -0.00 0.21 0.65 -0.75 4.32 4.42 1p1dA9 LYS 149 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.86 1p1dA9 LYS 149 HB3 -0.00 0.19 -0.20 -0.04 1.79 1.74 1p1dA9 LYS 149 HG2 -0.00 0.08 -0.15 -0.04 1.46 1.35 1p1dA9 LYS 149 HG3 -0.00 -0.24 -0.24 -0.04 1.46 0.93 1p1dA9 LYS 149 HD2 -0.00 -0.27 -0.24 -0.04 1.69 1.13 1p1dA9 LYS 149 HD3 -0.00 0.21 -0.55 -0.04 1.68 1.30 1p1dA9 LYS 149 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1p1dA9 LYS 149 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1p1dA9 PRO 150 HA -0.00 0.04 0.38 -0.51 4.44 4.35 1p1dA9 PRO 150 HB2 -0.00 0.07 0.21 -0.04 2.28 2.52 1p1dA9 PRO 150 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1p1dA9 PRO 150 HG2 -0.00 0.04 0.13 -0.04 2.03 2.16 1p1dA9 PRO 150 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 1p1dA9 PRO 150 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 1p1dA9 PRO 150 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 1p1dA9 GLY 151 H -0.00 0.29 0.29 -0.55 8.43 8.46 1p1dA9 GLY 151 HA2 -0.00 0.18 0.38 -0.51 4.01 4.06 1p1dA9 GLY 151 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 1p1dA9 ASP 152 H -0.00 0.07 0.05 -0.55 8.40 7.97 1p1dA9 ASP 152 HA -0.00 -0.12 0.43 -0.75 4.63 4.19 1p1dA9 ASP 152 HB2 -0.00 -0.09 0.01 -0.04 2.71 2.59 1p1dA9 ASP 152 HB3 -0.00 0.26 0.25 -0.04 2.70 3.17 1p1dA9 PRO 153 HA -0.01 0.17 0.28 -0.51 4.44 4.37 1p1dA9 PRO 153 HB2 -0.01 0.10 0.15 -0.04 2.28 2.49 1p1dA9 PRO 153 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 1p1dA9 PRO 153 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.96 1p1dA9 PRO 153 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1p1dA9 PRO 153 HD2 -0.00 -0.04 0.17 -0.04 3.68 3.77 1p1dA9 PRO 153 HD3 -0.00 0.09 0.08 -0.04 3.65 3.78 1p1dA9 LEU 154 H -0.01 0.23 0.13 -0.55 8.37 8.17 1p1dA9 LEU 154 HA -0.01 0.30 0.99 -0.75 4.35 4.87 1p1dA9 LEU 154 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.56 1p1dA9 LEU 154 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 1p1dA9 LEU 154 HG -0.01 -0.04 -0.03 -0.04 1.64 1.51 1p1dA9 LEU 154 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1p1dA9 LEU 154 HD23 -0.01 -0.00 -0.28 -0.04 0.89 0.55 1p1dA9 VAL 155 H -0.01 0.45 0.35 -0.55 8.24 8.48 1p1dA9 VAL 155 HA -0.02 0.01 0.70 -0.75 4.13 4.06 1p1dA9 VAL 155 HB -0.02 0.01 0.14 -0.04 2.12 2.22 1p1dA9 VAL 155 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.80 1p1dA9 VAL 155 HG23 -0.01 0.05 -0.19 -0.04 0.95 0.76 1p1dA9 ILE 156 H -0.03 0.10 0.15 -0.55 8.25 7.92 1p1dA9 ILE 156 HA -0.02 0.24 0.67 -0.75 4.18 4.32 1p1dA9 ILE 156 HB -0.03 -0.00 -0.21 -0.04 1.89 1.60 1p1dA9 ILE 156 HG12 -0.03 0.02 -0.15 -0.04 1.49 1.29 1p1dA9 ILE 156 HG13 -0.03 -0.12 -0.09 -0.04 1.21 0.93 1p1dA9 ILE 156 