============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 11 1.000 2.817 -12.770 51.869 -99.200 -91.000 HIS 15 0.900 -3.324 -8.428 49.223 -99.200 -91.000 TYR 16 0.840 -10.330 -11.193 53.090 -99.200 -91.000 HIS 18 0.900 -0.867 -11.159 49.733 -99.200 -91.000 TYR 26 0.840 -5.789 -26.868 49.033 -99.200 -91.000 HIS 27 0.900 -10.240 -25.838 47.144 -99.200 -91.000 TRP 35 1.040 4.571 -24.549 52.769 -99.200 -91.000 TRP6 35 1.020 6.718 -25.516 52.616 -99.200 -91.000 PHE 36 1.000 -0.373 -17.488 52.072 -99.200 -91.000 HIS 44 0.900 16.930 -0.842 47.835 -99.200 -91.000 HIS 69 0.900 -6.633 -26.044 53.079 -99.200 -91.000 PHE 70 1.000 -4.377 -20.811 52.341 -99.200 -91.000 TYR 84 0.840 20.082 -11.579 44.675 -99.200 -91.000 TYR 86 0.840 19.672 -20.972 41.664 -99.200 -91.000 TYR 96 0.840 10.899 -28.479 53.648 -99.200 -91.000 PHE 101 1.000 9.307 -26.459 47.641 -99.200 -91.000 HIS 102 0.900 3.103 -27.279 41.290 -99.200 -91.000 PHE 103 1.000 8.065 -18.114 43.544 -99.200 -91.000 TYR 112 0.840 8.749 -6.083 35.236 -99.200 -91.000 TRP 116 1.040 11.797 -12.794 38.507 -99.200 -91.000 TRP6 116 1.020 10.547 -14.323 39.808 -99.200 -91.000 TYR 117 0.840 21.358 -14.686 40.900 -99.200 -91.000 PHE 128 1.000 8.834 -19.394 37.820 -99.200 -91.000 TYR 136 0.840 -4.281 -11.472 28.024 -99.200 -91.000 TYR 142 0.840 11.495 -18.020 30.570 -99.200 -91.000 PHE 152 1.000 -10.092 -8.596 46.238 -99.200 -91.000 TYR 163 0.840 -4.810 0.355 56.691 -99.200 -91.000 TYR 171 0.840 -16.947 -5.267 53.233 -99.200 -91.000 TYR 180 0.840 0.135 -6.394 64.407 -99.200 -91.000 TYR 187 0.840 0.928 -0.665 56.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dv2D1 MET 1 HA -0.04 -0.08 0.14 -0.75 4.52 3.79 3dv2D1 MET 1 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 3dv2D1 MET 1 HB3 0.02 -0.01 0.07 -0.04 2.03 2.07 3dv2D1 MET 1 HG2 -0.05 0.03 -0.20 -0.04 2.63 2.37 3dv2D1 MET 1 HG3 -0.00 -0.01 -0.13 -0.04 2.56 2.37 3dv2D1 MET 1 HE3 0.17 0.01 -0.04 -0.04 2.10 2.19 3dv2D1 ARG 2 H -0.07 0.01 0.12 -0.55 8.46 7.96 3dv2D1 ARG 2 HA -0.10 0.41 1.17 -0.75 4.34 5.06 3dv2D1 ARG 2 HB2 -0.06 -0.08 0.20 -0.04 1.90 1.92 3dv2D1 ARG 2 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.77 3dv2D1 ARG 2 HG2 -0.04 0.19 -0.14 -0.04 1.67 1.65 3dv2D1 ARG 2 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 3dv2D1 ARG 2 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 3dv2D1 ARG 2 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.12 3dv2D1 LYS 3 H -0.11 0.06 0.20 -0.55 8.42 8.01 3dv2D1 LYS 3 HA -0.11 0.35 0.80 -0.75 4.32 4.61 3dv2D1 LYS 3 HB2 -0.17 -0.01 0.29 -0.04 1.87 1.94 3dv2D1 LYS 3 HB3 -0.29 0.02 0.03 -0.04 1.79 1.51 3dv2D1 LYS 3 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 3dv2D1 LYS 3 HG3 -0.07 -0.11 0.08 -0.04 1.46 1.32 3dv2D1 LYS 3 HD2 -0.13 0.07 0.08 -0.04 1.69 1.67 3dv2D1 LYS 3 HD3 -0.24 0.14 -0.01 -0.04 1.68 1.53 3dv2D1 LYS 3 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 3dv2D1 LYS 3 HE3 -0.03 -0.08 0.02 -0.04 2.99 2.86 3dv2D1 ILE 4 H -0.24 0.65 0.30 -0.55 8.25 8.41 3dv2D1 ILE 4 HA -0.32 0.17 1.06 -0.75 4.18 4.34 3dv2D1 ILE 4 HB -0.91 -0.02 -0.05 -0.04 1.89 0.87 3dv2D1 ILE 4 HG12 -0.51 0.06 -0.46 -0.04 1.49 0.53 3dv2D1 ILE 4 HG13 -0.80 -0.01 -0.20 -0.04 1.21 0.15 3dv2D1 ILE 4 HG23 -1.41 0.02 -0.20 -0.04 0.93 -0.70 3dv2D1 ILE 4 HD13 -0.24 0.07 -0.21 -0.04 0.88 0.46 3dv2D1 GLY 5 H -0.20 0.51 0.41 -0.55 8.43 8.61 3dv2D1 GLY 5 HA2 -0.04 0.24 0.96 -0.51 4.01 4.65 3dv2D1 GLY 5 HA3 -0.10 -0.00 0.39 -0.51 4.01 3.79 3dv2D1 ILE 6 H -0.13 0.59 0.37 -0.55 8.25 8.52 3dv2D1 ILE 6 HA -0.12 0.34 1.02 -0.75 4.18 4.66 3dv2D1 ILE 6 HB -0.23 -0.05 -0.02 -0.04 1.89 1.55 3dv2D1 ILE 6 HG12 0.10 0.07 -0.09 -0.04 1.49 1.52 3dv2D1 ILE 6 HG13 0.09 0.02 -0.52 -0.04 1.21 0.76 3dv2D1 ILE 6 HG23 -0.23 -0.03 -0.27 -0.04 0.93 0.36 3dv2D1 ILE 6 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 3dv2D1 ILE 7 H -0.21 0.64 0.33 -0.55 8.25 8.46 3dv2D1 ILE 7 HA -0.25 0.25 1.12 -0.75 4.18 4.54 3dv2D1 ILE 7 HB -0.28 -0.05 0.13 -0.04 1.89 1.65 3dv2D1 ILE 7 HG12 -0.15 0.09 -0.11 -0.04 1.49 1.28 3dv2D1 ILE 7 HG13 -0.33 -0.06 -0.38 -0.04 1.21 0.40 3dv2D1 ILE 7 HG23 0.06 0.02 -0.03 -0.04 0.93 0.93 3dv2D1 ILE 7 HD13 -0.32 -0.01 -0.11 -0.04 0.88 0.41 3dv2D1 GLY 8 H -0.17 0.21 0.18 -0.55 8.43 8.10 3dv2D1 GLY 8 HA2 0.08 0.33 0.78 -0.51 4.01 4.70 3dv2D1 GLY 8 HA3 0.08 -0.01 0.34 -0.51 4.01 3.91 3dv2D1 GLY 9 H -0.07 0.41 0.26 -0.55 8.43 8.48 3dv2D1 GLY 9 HA2 -0.19 0.01 0.33 -0.51 4.01 3.65 3dv2D1 GLY 9 HA3 -0.65 0.08 0.58 -0.51 4.01 3.50 3dv2D1 THR 10 H -0.21 0.08 0.16 -0.55 8.28 7.76 3dv2D1 THR 10 HA -0.04 0.21 0.62 -0.75 4.39 4.43 3dv2D1 THR 10 HB 0.00 0.11 -0.02 -0.04 4.32 4.37 3dv2D1 THR 10 HG23 -0.04 0.03 0.00 -0.04 1.22 1.17 3dv2D1 PHE 11 H -0.38 -0.04 -0.09 -0.55 8.34 7.28 3dv2D1 PHE 11 HA -0.05 -0.01 -0.03 -0.75 4.62 3.78 3dv2D1 PHE 11 HB2 -0.09 0.25 -0.19 -0.04 3.15 3.09 3dv2D1 PHE 11 HB3 -0.13 0.01 0.09 -0.04 3.06 2.99 3dv2D1 PHE 11 HD2 -0.33 -0.01 -0.21 -0.04 7.28 6.68 3dv2D1 PHE 11 HE2 -0.37 0.01 -0.28 -0.04 7.38 6.69 3dv2D1 PHE 11 HZ 0.03 0.15 -0.16 -0.04 7.32 7.31 3dv2D1 ASP 12 H 0.08 -0.04 -0.34 -0.55 8.40 7.55 3dv2D1 ASP 12 HA 0.17 0.20 0.69 -0.75 4.63 4.94 3dv2D1 ASP 12 HB2 0.09 0.18 -0.22 -0.04 2.71 2.71 3dv2D1 ASP 12 HB3 0.07 -0.12 0.01 -0.04 2.70 2.61 3dv2D1 PRO 13 HA 0.15 0.34 -0.14 -0.51 4.44 4.28 3dv2D1 PRO 13 HB2 0.13 0.13 -0.02 -0.04 2.28 2.48 3dv2D1 PRO 13 HB3 0.28 0.02 -0.04 -0.04 2.02 2.24 3dv2D1 PRO 13 HG2 0.16 0.05 -0.21 -0.04 2.03 1.99 3dv2D1 PRO 13 HG3 0.19 0.06 -0.07 -0.04 2.03 2.17 3dv2D1 PRO 13 HD2 0.04 -0.06 0.26 -0.04 3.68 3.88 3dv2D1 PRO 13 HD3 -0.22 0.18 0.19 -0.04 3.65 3.75 3dv2D1 PRO 14 HA 0.33 -0.04 0.49 -0.51 4.44 4.72 3dv2D1 PRO 14 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.22 3dv2D1 PRO 14 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 3dv2D1 PRO 14 HG2 -0.05 -0.00 -0.11 -0.04 2.03 1.84 3dv2D1 PRO 14 HG3 -0.13 0.08 -0.42 -0.04 2.03 1.52 3dv2D1 PRO 14 HD2 0.03 0.07 0.08 -0.04 3.68 3.82 3dv2D1 PRO 14 HD3 0.04 0.44 0.08 -0.04 3.65 4.17 3dv2D1 HIS 15 H -0.03 0.14 0.22 -0.55 8.41 8.18 3dv2D1 HIS 15 HA -0.08 0.15 0.75 -0.75 4.63 4.69 3dv2D1 HIS 15 HB2 -0.09 0.32 0.21 -0.04 3.26 3.67 3dv2D1 HIS 15 HB3 -0.03 0.16 -0.28 -0.04 3.20 3.00 3dv2D1 HIS 15 HD2 -0.06 0.16 -0.30 -0.04 6.97 6.73 3dv2D1 HIS 15 HE1 -0.56 0.08 0.01 -0.04 7.75 7.24 3dv2D1 TYR 16 H 0.12 0.51 0.21 -0.55 8.29 8.58 3dv2D1 TYR 16 HA 0.23 0.04 0.37 -0.75 4.56 4.44 3dv2D1 TYR 16 HB2 0.45 0.17 -0.04 -0.04 3.06 3.60 3dv2D1 TYR 16 HB3 0.46 0.04 -0.04 -0.04 2.98 3.39 3dv2D1 TYR 16 HD2 0.22 0.05 -0.28 -0.04 7.15 7.11 3dv2D1 TYR 16 HE2 0.13 0.03 -0.16 -0.04 6.85 6.81 3dv2D1 GLY 17 H 0.38 0.14 -0.25 -0.55 8.43 8.16 3dv2D1 GLY 17 HA2 0.29 0.12 0.47 -0.51 4.01 4.38 3dv2D1 GLY 17 HA3 0.05 0.12 0.34 -0.51 4.01 4.02 3dv2D1 HIS 18 H -0.10 0.18 -0.17 -0.55 8.41 7.78 3dv2D1 HIS 18 HA 0.19 0.05 0.37 -0.75 4.63 4.49 3dv2D1 HIS 18 HB2 0.07 0.14 0.18 -0.04 3.26 3.61 3dv2D1 HIS 18 HB3 0.49 0.06 -0.02 -0.04 3.20 3.68 3dv2D1 HIS 18 HD2 0.05 0.07 -0.00 -0.04 6.97 7.05 3dv2D1 HIS 18 HE1 -0.34 0.06 0.05 -0.04 7.75 7.48 3dv2D1 LEU 19 H 0.31 0.22 -0.13 -0.55 8.37 8.22 3dv2D1 LEU 19 HA 0.34 0.06 0.33 -0.75 4.35 4.33 3dv2D1 LEU 19 HB2 0.45 0.03 0.10 -0.04 1.64 2.18 3dv2D1 LEU 19 HB3 0.41 0.04 -0.00 -0.04 1.64 2.04 3dv2D1 LEU 19 HG 0.18 0.01 -0.08 -0.04 1.64 1.71 3dv2D1 LEU 19 HD13 0.26 0.00 -0.03 -0.04 0.93 1.12 3dv2D1 LEU 19 HD23 0.06 -0.00 -0.13 -0.04 0.89 0.78 3dv2D1 LEU 20 H 0.33 0.76 -0.06 -0.55 8.37 8.85 3dv2D1 LEU 20 HA 0.21 0.01 0.40 -0.75 4.35 4.22 3dv2D1 LEU 20 HB2 0.25 -0.00 0.10 -0.04 1.64 1.95 3dv2D1 LEU 20 HB3 0.29 0.05 0.18 -0.04 1.64 2.11 3dv2D1 LEU 20 HG 0.15 -0.02 -0.24 -0.04 1.64 1.49 3dv2D1 LEU 20 HD13 0.07 -0.01 0.03 -0.04 0.93 0.97 3dv2D1 LEU 20 HD23 0.16 0.01 -0.04 -0.04 0.89 0.98 3dv2D1 ILE 21 H 0.22 0.58 -0.09 -0.55 8.25 8.41 3dv2D1 ILE 21 HA 0.14 0.00 0.34 -0.75 4.18 3.91 3dv2D1 ILE 21 HB 0.16 0.11 0.15 -0.04 1.89 2.28 3dv2D1 ILE 21 HG12 0.13 -0.04 -0.00 -0.04 1.49 1.54 3dv2D1 ILE 21 HG13 0.17 0.09 0.10 -0.04 1.21 1.53 3dv2D1 ILE 21 