============================================================================= 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 -15.114 -27.194 1.091 -99.200 -91.000 TRP6 13 1.020 -13.744 -28.182 -0.547 -99.200 -91.000 PHE 14 1.000 -11.694 -18.086 5.353 -99.200 -91.000 HIS 17 0.900 -12.964 -25.079 8.632 -99.200 -91.000 HIS 19 0.900 -20.027 -15.598 14.591 -99.200 -91.000 HIS 21 0.900 -25.170 -11.277 12.444 -99.200 -91.000 TYR 23 0.840 -20.075 -6.679 14.719 -99.200 -91.000 HIS 31 0.900 -8.248 3.548 12.552 -99.200 -91.000 TYR 40 0.840 -12.428 -8.505 12.918 -99.200 -91.000 TYR 41 0.840 -14.035 -13.488 2.972 -99.200 -91.000 TYR 63 0.840 -14.587 4.435 0.622 -99.200 -91.000 PHE 69 1.000 -10.206 -12.397 2.149 -99.200 -91.000 PHE 76 1.000 -0.640 -12.761 4.040 -99.200 -91.000 TRP 85 1.040 -6.803 -2.930 5.593 -99.200 -91.000 TRP6 85 1.020 -5.412 -1.618 4.216 -99.200 -91.000 TYR 99 0.840 -3.179 -14.030 13.915 -99.200 -91.000 PHE 102 1.000 -7.289 -16.479 7.950 -99.200 -91.000 PHE 136 1.000 1.127 17.709 -7.319 -99.200 -91.000 HIS 159 0.900 -34.016 8.719 -7.053 -99.200 -91.000 HIS 199 0.900 -33.918 13.056 -2.145 -99.200 -91.000 TYR 206 0.840 -31.029 15.998 -10.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc2A13 VAL 1 HA -0.02 -0.04 0.15 -0.75 4.13 3.47 2wc2A13 VAL 1 HB -0.03 -0.04 -0.02 -0.04 2.12 1.99 2wc2A13 VAL 1 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.63 2wc2A13 VAL 1 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 2wc2A13 LEU 2 H -0.02 0.20 0.09 -0.55 8.37 8.10 2wc2A13 LEU 2 HA -0.03 0.13 0.64 -0.75 4.35 4.34 2wc2A13 LEU 2 HB2 -0.00 0.05 -0.21 -0.04 1.64 1.44 2wc2A13 LEU 2 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 2wc2A13 LEU 2 HG 0.01 -0.25 0.14 -0.04 1.64 1.51 2wc2A13 LEU 2 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 2wc2A13 LEU 2 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2wc2A13 GLY 3 H -0.01 0.09 0.11 -0.55 8.43 8.07 2wc2A13 GLY 3 HA2 -0.01 0.10 0.42 -0.51 4.01 4.01 2wc2A13 GLY 3 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 2wc2A13 LYS 4 H -0.03 0.02 0.06 -0.55 8.42 7.92 2wc2A13 LYS 4 HA -0.02 0.34 0.90 -0.75 4.32 4.78 2wc2A13 LYS 4 HB2 -0.03 -0.09 -0.01 -0.04 1.87 1.70 2wc2A13 LYS 4 HB3 -0.02 0.00 -0.10 -0.04 1.79 1.63 2wc2A13 LYS 4 HG2 -0.04 0.09 -0.09 -0.04 1.46 1.37 2wc2A13 LYS 4 HG3 -0.03 0.04 -0.02 -0.04 1.46 1.41 2wc2A13 LYS 4 HD2 -0.03 -0.21 -0.97 -0.04 1.69 0.43 2wc2A13 LYS 4 HD3 -0.04 -0.01 -0.30 -0.04 1.68 1.29 2wc2A13 LYS 4 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2wc2A13 LYS 4 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 2wc2A13 PRO 5 HA -0.02 0.03 0.39 -0.51 4.44 4.33 2wc2A13 PRO 5 HB2 -0.01 0.05 0.23 -0.04 2.28 2.51 2wc2A13 PRO 5 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2wc2A13 PRO 5 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 2wc2A13 PRO 5 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2wc2A13 PRO 5 HD2 -0.02 0.12 0.15 -0.04 3.68 3.89 2wc2A13 PRO 5 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 2wc2A13 GLN 6 H -0.02 0.54 0.01 -0.55 8.47 8.45 2wc2A13 GLN 6 HA -0.00 0.27 0.84 -0.75 4.36 4.71 2wc2A13 GLN 6 HB2 -0.01 -0.06 0.02 -0.04 2.15 2.06 2wc2A13 GLN 6 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2wc2A13 GLN 6 HG2 0.01 0.09 -0.06 -0.04 2.40 2.39 2wc2A13 GLN 6 HG3 -0.00 -0.04 -0.17 -0.04 2.39 2.14 2wc2A13 GLN 6 HE21 0.02 0.03 0.01 -0.04 6.97 7.00 2wc2A13 GLN 6 HE22 0.05 0.06 0.06 -0.04 7.69 7.82 2wc2A13 THR 7 H -0.03 0.04 0.12 -0.55 8.28 7.87 2wc2A13 THR 7 HA -0.05 -0.00 0.30 -0.75 4.39 3.89 2wc2A13 THR 7 HB -0.02 0.20 0.26 -0.04 4.32 4.73 2wc2A13 THR 7 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 2wc2A13 ASP 8 H -0.06 0.07 -0.11 -0.55 8.40 7.76 2wc2A13 ASP 8 HA -0.07 0.27 0.82 -0.75 4.63 4.90 2wc2A13 ASP 8 HB2 -0.01 0.24 -0.18 -0.04 2.71 2.72 2wc2A13 ASP 8 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 2wc2A13 PRO 9 HA -0.37 0.09 0.43 -0.51 4.44 4.08 2wc2A13 PRO 9 HB2 -1.06 0.08 0.01 -0.04 2.28 1.27 2wc2A13 PRO 9 HB3 -0.41 0.07 0.08 -0.04 2.02 1.72 2wc2A13 PRO 9 HG2 -0.35 0.05 0.02 -0.04 2.03 1.71 2wc2A13 PRO 9 HG3 -0.24 0.11 0.02 -0.04 2.03 1.88 2wc2A13 PRO 9 HD2 -0.13 0.18 0.13 -0.04 3.68 3.82 2wc2A13 PRO 9 HD3 -0.14 0.16 -0.14 -0.04 3.65 3.49 2wc2A13 THR 10 H -0.16 0.09 -0.49 -0.55 8.28 7.17 2wc2A13 THR 10 HA 0.12 0.20 0.33 -0.75 4.39 4.29 2wc2A13 THR 10 HB 0.09 0.02 -0.13 -0.04 4.32 4.27 2wc2A13 THR 10 HG23 0.23 0.02 -0.03 -0.04 1.22 1.40 2wc2A13 LEU 11 H -0.00 0.20 -0.20 -0.55 8.37 7.83 2wc2A13 LEU 11 HA 0.20 0.14 0.59 -0.75 4.35 4.52 2wc2A13 LEU 11 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 2wc2A13 LEU 11 HB3 0.10 0.06 -0.02 -0.04 1.64 1.74 2wc2A13 LEU 11 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 2wc2A13 LEU 11 HD13 0.15 0.03 -0.03 -0.04 0.93 1.05 2wc2A13 LEU 11 HD23 -0.33 -0.00 0.03 -0.04 0.89 0.54 2wc2A13 GLU 12 H -0.03 0.25 -0.34 -0.55 8.60 7.94 2wc2A13 GLU 12 HA 0.09 0.09 0.60 -0.75 4.29 4.31 2wc2A13 GLU 12 HB2 -0.19 0.12 0.08 -0.04 2.09 2.06 2wc2A13 GLU 12 HB3 -0.02 0.01 0.15 -0.04 1.99 2.08 2wc2A13 GLU 12 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2wc2A13 GLU 12 HG3 -0.10 0.04 0.03 -0.04 2.34 2.26 2wc2A13 TRP 13 H 0.23 0.04 -0.83 -0.55 7.97 6.86 2wc2A13 TRP 13 HA 0.09 0.18 0.77 -0.75 4.62 4.91 2wc2A13 TRP 13 HB2 0.12 0.07 0.17 -0.04 3.23 3.55 2wc2A13 TRP 13 HB3 0.14 -0.02 0.03 -0.04 3.23 3.34 2wc2A13 TRP 13 HD1 0.05 0.06 -0.03 -0.04 7.22 7.25 2wc2A13 TRP 13 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.15 2wc2A13 TRP 13 HE3 0.06 -0.03 -0.05 -0.04 7.59 7.52 2wc2A13 TRP 13 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 2wc2A13 TRP 13 HZ3 0.03 -0.01 -0.06 -0.04 7.13 7.05 2wc2A13 TRP 13 HH2 0.02 0.00 -0.03 -0.04 7.19 7.14 2wc2A13 PHE 14 H 0.45 -0.06 -0.56 -0.55 8.34 7.62 2wc2A13 PHE 14 HA 0.29 0.14 0.58 -0.75 4.62 4.87 2wc2A13 PHE 14 HB2 0.20 0.03 0.07 -0.04 3.15 3.40 2wc2A13 PHE 14 HB3 0.23 0.04 0.32 -0.04 3.06 3.61 2wc2A13 PHE 14 HD2 0.18 0.06 -0.30 -0.04 7.28 7.18 2wc2A13 PHE 14 HE2 0.40 -0.01 -0.10 -0.04 7.38 7.62 2wc2A13 PHE 14 HZ 0.67 -0.04 -0.11 -0.04 7.32 7.81 2wc2A13 LEU 15 H 0.36 0.21 -0.09 -0.55 8.37 8.30 2wc2A13 LEU 15 HA 0.32 0.03 0.36 -0.75 4.35 4.30 2wc2A13 LEU 15 HB2 0.13 -0.00 0.09 -0.04 1.64 1.81 2wc2A13 LEU 15 HB3 0.08 0.04 0.11 -0.04 1.64 1.83 2wc2A13 LEU 15 HG 0.26 0.34 0.08 -0.04 1.64 2.27 2wc2A13 LEU 15 HD13 -0.10 0.00 -0.02 -0.04 0.93 0.77 2wc2A13 LEU 15 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.91 2wc2A13 SER 16 H 0.19 0.04 -0.87 -0.55 8.46 7.28 2wc2A13 SER 16 HA 0.04 0.18 0.63 -0.75 4.49 4.59 2wc2A13 SER 16 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2wc2A13 SER 16 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 2wc2A13 HIS 17 H 0.12 0.05 -0.83 -0.55 8.41 7.21 2wc2A13 HIS 17 HA -0.00 0.22 0.90 -0.75 4.63 5.00 2wc2A13 HIS 17 HB2 -0.08 0.07 0.09 -0.04 3.26 3.30 2wc2A13 HIS 17 HB3 -0.11 -0.12 0.00 -0.04 3.20 2.93 2wc2A13 HIS 17 HD2 -0.02 -0.04 0.06 -0.04 6.97 6.93 2wc2A13 HIS 17 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 2wc2A13 CYS 18 H 0.06 0.01 -0.26 -0.55 8.50 7.76 2wc2A13 CYS 18 HA 0.04 0.14 0.67 -0.75 4.58 4.67 2wc2A13 CYS 18 HB2 0.09 -0.25 -0.33 -0.04 2.97 2.44 2wc2A13 CYS 18 HB3 -0.05 -0.01 -0.18 -0.04 2.97 2.69 2wc2A13 HIS 19 H 0.12 -0.01 -0.25 -0.55 8.41 7.73 2wc2A13 HIS 19 HA 0.02 0.23 0.76 -0.75 4.63 4.88 2wc2A13 HIS 19 HB2 0.02 -0.01 -0.08 -0.04 3.26 3.15 2wc2A13 HIS 19 HB3 0.03 0.22 0.31 -0.04 3.20 3.71 2wc2A13 HIS 19 HD2 0.06 -0.07 0.04 -0.04 6.97 6.96 2wc2A13 HIS 19 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.67 2wc2A13 ILE 20 H -0.02 0.20 0.00 -0.55 8.25 7.89 2wc2A13 ILE 20 HA -0.08 0.27 0.47 -0.75 4.18 4.08 2wc2A13 ILE 20 HB -0.06 0.13 0.05 -0.04 1.89 1.97 2wc2A13 ILE 20 HG12 -0.00 -0.22 0.01 -0.04 1.49 1.24 2wc2A13 ILE 20 HG13 -0.02 0.10 0.06 -0.04 1.21 1.31 2wc2A13 ILE 20 HG23 -0.10 -0.04 -0.23 -0.04 0.93 0.52 2wc2A13 ILE 20 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 2wc2A13 HIS 21 H -0.14 0.23 0.12 -0.55 8.41 8.08 2wc2A13 HIS 21 HA -0.20 -0.17 0.32 -0.75 4.63 3.83 2wc2A13 HIS 21 HB2 -0.22 0.28 0.38 -0.04 3.26 3.67 2wc2A13 HIS 21 HB3 -0.37 -0.02 0.24 -0.04 3.20 3.01 2wc2A13 HIS 21 HD2 -0.10 0.00 -0.04 -0.04 6.97 6.79 2wc2A13 HIS 21 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.58 2wc2A13 LYS 22 H -0.55 0.20 0.27 -0.55 8.42 7.79 2wc2A13 LYS 22 HA -0.95 0.17 0.64 -0.75 4.32 3.42 2wc2A13 LYS 22 HB2 -0.19 -0.42 -0.11 -0.04 1.87 1.11 2wc2A13 LYS 22 HB3 -0.21 0.27 -0.17 -0.04 1.79 1.64 2wc2A13 LYS 22 HG2 0.13 0.13 0.00 -0.04 1.46 1.68 2wc2A13 LYS 22 HG3 0.07 -0.09 -0.11 -0.04 1.46 1.29 2wc2A13 LYS 22 HD2 0.02 -0.09 -0.11 -0.04 1.69 1.48 2wc2A13 LYS 22 HD3 0.15 0.13 0.07 -0.04 1.68 1.98 2wc2A13 LYS 22 HE2 0.07 -0.02 -0.09 -0.04 2.99 2.91 2wc2A13 LYS 22 HE3 0.24 0.04 -0.14 -0.04 2.99 3.09 2wc2A13 TYR 23 H -0.14 0.07 0.17 -0.55 8.29 7.84 2wc2A13 TYR 