============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 14 1.000 16.975 54.979 32.773 -99.200 -91.000 PHE 17 1.000 7.656 63.987 35.834 -99.200 -91.000 TYR 21 0.840 18.928 67.324 26.680 -99.200 -91.000 TRP 22 1.040 12.742 64.856 17.986 -99.200 -91.000 TRP6 22 1.020 10.380 64.866 17.910 -99.200 -91.000 TRP 27 1.040 15.342 73.019 23.184 -99.200 -91.000 TRP6 27 1.020 16.230 71.425 24.685 -99.200 -91.000 PHE 37 1.000 17.333 72.550 29.689 -99.200 -91.000 HIS 41 0.900 18.703 67.904 32.979 -99.200 -91.000 HIS 51 0.900 21.048 63.350 23.955 -99.200 -91.000 TYR 55 0.840 15.566 61.810 19.010 -99.200 -91.000 TYR 58 0.840 21.713 60.947 11.085 -99.200 -91.000 PHE 64 1.000 23.653 65.707 27.128 -99.200 -91.000 HIS 73 0.900 31.822 69.439 36.576 -99.200 -91.000 HIS 98 0.900 17.002 53.116 4.561 -99.200 -91.000 TYR 99 0.840 11.686 51.424 10.166 -99.200 -91.000 HIS 105 0.900 22.971 51.236 11.526 -99.200 -91.000 HIS 121 0.900 28.687 54.032 31.273 -99.200 -91.000 HIS 128 0.900 14.364 56.350 17.215 -99.200 -91.000 PHE 143 1.000 20.437 45.392 21.489 -99.200 -91.000 HIS 145 0.900 31.113 44.028 20.037 -99.200 -91.000 HIS 147 0.900 26.059 43.050 29.344 -99.200 -91.000 HIS 154 0.900 21.001 48.366 32.718 -99.200 -91.000 PHE 155 1.000 22.370 45.970 25.408 -99.200 -91.000 PHE 160 1.000 10.949 46.522 18.749 -99.200 -91.000 PHE 165 1.000 9.509 44.012 25.287 -99.200 -91.000 PHE 174 1.000 22.004 41.275 27.591 -99.200 -91.000 HIS 187 0.900 -0.703 57.879 19.641 -99.200 -91.000 TRP 209 1.040 7.454 58.091 21.642 -99.200 -91.000 TRP6 209 1.020 6.303 59.006 19.790 -99.200 -91.000 PHE 218 1.000 0.218 72.824 26.351 -99.200 -91.000 TYR 222 0.840 -9.664 66.449 17.227 -99.200 -91.000 PHE 223 1.000 -6.132 67.211 20.711 -99.200 -91.000 TRP 249 1.040 -5.250 61.036 31.786 -99.200 -91.000 TRP6 249 1.020 -4.435 59.793 29.948 -99.200 -91.000 TRP 285 1.040 -6.378 58.243 34.013 -99.200 -91.000 TRP6 285 1.020 -7.290 56.831 32.341 -99.200 -91.000 PHE 286 1.000 -11.765 55.418 33.856 -99.200 -91.000 TYR 295 0.840 -14.936 56.580 22.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og6A1 LEU 1 HA 0.00 -0.02 0.25 -0.75 4.35 3.83 1og6A1 LEU 1 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.51 1og6A1 LEU 1 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 1og6A1 LEU 1 HG 0.01 -0.10 -0.01 -0.04 1.64 1.50 1og6A1 LEU 1 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.71 1og6A1 LEU 1 HD23 -0.00 -0.05 -0.02 -0.04 0.89 0.79 1og6A1 VAL 2 H 0.02 0.33 0.22 -0.55 8.24 8.27 1og6A1 VAL 2 HA 0.06 -0.04 0.38 -0.75 4.13 3.78 1og6A1 VAL 2 HB 0.04 -0.03 0.05 -0.04 2.12 2.13 1og6A1 VAL 2 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1og6A1 VAL 2 HG23 0.26 0.01 -0.05 -0.04 0.95 1.14 1og6A1 GLN 3 H 0.09 0.02 0.20 -0.55 8.47 8.24 1og6A1 GLN 3 HA 0.05 0.13 0.45 -0.75 4.36 4.24 1og6A1 GLN 3 HB2 0.07 -0.07 0.08 -0.04 2.15 2.19 1og6A1 GLN 3 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 1og6A1 GLN 3 HG2 0.06 -0.01 0.13 -0.04 2.40 2.54 1og6A1 GLN 3 HG3 0.04 0.01 0.07 -0.04 2.39 2.47 1og6A1 GLN 3 HE21 0.03 -0.04 0.02 -0.04 6.97 6.94 1og6A1 GLN 3 HE22 0.04 0.13 0.03 -0.04 7.69 7.84 1og6A1 ARG 4 H 0.04 0.14 0.21 -0.55 8.46 8.30 1og6A1 ARG 4 HA 0.07 0.18 0.99 -0.75 4.34 4.82 1og6A1 ARG 4 HB2 0.04 -0.07 0.14 -0.04 1.90 1.97 1og6A1 ARG 4 HB3 0.05 0.02 -0.04 -0.04 1.80 1.79 1og6A1 ARG 4 HG2 0.06 0.09 -0.12 -0.04 1.67 1.65 1og6A1 ARG 4 HG3 0.04 -0.03 0.00 -0.04 1.67 1.64 1og6A1 ARG 4 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.13 1og6A1 ARG 4 HD3 0.07 0.07 -0.08 -0.04 3.22 3.24 1og6A1 ILE 5 H 0.06 0.51 0.13 -0.55 8.25 8.41 1og6A1 ILE 5 HA 0.00 0.17 0.87 -0.75 4.18 4.46 1og6A1 ILE 5 HB 0.01 0.02 -0.26 -0.04 1.89 1.62 1og6A1 ILE 5 HG12 -0.04 0.01 -0.48 -0.04 1.49 0.94 1og6A1 ILE 5 HG13 -0.02 -0.00 -0.03 -0.04 1.21 1.11 1og6A1 ILE 5 HG23 0.02 -0.04 -0.23 -0.04 0.93 0.65 1og6A1 ILE 5 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 1og6A1 THR 6 H -0.03 0.20 0.09 -0.55 8.28 8.00 1og6A1 THR 6 HA -0.07 0.15 0.96 -0.75 4.39 4.68 1og6A1 THR 6 HB -0.04 -0.05 0.19 -0.04 4.32 4.38 1og6A1 THR 6 HG23 -0.08 0.03 -0.10 -0.04 1.22 1.03 1og6A1 ILE 7 H -0.24 0.17 0.11 -0.55 8.25 7.74 1og6A1 ILE 7 HA -0.13 0.07 0.26 -0.75 4.18 3.62 1og6A1 ILE 7 HB -0.23 0.20 0.18 -0.04 1.89 2.00 1og6A1 ILE 7 HG12 -0.57 0.05 -0.02 -0.04 1.49 0.91 1og6A1 ILE 7 HG13 -0.35 0.03 -0.10 -0.04 1.21 0.75 1og6A1 ILE 7 HG23 -0.32 -0.03 -0.08 -0.04 0.93 0.45 1og6A1 ILE 7 HD13 -0.79 -0.03 -0.14 -0.04 0.88 -0.12 1og6A1 ALA 8 H -0.14 0.22 -0.31 -0.55 8.40 7.63 1og6A1 ALA 8 HA -0.06 0.37 0.67 -0.75 4.34 4.57 1og6A1 ALA 8 HB3 -0.08 0.00 -0.10 -0.04 1.41 1.19 1og6A1 PRO 9 HA -0.02 0.08 0.43 -0.51 4.44 4.42 1og6A1 PRO 9 HB2 0.01 -0.16 0.14 -0.04 2.28 2.23 1og6A1 PRO 9 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 1og6A1 PRO 9 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1og6A1 PRO 9 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 1og6A1 PRO 9 HD2 0.00 0.02 0.10 -0.04 3.68 3.76 1og6A1 PRO 9 HD3 -0.02 0.40 0.09 -0.04 3.65 4.08 1og6A1 GLN 10 H -0.00 0.09 -0.13 -0.55 8.47 7.88 1og6A1 GLN 10 HA -0.00 0.25 0.90 -0.75 4.36 4.75 1og6A1 GLN 10 HB2 0.05 -0.08 0.13 -0.04 2.15 2.21 1og6A1 GLN 10 HB3 0.06 0.01 0.22 -0.04 2.02 2.27 1og6A1 GLN 10 HG2 0.03 0.06 0.01 -0.04 2.40 2.47 1og6A1 GLN 10 HG3 0.02 -0.05 -0.14 -0.04 2.39 2.18 1og6A1 GLN 10 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1og6A1 GLN 10 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1og6A1 GLY 11 H -0.10 0.47 -0.60 -0.55 8.43 7.65 1og6A1 GLY 11 HA2 -0.45 0.12 0.66 -0.51 4.01 3.84 1og6A1 GLY 11 HA3 -0.29 -0.03 0.21 -0.51 4.01 3.39 1og6A1 PRO 12 HA -0.07 0.13 0.41 -0.51 4.44 4.41 1og6A1 PRO 12 HB2 0.21 -0.00 -0.03 -0.04 2.28 2.42 1og6A1 PRO 12 HB3 0.10 0.07 0.05 -0.04 2.02 2.21 1og6A1 PRO 12 HG2 -0.73 -0.03 -0.14 -0.04 2.03 1.09 1og6A1 PRO 12 HG3 -0.32 0.00 -0.07 -0.04 2.03 1.60 1og6A1 PRO 12 HD2 -0.50 0.08 0.13 -0.04 3.68 3.34 1og6A1 PRO 12 HD3 -1.35 0.15 0.13 -0.04 3.65 2.53 1og6A1 GLU 13 H 0.13 0.20 0.08 -0.55 8.60 8.46 1og6A1 GLU 13 HA -0.00 0.19 0.99 -0.75 4.29 4.72 1og6A1 GLU 13 HB2 0.02 0.03 -0.08 -0.04 2.09 2.02 1og6A1 GLU 13 HB3 0.08 -0.05 0.13 -0.04 1.99 2.10 1og6A1 GLU 13 HG2 0.09 0.05 -0.24 -0.04 2.34 2.20 1og6A1 GLU 13 HG3 0.05 -0.00 -0.28 -0.04 2.34 2.06 1og6A1 PHE 14 H 0.12 0.37 0.18 -0.55 8.34 8.46 1og6A1 PHE 14 HA 0.02 0.13 0.72 -0.75 4.62 4.74 1og6A1 PHE 14 HB2 -0.01 0.09 -0.04 -0.04 3.15 3.15 1og6A1 PHE 14 HB3 0.01 -0.13 0.08 -0.04 3.06 2.98 1og6A1 PHE 14 HD2 -0.00 0.02 -0.45 -0.04 7.28 6.80 1og6A1 PHE 14 HE2 -0.01 -0.03 -0.18 -0.04 7.38 7.12 1og6A1 PHE 14 HZ -0.03 -0.04 -0.24 -0.04 7.32 6.96 1og6A1 SER 15 H 0.17 0.10 0.10 -0.55 8.46 8.29 1og6A1 SER 15 HA 0.11 0.29 0.98 -0.75 4.49 5.11 1og6A1 SER 15 HB2 0.11 0.16 0.07 -0.04 3.95 4.24 1og6A1 SER 15 HB3 0.08 0.04 0.13 -0.04 3.93 4.15 1og6A1 ARG 16 H 0.09 0.43 0.06 -0.55 8.46 8.48 1og6A1 ARG 16 HA 0.00 0.02 0.21 -0.75 4.34 3.82 1og6A1 ARG 16 HB2 0.06 0.06 0.00 -0.04 1.90 1.97 1og6A1 ARG 16 HB3 0.15 -0.06 -0.02 -0.04 1.80 1.83 1og6A1 ARG 16 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1og6A1 ARG 16 HG3 -0.24 -0.03 -0.03 -0.04 1.67 1.33 1og6A1 ARG 16 HD2 -0.05 -0.08 -0.04 -0.04 3.22 3.01 1og6A1 ARG 16 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.04 1og6A1 PHE 17 H 0.26 0.05 -0.51 -0.55 8.34 7.59 1og6A1 PHE 17 HA 0.04 0.28 1.01 -0.75 4.62 5.20 1og6A1 PHE 17 HB2 0.02 -0.04 0.09 -0.04 3.15 3.17 1og6A1 PHE 17 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.96 1og6A1 PHE 17 HD2 0.03 -0.04 -0.09 -0.04 7.28 7.14 1og6A1 PHE 17 HE2 0.04 -0.05 -0.10 -0.04 7.38 7.22 1og6A1 PHE 17 HZ 0.04 -0.04 -0.14 -0.04 7.32 7.14 1og6A1 VAL 18 H 0.09 0.33 0.09 -0.55 8.24 8.20 1og6A1 VAL 18 HA 0.05 0.22 0.81 -0.75 4.13 4.45 1og6A1 VAL 18 HB 0.02 -0.04 -0.21 -0.04 2.12 1.85 1og6A1 VAL 18 HG13 0.11 0.01 -0.19 -0.04 0.97 0.87 1og6A1 VAL 18 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.71 1og6A1 MET 19 H -0.01 0.76 0.28 -0.55 8.47 8.95 1og6A1 MET 19 HA -0.04 0.09 0.94 -0.75 4.52 4.75 1og6A1 MET 19 HB2 -0.25 0.23 0.09 -0.04 2.15 2.18 1og6A1 MET 19 HB3 -0.02 -0.10 0.03 -0.04 2.03 1.90 1og6A1 MET 19 HG2 -0.24 0.02 -0.04 -0.04 2.63 2.32 1og6A1 MET 19 HG3 -0.78 0.03 -0.06 -0.04 2.56 1.71 1og6A1 MET 19 HE3 0.01 -0.03 -0.09 -0.04 2.10 1.95 1og6A1 GLY 20 H -0.01 0.78 0.29 -0.55 8.43 8.94 1og6A1 GLY 20 HA2 0.00 0.15 0.94 -0.51 4.01 4.59 1og6A1 GLY 20 HA3 0.04 -0.06 0.27 -0.51 4.01 3.76 1og6A1 TYR 21 H -0.00 0.74 0.27 -0.55 8.29 8.75 1og6A1 TYR 21 HA -0.18 0.17 0.86 -0.75 4.56 4.66 1og6A1 TYR 21 HB2 -0.69 0.11 0.15 -0.04 3.06 2.58 1og6A1 TYR 21 HB3 -0.20 -0.11 0.17 -0.04 2.98 2.80 1og6A1 TYR 21 HD2 -0.24 -0.01 -0.05 -0.04 7.15 6.81 1og6A1 TYR 21 HE2 0.32 0.04 -0.10 -0.04 6.85 7.08 1og6A1 TRP 22 H 0.05 0.27 -0.30 -0.55 7.97 7.44 1og6A1 TRP 22 HA -0.63 0.07 0.50 -0.75 4.62 3.81 1og6A1 TRP 22 HB2 -0.75 0.04 -0.01 -0.04 3.23 2.48 1og6A1 TRP 22 HB3 -0.33 0.04 0.05 -0.04 3.23 2.95 1og6A1 TRP 22 HD1 -0.76 -0.12 0.15 -0.04 7.22 6.45 1og6A1 TRP 22 HE1 -0.19 -0.03 -0.01 -0.04 10.20 9.93 1og6A1 TRP 22 HE3 -0.13 -0.01 -0.03 -0.04 7.59 7.38 1og6A1 TRP 22 HZ2 -0.11 0.01 -0.04 -0.04 7.44 7.27 1og6A1 TRP 22 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.03 1og6A1 TRP 22 HH2 -0.04 0.04 -0.04 -0.04 7.19 7.12 1og6A1 ARG 23 H -0.26 0.22 -0.06 -0.55 8.46 7.81 1og6A1 ARG 23 HA -0.52 0.18 0.77 -0.75 4.34 4.01 1og6A1 ARG 23 HB2 -0.06 0.12 0.02 -0.04 1.90 1.94 1og6A1 ARG 23 HB3 -0.26 0.01 0.14 -0.04 1.80 1.65 1og6A1 ARG 23 HG2 -0.59 0.05 -0.02 -0.04 1.67 1.06 1og6A1 ARG 23 HG3 -0.55 -0.15 -0.13 -0.04 1.67 0.80 1og6A1 ARG 23 HD2 0.09 0.16 0.07 -0.04 3.22 3.50 1og6A1 ARG 23 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 1og6A1 LEU 24 H -0.67 0.21 -0.60 -0.55 8.37 6.77 1og6A1 LEU 24 HA -2.27 0.08 0.27 -0.75 4.35 1.68 1og6A1 LEU 24 HB2 -0.32 0.06 0.05 -0.04 1.64 1.39 1og6A1 LEU 24 HB3 -0.24 -0.04 0.02 -0.04 1.64 1.34 1og6A1 LEU 24 HG -0.10 -0.00 -0.30 -0.04 1.64 1.20 1og6A1 LEU 24 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1og6A1 LEU 24 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 1og6A1 MET 25 H -0.30 0.10 -0.28 -0.55 8.47 7.44 1og6A1 MET 25 HA -0.11 0.11 0.41 -0.75 4.52 4.18 1og6A1 MET 25 HB2 -0.14 -0.01 0.01 -0.04 2.15 1.96 1og6A1 MET 25 HB3 -0.07 0.08 0.07 -0.04 2.03 2.07 1og6A1 MET 25 HG2 -0.09 -0.11 0.04 -0.04 2.63 2.43 1og6A1 MET 25 HG3 -0.04 0.05 0.10 -0.04 2.56 2.63 1og6A1 MET 25 HE3 -0.03 -0.01 -0.18 -0.04 2.10 1.83 1og6A1 ASP 26 H -0.36 0.49 -0.27 -0.55 8.40 7.71 1og6A1 ASP 26 HA -0.06 0.10 0.55 -0.75 4.63 4.47 1og6A1 ASP 26 HB2 -0.17 0.16 0.14 -0.04 2.71 2.81 1og6A1 ASP 26 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 1og6A1 TRP 27 H -0.13 0.40 -0.30 -0.55 7.97 7.40 1og6A1 TRP 27 HA -0.06 0.09 0.51 -0.75 4.62 4.40 1og6A1 TRP 27 HB2 -0.08 0.08 0.08 -0.04 3.23 3.27 1og6A1 TRP 27 HB3 -0.10 0.00 0.11 -0.04 3.23 3.20 1og6A1 TRP 27 HD1 -0.10 0.02 -0.27 -0.04 7.22 6.83 1og6A1 TRP 27 HE1 -0.12 0.00 -0.13 -0.04 10.20 9.91 1og6A1 TRP 27 HE3 -0.25 0.01 -0.02 -0.04 7.59 7.30 1og6A1 TRP 27 HZ2 -0.20 0.07 -0.28 -0.04 7.44 6.99 1og6A1 TRP 27 HZ3 -0.29 0.04 -0.10 -0.04 7.13 6.74 1og6A1 TRP 27 HH2 -0.77 0.09 -0.20 -0.04 7.19 6.27 1og6A1 ASN 28 H 0.07 0.24 -0.51 -0.55 8.53 7.79 1og6A1 ASN 28 HA 0.04 0.05 0.27 -0.75 4.76 4.37 1og6A1 ASN 28 HB2 0.06 0.10 -0.11 -0.04 2.88 2.89 1og6A1 ASN 28 HB3 0.04 -0.05 0.17 -0.04 2.79 2.91 1og6A1 ASN 28 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1og6A1 ASN 28 HD22 0.04 0.00 -0.14 -0.04 7.74 7.60 1og6A1 MET 29 H 0.12 0.07 -0.27 -0.55 8.47 7.84 1og6A1 MET 29 HA 0.09 0.15 0.73 -0.75 4.52 4.74 1og6A1 MET 29 HB2 0.25 0.04 -0.08 -0.04 2.15 2.31 1og6A1 MET 29 HB3 0.16 -0.03 -0.10 -0.04 2.03 2.02 1og6A1 MET 29 HG2 0.12 -0.16 -0.04 -0.04 2.63 2.51 1og6A1 MET 29 HG3 0.10 0.06 0.04 -0.04 2.56 2.71 1og6A1 MET 29 HE3 -0.05 0.04 0.01 -0.04 2.10 2.06 1og6A1 SER 30 H 0.06 0.12 0.22 -0.55 8.46 8.32 1og6A1 SER 30 HA 0.04 0.25 0.86 -0.75 4.49 4.89 1og6A1 SER 30 HB2 0.03 -0.12 0.13 -0.04 3.95 3.96 1og6A1 SER 30 