============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 1 0.900 -14.767 21.468 35.200 -99.200 -91.000 TYR 42 0.840 -12.347 37.933 16.003 -99.200 -91.000 TYR 48 0.840 -6.770 26.346 15.151 -99.200 -91.000 HIS 58 0.900 -19.845 37.728 22.845 -99.200 -91.000 TRP 63 1.040 -15.060 37.067 27.355 -99.200 -91.000 TRP6 63 1.020 -17.185 36.085 27.001 -99.200 -91.000 TRP 65 1.040 -13.423 26.770 28.022 -99.200 -91.000 TRP6 65 1.020 -13.183 26.600 25.676 -99.200 -91.000 HIS 69 0.900 -2.223 20.834 32.860 -99.200 -91.000 HIS 75 0.900 -1.681 20.310 39.549 -99.200 -91.000 TRP 98 1.040 -7.113 50.414 34.724 -99.200 -91.000 TRP6 98 1.020 -5.325 50.356 36.267 -99.200 -91.000 PHE 100 1.000 0.015 43.799 28.069 -99.200 -91.000 PHE 110 1.000 0.609 38.909 28.969 -99.200 -91.000 TYR 112 0.840 1.202 41.007 22.125 -99.200 -91.000 TYR 127 0.840 -0.774 51.175 24.060 -99.200 -91.000 TYR 128 0.840 -2.288 47.361 25.051 -99.200 -91.000 HIS 134 0.900 4.139 55.047 34.752 -99.200 -91.000 PHE 145 1.000 6.404 45.525 37.893 -99.200 -91.000 PHE 148 1.000 4.892 40.631 40.988 -99.200 -91.000 PHE 149 1.000 5.221 41.531 35.705 -99.200 -91.000 PHE 152 1.000 6.250 38.277 25.972 -99.200 -91.000 TRP 154 1.040 5.177 38.428 19.912 -99.200 -91.000 TRP6 154 1.020 6.377 40.455 20.177 -99.200 -91.000 PHE 159 1.000 8.411 34.540 11.384 -99.200 -91.000 TYR 171 0.840 11.993 37.280 14.175 -99.200 -91.000 TYR 174 0.840 20.567 37.819 16.654 -99.200 -91.000 PHE 189 1.000 14.372 49.618 18.347 -99.200 -91.000 PHE 199 1.000 9.101 45.713 33.713 -99.200 -91.000 PHE 200 1.000 6.372 39.941 30.865 -99.200 -91.000 PHE 206 1.000 6.040 27.789 21.146 -99.200 -91.000 PHE 208 1.000 1.754 29.106 16.108 -99.200 -91.000 HIS 213 0.900 -6.388 28.959 -0.209 -99.200 -91.000 PHE 219 1.000 -2.596 26.591 11.817 -99.200 -91.000 PHE 226 1.000 0.723 27.918 22.013 -99.200 -91.000 TYR 229 0.840 7.431 25.930 25.888 -99.200 -91.000 PHE 231 1.000 -2.306 21.014 26.688 -99.200 -91.000 TYR 257 0.840 -4.265 41.570 41.915 -99.200 -91.000 HIS 291 0.900 -7.197 17.646 64.999 -99.200 -91.000 TYR 292 0.840 -8.939 21.539 72.881 -99.200 -91.000 HIS 314 0.900 -5.628 21.981 76.901 -99.200 -91.000 PHE 325 1.000 -2.797 29.696 63.272 -99.200 -91.000 PHE 330 1.000 -1.857 32.593 53.198 -99.200 -91.000 HIS 335 0.900 4.006 36.118 65.086 -99.200 -91.000 PHE 337 1.000 -6.265 36.141 61.536 -99.200 -91.000 PHE 352 1.000 -12.659 19.425 77.694 -99.200 -91.000 PHE 372 1.000 -18.709 6.070 104.197 -99.200 -91.000 TYR 384 0.840 -22.787 0.731 114.941 -99.200 -91.000 TYR 390 0.840 -15.376 5.162 119.403 -99.200 -91.000 PHE 393 1.000 -19.611 4.945 113.964 -99.200 -91.000 TYR 404 0.840 -14.945 7.843 98.974 -99.200 -91.000 TYR 405 0.840 -9.582 6.501 100.991 -99.200 -91.000 TYR 421 0.840 -20.225 10.786 105.464 -99.200 -91.000 HIS 464 0.900 2.118 17.537 98.841 -99.200 -91.000 TYR 481 0.840 5.338 32.073 76.262 -99.200 -91.000 HIS 484 0.900 -0.251 28.342 70.923 -99.200 -91.000 PHE 522 1.000 22.772 48.745 24.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg3A1 HIS 6 HA 0.04 -0.05 0.12 -0.75 4.63 3.98 1dg3A1 HIS 6 HB2 0.04 -0.01 0.05 -0.04 3.26 3.29 1dg3A1 HIS 6 HB3 0.07 0.04 0.13 -0.04 3.20 3.40 1dg3A1 HIS 6 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.92 1dg3A1 HIS 6 HE1 0.01 -0.01 -0.16 -0.04 7.75 7.54 1dg3A1 MET 7 H -0.02 0.21 0.11 -0.55 8.47 8.23 1dg3A1 MET 7 HA 0.08 0.02 0.70 -0.75 4.52 4.56 1dg3A1 MET 7 HB2 0.16 0.24 0.22 -0.04 2.15 2.73 1dg3A1 MET 7 HB3 0.17 0.05 0.01 -0.04 2.03 2.22 1dg3A1 MET 7 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 1dg3A1 MET 7 HG3 -0.09 0.00 0.03 -0.04 2.56 2.46 1dg3A1 MET 7 HE3 0.00 0.06 0.02 -0.04 2.10 2.14 1dg3A1 THR 8 H 0.07 0.12 0.21 -0.55 8.28 8.14 1dg3A1 THR 8 HA 0.15 0.11 0.42 -0.75 4.39 4.32 1dg3A1 THR 8 HB 0.05 -0.03 0.06 -0.04 4.32 4.35 1dg3A1 THR 8 HG23 0.06 0.02 0.05 -0.04 1.22 1.31 1dg3A1 GLY 9 H -0.08 0.14 -0.07 -0.55 8.43 7.87 1dg3A1 GLY 9 HA2 -1.01 0.15 0.44 -0.51 4.01 3.08 1dg3A1 GLY 9 HA3 -0.46 -0.00 0.28 -0.51 4.01 3.31 1dg3A1 PRO 10 HA -0.26 0.28 0.51 -0.51 4.44 4.46 1dg3A1 PRO 10 HB2 -0.08 -0.06 -0.09 -0.04 2.28 2.01 1dg3A1 PRO 10 HB3 0.06 0.01 -0.13 -0.04 2.02 1.92 1dg3A1 PRO 10 HG2 -0.44 -0.01 -0.07 -0.04 2.03 1.46 1dg3A1 PRO 10 HG3 -0.65 0.08 -0.07 -0.04 2.03 1.35 1dg3A1 PRO 10 HD2 -0.71 0.06 0.14 -0.04 3.68 3.12 1dg3A1 PRO 10 HD3 -2.38 0.16 0.15 -0.04 3.65 1.54 1dg3A1 MET 11 H 0.08 0.70 0.41 -0.55 8.47 9.11 1dg3A1 MET 11 HA -0.05 0.10 0.80 -0.75 4.52 4.61 1dg3A1 MET 11 HB2 -0.06 0.10 -0.04 -0.04 2.15 2.11 1dg3A1 MET 11 HB3 -0.07 -0.01 0.08 -0.04 2.03 1.99 1dg3A1 MET 11 HG2 -0.23 0.16 -0.11 -0.04 2.63 2.41 1dg3A1 MET 11 HG3 -0.15 -0.05 0.07 -0.04 2.56 2.40 1dg3A1 MET 11 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.01 1dg3A1 CYS 12 H -1.02 0.12 0.11 -0.55 8.50 7.18 1dg3A1 CYS 12 HA -1.45 0.07 0.49 -0.75 4.58 2.94 1dg3A1 CYS 12 HB2 -2.00 0.02 0.03 -0.04 2.97 0.98 1dg3A1 CYS 12 HB3 -0.73 -0.05 0.07 -0.04 2.97 2.22 1dg3A1 LEU 13 H -0.33 0.69 0.48 -0.55 8.37 8.66 1dg3A1 LEU 13 HA -0.16 0.08 0.90 -0.75 4.35 4.42 1dg3A1 LEU 13 HB2 -0.07 0.01 -0.00 -0.04 1.64 1.53 1dg3A1 LEU 13 HB3 -0.07 0.12 0.09 -0.04 1.64 1.74 1dg3A1 LEU 13 HG -0.04 -0.02 -0.26 -0.04 1.64 1.27 1dg3A1 LEU 13 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1dg3A1 LEU 13 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 1dg3A1 ILE 14 H -0.14 0.45 0.28 -0.55 8.25 8.29 1dg3A1 ILE 14 HA -0.08 0.23 0.87 -0.75 4.18 4.44 1dg3A1 ILE 14 HB -0.02 -0.11 0.18 -0.04 1.89 1.90 1dg3A1 ILE 14 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.33 1dg3A1 ILE 14 HG13 -0.03 -0.05 -0.29 -0.04 1.21 0.79 1dg3A1 ILE 14 HG23 -0.02 0.00 -0.24 -0.04 0.93 0.64 1dg3A1 ILE 14 HD13 0.01 0.01 -0.09 -0.04 0.88 0.78 1dg3A1 GLU 15 H -0.09 0.79 0.23 -0.55 8.60 8.98 1dg3A1 GLU 15 HA -0.09 0.30 0.77 -0.75 4.29 4.52 1dg3A1 GLU 15 HB2 -0.14 -0.01 0.01 -0.04 2.09 1.91 1dg3A1 GLU 15 HB3 -0.07 0.00 0.11 -0.04 1.99 1.99 1dg3A1 GLU 15 HG2 -0.01 -0.06 -0.32 -0.04 2.34 1.91 1dg3A1 GLU 15 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.30 1dg3A1 ASN 16 H 0.03 0.48 -0.04 -0.55 8.53 8.46 1dg3A1 ASN 16 HA 0.04 0.32 0.84 -0.75 4.76 5.20 1dg3A1 ASN 16 HB2 0.07 0.03 -0.15 -0.04 2.88 2.79 1dg3A1 ASN 16 HB3 0.07 -0.05 -0.10 -0.04 2.79 2.68 1dg3A1 ASN 16 HD21 0.10 -0.13 -0.10 -0.04 7.03 6.87 1dg3A1 ASN 16 HD22 0.09 0.01 -0.05 -0.04 7.74 7.75 1dg3A1 THR 17 H 0.03 0.53 0.08 -0.55 8.28 8.37 1dg3A1 THR 17 HA 0.05 0.11 0.96 -0.75 4.39 4.75 1dg3A1 THR 17 HB 0.02 0.05 0.03 -0.04 4.32 4.38 1dg3A1 THR 17 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1dg3A1 ASN 18 H 0.04 0.15 0.16 -0.55 8.53 8.34 1dg3A1 ASN 18 HA 0.04 -0.02 0.37 -0.75 4.76 4.40 1dg3A1 ASN 18 HB2 0.03 0.11 -0.12 -0.04 2.88 2.86 1dg3A1 ASN 18 HB3 0.03 0.05 0.23 -0.04 2.79 3.06 1dg3A1 ASN 18 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 1dg3A1 ASN 18 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 1dg3A1 GLY 19 H 0.06 0.01 -0.31 -0.55 8.43 7.64 1dg3A1 GLY 19 HA2 0.08 -0.10 0.16 -0.51 4.01 3.64 1dg3A1 GLY 19 HA3 0.06 0.16 0.33 -0.51 4.01 4.05 1dg3A1 ARG 20 H 0.04 0.30 -0.25 -0.55 8.46 8.00 1dg3A1 ARG 20 HA 0.03 0.24 0.98 -0.75 4.34 4.83 1dg3A1 ARG 20 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.79 1dg3A1 ARG 20 HB3 0.00 0.04 0.01 -0.04 1.80 1.82 1dg3A1 ARG 20 HG2 0.02 0.04 -0.10 -0.04 1.67 1.59 1dg3A1 ARG 20 HG3 0.03 -0.07 -0.34 -0.04 1.67 1.25 1dg3A1 ARG 20 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1dg3A1 ARG 20 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 1dg3A1 LEU 21 H -0.02 0.23 0.12 -0.55 8.37 8.16 1dg3A1 LEU 21 HA -0.01 0.29 0.88 -0.75 4.35 4.75 1dg3A1 LEU 21 HB2 -0.09 0.04 0.15 -0.04 1.64 1.70 1dg3A1 LEU 21 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.50 1dg3A1 LEU 21 HG 0.01 -0.05 -0.19 -0.04 1.64 1.37 1dg3A1 LEU 21 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.69 1dg3A1 LEU 21 HD23 0.06 0.00 -0.15 -0.04 0.89 0.77 1dg3A1 MET 22 H -0.03 0.64 0.25 -0.55 8.47 8.78 1dg3A1 MET 22 HA -0.04 0.22 1.10 -0.75 4.52 5.04 1dg3A1 MET 22 HB2 -0.05 -0.09 0.05 -0.04 2.15 2.02 1dg3A1 MET 22 HB3 -0.04 0.07 -0.06 -0.04 2.03 1.95 1dg3A1 MET 22 HG2 -0.02 0.07 -0.21 -0.04 2.63 2.42 1dg3A1 MET 22 HG3 -0.02 -0.05 -0.53 -0.04 2.56 1.91 1dg3A1 MET 22 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.95 1dg3A1 ALA 23 H -0.05 0.19 0.12 -0.55 8.40 8.11 1dg3A1 ALA 23 HA -0.07 0.20 0.70 -0.75 4.34 4.42 1dg3A1 ALA 23 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 1dg3A1 ASN 24 H -0.10 0.84 0.34 -0.55 8.53 9.06 1dg3A1 ASN 24 HA -0.08 0.12 0.57 -0.75 4.76 4.61 1dg3A1 ASN 24 HB2 -0.17 -0.00 -0.00 -0.04 2.88 2.66 1dg3A1 ASN 24 HB3 -0.15 0.13 0.31 -0.04 2.79 3.03 1dg3A1 ASN 24 HD21 -0.14 -0.04 0.02 -0.04 7.03 6.83 1dg3A1 ASN 24 HD22 -0.21 0.55 0.14 -0.04 7.74 8.18 1dg3A1 PRO 25 HA -0.04 0.06 0.37 -0.51 4.44 4.33 1dg3A1 PRO 25 HB2 -0.03 0.04 0.00 -0.04 2.28 2.25 1dg3A1 PRO 25 HB3 -0.03 0.08 0.13 -0.04 2.02 2.15 1dg3A1 PRO 25 HG2 -0.04 -0.06 0.10 -0.04 2.03 1.99 1dg3A1 PRO 25 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1dg3A1 PRO 25 HD2 -0.06 0.04 0.28 -0.04 3.68 3.90 1dg3A1 PRO 25 HD3 -0.05 0.31 0.30 -0.04 3.65 4.17 1dg3A1 GLU 26 H -0.06 0.13 -0.24 -0.55 8.60 7.88 1dg3A1 GLU 26 HA -0.03 0.10 0.44 -0.75 4.29 4.05 1dg3A1 GLU 26 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 1dg3A1 GLU 26 HB3 -0.07 0.02 0.03 -0.04 1.99 1.92 1dg3A1 GLU 26 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.18 1dg3A1 GLU 26 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1dg3A1 ALA 27 H -0.08 0.25 -0.19 -0.55 8.40 7.84 1dg3A1 ALA 27 HA -0.06 0.08 0.48 -0.75 4.34 4.09 1dg3A1 ALA 27 HB3 -0.10 0.08 0.13 -0.04 1.41 1.48 1dg3A1 LEU 28 H -0.05 0.46 -0.06 -0.55 8.37 8.17 1dg3A1 LEU 28 HA -0.03 0.04 0.37 -0.75 4.35 3.97 1dg3A1 LEU 28 HB2 -0.03 0.08 0.08 -0.04 1.64 1.72 1dg3A1 LEU 28 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1dg3A1 LEU 28 HG -0.05 0.12 -0.18 -0.04 1.64 1.49 1dg3A1 LEU 28 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1dg3A1 LEU 28 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1dg3A1 LYS 29 H -0.03 0.54 -0.21 -0.55 8.42 8.18 1dg3A1 LYS 29 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1dg3A1 LYS 29 HB2 -0.02 0.09 0.12 -0.04 1.87 2.03 1dg3A1 LYS 29 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1dg3A1 LYS 29 HG2 -0.02 0.26 0.11 -0.04 1.46 1.76 1dg3A1 LYS 29 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.32 1dg3A1 LYS 29 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1dg3A1 LYS 29 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1dg3A1 LYS 29 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1dg3A1 LYS 29 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1dg3A1 ILE 30 H -0.02 0.33 -0.39 -0.55 8.25 7.63 1dg3A1 ILE 30 HA 0.01 0.03 0.39 -0.75 4.18 3.85 1dg3A1 ILE 30 HB -0.01 0.18 0.19 -0.04 1.89 2.20 1dg3A1 ILE 30 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1dg3A1 ILE 30 HG13 -0.01 0.20 0.12 -0.04 1.21 1.48 1dg3A1 ILE 30 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.73 1dg3A1 ILE 30 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.80 1dg3A1 LEU 31 H -0.01 0.44 -0.15 -0.55 8.37 8.11 1dg3A1 LEU 31 HA 0.00 0.01 0.41 -0.75 4.35 4.03 1dg3A1 LEU 31 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 1dg3A1 LEU 31 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 1dg3A1 LEU 31 HG -0.01 0.19 -0.02 -0.04 1.64 1.75 1dg3A1 LEU 31 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 1dg3A1 LEU 31 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1dg3A1 SER 32 H -0.01 0.65 -0.17 -0.55 8.46 8.39 1dg3A1 SER 32 HA -0.01 -0.05 0.21 -0.75 4.49 3.89 1dg3A1 SER 32 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.90 1dg3A1 SER 32 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1dg3A1 ALA 33 H 0.01 0.34 -0.67 -0.55 8.40 7.54 1dg3A1 ALA 33 HA 0.01 0.12 0.79 -0.75 4.34 4.50 1dg3A1 ALA 33 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1dg3A1 ILE 34 H 0.02 0.41 -0.11 -0.55 8.25 8.02 1dg3A1 ILE 34 HA 0.04 0.05 0.67 -0.75 4.18 4.18 1dg3A1 ILE 34 HB 0.02 0.00 0.30 -0.04 1.89 2.17 1dg3A1 ILE 34 HG12 0.10 -0.02 -0.03 -0.04 1.49 1.51 1dg3A1 ILE 34 HG13 0.04 0.26 0.08 -0.04 1.21 1.55 1dg3A1 ILE 34 HG23 0.04 0.00 -0.08 -0.04 0.93 0.86 1dg3A1 ILE 34 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 1dg3A1 THR 35 H 0.00 0.21 0.21 -0.55 8.28 8.15 1dg3A1 THR 35 HA -0.01 0.09 0.52 -0.75 4.39 4.23 1dg3A1 THR 35 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1dg3A1 THR 35 HG23 -0.01 0.04 0.00 -0.04 1.22 1.21 1dg3A1 GLN 36 H -0.01 -0.03 -0.10 -0.55 8.47 7.78 1dg3A1 GLN 36 HA -0.08 0.14 0.55 -0.75 4.36 4.22 1dg3A1 GLN 36 HB2 -0.02 -0.12 -0.07 -0.04 2.15 1.90 1dg3A1 GLN 36 HB3 -0.10 0.45 0.11 -0.04 2.02 2.44 1dg3A1 GLN 36 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 1dg3A1 GLN 36 HG3 -0.04 -0.07 0.00 -0.04 2.39 2.24 1dg3A1 GLN 36 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 1dg3A1 GLN 36 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1dg3A1 PRO 37 HA -0.07 0.14 0.39 -0.51 4.44 4.39 1dg3A1 PRO 37 HB2 -0.14 0.02 -0.02 -0.04 2.28 2.10 1dg3A1 PRO 37 HB3 -0.14 -0.00 0.05 -0.04 2.02 1.89 1dg3A1 PRO 37 HG2 -0.99 0.02 0.16 -0.04 2.03 1.18 1dg3A1 PRO 37 HG3 -0.53 0.01 0.08 -0.04 2.03 1.54 1dg3A1 PRO 37 HD2 -0.23 0.24 0.38 -0.04 3.68 4.03 1dg3A1 PRO 37 HD3 -0.17 0.10 0.22 -0.04 3.65 3.77 1dg3A1 MET 38 H 0.00 0.70 0.40 -0.55 8.47 9.03 1dg3A1 MET 38 HA 0.07 0.27 1.21 -0.75 4.52 5.31 1dg3A1 MET 38 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 1dg3A1 MET 38 HB3 0.05 -0.01 -0.11 -0.04 2.03 1.91 1dg3A1 MET 38 HG2 0.03 -0.04 -0.17 -0.04 2.63 2.40 1dg3A1 MET 38 HG3 0.01 0.11 -0.13 -0.04 2.56 2.50 1dg3A1 MET 38 HE3 0.02 -0.02 -0.06 -0.04 2.10 1.99 1dg3A1 VAL 39 H 0.13 0.67 0.40 -0.55 8.24 8.89 1dg3A1 VAL 39 HA 0.09 0.18 0.77 -0.75 4.13 4.41 1dg3A1 VAL 39 HB 0.24 -0.07 0.16 -0.04 2.12 2.40 1dg3A1 VAL 39 HG13 0.12 0.05 -0.29 -0.04 0.97 0.81 1dg3A1 VAL 39 HG23 0.07 0.01 -0.22 -0.04 0.95 0.76 1dg3A1 VAL 40 H 0.07 0.23 0.18 -0.55 8.24 8.17 1dg3A1 VAL 40 HA 0.05 0.31 1.11 -0.75 4.13 4.84 1dg3A1 VAL 40 HB 0.06 -0.08 0.27 -0.04 2.12 2.33 1dg3A1 VAL 40 HG13 0.05 0.02 -0.21 -0.04 0.97 0.79 1dg3A1 VAL 40 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 1dg3A1 VAL 41 H 0.04 0.74 0.36 -0.55 8.24 8.82 1dg3A1 VAL 41 HA 0.04 0.22 1.14 -0.75 4.13 4.78 1dg3A1 VAL 41 HB 0.01 -0.02 0.11 -0.04 2.12 2.17 1dg3A1 VAL 41 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1dg3A1 VAL 41 HG23 0.02 0.00 -0.18 -0.04 0.95 0.75 1dg3A1 ALA 42 H -0.01 0.70 0.42 -0.55 8.40 8.96 1dg3A1 ALA 42 HA -0.05 0.17 0.98 -0.75 4.34 4.69 1dg3A1 ALA 42 HB3 -0.16 -0.01 0.06 -0.04 1.41 1.26 1dg3A1 ILE 43 H -0.09 0.88 0.44 -0.55 8.25 8.93 1dg3A1 ILE 43 HA -0.16 0.20 0.93 -0.75 4.18 4.39 1dg3A1 ILE 43 HB -0.04 -0.06 0.21 -0.04 1.89 1.95 1dg3A1 ILE 43 HG12 -0.00 -0.06 -0.12 -0.04 1.49 1.27 1dg3A1 ILE 43 HG13 -0.02 0.05 -0.20 -0.04 1.21 1.00 1dg3A1 ILE 43 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1dg3A1 ILE 43 HD13 0.00 -0.04 -0.17 -0.04 0.88 0.64 1dg3A1 VAL 44 H -0.30 0.93 0.37 -0.55 8.24 8.68 1dg3A1 VAL 44 HA -0.14 0.06 1.06 -0.75 4.13 4.35 1dg3A1 VAL 44 HB -0.31 0.04 0.01 -0.04 2.12 1.82 1dg3A1 VAL 44 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 1dg3A1 VAL 44 HG23 -0.79 0.02 -0.29 -0.04 0.95 -0.14 1dg3A1 GLY 45 H -0.04 0.18 0.24 -0.55 8.43 8.27 1dg3A1 GLY 45 HA2 -0.07 0.03 0.39 -0.51 4.01 3.85 1dg3A1 GLY 45 HA3 -0.22 0.24 0.80 -0.51 4.01 4.31 1dg3A1 LEU 46 H -0.01 0.16 0.18 -0.55 8.37 8.16 1dg3A1 LEU 46 HA 0.07 0.24 0.57 -0.75 4.35 4.48 1dg3A1 LEU 46 HB2 0.04 -0.08 0.06 -0.04 1.64 1.62 1dg3A1 LEU 46 HB3 0.08 -0.07 0.12 -0.04 1.64 1.74 1dg3A1 LEU 46 HG 0.11 0.01 0.11 -0.04 1.64 1.83 1dg3A1 LEU 46 HD13 0.10 0.00 0.05 -0.04 0.93 1.04 1dg3A1 LEU 46 HD23 0.14 0.09 0.01 -0.04 0.89 1.09 1dg3A1 TYR 47 H 0.16 0.17 0.16 -0.55 8.29 8.24 1dg3A1 TYR 47 HA -0.04 0.11 0.41 -0.75 4.56 4.29 1dg3A1 TYR 47 HB2 -0.02 0.02 0.16 -0.04 3.06 3.17 1dg3A1 TYR 47 HB3 -0.01 -0.01 0.14 -0.04 2.98 3.05 1dg3A1 TYR 47 HD2 -0.04 0.00 -0.02 -0.04 7.15 7.05 1dg3A1 TYR 47 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.77 1dg3A1 ARG 48 H 0.07 0.09 -0.12 -0.55 8.46 7.94 1dg3A1 ARG 48 HA -0.16 0.10 0.32 -0.75 4.34 3.84 1dg3A1 ARG 48 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1dg3A1 ARG 48 HB3 -0.02 0.06 0.00 -0.04 1.80 1.80 1dg3A1 ARG 48 HG2 0.04 0.04 0.03 -0.04 1.67 1.74 1dg3A1 ARG 48 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 1dg3A1 ARG 48 HD2 0.13 0.08 0.03 -0.04 3.22 3.41 1dg3A1 ARG 48 HD3 0.17 -0.14 0.02 -0.04 3.22 3.23 1dg3A1 THR 49 H -0.08 0.28 -0.71 -0.55 8.28 7.21 1dg3A1 THR 49 HA -0.07 0.08 0.29 -0.75 4.39 3.93 1dg3A1 THR 49 HB -0.10 -0.00 -0.16 -0.04 4.32 4.01 1dg3A1 THR 49 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.08 1dg3A1 GLY 50 H -0.25 0.56 -0.26 -0.55 8.43 7.93 1dg3A1 GLY 50 HA2 -0.24 0.02 0.30 -0.51 4.01 3.58 1dg3A1 GLY 50 HA3 -0.16 0.11 0.36 -0.51 4.01 3.81 1dg3A1 LYS 51 H -0.14 0.20 -0.26 -0.55 8.42 7.66 1dg3A1 LYS 51 HA -0.15 0.11 0.32 -0.75 4.32 3.85 1dg3A1 LYS 51 HB2 -0.12 0.04 -0.06 -0.04 1.87 1.69 1dg3A1 LYS 51 HB3 -0.14 0.05 -0.11 -0.04 1.79 1.54 1dg3A1 LYS 51 HG2 -0.08 -0.11 -0.10 -0.04 1.46 1.13 1dg3A1 LYS 51 HG3 -0.06 0.02 -0.34 -0.04 1.46 1.04 1dg3A1 LYS 51 HD2 -0.12 0.00 -0.43 -0.04 1.69 1.10 1dg3A1 LYS 51 HD3 -0.09 0.02 -0.35 -0.04 1.68 1.22 1dg3A1 LYS 51 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.84 1dg3A1 LYS 51 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1dg3A1 SER 52 H -0.08 0.05 -0.45 -0.55 8.46 7.43 1dg3A1 SER 52 HA 0.01 0.11 0.28 -0.75 4.49 4.13 1dg3A1 SER 52 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 1dg3A1 SER 52 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.84 1dg3A1 TYR 53 H 0.08 0.37 -0.38 -0.55 8.29 7.81 1dg3A1 TYR 53 HA 0.00 0.08 0.42 -0.75 4.56 4.31 1dg3A1 TYR 53 HB2 -0.03 -0.03 0.08 -0.04 3.06 3.05 1dg3A1 TYR 53 HB3 -0.06 0.11 0.10 -0.04 2.98 3.10 1dg3A1 TYR 53 HD2 0.00 -0.00 -0.09 -0.04 7.15 7.03 1dg3A1 TYR 53 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.71 1dg3A1 LEU 54 H -0.02 0.20 -0.17 -0.55 8.37 7.83 1dg3A1 LEU 54 HA -0.15 0.04 0.37 -0.75 4.35 3.85 1dg3A1 LEU 54 HB2 -0.14 0.14 0.07 -0.04 1.64 1.67 1dg3A1 LEU 54 HB3 -0.12 0.02 -0.03 -0.04 1.64 1.47 1dg3A1 LEU 54 HG -0.28 0.01 0.02 -0.04 1.64 1.35 1dg3A1 LEU 54 HD13 -0.77 -0.00 -0.08 -0.04 0.93 0.04 1dg3A1 LEU 54 HD23 -0.46 -0.01 -0.06 -0.04 0.89 0.32 1dg3A1 MET 55 H -0.02 0.35 -0.37 -0.55 8.47 7.88 1dg3A1 MET 55 HA 0.01 0.07 0.37 -0.75 4.52 4.22 1dg3A1 MET 55 HB2 0.05 -0.01 -0.02 -0.04 2.15 2.13 1dg3A1 MET 55 HB3 0.09 0.08 0.04 -0.04 2.03 2.21 1dg3A1 MET 55 HG2 0.44 0.03 -0.34 -0.04 2.63 2.71 1dg3A1 MET 55 HG3 0.19 0.01 -0.07 -0.04 2.56 2.65 1dg3A1 MET 55 HE3 0.21 0.02 -0.30 -0.04 2.10 1.99 1dg3A1 ASN 56 H -0.00 0.40 -0.20 -0.55 8.53 8.17 1dg3A1 ASN 56 HA 0.08 0.04 0.43 -0.75 4.76 4.56 1dg3A1 ASN 56 HB2 -0.09 0.08 0.14 -0.04 2.88 2.97 1dg3A1 ASN 56 HB3 -0.00 0.02 -0.07 -0.04 2.79 2.70 1dg3A1 ASN 56 HD21 0.10 -0.09 -0.05 -0.04 7.03 6.94 1dg3A1 ASN 56 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.69 1dg3A1 LYS 57 H -0.23 0.40 -0.22 -0.55 8.42 7.82 1dg3A1 LYS 57 HA -0.16 0.12 0.39 -0.75 4.32 3.93 1dg3A1 LYS 57 HB2 -0.20 0.07 0.13 -0.04 1.87 1.82 1dg3A1 LYS 57 HB3 -0.15 -0.02 -0.03 -0.04 1.79 1.54 1dg3A1 LYS 57 HG2 -0.77 0.08 -0.00 -0.04 1.46 0.73 1dg3A1 LYS 57 HG3 -0.39 -0.10 -0.05 -0.04 1.46 0.88 1dg3A1 LYS 57 HD2 -0.13 -0.00 -0.02 -0.04 1.69 1.49 1dg3A1 LYS 57 HD3 -0.19 0.11 -0.03 -0.04 1.68 1.52 1dg3A1 LYS 57 HE2 -0.31 -0.03 -0.05 -0.04 2.99 2.56 1dg3A1 LYS 57 HE3 -0.04 -0.06 -0.04 -0.04 2.99 2.81 1dg3A1 LEU 58 H -0.11 0.46 -0.18 -0.55 8.37 7.99 1dg3A1 LEU 58 HA -0.09 0.04 0.45 -0.75 4.35 4.00 1dg3A1 LEU 58 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 1dg3A1 LEU 58 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.50 1dg3A1 LEU 58 HG -0.03 0.10 0.04 -0.04 1.64 1.70 1dg3A1 LEU 58 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1dg3A1 LEU 58 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.25 1dg3A1 ALA 59 H -0.25 0.37 -0.32 -0.55 8.40 7.66 1dg3A1 ALA 59 HA -0.46 0.10 0.48 -0.75 4.34 3.70 1dg3A1 ALA 59 HB3 -1.33 -0.02 0.07 -0.04 1.41 0.09 1dg3A1 GLY 60 H -0.12 0.26 -0.91 -0.55 8.43 7.12 1dg3A1 GLY 60 HA2 -0.05 0.03 0.27 -0.51 4.01 3.75 1dg3A1 GLY 60 HA3 -0.11 0.02 0.36 -0.51 4.01 3.77 1dg3A1 LYS 61 H -0.19 0.20 -0.43 -0.55 8.42 7.44 1dg3A1 LYS 61 HA -0.00 0.07 0.37 -0.75 4.32 4.00 1dg3A1 LYS 61 HB2 0.05 0.05 0.03 -0.04 1.87 1.97 1dg3A1 LYS 61 HB3 0.06 -0.06 0.03 -0.04 1.79 1.78 1dg3A1 LYS 61 HG2 0.11 -0.07 -0.16 -0.04 1.46 1.30 1dg3A1 LYS 61 HG3 0.16 0.02 0.07 -0.04 1.46 1.67 1dg3A1 LYS 61 HD2 0.72 0.08 0.02 -0.04 1.69 2.47 1dg3A1 LYS 61 HD3 0.31 -0.09 -0.02 -0.04 1.68 1.84 1dg3A1 LYS 61 HE2 0.12 -0.08 -0.01 -0.04 2.99 2.98 1dg3A1 LYS 61 HE3 0.17 0.06 0.03 -0.04 2.99 3.21 1dg3A1 LYS 62 H 0.04 0.26 0.07 -0.55 8.42 8.24 1dg3A1 LYS 62 HA 0.04 -0.01 0.10 -0.75 4.32 3.70 1dg3A1 LYS 62 HB2 -0.01 0.67 0.44 -0.04 1.87 2.93 1dg3A1 LYS 62 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.68 1dg3A1 LYS 62 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1dg3A1 LYS 62 HG3 0.03 -0.06 0.03 -0.04 1.46 1.42 1dg3A1 LYS 62 HD2 0.06 -0.07 -0.01 -0.04 1.69 1.63 1dg3A1 LYS 62 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1dg3A1 LYS 62 HE2 -0.02 0.37 -0.10 -0.04 2.99 3.20 1dg3A1 LYS 62 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1dg3A1 HIS 74 HA 0.01 -0.06 0.16 -0.75 4.63 3.98 1dg3A1 HIS 74 HB2 -0.14 -0.03 0.02 -0.04 3.26 3.07 1dg3A1 HIS 74 HB3 -0.14 0.02 -0.14 -0.04 3.20 2.90 1dg3A1 HIS 74 HD2 -0.29 -0.00 -0.01 -0.04 6.97 6.62 1dg3A1 HIS 74 HE1 0.19 0.01 0.02 -0.04 7.75 7.93 1dg3A1 THR 75 H 0.54 0.07 0.05 -0.55 8.28 8.39 1dg3A1 THR 75 HA 0.17 -0.03 0.39 -0.75 4.39 4.17 1dg3A1 THR 75 HB 0.46 -0.01 0.08 -0.04 4.32 4.81 1dg3A1 THR 75 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1dg3A1 LYS 76 H 0.13 0.06 0.24 -0.55 8.42 8.29 1dg3A1 LYS 76 HA 0.19 0.13 0.50 -0.75 4.32 4.38 1dg3A1 LYS 76 HB2 0.09 0.22 0.25 -0.04 1.87 2.39 1dg3A1 LYS 76 HB3 0.10 -0.02 0.30 -0.04 1.79 2.13 1dg3A1 LYS 76 HG2 0.07 -0.00 -0.05 -0.04 1.46 1.44 1dg3A1 LYS 76 HG3 0.08 0.04 0.16 -0.04 1.46 1.70 1dg3A1 LYS 76 HD2 0.07 -0.06 0.10 -0.04 1.69 1.76 1dg3A1 LYS 76 HD3 0.06 -0.04 0.05 -0.04 1.68 1.71 1dg3A1 LYS 76 HE2 0.08 0.06 0.12 -0.04 2.99 3.20 1dg3A1 LYS 76 HE3 0.07 -0.03 0.08 -0.04 2.99 3.06 1dg3A1 GLY 77 H 0.14 0.49 0.39 -0.55 8.43 8.90 1dg3A1 GLY 77 HA2 0.09 -0.06 0.34 -0.51 4.01 3.86 1dg3A1 GLY 77 HA3 0.05 0.34 1.04 -0.51 4.01 4.93 1dg3A1 ILE 78 H 0.01 0.53 0.34 -0.55 8.25 8.58 1dg3A1 ILE 78 HA 0.15 0.34 1.15 -0.75 4.18 5.07 1dg3A1 ILE 78 HB 0.01 -0.09 0.16 -0.04 1.89 1.93 1dg3A1 ILE 78 HG12 0.05 0.05 -0.14 -0.04 1.49 1.41 1dg3A1 ILE 78 HG13 0.06 -0.15 -0.23 -0.04 1.21 0.85 1dg3A1 ILE 78 HG23 0.05 0.00 -0.22 -0.04 0.93 0.72 1dg3A1 ILE 78 HD13 0.04 0.06 -0.11 -0.04 0.88 0.83 1dg3A1 TRP 79 H 0.36 0.74 0.36 -0.55 7.97 8.88 1dg3A1 TRP 79 HA -0.05 0.04 0.93 -0.75 4.62 4.79 1dg3A1 TRP 79 HB2 -0.05 0.01 0.03 -0.04 3.23 3.18 1dg3A1 TRP 79 HB3 -0.08 0.04 -0.14 -0.04 3.23 3.00 1dg3A1 TRP 79 HD1 -0.06 0.00 -0.38 -0.04 7.22 6.74 1dg3A1 TRP 79 HE1 -0.14 0.47 -0.16 -0.04 10.20 10.33 1dg3A1 TRP 79 HE3 -0.17 0.01 -0.61 -0.04 7.59 6.78 1dg3A1 TRP 79 HZ2 -0.44 -0.04 -0.00 -0.04 7.44 6.92 1dg3A1 TRP 79 HZ3 -0.16 0.18 -0.13 -0.04 7.13 6.98 1dg3A1 TRP 79 HH2 -0.28 -0.02 -0.02 -0.04 7.19 6.83 1dg3A1 MET 80 H 0.07 0.76 0.41 -0.55 8.47 9.16 1dg3A1 MET 80 HA 0.15 0.51 1.17 -0.75 4.52 5.59 1dg3A1 MET 80 HB2 0.07 0.03 0.00 -0.04 2.15 2.21 1dg3A1 MET 80 HB3 0.04 -0.05 -0.08 -0.04 2.03 1.89 1dg3A1 MET 80 HG2 -0.03 0.00 -0.01 -0.04 2.63 2.55 1dg3A1 MET 80 HG3 0.04 -0.04 -0.10 -0.04 2.56 2.42 1dg3A1 MET 80 HE3 -0.04 0.02 -0.11 -0.04 2.10 1.93 1dg3A1 TRP 81 H 0.24 0.49 0.19 -0.55 7.97 8.34 1dg3A1 TRP 81 HA 0.01 0.12 0.68 -0.75 4.62 4.67 1dg3A1 TRP 81 HB2 0.05 -0.08 -0.23 -0.04 3.23 2.93 1dg3A1 TRP 81 HB3 0.01 -0.01 0.11 -0.04 3.23 3.31 1dg3A1 TRP 81 HD1 -0.02 0.02 -0.18 -0.04 7.22 6.99 1dg3A1 TRP 81 HE1 -0.00 0.27 -0.32 -0.04 10.20 10.12 1dg3A1 TRP 81 HE3 0.00 -0.06 -0.14 -0.04 7.59 7.35 1dg3A1 TRP 81 HZ2 0.01 0.16 -0.03 -0.04 7.44 7.54 1dg3A1 TRP 81 HZ3 -0.02 -0.08 -0.16 -0.04 7.13 6.83 1dg3A1 TRP 81 HH2 -0.01 -0.05 0.00 -0.04 7.19 7.09 1dg3A1 CYS 82 H 0.21 0.13 0.06 -0.55 8.50 8.36 1dg3A1 CYS 82 HA 0.01 0.31 0.93 -0.75 4.58 5.08 1dg3A1 CYS 82 HB2 -0.09 -0.05 0.11 -0.04 2.97 2.90 1dg3A1 CYS 82 HB3 -0.06 0.06 -0.04 -0.04 2.97 2.88 1dg3A1 VAL 83 H -0.07 0.69 0.38 -0.55 8.24 8.69 1dg3A1 VAL 83 HA -0.04 0.12 0.80 -0.75 4.13 4.25 1dg3A1 VAL 83 HB -0.15 0.08 0.14 -0.04 2.12 2.14 1dg3A1 VAL 83 HG13 -0.46 -0.00 -0.25 -0.04 0.97 0.21 1dg3A1 VAL 83 HG23 -0.24 0.05 -0.08 -0.04 0.95 0.64 1dg3A1 PRO 84 HA 0.07 0.08 0.65 -0.51 4.44 4.72 1dg3A1 PRO 84 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.30 1dg3A1 PRO 84 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1dg3A1 PRO 84 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 1dg3A1 PRO 84 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1dg3A1 PRO 84 HD2 0.04 0.14 0.24 -0.04 3.68 4.06 1dg3A1 PRO 84 HD3 0.26 0.08 0.16 -0.04 3.65 4.12 1dg3A1 HIS 85 H 0.11 0.59 0.33 -0.55 8.41 8.89 1dg3A1 HIS 85 HA -0.15 0.12 0.53 -0.75 4.63 4.38 1dg3A1 HIS 85 HB2 -0.00 -0.05 -0.31 -0.04 3.26 2.86 1dg3A1 HIS 85 HB3 -0.03 0.19 0.12 -0.04 3.20 3.43 1dg3A1 HIS 85 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.80 1dg3A1 HIS 85 HE1 -0.08 0.26 0.07 -0.04 7.75 7.95 1dg3A1 PRO 86 HA -0.18 0.06 0.35 -0.51 4.44 4.16 1dg3A1 PRO 86 HB2 -0.53 -0.02 -0.03 -0.04 2.28 1.67 1dg3A1 PRO 86 HB3 -0.45 0.06 0.09 -0.04 2.02 1.68 1dg3A1 PRO 86 HG2 -1.39 -0.05 0.08 -0.04 2.03 0.62 1dg3A1 PRO 86 HG3 -2.12 0.10 0.07 -0.04 2.03 0.05 1dg3A1 PRO 86 HD2 -0.93 0.03 0.25 -0.04 3.68 3.00 1dg3A1 PRO 86 HD3 -0.50 0.32 0.24 -0.04 3.65 3.68 1dg3A1 LYS 87 H 0.20 0.08 -0.22 -0.55 8.42 7.93 1dg3A1 LYS 87 HA -0.05 0.21 0.96 -0.75 4.32 4.69 1dg3A1 LYS 87 HB2 0.12 0.16 -0.03 -0.04 1.87 2.07 1dg3A1 LYS 87 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1dg3A1 LYS 87 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.28 1dg3A1 LYS 87 HG3 -0.16 -0.07 -0.22 -0.04 1.46 0.97 1dg3A1 LYS 87 HD2 0.16 0.03 -0.30 -0.04 1.69 1.54 1dg3A1 LYS 87 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.57 1dg3A1 LYS 87 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 1dg3A1 LYS 87 HE3 0.26 -0.01 -0.07 -0.04 2.99 3.12 1dg3A1 LYS 88 H 0.12 0.09 -0.28 -0.55 8.42 7.79 1dg3A1 LYS 88 HA -0.21 0.23 0.94 -0.75 4.32 4.53 1dg3A1 LYS 88 HB2 -1.13 -0.08 0.07 -0.04 1.87 0.69 1dg3A1 LYS 88 HB3 -0.74 0.03 -0.00 -0.04 1.79 1.03 1dg3A1 LYS 88 HG2 -0.45 0.01 -0.04 -0.04 1.46 0.94 1dg3A1 LYS 88 HG3 -0.46 0.01 -0.30 -0.04 1.46 0.67 1dg3A1 LYS 88 HD2 -0.69 0.10 -0.07 -0.04 1.69 0.99 1dg3A1 LYS 88 HD3 -0.79 -0.07 -0.08 -0.04 1.68 0.69 1dg3A1 LYS 88 HE2 -0.25 0.03 -0.07 -0.04 2.99 2.66 1dg3A1 LYS 88 HE3 -0.22 0.08 -0.07 -0.04 2.99 2.74 1dg3A1 PRO 89 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1dg3A1 PRO 89 HB2 0.00 0.00 0.02 -0.04 2.28 2.26 1dg3A1 PRO 89 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1dg3A1 PRO 89 HG2 -0.02 -0.00 0.03 -0.04 2.03 1.99 1dg3A1 PRO 89 HG3 -0.02 0.06 -0.04 -0.04 2.03 1.99 1dg3A1 PRO 89 HD2 -0.06 0.07 0.15 -0.04 3.68 3.81 1dg3A1 PRO 89 HD3 -0.06 0.32 -0.19 -0.04 3.65 3.67 1dg3A1 GLY 90 H 0.03 0.11 0.21 -0.55 8.43 8.23 1dg3A1 GLY 90 HA2 -0.01 -0.06 0.38 -0.51 4.01 3.81 1dg3A1 GLY 90 HA3 0.01 0.08 0.51 -0.51 4.01 4.10 1dg3A1 HIS 91 H 0.15 0.34 -0.23 -0.55 8.41 8.13 1dg3A1 HIS 91 HA -0.02 0.30 0.98 -0.75 4.63 5.14 1dg3A1 HIS 91 HB2 -0.14 0.12 0.03 -0.04 3.26 3.23 1dg3A1 HIS 91 HB3 -0.05 -0.00 -0.01 -0.04 3.20 3.09 1dg3A1 HIS 91 HD2 -0.06 -0.04 -0.18 -0.04 6.97 6.64 1dg3A1 HIS 91 HE1 -0.06 -0.05 -0.06 -0.04 7.75 7.53 1dg3A1 ILE 92 H 0.08 0.67 0.29 -0.55 8.25 8.75 1dg3A1 ILE 92 HA 0.09 0.09 0.95 -0.75 4.18 4.56 1dg3A1 ILE 92 HB 0.05 0.03 -0.05 -0.04 1.89 1.87 1dg3A1 ILE 92 HG12 0.04 -0.03 -0.31 -0.04 1.49 1.15 1dg3A1 ILE 92 HG13 0.07 -0.06 -0.13 -0.04 1.21 1.05 1dg3A1 ILE 92 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 1dg3A1 ILE 92 HD13 0.15 -0.00 -0.15 -0.04 0.88 0.84 1dg3A1 LEU 93 H 0.03 0.79 0.24 -0.55 8.37 8.89 1dg3A1 LEU 93 HA 0.09 0.16 0.88 -0.75 4.35 4.73 1dg3A1 LEU 93 HB2 -0.20 -0.06 0.02 -0.04 1.64 1.36 1dg3A1 LEU 93 HB3 -0.12 0.08 0.05 -0.04 1.64 1.60 1dg3A1 LEU 93 HG -0.07 -0.05 -0.28 -0.04 1.64 1.19 1dg3A1 LEU 93 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1dg3A1 LEU 93 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1dg3A1 VAL 94 H 0.05 0.83 0.36 -0.55 8.24 8.93 1dg3A1 VAL 94 HA 0.04 0.15 0.95 -0.75 4.13 4.52 1dg3A1 VAL 94 HB 0.05 -0.01 0.08 -0.04 2.12 2.20 1dg3A1 VAL 94 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 1dg3A1 VAL 94 HG23 0.04 0.01 -0.22 -0.04 0.95 0.73 1dg3A1 LEU 95 H 0.08 0.55 0.21 -0.55 8.37 8.66 1dg3A1 LEU 95 HA 0.04 0.29 0.96 -0.75 4.35 4.89 1dg3A1 LEU 95 HB2 0.19 -0.08 0.14 -0.04 1.64 1.84 1dg3A1 LEU 95 HB3 0.09 -0.03 0.00 -0.04 1.64 1.66 1dg3A1 LEU 95 HG -0.06 0.11 -0.12 -0.04 1.64 1.53 1dg3A1 LEU 95 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1dg3A1 LEU 95 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 1dg3A1 LEU 96 H 0.04 0.78 0.40 -0.55 8.37 9.04 1dg3A1 LEU 96 HA 0.09 0.33 1.02 -0.75 4.35 5.04 1dg3A1 LEU 96 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 1dg3A1 LEU 96 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.53 1dg3A1 LEU 96 HG 0.05 0.03 -0.36 -0.04 1.64 1.31 1dg3A1 LEU 96 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 1dg3A1 LEU 96 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 1dg3A1 ASP 97 H 0.13 0.68 0.32 -0.55 8.40 8.99 1dg3A1 ASP 97 HA -0.00 0.30 1.08 -0.75 4.63 5.25 1dg3A1 ASP 97 HB2 0.07 0.02 -0.19 -0.04 2.71 2.57 1dg3A1 ASP 97 HB3 0.10 -0.06 0.00 -0.04 2.70 2.71 1dg3A1 THR 98 H -0.03 0.50 0.34 -0.55 8.28 8.55 1dg3A1 THR 98 HA 0.08 0.26 0.89 -0.75 4.39 4.86 1dg3A1 THR 98 HB 0.03 -0.08 0.05 -0.04 4.32 4.27 1dg3A1 THR 98 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.13 1dg3A1 GLU 99 H 0.14 0.78 0.40 -0.55 8.60 9.38 1dg3A1 GLU 99 HA -0.01 0.12 0.95 -0.75 4.29 4.59 1dg3A1 GLU 99 HB2 0.20 0.04 0.07 -0.04 2.09 2.36 1dg3A1 GLU 99 HB3 -0.08 0.06 -0.07 -0.04 1.99 1.86 1dg3A1 GLU 99 HG2 -0.23 0.00 -0.40 -0.04 2.34 1.68 1dg3A1 GLU 99 HG3 -1.22 0.04 -0.14 -0.04 2.34 0.98 1dg3A1 GLY 100 H 0.02 0.19 0.12 -0.55 8.43 8.22 1dg3A1 GLY 100 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1dg3A1 GLY 100 HA3 0.06 0.18 0.59 -0.51 4.01 4.32 1dg3A1 LEU 101 H 0.06 0.18 -0.41 -0.55 8.37 7.66 1dg3A1 LEU 101 HA 0.08 0.00 0.40 -0.75 4.35 4.08 1dg3A1 LEU 101 HB2 0.03 0.04 -0.01 -0.04 1.64 1.66 1dg3A1 LEU 101 HB3 0.05 0.08 0.02 -0.04 1.64 1.76 1dg3A1 LEU 101 HG -0.01 0.01 -0.17 -0.04 1.64 1.44 1dg3A1 LEU 101 HD13 -0.12 0.01 0.03 -0.04 0.93 0.81 1dg3A1 LEU 101 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1dg3A1 GLY 102 H 0.16 0.14 0.25 -0.55 8.43 8.43 1dg3A1 GLY 102 HA2 0.19 0.02 0.37 -0.51 4.01 4.08 1dg3A1 GLY 102 HA3 0.21 0.14 0.45 -0.51 4.01 4.30 1dg3A1 ASP 103 H 0.09 0.48 -0.54 -0.55 8.40 7.89 1dg3A1 ASP 103 HA 0.08 0.20 0.84 -0.75 4.63 4.99 1dg3A1 ASP 103 HB2 0.06 -0.02 -0.07 -0.04 2.71 2.63 1dg3A1 ASP 103 HB3 0.04 0.05 0.11 -0.04 2.70 2.86 1dg3A1 VAL 104 H 0.08 0.09 -0.16 -0.55 8.24 7.70 1dg3A1 VAL 104 HA 0.05 0.25 0.84 -0.75 4.13 4.51 1dg3A1 VAL 104 HB 0.05 -0.14 0.11 -0.04 2.12 2.10 1dg3A1 VAL 104 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 1dg3A1 VAL 104 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 1dg3A1 GLU 105 H 0.06 0.27 -0.18 -0.55 8.60 8.20 1dg3A1 GLU 105 HA 0.06 0.07 0.37 -0.75 4.29 4.04 1dg3A1 GLU 105 HB2 0.05 0.01 0.03 -0.04 2.09 2.14 1dg3A1 GLU 105 HB3 0.04 0.06 0.04 -0.04 1.99 2.09 1dg3A1 GLU 105 HG2 0.09 -0.00 -0.03 -0.04 2.34 2.36 1dg3A1 GLU 105 HG3 0.06 0.06 0.03 -0.04 2.34 2.46 1dg3A1 LYS 106 H 0.04 0.03 -0.38 -0.55 8.42 7.55 1dg3A1 LYS 106 HA 0.03 0.21 0.75 -0.75 4.32 4.55 1dg3A1 LYS 106 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 1dg3A1 LYS 106 HB3 0.02 0.04 0.14 -0.04 1.79 1.94 1dg3A1 LYS 106 HG2 0.02 0.06 -0.06 -0.04 1.46 1.44 1dg3A1 LYS 106 HG3 0.03 -0.10 -0.08 -0.04 1.46 1.27 1dg3A1 LYS 106 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1dg3A1 LYS 106 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 1dg3A1 LYS 106 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1dg3A1 LYS 106 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1dg3A1 GLY 107 H 0.04 0.39 -0.48 -0.55 8.43 7.83 1dg3A1 GLY 107 HA2 0.03 0.24 0.87 -0.51 4.01 4.64 1dg3A1 GLY 107 HA3 0.04 -0.07 0.35 -0.51 4.01 3.81 1dg3A1 ASP 108 H 0.04 0.15 0.13 -0.55 8.40 8.17 1dg3A1 ASP 108 HA 0.05 0.17 0.65 -0.75 4.63 4.75 1dg3A1 ASP 108 HB2 0.06 -0.13 0.21 -0.04 2.71 2.80 1dg3A1 ASP 108 HB3 0.04 0.10 0.17 -0.04 2.70 2.97 1dg3A1 ASN 109 H 0.06 0.58 0.07 -0.55 8.53 8.69 1dg3A1 ASN 109 HA 0.09 0.12 0.75 -0.75 4.76 4.96 1dg3A1 ASN 109 HB2 0.11 -0.14 0.08 -0.04 2.88 2.90 1dg3A1 ASN 109 HB3 0.08 0.23 -0.21 -0.04 2.79 2.85 1dg3A1 ASN 109 HD21 0.05 0.08 0.03 -0.04 7.03 7.15 1dg3A1 ASN 109 HD22 0.10 -0.12 0.02 -0.04 7.74 7.70 1dg3A1 GLN 110 H 0.08 0.11 -0.27 -0.55 8.47 7.85 1dg3A1 GLN 110 HA 0.08 0.15 0.44 -0.75 4.36 4.28 1dg3A1 GLN 110 HB2 0.09 0.10 0.09 -0.04 2.15 2.39 1dg3A1 GLN 110 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1dg3A1 GLN 110 HG2 0.11 -0.06 -0.13 -0.04 2.40 2.27 1dg3A1 GLN 110 HG3 0.09 0.14 -0.03 -0.04 2.39 2.55 1dg3A1 GLN 110 HE21 0.05 -0.01 -0.17 -0.04 6.97 6.80 1dg3A1 GLN 110 HE22 0.06 0.13 -0.17 -0.04 7.69 7.67 1dg3A1 ASN 111 H 0.13 0.08 -0.37 -0.55 8.53 7.82 1dg3A1 ASN 111 HA 0.28 0.32 0.92 -0.75 4.76 5.53 1dg3A1 ASN 111 HB2 0.15 -0.01 -0.09 -0.04 2.88 2.89 1dg3A1 ASN 111 HB3 0.25 -0.01 0.03 -0.04 2.79 3.01 1dg3A1 ASN 111 HD21 0.10 0.15 -0.87 -0.04 7.03 6.37 1dg3A1 ASN 111 HD22 0.10 -0.04 -0.34 -0.04 7.74 7.42 1dg3A1 ASP 112 H 0.14 0.37 -0.22 -0.55 8.40 8.15 1dg3A1 ASP 112 HA 0.10 0.03 0.31 -0.75 4.63 4.31 1dg3A1 ASP 112 HB2 0.25 0.14 0.12 -0.04 2.71 3.19 1dg3A1 ASP 112 HB3 0.25 0.01 0.02 -0.04 2.70 2.94 1dg3A1 SER 113 H 0.09 0.20 -0.22 -0.55 8.46 7.98 1dg3A1 SER 113 HA 0.11 0.05 0.43 -0.75 4.49 4.33 1dg3A1 SER 113 HB2 -0.19 0.05 0.00 -0.04 3.95 3.78 1dg3A1 SER 113 HB3 -0.11 0.09 -0.04 -0.04 3.93 3.83 1dg3A1 TRP 114 H 0.14 0.15 -0.31 -0.55 7.97 7.40 1dg3A1 TRP 114 HA 0.06 0.14 0.45 -0.75 4.62 4.52 1dg3A1 TRP 114 HB2 0.06 0.09 0.12 -0.04 3.23 3.46 1dg3A1 TRP 114 HB3 0.04 0.00 -0.06 -0.04 3.23 3.17 1dg3A1 TRP 114 HD1 0.05 -0.05 0.03 -0.04 7.22 7.21 1dg3A1 TRP 114 HE1 0.05 0.04 0.01 -0.04 10.20 10.26 1dg3A1 TRP 114 HE3 0.04 -0.08 0.08 -0.04 7.59 7.58 1dg3A1 TRP 114 HZ2 0.05 0.04 0.01 -0.04 7.44 7.50 1dg3A1 TRP 114 HZ3 0.03 0.32 0.18 -0.04 7.13 7.63 1dg3A1 TRP 114 HH2 0.05 0.08 0.06 -0.04 7.19 7.34 1dg3A1 ILE 115 H 0.23 0.44 -0.15 -0.55 8.25 8.21 1dg3A1 ILE 115 HA 0.13 0.05 0.34 -0.75 4.18 3.95 1dg3A1 ILE 115 HB 0.07 0.09 0.09 -0.04 1.89 2.10 1dg3A1 ILE 115 HG12 0.16 0.18 -0.07 -0.04 1.49 1.71 1dg3A1 ILE 115 HG13 0.10 -0.08 -0.08 -0.04 1.21 1.11 1dg3A1 ILE 115 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 1dg3A1 ILE 115 HD13 0.09 -0.00 -0.11 -0.04 0.88 0.81 1dg3A1 PHE 116 H 0.14 0.39 -0.21 -0.55 8.34 8.11 1dg3A1 PHE 116 HA 0.03 0.02 0.36 -0.75 4.62 4.27 1dg3A1 PHE 116 HB2 -0.49 -0.02 0.08 -0.04 3.15 2.68 1dg3A1 PHE 116 HB3 -0.09 0.13 0.07 -0.04 3.06 3.13 1dg3A1 PHE 116 HD2 -0.11 0.02 -0.23 -0.04 7.28 6.91 1dg3A1 PHE 116 HE2 0.04 0.04 -0.13 -0.04 7.38 7.28 1dg3A1 PHE 116 HZ -0.04 0.06 -0.09 -0.04 7.32 7.21 1dg3A1 ALA 117 H 0.26 0.47 -0.21 -0.55 8.40 8.37 1dg3A1 ALA 117 HA 0.07 0.03 0.36 -0.75 4.34 4.05 1dg3A1 ALA 117 HB3 0.21 0.03 0.04 -0.04 1.41 1.65 1dg3A1 LEU 118 H 0.13 0.55 -0.22 -0.55 8.37 8.29 1dg3A1 LEU 118 HA -0.04 0.04 0.42 -0.75 4.35 4.01 1dg3A1 LEU 118 HB2 0.07 0.05 0.09 -0.04 1.64 1.81 1dg3A1 LEU 118 HB3 0.04 -0.05 -0.07 -0.04 1.64 1.52 1dg3A1 LEU 118 HG 0.09 0.10 -0.00 -0.04 1.64 1.79 1dg3A1 LEU 118 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.72 1dg3A1 LEU 118 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 1dg3A1 ALA 119 H 0.04 0.46 -0.28 -0.55 8.40 8.07 1dg3A1 ALA 119 HA 0.03 -0.02 0.29 -0.75 4.34 3.89 1dg3A1 ALA 119 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1dg3A1 VAL 120 H -0.08 0.33 -0.35 -0.55 8.24 7.59 1dg3A1 VAL 120 HA -0.16 0.04 0.42 -0.75 4.13 3.68 1dg3A1 VAL 120 HB -0.40 0.12 0.13 -0.04 2.12 1.93 1dg3A1 VAL 120 HG13 -1.39 0.00 -0.16 -0.04 0.97 -0.61 1dg3A1 VAL 120 HG23 -0.72 0.02 -0.04 -0.04 0.95 0.16 1dg3A1 LEU 121 H -0.17 0.42 -0.08 -0.55 8.37 8.00 1dg3A1 LEU 121 HA -0.09 0.09 0.37 -0.75 4.35 3.96 1dg3A1 LEU 121 HB2 -0.24 0.03 0.10 -0.04 1.64 1.48 1dg3A1 LEU 121 HB3 -0.30 -0.07 -0.07 -0.04 1.64 1.16 1dg3A1 LEU 121 HG -0.25 0.08 0.01 -0.04 1.64 1.43 1dg3A1 LEU 121 HD13 -0.86 -0.03 -0.08 -0.04 0.93 -0.07 1dg3A1 LEU 121 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.65 1dg3A1 LEU 122 H 0.01 0.39 -0.31 -0.55 8.37 7.91 1dg3A1 LEU 122 HA 0.10 0.12 0.63 -0.75 4.35 4.45 1dg3A1 LEU 122 HB2 0.05 0.03 -0.04 -0.04 1.64 1.65 1dg3A1 LEU 122 HB3 0.06 -0.09 0.00 -0.04 1.64 1.58 1dg3A1 LEU 122 HG 0.10 0.08 -0.08 -0.04 1.64 1.71 1dg3A1 LEU 122 HD13 0.06 -0.04 -0.15 -0.04 0.93 0.76 1dg3A1 LEU 122 HD23 0.18 -0.00 -0.18 -0.04 0.89 0.84 1dg3A1 SER 123 H 0.05 0.32 -0.35 -0.55 8.46 7.93 1dg3A1 SER 123 HA 0.07 0.13 0.94 -0.75 4.49 4.87 1dg3A1 SER 123 HB2 0.09 -0.00 0.07 -0.04 3.95 4.07 1dg3A1 SER 123 HB3 0.07 -0.11 -0.10 -0.04 3.93 3.75 1dg3A1 SER 124 H 0.08 0.66 0.45 -0.55 8.46 9.11 1dg3A1 SER 124 HA 0.09 0.17 0.75 -0.75 4.49 4.75 1dg3A1 SER 124 HB2 0.08 -0.01 0.16 -0.04 3.95 4.13 1dg3A1 SER 124 HB3 0.07 0.04 0.07 -0.04 3.93 4.07 1dg3A1 THR 125 H 0.09 0.41 0.42 -0.55 8.28 8.66 1dg3A1 THR 125 HA 0.17 0.21 0.90 -0.75 4.39 4.91 1dg3A1 THR 125 HB 0.07 -0.06 0.10 -0.04 4.32 4.39 1dg3A1 THR 125 HG23 0.11 -0.01 -0.24 -0.04 1.22 1.04 1dg3A1 PHE 126 H 0.25 0.86 0.21 -0.55 8.34 9.10 1dg3A1 PHE 126 HA -0.03 0.06 0.90 -0.75 4.62 4.80 1dg3A1 PHE 126 HB2 0.08 0.10 -0.09 -0.04 3.15 3.19 1dg3A1 PHE 126 HB3 0.05 0.01 0.15 -0.04 3.06 3.23 1dg3A1 PHE 126 HD2 -0.13 0.06 -0.23 -0.04 7.28 6.94 1dg3A1 PHE 126 HE2 -0.28 -0.05 -0.19 -0.04 7.38 6.82 1dg3A1 PHE 126 HZ -1.64 -0.10 -0.11 -0.04 7.32 5.43 1dg3A1 VAL 127 H -0.24 0.78 0.29 -0.55 8.24 8.52 1dg3A1 VAL 127 HA -0.12 0.23 1.00 -0.75 4.13 4.49 1dg3A1 VAL 127 HB -0.09 -0.01 0.31 -0.04 2.12 2.30 1dg3A1 VAL 127 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 1dg3A1 VAL 127 HG23 0.12 0.00 -0.12 -0.04 0.95 0.91 1dg3A1 TYR 128 H -0.27 0.81 0.45 -0.55 8.29 8.72 1dg3A1 TYR 128 HA -0.27 0.14 0.92 -0.75 4.56 4.60 1dg3A1 TYR 128 HB2 -0.10 0.01 0.01 -0.04 3.06 2.93 1dg3A1 TYR 128 HB3 -0.62 -0.00 0.16 -0.04 2.98 2.48 1dg3A1 TYR 128 HD2 -0.83 -0.04 -0.14 -0.04 7.15 6.10 1dg3A1 TYR 128 HE2 0.03 -0.06 -0.13 -0.04 6.85 6.65 1dg3A1 ASN 129 H -0.62 0.72 0.43 -0.55 8.53 8.52 1dg3A1 ASN 129 HA -0.07 0.27 1.07 -0.75 4.76 5.27 1dg3A1 ASN 129 HB2 -0.24 -0.06 0.08 -0.04 2.88 2.62 1dg3A1 ASN 129 HB3 -0.16 -0.01 -0.04 -0.04 2.79 2.54 1dg3A1 ASN 129 HD21 -0.18 0.00 -0.09 -0.04 7.03 6.72 1dg3A1 ASN 129 HD22 -0.24 0.35 0.08 -0.04 7.74 7.88 1dg3A1 SER 130 H 0.16 0.69 0.41 -0.55 8.46 9.17 1dg3A1 SER 130 HA 0.03 0.02 0.66 -0.75 4.49 4.45 1dg3A1 SER 130 HB2 0.30 -0.07 0.12 -0.04 3.95 4.26 1dg3A1 SER 130 HB3 0.31 0.06 -0.18 -0.04 3.93 4.08 1dg3A1 ILE 131 H 0.12 0.12 0.15 -0.55 8.25 8.08 1dg3A1 ILE 131 HA 0.09 0.25 1.06 -0.75 4.18 4.83 1dg3A1 ILE 131 HB 0.05 -0.07 0.06 -0.04 1.89 1.89 1dg3A1 ILE 131 HG12 -0.01 0.09 -0.11 -0.04 1.49 1.41 1dg3A1 ILE 131 HG13 0.01 -0.16 -0.22 -0.04 1.21 0.79 1dg3A1 ILE 131 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1dg3A1 ILE 131 HD13 -0.02 0.05 -0.22 -0.04 0.88 0.65 1dg3A1 GLY 132 H 0.10 0.80 0.13 -0.55 8.43 8.91 1dg3A1 GLY 132 HA2 0.01 0.11 0.31 -0.51 4.01 3.93 1dg3A1 GLY 132 HA3 0.04 0.01 0.65 -0.51 4.01 4.19 1dg3A1 THR 133 H 0.05 0.16 0.20 -0.55 8.28 8.15 1dg3A1 THR 133 HA 0.22 0.24 0.86 -0.75 4.39 4.96 1dg3A1 THR 133 HB 0.15 0.02 0.04 -0.04 4.32 4.49 1dg3A1 THR 133 HG23 -0.28 -0.00 -0.15 -0.04 1.22 0.74 1dg3A1 ILE 134 H 0.27 0.21 0.02 -0.55 8.25 8.21 1dg3A1 ILE 134 HA -0.01 0.11 0.73 -0.75 4.18 4.26 1dg3A1 ILE 134 HB -0.25 0.01 0.16 -0.04 1.89 1.77 1dg3A1 ILE 134 HG12 -1.21 0.03 -0.15 -0.04 1.49 0.12 1dg3A1 ILE 134 HG13 -0.30 -0.09 -0.16 -0.04 1.21 0.61 1dg3A1 ILE 134 HG23 -0.18 0.02 -0.11 -0.04 0.93 0.63 1dg3A1 ILE 134 HD13 -0.93 0.03 -0.10 -0.04 0.88 -0.17 1dg3A1 ASN 135 H 0.11 0.13 0.04 -0.55 8.53 8.26 1dg3A1 ASN 135 HA 0.08 0.35 0.86 -0.75 4.76 5.29 1dg3A1 ASN 135 HB2 0.07 -0.12 0.20 -0.04 2.88 2.98 1dg3A1 ASN 135 HB3 0.07 0.10 -0.08 -0.04 2.79 2.83 1dg3A1 ASN 135 HD21 0.06 0.06 0.02 -0.04 7.03 7.12 1dg3A1 ASN 135 HD22 0.05 0.07 0.00 -0.04 7.74 7.81 1dg3A1 GLN 136 H 0.09 0.19 0.15 -0.55 8.47 8.35 1dg3A1 GLN 136 HA 0.10 0.18 0.41 -0.75 4.36 4.29 1dg3A1 GLN 136 HB2 0.11 0.08 0.14 -0.04 2.15 2.43 1dg3A1 GLN 136 HB3 0.07 -0.06 0.14 -0.04 2.02 2.14 1dg3A1 GLN 136 HG2 0.07 0.02 -0.01 -0.04 2.40 2.44 1dg3A1 GLN 136 HG3 0.07 -0.02 -0.22 -0.04 2.39 2.18 1dg3A1 GLN 136 HE21 0.24 0.08 0.00 -0.04 6.97 7.25 1dg3A1 GLN 136 HE22 0.17 -0.01 0.02 -0.04 7.69 7.83 1dg3A1 GLN 137 H 0.08 0.08 -0.08 -0.55 8.47 8.01 1dg3A1 GLN 137 HA 0.08 0.10 0.42 -0.75 4.36 4.20 1dg3A1 GLN 137 HB2 0.07 0.02 0.10 -0.04 2.15 2.29 1dg3A1 GLN 137 HB3 0.09 -0.02 0.06 -0.04 2.02 2.11 1dg3A1 GLN 137 HG2 0.10 0.02 -0.18 -0.04 2.40 2.30 1dg3A1 GLN 137 HG3 0.07 0.01 0.04 -0.04 2.39 2.47 1dg3A1 GLN 137 HE21 0.06 0.02 -0.00 -0.04 6.97 7.00 1dg3A1 GLN 137 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.71 1dg3A1 ALA 138 H 0.14 -0.00 -0.32 -0.55 8.40 7.67 1dg3A1 ALA 138 HA 0.27 0.05 0.41 -0.75 4.34 4.31 1dg3A1 ALA 138 HB3 0.33 0.07 0.13 -0.04 1.41 1.91 1dg3A1 MET 139 H 0.15 0.44 -0.16 -0.55 8.47 8.36 1dg3A1 MET 139 HA 0.16 0.08 0.43 -0.75 4.52 4.44 1dg3A1 MET 139 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 1dg3A1 MET 139 HB3 -0.01 0.02 -0.07 -0.04 2.03 1.93 1dg3A1 MET 139 HG2 0.10 -0.01 -0.07 -0.04 2.63 2.60 1dg3A1 MET 139 HG3 -0.13 0.09 -0.03 -0.04 2.56 2.44 1dg3A1 MET 139 HE3 0.23 0.03 -0.13 -0.04 2.10 2.19 1dg3A1 ASP 140 H 0.08 0.47 -0.12 -0.55 8.40 8.28 1dg3A1 ASP 140 HA 0.04 0.07 0.40 -0.75 4.63 4.39 1dg3A1 ASP 140 HB2 0.06 0.05 0.13 -0.04 2.71 2.91 1dg3A1 ASP 140 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1dg3A1 GLN 141 H 0.12 0.44 -0.27 -0.55 8.47 8.21 1dg3A1 GLN 141 HA 0.13 0.01 0.50 -0.75 4.36 4.25 1dg3A1 GLN 141 HB2 0.22 0.18 0.11 -0.04 2.15 2.62 1dg3A1 GLN 141 HB3 0.22 -0.09 0.10 -0.04 2.02 2.20 1dg3A1 GLN 141 HG2 0.13 -0.07 0.06 -0.04 2.40 2.48 1dg3A1 GLN 141 HG3 0.12 0.18 0.11 -0.04 2.39 2.76 1dg3A1 GLN 141 HE21 0.11 -0.04 -0.00 -0.04 6.97 6.99 1dg3A1 GLN 141 HE22 0.10 -0.01 0.01 -0.04 7.69 7.74 1dg3A1 LEU 142 H 0.03 0.35 -0.57 -0.55 8.37 7.64 1dg3A1 LEU 142 HA -0.17 0.06 0.66 -0.75 4.35 4.15 1dg3A1 LEU 142 HB2 -0.22 0.05 0.04 -0.04 1.64 1.47 1dg3A1 LEU 142 HB3 -0.12 0.16 0.13 -0.04 1.64 1.76 1dg3A1 LEU 142 HG -0.32 -0.07 0.12 -0.04 1.64 1.33 1dg3A1 LEU 142 HD13 -0.86 -0.02 0.01 -0.04 0.93 0.02 1dg3A1 LEU 142 HD23 -0.71 0.01 -0.05 -0.04 0.89 0.10 1dg3A1 TYR 143 H -0.12 0.35 -0.60 -0.55 8.29 7.37 1dg3A1 TYR 143 HA -0.18 0.08 0.33 -0.75 4.56 4.04 1dg3A1 TYR 143 HB2 -0.18 -0.05 0.08 -0.04 3.06 2.87 1dg3A1 TYR 143 HB3 -0.20 0.28 0.17 -0.04 2.98 3.19 1dg3A1 TYR 143 HD2 -0.29 0.13 -0.10 -0.04 7.15 6.84 1dg3A1 TYR 143 HE2 -0.27 -0.03 -0.04 -0.04 6.85 6.47 1dg3A1 TYR 144 H -1.35 0.15 -0.48 -0.55 8.29 6.07 1dg3A1 TYR 144 HA -0.57 0.02 0.29 -0.75 4.56 3.56 1dg3A1 TYR 144 HB2 -2.23 0.08 -0.08 -0.04 3.06 0.79 1dg3A1 TYR 144 HB3 -0.91 -0.00 0.01 -0.04 2.98 2.03 1dg3A1 TYR 144 HD2 -0.53 -0.00 -0.05 -0.04 7.15 6.52 1dg3A1 TYR 144 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1dg3A1 VAL 145 H -0.41 0.50 -0.30 -0.55 8.24 7.48 1dg3A1 VAL 145 HA 0.09 0.06 0.36 -0.75 4.13 3.88 1dg3A1 VAL 145 HB -0.12 0.03 0.10 -0.04 2.12 2.09 1dg3A1 VAL 145 HG13 -0.09 0.04 -0.07 -0.04 0.97 0.80 1dg3A1 VAL 145 HG23 0.19 0.00 -0.02 -0.04 0.95 1.08 1dg3A1 THR 146 H -0.06 0.50 -0.31 -0.55 8.28 7.86 1dg3A1 THR 146 HA 0.08 0.10 0.51 -0.75 4.39 4.33 1dg3A1 THR 146 HB 0.05 -0.05 0.11 -0.04 4.32 4.39 1dg3A1 THR 146 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 1dg3A1 GLU 147 H 0.04 0.50 -0.40 -0.55 8.60 8.19 1dg3A1 GLU 147 HA 0.23 0.17 0.85 -0.75 4.29 4.79 1dg3A1 GLU 147 HB2 0.02 0.12 0.06 -0.04 2.09 2.24 1dg3A1 GLU 147 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1dg3A1 GLU 147 HG2 0.08 0.03 -0.10 -0.04 2.34 2.31 1dg3A1 GLU 147 HG3 0.09 0.06 -0.18 -0.04 2.34 2.27 1dg3A1 LEU 148 H 0.16 0.33 -0.18 -0.55 8.37 8.13 1dg3A1 LEU 148 HA 0.11 0.04 0.39 -0.75 4.35 4.13 1dg3A1 LEU 148 HB2 0.32 0.09 0.12 -0.04 1.64 2.12 1dg3A1 LEU 148 HB3 0.07 0.02 -0.00 -0.04 1.64 1.69 1dg3A1 LEU 148 HG 0.22 0.04 0.09 -0.04 1.64 1.94 1dg3A1 LEU 148 HD13 0.39 0.03 -0.01 -0.04 0.93 1.30 1dg3A1 LEU 148 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 1dg3A1 THR 149 H 0.14 0.16 -0.23 -0.55 8.28 7.81 1dg3A1 THR 149 HA 0.14 0.11 0.40 -0.75 4.39 4.29 1dg3A1 THR 149 HB -0.21 -0.01 0.10 -0.04 4.32 4.16 1dg3A1 THR 149 HG23 0.02 -0.01 0.04 -0.04 1.22 1.24 1dg3A1 HIS 150 H 0.05 0.27 -0.62 -0.55 8.41 7.57 1dg3A1 HIS 150 HA 0.06 0.18 0.83 -0.75 4.63 4.94 1dg3A1 HIS 150 HB2 -0.01 0.09 0.05 -0.04 3.26 3.35 1dg3A1 HIS 150 HB3 0.00 -0.03 0.10 -0.04 3.20 3.22 1dg3A1 HIS 150 HD2 0.03 0.05 0.06 -0.04 6.97 7.07 1dg3A1 HIS 150 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 1dg3A1 ARG 151 H 0.12 0.29 -0.07 -0.55 8.46 8.25 1dg3A1 ARG 151 HA 0.21 0.21 0.98 -0.75 4.34 4.98 1dg3A1 ARG 151 HB2 0.05 0.01 0.00 -0.04 1.90 1.92 1dg3A1 ARG 151 HB3 0.12 -0.06 0.08 -0.04 1.80 1.90 1dg3A1 ARG 151 HG2 -0.67 0.05 -0.15 -0.04 1.67 0.86 1dg3A1 ARG 151 HG3 -0.12 0.04 -0.29 -0.04 1.67 1.25 1dg3A1 ARG 151 HD2 -0.18 0.01 -0.17 -0.04 3.22 2.84 1dg3A1 ARG 151 HD3 -0.74 -0.06 -0.26 -0.04 3.22 2.12 1dg3A1 ILE 152 H 0.18 0.39 0.04 -0.55 8.25 8.30 1dg3A1 ILE 152 HA 0.11 0.27 0.94 -0.75 4.18 4.76 1dg3A1 ILE 152 HB -0.09 0.03 0.03 -0.04 1.89 1.82 1dg3A1 ILE 152 HG12 -0.06 0.05 -0.05 -0.04 1.49 1.39 1dg3A1 ILE 152 HG13 0.04 -0.12 -0.38 -0.04 1.21 0.71 1dg3A1 ILE 152 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.66 1dg3A1 ILE 152 HD13 -0.23 0.00 -0.04 -0.04 0.88 0.57 1dg3A1 ARG 153 H 0.11 0.61 0.19 -0.55 8.46 8.82 1dg3A1 ARG 153 HA 0.19 0.18 0.82 -0.75 4.34 4.77 1dg3A1 ARG 153 HB2 0.11 0.04 -0.20 -0.04 1.90 1.81 1dg3A1 ARG 153 HB3 0.09 -0.05 -0.10 -0.04 1.80 1.70 1dg3A1 ARG 153 HG2 0.06 0.15 -0.15 -0.04 1.67 1.70 1dg3A1 ARG 153 HG3 0.08 -0.22 -0.48 -0.04 1.67 1.01 1dg3A1 ARG 153 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.24 1dg3A1 ARG 153 HD3 0.05 -0.03 0.46 -0.04 3.22 3.66 1dg3A1 SER 154 H 0.18 0.18 0.01 -0.55 8.46 8.29 1dg3A1 SER 154 HA 0.07 