============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 8 0.840 21.208 28.644 51.273 -99.200 -91.000 PHE 14 1.000 27.610 23.191 43.246 -99.200 -91.000 TRP 18 1.040 30.375 26.991 40.479 -99.200 -91.000 TRP6 18 1.020 29.756 28.604 38.862 -99.200 -91.000 PHE 24 1.000 29.123 33.801 37.740 -99.200 -91.000 HIS 36 0.900 23.830 33.414 51.813 -99.200 -91.000 PHE 46 1.000 14.912 36.268 43.536 -99.200 -91.000 TYR 66 0.840 8.204 32.206 43.780 -99.200 -91.000 PHE 85 1.000 8.675 25.708 31.891 -99.200 -91.000 PHE 90 1.000 3.939 27.957 34.250 -99.200 -91.000 TYR 106 0.840 19.132 31.481 29.128 -99.200 -91.000 PHE 119 1.000 15.756 22.687 20.518 -99.200 -91.000 TRP 136 1.040 15.221 -0.005 48.317 -99.200 -91.000 TRP6 136 1.020 13.940 -0.247 50.291 -99.200 -91.000 PHE 139 1.000 10.616 5.765 43.438 -99.200 -91.000 PHE 146 1.000 4.318 6.119 34.425 -99.200 -91.000 PHE 157 1.000 5.578 8.396 39.991 -99.200 -91.000 HIS 189 0.900 17.819 10.161 35.368 -99.200 -91.000 PHE 197 1.000 18.703 11.031 15.494 -99.200 -91.000 TYR 217 0.840 28.282 17.714 42.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dc1A1 MET 1 HA 0.01 -0.07 0.23 -0.75 4.52 3.93 2dc1A1 MET 1 HB2 -0.02 0.06 0.02 -0.04 2.15 2.17 2dc1A1 MET 1 HB3 0.05 -0.04 -0.00 -0.04 2.03 2.00 2dc1A1 MET 1 HG2 0.22 -0.04 -0.39 -0.04 2.63 2.37 2dc1A1 MET 1 HG3 0.10 -0.02 -0.03 -0.04 2.56 2.57 2dc1A1 MET 1 HE3 0.09 0.01 -0.17 -0.04 2.10 1.99 2dc1A1 LEU 2 H 0.05 0.08 0.15 -0.55 8.37 8.10 2dc1A1 LEU 2 HA 0.06 0.32 0.85 -0.75 4.35 4.83 2dc1A1 LEU 2 HB2 0.01 0.01 0.13 -0.04 1.64 1.76 2dc1A1 LEU 2 HB3 0.01 -0.27 0.23 -0.04 1.64 1.57 2dc1A1 LEU 2 HG -0.02 0.02 0.01 -0.04 1.64 1.61 2dc1A1 LEU 2 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 2dc1A1 LEU 2 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 2dc1A1 VAL 3 H 0.09 0.75 0.41 -0.55 8.24 8.93 2dc1A1 VAL 3 HA 0.06 0.33 1.22 -0.75 4.13 4.99 2dc1A1 VAL 3 HB 0.08 -0.02 0.02 -0.04 2.12 2.15 2dc1A1 VAL 3 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.68 2dc1A1 VAL 3 HG23 0.14 0.02 -0.29 -0.04 0.95 0.77 2dc1A1 GLY 4 H 0.06 0.66 0.41 -0.55 8.43 9.02 2dc1A1 GLY 4 HA2 0.07 0.10 0.98 -0.51 4.01 4.65 2dc1A1 GLY 4 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 2dc1A1 LEU 5 H 0.23 0.73 0.41 -0.55 8.37 9.20 2dc1A1 LEU 5 HA 0.09 0.15 1.09 -0.75 4.35 4.94 2dc1A1 LEU 5 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 2dc1A1 LEU 5 HB3 0.06 0.02 -0.06 -0.04 1.64 1.62 2dc1A1 LEU 5 HG 0.05 0.07 -0.25 -0.04 1.64 1.48 2dc1A1 LEU 5 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 2dc1A1 LEU 5 HD23 0.04 0.00 -0.13 -0.04 0.89 0.77 2dc1A1 ILE 6 H -0.02 0.76 0.32 -0.55 8.25 8.76 2dc1A1 ILE 6 HA -0.26 0.13 0.97 -0.75 4.18 4.28 2dc1A1 ILE 6 HB -0.09 -0.11 0.23 -0.04 1.89 1.88 2dc1A1 ILE 6 HG12 -1.20 0.04 -0.20 -0.04 1.49 0.09 2dc1A1 ILE 6 HG13 -0.35 0.06 -0.30 -0.04 1.21 0.58 2dc1A1 ILE 6 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.64 2dc1A1 ILE 6 HD13 -0.27 -0.00 -0.18 -0.04 0.88 0.39 2dc1A1 GLY 7 H -0.03 0.76 0.14 -0.55 8.43 8.76 2dc1A1 GLY 7 HA2 0.03 -0.08 0.44 -0.51 4.01 3.90 2dc1A1 GLY 7 HA3 0.02 0.25 0.73 -0.51 4.01 4.50 2dc1A1 TYR 8 H 0.12 0.16 0.04 -0.55 8.29 8.06 2dc1A1 TYR 8 HA -0.00 0.14 0.81 -0.75 4.56 4.75 2dc1A1 TYR 8 HB2 -0.02 0.03 -0.23 -0.04 3.06 2.80 2dc1A1 TYR 8 HB3 0.01 0.07 0.07 -0.04 2.98 3.08 2dc1A1 TYR 8 HD2 0.00 -0.00 -0.12 -0.04 7.15 6.99 2dc1A1 TYR 8 HE2 0.03 0.06 -0.02 -0.04 6.85 6.89 2dc1A1 GLY 9 H -0.01 0.08 -0.23 -0.55 8.43 7.72 2dc1A1 GLY 9 HA2 -0.09 0.31 0.75 -0.51 4.01 4.47 2dc1A1 GLY 9 HA3 -0.04 0.02 0.37 -0.51 4.01 3.85 2dc1A1 ALA 10 H -0.05 0.22 0.08 -0.55 8.40 8.10 2dc1A1 ALA 10 HA -0.05 0.12 0.32 -0.75 4.34 3.98 2dc1A1 ALA 10 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.32 2dc1A1 ILE 11 H -0.01 0.08 -0.13 -0.55 8.25 7.65 2dc1A1 ILE 11 HA 0.08 0.11 0.47 -0.75 4.18 4.09 2dc1A1 ILE 11 HB 0.01 0.02 0.04 -0.04 1.89 1.92 2dc1A1 ILE 11 HG12 -0.02 0.01 -0.06 -0.04 1.49 1.38 2dc1A1 ILE 11 HG13 -0.01 -0.07 -0.03 -0.04 1.21 1.06 2dc1A1 ILE 11 HG23 0.04 0.02 -0.13 -0.04 0.93 0.81 2dc1A1 ILE 11 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.71 2dc1A1 GLY 12 H 0.01 -0.05 -0.27 -0.55 8.43 7.57 2dc1A1 GLY 12 HA2 0.09 0.07 0.35 -0.51 4.01 4.02 2dc1A1 GLY 12 HA3 0.08 0.23 0.32 -0.51 4.01 4.14 2dc1A1 LYS 13 H -0.15 0.67 -0.27 -0.55 8.42 8.11 2dc1A1 LYS 13 HA -0.22 0.06 0.35 -0.75 4.32 3.75 2dc1A1 LYS 13 HB2 -0.14 0.05 0.03 -0.04 1.87 1.77 2dc1A1 LYS 13 HB3 -0.12 -0.01 -0.06 -0.04 1.79 1.56 2dc1A1 LYS 13 HG2 -1.03 -0.00 -0.02 -0.04 1.46 0.37 2dc1A1 LYS 13 HG3 -0.77 0.10 -0.18 -0.04 1.46 0.57 2dc1A1 LYS 13 HD2 -0.17 -0.08 -0.12 -0.04 1.69 1.27 2dc1A1 LYS 13 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.45 2dc1A1 LYS 13 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.82 2dc1A1 LYS 13 HE3 -0.19 0.01 0.01 -0.04 2.99 2.78 2dc1A1 PHE 14 H 0.17 0.30 -0.28 -0.55 8.34 7.98 2dc1A1 PHE 14 HA 0.08 0.05 0.42 -0.75 4.62 4.41 2dc1A1 PHE 14 HB2 0.07 -0.03 0.12 -0.04 3.15 3.27 2dc1A1 PHE 14 HB3 0.04 0.09 0.20 -0.04 3.06 3.35 2dc1A1 PHE 14 HD2 0.08 0.02 -0.06 -0.04 7.28 7.27 2dc1A1 PHE 14 HE2 -0.03 0.04 -0.13 -0.04 7.38 7.22 2dc1A1 PHE 14 HZ -0.08 0.04 -0.09 -0.04 7.32 7.15 2dc1A1 LEU 15 H 0.19 0.61 -0.07 -0.55 8.37 8.55 2dc1A1 LEU 15 HA -0.15 0.00 0.39 -0.75 4.35 3.84 2dc1A1 LEU 15 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 2dc1A1 LEU 15 HB3 0.04 0.00 -0.08 -0.04 1.64 1.56 2dc1A1 LEU 15 HG 0.25 0.04 0.04 -0.04 1.64 1.93 2dc1A1 LEU 15 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.76 2dc1A1 LEU 15 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.73 2dc1A1 ALA 16 H 0.09 0.58 -0.23 -0.55 8.40 8.29 2dc1A1 ALA 16 HA 0.05 0.03 0.35 -0.75 4.34 4.02 2dc1A1 ALA 16 HB3 0.16 0.02 0.06 -0.04 1.41 1.61 2dc1A1 GLU 17 H 0.02 0.39 -0.21 -0.55 8.60 8.26 2dc1A1 GLU 17 HA 0.04 0.05 0.48 -0.75 4.29 4.11 2dc1A1 GLU 17 HB2 -0.03 0.11 0.16 -0.04 2.09 2.28 2dc1A1 GLU 17 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.92 2dc1A1 GLU 17 HG2 0.07 -0.02 0.02 -0.04 2.34 2.37 2dc1A1 GLU 17 HG3 0.08 0.09 0.06 -0.04 2.34 2.53 2dc1A1 TRP 18 H -0.11 0.51 -0.08 -0.55 7.97 7.74 2dc1A1 TRP 18 HA -0.19 0.02 0.34 -0.75 4.62 4.03 2dc1A1 TRP 18 HB2 -0.94 0.01 0.05 -0.04 3.23 2.31 2dc1A1 TRP 18 HB3 -0.37 0.05 0.09 -0.04 3.23 2.96 2dc1A1 TRP 18 HD1 -0.05 -0.03 -0.03 -0.04 7.22 7.08 2dc1A1 TRP 18 HE1 0.05 -0.01 -0.04 -0.04 10.20 10.17 2dc1A1 TRP 18 HE3 -0.29 0.05 -0.28 -0.04 7.59 7.04 2dc1A1 TRP 18 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.41 2dc1A1 TRP 18 HZ3 -0.95 0.03 -0.11 -0.04 7.13 6.06 2dc1A1 TRP 18 HH2 -0.01 0.06 -0.05 -0.04 7.19 7.15 2dc1A1 LEU 19 H 0.13 0.65 -0.23 -0.55 8.37 8.36 2dc1A1 LEU 19 HA -0.06 0.02 0.33 -0.75 4.35 3.88 2dc1A1 LEU 19 HB2 0.07 0.10 0.06 -0.04 1.64 1.83 2dc1A1 LEU 19 HB3 0.11 -0.00 -0.22 -0.04 1.64 1.49 2dc1A1 LEU 19 HG 0.16 0.07 -0.02 -0.04 1.64 1.81 2dc1A1 LEU 19 HD13 0.05 -0.03 -0.19 -0.04 0.93 0.72 2dc1A1 LEU 19 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.56 2dc1A1 GLU 20 H 0.01 0.39 -0.14 -0.55 8.60 8.32 2dc1A1 GLU 20 HA 0.01 0.18 0.42 -0.75 4.29 4.14 2dc1A1 GLU 20 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 2dc1A1 GLU 20 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 2dc1A1 GLU 20 HG2 0.06 -0.05 0.06 -0.04 2.34 2.37 2dc1A1 GLU 20 HG3 0.06 0.24 0.17 -0.04 2.34 2.77 2dc1A1 ARG 21 H -0.13 0.47 -0.34 -0.55 8.46 7.90 2dc1A1 ARG 21 HA -0.10 0.03 0.53 -0.75 4.34 4.04 2dc1A1 ARG 21 HB2 -0.10 -0.05 0.07 -0.04 1.90 1.79 2dc1A1 ARG 21 HB3 -0.26 0.08 0.13 -0.04 1.80 1.71 2dc1A1 ARG 21 HG2 -0.20 0.01 -0.13 -0.04 1.67 1.32 2dc1A1 ARG 21 HG3 -0.09 -0.04 0.07 -0.04 1.67 1.58 2dc1A1 ARG 21 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2dc1A1 ARG 21 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2dc1A1 ASN 22 H -0.35 0.39 -0.26 -0.55 8.53 7.77 2dc1A1 ASN 22 HA -0.26 0.17 0.95 -0.75 4.76 4.87 2dc1A1 ASN 22 HB2 -1.07 0.06 0.12 -0.04 2.88 1.95 2dc1A1 ASN 22 HB3 -0.36 -0.04 0.20 -0.04 2.79 2.55 2dc1A1 ASN 22 HD21 -0.17 -0.08 -0.03 -0.04 7.03 6.71 2dc1A1 ASN 22 HD22 -0.21 0.01 0.02 -0.04 7.74 7.52 2dc1A1 GLY 23 H -0.11 0.25 -0.39 -0.55 8.43 7.64 2dc1A1 GLY 23 HA2 -0.09 -0.01 0.29 -0.51 4.01 3.69 2dc1A1 GLY 23 HA3 -0.17 0.01 0.37 -0.51 4.01 3.72 2dc1A1 PHE 24 H 0.15 0.34 -0.29 -0.55 8.34 8.00 2dc1A1 PHE 24 HA -0.03 0.25 0.69 -0.75 4.62 4.77 2dc1A1 PHE 24 HB2 -0.03 -0.10 0.01 -0.04 3.15 2.99 2dc1A1 PHE 24 HB3 0.03 -0.03 -0.05 -0.04 3.06 2.97 2dc1A1 PHE 24 HD2 -0.12 0.02 -0.10 -0.04 7.28 7.05 2dc1A1 PHE 24 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 2dc1A1 PHE 24 HZ 0.17 -0.01 -0.20 -0.04 7.32 7.24 2dc1A1 GLU 25 H 0.14 0.72 0.30 -0.55 8.60 9.22 2dc1A1 GLU 25 HA 0.05 0.10 0.86 -0.75 4.29 4.55 2dc1A1 GLU 25 HB2 0.01 0.08 -0.06 -0.04 2.09 2.08 2dc1A1 GLU 25 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 2dc1A1 GLU 25 HG2 0.02 0.04 -0.20 -0.04 2.34 2.15 2dc1A1 GLU 25 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 2dc1A1 ILE 26 H 0.05 0.16 0.08 -0.55 8.25 8.00 2dc1A1 ILE 26 HA 0.04 0.23 0.76 -0.75 4.18 4.46 2dc1A1 ILE 26 HB 0.04 -0.02 0.11 -0.04 1.89 1.99 2dc1A1 ILE 26 HG12 0.04 0.03 -0.06 -0.04 1.49 1.46 2dc1A1 ILE 26 HG13 0.06 0.03 -0.09 -0.04 1.21 1.18 2dc1A1 ILE 26 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2dc1A1 ILE 26 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 2dc1A1 ALA 27 H 0.00 0.42 0.14 -0.55 8.40 8.42 2dc1A1 ALA 27 HA -0.03 0.10 0.47 -0.75 4.34 4.12 2dc1A1 ALA 27 HB3 -0.10 -0.01 -0.13 -0.04 1.41 1.13 2dc1A1 ALA 28 H -0.02 0.18 