============================================================================= 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 -14.619 -5.399 -0.031 -99.200 -91.000 PHE 20 1.000 3.769 19.702 4.154 -99.200 -91.000 PHE 29 1.000 -15.583 18.887 -11.827 -99.200 -91.000 TYR 42 0.840 7.020 16.922 -10.426 -99.200 -91.000 PHE 74 1.000 -10.655 25.127 -7.303 -99.200 -91.000 PHE 96 1.000 -6.987 3.370 -1.611 -99.200 -91.000 PHE 109 1.000 -6.330 -14.640 -5.132 -99.200 -91.000 HIS 110 0.900 0.184 -17.750 -8.284 -99.200 -91.000 HIS 117 0.900 15.987 0.378 -4.732 -99.200 -91.000 HIS 149 0.900 -5.212 -5.284 3.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1dA10 GLN 18 HA -0.00 -0.07 0.22 -0.75 4.36 3.76 1p1dA10 GLN 18 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.11 1p1dA10 GLN 18 HB3 -0.00 0.00 -0.08 -0.04 2.02 1.89 1p1dA10 GLN 18 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.41 1p1dA10 GLN 18 HG3 0.00 -0.00 0.01 -0.04 2.39 2.36 1p1dA10 GLN 18 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1p1dA10 GLN 18 HE22 0.01 -0.07 0.02 -0.04 7.69 7.60 1p1dA10 VAL 19 H -0.01 0.18 0.10 -0.55 8.24 7.96 1p1dA10 VAL 19 HA -0.02 0.15 0.90 -0.75 4.13 4.41 1p1dA10 VAL 19 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1p1dA10 VAL 19 HG13 -0.01 0.05 -0.18 -0.04 0.97 0.79 1p1dA10 VAL 19 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.93 1p1dA10 VAL 20 H -0.03 0.24 0.17 -0.55 8.24 8.08 1p1dA10 VAL 20 HA -0.21 0.23 0.89 -0.75 4.13 4.28 1p1dA10 VAL 20 HB -0.01 -0.06 0.00 -0.04 2.12 2.01 1p1dA10 VAL 20 HG13 -0.04 -0.01 0.04 -0.04 0.97 0.92 1p1dA10 VAL 20 HG23 -0.03 0.07 -0.32 -0.04 0.95 0.62 1p1dA10 HIS 21 H -0.43 0.24 0.13 -0.55 8.41 7.81 1p1dA10 HIS 21 HA 0.01 0.19 0.91 -0.75 4.63 4.98 1p1dA10 HIS 21 HB2 0.01 0.00 0.25 -0.04 3.26 3.48 1p1dA10 HIS 21 HB3 0.01 -0.00 0.04 -0.04 3.20 3.21 1p1dA10 HIS 21 HD2 0.01 0.32 -0.06 -0.04 6.97 7.20 1p1dA10 HIS 21 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 1p1dA10 THR 22 H 0.08 0.04 -0.37 -0.55 8.28 7.47 1p1dA10 THR 22 HA 0.08 0.03 0.23 -0.75 4.39 3.99 1p1dA10 THR 22 HB 0.01 -0.05 0.06 -0.04 4.32 4.31 1p1dA10 THR 22 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 1p1dA10 GLU 23 H -0.01 0.16 0.29 -0.55 8.60 8.49 1p1dA10 GLU 23 HA -0.01 0.07 0.54 -0.75 4.29 4.14 1p1dA10 GLU 23 HB2 0.18 -0.08 -0.28 -0.04 2.09 1.87 1p1dA10 GLU 23 HB3 0.11 -0.05 -0.11 -0.04 1.99 1.90 1p1dA10 GLU 23 HG2 0.12 0.29 0.23 -0.04 2.34 2.94 1p1dA10 GLU 23 HG3 0.09 -0.06 -0.01 -0.04 2.34 2.32 1p1dA10 THR 24 H -0.08 0.19 0.21 -0.55 8.28 8.06 1p1dA10 THR 24 HA -0.35 0.33 1.23 -0.75 4.39 4.85 1p1dA10 THR 24 HB -0.09 0.02 -0.01 -0.04 4.32 4.20 1p1dA10 THR 24 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.99 1p1dA10 THR 25 H -0.23 0.67 0.37 -0.55 8.28 8.54 1p1dA10 THR 25 HA -0.00 0.12 0.83 -0.75 4.39 4.59 1p1dA10 THR 25 HB 0.14 -0.03 -0.14 -0.04 4.32 4.24 1p1dA10 THR 25 HG23 0.06 0.00 -0.13 -0.04 1.22 1.10 1p1dA10 GLU 26 H 0.03 0.11 0.18 -0.55 8.60 8.38 1p1dA10 GLU 26 HA 0.01 0.35 1.09 -0.75 4.29 4.98 1p1dA10 GLU 26 HB2 0.01 0.03 0.17 -0.04 2.09 2.27 1p1dA10 GLU 26 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1p1dA10 GLU 26 HG2 0.03 0.01 -0.34 -0.04 2.34 2.00 1p1dA10 GLU 26 HG3 0.02 0.01 -0.02 -0.04 2.34 2.30 1p1dA10 VAL 27 H 0.03 0.41 0.43 -0.55 8.24 8.56 1p1dA10 VAL 27 HA 0.04 0.20 0.89 -0.75 4.13 4.51 1p1dA10 VAL 27 HB 0.05 -0.10 -0.04 -0.04 2.12 1.98 1p1dA10 VAL 27 HG13 0.05 0.03 -0.03 -0.04 0.97 0.98 1p1dA10 VAL 27 HG23 0.05 0.07 -0.32 -0.04 0.95 0.72 1p1dA10 VAL 28 H 0.04 0.21 0.12 -0.55 8.24 8.06 1p1dA10 VAL 28 HA 0.05 0.38 1.16 -0.75 4.13 4.96 1p1dA10 VAL 28 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 1p1dA10 VAL 28 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1p1dA10 VAL 28 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 1p1dA10 LEU 29 H 0.09 0.61 0.18 -0.55 8.37 8.71 1p1dA10 LEU 29 HA 0.05 0.12 0.93 -0.75 4.35 4.70 1p1dA10 LEU 29 HB2 0.21 0.00 0.02 -0.04 1.64 1.83 1p1dA10 LEU 29 HB3 0.48 0.07 -0.08 -0.04 1.64 2.07 1p1dA10 LEU 29 HG 0.15 -0.00 -0.10 -0.04 1.64 1.64 1p1dA10 LEU 29 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 1p1dA10 LEU 29 HD23 0.07 0.03 -0.35 -0.04 0.89 0.60 1p1dA10 THR 30 H -0.11 0.11 0.13 -0.55 8.28 7.86 1p1dA10 THR 30 HA -0.05 0.22 0.80 -0.75 4.39 4.60 1p1dA10 THR 30 HB -0.15 0.03 -0.07 -0.04 4.32 4.10 1p1dA10 THR 30 HG23 -0.02 0.01 0.16 -0.04 1.22 1.33 1p1dA10 ALA 31 H -0.19 0.47 0.04 -0.55 8.40 8.17 1p1dA10 ALA 31 HA -0.97 0.09 0.69 -0.75 4.34 3.40 1p1dA10 ALA 31 HB3 0.12 -0.01 0.11 -0.04 1.41 1.59 1p1dA10 ASP 32 H -0.27 0.53 0.45 -0.55 8.40 8.57 1p1dA10 ASP 32 HA -0.10 0.20 0.56 -0.75 4.63 4.54 1p1dA10 ASP 32 HB2 -0.11 0.11 0.30 -0.04 2.71 2.97 1p1dA10 ASP 32 HB3 -0.06 -0.19 0.13 -0.04 2.70 2.55 1p1dA10 PRO 33 HA -0.01 0.17 0.44 -0.51 4.44 4.53 1p1dA10 PRO 33 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 1p1dA10 PRO 33 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 1p1dA10 PRO 33 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 1p1dA10 PRO 33 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1p1dA10 PRO 33 HD2 -0.04 0.05 0.21 -0.04 3.68 3.86 1p1dA10 PRO 33 HD3 -0.04 0.20 0.23 -0.04 3.65 4.00 1p1dA10 VAL 34 H -0.02 -0.15 -0.59 -0.55 8.24 6.93 1p1dA10 VAL 34 HA -0.00 0.26 0.92 -0.75 4.13 4.56 1p1dA10 VAL 34 HB -0.01 -0.02 0.06 -0.04 2.12 2.10 1p1dA10 VAL 34 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1p1dA10 VAL 34 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1p1dA10 THR 35 H -0.02 -0.12 0.06 -0.55 8.28 7.65 1p1dA10 THR 35 HA 0.03 0.26 0.74 -0.75 4.39 4.66 1p1dA10 THR 35 HB 0.03 0.02 0.01 -0.04 4.32 4.35 1p1dA10 THR 35 HG23 0.01 0.07 -0.24 -0.04 1.22 1.03 1p1dA10 GLY 36 H -0.03 -0.04 0.09 -0.55 8.43 7.91 1p1dA10 GLY 36 HA2 -0.11 0.00 0.50 -0.51 4.01 3.89 1p1dA10 GLY 36 HA3 0.13 0.18 0.59 -0.51 4.01 4.40 1p1dA10 PHE 37 H 0.36 0.41 0.29 -0.55 8.34 8.84 1p1dA10 PHE 37 HA -0.00 0.07 1.05 -0.75 4.62 4.98 1p1dA10 PHE 37 HB2 0.01 0.11 0.14 -0.04 3.15 3.37 1p1dA10 PHE 37 HB3 0.00 -0.12 0.04 -0.04 3.06 2.94 1p1dA10 PHE 37 HD2 0.00 -0.09 -0.07 -0.04 7.28 7.08 1p1dA10 PHE 37 HE2 0.00 0.02 -0.26 -0.04 7.38 7.10 1p1dA10 PHE 37 HZ 0.00 -0.12 -0.24 -0.04 7.32 6.93 1p1dA10 GLY 38 H 0.03 0.05 0.12 -0.55 8.43 8.08 1p1dA10 GLY 38 HA2 0.05 0.33 0.59 -0.51 4.01 4.47 1p1dA10 GLY 38 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 1p1dA10 ILE 39 H 0.11 0.14 -0.58 -0.55 8.25 7.37 1p1dA10 ILE 39 HA 0.01 0.04 0.71 -0.75 4.18 4.19 1p1dA10 ILE 39 HB 0.09 0.08 -0.00 -0.04 1.89 2.02 1p1dA10 ILE 39 HG12 0.04 0.01 -0.09 -0.04 1.49 1.40 1p1dA10 ILE 39 HG13 0.04 -0.17 -0.16 -0.04 1.21 0.88 1p1dA10 ILE 39 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1p1dA10 ILE 39 HD13 0.13 0.02 -0.04 -0.04 0.88 0.94 1p1dA10 GLN 40 H 0.04 0.19 0.09 -0.55 8.47 8.24 1p1dA10 GLN 40 HA 0.06 0.20 0.91 -0.75 4.36 4.78 1p1dA10 GLN 40 HB2 0.17 -0.04 0.24 -0.04 2.15 2.48 1p1dA10 GLN 40 HB3 0.10 0.01 0.03 -0.04 2.02 2.12 1p1dA10 GLN 40 HG2 0.11 -0.06 -0.68 -0.04 2.40 1.73 1p1dA10 GLN 40 HG3 0.28 0.21 -0.08 -0.04 2.39 2.76 1p1dA10 GLN 40 HE21 0.25 0.00 -0.07 -0.04 6.97 7.11 1p1dA10 GLN 40 HE22 0.08 -0.02 -0.07 -0.04 7.69 7.65 1p1dA10 LEU 41 H 0.04 0.26 0.02 -0.55 8.37 8.14 1p1dA10 LEU 41 HA 0.03 0.16 0.95 -0.75 4.35 4.75 1p1dA10 LEU 41 HB2 0.02 -0.02 -0.29 -0.04 1.64 1.31 1p1dA10 LEU 41 HB3 0.03 -0.13 -0.37 -0.04 1.64 1.13 1p1dA10 LEU 41 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 1p1dA10 LEU 41 HD13 0.03 0.05 -0.25 -0.04 0.93 0.72 1p1dA10 LEU 41 HD23 0.03 0.00 -0.14 -0.04 0.89 0.73 1p1dA10 GLN 42 H 0.00 0.58 0.21 -0.55 8.47 8.71 1p1dA10 GLN 42 HA -0.02 0.20 0.78 -0.75 4.36 4.56 1p1dA10 GLN 42 HB2 -0.04 0.11 0.08 -0.04 2.15 2.27 1p1dA10 GLN 42 HB3 -0.11 -0.12 -0.02 -0.04 2.02 1.73 1p1dA10 GLN 42 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.32 1p1dA10 GLN 42 HG3 -0.02 0.02 -0.10 -0.04 2.39 2.25 1p1dA10 GLN 42 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.87 1p1dA10 GLN 42 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 1p1dA10 GLY 43 H -0.20 0.18 0.01 -0.55 8.43 7.87 1p1dA10 GLY 43 HA2 -0.16 0.32 0.69 -0.51 4.01 4.36 1p1dA10 GLY 43 HA3 -0.21 -0.00 0.28 -0.51 4.01 3.56 1p1dA10 SER 44 H -0.31 0.13 -0.21 -0.55 8.46 7.53 1p1dA10 SER 44 HA -0.62 0.01 0.39 -0.75 4.49 3.51 1p1dA10 SER 44 HB2 -0.46 -0.09 -0.27 -0.04 3.95 3.08 1p1dA10 SER 44 HB3 -0.34 0.08 0.14 -0.04 3.93 3.76 1p1dA10 VAL 45 H -0.29 0.14 0.01 -0.55 8.24 7.54 1p1dA10 VAL 45 HA -0.10 0.12 0.38 -0.75 4.13 3.78 1p1dA10 VAL 45 HB 0.11 -0.19 0.15 -0.04 2.12 2.15 1p1dA10 VAL 45 HG13 0.04 0.04 -0.08 -0.04 0.97 0.92 1p1dA10 VAL 45 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.87 1p1dA10 PHE 46 H -0.01 0.01 0.01 -0.55 8.34 7.79 1p1dA10 PHE 46 HA -0.02 0.14 0.39 -0.75 4.62 4.38 1p1dA10 PHE 46 HB2 -0.01 0.11 -0.08 -0.04 3.15 3.13 1p1dA10 PHE 46 HB3 -0.01 0.01 0.05 -0.04 3.06 3.06 1p1dA10 PHE 46 HD2 -0.01 0.10 -0.12 -0.04 7.28 7.21 1p1dA10 PHE 46 HE2 0.00 0.14 -0.49 -0.04 7.38 7.00 1p1dA10 PHE 46 HZ 0.02 -0.40 -0.16 -0.04 7.32 6.74 1p1dA10 ALA 47 H -1.68 -0.12 -0.23 -0.55 8.40 5.83 1p1dA10 ALA 47 HA -0.41 -0.05 0.29 -0.75 4.34 3.41 1p1dA10 ALA 47 HB3 -0.21 0.04 -0.11 -0.04 1.41 1.09 1p1dA10 THR 48 H 0.29 0.17 -0.23 -0.55 8.28 7.96 1p1dA10 THR 48 HA 0.09 -0.07 0.35 -0.75 4.39 4.00 1p1dA10 THR 48 HB 0.07 0.25 0.30 -0.04 4.32 4.90 1p1dA10 THR 48 HG23 0.18 -0.06 -0.44 -0.04 1.22 0.87 1p1dA10 GLU 49 H 0.09 0.09 0.09 -0.55 8.60 8.32 1p1dA10 GLU 49 HA 0.06 -0.05 0.42 -0.75 4.29 3.98 1p1dA10 GLU 49 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.02 1p1dA10 GLU 49 HB3 0.03 0.26 0.08 -0.04 1.99 2.32 1p1dA10 GLU 49 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1p1dA10 GLU 49 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1p1dA10 THR 50 H 0.10 0.04 0.09 -0.55 8.28 7.96 1p1dA10 THR 50 HA 0.12 0.03 0.30 -0.75 4.39 4.08 1p1dA10 THR 50 HB 0.09 -0.12 0.20 -0.04 4.32 4.45 1p1dA10 THR 50 HG23 0.01 0.02 -0.24 -0.04 1.22 0.97 1p1dA10 LEU 51 H 0.25 0.10 0.16 -0.55 8.37 8.33 1p1dA10 LEU 51 HA 0.10 0.07 0.46 -0.75 4.35 4.23 1p1dA10 LEU 51 HB2 0.16 0.04 0.27 -0.04 1.64 2.06 1p1dA10 LEU 51 HB3 0.08 0.17 -0.02 -0.04 1.64 1.84 1p1dA10 LEU 51 HG 0.16 -0.08 -0.14 -0.04 1.64 1.54 1p1dA10 LEU 51 HD13 0.24 0.02 -0.03 -0.04 0.93 1.12 1p1dA10 LEU 51 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 1p1dA10 SER 52 H 0.38 0.07 0.14 -0.55 8.46 8.50 1p1dA10 SER 52 HA 0.19 0.17 0.44 -0.75 4.49 4.54 1p1dA10 SER 52 HB2 0.12 -0.08 0.17 -0.04 3.95 4.12 1p1dA10 SER 52 HB3 0.11 0.07 0.21 -0.04 3.93 4.27 1p1dA10 SER 53 H 0.26 -0.00 -1.29 -0.55 8.46 6.88 1p1dA10 SER 53 HA 0.32 0.09 0.33 -0.75 4.49 4.48 1p1dA10 SER 53 HB2 -0.13 -0.12 0.04 -0.04 3.95 3.70 1p1dA10 SER 53 HB3 -0.34 0.08 -0.03 -0.04 3.93 3.60 1p1dA10 PRO 54 HA 0.09 0.07 0.38 -0.51 4.44 4.47 1p1dA10 PRO 54 HB2 0.05 0.19 0.04 -0.04 2.28 2.52 1p1dA10 PRO 54 HB3 0.06 -0.03 0.12 -0.04 2.02 2.13 1p1dA10 PRO 54 HG2 0.06 -0.02 -0.02 -0.04 2.03 2.01 1p1dA10 PRO 54 HG3 0.06 0.00 0.03 -0.04 2.03 2.08 1p1dA10 PRO 54 HD2 0.13 -0.08 0.19 -0.04 3.68 3.88 1p1dA10 PRO 54 HD3 0.11 0.34 0.27 -0.04 3.65 4.33 1p1dA10 PRO 55 HA 0.04 0.15 0.37 -0.51 4.44 4.49 1p1dA10 PRO 55 HB2 0.04 -0.04 0.08 -0.04 2.28 2.31 1p1dA10 PRO 55 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 1p1dA10 PRO 55 HG2 0.04 0.02 0.03 -0.04 2.03 2.07 1p1dA10 PRO 55 HG3 0.06 0.00 0.02 -0.04 2.03 2.07 1p1dA10 PRO 55 HD2 0.05 0.22 0.18 -0.04 3.68 4.09 1p1dA10 PRO 55 HD3 0.07 0.12 0.21 -0.04 3.65 4.01 1p1dA10 LEU 56 H 0.01 0.39 0.17 -0.55 8.37 8.40 1p1dA10 LEU 56 HA 0.03 0.21 0.77 -0.75 4.35 4.61 1p1dA10 LEU 56 HB2 0.02 0.04 -0.05 -0.04 1.64 1.60 1p1dA10 LEU 56 HB3 0.02 0.14 -0.15 -0.04 1.64 1.60 1p1dA10 LEU 56 HG -0.02 -0.28 0.20 -0.04 1.64 1.51 1p1dA10 LEU 56 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1p1dA10 LEU 56 HD23 -0.04 -0.05 -0.15 -0.04 0.89 0.61 1p1dA10 ILE 57 H 0.03 0.17 0.06 -0.55 8.25 7.96 1p1dA10 ILE 57 HA 0.04 0.08 0.33 -0.75 4.18 3.88 1p1dA10 ILE 57 HB 0.03 -0.28 0.20 -0.04 1.89 1.79 1p1dA10 ILE 57 HG12 0.03 0.03 -0.14 -0.04 1.49 1.38 1p1dA10 ILE 57 HG13 0.03 0.08 0.07 -0.04 1.21 1.35 1p1dA10 ILE 57 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 1p1dA10 ILE 57 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1p1dA10 SER 58 H 0.06 0.81 0.51 -0.55 8.46 9.30 1p1dA10 SER 58 HA 0.05 0.22 0.82 -0.75 4.49 4.83 1p1dA10 SER 58 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 1p1dA10 SER 58 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 1p1dA10 TYR 59 H 0.09 0.04 0.06 -0.55 8.29 7.93 1p1dA10 TYR 59 HA 0.01 -0.02 0.43 -0.75 4.56 4.22 1p1dA10 TYR 59 HB2 0.00 0.25 0.22 -0.04 3.06 3.50 1p1dA10 TYR 59 HB3 0.01 -0.06 -0.09 -0.04 2.98 2.80 1p1dA10 TYR 59 HD2 0.01 -0.06 -0.04 -0.04 7.15 7.01 1p1dA10 TYR 59 HE2 0.01 -0.08 -0.04 -0.04 6.85 6.69 1p1dA10 ILE 60 H -0.41 0.11 0.10 -0.55 8.25 7.50 1p1dA10 ILE 60 HA -0.18 0.29 0.95 -0.75 4.18 4.49 1p1dA10 ILE 60 HB -0.20 0.04 -0.06 -0.04 1.89 1.63 1p1dA10 ILE 60 HG12 -0.06 -0.05 -0.19 -0.04 1.49 1.15 1p1dA10 ILE 60 HG13 -0.12 0.03 -0.05 -0.04 1.21 1.03 1p1dA10 ILE 60 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.73 1p1dA10 ILE 60 HD13 -0.04 -0.01 -0.22 -0.04 0.88 0.57 1p1dA10 GLU 61 H -0.14 0.03 0.18 -0.55 8.60 8.12 1p1dA10 GLU 61 HA -0.20 0.23 0.98 -0.75 4.29 4.56 1p1dA10 GLU 61 HB2 0.02 0.14 -0.08 -0.04 2.09 2.13 1p1dA10 GLU 61 HB3 -0.02 -0.16 0.07 -0.04 1.99 1.84 1p1dA10 GLU 61 HG2 0.01 -0.03 -0.41 -0.04 2.34 1.87 1p1dA10 GLU 61 HG3 0.06 0.01 -0.04 -0.04 2.34 2.33 1p1dA10 ALA 62 H -0.04 0.25 0.05 -0.55 8.40 8.12 1p1dA10 ALA 62 HA -0.05 0.00 0.39 -0.75 4.34 3.93 1p1dA10 ALA 62 HB3 -0.01 0.03 0.15 -0.04 1.41 1.55 1p1dA10 ASP 63 H -0.04 0.45 0.44 -0.55 8.40 8.70 1p1dA10 ASP 63 HA -0.02 0.05 0.30 -0.75 4.63 4.20 1p1dA10 ASP 63 HB2 -0.01 -0.02 -0.53 -0.04 2.71 2.11 1p1dA10 ASP 63 HB3 -0.01 -0.08 0.15 -0.04 2.70 2.71 1p1dA10 SER 64 H -0.04 0.11 0.31 -0.55 8.46 8.29 1p1dA10 SER 64 HA -0.07 0.27 0.78 -0.75 4.49 4.72 1p1dA10 SER 64 HB2 -0.05 -0.31 0.22 -0.04 3.95 3.77 1p1dA10 SER 64 HB3 -0.05 0.12 0.18 -0.04 3.93 4.13 1p1dA10 PRO 65 HA -0.05 0.20 0.68 -0.51 4.44 4.76 1p1dA10 PRO 65 HB2 -0.08 0.04 0.17 -0.04 2.28 2.37 1p1dA10 PRO 65 HB3 -0.09 0.09 0.07 -0.04 2.02 2.05 1p1dA10 PRO 65 HG2 -0.22 -0.06 0.20 -0.04 2.03 1.91 1p1dA10 PRO 65 HG3 -0.26 0.17 0.05 -0.04 2.03 1.95 1p1dA10 PRO 65 HD2 -0.12 -0.11 0.38 -0.04 3.68 3.78 1p1dA10 PRO 65 HD3 -0.17 0.28 0.42 -0.04 3.65 4.14 1p1dA10 ALA 66 H -0.04 0.07 -0.02 -0.55 8.40 7.86 1p1dA10 ALA 66 HA 0.01 0.23 0.56 -0.75 4.34 4.38 1p1dA10 ALA 66 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1p1dA10 GLU 67 H -0.03 0.06 -0.04 -0.55 8.60 8.04 1p1dA10 GLU 67 HA -0.02 0.15 0.41 -0.75 4.29 4.07 1p1dA10 GLU 67 HB2 -0.06 0.05 -0.04 -0.04 2.09 2.00 1p1dA10 GLU 67 HB3 -0.07 -0.09 0.01 -0.04 1.99 1.80 1p1dA10 GLU 67 HG2 -0.06 -0.00 -0.17 -0.04 2.34 2.07 1p1dA10 GLU 67 HG3 -0.04 0.03 -0.36 -0.04 2.34 1.93 1p1dA10 ARG 68 H -0.03 -0.05 -0.37 -0.55 8.46 7.46 1p1dA10 ARG 68 HA -0.02 0.13 0.43 -0.75 4.34 4.12 1p1dA10 ARG 68 HB2 -0.03 0.13 0.24 -0.04 1.90 2.19 1p1dA10 ARG 68 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.77 1p1dA10 ARG 68 HG2 -0.03 0.04 0.05 -0.04 1.67 1.69 1p1dA10 ARG 68 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1p1dA10 ARG 68 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1p1dA10 ARG 68 HD3 -0.03 0.01 -0.18 -0.04 3.22 2.97 1p1dA10 CYS 69 H -0.02 0.02 -0.65 -0.55 8.50 7.31 1p1dA10 CYS 69 HA -0.01 0.02 0.39 -0.75 4.58 4.22 1p1dA10 CYS 69 HB2 0.00 0.18 0.24 -0.04 2.97 3.35 1p1dA10 CYS 69 HB3 0.01 -0.28 0.07 -0.04 2.97 2.73 1p1dA10 GLY 70 H 0.00 0.11 -0.18 -0.55 8.43 7.81 1p1dA10 GLY 70 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1p1dA10 