============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 7 1.000 17.429 35.587 36.294 -99.200 -91.000 TRP 8 1.040 16.147 38.251 40.143 -99.200 -91.000 TRP6 8 1.020 16.084 39.854 38.424 -99.200 -91.000 HIS 13 0.900 27.805 38.344 42.635 -99.200 -91.000 HIS 14 0.900 29.123 36.437 37.297 -99.200 -91.000 TYR 18 0.840 21.762 46.349 28.436 -99.200 -91.000 PHE 22 1.000 19.592 44.427 33.328 -99.200 -91.000 PHE 34 1.000 -1.301 38.268 25.798 -99.200 -91.000 TYR 36 0.840 2.567 33.674 28.267 -99.200 -91.000 PHE 46 1.000 -1.098 47.552 23.644 -99.200 -91.000 HIS 57 0.900 7.503 38.430 21.752 -99.200 -91.000 HIS 59 0.900 3.635 34.136 12.057 -99.200 -91.000 TYR 69 0.840 16.484 28.308 4.660 -99.200 -91.000 HIS 75 0.900 29.305 32.504 9.008 -99.200 -91.000 PHE 77 1.000 35.218 33.811 1.888 -99.200 -91.000 TYR 127 0.840 34.384 66.457 6.461 -99.200 -91.000 PHE 132 1.000 14.773 65.614 11.208 -99.200 -91.000 TRP 136 1.040 18.322 54.930 18.782 -99.200 -91.000 TRP6 136 1.020 19.661 55.272 20.703 -99.200 -91.000 HIS 137 0.900 19.319 58.536 12.627 -99.200 -91.000 TYR 148 0.840 22.813 65.316 16.610 -99.200 -91.000 PHE 163 1.000 27.831 71.061 10.446 -99.200 -91.000 PHE 169 1.000 6.580 67.908 19.500 -99.200 -91.000 TYR 171 0.840 1.489 68.514 22.714 -99.200 -91.000 PHE 175 1.000 11.416 79.969 12.377 -99.200 -91.000 TYR 181 0.840 6.112 74.401 13.772 -99.200 -91.000 TYR 183 0.840 5.039 72.124 8.457 -99.200 -91.000 TYR 189 0.840 16.449 80.813 11.896 -99.200 -91.000 PHE 191 1.000 19.396 71.722 4.863 -99.200 -91.000 PHE 205 1.000 18.588 66.100 7.268 -99.200 -91.000 TYR 223 0.840 10.792 68.758 7.581 -99.200 -91.000 PHE 254 1.000 9.774 49.491 2.377 -99.200 -91.000 HIS 292 0.900 32.298 47.152 -8.049 -99.200 -91.000 TYR 296 0.840 29.863 50.572 0.390 -99.200 -91.000 PHE 298 1.000 29.371 48.272 6.703 -99.200 -91.000 TYR 299 0.840 34.585 40.402 3.334 -99.200 -91.000 HIS 302 0.900 27.578 36.737 11.652 -99.200 -91.000 PHE 346 1.000 -8.025 58.488 33.013 -99.200 -91.000 PHE 403 1.000 3.222 55.820 29.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgeA1 LEU 3 HA 0.01 -0.01 0.17 -0.75 4.35 3.77 1dgeA1 LEU 3 HB2 0.02 0.10 0.05 -0.04 1.64 1.76 1dgeA1 LEU 3 HB3 0.04 -0.24 -0.04 -0.04 1.64 1.36 1dgeA1 LEU 3 HG 0.01 0.05 0.05 -0.04 1.64 1.71 1dgeA1 LEU 3 HD13 0.01 -0.10 0.13 -0.04 0.93 0.93 1dgeA1 LEU 3 HD23 0.01 0.04 0.04 -0.04 0.89 0.93 1dgeA1 ASN 4 H 0.04 0.21 0.14 -0.55 8.53 8.37 1dgeA1 ASN 4 HA 0.04 0.08 0.60 -0.75 4.76 4.73 1dgeA1 ASN 4 HB2 0.06 0.10 0.15 -0.04 2.88 3.14 1dgeA1 ASN 4 HB3 0.16 0.08 0.09 -0.04 2.79 3.08 1dgeA1 ASN 4 HD21 0.03 -0.06 0.11 -0.04 7.03 7.06 1dgeA1 ASN 4 HD22 0.03 0.19 0.11 -0.04 7.74 8.03 1dgeA1 ASP 5 H 0.08 -0.01 -0.31 -0.55 8.40 7.61 1dgeA1 ASP 5 HA 0.11 0.16 0.33 -0.75 4.63 4.48 1dgeA1 ASP 5 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.69 1dgeA1 ASP 5 HB3 0.05 0.01 -0.04 -0.04 2.70 2.68 1dgeA1 ASP 6 H 0.14 0.27 -0.50 -0.55 8.40 7.76 1dgeA1 ASP 6 HA 0.12 -0.00 0.34 -0.75 4.63 4.33 1dgeA1 ASP 6 HB2 0.04 0.18 0.10 -0.04 2.71 2.99 1dgeA1 ASP 6 HB3 0.04 0.07 0.08 -0.04 2.70 2.84 1dgeA1 ALA 7 H 0.14 0.14 0.20 -0.55 8.40 8.33 1dgeA1 ALA 7 HA 0.26 0.13 0.39 -0.75 4.34 4.36 1dgeA1 ALA 7 HB3 0.09 0.03 0.11 -0.04 1.41 1.59 1dgeA1 THR 8 H 0.11 0.06 -0.26 -0.55 8.28 7.64 1dgeA1 THR 8 HA 0.07 0.14 0.52 -0.75 4.39 4.36 1dgeA1 THR 8 HB 0.07 -0.03 0.05 -0.04 4.32 4.37 1dgeA1 THR 8 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1dgeA1 PHE 9 H 0.17 0.10 -0.18 -0.55 8.34 7.88 1dgeA1 PHE 9 HA -0.16 0.05 0.36 -0.75 4.62 4.12 1dgeA1 PHE 9 HB2 -0.18 -0.05 0.10 -0.04 3.15 2.98 1dgeA1 PHE 9 HB3 -0.32 0.23 0.17 -0.04 3.06 3.10 1dgeA1 PHE 9 HD2 -1.35 0.00 -0.08 -0.04 7.28 5.81 1dgeA1 PHE 9 HE2 -1.15 0.03 -0.05 -0.04 7.38 6.17 1dgeA1 PHE 9 HZ -0.46 0.00 -0.01 -0.04 7.32 6.81 1dgeA1 TRP 10 H 0.23 0.45 -0.07 -0.55 7.97 8.04 1dgeA1 TRP 10 HA -0.01 0.01 0.26 -0.75 4.62 4.12 1dgeA1 TRP 10 HB2 0.07 0.05 -0.05 -0.04 3.23 3.27 1dgeA1 TRP 10 HB3 0.05 0.00 0.02 -0.04 3.23 3.26 1dgeA1 TRP 10 HD1 0.13 0.11 -0.39 -0.04 7.22 7.02 1dgeA1 TRP 10 HE1 -0.02 0.75 0.09 -0.04 10.20 10.99 1dgeA1 TRP 10 HE3 0.09 -0.03 -0.03 -0.04 7.59 7.58 1dgeA1 TRP 10 HZ2 0.00 -0.14 -0.23 -0.04 7.44 7.04 1dgeA1 TRP 10 HZ3 0.14 -0.02 -0.06 -0.04 7.13 7.16 1dgeA1 TRP 10 HH2 0.13 0.26 0.13 -0.04 7.19 7.67 1dgeA1 ARG 11 H 0.08 0.28 -0.77 -0.55 8.46 7.49 1dgeA1 ARG 11 HA -0.10 0.04 0.50 -0.75 4.34 4.02 1dgeA1 ARG 11 HB2 0.05 0.27 0.22 -0.04 1.90 2.40 1dgeA1 ARG 11 HB3 0.02 0.06 0.24 -0.04 1.80 2.09 1dgeA1 ARG 11 HG2 -0.06 -0.03 -0.03 -0.04 1.67 1.50 1dgeA1 ARG 11 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1dgeA1 ARG 11 HD2 0.10 0.00 0.01 -0.04 3.22 3.30 1dgeA1 ARG 11 HD3 0.15 -0.02 -0.01 -0.04 3.22 3.29 1dgeA1 ASN 12 H -0.06 0.61 0.12 -0.55 8.53 8.66 1dgeA1 ASN 12 HA 0.08 -0.01 0.37 -0.75 4.76 4.45 1dgeA1 ASN 12 HB2 -0.18 0.21 0.24 -0.04 2.88 3.10 1dgeA1 ASN 12 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.66 1dgeA1 ASN 12 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1dgeA1 ASN 12 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 1dgeA1 ALA 13 H -0.26 0.42 -0.35 -0.55 8.40 7.66 1dgeA1 ALA 13 HA -0.18 0.06 0.56 -0.75 4.34 4.01 1dgeA1 ALA 13 HB3 -0.36 -0.01 -0.02 -0.04 1.41 0.99 1dgeA1 ARG 14 H -0.07 0.47 -0.25 -0.55 8.46 8.05 1dgeA1 ARG 14 HA 0.05 0.05 0.61 -0.75 4.34 4.29 1dgeA1 ARG 14 HB2 -0.04 0.29 0.28 -0.04 1.90 2.39 1dgeA1 ARG 14 HB3 -0.21 -0.03 0.03 -0.04 1.80 1.55 1dgeA1 ARG 14 HG2 0.02 -0.02 0.10 -0.04 1.67 1.73 1dgeA1 ARG 14 HG3 0.09 -0.04 0.05 -0.04 1.67 1.72 1dgeA1 ARG 14 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1dgeA1 ARG 14 HD3 0.01 -0.05 0.01 -0.04 3.22 3.16 1dgeA1 HIS 15 H -0.20 0.35 -0.14 -0.55 8.41 7.88 1dgeA1 HIS 15 HA -0.15 0.15 0.76 -0.75 4.63 4.64 1dgeA1 HIS 15 HB2 -0.57 -0.00 0.04 -0.04 3.26 2.69 1dgeA1 HIS 15 HB3 -0.81 -0.05 -0.06 -0.04 3.20 2.24 1dgeA1 HIS 15 HD2 -0.08 0.05 -0.04 -0.04 6.97 6.86 1dgeA1 HIS 15 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 1dgeA1 HIS 16 H -0.01 0.35 -0.12 -0.55 8.41 8.09 1dgeA1 HIS 16 HA 0.05 0.25 1.08 -0.75 4.63 5.26 1dgeA1 HIS 16 HB2 -0.02 0.09 0.06 -0.04 3.26 3.35 1dgeA1 HIS 16 HB3 0.01 -0.08 0.15 -0.04 3.20 3.24 1dgeA1 HIS 16 HD2 0.00 -0.01 0.06 -0.04 6.97 6.98 1dgeA1 HIS 16 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 1dgeA1 LEU 17 H 0.08 0.32 -0.03 -0.55 8.37 8.20 1dgeA1 LEU 17 HA 0.11 0.13 0.96 -0.75 4.35 4.80 1dgeA1 LEU 17 HB2 0.18 0.10 0.05 -0.04 1.64 1.93 1dgeA1 LEU 17 HB3 0.21 -0.00 0.01 -0.04 1.64 1.82 1dgeA1 LEU 17 HG -0.05 0.01 0.05 -0.04 1.64 1.61 1dgeA1 LEU 17 HD13 -0.27 -0.01 0.00 -0.04 0.93 0.61 1dgeA1 LEU 17 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1dgeA1 VAL 18 H 0.17 0.11 0.14 -0.55 8.24 8.11 1dgeA1 VAL 18 HA 0.11 0.14 0.58 -0.75 4.13 4.20 1dgeA1 VAL 18 HB 0.17 -0.06 0.10 -0.04 2.12 2.28 1dgeA1 VAL 18 HG13 0.13 -0.02 -0.33 -0.04 0.97 0.72 1dgeA1 VAL 18 HG23 0.09 0.01 -0.02 -0.04 0.95 0.98 1dgeA1 ARG 19 H 0.06 0.17 0.13 -0.55 8.46 8.27 1dgeA1 ARG 19 HA -0.14 0.08 0.65 -0.75 4.34 4.18 1dgeA1 ARG 19 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 1dgeA1 ARG 19 HB3 -0.18 -0.06 -0.02 -0.04 1.80 1.50 1dgeA1 ARG 19 HG2 -0.31 -0.04 -0.03 -0.04 1.67 1.25 1dgeA1 ARG 19 HG3 0.02 0.07 -0.19 -0.04 1.67 1.53 1dgeA1 ARG 19 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.09 1dgeA1 ARG 19 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.19 1dgeA1 TYR 20 H -0.67 0.16 0.12 -0.55 8.29 7.35 1dgeA1 TYR 20 HA 0.02 0.22 0.86 -0.75 4.56 4.91 1dgeA1 TYR 20 HB2 0.06 -0.04 0.12 -0.04 3.06 3.16 1dgeA1 TYR 20 HB3 0.06 0.03 -0.08 -0.04 2.98 2.94 1dgeA1 TYR 20 HD2 0.10 0.09 -0.08 -0.04 7.15 7.22 1dgeA1 TYR 20 HE2 0.22 -0.01 -0.02 -0.04 6.85 7.01 1dgeA1 GLY 21 H -0.28 0.06 -0.15 -0.55 8.43 7.52 1dgeA1 GLY 21 HA2 -0.07 0.01 0.31 -0.51 4.01 3.74 1dgeA1 GLY 21 HA3 -0.00 0.20 0.82 -0.51 4.01 4.51 1dgeA1 GLY 22 H -0.10 0.12 0.12 -0.55 8.43 8.03 1dgeA1 GLY 22 HA2 -0.09 0.03 0.32 -0.51 4.01 3.76 1dgeA1 GLY 22 HA3 -0.12 0.08 0.55 -0.51 4.01 4.01 1dgeA1 THR 23 H -0.13 0.26 0.12 -0.55 8.28 7.98 1dgeA1 THR 23 HA -0.33 0.05 0.54 -0.75 4.39 3.89 1dgeA1 THR 23 HB -0.11 0.05 0.07 -0.04 4.32 4.30 1dgeA1 THR 23 HG23 -0.07 -0.00 -0.35 -0.04 1.22 0.76 1dgeA1 PHE 24 H -0.33 0.12 0.07 -0.55 8.34 7.65 1dgeA1 PHE 24 HA 0.08 -0.03 0.43 -0.75 4.62 4.35 1dgeA1 PHE 24 HB2 0.19 0.00 0.06 -0.04 3.15 3.37 1dgeA1 PHE 24 HB3 0.29 0.12 0.04 -0.04 3.06 3.47 1dgeA1 PHE 24 HD2 0.10 0.01 -0.01 -0.04 7.28 7.34 1dgeA1 PHE 24 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.32 1dgeA1 PHE 24 HZ -0.01 0.08 -0.04 -0.04 7.32 7.31 1dgeA1 GLU 25 H 0.28 0.03 0.20 -0.55 8.60 8.56 1dgeA1 GLU 25 HA 0.10 0.13 0.45 -0.75 4.29 4.22 1dgeA1 GLU 25 HB2 0.16 -0.04 0.15 -0.04 2.09 2.32 1dgeA1 GLU 25 HB3 0.17 -0.06 -0.11 -0.04 1.99 1.94 1dgeA1 GLU 25 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.30 1dgeA1 GLU 25 HG3 0.07 0.03 -0.05 -0.04 2.34 2.35 1dgeA1 PRO 26 HA -0.28 0.17 0.56 -0.51 4.44 4.38 1dgeA1 PRO 26 HB2 -0.17 -0.03 0.22 -0.04 2.28 2.26 1dgeA1 PRO 26 HB3 -0.22 0.05 0.08 -0.04 2.02 1.90 1dgeA1 PRO 26 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.02 1dgeA1 PRO 26 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1dgeA1 PRO 26 HD2 0.04 0.05 0.03 -0.04 3.68 3.76 1dgeA1 PRO 26 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1dgeA1 MET 27 H 0.46 0.58 -0.21 -0.55 8.47 8.75 1dgeA1 MET 27 HA 0.23 0.04 0.46 -0.75 4.52 4.49 1dgeA1 MET 27 HB2 0.07 -0.12 -0.03 -0.04 2.15 2.04 1dgeA1 MET 27 HB3 0.07 0.14 -0.05 -0.04 2.03 2.16 1dgeA1 MET 27 HG2 0.14 -0.10 -0.48 -0.04 2.63 2.14 1dgeA1 MET 27 HG3 0.11 -0.02 -0.33 -0.04 2.56 2.29 1dgeA1 MET 27 HE3 0.03 -0.01 -0.20 -0.04 2.10 1.87 1dgeA1 ILE 28 H 0.03 0.05 0.17 -0.55 8.25 7.94 1dgeA1 ILE 28 HA -0.20 0.23 0.95 -0.75 4.18 4.41 1dgeA1 ILE 28 HB -0.23 -0.11 0.18 -0.04 1.89 1.69 1dgeA1 ILE 28 HG12 -0.80 0.10 -0.28 -0.04 1.49 0.48 1dgeA1 ILE 28 HG13 -0.11 -0.05 0.06 -0.04 1.21 1.08 1dgeA1 ILE 28 HG23 -0.54 0.04 -0.10 -0.04 0.93 0.28 1dgeA1 ILE 28 HD13 -1.28 0.02 0.01 -0.04 0.88 -0.42 1dgeA1 ILE 29 H -0.03 0.20 0.06 -0.55 8.25 7.93 1dgeA1 ILE 29 HA 0.00 0.11 0.59 -0.75 4.18 4.13 1dgeA1 ILE 29 HB 0.00 0.01 0.09 -0.04 1.89 1.96 1dgeA1 ILE 29 HG12 0.03 0.02 -0.08 -0.04 1.49 1.43 1dgeA1 ILE 29 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.08 1dgeA1 ILE 29 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1dgeA1 ILE 29 HD13 0.01 -0.02 -0.37 -0.04 0.88 0.46 1dgeA1 GLU 30 H 0.02 0.63 0.34 -0.55 8.60 9.05 1dgeA1 GLU 30 HA -0.02 0.12 0.75 -0.75 4.29 4.39 1dgeA1 GLU 30 HB2 -0.01 -0.02 -0.20 -0.04 2.09 1.82 1dgeA1 GLU 30 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 1dgeA1 GLU 30 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1dgeA1 GLU 30 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 1dgeA1 ARG 31 H 0.10 0.32 0.28 -0.55 8.46 8.61 1dgeA1 ARG 31 HA 0.05 0.15 0.64 -0.75 4.34 4.42 1dgeA1 ARG 31 HB2 0.03 0.01 0.10 -0.04 1.90 2.01 1dgeA1 ARG 31 HB3 0.02 0.05 -0.33 -0.04 1.80 1.50 1dgeA1 ARG 31 HG2 0.14 -0.07 -0.07 -0.04 1.67 1.63 1dgeA1 ARG 31 HG3 0.21 0.01 -0.56 -0.04 1.67 1.29 1dgeA1 ARG 31 HD2 -0.09 0.03 -0.09 -0.04 3.22 3.02 1dgeA1 ARG 31 HD3 -0.35 0.00 -0.11 -0.04 3.22 2.72 1dgeA1 ALA 32 H 0.07 0.26 0.18 -0.55 8.40 8.36 1dgeA1 ALA 32 HA 0.09 0.17 0.99 -0.75 4.34 4.84 1dgeA1 ALA 32 HB3 -0.28 -0.00 -0.03 -0.04 1.41 1.06 1dgeA1 LYS 33 H 0.13 0.81 0.29 -0.55 8.42 9.10 1dgeA1 LYS 33 HA 0.17 0.30 0.70 -0.75 4.32 4.73 1dgeA1 LYS 33 HB2 0.14 0.12 -0.09 -0.04 1.87 2.00 1dgeA1 LYS 33 HB3 0.31 -0.06 -0.08 -0.04 1.79 1.91 1dgeA1 LYS 33 HG2 0.17 -0.07 -0.12 -0.04 1.46 1.39 1dgeA1 LYS 33 HG3 0.13 0.01 -0.03 -0.04 1.46 1.53 1dgeA1 LYS 33 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.68 1dgeA1 LYS 33 HD3 0.05 -0.04 0.00 -0.04 1.68 1.66 1dgeA1 LYS 33 HE2 0.07 0.08 0.15 -0.04 2.99 3.24 1dgeA1 LYS 33 HE3 0.03 -0.04 0.07 -0.04 2.99 3.00 1dgeA1 GLY 34 H 0.16 0.54 0.25 -0.55 8.43 8.84 1dgeA1 GLY 34 HA2 0.12 0.09 0.40 -0.51 4.01 4.10 1dgeA1 GLY 34 HA3 0.15 0.02 0.46 -0.51 4.01 4.14 1dgeA1 SER 35 H 0.04 0.14 0.24 -0.55 8.46 8.33 1dgeA1 SER 35 HA 0.00 0.18 0.90 -0.75 4.49 4.81 1dgeA1 SER 35 HB2 -0.59 -0.00 0.16 -0.04 3.95 3.47 1dgeA1 SER 35 HB3 -0.15 0.08 0.23 -0.04 3.93 4.05 1dgeA1 PHE 36 H 0.14 0.61 -0.15 -0.55 8.34 8.38 1dgeA1 PHE 36 HA -0.12 0.23 1.42 -0.75 4.62 5.40 1dgeA1 PHE 36 HB2 -0.24 0.02 -0.02 -0.04 3.15 2.87 1dgeA1 PHE 36 HB3 -0.59 0.07 -0.06 -0.04 3.06 2.44 1dgeA1 PHE 36 HD2 -0.06 0.02 -0.33 -0.04 7.28 6.88 1dgeA1 PHE 36 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1dgeA1 PHE 36 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 1dgeA1 VAL 37 H -0.15 0.68 0.43 -0.55 8.24 8.65 1dgeA1 VAL 37 HA -0.23 0.14 0.96 -0.75 4.13 4.26 1dgeA1 VAL 37 HB -0.12 0.02 0.07 -0.04 2.12 2.05 1dgeA1 VAL 37 HG13 -0.35 -0.02 -0.14 -0.04 0.97 0.41 1dgeA1 VAL 37 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.85 1dgeA1 TYR 38 H 0.04 0.64 0.39 -0.55 8.29 8.81 1dgeA1 TYR 38 HA 0.00 0.47 1.17 -0.75 4.56 5.45 1dgeA1 TYR 38 HB2 -0.02 -0.09 0.12 -0.04 3.06 3.03 1dgeA1 TYR 38 HB3 -0.02 0.03 -0.14 -0.04 2.98 2.80 1dgeA1 TYR 38 HD2 -0.03 0.15 -0.38 -0.04 7.15 6.85 1dgeA1 TYR 38 HE2 -0.07 -0.01 -0.13 -0.04 6.85 6.60 1dgeA1 ASP 39 H 0.07 0.45 0.19 -0.55 8.40 8.56 1dgeA1 ASP 39 HA 0.02 0.28 0.77 -0.75 4.63 4.95 1dgeA1 ASP 39 HB2 0.02 -0.15 0.23 -0.04 2.71 2.78 1dgeA1 ASP 39 HB3 0.02 0.08 0.01 -0.04 2.70 2.77 1dgeA1 ALA 40 H -0.01 0.11 0.28 -0.55 8.40 8.24 1dgeA1 ALA 40 HA -0.02 0.13 0.44 -0.75 4.34 4.13 1dgeA1 ALA 40 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.33 1dgeA1 ASP 41 H 0.01 -0.05 -0.19 -0.55 8.40 7.63 1dgeA1 ASP 41 HA 0.00 0.24 0.52 -0.75 4.63 4.64 1dgeA1 ASP 41 HB2 0.01 -0.09 0.06 -0.04 2.71 2.65 1dgeA1 ASP 41 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 1dgeA1 GLY 42 H 0.04 0.43 -0.57 -0.55 8.43 7.79 1dgeA1 GLY 42 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 1dgeA1 GLY 42 HA3 -0.00 0.16 0.60 -0.51 4.01 4.26 1dgeA1 ARG 43 H 0.05 -0.09 -0.37 -0.55 8.46 7.49 1dgeA1 ARG 43 HA 0.05 0.12 0.43 -0.75 4.34 4.18 1dgeA1 ARG 43 HB2 0.02 0.03 0.01 -0.04 1.90 1.91 1dgeA1 ARG 43 HB3 0.03 -0.16 0.05 -0.04 1.80 1.68 1dgeA1 ARG 43 HG2 0.00 0.06 -0.33 -0.04 1.67 1.37 1dgeA1 ARG 43 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1dgeA1 ARG 43 HD2 -0.00 0.13 -0.04 -0.04 3.22 3.26 1dgeA1 ARG 43 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1dgeA1 ALA 44 H 0.03 0.16 0.22 -0.55 8.40 8.26 1dgeA1 ALA 44 HA -0.30 0.25 0.99 -0.75 4.34 4.53 1dgeA1 ALA 44 HB3 -0.18 -0.01 0.05 -0.04 1.41 1.23 1dgeA1 ILE 45 H -0.16 0.91 0.46 -0.55 8.25 8.91 1dgeA1 ILE 45 HA 0.02 0.30 0.93 -0.75 4.18 4.68 1dgeA1 ILE 45 HB -0.05 -0.07 0.12 -0.04 1.89 1.85 1dgeA1 ILE 45 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.35 1dgeA1 ILE 45 HG13 -0.01 0.05 -0.36 -0.04 1.21 0.85 1dgeA1 ILE 45 HG23 -0.02 -0.03 -0.38 -0.04 0.93 0.46 1dgeA1 ILE 45 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1dgeA1 LEU 46 H 0.05 0.85 0.37 -0.55 8.37 9.09 1dgeA1 LEU 46 HA -0.42 0.11 0.72 -0.75 4.35 4.00 1dgeA1 LEU 46 HB2 0.03 0.00 0.16 -0.04 1.64 1.79 1dgeA1 LEU 46 HB3 -0.17 0.06 0.33 -0.04 1.64 1.82 1dgeA1 LEU 46 HG -0.24 -0.04 -0.35 -0.04 1.64 0.97 1dgeA1 LEU 46 HD13 -0.51 0.02 0.04 -0.04 0.93 0.43 1dgeA1 LEU 46 HD23 -0.55 -0.00 0.04 -0.04 0.89 0.33 1dgeA1 ASP 47 H -0.21 0.74 0.50 -0.55 8.40 8.88 1dgeA1 ASP 47 HA 0.03 0.04 0.56 -0.75 4.63 4.50 1dgeA1 ASP 47 HB2 0.02 0.06 0.02 -0.04 2.71 2.77 1dgeA1 ASP 47 HB3 0.08 -0.01 0.24 -0.04 2.70 2.97 1dgeA1 PHE 48 H 0.14 0.50 0.38 -0.55 8.34 8.80 1dgeA1 PHE 48 HA -0.06 0.10 0.60 -0.75 4.62 4.50 1dgeA1 PHE 48 HB2 -0.06 0.14 0.12 -0.04 3.15 3.31 1dgeA1 PHE 48 HB3 -0.04 -0.01 0.20 -0.04 3.06 3.16 1dgeA1 PHE 48 HD2 -0.08 -0.00 -0.13 -0.04 7.28 7.02 1dgeA1 PHE 48 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.16 1dgeA1 PHE 48 HZ -0.04 0.04 0.04 -0.04 7.32 7.31 1dgeA1 THR 49 H 0.08 -0.07 -0.42 -0.55 8.28 7.33 1dgeA1 THR 49 HA 0.00 0.22 0.89 -0.75 4.39 4.75 1dgeA1 THR 49 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 1dgeA1 THR 49 HG23 0.07 0.08 -0.26 -0.04 1.22 1.07 1dgeA1 SER 50 H 0.02 0.23 -0.07 -0.55 8.46 8.09 1dgeA1 SER 50 HA -0.04 0.07 0.29 -0.75 4.49 4.06 1dgeA1 SER 50 HB2 -0.04 0.13 -0.31 -0.04 3.95 3.69 1dgeA1 SER 50 HB3 -0.07 -0.27 -0.10 -0.04 3.93 3.45 1dgeA1 GLY 51 H 0.07 0.05 -0.32 -0.55 8.43 7.69 1dgeA1 GLY 51 HA2 0.11 0.05 0.22 -0.51 4.01 3.88 1dgeA1 GLY 51 HA3 0.06 0.04 0.54 -0.51 4.01 4.14 1dgeA1 GLN 52 H 0.03 0.14 