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 1og6A1 ALA 31 H 0.02 0.24 0.14 -0.55 8.40 8.26 1og6A1 ALA 31 HA 0.01 0.07 0.24 -0.75 4.34 3.91 1og6A1 ALA 31 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1og6A1 ARG 32 H 0.02 0.01 -0.37 -0.55 8.46 7.57 1og6A1 ARG 32 HA 0.01 0.20 0.51 -0.75 4.34 4.32 1og6A1 ARG 32 HB2 0.02 0.08 0.05 -0.04 1.90 2.01 1og6A1 ARG 32 HB3 0.02 0.00 0.07 -0.04 1.80 1.84 1og6A1 ARG 32 HG2 0.02 -0.13 0.03 -0.04 1.67 1.55 1og6A1 ARG 32 HG3 0.03 0.06 -0.21 -0.04 1.67 1.51 1og6A1 ARG 32 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1og6A1 ARG 32 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1og6A1 GLN 33 H 0.04 0.12 0.01 -0.55 8.47 8.09 1og6A1 GLN 33 HA 0.06 0.11 0.49 -0.75 4.36 4.26 1og6A1 GLN 33 HB2 0.08 -0.08 0.21 -0.04 2.15 2.32 1og6A1 GLN 33 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 1og6A1 GLN 33 HG2 0.04 0.05 0.08 -0.04 2.40 2.54 1og6A1 GLN 33 HG3 0.04 -0.08 0.21 -0.04 2.39 2.52 1og6A1 GLN 33 HE21 0.04 0.09 0.07 -0.04 6.97 7.13 1og6A1 GLN 33 HE22 0.04 -0.00 0.06 -0.04 7.69 7.75 1og6A1 LEU 34 H 0.09 0.54 -0.05 -0.55 8.37 8.41 1og6A1 LEU 34 HA 0.21 -0.02 0.30 -0.75 4.35 4.08 1og6A1 LEU 34 HB2 0.14 -0.05 -0.13 -0.04 1.64 1.56 1og6A1 LEU 34 HB3 0.06 0.09 -0.11 -0.04 1.64 1.64 1og6A1 LEU 34 HG 0.04 0.08 -0.30 -0.04 1.64 1.42 1og6A1 LEU 34 HD13 0.41 -0.03 -0.02 -0.04 0.93 1.24 1og6A1 LEU 34 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 1og6A1 VAL 35 H 0.04 0.36 -0.54 -0.55 8.24 7.55 1og6A1 VAL 35 HA -0.02 0.04 0.37 -0.75 4.13 3.77 1og6A1 VAL 35 HB 0.00 0.10 0.09 -0.04 2.12 2.27 1og6A1 VAL 35 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.86 1og6A1 VAL 35 HG23 -0.06 0.13 0.13 -0.04 0.95 1.10 1og6A1 SER 36 H 0.08 0.49 -0.27 -0.55 8.46 8.21 1og6A1 SER 36 HA 0.02 0.08 0.54 -0.75 4.49 4.38 1og6A1 SER 36 HB2 0.08 0.05 0.20 -0.04 3.95 4.24 1og6A1 SER 36 HB3 0.04 -0.08 0.07 -0.04 3.93 3.92 1og6A1 PHE 37 H 0.25 0.43 -0.07 -0.55 8.34 8.40 1og6A1 PHE 37 HA 0.03 -0.02 0.41 -0.75 4.62 4.28 1og6A1 PHE 37 HB2 0.08 -0.04 0.04 -0.04 3.15 3.18 1og6A1 PHE 37 HB3 0.20 0.13 0.18 -0.04 3.06 3.53 1og6A1 PHE 37 HD2 0.21 0.03 -0.18 -0.04 7.28 7.30 1og6A1 PHE 37 HE2 -0.15 -0.07 -0.32 -0.04 7.38 6.80 1og6A1 PHE 37 HZ -0.39 0.12 -0.15 -0.04 7.32 6.87 1og6A1 ILE 38 H 0.36 0.75 0.05 -0.55 8.25 8.85 1og6A1 ILE 38 HA -0.04 -0.03 0.30 -0.75 4.18 3.66 1og6A1 ILE 38 HB -0.00 0.08 0.07 -0.04 1.89 1.99 1og6A1 ILE 38 HG12 0.62 -0.06 -0.03 -0.04 1.49 1.98 1og6A1 ILE 38 HG13 0.38 0.08 0.04 -0.04 1.21 1.67 1og6A1 ILE 38 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 1og6A1 ILE 38 HD13 -0.39 -0.01 -0.13 -0.04 0.88 0.30 1og6A1 GLU 39 H -0.03 0.41 -0.51 -0.55 8.60 7.92 1og6A1 GLU 39 HA -0.10 0.01 0.28 -0.75 4.29 3.72 1og6A1 GLU 39 HB2 -0.02 0.11 0.40 -0.04 2.09 2.54 1og6A1 GLU 39 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 1og6A1 GLU 39 HG2 -0.03 0.06 0.06 -0.04 2.34 2.39 1og6A1 GLU 39 HG3 0.00 -0.10 0.02 -0.04 2.34 2.22 1og6A1 GLU 40 H -0.10 0.56 -0.16 -0.55 8.60 8.36 1og6A1 GLU 40 HA -0.08 0.04 0.43 -0.75 4.29 3.93 1og6A1 GLU 40 HB2 -0.19 0.01 0.19 -0.04 2.09 2.07 1og6A1 GLU 40 HB3 -0.12 -0.09 -0.01 -0.04 1.99 1.73 1og6A1 GLU 40 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 1og6A1 GLU 40 HG3 -0.05 0.33 0.12 -0.04 2.34 2.70 1og6A1 HIS 41 H -0.23 0.63 0.01 -0.55 8.41 8.27 1og6A1 HIS 41 HA -0.15 -0.02 0.42 -0.75 4.63 4.13 1og6A1 HIS 41 HB2 -0.10 -0.06 0.09 -0.04 3.26 3.14 1og6A1 HIS 41 HB3 -0.40 -0.10 0.07 -0.04 3.20 2.73 1og6A1 HIS 41 HD2 0.35 -0.14 -0.21 -0.04 6.97 6.92 1og6A1 HIS 41 HE1 0.20 0.05 -0.07 -0.04 7.75 7.89 1og6A1 LEU 42 H -0.33 0.54 -0.14 -0.55 8.37 7.90 1og6A1 LEU 42 HA 0.16 0.07 0.21 -0.75 4.35 4.03 1og6A1 LEU 42 HB2 0.01 0.00 0.05 -0.04 1.64 1.67 1og6A1 LEU 42 HB3 0.10 0.05 0.07 -0.04 1.64 1.81 1og6A1 LEU 42 HG -0.32 0.11 0.02 -0.04 1.64 1.41 1og6A1 LEU 42 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.77 1og6A1 LEU 42 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 1og6A1 ASP 43 H -0.04 0.40 -0.71 -0.55 8.40 7.50 1og6A1 ASP 43 HA -0.01 0.12 0.63 -0.75 4.63 4.62 1og6A1 ASP 43 HB2 -0.04 0.21 0.18 -0.04 2.71 3.02 1og6A1 ASP 43 HB3 -0.02 -0.11 0.11 -0.04 2.70 2.64 1og6A1 LEU 44 H 0.01 0.35 -0.18 -0.55 8.37 8.00 1og6A1 LEU 44 HA -0.02 0.12 0.73 -0.75 4.35 4.44 1og6A1 LEU 44 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.70 1og6A1 LEU 44 HB3 -0.05 -0.05 0.12 -0.04 1.64 1.63 1og6A1 LEU 44 HG -0.04 0.16 0.06 -0.04 1.64 1.78 1og6A1 LEU 44 HD13 -0.09 -0.04 -0.03 -0.04 0.93 0.74 1og6A1 LEU 44 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 1og6A1 GLY 45 H 0.04 0.15 -0.13 -0.55 8.43 7.95 1og6A1 GLY 45 HA2 0.05 0.14 0.24 -0.51 4.01 3.92 1og6A1 GLY 45 HA3 0.04 0.11 0.85 -0.51 4.01 4.50 1og6A1 VAL 46 H 0.07 0.17 0.07 -0.55 8.24 7.99 1og6A1 VAL 46 HA 0.09 0.20 0.58 -0.75 4.13 4.26 1og6A1 VAL 46 HB 0.09 -0.01 0.11 -0.04 2.12 2.27 1og6A1 VAL 46 HG13 -0.06 0.04 -0.15 -0.04 0.97 0.76 1og6A1 VAL 46 HG23 0.02 -0.01 0.02 -0.04 0.95 0.95 1og6A1 THR 47 H 0.08 0.32 0.41 -0.55 8.28 8.54 1og6A1 THR 47 HA 0.15 0.16 0.74 -0.75 4.39 4.68 1og6A1 THR 47 HB 0.05 0.16 0.17 -0.04 4.32 4.65 1og6A1 THR 47 HG23 0.06 0.13 0.02 -0.04 1.22 1.40 1og6A1 THR 48 H -0.00 0.08 0.19 -0.55 8.28 8.01 1og6A1 THR 48 HA -0.21 0.09 0.77 -0.75 4.39 4.28 1og6A1 THR 48 HB -0.10 -0.02 0.11 -0.04 4.32 4.27 1og6A1 THR 48 HG23 -0.73 0.01 -0.08 -0.04 1.22 0.38 1og6A1 VAL 49 H -0.14 0.74 0.47 -0.55 8.24 8.76 1og6A1 VAL 49 HA 0.02 0.20 1.10 -0.75 4.13 4.70 1og6A1 VAL 49 HB -0.09 -0.06 0.04 -0.04 2.12 1.98 1og6A1 VAL 49 HG13 0.28 0.04 -0.20 -0.04 0.97 1.05 1og6A1 VAL 49 HG23 -0.07 0.00 -0.01 -0.04 0.95 0.84 1og6A1 ASP 50 H -0.02 0.78 0.39 -0.55 8.40 9.01 1og6A1 ASP 50 HA -0.05 0.20 1.03 -0.75 4.63 5.05 1og6A1 ASP 50 HB2 0.02 0.05 -0.16 -0.04 2.71 2.57 1og6A1 ASP 50 HB3 0.02 -0.14 0.05 -0.04 2.70 2.59 1og6A1 HIS 51 H -0.03 0.74 0.29 -0.55 8.41 8.87 1og6A1 HIS 51 HA 0.09 0.08 0.81 -0.75 4.63 4.86 1og6A1 HIS 51 HB2 -0.17 0.21 0.09 -0.04 3.26 3.36 1og6A1 HIS 51 HB3 -0.14 -0.21 0.16 -0.04 3.20 2.97 1og6A1 HIS 51 HD2 -0.50 0.04 -0.18 -0.04 6.97 6.29 1og6A1 HIS 51 HE1 -0.37 0.01 -0.07 -0.04 7.75 7.27 1og6A1 ALA 52 H -0.04 0.27 0.12 -0.55 8.40 8.20 1og6A1 ALA 52 HA -0.32 -0.27 0.52 -0.75 4.34 3.52 1og6A1 ALA 52 HB3 -1.38 0.08 -0.02 -0.04 1.41 0.05 1og6A1 ASP 53 H -0.20 0.47 0.23 -0.55 8.40 8.34 1og6A1 ASP 53 HA -0.09 0.14 0.45 -0.75 4.63 4.38 1og6A1 ASP 53 HB2 -0.05 0.26 0.25 -0.04 2.71 3.13 1og6A1 ASP 53 HB3 -0.09 -0.38 0.20 -0.04 2.70 2.39 1og6A1 ILE 54 H -0.24 0.02 -0.05 -0.55 8.25 7.43 1og6A1 ILE 54 HA -1.24 0.14 0.38 -0.75 4.18 2.70 1og6A1 ILE 54 HB -0.24 -0.04 -0.04 -0.04 1.89 1.53 1og6A1 ILE 54 HG12 -0.13 -0.05 -0.03 -0.04 1.49 1.24 1og6A1 ILE 54 HG13 0.04 -0.00 -0.12 -0.04 1.21 1.09 1og6A1 ILE 54 HG23 -0.24 -0.01 -0.03 -0.04 0.93 0.60 1og6A1 ILE 54 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.64 1og6A1 TYR 55 H -0.12 0.07 -0.27 -0.55 8.29 7.42 1og6A1 TYR 55 HA 0.15 -0.05 0.37 -0.75 4.56 4.28 1og6A1 TYR 55 HB2 0.05 0.13 0.08 -0.04 3.06 3.28 1og6A1 TYR 55 HB3 0.15 0.10 0.07 -0.04 2.98 3.25 1og6A1 TYR 55 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.98 1og6A1 TYR 55 HE2 -0.29 0.05 -0.21 -0.04 6.85 6.36 1og6A1 GLY 56 H 0.17 0.17 0.26 -0.55 8.43 8.49 1og6A1 GLY 56 HA2 0.01 0.09 0.41 -0.51 4.01 4.01 1og6A1 GLY 56 HA3 0.04 -0.05 0.52 -0.51 4.01 4.01 1og6A1 GLY 57 H 0.10 0.09 0.04 -0.55 8.43 8.11 1og6A1 GLY 57 HA2 0.24 -0.04 0.33 -0.51 4.01 4.03 1og6A1 GLY 57 HA3 0.14 0.10 0.47 -0.51 4.01 4.20 1og6A1 TYR 58 H 0.04 0.51 -0.41 -0.55 8.29 7.88 1og6A1 TYR 58 HA 0.04 0.20 0.29 -0.75 4.56 4.34 1og6A1 TYR 58 HB2 0.02 0.34 0.29 -0.04 3.06 3.67 1og6A1 TYR 58 HB3 0.02 -0.04 0.21 -0.04 2.98 3.12 1og6A1 TYR 58 HD2 0.03 -0.02 -0.39 -0.04 7.15 6.73 1og6A1 TYR 58 HE2 0.03 -0.08 -0.09 -0.04 6.85 6.67 1og6A1 GLN 59 H 0.10 0.29 -0.33 -0.55 8.47 8.00 1og6A1 GLN 59 HA 0.07 0.19 0.82 -0.75 4.36 4.68 1og6A1 GLN 59 HB2 0.04 0.08 0.19 -0.04 2.15 2.42 1og6A1 GLN 59 HB3 0.03 -0.09 0.03 -0.04 2.02 1.95 1og6A1 GLN 59 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.35 1og6A1 GLN 59 HG3 0.08 0.15 -0.13 -0.04 2.39 2.45 1og6A1 GLN 59 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 1og6A1 GLN 59 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 1og6A1 CYS 60 H 0.07 0.26 0.09 -0.55 8.50 8.37 1og6A1 CYS 60 HA 0.04 -0.00 0.32 -0.75 4.58 4.18 1og6A1 CYS 60 HB2 0.18 0.07 0.01 -0.04 2.97 3.18 1og6A1 CYS 60 HB3 0.20 0.09 -0.01 -0.04 2.97 3.21 1og6A1 GLU 61 H 0.02 0.21 -0.24 -0.55 8.60 8.04 1og6A1 GLU 61 HA -0.37 0.04 0.33 -0.75 4.29 3.54 1og6A1 GLU 61 HB2 -0.04 0.05 0.01 -0.04 2.09 2.07 1og6A1 GLU 61 HB3 -0.12 0.07 -0.13 -0.04 1.99 1.77 1og6A1 GLU 61 HG2 -0.22 -0.06 -0.02 -0.04 2.34 2.00 1og6A1 GLU 61 HG3 -0.06 0.07 -0.04 -0.04 2.34 2.28 1og6A1 ALA 62 H 0.00 0.16 -0.21 -0.55 8.40 7.80 1og6A1 ALA 62 HA -0.01 0.36 0.46 -0.75 4.34 4.40 1og6A1 ALA 62 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1og6A1 ALA 63 H 0.03 0.47 -0.15 -0.55 8.40 8.20 1og6A1 ALA 63 HA 0.02 0.02 0.48 -0.75 4.34 4.10 1og6A1 ALA 63 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1og6A1 PHE 64 H 0.11 0.53 -0.23 -0.55 8.34 8.19 1og6A1 PHE 64 HA -0.07 -0.06 0.45 -0.75 4.62 4.19 1og6A1 PHE 64 HB2 -0.13 -0.04 0.10 -0.04 3.15 3.05 1og6A1 PHE 64 HB3 -0.32 0.21 0.06 -0.04 3.06 2.97 1og6A1 PHE 64 HD2 -0.28 0.01 -0.06 -0.04 7.28 6.90 1og6A1 PHE 64 HE2 -0.17 0.01 -0.07 -0.04 7.38 7.11 1og6A1 PHE 64 HZ 0.04 0.07 -0.08 -0.04 7.32 7.31 1og6A1 GLY 65 H 0.01 0.20 -0.65 -0.55 8.43 7.45 1og6A1 GLY 65 HA2 -0.04 0.21 0.45 -0.51 4.01 4.12 1og6A1 GLY 65 HA3 -0.02 0.41 0.40 -0.51 4.01 4.29 1og6A1 GLU 66 H -0.04 0.32 -0.14 -0.55 8.60 8.20 1og6A1 GLU 66 HA -0.04 0.08 0.52 -0.75 4.29 4.10 1og6A1 GLU 66 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 1og6A1 GLU 66 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.91 1og6A1 GLU 66 HG2 -0.01 0.20 0.14 -0.04 2.34 2.63 1og6A1 GLU 66 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.27 1og6A1 ALA 67 H -0.14 0.30 -0.21 -0.55 8.40 7.81 1og6A1 ALA 67 HA -0.10 0.08 0.44 -0.75 4.34 4.01 1og6A1 ALA 67 HB3 -0.26 0.00 -0.03 -0.04 1.41 1.08 1og6A1 LEU 68 H -0.26 0.31 -0.43 -0.55 8.37 7.44 1og6A1 LEU 68 HA -0.22 0.10 0.49 -0.75 4.35 3.97 1og6A1 LEU 68 HB2 -0.20 0.22 0.21 -0.04 1.64 1.82 1og6A1 LEU 68 HB3 -0.10 0.09 0.01 -0.04 1.64 1.60 1og6A1 LEU 68 HG -0.37 -0.08 0.01 -0.04 1.64 1.16 1og6A1 LEU 68 HD13 0.02 0.05 0.03 -0.04 0.93 0.98 1og6A1 LEU 68 HD23 -0.11 -0.00 0.10 -0.04 0.89 0.84 1og6A1 LYS 69 H -0.09 0.18 -0.40 -0.55 8.42 7.56 1og6A1 LYS 69 HA -0.04 0.09 0.45 -0.75 4.32 4.07 1og6A1 LYS 69 HB2 -0.04 -0.00 0.25 -0.04 1.87 2.04 1og6A1 LYS 69 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.64 1og6A1 LYS 69 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.39 1og6A1 LYS 69 HG3 -0.04 0.65 0.13 -0.04 1.46 2.16 1og6A1 LYS 69 HD2 -0.02 -0.10 -0.00 -0.04 1.69 1.52 1og6A1 LYS 69 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.55 1og6A1 LYS 69 HE2 -0.02 0.05 -0.22 -0.04 2.99 2.76 1og6A1 LYS 69 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.79 1og6A1 LEU 70 H -0.04 0.45 -0.06 -0.55 8.37 8.17 1og6A1 LEU 70 HA -0.00 0.06 0.46 -0.75 4.35 4.12 1og6A1 LEU 70 HB2 0.00 -0.05 0.18 -0.04 1.64 1.72 1og6A1 LEU 70 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.62 1og6A1 LEU 70 HG -0.04 0.20 0.01 -0.04 1.64 1.78 1og6A1 LEU 70 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 1og6A1 LEU 70 HD23 -0.01 -0.05 -0.14 -0.04 0.89 0.65 1og6A1 ALA 71 H -0.04 0.30 -1.45 -0.55 8.40 6.67 1og6A1 ALA 71 HA 0.14 -0.02 0.37 -0.75 4.34 4.07 1og6A1 ALA 71 HB3 -0.12 0.07 0.05 -0.04 1.41 1.37 1og6A1 PRO 72 HA -0.08 0.15 0.79 -0.51 4.44 4.79 1og6A1 PRO 72 HB2 0.01 -0.06 0.23 -0.04 2.28 2.41 1og6A1 PRO 72 HB3 -0.01 0.17 0.23 -0.04 2.02 2.36 1og6A1 PRO 72 HG2 0.07 -0.05 0.01 -0.04 2.03 2.02 1og6A1 PRO 72 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 1og6A1 PRO 72 HD2 0.12 0.01 0.11 -0.04 3.68 3.88 1og6A1 PRO 72 HD3 0.02 0.56 0.18 -0.04 3.65 4.37 1og6A1 HIS 73 H -0.26 0.15 -0.51 -0.55 8.41 