GLY 70 HA3 0.01 0.27 0.87 -0.51 4.01 4.65 1p1dA10 VAL 71 H 0.02 0.05 -0.07 -0.55 8.24 7.68 1p1dA10 VAL 71 HA 0.02 0.30 0.71 -0.75 4.13 4.40 1p1dA10 VAL 71 HB 0.07 -0.01 0.18 -0.04 2.12 2.31 1p1dA10 VAL 71 HG13 0.04 0.07 -0.16 -0.04 0.97 0.87 1p1dA10 VAL 71 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1p1dA10 LEU 72 H 0.01 0.21 -0.16 -0.55 8.37 7.87 1p1dA10 LEU 72 HA 0.04 0.19 0.77 -0.75 4.35 4.59 1p1dA10 LEU 72 HB2 0.01 0.14 -0.01 -0.04 1.64 1.75 1p1dA10 LEU 72 HB3 0.01 -0.11 -0.13 -0.04 1.64 1.38 1p1dA10 LEU 72 HG 0.04 0.04 -0.21 -0.04 1.64 1.46 1p1dA10 LEU 72 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.82 1p1dA10 LEU 72 HD23 0.05 0.01 0.03 -0.04 0.89 0.93 1p1dA10 GLN 73 H 0.02 0.17 0.06 -0.55 8.47 8.17 1p1dA10 GLN 73 HA -0.00 0.08 0.44 -0.75 4.36 4.13 1p1dA10 GLN 73 HB2 -0.01 0.14 -0.42 -0.04 2.15 1.81 1p1dA10 GLN 73 HB3 0.01 -0.01 -0.27 -0.04 2.02 1.71 1p1dA10 GLN 73 HG2 -0.01 0.05 -0.15 -0.04 2.40 2.25 1p1dA10 GLN 73 HG3 -0.00 -0.04 -0.09 -0.04 2.39 2.21 1p1dA10 GLN 73 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 1p1dA10 GLN 73 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1p1dA10 ILE 74 H -0.00 0.19 0.00 -0.55 8.25 7.89 1p1dA10 ILE 74 HA 0.01 -0.14 0.24 -0.75 4.18 3.54 1p1dA10 ILE 74 HB 0.02 0.07 0.13 -0.04 1.89 2.07 1p1dA10 ILE 74 HG12 -0.03 -0.16 -0.07 -0.04 1.49 1.19 1p1dA10 ILE 74 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 1p1dA10 ILE 74 HG23 0.05 0.06 -0.42 -0.04 0.93 0.58 1p1dA10 ILE 74 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1p1dA10 GLY 75 H 0.03 -0.13 0.42 -0.55 8.43 8.19 1p1dA10 GLY 75 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 1p1dA10 GLY 75 HA3 0.03 0.20 0.91 -0.51 4.01 4.64 1p1dA10 ASP 76 H 0.04 -0.09 0.25 -0.55 8.40 8.05 1p1dA10 ASP 76 HA 0.07 0.11 0.51 -0.75 4.63 4.57 1p1dA10 ASP 76 HB2 0.05 -0.03 0.20 -0.04 2.71 2.88 1p1dA10 ASP 76 HB3 0.06 -0.04 0.07 -0.04 2.70 2.75 1p1dA10 ARG 77 H 0.08 0.20 0.18 -0.55 8.46 8.37 1p1dA10 ARG 77 HA 0.05 0.23 0.48 -0.75 4.34 4.34 1p1dA10 ARG 77 HB2 0.07 -0.01 0.28 -0.04 1.90 2.19 1p1dA10 ARG 77 HB3 0.05 0.02 0.10 -0.04 1.80 1.92 1p1dA10 ARG 77 HG2 0.07 0.08 0.14 -0.04 1.67 1.92 1p1dA10 ARG 77 HG3 0.06 -0.02 0.08 -0.04 1.67 1.74 1p1dA10 ARG 77 HD2 0.05 0.07 -0.07 -0.04 3.22 3.23 1p1dA10 ARG 77 HD3 0.05 0.06 -0.11 -0.04 3.22 3.18 1p1dA10 VAL 78 H 0.04 0.58 0.23 -0.55 8.24 8.55 1p1dA10 VAL 78 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 1p1dA10 VAL 78 HB 0.02 -0.06 -0.10 -0.04 2.12 1.94 1p1dA10 VAL 78 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.86 1p1dA10 VAL 78 HG23 0.03 0.07 0.05 -0.04 0.95 1.06 1p1dA10 MET 79 H 0.00 0.54 0.42 -0.55 8.47 8.88 1p1dA10 MET 79 HA 0.02 0.14 0.87 -0.75 4.52 4.79 1p1dA10 MET 79 HB2 -0.02 0.04 0.20 -0.04 2.15 2.33 1p1dA10 MET 79 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 1p1dA10 MET 79 HG2 0.01 0.06 0.04 -0.04 2.63 2.70 1p1dA10 MET 79 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.54 1p1dA10 MET 79 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1p1dA10 ALA 80 H 0.00 0.23 0.27 -0.55 8.40 8.36 1p1dA10 ALA 80 HA 0.01 0.41 0.73 -0.75 4.34 4.74 1p1dA10 ALA 80 HB3 -0.00 -0.01 -0.15 -0.04 1.41 1.20 1p1dA10 ILE 81 H 0.00 0.95 0.17 -0.55 8.25 8.83 1p1dA10 ILE 81 HA 0.01 0.20 1.19 -0.75 4.18 4.83 1p1dA10 ILE 81 HB -0.00 0.03 0.16 -0.04 1.89 2.04 1p1dA10 ILE 81 HG12 0.01 -0.05 -0.13 -0.04 1.49 1.28 1p1dA10 ILE 81 HG13 0.01 -0.04 -0.38 -0.04 1.21 0.76 1p1dA10 ILE 81 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 1p1dA10 ILE 81 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1p1dA10 ASN 82 H 0.01 0.59 0.23 -0.55 8.53 8.81 1p1dA10 ASN 82 HA 0.01 0.01 0.36 -0.75 4.76 4.38 1p1dA10 ASN 82 HB2 0.00 0.02 0.25 -0.04 2.88 3.11 1p1dA10 ASN 82 HB3 0.00 -0.09 0.13 -0.04 2.79 2.79 1p1dA10 ASN 82 HD21 -0.00 -0.03 0.18 -0.04 7.03 7.14 1p1dA10 ASN 82 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1p1dA10 GLY 83 H 0.00 -0.00 -0.78 -0.55 8.43 7.11 1p1dA10 GLY 83 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.68 1p1dA10 GLY 83 HA3 -0.00 0.22 0.79 -0.51 4.01 4.51 1p1dA10 ILE 84 H -0.00 0.62 -0.22 -0.55 8.25 8.10 1p1dA10 ILE 84 HA -0.00 0.07 0.49 -0.75 4.18 3.98 1p1dA10 ILE 84 HB -0.00 -0.04 0.22 -0.04 1.89 2.03 1p1dA10 ILE 84 HG12 -0.01 0.09 0.05 -0.04 1.49 1.58 1p1dA10 ILE 84 HG13 -0.01 -0.04 0.04 -0.04 1.21 1.15 1p1dA10 ILE 84 HG23 -0.00 0.04 -0.09 -0.04 0.93 0.84 1p1dA10 ILE 84 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1p1dA10 PRO 85 HA 0.01 0.16 0.52 -0.51 4.44 4.61 1p1dA10 PRO 85 HB2 0.01 -0.25 0.12 -0.04 2.28 2.11 1p1dA10 PRO 85 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 1p1dA10 PRO 85 HG2 0.01 0.03 -0.10 -0.04 2.03 1.92 1p1dA10 PRO 85 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1p1dA10 PRO 85 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1p1dA10 PRO 85 HD3 0.00 0.32 0.32 -0.04 3.65 4.24 1p1dA10 THR 86 H 0.02 -0.08 0.24 -0.55 8.28 7.91 1p1dA10 THR 86 HA 0.04 0.17 0.64 -0.75 4.39 4.48 1p1dA10 THR 86 HB 0.05 0.02 0.04 -0.04 4.32 4.39 1p1dA10 THR 86 HG23 0.03 0.07 -0.31 -0.04 1.22 0.96 1p1dA10 GLU 87 H 0.02 0.11 0.26 -0.55 8.60 8.45 1p1dA10 GLU 87 HA 0.04 0.19 0.55 -0.75 4.29 4.32 1p1dA10 GLU 87 HB2 0.02 0.01 0.21 -0.04 2.09 2.28 1p1dA10 GLU 87 HB3 0.01 0.00 0.05 -0.04 1.99 2.02 1p1dA10 GLU 87 HG2 0.01 -0.01 0.14 -0.04 2.34 2.43 1p1dA10 GLU 87 HG3 0.02 0.04 0.14 -0.04 2.34 2.50 1p1dA10 ASP 88 H 0.02 -0.05 -0.53 -0.55 8.40 7.29 1p1dA10 ASP 88 HA 0.02 0.22 0.85 -0.75 4.63 4.96 1p1dA10 ASP 88 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 1p1dA10 ASP 88 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 1p1dA10 SER 89 H 0.03 0.44 -0.19 -0.55 8.46 8.20 1p1dA10 SER 89 HA 0.01 0.01 0.34 -0.75 4.49 4.10 1p1dA10 SER 89 HB2 0.01 0.06 -0.53 -0.04 3.95 3.44 1p1dA10 SER 89 HB3 0.01 0.14 -0.21 -0.04 3.93 3.83 1p1dA10 THR 90 H -0.01 0.09 0.12 -0.55 8.28 7.93 1p1dA10 THR 90 HA 0.04 0.14 0.51 -0.75 4.39 4.33 1p1dA10 THR 90 HB -0.13 -0.11 0.06 -0.04 4.32 4.10 1p1dA10 THR 90 HG23 -0.21 -0.03 0.10 -0.04 1.22 1.04 1p1dA10 PHE 91 H 0.10 0.21 0.20 -0.55 8.34 8.29 1p1dA10 PHE 91 HA 0.01 0.19 0.49 -0.75 4.62 4.55 1p1dA10 PHE 91 HB2 -0.01 0.06 0.14 -0.04 3.15 3.29 1p1dA10 PHE 91 HB3 -0.00 0.18 0.18 -0.04 3.06 3.37 1p1dA10 PHE 91 HD2 -0.02 -0.03 -0.02 -0.04 7.28 7.17 1p1dA10 PHE 91 HE2 -0.03 -0.06 0.03 -0.04 7.38 7.28 1p1dA10 PHE 91 HZ -0.03 -0.03 0.02 -0.04 7.32 7.24 1p1dA10 GLU 92 H -0.94 0.08 -0.06 -0.55 8.60 7.14 1p1dA10 GLU 92 HA -0.38 0.11 0.38 -0.75 4.29 3.64 1p1dA10 GLU 92 HB2 -0.45 -0.05 0.09 -0.04 2.09 1.64 1p1dA10 GLU 92 HB3 -0.25 0.06 -0.06 -0.04 1.99 1.70 1p1dA10 GLU 92 HG2 -0.27 0.04 0.04 -0.04 2.34 2.11 1p1dA10 GLU 92 HG3 -1.13 0.02 0.06 -0.04 2.34 1.25 1p1dA10 GLU 93 H -0.15 0.13 -0.41 -0.55 8.60 7.63 1p1dA10 GLU 93 HA -0.06 0.06 0.38 -0.75 4.29 3.91 1p1dA10 GLU 93 HB2 -0.03 0.04 0.03 -0.04 2.09 2.08 1p1dA10 GLU 93 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 1p1dA10 GLU 93 HG2 -0.03 -0.11 0.02 -0.04 2.34 2.18 1p1dA10 GLU 93 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.24 1p1dA10 ALA 94 H -0.01 0.28 -0.40 -0.55 8.40 7.72 1p1dA10 ALA 94 HA 0.00 0.09 0.48 -0.75 4.34 4.16 1p1dA10 ALA 94 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1p1dA10 ASN 95 H 0.02 0.37 -0.23 -0.55 8.53 8.15 1p1dA10 ASN 95 HA 0.03 0.05 0.50 -0.75 4.76 4.59 1p1dA10 ASN 95 HB2 0.05 0.06 0.16 -0.04 2.88 3.11 1p1dA10 ASN 95 HB3 0.05 -0.01 -0.03 -0.04 2.79 2.76 1p1dA10 ASN 95 HD21 0.05 -0.05 0.01 -0.04 7.03 7.00 1p1dA10 ASN 95 HD22 0.07 0.06 -0.24 -0.04 7.74 7.59 1p1dA10 GLN 96 H -0.03 0.53 -0.10 -0.55 8.47 8.32 1p1dA10 GLN 96 HA -0.03 0.07 0.47 -0.75 4.36 4.12 1p1dA10 GLN 96 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.10 1p1dA10 GLN 96 HB3 -0.04 0.03 0.07 -0.04 2.02 2.03 1p1dA10 GLN 96 HG2 -0.05 -0.11 0.04 -0.04 2.40 2.25 1p1dA10 