0.11 0.65 -0.75 4.49 4.56 1dg3A1 SER 154 HB2 0.12 -0.05 0.16 -0.04 3.95 4.14 1dg3A1 SER 154 HB3 0.22 0.01 -0.01 -0.04 3.93 4.11 1dg3A1 LYS 155 H 0.06 0.13 0.09 -0.55 8.42 8.14 1dg3A1 LYS 155 HA 0.02 0.12 0.83 -0.75 4.32 4.53 1dg3A1 LYS 155 HB2 0.02 0.05 0.18 -0.04 1.87 2.08 1dg3A1 LYS 155 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1dg3A1 LYS 155 HG2 0.02 0.04 -0.02 -0.04 1.46 1.47 1dg3A1 LYS 155 HG3 0.04 -0.06 0.00 -0.04 1.46 1.40 1dg3A1 LYS 155 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 1dg3A1 LYS 155 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1dg3A1 LYS 155 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 1dg3A1 LYS 155 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1dg3A1 SER 156 H 0.02 0.13 0.06 -0.55 8.46 8.13 1dg3A1 SER 156 HA 0.03 0.11 0.18 -0.75 4.49 4.05 1dg3A1 SER 156 HB2 0.01 0.02 0.07 -0.04 3.95 4.02 1dg3A1 SER 156 HB3 0.02 0.06 0.05 -0.04 3.93 4.01 1dg3A1 ASP 167 HA -0.12 -0.02 0.22 -0.75 4.63 3.96 1dg3A1 ASP 167 HB2 -0.04 -0.03 0.25 -0.04 2.71 2.85 1dg3A1 ASP 167 HB3 -0.03 0.06 0.22 -0.04 2.70 2.91 1dg3A1 SER 168 H -0.39 0.26 0.16 -0.55 8.46 7.94 1dg3A1 SER 168 HA -2.42 0.09 0.39 -0.75 4.49 1.79 1dg3A1 SER 168 HB2 -1.32 0.03 0.11 -0.04 3.95 2.73 1dg3A1 SER 168 HB3 -0.69 0.06 0.17 -0.04 3.93 3.43 1dg3A1 ALA 169 H -0.28 0.05 -0.51 -0.55 8.40 7.11 1dg3A1 ALA 169 HA -0.15 0.14 0.41 -0.75 4.34 3.99 1dg3A1 ALA 169 HB3 -0.09 0.00 0.04 -0.04 1.41 1.32 1dg3A1 ASP 170 H -0.22 0.47 -0.25 -0.55 8.40 7.85 1dg3A1 ASP 170 HA -0.02 0.16 0.66 -0.75 4.63 4.67 1dg3A1 ASP 170 HB2 0.16 0.05 0.04 -0.04 2.71 2.92 1dg3A1 ASP 170 HB3 0.18 -0.02 0.08 -0.04 2.70 2.91 1dg3A1 PHE 171 H -0.38 0.33 -0.28 -0.55 8.34 7.46 1dg3A1 PHE 171 HA -1.33 -0.03 0.33 -0.75 4.62 2.84 1dg3A1 PHE 171 HB2 -0.98 0.16 0.18 -0.04 3.15 2.46 1dg3A1 PHE 171 HB3 -2.39 0.08 0.04 -0.04 3.06 0.74 1dg3A1 PHE 171 HD2 -1.41 -0.03 -0.05 -0.04 7.28 5.75 1dg3A1 PHE 171 HE2 -0.27 -0.12 -0.27 -0.04 7.38 6.68 1dg3A1 PHE 171 HZ -0.12 0.25 -0.07 -0.04 7.32 7.34 1dg3A1 VAL 172 H -0.25 0.15 -0.19 -0.55 8.24 7.40 1dg3A1 VAL 172 HA -0.25 0.39 0.37 -0.75 4.13 3.89 1dg3A1 VAL 172 HB -0.08 0.26 0.08 -0.04 2.12 2.34 1dg3A1 VAL 172 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 1dg3A1 VAL 172 HG23 -0.01 -0.02 -0.24 -0.04 0.95 0.64 1dg3A1 SER 173 H -0.11 0.32 -0.43 -0.55 8.46 7.70 1dg3A1 SER 173 HA 0.03 0.08 0.51 -0.75 4.49 4.35 1dg3A1 SER 173 HB2 0.09 -0.08 0.11 -0.04 3.95 4.03 1dg3A1 SER 173 HB3 0.04 -0.08 0.10 -0.04 3.93 3.96 1dg3A1 PHE 174 H -0.32 0.38 -0.06 -0.55 8.34 7.78 1dg3A1 PHE 174 HA 0.07 0.22 0.93 -0.75 4.62 5.08 1dg3A1 PHE 174 HB2 0.07 0.02 0.15 -0.04 3.15 3.35 1dg3A1 PHE 174 HB3 0.05 -0.12 -0.12 -0.04 3.06 2.84 1dg3A1 PHE 174 HD2 0.08 0.04 -0.13 -0.04 7.28 7.23 1dg3A1 PHE 174 HE2 0.09 -0.09 -0.17 -0.04 7.38 7.17 1dg3A1 PHE 174 HZ 0.09 -0.09 -0.18 -0.04 7.32 7.10 1dg3A1 PHE 175 H -0.20 0.33 0.18 -0.55 8.34 8.09 1dg3A1 PHE 175 HA -0.21 0.05 0.45 -0.75 4.62 4.16 1dg3A1 PHE 175 HB2 -0.41 0.19 0.15 -0.04 3.15 3.04 1dg3A1 PHE 175 HB3 -0.43 0.05 -0.01 -0.04 3.06 2.62 1dg3A1 PHE 175 HD2 -1.41 -0.02 -0.17 -0.04 7.28 5.64 1dg3A1 PHE 175 HE2 -0.79 -0.09 -0.08 -0.04 7.38 6.38 1dg3A1 PHE 175 HZ -1.36 -0.10 -0.07 -0.04 7.32 5.75 1dg3A1 PRO 176 HA 0.16 0.19 0.55 -0.51 4.44 4.82 1dg3A1 PRO 176 HB2 0.22 -0.17 -0.50 -0.04 2.28 1.80 1dg3A1 PRO 176 HB3 0.13 0.19 -0.55 -0.04 2.02 1.75 1dg3A1 PRO 176 HG2 0.33 -0.07 -0.12 -0.04 2.03 2.12 1dg3A1 PRO 176 HG3 0.14 -0.04 -0.07 -0.04 2.03 2.02 1dg3A1 PRO 176 HD2 -0.37 -0.08 0.18 -0.04 3.68 3.37 1dg3A1 PRO 176 HD3 -0.10 0.42 0.21 -0.04 3.65 4.15 1dg3A1 ASP 177 H 0.19 0.38 0.36 -0.55 8.40 8.78 1dg3A1 ASP 177 HA 0.29 0.02 0.61 -0.75 4.63 4.79 1dg3A1 ASP 177 HB2 0.21 -0.02 -0.01 -0.04 2.71 2.85 1dg3A1 ASP 177 HB3 0.17 0.05 0.13 -0.04 2.70 3.01 1dg3A1 PHE 178 H 0.36 0.77 0.35 -0.55 8.34 9.26 1dg3A1 PHE 178 HA 0.08 0.19 0.96 -0.75 4.62 5.10 1dg3A1 PHE 178 HB2 -0.46 0.07 0.07 -0.04 3.15 2.79 1dg3A1 PHE 178 HB3 -0.02 0.03 0.26 -0.04 3.06 3.30 1dg3A1 PHE 178 HD2 -0.42 -0.02 -0.07 -0.04 7.28 6.72 1dg3A1 PHE 178 HE2 0.04 -0.07 -0.09 -0.04 7.38 7.22 1dg3A1 PHE 178 HZ -0.60 -0.07 -0.08 -0.04 7.32 6.53 1dg3A1 VAL 179 H -0.37 0.75 0.36 -0.55 8.24 8.43 1dg3A1 VAL 179 HA 0.03 0.28 1.07 -0.75 4.13 4.76 1dg3A1 VAL 179 HB 0.08 -0.06 0.02 -0.04 2.12 2.12 1dg3A1 VAL 179 HG13 0.40 -0.03 -0.28 -0.04 0.97 1.02 1dg3A1 VAL 179 HG23 0.21 0.00 -0.32 -0.04 0.95 0.81 1dg3A1 TRP 180 H 0.19 0.63 0.36 -0.55 7.97 8.61 1dg3A1 TRP 180 HA -0.06 0.33 1.12 -0.75 4.62 5.26 1dg3A1 TRP 180 HB2 0.22 0.01 0.01 -0.04 3.23 3.43 1dg3A1 TRP 180 HB3 0.13 -0.10 0.15 -0.04 3.23 3.37 1dg3A1 TRP 180 HD1 0.12 0.18 -0.19 -0.04 7.22 7.29 1dg3A1 TRP 180 HE1 0.24 -0.09 -0.22 -0.04 10.20 10.09 1dg3A1 TRP 180 HE3 0.35 0.03 -0.09 -0.04 7.59 7.84 1dg3A1 TRP 180 HZ2 0.28 -0.06 -0.16 -0.04 7.44 7.46 1dg3A1 TRP 180 HZ3 0.05 0.06 -0.12 -0.04 7.13 7.08 1dg3A1 TRP 180 HH2 0.09 -0.03 -0.19 -0.04 7.19 7.02 1dg3A1 THR 181 H 0.29 0.68 0.29 -0.55 8.28 8.99 1dg3A1 THR 181 HA 0.33 0.22 1.03 -0.75 4.39 5.21 1dg3A1 THR 181 HB 0.05 -0.02 -0.09 -0.04 4.32 4.22 1dg3A1 THR 181 HG23 -0.06 -0.00 -0.18 -0.04 1.22 0.94 1dg3A1 LEU 182 H 0.23 0.72 0.36 -0.55 8.37 9.13 1dg3A1 LEU 182 HA 0.20 0.27 0.93 -0.75 4.35 5.00 1dg3A1 LEU 182 HB2 -0.05 -0.10 0.23 -0.04 1.64 1.69 1dg3A1 LEU 182 HB3 0.25 0.15 -0.04 -0.04 1.64 1.97 1dg3A1 LEU 182 HG -0.12 0.03 -0.35 -0.04 1.64 1.16 1dg3A1 LEU 182 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.67 1dg3A1 LEU 182 HD23 -0.18 0.02 -0.36 -0.04 0.89 0.32 1dg3A1 ARG 183 H 0.11 0.64 0.31 -0.55 8.46 8.98 1dg3A1 ARG 183 HA 0.19 0.04 0.68 -0.75 4.34 4.49 1dg3A1 ARG 183 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 1dg3A1 ARG 183 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.73 1dg3A1 ARG 183 HG2 -0.13 -0.03 -0.10 -0.04 1.67 1.38 1dg3A1 ARG 183 HG3 -0.15 0.31 -0.01 -0.04 1.67 1.79 1dg3A1 ARG 183 HD2 -0.29 -0.05 -0.09 -0.04 3.22 2.75 1dg3A1 ARG 183 HD3 -0.63 -0.01 -0.11 -0.04 3.22 2.43 1dg3A1 ASP 184 H 0.13 0.20 0.01 -0.55 8.40 8.20 1dg3A1 ASP 184 HA 0.06 -0.01 0.21 -0.75 4.63 4.13 1dg3A1 ASP 184 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1dg3A1 ASP 184 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 1dg3A1 PHE 185 H 0.27 0.46 -0.01 -0.55 8.34 8.51 1dg3A1 PHE 185 HA -0.02 0.13 0.37 -0.75 4.62 4.35 1dg3A1 PHE 185 HB2 0.01 0.01 0.17 -0.04 3.15 3.30 1dg3A1 PHE 185 HB3 -0.03 -0.01 0.04 -0.04 3.06 3.02 1dg3A1 PHE 185 HD2 -0.09 0.23 0.02 -0.04 7.28 7.39 1dg3A1 PHE 185 HE2 -0.29 -0.05 -0.09 -0.04 7.38 6.91 1dg3A1 PHE 185 HZ -1.21 0.01 -0.08 -0.04 7.32 6.00 1dg3A1 SER 186 H -0.45 0.04 0.17 -0.55 8.46 7.68 1dg3A1 SER 186 HA -0.14 0.18 0.69 -0.75 4.49 4.47 1dg3A1 SER 186 HB2 -0.15 -0.02 0.06 -0.04 3.95 3.80 1dg3A1 SER 186 HB3 -0.11 0.06 0.10 -0.04 3.93 3.93 1dg3A1 LEU 187 H -1.26 -0.01 -0.08 -0.55 8.37 6.48 1dg3A1 LEU 187 HA -0.26 0.14 0.56 -0.75 4.35 4.04 1dg3A1 LEU 187 HB2 -1.01 -0.02 -0.06 -0.04 1.64 0.51 1dg3A1 LEU 187 HB3 -0.23 0.06 -0.09 -0.04 1.64 1.33 1dg3A1 LEU 187 HG -0.54 -0.10 -0.05 -0.04 1.64 0.90 1dg3A1 LEU 187 HD13 -0.17 0.01 -0.06 -0.04 0.93 0.68 1dg3A1 LEU 187 HD23 -0.15 0.03 -0.07 -0.04 0.89 0.65 1dg3A1 ASP 188 H -0.08 0.20 0.05 -0.55 8.40 8.02 1dg3A1 ASP 188 HA 0.02 0.12 0.77 -0.75 4.63 4.79 1dg3A1 ASP 188 HB2 -0.01 0.01 0.02 -0.04 2.71 2.70 1dg3A1 ASP 188 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 1dg3A1 LEU 189 H 0.07 0.17 -0.09 -0.55 8.37 7.97 1dg3A1 LEU 189 HA 0.03 0.16 0.38 -0.75 4.35 4.16 1dg3A1 LEU 189 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.62 1dg3A1 LEU 189 HB3 0.02 0.41 0.05 -0.04 1.64 2.08 1dg3A1 LEU 189 HG 0.21 -0.05 -0.21 -0.04 1.64 1.54 1dg3A1 LEU 189 HD13 -0.22 -0.01 -0.23 -0.04 0.93 0.44 1dg3A1 LEU 189 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 1dg3A1 GLN 194 HA 0.01 0.02 0.18 -0.75 4.36 3.81 1dg3A1 GLN 194 HB2 0.00 -0.14 0.15 -0.04 2.15 2.13 1dg3A1 GLN 194 HB3 0.00 0.02 -0.12 -0.04 2.02 1.88 1dg3A1 GLN 194 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 1dg3A1 GLN 194 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 1dg3A1 GLN 194 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1dg3A1 GLN 194 HE22 -0.01 0.02 0.04 -0.04 7.69 7.70 1dg3A1 PRO 195 HA 0.03 0.02 0.51 -0.51 4.44 4.49 1dg3A1 PRO 195 HB2 0.02 0.15 0.15 -0.04 2.28 2.56 1dg3A1 PRO 195 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1dg3A1 PRO 195 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 1dg3A1 PRO 195 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1dg3A1 PRO 195 HD2 0.01 0.06 -0.61 -0.04 3.68 3.09 1dg3A1 PRO 195 HD3 0.01 0.10 -0.05 -0.04 3.65 3.68 1dg3A1 LEU 196 H 0.03 -0.05 -1.81 -0.55 8.37 5.98 1dg3A1 LEU 196 HA 0.09 0.04 0.14 -0.75 4.35 3.86 1dg3A1 LEU 196 HB2 0.06 0.36 -0.18 -0.04 1.64 1.84 1dg3A1 LEU 196 HB3 0.06 -0.16 -0.00 -0.04 1.64 1.50 1dg3A1 LEU 196 HG 0.14 -0.05 -0.04 -0.04 1.64 1.65 1dg3A1 LEU 196 HD13 0.21 -0.03 -0.23 -0.04 0.93 0.84 1dg3A1 LEU 196 HD23 0.20 0.02 0.00 -0.04 0.89 1.07 1dg3A1 THR 197 H 0.03 0.18 0.04 -0.55 8.28 7.99 1dg3A1 THR 197 HA -0.03 0.20 0.71 -0.75 4.39 4.51 1dg3A1 THR 197 HB -0.06 0.06 0.19 -0.04 4.32 4.47 1dg3A1 THR 197 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 1dg3A1 PRO 198 HA -0.11 0.08 0.40 -0.51 4.44 4.29 1dg3A1 PRO 198 HB2 -0.25 0.20 0.10 -0.04 2.28 2.29 1dg3A1 PRO 198 HB3 -0.27 -0.00 -0.11 -0.04 2.02 1.60 1dg3A1 PRO 198 HG2 -0.22 0.09 0.14 -0.04 2.03 2.00 1dg3A1 PRO 198 HG3 -0.25 0.03 0.08 -0.04 2.03 1.85 1dg3A1 PRO 198 HD2 -0.14 0.14 0.26 -0.04 3.68 3.90 1dg3A1 PRO 198 HD3 -0.10 0.16 0.26 -0.04 3.65 3.92 1dg3A1 ASP 199 H -0.12 0.19 -0.07 -0.55 8.40 7.85 1dg3A1 ASP 199 HA -0.07 0.07 0.41 -0.75 4.63 4.29 1dg3A1 ASP 199 HB2 -0.08 -0.02 0.09 -0.04 2.71 2.66 1dg3A1 ASP 199 HB3 -0.06 0.11 0.03 -0.04 2.70 2.73 1dg3A1 GLU 200 H -0.01 0.06 -0.35 -0.55 8.60 7.75 1dg3A1 GLU 200 HA -0.08 0.10 0.42 -0.75 4.29 3.97 1dg3A1 GLU 200 HB2 0.08 0.03 0.07 -0.04 2.09 2.22 1dg3A1 GLU 200 HB3 0.05 0.07 0.03 -0.04 1.99 2.10 1dg3A1 GLU 200 HG2 -0.03 0.07 0.01 -0.04 2.34 2.34 1dg3A1 GLU 200 HG3 -0.01 -0.13 0.04 -0.04 2.34 2.20 1dg3A1 TYR 201 H 0.14 0.44 -0.27 -0.55 8.29 8.04 1dg3A1 TYR 201 HA 0.13 0.03 0.35 -0.75 4.56 4.32 1dg3A1 TYR 201 HB2 0.02 0.01 -0.02 -0.04 3.06 3.02 1dg3A1 TYR 201 HB3 -0.08 0.18 0.16 -0.04 2.98 3.19 1dg3A1 TYR 201 HD2 -0.03 0.04 -0.07 -0.04 7.15 7.04 1dg3A1 TYR 201 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 1dg3A1 LEU 202 H 0.01 0.52 -0.14 -0.55 8.37 8.21 1dg3A1 LEU 202 HA -0.26 -0.01 0.36 -0.75 4.35 3.69 1dg3A1 LEU 202 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 1dg3A1 LEU 202 HB3 -0.01 0.11 0.08 -0.04 1.64 1.78 1dg3A1 LEU 202 HG 0.06 0.06 -0.30 -0.04 1.64 1.43 1dg3A1 LEU 202 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.94 1dg3A1 LEU 202 HD23 0.24 -0.00 -0.20 -0.04 0.89 0.88 1dg3A1 THR 203 H -0.08 0.53 -0.16 -0.55 8.28 8.02 1dg3A1 THR 203 HA -0.08 0.05 0.33 -0.75 4.39 3.93 1dg3A1 THR 203 HB -0.24 0.05 0.15 -0.04 4.32 4.24 1dg3A1 THR 203 HG23 -0.20 -0.01 -0.12 -0.04 1.22 0.84 1dg3A1 TYR 204 H -0.08 0.56 -0.18 -0.55 8.29 8.04 1dg3A1 TYR 204 HA -0.03 0.02 0.44 -0.75 4.56 4.24 1dg3A1 TYR 204 HB2 -0.06 0.11 0.16 -0.04 3.06 3.22 1dg3A1 TYR 204 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.84 1dg3A1 TYR 204 HD2 0.02 0.01 -0.01 -0.04 7.15 7.12 1dg3A1 TYR 204 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1dg3A1 SER 205 H -0.16 0.50 -0.19 -0.55 8.46 8.07 1dg3A1 SER 205 HA -0.08 -0.03 0.40 -0.75 4.49 4.03 1dg3A1 SER 205 HB2 -0.31 0.10 0.14 -0.04 3.95 3.84 1dg3A1 SER 205 HB3 -0.25 -0.09 0.04 -0.04 3.93 3.59 1dg3A1 LEU 206 H -0.06 0.40 -0.48 -0.55 8.37 7.68 1dg3A1 LEU 206 HA -0.07 0.08 0.69 -0.75 4.35 4.30 1dg3A1 LEU 206 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 1dg3A1 LEU 206 HB3 -0.06 -0.06 0.14 -0.04 1.64 1.61 1dg3A1 LEU 206 HG -0.00 0.12 -0.08 -0.04 1.64 1.64 1dg3A1 LEU 206 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 1dg3A1 LEU 206 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1dg3A1 LYS 207 H 0.03 0.42 -0.37 -0.55 8.42 7.94 1dg3A1 LYS 207 HA -0.03 -0.02 0.47 -0.75 4.32 3.99 1dg3A1 LYS 207 HB2 0.12 0.05 0.10 -0.04 1.87 2.10 1dg3A1 LYS 207 HB3 0.11 -0.03 0.04 -0.04 1.79 1.86 1dg3A1 LYS 207 HG2 0.06 0.17 0.14 -0.04 1.46 1.79 1dg3A1 LYS 207 HG3 0.22 -0.09 0.10 -0.04 1.46 1.66 1dg3A1 LYS 207 HD2 0.11 -0.04 0.03 -0.04 1.69 1.75 1dg3A1 LYS 207 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1dg3A1 LYS 207 HE2 -0.10 0.04 -0.12 -0.04 2.99 2.78 1dg3A1 LYS 207 HE3 0.11 -0.05 -0.03 -0.04 2.99 2.99 1dg3A1 LEU 208 H -0.19 0.05 0.14 -0.55 8.37 7.83 1dg3A1 LEU 208 HA 0.10 0.15 0.56 -0.75 4.35 4.41 1dg3A1 LEU 208 HB2 -1.22 -0.04 -0.01 -0.04 1.64 0.33 1dg3A1 LEU 208 HB3 -0.25 -0.03 0.07 -0.04 1.64 1.39 1dg3A1 LEU 208 HG -0.38 0.05 0.05 -0.04 1.64 1.31 1dg3A1 LEU 208 HD13 -0.50 -0.02 -0.01 -0.04 0.93 0.36 1dg3A1 LEU 208 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.64 1dg3A1 LYS 209 H 0.21 0.14 0.13 -0.55 8.42 8.34 1dg3A1 LYS 209 HA 0.08 0.12 0.75 -0.75 4.32 4.52 1dg3A1 LYS 209 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.90 1dg3A1 LYS 209 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.68 1dg3A1 LYS 209 HG2 -0.20 -0.01 0.05 -0.04 1.46 1.26 1dg3A1 LYS 209 HG3 -0.51 0.08 -0.04 -0.04 1.46 0.96 1dg3A1 LYS 209 HD2 -1.31 0.02 -0.00 -0.04 1.69 0.36 1dg3A1 LYS 209 HD3 -0.32 -0.08 -0.02 -0.04 1.68 1.22 1dg3A1 LYS 209 HE2 -0.40 -0.06 -0.02 -0.04 2.99 2.47 1dg3A1 LYS 209 HE3 -0.27 -0.02 -0.01 -0.04 2.99 2.65 1dg3A1 LYS 210 H 0.10 0.11 0.15 -0.55 8.42 8.24 1dg3A1 LYS 210 HA 0.17 0.11 0.56 -0.75 4.32 4.40 1dg3A1 LYS 210 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1dg3A1 LYS 210 HB3 -0.08 -0.06 0.10 -0.04 1.79 1.71 1dg3A1 LYS 210 HG2 -0.55 0.04 -0.02 -0.04 1.46 0.89 1dg3A1 LYS 210 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1dg3A1 LYS 210 HD2 -0.09 -0.04 0.04 -0.04 1.69 1.55 1dg3A1 LYS 210 HD3 -0.20 -0.04 0.03 -0.04 1.68 1.43 1dg3A1 LYS 210 HE2 -0.52 0.13 0.03 -0.04 2.99 2.59 1dg3A1 LYS 210 HE3 -0.10 0.02 0.03 -0.04 2.99 2.89 1dg3A1 GLY 211 H 0.02 0.09 0.14 -0.55 8.43 8.13 1dg3A1 GLY 211 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 1dg3A1 GLY 211 HA3 0.01 0.17 0.84 -0.51 4.01 4.52 1dg3A1 THR 212 H 0.01 0.12 0.12 -0.55 8.28 7.99 1dg3A1 THR 212 HA 0.04 0.32 0.96 -0.75 4.39 4.95 1dg3A1 THR 212 HB 0.02 0.03 0.18 -0.04 4.32 4.51 1dg3A1 THR 212 HG23 0.02 0.00 -0.10 -0.04 1.22 1.11 1dg3A1 SER 213 H 0.01 0.10 -0.10 -0.55 8.46 7.92 1dg3A1 SER 213 HA 0.01 0.13 0.50 -0.75 4.49 4.38 1dg3A1 SER 213 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1dg3A1 SER 213 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 1dg3A1 GLN 214 H 0.01 0.18 0.20 -0.55 8.47 8.32 1dg3A1 GLN 214 HA 0.02 0.15 0.39 -0.75 4.36 4.16 1dg3A1 GLN 214 HB2 0.01 0.06 0.16 -0.04 2.15 2.35 1dg3A1 GLN 214 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 1dg3A1 GLN 214 HG2 0.02 -0.01 -0.22 -0.04 2.40 2.14 1dg3A1 GLN 214 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1dg3A1 GLN 214 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 1dg3A1 GLN 214 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 1dg3A1 LYS 215 H 0.02 0.08 -0.14 -0.55 8.42 7.82 1dg3A1 LYS 215 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1dg3A1 LYS 215 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1dg3A1 LYS 215 HB3 0.01 0.04 -0.07 -0.04 1.79 1.74 1dg3A1 LYS 215 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1dg3A1 LYS 215 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1dg3A1 LYS 215 HD2 0.04 0.03 -0.06 -0.04 1.69 1.66 1dg3A1 LYS 215 HD3 0.08 -0.03 0.15 -0.04 1.68 1.84 1dg3A1 LYS 215 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 1dg3A1 LYS 215 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 1dg3A1 ASP 216 H 0.03 0.13 -0.52 -0.55 8.40 7.49 1dg3A1 ASP 216 HA 0.06 0.10 0.48 -0.75 4.63 4.52 1dg3A1 ASP 216 HB2 0.03 0.07 -0.03 -0.04 2.71 2.74 1dg3A1 ASP 216 HB3 0.06 0.19 -0.18 -0.04 2.70 2.72 1dg3A1 GLU 217 H 0.05 0.44 -0.08 -0.55 8.60 8.47 1dg3A1 GLU 217 HA 0.06 0.06 0.40 -0.75 4.29 4.05 1dg3A1 GLU 217 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 1dg3A1 GLU 217 HB3 0.03 -0.01 0.03 -0.04 1.99 2.01 1dg3A1 GLU 217 HG2 0.04 -0.00 -0.00 -0.04 2.34 2.34 1dg3A1 GLU 217 HG3 0.04 0.13 -0.11 -0.04 2.34 2.35 1dg3A1 THR 218 H 0.06 0.32 -0.41 -0.55 8.28 7.70 1dg3A1 THR 218 HA 0.03 0.04 0.40 -0.75 4.39 4.10 1dg3A1 THR 218 HB 0.08 0.15 0.08 -0.04 4.32 4.58 1dg3A1 THR 218 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1dg3A1 PHE 219 H 0.21 0.24 -0.33 -0.55 8.34 7.90 1dg3A1 PHE 219 HA 0.01 0.01 0.47 -0.75 4.62 4.36 1dg3A1 PHE 219 HB2 0.01 -0.02 0.15 -0.04 3.15 3.25 1dg3A1 PHE 219 HB3 0.01 0.13 0.24 -0.04 3.06 3.40 1dg3A1 PHE 219 HD2 0.01 -0.07 -0.09 -0.04 7.28 7.09 1dg3A1 PHE 219 HE2 0.01 0.08 -0.04 -0.04 7.38 7.39 1dg3A1 PHE 219 HZ 0.01 0.08 -0.03 -0.04 7.32 7.33 1dg3A1 ASN 220 H 0.16 0.46 -0.09 -0.55 8.53 8.52 1dg3A1 ASN 220 HA -0.04 0.13 0.54 -0.75 4.76 4.64 1dg3A1 ASN 220 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 1dg3A1 ASN 220 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.74 1dg3A1 ASN 220 HD21 0.14 0.15 -0.02 -0.04 7.03 7.26 1dg3A1 ASN 220 HD22 0.10 -0.11 -0.18 -0.04 7.74 7.51 1dg3A1 LEU 221 H -0.01 0.49 -0.15 -0.55 8.37 8.15 1dg3A1 LEU 221 HA -0.05 -0.03 0.35 -0.75 4.35 3.87 1dg3A1 LEU 221 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 1dg3A1 LEU 221 HB3 -0.02 0.10 0.14 -0.04 1.64 1.82 1dg3A1 LEU 221 HG -0.01 -0.03 -0.15 -0.04 1.64 1.40 1dg3A1 LEU 221 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 1dg3A1 LEU 221 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1dg3A1 PRO 222 HA -0.09 0.00 0.36 -0.51 4.44 4.19 1dg3A1 PRO 222 HB2 -0.09 0.04 -0.06 -0.04 2.28 2.12 1dg3A1 PRO 222 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.92 1dg3A1 PRO 222 HG2 -0.17 0.10 -0.03 -0.04 2.03 1.89 1dg3A1 PRO 222 HG3 -0.09 0.02 -0.02 -0.04 2.03 1.89 1dg3A1 PRO 222 HD2 -0.09 0.15 -0.34 -0.04 3.68 3.36 1dg3A1 PRO 222 HD3 -0.05 0.09 0.09 -0.04 3.65 3.73 1dg3A1 ARG 223 H -0.16 0.25 -0.42 -0.55 8.46 7.58 1dg3A1 ARG 223 HA -0.12 0.02 0.46 -0.75 4.34 3.95 1dg3A1 ARG 223 HB2 -0.16 0.04 0.09 -0.04 1.90 1.82 1dg3A1 ARG 223 HB3 -0.13 0.19 -0.00 -0.04 1.80 1.81 1dg3A1 ARG 223 HG2 -0.16 -0.05 -0.00 -0.04 1.67 1.42 1dg3A1 ARG 223 HG3 -0.30 -0.03 0.02 -0.04 1.67 1.31 1dg3A1 ARG 223 HD2 -0.54 -0.07 -0.09 -0.04 3.22 2.48 1dg3A1 ARG 223 HD3 -0.14 0.11 -0.33 -0.04 3.22 2.82 1dg3A1 LEU 224 H -0.15 0.67 -0.01 -0.55 8.37 8.34 1dg3A1 LEU 224 HA -0.18 0.03 0.43 -0.75 4.35 3.88 1dg3A1 LEU 224 HB2 -0.14 0.15 0.16 -0.04 1.64 1.77 1dg3A1 LEU 224 HB3 -0.18 -0.06 -0.05 -0.04 1.64 1.30 1dg3A1 LEU 224 HG -0.13 0.05 0.02 -0.04 1.64 1.53 1dg3A1 LEU 224 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1dg3A1 LEU 224 HD23 -0.13 -0.02 0.00 -0.04 0.89 0.71 1dg3A1 CYS 225 H -0.24 0.53 -0.14 -0.55 8.50 8.11 1dg3A1 CYS 225 HA -1.22 -0.01 0.39 -0.75 4.58 2.99 1dg3A1 CYS 225 HB2 -0.16 0.06 0.07 -0.04 2.97 2.91 1dg3A1 CYS 225 HB3 -0.14 0.02 -0.03 -0.04 2.97 2.78 1dg3A1 ILE 226 H -0.19 0.54 -0.15 -0.55 8.25 7.89 1dg3A1 ILE 226 HA 0.03 -0.01 0.35 -0.75 4.18 3.79 1dg3A1 ILE 226 HB -0.17 0.10 0.15 -0.04 1.89 1.93 1dg3A1 ILE 226 HG12 -0.54 -0.07 0.01 -0.04 1.49 0.85 1dg3A1 ILE 226 HG13 -0.20 0.18 0.11 -0.04 1.21 1.26 1dg3A1 ILE 226 HG23 -0.49 -0.01 -0.14 -0.04 0.93 0.24 1dg3A1 ILE 226 HD13 -0.17 -0.03 -0.07 -0.04 0.88 0.57 1dg3A1 ARG 227 H -0.15 0.52 -0.13 -0.55 8.46 8.15 1dg3A1 ARG 227 HA -0.04 0.05 0.39 -0.75 4.34 3.99 1dg3A1 ARG 227 HB2 -0.13 0.03 0.14 -0.04 1.90 1.90 1dg3A1 ARG 227 HB3 -0.08 -0.08 0.02 -0.04 1.80 1.62 1dg3A1 ARG 227 HG2 -0.06 -0.07 0.02 -0.04 1.67 1.51 1dg3A1 ARG 227 HG3 -0.10 0.08 0.11 -0.04 1.67 1.73 1dg3A1 ARG 227 HD2 -0.09 0.14 0.00 -0.04 3.22 3.23 1dg3A1 ARG 227 HD3 -0.12 -0.03 -0.08 -0.04 3.22 2.94 1dg3A1 LYS 228 H -0.25 0.49 -0.20 -0.55 8.42 7.91 1dg3A1 LYS 228 HA -0.05 0.17 0.76 -0.75 4.32 4.44 1dg3A1 LYS 228 HB2 -0.37 0.05 0.05 -0.04 1.87 1.56 1dg3A1 LYS 228 HB3 -0.06 -0.09 0.03 -0.04 1.79 1.63 1dg3A1 LYS 228 HG2 -0.08 -0.03 -0.05 -0.04 1.46 1.25 1dg3A1 LYS 228 HG3 -0.15 0.04 -0.02 -0.04 1.46 1.29 1dg3A1 LYS 228 HD2 -0.10 -0.08 -0.03 -0.04 1.69 1.43 1dg3A1 LYS 228 HD3 -0.17 0.00 -0.07 -0.04 1.68 1.39 1dg3A1 LYS 228 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 1dg3A1 LYS 228 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1dg3A1 PHE 229 H -0.12 0.53 -0.04 -0.55 8.34 8.17 1dg3A1 PHE 229 HA -0.37 0.02 0.67 -0.75 4.62 4.19 1dg3A1 PHE 229 HB2 -0.23 0.11 0.07 -0.04 3.15 3.06 1dg3A1 PHE 229 HB3 -0.78 -0.07 -0.03 -0.04 3.06 2.13 1dg3A1 PHE 229 HD2 -0.03 0.04 -0.21 -0.04 7.28 7.04 1dg3A1 PHE 229 HE2 -0.05 -0.04 -0.04 -0.04 7.38 7.21 1dg3A1 PHE 229 HZ -0.07 -0.09 -0.02 -0.04 7.32 7.10 1dg3A1 PHE 230 H 0.26 0.33 -0.04 -0.55 8.34 8.34 1dg3A1 PHE 230 HA 0.17 0.27 0.77 -0.75 4.62 5.07 1dg3A1 PHE 230 HB2 0.05 0.04 0.11 -0.04 3.15 3.31 1dg3A1 PHE 230 HB3 0.20 0.03 0.08 -0.04 3.06 3.33 1dg3A1 PHE 230 HD2 0.06 0.32 0.01 -0.04 7.28 7.63 1dg3A1 PHE 230 HE2 -0.19 -0.05 -0.10 -0.04 7.38 7.01 1dg3A1 PHE 230 HZ -0.25 -0.10 -0.08 -0.04 7.32 6.85 1dg3A1 PRO 231 HA 0.08 0.04 0.41 -0.51 4.44 4.46 1dg3A1 PRO 231 HB2 0.09 -0.09 -0.01 -0.04 2.28 2.23 1dg3A1 PRO 231 HB3 0.06 0.16 0.12 -0.04 2.02 2.33 1dg3A1 PRO 231 HG2 0.17 -0.17 -0.02 -0.04 2.03 1.96 1dg3A1 PRO 231 HG3 0.12 0.22 -0.01 -0.04 2.03 2.31 1dg3A1 PRO 231 HD2 0.27 0.28 0.02 -0.04 3.68 4.21 1dg3A1 PRO 231 HD3 0.08 0.23 0.17 -0.04 3.65 4.09 1dg3A1 LYS 232 H 0.23 0.21 -0.06 -0.55 8.42 8.24 1dg3A1 LYS 232 HA 0.12 0.16 0.81 -0.75 4.32 4.66 1dg3A1 LYS 232 HB2 0.17 -0.07 0.02 -0.04 1.87 1.95 1dg3A1 LYS 232 HB3 0.15 -0.01 0.00 -0.04 1.79 1.89 1dg3A1 LYS 232 HG2 0.09 0.08 -0.01 -0.04 1.46 1.58 1dg3A1 LYS 232 HG3 0.11 -0.00 -0.34 -0.04 1.46 1.18 1dg3A1 LYS 232 HD2 0.10 0.01 -0.04 -0.04 1.69 1.72 1dg3A1 LYS 232 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.69 1dg3A1 LYS 232 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1dg3A1 LYS 232 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 1dg3A1 LYS 233 H 0.13 0.22 0.19 -0.55 8.42 8.40 1dg3A1 LYS 233 HA 0.29 0.36 1.02 -0.75 4.32 5.23 1dg3A1 LYS 233 HB2 0.11 -0.05 0.03 -0.04 1.87 1.92 1dg3A1 LYS 233 HB3 0.22 -0.06 -0.04 -0.04 1.79 1.86 1dg3A1 LYS 233 HG2 0.08 -0.04 -0.14 -0.04 1.46 1.33 1dg3A1 LYS 233 HG3 0.20 0.07 -0.12 -0.04 1.46 1.57 1dg3A1 LYS 233 HD2 0.15 -0.16 -0.65 -0.04 1.69 0.99 1dg3A1 LYS 233 HD3 0.08 -0.07 -0.13 -0.04 1.68 1.52 1dg3A1 LYS 233 HE2 0.03 -0.17 -0.15 -0.04 2.99 2.65 1dg3A1 LYS 233 HE3 0.14 0.12 -0.05 -0.04 2.99 3.16 1dg3A1 LYS 234 H 0.18 0.52 0.35 -0.55 8.42 8.92 1dg3A1 LYS 234 HA -0.08 0.05 0.75 -0.75 4.32 4.29 1dg3A1 LYS 234 HB2 0.04 0.08 -0.23 -0.04 1.87 1.72 1dg3A1 LYS 234 HB3 0.05 0.00 -0.01 -0.04 1.79 1.79 1dg3A1 LYS 234 HG2 -0.84 0.02 -0.10 -0.04 1.46 0.50 1dg3A1 LYS 234 HG3 -0.80 -0.02 -0.19 -0.04 1.46 0.42 1dg3A1 LYS 234 HD2 -0.32 -0.09 0.16 -0.04 1.69 1.40 1dg3A1 LYS 234 HD3 -0.19 0.06 0.03 -0.04 1.68 1.54 1dg3A1 LYS 234 HE2 -0.93 0.03 -0.01 -0.04 2.99 2.04 1dg3A1 LYS 234 HE3 -1.10 0.03 0.02 -0.04 2.99 1.90 1dg3A1 CYS 235 H -0.29 0.16 0.15 -0.55 8.50 7.98 1dg3A1 CYS 235 HA 0.05 0.33 1.08 -0.75 4.58 5.29 1dg3A1 CYS 235 HB2 0.02 0.02 -0.11 -0.04 2.97 2.86 1dg3A1 CYS 235 HB3 -0.11 -0.14 -0.26 -0.04 2.97 2.42 1dg3A1 PHE 236 H 0.15 0.64 0.33 -0.55 8.34 8.91 1dg3A1 PHE 236 HA -0.22 0.12 0.89 -0.75 4.62 4.65 1dg3A1 PHE 236 HB2 0.08 -0.04 0.02 -0.04 3.15 3.18 1dg3A1 PHE 236 HB3 -0.43 0.06 -0.04 -0.04 3.06 2.61 1dg3A1 PHE 236 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.05 1dg3A1 PHE 236 HE2 -0.20 0.04 -0.13 -0.04 7.38 7.05 1dg3A1 PHE 236 HZ -0.87 0.03 -0.03 -0.04 7.32 6.41 1dg3A1 VAL 237 H -0.31 0.19 0.20 -0.55 8.24 7.78 1dg3A1 VAL 237 HA -0.11 0.24 1.10 -0.75 4.13 4.61 1dg3A1 VAL 237 HB -0.49 0.04 0.10 -0.04 2.12 1.73 1dg3A1 VAL 237 HG13 -1.02 -0.01 -0.09 -0.04 0.97 -0.19 1dg3A1 VAL 237 HG23 -0.29 -0.01 -0.00 -0.04 0.95 0.60 1dg3A1 PHE 238 H 0.26 0.58 0.39 -0.55 8.34 9.01 1dg3A1 PHE 238 HA 0.07 0.16 0.96 -0.75 4.62 5.06 1dg3A1 PHE 238 HB2 0.11 -0.13 0.11 -0.04 3.15 3.20 1dg3A1 PHE 238 HB3 0.26 0.09 0.08 -0.04 3.06 3.45 1dg3A1 PHE 238 HD2 -0.10 0.05 -0.24 -0.04 7.28 6.95 1dg3A1 PHE 238 HE2 -0.19 -0.01 -0.27 -0.04 7.38 6.87 1dg3A1 PHE 238 HZ -0.70 0.02 -0.14 -0.04 7.32 6.46 1dg3A1 ASP 239 H 0.28 0.11 0.11 -0.55 8.40 8.36 1dg3A1 ASP 239 HA 0.13 0.20 0.66 -0.75 4.63 4.86 1dg3A1 ASP 239 HB2 0.17 -0.07 -0.01 -0.04 2.71 2.76 1dg3A1 ASP 239 HB3 0.08 0.04 0.09 -0.04 2.70 2.87 1dg3A1 ARG 240 H 0.01 0.15 0.13 -0.55 8.46 8.19 1dg3A1 ARG 240 HA -0.16 0.06 0.46 -0.75 4.34 3.95 1dg3A1 ARG 240 HB2 -0.08 0.13 0.05 -0.04 1.90 1.95 1dg3A1 ARG 240 HB3 -0.13 0.00 0.14 -0.04 1.80 1.77 1dg3A1 ARG 240 HG2 -0.03 -0.05 0.09 -0.04 1.67 1.64 1dg3A1 ARG 240 HG3 -0.02 -0.01 0.12 -0.04 1.67 1.72 1dg3A1 ARG 240 HD2 -0.02 0.01 0.04 -0.04 3.22 3.20 1dg3A1 ARG 240 HD3 -0.03 0.09 0.06 -0.04 3.22 3.29 1dg3A1 PRO 241 HA -1.16 0.05 0.48 -0.51 4.44 3.30 1dg3A1 PRO 241 HB2 -0.46 -0.01 0.13 -0.04 2.28 1.90 1dg3A1 PRO 241 HB3 -0.84 0.03 0.09 -0.04 2.02 1.26 1dg3A1 PRO 241 HG2 -0.55 0.05 0.10 -0.04 2.03 1.58 1dg3A1 PRO 241 HG3 -1.38 0.07 0.09 -0.04 2.03 0.77 1dg3A1 PRO 241 HD2 -0.35 0.08 0.24 -0.04 3.68 3.61 1dg3A1 PRO 241 HD3 -0.40 0.11 0.26 -0.04 3.65 3.58 1dg3A1 VAL 242 H -0.27 0.14 0.02 -0.55 8.24 7.58 1dg3A1 VAL 242 HA -0.07 0.14 1.10 -0.75 4.13 4.54 1dg3A1 VAL 242 HB -0.10 -0.03 0.22 -0.04 2.12 2.16 1dg3A1 VAL 242 HG13 -0.12 0.04 -0.01 -0.04 0.97 0.83 1dg3A1 VAL 242 HG23 -0.35 -0.00 -0.02 -0.04 0.95 0.54 1dg3A1 HIS 243 H 0.14 0.19 0.33 -0.55 8.41 8.53 1dg3A1 HIS 243 HA -0.03 0.07 0.24 -0.75 4.63 4.16 1dg3A1 HIS 243 HB2 -0.05 0.22 -0.03 -0.04 3.26 3.37 1dg3A1 HIS 243 HB3 -0.03 0.01 0.10 -0.04 3.20 3.23 1dg3A1 HIS 243 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.86 1dg3A1 HIS 243 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 1dg3A1 GLU 257 HA 0.03 -0.04 0.15 -0.75 4.29 3.68 1dg3A1 GLU 257 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 1dg3A1 GLU 257 HB3 0.04 0.05 0.05 -0.04 1.99 2.10 1dg3A1 GLU 257 HG2 0.03 -0.01 0.04 -0.04 2.34 2.37 1dg3A1 GLU 257 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1dg3A1 LEU 258 H 0.06 0.11 0.08 -0.55 8.37 8.07 1dg3A1 LEU 258 HA 0.00 0.14 0.78 -0.75 4.35 4.52 1dg3A1 LEU 258 HB2 0.15 -0.04 0.05 -0.04 1.64 1.76 1dg3A1 LEU 258 HB3 0.12 0.10 0.07 -0.04 1.64 1.89 1dg3A1 LEU 258 HG -0.06 -0.00 -0.12 -0.04 1.64 1.41 1dg3A1 LEU 258 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.79 1dg3A1 LEU 258 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 1dg3A1 ASP 259 H 0.01 0.58 0.23 -0.55 8.40 8.68 1dg3A1 ASP 259 HA 0.05 0.07 0.35 -0.75 4.63 4.34 1dg3A1 ASP 259 HB2 0.06 0.13 0.10 -0.04 2.71 2.96 1dg3A1 ASP 259 HB3 0.06 -0.12 0.02 -0.04 2.70 2.62 1dg3A1 PRO 260 HA 0.07 0.11 0.46 -0.51 4.44 4.56 1dg3A1 PRO 260 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 1dg3A1 PRO 260 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1dg3A1 PRO 260 HG2 0.04 -0.11 0.14 -0.04 2.03 2.06 1dg3A1 PRO 260 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1dg3A1 PRO 260 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 1dg3A1 PRO 260 HD3 0.04 0.22 0.20 -0.04 3.65 4.07 1dg3A1 GLU 261 H 0.07 0.15 -0.09 -0.55 8.60 8.18 1dg3A1 GLU 261 HA 0.04 0.08 0.36 -0.75 4.29 4.01 1dg3A1 GLU 261 HB2 0.08 -0.01 0.04 -0.04 2.09 2.17 1dg3A1 GLU 261 HB3 0.06 0.03 -0.01 -0.04 1.99 2.03 1dg3A1 GLU 261 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1dg3A1 GLU 261 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1dg3A1 PHE 262 H 0.23 0.20 -0.36 -0.55 8.34 7.85 1dg3A1 PHE 262 HA 0.09 -0.04 0.42 -0.75 4.62 4.34 1dg3A1 PHE 262 HB2 0.03 0.11 -0.09 -0.04 3.15 3.16 1dg3A1 PHE 262 HB3 0.02 0.22 0.09 -0.04 3.06 3.35 1dg3A1 PHE 262 HD2 0.05 0.04 -0.05 -0.04 7.28 7.28 1dg3A1 PHE 262 HE2 -0.30 -0.01 -0.04 -0.04 7.38 6.99 1dg3A1 PHE 262 HZ -0.51 -0.01 -0.04 -0.04 7.32 6.73 1dg3A1 VAL 263 H 0.17 0.43 -0.08 -0.55 8.24 8.21 1dg3A1 VAL 263 HA -0.09 0.01 0.37 -0.75 4.13 3.67 1dg3A1 VAL 263 HB 0.06 0.10 0.13 -0.04 2.12 2.37 1dg3A1 VAL 263 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1dg3A1 VAL 263 HG23 0.16 0.04 -0.02 -0.04 0.95 1.08 1dg3A1 GLN 264 H 0.02 0.54 -0.25 -0.55 8.47 8.24 1dg3A1 GLN 264 HA -0.01 0.06 0.54 -0.75 4.36 4.20 1dg3A1 GLN 264 HB2 0.01 0.10 0.11 -0.04 2.15 2.32 1dg3A1 GLN 264 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1dg3A1 GLN 264 HG2 0.02 0.07 -0.00 -0.04 2.40 2.45 1dg3A1 GLN 264 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.30 1dg3A1 GLN 264 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1dg3A1 GLN 264 HE22 0.02 -0.01 -0.10 -0.04 7.69 7.55 1dg3A1 GLN 265 H -0.05 0.45 -0.10 -0.55 8.47 8.23 1dg3A1 GLN 265 HA -0.09 0.04 0.56 -0.75 4.36 4.12 1dg3A1 GLN 265 HB2 -0.04 0.07 0.26 -0.04 2.15 2.39 1dg3A1 GLN 265 HB3 -0.47 0.05 0.14 -0.04 2.02 1.69 1dg3A1 GLN 265 HG2 -0.12 -0.03 0.11 -0.04 2.40 2.31 1dg3A1 GLN 265 HG3 -0.03 0.30 0.18 -0.04 2.39 2.80 1dg3A1 GLN 265 HE21 0.04 -0.09 -0.10 -0.04 6.97 6.78 1dg3A1 GLN 265 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.61 1dg3A1 VAL 266 H -0.13 0.55 -0.08 -0.55 8.24 8.03 1dg3A1 VAL 266 HA 0.23 0.03 0.43 -0.75 4.13 4.06 1dg3A1 VAL 266 HB -0.14 0.14 0.10 -0.04 2.12 2.18 1dg3A1 VAL 266 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.79 1dg3A1 VAL 266 HG23 -0.53 0.04 -0.01 -0.04 0.95 0.41 1dg3A1 ALA 267 H -0.04 0.34 -0.30 -0.55 8.40 7.86 1dg3A1 ALA 267 HA -0.04 0.07 0.47 -0.75 4.34 4.08 1dg3A1 ALA 267 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1dg3A1 ASP 268 H -0.01 0.48 -0.20 -0.55 8.40 8.12 1dg3A1 ASP 268 HA 0.01 0.04 0.44 -0.75 4.63 4.37 1dg3A1 ASP 268 HB2 0.01 0.10 0.19 -0.04 2.71 2.96 1dg3A1 ASP 268 HB3 0.09 -0.05 0.08 -0.04 2.70 2.78 1dg3A1 PHE 269 H 0.01 0.24 -0.57 -0.55 8.34 7.47 1dg3A1 PHE 269 HA -0.89 0.06 0.53 -0.75 4.62 3.56 1dg3A1 PHE 269 HB2 -0.39 0.00 0.05 -0.04 3.15 2.77 1dg3A1 PHE 269 HB3 -0.16 0.12 0.19 -0.04 3.06 3.17 1dg3A1 PHE 269 HD2 -0.82 0.02 -0.07 -0.04 7.28 6.37 1dg3A1 PHE 269 HE2 -0.16 0.02 -0.13 -0.04 7.38 7.07 1dg3A1 PHE 269 HZ -0.13 0.02 -0.13 -0.04 7.32 7.04 1dg3A1 CYS 270 H -0.15 0.60 0.02 -0.55 8.50 8.42 1dg3A1 CYS 270 HA -0.88 0.01 0.35 -0.75 4.58 3.31 1dg3A1 CYS 270 HB2 -0.27 0.05 0.13 -0.04 2.97 2.85 1dg3A1 CYS 270 HB3 -0.82 0.04 -0.03 -0.04 2.97 2.12 1dg3A1 SER 271 H -0.20 0.49 -0.30 -0.55 8.46 7.91 1dg3A1 SER 271 HA -0.03 0.05 0.36 -0.75 4.49 4.11 1dg3A1 SER 271 HB2 -0.01 0.04 0.07 -0.04 3.95 4.00 1dg3A1 SER 271 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 1dg3A1 TYR 272 H -0.06 0.31 -0.41 -0.55 8.29 7.58 1dg3A1 TYR 272 HA -0.02 0.02 0.37 -0.75 4.56 4.18 1dg3A1 TYR 272 HB2 0.12 0.11 0.16 -0.04 3.06 3.41 1dg3A1 TYR 272 HB3 -0.22 0.12 0.14 -0.04 2.98 2.98 1dg3A1 TYR 272 HD2 0.08 0.01 -0.15 -0.04 7.15 7.05 1dg3A1 TYR 272 HE2 0.09 -0.00 -0.10 -0.04 6.85 6.80 1dg3A1 ILE 273 H -0.40 0.48 -0.15 -0.55 8.25 7.63 1dg3A1 ILE 273 HA -0.12 -0.01 0.38 -0.75 4.18 3.67 1dg3A1 ILE 273 HB -0.64 0.10 0.10 -0.04 1.89 1.41 1dg3A1 ILE 273 HG12 -0.89 0.14 -0.00 -0.04 1.49 0.70 1dg3A1 ILE 273 HG13 -0.88 -0.04 -0.08 -0.04 1.21 0.16 1dg3A1 ILE 273 HG23 -0.12 -0.00 -0.17 -0.04 0.93 0.60 1dg3A1 ILE 273 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.64 1dg3A1 PHE 274 H -0.30 0.63 -0.09 -0.55 8.34 8.02 1dg3A1 PHE 274 HA -0.08 0.01 0.37 -0.75 4.62 4.16 1dg3A1 PHE 274 HB2 -0.09 0.07 0.11 -0.04 3.15 3.20 1dg3A1 PHE 274 HB3 -0.03 -0.09 -0.01 -0.04 3.06 2.89 1dg3A1 PHE 274 HD2 -0.20 -0.05 -0.08 -0.04 7.28 6.92 1dg3A1 PHE 274 HE2 -0.19 0.01 0.01 -0.04 7.38 7.17 1dg3A1 PHE 274 HZ -0.19 0.15 0.11 -0.04 7.32 7.36 1dg3A1 SER 275 H -0.02 0.32 -0.41 -0.55 8.46 7.81 1dg3A1 SER 275 HA 0.01 0.17 0.79 -0.75 4.49 4.70 1dg3A1 SER 275 HB2 -0.08 0.03 0.03 -0.04 3.95 3.89 1dg3A1 SER 275 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.81 1dg3A1 ASN 276 H -0.19 0.37 -0.02 -0.55 8.53 8.14 1dg3A1 ASN 276 HA -0.14 0.20 1.03 -0.75 4.76 5.10 1dg3A1 ASN 276 HB2 -0.77 0.13 0.05 -0.04 2.88 2.25 1dg3A1 ASN 276 HB3 -0.32 -0.08 -0.02 -0.04 2.79 2.33 1dg3A1 ASN 276 HD21 -0.38 -0.09 -0.05 -0.04 7.03 6.47 1dg3A1 ASN 276 HD22 -1.32 0.12 0.08 -0.04 7.74 6.58 1dg3A1 SER 277 H -0.06 0.38 0.09 -0.55 8.46 8.33 1dg3A1 SER 277 HA 0.03 -0.03 0.47 -0.75 4.49 4.20 1dg3A1 SER 277 HB2 0.06 0.19 0.10 -0.04 3.95 4.26 1dg3A1 SER 277 HB3 0.06 -0.02 -0.10 -0.04 3.93 3.83 1dg3A1 LYS 278 H 0.04 0.08 0.16 -0.55 8.42 8.15 1dg3A1 LYS 278 HA -0.01 0.14 0.58 -0.75 4.32 4.27 1dg3A1 LYS 278 HB2 0.04 0.02 0.07 -0.04 1.87 1.97 1dg3A1 LYS 278 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1dg3A1 LYS 278 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.39 1dg3A1 LYS 278 HG3 0.02 0.10 0.09 -0.04 1.46 1.62 1dg3A1 LYS 278 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1dg3A1 LYS 278 HD3 0.04 0.02 0.04 -0.04 1.68 1.75 1dg3A1 LYS 278 HE2 0.02 0.06 0.02 -0.04 2.99 3.06 1dg3A1 LYS 278 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1dg3A1 THR 279 H 0.01 0.07 0.11 -0.55 8.28 7.93 1dg3A1 THR 279 HA 0.08 0.07 0.38 -0.75 4.39 4.16 1dg3A1 THR 279 HB 0.05 -0.05 0.06 -0.04 4.32 4.33 1dg3A1 THR 279 HG23 0.05 0.05 -0.09 -0.04 1.22 1.19 1dg3A1 LYS 280 H 0.06 0.63 0.49 -0.55 8.42 9.04 1dg3A1 LYS 280 HA 0.06 0.10 0.51 -0.75 4.32 4.23 1dg3A1 LYS 280 HB2 0.06 -0.12 0.15 -0.04 1.87 1.92 1dg3A1 LYS 280 HB3 0.04 -0.01 0.23 -0.04 1.79 2.01 1dg3A1 LYS 280 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.35 1dg3A1 LYS 280 HG3 0.04 -0.05 -0.30 -0.04 1.46 1.11 1dg3A1 LYS 280 HD2 0.07 0.02 -0.06 -0.04 1.69 1.68 1dg3A1 LYS 280 HD3 0.07 -0.13 -0.47 -0.04 1.68 1.11 1dg3A1 LYS 280 HE2 0.08 -0.08 -0.19 -0.04 2.99 2.76 1dg3A1 LYS 280 HE3 0.08 -0.09 -0.11 -0.04 2.99 2.82 1dg3A1 THR 281 H 0.05 0.29 0.25 -0.55 8.28 8.32 1dg3A1 THR 281 HA -0.01 0.23 1.09 -0.75 4.39 4.95 1dg3A1 THR 281 HB -0.01 -0.05 -0.11 -0.04 4.32 4.11 1dg3A1 THR 281 HG23 0.01 0.07 -0.33 -0.04 1.22 0.93 1dg3A1 LEU 282 H -0.05 0.55 0.25 -0.55 8.37 8.56 1dg3A1 LEU 282 HA -0.00 0.23 0.87 -0.75 4.35 4.70 1dg3A1 LEU 282 HB2 -0.11 -0.00 0.03 -0.04 1.64 1.51 1dg3A1 LEU 282 HB3 -0.06 -0.11 0.13 -0.04 1.64 1.56 1dg3A1 LEU 282 HG -0.03 0.02 -0.23 -0.04 1.64 1.36 1dg3A1 LEU 282 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1dg3A1 LEU 282 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 1dg3A1 SER 283 H -0.04 0.11 0.14 -0.55 8.46 8.12 1dg3A1 SER 283 HA 0.00 0.06 0.39 -0.75 4.49 4.19 1dg3A1 SER 283 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.95 1dg3A1 SER 283 HB3 -0.01 0.07 0.13 -0.04 3.93 4.07 1dg3A1 GLY 284 H -0.01 0.16 0.19 -0.55 8.43 8.23 1dg3A1 GLY 284 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 1dg3A1 GLY 284 HA3 -0.05 0.11 0.65 -0.51 4.01 4.20 1dg3A1 GLY 285 H -0.04 0.23 -0.04 -0.55 8.43 8.03 1dg3A1 GLY 285 HA2 -0.03 0.05 0.25 -0.51 4.01 3.77 1dg3A1 GLY 285 HA3 -0.04 0.06 0.49 -0.51 4.01 4.01 1dg3A1 ILE 286 H -0.13 0.27 -0.30 -0.55 8.25 7.54 1dg3A1 ILE 286 HA -0.19 0.09 0.48 -0.75 4.18 3.81 1dg3A1 ILE 286 HB -0.24 -0.11 0.04 -0.04 1.89 1.53 1dg3A1 ILE 286 HG12 -0.67 0.03 -0.08 -0.04 1.49 0.73 1dg3A1 ILE 286 HG13 -0.32 0.02 -0.17 -0.04 1.21 0.70 1dg3A1 ILE 286 HG23 -0.33 0.00 -0.21 -0.04 0.93 0.35 1dg3A1 ILE 286 HD13 -0.83 -0.03 -0.06 -0.04 0.88 -0.07 1dg3A1 GLN 287 H -0.09 0.15 0.19 -0.55 8.47 8.17 1dg3A1 GLN 287 HA -0.03 0.24 0.74 -0.75 4.36 4.55 1dg3A1 GLN 287 HB2 -0.05 -0.05 0.15 -0.04 2.15 2.16 1dg3A1 GLN 287 HB3 -0.03 0.02 -0.00 -0.04 2.02 1.96 1dg3A1 GLN 287 HG2 -0.01 0.06 -0.10 -0.04 2.40 2.31 1dg3A1 GLN 287 HG3 -0.03 0.08 0.02 -0.04 2.39 2.42 1dg3A1 GLN 287 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 1dg3A1 GLN 287 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1dg3A1 VAL 288 H -0.02 0.80 0.32 -0.55 8.24 8.79 1dg3A1 VAL 288 HA -0.04 -0.04 0.58 -0.75 4.13 3.88 1dg3A1 VAL 288 HB 0.01 0.07 0.14 -0.04 2.12 2.29 1dg3A1 VAL 288 HG13 0.00 -0.04 -0.20 -0.04 0.97 0.69 1dg3A1 VAL 288 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 1dg3A1 ASN 289 H -0.03 0.02 0.20 -0.55 8.53 8.18 1dg3A1 ASN 289 HA -0.02 0.30 0.80 -0.75 4.76 5.09 1dg3A1 ASN 289 HB2 -0.03 0.14 -0.20 -0.04 2.88 2.75 1dg3A1 ASN 289 HB3 -0.04 0.02 -0.24 -0.04 2.79 2.49 1dg3A1 ASN 289 HD21 -0.02 -0.11 0.03 -0.04 7.03 6.89 1dg3A1 ASN 289 HD22 -0.03 0.39 0.12 -0.04 7.74 8.18 1dg3A1 GLY 290 H -0.01 0.63 0.21 -0.55 8.43 8.71 1dg3A1 GLY 290 HA2 0.00 -0.11 0.41 -0.51 4.01 3.80 1dg3A1 GLY 290 HA3 0.00 0.41 0.54 -0.51 4.01 4.45 1dg3A1 PRO 291 HA -0.01 0.01 0.36 -0.51 4.44 4.28 1dg3A1 PRO 291 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.20 1dg3A1 PRO 291 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 1dg3A1 PRO 291 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 1dg3A1 PRO 291 HG3 -0.01 0.24 0.04 -0.04 2.03 2.26 1dg3A1 PRO 291 HD2 -0.01 0.01 -0.01 -0.04 3.68 3.63 1dg3A1 PRO 291 HD3 -0.01 0.40 0.06 -0.04 3.65 4.06 1dg3A1 ARG 292 H -0.01 0.19 -0.41 -0.55 8.46 7.68 1dg3A1 ARG 292 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1dg3A1 ARG 292 HB2 -0.02 -0.06 0.14 -0.04 1.90 1.92 1dg3A1 ARG 292 HB3 -0.03 0.03 -0.02 -0.04 1.80 1.73 1dg3A1 ARG 292 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1dg3A1 ARG 292 HG3 -0.00 -0.04 -0.03 -0.04 1.67 1.56 1dg3A1 ARG 292 HD2 -0.04 0.05 0.10 -0.04 3.22 3.29 1dg3A1 ARG 292 HD3 -0.07 0.01 -0.13 -0.04 3.22 2.99 1dg3A1 LEU 293 H -0.01 0.67 -0.07 -0.55 8.37 8.41 1dg3A1 LEU 293 HA -0.01 0.04 0.37 -0.75 4.35 3.99 1dg3A1 LEU 293 HB2 0.01 0.09 -0.01 -0.04 1.64 1.68 1dg3A1 LEU 293 HB3 -0.00 0.08 0.07 -0.04 1.64 1.75 1dg3A1 LEU 293 HG 0.01 -0.10 -0.23 -0.04 1.64 1.28 1dg3A1 LEU 293 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1dg3A1 LEU 293 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 1dg3A1 GLU 294 H -0.02 0.73 -0.15 -0.55 8.60 8.61 1dg3A1 GLU 294 HA -0.03 -0.04 0.36 -0.75 4.29 3.82 1dg3A1 GLU 294 HB2 -0.02 0.00 0.03 -0.04 2.09 2.06 1dg3A1 GLU 294 HB3 -0.02 0.15 0.11 -0.04 1.99 2.19 1dg3A1 GLU 294 HG2 -0.03 0.01 -0.34 -0.04 2.34 1.94 1dg3A1 GLU 294 HG3 -0.03 -0.12 -0.03 -0.04 2.34 2.12 1dg3A1 SER 295 H -0.04 0.52 -0.31 -0.55 8.46 8.08 1dg3A1 SER 295 HA -0.06 -0.04 0.36 -0.75 4.49 3.99 1dg3A1 SER 295 HB2 -0.04 0.09 0.15 -0.04 3.95 4.11 1dg3A1 SER 295 HB3 -0.06 0.17 0.16 -0.04 3.93 4.16 1dg3A1 LEU 296 H -0.10 0.60 -0.10 -0.55 8.37 8.22 1dg3A1 LEU 296 HA -0.44 -0.05 0.40 -0.75 4.35 3.50 1dg3A1 LEU 296 HB2 -0.06 0.15 0.12 -0.04 1.64 1.81 1dg3A1 LEU 296 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.38 1dg3A1 LEU 296 HG -0.07 0.20 0.02 -0.04 1.64 1.74 1dg3A1 LEU 296 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 1dg3A1 LEU 296 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 1dg3A1 VAL 297 H -0.06 0.68 -0.18 -0.55 8.24 8.12 1dg3A1 VAL 297 HA 0.03 -0.00 0.36 -0.75 4.13 3.77 1dg3A1 VAL 297 HB -0.03 0.14 0.13 -0.04 2.12 2.31 1dg3A1 VAL 297 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.71 1dg3A1 VAL 297 HG23 0.01 0.05 -0.05 -0.04 0.95 0.91 1dg3A1 LEU 298 H -0.07 0.62 -0.08 -0.55 8.37 8.29 1dg3A1 LEU 298 HA -0.05 -0.05 0.39 -0.75 4.35 3.88 1dg3A1 LEU 298 HB2 -0.07 0.14 0.15 -0.04 1.64 1.82 1dg3A1 LEU 298 HB3 -0.05 -0.06 0.00 -0.04 1.64 1.49 1dg3A1 LEU 298 HG -0.05 0.12 0.05 -0.04 1.64 1.72 1dg3A1 LEU 298 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1dg3A1 LEU 298 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 1dg3A1 THR 299 H -0.16 0.71 -0.10 -0.55 8.28 8.18 1dg3A1 THR 299 HA -0.09 0.00 0.38 -0.75 4.39 3.93 1dg3A1 THR 299 HB -0.41 0.11 0.16 -0.04 4.32 4.13 1dg3A1 THR 299 HG23 -0.13 -0.04 -0.20 -0.04 1.22 0.82 1dg3A1 TYR 300 H -0.21 0.71 -0.07 -0.55 8.29 8.17 1dg3A1 TYR 300 HA -0.07 -0.03 0.47 -0.75 4.56 4.17 1dg3A1 TYR 300 HB2 -0.05 0.11 0.11 -0.04 3.06 3.19 1dg3A1 TYR 300 HB3 -0.06 -0.05 0.00 -0.04 2.98 2.83 1dg3A1 TYR 300 HD2 -0.03 -0.07 -0.11 -0.04 7.15 6.90 1dg3A1 TYR 300 HE2 -0.03 0.04 -0.31 -0.04 6.85 6.51 1dg3A1 VAL 301 H 0.01 0.68 -0.08 -0.55 8.24 8.30 1dg3A1 VAL 301 HA -0.11 0.00 0.46 -0.75 4.13 3.73 1dg3A1 VAL 301 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1dg3A1 VAL 301 HG13 -0.07 -0.06 -0.14 -0.04 0.97 0.67 1dg3A1 VAL 301 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1dg3A1 ASN 302 H -0.05 0.69 -0.10 -0.55 8.53 8.52 1dg3A1 ASN 302 HA -0.06 -0.01 0.39 -0.75 4.76 4.33 1dg3A1 ASN 302 HB2 -0.04 0.12 0.13 -0.04 2.88 3.05 1dg3A1 ASN 302 HB3 -0.04 -0.07 -0.02 -0.04 2.79 2.63 1dg3A1 ASN 302 HD21 -0.04 -0.11 -0.03 -0.04 7.03 6.82 1dg3A1 ASN 302 HD22 -0.04 -0.03 -0.13 -0.04 7.74 7.50 1dg3A1 ALA 303 H -0.04 0.46 -0.35 -0.55 8.40 7.92 1dg3A1 ALA 303 HA -0.03 -0.00 0.30 -0.75 4.34 3.86 1dg3A1 ALA 303 HB3 -0.00 0.05 -0.12 -0.04 1.41 1.29 1dg3A1 ILE 304 H -0.21 0.43 -0.20 -0.55 8.25 7.72 1dg3A1 ILE 304 HA -0.40 0.26 0.46 -0.75 4.18 3.74 1dg3A1 ILE 304 HB -0.46 0.05 0.19 -0.04 1.89 1.64 1dg3A1 ILE 304 HG12 -1.74 0.03 0.10 -0.04 1.49 -0.16 1dg3A1 ILE 304 HG13 -0.51 0.16 0.13 -0.04 1.21 0.95 1dg3A1 ILE 304 HG23 -1.13 -0.03 -0.06 -0.04 0.93 -0.34 1dg3A1 ILE 304 HD13 -0.67 -0.05 -0.01 -0.04 0.88 0.11 1dg3A1 SER 305 H -0.15 0.67 -0.03 -0.55 8.46 8.40 1dg3A1 SER 305 HA -0.07 -0.00 0.49 -0.75 4.49 4.15 1dg3A1 SER 305 HB2 -0.06 0.07 0.11 -0.04 3.95 4.02 1dg3A1 SER 305 HB3 -0.04 -0.08 0.17 -0.04 3.93 3.93 1dg3A1 SER 306 H -0.07 0.27 -0.90 -0.55 8.46 7.22 1dg3A1 SER 306 HA -0.01 0.10 0.85 -0.75 4.49 4.68 1dg3A1 SER 306 HB2 -0.02 0.10 0.12 -0.04 3.95 4.11 1dg3A1 SER 306 HB3 -0.01 -0.12 0.15 -0.04 3.93 3.92 1dg3A1 GLY 307 H -0.02 0.47 -0.15 -0.55 8.43 8.19 1dg3A1 GLY 307 HA2 0.07 0.00 0.36 -0.51 4.01 3.93 1dg3A1 GLY 307 HA3 0.04 -0.00 0.50 -0.51 4.01 4.04 1dg3A1 ASP 308 H -0.00 0.51 -0.10 -0.55 8.40 8.26 1dg3A1 ASP 308 HA 0.07 0.14 0.82 -0.75 4.63 4.91 1dg3A1 ASP 308 HB2 0.01 0.03 -0.04 -0.04 2.71 2.66 1dg3A1 ASP 308 HB3 0.04 -0.11 0.10 -0.04 2.70 2.69 1dg3A1 LEU 309 H 0.09 0.09 0.06 -0.55 8.37 8.06 1dg3A1 LEU 309 HA 0.18 0.26 0.79 -0.75 4.35 4.84 1dg3A1 LEU 309 HB2 0.12 -0.10 -0.08 -0.04 1.64 1.55 1dg3A1 LEU 309 HB3 0.19 0.11 -0.25 -0.04 1.64 1.64 1dg3A1 LEU 309 HG 0.15 -0.09 -0.10 -0.04 1.64 1.57 1dg3A1 LEU 309 HD13 0.14 -0.01 -0.18 -0.04 0.93 0.84 1dg3A1 LEU 309 HD23 0.34 0.03 -0.12 -0.04 0.89 1.10 1dg3A1 PRO 310 HA 0.13 -0.01 0.44 -0.51 4.44 4.48 1dg3A1 PRO 310 HB2 -0.18 0.01 0.12 -0.04 2.28 2.19 1dg3A1 PRO 310 HB3 -0.18 -0.04 0.10 -0.04 2.02 1.86 1dg3A1 PRO 310 HG2 -0.07 0.01 0.11 -0.04 2.03 2.04 1dg3A1 PRO 310 HG3 -0.19 0.10 0.12 -0.04 2.03 2.01 1dg3A1 PRO 310 HD2 0.25 0.54 0.31 -0.04 3.68 4.74 1dg3A1 PRO 310 HD3 -0.08 0.16 0.24 -0.04 3.65 3.93 1dg3A1 CYS 311 H 0.19 0.14 0.14 -0.55 8.50 8.43 1dg3A1 CYS 311 HA 0.07 0.39 0.99 -0.75 4.58 5.27 1dg3A1 CYS 311 HB2 0.07 0.17 -0.16 -0.04 2.97 3.01 1dg3A1 CYS 311 HB3 0.07 -0.06 0.10 -0.04 2.97 3.03 1dg3A1 MET 312 H -0.02 0.57 0.22 -0.55 8.47 8.70 1dg3A1 MET 312 HA 0.14 0.06 0.40 -0.75 4.52 4.36 1dg3A1 MET 312 HB2 -0.40 0.09 0.14 -0.04 2.15 1.94 1dg3A1 MET 312 HB3 -0.38 0.07 0.24 -0.04 2.03 1.92 1dg3A1 MET 312 HG2 -0.19 0.01 0.07 -0.04 2.63 2.48 1dg3A1 MET 312 HG3 -0.98 0.11 0.03 -0.04 2.56 1.69 1dg3A1 MET 312 HE3 -0.33 0.02 -0.00 -0.04 2.10 1.75 1dg3A1 GLU 313 H -0.04 0.42 -0.03 -0.55 8.60 8.41 1dg3A1 GLU 313 HA -0.03 0.07 0.47 -0.75 4.29 4.05 1dg3A1 GLU 313 HB2 -0.02 0.23 0.25 -0.04 2.09 2.51 1dg3A1 GLU 313 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 1dg3A1 GLU 313 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 1dg3A1 GLU 313 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 1dg3A1 ASN 314 H 0.02 0.16 -0.32 -0.55 8.53 7.84 1dg3A1 ASN 314 HA 0.01 0.00 0.42 -0.75 4.76 4.43 1dg3A1 ASN 314 HB2 0.04 0.18 0.09 -0.04 2.88 3.16 1dg3A1 ASN 314 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 1dg3A1 ASN 314 HD21 0.03 0.05 -0.00 -0.04 7.03 7.06 1dg3A1 ASN 314 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 1dg3A1 ALA 315 H 0.02 0.50 -0.18 -0.55 8.40 8.18 1dg3A1 ALA 315 HA -0.13 0.00 0.41 -0.75 4.34 3.87 1dg3A1 ALA 315 HB3 -0.24 0.05 0.08 -0.04 1.41 1.26 1dg3A1 VAL 316 H -0.01 0.47 -0.12 -0.55 8.24 8.02 1dg3A1 VAL 316 HA 0.04 0.05 0.45 -0.75 4.13 3.91 1dg3A1 VAL 316 HB 0.02 0.09 0.20 -0.04 2.12 2.40 1dg3A1 VAL 316 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.93 1dg3A1 VAL 316 HG23 -0.03 0.05 0.09 -0.04 0.95 1.02 1dg3A1 LEU 317 H 0.02 0.55 -0.06 -0.55 8.37 8.34 1dg3A1 LEU 317 HA 0.03 0.02 0.46 -0.75 4.35 4.11 1dg3A1 LEU 317 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 1dg3A1 LEU 317 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1dg3A1 LEU 317 HG 0.02 0.23 0.11 -0.04 1.64 1.96 1dg3A1 LEU 317 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1dg3A1 LEU 317 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 1dg3A1 ALA 318 H -0.01 0.54 -0.25 -0.55 8.40 8.13 1dg3A1 ALA 318 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 1dg3A1 ALA 318 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1dg3A1 LEU 319 H 0.01 0.53 -0.10 -0.55 8.37 8.27 1dg3A1 LEU 319 HA 0.00 -0.00 0.46 -0.75 4.35 4.06 1dg3A1 LEU 319 HB2 0.03 0.07 0.13 -0.04 1.64 1.83 1dg3A1 LEU 319 HB3 0.20 0.14 0.15 -0.04 1.64 2.08 1dg3A1 LEU 319 HG 0.29 -0.05 -0.11 -0.04 1.64 1.74 1dg3A1 LEU 319 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1dg3A1 LEU 319 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1dg3A1 ALA 320 H 0.02 0.55 -0.19 -0.55 8.40 8.24 1dg3A1 ALA 320 HA -0.88 0.00 0.42 -0.75 4.34 3.12 1dg3A1 ALA 320 HB3 -0.20 0.06 0.14 -0.04 1.41 1.37 1dg3A1 GLN 321 H -0.07 0.48 -0.18 -0.55 8.47 8.15 1dg3A1 GLN 321 HA 0.01 -0.05 0.43 -0.75 4.36 3.99 1dg3A1 GLN 321 HB2 0.00 0.22 0.19 -0.04 2.15 2.51 1dg3A1 GLN 321 HB3 0.07 -0.06 0.02 -0.04 2.02 2.01 1dg3A1 GLN 321 HG2 0.04 0.21 0.14 -0.04 2.40 2.75 1dg3A1 GLN 321 HG3 0.04 -0.03 0.06 -0.04 2.39 2.42 1dg3A1 GLN 321 HE21 0.24 -0.08 0.03 -0.04 6.97 7.12 1dg3A1 GLN 321 HE22 0.14 0.07 0.04 -0.04 7.69 7.90 1dg3A1 ILE 322 H -0.08 0.39 -0.20 -0.55 8.25 7.81 1dg3A1 ILE 322 HA -0.05 0.02 0.51 -0.75 4.18 3.91 1dg3A1 ILE 322 HB -0.05 0.14 0.21 -0.04 1.89 2.15 1dg3A1 ILE 322 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 1dg3A1 ILE 322 HG13 -0.03 0.10 0.10 -0.04 1.21 1.34 1dg3A1 ILE 322 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1dg3A1 ILE 322 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1dg3A1 GLU 323 H -0.18 0.68 0.10 -0.55 8.60 8.66 1dg3A1 GLU 323 HA -0.12 0.02 0.48 -0.75 4.29 3.92 1dg3A1 GLU 323 HB2 -0.29 0.05 0.12 -0.04 2.09 1.92 1dg3A1 GLU 323 HB3 -0.09 0.13 0.08 -0.04 1.99 2.07 1dg3A1 GLU 323 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 1dg3A1 GLU 323 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1dg3A1 ASN 324 H -0.53 0.77 -0.06 -0.55 8.53 8.17 1dg3A1 ASN 324 HA -0.43 0.09 0.57 -0.75 4.76 4.23 1dg3A1 ASN 324 HB2 -1.52 0.16 0.13 -0.04 2.88 1.60 1dg3A1 ASN 324 HB3 -1.27 -0.18 0.02 -0.04 2.79 1.31 1dg3A1 ASN 324 HD21 -0.29 0.24 -0.21 -0.04 7.03 6.73 1dg3A1 ASN 324 HD22 -0.25 -0.08 -0.08 -0.04 7.74 7.29 1dg3A1 SER 325 H -0.45 0.45 -0.22 -0.55 8.46 7.70 1dg3A1 SER 325 HA 0.11 -0.03 0.48 -0.75 4.49 4.29 1dg3A1 SER 325 HB2 0.10 0.16 0.22 -0.04 3.95 4.39 1dg3A1 SER 325 HB3 -0.02 0.15 0.20 -0.04 3.93 4.22 1dg3A1 ALA 326 H -0.11 0.49 -0.15 -0.55 8.40 8.09 1dg3A1 ALA 326 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 1dg3A1 ALA 326 HB3 -0.04 0.05 0.10 -0.04 1.41 1.49 1dg3A1 ALA 327 H -0.09 0.43 -0.31 -0.55 8.40 7.88 1dg3A1 ALA 327 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1dg3A1 ALA 327 HB3 -0.15 0.09 0.04 -0.04 1.41 1.35 1dg3A1 VAL 328 H 0.15 0.51 -0.20 -0.55 8.24 8.15 1dg3A1 VAL 328 HA 0.19 -0.01 0.44 -0.75 4.13 3.99 1dg3A1 VAL 328 HB 0.14 0.18 0.17 -0.04 2.12 2.57 1dg3A1 VAL 328 HG13 0.04 -0.04 -0.07 -0.04 0.97 0.86 1dg3A1 VAL 328 HG23 0.21 0.06 0.07 -0.04 0.95 1.25 1dg3A1 GLN 329 H 0.07 0.42 -0.20 -0.55 8.47 8.22 1dg3A1 GLN 329 HA 0.06 -0.02 0.39 -0.75 4.36 4.04 1dg3A1 GLN 329 HB2 0.04 0.18 0.16 -0.04 2.15 2.49 1dg3A1 GLN 329 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 1dg3A1 GLN 329 HG2 0.05 0.29 0.12 -0.04 2.40 2.82 1dg3A1 GLN 329 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 1dg3A1 GLN 329 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.90 1dg3A1 GLN 329 HE22 0.07 0.07 -0.01 -0.04 7.69 7.78 1dg3A1 LYS 330 H 0.06 0.64 -0.08 -0.55 8.42 8.48 1dg3A1 LYS 330 HA 0.06 -0.00 0.43 -0.75 4.32 4.05 1dg3A1 LYS 330 HB2 0.03 0.08 0.12 -0.04 1.87 2.06 1dg3A1 LYS 330 HB3 0.05 0.11 0.09 -0.04 1.79 2.00 1dg3A1 LYS 330 HG2 0.04 -0.05 -0.11 -0.04 1.46 1.29 1dg3A1 LYS 330 HG3 0.03 -0.05 0.05 -0.04 1.46 1.46 1dg3A1 LYS 330 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1dg3A1 LYS 330 HD3 -0.00 0.07 -0.03 -0.04 1.68 1.67 1dg3A1 LYS 330 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1dg3A1 LYS 330 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1dg3A1 ALA 331 H 0.12 0.55 -0.27 -0.55 8.40 8.25 1dg3A1 ALA 331 HA 0.12 0.03 0.50 -0.75 4.34 4.24 1dg3A1 ALA 331 HB3 0.15 0.02 0.12 -0.04 1.41 1.65 1dg3A1 ILE 332 H 0.09 0.63 -0.03 -0.55 8.25 8.40 1dg3A1 ILE 332 HA 0.10 -0.02 0.44 -0.75 4.18 3.95 1dg3A1 ILE 332 HB 0.07 0.13 0.17 -0.04 1.89 2.21 1dg3A1 ILE 332 HG12 0.03 0.18 0.10 -0.04 1.49 1.77 1dg3A1 ILE 332 HG13 0.02 -0.04 0.01 -0.04 1.21 1.16 1dg3A1 ILE 332 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 1dg3A1 ILE 332 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1dg3A1 ALA 333 H 0.10 0.63 -0.19 -0.55 8.40 8.40 1dg3A1 ALA 333 HA 0.09 -0.03 0.42 -0.75 4.34 4.07 1dg3A1 ALA 333 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 1dg3A1 HIS 334 H 0.20 0.53 -0.19 -0.55 8.41 8.40 1dg3A1 HIS 334 HA 0.03 0.01 0.46 -0.75 4.63 4.37 1dg3A1 HIS 334 HB2 0.04 0.08 0.15 -0.04 3.26 3.49 1dg3A1 HIS 334 HB3 0.07 0.13 0.19 -0.04 3.20 3.54 1dg3A1 HIS 334 HD2 0.04 -0.01 -0.32 -0.04 6.97 6.63 1dg3A1 HIS 334 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 1dg3A1 TYR 335 H 0.25 0.52 -0.12 -0.55 8.29 8.39 1dg3A1 TYR 335 HA -0.06 0.01 0.44 -0.75 4.56 4.19 1dg3A1 TYR 335 HB2 0.03 0.02 0.11 -0.04 3.06 3.18 1dg3A1 TYR 335 HB3 0.04 0.15 0.21 -0.04 2.98 3.34 1dg3A1 TYR 335 HD2 -0.01 0.04 -0.23 -0.04 7.15 6.92 1dg3A1 TYR 335 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 1dg3A1 GLU 336 H 0.20 0.66 -0.06 -0.55 8.60 8.85 1dg3A1 GLU 336 HA 0.07 -0.04 0.37 -0.75 4.29 3.94 1dg3A1 GLU 336 HB2 0.08 0.13 0.15 -0.04 2.09 2.41 1dg3A1 GLU 336 HB3 0.08 -0.04 0.02 -0.04 1.99 2.00 1dg3A1 GLU 336 HG2 0.22 -0.08 0.03 -0.04 2.34 2.47 1dg3A1 GLU 336 HG3 0.25 0.21 0.11 -0.04 2.34 2.87 1dg3A1 GLN 337 H -0.03 0.52 -0.23 -0.55 8.47 8.18 1dg3A1 GLN 337 HA -0.04 0.01 0.41 -0.75 4.36 3.99 1dg3A1 GLN 337 HB2 -0.03 0.04 0.13 -0.04 2.15 2.25 1dg3A1 GLN 337 HB3 -0.14 0.13 0.20 -0.04 2.02 2.17 1dg3A1 GLN 337 HG2 -0.08 -0.02 -0.29 -0.04 2.40 1.96 1dg3A1 GLN 337 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.29 1dg3A1 GLN 337 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1dg3A1 GLN 337 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1dg3A1 GLN 338 H -0.27 0.59 -0.02 -0.55 8.47 8.22 1dg3A1 GLN 338 HA -0.17 0.02 0.45 -0.75 4.36 3.91 1dg3A1 GLN 338 HB2 -0.31 0.07 0.22 -0.04 2.15 2.10 1dg3A1 GLN 338 HB3 -0.21 -0.07 0.04 -0.04 2.02 1.74 1dg3A1 GLN 338 HG2 -0.71 0.23 0.13 -0.04 2.40 2.01 1dg3A1 GLN 338 HG3 -0.31 -0.05 0.04 -0.04 2.39 2.03 1dg3A1 GLN 338 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.88 1dg3A1 GLN 338 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.57 1dg3A1 MET 339 H -0.36 0.70 -0.01 -0.55 8.47 8.25 1dg3A1 MET 339 HA -0.29 -0.03 0.39 -0.75 4.52 3.83 1dg3A1 MET 339 HB2 -0.30 0.13 0.09 -0.04 2.15 2.02 1dg3A1 MET 339 HB3 -0.52 -0.07 0.00 -0.04 2.03 1.41 1dg3A1 MET 339 HG2 -0.96 0.09 0.06 -0.04 2.63 1.78 1dg3A1 MET 339 HG3 -1.21 -0.05 -0.04 -0.04 2.56 1.22 1dg3A1 MET 339 HE3 -0.73 -0.01 -0.05 -0.04 2.10 1.27 1dg3A1 GLY 340 H -0.08 0.51 -0.33 -0.55 8.43 7.99 1dg3A1 GLY 340 HA2 0.05 -0.02 0.45 -0.51 4.01 3.99 1dg3A1 GLY 340 HA3 0.01 0.06 0.35 -0.51 4.01 3.91 1dg3A1 GLN 341 H -0.07 0.35 -0.25 -0.55 8.47 7.95 1dg3A1 GLN 341 HA -0.03 0.16 0.86 -0.75 4.36 4.60 1dg3A1 GLN 341 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.11 1dg3A1 GLN 341 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1dg3A1 GLN 341 HG2 -0.08 0.19 0.18 -0.04 2.40 2.65 1dg3A1 GLN 341 HG3 -0.06 -0.04 -0.31 -0.04 2.39 1.94 1dg3A1 GLN 341 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1dg3A1 GLN 341 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 1dg3A1 LYS 342 H -0.09 0.38 0.02 -0.55 8.42 8.17 1dg3A1 LYS 342 HA -0.05 0.18 0.91 -0.75 4.32 4.60 1dg3A1 LYS 342 HB2 -0.12 0.04 0.05 -0.04 1.87 1.80 1dg3A1 LYS 342 HB3 -0.08 -0.11 0.12 -0.04 1.79 1.69 1dg3A1 LYS 342 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.32 1dg3A1 LYS 342 HG3 -0.08 0.07 -0.03 -0.04 1.46 1.37 1dg3A1 LYS 342 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 1dg3A1 LYS 342 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.52 1dg3A1 LYS 342 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1dg3A1 LYS 342 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 1dg3A1 VAL 343 H -0.06 0.42 -0.10 -0.55 8.24 7.95 1dg3A1 VAL 343 HA -0.06 0.10 1.02 -0.75 4.13 4.44 1dg3A1 VAL 343 HB -0.04 0.22 0.14 -0.04 2.12 2.40 1dg3A1 VAL 343 HG13 -0.00 -0.06 -0.20 -0.04 0.97 0.67 1dg3A1 VAL 343 HG23 -0.32 -0.04 -0.05 -0.04 0.95 0.50 1dg3A1 GLN 344 H -0.01 0.17 0.02 -0.55 8.47 8.10 1dg3A1 GLN 344 HA 0.02 0.18 0.81 -0.75 4.36 4.62 1dg3A1 GLN 344 HB2 -0.00 0.06 -0.14 -0.04 2.15 2.03 1dg3A1 GLN 344 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.00 1dg3A1 GLN 344 HG2 0.00 0.09 -0.32 -0.04 2.40 2.14 1dg3A1 GLN 344 HG3 0.00 0.02 -0.03 -0.04 2.39 2.34 1dg3A1 GLN 344 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.84 1dg3A1 GLN 344 HE22 -0.00 0.08 -0.11 -0.04 7.69 7.62 1dg3A1 LEU 345 H 0.05 0.18 0.00 -0.55 8.37 8.05 1dg3A1 LEU 345 HA 0.03 -0.10 0.47 -0.75 4.35 4.01 1dg3A1 LEU 345 HB2 0.04 0.05 0.04 -0.04 1.64 1.74 1dg3A1 LEU 345 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 1dg3A1 LEU 345 HG 0.12 0.06 -0.09 -0.04 1.64 1.69 1dg3A1 LEU 345 HD13 0.11 -0.00 -0.18 -0.04 0.93 0.82 1dg3A1 LEU 345 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.84 1dg3A1 PRO 346 HA 0.03 -0.09 0.44 -0.51 4.44 4.30 1dg3A1 PRO 346 HB2 0.01 -0.04 0.00 -0.04 2.28 2.21 1dg3A1 PRO 346 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 1dg3A1 PRO 346 HG2 -0.00 0.14 -0.11 -0.04 2.03 2.02 1dg3A1 PRO 346 HG3 0.00 0.11 -0.07 -0.04 2.03 2.03 1dg3A1 PRO 346 HD2 0.00 0.17 0.35 -0.04 3.68 4.16 1dg3A1 PRO 346 HD3 0.01 0.04 -0.02 -0.04 3.65 3.64 1dg3A1 THR 347 H 0.02 -0.02 0.14 -0.55 8.28 7.88 1dg3A1 THR 347 HA -0.00 0.31 0.71 -0.75 4.39 4.65 1dg3A1 THR 347 HB -0.01 -0.12 0.14 -0.04 4.32 4.29 1dg3A1 THR 347 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 1dg3A1 GLU 348 H -0.01 0.17 0.19 -0.55 8.60 8.41 1dg3A1 GLU 348 HA -0.01 0.05 0.43 -0.75 4.29 4.01 1dg3A1 GLU 348 HB2 -0.01 -0.07 0.20 -0.04 2.09 2.17 1dg3A1 GLU 348 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 1dg3A1 GLU 348 HG2 -0.01 0.08 0.13 -0.04 2.34 2.50 1dg3A1 GLU 348 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 1dg3A1 SER 349 H -0.00 0.12 -0.00 -0.55 8.46 8.03 1dg3A1 SER 349 HA -0.00 0.24 0.70 -0.75 4.49 4.68 1dg3A1 SER 349 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 1dg3A1 SER 349 HB3 -0.01 0.18 -0.12 -0.04 3.93 3.95 1dg3A1 LEU 350 H -0.00 0.24 0.17 -0.55 8.37 8.24 1dg3A1 LEU 350 HA 0.00 0.12 0.49 -0.75 4.35 4.21 1dg3A1 LEU 350 HB2 0.00 0.06 0.17 -0.04 1.64 1.83 1dg3A1 LEU 350 HB3 -0.00 -0.00 0.16 -0.04 1.64 1.76 1dg3A1 LEU 350 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 1dg3A1 LEU 350 HD13 0.00 0.01 0.08 -0.04 0.93 0.98 1dg3A1 LEU 350 HD23 -0.00 0.02 0.03 -0.04 0.89 0.91 1dg3A1 GLN 351 H -0.00 0.12 -0.06 -0.55 8.47 7.98 1dg3A1 GLN 351 HA 0.00 0.10 0.36 -0.75 4.36 4.06 1dg3A1 GLN 351 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 1dg3A1 GLN 351 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.98 1dg3A1 GLN 351 HG2 -0.00 0.06 -0.01 -0.04 2.40 2.41 1dg3A1 GLN 351 HG3 0.00 0.02 -0.07 -0.04 2.39 2.30 1dg3A1 GLN 351 HE21 0.01 0.05 -0.00 -0.04 6.97 6.99 1dg3A1 GLN 351 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1dg3A1 GLU 352 H -0.01 0.05 -0.44 -0.55 8.60 7.66 1dg3A1 GLU 352 HA -0.01 0.11 0.42 -0.75 4.29 4.06 1dg3A1 GLU 352 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1dg3A1 GLU 352 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 1dg3A1 GLU 352 HG2 -0.02 0.06 -0.22 -0.04 2.34 2.12 1dg3A1 GLU 352 HG3 -0.02 0.06 0.08 -0.04 2.34 2.42 1dg3A1 LEU 353 H -0.01 0.26 -0.15 -0.55 8.37 7.93 1dg3A1 LEU 353 HA -0.04 0.09 0.45 -0.75 4.35 4.10 1dg3A1 LEU 353 HB2 0.00 -0.03 0.20 -0.04 1.64 1.77 1dg3A1 LEU 353 HB3 -0.00 0.05 0.13 -0.04 1.64 1.79 1dg3A1 LEU 353 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 1dg3A1 LEU 353 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 1dg3A1 LEU 353 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 1dg3A1 LEU 354 H -0.00 0.58 0.04 -0.55 8.37 8.45 1dg3A1 LEU 354 HA 0.02 0.04 0.43 -0.75 4.35 4.08 1dg3A1 LEU 354 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 1dg3A1 LEU 354 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 1dg3A1 LEU 354 HG -0.00 0.16 0.03 -0.04 1.64 1.78 1dg3A1 LEU 354 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.77 1dg3A1 LEU 354 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1dg3A1 ASP 355 H 0.01 0.53 -0.28 -0.55 8.40 8.11 1dg3A1 ASP 355 HA 0.02 0.03 0.54 -0.75 4.63 4.46 1dg3A1 ASP 355 HB2 -0.00 0.12 0.18 -0.04 2.71 2.97 1dg3A1 ASP 355 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.66 1dg3A1 LEU 356 H -0.02 0.43 -0.13 -0.55 8.37 8.10 1dg3A1 LEU 356 HA -0.05 0.05 0.51 -0.75 4.35 4.11 1dg3A1 LEU 356 HB2 -0.09 0.09 0.21 -0.04 1.64 1.80 1dg3A1 LEU 356 HB3 -0.14 -0.02 -0.01 -0.04 1.64 1.43 1dg3A1 LEU 356 HG -0.05 0.20 0.14 -0.04 1.64 1.89 1dg3A1 LEU 356 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 1dg3A1 LEU 356 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1dg3A1 HIS 357 H 0.06 0.54 -0.06 -0.55 8.41 8.41 1dg3A1 HIS 357 HA -0.04 0.04 0.43 -0.75 4.63 4.31 1dg3A1 HIS 357 HB2 -0.03 0.01 0.09 -0.04 3.26 3.29 1dg3A1 HIS 357 HB3 0.01 0.07 0.16 -0.04 3.20 3.39 1dg3A1 HIS 357 HD2 0.06 0.03 -0.23 -0.04 6.97 6.78 1dg3A1 HIS 357 HE1 -0.01 0.22 0.07 -0.04 7.75 7.99 1dg3A1 ARG 358 H 0.10 0.49 -0.24 -0.55 8.46 8.26 1dg3A1 ARG 358 HA 0.07 -0.01 0.40 -0.75 4.34 4.05 1dg3A1 ARG 358 HB2 0.08 0.05 0.16 -0.04 1.90 2.15 1dg3A1 ARG 358 HB3 0.03 0.10 0.22 -0.04 1.80 2.11 1dg3A1 ARG 358 HG2 0.01 0.01 -0.22 -0.04 1.67 1.44 1dg3A1 ARG 358 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1dg3A1 ARG 358 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 1dg3A1 ARG 358 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1dg3A1 ASP 359 H -0.01 0.50 -0.17 -0.55 8.40 8.17 1dg3A1 ASP 359 HA -0.01 0.03 0.50 -0.75 4.63 4.40 1dg3A1 ASP 359 HB2 -0.04 0.10 0.16 -0.04 2.71 2.89 1dg3A1 ASP 359 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.65 1dg3A1 SER 360 H -0.08 0.54 -0.09 -0.55 8.46 8.29 1dg3A1 SER 360 HA -0.04 0.04 0.46 -0.75 4.49 4.21 1dg3A1 SER 360 HB2 -0.22 0.06 0.15 -0.04 3.95 3.89 1dg3A1 SER 360 HB3 -0.30 -0.02 0.10 -0.04 3.93 3.66 1dg3A1 GLU 361 H -0.07 0.65 -0.16 -0.55 8.60 8.47 1dg3A1 GLU 361 HA 0.02 0.00 0.48 -0.75 4.29 4.03 1dg3A1 GLU 361 HB2 -0.41 0.03 0.11 -0.04 2.09 1.78 1dg3A1 GLU 361 HB3 -0.12 0.12 0.17 -0.04 1.99 2.13 1dg3A1 GLU 361 HG2 -0.13 -0.01 -0.23 -0.04 2.34 1.93 1dg3A1 GLU 361 HG3 -0.09 -0.05 0.02 -0.04 2.34 2.17 1dg3A1 ARG 362 H -0.03 0.51 -0.17 -0.55 8.46 8.22 1dg3A1 ARG 362 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 1dg3A1 ARG 362 HB2 -0.02 0.06 0.17 -0.04 1.90 2.06 1dg3A1 ARG 362 HB3 -0.01 0.14 0.18 -0.04 1.80 2.07 1dg3A1 ARG 362 HG2 -0.01 -0.02 -0.15 -0.04 1.67 1.45 1dg3A1 ARG 362 HG3 -0.03 -0.04 0.06 -0.04 1.67 1.62 1dg3A1 ARG 362 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1dg3A1 ARG 362 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1dg3A1 GLU 363 H 0.04 0.48 -0.20 -0.55 8.60 8.37 1dg3A1 GLU 363 HA 0.02 0.03 0.49 -0.75 4.29 4.07 1dg3A1 GLU 363 HB2 0.16 0.11 0.17 -0.04 2.09 2.49 1dg3A1 GLU 363 HB3 0.29 -0.02 0.00 -0.04 1.99 2.22 1dg3A1 GLU 363 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 1dg3A1 GLU 363 HG3 0.05 0.04 0.05 -0.04 2.34 2.44 1dg3A1 ALA 364 H 0.13 0.51 -0.16 -0.55 8.40 8.33 1dg3A1 ALA 364 HA 0.16 0.04 0.50 -0.75 4.34 4.30 1dg3A1 ALA 364 HB3 0.14 0.01 0.12 -0.04 1.41 1.64 1dg3A1 ILE 365 H 0.00 0.63 -0.13 -0.55 8.25 8.21 1dg3A1 ILE 365 HA 0.09 -0.03 0.41 -0.75 4.18 3.89 1dg3A1 ILE 365 HB -0.08 0.15 0.13 -0.04 1.89 2.05 1dg3A1 ILE 365 HG12 -0.24 -0.09 0.01 -0.04 1.49 1.14 1dg3A1 ILE 365 HG13 -0.16 0.28 0.11 -0.04 1.21 1.40 1dg3A1 ILE 365 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1dg3A1 ILE 365 HD13 -0.69 -0.03 -0.11 -0.04 0.88 0.01 1dg3A1 GLU 366 H 0.01 0.44 -0.24 -0.55 8.60 8.27 1dg3A1 GLU 366 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1dg3A1 GLU 366 HB2 -0.04 0.14 0.14 -0.04 2.09 2.29 1dg3A1 GLU 366 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 1dg3A1 GLU 366 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 1dg3A1 GLU 366 HG3 -0.01 0.50 0.18 -0.04 2.34 2.97 1dg3A1 VAL 367 H -0.02 0.48 -0.20 -0.55 8.24 7.95 1dg3A1 VAL 367 HA -0.06 0.03 0.41 -0.75 4.13 3.76 1dg3A1 VAL 367 HB 0.00 0.15 0.23 -0.04 2.12 2.46 1dg3A1 VAL 367 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 1dg3A1 VAL 367 HG23 -0.31 0.03 0.05 -0.04 0.95 0.68 1dg3A1 PHE 368 H 0.18 0.46 -0.11 -0.55 8.34 8.32 1dg3A1 PHE 368 HA -0.01 0.06 0.35 -0.75 4.62 4.27 1dg3A1 PHE 368 HB2 0.03 -0.00 0.05 -0.04 3.15 3.19 1dg3A1 PHE 368 HB3 0.03 0.09 0.17 -0.04 3.06 3.30 1dg3A1 PHE 368 HD2 0.03 0.05 -0.26 -0.04 7.28 7.06 1dg3A1 PHE 368 HE2 0.05 0.01 -0.09 -0.04 7.38 7.30 1dg3A1 PHE 368 HZ 0.10 -0.17 -0.12 -0.04 7.32 7.09 1dg3A1 ILE 369 H 0.14 0.67 -0.04 -0.55 8.25 8.47 1dg3A1 ILE 369 HA -0.17 -0.07 0.38 -0.75 4.18 3.56 1dg3A1 ILE 369 HB 0.02 0.09 0.14 -0.04 1.89 2.11 1dg3A1 ILE 369 HG12 0.22 0.24 0.10 -0.04 1.49 2.02 1dg3A1 ILE 369 HG13 0.08 -0.08 -0.07 -0.04 1.21 1.10 1dg3A1 ILE 369 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1dg3A1 ILE 369 HD13 0.20 -0.03 -0.07 -0.04 0.88 0.95 1dg3A1 ARG 370 H -0.05 0.52 -0.19 -0.55 8.46 8.19 1dg3A1 ARG 370 HA -0.04 0.01 0.47 -0.75 4.34 4.03 1dg3A1 ARG 370 HB2 -0.04 -0.00 0.15 -0.04 1.90 1.97 1dg3A1 ARG 370 HB3 -0.05 0.11 0.14 -0.04 1.80 1.96 1dg3A1 ARG 370 HG2 -0.04 0.02 -0.05 -0.04 1.67 1.56 1dg3A1 ARG 370 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.63 1dg3A1 ARG 370 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 1dg3A1 ARG 370 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1dg3A1 SER 371 H -0.15 0.31 -0.32 -0.55 8.46 7.77 1dg3A1 SER 371 HA -0.05 0.18 0.85 -0.75 4.49 4.71 1dg3A1 SER 371 HB2 -0.11 0.00 0.10 -0.04 3.95 3.90 1dg3A1 SER 371 HB3 -0.07 -0.08 0.16 -0.04 3.93 3.90 1dg3A1 SER 372 H -0.28 0.32 -0.18 -0.55 8.46 7.78 1dg3A1 SER 372 HA -0.36 0.16 0.91 -0.75 4.49 4.45 1dg3A1 SER 372 HB2 -0.49 -0.19 0.06 -0.04 3.95 3.29 1dg3A1 SER 372 HB3 -1.02 0.00 -0.01 -0.04 3.93 2.86 1dg3A1 PHE 373 H -0.50 0.26 0.13 -0.55 8.34 7.68 1dg3A1 PHE 373 HA -0.06 0.05 0.44 -0.75 4.62 4.29 1dg3A1 PHE 373 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 1dg3A1 PHE 373 HB3 -0.08 0.28 -0.05 -0.04 3.06 3.17 1dg3A1 PHE 373 HD2 -0.08 0.05 -0.36 -0.04 7.28 6.85 1dg3A1 PHE 373 HE2 -0.07 0.07 -0.08 -0.04 7.38 7.26 1dg3A1 PHE 373 HZ -0.07 -0.03 -0.21 -0.04 7.32 6.96 1dg3A1 LYS 374 H 0.13 0.20 0.10 -0.55 8.42 8.29 1dg3A1 LYS 374 HA 0.05 0.03 0.30 -0.75 4.32 3.94 1dg3A1 LYS 374 HB2 0.04 0.20 -0.02 -0.04 1.87 2.05 1dg3A1 LYS 374 HB3 0.05 -0.06 0.21 -0.04 1.79 1.94 1dg3A1 LYS 374 HG2 0.31 0.00 -0.16 -0.04 1.46 1.57 1dg3A1 LYS 374 HG3 0.21 0.05 -0.13 -0.04 1.46 1.55 1dg3A1 LYS 374 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 1dg3A1 LYS 374 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 1dg3A1 LYS 374 HE2 0.06 0.09 -0.07 -0.04 2.99 3.04 1dg3A1 LYS 374 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.96 1dg3A1 ASP 375 H 0.03 0.12 -0.26 -0.55 8.40 7.74 1dg3A1 ASP 375 HA 0.13 0.17 0.50 -0.75 4.63 4.68 1dg3A1 ASP 375 HB2 0.14 0.11 -0.01 -0.04 2.71 2.90 1dg3A1 ASP 375 HB3 0.19 0.01 0.14 -0.04 2.70 3.00 1dg3A1 VAL 376 H 0.02 0.62 0.08 -0.55 8.24 8.42 1dg3A1 VAL 376 HA -0.10 0.01 0.35 -0.75 4.13 3.63 1dg3A1 VAL 376 HB -0.00 0.01 0.14 -0.04 2.12 2.22 1dg3A1 VAL 376 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 1dg3A1 VAL 376 HG23 0.00 0.09 0.08 -0.04 0.95 1.07 1dg3A1 ASP 377 H -0.20 0.18 0.20 -0.55 8.40 8.03 1dg3A1 ASP 377 HA -0.08 0.06 0.35 -0.75 4.63 4.20 1dg3A1 ASP 377 HB2 -0.05 0.23 -0.02 -0.04 2.71 2.84 1dg3A1 ASP 377 HB3 -0.02 0.01 0.17 -0.04 2.70 2.81 1dg3A1 HIS 378 H -0.31 0.53 -0.50 -0.55 8.41 7.59 1dg3A1 HIS 378 HA 0.10 0.03 0.25 -0.75 4.63 4.25 1dg3A1 HIS 378 HB2 0.01 0.18 -0.07 -0.04 3.26 3.34 1dg3A1 HIS 378 HB3 0.04 -0.09 0.15 -0.04 3.20 3.25 1dg3A1 HIS 378 HD2 0.10 -0.03 0.04 -0.04 6.97 7.03 1dg3A1 HIS 378 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 1dg3A1 LEU 379 H -0.00 0.36 -0.44 -0.55 8.37 7.75 1dg3A1 LEU 379 HA -0.06 0.11 0.35 -0.75 4.35 3.99 1dg3A1 LEU 379 HB2 -0.28 -0.01 0.03 -0.04 1.64 1.34 1dg3A1 LEU 379 HB3 -0.24 -0.00 0.00 -0.04 1.64 1.36 1dg3A1 LEU 379 HG -0.07 0.17 0.02 -0.04 1.64 1.73 1dg3A1 LEU 379 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 1dg3A1 LEU 379 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1dg3A1 PHE 380 H 0.17 0.11 -0.16 -0.55 8.34 7.91 1dg3A1 PHE 380 HA -0.01 0.13 0.48 -0.75 4.62 4.47 1dg3A1 PHE 380 HB2 0.23 -0.04 0.03 -0.04 3.15 3.33 1dg3A1 PHE 380 HB3 0.22 0.10 -0.04 -0.04 3.06 3.30 1dg3A1 PHE 380 HD2 0.03 -0.03 -0.04 -0.04 7.28 7.20 1dg3A1 PHE 380 HE2 -0.02 0.03 -0.00 -0.04 7.38 7.34 1dg3A1 PHE 380 HZ -0.03 0.06 0.08 -0.04 7.32 7.38 1dg3A1 GLN 381 H 0.15 0.10 -0.28 -0.55 8.47 7.90 1dg3A1 GLN 381 HA -0.69 0.09 0.45 -0.75 4.36 3.47 1dg3A1 GLN 381 HB2 0.14 -0.01 0.06 -0.04 2.15 2.29 1dg3A1 GLN 381 HB3 0.01 0.10 0.04 -0.04 2.02 2.13 1dg3A1 GLN 381 HG2 -0.14 -0.03 -0.06 -0.04 2.40 2.12 1dg3A1 GLN 381 HG3 -0.30 0.00 0.05 -0.04 2.39 2.11 1dg3A1 GLN 381 HE21 0.15 0.18 0.08 -0.04 6.97 7.34 1dg3A1 GLN 381 HE22 0.55 -0.07 0.04 -0.04 7.69 8.17 1dg3A1 LYS 382 H -0.05 0.53 -0.16 -0.55 8.42 8.18 1dg3A1 LYS 382 HA -0.15 0.01 0.45 -0.75 4.32 3.88 1dg3A1 LYS 382 HB2 -0.06 0.12 0.15 -0.04 1.87 2.03 1dg3A1 LYS 382 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.66 1dg3A1 LYS 382 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.35 1dg3A1 LYS 382 HG3 0.01 0.26 0.11 -0.04 1.46 1.79 1dg3A1 LYS 382 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 1dg3A1 LYS 382 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.55 1dg3A1 LYS 382 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.89 1dg3A1 LYS 382 HE3 0.09 0.07 -0.02 -0.04 2.99 3.10 1dg3A1 GLU 383 H -0.10 0.42 -0.30 -0.55 8.60 8.08 1dg3A1 GLU 383 HA -0.07 0.01 0.44 -0.75 4.29 3.92 1dg3A1 GLU 383 HB2 -0.10 0.03 0.13 -0.04 2.09 2.11 1dg3A1 GLU 383 HB3 -0.05 0.17 0.21 -0.04 1.99 2.28 1dg3A1 GLU 383 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 1dg3A1 GLU 383 HG3 -0.02 -0.01 -0.23 -0.04 2.34 2.03 1dg3A1 LEU 384 H -0.16 0.46 -0.13 -0.55 8.37 7.99 1dg3A1 LEU 384 HA -0.08 0.02 0.42 -0.75 4.35 3.96 1dg3A1 LEU 384 HB2 -0.28 0.02 0.14 -0.04 1.64 1.48 1dg3A1 LEU 384 HB3 -0.33 0.11 0.20 -0.04 1.64 1.58 1dg3A1 LEU 384 HG -0.01 -0.03 -0.26 -0.04 1.64 1.29 1dg3A1 LEU 384 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1dg3A1 LEU 384 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.61 1dg3A1 ALA 385 H -0.23 0.63 -0.14 -0.55 8.40 8.11 1dg3A1 ALA 385 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 1dg3A1 ALA 385 HB3 -0.47 0.03 0.10 -0.04 1.41 1.03 1dg3A1 ALA 386 H -0.10 0.57 -0.16 -0.55 8.40 8.16 1dg3A1 ALA 386 HA -0.04 -0.02 0.44 -0.75 4.34 3.97 1dg3A1 ALA 386 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 1dg3A1 GLN 387 H -0.05 0.56 -0.13 -0.55 8.47 8.30 1dg3A1 GLN 387 HA -0.03 -0.00 0.45 -0.75 4.36 4.03 1dg3A1 GLN 387 HB2 -0.04 0.14 0.19 -0.04 2.15 2.40 1dg3A1 GLN 387 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.91 1dg3A1 GLN 387 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1dg3A1 GLN 387 HG3 -0.03 0.16 0.08 -0.04 2.39 2.56 1dg3A1 GLN 387 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1dg3A1 GLN 387 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 1dg3A1 LEU 388 H -0.05 0.64 -0.09 -0.55 8.37 8.32 1dg3A1 LEU 388 HA -0.24 0.01 0.49 -0.75 4.35 3.86 1dg3A1 LEU 388 HB2 0.02 0.11 0.16 -0.04 1.64 1.88 1dg3A1 LEU 388 HB3 -0.10 -0.07 0.05 -0.04 1.64 1.47 1dg3A1 LEU 388 HG -0.10 0.16 0.07 -0.04 1.64 1.73 1dg3A1 LEU 388 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1dg3A1 LEU 388 HD23 -0.49 -0.02 -0.00 -0.04 0.89 0.34 1dg3A1 GLU 389 H 0.01 0.60 -0.16 -0.55 8.60 8.51 1dg3A1 GLU 389 HA 0.05 -0.00 0.46 -0.75 4.29 4.04 1dg3A1 GLU 389 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 1dg3A1 GLU 389 HB3 0.00 0.14 0.18 -0.04 1.99 2.27 1dg3A1 GLU 389 HG2 0.00 -0.03 -0.20 -0.04 2.34 2.07 1dg3A1 GLU 389 HG3 0.01 -0.06 0.07 -0.04 2.34 2.31 1dg3A1 LYS 390 H -0.00 0.54 -0.14 -0.55 8.42 8.27 1dg3A1 LYS 390 HA 0.01 -0.02 0.42 -0.75 4.32 3.97 1dg3A1 LYS 390 HB2 -0.00 0.14 0.11 -0.04 1.87 2.08 1dg3A1 LYS 390 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 1dg3A1 LYS 390 HG2 -0.01 0.61 0.22 -0.04 1.46 2.24 1dg3A1 LYS 390 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1dg3A1 LYS 390 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 1dg3A1 LYS 390 HD3 -0.01 -0.08 -0.00 -0.04 1.68 1.55 1dg3A1 LYS 390 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.89 1dg3A1 LYS 390 HE3 -0.02 0.05 0.04 -0.04 2.99 3.02 1dg3A1 LYS 391 H 0.02 0.47 -0.26 -0.55 8.42 8.10 1dg3A1 LYS 391 HA 0.12 0.00 0.43 -0.75 4.32 4.11 1dg3A1 LYS 391 HB2 -0.02 0.20 0.20 -0.04 1.87 2.21 1dg3A1 LYS 391 HB3 0.43 -0.06 -0.00 -0.04 1.79 2.12 1dg3A1 LYS 391 HG2 -0.02 0.31 0.12 -0.04 1.46 1.82 1dg3A1 LYS 391 HG3 -0.24 -0.04 0.00 -0.04 1.46 1.13 1dg3A1 LYS 391 HD2 0.34 -0.02 0.01 -0.04 1.69 1.98 1dg3A1 LYS 391 HD3 0.09 -0.05 0.01 -0.04 1.68 1.70 1dg3A1 LYS 391 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1dg3A1 LYS 391 HE3 0.12 0.01 -0.01 -0.04 2.99 3.07 1dg3A1 ARG 392 H 0.12 0.54 -0.15 -0.55 8.46 8.42 1dg3A1 ARG 392 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1dg3A1 ARG 392 