============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 -17.775 -21.524 -7.443 -99.200 -91.000 TYR 22 0.840 2.834 -10.191 -1.539 -99.200 -91.000 PHE 38 1.000 -0.142 -1.254 -3.611 -99.200 -91.000 HIS 44 0.900 -8.789 -14.920 -5.404 -99.200 -91.000 HIS 50 0.900 -14.516 -2.298 -8.286 -99.200 -91.000 HIS 51 0.900 -11.999 0.202 -4.162 -99.200 -91.000 TYR 52 0.840 -4.514 -3.092 -4.309 -99.200 -91.000 TRP 64 1.040 -6.455 7.596 10.494 -99.200 -91.000 TRP6 64 1.020 -4.512 6.432 9.835 -99.200 -91.000 HIS 70 0.900 -9.292 4.971 -13.663 -99.200 -91.000 TYR 87 0.840 2.602 13.742 6.290 -99.200 -91.000 TYR 102 0.840 -7.771 -0.874 6.616 -99.200 -91.000 PHE 108 1.000 4.483 8.601 3.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2docA17 GLY 1 HA2 0.00 -0.10 0.17 -0.51 4.01 3.58 2docA17 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.61 2docA17 SER 2 H 0.00 0.03 0.06 -0.55 8.46 8.01 2docA17 SER 2 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2docA17 SER 2 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2docA17 SER 2 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2docA17 SER 3 H 0.00 0.13 0.18 -0.55 8.46 8.23 2docA17 SER 3 HA 0.01 -0.01 0.51 -0.75 4.49 4.25 2docA17 SER 3 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 2docA17 SER 3 HB3 0.01 0.21 -0.14 -0.04 3.93 3.97 2docA17 GLY 4 H 0.01 0.16 0.11 -0.55 8.43 8.17 2docA17 GLY 4 HA2 0.01 0.01 0.51 -0.51 4.01 4.02 2docA17 GLY 4 HA3 0.01 -0.08 0.34 -0.51 4.01 3.77 2docA17 SER 5 H -0.00 0.02 0.22 -0.55 8.46 8.16 2docA17 SER 5 HA -0.01 0.26 0.69 -0.75 4.49 4.68 2docA17 SER 5 HB2 -0.00 -0.11 0.19 -0.04 3.95 3.98 2docA17 SER 5 HB3 -0.01 0.04 0.00 -0.04 3.93 3.93 2docA17 SER 6 H -0.01 -0.05 0.12 -0.55 8.46 7.97 2docA17 SER 6 HA -0.02 0.19 0.56 -0.75 4.49 4.46 2docA17 SER 6 HB2 -0.02 -0.12 0.09 -0.04 3.95 3.86 2docA17 SER 6 HB3 -0.03 0.08 -0.01 -0.04 3.93 3.93 2docA17 GLY 7 H -0.02 -0.14 -0.08 -0.55 8.43 7.64 2docA17 GLY 7 HA2 -0.04 0.10 0.17 -0.51 4.01 3.72 2docA17 GLY 7 HA3 -0.12 0.26 0.83 -0.51 4.01 4.47 2docA17 GLN 8 H 0.01 0.06 0.13 -0.55 8.47 8.12 2docA17 GLN 8 HA 0.12 0.20 0.94 -0.75 4.36 4.86 2docA17 GLN 8 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 2docA17 GLN 8 HB3 0.05 -0.00 0.12 -0.04 2.02 2.15 2docA17 GLN 8 HG2 0.01 -0.07 -0.20 -0.04 2.40 2.10 2docA17 GLN 8 HG3 0.02 0.06 0.00 -0.04 2.39 2.43 2docA17 GLN 8 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 2docA17 GLN 8 HE22 0.04 0.05 0.03 -0.04 7.69 7.76 2docA17 GLU 9 H 0.11 0.16 0.15 -0.55 8.60 8.47 2docA17 GLU 9 HA 0.05 -0.01 0.28 -0.75 4.29 3.86 2docA17 GLU 9 HB2 0.04 -0.06 -0.18 -0.04 2.09 1.85 2docA17 GLU 9 HB3 0.05 0.18 0.12 -0.04 1.99 2.29 2docA17 GLU 9 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 2docA17 GLU 9 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 2docA17 TYR 10 H 0.34 -0.10 -0.33 -0.55 8.29 7.65 2docA17 TYR 10 HA 0.00 0.29 0.77 -0.75 4.56 4.87 2docA17 TYR 10 HB2 0.01 0.07 -0.02 -0.04 3.06 3.07 2docA17 TYR 10 HB3 0.00 0.06 -0.22 -0.04 2.98 2.78 2docA17 TYR 10 HD2 0.01 -0.05 -0.03 -0.04 7.15 7.03 2docA17 TYR 10 HE2 0.01 0.02 -0.00 -0.04 6.85 6.84 2docA17 ILE 11 H -0.69 -0.16 0.12 -0.55 8.25 6.97 2docA17 ILE 11 HA -0.36 0.30 0.86 -0.75 4.18 4.22 2docA17 ILE 11 HB -1.50 -0.02 0.03 -0.04 1.89 0.35 2docA17 ILE 11 HG12 -0.91 -0.00 -0.45 -0.04 1.49 0.09 2docA17 ILE 11 HG13 -0.39 0.04 -0.08 -0.04 1.21 0.74 2docA17 ILE 11 HG23 -0.19 0.02 -0.15 -0.04 0.93 0.56 2docA17 ILE 11 HD13 -0.14 0.01 0.01 -0.04 0.88 0.72 2docA17 LEU 12 H -0.22 -0.08 0.15 -0.55 8.37 7.67 2docA17 LEU 12 HA -0.06 0.16 0.34 -0.75 4.35 4.04 2docA17 LEU 12 HB2 0.03 -0.21 0.15 -0.04 1.64 1.57 2docA17 LEU 12 HB3 0.00 0.14 0.04 -0.04 1.64 1.78 2docA17 LEU 12 HG 0.06 -0.03 0.07 -0.04 1.64 1.69 2docA17 LEU 12 HD13 0.07 -0.00 0.05 -0.04 0.93 1.01 2docA17 LEU 12 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 2docA17 ALA 13 H -0.08 -0.13 -0.78 -0.55 8.40 6.86 2docA17 ALA 13 HA -0.02 0.18 0.51 -0.75 4.34 4.25 2docA17 ALA 13 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.23 2docA17 LEU 14 H -0.09 0.07 -0.25 -0.55 8.37 7.56 2docA17 LEU 14 HA -0.04 0.15 0.52 -0.75 4.35 4.22 2docA17 LEU 14 HB2 -0.08 0.01 0.02 -0.04 1.64 1.56 2docA17 LEU 14 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.65 2docA17 LEU 14 HG -0.06 -0.11 -0.09 -0.04 1.64 1.34 2docA17 LEU 14 HD13 -0.06 0.03 0.04 -0.04 0.93 0.91 2docA17 LEU 14 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 2docA17 ALA 15 H -0.05 0.07 -0.83 -0.55 8.40 7.04 2docA17 ALA 15 HA -0.03 -0.04 0.40 -0.75 4.34 3.91 2docA17 ALA 15 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2docA17 ASP 16 H -0.03 0.05 0.12 -0.55 8.40 8.00 