============================================================================= 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 -14.069 -4.187 -2.701 -99.200 -91.000 PHE 20 1.000 3.798 19.159 3.404 -99.200 -91.000 PHE 29 1.000 -15.861 21.803 -11.021 -99.200 -91.000 TYR 42 0.840 4.947 16.520 -10.933 -99.200 -91.000 PHE 74 1.000 -9.938 25.909 -7.051 -99.200 -91.000 PHE 96 1.000 -6.396 3.347 -2.181 -99.200 -91.000 PHE 109 1.000 -5.425 -15.044 -5.342 -99.200 -91.000 HIS 110 0.900 1.013 -18.283 -8.426 -99.200 -91.000 HIS 117 0.900 15.930 2.216 -3.852 -99.200 -91.000 HIS 149 0.900 -6.236 -5.278 3.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1dA17 GLN 18 HA 0.00 -0.10 0.24 -0.75 4.36 3.75 1p1dA17 GLN 18 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 1p1dA17 GLN 18 HB3 -0.00 0.03 -0.14 -0.04 2.02 1.87 1p1dA17 GLN 18 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.38 1p1dA17 GLN 18 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 1p1dA17 GLN 18 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1p1dA17 GLN 18 HE22 -0.00 0.00 0.06 -0.04 7.69 7.72 1p1dA17 VAL 19 H 0.01 0.09 0.12 -0.55 8.24 7.91 1p1dA17 VAL 19 HA 0.02 0.16 0.84 -0.75 4.13 4.40 1p1dA17 VAL 19 HB 0.02 0.00 0.05 -0.04 2.12 2.15 1p1dA17 VAL 19 HG13 0.02 -0.01 0.05 -0.04 0.97 1.00 1p1dA17 VAL 19 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1p1dA17 VAL 20 H 0.03 0.25 0.22 -0.55 8.24 8.19 1p1dA17 VAL 20 HA 0.07 0.11 0.57 -0.75 4.13 4.13 1p1dA17 VAL 20 HB -0.01 0.16 -0.23 -0.04 2.12 1.99 1p1dA17 VAL 20 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.66 1p1dA17 VAL 20 HG23 -0.12 0.03 0.01 -0.04 0.95 0.83 1p1dA17 HIS 21 H -0.01 0.23 0.21 -0.55 8.41 8.30 1p1dA17 HIS 21 HA 0.01 0.12 0.99 -0.75 4.63 5.00 1p1dA17 HIS 21 HB2 0.01 0.03 0.09 -0.04 3.26 3.36 1p1dA17 HIS 21 HB3 0.01 -0.04 0.04 -0.04 3.20 3.17 1p1dA17 HIS 21 HD2 0.01 0.11 0.00 -0.04 6.97 7.05 1p1dA17 HIS 21 HE1 -0.03 0.02 0.06 -0.04 7.75 7.75 1p1dA17 THR 22 H 0.07 0.07 0.15 -0.55 8.28 8.02 1p1dA17 THR 22 HA 0.02 0.10 0.29 -0.75 4.39 4.04 1p1dA17 THR 22 HB 0.06 0.01 0.02 -0.04 4.32 4.37 1p1dA17 THR 22 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1p1dA17 GLU 23 H 0.13 0.34 0.34 -0.55 8.60 8.86 1p1dA17 GLU 23 HA 0.10 0.02 0.55 -0.75 4.29 4.21 1p1dA17 GLU 23 HB2 0.06 0.06 -0.19 -0.04 2.09 1.98 1p1dA17 GLU 23 HB3 0.23 0.01 -0.08 -0.04 1.99 2.11 1p1dA17 GLU 23 HG2 0.05 0.30 0.13 -0.04 2.34 2.78 1p1dA17 GLU 23 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1p1dA17 THR 24 H 0.09 0.14 0.20 -0.55 8.28 8.16 1p1dA17 THR 24 HA -0.12 0.35 1.24 -0.75 4.39 5.11 1p1dA17 THR 24 HB -0.04 0.05 0.08 -0.04 4.32 4.37 1p1dA17 THR 24 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.99 1p1dA17 THR 25 H -0.22 0.79 0.44 -0.55 8.28 8.75 1p1dA17 THR 25 HA 0.02 0.09 0.83 -0.75 4.39 4.57 1p1dA17 THR 25 HB 0.18 -0.03 -0.23 -0.04 4.32 4.19 1p1dA17 THR 25 HG23 -0.53 -0.01 -0.20 -0.04 1.22 0.45 1p1dA17 GLU 26 H 0.01 0.22 0.28 -0.55 8.60 8.57 1p1dA17 GLU 26 HA -0.03 0.19 1.09 -0.75 4.29 4.79 1p1dA17 GLU 26 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 1p1dA17 GLU 26 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 1p1dA17 GLU 26 HG2 0.01 0.02 -0.32 -0.04 2.34 2.00 1p1dA17 GLU 26 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 1p1dA17 VAL 27 H -0.01 0.44 0.44 -0.55 8.24 8.56 1p1dA17 VAL 27 HA 0.01 0.18 0.82 -0.75 4.13 4.38 1p1dA17 VAL 27 HB -0.01 0.23 -0.10 -0.04 2.12 2.20 1p1dA17 VAL 27 HG13 -0.01 -0.08 -0.07 -0.04 0.97 0.77 1p1dA17 VAL 27 HG23 0.02 -0.03 -0.14 -0.04 0.95 0.75 1p1dA17 VAL 28 H 0.01 0.25 0.13 -0.55 8.24 8.08 1p1dA17 VAL 28 HA 0.03 0.14 0.96 -0.75 4.13 4.50 1p1dA17 VAL 28 HB 0.00 0.03 0.15 -0.04 2.12 2.26 1p1dA17 VAL 28 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1p1dA17 VAL 28 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 1p1dA17 LEU 29 H 0.07 0.60 0.18 -0.55 8.37 8.68 1p1dA17 LEU 29 HA -0.01 0.14 0.92 -0.75 4.35 4.65 1p1dA17 LEU 29 HB2 0.27 0.12 0.20 -0.04 1.64 2.18 1p1dA17 LEU 29 HB3 0.38 -0.03 -0.01 -0.04 1.64 1.94 1p1dA17 LEU 29 HG 0.06 0.06 -0.09 -0.04 1.64 1.63 1p1dA17 LEU 29 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.79 1p1dA17 LEU 29 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.92 1p1dA17 THR 30 H -0.20 0.12 0.07 -0.55 8.28 7.72 1p1dA17 THR 30 HA -0.10 0.21 0.80 -0.75 4.39 4.55 1p1dA17 THR 30 HB -0.16 0.02 -0.06 -0.04 4.32 4.09 1p1dA17 THR 30 HG23 -0.03 0.00 0.13 -0.04 1.22 1.28 1p1dA17 ALA 31 H -0.16 0.43 0.04 -0.55 8.40 8.17 1p1dA17 ALA 31 HA -0.73 0.22 0.79 -0.75 4.34 3.86 1p1dA17 ALA 31 HB3 0.18 -0.01 0.12 -0.04 1.41 1.66 1p1dA17 ASP 32 H -0.24 0.38 0.45 -0.55 8.40 8.44 1p1dA17 ASP 32 HA -0.08 0.28 0.78 -0.75 4.63 4.85 1p1dA17 ASP 32 HB2 -0.06 0.07 0.16 -0.04 2.71 2.84 1p1dA17 ASP 32 HB3 -0.12 0.07 0.13 -0.04 2.70 2.74 1p1dA17 PRO 33 HA -0.00 0.15 0.41 -0.51 4.44 4.50 1p1dA17 PRO 33 HB2 -0.01 0.05 0.13 -0.04 2.28 2.41 1p1dA17 PRO 33 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1p1dA17 PRO 33 HG2 -0.02 0.03 0.00 -0.04 2.03 2.00 1p1dA17 PRO 33 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1p1dA17 PRO 33 HD2 -0.04 0.05 0.23 -0.04 3.68 3.87 1p1dA17 PRO 33 HD3 -0.03 0.23 0.24 -0.04 3.65 4.05 1p1dA17 VAL 34 H -0.02 -0.15 -0.66 -0.55 8.24 6.85 1p1dA17 VAL 34 HA -0.00 0.26 0.90 -0.75 4.13 4.53 1p1dA17 VAL 34 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 1p1dA17 VAL 34 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1p1dA17 VAL 34 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 1p1dA17 THR 35 H -0.02 -0.14 0.04 -0.55 8.28 7.62 1p1dA17 THR 35 HA 0.03 0.26 0.63 -0.75 4.39 4.55 1p1dA17 THR 35 HB 0.03 0.03 0.01 -0.04 4.32 4.35 1p1dA17 THR 35 HG23 0.02 0.02 -0.22 -0.04 1.22 0.99 1p1dA17 GLY 36 H -0.01 0.14 0.14 -0.55 8.43 8.15 1p1dA17 GLY 36 HA2 -0.04 -0.02 0.56 -0.51 4.01 4.00 1p1dA17 GLY 36 HA3 0.20 0.17 0.47 -0.51 4.01 4.34 1p1dA17 PHE 37 H 0.27 0.66 0.38 -0.55 8.34 9.10 1p1dA17 PHE 37 HA -0.02 0.03 0.94 -0.75 4.62 4.82 1p1dA17 PHE 37 HB2 -0.01 0.11 0.12 -0.04 3.15 3.34 1p1dA17 PHE 37 HB3 -0.01 -0.10 0.04 -0.04 3.06 2.95 1p1dA17 PHE 37 HD2 -0.01 -0.10 -0.20 -0.04 7.28 6.93 1p1dA17 PHE 37 HE2 -0.01 0.06 -0.27 -0.04 7.38 7.12 1p1dA17 PHE 37 HZ -0.00 -0.06 -0.33 -0.04 7.32 6.89 1p1dA17 GLY 38 H -0.01 0.00 0.09 -0.55 8.43 7.96 1p1dA17 GLY 38 HA2 0.00 0.25 0.41 -0.51 4.01 4.15 1p1dA17 GLY 38 HA3 -0.05 -0.13 0.35 -0.51 4.01 3.67 1p1dA17 ILE 39 H 0.08 -0.00 -0.49 -0.55 8.25 7.29 1p1dA17 ILE 39 HA -0.05 0.14 0.82 -0.75 4.18 4.34 1p1dA17 ILE 39 HB 0.08 -0.00 -0.01 -0.04 1.89 1.92 1p1dA17 ILE 39 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.32 1p1dA17 ILE 39 HG13 -0.00 -0.22 -0.17 -0.04 1.21 0.77 1p1dA17 ILE 39 HG23 0.03 -0.00 -0.33 -0.04 0.93 0.58 1p1dA17 ILE 39 HD13 0.02 0.02 -0.17 -0.04 0.88 0.72 1p1dA17 GLN 40 H 0.00 0.45 0.27 -0.55 8.47 8.65 1p1dA17 GLN 40 HA 0.05 0.19 0.91 -0.75 4.36 4.76 1p1dA17 GLN 40 HB2 0.11 -0.16 0.12 -0.04 2.15 2.19 1p1dA17 GLN 40 HB3 0.09 0.04 0.01 -0.04 2.02 2.12 1p1dA17 GLN 40 HG2 0.06 -0.04 -0.41 -0.04 2.40 1.96 1p1dA17 GLN 40 HG3 0.19 0.09 -0.06 -0.04 2.39 2.57 1p1dA17 GLN 40 HE21 0.35 0.01 -0.16 -0.04 6.97 7.12 1p1dA17 GLN 40 HE22 0.17 -0.01 -0.09 -0.04 7.69 7.72 1p1dA17 LEU 41 H 0.04 0.24 0.08 -0.55 8.37 8.18 1p1dA17 LEU 41 HA 0.04 0.03 0.56 -0.75 4.35 4.23 1p1dA17 LEU 41 HB2 0.03 0.05 -0.00 -0.04 1.64 1.68 1p1dA17 LEU 41 HB3 0.06 0.06 -0.19 -0.04 1.64 1.52 1p1dA17 LEU 41 HG 0.03 -0.07 -0.29 -0.04 1.64 1.27 1p1dA17 LEU 41 HD13 0.02 0.00 -0.41 -0.04 0.93 0.51 1p1dA17 LEU 41 HD23 0.01 0.03 -0.13 -0.04 0.89 0.75 1p1dA17 GLN 42 H 0.05 0.48 0.13 -0.55 8.47 8.58 1p1dA17 GLN 42 HA 0.08 0.20 0.86 -0.75 4.36 4.73 1p1dA17 GLN 42 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 1p1dA17 GLN 42 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1p1dA17 GLN 42 HG2 -0.03 -0.15 0.09 -0.04 2.40 2.27 