GLN 96 HG3 -0.04 0.16 0.09 -0.04 2.39 2.56 1p1dA10 GLN 96 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 1p1dA10 GLN 96 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 1p1dA10 LEU 97 H -0.03 0.39 -0.27 -0.55 8.37 7.92 1p1dA10 LEU 97 HA -0.04 0.09 0.38 -0.75 4.35 4.02 1p1dA10 LEU 97 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.58 1p1dA10 LEU 97 HB3 -0.03 0.15 0.14 -0.04 1.64 1.86 1p1dA10 LEU 97 HG -0.02 0.14 0.12 -0.04 1.64 1.83 1p1dA10 LEU 97 HD13 -0.04 -0.03 -0.27 -0.04 0.93 0.54 1p1dA10 LEU 97 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1p1dA10 LEU 98 H -0.04 0.37 -0.31 -0.55 8.37 7.85 1p1dA10 LEU 98 HA -0.14 0.04 0.40 -0.75 4.35 3.90 1p1dA10 LEU 98 HB2 -0.03 0.06 0.19 -0.04 1.64 1.82 1p1dA10 LEU 98 HB3 -0.07 -0.05 -0.03 -0.04 1.64 1.45 1p1dA10 LEU 98 HG -0.02 0.17 0.10 -0.04 1.64 1.85 1p1dA10 LEU 98 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1p1dA10 LEU 98 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1p1dA10 ARG 99 H -0.05 0.54 -0.06 -0.55 8.46 8.34 1p1dA10 ARG 99 HA -0.07 0.01 0.35 -0.75 4.34 3.88 1p1dA10 ARG 99 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 1p1dA10 ARG 99 HB3 -0.02 -0.01 0.15 -0.04 1.80 1.88 1p1dA10 ARG 99 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 1p1dA10 ARG 99 HG3 -0.04 -0.01 0.10 -0.04 1.67 1.67 1p1dA10 ARG 99 HD2 -0.03 0.12 -0.10 -0.04 3.22 3.17 1p1dA10 ARG 99 HD3 -0.02 -0.05 -0.14 -0.04 3.22 2.96 1p1dA10 ASP 100 H -0.08 0.20 -1.02 -0.55 8.40 6.95 1p1dA10 ASP 100 HA -0.06 0.10 0.84 -0.75 4.63 4.76 1p1dA10 ASP 100 HB2 -0.04 0.14 0.08 -0.04 2.71 2.85 1p1dA10 ASP 100 HB3 -0.04 -0.03 0.19 -0.04 2.70 2.78 1p1dA10 SER 101 H -0.22 0.70 -0.40 -0.55 8.46 7.99 1p1dA10 SER 101 HA -0.12 0.08 0.90 -0.75 4.49 4.60 1p1dA10 SER 101 HB2 -0.21 0.09 0.32 -0.04 3.95 4.11 1p1dA10 SER 101 HB3 -0.49 -0.11 0.21 -0.04 3.93 3.50 1p1dA10 SER 102 H -0.08 0.23 -0.45 -0.55 8.46 7.61 1p1dA10 SER 102 HA 0.26 0.13 0.76 -0.75 4.49 4.88 1p1dA10 SER 102 HB2 0.28 -0.02 0.13 -0.04 3.95 4.31 1p1dA10 SER 102 HB3 0.12 0.05 -0.14 -0.04 3.93 3.92 1p1dA10 ILE 103 H 0.01 0.18 0.04 -0.55 8.25 7.92 1p1dA10 ILE 103 HA 0.03 0.15 0.51 -0.75 4.18 4.12 1p1dA10 ILE 103 HB 0.01 -0.02 0.14 -0.04 1.89 1.97 1p1dA10 ILE 103 HG12 -0.00 0.02 0.08 -0.04 1.49 1.54 1p1dA10 ILE 103 HG13 -0.00 -0.12 0.06 -0.04 1.21 1.10 1p1dA10 ILE 103 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 1p1dA10 ILE 103 HD13 -0.02 0.00 0.20 -0.04 0.88 1.02 1p1dA10 THR 104 H 0.04 0.11 -0.02 -0.55 8.28 7.87 1p1dA10 THR 104 HA 0.03 0.20 0.63 -0.75 4.39 4.50 1p1dA10 THR 104 HB 0.03 0.02 0.12 -0.04 4.32 4.45 1p1dA10 THR 104 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1p1dA10 SER 105 H 0.11 0.08 -0.90 -0.55 8.46 7.20 1p1dA10 SER 105 HA 0.16 0.02 0.28 -0.75 4.49 4.19 1p1dA10 SER 105 HB2 0.03 0.18 -0.13 -0.04 3.95 3.99 1p1dA10 SER 105 HB3 0.01 -0.03 0.26 -0.04 3.93 4.13 1p1dA10 LYS 106 H 0.16 0.05 -0.47 -0.55 8.42 7.60 1p1dA10 LYS 106 HA 0.14 0.16 0.64 -0.75 4.32 4.51 1p1dA10 LYS 106 HB2 0.04 0.06 0.06 -0.04 1.87 1.99 1p1dA10 LYS 106 HB3 0.05 0.11 -0.26 -0.04 1.79 1.65 1p1dA10 LYS 106 HG2 0.04 -0.02 -0.12 -0.04 1.46 1.31 1p1dA10 LYS 106 HG3 0.06 -0.01 -0.48 -0.04 1.46 0.98 1p1dA10 LYS 106 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 1p1dA10 LYS 106 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1p1dA10 LYS 106 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1p1dA10 LYS 106 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1p1dA10 VAL 107 H 0.13 0.34 0.28 -0.55 8.24 8.44 1p1dA10 VAL 107 HA 0.05 0.10 0.70 -0.75 4.13 4.23 1p1dA10 VAL 107 HB 0.11 -0.10 -0.00 -0.04 2.12 2.08 1p1dA10 VAL 107 HG13 -0.00 0.02 0.06 -0.04 0.97 1.01 1p1dA10 VAL 107 HG23 0.03 0.01 -0.23 -0.04 0.95 0.73 1p1dA10 THR 108 H 0.03 0.18 0.25 -0.55 8.28 8.20 1p1dA10 THR 108 HA 0.04 0.48 1.23 -0.75 4.39 5.38 1p1dA10 THR 108 HB 0.02 -0.08 0.04 -0.04 4.32 4.26 1p1dA10 THR 108 HG23 0.02 0.03 0.10 -0.04 1.22 1.32 1p1dA10 LEU 109 H 0.03 0.48 0.43 -0.55 8.37 8.76 1p1dA10 LEU 109 HA 0.02 0.27 1.18 -0.75 4.35 5.06 1p1dA10 LEU 109 HB2 0.04 -0.05 0.00 -0.04 1.64 1.59 1p1dA10 LEU 109 HB3 0.03 0.01 0.04 -0.04 1.64 1.67 1p1dA10 LEU 109 HG 0.03 0.10 -0.20 -0.04 1.64 1.53 1p1dA10 LEU 109 HD13 0.05 0.01 -0.39 -0.04 0.93 0.56 1p1dA10 LEU 109 HD23 0.04 0.00 -0.11 -0.04 0.89 0.79 1p1dA10 GLU 110 H 0.01 0.52 0.34 -0.55 8.60 8.93 1p1dA10 GLU 110 HA -0.01 0.33 1.12 -0.75 4.29 4.97 1p1dA10 GLU 110 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 1p1dA10 GLU 110 HB3 -0.02 -0.01 0.08 -0.04 1.99 1.99 1p1dA10 GLU 110 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 1p1dA10 GLU 110 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.24 1p1dA10 ILE 111 H -0.04 0.52 0.25 -0.55 8.25 8.43 1p1dA10 ILE 111 HA -0.04 0.16 1.05 -0.75 4.18 4.60 1p1dA10 ILE 111 HB 0.03 0.10 -0.04 -0.04 1.89 1.94 1p1dA10 ILE 111 HG12 0.03 0.03 -0.06 -0.04 1.49 1.45 1p1dA10 ILE 111 HG13 -0.12 -0.04 -0.17 -0.04 1.21 0.84 1p1dA10 ILE 111 HG23 0.05 -0.04 -0.45 -0.04 0.93 0.45 1p1dA10 ILE 111 HD13 0.29 0.00 -0.14 -0.04 0.88 0.99 1p1dA10 GLU 112 H -0.10 0.35 0.27 -0.55 8.60 8.57 1p1dA10 GLU 112 HA -0.49 0.33 1.15 -0.75 4.29 4.52 1p1dA10 GLU 112 HB2 -0.11 -0.04 -0.10 -0.04 2.09 1.79 1p1dA10 GLU 112 HB3 -0.07 0.00 0.08 -0.04 1.99 1.96 1p1dA10 GLU 112 HG2 -0.08 -0.02 -0.05 -0.04 2.34 2.15 1p1dA10 GLU 112 HG3 -0.14 0.02 -0.12 -0.04 2.34 2.06 1p1dA10 PHE 113 H -0.46 0.83 0.42 -0.55 8.34 8.58 1p1dA10 PHE 113 HA 0.01 0.11 0.56 -0.75 4.62 4.55 1p1dA10 PHE 113 HB2 0.01 0.03 0.02 -0.04 3.15 3.16 1p1dA10 PHE 113 HB3 0.01 0.11 -0.01 -0.04 3.06 3.12 1p1dA10 PHE 113 HD2 0.01 -0.01 -0.42 -0.04 7.28 6.82 1p1dA10 PHE 113 HE2 0.01 -0.03 -0.21 -0.04 7.38 7.11 1p1dA10 PHE 113 HZ 0.02 -0.11 -0.14 -0.04 7.32 7.05 1p1dA10 ASP 114 H 0.20 0.21 0.10 -0.55 8.40 8.36 1p1dA10 ASP 114 HA 0.13 0.00 0.77 -0.75 4.63 4.78 1p1dA10 ASP 114 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 1p1dA10 ASP 114 HB3 0.03 0.09 -0.08 -0.04 2.70 2.69 1p1dA10 VAL 115 H 0.11 0.09 0.00 -0.55 8.24 7.90 1p1dA10 VAL 115 HA -0.01 -0.00 0.40 -0.75 4.13 3.77 1p1dA10 VAL 115 HB -0.06 0.10 -0.11 -0.04 2.12 2.00 1p1dA10 VAL 115 HG13 0.04 -0.04 -0.03 -0.04 0.97 0.90 1p1dA10 VAL 115 HG23 0.01 -0.01 0.09 -0.04 0.95 0.99 1p1dA10 ALA 116 H -0.07 0.14 0.03 -0.55 8.40 7.96 1p1dA10 ALA 116 HA -0.03 0.16 0.44 -0.75 4.34 4.15 1p1dA10 ALA 116 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.25 1p1dA10 GLU 117 H -0.03 0.21 0.17 -0.55 8.60 8.41 1p1dA10 GLU 117 HA -0.04 0.23 0.91 -0.75 4.29 4.64 1p1dA10 GLU 117 HB2 -0.05 -0.13 -0.04 -0.04 2.09 1.83 1p1dA10 GLU 117 HB3 -0.03 0.13 -0.02 -0.04 1.99 2.02 1p1dA10 GLU 117 HG2 -0.03 -0.07 0.07 -0.04 2.34 2.26 1p1dA10 GLU 117 HG3 -0.03 0.06 0.23 -0.04 2.34 2.56 1p1dA10 SER 118 H -0.00 -0.01 -0.03 -0.55 8.46 7.88 1p1dA10 SER 118 HA 0.02 0.01 0.36 -0.75 4.49 4.13 1p1dA10 SER 118 HB2 -0.00 0.03 -0.39 -0.04 3.95 3.55 1p1dA10 SER 118 HB3 0.01 0.03 0.43 -0.04 3.93 4.36 1p1dA10 VAL 119 H 0.06 0.07 0.18 -0.55 8.24 8.00 1p1dA10 VAL 119 HA 0.09 -0.02 0.86 -0.75 4.13 4.31 1p1dA10 VAL 119 HB 0.22 0.19 0.08 -0.04 2.12 2.56 1p1dA10 VAL 119 HG13 -0.09 -0.00 -0.10 -0.04 0.97 0.74 1p1dA10 VAL 119 HG23 0.24 -0.00 0.03 -0.04 0.95 1.18 1p1dA10 ILE 120 H 0.22 0.32 0.17 -0.55 8.25 8.41 1p1dA10 ILE 120 HA 0.06 0.26 1.03 -0.75 4.18 4.77 1p1dA10 ILE 120 HB -0.04 0.06 0.06 -0.04 1.89 1.93 1p1dA10 ILE 120 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 1p1dA10 ILE 120 HG13 0.11 -0.07 0.20 -0.04 1.21 1.42 1p1dA10 ILE 120 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1p1dA10 ILE 120 HD13 -0.38 -0.01 0.04 -0.04 0.88 0.50 1p1dA10 PRO 121 HA -0.22 0.05 0.74 -0.51 4.44 4.51 1p1dA10 PRO 121 HB2 -0.65 -0.10 0.05 -0.04 2.28 1.54 1p1dA10 PRO 121 HB3 -2.46 0.01 0.05 -0.04 2.02 -0.42 1p1dA10 PRO 121 HG2 -0.26 0.04 0.01 -0.04 2.03 1.78 1p1dA10 PRO 121 HG3 -0.39 0.06 