23 HA -0.09 0.21 0.81 -0.75 4.56 4.74 2wc2A13 TYR 23 HB2 -0.04 0.03 -0.05 -0.04 3.06 2.96 2wc2A13 TYR 23 HB3 -0.02 0.06 0.09 -0.04 2.98 3.06 2wc2A13 TYR 23 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.03 2wc2A13 TYR 23 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 2wc2A13 PRO 24 HA 0.00 -0.00 0.44 -0.51 4.44 4.37 2wc2A13 PRO 24 HB2 0.01 0.16 -0.09 -0.04 2.28 2.32 2wc2A13 PRO 24 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 2wc2A13 PRO 24 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 2wc2A13 PRO 24 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 2wc2A13 PRO 24 HD2 0.17 0.11 0.23 -0.04 3.68 4.15 2wc2A13 PRO 24 HD3 0.05 0.16 0.14 -0.04 3.65 3.95 2wc2A13 SER 25 H -0.01 0.04 0.00 -0.55 8.46 7.95 2wc2A13 SER 25 HA -0.01 0.05 0.39 -0.75 4.49 4.17 2wc2A13 SER 25 HB2 -0.03 0.12 -0.25 -0.04 3.95 3.74 2wc2A13 SER 25 HB3 -0.04 -0.02 -0.91 -0.04 3.93 2.92 2wc2A13 LYS 26 H -0.03 0.23 0.10 -0.55 8.42 8.17 2wc2A13 LYS 26 HA -0.04 0.05 0.32 -0.75 4.32 3.90 2wc2A13 LYS 26 HB2 -0.02 0.04 0.27 -0.04 1.87 2.11 2wc2A13 LYS 26 HB3 -0.02 0.08 0.07 -0.04 1.79 1.87 2wc2A13 LYS 26 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.37 2wc2A13 LYS 26 HG3 -0.03 -0.03 0.10 -0.04 1.46 1.46 2wc2A13 LYS 26 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2wc2A13 LYS 26 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2wc2A13 LYS 26 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2wc2A13 LYS 26 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2wc2A13 SER 27 H -0.02 0.06 0.11 -0.55 8.46 8.06 2wc2A13 SER 27 HA -0.08 0.18 0.26 -0.75 4.49 4.09 2wc2A13 SER 27 HB2 -0.17 -0.09 0.08 -0.04 3.95 3.72 2wc2A13 SER 27 HB3 -0.10 0.09 0.01 -0.04 3.93 3.89 2wc2A13 THR 28 H -0.15 0.43 0.18 -0.55 8.28 8.20 2wc2A13 THR 28 HA -0.11 -0.09 0.14 -0.75 4.39 3.58 2wc2A13 THR 28 HB -0.07 0.21 0.12 -0.04 4.32 4.54 2wc2A13 THR 28 HG23 -0.03 0.03 -0.18 -0.04 1.22 0.99 2wc2A13 LEU 29 H -0.12 0.00 0.03 -0.55 8.37 7.73 2wc2A13 LEU 29 HA -0.21 0.25 0.66 -0.75 4.35 4.30 2wc2A13 LEU 29 HB2 -0.56 0.02 -0.06 -0.04 1.64 1.00 2wc2A13 LEU 29 HB3 -1.67 0.08 -0.07 -0.04 1.64 -0.05 2wc2A13 LEU 29 HG -0.84 0.01 -0.15 -0.04 1.64 0.62 2wc2A13 LEU 29 HD13 -0.15 0.02 -0.26 -0.04 0.93 0.50 2wc2A13 LEU 29 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.53 2wc2A13 ILE 30 H -0.04 -0.02 -0.05 -0.55 8.25 7.58 2wc2A13 ILE 30 HA 0.04 -0.04 0.58 -0.75 4.18 4.00 2wc2A13 ILE 30 HB 0.08 0.00 0.08 -0.04 1.89 2.01 2wc2A13 ILE 30 HG12 0.19 0.08 -0.08 -0.04 1.49 1.64 2wc2A13 ILE 30 HG13 -0.01 0.02 -0.94 -0.04 1.21 0.24 2wc2A13 ILE 30 HG23 0.06 0.05 0.10 -0.04 0.93 1.10 2wc2A13 ILE 30 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2wc2A13 HIS 31 H 0.08 0.11 0.19 -0.55 8.41 8.25 2wc2A13 HIS 31 HA 0.05 0.02 0.11 -0.75 4.63 4.05 2wc2A13 HIS 31 HB2 0.05 -0.14 0.58 -0.04 3.26 3.70 2wc2A13 HIS 31 HB3 0.00 0.06 0.05 -0.04 3.20 3.26 2wc2A13 HIS 31 HD2 0.00 -0.00 0.03 -0.04 6.97 6.96 2wc2A13 HIS 31 HE1 0.02 0.08 -0.32 -0.04 7.75 7.48 2wc2A13 GLN 32 H -0.02 -0.25 0.26 -0.55 8.47 7.90 2wc2A13 GLN 32 HA -0.16 0.36 1.05 -0.75 4.36 4.85 2wc2A13 GLN 32 HB2 0.01 -0.14 -0.22 -0.04 2.15 1.77 2wc2A13 GLN 32 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.97 2wc2A13 GLN 32 HG2 0.03 0.06 -0.13 -0.04 2.40 2.32 2wc2A13 GLN 32 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 2wc2A13 GLN 32 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2wc2A13 GLN 32 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 2wc2A13 GLY 33 H -0.03 -0.41 0.20 -0.55 8.43 7.65 2wc2A13 GLY 33 HA2 -0.02 0.36 0.96 -0.51 4.01 4.80 2wc2A13 GLY 33 HA3 -0.02 0.13 0.13 -0.51 4.01 3.74 2wc2A13 GLU 34 H 0.00 -0.30 0.12 -0.55 8.60 7.88 2wc2A13 GLU 34 HA 0.01 0.23 0.70 -0.75 4.29 4.48 2wc2A13 GLU 34 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 2wc2A13 GLU 34 HB3 0.03 0.16 0.04 -0.04 1.99 2.17 2wc2A13 GLU 34 HG2 0.02 0.18 -0.02 -0.04 2.34 2.47 2wc2A13 GLU 34 HG3 0.01 0.10 -0.15 -0.04 2.34 2.25 2wc2A13 LYS 35 H 0.01 0.30 0.11 -0.55 8.42 8.29 2wc2A13 LYS 35 HA 0.01 -0.15 0.24 -0.75 4.32 3.67 2wc2A13 LYS 35 HB2 0.02 0.04 0.14 -0.04 1.87 2.02 2wc2A13 LYS 35 HB3 0.01 0.01 -0.10 -0.04 1.79 1.68 2wc2A13 LYS 35 HG2 0.02 0.18 -0.44 -0.04 1.46 1.17 2wc2A13 LYS 35 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2wc2A13 LYS 35 HD2 0.02 0.07 0.01 -0.04 1.69 1.75 2wc2A13 LYS 35 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 2wc2A13 LYS 35 HE2 0.05 -0.11 -0.08 -0.04 2.99 2.81 2wc2A13 LYS 35 HE3 0.04 0.15 -0.01 -0.04 2.99 3.13 2wc2A13 ALA 36 H -0.01 -0.25 0.27 -0.55 8.40 7.85 2wc2A13 ALA 36 HA 0.00 0.15 0.57 -0.75 4.34 4.31 2wc2A13 ALA 36 HB3 -0.01 0.01 0.21 -0.04 1.41 1.58 2wc2A13 GLU 37 H -0.08 0.66 0.12 -0.55 8.60 8.75 2wc2A13 GLU 37 HA -0.90 0.20 0.70 -0.75 4.29 3.53 2wc2A13 GLU 37 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 2wc2A13 GLU 37 HB3 0.10 -0.05 0.10 -0.04 1.99 2.10 2wc2A13 GLU 37 HG2 0.08 0.06 -0.13 -0.04 2.34 2.30 2wc2A13 GLU 37 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.08 2wc2A13 THR 38 H -0.13 0.07 -0.04 -0.55 8.28 7.63 2wc2A13 THR 38 HA -0.19 0.09 1.08 -0.75 4.39 4.62 2wc2A13 THR 38 HB -0.50 0.08 -0.12 -0.04 4.32 3.74 2wc2A13 THR 38 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 2wc2A13 LEU 39 H -0.30 0.78 0.43 -0.55 8.37 8.74 2wc2A13 LEU 39 HA -0.08 0.18 1.02 -0.75 4.35 4.71 2wc2A13 LEU 39 HB2 -0.31 -0.00 -0.02 -0.04 1.64 1.27 2wc2A13 LEU 39 HB3 -0.48 -0.05 0.03 -0.04 1.64 1.10 2wc2A13 LEU 39 HG -0.02 0.04 -0.67 -0.04 1.64 0.95 2wc2A13 LEU 39 HD13 -0.24 -0.00 -0.13 -0.04 0.93 0.52 2wc2A13 LEU 39 HD23 -0.42 -0.04 -0.13 -0.04 0.89 0.27 2wc2A13 TYR 40 H 0.27 0.66 0.20 -0.55 8.29 8.86 2wc2A13 TYR 40 HA 0.12 0.19 0.74 -0.75 4.56 4.86 2wc2A13 TYR 40 HB2 0.12 -0.11 -0.03 -0.04 3.06 3.00 2wc2A13 TYR 40 HB3 0.11 -0.01 -0.17 -0.04 2.98 2.88 2wc2A13 TYR 40 HD2 0.11 0.01 -0.21 -0.04 7.15 7.01 2wc2A13 TYR 40 HE2 0.07 0.08 -0.14 -0.04 6.85 6.83 2wc2A13 TYR 41 H 0.28 0.46 -0.24 -0.55 8.29 8.24 2wc2A13 TYR 41 HA 0.01 0.11 1.11 -0.75 4.56 5.04 2wc2A13 TYR 41 HB2 0.23 -0.03 -0.02 -0.04 3.06 3.19 2wc2A13 TYR 41 HB3 0.20 0.08 0.24 -0.04 2.98 3.47 2wc2A13 TYR 41 HD2 -0.18 0.13 -0.21 -0.04 7.15 6.84 2wc2A13 TYR 41 HE2 -0.37 -0.04 -0.22 -0.04 6.85 6.18 2wc2A13 ILE 42 H 0.20 0.19 -0.07 -0.55 8.25 8.03 2wc2A13 ILE 42 HA 0.01 0.00 0.43 -0.75 4.18 3.87 2wc2A13 ILE 42 HB 0.08 -0.07 -0.10 -0.04 1.89 1.76 2wc2A13 ILE 42 HG12 0.00 0.17 -0.44 -0.04 1.49 1.18 2wc2A13 ILE 42 HG13 -0.01 0.02 -0.23 -0.04 1.21 0.96 2wc2A13 ILE 42 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.92 2wc2A13 ILE 42 HD13 0.01 -0.06 -0.52 -0.04 0.88 0.27 2wc2A13 VAL 43 H -0.14 0.65 0.55 -0.55 8.24 8.75 2wc2A13 VAL 43 HA -0.23 0.16 0.91 -0.75 4.13 4.22 2wc2A13 VAL 43 HB -0.30 -0.03 0.09 -0.04 2.12 1.85 2wc2A13 VAL 43 HG13 -0.91 0.04 0.00 -0.04 0.97 0.07 2wc2A13 VAL 43 HG23 -0.15 0.06 -0.07 -0.04 0.95 0.74 2wc2A13 LYS 44 H -0.08 0.21 0.09 -0.55 8.42 8.08 2wc2A13 LYS 44 HA -0.04 0.04 0.50 -0.75 4.32 4.06 2wc2A13 LYS 44 HB2 -0.07 0.04 -0.14 -0.04 1.87 1.65 2wc2A13 LYS 44 HB3 -0.06 -0.02 -0.08 -0.04 1.79 1.59 2wc2A13 LYS 44 HG2 -0.05 0.16 0.07 -0.04 1.46 1.60 2wc2A13 LYS 44 HG3 -0.04 0.04 -0.03 -0.04 1.46 1.38 2wc2A13 LYS 44 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2wc2A13 LYS 44 HD3 -0.04 -0.20 0.14 -0.04 1.68 1.54 2wc2A13 LYS 44 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 2wc2A13 LYS 44 HE3 -0.03 0.00 0.03 -0.04 2.99 2.95 2wc2A13 GLY 45 H -0.04 0.17 0.10 -0.55 8.43 8.12 2wc2A13 GLY 45 HA2 -0.04 0.03 0.62 -0.51 4.01 4.11 2wc2A13 GLY 45 HA3 -0.04 0.13 0.27 -0.51 4.01 3.86 2wc2A13 SER 46 H -0.03 0.22 0.03 -0.55 8.46 8.13 2wc2A13 SER 46 HA 0.00 0.17 0.27 -0.75 4.49 4.17 2wc2A13 SER 46 HB2 0.00 0.17 -0.38 -0.04 3.95 3.70 2wc2A13 SER 46 HB3 -0.01 0.03 -0.42 -0.04 3.93 3.48 2wc2A13 VAL 47 H 0.01 0.20 0.13 -0.55 8.24 8.03 2wc2A13 VAL 47 HA -0.03 -0.27 1.24 -0.75 4.13 4.31 2wc2A13 VAL 47 HB -0.04 0.16 -0.06 -0.04 2.12 2.14 2wc2A13 VAL 47 HG13 -0.00 0.02 -0.23 -0.04 0.97 0.71 2wc2A13 VAL 47 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 2wc2A13 ALA 48 H -0.04 0.83 0.25 -0.55 8.40 8.90 2wc2A13 ALA 48 HA 0.20 0.09 0.86 -0.75 4.34 4.73 2wc2A13 ALA 48 HB3 0.05 0.04 -0.01 -0.04 1.41 1.46 2wc2A13 VAL 49 H -0.17 0.28 0.31 -0.55 8.24 8.11 2wc2A13 VAL 49 HA -0.32 0.12 0.45 -0.75 4.13 3.62 2wc2A13 VAL 49 HB -0.62 0.72 0.43 -0.04 2.12 2.61 2wc2A13 VAL 49 HG13 -1.96 -0.04 -0.05 -0.04 0.97 -1.12 2wc2A13 VAL 49 HG23 -0.61 0.05 0.17 -0.04 0.95 0.52 2wc2A13 LEU 50 H -0.19 0.04 -0.06 -0.55 8.37 7.61 2wc2A13 LEU 50 HA -0.14 0.04 0.95 -0.75 4.35 4.44 2wc2A13 LEU 50 HB2 -0.10 0.04 -1.06 -0.04 1.64 0.47 2wc2A13 LEU 50 HB3 -0.16 -0.00 -0.49 -0.04 1.64 0.95 2wc2A13 LEU 50 HG -0.52 0.05 -0.42 -0.04 1.64 0.71 2wc2A13 LEU 50 HD13 -0.32 0.04 -0.19 -0.04 0.93 0.42 2wc2A13 LEU 50 HD23 -0.42 0.00 -0.12 -0.04 0.89 0.31 2wc2A13 ILE 51 H 0.02 0.62 0.20 -0.55 8.25 8.54 2wc2A13 ILE 51 HA 0.22 0.15 0.89 -0.75 4.18 4.68 2wc2A13 ILE 51 HB 0.13 0.10 0.09 -0.04 1.89 2.17 2wc2A13 ILE 51 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 2wc2A13 ILE 51 HG13 0.02 -0.04 0.08 -0.04 1.21 1.23 2wc2A13 ILE 51 HG23 0.30 0.01 -0.21 -0.04 0.93 1.00 2wc2A13 ILE 51 HD13 0.05 0.00 -0.20 -0.04 0.88 0.69 2wc2A13 LYS 52 H 0.11 0.25 0.19 -0.55 8.42 8.42 2wc2A13 LYS 52 HA 0.07 0.35 0.92 -0.75 4.32 4.92 2wc2A13 LYS 52 HB2 0.01 0.05 0.01 -0.04 1.87 1.90 2wc2A13 LYS 52 HB3 0.00 -0.04 -0.08 -0.04 1.79 1.64 2wc2A13 LYS 52 HG2 -0.02 0.05 -0.28 -0.04 1.46 1.17 2wc2A13 LYS 52 HG3 -0.01 -0.07 -0.19 -0.04 1.46 1.14 2wc2A13 LYS 52 HD2 -0.20 -0.12 -0.22 -0.04 1.69 1.10 2wc2A13 LYS 52 HD3 -0.08 0.04 -0.13 -0.04 1.68 1.47 2wc2A13 LYS 52 HE2 -0.12 0.01 -0.10 -0.04 2.99 2.74 2wc2A13 LYS 52 HE3 -0.58 0.11 -0.05 -0.04 2.99 2.44 2wc2A13 ASP 53 H 0.03 0.19 0.14 -0.55 8.40 8.22 2wc2A13 ASP 53 HA 0.03 0.26 0.63 -0.75 4.63 4.79 2wc2A13 ASP 53 HB2 0.03 0.22 0.20 -0.04 2.71 3.12 2wc2A13 ASP 53 HB3 0.02 -0.42 0.16 -0.04 2.70 2.42 2wc2A13 GLU 54 H 0.02 0.16 0.20 -0.55 8.60 8.42 2wc2A13 GLU 54 HA 0.01 0.27 0.87 -0.75 4.29 4.69 2wc2A13 GLU 54 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 2wc2A13 GLU 54 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2wc2A13 GLU 54 HG2 0.01 0.01 0.15 -0.04 2.34 2.46 2wc2A13 GLU 54 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 2wc2A13 GLU 55 H 0.01 -0.13 -0.15 -0.55 8.60 7.78 2wc2A13 GLU 55 HA 0.01 0.29 0.80 -0.75 4.29 4.63 2wc2A13 GLU 55 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 2wc2A13 GLU 55 HB3 0.01 0.09 0.04 -0.04 1.99 2.08 2wc2A13 GLU 55 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 2wc2A13 GLU 55 HG3 0.01 -0.24 0.07 -0.04 2.34 2.14 2wc2A13 GLY 56 H 0.01 0.10 -0.39 -0.55 8.43 7.59 2wc2A13 GLY 56 HA2 0.01 0.16 0.29 -0.51 4.01 3.96 2wc2A13 GLY 56 HA3 0.00 0.08 0.18 -0.51 4.01 3.77 2wc2A13 LYS 57 H 0.02 -0.13 -0.12 -0.55 8.42 7.64 2wc2A13 LYS 57 HA 0.03 0.18 0.67 -0.75 4.32 4.45 2wc2A13 LYS 57 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 2wc2A13 LYS 57 HB3 0.03 -0.00 0.10 -0.04 1.79 1.87 2wc2A13 LYS 57 HG2 0.02 0.02 -0.10 -0.04 1.46 1.37 2wc2A13 LYS 57 HG3 0.02 0.04 -0.01 -0.04 1.46 1.46 2wc2A13 LYS 57 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2wc2A13 LYS 57 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2wc2A13 LYS 57 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 2wc2A13 LYS 57 HE3 0.01 0.09 -0.02 -0.04 2.99 3.04 2wc2A13 GLU 58 H 0.06 0.22 0.10 -0.55 8.60 8.44 2wc2A13 GLU 58 HA 0.14 0.75 1.22 -0.75 4.29 5.64 2wc2A13 GLU 58 HB2 0.38 -0.04 0.04 -0.04 2.09 2.42 2wc2A13 GLU 58 HB3 0.19 -0.02 -0.09 -0.04 1.99 2.02 2wc2A13 GLU 58 HG2 0.07 0.15 0.02 -0.04 2.34 2.54 2wc2A13 GLU 58 HG3 0.10 -0.04 0.19 -0.04 2.34 2.54 2wc2A13 MET 59 H 0.04 0.37 0.11 -0.55 8.47 8.44 2wc2A13 MET 59 HA -0.01 0.12 0.87 -0.75 4.52 4.76 2wc2A13 MET 59 HB2 0.00 0.05 -0.06 -0.04 2.15 2.10 2wc2A13 MET 59 HB3 -0.01 0.05 0.01 -0.04 2.03 2.04 2wc2A13 MET 59 HG2 0.01 0.00 -0.17 -0.04 2.63 2.44 2wc2A13 MET 59 HG3 0.02 -0.15 -0.37 -0.04 2.56 2.02 2wc2A13 MET 59 HE3 0.00 0.02 0.00 -0.04 2.10 2.08 2wc2A13 ILE 60 H -0.04 0.11 0.08 -0.55 8.25 7.86 2wc2A13 ILE 60 HA -0.12 0.06 0.42 -0.75 4.18 3.79 2wc2A13 ILE 60 HB -0.01 0.00 -0.01 -0.04 1.89 1.83 2wc2A13 ILE 60 HG12 -0.05 0.06 -0.10 -0.04 1.49 1.36 2wc2A13 ILE 60 HG13 -0.01 -0.03 0.05 -0.04 1.21 1.18 2wc2A13 ILE 60 HG23 -0.03 -0.00 -0.30 -0.04 0.93 0.56 2wc2A13 ILE 60 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 2wc2A13 LEU 61 H -0.22 0.48 0.48 -0.55 8.37 8.57 2wc2A13 LEU 61 HA -0.13 0.26 0.98 -0.75 4.35 4.70 2wc2A13 LEU 61 HB2 -0.06 0.04 0.08 -0.04 1.64 1.65 2wc2A13 LEU 61 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 2wc2A13 LEU 61 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 2wc2A13 LEU 61 HD13 -0.38 -0.01 -0.18 -0.04 0.93 0.32 2wc2A13 LEU 61 HD23 -0.18 0.02 -0.35 -0.04 0.89 0.33 2wc2A13 SER 62 H -0.37 0.40 0.20 -0.55 8.46 8.13 2wc2A13 SER 62 HA -0.60 0.02 0.44 -0.75 4.49 3.60 2wc2A13 SER 62 HB2 -0.22 0.26 -0.02 -0.04 3.95 3.93 2wc2A13 SER 62 HB3 -0.35 -0.11 -0.07 -0.04 3.93 3.36 2wc2A13 TYR 63 H -0.77 0.17 0.18 -0.55 8.29 7.32 2wc2A13 TYR 63 HA -0.16 -0.10 1.16 -0.75 4.56 4.70 2wc2A13 TYR 63 HB2 -0.07 0.10 0.05 -0.04 3.06 3.10 2wc2A13 TYR 63 HB3 -0.09 0.14 0.17 -0.04 2.98 3.16 2wc2A13 TYR 63 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 2wc2A13 TYR 63 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 2wc2A13 LEU 64 H 0.10 0.35 0.34 -0.55 8.37 8.62 2wc2A13 LEU 64 HA 0.03 0.19 0.62 -0.75 4.35 4.43 2wc2A13 LEU 64 HB2 0.03 -0.41 0.18 -0.04 1.64 1.40 2wc2A13 LEU 64 HB3 0.05 0.10 0.25 -0.04 1.64 2.00 2wc2A13 LEU 64 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 2wc2A13 LEU 64 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 2wc2A13 LEU 64 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 2wc2A13 ASN 65 H 0.03 0.00 0.28 -0.55 8.53 8.29 2wc2A13 ASN 65 HA 0.02 0.20 0.73 -0.75 4.76 4.95 2wc2A13 ASN 65 HB2 0.04 -0.05 -0.05 -0.04 2.88 2.78 2wc2A13 ASN 65 HB3 0.02 0.12 -0.06 -0.04 2.79 2.83 2wc2A13 ASN 65 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 2wc2A13 ASN 65 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 2wc2A13 GLN 66 H -0.00 0.00 0.18 -0.55 8.47 8.11 2wc2A13 GLN 66 HA -0.01 0.00 0.39 -0.75 4.36 3.98 2wc2A13 GLN 66 HB2 -0.01 0.02 0.17 -0.04 2.15 2.29 2wc2A13 GLN 66 HB3 -0.02 0.15 0.07 -0.04 2.02 2.18 2wc2A13 GLN 66 HG2 -0.03 -0.44 0.11 -0.04 2.40 2.00 2wc2A13 GLN 66 HG3 -0.02 -0.02 -0.11 -0.04 2.39 2.20 2wc2A13 GLN 66 HE21 -0.03 -0.13 0.01 -0.04 6.97 6.79 2wc2A13 GLN 66 HE22 -0.02 0.09 0.02 -0.04 7.69 7.74 2wc2A13 GLY 67 H 0.03 0.20 0.19 -0.55 8.43 8.30 2wc2A13 GLY 67 HA2 0.04 0.20 0.94 -0.51 4.01 4.69 2wc2A13 GLY 67 HA3 0.08 0.03 0.43 -0.51 4.01 4.04 2wc2A13 ASP 68 H 0.05 0.06 0.24 -0.55 8.40 8.21 2wc2A13 ASP 68 HA 0.04 0.19 0.78 -0.75 4.63 4.89 2wc2A13 ASP 68 HB2 0.07 0.05 0.18 -0.04 2.71 2.96 2wc2A13 ASP 68 HB3 0.09 -0.03 0.12 -0.04 2.70 2.84 2wc2A13 PHE 69 H 0.29 0.16 0.23 -0.55 8.34 8.46 2wc2A13 PHE 69 HA 0.11 0.20 1.13 -0.75 4.62 5.30 2wc2A13 PHE 69 HB2 0.05 -0.02 0.10 -0.04 3.15 3.24 2wc2A13 PHE 69 HB3 0.04 -0.06 0.08 -0.04 3.06 3.08 2wc2A13 PHE 69 HD2 -0.12 -0.04 -0.03 -0.04 7.28 7.05 2wc2A13 PHE 69 HE2 -0.45 0.07 -0.12 -0.04 7.38 6.83 2wc2A13 PHE 69 HZ -0.57 0.01 -0.11 -0.04 7.32 6.61 2wc2A13 ILE 70 H 0.35 0.43 0.35 -0.55 8.25 8.83 2wc2A13 ILE 70 HA 0.38 0.11 0.85 -0.75 4.18 4.77 2wc2A13 ILE 70 HB 0.30 0.31 0.14 -0.04 1.89 2.59 2wc2A13 ILE 70 HG12 0.15 0.08 0.03 -0.04 1.49 1.70 2wc2A13 ILE 70 HG13 0.16 -0.01 -0.41 -0.04 1.21 0.91 2wc2A13 ILE 70 HG23 0.13 -0.03 -0.17 -0.04 0.93 0.83 2wc2A13 ILE 70 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.70 2wc2A13 GLY 71 H 0.37 0.24 0.14 -0.55 8.43 8.64 2wc2A13 GLY 71 HA2 0.21 0.27 0.63 -0.51 4.01 4.62 2wc2A13 GLY 71 HA3 0.15 0.09 0.32 -0.51 4.01 4.07 2wc2A13 GLU 72 H 0.13 0.15 -0.22 -0.55 8.60 8.11 2wc2A13 GLU 72 HA 0.08 0.15 0.43 -0.75 4.29 4.19 2wc2A13 GLU 72 HB2 -0.04 0.11 -0.05 -0.04 2.09 2.07 2wc2A13 GLU 72 HB3 0.10 0.10 0.02 -0.04 1.99 2.18 2wc2A13 GLU 72 HG2 0.14 0.11 -0.05 -0.04 2.34 2.50 2wc2A13 GLU 72 HG3 0.20 -0.04 -0.18 -0.04 2.34 2.28 2wc2A13 LEU 73 H -0.28 0.04 -0.13 -0.55 8.37 7.45 2wc2A13 LEU 73 HA -0.36 0.15 0.28 -0.75 4.35 3.66 2wc2A13 LEU 73 HB2 -0.82 -0.17 0.07 -0.04 1.64 0.68 2wc2A13 LEU 73 HB3 -0.29 0.18 -0.04 -0.04 1.64 1.45 2wc2A13 LEU 73 HG -1.79 0.15 0.08 -0.04 1.64 0.04 2wc2A13 LEU 73 HD13 -0.41 0.03 0.06 -0.04 0.93 0.57 2wc2A13 LEU 73 HD23 -1.47 -0.03 -0.02 -0.04 0.89 -0.67 2wc2A13 GLY 74 H -0.05 0.15 -1.05 -0.55 8.43 6.94 2wc2A13 GLY 74 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 2wc2A13 GLY 74 HA3 -0.03 0.13 0.96 -0.51 4.01 4.55 2wc2A13 LEU 75 H -0.00 0.22 0.18 -0.55 8.37 8.22 2wc2A13 LEU 75 HA 0.01 0.22 0.79 -0.75 4.35 4.62 2wc2A13 LEU 75 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.58 2wc2A13 LEU 75 HB3 -0.16 0.10 0.05 -0.04 1.64 1.59 2wc2A13 LEU 75 HG 0.19 -0.01 0.04 -0.04 1.64 1.83 2wc2A13 LEU 75 HD13 0.40 -0.01 -0.18 -0.04 0.93 1.10 2wc2A13 LEU 75 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.56 2wc2A13 PHE 76 H 0.17 0.39 0.33 -0.55 8.34 8.68 2wc2A13 PHE 76 HA 0.07 0.24 0.74 -0.75 4.62 4.92 2wc2A13 PHE 76 HB2 0.06 -0.10 0.04 -0.04 3.15 3.11 2wc2A13 PHE 76 HB3 -0.04 -0.00 0.05 -0.04 3.06 3.02 2wc2A13 PHE 76 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.22 2wc2A13 PHE 76 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 2wc2A13 PHE 76 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 2wc2A13 GLU 77 H 0.00 0.26 0.10 -0.55 8.60 8.42 2wc2A13 GLU 77 HA -0.24 0.12 0.37 -0.75 4.29 3.78 2wc2A13 GLU 77 HB2 -0.22 -0.12 0.03 -0.04 2.09 1.74 2wc2A13 GLU 77 HB3 -0.11 -0.03 -0.23 -0.04 1.99 1.58 2wc2A13 GLU 77 HG2 -0.16 0.03 -0.01 -0.04 2.34 2.16 2wc2A13 GLU 77 HG3 -0.19 0.01 -0.02 -0.04 2.34 2.10 2wc2A13 GLU 78 H 0.01 -0.21 -0.55 -0.55 8.60 7.30 2wc2A13 GLU 78 HA 0.07 0.07 -0.07 -0.75 4.29 3.60 2wc2A13 GLU 78 HB2 -0.01 0.09 -0.16 -0.04 2.09 1.97 2wc2A13 GLU 78 HB3 -0.02 0.07 0.26 -0.04 1.99 2.25 2wc2A13 GLU 78 HG2 0.03 -0.01 0.02 -0.04 2.34 2.35 2wc2A13 GLU 78 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.28 2wc2A13 GLY 79 H -0.00 -0.22 -0.20 -0.55 8.43 7.46 2wc2A13 GLY 79 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 2wc2A13 GLY 79 HA3 -0.01 0.15 0.27 -0.51 4.01 3.90 2wc2A13 GLN 80 H -0.00 0.17 0.14 -0.55 8.47 8.24 2wc2A13 GLN 80 HA 0.00 -0.14 0.25 -0.75 4.36 3.71 2wc2A13 GLN 80 HB2 0.05 0.28 -0.37 -0.04 2.15 2.06 2wc2A13 GLN 80 HB3 0.05 -0.03 0.16 -0.04 2.02 2.16 2wc2A13 GLN 80 HG2 0.15 -0.02 -0.07 -0.04 2.40 2.42 2wc2A13 GLN 80 HG3 0.10 -0.02 -0.08 -0.04 2.39 2.35 2wc2A13 GLN 80 HE21 0.12 0.44 0.08 -0.04 6.97 7.57 2wc2A13 GLN 80 HE22 0.17 -0.02 -0.19 -0.04 7.69 7.61 2wc2A13 GLU 81 H -0.00 -0.29 0.03 -0.55 8.60 7.79 2wc2A13 GLU 81 HA 0.01 0.00 0.02 -0.75 4.29 3.56 2wc2A13 GLU 81 HB2 0.00 0.30 -0.44 -0.04 2.09 1.91 2wc2A13 GLU 81 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 2wc2A13 GLU 81 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2wc2A13 GLU 81 HG3 0.01 0.03 0.17 -0.04 2.34 2.50 2wc2A13 ARG 82 H 0.01 0.13 0.04 -0.55 8.46 8.09 2wc2A13 ARG 82 HA 0.03 0.07 0.44 -0.75 4.34 4.13 2wc2A13 ARG 82 HB2 0.01 -0.34 0.19 -0.04 1.90 1.72 2wc2A13 ARG 82 HB3 -0.01 0.06 -0.38 -0.04 1.80 1.43 2wc2A13 ARG 82 HG2 0.00 0.09 -0.38 -0.04 1.67 1.35 2wc2A13 ARG 82 HG3 -0.07 -0.18 -0.26 -0.04 1.67 1.12 2wc2A13 ARG 82 HD2 -0.07 0.06 -0.29 -0.04 3.22 2.89 2wc2A13 ARG 82 HD3 -0.02 0.33 0.06 -0.04 3.22 3.55 2wc2A13 SER 83 H 0.00 0.67 0.26 -0.55 8.46 8.84 2wc2A13 SER 83 HA 0.01 0.10 0.33 -0.75 4.49 4.17 2wc2A13 SER 83 HB2 -0.01 0.14 -0.01 -0.04 3.95 4.03 2wc2A13 SER 83 HB3 -0.03 0.06 0.09 -0.04 3.93 4.01 2wc2A13 ALA 84 H 0.10 0.42 -0.76 -0.55 8.40 7.62 2wc2A13 ALA 84 HA 0.25 -0.14 0.36 -0.75 4.34 4.05 2wc2A13 ALA 84 HB3 0.21 0.06 0.05 -0.04 1.41 1.69 2wc2A13 TRP 85 H 0.33 0.06 0.39 -0.55 7.97 8.20 2wc2A13 TRP 85 HA 0.04 0.09 0.46 -0.75 4.62 4.45 2wc2A13 TRP 85 HB2 0.05 0.51 -0.19 -0.04 3.23 3.56 2wc2A13 TRP 85 HB3 0.05 -0.18 -0.09 -0.04 3.23 2.97 2wc2A13 TRP 85 HD1 0.07 -0.28 0.11 -0.04 7.22 7.08 2wc2A13 TRP 85 HE1 0.07 0.02 0.05 -0.04 10.20 10.29 2wc2A13 TRP 85 HE3 0.03 0.19 0.00 -0.04 7.59 7.77 2wc2A13 TRP 85 HZ2 0.03 -0.01 0.02 -0.04 7.44 7.44 2wc2A13 TRP 85 HZ3 0.01 0.06 -0.06 -0.04 7.13 7.10 2wc2A13 TRP 85 HH2 0.00 0.06 -0.09 -0.04 7.19 7.12 2wc2A13 VAL 86 H 0.14 0.14 0.39 -0.55 8.24 8.36 2wc2A13 VAL 86 HA -0.09 0.24 0.93 -0.75 4.13 4.45 2wc2A13 VAL 86 HB -0.06 -0.16 -0.03 -0.04 2.12 1.83 2wc2A13 VAL 86 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 2wc2A13 VAL 86 HG23 0.14 0.07 -0.16 -0.04 0.95 0.96 2wc2A13 ARG 87 H -0.08 0.11 -0.03 -0.55 8.46 7.91 2wc2A13 ARG 87 HA -0.08 0.06 0.50 -0.75 4.34 4.06 2wc2A13 ARG 87 HB2 -0.16 0.06 0.22 -0.04 1.90 1.98 2wc2A13 ARG 87 HB3 -0.14 0.08 0.05 -0.04 1.80 1.74 2wc2A13 ARG 87 HG2 -0.07 0.18 -0.12 -0.04 1.67 1.62 2wc2A13 ARG 87 HG3 -0.08 0.00 -0.00 -0.04 1.67 1.55 2wc2A13 ARG 87 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.03 2wc2A13 ARG 87 HD3 -0.07 -0.08 -0.06 -0.04 3.22 2.97 2wc2A13 ALA 88 H -0.05 0.48 0.04 -0.55 8.40 8.33 2wc2A13 ALA 88 HA -0.03 -0.11 0.38 -0.75 4.34 3.83 2wc2A13 ALA 88 HB3 -0.01 -0.10 0.11 -0.04 1.41 1.38 2wc2A13 LYS 89 H -0.04 0.09 0.49 -0.55 8.42 8.40 2wc2A13 LYS 89 HA -0.07 0.21 0.90 -0.75 4.32 4.61 2wc2A13 LYS 89 HB2 -0.07 -0.29 -0.09 -0.04 1.87 1.38 2wc2A13 LYS 89 HB3 -0.09 0.13 0.02 -0.04 1.79 1.80 2wc2A13 LYS 89 HG2 -0.19 0.03 -0.07 -0.04 1.46 1.18 2wc2A13 LYS 89 HG3 -0.16 0.01 0.01 -0.04 1.46 1.27 2wc2A13 LYS 89 HD2 -0.65 -0.03 -0.12 -0.04 1.69 0.85 2wc2A13 LYS 89 HD3 -0.25 -0.01 -0.25 -0.04 1.68 1.13 2wc2A13 LYS 89 HE2 -0.70 0.03 -0.07 -0.04 2.99 2.21 2wc2A13 LYS 89 HE3 -0.32 0.01 -0.08 -0.04 2.99 2.57 2wc2A13 THR 90 H -0.05 0.41 0.29 -0.55 8.28 8.39 2wc2A13 THR 90 HA -0.05 0.25 0.86 -0.75 4.39 4.70 2wc2A13 THR 90 HB -0.04 0.04 0.14 -0.04 4.32 4.42 2wc2A13 THR 90 HG23 -0.06 0.04 0.04 -0.04 1.22 1.20 2wc2A13 ALA 91 H -0.04 0.21 0.16 -0.55 8.40 8.18 2wc2A13 ALA 91 HA -0.02 0.37 0.79 -0.75 4.34 4.73 2wc2A13 ALA 91 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 2wc2A13 CYS 92 H -0.05 0.28 0.16 -0.55 8.50 8.35 2wc2A13 CYS 92 HA -0.07 0.20 0.78 -0.75 4.58 4.74 2wc2A13 CYS 92 HB2 -0.04 -0.10 -0.14 -0.04 2.97 2.65 2wc2A13 CYS 92 HB3 -0.04 0.14 0.19 -0.04 2.97 3.23 2wc2A13 GLU 93 H -0.08 0.48 0.09 -0.55 8.60 8.54 2wc2A13 GLU 93 HA -0.22 -0.19 0.88 -0.75 4.29 4.00 2wc2A13 GLU 93 HB2 -0.09 -0.01 0.02 -0.04 2.09 1.98 2wc2A13 GLU 93 HB3 -0.09 0.10 0.01 -0.04 1.99 1.96 2wc2A13 GLU 93 HG2 -0.20 -0.11 -0.04 -0.04 2.34 1.95 2wc2A13 GLU 93 HG3 -0.09 0.01 -0.23 -0.04 2.34 1.99 2wc2A13 VAL 94 H -0.11 0.20 0.08 -0.55 8.24 7.85 2wc2A13 VAL 94 HA -0.02 0.22 0.89 -0.75 4.13 4.47 2wc2A13 VAL 94 HB 0.20 -0.12 -0.43 -0.04 2.12 1.73 2wc2A13 VAL 94 HG13 0.09 -0.03 -0.28 -0.04 0.97 0.71 2wc2A13 VAL 94 HG23 0.19 0.02 -0.12 -0.04 0.95 1.00 2wc2A13 ALA 95 H 0.01 0.99 0.18 -0.55 8.40 9.04 2wc2A13 ALA 95 HA 0.03 0.23 0.27 -0.75 4.34 4.11 2wc2A13 ALA 95 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 2wc2A13 GLU 96 H 0.08 0.99 0.09 -0.55 8.60 9.22 2wc2A13 GLU 96 HA -0.01 0.23 1.09 -0.75 4.29 4.85 2wc2A13 GLU 96 HB2 -0.37 0.06 -0.01 -0.04 2.09 1.74 2wc2A13 GLU 96 HB3 0.22 -0.23 -0.10 -0.04 1.99 1.84 2wc2A13 GLU 96 HG2 0.17 0.25 0.15 -0.04 2.34 2.87 2wc2A13 GLU 96 HG3 0.14 -0.00 0.00 -0.04 2.34 2.44 2wc2A13 ILE 97 H -0.13 0.60 0.40 -0.55 8.25 8.58 2wc2A13 ILE 97 HA -0.03 0.18 0.54 -0.75 4.18 4.12 2wc2A13 ILE 97 HB 0.02 -0.10 0.18 -0.04 1.89 1.95 2wc2A13 ILE 97 HG12 0.03 -0.04 -0.32 -0.04 1.49 1.12 2wc2A13 ILE 97 HG13 -0.02 -0.07 -0.14 -0.04 1.21 0.94 2wc2A13 ILE 97 HG23 0.04 0.03 0.04 -0.04 0.93 1.00 2wc2A13 ILE 97 HD13 -0.03 0.04 -0.20 -0.04 0.88 0.65 2wc2A13 SER 98 H 0.01 0.24 0.23 -0.55 8.46 8.39 2wc2A13 SER 98 HA -0.03 0.20 1.21 -0.75 4.49 5.11 2wc2A13 SER 98 HB2 0.11 -0.01 0.16 -0.04 3.95 4.17 2wc2A13 SER 98 HB3 0.02 0.10 0.12 -0.04 3.93 4.12 2wc2A13 TYR 99 H 0.25 0.58 0.32 -0.55 8.29 8.88 2wc2A13 TYR 99 HA 0.28 -0.09 0.34 -0.75 4.56 4.32 2wc2A13 TYR 99 HB2 0.22 0.02 0.09 -0.04 3.06 3.35 2wc2A13 TYR 99 HB3 -0.10 -0.01 0.02 -0.04 2.98 2.86 2wc2A13 TYR 99 HD2 0.06 -0.08 0.05 -0.04 7.15 7.13 2wc2A13 TYR 99 HE2 0.04 0.05 0.07 -0.04 6.85 6.97 2wc2A13 LYS 100 H 0.22 0.03 -0.53 -0.55 8.42 7.59 2wc2A13 LYS 100 HA -0.12 0.21 0.80 -0.75 4.32 4.46 2wc2A13 LYS 100 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 2wc2A13 LYS 100 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 2wc2A13 LYS 100 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2wc2A13 LYS 100 HG3 -0.02 0.03 -0.23 -0.04 1.46 1.20 2wc2A13 LYS 100 HD2 -0.09 0.02 0.10 -0.04 1.69 1.67 2wc2A13 LYS 100 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 2wc2A13 LYS 100 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2wc2A13 LYS 100 HE3 -0.05 0.02 0.01 -0.04 2.99 2.92 2wc2A13 LYS 101 H 0.07 0.16 0.02 -0.55 8.42 8.11 2wc2A13 LYS 101 HA -0.01 0.14 0.45 -0.75 4.32 4.14 2wc2A13 LYS 101 HB2 0.04 -0.05 0.20 -0.04 1.87 2.02 2wc2A13 LYS 101 HB3 0.03 0.06 0.04 -0.04 1.79 1.87 2wc2A13 LYS 101 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2wc2A13 LYS 101 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2wc2A13 LYS 101 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 2wc2A13 LYS 101 HD3 0.03 -0.05 0.06 -0.04 1.68 1.68 2wc2A13 LYS 101 HE2 0.03 -0.08 0.02 -0.04 2.99 2.91 2wc2A13 LYS 101 HE3 0.08 -0.03 0.03 -0.04 2.99 3.03 2wc2A13 PHE 102 H 0.20 0.49 0.09 -0.55 8.34 8.56 2wc2A13 PHE 102 HA -0.14 0.11 0.38 -0.75 4.62 4.22 2wc2A13 PHE 102 HB2 -0.07 0.07 -0.09 -0.04 3.15 3.02 2wc2A13 PHE 102 HB3 0.05 -0.03 -0.12 -0.04 3.06 2.92 2wc2A13 PHE 102 HD2 0.09 0.02 -0.09 -0.04 7.28 7.25 2wc2A13 PHE 102 HE2 0.33 0.04 -0.12 -0.04 7.38 7.60 2wc2A13 PHE 102 HZ -0.03 -0.01 -0.10 -0.04 7.32 7.14 2wc2A13 ARG 103 H 0.34 0.20 -0.23 -0.55 8.46 8.21 2wc2A13 ARG 103 HA -0.23 -0.04 0.29 -0.75 4.34 3.61 2wc2A13 ARG 103 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 2wc2A13 ARG 103 HB3 0.06 0.26 0.21 -0.04 1.80 2.29 2wc2A13 ARG 103 HG2 -0.07 0.25 0.09 -0.04 1.67 1.90 2wc2A13 ARG 103 HG3 -0.08 -0.02 -0.42 -0.04 1.67 1.12 2wc2A13 ARG 103 HD2 -0.20 -0.02 0.03 -0.04 3.22 2.99 2wc2A13 ARG 103 HD3 -0.12 -0.03 0.00 -0.04 3.22 3.04 2wc2A13 GLN 104 H -0.08 0.19 -1.05 -0.55 8.47 6.97 2wc2A13 GLN 104 HA -0.10 0.11 0.53 -0.75 4.36 4.15 2wc2A13 GLN 104 HB2 -0.08 0.17 0.13 -0.04 2.15 2.32 2wc2A13 GLN 104 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 2wc2A13 GLN 104 HG2 -0.06 0.04 -0.07 -0.04 2.40 2.27 2wc2A13 GLN 104 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.29 2wc2A13 GLN 104 