============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 16 1.000 100.254 134.027 65.970 -99.200 -91.000 HIS 21 0.900 104.790 148.210 59.143 -99.200 -91.000 TYR 23 0.840 111.832 144.069 60.138 -99.200 -91.000 HIS 29 0.900 127.853 139.702 50.615 -99.200 -91.000 HIS 47 0.900 118.758 149.887 65.905 -99.200 -91.000 PHE 60 1.000 128.714 149.827 46.835 -99.200 -91.000 PHE 118 1.000 125.181 129.035 55.672 -99.200 -91.000 HIS 131 0.900 141.504 128.920 50.585 -99.200 -91.000 PHE 169 1.000 115.904 141.330 76.416 -99.200 -91.000 HIS 176 0.900 105.420 145.793 75.038 -99.200 -91.000 HIS 177 0.900 109.196 149.306 75.013 -99.200 -91.000 TRP 186 1.040 107.579 138.193 75.553 -99.200 -91.000 TRP6 186 1.020 106.981 140.064 76.895 -99.200 -91.000 HIS 199 0.900 100.647 122.720 74.859 -99.200 -91.000 PHE 201 1.000 103.681 118.889 77.269 -99.200 -91.000 HIS 208 0.900 100.285 116.329 86.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i56A1 GLY 1 HA2 -0.01 -0.16 0.14 -0.51 4.01 3.47 3i56A1 GLY 1 HA3 -0.02 0.11 0.24 -0.51 4.01 3.84 3i56A1 ARG 2 H -0.01 0.48 0.15 -0.55 8.46 8.53 3i56A1 ARG 2 HA -0.01 0.09 0.77 -0.75 4.34 4.43 3i56A1 ARG 2 HB2 0.00 0.01 -0.05 -0.04 1.90 1.83 3i56A1 ARG 2 HB3 0.00 -0.00 0.07 -0.04 1.80 1.83 3i56A1 ARG 2 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 3i56A1 ARG 2 HG3 -0.00 -0.03 -0.18 -0.04 1.67 1.42 3i56A1 ARG 2 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.08 3i56A1 ARG 2 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.03 3i56A1 ARG 3 H -0.01 0.04 0.11 -0.55 8.46 8.06 3i56A1 ARG 3 HA -0.03 0.08 0.47 -0.75 4.34 4.10 3i56A1 ARG 3 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 3i56A1 ARG 3 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.75 3i56A1 ARG 3 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 3i56A1 ARG 3 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.62 3i56A1 ARG 3 HD2 -0.03 0.02 0.01 -0.04 3.22 3.17 3i56A1 ARG 3 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 3i56A1 ILE 4 H -0.04 0.06 0.17 -0.55 8.25 7.89 3i56A1 ILE 4 HA 0.02 0.35 0.70 -0.75 4.18 4.49 3i56A1 ILE 4 HB 0.05 -0.13 0.22 -0.04 1.89 2.00 3i56A1 ILE 4 HG12 -0.07 0.07 0.10 -0.04 1.49 1.55 3i56A1 ILE 4 HG13 -0.04 -0.29 -0.10 -0.04 1.21 0.74 3i56A1 ILE 4 HG23 -0.12 0.15 0.11 -0.04 0.93 1.02 3i56A1 ILE 4 HD13 -0.11 0.03 -0.07 -0.04 0.88 0.69 3i56A1 GLN 5 H 0.06 0.22 0.19 -0.55 8.47 8.39 3i56A1 GLN 5 HA 0.03 0.11 0.38 -0.75 4.36 4.12 3i56A1 GLN 5 HB2 0.06 0.05 0.17 -0.04 2.15 2.39 3i56A1 GLN 5 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 3i56A1 GLN 5 HG2 0.18 -0.02 0.01 -0.04 2.40 2.53 3i56A1 GLN 5 HG3 0.19 0.02 0.06 -0.04 2.39 2.61 3i56A1 GLN 5 HE21 0.09 0.08 -0.01 -0.04 6.97 7.09 3i56A1 GLN 5 HE22 0.18 -0.02 -0.03 -0.04 7.69 7.78 3i56A1 GLY 6 H -0.01 0.11 -0.18 -0.55 8.43 7.80 3i56A1 GLY 6 HA2 -0.07 0.11 0.33 -0.51 4.01 3.87 3i56A1 GLY 6 HA3 -0.04 0.08 0.28 -0.51 4.01 3.83 3i56A1 GLN 7 H -0.07 0.38 -0.48 -0.55 8.47 7.75 3i56A1 GLN 7 HA -0.09 0.13 0.65 -0.75 4.36 4.30 3i56A1 GLN 7 HB2 -0.05 0.14 0.05 -0.04 2.15 2.25 3i56A1 GLN 7 HB3 -0.06 0.03 0.01 -0.04 2.02 1.96 3i56A1 GLN 7 HG2 -0.05 0.05 -0.08 -0.04 2.40 2.27 3i56A1 GLN 7 HG3 -0.06 -0.13 -0.13 -0.04 2.39 2.03 3i56A1 GLN 7 HE21 -0.04 0.06 0.00 -0.04 6.97 6.95 3i56A1 GLN 7 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 3i56A1 ARG 8 H -0.14 0.30 -0.12 -0.55 8.46 7.95 3i56A1 ARG 8 HA -0.11 0.08 0.46 -0.75 4.34 4.01 3i56A1 ARG 8 HB2 -0.09 0.09 0.14 -0.04 1.90 1.99 3i56A1 ARG 8 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 3i56A1 ARG 8 HG2 0.08 -0.02 -0.02 -0.04 1.67 1.67 3i56A1 ARG 8 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.62 3i56A1 ARG 8 HD2 -0.03 -0.06 -0.19 -0.04 3.22 2.90 3i56A1 ARG 8 HD3 0.02 -0.02 -0.25 -0.04 3.22 2.92 3i56A1 ARG 9 H -0.44 0.28 -0.28 -0.55 8.46 7.46 3i56A1 ARG 9 HA -1.43 0.01 0.28 -0.75 4.34 2.44 3i56A1 ARG 9 HB2 -0.27 0.09 0.10 -0.04 1.90 1.78 3i56A1 ARG 9 HB3 -0.20 0.05 -0.04 -0.04 1.80 1.56 3i56A1 ARG 9 HG2 -0.21 0.02 0.02 -0.04 1.67 1.47 3i56A1 ARG 9 HG3 -0.28 -0.00 -0.01 -0.04 1.67 1.34 3i56A1 ARG 9 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 3i56A1 ARG 9 HD3 -0.05 -0.04 0.04 -0.04 3.22 3.13 3i56A1 GLY 10 H -0.18 0.23 -0.23 -0.55 8.43 7.71 3i56A1 GLY 10 HA2 -0.08 0.05 0.26 -0.51 4.01 3.73 3i56A1 GLY 10 HA3 -0.08 0.05 0.28 -0.51 4.01 3.74 3i56A1 ARG 11 H -0.13 0.28 -0.60 -0.55 8.46 7.45 3i56A1 ARG 11 HA -0.03 0.03 0.36 -0.75 4.34 3.95 3i56A1 ARG 11 HB2 -0.04 0.20 0.08 -0.04 1.90 2.10 3i56A1 ARG 11 HB3 -0.00 -0.07 0.02 -0.04 1.80 1.71 3i56A1 ARG 11 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.60 