============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 27 1.000 17.464 31.444 76.753 -99.200 -91.000 HIS 37 0.900 22.746 25.792 74.079 -99.200 -91.000 TYR 50 0.840 8.829 31.285 68.258 -99.200 -91.000 HIS 51 0.900 9.167 32.981 61.092 -99.200 -91.000 PHE 63 1.000 18.332 18.624 67.539 -99.200 -91.000 PHE 76 1.000 3.806 20.969 58.042 -99.200 -91.000 HIS 109 0.900 0.770 43.301 53.341 -99.200 -91.000 TYR 114 0.840 -7.504 46.428 43.893 -99.200 -91.000 TRP 119 1.040 3.381 52.687 47.548 -99.200 -91.000 TRP6 119 1.020 2.178 51.093 46.279 -99.200 -91.000 HIS 121 0.900 2.284 57.965 56.703 -99.200 -91.000 PHE 170 1.000 -13.214 45.283 51.984 -99.200 -91.000 PHE 172 1.000 -11.117 42.719 45.870 -99.200 -91.000 PHE 176 1.000 -11.773 27.395 45.585 -99.200 -91.000 TYR 177 0.840 -4.480 25.555 41.096 -99.200 -91.000 TYR 180 0.840 -2.332 19.487 46.554 -99.200 -91.000 PHE 202 1.000 -7.152 34.724 30.085 -99.200 -91.000 HIS 203 0.900 -10.347 33.462 33.423 -99.200 -91.000 HIS 210 0.900 -4.045 34.016 51.365 -99.200 -91.000 HIS 216 0.900 4.448 17.514 44.648 -99.200 -91.000 HIS 218 0.900 11.710 26.964 45.374 -99.200 -91.000 HIS 219 0.900 11.784 30.180 42.652 -99.200 -91.000 PHE 224 1.000 4.901 28.557 31.156 -99.200 -91.000 PHE 234 1.000 -2.913 46.508 42.376 -99.200 -91.000 HIS 266 0.900 10.044 39.859 51.897 -99.200 -91.000 PHE 271 1.000 12.641 42.869 51.462 -99.200 -91.000 PHE 273 1.000 11.611 47.778 51.278 -99.200 -91.000 HIS 289 0.900 7.342 35.011 58.030 -99.200 -91.000 TRP 292 1.040 3.853 35.962 62.886 -99.200 -91.000 TRP6 292 1.020 4.148 35.815 65.238 -99.200 -91.000 TYR 293 0.840 2.779 40.466 67.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mx3A1 MET 27 HA 0.00 -0.01 0.15 -0.75 4.52 3.91 1mx3A1 MET 27 HB2 0.01 -0.14 -0.16 -0.04 2.15 1.82 1mx3A1 MET 27 HB3 0.01 0.20 -0.11 -0.04 2.03 2.09 1mx3A1 MET 27 HG2 0.01 0.04 -0.09 -0.04 2.63 2.54 1mx3A1 MET 27 HG3 0.01 -0.09 -0.07 -0.04 2.56 2.36 1mx3A1 MET 27 HE3 0.01 -0.03 -0.25 -0.04 2.10 1.79 1mx3A1 PRO 28 HA 0.01 0.07 0.55 -0.51 4.44 4.56 1mx3A1 PRO 28 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 1mx3A1 PRO 28 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 1mx3A1 PRO 28 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 1mx3A1 PRO 28 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1mx3A1 PRO 28 HD2 0.00 0.44 0.33 -0.04 3.68 4.42 1mx3A1 PRO 28 HD3 0.00 0.08 0.18 -0.04 3.65 3.87 1mx3A1 LEU 29 H 0.01 0.20 0.23 -0.55 8.37 8.27 1mx3A1 LEU 29 HA 0.02 0.26 0.91 -0.75 4.35 4.78 1mx3A1 LEU 29 HB2 0.01 0.07 -0.01 -0.04 1.64 1.67 1mx3A1 LEU 29 HB3 0.02 0.04 -0.04 -0.04 1.64 1.62 1mx3A1 LEU 29 HG 0.02 -0.07 -0.39 -0.04 1.64 1.16 1mx3A1 LEU 29 HD13 0.02 0.05 -0.14 -0.04 0.93 0.81 1mx3A1 LEU 29 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.64 1mx3A1 VAL 30 H 0.02 0.85 0.34 -0.55 8.24 8.91 1mx3A1 VAL 30 HA 0.01 0.23 0.95 -0.75 4.13 4.57 1mx3A1 VAL 30 HB 0.02 0.04 -0.04 -0.04 2.12 2.09 1mx3A1 VAL 30 HG13 0.00 -0.05 -0.36 -0.04 0.97 0.53 1mx3A1 VAL 30 HG23 0.00 0.00 -0.29 -0.04 0.95 0.63 1mx3A1 ALA 31 H 0.02 0.54 0.31 -0.55 8.40 8.72 1mx3A1 ALA 31 HA 0.06 0.39 1.23 -0.75 4.34 5.26 1mx3A1 ALA 31 HB3 0.04 -0.00 -0.12 -0.04 1.41 1.29 1mx3A1 LEU 32 H 0.13 0.66 0.42 -0.55 8.37 9.02 1mx3A1 LEU 32 HA 0.05 0.16 0.74 -0.75 4.35 4.55 1mx3A1 LEU 32 HB2 0.14 0.09 0.04 -0.04 1.64 1.86 1mx3A1 LEU 32 HB3 0.20 -0.07 0.12 -0.04 1.64 1.86 1mx3A1 LEU 32 HG 0.09 0.03 -0.08 -0.04 1.64 1.64 1mx3A1 LEU 32 HD13 0.15 -0.02 -0.34 -0.04 0.93 0.68 1mx3A1 LEU 32 HD23 0.21 0.01 -0.20 -0.04 0.89 0.87 1mx3A1 LEU 33 H 0.05 0.63 0.31 -0.55 8.37 8.81 1mx3A1 LEU 33 HA 0.08 0.10 0.51 -0.75 4.35 4.28 1mx3A1 LEU 33 HB2 0.05 -0.11 0.13 -0.04 1.64 1.67 1mx3A1 LEU 33 HB3 0.07 0.03 -0.07 -0.04 1.64 1.63 1mx3A1 LEU 33 HG 0.02 0.09 -0.01 -0.04 1.64 1.70 1mx3A1 LEU 33 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 1mx3A1 LEU 33 HD23 0.13 0.00 -0.16 -0.04 0.89 0.83 1mx3A1 ASP 34 H 0.10 0.06 0.06 -0.55 8.40 8.08 1mx3A1 ASP 34 HA 0.07 0.27 0.94 -0.75 4.63 5.15 1mx3A1 ASP 34 HB2 0.01 0.09 0.12 -0.04 2.71 2.88 1mx3A1 ASP 34 HB3 0.04 0.11 -0.05 -0.04 2.70 2.75 1mx3A1 GLY 35 H 0.14 0.30 -0.26 -0.55 8.43 8.06 1mx3A1 GLY 35 HA2 -0.00 0.16 0.55 -0.51 4.01 4.21 1mx3A1 GLY 35 HA3 0.13 0.03 0.25 -0.51 4.01 3.91 1mx3A1 ARG 36 H -0.10 -0.01 0.19 -0.55 8.46 8.00 1mx3A1 ARG 36 HA -0.68 0.21 0.90 -0.75 4.34 4.01 1mx3A1 ARG 36 HB2 -0.65 0.05 0.03 -0.04 1.90 1.29 1mx3A1 ARG 36 HB3 -0.19 0.08 -0.08 -0.04 1.80 1.57 1mx3A1 ARG 36 HG2 -0.11 0.09 -0.02 -0.04 1.67 1.59 1mx3A1 ARG 36 HG3 -0.13 -0.13 0.11 -0.04 1.67 1.48 1mx3A1 ARG 36 HD2 -0.21 -0.00 -0.28 -0.04 3.22 2.68 1mx3A1 ARG 36 HD3 -0.19 0.05 -0.10 -0.04 3.22 2.94 1mx3A1 ASP 37 H -0.12 -0.06 0.17 -0.55 8.40 7.84 1mx3A1 ASP 37 HA -0.15 0.15 0.67 -0.75 4.63 4.55 1mx3A1 ASP 37 HB2 -0.07 0.06 0.13 -0.04 2.71 2.78 1mx3A1 ASP 37 HB3 -0.00 0.00 0.16 -0.04 2.70 2.81 1mx3A1 CYS 38 H -0.02 0.23 0.17 -0.55 8.50 8.33 1mx3A1 CYS 38 HA 0.06 0.16 0.77 -0.75 4.58 4.81 1mx3A1 CYS 38 HB2 0.09 0.09 -0.04 -0.04 2.97 3.07 1mx3A1 CYS 38 HB3 0.08 0.01 0.07 -0.04 2.97 3.08 1mx3A1 THR 39 H 0.02 0.07 0.03 -0.55 8.28 7.86 1mx3A1 THR 39 HA 0.03 0.17 0.41 -0.75 4.39 4.24 1mx3A1 THR 39 HB 0.02 0.10 0.03 -0.04 4.32 4.44 1mx3A1 THR 39 HG23 0.01 -0.00 0.07 -0.04 1.22 1.26 1mx3A1 VAL 40 H 0.05 0.03 -0.19 -0.55 8.24 7.58 1mx3A1 VAL 40 HA 0.04 0.15 0.43 -0.75 4.13 4.00 1mx3A1 VAL 40 HB 0.06 -0.05 -0.02 -0.04 2.12 2.07 1mx3A1 VAL 40 HG13 0.05 0.03 -0.16 -0.04 0.97 0.84 1mx3A1 VAL 40 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1mx3A1 GLU 41 H 0.04 0.01 -0.35 -0.55 8.60 7.76 1mx3A1 GLU 41 HA 0.03 0.12 0.46 -0.75 4.29 4.14 1mx3A1 GLU 41 HB2 0.04 0.06 0.00 -0.04 2.09 2.16 1mx3A1 GLU 41 HB3 0.02 0.04 -0.03 -0.04 1.99 1.99 1mx3A1 GLU 41 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1mx3A1 GLU 41 HG3 0.02 0.12 -0.09 -0.04 2.34 2.35 1mx3A1 MET 42 H 0.04 0.32 -0.22 -0.55 8.47 8.06 1mx3A1 MET 42 HA 0.03 0.04 0.27 -0.75 4.52 4.10 1mx3A1 MET 42 HB2 0.03 0.12 0.11 -0.04 2.15 2.36 1mx3A1 MET 42 HB3 0.03 -0.01 -0.04 -0.04 2.03 1.97 1mx3A1 MET 42 HG2 0.05 0.38 0.04 -0.04 2.63 3.05 1mx3A1 MET 42 HG3 0.05 -0.06 -0.03 -0.04 2.56 2.48 1mx3A1 MET 42 HE3 0.05 0.01 0.01 -0.04 2.10 2.12 1mx3A1 PRO 43 HA 0.02 0.07 0.49 -0.51 4.44 4.51 1mx3A1 PRO 43 HB2 0.01 0.03 -0.02 -0.04 2.28 2.27 1mx3A1 PRO 43 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1mx3A1 PRO 43 HG2 0.02 0.09 0.01 -0.04 2.03 2.11 1mx3A1 PRO 43 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 1mx3A1 PRO 43 HD2 0.03 0.09 -0.30 -0.04 3.68 3.46 1mx3A1 PRO 43 HD3 0.02 0.10 0.08 -0.04 3.65 3.82 1mx3A1 ILE 44 H 0.02 0.26 -0.38 -0.55 8.25 7.60 1mx3A1 ILE 44 HA 0.01 0.10 0.54 -0.75 4.18 4.07 1mx3A1 ILE 44 HB 0.01 0.10 0.07 -0.04 1.89 2.04 1mx3A1 ILE 44 HG12 0.01 -0.00 -0.02 -0.04 1.49 1.44 1mx3A1 ILE 44 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1mx3A1 ILE 44 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1mx3A1 ILE 44 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 1mx3A1 LEU 45 H 0.02 0.37 -0.10 -0.55 8.37 8.10 1mx3A1 LEU 45 HA 0.01 0.19 0.83 -0.75 4.35 4.62 1mx3A1 LEU 45 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 1mx3A1 LEU 45 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 1mx3A1 LEU 45 HG 0.01 -0.04 -0.16 -0.04 1.64 1.41 1mx3A1 LEU 45 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 1mx3A1 LEU 45 HD23 0.00 0.07 -0.13 -0.04 0.89 0.78 1mx3A1 LYS 46 H 0.01 0.22 -0.28 -0.55 8.42 7.83 1mx3A1 LYS 46 HA 0.02 0.05 0.36 -0.75 4.32 4.00 1mx3A1 LYS 46 HB2 0.02 0.07 0.12 -0.04 1.87 2.03 1mx3A1 LYS 46 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1mx3A1 LYS 46 HG2 0.01 0.02 -0.22 -0.04 1.46 1.23 1mx3A1 LYS 46 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1mx3A1 LYS 46 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1mx3A1 LYS 46 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1mx3A1 LYS 46 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1mx3A1 LYS 46 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1mx3A1 ASP 47 H 0.01 0.12 -0.13 -0.55 8.40 7.85 1mx3A1 ASP 47 HA 0.01 0.18 0.63 -0.75 4.63 4.69 1mx3A1 ASP 47 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 1mx3A1 ASP 47 HB3 0.01 -0.05 0.05 -0.04 2.70 2.66 1mx3A1 VAL 48 H 0.01 0.31 -0.70 -0.55 8.24 7.32 1mx3A1 VAL 48 HA 0.00 0.23 1.00 -0.75 4.13 4.61 1mx3A1 VAL 48 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1mx3A1 VAL 48 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1mx3A1 VAL 48 HG23 0.00 -0.03 -0.15 -0.04 0.95 0.73 1mx3A1 ALA 49 H 0.01 0.54 0.16 -0.55 8.40 8.56 1mx3A1 ALA 49 HA 0.01 0.21 0.67 -0.75 4.34 4.47 1mx3A1 ALA 49 HB3 0.01 -0.01 -0.20 -0.04 1.41 1.16 1mx3A1 THR 50 H 0.01 0.75 0.18 -0.55 8.28 8.67 1mx3A1 THR 50 HA 0.02 0.06 0.62 -0.75 4.39 4.33 1mx3A1 THR 50 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 1mx3A1 THR 50 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 1mx3A1 VAL 51 H 0.03 0.17 0.19 -0.55 8.24 8.08 1mx3A1 VAL 51 HA 0.04 0.40 1.10 -0.75 4.13 4.92 1mx3A1 VAL 51 HB 0.06 -0.05 0.07 -0.04 2.12 2.16 1mx3A1 VAL 51 HG13 0.09 -0.03 -0.16 -0.04 0.97 0.82 1mx3A1 VAL 51 HG23 0.04 0.05 -0.20 -0.04 0.95 0.79 1mx3A1 ALA 52 H 0.06 0.58 0.42 -0.55 8.40 8.91 1mx3A1 ALA 52 HA 0.02 0.14 0.79 -0.75 4.34 4.53 1mx3A1 ALA 52 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 1mx3A1 PHE 53 H -0.38 0.25 0.24 -0.55 8.34 7.89 1mx3A1 PHE 53 HA 0.07 0.13 1.08 -0.75 4.62 5.15 1mx3A1 PHE 53 HB2 0.07 0.19 0.17 -0.04 3.15 3.55 1mx3A1 PHE 53 HB3 0.06 -0.05 -0.14 -0.04 3.06 2.88 1mx3A1 PHE 53 HD2 0.06 -0.01 -0.16 -0.04 7.28 7.12 1mx3A1 PHE 53 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 1mx3A1 PHE 53 HZ 0.02 -0.01 0.02 -0.04 7.32 7.30 1mx3A1 CYS 54 H 0.26 0.42 0.43 -0.55 8.50 9.06 1mx3A1 CYS 54 HA 0.37 0.18 1.05 -0.75 4.58 5.43 1mx3A1 CYS 54 HB2 0.09 0.24 0.31 -0.04 2.97 3.57 1mx3A1 CYS 54 HB3 0.09 0.03 0.16 -0.04 2.97 3.20 1mx3A1 ASP 55 H 0.25 0.15 0.26 -0.55 8.40 8.52 1mx3A1 ASP 55 HA 0.11 -0.16 0.12 -0.75 4.63 3.94 1mx3A1 ASP 55 HB2 0.26 -0.03 -0.23 -0.04 2.71 2.67 1mx3A1 ASP 55 HB3 0.19 0.19 -0.05 -0.04 2.70 2.99 1mx3A1 ALA 56 H 0.10 0.47 -0.04 -0.55 8.40 8.39 1mx3A1 ALA 56 HA 0.06 0.14 0.70 -0.75 4.34 4.48 1mx3A1 ALA 56 HB3 0.06 0.06 -0.09 -0.04 1.41 1.39 1mx3A1 GLN 57 H 0.03 0.13 0.19 -0.55 8.47 8.28 1mx3A1 GLN 57 HA 0.01 0.16 0.67 -0.75 4.36 4.45 1mx3A1 GLN 57 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 1mx3A1 GLN 57 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1mx3A1 GLN 57 HG2 0.00 0.02 -0.04 -0.04 2.40 2.34 1mx3A1 GLN 57 HG3 0.02 0.05 -0.03 -0.04 2.39 2.39 1mx3A1 GLN 57 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1mx3A1 GLN 57 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1mx3A1 SER 58 H 0.03 0.08 0.05 -0.55 8.46 8.07 1mx3A1 SER 58 HA 0.02 0.21 0.69 -0.75 4.49 4.66 1mx3A1 SER 58 HB2 0.02 -0.10 0.16 -0.04 3.95 3.98 1mx3A1 SER 58 HB3 0.02 0.16 -0.12 -0.04 3.93 3.94 1mx3A1 THR 59 H 0.02 0.18 0.15 -0.55 8.28 8.09 1mx3A1 THR 59 HA 0.03 0.15 0.44 -0.75 4.39 4.26 1mx3A1 THR 59 HB 0.04 0.03 0.13 -0.04 4.32 4.48 1mx3A1 THR 59 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1mx3A1 GLN 60 H 0.00 0.06 -0.04 -0.55 8.47 7.95 1mx3A1 GLN 60 HA -0.02 0.16 0.34 -0.75 4.36 4.09 1mx3A1 GLN 60 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 1mx3A1 GLN 60 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1mx3A1 GLN 60 HG2 -0.01 0.06 0.02 -0.04 2.40 2.43 1mx3A1 GLN 60 HG3 0.00 -0.10 0.06 -0.04 2.39 2.31 1mx3A1 GLN 60 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 1mx3A1 GLN 60 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1mx3A1 GLU 61 H 0.01 0.13 -1.01 -0.55 8.60 7.18 1mx3A1 GLU 61 HA 0.03 0.20 0.76 -0.75 4.29 4.53 1mx3A1 GLU 61 HB2 0.04 -0.01 0.06 -0.04 2.09 2.13 1mx3A1 GLU 61 HB3 0.05 0.10 0.16 -0.04 1.99 2.26 1mx3A1 GLU 61 HG2 0.03 0.10 -0.03 -0.04 2.34 2.40 1mx3A1 GLU 61 HG3 0.02 -0.10 -0.22 -0.04 2.34 2.00 1mx3A1 ILE 62 H -0.02 0.57 -0.14 -0.55 8.25 8.11 1mx3A1 ILE 62 HA -0.08 0.08 0.79 -0.75 4.18 4.22 1mx3A1 ILE 62 HB -0.13 0.10 0.19 -0.04 1.89 2.02 1mx3A1 ILE 62 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.38 1mx3A1 ILE 62 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 1mx3A1 ILE 62 HG23 -0.21 0.01 -0.12 -0.04 0.93 0.57 1mx3A1 ILE 62 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.86 1mx3A1 HIS 63 H 0.10 0.19 0.14 -0.55 8.41 8.29 1mx3A1 HIS 63 HA -0.04 0.08 0.31 -0.75 4.63 4.22 1mx3A1 HIS 63 HB2 -0.04 -0.15 0.01 -0.04 3.26 3.04 1mx3A1 HIS 63 HB3 -0.04 0.09 0.14 -0.04 3.20 3.34 1mx3A1 HIS 63 HD2 -0.06 -0.05 -0.01 -0.04 6.97 6.81 1mx3A1 HIS 63 HE1 -0.04 0.06 0.28 -0.04 7.75 8.01 1mx3A1 GLU 64 H 0.03 0.16 0.17 -0.55 8.60 8.41 1mx3A1 GLU 64 HA -0.07 0.15 0.39 -0.75 4.29 4.00 1mx3A1 GLU 64 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1mx3A1 GLU 64 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1mx3A1 