============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 1 0.900 56.397 87.346 53.511 -99.200 -91.000 TRP 18 1.040 38.927 103.904 36.556 -99.200 -91.000 TRP6 18 1.020 37.480 103.595 34.712 -99.200 -91.000 PHE 32 1.000 41.839 96.046 44.679 -99.200 -91.000 HIS 36 0.900 46.869 106.662 43.559 -99.200 -91.000 HIS 37 0.900 53.094 105.004 37.737 -99.200 -91.000 TRP 47 1.040 52.136 93.525 28.261 -99.200 -91.000 TRP6 47 1.020 54.453 93.823 27.907 -99.200 -91.000 HIS 64 0.900 38.635 110.373 28.187 -99.200 -91.000 HIS 69 0.900 47.990 93.692 28.181 -99.200 -91.000 TYR 70 0.840 48.095 86.059 31.805 -99.200 -91.000 PHE 80 1.000 38.159 90.200 30.021 -99.200 -91.000 HIS 84 0.900 32.671 107.577 32.001 -99.200 -91.000 HIS 85 0.900 30.903 104.792 26.932 -99.200 -91.000 HIS 91 0.900 32.630 101.287 35.127 -99.200 -91.000 PHE 107 1.000 37.735 85.723 31.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0pD1 HIS 5 HA -0.00 -0.07 0.15 -0.75 4.63 3.95 2d0pD1 HIS 5 HB2 -0.00 -0.06 0.16 -0.04 3.26 3.32 2d0pD1 HIS 5 HB3 -0.00 -0.02 0.08 -0.04 3.20 3.22 2d0pD1 HIS 5 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 2d0pD1 HIS 5 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2d0pD1 SER 6 H -0.14 0.01 0.09 -0.55 8.46 7.87 2d0pD1 SER 6 HA -0.07 0.03 -0.08 -0.75 4.49 3.63 2d0pD1 SER 6 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 2d0pD1 SER 6 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2d0pD1 ALA 7 H -0.05 0.11 0.14 -0.55 8.40 8.05 2d0pD1 ALA 7 HA -0.09 0.25 0.78 -0.75 4.34 4.53 2d0pD1 ALA 7 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 2d0pD1 PRO 8 HA -0.01 0.02 0.56 -0.51 4.44 4.50 2d0pD1 PRO 8 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 2d0pD1 PRO 8 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2d0pD1 PRO 8 HG2 -0.01 0.05 0.17 -0.04 2.03 2.21 2d0pD1 PRO 8 HG3 -0.02 0.04 0.11 -0.04 2.03 2.13 2d0pD1 PRO 8 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 2d0pD1 PRO 8 HD3 -0.05 0.16 0.24 -0.04 3.65 3.97 2d0pD1 ALA 9 H 0.01 0.16 0.24 -0.55 8.40 8.26 2d0pD1 ALA 9 HA 0.03 0.28 0.97 -0.75 4.34 4.87 2d0pD1 ALA 9 HB3 0.03 -0.04 -0.24 -0.04 1.41 1.13 2d0pD1 ILE 10 H 0.08 0.39 0.23 -0.55 8.25 8.40 2d0pD1 ILE 10 HA 0.04 0.18 0.65 -0.75 4.18 4.30 2d0pD1 ILE 10 HB 0.15 -0.02 0.08 -0.04 1.89 2.06 2d0pD1 ILE 10 HG12 0.05 0.01 0.08 -0.04 1.49 1.59 2d0pD1 ILE 10 HG13 0.08 0.07 0.10 -0.04 1.21 1.41 2d0pD1 ILE 10 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.63 2d0pD1 ILE 10 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 2d0pD1 ALA 11 H 0.02 0.39 0.32 -0.55 8.40 8.58 2d0pD1 ALA 11 HA 0.04 0.16 1.05 -0.75 4.34 4.84 2d0pD1 ALA 11 HB3 0.00 0.03 0.00 -0.04 1.41 1.40 2d0pD1 ILE 12 H 0.01 0.45 0.26 -0.55 8.25 8.42 2d0pD1 ILE 12 HA -0.04 0.43 1.28 -0.75 4.18 5.09 2d0pD1 ILE 12 HB -0.07 0.09 0.13 -0.04 1.89 2.00 2d0pD1 ILE 12 HG12 -0.12 0.02 -0.23 -0.04 1.49 1.12 2d0pD1 ILE 12 HG13 -0.07 -0.03 -0.47 -0.04 1.21 0.60 2d0pD1 ILE 12 HG23 -0.12 -0.06 -0.31 -0.04 0.93 0.40 2d0pD1 ILE 12 HD13 -0.42 -0.01 -0.20 -0.04 0.88 0.21 2d0pD1 ALA 13 H -0.02 0.70 0.44 -0.55 8.40 8.98 2d0pD1 ALA 13 HA 0.07 0.38 1.11 -0.75 4.34 5.14 2d0pD1 ALA 13 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 2d0pD1 VAL 14 H -0.05 0.69 0.29 -0.55 8.24 8.63 2d0pD1 VAL 14 HA 0.07 0.22 0.93 -0.75 4.13 4.59 2d0pD1 VAL 14 HB 0.04 -0.15 -0.07 -0.04 2.12 1.90 2d0pD1 VAL 14 HG13 0.07 0.02 -0.16 -0.04 0.97 0.86 2d0pD1 VAL 14 HG23 -0.47 0.01 -0.15 -0.04 0.95 0.30 2d0pD1 ILE 15 H 0.14 0.64 0.33 -0.55 8.25 8.81 2d0pD1 ILE 15 HA 0.14 0.47 0.87 -0.75 4.18 4.91 2d0pD1 ILE 15 HB 0.13 -0.11 0.25 -0.04 1.89 2.12 2d0pD1 ILE 15 HG12 0.08 -0.04 -0.26 -0.04 1.49 1.23 2d0pD1 ILE 15 HG13 0.12 0.01 -0.36 -0.04 1.21 0.95 2d0pD1 ILE 15 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 2d0pD1 ILE 15 HD13 0.08 0.06 -0.18 -0.04 0.88 0.79 2d0pD1 ASP 16 H 0.12 0.44 0.26 -0.55 8.40 8.68 2d0pD1 ASP 16 HA 0.07 0.08 0.38 -0.75 4.63 4.41 2d0pD1 ASP 16 HB2 0.08 0.15 0.11 -0.04 2.71 3.01 2d0pD1 ASP 16 HB3 0.05 -0.02 0.29 -0.04 2.70 2.98 2d0pD1 GLY 17 H 0.19 0.18 -0.22 -0.55 8.43 8.04 2d0pD1 GLY 17 HA2 0.24 -0.01 0.20 -0.51 4.01 3.93 2d0pD1 GLY 17 HA3 0.10 0.11 0.21 -0.51 4.01 3.91 2d0pD1 