============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 13 1.040 -16.020 -27.314 -0.473 -99.200 -91.000 TRP6 13 1.020 -14.479 -28.559 -1.758 -99.200 -91.000 PHE 14 1.000 -12.861 -18.393 4.422 -99.200 -91.000 HIS 17 0.900 -14.143 -25.572 7.470 -99.200 -91.000 HIS 19 0.900 -20.603 -15.043 13.168 -99.200 -91.000 HIS 21 0.900 -26.409 -11.740 10.690 -99.200 -91.000 TYR 23 0.840 -20.551 -5.680 13.524 -99.200 -91.000 HIS 31 0.900 -8.276 3.305 12.163 -99.200 -91.000 TYR 40 0.840 -13.553 -8.734 12.120 -99.200 -91.000 TYR 41 0.840 -13.876 -13.512 1.929 -99.200 -91.000 TYR 63 0.840 -14.165 4.301 0.455 -99.200 -91.000 PHE 69 1.000 -10.362 -12.380 1.000 -99.200 -91.000 PHE 76 1.000 -0.869 -9.684 3.414 -99.200 -91.000 TRP 85 1.040 -7.175 -3.249 5.032 -99.200 -91.000 TRP6 85 1.020 -5.660 -2.352 3.473 -99.200 -91.000 TYR 99 0.840 -4.471 -14.261 13.696 -99.200 -91.000 PHE 102 1.000 -8.202 -16.752 7.290 -99.200 -91.000 PHE 136 1.000 -1.491 17.434 -6.361 -99.200 -91.000 HIS 159 0.900 -35.196 8.745 -6.194 -99.200 -91.000 HIS 199 0.900 -35.285 12.877 -0.718 -99.200 -91.000 TYR 206 0.840 -32.499 15.960 -9.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc2A12 VAL 1 HA 0.01 -0.03 0.15 -0.75 4.13 3.50 2wc2A12 VAL 1 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 2wc2A12 VAL 1 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 2wc2A12 VAL 1 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2wc2A12 LEU 2 H -0.00 0.26 0.11 -0.55 8.37 8.19 2wc2A12 LEU 2 HA -0.01 0.07 0.52 -0.75 4.35 4.18 2wc2A12 LEU 2 HB2 0.01 0.12 -0.30 -0.04 1.64 1.43 2wc2A12 LEU 2 HB3 0.01 0.01 -0.07 -0.04 1.64 1.54 2wc2A12 LEU 2 HG 0.01 -0.26 0.16 -0.04 1.64 1.51 2wc2A12 LEU 2 HD13 0.02 0.02 0.10 -0.04 0.93 1.03 2wc2A12 LEU 2 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2wc2A12 GLY 3 H -0.00 0.10 0.15 -0.55 8.43 8.13 2wc2A12 GLY 3 HA2 -0.00 0.12 0.49 -0.51 4.01 4.11 2wc2A12 GLY 3 HA3 -0.00 -0.00 0.35 -0.51 4.01 3.85 2wc2A12 LYS 4 H -0.02 0.02 0.06 -0.55 8.42 7.93 2wc2A12 LYS 4 HA -0.02 0.31 0.89 -0.75 4.32 4.74 2wc2A12 LYS 4 HB2 -0.03 -0.08 -0.12 -0.04 1.87 1.61 2wc2A12 LYS 4 HB3 -0.03 0.04 -0.13 -0.04 1.79 1.64 2wc2A12 LYS 4 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.30 2wc2A12 LYS 4 HG3 -0.02 0.05 0.02 -0.04 1.46 1.46 2wc2A12 LYS 4 HD2 -0.01 -0.11 -1.15 -0.04 1.69 0.38 2wc2A12 LYS 4 HD3 -0.02 -0.06 -0.25 -0.04 1.68 1.32 2wc2A12 LYS 4 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 2wc2A12 LYS 4 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 2wc2A12 PRO 5 HA -0.02 0.03 0.37 -0.51 4.44 4.32 2wc2A12 PRO 5 HB2 -0.02 0.06 0.19 -0.04 2.28 2.48 2wc2A12 PRO 5 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2wc2A12 PRO 5 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2wc2A12 PRO 5 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2wc2A12 PRO 5 HD2 -0.02 0.10 0.15 -0.04 3.68 3.88 2wc2A12 PRO 5 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 2wc2A12 GLN 6 H -0.03 0.37 0.33 -0.55 8.47 8.61 2wc2A12 GLN 6 HA -0.03 0.27 0.88 -0.75 4.36 4.73 2wc2A12 GLN 6 HB2 -0.04 0.01 -0.11 -0.04 2.15 1.96 2wc2A12 GLN 6 HB3 -0.04 -0.17 0.01 -0.04 2.02 1.79 2wc2A12 GLN 6 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.28 2wc2A12 GLN 6 HG3 -0.04 0.07 -0.05 -0.04 2.39 2.32 2wc2A12 GLN 6 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.77 2wc2A12 GLN 6 HE22 -0.10 -0.00 -0.02 -0.04 7.69 7.52 2wc2A12 THR 7 H -0.03 0.04 0.19 -0.55 8.28 7.93 2wc2A12 THR 7 HA -0.04 -0.01 0.35 -0.75 4.39 3.93 2wc2A12 THR 7 HB -0.03 0.23 0.31 -0.04 4.32 4.78 2wc2A12 THR 7 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 2wc2A12 ASP 8 H -0.05 0.07 -0.05 -0.55 8.40 7.82 2wc2A12 ASP 8 HA -0.07 0.30 0.90 -0.75 4.63 5.00 2wc2A12 ASP 8 HB2 -0.04 0.02 0.04 -0.04 2.71 2.69 2wc2A12 ASP 8 HB3 -0.03 -0.21 0.15 -0.04 2.70 2.56 2wc2A12 PRO 9 HA -0.27 0.11 0.34 -0.51 4.44 4.11 2wc2A12 PRO 9 HB2 -0.61 0.08 -0.01 -0.04 2.28 1.71 2wc2A12 PRO 9 HB3 -0.26 0.07 0.08 -0.04 2.02 1.87 2wc2A12 PRO 9 HG2 -0.26 0.00 0.08 -0.04 2.03 1.82 2wc2A12 PRO 9 HG3 -0.17 0.12 0.03 -0.04 2.03 1.97 2wc2A12 PRO 9 HD2 -0.12 0.26 0.04 -0.04 3.68 3.81 2wc2A12 PRO 9 HD3 -0.12 0.11 -0.19 -0.04 3.65 3.42 2wc2A12 THR 10 H -0.27 0.17 -0.19 -0.55 8.28 7.45 2wc2A12 THR 10 HA -0.48 0.18 0.37 -0.75 4.39 3.71 2wc2A12 THR 10 HB -0.02 0.01 -0.11 -0.04 4.32 4.16 2wc2A12 THR 10 HG23 0.07 0.02 0.01 -0.04 1.22 1.27 2wc2A12 LEU 11 H -0.07 0.16 -0.47 -0.55 8.37 7.45 2wc2A12 LEU 11 HA 0.16 0.16 0.76 -0.75 4.35 4.67 2wc2A12 LEU 11 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 2wc2A12 LEU 11 HB3 0.01 0.13 0.05 -0.04 1.64 1.79 2wc2A12 LEU 11 HG 0.14 -0.07 0.05 -0.04 1.64 1.71 2wc2A12 LEU 11 HD13 -0.41 0.01 0.02 -0.04 0.93 0.50 2wc2A12 LEU 11 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 2wc2A12 GLU 12 H -0.03 0.35 -0.29 -0.55 8.60 8.08 2wc2A12 GLU 12 HA 0.14 0.07 0.53 -0.75 4.29 4.28 2wc2A12 GLU 12 HB2 -0.08 0.14 0.15 -0.04 2.09 2.26 2wc2A12 GLU 12 HB3 0.08 0.01 0.13 -0.04 1.99 2.17 2wc2A12 GLU 12 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 2wc2A12 GLU 12 HG3 -0.02 0.11 0.03 -0.04 2.34 2.42 2wc2A12 TRP 13 H 0.27 0.04 -0.77 -0.55 7.97 6.97 2wc2A12 TRP 13 HA 0.11 0.18 0.70 -0.75 4.62 4.85 2wc2A12 TRP 13 HB2 0.13 0.12 0.10 -0.04 3.23 3.53 2wc2A12 TRP 13 HB3 0.14 0.00 0.02 -0.04 3.23 3.35 2wc2A12 TRP 13 HD1 0.06 0.06 -0.20 -0.04 7.22 7.09 2wc2A12 TRP 13 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 2wc2A12 TRP 13 HE3 0.06 0.00 -0.01 -0.04 7.59 7.60 2wc2A12 TRP 13 HZ2 0.03 0.00 -0.03 -0.04 7.44 7.40 2wc2A12 TRP 13 HZ3 0.03 0.00 -0.02 -0.04 7.13 7.10 2wc2A12 TRP 13 HH2 0.02 0.00 -0.03 -0.04 7.19 7.15 2wc2A12 PHE 14 H 0.45 0.01 -0.68 -0.55 8.34 7.57 2wc2A12 PHE 14 HA 0.28 0.12 0.60 -0.75 4.62 4.87 2wc2A12 PHE 14 HB2 0.18 -0.01 0.11 -0.04 3.15 3.39 2wc2A12 PHE 14 HB3 0.21 0.18 0.34 -0.04 3.06 3.75 2wc2A12 PHE 14 HD2 0.17 0.06 -0.19 -0.04 7.28 7.28 2wc2A12 PHE 14 HE2 0.43 -0.02 -0.07 -0.04 7.38 7.68 2wc2A12 PHE 14 HZ 0.57 -0.03 -0.07 -0.04 7.32 7.76 2wc2A12 LEU 15 H 0.34 0.15 -0.17 -0.55 8.37 8.14 2wc2A12 LEU 15 HA 0.21 0.03 0.39 -0.75 4.35 4.24 2wc2A12 LEU 15 HB2 0.15 0.06 0.03 -0.04 1.64 1.85 2wc2A12 LEU 15 HB3 0.12 0.01 0.10 -0.04 1.64 1.83 2wc2A12 LEU 15 HG 0.29 0.37 0.04 -0.04 1.64 2.31 2wc2A12 LEU 15 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2wc2A12 LEU 15 HD23 0.28 -0.02 -0.05 -0.04 0.89 1.06 2wc2A12 SER 16 H 0.18 0.06 -0.92 -0.55 8.46 7.23 2wc2A12 SER 16 HA 0.02 0.18 0.57 -0.75 4.49 4.50 2wc2A12 SER 16 HB2 -0.12 0.02 0.03 -0.04 3.95 3.83 2wc2A12 SER 16 HB3 0.04 0.01 0.06 -0.04 3.93 4.00 2wc2A12 HIS 17 H 0.07 -0.01 -0.87 -0.55 8.41 7.06 2wc2A12 HIS 17 HA -0.01 0.21 0.85 -0.75 4.63 4.93 2wc2A12 HIS 17 HB2 -0.10 0.09 0.06 -0.04 3.26 3.27 2wc2A12 HIS 17 HB3 -0.09 -0.09 -0.01 -0.04 3.20 2.96 2wc2A12 HIS 17 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 2wc2A12 HIS 17 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 2wc2A12 CYS 18 H -0.00 0.00 -0.20 -0.55 8.50 7.76 2wc2A12 CYS 18 HA 0.01 0.12 0.67 -0.75 4.58 4.63 2wc2A12 CYS 18 HB2 0.07 -0.24 -0.27 -0.04 2.97 2.49 2wc2A12 CYS 18 HB3 -0.19 -0.01 -0.12 -0.04 2.97 2.62 2wc2A12 HIS 19 H 0.12 -0.00 -0.22 -0.55 8.41 7.76 2wc2A12 HIS 19 HA 0.04 0.17 0.57 -0.75 4.63 4.66 2wc2A12 HIS 19 HB2 0.02 0.05 0.02 -0.04 3.26 3.32 2wc2A12 HIS 19 HB3 0.03 0.38 0.20 -0.04 3.20 3.77 2wc2A12 HIS 19 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2wc2A12 HIS 19 HE1 0.09 0.01 0.02 -0.04 7.75 7.82 2wc2A12 ILE 20 H -0.01 0.17 0.04 -0.55 8.25 7.90 2wc2A12 ILE 20 HA -0.05 0.29 0.40 -0.75 4.18 4.06 2wc2A12 ILE 20 HB 0.00 0.07 0.02 -0.04 1.89 1.94 2wc2A12 ILE 20 HG12 0.02 -0.02 0.12 -0.04 1.49 1.57 2wc2A12 ILE 20 HG13 0.02 0.11 0.04 -0.04 1.21 1.34 2wc2A12 ILE 20 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.63 2wc2A12 ILE 20 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 2wc2A12 HIS 21 H -0.08 0.25 0.12 -0.55 8.41 8.15 2wc2A12 HIS 21 HA -0.04 -0.12 0.30 -0.75 4.63 4.02 2wc2A12 HIS 21 HB2 -0.13 0.49 0.73 -0.04 3.26 4.32 2wc2A12 HIS 21 HB3 -0.08 -0.03 0.17 -0.04 3.20 3.22 2wc2A12 HIS 21 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 2wc2A12 HIS 21 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 2wc2A12 LYS 22 H -0.21 0.20 0.26 -0.55 8.42 8.13 2wc2A12 LYS 22 HA 0.38 0.27 0.99 -0.75 4.32 5.21 2wc2A12 LYS 22 HB2 0.01 -0.40 -0.20 -0.04 1.87 1.24 2wc2A12 LYS 22 HB3 -0.03 0.07 -0.16 -0.04 1.79 1.62 2wc2A12 LYS 22 HG2 0.04 0.14 0.04 -0.04 1.46 1.65 2wc2A12 LYS 22 HG3 0.02 -0.07 -0.07 -0.04 1.46 1.31 2wc2A12 LYS 22 HD2 -0.19 -0.08 0.04 -0.04 1.69 1.42 2wc2A12 LYS 22 HD3 -0.64 0.15 0.10 -0.04 1.68 1.25 2wc2A12 LYS 22 HE2 -0.20 -0.05 -0.09 -0.04 2.99 2.60 2wc2A12 LYS 22 HE3 -0.39 -0.01 -0.03 -0.04 2.99 2.51 2wc2A12 TYR 23 H 0.03 0.10 0.19 -0.55 8.29 8.06 2wc2A12 TYR 23 HA -0.02 0.18 0.68 -0.75 4.56 4.65 2wc2A12 TYR 23 HB2 0.01 0.17 -0.02 -0.04 3.06 3.18 