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1p1dA9 ILE 156 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 1p1dA9 SER 157 H -0.02 0.67 0.37 -0.55 8.46 8.93 1p1dA9 SER 157 HA -0.02 0.16 0.86 -0.75 4.49 4.73 1p1dA9 SER 157 HB2 -0.02 0.04 -0.26 -0.04 3.95 3.67 1p1dA9 SER 157 HB3 -0.02 0.00 -0.10 -0.04 3.93 3.77 1p1dA9 ASP 158 H -0.03 0.09 0.28 -0.55 8.40 8.19 1p1dA9 ASP 158 HA -0.05 0.11 0.58 -0.75 4.63 4.52 1p1dA9 ASP 158 HB2 -0.02 -0.02 -0.35 -0.04 2.71 2.28 1p1dA9 ASP 158 HB3 -0.03 -0.00 -0.10 -0.04 2.70 2.53 1p1dA9 ILE 159 H -0.08 0.24 0.20 -0.55 8.25 8.06 1p1dA9 ILE 159 HA -0.05 0.25 0.93 -0.75 4.18 4.56 1p1dA9 ILE 159 HB -0.36 0.04 -0.06 -0.04 1.89 1.47 1p1dA9 ILE 159 HG12 -0.08 -0.05 -0.47 -0.04 1.49 0.85 1p1dA9 ILE 159 HG13 -0.15 -0.05 -0.08 -0.04 1.21 0.89 1p1dA9 ILE 159 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1p1dA9 ILE 159 HD13 -0.13 -0.01 0.04 -0.04 0.88 0.74 1p1dA9 LYS 160 H -0.01 0.05 0.07 -0.55 8.42 7.97 1p1dA9 LYS 160 HA -0.01 0.21 0.95 -0.75 4.32 4.71 1p1dA9 LYS 160 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1p1dA9 LYS 160 HB3 0.02 0.02 -0.01 -0.04 1.79 1.79 1p1dA9 LYS 160 HG2 0.02 -0.08 0.20 -0.04 1.46 1.55 1p1dA9 LYS 160 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1p1dA9 LYS 160 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 1p1dA9 LYS 160 HD3 0.03 0.01 -0.06 -0.04 1.68 1.61 1p1dA9 LYS 160 HE2 0.04 -0.04 0.21 -0.04 2.99 3.16 1p1dA9 LYS 160 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1p1dA9 LYS 161 H 0.05 0.20 0.20 -0.55 8.42 8.32 1p1dA9 LYS 161 HA 0.15 0.16 1.01 -0.75 4.32 4.88 1p1dA9 LYS 161 HB2 0.08 -0.00 0.13 -0.04 1.87 2.04 1p1dA9 LYS 161 HB3 0.14 -0.00 0.03 -0.04 1.79 1.92 1p1dA9 LYS 161 HG2 0.22 0.00 0.02 -0.04 1.46 1.65 1p1dA9 LYS 161 HG3 0.18 0.02 -0.19 -0.04 1.46 1.44 1p1dA9 LYS 161 HD2 0.13 0.02 -0.03 -0.04 1.69 1.76 1p1dA9 LYS 161 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 1p1dA9 LYS 161 HE2 0.10 0.03 0.08 -0.04 2.99 3.15 1p1dA9 LYS 161 HE3 0.15 -0.03 0.06 -0.04 2.99 3.13 1p1dA9 GLY 162 H 0.19 0.18 0.12 -0.55 8.43 8.37 1p1dA9 GLY 162 HA2 0.30 0.01 0.35 -0.51 4.01 4.17 1p1dA9 GLY 162 HA3 0.13 0.27 0.92 -0.51 4.01 4.82 1p1dA9 SER 163 H 0.07 0.04 -0.21 -0.55 8.46 7.82 1p1dA9 SER 163 HA 0.03 0.27 0.93 -0.75 4.49 4.96 1p1dA9 SER 163 HB2 0.02 -0.23 0.18 -0.04 3.95 3.88 1p1dA9 SER 163 HB3 0.03 0.33 0.20 -0.04 3.93 4.45 1p1dA9 VAL 164 H -0.01 0.28 0.15 -0.55 8.24 8.10 1p1dA9 VAL 164 HA -0.10 0.04 0.32 -0.75 4.13 3.64 1p1dA9 VAL 164 HB -0.04 0.03 0.03 -0.04 2.12 2.10 1p1dA9 VAL 164 HG13 -0.04 0.03 0.01 -0.04 0.97 0.93 1p1dA9 VAL 164 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.90 1p1dA9 ALA 165 H 0.00 0.11 -0.38 -0.55 8.40 7.58 1p1dA9 ALA 165 HA 0.00 0.07 