3i56A1 ARG 11 HG3 -0.06 0.13 0.05 -0.04 1.67 1.75 3i56A1 ARG 11 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3i56A1 ARG 11 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 3i56A1 GLY 12 H -0.05 0.47 -0.28 -0.55 8.43 8.03 3i56A1 GLY 12 HA2 0.05 0.07 0.25 -0.51 4.01 3.87 3i56A1 GLY 12 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 3i56A1 THR 13 H 0.19 0.08 -0.07 -0.55 8.28 7.93 3i56A1 THR 13 HA 0.06 0.20 0.59 -0.75 4.39 4.50 3i56A1 THR 13 HB 0.09 -0.13 0.11 -0.04 4.32 4.35 3i56A1 THR 13 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 3i56A1 SER 14 H 0.03 0.13 0.12 -0.55 8.46 8.19 3i56A1 SER 14 HA -0.01 0.12 0.32 -0.75 4.49 4.17 3i56A1 SER 14 HB2 -0.02 0.01 0.14 -0.04 3.95 4.05 3i56A1 SER 14 HB3 -0.02 -0.08 0.15 -0.04 3.93 3.94 3i56A1 THR 15 H -0.07 0.00 -0.13 -0.55 8.28 7.53 3i56A1 THR 15 HA -0.17 0.10 0.23 -0.75 4.39 3.79 3i56A1 THR 15 HB -0.63 -0.04 -0.03 -0.04 4.32 3.57 3i56A1 THR 15 HG23 -0.51 0.01 -0.05 -0.04 1.22 0.63 3i56A1 PHE 16 H 0.05 0.11 -0.52 -0.55 8.34 7.44 3i56A1 PHE 16 HA 0.02 0.15 0.54 -0.75 4.62 4.57 3i56A1 PHE 16 HB2 0.01 0.00 0.00 -0.04 3.15 3.12 3i56A1 PHE 16 HB3 0.01 0.01 0.01 -0.04 3.06 3.05 3i56A1 PHE 16 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 3i56A1 PHE 16 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 3i56A1 PHE 16 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.18 3i56A1 ARG 17 H 0.08 0.32 -0.10 -0.55 8.46 8.20 3i56A1 ARG 17 HA 0.07 -0.00 0.46 -0.75 4.34 4.12 3i56A1 ARG 17 HB2 0.01 0.04 0.00 -0.04 1.90 1.92 3i56A1 ARG 17 HB3 0.00 -0.00 -0.01 -0.04 1.80 1.75 3i56A1 ARG 17 HG2 0.04 -0.06 -0.04 -0.04 1.67 1.57 3i56A1 ARG 17 HG3 0.06 0.13 -0.33 -0.04 1.67 1.50 3i56A1 ARG 17 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3i56A1 ARG 17 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3i56A1 ALA 18 H 0.02 0.03 0.15 -0.55 8.40 8.05 3i56A1 ALA 18 HA 0.01 0.35 0.32 -0.75 4.34 4.27 3i56A1 ALA 18 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 3i56A1 PRO 19 HA 0.04 0.02 0.41 -0.51 4.44 4.40 3i56A1 PRO 19 HB2 -0.15 -0.11 0.16 -0.04 2.28 2.14 3i56A1 PRO 19 HB3 0.02 0.11 0.11 -0.04 2.02 2.21 3i56A1 PRO 19 HG2 -0.23 -0.03 -0.05 -0.04 2.03 1.68 3i56A1 PRO 19 HG3 -0.01 0.24 0.13 -0.04 2.03 2.35 3i56A1 PRO 19 HD2 -0.02 0.03 -0.22 -0.04 3.68 3.42 3i56A1 PRO 19 HD3 -0.02 0.38 0.06 -0.04 3.65 4.03 3i56A1 SER 20 H -0.14 0.66 0.20 -0.55 8.46 8.63 3i56A1 SER 20 HA -0.54 0.04 0.20 -0.75 4.49 3.44 3i56A1 SER 20 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.96 3i56A1 SER 20 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.89 3i56A1 HIS 21 H 0.39 0.08 -0.20 -0.55 8.41 8.14 3i56A1 HIS 21 HA -0.03 0.09 0.28 -0.75 4.63 4.21 3i56A1 HIS 21 HB2 -0.02 0.02 0.06 -0.04 3.26 3.27 3i56A1 HIS 21 HB3 -0.04 -0.03 0.07 -0.04 3.20 3.16 3i56A1 HIS 21 HD2 -0.02 -0.02 -0.06 -0.04 6.97 6.83 3i56A1 HIS 21 HE1 -0.07 0.06 -0.02 -0.04 7.75 7.67 3i56A1 ARG 22 H -0.42 0.35 -0.41 -0.55 8.46 7.43 3i56A1 ARG 22 HA -0.17 0.10 0.66 -0.75 4.34 4.18 3i56A1 ARG 22 HB2 -0.31 0.17 0.08 -0.04 1.90 1.80 3i56A1 ARG 22 HB3 -0.08 -0.04 0.14 -0.04 1.80 1.77 3i56A1 ARG 22 HG2 -0.26 -0.00 -0.01 -0.04 1.67 1.35 3i56A1 ARG 22 HG3 -0.90 -0.08 -0.07 -0.04 1.67 0.58 3i56A1 ARG 22 HD2 -0.08 0.02 0.03 -0.04 3.22 3.14 3i56A1 ARG 22 HD3 -0.10 -0.05 0.00 -0.04 3.22 3.03 3i56A1 TYR 23 H 0.02 0.48 -0.30 -0.55 8.29 7.95 3i56A1 TYR 23 HA -0.03 0.00 0.72 -0.75 4.56 4.49 3i56A1 TYR 23 HB2 -0.00 0.23 0.08 -0.04 3.06 3.33 3i56A1 TYR 23 HB3 -0.01 -0.12 -0.08 -0.04 2.98 2.72 3i56A1 TYR 23 HD2 -0.02 -0.00 -0.25 -0.04 7.15 6.84 3i56A1 TYR 23 HE2 -0.00 0.07 -0.15 -0.04 6.85 6.73 3i56A1 LYS 24 H 0.03 -0.00 0.17 -0.55 8.42 8.06 3i56A1 LYS 24 HA 0.04 0.19 0.59 -0.75 4.32 4.39 3i56A1 LYS 24 HB2 -0.03 -0.10 0.22 -0.04 1.87 1.93 3i56A1 LYS 24 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 3i56A1 LYS 24 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 3i56A1 LYS 24 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 3i56A1 LYS 24 HD2 -0.02 0.09 0.08 -0.04 1.69 1.81 3i56A1 LYS 24 HD3 0.00 -0.09 -0.03 -0.04 1.68 1.53 3i56A1 LYS 24 HE2 0.02 -0.04 0.02 -0.04 2.99 2.96 3i56A1 LYS 24 HE3 0.04 0.04 0.09 -0.04 2.99 3.12 3i56A1 ALA 25 H -0.02 0.12 0.12 -0.55 8.40 8.07 3i56A1 ALA 25 HA 0.02 0.22 0.73 -0.75 4.34 4.56 3i56A1 ALA 25 HB3 0.00 0.02 -0.13 -0.04 1.41 1.27 3i56A1 ASP 26 H 0.01 0.22 0.04 -0.55 8.40 8.12 3i56A1 ASP 26 HA -0.01 0.09 0.54 -0.75 4.63 4.50 3i56A1 ASP 26 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 3i56A1 ASP 26 HB3 -0.00 -0.00 0.20 -0.04 2.70 2.86 3i56A1 LEU 27 H -0.04 0.23 -0.01 -0.55 8.37 