============================================================================= 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 -25.223 -15.797 -5.558 -99.200 -91.000 TYR 22 0.840 4.008 -10.020 -1.140 -99.200 -91.000 PHE 38 1.000 -0.224 -1.242 -3.437 -99.200 -91.000 HIS 44 0.900 -9.658 -14.132 -5.525 -99.200 -91.000 HIS 50 0.900 -14.575 -2.806 -8.801 -99.200 -91.000 HIS 51 0.900 -11.734 0.083 -4.648 -99.200 -91.000 TYR 52 0.840 -4.812 -3.592 -4.349 -99.200 -91.000 TRP 64 1.040 -6.666 7.545 10.349 -99.200 -91.000 TRP6 64 1.020 -4.778 6.344 9.600 -99.200 -91.000 HIS 70 0.900 -6.861 7.973 -10.767 -99.200 -91.000 TYR 87 0.840 2.618 13.661 6.354 -99.200 -91.000 TYR 102 0.840 -7.351 -0.904 6.224 -99.200 -91.000 PHE 108 1.000 4.393 8.632 3.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2docA5 GLY 1 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2docA5 GLY 1 HA3 0.01 -0.06 0.17 -0.51 4.01 3.62 2docA5 SER 2 H 0.01 0.14 -0.05 -0.55 8.46 8.01 2docA5 SER 2 HA 0.00 0.15 0.90 -0.75 4.49 4.79 2docA5 SER 2 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2docA5 SER 2 HB3 0.00 -0.00 0.09 -0.04 3.93 3.99 2docA5 SER 3 H 0.00 0.20 0.07 -0.55 8.46 8.19 2docA5 SER 3 HA 0.00 -0.01 0.30 -0.75 4.49 4.03 2docA5 SER 3 HB2 0.00 0.07 -0.28 -0.04 3.95 3.70 2docA5 SER 3 HB3 0.00 0.02 0.23 -0.04 3.93 4.14 2docA5 GLY 4 H 0.00 -0.00 -0.57 -0.55 8.43 7.32 2docA5 GLY 4 HA2 0.01 -0.07 0.30 -0.51 4.01 3.73 2docA5 GLY 4 HA3 0.01 0.11 0.43 -0.51 4.01 4.04 2docA5 SER 5 H 0.01 0.07 0.08 -0.55 8.46 8.07 2docA5 SER 5 HA 0.01 0.12 0.44 -0.75 4.49 4.31 2docA5 SER 5 HB2 0.02 -0.09 0.12 -0.04 3.95 3.96 2docA5 SER 5 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 2docA5 SER 6 H 0.02 0.11 0.08 -0.55 8.46 8.13 2docA5 SER 6 HA 0.04 0.26 0.83 -0.75 4.49 4.86 2docA5 SER 6 HB2 0.02 0.14 -0.04 -0.04 3.95 4.03 2docA5 SER 6 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 2docA5 GLY 7 H 0.05 0.12 -0.19 -0.55 8.43 7.87 2docA5 GLY 7 HA2 0.02 0.07 0.49 -0.51 4.01 4.08 2docA5 GLY 7 HA3 0.03 0.04 0.30 -0.51 4.01 3.88 2docA5 GLN 8 H -0.00 0.23 0.17 -0.55 8.47 8.32 2docA5 GLN 8 HA 0.02 0.12 0.62 -0.75 4.36 4.37 2docA5 GLN 8 HB2 -0.07 0.03 0.20 -0.04 2.15 2.27 2docA5 GLN 8 HB3 -0.11 -0.02 0.21 -0.04 2.02 2.05 2docA5 GLN 8 HG2 0.05 0.15 0.11 -0.04 2.40 2.67 2docA5 GLN 8 HG3 0.03 0.01 0.07 -0.04 2.39 2.47 2docA5 GLN 8 HE21 0.14 0.13 -0.46 -0.04 6.97 6.75 2docA5 GLN 8 HE22 0.19 -0.01 -0.12 -0.04 7.69 7.70 2docA5 GLU 9 H -0.09 0.41 -0.73 -0.55 8.60 7.65 2docA5 GLU 9 HA -0.24 0.17 0.77 -0.75 4.29 4.23 2docA5 GLU 9 HB2 -0.07 0.05 0.10 -0.04 2.09 2.13 2docA5 GLU 9 HB3 -0.08 0.03 -0.14 -0.04 1.99 1.76 2docA5 GLU 9 HG2 -0.02 -0.10 -0.14 -0.04 2.34 2.04 2docA5 GLU 9 HG3 -0.01 0.06 -0.19 -0.04 2.34 2.16 2docA5 TYR 10 H -0.86 0.11 -0.16 -0.55 8.29 6.84 2docA5 TYR 10 HA 0.00 0.18 0.51 -0.75 4.56 4.49 2docA5 TYR 10 HB2 0.00 0.06 -0.02 -0.04 3.06 3.06 2docA5 TYR 10 HB3 0.00 0.08 0.09 -0.04 2.98 3.11 2docA5 TYR 10 HD2 0.00 0.13 0.08 -0.04 7.15 7.32 2docA5 TYR 10 HE2 0.00 0.07 0.01 -0.04 6.85 6.89 2docA5 ILE 11 H -0.19 -0.05 0.03 -0.55 8.25 7.49 2docA5 ILE 11 HA 0.05 0.32 0.88 -0.75 4.18 4.67 2docA5 ILE 11 HB 0.22 -0.03 0.01 -0.04 1.89 2.05 2docA5 ILE 11 HG12 0.27 -0.13 -0.36 -0.04 1.49 1.23 2docA5 ILE 11 HG13 0.14 0.05 -0.07 -0.04 1.21 1.28 2docA5 ILE 11 HG23 0.06 0.02 -0.16 -0.04 0.93 0.82 2docA5 ILE 11 HD13 0.07 0.03 -0.03 -0.04 0.88 0.91 2docA5 LEU 12 H -0.26 0.00 0.05 -0.55 8.37 7.62 2docA5 LEU 12 HA -0.05 0.06 0.29 -0.75 4.35 3.90 2docA5 LEU 12 HB2 -0.31 0.03 0.09 -0.04 1.64 1.42 2docA5 LEU 12 HB3 -0.12 0.10 0.05 -0.04 1.64 1.64 2docA5 LEU 12 HG -0.02 -0.08 0.02 -0.04 1.64 1.52 2docA5 LEU 12 HD13 -0.08 0.02 0.04 -0.04 0.93 0.87 2docA5 LEU 12 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 2docA5 ALA 13 H -0.13 -0.11 -0.98 -0.55 8.40 6.63 2docA5 ALA 13 HA -0.06 0.18 0.64 -0.75 4.34 4.35 2docA5 ALA 13 HB3 -0.07 -0.00 -0.06 -0.04 1.41 1.23 2docA5 LEU 14 H -0.03 0.16 -0.26 -0.55 8.37 7.69 2docA5 LEU 14 HA -0.02 0.19 0.78 -0.75 4.35 4.54 2docA5 LEU 14 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 2docA5 LEU 14 HB3 -0.00 -0.03 0.18 -0.04 1.64 1.75 2docA5 LEU 14 HG -0.01 -0.06 -0.13 -0.04 1.64 1.40 2docA5 LEU 14 HD13 0.01 0.04 0.07 -0.04 0.93 1.01 2docA5 LEU 14 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2docA5 ALA 15 H -0.03 0.10 -0.57 -0.55 8.40 7.36 2docA5 ALA 15 HA -0.02 0.14 0.80 -0.75 4.34 4.52 2docA5 ALA 15 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.30 2docA5 ASP 16 H -0.02 -0.12 0.20 -0.55 8.40 7.91 2docA5 