CYS 18 H 0.13 0.24 -0.85 -0.55 8.50 7.47 2d0pD1 CYS 18 HA -0.07 0.13 0.53 -0.75 4.58 4.43 2d0pD1 CYS 18 HB2 -0.06 0.01 -0.21 -0.04 2.97 2.66 2d0pD1 CYS 18 HB3 0.07 0.05 -0.04 -0.04 2.97 3.01 2d0pD1 ASP 19 H 0.15 -0.02 -0.81 -0.55 8.40 7.17 2d0pD1 ASP 19 HA 0.37 0.03 0.10 -0.75 4.63 4.37 2d0pD1 ASP 19 HB2 0.14 0.07 -0.12 -0.04 2.71 2.77 2d0pD1 ASP 19 HB3 0.16 -0.00 -0.08 -0.04 2.70 2.74 2d0pD1 GLY 20 H -0.03 0.28 -0.73 -0.55 8.43 7.41 2d0pD1 GLY 20 HA2 -0.02 0.06 0.45 -0.51 4.01 3.99 2d0pD1 GLY 20 HA3 -0.07 0.07 0.22 -0.51 4.01 3.72 2d0pD1 LEU 21 H -0.40 0.79 -0.04 -0.55 8.37 8.18 2d0pD1 LEU 21 HA -0.32 0.07 0.43 -0.75 4.35 3.77 2d0pD1 LEU 21 HB2 -1.72 0.07 -0.02 -0.04 1.64 -0.07 2d0pD1 LEU 21 HB3 -1.06 -0.02 -0.03 -0.04 1.64 0.48 2d0pD1 LEU 21 HG -0.44 -0.03 0.03 -0.04 1.64 1.15 2d0pD1 LEU 21 HD13 -0.41 -0.05 0.10 -0.04 0.93 0.53 2d0pD1 LEU 21 HD23 -0.74 -0.01 0.01 -0.04 0.89 0.11 2d0pD1 TRP 22 H -0.07 0.27 -0.56 -0.55 7.97 7.06 2d0pD1 TRP 22 HA 0.13 0.13 0.24 -0.75 4.62 4.37 2d0pD1 TRP 22 HB2 0.01 0.06 -0.09 -0.04 3.23 3.16 2d0pD1 TRP 22 HB3 0.01 -0.03 -0.02 -0.04 3.23 3.14 2d0pD1 TRP 22 HD1 0.01 -0.10 -0.42 -0.04 7.22 6.67 2d0pD1 TRP 22 HE1 0.02 0.01 -0.42 -0.04 10.20 9.78 2d0pD1 TRP 22 HE3 0.24 0.00 -0.23 -0.04 7.59 7.57 2d0pD1 TRP 22 HZ2 0.05 0.25 -0.31 -0.04 7.44 7.38 2d0pD1 TRP 22 HZ3 0.14 0.08 -0.19 -0.04 7.13 7.12 2d0pD1 TRP 22 HH2 0.10 0.06 -0.22 -0.04 7.19 7.10 2d0pD1 ARG 23 H 0.07 0.33 -0.58 -0.55 8.46 7.73 2d0pD1 ARG 23 HA 0.11 0.08 0.29 -0.75 4.34 4.06 2d0pD1 ARG 23 HB2 0.03 0.17 0.08 -0.04 1.90 2.14 2d0pD1 ARG 23 HB3 0.03 -0.06 0.08 -0.04 1.80 1.81 2d0pD1 ARG 23 HG2 0.06 -0.05 -0.21 -0.04 1.67 1.43 2d0pD1 ARG 23 HG3 0.05 0.02 -0.01 -0.04 1.67 1.69 2d0pD1 ARG 23 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 2d0pD1 ARG 23 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.11 2d0pD1 GLU 24 H 0.11 0.22 -0.18 -0.55 8.60 8.19 2d0pD1 GLU 24 HA 0.08 0.07 0.12 -0.75 4.29 3.81 2d0pD1 GLU 24 HB2 0.10 0.06 0.02 -0.04 2.09 2.22 2d0pD1 GLU 24 HB3 0.09 -0.01 0.01 -0.04 1.99 2.03 2d0pD1 GLU 24 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.30 2d0pD1 GLU 24 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2d0pD1 VAL 25 H 0.21 0.26 -0.49 -0.55 8.24 7.67 2d0pD1 VAL 25 HA 0.06 0.17 0.59 -0.75 4.13 4.20 2d0pD1 VAL 25 HB 0.09 0.07 -0.04 -0.04 2.12 2.20 2d0pD1 VAL 25 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 2d0pD1 VAL 25 HG23 0.16 0.13 -0.03 -0.04 0.95 1.17 2d0pD1 LEU 26 H 0.07 0.49 -0.09 -0.55 8.37 8.29 2d0pD1 LEU 26 HA -0.22 0.11 0.61 -0.75 4.35 4.10 2d0pD1 LEU 26 HB2 0.08 0.18 0.09 -0.04 1.64 1.95 2d0pD1 LEU 26 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 2d0pD1 LEU 26 HG -0.01 0.12 -0.07 -0.04 1.64 1.64 2d0pD1 LEU 26 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2d0pD1 LEU 26 HD23 -0.65 -0.00 -0.17 -0.04 0.89 0.03 2d0pD1 LEU 27 H 0.10 0.17 -0.33 -0.55 8.37 7.76 2d0pD1 LEU 27 HA 0.14 0.10 0.51 -0.75 4.35 4.34 2d0pD1 LEU 27 HB2 0.08 0.09 0.10 -0.04 1.64 1.87 2d0pD1 LEU 27 HB3 0.07 -0.00 -0.05 -0.04 1.64 1.61 2d0pD1 LEU 27 HG 0.09 0.21 -0.16 -0.04 1.64 1.74 2d0pD1 LEU 27 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2d0pD1 LEU 27 HD23 0.09 0.00 -0.09 -0.04 0.89 0.85 2d0pD1 GLY 28 H 0.07 0.46 -0.10 -0.55 8.43 8.31 2d0pD1 GLY 28 HA2 0.05 -0.02 0.28 -0.51 4.01 3.82 2d0pD1 GLY 28 HA3 0.05 0.17 0.34 -0.51 4.01 4.06 2d0pD1 ILE 29 H 0.10 0.12 -0.89 -0.55 8.25 7.04 2d0pD1 ILE 29 HA 0.10 0.17 0.53 -0.75 4.18 4.22 2d0pD1 ILE 29 HB 0.41 0.03 0.09 -0.04 1.89 2.38 2d0pD1 ILE 29 HG12 0.03 0.14 -0.01 -0.04 1.49 1.62 2d0pD1 ILE 29 HG13 0.00 0.24 0.09 -0.04 1.21 1.51 2d0pD1 ILE 29 HG23 0.29 0.04 -0.15 -0.04 0.93 1.07 2d0pD1 ILE 29 HD13 -0.26 -0.05 -0.09 -0.04 0.88 0.45 2d0pD1 GLU 30 H 0.28 0.37 0.01 -0.55 8.60 8.72 2d0pD1 GLU 30 HA 0.04 0.09 0.15 -0.75 4.29 3.82 2d0pD1 GLU 30 HB2 0.06 0.02 0.13 -0.04 2.09 2.26 2d0pD1 GLU 30 HB3 0.09 0.01 0.10 -0.04 1.99 2.15 2d0pD1 GLU 30 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.28 2d0pD1 GLU 30 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.22 2d0pD1 GLU 31 H 0.08 0.44 -0.63 -0.55 8.60 7.94 2d0pD1 GLU 31 HA 0.03 0.02 0.44 -0.75 4.29 4.03 2d0pD1 GLU 31 HB2 