8.00 3i56A1 LEU 27 HA -0.02 0.09 0.42 -0.75 4.35 4.09 3i56A1 LEU 27 HB2 -0.06 0.03 0.15 -0.04 1.64 1.73 3i56A1 LEU 27 HB3 -0.03 -0.09 0.00 -0.04 1.64 1.48 3i56A1 LEU 27 HG -0.05 0.12 0.00 -0.04 1.64 1.67 3i56A1 LEU 27 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 3i56A1 LEU 27 HD23 -0.02 -0.04 -0.34 -0.04 0.89 0.45 3i56A1 GLU 28 H -0.02 0.26 0.36 -0.55 8.60 8.66 3i56A1 GLU 28 HA -0.15 0.36 0.93 -0.75 4.29 4.68 3i56A1 GLU 28 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.07 3i56A1 GLU 28 HB3 -0.05 -0.00 0.10 -0.04 1.99 1.99 3i56A1 GLU 28 HG2 -0.08 0.05 -0.07 -0.04 2.34 2.21 3i56A1 GLU 28 HG3 -0.05 -0.03 -0.42 -0.04 2.34 1.80 3i56A1 HIS 29 H -0.13 0.18 0.22 -0.55 8.41 8.13 3i56A1 HIS 29 HA -0.00 0.04 0.45 -0.75 4.63 4.36 3i56A1 HIS 29 HB2 -0.02 -0.12 -0.00 -0.04 3.26 3.08 3i56A1 HIS 29 HB3 -0.02 0.05 -0.04 -0.04 3.20 3.14 3i56A1 HIS 29 HD2 -0.01 -0.21 -0.22 -0.04 6.97 6.49 3i56A1 HIS 29 HE1 0.01 0.01 -0.09 -0.04 7.75 7.64 3i56A1 ARG 30 H 0.03 0.06 0.08 -0.55 8.46 8.08 3i56A1 ARG 30 HA -0.08 0.13 0.41 -0.75 4.34 4.05 3i56A1 ARG 30 HB2 -0.17 -0.02 0.04 -0.04 1.90 1.71 3i56A1 ARG 30 HB3 -0.21 0.02 -0.17 -0.04 1.80 1.39 3i56A1 ARG 30 HG2 -0.27 0.01 0.02 -0.04 1.67 1.38 3i56A1 ARG 30 HG3 -0.37 0.05 -0.06 -0.04 1.67 1.25 3i56A1 ARG 30 HD2 -1.30 -0.01 -0.07 -0.04 3.22 1.80 3i56A1 ARG 30 HD3 -1.28 -0.01 -0.09 -0.04 3.22 1.79 3i56A1 LYS 31 H -0.09 0.15 0.10 -0.55 8.42 8.02 3i56A1 LYS 31 HA -0.03 0.15 0.87 -0.75 4.32 4.55 3i56A1 LYS 31 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.88 3i56A1 LYS 31 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 3i56A1 LYS 31 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 3i56A1 LYS 31 HG3 -0.02 0.08 -0.24 -0.04 1.46 1.24 3i56A1 LYS 31 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 3i56A1 LYS 31 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 3i56A1 LYS 31 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 3i56A1 LYS 31 HE3 -0.02 0.09 -0.06 -0.04 2.99 2.96 3i56A1 VAL 32 H -0.03 0.26 0.10 -0.55 8.24 8.02 3i56A1 VAL 32 HA -0.04 0.15 0.76 -0.75 4.13 4.24 3i56A1 VAL 32 HB -0.03 -0.02 -0.06 -0.04 2.12 1.98 3i56A1 VAL 32 HG13 -0.02 -0.05 -0.04 -0.04 0.97 0.82 3i56A1 VAL 32 HG23 -0.05 0.07 -0.25 -0.04 0.95 0.68 3i56A1 GLU 33 H -0.02 0.14 0.12 -0.55 8.60 8.29 3i56A1 GLU 33 HA -0.01 0.12 0.47 -0.75 4.29 4.10 3i56A1 GLU 33 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 3i56A1 GLU 33 HB3 -0.01 0.02 0.05 -0.04 1.99 2.02 3i56A1 GLU 33 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 3i56A1 GLU 33 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 3i56A1 ASP 34 H -0.01 0.29 0.17 -0.55 8.40 8.30 3i56A1 ASP 34 HA -0.01 0.07 0.28 -0.75 4.63 4.22 3i56A1 ASP 34 HB2 -0.00 0.27 -0.07 -0.04 2.71 2.87 3i56A1 ASP 34 HB3 -0.00 0.00 -0.06 -0.04 2.70 2.59 3i56A1 GLY 35 H -0.00 0.22 0.11 -0.55 8.43 8.21 3i56A1 GLY 35 HA2 -0.00 0.10 0.42 -0.51 4.01 4.02 3i56A1 GLY 35 HA3 -0.00 0.15 0.44 -0.51 4.01 4.08 3i56A1 ASP 36 H -0.00 0.25 -0.51 -0.55 8.40 7.59 3i56A1 ASP 36 HA -0.00 0.08 0.37 -0.75 4.63 4.32 3i56A1 ASP 36 HB2 -0.00 -0.25 -0.14 -0.04 2.71 2.27 3i56A1 ASP 36 HB3 0.00 0.32 -0.16 -0.04 2.70 2.82 3i56A1 VAL 37 H 0.00 0.10 -0.34 -0.55 8.24 7.46 3i56A1 VAL 37 HA 0.02 0.10 0.21 -0.75 4.13 3.70 3i56A1 VAL 37 HB 0.01 0.01 0.19 -0.04 2.12 2.30 3i56A1 VAL 37 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 3i56A1 VAL 37 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 3i56A1 ILE 38 H 0.03 1.25 0.66 -0.55 8.25 9.63 3i56A1 ILE 38 HA 0.06 0.02 0.85 -0.75 4.18 4.36 3i56A1 ILE 38 HB 0.00 0.22 0.15 -0.04 1.89 2.22 3i56A1 ILE 38 HG12 -0.01 -0.11 -0.38 -0.04 1.49 0.95 3i56A1 ILE 38 HG13 -0.06 -0.00 -0.05 -0.04 1.21 1.06 3i56A1 ILE 38 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.73 3i56A1 ILE 38 HD13 -0.02 0.02 0.09 -0.04 0.88 0.92 3i56A1 ALA 39 H 0.16 0.18 0.29 -0.55 8.40 8.49 3i56A1 ALA 39 HA 0.14 0.18 0.81 -0.75 4.34 4.71 3i56A1 ALA 39 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 3i56A1 GLY 40 H -0.05 0.60 0.33 -0.55 8.43 8.76 3i56A1 GLY 40 HA2 -0.13 0.01 0.61 -0.51 4.01 3.98 3i56A1 GLY 40 HA3 -0.55 0.07 0.34 -0.51 4.01 3.36 3i56A1 THR 41 H -0.16 0.34 0.29 -0.55 8.28 8.20 3i56A1 THR 41 HA -0.09 0.32 0.85 -0.75 4.39 4.71 3i56A1 THR 41 HB -0.07 -0.04 0.06 -0.04 4.32 4.23 3i56A1 THR 41 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.09 3i56A1 VAL 42 H -0.07 0.51 0.24 -0.55 8.24 8.36 3i56A1 VAL 42 HA -0.09 0.09 0.76 -0.75 4.13 4.13 3i56A1 VAL 42 HB -0.04 -0.03 0.28 -0.04 2.12 2.29 3i56A1 VAL 42 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 3i56A1 VAL 42 