2docA17 ASP 16 HA -0.02 0.23 0.84 -0.75 4.63 4.92 2docA17 ASP 16 HB2 -0.03 -0.07 0.18 -0.04 2.71 2.75 2docA17 ASP 16 HB3 -0.03 0.01 0.00 -0.04 2.70 2.64 2docA17 VAL 17 H -0.03 0.15 0.17 -0.55 8.24 7.98 2docA17 VAL 17 HA -0.02 0.06 0.37 -0.75 4.13 3.78 2docA17 VAL 17 HB -0.05 0.07 -0.11 -0.04 2.12 1.98 2docA17 VAL 17 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.65 2docA17 VAL 17 HG23 -0.04 -0.01 -0.36 -0.04 0.95 0.50 2docA17 PRO 18 HA -0.01 -0.03 0.12 -0.51 4.44 4.01 2docA17 PRO 18 HB2 -0.01 0.07 0.00 -0.04 2.28 2.29 2docA17 PRO 18 HB3 0.01 0.08 0.19 -0.04 2.02 2.25 2docA17 PRO 18 HG2 -0.08 0.21 0.06 -0.04 2.03 2.17 2docA17 PRO 18 HG3 -0.07 -0.09 -0.19 -0.04 2.03 1.64 2docA17 PRO 18 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 2docA17 PRO 18 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 2docA17 SER 19 H -0.01 0.51 0.26 -0.55 8.46 8.68 2docA17 SER 19 HA -0.01 0.02 0.52 -0.75 4.49 4.27 2docA17 SER 19 HB2 0.03 -0.14 0.15 -0.04 3.95 3.95 2docA17 SER 19 HB3 0.01 0.03 0.11 -0.04 3.93 4.05 2docA17 SER 20 H 0.00 0.02 0.15 -0.55 8.46 8.08 2docA17 SER 20 HA -0.01 0.13 0.40 -0.75 4.49 4.25 2docA17 SER 20 HB2 0.02 0.02 -0.03 -0.04 3.95 3.92 2docA17 SER 20 HB3 0.00 0.06 -0.21 -0.04 3.93 3.74 2docA17 PRO 21 HA 0.08 0.07 0.40 -0.51 4.44 4.49 2docA17 PRO 21 HB2 -0.15 0.00 0.02 -0.04 2.28 2.11 2docA17 PRO 21 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 2docA17 PRO 21 HG2 -0.13 -0.04 -0.01 -0.04 2.03 1.80 2docA17 PRO 21 HG3 -0.23 -0.05 -0.26 -0.04 2.03 1.45 2docA17 PRO 21 HD2 -0.03 0.15 0.26 -0.04 3.68 4.03 2docA17 PRO 21 HD3 -0.01 0.06 0.11 -0.04 3.65 3.78 2docA17 TYR 22 H -0.29 0.39 0.18 -0.55 8.29 8.02 2docA17 TYR 22 HA 0.03 0.19 0.85 -0.75 4.56 4.88 2docA17 TYR 22 HB2 0.03 -0.06 0.12 -0.04 3.06 3.11 2docA17 TYR 22 HB3 0.03 0.10 -0.09 -0.04 2.98 2.98 2docA17 TYR 22 HD2 0.04 0.01 -0.13 -0.04 7.15 7.02 2docA17 TYR 22 HE2 0.04 -0.12 0.03 -0.04 6.85 6.75 2docA17 GLY 23 H 0.20 0.21 0.13 -0.55 8.43 8.43 2docA17 GLY 23 HA2 0.11 0.05 0.34 -0.51 4.01 4.00 2docA17 GLY 23 HA3 0.05 0.09 0.50 -0.51 4.01 4.15 2docA17 VAL 24 H 0.08 -0.06 -0.88 -0.55 8.24 6.83 2docA17 VAL 24 HA 0.16 0.15 0.29 -0.75 4.13 3.97 2docA17 VAL 24 HB 0.05 -0.02 -0.08 -0.04 2.12 2.03 2docA17 VAL 24 HG13 0.05 0.01 -0.05 -0.04 0.97 0.94 2docA17 VAL 24 HG23 0.09 -0.02 -0.29 -0.04 0.95 0.69 2docA17 LYS 25 H 0.07 0.63 0.34 -0.55 8.42 8.91 2docA17 LYS 25 HA 0.06 0.02 0.61 -0.75 4.32 4.25 2docA17 LYS 25 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.84 2docA17 LYS 25 HB3 0.05 0.08 -0.07 -0.04 1.79 1.80 2docA17 LYS 25 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 2docA17 LYS 25 HG3 0.03 0.26 0.19 -0.04 1.46 1.90 2docA17 LYS 25 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.56 2docA17 LYS 25 HD3 0.00 -0.05 -0.44 -0.04 1.68 1.15 2docA17 LYS 25 HE2 0.00 -0.04 -0.10 -0.04 2.99 2.81 2docA17 LYS 25 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 2docA17 ILE 26 H 0.04 0.16 0.11 -0.55 8.25 8.02 2docA17 ILE 26 HA -0.04 0.16 0.71 -0.75 4.18 4.26 2docA17 ILE 26 HB 0.00 0.02 0.10 -0.04 1.89 1.98 2docA17 ILE 26 HG12 0.09 0.00 -0.00 -0.04 1.49 1.53 2docA17 ILE 26 HG13 -0.09 0.00 -0.10 -0.04 1.21 0.98 2docA17 ILE 26 HG23 -0.15 0.06 -0.21 -0.04 0.93 0.59 2docA17 ILE 26 HD13 -0.04 0.03 -0.24 -0.04 0.88 0.60 2docA17 ILE 27 H -0.04 0.23 0.27 -0.55 8.25 8.15 2docA17 ILE 27 HA -0.02 0.22 0.85 -0.75 4.18 4.47 2docA17 ILE 27 HB -0.03 -0.00 0.00 -0.04 1.89 1.82 2docA17 ILE 27 HG12 -0.05 0.04 0.09 -0.04 1.49 1.52 2docA17 ILE 27 HG13 -0.05 -0.04 0.02 -0.04 1.21 1.11 2docA17 ILE 27 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 2docA17 ILE 27 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 2docA17 GLU 28 H -0.06 0.11 0.10 -0.55 8.60 8.21 2docA17 GLU 28 HA -0.04 0.27 0.94 -0.75 4.29 4.71 2docA17 GLU 28 HB2 -0.05 -0.08 0.17 -0.04 2.09 2.09 2docA17 GLU 28 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 2docA17 GLU 28 HG2 -0.03 0.15 -0.19 -0.04 2.34 2.23 2docA17 GLU 28 HG3 -0.04 -0.04 -0.13 -0.04 2.34 2.09 2docA17 LEU 29 H -0.04 0.30 -0.05 -0.55 8.37 8.03 2docA17 LEU 29 HA -0.13 -0.01 0.93 -0.75 4.35 4.37 2docA17 LEU 29 HB2 -0.10 -0.06 -0.07 -0.04 1.64 1.37 2docA17 LEU 29 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 2docA17 LEU 29 HG -0.02 0.17 -0.23 -0.04 1.64 1.52 2docA17 LEU 29 HD13 -0.22 -0.04 -0.15 -0.04 0.93 0.48 2docA17 LEU 29 HD23 0.08 -0.03 -0.14 -0.04 0.89 0.77 2docA17 SER 30 H -0.08 0.60 0.29 -0.55 8.46 8.72 2docA17 SER 30 HA -0.02 0.23 0.88 -0.75 4.49 4.82 2docA17 SER 30 HB2 -0.03 0.07 -0.02 -0.04 3.95 3.93 2docA17 SER 30 HB3 -0.04 0.01 0.15 -0.04 3.93 4.01 2docA17 GLN 31 H -0.00 0.13 0.20 -0.55 8.47 8.25 