GLU 64 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.29 1mx3A1 GLU 64 HG3 -0.04 0.00 0.01 -0.04 2.34 2.27 1mx3A1 LYS 65 H 0.04 0.05 -0.24 -0.55 8.42 7.72 1mx3A1 LYS 65 HA -0.01 0.11 0.37 -0.75 4.32 4.04 1mx3A1 LYS 65 HB2 0.03 0.00 0.06 -0.04 1.87 1.92 1mx3A1 LYS 65 HB3 0.08 -0.04 -0.00 -0.04 1.79 1.79 1mx3A1 LYS 65 HG2 0.02 0.01 -0.22 -0.04 1.46 1.22 1mx3A1 LYS 65 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 1mx3A1 LYS 65 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1mx3A1 LYS 65 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.58 1mx3A1 LYS 65 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1mx3A1 LYS 65 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1mx3A1 VAL 66 H -0.09 0.20 -0.29 -0.55 8.24 7.51 1mx3A1 VAL 66 HA -0.02 0.03 0.35 -0.75 4.13 3.72 1mx3A1 VAL 66 HB -0.25 0.15 -0.01 -0.04 2.12 1.97 1mx3A1 VAL 66 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 1mx3A1 VAL 66 HG23 -0.30 -0.02 -0.08 -0.04 0.95 0.50 1mx3A1 LEU 67 H -0.20 0.32 -0.15 -0.55 8.37 7.79 1mx3A1 LEU 67 HA -0.58 -0.03 0.29 -0.75 4.35 3.28 1mx3A1 LEU 67 HB2 -0.18 0.05 0.11 -0.04 1.64 1.58 1mx3A1 LEU 67 HB3 -0.30 0.27 -0.03 -0.04 1.64 1.54 1mx3A1 LEU 67 HG -0.28 0.13 -0.07 -0.04 1.64 1.37 1mx3A1 LEU 67 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 1mx3A1 LEU 67 HD23 -0.86 -0.03 -0.11 -0.04 0.89 -0.16 1mx3A1 ASN 68 H -0.07 0.41 -0.26 -0.55 8.53 8.06 1mx3A1 ASN 68 HA -0.02 0.07 0.59 -0.75 4.76 4.64 1mx3A1 ASN 68 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 1mx3A1 ASN 68 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.74 1mx3A1 ASN 68 HD21 -0.03 -0.13 -0.05 -0.04 7.03 6.78 1mx3A1 ASN 68 HD22 -0.02 -0.08 -0.13 -0.04 7.74 7.47 1mx3A1 GLU 69 H -0.00 0.48 0.03 -0.55 8.60 8.57 1mx3A1 GLU 69 HA 0.02 0.27 1.07 -0.75 4.29 4.90 1mx3A1 GLU 69 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 1mx3A1 GLU 69 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 1mx3A1 GLU 69 HG2 0.00 0.05 -0.12 -0.04 2.34 2.24 1mx3A1 GLU 69 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 1mx3A1 ALA 70 H 0.05 0.53 0.15 -0.55 8.40 8.58 1mx3A1 ALA 70 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1mx3A1 ALA 70 HB3 0.13 -0.03 0.02 -0.04 1.41 1.50 1mx3A1 VAL 71 H 0.02 0.61 0.48 -0.55 8.24 8.80 1mx3A1 VAL 71 HA 0.01 0.33 0.61 -0.75 4.13 4.32 1mx3A1 VAL 71 HB 0.00 -0.02 0.15 -0.04 2.12 2.21 1mx3A1 VAL 71 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1mx3A1 VAL 71 HG23 0.01 0.05 0.13 -0.04 0.95 1.09 1mx3A1 GLY 72 H 0.00 0.35 0.33 -0.55 8.43 8.57 1mx3A1 GLY 72 HA2 -0.05 0.25 0.96 -0.51 4.01 4.65 1mx3A1 GLY 72 HA3 -0.03 0.00 0.29 -0.51 4.01 3.77 1mx3A1 ALA 73 H -0.08 0.64 0.38 -0.55 8.40 8.79 1mx3A1 ALA 73 HA -0.02 0.20 0.99 -0.75 4.34 4.75 1mx3A1 ALA 73 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 1mx3A1 LEU 74 H -0.02 0.70 0.38 -0.55 8.37 8.89 1mx3A1 LEU 74 HA -0.09 0.29 0.98 -0.75 4.35 4.77 1mx3A1 LEU 74 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 1mx3A1 LEU 74 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.43 1mx3A1 LEU 74 HG -0.04 0.01 -0.36 -0.04 1.64 1.21 1mx3A1 LEU 74 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.70 1mx3A1 LEU 74 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.68 1mx3A1 MET 75 H -0.15 0.66 0.31 -0.55 8.47 8.74 1mx3A1 MET 75 HA -0.06 -0.04 0.79 -0.75 4.52 4.47 1mx3A1 MET 75 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 1mx3A1 MET 75 HB3 -0.03 0.01 -0.23 -0.04 2.03 1.74 1mx3A1 MET 75 HG2 -0.07 -0.02 -0.21 -0.04 2.63 2.29 1mx3A1 MET 75 HG3 -0.04 0.09 -0.19 -0.04 2.56 2.37 1mx3A1 MET 75 HE3 0.01 0.01 -0.20 -0.04 2.10 1.87 1mx3A1 TYR 76 H 0.14 0.04 0.11 -0.55 8.29 8.03 1mx3A1 TYR 76 HA -0.08 0.21 0.73 -0.75 4.56 4.67 1mx3A1 TYR 76 HB2 -0.13 0.03 0.18 -0.04 3.06 3.10 1mx3A1 TYR 76 HB3 -0.13 -0.12 0.28 -0.04 2.98 2.97 1mx3A1 TYR 76 HD2 -0.14 0.02 0.01 -0.04 7.15 7.00 1mx3A1 TYR 76 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1mx3A1 HIS 77 H 0.05 0.15 0.17 -0.55 8.41 8.24 1mx3A1 HIS 77 HA -0.03 0.26 0.78 -0.75 4.63 4.89 1mx3A1 HIS 77 HB2 -0.09 0.00 0.14 -0.04 3.26 3.28 1mx3A1 HIS 77 HB3 -0.12 -0.02 0.06 -0.04 3.20 3.07 1mx3A1 HIS 77 HD2 -0.36 -0.00 -0.09 -0.04 6.97 6.47 1mx3A1 HIS 77 HE1 -0.17 0.06 0.07 -0.04 7.75 7.67 1mx3A1 THR 78 H -0.30 -0.00 -0.09 -0.55 8.28 7.34 1mx3A1 THR 78 HA -0.24 0.18 0.58 -0.75 4.39 4.15 1mx3A1 THR 78 HB -0.14 0.07 0.14 -0.04 4.32 4.35 1mx3A1 THR 78 HG23 -0.51 -0.03 0.04 -0.04 1.22 0.68 1mx3A1 ILE 79 H -0.04 0.10 -0.29 -0.55 8.25 7.47 1mx3A1 ILE 79 HA 0.00 0.30 0.89 -0.75 4.18 4.62 1mx3A1 ILE 79 HB 0.01 0.10 -0.24 -0.04 1.89 1.71 1mx3A1 ILE 79 HG12 0.03 0.10 -0.30 -0.04 1.49 1.28 1mx3A1 ILE 79 HG13 0.03 0.03 -0.13 -0.04 1.21 1.10 1mx3A1 ILE 79 HG23 0.02 -0.05 -0.21 -0.04 0.93 0.65 1mx3A1 ILE 79 HD13 0.05 -0.02 -0.43 -0.04 0.88 0.44 1mx3A1 THR 80 H 0.02 0.17 0.13 -0.55 8.28 8.05 1mx3A1 THR 80 HA 0.02 0.42 1.02 -0.75 4.39 5.10 1mx3A1 THR 80 HB 0.02 -0.08 0.06 -0.04 4.32 4.28 1mx3A1 THR 80 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.02 1mx3A1 LEU 81 H 0.02 0.70 0.25 -0.55 8.37 8.80 1mx3A1 LEU 81 HA 0.05 0.10 0.97 -0.75 4.35 4.71 1mx3A1 LEU 81 HB2 -0.00 -0.05 0.15 -0.04 1.64 1.70 1mx3A1 LEU 81 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1mx3A1 LEU 81 HG 0.02 -0.02 -0.42 -0.04 1.64 1.18 1mx3A1 LEU 81 HD13 -0.09 0.01 -0.16 -0.04 0.93 0.64 1mx3A1 LEU 81 HD23 0.13 0.03 -0.13 -0.04 0.89 0.88 1mx3A1 THR 82 H 0.03 0.11 0.05 -0.55 8.28 7.93 1mx3A1 THR 82 HA 0.01 0.19 0.63 -0.75 4.39 4.47 1mx3A1 THR 82 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 1mx3A1 THR 82 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1mx3A1 ARG 83 H 0.01 0.18 0.16 -0.55 8.46 8.26 1mx3A1 ARG 83 HA 0.02 0.15 0.40 -0.75 4.34 4.15 1mx3A1 ARG 83 HB2 0.01 -0.02 0.15 -0.04 1.90 1.99 1mx3A1 ARG 83 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1mx3A1 ARG 83 HG2 0.01 0.06 -0.11 -0.04 1.67 1.59 1mx3A1 ARG 83 HG3 0.01 0.06 0.03 -0.04 1.67 1.73 1mx3A1 ARG 83 HD2 0.00 -0.10 0.04 -0.04 3.22 3.12 1mx3A1 ARG 83 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1mx3A1 GLU 84 H 0.02 0.02 -0.10 -0.55 8.60 7.99 1mx3A1 GLU 84 HA 0.02 0.17 0.32 -0.75 4.29 4.04 1mx3A1 GLU 84 HB2 0.01 -0.10 0.09 -0.04 2.09 2.05 1mx3A1 GLU 84 HB3 0.02 0.04 -0.11 -0.04 1.99 1.90 1mx3A1 GLU 84 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1mx3A1 GLU 84 HG3 0.01 0.09 0.01 -0.04 2.34 2.40 1mx3A1 ASP 85 H 0.04 -0.09 -0.37 -0.55 8.40 7.44 1mx3A1 ASP 85 HA 0.06 0.11 0.41 -0.75 4.63 4.45 1mx3A1 ASP 85 HB2 0.08 0.00 0.13 -0.04 2.71 2.88 1mx3A1 ASP 85 HB3 0.14 0.08 0.03 -0.04 2.70 2.90 1mx3A1 LEU 86 H 0.08 0.48 -0.16 -0.55 8.37 8.22 1mx3A1 LEU 86 HA 0.18 0.01 0.31 -0.75 4.35 4.10 1mx3A1 LEU 86 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1mx3A1 LEU 86 HB3 0.01 0.10 -0.09 -0.04 1.64 1.62 1mx3A1 LEU 86 HG 0.01 -0.08 -0.12 -0.04 1.64 1.41 1mx3A1 LEU 86 HD13 -0.01 -0.06 -0.22 -0.04 0.93 0.60 1mx3A1 LEU 86 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 1mx3A1 GLU 87 H 0.07 0.36 -0.37 -0.55 8.60 8.11 1mx3A1 GLU 87 HA 0.06 0.14 0.40 -0.75 4.29 4.13 1mx3A1 GLU 87 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1mx3A1 GLU 87 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 1mx3A1 GLU 87 HG2 0.02 0.03 0.00 -0.04 2.34 2.36 1mx3A1 GLU 87 HG3 0.03 0.10 0.02 -0.04 2.34 2.44 1mx3A1 LYS 88 H 0.09 0.33 -0.52 -0.55 8.42 7.78 1mx3A1 LYS 88 HA -0.03 0.05 0.50 -0.75 4.32 4.08 1mx3A1 LYS 88 HB2 -0.16 0.11 0.09 -0.04 1.87 1.88 1mx3A1 LYS 88 HB3 -0.17 -0.09 0.05 -0.04 1.79 1.53 1mx3A1 LYS 88 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.33 1mx3A1 LYS 88 HG3 -0.00 0.25 0.11 -0.04 1.46 1.78 1mx3A1 LYS 88 HD2 -0.06 -0.07 -0.00 -0.04 1.69 1.52 1mx3A1 LYS 88 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 1mx3A1 LYS 88 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1mx3A1 LYS 88 HE3 -0.01 -0.04 -0.15 -0.04 2.99 2.75 1mx3A1 PHE 89 H 0.32 0.28 -0.19 -0.55 8.34 8.19 1mx3A1 PHE 89 HA -0.02 0.18 0.73 -0.75 4.62 4.75 1mx3A1 PHE 89 HB2 -0.02 0.17 0.12 -0.04 3.15 3.38 1mx3A1 PHE 89 HB3 -0.02 -0.11 0.06 -0.04 3.06 2.95 1mx3A1 PHE 89 HD2 -0.02 0.14 0.00 -0.04 7.28 7.36 1mx3A1 PHE 89 HE2 -0.03 -0.09 -0.18 -0.04 7.38 7.04 1mx3A1 PHE 89 HZ -0.03 -0.10 -0.13 -0.04 7.32 7.02 1mx3A1 LYS 90 H 0.06 0.60 0.39 -0.55 8.42 8.91 1mx3A1 LYS 90 HA 0.05 0.23 0.95 -0.75 4.32 4.79 1mx3A1 LYS 90 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 1mx3A1 LYS 90 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 1mx3A1 LYS 90 HG2 0.00 0.08 -0.21 -0.04 1.46 1.30 1mx3A1 LYS 90 HG3 -0.02 0.08 -0.11 -0.04 1.46 1.37 1mx3A1 LYS 90 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1mx3A1 LYS 90 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1mx3A1 LYS 90 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1mx3A1 LYS 90 HE3 -0.01 0.08 0.05 -0.04 2.99 3.06 1mx3A1 ALA 91 H 0.09 0.01 0.06 -0.55 8.40 8.01 1mx3A1 ALA 91 HA 0.03 0.19 0.91 -0.75 4.34 4.71 1mx3A1 ALA 91 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.28 1mx3A1 LEU 92 H 0.11 -0.15 -0.07 -0.55 8.37 7.72 1mx3A1 LEU 92 HA -0.00 0.04 0.31 -0.75 4.35 3.95 1mx3A1 LEU 92 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.60 1mx3A1 LEU 92 HB3 -0.04 0.05 -0.03 -0.04 1.64 1.57 1mx3A1 LEU 92 HG -0.17 -0.02 -0.42 -0.04 1.64 1.00 1mx3A1 LEU 92 HD13 -0.15 0.01 -0.40 -0.04 0.93 0.34 1mx3A1 LEU 92 HD23 -0.77 -0.03 -0.19 -0.04 0.89 -0.14 1mx3A1 ARG 93 H -0.04 0.58 0.39 -0.55 8.46 8.85 1mx3A1 ARG 93 HA -0.04 0.30 1.02 -0.75 4.34 4.88 1mx3A1 ARG 93 HB2 -0.02 0.08 0.22 -0.04 1.90 2.14 1mx3A1 ARG 93 HB3 -0.03 -0.13 0.14 -0.04 1.80 1.74 1mx3A1 ARG 93 HG2 -0.02 0.08 0.09 -0.04 1.67 1.78 1mx3A1 ARG 93 HG3 -0.01 0.17 -0.02 -0.04 1.67 1.76 1mx3A1 ARG 93 HD2 -0.01 -0.00 0.08 -0.04 3.22 3.24 1mx3A1 ARG 93 HD3 -0.02 -0.08 0.09 -0.04 3.22 3.17 1mx3A1 ILE 94 H -0.07 0.23 0.24 -0.55 8.25 8.10 1mx3A1 ILE 94 HA -0.08 0.24 0.70 -0.75 4.18 4.29 1mx3A1 ILE 94 HB -0.05 0.11 -0.14 -0.04 1.89 1.77 1mx3A1 ILE 94 HG12 -0.07 -0.08 -0.46 -0.04 1.49 0.83 1mx3A1 ILE 94 HG13 -0.07 0.06 -0.06 -0.04 1.21 1.10 1mx3A1 ILE 94 HG23 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1mx3A1 ILE 94 HD13 -0.05 -0.03 -0.18 -0.04 0.88 0.59 1mx3A1 ILE 95 H -0.10 0.75 0.30 -0.55 8.25 8.65 1mx3A1 ILE 95 HA -0.11 0.19 0.99 -0.75 4.18 4.49 1mx3A1 ILE 95 HB -0.11 -0.03 0.08 -0.04 1.89 1.79 1mx3A1 ILE 95 HG12 -0.24 0.01 -0.19 -0.04 1.49 1.04 1mx3A1 ILE 95 HG13 -0.17 0.04 -0.41 -0.04 1.21 0.63 1mx3A1 ILE 95 HG23 -0.10 -0.04 -0.22 -0.04 0.93 0.53 1mx3A1 ILE 95 HD13 -0.18 -0.01 -0.17 -0.04 0.88 0.47 1mx3A1 VAL 96 H -0.09 0.68 0.30 -0.55 8.24 8.58 1mx3A1 VAL 96 HA -0.08 0.16 1.02 -0.75 4.13 4.48 1mx3A1 VAL 96 HB -0.07 -0.03 0.10 -0.04 2.12 2.08 1mx3A1 VAL 96 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1mx3A1 VAL 96 HG23 -0.06 0.01 -0.29 -0.04 0.95 0.57 1mx3A1 ARG 97 H -0.06 0.74 0.26 -0.55 8.46 8.85 1mx3A1 ARG 97 HA -0.10 0.26 0.73 -0.75 4.34 4.47 1mx3A1 ARG 97 HB2 0.01 0.09 0.22 -0.04 1.90 2.18 1mx3A1 ARG 97 HB3 -0.01 -0.06 -0.16 -0.04 1.80 1.53 1mx3A1 ARG 97 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.49 1mx3A1 ARG 97 HG3 0.10 -0.08 -0.05 -0.04 1.67 1.59 1mx3A1 ARG 97 HD2 -0.03 0.18 -0.14 -0.04 3.22 3.19 1mx3A1 ARG 97 HD3 0.02 -0.06 -0.12 -0.04 3.22 3.02 1mx3A1 ILE 98 H -0.29 0.53 0.21 -0.55 8.25 8.15 1mx3A1 ILE 98 HA -0.14 0.10 0.52 -0.75 4.18 3.90 1mx3A1 ILE 98 HB -0.89 -0.06 0.12 -0.04 1.89 1.02 1mx3A1 ILE 98 HG12 -0.39 -0.04 -0.05 -0.04 1.49 0.97 1mx3A1 ILE 98 HG13 -0.19 0.05 -0.07 -0.04 1.21 0.96 1mx3A1 ILE 98 HG23 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1mx3A1 ILE 98 HD13 -0.34 0.01 -0.04 -0.04 0.88 0.46 1mx3A1 GLY 99 H -0.06 0.65 0.11 -0.55 8.43 8.58 1mx3A1 GLY 99 HA2 -0.06 0.01 0.31 -0.51 4.01 3.77 1mx3A1 GLY 99 HA3 -0.10 0.05 0.43 -0.51 4.01 3.87 1mx3A1 SER 100 H -0.02 0.04 0.14 -0.55 8.46 8.07 1mx3A1 SER 100 HA 0.05 0.16 0.72 -0.75 4.49 4.67 1mx3A1 SER 100 HB2 0.02 -0.00 0.02 -0.04 3.95 3.95 1mx3A1 SER 100 HB3 0.03 0.08 0.06 -0.04 3.93 4.05 1mx3A1 GLY 101 H -0.03 0.02 0.09 -0.55 8.43 7.96 1mx3A1 GLY 101 HA2 -0.24 0.05 0.52 -0.51 4.01 3.82 1mx3A1 GLY 101 HA3 -0.09 0.03 0.33 -0.51 4.01 3.77 1mx3A1 PHE 102 H -0.80 0.15 0.15 -0.55 8.34 7.29 1mx3A1 PHE 102 HA -0.01 0.22 0.80 -0.75 4.62 4.87 1mx3A1 PHE 102 HB2 -0.03 -0.00 0.14 -0.04 3.15 3.21 1mx3A1 PHE 102 HB3 -0.03 0.11 -0.14 -0.04 3.06 2.96 1mx3A1 PHE 102 HD2 -0.03 0.09 -0.05 -0.04 7.28 7.25 1mx3A1 PHE 102 HE2 -0.03 0.00 -0.00 -0.04 7.38 7.31 1mx3A1 PHE 102 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 1mx3A1 ASP 103 H -0.12 0.08 -0.04 -0.55 8.40 7.77 1mx3A1 ASP 103 HA -0.00 0.18 0.61 -0.75 4.63 4.67 1mx3A1 ASP 103 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 1mx3A1 ASP 103 HB3 -0.12 0.09 0.19 -0.04 2.70 2.82 1mx3A1 ASN 104 H 0.04 0.05 -0.39 -0.55 8.53 7.69 1mx3A1 ASN 104 HA 0.04 0.14 0.59 -0.75 