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 3dv2D1 ILE 21 HD13 0.13 -0.04 -0.05 -0.04 0.88 0.89 3dv2D1 ALA 22 H 0.14 0.59 -0.17 -0.55 8.40 8.41 3dv2D1 ALA 22 HA -0.03 -0.01 0.30 -0.75 4.34 3.85 3dv2D1 ALA 22 HB3 -0.42 0.01 0.01 -0.04 1.41 0.97 3dv2D1 ASN 23 H 0.33 0.60 -0.18 -0.55 8.53 8.74 3dv2D1 ASN 23 HA 0.50 0.02 0.42 -0.75 4.76 4.94 3dv2D1 ASN 23 HB2 0.38 0.01 0.09 -0.04 2.88 3.33 3dv2D1 ASN 23 HB3 0.25 0.07 0.18 -0.04 2.79 3.25 3dv2D1 ASN 23 HD21 0.27 -0.01 -0.01 -0.04 7.03 7.24 3dv2D1 ASN 23 HD22 0.24 -0.00 0.01 -0.04 7.74 7.94 3dv2D1 GLU 24 H 0.20 0.77 0.01 -0.55 8.60 9.03 3dv2D1 GLU 24 HA 0.15 0.00 0.40 -0.75 4.29 4.09 3dv2D1 GLU 24 HB2 0.13 0.04 0.12 -0.04 2.09 2.33 3dv2D1 GLU 24 HB3 0.10 0.01 -0.03 -0.04 1.99 2.03 3dv2D1 GLU 24 HG2 0.12 0.14 0.09 -0.04 2.34 2.65 3dv2D1 GLU 24 HG3 0.10 -0.07 -0.03 -0.04 2.34 2.30 3dv2D1 VAL 25 H 0.15 0.66 -0.09 -0.55 8.24 8.41 3dv2D1 VAL 25 HA 0.07 0.01 0.36 -0.75 4.13 3.82 3dv2D1 VAL 25 HB 0.07 0.07 -0.00 -0.04 2.12 2.22 3dv2D1 VAL 25 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3dv2D1 VAL 25 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 3dv2D1 TYR 26 H 0.30 0.43 -0.40 -0.55 8.29 8.07 3dv2D1 TYR 26 HA -0.00 -0.05 0.31 -0.75 4.56 4.07 3dv2D1 TYR 26 HB2 0.24 0.06 0.07 -0.04 3.06 3.38 3dv2D1 TYR 26 HB3 0.26 0.16 0.21 -0.04 2.98 3.57 3dv2D1 TYR 26 HD2 -0.20 -0.04 -0.18 -0.04 7.15 6.68 3dv2D1 TYR 26 HE2 -0.45 0.04 -0.27 -0.04 6.85 6.13 3dv2D1 HIS 27 H 0.43 0.52 -0.04 -0.55 8.41 8.78 3dv2D1 HIS 27 HA -0.16 0.06 0.50 -0.75 4.63 4.28 3dv2D1 HIS 27 HB2 0.10 0.07 0.14 -0.04 3.26 3.52 3dv2D1 HIS 27 HB3 0.03 -0.03 -0.00 -0.04 3.20 3.16 3dv2D1 HIS 27 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 3dv2D1 HIS 27 HE1 0.19 -0.05 -0.01 -0.04 7.75 7.84 3dv2D1 ALA 28 H 0.11 0.54 -0.12 -0.55 8.40 8.39 3dv2D1 ALA 28 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 3dv2D1 ALA 28 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 3dv2D1 LEU 29 H -0.05 0.61 -0.11 -0.55 8.37 8.27 3dv2D1 LEU 29 HA -0.07 0.14 0.72 -0.75 4.35 4.37 3dv2D1 LEU 29 HB2 -0.18 0.03 -0.04 -0.04 1.64 1.41 3dv2D1 LEU 29 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.48 3dv2D1 LEU 29 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 3dv2D1 LEU 29 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3dv2D1 LEU 29 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 3dv2D1 ASN 30 H -0.18 0.17 -0.70 -0.55 8.53 7.28 3dv2D1 ASN 30 HA -0.43 0.08 0.39 -0.75 4.76 4.05 3dv2D1 ASN 30 HB2 -0.15 0.01 -0.15 -0.04 2.88 2.55 3dv2D1 ASN 30 HB3 -0.20 -0.06 0.15 -0.04 2.79 2.64 3dv2D1 ASN 30 HD21 -0.06 -0.06 0.01 -0.04 7.03 6.88 3dv2D1 ASN 30 HD22 -0.08 -0.04 -0.07 -0.04 7.74 7.51 3dv2D1 LEU 31 H -0.50 0.34 0.03 -0.55 8.37 7.70 3dv2D1 LEU 31 HA -0.24 0.10 0.51 -0.75 4.35 3.97 3dv2D1 LEU 31 HB2 -0.03 -0.08 -0.07 -0.04 1.64 1.42 3dv2D1 LEU 31 HB3 -0.10 0.01 0.04 -0.04 1.64 1.55 3dv2D1 LEU 31 HG -0.20 0.07 -0.20 -0.04 1.64 1.27 3dv2D1 LEU 31 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.63 3dv2D1 LEU 31 HD23 -0.37 -0.00 -0.27 -0.04 0.89 0.20 3dv2D1 GLU 32 H -0.13 0.79 0.40 -0.55 8.60 9.12 3dv2D1 GLU 32 HA -0.03 0.06 0.60 -0.75 4.29 4.17 3dv2D1 GLU 32 HB2 -0.09 0.08 0.19 -0.04 2.09 2.22 3dv2D1 GLU 32 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.87 3dv2D1 GLU 32 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 3dv2D1 GLU 32 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3dv2D1 GLU 33 H 0.00 0.27 0.24 -0.55 8.60 8.57 3dv2D1 GLU 33 HA 0.35 0.10 0.38 -0.75 4.29 4.36 3dv2D1 GLU 33 HB2 0.34 0.08 0.01 -0.04 2.09 2.47 3dv2D1 GLU 33 HB3 0.25 0.08 0.16 -0.04 1.99 2.44 3dv2D1 GLU 33 HG2 0.11 -0.06 -0.49 -0.04 2.34 1.87 3dv2D1 GLU 33 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.06 3dv2D1 VAL 34 H 0.37 0.72 0.33 -0.55 8.24 9.11 3dv2D1 VAL 34 HA -0.08 0.10 1.02 -0.75 4.13 4.41 3dv2D1 VAL 34 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 3dv2D1 VAL 34 HG13 -0.51 -0.04 -0.30 -0.04 0.97 0.07 3dv2D1 VAL 34 HG23 0.14 0.01 -0.11 -0.04 0.95 0.95 3dv2D1 TRP 35 H -0.04 0.81 0.25 -0.55 7.97 8.44 3dv2D1 TRP 35 HA 0.00 0.28 1.07 -0.75 4.62 5.22 3dv2D1 TRP 35 HB2 -0.02 -0.00 0.07 -0.04 3.23 3.24 3dv2D1 TRP 35 HB3 -0.01 -0.05 -0.15 -0.04 3.23 2.97 3dv2D1 TRP 35 HD1 0.04 0.10 -0.64 -0.04 7.22 6.68 3dv2D1 TRP 35 HE1 0.00 0.04 -0.23 -0.04 10.20 9.97 3dv2D1 TRP 35 HE3 0.04 -0.08 -0.13 -0.04 7.59 7.38 3dv2D1 TRP 35 HZ2 -0.18 0.03 -0.13 -0.04 7.44 7.11 3dv2D1 TRP 35 HZ3 -0.11 -0.02 -0.10 -0.04 7.13 6.87 3dv2D1 TRP 35 HH2 -1.23 0.05 -0.10 -0.04 7.19 5.87 3dv2D1 PHE 36 H 0.31 0.79 0.45 -0.55 8.34 9.34 3dv2D1 PHE 36 HA 0.01 0.13 0.86 -0.75 4.62 4.86 3dv2D1 PHE 36 HB2 -0.37 0.01 0.14 -0.04 3.15 2.89 3dv2D1 PHE 36 HB3 -0.86 -0.03 0.00 -0.04 3.06 2.13 3dv2D1 PHE 36 HD2 -0.17 0.09 -0.00 -0.04 7.28 7.15 3dv2D1 PHE 36 HE2 -0.45 -0.04 -0.14 -0.04 7.38 6.71 3dv2D1 PHE 36 HZ -0.82 -0.01 -0.15 -0.04 7.32 6.30 3dv2D1 LEU 37 H 0.22 0.72 0.21 -0.55 8.37 8.97 3dv2D1 LEU 37 HA 0.10 0.33 0.96 -0.75 4.35 4.98 3dv2D1 LEU 37 HB2 0.11 0.00 -0.14 -0.04 1.64 1.58 3dv2D1 LEU 37 HB3 0.10 -0.09 0.03 -0.04 1.64 1.64 3dv2D1 LEU 37 HG 0.09 0.06 -0.21 -0.04 1.64 1.54 3dv2D1 LEU 37 HD13 0.09 0.04 -0.09 -0.04 0.93 0.93 3dv2D1 LEU 37 HD23 0.15 -0.03 -0.11 -0.04 0.89 0.86 3dv2D1 PRO 38 HA 0.36 0.12 0.42 -0.51 4.44 4.83 3dv2D1 PRO 38 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.25 3dv2D1 PRO 38 HB3 0.13 0.08 -0.02 -0.04 2.02 2.17 3dv2D1 PRO 38 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.92 3dv2D1 PRO 38 HG3 -0.08 -0.01 -0.09 -0.04 2.03 1.82 3dv2D1 PRO 38 HD2 0.03 0.21 0.20 -0.04 3.68 4.07 3dv2D1 PRO 38 HD3 0.01 0.29 0.02 -0.04 3.65 3.93 3dv2D1 ASN 39 H 0.05 0.54 0.34 -0.55 8.53 8.91 3dv2D1 ASN 39 HA 0.01 0.01 0.48 -0.75 4.76 4.50 3dv2D1 ASN 39 HB2 -0.03 -0.04 -0.09 -0.04 2.88 2.67 3dv2D1 ASN 39 HB3 -0.05 0.05 0.04 -0.04 2.79 2.79 3dv2D1 ASN 39 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 3dv2D1 ASN 39 HD22 -0.07 0.00 -0.15 -0.04 7.74 7.48 3dv2D1 GLN 40 H -0.03 0.04 0.10 -0.55 8.47 8.03 3dv2D1 GLN 40 HA -0.01 0.08 0.49 -0.75 4.36 4.17 3dv2D1 GLN 40 HB2 -0.01 0.18 0.01 -0.04 2.15 2.28 3dv2D1 GLN 40 HB3 -0.03 -0.15 0.04 -0.04 2.02 1.83 3dv2D1 GLN 40 HG2 -0.01 0.33 0.02 -0.04 2.40 2.70 3dv2D1 GLN 40 HG3 -0.02 0.07 -0.11 -0.04 2.39 2.28 3dv2D1 GLN 40 HE21 -0.01 -0.09 -0.02 -0.04 6.97 6.81 3dv2D1 GLN 40 HE22 -0.01 0.38 0.04 -0.04 7.69 8.06 3dv2D1 ILE 41 H -0.02 0.12 0.10 -0.55 8.25 7.90 3dv2D1 ILE 41 HA -0.05 0.09 0.46 -0.75 4.18 3.92 3dv2D1 ILE 41 HB -0.03 -0.01 0.08 -0.04 1.89 1.89 3dv2D1 ILE 41 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.40 3dv2D1 ILE 41 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.16 3dv2D1 ILE 41 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.60 3dv2D1 ILE 41 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 3dv2D1 PRO 42 HA -0.05 0.11 0.42 -0.51 4.44 4.41 3dv2D1 PRO 42 HB2 -0.47 -0.06 0.06 -0.04 2.28 1.78 3dv2D1 PRO 42 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 3dv2D1 PRO 42 HG2 -0.11 0.01 0.08 -0.04 2.03 1.96 3dv2D1 PRO 42 HG3 -0.07 0.08 0.11 -0.04 2.03 2.10 3dv2D1 PRO 42 HD2 -0.12 0.05 0.15 -0.04 3.68 3.72 3dv2D1 PRO 42 HD3 -0.07 0.23 0.26 -0.04 3.65 4.03 3dv2D1 PRO 43 HA -0.02 0.12 0.47 -0.51 4.44 4.51 3dv2D1 PRO 43 HB2 0.06 -0.03 0.10 -0.04 2.28 2.37 3dv2D1 PRO 43 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 3dv2D1 PRO 43 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 3dv2D1 PRO 43 HG3 0.00 0.21 0.07 -0.04 2.03 2.27 3dv2D1 PRO 43 HD2 0.03 0.01 0.23 -0.04 3.68 3.91 3dv2D1 PRO 43 HD3 -0.02 0.27 0.15 -0.04 3.65 4.01 3dv2D1 HIS 44 H 0.19 0.08 -0.26 -0.55 8.41 7.88 3dv2D1 HIS 44 HA -0.01 0.15 0.49 -0.75 4.63 4.51 3dv2D1 HIS 44 HB2 -0.01 0.03 0.14 -0.04 3.26 3.38 3dv2D1 HIS 44 HB3 -0.01 -0.02 0.07 -0.04 3.20 3.19 3dv2D1 HIS 44 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.85 3dv2D1 HIS 44 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 3dv2D1 LYS 45 H -0.23 0.57 -0.57 -0.55 8.42 7.64 3dv2D1 LYS 45 HA -0.14 0.15 0.79 -0.75 4.32 4.36 3dv2D1 LYS 45 HB2 -0.22 0.20 0.01 -0.04 1.87 1.81 3dv2D1 LYS 45 HB3 -0.14 -0.09 0.05 -0.04 1.79 1.58 3dv2D1 LYS 45 HG2 -0.28 0.04 -0.09 -0.04 1.46 1.09 3dv2D1 LYS 45 HG3 -0.93 -0.10 -0.19 -0.04 1.46 0.20 3dv2D1 LYS 45 HD2 -0.19 0.01 0.02 -0.04 1.69 1.49 3dv2D1 LYS 45 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.50 3dv2D1 LYS 45 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 3dv2D1 LYS 45 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 3dv2D1 GLN 46 H -0.07 0.29 -0.10 -0.55 8.47 8.05 3dv2D1 GLN 46 HA -0.04 -0.02 0.45 -0.75 4.36 4.00 3dv2D1 GLN 46 HB2 -0.01 0.05 0.18 -0.04 2.15 2.32 3dv2D1 GLN 46 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 3dv2D1 GLN 46 HG2 -0.04 -0.02 0.25 -0.04 2.40 2.55 3dv2D1 GLN 46 HG3 -0.01 -0.03 0.11 -0.04 2.39 2.41 3dv2D1 GLN 46 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3dv2D1 GLN 46 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 3dv2D1 GLY 47 H -0.02 0.16 0.22 -0.55 8.43 8.24 3dv2D1 GLY 47 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 3dv2D1 GLY 47 HA3 -0.01 0.20 0.89 -0.51 4.01 4.57 3dv2D1 ARG 48 H -0.02 0.39 -0.20 -0.55 8.46 8.07 3dv2D1 ARG 48 HA -0.01 0.08 0.43 -0.75 4.34 4.10 3dv2D1 ARG 48 HB2 -0.02 0.05 0.05 -0.04 1.90 1.94 3dv2D1 ARG 48 HB3 -0.01 -0.12 0.12 -0.04 1.80 1.75 3dv2D1 ARG 48 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 3dv2D1 ARG 48 HG3 -0.03 0.07 -0.09 -0.04 1.67 1.58 3dv2D1 ARG 48 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 3dv2D1 ARG 48 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 3dv2D1 ASN 49 H 0.00 0.14 0.06 -0.55 8.53 8.18 3dv2D1 ASN 49 HA -0.00 0.21 0.76 -0.75 4.76 4.97 3dv2D1 ASN 49 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 3dv2D1 ASN 49 HB3 0.01 -0.00 0.24 -0.04 2.79 3.00 3dv2D1 ASN 49 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 3dv2D1 ASN 49 HD22 0.02 -0.07 0.04 -0.04 7.74 7.69 3dv2D1 ILE 50 H -0.00 0.34 -0.31 -0.55 8.25 7.72 3dv2D1 ILE 50 HA 0.04 0.15 0.91 -0.75 4.18 4.53 3dv2D1 ILE 50 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 3dv2D1 ILE 50 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 3dv2D1 ILE 50 HG13 -0.01 0.07 -0.20 -0.04 1.21 1.03 3dv2D1 ILE 50 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3dv2D1 ILE 50 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 3dv2D1 THR 51 H 0.06 0.09 0.12 -0.55 8.28 8.00 3dv2D1 THR 51 HA -0.04 0.03 0.35 -0.75 4.39 3.98 3dv2D1 THR 51 HB 0.05 0.01 0.00 -0.04 4.32 4.35 3dv2D1 THR 51 HG23 -0.07 0.02 0.01 -0.04 1.22 1.15 3dv2D1 SER 52 H -0.02 0.08 0.19 -0.55 8.46 8.17 3dv2D1 SER 52 HA -0.01 0.18 0.50 -0.75 4.49 4.40 3dv2D1 SER 52 HB2 -0.01 0.02 0.16 -0.04 3.95 4.08 3dv2D1 SER 52 HB3 -0.01 0.15 0.18 -0.04 3.93 4.20 3dv2D1 VAL 53 H -0.01 0.21 0.21 -0.55 8.24 8.09 3dv2D1 VAL 53 HA -0.01 0.16 0.42 -0.75 4.13 3.95 3dv2D1 VAL 53 HB -0.01 -0.03 0.13 -0.04 2.12 2.16 3dv2D1 VAL 53 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.89 3dv2D1 VAL 53 HG23 -0.01 0.03 0.11 -0.04 0.95 1.04 3dv2D1 GLU 54 H -0.01 0.10 -0.08 -0.55 8.60 8.06 3dv2D1 GLU 54 HA -0.03 0.12 0.37 -0.75 4.29 4.00 3dv2D1 GLU 54 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 3dv2D1 GLU 54 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.93 3dv2D1 GLU 54 HG2 -0.01 0.04 0.00 -0.04 2.34 2.34 3dv2D1 GLU 54 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 3dv2D1 SER 55 H -0.01 0.07 -0.37 -0.55 8.46 7.61 3dv2D1 SER 55 HA -0.03 0.07 0.44 -0.75 4.49 4.20 3dv2D1 SER 55 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 3dv2D1 SER 55 HB3 0.04 0.03 -0.03 -0.04 3.93 3.93 3dv2D1 ARG 56 H -0.03 0.49 -0.13 -0.55 8.46 8.24 3dv2D1 ARG 56 HA -0.03 0.02 0.42 -0.75 4.34 3.99 3dv2D1 ARG 56 HB2 -0.00 0.08 0.13 -0.04 1.90 2.07 3dv2D1 ARG 56 HB3 0.05 0.17 0.06 -0.04 1.80 2.04 3dv2D1 ARG 56 HG2 0.06 -0.12 -0.03 -0.04 1.67 1.54 3dv2D1 ARG 56 HG3 0.01 0.20 -0.04 -0.04 1.67 1.80 3dv2D1 ARG 56 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 3dv2D1 ARG 56 HD3 0.05 0.16 -0.08 -0.04 3.22 3.31 3dv2D1 LEU 57 H -0.07 0.49 -0.34 -0.55 8.37 7.91 3dv2D1 LEU 57 HA -0.12 0.01 0.38 -0.75 4.35 3.87 3dv2D1 LEU 57 HB2 -0.06 0.19 0.13 -0.04 1.64 1.86 3dv2D1 LEU 57 HB3 -0.08 0.06 0.05 -0.04 1.64 1.63 3dv2D1 LEU 57 HG -0.09 -0.04 -0.02 -0.04 1.64 1.45 3dv2D1 LEU 57 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.77 3dv2D1 LEU 57 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.74 3dv2D1 GLN 58 H -0.18 0.51 -0.08 -0.55 8.47 8.19 3dv2D1 GLN 58 HA -0.15 0.04 0.49 -0.75 4.36 3.99 3dv2D1 GLN 58 HB2 -0.11 0.04 0.11 -0.04 2.15 2.15 3dv2D1 GLN 58 HB3 -0.45 0.06 0.15 -0.04 2.02 1.74 3dv2D1 GLN 58 HG2 0.06 0.01 -0.02 -0.04 2.40 2.41 3dv2D1 GLN 58 HG3 -0.25 -0.03 -0.13 -0.04 2.39 1.93 3dv2D1 GLN 58 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 3dv2D1 GLN 58 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 3dv2D1 MET 59 H -0.37 0.67 -0.06 -0.55 8.47 8.15 3dv2D1 MET 59 HA -0.31 -0.00 0.45 -0.75 4.52 3.91 3dv2D1 MET 59 HB2 -0.17 0.20 0.19 -0.04 2.15 2.32 3dv2D1 MET 59 HB3 -0.13 -0.09 0.05 -0.04 2.03 1.82 3dv2D1 MET 59 HG2 -0.46 -0.05 0.03 -0.04 2.63 2.11 3dv2D1 MET 59 HG3 -0.61 0.18 0.04 -0.04 2.56 2.13 3dv2D1 MET 59 HE3 -0.01 0.02 -0.15 -0.04 2.10 1.92 3dv2D1 LEU 60 H -0.20 0.63 -0.14 -0.55 8.37 8.12 3dv2D1 LEU 60 HA -0.31 -0.07 0.37 -0.75 4.35 3.58 3dv2D1 LEU 60 HB2 -0.30 0.11 0.12 -0.04 1.64 1.52 3dv2D1 LEU 60 HB3 -0.26 0.14 0.10 -0.04 1.64 1.58 3dv2D1 LEU 60 HG -0.46 0.01 -0.16 -0.04 1.64 0.98 3dv2D1 LEU 60 HD13 -1.05 -0.04 -0.02 -0.04 0.93 -0.22 3dv2D1 LEU 60 HD23 -0.57 -0.00 -0.11 -0.04 0.89 0.17 3dv2D1 GLU 61 H -0.19 0.44 -0.38 -0.55 8.60 7.92 3dv2D1 GLU 61 HA -0.15 0.02 0.35 -0.75 4.29 3.75 3dv2D1 GLU 61 HB2 -0.12 0.03 0.12 -0.04 2.09 2.09 3dv2D1 GLU 61 HB3 -0.13 0.17 0.26 -0.04 1.99 2.25 3dv2D1 GLU 61 HG2 -0.07 -0.03 -0.01 -0.04 2.34 2.18 3dv2D1 GLU 61 HG3 -0.08 -0.02 -0.28 -0.04 2.34 1.93 3dv2D1 LEU 62 H -0.15 0.65 -0.09 -0.55 8.37 8.24 3dv2D1 LEU 62 HA -0.06 0.01 0.38 -0.75 4.35 3.92 3dv2D1 LEU 62 HB2 -0.12 0.10 0.11 -0.04 1.64 1.69 3dv2D1 LEU 62 HB3 -0.05 -0.17 -0.13 -0.04 1.64 1.24 3dv2D1 LEU 62 HG -0.10 0.18 0.04 -0.04 1.64 1.73 3dv2D1 LEU 62 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 3dv2D1 LEU 62 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 3dv2D1 ALA 63 H -0.15 0.66 -0.23 -0.55 8.40 8.13 3dv2D1 ALA 63 HA -0.08 -0.09 0.40 -0.75 4.34 3.82 3dv2D1 ALA 63 HB3 -0.18 -0.00 0.01 -0.04 1.41 1.21 3dv2D1 THR 64 H -0.16 0.46 -0.31 -0.55 8.28 7.72 3dv2D1 THR 64 HA 0.00 0.13 0.95 -0.75 4.39 4.72 3dv2D1 THR 64 HB 0.03 0.02 0.02 -0.04 4.32 4.34 3dv2D1 THR 64 HG23 -0.61 -0.03 -0.15 -0.04 1.22 0.39 3dv2D1 GLU 65 H -0.06 0.35 -0.08 -0.55 8.60 8.26 3dv2D1 GLU 65 HA -0.04 0.15 0.42 -0.75 4.29 4.06 3dv2D1 GLU 65 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.03 3dv2D1 GLU 65 HB3 -0.05 0.06 0.09 -0.04 1.99 2.05 3dv2D1 GLU 65 HG2 -0.04 0.20 0.15 -0.04 2.34 2.60 3dv2D1 GLU 65 HG3 -0.03 -0.07 -0.07 -0.04 2.34 2.13 3dv2D1 ALA 66 H -0.03 0.12 -0.36 -0.55 8.40 7.59 3dv2D1 ALA 66 HA -0.04 0.16 0.65 -0.75 4.34 4.36 3dv2D1 ALA 66 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 3dv2D1 GLU 67 H -0.08 0.50 -0.52 -0.55 8.60 7.94 3dv2D1 GLU 67 HA -0.31 0.09 0.97 -0.75 4.29 4.29 3dv2D1 GLU 67 HB2 -0.15 -0.04 -0.02 -0.04 2.09 1.84 3dv2D1 GLU 67 HB3 -0.42 -0.00 0.07 -0.04 1.99 1.59 3dv2D1 GLU 67 HG2 -0.45 0.03 -0.05 -0.04 2.34 1.82 3dv2D1 GLU 67 HG3 -1.03 -0.02 -0.06 -0.04 2.34 1.19 3dv2D1 GLU 68 H -0.27 0.14 0.11 -0.55 8.60 8.03 3dv2D1 GLU 68 HA -0.06 0.12 0.39 -0.75 4.29 3.99 3dv2D1 GLU 68 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 3dv2D1 GLU 68 HB3 0.02 -0.07 0.17 -0.04 1.99 2.06 3dv2D1 GLU 68 HG2 0.10 0.00 -0.05 -0.04 2.34 2.36 3dv2D1 GLU 68 HG3 0.06 0.06 -0.15 -0.04 2.34 2.26 3dv2D1 HIS 69 H -0.78 0.02 -0.05 -0.55 8.41 7.05 3dv2D1 HIS 69 HA 0.05 0.21 0.57 -0.75 4.63 4.72 3dv2D1 HIS 69 HB2 -0.13 -0.10 0.15 -0.04 3.26 3.14 3dv2D1 HIS 69 HB3 -0.02 0.18 0.13 -0.04 3.20 3.45 3dv2D1 HIS 69 HD2 -1.18 -0.01 -0.10 -0.04 6.97 5.63 3dv2D1 HIS 69 HE1 -0.17 -0.01 0.03 -0.04 7.75 7.56 3dv2D1 PHE 70 H -0.02 0.38 -0.59 -0.55 8.34 7.56 3dv2D1 PHE 70 HA 0.22 0.26 1.04 -0.75 