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.83 3i56A1 VAL 43 H -0.06 0.59 0.43 -0.55 8.24 8.65 3i56A1 VAL 43 HA -0.03 0.07 0.65 -0.75 4.13 4.06 3i56A1 VAL 43 HB -0.03 0.01 0.09 -0.04 2.12 2.15 3i56A1 VAL 43 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 3i56A1 VAL 43 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.84 3i56A1 ASP 44 H -0.02 0.34 0.29 -0.55 8.40 8.45 3i56A1 ASP 44 HA -0.01 0.17 0.71 -0.75 4.63 4.74 3i56A1 ASP 44 HB2 -0.01 0.01 -0.26 -0.04 2.71 2.41 3i56A1 ASP 44 HB3 -0.00 -0.03 -0.06 -0.04 2.70 2.57 3i56A1 ILE 45 H -0.00 0.26 0.11 -0.55 8.25 8.07 3i56A1 ILE 45 HA -0.00 0.16 0.82 -0.75 4.18 4.41 3i56A1 ILE 45 HB 0.00 -0.03 0.16 -0.04 1.89 1.99 3i56A1 ILE 45 HG12 -0.01 -0.11 -0.25 -0.04 1.49 1.08 3i56A1 ILE 45 HG13 -0.00 0.05 -0.04 -0.04 1.21 1.17 3i56A1 ILE 45 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 3i56A1 ILE 45 HD13 -0.01 0.03 -0.23 -0.04 0.88 0.64 3i56A1 GLU 46 H 0.01 0.73 0.27 -0.55 8.60 9.06 3i56A1 GLU 46 HA 0.03 0.18 0.90 -0.75 4.29 4.64 3i56A1 GLU 46 HB2 0.01 0.04 0.00 -0.04 2.09 2.10 3i56A1 GLU 46 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 3i56A1 GLU 46 HG2 0.02 0.04 -0.02 -0.04 2.34 2.33 3i56A1 GLU 46 HG3 0.01 -0.11 -0.24 -0.04 2.34 1.95 3i56A1 HIS 47 H 0.11 0.18 0.16 -0.55 8.41 8.32 3i56A1 HIS 47 HA -0.02 0.13 0.74 -0.75 4.63 4.73 3i56A1 HIS 47 HB2 -0.01 0.01 -0.02 -0.04 3.26 3.20 3i56A1 HIS 47 HB3 -0.01 -0.01 0.11 -0.04 3.20 3.25 3i56A1 HIS 47 HD2 -0.01 -0.01 -0.20 -0.04 6.97 6.70 3i56A1 HIS 47 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.62 3i56A1 ASP 48 H -0.33 0.57 0.23 -0.55 8.40 8.32 3i56A1 ASP 48 HA -0.17 0.13 0.73 -0.75 4.63 4.56 3i56A1 ASP 48 HB2 -0.13 0.04 -0.01 -0.04 2.71 2.56 3i56A1 ASP 48 HB3 -0.21 0.02 0.18 -0.04 2.70 2.65 3i56A1 PRO 49 HA -0.08 0.08 0.45 -0.51 4.44 4.38 3i56A1 PRO 49 HB2 0.11 0.06 0.03 -0.04 2.28 2.44 3i56A1 PRO 49 HB3 0.10 0.07 0.12 -0.04 2.02 2.27 3i56A1 PRO 49 HG2 0.06 0.27 0.21 -0.04 2.03 2.53 3i56A1 PRO 49 HG3 0.08 0.03 0.10 -0.04 2.03 2.19 3i56A1 PRO 49 HD2 -0.10 -0.11 0.34 -0.04 3.68 3.77 3i56A1 PRO 49 HD3 -0.08 0.30 0.45 -0.04 3.65 4.28 3i56A1 ALA 50 H -0.40 -0.03 -0.19 -0.55 8.40 7.24 3i56A1 ALA 50 HA -0.51 0.30 0.52 -0.75 4.34 3.90 3i56A1 ALA 50 HB3 -0.87 -0.01 0.04 -0.04 1.41 0.52 3i56A1 ARG 51 H -0.23 0.08 -0.20 -0.55 8.46 7.56 3i56A1 ARG 51 HA -0.09 0.31 1.04 -0.75 4.34 4.85 3i56A1 ARG 51 HB2 -0.10 -0.01 -0.02 -0.04 1.90 1.72 3i56A1 ARG 51 HB3 -0.07 -0.02 0.10 -0.04 1.80 1.77 3i56A1 ARG 51 HG2 -0.11 0.08 -0.23 -0.04 1.67 1.37 3i56A1 ARG 51 HG3 -0.17 -0.14 -0.19 -0.04 1.67 1.12 3i56A1 ARG 51 HD2 -0.06 0.08 -0.05 -0.04 3.22 3.14 3i56A1 ARG 51 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.03 3i56A1 SER 52 H -0.18 0.30 0.03 -0.55 8.46 8.06 3i56A1 SER 52 HA 0.01 0.03 0.31 -0.75 4.49 4.08 3i56A1 SER 52 HB2 0.02 0.13 0.01 -0.04 3.95 4.07 3i56A1 SER 52 HB3 0.06 -0.05 0.22 -0.04 3.93 4.12 3i56A1 ALA 53 H -0.16 0.21 0.02 -0.55 8.40 7.93 3i56A1 ALA 53 HA 0.00 0.13 0.60 -0.75 4.34 4.32 3i56A1 ALA 53 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24 3i56A1 PRO 54 HA -0.01 0.18 0.90 -0.51 4.44 5.01 3i56A1 PRO 54 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 3i56A1 PRO 54 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 3i56A1 PRO 54 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 3i56A1 PRO 54 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3i56A1 PRO 54 HD2 0.00 0.07 -0.00 -0.04 3.68 3.70 3i56A1 PRO 54 HD3 0.02 0.13 0.05 -0.04 3.65 3.82 3i56A1 VAL 55 H -0.01 0.83 0.33 -0.55 8.24 8.84 3i56A1 VAL 55 HA -0.01 0.04 0.88 -0.75 4.13 4.29 3i56A1 VAL 55 HB -0.05 0.04 -0.19 -0.04 2.12 1.89 3i56A1 VAL 55 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.63 3i56A1 VAL 55 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.65 3i56A1 ALA 56 H 0.00 0.41 0.27 -0.55 8.40 8.53 3i56A1 ALA 56 HA -0.01 0.15 0.90 -0.75 4.34 4.63 3i56A1 ALA 56 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 3i56A1 ALA 57 H -0.01 0.72 0.31 -0.55 8.40 8.88 3i56A1 ALA 57 HA 0.01 0.14 0.72 -0.75 4.34 4.45 3i56A1 ALA 57 HB3 -0.00 -0.05 0.08 -0.04 1.41 1.40 3i56A1 VAL 58 H -0.01 0.66 0.32 -0.55 8.24 8.67 3i56A1 VAL 58 HA -0.14 0.10 1.05 -0.75 4.13 4.39 3i56A1 VAL 58 HB -0.18 0.03 -0.02 -0.04 2.12 1.90 3i56A1 VAL 58 HG13 -0.67 0.01 -0.39 -0.04 0.97 -0.13 3i56A1 VAL 58 HG23 -0.08 0.01 -0.26 -0.04 0.95 0.58 3i56A1 GLU 59 H -0.21 0.69 0.31 -0.55 8.60 8.85 3i56A1 GLU 59 HA -0.02 0.20 0.92 -0.75 4.29 4.64 3i56A1 GLU 59 HB2 -0.04 -0.06 0.01 -0.04 2.09 1.96 3i56A1 GLU 59 HB3 -0.07 -0.03 0.13 -0.04 1.99 1.97 3i56A1 GLU 59 HG2 0.01 0.11 -0.15 -0.04 