4.76 4.78 1mx3A1 ASN 104 HB2 0.03 0.13 0.14 -0.04 2.88 3.14 1mx3A1 ASN 104 HB3 0.05 -0.01 0.02 -0.04 2.79 2.80 1mx3A1 ASN 104 HD21 0.03 0.14 0.03 -0.04 7.03 7.19 1mx3A1 ASN 104 HD22 0.02 0.21 0.05 -0.04 7.74 7.98 1mx3A1 ILE 105 H 0.08 0.31 -0.57 -0.55 8.25 7.51 1mx3A1 ILE 105 HA 0.02 0.17 0.89 -0.75 4.18 4.52 1mx3A1 ILE 105 HB 0.08 0.07 -0.01 -0.04 1.89 1.99 1mx3A1 ILE 105 HG12 0.00 0.06 -0.18 -0.04 1.49 1.33 1mx3A1 ILE 105 HG13 0.04 -0.14 -0.43 -0.04 1.21 0.65 1mx3A1 ILE 105 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1mx3A1 ILE 105 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.71 1mx3A1 ASP 106 H 0.01 0.47 0.10 -0.55 8.40 8.43 1mx3A1 ASP 106 HA 0.02 0.14 0.74 -0.75 4.63 4.78 1mx3A1 ASP 106 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 1mx3A1 ASP 106 HB3 0.00 0.06 0.14 -0.04 2.70 2.87 1mx3A1 ILE 107 H 0.04 0.41 -0.08 -0.55 8.25 8.08 1mx3A1 ILE 107 HA -0.04 0.12 0.27 -0.75 4.18 3.77 1mx3A1 ILE 107 HB -0.12 0.11 -0.00 -0.04 1.89 1.84 1mx3A1 ILE 107 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.27 1mx3A1 ILE 107 HG13 -0.04 0.06 -0.04 -0.04 1.21 1.16 1mx3A1 ILE 107 HG23 -0.06 0.04 -0.03 -0.04 0.93 0.84 1mx3A1 ILE 107 HD13 0.13 -0.03 0.10 -0.04 0.88 1.05 1mx3A1 LYS 108 H 0.00 0.03 -0.26 -0.55 8.42 7.64 1mx3A1 LYS 108 HA -0.01 0.17 0.46 -0.75 4.32 4.19 1mx3A1 LYS 108 HB2 0.00 -0.02 0.09 -0.04 1.87 1.91 1mx3A1 LYS 108 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1mx3A1 LYS 108 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.35 1mx3A1 LYS 108 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1mx3A1 LYS 108 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1mx3A1 LYS 108 HD3 0.00 0.05 -0.01 -0.04 1.68 1.67 1mx3A1 LYS 108 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.91 1mx3A1 LYS 108 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1mx3A1 SER 109 H -0.01 0.08 -0.15 -0.55 8.46 7.83 1mx3A1 SER 109 HA -0.01 0.12 0.48 -0.75 4.49 4.33 1mx3A1 SER 109 HB2 -0.00 0.05 0.05 -0.04 3.95 4.02 1mx3A1 SER 109 HB3 -0.00 -0.07 0.10 -0.04 3.93 3.91 1mx3A1 ALA 110 H -0.02 0.39 -0.17 -0.55 8.40 8.05 1mx3A1 ALA 110 HA -0.04 0.06 0.33 -0.75 4.34 3.94 1mx3A1 ALA 110 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.29 1mx3A1 GLY 111 H -0.03 0.42 -0.32 -0.55 8.43 7.94 1mx3A1 GLY 111 HA2 -0.04 0.09 0.33 -0.51 4.01 3.88 1mx3A1 GLY 111 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 1mx3A1 ASP 112 H -0.02 0.18 -0.40 -0.55 8.40 7.61 1mx3A1 ASP 112 HA -0.01 0.05 0.50 -0.75 4.63 4.41 1mx3A1 ASP 112 HB2 -0.01 0.08 0.17 -0.04 2.71 2.91 1mx3A1 ASP 112 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.66 1mx3A1 LEU 113 H -0.01 0.45 -0.19 -0.55 8.37 8.07 1mx3A1 LEU 113 HA -0.00 0.06 0.51 -0.75 4.35 4.17 1mx3A1 LEU 113 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.64 1mx3A1 LEU 113 HB3 0.00 0.08 0.09 -0.04 1.64 1.77 1mx3A1 LEU 113 HG 0.00 0.00 -0.01 -0.04 1.64 1.59 1mx3A1 LEU 113 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1mx3A1 LEU 113 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1mx3A1 GLY 114 H -0.02 0.17 -0.98 -0.55 8.43 7.06 1mx3A1 GLY 114 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 1mx3A1 GLY 114 HA3 -0.02 0.03 0.38 -0.51 4.01 3.90 1mx3A1 ILE 115 H -0.04 0.78 -0.12 -0.55 8.25 8.32 1mx3A1 ILE 115 HA -0.05 0.31 0.87 -0.75 4.18 4.55 1mx3A1 ILE 115 HB -0.07 -0.19 -0.05 -0.04 1.89 1.54 1mx3A1 ILE 115 HG12 -0.05 0.35 -0.29 -0.04 1.49 1.45 1mx3A1 ILE 115 HG13 -0.03 0.09 -0.44 -0.04 1.21 0.78 1mx3A1 ILE 115 HG23 -0.12 -0.04 -0.49 -0.04 0.93 0.24 1mx3A1 ILE 115 HD13 -0.08 -0.06 -0.15 -0.04 0.88 0.56 1mx3A1 ALA 116 H -0.06 0.61 0.18 -0.55 8.40 8.58 1mx3A1 ALA 116 HA -0.07 0.05 0.51 -0.75 4.34 4.07 1mx3A1 ALA 116 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 1mx3A1 VAL 117 H -0.11 0.14 0.21 -0.55 8.24 7.93 1mx3A1 VAL 117 HA -0.11 0.32 1.04 -0.75 4.13 4.62 1mx3A1 VAL 117 HB -0.17 -0.02 0.00 -0.04 2.12 1.89 1mx3A1 VAL 117 HG13 -0.10 0.03 -0.23 -0.04 0.97 0.64 1mx3A1 VAL 117 HG23 -0.21 -0.02 -0.00 -0.04 0.95 0.68 1mx3A1 CYS 118 H -0.10 0.60 0.40 -0.55 8.50 8.85 1mx3A1 CYS 118 HA -0.13 0.17 1.09 -0.75 4.58 4.95 1mx3A1 CYS 118 HB2 -0.07 -0.01 0.01 -0.04 2.97 2.86 1mx3A1 CYS 118 HB3 -0.06 0.02 0.01 -0.04 2.97 2.89 1mx3A1 ASN 119 H -0.05 0.44 0.34 -0.55 8.53 8.71 1mx3A1 ASN 119 HA -0.01 0.25 0.88 -0.75 4.76 5.12 1mx3A1 ASN 119 HB2 0.09 0.15 0.22 -0.04 2.88 3.31 1mx3A1 ASN 119 HB3 0.12 -0.05 -0.17 -0.04 2.79 2.65 1mx3A1 ASN 119 HD21 0.16 -0.10 0.01 -0.04 7.03 7.05 1mx3A1 ASN 119 HD22 0.20 0.38 0.17 -0.04 7.74 8.45 1mx3A1 VAL 120 H 0.01 0.91 0.26 -0.55 8.24 8.87 1mx3A1 VAL 120 HA 0.00 0.18 0.84 -0.75 4.13 4.39 1mx3A1 VAL 120 HB -0.00 -0.11 0.22 -0.04 2.12 2.18 1mx3A1 VAL 120 HG13 0.01 -0.06 0.02 -0.04 0.97 0.90 1mx3A1 VAL 120 HG23 -0.03 0.11 -0.07 -0.04 0.95 0.92 1mx3A1 PRO 121 HA 0.03 0.04 0.53 -0.51 4.44 4.53 1mx3A1 PRO 121 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1mx3A1 PRO 121 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1mx3A1 PRO 121 HG2 0.02 0.12 0.03 -0.04 2.03 2.16 1mx3A1 PRO 121 HG3 0.05 0.07 -0.02 -0.04 2.03 2.08 1mx3A1 PRO 121 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1mx3A1 PRO 121 HD3 0.01 0.39 -0.16 -0.04 3.65 3.85 1mx3A1 ALA 122 H 0.02 0.14 -0.12 -0.55 8.40 7.89 1mx3A1 ALA 122 HA 0.02 0.22 0.93 -0.75 4.34 4.75 1mx3A1 ALA 122 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 1mx3A1 ALA 123 H 0.03 0.13 -0.08 -0.55 8.40 7.93 1mx3A1 ALA 123 HA 0.03 0.11 0.33 -0.75 4.34 4.06 1mx3A1 ALA 123 HB3 0.07 0.04 0.05 -0.04 1.41 1.52 1mx3A1 SER 124 H 0.08 0.13 -0.26 -0.55 8.46 7.85 1mx3A1 SER 124 HA 0.07 0.23 1.00 -0.75 4.49 5.04 1mx3A1 SER 124 HB2 0.17 -0.03 0.05 -0.04 3.95 4.10 1mx3A1 SER 124 HB3 0.22 -0.02 0.25 -0.04 3.93 4.33 1mx3A1 VAL 125 H 0.03 0.44 -0.19 -0.55 8.24 7.97 1mx3A1 VAL 125 HA 0.01 0.01 0.33 -0.75 4.13 3.73 1mx3A1 VAL 125 HB -0.00 0.04 0.11 -0.04 2.12 2.23 1mx3A1 VAL 125 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.61 1mx3A1 VAL 125 HG23 0.01 0.01 0.09 -0.04 0.95 1.01 1mx3A1 GLU 126 H -0.00 0.20 -0.08 -0.55 8.60 8.16 1mx3A1 GLU 126 HA -0.02 0.09 0.42 -0.75 4.29 4.02 1mx3A1 GLU 126 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 1mx3A1 GLU 126 HB3 -0.02 0.07 -0.00 -0.04 1.99 1.99 1mx3A1 GLU 126 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.24 1mx3A1 GLU 126 HG3 -0.01 0.07 0.01 -0.04 2.34 2.36 1mx3A1 GLU 127 H -0.00 0.07 -0.28 -0.55 8.60 7.84 1mx3A1 GLU 127 HA -0.05 0.06 0.40 -0.75 4.29 3.95 1mx3A1 GLU 127 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1mx3A1 GLU 127 HB3 -0.05 0.25 -0.14 -0.04 1.99 2.01 1mx3A1 GLU 127 HG2 -0.12 0.00 -0.23 -0.04 2.34 1.96 1mx3A1 GLU 127 HG3 -0.09 0.02 -0.05 -0.04 2.34 2.17 1mx3A1 THR 128 H 0.02 0.49 -0.19 -0.55 8.28 8.05 1mx3A1 THR 128 HA -0.00 0.06 0.33 -0.75 4.39 4.03 1mx3A1 THR 128 HB 0.03 0.08 0.10 -0.04 4.32 4.49 1mx3A1 THR 128 HG23 0.05 -0.04 -0.07 -0.04 1.22 1.13 1mx3A1 ALA 129 H -0.03 0.49 -0.10 -0.55 8.40 8.22 1mx3A1 ALA 129 HA -0.07 0.00 0.42 -0.75 4.34 3.95 1mx3A1 ALA 129 HB3 -0.06 0.03 0.01 -0.04 1.41 1.34 1mx3A1 ASP 130 H -0.04 0.65 -0.18 -0.55 8.40 8.28 1mx3A1 ASP 130 HA -0.03 0.04 0.42 -0.75 4.63 4.30 1mx3A1 ASP 130 HB2 -0.05 0.13 0.15 -0.04 2.71 2.89 1mx3A1 ASP 130 HB3 -0.04 -0.04 0.01 -0.04 2.70 2.59 1mx3A1 SER 131 H -0.08 0.49 -0.21 -0.55 8.46 8.12 1mx3A1 SER 131 HA -0.18 0.05 0.51 -0.75 4.49 4.11 1mx3A1 SER 131 HB2 -0.12 0.07 0.20 -0.04 3.95 4.06 1mx3A1 SER 131 HB3 -0.28 -0.14 0.03 -0.04 3.93 3.49 1mx3A1 THR 132 H -0.08 0.53 -0.23 -0.55 8.28 7.96 1mx3A1 THR 132 HA -0.07 -0.05 0.38 -0.75 4.39 3.90 1mx3A1 THR 132 HB -0.00 0.19 0.16 -0.04 4.32 4.62 1mx3A1 THR 132 HG23 0.14 -0.03 -0.14 -0.04 1.22 1.15 1mx3A1 LEU 133 H -0.07 0.61 -0.11 -0.55 8.37 8.25 1mx3A1 LEU 133 HA -0.11 0.02 0.37 -0.75 4.35 3.87 1mx3A1 LEU 133 HB2 -0.05 0.10 0.14 -0.04 1.64 1.78 1mx3A1 LEU 133 HB3 -0.09 0.01 -0.07 -0.04 1.64 1.45 1mx3A1 LEU 133 HG 0.01 0.00 -0.05 -0.04 1.64 1.56 1mx3A1 LEU 133 HD13 -0.30 -0.00 -0.08 -0.04 0.93 0.51 1mx3A1 LEU 133 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.80 1mx3A1 CYS 134 H -0.11 0.36 -0.48 -0.55 8.50 7.73 1mx3A1 CYS 134 HA -0.06 0.03 0.40 -0.75 4.58 4.20 1mx3A1 CYS 134 HB2 -0.09 0.11 0.14 -0.04 2.97 3.09 1mx3A1 CYS 134 HB3 -0.18 0.12 0.17 -0.04 2.97 3.04 1mx3A1 HIS 135 H -0.10 0.56 -0.12 -0.55 8.41 8.20 1mx3A1 HIS 135 HA -0.15 0.00 0.40 -0.75 4.63 4.13 1mx3A1 HIS 135 HB2 -0.08 0.12 0.14 -0.04 3.26 3.40 1mx3A1 HIS 135 HB3 -0.11 -0.03 -0.04 -0.04 3.20 2.97 1mx3A1 HIS 135 HD2 -0.11 -0.00 -0.15 -0.04 6.97 6.66 1mx3A1 HIS 135 HE1 -0.07 -0.12 -0.25 -0.04 7.75 7.27 1mx3A1 ILE 136 H -0.01 0.54 -0.19 -0.55 8.25 8.04 1mx3A1 ILE 136 HA -0.03 0.03 0.36 -0.75 4.18 3.79 1mx3A1 ILE 136 HB -0.08 0.07 0.11 -0.04 1.89 1.95 1mx3A1 ILE 136 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.31 1mx3A1 ILE 136 HG13 -0.02 0.10 -0.02 -0.04 1.21 1.23 1mx3A1 ILE 136 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 1mx3A1 ILE 136 HD13 -0.14 -0.03 -0.16 -0.04 0.88 0.51 1mx3A1 LEU 137 H -0.07 0.65 -0.14 -0.55 8.37 8.26 1mx3A1 LEU 137 HA 0.01 0.05 0.45 -0.75 4.35 4.11 1mx3A1 LEU 137 HB2 -0.06 0.08 0.14 -0.04 1.64 1.75 1mx3A1 LEU 137 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 1mx3A1 LEU 137 HG -0.26 0.17 0.08 -0.04 1.64 1.59 1mx3A1 LEU 137 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.74 1mx3A1 LEU 137 HD23 -0.35 -0.01 -0.02 -0.04 0.89 0.47 1mx3A1 ASN 138 H -0.08 0.54 -0.24 -0.55 8.53 8.20 1mx3A1 ASN 138 HA -0.12 -0.14 0.45 -0.75 4.76 4.19 1mx3A1 ASN 138 HB2 -0.17 0.14 0.16 -0.04 2.88 2.96 1mx3A1 ASN 138 HB3 -0.39 -0.06 -0.04 -0.04 2.79 2.26 1mx3A1 ASN 138 HD21 -0.06 -0.05 -0.08 -0.04 7.03 6.81 1mx3A1 ASN 138 HD22 0.00 0.03 -0.24 -0.04 7.74 7.49 1mx3A1 LEU 139 H -0.23 0.45 -0.28 -0.55 8.37 7.76 1mx3A1 LEU 139 HA -0.30 0.05 0.47 -0.75 4.35 3.81 1mx3A1 LEU 139 HB2 -0.64 0.11 0.10 -0.04 1.64 1.18 1mx3A1 LEU 139 HB3 -1.61 0.04 -0.08 -0.04 1.64 -0.04 1mx3A1 LEU 139 HG -0.31 0.07 -0.05 -0.04 1.64 1.32 1mx3A1 LEU 139 HD13 -0.20 -0.03 -0.17 -0.04 0.93 0.48 1mx3A1 LEU 139 HD23 -0.08 -0.01 -0.20 -0.04 0.89 0.56 1mx3A1 TYR 140 H -0.03 0.36 -0.09 -0.55 8.29 7.97 1mx3A1 TYR 140 HA 0.04 0.19 0.61 -0.75 4.56 4.65 1mx3A1 TYR 140 HB2 -0.03 -0.01 0.13 -0.04 3.06 3.11 1mx3A1 TYR 140 HB3 0.03 0.06 -0.04 -0.04 2.98 2.99 1mx3A1 TYR 140 HD2 0.08 0.09 -0.08 -0.04 7.15 7.20 1mx3A1 TYR 140 HE2 0.27 -0.02 -0.09 -0.04 6.85 6.97 1mx3A1 ARG 141 H 0.06 0.64 0.01 -0.55 8.46 8.61 1mx3A1 ARG 141 HA 0.10 0.20 0.83 -0.75 4.34 4.71 1mx3A1 ARG 141 HB2 0.03 0.04 0.08 -0.04 1.90 2.01 1mx3A1 ARG 141 HB3 0.05 -0.06 0.09 -0.04 1.80 1.84 1mx3A1 ARG 141 HG2 0.08 -0.02 -0.05 -0.04 1.67 1.64 1mx3A1 ARG 141 HG3 0.05 -0.08 0.02 -0.04 1.67 1.62 1mx3A1 ARG 141 HD2 0.06 -0.05 0.00 -0.04 3.22 3.19 1mx3A1 ARG 141 HD3 0.06 -0.04 0.03 -0.04 3.22 3.22 1mx3A1 ARG 142 H 0.04 0.30 -0.32 -0.55 8.46 7.92 1mx3A1 ARG 142 HA 0.09 0.20 0.37 -0.75 4.34 4.25 1mx3A1 ARG 142 HB2 0.18 0.12 -0.04 -0.04 1.90 2.12 1mx3A1 ARG 142 HB3 0.40 -0.12 0.13 -0.04 1.80 2.17 1mx3A1 ARG 142 HG2 0.36 0.15 -0.18 -0.04 1.67 1.95 1mx3A1 ARG 142 HG3 0.18 0.00 -0.51 -0.04 1.67 1.30 1mx3A1 ARG 142 HD2 0.16 0.05 -0.37 -0.04 3.22 3.02 1mx3A1 ARG 142 HD3 0.16 -0.03 -0.22 -0.04 3.22 3.09 1mx3A1 ALA 143 H -0.02 0.12 -0.22 -0.55 8.40 7.73 1mx3A1 ALA 143 HA 0.04 0.15 0.37 -0.75 4.34 4.14 1mx3A1 ALA 143 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1mx3A1 THR 144 H -0.18 0.13 -0.07 -0.55 8.28 7.60 1mx3A1 THR 144 HA -0.05 0.08 0.43 -0.75 4.39 4.09 1mx3A1 THR 144 HB -0.56 0.03 0.03 -0.04 4.32 3.79 1mx3A1 THR 144 HG23 -0.16 0.01 -0.08 -0.04 1.22 0.96 1mx3A1 TRP 145 H -0.05 0.14 -0.28 -0.55 7.97 7.24 1mx3A1 TRP 145 HA 0.03 0.04 0.51 -0.75 4.62 4.46 1mx3A1 TRP 145 HB2 0.02 0.12 0.09 -0.04 3.23 3.42 1mx3A1 TRP 145 HB3 0.02 0.08 0.03 -0.04 3.23 3.32 1mx3A1 TRP 145 HD1 0.03 -0.02 -0.02 -0.04 7.22 7.17 1mx3A1 TRP 145 HE1 0.05 0.05 -0.09 -0.04 10.20 10.16 1mx3A1 TRP 145 HE3 0.01 0.07 0.03 -0.04 7.59 7.65 1mx3A1 TRP 145 HZ2 0.02 -0.09 -0.50 -0.04 7.44 6.83 1mx3A1 TRP 145 HZ3 -0.02 0.17 0.03 -0.04 7.13 7.27 1mx3A1 TRP 145 HH2 0.01 0.03 -0.04 -0.04 7.19 7.14 1mx3A1 LEU 146 H 0.19 0.56 -0.11 -0.55 8.37 8.46 1mx3A1 LEU 146 HA 0.12 0.09 0.48 -0.75 4.35 4.29 1mx3A1 LEU 146 HB2 0.11 0.04 0.15 -0.04 1.64 1.89 1mx3A1 LEU 146 HB3 0.09 -0.08 -0.03 -0.04 1.64 1.58 1mx3A1 LEU 146 HG 0.15 0.13 0.06 -0.04 1.64 1.94 1mx3A1 LEU 146 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1mx3A1 LEU 146 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 1mx3A1 HIS 147 H 0.18 0.50 -0.13 -0.55 8.41 8.41 1mx3A1 HIS 147 HA 0.03 0.05 0.47 -0.75 4.63 4.42 1mx3A1 HIS 147 HB2 0.01 0.03 0.13 -0.04 3.26 3.40 1mx3A1 HIS 147 HB3 0.01 0.09 0.19 -0.04 3.20 3.44 1mx3A1 HIS 147 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 1mx3A1 HIS 147 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1mx3A1 GLN 148 H 0.15 