4.62 5.38 3dv2D1 PHE 70 HB2 0.01 0.14 0.09 -0.04 3.15 3.35 3dv2D1 PHE 70 HB3 0.28 -0.05 0.02 -0.04 3.06 3.27 3dv2D1 PHE 70 HD2 0.07 0.11 -0.22 -0.04 7.28 7.20 3dv2D1 PHE 70 HE2 0.11 0.01 -0.14 -0.04 7.38 7.32 3dv2D1 PHE 70 HZ 0.14 -0.00 -0.20 -0.04 7.32 7.22 3dv2D1 SER 71 H 0.41 0.45 0.39 -0.55 8.46 9.16 3dv2D1 SER 71 HA 0.05 0.14 0.60 -0.75 4.49 4.53 3dv2D1 SER 71 HB2 -0.01 -0.03 -0.16 -0.04 3.95 3.71 3dv2D1 SER 71 HB3 -0.20 -0.04 0.03 -0.04 3.93 3.67 3dv2D1 ILE 72 H -0.12 0.23 0.16 -0.55 8.25 7.97 3dv2D1 ILE 72 HA -0.03 0.23 1.00 -0.75 4.18 4.63 3dv2D1 ILE 72 HB -0.12 -0.02 0.08 -0.04 1.89 1.79 3dv2D1 ILE 72 HG12 -0.20 0.02 -0.19 -0.04 1.49 1.08 3dv2D1 ILE 72 HG13 -0.11 -0.06 -0.16 -0.04 1.21 0.84 3dv2D1 ILE 72 HG23 -0.12 -0.00 -0.15 -0.04 0.93 0.62 3dv2D1 ILE 72 HD13 -0.16 0.01 -0.14 -0.04 0.88 0.55 3dv2D1 CYS 73 H -0.04 0.73 0.28 -0.55 8.50 8.92 3dv2D1 CYS 73 HA -0.28 0.15 0.86 -0.75 4.58 4.55 3dv2D1 CYS 73 HB2 -0.13 0.07 -0.08 -0.04 2.97 2.79 3dv2D1 CYS 73 HB3 0.09 0.02 0.04 -0.04 2.97 3.07 3dv2D1 LEU 74 H -0.10 0.24 0.06 -0.55 8.37 8.02 3dv2D1 LEU 74 HA -0.02 0.20 0.66 -0.75 4.35 4.43 3dv2D1 LEU 74 HB2 -0.04 0.04 -0.00 -0.04 1.64 1.60 3dv2D1 LEU 74 HB3 -0.03 0.00 0.06 -0.04 1.64 1.63 3dv2D1 LEU 74 HG -0.08 0.04 -0.13 -0.04 1.64 1.43 3dv2D1 LEU 74 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.81 3dv2D1 LEU 74 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.69 3dv2D1 GLU 75 H 0.00 0.11 -0.34 -0.55 8.60 7.83 3dv2D1 GLU 75 HA 0.02 0.09 0.25 -0.75 4.29 3.89 3dv2D1 GLU 75 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 3dv2D1 GLU 75 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 3dv2D1 GLU 75 HG2 0.03 0.08 -0.04 -0.04 2.34 2.37 3dv2D1 GLU 75 HG3 0.02 -0.04 -0.25 -0.04 2.34 2.03 3dv2D1 GLU 76 H 0.02 0.16 -0.25 -0.55 8.60 7.99 3dv2D1 GLU 76 HA 0.01 0.07 0.46 -0.75 4.29 4.08 3dv2D1 GLU 76 HB2 0.02 0.21 -0.01 -0.04 2.09 2.28 3dv2D1 GLU 76 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 3dv2D1 GLU 76 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 3dv2D1 GLU 76 HG3 0.03 -0.04 -0.08 -0.04 2.34 2.20 3dv2D1 LEU 77 H 0.00 0.28 -0.34 -0.55 8.37 7.76 3dv2D1 LEU 77 HA -0.00 0.15 0.58 -0.75 4.35 4.32 3dv2D1 LEU 77 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 3dv2D1 LEU 77 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 3dv2D1 LEU 77 HG -0.01 -0.07 -0.02 -0.04 1.64 1.50 3dv2D1 LEU 77 HD13 0.01 0.10 -0.42 -0.04 0.93 0.58 3dv2D1 LEU 77 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 3dv2D1 SER 78 H 0.00 0.27 -0.54 -0.55 8.46 7.64 3dv2D1 SER 78 HA -0.01 0.11 0.66 -0.75 4.49 4.50 3dv2D1 SER 78 HB2 0.00 0.15 0.05 -0.04 3.95 4.11 3dv2D1 SER 78 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.87 3dv2D1 ARG 79 H 0.00 0.27 -0.20 -0.55 8.46 7.98 3dv2D1 ARG 79 HA 0.00 0.09 0.87 -0.75 4.34 4.54 3dv2D1 ARG 79 HB2 0.01 0.08 0.06 -0.04 1.90 2.00 3dv2D1 ARG 79 HB3 0.01 -0.06 -0.03 -0.04 1.80 1.67 3dv2D1 ARG 79 HG2 0.00 0.02 -0.08 -0.04 1.67 1.57 3dv2D1 ARG 79 HG3 0.01 -0.02 -0.23 -0.04 1.67 1.38 3dv2D1 ARG 79 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 3dv2D1 ARG 79 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3dv2D1 LYS 80 H 0.00 0.10 0.10 -0.55 8.42 8.06 3dv2D1 LYS 80 HA -0.00 0.11 0.44 -0.75 4.32 4.10 3dv2D1 LYS 80 HB2 -0.00 0.00 0.03 -0.04 1.87 1.85 3dv2D1 LYS 80 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 3dv2D1 LYS 80 HG2 0.00 -0.05 0.15 -0.04 1.46 1.52 3dv2D1 LYS 80 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 3dv2D1 LYS 80 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 3dv2D1 LYS 80 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 3dv2D1 LYS 80 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 3dv2D1 LYS 80 HE3 -0.00 0.00 0.01 -0.04 2.99 2.97 3dv2D1 GLY 81 H 0.01 -0.05 -0.08 -0.55 8.43 7.75 3dv2D1 GLY 81 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 3dv2D1 GLY 81 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 3dv2D1 PRO 82 HA -0.02 0.05 0.43 -0.51 4.44 4.39 3dv2D1 PRO 82 HB2 0.11 0.02 -0.04 -0.04 2.28 2.33 3dv2D1 PRO 82 HB3 0.03 -0.01 0.14 -0.04 2.02 2.15 3dv2D1 PRO 82 HG2 0.16 0.01 0.06 -0.04 2.03 2.21 3dv2D1 PRO 82 HG3 0.10 0.03 0.07 -0.04 2.03 2.20 3dv2D1 PRO 82 HD2 0.04 0.05 0.22 -0.04 3.68 3.94 3dv2D1 PRO 82 HD3 0.04 0.12 0.20 -0.04 3.65 3.96 3dv2D1 SER 83 H -0.12 0.13 0.16 -0.55 8.46 8.08 3dv2D1 SER 83 HA 0.05 0.18 0.92 -0.75 4.49 4.88 3dv2D1 SER 83 HB2 -0.03 0.22 0.05 -0.04 3.95 4.15 3dv2D1 SER 83 HB3 -0.10 -0.07 0.12 -0.04 3.93 3.84 3dv2D1 TYR 84 H 0.14 0.25 0.16 -0.55 8.29 8.28 3dv2D1 TYR 84 HA -0.14 0.19 0.90 -0.75 4.56 4.76 3dv2D1 TYR 84 HB2 -0.11 -0.02 0.09 -0.04 3.06 2.97 3dv2D1 TYR 84 HB3 -0.08 -0.06 0.03 -0.04 2.98 2.84 3dv2D1 TYR 84 HD2 -0.28 -0.02 -0.17 -0.04 7.15 6.64 3dv2D1 TYR 84 HE2 -0.18 0.02 -0.10 -0.04 6.85 6.56 3dv2D1 THR 85 H -0.13 0.22 0.12 -0.55 8.28 7.94 3dv2D1 THR 85 HA -0.04 0.06 0.31 -0.75 4.39 3.96 3dv2D1 THR 85 HB -0.17 0.03 0.06 -0.04 4.32 4.20 3dv2D1 THR 85 HG23 -0.23 0.03 -0.13 -0.04 1.22 0.84 3dv2D1 TYR 86 H 0.32 0.10 -0.22 -0.55 8.29 7.94 3dv2D1 TYR 86 HA 0.06 0.13 0.37 -0.75 4.56 4.37 3dv2D1 TYR 86 HB2 0.16 0.17 0.02 -0.04 3.06 3.37 3dv2D1 TYR 86 HB3 0.34 -0.09 -0.01 -0.04 2.98 3.18 3dv2D1 TYR 86 HD2 0.12 -0.03 -0.15 -0.04 7.15 7.05 3dv2D1 TYR 86 HE2 0.03 0.09 -0.18 -0.04 6.85 6.75 3dv2D1 ASP 87 H 0.17 0.11 -0.19 -0.55 8.40 7.95 3dv2D1 ASP 87 HA -0.21 0.10 0.42 -0.75 4.63 4.19 3dv2D1 ASP 87 HB2 0.06 0.03 0.11 -0.04 2.71 2.87 3dv2D1 ASP 87 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 3dv2D1 THR 88 H -0.01 0.34 -0.15 -0.55 8.28 7.91 3dv2D1 THR 88 HA -0.02 0.06 0.32 -0.75 4.39 4.00 3dv2D1 THR 88 HB -0.01 0.07 0.06 -0.04 4.32 4.40 3dv2D1 THR 88 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 3dv2D1 MET 89 H -0.10 0.56 -0.12 -0.55 8.47 8.26 3dv2D1 MET 89 HA -0.20 0.01 0.36 -0.75 4.52 3.94 3dv2D1 MET 89 HB2 -0.14 0.08 0.09 -0.04 2.15 2.13 3dv2D1 MET 89 HB3 -0.14 0.08 -0.06 -0.04 2.03 1.87 3dv2D1 MET 89 HG2 -0.09 0.07 0.01 -0.04 2.63 2.58 3dv2D1 MET 89 HG3 -0.10 0.02 -0.09 -0.04 2.56 2.35 3dv2D1 MET 89 HE3 -0.52 0.03 -0.09 -0.04 2.10 1.47 3dv2D1 LEU 90 H -0.30 0.44 -0.29 -0.55 8.37 7.66 3dv2D1 LEU 90 HA -0.15 0.07 0.41 -0.75 4.35 3.92 3dv2D1 LEU 90 HB2 -0.66 0.02 0.09 -0.04 1.64 1.05 3dv2D1 LEU 90 HB3 -0.29 0.05 0.20 -0.04 1.64 1.56 3dv2D1 LEU 90 HG -0.07 0.00 -0.22 -0.04 1.64 1.31 3dv2D1 LEU 90 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3dv2D1 LEU 90 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.77 3dv2D1 GLN 91 H -0.09 0.68 -0.08 -0.55 8.47 8.43 3dv2D1 GLN 91 HA -0.01 0.00 0.40 -0.75 4.36 4.00 3dv2D1 GLN 91 HB2 -0.01 0.07 0.16 -0.04 2.15 2.33 3dv2D1 GLN 91 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3dv2D1 GLN 91 HG2 -0.04 0.43 0.06 -0.04 2.40 2.81 3dv2D1 GLN 91 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.23 3dv2D1 GLN 91 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 3dv2D1 GLN 91 HE22 -0.05 0.06 0.02 -0.04 7.69 7.68 3dv2D1 LEU 92 H -0.04 0.70 -0.05 -0.55 8.37 8.43 3dv2D1 LEU 92 HA 0.24 -0.05 0.36 -0.75 4.35 4.15 3dv2D1 LEU 92 HB2 -0.34 0.08 0.08 -0.04 1.64 1.42 3dv2D1 LEU 92 HB3 -0.22 0.01 -0.04 -0.04 1.64 1.36 3dv2D1 LEU 92 HG -0.00 0.08 -0.03 -0.04 1.64 1.65 3dv2D1 LEU 92 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.61 3dv2D1 LEU 92 HD23 0.27 -0.03 -0.05 -0.04 0.89 1.04 3dv2D1 THR 93 H -0.01 0.59 -0.32 -0.55 8.28 8.00 3dv2D1 THR 93 HA 0.27 0.10 0.35 -0.75 4.39 4.35 3dv2D1 THR 93 HB 0.02 0.20 0.21 -0.04 4.32 4.70 3dv2D1 THR 93 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 3dv2D1 LYS 94 H 0.05 0.37 -0.26 -0.55 8.42 8.03 3dv2D1 LYS 94 HA 0.04 0.06 0.48 -0.75 4.32 4.15 3dv2D1 LYS 94 HB2 0.02 0.10 0.13 -0.04 1.87 2.07 3dv2D1 LYS 94 HB3 0.01 -0.08 0.00 -0.04 1.79 1.68 3dv2D1 LYS 94 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 3dv2D1 LYS 94 HG3 0.01 0.21 0.05 -0.04 1.46 1.69 3dv2D1 LYS 94 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 3dv2D1 LYS 94 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3dv2D1 LYS 94 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3dv2D1 