7.24 1og6A1 HIS 73 HA -0.00 0.16 0.69 -0.75 4.63 4.72 1og6A1 HIS 73 HB2 -0.01 0.02 0.15 -0.04 3.26 3.39 1og6A1 HIS 73 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 1og6A1 HIS 73 HD2 -0.01 0.02 -0.07 -0.04 6.97 6.86 1og6A1 HIS 73 HE1 -0.02 0.05 0.04 -0.04 7.75 7.78 1og6A1 LEU 74 H -0.18 0.08 -0.45 -0.55 8.37 7.28 1og6A1 LEU 74 HA -0.09 0.24 0.83 -0.75 4.35 4.58 1og6A1 LEU 74 HB2 -0.18 0.06 0.09 -0.04 1.64 1.57 1og6A1 LEU 74 HB3 -0.11 -0.00 -0.07 -0.04 1.64 1.42 1og6A1 LEU 74 HG -0.60 -0.10 -0.17 -0.04 1.64 0.73 1og6A1 LEU 74 HD13 -0.20 0.03 -0.01 -0.04 0.93 0.71 1og6A1 LEU 74 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.63 1og6A1 ARG 75 H -0.06 0.13 0.04 -0.55 8.46 8.02 1og6A1 ARG 75 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1og6A1 ARG 75 HB2 -0.00 0.08 0.17 -0.04 1.90 2.10 1og6A1 ARG 75 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 1og6A1 ARG 75 HG2 0.05 -0.02 0.05 -0.04 1.67 1.71 1og6A1 ARG 75 HG3 0.07 0.02 -0.27 -0.04 1.67 1.45 1og6A1 ARG 75 HD2 0.03 -0.03 0.11 -0.04 3.22 3.29 1og6A1 ARG 75 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.21 1og6A1 GLU 76 H 0.02 0.09 -0.49 -0.55 8.60 7.67 1og6A1 GLU 76 HA 0.05 0.13 0.54 -0.75 4.29 4.25 1og6A1 GLU 76 HB2 0.03 0.00 0.15 -0.04 2.09 2.23 1og6A1 GLU 76 HB3 0.04 -0.04 0.04 -0.04 1.99 1.98 1og6A1 GLU 76 HG2 0.03 0.09 -0.28 -0.04 2.34 2.14 1og6A1 GLU 76 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 1og6A1 ARG 77 H 0.02 0.62 -0.49 -0.55 8.46 8.05 1og6A1 ARG 77 HA 0.03 0.14 0.87 -0.75 4.34 4.62 1og6A1 ARG 77 HB2 0.01 0.13 0.10 -0.04 1.90 2.09 1og6A1 ARG 77 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 1og6A1 ARG 77 HG2 0.03 0.04 0.02 -0.04 1.67 1.72 1og6A1 ARG 77 HG3 0.03 -0.02 -0.10 -0.04 1.67 1.53 1og6A1 ARG 77 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 1og6A1 ARG 77 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1og6A1 MET 78 H 0.03 0.39 0.03 -0.55 8.47 8.38 1og6A1 MET 78 HA 0.04 0.17 0.82 -0.75 4.52 4.79 1og6A1 MET 78 HB2 0.09 0.02 0.08 -0.04 2.15 2.30 1og6A1 MET 78 HB3 0.11 0.03 -0.10 -0.04 2.03 2.03 1og6A1 MET 78 HG2 0.05 0.00 -0.14 -0.04 2.63 2.51 1og6A1 MET 78 HG3 0.05 0.04 -0.09 -0.04 2.56 2.52 1og6A1 MET 78 HE3 0.12 0.00 -0.17 -0.04 2.10 2.00 1og6A1 GLU 79 H -0.08 0.35 0.07 -0.55 8.60 8.38 1og6A1 GLU 79 HA -0.09 0.18 0.90 -0.75 4.29 4.53 1og6A1 GLU 79 HB2 -0.61 -0.14 0.12 -0.04 2.09 1.42 1og6A1 GLU 79 HB3 -0.37 -0.02 -0.01 -0.04 1.99 1.55 1og6A1 GLU 79 HG2 0.03 0.06 -0.07 -0.04 2.34 2.32 1og6A1 GLU 79 HG3 -0.01 0.13 -0.21 -0.04 2.34 2.21 1og6A1 ILE 80 H -0.13 0.20 0.16 -0.55 8.25 7.93 1og6A1 ILE 80 HA -0.09 0.17 0.91 -0.75 4.18 4.41 1og6A1 ILE 80 HB -0.13 -0.06 0.19 -0.04 1.89 1.84 1og6A1 ILE 80 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 1og6A1 ILE 80 HG13 -0.03 0.06 -0.10 -0.04 1.21 1.10 1og6A1 ILE 80 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 1og6A1 ILE 80 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 1og6A1 VAL 81 H -0.08 0.51 0.35 -0.55 8.24 8.47 1og6A1 VAL 81 HA -0.05 0.24 1.00 -0.75 4.13 4.56 1og6A1 VAL 81 HB -0.04 0.02 0.26 -0.04 2.12 2.32 1og6A1 VAL 81 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.73 1og6A1 VAL 81 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1og6A1 SER 82 H -0.10 0.57 0.31 -0.55 8.46 8.70 1og6A1 SER 82 HA -0.12 0.12 0.52 -0.75 4.49 4.26 1og6A1 SER 82 HB2 -0.09 0.06 -0.23 -0.04 3.95 3.65 1og6A1 SER 82 HB3 -0.10 0.08 -0.03 -0.04 3.93 3.84 1og6A1 LYS 83 H -0.22 -0.02 0.22 -0.55 8.42 7.84 1og6A1 LYS 83 HA -0.12 0.34 1.08 -0.75 4.32 4.86 1og6A1 LYS 83 HB2 -0.62 -0.17 0.03 -0.04 1.87 1.07 1og6A1 LYS 83 HB3 -0.34 0.02 0.10 -0.04 1.79 1.53 1og6A1 LYS 83 HG2 -0.27 0.08 -0.33 -0.04 1.46 0.90 1og6A1 LYS 83 HG3 -0.37 0.06 -0.24 -0.04 1.46 0.87 1og6A1 LYS 83 HD2 -1.32 -0.12 -0.07 -0.04 1.69 0.14 1og6A1 LYS 83 HD3 -0.67 0.04 -0.13 -0.04 1.68 0.88 1og6A1 LYS 83 HE2 -0.29 -0.01 -0.14 -0.04 2.99 2.51 1og6A1 LYS 83 HE3 -0.21 0.02 -0.17 -0.04 2.99 2.59 1og6A1 CYS 84 H -0.00 0.51 0.51 -0.55 8.50 8.96 1og6A1 CYS 84 HA 0.07 -0.01 0.66 -0.75 4.58 4.54 1og6A1 CYS 84 HB2 0.14 -0.02 0.16 -0.04 2.97 3.21 1og6A1 CYS 84 HB3 0.04 0.16 -0.18 -0.04 2.97 2.95 1og6A1 GLY 85 H 0.20 0.23 0.18 -0.55 8.43 8.49 1og6A1 GLY 85 HA2 0.07 0.30 0.42 -0.51 4.01 4.29 1og6A1 GLY 85 HA3 0.09 0.17 0.94 -0.51 4.01 4.70 1og6A1 ILE 86 H 0.07 0.02 -0.00 -0.55 8.25 7.78 1og6A1 ILE 86 HA 0.13 0.28 0.96 -0.75 4.18 4.80 1og6A1 ILE 86 HB -0.13 -0.12 0.03 -0.04 1.89 1.62 1og6A1 ILE 86 HG12 0.19 0.14 -0.10 -0.04 1.49 1.68 1og6A1 ILE 86 HG13 -0.06 -0.14 -0.17 -0.04 1.21 0.81 1og6A1 ILE 86 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.69 1og6A1 ILE 86 HD13 -0.56 0.02 -0.13 -0.04 0.88 0.17 1og6A1 ALA 87 H -0.15 0.74 0.23 -0.55 8.40 8.67 1og6A1 ALA 87 HA 0.02 0.11 0.86 -0.75 4.34 4.58 1og6A1 ALA 87 HB3 -0.52 0.00 -0.10 -0.04 1.41 0.76 1og6A1 THR 88 H 0.14 0.11 0.05 -0.55 8.28 8.03 1og6A1 THR 88 HA 0.02 0.19 0.73 -0.75 4.39 4.58 1og6A1 THR 88 HB 0.08 -0.04 0.16 -0.04 4.32 4.48 1og6A1 THR 88 HG23 0.00 0.01 -0.06 -0.04 1.22 1.14 1og6A1 THR 89 H 0.06 0.13 0.11 -0.55 8.28 8.04 1og6A1 THR 89 HA 0.06 0.34 0.49 -0.75 4.39 4.52 1og6A1 THR 89 HB 0.04 -0.03 -0.05 -0.04 4.32 4.24 1og6A1 THR 89 HG23 0.03 0.06 -0.01 -0.04 1.22 1.25 1og6A1 ALA 90 H 0.12 -0.13 -0.33 -0.55 8.40 7.52 1og6A1 ALA 90 HA 0.08 0.08 0.33 -0.75 4.34 4.08 1og6A1 ALA 90 HB3 0.25 -0.02 0.04 -0.04 1.41 1.63 1og6A1 ARG 91 H 0.05 0.11 -0.70 -0.55 8.46 7.37 1og6A1 ARG 91 HA -0.10 0.19 0.77 -0.75 4.34 4.45 1og6A1 ARG 91 HB2 -0.06 0.07 -0.00 -0.04 1.90 1.86 1og6A1 ARG 91 HB3 -0.10 -0.19 0.04 -0.04 1.80 1.51 1og6A1 ARG 91 HG2 -0.40 0.10 0.01 -0.04 1.67 1.33 1og6A1 ARG 91 HG3 -0.93 -0.04 -0.15 -0.04 1.67 0.51 1og6A1 ARG 91 HD2 -0.29 -0.04 -0.03 -0.04 3.22 2.82 1og6A1 ARG 91 HD3 -0.19 -0.05 0.00 -0.04 3.22 2.94 1og6A1 GLU 92 H -0.05 0.10 0.13 -0.55 8.60 8.24 1og6A1 GLU 92 HA -0.00 0.32 0.69 -0.75 4.29 4.54 1og6A1 GLU 92 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 1og6A1 GLU 92 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.96 1og6A1 GLU 92 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.34 1og6A1 GLU 92 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.22 1og6A1 GLU 93 H -0.01 0.02 -0.04 -0.55 8.60 8.02 1og6A1 GLU 93 HA 0.01 0.11 0.38 -0.75 4.29 4.03 1og6A1 GLU 93 HB2 0.03 -0.00 -0.08 -0.04 2.09 2.00 1og6A1 GLU 93 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1og6A1 GLU 93 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1og6A1 GLU 93 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1og6A1 ASN 94 H 0.03 0.09 -0.61 -0.55 8.53 7.49 1og6A1 ASN 94 HA 0.10 0.05 0.79 -0.75 4.76 4.94 1og6A1 ASN 94 HB2 0.08 0.14 -0.00 -0.04 2.88 3.06 1og6A1 ASN 94 HB3 0.20 0.19 -0.11 -0.04 2.79 3.04 1og6A1 ASN 94 HD21 0.06 -0.12 -0.07 -0.04 7.03 6.86 1og6A1 ASN 94 HD22 0.07 0.49 0.05 -0.04 7.74 8.31 1og6A1 VAL 95 H 0.01 0.14 0.14 -0.55 8.24 7.98 1og6A1 VAL 95 HA 0.01 0.16 0.52 -0.75 4.13 4.07 1og6A1 VAL 95 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 1og6A1 VAL 95 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 1og6A1 VAL 95 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.92 1og6A1 ILE 96 H 0.03 0.12 -0.08 -0.55 8.25 7.76 1og6A1 ILE 96 HA 0.02 0.17 0.69 -0.75 4.18 4.30 1og6A1 ILE 96 HB -0.03 0.05 -0.19 -0.04 1.89 1.68 1og6A1 ILE 96 HG12 -0.01 0.14 0.06 -0.04 1.49 1.65 1og6A1 ILE 96 HG13 -0.01 -0.00 0.12 -0.04 1.21 1.27 1og6A1 ILE 96 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.53 1og6A1 ILE 96 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1og6A1 GLY 97 H 0.02 0.15 0.12 -0.55 8.43 8.18 1og6A1 GLY 97 HA2 0.06 0.27 0.83 -0.51 4.01 4.66 1og6A1 GLY 97 HA3 -0.00 -0.05 0.36 -0.51 4.01 3.81 1og6A1 HIS 98 H -0.16 0.54 0.30 -0.55 8.41 8.55 1og6A1 HIS 98 HA -0.41 0.15 0.61 -0.75 4.63 4.22 1og6A1 HIS 98 HB2 -0.11 -0.12 0.20 -0.04 3.26 3.18 1og6A1 HIS 98 HB3 -0.11 0.10 -0.20 -0.04 3.20 2.94 1og6A1 HIS 98 HD2 -0.03 0.11 -0.10 -0.04 6.97 6.90 1og6A1 HIS 98 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 1og6A1 TYR 99 H 0.05 0.24 0.20 -0.55 8.29 8.23 1og6A1 TYR 99 HA -0.12 0.17 1.11 -0.75 4.56 4.97 1og6A1 TYR 99 HB2 0.00 -0.11 0.03 -0.04 3.06 2.94 1og6A1 TYR 99 HB3 -0.02 0.11 -0.00 -0.04 2.98 3.03 1og6A1 TYR 99 HD2 -0.02 -0.07 -0.02 -0.04 7.15 7.00 1og6A1 TYR 99 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1og6A1 ILE 100 H -0.04 0.78 0.13 -0.55 8.25 8.58 1og6A1 ILE 100 HA -0.04 0.13 0.85 -0.75 4.18 4.37 1og6A1 ILE 100 HB -0.75 -0.02 0.03 -0.04 1.89 1.11 1og6A1 ILE 100 HG12 -0.01 0.09 -0.19 -0.04 1.49 1.35 1og6A1 ILE 100 HG13 -0.28 -0.11 -0.63 -0.04 1.21 0.16 1og6A1 ILE 100 HG23 -0.26 -0.03 -0.07 -0.04 0.93 0.54 1og6A1 ILE 100 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 1og6A1 THR 101 H -0.01 0.19 -0.02 -0.55 8.28 7.89 1og6A1 THR 101 HA 0.02 0.27 0.97 -0.75 4.39 4.89 1og6A1 THR 101 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1og6A1 THR 101 HG23 0.03 0.02 -0.11 -0.04 1.22 1.11 1og6A1 ASP 102 H -0.00 0.06 -0.13 -0.55 8.40 7.77 1og6A1 ASP 102 HA 0.01 0.15 0.48 -0.75 4.63 4.51 1og6A1 ASP 102 HB2 0.09 -0.14 -0.03 -0.04 2.71 2.59 1og6A1 ASP 102 HB3 0.04 0.00 0.11 -0.04 2.70 2.81 1og6A1 ARG 103 H 0.01 0.16 0.18 -0.55 8.46 8.25 1og6A1 ARG 103 HA -0.00 0.23 0.47 -0.75 4.34 4.28 1og6A1 ARG 103 HB2 -0.02 0.15 0.23 -0.04 1.90 2.21 1og6A1 ARG 103 HB3 -0.00 -0.10 0.22 -0.04 1.80 1.87 1og6A1 ARG 103 HG2 -0.01 -0.03 -0.39 -0.04 1.67 1.19 1og6A1 ARG 103 HG3 -0.00 0.03 -0.03 -0.04 1.67 1.63 1og6A1 ARG 103 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 1og6A1 ARG 103 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1og6A1 ASP 104 H 0.03 0.12 0.03 -0.55 8.40 8.02 1og6A1 ASP 104 HA 0.02 0.13 0.36 -0.75 4.63 4.38 1og6A1 ASP 104 HB2 0.04 -0.04 0.01 -0.04 2.71 2.69 1og6A1 ASP 104 HB3 0.02 0.09 0.03 -0.04 2.70 2.79 1og6A1 HIS 105 H 0.15 0.01 -0.64 -0.55 8.41 7.38 1og6A1 HIS 105 HA 0.04 0.13 0.47 -0.75 4.63 4.51 1og6A1 HIS 105 HB2 0.03 -0.02 -0.03 -0.04 3.26 3.20 1og6A1 HIS 105 HB3 0.03 0.04 -0.07 -0.04 3.20 3.16 1og6A1 HIS 105 HD2 0.04 0.03 -0.04 -0.04 6.97 6.95 1og6A1 HIS 105 HE1 0.05 -0.18 0.01 -0.04 7.75 7.59 1og6A1 ILE 106 H 0.15 0.45 -0.14 -0.55 8.25 8.16 1og6A1 ILE 106 HA 0.14 -0.01 0.37 -0.75 4.18 3.92 1og6A1 ILE 106 HB 0.10 0.10 0.11 -0.04 1.89 2.16 1og6A1 ILE 106 HG12 0.15 -0.07 -0.04 -0.04 1.49 1.49 1og6A1 ILE 106 HG13 0.16 0.01 -0.01 -0.04 1.21 1.34 1og6A1 ILE 106 HG23 0.26 -0.00 -0.15 -0.04 0.93 1.00 1og6A1 ILE 106 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.66 1og6A1 ILE 107 H 0.08 0.49 -0.13 -0.55 8.25 8.14 1og6A1 ILE 107 HA 0.15 0.09 0.41 -0.75 4.18 4.08 1og6A1 ILE 107 HB 0.06 0.00 0.09 -0.04 1.89 1.99 1og6A1 ILE 107 HG12 0.33 0.06 0.06 -0.04 1.49 1.91 1og6A1 ILE 107 HG13 0.13 0.01 0.08 -0.04 1.21 1.39 1og6A1 ILE 107 HG23 0.14 0.01 -0.13 -0.04 0.93 0.91 1og6A1 ILE 107 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.69 1og6A1 LYS 108 H -0.00 0.41 -0.28 -0.55 8.42 8.00 1og6A1 LYS 108 HA -0.00 0.05 0.39 -0.75 4.32 4.00 1og6A1 LYS 108 HB2 -0.02 0.07 0.16 -0.04 1.87 2.04 1og6A1 LYS 108 HB3 -0.13 0.04 0.19 -0.04 1.79 1.85 1og6A1 LYS 108 HG2 -0.06 -0.03 -0.21 -0.04 1.46 1.12 1og6A1 LYS 108 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1og6A1 LYS 108 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1og6A1 LYS 108 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1og6A1 LYS 108 HE2 -0.36 0.08 -0.02 -0.04 2.99 2.66 1og6A1 LYS 108 HE3 -0.12 -0.01 -0.12 -0.04 2.99 2.70 1og6A1 SER 109 H -0.13 0.58 -0.17 -0.55 8.46 8.20 1og6A1 SER 109 HA -0.06 0.10 0.67 -0.75 4.49 4.45 1og6A1 SER 109 HB2 -0.04 -0.07 0.16 -0.04 3.95 3.96 1og6A1 SER 109 HB3 -0.26 -0.02 0.09 -0.04 3.93 3.70 1og6A1 ALA 110 H 0.02 0.40 -0.35 -0.55 8.40 7.92 1og6A1 ALA 110 HA -0.00 0.05 0.56 -0.75 4.34 4.19 1og6A1 ALA 110 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1og6A1 GLU 111 H 0.02 0.51 0.02 -0.55 8.60 8.61 1og6A1 GLU 111 HA 0.01 0.09 0.36 -0.75 4.29 4.00 1og6A1 GLU 111 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 1og6A1 GLU 111 