0.46 -0.18 -0.55 8.47 8.35 1mx3A1 GLN 148 HA -0.03 -0.00 0.43 -0.75 4.36 4.00 1mx3A1 GLN 148 HB2 0.17 0.12 0.17 -0.04 2.15 2.58 1mx3A1 GLN 148 HB3 0.08 -0.04 0.04 -0.04 2.02 2.07 1mx3A1 GLN 148 HG2 0.12 -0.09 0.06 -0.04 2.40 2.45 1mx3A1 GLN 148 HG3 0.15 0.54 0.21 -0.04 2.39 3.25 1mx3A1 GLN 148 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1mx3A1 GLN 148 HE22 0.04 -0.04 0.02 -0.04 7.69 7.68 1mx3A1 ALA 149 H 0.08 0.60 -0.15 -0.55 8.40 8.39 1mx3A1 ALA 149 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 1mx3A1 ALA 149 HB3 0.04 0.05 0.12 -0.04 1.41 1.59 1mx3A1 LEU 150 H -0.03 0.37 -0.53 -0.55 8.37 7.63 1mx3A1 LEU 150 HA -0.03 0.11 0.57 -0.75 4.35 4.25 1mx3A1 LEU 150 HB2 -0.10 0.18 0.21 -0.04 1.64 1.89 1mx3A1 LEU 150 HB3 -0.07 -0.09 0.04 -0.04 1.64 1.49 1mx3A1 LEU 150 HG 0.01 0.11 0.03 -0.04 1.64 1.75 1mx3A1 LEU 150 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.87 1mx3A1 LEU 150 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 1mx3A1 ARG 151 H -0.13 0.36 -0.08 -0.55 8.46 8.06 1mx3A1 ARG 151 HA -0.10 0.02 0.51 -0.75 4.34 4.01 1mx3A1 ARG 151 HB2 -0.09 0.11 0.24 -0.04 1.90 2.11 1mx3A1 ARG 151 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.68 1mx3A1 ARG 151 HG2 -0.52 0.10 0.01 -0.04 1.67 1.22 1mx3A1 ARG 151 HG3 -0.12 -0.07 0.00 -0.04 1.67 1.44 1mx3A1 ARG 151 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.16 1mx3A1 ARG 151 HD3 -0.11 0.03 0.05 -0.04 3.22 3.16 1mx3A1 GLU 152 H -0.03 0.41 -0.30 -0.55 8.60 8.13 1mx3A1 GLU 152 HA -0.02 0.09 0.60 -0.75 4.29 4.21 1mx3A1 GLU 152 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1mx3A1 GLU 152 HB3 -0.00 -0.06 0.14 -0.04 1.99 2.03 1mx3A1 GLU 152 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 1mx3A1 GLU 152 HG3 -0.01 0.32 0.04 -0.04 2.34 2.65 1mx3A1 GLY 153 H -0.03 0.31 -0.58 -0.55 8.43 7.58 1mx3A1 GLY 153 HA2 -0.01 0.03 0.23 -0.51 4.01 3.74 1mx3A1 GLY 153 HA3 -0.01 0.07 0.59 -0.51 4.01 4.16 1mx3A1 THR 154 H -0.01 0.44 0.01 -0.55 8.28 8.17 1mx3A1 THR 154 HA -0.00 -0.02 0.40 -0.75 4.39 4.02 1mx3A1 THR 154 HB 0.00 -0.03 -0.10 -0.04 4.32 4.16 1mx3A1 THR 154 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 1mx3A1 ARG 155 H -0.00 0.13 0.20 -0.55 8.46 8.24 1mx3A1 ARG 155 HA 0.00 0.16 0.80 -0.75 4.34 4.55 1mx3A1 ARG 155 HB2 -0.00 0.13 0.05 -0.04 1.90 2.04 1mx3A1 ARG 155 HB3 0.00 -0.05 0.18 -0.04 1.80 1.89 1mx3A1 ARG 155 HG2 0.00 -0.14 -0.18 -0.04 1.67 1.31 1mx3A1 ARG 155 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 1mx3A1 ARG 155 HD2 -0.00 0.06 -0.00 -0.04 3.22 3.23 1mx3A1 ARG 155 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1mx3A1 VAL 156 H 0.01 0.27 -0.00 -0.55 8.24 7.96 1mx3A1 VAL 156 HA 0.01 0.08 0.80 -0.75 4.13 4.27 1mx3A1 VAL 156 HB 0.01 0.03 0.13 -0.04 2.12 2.25 1mx3A1 VAL 156 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 1mx3A1 VAL 156 HG23 0.01 0.05 -0.26 -0.04 0.95 0.72 1mx3A1 GLN 157 H 0.01 0.14 -0.01 -0.55 8.47 8.06 1mx3A1 GLN 157 HA 0.01 0.23 0.75 -0.75 4.36 4.59 1mx3A1 GLN 157 HB2 0.00 0.02 -0.01 -0.04 2.15 2.12 1mx3A1 GLN 157 HB3 0.00 -0.05 0.08 -0.04 2.02 2.01 1mx3A1 GLN 157 HG2 0.00 0.04 0.04 -0.04 2.40 2.44 1mx3A1 GLN 157 HG3 0.00 0.01 -0.02 -0.04 2.39 2.35 1mx3A1 GLN 157 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 1mx3A1 GLN 157 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 1mx3A1 SER 158 H 0.01 0.01 0.10 -0.55 8.46 8.03 1mx3A1 SER 158 HA 0.01 0.32 0.88 -0.75 4.49 4.94 1mx3A1 SER 158 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 1mx3A1 SER 158 HB3 0.00 0.12 0.07 -0.04 3.93 4.07 1mx3A1 VAL 159 H 0.01 0.21 0.17 -0.55 8.24 8.08 1mx3A1 VAL 159 HA 0.01 0.16 0.42 -0.75 4.13 3.97 1mx3A1 VAL 159 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1mx3A1 VAL 159 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1mx3A1 VAL 159 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 1mx3A1 GLU 160 H 0.01 0.07 -0.09 -0.55 8.60 8.04 1mx3A1 GLU 160 HA 0.01 0.13 0.39 -0.75 4.29 4.07 1mx3A1 GLU 160 HB2 0.00 -0.09 0.08 -0.04 2.09 2.04 1mx3A1 GLU 160 HB3 0.00 0.09 -0.03 -0.04 1.99 2.02 1mx3A1 GLU 160 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1mx3A1 GLU 160 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 1mx3A1 GLN 161 H 0.01 -0.02 -0.34 -0.55 8.47 7.57 1mx3A1 GLN 161 HA 0.01 0.10 0.42 -0.75 4.36 4.13 1mx3A1 GLN 161 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1mx3A1 GLN 161 HB3 0.01 0.09 0.03 -0.04 2.02 2.10 1mx3A1 GLN 161 HG2 0.00 0.15 0.10 -0.04 2.40 2.62 1mx3A1 GLN 161 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1mx3A1 GLN 161 HE21 0.00 0.04 0.05 -0.04 6.97 7.02 1mx3A1 GLN 161 HE22 0.00 0.04 0.04 -0.04 7.69 7.73 1mx3A1 ILE 162 H 0.01 0.38 -0.24 -0.55 8.25 7.85 1mx3A1 ILE 162 HA 0.02 0.04 0.37 -0.75 4.18 3.86 1mx3A1 ILE 162 HB 0.02 0.06 0.16 -0.04 1.89 2.09 1mx3A1 ILE 162 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 1mx3A1 ILE 162 HG13 0.01 0.17 -0.12 -0.04 1.21 1.23 1mx3A1 ILE 162 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 1mx3A1 ILE 162 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1mx3A1 ARG 163 H 0.01 0.56 -0.11 -0.55 8.46 8.37 1mx3A1 ARG 163 HA 0.02 0.05 0.29 -0.75 4.34 3.96 1mx3A1 ARG 163 HB2 0.01 0.07 0.12 -0.04 1.90 2.07 1mx3A1 ARG 163 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1mx3A1 ARG 163 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 1mx3A1 ARG 163 HG3 0.01 0.13 0.05 -0.04 1.67 1.82 1mx3A1 ARG 163 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1mx3A1 ARG 163 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1mx3A1 GLU 164 H 0.01 0.36 -0.27 -0.55 8.60 8.15 1mx3A1 GLU 164 HA 0.00 0.05 0.51 -0.75 4.29 4.10 1mx3A1 GLU 164 HB2 0.00 -0.02 0.10 -0.04 2.09 2.14 1mx3A1 GLU 164 HB3 0.00 0.03 0.17 -0.04 1.99 2.15 1mx3A1 GLU 164 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.22 1mx3A1 GLU 164 HG3 -0.00 0.04 -0.20 -0.04 2.34 2.13 1mx3A1 VAL 165 H 0.01 0.58 -0.01 -0.55 8.24 8.27 1mx3A1 VAL 165 HA 0.01 0.04 0.43 -0.75 4.13 3.85 1mx3A1 VAL 165 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 1mx3A1 VAL 165 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 1mx3A1 VAL 165 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 1mx3A1 ALA 166 H 0.03 0.48 -0.27 -0.55 8.40 8.09 1mx3A1 ALA 166 HA 0.08 0.12 0.63 -0.75 4.34 4.42 1mx3A1 ALA 166 HB3 0.05 -0.03 0.05 -0.04 1.41 1.45 1mx3A1 SER 167 H 0.02 0.26 -0.68 -0.55 8.46 7.52 1mx3A1 SER 167 HA 0.03 -0.05 0.43 -0.75 4.49 4.13 1mx3A1 SER 167 HB2 0.00 0.08 0.28 -0.04 3.95 4.27 1mx3A1 SER 167 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 1mx3A1 GLY 168 H 0.04 0.09 0.20 -0.55 8.43 8.21 1mx3A1 GLY 168 HA2 0.05 -0.06 0.34 -0.51 4.01 3.83 1mx3A1 GLY 168 HA3 0.06 0.19 0.84 -0.51 4.01 4.59 1mx3A1 ALA 169 H 0.09 0.54 -0.04 -0.55 8.40 8.44 1mx3A1 ALA 169 HA 0.15 0.19 0.43 -0.75 4.34 4.36 1mx3A1 ALA 169 HB3 0.09 -0.04 0.09 -0.04 1.41 1.51 1mx3A1 ALA 170 H 0.23 0.55 0.39 -0.55 8.40 9.03 1mx3A1 ALA 170 HA 0.13 0.15 1.06 -0.75 4.34 4.93 1mx3A1 ALA 170 HB3 0.31 0.02 0.02 -0.04 1.41 1.71 1mx3A1 ARG 171 H 0.09 0.15 0.15 -0.55 8.46 8.30 1mx3A1 ARG 171 HA 0.01 0.02 0.61 -0.75 4.34 4.23 1mx3A1 ARG 171 HB2 0.02 -0.00 0.10 -0.04 1.90 1.97 1mx3A1 ARG 171 HB3 0.02 0.03 0.15 -0.04 1.80 1.97 1mx3A1 ARG 171 HG2 -0.04 0.12 -0.20 -0.04 1.67 1.52 1mx3A1 ARG 171 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 1mx3A1 ARG 171 HD2 0.00 0.02 0.01 -0.04 3.22 3.20 1mx3A1 ARG 171 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1mx3A1 ILE 172 H -0.12 0.09 0.17 -0.55 8.25 7.84 1mx3A1 ILE 172 HA -0.50 0.13 0.54 -0.75 4.18 3.60 1mx3A1 ILE 172 HB -0.29 0.00 0.14 -0.04 1.89 1.70 1mx3A1 ILE 172 HG12 -1.15 -0.01 -0.08 -0.04 1.49 0.20 1mx3A1 ILE 172 HG13 -0.31 0.11 -0.09 -0.04 1.21 0.89 1mx3A1 ILE 172 HG23 -1.30 0.00 -0.27 -0.04 0.93 -0.68 1mx3A1 ILE 172 HD13 -0.20 -0.02 -0.02 -0.04 0.88 0.60 1mx3A1 ARG 173 H -0.15 -0.01 0.04 -0.55 8.46 7.79 1mx3A1 ARG 173 HA -0.15 0.16 0.38 -0.75 4.34 3.97 1mx3A1 ARG 173 HB2 -0.07 0.03 0.16 -0.04 1.90 1.98 1mx3A1 ARG 173 HB3 -0.06 -0.06 0.11 -0.04 1.80 1.75 1mx3A1 ARG 173 HG2 -0.03 -0.04 -0.09 -0.04 1.67 1.47 1mx3A1 ARG 173 HG3 -0.04 0.09 0.08 -0.04 1.67 1.76 1mx3A1 ARG 173 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.17 1mx3A1 ARG 173 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 1mx3A1 GLY 174 H -0.06 0.58 0.30 -0.55 8.43 8.70 1mx3A1 GLY 174 HA2 0.00 -0.06 0.40 -0.51 4.01 3.85 1mx3A1 GLY 174 HA3 -0.01 0.12 0.74 -0.51 4.01 4.34 1mx3A1 GLU 175 H -0.11 0.67 -0.19 -0.55 8.60 8.42 1mx3A1 GLU 175 HA 0.09 0.05 0.52 -0.75 4.29 4.19 1mx3A1 GLU 175 HB2 -0.18 0.03 0.08 -0.04 2.09 1.98 1mx3A1 GLU 175 HB3 0.30 -0.10 0.01 -0.04 1.99 2.15 1mx3A1 GLU 175 HG2 -0.01 0.09 -0.05 -0.04 2.34 2.32 1mx3A1 GLU 175 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1mx3A1 THR 176 H 0.16 0.14 0.26 -0.55 8.28 8.30 1mx3A1 THR 176 HA 0.18 0.24 1.07 -0.75 4.39 5.12 1mx3A1 THR 176 HB 0.09 -0.01 0.36 -0.04 4.32 4.72 1mx3A1 THR 176 HG23 0.09 -0.01 -0.20 -0.04 1.22 1.06 1mx3A1 LEU 177 H 0.13 0.59 0.28 -0.55 8.37 8.83 1mx3A1 LEU 177 HA 0.00 0.20 0.96 -0.75 4.35 4.76 1mx3A1 LEU 177 HB2 -0.77 0.01 -0.02 -0.04 1.64 0.81 1mx3A1 LEU 177 HB3 -0.18 0.02 0.12 -0.04 1.64 1.56 1mx3A1 LEU 177 HG -0.09 -0.04 -0.38 -0.04 1.64 1.09 1mx3A1 LEU 177 HD13 -0.19 0.05 -0.13 -0.04 0.93 0.62 1mx3A1 LEU 177 HD23 -0.37 -0.02 -0.14 -0.04 0.89 0.32 1mx3A1 GLY 178 H 0.04 0.78 0.38 -0.55 8.43 9.09 1mx3A1 GLY 178 HA2 0.08 0.22 0.90 -0.51 4.01 4.69 1mx3A1 GLY 178 HA3 0.07 0.02 0.29 -0.51 4.01 3.88 1mx3A1 ILE 179 H 0.14 0.85 0.39 -0.55 8.25 9.08 1mx3A1 ILE 179 HA 0.14 0.18 0.87 -0.75 4.18 4.61 1mx3A1 ILE 179 HB 0.17 0.03 0.11 -0.04 1.89 2.16 1mx3A1 ILE 179 HG12 0.09 -0.04 -0.13 -0.04 1.49 1.36 1mx3A1 ILE 179 HG13 0.05 0.06 -0.23 -0.04 1.21 1.04 1mx3A1 ILE 179 HG23 0.14 -0.06 -0.33 -0.04 0.93 0.63 1mx3A1 ILE 179 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 1mx3A1 ILE 180 H 0.12 0.67 0.33 -0.55 8.25 8.83 1mx3A1 ILE 180 HA 0.22 0.16 0.95 -0.75 4.18 4.76 1mx3A1 ILE 180 HB 0.08 -0.08 0.27 -0.04 1.89 2.12 1mx3A1 ILE 180 HG12 0.20 -0.00 -0.09 -0.04 1.49 1.56 1mx3A1 ILE 180 HG13 0.11 0.08 -0.23 -0.04 1.21 1.13 1mx3A1 ILE 180 HG23 0.20 -0.02 -0.05 -0.04 0.93 1.02 1mx3A1 ILE 180 HD13 0.07 0.00 -0.10 -0.04 0.88 0.81 1mx3A1 GLY 181 H 0.15 0.58 0.15 -0.55 8.43 8.76 1mx3A1 GLY 181 HA2 0.07 -0.04 0.39 -0.51 4.01 3.92 1mx3A1 GLY 181 HA3 0.08 0.09 0.59 -0.51 4.01 4.26 1mx3A1 LEU 182 H 0.01 0.14 -0.02 -0.55 8.37 7.96 1mx3A1 LEU 182 HA -0.11 0.16 0.78 -0.75 4.35 4.43 1mx3A1 LEU 182 HB2 -0.50 -0.00 -0.12 -0.04 1.64 0.98 1mx3A1 LEU 182 HB3 -0.46 -0.01 0.10 -0.04 1.64 1.24 1mx3A1 LEU 182 HG -0.31 0.02 -0.12 -0.04 1.64 1.19 1mx3A1 LEU 182 HD13 -0.28 0.01 -0.27 -0.04 0.93 0.35 1mx3A1 LEU 182 HD23 -1.07 0.01 -0.12 -0.04 0.89 -0.32 1mx3A1 GLY 183 H -0.03 0.21 -0.36 -0.55 8.43 7.70 1mx3A1 GLY 183 HA2 -0.05 0.26 0.66 -0.51 4.01 4.38 1mx3A1 GLY 183 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1mx3A1 ARG 184 H -0.02 0.16 0.12 -0.55 8.46 8.17 1mx3A1 ARG 184 HA -0.04 0.17 0.38 -0.75 4.34 4.09 1mx3A1 ARG 184 HB2 -0.01 -0.07 0.16 -0.04 1.90 1.94 1mx3A1 ARG 184 HB3 -0.02 0.04 0.04 -0.04 1.80 1.82 1mx3A1 ARG 184 HG2 -0.02 0.08 0.03 -0.04 1.67 1.72 1mx3A1 ARG 184 HG3 -0.01 -0.06 0.10 -0.04 1.67 1.65 1mx3A1 ARG 184 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1mx3A1 ARG 184 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1mx3A1 VAL 185 H -0.04 0.09 -0.03 -0.55 8.24 7.72 1mx3A1 VAL 185 HA -0.09 0.14 0.46 -0.75 4.13 3.89 1mx3A1 VAL 185 HB -0.01 0.01 0.04 -0.04 2.12 2.13 1mx3A1 VAL 185 HG13 -0.13 0.03 -0.15 -0.04 0.97 0.67 1mx3A1 VAL 185 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1mx3A1 GLY 186 H -0.11 -0.00 -0.26 -0.55 8.43 7.51 1mx3A1 GLY 186 HA2 -0.42 0.06 0.29 -0.51 4.01 3.43 1mx3A1 GLY 186 HA3 -0.12 0.18 0.32 -0.51 4.01 3.87 1mx3A1 GLN 187 H -0.12 0.55 -0.37 -0.55 8.47 7.98 1mx3A1 GLN 187 HA -0.13 0.06 0.37 -0.75 4.36 3.90 1mx3A1 GLN 187 HB2 -0.09 0.10 0.07 -0.04 2.15 2.19 1mx3A1 GLN 187 HB3 -0.08 -0.01 -0.07 -0.04 2.02 1.82 1mx3A1 GLN 187 HG2 -0.16 -0.02 -0.05 -0.04 2.40 2.13 1mx3A1 GLN 187 HG3 -0.16 0.02 -0.16 -0.04 2.39 2.05 1mx3A1 GLN 187 HE21 -0.07 -0.08 -0.06 -0.04 6.97 6.72 1mx3A1 GLN 187 HE22 -0.11 0.30 -0.00 -0.04 7.69 7.83 1mx3A1 ALA 188 H -0.10 0.37 -0.22 -0.55 8.40 7.90 1mx3A1 ALA 188 HA -0.05 0.06 0.40 -0.75 4.34 4.00 1mx3A1 ALA 188 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 1mx3A1 VAL 189 H -0.18 0.52 -0.23 -0.55 8.24 7.80 1mx3A1 VAL 189 HA -0.08 0.03 0.43 -0.75 4.13 3.75 1mx3A1 VAL 189 HB -0.30 0.10 0.09 -0.04 2.12 1.97 1mx3A1 VAL 189 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 1mx3A1 VAL 189 HG23 -0.27 0.02 -0.00 -0.04 0.95 0.65 1mx3A1 ALA 190 H -0.10 0.53 -0.15 -0.55 8.40 8.13 1mx3A1 ALA 190 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1mx3A1 ALA 190 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1mx3A1 