ASP 16 HA -0.03 0.11 0.54 -0.75 4.63 4.50 2docA5 ASP 16 HB2 -0.05 -0.00 -0.07 -0.04 2.71 2.55 2docA5 ASP 16 HB3 -0.03 0.03 0.05 -0.04 2.70 2.70 2docA5 VAL 17 H -0.03 0.13 0.07 -0.55 8.24 7.85 2docA5 VAL 17 HA -0.03 -0.02 0.40 -0.75 4.13 3.73 2docA5 VAL 17 HB -0.06 0.10 -0.01 -0.04 2.12 2.11 2docA5 VAL 17 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.68 2docA5 VAL 17 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 2docA5 PRO 18 HA -0.02 0.02 0.31 -0.51 4.44 4.24 2docA5 PRO 18 HB2 -0.02 0.12 0.09 -0.04 2.28 2.43 2docA5 PRO 18 HB3 0.02 0.03 0.29 -0.04 2.02 2.32 2docA5 PRO 18 HG2 -0.11 0.19 0.08 -0.04 2.03 2.15 2docA5 PRO 18 HG3 -0.10 -0.07 -0.09 -0.04 2.03 1.74 2docA5 PRO 18 HD2 -0.07 -0.05 0.25 -0.04 3.68 3.78 2docA5 PRO 18 HD3 -0.02 0.13 0.24 -0.04 3.65 3.96 2docA5 SER 19 H -0.00 0.18 0.12 -0.55 8.46 8.22 2docA5 SER 19 HA -0.02 0.01 0.57 -0.75 4.49 4.29 2docA5 SER 19 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2docA5 SER 19 HB3 0.01 -0.01 0.04 -0.04 3.93 3.94 2docA5 SER 20 H 0.00 0.01 0.14 -0.55 8.46 8.06 2docA5 SER 20 HA -0.02 0.14 0.43 -0.75 4.49 4.29 2docA5 SER 20 HB2 0.03 -0.00 -0.21 -0.04 3.95 3.72 2docA5 SER 20 HB3 0.01 -0.06 -0.37 -0.04 3.93 3.47 2docA5 PRO 21 HA 0.21 0.06 0.33 -0.51 4.44 4.53 2docA5 PRO 21 HB2 0.07 -0.03 0.13 -0.04 2.28 2.41 2docA5 PRO 21 HB3 0.16 0.10 0.11 -0.04 2.02 2.35 2docA5 PRO 21 HG2 -0.06 -0.05 -0.03 -0.04 2.03 1.84 2docA5 PRO 21 HG3 -0.12 -0.03 -0.19 -0.04 2.03 1.66 2docA5 PRO 21 HD2 -0.02 0.15 0.28 -0.04 3.68 4.05 2docA5 PRO 21 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 2docA5 TYR 22 H 0.11 0.36 0.17 -0.55 8.29 8.38 2docA5 TYR 22 HA 0.05 0.14 0.68 -0.75 4.56 4.67 2docA5 TYR 22 HB2 0.04 -0.04 0.13 -0.04 3.06 3.14 2docA5 TYR 22 HB3 0.04 0.12 -0.21 -0.04 2.98 2.89 2docA5 TYR 22 HD2 0.05 -0.03 -0.09 -0.04 7.15 7.03 2docA5 TYR 22 HE2 0.04 0.14 -0.04 -0.04 6.85 6.95 2docA5 GLY 23 H 0.15 0.21 0.13 -0.55 8.43 8.37 2docA5 GLY 23 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2docA5 GLY 23 HA3 -0.18 0.12 0.56 -0.51 4.01 4.00 2docA5 VAL 24 H 0.04 -0.06 -0.77 -0.55 8.24 6.90 2docA5 VAL 24 HA 0.14 0.19 0.33 -0.75 4.13 4.04 2docA5 VAL 24 HB 0.07 -0.02 -0.05 -0.04 2.12 2.08 2docA5 VAL 24 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.93 2docA5 VAL 24 HG23 0.09 -0.02 -0.30 -0.04 0.95 0.68 2docA5 LYS 25 H 0.06 0.71 0.38 -0.55 8.42 9.01 2docA5 LYS 25 HA 0.06 0.03 0.64 -0.75 4.32 4.29 2docA5 LYS 25 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 2docA5 LYS 25 HB3 0.04 0.09 -0.07 -0.04 1.79 1.81 2docA5 LYS 25 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.37 2docA5 LYS 25 HG3 0.00 0.18 0.16 -0.04 1.46 1.76 2docA5 LYS 25 HD2 -0.01 -0.14 -0.14 -0.04 1.69 1.35 2docA5 LYS 25 HD3 0.00 0.06 -0.29 -0.04 1.68 1.41 2docA5 LYS 25 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2docA5 LYS 25 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.79 2docA5 ILE 26 H 0.04 0.16 0.12 -0.55 8.25 8.02 2docA5 ILE 26 HA -0.04 0.19 0.75 -0.75 4.18 4.32 2docA5 ILE 26 HB -0.01 0.03 0.10 -0.04 1.89 1.97 2docA5 ILE 26 HG12 0.07 0.02 -0.01 -0.04 1.49 1.53 2docA5 ILE 26 HG13 -0.15 0.00 -0.11 -0.04 1.21 0.91 2docA5 ILE 26 HG23 -0.16 0.05 -0.21 -0.04 0.93 0.57 2docA5 ILE 26 HD13 -0.04 -0.00 -0.29 -0.04 0.88 0.51 2docA5 ILE 27 H -0.04 0.26 0.30 -0.55 8.25 8.22 2docA5 ILE 27 HA -0.02 0.21 0.83 -0.75 4.18 4.44 2docA5 ILE 27 HB -0.03 -0.00 0.02 -0.04 1.89 1.84 2docA5 ILE 27 HG12 -0.05 0.04 0.09 -0.04 1.49 1.53 2docA5 ILE 27 HG13 -0.04 -0.03 -0.00 -0.04 1.21 1.09 2docA5 ILE 27 HG23 -0.03 0.04 -0.06 -0.04 0.93 0.85 2docA5 ILE 27 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73 2docA5 GLU 28 H -0.06 0.14 0.10 -0.55 8.60 8.24 2docA5 GLU 28 HA -0.03 0.26 0.91 -0.75 4.29 4.67 2docA5 GLU 28 HB2 -0.05 -0.08 0.17 -0.04 2.09 2.09 2docA5 GLU 28 HB3 -0.04 0.02 0.01 -0.04 1.99 1.95 2docA5 GLU 28 HG2 -0.03 0.18 -0.20 -0.04 2.34 2.26 2docA5 GLU 28 HG3 -0.04 -0.05 -0.19 -0.04 2.34 2.02 2docA5 LEU 29 H -0.04 0.29 -0.04 -0.55 8.37 8.03 2docA5 LEU 29 HA -0.12 -0.00 0.95 -0.75 4.35 4.42 2docA5 LEU 29 HB2 -0.10 -0.05 -0.05 -0.04 1.64 1.39 2docA5 LEU 29 HB3 -0.02 0.03 0.07 -0.04 1.64 1.67 2docA5 LEU 29 HG 0.00 0.09 -0.31 -0.04 1.64 1.39 2docA5 LEU 29 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.64 2docA5 LEU 29 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 2docA5 SER 30 H -0.07 0.61 0.28 -0.55 8.46 8.74 2docA5 SER 30 HA -0.01 0.23 0.87 -0.75 4.49 4.83 2docA5 SER 30 HB2 -0.02 0.08 -0.02 -0.04 3.95 3.94 2docA5 SER 30 HB3 -0.03 -0.00 0.14 -0.04 3.93 4.00 