0.04 -0.06 -0.03 -0.04 2.09 2.00 2d0pD1 GLU 31 HB3 0.05 0.04 -0.01 -0.04 1.99 2.03 2d0pD1 GLU 31 HG2 0.03 -0.09 -0.07 -0.04 2.34 2.18 2d0pD1 GLU 31 HG3 0.03 0.05 -0.23 -0.04 2.34 2.15 2d0pD1 GLU 32 H 0.06 0.42 -0.09 -0.55 8.60 8.44 2d0pD1 GLU 32 HA 0.03 0.02 0.50 -0.75 4.29 4.10 2d0pD1 GLU 32 HB2 0.06 0.12 0.17 -0.04 2.09 2.40 2d0pD1 GLU 32 HB3 0.05 -0.04 0.07 -0.04 1.99 2.03 2d0pD1 GLU 32 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 2d0pD1 GLU 32 HG3 0.06 -0.07 0.15 -0.04 2.34 2.44 2d0pD1 GLY 33 H 0.04 0.22 -0.74 -0.55 8.43 7.40 2d0pD1 GLY 33 HA2 0.01 0.06 0.15 -0.51 4.01 3.71 2d0pD1 GLY 33 HA3 0.01 0.06 0.16 -0.51 4.01 3.73 2d0pD1 ILE 34 H 0.06 0.12 -0.31 -0.55 8.25 7.57 2d0pD1 ILE 34 HA 0.02 0.28 0.96 -0.75 4.18 4.68 2d0pD1 ILE 34 HB 0.09 -0.11 -0.01 -0.04 1.89 1.81 2d0pD1 ILE 34 HG12 0.05 -0.02 -0.23 -0.04 1.49 1.24 2d0pD1 ILE 34 HG13 0.05 0.00 -0.02 -0.04 1.21 1.19 2d0pD1 ILE 34 HG23 0.05 0.04 0.01 -0.04 0.93 0.99 2d0pD1 ILE 34 HD13 0.02 0.04 -0.29 -0.04 0.88 0.61 2d0pD1 PRO 35 HA -0.15 0.03 0.57 -0.51 4.44 4.38 2d0pD1 PRO 35 HB2 -0.04 -0.00 -0.08 -0.04 2.28 2.12 2d0pD1 PRO 35 HB3 -0.07 -0.00 0.05 -0.04 2.02 1.96 2d0pD1 PRO 35 HG2 -0.00 0.29 0.19 -0.04 2.03 2.46 2d0pD1 PRO 35 HG3 -0.02 0.01 0.06 -0.04 2.03 2.03 2d0pD1 PRO 35 HD2 0.01 0.10 0.31 -0.04 3.68 4.05 2d0pD1 PRO 35 HD3 -0.01 0.26 0.19 -0.04 3.65 4.05 2d0pD1 PHE 36 H -0.37 0.20 0.21 -0.55 8.34 7.83 2d0pD1 PHE 36 HA 0.00 0.27 0.70 -0.75 4.62 4.84 2d0pD1 PHE 36 HB2 0.00 -0.03 -0.06 -0.04 3.15 3.02 2d0pD1 PHE 36 HB3 0.01 0.07 -0.23 -0.04 3.06 2.86 2d0pD1 PHE 36 HD2 0.01 0.05 -0.46 -0.04 7.28 6.84 2d0pD1 PHE 36 HE2 0.03 0.06 -0.01 -0.04 7.38 7.42 2d0pD1 PHE 36 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 2d0pD1 ARG 37 H 0.23 0.43 0.18 -0.55 8.46 8.74 2d0pD1 ARG 37 HA 0.18 0.12 0.89 -0.75 4.34 4.78 2d0pD1 ARG 37 HB2 0.07 0.06 0.07 -0.04 1.90 2.05 2d0pD1 ARG 37 HB3 0.06 0.01 0.05 -0.04 1.80 1.88 2d0pD1 ARG 37 HG2 0.05 -0.02 -0.48 -0.04 1.67 1.18 2d0pD1 ARG 37 HG3 0.03 0.01 -0.07 -0.04 1.67 1.61 2d0pD1 ARG 37 HD2 0.04 0.07 0.17 -0.04 3.22 3.47 2d0pD1 ARG 37 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2d0pD1 LEU 38 H 0.10 0.18 0.18 -0.55 8.37 8.29 2d0pD1 LEU 38 HA -0.02 0.21 0.99 -0.75 4.35 4.77 2d0pD1 LEU 38 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 2d0pD1 LEU 38 HB3 -0.20 -0.06 -0.06 -0.04 1.64 1.27 2d0pD1 LEU 38 HG 0.18 0.02 -0.18 -0.04 1.64 1.62 2d0pD1 LEU 38 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 2d0pD1 LEU 38 HD23 -0.08 0.02 -0.19 -0.04 0.89 0.60 2d0pD1 GLN 39 H -0.09 0.57 0.31 -0.55 8.47 8.71 2d0pD1 GLN 39 HA -0.03 0.11 0.78 -0.75 4.36 4.46 2d0pD1 GLN 39 HB2 0.01 0.04 -0.07 -0.04 2.15 2.09 2d0pD1 GLN 39 HB3 0.04 -0.02 0.17 -0.04 2.02 2.17 2d0pD1 GLN 39 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.26 2d0pD1 GLN 39 HG3 -0.20 0.02 -0.03 -0.04 2.39 2.14 2d0pD1 GLN 39 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2d0pD1 GLN 39 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 2d0pD1 HIS 40 H 0.06 0.20 0.11 -0.55 8.41 8.24 2d0pD1 HIS 40 HA 0.01 0.17 0.89 -0.75 4.63 4.94 2d0pD1 HIS 40 HB2 -0.04 0.02 0.17 -0.04 3.26 3.37 2d0pD1 HIS 40 HB3 -0.01 -0.01 0.01 -0.04 3.20 3.15 2d0pD1 HIS 40 HD2 0.04 -0.16 -0.01 -0.04 6.97 6.81 2d0pD1 HIS 40 HE1 0.04 0.06 -0.06 -0.04 7.75 7.73 2d0pD1 HIS 41 H 0.14 0.51 0.23 -0.55 8.41 8.74 2d0pD1 HIS 41 HA 0.07 0.25 0.95 -0.75 4.63 5.14 2d0pD1 HIS 41 HB2 0.05 -0.08 -0.12 -0.04 3.26 3.07 2d0pD1 HIS 41 HB3 0.04 0.11 -0.08 -0.04 3.20 3.23 2d0pD1 HIS 41 HD2 0.02 -0.02 -0.16 -0.04 6.97 6.76 2d0pD1 HIS 41 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2d0pD1 PRO 42 HA 0.07 0.00 0.45 -0.51 4.44 4.45 2d0pD1 PRO 42 HB2 0.06 0.03 0.07 -0.04 2.28 2.40 2d0pD1 PRO 42 HB3 0.05 0.04 0.14 -0.04 2.02 2.22 2d0pD1 PRO 42 HG2 0.09 -0.07 0.18 -0.04 2.03 2.19 2d0pD1 PRO 42 HG3 0.08 0.08 0.12 -0.04 2.03 2.27 2d0pD1 PRO 42 HD2 0.24 0.15 0.23 -0.04 3.68 4.26 2d0pD1 PRO 42 HD3 0.09 0.18 0.22 -0.04 3.65 4.10 2d0pD1 ALA 43 H 0.09 0.22 0.06 -0.55 8.40 8.22 2d0pD1 ALA 43 HA 0.08 0.15 0.50 -0.75 4.34 4.31 2d0pD1 ALA 43 HB3 0.05 0.01 0.02 -0.04 1.41 1.44 2d0pD1 GLY 44 H 0.05 0.30 0.15 -0.55 8.43 8.38 2d0pD1 GLY 44 