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2wc2A13 GLN 104 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.58 2wc2A13 LEU 105 H -0.19 0.39 0.06 -0.55 8.37 8.09 2wc2A13 LEU 105 HA -0.16 0.16 0.84 -0.75 4.35 4.44 2wc2A13 LEU 105 HB2 -0.36 0.05 0.10 -0.04 1.64 1.39 2wc2A13 LEU 105 HB3 -0.32 0.09 0.18 -0.04 1.64 1.55 2wc2A13 LEU 105 HG -0.15 -0.05 -0.08 -0.04 1.64 1.32 2wc2A13 LEU 105 HD13 0.20 -0.02 -0.18 -0.04 0.93 0.89 2wc2A13 LEU 105 HD23 -0.42 -0.01 0.03 -0.04 0.89 0.45 2wc2A13 ILE 106 H -0.38 0.80 0.12 -0.55 8.25 8.24 2wc2A13 ILE 106 HA -0.14 -0.02 0.49 -0.75 4.18 3.75 2wc2A13 ILE 106 HB -0.37 -0.15 0.08 -0.04 1.89 1.41 2wc2A13 ILE 106 HG12 -0.96 -0.12 -0.18 -0.04 1.49 0.19 2wc2A13 ILE 106 HG13 -0.41 0.19 0.01 -0.04 1.21 0.97 2wc2A13 ILE 106 HG23 -0.96 -0.01 -0.13 -0.04 0.93 -0.21 2wc2A13 ILE 106 HD13 -0.24 0.01 -0.10 -0.04 0.88 0.51 2wc2A13 GLN 107 H -0.15 -0.06 -1.46 -0.55 8.47 6.27 2wc2A13 GLN 107 HA -0.09 0.12 0.74 -0.75 4.36 4.38 2wc2A13 GLN 107 HB2 -0.10 0.04 0.18 -0.04 2.15 2.23 2wc2A13 GLN 107 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 2wc2A13 GLN 107 HG2 -0.06 -0.07 0.03 -0.04 2.40 2.26 2wc2A13 GLN 107 HG3 -0.10 0.16 -0.00 -0.04 2.39 2.41 2wc2A13 GLN 107 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.89 2wc2A13 GLN 107 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.54 2wc2A13 VAL 108 H -0.08 0.28 -0.31 -0.55 8.24 7.57 2wc2A13 VAL 108 HA -0.04 0.12 0.65 -0.75 4.13 4.10 2wc2A13 VAL 108 HB -0.08 0.13 0.32 -0.04 2.12 2.46 2wc2A13 VAL 108 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2wc2A13 VAL 108 HG23 -0.05 -0.02 0.10 -0.04 0.95 0.94 2wc2A13 ASN 109 H -0.03 0.21 -0.29 -0.55 8.53 7.86 2wc2A13 ASN 109 HA 0.02 0.26 0.84 -0.75 4.76 5.13 2wc2A13 ASN 109 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 2wc2A13 ASN 109 HB3 0.07 -0.15 0.01 -0.04 2.79 2.68 2wc2A13 ASN 109 HD21 0.15 0.02 -0.07 -0.04 7.03 7.08 2wc2A13 ASN 109 HD22 0.09 0.05 0.04 -0.04 7.74 7.89 2wc2A13 PRO 110 HA -0.03 0.17 0.41 -0.51 4.44 4.48 2wc2A13 PRO 110 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 2wc2A13 PRO 110 HB3 -0.01 0.10 0.08 -0.04 2.02 2.14 2wc2A13 PRO 110 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2wc2A13 PRO 110 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 2wc2A13 PRO 110 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2wc2A13 PRO 110 HD3 0.00 0.29 0.01 -0.04 3.65 3.91 2wc2A13 ASP 111 H 0.01 0.09 -0.52 -0.55 8.40 7.43 2wc2A13 ASP 111 HA -0.01 0.23 0.84 -0.75 4.63 4.94 2wc2A13 ASP 111 HB2 0.02 -0.00 -0.00 -0.04 2.71 2.68 2wc2A13 ASP 111 HB3 0.00 0.02 0.08 -0.04 2.70 2.77 2wc2A13 ILE 112 H -0.03 0.43 -0.19 -0.55 8.25 7.92 2wc2A13 ILE 112 HA -0.04 0.12 0.48 -0.75 4.18 3.99 2wc2A13 ILE 112 HB -0.03 0.23 0.20 -0.04 1.89 2.25 2wc2A13 ILE 112 HG12 0.06 -0.12 -0.17 -0.04 1.49 1.22 2wc2A13 ILE 112 HG13 0.10 0.11 -0.04 -0.04 1.21 1.34 2wc2A13 ILE 112 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 2wc2A13 ILE 112 HD13 0.18 -0.02 -0.24 -0.04 0.88 0.77 2wc2A13 LEU 113 H -0.13 0.38 0.09 -0.55 8.37 8.16 2wc2A13 LEU 113 HA -0.30 0.07 0.51 -0.75 4.35 3.87 2wc2A13 LEU 113 HB2 -0.30 0.09 0.13 -0.04 1.64 1.52 2wc2A13 LEU 113 HB3 -0.20 0.11 0.09 -0.04 1.64 1.60 2wc2A13 LEU 113 HG -0.67 -0.05 -0.06 -0.04 1.64 0.82 2wc2A13 LEU 113 HD13 -0.81 -0.02 0.01 -0.04 0.93 0.07 2wc2A13 LEU 113 HD23 -0.36 0.04 -0.03 -0.04 0.89 0.50 2wc2A13 MET 114 H -0.10 0.07 -0.58 -0.55 8.47 7.31 2wc2A13 MET 114 HA -0.02 0.08 0.34 -0.75 4.52 4.16 2wc2A13 MET 114 HB2 -0.03 0.34 0.14 -0.04 2.15 2.56 2wc2A13 MET 114 HB3 -0.02 0.05 -0.04 -0.04 2.03 1.98 2wc2A13 MET 114 HG2 0.01 -0.06 0.06 -0.04 2.63 2.61 2wc2A13 MET 114 HG3 0.00 0.08 0.06 -0.04 2.56 2.66 2wc2A13 MET 114 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2wc2A13 ARG 115 H -0.10 0.14 -0.63 -0.55 8.46 7.32 2wc2A13 ARG 115 HA -0.02 0.09 0.46 -0.75 4.34 4.11 2wc2A13 ARG 115 HB2 -0.06 0.11 0.25 -0.04 1.90 2.15 2wc2A13 ARG 115 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 2wc2A13 ARG 115 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.68 2wc2A13 ARG 115 HG3 0.00 -0.08 0.06 -0.04 1.67 1.61 2wc2A13 ARG 115 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 2wc2A13 ARG 115 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 2wc2A13 LEU 116 H -0.37 0.36 -0.25 -0.55 8.37 7.56 2wc2A13 LEU 116 HA -1.16 0.06 0.47 -0.75 4.35 2.97 2wc2A13 LEU 116 HB2 -1.89 -0.00 0.06 -0.04 1.64 -0.24 2wc2A13 LEU 116 HB3 -0.57 0.13 0.15 -0.04 1.64 1.31 2wc2A13 LEU 116 HG -0.40 -0.13 -0.13 -0.04 1.64 0.93 2wc2A13 LEU 116 HD13 -0.27 -0.04 -0.05 -0.04 0.93 0.53 2wc2A13 LEU 116 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 2wc2A13 SER 117 H -0.13 0.56 -0.18 -0.55 8.46 8.15 2wc2A13 SER 117 HA 0.16 -0.04 0.35 -0.75 4.49 4.21 2wc2A13 SER 117 HB2 0.06 0.07 -0.03 -0.04 3.95 4.01 2wc2A13 SER 117 HB3 0.21 -0.01 0.04 -0.04 3.93 4.13 2wc2A13 ALA 118 H -0.01 0.48 -0.31 -0.55 8.40 8.01 2wc2A13 ALA 118 HA 0.03 0.01 0.32 -0.75 4.34 3.94 2wc2A13 ALA 118 HB3 0.02 0.07 0.06 -0.04 1.41 1.52 2wc2A13 GLN 119 H 0.03 0.35 -0.56 -0.55 8.47 7.74 2wc2A13 GLN 119 HA 0.12 0.12 0.59 -0.75 4.36 4.43 2wc2A13 GLN 119 HB2 0.17 0.19 0.28 -0.04 2.15 2.75 2wc2A13 GLN 119 HB3 0.26 -0.13 0.09 -0.04 2.02 2.19 2wc2A13 GLN 119 HG2 0.47 0.05 0.09 -0.04 2.40 2.97 2wc2A13 GLN 119 HG3 0.24 -0.09 0.12 -0.04 2.39 2.61 2wc2A13 GLN 119 HE21 0.13 0.41 0.09 -0.04 6.97 7.56 2wc2A13 GLN 119 HE22 0.08 -0.03 -0.08 -0.04 7.69 7.62 2wc2A13 MET 120 H 0.10 0.34 0.11 -0.55 8.47 8.48 2wc2A13 MET 120 HA 0.24 -0.02 0.43 -0.75 4.52 4.42 2wc2A13 MET 120 HB2 0.06 -0.07 0.11 -0.04 2.15 2.21 2wc2A13 MET 120 HB3 0.03 0.19 0.13 -0.04 2.03 2.34 2wc2A13 MET 120 HG2 -0.11 0.06 -0.14 -0.04 2.63 2.40 2wc2A13 MET 120 HG3 -0.20 -0.07 0.02 -0.04 2.56 2.27 2wc2A13 MET 120 HE3 -0.13 0.04 -0.11 -0.04 2.10 1.86 2wc2A13 ALA 121 H 0.06 0.77 -0.25 -0.55 8.40 8.43 2wc2A13 ALA 121 HA 0.03 0.02 0.40 -0.75 4.34 4.03 2wc2A13 ALA 121 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2wc2A13 ARG 122 H 0.08 0.44 -0.49 -0.55 8.46 7.94 2wc2A13 ARG 122 HA 0.05 0.07 0.58 -0.75 4.34 4.29 2wc2A13 ARG 122 HB2 0.08 0.25 0.35 -0.04 1.90 2.54 2wc2A13 ARG 122 HB3 0.07 -0.06 0.01 -0.04 1.80 1.78 2wc2A13 ARG 122 HG2 0.05 -0.02 0.06 -0.04 1.67 1.72 2wc2A13 ARG 122 HG3 0.04 -0.04 0.07 -0.04 1.67 1.70 2wc2A13 ARG 122 HD2 0.04 -0.13 -0.16 -0.04 3.22 2.93 2wc2A13 ARG 122 HD3 0.04 0.09 0.05 -0.04 3.22 3.36 2wc2A13 ARG 123 H 0.15 0.36 -0.20 -0.55 8.46 8.21 2wc2A13 ARG 123 HA 0.09 0.12 0.53 -0.75 4.34 4.33 2wc2A13 ARG 123 HB2 0.45 0.13 0.18 -0.04 1.90 2.62 2wc2A13 ARG 123 HB3 0.43 -0.03 0.01 -0.04 1.80 2.17 2wc2A13 ARG 123 HG2 0.34 -0.09 -0.02 -0.04 1.67 1.87 2wc2A13 ARG 123 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 2wc2A13 ARG 123 HD2 0.09 -0.05 -0.25 -0.04 3.22 2.98 2wc2A13 ARG 123 HD3 0.18 0.34 0.00 -0.04 3.22 3.70 2wc2A13 LEU 124 H 0.12 0.37 -0.25 -0.55 8.37 8.06 2wc2A13 LEU 124 HA 0.09 0.05 0.43 -0.75 4.35 4.17 2wc2A13 LEU 124 HB2 0.04 0.04 0.21 -0.04 1.64 1.89 2wc2A13 LEU 124 HB3 0.03 0.17 0.08 -0.04 1.64 1.88 2wc2A13 LEU 124 HG -0.02 -0.02 -0.01 -0.04 1.64 1.56 2wc2A13 LEU 124 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2wc2A13 LEU 124 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2wc2A13 GLN 125 H 0.05 0.33 -0.46 -0.55 8.47 7.86 2wc2A13 GLN 125 HA 0.02 -0.00 0.30 -0.75 4.36 3.92 2wc2A13 GLN 125 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 2wc2A13 GLN 125 HB3 0.03 0.07 0.27 -0.04 2.02 2.36 2wc2A13 GLN 125 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 2wc2A13 GLN 125 HG3 0.02 0.05 -0.34 -0.04 2.39 2.07 2wc2A13 GLN 125 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2wc2A13 GLN 125 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2wc2A13 VAL 126 H 0.05 0.12 -0.93 -0.55 8.24 6.93 2wc2A13 VAL 126 HA 0.00 0.12 0.60 -0.75 4.13 4.10 2wc2A13 VAL 126 HB 0.01 0.10 0.17 -0.04 2.12 2.36 2wc2A13 VAL 126 HG13 -0.03 0.08 -0.04 -0.04 0.97 0.94 2wc2A13 VAL 126 HG23 -0.04 -0.02 0.05 -0.04 0.95 0.90 2wc2A13 THR 127 H 0.05 0.49 -0.09 -0.55 8.28 8.19 2wc2A13 THR 127 HA 0.01 0.09 0.44 -0.75 4.39 4.18 2wc2A13 THR 127 HB 0.08 0.04 0.04 -0.04 4.32 4.43 2wc2A13 THR 127 HG23 0.06 -0.02 0.06 -0.04 1.22 1.28 2wc2A13 SER 128 H 0.02 0.04 -0.61 -0.55 8.46 7.36 2wc2A13 SER 128 HA 0.01 0.16 0.70 -0.75 4.49 4.61 2wc2A13 SER 128 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2wc2A13 SER 128 HB3 0.01 -0.06 0.01 -0.04 3.93 3.84 2wc2A13 GLU 129 H 0.00 0.13 -0.25 -0.55 8.60 7.93 2wc2A13 GLU 129 HA -0.01 0.16 0.78 -0.75 4.29 4.46 2wc2A13 GLU 129 HB2 -0.01 0.14 0.13 -0.04 2.09 2.31 2wc2A13 GLU 129 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 2wc2A13 GLU 129 HG2 -0.00 -0.02 -0.29 -0.04 2.34 1.98 2wc2A13 GLU 129 HG3 -0.00 0.10 0.01 -0.04 2.34 2.41 2wc2A13 LYS 130 H -0.01 0.14 -0.50 -0.55 8.42 7.50 2wc2A13 LYS 130 HA -0.02 0.09 0.51 -0.75 4.32 4.14 2wc2A13 LYS 130 HB2 -0.02 0.44 0.03 -0.04 