0.05 -0.55 8.47 8.14 1dgeA1 GLN 52 HA 0.02 0.24 0.78 -0.75 4.36 4.64 1dgeA1 GLN 52 HB2 0.05 -0.01 0.01 -0.04 2.15 2.15 1dgeA1 GLN 52 HB3 0.03 -0.03 0.14 -0.04 2.02 2.12 1dgeA1 GLN 52 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 1dgeA1 GLN 52 HG3 -0.00 0.00 0.01 -0.04 2.39 2.35 1dgeA1 GLN 52 HE21 -0.04 0.03 -0.05 -0.04 6.97 6.86 1dgeA1 GLN 52 HE22 -0.08 -0.04 -0.07 -0.04 7.69 7.46 1dgeA1 MET 53 H 0.00 0.58 -0.71 -0.55 8.47 7.80 1dgeA1 MET 53 HA -0.02 0.24 0.16 -0.75 4.52 4.15 1dgeA1 MET 53 HB2 -0.00 -0.08 0.20 -0.04 2.15 2.22 1dgeA1 MET 53 HB3 -0.02 0.07 0.03 -0.04 2.03 2.08 1dgeA1 MET 53 HG2 -0.02 -0.24 -1.00 -0.04 2.63 1.33 1dgeA1 MET 53 HG3 -0.03 -0.10 -0.20 -0.04 2.56 2.19 1dgeA1 MET 53 HE3 -0.02 0.00 -0.13 -0.04 2.10 1.91 1dgeA1 SER 54 H -0.02 0.35 -0.10 -0.55 8.46 8.14 1dgeA1 SER 54 HA -0.01 0.23 0.99 -0.75 4.49 4.94 1dgeA1 SER 54 HB2 -0.01 -0.05 -0.06 -0.04 3.95 3.79 1dgeA1 SER 54 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.92 1dgeA1 ALA 55 H -0.08 0.45 0.12 -0.55 8.40 8.35 1dgeA1 ALA 55 HA -0.09 0.19 0.47 -0.75 4.34 4.15 1dgeA1 ALA 55 HB3 -0.30 -0.01 -0.02 -0.04 1.41 1.05 1dgeA1 VAL 56 H -0.06 0.76 0.46 -0.55 8.24 8.85 1dgeA1 VAL 56 HA -0.06 0.03 0.42 -0.75 4.13 3.76 1dgeA1 VAL 56 HB -0.05 0.20 0.31 -0.04 2.12 2.55 1dgeA1 VAL 56 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.85 1dgeA1 VAL 56 HG23 -0.04 0.02 0.05 -0.04 0.95 0.93 1dgeA1 LEU 57 H -0.06 0.17 -0.16 -0.55 8.37 7.77 1dgeA1 LEU 57 HA -0.03 0.15 0.88 -0.75 4.35 4.60 1dgeA1 LEU 57 HB2 -0.10 0.07 0.05 -0.04 1.64 1.62 1dgeA1 LEU 57 HB3 -0.23 -0.06 0.15 -0.04 1.64 1.46 1dgeA1 LEU 57 HG -0.12 0.02 -0.02 -0.04 1.64 1.48 1dgeA1 LEU 57 HD13 -0.41 -0.00 0.02 -0.04 0.93 0.50 1dgeA1 LEU 57 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.65 1dgeA1 GLY 58 H -0.07 0.39 -0.35 -0.55 8.43 7.85 1dgeA1 GLY 58 HA2 -0.09 0.10 0.31 -0.51 4.01 3.82 1dgeA1 GLY 58 HA3 0.04 0.06 0.53 -0.51 4.01 4.13 1dgeA1 HIS 59 H 0.18 0.53 0.21 -0.55 8.41 8.78 1dgeA1 HIS 59 HA 0.05 0.17 0.86 -0.75 4.63 4.96 1dgeA1 HIS 59 HB2 0.07 -0.07 -0.15 -0.04 3.26 3.07 1dgeA1 HIS 59 HB3 0.06 0.04 -0.18 -0.04 3.20 3.08 1dgeA1 HIS 59 HD2 0.01 0.34 -0.02 -0.04 6.97 7.25 1dgeA1 HIS 59 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.59 1dgeA1 CYS 60 H 0.12 0.17 0.13 -0.55 8.50 8.38 1dgeA1 CYS 60 HA 0.10 0.01 0.29 -0.75 4.58 4.22 1dgeA1 CYS 60 HB2 0.11 0.18 0.20 -0.04 2.97 3.42 1dgeA1 CYS 60 HB3 0.08 -0.03 0.19 -0.04 2.97 3.16 1dgeA1 HIS 61 H 0.17 0.12 -0.13 -0.55 8.41 8.03 1dgeA1 HIS 61 HA 0.04 0.21 0.52 -0.75 4.63 4.65 1dgeA1 HIS 61 HB2 0.02 0.25 -0.06 -0.04 3.26 3.43 1dgeA1 HIS 61 HB3 0.02 -0.11 0.13 -0.04 3.20 3.19 1dgeA1 HIS 61 HD2 0.01 0.24 0.10 -0.04 6.97 7.28 1dgeA1 HIS 61 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1dgeA1 PRO 62 HA 0.03 0.08 0.34 -0.51 4.44 4.38 1dgeA1 PRO 62 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1dgeA1 PRO 62 HB3 -0.03 0.07 0.15 -0.04 2.02 2.18 1dgeA1 PRO 62 HG2 -0.23 0.04 0.09 -0.04 2.03 1.88 1dgeA1 PRO 62 HG3 -0.12 0.09 0.14 -0.04 2.03 2.10 1dgeA1 PRO 62 HD2 -0.98 0.06 0.20 -0.04 3.68 2.92 1dgeA1 PRO 62 HD3 -0.20 0.29 0.35 -0.04 3.65 4.04 1dgeA1 GLU 63 H 0.49 0.13 -0.36 -0.55 8.60 8.32 1dgeA1 GLU 63 HA 0.11 0.12 0.56 -0.75 4.29 4.33 1dgeA1 GLU 63 HB2 0.09 0.04 -0.08 -0.04 2.09 2.11 1dgeA1 GLU 63 HB3 0.09 0.03 0.06 -0.04 1.99 2.13 1dgeA1 GLU 63 HG2 0.29 -0.10 0.02 -0.04 2.34 2.51 1dgeA1 GLU 63 HG3 0.38 0.05 0.01 -0.04 2.34 2.74 1dgeA1 ILE 64 H 0.20 0.46 -0.01 -0.55 8.25 8.36 1dgeA1 ILE 64 HA 0.04 0.08 0.52 -0.75 4.18 4.07 1dgeA1 ILE 64 HB 0.08 0.05 0.05 -0.04 1.89 2.03 1dgeA1 ILE 64 HG12 0.02 -0.05 0.08 -0.04 1.49 1.49 1dgeA1 ILE 64 HG13 -0.01 0.04 0.04 -0.04 1.21 1.24 1dgeA1 ILE 64 HG23 0.02 0.01 0.00 -0.04 0.93 0.93 1dgeA1 ILE 64 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 1dgeA1 VAL 65 H 0.09 0.28 -0.37 -0.55 8.24 7.69 1dgeA1 VAL 65 HA 0.06 0.09 0.44 -0.75 4.13 3.96 1dgeA1 VAL 65 HB 0.05 0.09 0.01 -0.04 2.12 2.23 1dgeA1 VAL 65 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1dgeA1 VAL 65 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 1dgeA1 SER 66 H 0.07 0.38 -0.16 -0.55 8.46 8.21 1dgeA1 SER 66 HA 0.05 0.06 0.41 -0.75 4.49 4.25 1dgeA1 SER 66 HB2 0.06 0.02 0.16 -0.04 3.95 4.15 1dgeA1 SER 66 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 1dgeA1 VAL 67 H 0.08 0.51 -0.04 -0.55 8.24 8.24 1dgeA1 VAL 67 HA 0.19 -0.01 0.33 -0.75 4.13 3.88 1dgeA1 VAL 67 HB 0.08 0.06 0.15 -0.04 2.12 2.37 1dgeA1 VAL 67 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1dgeA1 VAL 67 HG23 0.12 0.01 -0.03 -0.04 0.95 1.01 1dgeA1 ILE 68 H 0.08 0.47 -0.38 -0.55 8.25 7.87 1dgeA1 ILE 68 HA 0.10 0.01 0.38 -0.75 4.18 3.92 1dgeA1 ILE 68 HB 0.06 0.07 0.09 -0.04 1.89 2.06 1dgeA1 ILE 68 HG12 0.04 -0.08 0.01 -0.04 1.49 1.42 1dgeA1 ILE 68 HG13 0.05 0.53 0.16 -0.04 1.21 1.92 1dgeA1 ILE 68 HG23 0.05 -0.02 0.02 -0.04 0.93 0.94 1dgeA1 ILE 68 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 1dgeA1 GLY 69 H 0.07 0.41 -0.39 -0.55 8.43 7.98 1dgeA1 GLY 69 HA2 0.04 -0.01 0.46 -0.51 4.01 3.99 1dgeA1 GLY 69 HA3 0.04 0.07 0.39 -0.51 4.01 4.00 1dgeA1 GLU 70 H 0.05 0.62 0.11 -0.55 8.60 8.83 1dgeA1 GLU 70 HA -0.08 -0.01 0.29 -0.75 4.29 3.74 1dgeA1 GLU 70 HB2 0.07 0.09 0.05 -0.04 2.09 2.26 1dgeA1 GLU 70 HB3 -0.47 -0.04 -0.14 -0.04 1.99 1.30 1dgeA1 GLU 70 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 1dgeA1 GLU 70 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 1dgeA1 TYR 71 H 0.19 0.37 -0.66 -0.55 8.29 7.64 1dgeA1 TYR 71 HA 0.02 0.12 1.19 -0.75 4.56 5.13 1dgeA1 TYR 71 HB2 0.02 0.14 0.07 -0.04 3.06 3.25 1dgeA1 TYR 71 HB3 0.02 0.05 0.04 -0.04 2.98 3.05 1dgeA1 TYR 71 HD2 0.02 0.22 0.04 -0.04 7.15 7.39 1dgeA1 TYR 71 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 1dgeA1 ALA 72 H 0.10 0.60 0.10 -0.55 8.40 8.66 1dgeA1 ALA 72 HA 0.09 0.01 0.47 -0.75 4.34 4.15 1dgeA1 ALA 72 HB3 0.05 0.01 0.15 -0.04 1.41 1.58 1dgeA1 GLY 73 H 0.01 0.30 -0.25 -0.55 8.43 7.94 1dgeA1 GLY 73 HA2 0.02 0.12 0.56 -0.51 4.01 4.19 1dgeA1 GLY 73 HA3 -0.00 -0.01 0.25 -0.51 4.01 3.74 1dgeA1 LYS 74 H -0.01 0.19 -0.54 -0.55 8.42 7.51 1dgeA1 LYS 74 HA -0.03 0.13 0.86 -0.75 4.32 4.53 1dgeA1 LYS 74 HB2 -0.16 0.16 0.12 -0.04 1.87 1.94 1dgeA1 LYS 74 HB3 -0.17 -0.10 0.32 -0.04 1.79 1.80 1dgeA1 LYS 74 HG2 -0.07 -0.06 -0.14 -0.04 1.46 1.14 1dgeA1 LYS 74 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.32 1dgeA1 LYS 74 HD2 -0.36 0.09 0.04 -0.04 1.69 1.42 1dgeA1 LYS 74 HD3 -0.70 -0.04 -0.00 -0.04 1.68 0.89 1dgeA1 LYS 74 HE2 -0.18 -0.02 -0.01 -0.04 2.99 2.74 1dgeA1 LYS 74 HE3 -0.12 -0.07 -0.02 -0.04 2.99 2.74 1dgeA1 LEU 75 H 0.09 0.42 0.18 -0.55 8.37 8.51 1dgeA1 LEU 75 HA 0.08 0.11 0.81 -0.75 4.35 4.59 1dgeA1 LEU 75 HB2 0.23 -0.03 0.07 -0.04 1.64 1.87 1dgeA1 LEU 75 HB3 0.17 -0.09 -0.02 -0.04 1.64 1.67 1dgeA1 LEU 75 HG 0.07 0.13 -0.05 -0.04 1.64 1.74 1dgeA1 LEU 75 HD13 0.12 -0.03 -0.01 -0.04 0.93 0.97 1dgeA1 LEU 75 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1dgeA1 ASP 76 H 0.09 0.14 0.07 -0.55 8.40 8.15 1dgeA1 ASP 76 HA 0.12 0.27 1.29 -0.75 4.63 5.55 1dgeA1 ASP 76 HB2 0.11 -0.03 0.05 -0.04 2.71 2.80 1dgeA1 ASP 76 HB3 0.09 0.21 0.01 -0.04 2.70 2.97 1dgeA1 HIS 77 H 0.17 0.24 0.21 -0.55 8.41 8.49 1dgeA1 HIS 77 HA 0.07 0.13 0.92 -0.75 4.63 4.99 1dgeA1 HIS 77 HB2 0.12 0.04 -0.04 -0.04 3.26 3.33 1dgeA1 HIS 77 HB3 0.07 -0.04 0.06 -0.04 3.20 3.25 1dgeA1 HIS 77 HD2 0.05 -0.05 -0.16 -0.04 6.97 6.77 1dgeA1 HIS 77 HE1 -0.18 0.05 0.01 -0.04 7.75 7.59 1dgeA1 LEU 78 H -0.32 0.28 0.18 -0.55 8.37 7.97 1dgeA1 LEU 78 HA -0.10 0.21 1.16 -0.75 4.35 4.87 1dgeA1 LEU 78 HB2 -0.08 0.17 -0.02 -0.04 1.64 1.67 1dgeA1 LEU 78 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.66 1dgeA1 LEU 78 HG -0.00 -0.13 -0.36 -0.04 1.64 1.10 1dgeA1 LEU 78 HD13 0.01 0.01 -0.14 -0.04 0.93 0.76 1dgeA1 LEU 78 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 1dgeA1 PHE 79 H 0.12 0.10 0.19 -0.55 8.34 8.20 1dgeA1 PHE 79 HA -0.09 0.07 0.49 -0.75 4.62 4.34 1dgeA1 PHE 79 HB2 -0.01 0.06 0.17 -0.04 3.15 3.33 1dgeA1 PHE 79 HB3 -0.03 -0.02 0.21 -0.04 3.06 3.19 1dgeA1 PHE 79 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 1dgeA1 PHE 79 HE2 0.07 0.05 -0.01 -0.04 7.38 7.44 1dgeA1 PHE 79 HZ 0.07 0.05 -0.02 -0.04 7.32 7.39 1dgeA1 SER 80 H -0.58 0.12 0.23 -0.55 8.46 7.69 1dgeA1 SER 80 HA -0.40 0.27 0.41 -0.75 4.49 4.02 1dgeA1 SER 80 HB2 -1.04 -0.07 0.18 -0.04 3.95 2.98 1dgeA1 SER 80 HB3 -0.79 -0.05 0.21 -0.04 3.93 3.27 1dgeA1 GLY 81 H -0.86 -0.02 -0.59 -0.55 8.43 6.41 1dgeA1 GLY 81 HA2 -0.13 0.23 0.90 -0.51 4.01 4.50 1dgeA1 GLY 81 HA3 -0.05 -0.05 0.25 -0.51 4.01 3.65 1dgeA1 MET 82 H -0.04 0.54 0.07 -0.55 8.47 8.49 1dgeA1 MET 82 HA 0.06 0.08 0.77 -0.75 4.52 4.67 1dgeA1 MET 82 HB2 0.07 0.07 0.17 -0.04 2.15 2.42 1dgeA1 MET 82 HB3 0.06 0.04 0.05 -0.04 2.03 2.13 1dgeA1 MET 82 HG2 0.14 0.04 -0.00 -0.04 2.63 2.78 1dgeA1 MET 82 HG3 0.40 -0.10 0.02 -0.04 2.56 2.83 1dgeA1 MET 82 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 1dgeA1 LEU 83 H 0.02 0.12 0.19 -0.55 8.37 8.15 1dgeA1 LEU 83 HA -0.02 0.23 0.91 -0.75 4.35 4.71 1dgeA1 LEU 83 HB2 0.00 -0.00 0.08 -0.04 1.64 1.68 1dgeA1 LEU 83 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1dgeA1 LEU 83 HG -0.01 0.09 -0.19 -0.04 1.64 1.48 1dgeA1 LEU 83 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1dgeA1 LEU 83 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1dgeA1 SER 84 H -0.00 0.20 0.20 -0.55 8.46 8.31 1dgeA1 SER 84 HA 0.02 0.22 0.75 -0.75 4.49 4.72 1dgeA1 SER 84 HB2 0.04 -0.02 0.11 -0.04 3.95 4.03 1dgeA1 SER 84 HB3 0.02 0.14 -0.24 -0.04 3.93 3.82 1dgeA1 ARG 85 H 0.04 0.22 0.13 -0.55 8.46 8.29 1dgeA1 ARG 85 HA 0.02 0.08 0.48 -0.75 4.34 4.16 1dgeA1 ARG 85 HB2 0.06 0.06 0.11 -0.04 1.90 2.09 1dgeA1 ARG 85 HB3 0.03 0.01 -0.00 -0.04 1.80 1.81 1dgeA1 ARG 85 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 1dgeA1 ARG 85 HG3 0.03 -0.01 0.07 -0.04 1.67 1.72 1dgeA1 ARG 85 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1dgeA1 ARG 85 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1dgeA1 PRO 86 HA -0.03 0.09 0.35 -0.51 4.44 4.35 1dgeA1 PRO 86 HB2 -0.12 0.07 -0.11 -0.04 2.28 2.09 1dgeA1 PRO 86 HB3 -0.20 0.06 0.01 -0.04 2.02 1.85 1dgeA1 PRO 86 HG2 -0.06 0.07 0.01 -0.04 2.03 2.01 1dgeA1 PRO 86 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1dgeA1 PRO 86 HD2 0.02 0.04 -0.11 -0.04 3.68 3.59 1dgeA1 PRO 86 HD3 0.08 0.10 0.13 -0.04 3.65 3.91 1dgeA1 VAL 87 H -0.02 0.15 -0.48 -0.55 8.24 7.35 1dgeA1 VAL 87 HA -0.03 0.03 0.36 -0.75 4.13 3.74 1dgeA1 VAL 87 HB -0.02 0.07 0.10 -0.04 2.12 2.23 1dgeA1 VAL 87 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1dgeA1 VAL 87 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.71 1dgeA1 VAL 88 H -0.01 0.42 0.03 -0.55 8.24 8.13 1dgeA1 VAL 88 HA -0.01 0.04 0.46 -0.75 4.13 3.87 1dgeA1 VAL 88 HB 0.00 0.04 0.10 -0.04 2.12 2.22 1dgeA1 VAL 88 HG13 -0.00 0.00 -0.03 -0.04 0.97 0.89 1dgeA1 VAL 88 HG23 -0.01 0.01 0.03 -0.04 0.95 0.95 1dgeA1 ASP 89 H -0.00 0.69 -0.12 -0.55 8.40 8.42 1dgeA1 ASP 89 HA 0.00 0.05 0.41 -0.75 4.63 4.34 1dgeA1 ASP 89 HB2 -0.00 0.05 0.05 -0.04 2.71 2.76 1dgeA1 ASP 89 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 1dgeA1 LEU 90 H -0.02 0.55 -0.19 -0.55 8.37 8.18 1dgeA1 LEU 90 HA -0.01 0.01 0.42 -0.75 4.35 4.02 1dgeA1 LEU 90 HB2 -0.03 0.17 0.13 -0.04 1.64 1.87 1dgeA1 LEU 90 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1dgeA1 LEU 90 HG -0.02 0.03 -0.09 -0.04 1.64 1.52 1dgeA1 LEU 90 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1dgeA1 LEU 90 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1dgeA1 ALA 91 H -0.01 0.65 -0.07 -0.55 8.40 8.43 1dgeA1 ALA 91 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1dgeA1 ALA 91 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1dgeA1 THR 92 H -0.00 0.49 -0.28 -0.55 8.28 7.94 1dgeA1 THR 92 HA -0.00 0.06 0.49 -0.75 4.39 4.18 1dgeA1 THR 92 HB 0.00 0.06 0.16 -0.04 4.32 4.50 1dgeA1 THR 92 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.14 1dgeA1 ARG 93 H 0.00 0.68 -0.01 -0.55 8.46 8.58 1dgeA1 ARG 93 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1dgeA1 ARG 93 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 1dgeA1 ARG 93 HB3 0.01 0.07 0.15 -0.04 1.80 1.99 1dgeA1 ARG 93 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 1dgeA1 ARG 93 HG3 0.03 -0.04 -0.26 -0.04 1.67 1.36 1dgeA1 ARG 93 HD2 0.02 -0.02 0.03 -0.04 3.22 3.20 1dgeA1 ARG 93 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1dgeA1 LEU 94 H 0.01 0.62 -0.28 -0.55 8.37 8.18 1dgeA1 LEU 94 HA 0.07 -0.05 0.31 -0.75 4.35 3.93 1dgeA1 LEU 94 HB2 0.00 0.18 0.04 -0.04 1.64 1.82 1dgeA1 LEU 94 HB3 -0.01 -0.07 -0.15 -0.04 1.64 1.36 1dgeA1 LEU 94 HG 0.03 0.06 -0.06 -0.04 1.64 1.63 1dgeA1 LEU 94 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 1dgeA1 LEU 94 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 1dgeA1 ALA 95 H 0.00 0.34 -0.36 -0.55 8.40 7.84 1dgeA1 ALA 95 HA -0.02 0.03 0.38 -0.75 4.34 3.98 1dgeA1 ALA 95 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 1dgeA1 ASN 96 H 0.02 0.43 -0.06 -0.55 8.53 8.37 1dgeA1 ASN 96 HA 0.02 0.12 0.49 -0.75 4.76 4.63 1dgeA1 ASN 96 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 1dgeA1 ASN 96 HB3 0.02 -0.06 0.07 -0.04 2.79 2.78 1dgeA1 ASN 96 HD21 0.01 -0.08 -0.09 -0.04 7.03 6.83 1dgeA1 ASN 96 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.63 1dgeA1 ILE 97 H 0.06 0.40 -0.13 -0.55 8.25 8.04 1dgeA1 ILE 97 HA 0.07 0.15 0.84 -0.75 4.18 4.49 1dgeA1 ILE 97 HB 0.09 -0.14 0.06 -0.04 1.89 1.85 1dgeA1 ILE 97 HG12 0.09 0.38 0.07 -0.04 1.49 2.00 1dgeA1 ILE 97 HG13 0.24 0.05 -0.06 -0.04 1.21 1.41 1dgeA1 ILE 97 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.88 1dgeA1 ILE 97 HD13 0.09 -0.06 -0.08 -0.04 0.88 0.79 1dgeA1 THR 98 H 0.08 0.46 -0.17 -0.55 8.28 8.09 1dgeA1 THR 98 HA 0.22 -0.09 0.56 -0.75 4.39 4.33 1dgeA1 THR 98 HB -0.19 -0.08 0.04 -0.04 4.32 4.06 1dgeA1 THR 98 HG23 -0.51 -0.07 -0.04 -0.04 1.22 0.57 1dgeA1 PRO 99 HA 0.03 0.13 0.32 -0.51 4.44 4.42 1dgeA1 PRO 99 HB2 -0.01 0.11 -0.15 -0.04 2.28 2.19 1dgeA1 PRO 99 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1dgeA1 PRO 99 HG2 -0.03 -0.02 -0.05 -0.04 2.03 1.89 1dgeA1 PRO 99 HG3 0.04 -0.02 -0.07 -0.04 2.03 1.93 1dgeA1 PRO 99 HD2 -0.09 -0.03 0.15 -0.04 3.68 3.67 1dgeA1 PRO 99 HD3 0.15 0.10 0.09 -0.04 3.65 3.95 1dgeA1 PRO 100 HA -0.01 0.10 0.45 -0.51 4.44 4.48 1dgeA1 PRO 100 HB2 -0.01 0.00 -0.00 -0.04 2.28 2.23 1dgeA1 PRO 100 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1dgeA1 PRO 100 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1dgeA1 PRO 100 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1dgeA1 PRO 100 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1dgeA1 PRO 100 HD3 0.02 0.20 0.16 -0.04 3.65 3.98 1dgeA1 GLY 101 H -0.02 0.18 0.07 -0.55 8.43 8.12 1dgeA1 GLY 101 HA2 -0.02 -0.09 0.33 -0.51 4.01 3.72 1dgeA1 GLY 101 HA3 -0.02 0.32 0.99 -0.51 4.01 4.79 1dgeA1 LEU 102 H -0.03 0.65 -0.17 -0.55 8.37 8.27 1dgeA1 LEU 102 HA -0.06 -0.01 0.41 -0.75 4.35 3.94 1dgeA1 LEU 102 HB2 -0.08 0.24 -0.03 -0.04 1.64 1.73 1dgeA1 LEU 102 HB3 -0.10 -0.10 -0.17 -0.04 1.64 1.23 1dgeA1 LEU 102 HG -0.06 0.01 -0.47 -0.04 1.64 1.08 1dgeA1 LEU 102 HD13 -0.14 -0.03 -0.13 -0.04 0.93 0.59 1dgeA1 LEU 102 HD23 -0.08 0.04 -0.32 -0.04 0.89 0.49 1dgeA1 ASP 103 H -0.05 0.64 0.18 -0.55 8.40 8.63 1dgeA1 ASP 103 HA -0.03 0.30 1.11 -0.75 4.63 5.26 1dgeA1 ASP 103 HB2 -0.03 -0.11 0.10 -0.04 2.71 2.63 1dgeA1 ASP 103 HB3 -0.02 0.02 0.02 -0.04 2.70 2.67 1dgeA1 ARG 104 H -0.05 0.65 0.31 -0.55 8.46 8.82 1dgeA1 ARG 104 HA -0.03 0.21 1.01 -0.75 4.34 4.78 1dgeA1 ARG 104 HB2 -0.05 -0.04 -0.03 -0.04 1.90 1.75 1dgeA1 ARG 104 HB3 -0.03 0.07 0.03 -0.04 1.80 1.82 1dgeA1 ARG 104 HG2 -0.03 -0.31 -0.50 -0.04 1.67 0.79 1dgeA1 ARG 104 HG3 -0.04 -0.03 -0.22 -0.04 1.67 1.33 1dgeA1 ARG 104 HD2 -0.03 0.07 -0.07 -0.04 3.22 3.15 1dgeA1 ARG 104 HD3 -0.03 0.03 -0.16 -0.04 3.22 3.02 1dgeA1 ALA 105 H -0.03 0.18 0.18 -0.55 8.40 8.18 1dgeA1 ALA 105 HA -0.04 0.48 1.17 -0.75 4.34 5.20 1dgeA1 ALA 105 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.29 1dgeA1 LEU 106 H -0.03 0.35 0.32 -0.55 8.37 8.47 1dgeA1 LEU 106 HA 0.00 0.14 0.77 -0.75 4.35 4.51 1dgeA1 LEU 106 HB2 0.02 0.09 -0.10 -0.04 1.64 1.61 1dgeA1 LEU 106 HB3 -0.02 -0.09 0.15 -0.04 1.64 1.64 1dgeA1 LEU 106 HG 0.03 -0.03 -0.24 -0.04 1.64 1.36 1dgeA1 LEU 106 HD13 0.08 0.02 0.05 -0.04 0.93 1.03 1dgeA1 LEU 106 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 