0.32 -0.75 4.34 3.97 1p1dA9 ALA 165 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1p1dA9 HIS 166 H 0.09 0.23 -0.04 -0.55 8.41 8.15 1p1dA9 HIS 166 HA -0.04 0.10 0.62 -0.75 4.63 4.56 1p1dA9 HIS 166 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 1p1dA9 HIS 166 HB3 -0.01 0.08 0.13 -0.04 3.20 3.36 1p1dA9 HIS 166 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.81 1p1dA9 HIS 166 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 1p1dA9 ARG 167 H -0.06 0.27 -0.17 -0.55 8.46 7.95 1p1dA9 ARG 167 HA -0.27 0.07 0.33 -0.75 4.34 3.72 1p1dA9 ARG 167 HB2 -0.19 0.13 0.02 -0.04 1.90 1.82 1p1dA9 ARG 167 HB3 -0.26 0.00 -0.15 -0.04 1.80 1.35 1p1dA9 ARG 167 HG2 -0.83 0.05 -0.22 -0.04 1.67 0.62 1p1dA9 ARG 167 HG3 -0.55 -0.03 -0.10 -0.04 1.67 0.95 1p1dA9 ARG 167 HD2 -0.18 -0.02 -0.13 -0.04 3.22 2.86 1p1dA9 ARG 167 HD3 -0.14 0.02 -0.09 -0.04 3.22 2.96 1p1dA9 THR 168 H -0.09 0.63 -0.29 -0.55 8.28 7.98 1p1dA9 THR 168 HA -0.07 -0.30 0.34 -0.75 4.39 3.61 1p1dA9 THR 168 HB -0.03 0.05 0.04 -0.04 4.32 4.34 1p1dA9 THR 168 HG23 -0.04 -0.09 -0.04 -0.04 1.22 1.01 1p1dA9 GLY 169 H -0.15 0.28 -0.77 -0.55 8.43 7.25 1p1dA9 GLY 169 HA2 -0.16 0.02 0.26 -0.51 4.01 3.62 1p1dA9 GLY 169 HA3 -0.09 0.12 0.46 -0.51 4.01 3.99 1p1dA9 THR 170 H -0.09 0.05 -0.03 -0.55 8.28 7.66 1p1dA9 THR 170 HA -0.35 0.06 0.35 -0.75 4.39 3.69 1p1dA9 THR 170 HB -0.37 0.23 0.12 -0.04 4.32 4.26 1p1dA9 THR 170 HG23 -0.04 0.00 -0.38 -0.04 1.22 0.76 1p1dA9 LEU 171 H -0.09 0.16 0.04 -0.55 8.37 7.93 1p1dA9 LEU 171 HA -0.10 0.08 0.44 -0.75 4.35 4.01 1p1dA9 LEU 171 HB2 -0.01 0.20 0.20 -0.04 1.64 1.98 1p1dA9 LEU 171 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.65 1p1dA9 LEU 171 HG -0.06 0.00 -0.03 -0.04 1.64 1.51 1p1dA9 LEU 171 HD13 -0.01 0.00 0.03 -0.04 0.93 0.90 1p1dA9 LEU 171 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1p1dA9 GLU 172 H -0.10 0.59 0.20 -0.55 8.60 8.75 1p1dA9 GLU 172 HA -0.01 0.13 0.70 -0.75 4.29 4.36 1p1dA9 GLU 172 HB2 -0.01 0.05 -0.04 -0.04 2.09 2.04 1p1dA9 GLU 172 HB3 -0.01 -0.02 -0.14 -0.04 1.99 1.79 1p1dA9 GLU 172 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.14 1p1dA9 GLU 172 HG3 -0.03 0.06 -0.23 -0.04 2.34 2.09 1p1dA9 LEU 173 H -0.04 0.14 0.03 -0.55 8.37 7.95 1p1dA9 LEU 173 HA -0.03 0.01 0.43 -0.75 4.35 4.00 1p1dA9 LEU 173 HB2 -0.03 0.12 -0.12 -0.04 1.64 1.57 1p1dA9 LEU 173 HB3 -0.04 -0.13 -0.33 -0.04 1.64 1.10 1p1dA9 LEU 173 HG -0.03 -0.03 0.10 -0.04 1.64 1.64 1p1dA9 LEU 173 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.84 1p1dA9 LEU 173 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1p1dA9 GLY 174 H -0.02 0.16 0.29 -0.55 8.43 8.31 1p1dA9 GLY 174 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1p1dA9 GLY 174 HA3 -0.01 0.19 0.90 -0.51 4.01 4.58 1p1dA9 ASP 175 H -0.02 -0.08 0.22 -0.55 8.40 7.97 1p1dA9 ASP 175 HA -0.01 0.27 0.92 -0.75 4.63 5.05 1p1dA9 ASP 175 HB2 -0.04 0.15 0.02 -0.04 2.71 2.79 1p1dA9 ASP 175 HB3 -0.04 -0.08 0.04 -0.04 2.70 2.58 1p1dA9 LYS 176 H -0.01 0.21 0.21 -0.55 8.42 8.28 1p1dA9 LYS 176 HA -0.01 0.28 1.06 -0.75 4.32 4.90 1p1dA9 LYS 176 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.80 1p1dA9 LYS 176 HB3 -0.00 -0.04 0.21 -0.04 1.79 1.92 1p1dA9 LYS 176 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 1p1dA9 LYS 176 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 1p1dA9 LYS 176 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1p1dA9 LYS 176 HD3 -0.01 0.13 -0.05 -0.04 1.68 1.71 1p1dA9 LYS 176 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1p1dA9 LYS 176 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 1p1dA9 LEU 177 H -0.01 0.86 0.33 -0.55 8.37 8.99 1p1dA9 LEU 177 HA -0.02 0.04 0.57 -0.75 4.35 4.19 1p1dA9 LEU 177 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.64 1p1dA9 LEU 177 HB3 -0.02 -0.02 -0.10 -0.04 1.64 1.47 1p1dA9 LEU 177 HG -0.02 -0.02 -0.14 -0.04 1.64 1.41 1p1dA9 LEU 177 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1p1dA9 LEU 177 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1p1dA9 LEU 178 H -0.03 0.33 0.30 -0.55 8.37 8.43 1p1dA9 LEU 178 HA -0.01 0.14 0.87 -0.75 4.35 4.59 1p1dA9 LEU 178 HB2 -0.01 0.08 -0.11 -0.04 1.64 1.55 1p1dA9 LEU 178 HB3 -0.03 0.13 0.12 -0.04 1.64 1.82 1p1dA9 LEU 178 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 1p1dA9 LEU 178 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1p1dA9 LEU 178 HD23 -0.02 -0.03 -0.24 -0.04 0.89 0.56 1p1dA9 ALA 179 H -0.04 0.38 0.37 -0.55 8.40 8.56 1p1dA9 ALA 179 HA -0.02 0.07 1.11 -0.75 4.34 4.76 1p1dA9 ALA 179 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 1p1dA9 ILE 180 H -0.01 0.83 0.21 -0.55 8.25 8.73 1p1dA9 ILE 180 HA -0.01 0.41 0.96 -0.75 4.18 4.79 1p1dA9 ILE 180 HB -0.01 -0.04 0.14 -0.04 1.89 1.94 1p1dA9 ILE 180 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.32 1p1dA9 ILE 180 HG13 -0.01 -0.17 -0.71 -0.04 1.21 0.28 1p1dA9 ILE 180 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.68 1p1dA9 ILE 180 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.71 1p1dA9 ASP 181 H 0.01 0.64 0.25 -0.55 8.40 8.75 1p1dA9 ASP 181 HA 0.02 0.01 0.46 -0.75 4.63 4.37 1p1dA9 ASP 181 HB2 0.01 -0.04 0.19 -0.04 2.71 2.84 1p1dA9 ASP 181 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 1p1dA9 ASN 182 H 0.01 0.31 0.55 -0.55 8.53 8.85 1p1dA9 ASN 182 HA 0.01 0.19 0.84 -0.75 4.76 5.05 1p1dA9 ASN 182 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 1p1dA9 ASN 182 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 1p1dA9 