1p1dA17 GLN 42 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 1p1dA17 GLN 42 HE21 -0.15 -0.25 -0.06 -0.04 6.97 6.47 1p1dA17 GLN 42 HE22 -0.13 0.22 -0.03 -0.04 7.69 7.71 1p1dA17 GLY 43 H -0.11 0.19 0.00 -0.55 8.43 7.97 1p1dA17 GLY 43 HA2 -0.03 0.21 0.60 -0.51 4.01 4.28 1p1dA17 GLY 43 HA3 -0.14 -0.02 0.33 -0.51 4.01 3.67 1p1dA17 SER 44 H -0.18 0.20 -0.09 -0.55 8.46 7.84 1p1dA17 SER 44 HA -0.62 0.08 0.54 -0.75 4.49 3.74 1p1dA17 SER 44 HB2 -0.27 -0.06 -0.04 -0.04 3.95 3.54 1p1dA17 SER 44 HB3 -0.34 0.07 0.19 -0.04 3.93 3.80 1p1dA17 VAL 45 H -0.25 0.09 0.05 -0.55 8.24 7.57 1p1dA17 VAL 45 HA -0.16 0.21 0.65 -0.75 4.13 4.08 1p1dA17 VAL 45 HB 0.07 -0.09 0.18 -0.04 2.12 2.24 1p1dA17 VAL 45 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.94 1p1dA17 VAL 45 HG23 0.01 -0.02 0.01 -0.04 0.95 0.90 1p1dA17 PHE 46 H 0.15 0.05 0.09 -0.55 8.34 8.07 1p1dA17 PHE 46 HA -0.02 0.06 0.29 -0.75 4.62 4.20 1p1dA17 PHE 46 HB2 -0.02 0.05 -0.13 -0.04 3.15 3.02 1p1dA17 PHE 46 HB3 -0.02 0.03 0.07 -0.04 3.06 3.11 1p1dA17 PHE 46 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.07 1p1dA17 PHE 46 HE2 -0.06 0.12 0.07 -0.04 7.38 7.46 1p1dA17 PHE 46 HZ -0.09 -0.00 0.15 -0.04 7.32 7.34 1p1dA17 ALA 47 H -1.88 -0.13 -0.54 -0.55 8.40 5.31 1p1dA17 ALA 47 HA -0.49 -0.07 0.25 -0.75 4.34 3.29 1p1dA17 ALA 47 HB3 -0.18 0.05 -0.05 -0.04 1.41 1.19 1p1dA17 THR 48 H 0.31 0.23 0.07 -0.55 8.28 8.34 1p1dA17 THR 48 HA 0.10 -0.01 0.28 -0.75 4.39 4.01 1p1dA17 THR 48 HB 0.09 0.31 0.32 -0.04 4.32 5.00 1p1dA17 THR 48 HG23 0.22 0.08 -0.49 -0.04 1.22 0.99 1p1dA17 GLU 49 H 0.07 0.07 0.10 -0.55 8.60 8.30 1p1dA17 GLU 49 HA 0.04 0.02 0.36 -0.75 4.29 3.96 1p1dA17 GLU 49 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.11 1p1dA17 GLU 49 HB3 0.02 0.01 0.14 -0.04 1.99 2.12 1p1dA17 GLU 49 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1p1dA17 GLU 49 HG3 -0.02 0.03 -0.27 -0.04 2.34 2.03 1p1dA17 THR 50 H -0.03 0.02 0.15 -0.55 8.28 7.87 1p1dA17 THR 50 HA -0.09 -0.02 0.34 -0.75 4.39 3.87 1p1dA17 THR 50 HB -0.09 -0.01 -0.02 -0.04 4.32 4.16 1p1dA17 THR 50 HG23 -0.22 0.04 -0.34 -0.04 1.22 0.65 1p1dA17 LEU 51 H -0.29 0.06 0.06 -0.55 8.37 7.65 1p1dA17 LEU 51 HA -1.66 0.23 0.73 -0.75 4.35 2.90 1p1dA17 LEU 51 HB2 -0.02 -0.14 0.24 -0.04 1.64 1.69 1p1dA17 LEU 51 HB3 0.07 0.09 0.16 -0.04 1.64 1.93 1p1dA17 LEU 51 HG -0.08 -0.13 -0.27 -0.04 1.64 1.11 1p1dA17 LEU 51 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 1p1dA17 LEU 51 HD23 0.11 0.08 -0.15 -0.04 0.89 0.89 1p1dA17 SER 52 H -0.11 0.13 0.18 -0.55 8.46 8.12 1p1dA17 SER 52 HA -0.03 0.13 0.38 -0.75 4.49 4.21 1p1dA17 SER 52 HB2 -0.13 -0.14 -0.19 -0.04 3.95 3.45 1p1dA17 SER 52 HB3 -0.09 0.11 0.13 -0.04 3.93 4.05 1p1dA17 SER 53 H 0.04 -0.15 -0.76 -0.55 8.46 7.04 1p1dA17 SER 53 HA 0.15 0.17 0.55 -0.75 4.49 4.61 1p1dA17 SER 53 HB2 0.56 -0.12 0.04 -0.04 3.95 4.39 1p1dA17 SER 53 HB3 0.34 -0.04 0.02 -0.04 3.93 4.20 1p1dA17 PRO 54 HA 0.05 0.08 0.33 -0.51 4.44 4.40 1p1dA17 PRO 54 HB2 0.03 0.18 0.03 -0.04 2.28 2.48 1p1dA17 PRO 54 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 1p1dA17 PRO 54 HG2 0.04 -0.03 0.04 -0.04 2.03 2.03 1p1dA17 PRO 54 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1p1dA17 PRO 54 HD2 0.08 -0.05 0.26 -0.04 3.68 3.93 1p1dA17 PRO 54 HD3 0.05 0.40 0.37 -0.04 3.65 4.43 1p1dA17 PRO 55 HA 0.07 0.13 0.38 -0.51 4.44 4.51 1p1dA17 PRO 55 HB2 0.02 -0.08 0.12 -0.04 2.28 2.30 1p1dA17 PRO 55 HB3 0.03 0.01 0.01 -0.04 2.02 2.04 1p1dA17 PRO 55 HG2 0.02 0.05 -0.04 -0.04 2.03 2.01 1p1dA17 PRO 55 HG3 0.04 0.01 0.05 -0.04 2.03 2.10 1p1dA17 PRO 55 HD2 0.03 0.28 0.12 -0.04 3.68 4.07 1p1dA17 PRO 55 HD3 0.05 0.15 0.15 -0.04 3.65 3.96 1p1dA17 LEU 56 H 0.04 0.51 0.30 -0.55 8.37 8.68 1p1dA17 LEU 56 HA 0.02 0.02 1.02 -0.75 4.35 4.66 1p1dA17 LEU 56 HB2 0.01 0.06 -0.01 -0.04 1.64 1.67 1p1dA17 LEU 56 HB3 0.02 0.12 -0.02 -0.04 1.64 1.72 1p1dA17 LEU 56 HG 0.01 -0.17 0.08 -0.04 1.64 1.52 1p1dA17 LEU 56 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1p1dA17 LEU 56 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1p1dA17 ILE 57 H 0.02 0.06 0.13 -0.55 8.25 7.91 1p1dA17 ILE 57 HA 0.03 0.29 0.57 -0.75 4.18 4.31 1p1dA17 ILE 57 HB 0.02 -0.33 0.26 -0.04 1.89 1.79 1p1dA17 ILE 57 HG12 0.02 0.05 -0.16 -0.04 1.49 1.36 1p1dA17 ILE 57 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1p1dA17 ILE 57 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1p1dA17 ILE 57 HD13 0.01 0.02 -0.08 -0.04 0.88 0.79 1p1dA17 SER 58 H 0.06 0.68 0.41 -0.55 8.46 9.05 1p1dA17 SER 58 HA 0.05 0.19 0.76 -0.75 4.49 4.73 1p1dA17 SER 58 HB2 0.05 -0.02 0.02 -0.04 3.95 3.97 1p1dA17 SER 58 HB3 0.07 0.01 -0.01 -0.04 3.93 3.95 1p1dA17 TYR 59 H 0.09 0.10 0.04 -0.55 8.29 7.97 1p1dA17 TYR 59 HA 0.01 0.03 0.40 -0.75 4.56 4.24 1p1dA17 TYR 59 HB2 0.01 0.27 0.19 -0.04 3.06 3.49 1p1dA17 TYR 59 HB3 0.01 -0.08 -0.15 -0.04 2.98 2.71 1p1dA17 TYR 59 HD2 0.01 -0.06 -0.02 -0.04 7.15 7.04 1p1dA17 TYR 59 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.72 1p1dA17 ILE 60 H -0.44 0.18 0.15 -0.55 8.25 7.59 1p1dA17 ILE 60 HA -0.29 0.34 1.05 -0.75 4.18 4.52 1p1dA17 ILE 60 HB -0.18 0.07 -0.07 -0.04 1.89 1.67 1p1dA17 ILE 60 HG12 -0.06 -0.03 -0.24 -0.04 1.49 1.12 1p1dA17 ILE 60 HG13 -0.08 -0.05 -0.15 -0.04 1.21 0.88 1p1dA17 ILE 60 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.71 1p1dA17 ILE 60 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.55 1p1dA17 GLU 61 H -0.20 -0.02 0.14 -0.55 8.60 7.97 1p1dA17 GLU 61 HA -0.23 0.27 0.95 -0.75 4.29 4.53 1p1dA17 GLU 61 HB2 -0.08 0.19 0.02 -0.04 2.09 2.18 1p1dA17 GLU 61 HB3 -0.07 -0.22 0.08 -0.04 1.99 1.74 1p1dA17 GLU 61 HG2 -0.02 -0.12 -0.25 -0.04 2.34 1.91 1p1dA17 GLU 61 HG3 0.03 0.08 0.00 -0.04 2.34 2.40 1p1dA17 ALA 62 H -0.01 0.25 0.07 -0.55 8.40 8.16 1p1dA17 ALA 62 HA -0.03 0.15 0.65 -0.75 4.34 4.35 1p1dA17 ALA 62 HB3 0.01 0.03 0.14 -0.04 1.41 1.56 1p1dA17 ASP 63 H -0.04 0.14 -0.65 -0.55 8.40 7.30 1p1dA17 ASP 63 HA -0.04 0.11 0.27 -0.75 4.63 4.22 1p1dA17 ASP 63 HB2 -0.01 0.14 -0.43 -0.04 2.71 2.37 1p1dA17 ASP 63 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.64 1p1dA17 SER 64 H -0.05 0.24 0.12 -0.55 8.46 8.23 1p1dA17 SER 64 HA -0.07 0.29 0.79 -0.75 4.49 4.75 1p1dA17 SER 64 HB2 -0.05 0.04 -0.12 -0.04 3.95 3.78 1p1dA17 SER 64 HB3 -0.06 -0.29 0.12 -0.04 3.93 3.67 1p1dA17 PRO 65 HA -0.07 0.12 0.35 -0.51 4.44 4.33 1p1dA17 PRO 65 HB2 -0.13 0.01 0.08 -0.04 2.28 2.19 1p1dA17 PRO 65 HB3 -0.10 0.08 0.09 -0.04 2.02 2.06 1p1dA17 PRO 65 HG2 -0.31 0.37 0.19 -0.04 2.03 2.24 1p1dA17 PRO 65 HG3 -0.19 0.06 -0.05 -0.04 2.03 1.81 1p1dA17 PRO 65 HD2 -0.15 0.08 0.25 -0.04 3.68 3.82 1p1dA17 PRO 65 HD3 -0.11 0.16 0.15 -0.04 3.65 3.82 1p1dA17 ALA 66 H -0.09 -0.05 -0.50 -0.55 8.40 7.21 1p1dA17 ALA 66 HA -0.02 0.20 0.49 -0.75 4.34 4.26 1p1dA17 ALA 66 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1p1dA17 GLU 67 H -0.04 0.08 0.01 -0.55 8.60 8.10 1p1dA17 GLU 67 HA -0.01 0.11 0.50 -0.75 4.29 4.14 1p1dA17 GLU 67 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.98 1p1dA17 GLU 67 HB3 -0.06 -0.03 0.16 -0.04 1.99 2.03 1p1dA17 GLU 67 HG2 -0.04 0.07 -0.05 -0.04 2.34 2.27 1p1dA17 GLU 67 HG3 -0.03 0.04 -0.38 -0.04 2.34 1.93 1p1dA17 ARG 68 H -0.04 0.29 -0.11 -0.55 8.46 8.05 1p1dA17 ARG 68 HA -0.02 0.10 0.42 -0.75 4.34 4.09 1p1dA17 ARG 68 HB2 -0.05 0.03 -0.00 -0.04 1.90 1.84 1p1dA17 ARG 68 HB3 -0.03 0.06 -0.07 -0.04 1.80 1.71 1p1dA17 ARG 68 HG2 -0.04 0.03 -0.05 -0.04 1.67 1.57 1p1dA17 ARG 68 HG3 -0.03 0.04 0.02 -0.04 1.67 1.66 1p1dA17 ARG 68 HD2 -0.05 0.11 -0.11 -0.04 3.22 3.13 1p1dA17 ARG 68 HD3 -0.05 0.02 -0.15 -0.04 3.22 3.00 1p1dA17 CYS 69 H -0.02 0.19 -0.65 -0.55 8.50 7.47 1p1dA17 CYS 69 HA -0.01 0.01 0.37 -0.75 4.58 4.19 1p1dA17 CYS 69 HB2 -0.01 0.28 0.29 -0.04 2.97 3.49 1p1dA17 CYS 69 HB3 0.00 -0.07 0.05 -0.04 2.97 2.91 1p1dA17 GLY 70 H 0.01 0.20 -0.64 -0.55 8.43 7.46 1p1dA17 GLY 70 