HB2 -0.68 0.06 0.14 -0.04 1.90 1.37 1dg3A1 ARG 392 HB3 -0.13 0.19 0.20 -0.04 1.80 2.03 1dg3A1 ARG 392 HG2 -0.17 -0.08 -0.17 -0.04 1.67 1.21 1dg3A1 ARG 392 HG3 -0.67 -0.04 0.01 -0.04 1.67 0.93 1dg3A1 ARG 392 HD2 -0.14 -0.06 -0.03 -0.04 3.22 2.94 1dg3A1 ARG 392 HD3 -0.22 0.03 -0.02 -0.04 3.22 2.96 1dg3A1 ASP 393 H 0.02 0.57 -0.10 -0.55 8.40 8.34 1dg3A1 ASP 393 HA 0.01 -0.03 0.41 -0.75 4.63 4.26 1dg3A1 ASP 393 HB2 0.01 0.13 0.16 -0.04 2.71 2.98 1dg3A1 ASP 393 HB3 0.00 -0.06 0.03 -0.04 2.70 2.64 1dg3A1 ASP 394 H 0.04 0.63 -0.13 -0.55 8.40 8.39 1dg3A1 ASP 394 HA -0.02 -0.01 0.46 -0.75 4.63 4.31 1dg3A1 ASP 394 HB2 -0.05 0.15 0.20 -0.04 2.71 2.96 1dg3A1 ASP 394 HB3 -0.12 -0.05 0.03 -0.04 2.70 2.52 1dg3A1 PHE 395 H 0.19 0.65 -0.10 -0.55 8.34 8.53 1dg3A1 PHE 395 HA 0.03 0.01 0.42 -0.75 4.62 4.33 1dg3A1 PHE 395 HB2 0.07 0.18 0.19 -0.04 3.15 3.55 1dg3A1 PHE 395 HB3 0.04 -0.09 -0.03 -0.04 3.06 2.94 1dg3A1 PHE 395 HD2 0.13 0.03 -0.02 -0.04 7.28 7.38 1dg3A1 PHE 395 HE2 0.09 0.02 -0.05 -0.04 7.38 7.40 1dg3A1 PHE 395 HZ -0.02 0.05 -0.10 -0.04 7.32 7.21 1dg3A1 CYS 396 H 0.12 0.54 -0.22 -0.55 8.50 8.38 1dg3A1 CYS 396 HA 0.07 -0.04 0.53 -0.75 4.58 4.39 1dg3A1 CYS 396 HB2 0.03 0.18 0.18 -0.04 2.97 3.32 1dg3A1 CYS 396 HB3 0.02 -0.08 0.04 -0.04 2.97 2.91 1dg3A1 LYS 397 H 0.03 0.58 -0.08 -0.55 8.42 8.40 1dg3A1 LYS 397 HA 0.01 -0.00 0.49 -0.75 4.32 4.06 1dg3A1 LYS 397 HB2 -0.00 0.17 0.23 -0.04 1.87 2.23 1dg3A1 LYS 397 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 1dg3A1 LYS 397 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1dg3A1 LYS 397 HG3 0.01 0.16 0.09 -0.04 1.46 1.67 1dg3A1 LYS 397 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1dg3A1 LYS 397 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1dg3A1 LYS 397 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1dg3A1 LYS 397 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1dg3A1 GLN 398 H 0.01 0.64 -0.05 -0.55 8.47 8.53 1dg3A1 GLN 398 HA -0.00 0.02 0.45 -0.75 4.36 4.08 1dg3A1 GLN 398 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 1dg3A1 GLN 398 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.95 1dg3A1 GLN 398 HG2 -0.06 -0.03 0.03 -0.04 2.40 2.30 1dg3A1 GLN 398 HG3 -0.06 0.05 0.07 -0.04 2.39 2.40 1dg3A1 GLN 398 HE21 -0.35 -0.01 -0.10 -0.04 6.97 6.47 1dg3A1 GLN 398 HE22 -0.15 -0.01 -0.07 -0.04 7.69 7.42 1dg3A1 ASN 399 H 0.07 0.56 -0.22 -0.55 8.53 8.39 1dg3A1 ASN 399 HA 0.05 -0.02 0.47 -0.75 4.76 4.51 1dg3A1 ASN 399 HB2 0.09 0.15 0.19 -0.04 2.88 3.27 1dg3A1 ASN 399 HB3 0.05 0.14 0.22 -0.04 2.79 3.16 1dg3A1 ASN 399 HD21 0.02 -0.09 -0.07 -0.04 7.03 6.85 1dg3A1 ASN 399 HD22 0.03 0.09 0.01 -0.04 7.74 7.83 1dg3A1 GLN 400 H 0.03 0.51 -0.23 -0.55 8.47 8.23 1dg3A1 GLN 400 HA 0.02 -0.09 0.44 -0.75 4.36 3.98 1dg3A1 GLN 400 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1dg3A1 GLN 400 HB3 0.02 0.21 0.21 -0.04 2.02 2.41 1dg3A1 GLN 400 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 1dg3A1 GLN 400 HG3 0.02 -0.10 0.03 -0.04 2.39 2.30 1dg3A1 GLN 400 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1dg3A1 GLN 400 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1dg3A1 GLU 401 H 0.02 0.54 -0.08 -0.55 8.60 8.53 1dg3A1 GLU 401 HA 0.01 -0.00 0.44 -0.75 4.29 3.98 1dg3A1 GLU 401 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1dg3A1 GLU 401 HB3 0.01 0.11 0.19 -0.04 1.99 2.25 1dg3A1 GLU 401 HG2 0.01 0.00 -0.23 -0.04 2.34 2.08 1dg3A1 GLU 401 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1dg3A1 ALA 402 H 0.02 0.64 -0.11 -0.55 8.40 8.40 1dg3A1 ALA 402 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1dg3A1 ALA 402 HB3 0.02 0.03 -0.01 -0.04 1.41 1.42 1dg3A1 SER 403 H 0.02 0.52 -0.06 -0.55 8.46 8.39 1dg3A1 SER 403 HA 0.01 0.22 0.55 -0.75 4.49 4.52 1dg3A1 SER 403 HB2 0.02 -0.04 0.24 -0.04 3.95 4.13 1dg3A1 SER 403 HB3 0.02 0.08 0.20 -0.04 3.93 4.19 1dg3A1 SER 404 H 0.02 0.57 -0.13 -0.55 8.46 8.38 1dg3A1 SER 404 HA 0.03 -0.05 0.39 -0.75 4.49 4.11 1dg3A1 SER 404 HB2 0.02 0.15 0.19 -0.04 3.95 4.27 1dg3A1 SER 404 HB3 0.02 -0.05 0.03 -0.04 3.93 3.89 1dg3A1 ASP 405 H 0.01 0.54 -0.14 -0.55 8.40 8.26 1dg3A1 ASP 405 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 1dg3A1 ASP 405 HB2 0.01 0.14 0.20 -0.04 2.71 3.01 1dg3A1 ASP 405 HB3 0.01 -0.04 0.01 -0.04 2.70 2.63 1dg3A1 ARG 406 H 0.01 0.61 -0.02 -0.55 8.46 8.52 1dg3A1 ARG 406 HA 0.00 -0.01 0.48 -0.75 4.34 4.06 1dg3A1 ARG 406 HB2 -0.00 0.02 0.19 -0.04 1.90 2.07 1dg3A1 ARG 406 HB3 0.00 0.12 0.29 -0.04 1.80 2.18 1dg3A1 ARG 406 HG2 -0.03 -0.05 -0.12 -0.04 1.67 1.43 1dg3A1 ARG 406 HG3 -0.02 -0.11 0.05 -0.04 1.67 1.55 1dg3A1 ARG 406 HD2 -0.01 -0.07 0.08 -0.04 3.22 3.18 1dg3A1 ARG 406 HD3 -0.02 0.12 0.18 -0.04 3.22 3.46 1dg3A1 CYS 407 H 0.03 0.69 -0.02 -0.55 8.50 8.66 1dg3A1 CYS 407 HA 0.06 0.03 0.46 -0.75 4.58 4.38 1dg3A1 CYS 407 HB2 0.08 0.07 0.09 -0.04 2.97 3.16 1dg3A1 CYS 407 HB3 0.21 -0.09 -0.02 -0.04 2.97 3.04 1dg3A1 SER 408 H 0.04 0.71 -0.07 -0.55 8.46 8.60 1dg3A1 SER 408 HA 0.01 -0.03 0.41 -0.75 4.49 4.12 1dg3A1 SER 408 HB2 0.02 0.13 0.16 -0.04 3.95 4.22 1dg3A1 SER 408 HB3 0.01 -0.07 0.04 -0.04 3.93 3.86 1dg3A1 GLY 409 H 0.02 0.53 -0.28 -0.55 8.43 8.16 1dg3A1 GLY 409 HA2 0.01 -0.00 0.50 -0.51 4.01 4.01 1dg3A1 GLY 409 HA3 0.01 0.11 0.34 -0.51 4.01 3.97 1dg3A1 LEU 410 H 0.04 0.59 0.03 -0.55 8.37 8.49 1dg3A1 LEU 410 HA 0.03 -0.00 0.46 -0.75 4.35 4.08 1dg3A1 LEU 410 HB2 0.09 0.08 0.18 -0.04 1.64 1.96 1dg3A1 LEU 410 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 1dg3A1 LEU 410 HG -0.00 0.16 0.12 -0.04 1.64 1.88 1dg3A1 LEU 410 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.75 1dg3A1 LEU 410 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1dg3A1 LEU 411 H 0.09 0.58 -0.27 -0.55 8.37 8.22 1dg3A1 LEU 411 HA 0.14 -0.02 0.39 -0.75 4.35 4.11 1dg3A1 LEU 411 HB2 -0.03 0.24 0.14 -0.04 1.64 1.95 1dg3A1 LEU 411 HB3 -0.13 0.10 0.08 -0.04 1.64 1.65 1dg3A1 LEU 411 HG -0.92 -0.06 -0.04 -0.04 1.64 0.58 1dg3A1 LEU 411 HD13 -0.56 -0.02 -0.01 -0.04 0.93 0.30 1dg3A1 LEU 411 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.60 1dg3A1 GLN 412 H -0.00 0.45 -0.19 -0.55 8.47 8.18 1dg3A1 GLN 412 HA -0.01 -0.03 0.40 -0.75 4.36 3.97 1dg3A1 GLN 412 HB2 -0.00 0.05 0.16 -0.04 2.15 2.32 1dg3A1 GLN 412 HB3 0.01 0.16 0.21 -0.04 2.02 2.36 1dg3A1 GLN 412 HG2 0.01 0.00 -0.13 -0.04 2.40 2.25 1dg3A1 GLN 412 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 1dg3A1 GLN 412 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1dg3A1 GLN 412 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1dg3A1 VAL 413 H 0.02 0.56 -0.05 -0.55 8.24 8.21 1dg3A1 VAL 413 HA 0.00 -0.00 0.42 -0.75 4.13 3.79 1dg3A1 VAL 413 HB 0.00 0.06 0.19 -0.04 2.12 2.33 1dg3A1 VAL 413 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1dg3A1 VAL 413 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1dg3A1 ILE 414 H 0.00 0.67 -0.08 -0.55 8.25 8.30 1dg3A1 ILE 414 HA -0.13 0.06 0.54 -0.75 4.18 3.89 1dg3A1 ILE 414 HB -0.12 0.06 0.14 -0.04 1.89 1.94 1dg3A1 ILE 414 HG12 -0.09 -0.05 -0.00 -0.04 1.49 1.30 1dg3A1 ILE 414 HG13 -0.02 0.06 0.09 -0.04 1.21 1.30 1dg3A1 ILE 414 HG23 -0.62 -0.02 -0.07 -0.04 0.93 0.19 1dg3A1 ILE 414 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 1dg3A1 PHE 415 H 0.11 0.67 0.02 -0.55 8.34 8.59 1dg3A1 PHE 415 HA -0.03 0.12 0.89 -0.75 4.62 4.84 1dg3A1 PHE 415 HB2 -0.29 0.20 0.07 -0.04 3.15 3.09 1dg3A1 PHE 415 HB3 0.01 -0.12 0.07 -0.04 3.06 2.98 1dg3A1 PHE 415 HD2 -0.13 0.09 0.07 -0.04 7.28 7.27 1dg3A1 PHE 415 HE2 -0.20 -0.00 -0.04 -0.04 7.38 7.10 1dg3A1 PHE 415 HZ -0.18 -0.04 -0.20 -0.04 7.32 6.86 1dg3A1 SER 416 H 0.06 0.56 -0.09 -0.55 8.46 8.44 1dg3A1 SER 416 HA 0.10 -0.04 0.41 -0.75 4.49 4.20 1dg3A1 SER 416 HB2 0.03 0.17 0.15 -0.04 3.95 4.26 1dg3A1 SER 416 HB3 0.04 -0.11 -0.00 -0.04 3.93 3.82 1dg3A1 PRO 417 HA 0.05 0.04 0.42 -0.51 4.44 4.44 1dg3A1 PRO 417 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1dg3A1 PRO 417 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1dg3A1 PRO 417 HG2 -0.02 0.13 0.06 -0.04 2.03 2.17 1dg3A1 PRO 417 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1dg3A1 PRO 417 HD2 -0.01 0.22 -0.35 -0.04 3.68 3.50 1dg3A1 PRO 417 HD3 0.01 0.20 0.02 -0.04 3.65 3.85 1dg3A1 LEU 418 H 0.07 0.29 -0.18 -0.55 8.37 8.00 1dg3A1 LEU 418 HA 0.18 -0.00 0.38 -0.75 4.35 4.15 1dg3A1 LEU 418 HB2 0.07 0.03 0.09 -0.04 1.64 1.79 1dg3A1 LEU 418 HB3 0.19 0.19 0.12 -0.04 1.64 2.10 1dg3A1 LEU 418 HG 0.28 -0.03 -0.22 -0.04 1.64 1.63 1dg3A1 LEU 418 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 1dg3A1 LEU 418 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1dg3A1 GLU 419 H 0.16 0.53 -0.24 -0.55 8.60 8.50 1dg3A1 GLU 419 HA 0.15 -0.02 0.43 -0.75 4.29 4.09 1dg3A1 GLU 419 HB2 0.11 0.19 0.15 -0.04 2.09 2.50 1dg3A1 GLU 419 HB3 0.11 -0.06 0.04 -0.04 1.99 2.04 1dg3A1 GLU 419 HG2 0.22 -0.09 -0.00 -0.04 2.34 2.43 1dg3A1 GLU 419 HG3 0.22 0.44 0.03 -0.04 2.34 2.99 1dg3A1 GLU 420 H 0.09 0.54 -0.15 -0.55 8.60 8.53 1dg3A1 GLU 420 HA 0.06 0.03 0.54 -0.75 4.29 4.17 1dg3A1 GLU 420 HB2 0.06 0.14 0.15 -0.04 2.09 2.39 1dg3A1 GLU 420 HB3 0.04 -0.06 0.06 -0.04 1.99 1.99 1dg3A1 GLU 420 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1dg3A1 GLU 420 HG3 0.06 0.25 0.06 -0.04 2.34 2.67 1dg3A1 GLU 421 H 0.13 0.47 -0.15 -0.55 8.60 8.50 1dg3A1 GLU 421 HA 0.06 0.06 0.49 -0.75 4.29 4.14 1dg3A1 GLU 421 HB2 0.33 0.14 0.18 -0.04 2.09 2.70 1dg3A1 GLU 421 HB3 0.15 -0.09 -0.01 -0.04 1.99 2.00 1dg3A1 GLU 421 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 1dg3A1 GLU 421 HG3 0.11 0.24 -0.03 -0.04 2.34 2.62 1dg3A1 VAL 422 H 0.21 0.62 -0.07 -0.55 8.24 8.45 1dg3A1 VAL 422 HA 0.24 -0.11 0.39 -0.75 4.13 3.90 1dg3A1 VAL 422 HB 0.10 0.16 0.15 -0.04 2.12 2.49 1dg3A1 VAL 422 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 1dg3A1 VAL 422 HG23 0.11 0.05 0.03 -0.04 0.95 1.09 1dg3A1 LYS 423 H 0.08 0.43 -0.23 -0.55 8.42 8.14 1dg3A1 LYS 423 HA 0.03 0.03 0.42 -0.75 4.32 4.04 1dg3A1 LYS 423 HB2 0.04 0.04 0.15 -0.04 1.87 2.06 1dg3A1 LYS 423 HB3 0.04 0.09 0.14 -0.04 1.79 2.02 1dg3A1 LYS 423 HG2 0.02 0.02 -0.15 -0.04 1.46 1.30 1dg3A1 LYS 423 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 1dg3A1 LYS 423 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1dg3A1 LYS 423 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1dg3A1 LYS 423 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1dg3A1 LYS 423 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1dg3A1 ALA 424 H 0.04 0.40 -0.27 -0.55 8.40 8.03 1dg3A1 ALA 424 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1dg3A1 ALA 424 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1dg3A1 GLY 425 H 0.04 0.30 -0.70 -0.55 8.43 7.53 1dg3A1 GLY 425 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1dg3A1 GLY 425 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 1dg3A1 ILE 426 H -0.01 0.52 -0.02 -0.55 8.25 8.18 1dg3A1 ILE 426 HA -0.12 0.13 0.35 -0.75 4.18 3.79 1dg3A1 ILE 426 HB -0.12 0.03 0.04 -0.04 1.89 1.81 1dg3A1 ILE 426 HG12 -0.23 0.02 0.08 -0.04 1.49 1.31 1dg3A1 ILE 426 HG13 -0.20 -0.01 -0.01 -0.04 1.21 0.94 1dg3A1 ILE 426 HG23 -0.36 0.14 -0.18 -0.04 0.93 0.49 1dg3A1 ILE 426 HD13 -0.82 -0.01 -0.24 -0.04 0.88 -0.23 1dg3A1 TYR 427 H 0.07 0.09 -0.31 -0.55 8.29 7.58 1dg3A1 TYR 427 HA 0.04 0.21 0.81 -0.75 4.56 4.87 1dg3A1 TYR 427 HB2 -0.06 0.01 -0.02 -0.04 3.06 2.95 1dg3A1 TYR 427 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 1dg3A1 TYR 427 HD2 0.10 0.06 -0.07 -0.04 7.15 7.19 1dg3A1 TYR 427 HE2 0.12 0.01 -0.21 -0.04 6.85 6.73 1dg3A1 SER 428 H 0.03 0.31 -0.44 -0.55 8.46 7.82 1dg3A1 SER 428 HA 0.04 0.06 0.61 -0.75 4.49 4.45 1dg3A1 SER 428 HB2 0.01 0.17 0.25 -0.04 3.95 4.34 1dg3A1 SER 428 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 1dg3A1 LYS 429 H 0.06 0.44 -0.01 -0.55 8.42 8.35 1dg3A1 LYS 429 HA 0.02 0.12 0.48 -0.75 4.32 4.19 1dg3A1 LYS 429 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 1dg3A1 LYS 429 HB3 -0.00 0.17 -0.32 -0.04 1.79 1.60 1dg3A1 LYS 429 HG2 0.02 -0.06 -0.33 -0.04 1.46 1.04 1dg3A1 LYS 429 HG3 0.03 0.01 -0.50 -0.04 1.46 0.96 1dg3A1 LYS 429 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1dg3A1 LYS 429 HD3 -0.04 0.09 -0.10 -0.04 1.68 1.60 1dg3A1 LYS 429 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.89 1dg3A1 LYS 429 HE3 0.02 0.00 -0.14 -0.04 2.99 2.83 1dg3A1 PRO 430 HA 0.04 -0.14 0.56 -0.51 4.44 4.38 1dg3A1 PRO 430 HB2 0.02 0.06 0.13 -0.04 2.28 2.45 1dg3A1 PRO 430 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1dg3A1 PRO 430 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1dg3A1 PRO 430 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1dg3A1 PRO 430 HD2 0.01 0.15 0.20 -0.04 3.68 4.01 1dg3A1 PRO 430 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1dg3A1 GLY 431 H 0.06 0.01 0.29 -0.55 8.43 8.25 1dg3A1 GLY 431 HA2 0.09 -0.06 0.39 -0.51 4.01 3.92 1dg3A1 GLY 431 HA3 0.06 0.19 0.52 -0.51 4.01 4.28 1dg3A1 GLY 432 H 0.10 0.54 -0.13 -0.55 8.43 8.39 1dg3A1 GLY 432 HA2 0.18 0.07 0.36 -0.51 4.01 4.11 1dg3A1 GLY 432 HA3 0.16 0.38 0.38 -0.51 4.01 4.43 1dg3A1 TYR 433 H 0.23 0.04 -0.15 -0.55 8.29 7.85 1dg3A1 TYR 433 HA 0.10 0.14 0.44 -0.75 4.56 4.48 1dg3A1 TYR 433 HB2 0.04 0.19 0.03 -0.04 3.06 3.27 1dg3A1 TYR 433 HB3 0.05 -0.07 0.09 -0.04 2.98 3.01 1dg3A1 TYR 433 HD2 0.03 0.00 -0.14 -0.04 7.15 7.00 1dg3A1 TYR 433 HE2 0.05 0.06 -0.05 -0.04 6.85 6.88 1dg3A1 ARG 434 H 0.17 0.15 -0.11 -0.55 8.46 8.12 1dg3A1 ARG 434 HA -0.06 0.05 0.45 -0.75 4.34 4.03 1dg3A1 ARG 434 HB2 0.08 0.12 0.10 -0.04 1.90 2.16 1dg3A1 ARG 434 HB3 0.05 0.03 0.05 -0.04 1.80 1.89 1dg3A1 ARG 434 HG2 0.15 -0.00 0.01 -0.04 1.67 1.79 1dg3A1 ARG 434 HG3 0.17 -0.06 0.05 -0.04 1.67 1.79 1dg3A1 ARG 434 HD2 0.07 0.03 0.02 -0.04 3.22 3.31 1dg3A1 ARG 434 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 1dg3A1 LEU 435 H 0.12 0.31 -0.33 -0.55 8.37 7.92 1dg3A1 LEU 435 HA 0.07 0.07 0.54 -0.75 4.35 4.28 1dg3A1 LEU 435 HB2 0.27 0.12 0.07 -0.04 1.64 2.06 1dg3A1 LEU 435 HB3 0.22 -0.00 0.02 -0.04 1.64 1.84 1dg3A1 LEU 435 HG 0.09 0.06 0.01 -0.04 1.64 1.76 1dg3A1 LEU 435 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 1dg3A1 LEU 435 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1dg3A1 PHE 436 H 0.12 0.33 -0.25 -0.55 8.34 7.98 1dg3A1 PHE 436 HA -0.58 0.06 0.52 -0.75 4.62 3.87 1dg3A1 PHE 436 HB2 -0.60 0.08 0.15 -0.04 3.15 2.74 1dg3A1 PHE 436 HB3 -0.37 0.12 0.26 -0.04 3.06 3.03 1dg3A1 PHE 436 HD2 -0.79 0.01 -0.04 -0.04 7.28 6.42 1dg3A1 PHE 436 HE2 -0.13 0.00 -0.06 -0.04 7.38 7.15 1dg3A1 PHE 436 HZ -0.08 0.01 -0.07 -0.04 7.32 7.14 1dg3A1 VAL 437 H -0.27 0.64 0.07 -0.55 8.24 8.13 1dg3A1 VAL 437 HA -0.38 0.02 0.39 -0.75 4.13 3.42 1dg3A1 VAL 437 HB -0.23 0.05 0.12 -0.04 2.12 2.02 1dg3A1 VAL 437 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.72 1dg3A1 VAL 437 HG23 -0.61 0.03 0.03 -0.04 0.95 0.36 1dg3A1 GLN 438 H -0.12 0.39 -0.36 -0.55 8.47 7.84 1dg3A1 GLN 438 HA -0.07 0.02 0.43 -0.75 4.36 3.98 1dg3A1 GLN 438 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 1dg3A1 GLN 438 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 1dg3A1 GLN 438 HG2 -0.02 -0.00 -0.11 -0.04 2.40 2.22 1dg3A1 GLN 438 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 1dg3A1 GLN 438 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1dg3A1 GLN 438 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.60 1dg3A1 LYS 439 H -0.15 0.41 -0.26 -0.55 8.42 7.86 1dg3A1 LYS 439 HA -0.07 0.02 0.45 -0.75 4.32 3.97 1dg3A1 LYS 439 HB2 0.00 0.13 0.19 -0.04 1.87 2.16 1dg3A1 LYS 439 HB3 -0.27 0.09 0.20 -0.04 1.79 1.77 1dg3A1 LYS 439 HG2 0.06 -0.03 0.00 -0.04 1.46 1.45 1dg3A1 LYS 439 HG3 -0.08 -0.04 -0.11 -0.04 1.46 1.20 1dg3A1 LYS 439 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.66 1dg3A1 LYS 439 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1dg3A1 LYS 439 HE2 0.08 -0.01 -0.02 -0.04 2.99 2.99 1dg3A1 LYS 439 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1dg3A1 LEU 440 H -0.43 0.69 -0.10 -0.55 8.37 7.98 1dg3A1 LEU 440 HA -0.15 0.02 0.39 -0.75 4.35 3.86 1dg3A1 LEU 440 HB2 -0.83 0.05 0.08 -0.04 1.64 0.90 1dg3A1 LEU 440 HB3 -0.35 0.10 0.17 -0.04 1.64 1.53 1dg3A1 LEU 440 HG -0.06 -0.03 -0.21 -0.04 1.64 1.31 1dg3A1 LEU 440 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1dg3A1 LEU 440 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1dg3A1 GLN 441 H -0.13 0.65 -0.07 -0.55 8.47 8.38 1dg3A1 GLN 441 HA 0.01 -0.02 0.42 -0.75 4.36 4.01 1dg3A1 GLN 441 HB2 -0.04 0.11 0.15 -0.04 2.15 2.33 1dg3A1 GLN 441 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1dg3A1 GLN 441 HG2 -0.07 0.37 0.12 -0.04 2.40 2.78 1dg3A1 GLN 441 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.28 1dg3A1 GLN 441 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 1dg3A1 GLN 441 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1dg3A1 ASP 442 H -0.06 0.53 -0.26 -0.55 8.40 8.06 1dg3A1 ASP 442 HA -0.02 -0.01 0.43 -0.75 4.63 4.28 1dg3A1 ASP 442 HB2 -0.06 0.19 0.20 -0.04 2.71 3.00 1dg3A1 ASP 442 HB3 -0.04 -0.06 0.04 -0.04 2.70 2.60 1dg3A1 LEU 443 H -0.10 0.48 -0.20 -0.55 8.37 8.01 1dg3A1 LEU 443 HA -0.21 0.05 0.55 -0.75 4.35 3.98 1dg3A1 LEU 443 HB2 -0.25 0.08 0.13 -0.04 1.64 1.57 1dg3A1 LEU 443 HB3 -1.04 -0.04 -0.01 -0.04 1.64 0.51 1dg3A1 LEU 443 HG -0.17 0.30 0.07 -0.04 1.64 1.80 1dg3A1 LEU 443 HD13 -0.23 -0.02 -0.01 -0.04 0.93 0.64 1dg3A1 LEU 443 HD23 -0.22 0.00 0.01 -0.04 0.89 0.64 1dg3A1 LYS 444 H 0.04 0.55 -0.05 -0.55 8.42 8.41 1dg3A1 LYS 444 HA 0.14 0.01 0.43 -0.75 4.32 4.14 1dg3A1 LYS 444 HB2 0.11 0.15 0.18 -0.04 1.87 2.27 1dg3A1 LYS 444 HB3 0.13 -0.07 0.01 -0.04 1.79 1.83 1dg3A1 LYS 444 HG2 0.09 -0.05 0.02 -0.04 1.46 1.48 1dg3A1 LYS 444 HG3 0.12 0.23 0.01 -0.04 1.46 1.78 1dg3A1 LYS 444 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.71 1dg3A1 LYS 444 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.70 1dg3A1 LYS 444 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1dg3A1 LYS 444 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 1dg3A1 LYS 445 H 0.07 0.54 -0.18 -0.55 8.42 8.29 1dg3A1 LYS 445 HA 0.23 -0.02 0.38 -0.75 4.32 4.15 1dg3A1 LYS 445 HB2 0.07 0.01 0.12 -0.04 1.87 2.03 1dg3A1 LYS 445 HB3 0.03 0.21 0.15 -0.04 1.79 2.14 1dg3A1 LYS 445 HG2 0.05 0.02 -0.19 -0.04 1.46 1.30 1dg3A1 LYS 445 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 1dg3A1 LYS 445 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1dg3A1 LYS 445 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1dg3A1 LYS 445 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1dg3A1 LYS 445 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1dg3A1 LYS 446 H -0.01 0.41 -0.22 -0.55 8.42 8.05 1dg3A1 LYS 446 HA -0.00 0.00 0.39 -0.75 4.32 3.96 1dg3A1 LYS 446 HB2 -0.11 0.12 0.20 -0.04 1.87 2.04 1dg3A1 LYS 446 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.68 1dg3A1 LYS 446 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 1dg3A1 LYS 446 HG3 -0.05 0.31 0.15 -0.04 1.46 1.82 1dg3A1 LYS 446 HD2 -0.12 0.01 0.02 -0.04 1.69 1.56 1dg3A1 LYS 446 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 1dg3A1 LYS 446 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1dg3A1 LYS 446 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1dg3A1 TYR 447 H 0.07 0.54 -0.20 -0.55 8.29 8.14 1dg3A1 TYR 447 HA -0.06 0.01 0.41 -0.75 4.56 4.16 1dg3A1 TYR 447 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 1dg3A1 TYR 447 HB3 -0.22 0.15 0.23 -0.04 2.98 3.10 1dg3A1 TYR 447 HD2 -0.36 0.02 -0.10 -0.04 7.15 6.67 1dg3A1 TYR 447 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.72 1dg3A1 TYR 448 H 0.08 0.58 -0.04 -0.55 8.29 8.36 1dg3A1 TYR 448 HA -0.05 -0.03 0.41 -0.75 4.56 4.14 1dg3A1 TYR 448 HB2 0.06 0.12 0.13 -0.04 3.06 3.33 1dg3A1 TYR 448 HB3 0.03 -0.07 0.04 -0.04 2.98 2.94 1dg3A1 TYR 448 HD2 0.08 0.01 -0.07 -0.04 7.15 7.14 1dg3A1 TYR 448 HE2 0.11 -0.07 -0.06 -0.04 6.85 6.80 1dg3A1 GLU 449 H 0.06 0.33 -0.53 -0.55 8.60 7.92 1dg3A1 GLU 449 HA 0.03 0.00 0.54 -0.75 4.29 4.12 1dg3A1 GLU 449 HB2 0.01 0.14 0.12 -0.04 2.09 2.32 1dg3A1 GLU 449 HB3 0.00 -0.10 0.08 -0.04 1.99 1.93 1dg3A1 GLU 449 HG2 0.03 -0.09 -0.01 -0.04 2.34 2.23 1dg3A1 GLU 449 HG3 0.07 0.14 -0.00 -0.04 2.34 2.51 1dg3A1 GLU 450 H -0.08 0.38 -0.26 -0.55 8.60 8.10 1dg3A1 GLU 450 HA -0.05 0.01 0.48 -0.75 4.29 3.97 1dg3A1 GLU 450 HB2 -0.22 0.12 0.15 -0.04 2.09 2.10 1dg3A1 GLU 450 HB3 -0.11 -0.00 0.02 -0.04 1.99 1.85 1dg3A1 GLU 450 HG2 -0.08 0.18 0.13 -0.04 2.34 2.53 1dg3A1 GLU 450 HG3 -0.09 -0.10 0.06 -0.04 2.34 2.17 1dg3A1 PRO 451 HA -0.03 0.06 0.63 -0.51 4.44 4.59 1dg3A1 PRO 451 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.22 1dg3A1 PRO 451 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 1dg3A1 PRO 451 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 1dg3A1 PRO 451 HG3 -0.02 0.01 0.08 -0.04 2.03 2.05 1dg3A1 PRO 451 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 1dg3A1 PRO 451 HD3 -0.03 0.19 0.24 -0.04 3.65 4.01 1dg3A1 ARG 452 H -0.02 0.08 0.16 -0.55 8.46 8.13 1dg3A1 ARG 452 HA -0.02 -0.10 0.36 -0.75 4.34 3.83 1dg3A1 ARG 452 HB2 -0.02 -0.06 -0.01 -0.04 1.90 1.77 1dg3A1 ARG 452 HB3 -0.02 0.15 -0.04 -0.04 1.80 1.85 1dg3A1 ARG 452 HG2 -0.01 0.16 -0.11 -0.04 1.67 1.67 1dg3A1 ARG 452 HG3 -0.01 -0.21 -0.05 -0.04 1.67 1.36 1dg3A1 ARG 452 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 1dg3A1 ARG 452 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1dg3A1 LYS 453 H -0.04 0.09 -0.09 -0.55 8.42 7.82 1dg3A1 LYS 453 HA -0.05 0.19 0.56 -0.75 4.32 4.27 1dg3A1 LYS 453 HB2 -0.08 -0.05 0.07 -0.04 1.87 1.77 1dg3A1 LYS 453 HB3 -0.10 -0.11 0.04 -0.04 1.79 1.58 1dg3A1 LYS 453 HG2 -0.17 0.01 -0.12 -0.04 1.46 1.13 1dg3A1 LYS 453 HG3 -0.15 0.18 -0.26 -0.04 1.46 1.19 1dg3A1 LYS 453 HD2 -0.74 -0.15 -0.01 -0.04 1.69 0.75 1dg3A1 LYS 453 HD3 -0.60 0.18 0.03 -0.04 1.68 1.25 1dg3A1 LYS 453 HE2 -0.17 -0.17 -0.00 -0.04 2.99 2.61 1dg3A1 LYS 453 HE3 -0.62 -0.11 -0.11 -0.04 2.99 2.11 1dg3A1 GLY 454 H -0.01 0.01 -0.06 -0.55 8.43 7.82 1dg3A1 GLY 454 HA2 0.00 0.36 0.29 -0.51 4.01 4.15 1dg3A1 GLY 454 HA3 0.01 0.12 0.71 -0.51 4.01 4.34 1dg3A1 ILE 455 H 0.01 0.18 0.10 -0.55 8.25 7.99 1dg3A1 ILE 455 HA 0.02 0.09 0.39 -0.75 4.18 3.92 1dg3A1 ILE 455 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1dg3A1 ILE 455 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 1dg3A1 ILE 455 HG13 0.02 0.06 -0.15 -0.04 1.21 1.10 1dg3A1 ILE 455 HG23 0.01 -0.00 0.03 -0.04 0.93 0.92 1dg3A1 ILE 455 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1dg3A1 GLN 456 H 0.03 0.18 -0.38 -0.55 8.47 7.75 1dg3A1 GLN 456 HA 0.04 0.13 0.72 -0.75 4.36 4.50 1dg3A1 GLN 456 HB2 0.04 0.10 -0.20 -0.04 2.15 2.05 1dg3A1 GLN 456 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1dg3A1 GLN 456 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 1dg3A1 GLN 456 HG3 0.02 0.13 0.05 -0.04 2.39 2.55 1dg3A1 GLN 456 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1dg3A1 GLN 456 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 1dg3A1 ALA 457 H 0.05 0.44 -0.33 -0.55 8.40 8.02 1dg3A1 ALA 457 HA 0.15 0.08 0.28 -0.75 4.34 4.10 1dg3A1 ALA 457 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1dg3A1 GLU 458 H 0.11 0.16 -0.16 -0.55 8.60 8.17 1dg3A1 GLU 458 HA 0.19 0.10 0.45 -0.75 4.29 4.27 1dg3A1 GLU 458 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 1dg3A1 GLU 458 HB3 0.08 0.02 -0.07 -0.04 1.99 1.97 1dg3A1 GLU 458 HG2 0.15 0.02 0.02 -0.04 2.34 2.49 1dg3A1 GLU 458 HG3 0.08 0.01 0.01 -0.04 2.34 2.39 1dg3A1 GLU 459 H 0.06 0.13 -0.14 -0.55 8.60 