1.87 2.28 2wc2A13 LYS 130 HB3 -0.02 -0.03 0.21 -0.04 1.79 1.90 2wc2A13 LYS 130 HG2 -0.02 -0.09 0.09 -0.04 1.46 1.40 2wc2A13 LYS 130 HG3 -0.02 0.13 0.20 -0.04 1.46 1.72 2wc2A13 LYS 130 HD2 -0.03 0.06 0.04 -0.04 1.69 1.72 2wc2A13 LYS 130 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 2wc2A13 LYS 130 HE2 -0.01 -0.05 -0.19 -0.04 2.99 2.70 2wc2A13 LYS 130 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 2wc2A13 VAL 131 H -0.01 0.14 -0.12 -0.55 8.24 7.71 2wc2A13 VAL 131 HA 0.01 0.19 0.47 -0.75 4.13 4.04 2wc2A13 VAL 131 HB 0.01 -0.10 0.16 -0.04 2.12 2.15 2wc2A13 VAL 131 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 2wc2A13 VAL 131 HG23 0.01 0.05 0.07 -0.04 0.95 1.04 2wc2A13 GLY 132 H -0.00 0.15 -0.01 -0.55 8.43 8.02 2wc2A13 GLY 132 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 2wc2A13 GLY 132 HA3 0.07 0.09 0.29 -0.51 4.01 3.95 2wc2A13 ASN 133 H 0.01 0.23 -1.12 -0.55 8.53 7.10 2wc2A13 ASN 133 HA 0.00 0.10 0.34 -0.75 4.76 4.45 2wc2A13 ASN 133 HB2 -0.00 0.24 0.06 -0.04 2.88 3.14 2wc2A13 ASN 133 HB3 0.01 0.04 -0.01 -0.04 2.79 2.79 2wc2A13 ASN 133 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 2wc2A13 ASN 133 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.70 2wc2A13 LEU 134 H 0.03 0.34 0.03 -0.55 8.37 8.22 2wc2A13 LEU 134 HA 0.04 0.10 0.60 -0.75 4.35 4.34 2wc2A13 LEU 134 HB2 0.02 -0.12 0.01 -0.04 1.64 1.51 2wc2A13 LEU 134 HB3 0.02 0.25 -0.33 -0.04 1.64 1.53 2wc2A13 LEU 134 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 2wc2A13 LEU 134 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2wc2A13 LEU 134 HD23 0.00 0.03 0.12 -0.04 0.89 1.00 2wc2A13 ALA 135 H 0.09 0.08 -0.85 -0.55 8.40 7.17 2wc2A13 ALA 135 HA 0.05 0.08 0.39 -0.75 4.34 4.11 2wc2A13 ALA 135 HB3 0.11 0.03 0.02 -0.04 1.41 1.53 2wc2A13 PHE 136 H 0.22 0.28 -0.47 -0.55 8.34 7.82 2wc2A13 PHE 136 HA 0.00 0.13 0.75 -0.75 4.62 4.75 2wc2A13 PHE 136 HB2 0.00 0.27 0.11 -0.04 3.15 3.49 2wc2A13 PHE 136 HB3 0.00 -0.01 -0.04 -0.04 3.06 2.96 2wc2A13 PHE 136 HD2 0.00 -0.02 -0.07 -0.04 7.28 7.15 2wc2A13 PHE 136 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 2wc2A13 PHE 136 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 2wc2A13 LEU 137 H 0.09 0.14 -0.41 -0.55 8.37 7.65 2wc2A13 LEU 137 HA 0.04 0.02 0.40 -0.75 4.35 4.05 2wc2A13 LEU 137 HB2 -0.00 0.02 -0.09 -0.04 1.64 1.52 2wc2A13 LEU 137 HB3 0.01 0.33 0.25 -0.04 1.64 2.19 2wc2A13 LEU 137 HG 0.02 -0.14 0.01 -0.04 1.64 1.49 2wc2A13 LEU 137 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2wc2A13 LEU 137 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2wc2A13 ASP 138 H 0.05 0.33 0.22 -0.55 8.40 8.46 2wc2A13 ASP 138 HA 0.06 0.16 0.35 -0.75 4.63 4.44 2wc2A13 ASP 138 HB2 0.04 0.19 0.04 -0.04 2.71 2.93 2wc2A13 ASP 138 HB3 0.02 -0.16 -0.01 -0.04 2.70 2.51 2wc2A13 VAL 139 H 0.03 0.15 -0.28 -0.55 8.24 7.58 2wc2A13 VAL 139 HA 0.02 -0.13 0.18 -0.75 4.13 3.44 2wc2A13 VAL 139 HB 0.01 0.09 -0.02 -0.04 2.12 2.17 2wc2A13 VAL 139 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 2wc2A13 VAL 139 HG23 0.01 -0.04 -0.03 -0.04 0.95 0.86 2wc2A13 THR 140 H 0.03 0.30 -0.59 -0.55 8.28 7.46 2wc2A13 THR 140 HA 0.02 -0.04 0.41 -0.75 4.39 4.03 2wc2A13 THR 140 HB 0.03 0.06 0.21 -0.04 4.32 4.58 2wc2A13 THR 140 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2wc2A13 GLY 141 H 0.01 0.19 0.43 -0.55 8.43 8.52 2wc2A13 GLY 141 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 2wc2A13 GLY 141 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 2wc2A13 ARG 142 H 0.02 0.22 -1.16 -0.55 8.46 6.98 2wc2A13 ARG 142 HA 0.01 0.13 0.30 -0.75 4.34 4.03 2wc2A13 ARG 142 HB2 0.02 0.68 -0.08 -0.04 1.90 2.48 2wc2A13 ARG 142 HB3 0.01 -0.31 -0.23 -0.04 1.80 1.23 2wc2A13 ARG 142 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.47 2wc2A13 ARG 142 HG3 0.01 -0.12 -0.33 -0.04 1.67 1.19 2wc2A13 ARG 142 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 2wc2A13 ARG 142 HD3 0.01 0.14 -0.03 -0.04 3.22 3.29 2wc2A13 ILE 143 H 0.01 0.14 -0.07 -0.55 8.25 7.78 2wc2A13 ILE 143 HA 0.01 0.03 0.25 -0.75 4.18 3.72 2wc2A13 ILE 143 HB 0.01 -0.07 0.05 -0.04 1.89 1.84 2wc2A13 ILE 143 HG12 0.01 -0.02 0.06 -0.04 1.49 1.50 2wc2A13 ILE 143 HG13 0.01 0.10 0.08 -0.04 1.21 1.36 2wc2A13 ILE 143 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2wc2A13 ILE 143 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 2wc2A13 ALA 144 H 0.01 0.19 -0.17 -0.55 8.40 7.88 2wc2A13 ALA 144 HA 0.01 0.04 0.35 -0.75 4.34 3.98 2wc2A13 ALA 144 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 2wc2A13 GLN 145 H 0.01 0.42 -0.27 -0.55 8.47 8.09 2wc2A13 GLN 145 HA 0.01 0.02 0.36 -0.75 4.36 4.00 2wc2A13 GLN 145 HB2 0.01 0.34 0.28 -0.04 2.15 2.74 2wc2A13 GLN 145 HB3 0.01 -0.06 0.04 -0.04 2.02 1.96 2wc2A13 GLN 145 HG2 0.01 -0.09 0.05 -0.04 2.40 2.33 2wc2A13 GLN 145 HG3 0.01 0.08 0.06 -0.04 2.39 2.49 2wc2A13 GLN 145 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 2wc2A13 GLN 145 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2wc2A13 THR 146 H 0.01 0.50 -0.26 -0.55 8.28 7.98 2wc2A13 THR 146 HA 0.01 0.15 0.51 -0.75 4.39 4.31 2wc2A13 THR 146 HB 0.02 0.07 -0.02 -0.04 4.32 4.34 2wc2A13 THR 146 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.16 2wc2A13 LEU 147 H 0.01 0.33 -0.52 -0.55 8.37 7.64 2wc2A13 LEU 147 HA 0.00 0.08 0.38 -0.75 4.35 4.06 2wc2A13 LEU 147 HB2 0.00 0.11 0.03 -0.04 1.64 1.74 2wc2A13 LEU 147 HB3 -0.01 0.00 0.00 -0.04 1.64 1.60 2wc2A13 LEU 147 HG 0.00 0.18 0.22 -0.04 1.64 2.00 2wc2A13 LEU 147 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 2wc2A13 LEU 147 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.70 2wc2A13 LEU 148 H 0.01 0.26 -0.23 -0.55 8.37 7.86 2wc2A13 LEU 148 HA 0.01 0.14 0.50 -0.75 4.35 4.24 2wc2A13 LEU 148 HB2 0.01 0.14 -0.00 -0.04 1.64 1.74 2wc2A13 LEU 148 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 2wc2A13 LEU 148 HG 0.01 0.18 0.10 -0.04 1.64 1.89 2wc2A13 LEU 148 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2wc2A13 LEU 148 HD23 0.01 -0.08 -0.06 -0.04 0.89 0.72 2wc2A13 ASN 149 H 0.01 0.13 -0.64 -0.55 8.53 7.49 2wc2A13 ASN 149 HA 0.01 0.10 0.52 -0.75 4.76 4.64 2wc2A13 ASN 149 HB2 0.01 0.04 0.18 -0.04 2.88 3.08 2wc2A13 ASN 149 HB3 0.02 0.12 0.04 -0.04 2.79 2.93 2wc2A13 ASN 149 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2wc2A13 ASN 149 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2wc2A13 LEU 150 H 0.01 0.23 -0.63 -0.55 8.37 7.43 2wc2A13 LEU 150 HA 0.01 0.01 0.51 -0.75 4.35 4.13 2wc2A13 LEU 150 HB2 -0.00 0.32 0.12 -0.04 1.64 2.03 2wc2A13 LEU 150 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2wc2A13 LEU 150 HG 0.03 0.03 -0.06 -0.04 1.64 1.60 2wc2A13 LEU 150 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2wc2A13 LEU 150 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.76 2wc2A13 ALA 151 H 0.01 0.32 -0.88 -0.55 8.40 7.31 2wc2A13 ALA 151 HA 0.00 0.13 0.57 -0.75 4.34 4.29 2wc2A13 ALA 151 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2wc2A13 LYS 152 H 0.01 0.05 -0.58 -0.55 8.42 7.35 2wc2A13 LYS 152 HA 0.01 0.12 0.68 -0.75 4.32 4.38 2wc2A13 LYS 152 HB2 0.01 0.16 0.08 -0.04 1.87 2.08 2wc2A13 LYS 152 HB3 0.01 -0.06 0.09 -0.04 1.79 1.78 2wc2A13 LYS 152 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2wc2A13 LYS 152 HG3 0.01 0.21 0.02 -0.04 1.46 1.66 2wc2A13 LYS 152 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2wc2A13 LYS 152 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 2wc2A13 LYS 152 HE2 0.01 0.02 -0.13 -0.04 2.99 2.85 2wc2A13 LYS 152 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2wc2A13 GLN 153 H 0.01 0.11 -0.31 -0.55 8.47 7.73 2wc2A13 GLN 153 HA 0.01 0.21 0.78 -0.75 4.36 4.60 2wc2A13 GLN 153 HB2 0.01 -0.18 0.03 -0.04 2.15 1.97 2wc2A13 GLN 153 HB3 0.02 0.01 0.12 -0.04 2.02 2.12 2wc2A13 GLN 153 HG2 0.02 0.05 -0.04 -0.04 2.40 2.39 2wc2A13 GLN 153 HG3 0.02 0.01 0.21 -0.04 2.39 2.59 2wc2A13 GLN 153 HE21 0.04 0.08 -0.46 -0.04 6.97 6.59 2wc2A13 GLN 153 HE22 0.10 -0.07 -0.11 -0.04 7.69 7.57 2wc2A13 PRO 154 HA -0.00 0.13 0.34 -0.51 4.44 4.40 2wc2A13 PRO 154 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 2wc2A13 PRO 154 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2wc2A13 PRO 154 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2wc2A13 PRO 154 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2wc2A13 PRO 154 HD2 0.01 0.06 0.21 -0.04 3.68 3.93 2wc2A13 PRO 154 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2wc2A13 ASP 155 H -0.01 -0.02 -0.80 -0.55 8.40 7.02 2wc2A13 ASP 155 HA -0.03 0.04 0.45 -0.75 4.63 4.34 2wc2A13 ASP 155 HB2 -0.02 0.07 0.03 -0.04 2.71 2.74 2wc2A13 ASP 155 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.60 2wc2A13 ALA 156 H -0.01 0.39 -0.13 -0.55 8.40 8.11 2wc2A13 ALA 156 HA -0.01 0.22 0.32 -0.75 4.34 4.11 2wc2A13 ALA 156 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2wc2A13 MET 157 H -0.02 0.94 0.39 -0.55 8.47 9.24 2wc2A13 