LYS 94 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 3dv2D1 LYS 95 H 0.07 0.38 -0.07 -0.55 8.42 8.25 3dv2D1 LYS 95 HA -0.15 0.01 0.51 -0.75 4.32 3.93 3dv2D1 LYS 95 HB2 -0.03 0.05 0.07 -0.04 1.87 1.92 3dv2D1 LYS 95 HB3 -0.56 -0.07 0.05 -0.04 1.79 1.17 3dv2D1 LYS 95 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.32 3dv2D1 LYS 95 HG3 0.02 0.19 0.03 -0.04 1.46 1.65 3dv2D1 LYS 95 HD2 0.15 -0.04 -0.06 -0.04 1.69 1.70 3dv2D1 LYS 95 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 3dv2D1 LYS 95 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3dv2D1 LYS 95 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.90 3dv2D1 TYR 96 H 0.28 0.53 -0.38 -0.55 8.29 8.18 3dv2D1 TYR 96 HA 0.11 0.11 0.81 -0.75 4.56 4.83 3dv2D1 TYR 96 HB2 0.32 0.06 0.17 -0.04 3.06 3.56 3dv2D1 TYR 96 HB3 0.12 -0.05 0.09 -0.04 2.98 3.10 3dv2D1 TYR 96 HD2 0.30 0.14 -0.01 -0.04 7.15 7.53 3dv2D1 TYR 96 HE2 0.20 -0.06 -0.06 -0.04 6.85 6.89 3dv2D1 PRO 97 HA 0.10 0.26 0.60 -0.51 4.44 4.89 3dv2D1 PRO 97 HB2 0.04 -0.06 0.06 -0.04 2.28 2.28 3dv2D1 PRO 97 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 3dv2D1 PRO 97 HG2 0.04 -0.05 0.02 -0.04 2.03 2.01 3dv2D1 PRO 97 HG3 0.02 -0.00 0.04 -0.04 2.03 2.06 3dv2D1 PRO 97 HD2 0.04 0.09 0.00 -0.04 3.68 3.77 3dv2D1 PRO 97 HD3 0.03 0.39 -0.31 -0.04 3.65 3.72 3dv2D1 ASP 98 H 0.08 0.05 -0.28 -0.55 8.40 7.70 3dv2D1 ASP 98 HA 0.02 0.12 0.67 -0.75 4.63 4.69 3dv2D1 ASP 98 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 3dv2D1 ASP 98 HB3 0.03 -0.07 0.03 -0.04 2.70 2.64 3dv2D1 VAL 99 H 0.02 0.27 -0.28 -0.55 8.24 7.70 3dv2D1 VAL 99 HA -0.19 0.22 0.90 -0.75 4.13 4.32 3dv2D1 VAL 99 HB -0.36 0.13 0.09 -0.04 2.12 1.93 3dv2D1 VAL 99 HG13 -1.20 -0.04 -0.29 -0.04 0.97 -0.59 3dv2D1 VAL 99 HG23 -0.11 -0.02 -0.11 -0.04 0.95 0.66 3dv2D1 GLN 100 H -0.23 1.20 0.40 -0.55 8.47 9.30 3dv2D1 GLN 100 HA -0.09 0.14 0.82 -0.75 4.36 4.48 3dv2D1 GLN 100 HB2 -0.04 0.00 0.00 -0.04 2.15 2.07 3dv2D1 GLN 100 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.91 3dv2D1 GLN 100 HG2 -0.09 0.01 -0.17 -0.04 2.40 2.11 3dv2D1 GLN 100 HG3 -0.06 0.03 -0.01 -0.04 2.39 2.32 3dv2D1 GLN 100 HE21 0.13 -0.03 -0.03 -0.04 6.97 7.00 3dv2D1 GLN 100 HE22 0.12 0.01 -0.07 -0.04 7.69 7.71 3dv2D1 PHE 101 H 0.03 0.26 0.10 -0.55 8.34 8.18 3dv2D1 PHE 101 HA -0.09 0.24 0.65 -0.75 4.62 4.66 3dv2D1 PHE 101 HB2 -0.06 0.08 0.13 -0.04 3.15 3.25 3dv2D1 PHE 101 HB3 -0.05 -0.11 -0.11 -0.04 3.06 2.75 3dv2D1 PHE 101 HD2 -0.16 0.07 -0.09 -0.04 7.28 7.06 3dv2D1 PHE 101 HE2 -0.34 0.08 -0.16 -0.04 7.38 6.92 3dv2D1 PHE 101 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 3dv2D1 HIS 102 H 0.16 0.62 0.37 -0.55 8.41 9.02 3dv2D1 HIS 102 HA 0.01 0.41 1.03 -0.75 4.63 5.33 3dv2D1 HIS 102 HB2 -0.06 -0.09 0.11 -0.04 3.26 3.19 3dv2D1 HIS 102 HB3 -0.01 -0.03 -0.05 -0.04 3.20 3.08 3dv2D1 HIS 102 HD2 -0.11 0.21 -0.14 -0.04 6.97 6.88 3dv2D1 HIS 102 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 3dv2D1 PHE 103 H 0.04 0.33 -0.03 -0.55 8.34 8.12 3dv2D1 PHE 103 HA 0.01 0.05 0.61 -0.75 4.62 4.53 3dv2D1 PHE 103 HB2 -0.32 0.04 -0.05 -0.04 3.15 2.78 3dv2D1 PHE 103 HB3 -0.38 -0.07 -0.01 -0.04 3.06 2.57 3dv2D1 PHE 103 HD2 0.15 0.00 -0.23 -0.04 7.28 7.16 3dv2D1 PHE 103 HE2 0.24 -0.04 -0.09 -0.04 7.38 7.45 3dv2D1 PHE 103 HZ 0.09 -0.08 -0.04 -0.04 7.32 7.24 3dv2D1 ILE 104 H -0.30 0.67 0.46 -0.55 8.25 8.53 3dv2D1 ILE 104 HA 0.13 0.26 0.96 -0.75 4.18 4.77 3dv2D1 ILE 104 HB -0.08 -0.03 0.18 -0.04 1.89 1.92 3dv2D1 ILE 104 HG12 0.04 0.03 -0.10 -0.04 1.49 1.41 3dv2D1 ILE 104 HG13 -0.02 0.13 -0.03 -0.04 1.21 1.25 3dv2D1 ILE 104 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 3dv2D1 ILE 104 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.64 3dv2D1 ILE 105 H 0.20 0.87 0.41 -0.55 8.25 9.18 3dv2D1 ILE 105 HA 0.23 0.11 0.95 -0.75 4.18 4.72 3dv2D1 ILE 105 HB 0.25 -0.11 0.03 -0.04 1.89 2.02 3dv2D1 ILE 105 HG12 0.27 0.06 -0.12 -0.04 1.49 1.65 3dv2D1 ILE 105 HG13 0.11 0.01 -0.25 -0.04 1.21 1.04 3dv2D1 ILE 105 HG23 0.69 0.00 -0.27 -0.04 0.93 1.30 3dv2D1 ILE 105 HD13 -0.20 -0.01 -0.22 -0.04 0.88 0.41 3dv2D1 GLY 106 H 0.17 0.07 0.16 -0.55 8.43 8.28 3dv2D1 GLY 106 HA2 0.11 0.14 0.57 -0.51 4.01 4.31 3dv2D1 GLY 106 HA3 0.11 -0.05 0.39 -0.51 4.01 3.96 3dv2D1 GLY 107 H 0.08 0.23 0.27 -0.55 8.43 8.47 3dv2D1 GLY 107 HA2 0.05 0.09 0.41 -0.51 4.01 4.06 3dv2D1 GLY 107 HA3 0.08 0.12 0.42 -0.51 4.01 4.11 3dv2D1 ASP 108 H 0.08 0.03 -0.11 -0.55 8.40 7.85 3dv2D1 ASP 108 HA 0.05 0.14 0.41 -0.75 4.63 4.48 3dv2D1 ASP 108 HB2 0.10 -0.11 0.12 -0.04 2.71 2.77 3dv2D1 ASP 108 HB3 0.09 0.06 -0.00 -0.04 2.70 2.80 3dv2D1 MET 109 H 0.13 0.02 -0.12 -0.55 8.47 7.95 3dv2D1 MET 109 HA 0.29 0.00 0.29 -0.75 4.52 4.35 3dv2D1 MET 109 HB2 0.23 -0.05 0.10 -0.04 2.15 2.40 3dv2D1 MET 109 HB3 0.18 0.06 0.04 -0.04 2.03 2.26 3dv2D1 MET 109 HG2 0.46 -0.01 -0.02 -0.04 2.63 3.02 3dv2D1 MET 109 HG3 0.13 0.07 -0.22 -0.04 2.56 2.50 3dv2D1 MET 109 HE3 0.30 0.00 -0.01 -0.04 2.10 2.35 3dv2D1 VAL 110 H 0.03 0.31 -0.85 -0.55 8.24 7.17 3dv2D1 VAL 110 HA -0.16 -0.01 0.27 -0.75 4.13 3.47 3dv2D1 VAL 110 HB -0.03 0.15 0.07 -0.04 2.12 2.27 3dv2D1 VAL 110 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.70 3dv2D1 VAL 110 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 3dv2D1 GLU 111 H -0.05 0.50 -0.13 -0.55 8.60 8.38 3dv2D1 GLU 111 HA -0.08 0.09 0.48 -0.75 4.29 4.03 3dv2D1 GLU 111 HB2 -0.24 -0.01 0.09 -0.04 2.09 1.89 3dv2D1 GLU 111 HB3 -0.19 -0.02 0.01 -0.04 1.99 1.75 3dv2D1 GLU 111 HG2 -0.09 -0.03 0.05 -0.04 2.34 2.23 3dv2D1 GLU 111 HG3 -0.06 0.03 0.06 -0.04 2.34 2.33 3dv2D1 TYR 112 H 0.05 0.22 -0.16 -0.55 8.29 7.84 3dv2D1 TYR 112 HA 0.04 0.08 0.48 -0.75 4.56 4.41 3dv2D1 TYR 112 HB2 0.13 0.09 0.07 -0.04 3.06 3.31 3dv2D1 TYR 112 HB3 0.22 -0.04 0.01 -0.04 2.98 3.14 3dv2D1 TYR 112 HD2 0.09 -0.01 -0.00 -0.04 7.15 7.19 3dv2D1 TYR 112 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.82 3dv2D1 LEU 113 H -0.17 0.34 -0.49 -0.55 8.37 7.51 3dv2D1 LEU 113 HA -1.24 -0.06 0.29 -0.75 4.35 2.58 3dv2D1 LEU 113 HB2 -0.44 0.21 0.12 -0.04 1.64 1.49 3dv2D1 LEU 113 HB3 -0.27 0.04 0.01 -0.04 1.64 1.38 3dv2D1 LEU 113 HG -1.07 -0.04 -0.09 -0.04 1.64 0.40 3dv2D1 LEU 113 HD13 -1.89 -0.02 -0.07 -0.04 0.93 -1.09 3dv2D1 LEU 113 HD23 -0.86 -0.00 -0.07 -0.04 0.89 -0.09 3dv2D1 PRO 114 HA 0.14 0.02 0.42 -0.51 4.44 4.51 3dv2D1 PRO 114 HB2 0.08 -0.00 0.01 -0.04 2.28 2.33 3dv2D1 PRO 114 HB3 0.15 -0.00 0.10 -0.04 2.02 2.22 3dv2D1 PRO 114 HG2 0.07 -0.01 -0.01 -0.04 2.03 2.03 3dv2D1 PRO 114 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3dv2D1 PRO 114 HD2 -0.01 0.14 -0.46 -0.04 3.68 3.31 3dv2D1 PRO 114 HD3 0.07 0.09 0.06 -0.04 3.65 3.84 3dv2D1 LYS 115 H 0.14 0.50 -0.47 -0.55 8.42 8.03 3dv2D1 LYS 115 HA 0.15 0.09 0.63 -0.75 4.32 4.43 3dv2D1 LYS 115 HB2 0.28 0.19 0.13 -0.04 1.87 2.43 3dv2D1 LYS 115 HB3 0.20 -0.09 0.18 -0.04 1.79 2.03 3dv2D1 LYS 115 HG2 0.12 -0.01 -0.00 -0.04 1.46 1.53 3dv2D1 LYS 115 HG3 0.14 -0.00 -0.05 -0.04 1.46 1.51 3dv2D1 LYS 115 HD2 0.30 -0.00 0.02 -0.04 1.69 1.96 3dv2D1 LYS 115 HD3 0.18 -0.04 0.03 -0.04 1.68 1.81 3dv2D1 LYS 115 HE2 0.13 -0.02 -0.00 -0.04 2.99 3.05 3dv2D1 LYS 115 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.03 3dv2D1 TRP 116 H 0.27 0.55 -0.35 -0.55 7.97 7.89 3dv2D1 TRP 116 HA 0.07 0.03 0.67 -0.75 4.62 4.64 3dv2D1 TRP 116 HB2 -0.01 0.21 0.14 -0.04 3.23 3.53 3dv2D1 TRP 116 HB3 0.06 -0.06 -0.07 -0.04 3.23 3.12 3dv2D1 TRP 116 HD1 0.04 0.06 -0.32 -0.04 7.22 6.96 3dv2D1 TRP 116 HE1 0.04 -0.04 -0.15 -0.04 10.20 10.00 3dv2D1 TRP 116 HE3 0.05 0.00 -0.07 -0.04 7.59 7.53 3dv2D1 TRP 116 HZ2 0.11 -0.05 -0.07 -0.04 7.44 7.39 3dv2D1 TRP 116 HZ3 -0.31 0.02 -0.09 -0.04 7.13 6.71 3dv2D1 TRP 116 HH2 0.24 0.00 -0.08 -0.04 7.19 7.30 3dv2D1 TYR 117 H 0.30 0.10 0.17 -0.55 8.29 8.31 3dv2D1 TYR 117 HA 0.11 0.05 0.40 -0.75 4.56 4.37 3dv2D1 TYR 117 HB2 0.20 0.09 0.14 -0.04 3.06 3.45 3dv2D1 TYR 117 HB3 0.25 -0.10 0.18 -0.04 2.98 3.28 3dv2D1 TYR 117 HD2 0.11 -0.07 -0.06 -0.04 7.15 7.10 3dv2D1 TYR 117 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.76 3dv2D1 ASN 118 H -0.34 0.18 0.22 -0.55 