LEU 191 H -0.03 0.46 -0.23 -0.55 8.37 8.02 1mx3A1 LEU 191 HA 0.01 0.09 0.41 -0.75 4.35 4.11 1mx3A1 LEU 191 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 1mx3A1 LEU 191 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1mx3A1 LEU 191 HG -0.03 0.10 0.05 -0.04 1.64 1.72 1mx3A1 LEU 191 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 1mx3A1 LEU 191 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1mx3A1 ARG 192 H 0.01 0.37 -0.22 -0.55 8.46 8.07 1mx3A1 ARG 192 HA 0.10 0.05 0.50 -0.75 4.34 4.23 1mx3A1 ARG 192 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 1mx3A1 ARG 192 HB3 0.17 -0.04 -0.01 -0.04 1.80 1.87 1mx3A1 ARG 192 HG2 0.06 -0.03 0.00 -0.04 1.67 1.66 1mx3A1 ARG 192 HG3 0.02 0.02 0.03 -0.04 1.67 1.71 1mx3A1 ARG 192 HD2 -0.02 0.06 -0.16 -0.04 3.22 3.06 1mx3A1 ARG 192 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.04 1mx3A1 ALA 193 H 0.05 0.70 -0.09 -0.55 8.40 8.52 1mx3A1 ALA 193 HA 0.27 -0.02 0.33 -0.75 4.34 4.16 1mx3A1 ALA 193 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1mx3A1 LYS 194 H 0.11 0.46 -0.29 -0.55 8.42 8.14 1mx3A1 LYS 194 HA 0.14 0.12 0.42 -0.75 4.32 4.25 1mx3A1 LYS 194 HB2 0.06 0.16 0.13 -0.04 1.87 2.18 1mx3A1 LYS 194 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.75 1mx3A1 LYS 194 HG2 0.07 -0.02 0.10 -0.04 1.46 1.57 1mx3A1 LYS 194 HG3 0.06 0.13 0.09 -0.04 1.46 1.70 1mx3A1 LYS 194 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1mx3A1 LYS 194 HD3 0.03 -0.05 0.03 -0.04 1.68 1.66 1mx3A1 LYS 194 HE2 0.05 -0.01 0.07 -0.04 2.99 3.05 1mx3A1 LYS 194 HE3 0.04 -0.08 -0.05 -0.04 2.99 2.86 1mx3A1 ALA 195 H 0.12 0.36 -0.32 -0.55 8.40 8.01 1mx3A1 ALA 195 HA -0.04 0.05 0.45 -0.75 4.34 4.05 1mx3A1 ALA 195 HB3 -0.13 0.03 0.11 -0.04 1.41 1.38 1mx3A1 PHE 196 H 0.37 0.46 -0.36 -0.55 8.34 8.26 1mx3A1 PHE 196 HA -0.04 0.14 0.75 -0.75 4.62 4.71 1mx3A1 PHE 196 HB2 0.11 0.09 0.05 -0.04 3.15 3.35 1mx3A1 PHE 196 HB3 -0.15 -0.07 0.10 -0.04 3.06 2.90 1mx3A1 PHE 196 HD2 0.03 0.10 0.02 -0.04 7.28 7.39 1mx3A1 PHE 196 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.27 1mx3A1 PHE 196 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.18 1mx3A1 GLY 197 H 0.09 0.46 -0.26 -0.55 8.43 8.17 1mx3A1 GLY 197 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 1mx3A1 GLY 197 HA3 -0.04 0.02 0.63 -0.51 4.01 4.11 1mx3A1 PHE 198 H 0.23 0.21 -0.10 -0.55 8.34 8.12 1mx3A1 PHE 198 HA 0.01 0.20 0.46 -0.75 4.62 4.53 1mx3A1 PHE 198 HB2 0.04 0.06 -0.13 -0.04 3.15 3.09 1mx3A1 PHE 198 HB3 0.03 -0.02 -0.25 -0.04 3.06 2.78 1mx3A1 PHE 198 HD2 -0.01 0.10 -0.16 -0.04 7.28 7.18 1mx3A1 PHE 198 HE2 -0.21 -0.02 -0.14 -0.04 7.38 6.97 1mx3A1 PHE 198 HZ -0.49 0.00 -0.12 -0.04 7.32 6.66 1mx3A1 ASN 199 H 0.19 0.77 0.24 -0.55 8.53 9.19 1mx3A1 ASN 199 HA 0.10 0.10 0.82 -0.75 4.76 5.03 1mx3A1 ASN 199 HB2 0.08 0.07 0.07 -0.04 2.88 3.06 1mx3A1 ASN 199 HB3 0.11 -0.08 0.18 -0.04 2.79 2.96 1mx3A1 ASN 199 HD21 0.04 -0.04 -0.07 -0.04 7.03 6.92 1mx3A1 ASN 199 HD22 0.07 0.00 -0.03 -0.04 7.74 7.74 1mx3A1 VAL 200 H 0.10 0.18 0.06 -0.55 8.24 8.04 1mx3A1 VAL 200 HA 0.08 0.43 1.14 -0.75 4.13 5.03 1mx3A1 VAL 200 HB 0.08 -0.01 0.15 -0.04 2.12 2.30 1mx3A1 VAL 200 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 1mx3A1 VAL 200 HG23 0.07 0.05 -0.13 -0.04 0.95 0.90 1mx3A1 LEU 201 H 0.09 0.75 0.39 -0.55 8.37 9.05 1mx3A1 LEU 201 HA 0.07 0.31 0.97 -0.75 4.35 4.95 1mx3A1 LEU 201 HB2 0.06 -0.04 -0.01 -0.04 1.64 1.61 1mx3A1 LEU 201 HB3 -0.00 -0.07 -0.06 -0.04 1.64 1.47 1mx3A1 LEU 201 HG 0.05 0.05 -0.23 -0.04 1.64 1.46 1mx3A1 LEU 201 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 1mx3A1 LEU 201 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 1mx3A1 PHE 202 H -0.12 0.46 0.36 -0.55 8.34 8.50 1mx3A1 PHE 202 HA 0.07 0.27 0.90 -0.75 4.62 5.11 1mx3A1 PHE 202 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.10 1mx3A1 PHE 202 HB3 0.03 0.05 -0.24 -0.04 3.06 2.86 1mx3A1 PHE 202 HD2 0.01 0.01 -0.34 -0.04 7.28 6.92 1mx3A1 PHE 202 HE2 -0.00 0.01 -0.19 -0.04 7.38 7.15 1mx3A1 PHE 202 HZ 0.00 -0.10 -0.14 -0.04 7.32 7.05 1mx3A1 TYR 203 H 0.31 0.61 0.34 -0.55 8.29 8.99 1mx3A1 TYR 203 HA -0.10 0.27 0.82 -0.75 4.56 4.80 1mx3A1 TYR 203 HB2 -0.01 0.07 -0.14 -0.04 3.06 2.94 1mx3A1 TYR 203 HB3 0.05 -0.00 0.07 -0.04 2.98 3.06 1mx3A1 TYR 203 HD2 0.01 0.11 -0.21 -0.04 7.15 7.01 1mx3A1 TYR 203 HE2 0.00 0.16 -0.07 -0.04 6.85 6.90 1mx3A1 ASP 204 H -0.23 0.34 -0.06 -0.55 8.40 7.90 1mx3A1 ASP 204 HA -0.27 0.08 0.56 -0.75 4.63 4.25 1mx3A1 ASP 204 HB2 0.20 -0.04 -0.13 -0.04 2.71 2.69 1mx3A1 ASP 204 HB3 0.23 0.11 0.13 -0.04 2.70 3.12 1mx3A1 PRO 205 HA -0.23 0.17 0.44 -0.51 4.44 4.31 1mx3A1 PRO 205 HB2 -0.48 0.08 0.08 -0.04 2.28 1.92 1mx3A1 PRO 205 HB3 -0.21 0.06 0.13 -0.04 2.02 1.95 1mx3A1 PRO 205 HG2 -0.96 0.03 -0.02 -0.04 2.03 1.04 1mx3A1 PRO 205 HG3 -0.28 0.05 0.03 -0.04 2.03 1.79 1mx3A1 PRO 205 HD2 -0.38 0.05 0.13 -0.04 3.68 3.43 1mx3A1 PRO 205 HD3 -1.65 0.12 0.02 -0.04 3.65 2.10 1mx3A1 TYR 206 H -0.02 -0.06 -0.48 -0.55 8.29 7.17 1mx3A1 TYR 206 HA -0.01 0.29 0.88 -0.75 4.56 4.96 1mx3A1 TYR 206 HB2 -0.01 -0.07 -0.03 -0.04 3.06 2.91 1mx3A1 TYR 206 HB3 0.00 0.05 0.08 -0.04 2.98 3.07 1mx3A1 TYR 206 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.07 1mx3A1 TYR 206 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1mx3A1 LEU 207 H 0.05 0.23 -0.06 -0.55 8.37 8.04 1mx3A1 LEU 207 HA 0.07 0.08 0.61 -0.75 4.35 4.35 1mx3A1 LEU 207 HB2 0.12 0.05 0.06 -0.04 1.64 1.83 1mx3A1 LEU 207 HB3 0.06 0.04 0.08 -0.04 1.64 1.78 1mx3A1 LEU 207 HG 0.08 -0.14 0.02 -0.04 1.64 1.56 1mx3A1 LEU 207 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1mx3A1 LEU 207 HD23 0.04 0.00 -0.11 -0.04 0.89 0.77 1mx3A1 SER 208 H 0.04 0.07 0.16 -0.55 8.46 8.18 1mx3A1 SER 208 HA 0.03 0.12 0.50 -0.75 4.49 4.38 1mx3A1 SER 208 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 1mx3A1 SER 208 HB3 0.03 0.04 0.12 -0.04 3.93 4.07 1mx3A1 ASP 209 H 0.02 0.14 0.16 -0.55 8.40 8.17 1mx3A1 ASP 209 HA 0.04 0.05 0.52 -0.75 4.63 4.49 1mx3A1 ASP 209 HB2 0.02 -0.01 0.08 -0.04 2.71 2.76 1mx3A1 ASP 209 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 1mx3A1 GLY 210 H 0.05 0.11 0.16 -0.55 8.43 8.21 1mx3A1 GLY 210 HA2 0.04 0.03 0.37 -0.51 4.01 3.94 1mx3A1 GLY 210 HA3 0.03 0.30 0.82 -0.51 4.01 4.65 1mx3A1 VAL 211 H 0.07 0.36 -0.24 -0.55 8.24 7.87 1mx3A1 VAL 211 HA 0.03 0.10 0.33 -0.75 4.13 3.83 1mx3A1 VAL 211 HB -0.01 0.02 0.01 -0.04 2.12 2.10 1mx3A1 VAL 211 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1mx3A1 VAL 211 HG23 0.17 0.02 -0.02 -0.04 0.95 1.09 1mx3A1 GLU 212 H 0.16 0.00 -0.27 -0.55 8.60 7.95 1mx3A1 GLU 212 HA 0.19 0.10 0.30 -0.75 4.29 4.12 1mx3A1 GLU 212 HB2 0.25 0.29 -0.10 -0.04 2.09 2.48 1mx3A1 GLU 212 HB3 0.43 -0.05 -0.07 -0.04 1.99 2.26 1mx3A1 GLU 212 HG2 0.08 0.06 -0.15 -0.04 2.34 2.28 1mx3A1 GLU 212 HG3 0.04 0.05 -0.03 -0.04 2.34 2.37 1mx3A1 ARG 213 H 0.06 0.24 -0.35 -0.55 8.46 7.86 1mx3A1 ARG 213 HA 0.04 0.12 0.49 -0.75 4.34 4.24 1mx3A1 ARG 213 HB2 0.03 0.08 0.15 -0.04 1.90 2.12 1mx3A1 ARG 213 HB3 0.02 0.03 0.04 -0.04 1.80 1.86 1mx3A1 ARG 213 HG2 0.04 -0.19 0.08 -0.04 1.67 1.56 1mx3A1 ARG 213 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1mx3A1 ARG 213 HD2 0.03 0.06 -0.03 -0.04 3.22 3.24 1mx3A1 ARG 213 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 1mx3A1 ALA 214 H 0.03 0.27 -0.01 -0.55 8.40 8.14 1mx3A1 ALA 214 HA 0.01 0.06 0.36 -0.75 4.34 4.01 1mx3A1 ALA 214 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1mx3A1 LEU 215 H 0.02 0.13 -0.54 -0.55 8.37 7.43 1mx3A1 LEU 215 HA 0.00 0.16 0.66 -0.75 4.35 4.41 1mx3A1 LEU 215 HB2 -0.00 -0.02 -0.07 -0.04 1.64 1.51 1mx3A1 LEU 215 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 1mx3A1 LEU 215 HG -0.03 0.16 -0.00 -0.04 1.64 1.73 1mx3A1 LEU 215 HD13 -0.13 -0.04 -0.08 -0.04 0.93 0.65 1mx3A1 LEU 215 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1mx3A1 GLY 216 H 0.04 0.31 -0.26 -0.55 8.43 7.97 1mx3A1 GLY 216 HA2 0.04 0.00 0.35 -0.51 4.01 3.89 1mx3A1 GLY 216 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 1mx3A1 LEU 217 H 0.10 0.39 0.01 -0.55 8.37 8.32 1mx3A1 LEU 217 HA 0.10 0.25 0.90 -0.75 4.35 4.83 1mx3A1 LEU 217 HB2 0.29 -0.15 -0.12 -0.04 1.64 1.63 1mx3A1 LEU 217 HB3 0.26 0.05 -0.04 -0.04 1.64 1.88 1mx3A1 LEU 217 HG 0.04 0.06 -0.39 -0.04 1.64 1.32 1mx3A1 LEU 217 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.64 1mx3A1 LEU 217 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 1mx3A1 GLN 218 H 0.10 0.52 0.27 -0.55 8.47 8.81 1mx3A1 GLN 218 HA 0.01 0.10 0.81 -0.75 4.36 4.53 1mx3A1 GLN 218 HB2 0.02 0.04 0.04 -0.04 2.15 2.20 1mx3A1 GLN 218 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1mx3A1 GLN 218 HG2 -0.08 -0.02 -0.27 -0.04 2.40 1.99 1mx3A1 GLN 218 HG3 -0.04 -0.02 0.05 -0.04 2.39 2.34 1mx3A1 GLN 218 HE21 -0.08 0.02 -0.05 -0.04 6.97 6.81 1mx3A1 GLN 218 HE22 -0.09 -0.01 -0.07 -0.04 7.69 7.47 1mx3A1 ARG 219 H -0.12 0.19 0.18 -0.55 8.46 8.16 1mx3A1 ARG 219 HA -0.79 0.22 1.04 -0.75 4.34 4.06 1mx3A1 ARG 219 HB2 -0.51 -0.05 -0.08 -0.04 1.90 1.22 1mx3A1 ARG 219 HB3 -0.21 -0.04 0.06 -0.04 1.80 1.58 1mx3A1 ARG 219 HG2 -0.31 0.08 -0.23 -0.04 1.67 1.17 1mx3A1 ARG 219 HG3 -1.10 0.02 0.01 -0.04 1.67 0.56 1mx3A1 ARG 219 HD2 0.05 -0.11 -0.06 -0.04 3.22 3.05 1mx3A1 ARG 219 HD3 -0.07 -0.04 -0.08 -0.04 3.22 2.99 1mx3A1 VAL 220 H -0.29 0.59 0.33 -0.55 8.24 8.32 1mx3A1 VAL 220 HA -0.10 0.20 0.92 -0.75 4.13 4.40 1mx3A1 VAL 220 HB -0.06 -0.14 0.03 -0.04 2.12 1.91 1mx3A1 VAL 220 HG13 -0.13 0.04 -0.23 -0.04 0.97 0.61 1mx3A1 VAL 220 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.76 1mx3A1 SER 221 H -0.03 0.17 0.14 -0.55 8.46 8.19 1mx3A1 SER 221 HA 0.05 0.16 0.58 -0.75 4.49 4.52 1mx3A1 SER 221 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 1mx3A1 SER 221 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1mx3A1 THR 222 H -0.04 0.12 -0.04 -0.55 8.28 7.77 1mx3A1 THR 222 HA -0.14 0.30 0.94 -0.75 4.39 4.74 1mx3A1 THR 222 HB -0.12 -0.04 0.13 -0.04 4.32 4.25 1mx3A1 THR 222 HG23 -0.02 0.05 -0.19 -0.04 1.22 1.02 1mx3A1 LEU 223 H -0.62 0.24 0.15 -0.55 8.37 7.59 1mx3A1 LEU 223 HA -0.70 0.09 0.39 -0.75 4.35 3.37 1mx3A1 LEU 223 HB2 -0.47 0.02 0.10 -0.04 1.64 1.25 1mx3A1 LEU 223 HB3 -0.22 0.00 0.14 -0.04 1.64 1.52 1mx3A1 LEU 223 HG -0.08 0.05 -0.24 -0.04 1.64 1.33 1mx3A1 LEU 223 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1mx3A1 LEU 223 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1mx3A1 GLN 224 H -0.15 0.07 -0.10 -0.55 8.47 7.75 1mx3A1 GLN 224 HA -0.05 0.15 0.36 -0.75 4.36 4.07 1mx3A1 GLN 224 HB2 -0.05 0.02 0.07 -0.04 2.15 2.16 1mx3A1 GLN 224 HB3 -0.06 -0.08 0.04 -0.04 2.02 1.88 1mx3A1 GLN 224 HG2 -0.07 0.02 -0.27 -0.04 2.40 2.04 1mx3A1 GLN 224 HG3 -0.07 0.09 0.02 -0.04 2.39 2.39 1mx3A1 GLN 224 HE21 -0.08 0.01 -0.02 -0.04 6.97 6.83 1mx3A1 GLN 224 HE22 -0.14 0.08 -0.02 -0.04 7.69 7.58 1mx3A1 ASP 225 H -0.06 -0.01 -0.35 -0.55 8.40 7.42 1mx3A1 ASP 225 HA 0.19 0.14 0.38 -0.75 4.63 4.59 1mx3A1 ASP 225 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 1mx3A1 ASP 225 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 1mx3A1 LEU 226 H -0.05 0.28 -0.25 -0.55 8.37 7.80 1mx3A1 LEU 226 HA 0.06 0.05 0.30 -0.75 4.35 4.00 1mx3A1 LEU 226 HB2 0.03 -0.05 -0.05 -0.04 1.64 1.53 1mx3A1 LEU 226 HB3 -0.02 0.08 0.06 -0.04 1.64 1.73 1mx3A1 LEU 226 HG 0.07 0.03 -0.14 -0.04 1.64 1.56 1mx3A1 LEU 226 HD13 0.16 -0.04 -0.31 -0.04 0.93 0.70 1mx3A1 LEU 226 HD23 0.07 0.01 -0.36 -0.04 0.89 0.57 1mx3A1 LEU 227 H 0.02 0.49 -0.12 -0.55 8.37 8.21 1mx3A1 LEU 227 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 1mx3A1 LEU 227 HB2 0.01 0.07 -0.03 -0.04 1.64 1.65 1mx3A1 LEU 227 HB3 0.00 0.02 -0.24 -0.04 1.64 1.38 1mx3A1 LEU 227 HG -0.02 0.11 0.02 -0.04 1.64 1.70 1mx3A1 LEU 227 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1mx3A1 LEU 227 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1mx3A1 PHE 228 H 0.20 0.39 -0.21 -0.55 8.34 8.17 1mx3A1 PHE 228 HA -0.08 0.22 0.45 -0.75 4.62 4.45 1mx3A1 PHE 228 HB2 -0.05 0.00 0.13 -0.04 3.15 3.19 1mx3A1 PHE 228 HB3 0.04 -0.03 0.13 -0.04 3.06 3.16 1mx3A1 PHE 228 HD2 -0.44 0.04 -0.03 -0.04 7.28 6.81 1mx3A1 PHE 228 HE2 -0.19 -0.03 -0.02 -0.04 7.38 7.11 1mx3A1 PHE 228 HZ -0.12 -0.03 -0.01 -0.04 7.32 7.12 1mx3A1 HIS 229 H 0.25 0.31 -0.29 -0.55 8.41 8.13 1mx3A1 HIS 229 HA -0.26 0.20 0.84 -0.75 4.63 4.66 1mx3A1 HIS 229 HB2 0.02 0.01 0.01 -0.04 3.26 3.26 1mx3A1 HIS 229 HB3 -0.02 -0.05 0.09 -0.04 3.20 3.17 1mx3A1 HIS 229 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 1mx3A1 HIS 229 HE1 0.30 -0.10 -0.02 -0.04 7.75 7.89 1mx3A1 SER 230 H 0.03 0.31 -0.21 -0.55 8.46 8.04 1mx3A1 SER 230 HA 0.07 0.13 0.89 -0.75 4.49 4.83 1mx3A1 SER 230 HB2 0.05 -0.00 0.00 -0.04 3.95 3.96 1mx3A1 SER 230 HB3 0.07 -0.02 -0.05 -0.04 3.93 3.89 1mx3A1 ASP 231 H 0.11 0.51 0.42 -0.55 8.40 8.89 1mx3A1 ASP 231 HA 0.01 0.17 0.71 -0.75 4.63 4.77 1mx3A1 ASP 231 HB2 0.26 -0.02 