2docA17 GLN 31 HA 0.04 0.01 0.70 -0.75 4.36 4.35 2docA17 GLN 31 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 2docA17 GLN 31 HB3 0.02 0.15 0.03 -0.04 2.02 2.17 2docA17 GLN 31 HG2 0.00 -0.19 0.18 -0.04 2.40 2.36 2docA17 GLN 31 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 2docA17 GLN 31 HE21 -0.00 0.08 0.05 -0.04 6.97 7.06 2docA17 GLN 31 HE22 -0.00 -0.09 0.12 -0.04 7.69 7.67 2docA17 THR 32 H -0.01 -0.17 0.00 -0.55 8.28 7.56 2docA17 THR 32 HA -0.01 0.38 0.69 -0.75 4.39 4.70 2docA17 THR 32 HB -0.01 -0.09 0.10 -0.04 4.32 4.27 2docA17 THR 32 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 2docA17 THR 33 H -0.03 -0.22 0.02 -0.55 8.28 7.50 2docA17 THR 33 HA -0.07 0.45 0.93 -0.75 4.39 4.95 2docA17 THR 33 HB -0.06 -0.01 0.00 -0.04 4.32 4.22 2docA17 THR 33 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 2docA17 ALA 34 H -0.11 0.42 0.19 -0.55 8.40 8.36 2docA17 ALA 34 HA -0.22 0.04 0.83 -0.75 4.34 4.24 2docA17 ALA 34 HB3 -0.63 0.04 -0.14 -0.04 1.41 0.65 2docA17 LYS 35 H -0.15 0.60 0.19 -0.55 8.42 8.51 2docA17 LYS 35 HA -0.08 0.20 0.86 -0.75 4.32 4.55 2docA17 LYS 35 HB2 -0.07 0.03 0.09 -0.04 1.87 1.88 2docA17 LYS 35 HB3 -0.07 -0.24 0.24 -0.04 1.79 1.68 2docA17 LYS 35 HG2 -0.06 -0.03 -0.29 -0.04 1.46 1.04 2docA17 LYS 35 HG3 -0.06 0.02 -0.19 -0.04 1.46 1.20 2docA17 LYS 35 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 2docA17 LYS 35 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.50 2docA17 LYS 35 HE2 -0.04 0.00 -0.11 -0.04 2.99 2.80 2docA17 LYS 35 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2docA17 VAL 36 H -0.03 0.70 0.31 -0.55 8.24 8.66 2docA17 VAL 36 HA -0.01 0.11 0.83 -0.75 4.13 4.31 2docA17 VAL 36 HB 0.03 0.01 -0.13 -0.04 2.12 1.98 2docA17 VAL 36 HG13 0.17 0.04 0.06 -0.04 0.97 1.20 2docA17 VAL 36 HG23 0.16 -0.00 -0.25 -0.04 0.95 0.82 2docA17 SER 37 H 0.00 0.50 0.18 -0.55 8.46 8.60 2docA17 SER 37 HA -0.25 0.21 1.08 -0.75 4.49 4.78 2docA17 SER 37 HB2 -0.10 -0.10 -0.02 -0.04 3.95 3.69 2docA17 SER 37 HB3 -0.05 0.13 0.20 -0.04 3.93 4.16 2docA17 PHE 38 H -0.77 0.61 0.27 -0.55 8.34 7.90 2docA17 PHE 38 HA -0.10 0.17 0.56 -0.75 4.62 4.49 2docA17 PHE 38 HB2 -0.18 0.04 0.09 -0.04 3.15 3.05 2docA17 PHE 38 HB3 -0.11 -0.12 -0.14 -0.04 3.06 2.65 2docA17 PHE 38 HD2 -0.25 -0.02 -0.32 -0.04 7.28 6.65 2docA17 PHE 38 HE2 -0.82 0.00 -0.15 -0.04 7.38 6.37 2docA17 PHE 38 HZ -0.47 -0.00 -0.23 -0.04 7.32 6.57 2docA17 ASN 39 H -0.05 0.56 0.31 -0.55 8.53 8.81 2docA17 ASN 39 HA -0.15 0.14 0.96 -0.75 4.76 4.96 2docA17 ASN 39 HB2 -0.67 0.05 0.00 -0.04 2.88 2.22 2docA17 ASN 39 HB3 -0.29 0.00 0.06 -0.04 2.79 2.52 2docA17 ASN 39 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.83 2docA17 ASN 39 HD22 0.01 0.02 -0.09 -0.04 7.74 7.63 2docA17 LYS 40 H -0.08 0.07 0.13 -0.55 8.42 7.99 2docA17 LYS 40 HA 0.16 0.11 0.42 -0.75 4.32 4.25 2docA17 LYS 40 HB2 0.07 -0.03 0.02 -0.04 1.87 1.90 2docA17 LYS 40 HB3 0.13 0.06 0.06 -0.04 1.79 2.00 2docA17 LYS 40 HG2 0.04 -0.08 0.09 -0.04 1.46 1.46 2docA17 LYS 40 HG3 0.06 -0.02 0.03 -0.04 1.46 1.49 2docA17 LYS 40 HD2 0.28 0.04 0.01 -0.04 1.69 1.98 2docA17 LYS 40 HD3 0.15 0.05 -0.03 -0.04 1.68 1.81 2docA17 LYS 40 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 2docA17 LYS 40 HE3 0.09 -0.01 0.00 -0.04 2.99 3.04 2docA17 PRO 41 HA 0.35 0.07 0.41 -0.51 4.44 4.75 2docA17 PRO 41 HB2 0.11 -0.10 -0.06 -0.04 2.28 2.18 2docA17 PRO 41 HB3 0.13 0.30 -0.09 -0.04 2.02 2.32 2docA17 PRO 41 HG2 0.11 -0.07 -0.07 -0.04 2.03 1.96 2docA17 PRO 41 HG3 0.10 0.08 0.02 -0.04 2.03 2.18 2docA17 PRO 41 HD2 0.18 0.04 0.17 -0.04 3.68 4.04 2docA17 PRO 41 HD3 0.25 0.16 0.17 -0.04 3.65 4.19 2docA17 ASP 42 H 0.25 0.19 0.13 -0.55 8.40 8.42 2docA17 ASP 42 HA 0.12 0.12 0.41 -0.75 4.63 4.54 2docA17 ASP 42 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.76 2docA17 ASP 42 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.68 2docA17 SER 43 H 0.05 0.11 -0.30 -0.55 8.46 7.77 2docA17 SER 43 HA -0.15 0.16 0.91 -0.75 4.49 4.65 2docA17 SER 43 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.96 2docA17 SER 43 HB3 -0.10 -0.01 -0.00 -0.04 3.93 3.78 2docA17 HIS 44 H -0.50 0.18 0.05 -0.55 8.41 7.59 2docA17 HIS 44 HA 0.00 0.14 0.57 -0.75 4.63 4.59 2docA17 HIS 44 HB2 -0.00 0.25 -0.10 -0.04 3.26 3.37 2docA17 HIS 44 HB3 0.01 0.03 -0.02 -0.04 3.20 3.17 2docA17 HIS 44 HD2 0.02 0.07 -0.05 -0.04 6.97 6.97 2docA17 HIS 44 HE1 -0.00 0.07 -0.00 -0.04 7.75 7.77 2docA17 GLY 45 H -0.41 -0.04 -0.10 -0.55 8.43 7.34 2docA17 GLY 45 HA2 -0.07 0.05 0.18 -0.51 4.01 3.67 2docA17 GLY 45 HA3 0.00 0.16 0.37 -0.51 4.01 4.03 2docA17 GLY 46 H -0.03 -0.00 -0.06 -0.55 8.43 7.79 2docA17 GLY 46 HA2 0.18 0.01 0.30 -0.51 4.01 3.99 2docA17 