2wc2A12 TYR 23 HB3 0.03 0.08 0.07 -0.04 2.98 3.11 2wc2A12 TYR 23 HD2 0.03 -0.23 -0.38 -0.04 7.15 6.52 2wc2A12 TYR 23 HE2 0.07 0.02 -0.07 -0.04 6.85 6.84 2wc2A12 PRO 24 HA -0.01 -0.16 0.70 -0.51 4.44 4.46 2wc2A12 PRO 24 HB2 0.02 0.11 0.01 -0.04 2.28 2.38 2wc2A12 PRO 24 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 2wc2A12 PRO 24 HG2 0.07 0.06 0.07 -0.04 2.03 2.18 2wc2A12 PRO 24 HG3 0.04 0.09 0.09 -0.04 2.03 2.22 2wc2A12 PRO 24 HD2 0.14 0.15 0.27 -0.04 3.68 4.19 2wc2A12 PRO 24 HD3 0.06 0.18 0.16 -0.04 3.65 4.00 2wc2A12 SER 25 H -0.02 0.03 0.08 -0.55 8.46 8.00 2wc2A12 SER 25 HA -0.08 -0.04 0.20 -0.75 4.49 3.81 2wc2A12 SER 25 HB2 -0.04 0.19 -0.41 -0.04 3.95 3.65 2wc2A12 SER 25 HB3 -0.06 -0.24 -0.35 -0.04 3.93 3.24 2wc2A12 LYS 26 H -0.06 0.01 -0.03 -0.55 8.42 7.78 2wc2A12 LYS 26 HA -0.03 0.05 0.25 -0.75 4.32 3.84 2wc2A12 LYS 26 HB2 -0.01 0.13 0.43 -0.04 1.87 2.38 2wc2A12 LYS 26 HB3 0.01 0.09 -0.19 -0.04 1.79 1.65 2wc2A12 LYS 26 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2wc2A12 LYS 26 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 2wc2A12 LYS 26 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2wc2A12 LYS 26 HD3 0.01 0.03 -0.03 -0.04 1.68 1.66 2wc2A12 LYS 26 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2wc2A12 LYS 26 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 2wc2A12 SER 27 H -0.08 -0.07 0.07 -0.55 8.46 7.83 2wc2A12 SER 27 HA 0.01 0.17 0.32 -0.75 4.49 4.24 2wc2A12 SER 27 HB2 -0.50 -0.00 0.00 -0.04 3.95 3.40 2wc2A12 SER 27 HB3 0.09 0.12 -0.00 -0.04 3.93 4.10 2wc2A12 THR 28 H -0.03 0.40 0.38 -0.55 8.28 8.48 2wc2A12 THR 28 HA -0.11 0.03 0.93 -0.75 4.39 4.48 2wc2A12 THR 28 HB -0.09 0.00 0.21 -0.04 4.32 4.41 2wc2A12 THR 28 HG23 -0.01 0.07 0.09 -0.04 1.22 1.33 2wc2A12 LEU 29 H -0.06 0.02 -0.00 -0.55 8.37 7.78 2wc2A12 LEU 29 HA -0.04 0.30 0.66 -0.75 4.35 4.52 2wc2A12 LEU 29 HB2 -0.53 0.01 -0.17 -0.04 1.64 0.90 2wc2A12 LEU 29 HB3 -0.47 0.08 -0.13 -0.04 1.64 1.08 2wc2A12 LEU 29 HG -0.24 -0.08 -0.13 -0.04 1.64 1.16 2wc2A12 LEU 29 HD13 -0.63 0.00 -0.15 -0.04 0.93 0.11 2wc2A12 LEU 29 HD23 -0.26 -0.13 -0.38 -0.04 0.89 0.07 2wc2A12 ILE 30 H 0.01 -0.00 -0.02 -0.55 8.25 7.68 2wc2A12 ILE 30 HA 0.08 0.01 0.62 -0.75 4.18 4.13 2wc2A12 ILE 30 HB 0.12 -0.02 0.15 -0.04 1.89 2.09 2wc2A12 ILE 30 HG12 0.23 0.07 -0.08 -0.04 1.49 1.67 2wc2A12 ILE 30 HG13 0.03 0.12 -1.04 -0.04 1.21 0.27 2wc2A12 ILE 30 HG23 0.09 0.01 0.10 -0.04 0.93 1.09 2wc2A12 ILE 30 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 2wc2A12 HIS 31 H 0.11 0.12 0.17 -0.55 8.41 8.27 2wc2A12 HIS 31 HA 0.05 0.02 0.16 -0.75 4.63 4.11 2wc2A12 HIS 31 HB2 0.05 -0.15 0.44 -0.04 3.26 3.56 2wc2A12 HIS 31 HB3 0.01 0.03 -0.13 -0.04 3.20 3.07 2wc2A12 HIS 31 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.87 2wc2A12 HIS 31 HE1 -0.01 0.13 -0.30 -0.04 7.75 7.52 2wc2A12 GLN 32 H 0.01 -0.26 0.23 -0.55 8.47 7.90 2wc2A12 GLN 32 HA -0.14 0.34 0.96 -0.75 4.36 4.77 2wc2A12 GLN 32 HB2 0.04 -0.15 -0.18 -0.04 2.15 1.82 2wc2A12 GLN 32 HB3 0.01 0.07 -0.04 -0.04 2.02 2.02 2wc2A12 GLN 32 HG2 0.07 0.06 -0.24 -0.04 2.40 2.25 2wc2A12 GLN 32 HG3 0.04 0.01 -0.08 -0.04 2.39 2.32 2wc2A12 GLN 32 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2wc2A12 GLN 32 HE22 -0.01 0.02 0.02 -0.04 7.69 7.69 2wc2A12 GLY 33 H -0.01 -0.45 0.18 -0.55 8.43 7.61 2wc2A12 GLY 33 HA2 -0.01 0.34 0.94 -0.51 4.01 4.77 2wc2A12 GLY 33 HA3 -0.01 0.17 0.14 -0.51 4.01 3.80 2wc2A12 GLU 34 H 0.03 -0.29 0.09 -0.55 8.60 7.88 2wc2A12 GLU 34 HA 0.02 0.25 0.73 -0.75 4.29 4.54 2wc2A12 GLU 34 HB2 0.06 -0.09 0.11 -0.04 2.09 2.13 2wc2A12 GLU 34 HB3 0.04 0.15 0.01 -0.04 1.99 2.16 2wc2A12 GLU 34 HG2 0.05 0.17 -0.03 -0.04 2.34 2.49 2wc2A12 GLU 34 HG3 0.03 0.09 -0.19 -0.04 2.34 2.23 2wc2A12 LYS 35 H 0.02 0.30 0.09 -0.55 8.42 8.28 2wc2A12 LYS 35 HA 0.04 -0.17 0.26 -0.75 4.32 3.69 2wc2A12 LYS 35 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 2wc2A12 LYS 35 HB3 0.02 0.02 -0.08 -0.04 1.79 1.71 2wc2A12 LYS 35 HG2 0.04 0.07 -0.34 -0.04 1.46 1.19 2wc2A12 LYS 35 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 2wc2A12 LYS 35 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2wc2A12 LYS 35 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 2wc2A12 LYS 35 HE2 0.03 0.11 -0.01 -0.04 2.99 3.08 2wc2A12 LYS 35 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2wc2A12 ALA 36 H 0.06 -0.21 0.28 -0.55 8.40 7.98 2wc2A12 ALA 36 HA 0.06 0.14 0.59 -0.75 4.34 4.38 2wc2A12 ALA 36 HB3 0.10 0.01 0.23 -0.04 1.41 1.70 2wc2A12 GLU 37 H -0.11 0.59 0.21 -0.55 8.60 8.75 2wc2A12 GLU 37 HA -1.42 0.18 0.68 -0.75 4.29 2.97 2wc2A12 GLU 37 HB2 -0.55 -0.05 0.08 -0.04 2.09 1.52 2wc2A12 GLU 37 HB3 -0.23 0.03 -0.04 -0.04 1.99 1.70 2wc2A12 GLU 37 HG2 -0.10 0.16 0.06 -0.04 2.34 2.42 2wc2A12 GLU 37 HG3 -0.18 -0.02 -0.04 -0.04 2.34 2.06 2wc2A12 THR 38 H -0.15 0.08 0.05 -0.55 8.28 7.70 2wc2A12 THR 38 HA -0.29 0.09 1.06 -0.75 4.39 4.49 2wc2A12 THR 38 HB -0.55 0.07 -0.13 -0.04 4.32 3.67 2wc2A12 THR 38 HG23 -0.16 0.01 -0.14 -0.04 1.22 0.90 2wc2A12 LEU 39 H -0.30 0.83 0.42 -0.55 8.37 8.77 2wc2A12 LEU 39 HA -0.01 0.16 1.02 -0.75 4.35 4.77 2wc2A12 LEU 39 HB2 -0.26 0.02 -0.07 -0.04 1.64 1.29 2wc2A12 LEU 39 HB3 -0.46 -0.04 0.04 -0.04 1.64 1.14 2wc2A12 LEU 39 HG 0.02 0.02 -0.58 -0.04 1.64 1.06 2wc2A12 LEU 39 HD13 -0.25 -0.01 -0.13 -0.04 0.93 0.50 2wc2A12 LEU 39 HD23 -0.23 -0.04 -0.06 -0.04 0.89 0.51 2wc2A12 TYR 40 H 0.33 0.61 0.08 -0.55 8.29 8.77 2wc2A12 TYR 40 HA 0.14 0.21 0.83 -0.75 4.56 4.99 2wc2A12 TYR 40 HB2 0.10 -0.08 0.02 -0.04 3.06 3.06 2wc2A12 TYR 40 HB3 0.10 0.01 -0.17 -0.04 2.98 2.88 2wc2A12 TYR 40 HD2 0.11 -0.00 -0.21 -0.04 7.15 7.01 2wc2A12 TYR 40 HE2 0.10 0.08 -0.14 -0.04 6.85 6.84 2wc2A12 TYR 41 H 0.33 0.72 -0.14 -0.55 8.29 8.65 2wc2A12 TYR 41 HA 0.11 0.06 0.71 -0.75 4.56 4.69 2wc2A12 TYR 41 HB2 0.34 -0.04 0.02 -0.04 3.06 3.34 2wc2A12 TYR 41 HB3 0.26 -0.01 0.24 -0.04 2.98 3.43 2wc2A12 TYR 41 HD2 -0.18 0.17 -0.17 -0.04 7.15 6.92 2wc2A12 TYR 41 HE2 -0.63 0.08 -0.45 -0.04 6.85 5.80 2wc2A12 ILE 42 H 0.23 0.32 0.21 -0.55 8.25 8.46 2wc2A12 ILE 42 HA 0.02 -0.12 0.30 -0.75 4.18 3.63 2wc2A12 ILE 42 HB 0.06 0.23 0.14 -0.04 1.89 2.29 2wc2A12 ILE 42 HG12 0.01 -0.07 -0.14 -0.04 1.49 1.24 2wc2A12 ILE 42 HG13 0.08 0.04 -0.09 -0.04 1.21 1.20 2wc2A12 ILE 42 HG23 -0.03 0.00 -0.41 -0.04 0.93 0.45 2wc2A12 ILE 42 HD13 0.01 -0.00 -0.20 -0.04 0.88 0.65 2wc2A12 VAL 43 H -0.07 0.60 0.52 -0.55 8.24 8.74 2wc2A12 VAL 43 HA -0.27 0.15 1.04 -0.75 4.13 4.29 2wc2A12 VAL 43 HB -0.08 0.14 0.16 -0.04 2.12 2.30 2wc2A12 VAL 43 HG13 -0.10 0.01 0.04 -0.04 0.97 0.87 2wc2A12 VAL 43 HG23 -0.16 -0.03 0.01 -0.04 0.95 0.73 2wc2A12 LYS 44 H -0.07 0.17 0.32 -0.55 8.42 8.28 2wc2A12 LYS 44 HA -0.05 0.07 0.59 -0.75 4.32 4.17 2wc2A12 LYS 44 HB2 -0.05 0.05 -0.18 -0.04 1.87 1.65 2wc2A12 LYS 44 HB3 -0.05 -0.01 -0.08 -0.04 1.79 1.61 2wc2A12 LYS 44 HG2 -0.04 0.08 0.10 -0.04 1.46 1.55 2wc2A12 LYS 44 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 2wc2A12 LYS 44 HD2 -0.04 0.03 0.01 -0.04 1.69 1.64 2wc2A12 LYS 44 HD3 -0.04 -0.09 0.12 -0.04 1.68 1.63 2wc2A12 LYS 44 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2wc2A12 LYS 44 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2wc2A12 GLY 45 H -0.04 0.17 0.10 -0.55 8.43 8.11 2wc2A12 GLY 45 HA2 -0.05 0.05 0.70 -0.51 4.01 4.20 2wc2A12 GLY 45 HA3 -0.04 0.12 0.23 -0.51 4.01 3.82 2wc2A12 SER 46 H -0.04 0.27 0.09 -0.55 8.46 8.24 2wc2A12 SER 46 HA -0.01 0.07 0.03 -0.75 4.49 3.82 2wc2A12 SER 46 HB2 0.00 -0.04 -0.80 -0.04 3.95 3.07 2wc2A12 SER 46 HB3 -0.02 0.05 -0.38 -0.04 3.93 3.54 2wc2A12 VAL 47 H 0.01 0.12 0.08 -0.55 8.24 7.90 2wc2A12 VAL 47 HA -0.03 0.06 0.67 -0.75 4.13 4.08 2wc2A12 VAL 47 HB -0.08 0.51 0.53 -0.04 2.12 3.04 2wc2A12 VAL 47 HG13 -0.07 -0.06 -0.14 -0.04 0.97 0.66 2wc2A12 VAL 47 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 2wc2A12 ALA 48 H -0.07 0.57 -0.19 -0.55 8.40 8.16 2wc2A12 ALA 48 HA -0.05 0.19 1.08 -0.75 4.34 4.80 2wc2A12 ALA 48 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 2wc2A12 VAL 49 H -0.36 0.21 -0.12 -0.55 8.24 7.41 2wc2A12 VAL 49 HA -0.38 0.16 0.54 -0.75 4.13 3.69 2wc2A12 VAL 49 HB -0.64 -0.10 -0.16 -0.04 2.12 1.18 2wc2A12 VAL 49 HG13 -1.60 -0.02 -0.08 -0.04 0.97 -0.78 2wc2A12 VAL 49 HG23 -0.56 0.05 0.10 -0.04 0.95 0.50 2wc2A12 LEU 50 H -0.26 0.09 -0.13 -0.55 8.37 7.52 2wc2A12 LEU 50 HA -0.23 0.00 1.02 -0.75 4.35 4.39 2wc2A12 LEU 50 HB2 -0.18 0.05 -1.07 -0.04 1.64 0.40 2wc2A12 LEU 50 HB3 -0.27 0.03 -0.50 -0.04 1.64 0.87 2wc2A12 LEU 50 HG -0.73 0.06 -0.45 -0.04 1.64 0.47 2wc2A12 LEU 50 HD13 -0.44 0.03 -0.19 -0.04 0.93 0.29 2wc2A12 LEU 50 HD23 -0.38 -0.02 -0.20 -0.04 0.89 0.25 2wc2A12 ILE 51 H -0.03 0.63 0.22 -0.55 8.25 8.52 2wc2A12 ILE 51 HA 0.19 0.13 0.88 -0.75 4.18 4.63 2wc2A12 ILE 51 HB 0.09 0.05 0.12 -0.04 1.89 2.11 2wc2A12 ILE 51 HG12 0.03 0.04 -0.07 -0.04 1.49 1.46 2wc2A12 ILE 51 HG13 -0.04 -0.09 0.01 -0.04 1.21 1.06 