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 1og6A1 GLU 111 HG2 0.04 0.01 0.04 -0.04 2.34 2.38 1og6A1 GLU 111 HG3 0.06 0.24 0.14 -0.04 2.34 2.74 1og6A1 GLN 112 H -0.01 0.17 -0.56 -0.55 8.47 7.52 1og6A1 GLN 112 HA -0.00 0.07 0.43 -0.75 4.36 4.10 1og6A1 GLN 112 HB2 -0.01 0.20 0.16 -0.04 2.15 2.45 1og6A1 GLN 112 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1og6A1 GLN 112 HG2 0.02 -0.04 0.00 -0.04 2.40 2.34 1og6A1 GLN 112 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.23 1og6A1 GLN 112 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1og6A1 GLN 112 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1og6A1 SER 113 H -0.02 0.34 -0.44 -0.55 8.46 7.79 1og6A1 SER 113 HA -0.04 -0.02 0.45 -0.75 4.49 4.12 1og6A1 SER 113 HB2 -0.05 0.23 0.14 -0.04 3.95 4.23 1og6A1 SER 113 HB3 -0.08 -0.07 -0.05 -0.04 3.93 3.69 1og6A1 LEU 114 H -0.03 0.45 -0.18 -0.55 8.37 8.06 1og6A1 LEU 114 HA -0.03 -0.01 0.19 -0.75 4.35 3.75 1og6A1 LEU 114 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 1og6A1 LEU 114 HB3 -0.00 0.24 -0.05 -0.04 1.64 1.79 1og6A1 LEU 114 HG -0.02 0.12 -0.06 -0.04 1.64 1.64 1og6A1 LEU 114 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1og6A1 LEU 114 HD23 -0.04 -0.02 -0.37 -0.04 0.89 0.42 1og6A1 ILE 115 H -0.01 0.28 -0.46 -0.55 8.25 7.51 1og6A1 ILE 115 HA -0.01 0.08 0.48 -0.75 4.18 3.98 1og6A1 ILE 115 HB -0.01 0.07 0.15 -0.04 1.89 2.07 1og6A1 ILE 115 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 1og6A1 ILE 115 HG13 -0.00 0.08 0.04 -0.04 1.21 1.29 1og6A1 ILE 115 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1og6A1 ILE 115 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 1og6A1 ASN 116 H -0.02 0.43 -0.10 -0.55 8.53 8.29 1og6A1 ASN 116 HA -0.01 0.07 0.50 -0.75 4.76 4.56 1og6A1 ASN 116 HB2 -0.04 0.01 0.05 -0.04 2.88 2.86 1og6A1 ASN 116 HB3 -0.02 -0.19 -0.13 -0.04 2.79 2.41 1og6A1 ASN 116 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1og6A1 ASN 116 HD22 -0.00 -0.11 -0.07 -0.04 7.74 7.52 1og6A1 LEU 117 H -0.04 0.80 -0.11 -0.55 8.37 8.48 1og6A1 LEU 117 HA -0.00 0.11 0.40 -0.75 4.35 4.11 1og6A1 LEU 117 HB2 -0.05 0.05 -0.13 -0.04 1.64 1.48 1og6A1 LEU 117 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1og6A1 LEU 117 HG -0.13 -0.02 -0.07 -0.04 1.64 1.38 1og6A1 LEU 117 HD13 -0.15 -0.04 -0.17 -0.04 0.93 0.54 1og6A1 LEU 117 HD23 -0.37 0.04 -0.07 -0.04 0.89 0.46 1og6A1 ALA 118 H -0.02 0.12 -0.63 -0.55 8.40 7.33 1og6A1 ALA 118 HA -0.01 0.05 0.35 -0.75 4.34 3.97 1og6A1 ALA 118 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1og6A1 THR 119 H -0.01 0.59 0.18 -0.55 8.28 8.50 1og6A1 THR 119 HA 0.02 0.16 0.70 -0.75 4.39 4.51 1og6A1 THR 119 HB -0.03 -0.05 -0.09 -0.04 4.32 4.10 1og6A1 THR 119 HG23 0.03 -0.11 0.19 -0.04 1.22 1.29 1og6A1 ASP 120 H 0.11 0.16 0.17 -0.55 8.40 8.28 1og6A1 ASP 120 HA 0.03 0.17 0.85 -0.75 4.63 4.92 1og6A1 ASP 120 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1og6A1 ASP 120 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 1og6A1 HIS 121 H 0.12 0.08 0.06 -0.55 8.41 8.13 1og6A1 HIS 121 HA -0.05 0.19 0.64 -0.75 4.63 4.65 1og6A1 HIS 121 HB2 -0.07 0.14 0.03 -0.04 3.26 3.32 1og6A1 HIS 121 HB3 -0.05 0.08 -0.23 -0.04 3.20 2.96 1og6A1 HIS 121 HD2 -0.03 -0.23 0.02 -0.04 6.97 6.69 1og6A1 HIS 121 HE1 -0.02 0.00 -0.09 -0.04 7.75 7.60 1og6A1 LEU 122 H -0.11 0.88 0.42 -0.55 8.37 9.02 1og6A1 LEU 122 HA -0.26 0.10 0.81 -0.75 4.35 4.25 1og6A1 LEU 122 HB2 -0.17 0.02 0.04 -0.04 1.64 1.49 1og6A1 LEU 122 HB3 -0.17 0.01 -0.01 -0.04 1.64 1.43 1og6A1 LEU 122 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 1og6A1 LEU 122 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1og6A1 LEU 122 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 1og6A1 ASP 123 H -0.17 0.38 0.32 -0.55 8.40 8.38 1og6A1 ASP 123 HA -0.06 0.14 0.73 -0.75 4.63 4.69 1og6A1 ASP 123 HB2 -0.06 0.19 0.16 -0.04 2.71 2.97 1og6A1 ASP 123 HB3 0.16 -0.01 0.02 -0.04 2.70 2.83 1og6A1 LEU 124 H -0.09 0.35 0.27 -0.55 8.37 8.35 1og6A1 LEU 124 HA -0.22 0.40 0.71 -0.75 4.35 4.48 1og6A1 LEU 124 HB2 0.16 0.10 -0.26 -0.04 1.64 1.61 1og6A1 LEU 124 HB3 0.12 -0.07 -0.04 -0.04 1.64 1.62 1og6A1 LEU 124 HG -0.06 -0.07 -0.39 -0.04 1.64 1.08 1og6A1 LEU 124 HD13 -0.10 0.04 -0.53 -0.04 0.93 0.30 1og6A1 LEU 124 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.65 1og6A1 LEU 125 H -0.40 0.61 0.33 -0.55 8.37 8.37 1og6A1 LEU 125 HA -0.14 0.22 0.96 -0.75 4.35 4.64 1og6A1 LEU 125 HB2 -0.28 0.01 -0.12 -0.04 1.64 1.22 1og6A1 LEU 125 HB3 -0.29 -0.00 0.04 -0.04 1.64 1.35 1og6A1 LEU 125 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 1og6A1 LEU 125 HD13 0.21 -0.01 -0.18 -0.04 0.93 0.91 1og6A1 LEU 125 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.70 1og6A1 LEU 126 H -0.09 0.58 0.37 -0.55 8.37 8.68 1og6A1 LEU 126 HA -0.04 0.30 0.78 -0.75 4.35 4.63 1og6A1 LEU 126 HB2 -0.13 0.03 -0.09 -0.04 1.64 1.41 1og6A1 LEU 126 HB3 -0.11 -0.00 -0.40 -0.04 1.64 1.08 1og6A1 LEU 126 HG -0.06 0.10 -0.38 -0.04 1.64 1.26 1og6A1 LEU 126 HD13 -0.06 -0.01 -0.39 -0.04 0.93 0.43 1og6A1 LEU 126 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.59 1og6A1 ILE 127 H -0.01 0.37 0.14 -0.55 8.25 8.20 1og6A1 ILE 127 HA 0.10 0.19 0.98 -0.75 4.18 4.69 1og6A1 ILE 127 HB 0.11 -0.01 0.11 -0.04 1.89 2.05 1og6A1 ILE 127 HG12 -0.18 -0.00 0.17 -0.04 1.49 1.44 1og6A1 ILE 127 HG13 0.11 0.03 -0.04 -0.04 1.21 1.28 1og6A1 ILE 127 HG23 0.28 0.05 -0.01 -0.04 0.93 1.21 1og6A1 ILE 127 HD13 0.37 -0.01 -0.01 -0.04 0.88 1.18 1og6A1 HIS 128 H 0.07 0.32 0.21 -0.55 8.41 8.48 1og6A1 HIS 128 HA -0.07 -0.01 0.23 -0.75 4.63 4.02 1og6A1 HIS 128 HB2 -0.06 -0.01 -0.06 -0.04 3.26 3.10 1og6A1 HIS 128 HB3 -0.04 -0.02 -0.06 -0.04 3.20 3.03 1og6A1 HIS 128 HD2 -0.22 -0.14 -0.11 -0.04 6.97 6.46 1og6A1 HIS 128 HE1 -0.33 0.02 -0.11 -0.04 7.75 7.29 1og6A1 ARG 129 H 0.05 0.06 -0.09 -0.55 8.46 7.93 1og6A1 ARG 129 HA 0.14 0.48 0.95 -0.75 4.34 5.15 1og6A1 ARG 129 HB2 -0.14 -0.18 -0.10 -0.04 1.90 1.45 1og6A1 ARG 129 HB3 -0.28 0.14 -0.06 -0.04 1.80 1.56 1og6A1 ARG 129 HG2 0.09 0.16 0.03 -0.04 1.67 1.90 1og6A1 ARG 129 HG3 -0.03 -0.13 -0.27 -0.04 1.67 1.20 1og6A1 ARG 129 HD2 0.08 -0.10 -0.08 -0.04 3.22 3.08 1og6A1 ARG 129 HD3 0.14 0.05 -0.04 -0.04 3.22 3.33 1og6A1 PRO 130 HA -0.31 -0.02 0.48 -0.51 4.44 4.08 1og6A1 PRO 130 HB2 -0.34 -0.01 -0.02 -0.04 2.28 1.88 1og6A1 PRO 130 HB3 -0.77 -0.06 0.09 -0.04 2.02 1.24 1og6A1 PRO 130 HG2 -0.10 -0.03 0.14 -0.04 2.03 1.99 1og6A1 PRO 130 HG3 -0.03 0.16 0.17 -0.04 2.03 2.29 1og6A1 PRO 130 HD2 0.04 0.02 0.26 -0.04 3.68 3.96 1og6A1 PRO 130 HD3 0.28 0.33 0.05 -0.04 3.65 4.27 1og6A1 ASP 131 H -0.20 0.15 0.19 -0.55 8.40 8.00 1og6A1 ASP 131 HA -0.12 0.26 0.84 -0.75 4.63 4.85 1og6A1 ASP 131 HB2 -0.16 0.13 -0.11 -0.04 2.71 2.52 1og6A1 ASP 131 HB3 -0.05 -0.04 0.09 -0.04 2.70 2.66 1og6A1 PRO 132 HA -0.01 0.12 0.47 -0.51 4.44 4.52 1og6A1 PRO 132 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 1og6A1 PRO 132 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1og6A1 PRO 132 HG2 0.10 0.06 0.08 -0.04 2.03 2.24 1og6A1 PRO 132 HG3 0.07 0.07 0.05 -0.04 2.03 2.19 1og6A1 PRO 132 HD2 0.22 0.05 0.21 -0.04 3.68 4.13 1og6A1 PRO 132 HD3 0.23 0.25 0.25 -0.04 3.65 4.34 1og6A1 LEU 133 H 0.05 0.04 -0.25 -0.55 8.37 7.67 1og6A1 LEU 133 HA 0.01 0.24 0.67 -0.75 4.35 4.51 1og6A1 LEU 133 HB2 0.05 -0.04 -0.01 -0.04 1.64 1.60 1og6A1 LEU 133 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1og6A1 LEU 133 HG 0.04 -0.05 -0.12 -0.04 1.64 1.47 1og6A1 LEU 133 HD13 0.04 0.00 0.01 -0.04 0.93 0.95 1og6A1 LEU 133 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1og6A1 MET 134 H -0.01 0.34 -0.47 -0.55 8.47 7.78 1og6A1 MET 134 HA -0.01 -0.02 0.40 -0.75 4.52 4.14 1og6A1 MET 134 HB2 -0.03 -0.10 0.13 -0.04 2.15 2.10 1og6A1 MET 134 HB3 -0.05 0.13 0.13 -0.04 2.03 2.19 1og6A1 MET 134 HG2 -0.02 -0.06 -0.47 -0.04 2.63 2.04 1og6A1 MET 134 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.49 1og6A1 MET 134 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1og6A1 ASP 135 H -0.02 0.19 0.15 -0.55 8.40 8.17 1og6A1 ASP 135 HA -0.02 0.21 0.83 -0.75 4.63 4.89 1og6A1 ASP 135 HB2 -0.01 0.17 0.03 -0.04 2.71 2.85 1og6A1 ASP 135 HB3 -0.02 -0.06 0.24 -0.04 2.70 2.82 1og6A1 ALA 136 H -0.03 0.31 0.05 -0.55 8.40 8.19 1og6A1 ALA 136 HA -0.06 0.02 0.33 -0.75 4.34 3.89 1og6A1 ALA 136 HB3 -0.02 0.06 0.02 -0.04 1.41 1.42 1og6A1 ASP 137 H -0.04 0.11 -0.17 -0.55 8.40 7.76 1og6A1 ASP 137 HA -0.05 0.17 0.43 -0.75 4.63 4.43 1og6A1 ASP 137 HB2 -0.03 -0.07 0.07 -0.04 2.71 2.64 1og6A1 ASP 137 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 1og6A1 GLU 138 H -0.05 0.17 -0.17 -0.55 8.60 8.00 1og6A1 GLU 138 HA -0.04 0.05 0.45 -0.75 4.29 4.00 1og6A1 GLU 138 HB2 -0.04 0.18 0.23 -0.04 2.09 2.41 1og6A1 GLU 138 HB3 -0.04 -0.08 0.04 -0.04 1.99 1.87 1og6A1 GLU 138 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.33 1og6A1 GLU 138 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1og6A1 VAL 139 H -0.12 0.37 -0.11 -0.55 8.24 7.84 1og6A1 VAL 139 HA -0.28 0.06 0.55 -0.75 4.13 3.70 1og6A1 VAL 139 HB -0.21 0.04 0.12 -0.04 2.12 2.04 1og6A1 VAL 139 HG13 -0.78 0.01 -0.17 -0.04 0.97 -0.02 1og6A1 VAL 139 HG23 -0.12 -0.00 -0.02 -0.04 0.95 0.77 1og6A1 ALA 140 H -0.17 0.80 0.10 -0.55 8.40 8.59 1og6A1 ALA 140 HA -0.13 0.02 0.35 -0.75 4.34 3.82 1og6A1 ALA 140 HB3 -0.08 0.06 0.08 -0.04 1.41 1.42 1og6A1 ASP 141 H -0.09 0.33 -0.52 -0.55 8.40 7.57 1og6A1 ASP 141 HA -0.00 0.06 0.49 -0.75 4.63 4.42 1og6A1 ASP 141 HB2 -0.04 0.35 0.20 -0.04 2.71 3.18 1og6A1 ASP 141 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.71 1og6A1 ALA 142 H -0.08 0.39 -0.15 -0.55 8.40 8.02 1og6A1 ALA 142 HA 0.11 0.01 0.51 -0.75 4.34 4.21 1og6A1 ALA 142 HB3 0.02 -0.02 0.15 -0.04 1.41 1.52 1og6A1 PHE 143 H 0.03 0.40 -0.38 -0.55 8.34 7.83 1og6A1 PHE 143 HA -0.12 0.04 0.45 -0.75 4.62 4.24 1og6A1 PHE 143 HB2 -0.22 0.12 0.11 -0.04 3.15 3.13 1og6A1 PHE 143 HB3 -1.03 0.03 -0.09 -0.04 3.06 1.93 1og6A1 PHE 143 HD2 -0.05 0.00 -0.22 -0.04 7.28 6.98 1og6A1 PHE 143 HE2 0.08 -0.02 -0.13 -0.04 7.38 7.26 1og6A1 PHE 143 HZ 0.07 -0.06 -0.11 -0.04 7.32 7.18 1og6A1 LYS 144 H 0.13 0.50 -0.01 -0.55 8.42 8.48 1og6A1 LYS 144 HA 0.36 0.08 0.40 -0.75 4.32 4.41 1og6A1 LYS 144 HB2 0.10 0.01 0.21 -0.04 1.87 2.14 1og6A1 LYS 144 HB3 0.12 -0.02 0.05 -0.04 1.79 1.89 1og6A1 LYS 144 HG2 -0.07 -0.02 0.09 -0.04 1.46 1.42 1og6A1 LYS 144 HG3 -0.00 0.14 0.18 -0.04 1.46 1.73 1og6A1 LYS 144 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1og6A1 LYS 144 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.61 1og6A1 LYS 144 HE2 -0.16 -0.02 0.06 -0.04 2.99 2.83 1og6A1 LYS 144 HE3 -0.12 0.08 0.05 -0.04 2.99 2.96 1og6A1 HIS 145 H 0.23 0.39 -0.14 -0.55 8.41 8.34 1og6A1 HIS 145 HA 0.09 0.02 0.34 -0.75 4.63 4.32 1og6A1 HIS 145 HB2 0.06 0.02 0.12 -0.04 3.26 3.43 1og6A1 HIS 145 HB3 0.09 0.05 0.11 -0.04 3.20 3.41 1og6A1 HIS 145 HD2 0.04 0.00 0.00 -0.04 6.97 6.97 1og6A1 HIS 145 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 1og6A1 LEU 146 H 0.24 0.43 -0.22 -0.55 8.37 8.27 1og6A1 LEU 146 HA -0.09 -0.03 0.36 -0.75 4.35 3.83 1og6A1 LEU 146 HB2 0.37 0.15 0.07 -0.04 1.64 2.19 1og6A1 LEU 146 HB3 0.18 -0.09 -0.02 -0.04 1.64 1.67 1og6A1 LEU 146 HG 0.28 0.13 0.09 -0.04 1.64 2.10 1og6A1 LEU 146 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.01 1og6A1 LEU 146 HD23 0.10 -0.02 0.02 -0.04 0.89 0.94 1og6A1 HIS 147 H 0.28 0.44 -0.56 -0.55 8.41 8.03 1og6A1 HIS 147 HA 0.10 0.22 0.66 -0.75 4.63 4.86 1og6A1 HIS 147 HB2 0.23 -0.02 0.04 -0.04 3.26 3.48 1og6A1 HIS 147 HB3 0.24 0.05 0.25 -0.04 3.20 3.68 1og6A1 HIS 147 HD2 -0.08 0.28 0.14 -0.04 6.97 7.27 1og6A1 HIS 147 HE1 0.15 -0.05 -0.02 -0.04 7.75 7.80 1og6A1 GLN 148 H 0.11 0.67 0.18 -0.55 8.47 8.88 1og6A1 GLN 148 HA -0.12 0.06 0.46 -0.75 4.36 4.01 1og6A1 GLN 148 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 1og6A1 GLN 148 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1og6A1 GLN 148 HG2 0.08 -0.01 0.04 -0.04 2.40 2.48 1og6A1 GLN 148 HG3 0.16 0.11 0.05 -0.04 2.39 2.67 1og6A1 GLN 148 HE21 0.07 -0.04 -0.02 -0.04 6.97 6.93 1og6A1 GLN 148 HE22 