1dgeA1 LEU 107 H -0.00 0.20 0.16 -0.55 8.37 8.18 1dgeA1 LEU 107 HA 0.00 0.22 0.94 -0.75 4.35 4.76 1dgeA1 LEU 107 HB2 -0.01 -0.15 0.26 -0.04 1.64 1.70 1dgeA1 LEU 107 HB3 -0.00 0.08 0.12 -0.04 1.64 1.79 1dgeA1 LEU 107 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1dgeA1 LEU 107 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1dgeA1 LEU 107 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.67 1dgeA1 LEU 108 H 0.02 1.11 0.40 -0.55 8.37 9.35 1dgeA1 LEU 108 HA 0.07 0.14 0.62 -0.75 4.35 4.42 1dgeA1 LEU 108 HB2 0.03 0.01 -0.23 -0.04 1.64 1.41 1dgeA1 LEU 108 HB3 0.10 -0.28 0.04 -0.04 1.64 1.47 1dgeA1 LEU 108 HG 0.03 -0.02 -0.73 -0.04 1.64 0.88 1dgeA1 LEU 108 HD13 -0.09 -0.00 -0.23 -0.04 0.93 0.56 1dgeA1 LEU 108 HD23 0.23 0.04 -0.06 -0.04 0.89 1.06 1dgeA1 SER 109 H 0.08 0.01 0.04 -0.55 8.46 8.05 1dgeA1 SER 109 HA 0.03 0.34 0.82 -0.75 4.49 4.92 1dgeA1 SER 109 HB2 0.05 -0.09 0.02 -0.04 3.95 3.90 1dgeA1 SER 109 HB3 0.00 0.12 -0.01 -0.04 3.93 4.00 1dgeA1 THR 110 H 0.06 0.01 0.07 -0.55 8.28 7.88 1dgeA1 THR 110 HA 0.04 0.55 1.30 -0.75 4.39 5.53 1dgeA1 THR 110 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1dgeA1 THR 110 HG23 0.04 0.06 -0.18 -0.04 1.22 1.09 1dgeA1 GLY 111 H 0.06 0.26 0.16 -0.55 8.43 8.36 1dgeA1 GLY 111 HA2 0.05 0.14 0.38 -0.51 4.01 4.07 1dgeA1 GLY 111 HA3 0.08 0.11 0.32 -0.51 4.01 4.01 1dgeA1 ALA 112 H 0.04 0.10 -0.03 -0.55 8.40 7.97 1dgeA1 ALA 112 HA -0.01 0.36 0.61 -0.75 4.34 4.55 1dgeA1 ALA 112 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 1dgeA1 GLU 113 H 0.05 0.02 -0.42 -0.55 8.60 7.70 1dgeA1 GLU 113 HA 0.14 0.11 0.42 -0.75 4.29 4.20 1dgeA1 GLU 113 HB2 0.11 0.00 0.06 -0.04 2.09 2.22 1dgeA1 GLU 113 HB3 0.08 0.03 0.11 -0.04 1.99 2.17 1dgeA1 GLU 113 HG2 0.24 0.07 -0.19 -0.04 2.34 2.42 1dgeA1 GLU 113 HG3 0.40 0.08 0.00 -0.04 2.34 2.79 1dgeA1 SER 114 H 0.01 0.47 -0.18 -0.55 8.46 8.22 1dgeA1 SER 114 HA -0.12 0.05 0.32 -0.75 4.49 3.98 1dgeA1 SER 114 HB2 -0.04 0.09 -0.03 -0.04 3.95 3.92 1dgeA1 SER 114 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 1dgeA1 ASN 115 H -0.02 0.51 -0.09 -0.55 8.53 8.39 1dgeA1 ASN 115 HA -0.07 0.01 0.26 -0.75 4.76 4.21 1dgeA1 ASN 115 HB2 -0.04 0.08 0.08 -0.04 2.88 2.96 1dgeA1 ASN 115 HB3 -0.09 -0.00 -0.01 -0.04 2.79 2.65 1dgeA1 ASN 115 HD21 0.14 -0.12 0.05 -0.04 7.03 7.06 1dgeA1 ASN 115 HD22 0.04 0.38 0.15 -0.04 7.74 8.27 1dgeA1 GLU 116 H -0.04 0.36 -0.52 -0.55 8.60 7.86 1dgeA1 GLU 116 HA -0.01 0.03 0.39 -0.75 4.29 3.94 1dgeA1 GLU 116 HB2 0.18 0.08 0.09 -0.04 2.09 2.40 1dgeA1 GLU 116 HB3 0.15 0.01 -0.01 -0.04 1.99 2.09 1dgeA1 GLU 116 HG2 0.01 0.11 0.03 -0.04 2.34 2.44 1dgeA1 GLU 116 HG3 0.08 -0.06 -0.05 -0.04 2.34 2.28 1dgeA1 ALA 117 H -0.37 0.53 -0.05 -0.55 8.40 7.97 1dgeA1 ALA 117 HA -0.50 0.05 0.34 -0.75 4.34 3.47 1dgeA1 ALA 117 HB3 -0.96 0.01 0.04 -0.04 1.41 0.46 1dgeA1 ALA 118 H -0.14 0.43 -0.42 -0.55 8.40 7.71 1dgeA1 ALA 118 HA -0.10 0.03 0.39 -0.75 4.34 3.91 1dgeA1 ALA 118 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 1dgeA1 ILE 119 H -0.06 0.65 -0.04 -0.55 8.25 8.26 1dgeA1 ILE 119 HA -0.03 0.00 0.29 -0.75 4.18 3.69 1dgeA1 ILE 119 HB -0.02 0.01 0.06 -0.04 1.89 1.90 1dgeA1 ILE 119 HG12 -0.07 -0.02 -0.09 -0.04 1.49 1.27 1dgeA1 ILE 119 HG13 -0.08 0.00 0.01 -0.04 1.21 1.10 1dgeA1 ILE 119 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1dgeA1 ILE 119 HD13 -0.09 -0.02 -0.20 -0.04 0.88 0.53 1dgeA1 ARG 120 H 0.05 0.58 -0.33 -0.55 8.46 8.19 1dgeA1 ARG 120 HA 0.09 0.13 0.67 -0.75 4.34 4.47 1dgeA1 ARG 120 HB2 0.12 -0.03 0.04 -0.04 1.90 1.99 1dgeA1 ARG 120 HB3 0.17 0.08 0.06 -0.04 1.80 2.07 1dgeA1 ARG 120 HG2 0.36 0.02 -0.28 -0.04 1.67 1.72 1dgeA1 ARG 120 HG3 0.15 0.01 -0.02 -0.04 1.67 1.77 1dgeA1 ARG 120 HD2 0.35 -0.10 -0.02 -0.04 3.22 3.42 1dgeA1 ARG 120 HD3 0.08 0.16 0.04 -0.04 3.22 3.46 1dgeA1 MET 121 H 0.09 0.43 -0.15 -0.55 8.47 8.29 1dgeA1 MET 121 HA 0.03 0.02 0.42 -0.75 4.52 4.24 1dgeA1 MET 121 HB2 -0.54 0.00 0.09 -0.04 2.15 1.66 1dgeA1 MET 121 HB3 -0.15 0.11 0.15 -0.04 2.03 2.10 1dgeA1 MET 121 HG2 -0.17 0.01 -0.26 -0.04 2.63 2.17 1dgeA1 MET 121 HG3 -0.36 -0.02 0.01 -0.04 2.56 2.15 1dgeA1 MET 121 HE3 -0.79 -0.01 -0.08 -0.04 2.10 1.18 1dgeA1 ALA 122 H -0.02 0.49 -0.17 -0.55 8.40 8.16 1dgeA1 ALA 122 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1dgeA1 ALA 122 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1dgeA1 LYS 123 H 0.04 0.38 -0.32 -0.55 8.42 7.97 1dgeA1 LYS 123 HA 0.04 0.09 0.43 -0.75 4.32 4.12 1dgeA1 LYS 123 HB2 0.07 -0.03 0.06 -0.04 1.87 1.93 1dgeA1 LYS 123 HB3 0.09 0.20 0.17 -0.04 1.79 2.20 1dgeA1 LYS 123 HG2 0.04 -0.12 -0.03 -0.04 1.46 1.31 1dgeA1 LYS 123 HG3 0.05 0.06 0.06 -0.04 1.46 1.59 1dgeA1 LYS 123 HD2 0.13 0.02 0.11 -0.04 1.69 1.90 1dgeA1 LYS 123 HD3 0.10 -0.05 0.02 -0.04 1.68 1.72 1dgeA1 LYS 123 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 1dgeA1 LYS 123 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 1dgeA1 LEU 124 H 0.07 0.38 -0.27 -0.55 8.37 8.01 1dgeA1 LEU 124 HA 0.06 0.04 0.41 -0.75 4.35 4.11 1dgeA1 LEU 124 HB2 0.15 0.01 0.10 -0.04 1.64 1.85 1dgeA1 LEU 124 HB3 0.09 -0.06 0.21 -0.04 1.64 1.84 1dgeA1 LEU 124 HG 0.06 0.04 -0.25 -0.04 1.64 1.46 1dgeA1 LEU 124 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 1dgeA1 LEU 124 HD23 0.18 -0.05 -0.12 -0.04 0.89 0.86 1dgeA1 VAL 125 H 0.01 0.54 0.05 -0.55 8.24 8.29 1dgeA1 VAL 125 HA 0.01 -0.00 0.33 -0.75 4.13 3.71 1dgeA1 VAL 125 HB -0.02 0.13 0.19 -0.04 2.12 2.37 1dgeA1 VAL 125 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1dgeA1 VAL 125 HG23 -0.04 -0.06 0.01 -0.04 0.95 0.82 1dgeA1 THR 126 H 0.01 0.49 -0.18 -0.55 8.28 8.05 1dgeA1 THR 126 HA 0.00 0.05 0.55 -0.75 4.39 4.24 1dgeA1 THR 126 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1dgeA1 THR 126 HG23 -0.00 0.00 0.14 -0.04 1.22 1.32 1dgeA1 GLY 127 H 0.03 0.46 -0.18 -0.55 8.43 8.19 1dgeA1 GLY 127 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 1dgeA1 GLY 127 HA3 0.03 0.05 0.60 -0.51 4.01 4.18 1dgeA1 LYS 128 H 0.03 0.08 -0.15 -0.55 8.42 7.83 1dgeA1 LYS 128 HA 0.07 0.17 0.87 -0.75 4.32 4.67 1dgeA1 LYS 128 HB2 -0.03 0.05 -0.39 -0.04 1.87 1.46 1dgeA1 LYS 128 HB3 -0.13 -0.19 -0.07 -0.04 1.79 1.37 1dgeA1 LYS 128 HG2 -0.01 0.04 -0.15 -0.04 1.46 1.30 1dgeA1 LYS 128 HG3 0.00 0.09 -0.61 -0.04 1.46 0.90 1dgeA1 LYS 128 HD2 -0.02 0.26 -0.12 -0.04 1.69 1.76 1dgeA1 LYS 128 HD3 -0.04 -0.19 0.00 -0.04 1.68 1.41 1dgeA1 LYS 128 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.98 1dgeA1 LYS 128 HE3 -0.00 0.10 -0.00 -0.04 2.99 3.04 1dgeA1 TYR 129 H -0.43 0.15 0.18 -0.55 8.29 7.64 1dgeA1 TYR 129 HA 0.01 0.17 0.84 -0.75 4.56 4.83 1dgeA1 TYR 129 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.10 1dgeA1 TYR 129 HB3 0.00 0.04 -0.18 -0.04 2.98 2.80 1dgeA1 TYR 129 HD2 -0.01 0.11 -0.18 -0.04 7.15 7.02 1dgeA1 TYR 129 HE2 -0.01 -0.04 -0.17 -0.04 6.85 6.59 1dgeA1 GLU 130 H -0.35 0.67 0.35 -0.55 8.60 8.73 1dgeA1 GLU 130 HA -0.03 0.25 0.90 -0.75 4.29 4.64 1dgeA1 GLU 130 HB2 -0.06 -0.08 0.03 -0.04 2.09 1.93 1dgeA1 GLU 130 HB3 0.20 0.09 0.01 -0.04 1.99 2.25 1dgeA1 GLU 130 HG2 -0.06 -0.01 0.09 -0.04 2.34 2.32 1dgeA1 GLU 130 HG3 -0.83 -0.02 0.02 -0.04 2.34 1.46 1dgeA1 ILE 131 H -0.01 0.52 0.31 -0.55 8.25 8.52 1dgeA1 ILE 131 HA -0.02 0.14 0.87 -0.75 4.18 4.42 1dgeA1 ILE 131 HB -0.04 0.01 -0.02 -0.04 1.89 1.80 1dgeA1 ILE 131 HG12 0.01 0.16 -0.30 -0.04 1.49 1.32 1dgeA1 ILE 131 HG13 -0.01 -0.05 -0.13 -0.04 1.21 0.97 1dgeA1 ILE 131 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.63 1dgeA1 ILE 131 HD13 -0.00 -0.00 -0.25 -0.04 0.88 0.58 1dgeA1 VAL 132 H -0.17 0.37 0.37 -0.55 8.24 8.26 1dgeA1 VAL 132 HA -0.13 0.44 0.93 -0.75 4.13 4.62 1dgeA1 VAL 132 HB -0.34 -0.06 0.05 -0.04 2.12 1.72 1dgeA1 VAL 132 HG13 -0.25 -0.01 -0.18 -0.04 0.97 0.49 1dgeA1 VAL 132 HG23 0.04 0.03 -0.23 -0.04 0.95 0.75 1dgeA1 GLY 133 H -0.37 0.44 0.39 -0.55 8.43 8.35 1dgeA1 GLY 133 HA2 -0.87 0.19 0.75 -0.51 4.01 3.56 1dgeA1 GLY 133 HA3 -0.18 0.11 0.42 -0.51 4.01 3.84 1dgeA1 PHE 134 H -0.02 0.07 0.23 -0.55 8.34 8.06 1dgeA1 PHE 134 HA -0.00 0.32 0.76 -0.75 4.62 4.94 1dgeA1 PHE 134 HB2 0.09 -0.12 0.08 -0.04 3.15 3.16 1dgeA1 PHE 134 HB3 0.05 -0.06 0.07 -0.04 3.06 3.07 1dgeA1 PHE 134 HD2 0.17 0.02 -0.12 -0.04 7.28 7.32 1dgeA1 PHE 134 HE2 0.31 0.04 -0.02 -0.04 7.38 7.67 1dgeA1 PHE 134 HZ 0.40 -0.00 -0.05 -0.04 7.32 7.62 1dgeA1 ALA 135 H 0.12 0.44 0.24 -0.55 8.40 8.67 1dgeA1 ALA 135 HA -0.24 0.18 0.39 -0.75 4.34 3.92 1dgeA1 ALA 135 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1dgeA1 GLN 136 H 0.16 -0.04 -0.48 -0.55 8.47 7.57 1dgeA1 GLN 136 HA 0.12 0.39 0.78 -0.75 4.36 4.90 1dgeA1 GLN 136 HB2 -0.01 -0.09 0.18 -0.04 2.15 2.19 1dgeA1 GLN 136 HB3 0.02 0.17 -0.02 -0.04 2.02 2.15 1dgeA1 GLN 136 HG2 0.01 -0.15 -0.04 -0.04 2.40 2.17 1dgeA1 GLN 136 HG3 -0.11 0.07 -0.03 -0.04 2.39 2.27 1dgeA1 GLN 136 HE21 -0.00 0.06 -0.07 -0.04 6.97 6.92 1dgeA1 GLN 136 HE22 -0.09 0.09 -0.05 -0.04 7.69 7.60 1dgeA1 SER 137 H 0.25 0.45 -0.24 -0.55 8.46 8.37 1dgeA1 SER 137 HA 0.09 0.02 0.56 -0.75 4.49 4.42 1dgeA1 SER 137 HB2 -0.19 -0.05 0.06 -0.04 3.95 3.73 1dgeA1 SER 137 HB3 0.30 -0.12 0.16 -0.04 3.93 4.23 1dgeA1 TRP 138 H -0.20 0.22 0.13 -0.55 7.97 7.57 1dgeA1 TRP 138 HA -0.11 0.13 0.69 -0.75 4.62 4.58 1dgeA1 TRP 138 HB2 -0.06 0.08 -0.02 -0.04 3.23 3.18 1dgeA1 TRP 138 HB3 -0.09 -0.09 0.14 -0.04 3.23 3.15 1dgeA1 TRP 138 HD1 -0.02 -0.04 -0.20 -0.04 7.22 6.93 1dgeA1 TRP 138 HE1 0.01 -0.03 -0.13 -0.04 10.20 10.01 1dgeA1 TRP 138 HE3 -0.03 0.02 -0.01 -0.04 7.59 7.53 1dgeA1 TRP 138 HZ2 0.02 -0.02 -0.09 -0.04 7.44 7.30 1dgeA1 TRP 138 HZ3 -0.01 0.04 -0.15 -0.04 7.13 6.97 1dgeA1 TRP 138 HH2 0.01 0.08 -0.10 -0.04 7.19 7.13 1dgeA1 HIS 139 H -0.60 0.24 0.07 -0.55 8.41 7.58 1dgeA1 HIS 139 HA -0.11 0.16 0.92 -0.75 4.63 4.85 1dgeA1 HIS 139 HB2 -0.17 0.26 -0.05 -0.04 3.26 3.27 1dgeA1 HIS 139 HB3 -0.10 -0.08 0.11 -0.04 3.20 3.09 1dgeA1 HIS 139 HD2 -0.02 0.33 -0.36 -0.04 6.97 6.88 1dgeA1 HIS 139 HE1 0.11 -0.11 -0.21 -0.04 7.75 7.49 1dgeA1 GLY 140 H -1.31 0.08 -0.01 -0.55 8.43 6.64 1dgeA1 GLY 140 HA2 -0.36 -0.03 0.26 -0.51 4.01 3.37 1dgeA1 GLY 140 HA3 -0.22 0.13 0.87 -0.51 4.01 4.28 1dgeA1 MET 141 H -0.12 0.01 0.12 -0.55 8.47 7.93 1dgeA1 MET 141 HA -0.20 0.28 0.62 -0.75 4.52 4.46 1dgeA1 MET 141 HB2 0.01 -0.10 0.06 -0.04 2.15 2.08 1dgeA1 MET 141 HB3 0.00 0.11 0.00 -0.04 2.03 2.11 1dgeA1 MET 141 HG2 0.10 -0.17 -0.06 -0.04 2.63 2.46 1dgeA1 MET 141 HG3 0.16 0.04 -0.00 -0.04 2.56 2.71 1dgeA1 MET 141 HE3 -0.18 0.00 -0.12 -0.04 2.10 1.76 1dgeA1 THR 142 H -0.06 -0.14 -0.03 -0.55 8.28 7.51 1dgeA1 THR 142 HA -0.03 0.19 0.38 -0.75 4.39 4.18 1dgeA1 THR 142 HB 0.00 0.05 0.03 -0.04 4.32 4.37 1dgeA1 THR 142 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.17 1dgeA1 GLY 143 H -0.02 0.15 0.11 -0.55 8.43 8.12 1dgeA1 GLY 143 HA2 -0.04 0.18 0.29 -0.51 4.01 3.94 1dgeA1 GLY 143 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1dgeA1 ALA 144 H -0.02 0.09 -0.00 -0.55 8.40 7.92 1dgeA1 ALA 144 HA -0.05 0.16 0.57 -0.75 4.34 4.27 1dgeA1 ALA 144 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1dgeA1 ALA 145 H -0.05 0.07 -0.25 -0.55 8.40 7.61 1dgeA1 ALA 145 HA -0.08 0.03 0.21 -0.75 4.34 3.75 1dgeA1 ALA 145 HB3 -0.09 0.05 -0.22 -0.04 1.41 1.10 1dgeA1 ALA 146 H -0.12 0.62 -0.52 -0.55 8.40 7.83 1dgeA1 ALA 146 HA -0.27 0.04 0.43 -0.75 4.34 3.79 1dgeA1 ALA 146 HB3 -0.15 -0.00 -0.13 -0.04 1.41 1.09 1dgeA1 SER 147 H -0.12 0.22 -0.42 -0.55 8.46 7.59 1dgeA1 SER 147 HA -0.19 0.18 0.61 -0.75 4.49 4.33 1dgeA1 SER 147 HB2 -0.08 0.03 0.11 -0.04 3.95 3.97 1dgeA1 SER 147 HB3 -0.09 0.03 0.08 -0.04 3.93 3.91 1dgeA1 ALA 148 H -0.13 0.28 -0.35 -0.55 8.40 7.66 1dgeA1 ALA 148 HA 0.09 0.21 0.59 -0.75 4.34 4.47 1dgeA1 ALA 148 HB3 -0.03 -0.03 -0.05 -0.04 1.41 1.26 1dgeA1 THR 149 H -0.29 0.29 -0.52 -0.55 8.28 7.21 1dgeA1 THR 149 HA -0.04 -0.14 0.47 -0.75 4.39 3.94 1dgeA1 THR 149 HB -0.31 0.29 0.10 -0.04 4.32 4.37 1dgeA1 THR 149 HG23 -0.20 -0.02 -0.01 -0.04 1.22 0.95 1dgeA1 TYR 150 H 0.20 0.17 0.10 -0.55 8.29 8.20 1dgeA1 TYR 150 HA 0.03 0.35 1.02 -0.75 4.56 5.21 1dgeA1 TYR 150 HB2 0.06 -0.21 -0.27 -0.04 3.06 2.60 1dgeA1 TYR 150 HB3 0.05 0.06 0.11 -0.04 2.98 3.16 1dgeA1 TYR 150 HD2 0.03 -0.02 -0.24 -0.04 7.15 6.87 1dgeA1 TYR 150 HE2 -0.03 -0.06 -0.19 -0.04 6.85 6.54 1dgeA1 SER 151 H 0.19 0.49 0.13 -0.55 8.46 8.72 1dgeA1 SER 151 HA 0.12 0.17 0.57 -0.75 4.49 4.60 1dgeA1 SER 151 HB2 0.09 0.03 -0.11 -0.04 3.95 3.92 1dgeA1 SER 151 HB3 0.14 0.05 -0.32 -0.04 3.93 3.76 1dgeA1 ALA 152 H 0.20 0.11 -0.17 -0.55 8.40 8.00 1dgeA1 ALA 152 HA 0.10 0.17 0.51 -0.75 4.34 4.37 1dgeA1 ALA 152 HB3 0.20 -0.02 -0.06 -0.04 1.41 1.49 1dgeA1 GLY 153 H 0.10 0.14 0.10 -0.55 8.43 8.22 1dgeA1 GLY 153 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 1dgeA1 GLY 153 HA3 0.07 0.04 0.31 -0.51 4.01 3.91 1dgeA1 ARG 154 H 0.02 0.00 -0.41 -0.55 8.46 7.52 1dgeA1 ARG 154 HA -0.05 0.26 0.65 -0.75 4.34 4.45 1dgeA1 ARG 154 HB2 -0.03 0.10 -0.12 -0.04 1.90 1.81 1dgeA1 ARG 154 HB3 0.01 -0.07 -0.09 -0.04 1.80 1.61 1dgeA1 ARG 154 HG2 -0.01 -0.08 -0.03 -0.04 1.67 1.51 1dgeA1 ARG 154 HG3 -0.09 0.04 0.11 -0.04 1.67 1.68 1dgeA1 ARG 154 HD2 -0.28 0.24 0.04 -0.04 3.22 3.18 1dgeA1 ARG 154 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.14 1dgeA1 LYS 155 H 0.01 -0.01 -0.13 -0.55 8.42 7.73 1dgeA1 LYS 155 HA 0.00 0.24 0.90 -0.75 4.32 4.70 1dgeA1 LYS 155 HB2 0.01 -0.00 -0.03 -0.04 1.87 1.80 1dgeA1 LYS 155 HB3 0.01 -0.02 0.07 -0.04 1.79 1.82 1dgeA1 LYS 155 HG2 0.02 0.09 -0.26 -0.04 1.46 1.27 1dgeA1 LYS 155 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 1dgeA1 LYS 155 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1dgeA1 LYS 155 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1dgeA1 LYS 155 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1dgeA1 LYS 155 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 1dgeA1 GLY 156 H 0.00 0.16 0.11 -0.55 8.43 8.16 1dgeA1 GLY 156 HA2 0.00 0.00 0.35 -0.51 4.01 3.86 1dgeA1 GLY 156 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 1dgeA1 VAL 157 H -0.01 0.21 -0.60 -0.55 8.24 7.29 1dgeA1 VAL 157 HA -0.00 0.19 0.91 -0.75 4.13 4.47 1dgeA1 VAL 157 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1dgeA1 VAL 157 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 1dgeA1 VAL 157 HG23 -0.02 0.05 -0.20 -0.04 0.95 0.73 1dgeA1 GLY 158 H -0.01 -0.04 -0.30 -0.55 8.43 7.54 1dgeA1 GLY 158 HA2 -0.01 -0.04 0.26 -0.51 4.01 3.71 1dgeA1 GLY 158 HA3 -0.02 0.20 0.64 -0.51 4.01 4.32 1dgeA1 PRO 159 HA -0.02 0.07 0.56 -0.51 4.44 4.54 1dgeA1 PRO 159 HB2 -0.03 0.14 -0.06 -0.04 2.28 2.29 1dgeA1 PRO 159 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1dgeA1 PRO 159 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 1dgeA1 PRO 159 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 1dgeA1 PRO 159 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 1dgeA1 PRO 159 HD3 -0.02 0.03 0.14 -0.04 3.65 3.77 1dgeA1 ALA 160 H -0.04 0.06 0.14 -0.55 8.40 8.01 1dgeA1 ALA 160 HA -0.06 0.13 0.54 -0.75 4.34 4.19 1dgeA1 ALA 160 HB3 -0.07 0.01 0.12 -0.04 1.41 1.42 1dgeA1 ALA 161 H -0.07 0.07 0.11 -0.55 8.40 7.96 1dgeA1 ALA 161 HA -0.05 0.02 0.39 -0.75 4.34 3.94 1dgeA1 ALA 161 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 1dgeA1 VAL 162 H -0.07 0.06 0.15 -0.55 8.24 7.83 1dgeA1 VAL 162 HA -0.06 0.05 0.49 -0.75 4.13 3.86 1dgeA1 VAL 162 HB -0.18 0.02 0.01 -0.04 2.12 1.92 1dgeA1 VAL 162 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.90 1dgeA1 VAL 162 HG23 -0.10 0.00 0.09 -0.04 0.95 0.89 1dgeA1 GLY 163 H -0.10 0.13 0.18 -0.55 8.43 8.09 1dgeA1 GLY 163 HA2 -0.18 -0.01 0.28 -0.51 4.01 3.59 1dgeA1 GLY 163 HA3 0.14 0.14 0.64 -0.51 4.01 4.42 1dgeA1 SER 164 H -0.29 0.13 0.03 -0.55 8.46 7.78 1dgeA1 SER 164 HA -0.17 0.19 0.81 -0.75 4.49 4.56 1dgeA1 SER 164 HB2 -0.12 -0.07 0.13 -0.04 3.95 3.84 1dgeA1 SER 164 HB3 -0.01 0.14 -0.01 -0.04 3.93 4.01 1dgeA1 PHE 165 H -0.01 0.64 0.44 -0.55 8.34 8.85 1dgeA1 PHE 165 HA -0.02 0.17 0.89 -0.75 4.62 4.90 1dgeA1 PHE 165 HB2 -0.13 -0.04 -0.04 -0.04 3.15 2.89 1dgeA1 PHE 165 HB3 -0.12 -0.01 0.04 -0.04 3.06 2.94 1dgeA1 PHE 165 HD2 -0.06 0.03 -0.10 -0.04 7.28 7.11 1dgeA1 PHE 165 HE2 -0.04 -0.04 -0.12 -0.04 7.38 7.14 1dgeA1 PHE 165 HZ -0.01 0.02 -0.22 -0.04 7.32 7.07 1dgeA1 ALA 166 H 0.00 0.27 0.21 -0.55 8.40 8.33 1dgeA1 ALA 166 HA -0.33 0.18 0.93 -0.75 4.34 4.36 1dgeA1 ALA 166 HB3 -0.73 -0.00 -0.20 -0.04 1.41 0.44 1dgeA1 ILE 167 H -0.10 0.51 0.37 -0.55 8.25 8.48 1dgeA1 ILE 167 HA -0.01 0.21 0.86 -0.75 4.18 4.48 1dgeA1 ILE 167 HB 0.08 0.04 0.11 -0.04 1.89 2.09 1dgeA1 ILE 167 HG12 0.19 -0.03 -0.12 -0.04 1.49 1.49 1dgeA1 ILE 167 HG13 0.42 0.15 -0.23 -0.04 1.21 1.51 1dgeA1 ILE 167 HG23 -0.19 -0.00 -0.22 -0.04 0.93 0.48 1dgeA1 ILE 167 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.94 1dgeA1 PRO 168 HA 0.10 -0.02 0.62 -0.51 4.44 4.64 1dgeA1 PRO 168 HB2 0.12 0.08 -0.07 -0.04 2.28 2.38 1dgeA1 PRO 168 HB3 0.09 0.06 0.09 -0.04 2.02 2.23 1dgeA1 PRO 168 HG2 0.11 0.01 0.04 -0.04 2.03 2.15 1dgeA1 PRO 168 HG3 0.10 0.08 0.04 -0.04 2.03 2.22 1dgeA1 PRO 168 HD2 0.10 0.08 0.19 -0.04 3.68 4.01 1dgeA1 PRO 168 HD3 0.06 0.19 0.17 -0.04 3.65 4.02 1dgeA1 ALA 169 H 0.03 0.08 0.17 -0.55 8.40 8.14 1dgeA1 ALA 169 HA -0.43 0.12 0.53 -0.75 4.34 3.79 1dgeA1 ALA 169 HB3 -0.38 -0.01 0.02 -0.04 1.41 1.00 1dgeA1 PRO 170 HA 0.17 0.06 0.48 -0.51 4.44 4.64 1dgeA1 PRO 170 HB2 -0.26 0.01 0.01 -0.04 2.28 2.00 1dgeA1 PRO 170 HB3 -0.22 -0.01 0.08 -0.04 2.02 1.83 1dgeA1 PRO 170 HG2 -0.69 0.02 0.14 -0.04 2.03 1.47 1dgeA1 PRO 170 HG3 -1.93 0.02 0.06 -0.04 2.03 0.14 1dgeA1 PRO 170 HD2 -0.76 0.05 0.16 -0.04 3.68 3.09 1dgeA1 PRO 170 HD3 -0.58 0.17 0.16 -0.04 3.65 3.36 1dgeA1 PHE 171 H 0.30 0.18 0.07 -0.55 8.34 8.34 1dgeA1 PHE 171 HA -0.04 0.17 0.94 -0.75 4.62 4.94 1dgeA1 PHE 171 HB2 -0.05 0.04 -0.21 -0.04 3.15 2.88 1dgeA1 PHE 171 HB3 -0.07 0.10 0.01 -0.04 3.06 3.06 1dgeA1 PHE 171 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 1dgeA1 PHE 171 HE2 0.06 0.07 -0.01 -0.04 7.38 7.46 1dgeA1 PHE 171 HZ 0.24 0.06 -0.04 -0.04 7.32 7.55 1dgeA1 THR 172 H 0.21 0.19 0.07 -0.55 8.28 8.21 1dgeA1 THR 172 HA -0.06 0.07 0.46 -0.75 4.39 4.11 1dgeA1 THR 172 HB 0.10 0.04 0.05 -0.04 4.32 4.47 1dgeA1 THR 172 HG23 0.16 -0.00 0.03 -0.04 1.22 1.36 1dgeA1 TYR 173 H -0.28 0.01 -0.05 -0.55 8.29 7.42 1dgeA1 TYR 173 HA -0.27 0.07 0.39 -0.75 4.56 3.99 1dgeA1 TYR 173 HB2 -0.10 -0.05 0.09 -0.04 3.06 2.96 1dgeA1 TYR 173 HB3 -1.13 -0.01 0.04 -0.04 2.98 1.83 1dgeA1 TYR 173 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 1dgeA1 TYR 173 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1dgeA1 ARG 174 H -1.62 -0.02 -0.40 -0.55 8.46 5.87 1dgeA1 ARG 174 HA -0.52 0.27 0.96 -0.75 4.34 4.30 1dgeA1 ARG 174 HB2 -0.27 -0.10 0.14 -0.04 1.90 1.63 1dgeA1 ARG 174 HB3 -0.23 0.05 0.11 -0.04 1.80 1.69 1dgeA1 ARG 174 HG2 -0.44 0.11 -0.01 -0.04 1.67 1.30 1dgeA1 ARG 174 HG3 -0.75 -0.16 -0.29 -0.04 1.67 0.44 1dgeA1 ARG 174 HD2 0.29 -0.09 0.02 -0.04 3.22 3.40 1dgeA1 ARG 174 HD3 -0.01 0.22 0.13 -0.04 3.22 3.51 1dgeA1 PRO 175 HA -0.87 -0.01 0.45 -0.51 4.44 3.51 1dgeA1 PRO 175 HB2 -0.22 -0.02 -0.15 -0.04 2.28 1.85 1dgeA1 PRO 175 HB3 -0.62 -0.10 0.13 -0.04 2.02 1.40 1dgeA1 PRO 175 HG2 -0.17 -0.01 0.06 -0.04 2.03 1.87 1dgeA1 PRO 175 HG3 -0.19 0.04 0.11 -0.04 2.03 1.95 1dgeA1 PRO 175 HD2 -0.31 0.10 0.18 -0.04 3.68 3.61 1dgeA1 PRO 175 HD3 -0.38 0.48 -0.35 -0.04 3.65 3.37 1dgeA1 ARG 176 H -0.18 -0.15 0.25 -0.55 8.46 7.83 1dgeA1 ARG 176 HA -0.03 0.24 0.83 -0.75 4.34 4.62 1dgeA1 ARG 176 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1dgeA1 ARG 176 HB3 0.10 -0.05 -0.02 -0.04 1.80 1.79 1dgeA1 ARG 176 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 1dgeA1 ARG 176 HG3 -0.04 0.24 -0.23 -0.04 1.67 1.60 1dgeA1 ARG 176 HD2 0.03 0.05 -0.01 -0.04 3.22 3.24 1dgeA1 ARG 176 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.22 1dgeA1 PHE 177 H 0.40 -0.04 0.19 -0.55 8.34 8.33 1dgeA1 PHE 177 HA 0.02 0.26 1.00 -0.75 4.62 5.15 1dgeA1 PHE 177 HB2 0.16 0.03 0.04 -0.04 3.15 3.33 1dgeA1 PHE 177 HB3 0.24 -0.11 0.03 -0.04 3.06 3.18 1dgeA1 PHE 177 HD2 -0.06 -0.00 -0.12 -0.04 7.28 7.05 1dgeA1 PHE 177 HE2 -0.53 -0.01 -0.13 -0.04 7.38 6.67 1dgeA1 PHE 177 HZ -0.35 0.03 -0.04 -0.04 7.32 6.91 1dgeA1 GLU 178 H -0.65 0.25 0.10 -0.55 8.60 7.76 1dgeA1 GLU 178 HA -0.00 0.18 0.96 -0.75 4.29 4.68 1dgeA1 GLU 178 HB2 -0.09 0.07 -0.32 -0.04 2.09 1.71 1dgeA1 GLU 178 HB3 -0.19 -0.01 0.00 -0.04 1.99 1.75 1dgeA1 GLU 178 HG2 -0.07 -0.19 -0.54 -0.04 2.34 1.49 1dgeA1 GLU 178 HG3 -0.02 0.06 -0.48 -0.04 2.34 1.86 1dgeA1 ARG 179 H -0.03 0.88 0.20 -0.55 8.46 8.95 1dgeA1 ARG 179 HA -0.11 0.14 1.11 -0.75 4.34 4.72 1dgeA1 ARG 179 HB2 0.03 -0.11 0.01 -0.04 1.90 1.79 1dgeA1 ARG 179 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1dgeA1 ARG 179 HG2 -0.07 0.10 0.10 -0.04 1.67 1.77 1dgeA1 ARG 179 HG3 0.09 -0.04 -0.04 -0.04 1.67 1.64 1dgeA1 ARG 179 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1dgeA1 ARG 179 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1dgeA1 ASN 180 H -0.07 0.21 0.08 -0.55 8.53 8.20 1dgeA1 ASN 180 HA -0.04 0.03 0.35 -0.75 4.76 4.35 1dgeA1 ASN 180 HB2 -0.03 -0.02 0.02 -0.04 2.88 2.82 1dgeA1 ASN 180 HB3 -0.02 0.05 0.20 -0.04 2.79 2.97 1dgeA1 ASN 180 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1dgeA1 ASN 180 HD22 -0.04 -0.04 0.09 -0.04 7.74 7.70 1dgeA1 GLY 181 H -0.04 0.11 -0.21 -0.55 8.43 7.74 1dgeA1 GLY 181 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1dgeA1 GLY 181 HA3 -0.02 0.22 0.85 -0.51 4.01 4.55 1dgeA1 ALA 182 H -0.01 0.45 -0.43 -0.55 8.40 7.86 1dgeA1 ALA 182 HA 0.03 0.29 1.04 -0.75 4.34 4.95 1dgeA1 ALA 182 HB3 0.02 0.01 -0.04 -0.04 1.41 1.35 1dgeA1 TYR 183 H 0.15 0.19 0.14 -0.55 8.29 8.23 1dgeA1 TYR 183 HA 0.04 0.26 0.60 -0.75 4.56 4.70 1dgeA1 TYR 183 HB2 0.03 0.10 0.15 -0.04 3.06 3.30 1dgeA1 TYR 183 HB3 0.07 -0.01 0.20 -0.04 2.98 3.20 1dgeA1 TYR 183 HD2 0.17 0.29 0.09 -0.04 7.15 7.65 1dgeA1 TYR 183 HE2 0.17 -0.05 -0.12 -0.04 6.85 6.81 1dgeA1 ASP 184 H 0.09 0.32 0.17 -0.55 8.40 8.44 1dgeA1 ASP 184 HA -0.30 0.21 0.91 -0.75 4.63 4.69 1dgeA1 ASP 184 HB2 -0.02 0.17 0.08 -0.04 2.71 2.90 1dgeA1 ASP 184 HB3 0.14 -0.03 0.13 -0.04 2.70 2.90 1dgeA1 TYR 185 H -0.83 0.34 -0.08 -0.55 8.29 7.17 1dgeA1 TYR 185 HA -0.33 0.09 0.45 -0.75 4.56 4.02 1dgeA1 TYR 185 HB2 -0.10 0.03 0.05 -0.04 3.06 3.00 1dgeA1 TYR 185 HB3 -0.79 0.04 0.03 -0.04 2.98 2.22 1dgeA1 TYR 185 HD2 -0.04 0.02 -0.15 -0.04 7.15 6.93 1dgeA1 TYR 185 HE2 0.05 0.10 -0.05 -0.04 6.85 6.91 1dgeA1 LEU 186 H -0.29 0.14 -0.23 -0.55 8.37 7.45 1dgeA1 LEU 186 HA 0.14 0.13 0.41 -0.75 4.35 4.28 1dgeA1 LEU 186 HB2 -0.10 -0.02 0.04 -0.04 1.64 1.52 1dgeA1 LEU 186 HB3 -0.02 0.06 -0.07 -0.04 1.64 1.57 1dgeA1 LEU 186 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 1dgeA1 LEU 186 HD13 0.27 0.00 -0.16 -0.04 0.93 1.00 1dgeA1 LEU 186 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.79 1dgeA1 ALA 187 H -0.02 0.12 -0.27 -0.55 8.40 7.69 1dgeA1 ALA 187 HA 0.05 0.14 0.56 -0.75 4.34 4.33 1dgeA1 ALA 187 HB3 0.17 0.04 0.03 -0.04 1.41 1.61 1dgeA1 GLU 188 H -0.06 0.30 -0.36 -0.55 8.60 7.93 1dgeA1 GLU 188 HA -1.26 0.06 0.47 -0.75 4.29 2.82 1dgeA1 GLU 188 HB2 -0.10 0.03 0.09 -0.04 2.09 2.08 1dgeA1 GLU 188 HB3 0.01 0.12 0.10 -0.04 1.99 2.17 1dgeA1 GLU 188 HG2 -0.11 0.02 -0.04 -0.04 2.34 2.17 1dgeA1 GLU 188 HG3 -0.44 -0.02 0.02 -0.04 2.34 1.85 1dgeA1 LEU 189 H 0.08 0.43 -0.20 -0.55 8.37 8.13 1dgeA1 LEU 189 HA 0.20 0.02 0.32 -0.75 4.35 4.14 1dgeA1 LEU 189 HB2 0.21 0.08 0.17 -0.04 1.64 2.06 1dgeA1 LEU 189 HB3 0.05 0.18 0.11 -0.04 1.64 1.93 1dgeA1 LEU 189 HG -0.09 -0.03 -0.02 -0.04 1.64 1.45 1dgeA1 LEU 189 HD13 -0.18 -0.00 -0.18 -0.04 0.93 0.53 1dgeA1 LEU 189 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.08 1dgeA1 ASP 190 H 0.04 0.41 -0.28 -0.55 8.40 8.03 1dgeA1 ASP 190 HA 0.07 0.05 0.38 -0.75 4.63 4.39 1dgeA1 ASP 190 HB2 0.07 0.03 0.07 -0.04 2.71 2.83 1dgeA1 ASP 190 HB3 0.05 -0.01 -0.06 -0.04 2.70 2.64 1dgeA1 TYR 191 H 0.09 0.46 -0.29 -0.55 8.29 8.00 1dgeA1 TYR 191 HA 0.01 0.02 0.49 -0.75 4.56 4.32 1dgeA1 TYR 191 HB2 -0.08 0.04 0.17 -0.04 3.06 3.15 1dgeA1 TYR 191 HB3 -0.37 0.13 0.27 -0.04 2.98 2.97 1dgeA1 TYR 191 HD2 0.00 0.00 -0.02 -0.04 7.15 7.09 1dgeA1 TYR 191 HE2 0.11 -0.00 -0.01 -0.04 6.85 6.90 1dgeA1 ALA 192 H 0.07 0.79 -0.05 -0.55 8.40 8.67 1dgeA1 ALA 192 HA -0.09 0.01 0.43 -0.75 4.34 3.93 1dgeA1 ALA 192 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1dgeA1 PHE 193 H 0.18 0.68 0.01 -0.55 8.34 8.66 1dgeA1 PHE 193 HA -0.05 -0.07 0.31 -0.75 4.62 4.06 1dgeA1 PHE 193 HB2 -0.04 0.15 0.12 -0.04 3.15 3.34 1dgeA1 PHE 193 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.96 1dgeA1 PHE 193 HD2 -0.04 0.04 -0.00 -0.04 7.28 7.24 1dgeA1 PHE 193 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.15 1dgeA1 PHE 193 HZ 0.09 -0.02 -0.16 -0.04 7.32 7.19 1dgeA1 ASP 194 H -0.01 0.41 -0.56 -0.55 8.40 7.70 1dgeA1 ASP 194 HA -0.01 0.02 0.43 -0.75 4.63 4.32 1dgeA1 ASP 194 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 1dgeA1 ASP 194 HB3 -0.12 0.14 0.16 -0.04 2.70 2.85 1dgeA1 LEU 195 H -0.18 0.50 -0.08 -0.55 8.37 8.06 1dgeA1 LEU 195 HA -0.14 0.03 0.48 -0.75 4.35 3.96 1dgeA1 LEU 195 HB2 -0.28 0.04 0.18 -0.04 1.64 1.55 1dgeA1 LEU 195 HB3 -0.19 0.11 0.23 -0.04 1.64 1.75 1dgeA1 LEU 195 HG -0.11 -0.01 -0.06 -0.04 1.64 1.42 1dgeA1 LEU 195 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.82 1dgeA1 LEU 195 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 1dgeA1 ILE 196 H -0.22 0.40 -0.05 -0.55 8.25 7.83 1dgeA1 ILE 196 HA -0.48 0.02 0.30 -0.75 4.18 3.27 1dgeA1 ILE 196 HB -0.34 0.07 0.10 -0.04 1.89 1.68 1dgeA1 ILE 196 HG12 -0.40 0.05 -0.09 -0.04 1.49 1.01 1dgeA1 ILE 196 HG13 -0.51 -0.03 -0.11 -0.04 1.21 0.52 1dgeA1 ILE 196 HG23 -0.41 -0.00 -0.28 -0.04 0.93 0.20 1dgeA1 ILE 196 HD13 -0.45 0.01 -0.07 -0.04 0.88 0.33 1dgeA1 ASP 197 H -0.09 0.64 -0.18 -0.55 8.40 8.22 1dgeA1 ASP 197 HA -0.07 -0.07 0.30 -0.75 4.63 4.03 1dgeA1 ASP 197 HB2 -0.01 0.13 0.15 -0.04 2.71 2.93 1dgeA1 ASP 197 HB3 -0.02 -0.03 0.00 -0.04 2.70 2.61 1dgeA1 ARG 198 H -0.11 0.37 -0.48 -0.55 8.46 7.69 1dgeA1 ARG 198 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1dgeA1 ARG 198 HB2 -0.07 0.03 0.11 -0.04 1.90 1.93 1dgeA1 ARG 198 HB3 -0.04 -0.10 0.13 -0.04 1.80 1.76 1dgeA1 ARG 198 HG2 -0.06 0.38 0.11 -0.04 1.67 2.06 1dgeA1 ARG 198 HG3 -0.05 -0.12 0.02 -0.04 1.67 1.48 1dgeA1 ARG 198 HD2 -0.03 -0.00 0.04 -0.04 3.22 3.19 1dgeA1 ARG 198 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1dgeA1 GLN 199 H -0.19 0.42 -0.08 -0.55 8.47 8.07 1dgeA1 GLN 199 HA -0.03 0.19 1.00 -0.75 4.36 4.76 1dgeA1 GLN 199 HB2 -0.14 -0.06 -0.01 -0.04 2.15 1.90 1dgeA1 GLN 199 HB3 0.05 -0.07 0.09 -0.04 2.02 2.04 1dgeA1 GLN 199 HG2 -0.05 -0.04 -0.08 -0.04 2.40 2.19 1dgeA1 GLN 199 HG3 -0.17 0.31 0.03 -0.04 2.39 2.52 1dgeA1 GLN 199 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 1dgeA1 GLN 199 HE22 -0.21 0.01 -0.28 -0.04 7.69 7.17 1dgeA1 SER 200 H -0.22 0.56 0.04 -0.55 8.46 8.30 1dgeA1 SER 200 HA 0.01 -0.05 0.28 -0.75 4.49 3.98 1dgeA1 SER 200 HB2 -0.15 0.00 0.01 -0.04 3.95 3.77 1dgeA1 SER 200 HB3 -0.09 0.20 0.07 -0.04 3.93 4.07 1dgeA1 SER 201 H 0.05 0.03 0.14 -0.55 8.46 8.14 1dgeA1 SER 201 HA 0.04 0.33 0.87 -0.75 4.49 4.97 1dgeA1 SER 201 HB2 0.08 0.02 0.18 -0.04 3.95 4.19 1dgeA1 SER 201 HB3 0.11 0.01 0.10 -0.04 3.93 4.11 1dgeA1 GLY 202 H -0.02 -0.06 -0.41 -0.55 8.43 7.40 1dgeA1 GLY 202 HA2 -0.02 0.06 0.23 -0.51 4.01 3.76 1dgeA1 GLY 202 HA3 -0.00 0.22 0.68 -0.51 4.01 4.39 1dgeA1 ASN 203 H -0.09 -0.10 -0.09 -0.55 8.53 7.71 1dgeA1 ASN 203 HA -0.09 0.44 1.00 -0.75 4.76 5.36 1dgeA1 ASN 203 HB2 -0.65 -0.08 0.12 -0.04 2.88 2.24 1dgeA1 ASN 203 HB3 -0.37 -0.22 0.24 -0.04 2.79 2.40 1dgeA1 ASN 203 HD21 0.05 0.02 -0.08 -0.04 7.03 6.98 1dgeA1 ASN 203 HD22 0.00 0.08 0.02 -0.04 7.74 7.81 1dgeA1 LEU 204 H -0.04 0.22 -0.13 -0.55 8.37 7.87 1dgeA1 LEU 204 HA -0.02 0.05 0.58 -0.75 4.35 4.21 1dgeA1 LEU 204 HB2 0.02 0.12 0.00 -0.04 1.64 1.75 1dgeA1 LEU 204 HB3 0.06 0.01 -0.08 -0.04 1.64 1.59 1dgeA1 LEU 204 HG -0.02 -0.20 -0.05 -0.04 1.64 1.33 1dgeA1 LEU 204 HD13 0.02 0.03 -0.09 -0.04 0.93 0.86 1dgeA1 LEU 204 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 1dgeA1 ALA 205 H -0.01 0.76 0.34 -0.55 8.40 8.95 1dgeA1 ALA 205 HA -0.00 0.35 1.11 -0.75 4.34 5.04 1dgeA1 ALA 205 HB3 -0.00 -0.02 -0.32 -0.04 1.41 1.03 1dgeA1 ALA 206 H 0.03 0.37 0.32 -0.55 8.40 8.57 1dgeA1 ALA 206 HA 0.06 0.18 0.61 -0.75 4.34 4.44 1dgeA1 ALA 206 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.20 1dgeA1 PHE 207 H 0.14 0.41 0.28 -0.55 8.34 8.62 1dgeA1 PHE 207 HA -0.04 0.30 0.97 -0.75 4.62 5.10 1dgeA1 PHE 207 HB2 0.05 0.03 -0.14 -0.04 3.15 3.05 1dgeA1 PHE 207 HB3 -0.01 -0.10 0.09 -0.04 3.06 2.99 1dgeA1 PHE 207 HD2 -0.00 -0.05 -0.39 -0.04 7.28 6.80 1dgeA1 PHE 207 HE2 -0.49 -0.05 -0.15 -0.04 7.38 6.66 1dgeA1 PHE 207 HZ -0.50 -0.03 -0.21 -0.04 7.32 6.54 1dgeA1 ILE 208 H -0.40 0.53 0.37 -0.55 8.25 8.20 1dgeA1 ILE 208 HA -0.01 0.29 1.05 -0.75 4.18 4.75 1dgeA1 ILE 208 HB -0.58 -0.07 -0.05 -0.04 1.89 1.15 1dgeA1 ILE 208 HG12 -0.29 -0.01 -0.06 -0.04 1.49 1.08 1dgeA1 ILE 208 HG13 -0.18 -0.03 -0.13 -0.04 1.21 0.82 1dgeA1 ILE 208 HG23 -0.25 -0.03 -0.06 -0.04 0.93 0.54 1dgeA1 ILE 208 HD13 -0.29 0.04 0.12 -0.04 0.88 0.70 1dgeA1 ALA 209 H 0.12 0.48 0.39 -0.55 8.40 8.84 1dgeA1 ALA 209 HA 0.30 0.06 0.75 -0.75 4.34 4.69 1dgeA1 ALA 209 HB3 0.40 0.05 -0.12 -0.04 1.41 1.70 1dgeA1 GLU 210 H 0.47 0.17 0.15 -0.55 8.60 8.84 1dgeA1 GLU 210 HA 0.21 0.19 0.84 -0.75 4.29 4.78 1dgeA1 GLU 210 HB2 0.22 -0.03 0.03 -0.04 2.09 2.27 1dgeA1 GLU 210 HB3 0.14 0.16 -0.01 -0.04 1.99 2.24 1dgeA1 GLU 210 HG2 0.18 0.07 0.19 -0.04 2.34 2.73 1dgeA1 GLU 210 HG3 0.29 -0.03 0.03 -0.04 2.34 2.59 1dgeA1 PRO 211 HA 0.14 0.14 0.49 -0.51 4.44 4.69 1dgeA1 PRO 211 HB2 0.07 0.07 -0.03 -0.04 2.28 2.35 1dgeA1 PRO 211 HB3 0.09 0.05 0.01 -0.04 2.02 2.12 1dgeA1 PRO 211 HG2 0.09 -0.04 0.06 -0.04 2.03 2.10 1dgeA1 PRO 211 HG3 0.10 -0.00 -0.01 -0.04 2.03 2.08 1dgeA1 PRO 211 HD2 0.11 0.08 0.26 -0.04 3.68 4.09 1dgeA1 PRO 211 HD3 0.13 0.15 0.10 -0.04 3.65 3.99 1dgeA1 ILE 212 H 0.07 0.15 -0.17 -0.55 8.25 7.75 1dgeA1 ILE 212 HA -0.01 0.28 0.71 -0.75 4.18 4.42 1dgeA1 ILE 212 HB 0.02 -0.07 -0.05 -0.04 1.89 1.75 1dgeA1 ILE 212 HG12 0.01 0.10 -0.28 -0.04 1.49 1.28 1dgeA1 ILE 212 HG13 0.03 -0.13 -0.21 -0.04 1.21 0.86 1dgeA1 ILE 212 HG23 -0.02 0.02 -0.42 -0.04 0.93 0.47 1dgeA1 ILE 212 HD13 0.00 0.04 -0.11 -0.04 0.88 0.77 1dgeA1 LEU 213 H -0.06 0.78 0.06 -0.55 8.37 8.61 1dgeA1 LEU 213 HA 0.04 -0.02 0.57 -0.75 4.35 4.18 1dgeA1 LEU 213 HB2 -0.12 0.12 0.12 -0.04 1.64 1.71 1dgeA1 LEU 213 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.52 1dgeA1 LEU 213 HG 0.10 -0.12 -0.02 -0.04 1.64 1.56 1dgeA1 LEU 213 HD13 -0.20 0.02 -0.08 -0.04 0.93 0.63 1dgeA1 LEU 213 HD23 -0.10 0.04 -0.14 -0.04 0.89 0.64 1dgeA1 SER 214 H 0.03 0.20 0.23 -0.55 8.46 8.37 1dgeA1 SER 214 HA -0.03 0.11 0.42 -0.75 4.49 4.23 1dgeA1 SER 214 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1dgeA1 SER 214 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 1dgeA1 SER 215 H -0.01 0.07 0.04 -0.55 8.46 8.01 1dgeA1 SER 215 HA -0.13 0.15 0.43 -0.75 4.49 4.18 1dgeA1 SER 215 HB2 0.05 -0.01 -0.06 -0.04 3.95 3.89 1dgeA1 SER 215 HB3 -0.17 0.08 -0.02 -0.04 3.93 3.78 1dgeA1 GLY 216 H -0.02 -0.11 -0.55 -0.55 8.43 7.21 1dgeA1 GLY 216 HA2 -0.04 0.14 0.37 -0.51 4.01 3.97 1dgeA1 GLY 216 HA3 -0.06 0.00 0.22 -0.51 4.01 3.67 1dgeA1 GLY 217 H -0.08 0.24 -0.87 -0.55 8.43 7.18 1dgeA1 GLY 217 HA2 -0.08 0.01 0.12 -0.51 4.01 3.55 1dgeA1 GLY 217 HA3 -0.13 0.16 0.51 -0.51 4.01 4.03 1dgeA1 ILE 218 H -0.07 0.23 0.03 -0.55 8.25 7.90 1dgeA1 ILE 218 HA -0.04 -0.07 0.06 -0.75 4.18 3.37 1dgeA1 ILE 218 HB -0.03 0.09 -0.09 -0.04 1.89 1.82 1dgeA1 ILE 218 HG12 -0.03 -0.04 -0.29 -0.04 1.49 1.09 1dgeA1 ILE 218 HG13 -0.01 0.16 -0.32 -0.04 1.21 1.00 1dgeA1 ILE 218 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.62 1dgeA1 ILE 218 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 1dgeA1 ILE 219 H -0.10 0.27 -0.23 -0.55 8.25 7.64 1dgeA1 ILE 219 HA -0.09 0.18 0.79 -0.75 4.18 4.30 1dgeA1 ILE 219 HB -0.22 -0.16 0.02 -0.04 1.89 1.49 1dgeA1 ILE 219 HG12 -0.90 -0.04 -0.09 -0.04 1.49 0.42 1dgeA1 ILE 219 HG13 -0.42 0.15 -0.46 -0.04 1.21 0.43 1dgeA1 ILE 219 HG23 -0.20 -0.04 -0.22 -0.04 0.93 0.43 1dgeA1 ILE 219 HD13 -0.55 -0.02 -0.08 -0.04 0.88 0.19 1dgeA1 GLU 220 H -0.01 0.23 0.05 -0.55 8.60 8.32 1dgeA1 GLU 220 HA -0.04 0.02 0.58 -0.75 4.29 4.10 1dgeA1 GLU 220 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.16 1dgeA1 GLU 220 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.90 1dgeA1 GLU 220 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 1dgeA1 GLU 220 HG3 -0.00 -0.05 -0.07 -0.04 2.34 2.17 1dgeA1 LEU 221 H -0.05 0.39 0.31 -0.55 8.37 8.47 1dgeA1 LEU 221 HA -0.28 0.11 0.51 -0.75 4.35 3.93 1dgeA1 LEU 221 HB2 0.02 -0.02 0.27 -0.04 1.64 1.87 1dgeA1 LEU 221 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 1dgeA1 LEU 221 HG -0.01 0.23 0.13 -0.04 1.64 1.95 1dgeA1 LEU 221 