GLY 46 HA3 0.05 0.15 0.49 -0.51 4.01 4.20 2docA17 VAL 47 H 0.10 0.44 -0.44 -0.55 8.24 7.79 2docA17 VAL 47 HA -0.04 0.17 0.71 -0.75 4.13 4.22 2docA17 VAL 47 HB 0.00 0.08 0.02 -0.04 2.12 2.18 2docA17 VAL 47 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 2docA17 VAL 47 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 2docA17 PRO 48 HA -0.11 0.02 0.39 -0.51 4.44 4.22 2docA17 PRO 48 HB2 -0.04 0.16 -0.03 -0.04 2.28 2.33 2docA17 PRO 48 HB3 -0.09 0.01 0.08 -0.04 2.02 1.97 2docA17 PRO 48 HG2 -0.01 0.03 0.04 -0.04 2.03 2.06 2docA17 PRO 48 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2docA17 PRO 48 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 2docA17 PRO 48 HD3 -0.09 0.17 0.17 -0.04 3.65 3.86 2docA17 ILE 49 H -0.03 0.07 0.14 -0.55 8.25 7.88 2docA17 ILE 49 HA -0.05 0.03 0.47 -0.75 4.18 3.87 2docA17 ILE 49 HB -0.13 -0.02 0.06 -0.04 1.89 1.76 2docA17 ILE 49 HG12 -0.12 0.00 -0.09 -0.04 1.49 1.24 2docA17 ILE 49 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 2docA17 ILE 49 HG23 -0.42 0.05 -0.16 -0.04 0.93 0.37 2docA17 ILE 49 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82 2docA17 HIS 50 H 0.03 0.51 0.48 -0.55 8.41 8.89 2docA17 HIS 50 HA 0.01 0.10 0.72 -0.75 4.63 4.71 2docA17 HIS 50 HB2 0.03 -0.08 0.07 -0.04 3.26 3.24 2docA17 HIS 50 HB3 0.20 0.04 0.09 -0.04 3.20 3.49 2docA17 HIS 50 HD2 0.02 -0.02 -0.00 -0.04 6.97 6.91 2docA17 HIS 50 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 2docA17 HIS 51 H -0.05 0.39 0.30 -0.55 8.41 8.51 2docA17 HIS 51 HA -0.06 0.22 0.52 -0.75 4.63 4.56 2docA17 HIS 51 HB2 0.06 0.07 0.15 -0.04 3.26 3.49 2docA17 HIS 51 HB3 0.05 0.09 -0.24 -0.04 3.20 3.05 2docA17 HIS 51 HD2 0.07 0.06 -0.21 -0.04 6.97 6.85 2docA17 HIS 51 HE1 0.01 0.01 -0.11 -0.04 7.75 7.61 2docA17 TYR 52 H 0.23 0.21 0.23 -0.55 8.29 8.41 2docA17 TYR 52 HA -0.13 0.21 1.07 -0.75 4.56 4.96 2docA17 TYR 52 HB2 0.13 -0.05 0.11 -0.04 3.06 3.20 2docA17 TYR 52 HB3 -0.06 -0.01 -0.04 -0.04 2.98 2.83 2docA17 TYR 52 HD2 -0.00 0.07 -0.14 -0.04 7.15 7.03 2docA17 TYR 52 HE2 0.05 0.13 -0.08 -0.04 6.85 6.91 2docA17 GLN 53 H -0.02 0.62 0.26 -0.55 8.47 8.79 2docA17 GLN 53 HA 0.13 0.11 0.86 -0.75 4.36 4.71 2docA17 GLN 53 HB2 -0.05 0.00 -0.07 -0.04 2.15 1.99 2docA17 GLN 53 HB3 -0.02 0.00 0.10 -0.04 2.02 2.07 2docA17 GLN 53 HG2 0.13 -0.01 -0.09 -0.04 2.40 2.38 2docA17 GLN 53 HG3 0.10 0.00 -0.10 -0.04 2.39 2.35 2docA17 GLN 53 HE21 0.15 0.00 -0.11 -0.04 6.97 6.98 2docA17 GLN 53 HE22 0.21 -0.01 -0.15 -0.04 7.69 7.70 2docA17 VAL 54 H 0.13 0.31 0.05 -0.55 8.24 8.18 2docA17 VAL 54 HA 0.11 0.38 1.02 -0.75 4.13 4.88 2docA17 VAL 54 HB 0.12 0.16 0.14 -0.04 2.12 2.50 2docA17 VAL 54 HG13 0.13 -0.03 -0.14 -0.04 0.97 0.88 2docA17 VAL 54 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.80 2docA17 ASP 55 H 0.17 0.37 0.28 -0.55 8.40 8.68 2docA17 ASP 55 HA 0.23 0.41 1.09 -0.75 4.63 5.61 2docA17 ASP 55 HB2 0.08 -0.01 -0.14 -0.04 2.71 2.60 2docA17 ASP 55 HB3 0.12 -0.02 0.04 -0.04 2.70 2.80 2docA17 VAL 56 H 0.24 0.75 0.35 -0.55 8.24 9.02 2docA17 VAL 56 HA 0.18 0.52 1.05 -0.75 4.13 5.12 2docA17 VAL 56 HB 0.19 -0.07 -0.18 -0.04 2.12 2.02 2docA17 VAL 56 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 2docA17 VAL 56 HG23 0.11 -0.00 -0.24 -0.04 0.95 0.78 2docA17 LYS 57 H -0.15 0.35 0.22 -0.55 8.42 8.28 2docA17 LYS 57 HA -0.08 0.08 0.49 -0.75 4.32 4.06 2docA17 LYS 57 HB2 -0.43 0.14 0.16 -0.04 1.87 1.70 2docA17 LYS 57 HB3 -0.65 -0.06 -0.35 -0.04 1.79 0.68 2docA17 LYS 57 HG2 -1.79 -0.03 -0.26 -0.04 1.46 -0.66 2docA17 LYS 57 HG3 -0.70 0.18 -0.54 -0.04 1.46 0.36 2docA17 LYS 57 HD2 -0.77 -0.10 -0.62 -0.04 1.69 0.16 2docA17 LYS 57 HD3 -2.94 -0.09 -0.45 -0.04 1.68 -1.84 2docA17 LYS 57 HE2 -1.07 -0.09 -0.21 -0.04 2.99 1.59 2docA17 LYS 57 HE3 -0.51 0.25 -0.22 -0.04 2.99 2.47 2docA17 GLU 58 H -0.18 0.14 0.20 -0.55 8.60 8.21 2docA17 GLU 58 HA -0.48 0.33 0.81 -0.75 4.29 4.20 2docA17 GLU 58 HB2 -0.17 -0.00 0.27 -0.04 2.09 2.15 2docA17 GLU 58 HB3 -0.25 -0.18 0.15 -0.04 1.99 1.67 2docA17 GLU 58 HG2 -0.68 0.13 0.14 -0.04 2.34 1.89 2docA17 GLU 58 HG3 -0.17 0.01 0.06 -0.04 2.34 2.20 2docA17 VAL 59 H -0.33 0.37 0.23 -0.55 8.24 7.96 2docA17 VAL 59 HA -0.20 0.11 0.32 -0.75 4.13 3.61 2docA17 VAL 59 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 2docA17 VAL 59 HG13 -0.18 0.00 -0.00 -0.04 0.97 0.75 2docA17 VAL 59 HG23 -0.09 0.01 0.00 -0.04 0.95 0.84 2docA17 ALA 60 H -0.20 -0.20 -0.73 -0.55 8.40 6.72 2docA17 ALA 60 HA -0.09 0.22 0.86 -0.75 4.34 4.58 2docA17 ALA 60 HB3 -0.10 -0.02 0.00 -0.04 1.41 1.25 2docA17 SER 61 H -0.18 -0.17 -0.04 -0.55 8.46 7.53 2docA17 SER 61 HA -0.09 0.05 0.45 -0.75 4.49 4.14 2docA17 SER 61 HB2 -0.11 -0.00 0.20 -0.04 3.95 