2wc2A12 ILE 51 HG23 0.18 0.02 -0.22 -0.04 0.93 0.86 2wc2A12 ILE 51 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 2wc2A12 LYS 52 H 0.08 0.25 0.20 -0.55 8.42 8.40 2wc2A12 LYS 52 HA 0.06 0.47 0.95 -0.75 4.32 5.04 2wc2A12 LYS 52 HB2 -0.01 0.05 0.01 -0.04 1.87 1.89 2wc2A12 LYS 52 HB3 -0.02 -0.05 -0.08 -0.04 1.79 1.61 2wc2A12 LYS 52 HG2 -0.10 0.03 -0.35 -0.04 1.46 1.01 2wc2A12 LYS 52 HG3 -0.07 -0.02 -0.13 -0.04 1.46 1.20 2wc2A12 LYS 52 HD2 -0.22 -0.09 -0.18 -0.04 1.69 1.16 2wc2A12 LYS 52 HD3 -0.09 0.02 -0.10 -0.04 1.68 1.46 2wc2A12 LYS 52 HE2 -0.16 -0.01 -0.10 -0.04 2.99 2.68 2wc2A12 LYS 52 HE3 -0.57 0.20 0.02 -0.04 2.99 2.60 2wc2A12 ASP 53 H 0.02 0.14 0.16 -0.55 8.40 8.18 2wc2A12 ASP 53 HA 0.02 0.28 0.70 -0.75 4.63 4.87 2wc2A12 ASP 53 HB2 0.02 0.17 0.18 -0.04 2.71 3.04 2wc2A12 ASP 53 HB3 0.01 -0.38 0.16 -0.04 2.70 2.45 2wc2A12 GLU 54 H 0.01 0.15 0.20 -0.55 8.60 8.42 2wc2A12 GLU 54 HA 0.01 0.24 0.71 -0.75 4.29 4.50 2wc2A12 GLU 54 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 2wc2A12 GLU 54 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 2wc2A12 GLU 54 HG2 0.00 0.00 0.12 -0.04 2.34 2.43 2wc2A12 GLU 54 HG3 0.00 0.04 0.10 -0.04 2.34 2.44 2wc2A12 GLU 55 H 0.01 -0.14 -0.19 -0.55 8.60 7.74 2wc2A12 GLU 55 HA 0.00 0.31 0.84 -0.75 4.29 4.69 2wc2A12 GLU 55 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 2wc2A12 GLU 55 HB3 0.00 0.09 0.05 -0.04 1.99 2.10 2wc2A12 GLU 55 HG2 0.00 0.10 -0.01 -0.04 2.34 2.39 2wc2A12 GLU 55 HG3 0.01 -0.27 0.04 -0.04 2.34 2.08 2wc2A12 GLY 56 H 0.01 0.15 -0.36 -0.55 8.43 7.68 2wc2A12 GLY 56 HA2 0.00 0.19 0.53 -0.51 4.01 4.23 2wc2A12 GLY 56 HA3 0.00 0.09 0.19 -0.51 4.01 3.78 2wc2A12 LYS 57 H 0.01 -0.12 -0.09 -0.55 8.42 7.68 2wc2A12 LYS 57 HA 0.02 0.18 0.62 -0.75 4.32 4.38 2wc2A12 LYS 57 HB2 0.01 -0.11 0.10 -0.04 1.87 1.83 2wc2A12 LYS 57 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 2wc2A12 LYS 57 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 2wc2A12 LYS 57 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2wc2A12 LYS 57 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 2wc2A12 LYS 57 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 2wc2A12 LYS 57 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2wc2A12 LYS 57 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 2wc2A12 GLU 58 H 0.05 0.20 0.11 -0.55 8.60 8.42 2wc2A12 GLU 58 HA 0.15 0.68 1.17 -0.75 4.29 5.53 2wc2A12 GLU 58 HB2 0.26 -0.07 0.18 -0.04 2.09 2.43 2wc2A12 GLU 58 HB3 0.31 0.02 -0.02 -0.04 1.99 2.25 2wc2A12 GLU 58 HG2 0.05 0.11 -0.07 -0.04 2.34 2.39 2wc2A12 GLU 58 HG3 0.08 -0.04 0.14 -0.04 2.34 2.48 2wc2A12 MET 59 H 0.02 0.36 0.04 -0.55 8.47 8.34 2wc2A12 MET 59 HA -0.04 0.15 0.93 -0.75 4.52 4.81 2wc2A12 MET 59 HB2 -0.02 0.03 -0.11 -0.04 2.15 2.01 2wc2A12 MET 59 HB3 -0.03 0.09 -0.02 -0.04 2.03 2.02 2wc2A12 MET 59 HG2 -0.00 0.01 -0.19 -0.04 2.63 2.40 2wc2A12 MET 59 HG3 0.01 -0.16 -0.35 -0.04 2.56 2.02 2wc2A12 MET 59 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2wc2A12 ILE 60 H -0.10 0.10 0.11 -0.55 8.25 7.81 2wc2A12 ILE 60 HA -0.26 0.08 0.50 -0.75 4.18 3.75 2wc2A12 ILE 60 HB -0.15 -0.04 0.09 -0.04 1.89 1.75 2wc2A12 ILE 60 HG12 -0.19 0.07 -0.13 -0.04 1.49 1.20 2wc2A12 ILE 60 HG13 -0.11 -0.07 0.06 -0.04 1.21 1.06 2wc2A12 ILE 60 HG23 -0.59 -0.00 -0.19 -0.04 0.93 0.11 2wc2A12 ILE 60 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2wc2A12 LEU 61 H -0.32 0.42 0.52 -0.55 8.37 8.45 2wc2A12 LEU 61 HA -0.15 0.22 0.90 -0.75 4.35 4.56 2wc2A12 LEU 61 HB2 -0.08 0.02 0.05 -0.04 1.64 1.59 2wc2A12 LEU 61 HB3 -0.10 -0.01 -0.05 -0.04 1.64 1.43 2wc2A12 LEU 61 HG -0.07 -0.02 -0.09 -0.04 1.64 1.41 2wc2A12 LEU 61 HD13 -0.40 -0.03 -0.20 -0.04 0.93 0.26 2wc2A12 LEU 61 HD23 -0.18 0.00 -0.33 -0.04 0.89 0.34 2wc2A12 SER 62 H -0.51 0.51 0.26 -0.55 8.46 8.17 2wc2A12 SER 62 HA -0.26 0.18 0.64 -0.75 4.49 4.30 2wc2A12 SER 62 HB2 -0.31 0.07 -0.21 -0.04 3.95 3.47 2wc2A12 SER 62 HB3 -0.58 -0.02 0.02 -0.04 3.93 3.30 2wc2A12 TYR 63 H -0.11 0.14 0.16 -0.55 8.29 7.94 2wc2A12 TYR 63 HA -0.14 0.10 1.40 -0.75 4.56 5.16 2wc2A12 TYR 63 HB2 -0.06 -0.00 0.08 -0.04 3.06 3.03 2wc2A12 TYR 63 HB3 -0.07 0.07 0.32 -0.04 2.98 3.26 2wc2A12 TYR 63 HD2 -0.08 0.03 -0.06 -0.04 7.15 7.00 2wc2A12 TYR 63 HE2 -0.07 -0.02 -0.12 -0.04 6.85 6.60 2wc2A12 LEU 64 H 0.12 0.69 0.33 -0.55 8.37 8.95 2wc2A12 LEU 64 HA 0.05 0.13 -0.20 -0.75 4.35 3.58 2wc2A12 LEU 64 HB2 0.02 -0.57 0.21 -0.04 1.64 1.26 2wc2A12 LEU 64 HB3 0.05 0.17 0.24 -0.04 1.64 2.06 2wc2A12 LEU 64 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 2wc2A12 LEU 64 HD13 0.12 -0.00 -0.01 -0.04 0.93 0.99 2wc2A12 LEU 64 HD23 0.11 0.01 0.16 -0.04 0.89 1.14 2wc2A12 ASN 65 H 0.01 0.00 0.28 -0.55 8.53 8.28 2wc2A12 ASN 65 HA -0.00 0.14 0.62 -0.75 4.76 4.76 2wc2A12 ASN 65 HB2 0.03 0.00 -0.00 -0.04 2.88 2.86 2wc2A12 ASN 65 HB3 0.02 0.00 0.02 -0.04 2.79 2.79 2wc2A12 ASN 65 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 2wc2A12 ASN 65 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 2wc2A12 GLN 66 H -0.03 0.00 0.26 -0.55 8.47 8.15 2wc2A12 GLN 66 HA -0.04 0.05 0.36 -0.75 4.36 3.97 2wc2A12 GLN 66 HB2 -0.05 0.00 0.03 -0.04 2.15 2.09 2wc2A12 GLN 66 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.99 2wc2A12 GLN 66 HG2 -0.05 0.00 -0.41 -0.04 2.40 1.90 2wc2A12 GLN 66 HG3 -0.04 0.00 0.02 -0.04 2.39 2.33 2wc2A12 GLN 66 HE21 -0.05 -0.00 -0.11 -0.04 6.97 6.77 2wc2A12 GLN 66 HE22 -0.04 -0.05 -0.10 -0.04 7.69 7.47 2wc2A12 GLY 67 H -0.11 0.12 -0.22 -0.55 8.43 7.67 2wc2A12 GLY 67 HA2 -0.10 0.02 0.42 -0.51 4.01 3.83 2wc2A12 GLY 67 HA3 -0.29 0.25 0.40 -0.51 4.01 3.86 2wc2A12 ASP 68 H 0.00 0.07 -0.20 -0.55 8.40 7.73 2wc2A12 ASP 68 HA 0.01 0.18 0.89 -0.75 4.63 4.96 2wc2A12 ASP 68 HB2 0.05 0.27 0.10 -0.04 2.71 3.09 2wc2A12 ASP 68 HB3 0.11 -0.06 0.03 -0.04 2.70 2.75 2wc2A12 PHE 69 H 0.29 0.15 0.18 -0.55 8.34 8.41 2wc2A12 PHE 69 HA 0.15 0.12 0.70 -0.75 4.62 4.83 2wc2A12 PHE 69 HB2 -0.02 -0.00 0.03 -0.04 3.15 3.12 2wc2A12 PHE 69 HB3 -0.08 -0.09 0.02 -0.04 3.06 2.87 2wc2A12 PHE 69 HD2 -0.35 -0.03 0.02 -0.04 7.28 6.88 2wc2A12 PHE 69 HE2 -0.52 0.08 -0.08 -0.04 7.38 6.82 2wc2A12 PHE 69 HZ -0.29 0.00 -0.18 -0.04 7.32 6.80 2wc2A12 ILE 70 H 0.31 0.22 0.10 -0.55 8.25 8.33 2wc2A12 ILE 70 HA 0.34 0.11 0.76 -0.75 4.18 4.64 2wc2A12 ILE 70 HB 0.29 0.63 0.26 -0.04 1.89 3.03 2wc2A12 ILE 70 HG12 0.17 0.05 0.07 -0.04 1.49 1.74 2wc2A12 ILE 70 HG13 0.17 0.04 -0.36 -0.04 1.21 1.03 2wc2A12 ILE 70 HG23 0.15 -0.06 -0.08 -0.04 0.93 0.90 2wc2A12 ILE 70 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 2wc2A12 GLY 71 H 0.29 0.25 0.14 -0.55 8.43 8.56 2wc2A12 GLY 71 HA2 0.24 0.29 0.63 -0.51 4.01 4.66 2wc2A12 GLY 71 HA3 0.18 0.08 0.35 -0.51 4.01 4.10 2wc2A12 GLU 72 H 0.07 0.13 -0.26 -0.55 8.60 7.99 2wc2A12 GLU 72 HA 0.04 0.18 0.52 -0.75 4.29 4.27 2wc2A12 GLU 72 HB2 -0.11 0.09 -0.08 -0.04 2.09 1.94 2wc2A12 GLU 72 HB3 -0.13 0.09 0.00 -0.04 1.99 1.92 2wc2A12 GLU 72 HG2 -0.04 0.13 -0.12 -0.04 2.34 2.27 2wc2A12 GLU 72 HG3 0.11 -0.10 -0.26 -0.04 2.34 2.05 2wc2A12 LEU 73 H -0.16 0.02 -0.11 -0.55 8.37 7.57 2wc2A12 LEU 73 HA -0.18 0.15 0.35 -0.75 4.35 3.91 2wc2A12 LEU 73 HB2 -0.48 -0.14 0.06 -0.04 1.64 1.04 2wc2A12 LEU 73 HB3 -0.10 0.12 -0.06 -0.04 1.64 1.57 2wc2A12 LEU 73 HG -0.70 0.16 0.04 -0.04 1.64 1.09 2wc2A12 LEU 73 HD13 -0.19 0.03 0.05 -0.04 0.93 0.78 2wc2A12 LEU 73 HD23 -1.28 -0.02 -0.05 -0.04 0.89 -0.49 2wc2A12 GLY 74 H 0.04 0.12 -1.18 -0.55 8.43 6.87 2wc2A12 GLY 74 HA2 0.11 0.13 0.34 -0.51 4.01 4.08 2wc2A12 GLY 74 HA3 0.03 0.07 0.96 -0.51 4.01 4.57 2wc2A12 LEU 75 H 0.11 0.09 0.07 -0.55 8.37 8.09 2wc2A12 LEU 75 HA -0.07 0.24 0.85 -0.75 4.35 4.61 2wc2A12 LEU 75 HB2 -0.14 0.04 0.08 -0.04 1.64 1.57 2wc2A12 LEU 75 HB3 0.31 0.03 0.06 -0.04 1.64 2.00 2wc2A12 LEU 75 HG 0.16 0.13 -0.31 -0.04 1.64 1.57 2wc2A12 LEU 75 HD13 0.26 0.01 -0.08 -0.04 0.93 1.07 2wc2A12 LEU 75 HD23 0.08 -0.03 -0.00 -0.04 0.89 0.90 2wc2A12 PHE 76 H 0.12 0.30 0.26 -0.55 8.34 8.47 2wc2A12 PHE 76 HA -0.06 0.21 0.60 -0.75 4.62 4.61 2wc2A12 PHE 76 HB2 -0.08 -0.00 0.04 -0.04 3.15 3.07 2wc2A12 PHE 76 HB3 -0.11 0.12 0.22 -0.04 3.06 3.25 2wc2A12 PHE 76 HD2 -0.16 -0.04 -0.19 -0.04 7.28 6.84 2wc2A12 PHE 76 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.06 2wc2A12 PHE 76 HZ -0.11 0.02 -0.11 -0.04 7.32 7.09 2wc2A12 GLU 77 H -0.23 0.03 -0.06 -0.55 8.60 7.79 2wc2A12 GLU 77 HA -0.99 0.13 0.33 -0.75 4.29 3.00 2wc2A12 GLU 77 HB2 -0.34 -0.13 0.09 -0.04 2.09 1.66 2wc2A12 GLU 77 HB3 -0.20 -0.01 -0.10 -0.04 1.99 1.64 2wc2A12 GLU 77 HG2 -0.32 0.04 0.02 -0.04 2.34 2.05 2wc2A12 GLU 77 HG3 -0.22 0.00 0.00 -0.04 2.34 2.09 2wc2A12 GLU 78 H -0.16 -0.17 -0.65 -0.55 8.60 7.07 2wc2A12 GLU 78 HA -0.10 0.06 -0.03 -0.75 4.29 3.47 2wc2A12 GLU 78 HB2 -0.16 0.08 -0.38 -0.04 2.09 1.60 2wc2A12 GLU 78 HB3 -0.12 0.09 0.26 -0.04 1.99 2.18 2wc2A12 GLU 78 HG2 -0.08 -0.04 -0.03 -0.04 2.34 2.16 2wc2A12 GLU 78 HG3 -0.08 -0.01 -0.03 -0.04 2.34 2.18 