2docA5 GLN 31 H 0.00 0.14 0.19 -0.55 8.47 8.26 2docA5 GLN 31 HA 0.04 0.06 0.68 -0.75 4.36 4.39 2docA5 GLN 31 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 2docA5 GLN 31 HB3 0.02 0.11 -0.01 -0.04 2.02 2.09 2docA5 GLN 31 HG2 0.01 -0.17 0.16 -0.04 2.40 2.36 2docA5 GLN 31 HG3 0.01 0.02 0.03 -0.04 2.39 2.42 2docA5 GLN 31 HE21 0.00 0.09 0.05 -0.04 6.97 7.07 2docA5 GLN 31 HE22 -0.00 -0.10 0.13 -0.04 7.69 7.68 2docA5 THR 32 H -0.00 -0.19 -0.02 -0.55 8.28 7.52 2docA5 THR 32 HA 0.00 0.44 0.76 -0.75 4.39 4.84 2docA5 THR 32 HB -0.01 -0.11 0.12 -0.04 4.32 4.28 2docA5 THR 32 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2docA5 THR 33 H -0.02 -0.22 0.06 -0.55 8.28 7.54 2docA5 THR 33 HA -0.05 0.44 0.92 -0.75 4.39 4.94 2docA5 THR 33 HB -0.05 -0.01 0.05 -0.04 4.32 4.28 2docA5 THR 33 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2docA5 ALA 34 H -0.10 0.37 0.24 -0.55 8.40 8.36 2docA5 ALA 34 HA -0.19 0.05 0.81 -0.75 4.34 4.25 2docA5 ALA 34 HB3 -0.58 0.05 -0.16 -0.04 1.41 0.68 2docA5 LYS 35 H -0.14 0.61 0.19 -0.55 8.42 8.53 2docA5 LYS 35 HA -0.07 0.23 0.98 -0.75 4.32 4.71 2docA5 LYS 35 HB2 -0.06 0.02 0.08 -0.04 1.87 1.87 2docA5 LYS 35 HB3 -0.07 -0.23 0.24 -0.04 1.79 1.69 2docA5 LYS 35 HG2 -0.05 0.00 -0.31 -0.04 1.46 1.06 2docA5 LYS 35 HG3 -0.04 0.02 -0.20 -0.04 1.46 1.20 2docA5 LYS 35 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 2docA5 LYS 35 HD3 -0.05 0.02 -0.12 -0.04 1.68 1.49 2docA5 LYS 35 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 2docA5 LYS 35 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.85 2docA5 VAL 36 H -0.02 0.73 0.32 -0.55 8.24 8.73 2docA5 VAL 36 HA -0.01 0.10 0.77 -0.75 4.13 4.24 2docA5 VAL 36 HB 0.02 -0.00 -0.15 -0.04 2.12 1.94 2docA5 VAL 36 HG13 0.18 0.04 0.02 -0.04 0.97 1.17 2docA5 VAL 36 HG23 0.15 0.01 -0.27 -0.04 0.95 0.80 2docA5 SER 37 H 0.01 0.55 0.22 -0.55 8.46 8.69 2docA5 SER 37 HA -0.18 0.16 1.04 -0.75 4.49 4.75 2docA5 SER 37 HB2 -0.09 -0.08 -0.01 -0.04 3.95 3.73 2docA5 SER 37 HB3 -0.05 0.12 0.20 -0.04 3.93 4.16 2docA5 PHE 38 H -0.65 0.53 0.22 -0.55 8.34 7.89 2docA5 PHE 38 HA -0.12 0.14 0.62 -0.75 4.62 4.51 2docA5 PHE 38 HB2 -0.12 -0.02 0.12 -0.04 3.15 3.09 2docA5 PHE 38 HB3 -0.07 -0.11 -0.14 -0.04 3.06 2.70 2docA5 PHE 38 HD2 -0.17 -0.01 -0.27 -0.04 7.28 6.79 2docA5 PHE 38 HE2 -0.69 -0.03 -0.16 -0.04 7.38 6.45 2docA5 PHE 38 HZ -0.32 -0.02 -0.25 -0.04 7.32 6.69 2docA5 ASN 39 H -0.01 0.33 0.26 -0.55 8.53 8.56 2docA5 ASN 39 HA -0.16 0.16 0.94 -0.75 4.76 4.94 2docA5 ASN 39 HB2 -0.81 0.08 0.06 -0.04 2.88 2.17 2docA5 ASN 39 HB3 -0.23 -0.03 0.12 -0.04 2.79 2.61 2docA5 ASN 39 HD21 -0.68 0.03 -0.10 -0.04 7.03 6.23 2docA5 ASN 39 HD22 -0.20 0.00 -0.09 -0.04 7.74 7.41 2docA5 LYS 40 H 0.01 0.08 0.12 -0.55 8.42 8.07 2docA5 LYS 40 HA 0.24 0.12 0.47 -0.75 4.32 4.39 2docA5 LYS 40 HB2 0.12 -0.04 0.02 -0.04 1.87 1.92 2docA5 LYS 40 HB3 0.17 0.10 0.03 -0.04 1.79 2.05 2docA5 LYS 40 HG2 0.13 0.05 -0.04 -0.04 1.46 1.56 2docA5 LYS 40 HG3 0.04 -0.06 0.04 -0.04 1.46 1.45 2docA5 LYS 40 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.71 2docA5 LYS 40 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 2docA5 LYS 40 HE2 0.20 0.02 -0.00 -0.04 2.99 3.17 2docA5 LYS 40 HE3 0.32 0.07 -0.03 -0.04 2.99 3.30 2docA5 PRO 41 HA 0.23 0.03 0.41 -0.51 4.44 4.60 2docA5 PRO 41 HB2 0.09 0.03 0.08 -0.04 2.28 2.44 2docA5 PRO 41 HB3 0.12 0.26 -0.05 -0.04 2.02 2.31 2docA5 PRO 41 HG2 0.13 0.00 0.04 -0.04 2.03 2.16 2docA5 PRO 41 HG3 0.10 0.03 0.10 -0.04 2.03 2.22 2docA5 PRO 41 HD2 0.25 0.04 0.18 -0.04 3.68 4.11 2docA5 PRO 41 HD3 0.35 0.14 0.18 -0.04 3.65 4.28 2docA5 ASP 42 H 0.09 0.17 0.14 -0.55 8.40 8.25 2docA5 ASP 42 HA 0.06 0.06 0.31 -0.75 4.63 4.31 2docA5 ASP 42 HB2 -0.10 0.01 0.13 -0.04 2.71 2.71 2docA5 ASP 42 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 2docA5 SER 43 H 0.05 0.05 -0.62 -0.55 8.46 7.40 2docA5 SER 43 HA 0.02 0.17 0.81 -0.75 4.49 4.74 2docA5 SER 43 HB2 -0.02 -0.00 -0.20 -0.04 3.95 3.69 2docA5 SER 43 HB3 -0.03 -0.03 -0.08 -0.04 3.93 3.75 2docA5 HIS 44 H -0.10 0.09 0.16 -0.55 8.41 8.02 2docA5 HIS 44 HA -0.01 0.16 0.97 -0.75 4.63 5.00 2docA5 HIS 44 HB2 -0.01 -0.05 0.08 -0.04 3.26 3.25 2docA5 HIS 44 HB3 0.02 0.03 -0.02 -0.04 3.20 3.18 2docA5 HIS 44 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.92 2docA5 HIS 44 HE1 0.00 -0.05 -0.95 -0.04 7.75 6.71 2docA5 GLY 45 H -0.69 -0.05 0.14 -0.55 8.43 7.29 2docA5 GLY 45 HA2 -0.21 0.01 0.26 -0.51 4.01 3.56 2docA5 GLY 45 HA3 -0.12 0.51 0.98 -0.51 4.01 4.87 2docA5 GLY 46 H -0.04 -0.01 0.26 -0.55 8.43 8.09 2docA5 GLY 46 HA2 0.02 