0.10 0.02 -0.01 -0.04 7.69 7.75 1og6A1 SER 149 H -0.11 0.37 -0.36 -0.55 8.46 7.81 1og6A1 SER 149 HA -0.08 0.12 0.65 -0.75 4.49 4.44 1og6A1 SER 149 HB2 -0.10 -0.03 0.14 -0.04 3.95 3.92 1og6A1 SER 149 HB3 -0.22 -0.03 0.04 -0.04 3.93 3.68 1og6A1 GLY 150 H -0.13 0.45 -0.55 -0.55 8.43 7.65 1og6A1 GLY 150 HA2 -0.12 0.11 0.26 -0.51 4.01 3.74 1og6A1 GLY 150 HA3 -0.09 0.01 0.31 -0.51 4.01 3.74 1og6A1 LYS 151 H -0.05 0.13 -0.35 -0.55 8.42 7.59 1og6A1 LYS 151 HA 0.02 0.28 0.71 -0.75 4.32 4.57 1og6A1 LYS 151 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 1og6A1 LYS 151 HB3 -0.01 -0.13 -0.03 -0.04 1.79 1.58 1og6A1 LYS 151 HG2 -0.01 0.11 0.02 -0.04 1.46 1.54 1og6A1 LYS 151 HG3 -0.04 0.11 -0.06 -0.04 1.46 1.43 1og6A1 LYS 151 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 1og6A1 LYS 151 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.52 1og6A1 LYS 151 HE2 -0.02 0.06 -0.00 -0.04 2.99 2.99 1og6A1 LYS 151 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.89 1og6A1 VAL 152 H -0.02 0.48 -0.02 -0.55 8.24 8.13 1og6A1 VAL 152 HA -0.17 0.13 0.89 -0.75 4.13 4.23 1og6A1 VAL 152 HB -0.15 0.02 -0.19 -0.04 2.12 1.76 1og6A1 VAL 152 HG13 -0.92 -0.04 -0.39 -0.04 0.97 -0.42 1og6A1 VAL 152 HG23 -0.08 -0.04 -0.28 -0.04 0.95 0.50 1og6A1 ARG 153 H -0.23 0.48 0.06 -0.55 8.46 8.21 1og6A1 ARG 153 HA -0.23 0.10 0.56 -0.75 4.34 4.01 1og6A1 ARG 153 HB2 -0.24 0.18 0.34 -0.04 1.90 2.14 1og6A1 ARG 153 HB3 -0.56 -0.04 0.07 -0.04 1.80 1.22 1og6A1 ARG 153 HG2 0.11 0.22 0.07 -0.04 1.67 2.03 1og6A1 ARG 153 HG3 0.08 -0.07 0.04 -0.04 1.67 1.68 1og6A1 ARG 153 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1og6A1 ARG 153 HD3 -0.10 0.02 -0.06 -0.04 3.22 3.04 1og6A1 HIS 154 H -0.42 0.27 -0.01 -0.55 8.41 7.71 1og6A1 HIS 154 HA -0.41 0.24 0.93 -0.75 4.63 4.64 1og6A1 HIS 154 HB2 -0.18 -0.02 0.12 -0.04 3.26 3.14 1og6A1 HIS 154 HB3 -0.18 -0.04 0.09 -0.04 3.20 3.03 1og6A1 HIS 154 HD2 -0.11 0.02 0.04 -0.04 6.97 6.88 1og6A1 HIS 154 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 1og6A1 PHE 155 H -0.04 0.29 0.16 -0.55 8.34 8.20 1og6A1 PHE 155 HA -0.34 0.17 1.11 -0.75 4.62 4.80 1og6A1 PHE 155 HB2 -0.32 0.03 0.02 -0.04 3.15 2.83 1og6A1 PHE 155 HB3 -0.86 0.02 0.04 -0.04 3.06 2.22 1og6A1 PHE 155 HD2 -1.39 0.01 -0.11 -0.04 7.28 5.75 1og6A1 PHE 155 HE2 -0.53 0.04 -0.17 -0.04 7.38 6.68 1og6A1 PHE 155 HZ -0.09 0.06 -0.24 -0.04 7.32 7.01 1og6A1 GLY 156 H -0.09 0.58 0.30 -0.55 8.43 8.67 1og6A1 GLY 156 HA2 -0.04 0.11 0.82 -0.51 4.01 4.40 1og6A1 GLY 156 HA3 -0.05 0.01 0.29 -0.51 4.01 3.76 1og6A1 VAL 157 H -0.07 0.61 0.27 -0.55 8.24 8.51 1og6A1 VAL 157 HA -0.32 0.01 0.85 -0.75 4.13 3.91 1og6A1 VAL 157 HB -1.93 -0.02 0.06 -0.04 2.12 0.19 1og6A1 VAL 157 HG13 -0.48 0.00 -0.20 -0.04 0.97 0.25 1og6A1 VAL 157 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 1og6A1 SER 158 H -0.32 0.44 0.07 -0.55 8.46 8.10 1og6A1 SER 158 HA 0.08 0.04 0.81 -0.75 4.49 4.66 1og6A1 SER 158 HB2 -0.04 -0.16 -0.30 -0.04 3.95 3.41 1og6A1 SER 158 HB3 0.04 0.41 0.12 -0.04 3.93 4.46 1og6A1 ASN 159 H 0.25 0.39 0.01 -0.55 8.53 8.63 1og6A1 ASN 159 HA 0.26 -0.02 0.32 -0.75 4.76 4.57 1og6A1 ASN 159 HB2 0.24 0.23 0.16 -0.04 2.88 3.47 1og6A1 ASN 159 HB3 0.25 -0.06 0.24 -0.04 2.79 3.17 1og6A1 ASN 159 HD21 0.04 -0.10 -0.10 -0.04 7.03 6.84 1og6A1 ASN 159 HD22 0.16 0.20 -0.14 -0.04 7.74 7.92 1og6A1 PHE 160 H 0.37 0.04 -0.32 -0.55 8.34 7.87 1og6A1 PHE 160 HA 0.08 0.15 0.70 -0.75 4.62 4.80 1og6A1 PHE 160 HB2 0.23 -0.01 -0.12 -0.04 3.15 3.21 1og6A1 PHE 160 HB3 0.21 0.04 -0.15 -0.04 3.06 3.12 1og6A1 PHE 160 HD2 0.07 0.10 -0.48 -0.04 7.28 6.93 1og6A1 PHE 160 HE2 -0.02 0.07 -0.28 -0.04 7.38 7.10 1og6A1 PHE 160 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.19 1og6A1 THR 161 H 0.01 0.04 0.18 -0.55 8.28 7.96 1og6A1 THR 161 HA 0.08 0.25 0.56 -0.75 4.39 4.52 1og6A1 THR 161 HB -0.01 -0.21 0.18 -0.04 4.32 4.24 1og6A1 THR 161 HG23 0.03 -0.13 0.07 -0.04 1.22 1.14 1og6A1 PRO 162 HA 0.07 0.13 0.49 -0.51 4.44 4.61 1og6A1 PRO 162 HB2 0.02 0.04 0.04 -0.04 2.28 2.33 1og6A1 PRO 162 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 1og6A1 PRO 162 HG2 0.00 0.16 -0.13 -0.04 2.03 2.02 1og6A1 PRO 162 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1og6A1 PRO 162 HD2 0.03 0.13 0.17 -0.04 3.68 3.97 1og6A1 PRO 162 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 1og6A1 ALA 163 H 0.05 0.03 -0.41 -0.55 8.40 7.53 1og6A1 ALA 163 HA 0.06 0.24 0.68 -0.75 4.34 4.56 1og6A1 ALA 163 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1og6A1 GLN 164 H 0.03 0.03 -0.08 -0.55 8.47 7.91 1og6A1 GLN 164 HA -0.06 0.15 0.57 -0.75 4.36 4.27 1og6A1 GLN 164 HB2 -0.36 -0.06 0.12 -0.04 2.15 1.81 1og6A1 GLN 164 HB3 -0.60 0.05 0.10 -0.04 2.02 1.53 1og6A1 GLN 164 HG2 -0.15 0.11 0.01 -0.04 2.40 2.32 1og6A1 GLN 164 HG3 -0.08 -0.12 0.10 -0.04 2.39 2.25 1og6A1 GLN 164 HE21 -0.12 0.08 -0.03 -0.04 6.97 6.87 1og6A1 GLN 164 HE22 -0.12 0.04 -0.03 -0.04 7.69 7.54 1og6A1 PHE 165 H 0.33 0.54 -0.16 -0.55 8.34 8.49 1og6A1 PHE 165 HA 0.42 0.05 0.40 -0.75 4.62 4.73 1og6A1 PHE 165 HB2 0.23 0.00 -0.07 -0.04 3.15 3.27 1og6A1 PHE 165 HB3 0.12 0.04 0.02 -0.04 3.06 3.20 1og6A1 PHE 165 HD2 0.07 -0.03 -0.30 -0.04 7.28 6.98 1og6A1 PHE 165 HE2 0.02 0.08 -0.18 -0.04 7.38 7.25 1og6A1 PHE 165 HZ 0.01 0.18 -0.12 -0.04 7.32 7.35 1og6A1 ALA 166 H 0.28 0.26 -0.39 -0.55 8.40 8.01 1og6A1 ALA 166 HA 0.23 0.08 0.34 -0.75 4.34 4.23 1og6A1 ALA 166 HB3 0.12 0.03 0.12 -0.04 1.41 1.64 1og6A1 LEU 167 H 0.09 0.23 -0.55 -0.55 8.37 7.59 1og6A1 LEU 167 HA 0.03 0.08 0.45 -0.75 4.35 4.16 1og6A1 LEU 167 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 1og6A1 LEU 167 HB3 0.02 0.02 0.21 -0.04 1.64 1.84 1og6A1 LEU 167 HG 0.00 -0.04 -0.29 -0.04 1.64 1.28 1og6A1 LEU 167 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1og6A1 LEU 167 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1og6A1 LEU 168 H 0.07 0.44 -0.11 -0.55 8.37 8.23 1og6A1 LEU 168 HA 0.00 -0.06 0.40 -0.75 4.35 3.94 1og6A1 LEU 168 HB2 0.15 -0.06 0.11 -0.04 1.64 1.80 1og6A1 LEU 168 HB3 0.03 0.13 0.11 -0.04 1.64 1.87 1og6A1 LEU 168 HG -0.01 0.08 -0.31 -0.04 1.64 1.35 1og6A1 LEU 168 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.83 1og6A1 LEU 168 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1og6A1 GLN 169 H -0.04 0.50 -0.25 -0.55 8.47 8.14 1og6A1 GLN 169 HA -0.05 0.04 0.42 -0.75 4.36 4.02 1og6A1 GLN 169 HB2 -0.13 0.02 0.07 -0.04 2.15 2.07 1og6A1 GLN 169 HB3 0.06 0.07 0.03 -0.04 2.02 2.14 1og6A1 GLN 169 HG2 0.13 -0.01 -0.04 -0.04 2.40 2.44 1og6A1 GLN 169 HG3 0.04 0.05 -0.15 -0.04 2.39 2.30 1og6A1 GLN 169 HE21 0.05 0.22 -0.03 -0.04 6.97 7.16 1og6A1 GLN 169 HE22 0.00 -0.02 0.23 -0.04 7.69 7.86 1og6A1 SER 170 H 0.01 0.33 -0.42 -0.55 8.46 7.84 1og6A1 SER 170 HA 0.00 0.07 0.39 -0.75 4.49 4.20 1og6A1 SER 170 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 1og6A1 SER 170 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 1og6A1 ARG 171 H -0.02 0.32 -0.51 -0.55 8.46 7.69 1og6A1 ARG 171 HA -0.04 0.15 0.77 -0.75 4.34 4.46 1og6A1 ARG 171 HB2 -0.05 0.10 0.01 -0.04 1.90 1.92 1og6A1 ARG 171 HB3 -0.05 -0.08 0.04 -0.04 1.80 1.67 1og6A1 ARG 171 HG2 -0.02 0.16 -0.09 -0.04 1.67 1.68 1og6A1 ARG 171 HG3 -0.03 -0.29 -0.22 -0.04 1.67 1.08 1og6A1 ARG 171 HD2 -0.03 -0.10 -0.06 -0.04 3.22 2.99 1og6A1 ARG 171 HD3 -0.03 0.22 -0.17 -0.04 3.22 3.20 1og6A1 LEU 172 H -0.05 0.39 -0.21 -0.55 8.37 7.96 1og6A1 LEU 172 HA -0.19 0.20 1.08 -0.75 4.35 4.69 1og6A1 LEU 172 HB2 0.01 0.06 0.15 -0.04 1.64 1.81 1og6A1 LEU 172 HB3 0.02 -0.03 0.05 -0.04 1.64 1.63 1og6A1 LEU 172 HG 0.03 0.06 -0.08 -0.04 1.64 1.61 1og6A1 LEU 172 HD13 0.31 -0.02 -0.07 -0.04 0.93 1.10 1og6A1 LEU 172 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1og6A1 PRO 173 HA -0.17 0.13 0.53 -0.51 4.44 4.42 1og6A1 PRO 173 HB2 -0.28 0.02 0.07 -0.04 2.28 2.05 1og6A1 PRO 173 HB3 -0.23 0.01 0.07 -0.04 2.02 1.82 1og6A1 PRO 173 HG2 -1.56 0.04 -0.01 -0.04 2.03 0.46 1og6A1 PRO 173 HG3 -0.52 0.00 0.06 -0.04 2.03 1.54 1og6A1 PRO 173 HD2 -0.74 0.06 0.27 -0.04 3.68 3.23 1og6A1 PRO 173 HD3 -0.33 0.21 0.17 -0.04 3.65 3.66 1og6A1 PHE 174 H -0.45 0.08 -0.25 -0.55 8.34 7.17 1og6A1 PHE 174 HA -0.00 0.21 0.95 -0.75 4.62 5.03 1og6A1 PHE 174 HB2 0.01 0.08 -0.11 -0.04 3.15 3.09 1og6A1 PHE 174 HB3 -0.04 0.07 0.03 -0.04 3.06 3.08 1og6A1 PHE 174 HD2 -0.15 0.03 -0.04 -0.04 7.28 7.08 1og6A1 PHE 174 HE2 -0.33 -0.03 -0.05 -0.04 7.38 6.92 1og6A1 PHE 174 HZ -0.24 -0.05 -0.24 -0.04 7.32 6.75 1og6A1 THR 175 H 0.14 0.14 0.05 -0.55 8.28 8.06 1og6A1 THR 175 HA 0.09 0.01 0.34 -0.75 4.39 4.08 1og6A1 THR 175 HB 0.06 -0.06 0.01 -0.04 4.32 4.29 1og6A1 THR 175 HG23 0.06 0.06 -0.16 -0.04 1.22 1.14 1og6A1 LEU 176 H 0.06 0.06 0.17 -0.55 8.37 8.11 1og6A1 LEU 176 HA 0.04 0.26 0.55 -0.75 4.35 4.44 1og6A1 LEU 176 HB2 -0.08 -0.02 0.13 -0.04 1.64 1.62 1og6A1 LEU 176 HB3 -0.12 -0.09 0.08 -0.04 1.64 1.47 1og6A1 LEU 176 HG -0.13 0.06 0.05 -0.04 1.64 1.57 1og6A1 LEU 176 HD13 -0.87 -0.04 -0.07 -0.04 0.93 -0.09 1og6A1 LEU 176 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.69 1og6A1 ALA 177 H -0.01 0.51 0.32 -0.55 8.40 8.68 1og6A1 ALA 177 HA -0.06 0.14 0.34 -0.75 4.34 4.01 1og6A1 ALA 177 HB3 -0.17 -0.03 -0.03 -0.04 1.41 1.14 1og6A1 THR 178 H 0.05 0.09 -0.16 -0.55 8.28 7.72 1og6A1 THR 178 HA 0.03 0.25 0.15 -0.75 4.39 4.07 1og6A1 THR 178 HB -0.08 0.29 -0.38 -0.04 4.32 4.10 1og6A1 THR 178 HG23 0.00 -0.08 -0.27 -0.04 1.22 0.84 1og6A1 ASN 179 H 0.05 0.26 -0.13 -0.55 8.53 8.16 1og6A1 ASN 179 HA 0.12 0.23 0.59 -0.75 4.76 4.94 1og6A1 ASN 179 HB2 0.21 0.07 -0.17 -0.04 2.88 2.96 1og6A1 ASN 179 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 1og6A1 ASN 179 HD21 0.18 0.29 -0.06 -0.04 7.03 7.40 1og6A1 ASN 179 HD22 0.01 0.05 -0.10 -0.04 7.74 7.66 1og6A1 GLN 180 H 0.06 0.38 0.11 -0.55 8.47 8.49 1og6A1 GLN 180 HA 0.13 0.22 0.63 -0.75 4.36 4.59 1og6A1 GLN 180 HB2 0.08 0.01 0.07 -0.04 2.15 2.27 1og6A1 GLN 180 HB3 0.07 -0.01 0.17 -0.04 2.02 2.21 1og6A1 GLN 180 HG2 0.18 -0.09 -0.12 -0.04 2.40 2.32 1og6A1 GLN 180 HG3 0.40 0.15 -0.23 -0.04 2.39 2.67 1og6A1 GLN 180 HE21 -0.03 -0.01 -0.16 -0.04 6.97 6.73 1og6A1 GLN 180 HE22 -0.12 -0.06 -0.17 -0.04 7.69 7.30 1og6A1 VAL 181 H 0.10 0.46 0.40 -0.55 8.24 8.65 1og6A1 VAL 181 HA 0.30 0.07 0.92 -0.75 4.13 4.66 1og6A1 VAL 181 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1og6A1 VAL 181 HG13 0.13 0.01 -0.21 -0.04 0.97 0.86 1og6A1 VAL 181 HG23 -0.00 0.05 -0.09 -0.04 0.95 0.87 1og6A1 GLU 182 H -0.53 0.12 0.13 -0.55 8.60 7.78 1og6A1 GLU 182 HA -1.18 0.11 0.75 -0.75 4.29 3.22 1og6A1 GLU 182 HB2 -3.68 -0.07 0.01 -0.04 2.09 -1.69 1og6A1 GLU 182 HB3 -1.08 -0.03 0.13 -0.04 1.99 0.97 1og6A1 GLU 182 HG2 -0.57 0.03 -0.31 -0.04 2.34 1.44 1og6A1 GLU 182 HG3 -0.86 0.22 -0.08 -0.04 2.34 1.58 1og6A1 ILE 183 H -0.24 0.35 0.12 -0.55 8.25 7.93 1og6A1 ILE 183 HA 0.01 0.23 0.96 -0.75 4.18 4.63 1og6A1 ILE 183 HB 0.01 -0.02 0.03 -0.04 1.89 1.87 1og6A1 ILE 183 HG12 -0.03 0.02 -0.32 -0.04 1.49 1.13 1og6A1 ILE 183 HG13 -0.09 -0.04 -0.57 -0.04 1.21 0.46 1og6A1 ILE 183 HG23 0.11 0.01 -0.09 -0.04 0.93 0.92 1og6A1 ILE 183 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 1og6A1 SER 184 H 0.09 0.52 0.22 -0.55 8.46 8.74 1og6A1 SER 184 HA 0.07 0.20 0.57 -0.75 4.49 4.58 1og6A1 SER 184 HB2 -0.10 0.45 0.28 -0.04 3.95 4.53 1og6A1 SER 184 HB3 -0.05 0.17 -0.10 -0.04 3.93 3.90 1og6A1 PRO 185 HA -1.21 0.12 0.39 -0.51 4.44 3.23 1og6A1 PRO 185 HB2 -0.69 -0.00 -0.02 -0.04 2.28 1.53 1og6A1 PRO 185 HB3 -1.31 0.11 0.04 -0.04 2.02 0.81 1og6A1 PRO 185 HG2 -0.72 0.01 0.07 -0.04 2.03 1.35 1og6A1 PRO 185 HG3 -1.90 0.08 0.01 -0.04 2.03 0.18 1og6A1 PRO 185 HD2 -0.35 0.11 0.23 -0.04 3.68 3.63 1og6A1 PRO 185 HD3 -0.16 0.20 0.23 -0.04 3.65 3.87 1og6A1 VAL 186 H -0.27 0.02 -0.50 -0.55 8.24 6.94 1og6A1 VAL 186 HA -0.07 0.29 0.73 -0.75 4.13 4.32 1og6A1 VAL 186 HB -0.11 0.04 0.06 -0.04 2.12 2.08 1og6A1 VAL 186 HG13 -0.83 0.01 -0.13 -0.04 0.97 -0.02 1og6A1 VAL 186 HG23 -0.13 -0.02 -0.21 -0.04 0.95 0.54 1og6A1 HIS 187 H -0.03 0.46 -0.38 -0.55 8.41 7.91 1og6A1 HIS 187 HA -0.02 0.14 0.73 -0.75 4.63 4.72 1og6A1 HIS 187 HB2 -0.09 -0.02 -0.22 -0.04 3.26 2.89 1og6A1 HIS 187 HB3 -0.13 -0.04 0.06 -0.04 3.20 3.04 1og6A1 HIS 187 HD2 -0.17 0.18 -0.05 -0.04 6.97 6.89 1og6A1 HIS 187 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 1og6A1 GLN 188 H -0.13 0.19 0.02 -0.55 8.47 8.00 1og6A1 GLN 188 HA 0.03 0.23 1.05 -0.75 4.36 4.92 1og6A1 GLN 188 HB2 0.01 0.06 0.01 -0.04 2.15 2.18 1og6A1 GLN 188 HB3 0.11 -0.05 0.11 -0.04 2.02 2.15 1og6A1 GLN 188 HG2 0.13 0.08 -0.18 -0.04 2.40 2.39 1og6A1 GLN 188 HG3 -0.04 0.00 -0.20 -0.04 2.39 2.11 1og6A1 GLN 188 HE21 -0.16 -0.02 0.09 -0.04 6.97 6.84 1og6A1 GLN 188 HE22 -0.26 0.32 0.08 -0.04 7.69 7.79 1og6A1 PRO 189 HA -0.02 0.09 0.33 -0.51 4.44 4.33 1og6A1 PRO 189 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 1og6A1 PRO 189 HB3 -0.09 0.07 0.12 -0.04 2.02 2.08 1og6A1 PRO 189 HG2 -0.16 0.03 -0.04 -0.04 2.03 1.82 1og6A1 PRO 189 HG3 -0.37 0.08 0.02 -0.04 2.03 1.71 1og6A1 PRO 189 HD2 -0.69 0.13 -0.42 -0.04 3.68 2.66 1og6A1 PRO 189 HD3 -0.45 0.14 0.12 -0.04 3.65 3.42 1og6A1 LEU 190 H -0.02 0.19 -0.55 -0.55 8.37 7.44 1og6A1 LEU 190 HA 0.01 -0.02 0.61 -0.75 4.35 4.20 1og6A1 LEU 190 HB2 0.02 0.17 0.05 -0.04 1.64 1.84 1og6A1 LEU 190 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1og6A1 LEU 190 HG 0.03 -0.04 0.00 -0.04 1.64 1.59 1og6A1 LEU 190 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1og6A1 LEU 190 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 1og6A1 LEU 191 H 0.04 0.71 0.05 -0.55 8.37 8.63 1og6A1 LEU 191 HA 0.02 0.06 0.51 -0.75 4.35 4.19 1og6A1 LEU 191 HB2 0.11 0.11 0.14 -0.04 1.64 1.95 1og6A1 LEU 191 HB3 0.10 0.02 0.07 -0.04 1.64 1.80 1og6A1 LEU 191 HG 0.06 0.01 0.04 -0.04 1.64 1.71 1og6A1 LEU 191 HD13 0.12 -0.05 0.06 -0.04 0.93 1.02 1og6A1 LEU 191 HD23 0.30 0.01 -0.01 -0.04 0.89 1.15 1og6A1 LEU 192 H 0.03 0.12 -0.41 -0.55 8.37 7.56 1og6A1 LEU 192 HA 0.03 0.23 0.92 -0.75 4.35 4.77 1og6A1 LEU 192 HB2 0.05 0.02 0.06 -0.04 1.64 1.72 1og6A1 LEU 192 HB3 0.07 0.06 -0.15 -0.04 1.64 1.58 1og6A1 LEU 192 HG 0.05 -0.03 -0.09 -0.04 1.64 1.54 1og6A1 LEU 192 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1og6A1 LEU 192 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1og6A1 ASP 193 H 0.02 0.23 0.18 -0.55 8.40 8.29 1og6A1 ASP 193 HA 0.02 0.19 0.67 -0.75 4.63 4.76 1og6A1 ASP 193 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 1og6A1 ASP 193 HB3 0.02 0.29 0.23 -0.04 2.70 3.20 1og6A1 GLY 194 H 0.01 0.09 -0.51 -0.55 8.43 7.47 1og6A1 GLY 194 HA2 -0.01 0.05 0.22 -0.51 4.01 3.75 1og6A1 GLY 194 HA3 -0.00 0.22 0.60 -0.51 4.01 4.32 1og6A1 THR 195 H 0.00 0.11 -0.11 -0.55 8.28 7.73 1og6A1 THR 195 HA -0.02 0.12 0.50 -0.75 4.39 4.24 1og6A1 THR 195 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1og6A1 THR 195 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 1og6A1 LEU 196 H -0.02 0.34 0.06 -0.55 8.37 8.20 1og6A1 LEU 196 HA -0.06 0.14 0.49 -0.75 4.35 4.17 1og6A1 LEU 196 HB2 -0.04 0.07 0.02 -0.04 1.64 1.66 1og6A1 LEU 196 HB3 -0.05 0.04 0.06 -0.04 1.64 1.64 1og6A1 LEU 196 HG -0.01 -0.05 -0.07 -0.04 1.64 1.47 1og6A1 LEU 196 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.74 1og6A1 LEU 196 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1og6A1 ASP 197 H -0.04 -0.01 -0.63 -0.55 8.40 7.18 1og6A1 ASP 197 HA -0.05 0.14 0.44 -0.75 4.63 4.41 1og6A1 ASP 197 HB2 -0.03 0.06 0.00 -0.04 2.71 2.71 1og6A1 ASP 197 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 1og6A1 GLN 198 H -0.07 0.27 -0.28 -0.55 8.47 7.85 1og6A1 GLN 198 HA -0.07 0.08 0.46 -0.75 4.36 4.07 1og6A1 GLN 198 HB2 -0.08 -0.00 0.14 -0.04 2.15 2.17 1og6A1 GLN 198 HB3 -0.14 0.16 0.22 -0.04 2.02 2.22 1og6A1 GLN 198 HG2 -0.35 0.04 -0.27 -0.04 2.40 1.77 1og6A1 GLN 198 HG3 -0.13 0.01 -0.05 -0.04 2.39 2.17 1og6A1 GLN 198 HE21 0.06 0.16 0.17 -0.04 6.97 7.32 1og6A1 GLN 198 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1og6A1 LEU 199 H -0.14 0.31 -0.07 -0.55 8.37 7.93 1og6A1 LEU 199 HA -0.17 0.00 0.31 -0.75 4.35 3.73 1og6A1 LEU 199 HB2 -0.09 -0.05 0.10 -0.04 1.64 1.56 1og6A1 LEU 199 HB3 -0.10 0.51 0.08 -0.04 1.64 2.10 1og6A1 LEU 199 HG -0.17 0.10 0.07 -0.04 1.64 1.60 1og6A1 LEU 199 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1og6A1 LEU 199 HD23 -0.36 -0.02 -0.12 -0.04 0.89 0.35 1og6A1 GLN 200 H -0.08 0.38 -0.34 -0.55 8.47 7.89 1og6A1 GLN 200 HA -0.06 0.14 0.39 -0.75 4.36 4.08 1og6A1 GLN 200 HB2 -0.07 -0.01 0.03 -0.04 2.15 2.06 1og6A1 GLN 200 HB3 -0.06 -0.00 0.03 -0.04 2.02 1.95 1og6A1 GLN 200 HG2 -0.05 -0.00 -0.09 -0.04 2.40 2.21 1og6A1 GLN 200 HG3 -0.07 0.18 -0.07 -0.04 2.39 2.39 1og6A1 GLN 200 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.77 1og6A1 GLN 200 HE22 -0.05 0.02 -0.07 -0.04 7.69 7.55 1og6A1 GLN 201 H -0.06 0.35 -0.32 -0.55 8.47 7.89 1og6A1 GLN 201 HA -0.03 0.00 0.39 -0.75 4.36 3.96 1og6A1 GLN 201 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.22 1og6A1 GLN 201 HB3 -0.05 0.11 0.24 -0.04 2.02 2.29 1og6A1 GLN 201 HG2 -0.02 0.02 -0.25 -0.04 2.40 2.11 1og6A1 GLN 201 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 1og6A1 GLN 201 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1og6A1 GLN 201 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.63 1og6A1 LEU 202 H -0.06 0.43 -0.21 -0.55 8.37 7.99 1og6A1 LEU 202 HA -0.01 0.10 0.68 -0.75 4.35 4.36 1og6A1 LEU 202 HB2 -0.06 0.00 -0.01 -0.04 1.64 1.54 1og6A1 LEU 202 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 1og6A1 LEU 202 HG -0.05 0.07 -0.07 -0.04 1.64 1.56 1og6A1 LEU 202 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.70 1og6A1 LEU 202 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1og6A1 ARG 203 H -0.04 0.31 -0.46 -0.55 8.46 7.71 1og6A1 ARG 203 HA -0.04 0.06 0.26 -0.75 4.34 3.87 1og6A1 ARG 203 HB2 -0.02 0.16 0.01 -0.04 1.90 2.01 1og6A1 ARG 203 HB3 -0.03 -0.05 0.17 -0.04 1.80 1.85 1og6A1 ARG 203 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1og6A1 ARG 203 HG3 -0.02 0.07 -0.30 -0.04 1.67 1.38 1og6A1 ARG 203 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1og6A1 ARG 203 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1og6A1 VAL 204 H -0.05 0.35 -0.14 -0.55 8.24 7.85 1og6A1 VAL 204 HA -0.04 0.32 0.85 -0.75 4.13 4.51 1og6A1 VAL 204 HB -0.06 -0.17 0.03 -0.04 2.12 1.88 1og6A1 VAL 204 HG13 0.05 -0.01 -0.43 -0.04 0.97 0.54 1og6A1 VAL 204 HG23 0.06 0.02 -0.16 -0.04 0.95 0.83 1og6A1 ARG 205 H -0.07 0.61 0.20 -0.55 8.46 8.65 1og6A1 ARG 205 HA -0.06 0.27 0.53 -0.75 4.34 4.32 1og6A1 ARG 205 HB2 -0.09 -0.10 0.15 -0.04 1.90 1.82 1og6A1 ARG 205 HB3 -0.06 -0.04 -0.09 -0.04 1.80 1.56 1og6A1 ARG 205 HG2 -0.06 -0.12 -0.07 -0.04 1.67 1.38 1og6A1 ARG 205 HG3 -0.06 0.31 0.05 -0.04 1.67 1.93 1og6A1 ARG 205 HD2 -0.06 -0.04 -0.17 -0.04 3.22 2.91 1og6A1 ARG 205 HD3 -0.06 0.03 -0.12 -0.04 3.22 3.03 1og6A1 PRO 206 HA -0.00 -0.17 0.51 -0.51 4.44 4.27 1og6A1 PRO 206 HB2 -0.00 -0.02 -0.10 -0.04 2.28 2.12 1og6A1 PRO 206 HB3 -0.02 0.01 0.01 -0.04 2.02 1.97 1og6A1 PRO 206 HG2 -0.03 -0.08 -0.04 -0.04 2.03 1.83 1og6A1 PRO 206 HG3 -0.04 -0.06 -0.07 -0.04 2.03 1.82 1og6A1 PRO 206 HD2 -0.05 0.43 -0.07 -0.04 3.68 3.95 1og6A1 PRO 206 HD3 -0.05 0.23 0.17 -0.04 3.65 3.96 1og6A1 MET 207 H 0.04 -0.01 0.03 -0.55 8.47 7.99 1og6A1 MET 207 HA 0.04 0.22 0.66 -0.75 4.52 4.68 1og6A1 MET 207 HB2 0.09 -0.18 0.10 -0.04 2.15 2.12 1og6A1 MET 207 HB3 0.10 0.02 -0.07 -0.04 2.03 2.04 1og6A1 MET 207 HG2 0.12 0.12 -0.09 -0.04 2.63 2.74 1og6A1 MET 207 HG3 0.04 0.06 -0.07 -0.04 2.56 2.56 1og6A1 MET 207 HE3 0.17 0.01 -0.17 -0.04 2.10 2.07 1og6A1 ALA 208 H 0.03 0.57 0.08 -0.55 8.40 8.54 1og6A1 ALA 208 HA 0.01 0.44 1.03 -0.75 4.34 5.06 1og6A1 ALA 208 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 1og6A1 TRP 209 H -0.03 0.48 0.15 -0.55 7.97 8.03 1og6A1 TRP 209 HA 0.02 0.17 0.87 -0.75 4.62 4.93 1og6A1 TRP 209 HB2 -0.05 -0.12 0.02 -0.04 3.23 3.04 1og6A1 TRP 209 HB3 -0.03 0.05 -0.10 -0.04 3.23 3.11 1og6A1 TRP 209 HD1 -0.01 0.10 -0.43 -0.04 7.22 6.83 1og6A1 TRP 209 HE1 0.01 0.08 -0.09 -0.04 10.20 10.16 1og6A1 TRP 209 HE3 -0.06 -0.06 -0.26 -0.04 7.59 7.17 1og6A1 TRP 209 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.38 1og6A1 TRP 209 HZ3 -0.06 -0.01 -0.10 -0.04 7.13 6.92 1og6A1 TRP 209 HH2 -0.09 0.03 -0.05 -0.04 7.19 7.04 1og6A1 SER 210 H 0.38 0.14 0.11 -0.55 8.46 8.54 1og6A1 SER 210 HA 0.24 -0.09 0.38 -0.75 4.49 4.27 1og6A1 SER 210 HB2 0.27 0.17 -0.17 -0.04 3.95 4.17 1og6A1 SER 210 HB3 0.20 -0.16 0.12 -0.04 3.93 4.05 1og6A1 CYS 211 H 0.12 0.17 -0.04 -0.55 8.50 8.20 1og6A1 CYS 211 HA 0.01 0.43 0.57 -0.75 4.58 4.84 1og6A1 CYS 211 HB2 0.10 -0.11 0.04 -0.04 2.97 2.96 1og6A1 CYS 211 HB3 0.07 0.06 -0.01 -0.04 2.97 3.05 1og6A1 LEU 212 H 0.10 -0.01 -0.13 -0.55 8.37 7.79 1og6A1 LEU 212 HA -0.06 0.31 0.70 -0.75 4.35 4.54 1og6A1 LEU 212 HB2 0.17 -0.07 -0.00 -0.04 1.64 1.70 1og6A1 LEU 212 HB3 0.29 -0.04 0.13 -0.04 1.64 1.98 1og6A1 LEU 212 HG 0.12 0.12 -0.06 -0.04 1.64 1.78 1og6A1 LEU 212 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 1og6A1 LEU 212 HD23 0.38 -0.00 -0.02 -0.04 0.89 1.20 1og6A1 GLY 213 H 0.01 0.39 -0.85 -0.55 8.43 7.43 1og6A1 GLY 213 HA2 0.03 0.22 0.19 -0.51 4.01 3.94 1og6A1 GLY 213 HA3 -0.04 0.12 0.27 -0.51 4.01 3.84 1og6A1 GLY 214 H 0.17 0.00 -0.17 -0.55 8.43 7.89 1og6A1 GLY 214 HA2 0.21 0.00 0.28 -0.51 4.01 3.99 1og6A1 GLY 214 HA3 0.17 0.15 0.39 -0.51 4.01 4.22 1og6A1 GLY 215 H 0.12 0.31 -1.09 -0.55 8.43 7.22 1og6A1 GLY 215 HA2 0.30 -0.02 0.27 -0.51 4.01 4.05 1og6A1 GLY 215 HA3 0.13 0.22 0.74 -0.51 4.01 4.59 1og6A1 ARG 216 H 0.09 0.55 -0.08 -0.55 8.46 8.47 1og6A1 ARG 216 HA 0.13 0.04 0.55 -0.75 4.34 4.30 1og6A1 ARG 216 HB2 0.15 -0.09 0.19 -0.04 1.90 2.11 1og6A1 ARG 216 HB3 0.10 0.05 0.08 -0.04 1.80 1.99 1og6A1 ARG 216 HG2 0.06 0.26 0.13 -0.04 1.67 2.08 1og6A1 ARG 216 HG3 0.16 -0.00 -0.17 -0.04 1.67 1.62 1og6A1 ARG 216 HD2 0.15 -0.03 0.01 -0.04 3.22 3.32 1og6A1 ARG 216 HD3 0.11 -0.02 0.03 -0.04 3.22 3.29 1og6A1 LEU 217 H -0.01 0.12 -0.58 -0.55 8.37 7.35 1og6A1 LEU 217 HA -0.45 0.14 0.44 -0.75 4.35 3.73 1og6A1 LEU 217 HB2 -0.39 0.01 -0.07 -0.04 1.64 1.15 1og6A1 LEU 217 HB3 -0.71 -0.07 -0.00 -0.04 1.64 0.82 1og6A1 LEU 217 HG -0.59 0.04 -0.04 -0.04 1.64 1.01 1og6A1 LEU 217 HD13 -0.45 -0.01 -0.04 -0.04 0.93 0.38 1og6A1 LEU 217 HD23 -0.68 0.01 -0.23 -0.04 0.89 -0.05 1og6A1 PHE 218 H 0.24 0.17 -0.16 -0.55 8.34 8.03 1og6A1 PHE 218 HA 0.00 0.19 0.58 -0.75 4.62 4.64 1og6A1 PHE 218 HB2 0.00 0.06 -0.02 -0.04 3.15 3.15 1og6A1 PHE 218 HB3 -0.00 0.01 0.08 -0.04 3.06 3.11 1og6A1 PHE 218 HD2 -0.01 0.12 0.03 -0.04 7.28 7.38 1og6A1 PHE 218 HE2 -0.02 -0.10 -0.01 -0.04 7.38 7.21 1og6A1 PHE 218 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 1og6A1 ASN 219 H 0.17 -0.06 -0.34 -0.55 8.53 7.75 1og6A1 ASN 219 HA 0.11 0.21 0.84 -0.75 4.76 5.16 1og6A1 ASN 219 HB2 0.11 -0.14 0.14 -0.04 2.88 2.96 1og6A1 ASN 219 HB3 0.08 -0.00 -0.02 -0.04 2.79 2.80 1og6A1 ASN 219 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.94 1og6A1 ASN 219 HD22 0.08 0.08 -0.12 -0.04 7.74 7.73 1og6A1 ASP 220 H 0.16 0.10 0.10 -0.55 8.40 8.21 1og6A1 ASP 220 HA 0.10 -0.07 0.36 -0.75 4.63 4.27 1og6A1 ASP 220 HB2 0.40 0.32 0.15 -0.04 2.71 3.53 1og6A1 ASP 220 HB3 0.14 -0.14 -0.01 -0.04 2.70 2.66 1og6A1 ASP 221 H 0.06 0.08 0.19 -0.55 8.40 8.18 1og6A1 ASP 221 HA 0.04 0.15 0.44 -0.75 4.63 4.50 1og6A1 ASP 221 HB2 0.03 0.02 0.18 -0.04 2.71 2.90 1og6A1 ASP 221 HB3 0.03 -0.06 0.15 -0.04 2.70 2.78 1og6A1 TYR 222 H 0.08 0.01 -0.08 -0.55 8.29 7.75 1og6A1 TYR 222 HA -0.18 0.05 0.30 -0.75 4.56 3.97 1og6A1 TYR 222 HB2 -0.21 -0.05 0.11 -0.04 3.06 2.87 1og6A1 TYR 222 HB3 -0.51 -0.01 -0.03 -0.04 2.98 2.40 1og6A1 TYR 222 HD2 -1.14 -0.02 -0.10 -0.04 7.15 5.85 1og6A1 TYR 222 HE2 -0.22 0.05 0.04 -0.04 6.85 6.68 1og6A1 PHE 223 H 0.10 0.35 -0.74 -0.55 8.34 7.50 1og6A1 PHE 223 HA -0.09 0.26 1.08 -0.75 4.62 5.12 1og6A1 PHE 223 HB2 -0.02 0.21 0.10 -0.04 3.15 3.40 1og6A1 PHE 223 HB3 -0.08 -0.12 0.20 -0.04 3.06 3.02 1og6A1 PHE 223 HD2 0.02 0.09 0.00 -0.04 7.28 7.34 1og6A1 PHE 223 HE2 0.05 0.04 -0.02 -0.04 7.38 7.40 1og6A1 PHE 223 HZ -0.00 0.03 -0.00 -0.04 7.32 7.30 1og6A1 GLN 224 H -0.06 0.29 -0.11 -0.55 8.47 