HD13 0.39 -0.05 -0.01 -0.04 0.93 1.21 1dgeA1 LEU 221 HD23 -0.56 -0.01 0.01 -0.04 0.89 0.29 1dgeA1 PRO 222 HA -0.13 0.09 0.34 -0.51 4.44 4.22 1dgeA1 PRO 222 HB2 -1.24 0.06 -0.02 -0.04 2.28 1.04 1dgeA1 PRO 222 HB3 -0.42 0.05 0.12 -0.04 2.02 1.73 1dgeA1 PRO 222 HG2 -1.12 -0.03 -0.02 -0.04 2.03 0.82 1dgeA1 PRO 222 HG3 -0.58 0.02 0.01 -0.04 2.03 1.44 1dgeA1 PRO 222 HD2 -0.59 0.01 0.15 -0.04 3.68 3.21 1dgeA1 PRO 222 HD3 -0.36 0.35 0.30 -0.04 3.65 3.90 1dgeA1 ASP 223 H -0.01 0.14 0.15 -0.55 8.40 8.14 1dgeA1 ASP 223 HA 0.05 0.04 0.45 -0.75 4.63 4.42 1dgeA1 ASP 223 HB2 0.09 0.02 0.18 -0.04 2.71 2.96 1dgeA1 ASP 223 HB3 0.13 0.04 -0.01 -0.04 2.70 2.81 1dgeA1 GLY 224 H 0.08 0.17 0.20 -0.55 8.43 8.32 1dgeA1 GLY 224 HA2 0.06 0.03 0.35 -0.51 4.01 3.95 1dgeA1 GLY 224 HA3 0.12 0.16 0.51 -0.51 4.01 4.28 1dgeA1 TYR 225 H 0.16 0.46 -0.40 -0.55 8.29 7.96 1dgeA1 TYR 225 HA 0.07 0.12 0.42 -0.75 4.56 4.41 1dgeA1 TYR 225 HB2 -0.16 0.04 -0.12 -0.04 3.06 2.78 1dgeA1 TYR 225 HB3 -0.05 0.04 -0.01 -0.04 2.98 2.92 1dgeA1 TYR 225 HD2 0.08 -0.03 -0.20 -0.04 7.15 6.96 1dgeA1 TYR 225 HE2 0.26 0.02 -0.06 -0.04 6.85 7.03 1dgeA1 MET 226 H 0.16 0.20 -0.01 -0.55 8.47 8.27 1dgeA1 MET 226 HA 0.04 0.08 0.38 -0.75 4.52 4.27 1dgeA1 MET 226 HB2 0.10 0.05 0.10 -0.04 2.15 2.37 1dgeA1 MET 226 HB3 0.04 -0.02 0.04 -0.04 2.03 2.05 1dgeA1 MET 226 HG2 0.03 0.07 -0.10 -0.04 2.63 2.59 1dgeA1 MET 226 HG3 0.01 -0.03 -0.13 -0.04 2.56 2.37 1dgeA1 MET 226 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.19 1dgeA1 ALA 227 H 0.00 0.08 -0.30 -0.55 8.40 7.63 1dgeA1 ALA 227 HA -0.04 0.07 0.23 -0.75 4.34 3.84 1dgeA1 ALA 227 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.39 1dgeA1 ALA 228 H -0.10 0.30 -0.43 -0.55 8.40 7.62 1dgeA1 ALA 228 HA -0.12 0.07 0.50 -0.75 4.34 4.03 1dgeA1 ALA 228 HB3 -0.14 0.03 0.08 -0.04 1.41 1.34 1dgeA1 LEU 229 H -0.33 0.56 -0.05 -0.55 8.37 8.01 1dgeA1 LEU 229 HA -0.37 0.02 0.42 -0.75 4.35 3.68 1dgeA1 LEU 229 HB2 -0.52 -0.01 0.05 -0.04 1.64 1.12 1dgeA1 LEU 229 HB3 -0.23 0.09 0.22 -0.04 1.64 1.68 1dgeA1 LEU 229 HG -0.41 -0.01 -0.33 -0.04 1.64 0.85 1dgeA1 LEU 229 HD13 -0.70 -0.01 -0.05 -0.04 0.93 0.14 1dgeA1 LEU 229 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 1dgeA1 LYS 230 H -0.16 0.81 0.01 -0.55 8.42 8.52 1dgeA1 LYS 230 HA -0.13 -0.02 0.28 -0.75 4.32 3.70 1dgeA1 LYS 230 HB2 -0.07 -0.06 -0.05 -0.04 1.87 1.66 1dgeA1 LYS 230 HB3 -0.08 0.12 -0.01 -0.04 1.79 1.78 1dgeA1 LYS 230 HG2 -0.05 0.03 -0.10 -0.04 1.46 1.30 1dgeA1 LYS 230 HG3 -0.08 -0.03 -0.18 -0.04 1.46 1.13 1dgeA1 LYS 230 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.54 1dgeA1 LYS 230 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.47 1dgeA1 LYS 230 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1dgeA1 LYS 230 HE3 -0.04 0.08 -0.04 -0.04 2.99 2.96 1dgeA1 ARG 231 H -0.16 0.28 -0.63 -0.55 8.46 7.40 1dgeA1 ARG 231 HA -0.12 0.04 0.49 -0.75 4.34 4.00 1dgeA1 ARG 231 HB2 -0.12 0.09 0.15 -0.04 1.90 1.97 1dgeA1 ARG 231 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.63 1dgeA1 ARG 231 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.55 1dgeA1 ARG 231 HG3 -0.07 0.04 -0.00 -0.04 1.67 1.59 1dgeA1 ARG 231 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 1dgeA1 ARG 231 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.09 1dgeA1 LYS 232 H -0.30 0.46 -0.29 -0.55 8.42 7.73 1dgeA1 LYS 232 HA -0.37 0.07 0.53 -0.75 4.32 3.80 1dgeA1 LYS 232 HB2 -0.79 0.08 0.13 -0.04 1.87 1.26 1dgeA1 LYS 232 HB3 -1.51 -0.04 -0.00 -0.04 1.79 0.19 1dgeA1 LYS 232 HG2 -0.34 0.01 -0.06 -0.04 1.46 1.03 1dgeA1 LYS 232 HG3 -0.41 -0.03 -0.03 -0.04 1.46 0.95 1dgeA1 LYS 232 HD2 -0.48 -0.02 -0.06 -0.04 1.69 1.08 1dgeA1 LYS 232 HD3 -0.47 0.02 -0.02 -0.04 1.68 1.16 1dgeA1 LYS 232 HE2 -0.16 0.01 -0.08 -0.04 2.99 2.73 1dgeA1 LYS 232 HE3 -0.10 -0.06 -0.16 -0.04 2.99 2.64 1dgeA1 CYS 233 H -0.25 0.40 -0.15 -0.55 8.50 7.95 1dgeA1 CYS 233 HA -0.08 0.01 0.31 -0.75 4.58 4.07 1dgeA1 CYS 233 HB2 -0.10 0.10 0.05 -0.04 2.97 2.98 1dgeA1 CYS 233 HB3 -0.03 0.17 -0.28 -0.04 2.97 2.79 1dgeA1 GLU 234 H -0.12 0.53 -0.12 -0.55 8.60 8.34 1dgeA1 GLU 234 HA -0.06 0.05 0.32 -0.75 4.29 3.85 1dgeA1 GLU 234 HB2 -0.08 0.02 0.12 -0.04 2.09 2.11 1dgeA1 GLU 234 HB3 -0.06 -0.02 -0.03 -0.04 1.99 1.84 1dgeA1 GLU 234 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1dgeA1 GLU 234 HG3 -0.06 0.04 0.04 -0.04 2.34 2.31 1dgeA1 ALA 235 H -0.12 0.36 -0.37 -0.55 8.40 7.72 1dgeA1 ALA 235 HA -0.06 0.01 0.39 -0.75 4.34 3.93 1dgeA1 ALA 235 HB3 -0.10 0.01 0.07 -0.04 1.41 1.34 1dgeA1 ARG 236 H -0.08 0.36 -0.37 -0.55 8.46 7.82 1dgeA1 ARG 236 HA -0.03 0.24 1.09 -0.75 4.34 4.89 1dgeA1 ARG 236 HB2 -0.00 0.00 0.03 -0.04 1.90 1.89 1dgeA1 ARG 236 HB3 0.01 -0.06 0.08 -0.04 1.80 1.80 1dgeA1 ARG 236 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1dgeA1 ARG 236 HG3 -0.06 -0.01 -0.22 -0.04 1.67 1.34 1dgeA1 ARG 236 HD2 -0.02 0.08 -0.08 -0.04 3.22 3.16 1dgeA1 ARG 236 HD3 0.16 -0.08 -0.06 -0.04 3.22 3.19 1dgeA1 GLY 237 H -0.04 0.37 -0.11 -0.55 8.43 8.11 1dgeA1 GLY 237 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.73 1dgeA1 GLY 237 HA3 -0.01 0.14 0.67 -0.51 4.01 4.30 1dgeA1 MET 238 H -0.01 0.26 -0.12 -0.55 8.47 8.05 1dgeA1 MET 238 HA 0.01 0.29 0.43 -0.75 4.52 4.50 1dgeA1 MET 238 HB2 0.04 -0.10 -0.08 -0.04 2.15 1.96 1dgeA1 MET 238 HB3 0.08 -0.05 -0.30 -0.04 2.03 1.73 1dgeA1 MET 238 HG2 0.06 -0.03 -0.56 -0.04 2.63 2.05 1dgeA1 MET 238 HG3 0.04 0.07 -0.38 -0.04 2.56 2.24 1dgeA1 MET 238 HE3 0.24 -0.04 -0.25 -0.04 2.10 2.02 1dgeA1 LEU 239 H 0.02 0.54 0.29 -0.55 8.37 8.67 1dgeA1 LEU 239 HA -0.01 0.11 0.57 -0.75 4.35 4.26 1dgeA1 LEU 239 HB2 0.00 -0.03 0.06 -0.04 1.64 1.64 1dgeA1 LEU 239 HB3 -0.01 -0.13 -0.01 -0.04 1.64 1.45 1dgeA1 LEU 239 HG -0.01 0.23 0.10 -0.04 1.64 1.92 1dgeA1 LEU 239 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 1dgeA1 LEU 239 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 1dgeA1 LEU 240 H -0.01 0.14 0.20 -0.55 8.37 8.16 1dgeA1 LEU 240 HA 0.08 0.27 0.96 -0.75 4.35 4.91 1dgeA1 LEU 240 HB2 -0.02 0.10 -0.08 -0.04 1.64 1.60 1dgeA1 LEU 240 HB3 -0.02 -0.09 0.17 -0.04 1.64 1.66 1dgeA1 LEU 240 HG 0.03 -0.03 -0.33 -0.04 1.64 1.26 1dgeA1 LEU 240 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.78 1dgeA1 LEU 240 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1dgeA1 ILE 241 H 0.06 0.83 0.37 -0.55 8.25 8.96 1dgeA1 ILE 241 HA -0.01 0.28 1.02 -0.75 4.18 4.72 1dgeA1 ILE 241 HB -0.04 -0.03 0.16 -0.04 1.89 1.94 1dgeA1 ILE 241 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.25 1dgeA1 ILE 241 HG13 -0.00 -0.06 -0.29 -0.04 1.21 0.82 1dgeA1 ILE 241 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1dgeA1 ILE 241 HD13 -0.05 0.01 -0.25 -0.04 0.88 0.54 1dgeA1 LEU 242 H -0.00 0.58 0.42 -0.55 8.37 8.82 1dgeA1 LEU 242 HA 0.09 0.27 1.07 -0.75 4.35 5.02 1dgeA1 LEU 242 HB2 0.01 0.03 0.22 -0.04 1.64 1.86 1dgeA1 LEU 242 HB3 0.06 -0.11 0.01 -0.04 1.64 1.56 1dgeA1 LEU 242 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 1dgeA1 LEU 242 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1dgeA1 LEU 242 HD23 0.13 0.01 -0.06 -0.04 0.89 0.93 1dgeA1 ASP 243 H 0.13 0.70 0.27 -0.55 8.40 8.95 1dgeA1 ASP 243 HA 0.07 0.14 0.93 -0.75 4.63 5.00 1dgeA1 ASP 243 HB2 0.11 0.06 0.02 -0.04 2.71 2.86 1dgeA1 ASP 243 HB3 0.27 -0.00 0.17 -0.04 2.70 3.10 1dgeA1 GLU 244 H 0.06 0.53 0.25 -0.55 8.60 8.90 1dgeA1 GLU 244 HA 0.11 0.13 0.98 -0.75 4.29 4.75 1dgeA1 GLU 244 HB2 0.11 0.14 0.20 -0.04 2.09 2.51 1dgeA1 GLU 244 HB3 0.16 -0.12 0.23 -0.04 1.99 2.22 1dgeA1 GLU 244 HG2 0.10 0.06 -0.10 -0.04 2.34 2.36 1dgeA1 GLU 244 HG3 0.07 0.12 -0.02 -0.04 2.34 2.46 1dgeA1 ALA 245 H 0.11 0.31 -0.41 -0.55 8.40 7.86 1dgeA1 ALA 245 HA 0.08 -0.11 0.54 -0.75 4.34 4.09 1dgeA1 ALA 245 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1dgeA1 GLN 246 H 0.08 0.03 0.00 -0.55 8.47 8.03 1dgeA1 GLN 246 HA 0.04 0.34 1.02 -0.75 4.36 5.00 1dgeA1 GLN 246 HB2 0.05 -0.09 0.11 -0.04 2.15 2.18 1dgeA1 GLN 246 HB3 0.02 0.12 0.03 -0.04 2.02 2.15 1dgeA1 GLN 246 HG2 0.03 0.24 0.05 -0.04 2.40 2.68 1dgeA1 GLN 246 HG3 0.07 -0.16 -0.14 -0.04 2.39 2.11 1dgeA1 GLN 246 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 1dgeA1 GLN 246 HE22 0.06 -0.07 -0.03 -0.04 7.69 7.61 1dgeA1 THR 247 H 0.07 -0.22 -0.07 -0.55 8.28 7.51 1dgeA1 THR 247 HA 0.02 0.32 0.83 -0.75 4.39 4.80 1dgeA1 THR 247 HB 0.05 0.01 0.07 -0.04 4.32 4.41 1dgeA1 THR 247 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 1dgeA1 GLY 248 H 0.10 0.37 0.04 -0.55 8.43 8.40 1dgeA1 GLY 248 HA2 0.14 0.00 0.67 -0.51 4.01 4.31 1dgeA1 GLY 248 HA3 0.23 0.02 0.43 -0.51 4.01 4.19 1dgeA1 VAL 249 H -0.30 0.16 0.22 -0.55 8.24 7.77 1dgeA1 VAL 249 HA -0.24 0.02 0.37 -0.75 4.13 3.53 1dgeA1 VAL 249 HB -0.04 0.08 0.02 -0.04 2.12 2.14 1dgeA1 VAL 249 HG13 -0.07 0.02 -0.00 -0.04 0.97 0.88 1dgeA1 VAL 249 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.64 1dgeA1 GLY 250 H -0.21 0.58 0.14 -0.55 8.43 8.40 1dgeA1 GLY 250 HA2 -0.11 0.11 0.20 -0.51 4.01 3.70 1dgeA1 GLY 250 HA3 -0.09 0.06 0.31 -0.51 4.01 3.78 1dgeA1 ARG 251 H -0.05 0.31 -0.59 -0.55 8.46 7.57 1dgeA1 ARG 251 HA -0.05 0.04 0.28 -0.75 4.34 3.86 1dgeA1 ARG 251 HB2 -0.04 0.01 0.01 -0.04 1.90 1.84 1dgeA1 ARG 251 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.75 1dgeA1 ARG 251 HG2 -0.02 -0.09 -0.26 -0.04 1.67 1.26 1dgeA1 ARG 251 HG3 -0.04 -0.08 -0.15 -0.04 1.67 1.36 1dgeA1 ARG 251 HD2 -0.02 0.31 0.08 -0.04 3.22 3.55 1dgeA1 ARG 251 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1dgeA1 THR 252 H -0.03 0.10 -0.46 -0.55 8.28 7.35 1dgeA1 THR 252 HA -0.02 0.44 1.01 -0.75 4.39 5.07 1dgeA1 THR 252 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1dgeA1 THR 252 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 1dgeA1 GLY 253 H -0.04 0.75 -0.15 -0.55 8.43 8.45 1dgeA1 GLY 253 HA2 -0.03 0.16 0.30 -0.51 4.01 3.93 1dgeA1 GLY 253 HA3 -0.02 0.12 0.64 -0.51 4.01 4.24 1dgeA1 THR 254 H -0.04 0.14 -0.26 -0.55 8.28 7.58 1dgeA1 THR 254 HA -0.04 0.21 0.59 -0.75 4.39 4.40 1dgeA1 THR 254 HB -0.00 -0.08 0.03 -0.04 4.32 4.23 1dgeA1 THR 254 HG23 0.00 0.04 -0.20 -0.04 1.22 1.02 1dgeA1 MET 255 H -0.11 0.25 0.08 -0.55 8.47 8.15 1dgeA1 MET 255 HA -0.31 0.04 0.40 -0.75 4.52 3.90 1dgeA1 MET 255 HB2 -0.21 0.09 0.17 -0.04 2.15 2.16 1dgeA1 MET 255 HB3 -1.04 0.02 -0.03 -0.04 2.03 0.94 1dgeA1 MET 255 HG2 -0.18 0.01 0.01 -0.04 2.63 2.43 1dgeA1 MET 255 HG3 -0.19 0.13 0.01 -0.04 2.56 2.48 1dgeA1 MET 255 HE3 -0.11 0.03 -0.08 -0.04 2.10 1.90 1dgeA1 PHE 256 H -0.08 0.22 -0.06 -0.55 8.34 7.87 1dgeA1 PHE 256 HA 0.01 0.13 0.75 -0.75 4.62 4.75 1dgeA1 PHE 256 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 1dgeA1 PHE 256 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 1dgeA1 PHE 256 HD2 0.00 0.01 0.02 -0.04 7.28 7.27 1dgeA1 PHE 256 HE2 -0.00 0.11 -0.23 -0.04 7.38 7.21 1dgeA1 PHE 256 HZ -0.01 0.07 -0.12 -0.04 7.32 7.22 1dgeA1 ALA 257 H 0.15 0.19 0.00 -0.55 8.40 8.19 1dgeA1 ALA 257 HA 0.06 0.15 0.34 -0.75 4.34 4.13 1dgeA1 ALA 257 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1dgeA1 CYS 258 H 0.13 0.03 -0.27 -0.55 8.50 7.85 1dgeA1 CYS 258 HA 0.06 0.06 0.37 -0.75 4.58 4.32 1dgeA1 CYS 258 HB2 0.04 0.34 0.14 -0.04 2.97 3.45 1dgeA1 CYS 258 HB3 0.05 -0.09 0.07 -0.04 2.97 2.97 1dgeA1 GLN 259 H 0.12 0.38 -0.59 -0.55 8.47 7.83 1dgeA1 GLN 259 HA 0.06 0.10 0.35 -0.75 4.36 4.11 1dgeA1 GLN 259 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 1dgeA1 GLN 259 HB3 0.05 0.06 0.05 -0.04 2.02 2.14 1dgeA1 GLN 259 HG2 0.11 0.10 -0.01 -0.04 2.40 2.55 1dgeA1 GLN 259 HG3 0.20 -0.15 -0.00 -0.04 2.39 2.40 1dgeA1 GLN 259 HE21 0.09 0.05 0.06 -0.04 6.97 7.12 1dgeA1 GLN 259 HE22 0.12 0.09 -0.00 -0.04 7.69 7.86 1dgeA1 ARG 260 H 0.05 0.37 -0.16 -0.55 8.46 8.16 1dgeA1 ARG 260 HA 0.03 0.08 0.35 -0.75 4.34 4.04 1dgeA1 ARG 260 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 1dgeA1 ARG 260 HB3 0.03 -0.11 0.12 -0.04 1.80 1.80 1dgeA1 ARG 260 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.54 1dgeA1 ARG 260 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 1dgeA1 ARG 260 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1dgeA1 ARG 260 HD3 0.01 0.00 -0.02 -0.04 3.22 3.18 1dgeA1 ASP 261 H 0.04 0.15 -0.03 -0.55 8.40 8.01 1dgeA1 ASP 261 HA 0.03 0.03 0.35 -0.75 4.63 4.29 1dgeA1 ASP 261 HB2 0.04 0.05 0.02 -0.04 2.71 2.77 1dgeA1 ASP 261 HB3 0.03 -0.09 0.00 -0.04 2.70 2.61 1dgeA1 GLY 262 H 0.03 0.18 -0.81 -0.55 8.43 7.29 1dgeA1 GLY 262 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 1dgeA1 GLY 262 HA3 0.02 0.08 0.42 -0.51 4.01 4.01 1dgeA1 VAL 263 H 0.02 0.21 -0.20 -0.55 8.24 7.72 1dgeA1 VAL 263 HA -0.00 0.22 0.88 -0.75 4.13 4.48 1dgeA1 VAL 263 HB 0.02 -0.12 -0.03 -0.04 2.12 1.94 1dgeA1 VAL 263 HG13 -0.01 -0.01 -0.36 -0.04 0.97 0.54 1dgeA1 VAL 263 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.63 1dgeA1 THR 264 H -0.01 0.20 0.02 -0.55 8.28 7.94 1dgeA1 THR 264 HA -0.01 0.11 0.75 -0.75 4.39 4.49 1dgeA1 THR 264 HB -0.02 -0.06 -0.06 -0.04 4.32 4.14 1dgeA1 THR 264 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1dgeA1 PRO 265 HA -0.02 0.09 0.42 -0.51 4.44 4.43 1dgeA1 PRO 265 HB2 -0.03 0.13 0.06 -0.04 2.28 2.41 1dgeA1 PRO 265 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.94 1dgeA1 PRO 265 HG2 -0.06 0.01 -0.20 -0.04 2.03 1.74 1dgeA1 PRO 265 HG3 -0.03 -0.10 0.05 -0.04 2.03 1.91 1dgeA1 PRO 265 HD2 -0.05 0.09 0.07 -0.04 3.68 3.75 1dgeA1 PRO 265 HD3 -0.02 0.16 0.20 -0.04 3.65 3.96 1dgeA1 ASP 266 H -0.02 0.42 0.36 -0.55 8.40 8.60 1dgeA1 ASP 266 HA -0.04 0.14 0.68 -0.75 4.63 4.66 1dgeA1 ASP 266 HB2 -0.02 -0.14 0.25 -0.04 2.71 2.76 1dgeA1 ASP 266 HB3 -0.04 0.00 0.09 -0.04 2.70 2.72 1dgeA1 ILE 267 H -0.04 0.44 0.33 -0.55 8.25 8.44 1dgeA1 ILE 267 HA -0.07 0.30 0.88 -0.75 4.18 4.53 1dgeA1 ILE 267 HB -0.05 -0.10 0.04 -0.04 1.89 1.74 1dgeA1 ILE 267 HG12 -0.08 0.08 -0.09 -0.04 1.49 1.36 1dgeA1 ILE 267 HG13 -0.05 -0.16 -0.68 -0.04 1.21 0.28 1dgeA1 ILE 267 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1dgeA1 ILE 267 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 1dgeA1 LEU 268 H -0.09 0.67 0.35 -0.55 8.37 8.76 1dgeA1 LEU 268 HA -0.05 0.12 1.08 -0.75 4.35 4.73 1dgeA1 LEU 268 HB2 -0.13 0.04 0.02 -0.04 1.64 1.54 1dgeA1 LEU 268 HB3 -0.17 0.07 0.11 -0.04 1.64 1.62 1dgeA1 LEU 268 HG -0.13 -0.00 -0.35 -0.04 1.64 1.12 1dgeA1 LEU 268 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.86 1dgeA1 LEU 268 HD23 -0.56 0.00 -0.09 -0.04 0.89 0.20 1dgeA1 THR 269 H -0.02 0.64 0.43 -0.55 8.28 8.78 1dgeA1 THR 269 HA -0.04 0.29 1.23 -0.75 4.39 5.12 1dgeA1 THR 269 HB -0.02 0.05 0.03 -0.04 4.32 4.34 1dgeA1 THR 269 HG23 -0.05 0.02 -0.27 -0.04 1.22 0.88 1dgeA1 LEU 270 H -0.01 0.69 0.33 -0.55 8.37 8.84 1dgeA1 LEU 270 HA 0.06 0.11 0.81 -0.75 4.35 4.58 1dgeA1 LEU 270 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 1dgeA1 LEU 270 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 1dgeA1 LEU 270 HG -0.02 -0.11 -0.57 -0.04 1.64 0.89 1dgeA1 LEU 270 HD13 0.00 0.03 -0.16 -0.04 0.93 0.76 1dgeA1 LEU 270 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 1dgeA1 SER 271 H 0.06 0.13 0.10 -0.55 8.46 8.21 1dgeA1 SER 271 HA 0.03 0.25 0.81 -0.75 4.49 4.83 1dgeA1 SER 271 HB2 0.06 -0.05 0.04 -0.04 3.95 3.97 1dgeA1 SER 271 HB3 0.06 -0.76 0.42 -0.04 3.93 3.61 1dgeA1 LYS 272 H 0.05 0.13 0.27 -0.55 8.42 8.32 1dgeA1 LYS 272 HA 0.03 0.04 0.50 -0.75 4.32 4.14 1dgeA1 LYS 272 HB2 0.04 0.35 0.39 -0.04 1.87 2.61 1dgeA1 LYS 272 HB3 0.02 0.23 0.08 -0.04 1.79 2.08 1dgeA1 LYS 272 HG2 0.06 -0.07 0.10 -0.04 1.46 1.51 1dgeA1 LYS 272 HG3 0.08 -0.20 0.13 -0.04 1.46 1.42 1dgeA1 LYS 272 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.64 1dgeA1 LYS 272 HD3 0.03 0.35 0.01 -0.04 1.68 2.03 1dgeA1 LYS 272 HE2 0.03 0.11 -0.03 -0.04 2.99 3.05 1dgeA1 LYS 272 HE3 0.08 -0.10 0.01 -0.04 2.99 2.94 1dgeA1 THR 273 H 0.03 0.20 0.07 -0.55 8.28 8.03 1dgeA1 THR 273 HA -0.01 0.27 0.74 -0.75 4.39 4.64 1dgeA1 THR 273 HB -0.01 0.05 0.06 -0.04 4.32 4.37 1dgeA1 THR 273 HG23 -0.00 0.05 0.01 -0.04 1.22 1.24 1dgeA1 LEU 274 H 0.03 0.08 -0.37 -0.55 8.37 7.56 1dgeA1 LEU 274 HA 0.01 0.10 0.44 -0.75 4.35 4.15 1dgeA1 LEU 274 HB2 0.05 -0.19 -0.04 -0.04 1.64 1.42 1dgeA1 LEU 274 HB3 0.02 0.21 -0.05 -0.04 1.64 1.78 1dgeA1 LEU 274 HG 0.01 0.04 -0.18 -0.04 1.64 1.47 1dgeA1 LEU 274 HD13 0.05 0.00 -0.07 -0.04 0.93 0.88 1dgeA1 LEU 274 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.58 1dgeA1 GLY 275 H 0.01 0.44 -0.03 -0.55 8.43 8.30 1dgeA1 GLY 275 HA2 -0.01 0.06 0.42 -0.51 4.01 3.98 1dgeA1 GLY 275 HA3 0.00 0.17 0.34 -0.51 4.01 4.01 1dgeA1 ALA 276 H -0.01 0.22 -0.34 -0.55 8.40 7.72 1dgeA1 ALA 276 HA -0.04 0.20 0.39 -0.75 4.34 4.14 1dgeA1 ALA 276 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1dgeA1 GLY 277 H -0.01 0.14 -0.46 -0.55 8.43 7.56 1dgeA1 GLY 277 HA2 -0.00 -0.07 0.23 -0.51 4.01 3.66 1dgeA1 GLY 277 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 1dgeA1 LEU 278 H -0.00 0.41 -0.17 -0.55 8.37 8.07 1dgeA1 LEU 278 HA 0.00 0.22 0.85 -0.75 4.35 4.66 1dgeA1 LEU 278 HB2 -0.00 0.14 0.08 -0.04 1.64 1.82 1dgeA1 LEU 278 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 1dgeA1 LEU 278 HG 0.01 0.03 -0.00 -0.04 1.64 1.64 1dgeA1 LEU 278 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1dgeA1 LEU 278 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1dgeA1 PRO 279 HA 0.00 0.19 0.90 -0.51 4.44 5.02 1dgeA1 PRO 279 HB2 -0.03 -0.05 0.16 -0.04 2.28 2.31 1dgeA1 PRO 279 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1dgeA1 PRO 279 HG2 -0.06 0.02 0.14 -0.04 2.03 2.08 1dgeA1 PRO 279 HG3 -0.03 0.05 0.08 -0.04 2.03 2.08 1dgeA1 PRO 279 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1dgeA1 PRO 279 HD3 -0.01 0.14 0.22 -0.04 3.65 3.96 1dgeA1 LEU 280 H 0.01 0.42 0.24 -0.55 8.37 8.49 1dgeA1 LEU 280 HA 0.01 0.29 0.99 -0.75 4.35 4.88 1dgeA1 LEU 280 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.50 1dgeA1 LEU 280 HB3 -0.00 -0.04 -0.11 -0.04 1.64 1.45 1dgeA1 LEU 280 HG 0.01 -0.02 -0.28 -0.04 1.64 1.30 1dgeA1 LEU 280 HD13 0.00 0.06 0.07 -0.04 0.93 1.02 1dgeA1 LEU 280 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.67 1dgeA1 ALA 281 H 0.01 0.64 0.21 -0.55 8.40 8.72 1dgeA1 ALA 281 HA 0.02 0.07 0.32 -0.75 4.34 3.99 1dgeA1 ALA 281 HB3 0.02 0.01 -0.26 -0.04 1.41 1.14 1dgeA1 ALA 282 H 0.00 0.51 0.25 -0.55 8.40 8.62 1dgeA1 ALA 282 HA -0.01 0.31 0.86 -0.75 4.34 4.74 1dgeA1 ALA 282 HB3 -0.01 -0.00 -0.18 -0.04 1.41 1.18 1dgeA1 ILE 283 H -0.04 0.43 0.38 -0.55 8.25 8.48 1dgeA1 ILE 283 HA -0.06 0.23 1.26 -0.75 4.18 4.86 1dgeA1 ILE 283 HB -0.08 0.06 0.09 -0.04 1.89 1.91 1dgeA1 ILE 283 HG12 -0.08 -0.04 -0.00 -0.04 1.49 1.33 1dgeA1 ILE 283 HG13 -0.08 0.00 -0.18 -0.04 1.21 0.91 1dgeA1 ILE 283 HG23 -0.10 -0.03 -0.12 -0.04 0.93 0.64 1dgeA1 ILE 283 HD13 -0.13 0.01 -0.20 -0.04 0.88 0.52 1dgeA1 VAL 284 H -0.09 0.71 0.37 -0.55 8.24 8.68 1dgeA1 VAL 284 HA -0.07 0.31 1.19 -0.75 4.13 4.81 1dgeA1 VAL 284 HB -0.14 -0.07 0.04 -0.04 2.12 1.91 1dgeA1 VAL 284 HG13 -0.08 0.03 -0.32 -0.04 0.97 0.56 1dgeA1 VAL 284 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.54 1dgeA1 THR 285 H -0.07 0.81 0.34 -0.55 8.28 8.81 1dgeA1 THR 285 HA -0.07 0.29 0.94 -0.75 4.39 4.79 1dgeA1 THR 285 HB -0.09 -0.05 -0.11 -0.04 4.32 4.03 1dgeA1 THR 285 HG23 -0.10 0.03 -0.08 -0.04 1.22 1.03 1dgeA1 SER 286 H -0.06 0.30 0.32 -0.55 8.46 8.48 1dgeA1 SER 286 HA -0.04 0.09 0.75 -0.75 4.49 4.54 1dgeA1 SER 286 HB2 -0.03 -0.04 0.22 -0.04 3.95 4.06 1dgeA1 SER 286 HB3 -0.04 0.30 0.30 -0.04 3.93 4.45 1dgeA1 ALA 287 H -0.03 0.25 0.19 -0.55 8.40 8.26 1dgeA1 ALA 287 HA -0.03 0.08 0.36 -0.75 4.34 4.00 1dgeA1 ALA 287 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1dgeA1 ALA 288 H -0.02 0.10 -0.19 -0.55 8.40 7.74 1dgeA1 ALA 288 HA -0.01 0.11 0.38 -0.75 4.34 4.06 1dgeA1 ALA 288 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 1dgeA1 ILE 289 H -0.04 0.12 -0.22 -0.55 8.25 7.56 1dgeA1 ILE 289 HA -0.04 0.15 0.54 -0.75 4.18 4.08 1dgeA1 ILE 289 HB -0.06 -0.02 0.17 -0.04 1.89 1.94 1dgeA1 ILE 289 HG12 -0.04 0.10 0.00 -0.04 1.49 1.51 1dgeA1 ILE 289 HG13 -0.04 -0.11 0.01 -0.04 1.21 1.03 1dgeA1 ILE 289 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.72 1dgeA1 ILE 289 HD13 -0.04 0.02 0.05 -0.04 0.88 0.87 1dgeA1 GLU 290 H -0.05 0.53 -0.06 -0.55 8.60 8.47 1dgeA1 GLU 290 HA -0.09 0.03 0.36 -0.75 4.29 3.85 1dgeA1 GLU 290 HB2 -0.07 -0.01 -0.00 -0.04 2.09 1.97 1dgeA1 GLU 290 HB3 -0.04 0.03 0.05 -0.04 1.99 1.98 1dgeA1 GLU 290 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.25 1dgeA1 GLU 290 HG3 -0.04 -0.00 -0.08 -0.04 2.34 2.18 1dgeA1 GLU 291 H -0.01 0.72 -0.18 -0.55 8.60 8.58 1dgeA1 GLU 291 HA 0.05 -0.01 0.33 -0.75 4.29 3.91 1dgeA1 GLU 291 HB2 0.01 0.12 0.14 -0.04 2.09 2.31 1dgeA1 GLU 291 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.92 1dgeA1 GLU 291 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1dgeA1 GLU 291 HG3 0.00 -0.06 -0.03 -0.04 2.34 2.21 1dgeA1 ARG 292 H 0.00 0.33 -0.30 -0.55 8.46 7.94 1dgeA1 ARG 292 HA 0.02 0.04 0.51 -0.75 4.34 4.15 1dgeA1 ARG 292 HB2 -0.01 0.22 0.24 -0.04 1.90 2.32 1dgeA1 ARG 292 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 1dgeA1 ARG 292 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1dgeA1 ARG 292 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 1dgeA1 ARG 292 HD2 0.00 0.03 -0.13 -0.04 3.22 3.09 1dgeA1 ARG 292 HD3 0.01 -0.10 0.16 -0.04 3.22 3.26 1dgeA1 ALA 293 H -0.02 0.69 -0.05 -0.55 8.40 8.48 1dgeA1 ALA 293 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1dgeA1 ALA 293 HB3 -0.14 -0.01 0.09 -0.04 1.41 1.30 1dgeA1 HIS 294 H 0.13 0.65 -0.16 -0.55 8.41 8.48 1dgeA1 HIS 294 HA 0.09 -0.02 0.38 -0.75 4.63 4.32 1dgeA1 HIS 294 HB2 0.04 -0.04 0.08 -0.04 3.26 3.30 1dgeA1 HIS 294 HB3 0.02 0.11 0.13 -0.04 3.20 3.41 1dgeA1 HIS 294 HD2 0.02 0.00 -0.08 -0.04 6.97 6.87 1dgeA1 HIS 294 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 1dgeA1 GLU 295 H 0.06 0.52 -0.10 -0.55 8.60 8.53 1dgeA1 GLU 295 HA -0.13 -0.00 0.41 -0.75 4.29 3.81 1dgeA1 GLU 295 HB2 0.00 0.10 0.05 -0.04 2.09 2.20 1dgeA1 GLU 295 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.94 1dgeA1 GLU 295 HG2 0.03 -0.10 0.05 -0.04 2.34 2.29 1dgeA1 GLU 295 HG3 0.05 0.42 0.17 -0.04 2.34 2.94 1dgeA1 LEU 296 H 0.01 0.40 -0.33 -0.55 8.37 7.90 1dgeA1 LEU 296 HA -0.01 0.05 0.60 -0.75 4.35 4.24 1dgeA1 LEU 296 HB2 0.03 0.14 0.11 -0.04 1.64 1.88 1dgeA1 LEU 296 HB3 0.04 -0.07 0.02 -0.04 1.64 1.58 1dgeA1 LEU 296 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1dgeA1 LEU 296 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.78 1dgeA1 LEU 296 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 1dgeA1 GLY 297 H -0.05 0.38 -0.40 -0.55 8.43 7.81 1dgeA1 GLY 297 HA2 -0.03 0.01 0.26 -0.51 4.01 3.73 1dgeA1 GLY 297 HA3 -0.00 0.05 0.50 -0.51 4.01 4.04 1dgeA1 TYR 298 H 0.19 0.47 -0.04 -0.55 8.29 8.35 1dgeA1 TYR 298 HA 0.05 0.01 0.26 -0.75 4.56 4.13 1dgeA1 TYR 298 HB2 0.05 0.03 -0.04 -0.04 3.06 3.06 1dgeA1 TYR 298 HB3 0.08 -0.04 -0.15 -0.04 2.98 2.83 1dgeA1 TYR 298 HD2 0.07 0.04 -0.15 -0.04 7.15 7.06 1dgeA1 TYR 298 HE2 0.05 -0.05 -0.16 -0.04 6.85 6.65 1dgeA1 LEU 299 H -0.47 0.19 0.13 -0.55 8.37 7.67 1dgeA1 LEU 299 HA -0.15 0.06 0.70 -0.75 4.35 4.21 1dgeA1 LEU 299 HB2 -0.08 0.25 -0.07 -0.04 1.64 1.70 1dgeA1 LEU 299 HB3 -0.13 -0.02 0.13 -0.04 1.64 1.58 1dgeA1 LEU 299 HG -0.08 -0.18 -0.11 -0.04 1.64 1.23 1dgeA1 LEU 299 HD13 -0.05 0.02 0.01 -0.04 0.93 0.87 1dgeA1 LEU 299 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.73 1dgeA1 PHE 300 H -0.06 0.22 -0.10 -0.55 8.34 7.85 1dgeA1 PHE 300 HA -0.13 0.14 0.56 -0.75 4.62 4.43 1dgeA1 PHE 300 HB2 -0.33 0.06 -0.18 -0.04 3.15 2.66 1dgeA1 PHE 300 HB3 -0.03 -0.03 0.12 -0.04 3.06 3.08 1dgeA1 PHE 300 HD2 -0.04 0.07 -0.02 -0.04 7.28 7.24 1dgeA1 PHE 300 HE2 0.01 -0.07 -0.12 -0.04 7.38 7.16 1dgeA1 PHE 300 HZ 0.01 -0.08 -0.01 -0.04 7.32 7.20 1dgeA1 TYR 301 H -0.07 0.22 0.02 -0.55 8.29 7.91 1dgeA1 TYR 301 HA -0.08 0.14 0.89 -0.75 4.56 4.76 1dgeA1 TYR 301 HB2 -0.11 -0.03 0.07 -0.04 3.06 2.95 1dgeA1 TYR 301 HB3 -0.13 0.01 0.13 -0.04 2.98 2.94 1dgeA1 TYR 301 HD2 -0.09 -0.02 -0.13 -0.04 7.15 6.86 1dgeA1 TYR 301 HE2 -0.14 -0.01 -0.05 -0.04 6.85 6.61 1dgeA1 THR 302 H -0.20 0.23 0.21 -0.55 8.28 7.98 1dgeA1 THR 302 HA -0.05 0.20 0.69 -0.75 4.39 4.47 1dgeA1 THR 302 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 1dgeA1 THR 302 HG23 -0.07 0.06 -0.30 -0.04 1.22 0.87 1dgeA1 THR 303 H -0.07 0.11 0.18 -0.55 8.28 7.95 1dgeA1 THR 303 HA -0.11 0.16 0.60 -0.75 4.39 4.29 1dgeA1 THR 303 HB -0.62 -0.02 0.07 -0.04 4.32 3.70 1dgeA1 THR 303 HG23 -0.22 0.02 0.01 -0.04 1.22 0.99 1dgeA1 HIS 304 H -0.00 -0.08 -0.01 -0.55 8.41 7.78 1dgeA1 HIS 304 HA 0.05 0.41 0.96 -0.75 4.63 5.30 1dgeA1 HIS 304 HB2 0.03 -0.09 0.03 -0.04 3.26 3.19 1dgeA1 HIS 304 HB3 0.05 0.06 0.11 -0.04 3.20 3.38 1dgeA1 HIS 304 HD2 0.02 -0.07 0.00 -0.04 6.97 6.89 1dgeA1 HIS 304 HE1 -0.11 0.04 -0.05 -0.04 7.75 7.58 1dgeA1 VAL 305 H -0.05 0.00 -0.33 -0.55 8.24 7.31 1dgeA1 VAL 305 HA 0.02 0.25 0.59 -0.75 4.13 4.24 1dgeA1 VAL 305 HB -0.04 -0.19 0.15 -0.04 2.12 1.99 1dgeA1 VAL 305 HG13 -0.30 0.06 0.03 -0.04 0.97 0.71 1dgeA1 VAL 305 HG23 -0.01 0.04 0.08 -0.04 0.95 1.02 1dgeA1 SER 306 H -0.01 0.18 0.23 -0.55 8.46 8.31 1dgeA1 SER 306 HA -0.03 -0.10 0.33 -0.75 4.49 3.94 1dgeA1 SER 306 HB2 -0.11 0.26 0.07 -0.04 3.95 4.14 1dgeA1 SER 306 HB3 -0.06 -0.09 0.12 -0.04 3.93 3.86 1dgeA1 ASP 307 H 0.01 0.14 -0.07 -0.55 8.40 7.94 1dgeA1 ASP 307 HA -0.02 0.24 0.96 -0.75 4.63 5.06 1dgeA1 ASP 307 HB2 0.11 0.04 0.11 -0.04 2.71 2.93 1dgeA1 ASP 307 HB3 0.11 0.03 0.07 -0.04 2.70 2.87 1dgeA1 PRO 308 HA -0.03 -0.11 0.26 -0.51 4.44 4.05 1dgeA1 PRO 308 HB2 0.09 0.30 -0.10 -0.04 2.28 2.53 1dgeA1 PRO 308 HB3 0.07 -0.07 -0.01 -0.04 2.02 1.96 1dgeA1 PRO 308 HG2 0.06 -0.03 -0.51 -0.04 2.03 1.51 1dgeA1 PRO 308 HG3 0.03 0.02 -0.12 -0.04 2.03 1.93 1dgeA1 PRO 308 HD2 0.02 0.10 0.11 -0.04 3.68 3.87 1dgeA1 PRO 308 HD3 -0.02 0.30 0.16 -0.04 3.65 4.05 1dgeA1 LEU 309 H 0.04 0.44 0.01 -0.55 8.37 8.32 1dgeA1 LEU 309 HA -0.07 0.01 0.36 -0.75 4.35 3.90 1dgeA1 LEU 309 HB2 0.07 0.15 0.24 -0.04 1.64 2.06 1dgeA1 LEU 309 HB3 0.03 -0.00 0.10 -0.04 1.64 1.72 1dgeA1 LEU 309 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 1dgeA1 LEU 309 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1dgeA1 LEU 309 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.72 1dgeA1 PRO 310 HA -0.03 0.04 0.44 -0.51 4.44 4.38 1dgeA1 PRO 310 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 1dgeA1 PRO 310 HB3 -0.02 0.08 0.04 -0.04 2.02 2.09 1dgeA1 PRO 310 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1dgeA1 PRO 310 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1dgeA1 PRO 310 HD2 0.02 0.22 -0.22 -0.04 3.68 3.65 1dgeA1 PRO 310 HD3 0.02 0.09 0.10 -0.04 3.65 3.82 1dgeA1 ALA 311 H -0.05 0.54 -0.11 -0.55 8.40 8.23 1dgeA1 ALA 311 HA -0.04 -0.03 0.32 -0.75 4.34 3.84 1dgeA1 ALA 311 HB3 -0.06 0.05 -0.16 -0.04 1.41 1.20 1dgeA1 ALA 312 H -0.19 0.72 -0.23 -0.55 8.40 8.15 1dgeA1 ALA 312 HA -0.24 -0.06 0.37 -0.75 4.34 3.66 1dgeA1 ALA 312 HB3 -0.80 0.03 0.07 -0.04 1.41 0.67 1dgeA1 VAL 313 H -0.11 0.49 -0.19 -0.55 8.24 7.88 1dgeA1 VAL 313 HA -0.05 -0.03 0.42 -0.75 4.13 3.72 1dgeA1 VAL 313 HB -0.04 0.14 0.19 -0.04 2.12 2.37 1dgeA1 VAL 313 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1dgeA1 VAL 313 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 1dgeA1 GLY 314 H -0.05 0.58 -0.05 -0.55 8.43 8.37 1dgeA1 GLY 314 HA2 -0.02 0.15 0.41 -0.51 4.01 4.03 1dgeA1 GLY 314 HA3 -0.02 0.01 0.27 -0.51 4.01 3.75 1dgeA1 LEU 315 H -0.05 0.54 -0.27 -0.55 8.37 8.04 1dgeA1 LEU 315 HA -0.02 0.02 0.45 -0.75 4.35 4.05 1dgeA1 LEU 315 HB2 -0.04 0.08 0.09 -0.04 1.64 1.73 1dgeA1 LEU 315 HB3 -0.04 0.10 0.11 -0.04 1.64 1.77 1dgeA1 LEU 315 HG -0.01 -0.03 -0.12 -0.04 1.64 1.45 1dgeA1 LEU 315 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1dgeA1 LEU 315 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1dgeA1 ARG 316 H -0.03 0.44 -0.15 -0.55 8.46 8.17 1dgeA1 ARG 316 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 1dgeA1 ARG 316 HB2 0.00 0.02 0.12 -0.04 1.90 2.01 1dgeA1 ARG 316 HB3 -0.02 0.21 0.16 -0.04 1.80 2.11 1dgeA1 ARG 316 HG2 0.01 0.01 -0.23 -0.04 1.67 1.42 1dgeA1 ARG 316 HG3 -0.04 -0.04 -0.40 -0.04 1.67 1.14 1dgeA1 ARG 316 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.15 1dgeA1 ARG 316 HD3 0.00 -0.08 0.11 -0.04 3.22 3.21 1dgeA1 VAL 317 H -0.04 0.53 -0.15 -0.55 8.24 8.04 1dgeA1 VAL 317 HA -0.09 -0.05 0.39 -0.75 4.13 3.63 1dgeA1 VAL 317 HB -0.03 0.17 0.18 -0.04 2.12 2.39 1dgeA1 VAL 317 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 1dgeA1 VAL 317 HG23 -0.05 0.07 -0.05 -0.04 0.95 0.88 1dgeA1 LEU 318 H -0.03 0.51 -0.22 -0.55 8.37 8.08 1dgeA1 LEU 318 HA -0.04 -0.00 0.43 -0.75 4.35 3.99 1dgeA1 LEU 318 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 1dgeA1 LEU 318 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.57 1dgeA1 LEU 318 HG -0.01 0.32 0.13 -0.04 1.64 2.05 1dgeA1 LEU 318 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1dgeA1 LEU 318 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1dgeA1 ASP 319 H -0.02 0.42 -0.11 -0.55 8.40 8.14 1dgeA1 ASP 319 HA -0.01 0.03 0.47 -0.75 4.63 4.36 1dgeA1 ASP 319 HB2 -0.01 0.05 0.17 -0.04 2.71 2.87 1dgeA1 ASP 319 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 1dgeA1 VAL 320 H -0.05 0.83 -0.07 -0.55 8.24 8.41 1dgeA1 VAL 320 HA -0.02 0.00 0.46 -0.75 4.13 3.82 1dgeA1 VAL 320 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 1dgeA1 VAL 320 HG13 -0.08 0.05 0.02 -0.04 0.97 0.93 1dgeA1 VAL 320 HG23 -0.22 -0.00 -0.07 -0.04 0.95 0.62 1dgeA1 VAL 321 H -0.06 0.59 -0.09 -0.55 8.24 8.13 1dgeA1 VAL 321 HA -0.05 -0.06 0.31 -0.75 4.13 3.58 1dgeA1 VAL 321 HB -0.06 0.08 0.12 -0.04 2.12 2.22 1dgeA1 VAL 321 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.61 1dgeA1 VAL 321 HG23 -0.07 0.06 0.01 -0.04 0.95 0.91 1dgeA1 GLN 322 H -0.03 0.48 -0.28 -0.55 8.47 8.08 1dgeA1 GLN 322 HA -0.03 -0.04 0.39 -0.75 4.36 3.93 1dgeA1 GLN 322 HB2 -0.02 0.33 0.24 -0.04 2.15 2.66 1dgeA1 GLN 322 HB3 -0.01 0.00 0.22 -0.04 2.02 2.19 1dgeA1 GLN 322 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1dgeA1 GLN 322 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.32 1dgeA1 GLN 322 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1dgeA1 GLN 322 HE22 -0.03 -0.06 0.01 -0.04 7.69 7.58 1dgeA1 ARG 323 H -0.01 0.60 0.09 -0.55 8.46 8.59 1dgeA1 ARG 323 HA -0.00 0.03 0.32 -0.75 4.34 3.93 1dgeA1 ARG 323 HB2 0.01 -0.02 -0.03 -0.04 1.90 1.82 1dgeA1 ARG 323 HB3 0.01 -0.03 0.11 -0.04 1.80 1.84 1dgeA1 ARG 323 HG2 0.01 0.14 0.07 -0.04 1.67 1.84 1dgeA1 ARG 323 HG3 0.01 -0.05 0.13 -0.04 1.67 1.72 1dgeA1 ARG 323 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1dgeA1 ARG 323 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1dgeA1 ASP 324 H 0.00 0.48 0.04 -0.55 8.40 8.37 1dgeA1 ASP 324 HA 0.01 0.07 0.44 -0.75 4.63 4.40 1dgeA1 ASP 324 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 1dgeA1 ASP 324 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 1dgeA1 GLY 325 H -0.01 0.41 -0.99 -0.55 8.43 7.30 1dgeA1 GLY 325 HA2 -0.02 0.06 0.42 -0.51 4.01 3.97 1dgeA1 GLY 325 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.92 1dgeA1 LEU 326 H -0.02 0.54 -0.05 -0.55 8.37 8.29 1dgeA1 LEU 326 HA -0.02 0.11 0.51 -0.75 4.35 4.20 1dgeA1 LEU 326 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.60 1dgeA1 LEU 326 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 1dgeA1 LEU 326 HG -0.01 0.03 -0.16 -0.04 1.64 1.45 1dgeA1 LEU 326 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.71 1dgeA1 LEU 326 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 1dgeA1 VAL 327 H -0.04 0.19 -0.30 -0.55 8.24 7.54 1dgeA1 VAL 327 HA -0.05 0.15 0.46 -0.75 4.13 3.94 1dgeA1 VAL 327 HB -0.05 0.03 -0.06 -0.04 2.12 2.01 1dgeA1 VAL 327 HG13 -0.06 -0.00 -0.37 -0.04 0.97 0.50 1dgeA1 VAL 327 HG23 -0.09 -0.02 -0.17 -0.04 0.95 0.63 1dgeA1 ALA 328 H -0.02 0.26 -0.33 -0.55 8.40 7.76 1dgeA1 ALA 328 HA -0.02 0.17 0.69 -0.75 4.34 4.42 1dgeA1 ALA 328 HB3 -0.01 0.05 0.09 -0.04 1.41 1.49 1dgeA1 ARG 329 H -0.02 0.38 0.03 -0.55 8.46 8.30 1dgeA1 ARG 329 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 1dgeA1 ARG 329 HB2 -0.01 0.07 0.26 -0.04 1.90 2.18 1dgeA1 ARG 329 HB3 -0.02 0.19 0.10 -0.04 1.80 2.03 1dgeA1 ARG 329 HG2 -0.00 -0.11 0.10 -0.04 1.67 1.61 1dgeA1 ARG 329 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.71 1dgeA1 ARG 329 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 1dgeA1 ARG 329 HD3 -0.00 0.30 0.12 -0.04 3.22 3.60 1dgeA1 ALA 330 H -0.03 0.49 -0.38 -0.55 8.40 7.94 1dgeA1 ALA 330 HA -0.04 0.03 0.29 -0.75 4.34 3.87 1dgeA1 ALA 330 HB3 -0.04 0.07 0.03 -0.04 1.41 1.43 1dgeA1 ASN 331 H -0.02 0.41 -0.52 -0.55 8.53 7.85 1dgeA1 ASN 331 HA -0.02 0.02 0.55 -0.75 4.76 4.56 1dgeA1 ASN 331 HB2 -0.01 0.18 0.18 -0.04 2.88 3.18 1dgeA1 ASN 331 HB3 -0.01 -0.05 -0.04 -0.04 2.79 2.64 1dgeA1 ASN 331 HD21 -0.02 0.25 0.17 -0.04 7.03 7.39 1dgeA1 ASN 331 HD22 -0.02 -0.03 0.20 -0.04 7.74 7.85 