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 2d0pD1 GLY 44 HA3 -0.00 0.15 0.38 -0.51 4.01 4.02 2d0pD1 GLU 45 H 0.01 0.19 0.09 -0.55 8.60 8.34 2d0pD1 GLU 45 HA 0.02 0.13 0.78 -0.75 4.29 4.46 2d0pD1 GLU 45 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2d0pD1 GLU 45 HB3 0.01 -0.06 0.10 -0.04 1.99 2.01 2d0pD1 GLU 45 HG2 0.01 0.07 0.07 -0.04 2.34 2.44 2d0pD1 GLU 45 HG3 0.00 0.09 0.01 -0.04 2.34 2.41 2d0pD1 VAL 46 H 0.03 0.19 0.13 -0.55 8.24 8.04 2d0pD1 VAL 46 HA 0.03 0.08 0.15 -0.75 4.13 3.63 2d0pD1 VAL 46 HB 0.02 -0.05 0.14 -0.04 2.12 2.20 2d0pD1 VAL 46 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.75 2d0pD1 VAL 46 HG23 0.06 0.01 0.08 -0.04 0.95 1.07 2d0pD1 VAL 47 H 0.02 0.10 -0.07 -0.55 8.24 7.74 2d0pD1 VAL 47 HA 0.07 0.11 0.19 -0.75 4.13 3.74 2d0pD1 VAL 47 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 2d0pD1 VAL 47 HG13 0.04 0.06 -0.13 -0.04 0.97 0.89 2d0pD1 VAL 47 HG23 -0.00 0.00 -0.00 -0.04 0.95 0.91 2d0pD1 ASP 48 H 0.04 0.02 -0.20 -0.55 8.40 7.72 2d0pD1 ASP 48 HA 0.11 0.14 0.39 -0.75 4.63 4.51 2d0pD1 ASP 48 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 2d0pD1 ASP 48 HB3 0.04 -0.06 0.04 -0.04 2.70 2.68 2d0pD1 SER 49 H 0.05 0.44 -0.33 -0.55 8.46 8.07 2d0pD1 SER 49 HA 0.02 0.00 0.34 -0.75 4.49 4.09 2d0pD1 SER 49 HB2 0.02 0.20 0.14 -0.04 3.95 4.27 2d0pD1 SER 49 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.78 2d0pD1 ALA 50 H 0.08 0.60 -0.05 -0.55 8.40 8.49 2d0pD1 ALA 50 HA 0.04 -0.05 -0.01 -0.75 4.34 3.58 2d0pD1 ALA 50 HB3 0.13 0.06 0.08 -0.04 1.41 1.63 2d0pD1 TRP 51 H 0.30 0.46 -0.43 -0.55 7.97 7.75 2d0pD1 TRP 51 HA -0.40 -0.01 0.30 -0.75 4.62 3.75 2d0pD1 TRP 51 HB2 -0.33 0.07 0.07 -0.04 3.23 3.00 2d0pD1 TRP 51 HB3 -0.15 0.06 0.17 -0.04 3.23 3.27 2d0pD1 TRP 51 HD1 -1.70 -0.07 -0.16 -0.04 7.22 5.24 2d0pD1 TRP 51 HE1 -0.21 0.46 -0.06 -0.04 10.20 10.35 2d0pD1 TRP 51 HE3 -0.10 0.00 -0.05 -0.04 7.59 7.40 2d0pD1 TRP 51 HZ2 -0.10 0.14 0.06 -0.04 7.44 7.50 2d0pD1 TRP 51 HZ3 -0.06 -0.04 -0.02 -0.04 7.13 6.97 2d0pD1 TRP 51 HH2 -0.07 -0.02 0.01 -0.04 7.19 7.07 2d0pD1 GLN 52 H 0.17 0.70 0.08 -0.55 8.47 8.87 2d0pD1 GLN 52 HA -0.30 0.00 0.35 -0.75 4.36 3.66 2d0pD1 GLN 52 HB2 -0.01 0.05 0.07 -0.04 2.15 2.23 2d0pD1 GLN 52 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 2d0pD1 GLN 52 HG2 0.28 0.05 0.07 -0.04 2.40 2.76 2d0pD1 GLN 52 HG3 0.08 -0.11 -0.09 -0.04 2.39 2.23 2d0pD1 GLN 52 HE21 0.09 -0.00 -0.02 -0.04 6.97 7.00 2d0pD1 GLN 52 HE22 0.10 -0.06 -0.04 -0.04 7.69 7.64 2d0pD1 ALA 53 H -0.04 0.72 -0.48 -0.55 8.40 8.05 2d0pD1 ALA 53 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 2d0pD1 ALA 53 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.37 2d0pD1 ALA 54 H -0.11 0.59 0.01 -0.55 8.40 8.33 2d0pD1 ALA 54 HA -0.07 -0.06 -0.18 -0.75 4.34 3.28 2d0pD1 ALA 54 HB3 -0.17 0.06 0.02 -0.04 1.41 1.28 2d0pD1 ARG 55 H -0.48 0.51 -0.36 -0.55 8.46 7.59 2d0pD1 ARG 55 HA -0.41 -0.02 0.32 -0.75 4.34 3.48 2d0pD1 ARG 55 HB2 -0.49 0.08 0.11 -0.04 1.90 1.57 2d0pD1 ARG 55 HB3 -0.37 -0.06 -0.02 -0.04 1.80 1.31 2d0pD1 ARG 55 HG2 -0.84 0.01 0.03 -0.04 1.67 0.82 2d0pD1 ARG 55 HG3 -1.82 0.03 -0.08 -0.04 1.67 -0.23 2d0pD1 ARG 55 HD2 -1.12 -0.02 -0.01 -0.04 3.22 2.03 2d0pD1 ARG 55 HD3 -0.80 -0.07 -0.03 -0.04 3.22 2.27 2d0pD1 SER 56 H -0.16 0.44 -0.39 -0.55 8.46 7.80 2d0pD1 SER 56 HA -0.09 0.02 0.45 -0.75 4.49 4.12 2d0pD1 SER 56 HB2 -0.04 -0.11 0.05 -0.04 3.95 3.81 2d0pD1 SER 56 HB3 -0.07 -0.05 0.07 -0.04 3.93 3.84 2d0pD1 SER 57 H -0.08 0.36 -0.20 -0.55 8.46 7.99 2d0pD1 SER 57 HA -0.02 0.12 0.51 -0.75 4.49 4.35 2d0pD1 SER 57 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 2d0pD1 SER 57 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 2d0pD1 PRO 58 HA -0.02 0.13 0.47 -0.51 4.44 4.51 2d0pD1 PRO 58 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2d0pD1 PRO 58 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2d0pD1 PRO 58 HG2 -0.00 -0.09 0.15 -0.04 2.03 2.05 2d0pD1 PRO 58 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2d0pD1 PRO 58 HD2 -0.00 0.17 0.32 -0.04 3.68 4.13 2d0pD1 PRO 58 HD3 -0.01 0.28 0.31 -0.04 3.65 4.18 2d0pD1 LEU 59 H 0.01 0.14 -0.35 -0.55 8.37 7.62 2d0pD1 LEU 59 HA 0.03 0.18 0.71 -0.75 4.35 4.52 