2.34 2.26 3i56A1 GLU 59 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 3i56A1 PHE 60 H 0.20 0.62 0.16 -0.55 8.34 8.77 3i56A1 PHE 60 HA 0.00 0.24 0.98 -0.75 4.62 5.09 3i56A1 PHE 60 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 3i56A1 PHE 60 HB3 0.00 -0.14 0.19 -0.04 3.06 3.08 3i56A1 PHE 60 HD2 0.00 0.17 -0.12 -0.04 7.28 7.29 3i56A1 PHE 60 HE2 0.00 0.02 -0.21 -0.04 7.38 7.15 3i56A1 PHE 60 HZ 0.01 0.02 -0.18 -0.04 7.32 7.13 3i56A1 GLU 61 H 0.20 0.39 0.34 -0.55 8.60 8.98 3i56A1 GLU 61 HA 0.05 0.10 0.48 -0.75 4.29 4.17 3i56A1 GLU 61 HB2 0.08 -0.02 0.20 -0.04 2.09 2.30 3i56A1 GLU 61 HB3 0.04 0.02 0.10 -0.04 1.99 2.11 3i56A1 GLU 61 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 3i56A1 GLU 61 HG3 0.07 0.21 0.10 -0.04 2.34 2.68 3i56A1 ASP 62 H 0.11 0.05 -0.17 -0.55 8.40 7.85 3i56A1 ASP 62 HA 0.04 0.23 0.77 -0.75 4.63 4.92 3i56A1 ASP 62 HB2 0.02 0.04 0.23 -0.04 2.71 2.95 3i56A1 ASP 62 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 3i56A1 GLY 63 H 0.06 0.35 -0.55 -0.55 8.43 7.75 3i56A1 GLY 63 HA2 0.04 0.06 0.27 -0.51 4.01 3.87 3i56A1 GLY 63 HA3 0.04 0.08 0.37 -0.51 4.01 3.98 3i56A1 ASP 64 H 0.10 -0.02 -0.62 -0.55 8.40 7.32 3i56A1 ASP 64 HA 0.07 0.09 0.47 -0.75 4.63 4.50 3i56A1 ASP 64 HB2 0.05 -0.07 0.02 -0.04 2.71 2.66 3i56A1 ASP 64 HB3 0.11 -0.00 -0.08 -0.04 2.70 2.68 3i56A1 ARG 65 H 0.07 0.21 0.22 -0.55 8.46 8.41 3i56A1 ARG 65 HA 0.10 0.24 0.94 -0.75 4.34 4.86 3i56A1 ARG 65 HB2 0.04 0.02 0.06 -0.04 1.90 1.97 3i56A1 ARG 65 HB3 0.04 -0.02 0.22 -0.04 1.80 2.00 3i56A1 ARG 65 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.60 3i56A1 ARG 65 HG3 0.03 0.00 -0.21 -0.04 1.67 1.45 3i56A1 ARG 65 HD2 0.01 0.16 -0.16 -0.04 3.22 3.19 3i56A1 ARG 65 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.09 3i56A1 ARG 66 H 0.16 0.62 0.30 -0.55 8.46 8.98 3i56A1 ARG 66 HA 0.07 0.12 0.76 -0.75 4.34 4.54 3i56A1 ARG 66 HB2 0.27 -0.03 -0.08 -0.04 1.90 2.01 3i56A1 ARG 66 HB3 0.11 0.13 -0.06 -0.04 1.80 1.93 3i56A1 ARG 66 HG2 0.04 0.03 -0.01 -0.04 1.67 1.69 3i56A1 ARG 66 HG3 0.07 0.03 -0.49 -0.04 1.67 1.24 3i56A1 ARG 66 HD2 -0.03 -0.08 -0.17 -0.04 3.22 2.90 3i56A1 ARG 66 HD3 -0.02 -0.01 -0.14 -0.04 3.22 3.01 3i56A1 LEU 67 H 0.05 0.15 0.11 -0.55 8.37 8.13 3i56A1 LEU 67 HA 0.03 0.18 0.78 -0.75 4.35 4.59 3i56A1 LEU 67 HB2 0.02 -0.04 0.03 -0.04 1.64 1.61 3i56A1 LEU 67 HB3 0.01 0.02 -0.16 -0.04 1.64 1.46 3i56A1 LEU 67 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 3i56A1 LEU 67 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 3i56A1 LEU 67 HD23 0.00 0.00 -0.29 -0.04 0.89 0.57 3i56A1 ILE 68 H 0.03 0.74 0.29 -0.55 8.25 8.77 3i56A1 ILE 68 HA 0.05 0.16 0.81 -0.75 4.18 4.45 3i56A1 ILE 68 HB 0.13 -0.01 -0.24 -0.04 1.89 1.73 3i56A1 ILE 68 HG12 0.12 0.08 -0.14 -0.04 1.49 1.51 3i56A1 ILE 68 HG13 0.12 0.03 -0.02 -0.04 1.21 1.30 3i56A1 ILE 68 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 3i56A1 ILE 68 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 3i56A1 LEU 69 H 0.03 0.19 0.00 -0.55 8.37 8.05 3i56A1 LEU 69 HA -0.01 0.01 0.44 -0.75 4.35 4.05 3i56A1 LEU 69 HB2 -0.02 0.02 0.08 -0.04 1.64 1.67 3i56A1 LEU 69 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 3i56A1 LEU 69 HG -0.01 0.04 -0.06 -0.04 1.64 1.57 3i56A1 LEU 69 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 3i56A1 LEU 69 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 3i56A1 ALA 70 H 0.00 0.13 0.39 -0.55 8.40 8.37 3i56A1 ALA 70 HA 0.02 0.15 0.47 -0.75 4.34 4.23 3i56A1 ALA 70 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 3i56A1 PRO 71 HA 0.01 0.06 0.52 -0.51 4.44 4.52 3i56A1 PRO 71 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 3i56A1 PRO 71 HB3 0.02 0.04 -0.13 -0.04 2.02 1.91 3i56A1 PRO 71 HG2 0.02 0.02 -0.01 -0.04 2.03 2.03 3i56A1 PRO 71 HG3 0.03 0.06 -0.19 -0.04 2.03 1.90 3i56A1 PRO 71 HD2 0.01 0.01 0.11 -0.04 3.68 3.78 3i56A1 PRO 71 HD3 0.03 0.28 0.23 -0.04 3.65 4.15 3i56A1 GLU 72 H 0.01 0.53 0.13 -0.55 8.60 8.73 3i56A1 GLU 72 HA 0.00 0.01 0.53 -0.75 4.29 4.08 3i56A1 GLU 72 HB2 0.00 0.10 0.02 -0.04 2.09 2.17 3i56A1 GLU 72 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 3i56A1 GLU 72 HG2 0.00 0.03 -0.03 -0.04 2.34 2.29 3i56A1 GLU 72 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 3i56A1 GLY 73 H 0.00 0.13 0.12 -0.55 8.43 8.13 3i56A1 GLY 73 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 3i56A1 GLY 73 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 3i56A1 VAL 74 H -0.00 0.25 -0.42 -0.55 8.24 7.51 3i56A1 VAL 74 HA -0.01 0.03 0.39 -0.75 4.13 3.79 3i56A1 VAL 74 HB -0.00 0.02 0.01 -0.04 2.12 2.10 3i56A1 VAL 74 