============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 5 1.000 -7.977 35.644 46.234 -99.200 -91.000 TYR 7 0.840 -9.922 36.782 41.186 -99.200 -91.000 PHE 16 1.000 7.520 30.229 37.724 -99.200 -91.000 TRP 20 1.040 6.378 39.087 44.896 -99.200 -91.000 TRP6 20 1.020 4.779 39.190 46.618 -99.200 -91.000 HIS 24 0.900 8.020 41.046 47.682 -99.200 -91.000 TYR 31 0.840 -2.659 30.421 44.494 -99.200 -91.000 TYR 53 0.840 -2.079 35.759 30.825 -99.200 -91.000 TYR 58 0.840 -9.782 41.305 33.560 -99.200 -91.000 PHE 94 1.000 -11.053 48.797 39.313 -99.200 -91.000 TYR 102 0.840 5.032 37.652 29.016 -99.200 -91.000 HIS 110 0.900 8.393 27.288 19.318 -99.200 -91.000 TRP 136 1.040 20.523 5.745 7.438 -99.200 -91.000 TRP6 136 1.020 21.888 5.814 5.530 -99.200 -91.000 HIS 156 0.900 12.004 42.577 22.549 -99.200 -91.000 PHE 161 1.000 15.921 33.496 13.918 -99.200 -91.000 PHE 168 1.000 22.204 25.585 15.302 -99.200 -91.000 TYR 175 0.840 13.828 45.825 5.485 -99.200 -91.000 PHE 178 1.000 16.912 52.710 15.110 -99.200 -91.000 TYR 188 0.840 25.165 41.468 11.915 -99.200 -91.000 TYR 189 0.840 19.996 46.474 9.906 -99.200 -91.000 TYR 197 0.840 10.768 39.346 1.015 -99.200 -91.000 HIS 206 0.900 12.034 37.073 14.671 -99.200 -91.000 HIS 215 0.900 -2.666 38.948 4.545 -99.200 -91.000 PHE 255 1.000 13.261 21.640 2.465 -99.200 -91.000 PHE 257 1.000 3.978 28.818 7.357 -99.200 -91.000 TYR 262 0.840 -4.956 30.047 10.454 -99.200 -91.000 PHE 269 1.000 -3.352 28.733 16.702 -99.200 -91.000 TRP 273 1.040 -10.822 23.840 18.545 -99.200 -91.000 TRP6 273 1.020 -12.852 24.993 18.263 -99.200 -91.000 PHE 278 1.000 -9.514 21.888 13.437 -99.200 -91.000 HIS 297 0.900 0.680 33.858 19.814 -99.200 -91.000 PHE 300 1.000 3.009 32.404 26.267 -99.200 -91.000 TYR 301 0.840 3.037 27.281 28.716 -99.200 -91.000 HIS 304 0.900 14.288 33.982 31.918 -99.200 -91.000 PHE 314 1.000 2.060 37.256 42.994 -99.200 -91.000 PHE 337 1.000 6.842 47.578 18.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dldA1 MET 1 HA 0.04 -0.07 0.30 -0.75 4.52 4.03 2dldA1 MET 1 HB2 0.02 -0.05 0.08 -0.04 2.15 2.17 2dldA1 MET 1 HB3 0.02 -0.03 0.07 -0.04 2.03 2.06 2dldA1 MET 1 HG2 0.02 -0.03 -0.03 -0.04 2.63 2.55 2dldA1 MET 1 HG3 0.03 0.03 -0.16 -0.04 2.56 2.43 2dldA1 MET 1 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 2dldA1 THR 2 H 0.05 0.24 0.32 -0.55 8.28 8.34 2dldA1 THR 2 HA 0.04 0.16 0.71 -0.75 4.39 4.54 2dldA1 THR 2 HB 0.08 -0.17 0.11 -0.04 4.32 4.30 2dldA1 THR 2 HG23 0.06 0.01 0.01 -0.04 1.22 1.25 2dldA1 LYS 3 H 0.04 0.16 0.28 -0.55 8.42 8.34 2dldA1 LYS 3 HA 0.07 0.55 1.11 -0.75 4.32 5.29 2dldA1 LYS 3 HB2 0.05 0.05 -0.00 -0.04 1.87 1.93 2dldA1 LYS 3 HB3 0.05 -0.09 0.35 -0.04 1.79 2.05 2dldA1 LYS 3 HG2 0.12 -0.08 -0.33 -0.04 1.46 1.12 2dldA1 LYS 3 HG3 0.12 0.06 0.05 -0.04 1.46 1.64 2dldA1 LYS 3 HD2 0.04 0.04 -0.12 -0.04 1.69 1.61 2dldA1 LYS 3 HD3 0.02 0.12 -0.22 -0.04 1.68 1.56 2dldA1 LYS 3 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.92 2dldA1 LYS 3 HE3 0.18 -0.04 -0.07 -0.04 2.99 3.02 2dldA1 VAL 4 H 0.04 0.62 0.37 -0.55 8.24 8.72 2dldA1 VAL 4 HA 0.01 0.29 0.93 -0.75 4.13 4.61 2dldA1 VAL 4 HB -0.32 -0.09 0.01 -0.04 2.12 1.68 2dldA1 VAL 4 HG13 -0.17 -0.01 -0.04 -0.04 0.97 0.71 2dldA1 VAL 4 HG23 -0.09 0.04 -0.09 -0.04 0.95 0.76 2dldA1 PHE 5 H 0.16 0.51 0.28 -0.55 8.34 8.73 2dldA1 PHE 5 HA 0.03 0.50 1.08 -0.75 4.62 5.48 2dldA1 PHE 5 HB2 0.10 0.05 -0.04 -0.04 3.15 3.22 2dldA1 PHE 5 HB3 0.27 -0.09 -0.04 -0.04 3.06 3.15 2dldA1 PHE 5 HD2 0.12 -0.06 -0.10 -0.04 7.28 7.20 2dldA1 PHE 5 HE2 -0.12 -0.14 -0.16 -0.04 7.38 6.92 2dldA1 PHE 5 HZ -0.08 -0.00 0.00 -0.04 7.32 7.20 2dldA1 ALA 6 H -0.59 0.49 0.39 -0.55 8.40 8.15 2dldA1 ALA 6 HA 0.07 0.41 1.05 -0.75 4.34 5.11 2dldA1 ALA 6 HB3 -0.05 -0.06 0.01 -0.04 1.41 1.27 2dldA1 TYR 7 H 0.26 0.88 0.50 -0.55 8.29 9.39 2dldA1 TYR 7 HA 0.07 0.16 0.89 -0.75 4.56 4.92 2dldA1 TYR 7 HB2 0.14 0.02 -0.01 -0.04 3.06 3.16 2dldA1 TYR 7 HB3 0.12 -0.16 -0.08 -0.04 2.98 2.82 2dldA1 TYR 7 HD2 0.13 0.02 -0.49 -0.04 7.15 6.77 2dldA1 TYR 7 HE2 0.34 -0.01 -0.28 -0.04 6.85 6.86 2dldA1 ALA 8 H 0.03 0.31 -0.04 -0.55 8.40 8.16 2dldA1 ALA 8 HA 0.06 0.14 0.17 -0.75 4.34 3.96 2dldA1 ALA 8 HB3 0.10 -0.04 0.24 -0.04 1.41 1.66 2dldA1 ILE 9 H 0.07 0.25 -0.05 -0.55 8.25 7.96 2dldA1 ILE 9 HA 0.08 -0.03 0.37 -0.75 4.18 3.85 2dldA1 ILE 9 HB 0.25 0.09 0.14 -0.04 1.89 2.33 2dldA1 ILE 9 HG12 -0.19 0.02 -0.07 -0.04 1.49 1.21 2dldA1 ILE 9 HG13 -0.06 -0.04 -0.09 -0.04 1.21 0.97 2dldA1 ILE 9 HG23 0.13 -0.00 -0.13 -0.04 0.93 0.88 2dldA1 ILE 9 HD13 0.07 -0.00 -0.27 -0.04 0.88 0.63 2dldA1 ARG 10 H 0.10 0.10 0.25 -0.55 8.46 8.36 2dldA1 ARG 10 HA 0.08 0.17 0.51 -0.75 4.34 4.35 2dldA1 ARG 10 HB2 0.13 -0.08 0.10 -0.04 1.90 2.01 2dldA1 ARG 10 HB3 0.11 -0.11 0.17 -0.04 1.80 1.92 2dldA1 ARG 10 HG2 0.09 0.08 0.05 -0.04 1.67 1.86 2dldA1 ARG 10 HG3 0.15 0.10 0.12 -0.04 1.67 2.01 2dldA1 ARG 10 HD2 0.13 -0.01 0.05 -0.04 3.22 3.34 2dldA1 ARG 10 HD3 0.12 0.05 0.03 -0.04 3.22 3.38 2dldA1 LYS 11 H 0.06 0.19 0.18 -0.55 8.42 8.31 2dldA1 LYS 11 HA 0.05 0.17 0.52 -0.75 4.32 4.31 2dldA1 LYS 11 HB2 0.03 0.08 0.11 -0.04 1.87 2.05 2dldA1 LYS 11 HB3 0.04 -0.00 0.17 -0.04 1.79 1.96 2dldA1 LYS 11 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 2dldA1 LYS 11 HG3 0.01 0.05 -0.90 -0.04 1.46 0.58 2dldA1 LYS 11 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2dldA1 LYS 11 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 2dldA1 LYS 11 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.95 2dldA1 LYS 11 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78 2dldA1 ASP 12 H 0.07 0.07 -0.11 -0.55 8.40 7.88 2dldA1 ASP 12 HA -0.02 0.15 0.43 -0.75 4.63 4.44 2dldA1 ASP 12 HB2 0.11 0.01 -0.05 -0.04 2.71 2.75 2dldA1 ASP 12 HB3 0.04 0.05 0.06 -0.04 2.70 2.82 2dldA1 GLU 13 H 0.06 0.18 -0.77 -0.55 8.60 7.52 2dldA1 GLU 13 HA 0.35 0.13 0.68 -0.75 4.29 4.69 2dldA1 GLU 13 HB2 0.02 0.16 -0.02 -0.04 2.09 2.22 2dldA1 GLU 13 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 2dldA1 GLU 13 HG2 0.14 -0.00 -0.18 -0.04 2.34 2.25 2dldA1 GLU 13 HG3 0.11 -0.14 0.05 -0.04 2.34 2.32 2dldA1 GLU 14 H -0.02 0.26 -0.18 -0.55 8.60 8.11 2dldA1 GLU 14 HA -0.17 0.01 0.31 -0.75 4.29 3.69 2dldA1 GLU 14 HB2 -0.04 0.40 0.25 -0.04 2.09 2.67 2dldA1 GLU 14 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 2dldA1 GLU 14 HG2 0.21 -0.03 0.02 -0.04 2.34 2.51 2dldA1 GLU 14 HG3 0.12 0.08 0.07 -0.04 2.34 2.56 2dldA1 PRO 15 HA -0.13 0.06 0.35 -0.51 4.44 4.21 2dldA1 PRO 15 HB2 -0.61 0.03 -0.08 -0.04 2.28 1.58 2dldA1 PRO 15 HB3 -0.22 0.04 0.05 -0.04 2.02 1.85 2dldA1 PRO 15 HG2 -0.31 0.04 -0.00 -0.04 2.03 1.72 2dldA1 PRO 15 HG3 -0.16 0.05 0.04 -0.04 2.03 1.91 2dldA1 PRO 15 HD2 -0.30 0.09 -0.34 -0.04 3.68 3.09 2dldA1 PRO 15 HD3 -0.13 0.20 0.13 -0.04 3.65 3.81 2dldA1 PHE 16 H -0.48 0.30 -0.33 -0.55 8.34 7.28 2dldA1 PHE 16 HA -0.05 0.04 0.50 -0.75 4.62 4.36 2dldA1 PHE 16 HB2 -0.18 0.10 0.17 -0.04 3.15 3.19 2dldA1 PHE 16 HB3 -0.13 -0.01 0.14 -0.04 3.06 3.02 2dldA1 PHE 16 HD2 -0.08 -0.03 0.07 -0.04 7.28 7.21 2dldA1 PHE 16 HE2 -0.06 0.05 0.02 -0.04 7.38 7.35 2dldA1 PHE 16 HZ -0.06 -0.12 0.04 -0.04 7.32 7.13 2dldA1 LEU 17 H -0.12 0.52 -0.08 -0.55 8.37 8.15 2dldA1 LEU 17 HA -0.45 -0.01 0.26 -0.75 4.35 3.40 2dldA1 LEU 17 HB2 -0.36 -0.08 0.01 -0.04 1.64 1.17 2dldA1 LEU 17 HB3 -0.22 0.31 0.11 -0.04 1.64 1.79 2dldA1 LEU 17 HG 0.34 -0.02 -0.11 -0.04 1.64 1.81 2dldA1 LEU 17 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.50 2dldA1 LEU 17 HD23 -0.10 0.02 -0.33 -0.04 0.89 0.44 2dldA1 ASN 18 H -0.01 0.27 -0.47 -0.55 8.53 7.77 2dldA1 ASN 18 HA 0.12 0.10 0.51 -0.75 4.76 4.73 2dldA1 ASN 18 HB2 -0.00 0.29 0.25 -0.04 2.88 3.38 2dldA1 ASN 18 HB3 0.04 -0.01 0.02 -0.04 2.79 2.80 2dldA1 ASN 18 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 2dldA1 ASN 18 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2dldA1 GLU 19 H 0.07 0.51 0.10 -0.55 8.60 8.73 2dldA1 GLU 19 HA 0.08 0.03 0.34 -0.75 4.29 3.98 2dldA1 GLU 19 HB2 0.14 0.13 0.19 -0.04 2.09 2.50 2dldA1 GLU 19 HB3 0.11 -0.02 -0.03 -0.04 1.99 2.00 2dldA1 GLU 19 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 2dldA1 GLU 19 HG3 0.03 0.06 0.10 -0.04 2.34 2.49 2dldA1 TRP 20 H 0.31 0.44 -0.39 -0.55 7.97 7.79 2dldA1 TRP 20 HA 0.16 0.07 0.62 -0.75 4.62 4.72 2dldA1 TRP 20 HB2 0.05 -0.06 0.03 -0.04 3.23 3.21 2dldA1 TRP 20 HB3 0.07 0.04 0.00 -0.04 3.23 3.30 2dldA1 TRP 20 HD1 0.08 -0.02 -0.02 -0.04 7.22 7.22 2dldA1 TRP 20 HE1 -0.26 0.01 -0.31 -0.04 10.20 9.60 2dldA1 TRP 20 HE3 0.24 0.24 -1.05 -0.04 7.59 6.98 2dldA1 TRP 20 HZ2 -0.42 0.06 -0.09 -0.04 7.44 6.95 2dldA1 TRP 20 HZ3 0.00 0.06 -0.09 -0.04 7.13 7.06 2dldA1 TRP 20 HH2 -0.15 0.02 -0.09 -0.04 7.19 6.94 2dldA1 LYS 21 H 0.53 0.32 -0.20 -0.55 8.42 8.52 2dldA1 LYS 21 HA 0.46 0.00 0.63 -0.75 4.32 4.66 2dldA1 LYS 21 HB2 0.41 0.19 0.29 -0.04 1.87 2.72 2dldA1 LYS 21 HB3 0.25 -0.02 0.02 -0.04 1.79 2.00 2dldA1 LYS 21 HG2 0.71 -0.07 -0.02 -0.04 1.46 2.04 2dldA1 LYS 21 HG3 0.28 -0.04 0.02 -0.04 1.46 1.68 2dldA1 LYS 21 HD2 0.31 0.03 -0.08 -0.04 1.69 1.91 2dldA1 LYS 21 HD3 0.20 -0.01 -0.02 -0.04 1.68 1.81 2dldA1 LYS 21 HE2 0.20 0.00 0.26 -0.04 2.99 3.42 2dldA1 LYS 21 HE3 0.17 0.03 0.03 -0.04 2.99 3.18 2dldA1 GLU 22 H 0.18 2.36 0.32 -0.55 8.60 10.92 2dldA1 GLU 22 HA 0.06 -0.05 0.22 -0.75 4.29 3.77 2dldA1 GLU 22 HB2 0.06 -0.15 -0.16 -0.04 2.09 1.80 2dldA1 GLU 22 HB3 0.08 -0.10 0.17 -0.04 1.99 2.10 2dldA1 GLU 22 HG2 0.01 0.06 -0.32 -0.04 2.34 2.06 2dldA1 GLU 22 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 2dldA1 ALA 23 H 0.01 0.27 -0.56 -0.55 8.40 7.58 2dldA1 ALA 23 HA -0.08 0.09 0.72 -0.75 4.34 4.31 2dldA1 ALA 23 HB3 -0.12 -0.03 0.07 -0.04 1.41 1.29 2dldA1 HIS 24 H -0.28 0.44 -0.17 -0.55 8.41 7.87 2dldA1 HIS 24 HA -0.37 -0.00 0.38 -0.75 4.63 3.88 2dldA1 HIS 24 HB2 -1.70 0.30 0.32 -0.04 3.26 2.14 2dldA1 HIS 24 HB3 -0.84 -0.13 0.26 -0.04 3.20 2.45 2dldA1 HIS 24 HD2 -0.31 -0.01 -0.01 -0.04 6.97 6.59 2dldA1 HIS 24 HE1 -0.25 -0.07 -0.04 -0.04 7.75 7.35 2dldA1 LYS 25 H -0.14 0.71 -0.02 -0.55 8.42 8.42 2dldA1 LYS 25 HA -0.02 0.00 0.24 -0.75 4.32 3.78 2dldA1 LYS 25 HB2 -0.08 -0.12 0.11 -0.04 1.87 1.73 2dldA1 LYS 25 HB3 -0.04 0.00 -0.05 -0.04 1.79 1.66 2dldA1 LYS 25 HG2 -0.08 0.30 0.17 -0.04 1.46 1.81 2dldA1 LYS 25 HG3 -0.08 -0.08 0.13 -0.04 1.46 1.39 2dldA1 LYS 25 HD2 -0.04 -0.03 0.07 -0.04 1.69 1.65 2dldA1 LYS 25 HD3 -0.03 -0.07 0.03 -0.04 1.68 1.57 2dldA1 LYS 25 HE2 -0.01 0.08 0.05 -0.04 2.99 3.06 2dldA1 LYS 25 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 2dldA1 ASP 26 H -0.04 0.02 -0.15 -0.55 8.40 7.68 2dldA1 ASP 26 HA 0.01 0.15 0.75 -0.75 4.63 4.79 2dldA1 ASP 26 HB2 0.01 0.07 0.09 -0.04 2.71 2.84 2dldA1 ASP 26 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 2dldA1 ILE 27 H 0.05 0.49 0.07 -0.55 8.25 8.31 2dldA1 ILE 27 HA 0.09 0.12 0.74 -0.75 4.18 4.38 2dldA1 ILE 27 HB 0.31 -0.01 -0.09 -0.04 1.89 2.06 2dldA1 ILE 27 HG12 0.08 -0.10 0.00 -0.04 1.49 1.43 2dldA1 ILE 27 HG13 0.12 -0.01 0.02 -0.04 1.21 1.30 2dldA1 ILE 27 HG23 0.15 0.01 -0.10 -0.04 0.93 0.96 2dldA1 ILE 27 HD13 0.15 -0.00 -0.07 -0.04 0.88 0.91 2dldA1 ASP 28 H 0.09 0.28 0.31 -0.55 8.40 8.53 2dldA1 ASP 28 HA 0.10 0.09 0.88 -0.75 4.63 4.94 2dldA1 ASP 28 HB2 0.06 -0.14 0.25 -0.04 2.71 2.85 2dldA1 ASP 28 HB3 0.07 0.14 0.48 -0.04 2.70 3.35 2dldA1 VAL 29 H 0.12 0.23 0.18 -0.55 8.24 8.22 2dldA1 VAL 29 HA 0.02 0.25 1.08 -0.75 4.13 4.73 2dldA1 VAL 29 HB 0.18 0.02 0.07 -0.04 2.12 2.34 2dldA1 VAL 29 HG13 -0.11 -0.03 -0.19 -0.04 0.97 0.60 2dldA1 VAL 29 HG23 0.15 -0.00 -0.34 -0.04 0.95 0.72 2dldA1 ASP 30 H 0.07 0.58 0.35 -0.55 8.40 8.85 2dldA1 ASP 30 HA 0.20 0.05 0.72 -0.75 4.63 4.85 2dldA1 ASP 30 HB2 0.37 0.03 -0.01 -0.04 2.71 3.06 2dldA1 ASP 30 HB3 0.68 0.07 0.05 -0.04 2.70 3.46 2dldA1 TYR 31 H 0.26 0.11 0.13 -0.55 8.29 8.24 2dldA1 TYR 31 HA -1.12 0.07 1.09 -0.75 4.56 3.84 2dldA1 TYR 31 HB2 -0.27 -0.15 0.30 -0.04 3.06 2.90 2dldA1 TYR 31 HB3 -0.22 -0.04 0.06 -0.04 2.98 2.73 2dldA1 TYR 31 HD2 -0.10 -0.05 0.05 -0.04 7.15 7.01 2dldA1 TYR 31 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 2dldA1 THR 32 H -0.14 0.33 0.32 -0.55 8.28 8.24 2dldA1 THR 32 HA -0.28 0.04 0.35 -0.75 4.39 3.74 2dldA1 THR 32 HB -0.16 0.07 -0.28 -0.04 4.32 3.91 2dldA1 THR 32 HG23 -0.05 -0.04 0.10 -0.04 1.22 1.19 2dldA1 ASP 33 H -0.08 0.11 0.18 -0.55 8.40 8.06 2dldA1 ASP 33 HA -0.01 0.20 0.91 -0.75 4.63 4.98 2dldA1 ASP 33 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.74 2dldA1 ASP 33 HB3 -0.02 0.01 -0.11 -0.04 2.70 2.54 2dldA1 LYS 34 H -0.01 0.05 0.09 -0.55 8.42 7.99 2dldA1 LYS 34 HA 0.02 0.05 0.62 -0.75 4.32 4.26 2dldA1 LYS 34 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 2dldA1 LYS 34 HB3 0.07 0.03 0.09 -0.04 1.79 1.93 2dldA1 LYS 34 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 2dldA1 LYS 34 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 2dldA1 LYS 34 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 2dldA1 LYS 34 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2dldA1 LYS 34 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2dldA1 LYS 34 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 2dldA1 LEU 35 H 0.04 0.06 0.14 -0.55 8.37 8.06 2dldA1 LEU 35 HA 0.13 0.05 0.36 -0.75 4.35 4.13 2dldA1 LEU 35 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.54 2dldA1 LEU 35 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.62 2dldA1 LEU 35 HG -0.02 -0.01 0.08 -0.04 1.64 1.65 2dldA1 LEU 35 HD13 -0.09 0.00 0.07 -0.04 0.93 0.87 2dldA1 LEU 35 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 2dldA1 LEU 36 H 0.21 0.12 -0.05 -0.55 8.37 8.10 2dldA1 LEU 36 HA 0.16 0.07 0.35 -0.75 4.35 4.18 