0.03 -0.04 2.03 1.69 1p1dA10 PRO 121 HD2 -0.07 0.12 0.23 -0.04 3.68 3.92 1p1dA10 PRO 121 HD3 0.05 0.26 -0.05 -0.04 3.65 3.88 1p1dA10 SER 122 H -0.17 -0.04 0.11 -0.55 8.46 7.82 1p1dA10 SER 122 HA -0.09 0.09 0.45 -0.75 4.49 4.19 1p1dA10 SER 122 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1p1dA10 SER 122 HB3 -0.04 -0.02 0.21 -0.04 3.93 4.04 1p1dA10 SER 123 H -0.14 -0.03 0.09 -0.55 8.46 7.83 1p1dA10 SER 123 HA -0.05 -0.04 0.47 -0.75 4.49 4.11 1p1dA10 SER 123 HB2 -0.02 0.10 0.20 -0.04 3.95 4.19 1p1dA10 SER 123 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 1p1dA10 GLY 124 H 0.01 0.33 0.26 -0.55 8.43 8.49 1p1dA10 GLY 124 HA2 0.03 -0.06 0.27 -0.51 4.01 3.74 1p1dA10 GLY 124 HA3 0.02 0.27 0.70 -0.51 4.01 4.49 1p1dA10 THR 125 H 0.05 0.28 -0.94 -0.55 8.28 7.12 1p1dA10 THR 125 HA 0.09 0.36 0.95 -0.75 4.39 5.04 1p1dA10 THR 125 HB 0.21 0.01 0.04 -0.04 4.32 4.53 1p1dA10 THR 125 HG23 0.12 0.00 -0.11 -0.04 1.22 1.19 1p1dA10 PHE 126 H 0.20 0.64 0.09 -0.55 8.34 8.72 1p1dA10 PHE 126 HA 0.14 0.13 0.95 -0.75 4.62 5.08 1p1dA10 PHE 126 HB2 0.04 -0.11 -0.10 -0.04 3.15 2.93 1p1dA10 PHE 126 HB3 0.03 -0.03 -0.01 -0.04 3.06 3.01 1p1dA10 PHE 126 HD2 0.05 0.02 -0.14 -0.04 7.28 7.18 1p1dA10 PHE 126 HE2 0.02 0.02 -0.16 -0.04 7.38 7.22 1p1dA10 PHE 126 HZ 0.01 0.07 -0.06 -0.04 7.32 7.29 1p1dA10 HIS 127 H 0.65 0.50 0.11 -0.55 8.41 9.12 1p1dA10 HIS 127 HA 0.06 0.32 0.77 -0.75 4.63 5.02 1p1dA10 HIS 127 HB2 0.10 0.06 0.12 -0.04 3.26 3.50 1p1dA10 HIS 127 HB3 0.05 -0.07 -0.11 -0.04 3.20 3.02 1p1dA10 HIS 127 HD2 0.03 0.01 -0.11 -0.04 6.97 6.85 1p1dA10 HIS 127 HE1 0.04 0.00 -0.18 -0.04 7.75 7.57 1p1dA10 VAL 128 H 0.02 0.23 0.05 -0.55 8.24 7.99 1p1dA10 VAL 128 HA -0.03 0.16 0.91 -0.75 4.13 4.42 1p1dA10 VAL 128 HB -0.06 -0.16 0.26 -0.04 2.12 2.12 1p1dA10 VAL 128 HG13 -0.08 0.03 -0.15 -0.04 0.97 0.73 1p1dA10 VAL 128 HG23 -0.25 0.09 -0.22 -0.04 0.95 0.53 1p1dA10 LYS 129 H 0.04 0.23 -0.00 -0.55 8.42 8.14 1p1dA10 LYS 129 HA 0.02 0.02 0.57 -0.75 4.32 4.18 1p1dA10 LYS 129 HB2 0.04 0.28 0.27 -0.04 1.87 2.41 1p1dA10 LYS 129 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1p1dA10 LYS 129 HG2 0.05 -0.12 -0.08 -0.04 1.46 1.27 1p1dA10 LYS 129 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.44 1p1dA10 LYS 129 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 1p1dA10 LYS 129 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 1p1dA10 LYS 129 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1p1dA10 LYS 129 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1p1dA10 LEU 130 H 0.00 0.50 0.29 -0.55 8.37 8.62 1p1dA10 LEU 130 HA -0.01 0.31 0.91 -0.75 4.35 4.80 1p1dA10 LEU 130 HB2 -0.02 -0.03 -0.11 -0.04 1.64 1.44 1p1dA10 LEU 130 HB3 -0.02 -0.01 -0.21 -0.04 1.64 1.35 1p1dA10 LEU 130 HG -0.01 0.31 0.19 -0.04 1.64 2.08 1p1dA10 LEU 130 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.70 1p1dA10 LEU 130 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1p1dA10 PRO 131 HA -0.00 0.13 0.51 -0.51 4.44 4.57 1p1dA10 PRO 131 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 1p1dA10 PRO 131 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 1p1dA10 PRO 131 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1p1dA10 PRO 131 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 1p1dA10 PRO 131 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 1p1dA10 PRO 131 HD3 -0.01 0.29 0.22 -0.04 3.65 4.11 1p1dA10 LYS 132 H 0.00 0.31 -0.51 -0.55 8.42 7.67 1p1dA10 LYS 132 HA -0.00 0.09 0.89 -0.75 4.32 4.55 1p1dA10 LYS 132 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.86 1p1dA10 LYS 132 HB3 -0.00 -0.27 0.24 -0.04 1.79 1.72 1p1dA10 LYS 132 HG2 -0.01 0.17 -0.10 -0.04 1.46 1.47 1p1dA10 LYS 132 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.41 1p1dA10 LYS 132 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.60 1p1dA10 LYS 132 HD3 -0.01 0.15 -0.01 -0.04 1.68 1.76 1p1dA10 LYS 132 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1p1dA10 LYS 132 HE3 -0.00 -0.15 0.14 -0.04 2.99 2.94 1p1dA10 LYS 133 H 0.01 0.07 0.08 -0.55 8.42 8.03 1p1dA10 LYS 133 HA 0.04 0.16 0.41 -0.75 4.32 4.18 1p1dA10 LYS 133 HB2 0.02 -0.09 0.09 -0.04 1.87 1.85 1p1dA10 LYS 133 HB3 0.04 -0.09 0.21 -0.04 1.79 1.90 1p1dA10 LYS 133 HG2 0.01 0.05 -0.02 -0.04 1.46 1.45 1p1dA10 LYS 133 HG3 0.01 0.03 0.10 -0.04 1.46 1.55 1p1dA10 LYS 133 HD2 0.01 0.15 0.07 -0.04 1.69 1.88 1p1dA10 LYS 133 HD3 0.01 -0.09 0.08 -0.04 1.68 1.64 1p1dA10 LYS 133 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1p1dA10 LYS 133 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1p1dA10 HIS 134 H 0.12 0.03 0.16 -0.55 8.41 8.16 1p1dA10 HIS 134 HA -0.00 0.31 0.74 -0.75 4.63 4.92 1p1dA10 HIS 134 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.31 1p1dA10 HIS 134 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.14 1p1dA10 HIS 134 HD2 -0.00 -0.03 -0.05 -0.04 6.97 6.84 1p1dA10 HIS 134 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 1p1dA10 SER 135 H 0.07 -0.10 0.08 -0.55 8.46 7.97 1p1dA10 SER 135 HA -0.00 0.11 0.27 -0.75 4.49 4.11 1p1dA10 SER 135 HB2 0.02 0.11 -0.41 -0.04 3.95 3.63 1p1dA10 SER 135 HB3 0.03 -0.05 0.13 -0.04 3.93 4.00 1p1dA10 VAL 136 H 0.02 -0.00 0.13 -0.55 8.24 7.84 1p1dA10 VAL 136 HA 0.01 0.21 0.88 -0.75 4.13 4.48 1p1dA10 VAL 136 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1p1dA10 VAL 136 HG13 0.00 0.04 0.04 -0.04 0.97 1.01 1p1dA10 VAL 136 HG23 0.02 -0.03 0.01 -0.04 0.95 0.90 1p1dA10 GLU 137 H 0.00 0.28 0.26 -0.55 8.60 8.61 1p1dA10 GLU 137 HA 0.00 -0.05 0.39 -0.75 4.29 3.88 1p1dA10 GLU 137 HB2 0.00 0.03 0.21 -0.04 2.09 2.29 1p1dA10 GLU 137 HB3 0.01 0.11 0.12 -0.04 1.99 2.19 1p1dA10 GLU 137 HG2 0.01 -0.09 -0.12 -0.04 2.34 2.09 1p1dA10 GLU 137 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1p1dA10 LEU 138 H 0.00 -0.02 0.16 -0.55 8.37 7.97 1p1dA10 LEU 138 HA 0.01 0.18 0.77 -0.75 4.35 4.55 1p1dA10 LEU 138 HB2 -0.00 0.00 0.07 -0.04 1.64 1.66 1p1dA10 LEU 138 HB3 0.00 -0.06 -0.06 -0.04 1.64 1.49 1p1dA10 LEU 138 HG 0.00 0.24 0.06 -0.04 1.64 1.90 1p1dA10 LEU 138 HD13 -0.00 0.06 -0.04 -0.04 0.93 0.90 1p1dA10 LEU 138 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86 1p1dA10 GLY 139 H -0.00 0.08 0.18 -0.55 8.43 8.14 1p1dA10 GLY 139 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 1p1dA10 GLY 139 HA3 -0.00 0.16 0.71 -0.51 4.01 4.37 1p1dA10 ILE 140 H -0.01 0.10 0.14 -0.55 8.25 7.93 1p1dA10 ILE 140 HA -0.03 0.38 1.05 -0.75 4.18 4.82 1p1dA10 ILE 140 HB -0.01 -0.02 0.04 -0.04 1.89 1.86 1p1dA10 ILE 140 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.39 1p1dA10 ILE 140 HG13 -0.00 0.00 -0.64 -0.04 1.21 0.52 1p1dA10 ILE 140 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.73 1p1dA10 ILE 140 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 1p1dA10 THR 141 H -0.03 0.57 0.35 -0.55 8.28 8.62 1p1dA10 THR 141 HA -0.02 0.19 0.99 -0.75 4.39 4.80 1p1dA10 THR 141 HB -0.02 -0.15 -0.01 -0.04 4.32 4.09 1p1dA10 THR 141 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.10 1p1dA10 ILE 142 H -0.01 0.17 0.18 -0.55 8.25 8.04 1p1dA10 ILE 142 HA -0.02 0.34 1.13 -0.75 4.18 4.88 1p1dA10 ILE 142 HB -0.01 -0.03 -0.01 -0.04 1.89 1.79 1p1dA10 ILE 142 HG12 -0.02 0.05 -0.21 -0.04 1.49 1.27 1p1dA10 ILE 142 HG13 -0.01 -0.05 -0.13 -0.04 1.21 0.97 1p1dA10 ILE 142 HG23 -0.01 0.05 0.09 -0.04 0.93 1.02 1p1dA10 ILE 142 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1p1dA10 SER 143 H -0.01 0.59 0.35 -0.55 8.46 8.84 1p1dA10 SER 143 HA -0.01 0.03 0.49 -0.75 4.49 4.24 1p1dA10 SER 143 HB2 -0.01 -0.01 -0.46 -0.04 3.95 3.43 1p1dA10 SER 143 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.84 1p1dA10 SER 144 H -0.01 0.17 0.13 -0.55 8.46 8.21 1p1dA10 SER 144 HA -0.01 0.37 0.97 -0.75 4.49 5.07 1p1dA10 SER 144 HB2 -0.01 -0.12 0.04 -0.04 3.95 3.82 1p1dA10 SER 144 HB3 -0.00 -0.04 -0.00 -0.04 3.93 3.84 1p1dA10 PRO 145 HA -0.00 0.14 0.37 -0.51 4.44 4.44 1p1dA10 PRO 145 HB2 -0.00 -0.00 -0.07 -0.04 2.28 2.16 1p1dA10 PRO 145 HB3 -0.00 0.08 0.02 -0.04 2.02 2.09 1p1dA10 PRO 145 HG2 -0.00 -0.18 0.12 -0.04 2.03 1.92 1p1dA10 PRO 145 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 1p1dA10 PRO 145 HD2 -0.00 0.22 0.20 -0.04 3.68 4.05 1p1dA10 PRO 145 HD3 -0.00 0.21 -0.01 -0.04 3.65 3.80 1p1dA10 SER 146 H -0.00 0.11 -0.08 -0.55 8.46 7.95 1p1dA10 SER 146 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 1p1dA10 SER 146 HB2 -0.00 0.26 0.15 -0.04 3.95 4.32 1p1dA10 SER 146 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.00 1p1dA10 SER 147 H -0.00 0.05 -0.09 -0.55 8.46 7.87 1p1dA10 SER 147 HA -0.00 0.27 0.69 -0.75 4.49 4.70 1p1dA10 SER 147 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.81 1p1dA10 SER 147 HB3 0.00 0.01 0.06 -0.04 3.93 3.95 1p1dA10 ARG 148 H -0.00 0.06 -0.57 -0.55 8.46 7.40 1p1dA10 ARG 148 HA -0.00 0.01 0.25 -0.75 4.34 3.84 1p1dA10 ARG 148 HB2 -0.00 0.15 0.25 -0.04 1.90 2.26 1p1dA10 ARG 148 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.83 1p1dA10 ARG 148 HG2 -0.00 -0.01 -0.58 -0.04 1.67 1.04 1p1dA10 ARG 148 HG3 -0.00 0.00 -0.08 -0.04 1.67 1.55 1p1dA10 ARG 148 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1p1dA10 ARG 148 HD3 -0.00 0.07 -0.11 -0.04 3.22 3.14 1p1dA10 LYS 149 H -0.00 0.05 -0.03 -0.55 8.42 7.88 1p1dA10 LYS 149 HA -0.00 0.33 0.94 -0.75 4.32 4.83 1p1dA10 LYS 149 HB2 -0.00 -0.19 0.11 -0.04 1.87 1.74 1p1dA10 LYS 149 HB3 -0.00 0.05 0.08 -0.04 1.79 1.87 1p1dA10 LYS 149 HG2 0.00 0.09 -0.10 -0.04 1.46 1.41 1p1dA10 LYS 149 HG3 -0.00 0.14 -0.94 -0.04 1.46 0.62 1p1dA10 LYS 149 HD2 -0.00 -0.26 -0.11 -0.04 1.69 1.28 1p1dA10 LYS 149 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1p1dA10 LYS 149 HE2 0.00 0.12 -0.03 -0.04 2.99 3.04 1p1dA10 LYS 149 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1p1dA10 PRO 150 HA -0.00 0.05 0.32 -0.51 4.44 4.31 1p1dA10 PRO 150 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.31 1p1dA10 PRO 150 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1p1dA10 PRO 150 HG2 0.00 0.06 0.09 -0.04 2.03 2.13 1p1dA10 PRO 150 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1p1dA10 PRO 150 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1p1dA10 PRO 150 HD3 -0.00 0.23 0.20 -0.04 3.65 4.04 1p1dA10 GLY 151 H -0.00 -0.06 -0.42 -0.55 8.43 7.40 1p1dA10 GLY 151 HA2 -0.00 0.18 0.59 -0.51 4.01 4.27 1p1dA10 GLY 151 HA3 -0.00 0.00 0.23 -0.51 4.01 3.72 1p1dA10 ASP 152 H -0.00 -0.11 -0.14 -0.55 8.40 7.60 1p1dA10 ASP 152 HA -0.00 -0.16 0.42 -0.75 4.63 4.13 1p1dA10 ASP 152 HB2 -0.00 0.10 -0.18 -0.04 2.71 2.58 1p1dA10 ASP 152 HB3 -0.00 0.10 0.30 -0.04 2.70 3.05 1p1dA10 PRO 153 HA -0.01 0.11 0.33 -0.51 4.44 4.36 1p1dA10 PRO 153 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.23 1p1dA10 PRO 153 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 1p1dA10 PRO 153 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1p1dA10 PRO 153 HG3 -0.00 0.07 0.03 -0.04 2.03 2.08 1p1dA10 PRO 153 HD2 -0.00 -0.04 0.19 -0.04 3.68 3.79 1p1dA10 PRO 153 HD3 -0.00 0.01 0.13 -0.04 3.65 3.74 1p1dA10 LEU 154 H -0.01 0.86 0.38 -0.55 8.37 9.05 1p1dA10 LEU 154 HA -0.01 0.16 0.92 -0.75 4.35 4.66 1p1dA10 LEU 154 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.66 1p1dA10 LEU 154 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 1p1dA10 LEU 154 HG -0.02 -0.08 -0.08 -0.04 1.64 1.42 1p1dA10 LEU 154 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.95 1p1dA10 LEU 154 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 1p1dA10 VAL 155 H -0.01 0.22 0.38 -0.55 8.24 8.28 1p1dA10 VAL 155 HA -0.01 0.06 0.72 -0.75 4.13 4.15 1p1dA10 VAL 155 HB -0.01 0.00 -0.18 -0.04 2.12 1.89 1p1dA10 VAL 155 HG13 -0.01 0.06 0.03 -0.04 0.97 1.01 1p1dA10 VAL 155 HG23 -0.00 0.03 -0.32 -0.04 0.95 0.61 1p1dA10 ILE 156 H -0.01 0.16 0.19 -0.55 8.25 8.03 1p1dA10 ILE 156 HA -0.02 0.33 1.05 -0.75 4.18 4.79 1p1dA10 ILE 156 HB -0.02 0.03 0.10 -0.04 1.89 1.95 1p1dA10 ILE 156 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.37 1p1dA10 ILE 156 HG13 -0.02 -0.14 -0.24 -0.04 1.21 0.77 1p1dA10 ILE 156 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1p1dA10 ILE 156 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1p1dA10 SER 157 H -0.02 0.46 0.09 -0.55 8.46 8.44 1p1dA10 SER 157 HA -0.02 0.24 0.79 -0.75 4.49 4.75 1p1dA10 SER 157 HB2 -0.01 -0.00 -0.47 -0.04 3.95 3.43 1p1dA10 SER 157 HB3 -0.02 -0.02 -0.15 -0.04 3.93 3.71 1p1dA10 ASP 158 H -0.03 0.09 0.15 -0.55 8.40 8.06 1p1dA10 ASP 158 HA -0.05 0.11 0.49 -0.75 4.63 4.43 1p1dA10 ASP 158 HB2 -0.02 0.01 -0.46 -0.04 2.71 2.20 1p1dA10 ASP 158 HB3 -0.03 -0.06 -0.20 -0.04 2.70 2.38 1p1dA10 ILE 159 H -0.09 0.24 0.17 -0.55 8.25 8.01 1p1dA10 ILE 159 HA -0.08 0.35 1.05 -0.75 4.18 4.74 1p1dA10 ILE 159 HB -0.54 0.02 -0.09 -0.04 1.89 1.23 1p1dA10 ILE 159 HG12 -0.11 -0.04 -0.53 -0.04 1.49 0.76 1p1dA10 ILE 159 HG13 -0.18 -0.03 -0.11 -0.04 1.21 0.84 1p1dA10 ILE 159 HG23 -0.10 0.01 0.01 -0.04 0.93 0.81 1p1dA10 ILE 159 HD13 -0.20 0.02 -0.12 -0.04 0.88 0.55 1p1dA10 LYS 160 H -0.03 0.26 0.28 -0.55 8.42 8.38 1p1dA10 LYS 160 HA -0.01 0.12 1.02 -0.75 4.32 4.69 1p1dA10 LYS 160 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.83 1p1dA10 LYS 160 HB3 0.01 0.20 0.43 -0.04 1.79 2.38 1p1dA10 LYS 160 HG2 0.03 0.13 -0.04 -0.04 1.46 1.53 1p1dA10 LYS 160 HG3 0.04 -0.12 0.13 -0.04 1.46 1.47 1p1dA10 LYS 160 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1p1dA10 LYS 160 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.52 1p1dA10 LYS 160 HE2 0.03 0.01 0.06 -0.04 2.99 3.05 1p1dA10 LYS 160 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 1p1dA10 LYS 161 H 0.06 0.10 0.19 -0.55 8.42 8.22 1p1dA10 LYS 161 HA 0.19 0.11 0.53 -0.75 4.32 4.39 1p1dA10 LYS 161 HB2 0.09 -0.01 0.20 -0.04 1.87 2.10 1p1dA10 LYS 161 HB3 0.12 -0.01 0.07 -0.04 1.79 1.94 1p1dA10 LYS 161 HG2 0.11 0.20 0.06 -0.04 1.46 1.80 1p1dA10 LYS 161 HG3 0.21 -0.03 0.01 -0.04 1.46 1.61 1p1dA10 LYS 161 HD2 0.21 -0.06 -0.09 -0.04 1.69 1.71 1p1dA10 LYS 161 HD3 0.10 0.01 0.06 -0.04 1.68 1.81 1p1dA10 LYS 161 HE2 0.12 0.04 0.01 -0.04 2.99 3.12 1p1dA10 LYS 161 HE3 0.32 -0.01 -0.08 -0.04 2.99 3.19 1p1dA10 GLY 162 H 0.22 0.14 0.04 -0.55 8.43 8.28 1p1dA10 GLY 162 HA2 0.18 0.01 0.34 -0.51 4.01 4.04 1p1dA10 GLY 162 HA3 0.10 0.17 0.72 -0.51 4.01 4.48 1p1dA10 SER 163 H 0.05 0.35 -0.42 -0.55 8.46 7.90 1p1dA10 SER 163 HA 0.00 0.22 0.46 -0.75 4.49 4.43 1p1dA10 SER 163 HB2 0.03 0.27 0.14 -0.04 3.95 4.35 1p1dA10 SER 163 HB3 0.02 -0.26 0.01 -0.04 3.93 3.66 1p1dA10 VAL 164 H -0.01 0.24 0.19 -0.55 8.24 8.11 1p1dA10 VAL 164 HA -0.06 0.11 0.42 -0.75 4.13 3.84 1p1dA10 VAL 164 HB -0.04 0.00 0.05 -0.04 2.12 2.10 1p1dA10 VAL 164 HG13 -0.05 0.03 0.05 -0.04 0.97 0.96 1p1dA10 VAL 164 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 1p1dA10 ALA 165 H 0.01 0.08 -0.21 -0.55 8.40 7.73 1p1dA10 ALA 165 HA 0.00 0.11 0.30 -0.75 4.34 4.00 1p1dA10 ALA 165 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 1p1dA10 HIS 166 H 0.11 0.20 -0.21 -0.55 8.41 7.97 1p1dA10 HIS 166 HA -0.01 0.14 0.60 -0.75 4.63 4.61 1p1dA10 HIS 166 HB2 0.01 -0.02 0.01 -0.04 3.26 3.22 1p1dA10 HIS 166 HB3 0.03 0.08 -0.06 -0.04 3.20 3.21 1p1dA10 HIS 166 HD2 0.05 -0.03 -0.21 -0.04 6.97 6.73 1p1dA10 HIS 166 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.61 1p1dA10 ARG 167 H 0.02 0.30 -0.29 -0.55 8.46 7.94 1p1dA10 ARG 167 HA -0.06 0.02 0.26 -0.75 4.34 3.80 1p1dA10 ARG 167 HB2 -0.08 0.27 0.08 -0.04 1.90 2.12 1p1dA10 ARG 167 HB3 -0.15 0.01 -0.17 -0.04 1.80 1.45 1p1dA10 ARG 167 HG2 -0.47 0.10 -0.15 -0.04 1.67 1.11 1p1dA10 ARG 167 HG3 -0.35 -0.06 -0.12 -0.04 1.67 1.10 1p1dA10 ARG 167 HD2 0.16 -0.04 -0.11 -0.04 3.22 3.18 1p1dA10 ARG 167 HD3 0.15 -0.04 -0.13 -0.04 3.22 3.17 1p1dA10 THR 168 H -0.05 0.43 -0.65 -0.55 8.28 7.45 1p1dA10 THR 168 HA -0.06 -0.13 0.23 -0.75 4.39 