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 3i56A1 VAL 74 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 3i56A1 GLY 75 H -0.01 0.13 0.16 -0.55 8.43 8.17 3i56A1 GLY 75 HA2 -0.01 0.17 0.77 -0.51 4.01 4.43 3i56A1 GLY 75 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 3i56A1 VAL 76 H -0.01 0.12 0.10 -0.55 8.24 7.89 3i56A1 VAL 76 HA -0.02 0.14 0.42 -0.75 4.13 3.91 3i56A1 VAL 76 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 3i56A1 VAL 76 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 3i56A1 VAL 76 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 3i56A1 GLY 77 H -0.03 0.65 0.34 -0.55 8.43 8.84 3i56A1 GLY 77 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.84 3i56A1 GLY 77 HA3 -0.02 0.12 0.65 -0.51 4.01 4.25 3i56A1 ASP 78 H -0.03 0.27 -0.33 -0.55 8.40 7.77 3i56A1 ASP 78 HA -0.02 0.06 0.44 -0.75 4.63 4.35 3i56A1 ASP 78 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 3i56A1 ASP 78 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 3i56A1 GLU 79 H -0.02 0.16 0.16 -0.55 8.60 8.36 3i56A1 GLU 79 HA -0.05 0.31 1.11 -0.75 4.29 4.90 3i56A1 GLU 79 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 3i56A1 GLU 79 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.01 3i56A1 GLU 79 HG2 -0.03 0.08 -0.11 -0.04 2.34 2.24 3i56A1 GLU 79 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.07 3i56A1 LEU 80 H -0.07 0.56 0.26 -0.55 8.37 8.57 3i56A1 LEU 80 HA -0.01 0.15 0.76 -0.75 4.35 4.50 3i56A1 LEU 80 HB2 -0.03 -0.06 -0.03 -0.04 1.64 1.47 3i56A1 LEU 80 HB3 0.01 0.17 -0.08 -0.04 1.64 1.70 3i56A1 LEU 80 HG -0.05 -0.03 -0.17 -0.04 1.64 1.35 3i56A1 LEU 80 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.83 3i56A1 LEU 80 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 3i56A1 GLN 81 H 0.02 0.22 0.17 -0.55 8.47 8.33 3i56A1 GLN 81 HA 0.07 0.14 1.06 -0.75 4.36 4.88 3i56A1 GLN 81 HB2 0.02 -0.07 0.13 -0.04 2.15 2.19 3i56A1 GLN 81 HB3 0.02 0.08 0.04 -0.04 2.02 2.12 3i56A1 GLN 81 HG2 0.02 0.03 -0.04 -0.04 2.40 2.36 3i56A1 GLN 81 HG3 0.01 -0.02 -0.37 -0.04 2.39 1.98 3i56A1 GLN 81 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 3i56A1 GLN 81 HE22 0.00 0.04 -0.14 -0.04 7.69 7.55 3i56A1 VAL 82 H 0.08 0.59 0.27 -0.55 8.24 8.63 3i56A1 VAL 82 HA -0.00 0.26 1.09 -0.75 4.13 4.73 3i56A1 VAL 82 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 3i56A1 VAL 82 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.75 3i56A1 VAL 82 HG23 0.13 -0.01 -0.18 -0.04 0.95 0.84 3i56A1 GLY 83 H -0.02 0.80 0.37 -0.55 8.43 9.03 3i56A1 GLY 83 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.81 3i56A1 GLY 83 HA3 -0.01 0.05 0.77 -0.51 4.01 4.31 3i56A1 VAL 84 H -0.01 0.02 0.07 -0.55 8.24 7.77 3i56A1 VAL 84 HA -0.00 0.13 0.34 -0.75 4.13 3.84 3i56A1 VAL 84 HB -0.00 0.01 -0.03 -0.04 2.12 2.05 3i56A1 VAL 84 HG13 0.00 0.03 -0.00 -0.04 0.97 0.96 3i56A1 VAL 84 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.93 3i56A1 SER 85 H 0.00 0.02 -0.20 -0.55 8.46 7.74 3i56A1 SER 85 HA 0.00 0.25 0.70 -0.75 4.49 4.69 3i56A1 SER 85 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 3i56A1 SER 85 HB3 0.00 0.03 0.10 -0.04 3.93 4.01 3i56A1 ALA 86 H 0.00 0.25 -0.61 -0.55 8.40 7.49 3i56A1 ALA 86 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 3i56A1 ALA 86 HB3 0.00 0.01 -0.17 -0.04 1.41 1.20 3i56A1 GLU 87 H 0.00 0.03 0.10 -0.55 8.60 8.19 3i56A1 GLU 87 HA 0.00 0.09 0.45 -0.75 4.29 4.08 3i56A1 GLU 87 HB2 0.00 -0.02 0.10 -0.04 2.09 2.14 3i56A1 GLU 87 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 3i56A1 GLU 87 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 3i56A1 GLU 87 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 3i56A1 ILE 88 H 0.00 0.12 0.08 -0.55 8.25 7.91 3i56A1 ILE 88 HA 0.01 0.16 0.48 -0.75 4.18 4.07 3i56A1 ILE 88 HB 0.00 -0.06 0.21 -0.04 1.89 2.00 3i56A1 ILE 88 HG12 0.01 0.09 -0.00 -0.04 1.49 1.54 3i56A1 ILE 88 HG13 0.00 -0.02 0.03 -0.04 1.21 1.17 3i56A1 ILE 88 HG23 0.01 0.00 0.04 -0.04 0.93 0.94 3i56A1 ILE 88 HD13 0.00 -0.00 0.06 -0.04 0.88 0.90 3i56A1 ALA 89 H 0.00 0.55 0.04 -0.55 8.40 8.46 3i56A1 ALA 89 HA 0.00 0.17 0.78 -0.75 4.34 4.54 3i56A1 ALA 89 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 3i56A1 PRO 90 HA 0.01 0.09 0.46 -0.51 4.44 4.49 3i56A1 PRO 90 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 3i56A1 PRO 90 HB3 0.01 0.09 0.07 -0.04 2.02 2.14 3i56A1 PRO 90 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 3i56A1 PRO 90 HG3 0.01 0.05 0.00 -0.04 2.03 2.04 3i56A1 PRO 90 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 3i56A1 PRO 90 HD3 0.00 0.13 0.18 -0.04 3.65 3.93 3i56A1 GLY 91 H 0.01 0.54 0.31 -0.55 