2dldA1 LEU 36 HB2 -0.04 -0.01 -0.03 -0.04 1.64 1.52 2dldA1 LEU 36 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 2dldA1 LEU 36 HG -0.38 -0.01 -0.21 -0.04 1.64 0.99 2dldA1 LEU 36 HD13 -2.12 0.03 -0.17 -0.04 0.93 -1.37 2dldA1 LEU 36 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 2dldA1 THR 37 H 0.09 0.15 0.14 -0.55 8.28 8.12 2dldA1 THR 37 HA -0.01 0.28 0.79 -0.75 4.39 4.69 2dldA1 THR 37 HB 0.01 0.00 0.10 -0.04 4.32 4.39 2dldA1 THR 37 HG23 0.03 0.16 -0.15 -0.04 1.22 1.21 2dldA1 PRO 38 HA -0.01 0.08 0.39 -0.51 4.44 4.38 2dldA1 PRO 38 HB2 -0.00 0.08 0.04 -0.04 2.28 2.36 2dldA1 PRO 38 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.97 2dldA1 PRO 38 HG2 -0.01 0.08 0.09 -0.04 2.03 2.14 2dldA1 PRO 38 HG3 -0.02 -0.06 0.10 -0.04 2.03 2.01 2dldA1 PRO 38 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 2dldA1 PRO 38 HD3 -0.03 0.27 0.21 -0.04 3.65 4.06 2dldA1 GLU 39 H 0.01 0.02 -0.41 -0.55 8.60 7.67 2dldA1 GLU 39 HA 0.01 0.14 0.21 -0.75 4.29 3.90 2dldA1 GLU 39 HB2 0.01 0.05 0.02 -0.04 2.09 2.12 2dldA1 GLU 39 HB3 0.01 -0.09 0.05 -0.04 1.99 1.92 2dldA1 GLU 39 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.21 2dldA1 GLU 39 HG3 0.04 0.09 -0.70 -0.04 2.34 1.72 2dldA1 THR 40 H 0.05 -0.12 -0.07 -0.55 8.28 7.60 2dldA1 THR 40 HA 0.10 0.11 0.50 -0.75 4.39 4.34 2dldA1 THR 40 HB 0.28 -0.05 -0.07 -0.04 4.32 4.44 2dldA1 THR 40 HG23 0.25 0.02 -0.01 -0.04 1.22 1.45 2dldA1 ALA 41 H 0.01 0.99 -0.20 -0.55 8.40 8.66 2dldA1 ALA 41 HA -0.14 -0.06 0.23 -0.75 4.34 3.63 2dldA1 ALA 41 HB3 -0.02 0.04 -0.33 -0.04 1.41 1.06 2dldA1 LYS 42 H 0.03 0.15 -0.73 -0.55 8.42 7.31 2dldA1 LYS 42 HA 0.01 0.11 0.25 -0.75 4.32 3.94 2dldA1 LYS 42 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.80 2dldA1 LYS 42 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2dldA1 LYS 42 HG2 0.02 0.16 -0.02 -0.04 1.46 1.58 2dldA1 LYS 42 HG3 0.01 -0.09 0.06 -0.04 1.46 1.40 2dldA1 LYS 42 HD2 0.01 0.13 -0.03 -0.04 1.69 1.76 2dldA1 LYS 42 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 2dldA1 LYS 42 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.87 2dldA1 LYS 42 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2dldA1 LEU 43 H 0.07 0.57 -0.09 -0.55 8.37 8.38 2dldA1 LEU 43 HA -0.10 0.06 0.55 -0.75 4.35 4.11 2dldA1 LEU 43 HB2 0.05 -0.04 0.13 -0.04 1.64 1.75 2dldA1 LEU 43 HB3 0.07 0.03 -0.06 -0.04 1.64 1.64 2dldA1 LEU 43 HG -0.43 0.05 0.00 -0.04 1.64 1.22 2dldA1 LEU 43 HD13 -0.09 -0.00 0.09 -0.04 0.93 0.89 2dldA1 LEU 43 HD23 0.07 -0.03 0.02 -0.04 0.89 0.90 2dldA1 ALA 44 H 0.05 0.40 -0.31 -0.55 8.40 8.00 2dldA1 ALA 44 HA -0.06 -0.01 0.30 -0.75 4.34 3.81 2dldA1 ALA 44 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 2dldA1 LYS 45 H -0.14 0.14 -1.79 -0.55 8.42 6.08 2dldA1 LYS 45 HA -0.03 0.09 0.34 -0.75 4.32 3.96 2dldA1 LYS 45 HB2 -0.07 0.10 0.14 -0.04 1.87 2.00 2dldA1 LYS 45 HB3 -0.11 0.00 0.13 -0.04 1.79 1.77 2dldA1 LYS 45 HG2 -0.04 -0.10 -0.01 -0.04 1.46 1.27 2dldA1 LYS 45 HG3 -0.04 -0.01 -0.27 -0.04 1.46 1.10 2dldA1 LYS 45 HD2 -0.02 0.08 0.01 -0.04 1.69 1.72 2dldA1 LYS 45 HD3 -0.02 0.05 0.08 -0.04 1.68 1.75 2dldA1 LYS 45 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.86 2dldA1 LYS 45 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2dldA1 GLY 46 H -0.01 0.49 0.27 -0.55 8.43 8.63 2dldA1 GLY 46 HA2 -0.00 0.06 0.39 -0.51 4.01 3.94 2dldA1 GLY 46 HA3 -0.01 -0.08 0.37 -0.51 4.01 3.78 2dldA1 ALA 47 H 0.01 0.40 -0.54 -0.55 8.40 7.72 2dldA1 ALA 47 HA 0.04 -0.00 0.77 -0.75 4.34 4.39 2dldA1 ALA 47 HB3 0.08 -0.03 -0.36 -0.04 1.41 1.06 2dldA1 ASP 48 H 0.03 -0.01 0.37 -0.55 8.40 8.25 2dldA1 ASP 48 HA 0.01 0.07 0.47 -0.75 4.63 4.42 2dldA1 ASP 48 HB2 0.02 0.01 0.31 -0.04 2.71 3.01 2dldA1 ASP 48 HB3 0.01 -0.10 0.05 -0.04 2.70 2.63 2dldA1 GLY 49 H 0.02 0.22 0.28 -0.55 8.43 8.41 2dldA1 GLY 49 HA2 0.03 0.30 1.08 -0.51 4.01 4.91 2dldA1 GLY 49 HA3 0.01 -0.19 0.34 -0.51 4.01 3.66 2dldA1 VAL 50 H 0.06 0.72 0.60 -0.55 8.24 9.07 2dldA1 VAL 50 HA 0.09 0.20 1.34 -0.75 4.13 5.01 2dldA1 VAL 50 HB 0.06 -0.07 0.08 -0.04 2.12 2.15 2dldA1 VAL 50 HG13 0.24 0.15 -0.18 -0.04 0.97 1.14 2dldA1 VAL 50 HG23 0.19 -0.01 -0.15 -0.04 0.95 0.93 2dldA1 VAL 51 H 0.05 0.38 0.12 -0.55 8.24 8.24 2dldA1 VAL 51 HA 0.06 0.44 0.92 -0.75 4.13 4.80 2dldA1 VAL 51 HB 0.13 -0.14 0.02 -0.04 2.12 2.09 2dldA1 VAL 51 HG13 0.14 -0.01 -0.21 -0.04 0.97 0.86 2dldA1 VAL 51 HG23 -0.23 0.01 -0.17 -0.04 0.95 0.53 2dldA1 VAL 52 H 0.12 0.48 0.17 -0.55 8.24 8.46 2dldA1 VAL 52 HA 0.23 0.36 0.91 -0.75 4.13 4.88 2dldA1 VAL 52 HB 0.42 -0.07 -0.00 -0.04 2.12 2.43 2dldA1 VAL 52 HG13 0.10 0.01 -0.21 -0.04 0.97 0.83 2dldA1 VAL 52 HG23 0.36 -0.01 -0.34 -0.04 0.95 0.91 2dldA1 TYR 53 H 0.26 0.43 0.23 -0.55 8.29 8.65 2dldA1 TYR 53 HA 0.10 -0.07 0.89 -0.75 4.56 4.72 2dldA1 TYR 53 HB2 0.05 -0.01 0.08 -0.04 3.06 3.14 2dldA1 TYR 53 HB3 0.06 0.11 0.17 -0.04 2.98 3.28 2dldA1 TYR 53 HD2 0.04 -0.01 0.10 -0.04 7.15 7.24 2dldA1 TYR 53 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 2dldA1 GLN 54 H 0.12 0.21 0.15 -0.55 8.47 8.41 2dldA1 GLN 54 HA -0.24 0.01 0.52 -0.75 4.36 3.90 2dldA1 GLN 54 HB2 0.12 0.01 -0.57 -0.04 2.15 1.67 2dldA1 GLN 54 HB3 -0.36 0.19 -0.11 -0.04 2.02 1.71 2dldA1 GLN 54 HG2 -0.20 -0.21 0.09 -0.04 2.40 2.04 2dldA1 GLN 54 HG3 -0.06 0.13 0.10 -0.04 2.39 2.52 2dldA1 GLN 54 HE21 -0.42 0.24 -0.19 -0.04 6.97 6.56 2dldA1 GLN 54 HE22 -0.43 -0.06 -0.27 -0.04 7.69 6.89 2dldA1 GLN 55 H -0.22 0.11 0.16 -0.55 8.47 7.97 2dldA1 GLN 55 HA -0.09 0.18 0.93 -0.75 4.36 4.62 2dldA1 GLN 55 HB2 -0.15 -0.02 0.04 -0.04 2.15 1.97 2dldA1 GLN 55 HB3 -0.11 0.03 -0.00 -0.04 2.02 1.90 2dldA1 GLN 55 HG2 -0.06 0.02 0.09 -0.04 2.40 2.41 2dldA1 GLN 55 HG3 -0.05 -0.03 0.07 -0.04 2.39 2.34 2dldA1 GLN 55 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2dldA1 GLN 55 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 2dldA1 LEU 56 H -0.19 -0.09 0.07 -0.55 8.37 7.62 2dldA1 LEU 56 HA -0.13 0.12 0.63 -0.75 4.35 4.22 2dldA1 LEU 56 HB2 -0.13 -0.05 0.10 -0.04 1.64 1.52 2dldA1 LEU 56 HB3 -0.18 0.09 -0.03 -0.04 1.64 1.49 2dldA1 LEU 56 HG -0.10 0.01 0.08 -0.04 1.64 1.59 2dldA1 LEU 56 HD13 -0.08 0.00 0.06 -0.04 0.93 0.88 2dldA1 LEU 56 HD23 -0.07 0.01 0.02 -0.04 0.89 0.80 2dldA1 ASP 57 H -0.13 0.07 0.12 -0.55 8.40 7.91 2dldA1 ASP 57 HA -0.17 0.28 0.47 -0.75 4.63 4.46 2dldA1 ASP 57 HB2 -0.07 -0.05 0.13 -0.04 2.71 2.69 2dldA1 ASP 57 HB3 -0.04 -0.08 -0.06 -0.04 2.70 2.48 2dldA1 TYR 58 H -0.00 0.52 0.10 -0.55 8.29 8.35 2dldA1 TYR 58 HA -0.07 0.16 0.73 -0.75 4.56 4.63 2dldA1 TYR 58 HB2 -0.10 -0.11 0.20 -0.04 3.06 3.01 2dldA1 TYR 58 HB3 -0.14 0.04 0.01 -0.04 2.98 2.85 2dldA1 TYR 58 HD2 -0.08 -0.01 -0.16 -0.04 7.15 6.87 2dldA1 TYR 58 HE2 -0.02 -0.04 -0.14 -0.04 6.85 6.61 2dldA1 THR 59 H -0.02 0.28 -0.35 -0.55 8.28 7.64 2dldA1 THR 59 HA -0.00 0.10 0.50 -0.75 4.39 4.23 2dldA1 THR 59 HB -0.01 -0.17 0.02 -0.04 4.32 4.11 2dldA1 THR 59 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 2dldA1 ALA 60 H -0.01 0.18 0.18 -0.55 8.40 8.21 2dldA1 ALA 60 HA -0.03 0.10 0.34 -0.75 4.34 3.99 2dldA1 ALA 60 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 2dldA1 ASP 61 H -0.01 -0.11 -0.86 -0.55 8.40 6.87 2dldA1 ASP 61 HA -0.01 0.14 0.43 -0.75 4.63 4.44 2dldA1 ASP 61 HB2 -0.01 0.07 -0.02 -0.04 2.71 2.71 2dldA1 ASP 61 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 2dldA1 THR 62 H -0.02 0.11 -0.03 -0.55 8.28 7.80 2dldA1 THR 62 HA -0.02 0.04 0.37 -0.75 4.39 4.04 2dldA1 THR 62 HB 0.01 0.06 -0.07 -0.04 4.32 4.28 2dldA1 THR 62 HG23 -0.02 -0.01 -0.38 -0.04 1.22 0.76 2dldA1 LEU 63 H -0.07 0.26 -0.83 -0.55 8.37 7.19 2dldA1 LEU 63 HA -0.35 0.11 0.33 -0.75 4.35 3.69 2dldA1 LEU 63 HB2 -0.09 0.27 0.04 -0.04 1.64 1.82 2dldA1 LEU 63 HB3 -0.17 0.06 -0.02 -0.04 1.64 1.47 2dldA1 LEU 63 HG -0.57 0.05 -0.08 -0.04 1.64 0.99 2dldA1 LEU 63 HD13 -0.10 -0.03 -0.38 -0.04 0.93 0.38 2dldA1 LEU 63 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.60 2dldA1 GLN 64 H 0.00 0.31 0.03 -0.55 8.47 8.27 2dldA1 GLN 64 HA 0.10 0.04 0.45 -0.75 4.36 4.19 2dldA1 GLN 64 HB2 0.03 0.03 0.18 -0.04 2.15 2.35 2dldA1 GLN 64 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 2dldA1 GLN 64 HG2 0.06 0.04 0.06 -0.04 2.40 2.52 2dldA1 GLN 64 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 2dldA1 GLN 64 HE21 0.02 0.06 0.02 -0.04 6.97 7.02 2dldA1 GLN 64 HE22 0.03 0.07 0.01 -0.04 7.69 7.76 2dldA1 ALA 65 H 0.00 0.56 -0.10 -0.55 8.40 8.31 2dldA1 ALA 65 HA 0.01 -0.01 0.28 -0.75 4.34 3.86 2dldA1 ALA 65 HB3 -0.01 0.10 0.14 -0.04 1.41 1.60 2dldA1 LEU 66 H 0.01 0.28 -0.86 -0.55 8.37 7.25 2dldA1 LEU 66 HA 0.02 0.11 0.64 -0.75 4.35 4.36 2dldA1 LEU 66 HB2 -0.05 -0.17 -0.02 -0.04 1.64 1.36 2dldA1 LEU 66 HB3 -0.02 0.11 0.12 -0.04 1.64 1.81 2dldA1 LEU 66 HG 0.17 0.10 -0.37 -0.04 1.64 1.50 2dldA1 LEU 66 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2dldA1 LEU 66 HD23 0.10 -0.04 -0.15 -0.04 0.89 0.77 2dldA1 ALA 67 H 0.14 0.96 0.44 -0.55 8.40 9.40 2dldA1 ALA 67 HA 0.19 0.22 0.51 -0.75 4.34 4.51 2dldA1 ALA 67 HB3 0.21 -0.07 0.10 -0.04 1.41 1.61 2dldA1 ASP 68 H 0.05 0.22 0.02 -0.55 8.40 8.14 2dldA1 ASP 68 HA 0.01 -0.02 0.19 -0.75 4.63 4.07 2dldA1 ASP 68 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 2dldA1 ASP 68 HB3 0.02 -0.09 0.05 -0.04 2.70 2.64 2dldA1 ALA 69 H 0.03 0.28 -0.83 -0.55 8.40 7.34 2dldA1 ALA 69 HA 0.00 -0.04 0.39 -0.75 4.34 3.93 2dldA1 ALA 69 HB3 0.01 0.03 -0.08 -0.04 1.41 1.34 2dldA1 GLY 70 H 0.01 0.69 0.02 -0.55 8.43 8.61 2dldA1 GLY 70 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.63 2dldA1 GLY 70 HA3 -0.01 0.06 0.89 -0.51 4.01 4.44 2dldA1 VAL 71 H 0.01 0.39 0.27 -0.55 8.24 8.36 2dldA1 VAL 71 HA -0.04 0.26 1.19 -0.75 4.13 4.79 2dldA1 VAL 71 HB 0.08 -0.07 -0.05 -0.04 2.12 2.04 2dldA1 VAL 71 HG13 0.04 0.09 -0.05 -0.04 0.97 1.00 2dldA1 VAL 71 HG23 0.04 0.04 -0.25 -0.04 0.95 0.74 2dldA1 THR 72 H -0.16 0.25 0.27 -0.55 8.28 8.10 2dldA1 THR 72 HA -1.36 0.20 0.94 -0.75 4.39 3.41 2dldA1 THR 72 HB -0.37 -0.03 0.18 -0.04 4.32 4.06 2dldA1 THR 72 HG23 -0.85 -0.01 -0.04 -0.04 1.22 0.29 2dldA1 LYS 73 H -0.07 0.16 0.19 -0.55 8.42 8.15 2dldA1 LYS 73 HA -0.01 0.19 0.87 -0.75 4.32 4.62 2dldA1 LYS 73 HB2 -0.01 0.58 0.42 -0.04 1.87 2.83 2dldA1 LYS 73 HB3 0.00 -0.16 0.09 -0.04 1.79 1.69 2dldA1 LYS 73 HG2 -0.02 -0.00 -0.07 -0.04 1.46 1.33 2dldA1 LYS 73 HG3 -0.05 -0.07 -0.06 -0.04 1.46 1.23 2dldA1 LYS 73 HD2 -0.00 -0.16 -0.25 -0.04 1.69 1.23 2dldA1 LYS 73 HD3 -0.01 0.20 -0.47 -0.04 1.68 1.36 2dldA1 LYS 73 HE2 -0.03 -0.08 0.06 -0.04 2.99 2.89 2dldA1 LYS 73 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2dldA1 MET 74 H 0.08 0.81 0.37 -0.55 8.47 9.18 2dldA1 MET 74 HA 0.04 0.10 0.96 -0.75 4.52 4.86 2dldA1 MET 74 HB2 0.11 0.01 -0.13 -0.04 2.15 2.11 2dldA1 MET 74 HB3 0.12 0.02 -0.02 -0.04 2.03 2.11 2dldA1 MET 74 HG2 -0.10 -0.03 -0.28 -0.04 2.63 2.17 2dldA1 MET 74 HG3 -0.09 0.04 -0.01 -0.04 2.56 2.45 2dldA1 MET 74 HE3 -0.52 -0.03 -0.12 -0.04 2.10 1.38 2dldA1 SER 75 H 0.02 0.71 0.28 -0.55 8.46 8.91 2dldA1 SER 75 HA 0.01 -0.05 0.92 -0.75 4.49 4.61 2dldA1 SER 75 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.83 2dldA1 SER 75 HB3 0.02 0.09 -0.07 -0.04 3.93 3.93 2dldA1 LEU 76 H 0.02 0.40 0.24 -0.55 8.37 8.48 2dldA1 LEU 76 HA 0.10 0.19 0.67 -0.75 4.35 4.56 2dldA1 LEU 76 HB2 0.06 0.20 0.28 -0.04 1.64 2.13 2dldA1 LEU 76 HB3 0.12 -0.27 0.18 -0.04 1.64 1.64 2dldA1 LEU 76 HG 0.13 0.13 0.11 -0.04 1.64 1.97 2dldA1 LEU 76 HD13 0.28 0.04 0.22 -0.04 0.93 1.43 2dldA1 LEU 76 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 2dldA1 ARG 77 H 0.15 0.08 0.10 -0.55 8.46 8.24 2dldA1 ARG 77 HA -0.02 0.35 0.65 -0.75 4.34 4.57 2dldA1 ARG 77 HB2 0.05 -0.07 -0.03 -0.04 1.90 1.81 2dldA1 ARG 77 HB3 -0.32 -0.09 -0.05 -0.04 1.80 1.30 2dldA1 ARG 77 HG2 -0.12 -0.13 -0.28 -0.04 1.67 1.10 2dldA1 ARG 77 HG3 -0.05 0.27 -0.10 -0.04 1.67 1.75 2dldA1 ARG 77 HD2 -0.03 -0.02 -0.11 -0.04 3.22 3.02 2dldA1 ARG 77 HD3 0.08 0.03 -0.24 -0.04 3.22 3.04 2dldA1 ASN 78 H 0.09 -0.03 0.05 -0.55 8.53 8.09 2dldA1 ASN 78 HA -0.00 0.31 0.76 -0.75 4.76 5.07 2dldA1 ASN 78 HB2 0.17 -0.08 0.13 -0.04 2.88 3.07 2dldA1 ASN 78 HB3 -0.74 -0.01 -0.01 -0.04 2.79 1.98 2dldA1 ASN 78 HD21 0.19 0.10 -0.01 -0.04 7.03 7.27 2dldA1 ASN 78 HD22 0.25 -0.03 0.03 -0.04 7.74 7.95 2dldA1 VAL 79 H 0.16 0.09 0.15 -0.55 8.24 8.08 2dldA1 VAL 79 HA -0.01 0.11 0.23 -0.75 4.13 3.71 2dldA1 VAL 79 HB -0.01 0.07 0.10 -0.04 2.12 2.23 2dldA1 VAL 79 HG13 0.13 -0.03 0.07 -0.04 0.97 1.10 2dldA1 VAL 79 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 2dldA1 GLY 80 H 0.13 -0.04 -0.22 -0.55 8.43 7.76 2dldA1 GLY 80 HA2 0.06 0.02 0.47 -0.51 4.01 4.06 2dldA1 GLY 80 HA3 0.09 0.00 0.23 -0.51 4.01 3.82 2dldA1 VAL 81 H 0.05 -0.11 0.21 -0.55 8.24 7.84 2dldA1 VAL 81 HA 0.05 0.22 0.76 -0.75 4.13 4.41 2dldA1 VAL 81 HB 0.02 0.02 -0.08 -0.04 2.12 2.04 2dldA1 VAL 81 HG13 0.02 0.04 -0.31 -0.04 0.97 0.69 2dldA1 VAL 81 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 2dldA1 ASP 82 H 0.04 -0.00 0.16 -0.55 8.40 8.04 2dldA1 ASP 82 HA 0.02 0.17 0.52 -0.75 4.63 4.59 2dldA1 ASP 82 HB2 0.02 0.05 0.18 -0.04 2.71 2.92 2dldA1 ASP 82 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 2dldA1 ASN 83 H 0.06 0.07 -0.75 -0.55 8.53 7.36 2dldA1 ASN 83 HA 0.02 0.21 0.80 -0.75 4.76 5.04 2dldA1 ASN 83 HB2 -0.02 0.02 -0.12 -0.04 2.88 2.72 2dldA1 ASN 83 HB3 0.01 -0.07 -0.14 -0.04 2.79 2.56 2dldA1 ASN 83 HD21 -0.00 0.29 -0.37 -0.04 7.03 6.91 2dldA1 ASN 83 HD22 -0.09 -0.03 -0.81 -0.04 7.74 6.77 2dldA1 ILE 84 H 0.06 0.32 -0.20 -0.55 8.25 7.88 2dldA1 ILE 84 HA 0.13 0.18 0.91 -0.75 4.18 4.65 2dldA1 ILE 84 HB -0.04 0.06 -0.22 -0.04 1.89 1.65 2dldA1 ILE 84 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 