2wc2A12 GLY 79 H -0.08 -0.19 -0.26 -0.55 8.43 7.34 2wc2A12 GLY 79 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.66 2wc2A12 GLY 79 HA3 -0.05 0.15 0.19 -0.51 4.01 3.79 2wc2A12 GLN 80 H 0.04 0.12 0.06 -0.55 8.47 8.15 2wc2A12 GLN 80 HA 0.09 -0.11 0.26 -0.75 4.36 3.84 2wc2A12 GLN 80 HB2 0.02 0.19 0.19 -0.04 2.15 2.51 2wc2A12 GLN 80 HB3 0.07 -0.07 0.05 -0.04 2.02 2.03 2wc2A12 GLN 80 HG2 -0.00 0.14 -0.94 -0.04 2.40 1.55 2wc2A12 GLN 80 HG3 0.01 0.02 -0.17 -0.04 2.39 2.21 2wc2A12 GLN 80 HE21 -0.06 -0.06 -0.22 -0.04 6.97 6.60 2wc2A12 GLN 80 HE22 -0.08 0.03 0.10 -0.04 7.69 7.69 2wc2A12 GLU 81 H 0.04 -0.23 -0.01 -0.55 8.60 7.86 2wc2A12 GLU 81 HA 0.02 -0.00 0.01 -0.75 4.29 3.57 2wc2A12 GLU 81 HB2 0.01 0.34 -0.36 -0.04 2.09 2.03 2wc2A12 GLU 81 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 2wc2A12 GLU 81 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.24 2wc2A12 GLU 81 HG3 0.01 0.14 0.17 -0.04 2.34 2.62 2wc2A12 ARG 82 H 0.04 0.03 0.01 -0.55 8.46 7.99 2wc2A12 ARG 82 HA 0.07 0.09 0.43 -0.75 4.34 4.17 2wc2A12 ARG 82 HB2 0.04 -0.28 0.15 -0.04 1.90 1.76 2wc2A12 ARG 82 HB3 0.02 0.05 -0.35 -0.04 1.80 1.48 2wc2A12 ARG 82 HG2 0.02 0.10 -0.45 -0.04 1.67 1.31 2wc2A12 ARG 82 HG3 -0.04 -0.23 -0.29 -0.04 1.67 1.07 2wc2A12 ARG 82 HD2 -0.05 0.04 -0.29 -0.04 3.22 2.87 2wc2A12 ARG 82 HD3 -0.01 0.43 0.13 -0.04 3.22 3.73 2wc2A12 SER 83 H 0.02 0.67 0.08 -0.55 8.46 8.68 2wc2A12 SER 83 HA 0.02 0.10 0.31 -0.75 4.49 4.17 2wc2A12 SER 83 HB2 0.03 0.14 0.01 -0.04 3.95 4.10 2wc2A12 SER 83 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2wc2A12 ALA 84 H 0.12 0.46 -0.67 -0.55 8.40 7.76 2wc2A12 ALA 84 HA 0.23 -0.12 0.43 -0.75 4.34 4.13 2wc2A12 ALA 84 HB3 0.16 0.06 0.11 -0.04 1.41 1.70 2wc2A12 TRP 85 H 0.27 0.09 0.39 -0.55 7.97 8.18 2wc2A12 TRP 85 HA 0.02 0.09 0.46 -0.75 4.62 4.44 2wc2A12 TRP 85 HB2 0.06 0.50 -0.03 -0.04 3.23 3.72 2wc2A12 TRP 85 HB3 0.06 -0.17 -0.14 -0.04 3.23 2.94 2wc2A12 TRP 85 HD1 0.06 -0.18 -0.01 -0.04 7.22 7.05 2wc2A12 TRP 85 HE1 0.07 0.07 0.04 -0.04 10.20 10.33 2wc2A12 TRP 85 HE3 0.04 0.19 0.07 -0.04 7.59 7.85 2wc2A12 TRP 85 HZ2 0.05 0.04 0.05 -0.04 7.44 7.54 2wc2A12 TRP 85 HZ3 0.04 0.06 -0.05 -0.04 7.13 7.13 2wc2A12 TRP 85 HH2 0.04 0.01 -0.08 -0.04 7.19 7.13 2wc2A12 VAL 86 H 0.18 0.22 0.38 -0.55 8.24 8.48 2wc2A12 VAL 86 HA -0.09 0.37 1.42 -0.75 4.13 5.07 2wc2A12 VAL 86 HB -0.05 -0.09 -0.03 -0.04 2.12 1.91 2wc2A12 VAL 86 HG13 0.02 0.07 0.06 -0.04 0.97 1.07 2wc2A12 VAL 86 HG23 0.24 0.04 -0.06 -0.04 0.95 1.13 2wc2A12 ARG 87 H -0.12 0.41 0.22 -0.55 8.46 8.41 2wc2A12 ARG 87 HA -0.12 -0.11 0.53 -0.75 4.34 3.89 2wc2A12 ARG 87 HB2 -0.20 0.05 0.06 -0.04 1.90 1.76 2wc2A12 ARG 87 HB3 -0.17 0.40 0.05 -0.04 1.80 2.03 2wc2A12 ARG 87 HG2 -0.10 -0.03 -0.06 -0.04 1.67 1.44 2wc2A12 ARG 87 HG3 -0.10 -0.02 -0.00 -0.04 1.67 1.50 2wc2A12 ARG 87 HD2 -0.13 -0.00 -0.04 -0.04 3.22 3.00 2wc2A12 ARG 87 HD3 -0.11 0.08 -0.04 -0.04 3.22 3.11 2wc2A12 ALA 88 H -0.11 0.11 -0.17 -0.55 8.40 7.68 2wc2A12 ALA 88 HA -0.11 0.10 0.57 -0.75 4.34 4.15 2wc2A12 ALA 88 HB3 -0.16 0.02 0.10 -0.04 1.41 1.33 2wc2A12 LYS 89 H -0.07 0.00 0.19 -0.55 8.42 7.98 2wc2A12 LYS 89 HA -0.02 0.08 0.50 -0.75 4.32 4.13 2wc2A12 LYS 89 HB2 0.04 -0.07 -0.60 -0.04 1.87 1.21 2wc2A12 LYS 89 HB3 0.00 0.36 -0.13 -0.04 1.79 1.98 2wc2A12 LYS 89 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 2wc2A12 LYS 89 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 2wc2A12 LYS 89 HD2 0.20 0.05 -0.17 -0.04 1.69 1.73 2wc2A12 LYS 89 HD3 -0.02 0.01 -0.22 -0.04 1.68 1.41 2wc2A12 LYS 89 HE2 -0.37 0.03 -0.04 -0.04 2.99 2.56 2wc2A12 LYS 89 HE3 -0.14 -0.01 -0.05 -0.04 2.99 2.75 2wc2A12 THR 90 H -0.06 -0.04 0.26 -0.55 8.28 7.90 2wc2A12 THR 90 HA -0.04 0.17 0.82 -0.75 4.39 4.59 2wc2A12 THR 90 HB -0.04 -0.13 0.02 -0.04 4.32 4.13 2wc2A12 THR 90 HG23 -0.04 0.05 0.08 -0.04 1.22 1.27 2wc2A12 ALA 91 H -0.03 -0.08 0.22 -0.55 8.40 7.97 2wc2A12 ALA 91 HA -0.04 0.23 0.64 -0.75 4.34 4.41 2wc2A12 ALA 91 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 2wc2A12 CYS 92 H -0.08 0.32 0.30 -0.55 8.50 8.49 2wc2A12 CYS 92 HA -0.06 0.21 0.77 -0.75 4.58 4.74 2wc2A12 CYS 92 HB2 -0.06 -0.15 -0.02 -0.04 2.97 2.70 2wc2A12 CYS 92 HB3 -0.05 0.09 0.23 -0.04 2.97 3.20 2wc2A12 GLU 93 H -0.05 0.49 0.09 -0.55 8.60 8.58 2wc2A12 GLU 93 HA -0.11 -0.24 0.85 -0.75 4.29 4.04 2wc2A12 GLU 93 HB2 -0.10 0.04 -0.25 -0.04 2.09 1.74 2wc2A12 GLU 93 HB3 -0.07 0.01 0.13 -0.04 1.99 2.02 2wc2A12 GLU 93 HG2 -0.06 -0.03 -0.19 -0.04 2.34 2.01 2wc2A12 GLU 93 HG3 -0.31 -0.02 0.00 -0.04 2.34 1.97 2wc2A12 VAL 94 H 0.02 0.20 -0.04 -0.55 8.24 7.88 2wc2A12 VAL 94 HA 0.03 0.14 0.73 -0.75 4.13 4.28 2wc2A12 VAL 94 HB 0.21 -0.08 -0.57 -0.04 2.12 1.64 2wc2A12 VAL 94 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.71 2wc2A12 VAL 94 HG23 0.24 0.02 -0.14 -0.04 0.95 1.02 2wc2A12 ALA 95 H 0.11 1.00 0.04 -0.55 8.40 9.00 2wc2A12 ALA 95 HA 0.07 0.17 0.40 -0.75 4.34 4.24 2wc2A12 ALA 95 HB3 0.25 0.05 0.12 -0.04 1.41 1.79 2wc2A12 GLU 96 H 0.10 0.93 -0.05 -0.55 8.60 9.03 2wc2A12 GLU 96 HA 0.03 0.32 1.18 -0.75 4.29 5.06 2wc2A12 GLU 96 HB2 -0.29 0.01 -0.06 -0.04 2.09 1.72 2wc2A12 GLU 96 HB3 0.21 -0.20 -0.12 -0.04 1.99 1.85 2wc2A12 GLU 96 HG2 0.26 0.26 0.13 -0.04 2.34 2.95 2wc2A12 GLU 96 HG3 0.28 -0.02 0.04 -0.04 2.34 2.60 2wc2A12 ILE 97 H -0.08 0.58 0.41 -0.55 8.25 8.61 2wc2A12 ILE 97 HA -0.02 0.20 0.46 -0.75 4.18 4.06 2wc2A12 ILE 97 HB 0.03 -0.12 0.17 -0.04 1.89 1.93 2wc2A12 ILE 97 HG12 0.03 -0.05 -0.32 -0.04 1.49 1.11 2wc2A12 ILE 97 HG13 0.04 -0.05 -0.09 -0.04 1.21 1.06 2wc2A12 ILE 97 HG23 0.05 0.04 0.06 -0.04 0.93 1.04 2wc2A12 ILE 97 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 2wc2A12 SER 98 H -0.01 0.24 0.21 -0.55 8.46 8.36 2wc2A12 SER 98 HA -0.16 0.20 1.11 -0.75 4.49 4.88 2wc2A12 SER 98 HB2 -0.08 0.10 0.10 -0.04 3.95 4.03 2wc2A12 SER 98 HB3 -0.01 -0.01 0.24 -0.04 3.93 4.11 2wc2A12 TYR 99 H -0.18 0.74 0.38 -0.55 8.29 8.67 2wc2A12 TYR 99 HA 0.24 -0.07 0.29 -0.75 4.56 4.27 2wc2A12 TYR 99 HB2 0.17 -0.00 0.11 -0.04 3.06 3.30 2wc2A12 TYR 99 HB3 -0.11 0.00 0.02 -0.04 2.98 2.85 2wc2A12 TYR 99 HD2 0.03 -0.02 -0.34 -0.04 7.15 6.78 2wc2A12 TYR 99 HE2 0.02 0.10 -0.07 -0.04 6.85 6.86 2wc2A12 LYS 100 H 0.22 0.01 -0.71 -0.55 8.42 7.39 2wc2A12 LYS 100 HA 0.21 0.19 0.67 -0.75 4.32 4.65 2wc2A12 LYS 100 HB2 0.19 0.01 0.07 -0.04 1.87 2.10 2wc2A12 LYS 100 HB3 0.10 -0.05 0.10 -0.04 1.79 1.90 2wc2A12 LYS 100 HG2 0.07 0.03 -0.18 -0.04 1.46 1.34 2wc2A12 LYS 100 HG3 0.09 0.03 0.03 -0.04 1.46 1.57 2wc2A12 LYS 100 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 2wc2A12 LYS 100 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.66 2wc2A12 LYS 100 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 2wc2A12 LYS 100 HE3 0.03 0.02 -0.03 -0.04 2.99 2.98 2wc2A12 LYS 101 H 0.12 0.15 0.06 -0.55 8.42 8.21 2wc2A12 LYS 101 HA 0.05 0.15 0.48 -0.75 4.32 4.24 2wc2A12 LYS 101 HB2 0.06 -0.05 0.17 -0.04 1.87 2.01 2wc2A12 LYS 101 HB3 0.07 0.03 0.09 -0.04 1.79 1.95 2wc2A12 LYS 101 HG2 0.03 0.00 0.08 -0.04 1.46 1.53 2wc2A12 LYS 101 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 2wc2A12 LYS 101 HD2 -0.00 -0.09 -0.16 -0.04 1.69 1.40 2wc2A12 LYS 101 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 2wc2A12 LYS 101 HE2 0.05 -0.14 -0.01 -0.04 2.99 2.85 2wc2A12 LYS 101 HE3 0.09 0.11 0.02 -0.04 2.99 3.17 2wc2A12 PHE 102 H 0.26 0.47 0.01 -0.55 8.34 8.53 2wc2A12 PHE 102 HA -0.03 0.11 0.37 -0.75 4.62 4.32 2wc2A12 PHE 102 HB2 0.03 0.05 -0.09 -0.04 3.15 3.09 2wc2A12 PHE 102 HB3 0.10 -0.01 -0.13 -0.04 3.06 2.98 2wc2A12 PHE 102 HD2 0.24 0.02 -0.06 -0.04 7.28 7.44 2wc2A12 PHE 102 HE2 0.26 0.04 -0.09 -0.04 7.38 7.54 2wc2A12 PHE 102 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 2wc2A12 ARG 103 H 0.43 0.28 -0.22 -0.55 8.46 8.39 2wc2A12 ARG 103 HA -0.23 -0.04 0.29 -0.75 4.34 3.61 2wc2A12 ARG 103 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 2wc2A12 ARG 103 HB3 0.18 0.19 0.20 -0.04 1.80 2.32 2wc2A12 ARG 103 HG2 0.09 0.22 0.13 -0.04 1.67 2.07 2wc2A12 ARG 103 HG3 0.01 -0.00 -0.40 -0.04 1.67 1.24 2wc2A12 ARG 103 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 2wc2A12 ARG 103 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.17 2wc2A12 GLN 104 H -0.02 0.17 -1.06 -0.55 8.47 7.01 2wc2A12 GLN 104 HA -0.05 0.12 0.55 -0.75 4.36 4.23 2wc2A12 GLN 104 HB2 -0.02 0.16 0.11 -0.04 2.15 2.36 2wc2A12 GLN 104 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 2wc2A12 GLN 104 HG2 0.01 0.19 0.01 -0.04 2.40 2.58 2wc2A12 GLN 104 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.32 2wc2A12 GLN 104 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2wc2A12 GLN 104 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2wc2A12 LEU 105 H -0.13 0.38 0.01 -0.55 8.37 8.09 2wc2A12 LEU 105 HA -0.11 0.16 0.89 -0.75 4.35 4.53 2wc2A12 LEU 105 HB2 -0.33 0.04 0.11 -0.04 1.64 1.43 2wc2A12 LEU 105 HB3 -0.23 0.10 0.20 -0.04 1.64 1.67 2wc2A12 LEU 