0.13 -0.55 8.40 8.16 2dc1A1 ALA 28 HA 0.00 0.18 0.41 -0.75 4.34 4.18 2dc1A1 ALA 28 HB3 -0.07 0.05 -0.08 -0.04 1.41 1.27 2dc1A1 ILE 29 H 0.03 0.81 0.14 -0.55 8.25 8.68 2dc1A1 ILE 29 HA 0.07 0.27 1.00 -0.75 4.18 4.77 2dc1A1 ILE 29 HB -0.23 -0.06 -0.16 -0.04 1.89 1.40 2dc1A1 ILE 29 HG12 -0.13 0.05 -0.15 -0.04 1.49 1.22 2dc1A1 ILE 29 HG13 -0.18 -0.03 -0.45 -0.04 1.21 0.50 2dc1A1 ILE 29 HG23 -0.21 -0.01 -0.28 -0.04 0.93 0.38 2dc1A1 ILE 29 HD13 -0.86 -0.02 -0.14 -0.04 0.88 -0.18 2dc1A1 LEU 30 H -0.08 0.76 0.35 -0.55 8.37 8.85 2dc1A1 LEU 30 HA -0.04 0.32 0.94 -0.75 4.35 4.81 2dc1A1 LEU 30 HB2 -0.30 0.04 -0.15 -0.04 1.64 1.19 2dc1A1 LEU 30 HB3 -0.61 -0.02 0.10 -0.04 1.64 1.06 2dc1A1 LEU 30 HG -0.22 -0.11 -0.38 -0.04 1.64 0.88 2dc1A1 LEU 30 HD13 -0.10 0.05 -0.46 -0.04 0.93 0.39 2dc1A1 LEU 30 HD23 -0.80 -0.01 -0.20 -0.04 0.89 -0.16 2dc1A1 ASP 31 H -0.02 0.77 0.31 -0.55 8.40 8.91 2dc1A1 ASP 31 HA 0.01 -0.08 0.49 -0.75 4.63 4.29 2dc1A1 ASP 31 HB2 0.06 -0.03 -0.31 -0.04 2.71 2.38 2dc1A1 ASP 31 HB3 0.06 0.34 -0.05 -0.04 2.70 3.01 2dc1A1 VAL 32 H 0.03 0.02 0.18 -0.55 8.24 7.92 2dc1A1 VAL 32 HA 0.02 0.18 0.65 -0.75 4.13 4.23 2dc1A1 VAL 32 HB 0.02 0.05 0.11 -0.04 2.12 2.26 2dc1A1 VAL 32 HG13 0.03 -0.00 0.06 -0.04 0.97 1.01 2dc1A1 VAL 32 HG23 0.02 -0.02 0.01 -0.04 0.95 0.91 2dc1A1 ARG 33 H 0.04 -0.05 -0.03 -0.55 8.46 7.87 2dc1A1 ARG 33 HA 0.03 0.26 0.85 -0.75 4.34 4.74 2dc1A1 ARG 33 HB2 0.04 -0.07 -0.00 -0.04 1.90 1.82 2dc1A1 ARG 33 HB3 0.03 -0.03 0.12 -0.04 1.80 1.88 2dc1A1 ARG 33 HG2 0.02 0.16 -0.17 -0.04 1.67 1.64 2dc1A1 ARG 33 HG3 0.02 -0.10 -0.12 -0.04 1.67 1.43 2dc1A1 ARG 33 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2dc1A1 ARG 33 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2dc1A1 GLY 34 H 0.06 0.08 0.08 -0.55 8.43 8.11 2dc1A1 GLY 34 HA2 0.12 -0.01 0.38 -0.51 4.01 3.99 2dc1A1 GLY 34 HA3 0.22 0.13 0.52 -0.51 4.01 4.36 2dc1A1 GLU 35 H 0.18 0.18 0.17 -0.55 8.60 8.58 2dc1A1 GLU 35 HA 0.03 0.24 0.91 -0.75 4.29 4.72 2dc1A1 GLU 35 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 2dc1A1 GLU 35 HB3 0.02 0.04 -0.00 -0.04 1.99 2.01 2dc1A1 GLU 35 HG2 0.05 -0.15 -0.27 -0.04 2.34 1.94 2dc1A1 GLU 35 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 2dc1A1 HIS 36 H 0.01 0.37 0.16 -0.55 8.41 8.40 2dc1A1 HIS 36 HA -0.06 0.09 0.45 -0.75 4.63 4.36 2dc1A1 HIS 36 HB2 -0.51 0.18 -0.26 -0.04 3.26 2.64 2dc1A1 HIS 36 HB3 -0.29 -0.05 -0.13 -0.04 3.20 2.68 2dc1A1 HIS 36 HD2 0.01 0.05 0.04 -0.04 6.97 7.03 2dc1A1 HIS 36 HE1 -0.03 0.11 -0.02 -0.04 7.75 7.78 2dc1A1 GLU 37 H -0.55 0.19 0.14 -0.55 8.60 7.82 2dc1A1 GLU 37 HA -0.04 0.10 0.41 -0.75 4.29 4.00 2dc1A1 GLU 37 HB2 -0.20 -0.03 0.16 -0.04 2.09 1.97 2dc1A1 GLU 37 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 2dc1A1 GLU 37 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.31 2dc1A1 GLU 37 HG3 -0.05 0.02 0.03 -0.04 2.34 2.31 2dc1A1 LYS 38 H 0.55 -0.04 -0.32 -0.55 8.42 8.05 2dc1A1 LYS 38 HA 0.04 0.31 0.80 -0.75 4.32 4.72 2dc1A1 LYS 38 HB2 0.00 -0.10 -0.12 -0.04 1.87 1.61 2dc1A1 LYS 38 HB3 0.02 0.05 -0.04 -0.04 1.79 1.77 2dc1A1 LYS 38 HG2 0.15 -0.17 -0.16 -0.04 1.46 1.23 2dc1A1 LYS 38 HG3 0.07 0.05 -0.12 -0.04 1.46 1.42 2dc1A1 LYS 38 HD2 0.02 0.20 -0.09 -0.04 1.69 1.77 2dc1A1 LYS 38 HD3 0.03 0.06 -0.16 -0.04 1.68 1.57 2dc1A1 LYS 38 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2dc1A1 LYS 38 HE3 0.03 -0.11 -0.08 -0.04 2.99 2.80 2dc1A1 MET 39 H 0.05 0.38 -0.36 -0.55 8.47 8.00 2dc1A1 MET 39 HA -0.05 0.19 0.55 -0.75 4.52 4.46 2dc1A1 MET 39 HB2 -0.05 -0.18 0.00 -0.04 2.15 1.88 2dc1A1 MET 39 HB3 -0.00 0.07 0.11 -0.04 2.03 2.18 2dc1A1 MET 39 HG2 -0.01 0.07 -0.12 -0.04 2.63 2.54 2dc1A1 MET 39 HG3 -0.01 0.02 -0.24 -0.04 2.56 2.29 2dc1A1 MET 39 HE3 -0.16 -0.04 -0.38 -0.04 2.10 1.47 2dc1A1 VAL 40 H 0.00 0.59 0.47 -0.55 8.24 8.76 2dc1A1 VAL 40 HA 0.02 0.14 0.71 -0.75 4.13 4.25 2dc1A1 VAL 40 HB 0.04 -0.20 0.07 -0.04 2.12 1.99 2dc1A1 VAL 40 HG13 0.03 0.07 -0.28 -0.04 0.97 0.75 2dc1A1 VAL 40 HG23 0.11 0.02 -0.23 -0.04 0.95 0.80 2dc1A1 ARG 41 H 0.01 0.10 0.18 -0.55 8.46 8.20 2dc1A1 ARG 41 HA 0.00 0.37 0.99 -0.75 4.34 4.94 2dc1A1 ARG 41 HB2 0.01 -0.03 0.08 -0.04 1.90 1.91 2dc1A1 ARG 41 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2dc1A1 ARG 41 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.52 2dc1A1 ARG 41 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 2dc1A1 ARG 41 HD2 0.01 -0.03 0.11 -0.04 3.22 3.27 2dc1A1 ARG 41 HD3 0.01 0.24 -0.11 -0.04 3.22 3.32 2dc1A1 GLY 42 H 0.01 0.08 0.11 -0.55 8.43 8.08 2dc1A1 GLY 42 HA2 0.00 0.27 0.98 -0.51 4.01 4.75 2dc1A1 GLY 42 HA3 0.01 0.04 0.29 -0.51 4.01 3.85 2dc1A1 ILE 43 H -0.03 0.23 0.10 -0.55 8.25 8.00 2dc1A1 ILE 43 HA -0.21 0.08 0.30 -0.75 4.18 3.59 2dc1A1 ILE 43 HB -0.44 -0.01 0.05 -0.04 1.89 1.45 2dc1A1 ILE 43 HG12 0.05 0.06 -0.05 -0.04 1.49 1.50 2dc1A1 ILE 43 HG13 0.01 0.06 -0.18 -0.04 1.21 1.06 2dc1A1 ILE 43 HG23 0.09 0.03 -0.04 -0.04 0.93 0.97 2dc1A1 ILE 43 HD13 -0.40 -0.01 -0.06 -0.04 0.88 0.37 2dc1A1 ASP 44 H 0.02 0.02 -0.28 -0.55 8.40 7.62 2dc1A1 ASP 44 HA 0.04 0.17 0.35 -0.75 4.63 4.43 2dc1A1 ASP 44 HB2 0.02 -0.09 0.01 -0.04 2.71 2.62 2dc1A1 ASP 44 HB3 0.02 0.11 -0.07 -0.04 2.70 2.72 2dc1A1 GLU 45 H 0.03 0.02 -0.23 -0.55 8.60 7.88 2dc1A1 GLU 45 HA 0.02 0.12 0.38 -0.75 4.29 4.05 2dc1A1 GLU 45 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2dc1A1 GLU 45 HB3 0.02 0.11 -0.01 -0.04 1.99 2.08 2dc1A1 GLU 45 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 2dc1A1 GLU 45 HG3 0.02 -0.12 0.07 -0.04 2.34 2.27 2dc1A1 PHE 46 H 0.14 0.29 -0.22 -0.55 8.34 8.00 2dc1A1 PHE 46 HA -0.05 0.04 0.24 -0.75 4.62 4.10 2dc1A1 PHE 46 HB2 -0.11 -0.08 -0.08 -0.04 3.15 2.84 2dc1A1 PHE 46 HB3 -0.12 0.12 0.06 -0.04 3.06 3.07 2dc1A1 PHE 46 HD2 -0.08 0.02 -0.28 -0.04 7.28 6.89 2dc1A1 PHE 46 HE2 -0.04 0.05 -0.24 -0.04 7.38 7.12 2dc1A1 PHE 46 HZ -0.02 -0.04 -0.34 -0.04 7.32 6.88 2dc1A1 LEU 47 H 0.11 0.52 -0.21 -0.55 8.37 8.24 2dc1A1 LEU 47 HA -0.12 0.12 0.35 -0.75 4.35 3.94 2dc1A1 LEU 47 HB2 0.04 -0.00 0.02 -0.04 1.64 1.66 2dc1A1 LEU 47 HB3 0.02 0.05 0.06 -0.04 1.64 1.72 2dc1A1 LEU 47 HG 0.19 -0.05 -0.05 -0.04 1.64 1.69 2dc1A1 LEU 47 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.73 2dc1A1 LEU 47 HD23 0.09 0.01 -0.10 -0.04 0.89 0.84 2dc1A1 GLN 48 H -0.04 0.33 -0.66 -0.55 8.47 7.56 2dc1A1 GLN 48 HA -0.03 0.07 0.58 -0.75 4.36 4.23 2dc1A1 GLN 48 HB2 -0.02 0.17 0.12 -0.04 2.15 2.38 2dc1A1 GLN 48 HB3 -0.02 -0.08 0.03 -0.04 2.02 1.90 2dc1A1 GLN 48 HG2 -0.00 0.23 0.01 -0.04 2.40 2.60 2dc1A1 GLN 48 HG3 -0.00 -0.13 -0.01 -0.04 2.39 2.21 2dc1A1 GLN 48 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2dc1A1 GLN 48 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.53 2dc1A1 ARG 49 H -0.14 0.31 -0.19 -0.55 8.46 7.88 2dc1A1 ARG 49 HA -0.07 0.01 0.54 -0.75 4.34 4.06 2dc1A1 ARG 49 HB2 -0.26 0.01 -0.07 -0.04 1.90 1.55 2dc1A1 ARG 49 HB3 -0.12 0.02 -0.03 -0.04 1.80 1.63 2dc1A1 ARG 49 HG2 -0.10 0.04 0.02 -0.04 1.67 1.58 2dc1A1 ARG 49 HG3 -0.12 -0.01 -0.08 -0.04 1.67 1.41 2dc1A1 ARG 49 HD2 -0.06 0.04 0.05 -0.04 3.22 3.21 2dc1A1 ARG 49 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.01 2dc1A1 GLU 50 H -0.06 0.06 0.14 -0.55 8.60 8.20 2dc1A1 GLU 50 HA -0.05 0.18 0.54 -0.75 4.29 4.20 2dc1A1 GLU 50 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 2dc1A1 GLU 50 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 2dc1A1 GLU 50 HG2 -0.02 -0.03 -0.25 -0.04 2.34 2.00 2dc1A1 GLU 50 HG3 -0.02 0.08 0.03 -0.04 2.34 2.38 2dc1A1 MET 51 H -0.04 0.35 0.13 -0.55 8.47 8.36 2dc1A1 MET 51 HA -0.02 0.03 0.56 -0.75 4.52 4.33 2dc1A1 MET 51 HB2 -0.04 -0.02 -0.11 -0.04 2.15 1.94 2dc1A1 MET 51 HB3 -0.13 0.07 -0.45 -0.04 2.03 1.48 2dc1A1 MET 51 HG2 -0.11 0.13 -0.16 -0.04 2.63 2.45 2dc1A1 MET 51 HG3 -0.03 -0.03 -0.37 -0.04 2.56 2.08 2dc1A1 MET 51 HE3 -0.90 0.01 -0.23 -0.04 2.10 0.93 2dc1A1 ASP 52 H 0.02 0.37 0.34 -0.55 8.40 8.59 2dc1A1 ASP 52 HA 0.03 0.13 0.63 -0.75 4.63 4.66 2dc1A1 ASP 52 HB2 0.06 0.07 0.18 -0.04 2.71 2.98 2dc1A1 ASP 52 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 2dc1A1 VAL 53 H 0.05 0.35 0.17 -0.55 8.24 8.26 2dc1A1 VAL 53 HA 0.08 0.17 0.59 -0.75 4.13 4.22 2dc1A1 VAL 53 HB 0.06 0.14 -0.20 -0.04 2.12 2.08 2dc1A1 VAL 53 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.78 2dc1A1 VAL 53 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 2dc1A1 ALA 54 H 0.11 0.68 0.28 -0.55 8.40 8.93 2dc1A1 ALA 54 HA 0.17 0.22 1.06 -0.75 4.34 5.04 2dc1A1 ALA 54 HB3 0.24 0.00 -0.07 -0.04 1.41 1.54 2dc1A1 VAL 55 H 0.12 0.78 0.36 -0.55 8.24 8.95 2dc1A1 VAL 55 HA 0.05 0.16 1.06 -0.75 4.13 4.66 2dc1A1 VAL 55 HB 0.04 -0.01 0.13 -0.04 2.12 2.25 2dc1A1 VAL 55 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.65 2dc1A1 VAL 55 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 2dc1A1 GLU 56 H 0.04 0.79 0.33 -0.55 8.60 9.22 2dc1A1 GLU 56 HA 0.01 0.19 0.99 -0.75 4.29 4.71 2dc1A1 GLU 56 HB2 0.05 0.11 0.02 -0.04 2.09 2.23 2dc1A1 GLU 56 HB3 0.03 -0.01 0.31 -0.04 1.99 2.29 2dc1A1 GLU 56 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 2dc1A1 GLU 56 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 2dc1A1 ALA 57 H 0.00 0.91 0.21 -0.55 8.40 8.97 2dc1A1 ALA 57 HA -0.01 0.00 0.67 -0.75 4.34 4.25 2dc1A1 ALA 57 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 2dc1A1 ALA 58 H -0.01 -0.00 -0.05 -0.55 8.40 7.79 2dc1A1 ALA 58 HA -0.00 0.18 1.05 -0.75 4.34 4.82 2dc1A1 ALA 58 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 2dc1A1 SER 59 H -0.04 0.24 0.23 -0.55 8.46 8.34 2dc1A1 SER 