ASN 182 HD21 0.01 -0.16 -0.58 -0.04 7.03 6.26 1p1dA9 ASN 182 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.61 1p1dA9 ILE 183 H 0.00 0.36 0.30 -0.55 8.25 8.37 1p1dA9 ILE 183 HA 0.00 0.17 0.86 -0.75 4.18 4.45 1p1dA9 ILE 183 HB -0.00 0.02 0.15 -0.04 1.89 2.02 1p1dA9 ILE 183 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 1p1dA9 ILE 183 HG13 -0.00 -0.00 0.00 -0.04 1.21 1.17 1p1dA9 ILE 183 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1p1dA9 ILE 183 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1p1dA9 ARG 184 H -0.00 0.22 0.19 -0.55 8.46 8.31 1p1dA9 ARG 184 HA -0.01 0.13 1.08 -0.75 4.34 4.79 1p1dA9 ARG 184 HB2 -0.00 0.04 0.17 -0.04 1.90 2.06 1p1dA9 ARG 184 HB3 -0.00 -0.09 0.04 -0.04 1.80 1.71 1p1dA9 ARG 184 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 1p1dA9 ARG 184 HG3 -0.00 0.03 -0.21 -0.04 1.67 1.44 1p1dA9 ARG 184 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 1p1dA9 ARG 184 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1p1dA9 LEU 185 H -0.01 0.61 0.29 -0.55 8.37 8.71 1p1dA9 LEU 185 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 1p1dA9 LEU 185 HB2 -0.01 0.10 -0.07 -0.04 1.64 1.61 1p1dA9 LEU 185 HB3 -0.01 0.09 -0.07 -0.04 1.64 1.62 1p1dA9 LEU 185 HG -0.01 -0.03 -0.13 -0.04 1.64 1.43 1p1dA9 LEU 185 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 1p1dA9 LEU 185 HD23 -0.01 0.06 -0.32 -0.04 0.89 0.57 1p1dA9 ASP 186 H -0.01 0.07 -0.44 -0.55 8.40 7.48 1p1dA9 ASP 186 HA -0.00 0.06 0.30 -0.75 4.63 4.23 1p1dA9 ASP 186 HB2 -0.00 -0.06 0.05 -0.04 2.71 2.65 1p1dA9 ASP 186 HB3 -0.00 0.03 -0.10 -0.04 2.70 2.59 1p1dA9 SER 187 H -0.00 0.01 -0.53 -0.55 8.46 7.39 1p1dA9 SER 187 HA -0.00 0.24 0.91 -0.75 4.49 4.88 1p1dA9 SER 187 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 1p1dA9 SER 187 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 1p1dA9 CYS 188 H -0.00 -0.11 -0.07 -0.55 8.50 7.77 1p1dA9 CYS 188 HA -0.00 0.09 0.59 -0.75 4.58 4.51 1p1dA9 CYS 188 HB2 -0.01 0.02 0.04 -0.04 2.97 2.99 1p1dA9 CYS 188 HB3 -0.00 -0.20 0.14 -0.04 2.97 2.87 1p1dA9 SER 189 H -0.00 -0.04 0.15 -0.55 8.46 8.01 1p1dA9 SER 189 HA -0.00 0.51 0.93 -0.75 4.49 5.17 1p1dA9 SER 189 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.95 1p1dA9 SER 189 HB3 -0.01 -0.23 0.18 -0.04 3.93 3.84 1p1dA9 MET 190 H -0.01 0.22 0.16 -0.55 8.47 8.29 1p1dA9 MET 190 HA -0.01 0.16 0.43 -0.75 4.52 4.35 1p1dA9 MET 190 HB2 -0.01 0.17 0.08 -0.04 2.15 2.35 1p1dA9 MET 190 HB3 -0.01 -0.09 0.15 -0.04 2.03 2.04 1p1dA9 MET 190 HG2 -0.01 -0.07 -0.23 -0.04 2.63 2.29 1p1dA9 MET 190 HG3 -0.01 0.11 -0.21 -0.04 2.56 2.41 1p1dA9 MET 190 HE3 -0.01 0.02 -0.21 -0.04 2.10 1.86 1p1dA9 GLU 191 H -0.01 0.16 0.04 -0.55 8.60 8.25 1p1dA9 GLU 191 HA -0.01 0.11 0.35 -0.75 4.29 3.99 1p1dA9 GLU 191 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1p1dA9 GLU 191 HB3 -0.01 0.07 -0.02 -0.04 1.99 2.00 1p1dA9 GLU 191 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1p1dA9 GLU 191 HG3 -0.01 0.06 0.03 -0.04 2.34 2.39 1p1dA9 ASP 192 H -0.01 0.03 -0.45 -0.55 8.40 7.42 1p1dA9 ASP 192 HA -0.01 0.09 0.34 -0.75 4.63 4.29 1p1dA9 ASP 192 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 1p1dA9 ASP 192 HB3 -0.01 0.13 0.04 -0.04 2.70 2.82 1p1dA9 ALA 193 H -0.01 0.43 -0.33 -0.55 8.40 7.94 1p1dA9 ALA 193 HA -0.01 0.00 0.32 -0.75 4.34 3.90 1p1dA9 ALA 193 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1p1dA9 VAL 194 H -0.01 0.42 -0.27 -0.55 8.24 7.83 1p1dA9 VAL 194 HA -0.01 0.01 0.35 -0.75 4.13 3.73 1p1dA9 VAL 194 HB -0.01 0.17 0.10 -0.04 2.12 2.34 1p1dA9 VAL 194 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.89 1p1dA9 VAL 194 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.87 1p1dA9 GLN 195 H -0.01 0.41 -0.33 -0.55 8.47 8.00 1p1dA9 GLN 195 HA -0.01 0.03 0.42 -0.75 4.36 4.04 1p1dA9 GLN 195 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 1p1dA9 GLN 195 HB3 -0.01 -0.04 0.06 -0.04 2.02 2.00 1p1dA9 GLN 195 HG2 -0.01 0.14 0.15 -0.04 2.40 2.64 1p1dA9 GLN 195 HG3 -0.01 -0.06 0.00 -0.04 2.39 2.29 1p1dA9 GLN 195 HE21 -0.01 -0.10 -0.20 -0.04 6.97 6.62 1p1dA9 GLN 195 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1p1dA9 ILE 196 H -0.01 0.50 -0.06 -0.55 8.25 8.13 1p1dA9 ILE 196 HA -0.01 0.04 0.36 -0.75 4.18 3.82 1p1dA9 ILE 196 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 1p1dA9 ILE 196 HG12 -0.01 0.12 0.06 -0.04 1.49 1.62 1p1dA9 ILE 196 HG13 -0.00 -0.08 -0.04 -0.04 1.21 1.04 1p1dA9 ILE 196 HG23 -0.00 0.00 0.07 -0.04 0.93 0.96 1p1dA9 ILE 196 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.85 1p1dA9 LEU 197 H -0.01 0.37 -0.52 -0.55 8.37 7.66 1p1dA9 LEU 197 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 1p1dA9 LEU 197 HB2 -0.01 0.07 0.19 -0.04 1.64 1.84 1p1dA9 LEU 197 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 1p1dA9 LEU 197 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1p1dA9 LEU 197 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1p1dA9 LEU 197 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1p1dA9 GLN 198 H -0.01 0.38 -0.30 -0.55 8.47 7.99 1p1dA9 GLN 198 HA -0.02 0.13 0.79 -0.75 4.36 4.50 1p1dA9 GLN 198 HB2 -0.02 0.07 0.16 -0.04 2.15 2.32 1p1dA9 GLN 198 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 1p1dA9 GLN 198 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.30 1p1dA9 GLN 198 HG3 -0.02 -0.03 -0.11 -0.04 2.39 2.20 1p1dA9 GLN 198 HE21 -0.02 0.71 -0.06 -0.04 6.97 7.56 1p1dA9 GLN 198 HE22 -0.01 -0.12 -0.16 -0.04 7.69 7.35 1p1dA9 GLN 