105 HG -0.02 -0.09 0.02 -0.04 1.64 1.51 2wc2A12 LEU 105 HD13 0.23 -0.03 -0.19 -0.04 0.93 0.90 2wc2A12 LEU 105 HD23 -0.26 -0.01 0.05 -0.04 0.89 0.63 2wc2A12 ILE 106 H -0.29 0.70 0.15 -0.55 8.25 8.25 2wc2A12 ILE 106 HA -0.09 -0.03 0.41 -0.75 4.18 3.72 2wc2A12 ILE 106 HB -0.28 -0.13 0.04 -0.04 1.89 1.48 2wc2A12 ILE 106 HG12 -1.24 -0.11 -0.22 -0.04 1.49 -0.12 2wc2A12 ILE 106 HG13 -0.35 0.24 -0.08 -0.04 1.21 0.98 2wc2A12 ILE 106 HG23 -0.71 0.02 -0.08 -0.04 0.93 0.12 2wc2A12 ILE 106 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 2wc2A12 GLN 107 H -0.10 -0.04 -1.48 -0.55 8.47 6.30 2wc2A12 GLN 107 HA -0.06 0.15 0.90 -0.75 4.36 4.60 2wc2A12 GLN 107 HB2 -0.06 0.19 0.17 -0.04 2.15 2.41 2wc2A12 GLN 107 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.94 2wc2A12 GLN 107 HG2 -0.07 -0.03 -0.08 -0.04 2.40 2.18 2wc2A12 GLN 107 HG3 -0.04 -0.06 -0.01 -0.04 2.39 2.24 2wc2A12 GLN 107 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.86 2wc2A12 GLN 107 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.53 2wc2A12 VAL 108 H -0.05 0.34 -0.25 -0.55 8.24 7.73 2wc2A12 VAL 108 HA -0.01 0.11 0.66 -0.75 4.13 4.13 2wc2A12 VAL 108 HB -0.04 0.21 0.38 -0.04 2.12 2.63 2wc2A12 VAL 108 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2wc2A12 VAL 108 HG23 -0.02 -0.02 0.11 -0.04 0.95 0.98 2wc2A12 ASN 109 H -0.00 0.23 -0.18 -0.55 8.53 8.03 2wc2A12 ASN 109 HA 0.04 0.27 0.88 -0.75 4.76 5.20 2wc2A12 ASN 109 HB2 0.06 -0.03 0.09 -0.04 2.88 2.96 2wc2A12 ASN 109 HB3 0.06 -0.14 0.01 -0.04 2.79 2.68 2wc2A12 ASN 109 HD21 0.17 -0.05 -0.07 -0.04 7.03 7.04 2wc2A12 ASN 109 HD22 0.26 0.05 -0.07 -0.04 7.74 7.94 2wc2A12 PRO 110 HA -0.02 0.17 0.38 -0.51 4.44 4.46 2wc2A12 PRO 110 HB2 -0.01 0.02 0.03 -0.04 2.28 2.29 2wc2A12 PRO 110 HB3 -0.01 0.10 0.07 -0.04 2.02 2.14 2wc2A12 PRO 110 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2wc2A12 PRO 110 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 2wc2A12 PRO 110 HD2 0.03 0.04 0.20 -0.04 3.68 3.92 2wc2A12 PRO 110 HD3 0.02 0.31 0.14 -0.04 3.65 4.08 2wc2A12 ASP 111 H 0.00 0.10 -0.38 -0.55 8.40 7.58 2wc2A12 ASP 111 HA -0.02 0.22 0.74 -0.75 4.63 4.81 2wc2A12 ASP 111 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.58 2wc2A12 ASP 111 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 2wc2A12 ILE 112 H -0.02 0.31 -0.24 -0.55 8.25 7.76 2wc2A12 ILE 112 HA -0.03 0.12 0.46 -0.75 4.18 3.98 2wc2A12 ILE 112 HB -0.03 0.20 0.17 -0.04 1.89 2.20 2wc2A12 ILE 112 HG12 0.03 -0.12 -0.16 -0.04 1.49 1.19 2wc2A12 ILE 112 HG13 0.08 0.08 -0.04 -0.04 1.21 1.29 2wc2A12 ILE 112 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.70 2wc2A12 ILE 112 HD13 0.12 0.04 -0.11 -0.04 0.88 0.89 2wc2A12 LEU 113 H -0.08 0.39 0.06 -0.55 8.37 8.19 2wc2A12 LEU 113 HA -0.17 0.05 0.52 -0.75 4.35 3.99 2wc2A12 LEU 113 HB2 -0.11 0.15 0.13 -0.04 1.64 1.77 2wc2A12 LEU 113 HB3 -0.08 0.07 0.10 -0.04 1.64 1.70 2wc2A12 LEU 113 HG -0.12 -0.07 -0.18 -0.04 1.64 1.23 2wc2A12 LEU 113 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 2wc2A12 LEU 113 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 2wc2A12 MET 114 H -0.08 0.16 -0.45 -0.55 8.47 7.55 2wc2A12 MET 114 HA -0.11 0.06 0.40 -0.75 4.52 4.12 2wc2A12 MET 114 HB2 -0.05 0.19 0.12 -0.04 2.15 2.37 2wc2A12 MET 114 HB3 -0.04 0.05 -0.07 -0.04 2.03 1.92 2wc2A12 MET 114 HG2 -0.05 0.01 0.03 -0.04 2.63 2.59 2wc2A12 MET 114 HG3 -0.03 0.03 0.03 -0.04 2.56 2.55 2wc2A12 MET 114 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 2wc2A12 ARG 115 H -0.08 0.17 -0.62 -0.55 8.46 7.38 2wc2A12 ARG 115 HA -0.01 0.07 0.50 -0.75 4.34 4.16 2wc2A12 ARG 115 HB2 -0.00 0.12 0.29 -0.04 1.90 2.26 2wc2A12 ARG 115 HB3 0.17 -0.03 -0.02 -0.04 1.80 1.87 2wc2A12 ARG 115 HG2 0.01 0.06 0.08 -0.04 1.67 1.78 2wc2A12 ARG 115 HG3 0.03 -0.11 0.02 -0.04 1.67 1.57 2wc2A12 ARG 115 HD2 0.08 -0.02 0.09 -0.04 3.22 3.33 2wc2A12 ARG 115 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 2wc2A12 LEU 116 H -0.31 0.40 -0.23 -0.55 8.37 7.68 2wc2A12 LEU 116 HA -1.51 0.02 0.43 -0.75 4.35 2.53 2wc2A12 LEU 116 HB2 -0.95 -0.00 0.12 -0.04 1.64 0.77 2wc2A12 LEU 116 HB3 -0.47 0.38 0.23 -0.04 1.64 1.73 2wc2A12 LEU 116 HG -0.68 -0.05 -0.26 -0.04 1.64 0.61 2wc2A12 LEU 116 HD13 -1.23 -0.03 -0.02 -0.04 0.93 -0.39 2wc2A12 LEU 116 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.51 2wc2A12 SER 117 H -0.30 0.54 -0.12 -0.55 8.46 8.04 2wc2A12 SER 117 HA -0.42 -0.04 0.33 -0.75 4.49 3.60 2wc2A12 SER 117 HB2 -0.13 0.05 -0.03 -0.04 3.95 3.81 2wc2A12 SER 117 HB3 -0.21 -0.01 0.08 -0.04 3.93 3.75 2wc2A12 ALA 118 H -0.10 0.44 -0.40 -0.55 8.40 7.79 2wc2A12 ALA 118 HA -0.03 0.03 0.36 -0.75 4.34 3.95 2wc2A12 ALA 118 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 2wc2A12 GLN 119 H -0.02 0.49 -0.23 -0.55 8.47 8.16 2wc2A12 GLN 119 HA 0.10 0.14 0.62 -0.75 4.36 4.47 2wc2A12 GLN 119 HB2 0.29 0.09 0.23 -0.04 2.15 2.72 2wc2A12 GLN 119 HB3 0.26 -0.09 0.16 -0.04 2.02 2.31 2wc2A12 GLN 119 HG2 0.22 0.08 0.06 -0.04 2.40 2.72 2wc2A12 GLN 119 HG3 0.29 0.04 0.11 -0.04 2.39 2.78 2wc2A12 GLN 119 HE21 0.13 -0.08 0.06 -0.04 6.97 7.03 2wc2A12 GLN 119 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 2wc2A12 MET 120 H -0.08 0.26 -0.33 -0.55 8.47 7.76 2wc2A12 MET 120 HA 0.10 0.09 0.33 -0.75 4.52 4.28 2wc2A12 MET 120 HB2 -0.30 -0.11 -0.02 -0.04 2.15 1.68 2wc2A12 MET 120 HB3 -0.42 0.16 0.03 -0.04 2.03 1.76 2wc2A12 MET 120 HG2 -0.15 0.06 -0.56 -0.04 2.63 1.94 2wc2A12 MET 120 HG3 -0.43 -0.05 -0.14 -0.04 2.56 1.90 2wc2A12 MET 120 HE3 -1.70 -0.02 -0.16 -0.04 2.10 0.18 2wc2A12 ALA 121 H -0.09 0.69 0.11 -0.55 8.40 8.56 2wc2A12 ALA 121 HA 0.03 0.05 0.47 -0.75 4.34 4.14 2wc2A12 ALA 121 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2wc2A12 ARG 122 H 0.05 0.17 -0.70 -0.55 8.46 7.43 2wc2A12 ARG 122 HA 0.05 0.09 0.42 -0.75 4.34 4.14 2wc2A12 ARG 122 HB2 0.07 0.22 0.22 -0.04 1.90 2.37 2wc2A12 ARG 122 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.80 2wc2A12 ARG 122 HG2 0.04 0.01 0.06 -0.04 1.67 1.73 2wc2A12 ARG 122 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 2wc2A12 ARG 122 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.14 2wc2A12 ARG 122 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 2wc2A12 ARG 123 H 0.15 0.25 -0.46 -0.55 8.46 7.84 2wc2A12 ARG 123 HA 0.13 0.09 0.43 -0.75 4.34 4.23 2wc2A12 ARG 123 HB2 0.49 0.24 0.22 -0.04 1.90 2.80 2wc2A12 ARG 123 HB3 0.52 -0.05 0.04 -0.04 1.80 2.26 2wc2A12 ARG 123 HG2 0.45 0.00 0.10 -0.04 1.67 2.18 2wc2A12 ARG 123 HG3 0.06 -0.08 0.07 -0.04 1.67 1.69 2wc2A12 ARG 123 HD2 0.10 -0.03 -0.12 -0.04 3.22 3.13 2wc2A12 ARG 123 HD3 0.16 0.15 0.05 -0.04 3.22 3.54 2wc2A12 LEU 124 H 0.15 0.23 -0.35 -0.55 8.37 7.85 2wc2A12 LEU 124 HA 0.16 0.04 0.45 -0.75 4.35 4.25 2wc2A12 LEU 124 HB2 0.09 -0.06 0.26 -0.04 1.64 1.88 2wc2A12 LEU 124 HB3 0.07 0.11 0.05 -0.04 1.64 1.83 2wc2A12 LEU 124 HG 0.08 -0.02 0.03 -0.04 1.64 1.69 2wc2A12 LEU 124 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 2wc2A12 LEU 124 HD23 0.07 -0.00 0.02 -0.04 0.89 0.94 2wc2A12 GLN 125 H 0.08 0.39 -0.43 -0.55 8.47 7.96 2wc2A12 GLN 125 HA 0.05 0.02 0.38 -0.75 4.36 4.06 2wc2A12 GLN 125 HB2 0.05 0.10 0.17 -0.04 2.15 2.42 2wc2A12 GLN 125 HB3 0.04 -0.01 0.08 -0.04 2.02 2.08 2wc2A12 GLN 125 HG2 0.03 -0.01 -0.00 -0.04 2.40 2.38 2wc2A12 GLN 125 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 2wc2A12 GLN 125 HE21 0.03 0.00 -0.08 -0.04 6.97 6.89 2wc2A12 GLN 125 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 2wc2A12 VAL 126 H 0.08 0.23 -0.91 -0.55 8.24 7.09 2wc2A12 VAL 126 HA 0.03 0.12 0.71 -0.75 4.13 4.25 2wc2A12 VAL 126 HB 0.06 -0.05 0.25 -0.04 2.12 2.34 2wc2A12 VAL 126 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 2wc2A12 VAL 126 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 2wc2A12 THR 127 H 0.08 0.50 0.01 -0.55 8.28 8.32 2wc2A12 THR 127 HA 0.03 0.09 0.44 -0.75 4.39 4.19 2wc2A12 THR 127 HB 0.09 0.06 0.04 -0.04 4.32 4.47 2wc2A12 THR 127 HG23 0.07 -0.02 0.03 -0.04 1.22 1.26 2wc2A12 SER 128 H 0.04 0.06 -0.60 -0.55 8.46 7.42 2wc2A12 SER 128 HA 0.04 0.12 0.35 -0.75 4.49 4.25 2wc2A12 SER 128 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 2wc2A12 SER 128 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 2wc2A12 GLU 129 H 0.03 0.12 -0.47 -0.55 8.60 7.74 2wc2A12 GLU 129 HA 0.02 0.12 0.52 -0.75 4.29 4.19 2wc2A12 GLU 129 HB2 0.02 0.14 0.11 -0.04 2.09 2.32 2wc2A12 GLU 129 HB3 0.01 0.04 0.03 -0.04 1.99 2.04 2wc2A12 GLU 129 HG2 0.00 -0.03 0.16 -0.04 2.34 2.43 2wc2A12 GLU 129 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2wc2A12 LYS 130 H 0.02 0.25 -0.57 -0.55 8.42 7.57 2wc2A12 LYS 130 HA 0.01 0.10 0.57 -0.75 4.32 4.25 2wc2A12 LYS 130 HB2 0.01 0.19 0.02 -0.04 1.87 2.05 2wc2A12 LYS 130 HB3 0.01 -0.14 0.29 -0.04 1.79 1.90 2wc2A12 LYS 130 HG2 -0.01 -0.11 0.11 -0.04 1.46 1.41 2wc2A12 LYS 130 HG3 -0.01 0.31 0.16 -0.04 1.46 1.88 2wc2A12 LYS 130 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2wc2A12 