59 HA -0.05 0.19 0.50 -0.75 4.49 4.37 2dc1A1 SER 59 HB2 -0.07 0.01 0.20 -0.04 3.95 4.06 2dc1A1 SER 59 HB3 -0.05 0.29 -0.12 -0.04 3.93 4.02 2dc1A1 GLN 60 H -0.08 0.27 0.21 -0.55 8.47 8.32 2dc1A1 GLN 60 HA -0.14 0.15 0.55 -0.75 4.36 4.16 2dc1A1 GLN 60 HB2 -0.10 0.03 0.16 -0.04 2.15 2.20 2dc1A1 GLN 60 HB3 -0.14 0.10 0.02 -0.04 2.02 1.97 2dc1A1 GLN 60 HG2 -0.09 -0.04 0.00 -0.04 2.40 2.23 2dc1A1 GLN 60 HG3 -0.07 0.00 0.09 -0.04 2.39 2.37 2dc1A1 GLN 60 HE21 -0.02 0.33 0.01 -0.04 6.97 7.24 2dc1A1 GLN 60 HE22 -0.04 -0.06 -0.14 -0.04 7.69 7.41 2dc1A1 GLN 61 H -0.13 0.11 -0.05 -0.55 8.47 7.86 2dc1A1 GLN 61 HA -0.21 0.15 0.41 -0.75 4.36 3.96 2dc1A1 GLN 61 HB2 -0.12 0.04 0.10 -0.04 2.15 2.13 2dc1A1 GLN 61 HB3 -0.14 -0.02 0.01 -0.04 2.02 1.83 2dc1A1 GLN 61 HG2 -0.12 0.08 -0.02 -0.04 2.40 2.29 2dc1A1 GLN 61 HG3 -0.19 -0.00 -0.11 -0.04 2.39 2.05 2dc1A1 GLN 61 HE21 -0.17 0.07 -0.02 -0.04 6.97 6.81 2dc1A1 GLN 61 HE22 -0.19 -0.02 -0.01 -0.04 7.69 7.43 2dc1A1 ALA 62 H -0.15 0.03 -0.38 -0.55 8.40 7.35 2dc1A1 ALA 62 HA -0.56 0.13 0.37 -0.75 4.34 3.53 2dc1A1 ALA 62 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 2dc1A1 VAL 63 H -0.15 0.28 -0.23 -0.55 8.24 7.59 2dc1A1 VAL 63 HA 0.01 0.02 0.38 -0.75 4.13 3.79 2dc1A1 VAL 63 HB -0.21 0.16 0.16 -0.04 2.12 2.19 2dc1A1 VAL 63 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 2dc1A1 VAL 63 HG23 -0.12 0.04 0.07 -0.04 0.95 0.89 2dc1A1 LYS 64 H -0.31 0.34 -0.11 -0.55 8.42 7.78 2dc1A1 LYS 64 HA -0.85 0.05 0.37 -0.75 4.32 3.14 2dc1A1 LYS 64 HB2 -0.37 0.04 0.15 -0.04 1.87 1.64 2dc1A1 LYS 64 HB3 -0.51 0.03 0.03 -0.04 1.79 1.29 2dc1A1 LYS 64 HG2 -1.51 0.02 0.03 -0.04 1.46 -0.05 2dc1A1 LYS 64 HG3 -0.57 0.01 0.08 -0.04 1.46 0.94 2dc1A1 LYS 64 HD2 -0.29 -0.07 -0.02 -0.04 1.69 1.27 2dc1A1 LYS 64 HD3 -0.37 0.03 0.02 -0.04 1.68 1.31 2dc1A1 LYS 64 HE2 -0.27 0.08 0.09 -0.04 2.99 2.85 2dc1A1 LYS 64 HE3 -0.25 -0.11 0.07 -0.04 2.99 2.66 2dc1A1 ASP 65 H -0.33 0.42 -0.22 -0.55 8.40 7.72 2dc1A1 ASP 65 HA -0.15 0.12 0.55 -0.75 4.63 4.40 2dc1A1 ASP 65 HB2 -0.87 -0.05 0.10 -0.04 2.71 1.85 2dc1A1 ASP 65 HB3 -0.39 -0.03 0.01 -0.04 2.70 2.25 2dc1A1 TYR 66 H -0.14 0.52 -0.04 -0.55 8.29 8.08 2dc1A1 TYR 66 HA 0.03 0.24 1.07 -0.75 4.56 5.15 2dc1A1 TYR 66 HB2 -0.01 0.01 -0.02 -0.04 3.06 2.99 2dc1A1 TYR 66 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 2dc1A1 TYR 66 HD2 -0.05 0.04 -0.16 -0.04 7.15 6.94 2dc1A1 TYR 66 HE2 -0.06 -0.05 -0.06 -0.04 6.85 6.64 2dc1A1 ALA 67 H 0.17 0.51 0.13 -0.55 8.40 8.66 2dc1A1 ALA 67 HA 0.16 -0.00 0.30 -0.75 4.34 4.05 2dc1A1 ALA 67 HB3 0.27 -0.01 0.06 -0.04 1.41 1.69 2dc1A1 GLU 68 H 0.18 0.17 -0.24 -0.55 8.60 8.17 2dc1A1 GLU 68 HA 0.07 0.08 0.40 -0.75 4.29 4.09 2dc1A1 GLU 68 HB2 0.11 0.02 0.00 -0.04 2.09 2.18 2dc1A1 GLU 68 HB3 0.07 0.05 -0.02 -0.04 1.99 2.04 2dc1A1 GLU 68 HG2 0.04 0.03 -0.06 -0.04 2.34 2.31 2dc1A1 GLU 68 HG3 0.17 -0.06 -0.03 -0.04 2.34 2.38 2dc1A1 LYS 69 H 0.12 0.15 -0.20 -0.55 8.42 7.94 2dc1A1 LYS 69 HA 0.07 0.06 0.38 -0.75 4.32 4.08 2dc1A1 LYS 69 HB2 0.14 0.07 0.13 -0.04 1.87 2.18 2dc1A1 LYS 69 HB3 0.09 0.01 -0.04 -0.04 1.79 1.82 2dc1A1 LYS 69 HG2 0.08 0.01 0.01 -0.04 1.46 1.52 2dc1A1 LYS 69 HG3 0.10 -0.02 0.04 -0.04 1.46 1.54 2dc1A1 LYS 69 HD2 0.17 0.02 0.06 -0.04 1.69 1.90 2dc1A1 LYS 69 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.67 2dc1A1 LYS 69 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 2dc1A1 LYS 69 HE3 0.08 0.06 0.04 -0.04 2.99 3.13 2dc1A1 ILE 70 H 0.13 0.49 -0.19 -0.55 8.25 8.12 2dc1A1 ILE 70 HA 0.11 0.07 0.33 -0.75 4.18 3.93 2dc1A1 ILE 70 HB 0.13 0.06 -0.01 -0.04 1.89 2.02 2dc1A1 ILE 70 HG12 0.20 0.02 -0.13 -0.04 1.49 1.54 2dc1A1 ILE 70 HG13 0.14 0.06 -0.09 -0.04 1.21 1.28 2dc1A1 ILE 70 HG23 0.14 0.05 -0.26 -0.04 0.93 0.81 2dc1A1 ILE 70 HD13 0.11 -0.05 -0.24 -0.04 0.88 0.66 2dc1A1 LEU 71 H 0.08 0.43 -0.12 -0.55 8.37 8.22 2dc1A1 LEU 71 HA 0.05 0.27 0.45 -0.75 4.35 4.36 2dc1A1 LEU 71 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 2dc1A1 LEU 71 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.49 2dc1A1 LEU 71 HG 0.07 0.13 0.05 -0.04 1.64 1.85 2dc1A1 LEU 71 HD13 0.01 -0.05 -0.14 -0.04 0.93 0.71 2dc1A1 LEU 71 HD23 0.04 0.05 -0.05 -0.04 0.89 0.89 2dc1A1 LYS 72 H 0.05 0.58 -0.13 -0.55 8.42 8.37 2dc1A1 LYS 72 HA 0.02 0.05 0.45 -0.75 4.32 4.09 2dc1A1 LYS 72 HB2 0.04 0.07 0.12 -0.04 1.87 2.06 2dc1A1 LYS 72 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 2dc1A1 LYS 72 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2dc1A1 LYS 72 HG3 0.03 0.04 0.05 -0.04 1.46 1.55 2dc1A1 LYS 72 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 2dc1A1 LYS 72 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2dc1A1 LYS 72 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2dc1A1 LYS 72 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 2dc1A1 ALA 73 H 0.05 0.27 -0.56 -0.55 8.40 7.60 2dc1A1 ALA 73 HA 0.02 0.03 0.50 -0.75 4.34 4.15 2dc1A1 ALA 73 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 2dc1A1 GLY 74 H 0.03 0.35 -0.64 -0.55 8.43 7.62 2dc1A1 GLY 74 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 2dc1A1 GLY 74 HA3 0.02 0.07 0.57 -0.51 4.01 4.15 2dc1A1 ILE 75 H 0.04 0.37 0.04 -0.55 8.25 8.15 2dc1A1 ILE 75 HA 0.04 0.24 0.95 -0.75 4.18 4.65 2dc1A1 ILE 75 HB 0.07 -0.01 -0.07 -0.04 1.89 1.84 2dc1A1 ILE 75 HG12 0.00 0.16 -0.15 -0.04 1.49 1.46 2dc1A1 ILE 75 HG13 0.02 0.03 -0.59 -0.04 1.21 0.62 2dc1A1 ILE 75 HG23 0.07 0.03 -0.29 -0.04 0.93 0.69 2dc1A1 ILE 75 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 2dc1A1 ASP 76 H 0.08 0.29 0.17 -0.55 8.40 8.39 2dc1A1 ASP 76 HA 0.08 0.10 0.67 -0.75 4.63 4.72 2dc1A1 ASP 76 HB2 0.17 0.07 0.19 -0.04 2.71 3.11 2dc1A1 ASP 76 HB3 0.28 -0.03 0.07 -0.04 2.70 2.98 2dc1A1 LEU 77 H 0.11 0.54 0.38 -0.55 8.37 8.86 2dc1A1 LEU 77 HA 0.14 0.30 1.16 -0.75 4.35 5.19 2dc1A1 LEU 77 HB2 0.12 0.10 -0.12 -0.04 1.64 1.70 2dc1A1 LEU 77 HB3 0.12 -0.04 0.12 -0.04 1.64 1.80 2dc1A1 LEU 77 HG 0.12 -0.07 -0.44 -0.04 1.64 1.21 2dc1A1 LEU 77 HD13 0.11 0.04 -0.13 -0.04 0.93 0.91 2dc1A1 LEU 77 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.88 2dc1A1 ILE 78 H 0.12 0.73 0.39 -0.55 8.25 8.94 2dc1A1 ILE 78 HA 0.19 0.16 0.87 -0.75 4.18 4.65 2dc1A1 ILE 78 HB 0.04 -0.04 0.22 -0.04 1.89 2.07 2dc1A1 ILE 78 HG12 -0.05 0.00 -0.07 -0.04 1.49 1.33 2dc1A1 ILE 78 HG13 0.05 0.05 -0.16 -0.04 1.21 1.11 2dc1A1 ILE 78 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.73 2dc1A1 ILE 78 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.61 2dc1A1 VAL 79 H 0.12 0.92 0.35 -0.55 8.24 9.08 2dc1A1 VAL 79 HA 0.05 0.10 1.11 -0.75 4.13 4.64 2dc1A1 VAL 79 HB 0.20 0.11 0.00 -0.04 2.12 2.39 2dc1A1 VAL 79 HG13 -0.06 -0.06 -0.36 -0.04 0.97 0.46 2dc1A1 VAL 79 HG23 0.18 0.03 -0.22 -0.04 0.95 0.89 2dc1A1 LEU 80 H -0.00 0.17 0.26 -0.55 8.37 8.25 2dc1A1 LEU 80 HA -0.01 0.20 0.90 -0.75 4.35 4.69 2dc1A1 LEU 80 HB2 -0.01 0.32 0.28 -0.04 1.64 2.19 2dc1A1 LEU 80 HB3 -0.02 -0.10 -0.04 -0.04 1.64 1.44 2dc1A1 LEU 80 HG -0.02 0.05 -0.11 -0.04 1.64 1.52 2dc1A1 LEU 80 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 2dc1A1 LEU 80 HD23 -0.04 0.03 0.03 -0.04 0.89 0.88 2dc1A1 SER 81 H -0.04 0.12 0.05 -0.55 8.46 8.03 2dc1A1 SER 81 HA -0.05 0.13 0.49 -0.75 4.49 4.30 2dc1A1 SER 81 HB2 -0.09 0.11 -0.05 -0.04 3.95 3.88 2dc1A1 SER 81 HB3 -0.09 -0.08 -0.14 -0.04 3.93 3.58 2dc1A1 THR 82 H -0.03 0.65 -0.56 -0.55 8.28 7.79 2dc1A1 THR 82 HA -0.13 0.09 0.16 -0.75 4.39 3.75 2dc1A1 THR 82 HB 0.16 0.08 -0.06 -0.04 4.32 4.45 2dc1A1 THR 82 HG23 0.07 0.05 -0.15 -0.04 1.22 1.15 2dc1A1 GLY 83 H -0.05 0.00 -0.60 -0.55 8.43 7.23 2dc1A1 GLY 83 HA2 0.00 0.12 0.34 -0.51 4.01 3.96 2dc1A1 GLY 83 HA3 -0.03 0.09 0.17 -0.51 4.01 3.72 2dc1A1 ALA 84 H -0.18 0.48 -0.27 -0.55 8.40 7.89 2dc1A1 ALA 84 HA -0.14 0.02 0.40 -0.75 4.34 3.88 2dc1A1 ALA 84 HB3 -0.34 -0.01 0.11 -0.04 1.41 1.13 2dc1A1 PHE 85 H -0.10 0.49 -0.37 -0.55 8.34 7.81 2dc1A1 PHE 85 HA 0.22 0.10 0.46 -0.75 4.62 4.65 2dc1A1 PHE 85 HB2 0.03 0.13 -0.01 -0.04 3.15 3.26 2dc1A1 PHE 85 HB3 0.02 0.03 0.05 -0.04 3.06 3.11 2dc1A1 PHE 85 HD2 0.03 0.01 -0.11 -0.04 7.28 7.18 2dc1A1 PHE 85 HE2 -0.11 0.00 -0.15 -0.04 7.38 7.08 2dc1A1 PHE 85 HZ 0.00 0.02 -0.13 -0.04 7.32 7.17 2dc1A1 ALA 86 H 0.09 0.52 -0.53 -0.55 8.40 7.93 2dc1A1 ALA 86 HA 0.09 0.03 0.32 -0.75 4.34 4.02 2dc1A1 ALA 86 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 2dc1A1 ASP 87 H 0.13 0.27 -0.48 -0.55 8.40 7.77 2dc1A1 ASP 87 HA 0.07 0.07 0.54 -0.75 4.63 4.56 2dc1A1 ASP 87 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 2dc1A1 ASP 87 HB3 0.19 0.11 0.21 -0.04 2.70 3.17 2dc1A1 ARG 88 H 0.07 0.23 0.17 -0.55 8.46 8.38 2dc1A1 ARG 88 HA 0.06 0.17 0.30 -0.75 4.34 4.12 2dc1A1 ARG 88 HB2 0.04 -0.03 0.04 -0.04 1.90 1.90 2dc1A1 ARG 88 HB3 0.03 0.06 0.04 -0.04 1.80 1.88 2dc1A1 ARG 88 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 2dc1A1 ARG 88 HG3 0.04 0.11 0.06 -0.04 1.67 1.84 2dc1A1 ARG 88 HD2 0.04 0.03 0.09 -0.04 3.22 3.33 2dc1A1 ARG 88 HD3 0.05 0.02 0.28 -0.04 3.22 3.53 2dc1A1 ASP 89 H 0.07 0.10 -0.11 -0.55 8.40 7.91 2dc1A1 ASP 89 HA 0.04 0.12 0.41 -0.75 4.63 4.44 2dc1A1 ASP 89 HB2 0.08 -0.04 0.05 -0.04 2.71 2.76 2dc1A1 ASP 89 HB3 0.06 0.06 -0.01 -0.04 2.70 2.78 2dc1A1 PHE 90 H 0.23 0.10 -0.28 -0.55 8.34 7.83 2dc1A1 PHE 90 HA 0.04 0.07 0.42 -0.75 4.62 4.40 2dc1A1 PHE 90 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 2dc1A1 PHE 90 HB3 0.08 0.16 0.12 -0.04 3.06 3.38 2dc1A1 PHE 90 HD2 0.10 0.07 -0.10 -0.04 7.28 7.30 2dc1A1 PHE 90 HE2 -0.08 -0.02 -0.14 -0.04 7.38 7.10 2dc1A1 PHE 90 HZ 0.03 