MET 157 HA -0.00 0.17 0.89 -0.75 4.52 4.82 2wc2A13 MET 157 HB2 -0.03 0.14 0.13 -0.04 2.15 2.35 2wc2A13 MET 157 HB3 -0.03 -0.17 0.15 -0.04 2.03 1.94 2wc2A13 MET 157 HG2 -0.01 0.09 0.05 -0.04 2.63 2.72 2wc2A13 MET 157 HG3 -0.02 0.02 0.03 -0.04 2.56 2.54 2wc2A13 MET 157 HE3 -0.04 -0.00 -0.02 -0.04 2.10 2.00 2wc2A13 THR 158 H 0.01 0.23 0.09 -0.55 8.28 8.06 2wc2A13 THR 158 HA 0.05 0.06 0.58 -0.75 4.39 4.32 2wc2A13 THR 158 HB 0.01 -0.01 -0.01 -0.04 4.32 4.28 2wc2A13 THR 158 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 2wc2A13 HIS 159 H 0.05 0.37 0.37 -0.55 8.41 8.66 2wc2A13 HIS 159 HA -0.02 0.10 0.56 -0.75 4.63 4.52 2wc2A13 HIS 159 HB2 -0.04 -0.01 0.14 -0.04 3.26 3.31 2wc2A13 HIS 159 HB3 -0.03 0.09 -0.23 -0.04 3.20 2.98 2wc2A13 HIS 159 HD2 -0.02 0.20 -0.12 -0.04 6.97 6.98 2wc2A13 HIS 159 HE1 0.02 0.02 -0.15 -0.04 7.75 7.60 2wc2A13 PRO 160 HA -0.12 0.08 0.34 -0.51 4.44 4.22 2wc2A13 PRO 160 HB2 -0.08 0.04 0.25 -0.04 2.28 2.45 2wc2A13 PRO 160 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 2wc2A13 PRO 160 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 2wc2A13 PRO 160 HG3 0.00 0.04 0.10 -0.04 2.03 2.12 2wc2A13 PRO 160 HD2 0.13 0.11 0.22 -0.04 3.68 4.09 2wc2A13 PRO 160 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2wc2A13 ASP 161 H -0.41 0.78 0.27 -0.55 8.40 8.49 2wc2A13 ASP 161 HA -0.06 0.05 0.49 -0.75 4.63 4.35 2wc2A13 ASP 161 HB2 -0.03 0.11 0.12 -0.04 2.71 2.87 2wc2A13 ASP 161 HB3 -0.51 -0.10 -0.47 -0.04 2.70 1.59 2wc2A13 GLY 162 H -0.29 0.26 0.26 -0.55 8.43 8.12 2wc2A13 GLY 162 HA2 0.09 -0.01 0.35 -0.51 4.01 3.93 2wc2A13 GLY 162 HA3 0.07 0.22 0.47 -0.51 4.01 4.25 2wc2A13 MET 163 H 0.05 0.39 0.15 -0.55 8.47 8.50 2wc2A13 MET 163 HA 0.07 0.40 0.92 -0.75 4.52 5.16 2wc2A13 MET 163 HB2 0.02 0.05 -0.14 -0.04 2.15 2.03 2wc2A13 MET 163 HB3 0.03 -0.06 -0.32 -0.04 2.03 1.63 2wc2A13 MET 163 HG2 0.02 0.02 -0.05 -0.04 2.63 2.59 2wc2A13 MET 163 HG3 0.03 -0.12 -0.17 -0.04 2.56 2.26 2wc2A13 MET 163 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2wc2A13 GLN 164 H 0.00 0.48 0.15 -0.55 8.47 8.56 2wc2A13 GLN 164 HA -0.03 0.47 0.78 -0.75 4.36 4.82 2wc2A13 GLN 164 HB2 -0.07 -0.19 -0.17 -0.04 2.15 1.68 2wc2A13 GLN 164 HB3 -0.07 -0.06 -0.64 -0.04 2.02 1.22 2wc2A13 GLN 164 HG2 -0.05 0.00 -0.13 -0.04 2.40 2.18 2wc2A13 GLN 164 HG3 -0.08 0.10 -0.02 -0.04 2.39 2.35 2wc2A13 GLN 164 HE21 -0.23 0.10 -0.07 -0.04 6.97 6.73 2wc2A13 GLN 164 HE22 -0.39 -0.03 -0.06 -0.04 7.69 7.17 2wc2A13 ILE 165 H -0.05 0.17 0.03 -0.55 8.25 7.85 2wc2A13 ILE 165 HA -0.05 0.13 0.45 -0.75 4.18 3.95 2wc2A13 ILE 165 HB -0.04 -0.07 -0.10 -0.04 1.89 1.63 2wc2A13 ILE 165 HG12 -0.02 0.11 -0.32 -0.04 1.49 1.22 2wc2A13 ILE 165 HG13 -0.03 -0.16 -0.82 -0.04 1.21 0.17 2wc2A13 ILE 165 HG23 -0.03 0.05 -0.18 -0.04 0.93 0.72 2wc2A13 ILE 165 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.78 2wc2A13 LYS 166 H -0.07 0.22 0.15 -0.55 8.42 8.16 2wc2A13 LYS 166 HA -0.05 0.04 1.02 -0.75 4.32 4.57 2wc2A13 LYS 166 HB2 -0.06 -0.02 -0.12 -0.04 1.87 1.63 2wc2A13 LYS 166 HB3 -0.05 -0.08 -0.33 -0.04 1.79 1.29 2wc2A13 LYS 166 HG2 -0.06 -0.03 0.09 -0.04 1.46 1.41 2wc2A13 LYS 166 HG3 -0.07 0.02 0.13 -0.04 1.46 1.50 2wc2A13 LYS 166 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.60 2wc2A13 LYS 166 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.53 2wc2A13 LYS 166 HE2 -0.06 0.03 0.01 -0.04 2.99 2.92 2wc2A13 LYS 166 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 2wc2A13 ILE 167 H -0.04 0.37 0.28 -0.55 8.25 8.31 2wc2A13 ILE 167 HA -0.07 0.15 0.99 -0.75 4.18 4.50 2wc2A13 ILE 167 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 2wc2A13 ILE 167 HG12 -0.04 0.12 -0.19 -0.04 1.49 1.34 2wc2A13 ILE 167 HG13 -0.03 -0.00 0.16 -0.04 1.21 1.30 2wc2A13 ILE 167 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 2wc2A13 ILE 167 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2wc2A13 THR 168 H -0.05 0.17 0.08 -0.55 8.28 7.93 2wc2A13 THR 168 HA -0.02 0.16 0.61 -0.75 4.39 4.39 2wc2A13 THR 168 HB -0.02 -0.20 0.12 -0.04 4.32 4.18 2wc2A13 THR 168 HG23 -0.03 0.05 0.06 -0.04 1.22 1.25 2wc2A13 ARG 169 H -0.01 0.20 0.21 -0.55 8.46 8.31 2wc2A13 ARG 169 HA -0.00 0.14 0.47 -0.75 4.34 4.20 2wc2A13 ARG 169 HB2 -0.00 -0.09 -0.00 -0.04 1.90 1.76 2wc2A13 ARG 169 HB3 -0.00 0.06 0.05 -0.04 1.80 1.86 2wc2A13 ARG 169 HG2 -0.01 0.11 0.03 -0.04 1.67 1.76 2wc2A13 ARG 169 HG3 -0.01 0.05 0.14 -0.04 1.67 1.81 2wc2A13 ARG 169 HD2 -0.01 -0.18 0.09 -0.04 3.22 3.08 2wc2A13 ARG 169 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2wc2A13 GLN 170 H -0.01 0.12 -0.23 -0.55 8.47 7.81 2wc2A13 GLN 170 HA 0.00 0.03 0.49 -0.75 4.36 4.14 2wc2A13 GLN 170 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.10 2wc2A13 GLN 170 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 2wc2A13 GLN 170 HG2 -0.01 0.10 0.01 -0.04 2.40 2.46 2wc2A13 GLN 170 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 2wc2A13 GLN 170 HE21 -0.01 0.08 0.01 -0.04 6.97 7.01 2wc2A13 GLN 170 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 2wc2A13 GLU 171 H 0.01 0.51 -0.38 -0.55 8.60 8.20 2wc2A13 GLU 171 HA 0.06 0.14 0.27 -0.75 4.29 4.00 2wc2A13 GLU 171 HB2 0.03 0.09 0.07 -0.04 2.09 2.25 2wc2A13 GLU 171 HB3 0.15 0.05 -0.01 -0.04 1.99 2.14 2wc2A13 GLU 171 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.18 2wc2A13 GLU 171 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 2wc2A13 ILE 172 H 0.01 -0.01 -0.34 -0.55 8.25 7.36 2wc2A13 ILE 172 HA 0.02 0.06 0.26 -0.75 4.18 3.76 2wc2A13 ILE 172 HB 0.01 0.12 0.11 -0.04 1.89 2.09 2wc2A13 ILE 172 HG12 0.01 0.04 0.11 -0.04 1.49 1.60 2wc2A13 ILE 172 HG13 0.00 0.04 -0.02 -0.04 1.21 1.19 2wc2A13 ILE 172 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 2wc2A13 ILE 172 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2wc2A13 GLY 173 H 0.01 0.32 -0.41 -0.55 8.43 7.81 2wc2A13 GLY 173 HA2 0.01 -0.22 0.23 -0.51 4.01 3.52 2wc2A13 GLY 173 HA3 0.01 0.44 0.38 -0.51 4.01 4.33 2wc2A13 GLN 174 H 0.01 0.21 -0.62 -0.55 8.47 7.52 2wc2A13 GLN 174 HA 0.00 0.11 0.68 -0.75 4.36 4.39 2wc2A13 GLN 174 HB2 0.01 0.13 0.13 -0.04 2.15 2.38 2wc2A13 GLN 174 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 2wc2A13 GLN 174 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 2wc2A13 GLN 174 HG3 0.00 -0.07 0.04 -0.04 2.39 2.33 2wc2A13 GLN 174 HE21 0.01 0.06 -0.46 -0.04 6.97 6.53 2wc2A13 GLN 174 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 2wc2A13 ILE 175 H 0.01 0.26 -0.03 -0.55 8.25 7.94 2wc2A13 ILE 175 HA -0.02 0.21 0.56 -0.75 4.18 4.17 2wc2A13 ILE 175 HB 0.01 -0.14 0.06 -0.04 1.89 1.78 2wc2A13 ILE 175 HG12 -0.07 0.07 -0.10 -0.04 1.49 1.36 2wc2A13 ILE 175 HG13 0.01 0.13 0.02 -0.04 1.21 1.32 2wc2A13 ILE 175 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.73 2wc2A13 ILE 175 HD13 0.10 -0.06 -0.21 -0.04 0.88 0.66 2wc2A13 VAL 176 H 0.01 0.46 0.18 -0.55 8.24 8.35 2wc2A13 VAL 176 HA 0.01 0.09 0.36 -0.75 4.13 3.83 2wc2A13 VAL 176 HB 0.01 0.03 0.09 -0.04 2.12 2.22 2wc2A13 VAL 176 HG13 0.02 -0.05 -0.09 -0.04 0.97 0.80 2wc2A13 VAL 176 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2wc2A13 GLY 177 H 0.01 0.18 -0.41 -0.55 8.43 7.66 2wc2A13 GLY 177 HA2 0.02 0.19 0.98 -0.51 4.01 4.68 2wc2A13 GLY 177 HA3 0.01 0.12 0.17 -0.51 4.01 3.80 2wc2A13 CYS 178 H 0.01 0.05 -0.02 -0.55 8.50 7.99 2wc2A13 CYS 178 HA 0.01 0.26 0.97 -0.75 4.58 5.06 2wc2A13 CYS 178 HB2 0.01 -0.08 0.06 -0.04 2.97 2.92 2wc2A13 CYS 178 HB3 0.01 -0.13 0.13 -0.04 2.97 2.93 2wc2A13 SER 179 H 0.00 0.14 0.22 -0.55 8.46 8.27 2wc2A13 SER 179 HA 0.00 0.24 0.38 -0.75 4.49 4.36 2wc2A13 SER 179 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2wc2A13 SER 179 HB3 0.00 0.17 0.13 -0.04 3.93 4.20 2wc2A13 ARG 180 H 0.00 0.25 0.10 -0.55 8.46 8.26 2wc2A13 ARG 180 HA 0.00 0.10 0.35 -0.75 4.34 4.04 2wc2A13 ARG 180 HB2 -0.00 0.08 0.03 -0.04 1.90 1.97 2wc2A13 ARG 180 HB3 -0.00 -0.09 -0.17 -0.04 1.80 1.50 2wc2A13 ARG 180 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 2wc2A13 ARG 180 HG3 0.00 -0.00 0.04 -0.04 1.67 1.66 2wc2A13 ARG 180 HD2 0.00 -0.10 -0.11 -0.04 3.22 2.97 2wc2A13 ARG 180 HD3 -0.00 0.06 -0.09 -0.04 3.22 3.15 2wc2A13 GLU 181 H 0.00 0.22 -1.68 -0.55 8.60 6.60 2wc2A13 GLU 181 HA -0.00 0.32 0.88 -0.75 4.29 4.74 2wc2A13 GLU 181 HB2 0.00 -0.02 -0.10 -0.04 2.09 1.93 2wc2A13 GLU 181 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2wc2A13 GLU 181 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 2wc2A13 GLU 181 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.31 2wc2A13 THR 182 H 0.00 0.16 0.09 -0.55 8.28 7.99 2wc2A13 THR 182 HA 0.00 0.21 0.60 -0.75 4.39 4.45 2wc2A13 THR 182 HB 0.01 0.01 0.03 -0.04 4.32 4.33 2wc2A13 THR 182 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 2wc2A13 VAL 183 H 0.00 0.30 0.01 -0.55 8.24 8.00 2wc2A13 VAL 183 HA 0.00 0.08 0.41 -0.75 4.13 3.87 2wc2A13 VAL 183 HB 0.00 0.26 0.02 -0.04 2.12 2.36 2wc2A13 VAL 183 HG13 0.00 0.02 -0.28 -0.04 0.97 0.68 2wc2A13 VAL 183 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 2wc2A13 GLY 184 H 0.00 -0.12 -1.39 -0.55 8.43 6.37 2wc2A13 GLY 184 HA2 -0.00 0.23 0.26 -0.51 4.01 3.99 2wc2A13 GLY 184 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.85 2wc2A13 ARG 185 H 0.00 0.46 -0.80 -0.55 8.46 7.57 2wc2A13 ARG 185 HA 0.00 0.08 0.31 -0.75 4.34 3.97 2wc2A13 ARG 185 HB2 0.00 0.23 0.21 -0.04 1.90 2.30 2wc2A13 ARG 185 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 2wc2A13 ARG 185 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 2wc2A13 ARG 185 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2wc2A13 ARG 185 HD2 0.00 0.12 0.24 -0.04 3.22 3.55 2wc2A13 ARG 185 HD3 0.00 -0.03 0.06 -0.04 3.22 3.21 2wc2A13 ILE 186 H 0.00 0.14 -0.34 -0.55 8.25 7.51 2wc2A13 ILE 186 HA 0.00 0.10 0.26 -0.75 4.18 3.79 2wc2A13 ILE 186 HB 0.00 0.02 0.16 -0.04 1.89 2.03 2wc2A13 ILE 186 HG12 0.01 -0.00 0.01 -0.04 1.49 1.47 2wc2A13 ILE 186 HG13 0.01 0.04 -0.02 -0.04 1.21 1.19 2wc2A13 ILE 186 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2wc2A13 ILE 186 HD13 0.01 0.04 0.03 -0.04 0.88 0.92 2wc2A13 LEU 187 H -0.00 0.74 -0.05 -0.55 8.37 8.51 2wc2A13 LEU 187 HA -0.01 0.03 0.37 -0.75 4.35 3.98 2wc2A13 LEU 187 HB2 -0.00 0.08 0.06 -0.04 1.64 1.74 2wc2A13 LEU 187 HB3 -0.01 0.01 0.09 -0.04 1.64 1.70 2wc2A13 LEU 187 HG -0.00 0.10 -0.01 -0.04 1.64 1.68 2wc2A13 LEU 187 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2wc2A13 LEU 187 HD23 -0.00 -0.05 -0.21 -0.04 0.89 0.59 2wc2A13 LYS 188 H -0.00 0.12 -1.10 -0.55 8.42 6.88 2wc2A13 LYS 188 HA -0.01 0.05 0.51 -0.75 4.32 4.12 2wc2A13 LYS 188 HB2 -0.00 0.38 0.21 -0.04 1.87 2.41 2wc2A13 LYS 188 HB3 -0.00 0.09 0.13 -0.04 1.79 1.96 2wc2A13 LYS 188 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.44 2wc2A13 LYS 188 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2wc2A13 LYS 188 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2wc2A13 LYS 188 HD3 -0.00 0.03 -0.16 -0.04 1.68 1.50 2wc2A13 LYS 188 HE2 -0.01 -0.05 0.13 -0.04 2.99 3.02 2wc2A13 LYS 188 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 2wc2A13 MET 189 H -0.00 0.26 -0.18 -0.55 8.47 8.00 2wc2A13 MET 189 HA 0.00 0.12 0.38 -0.75 4.52 4.27 2wc2A13 MET 189 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 2wc2A13 MET 189 HB3 0.00 0.12 0.08 -0.04 2.03 2.19 2wc2A13 MET 189 HG2 0.01 0.18 0.02 -0.04 2.63 2.79 2wc2A13 MET 189 HG3 0.01 -0.22 -0.49 -0.04 2.56 1.82 2wc2A13 MET 189 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.97 2wc2A13 LEU 190 H -0.00 0.43 -0.30 -0.55 8.37 7.96 2wc2A13 LEU 190 HA 0.00 -0.13 0.41 -0.75 4.35 3.87 2wc2A13 LEU 190 HB2 -0.02 0.24 0.08 -0.04 1.64 1.90 2wc2A13 LEU 190 HB3 -0.02 -0.10 -0.04 -0.04 1.64 1.45 2wc2A13 LEU 190 HG -0.00 0.17 0.13 -0.04 1.64 1.90 2wc2A13 LEU 190 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2wc2A13 LEU 190 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.70 2wc2A13 GLU 191 H -0.01 0.40 -0.19 -0.55 8.60 8.26 2wc2A13 GLU 191 HA -0.04 0.07 0.60 -0.75 4.29 4.17 2wc2A13 GLU 191 HB2 -0.03 0.01 0.20 -0.04 2.09 2.24 2wc2A13 GLU 191 HB3 -0.02 0.10 0.08 -0.04 1.99 2.10 2wc2A13 GLU 191 HG2 -0.05 0.01 0.19 -0.04 2.34 2.44 2wc2A13 GLU 191 HG3 -0.06 0.07 0.22 -0.04 2.34 2.53 2wc2A13 ASP 192 H -0.00 0.12 -0.76 -0.55 8.40 7.21 2wc2A13 ASP 192 HA 0.00 0.16 0.69 -0.75 4.63 4.73 2wc2A13 ASP 192 HB2 0.00 -0.03 0.21 -0.04 2.71 2.86 2wc2A13 ASP 192 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 2wc2A13 GLN 193 H 0.02 0.15 -0.52 -0.55 8.47 7.58 2wc2A13 GLN 193 HA 0.07 0.54 0.53 -0.75 4.36 4.74 2wc2A13 GLN 193 HB2 0.06 0.15 -0.25 -0.04 2.15 2.07 2wc2A13 GLN 193 HB3 0.10 -0.07 0.28 -0.04 2.02 2.29 2wc2A13 GLN 193 HG2 0.24 -0.07 0.02 -0.04 2.40 2.56 2wc2A13 GLN 193 HG3 0.23 0.12 0.24 -0.04 2.39 2.95 2wc2A13 GLN 193 HE21 0.01 0.03 -0.03 -0.04 6.97 6.95 2wc2A13 GLN 193 HE22 0.07 -0.04 -0.06 -0.04 7.69 7.62 2wc2A13 ASN 194 H 0.02 0.48 -0.15 -0.55 8.53 8.33 2wc2A13 ASN 194 HA 0.02 0.20 0.58 -0.75 4.76 4.81 2wc2A13 ASN 194 HB2 0.01 0.05 -0.01 -0.04 2.88 2.90 2wc2A13 ASN 194 HB3 0.01 -0.10 -0.03 -0.04 2.79 2.63 2wc2A13 ASN 194 HD21 0.01 0.08 -0.01 -0.04 7.03 7.07 2wc2A13 ASN 194 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70 2wc2A13 LEU 195 H 0.03 -0.09 -0.27 -0.55 8.37 7.50 2wc2A13 LEU 195 HA 0.03 0.21 0.74 -0.75 4.35 4.57 2wc2A13 LEU 195 HB2 0.01 -0.01 -0.34 -0.04 1.64 1.26 2wc2A13 LEU 195 HB3 0.01 -0.05 -0.11 -0.04 1.64 1.45 2wc2A13 LEU 195 HG 0.02 0.05 0.09 -0.04 1.64 1.76 2wc2A13 LEU 195 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2wc2A13 LEU 195 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 2wc2A13 ILE 196 H 0.03 -0.04 0.08 -0.55 8.25 7.77 2wc2A13 ILE 196 HA 0.05 0.14 0.63 -0.75 4.18 4.25 2wc2A13 ILE 196 HB -0.04 0.40 0.32 -0.04 1.89 2.53 2wc2A13 ILE 196 HG12 -0.01 -0.09 -0.12 -0.04 1.49 1.23 2wc2A13 ILE 196 HG13 -0.03 -0.00 -0.07 -0.04 1.21 1.07 2wc2A13 ILE 196 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 2wc2A13 ILE 196 HD13 -0.03 0.06 -0.14 -0.04 0.88 0.73 2wc2A13 SER 197 H -0.09 0.29 0.06 -0.55 8.46 8.18 2wc2A13 SER 197 HA -0.05 0.32 0.54 -0.75 4.49 4.55 2wc2A13 SER 197 HB2 -0.26 0.02 -0.02 -0.04 3.95 3.65 2wc2A13 SER 197 HB3 -0.06 0.15 0.06 -0.04 3.93 4.04 2wc2A13 ALA 198 H -0.05 0.28 -0.22 -0.55 8.40 7.86 2wc2A13 ALA 198 HA -0.05 0.02 0.99 -0.75 4.34 4.55 2wc2A13 ALA 198 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.25 2wc2A13 HIS 199 H 0.02 0.43 0.11 -0.55 8.41 8.42 2wc2A13 HIS 199 HA -0.05 0.13 0.69 -0.75 4.63 4.65 2wc2A13 HIS 199 HB2 -0.13 0.03 0.04 -0.04 3.26 3.17 2wc2A13 HIS 199 HB3 -0.11 -0.08 0.20 -0.04 3.20 3.17 2wc2A13 HIS 199 HD2 -0.05 -0.04 -0.09 -0.04 6.97 6.74 2wc2A13 HIS 199 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 2wc2A13 GLY 200 H -0.04 0.53 -0.14 -0.55 8.43 8.24 2wc2A13 GLY 200 HA2 0.02 0.05 0.67 -0.51 4.01 4.24 2wc2A13 GLY 200 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 2wc2A13 LYS 201 H -0.01 0.18 0.15 -0.55 8.42 8.19 2wc2A13 LYS 201 HA -0.02 0.23 0.72 -0.75 4.32 4.49 2wc2A13 LYS 201 HB2 -0.03 -0.07 -0.03 -0.04 1.87 1.70 2wc2A13 LYS 201 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 2wc2A13 LYS 201 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 2wc2A13 LYS 201 HG3 -0.04 -0.05 -0.31 -0.04 1.46 1.02 2wc2A13 LYS 201 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 2wc2A13 LYS 201 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.51 2wc2A13 LYS 201 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2wc2A13 LYS 201 HE3 -0.02 0.04 0.01 -0.04 2.99 2.97 2wc2A13 THR 202 H -0.02 0.19 -0.14 -0.55 8.28 7.76 2wc2A13 THR 202 HA -0.05 -0.03 0.47 -0.75 4.39 4.03 2wc2A13 THR 202 HB -0.07 -0.00 -0.09 -0.04 4.32 4.11 2wc2A13 THR 202 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.01 2wc2A13 ILE 203 H -0.05 0.50 0.10 -0.55 8.25 8.26 2wc2A13 ILE 203 HA -0.04 0.04 0.76 -0.75 4.18 4.18 2wc2A13 ILE 203 HB -0.03 0.18 0.26 -0.04 1.89 2.25 2wc2A13 ILE 203 HG12 -0.03 -0.04 -0.13 -0.04 1.49 1.24 2wc2A13 ILE 203 HG13 -0.03 0.08 -0.15 -0.04 1.21 1.07 2wc2A13 ILE 203 HG23 -0.03 0.02 -0.29 -0.04 0.93 0.59 2wc2A13 ILE 203 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 2wc2A13 VAL 204 H -0.09 0.45 0.25 -0.55 8.24 8.30 2wc2A13 VAL 204 HA -0.06 0.20 0.52 -0.75 4.13 4.04 2wc2A13 VAL 204 HB -0.21 0.43 0.14 -0.04 2.12 2.43 2wc2A13 VAL 204 HG13 -0.28 -0.07 -0.49 -0.04 0.97 0.09 2wc2A13 VAL 204 HG23 -0.03 -0.02 -0.30 -0.04 0.95 0.55 2wc2A13 VAL 205 H -0.04 0.56 -0.03 -0.55 8.24 8.18 2wc2A13 VAL 205 HA -0.03 0.15 0.83 -0.75 4.13 4.33 2wc2A13 VAL 205 HB 0.02 -0.05 0.02 -0.04 2.12 2.06 2wc2A13 VAL 205 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.75 2wc2A13 VAL 205 HG23 -0.00 0.02 0.10 -0.04 0.95 1.03 2wc2A13 TYR 206 H -0.07 0.21 -0.12 -0.55 8.29 7.75 2wc2A13 TYR 206 HA 0.03 0.16 0.60 -0.75 4.56 4.60 2wc2A13 TYR 206 HB2 0.02 -0.14 0.12 -0.04 3.06 3.01 2wc2A13 TYR 206 HB3 0.01 0.08 -0.06 -0.04 2.98 2.98 2wc2A13 TYR 206 HD2 0.02 0.14 0.01 -0.04 7.15 7.29 2wc2A13 TYR 206 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 2wc2A13 GLY 207 H 0.16 -0.12 -0.01 -0.55 8.43 7.91 2wc2A13 GLY 207 HA2 0.07 0.12 0.39 -0.51 4.01 4.07 2wc2A13 GLY 207 HA3 0.06 0.11 0.23 -0.51 4.01 3.90 2wc2A13 THR 208 H 0.07 -0.11 0.09 -0.55 8.28 7.78 2wc2A13 THR 208 HA 0.03 0.23 0.80 -0.75 4.39 4.69 2wc2A13 THR 208 HB 0.05 -0.01 0.04 -0.04 4.32 4.36 2wc2A13 THR 208 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2wc2A13 ARG 209 H 0.06 0.14 0.11 -0.55 8.46 8.22 2wc2A13 ARG 209 HA 0.02 0.18 0.35 -0.75 4.34 4.14 2wc2A13 ARG 209 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 2wc2A13 ARG 209 HB3 0.02 0.14 -0.21 -0.04 1.80 1.71 2wc2A13 ARG 209 HG2 0.04 -0.11 -0.04 -0.04 1.67 1.52 2wc2A13 ARG 209 HG3 0.03 0.34 0.20 -0.04 1.67 2.20 2wc2A13 ARG 209 HD2 0.02 -0.08 0.04 -0.04 3.22 3.16 2wc2A13 ARG 209 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16