0.18 -0.04 2.71 3.08 1mx3A1 ASP 231 HB3 0.16 0.05 0.12 -0.04 2.70 2.99 1mx3A1 CYS 232 H 0.15 0.35 0.26 -0.55 8.50 8.72 1mx3A1 CYS 232 HA 0.20 0.20 0.88 -0.75 4.58 5.11 1mx3A1 CYS 232 HB2 0.55 0.09 -0.11 -0.04 2.97 3.46 1mx3A1 CYS 232 HB3 0.20 -0.07 0.08 -0.04 2.97 3.14 1mx3A1 VAL 233 H 0.08 0.80 0.32 -0.55 8.24 8.88 1mx3A1 VAL 233 HA 0.05 0.24 1.08 -0.75 4.13 4.73 1mx3A1 VAL 233 HB 0.03 -0.01 0.18 -0.04 2.12 2.27 1mx3A1 VAL 233 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.76 1mx3A1 VAL 233 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1mx3A1 THR 234 H 0.03 0.74 0.37 -0.55 8.28 8.87 1mx3A1 THR 234 HA -0.07 0.28 1.14 -0.75 4.39 4.99 1mx3A1 THR 234 HB 0.13 -0.06 -0.02 -0.04 4.32 4.33 1mx3A1 THR 234 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.00 1mx3A1 LEU 235 H -0.23 0.44 0.34 -0.55 8.37 8.38 1mx3A1 LEU 235 HA -0.08 0.15 0.92 -0.75 4.35 4.57 1mx3A1 LEU 235 HB2 -0.16 -0.16 0.30 -0.04 1.64 1.58 1mx3A1 LEU 235 HB3 -0.09 -0.06 0.12 -0.04 1.64 1.57 1mx3A1 LEU 235 HG -0.06 0.13 -0.03 -0.04 1.64 1.63 1mx3A1 LEU 235 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1mx3A1 LEU 235 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1mx3A1 HIS 236 H 0.01 0.68 0.38 -0.55 8.41 8.93 1mx3A1 HIS 236 HA -0.02 0.07 0.67 -0.75 4.63 4.60 1mx3A1 HIS 236 HB2 -0.00 0.29 0.01 -0.04 3.26 3.53 1mx3A1 HIS 236 HB3 -0.02 -0.25 0.14 -0.04 3.20 3.02 1mx3A1 HIS 236 HD2 -0.01 0.07 -0.29 -0.04 6.97 6.70 1mx3A1 HIS 236 HE1 -0.04 -0.01 -0.12 -0.04 7.75 7.53 1mx3A1 CYS 237 H 0.01 0.07 0.17 -0.55 8.50 8.20 1mx3A1 CYS 237 HA 0.03 0.10 0.95 -0.75 4.58 4.92 1mx3A1 CYS 237 HB2 0.05 0.06 0.09 -0.04 2.97 3.14 1mx3A1 CYS 237 HB3 0.07 0.00 -0.02 -0.04 2.97 2.99 1mx3A1 GLY 238 H -0.03 0.10 0.13 -0.55 8.43 8.08 1mx3A1 GLY 238 HA2 -0.08 0.08 0.53 -0.51 4.01 4.04 1mx3A1 GLY 238 HA3 -0.12 0.06 0.26 -0.51 4.01 3.70 1mx3A1 LEU 239 H -0.09 0.11 0.09 -0.55 8.37 7.93 1mx3A1 LEU 239 HA 0.01 0.09 0.58 -0.75 4.35 4.28 1mx3A1 LEU 239 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 1mx3A1 LEU 239 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.66 1mx3A1 LEU 239 HG 0.04 0.04 -0.26 -0.04 1.64 1.42 1mx3A1 LEU 239 HD13 0.08 -0.03 -0.20 -0.04 0.93 0.75 1mx3A1 LEU 239 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1mx3A1 ASN 240 H 0.02 0.12 0.10 -0.55 8.53 8.22 1mx3A1 ASN 240 HA -0.03 0.29 0.86 -0.75 4.76 5.13 1mx3A1 ASN 240 HB2 -0.03 -0.08 0.17 -0.04 2.88 2.90 1mx3A1 ASN 240 HB3 -0.05 0.08 -0.12 -0.04 2.79 2.66 1mx3A1 ASN 240 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 1mx3A1 ASN 240 HD22 -0.05 0.02 -0.12 -0.04 7.74 7.55 1mx3A1 GLU 241 H -0.11 0.20 0.14 -0.55 8.60 8.28 1mx3A1 GLU 241 HA -0.09 0.13 0.40 -0.75 4.29 3.97 1mx3A1 GLU 241 HB2 -0.24 0.07 0.11 -0.04 2.09 1.98 1mx3A1 GLU 241 HB3 -0.14 0.02 0.14 -0.04 1.99 1.96 1mx3A1 GLU 241 HG2 -0.33 -0.13 0.12 -0.04 2.34 1.96 1mx3A1 GLU 241 HG3 -1.36 0.06 -0.09 -0.04 2.34 0.90 1mx3A1 HIS 242 H -0.03 -0.04 -0.35 -0.55 8.41 7.45 1mx3A1 HIS 242 HA 0.07 0.32 0.96 -0.75 4.63 5.23 1mx3A1 HIS 242 HB2 0.14 -0.04 -0.02 -0.04 3.26 3.30 1mx3A1 HIS 242 HB3 0.11 0.06 0.11 -0.04 3.20 3.43 1mx3A1 HIS 242 HD2 0.06 0.07 -0.06 -0.04 6.97 7.00 1mx3A1 HIS 242 HE1 0.07 0.03 -0.02 -0.04 7.75 7.79 1mx3A1 ASN 243 H 0.11 0.16 -0.17 -0.55 8.53 8.09 1mx3A1 ASN 243 HA 0.15 0.39 1.05 -0.75 4.76 5.59 1mx3A1 ASN 243 HB2 0.11 -0.04 0.19 -0.04 2.88 3.10 1mx3A1 ASN 243 HB3 0.17 0.03 -0.07 -0.04 2.79 2.88 1mx3A1 ASN 243 HD21 0.05 0.48 0.15 -0.04 7.03 7.66 1mx3A1 ASN 243 HD22 0.12 -0.03 0.00 -0.04 7.74 7.79 1mx3A1 HIS 244 H 0.17 0.17 -0.17 -0.55 8.41 8.03 1mx3A1 HIS 244 HA 0.07 0.06 0.48 -0.75 4.63 4.48 1mx3A1 HIS 244 HB2 -0.01 0.01 0.06 -0.04 3.26 3.29 1mx3A1 HIS 244 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1mx3A1 HIS 244 HD2 -0.24 -0.00 -0.24 -0.04 6.97 6.43 1mx3A1 HIS 244 HE1 -0.08 -0.05 0.02 -0.04 7.75 7.59 1mx3A1 HIS 245 H -0.17 0.67 0.37 -0.55 8.41 8.73 1mx3A1 HIS 245 HA -0.17 -0.12 -0.19 -0.75 4.63 3.39 1mx3A1 HIS 245 HB2 -0.02 0.20 -0.42 -0.04 3.26 2.98 1mx3A1 HIS 245 HB3 -0.02 -0.08 0.07 -0.04 3.20 3.13 1mx3A1 HIS 245 HD2 -0.68 0.25 -0.17 -0.04 6.97 6.31 1mx3A1 HIS 245 HE1 0.06 -0.02 0.02 -0.04 7.75 7.77 1mx3A1 LEU 246 H 0.04 0.20 0.00 -0.55 8.37 8.06 1mx3A1 LEU 246 HA 0.09 0.05 0.29 -0.75 4.35 4.03 1mx3A1 LEU 246 HB2 0.08 0.13 0.18 -0.04 1.64 2.00 1mx3A1 LEU 246 HB3 0.04 -0.03 0.12 -0.04 1.64 1.73 1mx3A1 LEU 246 HG 0.07 -0.01 -0.08 -0.04 1.64 1.58 1mx3A1 LEU 246 HD13 0.14 -0.01 0.06 -0.04 0.93 1.07 1mx3A1 LEU 246 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 1mx3A1 ILE 247 H -0.02 0.61 -0.06 -0.55 8.25 8.23 1mx3A1 ILE 247 HA 0.00 0.13 0.74 -0.75 4.18 4.29 1mx3A1 ILE 247 HB -0.06 -0.16 0.18 -0.04 1.89 1.81 1mx3A1 ILE 247 HG12 -0.01 -0.03 -0.10 -0.04 1.49 1.31 1mx3A1 ILE 247 HG13 -0.03 0.00 -0.09 -0.04 1.21 1.05 1mx3A1 ILE 247 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1mx3A1 ILE 247 HD13 0.00 0.05 -0.18 -0.04 0.88 0.71 1mx3A1 ASN 248 H 0.02 0.10 0.09 -0.55 8.53 8.20 1mx3A1 ASN 248 HA -0.05 0.10 0.82 -0.75 4.76 4.87 1mx3A1 ASN 248 HB2 0.08 -0.18 0.23 -0.04 2.88 2.97 1mx3A1 ASN 248 HB3 0.07 0.23 -0.06 -0.04 2.79 2.99 1mx3A1 ASN 248 HD21 0.14 -0.01 0.00 -0.04 7.03 7.12 1mx3A1 ASN 248 HD22 0.12 0.44 -0.02 -0.04 7.74 8.24 1mx3A1 ASP 249 H 0.06 0.19 0.16 -0.55 8.40 8.26 1mx3A1 ASP 249 HA 0.02 0.15 0.45 -0.75 4.63 4.50 1mx3A1 ASP 249 HB2 0.07 -0.04 0.16 -0.04 2.71 2.86 1mx3A1 ASP 249 HB3 0.07 0.12 -0.02 -0.04 2.70 2.82 1mx3A1 PHE 250 H 0.20 0.03 -0.09 -0.55 8.34 7.93 1mx3A1 PHE 250 HA 0.00 0.19 0.46 -0.75 4.62 4.52 1mx3A1 PHE 250 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 1mx3A1 PHE 250 HB3 0.01 -0.07 0.08 -0.04 3.06 3.05 1mx3A1 PHE 250 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.18 1mx3A1 PHE 250 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1mx3A1 PHE 250 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1mx3A1 THR 251 H 0.13 -0.05 -0.15 -0.55 8.28 7.66 1mx3A1 THR 251 HA -0.14 0.11 0.41 -0.75 4.39 4.02 1mx3A1 THR 251 HB 0.03 -0.58 0.24 -0.04 4.32 3.97 1mx3A1 THR 251 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.11 1mx3A1 VAL 252 H -0.02 0.64 -0.12 -0.55 8.24 8.19 1mx3A1 VAL 252 HA -0.04 0.02 0.31 -0.75 4.13 3.67 1mx3A1 VAL 252 HB -0.02 0.04 0.03 -0.04 2.12 2.13 1mx3A1 VAL 252 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.76 1mx3A1 VAL 252 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 1mx3A1 LYS 253 H -0.10 0.22 -0.54 -0.55 8.42 7.44 1mx3A1 LYS 253 HA -0.06 0.10 0.43 -0.75 4.32 4.03 1mx3A1 LYS 253 HB2 -0.20 0.14 0.09 -0.04 1.87 1.86 1mx3A1 LYS 253 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.70 1mx3A1 LYS 253 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1mx3A1 LYS 253 HG3 -0.04 0.21 0.12 -0.04 1.46 1.71 1mx3A1 LYS 253 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.63 1mx3A1 LYS 253 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 1mx3A1 LYS 253 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1mx3A1 LYS 253 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.91 1mx3A1 GLN 254 H -0.14 0.40 -0.40 -0.55 8.47 7.77 1mx3A1 GLN 254 HA -0.08 0.10 0.61 -0.75 4.36 4.24 1mx3A1 GLN 254 HB2 -0.11 0.11 0.09 -0.04 2.15 2.19 1mx3A1 GLN 254 HB3 -0.06 -0.07 0.09 -0.04 2.02 1.94 1mx3A1 GLN 254 HG2 -0.24 -0.00 -0.01 -0.04 2.40 2.10 1mx3A1 GLN 254 HG3 -0.43 0.12 -0.02 -0.04 2.39 2.02 1mx3A1 GLN 254 HE21 -0.02 -0.11 -0.04 -0.04 6.97 6.76 1mx3A1 GLN 254 HE22 -0.49 0.06 -0.05 -0.04 7.69 7.17 1mx3A1 MET 255 H -0.05 0.25 -0.39 -0.55 8.47 7.74 1mx3A1 MET 255 HA -0.01 0.14 0.45 -0.75 4.52 4.35 1mx3A1 MET 255 HB2 -0.03 0.17 0.07 -0.04 2.15 2.32 1mx3A1 MET 255 HB3 -0.03 0.07 0.04 -0.04 2.03 2.07 1mx3A1 MET 255 HG2 -0.01 -0.04 -0.02 -0.04 2.63 2.52 1mx3A1 MET 255 HG3 -0.03 -0.04 -0.04 -0.04 2.56 2.41 1mx3A1 MET 255 HE3 -0.02 -0.05 -0.11 -0.04 2.10 1.87 1mx3A1 ARG 256 H -0.05 0.22 0.18 -0.55 8.46 8.26 1mx3A1 ARG 256 HA -0.08 0.02 0.43 -0.75 4.34 3.96 1mx3A1 ARG 256 HB2 -0.08 0.04 0.10 -0.04 1.90 1.92 1mx3A1 ARG 256 HB3 -0.10 0.02 -0.01 -0.04 1.80 1.67 1mx3A1 ARG 256 HG2 -0.25 -0.06 0.08 -0.04 1.67 1.40 1mx3A1 ARG 256 HG3 -0.17 0.13 0.00 -0.04 1.67 1.59 1mx3A1 ARG 256 HD2 -0.09 -0.00 -0.29 -0.04 3.22 2.79 1mx3A1 ARG 256 HD3 -0.14 -0.07 -0.04 -0.04 3.22 2.93 1mx3A1 GLN 257 H -0.07 0.06 0.18 -0.55 8.47 8.09 1mx3A1 GLN 257 HA -0.06 0.15 0.63 -0.75 4.36 4.32 1mx3A1 GLN 257 HB2 -0.05 -0.06 0.21 -0.04 2.15 2.21 1mx3A1 GLN 257 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 1mx3A1 GLN 257 HG2 -0.04 0.03 0.07 -0.04 2.40 2.42 1mx3A1 GLN 257 HG3 -0.04 -0.06 0.05 -0.04 2.39 2.30 1mx3A1 GLN 257 HE21 -0.04 0.07 -0.16 -0.04 6.97 6.81 1mx3A1 GLN 257 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.54 1mx3A1 GLY 258 H -0.09 0.47 0.23 -0.55 8.43 8.48 1mx3A1 GLY 258 HA2 -0.16 0.02 0.26 -0.51 4.01 3.62 1mx3A1 GLY 258 HA3 -0.16 0.06 0.56 -0.51 4.01 3.96 1mx3A1 ALA 259 H -0.13 0.38 0.03 -0.55 8.40 8.13 1mx3A1 ALA 259 HA -0.22 0.25 0.67 -0.75 4.34 4.29 1mx3A1 ALA 259 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 1mx3A1 PHE 260 H 0.01 0.58 0.45 -0.55 8.34 8.83 1mx3A1 PHE 260 HA -0.02 0.25 0.96 -0.75 4.62 5.06 1mx3A1 PHE 260 HB2 -0.03 -0.08 0.21 -0.04 3.15 3.21 1mx3A1 PHE 260 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.91 1mx3A1 PHE 260 HD2 -0.26 -0.01 -0.01 -0.04 7.28 6.95 1mx3A1 PHE 260 HE2 -0.55 0.02 -0.14 -0.04 7.38 6.66 1mx3A1 PHE 260 HZ -0.15 0.17 -0.06 -0.04 7.32 7.24 1mx3A1 LEU 261 H 0.16 0.60 0.42 -0.55 8.37 9.00 1mx3A1 LEU 261 HA 0.04 0.23 1.09 -0.75 4.35 4.96 1mx3A1 LEU 261 HB2 0.02 0.06 -0.07 -0.04 1.64 1.61 1mx3A1 LEU 261 HB3 0.02 0.02 0.12 -0.04 1.64 1.76 1mx3A1 LEU 261 HG -0.03 -0.07 -0.38 -0.04 1.64 1.11 1mx3A1 LEU 261 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1mx3A1 LEU 261 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 1mx3A1 VAL 262 H -0.01 0.77 0.44 -0.55 8.24 8.89 1mx3A1 VAL 262 HA -0.05 0.25 1.12 -0.75 4.13 4.70 1mx3A1 VAL 262 HB -0.02 -0.03 0.13 -0.04 2.12 2.16 1mx3A1 VAL 262 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 1mx3A1 VAL 262 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.67 1mx3A1 ASN 263 H -0.08 0.73 0.36 -0.55 8.53 8.99 1mx3A1 ASN 263 HA -0.15 0.07 1.01 -0.75 4.76 4.93 1mx3A1 ASN 263 HB2 -0.11 0.10 -0.14 -0.04 2.88 2.70 1mx3A1 ASN 263 HB3 -0.15 0.04 0.18 -0.04 2.79 2.83 1mx3A1 ASN 263 HD21 -0.10 0.19 -0.21 -0.04 7.03 6.88 1mx3A1 ASN 263 HD22 -0.13 0.05 -0.07 -0.04 7.74 7.55 1mx3A1 THR 264 H -0.18 0.37 0.14 -0.55 8.28 8.07 1mx3A1 THR 264 HA -0.10 0.06 0.89 -0.75 4.39 4.49 1mx3A1 THR 264 HB -0.03 -0.04 0.17 -0.04 4.32 4.38 1mx3A1 THR 264 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1mx3A1 ALA 265 H -0.13 -0.01 -0.10 -0.55 8.40 7.61 1mx3A1 ALA 265 HA -0.05 0.16 0.73 -0.75 4.34 4.43 1mx3A1 ALA 265 HB3 -0.08 0.08 -0.03 -0.04 1.41 1.34 1mx3A1 ARG 266 H -0.06 0.17 0.05 -0.55 8.46 8.07 1mx3A1 ARG 266 HA -0.02 0.16 0.72 -0.75 4.34 4.45 1mx3A1 ARG 266 HB2 -0.01 -0.06 -0.04 -0.04 1.90 1.74 1mx3A1 ARG 266 HB3 0.02 0.22 -0.05 -0.04 1.80 1.94 1mx3A1 ARG 266 HG2 -0.03 0.07 -0.32 -0.04 1.67 1.35 1mx3A1 ARG 266 HG3 -0.02 -0.14 -0.01 -0.04 1.67 1.46 1mx3A1 ARG 266 HD2 0.06 0.07 0.04 -0.04 3.22 3.34 1mx3A1 ARG 266 HD3 0.07 0.04 0.18 -0.04 3.22 3.47 1mx3A1 GLY 267 H 0.03 0.20 0.00 -0.55 8.43 8.12 1mx3A1 GLY 267 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 1mx3A1 GLY 267 HA3 0.04 0.10 -0.28 -0.51 4.01 3.36 1mx3A1 GLY 268 H 0.01 0.17 0.18 -0.55 8.43 8.24 1mx3A1 GLY 268 HA2 0.10 0.06 0.37 -0.51 4.01 4.03 1mx3A1 GLY 268 HA3 0.10 0.32 0.73 -0.51 4.01 4.65 1mx3A1 LEU 269 H -0.02 0.30 -0.31 -0.55 8.37 7.79 1mx3A1 LEU 269 HA -0.01 0.19 0.76 -0.75 4.35 4.54 1mx3A1 LEU 269 HB2 -0.04 0.10 0.09 -0.04 1.64 1.76 1mx3A1 LEU 269 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1mx3A1 LEU 269 HG -0.00 0.03 -0.11 -0.04 1.64 1.52 1mx3A1 LEU 269 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1mx3A1 LEU 269 HD23 0.03 0.03 -0.05 -0.04 0.89 0.87 1mx3A1 VAL 270 H -0.07 -0.12 0.04 -0.55 8.24 7.54 1mx3A1 VAL 270 HA -0.14 0.33 1.03 -0.75 4.13 4.59 1mx3A1 VAL 270 HB -0.09 -0.11 0.07 -0.04 2.12 1.94 1mx3A1 VAL 270 HG13 -0.09 0.02 -0.31 -0.04 0.97 0.55 1mx3A1 VAL 270 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.68 1mx3A1 ASP 271 H -0.30 0.81 0.23 -0.55 8.40 8.59 1mx3A1 ASP 271 HA -0.68 0.08 0.66 -0.75 4.63 3.93 1mx3A1 ASP 271 HB2 -0.62 0.14 0.18 -0.04 2.71 2.37 1mx3A1 ASP 271 HB3 -0.20 0.00 0.32 -0.04 2.70 2.78 1mx3A1 GLU 272 H -0.08 0.25 0.23 -0.55 8.60 8.46 1mx3A1 GLU 272 HA -0.03 0.10 0.28 -0.75 4.29 3.89 1mx3A1 GLU 272 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1mx3A1 GLU 272 HB3 0.04 0.04 0.05 -0.04 1.99 2.09 1mx3A1 GLU 272 HG2 0.02 0.05 0.24 -0.04 2.34 2.61 1mx3A1 GLU 272 HG3 0.09 0.02 0.15 -0.04 2.34 2.55 1mx3A1 LYS 273 H -0.01 0.05 -0.27 -0.55 8.42 7.64 1mx3A1 LYS 273 HA 0.01 0.15 0.45 -0.75 4.32 4.18 1mx3A1 LYS 273 