8.53 8.05 3dv2D1 ASN 118 HA -0.38 0.03 0.37 -0.75 4.76 4.03 3dv2D1 ASN 118 HB2 -1.35 -0.05 -0.33 -0.04 2.88 1.11 3dv2D1 ASN 118 HB3 -0.56 0.05 0.14 -0.04 2.79 2.38 3dv2D1 ASN 118 HD21 -0.89 0.07 -0.00 -0.04 7.03 6.17 3dv2D1 ASN 118 HD22 -2.71 0.00 -0.03 -0.04 7.74 4.97 3dv2D1 ILE 119 H 0.01 0.48 -0.19 -0.55 8.25 8.00 3dv2D1 ILE 119 HA 0.11 0.02 0.20 -0.75 4.18 3.77 3dv2D1 ILE 119 HB 0.09 0.14 0.08 -0.04 1.89 2.15 3dv2D1 ILE 119 HG12 -0.32 -0.02 -0.41 -0.04 1.49 0.69 3dv2D1 ILE 119 HG13 -0.22 -0.06 -0.05 -0.04 1.21 0.84 3dv2D1 ILE 119 HG23 0.02 -0.00 0.10 -0.04 0.93 1.00 3dv2D1 ILE 119 HD13 -0.58 0.13 -0.23 -0.04 0.88 0.17 3dv2D1 GLU 120 H -0.05 0.09 -0.17 -0.55 8.60 7.92 3dv2D1 GLU 120 HA -0.01 0.11 0.38 -0.75 4.29 4.01 3dv2D1 GLU 120 HB2 -0.06 -0.06 0.05 -0.04 2.09 1.98 3dv2D1 GLU 120 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 3dv2D1 GLU 120 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.30 3dv2D1 GLU 120 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 3dv2D1 ALA 121 H -0.12 0.07 -0.19 -0.55 8.40 7.61 3dv2D1 ALA 121 HA -0.00 0.09 0.42 -0.75 4.34 4.09 3dv2D1 ALA 121 HB3 -0.28 0.02 0.08 -0.04 1.41 1.19 3dv2D1 LEU 122 H 0.06 0.44 -0.14 -0.55 8.37 8.18 3dv2D1 LEU 122 HA 0.29 0.04 0.46 -0.75 4.35 4.39 3dv2D1 LEU 122 HB2 0.35 -0.09 -0.01 -0.04 1.64 1.86 3dv2D1 LEU 122 HB3 0.21 0.10 0.06 -0.04 1.64 1.96 3dv2D1 LEU 122 HG 0.08 0.08 -0.29 -0.04 1.64 1.46 3dv2D1 LEU 122 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3dv2D1 LEU 122 HD23 0.37 -0.04 -0.16 -0.04 0.89 1.02 3dv2D1 LEU 123 H 0.06 0.51 -0.24 -0.55 8.37 8.16 3dv2D1 LEU 123 HA 0.12 0.06 0.42 -0.75 4.35 4.19 3dv2D1 LEU 123 HB2 -0.02 0.10 0.20 -0.04 1.64 1.88 3dv2D1 LEU 123 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 3dv2D1 LEU 123 HG -0.05 -0.08 0.03 -0.04 1.64 1.51 3dv2D1 LEU 123 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 3dv2D1 LEU 123 HD23 0.10 0.04 0.15 -0.04 0.89 1.14 3dv2D1 ASP 124 H 0.06 0.25 -0.54 -0.55 8.40 7.62 3dv2D1 ASP 124 HA 0.03 0.11 0.61 -0.75 4.63 4.63 3dv2D1 ASP 124 HB2 0.07 0.15 0.11 -0.04 2.71 2.99 3dv2D1 ASP 124 HB3 0.04 -0.04 0.07 -0.04 2.70 2.74 3dv2D1 LEU 125 H 0.05 0.27 -0.23 -0.55 8.37 7.92 3dv2D1 LEU 125 HA 0.03 0.16 0.74 -0.75 4.35 4.53 3dv2D1 LEU 125 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 3dv2D1 LEU 125 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.56 3dv2D1 LEU 125 HG 0.11 0.08 -0.01 -0.04 1.64 1.79 3dv2D1 LEU 125 HD13 -0.11 -0.06 -0.09 -0.04 0.93 0.63 3dv2D1 LEU 125 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3dv2D1 VAL 126 H -0.05 0.33 -0.04 -0.55 8.24 7.93 3dv2D1 VAL 126 HA -0.04 0.26 0.89 -0.75 4.13 4.48 3dv2D1 VAL 126 HB -0.12 -0.04 -0.11 -0.04 2.12 1.81 3dv2D1 VAL 126 HG13 -0.04 -0.02 -0.30 -0.04 0.97 0.56 3dv2D1 VAL 126 HG23 -0.56 0.00 -0.21 -0.04 0.95 0.14 3dv2D1 THR 127 H -0.20 0.59 0.26 -0.55 8.28 8.39 3dv2D1 THR 127 HA -0.06 0.15 0.82 -0.75 4.39 4.55 3dv2D1 THR 127 HB -0.64 0.03 0.22 -0.04 4.32 3.89 3dv2D1 THR 127 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 3dv2D1 PHE 128 H 0.18 0.22 0.17 -0.55 8.34 8.36 3dv2D1 PHE 128 HA 0.12 0.14 0.61 -0.75 4.62 4.74 3dv2D1 PHE 128 HB2 -0.03 0.04 0.06 -0.04 3.15 3.18 3dv2D1 PHE 128 HB3 0.00 -0.04 -0.09 -0.04 3.06 2.89 3dv2D1 PHE 128 HD2 -0.01 0.07 -0.05 -0.04 7.28 7.25 3dv2D1 PHE 128 HE2 -0.23 -0.03 -0.13 -0.04 7.38 6.94 3dv2D1 PHE 128 HZ -0.17 -0.07 -0.12 -0.04 7.32 6.91 3dv2D1 VAL 129 H 0.30 0.57 0.33 -0.55 8.24 8.88 3dv2D1 VAL 129 HA 0.13 0.30 0.88 -0.75 4.13 4.69 3dv2D1 VAL 129 HB 0.12 -0.10 -0.01 -0.04 2.12 2.09 3dv2D1 VAL 129 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.75 3dv2D1 VAL 129 HG23 0.17 0.02 -0.30 -0.04 0.95 0.80 3dv2D1 GLY 130 H 0.08 0.60 0.15 -0.55 8.43 8.71 3dv2D1 GLY 130 HA2 0.10 0.30 0.87 -0.51 4.01 4.77 3dv2D1 GLY 130 HA3 0.05 -0.04 0.21 -0.51 4.01 3.73 3dv2D1 VAL 131 H 0.08 0.34 0.25 -0.55 8.24 8.37 3dv2D1 VAL 131 HA 0.07 0.31 0.79 -0.75 4.13 4.55 3dv2D1 VAL 131 HB 0.09 -0.25 0.18 -0.04 2.12 2.10 3dv2D1 VAL 131 HG13 0.09 0.01 -0.11 -0.04 0.97 0.92 3dv2D1 VAL 131 HG23 0.09 0.05 -0.08 -0.04 0.95 0.97 3dv2D1 ALA 132 H 0.05 0.69 0.32 -0.55 8.40 8.92 3dv2D1 ALA 132 HA 0.07 0.05 0.98 -0.75 4.34 4.69 3dv2D1 ALA 132 HB3 0.01 0.08 -0.02 -0.04 1.41 1.44 3dv2D1 ARG 133 H 0.11 0.11 0.18 -0.55 8.46 8.32 3dv2D1 ARG 133 HA 0.07 0.23 0.65 -0.75 4.34 4.53 3dv2D1 ARG 133 HB2 0.07 0.08 0.09 -0.04 1.90 2.10 3dv2D1 ARG 133 HB3 0.08 -0.07 0.16 -0.04 1.80 1.93 3dv2D1 ARG 133 HG2 0.16 -0.05 0.15 -0.04 1.67 1.88 3dv2D1 ARG 133 HG3 0.18 0.03 0.08 -0.04 1.67 1.93 3dv2D1 ARG 133 HD2 0.06 -0.00 0.03 -0.04 3.22 3.26 3dv2D1 ARG 133 HD3 0.07 0.06 0.01 -0.04 3.22 3.31 3dv2D1 PRO 134 HA 0.04 0.01 0.37 -0.51 4.44 4.35 3dv2D1 PRO 134 HB2 0.03 0.05 -0.02 -0.04 2.28 2.29 3dv2D1 PRO 134 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 3dv2D1 PRO 134 HG2 0.04 0.02 0.11 -0.04 2.03 2.15 3dv2D1 PRO 134 HG3 0.03 0.05 0.04 -0.04 2.03 2.10 3dv2D1 PRO 134 HD2 0.05 -0.01 0.23 -0.04 3.68 3.91 3dv2D1 PRO 134 HD3 0.05 0.16 -0.01 -0.04 3.65 3.80 3dv2D1 GLY 135 H 0.03 0.15 0.01 -0.55 8.43 8.08 3dv2D1 GLY 135 HA2 0.04 -0.00 0.36 -0.51 4.01 3.89 3dv2D1 GLY 135 HA3 0.06 0.17 0.77 -0.51 4.01 4.50 3dv2D1 TYR 136 H 0.16 0.26 -0.41 -0.55 8.29 7.75 3dv2D1 TYR 136 HA 0.01 0.11 0.71 -0.75 4.56 4.64 3dv2D1 TYR 136 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 3dv2D1 TYR 136 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 3dv2D1 TYR 136 HD2 0.00 -0.06 -0.04 -0.04 7.15 7.02 3dv2D1 TYR 136 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 3dv2D1 LYS 137 H -0.26 0.21 0.16 -0.55 8.42 7.98 3dv2D1 LYS 137 HA -0.15 0.08 0.70 -0.75 4.32 4.19 3dv2D1 LYS 137 HB2 -0.13 0.02 0.05 -0.04 1.87 1.77 3dv2D1 LYS 137 HB3 -0.10 0.06 0.03 -0.04 1.79 1.74 3dv2D1 LYS 137 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.22 3dv2D1 LYS 137 HG3 -0.05 -0.00 -0.25 -0.04 1.46 1.12 3dv2D1 LYS 137 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 3dv2D1 LYS 137 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 3dv2D1 LYS 137 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 3dv2D1 LYS 137 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 3dv2D1 LEU 138 H -0.13 0.09 0.08 -0.55 8.37 7.86 3dv2D1 LEU 138 HA -0.23 0.06 0.45 -0.75 4.35 3.88 3dv2D1 LEU 138 HB2 -0.06 0.04 -0.04 -0.04 1.64 1.54 3dv2D1 LEU 138 HB3 -0.05 0.02 -0.00 -0.04 1.64 1.56 3dv2D1 LEU 138 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 3dv2D1 LEU 138 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3dv2D1 LEU 138 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 3dv2D1 ARG 139 H -0.09 0.15 0.10 -0.55 8.46 8.08 3dv2D1 ARG 139 HA -0.07 0.21 0.95 -0.75 4.34 4.67 3dv2D1 ARG 139 HB2 -0.05 -0.05 0.16 -0.04 1.90 1.93 3dv2D1 ARG 139 HB3 -0.05 0.01 -0.00 -0.04 1.80 1.71 3dv2D1 ARG 139 HG2 -0.07 0.04 -0.09 -0.04 1.67 1.51 3dv2D1 ARG 139 HG3 -0.15 0.08 -0.34 -0.04 1.67 1.22 3dv2D1 ARG 139 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 3dv2D1 ARG 139 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3dv2D1 THR 140 H -0.06 0.38 0.13 -0.55 8.28 8.18 3dv2D1 THR 140 HA -0.10 0.17 0.75 -0.75 4.39 4.46 3dv2D1 THR 140 HB -0.06 0.02 -0.17 -0.04 4.32 4.08 3dv2D1 THR 140 HG23 -0.02 0.07 -0.08 -0.04 1.22 1.15 3dv2D1 PRO 141 HA -0.10 0.11 0.49 -0.51 4.44 4.43 3dv2D1 PRO 141 HB2 -0.23 0.03 0.05 -0.04 2.28 2.09 3dv2D1 PRO 141 HB3 -0.16 0.01 0.09 -0.04 2.02 1.91 3dv2D1 PRO 141 HG2 -0.79 0.04 0.00 -0.04 2.03 1.24 3dv2D1 PRO 141 HG3 -0.35 0.03 0.06 -0.04 2.03 1.73 3dv2D1 PRO 141 HD2 -0.28 0.10 0.24 -0.04 3.68 3.70 3dv2D1 PRO 141 HD3 -0.18 0.13 0.15 -0.04 3.65 3.72 3dv2D1 TYR 142 H -0.16 -0.01 -0.32 -0.55 8.29 7.24 3dv2D1 TYR 142 HA -0.05 0.15 0.53 -0.75 4.56 4.44 3dv2D1 TYR 142 HB2 -0.15 -0.06 -0.03 -0.04 3.06 2.78 3dv2D1 TYR 142 HB3 -0.11 0.08 -0.12 -0.04 2.98 2.79 3dv2D1 TYR 142 HD2 -0.13 0.06 -0.04 -0.04 7.15 7.00 3dv2D1 TYR 142 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.62 3dv2D1 PRO 143 HA 0.04 0.08 0.47 -0.51 4.44 4.52 3dv2D1 PRO 143 HB2 0.05 0.02 0.11 -0.04 2.28 2.42 3dv2D1 PRO 143 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 