3.68 1p1dA10 THR 168 HB -0.04 0.20 -0.01 -0.04 4.32 4.42 1p1dA10 THR 168 HG23 -0.06 -0.04 -0.02 -0.04 1.22 1.06 1p1dA10 GLY 169 H -0.12 0.54 -0.72 -0.55 8.43 7.58 1p1dA10 GLY 169 HA2 -0.13 0.04 0.18 -0.51 4.01 3.60 1p1dA10 GLY 169 HA3 -0.07 0.16 0.31 -0.51 4.01 3.91 1p1dA10 THR 170 H -0.08 -0.07 -0.31 -0.55 8.28 7.26 1p1dA10 THR 170 HA -0.14 0.21 0.74 -0.75 4.39 4.45 1p1dA10 THR 170 HB -0.36 -0.03 -0.19 -0.04 4.32 3.70 1p1dA10 THR 170 HG23 -1.24 0.01 -0.11 -0.04 1.22 -0.16 1p1dA10 LEU 171 H -0.05 0.03 0.03 -0.55 8.37 7.83 1p1dA10 LEU 171 HA -0.04 0.03 0.39 -0.75 4.35 3.97 1p1dA10 LEU 171 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 1p1dA10 LEU 171 HB3 0.08 0.07 0.12 -0.04 1.64 1.88 1p1dA10 LEU 171 HG 0.01 -0.01 -0.34 -0.04 1.64 1.27 1p1dA10 LEU 171 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.78 1p1dA10 LEU 171 HD23 0.03 -0.03 -0.22 -0.04 0.89 0.63 1p1dA10 GLU 172 H -0.01 0.25 0.30 -0.55 8.60 8.59 1p1dA10 GLU 172 HA 0.07 0.20 0.78 -0.75 4.29 4.58 1p1dA10 GLU 172 HB2 0.05 0.15 -0.14 -0.04 2.09 2.10 1p1dA10 GLU 172 HB3 0.03 -0.08 -0.09 -0.04 1.99 1.80 1p1dA10 GLU 172 HG2 0.05 -0.16 0.01 -0.04 2.34 2.19 1p1dA10 GLU 172 HG3 0.08 0.06 -0.10 -0.04 2.34 2.34 1p1dA10 LEU 173 H -0.00 0.21 -0.02 -0.55 8.37 8.01 1p1dA10 LEU 173 HA -0.02 0.07 0.51 -0.75 4.35 4.16 1p1dA10 LEU 173 HB2 -0.02 0.14 -0.05 -0.04 1.64 1.66 1p1dA10 LEU 173 HB3 -0.04 -0.10 -0.20 -0.04 1.64 1.26 1p1dA10 LEU 173 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 1p1dA10 LEU 173 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1p1dA10 LEU 173 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.76 1p1dA10 GLY 174 H 0.00 0.24 -0.57 -0.55 8.43 7.56 1p1dA10 GLY 174 HA2 0.00 0.16 0.44 -0.51 4.01 4.11 1p1dA10 GLY 174 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1p1dA10 ASP 175 H 0.00 0.06 0.18 -0.55 8.40 8.10 1p1dA10 ASP 175 HA 0.02 0.28 0.95 -0.75 4.63 5.13 1p1dA10 ASP 175 HB2 -0.01 0.01 0.09 -0.04 2.71 2.77 1p1dA10 ASP 175 HB3 0.01 -0.11 0.11 -0.04 2.70 2.66 1p1dA10 LYS 176 H 0.01 0.12 0.22 -0.55 8.42 8.22 1p1dA10 LYS 176 HA -0.00 0.39 1.11 -0.75 4.32 5.07 1p1dA10 LYS 176 HB2 0.01 -0.09 0.29 -0.04 1.87 2.04 1p1dA10 LYS 176 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 1p1dA10 LYS 176 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 1p1dA10 LYS 176 HG3 0.01 -0.00 0.00 -0.04 1.46 1.42 1p1dA10 LYS 176 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1p1dA10 LYS 176 HD3 0.00 0.20 -0.08 -0.04 1.68 1.76 1p1dA10 LYS 176 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1p1dA10 LYS 176 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1p1dA10 LEU 177 H -0.01 0.71 0.15 -0.55 8.37 8.67 1p1dA10 LEU 177 HA -0.03 0.21 0.64 -0.75 4.35 4.42 1p1dA10 LEU 177 HB2 -0.02 0.00 -0.22 -0.04 1.64 1.36 1p1dA10 LEU 177 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.45 1p1dA10 LEU 177 HG -0.03 -0.03 -0.20 -0.04 1.64 1.33 1p1dA10 LEU 177 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1p1dA10 LEU 177 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1p1dA10 LEU 178 H -0.04 0.65 0.46 -0.55 8.37 8.90 1p1dA10 LEU 178 HA -0.02 0.14 0.73 -0.75 4.35 4.45 1p1dA10 LEU 178 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.63 1p1dA10 LEU 178 HB3 -0.01 0.06 -0.23 -0.04 1.64 1.42 1p1dA10 LEU 178 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 1p1dA10 LEU 178 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.77 1p1dA10 LEU 178 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.62 1p1dA10 ALA 179 H -0.05 0.24 0.34 -0.55 8.40 8.38 1p1dA10 ALA 179 HA -0.03 -0.14 0.67 -0.75 4.34 4.09 1p1dA10 ALA 179 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 1p1dA10 ILE 180 H -0.02 0.90 0.20 -0.55 8.25 8.77 1p1dA10 ILE 180 HA -0.03 0.38 1.03 -0.75 4.18 4.80 1p1dA10 ILE 180 HB -0.01 -0.07 0.07 -0.04 1.89 1.83 1p1dA10 ILE 180 HG12 -0.02 -0.17 -0.48 -0.04 1.49 0.78 1p1dA10 ILE 180 HG13 -0.02 0.03 -0.14 -0.04 1.21 1.04 1p1dA10 ILE 180 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 1p1dA10 ILE 180 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.72 1p1dA10 ASP 181 H 0.00 0.70 0.31 -0.55 8.40 8.87 1p1dA10 ASP 181 HA 0.04 0.04 0.43 -0.75 4.63 4.38 1p1dA10 ASP 181 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 1p1dA10 ASP 181 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1p1dA10 ASN 182 H 0.01 0.11 0.48 -0.55 8.53 8.58 1p1dA10 ASN 182 HA 0.02 0.20 0.92 -0.75 4.76 5.15 1p1dA10 ASN 182 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1p1dA10 ASN 182 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 1p1dA10 ASN 182 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1p1dA10 ASN 182 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 1p1dA10 ILE 183 H 0.00 0.50 0.34 -0.55 8.25 8.55 1p1dA10 ILE 183 HA 0.00 0.19 0.83 -0.75 4.18 4.44 1p1dA10 ILE 183 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 1p1dA10 ILE 183 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.42 1p1dA10 ILE 183 HG13 -0.00 -0.00 0.00 -0.04 1.21 1.16 1p1dA10 ILE 183 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1p1dA10 ILE 183 HD13 0.00 0.04 -0.09 -0.04 0.88 0.79 1p1dA10 ARG 184 H -0.00 0.24 0.15 -0.55 8.46 8.29 1p1dA10 ARG 184 HA -0.01 0.09 1.10 -0.75 4.34 4.76 1p1dA10 ARG 184 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 1p1dA10 ARG 184 HB3 -0.00 -0.08 0.05 -0.04 1.80 1.73 1p1dA10 ARG 184 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1p1dA10 ARG 184 HG3 0.01 0.06 -0.45 -0.04 1.67 1.25 1p1dA10 ARG 184 HD2 0.01 0.06 -0.09 -0.04 3.22 3.16 1p1dA10 ARG 184 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 1p1dA10 LEU 185 H -0.01 0.39 -0.10 -0.55 8.37 8.09 1p1dA10 LEU 185 HA -0.01 0.06 0.42 -0.75 4.35 4.07 1p1dA10 LEU 185 HB2 -0.01 -0.06 -0.20 -0.04 1.64 1.32 1p1dA10 LEU 185 HB3 -0.01 0.20 -0.07 -0.04 1.64 1.72 1p1dA10 LEU 185 HG -0.01 0.02 -0.17 -0.04 1.64 1.43 1p1dA10 LEU 185 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 1p1dA10 LEU 185 HD23 -0.02 -0.01 -0.37 -0.04 0.89 0.45 1p1dA10 ASP 186 H -0.01 0.10 -0.36 -0.55 8.40 7.59 1p1dA10 ASP 186 HA -0.00 0.03 0.31 -0.75 4.63 4.22 1p1dA10 ASP 186 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 1p1dA10 ASP 186 HB3 0.00 0.03 -0.10 -0.04 2.70 2.59 1p1dA10 SER 187 H -0.00 0.11 -0.69 -0.55 8.46 7.33 1p1dA10 SER 187 HA -0.00 0.21 0.78 -0.75 4.49 4.73 1p1dA10 SER 187 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 1p1dA10 SER 187 HB3 0.00 -0.01 -0.13 -0.04 3.93 3.75 1p1dA10 CYS 188 H -0.00 0.72 0.00 -0.55 8.50 8.68 1p1dA10 CYS 188 HA -0.00 0.13 0.81 -0.75 4.58 4.76 1p1dA10 CYS 188 HB2 -0.01 -0.01 0.05 -0.04 2.97 2.96 1p1dA10 CYS 188 HB3 -0.01 -0.20 0.19 -0.04 2.97 2.92 1p1dA10 SER 189 H -0.01 -0.01 0.19 -0.55 8.46 8.09 1p1dA10 SER 189 HA -0.01 0.49 0.97 -0.75 4.49 5.19 1p1dA10 SER 189 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 1p1dA10 SER 189 HB3 -0.01 -0.24 0.04 -0.04 3.93 3.68 1p1dA10 MET 190 H -0.01 0.21 0.17 -0.55 8.47 8.30 1p1dA10 MET 190 HA -0.01 0.15 0.39 -0.75 4.52 4.29 1p1dA10 MET 190 HB2 -0.01 0.11 0.12 -0.04 2.15 2.34 1p1dA10 MET 190 HB3 -0.01 -0.06 0.08 -0.04 2.03 2.00 1p1dA10 MET 190 HG2 -0.01 -0.05 -0.12 -0.04 2.63 2.40 1p1dA10 MET 190 HG3 -0.01 0.12 -0.10 -0.04 2.56 2.53 1p1dA10 MET 190 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.91 1p1dA10 GLU 191 H -0.01 0.14 -0.04 -0.55 8.60 8.15 1p1dA10 GLU 191 HA -0.01 0.09 0.33 -0.75 4.29 3.95 1p1dA10 GLU 191 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1p1dA10 GLU 191 HB3 -0.01 0.07 -0.07 -0.04 1.99 1.94 1p1dA10 GLU 191 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1p1dA10 GLU 191 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1p1dA10 ASP 192 H -0.01 0.04 -0.52 -0.55 8.40 7.36 1p1dA10 ASP 192 HA -0.01 0.06 0.35 -0.75 4.63 4.28 1p1dA10 ASP 192 HB2 -0.01 -0.09 0.14 -0.04 2.71 2.70 1p1dA10 ASP 192 HB3 -0.01 0.24 0.13 -0.04 2.70 3.02 1p1dA10 ALA 193 H -0.01 0.48 -0.15 -0.55 8.40 8.18 1p1dA10 ALA 193 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 1p1dA10 ALA 193 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 1p1dA10 VAL 194 H -0.01 0.42 -0.34 -0.55 8.24 7.75 1p1dA10 VAL 194 HA -0.01 0.00 0.34 -0.75 4.13 3.71 1p1dA10 VAL 194 HB -0.01 0.20 0.11 -0.04 2.12 2.38 1p1dA10 VAL 194 HG13 -0.01 -0.02 0.00 -0.04 0.97 0.90 1p1dA10 VAL 194 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.84 1p1dA10 GLN 195 H -0.01 0.46 -0.32 -0.55 8.47 8.06 1p1dA10 GLN 195 HA -0.02 0.03 0.45 -0.75 4.36 4.07 1p1dA10 GLN 195 HB2 -0.01 0.11 0.20 -0.04 2.15 2.40 1p1dA10 GLN 195 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1p1dA10 GLN 195 HG2 -0.01 0.25 0.11 -0.04 2.40 2.71 1p1dA10 GLN 195 HG3 -0.01 -0.11 0.06 -0.04 2.39 2.29 1p1dA10 GLN 195 HE21 -0.01 -0.06 -0.14 -0.04 6.97 6.71 1p1dA10 GLN 195 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1p1dA10 ILE 196 H -0.01 0.46 -0.04 -0.55 8.25 8.11 1p1dA10 ILE 196 HA -0.01 0.05 0.44 -0.75 4.18 3.90 1p1dA10 ILE 196 HB -0.01 0.06 -0.01 -0.04 1.89 1.89 1p1dA10 ILE 196 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 1p1dA10 ILE 196 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.17 1p1dA10 ILE 196 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1p1dA10 ILE 196 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 1p1dA10 LEU 197 H -0.02 0.41 -0.45 -0.55 8.37 7.76 1p1dA10 LEU 197 HA -0.02 -0.02 0.34 -0.75 4.35 3.91 1p1dA10 LEU 197 HB2 -0.02 0.10 0.13 -0.04 1.64 1.82 1p1dA10 LEU 197 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.58 1p1dA10 LEU 197 HG -0.02 -0.01 -0.01 -0.04 1.64 1.56 1p1dA10 LEU 197 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1p1dA10 LEU 197 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1p1dA10 GLN 198 H -0.02 0.36 -0.30 -0.55 8.47 7.96 1p1dA10 GLN 198 HA -0.03 0.15 0.68 -0.75 4.36 4.40 1p1dA10 GLN 198 HB2 -0.03 0.05 0.16 -0.04 2.15 2.30 1p1dA10 GLN 198 HB3 -0.04 0.00 0.00 -0.04 2.02 1.94 1p1dA10 GLN 198 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 1p1dA10 GLN 198 HG3 -0.02 -0.05 -0.12 -0.04 2.39 2.16 1p1dA10 GLN 198 HE21 -0.02 0.76 0.02 -0.04 6.97 7.69 1p1dA10 GLN 198 HE22 -0.02 -0.12 -0.12 -0.04 7.69 7.39 1p1dA10 GLN 199 H -0.03 0.66 0.14 -0.55 8.47 8.70 1p1dA10 GLN 199 HA -0.04 0.04 0.40 -0.75 4.36 4.00 1p1dA10 GLN 199 HB2 -0.02 0.06 0.15 -0.04 2.15 2.30 1p1dA10 GLN 199 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 1p1dA10 GLN 199 HG2 -0.02 -0.00 0.11 -0.04 2.40 2.45 1p1dA10 GLN 199 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.30 1p1dA10 GLN 199 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.78 1p1dA10 GLN 199 HE22 -0.01 -0.03 -0.13 -0.04 7.69 7.49 1p1dA10 CYS 200 H -0.02 0.21 -0.91 -0.55 8.50 7.23 1p1dA10 CYS 200 HA -0.01 0.11 0.59 -0.75 4.58 4.51 1p1dA10 CYS 200 HB2 -0.01 0.24 0.07 -0.04 2.97 3.23 1p1dA10 CYS 200 HB3 -0.01 -0.10 0.06 -0.04 2.97 2.89 1p1dA10 GLU 201 H -0.05 0.32 -0.83 -0.55 8.60 7.49 1p1dA10 GLU 201 HA -0.03 0.03 0.37 -0.75 4.29 3.90 1p1dA10 GLU 201 HB2 -0.13 -0.02 0.40 -0.04 2.09 2.30 1p1dA10 GLU 201 HB3 -0.12 0.13 0.19 -0.04 1.99 2.14 1p1dA10 GLU 201 HG2 -0.11 0.08 0.08 -0.04 2.34 2.35 1p1dA10 GLU 201 HG3 -0.08 -0.07 0.12 -0.04 2.34 2.26 1p1dA10 ASP 202 H -0.00 0.54 0.21 -0.55 8.40 8.60 1p1dA10 ASP 202 HA 0.03 0.22 0.56 -0.75 4.63 4.68 1p1dA10 ASP 202 HB2 0.01 -0.07 -0.30 -0.04 2.71 2.31 1p1dA10 ASP 202 HB3 0.02 -0.07 -0.03 -0.04 2.70 2.58 1p1dA10 LEU 203 H 0.00 0.35 0.15 -0.55 8.37 8.32 1p1dA10 LEU 203 HA 0.00 0.03 0.63 -0.75 4.35 4.27 1p1dA10 LEU 203 HB2 0.01 0.24 0.30 -0.04 1.64 2.14 1p1dA10 LEU 203 HB3 0.01 -0.06 -0.13 -0.04 1.64 1.41 1p1dA10 LEU 203 HG 0.01 0.06 -0.27 -0.04 1.64 1.40 1p1dA10 LEU 203 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 1p1dA10 LEU 203 HD23 0.01 -0.04 -0.29 -0.04 0.89 0.53 1p1dA10 VAL 204 H -0.00 0.47 0.29 -0.55 8.24 8.45 1p1dA10 VAL 204 HA 0.00 0.12 1.01 -0.75 4.13 4.51 1p1dA10 VAL 204 HB -0.01 -0.00 0.12 -0.04 2.12 2.19 1p1dA10 VAL 204 HG13 -0.01 -0.05 -0.12 -0.04 0.97 0.75 1p1dA10 VAL 204 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 1p1dA10 LYS 205 H 0.01 0.11 0.16 -0.55 8.42 8.15 1p1dA10 LYS 205 HA 0.02 0.53 0.85 -0.75 4.32 4.97 1p1dA10 LYS 205 HB2 0.05 0.09 -0.03 -0.04 1.87 1.94 1p1dA10 LYS 205 HB3 0.05 -0.18 0.25 -0.04 1.79 1.87 1p1dA10 LYS 205 HG2 0.12 -0.09 -0.32 -0.04 1.46 1.13 1p1dA10 LYS 205 HG3 0.10 0.03 -0.28 -0.04 1.46 1.27 1p1dA10 LYS 205 HD2 0.26 0.04 -0.06 -0.04 1.69 1.89 1p1dA10 LYS 205 HD3 0.28 0.02 -0.09 -0.04 1.68 1.85 1p1dA10 LYS 205 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.93 1p1dA10 LYS 205 HE3 0.08 0.07 -0.02 -0.04 2.99 3.08 1p1dA10 LEU 206 H -0.02 0.54 0.21 -0.55 8.37 8.55 1p1dA10 LEU 206 HA -0.05 0.13 0.73 -0.75 4.35 4.41 1p1dA10 LEU 206 HB2 -0.05 0.08 0.18 -0.04 1.64 1.81 1p1dA10 LEU 206 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.51 1p1dA10 LEU 206 HG -0.04 0.02 -0.02 -0.04 1.64 1.56 1p1dA10 LEU 206 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.79 1p1dA10 LEU 206 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1p1dA10 LYS 207 H -0.10 0.61 0.36 -0.55 8.42 8.73 1p1dA10 LYS 207 HA -0.27 0.31 0.82 -0.75 4.32 4.42 1p1dA10 LYS 207 HB2 -0.35 0.01 -0.12 -0.04 1.87 1.37 1p1dA10 LYS 207 HB3 -0.17 -0.17 0.21 -0.04 1.79 1.62 1p1dA10 LYS 207 HG2 -0.21 0.02 -0.20 -0.04 1.46 1.03 1p1dA10 LYS 207 HG3 -1.02 0.03 -0.22 -0.04 1.46 0.21 1p1dA10 LYS 207 HD2 -0.22 0.05 -0.14 -0.04 1.69 1.34 1p1dA10 LYS 207 HD3 -0.15 -0.05 -0.14 -0.04 1.68 1.30 1p1dA10 LYS 207 HE2 -0.05 -0.01 -0.14 -0.04 2.99 2.75 1p1dA10 LYS 207 HE3 0.05 0.04 -0.11 -0.04 2.99 2.93 1p1dA10 ILE 208 H -0.03 0.74 0.26 -0.55 8.25 8.67 1p1dA10 ILE 208 HA -0.02 0.31 0.89 -0.75 4.18 4.60 1p1dA10 ILE 208 HB 0.01 -0.14 0.03 -0.04 1.89 1.75 1p1dA10 ILE 208 HG12 0.07 -0.06 -0.05 -0.04 1.49 1.41 1p1dA10 ILE 208 HG13 -0.02 -0.00 -0.11 -0.04 1.21 1.03 1p1dA10 ILE 208 HG23 -0.03 -0.03 -0.36 -0.04 0.93 0.46 1p1dA10 ILE 208 HD13 -0.12 -0.03 -0.19 -0.04 0.88 0.50 1p1dA10 ARG 209 H 0.02 0.08 0.28 -0.55 8.46 8.30 1p1dA10 ARG 209 HA 0.05 0.55 1.01 -0.75 4.34 5.20 1p1dA10 ARG 209 HB2 0.02 -0.10 0.23 -0.04 1.90 2.01 1p1dA10 ARG 209 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 1p1dA10 ARG 209 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 1p1dA10 ARG 209 HG3 0.01 0.21 0.05 -0.04 1.67 1.89 1p1dA10 ARG 209 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 1p1dA10 ARG 209 HD3 0.01 -0.06 0.06 -0.04 3.22 3.18 1p1dA10 LYS 210 H 0.06 0.30 -0.04 -0.55 8.42 8.19 1p1dA10 LYS 210 HA 0.07 0.25 0.96 -0.75 4.32 4.84 1p1dA10 LYS 210 HB2 0.13 -0.03 -0.07 -0.04 1.87 1.86 1p1dA10 LYS 210 HB3 0.05 -0.09 0.15 -0.04 1.79 1.85 1p1dA10 LYS 210 HG2 0.15 0.12 -0.04 -0.04 1.46 1.65 1p1dA10 LYS 210 HG3 0.38 0.02 -0.10 -0.04 1.46 1.72 1p1dA10 LYS 210 HD2 0.12 0.00 -0.02 -0.04 1.69 1.75 1p1dA10 LYS 210 HD3 0.07 -0.06 -0.06 -0.04 1.68 1.59 1p1dA10 LYS 210 HE2 0.09 0.03 -0.03 -0.04 2.99 3.04 1p1dA10 LYS 210 HE3 0.17 0.04 -0.04 -0.04 2.99 3.13 1p1dA10 ASP 211 H 0.03 0.26 -0.02 -0.55 8.40 8.12 1p1dA10 ASP 211 HA 0.02 0.18 0.64 -0.75 4.63 4.71 1p1dA10 ASP 211 HB2 0.02 -0.01 0.14 -0.04 2.71 2.83 1p1dA10 ASP 211 HB3 0.01 0.04 0.22 -0.04 2.70 2.93 1p1dA10 GLU 212 H 0.01 0.29 -0.42 -0.55 8.60 7.93 1p1dA10 GLU 212 HA 0.01 0.14 0.63 -0.75 4.29 4.32 1p1dA10 GLU 212 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1p1dA10 GLU 212 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 1p1dA10 GLU 212 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1p1dA10 GLU 212 HG3 0.04 -0.02 -0.07 -0.04 2.34 2.25 1p1dA10 ASP 213 H 0.00 0.10 0.05 -0.55 8.40 8.01 1p1dA10 ASP 213 HA -0.00 0.04 0.19 -0.75 4.63 4.11 1p1dA10 ASP 213 HB2 -0.01 -0.05 -0.14 -0.04 2.71 2.47 1p1dA10 ASP 213 HB3 -0.01 0.22 -0.02 -0.04 2.70 2.85