2dldA1 ILE 84 HG13 0.05 0.02 0.10 -0.04 1.21 1.34 2dldA1 ILE 84 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 2dldA1 ILE 84 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.73 2dldA1 ASP 85 H 0.00 0.51 0.05 -0.55 8.40 8.41 2dldA1 ASP 85 HA 0.00 0.07 0.52 -0.75 4.63 4.47 2dldA1 ASP 85 HB2 -0.01 -0.09 0.17 -0.04 2.71 2.74 2dldA1 ASP 85 HB3 -0.02 0.10 0.15 -0.04 2.70 2.88 2dldA1 MET 86 H 0.00 0.39 0.31 -0.55 8.47 8.62 2dldA1 MET 86 HA 0.00 0.17 0.53 -0.75 4.52 4.47 2dldA1 MET 86 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 2dldA1 MET 86 HB3 0.01 -0.02 0.05 -0.04 2.03 2.02 2dldA1 MET 86 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.57 2dldA1 MET 86 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 2dldA1 MET 86 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 2dldA1 ASP 87 H 0.00 0.07 -0.02 -0.55 8.40 7.91 2dldA1 ASP 87 HA 0.01 0.19 0.43 -0.75 4.63 4.51 2dldA1 ASP 87 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 2dldA1 ASP 87 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2dldA1 LYS 88 H 0.00 0.04 -0.07 -0.55 8.42 7.83 2dldA1 LYS 88 HA 0.02 0.15 0.60 -0.75 4.32 4.33 2dldA1 LYS 88 HB2 -0.00 -0.13 0.16 -0.04 1.87 1.86 2dldA1 LYS 88 HB3 0.00 0.12 0.02 -0.04 1.79 1.89 2dldA1 LYS 88 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 2dldA1 LYS 88 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2dldA1 LYS 88 HD2 0.02 0.03 0.11 -0.04 1.69 1.81 2dldA1 LYS 88 HD3 0.02 0.02 0.08 -0.04 1.68 1.75 2dldA1 LYS 88 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2dldA1 LYS 88 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 2dldA1 ALA 89 H 0.01 0.14 -0.64 -0.55 8.40 7.36 2dldA1 ALA 89 HA 0.05 0.04 0.42 -0.75 4.34 4.09 2dldA1 ALA 89 HB3 0.01 0.23 0.12 -0.04 1.41 1.73 2dldA1 LYS 90 H 0.04 0.29 -0.21 -0.55 8.42 7.98 2dldA1 LYS 90 HA 0.05 0.16 0.83 -0.75 4.32 4.60 2dldA1 LYS 90 HB2 0.03 0.06 0.09 -0.04 1.87 2.00 2dldA1 LYS 90 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 2dldA1 LYS 90 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2dldA1 LYS 90 HG3 0.01 0.00 -0.14 -0.04 1.46 1.30 2dldA1 LYS 90 HD2 0.02 -0.14 0.26 -0.04 1.69 1.79 2dldA1 LYS 90 HD3 0.02 0.08 0.09 -0.04 1.68 1.83 2dldA1 LYS 90 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2dldA1 LYS 90 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2dldA1 GLU 91 H 0.03 0.31 -0.06 -0.55 8.60 8.33 2dldA1 GLU 91 HA 0.02 0.03 0.45 -0.75 4.29 4.04 2dldA1 GLU 91 HB2 0.03 -0.16 0.39 -0.04 2.09 2.30 2dldA1 GLU 91 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 2dldA1 GLU 91 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 2dldA1 GLU 91 HG3 0.01 0.03 0.11 -0.04 2.34 2.45 2dldA1 LEU 92 H 0.07 0.12 -0.75 -0.55 8.37 7.27 2dldA1 LEU 92 HA 0.05 0.12 0.47 -0.75 4.35 4.24 2dldA1 LEU 92 HB2 0.18 0.19 0.18 -0.04 1.64 2.15 2dldA1 LEU 92 HB3 0.37 -0.01 -0.04 -0.04 1.64 1.92 2dldA1 LEU 92 HG 0.10 0.01 -0.02 -0.04 1.64 1.68 2dldA1 LEU 92 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.91 2dldA1 LEU 92 HD23 0.31 -0.01 -0.04 -0.04 0.89 1.10 2dldA1 GLY 93 H 0.05 0.01 -0.20 -0.55 8.43 7.75 2dldA1 GLY 93 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 2dldA1 GLY 93 HA3 -0.02 0.05 0.43 -0.51 4.01 3.96 2dldA1 PHE 94 H 0.19 0.38 -0.12 -0.55 8.34 8.23 2dldA1 PHE 94 HA -0.02 0.04 0.49 -0.75 4.62 4.38 2dldA1 PHE 94 HB2 -0.02 0.08 0.24 -0.04 3.15 3.40 2dldA1 PHE 94 HB3 -0.04 -0.11 -0.04 -0.04 3.06 2.84 2dldA1 PHE 94 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.15 2dldA1 PHE 94 HE2 -0.04 -0.06 -0.16 -0.04 7.38 7.08 2dldA1 PHE 94 HZ -0.04 0.14 -0.04 -0.04 7.32 7.34 2dldA1 GLN 95 H -0.06 0.46 0.41 -0.55 8.47 8.74 2dldA1 GLN 95 HA 0.04 0.03 0.88 -0.75 4.36 4.56 2dldA1 GLN 95 HB2 -0.04 0.14 0.33 -0.04 2.15 2.55 2dldA1 GLN 95 HB3 0.00 -0.06 0.13 -0.04 2.02 2.06 2dldA1 GLN 95 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 2dldA1 GLN 95 HG3 -0.04 0.19 0.11 -0.04 2.39 2.61 2dldA1 GLN 95 HE21 -0.03 0.02 0.03 -0.04 6.97 6.95 2dldA1 GLN 95 HE22 -0.06 0.02 0.02 -0.04 7.69 7.63 2dldA1 ILE 96 H 0.04 0.16 0.30 -0.55 8.25 8.20 2dldA1 ILE 96 HA 0.03 0.96 1.24 -0.75 4.18 5.66 2dldA1 ILE 96 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 2dldA1 ILE 96 HG12 -0.04 0.11 -0.05 -0.04 1.49 1.47 2dldA1 ILE 96 HG13 0.04 -0.01 -0.29 -0.04 1.21 0.90 2dldA1 ILE 96 HG23 -0.02 -0.06 0.02 -0.04 0.93 0.83 2dldA1 ILE 96 HD13 -0.14 -0.04 -0.08 -0.04 0.88 0.58 2dldA1 THR 97 H 0.01 0.24 0.44 -0.55 8.28 8.41 2dldA1 THR 97 HA 0.01 0.02 0.81 -0.75 4.39 4.47 2dldA1 THR 97 HB 0.02 0.03 -0.07 -0.04 4.32 4.25 2dldA1 THR 97 HG23 0.01 0.03 -0.07 -0.04 1.22 1.14 2dldA1 ASN 98 H 0.01 0.58 0.26 -0.55 8.53 8.83 2dldA1 ASN 98 HA 0.02 0.14 0.72 -0.75 4.76 4.88 2dldA1 ASN 98 HB2 0.02 0.13 -0.01 -0.04 2.88 2.98 2dldA1 ASN 98 HB3 0.01 -0.09 -0.20 -0.04 2.79 2.47 2dldA1 ASN 98 HD21 -0.02 -0.12 -0.07 -0.04 7.03 6.79 2dldA1 ASN 98 HD22 -0.01 0.15 0.02 -0.04 7.74 7.86 2dldA1 VAL 99 H 0.01 0.36 -0.33 -0.55 8.24 7.73 2dldA1 VAL 99 HA -0.03 0.17 0.64 -0.75 4.13 4.17 2dldA1 VAL 99 HB 0.02 0.03 -0.32 -0.04 2.12 1.80 2dldA1 VAL 99 HG13 0.04 -0.04 -0.09 -0.04 0.97 0.84 2dldA1 VAL 99 HG23 0.01 0.04 -0.29 -0.04 0.95 0.67 2dldA1 PRO 100 HA -0.13 0.03 0.49 -0.51 4.44 4.33 2dldA1 PRO 100 HB2 -0.03 -0.04 -0.08 -0.04 2.28 2.09 2dldA1 PRO 100 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 2dldA1 PRO 100 HG2 -0.05 -0.01 -0.10 -0.04 2.03 1.82 2dldA1 PRO 100 HG3 -0.03 0.06 -0.05 -0.04 2.03 1.96 2dldA1 PRO 100 HD2 -0.04 0.20 0.08 -0.04 3.68 3.88 2dldA1 PRO 100 HD3 -0.03 0.25 -0.50 -0.04 3.65 3.33 2dldA1 VAL 101 H -0.22 0.23 -0.41 -0.55 8.24 7.29 2dldA1 VAL 101 HA -0.27 0.12 0.59 -0.75 4.13 3.81 2dldA1 VAL 101 HB -0.03 0.03 -0.03 -0.04 2.12 2.05 2dldA1 VAL 101 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 2dldA1 VAL 101 HG23 0.09 0.01 -0.14 -0.04 0.95 0.88 2dldA1 TYR 102 H -0.65 0.24 -0.07 -0.55 8.29 7.26 2dldA1 TYR 102 HA 0.03 0.23 0.94 -0.75 4.56 5.01 2dldA1 TYR 102 HB2 0.05 -0.11 0.16 -0.04 3.06 3.12 2dldA1 TYR 102 HB3 -0.01 0.11 0.16 -0.04 2.98 3.20 2dldA1 TYR 102 HD2 0.01 0.05 0.01 -0.04 7.15 7.18 2dldA1 TYR 102 HE2 -0.12 0.14 0.04 -0.04 6.85 6.87 2dldA1 SER 103 H 0.12 0.24 0.01 -0.55 8.46 8.28 2dldA1 SER 103 HA -0.01 0.11 0.42 -0.75 4.49 4.26 2dldA1 SER 103 HB2 -0.18 0.12 -0.01 -0.04 3.95 3.83 2dldA1 SER 103 HB3 0.08 0.00 -0.24 -0.04 3.93 3.73 2dldA1 PRO 104 HA -0.13 0.16 0.45 -0.51 4.44 4.41 2dldA1 PRO 104 HB2 -0.24 -0.02 -0.04 -0.04 2.28 1.94 2dldA1 PRO 104 HB3 -0.72 0.02 0.10 -0.04 2.02 1.38 2dldA1 PRO 104 HG2 -0.06 0.08 -0.05 -0.04 2.03 1.95 2dldA1 PRO 104 HG3 -0.05 0.10 0.02 -0.04 2.03 2.06 2dldA1 PRO 104 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 2dldA1 PRO 104 HD3 -0.03 0.20 0.06 -0.04 3.65 3.84 2dldA1 ASN 105 H -0.08 0.05 -0.42 -0.55 8.53 7.54 2dldA1 ASN 105 HA -0.03 0.10 0.44 -0.75 4.76 4.52 2dldA1 ASN 105 HB2 -0.16 -0.07 0.04 -0.04 2.88 2.64 2dldA1 ASN 105 HB3 -0.09 0.07 -0.12 -0.04 2.79 2.61 2dldA1 ASN 105 HD21 -0.04 0.09 -0.02 -0.04 7.03 7.02 2dldA1 ASN 105 HD22 -0.11 -0.07 0.03 -0.04 7.74 7.55 2dldA1 ALA 106 H -0.04 0.17 -0.14 -0.55 8.40 7.85 2dldA1 ALA 106 HA 0.00 0.01 0.36 -0.75 4.34 3.96 2dldA1 ALA 106 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 2dldA1 ILE 107 H 0.03 0.09 -0.72 -0.55 8.25 7.11 2dldA1 ILE 107 HA 0.09 0.16 0.68 -0.75 4.18 4.36 2dldA1 ILE 107 HB 0.05 0.01 0.13 -0.04 1.89 2.04 2dldA1 ILE 107 HG12 0.10 -0.04 -0.63 -0.04 1.49 0.88 2dldA1 ILE 107 HG13 0.09 -0.00 -0.13 -0.04 1.21 1.13 2dldA1 ILE 107 HG23 0.08 -0.02 -0.03 -0.04 0.93 0.91 2dldA1 ILE 107 HD13 0.14 -0.01 -0.04 -0.04 0.88 0.92 2dldA1 ALA 108 H 0.05 0.38 0.07 -0.55 8.40 8.36 2dldA1 ALA 108 HA 0.17 -0.00 0.15 -0.75 4.34 3.91 2dldA1 ALA 108 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2dldA1 GLU 109 H 0.07 0.83 -0.19 -0.55 8.60 8.75 2dldA1 GLU 109 HA 0.06 0.02 0.44 -0.75 4.29 4.06 2dldA1 GLU 109 HB2 0.03 0.25 0.02 -0.04 2.09 2.34 2dldA1 GLU 109 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 2dldA1 GLU 109 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2dldA1 GLU 109 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.30 2dldA1 HIS 110 H 0.14 0.60 -0.14 -0.55 8.41 8.46 2dldA1 HIS 110 HA 0.01 -0.06 0.03 -0.75 4.63 3.85 2dldA1 HIS 110 HB2 -0.02 0.14 0.19 -0.04 3.26 3.54 2dldA1 HIS 110 HB3 -0.00 0.06 0.21 -0.04 3.20 3.42 2dldA1 HIS 110 HD2 -0.05 -0.04 -0.14 -0.04 6.97 6.70 2dldA1 HIS 110 HE1 -0.05 0.06 -0.06 -0.04 7.75 7.66 2dldA1 ALA 111 H 0.13 0.42 -0.38 -0.55 8.40 8.02 2dldA1 ALA 111 HA -0.06 0.05 0.72 -0.75 4.34 4.30 2dldA1 ALA 111 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 2dldA1 ALA 112 H 0.18 0.62 0.18 -0.55 8.40 8.83 2dldA1 ALA 112 HA 0.16 0.05 0.44 -0.75 4.34 4.24 2dldA1 ALA 112 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2dldA1 ILE 113 H -0.03 0.34 -0.16 -0.55 8.25 7.85 2dldA1 ILE 113 HA -0.06 0.11 0.44 -0.75 4.18 3.91 2dldA1 ILE 113 HB -0.13 0.05 -0.08 -0.04 1.89 1.69 2dldA1 ILE 113 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 2dldA1 ILE 113 HG13 -0.01 0.05 -0.12 -0.04 1.21 1.09 2dldA1 ILE 113 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.64 2dldA1 ILE 113 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 2dldA1 GLN 114 H -0.20 0.32 -0.31 -0.55 8.47 7.73 2dldA1 GLN 114 HA -0.13 0.07 0.33 -0.75 4.36 3.87 2dldA1 GLN 114 HB2 -0.18 0.03 0.14 -0.04 2.15 2.10 2dldA1 GLN 114 HB3 -0.14 -0.02 -0.00 -0.04 2.02 1.81 2dldA1 GLN 114 HG2 -0.87 0.45 0.16 -0.04 2.40 2.09 2dldA1 GLN 114 HG3 -0.28 -0.09 -0.03 -0.04 2.39 1.95 2dldA1 GLN 114 HE21 -0.05 0.03 -0.09 -0.04 6.97 6.82 2dldA1 GLN 114 HE22 -0.06 0.02 -0.11 -0.04 7.69 7.49 2dldA1 ALA 115 H -0.04 0.53 -0.32 -0.55 8.40 8.02 2dldA1 ALA 115 HA -0.01 -0.02 0.19 -0.75 4.34 3.74 2dldA1 ALA 115 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 2dldA1 ALA 116 H -0.09 0.64 -0.23 -0.55 8.40 8.17 2dldA1 ALA 116 HA -0.11 0.00 0.42 -0.75 4.34 3.90 2dldA1 ALA 116 HB3 -0.22 -0.00 0.12 -0.04 1.41 1.26 2dldA1 ARG 117 H -0.07 0.60 -0.29 -0.55 8.46 8.14 2dldA1 ARG 117 HA -0.03 0.00 0.50 -0.75 4.34 4.06 2dldA1 ARG 117 HB2 -0.07 0.13 0.07 -0.04 1.90 2.00 2dldA1 ARG 117 HB3 -0.05 -0.09 -0.00 -0.04 1.80 1.62 2dldA1 ARG 117 HG2 -0.03 -0.07 -0.01 -0.04 1.67 1.52 2dldA1 ARG 117 HG3 -0.06 0.38 0.08 -0.04 1.67 2.03 2dldA1 ARG 117 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.98 2dldA1 ARG 117 HD3 -0.08 -0.06 -0.26 -0.04 3.22 2.78 2dldA1 VAL 118 H -0.05 0.47 -0.27 -0.55 8.24 7.84 2dldA1 VAL 118 HA -0.10 0.03 0.58 -0.75 4.13 3.88 2dldA1 VAL 118 HB -0.04 0.12 0.05 -0.04 2.12 2.20 2dldA1 VAL 118 HG13 -0.18 -0.01 -0.13 -0.04 0.97 0.61 2dldA1 VAL 118 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 2dldA1 LEU 119 H 0.00 0.30 -0.14 -0.55 8.37 7.98 2dldA1 LEU 119 HA 0.27 0.12 0.42 -0.75 4.35 4.41 2dldA1 LEU 119 HB2 0.02 0.06 0.03 -0.04 1.64 1.70 2dldA1 LEU 119 HB3 0.09 -0.01 -0.09 -0.04 1.64 1.59 2dldA1 LEU 119 HG 0.05 0.09 -0.05 -0.04 1.64 1.68 2dldA1 LEU 119 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.62 2dldA1 LEU 119 HD23 0.12 0.00 -0.14 -0.04 0.89 0.84 2dldA1 ARG 120 H 0.01 0.31 -0.15 -0.55 8.46 8.08 2dldA1 ARG 120 HA 0.05 0.04 0.61 -0.75 4.34 4.28 2dldA1 ARG 120 HB2 0.00 0.15 0.18 -0.04 1.90 2.19 2dldA1 ARG 120 HB3 0.00 -0.14 0.06 -0.04 1.80 1.68 2dldA1 ARG 120 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 2dldA1 ARG 120 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 2dldA1 ARG 120 HD2 0.03 0.01 0.09 -0.04 3.22 3.30 2dldA1 ARG 120 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2dldA1 GLN 121 H -0.01 0.27 -0.31 -0.55 8.47 7.88 2dldA1 GLN 121 HA -0.05 0.10 0.31 -0.75 4.36 3.97 2dldA1 GLN 121 HB2 0.05 0.36 0.23 -0.04 2.15 2.75 2dldA1 GLN 121 HB3 0.02 -0.20 0.22 -0.04 2.02 2.02 2dldA1 GLN 121 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.39 2dldA1 GLN 121 HG3 0.16 0.15 -0.31 -0.04 2.39 2.35 2dldA1 GLN 121 HE21 0.12 -0.15 0.08 -0.04 6.97 6.98 2dldA1 GLN 121 HE22 0.13 0.98 0.01 -0.04 7.69 8.77 2dldA1 ASP 122 H -0.01 0.29 0.05 -0.55 8.40 8.18 2dldA1 ASP 122 HA 0.01 0.07 0.28 -0.75 4.63 4.23 2dldA1 ASP 122 HB2 -0.02 0.08 0.19 -0.04 2.71 2.92 2dldA1 ASP 122 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 2dldA1 LYS 123 H -0.03 0.19 -0.28 -0.55 8.42 7.75 2dldA1 LYS 123 HA -0.02 0.05 0.56 -0.75 4.32 4.15 2dldA1 LYS 123 HB2 -0.04 -0.07 0.03 -0.04 1.87 1.75 2dldA1 LYS 123 HB3 -0.04 0.28 0.08 -0.04 1.79 2.07 2dldA1 LYS 123 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.40 2dldA1 LYS 123 HG3 -0.03 -0.08 0.06 -0.04 1.46 1.37 2dldA1 LYS 123 HD2 -0.04 -0.09 0.04 -0.04 1.69 1.55 2dldA1 LYS 123 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.62 2dldA1 LYS 123 HE2 -0.04 0.00 0.27 -0.04 2.99 3.18 2dldA1 LYS 123 HE3 -0.03 -0.15 0.04 -0.04 2.99 2.81 2dldA1 ARG 124 H -0.02 0.30 -0.04 -0.55 8.46 8.15 2dldA1 ARG 124 HA -0.01 0.06 0.61 -0.75 4.34 4.25 2dldA1 ARG 124 HB2 0.01 0.16 0.22 -0.04 1.90 2.24 2dldA1 ARG 124 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2dldA1 ARG 124 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.62 2dldA1 ARG 124 HG3 -0.04 0.05 0.08 -0.04 1.67 1.72 2dldA1 ARG 124 HD2 0.01 0.07 0.04 -0.04 3.22 3.29 2dldA1 ARG 124 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2dldA1 MET 125 H 0.01 0.56 0.00 -0.55 8.47 8.49 2dldA1 MET 125 HA 0.04 0.07 0.52 -0.75 4.52 4.39 2dldA1 MET 125 HB2 0.04 0.16 0.05 -0.04 2.15 2.35 2dldA1 MET 125 HB3 0.02 0.06 0.07 -0.04 2.03 2.14 2dldA1 MET 125 HG2 0.05 0.02 -0.03 -0.04 2.63 2.63 2dldA1 MET 125 HG3 0.04 -0.06 -0.11 -0.04 2.56 2.39 2dldA1 MET 125 HE3 0.06 -0.01 -0.09 -0.04 2.10 2.02 2dldA1 