3dv2D1 PRO 143 HG2 0.08 0.04 0.21 -0.04 2.03 2.33 3dv2D1 PRO 143 HG3 0.07 0.04 0.13 -0.04 2.03 2.22 3dv2D1 PRO 143 HD2 0.19 0.02 0.19 -0.04 3.68 4.04 3dv2D1 PRO 143 HD3 0.11 0.19 0.24 -0.04 3.65 4.15 3dv2D1 ILE 144 H 0.04 0.31 0.20 -0.55 8.25 8.25 3dv2D1 ILE 144 HA 0.10 0.25 1.04 -0.75 4.18 4.82 3dv2D1 ILE 144 HB 0.11 -0.01 -0.24 -0.04 1.89 1.70 3dv2D1 ILE 144 HG12 0.01 0.10 -0.02 -0.04 1.49 1.54 3dv2D1 ILE 144 HG13 0.03 0.00 -0.28 -0.04 1.21 0.92 3dv2D1 ILE 144 HG23 -0.00 0.01 -0.41 -0.04 0.93 0.49 3dv2D1 ILE 144 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.61 3dv2D1 THR 145 H 0.09 0.48 0.20 -0.55 8.28 8.50 3dv2D1 THR 145 HA 0.04 0.02 0.51 -0.75 4.39 4.22 3dv2D1 THR 145 HB 0.11 0.04 0.13 -0.04 4.32 4.56 3dv2D1 THR 145 HG23 0.06 0.00 -0.13 -0.04 1.22 1.11 3dv2D1 THR 146 H 0.03 0.14 0.22 -0.55 8.28 8.12 3dv2D1 THR 146 HA 0.04 0.26 0.98 -0.75 4.39 4.91 3dv2D1 THR 146 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 3dv2D1 THR 146 HG23 0.00 -0.03 -0.16 -0.04 1.22 1.00 3dv2D1 VAL 147 H 0.04 0.51 0.24 -0.55 8.24 8.49 3dv2D1 VAL 147 HA 0.04 0.14 0.80 -0.75 4.13 4.35 3dv2D1 VAL 147 HB 0.06 -0.04 -0.00 -0.04 2.12 2.10 3dv2D1 VAL 147 HG13 0.06 -0.00 -0.28 -0.04 0.97 0.71 3dv2D1 VAL 147 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 3dv2D1 GLU 148 H 0.03 0.17 0.07 -0.55 8.60 8.32 3dv2D1 GLU 148 HA 0.04 0.36 0.67 -0.75 4.29 4.61 3dv2D1 GLU 148 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 3dv2D1 GLU 148 HB3 0.03 -0.03 -0.09 -0.04 1.99 1.86 3dv2D1 GLU 148 HG2 0.02 0.04 -0.24 -0.04 2.34 2.12 3dv2D1 GLU 148 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 3dv2D1 ILE 149 H 0.06 0.63 0.30 -0.55 8.25 8.69 3dv2D1 ILE 149 HA 0.06 0.19 0.82 -0.75 4.18 4.50 3dv2D1 ILE 149 HB 0.09 -0.09 -0.06 -0.04 1.89 1.78 3dv2D1 ILE 149 HG12 0.08 0.07 -0.21 -0.04 1.49 1.38 3dv2D1 ILE 149 HG13 0.07 0.01 -0.73 -0.04 1.21 0.52 3dv2D1 ILE 149 HG23 0.10 0.04 -0.17 -0.04 0.93 0.86 3dv2D1 ILE 149 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 3dv2D1 PRO 150 HA 0.04 -0.02 0.49 -0.51 4.44 4.44 3dv2D1 PRO 150 HB2 0.01 0.04 0.07 -0.04 2.28 2.35 3dv2D1 PRO 150 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3dv2D1 PRO 150 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 3dv2D1 PRO 150 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 3dv2D1 PRO 150 HD2 0.05 0.08 0.15 -0.04 3.68 3.92 3dv2D1 PRO 150 HD3 0.04 0.18 0.20 -0.04 3.65 4.03 3dv2D1 GLU 151 H 0.06 0.05 0.25 -0.55 8.60 8.41 3dv2D1 GLU 151 HA 0.11 0.02 0.34 -0.75 4.29 4.00 3dv2D1 GLU 151 HB2 0.07 0.03 0.18 -0.04 2.09 2.33 3dv2D1 GLU 151 HB3 0.07 0.01 0.11 -0.04 1.99 2.14 3dv2D1 GLU 151 HG2 0.06 0.03 0.02 -0.04 2.34 2.40 3dv2D1 GLU 151 HG3 0.09 -0.11 -0.11 -0.04 2.34 2.17 3dv2D1 PHE 152 H 0.18 0.11 -0.04 -0.55 8.34 8.04 3dv2D1 PHE 152 HA 0.02 0.13 0.55 -0.75 4.62 4.56 3dv2D1 PHE 152 HB2 0.04 0.21 -0.15 -0.04 3.15 3.21 3dv2D1 PHE 152 HB3 0.05 -0.07 0.17 -0.04 3.06 3.18 3dv2D1 PHE 152 HD2 0.06 0.00 -0.08 -0.04 7.28 7.22 3dv2D1 PHE 152 HE2 0.14 -0.04 -0.09 -0.04 7.38 7.35 3dv2D1 PHE 152 HZ 0.14 0.20 0.09 -0.04 7.32 7.72 3dv2D1 ALA 153 H 0.13 0.20 -0.01 -0.55 8.40 8.17 3dv2D1 ALA 153 HA -0.04 0.05 0.45 -0.75 4.34 4.04 3dv2D1 ALA 153 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 3dv2D1 VAL 154 H -0.35 0.60 0.43 -0.55 8.24 8.37 3dv2D1 VAL 154 HA -0.31 0.17 0.94 -0.75 4.13 4.18 3dv2D1 VAL 154 HB -0.78 0.05 -0.12 -0.04 2.12 1.22 3dv2D1 VAL 154 HG13 -1.03 0.04 0.08 -0.04 0.97 0.01 3dv2D1 VAL 154 HG23 -0.48 0.03 -0.01 -0.04 0.95 0.45 3dv2D1 SER 155 H -0.27 0.22 0.20 -0.55 8.46 8.07 3dv2D1 SER 155 HA -0.20 0.22 0.82 -0.75 4.49 4.57 3dv2D1 SER 155 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 3dv2D1 SER 155 HB3 -0.08 0.13 -0.11 -0.04 3.93 3.83 3dv2D1 SER 156 H 0.12 0.16 0.15 -0.55 8.46 8.34 3dv2D1 SER 156 HA 0.11 0.21 0.37 -0.75 4.49 4.43 3dv2D1 SER 156 HB2 0.05 -0.07 0.07 -0.04 3.95 3.95 3dv2D1 SER 156 HB3 0.05 0.32 -0.37 -0.04 3.93 3.89 3dv2D1 SER 157 H -0.01 0.03 -0.09 -0.55 8.46 7.85 3dv2D1 SER 157 HA -0.04 0.15 0.38 -0.75 4.49 4.23 3dv2D1 SER 157 HB2 -0.01 0.03 0.09 -0.04 3.95 4.03 3dv2D1 SER 157 HB3 -0.02 -0.08 0.06 -0.04 3.93 3.84 3dv2D1 LEU 158 H -0.06 -0.02 -0.30 -0.55 8.37 7.43 3dv2D1 LEU 158 HA -0.05 0.09 0.41 -0.75 4.35 4.04 3dv2D1 LEU 158 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.61 3dv2D1 LEU 158 HB3 -0.13 0.02 0.21 -0.04 1.64 1.70 3dv2D1 LEU 158 HG -0.09 0.05 -0.24 -0.04 1.64 1.32 3dv2D1 LEU 158 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 3dv2D1 LEU 158 HD23 -0.12 0.02 0.07 -0.04 0.89 0.83 3dv2D1 LEU 159 H -0.09 0.44 -0.05 -0.55 8.37 8.12 3dv2D1 LEU 159 HA -0.10 0.02 0.36 -0.75 4.35 3.88 3dv2D1 LEU 159 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 3dv2D1 LEU 159 HB3 0.09 -0.00 0.01 -0.04 1.64 1.70 3dv2D1 LEU 159 HG -0.12 0.03 0.05 -0.04 1.64 1.56 3dv2D1 LEU 159 HD13 0.08 -0.00 -0.18 -0.04 0.93 0.79 3dv2D1 LEU 159 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 3dv2D1 ARG 160 H -0.12 0.63 -0.13 -0.55 8.46 8.28 3dv2D1 ARG 160 HA -0.42 0.01 0.40 -0.75 4.34 3.58 3dv2D1 ARG 160 HB2 -0.11 0.01 0.22 -0.04 1.90 1.98 3dv2D1 ARG 160 HB3 -0.10 -0.03 0.00 -0.04 1.80 1.63 3dv2D1 ARG 160 HG2 -0.89 -0.07 0.05 -0.04 1.67 0.72 3dv2D1 ARG 160 HG3 -0.27 0.23 0.14 -0.04 1.67 1.73 3dv2D1 ARG 160 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 3dv2D1 ARG 160 HD3 0.06 -0.03 0.05 -0.04 3.22 3.26 3dv2D1 GLU 161 H -0.06 0.60 -0.01 -0.55 8.60 8.59 3dv2D1 GLU 161 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 3dv2D1 GLU 161 HB2 -0.04 0.13 0.21 -0.04 2.09 2.35 3dv2D1 GLU 161 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 3dv2D1 GLU 161 HG2 -0.03 0.05 0.13 -0.04 2.34 2.45 3dv2D1 GLU 161 HG3 -0.02 -0.11 -0.02 -0.04 2.34 2.15 3dv2D1 ARG 162 H -0.07 0.55 -0.17 -0.55 8.46 8.22 3dv2D1 ARG 162 HA -0.06 -0.02 0.40 -0.75 4.34 3.91 3dv2D1 ARG 162 HB2 -0.21 0.07 0.09 -0.04 1.90 1.81 3dv2D1 ARG 162 HB3 -0.19 0.08 -0.15 -0.04 1.80 1.50 3dv2D1 ARG 162 HG2 -0.07 -0.07 -0.02 -0.04 1.67 1.47 3dv2D1 ARG 162 HG3 -0.08 0.12 -0.02 -0.04 1.67 1.65 3dv2D1 ARG 162 HD2 -0.11 -0.09 -0.08 -0.04 3.22 2.90 3dv2D1 ARG 162 HD3 -0.12 0.26 -0.07 -0.04 3.22 3.25 3dv2D1 TYR 163 H -0.00 0.57 -0.02 -0.55 8.29 8.29 3dv2D1 TYR 163 HA 0.03 0.02 0.45 -0.75 4.56 4.30 3dv2D1 TYR 163 HB2 0.00 0.06 0.18 -0.04 3.06 3.26 3dv2D1 TYR 163 HB3 0.15 0.19 0.03 -0.04 2.98 3.30 3dv2D1 TYR 163 HD2 -0.02 0.08 -0.04 -0.04 7.15 7.12 3dv2D1 TYR 163 HE2 0.05 -0.07 -0.07 -0.04 6.85 6.72 3dv2D1 LYS 164 H 0.11 0.46 -0.19 -0.55 8.42 8.24 3dv2D1 LYS 164 HA 0.11 0.09 0.35 -0.75 4.32 4.12 3dv2D1 LYS 164 HB2 0.04 0.11 0.12 -0.04 1.87 2.10 3dv2D1 LYS 164 HB3 0.05 -0.11 -0.05 -0.04 1.79 1.64 3dv2D1 LYS 164 HG2 0.12 -0.03 -0.15 -0.04 1.46 1.35 3dv2D1 LYS 164 HG3 0.06 0.28 -0.02 -0.04 1.46 1.74 3dv2D1 LYS 164 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.60 3dv2D1 LYS 164 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.58 3dv2D1 LYS 164 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.95 3dv2D1 LYS 164 HE3 0.09 -0.02 -0.05 -0.04 2.99 2.97 3dv2D1 GLU 165 H 0.03 0.40 -0.14 -0.55 8.60 8.34 3dv2D1 GLU 165 HA 0.02 0.04 0.51 -0.75 4.29 4.10 3dv2D1 GLU 165 HB2 -0.01 0.02 0.04 -0.04 2.09 2.11 3dv2D1 GLU 165 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 3dv2D1 GLU 165 HG2 0.01 0.34 0.12 -0.04 2.34 2.77 3dv2D1 GLU 165 HG3 -0.00 -0.09 0.02 -0.04 2.34 2.22 3dv2D1 LYS 166 H 0.05 0.35 -0.82 -0.55 8.42 7.45 3dv2D1 LYS 166 HA 0.06 0.08 0.32 -0.75 4.32 4.02 3dv2D1 LYS 166 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 3dv2D1 LYS 166 HB3 0.03 -0.11 0.16 -0.04 1.79 1.83 3dv2D1 LYS 166 HG2 0.06 0.05 0.01 -0.04 1.46 1.54 3dv2D1 LYS 166 HG3 0.04 0.09 -0.37 -0.04 1.46 1.18 3dv2D1 LYS 166 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 3dv2D1 LYS 166 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 3dv2D1 LYS 166 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 3dv2D1 LYS 166 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 3dv2D1 LYS 167 H -0.05 0.75 -0.04 -0.55 8.42 8.53 3dv2D1 LYS 167 HA -0.03 