0.19 0.66 -0.51 4.01 4.36 2docA5 GLY 46 HA3 0.02 -0.00 0.32 -0.51 4.01 3.84 2docA5 VAL 47 H 0.11 0.03 -0.01 -0.55 8.24 7.82 2docA5 VAL 47 HA 0.10 0.26 0.86 -0.75 4.13 4.59 2docA5 VAL 47 HB 0.05 0.09 0.04 -0.04 2.12 2.26 2docA5 VAL 47 HG13 0.05 0.02 -0.19 -0.04 0.97 0.81 2docA5 VAL 47 HG23 0.04 -0.03 -0.08 -0.04 0.95 0.84 2docA5 PRO 48 HA -0.36 0.05 0.40 -0.51 4.44 4.02 2docA5 PRO 48 HB2 -0.09 0.15 -0.03 -0.04 2.28 2.27 2docA5 PRO 48 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 2docA5 PRO 48 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 2docA5 PRO 48 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2docA5 PRO 48 HD2 0.02 0.02 0.21 -0.04 3.68 3.90 2docA5 PRO 48 HD3 -0.01 0.21 0.17 -0.04 3.65 3.99 2docA5 ILE 49 H -0.11 0.10 0.16 -0.55 8.25 7.85 2docA5 ILE 49 HA -0.06 -0.01 0.51 -0.75 4.18 3.86 2docA5 ILE 49 HB -0.07 -0.01 0.10 -0.04 1.89 1.87 2docA5 ILE 49 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.23 2docA5 ILE 49 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.23 2docA5 ILE 49 HG23 -0.35 0.01 -0.07 -0.04 0.93 0.48 2docA5 ILE 49 HD13 -0.04 0.02 0.04 -0.04 0.88 0.85 2docA5 HIS 50 H -0.01 0.44 0.46 -0.55 8.41 8.76 2docA5 HIS 50 HA 0.02 0.14 0.83 -0.75 4.63 4.88 2docA5 HIS 50 HB2 0.03 -0.05 0.08 -0.04 3.26 3.28 2docA5 HIS 50 HB3 0.19 0.02 0.08 -0.04 3.20 3.45 2docA5 HIS 50 HD2 0.11 -0.01 -0.15 -0.04 6.97 6.87 2docA5 HIS 50 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2docA5 HIS 51 H -0.13 0.37 0.34 -0.55 8.41 8.44 2docA5 HIS 51 HA 0.10 0.16 0.49 -0.75 4.63 4.63 2docA5 HIS 51 HB2 0.11 -0.00 0.26 -0.04 3.26 3.59 2docA5 HIS 51 HB3 0.15 0.09 -0.17 -0.04 3.20 3.22 2docA5 HIS 51 HD2 0.04 0.16 -0.16 -0.04 6.97 6.97 2docA5 HIS 51 HE1 -0.08 0.01 -0.11 -0.04 7.75 7.53 2docA5 TYR 52 H 0.38 0.22 0.25 -0.55 8.29 8.59 2docA5 TYR 52 HA -0.12 0.18 1.18 -0.75 4.56 5.05 2docA5 TYR 52 HB2 0.16 -0.03 0.05 -0.04 3.06 3.19 2docA5 TYR 52 HB3 -0.08 0.03 0.01 -0.04 2.98 2.90 2docA5 TYR 52 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.89 2docA5 TYR 52 HE2 0.08 0.03 -0.11 -0.04 6.85 6.81 2docA5 GLN 53 H -0.04 0.54 0.27 -0.55 8.47 8.69 2docA5 GLN 53 HA 0.13 0.15 0.95 -0.75 4.36 4.83 2docA5 GLN 53 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 2docA5 GLN 53 HB3 -0.03 0.00 0.06 -0.04 2.02 2.02 2docA5 GLN 53 HG2 0.10 -0.02 -0.04 -0.04 2.40 2.41 2docA5 GLN 53 HG3 0.08 -0.00 -0.09 -0.04 2.39 2.33 2docA5 GLN 53 HE21 0.13 0.01 -0.12 -0.04 6.97 6.95 2docA5 GLN 53 HE22 0.12 -0.00 -0.16 -0.04 7.69 7.60 2docA5 VAL 54 H 0.11 0.35 0.22 -0.55 8.24 8.38 2docA5 VAL 54 HA 0.10 0.33 1.06 -0.75 4.13 4.87 2docA5 VAL 54 HB 0.11 0.09 0.14 -0.04 2.12 2.43 2docA5 VAL 54 HG13 0.13 -0.01 -0.24 -0.04 0.97 0.82 2docA5 VAL 54 HG23 0.07 0.01 -0.21 -0.04 0.95 0.78 2docA5 ASP 55 H 0.19 0.37 0.23 -0.55 8.40 8.65 2docA5 ASP 55 HA 0.24 0.38 1.05 -0.75 4.63 5.55 2docA5 ASP 55 HB2 0.09 -0.03 -0.10 -0.04 2.71 2.63 2docA5 ASP 55 HB3 0.11 -0.01 0.06 -0.04 2.70 2.82 2docA5 VAL 56 H 0.25 0.70 0.33 -0.55 8.24 8.97 2docA5 VAL 56 HA 0.19 0.51 1.04 -0.75 4.13 5.13 2docA5 VAL 56 HB 0.21 -0.07 -0.20 -0.04 2.12 2.03 2docA5 VAL 56 HG13 0.10 0.01 -0.05 -0.04 0.97 0.99 2docA5 VAL 56 HG23 0.11 -0.00 -0.24 -0.04 0.95 0.78 2docA5 LYS 57 H -0.13 0.33 0.23 -0.55 8.42 8.30 2docA5 LYS 57 HA -0.06 0.10 0.52 -0.75 4.32 4.13 2docA5 LYS 57 HB2 -0.39 0.22 0.14 -0.04 1.87 1.80 2docA5 LYS 57 HB3 -0.61 -0.09 -0.35 -0.04 1.79 0.69 2docA5 LYS 57 HG2 -1.51 -0.05 -0.22 -0.04 1.46 -0.36 2docA5 LYS 57 HG3 -0.64 0.21 -0.49 -0.04 1.46 0.51 2docA5 LYS 57 HD2 -0.74 -0.03 -0.48 -0.04 1.69 0.41 2docA5 LYS 57 HD3 -2.35 -0.12 -0.48 -0.04 1.68 -1.31 2docA5 LYS 57 HE2 -0.64 -0.06 -0.16 -0.04 2.99 2.09 2docA5 LYS 57 HE3 -1.60 -0.07 -0.17 -0.04 2.99 1.10 2docA5 GLU 58 H -0.16 0.15 0.20 -0.55 8.60 8.24 2docA5 GLU 58 HA -0.49 0.32 0.83 -0.75 4.29 4.20 2docA5 GLU 58 HB2 -0.17 -0.00 0.27 -0.04 2.09 2.15 2docA5 GLU 58 HB3 -0.26 -0.19 0.16 -0.04 1.99 1.65 2docA5 GLU 58 HG2 -0.65 0.09 0.12 -0.04 2.34 1.86 2docA5 GLU 58 HG3 -0.25 0.01 0.04 -0.04 2.34 2.11 2docA5 VAL 59 H -0.34 0.43 0.26 -0.55 8.24 8.05 2docA5 VAL 59 HA -0.20 0.12 0.34 -0.75 4.13 3.63 2docA5 VAL 59 HB -0.17 -0.01 0.01 -0.04 2.12 1.92 2docA5 VAL 59 HG13 -0.18 0.03 -0.02 -0.04 0.97 0.76 2docA5 VAL 59 HG23 -0.09 0.01 -0.00 -0.04 0.95 0.82 2docA5 ALA 60 H -0.21 -0.14 -0.58 -0.55 8.40 6.92 2docA5 ALA 60 HA -0.10 0.22 0.81 -0.75 4.34 4.52 2docA5 ALA 60 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.26 2docA5 SER 61 H -0.18 -0.09 -0.08 -0.55 8.46 7.57 2docA5 SER 61 HA -0.09 0.12 0.65 -0.75 4.49 