ASP 126 H 0.00 0.50 -0.20 -0.55 8.40 8.16 2dldA1 ASP 126 HA 0.01 -0.01 0.16 -0.75 4.63 4.04 2dldA1 ASP 126 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 2dldA1 ASP 126 HB3 -0.00 -0.09 0.07 -0.04 2.70 2.64 2dldA1 GLU 127 H 0.00 0.32 -0.63 -0.55 8.60 7.74 2dldA1 GLU 127 HA -0.00 0.00 0.69 -0.75 4.29 4.23 2dldA1 GLU 127 HB2 -0.01 0.27 0.26 -0.04 2.09 2.57 2dldA1 GLU 127 HB3 -0.00 0.08 0.25 -0.04 1.99 2.27 2dldA1 GLU 127 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.28 2dldA1 GLU 127 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 2dldA1 LYS 128 H 0.01 0.57 0.05 -0.55 8.42 8.49 2dldA1 LYS 128 HA 0.00 -0.02 0.30 -0.75 4.32 3.84 2dldA1 LYS 128 HB2 0.02 0.15 0.15 -0.04 1.87 2.15 2dldA1 LYS 128 HB3 0.01 0.13 0.08 -0.04 1.79 1.97 2dldA1 LYS 128 HG2 0.00 -0.10 0.11 -0.04 1.46 1.43 2dldA1 LYS 128 HG3 0.02 0.12 0.11 -0.04 1.46 1.66 2dldA1 LYS 128 HD2 -0.01 -0.02 0.12 -0.04 1.69 1.75 2dldA1 LYS 128 HD3 0.00 -0.07 0.04 -0.04 1.68 1.62 2dldA1 LYS 128 HE2 0.04 -0.08 0.05 -0.04 2.99 2.96 2dldA1 LYS 128 HE3 0.02 0.32 0.20 -0.04 2.99 3.49 2dldA1 MET 129 H 0.01 0.35 -0.45 -0.55 8.47 7.84 2dldA1 MET 129 HA 0.01 0.01 0.33 -0.75 4.52 4.12 2dldA1 MET 129 HB2 0.01 0.10 0.03 -0.04 2.15 2.25 2dldA1 MET 129 HB3 0.01 -0.04 -0.18 -0.04 2.03 1.78 2dldA1 MET 129 HG2 0.02 0.09 -0.08 -0.04 2.63 2.63 2dldA1 MET 129 HG3 0.02 -0.05 -0.06 -0.04 2.56 2.43 2dldA1 MET 129 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 2dldA1 ALA 130 H 0.00 0.45 -0.07 -0.55 8.40 8.24 2dldA1 ALA 130 HA 0.00 0.01 0.52 -0.75 4.34 4.12 2dldA1 ALA 130 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 2dldA1 LYS 131 H 0.00 0.41 -0.38 -0.55 8.42 7.89 2dldA1 LYS 131 HA -0.00 0.05 0.47 -0.75 4.32 4.09 2dldA1 LYS 131 HB2 -0.00 0.07 -0.03 -0.04 1.87 1.86 2dldA1 LYS 131 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 2dldA1 LYS 131 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2dldA1 LYS 131 HG3 -0.00 0.16 -0.06 -0.04 1.46 1.51 2dldA1 LYS 131 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 2dldA1 LYS 131 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2dldA1 LYS 131 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2dldA1 LYS 131 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2dldA1 ARG 132 H 0.00 0.24 -0.75 -0.55 8.46 7.40 2dldA1 ARG 132 HA 0.00 0.06 0.37 -0.75 4.34 4.01 2dldA1 ARG 132 HB2 -0.00 0.07 -0.79 -0.04 1.90 1.14 2dldA1 ARG 132 HB3 -0.00 -0.07 0.31 -0.04 1.80 1.99 2dldA1 ARG 132 HG2 0.00 -0.07 0.01 -0.04 1.67 1.57 2dldA1 ARG 132 HG3 0.00 -0.08 0.10 -0.04 1.67 1.65 2dldA1 ARG 132 HD2 0.00 0.04 0.07 -0.04 3.22 3.29 2dldA1 ARG 132 HD3 0.00 0.09 -0.20 -0.04 3.22 3.07 2dldA1 ASP 133 H 0.00 1.03 0.09 -0.55 8.40 8.98 2dldA1 ASP 133 HA -0.01 0.11 0.75 -0.75 4.63 4.72 2dldA1 ASP 133 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 2dldA1 ASP 133 HB3 -0.00 -0.02 0.25 -0.04 2.70 2.89 2dldA1 LEU 134 H 0.00 0.25 -0.31 -0.55 8.37 7.76 2dldA1 LEU 134 HA 0.03 0.08 0.18 -0.75 4.35 3.89 2dldA1 LEU 134 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2dldA1 LEU 134 HB3 0.04 -0.03 0.24 -0.04 1.64 1.85 2dldA1 LEU 134 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 2dldA1 LEU 134 HD13 0.01 0.04 -0.08 -0.04 0.93 0.86 2dldA1 LEU 134 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 2dldA1 ARG 135 H -0.03 0.54 -0.03 -0.55 8.46 8.39 2dldA1 ARG 135 HA -0.12 0.16 0.90 -0.75 4.34 4.53 2dldA1 ARG 135 HB2 -0.44 -0.13 0.10 -0.04 1.90 1.39 2dldA1 ARG 135 HB3 -0.20 0.02 -0.02 -0.04 1.80 1.56 2dldA1 ARG 135 HG2 -0.09 -0.01 -0.06 -0.04 1.67 1.47 2dldA1 ARG 135 HG3 -0.14 0.12 -0.04 -0.04 1.67 1.56 2dldA1 ARG 135 HD2 -0.19 -0.00 -0.01 -0.04 3.22 2.97 2dldA1 ARG 135 HD3 -0.18 -0.03 -0.02 -0.04 3.22 2.95 2dldA1 TRP 136 H -1.00 0.08 0.11 -0.55 7.97 6.62 2dldA1 TRP 136 HA 0.01 0.27 0.65 -0.75 4.62 4.79 2dldA1 TRP 136 HB2 0.01 0.02 -0.05 -0.04 3.23 3.16 2dldA1 TRP 136 HB3 0.01 0.03 -0.01 -0.04 3.23 3.21 2dldA1 TRP 136 HD1 0.00 0.05 -0.01 -0.04 7.22 7.23 2dldA1 TRP 136 HE1 0.00 0.02 0.03 -0.04 10.20 10.21 2dldA1 TRP 136 HE3 0.01 0.01 -0.28 -0.04 7.59 7.29 2dldA1 TRP 136 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2dldA1 TRP 136 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 2dldA1 TRP 136 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2dldA1 ALA 137 H -0.35 0.03 -0.06 -0.55 8.40 7.47 2dldA1 ALA 137 HA 0.16 0.12 0.83 -0.75 4.34 4.70 2dldA1 ALA 137 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 2dldA1 PRO 138 HA 0.11 0.06 0.41 -0.51 4.44 4.50 2dldA1 PRO 138 HB2 0.05 0.05 0.20 -0.04 2.28 2.54 2dldA1 PRO 138 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2dldA1 PRO 138 HG2 0.04 0.07 -0.10 -0.04 2.03 2.00 2dldA1 PRO 138 HG3 0.02 0.02 0.02 -0.04 2.03 2.04 2dldA1 PRO 138 HD2 0.03 0.10 0.13 -0.04 3.68 3.89 2dldA1 PRO 138 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 2dldA1 THR 139 H 0.08 0.19 -0.32 -0.55 8.28 7.69 2dldA1 THR 139 HA 0.07 0.06 0.52 -0.75 4.39 4.29 2dldA1 THR 139 HB 0.11 0.06 0.11 -0.04 4.32 4.56 2dldA1 THR 139 HG23 0.06 -0.02 0.08 -0.04 1.22 1.30 2dldA1 ILE 140 H 0.09 0.58 -0.13 -0.55 8.25 8.24 2dldA1 ILE 140 HA 0.08 -0.00 0.47 -0.75 4.18 3.98 2dldA1 ILE 140 HB 0.09 -0.04 0.06 -0.04 1.89 1.96 2dldA1 ILE 140 HG12 0.04 0.09 0.08 -0.04 1.49 1.66 2dldA1 ILE 140 HG13 0.06 -0.06 0.04 -0.04 1.21 1.21 2dldA1 ILE 140 HG23 0.06 0.01 -0.19 -0.04 0.93 0.77 2dldA1 ILE 140 HD13 0.04 -0.02 0.00 -0.04 0.88 0.86 2dldA1 GLY 141 H 0.04 0.00 0.21 -0.55 8.43 8.14 2dldA1 GLY 141 HA2 0.10 0.30 0.90 -0.51 4.01 4.80 2dldA1 GLY 141 HA3 0.05 -0.03 0.47 -0.51 4.01 3.98 2dldA1 ARG 142 H 0.10 0.86 0.25 -0.55 8.46 9.12 2dldA1 ARG 142 HA 0.02 0.07 0.66 -0.75 4.34 4.33 2dldA1 ARG 142 HB2 0.08 -0.10 0.01 -0.04 1.90 1.85 2dldA1 ARG 142 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 2dldA1 ARG 142 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.56 2dldA1 ARG 142 HG3 0.18 0.13 0.12 -0.04 1.67 2.05 2dldA1 ARG 142 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.06 2dldA1 ARG 142 HD3 -0.23 -0.01 0.01 -0.04 3.22 2.94 2dldA1 GLU 143 H 0.01 0.17 0.05 -0.55 8.60 8.29 2dldA1 GLU 143 HA 0.03 0.17 0.73 -0.75 4.29 4.46 2dldA1 GLU 143 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 2dldA1 GLU 143 HB3 0.04 -0.09 -0.23 -0.04 1.99 1.67 2dldA1 GLU 143 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.28 2dldA1 GLU 143 HG3 0.02 0.06 -0.10 -0.04 2.34 2.27 2dldA1 VAL 144 H 0.02 0.17 0.09 -0.55 8.24 7.97 2dldA1 VAL 144 HA -0.06 0.04 0.20 -0.75 4.13 3.57 2dldA1 VAL 144 HB 0.05 0.03 0.16 -0.04 2.12 2.32 2dldA1 VAL 144 HG13 -0.50 0.00 -0.03 -0.04 0.97 0.39 2dldA1 VAL 144 HG23 -0.32 0.01 0.09 -0.04 0.95 0.69 2dldA1 ARG 145 H 0.14 0.05 -0.12 -0.55 8.46 7.98 2dldA1 ARG 145 HA 0.08 0.11 -0.22 -0.75 4.34 3.55 2dldA1 ARG 145 HB2 0.10 0.50 0.20 -0.04 1.90 2.66 2dldA1 ARG 145 HB3 0.08 -0.19 0.08 -0.04 1.80 1.73 2dldA1 ARG 145 HG2 0.03 0.12 0.17 -0.04 1.67 1.95 2dldA1 ARG 145 HG3 0.03 -0.03 0.11 -0.04 1.67 1.74 2dldA1 ARG 145 HD2 0.03 -0.10 -0.07 -0.04 3.22 3.04 2dldA1 ARG 145 HD3 0.02 0.02 -0.18 -0.04 3.22 3.05 2dldA1 ASP 146 H 0.03 0.57 -0.98 -0.55 8.40 7.46 2dldA1 ASP 146 HA 0.02 0.27 1.04 -0.75 4.63 5.20 2dldA1 ASP 146 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 2dldA1 ASP 146 HB3 0.00 -0.04 0.19 -0.04 2.70 2.81 2dldA1 GLN 147 H 0.02 0.50 0.17 -0.55 8.47 8.61 2dldA1 GLN 147 HA 0.01 0.21 0.90 -0.75 4.36 4.72 2dldA1 GLN 147 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 2dldA1 GLN 147 HB3 0.02 -0.14 -0.11 -0.04 2.02 1.75 2dldA1 GLN 147 HG2 0.03 -0.05 -0.13 -0.04 2.40 2.21 2dldA1 GLN 147 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2dldA1 GLN 147 HE21 0.01 -0.02 -0.30 -0.04 6.97 6.62 2dldA1 GLN 147 HE22 0.01 -0.05 -0.17 -0.04 7.69 7.44 2dldA1 VAL 148 H 0.03 0.10 0.08 -0.55 8.24 7.90 2dldA1 VAL 148 HA 0.04 0.27 1.05 -0.75 4.13 4.73 2dldA1 VAL 148 HB 0.04 0.05 0.34 -0.04 2.12 2.50 2dldA1 VAL 148 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.96 2dldA1 VAL 148 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 2dldA1 VAL 149 H 0.04 0.39 0.09 -0.55 8.24 8.21 2dldA1 VAL 149 HA 0.10 0.03 0.86 -0.75 4.13 4.36 2dldA1 VAL 149 HB 0.03 0.05 0.06 -0.04 2.12 2.23 2dldA1 VAL 149 HG13 0.18 -0.02 -0.18 -0.04 0.97 0.90 2dldA1 VAL 149 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2dldA1 GLY 150 H 0.11 0.85 0.39 -0.55 8.43 9.24 2dldA1 GLY 150 HA2 0.11 0.25 1.07 -0.51 4.01 4.93 2dldA1 GLY 150 HA3 0.12 -0.03 0.34 -0.51 4.01 3.93 2dldA1 VAL 151 H 0.11 0.65 0.25 -0.55 8.24 8.71 2dldA1 VAL 151 HA 0.17 0.21 0.94 -0.75 4.13 4.69 2dldA1 VAL 151 HB 0.08 -0.14 0.07 -0.04 2.12 2.09 2dldA1 VAL 151 HG13 0.12 0.02 -0.04 -0.04 0.97 1.03 2dldA1 VAL 151 HG23 0.12 0.14 -0.01 -0.04 0.95 1.16 2dldA1 VAL 152 H 0.16 0.54 0.09 -0.55 8.24 8.48 2dldA1 VAL 152 HA 0.25 0.10 0.86 -0.75 4.13 4.59 2dldA1 VAL 152 HB 0.11 -0.13 0.16 -0.04 2.12 2.22 2dldA1 VAL 152 HG13 0.18 -0.01 -0.08 -0.04 0.97 1.01 2dldA1 VAL 152 HG23 0.16 0.03 -0.21 -0.04 0.95 0.89 2dldA1 GLY 153 H 0.22 0.60 0.15 -0.55 8.43 8.85 2dldA1 GLY 153 HA2 0.14 -0.13 0.45 -0.51 4.01 3.96 2dldA1 GLY 153 HA3 0.14 0.44 0.62 -0.51 4.01 4.71 2dldA1 THR 154 H 0.14 0.05 0.17 -0.55 8.28 8.10 2dldA1 THR 154 HA 0.08 0.26 0.86 -0.75 4.39 4.84 2dldA1 THR 154 HB 0.24 -0.06 0.04 -0.04 4.32 4.50 2dldA1 THR 154 HG23 0.18 0.00 0.09 -0.04 1.22 1.46 2dldA1 GLY 155 H 0.11 0.14 -0.09 -0.55 8.43 8.04 2dldA1 GLY 155 HA2 0.10 0.24 0.53 -0.51 4.01 4.37 2dldA1 GLY 155 HA3 0.11 -0.03 0.33 -0.51 4.01 3.90 2dldA1 HIS 156 H 0.03 0.17 0.12 -0.55 8.41 8.19 2dldA1 HIS 156 HA 0.03 0.13 0.33 -0.75 4.63 4.37 2dldA1 HIS 156 HB2 0.03 0.03 0.10 -0.04 3.26 3.39 2dldA1 HIS 156 HB3 0.04 0.10 0.15 -0.04 3.20 3.46 2dldA1 HIS 156 HD2 0.03 0.08 0.04 -0.04 6.97 7.07 2dldA1 HIS 156 HE1 0.06 0.05 0.03 -0.04 7.75 7.85 2dldA1 ILE 157 H 0.01 0.11 -0.00 -0.55 8.25 7.81 2dldA1 ILE 157 HA -0.07 0.06 0.29 -0.75 4.18 3.71 2dldA1 ILE 157 HB 0.12 -0.07 0.06 -0.04 1.89 1.95 2dldA1 ILE 157 HG12 -0.31 -0.06 0.18 -0.04 1.49 1.27 2dldA1 ILE 157 HG13 -0.38 -0.03 0.09 -0.04 1.21 0.85 2dldA1 ILE 157 HG23 0.08 0.04 -0.16 -0.04 0.93 0.84 2dldA1 ILE 157 HD13 0.03 0.02 0.02 -0.04 0.88 0.92 2dldA1 GLY 158 H 0.06 0.02 -0.25 -0.55 8.43 7.71 2dldA1 GLY 158 HA2 -0.44 0.02 0.33 -0.51 4.01 3.41 2dldA1 GLY 158 HA3 -0.10 0.19 0.32 -0.51 4.01 3.91 2dldA1 GLN 159 H 0.03 0.75 -0.26 -0.55 8.47 8.44 2dldA1 GLN 159 HA -0.05 0.04 0.35 -0.75 4.36 3.94 2dldA1 GLN 159 HB2 0.04 0.17 0.13 -0.04 2.15 2.45 2dldA1 GLN 159 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.87 2dldA1 GLN 159 HG2 -0.01 -0.07 -0.06 -0.04 2.40 2.22 2dldA1 GLN 159 HG3 0.05 0.16 -0.19 -0.04 2.39 2.37 2dldA1 GLN 159 HE21 0.10 -0.11 0.01 -0.04 6.97 6.93 2dldA1 GLN 159 HE22 0.09 0.14 -0.03 -0.04 7.69 7.85 2dldA1 VAL 160 H 0.01 0.40 -0.07 -0.55 8.24 8.03 2dldA1 VAL 160 HA -0.01 0.05 0.53 -0.75 4.13 3.94 2dldA1 VAL 160 HB 0.01 0.27 0.21 -0.04 2.12 2.57 2dldA1 VAL 160 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 2dldA1 VAL 160 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 2dldA1 PHE 161 H 0.05 0.50 -0.11 -0.55 8.34 8.24 2dldA1 PHE 161 HA -0.06 0.01 0.20 -0.75 4.62 4.01 2dldA1 PHE 161 HB2 -0.24 -0.07 0.07 -0.04 3.15 2.87 2dldA1 PHE 161 HB3 -0.33 0.14 0.09 -0.04 3.06 2.92 2dldA1 PHE 161 HD2 -0.06 0.13 -0.07 -0.04 7.28 7.24 2dldA1 PHE 161 HE2 0.01 -0.01 -0.20 -0.04 7.38 7.15 2dldA1 PHE 161 HZ 0.02 0.00 -0.12 -0.04 7.32 7.18 2dldA1 MET 162 H -0.04 0.22 -0.83 -0.55 8.47 7.29 2dldA1 MET 162 HA -0.16 0.03 0.41 -0.75 4.52 4.05 2dldA1 MET 162 HB2 -0.12 0.14 0.22 -0.04 2.15 2.35 2dldA1 MET 162 HB3 -0.20 -0.02 -0.15 -0.04 2.03 1.61 2dldA1 MET 162 HG2 -0.20 -0.01 -0.05 -0.04 2.63 2.33 2dldA1 MET 162 HG3 -0.05 0.02 -0.03 -0.04 2.56 2.46 2dldA1 MET 162 HE3 -0.82 0.00 -0.18 -0.04 2.10 1.06 2dldA1 ARG 163 H -0.08 0.55 0.10 -0.55 8.46 8.47 2dldA1 ARG 163 HA -0.05 0.05 0.51 -0.75 4.34 4.09 2dldA1 ARG 163 HB2 -0.04 0.07 0.23 -0.04 1.90 2.11 2dldA1 ARG 163 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 2dldA1 ARG 163 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2dldA1 ARG 163 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 2dldA1 ARG 163 HD2 -0.05 0.39 0.15 -0.04 3.22 3.67 2dldA1 ARG 163 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2dldA1 ILE 164 H -0.12 0.60 -0.28 -0.55 8.25 7.90 2dldA1 ILE 164 HA -0.02 0.04 0.30 -0.75 4.18 3.75 2dldA1 ILE 164 HB -0.20 0.09 0.03 -0.04 1.89 1.77 2dldA1 ILE 164 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 2dldA1 ILE 164 HG13 -0.04 0.11 -0.13 -0.04 1.21 1.11 2dldA1 ILE 164 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 2dldA1 ILE 164 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2dldA1 MET 165 H -0.29 0.42 -0.15 -0.55 8.47 7.91 2dldA1 MET 165 HA 0.01 -0.00 0.37 -0.75 4.52 4.15 2dldA1 MET 165 HB2 -0.29 0.14 0.12 -0.04 2.15 2.08 2dldA1 MET 165 HB3 -0.16 -0.03 0.02 -0.04 2.03 1.82 2dldA1 MET 165 HG2 -0.56 -0.11 0.03 -0.04 2.63 1.95 2dldA1 MET 165 HG3 -1.18 0.06 0.04 -0.04 2.56 1.44 2dldA1 MET 165 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.02 2dldA1 GLU 166 H -0.07 0.46 -0.29 -0.55 8.60 8.15 2dldA1 GLU 166 HA 0.01 0.12 0.30 -0.75 4.29 3.96 2dldA1 GLU 166 HB2 -0.03 0.19 0.21 -0.04 2.09 2.42 2dldA1 GLU 166 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.88 2dldA1 GLU 166 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2dldA1 GLU 166 HG3 -0.04 -0.08 -0.12 -0.04 2.34 2.05 2dldA1 GLY 167 H -0.01 0.48 -0.32 -0.55 8.43 8.04 2dldA1 GLY 167 HA2 -0.04 0.01 0.50 -0.51 4.01 3.97 2dldA1 GLY 167 HA3 -0.06 0.01 0.33 -0.51 4.01 3.78 2dldA1 PHE 168 H 0.17 0.33 -0.41 -0.55 8.34 