2d0pD1 LEU 59 HB2 0.03 0.00 -0.11 -0.04 1.64 1.52 2d0pD1 LEU 59 HB3 0.04 0.01 0.13 -0.04 1.64 1.77 2d0pD1 LEU 59 HG 0.02 -0.05 -0.16 -0.04 1.64 1.41 2d0pD1 LEU 59 HD13 0.03 0.06 -0.37 -0.04 0.93 0.60 2d0pD1 LEU 59 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2d0pD1 LEU 60 H 0.00 0.70 -0.48 -0.55 8.37 8.04 2d0pD1 LEU 60 HA -0.05 0.33 0.39 -0.75 4.35 4.26 2d0pD1 LEU 60 HB2 0.22 0.25 -0.38 -0.04 1.64 1.69 2d0pD1 LEU 60 HB3 0.06 -0.27 0.14 -0.04 1.64 1.52 2d0pD1 LEU 60 HG -0.18 -0.10 0.04 -0.04 1.64 1.35 2d0pD1 LEU 60 HD13 -0.04 0.10 -0.06 -0.04 0.93 0.88 2d0pD1 LEU 60 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2d0pD1 VAL 61 H 0.08 0.04 -0.91 -0.55 8.24 6.90 2d0pD1 VAL 61 HA 0.16 0.16 0.96 -0.75 4.13 4.66 2d0pD1 VAL 61 HB 0.04 -0.08 0.13 -0.04 2.12 2.18 2d0pD1 VAL 61 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 2d0pD1 VAL 61 HG23 -0.00 0.06 0.03 -0.04 0.95 1.00 2d0pD1 GLY 62 H 0.06 0.49 0.38 -0.55 8.43 8.81 2d0pD1 GLY 62 HA2 -0.00 0.13 0.99 -0.51 4.01 4.61 2d0pD1 GLY 62 HA3 -0.02 -0.02 0.14 -0.51 4.01 3.60 2d0pD1 ILE 63 H -0.02 1.08 0.55 -0.55 8.25 9.31 2d0pD1 ILE 63 HA -0.03 0.27 1.15 -0.75 4.18 4.81 2d0pD1 ILE 63 HB -0.11 -0.02 0.03 -0.04 1.89 1.75 2d0pD1 ILE 63 HG12 -0.06 0.07 0.05 -0.04 1.49 1.51 2d0pD1 ILE 63 HG13 -0.05 -0.00 -0.38 -0.04 1.21 0.74 2d0pD1 ILE 63 HG23 -0.19 -0.03 -0.19 -0.04 0.93 0.48 2d0pD1 ILE 63 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 2d0pD1 ALA 64 H -0.06 0.44 0.38 -0.55 8.40 8.62 2d0pD1 ALA 64 HA -0.05 0.24 0.68 -0.75 4.34 4.46 2d0pD1 ALA 64 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2d0pD1 CYS 65 H -0.01 0.55 0.34 -0.55 8.50 8.83 2d0pD1 CYS 65 HA -0.13 0.16 1.00 -0.75 4.58 4.85 2d0pD1 CYS 65 HB2 -0.63 0.10 -0.14 -0.04 2.97 2.26 2d0pD1 CYS 65 HB3 -0.73 0.02 -0.21 -0.04 2.97 2.02 2d0pD1 ASP 66 H 0.18 0.37 0.27 -0.55 8.40 8.66 2d0pD1 ASP 66 HA 0.25 0.28 0.76 -0.75 4.63 5.16 2d0pD1 ASP 66 HB2 0.16 0.03 0.30 -0.04 2.71 3.17 2d0pD1 ASP 66 HB3 0.14 0.03 0.14 -0.04 2.70 2.97 2d0pD1 ARG 67 H 0.19 0.18 0.20 -0.55 8.46 8.48 2d0pD1 ARG 67 HA -0.04 0.11 0.14 -0.75 4.34 3.79 2d0pD1 ARG 67 HB2 0.04 -0.02 0.15 -0.04 1.90 2.02 2d0pD1 ARG 67 HB3 -0.18 0.05 0.16 -0.04 1.80 1.79 2d0pD1 ARG 67 HG2 -0.07 0.04 0.10 -0.04 1.67 1.70 2d0pD1 ARG 67 HG3 0.04 -0.05 0.10 -0.04 1.67 1.72 2d0pD1 ARG 67 HD2 0.07 -0.04 0.12 -0.04 3.22 3.32 2d0pD1 ARG 67 HD3 0.01 -0.00 0.08 -0.04 3.22 3.26 2d0pD1 HIS 68 H 0.36 -0.08 -0.37 -0.55 8.41 7.78 2d0pD1 HIS 68 HA 0.11 0.23 1.05 -0.75 4.63 5.26 2d0pD1 HIS 68 HB2 0.12 -0.07 0.13 -0.04 3.26 3.41 2d0pD1 HIS 68 HB3 0.14 0.02 0.04 -0.04 3.20 3.36 2d0pD1 HIS 68 HD2 0.06 -0.12 -0.03 -0.04 6.97 6.84 2d0pD1 HIS 68 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 2d0pD1 MET 69 H 0.34 0.05 0.15 -0.55 8.47 8.47 2d0pD1 MET 69 HA 0.44 0.20 0.75 -0.75 4.52 5.15 2d0pD1 MET 69 HB2 0.06 0.37 0.11 -0.04 2.15 2.66 2d0pD1 MET 69 HB3 0.17 -0.12 -0.18 -0.04 2.03 1.86 2d0pD1 MET 69 HG2 0.07 -0.18 -0.11 -0.04 2.63 2.37 2d0pD1 MET 69 HG3 -0.02 0.13 -0.34 -0.04 2.56 2.29 2d0pD1 MET 69 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 2d0pD1 LEU 70 H -0.45 0.37 0.29 -0.55 8.37 8.03 2d0pD1 LEU 70 HA -0.27 0.15 1.12 -0.75 4.35 4.59 2d0pD1 LEU 70 HB2 -0.62 0.12 0.04 -0.04 1.64 1.13 2d0pD1 LEU 70 HB3 -1.68 -0.06 -0.03 -0.04 1.64 -0.17 2d0pD1 LEU 70 HG -0.43 0.04 -0.31 -0.04 1.64 0.89 2d0pD1 LEU 70 HD13 -0.77 -0.00 -0.18 -0.04 0.93 -0.06 2d0pD1 LEU 70 HD23 -0.74 -0.02 -0.05 -0.04 0.89 0.04 2d0pD1 VAL 71 H -0.18 0.62 0.37 -0.55 8.24 8.50 2d0pD1 VAL 71 HA -0.11 0.19 1.02 -0.75 4.13 4.48 2d0pD1 VAL 71 HB -0.04 -0.10 0.04 -0.04 2.12 1.97 2d0pD1 VAL 71 HG13 -0.11 0.14 -0.15 -0.04 0.97 0.81 2d0pD1 VAL 71 HG23 -0.06 -0.05 -0.24 -0.04 0.95 0.56 2d0pD1 VAL 72 H -0.05 0.30 0.24 -0.55 8.24 8.18 2d0pD1 VAL 72 HA -0.04 0.20 0.91 -0.75 4.13 4.44 2d0pD1 VAL 72 HB -0.12 -0.22 0.21 -0.04 2.12 1.95 2d0pD1 VAL 72 HG13 -0.06 0.05 0.03 -0.04 0.97 0.94 2d0pD1 VAL 72 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 2d0pD1 HIS 73 H 0.09 0.75 0.45 -0.55 8.41 9.15 2d0pD1 HIS 73 HA 0.04 -0.04 1.00 -0.75 4.63 4.87 2d0pD1 HIS 73 HB2 0.08 -0.06 -0.29 -0.04 3.26 2.95 2d0pD1 HIS 73 HB3 0.11 0.10 -0.26 -0.04 3.20 3.12 