3.99 2docA17 SER 61 HB3 -0.21 -0.01 0.21 -0.04 3.93 3.88 2docA17 GLU 62 H -0.07 0.00 0.21 -0.55 8.60 8.19 2docA17 GLU 62 HA -0.06 0.29 0.84 -0.75 4.29 4.61 2docA17 GLU 62 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 2docA17 GLU 62 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 2docA17 GLU 62 HG2 0.03 -0.03 0.02 -0.04 2.34 2.31 2docA17 GLU 62 HG3 0.07 -0.01 0.14 -0.04 2.34 2.50 2docA17 ILE 63 H -0.08 -0.09 0.11 -0.55 8.25 7.64 2docA17 ILE 63 HA 0.08 0.16 0.80 -0.75 4.18 4.46 2docA17 ILE 63 HB -0.01 -0.05 0.16 -0.04 1.89 1.95 2docA17 ILE 63 HG12 0.03 0.07 -0.00 -0.04 1.49 1.54 2docA17 ILE 63 HG13 0.00 -0.13 -0.05 -0.04 1.21 0.99 2docA17 ILE 63 HG23 0.05 0.05 -0.10 -0.04 0.93 0.88 2docA17 ILE 63 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 2docA17 TRP 64 H 0.31 0.17 0.13 -0.55 7.97 8.03 2docA17 TRP 64 HA 0.01 0.13 0.55 -0.75 4.62 4.56 2docA17 TRP 64 HB2 -0.01 -0.02 0.07 -0.04 3.23 3.22 2docA17 TRP 64 HB3 -0.01 0.01 -0.16 -0.04 3.23 3.04 2docA17 TRP 64 HD1 -0.02 0.07 -0.07 -0.04 7.22 7.15 2docA17 TRP 64 HE1 -0.04 0.02 -0.11 -0.04 10.20 10.03 2docA17 TRP 64 HE3 -0.01 -0.07 -0.39 -0.04 7.59 7.08 2docA17 TRP 64 HZ2 -0.05 -0.01 -0.11 -0.04 7.44 7.23 2docA17 TRP 64 HZ3 -0.02 0.24 -0.15 -0.04 7.13 7.16 2docA17 TRP 64 HH2 -0.05 -0.04 -0.14 -0.04 7.19 6.92 2docA17 LYS 65 H 0.15 0.62 0.29 -0.55 8.42 8.93 2docA17 LYS 65 HA 0.11 0.09 0.88 -0.75 4.32 4.65 2docA17 LYS 65 HB2 0.07 0.22 0.27 -0.04 1.87 2.39 2docA17 LYS 65 HB3 0.08 -0.01 -0.00 -0.04 1.79 1.82 2docA17 LYS 65 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.30 2docA17 LYS 65 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 2docA17 LYS 65 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 2docA17 LYS 65 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 2docA17 LYS 65 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 2docA17 LYS 65 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 2docA17 ILE 66 H 0.11 0.16 0.20 -0.55 8.25 8.17 2docA17 ILE 66 HA 0.14 0.33 0.95 -0.75 4.18 4.85 2docA17 ILE 66 HB 0.09 -0.03 0.12 -0.04 1.89 2.03 2docA17 ILE 66 HG12 0.13 -0.00 -0.17 -0.04 1.49 1.41 2docA17 ILE 66 HG13 0.09 -0.00 -0.06 -0.04 1.21 1.20 2docA17 ILE 66 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.88 2docA17 ILE 66 HD13 0.11 0.02 -0.20 -0.04 0.88 0.77 2docA17 VAL 67 H 0.12 0.79 0.29 -0.55 8.24 8.89 2docA17 VAL 67 HA 0.08 0.11 0.85 -0.75 4.13 4.41 2docA17 VAL 67 HB 0.10 -0.03 0.06 -0.04 2.12 2.20 2docA17 VAL 67 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.85 2docA17 VAL 67 HG23 0.07 0.03 -0.25 -0.04 0.95 0.77 2docA17 ARG 68 H 0.10 0.14 0.11 -0.55 8.46 8.25 2docA17 ARG 68 HA 0.18 0.28 0.93 -0.75 4.34 4.98 2docA17 ARG 68 HB2 0.28 0.09 0.09 -0.04 1.90 2.32 2docA17 ARG 68 HB3 0.23 -0.05 0.06 -0.04 1.80 1.99 2docA17 ARG 68 HG2 0.06 -0.08 0.07 -0.04 1.67 1.69 2docA17 ARG 68 HG3 0.04 0.04 -0.18 -0.04 1.67 1.53 2docA17 ARG 68 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.05 2docA17 ARG 68 HD3 -0.15 0.05 -0.06 -0.04 3.22 3.01 2docA17 SER 69 H 0.22 0.22 0.24 -0.55 8.46 8.59 2docA17 SER 69 HA 0.12 0.10 0.69 -0.75 4.49 4.65 2docA17 SER 69 HB2 0.21 0.13 -0.04 -0.04 3.95 4.21 2docA17 SER 69 HB3 0.14 -0.08 0.03 -0.04 3.93 3.97 2docA17 HIS 70 H 0.17 0.09 0.16 -0.55 8.41 8.28 2docA17 HIS 70 HA 0.02 0.08 0.38 -0.75 4.63 4.36 2docA17 HIS 70 HB2 0.02 0.02 0.18 -0.04 3.26 3.44 2docA17 HIS 70 HB3 0.02 -0.13 0.15 -0.04 3.20 3.20 2docA17 HIS 70 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 2docA17 HIS 70 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2docA17 GLY 71 H 0.17 -0.10 -0.16 -0.55 8.43 7.80 2docA17 GLY 71 HA2 0.07 0.37 0.95 -0.51 4.01 4.89 2docA17 GLY 71 HA3 0.07 -0.10 0.39 -0.51 4.01 3.86 2docA17 VAL 72 H 0.04 0.12 0.11 -0.55 8.24 7.97 2docA17 VAL 72 HA 0.13 0.19 0.67 -0.75 4.13 4.36 2docA17 VAL 72 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 2docA17 VAL 72 HG13 -0.04 0.08 -0.13 -0.04 0.97 0.84 2docA17 VAL 72 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.88 2docA17 GLN 73 H 0.12 -0.08 -0.52 -0.55 8.47 7.44 2docA17 GLN 73 HA 0.02 0.03 0.29 -0.75 4.36 3.95 2docA17 GLN 73 HB2 0.09 -0.03 -0.03 -0.04 2.15 2.14 2docA17 GLN 73 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2docA17 GLN 73 HG2 0.00 0.06 0.07 -0.04 2.40 2.50 2docA17 GLN 73 HG3 -0.02 0.03 0.09 -0.04 2.39 2.45 2docA17 GLN 73 HE21 0.03 0.05 0.06 -0.04 6.97 7.07 2docA17 GLN 73 HE22 -0.01 0.04 0.04 -0.04 7.69 7.72 2docA17 THR 74 H -0.18 0.03 0.20 -0.55 8.28 7.78 2docA17 THR 74 HA -0.93 0.25 0.83 -0.75 4.39 3.78 2docA17 THR 74 HB -0.71 0.28 0.13 -0.04 4.32 3.97 2docA17 THR 74 HG23 -0.08 0.03 -0.15 -0.04 1.22 0.98 2docA17 MET 75 H -0.26 -0.04 0.12 -0.55 8.47 7.74 2docA17 MET 75 HA -0.32 0.50 1.10 -0.75 4.52 5.04 2docA17 MET 75 HB2 -0.23 -0.02 -0.07 -0.04 2.15 1.79 2docA17 MET 75 HB3 -0.13 -0.05 0.07 -0.04 2.03 1.87 2docA17 MET 75 HG2 -0.09 -0.05 -0.21 -0.04 2.63 2.24 2docA17 MET 75 HG3 -0.15 0.10 -0.18 -0.04 2.56 2.29 2docA17 MET 75 HE3 -0.07 -0.01 -0.07 -0.04 2.10 1.92 2docA17 VAL 76 H -0.01 0.53 0.25 -0.55 8.24 8.45 2docA17 VAL 76 HA 0.01 0.12 0.85 -0.75 4.13 4.35 2docA17 VAL 76 HB 0.12 0.02 -0.07 -0.04 2.12 2.14 2docA17 VAL 76 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 2docA17 VAL 76 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 2docA17 VAL 77 H 0.00 0.17 0.13 -0.55 8.24 7.99 2docA17 VAL 77 HA -0.04 0.23 0.95 -0.75 4.13 4.52 2docA17 VAL 77 HB -0.03 -0.04 -0.02 -0.04 2.12 1.99 2docA17 VAL 77 HG13 -0.01 -0.00 0.01 -0.04 0.97 0.93 2docA17 VAL 77 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.74 2docA17 LEU 78 H -0.06 0.70 0.32 -0.55 8.37 8.77 2docA17 LEU 78 HA 0.01 0.14 0.69 -0.75 4.35 4.43 2docA17 LEU 78 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.57 2docA17 LEU 78 HB3 0.01 0.09 -0.00 -0.04 1.64 1.70 2docA17 LEU 78 HG 0.02 0.04 -0.08 -0.04 1.64 1.58 2docA17 LEU 78 HD13 0.19 -0.01 -0.14 -0.04 0.93 0.92 2docA17 LEU 78 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 2docA17 ASN 79 H -0.01 0.22 0.15 -0.55 8.53 8.35 2docA17 ASN 79 HA -0.04 0.23 0.79 -0.75 4.76 4.99 2docA17 ASN 79 HB2 -0.01 -0.07 0.10 -0.04 2.88 2.86 2docA17 ASN 79 HB3 -0.01 0.02 -0.05 -0.04 2.79 2.71 2docA17 ASN 79 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 2docA17 ASN 79 HD22 -0.00 -0.02 -0.09 -0.04 7.74 7.59 2docA17 ASN 80 H -0.02 0.10 0.13 -0.55 8.53 8.20 2docA17 ASN 80 HA -0.01 0.01 0.33 -0.75 4.76 4.34 2docA17 ASN 80 HB2 -0.01 0.22 -0.04 -0.04 2.88 3.01 2docA17 ASN 80 HB3 0.00 -0.01 0.22 -0.04 2.79 2.96 2docA17 ASN 80 HD21 0.01 0.04 -0.22 -0.04 7.03 6.82 2docA17 ASN 80 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 2docA17 LEU 81 H -0.05 0.13 -0.05 -0.55 8.37 7.86 2docA17 LEU 81 HA -0.11 0.14 0.88 -0.75 4.35 4.50 2docA17 LEU 81 HB2 -0.16 0.07 -0.19 -0.04 1.64 1.32 2docA17 LEU 81 HB3 -0.68 -0.04 -0.09 -0.04 1.64 0.79 2docA17 LEU 81 HG -0.11 -0.12 -0.63 -0.04 1.64 0.74 2docA17 LEU 81 HD13 -0.10 -0.05 -0.42 -0.04 0.93 0.33 2docA17 LEU 81 HD23 -0.28 0.01 -0.26 -0.04 0.89 0.31 2docA17 GLU 82 H 0.19 0.09 0.10 -0.55 8.60 8.43 2docA17 GLU 82 HA 0.06 0.14 0.76 -0.75 4.29 4.50 2docA17 GLU 82 HB2 0.19 -0.05 0.06 -0.04 2.09 2.25 2docA17 GLU 82 HB3 0.08 0.08 0.06 -0.04 1.99 2.16 2docA17 GLU 82 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 2docA17 GLU 82 HG3 0.12 -0.05 -0.01 -0.04 2.34 2.36 2docA17 PRO 83 HA 0.08 0.31 0.54 -0.51 4.44 4.86 2docA17 PRO 83 HB2 0.04 -0.18 0.14 -0.04 2.28 2.23 2docA17 PRO 83 HB3 0.03 0.00 0.17 -0.04 2.02 2.19 2docA17 PRO 83 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2docA17 PRO 83 HG3 0.03 0.01 0.10 -0.04 2.03 2.12 2docA17 PRO 83 HD2 0.05 0.04 0.23 -0.04 3.68 3.95 2docA17 PRO 83 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 2docA17 ASN 84 H 0.06 0.29 -0.28 -0.55 8.53 8.06 2docA17 ASN 84 HA 0.04 0.11 0.13 -0.75 4.76 4.28 2docA17 ASN 84 HB2 0.01 -0.00 0.20 -0.04 2.88 3.05 2docA17 ASN 84 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 2docA17 ASN 84 HD21 0.02 -0.09 -0.13 -0.04 7.03 6.79 2docA17 ASN 84 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 2docA17 THR 85 H 0.13 0.12 -0.38 -0.55 8.28 7.60 2docA17 THR 85 HA -0.07 0.14 0.87 -0.75 4.39 4.57 2docA17 THR 85 HB 0.27 0.25 -0.08 -0.04 4.32 4.72 2docA17 THR 85 HG23 -0.69 -0.03 0.01 -0.04 1.22 0.46 2docA17 THR 86 H -0.31 0.13 0.18 -0.55 8.28 7.73 2docA17 THR 86 HA -0.05 0.25 1.02 -0.75 4.39 4.85 2docA17 THR 86 HB -0.20 -0.07 0.07 -0.04 4.32 4.09 2docA17 THR 86 HG23 -0.13 0.00 -0.16 -0.04 1.22 0.89 2docA17 TYR 87 H -0.27 0.58 0.27 -0.55 8.29 8.33 2docA17 TYR 87 HA -0.29 0.16 0.98 -0.75 4.56 4.65 2docA17 TYR 87 HB2 -0.78 -0.01 -0.03 -0.04 3.06 2.19 2docA17 TYR 87 HB3 -0.28 -0.01 -0.07 -0.04 2.98 2.58 2docA17 TYR 87 HD2 -0.11 0.00 -0.30 -0.04 7.15 6.71 2docA17 TYR 87 HE2 -0.00 0.09 -0.12 -0.04 6.85 6.77 2docA17 GLU 88 H -0.23 0.51 0.27 -0.55 8.60 8.60 2docA17 GLU 88 HA -0.11 0.28 1.09 -0.75 4.29 4.79 2docA17 GLU 88 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 2docA17 GLU 88 HB3 0.08 0.08 -0.00 -0.04 1.99 2.11 2docA17 GLU 88 HG2 -0.08 -0.01 -0.11 -0.04 2.34 2.09 2docA17 GLU 88 HG3 -0.19 -0.07 -0.04 -0.04 2.34 2.00 2docA17 ILE 89 H 0.05 0.54 0.30 -0.55 8.25 8.59 2docA17 ILE 89 HA 0.25 0.50 1.12 -0.75 4.18 5.29 2docA17 ILE 89 HB 0.32 -0.01 -0.13 -0.04 1.89 2.02 2docA17 ILE 89 HG12 0.17 -0.06 -0.51 -0.04 1.49 1.05 