199 H -0.02 0.60 0.10 -0.55 8.47 8.61 1p1dA9 GLN 199 HA -0.02 0.11 0.62 -0.75 4.36 4.31 1p1dA9 GLN 199 HB2 -0.01 -0.05 0.21 -0.04 2.15 2.26 1p1dA9 GLN 199 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 1p1dA9 GLN 199 HG2 -0.01 -0.03 -0.15 -0.04 2.40 2.17 1p1dA9 GLN 199 HG3 -0.01 0.03 0.09 -0.04 2.39 2.46 1p1dA9 GLN 199 HE21 -0.00 -0.02 0.17 -0.04 6.97 7.07 1p1dA9 GLN 199 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 1p1dA9 CYS 200 H -0.01 0.12 -1.01 -0.55 8.50 7.06 1p1dA9 CYS 200 HA 0.00 0.02 0.35 -0.75 4.58 4.19 1p1dA9 CYS 200 HB2 -0.00 0.11 -0.09 -0.04 2.97 2.95 1p1dA9 CYS 200 HB3 0.00 -0.11 -0.29 -0.04 2.97 2.53 1p1dA9 GLU 201 H 0.00 0.53 -1.02 -0.55 8.60 7.56 1p1dA9 GLU 201 HA 0.01 -0.02 0.25 -0.75 4.29 3.78 1p1dA9 GLU 201 HB2 0.01 0.08 -0.02 -0.04 2.09 2.11 1p1dA9 GLU 201 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 1p1dA9 GLU 201 HG2 0.01 0.19 0.09 -0.04 2.34 2.59 1p1dA9 GLU 201 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 1p1dA9 ASP 202 H 0.02 0.13 -0.18 -0.55 8.40 7.81 1p1dA9 ASP 202 HA 0.02 -0.04 0.21 -0.75 4.63 4.07 1p1dA9 ASP 202 HB2 0.03 0.04 -0.32 -0.04 2.71 2.42 1p1dA9 ASP 202 HB3 0.03 -0.01 0.28 -0.04 2.70 2.96 1p1dA9 LEU 203 H 0.01 0.24 -0.70 -0.55 8.37 7.38 1p1dA9 LEU 203 HA 0.01 -0.00 0.50 -0.75 4.35 4.11 1p1dA9 LEU 203 HB2 0.01 0.22 -0.30 -0.04 1.64 1.53 1p1dA9 LEU 203 HB3 0.01 -0.11 0.05 -0.04 1.64 1.55 1p1dA9 LEU 203 HG 0.01 0.13 0.15 -0.04 1.64 1.89 1p1dA9 LEU 203 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1p1dA9 LEU 203 HD23 0.02 -0.04 -0.27 -0.04 0.89 0.56 1p1dA9 VAL 204 H 0.01 0.64 0.17 -0.55 8.24 8.52 1p1dA9 VAL 204 HA 0.01 0.13 0.92 -0.75 4.13 4.44 1p1dA9 VAL 204 HB 0.01 0.01 0.19 -0.04 2.12 2.28 1p1dA9 VAL 204 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.74 1p1dA9 VAL 204 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1p1dA9 LYS 205 H 0.02 0.18 0.12 -0.55 8.42 8.19 1p1dA9 LYS 205 HA 0.04 0.27 0.69 -0.75 4.32 4.57 1p1dA9 LYS 205 HB2 0.04 0.10 0.01 -0.04 1.87 1.98 1p1dA9 LYS 205 HB3 0.03 -0.16 0.26 -0.04 1.79 1.88 1p1dA9 LYS 205 HG2 0.06 -0.05 -0.39 -0.04 1.46 1.04 1p1dA9 LYS 205 HG3 0.10 -0.00 -0.18 -0.04 1.46 1.34 1p1dA9 LYS 205 HD2 0.07 0.08 -0.03 -0.04 1.69 1.77 1p1dA9 LYS 205 HD3 0.21 0.00 -0.12 -0.04 1.68 1.73 1p1dA9 LYS 205 HE2 0.09 -0.02 -0.07 -0.04 2.99 2.95 1p1dA9 LYS 205 HE3 0.06 0.02 -0.03 -0.04 2.99 2.99 1p1dA9 LEU 206 H 0.03 0.73 0.24 -0.55 8.37 8.83 1p1dA9 LEU 206 HA -0.01 0.15 0.78 -0.75 4.35 4.51 1p1dA9 LEU 206 HB2 0.01 0.16 0.22 -0.04 1.64 1.98 1p1dA9 LEU 206 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 1p1dA9 LEU 206 HG -0.01 0.01 -0.03 -0.04 1.64 1.56 1p1dA9 LEU 206 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 1p1dA9 LEU 