7.88 2dldA1 PHE 168 HA -0.03 0.03 0.41 -0.75 4.62 4.28 2dldA1 PHE 168 HB2 -0.06 0.07 0.09 -0.04 3.15 3.21 2dldA1 PHE 168 HB3 -0.03 -0.12 -0.04 -0.04 3.06 2.82 2dldA1 PHE 168 HD2 -0.05 0.04 -0.03 -0.04 7.28 7.20 2dldA1 PHE 168 HE2 -0.04 -0.03 -0.06 -0.04 7.38 7.22 2dldA1 PHE 168 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.17 2dldA1 GLY 169 H 0.05 0.21 -0.72 -0.55 8.43 7.42 2dldA1 GLY 169 HA2 0.02 0.14 0.33 -0.51 4.01 3.99 2dldA1 GLY 169 HA3 0.02 0.02 0.60 -0.51 4.01 4.14 2dldA1 ALA 170 H 0.05 0.28 0.01 -0.55 8.40 8.20 2dldA1 ALA 170 HA 0.03 0.40 0.85 -0.75 4.34 4.87 2dldA1 ALA 170 HB3 0.02 -0.02 -0.15 -0.04 1.41 1.22 2dldA1 LYS 171 H 0.03 0.38 0.16 -0.55 8.42 8.44 2dldA1 LYS 171 HA 0.04 0.13 0.81 -0.75 4.32 4.55 2dldA1 LYS 171 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 2dldA1 LYS 171 HB3 0.03 0.02 0.25 -0.04 1.79 2.05 2dldA1 LYS 171 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 2dldA1 LYS 171 HG3 0.05 0.00 -0.47 -0.04 1.46 1.00 2dldA1 LYS 171 HD2 0.05 0.04 -0.00 -0.04 1.69 1.74 2dldA1 LYS 171 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 2dldA1 LYS 171 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 2dldA1 LYS 171 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 2dldA1 VAL 172 H 0.09 0.20 0.12 -0.55 8.24 8.10 2dldA1 VAL 172 HA 0.05 0.29 0.98 -0.75 4.13 4.70 2dldA1 VAL 172 HB 0.03 -0.04 0.05 -0.04 2.12 2.13 2dldA1 VAL 172 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 2dldA1 VAL 172 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 2dldA1 ILE 173 H 0.07 0.52 0.39 -0.55 8.25 8.68 2dldA1 ILE 173 HA 0.09 0.31 0.76 -0.75 4.18 4.58 2dldA1 ILE 173 HB 0.08 0.06 0.03 -0.04 1.89 2.01 2dldA1 ILE 173 HG12 0.07 0.10 0.04 -0.04 1.49 1.66 2dldA1 ILE 173 HG13 0.06 0.04 -0.19 -0.04 1.21 1.07 2dldA1 ILE 173 HG23 0.09 -0.06 -0.10 -0.04 0.93 0.82 2dldA1 ILE 173 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.78 2dldA1 ALA 174 H 0.02 0.62 0.26 -0.55 8.40 8.76 2dldA1 ALA 174 HA 0.05 0.25 0.91 -0.75 4.34 4.80 2dldA1 ALA 174 HB3 -0.34 -0.02 -0.19 -0.04 1.41 0.82 2dldA1 TYR 175 H 0.19 0.36 0.22 -0.55 8.29 8.51 2dldA1 TYR 175 HA 0.31 0.22 0.82 -0.75 4.56 5.16 2dldA1 TYR 175 HB2 0.09 0.08 -0.18 -0.04 3.06 3.01 2dldA1 TYR 175 HB3 0.10 -0.12 0.10 -0.04 2.98 3.03 2dldA1 TYR 175 HD2 0.07 0.03 -0.17 -0.04 7.15 7.04 2dldA1 TYR 175 HE2 0.02 0.07 -0.03 -0.04 6.85 6.87 2dldA1 ASP 176 H -0.79 0.45 0.12 -0.55 8.40 7.62 2dldA1 ASP 176 HA -0.14 0.01 0.27 -0.75 4.63 4.01 2dldA1 ASP 176 HB2 0.20 0.08 -0.22 -0.04 2.71 2.73 2dldA1 ASP 176 HB3 -0.06 0.06 -0.28 -0.04 2.70 2.38 2dldA1 ILE 177 H -0.04 0.08 0.14 -0.55 8.25 7.87 2dldA1 ILE 177 HA -0.08 0.16 0.61 -0.75 4.18 4.11 2dldA1 ILE 177 HB 0.06 -0.10 0.21 -0.04 1.89 2.02 2dldA1 ILE 177 HG12 0.07 -0.03 0.06 -0.04 1.49 1.55 2dldA1 ILE 177 HG13 0.05 0.07 0.06 -0.04 1.21 1.35 2dldA1 ILE 177 HG23 0.10 0.00 -0.10 -0.04 0.93 0.90 2dldA1 ILE 177 HD13 0.07 0.01 0.04 -0.04 0.88 0.96 2dldA1 PHE 178 H 0.10 -0.02 -0.02 -0.55 8.34 7.84 2dldA1 PHE 178 HA -0.10 0.30 0.78 -0.75 4.62 4.85 2dldA1 PHE 178 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.12 2dldA1 PHE 178 HB3 -0.01 -0.09 0.15 -0.04 3.06 3.07 2dldA1 PHE 178 HD2 -0.01 -0.03 0.04 -0.04 7.28 7.23 2dldA1 PHE 178 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 2dldA1 PHE 178 HZ -0.00 0.02 -0.03 -0.04 7.32 7.26 2dldA1 LYS 179 H -0.48 0.37 -0.12 -0.55 8.42 7.63 2dldA1 LYS 179 HA -1.06 -0.04 0.20 -0.75 4.32 2.67 2dldA1 LYS 179 HB2 -0.47 0.05 0.09 -0.04 1.87 1.51 2dldA1 LYS 179 HB3 -0.46 0.02 0.06 -0.04 1.79 1.37 2dldA1 LYS 179 HG2 -0.50 0.02 -0.09 -0.04 1.46 0.85 2dldA1 LYS 179 HG3 -1.55 -0.08 -0.08 -0.04 1.46 -0.29 2dldA1 LYS 179 HD2 -0.27 0.00 -0.00 -0.04 1.69 1.37 2dldA1 LYS 179 HD3 -0.25 0.06 -0.06 -0.04 1.68 1.40 2dldA1 LYS 179 HE2 -0.55 -0.10 -0.01 -0.04 2.99 2.28 2dldA1 LYS 179 HE3 -0.40 -0.01 -0.05 -0.04 2.99 2.48 2dldA1 ASN 180 H -0.16 0.19 0.32 -0.55 8.53 8.34 2dldA1 ASN 180 HA -0.17 0.10 0.35 -0.75 4.76 4.28 2dldA1 ASN 180 HB2 0.38 0.09 0.18 -0.04 2.88 3.48 2dldA1 ASN 180 HB3 0.22 -0.03 0.23 -0.04 2.79 3.17 2dldA1 ASN 180 HD21 0.12 0.02 0.05 -0.04 7.03 7.18 2dldA1 ASN 180 HD22 0.16 0.12 0.09 -0.04 7.74 8.06 2dldA1 PRO 181 HA -0.08 0.11 0.36 -0.51 4.44 4.32 2dldA1 PRO 181 HB2 0.02 0.01 -0.01 -0.04 2.28 2.27 2dldA1 PRO 181 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2dldA1 PRO 181 HG2 0.10 -0.01 0.07 -0.04 2.03 2.15 2dldA1 PRO 181 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2dldA1 PRO 181 HD2 -0.03 -0.01 0.16 -0.04 3.68 3.76 2dldA1 PRO 181 HD3 -0.51 0.27 0.05 -0.04 3.65 3.42 2dldA1 GLU 182 H 0.07 -0.03 -0.58 -0.55 8.60 7.52 2dldA1 GLU 182 HA 0.06 0.11 0.41 -0.75 4.29 4.12 2dldA1 GLU 182 HB2 0.08 0.01 0.05 -0.04 2.09 2.18 2dldA1 GLU 182 HB3 0.10 -0.12 0.11 -0.04 1.99 2.04 2dldA1 GLU 182 HG2 0.06 0.03 -0.01 -0.04 2.34 2.38 2dldA1 GLU 182 HG3 0.07 -0.00 -0.02 -0.04 2.34 2.34 2dldA1 LEU 183 H 0.15 0.08 0.05 -0.55 8.37 8.11 2dldA1 LEU 183 HA 0.28 0.06 0.34 -0.75 4.35 4.28 2dldA1 LEU 183 HB2 0.21 -0.00 0.10 -0.04 1.64 1.91 2dldA1 LEU 183 HB3 0.12 -0.01 -0.09 -0.04 1.64 1.63 2dldA1 LEU 183 HG -0.23 0.04 -0.02 -0.04 1.64 1.40 2dldA1 LEU 183 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 2dldA1 LEU 183 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2dldA1 GLU 184 H 0.27 0.45 -0.43 -0.55 8.60 8.35 2dldA1 GLU 184 HA 0.33 -0.14 0.22 -0.75 4.29 3.95 2dldA1 GLU 184 HB2 0.13 0.01 -0.02 -0.04 2.09 2.17 2dldA1 GLU 184 HB3 0.23 -0.11 -0.17 -0.04 1.99 1.90 2dldA1 GLU 184 HG2 0.01 0.04 -0.34 -0.04 2.34 2.00 2dldA1 GLU 184 HG3 0.02 0.12 -0.26 -0.04 2.34 2.18 2dldA1 LYS 185 H 0.08 0.62 -0.47 -0.55 8.42 8.09 2dldA1 LYS 185 HA 0.01 0.00 0.47 -0.75 4.32 4.05 2dldA1 LYS 185 HB2 0.03 0.17 0.26 -0.04 1.87 2.29 2dldA1 LYS 185 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 2dldA1 LYS 185 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 2dldA1 LYS 185 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2dldA1 LYS 185 HD2 0.00 0.00 0.21 -0.04 1.69 1.86 2dldA1 LYS 185 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 2dldA1 LYS 185 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2dldA1 LYS 185 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 2dldA1 LYS 186 H -0.03 0.35 -0.09 -0.55 8.42 8.10 2dldA1 LYS 186 HA -0.13 0.13 0.57 -0.75 4.32 4.13 2dldA1 LYS 186 HB2 -0.12 -0.02 0.14 -0.04 1.87 1.82 2dldA1 LYS 186 HB3 -0.80 -0.04 0.08 -0.04 1.79 0.98 2dldA1 LYS 186 HG2 -0.19 0.03 0.10 -0.04 1.46 1.36 2dldA1 LYS 186 HG3 -0.09 0.01 0.02 -0.04 1.46 1.36 2dldA1 LYS 186 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2dldA1 LYS 186 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2dldA1 LYS 186 HE2 0.12 0.02 0.04 -0.04 2.99 3.13 2dldA1 LYS 186 HE3 0.22 -0.05 -0.01 -0.04 2.99 3.11 2dldA1 GLY 187 H -0.07 0.32 -0.72 -0.55 8.43 7.41 2dldA1 GLY 187 HA2 -0.02 0.07 0.28 -0.51 4.01 3.84 2dldA1 GLY 187 HA3 -0.10 0.12 0.44 -0.51 4.01 3.96 2dldA1 TYR 188 H -0.38 0.15 -0.33 -0.55 8.29 7.17 2dldA1 TYR 188 HA -0.06 0.19 0.29 -0.75 4.56 4.23 2dldA1 TYR 188 HB2 -0.33 -0.11 -0.23 -0.04 3.06 2.35 2dldA1 TYR 188 HB3 -0.28 -0.10 -0.25 -0.04 2.98 2.32 2dldA1 TYR 188 HD2 -0.07 0.09 -0.05 -0.04 7.15 7.08 2dldA1 TYR 188 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 2dldA1 TYR 189 H 0.16 0.00 -0.46 -0.55 8.29 7.44 2dldA1 TYR 189 HA 0.10 0.09 0.63 -0.75 4.56 4.62 2dldA1 TYR 189 HB2 0.01 -0.00 -0.03 -0.04 3.06 3.00 2dldA1 TYR 189 HB3 0.00 0.15 -0.11 -0.04 2.98 2.98 2dldA1 TYR 189 HD2 -0.01 0.08 -0.22 -0.04 7.15 6.97 2dldA1 TYR 189 HE2 -0.02 -0.08 -0.38 -0.04 6.85 6.33 2dldA1 VAL 190 H 0.25 0.37 0.32 -0.55 8.24 8.63 2dldA1 VAL 190 HA 0.11 0.22 0.82 -0.75 4.13 4.52 2dldA1 VAL 190 HB 0.17 0.02 0.08 -0.04 2.12 2.35 2dldA1 VAL 190 HG13 0.08 -0.10 -0.10 -0.04 0.97 0.81 2dldA1 VAL 190 HG23 0.08 0.03 -0.04 -0.04 0.95 0.98 2dldA1 ASP 191 H 0.07 0.15 0.13 -0.55 8.40 8.20 2dldA1 ASP 191 HA 0.07 0.11 0.30 -0.75 4.63 4.36 2dldA1 ASP 191 HB2 0.04 0.01 0.17 -0.04 2.71 2.89 2dldA1 ASP 191 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 2dldA1 SER 192 H 0.07 0.15 -0.03 -0.55 8.46 8.10 2dldA1 SER 192 HA 0.27 0.24 0.81 -0.75 4.49 5.05 2dldA1 SER 192 HB2 -0.04 -0.05 0.04 -0.04 3.95 3.87 2dldA1 SER 192 HB3 0.03 0.12 -0.29 -0.04 3.93 3.75 2dldA1 LEU 193 H -0.42 0.21 0.12 -0.55 8.37 7.73 2dldA1 LEU 193 HA -0.59 0.07 0.36 -0.75 4.35 3.44 2dldA1 LEU 193 HB2 -0.66 0.01 0.16 -0.04 1.64 1.11 2dldA1 LEU 193 HB3 -0.74 0.09 0.05 -0.04 1.64 0.99 2dldA1 LEU 193 HG -1.29 0.06 -0.04 -0.04 1.64 0.33 2dldA1 LEU 193 HD13 -0.71 -0.01 -0.04 -0.04 0.93 0.13 2dldA1 LEU 193 HD23 -0.24 0.01 -0.02 -0.04 0.89 0.60 2dldA1 ASP 194 H -0.27 0.10 -0.09 -0.55 8.40 7.60 2dldA1 ASP 194 HA -0.13 0.12 0.23 -0.75 4.63 4.10 2dldA1 ASP 194 HB2 -0.07 -0.07 -0.03 -0.04 2.71 2.49 2dldA1 ASP 194 HB3 -0.03 0.12 0.00 -0.04 2.70 2.75 2dldA1 ASP 195 H -0.11 0.16 -0.99 -0.55 8.40 6.92 2dldA1 ASP 195 HA 0.00 0.17 0.57 -0.75 4.63 4.62 2dldA1 ASP 195 HB2 0.01 0.27 0.20 -0.04 2.71 3.14 2dldA1 ASP 195 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 2dldA1 LEU 196 H -0.04 0.22 0.13 -0.55 8.37 8.13 2dldA1 LEU 196 HA 0.07 0.08 0.43 -0.75 4.35 4.17 2dldA1 LEU 196 HB2 0.09 0.02 0.01 -0.04 1.64 1.71 2dldA1 LEU 196 HB3 0.01 -0.02 0.10 -0.04 1.64 1.68 2dldA1 LEU 196 HG 0.12 0.01 -0.05 -0.04 1.64 1.68 2dldA1 LEU 196 HD13 0.14 -0.04 -0.32 -0.04 0.93 0.66 2dldA1 LEU 196 HD23 0.23 -0.01 -0.34 -0.04 0.89 0.73 2dldA1 TYR 197 H 0.00 0.68 -0.19 -0.55 8.29 8.23 2dldA1 TYR 197 HA -0.00 -0.04 0.16 -0.75 4.56 3.92 2dldA1 TYR 197 HB2 -0.02 0.01 -0.16 -0.04 3.06 2.85 2dldA1 TYR 197 HB3 -0.01 0.10 -0.06 -0.04 2.98 2.96 2dldA1 TYR 197 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.00 2dldA1 TYR 197 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 2dldA1 LYS 198 H 0.09 0.39 -0.67 -0.55 8.42 7.68 2dldA1 LYS 198 HA 0.05 0.19 0.70 -0.75 4.32 4.51 2dldA1 LYS 198 HB2 0.04 -0.11 0.23 -0.04 1.87 1.98 2dldA1 LYS 198 HB3 0.05 0.43 0.18 -0.04 1.79 2.40 2dldA1 LYS 198 HG2 0.06 -0.05 -0.13 -0.04 1.46 1.30 2dldA1 LYS 198 HG3 0.06 0.02 -0.10 -0.04 1.46 1.40 2dldA1 LYS 198 HD2 0.03 -0.07 0.04 -0.04 1.69 1.64 2dldA1 LYS 198 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 2dldA1 LYS 198 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2dldA1 LYS 198 HE3 0.03 0.03 0.09 -0.04 2.99 3.10 2dldA1 GLN 199 H 0.07 0.04 0.17 -0.55 8.47 8.21 2dldA1 GLN 199 HA 0.03 0.14 0.61 -0.75 4.36 4.38 2dldA1 GLN 199 HB2 0.04 -0.06 0.12 -0.04 2.15 2.21 2dldA1 GLN 199 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2dldA1 GLN 199 HG2 0.04 0.13 -0.24 -0.04 2.40 2.29 2dldA1 GLN 199 HG3 0.05 -0.07 -0.10 -0.04 2.39 2.23 2dldA1 GLN 199 HE21 0.03 -0.08 -0.05 -0.04 6.97 6.83 2dldA1 GLN 199 HE22 0.03 0.09 -0.06 -0.04 7.69 7.70 2dldA1 ALA 200 H 0.07 -0.03 0.21 -0.55 8.40 8.10 2dldA1 ALA 200 HA 0.06 0.18 0.91 -0.75 4.34 4.73 2dldA1 ALA 200 HB3 0.09 -0.00 0.11 -0.04 1.41 1.57 2dldA1 ASP 201 H 0.05 0.76 0.48 -0.55 8.40 9.14 2dldA1 ASP 201 HA 0.02 0.19 0.72 -0.75 4.63 4.81 2dldA1 ASP 201 HB2 0.03 -0.25 0.20 -0.04 2.71 2.65 2dldA1 ASP 201 HB3 0.02 0.10 0.12 -0.04 2.70 2.89 2dldA1 VAL 202 H 0.06 0.37 0.39 -0.55 8.24 8.51 2dldA1 VAL 202 HA 0.07 0.24 0.91 -0.75 4.13 4.59 2dldA1 VAL 202 HB 0.09 -0.10 0.15 -0.04 2.12 2.22 2dldA1 VAL 202 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.87 2dldA1 VAL 202 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 2dldA1 ILE 203 H 0.06 0.45 0.27 -0.55 8.25 8.48 2dldA1 ILE 203 HA 0.09 0.31 1.10 -0.75 4.18 4.93 2dldA1 ILE 203 HB -0.00 0.01 0.13 -0.04 1.89 2.00 2dldA1 ILE 203 HG12 0.10 -0.06 -0.09 -0.04 1.49 1.40 2dldA1 ILE 203 HG13 0.07 0.18 -0.41 -0.04 1.21 1.01 2dldA1 ILE 203 HG23 0.02 -0.04 -0.14 -0.04 0.93 0.73 2dldA1 ILE 203 HD13 -0.05 0.02 -0.16 -0.04 0.88 0.66 2dldA1 SER 204 H 0.08 0.74 0.28 -0.55 8.46 9.01 2dldA1 SER 204 HA -0.10 0.29 1.41 -0.75 4.49 5.33 2dldA1 SER 204 HB2 -0.19 -0.01 -0.08 -0.04 3.95 3.63 2dldA1 SER 204 HB3 -0.37 -0.01 0.13 -0.04 3.93 3.65 2dldA1 LEU 205 H -0.14 0.53 0.31 -0.55 8.37 8.51 2dldA1 LEU 205 HA -0.03 0.05 0.59 -0.75 4.35 4.21 2dldA1 LEU 205 HB2 -0.12 0.01 0.32 -0.04 1.64 1.82 2dldA1 LEU 205 HB3 -0.09 -0.09 0.06 -0.04 1.64 1.48 2dldA1 LEU 205 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 2dldA1 LEU 205 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 2dldA1 LEU 205 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2dldA1 HIS 206 H 0.03 0.81 0.34 -0.55 8.41 9.05 2dldA1 HIS 206 HA -0.03 0.04 0.72 -0.75 4.63 4.60 2dldA1 HIS 206 HB2 0.01 0.21 0.17 -0.04 3.26 3.61 2dldA1 HIS 206 HB3 0.00 -0.25 0.14 -0.04 3.20 3.05 2dldA1 HIS 206 HD2 -0.19 0.31 -0.22 -0.04 6.97 6.83 2dldA1 HIS 206 HE1 -0.22 -0.04 -0.17 -0.04 7.75 7.28 2dldA1 VAL 207 H -0.04 0.24 0.06 -0.55 8.24 7.95 2dldA1 VAL 207 HA -0.03 0.08 0.67 -0.75 4.13 4.10 2dldA1 VAL 207 HB 0.08 0.06 -0.62 -0.04 2.12 1.59 2dldA1 VAL 207 HG13 0.04 0.02 -0.01 -0.04 0.97 0.98 2dldA1 VAL 207 HG23 0.08 -0.01 0.04 -0.04 0.95 1.02 2dldA1 PRO 208 HA -0.10 0.09 0.55 -0.51 4.44 4.47 2dldA1 PRO 208 HB2 0.00 0.03 -0.07 -0.04 2.28 2.21 2dldA1 PRO 208 HB3 -0.20 0.06 0.11 -0.04 2.02 1.94 2dldA1 PRO 208 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 2dldA1 PRO 208 HG3 -0.84 0.08 0.09 -0.04 2.03 1.32 2dldA1 PRO 208 HD2 -0.03 0.10 0.23 -0.04 3.68 3.93 2dldA1 PRO 208 HD3 -0.17 0.16 0.23 -0.04 3.65 3.82 2dldA1 ASP 209 H 0.02 0.16 0.05 -0.55 8.40 8.08 2dldA1 ASP 209 HA 0.04 0.09 0.41 -0.75 4.63 4.41 2dldA1 ASP 209 HB2 0.04 -0.07 0.11 -0.04 2.71 2.75 2dldA1 ASP 209 HB3 0.05 0.04 0.15 -0.04 2.70 2.90 2dldA1 VAL 210 H 0.04 0.37 -0.08 -0.55 8.24 8.03 2dldA1 