8.04 1og6A1 GLN 224 HA 0.01 0.10 0.59 -0.75 4.36 4.31 1og6A1 GLN 224 HB2 -0.02 0.15 0.15 -0.04 2.15 2.39 1og6A1 GLN 224 HB3 -0.04 0.02 0.11 -0.04 2.02 2.06 1og6A1 GLN 224 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.36 1og6A1 GLN 224 HG3 -0.02 -0.05 -0.07 -0.04 2.39 2.21 1og6A1 GLN 224 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1og6A1 GLN 224 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1og6A1 PRO 225 HA -0.04 0.03 0.42 -0.51 4.44 4.34 1og6A1 PRO 225 HB2 -0.08 0.27 0.10 -0.04 2.28 2.54 1og6A1 PRO 225 HB3 -0.06 0.00 0.09 -0.04 2.02 2.02 1og6A1 PRO 225 HG2 -0.13 0.12 0.08 -0.04 2.03 2.06 1og6A1 PRO 225 HG3 -0.08 -0.00 0.08 -0.04 2.03 1.99 1og6A1 PRO 225 HD2 -0.13 0.22 0.13 -0.04 3.68 3.86 1og6A1 PRO 225 HD3 -0.10 0.06 0.18 -0.04 3.65 3.75 1og6A1 LEU 226 H -0.01 0.20 -0.36 -0.55 8.37 7.65 1og6A1 LEU 226 HA -0.10 0.02 0.32 -0.75 4.35 3.84 1og6A1 LEU 226 HB2 -0.01 0.20 -0.16 -0.04 1.64 1.62 1og6A1 LEU 226 HB3 0.06 0.06 0.01 -0.04 1.64 1.73 1og6A1 LEU 226 HG -0.23 -0.05 -0.33 -0.04 1.64 0.98 1og6A1 LEU 226 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.53 1og6A1 LEU 226 HD23 -0.36 0.01 -0.10 -0.04 0.89 0.39 1og6A1 ARG 227 H -0.03 0.46 -0.22 -0.55 8.46 8.12 1og6A1 ARG 227 HA -0.11 -0.03 0.47 -0.75 4.34 3.91 1og6A1 ARG 227 HB2 -0.02 0.12 0.20 -0.04 1.90 2.16 1og6A1 ARG 227 HB3 -0.03 -0.10 0.04 -0.04 1.80 1.66 1og6A1 ARG 227 HG2 -0.17 -0.18 -0.00 -0.04 1.67 1.28 1og6A1 ARG 227 HG3 -0.02 0.45 0.18 -0.04 1.67 2.23 1og6A1 ARG 227 HD2 -0.01 -0.17 0.02 -0.04 3.22 3.01 1og6A1 ARG 227 HD3 -0.07 0.18 0.13 -0.04 3.22 3.42 1og6A1 ASP 228 H -0.03 0.61 -0.16 -0.55 8.40 8.27 1og6A1 ASP 228 HA -0.02 0.01 0.42 -0.75 4.63 4.29 1og6A1 ASP 228 HB2 -0.03 0.17 0.14 -0.04 2.71 2.95 1og6A1 ASP 228 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.63 1og6A1 GLU 229 H -0.06 0.37 -0.41 -0.55 8.60 7.95 1og6A1 GLU 229 HA -0.03 0.05 0.59 -0.75 4.29 4.14 1og6A1 GLU 229 HB2 -0.08 0.15 0.22 -0.04 2.09 2.33 1og6A1 GLU 229 HB3 -0.08 -0.03 -0.04 -0.04 1.99 1.80 1og6A1 GLU 229 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 1og6A1 GLU 229 HG3 -0.05 0.09 0.05 -0.04 2.34 2.38 1og6A1 LEU 230 H -0.09 0.71 0.06 -0.55 8.37 8.51 1og6A1 LEU 230 HA -0.07 0.02 0.36 -0.75 4.35 3.90 1og6A1 LEU 230 HB2 -0.10 0.09 0.11 -0.04 1.64 1.70 1og6A1 LEU 230 HB3 -0.08 -0.10 0.09 -0.04 1.64 1.51 1og6A1 LEU 230 HG -0.19 0.31 0.09 -0.04 1.64 1.81 1og6A1 LEU 230 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.54 1og6A1 LEU 230 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.56 1og6A1 ALA 231 H -0.04 0.29 -0.82 -0.55 8.40 7.29 1og6A1 ALA 231 HA -0.00 0.00 0.51 -0.75 4.34 4.09 1og6A1 ALA 231 HB3 -0.01 0.07 0.07 -0.04 1.41 1.50 1og6A1 VAL 232 H -0.01 0.35 -0.07 -0.55 8.24 7.96 1og6A1 VAL 232 HA 0.00 0.06 0.57 -0.75 4.13 4.01 1og6A1 VAL 232 HB -0.00 0.07 0.20 -0.04 2.12 2.35 1og6A1 VAL 232 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1og6A1 VAL 232 HG23 -0.00 0.11 0.11 -0.04 0.95 1.12 1og6A1 VAL 233 H -0.00 0.71 -0.01 -0.55 8.24 8.39 1og6A1 VAL 233 HA 0.03 0.05 0.41 -0.75 4.13 3.86 1og6A1 VAL 233 HB 0.01 0.06 -0.01 -0.04 2.12 2.13 1og6A1 VAL 233 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 1og6A1 VAL 233 HG23 0.03 0.03 -0.01 -0.04 0.95 0.95 1og6A1 ALA 234 H 0.01 0.15 -0.87 -0.55 8.40 7.14 1og6A1 ALA 234 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 1og6A1 ALA 234 HB3 0.01 0.14 0.03 -0.04 1.41 1.55 1og6A1 GLU 235 H 0.01 0.43 -0.02 -0.55 8.60 8.48 1og6A1 GLU 235 HA 0.01 0.05 0.37 -0.75 4.29 3.97 1og6A1 GLU 235 HB2 0.01 -0.01 0.04 -0.04 2.09 2.10 1og6A1 GLU 235 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 1og6A1 GLU 235 HG2 0.01 0.14 0.23 -0.04 2.34 2.68 1og6A1 GLU 235 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1og6A1 GLU 236 H 0.02 0.43 -0.28 -0.55 8.60 8.22 1og6A1 GLU 236 HA 0.02 -0.01 0.30 -0.75 4.29 3.85 1og6A1 GLU 236 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 1og6A1 GLU 236 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 1og6A1 GLU 236 HG2 0.02 -0.04 0.03 -0.04 2.34 2.32 1og6A1 GLU 236 HG3 0.02 0.21 0.05 -0.04 2.34 2.58 1og6A1 LEU 237 H 0.03 0.39 -0.41 -0.55 8.37 7.84 1og6A1 LEU 237 HA 0.03 0.09 0.60 -0.75 4.35 4.31 1og6A1 LEU 237 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 1og6A1 LEU 237 HB3 0.04 -0.10 0.02 -0.04 1.64 1.56 1og6A1 LEU 237 HG 0.05 0.13 0.03 -0.04 1.64 1.81 1og6A1 LEU 237 HD13 0.07 -0.05 -0.12 -0.04 0.93 0.79 1og6A1 LEU 237 HD23 0.05 -0.05 -0.15 -0.04 0.89 0.70 1og6A1 ASN 238 H 0.02 0.39 -0.22 -0.55 8.53 8.17 1og6A1 ASN 238 HA 0.01 -0.04 0.30 -0.75 4.76 4.28 1og6A1 ASN 238 HB2 0.02 0.02 -0.33 -0.04 2.88 2.54 1og6A1 ASN 238 HB3 0.02 0.12 0.29 -0.04 2.79 3.17 1og6A1 ASN 238 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 1og6A1 ASN 238 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 1og6A1 ALA 239 H 0.02 0.44 -0.11 -0.55 8.40 8.20 1og6A1 ALA 239 HA 0.02 0.12 0.43 -0.75 4.34 4.16 1og6A1 ALA 239 HB3 0.03 -0.05 -0.05 -0.04 1.41 1.31 1og6A1 GLY 240 H 0.02 0.11 0.10 -0.55 8.43 8.11 1og6A1 GLY 240 HA2 0.01 0.15 0.37 -0.51 4.01 4.02 1og6A1 GLY 240 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 1og6A1 SER 241 H 0.02 0.10 0.03 -0.55 8.46 8.07 1og6A1 SER 241 HA 0.03 0.30 0.68 -0.75 4.49 4.74 1og6A1 SER 241 HB2 0.06 -0.09 0.11 -0.04 3.95 3.99 1og6A1 SER 241 HB3 0.02 0.19 -0.11 -0.04 3.93 3.99 1og6A1 ILE 242 H 0.07 0.24 0.10 -0.55 8.25 8.11 1og6A1 ILE 242 HA 0.01 0.21 0.34 -0.75 4.18 3.99 1og6A1 ILE 242 HB -0.06 0.03 -0.00 -0.04 1.89 1.81 1og6A1 ILE 242 HG12 0.16 -0.05 0.07 -0.04 1.49 1.64 1og6A1 ILE 242 HG13 0.12 -0.04 -0.21 -0.04 1.21 1.04 1og6A1 ILE 242 HG23 0.01 0.06 -0.14 -0.04 0.93 0.82 1og6A1 ILE 242 HD13 -0.03 0.03 -0.05 -0.04 0.88 0.79 1og6A1 GLU 243 H 0.15 0.07 -0.26 -0.55 8.60 8.00 1og6A1 GLU 243 HA 0.12 0.10 0.36 -0.75 4.29 4.11 1og6A1 GLU 243 HB2 0.10 -0.01 -0.00 -0.04 2.09 2.14 1og6A1 GLU 243 HB3 0.17 0.03 -0.02 -0.04 1.99 2.13 1og6A1 GLU 243 HG2 0.22 0.01 0.00 -0.04 2.34 2.53 1og6A1 GLU 243 HG3 0.66 0.01 0.00 -0.04 2.34 2.97 1og6A1 GLN 244 H 0.06 0.08 -0.25 -0.55 8.47 7.81 1og6A1 GLN 244 HA 0.08 0.10 0.39 -0.75 4.36 4.17 1og6A1 GLN 244 HB2 0.04 0.08 0.12 -0.04 2.15 2.35 1og6A1 GLN 244 HB3 0.05 0.09 -0.01 -0.04 2.02 2.11 1og6A1 GLN 244 HG2 0.01 0.14 -0.02 -0.04 2.40 2.49 1og6A1 GLN 244 HG3 0.02 -0.15 -0.07 -0.04 2.39 2.15 1og6A1 GLN 244 HE21 -0.01 0.10 0.06 -0.04 6.97 7.08 1og6A1 GLN 244 HE22 -0.00 -0.09 -0.04 -0.04 7.69 7.52 1og6A1 VAL 245 H 0.05 0.27 -0.32 -0.55 8.24 7.68 1og6A1 VAL 245 HA 0.08 0.08 0.41 -0.75 4.13 3.95 1og6A1 VAL 245 HB -0.00 0.12 0.11 -0.04 2.12 2.31 1og6A1 VAL 245 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1og6A1 VAL 245 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 1og6A1 VAL 246 H 0.02 0.42 -0.16 -0.55 8.24 7.97 1og6A1 VAL 246 HA -0.03 0.03 0.42 -0.75 4.13 3.78 1og6A1 VAL 246 HB 0.00 0.15 0.21 -0.04 2.12 2.44 1og6A1 VAL 246 HG13 -0.05 -0.04 -0.13 -0.04 0.97 0.71 1og6A1 VAL 246 HG23 -0.22 0.02 0.03 -0.04 0.95 0.74 1og6A1 ASN 247 H 0.12 0.40 -0.21 -0.55 8.53 8.29 1og6A1 ASN 247 HA 0.16 0.01 0.50 -0.75 4.76 4.67 1og6A1 ASN 247 HB2 0.20 0.09 0.21 -0.04 2.88 3.34 1og6A1 ASN 247 HB3 0.37 0.07 -0.01 -0.04 2.79 3.18 1og6A1 ASN 247 HD21 0.16 -0.15 -0.10 -0.04 7.03 6.89 1og6A1 ASN 247 HD22 0.14 -0.02 -0.11 -0.04 7.74 7.70 1og6A1 ALA 248 H 0.15 0.56 0.01 -0.55 8.40 8.57 1og6A1 ALA 248 HA 0.13 0.12 0.41 -0.75 4.34 4.25 1og6A1 ALA 248 HB3 0.12 0.01 0.12 -0.04 1.41 1.62 1og6A1 TRP 249 H 0.30 0.56 -0.26 -0.55 7.97 8.02 1og6A1 TRP 249 HA 0.15 -0.01 0.37 -0.75 4.62 4.37 1og6A1 TRP 249 HB2 -0.11 0.03 0.07 -0.04 3.23 3.19 1og6A1 TRP 249 HB3 -0.09 0.13 0.08 -0.04 3.23 3.30 1og6A1 TRP 249 HD1 -0.50 -0.04 0.02 -0.04 7.22 6.66 1og6A1 TRP 249 HE1 -1.77 0.22 0.05 -0.04 10.20 8.66 1og6A1 TRP 249 HE3 -0.09 0.10 -0.32 -0.04 7.59 7.25 1og6A1 TRP 249 HZ2 -1.14 -0.01 -0.05 -0.04 7.44 6.19 1og6A1 TRP 249 HZ3 -0.08 -0.06 -0.38 -0.04 7.13 6.57 1og6A1 TRP 249 HH2 -0.18 -0.02 -0.14 -0.04 7.19 6.81 1og6A1 VAL 250 H 0.28 0.31 -0.38 -0.55 8.24 7.90 1og6A1 VAL 250 HA 0.06 -0.01 0.46 -0.75 4.13 3.89 1og6A1 VAL 250 HB 0.10 0.13 0.18 -0.04 2.12 2.48 1og6A1 VAL 250 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.75 1og6A1 VAL 250 HG23 0.29 0.03 0.01 -0.04 0.95 1.25 1og6A1 LEU 251 H 0.05 0.54 0.05 -0.55 8.37 8.46 1og6A1 LEU 251 HA -0.07 0.09 0.34 -0.75 4.35 3.96 1og6A1 LEU 251 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1og6A1 LEU 251 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.57 1og6A1 LEU 251 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1og6A1 LEU 251 HD13 -0.28 -0.02 0.00 -0.04 0.93 0.60 1og6A1 LEU 251 HD23 0.11 0.06 -0.14 -0.04 0.89 0.87 1og6A1 ARG 252 H 0.00 0.33 -0.48 -0.55 8.46 7.76 1og6A1 ARG 252 HA -0.09 -0.00 0.28 -0.75 4.34 3.78 1og6A1 ARG 252 HB2 0.03 0.08 0.08 -0.04 1.90 2.05 1og6A1 ARG 252 HB3 -0.04 0.18 -0.01 -0.04 1.80 1.90 1og6A1 ARG 252 HG2 -0.41 -0.13 -0.11 -0.04 1.67 0.98 1og6A1 ARG 252 HG3 -0.39 -0.01 -0.11 -0.04 1.67 1.11 1og6A1 ARG 252 HD2 -0.07 0.06 0.02 -0.04 3.22 3.19 1og6A1 ARG 252 HD3 0.02 -0.04 -0.09 -0.04 3.22 3.07 1og6A1 LEU 253 H -0.16 0.41 -0.43 -0.55 8.37 7.65 1og6A1 LEU 253 HA -0.37 -0.03 0.38 -0.75 4.35 3.57 1og6A1 LEU 253 HB2 -0.13 0.18 0.09 -0.04 1.64 1.74 1og6A1 LEU 253 HB3 -0.15 -0.19 0.04 -0.04 1.64 1.29 1og6A1 LEU 253 HG -0.24 0.18 0.11 -0.04 1.64 1.65 1og6A1 LEU 253 HD13 -0.08 -0.04 -0.01 -0.04 0.93 0.75 1og6A1 LEU 253 HD23 -0.21 -0.03 0.02 -0.04 0.89 0.63 1og6A1 PRO 254 HA -0.13 0.21 0.57 -0.51 4.44 4.58 1og6A1 PRO 254 HB2 -0.11 0.03 0.03 -0.04 2.28 2.19 1og6A1 PRO 254 HB3 -0.15 0.03 0.13 -0.04 2.02 1.99 1og6A1 PRO 254 HG2 -0.14 -0.01 0.06 -0.04 2.03 1.89 1og6A1 PRO 254 HG3 -0.18 0.00 0.07 -0.04 2.03 1.89 1og6A1 PRO 254 HD2 -0.26 0.02 0.23 -0.04 3.68 3.63 1og6A1 PRO 254 HD3 -0.34 0.16 0.19 -0.04 3.65 3.62 1og6A1 SER 255 H -0.11 0.05 -0.23 -0.55 8.46 7.62 1og6A1 SER 255 HA -0.07 0.13 0.51 -0.75 4.49 4.30 1og6A1 SER 255 HB2 -0.07 0.06 0.01 -0.04 3.95 3.91 1og6A1 SER 255 HB3 -0.07 0.02 0.06 -0.04 3.93 3.90 1og6A1 GLN 256 H -0.09 0.19 -0.71 -0.55 8.47 7.31 1og6A1 GLN 256 HA -0.08 0.25 0.29 -0.75 4.36 4.07 1og6A1 GLN 256 HB2 -0.06 0.07 -0.28 -0.04 2.15 1.85 1og6A1 GLN 256 HB3 -0.06 -0.05 0.05 -0.04 2.02 1.92 1og6A1 GLN 256 HG2 -0.06 0.05 -0.01 -0.04 2.40 2.34 1og6A1 GLN 256 HG3 -0.07 0.06 -0.14 -0.04 2.39 2.21 1og6A1 GLN 256 HE21 -0.04 -0.06 -0.04 -0.04 6.97 6.79 1og6A1 GLN 256 HE22 -0.05 0.05 -0.04 -0.04 7.69 7.61 1og6A1 PRO 257 HA -0.05 0.28 0.54 -0.51 4.44 4.70 1og6A1 PRO 257 HB2 -0.04 -0.12 -0.14 -0.04 2.28 1.94 1og6A1 PRO 257 HB3 -0.04 -0.07 -0.09 -0.04 2.02 1.78 1og6A1 PRO 257 HG2 -0.06 -0.01 -0.23 -0.04 2.03 1.68 1og6A1 PRO 257 HG3 -0.05 -0.04 -0.07 -0.04 2.03 1.82 1og6A1 PRO 257 HD2 -0.08 0.38 0.13 -0.04 3.68 4.07 1og6A1 PRO 257 HD3 -0.08 -0.12 -0.19 -0.04 3.65 3.22 1og6A1 LEU 258 H -0.03 0.44 0.22 -0.55 8.37 8.44 1og6A1 LEU 258 HA -0.14 0.43 0.94 -0.75 4.35 4.83 1og6A1 LEU 258 HB2 0.03 -0.28 0.16 -0.04 1.64 1.50 1og6A1 LEU 258 HB3 0.01 0.11 -0.06 -0.04 1.64 1.66 1og6A1 LEU 258 HG -0.01 -0.02 -0.30 -0.04 1.64 1.27 1og6A1 LEU 258 HD13 0.09 -0.03 -0.25 -0.04 0.93 0.70 1og6A1 LEU 258 HD23 -0.04 -0.01 -0.40 -0.04 0.89 0.40 1og6A1 PRO 259 HA -0.01 0.02 0.58 -0.51 4.44 4.51 1og6A1 PRO 259 HB2 0.01 -0.10 -0.04 -0.04 2.28 2.10 1og6A1 PRO 259 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1og6A1 PRO 259 HG2 -1.14 -0.04 0.12 -0.04 2.03 0.92 1og6A1 PRO 259 HG3 -0.67 0.04 0.03 -0.04 2.03 1.39 1og6A1 PRO 259 HD2 -0.52 0.41 0.26 -0.04 3.68 3.78 1og6A1 PRO 259 HD3 -0.27 0.17 -0.07 -0.04 3.65 3.45 1og6A1 ILE 260 H 0.09 0.46 0.32 -0.55 8.25 8.57 1og6A1 ILE 260 HA 0.10 0.25 0.80 -0.75 4.18 4.58 1og6A1 ILE 260 HB 0.15 -0.16 0.13 -0.04 1.89 1.97 1og6A1 ILE 260 HG12 0.09 0.07 -0.18 -0.04 1.49 1.43 1og6A1 ILE 260 HG13 0.11 0.18 -0.12 -0.04 1.21 1.34 1og6A1 ILE 260 HG23 0.09 -0.01 -0.31 -0.04 0.93 0.66 1og6A1 ILE 260 HD13 0.12 -0.05 -0.23 -0.04 0.88 0.68 1og6A1 ILE 261 H 0.12 0.78 0.33 -0.55 8.25 8.93 1og6A1 ILE 261 HA 0.13 -0.04 0.60 -0.75 4.18 