8.11 1dg3A1 GLU 459 HA 0.03 0.03 0.40 -0.75 4.29 3.99 1dg3A1 GLU 459 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 1dg3A1 GLU 459 HB3 0.04 0.08 0.09 -0.04 1.99 2.15 1dg3A1 GLU 459 HG2 0.02 0.02 -0.11 -0.04 2.34 2.23 1dg3A1 GLU 459 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1dg3A1 ILE 460 H 0.06 0.62 -0.17 -0.55 8.25 8.21 1dg3A1 ILE 460 HA 0.02 0.02 0.38 -0.75 4.18 3.84 1dg3A1 ILE 460 HB 0.12 0.13 0.07 -0.04 1.89 2.17 1dg3A1 ILE 460 HG12 0.05 0.11 0.05 -0.04 1.49 1.67 1dg3A1 ILE 460 HG13 0.06 0.00 -0.04 -0.04 1.21 1.20 1dg3A1 ILE 460 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 1dg3A1 ILE 460 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 1dg3A1 LEU 461 H 0.01 0.50 -0.08 -0.55 8.37 8.25 1dg3A1 LEU 461 HA -0.28 0.05 0.45 -0.75 4.35 3.81 1dg3A1 LEU 461 HB2 -0.62 0.07 0.12 -0.04 1.64 1.17 1dg3A1 LEU 461 HB3 -0.08 0.05 0.18 -0.04 1.64 1.76 1dg3A1 LEU 461 HG -0.16 -0.06 -0.24 -0.04 1.64 1.14 1dg3A1 LEU 461 HD13 -0.57 -0.01 0.04 -0.04 0.93 0.35 1dg3A1 LEU 461 HD23 -0.28 0.00 -0.01 -0.04 0.89 0.56 1dg3A1 GLN 462 H -0.00 0.66 -0.01 -0.55 8.47 8.57 1dg3A1 GLN 462 HA -0.02 -0.01 0.43 -0.75 4.36 4.01 1dg3A1 GLN 462 HB2 0.02 0.10 0.11 -0.04 2.15 2.33 1dg3A1 GLN 462 HB3 0.01 -0.04 0.00 -0.04 2.02 1.94 1dg3A1 GLN 462 HG2 0.05 0.13 0.09 -0.04 2.40 2.64 1dg3A1 GLN 462 HG3 0.04 -0.05 -0.03 -0.04 2.39 2.30 1dg3A1 GLN 462 HE21 0.07 0.01 -0.02 -0.04 6.97 6.99 1dg3A1 GLN 462 HE22 0.11 0.02 0.00 -0.04 7.69 7.78 1dg3A1 THR 463 H -0.00 0.57 -0.22 -0.55 8.28 8.08 1dg3A1 THR 463 HA -0.02 -0.00 0.44 -0.75 4.39 4.06 1dg3A1 THR 463 HB 0.01 0.14 0.12 -0.04 4.32 4.55 1dg3A1 THR 463 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1dg3A1 TYR 464 H 0.03 0.40 -0.30 -0.55 8.29 7.86 1dg3A1 TYR 464 HA -0.11 0.03 0.45 -0.75 4.56 4.18 1dg3A1 TYR 464 HB2 -0.20 0.04 0.12 -0.04 3.06 2.98 1dg3A1 TYR 464 HB3 -0.31 0.16 0.26 -0.04 2.98 3.05 1dg3A1 TYR 464 HD2 -0.40 0.01 -0.04 -0.04 7.15 6.68 1dg3A1 TYR 464 HE2 -0.46 -0.01 -0.07 -0.04 6.85 6.26 1dg3A1 LEU 465 H -0.09 0.75 0.08 -0.55 8.37 8.57 1dg3A1 LEU 465 HA -0.36 -0.00 0.37 -0.75 4.35 3.61 1dg3A1 LEU 465 HB2 -0.08 0.05 0.14 -0.04 1.64 1.72 1dg3A1 LEU 465 HB3 -0.08 -0.06 0.01 -0.04 1.64 1.46 1dg3A1 LEU 465 HG -0.10 0.20 0.07 -0.04 1.64 1.77 1dg3A1 LEU 465 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1dg3A1 LEU 465 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 1dg3A1 LYS 466 H -0.10 0.67 -0.26 -0.55 8.42 8.19 1dg3A1 LYS 466 HA -0.06 -0.03 0.42 -0.75 4.32 3.89 1dg3A1 LYS 466 HB2 -0.04 0.04 0.14 -0.04 1.87 1.98 1dg3A1 LYS 466 HB3 -0.05 0.16 0.17 -0.04 1.79 2.02 1dg3A1 LYS 466 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1dg3A1 LYS 466 HG3 -0.04 -0.01 -0.18 -0.04 1.46 1.18 1dg3A1 LYS 466 HD2 -0.03 -0.05 0.11 -0.04 1.69 1.68 1dg3A1 LYS 466 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1dg3A1 LYS 466 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1dg3A1 LYS 466 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 1dg3A1 SER 467 H -0.16 0.48 -0.28 -0.55 8.46 7.95 1dg3A1 SER 467 HA -0.08 0.01 0.49 -0.75 4.49 4.15 1dg3A1 SER 467 HB2 -0.09 -0.08 0.14 -0.04 3.95 3.88 1dg3A1 SER 467 HB3 -0.08 0.04 0.16 -0.04 3.93 4.01 1dg3A1 LYS 468 H -0.25 0.43 -0.42 -0.55 8.42 7.62 1dg3A1 LYS 468 HA -0.13 0.13 0.86 -0.75 4.32 4.42 1dg3A1 LYS 468 HB2 -0.27 0.10 0.06 -0.04 1.87 1.71 1dg3A1 LYS 468 HB3 -0.11 -0.10 0.08 -0.04 1.79 1.62 1dg3A1 LYS 468 HG2 -0.81 0.22 -0.09 -0.04 1.46 0.74 1dg3A1 LYS 468 HG3 -0.65 -0.03 -0.07 -0.04 1.46 0.67 1dg3A1 LYS 468 HD2 -0.09 -0.06 -0.00 -0.04 1.69 1.49 1dg3A1 LYS 468 HD3 -0.17 0.08 -0.13 -0.04 1.68 1.42 1dg3A1 LYS 468 HE2 -0.19 0.03 -0.08 -0.04 2.99 2.72 1dg3A1 LYS 468 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1dg3A1 GLU 469 H -0.09 0.42 -0.17 -0.55 8.60 8.21 1dg3A1 GLU 469 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 1dg3A1 GLU 469 HB2 -0.04 0.12 0.22 -0.04 2.09 2.35 1dg3A1 GLU 469 HB3 -0.04 0.04 0.15 -0.04 1.99 2.11 1dg3A1 GLU 469 HG2 -0.01 -0.05 -0.14 -0.04 2.34 2.10 1dg3A1 GLU 469 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 1dg3A1 SER 470 H -0.04 0.23 -0.24 -0.55 8.46 7.86 1dg3A1 SER 470 HA -0.03 0.05 0.42 -0.75 4.49 4.18 1dg3A1 SER 470 HB2 -0.03 0.04 0.08 -0.04 3.95 3.99 1dg3A1 SER 470 HB3 -0.04 0.04 0.05 -0.04 3.93 3.95 1dg3A1 MET 471 H -0.05 0.18 -0.20 -0.55 8.47 7.86 1dg3A1 MET 471 HA -0.06 0.03 0.39 -0.75 4.52 4.13 1dg3A1 MET 471 HB2 -0.05 0.01 0.12 -0.04 2.15 2.18 1dg3A1 MET 471 HB3 -0.06 0.15 0.16 -0.04 2.03 2.23 1dg3A1 MET 471 HG2 -0.16 -0.03 -0.23 -0.04 2.63 2.17 1dg3A1 MET 471 HG3 -0.07 -0.01 0.03 -0.04 2.56 2.47 1dg3A1 MET 471 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 1dg3A1 THR 472 H -0.03 0.58 -0.23 -0.55 8.28 8.05 1dg3A1 THR 472 HA -0.17 0.02 0.46 -0.75 4.39 3.95 1dg3A1 THR 472 HB 0.08 0.13 0.11 -0.04 4.32 4.60 1dg3A1 THR 472 HG23 0.32 -0.03 -0.11 -0.04 1.22 1.36 1dg3A1 ASP 473 H 0.00 0.61 -0.03 -0.55 8.40 8.44 1dg3A1 ASP 473 HA -0.02 -0.03 0.42 -0.75 4.63 4.24 1dg3A1 ASP 473 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 1dg3A1 ASP 473 HB3 -0.02 0.14 0.16 -0.04 2.70 2.93 1dg3A1 ALA 474 H -0.04 0.49 -0.28 -0.55 8.40 8.02 1dg3A1 ALA 474 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 1dg3A1 ALA 474 HB3 -0.04 0.07 0.07 -0.04 1.41 1.46 1dg3A1 ILE 475 H -0.06 0.39 -0.20 -0.55 8.25 7.83 1dg3A1 ILE 475 HA -0.01 0.04 0.35 -0.75 4.18 3.81 1dg3A1 ILE 475 HB 0.01 0.12 0.11 -0.04 1.89 2.09 1dg3A1 ILE 475 HG12 -0.13 -0.04 -0.03 -0.04 1.49 1.26 1dg3A1 ILE 475 HG13 -0.22 0.27 0.14 -0.04 1.21 1.36 1dg3A1 ILE 475 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 1dg3A1 ILE 475 HD13 -0.86 -0.03 -0.02 -0.04 0.88 -0.07 1dg3A1 LEU 476 H -0.03 0.41 -0.29 -0.55 8.37 7.92 1dg3A1 LEU 476 HA -0.42 -0.08 0.50 -0.75 4.35 3.59 1dg3A1 LEU 476 HB2 -0.98 -0.02 0.11 -0.04 1.64 0.71 1dg3A1 LEU 476 HB3 -0.25 0.22 0.27 -0.04 1.64 1.84 1dg3A1 LEU 476 HG -0.28 0.04 -0.28 -0.04 1.64 1.08 1dg3A1 LEU 476 HD13 -0.82 -0.04 0.02 -0.04 0.93 0.05 1dg3A1 LEU 476 HD23 -0.23 0.01 0.01 -0.04 0.89 0.64 1dg3A1 GLN 477 H -0.10 0.74 0.11 -0.55 8.47 8.67 1dg3A1 GLN 477 HA -0.08 -0.01 0.36 -0.75 4.36 3.88 1dg3A1 GLN 477 HB2 -0.05 0.08 0.04 -0.04 2.15 2.18 1dg3A1 GLN 477 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.97 1dg3A1 GLN 477 HG2 -0.07 0.23 0.07 -0.04 2.40 2.59 1dg3A1 GLN 477 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.24 1dg3A1 GLN 477 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.79 1dg3A1 GLN 477 HE22 -0.04 0.03 0.03 -0.04 7.69 7.66 1dg3A1 THR 478 H -0.04 0.23 -0.78 -0.55 8.28 7.15 1dg3A1 THR 478 HA -0.01 0.10 0.66 -0.75 4.39 4.38 1dg3A1 THR 478 HB -0.00 0.07 0.09 -0.04 4.32 4.43 1dg3A1 THR 478 HG23 0.00 -0.04 -0.04 -0.04 1.22 1.10 1dg3A1 ASP 479 H -0.01 0.44 -0.08 -0.55 8.40 8.20 1dg3A1 ASP 479 HA 0.04 -0.01 0.56 -0.75 4.63 4.46 1dg3A1 ASP 479 HB2 0.08 0.21 0.33 -0.04 2.71 3.29 1dg3A1 ASP 479 HB3 0.01 0.09 0.34 -0.04 2.70 3.10 1dg3A1 GLN 480 H 0.02 0.21 0.27 -0.55 8.47 8.43 1dg3A1 GLN 480 HA -0.00 0.20 0.44 -0.75 4.36 4.25 1dg3A1 GLN 480 HB2 0.01 -0.06 0.13 -0.04 2.15 2.19 1dg3A1 GLN 480 HB3 0.00 -0.01 0.17 -0.04 2.02 2.14 1dg3A1 GLN 480 HG2 -0.00 0.00 0.04 -0.04 2.40 2.40 1dg3A1 GLN 480 HG3 0.00 0.26 0.09 -0.04 2.39 2.69 1dg3A1 GLN 480 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1dg3A1 GLN 480 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 1dg3A1 THR 481 H 0.02 -0.06 -0.42 -0.55 8.28 7.28 1dg3A1 THR 481 HA 0.02 0.22 0.71 -0.75 4.39 4.58 1dg3A1 THR 481 HB 0.03 0.06 0.14 -0.04 4.32 4.50 1dg3A1 THR 481 HG23 0.03 0.00 -0.01 -0.04 1.22 1.21 1dg3A1 LEU 482 H 0.01 0.40 -0.17 -0.55 8.37 8.07 1dg3A1 LEU 482 HA 0.01 0.11 0.96 -0.75 4.35 4.68 1dg3A1 LEU 482 HB2 -0.03 0.21 0.10 -0.04 1.64 1.88 1dg3A1 LEU 482 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 1dg3A1 LEU 482 HG 0.04 -0.14 -0.05 -0.04 1.64 1.45 1dg3A1 LEU 482 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1dg3A1 LEU 482 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1dg3A1 THR 483 H 0.00 0.07 0.17 -0.55 8.28 7.97 1dg3A1 THR 483 HA -0.00 0.21 0.48 -0.75 4.39 4.32 1dg3A1 THR 483 HB -0.00 0.00 0.18 -0.04 4.32 4.46 1dg3A1 THR 483 HG23 0.00 0.05 0.08 -0.04 1.22 1.32 1dg3A1 GLU 484 H -0.01 0.20 0.19 -0.55 8.60 8.44 1dg3A1 GLU 484 HA -0.02 0.18 0.43 -0.75 4.29 4.12 1dg3A1 GLU 484 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 1dg3A1 GLU 484 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 1dg3A1 GLU 484 HG2 -0.01 -0.03 -0.21 -0.04 2.34 2.04 1dg3A1 GLU 484 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1dg3A1 LYS 485 H -0.01 0.09 -0.11 -0.55 8.42 7.83 1dg3A1 LYS 485 HA -0.01 0.13 0.44 -0.75 4.32 4.13 1dg3A1 LYS 485 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 1dg3A1 LYS 485 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 1dg3A1 LYS 485 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 1dg3A1 LYS 485 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1dg3A1 LYS 485 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1dg3A1 LYS 485 HD3 -0.00 -0.08 0.06 -0.04 1.68 1.61 1dg3A1 LYS 485 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.95 1dg3A1 LYS 485 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1dg3A1 GLU 486 H -0.01 0.06 -0.24 -0.55 8.60 7.86 1dg3A1 GLU 486 HA 0.00 0.07 0.40 -0.75 4.29 4.01 1dg3A1 GLU 486 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 1dg3A1 GLU 486 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 1dg3A1 GLU 486 HG2 0.01 0.05 0.05 -0.04 2.34 2.42 1dg3A1 GLU 486 HG3 0.00 -0.10 0.09 -0.04 2.34 2.29 1dg3A1 LYS 487 H -0.03 0.47 -0.28 -0.55 8.42 8.02 1dg3A1 LYS 487 HA -0.10 0.01 0.40 -0.75 4.32 3.88 1dg3A1 LYS 487 HB2 -0.05 0.11 0.11 -0.04 1.87 2.00 1dg3A1 LYS 487 HB3 -0.09 -0.02 -0.04 -0.04 1.79 1.60 1dg3A1 LYS 487 HG2 -0.13 -0.04 -0.07 -0.04 1.46 1.18 1dg3A1 LYS 487 HG3 -0.06 0.11 -0.09 -0.04 1.46 1.38 1dg3A1 LYS 487 HD2 -0.05 -0.07 -0.08 -0.04 1.69 1.45 1dg3A1 LYS 487 HD3 -0.07 -0.05 -0.08 -0.04 1.68 1.43 1dg3A1 LYS 487 HE2 -0.07 0.16 0.02 -0.04 2.99 3.06 1dg3A1 LYS 487 HE3 -0.04 0.11 -0.09 -0.04 2.99 2.93 1dg3A1 GLU 488 H -0.03 0.49 -0.16 -0.55 8.60 8.36 1dg3A1 GLU 488 HA -0.02 0.01 0.40 -0.75 4.29 3.92 1dg3A1 GLU 488 HB2 -0.02 0.06 0.16 -0.04 2.09 2.25 1dg3A1 GLU 488 HB3 -0.01 0.15 0.22 -0.04 1.99 2.30 1dg3A1 GLU 488 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.11 1dg3A1 GLU 488 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1dg3A1 ILE 489 H -0.01 0.51 -0.24 -0.55 8.25 7.96 1dg3A1 ILE 489 HA 0.00 0.02 0.44 -0.75 4.18 3.89 1dg3A1 ILE 489 HB 0.01 0.12 0.17 -0.04 1.89 2.15 1dg3A1 ILE 489 HG12 -0.00 0.42 0.08 -0.04 1.49 1.94 1dg3A1 ILE 489 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.09 1dg3A1 ILE 489 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 1dg3A1 ILE 489 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1dg3A1 GLU 490 H -0.01 0.61 -0.04 -0.55 8.60 8.62 1dg3A1 GLU 490 HA 0.04 -0.02 0.43 -0.75 4.29 3.99 1dg3A1 GLU 490 HB2 -0.05 0.14 0.24 -0.04 2.09 2.37 1dg3A1 GLU 490 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 1dg3A1 GLU 490 HG2 0.10 0.00 0.03 -0.04 2.34 2.43 1dg3A1 GLU 490 HG3 0.14 -0.02 0.00 -0.04 2.34 2.42 1dg3A1 VAL 491 H -0.03 0.72 -0.08 -0.55 8.24 8.30 1dg3A1 VAL 491 HA -0.00 -0.00 0.39 -0.75 4.13 3.76 1dg3A1 VAL 491 HB -0.02 0.13 0.13 -0.04 2.12 2.32 1dg3A1 VAL 491 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1dg3A1 VAL 491 HG23 -0.05 0.07 0.04 -0.04 0.95 0.97 1dg3A1 GLU 492 H -0.00 0.45 -0.24 -0.55 8.60 8.27 1dg3A1 GLU 492 HA 0.00 0.01 0.45 -0.75 4.29 4.00 1dg3A1 GLU 492 HB2 -0.00 0.13 0.17 -0.04 2.09 2.35 1dg3A1 GLU 492 HB3 0.01 0.09 0.15 -0.04 1.99 2.19 1dg3A1 GLU 492 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.21 1dg3A1 GLU 492 HG3 0.00 -0.03 0.06 -0.04 2.34 2.34 1dg3A1 ARG 493 H 0.02 0.66 -0.03 -0.55 8.46 8.56 1dg3A1 ARG 493 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1dg3A1 ARG 493 HB2 0.03 0.06 0.14 -0.04 1.90 2.09 1dg3A1 ARG 493 HB3 0.04 0.09 0.21 -0.04 1.80 2.11 1dg3A1 ARG 493 HG2 0.03 -0.05 -0.16 -0.04 1.67 1.45 1dg3A1 ARG 493 HG3 0.03 -0.02 0.04 -0.04 1.67 1.67 1dg3A1 ARG 493 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1dg3A1 ARG 493 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 1dg3A1 VAL 494 H 0.04 0.66 -0.04 -0.55 8.24 8.34 1dg3A1 VAL 494 HA 0.04 -0.03 0.38 -0.75 4.13 3.77 1dg3A1 VAL 494 HB 0.03 0.17 0.12 -0.04 2.12 2.40 1dg3A1 VAL 494 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1dg3A1 VAL 494 HG23 0.09 0.04 0.05 -0.04 0.95 1.09 1dg3A1 LYS 495 H 0.02 0.39 -0.44 -0.55 8.42 7.83 1dg3A1 LYS 495 HA 0.01 0.00 0.47 -0.75 4.32 4.04 1dg3A1 LYS 495 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1dg3A1 LYS 495 HB3 0.01 0.19 0.24 -0.04 1.79 2.19 1dg3A1 LYS 495 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 1dg3A1 LYS 495 HG3 0.00 -0.04 0.06 -0.04 1.46 1.43 1dg3A1 LYS 495 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.65 1dg3A1 LYS 495 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1dg3A1 LYS 495 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1dg3A1 LYS 495 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1dg3A1 ALA 496 H 0.01 0.64 0.02 -0.55 8.40 8.53 1dg3A1 ALA 496 HA 0.01 0.00 0.50 -0.75 4.34 4.10 1dg3A1 ALA 496 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1dg3A1 GLU 497 H 0.02 0.79 0.02 -0.55 8.60 8.88 1dg3A1 GLU 497 HA 0.02 -0.00 0.42 -0.75 4.29 3.97 1dg3A1 GLU 497 HB2 0.03 0.03 0.08 -0.04 2.09 2.18 1dg3A1 GLU 497 HB3 0.02 0.11 0.14 -0.04 1.99 2.22 1dg3A1 GLU 497 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 1dg3A1 GLU 497 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1dg3A1 SER 498 H 0.02 0.53 -0.30 -0.55 8.46 8.16 1dg3A1 SER 498 HA 0.01 -0.00 0.48 -0.75 4.49 4.23 1dg3A1 SER 498 HB2 0.01 0.06 0.14 -0.04 3.95 4.11 1dg3A1 SER 498 HB3 0.01 0.16 0.18 -0.04 3.93 4.24 1dg3A1 ALA 499 H 0.01 0.48 -0.13 -0.55 8.40 8.22 1dg3A1 ALA 499 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1dg3A1 ALA 499 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1dg3A1 GLN 500 H 0.02 0.51 -0.24 -0.55 8.47 8.21 1dg3A1 GLN 500 HA 0.02 0.02 0.45 -0.75 4.36 4.09 1dg3A1 GLN 500 HB2 0.02 0.20 0.18 -0.04 2.15 2.51 1dg3A1 GLN 500 HB3 0.02 -0.07 0.04 -0.04 2.02 1.96 1dg3A1 GLN 500 HG2 0.01 0.44 0.10 -0.04 2.40 2.91 1dg3A1 GLN 500 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 1dg3A1 GLN 500 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1dg3A1 GLN 500 HE22 0.01 0.06 -0.00 -0.04 7.69 7.71 1dg3A1 ALA 501 H 0.02 0.47 -0.15 -0.55 8.40 8.19 1dg3A1 ALA 501 HA 0.04 -0.02 0.42 -0.75 4.34 4.03 1dg3A1 ALA 501 HB3 0.03 0.05 0.14 -0.04 1.41 1.60 1dg3A1 SER 502 H 0.02 0.61 -0.03 -0.55 8.46 8.51 1dg3A1 SER 502 HA 0.02 -0.03 0.38 -0.75 4.49 4.11 1dg3A1 SER 502 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 1dg3A1 SER 502 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1dg3A1 ALA 503 H 0.02 0.39 -0.56 -0.55 8.40 7.71 1dg3A1 ALA 503 HA 0.03 -0.01 0.44 -0.75 4.34 4.04 1dg3A1 ALA 503 HB3 0.02 0.08 0.17 -0.04 1.41 1.64 1dg3A1 LYS 504 H 0.04 0.60 0.07 -0.55 8.42 8.57 1dg3A1 LYS 504 HA 0.09 -0.01 0.45 -0.75 4.32 4.10 1dg3A1 LYS 504 HB2 0.04 0.15 0.25 -0.04 1.87 2.27 1dg3A1 LYS 504 HB3 0.04 -0.08 0.02 -0.04 1.79 1.73 1dg3A1 LYS 504 HG2 0.06 -0.05 0.07 -0.04 1.46 1.50 1dg3A1 LYS 504 HG3 0.04 0.12 0.07 -0.04 1.46 1.64 1dg3A1 LYS 504 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 1dg3A1 LYS 504 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1dg3A1 LYS 504 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1dg3A1 LYS 504 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1dg3A1 MET 505 H 0.04 0.60 -0.03 -0.55 8.47 8.53 1dg3A1 MET 505 HA 0.03 -0.06 0.35 -0.75 4.52 4.09 1dg3A1 MET 505 HB2 0.03 0.14 0.08 -0.04 2.15 2.35 1dg3A1 MET 505 HB3 0.03 -0.04 0.00 -0.04 2.03 1.98 1dg3A1 MET 505 HG2 0.04 -0.12 -0.04 -0.04 2.63 2.48 1dg3A1 MET 505 HG3 0.04 0.18 0.02 -0.04 2.56 2.76 1dg3A1 MET 505 HE3 0.02 0.01 -0.21 -0.04 2.10 1.88 1dg3A1 LEU 506 H 0.04 0.51 -0.36 -0.55 8.37 8.01 1dg3A1 LEU 506 HA 0.03 -0.00 0.47 -0.75 4.35 4.10 1dg3A1 LEU 506 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1dg3A1 LEU 506 HB3 0.05 0.19 0.22 -0.04 1.64 2.05 1dg3A1 LEU 506 HG 0.04 -0.04 -0.13 -0.04 1.64 1.47 1dg3A1 LEU 506 HD13 0.02 -0.02 0.08 -0.04 0.93 0.96 1dg3A1 LEU 506 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1dg3A1 HIS 507 H 0.14 0.55 0.01 -0.55 8.41 8.56 1dg3A1 HIS 507 HA 0.01 0.01 0.48 -0.75 4.63 4.37 1dg3A1 HIS 507 HB2 0.01 0.04 0.17 -0.04 3.26 3.44 1dg3A1 HIS 507 HB3 0.01 0.14 0.30 -0.04 3.20 3.60 1dg3A1 HIS 507 HD2 0.00 -0.09 0.04 -0.04 6.97 6.88 1dg3A1 HIS 507 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1dg3A1 GLU 508 H -0.02 0.71 0.08 -0.55 8.60 8.83 1dg3A1 GLU 508 HA -0.22 -0.05 0.41 -0.75 4.29 3.68 1dg3A1 GLU 508 HB2 -0.02 0.11 0.11 -0.04 2.09 2.24 1dg3A1 GLU 508 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 1dg3A1 GLU 508 HG2 -0.14 -0.05 0.07 -0.04 2.34 2.18 1dg3A1 GLU 508 HG3 -0.10 0.09 0.06 -0.04 2.34 2.35 1dg3A1 MET 509 H 0.02 0.46 -0.56 -0.55 8.47 7.84 1dg3A1 MET 509 HA 0.00 -0.02 0.55 -0.75 4.52 4.30 1dg3A1 MET 509 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 1dg3A1 MET 509 HB3 0.03 0.22 0.23 -0.04 2.03 2.46 1dg3A1 MET 509 HG2 0.01 -0.00 0.03 -0.04 2.63 2.62 1dg3A1 MET 509 HG3 0.02 -0.02 -0.11 -0.04 2.56 2.40 1dg3A1 MET 509 HE3 0.01 0.00 0.02 -0.04 2.10 2.10 1dg3A1 GLN 510 H 0.05 0.56 0.07 -0.55 8.47 8.61 1dg3A1 GLN 510 HA 0.03 0.02 0.53 -0.75 4.36 4.18 1dg3A1 GLN 510 HB2 0.14 0.08 0.22 -0.04 2.15 2.55 1dg3A1 GLN 510 HB3 0.06 -0.07 0.10 -0.04 2.02 2.07 1dg3A1 GLN 510 HG2 0.04 -0.07 0.07 -0.04 2.40 2.40 1dg3A1 GLN 510 HG3 0.06 0.47 0.22 -0.04 2.39 3.10 1dg3A1 GLN 510 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1dg3A1 GLN 510 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1dg3A1 ARG 511 H 0.02 0.70 -0.01 -0.55 8.46 8.62 1dg3A1 ARG 511 HA 0.03 0.03 0.42 -0.75 4.34 4.06 1dg3A1 ARG 511 HB2 -0.14 0.02 0.06 -0.04 1.90 1.81 1dg3A1 ARG 511 HB3 -0.12 0.10 0.17 -0.04 1.80 1.91 1dg3A1 ARG 511 HG2 -0.10 -0.00 0.00 -0.04 1.67 1.53 1dg3A1 ARG 511 HG3 -0.04 -0.04 -0.18 -0.04 1.67 1.36 1dg3A1 ARG 511 HD2 0.01 -0.06 0.15 -0.04 3.22 3.27 1dg3A1 ARG 511 HD3 0.02 0.04 0.04 -0.04 3.22 3.27 1dg3A1 LYS 512 H -0.01 0.55 -0.20 -0.55 8.42 8.20 1dg3A1 LYS 512 HA -0.01 -0.05 0.47 -0.75 4.32 3.97 1dg3A1 LYS 512 HB2 -0.00 -0.11 0.14 -0.04 1.87 1.85 1dg3A1 LYS 512 HB3 -0.01 0.24 0.25 -0.04 1.79 2.24 1dg3A1 LYS 512 HG2 0.00 0.28 0.13 -0.04 1.46 1.83 1dg3A1 LYS 512 HG3 0.00 -0.08 -0.40 -0.04 1.46 0.95 1dg3A1 LYS 512 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 1dg3A1 LYS 512 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1dg3A1 LYS 512 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1dg3A1 LYS 512 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1dg3A1 ASN 513 H 0.01 0.50 -0.17 -0.55 8.53 8.32 1dg3A1 ASN 513 HA 0.00 -0.00 0.47 -0.75 4.76 4.48 1dg3A1 ASN 513 HB2 0.01 0.17 0.23 -0.04 2.88 3.26 1dg3A1 ASN 513 HB3 0.01 -0.04 0.05 -0.04 2.79 2.76 1dg3A1 ASN 513 HD21 0.01 -0.01 0.03 -0.04 7.03 7.01 1dg3A1 ASN 513 HD22 0.00 -0.02 0.04 -0.04 7.74 7.73 1dg3A1 GLU 514 H 0.01 0.44 -0.31 -0.55 8.60 8.19 1dg3A1 GLU 514 HA 0.01 0.05 0.53 -0.75 4.29 4.13 1dg3A1 GLU 514 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 1dg3A1 GLU 514 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1dg3A1 GLU 514 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1dg3A1 GLU 514 HG3 0.03 0.52 0.12 -0.04 2.34 2.96 1dg3A1 GLN 515 H 0.00 0.49 -0.04 -0.55 8.47 8.38 1dg3A1 GLN 515 HA 0.01 0.03 0.49 -0.75 4.36 4.13 1dg3A1 GLN 515 HB2 -0.00 0.13 0.22 -0.04 2.15 2.46 1dg3A1 GLN 515 HB3 0.00 -0.09 0.02 -0.04 2.02 1.92 1dg3A1 GLN 515 HG2 0.00 -0.03 0.05 -0.04 2.40 2.39 1dg3A1 GLN 515 HG3 -0.00 0.20 0.08 -0.04 2.39 2.63 1dg3A1 GLN 515 HE21 -0.01 -0.17 0.04 -0.04 6.97 6.79 1dg3A1 GLN 515 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 1dg3A1 MET 516 H 0.00 0.50 -0.22 -0.55 8.47 8.21 1dg3A1 MET 516 HA -0.00 0.02 0.51 -0.75 4.52 4.29 1dg3A1 MET 516 HB2 -0.00 0.13 0.16 -0.04 2.15 2.40 1dg3A1 MET 516 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.97 1dg3A1 MET 516 HG2 -0.00 0.28 0.08 -0.04 2.63 2.95 1dg3A1 MET 516 HG3 -0.00 -0.01 0.00 -0.04 2.56 2.51 1dg3A1 MET 516 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1dg3A1 MET 517 H 0.00 0.50 -0.08 -0.55 8.47 8.35 1dg3A1 MET 517 HA -0.00 0.03 0.46 -0.75 4.52 4.25 1dg3A1 MET 517 HB2 0.00 0.10 0.20 -0.04 2.15 2.41 1dg3A1 MET 517 HB3 -0.00 -0.04 0.06 -0.04 2.03 2.01 1dg3A1 MET 517 HG2 -0.00 0.18 0.15 -0.04 2.63 2.91 1dg3A1 MET 517 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.55 1dg3A1 MET 517 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 1dg3A1 GLU 518 H 0.01 0.41 -0.39 -0.55 8.60 8.08 1dg3A1 GLU 518 HA 0.02 0.04 0.46 -0.75 4.29 4.06 1dg3A1 GLU 518 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 1dg3A1 GLU 518 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 1dg3A1 GLU 518 HG2 0.02 -0.06 -0.16 -0.04 2.34 2.11 1dg3A1 GLU 518 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1dg3A1 GLN 519 H 0.02 0.58 -0.01 -0.55 8.47 8.50 1dg3A1 GLN 519 HA 0.04 -0.00 0.42 -0.75 4.36 4.07 1dg3A1 GLN 519 HB2 0.02 0.03 0.17 -0.04 2.15 2.33 1dg3A1 GLN 519 HB3 0.01 0.10 0.16 -0.04 2.02 2.24 1dg3A1 GLN 519 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 1dg3A1 GLN 519 HG3 0.05 -0.00 -0.11 -0.04 2.39 2.28 1dg3A1 GLN 519 HE21 0.09 0.02 0.01 -0.04 6.97 7.05 1dg3A1 GLN 519 HE22 0.13 -0.03 0.05 -0.04 7.69 7.80 1dg3A1 LYS 520 H 0.02 0.48 -0.37 -0.55 8.42 8.00 1dg3A1 LYS 520 HA 0.05 0.00 0.42 -0.75 4.32 4.04 1dg3A1 LYS 520 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 1dg3A1 LYS 520 HB3 0.01 0.17 0.14 -0.04 1.79 2.07 1dg3A1 LYS 520 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.27 1dg3A1 LYS 520 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1dg3A1 LYS 520 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1dg3A1 LYS 520 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1dg3A1 LYS 520 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1dg3A1 LYS 520 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1dg3A1 GLU 521 H 0.04 0.45 -0.19 -0.55 8.60 8.35 1dg3A1 GLU 521 HA 0.08 0.01 0.48 -0.75 4.29 4.11 1dg3A1 GLU 521 HB2 0.03 0.18 0.26 -0.04 2.09 2.52 1dg3A1 GLU 521 HB3 0.05 0.00 0.03 -0.04 1.99 2.03 1dg3A1 GLU 521 HG2 0.00 0.01 0.05 -0.04 2.34 2.37 1dg3A1 GLU 521 HG3 0.03 -0.02 0.02 -0.04 2.34 2.34 1dg3A1 ARG 522 H 0.06 0.55 -0.05 -0.55 8.46 8.47 1dg3A1 ARG 522 HA 0.06 0.02 0.44 -0.75 4.34 4.10 1dg3A1 ARG 522 HB2 0.05 0.08 0.19 -0.04 1.90 2.18 1dg3A1 ARG 522 HB3 0.04 -0.03 0.00 -0.04 1.80 1.78 1dg3A1 ARG 522 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 1dg3A1 ARG 522 HG3 0.04 0.09 0.01 -0.04 1.67 1.77 1dg3A1 ARG 522 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1dg3A1 ARG 522 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1dg3A1 SER 523 H 0.10 0.68 -0.10 -0.55 8.46 8.58 1dg3A1 SER 523 HA 0.07 0.01 0.43 -0.75 4.49 4.24 1dg3A1 SER 523 HB2 0.14 0.11 0.17 -0.04 3.95 4.32 1dg3A1 SER 523 HB3 0.18 -0.05 0.01 -0.04 3.93 4.04 1dg3A1 TYR 524 H 0.22 0.54 -0.12 -0.55 8.29 8.38 1dg3A1 TYR 524 HA 0.08 -0.02 0.43 -0.75 4.56 4.30 1dg3A1 TYR 524 HB2 0.02 0.02 0.16 -0.04 3.06 3.23 1dg3A1 TYR 524 HB3 0.03 0.14 0.22 -0.04 2.98 3.33 1dg3A1 TYR 524 HD2 0.00 0.02 -0.02 -0.04 7.15 7.12 1dg3A1 TYR 524 