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1p1dA17 GLY 70 HA3 0.02 0.05 0.58 -0.51 4.01 4.15 1p1dA17 VAL 71 H 0.03 -0.03 -0.14 -0.55 8.24 7.55 1p1dA17 VAL 71 HA 0.10 0.39 0.68 -0.75 4.13 4.55 1p1dA17 VAL 71 HB 0.04 -0.15 0.14 -0.04 2.12 2.10 1p1dA17 VAL 71 HG13 0.09 0.02 0.23 -0.04 0.97 1.27 1p1dA17 VAL 71 HG23 0.04 0.07 -0.31 -0.04 0.95 0.71 1p1dA17 LEU 72 H 0.05 0.17 0.11 -0.55 8.37 8.15 1p1dA17 LEU 72 HA 0.05 0.23 0.72 -0.75 4.35 4.59 1p1dA17 LEU 72 HB2 0.02 0.00 -0.01 -0.04 1.64 1.61 1p1dA17 LEU 72 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.48 1p1dA17 LEU 72 HG 0.01 0.16 -0.26 -0.04 1.64 1.52 1p1dA17 LEU 72 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1p1dA17 LEU 72 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 1p1dA17 GLN 73 H 0.04 0.19 0.12 -0.55 8.47 8.27 1p1dA17 GLN 73 HA 0.04 0.08 0.46 -0.75 4.36 4.19 1p1dA17 GLN 73 HB2 0.11 0.06 -0.48 -0.04 2.15 1.80 1p1dA17 GLN 73 HB3 0.08 0.05 -0.28 -0.04 2.02 1.83 1p1dA17 GLN 73 HG2 0.06 0.06 -0.08 -0.04 2.40 2.39 1p1dA17 GLN 73 HG3 0.04 -0.14 0.05 -0.04 2.39 2.31 1p1dA17 GLN 73 HE21 0.08 -0.04 -0.15 -0.04 6.97 6.82 1p1dA17 GLN 73 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1p1dA17 ILE 74 H 0.03 0.19 0.04 -0.55 8.25 7.96 1p1dA17 ILE 74 HA 0.02 -0.10 0.32 -0.75 4.18 3.66 1p1dA17 ILE 74 HB 0.04 0.06 0.15 -0.04 1.89 2.11 1p1dA17 ILE 74 HG12 0.01 -0.13 -0.01 -0.04 1.49 1.32 1p1dA17 ILE 74 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 1p1dA17 ILE 74 HG23 0.07 0.02 -0.18 -0.04 0.93 0.80 1p1dA17 ILE 74 HD13 0.08 0.03 0.02 -0.04 0.88 0.96 1p1dA17 GLY 75 H 0.03 -0.05 0.38 -0.55 8.43 8.24 1p1dA17 GLY 75 HA2 0.02 -0.08 0.38 -0.51 4.01 3.83 1p1dA17 GLY 75 HA3 0.03 0.21 0.77 -0.51 4.01 4.51 1p1dA17 ASP 76 H 0.02 0.06 0.24 -0.55 8.40 8.17 1p1dA17 ASP 76 HA 0.03 0.19 0.51 -0.75 4.63 4.61 1p1dA17 ASP 76 HB2 0.01 -0.06 0.20 -0.04 2.71 2.83 1p1dA17 ASP 76 HB3 -0.04 0.07 -0.02 -0.04 2.70 2.67 1p1dA17 ARG 77 H 0.01 -0.24 -0.17 -0.55 8.46 7.51 1p1dA17 ARG 77 HA 0.01 0.17 0.47 -0.75 4.34 4.24 1p1dA17 ARG 77 HB2 -0.01 0.25 -0.22 -0.04 1.90 1.89 1p1dA17 ARG 77 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.73 1p1dA17 ARG 77 HG2 0.02 -0.09 -0.06 -0.04 1.67 1.50 1p1dA17 ARG 77 HG3 0.02 0.08 -0.14 -0.04 1.67 1.59 1p1dA17 ARG 77 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 1p1dA17 ARG 77 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1p1dA17 VAL 78 H 0.01 0.49 0.20 -0.55 8.24 8.38 1p1dA17 VAL 78 HA -0.03 0.39 1.03 -0.75 4.13 4.76 1p1dA17 VAL 78 HB 0.00 -0.03 -0.00 -0.04 2.12 2.04 1p1dA17 VAL 78 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1p1dA17 VAL 78 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 1p1dA17 MET 79 H -0.02 0.38 0.38 -0.55 8.47 8.66 1p1dA17 MET 79 HA -0.00 0.14 0.94 -0.75 4.52 4.85 1p1dA17 MET 79 HB2 -0.02 0.07 -0.07 -0.04 2.15 2.10 1p1dA17 MET 79 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.99 1p1dA17 MET 79 HG2 -0.00 -0.08 0.11 -0.04 2.63 2.62 1p1dA17 MET 79 HG3 -0.01 0.03 -0.02 -0.04 2.56 2.52 1p1dA17 MET 79 HE3 -0.00 -0.01 -0.27 -0.04 2.10 1.77 1p1dA17 ALA 80 H -0.01 0.02 0.30 -0.55 8.40 8.16 1p1dA17 ALA 80 HA -0.00 0.39 0.68 -0.75 4.34 4.65 1p1dA17 ALA 80 HB3 -0.01 -0.02 -0.12 -0.04 1.41 1.22 1p1dA17 ILE 81 H -0.01 0.92 0.21 -0.55 8.25 8.82 1p1dA17 ILE 81 HA -0.00 0.24 1.04 -0.75 4.18 4.71 1p1dA17 ILE 81 HB -0.02 0.03 0.15 -0.04 1.89 2.01 1p1dA17 ILE 81 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.26 1p1dA17 ILE 81 HG13 -0.01 -0.04 -0.41 -0.04 1.21 0.72 1p1dA17 ILE 81 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1p1dA17 ILE 81 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1p1dA17 ASN 82 H 0.00 0.77 0.29 -0.55 8.53 9.05 1p1dA17 ASN 82 HA 0.00 0.01 0.42 -0.75 4.76 4.44 1p1dA17 ASN 82 HB2 -0.01 0.06 -0.32 -0.04 2.88 2.57 1p1dA17 ASN 82 HB3 -0.01 0.02 0.30 -0.04 2.79 3.07 1p1dA17 ASN 82 HD21 -0.01 0.01 0.09 -0.04 7.03 7.07 1p1dA17 ASN 82 HD22 0.01 0.21 0.21 -0.04 7.74 8.13 1p1dA17 GLY 83 H -0.00 0.04 -0.59 -0.55 8.43 7.34 1p1dA17 GLY 83 HA2 -0.00 -0.03 0.23 -0.51 4.01 3.70 1p1dA17 GLY 83 HA3 -0.00 0.21 0.77 -0.51 4.01 4.47 1p1dA17 ILE 84 H -0.01 0.59 -0.31 -0.55 8.25 7.97 1p1dA17 ILE 84 HA -0.01 0.08 0.53 -0.75 4.18 4.04 1p1dA17 ILE 84 HB -0.01 0.01 0.20 -0.04 1.89 2.04 1p1dA17 ILE 84 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.39 1p1dA17 ILE 84 HG13 -0.01 0.09 0.02 -0.04 1.21 1.27 1p1dA17 ILE 84 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1p1dA17 ILE 84 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1p1dA17 PRO 85 HA -0.00 0.14 0.39 -0.51 4.44 4.46 1p1dA17 PRO 85 HB2 -0.00 -0.03 -0.00 -0.04 2.28 2.20 1p1dA17 PRO 85 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.15 1p1dA17 PRO 85 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1p1dA17 PRO 85 HG3 -0.00 0.08 0.13 -0.04 2.03 2.19 1p1dA17 PRO 85 HD2 -0.01 0.07 0.14 -0.04 3.68 3.85 1p1dA17 PRO 85 HD3 -0.01 0.26 0.32 -0.04 3.65 4.19 1p1dA17 THR 86 H 0.00 -0.07 0.15 -0.55 8.28 7.82 1p1dA17 THR 86 HA 0.01 0.11 0.46 -0.75 4.39 4.22 1p1dA17 THR 86 HB 0.02 -0.02 -0.03 -0.04 4.32 4.25 1p1dA17 THR 86 HG23 0.01 0.02 -0.41 -0.04 1.22 0.79 1p1dA17 GLU 87 H 0.01 0.18 0.20 -0.55 8.60 8.44 1p1dA17 GLU 87 HA 0.01 0.20 0.47 -0.75 4.29 4.22 1p1dA17 GLU 87 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 1p1dA17 GLU 87 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1p1dA17 GLU 87 HG2 -0.00 -0.02 0.24 -0.04 2.34 2.52 1p1dA17 GLU 87 HG3 0.01 0.08 0.12 -0.04 2.34 2.51 1p1dA17 ASP 88 H 0.00 -0.09 -0.49 -0.55 8.40 7.28 1p1dA17 ASP 88 HA -0.00 0.23 0.87 -0.75 4.63 4.97 1p1dA17 ASP 88 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1p1dA17 ASP 88 HB3 -0.00 0.04 0.16 -0.04 2.70 2.85 1p1dA17 SER 89 H 0.01 0.38 -0.38 -0.55 8.46 7.92 1p1dA17 SER 89 HA -0.00 0.04 0.33 -0.75 4.49 4.10 1p1dA17 SER 89 HB2 -0.00 0.19 -0.35 -0.04 3.95 3.74 1p1dA17 SER 89 HB3 0.00 0.06 -0.24 -0.04 3.93 3.71 1p1dA17 THR 90 H -0.01 0.14 0.14 -0.55 8.28 8.00 1p1dA17 THR 90 HA 0.10 0.13 0.71 -0.75 4.39 4.57 1p1dA17 THR 90 HB -0.08 -0.10 0.08 -0.04 4.32 4.18 1p1dA17 THR 90 HG23 0.10 0.02 0.09 -0.04 1.22 1.39 1p1dA17 PHE 91 H 0.42 0.20 0.21 -0.55 8.34 8.62 1p1dA17 PHE 91 HA 0.02 0.17 0.34 -0.75 4.62 4.40 1p1dA17 PHE 91 HB2 0.04 0.04 0.03 -0.04 3.15 3.23 1p1dA17 PHE 91 HB3 0.08 0.10 0.20 -0.04 3.06 3.39 1p1dA17 PHE 91 HD2 0.05 -0.06 -0.03 -0.04 7.28 7.19 1p1dA17 PHE 91 HE2 0.04 0.01 -0.00 -0.04 7.38 7.38 1p1dA17 PHE 91 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 1p1dA17 GLU 92 H -0.70 0.04 -0.48 -0.55 8.60 6.93 1p1dA17 GLU 92 HA -0.61 0.09 0.35 -0.75 4.29 3.36 1p1dA17 GLU 92 HB2 -0.36 -0.05 0.03 -0.04 2.09 1.67 1p1dA17 GLU 92 HB3 -0.25 0.06 -0.07 -0.04 1.99 1.69 1p1dA17 GLU 92 HG2 -0.49 0.03 0.03 -0.04 2.34 1.87 1p1dA17 GLU 92 HG3 -0.73 -0.00 0.02 -0.04 2.34 1.59 1p1dA17 GLU 93 H -0.14 0.50 -0.27 -0.55 8.60 8.15 1p1dA17 GLU 93 HA -0.08 0.05 0.42 -0.75 4.29 3.92 1p1dA17 GLU 93 HB2 -0.04 0.03 0.02 -0.04 2.09 2.06 1p1dA17 GLU 93 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.92 1p1dA17 GLU 93 HG2 -0.02 -0.10 -0.09 -0.04 2.34 2.09 1p1dA17 GLU 93 HG3 -0.02 -0.07 0.00 -0.04 2.34 2.21 1p1dA17 ALA 94 H -0.04 0.28 -0.27 -0.55 8.40 7.83 1p1dA17 ALA 94 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1p1dA17 ALA 94 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 1p1dA17 ASN 95 H -0.06 0.37 -0.25 -0.55 8.53 8.04 1p1dA17 ASN 95 HA -0.01 0.06 0.45 -0.75 4.76 4.51 1p1dA17 ASN 95 HB2 -0.12 0.02 0.14 -0.04 2.88 2.88 1p1dA17 ASN 95 HB3 -0.04 -0.00 -0.04 -0.04 2.79 2.67 1p1dA17 ASN 95 HD21 0.03 -0.08 0.08 -0.04 7.03 7.02 1p1dA17 ASN 95 HD22 0.08 0.35 0.07 -0.04 7.74 8.21 1p1dA17 GLN 96 H -0.08 0.65 -0.05 -0.55 8.47 8.44 1p1dA17 GLN 96 HA -0.05 0.05 0.46 -0.75 4.36 4.07 1p1dA17 GLN 96 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 1p1dA17 GLN 96 HB3 -0.07 0.03 0.10 -0.04 2.02 2.03 1p1dA17 GLN 96 HG2 -0.07 -0.09 0.03 -0.04 2.40 2.23 1p1dA17 GLN 96 HG3 -0.06 0.11 0.17 -0.04 2.39 2.57 1p1dA17 GLN 96 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.86 1p1dA17 GLN 96 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.54 1p1dA17 LEU 97 H -0.06 0.56 -0.18 -0.55 8.37 8.14 1p1dA17 LEU 97 HA -0.06 0.06 0.30 -0.75 4.35 3.90 1p1dA17 LEU 97 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.52 1p1dA17 LEU 97 HB3 -0.05 0.00 0.08 -0.04 1.64 1.64 1p1dA17 LEU 97 HG -0.05 0.03 0.22 -0.04 1.64 1.80 1p1dA17 LEU 97 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 1p1dA17 LEU 97 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1p1dA17 LEU 98 H -0.07 0.28 -0.58 -0.55 8.37 7.45 1p1dA17 LEU 98 HA -0.20 0.01 0.37 -0.75 4.35 3.78 1p1dA17 LEU 98 HB2 -0.06 0.17 0.24 -0.04 1.64 1.95 1p1dA17 LEU 98 HB3 -0.08 -0.01 0.01 -0.04 1.64 1.51 1p1dA17 LEU 98 HG -0.07 0.07 0.01 -0.04 1.64 1.62 1p1dA17 LEU 98 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1p1dA17 LEU 98 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1p1dA17 ARG 99 H -0.07 0.50 -0.05 -0.55 8.46 8.29 1p1dA17 ARG 99 HA -0.05 0.02 0.37 -0.75 4.34 3.91 1p1dA17 ARG 99 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.90 1p1dA17 ARG 99 HB3 -0.03 0.06 0.17 -0.04 1.80 1.95 1p1dA17 ARG 99 HG2 -0.04 0.13 -0.19 -0.04 1.67 1.53 1p1dA17 ARG 99 HG3 -0.02 -0.07 -0.08 -0.04 1.67 1.45 1p1dA17 ARG 99 HD2 -0.03 -0.07 0.03 -0.04 3.22 3.11 1p1dA17 ARG 99 HD3 -0.04 0.07 0.26 -0.04 3.22 3.46 1p1dA17 ASP 100 H -0.08 0.29 -0.84 -0.55 8.40 7.23 1p1dA17 ASP 100 HA -0.05 0.11 0.87 -0.75 4.63 4.81 1p1dA17 ASP 100 HB2 -0.05 0.09 0.09 -0.04 2.71 2.81 1p1dA17 ASP 100 HB3 -0.03 -0.08 0.19 -0.04 2.70 2.74 1p1dA17 SER 101 H -0.19 0.61 -0.28 -0.55 8.46 8.06 1p1dA17 SER 101 HA -0.11 0.11 0.90 -0.75 4.49 4.64 1p1dA17 SER 101 HB2 -0.33 0.10 0.28 -0.04 3.95 3.96 1p1dA17 SER 101 HB3 -0.42 -0.13 0.11 -0.04 3.93 3.45 1p1dA17 SER 102 H -0.08 0.21 -0.28 -0.55 8.46 7.76 1p1dA17 SER 102 HA 0.21 0.14 0.84 -0.75 4.49 4.93 1p1dA17 SER 102 HB2 0.11 0.08 0.03 -0.04 3.95 4.12 1p1dA17 SER 102 HB3 0.36 -0.05 0.11 -0.04 3.93 4.32 1p1dA17 ILE 103 H 0.00 0.22 -0.27 -0.55 8.25 7.65 1p1dA17 ILE 103 HA 0.02 0.12 0.43 -0.75 4.18 4.00 1p1dA17 ILE 103 HB 0.00 -0.02 0.07 -0.04 1.89 1.91 1p1dA17 ILE 103 HG12 -0.01 -0.00 0.05 -0.04 1.49 1.49 1p1dA17 ILE 103 HG13 -0.01 -0.15 -0.02 -0.04 1.21 0.99 1p1dA17 ILE 103 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 1p1dA17 ILE 103 HD13 -0.02 0.01 0.13 -0.04 0.88 0.95 1p1dA17 THR 104 H 0.04 0.12 -0.11 -0.55 8.28 7.78 1p1dA17 THR 104 HA 0.03 0.20 0.66 -0.75 4.39 4.52 1p1dA17 THR 104 HB 0.02 0.01 0.11 -0.04 4.32 4.43 1p1dA17 THR 104 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1p1dA17 SER 105 H 0.09 0.03 -0.77 -0.55 8.46 7.27 1p1dA17 SER 105 HA 0.14 0.01 0.33 -0.75 4.49 4.22 1p1dA17 SER 105 HB2 0.03 0.17 -0.38 -0.04 3.95 3.73 1p1dA17 SER 105 HB3 0.01 -0.07 0.31 -0.04 3.93 4.14 1p1dA17 LYS 106 H 0.15 0.10 -0.27 -0.55 8.42 7.84 1p1dA17 LYS 106 HA 0.13 0.19 0.66 -0.75 4.32 4.55 1p1dA17 LYS 106 HB2 0.03 0.11 0.00 -0.04 1.87 1.97 1p1dA17 LYS 106 HB3 0.05 0.05 -0.24 -0.04 1.79 1.60 1p1dA17 LYS 106 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.25 1p1dA17 LYS 106 HG3 0.06 -0.04 -0.22 -0.04 1.46 1.22 1p1dA17 LYS 106 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.53 1p1dA17 LYS 106 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.52 1p1dA17 LYS 106 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1p1dA17 LYS 106 HE3 0.01 0.08 -0.07 -0.04 2.99 2.97 1p1dA17 VAL 107 H 0.15 0.51 0.22 -0.55 8.24 8.57 1p1dA17 VAL 107 HA 0.05 0.07 0.80 -0.75 4.13 4.30 1p1dA17 VAL 107 HB 0.12 -0.09 0.12 -0.04 2.12 2.23 1p1dA17 VAL 107 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1p1dA17 VAL 107 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1p1dA17 THR 108 H 0.03 0.14 0.19 -0.55 8.28 8.10 1p1dA17 THR 108 HA 0.03 0.32 1.03 -0.75 4.39 5.01 1p1dA17 THR 108 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 1p1dA17 THR 108 HG23 0.01 0.02 0.10 -0.04 1.22 1.32 1p1dA17 LEU 109 H 0.01 0.51 0.41 -0.55 8.37 8.75 1p1dA17 LEU 109 HA -0.00 0.27 0.97 -0.75 4.35 4.83 1p1dA17 LEU 109 HB2 -0.01 -0.00 -0.00 -0.04 1.64 1.58 1p1dA17 LEU 109 HB3 -0.00 0.17 0.22 -0.04 1.64 1.99 1p1dA17 LEU 109 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 1p1dA17 LEU 109 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1p1dA17 LEU 109 HD23 0.02 0.09 -0.45 -0.04 0.89 0.51 1p1dA17 GLU 110 H -0.02 0.14 0.38 -0.55 8.60 8.56 1p1dA17 GLU 110 HA -0.05 0.33 1.22 -0.75 4.29 5.04 1p1dA17 GLU 110 HB2 -0.03 -0.15 0.17 -0.04 2.09 2.04 1p1dA17 GLU 110 HB3 -0.04 0.12 0.08 -0.04 1.99 2.11 1p1dA17 GLU 110 HG2 -0.02 0.07 -0.07 -0.04 2.34 2.28 1p1dA17 GLU 110 HG3 -0.01 -0.09 -0.16 -0.04 2.34 2.03 1p1dA17 ILE 111 H -0.14 0.69 0.41 -0.55 8.25 8.66 1p1dA17 ILE 111 HA -0.11 0.26 1.05 -0.75 4.18 4.63 1p1dA17 ILE 111 HB -0.19 0.30 0.16 -0.04 1.89 2.11 1p1dA17 ILE 111 HG12 -0.21 -0.00 -0.08 -0.04 1.49 1.16 1p1dA17 ILE 111 HG13 -0.61 -0.05 -0.24 -0.04 1.21 0.27 1p1dA17 ILE 111 HG23 -0.07 -0.08 -0.27 -0.04 0.93 0.48 1p1dA17 ILE 111 HD13 -0.15 0.03 -0.08 -0.04 0.88 0.63 1p1dA17 GLU 112 H -0.15 0.53 0.32 -0.55 8.60 8.76 1p1dA17 GLU 112 HA -0.22 0.28 1.22 -0.75 4.29 4.81 1p1dA17 GLU 112 HB2 -0.05 -0.09 -0.10 -0.04 2.09 1.81 1p1dA17 GLU 112 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 1p1dA17 GLU 112 HG2 0.04 -0.06 0.00 -0.04 2.34 2.28 1p1dA17 GLU 112 HG3 0.00 0.04 -0.25 -0.04 2.34 2.08 1p1dA17 PHE 113 H 0.23 0.80 0.41 -0.55 8.34 9.23 1p1dA17 PHE 113 HA -0.01 0.09 0.54 -0.75 4.62 4.49 1p1dA17 PHE 113 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.16 1p1dA17 PHE 113 HB3 -0.00 0.13 -0.06 -0.04 3.06 3.09 1p1dA17 PHE 113 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.06 1p1dA17 PHE 113 HE2 0.01 -0.01 -0.35 -0.04 7.38 6.99 1p1dA17 PHE 113 HZ 0.02 -0.02 -0.29 -0.04 7.32 6.99 1p1dA17 ASP 114 H 0.09 0.14 0.10 -0.55 8.40 8.18 1p1dA17 ASP 114 HA -0.04 0.13 0.55 -0.75 4.63 4.52 1p1dA17 ASP 114 HB2 -0.03 0.01 -0.04 -0.04 2.71 2.61 1p1dA17 ASP 114 HB3 -0.05 0.04 -0.16 -0.04 2.70 2.49 1p1dA17 VAL 115 H -0.21 0.24 0.04 -0.55 8.24 7.76 1p1dA17 VAL 115 HA -0.27 0.07 0.84 -0.75 4.13 4.01 1p1dA17 VAL 115 HB -0.20 0.16 0.05 -0.04 2.12 2.08 1p1dA17 VAL 115 HG13 -0.22 -0.00 -0.11 -0.04 0.97 0.60 1p1dA17 VAL 115 HG23 -0.50 0.05 0.20 -0.04 0.95 0.66 1p1dA17 ALA 116 H -0.16 0.21 -0.02 -0.55 8.40 7.88 1p1dA17 ALA 116 HA -0.05 0.13 0.48 -0.75 4.34 4.16 1p1dA17 ALA 116 HB3 -0.04 0.02 -0.12 -0.04 1.41 1.23 1p1dA17 GLU 117 H -0.01 0.16 0.13 -0.55 8.60 8.33 1p1dA17 GLU 117 HA -0.03 0.22 0.85 -0.75 4.29 4.58 1p1dA17 GLU 117 HB2 0.00 -0.08 -0.09 -0.04 2.09 1.89 1p1dA17 GLU 117 HB3 -0.00 0.07 0.08 -0.04 1.99 2.09 1p1dA17 GLU 117 HG2 -0.06 -0.11 -0.67 -0.04 2.34 1.46 1p1dA17 GLU 117 HG3 -0.02 0.10 -0.09 -0.04 2.34 2.28 1p1dA17 SER 118 H -0.01 -0.03 0.09 -0.55 8.46 7.97 1p1dA17 SER 118 HA -0.02 0.02 0.38 -0.75 4.49 4.12 1p1dA17 SER 118 HB2 -0.01 0.04 -0.39 -0.04 3.95 3.55 1p1dA17 SER 118 HB3 -0.01 0.03 0.46 -0.04 3.93 4.36 1p1dA17 VAL 119 H -0.00 0.08 0.19 -0.55 8.24 7.96 1p1dA17 VAL 119 HA -0.05 0.04 0.90 -0.75 4.13 4.26 1p1dA17 VAL 119 HB -0.13 0.04 -0.02 -0.04 2.12 1.96 1p1dA17 VAL 119 HG13 0.24 0.00 -0.12 -0.04 0.97 1.04 1p1dA17 VAL 119 HG23 0.16 0.00 0.08 -0.04 0.95 1.15 1p1dA17 ILE 120 H -0.34 0.55 0.24 -0.55 8.25 8.14 1p1dA17 ILE 120 HA -0.25 0.25 1.02 -0.75 4.18 4.45 1p1dA17 ILE 120 HB -0.23 0.05 0.04 -0.04 1.89 1.71 1p1dA17 ILE 120 HG12 -0.11 0.01 0.00 -0.04 1.49 1.35 1p1dA17 ILE 120 HG13 -0.22 0.04 0.23 -0.04 1.21 1.23 1p1dA17 ILE 120 HG23 -0.11 0.04 -0.17 -0.04 0.93 0.66 1p1dA17 ILE 120 HD13 -0.59 -0.03 0.05 -0.04 0.88 0.26 1p1dA17 PRO 121 HA -0.44 0.00 0.63 -0.51 4.44 4.12 1p1dA17 PRO 121 HB2 0.05 -0.06 0.00 -0.04 2.28 2.24 1p1dA17 PRO 121 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 1p1dA17 PRO 121 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1p1dA17 PRO 121 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1p1dA17 PRO 121 HD2 -0.17 0.12 0.25 -0.04 3.68 3.84 1p1dA17 PRO 121 HD3 -0.26 0.25 -0.01 -0.04 3.65 3.59 1p1dA17 SER 122 H -0.01 -0.05 0.09 -0.55 8.46 7.94 1p1dA17 SER 122 HA -0.04 0.10 0.47 -0.75 4.49 4.27 1p1dA17 SER 122 HB2 -0.08 0.06 0.04 -0.04 3.95 3.93 1p1dA17 SER 122 HB3 -0.06 -0.02 0.20 -0.04 3.93 4.00 1p1dA17 SER 123 H 0.05 -0.05 0.04 -0.55 8.46 7.96 1p1dA17 SER 123 HA 0.06 -0.10 0.30 -0.75 4.49 4.00 1p1dA17 SER 123 HB2 0.02 0.14 0.15 -0.04 3.95 4.22 1p1dA17 SER 123 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 1p1dA17 GLY 124 H 0.06 0.02 -0.12 -0.55 8.43 7.85 1p1dA17 GLY 124 HA2 0.04 0.24 0.50 -0.51 4.01 4.29 1p1dA17 GLY 124 HA3 0.04 0.22 0.71 -0.51 4.01 4.47 1p1dA17 THR 125 H 0.07 0.35 -0.87 -0.55 8.28 7.28 1p1dA17 THR 125 HA 0.15 0.37 0.96 -0.75 4.39 5.12 1p1dA17 THR 125 HB 0.19 -0.00 0.04 -0.04 4.32 4.50 1p1dA17 THR 125 HG23 0.17 0.00 -0.09 -0.04 1.22 1.26 1p1dA17 PHE 126 H 0.27 0.67 0.05 -0.55 8.34 8.77 1p1dA17 PHE 126 HA 0.03 0.20 0.93 -0.75 4.62 5.03 1p1dA17 PHE 126 HB2 0.03 -0.15 -0.12 -0.04 3.15 2.86 1p1dA17 PHE 126 HB3 0.05 -0.01 -0.05 -0.04 3.06 3.01 1p1dA17 PHE 126 HD2 0.03 -0.09 -0.37 -0.04 7.28 6.82 1p1dA17 PHE 126 HE2 0.01 -0.00 -0.17 -0.04 7.38 7.17 1p1dA17 PHE 126 HZ 0.00 0.08 -0.13 -0.04 7.32 7.24 1p1dA17 HIS 127 H -0.24 0.56 0.21 -0.55 8.41 8.39 1p1dA17 HIS 127 HA 0.07 0.38 0.83 -0.75 4.63 5.16 1p1dA17 HIS 127 HB2 -0.10 0.01 0.03 -0.04 3.26 3.17 1p1dA17 HIS 127 HB3 -0.02 -0.07 -0.15 -0.04 3.20 2.91 1p1dA17 HIS 127 HD2 0.01 -0.25 -0.91 -0.04 6.97 5.78 1p1dA17 HIS 127 HE1 -0.02 0.00 -0.09 -0.04 7.75 7.61 1p1dA17 VAL 128 H 0.14 0.21 0.12 -0.55 8.24 8.16 1p1dA17 VAL 128 HA 0.12 0.15 0.93 -0.75 4.13 4.58 1p1dA17 VAL 128 HB 0.10 -0.10 0.24 -0.04 2.12 2.32 1p1dA17 VAL 128 HG13 0.11 0.03 -0.15 -0.04 0.97 0.93 1p1dA17 VAL 128 HG23 0.29 0.07 -0.13 -0.04 0.95 1.13 1p1dA17 LYS 129 H 0.02 0.32 0.05 -0.55 8.42 8.26 1p1dA17 LYS 129 HA 0.02 0.00 0.55 -0.75 4.32 4.15 1p1dA17 LYS 129 HB2 -0.00 0.36 0.29 -0.04 1.87 2.47 1p1dA17 LYS 129 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1p1dA17 LYS 129 HG2 0.02 -0.07 -0.09 -0.04 1.46 1.29 1p1dA17 LYS 129 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1p1dA17 LYS 129 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1p1dA17 LYS 129 HD3 0.00 0.04 -0.03 -0.04 1.68 1.66 1p1dA17 LYS 129 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1p1dA17 LYS 129 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1p1dA17 LEU 130 H 0.02 0.50 0.27 -0.55 8.37 8.62 1p1dA17 LEU 130 HA 0.01 0.32 0.93 -0.75 4.35 4.85 1p1dA17 LEU 130 HB2 0.02 -0.07 0.17 -0.04 1.64 1.71 1p1dA17 LEU 130 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1p1dA17 LEU 130 HG 0.03 0.04 -0.41 -0.04 1.64 1.25 1p1dA17 LEU 130 HD13 0.04 0.05 0.07 -0.04 0.93 1.05 1p1dA17 LEU 130 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 1p1dA17 PRO 131 HA 0.00 0.10 0.49 -0.51 4.44 4.52 1p1dA17 PRO 131 HB2 0.00 -0.04 0.14 -0.04 2.28 2.34 1p1dA17 PRO 131 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 1p1dA17 PRO 131 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1p1dA17 PRO 131 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1p1dA17 PRO 131 HD2 -0.00 0.01 0.23 -0.04 3.68 3.87 1p1dA17 PRO 131 HD3 0.00 0.48 0.29 -0.04 3.65 4.38 1p1dA17 LYS 132 H 0.01 0.18 -0.35 -0.55 8.42 7.70 1p1dA17 LYS 132 HA 0.01 0.10 0.62 -0.75 4.32 4.29 1p1dA17 LYS 132 HB2 0.00 -0.17 0.10 -0.04 1.87 1.76 1p1dA17 LYS 132 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 1p1dA17 LYS 132 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 1p1dA17 LYS 132 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 1p1dA17 LYS 132 HD2 -0.00 0.16 -0.19 -0.04 1.69 1.61 1p1dA17 LYS 132 HD3 0.00 0.06 0.05 -0.04 1.68 1.76 1p1dA17 LYS 132 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1p1dA17 LYS 132 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1p1dA17 LYS 133 H 0.02 0.12 0.06 -0.55 8.42 8.06 1p1dA17 LYS 133 HA 0.03 0.25 0.77 -0.75 4.32 4.63 1p1dA17 LYS 133 HB2 0.05 -0.08 0.07 -0.04 1.87 1.86 1p1dA17 LYS 133 HB3 0.03 0.08 -0.14 -0.04 1.79 1.72 1p1dA17 LYS 133 HG2 0.03 0.05 -0.11 -0.04 1.46 1.38 1p1dA17 LYS 133 HG3 0.04 -0.02 -0.20 -0.04 1.46 1.24 1p1dA17 LYS 133 HD2 0.05 0.09 -0.58 -0.04 1.69 1.21 1p1dA17 LYS 133 HD3 0.11 -0.05 -0.46 -0.04 1.68 1.24 1p1dA17 LYS 133 HE2 0.06 -0.06 0.01 -0.04 2.99 2.96 1p1dA17 LYS 133 HE3 0.03 0.06 -0.06 -0.04 2.99 2.98 1p1dA17 HIS 134 H 0.12 0.09 0.07 -0.55 8.41 8.15 1p1dA17 HIS 134 HA 0.00 0.13 0.38 -0.75 4.63 4.38 1p1dA17 HIS 134 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 1p1dA17 HIS 134 HB3 0.00 -0.14 0.17 -0.04 3.20 3.18 1p1dA17 HIS 134 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 1p1dA17 HIS 134 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 1p1dA17 SER 135 H 0.20 0.08 -0.08 -0.55 8.46 8.11 1p1dA17 SER 135 HA 0.09 0.23 0.83 -0.75 4.49 4.89 1p1dA17 SER 135 HB2 0.19 -0.07 0.07 -0.04 3.95 4.10 1p1dA17 SER 135 HB3 0.08 -0.01 0.03 -0.04 3.93 3.99 1p1dA17 VAL 136 H 0.04 0.33 0.01 -0.55 8.24 8.07 1p1dA17 VAL 136 HA 0.02 0.16 0.77 -0.75 4.13 4.33 1p1dA17 VAL 136 HB 0.03 -0.09 -0.09 -0.04 2.12 1.93 1p1dA17 VAL 136 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1p1dA17 VAL 136 HG23 0.02 0.07 -0.06 -0.04 0.95 0.94 1p1dA17 GLU 137 H 0.02 0.20 0.12 -0.55 8.60 8.40 1p1dA17 GLU 137 HA 0.01 0.01 0.47 -0.75 4.29 4.04 1p1dA17 GLU 137 HB2 0.01 -0.11 0.05 -0.04 2.09 2.00 1p1dA17 GLU 137 HB3 0.01 0.04 0.11 -0.04 1.99 2.10 1p1dA17 GLU 137 HG2 0.01 0.15 0.10 -0.04 2.34 2.56 1p1dA17 GLU 137 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 1p1dA17 LEU 138 H 0.01 0.06 0.24 -0.55 8.37 8.14 1p1dA17 LEU 138 HA 0.02 0.19 0.83 -0.75 4.35 4.64 1p1dA17 LEU 138 HB2 0.01 0.08 0.19 -0.04 1.64 1.88 1p1dA17 LEU 138 HB3 0.02 -0.13 0.06 -0.04 1.64 1.55 1p1dA17 LEU 138 HG 0.02 -0.11 0.06 -0.04 1.64 1.56 1p1dA17 LEU 138 HD13 0.02 0.05 -0.03 -0.04 0.93 0.92 1p1dA17 LEU 138 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1p1dA17 GLY 139 H 0.01 0.07 0.17 -0.55 8.43 8.13 1p1dA17 GLY 139 HA2 0.00 0.06 0.28 -0.51 4.01 3.85 1p1dA17 GLY 139 HA3 0.01 0.17 0.79 -0.51 4.01 4.47 1p1dA17 ILE 140 H 0.01 0.02 0.02 -0.55 8.25 7.74 1p1dA17 ILE 140 HA -0.00 0.32 1.11 -0.75 4.18 4.86 1p1dA17 ILE 140 HB 0.01 0.03 -0.11 -0.04 1.89 1.78 1p1dA17 ILE 140 HG12 0.02 -0.03 -0.21 -0.04 1.49 1.23 1p1dA17 ILE 140 HG13 0.01 -0.06 0.06 -0.04 1.21 1.18 1p1dA17 ILE 140 HG23 0.03 0.01 -0.04 -0.04 0.93 0.88 1p1dA17 ILE 140 HD13 0.02 0.03 -0.04 -0.04 0.88 0.85 1p1dA17 THR 141 H -0.00 0.68 0.39 -0.55 8.28 8.80 1p1dA17 THR 141 HA -0.00 0.17 0.95 -0.75 4.39 4.75 1p1dA17 THR 141 HB -0.01 -0.17 -0.00 -0.04 4.32 4.10 1p1dA17 THR 141 HG23 -0.00 0.07 -0.06 -0.04 1.22 1.19 1p1dA17 ILE 142 H -0.00 0.16 0.16 -0.55 8.25 8.01 1p1dA17 ILE 142 HA 0.00 0.21 0.86 -0.75 4.18 4.49 1p1dA17 ILE 142 HB -0.00 -0.01 -0.03 -0.04 1.89 1.81 1p1dA17 ILE 142 HG12 0.00 0.02 -0.16 -0.04 1.49 1.31 1p1dA17 ILE 142 HG13 0.00 -0.08 -0.23 -0.04 1.21 0.86 1p1dA17 ILE 142 HG23 0.00 0.02 0.01 -0.04 0.93 0.92 1p1dA17 ILE 142 HD13 0.00 0.01 -0.10 -0.04 0.88 0.74 1p1dA17 SER 143 H -0.00 0.31 0.32 -0.55 8.46 8.55 1p1dA17 SER 143 HA -0.00 0.05 0.51 -0.75 4.49 4.30 1p1dA17 SER 143 HB2 -0.00 -0.02 -0.16 -0.04 3.95 3.73 1p1dA17 SER 143 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 1p1dA17 SER 144 H -0.00 0.22 0.02 -0.55 8.46 8.16 1p1dA17 SER 144 HA -0.00 0.30 0.90 -0.75 4.49 4.94 1p1dA17 SER 144 HB2 -0.00 -0.10 -0.03 -0.04 3.95 3.78 1p1dA17 SER 144 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1p1dA17 PRO 145 HA -0.00 0.08 0.30 -0.51 4.44 4.31 1p1dA17 