8.43 8.74 3i56A1 GLY 91 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 3i56A1 GLY 91 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 3i56A1 ASN 92 H 0.01 0.34 -0.11 -0.55 8.53 8.22 3i56A1 ASN 92 HA 0.01 0.09 0.79 -0.75 4.76 4.90 3i56A1 ASN 92 HB2 0.00 0.16 0.20 -0.04 2.88 3.21 3i56A1 ASN 92 HB3 0.00 0.02 0.07 -0.04 2.79 2.84 3i56A1 ASN 92 HD21 0.00 -0.01 0.08 -0.04 7.03 7.06 3i56A1 ASN 92 HD22 0.01 -0.04 0.12 -0.04 7.74 7.79 3i56A1 THR 93 H -0.02 0.37 0.35 -0.55 8.28 8.44 3i56A1 THR 93 HA -0.07 0.39 1.08 -0.75 4.39 5.03 3i56A1 THR 93 HB -0.16 -0.12 0.15 -0.04 4.32 4.15 3i56A1 THR 93 HG23 -0.62 -0.02 -0.32 -0.04 1.22 0.23 3i56A1 LEU 94 H -0.04 0.59 0.28 -0.55 8.37 8.65 3i56A1 LEU 94 HA -0.03 0.02 0.69 -0.75 4.35 4.27 3i56A1 LEU 94 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 3i56A1 LEU 94 HB3 -0.01 0.10 -0.05 -0.04 1.64 1.63 3i56A1 LEU 94 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 3i56A1 LEU 94 HD13 0.01 0.01 -0.26 -0.04 0.93 0.64 3i56A1 LEU 94 HD23 -0.00 -0.03 -0.33 -0.04 0.89 0.49 3i56A1 PRO 95 HA 0.01 0.12 0.27 -0.51 4.44 4.33 3i56A1 PRO 95 HB2 0.02 0.04 0.03 -0.04 2.28 2.34 3i56A1 PRO 95 HB3 0.01 0.07 -0.06 -0.04 2.02 2.00 3i56A1 PRO 95 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 3i56A1 PRO 95 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3i56A1 PRO 95 HD2 -0.01 0.15 0.02 -0.04 3.68 3.81 3i56A1 PRO 95 HD3 -0.01 0.08 -0.02 -0.04 3.65 3.66 3i56A1 LEU 96 H 0.02 0.42 0.12 -0.55 8.37 8.39 3i56A1 LEU 96 HA 0.03 0.08 0.34 -0.75 4.35 4.05 3i56A1 LEU 96 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.70 3i56A1 LEU 96 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.53 3i56A1 LEU 96 HG 0.02 0.19 0.05 -0.04 1.64 1.87 3i56A1 LEU 96 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3i56A1 LEU 96 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.76 3i56A1 ALA 97 H 0.06 0.31 -0.28 -0.55 8.40 7.95 3i56A1 ALA 97 HA 0.37 0.03 0.29 -0.75 4.34 4.28 3i56A1 ALA 97 HB3 0.07 -0.05 -0.02 -0.04 1.41 1.38 3i56A1 GLU 98 H 0.06 0.21 -0.23 -0.55 8.60 8.09 3i56A1 GLU 98 HA 0.01 0.04 0.43 -0.75 4.29 4.02 3i56A1 GLU 98 HB2 0.02 0.07 -0.02 -0.04 2.09 2.12 3i56A1 GLU 98 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 3i56A1 GLU 98 HG2 0.02 -0.14 0.02 -0.04 2.34 2.21 3i56A1 GLU 98 HG3 0.01 0.12 0.14 -0.04 2.34 2.57 3i56A1 ILE 99 H 0.09 0.19 -0.37 -0.55 8.25 7.60 3i56A1 ILE 99 HA 0.04 0.05 0.44 -0.75 4.18 3.96 3i56A1 ILE 99 HB 0.08 0.02 0.01 -0.04 1.89 1.95 3i56A1 ILE 99 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 3i56A1 ILE 99 HG13 0.04 0.14 -0.19 -0.04 1.21 1.15 3i56A1 ILE 99 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 3i56A1 ILE 99 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 3i56A1 PRO 100 HA 0.03 0.07 0.58 -0.51 4.44 4.60 3i56A1 PRO 100 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 3i56A1 PRO 100 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 3i56A1 PRO 100 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 3i56A1 PRO 100 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 3i56A1 PRO 100 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 3i56A1 PRO 100 HD3 0.01 0.23 0.16 -0.04 3.65 4.01 3i56A1 GLU 101 H 0.07 0.03 0.10 -0.55 8.60 8.26 3i56A1 GLU 101 HA 0.08 0.07 0.28 -0.75 4.29 3.96 3i56A1 GLU 101 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 3i56A1 GLU 101 HB3 0.06 0.14 0.11 -0.04 1.99 2.26 3i56A1 GLU 101 HG2 0.32 0.04 -0.15 -0.04 2.34 2.51 3i56A1 GLU 101 HG3 0.12 -0.06 0.07 -0.04 2.34 2.43 3i56A1 GLY 102 H 0.03 0.54 0.23 -0.55 8.43 8.69 3i56A1 GLY 102 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 3i56A1 GLY 102 HA3 0.02 0.01 0.40 -0.51 4.01 3.92 3i56A1 VAL 103 H 0.03 0.20 -0.27 -0.55 8.24 7.64 3i56A1 VAL 103 HA 0.02 0.18 0.88 -0.75 4.13 4.46 3i56A1 VAL 103 HB 0.03 0.07 0.01 -0.04 2.12 2.19 3i56A1 VAL 103 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 3i56A1 VAL 103 HG23 0.02 0.03 -0.24 -0.04 0.95 0.72 3i56A1 PRO 104 HA 0.01 0.15 0.60 -0.51 4.44 4.69 3i56A1 PRO 104 HB2 0.01 -0.09 0.06 -0.04 2.28 2.22 3i56A1 PRO 104 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 3i56A1 PRO 104 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 3i56A1 PRO 104 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 3i56A1 PRO 104 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 3i56A1 PRO 104 HD3 0.01 0.35 0.24 -0.04 3.65 4.21 3i56A1 VAL 105 H 0.02 0.49 0.40 -0.55 8.24 8.61 3i56A1 VAL 105 HA 0.03 0.17 1.07 -0.75 4.13 4.65 3i56A1 VAL 105 HB 0.04 0.00 -0.04 -0.04 2.12 2.09 3i56A1 VAL 105 HG13 0.03 0.03 -0.24 -0.04 0.97 0.74 3i56A1 VAL 