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.78 1dg3A1 GLN 525 H 0.13 0.59 -0.20 -0.55 8.47 8.45 1dg3A1 GLN 525 HA -0.15 0.01 0.55 -0.75 4.36 4.01 1dg3A1 GLN 525 HB2 0.05 0.12 0.17 -0.04 2.15 2.45 1dg3A1 GLN 525 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 1dg3A1 GLN 525 HG2 0.08 -0.05 0.03 -0.04 2.40 2.42 1dg3A1 GLN 525 HG3 0.21 0.09 0.05 -0.04 2.39 2.69 1dg3A1 GLN 525 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 1dg3A1 GLN 525 HE22 0.11 -0.00 -0.01 -0.04 7.69 7.75 1dg3A1 GLU 526 H 0.01 0.55 -0.13 -0.55 8.60 8.47 1dg3A1 GLU 526 HA -0.04 0.01 0.48 -0.75 4.29 3.98 1dg3A1 GLU 526 HB2 -0.03 0.05 0.12 -0.04 2.09 2.20 1dg3A1 GLU 526 HB3 -0.09 0.09 0.17 -0.04 1.99 2.12 1dg3A1 GLU 526 HG2 -0.08 -0.01 -0.00 -0.04 2.34 2.21 1dg3A1 GLU 526 HG3 -0.14 -0.02 -0.12 -0.04 2.34 2.02 1dg3A1 HIS 527 H 0.01 0.55 -0.08 -0.55 8.41 8.35 1dg3A1 HIS 527 HA -0.04 0.03 0.45 -0.75 4.63 4.31 1dg3A1 HIS 527 HB2 -0.13 0.15 0.17 -0.04 3.26 3.42 1dg3A1 HIS 527 HB3 -0.11 -0.05 -0.02 -0.04 3.20 2.98 1dg3A1 HIS 527 HD2 -0.01 0.11 -0.08 -0.04 6.97 6.95 1dg3A1 HIS 527 HE1 -0.11 -0.02 -0.07 -0.04 7.75 7.51 1dg3A1 LEU 528 H -0.13 0.41 -0.18 -0.55 8.37 7.92 1dg3A1 LEU 528 HA -0.11 0.00 0.46 -0.75 4.35 3.95 1dg3A1 LEU 528 HB2 -0.20 0.12 0.17 -0.04 1.64 1.68 1dg3A1 LEU 528 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.46 1dg3A1 LEU 528 HG -0.49 0.11 0.10 -0.04 1.64 1.32 1dg3A1 LEU 528 HD13 -0.45 -0.01 -0.00 -0.04 0.93 0.43 1dg3A1 LEU 528 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.67 1dg3A1 LYS 529 H -0.06 0.51 -0.19 -0.55 8.42 8.12 1dg3A1 LYS 529 HA -0.03 0.01 0.44 -0.75 4.32 3.98 1dg3A1 LYS 529 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 1dg3A1 LYS 529 HB3 -0.03 0.11 0.22 -0.04 1.79 2.04 1dg3A1 LYS 529 HG2 -0.02 -0.00 -0.30 -0.04 1.46 1.11 1dg3A1 LYS 529 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1dg3A1 LYS 529 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1dg3A1 LYS 529 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 1dg3A1 LYS 529 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dg3A1 LYS 529 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1dg3A1 GLN 530 H -0.03 0.54 -0.07 -0.55 8.47 8.37 1dg3A1 GLN 530 HA -0.00 0.06 0.57 -0.75 4.36 4.23 1dg3A1 GLN 530 HB2 -0.00 0.08 0.13 -0.04 2.15 2.32 1dg3A1 GLN 530 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1dg3A1 GLN 530 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1dg3A1 GLN 530 HG3 -0.04 0.09 0.08 -0.04 2.39 2.49 1dg3A1 GLN 530 HE21 -0.04 0.24 0.12 -0.04 6.97 7.25 1dg3A1 GLN 530 HE22 -0.06 -0.02 0.03 -0.04 7.69 7.60 1dg3A1 LEU 531 H -0.00 0.49 -0.17 -0.55 8.37 8.15 1dg3A1 LEU 531 HA 0.05 0.03 0.47 -0.75 4.35 4.15 1dg3A1 LEU 531 HB2 0.01 0.02 0.12 -0.04 1.64 1.74 1dg3A1 LEU 531 HB3 -0.06 0.08 0.20 -0.04 1.64 1.82 1dg3A1 LEU 531 HG -0.06 -0.01 -0.25 -0.04 1.64 1.29 1dg3A1 LEU 531 HD13 0.14 -0.02 0.03 -0.04 0.93 1.03 1dg3A1 LEU 531 HD23 -0.54 -0.01 -0.02 -0.04 0.89 0.27 1dg3A1 THR 532 H -0.02 0.73 -0.03 -0.55 8.28 8.41 1dg3A1 THR 532 HA 0.00 -0.03 0.40 -0.75 4.39 4.01 1dg3A1 THR 532 HB -0.01 0.13 0.17 -0.04 4.32 4.56 1dg3A1 THR 532 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1dg3A1 GLU 533 H 0.00 0.43 -0.30 -0.55 8.60 8.19 1dg3A1 GLU 533 HA 0.01 0.01 0.47 -0.75 4.29 4.02 1dg3A1 GLU 533 HB2 0.00 0.15 0.20 -0.04 2.09 2.40 1dg3A1 GLU 533 HB3 0.00 -0.03 0.00 -0.04 1.99 1.93 1dg3A1 GLU 533 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 1dg3A1 GLU 533 HG3 -0.00 0.08 0.10 -0.04 2.34 2.48 1dg3A1 LYS 534 H 0.02 0.50 -0.11 -0.55 8.42 8.28 1dg3A1 LYS 534 HA 0.02 0.04 0.47 -0.75 4.32 4.10 1dg3A1 LYS 534 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 1dg3A1 LYS 534 HB3 0.05 0.06 0.22 -0.04 1.79 2.07 1dg3A1 LYS 534 HG2 0.04 -0.10 -0.15 -0.04 1.46 1.21 1dg3A1 LYS 534 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 1dg3A1 LYS 534 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1dg3A1 LYS 534 HD3 0.06 -0.13 -0.00 -0.04 1.68 1.57 1dg3A1 LYS 534 HE2 -0.05 -0.08 -0.11 -0.04 2.99 2.71 1dg3A1 LYS 534 HE3 0.04 -0.21 -0.01 -0.04 2.99 2.76 1dg3A1 MET 535 H 0.04 0.66 -0.07 -0.55 8.47 8.55 1dg3A1 MET 535 HA 0.05 -0.01 0.49 -0.75 4.52 4.30 1dg3A1 MET 535 HB2 0.04 0.13 0.14 -0.04 2.15 2.42 1dg3A1 MET 535 HB3 0.05 -0.05 0.05 -0.04 2.03 2.04 1dg3A1 MET 535 HG2 0.11 -0.07 0.03 -0.04 2.63 2.65 1dg3A1 MET 535 HG3 0.08 0.19 0.04 -0.04 2.56 2.84 1dg3A1 MET 535 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.18 1dg3A1 GLU 536 H 0.02 0.49 -0.24 -0.55 8.60 8.32 1dg3A1 GLU 536 HA 0.02 -0.00 0.50 -0.75 4.29 4.05 1dg3A1 GLU 536 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1dg3A1 GLU 536 HB3 0.01 0.19 0.25 -0.04 1.99 2.40 1dg3A1 GLU 536 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1dg3A1 GLU 536 HG3 0.01 0.00 -0.16 -0.04 2.34 2.15 1dg3A1 ASN 537 H 0.01 0.58 -0.02 -0.55 8.53 8.56 1dg3A1 ASN 537 HA 0.01 -0.01 0.46 -0.75 4.76 4.46 1dg3A1 ASN 537 HB2 0.01 0.13 0.22 -0.04 2.88 3.19 1dg3A1 ASN 537 HB3 0.00 -0.01 0.06 -0.04 2.79 2.81 1dg3A1 ASN 537 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.93 1dg3A1 ASN 537 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1dg3A1 ASP 538 H 0.02 0.56 -0.18 -0.55 8.40 8.26 1dg3A1 ASP 538 HA 0.01 0.05 0.50 -0.75 4.63 4.44 1dg3A1 ASP 538 HB2 0.03 0.07 0.21 -0.04 2.71 2.98 1dg3A1 ASP 538 HB3 0.03 -0.10 0.06 -0.04 2.70 2.66 1dg3A1 ARG 539 H 0.02 0.62 -0.11 -0.55 8.46 8.43 1dg3A1 ARG 539 HA 0.02 -0.02 0.47 -0.75 4.34 4.05 1dg3A1 ARG 539 HB2 0.02 0.06 0.20 -0.04 1.90 2.13 1dg3A1 ARG 539 HB3 0.02 0.12 0.23 -0.04 1.80 2.13 1dg3A1 ARG 539 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.52 1dg3A1 ARG 539 HG3 0.02 -0.03 0.08 -0.04 1.67 1.69 1dg3A1 ARG 539 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 1dg3A1 ARG 539 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1dg3A1 VAL 540 H 0.01 0.59 -0.08 -0.55 8.24 8.21 1dg3A1 VAL 540 HA 0.01 -0.00 0.45 -0.75 4.13 3.83 1dg3A1 VAL 540 HB 0.01 0.15 0.19 -0.04 2.12 2.42 1dg3A1 VAL 540 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1dg3A1 VAL 540 HG23 0.01 0.03 0.07 -0.04 0.95 1.01 1dg3A1 GLN 541 H 0.01 0.54 -0.13 -0.55 8.47 8.34 1dg3A1 GLN 541 HA 0.01 0.02 0.46 -0.75 4.36 4.09 1dg3A1 GLN 541 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 1dg3A1 GLN 541 HB3 0.00 0.09 0.23 -0.04 2.02 2.31 1dg3A1 GLN 541 HG2 -0.01 0.17 -0.10 -0.04 2.40 2.42 1dg3A1 GLN 541 HG3 0.00 -0.12 -0.26 -0.04 2.39 1.97 1dg3A1 GLN 541 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1dg3A1 GLN 541 HE22 0.00 -0.12 -0.09 -0.04 7.69 7.44 1dg3A1 LEU 542 H 0.01 0.60 -0.09 -0.55 8.37 8.34 1dg3A1 LEU 542 HA 0.02 -0.02 0.49 -0.75 4.35 4.09 1dg3A1 LEU 542 HB2 0.02 0.01 0.16 -0.04 1.64 1.78 1dg3A1 LEU 542 HB3 0.02 0.15 0.20 -0.04 1.64 1.96 1dg3A1 LEU 542 HG 0.02 0.00 -0.15 -0.04 1.64 1.47 1dg3A1 LEU 542 HD13 0.02 -0.03 0.07 -0.04 0.93 0.96 1dg3A1 LEU 542 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1dg3A1 LEU 543 H 0.01 0.55 -0.12 -0.55 8.37 8.26 1dg3A1 LEU 543 HA 0.01 0.00 0.43 -0.75 4.35 4.04 1dg3A1 LEU 543 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 1dg3A1 LEU 543 HB3 0.01 0.13 0.19 -0.04 1.64 1.93 1dg3A1 LEU 543 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 1dg3A1 LEU 543 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1dg3A1 LEU 543 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1dg3A1 LYS 544 H 0.01 0.52 -0.15 -0.55 8.42 8.25 1dg3A1 LYS 544 HA 0.01 -0.01 0.45 -0.75 4.32 4.01 1dg3A1 LYS 544 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1dg3A1 LYS 544 HB3 0.01 0.17 0.20 -0.04 1.79 2.13 1dg3A1 LYS 544 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 1dg3A1 LYS 544 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1dg3A1 LYS 544 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1dg3A1 LYS 544 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1dg3A1 LYS 544 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1dg3A1 LYS 544 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1dg3A1 GLU 545 H 0.02 0.47 -0.15 -0.55 8.60 8.39 1dg3A1 GLU 545 HA 0.02 0.05 0.47 -0.75 4.29 4.08 1dg3A1 GLU 545 HB2 0.02 0.11 0.28 -0.04 2.09 2.46 1dg3A1 GLU 545 HB3 0.03 -0.03 0.06 -0.04 1.99 2.02 1dg3A1 GLU 545 HG2 0.03 0.06 0.08 -0.04 2.34 2.47 1dg3A1 GLU 545 HG3 0.02 0.07 0.09 -0.04 2.34 2.48 1dg3A1 GLN 546 H 0.02 0.62 -0.05 -0.55 8.47 8.51 1dg3A1 GLN 546 HA 0.02 0.00 0.46 -0.75 4.36 4.09 1dg3A1 GLN 546 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 1dg3A1 GLN 546 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1dg3A1 GLN 546 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 1dg3A1 GLN 546 HG3 0.02 0.27 0.10 -0.04 2.39 2.74 1dg3A1 GLN 546 HE21 0.01 0.03 -0.16 -0.04 6.97 6.81 1dg3A1 GLN 546 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.57 1dg3A1 GLU 547 H 0.01 0.65 -0.11 -0.55 8.60 8.61 1dg3A1 GLU 547 HA 0.01 -0.02 0.47 -0.75 4.29 3.99 1dg3A1 GLU 547 HB2 0.01 0.15 0.19 -0.04 2.09 2.40 1dg3A1 GLU 547 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 1dg3A1 GLU 547 HG2 0.01 0.11 0.09 -0.04 2.34 2.50 1dg3A1 GLU 547 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.26 1dg3A1 ARG 548 H 0.02 0.48 -0.22 -0.55 8.46 8.19 1dg3A1 ARG 548 HA 0.02 -0.02 0.45 -0.75 4.34 4.03 1dg3A1 ARG 548 HB2 0.02 0.01 0.16 -0.04 1.90 2.05 1dg3A1 ARG 548 HB3 0.02 0.23 0.25 -0.04 1.80 2.26 1dg3A1 ARG 548 HG2 0.03 -0.04 -0.15 -0.04 1.67 1.47 1dg3A1 ARG 548 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 1dg3A1 ARG 548 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 1dg3A1 ARG 548 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 1dg3A1 THR 549 H 0.02 0.49 -0.05 -0.55 8.28 8.20 1dg3A1 THR 549 HA 0.01 0.08 0.37 -0.75 4.39 4.10 1dg3A1 THR 549 HB 0.01 0.07 0.18 -0.04 4.32 4.55 1dg3A1 THR 549 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 1dg3A1 LEU 550 H 0.01 0.67 -0.12 -0.55 8.37 8.39 1dg3A1 LEU 550 HA 0.00 -0.04 0.41 -0.75 4.35 3.97 1dg3A1 LEU 550 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1dg3A1 LEU 550 HB3 0.01 0.13 0.21 -0.04 1.64 1.94 1dg3A1 LEU 550 HG 0.00 -0.03 -0.22 -0.04 1.64 1.35 1dg3A1 LEU 550 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1dg3A1 LEU 550 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1dg3A1 ALA 551 H 0.01 0.65 -0.10 -0.55 8.40 8.41 1dg3A1 ALA 551 HA 0.01 -0.05 0.47 -0.75 4.34 4.01 1dg3A1 ALA 551 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1dg3A1 LEU 552 H 0.01 0.56 -0.13 -0.55 8.37 8.27 1dg3A1 LEU 552 HA 0.01 -0.01 0.51 -0.75 4.35 4.11 1dg3A1 LEU 552 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1dg3A1 LEU 552 HB3 0.02 0.02 0.04 -0.04 1.64 1.67 1dg3A1 LEU 552 HG 0.02 0.10 0.10 -0.04 1.64 1.83 1dg3A1 LEU 552 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1dg3A1 LEU 552 HD23 0.03 -0.00 0.08 -0.04 0.89 0.96 1dg3A1 LYS 553 H 0.00 0.65 -0.01 -0.55 8.42 8.50 1dg3A1 LYS 553 HA -0.01 0.06 0.51 -0.75 4.32 4.12 1dg3A1 LYS 553 HB2 -0.01 0.09 0.16 -0.04 1.87 2.07 1dg3A1 LYS 553 HB3 -0.01 -0.10 0.04 -0.04 1.79 1.68 1dg3A1 LYS 553 HG2 -0.02 0.01 0.06 -0.04 1.46 1.46 1dg3A1 LYS 553 HG3 -0.01 0.18 0.05 -0.04 1.46 1.63 1dg3A1 LYS 553 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.51 1dg3A1 LYS 553 HD3 -0.02 -0.11 -0.03 -0.04 1.68 1.47 1dg3A1 LYS 553 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.93 1dg3A1 LYS 553 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.83 1dg3A1 LEU 554 H 0.00 0.64 -0.14 -0.55 8.37 8.32 1dg3A1 LEU 554 HA 0.00 -0.04 0.43 -0.75 4.35 3.98 1dg3A1 LEU 554 HB2 0.00 0.18 0.21 -0.04 1.64 2.00 1dg3A1 LEU 554 HB3 0.00 -0.08 -0.01 -0.04 1.64 1.52 1dg3A1 LEU 554 HG 0.00 0.12 0.06 -0.04 1.64 1.78 1dg3A1 LEU 554 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1dg3A1 LEU 554 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1dg3A1 GLN 555 H 0.00 0.57 -0.13 -0.55 8.47 8.36 1dg3A1 GLN 555 HA 0.00 -0.04 0.42 -0.75 4.36 3.98 1dg3A1 GLN 555 HB2 0.01 0.07 0.18 -0.04 2.15 2.37 1dg3A1 GLN 555 HB3 0.01 0.19 0.20 -0.04 2.02 2.37 1dg3A1 GLN 555 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.24 1dg3A1 GLN 555 HG3 0.00 -0.09 0.06 -0.04 2.39 2.32 1dg3A1 GLN 555 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1dg3A1 GLN 555 HE22 0.01 -0.06 0.02 -0.04 7.69 7.61 1dg3A1 GLU 556 H -0.00 0.56 -0.11 -0.55 8.60 8.50 1dg3A1 GLU 556 HA -0.01 0.01 0.43 -0.75 4.29 3.97 1dg3A1 GLU 556 HB2 -0.01 0.19 0.20 -0.04 2.09 2.43 1dg3A1 GLU 556 HB3 -0.02 -0.08 -0.07 -0.04 1.99 1.78 1dg3A1 GLU 556 HG2 -0.01 0.07 0.05 -0.04 2.34 2.41 1dg3A1 GLU 556 HG3 -0.03 0.14 -0.06 -0.04 2.34 2.36 1dg3A1 GLN 557 H -0.00 0.76 -0.07 -0.55 8.47 8.61 1dg3A1 GLN 557 HA -0.00 -0.05 0.41 -0.75 4.36 3.97 1dg3A1 GLN 557 HB2 -0.00 0.19 0.12 -0.04 2.15 2.41 1dg3A1 GLN 557 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 1dg3A1 GLN 557 HG2 0.00 -0.00 0.09 -0.04 2.40 2.45 1dg3A1 GLN 557 HG3 0.00 -0.03 -0.20 -0.04 2.39 2.12 1dg3A1 GLN 557 HE21 0.01 -0.07 -0.12 -0.04 6.97 6.75 1dg3A1 GLN 557 HE22 0.00 0.09 -0.06 -0.04 7.69 7.69 1dg3A1 GLU 558 H 0.01 0.74 -0.12 -0.55 8.60 8.69 1dg3A1 GLU 558 HA 0.01 -0.04 0.43 -0.75 4.29 3.94 1dg3A1 GLU 558 HB2 0.01 0.18 0.12 -0.04 2.09 2.36 1dg3A1 GLU 558 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 1dg3A1 GLU 558 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 1dg3A1 GLU 558 HG3 0.01 0.22 0.10 -0.04 2.34 2.63 1dg3A1 GLN 559 H 0.01 0.47 -0.30 -0.55 8.47 8.10 1dg3A1 GLN 559 HA 0.02 -0.00 0.48 -0.75 4.36 4.11 1dg3A1 GLN 559 HB2 -0.00 0.20 0.24 -0.04 2.15 2.55 1dg3A1 GLN 559 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.91 1dg3A1 GLN 559 HG2 -0.00 0.12 0.08 -0.04 2.40 2.55 1dg3A1 GLN 559 HG3 -0.01 0.01 0.01 -0.04 2.39 2.36 1dg3A1 GLN 559 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1dg3A1 GLN 559 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 1dg3A1 LEU 560 H 0.02 0.68 -0.03 -0.55 8.37 8.49 1dg3A1 LEU 560 HA 0.09 -0.01 0.33 -0.75 4.35 4.02 1dg3A1 LEU 560 HB2 0.03 0.18 0.10 -0.04 1.64 1.91 1dg3A1 LEU 560 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.53 1dg3A1 LEU 560 HG -0.03 0.14 0.03 -0.04 1.64 1.73 1dg3A1 LEU 560 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1dg3A1 LEU 560 HD23 -0.13 -0.03 -0.01 -0.04 0.89 0.68 1dg3A1 LEU 561 H 0.04 0.48 -0.40 -0.55 8.37 7.95 1dg3A1 LEU 561 HA 0.05 -0.08 0.24 -0.75 4.35 3.81 1dg3A1 LEU 561 HB2 0.03 0.09 0.09 -0.04 1.64 1.80 1dg3A1 LEU 561 HB3 0.02 0.19 0.18 -0.04 1.64 1.99 1dg3A1 LEU 561 HG 0.02 -0.08 -0.04 -0.04 1.64 1.50 1dg3A1 LEU 561 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1dg3A1 LEU 561 HD23 0.01 -0.00 -0.26 -0.04 0.89 0.60 1dg3A1 LYS 562 H 0.04 0.69 -0.00 -0.55 8.42 8.59 1dg3A1 LYS 562 HA 0.02 -0.02 0.41 -0.75 4.32 3.98 1dg3A1 LYS 562 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 1dg3A1 LYS 562 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 1dg3A1 LYS 562 HG2 0.02 -0.09 0.06 -0.04 1.46 1.41 1dg3A1 LYS 562 HG3 0.02 0.31 0.17 -0.04 1.46 1.92 1dg3A1 LYS 562 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1dg3A1 LYS 562 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1dg3A1 LYS 562 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 1dg3A1 LYS 562 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1dg3A1 GLU 563 H 0.10 0.68 -0.24 -0.55 8.60 8.60 1dg3A1 GLU 563 HA 0.10 0.03 0.43 -0.75 4.29 4.09 1dg3A1 GLU 563 HB2 0.39 -0.00 0.06 -0.04 2.09 2.50 1dg3A1 GLU 563 HB3 0.41 -0.07 0.13 -0.04 1.99 2.42 1dg3A1 GLU 563 HG2 0.11 -0.06 0.00 -0.04 2.34 2.35 1dg3A1 GLU 563 HG3 0.09 0.35 0.05 -0.04 2.34 2.78 1dg3A1 GLY 564 H 0.04 0.49 -0.91 -0.55 8.43 7.51 1dg3A1 GLY 564 HA2 -0.05 0.04 0.32 -0.51 4.01 3.81 1dg3A1 GLY 564 HA3 -0.14 0.01 0.44 -0.51 4.01 3.80 1dg3A1 PHE 565 H 0.22 0.69 -0.23 -0.55 8.34 8.48 1dg3A1 PHE 565 HA 0.00 0.08 0.75 -0.75 4.62 4.70 1dg3A1 PHE 565 HB2 0.00 0.10 0.13 -0.04 3.15 3.34 1dg3A1 PHE 565 HB3 0.00 -0.19 0.11 -0.04 3.06 2.94 1dg3A1 PHE 565 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 1dg3A1 PHE 565 HE2 0.02 0.07 -0.22 -0.04 7.38 7.21 1dg3A1 PHE 565 HZ 0.03 0.12 -0.32 -0.04 7.32 7.11 1dg3A1 GLN 566 H -0.02 0.50 -0.19 -0.55 8.47 8.22 1dg3A1 GLN 566 HA 0.03 0.09 0.28 -0.75 4.36 4.00 1dg3A1 GLN 566 HB2 -0.01 0.11 0.07 -0.04 2.15 2.28 1dg3A1 GLN 566 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1dg3A1 GLN 566 HG2 0.01 -0.03 -0.22 -0.04 2.40 2.12 1dg3A1 GLN 566 HG3 0.00 0.02 -0.00 -0.04 2.39 2.37 1dg3A1 GLN 566 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1dg3A1 GLN 566 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 1dg3A1 LYS 567 H 0.05 0.13 -0.13 -0.55 8.42 7.91 1dg3A1 LYS 567 HA 0.03 0.09 0.40 -0.75 4.32 4.08 1dg3A1 LYS 567 HB2 0.03 0.01 0.09 -0.04 1.87 1.97 1dg3A1 LYS 567 HB3 0.07 -0.02 0.08 -0.04 1.79 1.87 1dg3A1 LYS 567 HG2 0.03 0.02 -0.22 -0.04 1.46 1.24 1dg3A1 LYS 567 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1dg3A1 LYS 567 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 1dg3A1 LYS 567 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1dg3A1 LYS 567 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 1dg3A1 LYS 567 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1dg3A1 GLU 568 H 0.10 0.13 -0.14 -0.55 8.60 8.14 1dg3A1 GLU 568 HA 0.02 0.04 0.42 -0.75 4.29 4.02 1dg3A1 GLU 568 HB2 0.07 0.09 0.07 -0.04 2.09 2.28 1dg3A1 GLU 568 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 1dg3A1 GLU 568 HG2 0.07 -0.08 0.03 -0.04 2.34 2.32 1dg3A1 GLU 568 HG3 -0.04 0.08 0.01 -0.04 2.34 2.35 1dg3A1 SER 569 H 0.07 0.53 -0.28 -0.55 8.46 8.22 1dg3A1 SER 569 HA 0.02 0.08 0.45 -0.75 4.49 4.28 1dg3A1 SER 569 HB2 0.06 0.01 -0.23 -0.04 3.95 3.75 1dg3A1 SER 569 HB3 0.04 0.05 0.00 -0.04 3.93 3.98 1dg3A1 ARG 570 H 0.02 0.54 -0.15 -0.55 8.46 8.32 1dg3A1 ARG 570 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1dg3A1 ARG 570 HB2 0.01 0.12 0.19 -0.04 1.90 2.17 1dg3A1 ARG 570 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 1dg3A1 ARG 570 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1dg3A1 ARG 570 HG3 0.01 0.22 0.08 -0.04 1.67 1.94 1dg3A1 ARG 570 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1dg3A1 ARG 570 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1dg3A1 ILE 571 H 0.01 0.46 -0.17 -0.55 8.25 8.00 1dg3A1 ILE 571 HA -0.00 0.01 0.43 -0.75 4.18 3.86 1dg3A1 ILE 571 HB -0.01 0.15 0.19 -0.04 1.89 2.19 1dg3A1 ILE 571 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1dg3A1 ILE 571 HG13 0.01 0.25 0.07 -0.04 1.21 1.50 1dg3A1 ILE 571 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.76 1dg3A1 ILE 571 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.77 1dg3A1 MET 572 H -0.00 0.54 -0.14 -0.55 8.47 8.32 1dg3A1 MET 572 HA -0.02 0.02 0.49 -0.75 4.52 4.26 1dg3A1 MET 572 HB2 -0.01 0.11 0.17 -0.04 2.15 2.38 1dg3A1 MET 572 HB3 -0.01 0.01 0.07 -0.04 2.03 2.06 1dg3A1 MET 572 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.55 1dg3A1 MET 572 HG3 -0.03 0.08 0.05 -0.04 2.56 2.63 1dg3A1 MET 572 HE3 -0.02 0.03 0.08 -0.04 2.10 2.15 1dg3A1 LYS 573 H -0.00 0.35 -0.40 -0.55 8.42 7.81 1dg3A1 LYS 573 HA -0.00 0.04 0.46 -0.75 4.32 4.06 1dg3A1 LYS 573 HB2 0.00 0.15 0.16 -0.04 1.87 2.14 1dg3A1 LYS 573 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 1dg3A1 LYS 573 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 1dg3A1 LYS 573 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 1dg3A1 LYS 573 HD2 0.00 -0.00 0.08 -0.04 1.69 1.73 1dg3A1 LYS 573 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1dg3A1 LYS 573 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 1dg3A1 LYS 573 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1dg3A1 ASN 574 H -0.01 0.48 -0.23 -0.55 8.53 8.23 1dg3A1 ASN 574 HA -0.01 0.00 0.48 -0.75 4.76 4.49 1dg3A1 ASN 574 HB2 -0.01 0.24 0.21 -0.04 2.88 3.28 1dg3A1 ASN 574 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.71 1dg3A1 ASN 574 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 1dg3A1 ASN 574 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 1dg3A1 GLU 575 H -0.02 0.39 -0.16 -0.55 8.60 8.27 1dg3A1 GLU 575 HA -0.02 -0.02 0.44 -0.75 4.29 3.93 1dg3A1 GLU 575 HB2 -0.02 0.14 0.22 -0.04 2.09 2.39 1dg3A1 GLU 575 HB3 -0.03 0.03 0.02 -0.04 1.99 1.96 1dg3A1 GLU 575 HG2 -0.05 -0.10 0.05 -0.04 2.34 2.21 1dg3A1 GLU 575 HG3 -0.03 0.05 0.05 -0.04 2.34 2.37 1dg3A1 ILE 576 H -0.01 0.58 -0.18 -0.55 8.25 8.10 1dg3A1 ILE 576 HA -0.01 0.03 0.41 -0.75 4.18 3.86 1dg3A1 ILE 576 HB -0.00 0.11 0.18 -0.04 1.89 2.14 1dg3A1 ILE 576 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.40 1dg3A1 ILE 576 HG13 -0.01 0.24 0.11 -0.04 1.21 1.51 1dg3A1 ILE 576 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1dg3A1 ILE 576 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1dg3A1 GLN 577 H -0.01 0.50 -0.21 -0.55 8.47 8.21 1dg3A1 GLN 577 HA -0.00 0.01 0.43 -0.75 4.36 4.05 1dg3A1 GLN 577 HB2 -0.00 0.09 0.18 -0.04 2.15 2.37 1dg3A1 GLN 577 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.92 1dg3A1 GLN 577 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1dg3A1 GLN 577 HG3 -0.00 0.31 0.10 -0.04 2.39 2.76 1dg3A1 GLN 577 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.85 1dg3A1 GLN 577 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1dg3A1 ASP 578 H -0.01 0.56 -0.12 -0.55 8.40 8.28 1dg3A1 ASP 578 HA -0.00 -0.01 0.42 -0.75 4.63 4.28 1dg3A1 ASP 578 HB2 -0.01 0.14 0.15 -0.04 2.71 2.95 1dg3A1 ASP 578 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1dg3A1 LEU 579 H -0.01 0.51 -0.19 -0.55 8.37 8.13 1dg3A1 LEU 579 HA 0.00 -0.03 0.39 -0.75 4.35 3.96 1dg3A1 LEU 579 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1dg3A1 LEU 579 HB3 -0.00 0.15 0.18 -0.04 1.64 1.93 1dg3A1 LEU 579 HG 0.00 -0.01 -0.23 -0.04 1.64 1.37 1dg3A1 LEU 579 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1dg3A1 LEU 579 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 1dg3A1 GLN 580 H 0.00 0.61 -0.07 -0.55 8.47 8.46 1dg3A1 GLN 580 HA 0.00 0.01 0.38 -0.75 4.36 4.00 1dg3A1 GLN 580 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1dg3A1 GLN 580 HB3 0.00 -0.04 0.00 -0.04 2.02 1.94 1dg3A1 GLN 580 HG2 0.00 -0.04 0.03 -0.04 2.40 2.36 1dg3A1 GLN 580 HG3 0.00 0.17 0.07 -0.04 2.39 2.59 1dg3A1 GLN 580 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1dg3A1 GLN 580 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 1dg3A1 THR 581 H 0.00 0.48 -0.28 -0.55 8.28 7.94 1dg3A1 THR 581 HA 0.00 -0.00 0.43 -0.75 4.39 4.07 1dg3A1 THR 581 HB 0.00 0.14 0.19 -0.04 4.32 4.61 1dg3A1 THR 581 HG23 0.00 -0.04 -0.08 -0.04 1.22 1.07 1dg3A1 LYS 582 H 0.00 0.45 -0.10 -0.55 8.42 8.22 1dg3A1 LYS 582 HA 0.01 -0.05 0.35 -0.75 4.32 3.88 1dg3A1 LYS 582 HB2 0.01 0.18 0.14 -0.04 1.87 2.15 1dg3A1 LYS 582 HB3 0.01 -0.11 0.03 -0.04 1.79 1.69 1dg3A1 LYS 582 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 1dg3A1 LYS 582 HG3 0.00 0.30 0.11 -0.04 1.46 1.84 1dg3A1 LYS 582 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1dg3A1 LYS 582 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 1dg3A1 LYS 582 HE2 -0.00 0.02 -0.10 -0.04 2.99 2.87 1dg3A1 LYS 582 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 1dg3A1 MET 583 H 0.01 0.42 -0.37 -0.55 8.47 7.98 1dg3A1 MET 583 HA 0.01 -0.00 0.23 -0.75 4.52 4.00 1dg3A1 MET 583 HB2 0.01 0.17 0.10 -0.04 2.15 2.39 1dg3A1 MET 583 HB3 0.01 -0.08 0.06 -0.04 2.03 1.98 1dg3A1 MET 583 HG2 0.01 -0.07 -0.03 -0.04 2.63 2.50 1dg3A1 MET 583 HG3 0.01 0.21 -0.03 -0.04 2.56 2.71 1dg3A1 MET 583 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.95