VAL 210 HA 0.05 0.28 0.49 -0.75 4.13 4.20 2dldA1 VAL 210 HB 0.06 0.06 0.04 -0.04 2.12 2.24 2dldA1 VAL 210 HG13 0.05 -0.16 -0.02 -0.04 0.97 0.80 2dldA1 VAL 210 HG23 0.08 0.02 -0.01 -0.04 0.95 1.00 2dldA1 PRO 211 HA 0.03 0.11 0.38 -0.51 4.44 4.45 2dldA1 PRO 211 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 2dldA1 PRO 211 HB3 0.02 0.07 0.12 -0.04 2.02 2.20 2dldA1 PRO 211 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 2dldA1 PRO 211 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 2dldA1 PRO 211 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2dldA1 PRO 211 HD3 0.04 0.23 0.19 -0.04 3.65 4.07 2dldA1 ALA 212 H 0.04 0.01 -0.32 -0.55 8.40 7.59 2dldA1 ALA 212 HA 0.03 0.16 0.24 -0.75 4.34 4.02 2dldA1 ALA 212 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 2dldA1 ASN 213 H 0.05 -0.10 -0.17 -0.55 8.53 7.77 2dldA1 ASN 213 HA 0.06 0.09 0.31 -0.75 4.76 4.47 2dldA1 ASN 213 HB2 0.05 -0.20 0.14 -0.04 2.88 2.83 2dldA1 ASN 213 HB3 0.05 -0.02 0.10 -0.04 2.79 2.88 2dldA1 ASN 213 HD21 0.08 -0.03 0.02 -0.04 7.03 7.06 2dldA1 ASN 213 HD22 0.05 0.12 0.07 -0.04 7.74 7.94 2dldA1 VAL 214 H 0.06 0.39 -0.63 -0.55 8.24 7.51 2dldA1 VAL 214 HA 0.12 -0.12 0.14 -0.75 4.13 3.52 2dldA1 VAL 214 HB 0.04 0.16 0.10 -0.04 2.12 2.38 2dldA1 VAL 214 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 2dldA1 VAL 214 HG23 0.05 0.05 -0.21 -0.04 0.95 0.80 2dldA1 HIS 215 H 0.14 0.09 0.43 -0.55 8.41 8.53 2dldA1 HIS 215 HA 0.01 0.01 -0.11 -0.75 4.63 3.79 2dldA1 HIS 215 HB2 0.01 0.31 0.47 -0.04 3.26 4.01 2dldA1 HIS 215 HB3 0.00 -0.15 0.16 -0.04 3.20 3.17 2dldA1 HIS 215 HD2 -0.00 -0.12 0.02 -0.04 6.97 6.82 2dldA1 HIS 215 HE1 -0.01 -0.12 0.02 -0.04 7.75 7.59 2dldA1 MET 216 H 0.07 0.29 0.28 -0.55 8.47 8.56 2dldA1 MET 216 HA 0.08 0.04 0.30 -0.75 4.52 4.19 2dldA1 MET 216 HB2 0.11 -0.07 0.06 -0.04 2.15 2.21 2dldA1 MET 216 HB3 0.07 0.05 0.10 -0.04 2.03 2.21 2dldA1 MET 216 HG2 0.05 0.07 0.20 -0.04 2.63 2.91 2dldA1 MET 216 HG3 0.06 -0.04 -0.14 -0.04 2.56 2.41 2dldA1 MET 216 HE3 0.05 -0.03 0.04 -0.04 2.10 2.12 2dldA1 ILE 217 H -0.01 0.61 0.00 -0.55 8.25 8.30 2dldA1 ILE 217 HA -0.09 0.21 1.06 -0.75 4.18 4.61 2dldA1 ILE 217 HB -0.07 -0.04 0.08 -0.04 1.89 1.81 2dldA1 ILE 217 HG12 -0.09 -0.04 -0.06 -0.04 1.49 1.26 2dldA1 ILE 217 HG13 -0.19 0.07 -0.02 -0.04 1.21 1.03 2dldA1 ILE 217 HG23 -0.15 -0.03 -0.17 -0.04 0.93 0.53 2dldA1 ILE 217 HD13 -0.10 0.04 -0.17 -0.04 0.88 0.61 2dldA1 ASN 218 H -0.05 0.22 0.09 -0.55 8.53 8.25 2dldA1 ASN 218 HA -0.03 0.05 0.56 -0.75 4.76 4.58 2dldA1 ASN 218 HB2 0.04 -0.10 0.13 -0.04 2.88 2.91 2dldA1 ASN 218 HB3 0.06 0.28 -0.22 -0.04 2.79 2.87 2dldA1 ASN 218 HD21 0.05 0.01 -0.05 -0.04 7.03 7.00 2dldA1 ASN 218 HD22 0.03 0.03 -0.65 -0.04 7.74 7.11 2dldA1 ASP 219 H -0.00 0.18 0.14 -0.55 8.40 8.17 2dldA1 ASP 219 HA -0.02 0.10 0.17 -0.75 4.63 4.11 2dldA1 ASP 219 HB2 -0.00 0.05 0.08 -0.04 2.71 2.80 2dldA1 ASP 219 HB3 -0.01 0.10 0.11 -0.04 2.70 2.87 2dldA1 LYS 220 H 0.01 0.01 -0.31 -0.55 8.42 7.58 2dldA1 LYS 220 HA 0.01 0.18 0.46 -0.75 4.32 4.21 2dldA1 LYS 220 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.83 2dldA1 LYS 220 HB3 0.03 0.07 -0.06 -0.04 1.79 1.79 2dldA1 LYS 220 HG2 0.01 0.07 -0.02 -0.04 1.46 1.48 2dldA1 LYS 220 HG3 0.01 -0.11 -0.03 -0.04 1.46 1.29 2dldA1 LYS 220 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2dldA1 LYS 220 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 2dldA1 LYS 220 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2dldA1 LYS 220 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2dldA1 SER 221 H 0.01 0.04 -0.00 -0.55 8.46 7.96 2dldA1 SER 221 HA 0.13 0.10 0.55 -0.75 4.49 4.52 2dldA1 SER 221 HB2 -0.25 -0.01 0.10 -0.04 3.95 3.75 2dldA1 SER 221 HB3 0.12 0.11 0.22 -0.04 3.93 4.35 2dldA1 ILE 222 H -0.06 0.44 -0.14 -0.55 8.25 7.94 2dldA1 ILE 222 HA -0.14 0.07 0.32 -0.75 4.18 3.68 2dldA1 ILE 222 HB -0.06 0.06 -0.08 -0.04 1.89 1.77 2dldA1 ILE 222 HG12 -0.14 0.01 -0.09 -0.04 1.49 1.24 2dldA1 ILE 222 HG13 -0.11 -0.07 -0.03 -0.04 1.21 0.96 2dldA1 ILE 222 HG23 -0.07 0.02 -0.23 -0.04 0.93 0.61 2dldA1 ILE 222 HD13 -0.10 -0.04 -0.37 -0.04 0.88 0.33 2dldA1 ALA 223 H -0.02 0.34 -0.10 -0.55 8.40 8.07 2dldA1 ALA 223 HA -0.01 0.06 0.42 -0.75 4.34 4.05 2dldA1 ALA 223 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2dldA1 GLU 224 H 0.00 0.08 -0.85 -0.55 8.60 7.28 2dldA1 GLU 224 HA 0.03 0.13 0.84 -0.75 4.29 4.53 2dldA1 GLU 224 HB2 0.13 0.05 -0.06 -0.04 2.09 2.17 2dldA1 GLU 224 HB3 0.07 -0.06 0.08 -0.04 1.99 2.04 2dldA1 GLU 224 HG2 0.05 -0.05 -0.08 -0.04 2.34 2.22 2dldA1 GLU 224 HG3 0.08 0.11 0.10 -0.04 2.34 2.59 2dldA1 MET 225 H -0.03 0.23 -0.09 -0.55 8.47 8.03 2dldA1 MET 225 HA 0.00 0.50 0.62 -0.75 4.52 4.89 2dldA1 MET 225 HB2 -0.07 0.26 0.27 -0.04 2.15 2.56 2dldA1 MET 225 HB3 -0.04 0.06 0.06 -0.04 2.03 2.06 2dldA1 MET 225 HG2 -0.10 -0.09 0.02 -0.04 2.63 2.41 2dldA1 MET 225 HG3 -0.15 0.10 0.11 -0.04 2.56 2.58 2dldA1 MET 225 HE3 -0.47 -0.05 -0.09 -0.04 2.10 1.45 2dldA1 LYS 226 H 0.00 0.04 0.11 -0.55 8.42 8.02 2dldA1 LYS 226 HA 0.00 0.11 0.44 -0.75 4.32 4.12 2dldA1 LYS 226 HB2 0.00 0.03 -0.00 -0.04 1.87 1.86 2dldA1 LYS 226 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.81 2dldA1 LYS 226 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 2dldA1 LYS 226 HG3 0.02 -0.09 -0.20 -0.04 1.46 1.16 2dldA1 LYS 226 HD2 0.02 -0.11 -0.36 -0.04 1.69 1.20 2dldA1 LYS 226 HD3 0.02 0.19 -0.43 -0.04 1.68 1.42 2dldA1 LYS 226 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.96 2dldA1 LYS 226 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 2dldA1 ASP 227 H -0.01 0.08 0.12 -0.55 8.40 8.05 2dldA1 ASP 227 HA -0.01 0.16 0.81 -0.75 4.63 4.83 2dldA1 ASP 227 HB2 -0.03 -0.04 0.10 -0.04 2.71 2.70 2dldA1 ASP 227 HB3 -0.02 0.07 0.04 -0.04 2.70 2.76 2dldA1 GLY 228 H 0.01 0.58 0.35 -0.55 8.43 8.83 2dldA1 GLY 228 HA2 0.10 0.02 0.36 -0.51 4.01 3.97 2dldA1 GLY 228 HA3 -0.11 0.01 0.49 -0.51 4.01 3.89 2dldA1 VAL 229 H 0.03 0.19 0.02 -0.55 8.24 7.93 2dldA1 VAL 229 HA 0.04 0.28 0.66 -0.75 4.13 4.35 2dldA1 VAL 229 HB 0.00 0.06 0.01 -0.04 2.12 2.15 2dldA1 VAL 229 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.83 2dldA1 VAL 229 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 2dldA1 VAL 230 H 0.07 0.43 0.31 -0.55 8.24 8.50 2dldA1 VAL 230 HA 0.11 0.22 0.74 -0.75 4.13 4.44 2dldA1 VAL 230 HB 0.09 -0.16 0.12 -0.04 2.12 2.13 2dldA1 VAL 230 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.77 2dldA1 VAL 230 HG23 0.22 0.08 -0.22 -0.04 0.95 0.98 2dldA1 ILE 231 H 0.13 0.48 0.28 -0.55 8.25 8.60 2dldA1 ILE 231 HA 0.06 0.13 1.09 -0.75 4.18 4.71 2dldA1 ILE 231 HB 0.01 0.02 0.12 -0.04 1.89 2.01 2dldA1 ILE 231 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.38 2dldA1 ILE 231 HG13 -0.01 0.02 -0.72 -0.04 1.21 0.46 2dldA1 ILE 231 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2dldA1 ILE 231 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 2dldA1 VAL 232 H 0.05 0.77 0.42 -0.55 8.24 8.92 2dldA1 VAL 232 HA 0.01 0.20 1.21 -0.75 4.13 4.80 2dldA1 VAL 232 HB -0.04 0.06 0.13 -0.04 2.12 2.23 2dldA1 VAL 232 HG13 -0.09 -0.03 -0.10 -0.04 0.97 0.71 2dldA1 VAL 232 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.67 2dldA1 ASN 233 H -0.05 0.69 0.21 -0.55 8.53 8.84 2dldA1 ASN 233 HA -0.09 0.15 1.05 -0.75 4.76 5.11 2dldA1 ASN 233 HB2 0.05 0.06 0.01 -0.04 2.88 2.97 2dldA1 ASN 233 HB3 0.14 0.08 0.18 -0.04 2.79 3.15 2dldA1 ASN 233 HD21 0.07 -0.06 -0.18 -0.04 7.03 6.82 2dldA1 ASN 233 HD22 0.13 0.07 0.11 -0.04 7.74 8.00 2dldA1 CYS 234 H -0.17 0.32 -0.07 -0.55 8.50 8.03 2dldA1 CYS 234 HA -0.06 0.04 0.84 -0.75 4.58 4.65 2dldA1 CYS 234 HB2 -0.07 0.08 0.03 -0.04 2.97 2.97 2dldA1 CYS 234 HB3 -0.02 -0.03 0.21 -0.04 2.97 3.09 2dldA1 SER 235 H -0.06 0.04 -0.40 -0.55 8.46 7.49 2dldA1 SER 235 HA -0.02 0.27 0.98 -0.75 4.49 4.96 2dldA1 SER 235 HB2 -0.05 -0.14 0.16 -0.04 3.95 3.88 2dldA1 SER 235 HB3 -0.03 0.06 -0.00 -0.04 3.93 3.92 2dldA1 ARG 236 H 0.01 0.24 0.09 -0.55 8.46 8.24 2dldA1 ARG 236 HA 0.11 0.18 0.80 -0.75 4.34 4.68 2dldA1 ARG 236 HB2 0.03 0.04 0.07 -0.04 1.90 2.00 2dldA1 ARG 236 HB3 0.05 -0.03 0.06 -0.04 1.80 1.84 2dldA1 ARG 236 HG2 0.07 0.10 -0.27 -0.04 1.67 1.53 2dldA1 ARG 236 HG3 0.04 -0.15 0.02 -0.04 1.67 1.54 2dldA1 ARG 236 HD2 0.06 0.00 0.06 -0.04 3.22 3.30 2dldA1 ARG 236 HD3 0.09 0.02 0.12 -0.04 3.22 3.40 2dldA1 GLY 237 H 0.10 0.24 -0.02 -0.55 8.43 8.20 2dldA1 GLY 237 HA2 0.09 0.20 0.16 -0.51 4.01 3.94 2dldA1 GLY 237 HA3 0.07 0.11 -0.16 -0.51 4.01 3.52 2dldA1 ARG 238 H 0.04 0.12 -0.16 -0.55 8.46 7.91 2dldA1 ARG 238 HA 0.00 0.13 0.38 -0.75 4.34 4.10 2dldA1 ARG 238 HB2 0.09 0.05 -0.12 -0.04 1.90 1.88 2dldA1 ARG 238 HB3 0.13 0.08 0.07 -0.04 1.80 2.03 2dldA1 ARG 238 HG2 0.03 -0.20 0.10 -0.04 1.67 1.57 2dldA1 ARG 238 HG3 0.04 0.02 -0.00 -0.04 1.67 1.69 2dldA1 ARG 238 HD2 0.01 0.00 0.06 -0.04 3.22 3.25 2dldA1 ARG 238 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 2dldA1 LEU 239 H 0.02 0.24 -0.67 -0.55 8.37 7.41 2dldA1 LEU 239 HA 0.04 0.10 0.53 -0.75 4.35 4.26 2dldA1 LEU 239 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 2dldA1 LEU 239 HB3 0.02 -0.01 0.14 -0.04 1.64 1.75 2dldA1 LEU 239 HG 0.03 0.21 0.03 -0.04 1.64 1.87 2dldA1 LEU 239 HD13 -0.00 -0.05 0.07 -0.04 0.93 0.91 2dldA1 LEU 239 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 2dldA1 VAL 240 H -0.09 0.43 -0.17 -0.55 8.24 7.86 2dldA1 VAL 240 HA -0.12 0.18 0.96 -0.75 4.13 4.39 2dldA1 VAL 240 HB -0.05 -0.08 -0.27 -0.04 2.12 1.67 2dldA1 VAL 240 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.78 2dldA1 VAL 240 HG23 0.07 0.07 0.05 -0.04 0.95 1.10 2dldA1 ASP 241 H -0.16 0.66 0.24 -0.55 8.40 8.59 2dldA1 ASP 241 HA -0.31 0.12 0.81 -0.75 4.63 4.49 2dldA1 ASP 241 HB2 0.09 0.18 0.15 -0.04 2.71 3.10 2dldA1 ASP 241 HB3 -0.03 -0.07 0.38 -0.04 2.70 2.94 2dldA1 THR 242 H -0.03 0.24 0.10 -0.55 8.28 8.04 2dldA1 THR 242 HA -0.02 0.11 0.52 -0.75 4.39 4.25 2dldA1 THR 242 HB 0.12 -0.02 0.14 -0.04 4.32 4.52 2dldA1 THR 242 HG23 0.12 0.02 -0.10 -0.04 1.22 1.22 2dldA1 ASP 243 H 0.03 0.13 -0.04 -0.55 8.40 7.97 2dldA1 ASP 243 HA 0.00 0.10 0.29 -0.75 4.63 4.26 2dldA1 ASP 243 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 2dldA1 ASP 243 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 2dldA1 ALA 244 H -0.03 0.09 -0.63 -0.55 8.40 7.29 2dldA1 ALA 244 HA -0.03 0.11 0.33 -0.75 4.34 4.00 2dldA1 ALA 244 HB3 -0.05 0.06 0.04 -0.04 1.41 1.42 2dldA1 VAL 245 H -0.13 0.45 0.10 -0.55 8.24 8.11 2dldA1 VAL 245 HA -0.19 0.06 0.43 -0.75 4.13 3.68 2dldA1 VAL 245 HB -0.36 0.03 0.09 -0.04 2.12 1.84 2dldA1 VAL 245 HG13 -0.69 0.01 -0.14 -0.04 0.97 0.12 2dldA1 VAL 245 HG23 -0.44 0.03 -0.02 -0.04 0.95 0.48 2dldA1 ILE 246 H -0.09 0.71 -0.07 -0.55 8.25 8.24 2dldA1 ILE 246 HA -0.05 0.04 0.28 -0.75 4.18 3.70 2dldA1 ILE 246 HB -0.02 0.15 0.01 -0.04 1.89 1.98 2dldA1 ILE 246 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 2dldA1 ILE 246 HG13 -0.01 0.01 -0.53 -0.04 1.21 0.65 2dldA1 ILE 246 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 2dldA1 ILE 246 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2dldA1 ARG 247 H -0.05 0.25 -0.51 -0.55 8.46 7.60 2dldA1 ARG 247 HA -0.02 0.03 0.34 -0.75 4.34 3.93 2dldA1 ARG 247 HB2 -0.03 0.17 0.24 -0.04 1.90 2.24 2dldA1 ARG 247 HB3 -0.02 -0.02 -0.05 -0.04 1.80 1.67 2dldA1 ARG 247 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2dldA1 ARG 247 HG3 -0.01 0.10 0.10 -0.04 1.67 1.81 2dldA1 ARG 247 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2dldA1 ARG 247 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 2dldA1 GLY 248 H -0.06 0.39 -0.11 -0.55 8.43 8.10 2dldA1 GLY 248 HA2 -0.03 0.05 0.45 -0.51 4.01 3.96 2dldA1 GLY 248 HA3 -0.06 0.02 0.34 -0.51 4.01 3.79 2dldA1 LEU 249 H -0.05 0.59 -0.27 -0.55 8.37 8.09 2dldA1 LEU 249 HA -0.01 0.25 0.41 -0.75 4.35 4.25 2dldA1 LEU 249 HB2 -0.03 0.11 0.15 -0.04 1.64 1.83 2dldA1 LEU 249 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 2dldA1 LEU 249 HG -0.09 -0.07 -0.16 -0.04 1.64 1.28 2dldA1 LEU 249 HD13 0.01 -0.05 -0.19 -0.04 0.93 0.67 2dldA1 LEU 249 HD23 0.00 0.06 -0.23 -0.04 0.89 0.69 2dldA1 ASP 250 H -0.02 0.40 -0.14 -0.55 8.40 8.09 2dldA1 ASP 250 HA -0.00 0.00 0.23 -0.75 4.63 4.10 2dldA1 ASP 250 HB2 -0.01 0.06 0.25 -0.04 2.71 2.96 2dldA1 ASP 250 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2dldA1 SER 251 H -0.01 0.21 -0.30 -0.55 8.46 7.81 2dldA1 SER 251 HA 0.00 0.18 0.80 -0.75 4.49 4.72 2dldA1 SER 251 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dldA1 SER 251 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2dldA1 GLY 252 H 0.01 0.38 -0.23 -0.55 8.43 8.04 2dldA1 GLY 252 HA2 0.05 0.07 0.29 -0.51 4.01 3.90 2dldA1 GLY 252 HA3 0.03 0.15 0.86 -0.51 4.01 4.54 2dldA1 LYS 253 H 0.00 0.18 0.03 -0.55 8.42 8.08 2dldA1 LYS 253 HA 0.01 0.07 0.52 -0.75 4.32 4.17 2dldA1 LYS 253 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.89 2dldA1 LYS 253 HB3 -0.02 -0.19 0.19 -0.04 1.79 1.73 2dldA1 LYS 253 HG2 -0.03 -0.08 -0.11 -0.04 1.46 1.20 2dldA1 LYS 253 HG3 -0.02 -0.01 -0.27 -0.04 1.46 1.12 2dldA1 LYS 253 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 2dldA1 LYS 253 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 2dldA1 LYS 253 HE2 -0.01 -0.09 -0.07 -0.04 2.99 2.79 2dldA1 LYS 253 HE3 -0.02 0.08 -0.11 -0.04 2.99 2.89 2dldA1 ILE 254 H -0.01 0.10 -0.08 -0.55 8.25 7.71 2dldA1 ILE 254 HA 0.02 0.07 0.67 -0.75 4.18 4.18 2dldA1 ILE 254 HB -0.04 -0.02 -0.17 -0.04 1.89 1.62 2dldA1 ILE 254 HG12 -0.07 0.07 -0.07 -0.04 1.49 1.39 2dldA1 ILE 254 HG13 -0.07 -0.10 -0.03 -0.04 1.21 0.96 2dldA1 ILE 254 HG23 -0.02 -0.08 -0.16 -0.04 0.93 0.63 2dldA1 ILE 254 HD13 -0.20 -0.02 -0.04 -0.04 0.88 0.58 2dldA1 PHE 255 H 0.19 0.78 0.22 -0.55 8.34 8.98 2dldA1 PHE 255 HA 0.00 0.07 0.38 -0.75 4.62 4.32 2dldA1 PHE 255 HB2 0.00 -0.15 0.07 -0.04 3.15 3.03 2dldA1 PHE 255 HB3 0.01 0.15 -0.17 -0.04 3.06 3.01 2dldA1 PHE 255 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.20 2dldA1 PHE 255 HE2 0.01 -0.04 0.06 -0.04 7.38 7.37 2dldA1 PHE 255 HZ 0.01 0.05 0.04 -0.04 7.32 7.37 2dldA1 GLY 256 H 0.06 0.20 0.05 -0.55 8.43 8.20 2dldA1 GLY 256 HA2 -0.08 0.20 0.32 -0.51 4.01 3.94 2dldA1 GLY 256 HA3 -0.19 0.09 0.52 -0.51 4.01 3.93 2dldA1 PHE 257 H 0.06 0.57 0.39 -0.55 8.34 8.81 2dldA1 PHE 257 HA -0.04 0.14 0.93 -0.75 4.62 4.89 2dldA1 PHE 257 HB2 -0.04 0.04 -0.30 -0.04 3.15 2.81 2dldA1 PHE 257 HB3 -0.05 0.00 -0.08 -0.04 3.06 2.90 2dldA1 PHE 257 HD2 -0.04 0.18 -0.00 -0.04 7.28 7.38 2dldA1 PHE 257 HE2 -0.03 -0.06 -0.11 -0.04 7.38 7.13 2dldA1 PHE 257 HZ -0.01 -0.06 -0.06 -0.04 7.32 7.15 2dldA1 VAL 258 H -0.16 0.60 0.36 -0.55 8.24 8.48 2dldA1 VAL 258 HA -0.30 0.20 0.94 -0.75 4.13 4.21 2dldA1 VAL 258 HB -0.10 -0.07 0.21 -0.04 2.12 2.12 2dldA1 VAL 258 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.61 2dldA1 VAL 258 HG23 -0.08 0.01 -0.33 -0.04 0.95 0.51 2dldA1 MET 259 H -0.37 0.70 0.22 -0.55 8.47 8.46 2dldA1 MET 259 HA -0.28 0.17 1.08 -0.75 4.52 4.74 2dldA1 MET 259 HB2 -0.26 0.06 0.06 -0.04 2.15 1.96 2dldA1 MET 259 HB3 -1.00 0.01 -0.17 -0.04 2.03 0.83 2dldA1 MET 259 HG2 -0.17 0.05 0.02 -0.04 2.63 2.50 2dldA1 MET 259 HG3 0.00 -0.06 -0.12 -0.04 2.56 2.34 2dldA1 MET 259 HE3 0.22 -0.03 -0.05 -0.04 2.10 2.20 2dldA1 ASP 260 H -0.06 0.36 0.27 -0.55 8.40 8.43 2dldA1 ASP 260 HA -0.02 0.49 1.04 -0.75 4.63 5.38 2dldA1 ASP 260 HB2 -0.00 0.12 0.04 -0.04 2.71 2.83 2dldA1 ASP 260 HB3 -0.07 0.06 0.14 -0.04 2.70 2.79 2dldA1 THR 261 H 0.08 0.20 0.09 -0.55 8.28 8.11 2dldA1 THR 261 HA 0.46 0.12 0.74 -0.75 4.39 4.96 2dldA1 THR 261 HB 0.10 -0.02 -0.23 -0.04 4.32 4.13 2dldA1 THR 261 HG23 0.23 -0.02 -0.13 -0.04 1.22 1.27 2dldA1 TYR 262 H 0.25 0.20 0.16 -0.55 8.29 8.35 2dldA1 TYR 262 HA 0.02 0.23 0.79 -0.75 4.56 4.84 2dldA1 TYR 262 HB2 -0.02 0.12 -0.15 -0.04 3.06 2.97 2dldA1 TYR 262 HB3 -0.40 0.01 0.00 -0.04 2.98 2.55 2dldA1 TYR 262 HD2 -0.22 0.07 -0.05 -0.04 7.15 6.91 2dldA1 TYR 262 HE2 -0.07 0.07 -0.05 -0.04 6.85 6.75 2dldA1 GLU 263 H -0.14 0.19 0.14 -0.55 8.60 8.25 2dldA1 GLU 263 HA -0.09 0.08 0.64 -0.75 4.29 4.16 2dldA1 GLU 263 HB2 -0.10 0.09 0.03 -0.04 2.09 2.07 2dldA1 GLU 263 HB3 -0.05 0.05 -0.07 -0.04 1.99 1.87 2dldA1 GLU 263 HG2 -0.08 -0.04 0.13 -0.04 2.34 2.31 2dldA1 GLU 263 HG3 -0.21 -0.02 0.08 -0.04 2.34 2.15 2dldA1 ASP 264 H -1.27 0.08 0.04 -0.55 8.40 6.70 2dldA1 ASP 264 HA -0.27 0.22 0.48 -0.75 4.63 4.31 2dldA1 ASP 264 HB2 -0.54 -0.04 0.12 -0.04 2.71 2.21 2dldA1 ASP 264 HB3 -0.24 0.12 0.13 -0.04 2.70 2.67 2dldA1 GLU 265 H -0.35 0.14 -1.44 -0.55 8.60 6.41 2dldA1 GLU 265 HA -0.40 0.02 0.05 -0.75 4.29 3.21 2dldA1 GLU 265 HB2 -0.72 -0.02 -0.00 -0.04 2.09 1.31 2dldA1 GLU 265 HB3 -0.24 -0.13 -0.00 -0.04 1.99 1.57 2dldA1 GLU 265 HG2 -0.04 0.14 0.09 -0.04 2.34 2.49 2dldA1 GLU 265 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21 2dldA1 VAL 266 H -0.09 0.14 -0.07 -0.55 8.24 7.67 2dldA1 VAL 266 HA 0.03 -0.02 0.36 -0.75 4.13 3.74 2dldA1 VAL 266 HB -0.03 -0.04 0.11 -0.04 2.12 2.13 2dldA1 VAL 266 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.90 2dldA1 VAL 266 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 2dldA1 GLY 267 H 0.09 0.15 0.01 -0.55 8.43 8.13 2dldA1 GLY 267 HA2 0.11 -0.01 0.38 -0.51 4.01 3.97 2dldA1 GLY 267 HA3 0.09 0.19 0.89 -0.51 4.01 4.67 2dldA1 VAL 268 H 0.08 0.31 -0.34 -0.55 8.24 7.74 2dldA1 VAL 268 HA 0.50 0.05 0.27 -0.75 4.13 4.20 2dldA1 VAL 268 HB -0.02 -0.01 0.11 -0.04 2.12 2.16 2dldA1 VAL 268 HG13 -0.18 -0.04 -0.14 -0.04 0.97 0.57 2dldA1 VAL 268 HG23 -0.15 0.00 -0.04 -0.04 0.95 0.72 2dldA1 PHE 269 H 0.23 0.45 0.11 -0.55 8.34 8.58 2dldA1 PHE 269 HA 0.24 0.02 0.37 -0.75 4.62 4.48 2dldA1 PHE 269 HB2 0.12 -0.02 -0.04 -0.04 3.15 3.17 2dldA1 PHE 269 HB3 0.12 0.05 0.01 -0.04 3.06 3.19 2dldA1 PHE 269 HD2 0.18 0.05 -0.08 -0.04 7.28 7.40 2dldA1 PHE 269 HE2 0.14 -0.00 -0.14 -0.04 7.38 7.34 2dldA1 PHE 269 HZ 0.06 0.06 -0.16 -0.04 7.32 7.24 2dldA1 ASN 270 H 0.14 0.08 0.14 -0.55 8.53 8.34 2dldA1 ASN 270 HA 0.04 -0.00 0.30 -0.75 4.76 4.34 2dldA1 ASN 270 HB2 0.05 0.00 0.00 -0.04 2.88 2.89 2dldA1 ASN 270 HB3 0.09 0.05 -0.38 -0.04 2.79 2.51 2dldA1 ASN 270 HD21 -0.04 -0.05 0.13 -0.04 7.03 7.02 2dldA1 ASN 270 HD22 -0.02 0.00 0.35 -0.04 7.74 8.02 2dldA1 LYS 271 H 0.22 0.26 -0.29 -0.55 8.42 8.07 2dldA1 LYS 271 HA -0.21 0.12 0.96 -0.75 4.32 4.44 2dldA1 LYS 271 HB2 -0.10 0.27 0.03 -0.04 1.87 2.03 2dldA1 LYS 271 HB3 -1.24 -0.06 -0.07 -0.04 1.79 0.37 2dldA1 LYS 271 HG2 -0.41 -0.07 0.01 -0.04 1.46 0.95 2dldA1 LYS 271 HG3 -0.21 -0.03 0.07 -0.04 1.46 1.25 2dldA1 LYS 271 HD2 -0.01 -0.10 -0.12 -0.04 1.69 1.41 2dldA1 LYS 271 HD3 0.11 0.42 -0.02 -0.04 1.68 2.16 2dldA1 LYS 271 HE2 -0.10 -0.08 0.02 -0.04 2.99 2.80 2dldA1 LYS 271 HE3 -0.01 -0.15 0.01 -0.04 2.99 2.81 2dldA1 ASP 272 H -0.23 0.16 0.08 -0.55 8.40 7.86 2dldA1 ASP 272 HA -0.03 0.05 0.58 -0.75 4.63 4.48 2dldA1 ASP 272 HB2 -0.06 0.00 0.10 -0.04 2.71 2.72 2dldA1 ASP 272 HB3 -0.10 0.04 0.21 -0.04 2.70 2.81 2dldA1 TRP 273 H 0.29 0.23 0.21 -0.55 7.97 8.15 2dldA1 TRP 273 HA 0.08 0.17 0.43 -0.75 4.62 4.54 2dldA1 TRP 273 HB2 0.29 -0.03 0.00 -0.04 3.23 3.45 2dldA1 TRP 273 HB3 0.23 -0.03 -0.00 -0.04 3.23 3.39 2dldA1 TRP 273 HD1 0.23 -0.06 0.11 -0.04 7.22 7.45 2dldA1 TRP 273 HE1 0.15 0.88 0.27 -0.04 10.20 11.45 2dldA1 TRP 273 HE3 0.02 -0.02 -0.06 -0.04 7.59 7.49 2dldA1 TRP 273 HZ2 0.01 0.24 -0.06 -0.04 7.44 7.60 2dldA1 TRP 273 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.03 2dldA1 TRP 273 HH2 -0.03 -0.03 -0.07 -0.04 7.19 7.02 2dldA1 GLU 274 H 0.13 -0.01 -0.39 -0.55 8.60 7.78 2dldA1 GLU 274 HA 0.12 0.04 0.48 -0.75 4.29 4.17 2dldA1 GLU 274 HB2 0.06 -0.04 0.07 -0.04 2.09 2.14 2dldA1 GLU 274 HB3 0.04 0.03 -0.01 -0.04 1.99 2.02 2dldA1 GLU 274 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 2dldA1 GLU 274 HG3 0.04 0.01 0.03 -0.04 2.34 2.37 2dldA1 GLY 275 H 0.08 0.14 0.20 -0.55 8.43 8.31 2dldA1 GLY 275 HA2 0.05 0.01 0.34 -0.51 4.01 3.90 2dldA1 GLY 275 HA3 0.05 0.10 0.51 -0.51 4.01 4.16 2dldA1 LYS 276 H 0.16 0.39 -0.38 -0.55 8.42 8.03 2dldA1 LYS 276 HA 0.11 0.14 0.71 -0.75 4.32 4.52 2dldA1 LYS 276 HB2 0.24 0.04 -0.16 -0.04 1.87 1.96 2dldA1 LYS 276 HB3 0.38 0.01 -0.24 -0.04 1.79 1.90 2dldA1 LYS 276 HG2 0.26 -0.01 -0.03 -0.04 1.46 1.64 2dldA1 LYS 276 HG3 0.17 -0.10 0.07 -0.04 1.46 1.56 2dldA1 LYS 276 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 2dldA1 LYS 276 HD3 0.06 0.02 -0.08 -0.04 1.68 1.63 2dldA1 LYS 276 HE2 0.08 -0.05 -0.43 -0.04 2.99 2.56 2dldA1 LYS 276 HE3 -0.03 0.09 -0.05 -0.04 2.99 2.96 2dldA1 GLU 277 H 0.15 0.14 0.08 -0.55 8.60 8.43 2dldA1 GLU 277 HA 0.10 0.13 0.72 -0.75 4.29 4.49 2dldA1 GLU 277 HB2 0.07 -0.01 0.08 -0.04 2.09 2.19 2dldA1 GLU 277 HB3 0.04 -0.01 0.08 -0.04 1.99 2.07 2dldA1 GLU 277 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 2dldA1 GLU 277 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.28 2dldA1 PHE 278 H 0.20 0.17 0.12 -0.55 8.34 8.28 2dldA1 PHE 278 HA -0.07 0.11 0.32 -0.75 4.62 4.22 2dldA1 PHE 278 HB2 -0.01 0.07 0.07 -0.04 3.15 3.24 2dldA1 PHE 278 HB3 -0.05 -0.03 0.08 -0.04 3.06 3.02 2dldA1 PHE 278 HD2 -0.10 0.01 -0.14 -0.04 7.28 7.01 2dldA1 PHE 278 HE2 -0.21 0.14 -0.00 -0.04 7.38 7.26 2dldA1 PHE 278 HZ -0.14 -0.04 -0.09 -0.04 7.32 7.00 2dldA1 PRO 279 HA -0.44 0.13 0.10 -0.51 4.44 3.72 2dldA1 PRO 279 HB2 -0.85 -0.03 -0.11 -0.04 2.28 1.24 2dldA1 PRO 279 HB3 -0.61 0.04 0.10 -0.04 2.02 1.51 2dldA1 PRO 279 HG2 -2.35 -0.02 0.02 -0.04 2.03 -0.36 2dldA1 PRO 279 HG3 -3.41 0.07 0.05 -0.04 2.03 -1.30 2dldA1 PRO 279 HD2 -1.05 0.02 0.16 -0.04 3.68 2.77 2dldA1 PRO 279 HD3 -0.34 0.44 0.26 -0.04 3.65 3.98 2dldA1 ASP 280 H -1.45 0.20 -0.28 -0.55 8.40 6.32 2dldA1 ASP 280 HA -0.21 0.13 0.67 -0.75 4.63 4.47 2dldA1 ASP 280 HB2 -0.28 0.19 -0.10 -0.04 2.71 2.47 2dldA1 ASP 280 HB3 -0.32 -0.00 0.04 -0.04 2.70 2.38 2dldA1 LYS 281 H -0.03 0.24 0.09 -0.55 8.42 8.16 2dldA1 LYS 281 HA 0.18 0.18 0.41 -0.75 4.32 4.33 2dldA1 LYS 281 HB2 0.04 0.12 0.07 -0.04 1.87 2.05 2dldA1 LYS 281 HB3 0.02 0.00 0.08 -0.04 1.79 1.86 2dldA1 LYS 281 HG2 0.07 -0.05 0.01 -0.04 1.46 1.44 2dldA1 LYS 281 HG3 0.04 0.11 -0.05 -0.04 1.46 1.52 2dldA1 LYS 281 HD2 0.03 -0.16 -0.88 -0.04 1.69 0.64 2dldA1 LYS 281 HD3 0.02 0.10 -0.14 -0.04 1.68 1.61 2dldA1 LYS 281 HE2 0.01 0.08 -0.05 -0.04 2.99 2.99 2dldA1 LYS 281 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.85 2dldA1 ARG 282 H 0.04 0.18 0.05 -0.55 8.46 8.17 2dldA1 ARG 282 HA 0.02 0.15 0.37 -0.75 4.34 4.12 2dldA1 ARG 282 HB2 0.02 0.03 -0.09 -0.04 1.90 1.83 2dldA1 ARG 282 HB3 0.03 0.10 0.07 -0.04 1.80 1.95 2dldA1 ARG 282 HG2 0.05 0.07 0.03 -0.04 1.67 1.78 2dldA1 ARG 282 HG3 0.10 -0.12 -0.03 -0.04 1.67 1.57 2dldA1 ARG 282 HD2 0.10 0.01 -0.16 -0.04 3.22 3.13 2dldA1 ARG 282 HD3 0.07 0.02 -0.05 -0.04 3.22 3.22 2dldA1 LEU 283 H 0.05 0.08 -0.48 -0.55 8.37 7.47 2dldA1 LEU 283 HA -0.30 0.03 0.48 -0.75 4.35 3.80 2dldA1 LEU 283 HB2 -0.31 -0.09 0.01 -0.04 1.64 1.21 2dldA1 LEU 283 HB3 0.09 0.15 0.00 -0.04 1.64 1.84 2dldA1 LEU 283 HG 0.22 0.11 -0.31 -0.04 1.64 1.62 2dldA1 LEU 283 HD13 -0.14 -0.03 -0.01 -0.04 0.93 0.71 2dldA1 LEU 283 HD23 0.17 -0.00 -0.11 -0.04 0.89 0.91 2dldA1 ALA 284 H 0.16 0.17 -0.20 -0.55 8.40 7.99 2dldA1 ALA 284 HA -0.13 0.01 0.44 -0.75 4.34 3.91 2dldA1 ALA 284 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2dldA1 ASP 285 H 0.01 0.53 0.11 -0.55 8.40 8.51 2dldA1 ASP 285 HA -0.02 0.10 0.45 -0.75 4.63 4.40 2dldA1 ASP 285 HB2 0.00 -0.03 0.00 -0.04 2.71 2.65 2dldA1 ASP 285 HB3 0.00 -0.11 0.09 -0.04 2.70 2.65 2dldA1 LEU 286 H -0.03 0.40 -0.46 -0.55 8.37 7.74 2dldA1 LEU 286 HA 0.00 0.03 0.41 -0.75 4.35 4.04 2dldA1 LEU 286 HB2 -0.09 0.05 0.25 -0.04 1.64 1.81 2dldA1 LEU 286 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2dldA1 LEU 286 HG -0.01 0.11 0.00 -0.04 1.64 1.70 2dldA1 LEU 286 HD13 -0.06 -0.07 -0.08 -0.04 0.93 0.67 2dldA1 LEU 286 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2dldA1 ILE 287 H -0.05 0.70 0.03 -0.55 8.25 8.38 2dldA1 ILE 287 HA -0.05 -0.12 0.23 -0.75 4.18 3.49 2dldA1 ILE 287 HB -0.10 0.09 0.09 -0.04 1.89 1.94 2dldA1 ILE 287 HG12 -0.01 -0.13 0.00 -0.04 1.49 1.31 2dldA1 ILE 287 HG13 -0.05 0.35 -0.01 -0.04 1.21 1.46 2dldA1 ILE 287 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.70 2dldA1 ILE 287 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.64 2dldA1 ASP 288 H -0.05 0.24 -0.44 -0.55 8.40 7.60 2dldA1 ASP 288 HA -0.04 0.10 0.57 -0.75 4.63 4.50 2dldA1 ASP 288 HB2 -0.04 0.04 -0.01 -0.04 2.71 2.66 2dldA1 ASP 288 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.66 2dldA1 ARG 289 H -0.02 0.52 -0.21 -0.55 8.46 8.20 2dldA1 ARG 289 HA -0.02 0.03 0.40 -0.75 4.34 3.99 2dldA1 ARG 289 HB2 -0.00 0.05 0.17 -0.04 1.90 2.09 2dldA1 ARG 289 HB3 -0.01 -0.17 0.09 -0.04 1.80 1.67 2dldA1 ARG 289 HG2 -0.01 0.18 0.08 -0.04 1.67 1.88 2dldA1 ARG 289 HG3 0.01 -0.13 0.02 -0.04 1.67 1.52 2dldA1 ARG 289 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2dldA1 ARG 289 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 2dldA1 PRO 290 HA -0.03 0.18 0.64 -0.51 4.44 4.72 2dldA1 PRO 290 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 2dldA1 PRO 290 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2dldA1 PRO 290 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2dldA1 PRO 290 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2dldA1 PRO 290 HD2 -0.02 0.02 0.23 -0.04 3.68 3.87 2dldA1 PRO 290 HD3 -0.02 0.16 0.25 -0.04 3.65 4.00 2dldA1 ASN 291 H -0.04 0.06 -0.18 -0.55 8.53 7.82 2dldA1 ASN 291 HA -0.12 0.27 1.05 -0.75 4.76 5.20 2dldA1 ASN 291 HB2 -0.25 0.17 0.30 -0.04 2.88 3.05 2dldA1 ASN 291 HB3 -0.13 0.02 -0.01 -0.04 2.79 2.62 2dldA1 ASN 291 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.80 2dldA1 ASN 291 HD22 -0.12 0.35 -0.20 -0.04 7.74 7.73 2dldA1 VAL 292 H -0.04 0.32 -0.45 -0.55 8.24 7.52 2dldA1 VAL 292 HA -0.01 0.20 0.89 -0.75 4.13 4.46 2dldA1 VAL 292 HB -0.01 0.21 0.01 -0.04 2.12 2.29 2dldA1 VAL 292 HG13 -0.03 -0.07 -0.29 -0.04 0.97 0.53 2dldA1 VAL 292 HG23 0.09 -0.05 -0.17 -0.04 0.95 0.78 2dldA1 LEU 293 H -0.14 0.47 0.31 -0.55 8.37 8.46 2dldA1 LEU 293 HA -0.07 0.38 1.11 -0.75 4.35 5.01 2dldA1 LEU 293 HB2 -0.11 -0.07 0.15 -0.04 1.64 1.58 2dldA1 LEU 293 HB3 -0.08 -0.06 -0.03 -0.04 1.64 1.43 2dldA1 LEU 293 HG -0.08 -0.10 -0.06 -0.04 1.64 1.36 2dldA1 LEU 293 HD13 -0.05 0.04 -0.06 -0.04 0.93 0.82 2dldA1 LEU 293 HD23 -0.08 -0.00 -0.20 -0.04 0.89 0.57 2dldA1 VAL 294 H -0.07 0.32 0.06 -0.55 8.24 8.01 2dldA1 VAL 294 HA -0.10 0.26 1.02 -0.75 4.13 4.55 2dldA1 VAL 294 HB -0.03 0.03 0.07 -0.04 2.12 2.15 2dldA1 VAL 294 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.94 2dldA1 VAL 294 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 2dldA1 THR 295 H -0.05 0.62 0.47 -0.55 8.28 8.77 2dldA1 THR 295 HA -0.09 0.25 0.70 -0.75 4.39 4.49 2dldA1 THR 295 HB -0.12 -0.24 -0.07 -0.04 4.32 3.84 2dldA1 THR 295 HG23 -0.06 0.04 0.05 -0.04 1.22 1.22 2dldA1 PRO 296 HA -1.49 0.10 0.53 -0.51 4.44 3.07 2dldA1 PRO 296 HB2 -0.36 -0.01 0.23 -0.04 2.28 2.10 2dldA1 PRO 296 HB3 -0.54 0.02 0.10 -0.04 2.02 1.56 2dldA1 PRO 296 HG2 -0.19 0.06 0.03 -0.04 2.03 1.88 2dldA1 PRO 296 HG3 -0.17 0.09 0.07 -0.04 2.03 1.97 2dldA1 PRO 296 HD2 -0.17 0.11 0.08 -0.04 3.68 3.67 2dldA1 PRO 296 HD3 -0.17 0.23 0.14 -0.04 3.65 3.81 2dldA1 HIS 297 H -0.10 0.51 0.17 -0.55 8.41 8.45 2dldA1 HIS 