0.09 -0.23 -0.04 7.32 7.17 2dc1A1 LEU 91 H 0.16 0.57 -0.12 -0.55 8.37 8.44 2dc1A1 LEU 91 HA -0.21 -0.04 0.33 -0.75 4.35 3.67 2dc1A1 LEU 91 HB2 0.11 0.06 0.11 -0.04 1.64 1.88 2dc1A1 LEU 91 HB3 0.01 0.12 0.15 -0.04 1.64 1.87 2dc1A1 LEU 91 HG -0.16 0.01 -0.26 -0.04 1.64 1.19 2dc1A1 LEU 91 HD13 -0.64 -0.04 0.01 -0.04 0.93 0.22 2dc1A1 LEU 91 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.75 2dc1A1 SER 92 H -0.04 0.57 -0.20 -0.55 8.46 8.24 2dc1A1 SER 92 HA -0.09 0.05 0.43 -0.75 4.49 4.13 2dc1A1 SER 92 HB2 -0.03 0.02 0.09 -0.04 3.95 4.00 2dc1A1 SER 92 HB3 -0.02 0.08 0.16 -0.04 3.93 4.11 2dc1A1 ARG 93 H -0.06 0.54 -0.11 -0.55 8.46 8.27 2dc1A1 ARG 93 HA -0.04 0.02 0.42 -0.75 4.34 3.98 2dc1A1 ARG 93 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 2dc1A1 ARG 93 HB3 -0.07 0.09 0.17 -0.04 1.80 1.95 2dc1A1 ARG 93 HG2 0.00 -0.03 -0.11 -0.04 1.67 1.49 2dc1A1 ARG 93 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2dc1A1 ARG 93 HD2 0.13 -0.02 -0.02 -0.04 3.22 3.27 2dc1A1 ARG 93 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.22 2dc1A1 VAL 94 H -0.31 0.60 -0.21 -0.55 8.24 7.77 2dc1A1 VAL 94 HA -0.15 -0.00 0.40 -0.75 4.13 3.63 2dc1A1 VAL 94 HB -0.38 0.15 0.09 -0.04 2.12 1.95 2dc1A1 VAL 94 HG13 -0.11 -0.02 -0.18 -0.04 0.97 0.63 2dc1A1 VAL 94 HG23 -0.71 0.01 -0.07 -0.04 0.95 0.14 2dc1A1 ARG 95 H -0.18 0.52 -0.15 -0.55 8.46 8.09 2dc1A1 ARG 95 HA -0.14 0.02 0.46 -0.75 4.34 3.92 2dc1A1 ARG 95 HB2 -0.11 0.10 0.18 -0.04 1.90 2.03 2dc1A1 ARG 95 HB3 -0.10 -0.03 0.04 -0.04 1.80 1.68 2dc1A1 ARG 95 HG2 -0.20 -0.05 0.02 -0.04 1.67 1.39 2dc1A1 ARG 95 HG3 -0.23 0.24 0.06 -0.04 1.67 1.70 2dc1A1 ARG 95 HD2 -0.16 -0.04 -0.05 -0.04 3.22 2.94 2dc1A1 ARG 95 HD3 -0.11 -0.02 -0.04 -0.04 3.22 3.01 2dc1A1 GLU 96 H -0.08 0.48 -0.27 -0.55 8.60 8.18 2dc1A1 GLU 96 HA -0.04 0.03 0.42 -0.75 4.29 3.94 2dc1A1 GLU 96 HB2 -0.04 0.07 0.12 -0.04 2.09 2.19 2dc1A1 GLU 96 HB3 -0.04 0.13 0.16 -0.04 1.99 2.20 2dc1A1 GLU 96 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.24 2dc1A1 GLU 96 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.17 2dc1A1 VAL 97 H -0.05 0.47 -0.13 -0.55 8.24 7.97 2dc1A1 VAL 97 HA -0.02 0.02 0.39 -0.75 4.13 3.77 2dc1A1 VAL 97 HB -0.04 0.10 0.12 -0.04 2.12 2.27 2dc1A1 VAL 97 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2dc1A1 VAL 97 HG23 -0.01 0.06 0.05 -0.04 0.95 1.01 2dc1A1 CYS 98 H -0.06 0.44 -0.25 -0.55 8.50 8.09 2dc1A1 CYS 98 HA -0.03 -0.08 0.34 -0.75 4.58 4.06 2dc1A1 CYS 98 HB2 -0.08 0.09 0.12 -0.04 2.97 3.06 2dc1A1 CYS 98 HB3 -0.07 0.19 -0.01 -0.04 2.97 3.04 2dc1A1 ARG 99 H -0.04 0.39 -0.30 -0.55 8.46 7.96 2dc1A1 ARG 99 HA -0.03 0.02 0.38 -0.75 4.34 3.96 2dc1A1 ARG 99 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 2dc1A1 ARG 99 HB3 -0.03 0.15 0.19 -0.04 1.80 2.07 2dc1A1 ARG 99 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.46 2dc1A1 ARG 99 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 2dc1A1 ARG 99 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2dc1A1 ARG 99 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2dc1A1 LYS 100 H -0.02 0.38 -0.10 -0.55 8.42 8.13 2dc1A1 LYS 100 HA -0.01 0.07 0.52 -0.75 4.32 4.15 2dc1A1 LYS 100 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2dc1A1 LYS 100 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.74 2dc1A1 LYS 100 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.42 2dc1A1 LYS 100 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 2dc1A1 LYS 100 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2dc1A1 LYS 100 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2dc1A1 LYS 100 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2dc1A1 LYS 100 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.92 2dc1A1 THR 101 H -0.01 0.48 -0.08 -0.55 8.28 8.11 2dc1A1 THR 101 HA 0.00 0.12 0.67 -0.75 4.39 4.43 2dc1A1 THR 101 HB 0.01 0.05 0.05 -0.04 4.32 4.39 2dc1A1 THR 101 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2dc1A1 GLY 102 H -0.01 0.53 -0.14 -0.55 8.43 8.26 2dc1A1 GLY 102 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2dc1A1 GLY 102 HA3 -0.00 0.04 0.54 -0.51 4.01 4.08 2dc1A1 ARG 103 H -0.01 -0.01 -0.20 -0.55 8.46 7.68 2dc1A1 ARG 103 HA 0.00 0.14 0.46 -0.75 4.34 4.19 2dc1A1 ARG 103 HB2 -0.01 -0.10 -0.07 -0.04 1.90 1.69 2dc1A1 ARG 103 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.69 2dc1A1 ARG 103 HG2 0.01 0.02 -0.16 -0.04 1.67 1.50 2dc1A1 ARG 103 HG3 0.02 0.10 0.02 -0.04 1.67 1.77 2dc1A1 ARG 103 HD2 0.03 -0.09 -0.32 -0.04 3.22 2.80 2dc1A1 ARG 103 HD3 0.03 -0.11 -0.39 -0.04 3.22 2.72 2dc1A1 ARG 104 H -0.02 0.17 0.17 -0.55 8.46 8.23 2dc1A1 ARG 104 HA -0.15 0.21 0.91 -0.75 4.34 4.55 2dc1A1 ARG 104 HB2 -0.19 -0.03 0.02 -0.04 1.90 1.67 2dc1A1 ARG 104 HB3 -0.61 -0.04 -0.10 -0.04 1.80 1.02 2dc1A1 ARG 104 HG2 -0.15 0.04 -0.09 -0.04 1.67 1.42 2dc1A1 ARG 104 HG3 -0.07 0.12 -0.31 -0.04 1.67 1.36 2dc1A1 ARG 104 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.14 2dc1A1 ARG 104 HD3 -0.24 -0.06 -0.07 -0.04 3.22 2.80 2dc1A1 VAL 105 H -0.24 0.27 0.10 -0.55 8.24 7.82 2dc1A1 VAL 105 HA -0.01 0.25 1.01 -0.75 4.13 4.63 2dc1A1 VAL 105 HB -0.14 0.01 0.09 -0.04 2.12 2.04 2dc1A1 VAL 105 HG13 0.10 -0.03 -0.22 -0.04 0.97 0.79 2dc1A1 VAL 105 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.74 2dc1A1 TYR 106 H 0.18 0.71 0.30 -0.55 8.29 8.93 2dc1A1 TYR 106 HA -0.03 0.17 0.83 -0.75 4.56 4.78 2dc1A1 TYR 106 HB2 0.01 -0.11 0.10 -0.04 3.06 3.02 2dc1A1 TYR 106 HB3 -0.01 0.01 -0.09 -0.04 2.98 2.85 2dc1A1 TYR 106 HD2 0.00 0.00 -0.17 -0.04 7.15 6.95 2dc1A1 TYR 106 HE2 0.01 0.04 -0.11 -0.04 6.85 6.76 2dc1A1 ILE 107 H 0.02 0.25 0.13 -0.55 8.25 8.10 2dc1A1 ILE 107 HA 0.08 0.07 0.75 -0.75 4.18 4.32 2dc1A1 ILE 107 HB -0.06 0.02 0.12 -0.04 1.89 1.94 2dc1A1 ILE 107 HG12 0.08 -0.06 -0.09 -0.04 1.49 1.37 2dc1A1 ILE 107 HG13 -0.06 0.08 -0.07 -0.04 1.21 1.12 2dc1A1 ILE 107 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 2dc1A1 ILE 107 HD13 -0.13 0.01 -0.05 -0.04 0.88 0.68 2dc1A1 ALA 108 H 0.04 0.56 0.28 -0.55 8.40 8.73 2dc1A1 ALA 108 HA -0.01 0.09 0.44 -0.75 4.34 4.10 2dc1A1 ALA 108 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 2dc1A1 SER 109 H -0.04 0.20 0.16 -0.55 8.46 8.23 2dc1A1 SER 109 HA -0.03 0.08 0.33 -0.75 4.49 4.11 2dc1A1 SER 109 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 2dc1A1 SER 109 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2dc1A1 GLY 110 H -0.05 -0.03 -0.54 -0.55 8.43 7.26 2dc1A1 GLY 110 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 2dc1A1 GLY 110 HA3 -0.05 -0.03 0.29 -0.51 4.01 3.71 2dc1A1 ALA 111 H -0.07 0.07 0.12 -0.55 8.40 7.98 2dc1A1 ALA 111 HA -0.02 0.05 0.42 -0.75 4.34 4.03 2dc1A1 ALA 111 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 2dc1A1 ILE 112 H -0.06 0.41 -0.44 -0.55 8.25 7.62 2dc1A1 ILE 112 HA 0.01 0.18 0.82 -0.75 4.18 4.43 2dc1A1 ILE 112 HB -0.02 0.06 0.05 -0.04 1.89 1.93 2dc1A1 ILE 112 HG12 -0.08 -0.06 -0.08 -0.04 1.49 1.23 2dc1A1 ILE 112 HG13 -0.04 0.02 -0.41 -0.04 1.21 0.74 2dc1A1 ILE 112 HG23 -0.15 -0.04 -0.25 -0.04 0.93 0.45 2dc1A1 ILE 112 HD13 -0.05 0.00 -0.18 -0.04 0.88 0.62 2dc1A1 GLY 113 H 0.00 0.23 0.13 -0.55 8.43 8.24 2dc1A1 GLY 113 HA2 -0.02 0.17 0.81 -0.51 4.01 4.46 2dc1A1 GLY 113 HA3 -0.01 0.08 0.28 -0.51 4.01 3.86 2dc1A1 GLY 114 H -0.00 0.16 0.14 -0.55 8.43 8.19 2dc1A1 GLY 114 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2dc1A1 GLY 114 HA3 0.01 0.28 0.70 -0.51 4.01 4.48 2dc1A1 LEU 115 H -0.01 0.14 -0.21 -0.55 8.37 7.75 2dc1A1 LEU 115 HA 0.01 0.11 0.32 -0.75 4.35 4.04 2dc1A1 LEU 115 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.57 2dc1A1 LEU 115 HB3 -0.02 0.10 -0.09 -0.04 1.64 1.59 2dc1A1 LEU 115 HG -0.02 -0.02 -0.16 -0.04 1.64 1.39 2dc1A1 LEU 115 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 2dc1A1 LEU 115 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 2dc1A1 ASP 116 H 0.01 -0.04 -0.26 -0.55 8.40 7.56 2dc1A1 ASP 116 HA 0.07 0.16 0.35 -0.75 4.63 4.46 2dc1A1 ASP 116 HB2 0.02 0.11 -0.06 -0.04 2.71 2.75 2dc1A1 ASP 116 HB3 0.03 0.10 0.05 -0.04 2.70 2.84 2dc1A1 ALA 117 H -0.00 0.01 -0.21 -0.55 8.40 7.66 2dc1A1 ALA 117 HA -0.05 0.11 0.37 -0.75 4.34 4.02 2dc1A1 ALA 117 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2dc1A1 ILE 118 H -0.02 0.45 -0.21 -0.55 8.25 7.92 2dc1A1 ILE 118 HA -0.13 0.03 0.22 -0.75 4.18 3.54 2dc1A1 ILE 118 HB 0.02 -0.01 0.02 -0.04 1.89 1.88 2dc1A1 ILE 118 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.32 2dc1A1 ILE 118 HG13 -0.01 0.10 -0.04 -0.04 1.21 1.22 2dc1A1 ILE 118 HG23 0.02 0.01 -0.31 -0.04 0.93 0.62 2dc1A1 ILE 118 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.64 2dc1A1 PHE 119 H 0.13 0.54 -0.21 -0.55 8.34 8.25 2dc1A1 PHE 119 HA -0.05 0.28 0.45 -0.75 4.62 4.55 2dc1A1 PHE 119 HB2 -0.04 -0.07 0.10 -0.04 3.15 3.10 2dc1A1 PHE 119 HB3 -0.04 0.03 0.09 -0.04 3.06 3.09 2dc1A1 PHE 119 HD2 -0.03 0.15 0.07 -0.04 7.28 7.43 2dc1A1 PHE 119 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.32 2dc1A1 PHE 119 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 2dc1A1 SER 120 H -0.02 0.39 -0.25 -0.55 8.46 8.04 2dc1A1 SER 120 HA -0.23 0.02 0.37 -0.75 4.49 3.90 2dc1A1 SER 120 HB2 -0.12 0.10 0.17 -0.04 3.95 4.07 2dc1A1 SER 120 HB3 -0.10 -0.06 0.02 -0.04 3.93 3.74 2dc1A1 ALA 121 H -0.24 0.47 -0.28 -0.55 8.40 7.81 2dc1A1 ALA 121 HA -0.18 0.13 0.68 -0.75 4.34 4.21 2dc1A1 ALA 121 HB3 -0.69 -0.03 -0.05 -0.04 1.41 0.61 2dc1A1 SER 122 H -0.17 0.42 -0.43 -0.55 8.46 7.73 2dc1A1 SER 122 HA -0.04 -0.03 0.39 -0.75 4.49 4.06 2dc1A1 SER 122 