1dgeA1 VAL 332 H -0.01 0.46 0.03 -0.55 8.24 8.16 1dgeA1 VAL 332 HA -0.01 0.09 0.62 -0.75 4.13 4.07 1dgeA1 VAL 332 HB -0.01 0.02 0.21 -0.04 2.12 2.31 1dgeA1 VAL 332 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1dgeA1 VAL 332 HG23 -0.00 0.04 0.01 -0.04 0.95 0.95 1dgeA1 MET 333 H -0.01 0.69 0.16 -0.55 8.47 8.75 1dgeA1 MET 333 HA -0.01 -0.03 0.33 -0.75 4.52 4.06 1dgeA1 MET 333 HB2 -0.03 0.14 -0.00 -0.04 2.15 2.22 1dgeA1 MET 333 HB3 -0.03 -0.03 -0.12 -0.04 2.03 1.81 1dgeA1 MET 333 HG2 -0.01 0.03 0.01 -0.04 2.63 2.62 1dgeA1 MET 333 HG3 -0.01 0.15 -0.13 -0.04 2.56 2.53 1dgeA1 MET 333 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 1dgeA1 GLY 334 H -0.03 0.28 -0.61 -0.55 8.43 7.53 1dgeA1 GLY 334 HA2 -0.05 0.01 0.11 -0.51 4.01 3.57 1dgeA1 GLY 334 HA3 -0.03 0.18 0.13 -0.51 4.01 3.78 1dgeA1 ASP 335 H -0.01 0.40 -0.57 -0.55 8.40 7.67 1dgeA1 ASP 335 HA -0.01 0.02 0.56 -0.75 4.63 4.45 1dgeA1 ASP 335 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1dgeA1 ASP 335 HB3 -0.00 0.15 0.21 -0.04 2.70 3.02 1dgeA1 ARG 336 H -0.01 0.43 -0.13 -0.55 8.46 8.19 1dgeA1 ARG 336 HA 0.01 0.00 0.43 -0.75 4.34 4.03 1dgeA1 ARG 336 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1dgeA1 ARG 336 HB3 0.00 0.07 0.18 -0.04 1.80 2.01 1dgeA1 ARG 336 HG2 0.02 -0.00 -0.24 -0.04 1.67 1.40 1dgeA1 ARG 336 HG3 0.01 -0.02 0.03 -0.04 1.67 1.66 1dgeA1 ARG 336 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1dgeA1 ARG 336 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1dgeA1 LEU 337 H -0.01 0.67 -0.07 -0.55 8.37 8.41 1dgeA1 LEU 337 HA 0.02 -0.03 0.29 -0.75 4.35 3.87 1dgeA1 LEU 337 HB2 -0.05 0.07 0.00 -0.04 1.64 1.62 1dgeA1 LEU 337 HB3 -0.05 0.11 -0.06 -0.04 1.64 1.60 1dgeA1 LEU 337 HG -0.05 -0.05 -0.04 -0.04 1.64 1.46 1dgeA1 LEU 337 HD13 -0.23 0.01 -0.11 -0.04 0.93 0.55 1dgeA1 LEU 337 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1dgeA1 ARG 338 H -0.01 0.47 -0.31 -0.55 8.46 8.06 1dgeA1 ARG 338 HA -0.00 -0.00 0.30 -0.75 4.34 3.89 1dgeA1 ARG 338 HB2 -0.01 0.05 0.04 -0.04 1.90 1.93 1dgeA1 ARG 338 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1dgeA1 ARG 338 HG2 0.00 -0.01 -0.59 -0.04 1.67 1.03 1dgeA1 ARG 338 HG3 -0.00 -0.06 -0.05 -0.04 1.67 1.52 1dgeA1 ARG 338 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1dgeA1 ARG 338 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.12 1dgeA1 ARG 339 H 0.00 0.60 -0.09 -0.55 8.46 8.42 1dgeA1 ARG 339 HA 0.01 0.00 0.41 -0.75 4.34 4.01 1dgeA1 ARG 339 HB2 0.01 0.14 0.16 -0.04 1.90 2.17 1dgeA1 ARG 339 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 1dgeA1 ARG 339 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1dgeA1 ARG 339 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 1dgeA1 ARG 339 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1dgeA1 ARG 339 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1dgeA1 GLY 340 H 0.02 0.47 -0.16 -0.55 8.43 8.21 1dgeA1 GLY 340 HA2 0.02 -0.02 0.38 -0.51 4.01 3.89 1dgeA1 GLY 340 HA3 0.03 0.06 0.28 -0.51 4.01 3.88 1dgeA1 LEU 341 H 0.02 0.65 -0.14 -0.55 8.37 8.35 1dgeA1 LEU 341 HA 0.04 -0.03 0.37 -0.75 4.35 3.97 1dgeA1 LEU 341 HB2 0.01 0.27 0.20 -0.04 1.64 2.07 1dgeA1 LEU 341 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 1dgeA1 LEU 341 HG 0.03 0.15 0.01 -0.04 1.64 1.79 1dgeA1 LEU 341 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.75 1dgeA1 LEU 341 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 1dgeA1 LEU 342 H 0.02 0.58 -0.14 -0.55 8.37 8.27 1dgeA1 LEU 342 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 1dgeA1 LEU 342 HB2 0.01 0.16 0.17 -0.04 1.64 1.94 1dgeA1 LEU 342 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 1dgeA1 LEU 342 HG 0.01 0.06 0.03 -0.04 1.64 1.69 1dgeA1 LEU 342 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1dgeA1 LEU 342 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1dgeA1 ASP 343 H 0.02 0.44 -0.22 -0.55 8.40 8.10 1dgeA1 ASP 343 HA 0.01 0.00 0.46 -0.75 4.63 4.34 1dgeA1 ASP 343 HB2 0.02 0.14 0.22 -0.04 2.71 3.05 1dgeA1 ASP 343 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 1dgeA1 LEU 344 H 0.06 0.64 -0.01 -0.55 8.37 8.51 1dgeA1 LEU 344 HA 0.15 -0.04 0.37 -0.75 4.35 4.07 1dgeA1 LEU 344 HB2 0.09 0.14 0.24 -0.04 1.64 2.07 1dgeA1 LEU 344 HB3 0.16 -0.04 -0.03 -0.04 1.64 1.69 1dgeA1 LEU 344 HG 0.19 -0.04 -0.01 -0.04 1.64 1.74 1dgeA1 LEU 344 HD13 0.18 -0.01 0.04 -0.04 0.93 1.10 1dgeA1 LEU 344 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1dgeA1 MET 345 H 0.06 0.49 -0.28 -0.55 8.47 8.20 1dgeA1 MET 345 HA 0.10 -0.01 0.35 -0.75 4.52 4.21 1dgeA1 MET 345 HB2 0.04 -0.08 0.04 -0.04 2.15 2.11 1dgeA1 MET 345 HB3 0.03 0.22 0.11 -0.04 2.03 2.35 1dgeA1 MET 345 HG2 0.03 0.01 -0.17 -0.04 2.63 2.45 1dgeA1 MET 345 HG3 0.04 0.12 -0.03 -0.04 2.56 2.64 1dgeA1 MET 345 HE3 0.00 0.03 -0.18 -0.04 2.10 1.91 1dgeA1 GLU 346 H 0.01 0.42 -0.31 -0.55 8.60 8.18 1dgeA1 GLU 346 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 1dgeA1 GLU 346 HB2 -0.01 0.07 0.24 -0.04 2.09 2.35 1dgeA1 GLU 346 HB3 -0.04 -0.05 0.00 -0.04 1.99 1.86 1dgeA1 GLU 346 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.26 1dgeA1 GLU 346 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1dgeA1 ARG 347 H -0.08 0.38 -0.14 -0.55 8.46 8.08 1dgeA1 ARG 347 HA -0.25 -0.03 0.49 -0.75 4.34 3.80 1dgeA1 ARG 347 HB2 -0.22 -0.01 0.11 -0.04 1.90 1.73 1dgeA1 ARG 347 HB3 -0.49 0.12 0.23 -0.04 1.80 1.61 1dgeA1 ARG 347 HG2 -1.73 -0.03 -0.07 -0.04 1.67 -0.20 1dgeA1 ARG 347 HG3 -0.53 -0.03 0.04 -0.04 1.67 1.11 1dgeA1 ARG 347 HD2 -0.16 -0.02 -0.01 -0.04 3.22 2.99 1dgeA1 ARG 347 HD3 -0.21 -0.05 -0.01 -0.04 3.22 2.91 1dgeA1 PHE 348 H 0.05 0.66 0.08 -0.55 8.34 8.58 1dgeA1 PHE 348 HA 0.01 0.14 1.01 -0.75 4.62 5.02 1dgeA1 PHE 348 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 1dgeA1 PHE 348 HB3 0.02 -0.12 0.04 -0.04 3.06 2.95 1dgeA1 PHE 348 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 1dgeA1 PHE 348 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.31 1dgeA1 PHE 348 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1dgeA1 ASP 349 H 0.12 0.13 0.17 -0.55 8.40 8.27 1dgeA1 ASP 349 HA 0.07 0.23 0.40 -0.75 4.63 4.57 1dgeA1 ASP 349 HB2 0.06 0.01 0.04 -0.04 2.71 2.78 1dgeA1 ASP 349 HB3 0.05 -0.11 0.09 -0.04 2.70 2.69 1dgeA1 CYS 350 H 0.13 -0.01 -0.23 -0.55 8.50 7.84 1dgeA1 CYS 350 HA 0.06 0.42 0.50 -0.75 4.58 4.80 1dgeA1 CYS 350 HB2 0.04 -0.14 0.04 -0.04 2.97 2.87 1dgeA1 CYS 350 HB3 0.05 0.02 0.08 -0.04 2.97 3.08 1dgeA1 ILE 351 H 0.11 0.20 -0.32 -0.55 8.25 7.69 1dgeA1 ILE 351 HA 0.06 -0.07 0.36 -0.75 4.18 3.77 1dgeA1 ILE 351 HB 0.09 0.22 0.09 -0.04 1.89 2.25 1dgeA1 ILE 351 HG12 0.07 -0.05 -0.10 -0.04 1.49 1.36 1dgeA1 ILE 351 HG13 0.07 -0.11 -0.11 -0.04 1.21 1.01 1dgeA1 ILE 351 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1dgeA1 ILE 351 HD13 0.14 0.04 -0.19 -0.04 0.88 0.83 1dgeA1 GLY 352 H 0.03 0.41 0.29 -0.55 8.43 8.61 1dgeA1 GLY 352 HA2 0.06 0.15 0.76 -0.51 4.01 4.47 1dgeA1 GLY 352 HA3 0.10 0.01 0.30 -0.51 4.01 3.91 1dgeA1 ASP 353 H -0.10 0.10 0.15 -0.55 8.40 8.00 1dgeA1 ASP 353 HA -0.19 0.11 0.48 -0.75 4.63 4.28 1dgeA1 ASP 353 HB2 -1.38 0.12 -0.32 -0.04 2.71 1.10 1dgeA1 ASP 353 HB3 -0.52 -0.07 -0.06 -0.04 2.70 2.01 1dgeA1 VAL 354 H -0.09 0.26 0.12 -0.55 8.24 7.99 1dgeA1 VAL 354 HA -0.03 0.36 1.07 -0.75 4.13 4.78 1dgeA1 VAL 354 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 1dgeA1 VAL 354 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1dgeA1 VAL 354 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 1dgeA1 ARG 355 H -0.02 0.57 0.35 -0.55 8.46 8.80 1dgeA1 ARG 355 HA -0.01 0.18 0.82 -0.75 4.34 4.58 1dgeA1 ARG 355 HB2 0.01 -0.11 0.21 -0.04 1.90 1.98 1dgeA1 ARG 355 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.75 1dgeA1 ARG 355 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.48 1dgeA1 ARG 355 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 1dgeA1 ARG 355 HD2 0.10 -0.09 0.10 -0.04 3.22 3.30 1dgeA1 ARG 355 HD3 0.07 -0.09 -0.03 -0.04 3.22 3.12 1dgeA1 GLY 356 H 0.00 0.12 0.22 -0.55 8.43 8.23 1dgeA1 GLY 356 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.74 1dgeA1 GLY 356 HA3 -0.01 0.31 1.03 -0.51 4.01 4.83 1dgeA1 ARG 357 H -0.02 0.55 0.14 -0.55 8.46 8.58 1dgeA1 ARG 357 HA -0.01 0.09 0.63 -0.75 4.34 4.31 1dgeA1 ARG 357 HB2 -0.00 -0.12 -0.23 -0.04 1.90 1.51 1dgeA1 ARG 357 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 1dgeA1 ARG 357 HG2 -0.00 0.20 0.04 -0.04 1.67 1.86 1dgeA1 ARG 357 HG3 -0.00 0.00 0.14 -0.04 1.67 1.77 1dgeA1 ARG 357 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1dgeA1 ARG 357 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 1dgeA1 GLY 358 H -0.02 0.10 0.05 -0.55 8.43 8.02 1dgeA1 GLY 358 HA2 -0.03 0.07 0.27 -0.51 4.01 3.82 1dgeA1 GLY 358 HA3 -0.03 -0.01 0.20 -0.51 4.01 3.67 1dgeA1 LEU 359 H -0.05 0.27 0.23 -0.55 8.37 8.28 1dgeA1 LEU 359 HA -0.08 0.07 0.60 -0.75 4.35 4.18 1dgeA1 LEU 359 HB2 -0.06 -0.02 0.17 -0.04 1.64 1.68 1dgeA1 LEU 359 HB3 -0.10 0.06 0.22 -0.04 1.64 1.78 1dgeA1 LEU 359 HG -0.13 -0.01 -0.07 -0.04 1.64 1.40 1dgeA1 LEU 359 HD13 -0.08 0.01 -0.23 -0.04 0.93 0.60 1dgeA1 LEU 359 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1dgeA1 LEU 360 H -0.04 0.49 -0.66 -0.55 8.37 7.61 1dgeA1 LEU 360 HA -0.05 0.27 0.99 -0.75 4.35 4.80 1dgeA1 LEU 360 HB2 -0.03 0.04 -0.06 -0.04 1.64 1.55 1dgeA1 LEU 360 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 1dgeA1 LEU 360 HG -0.02 0.00 -0.14 -0.04 1.64 1.44 1dgeA1 LEU 360 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.85 1dgeA1 LEU 360 HD23 -0.00 -0.05 -0.13 -0.04 0.89 0.67 1dgeA1 LEU 361 H -0.06 0.45 0.07 -0.55 8.37 8.27 1dgeA1 LEU 361 HA -0.02 0.21 0.93 -0.75 4.35 4.72 1dgeA1 LEU 361 HB2 -0.06 0.01 0.04 -0.04 1.64 1.58 1dgeA1 LEU 361 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.47 1dgeA1 LEU 361 HG -0.02 -0.04 -0.11 -0.04 1.64 1.42 1dgeA1 LEU 361 HD13 -0.02 0.04 -0.30 -0.04 0.93 0.60 1dgeA1 LEU 361 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1dgeA1 GLY 362 H -0.01 0.60 0.33 -0.55 8.43 8.81 1dgeA1 GLY 362 HA2 0.03 0.37 0.92 -0.51 4.01 4.82 1dgeA1 GLY 362 HA3 0.00 0.02 0.23 -0.51 4.01 3.75 1dgeA1 VAL 363 H 0.10 0.37 0.26 -0.55 8.24 8.42 1dgeA1 VAL 363 HA 0.02 0.33 1.12 -0.75 4.13 4.84 1dgeA1 VAL 363 HB 0.19 -0.08 0.18 -0.04 2.12 2.38 1dgeA1 VAL 363 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 1dgeA1 VAL 363 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 1dgeA1 GLU 364 H -0.04 0.81 0.32 -0.55 8.60 9.15 1dgeA1 GLU 364 HA 0.01 0.23 1.10 -0.75 4.29 4.88 1dgeA1 GLU 364 HB2 0.02 0.03 -0.04 -0.04 2.09 2.06 1dgeA1 GLU 364 HB3 -0.14 -0.06 0.15 -0.04 1.99 1.90 1dgeA1 GLU 364 HG2 0.19 -0.05 -0.20 -0.04 2.34 2.24 1dgeA1 GLU 364 HG3 0.09 0.14 -0.31 -0.04 2.34 2.22 1dgeA1 ILE 365 H -0.00 0.40 0.24 -0.55 8.25 8.34 1dgeA1 ILE 365 HA 0.06 0.06 0.36 -0.75 4.18 3.91 1dgeA1 ILE 365 HB -0.04 -0.06 0.15 -0.04 1.89 1.90 1dgeA1 ILE 365 HG12 0.11 0.03 -0.01 -0.04 1.49 1.57 1dgeA1 ILE 365 HG13 0.15 -0.05 -0.09 -0.04 1.21 1.19 1dgeA1 ILE 365 HG23 0.03 -0.04 -0.22 -0.04 0.93 0.65 1dgeA1 ILE 365 HD13 0.12 -0.02 -0.25 -0.04 0.88 0.68 1dgeA1 VAL 366 H 0.05 1.03 0.44 -0.55 8.24 9.21 1dgeA1 VAL 366 HA 0.05 -0.09 0.89 -0.75 4.13 4.23 1dgeA1 VAL 366 HB 0.10 0.08 -0.07 -0.04 2.12 2.18 1dgeA1 VAL 366 HG13 0.07 -0.04 -0.40 -0.04 0.97 0.57 1dgeA1 VAL 366 HG23 0.12 0.01 -0.34 -0.04 0.95 0.70 1dgeA1 LYS 367 H 0.03 1.42 0.33 -0.55 8.42 9.65 1dgeA1 LYS 367 HA 0.03 0.01 0.43 -0.75 4.32 4.03 1dgeA1 LYS 367 HB2 0.02 0.01 -0.11 -0.04 1.87 1.74 1dgeA1 LYS 367 HB3 0.02 -0.09 0.05 -0.04 1.79 1.72 1dgeA1 LYS 367 HG2 0.02 -0.03 -0.17 -0.04 1.46 1.23 1dgeA1 LYS 367 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 1dgeA1 LYS 367 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1dgeA1 LYS 367 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1dgeA1 LYS 367 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1dgeA1 LYS 367 HE3 0.01 0.08 -0.07 -0.04 2.99 2.97 1dgeA1 ASP 368 H 0.03 0.08 -0.01 -0.55 8.40 7.96 1dgeA1 ASP 368 HA 0.04 0.24 0.37 -0.75 4.63 4.53 1dgeA1 ASP 368 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 1dgeA1 ASP 368 HB3 0.02 0.17 -0.02 -0.04 2.70 2.82 1dgeA1 ARG 369 H 0.04 0.30 0.09 -0.55 8.46 8.35 1dgeA1 ARG 369 HA 0.07 0.12 0.37 -0.75 4.34 4.14 1dgeA1 ARG 369 HB2 0.04 -0.04 0.17 -0.04 1.90 2.02 1dgeA1 ARG 369 HB3 0.04 0.02 -0.00 -0.04 1.80 1.81 1dgeA1 ARG 369 HG2 0.08 0.04 0.13 -0.04 1.67 1.88 1dgeA1 ARG 369 HG3 0.06 0.11 0.08 -0.04 1.67 1.88 1dgeA1 ARG 369 HD2 0.04 -0.11 0.05 -0.04 3.22 3.16 1dgeA1 ARG 369 HD3 0.04 -0.02 0.05 -0.04 3.22 3.25 1dgeA1 ARG 370 H 0.02 0.02 -0.19 -0.55 8.46 7.75 1dgeA1 ARG 370 HA 0.00 0.13 0.40 -0.75 4.34 4.13 1dgeA1 ARG 370 HB2 0.00 -0.03 0.04 -0.04 1.90 1.86 1dgeA1 ARG 370 HB3 -0.00 0.04 0.06 -0.04 1.80 1.86 1dgeA1 ARG 370 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 1dgeA1 ARG 370 HG3 0.01 -0.08 0.07 -0.04 1.67 1.64 1dgeA1 ARG 370 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1dgeA1 ARG 370 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1dgeA1 THR 371 H 0.00 -0.01 -0.08 -0.55 8.28 7.64 1dgeA1 THR 371 HA -0.02 0.11 0.49 -0.75 4.39 4.22 1dgeA1 THR 371 HB -0.00 -0.08 -0.11 -0.04 4.32 4.08 1dgeA1 THR 371 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1dgeA1 LYS 372 H 0.01 0.74 -0.09 -0.55 8.42 8.52 1dgeA1 LYS 372 HA 0.04 -0.04 0.21 -0.75 4.32 3.77 1dgeA1 LYS 372 HB2 -0.10 0.20 -0.39 -0.04 1.87 1.54 1dgeA1 LYS 372 HB3 -0.14 -0.08 0.21 -0.04 1.79 1.74 1dgeA1 LYS 372 HG2 0.11 -0.10 0.03 -0.04 1.46 1.46 1dgeA1 LYS 372 HG3 0.04 0.30 0.08 -0.04 1.46 1.83 1dgeA1 LYS 372 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 1dgeA1 LYS 372 HD3 -0.06 0.09 0.03 -0.04 1.68 1.70 1dgeA1 LYS 372 HE2 -0.21 0.02 0.01 -0.04 2.99 2.77 1dgeA1 LYS 372 HE3 -0.55 -0.08 0.03 -0.04 2.99 2.36 1dgeA1 GLU 373 H 0.01 -0.02 -0.02 -0.55 8.60 8.03 1dgeA1 GLU 373 HA -0.00 0.30 0.74 -0.75 4.29 4.58 1dgeA1 GLU 373 HB2 0.00 -0.05 -0.03 -0.04 2.09 1.98 1dgeA1 GLU 373 HB3 0.01 -0.10 -0.00 -0.04 1.99 1.86 1dgeA1 GLU 373 HG2 0.00 0.08 0.05 -0.04 2.34 2.43 1dgeA1 GLU 373 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 1dgeA1 PRO 374 HA 0.03 0.08 0.51 -0.51 4.44 4.55 1dgeA1 PRO 374 HB2 0.01 -0.07 -0.07 -0.04 2.28 2.11 1dgeA1 PRO 374 HB3 0.02 0.14 -0.09 -0.04 2.02 2.05 1dgeA1 PRO 374 HG2 0.01 -0.03 0.01 -0.04 2.03 1.97 1dgeA1 PRO 374 HG3 0.02 0.13 -0.26 -0.04 2.03 1.87 1dgeA1 PRO 374 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1dgeA1 PRO 374 HD3 0.01 0.47 0.13 -0.04 3.65 4.21 1dgeA1 ALA 375 H 0.02 0.30 0.16 -0.55 8.40 8.33 1dgeA1 ALA 375 HA 0.01 0.14 0.66 -0.75 4.34 4.40 1dgeA1 ALA 375 HB3 0.01 0.02 -0.16 -0.04 1.41 1.25 1dgeA1 ASP 376 H 0.00 0.35 0.18 -0.55 8.40 8.38 1dgeA1 ASP 376 HA -0.01 0.03 0.35 -0.75 4.63 4.24 1dgeA1 ASP 376 HB2 -0.00 0.02 0.20 -0.04 2.71 2.88 1dgeA1 ASP 376 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1dgeA1 GLY 377 H -0.02 0.16 0.21 -0.55 8.43 8.23 1dgeA1 GLY 377 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 1dgeA1 GLY 377 HA3 -0.01 0.17 0.34 -0.51 4.01 4.00 1dgeA1 LEU 378 H -0.01 0.24 -0.78 -0.55 8.37 7.27 1dgeA1 LEU 378 HA 0.00 0.20 0.50 -0.75 4.35 4.30 1dgeA1 LEU 378 HB2 0.01 0.09 -0.04 -0.04 1.64 1.66 1dgeA1 LEU 378 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 1dgeA1 LEU 378 HG 0.02 -0.07 -0.23 -0.04 1.64 1.32 1dgeA1 LEU 378 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1dgeA1 LEU 378 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1dgeA1 GLY 379 H -0.02 0.19 -0.11 -0.55 8.43 7.94 1dgeA1 GLY 379 HA2 0.04 0.10 0.29 -0.51 4.01 3.92 1dgeA1 GLY 379 HA3 -0.12 0.08 0.21 -0.51 4.01 3.67 1dgeA1 ALA 380 H -0.02 0.09 -0.39 -0.55 8.40 7.54 1dgeA1 ALA 380 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1dgeA1 ALA 380 HB3 -0.01 0.06 0.04 -0.04 1.41 1.45 1dgeA1 LYS 381 H 0.02 0.27 -0.54 -0.55 8.42 7.61 1dgeA1 LYS 381 HA 0.01 0.06 0.50 -0.75 4.32 4.13 1dgeA1 LYS 381 HB2 0.01 0.28 0.28 -0.04 1.87 2.39 1dgeA1 LYS 381 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1dgeA1 LYS 381 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 1dgeA1 LYS 381 HG3 0.00 0.03 0.11 -0.04 1.46 1.56 1dgeA1 LYS 381 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.68 1dgeA1 LYS 381 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1dgeA1 LYS 381 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.93 1dgeA1 LYS 381 HE3 -0.00 0.32 0.14 -0.04 2.99 3.41 1dgeA1 ILE 382 H 0.07 0.55 -0.03 -0.55 8.25 8.29 1dgeA1 ILE 382 HA -0.01 0.10 0.27 -0.75 4.18 3.79 1dgeA1 ILE 382 HB 0.35 0.03 0.07 -0.04 1.89 2.30 1dgeA1 ILE 382 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.40 1dgeA1 ILE 382 HG13 0.04 0.22 0.06 -0.04 1.21 1.49 1dgeA1 ILE 382 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.58 1dgeA1 ILE 382 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.74 1dgeA1 THR 383 H 0.17 0.53 -0.30 -0.55 8.28 8.13 1dgeA1 THR 383 HA 0.09 0.01 0.41 -0.75 4.39 4.14 1dgeA1 THR 383 HB 0.10 0.05 0.05 -0.04 4.32 4.48 1dgeA1 THR 383 HG23 0.11 -0.02 -0.10 -0.04 1.22 1.16 1dgeA1 ARG 384 H 0.03 0.46 -0.34 -0.55 8.46 8.07 1dgeA1 ARG 384 HA 0.01 -0.02 0.48 -0.75 4.34 4.05 1dgeA1 ARG 384 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 1dgeA1 ARG 384 HB3 0.00 0.17 0.24 -0.04 1.80 2.18 1dgeA1 ARG 384 HG2 -0.01 -0.06 -0.07 -0.04 1.67 1.49 1dgeA1 ARG 384 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1dgeA1 ARG 384 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 1dgeA1 ARG 384 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1dgeA1 GLU 385 H -0.01 0.75 -0.03 -0.55 8.60 8.76 1dgeA1 GLU 385 HA -0.02 0.01 0.41 -0.75 4.29 3.93 1dgeA1 GLU 385 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1dgeA1 GLU 385 HB3 -0.04 -0.08 0.04 -0.04 1.99 1.87 1dgeA1 GLU 385 HG2 -0.01 0.10 -0.01 -0.04 2.34 2.37 1dgeA1 GLU 385 HG3 -0.02 0.05 -0.14 -0.04 2.34 2.18 1dgeA1 CYS 386 H -0.04 0.48 -0.29 -0.55 8.50 8.10 1dgeA1 CYS 386 HA -0.08 -0.00 0.35 -0.75 4.58 4.09 1dgeA1 CYS 386 HB2 -0.06 0.09 0.19 -0.04 2.97 3.14 1dgeA1 CYS 386 HB3 -0.10 0.09 0.04 -0.04 2.97 2.95 1dgeA1 MET 387 H -0.02 0.47 -0.16 -0.55 8.47 8.22 1dgeA1 MET 387 HA -0.02 -0.05 0.30 -0.75 4.52 4.00 1dgeA1 MET 387 HB2 0.00 0.16 0.20 -0.04 2.15 2.48 1dgeA1 MET 387 HB3 -0.00 0.08 0.11 -0.04 2.03 2.18 1dgeA1 MET 387 HG2 0.01 -0.01 -0.00 -0.04 2.63 2.59 1dgeA1 MET 387 HG3 0.00 -0.03 -0.08 -0.04 2.56 2.41 1dgeA1 MET 387 HE3 0.01 -0.03 -0.12 -0.04 2.10 1.92 1dgeA1 ASN 388 H -0.02 0.51 -0.14 -0.55 8.53 8.33 1dgeA1 ASN 388 HA -0.01 -0.03 0.37 -0.75 4.76 4.33 1dgeA1 ASN 388 HB2 -0.02 0.08 0.07 -0.04 2.88 2.97 1dgeA1 ASN 388 HB3 -0.02 -0.06 0.08 -0.04 2.79 2.75 1dgeA1 ASN 388 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.87 1dgeA1 ASN 388 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1dgeA1 LEU 389 H -0.03 0.46 -0.32 -0.55 8.37 7.92 1dgeA1 LEU 389 HA -0.02 0.07 0.70 -0.75 4.35 4.34 1dgeA1 LEU 389 HB2 -0.05 0.05 0.10 -0.04 1.64 1.69 1dgeA1 LEU 389 HB3 -0.04 -0.11 0.16 -0.04 1.64 1.61 1dgeA1 LEU 389 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 1dgeA1 LEU 389 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1dgeA1 LEU 389 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 1dgeA1 GLY 390 H -0.03 0.52 -0.20 -0.55 8.43 8.17 1dgeA1 GLY 390 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 1dgeA1 GLY 390 HA3 -0.01 0.13 0.72 -0.51 4.01 4.34 1dgeA1 LEU 391 H -0.06 0.53 -0.08 -0.55 8.37 8.21 1dgeA1 LEU 391 HA -0.14 0.14 0.99 -0.75 4.35 4.59 1dgeA1 LEU 391 HB2 -0.15 0.02 -0.08 -0.04 1.64 1.39 1dgeA1 LEU 391 HB3 -0.14 -0.07 0.00 -0.04 1.64 1.39 1dgeA1 LEU 391 HG -0.40 -0.03 0.02 -0.04 1.64 1.19 1dgeA1 LEU 391 HD13 -0.24 -0.02 -0.13 -0.04 0.93 0.51 1dgeA1 LEU 391 HD23 -0.51 0.02 -0.08 -0.04 0.89 0.29 1dgeA1 SER 392 H -0.06 0.61 0.16 -0.55 8.46 8.62 1dgeA1 SER 392 HA 0.00 0.17 0.80 -0.75 4.49 4.71 1dgeA1 SER 392 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.85 1dgeA1 SER 392 HB3 0.02 -0.13 0.12 -0.04 3.93 3.91 1dgeA1 MET 393 H 0.03 0.23 0.19 -0.55 8.47 8.38 1dgeA1 MET 393 HA 0.09 0.22 0.88 -0.75 4.52 4.97 1dgeA1 MET 393 HB2 0.06 -0.01 -0.08 -0.04 2.15 2.08 1dgeA1 MET 393 HB3 0.09 -0.04 0.07 -0.04 2.03 2.11 1dgeA1 MET 393 HG2 -0.06 -0.08 -0.55 -0.04 2.63 1.90 1dgeA1 MET 393 HG3 -0.22 0.03 -0.13 -0.04 2.56 2.20 1dgeA1 MET 393 HE3 -0.72 -0.01 -0.10 -0.04 2.10 1.24 1dgeA1 ASN 394 H 0.22 0.33 0.19 -0.55 8.53 8.72 1dgeA1 ASN 394 HA 0.09 0.12 0.79 -0.75 4.76 5.00 1dgeA1 ASN 394 HB2 0.04 0.08 -0.09 -0.04 2.88 2.87 1dgeA1 ASN 394 HB3 0.06 0.04 -0.05 -0.04 2.79 2.80 1dgeA1 ASN 394 HD21 -0.05 0.03 -0.07 -0.04 7.03 6.89 1dgeA1 ASN 394 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 1dgeA1 ILE 395 H -0.00 0.21 0.16 -0.55 8.25 8.07 1dgeA1 ILE 395 HA -0.16 0.33 1.28 -0.75 4.18 4.87 1dgeA1 ILE 395 HB -0.58 -0.02 -0.18 -0.04 1.89 1.06 1dgeA1 ILE 395 HG12 -0.25 -0.00 -0.38 -0.04 1.49 0.81 1dgeA1 ILE 395 HG13 -0.45 0.17 -0.18 -0.04 1.21 0.71 1dgeA1 ILE 395 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1dgeA1 ILE 395 HD13 -0.62 -0.04 -0.17 -0.04 0.88 0.01 1dgeA1 VAL 396 H -0.15 0.81 0.39 -0.55 8.24 8.74 1dgeA1 VAL 396 HA -0.10 0.18 1.09 -0.75 4.13 4.55 1dgeA1 VAL 396 HB -0.10 0.03 0.11 -0.04 2.12 2.12 1dgeA1 VAL 396 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 1dgeA1 VAL 396 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.80 1dgeA1 GLN 397 H -0.07 0.23 0.11 -0.55 8.47 8.19 1dgeA1 GLN 397 HA -0.07 0.23 0.94 -0.75 4.36 4.71 1dgeA1 GLN 397 HB2 -0.09 -0.06 -0.17 -0.04 2.15 1.79 1dgeA1 GLN 397 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 1dgeA1 GLN 397 HG2 -0.04 -0.08 -0.10 -0.04 2.40 2.14 1dgeA1 GLN 397 HG3 -0.03 0.09 -0.48 -0.04 2.39 1.93 1dgeA1 GLN 397 HE21 -0.02 0.12 -0.31 -0.04 6.97 6.72 1dgeA1 GLN 397 HE22 -0.03 0.01 -0.18 -0.04 7.69 7.45 1dgeA1 LEU 398 H -0.03 0.25 -0.01 -0.55 8.37 8.04 1dgeA1 LEU 398 HA -0.01 0.27 1.18 -0.75 4.35 5.03 1dgeA1 LEU 398 HB2 -0.02 -0.01 -0.05 -0.04 1.64 1.51 1dgeA1 LEU 398 HB3 0.00 0.12 0.08 -0.04 1.64 1.80 1dgeA1 LEU 398 HG 0.00 0.08 0.03 -0.04 1.64 1.71 1dgeA1 LEU 398 HD13 -0.04 -0.06 -0.34 -0.04 0.93 0.44 1dgeA1 LEU 398 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1dgeA1 PRO 399 HA 0.01 0.01 0.45 -0.51 4.44 4.40 1dgeA1 PRO 399 HB2 0.03 0.05 0.00 -0.04 2.28 2.32 1dgeA1 PRO 399 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1dgeA1 PRO 399 HG2 0.03 0.08 0.10 -0.04 2.03 2.21 1dgeA1 PRO 399 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 1dgeA1 PRO 399 HD2 0.02 0.15 0.25 -0.04 3.68 4.07 1dgeA1 PRO 399 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1dgeA1 GLY 400 H 0.02 0.09 0.19 -0.55 8.43 8.18 1dgeA1 GLY 400 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 1dgeA1 GLY 400 HA3 0.03 0.05 0.39 -0.51 4.01 3.98 1dgeA1 MET 401 H 0.03 0.31 -0.39 -0.55 8.47 7.88 1dgeA1 MET 401 HA 0.10 0.18 0.87 -0.75 4.52 4.92 1dgeA1 MET 401 HB2 0.02 0.01 -0.11 -0.04 2.15 2.03 1dgeA1 MET 401 HB3 0.06 0.12 -0.00 -0.04 2.03 2.17 1dgeA1 MET 401 HG2 0.17 0.04 -0.16 -0.04 2.63 2.64 1dgeA1 MET 401 HG3 0.02 0.08 -0.22 -0.04 2.56 2.40 1dgeA1 MET 401 HE3 0.17 0.03 -0.02 -0.04 2.10 2.24 1dgeA1 GLY 402 H 0.11 0.13 0.08 -0.55 8.43 8.21 1dgeA1 GLY 402 HA2 0.02 0.00 0.74 -0.51 4.01 4.26 1dgeA1 GLY 402 HA3 0.05 0.25 0.34 -0.51 4.01 4.14 1dgeA1 GLY 403 H -0.05 0.03 0.19 -0.55 8.43 8.05 1dgeA1 GLY 403 HA2 -0.10 0.20 0.60 -0.51 4.01 4.20 1dgeA1 GLY 403 HA3 -0.17 -0.13 0.34 -0.51 4.01 3.54 1dgeA1 VAL 404 H -0.15 0.68 0.42 -0.55 8.24 8.64 1dgeA1 VAL 404 HA -0.08 0.31 1.00 -0.75 4.13 4.61 1dgeA1 VAL 404 HB -0.07 -0.10 0.10 -0.04 2.12 2.00 1dgeA1 VAL 404 HG13 -0.02 0.03 -0.35 -0.04 0.97 0.60 1dgeA1 VAL 404 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.81 1dgeA1 PHE 405 H 0.07 0.56 0.34 -0.55 8.34 8.76 1dgeA1 PHE 405 HA -0.01 0.19 0.84 -0.75 4.62 4.88 1dgeA1 PHE 405 HB2 -0.00 -0.04 0.20 -0.04 3.15 3.26 1dgeA1 PHE 405 HB3 0.01 0.04 -0.08 -0.04 3.06 2.99 1dgeA1 PHE 405 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.20 1dgeA1 PHE 405 HE2 -0.02 -0.02 -0.15 -0.04 7.38 7.15 1dgeA1 PHE 405 HZ -0.03 0.03 -0.09 -0.04 7.32 7.20 1dgeA1 ARG 406 H 0.12 0.57 0.34 -0.55 8.46 8.93 1dgeA1 ARG 406 HA 0.03 0.25 0.99 -0.75 4.34 4.86 1dgeA1 ARG 406 HB2 0.01 -0.07 0.07 -0.04 1.90 1.87 1dgeA1 ARG 406 HB3 -0.01 0.03 -0.02 -0.04 1.80 1.76 1dgeA1 ARG 406 HG2 -0.02 0.04 -0.17 -0.04 1.67 1.47 1dgeA1 ARG 406 HG3 -0.03 0.00 -0.12 -0.04 1.67 1.48 1dgeA1 ARG 406 HD2 -0.05 -0.08 -0.13 -0.04 3.22 2.93 1dgeA1 ARG 406 HD3 -0.07 0.16 -0.10 -0.04 3.22 3.17 1dgeA1 ILE 407 H 0.00 0.84 0.25 -0.55 8.25 8.79 1dgeA1 ILE 407 HA -0.02 0.20 0.93 -0.75 4.18 4.53 1dgeA1 ILE 407 HB -0.06 -0.06 0.02 -0.04 1.89 1.74 1dgeA1 ILE 407 HG12 0.07 0.05 -0.32 -0.04 1.49 1.25 1dgeA1 ILE 407 HG13 0.07 0.05 -0.41 -0.04 1.21 0.87 1dgeA1 ILE 407 HG23 -0.23 -0.00 -0.06 -0.04 0.93 0.60 1dgeA1 ILE 407 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 1dgeA1 ALA 408 H -0.12 0.62 0.08 -0.55 8.40 8.43 1dgeA1 ALA 408 HA -0.14 0.39 0.68 -0.75 4.34 4.51 1dgeA1 ALA 408 HB3 -0.06 -0.03 -0.06 -0.04 1.41 1.23 1dgeA1 PRO 409 HA -0.13 0.03 0.48 -0.51 4.44 4.31 1dgeA1 PRO 409 HB2 -0.19 0.06 -0.03 -0.04 2.28 2.08 1dgeA1 PRO 409 HB3 -0.37 -0.03 0.07 -0.04 2.02 1.65 1dgeA1 PRO 409 HG2 -0.37 0.03 -0.04 -0.04 2.03 1.61 1dgeA1 PRO 409 HG3 -1.20 -0.00 -0.01 -0.04 2.03 0.77 1dgeA1 PRO 409 HD2 -0.25 0.19 0.06 -0.04 3.68 3.64 1dgeA1 PRO 409 HD3 -0.44 0.06 -0.17 -0.04 3.65 3.06 1dgeA1 PRO 410 HA -0.06 0.16 0.37 -0.51 4.44 4.40 1dgeA1 PRO 410 HB2 -0.02 -0.15 -0.11 -0.04 2.28 1.96 1dgeA1 PRO 410 HB3 -0.04 0.14 0.03 -0.04 2.02 2.10 1dgeA1 PRO 410 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.93 1dgeA1 PRO 410 HG3 -0.05 0.05 0.13 -0.04 2.03 2.11 1dgeA1 PRO 410 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 1dgeA1 PRO 410 HD3 -0.03 0.15 0.27 -0.04 3.65 4.00 1dgeA1 LEU 411 H -0.04 0.55 0.30 -0.55 8.37 8.63 1dgeA1 LEU 411 HA -0.04 0.12 0.53 -0.75 4.35 4.20 1dgeA1 LEU 411 HB2 -0.04 0.16 0.18 -0.04 1.64 1.90 1dgeA1 LEU 411 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.62 1dgeA1 LEU 411 HG -0.05 -0.02 0.14 -0.04 1.64 1.67 1dgeA1 LEU 411 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 1dgeA1 LEU 411 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 1dgeA1 THR 412 H -0.01 0.04 -0.29 -0.55 8.28 7.47 1dgeA1 THR 412 HA 0.02 0.18 0.61 -0.75 4.39 4.45 1dgeA1 THR 412 HB 0.06 -0.03 0.08 -0.04 4.32 4.39 1dgeA1 THR 412 HG23 0.07 0.03 -0.00 -0.04 1.22 1.28 1dgeA1 VAL 413 H -0.02 0.38 -0.64 -0.55 8.24 7.42 1dgeA1 VAL 413 HA 0.01 -0.09 0.30 -0.75 4.13 3.59 1dgeA1 VAL 413 HB 0.01 0.02 -0.23 -0.04 2.12 1.89 1dgeA1 VAL 413 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.86 1dgeA1 VAL 413 HG23 -0.04 0.15 -0.11 -0.04 0.95 0.91 1dgeA1 SER 414 H 0.04 -0.02 0.17 -0.55 8.46 8.10 1dgeA1 SER 414 HA 0.03 0.30 0.67 -0.75 4.49 4.74 1dgeA1 SER 414 HB2 0.04 -0.03 0.20 -0.04 3.95 4.12 1dgeA1 SER 414 HB3 0.05 0.16 0.11 -0.04 3.93 4.21 1dgeA1 GLU 415 H 0.03 0.21 0.17 -0.55 8.60 8.47 1dgeA1 GLU 415 HA 0.03 0.16 0.46 -0.75 4.29 4.18 1dgeA1 GLU 415 HB2 0.02 -0.02 0.21 -0.04 2.09 2.26 1dgeA1 GLU 415 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1dgeA1 GLU 415 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1dgeA1 GLU 415 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1dgeA1 ASP 416 H 0.04 0.08 -0.06 -0.55 8.40 7.91 1dgeA1 ASP 416 HA 0.04 0.13 0.39 -0.75 4.63 4.44 1dgeA1 ASP 416 HB2 0.06 0.08 -0.04 -0.04 2.71 2.77 1dgeA1 ASP 416 HB3 0.04 0.08 0.08 -0.04 2.70 2.86 1dgeA1 GLU 417 H 0.07 0.04 -0.16 -0.55 8.60 8.00 1dgeA1 GLU 417 HA 0.09 0.08 0.34 -0.75 4.29 4.05 1dgeA1 GLU 417 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 1dgeA1 GLU 417 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 1dgeA1 GLU 417 HG2 0.18 0.08 0.05 -0.04 2.34 2.62 1dgeA1 GLU 417 HG3 0.11 -0.08 0.09 -0.04 2.34 2.42 1dgeA1 ILE 418 H 0.08 0.35 -0.50 -0.55 8.25 7.63 1dgeA1 ILE 418 HA 0.28 0.05 0.42 -0.75 4.18 4.17 1dgeA1 ILE 418 HB 0.06 0.15 0.14 -0.04 1.89 2.20 1dgeA1 ILE 418 HG12 0.09 -0.05 -0.06 -0.04 1.49 1.43 1dgeA1 ILE 418 HG13 0.04 0.08 -0.11 -0.04 1.21 1.17 1dgeA1 ILE 418 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.70 1dgeA1 ILE 418 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1dgeA1 ASP 419 H 0.06 0.53 0.01 -0.55 8.40 8.45 1dgeA1 ASP 419 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1dgeA1 ASP 419 HB2 0.03 0.07 0.21 -0.04 2.71 2.98 1dgeA1 ASP 419 HB3 0.03 -0.02 0.01 -0.04 2.70 2.67 1dgeA1 LEU 420 H 0.04 0.71 -0.18 -0.55 8.37 8.39 1dgeA1 LEU 420 HA -0.00 0.01 0.33 -0.75 4.35 3.93 1dgeA1 LEU 420 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 1dgeA1 LEU 420 HB3 0.03 0.03 0.14 -0.04 1.64 1.80 1dgeA1 LEU 420 HG -0.05 0.02 -0.40 -0.04 1.64 1.17 1dgeA1 LEU 420 HD13 0.00 -0.00 0.04 -0.04 0.93 0.92 1dgeA1 LEU 420 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.97 1dgeA1 GLY 421 H -0.09 0.57 -0.08 -0.55 8.43 8.28 1dgeA1 GLY 421 HA2 -0.37 0.00 0.43 -0.51 4.01 3.56 1dgeA1 GLY 421 HA3 -0.71 0.07 0.32 -0.51 4.01 3.19 1dgeA1 LEU 422 H 0.02 0.58 -0.22 -0.55 8.37 8.20 1dgeA1 LEU 422 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 1dgeA1 LEU 422 HB2 0.07 0.21 0.14 -0.04 1.64 2.02 1dgeA1 LEU 422 HB3 0.03 0.07 0.04 -0.04 1.64 1.74 1dgeA1 LEU 422 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 1dgeA1 LEU 422 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1dgeA1 LEU 422 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.84 1dgeA1 SER 423 H -0.02 0.40 -0.44 -0.55 8.46 7.86 1dgeA1 SER 423 HA 0.01 0.03 0.48 -0.75 4.49 4.25 1dgeA1 SER 423 HB2 -0.02 0.31 0.29 -0.04 3.95 4.49 1dgeA1 SER 423 HB3 -0.01 -0.06 -0.03 -0.04 3.93 3.79 1dgeA1 LEU 424 H -0.07 0.58 0.13 -0.55 8.37 8.47 1dgeA1 LEU 424 HA -0.05 0.01 0.40 -0.75 4.35 3.95 1dgeA1 LEU 424 HB2 -0.15 0.04 0.14 -0.04 1.64 1.63 1dgeA1 LEU 424 HB3 -0.10 -0.00 -0.01 -0.04 1.64 1.49 1dgeA1 LEU 424 HG -0.07 0.21 0.11 -0.04 1.64 1.84 1dgeA1 LEU 424 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 1dgeA1 LEU 424 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.83 1dgeA1 LEU 425 H -0.11 0.69 -0.28 -0.55 8.37 8.12 1dgeA1 LEU 425 HA -0.15 -0.03 0.26 -0.75 4.35 3.67 1dgeA1 LEU 425 HB2 -0.10 0.16 0.04 -0.04 1.64 1.70 1dgeA1 LEU 425 HB3 -0.05 0.13 -0.04 -0.04 1.64 1.64 1dgeA1 LEU 425 HG -0.16 -0.03 -0.06 -0.04 1.64 1.35 1dgeA1 LEU 425 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1dgeA1 LEU 425 HD23 -0.28 -0.03 0.01 -0.04 0.89 0.55 1dgeA1 GLY 426 H -0.02 0.37 -0.38 -0.55 8.43 7.86 1dgeA1 GLY 426 HA2 0.03 -0.01 0.45 -0.51 4.01 3.97 1dgeA1 GLY 426 HA3 0.08 0.06 0.37 -0.51 4.01 4.01 1dgeA1 GLN 427 H -0.01 0.58 0.00 -0.55 8.47 8.49 1dgeA1 GLN 427 HA 0.02 0.00 0.41 -0.75 4.36 4.04 1dgeA1 GLN 427 HB2 -0.03 0.10 0.13 -0.04 2.15 2.31 1dgeA1 GLN 427 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.92 1dgeA1 GLN 427 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 1dgeA1 GLN 427 HG3 0.00 0.10 -0.01 -0.04 2.39 2.44 1dgeA1 GLN 427 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1dgeA1 GLN 427 HE22 -0.01 -0.02 -0.19 -0.04 7.69 7.43 1dgeA1 ALA 428 H -0.08 0.78 -0.11 -0.55 8.40 8.45 1dgeA1 ALA 428 HA -0.06 0.02 0.32 -0.75 4.34 3.86 1dgeA1 ALA 428 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.21 1dgeA1 ILE 429 H -0.19 0.49 -0.35 -0.55 8.25 7.66 1dgeA1 ILE 429 HA -0.20 0.00 0.44 -0.75 4.18 3.67 1dgeA1 ILE 429 HB -0.73 0.19 0.13 -0.04 1.89 1.44 1dgeA1 ILE 429 HG12 -0.22 -0.12 -0.03 -0.04 1.49 1.08 1dgeA1 ILE 429 HG13 -0.26 0.40 0.09 -0.04 1.21 1.39 1dgeA1 ILE 429 HG23 -0.83 -0.03 -0.13 -0.04 0.93 -0.10 1dgeA1 ILE 429 HD13 -0.25 -0.03 -0.06 -0.04 0.88 0.49 1dgeA1 GLU 430 H -0.14 0.48 -0.17 -0.55 8.60 8.22 1dgeA1 GLU 430 HA 0.12 0.02 0.49 -0.75 4.29 4.17 1dgeA1 GLU 430 HB2 0.19 0.14 0.14 -0.04 2.09 2.51 1dgeA1 GLU 430 HB3 0.05 0.09 0.16 -0.04 1.99 2.25 1dgeA1 GLU 430 HG2 0.08 -0.02 -0.10 -0.04 2.34 2.25 1dgeA1 GLU 430 HG3 0.19 -0.03 0.04 -0.04 2.34 2.50 1dgeA1 ARG 431 H -0.03 0.61 -0.10 -0.55 8.46 8.38 1dgeA1 ARG 431 HA 0.01 0.07 0.58 -0.75 4.34 4.24 1dgeA1 ARG 431 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.90 1dgeA1 ARG 431 HB3 -0.01 0.06 0.10 -0.04 1.80 1.91 1dgeA1 ARG 431 HG2 -0.03 0.07 -0.01 -0.04 1.67 1.67 1dgeA1 ARG 431 HG3 -0.02 -0.01 -0.18 -0.04 1.67 1.42 1dgeA1 ARG 431 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1dgeA1 ARG 431 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1dgeA1 ALA 432 H -0.05 0.21 -0.65 -0.55 8.40 7.36 1dgeA1 ALA 432 HA -0.01 0.14 0.71 -0.75 4.34 4.42 1dgeA1 ALA 432 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.33 1dgeA1 LEU 433 H -0.01 0.31 -0.26 -0.55 8.37 7.87 1dgeA1 LEU 433 HA 0.01 0.20 0.77 -0.75 4.35 4.58 1dgeA1 LEU 433 HB2 0.04 0.00 0.09 -0.04 1.64 1.74 1dgeA1 LEU 433 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 1dgeA1 LEU 433 HG -0.03 0.19 0.09 -0.04 1.64 1.85 1dgeA1 LEU 433 HD13 0.13 0.00 0.08 -0.04 0.93 1.10 1dgeA1 LEU 433 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81