LYS 130 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2wc2A12 LYS 130 HE2 0.01 -0.00 -0.21 -0.04 2.99 2.75 2wc2A12 LYS 130 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2wc2A12 VAL 131 H 0.04 0.26 -0.12 -0.55 8.24 7.87 2wc2A12 VAL 131 HA 0.04 0.17 0.41 -0.75 4.13 3.99 2wc2A12 VAL 131 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 2wc2A12 VAL 131 HG13 0.03 0.01 0.13 -0.04 0.97 1.09 2wc2A12 VAL 131 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 2wc2A12 GLY 132 H 0.06 -0.03 -0.83 -0.55 8.43 7.08 2wc2A12 GLY 132 HA2 0.12 0.11 0.35 -0.51 4.01 4.09 2wc2A12 GLY 132 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 2wc2A12 ASN 133 H 0.06 0.28 0.02 -0.55 8.53 8.33 2wc2A12 ASN 133 HA 0.00 0.13 0.43 -0.75 4.76 4.56 2wc2A12 ASN 133 HB2 0.00 0.00 0.19 -0.04 2.88 3.03 2wc2A12 ASN 133 HB3 0.01 0.05 0.16 -0.04 2.79 2.97 2wc2A12 ASN 133 HD21 -0.06 0.00 0.07 -0.04 7.03 7.00 2wc2A12 ASN 133 HD22 -0.08 0.01 0.03 -0.04 7.74 7.66 2wc2A12 LEU 134 H 0.05 0.17 -0.02 -0.55 8.37 8.02 2wc2A12 LEU 134 HA 0.06 0.24 0.37 -0.75 4.35 4.27 2wc2A12 LEU 134 HB2 0.03 -0.08 -0.53 -0.04 1.64 1.01 2wc2A12 LEU 134 HB3 0.03 0.18 -0.17 -0.04 1.64 1.64 2wc2A12 LEU 134 HG 0.03 -0.12 -0.13 -0.04 1.64 1.39 2wc2A12 LEU 134 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2wc2A12 LEU 134 HD23 0.01 0.15 0.03 -0.04 0.89 1.04 2wc2A12 ALA 135 H 0.11 0.05 -0.82 -0.55 8.40 7.19 2wc2A12 ALA 135 HA 0.04 0.09 0.43 -0.75 4.34 4.14 2wc2A12 ALA 135 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2wc2A12 PHE 136 H 0.25 0.23 -0.64 -0.55 8.34 7.63 2wc2A12 PHE 136 HA 0.00 0.06 0.45 -0.75 4.62 4.38 2wc2A12 PHE 136 HB2 0.00 0.38 0.21 -0.04 3.15 3.70 2wc2A12 PHE 136 HB3 0.00 -0.09 0.01 -0.04 3.06 2.94 2wc2A12 PHE 136 HD2 0.00 0.16 0.04 -0.04 7.28 7.45 2wc2A12 PHE 136 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 2wc2A12 PHE 136 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 2wc2A12 LEU 137 H 0.09 0.30 -0.65 -0.55 8.37 7.57 2wc2A12 LEU 137 HA 0.04 0.05 0.29 -0.75 4.35 3.98 2wc2A12 LEU 137 HB2 0.01 0.10 -0.25 -0.04 1.64 1.46 2wc2A12 LEU 137 HB3 0.02 -0.11 0.18 -0.04 1.64 1.69 2wc2A12 LEU 137 HG 0.02 0.13 -0.00 -0.04 1.64 1.74 2wc2A12 LEU 137 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2wc2A12 LEU 137 HD23 0.01 -0.03 0.00 -0.04 0.89 0.84 2wc2A12 ASP 138 H 0.08 0.24 -0.16 -0.55 8.40 8.01 2wc2A12 ASP 138 HA 0.06 0.25 0.96 -0.75 4.63 5.14 2wc2A12 ASP 138 HB2 0.12 0.13 -0.07 -0.04 2.71 2.85 2wc2A12 ASP 138 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 2wc2A12 VAL 139 H 0.03 0.20 -0.23 -0.55 8.24 7.68 2wc2A12 VAL 139 HA 0.01 -0.05 0.41 -0.75 4.13 3.75 2wc2A12 VAL 139 HB 0.01 0.07 0.04 -0.04 2.12 2.20 2wc2A12 VAL 139 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2wc2A12 VAL 139 HG23 0.01 -0.05 -0.01 -0.04 0.95 0.86 2wc2A12 THR 140 H 0.02 0.10 -0.54 -0.55 8.28 7.31 2wc2A12 THR 140 HA 0.01 -0.04 0.32 -0.75 4.39 3.93 2wc2A12 THR 140 HB 0.01 0.06 0.13 -0.04 4.32 4.49 2wc2A12 THR 140 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 2wc2A12 GLY 141 H 0.00 0.12 0.27 -0.55 8.43 8.28 2wc2A12 GLY 141 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 2wc2A12 GLY 141 HA3 0.00 -0.05 0.36 -0.51 4.01 3.81 2wc2A12 ARG 142 H 0.00 0.24 -1.21 -0.55 8.46 6.94 2wc2A12 ARG 142 HA -0.00 0.12 0.32 -0.75 4.34 4.02 2wc2A12 ARG 142 HB2 0.01 0.55 -0.05 -0.04 1.90 2.37 2wc2A12 ARG 142 HB3 0.01 -0.28 -0.05 -0.04 1.80 1.44 2wc2A12 ARG 142 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.50 2wc2A12 ARG 142 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.40 2wc2A12 ARG 142 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2wc2A12 ARG 142 HD3 -0.00 0.12 -0.02 -0.04 3.22 3.27 2wc2A12 ILE 143 H 0.00 0.19 -0.01 -0.55 8.25 7.88 2wc2A12 ILE 143 HA -0.00 0.06 0.30 -0.75 4.18 3.79 2wc2A12 ILE 143 HB -0.01 -0.04 0.01 -0.04 1.89 1.81 2wc2A12 ILE 143 HG12 0.00 -0.00 0.08 -0.04 1.49 1.53 2wc2A12 ILE 143 HG13 0.00 0.13 0.14 -0.04 1.21 1.44 2wc2A12 ILE 143 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 2wc2A12 ILE 143 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 2wc2A12 ALA 144 H -0.01 0.17 -0.29 -0.55 8.40 7.73 2wc2A12 ALA 144 HA -0.02 0.05 0.36 -0.75 4.34 3.98 2wc2A12 ALA 144 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2wc2A12 GLN 145 H -0.01 0.38 -0.42 -0.55 8.47 7.88 2wc2A12 GLN 145 HA -0.01 0.03 0.37 -0.75 4.36 4.00 2wc2A12 GLN 145 HB2 -0.01 0.12 0.20 -0.04 2.15 2.42 2wc2A12 GLN 145 HB3 -0.01 0.17 0.18 -0.04 2.02 2.31 2wc2A12 GLN 145 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 2wc2A12 GLN 145 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.38 2wc2A12 GLN 145 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2wc2A12 GLN 145 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2wc2A12 THR 146 H -0.02 0.41 -0.27 -0.55 8.28 7.85 2wc2A12 THR 146 HA -0.02 0.13 0.51 -0.75 4.39 4.25 2wc2A12 THR 146 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 2wc2A12 THR 146 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 2wc2A12 LEU 147 H -0.02 0.32 -0.67 -0.55 8.37 7.45 2wc2A12 LEU 147 HA -0.04 0.09 0.43 -0.75 4.35 4.07 2wc2A12 LEU 147 HB2 -0.03 0.14 0.12 -0.04 1.64 1.84 2wc2A12 LEU 147 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.59 2wc2A12 LEU 147 HG -0.02 0.39 0.08 -0.04 1.64 2.04 2wc2A12 LEU 147 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.69 2wc2A12 LEU 147 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 2wc2A12 LEU 148 H -0.02 0.28 -0.24 -0.55 8.37 7.84 2wc2A12 LEU 148 HA -0.02 0.13 0.53 -0.75 4.35 4.24 2wc2A12 LEU 148 HB2 -0.02 0.13 0.00 -0.04 1.64 1.72 2wc2A12 LEU 148 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 2wc2A12 LEU 148 HG -0.02 0.28 0.17 -0.04 1.64 2.04 2wc2A12 LEU 148 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2wc2A12 LEU 148 HD23 -0.01 -0.08 -0.07 -0.04 0.89 0.68 2wc2A12 ASN 149 H -0.03 0.13 -0.54 -0.55 8.53 7.55 2wc2A12 ASN 149 HA -0.03 0.10 0.50 -0.75 4.76 4.58 2wc2A12 ASN 149 HB2 -0.03 0.07 0.20 -0.04 2.88 3.08 2wc2A12 ASN 149 HB3 -0.04 -0.02 -0.04 -0.04 2.79 2.65 2wc2A12 ASN 149 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.94 2wc2A12 ASN 149 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.66 2wc2A12 LEU 150 H -0.05 0.25 -0.57 -0.55 8.37 7.46 2wc2A12 LEU 150 HA -0.08 -0.00 0.43 -0.75 4.35 3.95 2wc2A12 LEU 150 HB2 -0.06 0.35 0.14 -0.04 1.64 2.03 2wc2A12 LEU 150 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.48 2wc2A12 LEU 150 HG -0.10 0.00 -0.04 -0.04 1.64 1.46 2wc2A12 LEU 150 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2wc2A12 LEU 150 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.63 2wc2A12 ALA 151 H -0.04 0.31 -0.84 -0.55 8.40 7.29 2wc2A12 ALA 151 HA -0.03 0.10 0.43 -0.75 4.34 4.09 2wc2A12 ALA 151 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 2wc2A12 LYS 152 H -0.03 0.15 -0.63 -0.55 8.42 7.35 2wc2A12 LYS 152 HA -0.02 0.11 0.63 -0.75 4.32 4.29 2wc2A12 LYS 152 HB2 -0.03 0.15 0.11 -0.04 1.87 2.06 2wc2A12 LYS 152 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 2wc2A12 LYS 152 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.34 2wc2A12 LYS 152 HG3 -0.02 0.18 0.01 -0.04 1.46 1.59 2wc2A12 LYS 152 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2wc2A12 LYS 152 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2wc2A12 LYS 152 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 2wc2A12 LYS 152 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.82 2wc2A12 GLN 153 H -0.04 0.19 -0.28 -0.55 8.47 7.79 2wc2A12 GLN 153 HA -0.03 0.21 0.83 -0.75 4.36 4.62 2wc2A12 GLN 153 HB2 -0.07 -0.17 0.05 -0.04 2.15 1.92 2wc2A12 GLN 153 HB3 -0.05 0.00 0.13 -0.04 2.02 2.05 2wc2A12 GLN 153 HG2 -0.05 0.03 -0.10 -0.04 2.40 2.24 2wc2A12 GLN 153 HG3 -0.07 0.05 0.14 -0.04 2.39 2.47 2wc2A12 GLN 153 HE21 -0.15 -0.02 -0.06 -0.04 6.97 6.70 2wc2A12 GLN 153 HE22 -0.26 -0.04 -0.08 -0.04 7.69 7.27 2wc2A12 PRO 154 HA -0.03 0.12 0.35 -0.51 4.44 4.37 2wc2A12 PRO 154 HB2 -0.03 -0.00 -0.01 -0.04 2.28 2.20 2wc2A12 PRO 154 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 2wc2A12 PRO 154 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 2wc2A12 PRO 154 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 2wc2A12 PRO 154 HD2 -0.04 0.07 0.25 -0.04 3.68 3.92 2wc2A12 PRO 154 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2wc2A12 ASP 155 H -0.05 -0.03 -0.89 -0.55 8.40 6.88 2wc2A12 ASP 155 HA -0.05 0.03 0.40 -0.75 4.63 4.25 2wc2A12 ASP 155 HB2 -0.08 0.06 0.02 -0.04 2.71 2.67 2wc2A12 ASP 155 HB3 -0.07 -0.07 0.05 -0.04 2.70 2.57 2wc2A12 ALA 156 H -0.04 0.45 -0.11 -0.55 8.40 8.16 2wc2A12 ALA 156 HA -0.04 0.22 0.48 -0.75 4.34 4.25 2wc2A12 ALA 156 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2wc2A12 MET 157 H -0.03 0.92 0.36 -0.55 8.47 9.17 2wc2A12 MET 157 HA -0.02 0.15 0.75 -0.75 4.52 4.65 2wc2A12 MET 157 HB2 -0.04 0.13 0.10 -0.04 2.15 2.29 2wc2A12 MET 157 HB3 -0.04 -0.19 0.12 -0.04 2.03 1.87 2wc2A12 MET 157 HG2 -0.02 0.10 0.05 -0.04 2.63 2.72 2wc2A12 MET 157 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.49 2wc2A12 MET 157 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 2wc2A12 THR 158 H 0.00 0.24 0.14 -0.55 8.28 8.12 2wc2A12 THR 158 HA 0.04 0.12 0.73 -0.75 4.39 4.52 2wc2A12 THR 158 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2wc2A12 THR 158 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2wc2A12 HIS 159 H 0.07 0.61 0.50 -0.55 8.41 9.04 2wc2A12 HIS 159 HA -0.02 0.10 0.52 -0.75 4.63 4.47 2wc2A12 HIS 159 HB2 -0.05 -0.00 0.11 -0.04 3.26 3.28 2wc2A12 HIS 159 HB3 -0.04 0.08 -0.29 -0.04 3.20 2.90 2wc2A12 HIS 159 HD2 -0.01 0.02 -0.21 -0.04 6.97 6.72 2wc2A12 HIS 159 HE1 -0.01 0.02 -0.15 -0.04 7.75 7.57 2wc2A12 PRO 160 HA -0.14 0.09 0.37 -0.51 4.44 4.25 2wc2A12 PRO 160 HB2 -0.10 0.04 0.27 -0.04 2.28 2.44 2wc2A12 PRO 160 HB3 -0.07 0.02 0.14 -0.04 2.02 2.07 2wc2A12 PRO 160 HG2 -0.10 0.03 0.08 -0.04 2.03 2.00 2wc2A12 PRO 160 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 2wc2A12 PRO 160 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 2wc2A12 PRO 160 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 2wc2A12 ASP 161 H -0.37 0.74 0.39 -0.55 8.40 8.62 2wc2A12 ASP 161 HA -0.07 0.02 0.34 -0.75 4.63 4.16 2wc2A12 ASP 161 HB2 -0.05 0.09 0.28 -0.04 2.71 2.99 2wc2A12 ASP 161 HB3 -0.45 -0.08 -0.33 -0.04 2.70 1.80 2wc2A12 GLY 162 H -0.15 0.32 0.24 -0.55 8.43 8.29 2wc2A12 GLY 162 HA2 0.17 -0.03 0.24 -0.51 4.01 3.88 2wc2A12 GLY 162 HA3 0.11 0.24 0.54 -0.51 4.01 4.38 2wc2A12 MET 163 H 0.05 0.40 0.06 -0.55 8.47 8.44 2wc2A12 MET 163 HA 0.06 0.35 0.65 -0.75 4.52 4.83 2wc2A12 MET 163 HB2 0.00 0.04 -0.13 -0.04 2.15 2.02 2wc2A12 MET 163 HB3 0.02 -0.06 -0.24 -0.04 2.03 1.71 2wc2A12 MET 163 HG2 0.02 -0.02 -0.22 -0.04 2.63 2.37 2wc2A12 MET 163 HG3 0.02 0.06 0.06 -0.04 2.56 2.67 2wc2A12 MET 163 HE3 -0.00 0.02 0.04 -0.04 2.10 2.11 2wc2A12 GLN 164 H -0.02 0.52 0.12 -0.55 8.47 8.54 2wc2A12 GLN 164 HA -0.06 0.46 0.74 -0.75 4.36 4.75 2wc2A12 GLN 164 HB2 -0.09 -0.16 -0.15 -0.04 2.15 1.70 2wc2A12 GLN 164 HB3 -0.11 -0.05 -0.76 -0.04 2.02 1.06 2wc2A12 GLN 164 HG2 -0.11 -0.03 -0.14 -0.04 2.40 2.08 2wc2A12 GLN 164 HG3 -0.13 0.10 -0.05 -0.04 2.39 2.27 2wc2A12 GLN 164 HE21 -0.34 0.08 -0.08 -0.04 6.97 6.59 2wc2A12 GLN 164 HE22 -0.52 -0.02 -0.04 -0.04 7.69 7.07 2wc2A12 ILE 165 H -0.07 0.13 0.01 -0.55 8.25 7.78 2wc2A12 ILE 165 HA -0.06 0.12 0.40 -0.75 4.18 3.89 2wc2A12 ILE 165 HB -0.07 -0.07 -0.08 -0.04 1.89 1.63 2wc2A12 ILE 165 HG12 -0.06 0.08 -0.27 -0.04 1.49 1.20 2wc2A12 ILE 165 HG13 -0.05 -0.13 -0.87 -0.04 1.21 0.11 2wc2A12 ILE 165 HG23 -0.07 0.06 -0.14 -0.04 0.93 0.74 2wc2A12 ILE 165 HD13 -0.06 0.04 0.06 -0.04 0.88 0.88 2wc2A12 LYS 166 H -0.05 0.23 0.15 -0.55 8.42 8.19 2wc2A12 LYS 166 HA -0.05 0.19 1.16 -0.75 4.32 4.88 2wc2A12 LYS 166 HB2 -0.03 -0.02 -0.17 -0.04 1.87 1.61 2wc2A12 LYS 166 HB3 -0.03 -0.12 -0.58 -0.04 1.79 1.01 2wc2A12 LYS 166 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 2wc2A12 LYS 166 HG3 -0.05 -0.01 0.17 -0.04 1.46 1.53 2wc2A12 LYS 166 HD2 -0.04 0.02 0.06 -0.04 1.69 1.70 2wc2A12 LYS 166 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 2wc2A12 LYS 166 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 2wc2A12 LYS 166 HE3 -0.04 0.04 0.04 -0.04 2.99 2.99 2wc2A12 ILE 167 H -0.04 0.38 0.28 -0.55 8.25 8.31 2wc2A12 ILE 167 HA -0.04 0.14 0.97 -0.75 4.18 4.50 2wc2A12 ILE 167 HB -0.04 -0.03 -0.02 -0.04 1.89 1.77 2wc2A12 ILE 167 HG12 -0.06 0.04 -0.09 -0.04 1.49 1.34 2wc2A12 ILE 167 HG13 -0.06 0.01 -0.46 -0.04 1.21 0.66 2wc2A12 ILE 167 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.83 2wc2A12 ILE 167 HD13 -0.04 -0.01 0.10 -0.04 0.88 0.89 2wc2A12 THR 168 H -0.02 0.18 0.08 -0.55 8.28 7.98 2wc2A12 THR 168 HA -0.02 0.16 0.57 -0.75 4.39 4.36 2wc2A12 THR 168 HB -0.01 -0.24 0.12 -0.04 4.32 4.15 2wc2A12 THR 168 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 2wc2A12 ARG 169 H -0.01 0.21 0.22 -0.55 8.46 8.33 2wc2A12 ARG 169 HA -0.01 0.15 0.45 -0.75 4.34 4.18 2wc2A12 ARG 169 HB2 -0.00 -0.13 -0.01 -0.04 1.90 1.71 2wc2A12 ARG 169 HB3 -0.01 0.11 0.04 -0.04 1.80 1.90 2wc2A12 ARG 169 HG2 -0.01 -0.12 0.12 -0.04 1.67 1.63 2wc2A12 ARG 169 HG3 -0.01 0.09 0.04 -0.04 1.67 1.75 2wc2A12 ARG 169 HD2 -0.01 0.03 0.04 -0.04 3.22 3.25 2wc2A12 ARG 169 HD3 -0.01 -0.01 0.15 -0.04 3.22 3.31 2wc2A12 GLN 170 H -0.01 0.11 -0.24 -0.55 8.47 7.79 2wc2A12 GLN 170 HA -0.00 0.03 0.55 -0.75 4.36 4.18 2wc2A12 GLN 170 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 2wc2A12 GLN 170 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.05 2wc2A12 GLN 170 HG2 -0.00 0.09 0.02 -0.04 2.40 2.47 2wc2A12 GLN 170 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 2wc2A12 GLN 170 HE21 -0.00 0.05 0.01 -0.04 6.97 6.99 2wc2A12 GLN 170 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 2wc2A12 GLU 171 H -0.00 0.53 -0.31 -0.55 8.60 8.27 2wc2A12 GLU 171 HA 0.02 0.12 0.23 -0.75 4.29 3.91 2wc2A12 GLU 171 HB2 -0.00 0.12 0.08 -0.04 2.09 2.25 2wc2A12 GLU 171 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 2wc2A12 GLU 171 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.25 2wc2A12 GLU 171 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.29 2wc2A12 ILE 172 H 0.00 -0.07 -0.46 -0.55 8.25 7.17 2wc2A12 ILE 172 HA 0.01 0.01 0.19 -0.75 4.18 3.64 2wc2A12 ILE 172 HB -0.00 0.14 0.03 -0.04 1.89 2.01 2wc2A12 ILE 172 HG12 -0.01 0.04 0.12 -0.04 1.49 1.60 2wc2A12 ILE 172 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 2wc2A12 ILE 172 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 2wc2A12 ILE 172 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2wc2A12 GLY 173 H 0.00 0.24 -0.40 -0.55 8.43 7.73 2wc2A12 GLY 173 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 2wc2A12 GLY 173 HA3 0.01 0.67 0.50 -0.51 4.01 4.68 2wc2A12 GLN 174 H 0.01 0.33 -0.28 -0.55 8.47 7.98 2wc2A12 GLN 174 HA -0.00 0.03 0.29 -0.75 4.36 3.93 2wc2A12 GLN 174 HB2 0.00 0.20 0.16 -0.04 2.15 2.47 2wc2A12 GLN 174 HB3 -0.03 0.09 0.07 -0.04 2.02 2.10 2wc2A12 GLN 174 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 2wc2A12 GLN 174 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.35 2wc2A12 GLN 174 HE21 -0.00 0.44 0.14 -0.04 6.97 7.50 2wc2A12 GLN 174 HE22 -0.02 -0.08 -0.02 -0.04 7.69 7.52 2wc2A12 ILE 175 H 0.02 0.23 -0.09 -0.55 8.25 7.86 2wc2A12 ILE 175 HA 0.03 0.20 0.55 -0.75 4.18 4.20 2wc2A12 ILE 175 HB 0.02 -0.10 -0.08 -0.04 1.89 1.69 2wc2A12 ILE 175 HG12 0.14 0.08 -0.14 -0.04 1.49 1.53 2wc2A12 ILE 175 HG13 0.07 0.21 -0.17 -0.04 1.21 1.28 2wc2A12 ILE 175 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 2wc2A12 ILE 175 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.65 2wc2A12 VAL 176 H 0.01 0.37 -0.09 -0.55 8.24 7.98 2wc2A12 VAL 176 HA 0.02 0.18 0.66 -0.75 4.13 4.23 2wc2A12 VAL 176 HB 0.01 0.17 0.14 -0.04 2.12 2.40 2wc2A12 VAL 176 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 2wc2A12 VAL 176 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.78 2wc2A12 GLY 177 H 0.02 0.40 -0.04 -0.55 8.43 8.25 2wc2A12 GLY 177 HA2 0.03 0.31 0.93 -0.51 4.01 4.77 2wc2A12 GLY 177 HA3 0.02 0.03 0.31 -0.51 4.01 3.85 2wc2A12 CYS 178 H 0.01 0.08 0.02 -0.55 8.50 8.07 2wc2A12 CYS 178 HA 0.01 0.23 1.00 -0.75 4.58 5.06 2wc2A12 CYS 178 HB2 0.01 -0.05 0.07 -0.04 2.97 2.96 2wc2A12 CYS 178 HB3 0.01 -0.15 0.14 -0.04 2.97 2.93 2wc2A12 SER 179 H 0.01 0.14 0.21 -0.55 8.46 8.26 2wc2A12 SER 179 HA 0.00 0.17 0.45 -0.75 4.49 4.36 2wc2A12 SER 179 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2wc2A12 SER 179 HB3 0.00 0.16 0.12 -0.04 3.93 4.17 2wc2A12 ARG 180 H 0.00 0.25 0.07 -0.55 8.46 8.23 2wc2A12 ARG 180 HA -0.00 0.11 0.30 -0.75 4.34 4.00 2wc2A12 ARG 180 HB2 -0.00 0.07 0.08 -0.04 1.90 2.00 2wc2A12 ARG 180 HB3 -0.00 -0.04 -0.20 -0.04 1.80 1.52 2wc2A12 ARG 180 HG2 -0.00 0.02 -0.06 -0.04 1.67 1.58 2wc2A12 ARG 180 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 2wc2A12 ARG 180 HD2 -0.00 -0.03 -0.27 -0.04 3.22 2.88 2wc2A12 ARG 180 HD3 -0.00 0.03 -0.12 -0.04 3.22 3.08 2wc2A12 GLU 181 H 0.00 0.05 -1.70 -0.55 8.60 6.41 2wc2A12 GLU 181 HA 0.00 0.29 0.72 -0.75 4.29 4.54 2wc2A12 GLU 181 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 2wc2A12 GLU 181 HB3 0.00 0.12 -0.05 -0.04 1.99 2.02 2wc2A12 GLU 181 HG2 0.00 0.09 -0.02 -0.04 2.34 2.38 2wc2A12 GLU 181 HG3 0.00 0.07 -0.02 -0.04 2.34 2.35 2wc2A12 THR 182 H 0.00 0.15 0.07 -0.55 8.28 7.95 2wc2A12 THR 182 HA 0.00 0.18 0.57 -0.75 4.39 4.39 2wc2A12 THR 182 HB 0.01 0.03 0.01 -0.04 4.32 4.32 2wc2A12 THR 182 HG23 0.01 0.04 0.04 -0.04 1.22 1.26 2wc2A12 VAL 183 H 0.00 0.31 -0.00 -0.55 8.24 8.00 2wc2A12 VAL 183 HA 0.00 0.06 0.44 -0.75 4.13 3.88 2wc2A12 VAL 183 HB 0.00 0.34 0.05 -0.04 2.12 2.47 2wc2A12 VAL 183 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.67 2wc2A12 VAL 183 