4.42 2docA5 SER 61 HB2 -0.10 0.01 0.14 -0.04 3.95 3.96 2docA5 SER 61 HB3 -0.17 -0.03 0.21 -0.04 3.93 3.90 2docA5 GLU 62 H -0.07 0.12 0.15 -0.55 8.60 8.25 2docA5 GLU 62 HA -0.11 0.28 0.77 -0.75 4.29 4.47 2docA5 GLU 62 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.08 2docA5 GLU 62 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 2docA5 GLU 62 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.27 2docA5 GLU 62 HG3 -0.03 0.04 -0.13 -0.04 2.34 2.18 2docA5 ILE 63 H -0.12 0.02 -0.17 -0.55 8.25 7.42 2docA5 ILE 63 HA 0.05 0.17 0.87 -0.75 4.18 4.51 2docA5 ILE 63 HB -0.03 -0.05 0.16 -0.04 1.89 1.92 2docA5 ILE 63 HG12 0.02 0.08 -0.04 -0.04 1.49 1.50 2docA5 ILE 63 HG13 -0.02 -0.16 -0.06 -0.04 1.21 0.93 2docA5 ILE 63 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 2docA5 ILE 63 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 2docA5 TRP 64 H 0.27 0.18 0.09 -0.55 7.97 7.97 2docA5 TRP 64 HA 0.01 0.13 0.50 -0.75 4.62 4.50 2docA5 TRP 64 HB2 -0.01 -0.02 0.07 -0.04 3.23 3.23 2docA5 TRP 64 HB3 0.00 0.00 -0.15 -0.04 3.23 3.04 2docA5 TRP 64 HD1 -0.02 0.05 -0.07 -0.04 7.22 7.13 2docA5 TRP 64 HE1 -0.04 0.01 -0.10 -0.04 10.20 10.03 2docA5 TRP 64 HE3 0.00 -0.08 -0.36 -0.04 7.59 7.12 2docA5 TRP 64 HZ2 -0.05 -0.01 -0.10 -0.04 7.44 7.24 2docA5 TRP 64 HZ3 -0.00 0.28 -0.16 -0.04 7.13 7.21 2docA5 TRP 64 HH2 -0.04 -0.03 -0.15 -0.04 7.19 6.93 2docA5 LYS 65 H 0.20 0.55 0.26 -0.55 8.42 8.88 2docA5 LYS 65 HA 0.12 0.10 0.99 -0.75 4.32 4.77 2docA5 LYS 65 HB2 0.09 0.10 0.27 -0.04 1.87 2.29 2docA5 LYS 65 HB3 0.08 0.01 0.07 -0.04 1.79 1.90 2docA5 LYS 65 HG2 0.06 -0.01 -0.14 -0.04 1.46 1.32 2docA5 LYS 65 HG3 0.03 0.07 0.07 -0.04 1.46 1.59 2docA5 LYS 65 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 2docA5 LYS 65 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 2docA5 LYS 65 HE2 0.04 -0.09 0.03 -0.04 2.99 2.93 2docA5 LYS 65 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2docA5 ILE 66 H 0.11 0.14 0.18 -0.55 8.25 8.13 2docA5 ILE 66 HA 0.13 0.28 0.84 -0.75 4.18 4.68 2docA5 ILE 66 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 2docA5 ILE 66 HG12 0.12 -0.02 -0.15 -0.04 1.49 1.40 2docA5 ILE 66 HG13 0.07 0.01 -0.05 -0.04 1.21 1.19 2docA5 ILE 66 HG23 0.08 -0.03 -0.09 -0.04 0.93 0.85 2docA5 ILE 66 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 2docA5 VAL 67 H 0.10 0.41 0.28 -0.55 8.24 8.47 2docA5 VAL 67 HA 0.05 0.08 0.81 -0.75 4.13 4.30 2docA5 VAL 67 HB 0.09 -0.02 0.08 -0.04 2.12 2.23 2docA5 VAL 67 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 2docA5 VAL 67 HG23 0.07 0.02 -0.25 -0.04 0.95 0.76 2docA5 ARG 68 H -0.00 0.14 0.13 -0.55 8.46 8.18 2docA5 ARG 68 HA 0.08 0.18 0.79 -0.75 4.34 4.63 2docA5 ARG 68 HB2 -0.07 -0.03 0.12 -0.04 1.90 1.88 2docA5 ARG 68 HB3 -0.11 0.08 -0.02 -0.04 1.80 1.71 2docA5 ARG 68 HG2 -0.10 0.04 0.01 -0.04 1.67 1.59 2docA5 ARG 68 HG3 0.03 -0.06 -0.07 -0.04 1.67 1.54 2docA5 ARG 68 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2docA5 ARG 68 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.07 2docA5 SER 69 H 0.11 0.25 0.28 -0.55 8.46 8.55 2docA5 SER 69 HA -0.01 0.10 0.72 -0.75 4.49 4.54 2docA5 SER 69 HB2 0.13 -0.02 -0.09 -0.04 3.95 3.93 2docA5 SER 69 HB3 0.16 0.02 -0.02 -0.04 3.93 4.04 2docA5 HIS 70 H 0.09 0.14 0.14 -0.55 8.41 8.23 2docA5 HIS 70 HA 0.03 0.08 0.51 -0.75 4.63 4.49 2docA5 HIS 70 HB2 0.02 -0.02 0.26 -0.04 3.26 3.49 2docA5 HIS 70 HB3 0.02 0.01 0.13 -0.04 3.20 3.32 2docA5 HIS 70 HD2 0.02 -0.03 0.14 -0.04 6.97 7.06 2docA5 HIS 70 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 2docA5 GLY 71 H 0.08 0.43 0.36 -0.55 8.43 8.75 2docA5 GLY 71 HA2 0.07 0.06 0.37 -0.51 4.01 4.01 2docA5 GLY 71 HA3 0.08 0.16 0.90 -0.51 4.01 4.63 2docA5 VAL 72 H 0.07 0.13 0.11 -0.55 8.24 8.00 2docA5 VAL 72 HA 0.25 0.14 0.62 -0.75 4.13 4.39 2docA5 VAL 72 HB 0.16 -0.00 0.12 -0.04 2.12 2.35 2docA5 VAL 72 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 2docA5 VAL 72 HG23 0.04 -0.02 0.02 -0.04 0.95 0.94 2docA5 GLN 73 H 0.11 0.16 -0.95 -0.55 8.47 7.25 2docA5 GLN 73 HA -0.03 0.07 0.33 -0.75 4.36 3.98 2docA5 GLN 73 HB2 -0.06 -0.15 0.14 -0.04 2.15 2.04 2docA5 GLN 73 HB3 0.02 0.06 -0.01 -0.04 2.02 2.04 2docA5 GLN 73 HG2 0.10 0.06 -0.26 -0.04 2.40 2.25 2docA5 GLN 73 HG3 0.00 -0.03 -0.37 -0.04 2.39 1.96 2docA5 GLN 73 HE21 0.09 -0.08 0.08 -0.04 6.97 7.01 2docA5 GLN 73 HE22 0.01 0.45 0.13 -0.04 7.69 8.23 2docA5 THR 74 H -0.25 0.01 0.17 -0.55 8.28 7.66 2docA5 THR 74 HA -1.05 0.22 0.75 -0.75 4.39 3.56 2docA5 THR 74 HB -0.86 0.20 -0.01 -0.04 4.32 3.61 2docA5 THR 74 HG23 -0.22 