PRO 145 HB2 0.00 -0.09 0.09 -0.04 2.28 2.24 1p1dA17 PRO 145 HB3 0.00 0.07 0.02 -0.04 2.02 2.07 1p1dA17 PRO 145 HG2 0.00 0.04 -0.03 -0.04 2.03 2.00 1p1dA17 PRO 145 HG3 -0.00 0.07 -0.06 -0.04 2.03 2.00 1p1dA17 PRO 145 HD2 0.00 0.12 0.01 -0.04 3.68 3.77 1p1dA17 PRO 145 HD3 -0.00 0.19 -0.16 -0.04 3.65 3.64 1p1dA17 SER 146 H 0.00 0.05 -0.07 -0.55 8.46 7.90 1p1dA17 SER 146 HA -0.00 0.20 0.61 -0.75 4.49 4.54 1p1dA17 SER 146 HB2 0.00 -0.18 0.14 -0.04 3.95 3.87 1p1dA17 SER 146 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 1p1dA17 SER 147 H -0.00 0.06 0.06 -0.55 8.46 8.03 1p1dA17 SER 147 HA -0.00 -0.07 0.35 -0.75 4.49 4.02 1p1dA17 SER 147 HB2 -0.00 0.10 -0.35 -0.04 3.95 3.66 1p1dA17 SER 147 HB3 -0.00 0.17 0.16 -0.04 3.93 4.21 1p1dA17 ARG 148 H -0.00 0.01 -0.39 -0.55 8.46 7.52 1p1dA17 ARG 148 HA -0.00 0.20 0.81 -0.75 4.34 4.59 1p1dA17 ARG 148 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 1p1dA17 ARG 148 HB3 -0.00 -0.01 0.15 -0.04 1.80 1.89 1p1dA17 ARG 148 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 1p1dA17 ARG 148 HG3 -0.00 0.18 -0.63 -0.04 1.67 1.18 1p1dA17 ARG 148 HD2 -0.00 0.20 0.04 -0.04 3.22 3.42 1p1dA17 ARG 148 HD3 -0.00 -0.09 -0.01 -0.04 3.22 3.08 1p1dA17 LYS 149 H -0.00 0.10 -0.18 -0.55 8.42 7.78 1p1dA17 LYS 149 HA -0.00 0.10 0.34 -0.75 4.32 4.01 1p1dA17 LYS 149 HB2 -0.00 0.09 -0.07 -0.04 1.87 1.85 1p1dA17 LYS 149 HB3 -0.00 0.24 0.24 -0.04 1.79 2.23 1p1dA17 LYS 149 HG2 0.00 0.07 -0.20 -0.04 1.46 1.28 1p1dA17 LYS 149 HG3 -0.00 -0.34 -0.58 -0.04 1.46 0.50 1p1dA17 LYS 149 HD2 -0.00 -0.22 -0.21 -0.04 1.69 1.21 1p1dA17 LYS 149 HD3 -0.00 0.17 -0.66 -0.04 1.68 1.15 1p1dA17 LYS 149 HE2 0.00 0.15 -0.24 -0.04 2.99 2.86 1p1dA17 LYS 149 HE3 0.00 -0.00 -0.14 -0.04 2.99 2.81 1p1dA17 PRO 150 HA -0.00 -0.08 0.39 -0.51 4.44 4.24 1p1dA17 PRO 150 HB2 -0.00 0.08 0.19 -0.04 2.28 2.51 1p1dA17 PRO 150 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1p1dA17 PRO 150 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1p1dA17 PRO 150 HG3 -0.00 0.01 0.09 -0.04 2.03 2.08 1p1dA17 PRO 150 HD2 -0.00 0.15 0.17 -0.04 3.68 3.96 1p1dA17 PRO 150 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 1p1dA17 GLY 151 H -0.00 -0.13 0.30 -0.55 8.43 8.06 1p1dA17 GLY 151 HA2 -0.00 0.42 0.21 -0.51 4.01 4.12 1p1dA17 GLY 151 HA3 -0.00 0.19 0.91 -0.51 4.01 4.60 1p1dA17 ASP 152 H -0.00 -0.14 0.28 -0.55 8.40 7.99 1p1dA17 ASP 152 HA -0.00 0.05 0.42 -0.75 4.63 4.35 1p1dA17 ASP 152 HB2 -0.00 -0.11 0.20 -0.04 2.71 2.76 1p1dA17 ASP 152 HB3 -0.00 -0.03 0.24 -0.04 2.70 2.86 1p1dA17 PRO 153 HA 0.00 0.21 0.47 -0.51 4.44 4.61 1p1dA17 PRO 153 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1p1dA17 PRO 153 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 1p1dA17 PRO 153 HG2 0.00 -0.08 0.06 -0.04 2.03 1.98 1p1dA17 PRO 153 HG3 0.00 0.07 0.09 -0.04 2.03 2.16 1p1dA17 PRO 153 HD2 0.00 -0.22 0.28 -0.04 3.68 3.70 1p1dA17 PRO 153 HD3 0.00 0.25 0.22 -0.04 3.65 4.08 1p1dA17 LEU 154 H 0.00 0.34 0.29 -0.55 8.37 8.45 1p1dA17 LEU 154 HA -0.00 0.26 1.06 -0.75 4.35 4.92 1p1dA17 LEU 154 HB2 -0.00 0.14 0.07 -0.04 1.64 1.81 1p1dA17 LEU 154 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.52 1p1dA17 LEU 154 HG -0.00 -0.06 -0.10 -0.04 1.64 1.43 1p1dA17 LEU 154 HD13 -0.00 0.02 0.06 -0.04 0.93 0.97 1p1dA17 LEU 154 HD23 -0.00 0.05 -0.45 -0.04 0.89 0.44 1p1dA17 VAL 155 H 0.00 0.44 0.36 -0.55 8.24 8.50 1p1dA17 VAL 155 HA 0.00 0.18 0.82 -0.75 4.13 4.38 1p1dA17 VAL 155 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 1p1dA17 VAL 155 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1p1dA17 VAL 155 HG23 -0.00 0.07 -0.22 -0.04 0.95 0.76 1p1dA17 ILE 156 H 0.00 0.12 0.24 -0.55 8.25 8.06 1p1dA17 ILE 156 HA 0.00 0.25 0.64 -0.75 4.18 4.31 1p1dA17 ILE 156 HB 0.00 -0.06 0.03 -0.04 1.89 1.82 1p1dA17 ILE 156 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1p1dA17 ILE 156 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 1p1dA17 ILE 156 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1p1dA17 ILE 156 HD13 -0.00 -0.03 0.10 -0.04 0.88 0.91 1p1dA17 SER 157 H -0.00 0.55 0.22 -0.55 8.46 8.69 1p1dA17 SER 157 HA -0.00 0.20 0.76 -0.75 4.49 4.68 1p1dA17 SER 157 HB2 -0.00 0.04 -0.63 -0.04 3.95 3.31 1p1dA17 SER 157 HB3 -0.01 -0.04 -0.19 -0.04 3.93 3.66 1p1dA17 ASP 158 H -0.01 0.06 0.21 -0.55 8.40 8.12 1p1dA17 ASP 158 HA -0.03 0.08 0.41 -0.75 4.63 4.34 1p1dA17 ASP 158 HB2 -0.01 -0.09 -0.39 -0.04 2.71 2.18 1p1dA17 ASP 158 HB3 -0.02 0.02 -0.12 -0.04 2.70 2.53 1p1dA17 ILE 159 H -0.07 0.26 0.21 -0.55 8.25 8.10 1p1dA17 ILE 159 HA -0.06 0.38 1.04 -0.75 4.18 4.78 1p1dA17 ILE 159 HB -0.32 0.01 0.01 -0.04 1.89 1.55 1p1dA17 ILE 159 HG12 0.01 0.02 -0.14 -0.04 1.49 1.34 1p1dA17 ILE 159 HG13 -0.03 -0.23 -0.59 -0.04 1.21 0.32 1p1dA17 ILE 159 HG23 -0.11 0.01 -0.01 -0.04 0.93 0.78 1p1dA17 ILE 159 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.75 1p1dA17 LYS 160 H -0.07 0.37 0.33 -0.55 8.42 8.50 1p1dA17 LYS 160 HA -0.11 0.16 0.89 -0.75 4.32 4.52 1p1dA17 LYS 160 HB2 -0.02 0.03 0.04 -0.04 1.87 1.88 1p1dA17 LYS 160 HB3 -0.03 0.03 -0.17 -0.04 1.79 1.57 1p1dA17 LYS 160 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 1p1dA17 LYS 160 HG3 -0.00 -0.05 0.25 -0.04 1.46 1.61 1p1dA17 LYS 160 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.53 1p1dA17 LYS 160 HD3 0.03 -0.06 -0.82 -0.04 1.68 0.79 1p1dA17 LYS 160 HE2 0.01 0.03 -0.22 -0.04 2.99 2.77 1p1dA17 LYS 160 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 1p1dA17 LYS 161 H -0.00 0.19 0.12 -0.55 8.42 8.17 1p1dA17 LYS 161 HA 0.15 0.08 0.56 -0.75 4.32 4.36 1p1dA17 LYS 161 HB2 0.08 -0.04 0.25 -0.04 1.87 2.12 1p1dA17 LYS 161 HB3 0.14 0.02 0.30 -0.04 1.79 2.20 1p1dA17 LYS 161 HG2 0.33 -0.06 -0.04 -0.04 1.46 1.64 1p1dA17 LYS 161 HG3 0.20 0.01 0.06 -0.04 1.46 1.69 1p1dA17 LYS 161 HD2 0.23 0.25 0.01 -0.04 1.69 2.13 1p1dA17 LYS 161 HD3 0.32 -0.02 -0.10 -0.04 1.68 1.84 1p1dA17 LYS 161 HE2 0.23 0.03 -0.23 -0.04 2.99 2.98 1p1dA17 LYS 161 HE3 0.17 -0.08 -0.20 -0.04 2.99 2.84 1p1dA17 GLY 162 H 0.08 0.35 0.21 -0.55 8.43 8.52 1p1dA17 GLY 162 HA2 0.09 0.23 0.92 -0.51 4.01 4.74 1p1dA17 GLY 162 HA3 0.05 -0.04 0.21 -0.51 4.01 3.71 1p1dA17 SER 163 H 0.06 0.02 0.26 -0.55 8.46 8.25 1p1dA17 SER 163 HA 0.05 0.36 1.01 -0.75 4.49 5.16 1p1dA17 SER 163 HB2 0.03 -0.07 -0.03 -0.04 3.95 3.83 1p1dA17 SER 163 HB3 0.03 -0.20 0.30 -0.04 3.93 4.02 1p1dA17 VAL 164 H 0.01 0.26 0.17 -0.55 8.24 8.14 1p1dA17 VAL 164 HA -0.06 0.08 0.30 -0.75 4.13 3.70 1p1dA17 VAL 164 HB -0.02 0.01 0.00 -0.04 2.12 2.08 1p1dA17 VAL 164 HG13 -0.03 0.04 0.05 -0.04 0.97 0.99 1p1dA17 VAL 164 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 1p1dA17 ALA 165 H 0.02 0.13 -0.50 -0.55 8.40 7.50 1p1dA17 ALA 165 HA 0.03 0.04 0.29 -0.75 4.34 3.95 1p1dA17 ALA 165 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 1p1dA17 HIS 166 H 0.13 0.28 0.01 -0.55 8.41 8.28 1p1dA17 HIS 166 HA -0.00 0.04 0.43 -0.75 4.63 4.34 1p1dA17 HIS 166 HB2 0.01 0.03 0.00 -0.04 3.26 3.27 1p1dA17 HIS 166 HB3 0.01 0.07 -0.11 -0.04 3.20 3.12 1p1dA17 HIS 166 HD2 0.04 0.03 -0.12 -0.04 6.97 6.87 1p1dA17 HIS 166 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1p1dA17 ARG 167 H 0.00 0.20 -0.49 -0.55 8.46 7.62 1p1dA17 ARG 167 HA -0.18 0.05 0.27 -0.75 4.34 3.73 1p1dA17 ARG 167 HB2 -0.13 -0.01 -0.00 -0.04 1.90 1.72 1p1dA17 ARG 167 HB3 -0.16 0.04 -0.16 -0.04 1.80 1.48 1p1dA17 ARG 167 HG2 -0.52 0.03 -0.11 -0.04 1.67 1.03 1p1dA17 ARG 167 HG3 -0.45 0.01 0.06 -0.04 1.67 1.25 1p1dA17 ARG 167 HD2 -1.21 0.05 -0.25 -0.04 3.22 1.76 1p1dA17 ARG 167 HD3 -0.24 -0.08 -0.19 -0.04 3.22 2.66 1p1dA17 THR 168 H -0.03 0.52 -0.47 -0.55 8.28 7.74 1p1dA17 THR 168 HA -0.02 -0.14 0.18 -0.75 4.39 3.66 1p1dA17 THR 168 HB 0.07 -0.09 -0.10 -0.04 4.32 4.16 1p1dA17 THR 168 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 1p1dA17 GLY 169 H -0.11 0.35 -0.70 -0.55 8.43 7.42 1p1dA17 GLY 