2d0pD1 HIS 73 HD2 0.18 0.04 -0.06 -0.04 6.97 7.09 2d0pD1 HIS 73 HE1 0.12 0.17 -0.45 -0.04 7.75 7.54 2d0pD1 TYR 74 H 0.87 0.24 0.17 -0.55 8.29 9.02 2d0pD1 TYR 74 HA 0.02 0.33 1.00 -0.75 4.56 5.15 2d0pD1 TYR 74 HB2 0.03 0.02 -0.15 -0.04 3.06 2.93 2d0pD1 TYR 74 HB3 0.11 -0.05 0.06 -0.04 2.98 3.06 2d0pD1 TYR 74 HD2 0.02 0.09 -0.07 -0.04 7.15 7.15 2d0pD1 TYR 74 HE2 0.00 0.09 -0.04 -0.04 6.85 6.87 2d0pD1 LYS 75 H -0.27 0.58 0.23 -0.55 8.42 8.40 2d0pD1 LYS 75 HA -0.61 0.01 0.12 -0.75 4.32 3.09 2d0pD1 LYS 75 HB2 -0.34 0.22 -0.09 -0.04 1.87 1.63 2d0pD1 LYS 75 HB3 -0.39 -0.05 0.12 -0.04 1.79 1.43 2d0pD1 LYS 75 HG2 -0.26 -0.03 -0.30 -0.04 1.46 0.82 2d0pD1 LYS 75 HG3 -0.50 -0.07 0.01 -0.04 1.46 0.86 2d0pD1 LYS 75 HD2 -0.24 0.18 0.06 -0.04 1.69 1.65 2d0pD1 LYS 75 HD3 -0.20 -0.01 -0.01 -0.04 1.68 1.42 2d0pD1 LYS 75 HE2 -0.15 -0.05 -0.05 -0.04 2.99 2.70 2d0pD1 LYS 75 HE3 -0.20 -0.03 0.00 -0.04 2.99 2.72 2d0pD1 ASN 76 H -0.79 0.05 -0.26 -0.55 8.53 6.98 2d0pD1 ASN 76 HA -0.07 0.11 0.35 -0.75 4.76 4.38 2d0pD1 ASN 76 HB2 -0.49 -0.02 0.01 -0.04 2.88 2.34 2d0pD1 ASN 76 HB3 -0.08 -0.01 0.05 -0.04 2.79 2.71 2d0pD1 ASN 76 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.90 2d0pD1 ASN 76 HD22 -0.07 -0.00 -0.01 -0.04 7.74 7.61 2d0pD1 LEU 77 H 0.10 0.35 -0.43 -0.55 8.37 7.84 2d0pD1 LEU 77 HA 0.13 0.08 0.64 -0.75 4.35 4.45 2d0pD1 LEU 77 HB2 0.43 0.08 0.08 -0.04 1.64 2.18 2d0pD1 LEU 77 HB3 0.25 0.23 0.06 -0.04 1.64 2.14 2d0pD1 LEU 77 HG 0.33 -0.10 -0.06 -0.04 1.64 1.76 2d0pD1 LEU 77 HD13 0.18 -0.02 0.01 -0.04 0.93 1.07 2d0pD1 LEU 77 HD23 0.11 0.03 0.02 -0.04 0.89 1.00 2d0pD1 PRO 78 HA -0.08 0.08 0.57 -0.51 4.44 4.50 2d0pD1 PRO 78 HB2 -0.08 -0.10 0.02 -0.04 2.28 2.07 2d0pD1 PRO 78 HB3 -0.03 0.06 0.10 -0.04 2.02 2.10 2d0pD1 PRO 78 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 2d0pD1 PRO 78 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2d0pD1 PRO 78 HD2 0.08 0.21 0.23 -0.04 3.68 4.16 2d0pD1 PRO 78 HD3 0.05 0.14 0.19 -0.04 3.65 3.99 2d0pD1 ALA 79 H -0.67 0.17 0.14 -0.55 8.40 7.50 2d0pD1 ALA 79 HA -1.74 0.11 0.09 -0.75 4.34 2.05 2d0pD1 ALA 79 HB3 -1.70 -0.00 0.06 -0.04 1.41 -0.27 2d0pD1 SER 80 H -0.27 0.02 -0.45 -0.55 8.46 7.20 2d0pD1 SER 80 HA -0.12 -0.00 0.30 -0.75 4.49 3.91 2d0pD1 SER 80 HB2 -0.09 0.06 -0.08 -0.04 3.95 3.80 2d0pD1 SER 80 HB3 -0.09 -0.02 0.08 -0.04 3.93 3.86 2d0pD1 ALA 81 H -0.05 0.86 -0.49 -0.55 8.40 8.18 2d0pD1 ALA 81 HA -0.07 0.13 0.91 -0.75 4.34 4.55 2d0pD1 ALA 81 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 2d0pD1 PRO 82 HA -0.92 0.04 0.52 -0.51 4.44 3.56 2d0pD1 PRO 82 HB2 -0.41 0.15 -0.03 -0.04 2.28 1.95 2d0pD1 PRO 82 HB3 -1.17 -0.01 -0.01 -0.04 2.02 0.80 2d0pD1 PRO 82 HG2 -0.17 0.03 -0.15 -0.04 2.03 1.69 2d0pD1 PRO 82 HG3 -0.16 -0.08 -0.06 -0.04 2.03 1.69 2d0pD1 PRO 82 HD2 -0.12 0.09 0.11 -0.04 3.68 3.72 2d0pD1 PRO 82 HD3 -0.13 0.16 -0.17 -0.04 3.65 3.48 2d0pD1 LEU 83 H -0.28 0.27 0.31 -0.55 8.37 8.13 2d0pD1 LEU 83 HA -0.20 0.10 0.32 -0.75 4.35 3.82 2d0pD1 LEU 83 HB2 -0.22 -0.03 0.03 -0.04 1.64 1.38 2d0pD1 LEU 83 HB3 -0.41 0.04 0.07 -0.04 1.64 1.30 2d0pD1 LEU 83 HG -2.24 -0.02 -0.31 -0.04 1.64 -0.97 2d0pD1 LEU 83 HD13 -0.29 0.00 -0.03 -0.04 0.93 0.57 2d0pD1 LEU 83 HD23 -0.71 -0.00 -0.09 -0.04 0.89 0.05 2d0pD1 PHE 84 H -0.21 0.30 0.25 -0.55 8.34 8.12 2d0pD1 PHE 84 HA -0.13 0.23 1.01 -0.75 4.62 4.97 2d0pD1 PHE 84 HB2 -0.18 -0.09 0.12 -0.04 3.15 2.96 2d0pD1 PHE 84 HB3 -0.17 0.01 0.01 -0.04 3.06 2.86 2d0pD1 PHE 84 HD2 -0.22 0.11 -0.04 -0.04 7.28 7.09 2d0pD1 PHE 84 HE2 -0.63 0.03 -0.10 -0.04 7.38 6.63 2d0pD1 PHE 84 HZ -1.77 0.00 -0.06 -0.04 7.32 5.45 2d0pD1 THR 85 H 0.03 0.25 0.15 -0.55 8.28 8.17 2d0pD1 THR 85 HA -0.06 0.22 0.98 -0.75 4.39 4.77 2d0pD1 THR 85 HB -0.02 0.04 -0.05 -0.04 4.32 4.26 2d0pD1 THR 85 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 2d0pD1 LEU 86 H -0.14 0.69 0.26 -0.55 8.37 8.63 2d0pD1 LEU 86 HA -0.13 0.18 1.08 -0.75 4.35 4.72 2d0pD1 LEU 86 HB2 -0.22 0.01 -0.06 -0.04 1.64 1.32 2d0pD1 LEU 86 HB3 -0.32 -0.09 0.11 -0.04 1.64 1.30 2d0pD1 LEU 86 HG -0.27 0.08 -0.48 -0.04 1.64 0.93 2d0pD1 LEU 86 HD13 -0.24 0.00 -0.09 -0.04 0.93 0.56 2d0pD1 LEU 86 HD23 -0.68 -0.02 -0.10 -0.04 0.89 0.05 2d0pD1 MET 87 H -0.11 