0.02 -0.21 -0.04 1.22 0.77 2docA5 MET 75 H -0.30 -0.05 0.14 -0.55 8.47 7.71 2docA5 MET 75 HA -0.30 0.44 1.13 -0.75 4.52 5.04 2docA5 MET 75 HB2 -0.24 0.01 -0.02 -0.04 2.15 1.85 2docA5 MET 75 HB3 -0.16 -0.06 0.11 -0.04 2.03 1.89 2docA5 MET 75 HG2 -0.09 0.15 -0.20 -0.04 2.63 2.45 2docA5 MET 75 HG3 -0.10 -0.03 -0.12 -0.04 2.56 2.27 2docA5 MET 75 HE3 -0.06 -0.00 -0.08 -0.04 2.10 1.93 2docA5 VAL 76 H 0.02 0.55 0.26 -0.55 8.24 8.52 2docA5 VAL 76 HA 0.03 0.14 0.82 -0.75 4.13 4.36 2docA5 VAL 76 HB 0.12 0.02 -0.10 -0.04 2.12 2.11 2docA5 VAL 76 HG13 0.09 0.06 -0.00 -0.04 0.97 1.07 2docA5 VAL 76 HG23 0.12 0.06 -0.39 -0.04 0.95 0.70 2docA5 VAL 77 H 0.04 0.18 0.17 -0.55 8.24 8.07 2docA5 VAL 77 HA -0.03 0.27 1.06 -0.75 4.13 4.68 2docA5 VAL 77 HB -0.01 -0.03 -0.05 -0.04 2.12 1.99 2docA5 VAL 77 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2docA5 VAL 77 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 2docA5 LEU 78 H -0.05 0.51 0.31 -0.55 8.37 8.59 2docA5 LEU 78 HA 0.02 0.19 0.89 -0.75 4.35 4.70 2docA5 LEU 78 HB2 -0.04 -0.06 0.08 -0.04 1.64 1.57 2docA5 LEU 78 HB3 0.02 0.10 -0.04 -0.04 1.64 1.67 2docA5 LEU 78 HG 0.03 -0.02 -0.23 -0.04 1.64 1.38 2docA5 LEU 78 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.88 2docA5 LEU 78 HD23 0.08 0.02 -0.12 -0.04 0.89 0.84 2docA5 ASN 79 H 0.01 0.26 0.16 -0.55 8.53 8.41 2docA5 ASN 79 HA -0.02 0.17 0.82 -0.75 4.76 4.98 2docA5 ASN 79 HB2 0.01 0.05 -0.06 -0.04 2.88 2.85 2docA5 ASN 79 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.76 2docA5 ASN 79 HD21 0.01 0.01 -0.19 -0.04 7.03 6.82 2docA5 ASN 79 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.58 2docA5 ASN 80 H -0.01 0.08 0.10 -0.55 8.53 8.16 2docA5 ASN 80 HA -0.00 -0.00 0.33 -0.75 4.76 4.33 2docA5 ASN 80 HB2 0.01 -0.09 -0.24 -0.04 2.88 2.52 2docA5 ASN 80 HB3 0.00 0.20 0.42 -0.04 2.79 3.38 2docA5 ASN 80 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 2docA5 ASN 80 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2docA5 LEU 81 H -0.03 0.11 0.11 -0.55 8.37 8.01 2docA5 LEU 81 HA -0.07 0.13 0.85 -0.75 4.35 4.50 2docA5 LEU 81 HB2 -0.14 0.09 -0.14 -0.04 1.64 1.41 2docA5 LEU 81 HB3 -0.64 -0.04 -0.09 -0.04 1.64 0.83 2docA5 LEU 81 HG -0.09 -0.17 -0.70 -0.04 1.64 0.64 2docA5 LEU 81 HD13 -0.08 -0.02 -0.36 -0.04 0.93 0.43 2docA5 LEU 81 HD23 -0.24 0.04 -0.32 -0.04 0.89 0.33 2docA5 GLU 82 H 0.21 0.09 0.10 -0.55 8.60 8.45 2docA5 GLU 82 HA 0.07 0.10 0.66 -0.75 4.29 4.37 2docA5 GLU 82 HB2 0.18 -0.07 0.09 -0.04 2.09 2.26 2docA5 GLU 82 HB3 0.08 0.13 0.02 -0.04 1.99 2.18 2docA5 GLU 82 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 2docA5 GLU 82 HG3 0.05 0.02 0.01 -0.04 2.34 2.37 2docA5 PRO 83 HA 0.08 0.30 0.49 -0.51 4.44 4.80 2docA5 PRO 83 HB2 0.04 -0.16 0.12 -0.04 2.28 2.24 2docA5 PRO 83 HB3 0.04 0.04 0.21 -0.04 2.02 2.27 2docA5 PRO 83 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2docA5 PRO 83 HG3 0.03 -0.01 0.11 -0.04 2.03 2.11 2docA5 PRO 83 HD2 0.05 0.04 0.23 -0.04 3.68 3.95 2docA5 PRO 83 HD3 0.04 0.16 0.24 -0.04 3.65 4.05 2docA5 ASN 84 H 0.07 0.24 -0.41 -0.55 8.53 7.88 2docA5 ASN 84 HA 0.05 0.15 0.18 -0.75 4.76 4.38 2docA5 ASN 84 HB2 0.03 -0.12 -0.07 -0.04 2.88 2.67 2docA5 ASN 84 HB3 0.02 0.11 -0.03 -0.04 2.79 2.85 2docA5 ASN 84 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2docA5 ASN 84 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2docA5 THR 85 H 0.13 0.12 -0.35 -0.55 8.28 7.63 2docA5 THR 85 HA -0.08 0.15 0.87 -0.75 4.39 4.58 2docA5 THR 85 HB 0.27 0.23 -0.08 -0.04 4.32 4.70 2docA5 THR 85 HG23 -0.73 -0.03 -0.02 -0.04 1.22 0.39 2docA5 THR 86 H -0.32 0.14 0.17 -0.55 8.28 7.72 2docA5 THR 86 HA -0.07 0.24 0.96 -0.75 4.39 4.76 2docA5 THR 86 HB -0.20 -0.07 0.07 -0.04 4.32 4.08 2docA5 THR 86 HG23 -0.12 0.01 -0.16 -0.04 1.22 0.91 2docA5 TYR 87 H -0.25 0.57 0.26 -0.55 8.29 8.31 2docA5 TYR 87 HA -0.29 0.16 1.04 -0.75 4.56 4.71 2docA5 TYR 87 HB2 -0.87 -0.00 -0.04 -0.04 3.06 2.11 2docA5 TYR 87 HB3 -0.30 -0.00 -0.06 -0.04 2.98 2.58 2docA5 TYR 87 HD2 -0.15 0.03 -0.28 -0.04 7.15 6.71 2docA5 TYR 87 HE2 -0.01 0.06 -0.12 -0.04 6.85 6.74 2docA5 GLU 88 H -0.22 0.58 0.28 -0.55 8.60 8.69 2docA5 GLU 88 HA -0.09 0.32 1.10 -0.75 4.29 4.87 2docA5 GLU 88 HB2 -0.10 -0.03 0.08 -0.04 2.09 1.99 2docA5 GLU 88 HB3 0.07 0.06 -0.01 -0.04 1.99 2.07 2docA5 GLU 88 HG2 -0.08 0.00 -0.13 -0.04 2.34 2.08 2docA5 GLU 88 HG3 -0.19 -0.07 -0.08 -0.04 2.34 1.96 2docA5 ILE 89 H 0.08 0.64 0.33 -0.55 8.25 8.75 2docA5 ILE 89 HA 0.27 0.51 1.11 -0.75 4.18 5.32 2docA5 ILE 89 HB 0.34 -0.01 -0.15 -0.04 1.89 2.03 2docA5 ILE 89 HG12 0.18 -0.06 -0.50 -0.04 1.49 1.07 2docA5 ILE 89 HG13 0.19 -0.04 -0.15 -0.04 1.21 1.18 2docA5 ILE 89 HG23 0.38 -0.01 -0.12 -0.04 0.93 1.14 2docA5 ILE 89 HD13 0.19 -0.01 -0.23 -0.04 0.88 0.79 2docA5 ARG 90 H 0.22 0.34 0.21 -0.55 8.46 8.68 2docA5 ARG 90 HA 0.12 0.11 0.75 -0.75 4.34 4.58 2docA5 ARG 90 HB2 0.23 0.03 -0.08 -0.04 1.90 2.03 2docA5 ARG 90 HB3 0.12 0.04 -0.13 -0.04 1.80 1.79 2docA5 ARG 90 HG2 0.18 0.15 0.10 -0.04 1.67 2.05 2docA5 ARG 90 HG3 0.16 -0.05 0.04 -0.04 1.67 1.78 2docA5 ARG 90 HD2 -0.37 0.01 -0.07 -0.04 3.22 2.75 2docA5 ARG 90 HD3 -0.22 0.02 -0.11 -0.04 3.22 2.87 2docA5 VAL 91 H 0.03 0.17 0.07 -0.55 8.24 7.95 2docA5 VAL 91 HA -0.11 0.24 0.89 -0.75 4.13 4.40 2docA5 VAL 91 HB -0.27 -0.04 0.06 -0.04 2.12 1.83 2docA5 VAL 91 HG13 -1.03 0.03 -0.13 -0.04 0.97 -0.20 2docA5 VAL 91 HG23 -0.24 -0.01 -0.21 -0.04 0.95 0.45 2docA5 ALA 92 H -0.12 0.40 0.28 -0.55 8.40 8.42 2docA5 ALA 92 HA -0.21 0.20 0.92 -0.75 4.34 4.50 2docA5 ALA 92 HB3 -0.82 0.03 -0.17 -0.04 1.41 0.41 2docA5 ALA 93 H -0.17 0.30 0.12 -0.55 8.40 8.09 2docA5 ALA 93 HA -0.52 0.14 0.98 -0.75 4.34 4.19 2docA5 ALA 93 HB3 -0.19 0.02 0.08 -0.04 1.41 1.28 2docA5 VAL 94 H -0.49 0.55 0.43 -0.55 8.24 8.18 2docA5 VAL 94 HA -0.21 0.22 1.25 -0.75 4.13 4.63 2docA5 VAL 94 HB -0.68 -0.03 0.10 -0.04 2.12 1.47 2docA5 VAL 94 HG13 -0.16 0.03 -0.11 -0.04 0.97 0.68 2docA5 VAL 94 HG23 -0.23 -0.03 -0.14 -0.04 0.95 0.51 2docA5 ASN 95 H -0.11 0.34 0.35 -0.55 8.53 8.56 2docA5 ASN 95 HA -0.03 0.09 1.04 -0.75 4.76 5.10 2docA5 ASN 95 HB2 0.01 0.14 -0.17 -0.04 2.88 2.82 2docA5 ASN 95 HB3 -0.04 0.06 -0.08 -0.04 2.79 2.69 2docA5 ASN 95 HD21 0.08 0.37 0.01 -0.04 7.03 7.44 2docA5 ASN 95 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.53 2docA5 GLY 96 H 0.03 0.35 0.08 -0.55 8.43 8.35 2docA5 GLY 96 HA2 0.01 0.07 0.30 -0.51 4.01 3.89 2docA5 GLY 96 HA3 0.03 0.02 0.30 -0.51 4.01 3.85 2docA5 LYS 97 H -0.00 -0.09 -0.76 -0.55 8.42 7.02 2docA5 LYS 97 HA -0.02 0.10 0.47 -0.75 4.32 4.12 2docA5 LYS 97 HB2 -0.01 -0.07 -0.09 -0.04 1.87 1.66 2docA5 LYS 97 HB3 -0.03 -0.04 -0.06 -0.04 1.79 1.63 2docA5 LYS 97 HG2 -0.02 -0.12 -0.13 -0.04 1.46 1.14 2docA5 LYS 97 HG3 -0.02 0.08 -0.04 -0.04 1.46 1.43 2docA5 LYS 97 HD2 -0.01 -0.15 -0.17 -0.04 1.69 1.32 2docA5 LYS 97 HD3 -0.02 0.12 -0.29 -0.04 1.68 1.45 2docA5 LYS 97 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 2docA5 LYS 97 HE3 -0.03 0.08 0.07 -0.04 2.99 3.07 2docA5 GLY 98 H -0.04 0.05 0.03 -0.55 8.43 7.92 2docA5 GLY 98 HA2 -0.04 0.09 0.26 -0.51 4.01 3.81 2docA5 GLY 98 HA3 -0.04 0.05 0.53 -0.51 4.01 4.04 2docA5 GLN 99 H -0.05 0.20 0.09 -0.55 8.47 8.17 2docA5 GLN 99 HA -0.14 0.14 1.03 -0.75 4.36 4.63 2docA5 GLN 99 HB2 -0.05 -0.05 -0.02 -0.04 2.15 1.99 2docA5 GLN 99 HB3 -0.02 0.00 0.19 -0.04 2.02 2.15 2docA5 GLN 99 HG2 -0.17 0.14 -0.13 -0.04 2.40 2.19 2docA5 GLN 99 HG3 -0.26 -0.01 -0.13 -0.04 2.39 1.95 2docA5 GLN 99 HE21 0.11 -0.03 -0.06 -0.04 6.97 6.95 2docA5 GLN 99 HE22 0.08 0.01 -0.02 -0.04 7.69 7.71 2docA5 GLY 100 H -0.15 0.37 0.23 -0.55 8.43 8.33 2docA5 GLY 100 HA2 -0.07 -0.07 0.29 -0.51 4.01 3.65 2docA5 GLY 100 HA3 -0.10 0.40 0.45 -0.51 4.01 4.25 2docA5 ASP 101 H -0.06 0.16 0.17 -0.55 8.40 8.12 2docA5 ASP 101 HA 0.02 0.12 0.57 -0.75 4.63 4.60 2docA5 ASP 101 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 2docA5 ASP 101 HB3 -0.00 -0.11 0.05 -0.04 2.70 2.60 2docA5 TYR 102 H 0.18 0.11 0.17 -0.55 8.29 8.20 2docA5 TYR 102 HA -0.04 0.14 0.73 -0.75 4.56 4.64 2docA5 TYR 102 HB2 -0.06 -0.05 0.11 -0.04 3.06 3.02 2docA5 TYR 102 HB3 -0.05 0.07 -0.06 -0.04 2.98 2.90 2docA5 TYR 102 HD2 -0.07 -0.03 -0.13 -0.04 7.15 6.88 2docA5 TYR 102 HE2 -0.09 0.02 -0.09 -0.04 6.85 6.65 2docA5 SER 103 H 0.04 0.53 0.23 -0.55 8.46 8.71 2docA5 SER 103 HA 0.05 0.05 0.39 -0.75 4.49 4.24 2docA5 SER 103 HB2 0.03 0.09 0.10 -0.04 3.95 4.12 2docA5 SER 103 HB3 0.02 -0.05 0.23 -0.04 3.93 4.09 2docA5 LYS 104 H 0.06 0.11 0.13 -0.55 8.42 8.17 2docA5 LYS 104 HA 0.06 0.01 0.41 -0.75 4.32 4.04 2docA5 LYS 104 HB2 0.06 -0.03 0.18 -0.04 1.87 2.03 2docA5 LYS 104 HB3 0.06 0.01 0.11 -0.04 1.79 1.94 2docA5 LYS 104 HG2 0.05 0.11 -0.06 -0.04 1.46 1.52 2docA5 LYS 104 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 2docA5 LYS 104 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 2docA5 LYS 104 HD3 0.05 -0.00 0.02 -0.04 1.68 1.70 2docA5 LYS 104 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2docA5 LYS 104 HE3 0.03 -0.03 0.01 -0.04 2.99 2.97 2docA5 ILE 105 H 0.06 0.08 0.22 -0.55 8.25 8.05 2docA5 ILE 105 HA 0.10 0.03 0.35 -0.75 4.18 3.91 2docA5 ILE 105 HB 0.06 -0.06 