HB2 0.01 0.05 0.02 -0.04 3.95 3.98 2dc1A1 SER 122 HB3 0.02 0.19 0.28 -0.04 3.93 4.38 2dc1A1 GLU 123 H -0.10 0.16 -0.25 -0.55 8.60 7.86 2dc1A1 GLU 123 HA -0.02 0.08 0.40 -0.75 4.29 4.00 2dc1A1 GLU 123 HB2 -0.05 -0.01 0.01 -0.04 2.09 2.01 2dc1A1 GLU 123 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 2dc1A1 GLU 123 HG2 -0.06 0.01 0.04 -0.04 2.34 2.29 2dc1A1 GLU 123 HG3 -0.11 0.04 0.05 -0.04 2.34 2.28 2dc1A1 LEU 124 H 0.00 0.51 -0.36 -0.55 8.37 7.97 2dc1A1 LEU 124 HA 0.06 0.23 0.95 -0.75 4.35 4.84 2dc1A1 LEU 124 HB2 0.18 0.07 0.05 -0.04 1.64 1.89 2dc1A1 LEU 124 HB3 0.16 -0.31 0.22 -0.04 1.64 1.66 2dc1A1 LEU 124 HG 0.03 -0.01 -0.20 -0.04 1.64 1.42 2dc1A1 LEU 124 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.85 2dc1A1 LEU 124 HD23 0.03 0.04 -0.06 -0.04 0.89 0.86 2dc1A1 ILE 125 H 0.06 0.54 -0.15 -0.55 8.25 8.15 2dc1A1 ILE 125 HA 0.26 -0.01 0.67 -0.75 4.18 4.35 2dc1A1 ILE 125 HB 0.05 0.22 0.13 -0.04 1.89 2.26 2dc1A1 ILE 125 HG12 0.11 -0.12 -0.18 -0.04 1.49 1.26 2dc1A1 ILE 125 HG13 -0.02 0.25 -0.27 -0.04 1.21 1.13 2dc1A1 ILE 125 HG23 0.10 -0.04 -0.25 -0.04 0.93 0.69 2dc1A1 ILE 125 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2dc1A1 GLU 126 H 0.10 0.67 0.62 -0.55 8.60 9.44 2dc1A1 GLU 126 HA 0.04 0.22 0.95 -0.75 4.29 4.74 2dc1A1 GLU 126 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2dc1A1 GLU 126 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2dc1A1 GLU 126 HG2 0.04 -0.02 -0.06 -0.04 2.34 2.26 2dc1A1 GLU 126 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 2dc1A1 GLU 127 H 0.07 0.42 0.34 -0.55 8.60 8.89 2dc1A1 GLU 127 HA 0.04 0.13 0.73 -0.75 4.29 4.44 2dc1A1 GLU 127 HB2 0.02 0.07 -0.23 -0.04 2.09 1.91 2dc1A1 GLU 127 HB3 0.03 -0.07 0.04 -0.04 1.99 1.94 2dc1A1 GLU 127 HG2 0.03 -0.03 -0.15 -0.04 2.34 2.14 2dc1A1 GLU 127 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 2dc1A1 ILE 128 H 0.04 0.25 0.14 -0.55 8.25 8.13 2dc1A1 ILE 128 HA 0.06 0.42 0.99 -0.75 4.18 4.90 2dc1A1 ILE 128 HB 0.07 0.07 -0.07 -0.04 1.89 1.91 2dc1A1 ILE 128 HG12 0.04 -0.10 -0.29 -0.04 1.49 1.10 2dc1A1 ILE 128 HG13 0.05 0.11 0.01 -0.04 1.21 1.33 2dc1A1 ILE 128 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 2dc1A1 ILE 128 HD13 0.04 -0.00 -0.10 -0.04 0.88 0.77 2dc1A1 VAL 129 H 0.04 0.61 0.39 -0.55 8.24 8.73 2dc1A1 VAL 129 HA 0.04 0.18 1.09 -0.75 4.13 4.69 2dc1A1 VAL 129 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 2dc1A1 VAL 129 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2dc1A1 VAL 129 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.74 2dc1A1 LEU 130 H 0.05 0.84 0.41 -0.55 8.37 9.12 2dc1A1 LEU 130 HA 0.05 0.31 1.12 -0.75 4.35 5.08 2dc1A1 LEU 130 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.56 2dc1A1 LEU 130 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 2dc1A1 LEU 130 HG 0.08 -0.02 -0.40 -0.04 1.64 1.26 2dc1A1 LEU 130 HD13 0.07 0.03 -0.09 -0.04 0.93 0.90 2dc1A1 LEU 130 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.65 2dc1A1 THR 131 H 0.06 0.64 0.38 -0.55 8.28 8.82 2dc1A1 THR 131 HA 0.05 0.24 1.13 -0.75 4.39 5.06 2dc1A1 THR 131 HB 0.03 -0.04 0.18 -0.04 4.32 4.45 2dc1A1 THR 131 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2dc1A1 THR 132 H 0.04 0.65 0.41 -0.55 8.28 8.83 2dc1A1 THR 132 HA 0.01 0.35 1.23 -0.75 4.39 5.23 2dc1A1 THR 132 HB 0.05 -0.04 0.17 -0.04 4.32 4.46 2dc1A1 THR 132 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 2dc1A1 ARG 133 H -0.11 0.73 0.42 -0.55 8.46 8.94 2dc1A1 ARG 133 HA -0.04 0.32 1.09 -0.75 4.34 4.96 2dc1A1 ARG 133 HB2 -0.02 0.01 -0.07 -0.04 1.90 1.77 2dc1A1 ARG 133 HB3 -0.04 -0.06 0.18 -0.04 1.80 1.84 2dc1A1 ARG 133 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.43 2dc1A1 ARG 133 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 2dc1A1 ARG 133 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2dc1A1 ARG 133 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 2dc1A1 LYS 134 H 0.01 0.67 0.41 -0.55 8.42 8.95 2dc1A1 LYS 134 HA 0.01 0.23 0.89 -0.75 4.32 4.69 2dc1A1 LYS 134 HB2 0.07 0.00 0.14 -0.04 1.87 2.04 2dc1A1 LYS 134 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 2dc1A1 LYS 134 HG2 0.16 0.09 0.03 -0.04 1.46 1.70 2dc1A1 LYS 134 HG3 0.48 0.07 -0.09 -0.04 1.46 1.88 2dc1A1 LYS 134 HD2 0.05 -0.07 -0.17 -0.04 1.69 1.46 2dc1A1 LYS 134 HD3 0.24 0.01 -0.08 -0.04 1.68 1.80 2dc1A1 LYS 134 HE2 0.09 -0.11 -0.01 -0.04 2.99 2.92 2dc1A1 LYS 134 HE3 0.10 0.04 -0.00 -0.04 2.99 3.08 2dc1A1 ASN 135 H 0.03 0.16 0.15 -0.55 8.53 8.33 2dc1A1 ASN 135 HA 0.12 0.21 0.68 -0.75 4.76 5.01 2dc1A1 ASN 135 HB2 -0.03 0.24 0.24 -0.04 2.88 3.29 2dc1A1 ASN 135 HB3 -0.08 -0.07 0.16 -0.04 2.79 2.75 2dc1A1 ASN 135 HD21 -0.10 -0.04 0.05 -0.04 7.03 6.89 2dc1A1 ASN 135 HD22 -0.00 0.37 0.14 -0.04 7.74 8.21 2dc1A1 TRP 136 H 0.39 0.39 0.31 -0.55 7.97 8.51 2dc1A1 TRP 136 HA 0.30 0.12 0.47 -0.75 4.62 4.75 2dc1A1 TRP 136 HB2 0.08 0.15 -0.37 -0.04 3.23 3.05 2dc1A1 TRP 136 HB3 0.05 -0.05 -0.17 -0.04 3.23 3.02 2dc1A1 TRP 136 HD1 0.03 0.13 -0.20 -0.04 7.22 7.13 2dc1A1 TRP 136 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 2dc1A1 TRP 136 HE3 0.06 -0.06 -0.59 -0.04 7.59 6.97 2dc1A1 TRP 136 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 2dc1A1 TRP 136 HZ3 0.03 0.11 -0.18 -0.04 7.13 7.05 2dc1A1 TRP 136 HH2 0.02 0.04 -0.06 -0.04 7.19 7.15 2dc1A1 ARG 137 H -1.19 0.09 -0.17 -0.55 8.46 6.64 2dc1A1 ARG 137 HA -1.16 0.07 0.28 -0.75 4.34 2.77 2dc1A1 ARG 137 HB2 -0.54 -0.03 0.03 -0.04 1.90 1.32 2dc1A1 ARG 137 HB3 -0.50 0.07 -0.03 -0.04 1.80 1.30 2dc1A1 ARG 137 HG2 -1.44 0.05 0.02 -0.04 1.67 0.26 2dc1A1 ARG 137 HG3 -1.67 -0.07 0.04 -0.04 1.67 -0.08 2dc1A1 ARG 137 HD2 -0.35 -0.00 0.01 -0.04 3.22 2.83 2dc1A1 ARG 137 HD3 -0.33 0.03 -0.00 -0.04 3.22 2.88 2dc1A1 GLN 138 H -0.24 0.17 -0.28 -0.55 8.47 7.57 2dc1A1 GLN 138 HA -0.21 0.08 0.45 -0.75 4.36 3.92 2dc1A1 GLN 138 HB2 -0.39 0.01 0.02 -0.04 2.15 1.75 2dc1A1 GLN 138 HB3 -0.27 -0.06 0.07 -0.04 2.02 1.71 2dc1A1 GLN 138 HG2 -0.29 0.14 0.06 -0.04 2.40 2.27 2dc1A1 GLN 138 HG3 -1.53 0.04 -0.08 -0.04 2.39 0.78 2dc1A1 GLN 138 HE21 -0.06 -0.07 0.01 -0.04 6.97 6.81 2dc1A1 GLN 138 HE22 -0.04 0.26 0.05 -0.04 7.69 7.91 2dc1A1 PHE 139 H 0.05 0.23 -0.09 -0.55 8.34 7.98 2dc1A1 PHE 139 HA 0.08 0.09 0.55 -0.75 4.62 4.59 2dc1A1 PHE 139 HB2 0.15 0.17 0.17 -0.04 3.15 3.60 2dc1A1 PHE 139 HB3 0.13 0.01 0.12 -0.04 3.06 3.27 2dc1A1 PHE 139 HD2 0.09 0.06 0.04 -0.04 7.28 7.44 2dc1A1 PHE 139 HE2 -0.15 -0.01 -0.10 -0.04 7.38 7.09 2dc1A1 PHE 139 HZ -0.13 -0.09 -0.08 -0.04 7.32 6.98 2dc1A1 GLY 140 H 0.12 0.24 -0.49 -0.55 8.43 7.76 2dc1A1 GLY 140 HA2 0.26 -0.03 0.25 -0.51 4.01 3.98 2dc1A1 GLY 140 HA3 0.17 0.04 0.33 -0.51 4.01 4.04 2dc1A1 ARG 141 H 0.45 0.18 -0.62 -0.55 8.46 7.92 2dc1A1 ARG 141 HA 0.17 0.05 0.56 -0.75 4.34 4.37 2dc1A1 ARG 141 HB2 0.16 -0.02 -0.13 -0.04 1.90 1.87 2dc1A1 ARG 141 HB3 0.09 0.01 0.04 -0.04 1.80 1.90 2dc1A1 ARG 141 HG2 0.12 0.09 -0.06 -0.04 1.67 1.77 2dc1A1 ARG 141 HG3 0.18 0.16 -0.46 -0.04 1.67 1.51 2dc1A1 ARG 141 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.19 2dc1A1 ARG 141 HD3 0.09 -0.03 -0.03 -0.04 3.22 3.22 2dc1A1 LYS 142 H -0.03 0.15 0.12 -0.55 8.42 8.11 2dc1A1 LYS 142 HA 0.09 0.13 0.82 -0.75 4.32 4.61 2dc1A1 LYS 142 HB2 -0.17 0.01 0.04 -0.04 1.87 1.70 2dc1A1 LYS 142 HB3 -0.10 0.03 0.13 -0.04 1.79 1.81 2dc1A1 LYS 142 HG2 -0.26 -0.07 -0.21 -0.04 1.46 0.88 2dc1A1 LYS 142 HG3 -0.69 -0.01 -0.18 -0.04 1.46 0.54 2dc1A1 LYS 142 HD2 -0.42 0.05 -0.03 -0.04 1.69 1.25 2dc1A1 LYS 142 HD3 -0.31 -0.06 -0.02 -0.04 1.68 1.25 2dc1A1 LYS 142 HE2 -1.48 -0.08 -0.11 -0.04 2.99 1.27 2dc1A1 LYS 142 HE3 -1.67 0.04 -0.09 -0.04 2.99 1.23 2dc1A1 GLY 143 H -0.02 0.53 0.35 -0.55 8.43 8.74 2dc1A1 GLY 143 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.82 2dc1A1 GLY 143 HA3 -0.03 0.24 0.85 -0.51 4.01 4.56 2dc1A1 VAL 144 H -0.03 0.13 0.15 -0.55 8.24 7.94 2dc1A1 VAL 144 HA -0.04 0.07 0.64 -0.75 4.13 4.05 2dc1A1 VAL 144 HB -0.02 0.02 0.15 -0.04 2.12 2.22 2dc1A1 VAL 144 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 2dc1A1 VAL 144 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.91 2dc1A1 ILE 145 H -0.08 0.56 0.46 -0.55 8.25 8.64 2dc1A1 ILE 145 HA 0.04 0.16 0.60 -0.75 4.18 4.23 2dc1A1 ILE 145 HB -0.22 -0.07 0.02 -0.04 1.89 1.57 2dc1A1 ILE 145 HG12 -0.34 0.01 0.01 -0.04 1.49 1.13 2dc1A1 ILE 145 HG13 -1.13 -0.06 -0.08 -0.04 1.21 -0.10 2dc1A1 ILE 145 HG23 0.23 -0.00 -0.07 -0.04 0.93 1.05 2dc1A1 ILE 145 HD13 -0.03 0.04 -0.26 -0.04 0.88 0.59 2dc1A1 PHE 146 H 0.10 0.31 0.24 -0.55 8.34 8.44 2dc1A1 PHE 146 HA 0.09 0.16 0.52 -0.75 4.62 4.64 2dc1A1 PHE 146 HB2 0.43 0.21 -0.13 -0.04 3.15 3.62 2dc1A1 PHE 146 HB3 0.14 -0.13 -0.08 -0.04 3.06 2.95 2dc1A1 PHE 146 HD2 0.11 0.01 -0.24 -0.04 7.28 7.12 2dc1A1 PHE 146 HE2 0.06 0.03 -0.24 -0.04 7.38 7.19 2dc1A1 PHE 146 HZ 0.07 -0.09 -0.18 -0.04 7.32 7.07 2dc1A1 GLU 147 H -1.00 0.28 0.07 -0.55 8.60 7.40 2dc1A1 GLU 147 HA -0.18 0.32 0.97 -0.75 4.29 4.65 2dc1A1 GLU 147 HB2 -0.12 0.00 -0.08 -0.04 2.09 1.86 2dc1A1 GLU 147 HB3 -0.21 -0.00 0.12 -0.04 1.99 1.86 2dc1A1 GLU 147 HG2 -0.10 -0.01 -0.03 -0.04 2.34 2.16 2dc1A1 GLU 147 HG3 -0.11 0.05 -0.09 -0.04 2.34 2.14 2dc1A1 GLY 148 H -0.08 0.74 0.37 -0.55 8.43 8.92 2dc1A1 GLY 148 HA2 -0.09 0.08 0.40 -0.51 4.01 3.89 2dc1A1 GLY 148 HA3 -0.19 0.05 0.54 -0.51 4.01 3.90 2dc1A1 SER 149 H 0.16 0.12 0.21 -0.55 8.46 8.41 2dc1A1 SER 149 HA 0.12 0.32 0.72 -0.75 4.49 4.90 2dc1A1 SER 149 HB2 0.08 0.07 0.13 -0.04 3.95 4.20 2dc1A1 SER 149 HB3 0.08 0.10 0.15 -0.04 3.93 4.23 2dc1A1 ALA 150 H 0.09 