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 2wc2A12 GLY 184 H -0.00 -0.15 -1.51 -0.55 8.43 6.23 2wc2A12 GLY 184 HA2 -0.00 0.44 0.26 -0.51 4.01 4.19 2wc2A12 GLY 184 HA3 -0.00 -0.01 0.54 -0.51 4.01 4.03 2wc2A12 ARG 185 H -0.00 0.46 -0.53 -0.55 8.46 7.84 2wc2A12 ARG 185 HA -0.00 0.06 0.42 -0.75 4.34 4.06 2wc2A12 ARG 185 HB2 0.00 0.29 0.23 -0.04 1.90 2.38 2wc2A12 ARG 185 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 2wc2A12 ARG 185 HG2 0.00 -0.02 0.09 -0.04 1.67 1.70 2wc2A12 ARG 185 HG3 0.00 0.04 0.27 -0.04 1.67 1.94 2wc2A12 ARG 185 HD2 0.00 -0.04 0.07 -0.04 3.22 3.22 2wc2A12 ARG 185 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 2wc2A12 ILE 186 H -0.00 0.28 -0.52 -0.55 8.25 7.46 2wc2A12 ILE 186 HA -0.00 0.09 0.20 -0.75 4.18 3.71 2wc2A12 ILE 186 HB -0.00 0.04 0.13 -0.04 1.89 2.02 2wc2A12 ILE 186 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2wc2A12 ILE 186 HG13 0.00 0.03 -0.03 -0.04 1.21 1.18 2wc2A12 ILE 186 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.64 2wc2A12 ILE 186 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2wc2A12 LEU 187 H -0.01 0.56 -0.13 -0.55 8.37 8.24 2wc2A12 LEU 187 HA -0.01 0.02 0.31 -0.75 4.35 3.91 2wc2A12 LEU 187 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 2wc2A12 LEU 187 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2wc2A12 LEU 187 HG -0.01 0.18 0.03 -0.04 1.64 1.80 2wc2A12 LEU 187 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2wc2A12 LEU 187 HD23 -0.01 -0.06 -0.21 -0.04 0.89 0.57 2wc2A12 LYS 188 H -0.01 0.14 -1.08 -0.55 8.42 6.92 2wc2A12 LYS 188 HA -0.01 0.07 0.59 -0.75 4.32 4.21 2wc2A12 LYS 188 HB2 -0.00 0.31 0.15 -0.04 1.87 2.28 2wc2A12 LYS 188 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 2wc2A12 LYS 188 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.43 2wc2A12 LYS 188 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2wc2A12 LYS 188 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 2wc2A12 LYS 188 HD3 -0.00 0.02 -0.18 -0.04 1.68 1.47 2wc2A12 LYS 188 HE2 -0.01 -0.05 0.11 -0.04 2.99 3.00 2wc2A12 LYS 188 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2wc2A12 MET 189 H -0.00 0.29 -0.06 -0.55 8.47 8.15 2wc2A12 MET 189 HA 0.00 0.10 0.42 -0.75 4.52 4.29 2wc2A12 MET 189 HB2 0.01 -0.07 -0.05 -0.04 2.15 1.99 2wc2A12 MET 189 HB3 0.00 0.06 0.04 -0.04 2.03 2.10 2wc2A12 MET 189 HG2 -0.00 0.24 0.23 -0.04 2.63 3.06 2wc2A12 MET 189 HG3 0.00 -0.09 -0.21 -0.04 2.56 2.22 2wc2A12 MET 189 HE3 0.00 0.07 -0.17 -0.04 2.10 1.95 2wc2A12 LEU 190 H -0.01 0.34 -0.52 -0.55 8.37 7.64 2wc2A12 LEU 190 HA -0.01 -0.08 0.34 -0.75 4.35 3.85 2wc2A12 LEU 190 HB2 -0.02 0.24 0.03 -0.04 1.64 1.86 2wc2A12 LEU 190 HB3 -0.03 -0.12 -0.09 -0.04 1.64 1.36 2wc2A12 LEU 190 HG -0.01 0.17 0.06 -0.04 1.64 1.81 2wc2A12 LEU 190 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.72 2wc2A12 LEU 190 HD23 -0.01 -0.06 -0.24 -0.04 0.89 0.54 2wc2A12 GLU 191 H -0.01 0.41 -0.17 -0.55 8.60 8.28 2wc2A12 GLU 191 HA -0.02 0.07 0.53 -0.75 4.29 4.11 2wc2A12 GLU 191 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.18 2wc2A12 GLU 191 HB3 -0.02 0.10 0.06 -0.04 1.99 2.10 2wc2A12 GLU 191 HG2 -0.04 0.00 0.20 -0.04 2.34 2.46 2wc2A12 GLU 191 HG3 -0.05 -0.01 0.16 -0.04 2.34 2.40 2wc2A12 ASP 192 H 0.00 0.15 -0.81 -0.55 8.40 7.20 2wc2A12 ASP 192 HA 0.01 0.19 0.69 -0.75 4.63 4.76 2wc2A12 ASP 192 HB2 0.01 -0.04 0.14 -0.04 2.71 2.77 2wc2A12 ASP 192 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 2wc2A12 GLN 193 H 0.02 0.18 -0.62 -0.55 8.47 7.51 2wc2A12 GLN 193 HA 0.06 0.37 0.39 -0.75 4.36 4.41 2wc2A12 GLN 193 HB2 0.08 0.14 -0.01 -0.04 2.15 2.31 2wc2A12 GLN 193 HB3 0.17 -0.03 0.29 -0.04 2.02 2.41 2wc2A12 GLN 193 HG2 0.31 -0.04 0.11 -0.04 2.40 2.74 2wc2A12 GLN 193 HG3 0.09 -0.04 0.04 -0.04 2.39 2.43 2wc2A12 GLN 193 HE21 0.03 0.07 -0.37 -0.04 6.97 6.66 2wc2A12 GLN 193 HE22 0.03 -0.06 -0.04 -0.04 7.69 7.58 2wc2A12 ASN 194 H 0.02 0.37 -0.34 -0.55 8.53 8.03 2wc2A12 ASN 194 HA 0.02 0.19 0.49 -0.75 4.76 4.70 2wc2A12 ASN 194 HB2 0.01 0.00 0.02 -0.04 2.88 2.88 2wc2A12 ASN 194 HB3 0.01 -0.08 -0.01 -0.04 2.79 2.67 2wc2A12 ASN 194 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2wc2A12 ASN 194 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 2wc2A12 LEU 195 H 0.02 -0.12 -0.48 -0.55 8.37 7.24 2wc2A12 LEU 195 HA 0.02 0.19 0.63 -0.75 4.35 4.44 2wc2A12 LEU 195 HB2 0.01 -0.00 -0.40 -0.04 1.64 1.20 2wc2A12 LEU 195 HB3 0.00 -0.06 -0.22 -0.04 1.64 1.33 2wc2A12 LEU 195 HG 0.01 0.07 0.08 -0.04 1.64 1.76 2wc2A12 LEU 195 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2wc2A12 LEU 195 HD23 -0.00 -0.04 -0.10 -0.04 0.89 0.71 2wc2A12 ILE 196 H 0.02 -0.07 -0.03 -0.55 8.25 7.63 2wc2A12 ILE 196 HA 0.02 0.11 0.47 -0.75 4.18 4.02 2wc2A12 ILE 196 HB -0.10 -0.14 0.07 -0.04 1.89 1.68 2wc2A12 ILE 196 HG12 -0.02 -0.08 -0.64 -0.04 1.49 0.71 2wc2A12 ILE 196 HG13 -0.04 -0.06 -0.14 -0.04 1.21 0.93 2wc2A12 ILE 196 HG23 -0.03 0.08 0.14 -0.04 0.93 1.08 2wc2A12 ILE 196 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.64 2wc2A12 SER 197 H -0.13 0.06 -0.08 -0.55 8.46 7.76 2wc2A12 SER 197 HA -0.04 0.25 0.41 -0.75 4.49 4.36 2wc2A12 SER 197 HB2 0.05 0.14 0.26 -0.04 3.95 4.36 2wc2A12 SER 197 HB3 -1.01 0.05 0.10 -0.04 3.93 3.03 2wc2A12 ALA 198 H -0.04 0.34 -0.34 -0.55 8.40 7.81 2wc2A12 ALA 198 HA -0.05 0.16 0.79 -0.75 4.34 4.49 2wc2A12 ALA 198 HB3 -0.03 -0.01 -0.21 -0.04 1.41 1.12 2wc2A12 HIS 199 H 0.03 0.82 0.15 -0.55 8.41 8.87 2wc2A12 HIS 199 HA -0.04 0.16 0.58 -0.75 4.63 4.58 2wc2A12 HIS 199 HB2 -0.10 0.07 0.06 -0.04 3.26 3.25 2wc2A12 HIS 199 HB3 -0.11 -0.06 0.26 -0.04 3.20 3.26 2wc2A12 HIS 199 HD2 -0.04 -0.07 -0.07 -0.04 6.97 6.75 2wc2A12 HIS 199 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2wc2A12 GLY 200 H -0.06 0.51 -0.01 -0.55 8.43 8.33 2wc2A12 GLY 200 HA2 0.02 0.12 0.54 -0.51 4.01 4.19 2wc2A12 GLY 200 HA3 -0.03 0.06 0.37 -0.51 4.01 3.90 2wc2A12 LYS 201 H 0.01 0.20 -0.40 -0.55 8.42 7.68 2wc2A12 LYS 201 HA -0.02 0.10 0.30 -0.75 4.32 3.95 2wc2A12 LYS 201 HB2 -0.02 -0.09 -0.09 -0.04 1.87 1.63 2wc2A12 LYS 201 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.85 2wc2A12 LYS 201 HG2 -0.00 -0.06 -0.25 -0.04 1.46 1.11 2wc2A12 LYS 201 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.26 2wc2A12 LYS 201 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 2wc2A12 LYS 201 HD3 -0.01 0.06 -0.15 -0.04 1.68 1.54 2wc2A12 LYS 201 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2wc2A12 LYS 201 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 2wc2A12 THR 202 H -0.00 0.10 0.03 -0.55 8.28 7.86 2wc2A12 THR 202 HA -0.05 0.05 0.51 -0.75 4.39 4.14 2wc2A12 THR 202 HB -0.10 0.03 0.05 -0.04 4.32 4.26 2wc2A12 THR 202 HG23 -0.09 0.00 -0.07 -0.04 1.22 1.02 2wc2A12 ILE 203 H -0.06 0.60 0.17 -0.55 8.25 8.41 2wc2A12 ILE 203 HA -0.07 0.04 0.69 -0.75 4.18 4.09 2wc2A12 ILE 203 HB -0.05 0.17 0.22 -0.04 1.89 2.19 2wc2A12 ILE 203 HG12 -0.05 -0.09 -0.17 -0.04 1.49 1.15 2wc2A12 ILE 203 HG13 -0.04 0.00 -0.25 -0.04 1.21 0.88 2wc2A12 ILE 203 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2wc2A12 ILE 203 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.77 2wc2A12 VAL 204 H -0.14 0.79 0.24 -0.55 8.24 8.58 2wc2A12 VAL 204 HA -0.10 0.24 0.70 -0.75 4.13 4.22 2wc2A12 VAL 204 HB -0.15 -0.05 -0.15 -0.04 2.12 1.74 2wc2A12 VAL 204 HG13 -0.38 -0.01 -0.06 -0.04 0.97 0.49 2wc2A12 VAL 204 HG23 0.03 0.01 -0.42 -0.04 0.95 0.53 2wc2A12 VAL 205 H -0.08 0.40 0.01 -0.55 8.24 8.02 2wc2A12 VAL 205 HA -0.08 0.05 0.74 -0.75 4.13 4.09 2wc2A12 VAL 205 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 2wc2A12 VAL 205 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.80 2wc2A12 VAL 205 HG23 -0.03 0.03 0.14 -0.04 0.95 1.05 2wc2A12 TYR 206 H -0.15 0.26 -0.07 -0.55 8.29 7.78 2wc2A12 TYR 206 HA 0.03 0.11 0.48 -0.75 4.56 4.43 2wc2A12 TYR 206 HB2 0.01 -0.13 0.10 -0.04 3.06 3.00 2wc2A12 TYR 206 HB3 0.01 0.07 -0.03 -0.04 2.98 3.00 2wc2A12 TYR 206 HD2 0.03 0.11 -0.01 -0.04 7.15 7.24 2wc2A12 TYR 206 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 2wc2A12 GLY 207 H 0.14 -0.04 -0.10 -0.55 8.43 7.89 2wc2A12 GLY 207 HA2 0.06 0.10 0.39 -0.51 4.01 4.04 2wc2A12 GLY 207 HA3 0.05 0.10 0.24 -0.51 4.01 3.88 2wc2A12 THR 208 H 0.05 0.11 -0.02 -0.55 8.28 7.87 2wc2A12 THR 208 HA 0.02 0.11 0.45 -0.75 4.39 4.22 2wc2A12 THR 208 HB 0.04 -0.03 -0.02 -0.04 4.32 4.27 2wc2A12 THR 208 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2wc2A12 ARG 209 H 0.04 0.13 0.07 -0.55 8.46 8.15 2wc2A12 ARG 209 HA 0.01 0.26 0.63 -0.75 4.34 4.49 2wc2A12 ARG 209 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 2wc2A12 ARG 209 HB3 0.01 0.09 -0.14 -0.04 1.80 1.72 2wc2A12 ARG 209 HG2 0.04 -0.18 -0.01 -0.04 1.67 1.47 2wc2A12 ARG 209 HG3 0.02 0.56 0.16 -0.04 1.67 2.37 2wc2A12 ARG 209 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.17 2wc2A12 ARG 209 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.07