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 1mx3A1 LYS 273 HB3 0.02 0.11 0.01 -0.04 1.79 1.88 1mx3A1 LYS 273 HG2 0.03 0.05 0.03 -0.04 1.46 1.53 1mx3A1 LYS 273 HG3 0.04 -0.11 0.06 -0.04 1.46 1.41 1mx3A1 LYS 273 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 1mx3A1 LYS 273 HD3 0.03 0.07 0.01 -0.04 1.68 1.75 1mx3A1 LYS 273 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 1mx3A1 LYS 273 HE3 0.06 -0.04 0.02 -0.04 2.99 2.98 1mx3A1 ALA 274 H -0.04 0.10 -0.17 -0.55 8.40 7.74 1mx3A1 ALA 274 HA -0.00 0.10 0.39 -0.75 4.34 4.07 1mx3A1 ALA 274 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.25 1mx3A1 LEU 275 H -0.04 0.34 -0.24 -0.55 8.37 7.88 1mx3A1 LEU 275 HA -0.02 0.08 0.30 -0.75 4.35 3.96 1mx3A1 LEU 275 HB2 -0.04 -0.06 -0.07 -0.04 1.64 1.43 1mx3A1 LEU 275 HB3 -0.02 0.07 -0.04 -0.04 1.64 1.61 1mx3A1 LEU 275 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 1mx3A1 LEU 275 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.71 1mx3A1 LEU 275 HD23 -0.00 0.03 -0.11 -0.04 0.89 0.77 1mx3A1 ALA 276 H -0.00 0.58 -0.13 -0.55 8.40 8.30 1mx3A1 ALA 276 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1mx3A1 ALA 276 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1mx3A1 GLN 277 H 0.00 0.40 -0.17 -0.55 8.47 8.15 1mx3A1 GLN 277 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1mx3A1 GLN 277 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1mx3A1 GLN 277 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 1mx3A1 GLN 277 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1mx3A1 GLN 277 HG3 0.00 0.35 0.16 -0.04 2.39 2.86 1mx3A1 GLN 277 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1mx3A1 GLN 277 HE22 0.01 0.01 -0.24 -0.04 7.69 7.43 1mx3A1 ALA 278 H -0.01 0.47 -0.17 -0.55 8.40 8.15 1mx3A1 ALA 278 HA -0.02 -0.03 0.35 -0.75 4.34 3.89 1mx3A1 ALA 278 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1mx3A1 LEU 279 H -0.00 0.61 -0.16 -0.55 8.37 8.27 1mx3A1 LEU 279 HA -0.01 0.27 0.47 -0.75 4.35 4.33 1mx3A1 LEU 279 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1mx3A1 LEU 279 HB3 0.01 0.15 -0.02 -0.04 1.64 1.74 1mx3A1 LEU 279 HG 0.01 -0.07 -0.05 -0.04 1.64 1.49 1mx3A1 LEU 279 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.71 1mx3A1 LEU 279 HD23 0.05 0.09 -0.18 -0.04 0.89 0.81 1mx3A1 LYS 280 H -0.00 0.50 -0.07 -0.55 8.42 8.28 1mx3A1 LYS 280 HA -0.01 0.05 0.52 -0.75 4.32 4.12 1mx3A1 LYS 280 HB2 -0.00 0.03 0.22 -0.04 1.87 2.07 1mx3A1 LYS 280 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.73 1mx3A1 LYS 280 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 1mx3A1 LYS 280 HG3 0.00 0.18 0.11 -0.04 1.46 1.72 1mx3A1 LYS 280 HD2 0.00 -0.09 -0.14 -0.04 1.69 1.42 1mx3A1 LYS 280 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1mx3A1 LYS 280 HE2 0.01 0.11 -0.15 -0.04 2.99 2.92 1mx3A1 LYS 280 HE3 0.01 -0.03 -0.14 -0.04 2.99 2.79 1mx3A1 GLU 281 H -0.01 0.66 -0.03 -0.55 8.60 8.68 1mx3A1 GLU 281 HA -0.02 0.06 0.55 -0.75 4.29 4.13 1mx3A1 GLU 281 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1mx3A1 GLU 281 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 1mx3A1 GLU 281 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1mx3A1 GLU 281 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 1mx3A1 GLY 282 H -0.03 0.33 -0.49 -0.55 8.43 7.70 1mx3A1 GLY 282 HA2 -0.04 0.16 0.24 -0.51 4.01 3.86 1mx3A1 GLY 282 HA3 -0.04 0.05 0.47 -0.51 4.01 3.98 1mx3A1 ARG 283 H -0.03 0.18 -0.24 -0.55 8.46 7.82 1mx3A1 ARG 283 HA -0.05 0.02 0.44 -0.75 4.34 4.01 1mx3A1 ARG 283 HB2 -0.03 -0.07 0.06 -0.04 1.90 1.82 1mx3A1 ARG 283 HB3 -0.04 0.05 0.01 -0.04 1.80 1.78 1mx3A1 ARG 283 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 1mx3A1 ARG 283 HG3 -0.03 0.04 -0.09 -0.04 1.67 1.55 1mx3A1 ARG 283 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 1mx3A1 ARG 283 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1mx3A1 ILE 284 H -0.03 0.37 -0.36 -0.55 8.25 7.67 1mx3A1 ILE 284 HA -0.06 0.22 0.82 -0.75 4.18 4.40 1mx3A1 ILE 284 HB -0.01 -0.08 -0.19 -0.04 1.89 1.57 1mx3A1 ILE 284 HG12 -0.03 0.14 -0.11 -0.04 1.49 1.45 1mx3A1 ILE 284 HG13 -0.03 -0.05 -0.37 -0.04 1.21 0.72 1mx3A1 ILE 284 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1mx3A1 ILE 284 HD13 -0.01 -0.05 -0.12 -0.04 0.88 0.66 1mx3A1 ARG 285 H -0.17 0.32 -0.11 -0.55 8.46 7.96 1mx3A1 ARG 285 HA -0.07 0.07 0.42 -0.75 4.34 4.00 1mx3A1 ARG 285 HB2 -0.31 -0.02 0.04 -0.04 1.90 1.57 1mx3A1 ARG 285 HB3 -0.61 0.01 -0.10 -0.04 1.80 1.05 1mx3A1 ARG 285 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 1mx3A1 ARG 285 HG3 -0.11 -0.04 0.08 -0.04 1.67 1.56 1mx3A1 ARG 285 HD2 -0.60 -0.01 -0.01 -0.04 3.22 2.56 1mx3A1 ARG 285 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 1mx3A1 GLY 286 H 0.16 0.24 -0.03 -0.55 8.43 8.25 1mx3A1 GLY 286 HA2 0.22 0.32 0.55 -0.51 4.01 4.59 1mx3A1 GLY 286 HA3 0.47 0.01 0.36 -0.51 4.01 4.33 1mx3A1 ALA 287 H 0.21 0.60 0.40 -0.55 8.40 9.06 1mx3A1 ALA 287 HA 0.06 0.28 1.01 -0.75 4.34 4.93 1mx3A1 ALA 287 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.35 1mx3A1 ALA 288 H -0.07 0.57 0.40 -0.55 8.40 8.75 1mx3A1 ALA 288 HA -0.25 0.35 1.00 -0.75 4.34 4.69 1mx3A1 ALA 288 HB3 -0.39 -0.01 0.04 -0.04 1.41 1.00 1mx3A1 LEU 289 H -0.23 0.76 0.36 -0.55 8.37 8.71 1mx3A1 LEU 289 HA -0.19 0.12 1.24 -0.75 4.35 4.76 1mx3A1 LEU 289 HB2 -0.42 0.00 0.15 -0.04 1.64 1.33 1mx3A1 LEU 289 HB3 -0.52 0.13 0.15 -0.04 1.64 1.36 1mx3A1 LEU 289 HG -0.15 0.08 -0.22 -0.04 1.64 1.31 1mx3A1 LEU 289 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.68 1mx3A1 LEU 289 HD23 -0.14 0.02 -0.20 -0.04 0.89 0.53 1mx3A1 ASP 290 H -0.12 0.58 0.38 -0.55 8.40 8.69 1mx3A1 ASP 290 HA 0.04 0.17 0.94 -0.75 4.63 5.03 1mx3A1 ASP 290 HB2 0.12 0.06 0.06 -0.04 2.71 2.91 1mx3A1 ASP 290 HB3 -0.08 0.04 0.17 -0.04 2.70 2.79 1mx3A1 VAL 291 H -0.33 0.22 0.14 -0.55 8.24 7.72 1mx3A1 VAL 291 HA -0.03 0.22 0.89 -0.75 4.13 4.46 1mx3A1 VAL 291 HB -0.06 -0.14 -0.05 -0.04 2.12 1.83 1mx3A1 VAL 291 HG13 -0.45 0.07 -0.33 -0.04 0.97 0.22 1mx3A1 VAL 291 HG23 -0.16 0.01 -0.49 -0.04 0.95 0.26 1mx3A1 HIS 292 H 0.16 0.31 0.11 -0.55 8.41 8.45 1mx3A1 HIS 292 HA -0.01 0.12 0.80 -0.75 4.63 4.78 1mx3A1 HIS 292 HB2 0.16 0.17 -0.19 -0.04 3.26 3.36 1mx3A1 HIS 292 HB3 0.11 -0.06 0.07 -0.04 3.20 3.28 1mx3A1 HIS 292 HD2 -0.39 -0.04 -0.04 -0.04 6.97 6.46 1mx3A1 HIS 292 HE1 -0.31 0.15 -0.15 -0.04 7.75 7.40 1mx3A1 GLU 293 H 0.15 0.16 0.18 -0.55 8.60 8.54 1mx3A1 GLU 293 HA 0.12 0.03 0.28 -0.75 4.29 3.97 1mx3A1 GLU 293 HB2 0.13 -0.02 0.19 -0.04 2.09 2.35 1mx3A1 GLU 293 HB3 0.14 0.10 0.03 -0.04 1.99 2.22 1mx3A1 GLU 293 HG2 0.13 -0.05 0.14 -0.04 2.34 2.52 1mx3A1 GLU 293 HG3 0.06 -0.02 0.25 -0.04 2.34 2.59 1mx3A1 SER 294 H 0.19 0.06 -0.19 -0.55 8.46 7.97 1mx3A1 SER 294 HA 0.11 0.23 0.89 -0.75 4.49 4.96 1mx3A1 SER 294 HB2 0.09 -0.05 -0.08 -0.04 3.95 3.87 1mx3A1 SER 294 HB3 0.09 -0.04 0.05 -0.04 3.93 3.99 1mx3A1 GLU 295 H 0.12 0.29 0.08 -0.55 8.60 8.53 1mx3A1 GLU 295 HA 0.16 0.04 0.48 -0.75 4.29 4.22 1mx3A1 GLU 295 HB2 0.17 0.05 0.02 -0.04 2.09 2.28 1mx3A1 GLU 295 HB3 0.18 0.04 -0.02 -0.04 1.99 2.15 1mx3A1 GLU 295 HG2 0.34 -0.01 -0.06 -0.04 2.34 2.57 1mx3A1 GLU 295 HG3 0.29 -0.01 -0.42 -0.04 2.34 2.15 1mx3A1 PRO 296 HA 0.14 -0.03 0.37 -0.51 4.44 4.41 1mx3A1 PRO 296 HB2 0.06 0.12 -0.02 -0.04 2.28 2.40 1mx3A1 PRO 296 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 1mx3A1 PRO 296 HG2 0.02 0.02 0.00 -0.04 2.03 2.03 1mx3A1 PRO 296 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1mx3A1 PRO 296 HD2 0.03 0.14 0.30 -0.04 3.68 4.12 1mx3A1 PRO 296 HD3 0.03 0.08 0.26 -0.04 3.65 3.98 1mx3A1 PHE 297 H 0.21 0.06 0.12 -0.55 8.34 8.18 1mx3A1 PHE 297 HA -0.12 0.22 0.65 -0.75 4.62 4.62 1mx3A1 PHE 297 HB2 -0.56 -0.04 0.01 -0.04 3.15 2.52 1mx3A1 PHE 297 HB3 -0.18 -0.02 -0.02 -0.04 3.06 2.80 1mx3A1 PHE 297 HD2 -0.27 -0.02 -0.16 -0.04 7.28 6.79 1mx3A1 PHE 297 HE2 -0.91 -0.03 -0.14 -0.04 7.38 6.26 1mx3A1 PHE 297 HZ -0.65 0.12 -0.18 -0.04 7.32 6.57 1mx3A1 SER 298 H -1.44 0.28 0.15 -0.55 8.46 6.91 1mx3A1 SER 298 HA -0.24 0.14 0.73 -0.75 4.49 4.37 1mx3A1 SER 298 HB2 -0.15 0.14 -0.18 -0.04 3.95 3.72 1mx3A1 SER 298 HB3 -0.27 -0.00 0.04 -0.04 3.93 3.66 1mx3A1 PHE 299 H 0.19 0.19 0.10 -0.55 8.34 8.27 1mx3A1 PHE 299 HA -0.14 0.16 0.44 -0.75 4.62 4.33 1mx3A1 PHE 299 HB2 -0.00 -0.06 0.10 -0.04 3.15 3.15 1mx3A1 PHE 299 HB3 0.03 0.13 0.13 -0.04 3.06 3.32 1mx3A1 PHE 299 HD2 0.14 -0.00 -0.00 -0.04 7.28 7.37 1mx3A1 PHE 299 HE2 0.24 0.05 -0.06 -0.04 7.38 7.57 1mx3A1 PHE 299 HZ 0.12 -0.10 -0.04 -0.04 7.32 7.26 1mx3A1 SER 300 H -0.08 -0.09 -0.47 -0.55 8.46 7.27 1mx3A1 SER 300 HA 0.01 0.32 0.88 -0.75 4.49 4.95 1mx3A1 SER 300 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 1mx3A1 SER 300 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 1mx3A1 GLN 301 H -0.19 0.33 -0.16 -0.55 8.47 7.91 1mx3A1 GLN 301 HA -0.05 0.19 0.90 -0.75 4.36 4.64 1mx3A1 GLN 301 HB2 -0.15 -0.01 0.00 -0.04 2.15 1.95 1mx3A1 GLN 301 HB3 -0.06 -0.03 0.03 -0.04 2.02 1.91 1mx3A1 GLN 301 HG2 -0.04 0.09 -0.14 -0.04 2.40 2.27 1mx3A1 GLN 301 HG3 -0.07 -0.15 -0.41 -0.04 2.39 1.72 1mx3A1 GLN 301 HE21 -0.05 0.04 -0.08 -0.04 6.97 6.84 1mx3A1 GLN 301 HE22 -0.06 -0.07 -0.10 -0.04 7.69 7.42 1mx3A1 GLY 302 H -0.03 0.12 0.10 -0.55 8.43 8.08 1mx3A1 GLY 302 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1mx3A1 GLY 302 HA3 -0.01 0.12 0.65 -0.51 4.01 4.26 1mx3A1 PRO 303 HA 0.02 0.15 0.42 -0.51 4.44 4.52 1mx3A1 PRO 303 HB2 0.04 -0.02 -0.16 -0.04 2.28 2.10 1mx3A1 PRO 303 HB3 0.03 0.04 -0.07 -0.04 2.02 1.98 1mx3A1 PRO 303 HG2 0.05 -0.08 0.05 -0.04 2.03 2.02 1mx3A1 PRO 303 HG3 0.04 0.11 0.05 -0.04 2.03 2.18 1mx3A1 PRO 303 HD2 0.07 0.07 0.21 -0.04 3.68 3.98 1mx3A1 PRO 303 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 1mx3A1 LEU 304 H 0.07 0.09 -0.25 -0.55 8.37 7.73 1mx3A1 LEU 304 HA 0.03 0.14 0.52 -0.75 4.35 4.30 1mx3A1 LEU 304 HB2 0.18 0.05 -0.03 -0.04 1.64 1.80 1mx3A1 LEU 304 HB3 0.04 0.10 0.08 -0.04 1.64 1.82 1mx3A1 LEU 304 HG 0.09 -0.17 -0.01 -0.04 1.64 1.51 1mx3A1 LEU 304 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1mx3A1 LEU 304 HD23 0.02 0.03 -0.09 -0.04 0.89 0.80 1mx3A1 LYS 305 H 0.01 0.21 -0.92 -0.55 8.42 7.17 1mx3A1 LYS 305 HA -0.02 0.05 0.02 -0.75 4.32 3.62 1mx3A1 LYS 305 HB2 -0.00 0.23 -0.05 -0.04 1.87 2.00 1mx3A1 LYS 305 HB3 0.01 -0.13 -0.02 -0.04 1.79 1.61 1mx3A1 LYS 305 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.26 1mx3A1 LYS 305 HG3 0.02 0.07 -0.32 -0.04 1.46 1.19 1mx3A1 LYS 305 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1mx3A1 LYS 305 HD3 -0.02 -0.11 -0.55 -0.04 1.68 0.96 1mx3A1 LYS 305 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.87 1mx3A1 LYS 305 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1mx3A1 ASP 306 H 0.03 0.06 -0.27 -0.55 8.40 7.68 1mx3A1 ASP 306 HA 0.07 0.28 0.89 -0.75 4.63 5.12 1mx3A1 ASP 306 HB2 0.03 -0.04 -0.11 -0.04 2.71 2.55 1mx3A1 ASP 306 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 1mx3A1 ALA 307 H 0.05 0.39 -0.27 -0.55 8.40 8.03 1mx3A1 ALA 307 HA 0.02 0.11 0.54 -0.75 4.34 4.27 1mx3A1 ALA 307 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1mx3A1 PRO 308 HA 0.01 0.06 0.55 -0.51 4.44 4.54 1mx3A1 PRO 308 HB2 -0.05 0.14 -0.04 -0.04 2.28 2.30 1mx3A1 PRO 308 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 1mx3A1 PRO 308 HG2 -0.02 0.13 0.04 -0.04 2.03 2.14 1mx3A1 PRO 308 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 1mx3A1 PRO 308 HD2 0.00 0.07 -0.13 -0.04 3.68 3.59 1mx3A1 PRO 308 HD3 0.01 0.09 0.23 -0.04 3.65 3.93 1mx3A1 ASN 309 H -0.13 0.10 0.15 -0.55 8.53 8.10 1mx3A1 ASN 309 HA -0.32 -0.03 0.37 -0.75 4.76 4.03 1mx3A1 ASN 309 HB2 0.00 0.10 -0.02 -0.04 2.88 2.92 1mx3A1 ASN 309 HB3 -0.10 0.00 0.34 -0.04 2.79 3.00 1mx3A1 ASN 309 HD21 -0.35 0.01 0.08 -0.04 7.03 6.73 1mx3A1 ASN 309 HD22 -0.71 -0.07 0.15 -0.04 7.74 7.06 1mx3A1 LEU 310 H 0.32 0.14 -0.12 -0.55 8.37 8.16 1mx3A1 LEU 310 HA 0.21 0.21 1.10 -0.75 4.35 5.13 1mx3A1 LEU 310 HB2 0.13 0.18 -0.30 -0.04 1.64 1.61 1mx3A1 LEU 310 HB3 0.19 -0.04 -0.02 -0.04 1.64 1.72 1mx3A1 LEU 310 HG 0.03 -0.01 -0.11 -0.04 1.64 1.52 1mx3A1 LEU 310 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1mx3A1 LEU 310 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1mx3A1 ILE 311 H 0.06 0.79 0.43 -0.55 8.25 8.97 1mx3A1 ILE 311 HA 0.08 0.17 0.94 -0.75 4.18 4.61 1mx3A1 ILE 311 HB -0.31 -0.02 0.18 -0.04 1.89 1.69 1mx3A1 ILE 311 HG12 -0.62 0.01 -0.07 -0.04 1.49 0.77 1mx3A1 ILE 311 HG13 -0.45 0.04 -0.25 -0.04 1.21 0.52 1mx3A1 ILE 311 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.45 1mx3A1 ILE 311 HD13 -1.01 -0.00 -0.14 -0.04 0.88 -0.31 1mx3A1 CYS 312 H 0.17 0.28 0.18 -0.55 8.50 8.58 1mx3A1 CYS 312 HA -0.09 0.21 0.98 -0.75 4.58 4.93 1mx3A1 CYS 312 HB2 0.36 -0.00 -0.05 -0.04 2.97 3.24 1mx3A1 CYS 312 HB3 -0.09 -0.00 -0.01 -0.04 2.97 2.83 1mx3A1 THR 313 H 0.09 0.61 0.39 -0.55 8.28 8.82 1mx3A1 THR 313 HA 0.13 