0.09 -0.04 1.89 1.95 2docA5 ILE 105 HG12 0.05 0.00 0.12 -0.04 1.49 1.62 2docA5 ILE 105 HG13 0.07 -0.02 0.01 -0.04 1.21 1.22 2docA5 ILE 105 HG23 0.11 0.00 -0.18 -0.04 0.93 0.82 2docA5 ILE 105 HD13 0.08 0.02 -0.06 -0.04 0.88 0.87 2docA5 GLU 106 H 0.12 0.63 0.39 -0.55 8.60 9.20 2docA5 GLU 106 HA 0.09 0.14 0.89 -0.75 4.29 4.66 2docA5 GLU 106 HB2 0.16 0.05 0.11 -0.04 2.09 2.36 2docA5 GLU 106 HB3 0.16 -0.08 -0.01 -0.04 1.99 2.01 2docA5 GLU 106 HG2 0.09 0.29 -0.04 -0.04 2.34 2.64 2docA5 GLU 106 HG3 0.10 -0.13 -0.10 -0.04 2.34 2.17 2docA5 ILE 107 H 0.08 0.21 0.16 -0.55 8.25 8.15 2docA5 ILE 107 HA -0.07 0.29 1.07 -0.75 4.18 4.72 2docA5 ILE 107 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 2docA5 ILE 107 HG12 -0.02 0.02 -0.20 -0.04 1.49 1.25 2docA5 ILE 107 HG13 0.03 -0.01 -0.53 -0.04 1.21 0.65 2docA5 ILE 107 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 2docA5 ILE 107 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 2docA5 PHE 108 H -0.35 0.60 0.27 -0.55 8.34 8.31 2docA5 PHE 108 HA 0.05 0.17 0.98 -0.75 4.62 5.06 2docA5 PHE 108 HB2 0.05 0.03 -0.05 -0.04 3.15 3.15 2docA5 PHE 108 HB3 0.05 -0.03 -0.15 -0.04 3.06 2.89 2docA5 PHE 108 HD2 0.07 0.01 -0.41 -0.04 7.28 6.92 2docA5 PHE 108 HE2 -0.04 0.01 -0.22 -0.04 7.38 7.09 2docA5 PHE 108 HZ -0.09 0.00 -0.20 -0.04 7.32 6.99 2docA5 GLN 109 H 0.19 0.18 0.13 -0.55 8.47 8.43 2docA5 GLN 109 HA 0.17 0.24 1.13 -0.75 4.36 5.15 2docA5 GLN 109 HB2 0.04 -0.10 -0.09 -0.04 2.15 1.96 2docA5 GLN 109 HB3 0.08 -0.03 0.09 -0.04 2.02 2.11 2docA5 GLN 109 HG2 0.09 0.34 -0.32 -0.04 2.40 2.46 2docA5 GLN 109 HG3 0.04 -0.09 -0.52 -0.04 2.39 1.77 2docA5 GLN 109 HE21 0.02 -0.01 -0.30 -0.04 6.97 6.64 2docA5 GLN 109 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.54 2docA5 THR 110 H 0.31 0.49 0.24 -0.55 8.28 8.78 2docA5 THR 110 HA 0.15 0.10 0.32 -0.75 4.39 4.20 2docA5 THR 110 HB 0.10 0.04 0.09 -0.04 4.32 4.50 2docA5 THR 110 HG23 0.17 -0.03 -0.26 -0.04 1.22 1.06 2docA5 LEU 111 H 0.06 0.37 0.01 -0.55 8.37 8.26 2docA5 LEU 111 HA 0.04 0.21 0.63 -0.75 4.35 4.48 2docA5 LEU 111 HB2 0.02 -0.19 -0.15 -0.04 1.64 1.28 2docA5 LEU 111 HB3 0.02 0.08 -0.04 -0.04 1.64 1.67 2docA5 LEU 111 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 2docA5 LEU 111 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2docA5 LEU 111 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2docA5 PRO 112 HA 0.03 -0.04 0.46 -0.51 4.44 4.38 2docA5 PRO 112 HB2 0.02 0.11 0.01 -0.04 2.28 2.38 2docA5 PRO 112 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2docA5 PRO 112 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2docA5 PRO 112 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2docA5 PRO 112 HD2 0.03 0.08 0.20 -0.04 3.68 3.94 2docA5 PRO 112 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 2docA5 VAL 113 H 0.02 0.08 0.20 -0.55 8.24 8.00 2docA5 VAL 113 HA 0.01 -0.05 0.34 -0.75 4.13 3.68 2docA5 VAL 113 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 2docA5 VAL 113 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2docA5 VAL 113 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 2docA5 SER 114 H 0.01 0.06 0.12 -0.55 8.46 8.10 2docA5 SER 114 HA 0.01 0.18 0.96 -0.75 4.49 4.88 2docA5 SER 114 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 2docA5 SER 114 HB3 0.01 -0.09 0.20 -0.04 3.93 4.01 2docA5 GLY 115 H 0.01 0.19 0.07 -0.55 8.43 8.15 2docA5 GLY 115 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 2docA5 GLY 115 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 2docA5 PRO 116 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2docA5 PRO 116 HB2 0.00 0.01 0.08 -0.04 2.28 2.34 2docA5 PRO 116 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2docA5 PRO 116 HG2 0.00 0.03 -0.01 -0.04 2.03 2.02 2docA5 PRO 116 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2docA5 PRO 116 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2docA5 PRO 116 HD3 0.00 0.14 0.19 -0.04 3.65 3.93 2docA5 SER 117 H 0.00 -0.02 -0.83 -0.55 8.46 7.06 2docA5 SER 117 HA 0.00 0.08 0.74 -0.75 4.49 4.56 2docA5 SER 117 HB2 0.00 0.08 -0.03 -0.04 3.95 3.95 2docA5 SER 117 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2docA5 SER 118 H 0.00 0.11 0.16 -0.55 8.46 8.18 2docA5 SER 118 HA 0.00 0.17 0.62 -0.75 4.49 4.53 2docA5 SER 118 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2docA5 SER 118 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2docA5 GLY 119 H 0.00 0.16 0.06 -0.55 8.43 8.11 2docA5 GLY 119 HA2 0.00 0.06 0.16 -0.51 4.01 3.73 2docA5 GLY 119 HA3 0.00 0.15 0.27 -0.51 4.01 3.92