2docA17 ILE 89 HG13 0.18 -0.03 -0.14 -0.04 1.21 1.18 2docA17 ILE 89 HG23 0.35 -0.01 -0.10 -0.04 0.93 1.13 2docA17 ILE 89 HD13 0.20 -0.01 -0.21 -0.04 0.88 0.81 2docA17 ARG 90 H 0.19 0.34 0.24 -0.55 8.46 8.67 2docA17 ARG 90 HA 0.10 0.12 0.76 -0.75 4.34 4.56 2docA17 ARG 90 HB2 0.12 0.06 -0.08 -0.04 1.90 1.96 2docA17 ARG 90 HB3 0.08 0.02 -0.16 -0.04 1.80 1.69 2docA17 ARG 90 HG2 0.10 0.16 0.12 -0.04 1.67 2.00 2docA17 ARG 90 HG3 0.13 -0.04 0.03 -0.04 1.67 1.74 2docA17 ARG 90 HD2 -0.35 0.02 -0.07 -0.04 3.22 2.77 2docA17 ARG 90 HD3 -0.45 0.02 -0.08 -0.04 3.22 2.66 2docA17 VAL 91 H 0.02 0.17 0.07 -0.55 8.24 7.95 2docA17 VAL 91 HA -0.09 0.17 0.81 -0.75 4.13 4.27 2docA17 VAL 91 HB -0.24 -0.01 0.05 -0.04 2.12 1.88 2docA17 VAL 91 HG13 -0.92 0.02 -0.15 -0.04 0.97 -0.12 2docA17 VAL 91 HG23 -0.22 -0.00 -0.21 -0.04 0.95 0.47 2docA17 ALA 92 H -0.05 0.28 0.16 -0.55 8.40 8.24 2docA17 ALA 92 HA -0.15 0.19 0.92 -0.75 4.34 4.56 2docA17 ALA 92 HB3 -0.49 0.07 -0.05 -0.04 1.41 0.90 2docA17 ALA 93 H -0.12 0.29 0.10 -0.55 8.40 8.13 2docA17 ALA 93 HA -0.22 0.12 0.93 -0.75 4.34 4.42 2docA17 ALA 93 HB3 -0.04 0.03 0.01 -0.04 1.41 1.38 2docA17 VAL 94 H -0.36 0.45 0.37 -0.55 8.24 8.16 2docA17 VAL 94 HA -0.16 0.22 1.30 -0.75 4.13 4.73 2docA17 VAL 94 HB -0.61 0.03 0.17 -0.04 2.12 1.68 2docA17 VAL 94 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.73 2docA17 VAL 94 HG23 -0.22 -0.03 -0.14 -0.04 0.95 0.52 2docA17 ASN 95 H -0.08 0.46 0.38 -0.55 8.53 8.75 2docA17 ASN 95 HA -0.00 0.02 1.07 -0.75 4.76 5.09 2docA17 ASN 95 HB2 0.00 0.13 -0.09 -0.04 2.88 2.88 2docA17 ASN 95 HB3 -0.03 0.05 -0.09 -0.04 2.79 2.68 2docA17 ASN 95 HD21 0.03 0.29 -0.09 -0.04 7.03 7.22 2docA17 ASN 95 HD22 0.00 0.02 -0.11 -0.04 7.74 7.60 2docA17 GLY 96 H 0.01 0.30 0.12 -0.55 8.43 8.32 2docA17 GLY 96 HA2 -0.04 0.07 0.32 -0.51 4.01 3.85 2docA17 GLY 96 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2docA17 LYS 97 H -0.01 -0.12 -0.79 -0.55 8.42 6.95 2docA17 LYS 97 HA -0.02 0.10 0.60 -0.75 4.32 4.25 2docA17 LYS 97 HB2 -0.01 -0.15 -0.09 -0.04 1.87 1.58 2docA17 LYS 97 HB3 -0.02 0.06 -0.05 -0.04 1.79 1.74 2docA17 LYS 97 HG2 -0.02 -0.07 -0.50 -0.04 1.46 0.83 2docA17 LYS 97 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.39 2docA17 LYS 97 HD2 -0.02 0.20 0.03 -0.04 1.69 1.86 2docA17 LYS 97 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.66 2docA17 LYS 97 HE2 -0.01 -0.06 -0.24 -0.04 2.99 2.64 2docA17 LYS 97 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.76 2docA17 GLY 98 H -0.03 0.04 0.07 -0.55 8.43 7.95 2docA17 GLY 98 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 2docA17 GLY 98 HA3 -0.03 0.08 0.50 -0.51 4.01 4.05 2docA17 GLN 99 H -0.05 0.20 0.13 -0.55 8.47 8.20 2docA17 GLN 99 HA -0.14 0.13 1.10 -0.75 4.36 4.70 2docA17 GLN 99 HB2 -0.08 -0.04 -0.02 -0.04 2.15 1.97 2docA17 GLN 99 HB3 -0.07 -0.04 0.15 -0.04 2.02 2.03 2docA17 GLN 99 HG2 -0.33 0.15 -0.20 -0.04 2.40 1.98 2docA17 GLN 99 HG3 -0.30 0.01 -0.13 -0.04 2.39 1.92 2docA17 GLN 99 HE21 0.12 -0.03 -0.06 -0.04 6.97 6.96 2docA17 GLN 99 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.63 2docA17 GLY 100 H -0.15 0.55 0.34 -0.55 8.43 8.62 2docA17 GLY 100 HA2 -0.09 -0.04 0.38 -0.51 4.01 3.76 2docA17 GLY 100 HA3 -0.10 0.36 0.42 -0.51 4.01 4.17 2docA17 ASP 101 H -0.07 0.06 0.14 -0.55 8.40 7.99 2docA17 ASP 101 HA -0.04 0.06 0.40 -0.75 4.63 4.29 2docA17 ASP 101 HB2 -0.02 -0.11 0.11 -0.04 2.71 2.66 2docA17 ASP 101 HB3 0.01 0.08 0.08 -0.04 2.70 2.82 2docA17 TYR 102 H 0.16 0.07 0.17 -0.55 8.29 8.14 2docA17 TYR 102 HA -0.04 0.13 0.67 -0.75 4.56 4.56 2docA17 TYR 102 HB2 -0.07 -0.05 0.12 -0.04 3.06 3.02 2docA17 TYR 102 HB3 -0.07 0.04 -0.04 -0.04 2.98 2.87 2docA17 TYR 102 HD2 -0.08 -0.04 -0.08 -0.04 7.15 6.91 2docA17 TYR 102 HE2 -0.08 0.01 -0.08 -0.04 6.85 6.66 2docA17 SER 103 H 0.05 0.59 0.28 -0.55 8.46 8.82 2docA17 SER 103 HA 0.04 0.03 0.38 -0.75 4.49 4.19 2docA17 SER 103 HB2 0.00 0.10 0.19 -0.04 3.95 4.20 2docA17 SER 103 HB3 0.01 -0.16 0.23 -0.04 3.93 3.97 2docA17 LYS 104 H 0.05 0.10 0.14 -0.55 8.42 8.16 2docA17 LYS 104 HA 0.04 0.02 0.43 -0.75 4.32 4.06 2docA17 LYS 104 HB2 0.04 -0.03 0.17 -0.04 1.87 2.01 2docA17 LYS 104 HB3 0.05 0.01 0.12 -0.04 1.79 1.92 2docA17 LYS 104 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 2docA17 LYS 104 HG3 0.04 0.10 -0.05 -0.04 1.46 1.51 2docA17 LYS 104 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2docA17 LYS 104 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 2docA17 LYS 104 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 2docA17 LYS 104 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 2docA17 ILE 105 H 0.04 0.09 0.22 -0.55 8.25 8.05 2docA17 ILE 105 