0.22 0.74 -0.75 4.39 4.73 1mx3A1 THR 313 HB 0.11 -0.04 0.04 -0.04 4.32 4.39 1mx3A1 THR 313 HG23 0.18 0.02 -0.21 -0.04 1.22 1.17 1mx3A1 PRO 314 HA 0.25 0.10 0.54 -0.51 4.44 4.82 1mx3A1 PRO 314 HB2 0.15 0.04 0.21 -0.04 2.28 2.64 1mx3A1 PRO 314 HB3 0.16 0.07 0.11 -0.04 2.02 2.32 1mx3A1 PRO 314 HG2 0.09 -0.00 0.01 -0.04 2.03 2.08 1mx3A1 PRO 314 HG3 0.08 0.09 0.07 -0.04 2.03 2.23 1mx3A1 PRO 314 HD2 0.09 0.08 0.17 -0.04 3.68 3.98 1mx3A1 PRO 314 HD3 0.13 0.21 0.15 -0.04 3.65 4.09 1mx3A1 HIS 315 H 0.20 0.63 0.15 -0.55 8.41 8.85 1mx3A1 HIS 315 HA 0.14 0.04 0.42 -0.75 4.63 4.47 1mx3A1 HIS 315 HB2 0.20 -0.03 -0.03 -0.04 3.26 3.37 1mx3A1 HIS 315 HB3 0.27 0.13 0.24 -0.04 3.20 3.79 1mx3A1 HIS 315 HD2 0.07 -0.07 0.05 -0.04 6.97 6.97 1mx3A1 HIS 315 HE1 -0.07 -0.01 0.04 -0.04 7.75 7.67 1mx3A1 ALA 316 H 0.12 0.06 -0.15 -0.55 8.40 7.89 1mx3A1 ALA 316 HA -0.05 0.23 0.93 -0.75 4.34 4.69 1mx3A1 ALA 316 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.33 1mx3A1 ALA 317 H 0.06 0.07 -0.02 -0.55 8.40 7.96 1mx3A1 ALA 317 HA -0.08 0.14 0.35 -0.75 4.34 3.99 1mx3A1 ALA 317 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1mx3A1 TRP 318 H 0.35 0.06 -0.36 -0.55 7.97 7.47 1mx3A1 TRP 318 HA 0.02 0.07 0.38 -0.75 4.62 4.33 1mx3A1 TRP 318 HB2 0.07 -0.06 0.03 -0.04 3.23 3.23 1mx3A1 TRP 318 HB3 0.05 -0.02 0.05 -0.04 3.23 3.26 1mx3A1 TRP 318 HD1 0.14 -0.10 -0.16 -0.04 7.22 7.06 1mx3A1 TRP 318 HE1 0.15 0.40 0.20 -0.04 10.20 10.91 1mx3A1 TRP 318 HE3 0.13 -0.06 -0.27 -0.04 7.59 7.34 1mx3A1 TRP 318 HZ2 0.05 0.06 0.04 -0.04 7.44 7.54 1mx3A1 TRP 318 HZ3 0.24 -0.06 -0.05 -0.04 7.13 7.22 1mx3A1 TRP 318 HH2 0.14 -0.00 0.00 -0.04 7.19 7.29 1mx3A1 TYR 319 H -0.79 0.36 -0.38 -0.55 8.29 6.93 1mx3A1 TYR 319 HA -0.66 0.04 0.63 -0.75 4.56 3.82 1mx3A1 TYR 319 HB2 -2.29 -0.04 0.04 -0.04 3.06 0.73 1mx3A1 TYR 319 HB3 -0.79 0.16 0.11 -0.04 2.98 2.41 1mx3A1 TYR 319 HD2 -0.54 0.02 -0.11 -0.04 7.15 6.48 1mx3A1 TYR 319 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.65 1mx3A1 SER 320 H -0.88 0.37 0.28 -0.55 8.46 7.68 1mx3A1 SER 320 HA -0.65 0.18 0.51 -0.75 4.49 3.79 1mx3A1 SER 320 HB2 -0.23 0.07 0.17 -0.04 3.95 3.91 1mx3A1 SER 320 HB3 -0.24 0.20 -0.09 -0.04 3.93 3.76 1mx3A1 GLU 321 H -0.38 0.27 0.16 -0.55 8.60 8.10 1mx3A1 GLU 321 HA -0.15 0.09 0.48 -0.75 4.29 3.96 1mx3A1 GLU 321 HB2 -0.04 0.08 0.15 -0.04 2.09 2.24 1mx3A1 GLU 321 HB3 -0.09 -0.00 0.17 -0.04 1.99 2.02 1mx3A1 GLU 321 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.36 1mx3A1 GLU 321 HG3 -0.02 -0.01 -0.26 -0.04 2.34 2.01 1mx3A1 GLN 322 H -0.13 0.11 -0.13 -0.55 8.47 7.77 1mx3A1 GLN 322 HA -0.02 0.12 0.43 -0.75 4.36 4.13 1mx3A1 GLN 322 HB2 -0.06 -0.00 0.05 -0.04 2.15 2.09 1mx3A1 GLN 322 HB3 -0.03 0.07 0.03 -0.04 2.02 2.06 1mx3A1 GLN 322 HG2 -0.03 0.06 0.02 -0.04 2.40 2.40 1mx3A1 GLN 322 HG3 -0.07 -0.11 0.08 -0.04 2.39 2.25 1mx3A1 GLN 322 HE21 -0.03 0.06 0.01 -0.04 6.97 6.97 1mx3A1 GLN 322 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.61 1mx3A1 ALA 323 H -0.11 0.06 -0.20 -0.55 8.40 7.61 1mx3A1 ALA 323 HA 0.04 0.11 0.46 -0.75 4.34 4.19 1mx3A1 ALA 323 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1mx3A1 SER 324 H 0.00 0.52 -0.11 -0.55 8.46 8.32 1mx3A1 SER 324 HA 0.43 0.02 0.38 -0.75 4.49 4.58 1mx3A1 SER 324 HB2 0.31 0.01 0.12 -0.04 3.95 4.35 1mx3A1 SER 324 HB3 0.18 0.10 0.17 -0.04 3.93 4.34 1mx3A1 ILE 325 H 0.07 0.52 -0.05 -0.55 8.25 8.24 1mx3A1 ILE 325 HA 0.09 -0.01 0.42 -0.75 4.18 3.93 1mx3A1 ILE 325 HB 0.03 0.07 0.14 -0.04 1.89 2.10 1mx3A1 ILE 325 HG12 0.06 -0.05 0.04 -0.04 1.49 1.50 1mx3A1 ILE 325 HG13 0.06 0.05 0.12 -0.04 1.21 1.41 1mx3A1 ILE 325 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 1mx3A1 ILE 325 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 1mx3A1 GLU 326 H 0.05 0.53 -0.20 -0.55 8.60 8.44 1mx3A1 GLU 326 HA 0.03 0.05 0.41 -0.75 4.29 4.02 1mx3A1 GLU 326 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 1mx3A1 GLU 326 HB3 0.05 0.01 0.19 -0.04 1.99 2.19 1mx3A1 GLU 326 HG2 0.02 -0.07 -0.10 -0.04 2.34 2.16 1mx3A1 GLU 326 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 1mx3A1 MET 327 H 0.09 0.65 -0.08 -0.55 8.47 8.59 1mx3A1 MET 327 HA 0.03 0.00 0.48 -0.75 4.52 4.28 1mx3A1 MET 327 HB2 0.03 -0.06 -0.01 -0.04 2.15 2.07 1mx3A1 MET 327 HB3 0.08 -0.08 0.07 -0.04 2.03 2.06 1mx3A1 MET 327 HG2 0.20 0.24 0.20 -0.04 2.63 3.22 1mx3A1 MET 327 HG3 0.12 0.02 -0.06 -0.04 2.56 2.59 1mx3A1 MET 327 HE3 0.38 -0.05 -0.20 -0.04 2.10 2.18 1mx3A1 ARG 328 H 0.09 0.54 -0.16 -0.55 8.46 8.38 1mx3A1 ARG 328 HA 0.01 0.01 0.44 -0.75 4.34 4.04 1mx3A1 ARG 328 HB2 0.08 0.11 0.12 -0.04 1.90 2.17 1mx3A1 ARG 328 HB3 0.07 -0.10 -0.05 -0.04 1.80 1.68 1mx3A1 ARG 328 HG2 0.13 -0.05 0.01 -0.04 1.67 1.72 1mx3A1 ARG 328 HG3 0.18 0.18 0.09 -0.04 1.67 2.08 1mx3A1 ARG 328 HD2 0.26 -0.03 -0.04 -0.04 3.22 3.37 1mx3A1 ARG 328 HD3 0.16 0.01 -0.13 -0.04 3.22 3.22 1mx3A1 GLU 329 H 0.04 0.59 -0.15 -0.55 8.60 8.53 1mx3A1 GLU 329 HA 0.02 0.07 0.44 -0.75 4.29 4.06 1mx3A1 GLU 329 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 1mx3A1 GLU 329 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1mx3A1 GLU 329 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1mx3A1 GLU 329 HG3 0.04 0.35 0.13 -0.04 2.34 2.81 1mx3A1 GLU 330 H 0.01 0.44 -0.18 -0.55 8.60 8.32 1mx3A1 GLU 330 HA 0.00 0.06 0.46 -0.75 4.29 4.05 1mx3A1 GLU 330 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1mx3A1 GLU 330 HB3 0.00 0.04 0.17 -0.04 1.99 2.17 1mx3A1 GLU 330 HG2 0.00 -0.10 0.02 -0.04 2.34 2.21 1mx3A1 GLU 330 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 1mx3A1 ALA 331 H -0.01 0.59 -0.16 -0.55 8.40 8.26 1mx3A1 ALA 331 HA -0.04 0.02 0.33 -0.75 4.34 3.90 1mx3A1 ALA 331 HB3 -0.06 0.02 0.01 -0.04 1.41 1.33 1mx3A1 ALA 332 H -0.01 0.47 -0.28 -0.55 8.40 8.04 1mx3A1 ALA 332 HA -0.01 0.00 0.33 -0.75 4.34 3.92 1mx3A1 ALA 332 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1mx3A1 ARG 333 H -0.00 0.52 -0.19 -0.55 8.46 8.23 1mx3A1 ARG 333 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1mx3A1 ARG 333 HB2 -0.01 0.08 0.16 -0.04 1.90 2.10 1mx3A1 ARG 333 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.72 1mx3A1 ARG 333 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 1mx3A1 ARG 333 HG3 0.00 0.19 0.08 -0.04 1.67 1.90 1mx3A1 ARG 333 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1mx3A1 ARG 333 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1mx3A1 GLU 334 H -0.02 0.52 -0.22 -0.55 8.60 8.33 1mx3A1 GLU 334 HA -0.02 0.00 0.41 -0.75 4.29 3.93 1mx3A1 GLU 334 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1mx3A1 GLU 334 HB3 -0.03 0.14 0.06 -0.04 1.99 2.12 1mx3A1 GLU 334 HG2 -0.04 -0.02 -0.08 -0.04 2.34 2.16 1mx3A1 GLU 334 HG3 -0.04 0.03 -0.14 -0.04 2.34 2.15 1mx3A1 ILE 335 H -0.02 0.52 -0.26 -0.55 8.25 7.93 1mx3A1 ILE 335 HA -0.03 -0.00 0.31 -0.75 4.18 3.70 1mx3A1 ILE 335 HB -0.01 0.19 0.09 -0.04 1.89 2.12 1mx3A1 ILE 335 HG12 -0.04 0.11 -0.05 -0.04 1.49 1.47 1mx3A1 ILE 335 HG13 -0.03 -0.08 -0.17 -0.04 1.21 0.89 1mx3A1 ILE 335 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1mx3A1 ILE 335 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 1mx3A1 ARG 336 H -0.01 0.50 -0.22 -0.55 8.46 8.19 1mx3A1 ARG 336 HA -0.01 0.03 0.31 -0.75 4.34 3.91 1mx3A1 ARG 336 HB2 -0.00 0.04 0.05 -0.04 1.90 1.94 1mx3A1 ARG 336 HB3 -0.01 0.11 0.16 -0.04 1.80 2.02 1mx3A1 ARG 336 HG2 -0.00 -0.03 -0.19 -0.04 1.67 1.40 1mx3A1 ARG 336 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1mx3A1 ARG 336 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1mx3A1 ARG 336 HD3 0.00 0.20 0.04 -0.04 3.22 3.42 1mx3A1 ARG 337 H -0.01 0.54 -0.20 -0.55 8.46 8.23 1mx3A1 ARG 337 HA -0.01 0.02 0.44 -0.75 4.34 4.03 1mx3A1 ARG 337 HB2 -0.02 0.05 0.08 -0.04 1.90 1.97 1mx3A1 ARG 337 HB3 -0.01 0.02 -0.07 -0.04 1.80 1.70 1mx3A1 ARG 337 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1mx3A1 ARG 337 HG3 -0.01 0.16 0.03 -0.04 1.67 1.81 1mx3A1 ARG 337 HD2 -0.02 -0.14 0.06 -0.04 3.22 3.08 1mx3A1 ARG 337 HD3 -0.01 0.18 0.09 -0.04 3.22 3.44 1mx3A1 ALA 338 H -0.02 0.48 -0.30 -0.55 8.40 8.01 1mx3A1 ALA 338 HA -0.02 -0.05 0.23 -0.75 4.34 3.74 1mx3A1 ALA 338 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1mx3A1 ILE 339 H -0.01 0.31 -0.28 -0.55 8.25 7.72 1mx3A1 ILE 339 HA -0.01 0.13 0.64 -0.75 4.18 4.19 1mx3A1 ILE 339 HB -0.01 0.01 0.03 -0.04 1.89 1.89 1mx3A1 ILE 339 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.36 1mx3A1 ILE 339 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 1mx3A1 ILE 339 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1mx3A1 ILE 339 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.61 1mx3A1 THR 340 H -0.01 0.35 -0.07 -0.55 8.28 8.00 1mx3A1 THR 340 HA -0.00 0.12 0.70 -0.75 4.39 4.45 1mx3A1 THR 340 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1mx3A1 THR 340 HG23 -0.00 -0.04 -0.01 -0.04 1.22 1.13 1mx3A1 GLY 341 H -0.01 0.42 -0.15 -0.55 8.43 8.15 1mx3A1 GLY 341 HA2 -0.01 0.11 0.74 -0.51 4.01 4.34 1mx3A1 GLY 341 HA3 -0.01 -0.08 0.40 -0.51 4.01 3.81 1mx3A1 ARG 342 H -0.01 0.06 0.15 -0.55 8.46 8.10 1mx3A1 ARG 342 HA -0.01 0.30 0.95 -0.75 4.34 4.83 1mx3A1 ARG 342 HB2 -0.01 -0.14 0.06 -0.04 1.90 1.77 1mx3A1 ARG 342 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 1mx3A1 ARG 342 HG2 -0.01 0.15 -0.16 -0.04 1.67 1.61 1mx3A1 ARG 342 HG3 -0.01 -0.09 -0.20 -0.04 1.67 1.34 1mx3A1 ARG 342 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.16 1mx3A1 ARG 342 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1mx3A1 ILE 343 H -0.02 0.31 0.17 -0.55 8.25 8.17 1mx3A1 ILE 343 HA -0.02 -0.01 0.74 -0.75 4.18 4.14 1mx3A1 ILE 343 HB -0.02 0.07 0.18 -0.04 1.89 2.08 1mx3A1 ILE 343 HG12 -0.03 -0.12 -0.03 -0.04 1.49 1.27 1mx3A1 ILE 343 HG13 -0.02 0.12 0.00 -0.04 1.21 1.27 1mx3A1 ILE 343 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 1mx3A1 ILE 343 HD13 -0.03 0.04 0.00 -0.04 0.88 0.86 1mx3A1 PRO 344 HA -0.03 0.05 0.40 -0.51 4.44 4.35 1mx3A1 PRO 344 HB2 -0.04 -0.01 0.14 -0.04 2.28 2.33 1mx3A1 PRO 344 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 1mx3A1 PRO 344 HG2 -0.03 0.05 -0.09 -0.04 2.03 1.92 1mx3A1 PRO 344 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1mx3A1 PRO 344 HD2 -0.02 0.09 0.39 -0.04 3.68 4.09 1mx3A1 PRO 344 HD3 -0.02 0.16 -0.02 -0.04 3.65 3.73 1mx3A1 ASP 345 H -0.02 0.15 -0.30 -0.55 8.40 7.68 1mx3A1 ASP 345 HA -0.02 0.06 0.40 -0.75 4.63 4.31 1mx3A1 ASP 345 HB2 -0.01 0.01 0.04 -0.04 2.71 2.70 1mx3A1 ASP 345 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1mx3A1 SER 346 H -0.02 0.82 0.09 -0.55 8.46 8.80 1mx3A1 SER 346 HA -0.01 0.11 0.54 -0.75 4.49 4.37 1mx3A1 SER 346 HB2 -0.02 0.12 -0.06 -0.04 3.95 3.95 1mx3A1 SER 346 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.98 1mx3A1 LEU 347 H -0.02 0.31 -0.53 -0.55 8.37 7.58 1mx3A1 LEU 347 HA -0.03 0.04 0.59 -0.75 4.35 4.19 1mx3A1 LEU 347 HB2 -0.04 0.17 0.11 -0.04 1.64 1.84 1mx3A1 LEU 347 HB3 -0.04 -0.18 -0.01 -0.04 1.64 1.37 1mx3A1 LEU 347 HG -0.03 -0.03 -0.10 -0.04 1.64 1.45 1mx3A1 LEU 347 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 1mx3A1 LEU 347 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.64 1mx3A1 LYS 348 H -0.02 0.08 0.19 -0.55 8.42 8.12 1mx3A1 LYS 348 HA -0.02 0.26 0.74 -0.75 4.32 4.55 1mx3A1 LYS 348 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 1mx3A1 LYS 348 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1mx3A1 LYS 348 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.45 1mx3A1 LYS 348 HG3 -0.01 0.10 0.00 -0.04 1.46 1.50 1mx3A1 LYS 348 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1mx3A1 LYS 348 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1mx3A1 LYS 348 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1mx3A1 LYS 348 HE3 -0.01 0.06 -0.00 -0.04 2.99 2.99 1mx3A1 ASN 349 H -0.03 0.03 0.00 -0.55 8.53 7.98 1mx3A1 ASN 349 HA -0.03 0.28 0.88 -0.75 4.76 5.14 1mx3A1 ASN 349 HB2 -0.03 0.09 0.24 -0.04 2.88 3.14 1mx3A1 ASN 349 HB3 -0.02 -0.09 0.23 -0.04 2.79 2.87 1mx3A1 ASN 349 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 1mx3A1 ASN 349 HD22 -0.01 0.15 0.15 -0.04 7.74 7.98 1mx3A1 CYS 350 H -0.05 0.23 -0.13 -0.55 8.50 8.00 1mx3A1 CYS 350 HA -0.11 0.16 1.03 -0.75 4.58 4.90 1mx3A1 CYS 350 HB2 -0.07 -0.01 0.05 -0.04 2.97 2.90 1mx3A1 CYS 350 HB3 -0.06 0.10 0.11 -0.04 2.97 3.07 1mx3A1 VAL 351 H -0.21 0.67 0.41 -0.55 8.24 8.56 1mx3A1 VAL 351 HA -0.15 0.23 0.53 -0.75 4.13 3.98 1mx3A1 VAL 351 HB -0.58 -0.05 0.14 -0.04 2.12 1.59 1mx3A1 VAL 351 HG13 -0.23 0.03 -0.07 -0.04 0.97 0.66 1mx3A1 VAL 351 HG23 -0.92 0.02 -0.14 -0.04 0.95 -0.14 1mx3A1 ASN 352 H -0.13 0.12 -0.32 -0.55 8.53 7.65 1mx3A1 ASN 352 HA -0.09 0.06 0.17 -0.75 4.76 4.15 1mx3A1 ASN 352 HB2 -0.07 0.10 -0.20 -0.04 2.88 2.68 1mx3A1 ASN 352 HB3 -0.05 0.02 0.05 -0.04 2.79 2.77 1mx3A1 ASN 352 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1mx3A1 ASN 352 HD22 -0.04 0.02 -0.00 -0.04 7.74 7.68