4.11 1og6A1 ILE 261 HB 0.05 0.10 0.20 -0.04 1.89 2.19 1og6A1 ILE 261 HG12 0.20 -0.09 -0.07 -0.04 1.49 1.49 1og6A1 ILE 261 HG13 0.28 0.21 0.02 -0.04 1.21 1.67 1og6A1 ILE 261 HG23 0.03 -0.05 -0.02 -0.04 0.93 0.85 1og6A1 ILE 261 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 1og6A1 GLY 262 H 0.11 0.08 0.18 -0.55 8.43 8.26 1og6A1 GLY 262 HA2 0.17 0.36 0.92 -0.51 4.01 4.95 1og6A1 GLY 262 HA3 0.18 -0.07 0.33 -0.51 4.01 3.94 1og6A1 SER 263 H 0.04 0.08 -0.02 -0.55 8.46 8.01 1og6A1 SER 263 HA -0.03 0.11 0.63 -0.75 4.49 4.45 1og6A1 SER 263 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 1og6A1 SER 263 HB3 -0.04 0.07 0.01 -0.04 3.93 3.93 1og6A1 GLY 264 H -0.31 0.18 0.12 -0.55 8.43 7.87 1og6A1 GLY 264 HA2 -2.16 0.18 0.46 -0.51 4.01 1.98 1og6A1 GLY 264 HA3 -1.80 0.06 0.29 -0.51 4.01 2.05 1og6A1 LYS 265 H -0.22 0.03 -0.49 -0.55 8.42 7.19 1og6A1 LYS 265 HA -0.09 0.25 0.88 -0.75 4.32 4.61 1og6A1 LYS 265 HB2 -0.10 -0.11 0.13 -0.04 1.87 1.74 1og6A1 LYS 265 HB3 -0.08 0.03 0.06 -0.04 1.79 1.75 1og6A1 LYS 265 HG2 -0.13 0.17 -0.16 -0.04 1.46 1.30 1og6A1 LYS 265 HG3 -0.16 -0.11 -0.11 -0.04 1.46 1.04 1og6A1 LYS 265 HD2 -0.09 -0.05 0.00 -0.04 1.69 1.51 1og6A1 LYS 265 HD3 -0.07 0.07 -0.01 -0.04 1.68 1.62 1og6A1 LYS 265 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 1og6A1 LYS 265 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.91 1og6A1 ILE 266 H 0.02 0.30 0.08 -0.55 8.25 8.10 1og6A1 ILE 266 HA -0.24 0.12 0.27 -0.75 4.18 3.57 1og6A1 ILE 266 HB -0.20 0.05 0.08 -0.04 1.89 1.78 1og6A1 ILE 266 HG12 -0.19 0.08 -0.05 -0.04 1.49 1.29 1og6A1 ILE 266 HG13 -0.17 -0.00 -0.12 -0.04 1.21 0.87 1og6A1 ILE 266 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 1og6A1 ILE 266 HD13 -0.51 0.02 -0.05 -0.04 0.88 0.29 1og6A1 GLU 267 H -0.07 0.07 -0.30 -0.55 8.60 7.76 1og6A1 GLU 267 HA -0.07 0.19 0.47 -0.75 4.29 4.13 1og6A1 GLU 267 HB2 -0.05 0.05 -0.02 -0.04 2.09 2.03 1og6A1 GLU 267 HB3 -0.05 0.09 0.06 -0.04 1.99 2.05 1og6A1 GLU 267 HG2 -0.06 -0.19 -0.01 -0.04 2.34 2.04 1og6A1 GLU 267 HG3 -0.05 0.09 -0.02 -0.04 2.34 2.32 1og6A1 ARG 268 H -0.08 0.18 -0.18 -0.55 8.46 7.83 1og6A1 ARG 268 HA -0.06 0.05 0.48 -0.75 4.34 4.06 1og6A1 ARG 268 HB2 -0.08 0.12 0.14 -0.04 1.90 2.04 1og6A1 ARG 268 HB3 -0.07 -0.05 0.00 -0.04 1.80 1.65 1og6A1 ARG 268 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 1og6A1 ARG 268 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 1og6A1 ARG 268 HD2 -0.11 -0.05 0.03 -0.04 3.22 3.05 1og6A1 ARG 268 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 1og6A1 VAL 269 H -0.09 0.36 -0.26 -0.55 8.24 7.69 1og6A1 VAL 269 HA -0.07 -0.02 0.43 -0.75 4.13 3.71 1og6A1 VAL 269 HB -0.19 0.11 0.03 -0.04 2.12 2.03 1og6A1 VAL 269 HG13 -0.13 0.01 -0.00 -0.04 0.97 0.81 1og6A1 VAL 269 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1og6A1 ARG 270 H -0.09 0.13 -0.72 -0.55 8.46 7.23 1og6A1 ARG 270 HA -0.10 0.16 0.61 -0.75 4.34 4.25 1og6A1 ARG 270 HB2 -0.07 0.12 0.24 -0.04 1.90 2.15 1og6A1 ARG 270 HB3 -0.07 -0.01 -0.02 -0.04 1.80 1.66 1og6A1 ARG 270 HG2 -0.09 0.03 -0.03 -0.04 1.67 1.54 1og6A1 ARG 270 HG3 -0.09 0.19 0.03 -0.04 1.67 1.75 1og6A1 ARG 270 HD2 -0.06 -0.08 -0.01 -0.04 3.22 3.03 1og6A1 ARG 270 HD3 -0.06 0.03 -0.02 -0.04 3.22 3.14 1og6A1 ALA 271 H -0.07 0.43 0.08 -0.55 8.40 8.29 1og6A1 ALA 271 HA -0.05 0.11 0.42 -0.75 4.34 4.06 1og6A1 ALA 271 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 1og6A1 ALA 272 H -0.07 0.51 -0.08 -0.55 8.40 8.22 1og6A1 ALA 272 HA -0.02 -0.08 0.31 -0.75 4.34 3.80 1og6A1 ALA 272 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1og6A1 VAL 273 H -0.26 0.27 -0.49 -0.55 8.24 7.21 1og6A1 VAL 273 HA -1.39 0.05 0.37 -0.75 4.13 2.41 1og6A1 VAL 273 HB -0.37 0.04 0.11 -0.04 2.12 1.86 1og6A1 VAL 273 HG13 -0.16 0.08 -0.02 -0.04 0.97 0.83 1og6A1 VAL 273 HG23 -0.33 -0.01 0.06 -0.04 0.95 0.64 1og6A1 GLU 274 H -0.15 0.45 -0.56 -0.55 8.60 7.79 1og6A1 GLU 274 HA -0.07 0.15 0.55 -0.75 4.29 4.17 1og6A1 GLU 274 HB2 -0.05 0.20 0.18 -0.04 2.09 2.39 1og6A1 GLU 274 HB3 -0.03 -0.08 0.12 -0.04 1.99 1.97 1og6A1 GLU 274 HG2 -0.08 0.25 0.08 -0.04 2.34 2.55 1og6A1 GLU 274 HG3 -0.04 -0.11 0.04 -0.04 2.34 2.19 1og6A1 ALA 275 H -0.06 0.51 -0.21 -0.55 8.40 8.09 1og6A1 ALA 275 HA 0.06 -0.03 0.46 -0.75 4.34 4.07 1og6A1 ALA 275 HB3 0.15 -0.02 0.19 -0.04 1.41 1.69 1og6A1 GLU 276 H 0.03 0.18 -0.87 -0.55 8.60 7.40 1og6A1 GLU 276 HA 0.17 0.11 0.42 -0.75 4.29 4.24 1og6A1 GLU 276 HB2 0.27 -0.02 0.06 -0.04 2.09 2.35 1og6A1 GLU 276 HB3 0.06 0.10 0.05 -0.04 1.99 2.16 1og6A1 GLU 276 HG2 0.09 0.02 0.04 -0.04 2.34 2.45 1og6A1 GLU 276 HG3 0.15 0.01 0.11 -0.04 2.34 2.57 1og6A1 THR 277 H 0.05 0.17 -0.36 -0.55 8.28 7.59 1og6A1 THR 277 HA 0.04 0.24 0.93 -0.75 4.39 4.83 1og6A1 THR 277 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1og6A1 THR 277 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1og6A1 LEU 278 H 0.05 0.03 -0.09 -0.55 8.37 7.82 1og6A1 LEU 278 HA 0.04 0.09 0.44 -0.75 4.35 4.16 1og6A1 LEU 278 HB2 0.07 0.06 0.07 -0.04 1.64 1.79 1og6A1 LEU 278 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.60 1og6A1 LEU 278 HG 0.05 0.01 0.09 -0.04 1.64 1.74 1og6A1 LEU 278 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.81 1og6A1 LEU 278 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1og6A1 LYS 279 H 0.04 0.16 0.10 -0.55 8.42 8.17 1og6A1 LYS 279 HA 0.04 0.24 0.91 -0.75 4.32 4.76 1og6A1 LYS 279 HB2 0.03 -0.05 0.19 -0.04 1.87 2.00 1og6A1 LYS 279 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 1og6A1 LYS 279 HG2 0.03 0.09 -0.18 -0.04 1.46 1.36 1og6A1 LYS 279 HG3 0.03 0.15 -0.08 -0.04 1.46 1.52 1og6A1 LYS 279 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1og6A1 LYS 279 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1og6A1 LYS 279 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1og6A1 LYS 279 HE3 0.01 -0.07 0.00 -0.04 2.99 2.90 1og6A1 MET 280 H 0.07 0.27 -0.06 -0.55 8.47 8.21 1og6A1 MET 280 HA 0.09 0.00 0.42 -0.75 4.52 4.27 1og6A1 MET 280 HB2 0.12 0.01 -0.06 -0.04 2.15 2.18 1og6A1 MET 280 HB3 0.13 0.09 -0.03 -0.04 2.03 2.17 1og6A1 MET 280 HG2 0.21 0.03 -0.25 -0.04 2.63 2.58 1og6A1 MET 280 HG3 0.16 -0.05 -0.09 -0.04 2.56 2.54 1og6A1 MET 280 HE3 0.22 -0.01 -0.13 -0.04 2.10 2.14 1og6A1 THR 281 H 0.10 0.08 0.18 -0.55 8.28 8.08 1og6A1 THR 281 HA 0.06 0.28 0.80 -0.75 4.39 4.78 1og6A1 THR 281 HB 0.06 -0.05 0.09 -0.04 4.32 4.39 1og6A1 THR 281 HG23 0.05 0.07 0.00 -0.04 1.22 1.29 1og6A1 ARG 282 H 0.07 0.25 0.15 -0.55 8.46 8.38 1og6A1 ARG 282 HA 0.15 0.14 0.33 -0.75 4.34 4.20 1og6A1 ARG 282 HB2 0.13 -0.09 0.15 -0.04 1.90 2.04 1og6A1 ARG 282 HB3 0.31 0.04 0.02 -0.04 1.80 2.13 1og6A1 ARG 282 HG2 -0.02 0.10 0.08 -0.04 1.67 1.79 1og6A1 ARG 282 HG3 0.02 0.00 0.14 -0.04 1.67 1.80 1og6A1 ARG 282 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 1og6A1 ARG 282 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 1og6A1 GLN 283 H 0.15 0.14 -0.13 -0.55 8.47 8.09 1og6A1 GLN 283 HA 0.25 0.06 0.34 -0.75 4.36 4.25 1og6A1 GLN 283 HB2 0.09 0.02 0.09 -0.04 2.15 2.30 1og6A1 GLN 283 HB3 0.10 0.02 -0.02 -0.04 2.02 2.09 1og6A1 GLN 283 HG2 0.09 0.02 -0.10 -0.04 2.40 2.37 1og6A1 GLN 283 HG3 0.09 -0.01 0.05 -0.04 2.39 2.48 1og6A1 GLN 283 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1og6A1 GLN 283 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.66 1og6A1 GLN 284 H 0.18 0.28 -0.33 -0.55 8.47 8.05 1og6A1 GLN 284 HA 0.13 0.05 0.48 -0.75 4.36 4.27 1og6A1 GLN 284 HB2 0.16 0.11 0.09 -0.04 2.15 2.47 1og6A1 GLN 284 HB3 0.11 -0.01 0.03 -0.04 2.02 2.11 1og6A1 GLN 284 HG2 0.08 0.02 0.00 -0.04 2.40 2.46 1og6A1 GLN 284 HG3 0.10 -0.08 0.05 -0.04 2.39 2.42 1og6A1 GLN 284 HE21 0.05 0.11 -0.08 -0.04 6.97 7.01 1og6A1 GLN 284 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1og6A1 TRP 285 H 0.36 0.50 -0.10 -0.55 7.97 8.19 1og6A1 TRP 285 HA 0.25 0.03 0.40 -0.75 4.62 4.54 1og6A1 TRP 285 HB2 -0.08 0.02 -0.04 -0.04 3.23 3.08 1og6A1 TRP 285 HB3 -0.15 0.09 0.15 -0.04 3.23 3.27 1og6A1 TRP 285 HD1 -0.47 0.02 -0.01 -0.04 7.22 6.72 1og6A1 TRP 285 HE1 -1.50 0.33 0.03 -0.04 10.20 9.03 1og6A1 TRP 285 HE3 -1.41 0.01 -0.41 -0.04 7.59 5.73 1og6A1 TRP 285 HZ2 -0.98 0.01 -0.04 -0.04 7.44 6.38 1og6A1 TRP 285 HZ3 -0.73 -0.01 -0.07 -0.04 7.13 6.27 1og6A1 TRP 285 HH2 -0.24 -0.02 -0.04 -0.04 7.19 6.85 1og6A1 PHE 286 H 0.58 0.65 -0.03 -0.55 8.34 8.98 1og6A1 PHE 286 HA 0.32 0.08 0.53 -0.75 4.62 4.79 1og6A1 PHE 286 HB2 0.19 0.05 0.04 -0.04 3.15 3.38 1og6A1 PHE 286 HB3 0.16 -0.03 0.03 -0.04 3.06 3.19 1og6A1 PHE 286 HD2 0.23 0.03 -0.11 -0.04 7.28 7.39 1og6A1 PHE 286 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 1og6A1 PHE 286 HZ -0.10 0.03 -0.03 -0.04 7.32 7.18 1og6A1 ARG 287 H 0.20 0.32 -0.55 -0.55 8.46 7.88 1og6A1 ARG 287 HA 0.07 0.06 0.58 -0.75 4.34 4.31 1og6A1 ARG 287 HB2 0.09 0.12 0.19 -0.04 1.90 2.25 1og6A1 ARG 287 HB3 0.03 -0.07 0.03 -0.04 1.80 1.76 1og6A1 ARG 287 HG2 0.06 -0.06 0.02 -0.04 1.67 1.65 1og6A1 ARG 287 HG3 0.12 0.11 0.04 -0.04 1.67 1.91 1og6A1 ARG 287 HD2 0.06 -0.05 -0.06 -0.04 3.22 3.13 1og6A1 ARG 287 HD3 0.09 -0.01 -0.20 -0.04 3.22 3.06 1og6A1 ILE 288 H -0.00 0.38 -0.24 -0.55 8.25 7.84 1og6A1 ILE 288 HA -0.18 0.04 0.55 -0.75 4.18 3.84 1og6A1 ILE 288 HB -0.23 0.16 0.11 -0.04 1.89 1.90 1og6A1 ILE 288 HG12 -0.13 -0.09 -0.11 -0.04 1.49 1.13 1og6A1 ILE 288 HG13 -0.01 0.23 0.01 -0.04 1.21 1.39 1og6A1 ILE 288 HG23 -0.79 -0.02 -0.08 -0.04 0.93 0.00 1og6A1 ILE 288 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.73 1og6A1 ARG 289 H -0.15 0.25 -0.26 -0.55 8.46 7.75 1og6A1 ARG 289 HA -0.35 0.08 0.46 -0.75 4.34 3.78 1og6A1 ARG 289 HB2 -0.42 0.14 0.15 -0.04 1.90 1.73 1og6A1 ARG 289 HB3 -0.01 0.10 0.09 -0.04 1.80 1.93 1og6A1 ARG 289 HG2 -0.10 -0.04 0.04 -0.04 1.67 1.52 1og6A1 ARG 289 HG3 -0.12 -0.01 0.01 -0.04 1.67 1.51 1og6A1 ARG 289 HD2 0.15 -0.03 -0.04 -0.04 3.22 3.25 1og6A1 ARG 289 HD3 0.25 -0.02 -0.03 -0.04 3.22 3.38 1og6A1 LYS 290 H -0.04 0.38 -0.26 -0.55 8.42 7.94 1og6A1 LYS 290 HA -0.11 0.10 0.46 -0.75 4.32 4.02 1og6A1 LYS 290 HB2 0.02 0.09 0.09 -0.04 1.87 2.03 1og6A1 LYS 290 HB3 -0.00 0.06 0.13 -0.04 1.79 1.94 1og6A1 LYS 290 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1og6A1 LYS 290 HG3 -0.02 0.01 -0.37 -0.04 1.46 1.04 1og6A1 LYS 290 HD2 -0.03 -0.17 -0.19 -0.04 1.69 1.26 1og6A1 LYS 290 HD3 0.00 0.07 -0.39 -0.04 1.68 1.32 1og6A1 LYS 290 HE2 0.01 0.02 -0.21 -0.04 2.99 2.77 1og6A1 LYS 290 HE3 0.04 0.00 -0.29 -0.04 2.99 2.71 1og6A1 ALA 291 H -0.09 0.41 -0.25 -0.55 8.40 7.93 1og6A1 ALA 291 HA -0.06 0.02 0.25 -0.75 4.34 3.79 1og6A1 ALA 291 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.24 1og6A1 ALA 292 H -0.16 0.18 -0.88 -0.55 8.40 6.99 1og6A1 ALA 292 HA 0.01 0.02 0.70 -0.75 4.34 4.31 1og6A1 ALA 292 HB3 -0.23 0.03 0.09 -0.04 1.41 1.27 1og6A1 LEU 293 H -0.13 0.36 0.11 -0.55 8.37 8.16 1og6A1 LEU 293 HA 0.01 0.11 0.81 -0.75 4.35 4.52 1og6A1 LEU 293 HB2 -0.27 0.21 0.22 -0.04 1.64 1.75 1og6A1 LEU 293 HB3 -0.63 -0.09 0.02 -0.04 1.64 0.90 1og6A1 LEU 293 HG -0.01 -0.05 0.03 -0.04 1.64 1.56 1og6A1 LEU 293 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 1og6A1 LEU 293 HD23 -0.29 -0.00 -0.02 -0.04 0.89 0.53 1og6A1 GLY 294 H -0.10 0.49 0.25 -0.55 8.43 8.53 1og6A1 GLY 294 HA2 -0.00 0.00 0.27 -0.51 4.01 3.78 1og6A1 GLY 294 HA3 0.07 0.16 0.82 -0.51 4.01 4.56 1og6A1 TYR 295 H -0.26 0.19 0.10 -0.55 8.29 7.76 1og6A1 TYR 295 HA 0.02 0.09 0.64 -0.75 4.56 4.56 1og6A1 TYR 295 HB2 0.02 -0.07 0.05 -0.04 3.06 3.03 1og6A1 TYR 295 HB3 0.02 0.09 -0.19 -0.04 2.98 2.85 1og6A1 TYR 295 HD2 0.03 0.07 -0.31 -0.04 7.15 6.90 1og6A1 TYR 295 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1og6A1 ASP 296 H 0.18 0.07 0.07 -0.55 8.40 8.17 1og6A1 ASP 296 HA 0.06 0.13 0.53 -0.75 4.63 4.59 1og6A1 ASP 296 HB2 0.09 0.04 0.12 -0.04 2.71 2.93 1og6A1 ASP 296 HB3 0.06 -0.13 0.21 -0.04 2.70 2.80 1og6A1 VAL 297 H 0.08 0.10 0.03 -0.55 8.24 7.91 1og6A1 VAL 297 HA 0.16 0.29 0.88 -0.75 4.13 4.71 1og6A1 VAL 297 HB 0.11 0.06 0.03 -0.04 2.12 2.29 1og6A1 VAL 297 HG13 0.25 -0.01 -0.20 -0.04 0.97 0.97 1og6A1 VAL 297 HG23 0.00 -0.03 0.03 -0.04 0.95 0.92