0.09 0.73 -0.75 4.32 4.35 3dv2D1 LYS 167 HB2 -0.03 0.03 -0.03 -0.04 1.87 1.79 3dv2D1 LYS 167 HB3 -0.08 -0.05 0.03 -0.04 1.79 1.64 3dv2D1 LYS 167 HG2 -0.05 0.09 -0.01 -0.04 1.46 1.45 3dv2D1 LYS 167 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 3dv2D1 LYS 167 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3dv2D1 LYS 167 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 3dv2D1 LYS 167 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 3dv2D1 LYS 167 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 3dv2D1 THR 168 H -0.05 0.08 0.12 -0.55 8.28 7.89 3dv2D1 THR 168 HA -0.09 0.06 0.36 -0.75 4.39 3.97 3dv2D1 THR 168 HB -0.03 0.07 0.13 -0.04 4.32 4.45 3dv2D1 THR 168 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 3dv2D1 CYS 169 H -0.11 0.07 0.15 -0.55 8.50 8.05 3dv2D1 CYS 169 HA -0.10 0.22 0.70 -0.75 4.58 4.65 3dv2D1 CYS 169 HB2 -0.22 -0.01 -0.00 -0.04 2.97 2.70 3dv2D1 CYS 169 HB3 -0.11 -0.10 0.11 -0.04 2.97 2.83 3dv2D1 LYS 170 H -0.06 0.05 0.05 -0.55 8.42 7.90 3dv2D1 LYS 170 HA -0.14 0.01 0.43 -0.75 4.32 3.87 3dv2D1 LYS 170 HB2 -0.13 -0.02 0.14 -0.04 1.87 1.82 3dv2D1 LYS 170 HB3 -0.16 0.06 0.03 -0.04 1.79 1.68 3dv2D1 LYS 170 HG2 -1.26 0.01 -0.01 -0.04 1.46 0.16 3dv2D1 LYS 170 HG3 -0.34 -0.01 0.07 -0.04 1.46 1.14 3dv2D1 LYS 170 HD2 -0.14 0.01 0.02 -0.04 1.69 1.54 3dv2D1 LYS 170 HD3 -0.18 0.02 -0.02 -0.04 1.68 1.46 3dv2D1 LYS 170 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 3dv2D1 LYS 170 HE3 -0.38 0.00 -0.01 -0.04 2.99 2.56 3dv2D1 TYR 171 H -0.14 0.12 0.19 -0.55 8.29 7.91 3dv2D1 TYR 171 HA 0.23 -0.00 0.33 -0.75 4.56 4.36 3dv2D1 TYR 171 HB2 0.10 0.25 0.04 -0.04 3.06 3.41 3dv2D1 TYR 171 HB3 0.08 -0.01 0.15 -0.04 2.98 3.16 3dv2D1 TYR 171 HD2 0.05 0.05 -0.10 -0.04 7.15 7.12 3dv2D1 TYR 171 HE2 0.03 0.02 -0.03 -0.04 6.85 6.82 3dv2D1 LEU 172 H 0.17 0.38 -0.35 -0.55 8.37 8.03 3dv2D1 LEU 172 HA 0.41 0.18 0.90 -0.75 4.35 5.09 3dv2D1 LEU 172 HB2 0.04 0.17 0.03 -0.04 1.64 1.85 3dv2D1 LEU 172 HB3 -0.02 -0.13 0.05 -0.04 1.64 1.50 3dv2D1 LEU 172 HG 0.13 0.21 -0.34 -0.04 1.64 1.60 3dv2D1 LEU 172 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 3dv2D1 LEU 172 HD23 0.20 0.00 -0.13 -0.04 0.89 0.93 3dv2D1 LEU 173 H 0.13 0.23 0.10 -0.55 8.37 8.28 3dv2D1 LEU 173 HA -0.34 -0.14 0.60 -0.75 4.35 3.71 3dv2D1 LEU 173 HB2 -0.03 0.17 0.19 -0.04 1.64 1.92 3dv2D1 LEU 173 HB3 0.07 0.02 -0.11 -0.04 1.64 1.58 3dv2D1 LEU 173 HG 0.06 0.04 -0.24 -0.04 1.64 1.46 3dv2D1 LEU 173 HD13 0.18 0.03 -0.13 -0.04 0.93 0.98 3dv2D1 LEU 173 HD23 0.10 -0.04 -0.06 -0.04 0.89 0.85 3dv2D1 PRO 174 HA -0.05 0.07 0.45 -0.51 4.44 4.39 3dv2D1 PRO 174 HB2 -0.08 -0.12 -0.01 -0.04 2.28 2.03 3dv2D1 PRO 174 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 3dv2D1 PRO 174 HG2 -0.17 0.13 0.02 -0.04 2.03 1.97 3dv2D1 PRO 174 HG3 -0.46 0.09 0.02 -0.04 2.03 1.64 3dv2D1 PRO 174 HD2 -0.18 0.21 0.07 -0.04 3.68 3.74 3dv2D1 PRO 174 HD3 -0.52 -0.01 0.09 -0.04 3.65 3.17 3dv2D1 GLU 175 H 0.08 0.21 0.21 -0.55 8.60 8.55 3dv2D1 GLU 175 HA 0.04 0.10 0.45 -0.75 4.29 4.13 3dv2D1 GLU 175 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 3dv2D1 GLU 175 HB3 0.03 0.05 0.07 -0.04 1.99 2.11 3dv2D1 GLU 175 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 3dv2D1 GLU 175 HG3 0.07 -0.02 0.13 -0.04 2.34 2.48 3dv2D1 LYS 176 H 0.03 0.14 -0.12 -0.55 8.42 7.91 3dv2D1 LYS 176 HA 0.03 0.09 0.40 -0.75 4.32 4.09 3dv2D1 LYS 176 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 3dv2D1 LYS 176 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 3dv2D1 LYS 176 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 3dv2D1 LYS 176 HG3 0.02 -0.07 0.04 -0.04 1.46 1.42 3dv2D1 LYS 176 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 3dv2D1 LYS 176 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 3dv2D1 LYS 176 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 3dv2D1 LYS 176 HE3 -0.00 0.16 0.03 -0.04 2.99 3.14 3dv2D1 VAL 177 H -0.00 0.12 -0.57 -0.55 8.24 7.24 3dv2D1 VAL 177 HA -0.00 0.09 0.45 -0.75 4.13 3.92 3dv2D1 VAL 177 HB -0.02 0.16 0.02 -0.04 2.12 2.24 3dv2D1 VAL 177 HG13 0.03 0.03 -0.16 -0.04 0.97 0.83 3dv2D1 VAL 177 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.77 3dv2D1 GLN 178 H 0.05 0.36 -0.13 -0.55 8.47 8.20 3dv2D1 GLN 178 HA 0.11 0.06 0.40 -0.75 4.36 4.17 3dv2D1 GLN 178 HB2 0.06 0.06 0.15 -0.04 2.15 2.39 3dv2D1 GLN 178 HB3 0.12 -0.01 -0.00 -0.04 2.02 2.09 3dv2D1 GLN 178 HG2 0.16 -0.02 -0.10 -0.04 2.40 2.40 3dv2D1 GLN 178 HG3 0.06 0.26 -0.15 -0.04 2.39 2.52 3dv2D1 GLN 178 HE21 -0.02 -0.12 -0.04 -0.04 6.97 6.75 3dv2D1 GLN 178 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.61 3dv2D1 VAL 179 H 0.05 0.68 -0.07 -0.55 8.24 8.35 3dv2D1 VAL 179 HA 0.02 0.02 0.37 -0.75 4.13 3.79 3dv2D1 VAL 179 HB 0.05 0.09 0.14 -0.04 2.12 2.36 3dv2D1 VAL 179 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 3dv2D1 VAL 179 HG23 0.02 0.04 0.01 -0.04 0.95 0.99 3dv2D1 TYR 180 H 0.13 0.42 -0.27 -0.55 8.29 8.02 3dv2D1 TYR 180 HA -0.04 0.01 0.32 -0.75 4.56 4.09 3dv2D1 TYR 180 HB2 -0.04 0.03 0.09 -0.04 3.06 3.11 3dv2D1 TYR 180 HB3 -0.05 0.12 0.11 -0.04 2.98 3.13 3dv2D1 TYR 180 HD2 -0.07 0.04 -0.26 -0.04 7.15 6.81 3dv2D1 TYR 180 HE2 -0.08 -0.02 -0.06 -0.04 6.85 6.65 3dv2D1 ILE 181 H 0.10 0.48 -0.24 -0.55 8.25 8.04 3dv2D1 ILE 181 HA -0.04 -0.06 0.34 -0.75 4.18 3.66 3dv2D1 ILE 181 HB -0.10 0.08 0.13 -0.04 1.89 1.96 3dv2D1 ILE 181 HG12 -0.01 -0.09 -0.03 -0.04 1.49 1.31 3dv2D1 ILE 181 HG13 0.07 0.23 0.05 -0.04 1.21 1.52 3dv2D1 ILE 181 HG23 -0.56 -0.02 -0.19 -0.04 0.93 0.13 3dv2D1 ILE 181 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3dv2D1 GLU 182 H -0.03 0.53 -0.24 -0.55 8.60 8.31 3dv2D1 GLU 182 HA -0.05 0.07 0.46 -0.75 4.29 4.02 3dv2D1 GLU 182 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 3dv2D1 GLU 182 HB3 -0.02 0.00 0.19 -0.04 1.99 2.12 3dv2D1 GLU 182 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 3dv2D1 GLU 182 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 3dv2D1 ARG 183 H -0.09 0.62 0.12 -0.55 8.46 8.57 3dv2D1 ARG 183 HA -0.09 0.00 0.35 -0.75 4.34 3.85 3dv2D1 ARG 183 HB2 -0.09 -0.01 0.11 -0.04 1.90 1.87 3dv2D1 ARG 183 HB3 -0.20 0.03 0.04 -0.04 1.80 1.63 3dv2D1 ARG 183 HG2 -0.12 -0.04 -0.04 -0.04 1.67 1.44 3dv2D1 ARG 183 HG3 -0.12 0.02 0.03 -0.04 1.67 1.57 3dv2D1 ARG 183 HD2 -0.06 0.01 0.05 -0.04 3.22 3.18 3dv2D1 ARG 183 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 3dv2D1 ASN 184 H -0.26 0.36 -0.53 -0.55 8.53 7.55 3dv2D1 ASN 184 HA -0.19 0.19 0.94 -0.75 4.76 4.94 3dv2D1 ASN 184 HB2 -0.49 0.08 0.01 -0.04 2.88 2.44 3dv2D1 ASN 184 HB3 -0.27 -0.08 0.11 -0.04 2.79 2.51 3dv2D1 ASN 184 HD21 -0.27 -0.04 -0.05 -0.04 7.03 6.63 3dv2D1 ASN 184 HD22 -0.22 -0.02 -0.00 -0.04 7.74 7.46 3dv2D1 GLY 185 H -0.13 0.48 -0.17 -0.55 8.43 8.06 3dv2D1 GLY 185 HA2 -0.09 0.08 0.36 -0.51 4.01 3.86 3dv2D1 GLY 185 HA3 -0.08 -0.06 0.33 -0.51 4.01 3.69 3dv2D1 LEU 186 H -0.22 0.24 -0.06 -0.55 8.37 7.79 3dv2D1 LEU 186 HA -0.27 0.04 0.39 -0.75 4.35 3.76 3dv2D1 LEU 186 HB2 -0.79 0.01 -0.03 -0.04 1.64 0.80 3dv2D1 LEU 186 HB3 -0.96 -0.14 0.11 -0.04 1.64 0.60 3dv2D1 LEU 186 HG -0.15 0.03 -0.01 -0.04 1.64 1.46 3dv2D1 LEU 186 HD13 -0.15 -0.03 -0.05 -0.04 0.93 0.66 3dv2D1 LEU 186 HD23 -0.13 -0.00 -0.19 -0.04 0.89 0.53 3dv2D1 TYR 187 H -0.43 0.01 0.11 -0.55 8.29 7.43 3dv2D1 TYR 187 HA 0.01 0.01 0.38 -0.75 4.56 4.20 3dv2D1 TYR 187 HB2 -0.04 0.11 -0.06 -0.04 3.06 3.03 3dv2D1 TYR 187 HB3 0.07 0.03 0.10 -0.04 2.98 3.15 3dv2D1 TYR 187 HD2 -0.25 0.06 -0.05 -0.04 7.15 6.87 3dv2D1 TYR 187 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 3dv2D1 GLU 188 H 0.04 0.15 0.03 -0.55 8.60 8.27 3dv2D1 GLU 188 HA 0.07 0.22 0.80 -0.75 4.29 4.63 3dv2D1 GLU 188 HB2 -0.00 0.06 -0.06 -0.04 2.09 2.05 3dv2D1 GLU 188 HB3 0.02 -0.12 0.06 -0.04 1.99 1.91 3dv2D1 GLU 188 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 3dv2D1 GLU 188 HG3 0.01 0.29 -0.45 -0.04 2.34 2.15 3dv2D1 SER 189 H 0.03 0.19 0.07 -0.55 8.46 8.21 3dv2D1 SER 189 HA 0.02 0.04 0.22 -0.75 4.49 4.02 3dv2D1 SER 189 HB2 0.02 0.27 0.12 -0.04 3.95 4.32 3dv2D1 SER 189 HB3 0.01 -0.03 0.10 -0.04 3.93 3.98