0.59 0.13 -0.55 8.40 8.67 2dc1A1 ALA 150 HA 0.07 0.03 0.36 -0.75 4.34 4.04 2dc1A1 ALA 150 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 2dc1A1 SER 151 H 0.07 0.12 -0.14 -0.55 8.46 7.96 2dc1A1 SER 151 HA 0.04 0.13 0.43 -0.75 4.49 4.33 2dc1A1 SER 151 HB2 0.04 0.07 0.00 -0.04 3.95 4.03 2dc1A1 SER 151 HB3 0.04 0.06 0.08 -0.04 3.93 4.08 2dc1A1 GLU 152 H 0.11 0.05 -0.28 -0.55 8.60 7.93 2dc1A1 GLU 152 HA 0.07 0.10 0.41 -0.75 4.29 4.12 2dc1A1 GLU 152 HB2 0.15 -0.01 0.10 -0.04 2.09 2.29 2dc1A1 GLU 152 HB3 0.34 0.07 0.12 -0.04 1.99 2.48 2dc1A1 GLU 152 HG2 0.44 0.02 -0.24 -0.04 2.34 2.53 2dc1A1 GLU 152 HG3 0.17 0.03 0.03 -0.04 2.34 2.52 2dc1A1 ALA 153 H 0.02 0.49 -0.21 -0.55 8.40 8.16 2dc1A1 ALA 153 HA -0.85 0.04 0.29 -0.75 4.34 3.06 2dc1A1 ALA 153 HB3 -0.29 0.02 -0.03 -0.04 1.41 1.07 2dc1A1 ALA 154 H -0.03 0.50 -0.29 -0.55 8.40 8.04 2dc1A1 ALA 154 HA 0.00 0.07 0.27 -0.75 4.34 3.93 2dc1A1 ALA 154 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2dc1A1 GLN 155 H -0.03 0.28 -0.50 -0.55 8.47 7.68 2dc1A1 GLN 155 HA -0.03 0.01 0.42 -0.75 4.36 4.00 2dc1A1 GLN 155 HB2 -0.01 0.19 0.17 -0.04 2.15 2.46 2dc1A1 GLN 155 HB3 -0.02 -0.04 -0.00 -0.04 2.02 1.92 2dc1A1 GLN 155 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 2dc1A1 GLN 155 HG3 0.01 0.21 0.06 -0.04 2.39 2.63 2dc1A1 GLN 155 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2dc1A1 GLN 155 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 2dc1A1 LYS 156 H -0.14 0.35 -0.09 -0.55 8.42 7.99 2dc1A1 LYS 156 HA -0.22 0.12 0.69 -0.75 4.32 4.16 2dc1A1 LYS 156 HB2 -0.40 0.00 0.04 -0.04 1.87 1.48 2dc1A1 LYS 156 HB3 -0.52 -0.01 0.12 -0.04 1.79 1.34 2dc1A1 LYS 156 HG2 -0.10 0.01 -0.05 -0.04 1.46 1.28 2dc1A1 LYS 156 HG3 -0.03 0.03 -0.00 -0.04 1.46 1.41 2dc1A1 LYS 156 HD2 -0.06 0.02 0.02 -0.04 1.69 1.64 2dc1A1 LYS 156 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2dc1A1 LYS 156 HE2 0.39 -0.05 -0.05 -0.04 2.99 3.24 2dc1A1 LYS 156 HE3 0.21 0.01 -0.02 -0.04 2.99 3.15 2dc1A1 PHE 157 H -0.06 0.28 -0.53 -0.55 8.34 7.47 2dc1A1 PHE 157 HA -0.04 0.19 0.78 -0.75 4.62 4.80 2dc1A1 PHE 157 HB2 -0.13 0.08 -0.03 -0.04 3.15 3.03 2dc1A1 PHE 157 HB3 -0.04 -0.16 -0.01 -0.04 3.06 2.80 2dc1A1 PHE 157 HD2 -0.18 -0.02 -0.06 -0.04 7.28 6.98 2dc1A1 PHE 157 HE2 0.09 -0.03 -0.09 -0.04 7.38 7.32 2dc1A1 PHE 157 HZ 0.15 0.06 -0.10 -0.04 7.32 7.39 2dc1A1 PRO 158 HA -0.01 0.07 0.51 -0.51 4.44 4.51 2dc1A1 PRO 158 HB2 -0.03 -0.11 0.02 -0.04 2.28 2.12 2dc1A1 PRO 158 HB3 -0.03 0.11 0.10 -0.04 2.02 2.15 2dc1A1 PRO 158 HG2 -0.01 -0.03 -0.04 -0.04 2.03 1.91 2dc1A1 PRO 158 HG3 -0.04 0.06 0.00 -0.04 2.03 2.01 2dc1A1 PRO 158 HD2 -0.04 0.19 -0.14 -0.04 3.68 3.64 2dc1A1 PRO 158 HD3 -0.06 0.31 -0.20 -0.04 3.65 3.66 2dc1A1 LYS 159 H -0.03 0.09 0.15 -0.55 8.42 8.07 2dc1A1 LYS 159 HA -0.05 -0.19 0.36 -0.75 4.32 3.69 2dc1A1 LYS 159 HB2 -0.04 -0.11 0.25 -0.04 1.87 1.92 2dc1A1 LYS 159 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.70 2dc1A1 LYS 159 HG2 -0.01 0.63 -0.23 -0.04 1.46 1.81 2dc1A1 LYS 159 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.35 2dc1A1 LYS 159 HD2 -0.04 -0.12 -0.06 -0.04 1.69 1.43 2dc1A1 LYS 159 HD3 -0.03 0.02 -0.27 -0.04 1.68 1.36 2dc1A1 LYS 159 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2dc1A1 LYS 159 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2dc1A1 ASN 160 H 0.01 0.39 -0.45 -0.55 8.53 7.93 2dc1A1 ASN 160 HA -0.02 -0.00 0.55 -0.75 4.76 4.53 2dc1A1 ASN 160 HB2 0.05 0.25 -0.21 -0.04 2.88 2.93 2dc1A1 ASN 160 HB3 -0.02 -0.17 0.07 -0.04 2.79 2.63 2dc1A1 ASN 160 HD21 -0.03 -0.05 -0.07 -0.04 7.03 6.83 2dc1A1 ASN 160 HD22 0.05 0.18 -0.18 -0.04 7.74 7.75 2dc1A1 LEU 161 H -0.02 0.16 0.10 -0.55 8.37 8.06 2dc1A1 LEU 161 HA -0.02 -0.03 0.33 -0.75 4.35 3.87 2dc1A1 LEU 161 HB2 -0.01 0.34 -0.15 -0.04 1.64 1.78 2dc1A1 LEU 161 HB3 -0.03 -0.11 0.13 -0.04 1.64 1.59 2dc1A1 LEU 161 HG -0.11 0.08 -0.20 -0.04 1.64 1.36 2dc1A1 LEU 161 HD13 -0.14 0.04 -0.16 -0.04 0.93 0.62 2dc1A1 LEU 161 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.73 2dc1A1 ASN 162 H -0.03 0.12 -0.11 -0.55 8.53 7.97 2dc1A1 ASN 162 HA -0.02 0.12 0.39 -0.75 4.76 4.50 2dc1A1 ASN 162 HB2 -0.04 0.02 0.06 -0.04 2.88 2.89 2dc1A1 ASN 162 HB3 -0.03 0.05 0.05 -0.04 2.79 2.83 2dc1A1 ASN 162 HD21 -0.04 0.07 -0.15 -0.04 7.03 6.87 2dc1A1 ASN 162 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 2dc1A1 VAL 163 H -0.07 0.07 -0.12 -0.55 8.24 7.56 2dc1A1 VAL 163 HA -0.09 0.12 0.28 -0.75 4.13 3.68 2dc1A1 VAL 163 HB -0.20 -0.03 -0.00 -0.04 2.12 1.85 2dc1A1 VAL 163 HG13 -0.21 0.04 -0.25 -0.04 0.97 0.52 2dc1A1 VAL 163 HG23 -0.37 0.02 -0.03 -0.04 0.95 0.53 2dc1A1 ALA 164 H -0.03 0.07 -0.42 -0.55 8.40 7.47 2dc1A1 ALA 164 HA 0.00 0.07 0.29 -0.75 4.34 3.94 2dc1A1 ALA 164 HB3 0.01 0.06 -0.01 -0.04 1.41 1.42 2dc1A1 ALA 165 H 0.00 0.24 -0.36 -0.55 8.40 7.74 2dc1A1 ALA 165 HA 0.04 0.07 0.35 -0.75 4.34 4.05 2dc1A1 ALA 165 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 2dc1A1 THR 166 H 0.00 0.57 -0.14 -0.55 8.28 8.17 2dc1A1 THR 166 HA 0.02 0.06 0.34 -0.75 4.39 4.05 2dc1A1 THR 166 HB -0.03 0.04 0.05 -0.04 4.32 4.34 2dc1A1 THR 166 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.99 2dc1A1 LEU 167 H -0.01 0.56 -0.21 -0.55 8.37 8.17 2dc1A1 LEU 167 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2dc1A1 LEU 167 HB2 0.01 0.07 0.06 -0.04 1.64 1.73 2dc1A1 LEU 167 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.52 2dc1A1 LEU 167 HG -0.03 0.07 -0.05 -0.04 1.64 1.59 2dc1A1 LEU 167 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 2dc1A1 LEU 167 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.72 2dc1A1 SER 168 H 0.02 0.40 -0.33 -0.55 8.46 8.00 2dc1A1 SER 168 HA 0.03 0.13 0.55 -0.75 4.49 4.45 2dc1A1 SER 168 HB2 0.03 0.13 0.13 -0.04 3.95 4.20 2dc1A1 SER 168 HB3 0.03 0.00 0.03 -0.04 3.93 3.96 2dc1A1 ILE 169 H 0.01 0.43 -0.15 -0.55 8.25 7.99 2dc1A1 ILE 169 HA -0.00 0.07 0.41 -0.75 4.18 3.90 2dc1A1 ILE 169 HB -0.03 0.02 0.11 -0.04 1.89 1.94 2dc1A1 ILE 169 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 2dc1A1 ILE 169 HG13 0.04 0.18 0.00 -0.04 1.21 1.39 2dc1A1 ILE 169 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.65 2dc1A1 ILE 169 HD13 0.06 -0.04 -0.12 -0.04 0.88 0.73 2dc1A1 ALA 170 H -0.01 0.50 -0.15 -0.55 8.40 8.20 2dc1A1 ALA 170 HA 0.01 0.07 0.39 -0.75 4.34 4.05 2dc1A1 ALA 170 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 2dc1A1 SER 171 H 0.05 0.46 -0.16 -0.55 8.46 8.26 2dc1A1 SER 171 HA 0.06 0.16 0.55 -0.75 4.49 4.51 2dc1A1 SER 171 HB2 0.04 -0.02 0.01 -0.04 3.95 3.94 2dc1A1 SER 171 HB3 0.04 -0.07 0.03 -0.04 3.93 3.89 2dc1A1 GLY 172 H 0.05 0.44 -0.22 -0.55 8.43 8.15 2dc1A1 GLY 172 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 2dc1A1 GLY 172 HA3 0.04 0.10 0.48 -0.51 4.01 4.12 2dc1A1 LYS 173 H 0.04 0.05 -0.20 -0.55 8.42 7.76 2dc1A1 LYS 173 HA 0.03 0.21 0.83 -0.75 4.32 4.63 2dc1A1 LYS 173 HB2 0.04 -0.10 -0.15 -0.04 1.87 1.62 2dc1A1 LYS 173 HB3 0.04 -0.05 -0.09 -0.04 1.79 1.65 2dc1A1 LYS 173 HG2 0.04 0.21 -0.40 -0.04 1.46 1.26 2dc1A1 LYS 173 HG3 0.04 -0.05 -0.23 -0.04 1.46 1.18 2dc1A1 LYS 173 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.55 2dc1A1 LYS 173 HD3 0.03 0.07 -0.05 -0.04 1.68 1.68 2dc1A1 LYS 173 HE2 0.03 0.11 -0.05 -0.04 2.99 3.04 2dc1A1 LYS 173 HE3 0.04 0.30 0.01 -0.04 2.99 3.30 2dc1A1 ASP 174 H 0.04 0.23 0.05 -0.55 8.40 8.16 2dc1A1 ASP 174 HA 0.04 0.09 0.67 -0.75 4.63 4.68 2dc1A1 ASP 174 HB2 0.04 0.09 0.12 -0.04 2.71 2.91 2dc1A1 ASP 174 HB3 0.04 0.04 0.25 -0.04 2.70 2.99 2dc1A1 VAL 175 H 0.04 0.35 -0.02 -0.55 8.24 8.06 2dc1A1 VAL 175 HA 0.05 0.15 0.30 -0.75 4.13 3.87 2dc1A1 VAL 175 HB 0.04 -0.09 0.02 -0.04 2.12 2.05 2dc1A1 VAL 175 HG13 0.05 0.03 -0.28 -0.04 0.97 0.73 2dc1A1 VAL 175 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 2dc1A1 LYS 176 H 0.05 0.45 0.39 -0.55 8.42 8.75 2dc1A1 LYS 176 HA 0.08 0.10 0.71 -0.75 4.32 4.45 2dc1A1 LYS 176 HB2 0.04 -0.05 0.27 -0.04 1.87 2.09 2dc1A1 LYS 176 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 2dc1A1 LYS 176 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 2dc1A1 LYS 176 HG3 0.04 0.04 0.13 -0.04 1.46 1.62 2dc1A1 LYS 176 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 2dc1A1 LYS 176 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2dc1A1 LYS 176 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2dc1A1 LYS 176 HE3 0.02 0.02 0.03 -0.04 2.99 3.03 2dc1A1 VAL 177 H 0.15 1.09 0.50 -0.55 8.24 9.44 2dc1A1 VAL 177 HA 0.10 0.33 1.22 -0.75 4.13 5.03 2dc1A1 VAL 177 HB 0.31 -0.01 -0.10 -0.04 2.12 2.27 2dc1A1 VAL 177 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 2dc1A1 VAL 177 HG23 0.09 0.02 -0.27 -0.04 0.95 0.75 2dc1A1 ARG 178 H 0.08 0.53 0.35 -0.55 8.46 8.87 2dc1A1 ARG 178 HA 0.07 0.32 1.09 -0.75 4.34 5.07 2dc1A1 ARG 178 HB2 0.02 0.00 0.00 -0.04 1.90 1.88 2dc1A1 ARG 178 HB3 0.03 -0.05 0.26 -0.04 1.80 2.00 2dc1A1 ARG 178 HG2 0.00 0.00 -0.20 -0.04 1.67 1.44 2dc1A1 ARG 178 HG3 -0.01 0.04 0.07 -0.04 1.67 1.72 2dc1A1 ARG 178 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2dc1A1 ARG 178 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 2dc1A1 LEU 179 H 0.13 0.65 0.31 -0.55 8.37 8.91 2dc1A1 LEU 179 HA -0.02 0.15 1.04 -0.75 4.35 4.76 2dc1A1 LEU 179 HB2 -0.04 -0.05 0.00 -0.04 1.64 1.52 2dc1A1 LEU 179 HB3 -0.03 -0.05 0.16 -0.04 1.64 1.67 2dc1A1 LEU 179 HG -0.37 0.05 -0.22 -0.04 1.64 1.06 2dc1A1 LEU 179 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 2dc1A1 LEU 179 HD23 -0.38 0.00 -0.09 -0.04 0.89 0.38 2dc1A1 VAL 180 H -0.08 0.86 0.48 -0.55 8.24 8.95 2dc1A1 VAL 180 HA -0.11 0.19 1.17 -0.75 4.13 4.62 2dc1A1 VAL 180 HB -0.04 0.01 0.14 -0.04 2.12 2.19 2dc1A1 VAL 180 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.63 2dc1A1 VAL 180 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.65 2dc1A1 ALA 181 H -0.13 0.68 0.31 -0.55 8.40 8.72 2dc1A1 ALA 181 HA -0.01 0.26 0.89 -0.75 4.34 4.72 2dc1A1 ALA 181 HB3 -0.07 -0.05 0.21 -0.04 1.41 1.47 2dc1A1 ASP 182 H 0.15 0.67 0.35 -0.55 8.40 9.03 2dc1A1 ASP 182 HA 0.07 0.17 0.88 -0.75 4.63 4.99 2dc1A1 ASP 182 HB2 0.03 0.02 -0.32 -0.04 2.71 2.40 2dc1A1 ASP 182 HB3 0.06 -0.01 -0.17 -0.04 2.70 2.53 2dc1A1 GLU 183 H 0.08 0.22 0.08 -0.55 8.60 8.42 2dc1A1 GLU 183 HA 0.40 0.08 0.63 -0.75 4.29 4.64 2dc1A1 GLU 183 HB2 0.05 0.01 0.21 -0.04 2.09 2.32 2dc1A1 GLU 183 HB3 0.11 0.05 0.19 -0.04 1.99 2.30 2dc1A1 GLU 183 HG2 -0.08 -0.06 0.00 -0.04 2.34 2.16 2dc1A1 GLU 183 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 2dc1A1 VAL 184 H 0.14 0.44 -0.23 -0.55 8.24 8.04 2dc1A1 VAL 184 HA 0.05 0.20 0.93 -0.75 4.13 4.55 2dc1A1 VAL 184 HB 0.02 -0.02 0.04 -0.04 2.12 2.11 2dc1A1 VAL 184 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 2dc1A1 VAL 184 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 2dc1A1 GLU 185 H 0.02 0.16 0.16 -0.55 8.60 8.39 2dc1A1 GLU 185 HA -0.00 0.16 0.77 -0.75 4.29 4.46 2dc1A1 GLU 185 HB2 0.02 0.01 0.04 -0.04 2.09 2.11 2dc1A1 GLU 185 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2dc1A1 GLU 185 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 2dc1A1 GLU 185 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2dc1A1 GLU 186 H 0.00 0.00 -0.00 -0.55 8.60 8.05 2dc1A1 GLU 186 HA -0.01 0.29 1.01 -0.75 4.29 4.82 2dc1A1 GLU 186 HB2 -0.01 -0.08 -0.05 -0.04 2.09 1.91 2dc1A1 GLU 186 HB3 -0.01 0.09 -0.10 -0.04 1.99 1.94 2dc1A1 GLU 186 HG2 -0.00 0.06 -0.16 -0.04 2.34 2.20 2dc1A1 GLU 186 HG3 -0.00 -0.15 -0.34 -0.04 2.34 1.80 2dc1A1 ASN 187 H -0.03 0.57 0.25 -0.55 8.53 8.77 2dc1A1 ASN 187 HA -0.09 0.18 0.92 -0.75 4.76 5.02 2dc1A1 ASN 187 HB2 -0.03 -0.12 0.17 -0.04 2.88 2.85 2dc1A1 ASN 187 HB3 -0.12 -0.02 0.04 -0.04 2.79 2.65 2dc1A1 ASN 187 HD21 -0.02 0.28 -0.38 -0.04 7.03 6.88 2dc1A1 ASN 187 HD22 0.01 -0.24 -0.28 -0.04 7.74 7.18 2dc1A1 ILE 188 H -0.16 0.79 0.42 -0.55 8.25 8.75 2dc1A1 ILE 188 HA -0.11 0.33 1.24 -0.75 4.18 4.88 2dc1A1 ILE 188 HB -0.07 -0.05 0.23 -0.04 1.89 1.96 2dc1A1 ILE 188 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 2dc1A1 ILE 188 HG13 -0.05 0.06 -0.20 -0.04 1.21 0.98 2dc1A1 ILE 188 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.77 2dc1A1 ILE 188 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2dc1A1 HIS 189 H -0.00 0.64 0.47 -0.55 8.41 8.98 2dc1A1 HIS 189 HA 0.01 0.23 1.08 -0.75 4.63 5.19 2dc1A1 HIS 189 HB2 0.00 0.00 0.16 -0.04 3.26 3.39 2dc1A1 HIS 189 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.13 2dc1A1 HIS 189 HD2 -0.01 0.18 -0.04 -0.04 6.97 7.06 2dc1A1 HIS 189 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 2dc1A1 GLU 190 H 0.09 0.53 0.38 -0.55 8.60 9.05 2dc1A1 GLU 190 HA 0.05 0.33 1.23 -0.75 4.29 5.14 2dc1A1 GLU 190 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 2dc1A1 GLU 190 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 2dc1A1 GLU 190 HG2 0.03 0.02 -0.09 -0.04 2.34 2.25 2dc1A1 GLU 190 HG3 0.02 -0.03 -0.28 -0.04 2.34 2.00 2dc1A1 ILE 191 H 0.04 0.78 0.45 -0.55 8.25 8.97 2dc1A1 ILE 191 HA 0.04 0.38 1.29 -0.75 4.18 5.14 2dc1A1 ILE 191 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 2dc1A1 ILE 191 HG12 0.03 0.01 -0.15 -0.04 1.49 1.33 2dc1A1 ILE 191 HG13 0.05 -0.12 -0.43 -0.04 1.21 0.66 2dc1A1 ILE 191 HG23 0.04 0.02 -0.18 -0.04 0.93 0.76 2dc1A1 ILE 191 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 2dc1A1 LEU 192 H 0.04 0.58 0.41 -0.55 8.37 8.86 2dc1A1 LEU 192 HA 0.05 0.23 1.09 -0.75 4.35 4.97 2dc1A1 LEU 192 HB2 0.03 -0.06 0.15 -0.04 1.64 1.72 2dc1A1 LEU 192 HB3 0.03 0.05 0.03 -0.04 1.64 1.70 2dc1A1 LEU 192 HG 0.03 -0.07 -0.27 -0.04 1.64 1.30 2dc1A1 LEU 192 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 2dc1A1 LEU 192 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2dc1A1 VAL 193 H 0.09 0.62 0.40 -0.55 8.24 8.79 2dc1A1 VAL 193 HA 0.10 0.33 1.16 -0.75 4.13 4.97 2dc1A1 VAL 193 HB 0.25 -0.06 0.05 -0.04 2.12 2.32 2dc1A1 VAL 193 HG13 0.22 0.01 -0.08 -0.04 0.97 1.08 2dc1A1 VAL 193 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 2dc1A1 ARG 194 H 0.11 0.66 0.45 -0.55 8.46 9.13 2dc1A1 ARG 194 HA -0.15 0.28 1.12 -0.75 4.34 4.84 2dc1A1 ARG 194 HB2 -0.00 -0.06 0.10 -0.04 1.90 1.90 2dc1A1 ARG 194 HB3 -0.07 0.05 0.08 -0.04 1.80 1.82 2dc1A1 ARG 194 HG2 -0.05 0.05 0.05 -0.04 1.67 1.68 2dc1A1 ARG 194 HG3 0.00 -0.09 -0.33 -0.04 1.67 1.21 2dc1A1 ARG 194 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2dc1A1 ARG 194 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.15 2dc1A1 GLY 195 H -0.45 0.68 0.43 -0.55 8.43 8.55 2dc1A1 GLY 195 HA2 -0.02 0.03 0.55 -0.51 4.01 4.06 2dc1A1 GLY 195 HA3 0.12 0.32 0.67 -0.51 4.01 4.62 2dc1A1 GLU 196 H 0.06 0.47 0.29 -0.55 8.60 8.87 2dc1A1 GLU 196 HA -0.05 0.07 0.49 -0.75 4.29 4.05 2dc1A1 GLU 196 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 2dc1A1 GLU 196 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 2dc1A1 GLU 196 HG2 0.01 0.02 0.06 -0.04 2.34 2.40 2dc1A1 GLU 196 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 2dc1A1 PHE 197 H 0.05 0.06 -0.46 -0.55 8.34 7.44 2dc1A1 PHE 197 HA -0.01 0.14 0.58 -0.75 4.62 4.59 2dc1A1 PHE 197 HB2 -0.01 0.00 -0.00 -0.04 3.15 3.10 2dc1A1 PHE 197 HB3 -0.01 0.00 -0.02 -0.04 3.06 2.98 2dc1A1 PHE 197 HD2 -0.00 0.03 -0.30 -0.04 7.28 6.96 2dc1A1 PHE 197 HE2 0.00 -0.02 -0.46 -0.04 7.38 6.87 2dc1A1 PHE 197 HZ 0.01 -0.06 -0.42 -0.04 7.32 6.81 2dc1A1 GLY 198 H -0.77 0.37 -0.17 -0.55 8.43 7.31 2dc1A1 GLY 198 HA2 -0.27 0.04 0.27 -0.51 4.01 3.54 2dc1A1 GLY 198 HA3 -0.24 0.16 0.88 -0.51 4.01 4.30 2dc1A1 GLU 199 H -0.14 0.27 0.21 -0.55 8.60 8.39 2dc1A1 GLU 199 HA -0.21 0.28 1.05 -0.75 4.29 4.66 2dc1A1 GLU 199 HB2 -0.04 -0.04 0.01 -0.04 2.09 1.98 2dc1A1 GLU 199 HB3 -0.03 0.03 0.14 -0.04 1.99 2.09 2dc1A1 GLU 199 HG2 -0.12 0.03 -0.04 -0.04 2.34 2.17 2dc1A1 GLU 199 HG3 -0.14 -0.10 -0.32 -0.04 2.34 1.73 2dc1A1 MET 200 H 0.12 0.63 0.37 -0.55 8.47 9.04 2dc1A1 MET 200 HA 0.09 0.11 0.70 -0.75 4.52 4.67 2dc1A1 MET 200 HB2 0.10 -0.01 0.04 -0.04 2.15 2.24 2dc1A1 MET 200 HB3 0.24 0.09 -0.25 -0.04 2.03 2.07 2dc1A1 MET 200 HG2 0.27 0.01 -0.08 -0.04 2.63 2.79 2dc1A1 MET 200 HG3 0.10 -0.03 -0.24 -0.04 2.56 2.35 2dc1A1 MET 200 HE3 0.03 -0.01 -0.09 -0.04 2.10 2.00 2dc1A1 GLU 201 H 0.05 0.26 0.21 -0.55 8.60 8.58 2dc1A1 GLU 201 HA 0.05 0.36 1.12 -0.75 4.29 5.06 2dc1A1 GLU 201 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 2dc1A1 GLU 201 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 2dc1A1 GLU 201 HG2 0.03 -0.06 -0.29 -0.04 2.34 1.98 2dc1A1 GLU 201 HG3 0.03 0.07 -0.04 -0.04 2.34 2.36 2dc1A1 ILE 202 H 0.04 0.70 0.39 -0.55 8.25 8.83 2dc1A1 ILE 202 HA 0.03 0.17 0.98 -0.75 4.18 4.61 2dc1A1 ILE 202 HB 0.03 -0.07 0.14 -0.04 1.89 1.96 2dc1A1 ILE 202 HG12 0.03 0.00 -0.10 -0.04 1.49 1.37 2dc1A1 ILE 202 HG13 0.04 -0.07 -0.52 -0.04 1.21 0.62 2dc1A1 ILE 202 HG23 0.02 0.06 -0.11 -0.04 0.93 0.86 2dc1A1 ILE 202 HD13 0.02 0.05 -0.04 -0.04 0.88 0.88 2dc1A1 ARG 203 H 0.03 0.26 0.18 -0.55 8.46 8.38 2dc1A1 ARG 203 HA 0.04 0.28 1.19 -0.75 4.34 5.09 2dc1A1 ARG 203 HB2 0.02 -0.01 0.11 -0.04 1.90 1.99 2dc1A1 ARG 203 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2dc1A1 ARG 203 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 2dc1A1 ARG 203 HG3 0.02 -0.05 -0.32 -0.04 1.67 1.28 2dc1A1 ARG 203 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2dc1A1 ARG 203 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2dc1A1 VAL 204 H 0.05 0.78 0.41 -0.55 8.24 8.93 2dc1A1 VAL 204 HA 0.02 0.18 1.05 -0.75 4.13 4.63 2dc1A1 VAL 204 HB 0.10 0.00 0.25 -0.04 2.12 2.42 2dc1A1 VAL 204 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 2dc1A1 VAL 204 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.79 2dc1A1 ARG 205 H 0.01 0.24 0.10 -0.55 8.46 8.27 2dc1A1 ARG 205 HA -0.02 0.14 0.81 -0.75 4.34 4.52 2dc1A1 ARG 205 HB2 0.00 0.00 -0.01 -0.04 1.90 1.85 2dc1A1 ARG 205 HB3 0.00 0.01 0.18 -0.04 1.80 1.95 2dc1A1 ARG 205 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2dc1A1 ARG 205 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.56 2dc1A1 ARG 205 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2dc1A1 ARG 205 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2dc1A1 ASN 206 H -0.02 0.81 0.21 -0.55 8.53 8.98 2dc1A1 ASN 206 HA 0.02 0.12 0.83 -0.75 4.76 4.97 2dc1A1 ASN 206 HB2 0.01 0.10 0.22 -0.04 2.88 3.17 2dc1A1 ASN 206 HB3 0.03 -0.14 0.04 -0.04 2.79 2.68 2dc1A1 ASN 206 HD21 0.12 0.58 0.17 -0.04 7.03 7.86 2dc1A1 ASN 206 HD22 0.16 -0.07 0.09 -0.04 7.74 7.88 2dc1A1 ARG 207 H 0.04 0.10 0.25 -0.55 8.46 8.30 2dc1A1 ARG 207 HA 0.00 0.20 0.66 -0.75 4.34 4.45 2dc1A1 ARG 207 HB2 0.03 0.03 0.16 -0.04 1.90 2.08 2dc1A1 ARG 207 HB3 0.08 -0.13 0.18 -0.04 1.80 1.89 2dc1A1 ARG 207 HG2 -0.04 0.20 -0.03 -0.04 1.67 1.77 2dc1A1 ARG 207 HG3 -0.01 0.03 0.10 -0.04 1.67 1.75 2dc1A1 ARG 207 HD2 0.01 -0.01 0.04 -0.04 3.22 3.23 2dc1A1 ARG 207 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.10 2dc1A1 PRO 208 HA -0.01 0.06 0.64 -0.51 4.44 4.61 2dc1A1 PRO 208 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.22 2dc1A1 PRO 208 HB3 -0.04 0.22 0.16 -0.04 2.02 2.32 2dc1A1 PRO 208 HG2 -0.03 0.19 0.14 -0.04 2.03 2.29 2dc1A1 