0.19 0.11 -0.55 8.47 8.11 2d0pD1 MET 87 HA 0.05 0.11 0.77 -0.75 4.52 4.69 2d0pD1 MET 87 HB2 -0.26 0.01 0.15 -0.04 2.15 2.01 2d0pD1 MET 87 HB3 -0.88 -0.06 -0.01 -0.04 2.03 1.03 2d0pD1 MET 87 HG2 0.03 0.04 -0.02 -0.04 2.63 2.64 2d0pD1 MET 87 HG3 0.23 0.01 0.01 -0.04 2.56 2.77 2d0pD1 MET 87 HE3 0.04 0.01 -0.19 -0.04 2.10 1.93 2d0pD1 HIS 88 H 0.34 0.57 0.36 -0.55 8.41 9.13 2d0pD1 HIS 88 HA 0.46 0.04 0.28 -0.75 4.63 4.65 2d0pD1 HIS 88 HB2 -0.06 -0.03 0.03 -0.04 3.26 3.16 2d0pD1 HIS 88 HB3 0.16 0.28 0.33 -0.04 3.20 3.92 2d0pD1 HIS 88 HD2 -0.18 -0.00 -0.10 -0.04 6.97 6.64 2d0pD1 HIS 88 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 2d0pD1 HIS 89 H -0.13 0.05 -0.05 -0.55 8.41 7.73 2d0pD1 HIS 89 HA -0.80 0.03 0.20 -0.75 4.63 3.30 2d0pD1 HIS 89 HB2 -0.10 -0.00 0.01 -0.04 3.26 3.13 2d0pD1 HIS 89 HB3 -0.12 -0.00 0.11 -0.04 3.20 3.14 2d0pD1 HIS 89 HD2 0.14 0.01 0.05 -0.04 6.97 7.12 2d0pD1 HIS 89 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2d0pD1 GLN 90 H -0.34 0.21 -0.54 -0.55 8.47 7.25 2d0pD1 GLN 90 HA 0.03 -0.06 0.38 -0.75 4.36 3.95 2d0pD1 GLN 90 HB2 -0.00 0.02 -0.06 -0.04 2.15 2.07 2d0pD1 GLN 90 HB3 -0.02 -0.10 0.12 -0.04 2.02 1.97 2d0pD1 GLN 90 HG2 -0.33 -0.15 0.03 -0.04 2.40 1.91 2d0pD1 GLN 90 HG3 -0.23 0.99 0.14 -0.04 2.39 3.25 2d0pD1 GLN 90 HE21 -0.08 0.02 0.06 -0.04 6.97 6.93 2d0pD1 GLN 90 HE22 -0.05 -0.05 0.04 -0.04 7.69 7.59 2d0pD1 ASP 91 H 0.03 -0.00 0.19 -0.55 8.40 8.07 2d0pD1 ASP 91 HA -0.01 0.18 0.17 -0.75 4.63 4.22 2d0pD1 ASP 91 HB2 0.01 -0.10 0.21 -0.04 2.71 2.79 2d0pD1 ASP 91 HB3 0.01 0.11 0.19 -0.04 2.70 2.97 2d0pD1 SER 92 H -0.02 0.17 0.19 -0.55 8.46 8.25 2d0pD1 SER 92 HA -0.04 0.16 0.48 -0.75 4.49 4.33 2d0pD1 SER 92 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2d0pD1 SER 92 HB3 -0.05 0.09 0.16 -0.04 3.93 4.08 2d0pD1 GLN 93 H 0.02 0.09 -0.14 -0.55 8.47 7.90 2d0pD1 GLN 93 HA 0.03 0.09 0.36 -0.75 4.36 4.08 2d0pD1 GLN 93 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 2d0pD1 GLN 93 HB3 0.01 -0.06 0.07 -0.04 2.02 2.01 2d0pD1 GLN 93 HG2 0.00 0.05 0.00 -0.04 2.40 2.41 2d0pD1 GLN 93 HG3 -0.00 0.01 -0.13 -0.04 2.39 2.22 2d0pD1 GLN 93 HE21 0.01 0.05 -0.00 -0.04 6.97 6.98 2d0pD1 GLN 93 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2d0pD1 ALA 94 H 0.04 0.12 -0.24 -0.55 8.40 7.76 2d0pD1 ALA 94 HA -0.04 -0.00 0.31 -0.75 4.34 3.86 2d0pD1 ALA 94 HB3 -0.02 0.05 0.00 -0.04 1.41 1.40 2d0pD1 HIS 95 H 0.20 0.27 -0.75 -0.55 8.41 7.58 2d0pD1 HIS 95 HA 0.04 0.06 0.50 -0.75 4.63 4.48 2d0pD1 HIS 95 HB2 0.05 0.07 0.23 -0.04 3.26 3.57 2d0pD1 HIS 95 HB3 0.10 -0.20 -0.14 -0.04 3.20 2.92 2d0pD1 HIS 95 HD2 0.02 0.37 -0.14 -0.04 6.97 7.17 2d0pD1 HIS 95 HE1 0.50 -0.09 -0.11 -0.04 7.75 8.01 2d0pD1 ARG 96 H 0.10 0.66 0.10 -0.55 8.46 8.77 2d0pD1 ARG 96 HA 0.07 0.24 0.28 -0.75 4.34 4.17 2d0pD1 ARG 96 HB2 0.06 -0.05 0.09 -0.04 1.90 1.96 2d0pD1 ARG 96 HB3 0.04 0.03 0.13 -0.04 1.80 1.96 2d0pD1 ARG 96 HG2 0.03 0.00 -0.05 -0.04 1.67 1.62 2d0pD1 ARG 96 HG3 0.04 -0.08 0.01 -0.04 1.67 1.60 2d0pD1 ARG 96 HD2 0.05 -0.01 -0.13 -0.04 3.22 3.09 2d0pD1 ARG 96 HD3 0.06 0.23 0.15 -0.04 3.22 3.62 2d0pD1 ASN 97 H -0.00 0.55 -0.12 -0.55 8.53 8.41 2d0pD1 ASN 97 HA -0.02 0.01 0.36 -0.75 4.76 4.36 2d0pD1 ASN 97 HB2 -0.08 0.01 0.03 -0.04 2.88 2.80 2d0pD1 ASN 97 HB3 -0.08 0.03 -0.15 -0.04 2.79 2.54 2d0pD1 ASN 97 HD21 -0.02 -0.04 -0.09 -0.04 7.03 6.85 2d0pD1 ASN 97 HD22 -0.05 -0.00 -0.10 -0.04 7.74 7.55 2d0pD1 THR 98 H -0.12 0.36 -0.17 -0.55 8.28 7.80 2d0pD1 THR 98 HA -0.22 -0.02 0.36 -0.75 4.39 3.75 2d0pD1 THR 98 HB -0.12 0.21 0.06 -0.04 4.32 4.43 2d0pD1 THR 98 HG23 -0.13 -0.03 -0.20 -0.04 1.22 0.82 2d0pD1 GLY 99 H -0.02 0.29 -0.60 -0.55 8.43 7.55 2d0pD1 GLY 99 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 2d0pD1 GLY 99 HA3 0.01 -0.02 0.36 -0.51 4.01 3.86 2d0pD1 ASN 100 H 0.01 0.51 0.15 -0.55 8.53 8.66 2d0pD1 ASN 100 HA 0.05 0.30 0.50 -0.75 4.76 4.86 2d0pD1 ASN 100 HB2 0.02 -0.07 0.26 -0.04 2.88 3.05 2d0pD1 ASN 100 HB3 0.05 -0.03 0.09 -0.04 2.79 2.86 2d0pD1 ASN 100 HD21 0.04 -0.12 0.05 -0.04 7.03 6.96 2d0pD1 ASN 100 HD22 0.04 0.56 0.25 -0.04 7.74 8.56 2d0pD1 ASN 101 H -0.01 0.57 0.01 -0.55 8.53 8.55 2d0pD1 ASN 101 HA 0.26 -0.04 0.27 -0.75 4.76 4.49 2d0pD1 