169 HA2 -0.11 0.02 0.24 -0.51 4.01 3.66 1p1dA17 GLY 169 HA3 -0.04 0.18 0.40 -0.51 4.01 4.04 1p1dA17 THR 170 H -0.08 0.03 -0.08 -0.55 8.28 7.61 1p1dA17 THR 170 HA -0.11 0.08 0.30 -0.75 4.39 3.90 1p1dA17 THR 170 HB -0.04 0.32 0.02 -0.04 4.32 4.58 1p1dA17 THR 170 HG23 0.09 -0.04 -0.39 -0.04 1.22 0.84 1p1dA17 LEU 171 H -0.04 0.08 -0.02 -0.55 8.37 7.85 1p1dA17 LEU 171 HA -0.05 0.02 0.32 -0.75 4.35 3.89 1p1dA17 LEU 171 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1p1dA17 LEU 171 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1p1dA17 LEU 171 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 1p1dA17 LEU 171 HD13 0.05 0.07 -0.04 -0.04 0.93 0.96 1p1dA17 LEU 171 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1p1dA17 GLU 172 H -0.06 0.18 0.33 -0.55 8.60 8.50 1p1dA17 GLU 172 HA 0.03 0.15 0.78 -0.75 4.29 4.49 1p1dA17 GLU 172 HB2 -0.06 0.04 0.08 -0.04 2.09 2.11 1p1dA17 GLU 172 HB3 -0.02 0.01 -0.16 -0.04 1.99 1.79 1p1dA17 GLU 172 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 1p1dA17 GLU 172 HG3 -0.03 0.05 -0.23 -0.04 2.34 2.09 1p1dA17 LEU 173 H 0.02 0.18 0.04 -0.55 8.37 8.06 1p1dA17 LEU 173 HA 0.00 -0.00 0.36 -0.75 4.35 3.96 1p1dA17 LEU 173 HB2 0.00 0.01 0.16 -0.04 1.64 1.77 1p1dA17 LEU 173 HB3 -0.00 0.07 0.03 -0.04 1.64 1.70 1p1dA17 LEU 173 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 1p1dA17 LEU 173 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.87 1p1dA17 LEU 173 HD23 -0.01 0.00 -0.38 -0.04 0.89 0.46 1p1dA17 GLY 174 H -0.01 0.19 0.37 -0.55 8.43 8.43 1p1dA17 GLY 174 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 1p1dA17 GLY 174 HA3 -0.01 0.14 0.65 -0.51 4.01 4.29 1p1dA17 ASP 175 H -0.01 0.01 0.32 -0.55 8.40 8.17 1p1dA17 ASP 175 HA -0.01 0.27 1.06 -0.75 4.63 5.19 1p1dA17 ASP 175 HB2 -0.02 -0.02 0.17 -0.04 2.71 2.80 1p1dA17 ASP 175 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.60 1p1dA17 LYS 176 H 0.01 0.18 0.28 -0.55 8.42 8.34 1p1dA17 LYS 176 HA 0.01 0.32 1.03 -0.75 4.32 4.92 1p1dA17 LYS 176 HB2 0.01 -0.06 0.25 -0.04 1.87 2.03 1p1dA17 LYS 176 HB3 0.01 0.07 0.05 -0.04 1.79 1.88 1p1dA17 LYS 176 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 1p1dA17 LYS 176 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1p1dA17 LYS 176 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1p1dA17 LYS 176 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 1p1dA17 LYS 176 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 1p1dA17 LYS 176 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1p1dA17 LEU 177 H 0.01 0.92 0.41 -0.55 8.37 9.15 1p1dA17 LEU 177 HA 0.01 0.31 0.82 -0.75 4.35 4.74 1p1dA17 LEU 177 HB2 0.00 -0.04 -0.04 -0.04 1.64 1.52 1p1dA17 LEU 177 HB3 -0.00 -0.03 -0.10 -0.04 1.64 1.46 1p1dA17 LEU 177 HG 0.01 -0.04 -0.25 -0.04 1.64 1.32 1p1dA17 LEU 177 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 1p1dA17 LEU 177 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1p1dA17 LEU 178 H -0.01 0.69 0.44 -0.55 8.37 8.94 1p1dA17 LEU 178 HA -0.01 0.19 0.94 -0.75 4.35 4.73 1p1dA17 LEU 178 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.63 1p1dA17 LEU 178 HB3 0.00 0.07 -0.07 -0.04 1.64 1.60 1p1dA17 LEU 178 HG -0.03 -0.01 0.05 -0.04 1.64 1.61 1p1dA17 LEU 178 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.62 1p1dA17 LEU 178 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1p1dA17 ALA 179 H -0.04 0.25 0.35 -0.55 8.40 8.42 1p1dA17 ALA 179 HA -0.03 -0.07 0.88 -0.75 4.34 4.37 1p1dA17 ALA 179 HB3 -0.07 0.07 -0.08 -0.04 1.41 1.29 1p1dA17 ILE 180 H -0.03 0.86 0.18 -0.55 8.25 8.71 1p1dA17 ILE 180 HA -0.03 0.39 0.99 -0.75 4.18 4.77 1p1dA17 ILE 180 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 1p1dA17 ILE 180 HG12 -0.02 -0.16 -0.56 -0.04 1.49 0.71 1p1dA17 ILE 180 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 1p1dA17 ILE 180 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1p1dA17 ILE 180 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 1p1dA17 ASP 181 H -0.04 0.68 0.29 -0.55 8.40 8.79 1p1dA17 ASP 181 HA -0.02 0.02 0.50 -0.75 4.63 4.38 1p1dA17 ASP 181 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.75 1p1dA17 ASP 181 HB3 -0.01 0.06 0.23 -0.04 2.70 2.93 1p1dA17 ASN 182 H -0.02 0.27 0.54 -0.55 8.53 8.77 1p1dA17 ASN 182 HA -0.02 0.21 0.87 -0.75 4.76 5.07 1p1dA17 ASN 182 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 1p1dA17 ASN 182 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 1p1dA17 ASN 182 HD21 -0.01 -0.02 0.13 -0.04 7.03 7.09 1p1dA17 ASN 182 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1p1dA17 ILE 183 H -0.02 0.25 0.29 -0.55 8.25 8.23 1p1dA17 ILE 183 HA -0.01 0.17 0.70 -0.75 4.18 4.28 1p1dA17 ILE 183 HB -0.01 0.02 0.10 -0.04 1.89 1.96 1p1dA17 ILE 183 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.47 1p1dA17 ILE 183 HG13 -0.01 0.00 0.01 -0.04 1.21 1.17 1p1dA17 ILE 183 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1p1dA17 ILE 183 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1p1dA17 ARG 184 H -0.01 0.20 0.20 -0.55 8.46 8.30 1p1dA17 ARG 184 HA -0.02 0.13 1.18 -0.75 4.34 4.88 1p1dA17 ARG 184 HB2 -0.01 0.01 0.15 -0.04 1.90 2.00 1p1dA17 ARG 184 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.76 1p1dA17 ARG 184 HG2 -0.03 0.03 -0.05 -0.04 1.67 1.59 1p1dA17 ARG 184 HG3 -0.02 0.06 -0.43 -0.04 1.67 1.24 1p1dA17 ARG 184 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1p1dA17 ARG 184 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1p1dA17 LEU 185 H -0.01 0.62 0.18 -0.55 8.37 8.61 1p1dA17 LEU 185 HA -0.01 -0.07 0.35 -0.75 4.35 3.87 1p1dA17 LEU 185 HB2 -0.01 0.09 -0.09 -0.04 1.64 1.60 1p1dA17 LEU 185 HB3 -0.00 0.17 -0.09 -0.04 1.64 1.67 1p1dA17 LEU 185 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 1p1dA17 LEU 185 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 1p1dA17 LEU 185 HD23 -0.01 -0.01 -0.44 -0.04 0.89 0.38 1p1dA17 ASP 186 H -0.01 0.05 -0.46 -0.55 8.40 7.43 1p1dA17 ASP 186 HA -0.00 0.09 0.35 -0.75 4.63 4.31 1p1dA17 ASP 186 HB2 -0.00 0.04 0.02 -0.04 2.71 2.73 1p1dA17 ASP 186 HB3 -0.00 0.00 0.09 -0.04 2.70 2.75 1p1dA17 SER 187 H -0.00 0.03 -0.28 -0.55 8.46 7.66 1p1dA17 SER 187 HA -0.00 0.26 0.94 -0.75 4.49 4.93 1p1dA17 SER 187 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 1p1dA17 SER 187 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 1p1dA17 CYS 188 H -0.00 -0.02 -0.04 -0.55 8.50 7.89 1p1dA17 CYS 188 HA -0.00 0.09 0.57 -0.75 4.58 4.47 1p1dA17 CYS 188 HB2 -0.01 0.13 0.08 -0.04 2.97 3.13 1p1dA17 CYS 188 HB3 -0.00 -0.10 0.13 -0.04 2.97 2.95 1p1dA17 SER 189 H -0.00 0.01 0.15 -0.55 8.46 8.07 1p1dA17 SER 189 HA -0.00 0.41 0.93 -0.75 4.49 5.07 1p1dA17 SER 189 HB2 -0.00 -0.17 0.18 -0.04 3.95 3.92 1p1dA17 SER 189 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1p1dA17 MET 190 H -0.00 0.18 0.15 -0.55 8.47 8.25 1p1dA17 MET 190 HA -0.00 0.17 0.38 -0.75 4.52 4.32 1p1dA17 MET 190 HB2 -0.00 0.18 0.08 -0.04 2.15 2.36 1p1dA17 MET 190 HB3 -0.00 -0.08 0.13 -0.04 2.03 2.04 1p1dA17 MET 190 HG2 -0.00 -0.05 -0.33 -0.04 2.63 2.20 1p1dA17 MET 190 HG3 -0.00 0.06 -0.09 -0.04 2.56 2.48 1p1dA17 MET 190 HE3 -0.00 0.01 -0.12 -0.04 2.10 1.94 1p1dA17 GLU 191 H -0.00 0.15 -0.00 -0.55 8.60 8.20 1p1dA17 GLU 191 HA -0.00 0.10 0.32 -0.75 4.29 3.95 1p1dA17 GLU 191 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 1p1dA17 GLU 191 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.97 1p1dA17 GLU 191 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 1p1dA17 GLU 191 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1p1dA17 ASP 192 H -0.00 0.03 -0.81 -0.55 8.40 7.06 1p1dA17 ASP 192 HA -0.00 0.09 0.40 -0.75 4.63 4.36 1p1dA17 ASP 192 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 1p1dA17 ASP 192 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1p1dA17 ALA 193 H -0.00 0.46 -0.04 -0.55 8.40 8.27 1p1dA17 ALA 193 HA -0.01 -0.00 0.27 -0.75 4.34 3.84 1p1dA17 ALA 193 HB3 -0.00 0.04 0.01 -0.04 1.41 1.41 1p1dA17 VAL 194 H -0.00 0.33 -0.65 -0.55 8.24 7.37 1p1dA17 VAL 194 HA -0.00 0.04 0.39 -0.75 4.13 3.80 1p1dA17 VAL 194 HB -0.00 0.23 0.14 -0.04 2.12 2.45 1p1dA17 VAL 194 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 1p1dA17 VAL 194 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1p1dA17 GLN 195 H -0.00 0.51 0.03 -0.55 8.47 8.45 1p1dA17 GLN 195 HA -0.00 0.07 0.54 -0.75 4.36 4.21 1p1dA17 GLN 195 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 1p1dA17 GLN 195 HB3 -0.00 0.09 0.21 -0.04 2.02 2.27 1p1dA17 GLN 195 HG2 -0.01 -0.03 -0.24 -0.04 2.40 2.08 1p1dA17 GLN 195 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 1p1dA17 GLN 195 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 1p1dA17 GLN 195 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1p1dA17 ILE 196 H -0.01 0.59 -0.18 -0.55 8.25 8.10 1p1dA17 ILE 196 HA -0.01 0.07 0.49 -0.75 4.18 3.98 1p1dA17 ILE 196 HB -0.01 0.06 -0.00 -0.04 1.89 1.90 1p1dA17 ILE 196 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 1p1dA17 ILE 196 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 1p1dA17 ILE 196 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.90 1p1dA17 ILE 196 HD13 -0.01 -0.05 -0.35 -0.04 0.88 0.43 1p1dA17 LEU 197 H -0.00 0.25 -0.50 -0.55 8.37 7.57 1p1dA17 LEU 197 HA -0.00 -0.02 0.38 -0.75 4.35 3.96 1p1dA17 LEU 197 HB2 -0.00 0.11 0.35 -0.04 1.64 2.06 1p1dA17 LEU 197 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 1p1dA17 LEU 197 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 1p1dA17 LEU 197 HD13 0.00 -0.05 -0.18 -0.04 0.93 0.66 1p1dA17 LEU 197 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 1p1dA17 GLN 198 H -0.00 0.33 -0.24 -0.55 8.47 8.00 1p1dA17 GLN 198 HA -0.00 0.14 0.62 -0.75 4.36 4.36 1p1dA17 GLN 198 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 1p1dA17 GLN 198 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1p1dA17 GLN 198 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1p1dA17 GLN 198 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 1p1dA17 GLN 198 HE21 -0.00 0.68 -0.03 -0.04 6.97 7.58 1p1dA17 GLN 198 HE22 -0.00 -0.11 -0.16 -0.04 7.69 7.37 1p1dA17 GLN 199 H -0.01 0.59 0.01 -0.55 8.47 8.51 1p1dA17 GLN 199 HA -0.02 0.03 0.41 -0.75 4.36 4.03 1p1dA17 GLN 199 HB2 -0.01 0.12 0.19 -0.04 2.15 2.41 1p1dA17 GLN 199 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.00 1p1dA17 GLN 199 HG2 -0.02 0.00 0.16 -0.04 2.40 2.50 1p1dA17 GLN 199 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 1p1dA17 GLN 199 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1p1dA17 GLN 199 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1p1dA17 CYS 200 H -0.01 0.17 -1.02 -0.55 8.50 7.09 1p1dA17 CYS 200 HA -0.01 0.09 0.53 -0.75 4.58 4.43 1p1dA17 CYS 200 HB2 -0.01 0.21 0.10 -0.04 2.97 3.23 1p1dA17 CYS 200 HB3 -0.01 -0.17 0.04 -0.04 2.97 2.80 1p1dA17 GLU 201 H -0.03 0.36 -0.88 -0.55 8.60 7.50 1p1dA17 GLU 201 HA -0.01 0.03 0.43 -0.75 4.29 3.99 1p1dA17 GLU 201 HB2 -0.06 0.13 0.18 -0.04 2.09 2.30 1p1dA17 GLU 201 HB3 -0.04 0.10 0.19 -0.04 1.99 2.19 1p1dA17 GLU 201 HG2 -0.06 0.06 0.06 -0.04 2.34 2.37 1p1dA17 GLU 201 HG3 -0.06 -0.07 0.05 -0.04 2.34 2.21 1p1dA17 ASP 202 H -0.01 0.52 -0.01 -0.55 8.40 8.36 1p1dA17 ASP 202 HA -0.00 0.26 0.34 -0.75 4.63 4.48 1p1dA17 ASP 202 HB2 -0.01 -0.07 -0.37 -0.04 2.71 2.22 1p1dA17 ASP 202 HB3 -0.00 -0.04 -0.08 -0.04 2.70 2.53 1p1dA17 LEU 203 H -0.00 0.24 0.03 -0.55 8.37 8.09 1p1dA17 LEU 203 HA 0.00 0.15 0.61 -0.75 4.35 4.36 1p1dA17 LEU 203 HB2 0.00 0.25 0.21 -0.04 1.64 2.06 1p1dA17 LEU 203 HB3 -0.00 -0.07 -0.13 -0.04 1.64 1.41 1p1dA17 LEU 203 HG 0.01 0.02 -0.26 -0.04 1.64 1.37 1p1dA17 LEU 203 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1p1dA17 LEU 203 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.63 1p1dA17 VAL 204 H 0.01 0.51 0.31 -0.55 8.24 8.51 1p1dA17 VAL 204 HA -0.00 0.09 0.95 -0.75 4.13 4.42 1p1dA17 VAL 204 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 1p1dA17 VAL 204 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1p1dA17 VAL 204 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 1p1dA17 LYS 205 H -0.00 0.13 0.21 -0.55 8.42 8.19 1p1dA17 LYS 205 HA 0.02 0.37 0.79 -0.75 4.32 4.75 1p1dA17 LYS 205 HB2 0.01 0.11 0.02 -0.04 1.87 1.96 1p1dA17 LYS 205 HB3 -0.03 -0.16 0.26 -0.04 1.79 1.83 1p1dA17 LYS 205 HG2 -0.03 -0.08 -0.34 -0.04 1.46 0.97 1p1dA17 LYS 205 HG3 0.07 0.04 -0.19 -0.04 1.46 1.33 1p1dA17 LYS 205 HD2 -0.03 0.11 -0.02 -0.04 1.69 1.72 1p1dA17 LYS 205 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.48 1p1dA17 LYS 205 HE2 0.17 0.01 -0.06 -0.04 2.99 3.08 1p1dA17 LYS 205 HE3 0.09 -0.00 -0.08 -0.04 2.99 2.95 1p1dA17 LEU 206 H 0.04 0.56 0.24 -0.55 8.37 8.67 1p1dA17 LEU 206 HA 0.00 0.13 0.74 -0.75 4.35 4.47 1p1dA17 LEU 206 HB2 0.07 0.05 0.25 -0.04 1.64 1.96 1p1dA17 LEU 206 HB3 0.06 -0.01 0.01 -0.04 1.64 1.67 1p1dA17 LEU 206 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 1p1dA17 LEU 206 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1p1dA17 LEU 206 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1p1dA17 LYS 207 H -0.05 0.58 0.31 -0.55 8.42 8.71 1p1dA17 LYS 207 HA -0.06 0.19 0.63 -0.75 4.32 4.33 1p1dA17 LYS 207 HB2 -0.25 0.06 0.01 -0.04 1.87 1.65 1p1dA17 LYS 207 HB3 -0.10 -0.37 0.33 -0.04 1.79 1.61 1p1dA17 LYS 207 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.21 1p1dA17 LYS 207 HG3 -0.60 0.06 -0.17 -0.04 1.46 0.71 1p1dA17 LYS 207 HD2 -1.25 0.03 -0.14 -0.04 1.69 0.29 1p1dA17 LYS 207 HD3 -0.31 -0.04 -0.13 -0.04 1.68 1.16 1p1dA17 LYS 207 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.83 1p1dA17 LYS 207 HE3 0.02 0.04 -0.09 -0.04 2.99 2.92 1p1dA17 ILE 208 H 0.16 0.78 0.28 -0.55 8.25 8.93 1p1dA17 ILE 208 HA 0.04 0.27 0.77 -0.75 4.18 4.51 1p1dA17 ILE 208 HB 0.03 -0.06 0.03 -0.04 1.89 1.84 1p1dA17 ILE 208 HG12 0.22 0.04 0.05 -0.04 1.49 1.76 1p1dA17 ILE 208 HG13 -0.03 -0.06 -0.11 -0.04 1.21 0.97 1p1dA17 ILE 208 HG23 0.02 -0.04 -0.30 -0.04 0.93 0.58 1p1dA17 ILE 208 HD13 0.20 -0.05 -0.11 -0.04 0.88 0.87 1p1dA17 ARG 209 H 0.03 0.03 0.28 -0.55 8.46 8.25 1p1dA17 ARG 209 HA 0.07 0.48 0.98 -0.75 4.34 5.12 1p1dA17 ARG 209 HB2 0.03 0.09 0.25 -0.04 1.90 2.23 1p1dA17 ARG 209 HB3 0.02 -0.11 0.14 -0.04 1.80 1.81 1p1dA17 ARG 209 HG2 0.02 -0.08 0.05 -0.04 1.67 1.62 1p1dA17 ARG 209 HG3 0.04 0.08 0.17 -0.04 1.67 1.91 1p1dA17 ARG 209 HD2 0.04 0.21 0.11 -0.04 3.22 3.54 1p1dA17 ARG 209 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1p1dA17 LYS 210 H 0.07 0.36 0.04 -0.55 8.42 8.33 1p1dA17 LYS 210 HA 0.02 0.25 0.93 -0.75 4.32 4.76 1p1dA17 LYS 210 HB2 0.16 0.01 -0.22 -0.04 1.87 1.78 1p1dA17 LYS 210 HB3 0.09 -0.15 -0.05 -0.04 1.79 1.64 1p1dA17 LYS 210 HG2 -0.03 0.12 0.08 -0.04 1.46 1.58 1p1dA17 LYS 210 HG3 0.05 0.03 -0.06 -0.04 1.46 1.44 1p1dA17 LYS 210 HD2 0.10 0.01 0.01 -0.04 1.69 1.76 1p1dA17 LYS 210 HD3 0.04 -0.05 0.07 -0.04 1.68 1.69 1p1dA17 LYS 210 HE2 -0.01 -0.03 0.08 -0.04 2.99 3.00 1p1dA17 LYS 210 HE3 -0.07 0.07 0.04 -0.04 2.99 2.98 1p1dA17 ASP 211 H 0.02 0.19 0.16 -0.55 8.40 8.22 1p1dA17 ASP 211 HA 0.01 0.09 0.35 -0.75 4.63 4.33 1p1dA17 ASP 211 HB2 0.03 -0.21 -0.21 -0.04 2.71 2.28 1p1dA17 ASP 211 HB3 0.02 0.11 0.24 -0.04 2.70 3.04 1p1dA17 GLU 212 H 0.01 -0.01 -0.17 -0.55 8.60 7.88 1p1dA17 GLU 212 HA 0.01 0.07 0.41 -0.75 4.29 4.03 1p1dA17 GLU 212 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 1p1dA17 GLU 212 HB3 0.00 0.17 -0.10 -0.04 1.99 2.02 1p1dA17 GLU 212 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 1p1dA17 GLU 212 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.19 1p1dA17 ASP 213 H 0.01 0.06 0.07 -0.55 8.40 7.99 1p1dA17 ASP 213 HA 0.01 0.13 0.19 -0.75 4.63 4.21 1p1dA17 ASP 213 HB2 0.01 0.01 0.12 -0.04 2.71 2.80 1p1dA17 ASP 213 HB3 0.00 0.01 0.07 -0.04 2.70 2.74