HA 0.08 0.02 0.32 -0.75 4.18 3.85 2docA17 ILE 105 HB 0.05 -0.06 0.10 -0.04 1.89 1.94 2docA17 ILE 105 HG12 0.02 0.01 0.12 -0.04 1.49 1.60 2docA17 ILE 105 HG13 0.04 -0.02 0.01 -0.04 1.21 1.20 2docA17 ILE 105 HG23 0.12 0.02 -0.16 -0.04 0.93 0.86 2docA17 ILE 105 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 2docA17 GLU 106 H 0.10 0.61 0.39 -0.55 8.60 9.16 2docA17 GLU 106 HA 0.08 0.13 0.88 -0.75 4.29 4.63 2docA17 GLU 106 HB2 0.14 0.07 0.12 -0.04 2.09 2.39 2docA17 GLU 106 HB3 0.15 -0.10 0.01 -0.04 1.99 2.01 2docA17 GLU 106 HG2 0.08 0.07 -0.00 -0.04 2.34 2.45 2docA17 GLU 106 HG3 0.10 -0.10 -0.09 -0.04 2.34 2.21 2docA17 ILE 107 H 0.07 0.21 0.15 -0.55 8.25 8.14 2docA17 ILE 107 HA -0.10 0.24 1.02 -0.75 4.18 4.59 2docA17 ILE 107 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 2docA17 ILE 107 HG12 -0.02 0.02 -0.20 -0.04 1.49 1.24 2docA17 ILE 107 HG13 0.02 -0.03 -0.62 -0.04 1.21 0.53 2docA17 ILE 107 HG23 -0.07 -0.00 -0.17 -0.04 0.93 0.65 2docA17 ILE 107 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 2docA17 PHE 108 H -0.42 0.59 0.27 -0.55 8.34 8.23 2docA17 PHE 108 HA 0.05 0.17 0.99 -0.75 4.62 5.07 2docA17 PHE 108 HB2 0.05 0.04 -0.04 -0.04 3.15 3.15 2docA17 PHE 108 HB3 0.05 -0.03 -0.11 -0.04 3.06 2.92 2docA17 PHE 108 HD2 0.07 0.00 -0.37 -0.04 7.28 6.95 2docA17 PHE 108 HE2 -0.01 0.00 -0.19 -0.04 7.38 7.14 2docA17 PHE 108 HZ -0.07 -0.00 -0.18 -0.04 7.32 7.02 2docA17 GLN 109 H 0.19 0.18 0.13 -0.55 8.47 8.42 2docA17 GLN 109 HA 0.16 0.16 1.02 -0.75 4.36 4.94 2docA17 GLN 109 HB2 0.04 -0.08 -0.06 -0.04 2.15 2.01 2docA17 GLN 109 HB3 0.08 -0.03 0.11 -0.04 2.02 2.14 2docA17 GLN 109 HG2 0.08 0.37 -0.32 -0.04 2.40 2.48 2docA17 GLN 109 HG3 0.04 -0.06 -0.34 -0.04 2.39 1.99 2docA17 GLN 109 HE21 -0.00 -0.03 -0.18 -0.04 6.97 6.72 2docA17 GLN 109 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.55 2docA17 THR 110 H 0.30 0.57 0.27 -0.55 8.28 8.87 2docA17 THR 110 HA 0.14 0.10 0.31 -0.75 4.39 4.19 2docA17 THR 110 HB 0.10 -0.00 0.20 -0.04 4.32 4.57 2docA17 THR 110 HG23 0.23 -0.01 -0.19 -0.04 1.22 1.20 2docA17 LEU 111 H 0.05 0.30 -0.05 -0.55 8.37 8.12 2docA17 LEU 111 HA 0.04 0.22 0.64 -0.75 4.35 4.50 2docA17 LEU 111 HB2 0.02 -0.18 -0.12 -0.04 1.64 1.31 2docA17 LEU 111 HB3 0.02 0.08 -0.04 -0.04 1.64 1.65 2docA17 LEU 111 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 2docA17 LEU 111 HD13 0.00 0.07 0.04 -0.04 0.93 1.00 2docA17 LEU 111 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2docA17 PRO 112 HA 0.03 -0.03 0.46 -0.51 4.44 4.39 2docA17 PRO 112 HB2 0.01 0.10 -0.00 -0.04 2.28 2.36 2docA17 PRO 112 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 2docA17 PRO 112 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 2docA17 PRO 112 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2docA17 PRO 112 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 2docA17 PRO 112 HD3 0.03 0.23 0.22 -0.04 3.65 4.08 2docA17 VAL 113 H 0.02 0.07 0.19 -0.55 8.24 7.98 2docA17 VAL 113 HA 0.01 -0.05 0.36 -0.75 4.13 3.71 2docA17 VAL 113 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 2docA17 VAL 113 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2docA17 VAL 113 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 2docA17 SER 114 H 0.01 0.12 0.23 -0.55 8.46 8.26 2docA17 SER 114 HA 0.01 0.12 0.85 -0.75 4.49 4.72 2docA17 SER 114 HB2 0.01 0.12 -0.02 -0.04 3.95 4.02 2docA17 SER 114 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 2docA17 GLY 115 H 0.00 0.08 0.08 -0.55 8.43 8.04 2docA17 GLY 115 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2docA17 GLY 115 HA3 0.00 0.14 0.60 -0.51 4.01 4.24 2docA17 PRO 116 HA 0.00 0.09 0.40 -0.51 4.44 4.42 2docA17 PRO 116 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2docA17 PRO 116 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2docA17 PRO 116 HG2 0.00 -0.04 0.14 -0.04 2.03 2.10 2docA17 PRO 116 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2docA17 PRO 116 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 2docA17 PRO 116 HD3 0.00 0.11 0.18 -0.04 3.65 3.90 2docA17 SER 117 H 0.00 0.03 -0.02 -0.55 8.46 7.93 2docA17 SER 117 HA 0.00 -0.03 0.40 -0.75 4.49 4.11 2docA17 SER 117 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2docA17 SER 117 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 2docA17 SER 118 H 0.00 0.01 0.18 -0.55 8.46 8.10 2docA17 SER 118 HA 0.00 0.14 0.43 -0.75 4.49 4.31 2docA17 SER 118 HB2 0.00 -0.04 0.07 -0.04 3.95 3.93 2docA17 SER 118 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2docA17 GLY 119 H 0.00 0.23 0.07 -0.55 8.43 8.18 2docA17 GLY 119 HA2 -0.00 0.04 0.15 -0.51 4.01 3.69 2docA17 GLY 119 HA3 -0.00 0.19 0.34 -0.51 4.01 4.03