ASN 101 HB2 -0.22 0.11 0.05 -0.04 2.88 2.77 2d0pD1 ASN 101 HB3 -0.35 -0.02 0.00 -0.04 2.79 2.38 2d0pD1 ASN 101 HD21 -0.24 0.59 0.02 -0.04 7.03 7.36 2d0pD1 ASN 101 HD22 -0.72 -0.05 -0.08 -0.04 7.74 6.85 2d0pD1 ALA 102 H 0.04 0.59 -0.53 -0.55 8.40 7.95 2d0pD1 ALA 102 HA 0.05 -0.09 0.31 -0.75 4.34 3.86 2d0pD1 ALA 102 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2d0pD1 ALA 103 H 0.09 0.92 -0.15 -0.55 8.40 8.71 2d0pD1 ALA 103 HA 0.07 0.07 0.91 -0.75 4.34 4.63 2d0pD1 ALA 103 HB3 0.08 0.02 0.06 -0.04 1.41 1.52 2d0pD1 ARG 104 H 0.14 0.57 0.06 -0.55 8.46 8.67 2d0pD1 ARG 104 HA 0.07 0.05 0.50 -0.75 4.34 4.22 2d0pD1 ARG 104 HB2 0.38 -0.09 0.01 -0.04 1.90 2.16 2d0pD1 ARG 104 HB3 0.16 0.21 -0.13 -0.04 1.80 2.00 2d0pD1 ARG 104 HG2 0.08 0.04 -0.02 -0.04 1.67 1.72 2d0pD1 ARG 104 HG3 0.11 -0.01 -0.26 -0.04 1.67 1.48 2d0pD1 ARG 104 HD2 0.15 -0.26 -0.03 -0.04 3.22 3.04 2d0pD1 ARG 104 HD3 0.14 0.38 -0.02 -0.04 3.22 3.67 2d0pD1 LEU 105 H 0.29 0.58 -0.36 -0.55 8.37 8.33 2d0pD1 LEU 105 HA 0.08 0.03 0.45 -0.75 4.35 4.15 2d0pD1 LEU 105 HB2 0.34 0.02 0.06 -0.04 1.64 2.02 2d0pD1 LEU 105 HB3 0.07 0.16 0.01 -0.04 1.64 1.85 2d0pD1 LEU 105 HG -0.18 0.02 -0.22 -0.04 1.64 1.22 2d0pD1 LEU 105 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.90 2d0pD1 LEU 105 HD23 -0.24 -0.02 -0.04 -0.04 0.89 0.55 2d0pD1 VAL 106 H 0.05 0.15 -0.15 -0.55 8.24 7.74 2d0pD1 VAL 106 HA -0.01 0.04 0.45 -0.75 4.13 3.85 2d0pD1 VAL 106 HB 0.04 0.12 0.22 -0.04 2.12 2.46 2d0pD1 VAL 106 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2d0pD1 VAL 106 HG23 0.03 0.01 0.15 -0.04 0.95 1.10 2d0pD1 LYS 107 H 0.01 0.21 -0.78 -0.55 8.42 7.31 2d0pD1 LYS 107 HA -0.00 0.17 0.75 -0.75 4.32 4.49 2d0pD1 LYS 107 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2d0pD1 LYS 107 HB3 0.00 -0.06 0.07 -0.04 1.79 1.77 2d0pD1 LYS 107 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.20 2d0pD1 LYS 107 HG3 0.03 0.28 -0.09 -0.04 1.46 1.63 2d0pD1 LYS 107 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 2d0pD1 LYS 107 HD3 0.02 0.09 -0.11 -0.04 1.68 1.64 2d0pD1 LYS 107 HE2 0.04 -0.06 -0.15 -0.04 2.99 2.77 2d0pD1 LYS 107 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.87 2d0pD1 GLY 108 H -0.05 0.34 -0.16 -0.55 8.43 8.01 2d0pD1 GLY 108 HA2 -0.11 -0.00 0.33 -0.51 4.01 3.71 2d0pD1 GLY 108 HA3 -0.06 -0.04 0.27 -0.51 4.01 3.67 2d0pD1 ILE 109 H -0.07 0.37 -0.11 -0.55 8.25 7.89 2d0pD1 ILE 109 HA -0.07 0.14 0.73 -0.75 4.18 4.22 2d0pD1 ILE 109 HB -0.02 -0.02 0.06 -0.04 1.89 1.86 2d0pD1 ILE 109 HG12 -0.01 0.08 0.07 -0.04 1.49 1.59 2d0pD1 ILE 109 HG13 0.01 0.03 -0.13 -0.04 1.21 1.08 2d0pD1 ILE 109 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.84 2d0pD1 ILE 109 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2d0pD1 PRO 110 HA -0.29 0.02 0.37 -0.51 4.44 4.03 2d0pD1 PRO 110 HB2 -0.03 0.04 -0.05 -0.04 2.28 2.20 2d0pD1 PRO 110 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.98 2d0pD1 PRO 110 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 2d0pD1 PRO 110 HG3 -0.07 0.04 0.04 -0.04 2.03 2.00 2d0pD1 PRO 110 HD2 -0.04 0.08 0.15 -0.04 3.68 3.82 2d0pD1 PRO 110 HD3 -0.06 0.18 0.18 -0.04 3.65 3.91 2d0pD1 PHE 111 H -0.07 0.05 0.12 -0.55 8.34 7.88 2d0pD1 PHE 111 HA 0.02 0.09 0.47 -0.75 4.62 4.45 2d0pD1 PHE 111 HB2 0.04 -0.03 0.08 -0.04 3.15 3.20 2d0pD1 PHE 111 HB3 -0.01 0.07 0.01 -0.04 3.06 3.08 2d0pD1 PHE 111 HD2 0.14 -0.03 -0.03 -0.04 7.28 7.32 2d0pD1 PHE 111 HE2 0.08 0.03 -0.06 -0.04 7.38 7.39 2d0pD1 PHE 111 HZ -0.08 0.00 -0.04 -0.04 7.32 7.15 2d0pD1 ARG 112 H 0.15 0.03 0.14 -0.55 8.46 8.23 2d0pD1 ARG 112 HA 0.04 0.22 0.59 -0.75 4.34 4.44 2d0pD1 ARG 112 HB2 0.05 0.09 0.06 -0.04 1.90 2.05 2d0pD1 ARG 112 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 2d0pD1 ARG 112 HG2 -0.01 -0.06 -0.06 -0.04 1.67 1.50 2d0pD1 ARG 112 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 2d0pD1 ARG 112 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2d0pD1 ARG 112 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2d0pD1 ASP 113 H -0.01 0.09 0.04 -0.55 8.40 7.97 2d0pD1 ASP 113 HA -0.03 0.01 0.17 -0.75 4.63 4.03 2d0pD1 ASP 113 HB2 -0.11 0.35 0.40 -0.04 2.71 3.30 2d0pD1 ASP 113 HB3 -0.08 0.03 0.13 -0.04 2.70 2.73