PRO 208 HG3 -0.02 -0.09 0.05 -0.04 2.03 1.92 2dc1A1 PRO 208 HD2 -0.02 0.10 0.33 -0.04 3.68 4.04 2dc1A1 PRO 208 HD3 -0.01 0.14 0.54 -0.04 3.65 4.27 2dc1A1 MET 209 H -0.04 0.60 0.21 -0.55 8.47 8.69 2dc1A1 MET 209 HA -0.17 0.09 0.59 -0.75 4.52 4.27 2dc1A1 MET 209 HB2 -0.05 0.06 0.03 -0.04 2.15 2.15 2dc1A1 MET 209 HB3 -0.08 -0.08 -0.03 -0.04 2.03 1.80 2dc1A1 MET 209 HG2 -0.05 0.02 -0.05 -0.04 2.63 2.51 2dc1A1 MET 209 HG3 0.01 0.07 -0.36 -0.04 2.56 2.24 2dc1A1 MET 209 HE3 -0.03 0.02 -0.06 -0.04 2.10 1.99 2dc1A1 ARG 210 H -0.12 0.16 0.13 -0.55 8.46 8.07 2dc1A1 ARG 210 HA -0.07 0.14 0.32 -0.75 4.34 3.98 2dc1A1 ARG 210 HB2 -0.07 -0.09 0.15 -0.04 1.90 1.85 2dc1A1 ARG 210 HB3 -0.05 0.06 -0.01 -0.04 1.80 1.76 2dc1A1 ARG 210 HG2 -0.06 0.05 0.05 -0.04 1.67 1.67 2dc1A1 ARG 210 HG3 -0.10 -0.01 0.11 -0.04 1.67 1.63 2dc1A1 ARG 210 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 2dc1A1 ARG 210 HD3 -0.04 0.02 0.02 -0.04 3.22 3.17 2dc1A1 GLU 211 H -0.06 0.05 -0.09 -0.55 8.60 7.95 2dc1A1 GLU 211 HA -0.05 0.14 0.36 -0.75 4.29 3.99 2dc1A1 GLU 211 HB2 -0.05 -0.13 0.04 -0.04 2.09 1.91 2dc1A1 GLU 211 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.92 2dc1A1 GLU 211 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.28 2dc1A1 GLU 211 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 2dc1A1 ASN 212 H -0.05 0.21 -0.70 -0.55 8.53 7.44 2dc1A1 ASN 212 HA -0.05 0.20 0.58 -0.75 4.76 4.73 2dc1A1 ASN 212 HB2 -0.05 0.11 -0.08 -0.04 2.88 2.82 2dc1A1 ASN 212 HB3 -0.04 -0.14 0.09 -0.04 2.79 2.66 2dc1A1 ASN 212 HD21 -0.04 0.06 0.01 -0.04 7.03 7.02 2dc1A1 ASN 212 HD22 -0.04 -0.09 0.03 -0.04 7.74 7.60 2dc1A1 PRO 213 HA -0.05 0.09 0.38 -0.51 4.44 4.35 2dc1A1 PRO 213 HB2 -0.08 -0.02 0.01 -0.04 2.28 2.14 2dc1A1 PRO 213 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 2dc1A1 PRO 213 HG2 -0.07 0.03 0.07 -0.04 2.03 2.02 2dc1A1 PRO 213 HG3 -0.06 0.13 0.07 -0.04 2.03 2.13 2dc1A1 PRO 213 HD2 -0.07 0.06 0.15 -0.04 3.68 3.78 2dc1A1 PRO 213 HD3 -0.06 0.30 0.00 -0.04 3.65 3.86 2dc1A1 LYS 214 H -0.06 0.04 -0.52 -0.55 8.42 7.33 2dc1A1 LYS 214 HA -0.06 0.10 0.49 -0.75 4.32 4.10 2dc1A1 LYS 214 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.75 2dc1A1 LYS 214 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 2dc1A1 LYS 214 HG2 -0.13 0.03 -0.00 -0.04 1.46 1.32 2dc1A1 LYS 214 HG3 -0.09 -0.02 0.01 -0.04 1.46 1.32 2dc1A1 LYS 214 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.57 2dc1A1 LYS 214 HD3 -0.12 -0.00 0.01 -0.04 1.68 1.53 2dc1A1 LYS 214 HE2 -0.20 -0.02 0.01 -0.04 2.99 2.73 2dc1A1 LYS 214 HE3 -0.13 0.01 0.01 -0.04 2.99 2.84 2dc1A1 THR 215 H -0.04 0.56 -0.08 -0.55 8.28 8.17 2dc1A1 THR 215 HA -0.01 0.07 0.82 -0.75 4.39 4.52 2dc1A1 THR 215 HB -0.03 0.09 0.13 -0.04 4.32 4.47 2dc1A1 THR 215 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.91 2dc1A1 SER 216 H 0.02 0.08 0.17 -0.55 8.46 8.18 2dc1A1 SER 216 HA 0.02 0.24 0.51 -0.75 4.49 4.51 2dc1A1 SER 216 HB2 0.03 -0.12 0.16 -0.04 3.95 3.98 2dc1A1 SER 216 HB3 0.03 -0.06 0.06 -0.04 3.93 3.92 2dc1A1 TYR 217 H 0.10 0.78 0.29 -0.55 8.29 8.91 2dc1A1 TYR 217 HA -0.18 0.01 0.36 -0.75 4.56 4.01 2dc1A1 TYR 217 HB2 -0.10 0.15 0.01 -0.04 3.06 3.08 2dc1A1 TYR 217 HB3 -0.10 -0.02 0.13 -0.04 2.98 2.96 2dc1A1 TYR 217 HD2 -0.22 -0.04 0.04 -0.04 7.15 6.89 2dc1A1 TYR 217 HE2 -0.54 0.03 -0.02 -0.04 6.85 6.28 2dc1A1 LEU 218 H -0.03 0.13 -0.17 -0.55 8.37 7.75 2dc1A1 LEU 218 HA -0.28 0.09 0.33 -0.75 4.35 3.73 2dc1A1 LEU 218 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 2dc1A1 LEU 218 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.48 2dc1A1 LEU 218 HG -0.08 0.20 -0.21 -0.04 1.64 1.51 2dc1A1 LEU 218 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.74 2dc1A1 LEU 218 HD23 -0.03 0.01 -0.29 -0.04 0.89 0.54 2dc1A1 ALA 219 H -0.07 0.27 -0.54 -0.55 8.40 7.52 2dc1A1 ALA 219 HA -0.08 0.06 0.13 -0.75 4.34 3.70 2dc1A1 ALA 219 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 2dc1A1 ALA 220 H -0.16 0.37 -0.21 -0.55 8.40 7.85 2dc1A1 ALA 220 HA -0.09 0.02 0.45 -0.75 4.34 3.97 2dc1A1 ALA 220 HB3 -0.27 0.03 0.08 -0.04 1.41 1.21 2dc1A1 LEU 221 H -0.42 0.39 -0.14 -0.55 8.37 7.66 2dc1A1 LEU 221 HA -0.32 0.06 0.38 -0.75 4.35 3.71 2dc1A1 LEU 221 HB2 -0.33 0.10 0.12 -0.04 1.64 1.50 2dc1A1 LEU 221 HB3 -0.27 0.01 0.01 -0.04 1.64 1.34 2dc1A1 LEU 221 HG -1.04 0.09 -0.02 -0.04 1.64 0.62 2dc1A1 LEU 221 HD13 -0.55 -0.01 -0.07 -0.04 0.93 0.26 2dc1A1 LEU 221 HD23 -0.38 0.01 -0.04 -0.04 0.89 0.43 2dc1A1 SER 222 H -0.18 0.50 -0.30 -0.55 8.46 7.94 2dc1A1 SER 222 HA -0.13 0.03 0.34 -0.75 4.49 3.98 2dc1A1 SER 222 HB2 -0.08 -0.20 0.11 -0.04 3.95 3.74 2dc1A1 SER 222 HB3 -0.10 0.32 0.10 -0.04 3.93 4.21 2dc1A1 VAL 223 H -0.16 0.38 -0.47 -0.55 8.24 7.45 2dc1A1 VAL 223 HA -0.12 0.01 0.46 -0.75 4.13 3.72 2dc1A1 VAL 223 HB -0.15 0.21 0.08 -0.04 2.12 2.23 2dc1A1 VAL 223 HG13 -0.13 -0.00 -0.15 -0.04 0.97 0.65 2dc1A1 VAL 223 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.82 2dc1A1 THR 224 H -0.39 0.35 -0.17 -0.55 8.28 7.53 2dc1A1 THR 224 HA -0.81 0.05 0.35 -0.75 4.39 3.23 2dc1A1 THR 224 HB -1.73 0.03 0.04 -0.04 4.32 2.63 2dc1A1 THR 224 HG23 -1.24 0.01 0.02 -0.04 1.22 -0.03 2dc1A1 ARG 225 H -0.20 0.29 -0.35 -0.55 8.46 7.64 2dc1A1 ARG 225 HA -0.05 0.06 0.41 -0.75 4.34 4.01 2dc1A1 ARG 225 HB2 -0.06 -0.02 0.07 -0.04 1.90 1.85 2dc1A1 ARG 225 HB3 -0.10 0.16 0.17 -0.04 1.80 1.99 2dc1A1 ARG 225 HG2 -0.05 0.04 -0.26 -0.04 1.67 1.35 2dc1A1 ARG 225 HG3 -0.03 -0.05 -0.12 -0.04 1.67 1.43 2dc1A1 ARG 225 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 2dc1A1 ARG 225 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.13 2dc1A1 ILE 226 H -0.13 0.29 -0.16 -0.55 8.25 7.70 2dc1A1 ILE 226 HA -0.11 0.04 0.36 -0.75 4.18 3.72 2dc1A1 ILE 226 HB -0.14 0.10 0.12 -0.04 1.89 1.93 2dc1A1 ILE 226 HG12 -0.06 0.02 -0.02 -0.04 1.49 1.38 2dc1A1 ILE 226 HG13 -0.08 0.07 0.10 -0.04 1.21 1.26 2dc1A1 ILE 226 HG23 -0.35 0.00 -0.16 -0.04 0.93 0.38 2dc1A1 ILE 226 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2dc1A1 LEU 227 H -0.16 0.48 -0.12 -0.55 8.37 8.03 2dc1A1 LEU 227 HA -0.03 0.04 0.30 -0.75 4.35 3.91 2dc1A1 LEU 227 HB2 -0.20 0.02 0.07 -0.04 1.64 1.49 2dc1A1 LEU 227 HB3 -0.21 0.05 -0.06 -0.04 1.64 1.38 2dc1A1 LEU 227 HG -0.18 0.08 -0.04 -0.04 1.64 1.46 2dc1A1 LEU 227 HD13 -0.28 -0.02 -0.15 -0.04 0.93 0.44 2dc1A1 LEU 227 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 2dc1A1 ARG 228 H 0.05 0.55 -0.24 -0.55 8.46 8.26 2dc1A1 ARG 228 HA 0.31 0.06 0.45 -0.75 4.34 4.41 2dc1A1 ARG 228 HB2 0.10 0.08 0.19 -0.04 1.90 2.22 2dc1A1 ARG 228 HB3 0.14 -0.05 -0.00 -0.04 1.80 1.84 2dc1A1 ARG 228 HG2 0.37 0.01 0.03 -0.04 1.67 2.04 2dc1A1 ARG 228 HG3 0.48 0.04 0.05 -0.04 1.67 2.20 2dc1A1 ARG 228 HD2 0.17 -0.04 -0.02 -0.04 3.22 3.30 2dc1A1 ARG 228 HD3 0.36 -0.02 -0.03 -0.04 3.22 3.50 2dc1A1 ASN 229 H 0.02 0.51 -0.14 -0.55 8.53 8.37 2dc1A1 ASN 229 HA 0.03 0.03 0.38 -0.75 4.76 4.45 2dc1A1 ASN 229 HB2 -0.04 0.09 0.15 -0.04 2.88 3.05 2dc1A1 ASN 229 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.72 2dc1A1 ASN 229 HD21 0.00 -0.28 -0.03 -0.04 7.03 6.69 2dc1A1 ASN 229 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 2dc1A1 LEU 230 H 0.01 0.36 -0.33 -0.55 8.37 7.85 2dc1A1 LEU 230 HA 0.01 0.03 0.45 -0.75 4.35 4.08 2dc1A1 LEU 230 HB2 0.05 0.13 0.09 -0.04 1.64 1.87 2dc1A1 LEU 230 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.58 2dc1A1 LEU 230 HG -0.21 0.10 -0.03 -0.04 1.64 1.46 2dc1A1 LEU 230 HD13 -0.15 -0.04 -0.13 -0.04 0.93 0.57 2dc1A1 LEU 230 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 2dc1A1 LYS 231 H 0.11 0.23 -0.23 -0.55 8.42 7.98 2dc1A1 LYS 231 HA 0.03 0.09 0.62 -0.75 4.32 4.31 2dc1A1 LYS 231 HB2 0.12 -0.02 0.06 -0.04 1.87 1.99 2dc1A1 LYS 231 HB3 0.14 0.02 0.13 -0.04 1.79 2.03 2dc1A1 LYS 231 HG2 -0.04 -0.05 -0.12 -0.04 1.46 1.21 2dc1A1 LYS 231 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.39 2dc1A1 LYS 231 HD2 -0.58 0.01 -0.02 -0.04 1.69 1.06 2dc1A1 LYS 231 HD3 -0.12 -0.05 -0.03 -0.04 1.68 1.44 2dc1A1 LYS 231 HE2 -0.16 -0.08 -0.02 -0.04 2.99 2.68 2dc1A1 LYS 231 HE3 -0.26 0.02 -0.00 -0.04 2.99 2.71 2dc1A1 GLU 232 H 0.06 0.46 -0.04 -0.55 8.60 8.53 2dc1A1 GLU 232 HA 0.02 0.15 0.80 -0.75 4.29 4.51 2dc1A1 GLU 232 HB2 0.05 0.12 -0.02 -0.04 2.09 2.20 2dc1A1 GLU 232 HB3 0.03 -0.25 0.13 -0.04 1.99 1.86 2dc1A1 GLU 232 HG2 0.08 0.18 0.05 -0.04 2.34 2.62 2dc1A1 GLU 232 HG3 0.06 -0.10 0.00 -0.04 2.34 2.26 2dc1A1 GLY 233 H 0.02 0.01 0.13 -0.55 8.43 8.04 2dc1A1 GLY 233 HA2 0.02 0.17 0.53 -0.51 4.01 4.21 2dc1A1 GLY 233 HA3 0.01 -0.06 0.32 -0.51 4.01 3.78 2dc1A1 LEU 234 H 0.02 0.01 0.07 -0.55 8.37 7.92 2dc1A1 LEU 234 HA 0.02 0.10 0.58 -0.75 4.35 4.29 2dc1A1 LEU 234 HB2 0.02 -0.05 0.12 -0.04 1.64 1.69 2dc1A1 LEU 234 HB3 0.02 -0.00 -0.13 -0.04 1.64 1.49 2dc1A1 LEU 234 HG 0.02 0.05 0.01 -0.04 1.64 1.68 2dc1A1 LEU 234 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2dc1A1 LEU 234 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2dc1A1 VAL 235 H 0.02 0.20 0.15 -0.55 8.24 8.06 2dc1A1 VAL 235 HA 0.03 0.13 0.82 -0.75 4.13 4.36 2dc1A1 VAL 235 HB 0.03 -0.03 0.11 -0.04 2.12 2.18 2dc1A1 VAL 235 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 2dc1A1 VAL 235 HG23 0.03 0.11 -0.12 -0.04 0.95 0.93 2dc1A1 VAL 236 H 0.02 0.15 -0.01 -0.55 8.24 7.85 2dc1A1 VAL 236 HA 0.02 0.25 0.67 -0.75 4.13 4.31 2dc1A1 VAL 236 HB 0.02 0.06 -0.13 -0.04 2.12 2.03 2dc1A1 VAL 236 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 2dc1A1 VAL 236 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92