206 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1p1dA9 LYS 207 H -0.04 0.62 0.29 -0.55 8.42 8.73 1p1dA9 LYS 207 HA -0.17 0.40 0.88 -0.75 4.32 4.67 1p1dA9 LYS 207 HB2 -0.12 0.02 0.09 -0.04 1.87 1.83 1p1dA9 LYS 207 HB3 -0.16 -0.07 0.13 -0.04 1.79 1.65 1p1dA9 LYS 207 HG2 -1.11 0.06 -0.22 -0.04 1.46 0.15 1p1dA9 LYS 207 HG3 -0.32 -0.01 -0.17 -0.04 1.46 0.93 1p1dA9 LYS 207 HD2 -0.20 -0.05 -0.09 -0.04 1.69 1.30 1p1dA9 LYS 207 HD3 -0.73 0.04 -0.17 -0.04 1.68 0.78 1p1dA9 LYS 207 HE2 0.15 0.03 -0.09 -0.04 2.99 3.03 1p1dA9 LYS 207 HE3 0.09 0.02 -0.11 -0.04 2.99 2.94 1p1dA9 ILE 208 H 0.03 0.83 0.23 -0.55 8.25 8.79 1p1dA9 ILE 208 HA -0.01 0.06 0.68 -0.75 4.18 4.15 1p1dA9 ILE 208 HB 0.03 -0.04 -0.05 -0.04 1.89 1.79 1p1dA9 ILE 208 HG12 -0.07 -0.02 -0.12 -0.04 1.49 1.24 1p1dA9 ILE 208 HG13 -0.03 -0.11 -0.26 -0.04 1.21 0.77 1p1dA9 ILE 208 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 1p1dA9 ILE 208 HD13 -0.06 0.06 -0.13 -0.04 0.88 0.71 1p1dA9 ARG 209 H 0.01 0.48 0.29 -0.55 8.46 8.69 1p1dA9 ARG 209 HA 0.03 0.48 1.02 -0.75 4.34 5.12 1p1dA9 ARG 209 HB2 0.01 0.08 0.26 -0.04 1.90 2.21 1p1dA9 ARG 209 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 1p1dA9 ARG 209 HG2 0.01 0.15 0.05 -0.04 1.67 1.83 1p1dA9 ARG 209 HG3 -0.00 -0.05 -0.17 -0.04 1.67 1.40 1p1dA9 ARG 209 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.08 1p1dA9 ARG 209 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1p1dA9 LYS 210 H 0.06 0.21 -0.12 -0.55 8.42 8.02 1p1dA9 LYS 210 HA 0.05 0.25 0.97 -0.75 4.32 4.83 1p1dA9 LYS 210 HB2 0.10 -0.32 0.18 -0.04 1.87 1.79 1p1dA9 LYS 210 HB3 0.08 0.05 0.08 -0.04 1.79 1.96 1p1dA9 LYS 210 HG2 0.15 -0.04 -0.44 -0.04 1.46 1.08 1p1dA9 LYS 210 HG3 0.29 -0.00 -0.08 -0.04 1.46 1.63 1p1dA9 LYS 210 HD2 0.05 0.05 0.01 -0.04 1.69 1.76 1p1dA9 LYS 210 HD3 0.03 0.03 -0.11 -0.04 1.68 1.60 1p1dA9 LYS 210 HE2 0.12 -0.06 -0.01 -0.04 2.99 3.00 1p1dA9 LYS 210 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 1p1dA9 ASP 211 H 0.02 0.27 -0.01 -0.55 8.40 8.14 1p1dA9 ASP 211 HA 0.02 0.14 0.65 -0.75 4.63 4.69 1p1dA9 ASP 211 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1p1dA9 ASP 211 HB3 0.01 0.03 0.22 -0.04 2.70 2.92 1p1dA9 GLU 212 H 0.03 0.17 -0.65 -0.55 8.60 7.61 1p1dA9 GLU 212 HA 0.02 0.08 0.27 -0.75 4.29 3.91 1p1dA9 GLU 212 HB2 0.03 -0.06 0.14 -0.04 2.09 2.16 1p1dA9 GLU 212 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 1p1dA9 GLU 212 HG2 0.03 0.03 -0.07 -0.04 2.34 2.28 1p1dA9 GLU 212 HG3 0.02 -0.01 -0.12 -0.04 2.34 2.19 1p1dA9 ASP 213 H 0.02 0.16 0.04 -0.55 8.40 8.07 1p1dA9 ASP 213 HA 0.01 0.20 0.42 -0.75 4.63 4.51 1p1dA9 ASP 213 HB2 0.01 -0.03 -0.11 -0.04 2.71 2.54 1p1dA9 ASP 213 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71