297 HA 0.06 0.02 0.46 -0.75 4.63 4.41 2dldA1 HIS 297 HB2 0.13 -0.10 -0.27 -0.04 3.26 2.99 2dldA1 HIS 297 HB3 0.12 0.04 0.30 -0.04 3.20 3.62 2dldA1 HIS 297 HD2 0.25 -0.06 0.20 -0.04 6.97 7.32 2dldA1 HIS 297 HE1 0.10 0.01 0.01 -0.04 7.75 7.82 2dldA1 THR 298 H -0.22 0.05 0.05 -0.55 8.28 7.61 2dldA1 THR 298 HA -0.26 0.17 0.80 -0.75 4.39 4.35 2dldA1 THR 298 HB -0.20 -0.10 -0.28 -0.04 4.32 3.70 2dldA1 THR 298 HG23 -0.33 0.02 -0.07 -0.04 1.22 0.80 2dldA1 ALA 299 H -0.24 -0.02 0.06 -0.55 8.40 7.65 2dldA1 ALA 299 HA -0.34 0.10 0.22 -0.75 4.34 3.57 2dldA1 ALA 299 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 2dldA1 PHE 300 H 0.11 0.02 -0.67 -0.55 8.34 7.25 2dldA1 PHE 300 HA 0.04 0.14 0.61 -0.75 4.62 4.66 2dldA1 PHE 300 HB2 0.12 0.02 -0.02 -0.04 3.15 3.23 2dldA1 PHE 300 HB3 0.11 -0.03 -0.07 -0.04 3.06 3.02 2dldA1 PHE 300 HD2 -0.04 -0.05 -0.27 -0.04 7.28 6.87 2dldA1 PHE 300 HE2 0.02 0.08 0.01 -0.04 7.38 7.45 2dldA1 PHE 300 HZ 0.03 0.01 -0.00 -0.04 7.32 7.31 2dldA1 TYR 301 H -1.03 0.34 -0.05 -0.55 8.29 6.99 2dldA1 TYR 301 HA -0.94 -0.03 0.58 -0.75 4.56 3.42 2dldA1 TYR 301 HB2 -1.37 0.01 0.16 -0.04 3.06 1.83 2dldA1 TYR 301 HB3 -0.56 0.09 0.26 -0.04 2.98 2.73 2dldA1 TYR 301 HD2 -0.17 0.00 0.02 -0.04 7.15 6.96 2dldA1 TYR 301 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2dldA1 THR 302 H -0.23 0.20 0.26 -0.55 8.28 7.96 2dldA1 THR 302 HA -0.27 0.18 0.74 -0.75 4.39 4.29 2dldA1 THR 302 HB -0.06 0.08 -0.14 -0.04 4.32 4.15 2dldA1 THR 302 HG23 -0.02 -0.07 -0.22 -0.04 1.22 0.87 2dldA1 THR 303 H -0.09 0.24 0.13 -0.55 8.28 8.00 2dldA1 THR 303 HA 0.05 0.10 0.37 -0.75 4.39 4.16 2dldA1 THR 303 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 2dldA1 THR 303 HG23 0.12 0.01 -0.06 -0.04 1.22 1.24 2dldA1 HIS 304 H 0.09 0.10 -0.10 -0.55 8.41 7.95 2dldA1 HIS 304 HA -0.10 0.10 0.39 -0.75 4.63 4.27 2dldA1 HIS 304 HB2 -0.02 0.05 0.10 -0.04 3.26 3.34 2dldA1 HIS 304 HB3 -0.03 -0.08 0.06 -0.04 3.20 3.11 2dldA1 HIS 304 HD2 -0.00 0.05 0.00 -0.04 6.97 6.97 2dldA1 HIS 304 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2dldA1 ALA 305 H 0.05 0.09 -0.19 -0.55 8.40 7.81 2dldA1 ALA 305 HA 0.19 -0.09 0.44 -0.75 4.34 4.12 2dldA1 ALA 305 HB3 0.08 -0.01 0.16 -0.04 1.41 1.61 2dldA1 VAL 306 H -0.12 0.40 0.09 -0.55 8.24 8.07 2dldA1 VAL 306 HA -0.19 -0.05 0.32 -0.75 4.13 3.46 2dldA1 VAL 306 HB -0.27 0.16 0.05 -0.04 2.12 2.02 2dldA1 VAL 306 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.74 2dldA1 VAL 306 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2dldA1 ARG 307 H -0.60 0.54 -0.40 -0.55 8.46 7.45 2dldA1 ARG 307 HA -1.24 -0.07 0.45 -0.75 4.34 2.73 2dldA1 ARG 307 HB2 -1.03 -0.05 0.10 -0.04 1.90 0.88 2dldA1 ARG 307 HB3 -0.45 0.15 0.20 -0.04 1.80 1.65 2dldA1 ARG 307 HG2 -0.20 -0.01 -0.23 -0.04 1.67 1.19 2dldA1 ARG 307 HG3 -0.10 -0.03 0.02 -0.04 1.67 1.52 2dldA1 ARG 307 HD2 -0.32 0.00 0.04 -0.04 3.22 2.91 2dldA1 ARG 307 HD3 -0.19 -0.01 -0.05 -0.04 3.22 2.94 2dldA1 ASN 308 H -0.16 0.48 0.04 -0.55 8.53 8.34 2dldA1 ASN 308 HA -0.05 -0.06 0.37 -0.75 4.76 4.27 2dldA1 ASN 308 HB2 0.12 0.03 0.47 -0.04 2.88 3.46 2dldA1 ASN 308 HB3 0.11 0.02 0.13 -0.04 2.79 3.02 2dldA1 ASN 308 HD21 0.01 -0.03 0.05 -0.04 7.03 7.02 2dldA1 ASN 308 HD22 -0.04 0.00 0.03 -0.04 7.74 7.69 2dldA1 MET 309 H 0.00 0.57 -0.08 -0.55 8.47 8.42 2dldA1 MET 309 HA 0.16 0.07 0.24 -0.75 4.52 4.24 2dldA1 MET 309 HB2 -0.18 0.09 0.29 -0.04 2.15 2.31 2dldA1 MET 309 HB3 -0.24 -0.04 0.04 -0.04 2.03 1.75 2dldA1 MET 309 HG2 -0.25 0.00 -0.30 -0.04 2.63 2.04 2dldA1 MET 309 HG3 -0.24 -0.20 -0.10 -0.04 2.56 1.98 2dldA1 MET 309 HE3 -0.28 -0.02 -0.04 -0.04 2.10 1.72 2dldA1 VAL 310 H -0.19 0.57 0.06 -0.55 8.24 8.13 2dldA1 VAL 310 HA -0.21 -0.05 0.32 -0.75 4.13 3.43 2dldA1 VAL 310 HB -0.23 0.10 0.23 -0.04 2.12 2.18 2dldA1 VAL 310 HG13 -0.77 -0.01 -0.15 -0.04 0.97 -0.01 2dldA1 VAL 310 HG23 -0.12 -0.00 0.07 -0.04 0.95 0.85 2dldA1 VAL 311 H -0.22 0.35 0.09 -0.55 8.24 7.91 2dldA1 VAL 311 HA -0.21 -0.12 0.36 -0.75 4.13 3.40 2dldA1 VAL 311 HB -0.04 0.11 0.08 -0.04 2.12 2.22 2dldA1 VAL 311 HG13 0.16 -0.02 -0.16 -0.04 0.97 0.91 2dldA1 VAL 311 HG23 -0.05 -0.01 0.09 -0.04 0.95 0.95 2dldA1 LYS 312 H -0.03 0.98 0.10 -0.55 8.42 8.92 2dldA1 LYS 312 HA 0.05 -0.04 0.60 -0.75 4.32 4.17 2dldA1 LYS 312 HB2 0.01 0.13 0.03 -0.04 1.87 2.00 2dldA1 LYS 312 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2dldA1 LYS 312 HG2 0.03 -0.02 0.09 -0.04 1.46 1.52 2dldA1 LYS 312 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 2dldA1 LYS 312 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 2dldA1 LYS 312 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2dldA1 LYS 312 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2dldA1 LYS 312 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2dldA1 ALA 313 H -0.05 0.40 -0.46 -0.55 8.40 7.75 2dldA1 ALA 313 HA 0.02 0.05 0.55 -0.75 4.34 4.21 2dldA1 ALA 313 HB3 -0.00 0.13 0.11 -0.04 1.41 1.60 2dldA1 PHE 314 H -0.07 0.21 0.03 -0.55 8.34 7.95 2dldA1 PHE 314 HA -0.49 0.03 0.40 -0.75 4.62 3.80 2dldA1 PHE 314 HB2 -1.15 -0.03 0.06 -0.04 3.15 1.99 2dldA1 PHE 314 HB3 -2.89 0.06 -0.05 -0.04 3.06 0.14 2dldA1 PHE 314 HD2 -1.14 0.02 -0.14 -0.04 7.28 5.98 2dldA1 PHE 314 HE2 -0.29 0.05 -0.07 -0.04 7.38 7.03 2dldA1 PHE 314 HZ -0.34 -0.04 -0.10 -0.04 7.32 6.80 2dldA1 ASN 315 H 0.12 0.42 -0.33 -0.55 8.53 8.20 2dldA1 ASN 315 HA 0.33 0.06 0.37 -0.75 4.76 4.77 2dldA1 ASN 315 HB2 0.14 0.09 0.08 -0.04 2.88 3.15 2dldA1 ASN 315 HB3 0.16 -0.01 0.01 -0.04 2.79 2.91 2dldA1 ASN 315 HD21 0.26 -0.05 -0.04 -0.04 7.03 7.16 2dldA1 ASN 315 HD22 0.16 -0.02 -0.02 -0.04 7.74 7.82 2dldA1 ASN 316 H 0.08 0.38 -0.08 -0.55 8.53 8.36 2dldA1 ASN 316 HA 0.05 -0.08 0.23 -0.75 4.76 4.21 2dldA1 ASN 316 HB2 0.03 0.21 0.17 -0.04 2.88 3.26 2dldA1 ASN 316 HB3 0.03 -0.03 -0.08 -0.04 2.79 2.67 2dldA1 ASN 316 HD21 0.02 -0.03 0.27 -0.04 7.03 7.25 2dldA1 ASN 316 HD22 0.02 0.06 0.08 -0.04 7.74 7.86 2dldA1 ASN 317 H 0.03 0.46 -0.83 -0.55 8.53 7.65 2dldA1 ASN 317 HA 0.01 0.02 0.57 -0.75 4.76 4.60 2dldA1 ASN 317 HB2 -0.03 0.11 -0.04 -0.04 2.88 2.88 2dldA1 ASN 317 HB3 -0.09 0.06 0.05 -0.04 2.79 2.77 2dldA1 ASN 317 HD21 0.01 -0.02 -0.40 -0.04 7.03 6.58 2dldA1 ASN 317 HD22 0.01 0.02 -0.25 -0.04 7.74 7.47 2dldA1 LEU 318 H 0.06 0.91 0.22 -0.55 8.37 9.01 2dldA1 LEU 318 HA 0.10 -0.08 0.19 -0.75 4.35 3.80 2dldA1 LEU 318 HB2 0.32 0.12 0.17 -0.04 1.64 2.21 2dldA1 LEU 318 HB3 0.20 -0.05 0.05 -0.04 1.64 1.80 2dldA1 LEU 318 HG 0.23 -0.02 0.00 -0.04 1.64 1.81 2dldA1 LEU 318 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 2dldA1 LEU 318 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.88 2dldA1 LYS 319 H 0.08 0.44 -0.75 -0.55 8.42 7.64 2dldA1 LYS 319 HA 0.06 0.01 0.22 -0.75 4.32 3.86 2dldA1 LYS 319 HB2 0.05 0.05 -0.15 -0.04 1.87 1.77 2dldA1 LYS 319 HB3 0.04 0.02 -0.37 -0.04 1.79 1.43 2dldA1 LYS 319 HG2 0.08 -0.01 -0.24 -0.04 1.46 1.24 2dldA1 LYS 319 HG3 0.08 -0.09 -0.27 -0.04 1.46 1.14 2dldA1 LYS 319 HD2 0.05 0.08 -0.17 -0.04 1.69 1.61 2dldA1 LYS 319 HD3 0.04 -0.09 -0.55 -0.04 1.68 1.04 2dldA1 LYS 319 HE2 0.06 -0.04 -0.11 -0.04 2.99 2.85 2dldA1 LYS 319 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2dldA1 LEU 320 H 0.03 0.47 -0.15 -0.55 8.37 8.19 2dldA1 LEU 320 HA 0.01 0.02 0.55 -0.75 4.35 4.17 2dldA1 LEU 320 HB2 0.01 0.00 0.30 -0.04 1.64 1.91 2dldA1 LEU 320 HB3 0.01 -0.05 0.04 -0.04 1.64 1.59 2dldA1 LEU 320 HG 0.01 -0.02 0.01 -0.04 1.64 1.59 2dldA1 LEU 320 HD13 0.02 0.03 -0.02 -0.04 0.93 0.91 2dldA1 LEU 320 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 2dldA1 ILE 321 H 0.02 0.38 -0.06 -0.55 8.25 8.04 2dldA1 ILE 321 HA 0.01 0.00 0.23 -0.75 4.18 3.67 2dldA1 ILE 321 HB 0.05 0.06 -0.06 -0.04 1.89 1.90 2dldA1 ILE 321 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 2dldA1 ILE 321 HG13 0.01 -0.06 -0.14 -0.04 1.21 0.98 2dldA1 ILE 321 HG23 0.04 0.00 -0.28 -0.04 0.93 0.65 2dldA1 ILE 321 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 2dldA1 ASN 322 H 0.04 0.42 -0.46 -0.55 8.53 7.98 2dldA1 ASN 322 HA 0.03 0.04 0.63 -0.75 4.76 4.71 2dldA1 ASN 322 HB2 0.06 0.48 0.04 -0.04 2.88 3.41 2dldA1 ASN 322 HB3 0.04 -0.03 -0.38 -0.04 2.79 2.39 2dldA1 ASN 322 HD21 0.05 -0.07 -0.05 -0.04 7.03 6.92 2dldA1 ASN 322 HD22 0.05 -0.03 -0.11 -0.04 7.74 7.61 2dldA1 GLY 323 H 0.02 0.40 -0.24 -0.55 8.43 8.06 2dldA1 GLY 323 HA2 0.01 -0.01 0.44 -0.51 4.01 3.95 2dldA1 GLY 323 HA3 0.01 -0.03 0.41 -0.51 4.01 3.88 2dldA1 GLU 324 H 0.02 0.57 0.30 -0.55 8.60 8.94 2dldA1 GLU 324 HA 0.02 0.02 0.40 -0.75 4.29 3.97 2dldA1 GLU 324 HB2 0.04 -0.01 -0.08 -0.04 2.09 1.99 2dldA1 GLU 324 HB3 0.03 -0.09 0.06 -0.04 1.99 1.96 2dldA1 GLU 324 HG2 0.02 -0.10 0.07 -0.04 2.34 2.29 2dldA1 GLU 324 HG3 0.02 0.54 -0.29 -0.04 2.34 2.58 2dldA1 LYS 325 H 0.02 0.09 0.10 -0.55 8.42 8.07 2dldA1 LYS 325 HA 0.01 0.15 0.73 -0.75 4.32 4.46 2dldA1 LYS 325 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 2dldA1 LYS 325 HB3 0.01 -0.06 0.19 -0.04 1.79 1.90 2dldA1 LYS 325 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 2dldA1 LYS 325 HG3 0.01 0.13 -0.05 -0.04 1.46 1.52 2dldA1 LYS 325 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2dldA1 LYS 325 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2dldA1 LYS 325 HE2 0.01 0.06 0.03 -0.04 2.99 3.04 2dldA1 LYS 325 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2dldA1 PRO 326 HA 0.03 0.10 0.47 -0.51 4.44 4.53 2dldA1 PRO 326 HB2 0.02 -0.04 0.03 -0.04 2.28 2.25 2dldA1 PRO 326 HB3 0.03 0.19 0.05 -0.04 2.02 2.24 2dldA1 PRO 326 HG2 0.01 -0.07 -0.13 -0.04 2.03 1.80 2dldA1 PRO 326 HG3 0.01 0.10 0.00 -0.04 2.03 2.10 2dldA1 PRO 326 HD2 0.01 -0.00 0.19 -0.04 3.68 3.84 2dldA1 PRO 326 HD3 0.02 0.49 0.34 -0.04 3.65 4.46 2dldA1 ASP 327 H 0.03 0.19 0.12 -0.55 8.40 8.18 2dldA1 ASP 327 HA 0.01 0.11 0.89 -0.75 4.63 4.88 2dldA1 ASP 327 HB2 0.02 0.04 0.19 -0.04 2.71 2.92 2dldA1 ASP 327 HB3 0.01 -0.03 0.05 -0.04 2.70 2.70 2dldA1 SER 328 H -0.00 0.13 0.15 -0.55 8.46 8.19 2dldA1 SER 328 HA -0.01 0.00 0.41 -0.75 4.49 4.14 2dldA1 SER 328 HB2 -0.01 -0.02 -0.18 -0.04 3.95 3.70 2dldA1 SER 328 HB3 -0.01 0.00 0.26 -0.04 3.93 4.14 2dldA1 PRO 329 HA 0.01 0.16 0.42 -0.51 4.44 4.52 2dldA1 PRO 329 HB2 0.00 0.01 -0.09 -0.04 2.28 2.16 2dldA1 PRO 329 HB3 0.00 0.12 0.07 -0.04 2.02 2.18 2dldA1 PRO 329 HG2 -0.00 -0.02 0.03 -0.04 2.03 1.99 2dldA1 PRO 329 HG3 0.00 0.12 0.01 -0.04 2.03 2.12 2dldA1 PRO 329 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 2dldA1 PRO 329 HD3 0.00 0.18 -0.05 -0.04 3.65 3.73 2dldA1 VAL 330 H 0.01 0.69 0.33 -0.55 8.24 8.72 2dldA1 VAL 330 HA 0.00 -0.03 0.43 -0.75 4.13 3.79 2dldA1 VAL 330 HB 0.01 0.31 0.10 -0.04 2.12 2.50 2dldA1 VAL 330 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2dldA1 VAL 330 HG23 0.01 -0.06 -0.35 -0.04 0.95 0.50 2dldA1 ALA 331 H -0.00 0.13 0.29 -0.55 8.40 8.27 2dldA1 ALA 331 HA 0.00 0.05 0.33 -0.75 4.34 3.96 2dldA1 ALA 331 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2dldA1 LEU 332 H -0.01 0.59 0.21 -0.55 8.37 8.61 2dldA1 LEU 332 HA -0.02 0.08 0.28 -0.75 4.35 3.93 2dldA1 LEU 332 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.61 2dldA1 LEU 332 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 2dldA1 LEU 332 HG -0.00 -0.46 0.11 -0.04 1.64 1.25 2dldA1 LEU 332 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2dldA1 LEU 332 HD23 -0.01 0.06 -0.12 -0.04 0.89 0.78 2dldA1 ASN 333 H -0.02 -0.00 -0.57 -0.55 8.53 7.40 2dldA1 ASN 333 HA -0.02 0.02 0.46 -0.75 4.76 4.46 2dldA1 ASN 333 HB2 -0.02 -0.02 0.05 -0.04 2.88 2.85 2dldA1 ASN 333 HB3 -0.02 0.01 -0.04 -0.04 2.79 2.70 2dldA1 ASN 333 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 2dldA1 ASN 333 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.68 2dldA1 LYS 334 H -0.04 0.13 0.27 -0.55 8.42 8.24 2dldA1 LYS 334 HA -0.06 0.07 0.42 -0.75 4.32 3.99 2dldA1 LYS 334 HB2 -0.04 0.06 -0.09 -0.04 1.87 1.75 2dldA1 LYS 334 HB3 -0.06 -0.00 0.18 -0.04 1.79 1.87 2dldA1 LYS 334 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.38 2dldA1 LYS 334 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 2dldA1 LYS 334 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 2dldA1 LYS 334 HD3 -0.04 0.07 0.17 -0.04 1.68 1.84 2dldA1 LYS 334 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 2dldA1 LYS 334 HE3 -0.01 -0.02 0.08 -0.04 2.99 3.00 2dldA1 ASN 335 H -0.09 0.18 -0.08 -0.55 8.53 7.99 2dldA1 ASN 335 HA -0.15 0.16 0.71 -0.75 4.76 4.73 2dldA1 ASN 335 HB2 -0.08 0.09 0.01 -0.04 2.88 2.86 2dldA1 ASN 335 HB3 -0.12 -0.07 -0.01 -0.04 2.79 2.55 2dldA1 ASN 335 HD21 -0.05 -0.04 -0.10 -0.04 7.03 6.79 2dldA1 ASN 335 HD22 -0.07 0.25 -0.47 -0.04 7.74 7.41 2dldA1 LYS 336 H -0.13 -0.03 0.14 -0.55 8.42 7.84 2dldA1 LYS 336 HA -0.45 0.04 0.59 -0.75 4.32 3.74 2dldA1 LYS 336 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 2dldA1 LYS 336 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2dldA1 LYS 336 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 2dldA1 LYS 336 HG3 -0.05 0.05 0.06 -0.04 1.46 1.47 2dldA1 LYS 336 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2dldA1 LYS 336 HD3 0.05 -0.05 0.01 -0.04 1.68 1.64 2dldA1 LYS 336 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2dldA1 LYS 336 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2dldA1 PHE 337 H -0.23 0.05 0.07 -0.55 8.34 7.68 2dldA1 PHE 337 HA 0.00 0.18 0.17 -0.75 4.62 4.21 2dldA1 PHE 337 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 2dldA1 PHE 337 HB3 0.02 -0.00 0.06 -0.04 3.06 3.10 2dldA1 PHE 337 HD2 0.01 -0.01 0.06 -0.04 7.28 7.30 2dldA1 PHE 337 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 2dldA1 PHE 337 HZ -0.07 -0.02 0.03 -0.04 7.32 7.23