105 HG23 0.03 -0.03 -0.08 -0.04 0.95 0.82 3i56A1 CYS 106 H 0.05 1.00 0.37 -0.55 8.50 9.37 3i56A1 CYS 106 HA 0.05 -0.05 0.80 -0.75 4.58 4.63 3i56A1 CYS 106 HB2 0.03 0.04 0.09 -0.04 2.97 3.09 3i56A1 CYS 106 HB3 0.03 0.05 -0.11 -0.04 2.97 2.89 3i56A1 ASN 107 H 0.05 0.83 0.36 -0.55 8.53 9.21 3i56A1 ASN 107 HA -0.00 0.13 0.23 -0.75 4.76 4.36 3i56A1 ASN 107 HB2 0.04 0.02 -0.10 -0.04 2.88 2.80 3i56A1 ASN 107 HB3 0.16 -0.04 0.10 -0.04 2.79 2.98 3i56A1 ASN 107 HD21 -0.27 0.12 -0.06 -0.04 7.03 6.78 3i56A1 ASN 107 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.65 3i56A1 VAL 108 H 0.09 0.31 -0.07 -0.55 8.24 8.02 3i56A1 VAL 108 HA 0.11 0.28 0.62 -0.75 4.13 4.38 3i56A1 VAL 108 HB 0.28 -0.17 -0.08 -0.04 2.12 2.11 3i56A1 VAL 108 HG13 0.14 0.06 -0.09 -0.04 0.97 1.04 3i56A1 VAL 108 HG23 0.10 0.01 -0.24 -0.04 0.95 0.77 3i56A1 GLU 109 H 0.07 0.39 0.12 -0.55 8.60 8.63 3i56A1 GLU 109 HA -0.14 -0.10 0.79 -0.75 4.29 4.09 3i56A1 GLU 109 HB2 0.04 -0.03 0.00 -0.04 2.09 2.06 3i56A1 GLU 109 HB3 -0.02 0.16 0.03 -0.04 1.99 2.12 3i56A1 GLU 109 HG2 -0.01 -0.14 -0.04 -0.04 2.34 2.11 3i56A1 GLU 109 HG3 0.13 0.50 0.03 -0.04 2.34 2.96 3i56A1 SER 110 H -0.17 0.06 0.15 -0.55 8.46 7.95 3i56A1 SER 110 HA 0.21 0.16 0.65 -0.75 4.49 4.75 3i56A1 SER 110 HB2 -0.32 -0.02 0.11 -0.04 3.95 3.68 3i56A1 SER 110 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.96 3i56A1 SER 111 H -0.04 0.05 0.16 -0.55 8.46 8.08 3i56A1 SER 111 HA 0.02 0.19 0.70 -0.75 4.49 4.64 3i56A1 SER 111 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 3i56A1 SER 111 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 3i56A1 PRO 112 HA 0.02 -0.08 0.51 -0.51 4.44 4.38 3i56A1 PRO 112 HB2 0.01 0.11 -0.04 -0.04 2.28 2.32 3i56A1 PRO 112 HB3 0.01 -0.04 -0.25 -0.04 2.02 1.70 3i56A1 PRO 112 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 3i56A1 PRO 112 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 3i56A1 PRO 112 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 3i56A1 PRO 112 HD3 0.02 0.11 0.09 -0.04 3.65 3.83 3i56A1 GLY 113 H 0.02 0.06 0.22 -0.55 8.43 8.19 3i56A1 GLY 113 HA2 0.02 0.04 0.32 -0.51 4.01 3.89 3i56A1 GLY 113 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 3i56A1 ASP 114 H -0.01 0.20 -0.26 -0.55 8.40 7.78 3i56A1 ASP 114 HA -0.03 0.19 0.41 -0.75 4.63 4.45 3i56A1 ASP 114 HB2 -0.06 0.06 0.07 -0.04 2.71 2.74 3i56A1 ASP 114 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 3i56A1 GLY 115 H -0.02 -0.04 -0.20 -0.55 8.43 7.63 3i56A1 GLY 115 HA2 -0.07 -0.04 0.30 -0.51 4.01 3.69 3i56A1 GLY 115 HA3 -0.10 0.31 0.86 -0.51 4.01 4.58 3i56A1 GLY 116 H -0.14 -0.11 -0.19 -0.55 8.43 7.45 3i56A1 GLY 116 HA2 -0.16 -0.01 -0.10 -0.51 4.01 3.22 3i56A1 GLY 116 HA3 -0.32 0.29 0.66 -0.51 4.01 4.13 3i56A1 LYS 117 H -0.29 0.57 0.25 -0.55 8.42 8.39 3i56A1 LYS 117 HA -0.23 0.26 0.92 -0.75 4.32 4.52 3i56A1 LYS 117 HB2 -1.29 -0.05 0.09 -0.04 1.87 0.58 3i56A1 LYS 117 HB3 -0.55 0.02 -0.01 -0.04 1.79 1.21 3i56A1 LYS 117 HG2 -0.31 -0.21 -0.08 -0.04 1.46 0.82 3i56A1 LYS 117 HG3 -0.40 -0.06 0.02 -0.04 1.46 0.98 3i56A1 LYS 117 HD2 -0.18 0.04 -0.04 -0.04 1.69 1.46 3i56A1 LYS 117 HD3 -0.17 0.18 -0.25 -0.04 1.68 1.39 3i56A1 LYS 117 HE2 -0.12 -0.08 -0.07 -0.04 2.99 2.68 3i56A1 LYS 117 HE3 -0.13 -0.05 -0.01 -0.04 2.99 2.76 3i56A1 PHE 118 H -0.44 0.33 0.14 -0.55 8.34 7.81 3i56A1 PHE 118 HA -0.01 0.13 0.65 -0.75 4.62 4.64 3i56A1 PHE 118 HB2 0.00 0.01 -0.06 -0.04 3.15 3.05 3i56A1 PHE 118 HB3 -0.00 -0.07 0.05 -0.04 3.06 2.99 3i56A1 PHE 118 HD2 -0.00 0.05 -0.17 -0.04 7.28 7.11 3i56A1 PHE 118 HE2 -0.00 0.07 -0.09 -0.04 7.38 7.31 3i56A1 PHE 118 HZ -0.00 0.02 -0.04 -0.04 7.32 7.25 3i56A1 ALA 119 H 0.16 0.10 0.13 -0.55 8.40 8.24 3i56A1 ALA 119 HA 0.06 -0.03 0.39 -0.75 4.34 4.00 3i56A1 ALA 119 HB3 0.06 0.03 0.02 -0.04 1.41 1.49 3i56A1 ARG 120 H 0.03 -0.02 0.08 -0.55 8.46 8.00 3i56A1 ARG 120 HA 0.00 0.21 0.78 -0.75 4.34 4.58 3i56A1 ARG 120 HB2 -0.01 -0.01 -0.08 -0.04 1.90 1.76 3i56A1 ARG 120 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 3i56A1 ARG 120 HG2 -0.04 0.02 -0.15 -0.04 1.67 1.46 3i56A1 ARG 120 HG3 -0.01 -0.05 -0.86 -0.04 1.67 0.71 3i56A1 ARG 120 HD2 -0.10 0.06 -0.44 -0.04 3.22 2.71 3i56A1 ARG 120 HD3 -0.05 0.09 -0.16 -0.04 3.22 3.06 3i56A1 ALA 121 H 0.01 -0.14 0.10 -0.55 8.40 7.83 3i56A1 ALA 121 HA -0.01 0.23 0.64 -0.75 4.34 4.44 3i56A1 ALA 121 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3i56A1 SER 122 H -0.01 0.18 0.11 -0.55 8.46 8.20 3i56A1 SER 122 HA -0.01 0.23 0.27 -0.75 4.49 4.23 3i56A1 SER 122 HB2 -0.00 -0.14 0.18 -0.04 3.95 3.94 3i56A1 SER 122 HB3 -0.01 0.21 0.00 -0.04 3.93 4.09 3i56A1 GLY 123 H -0.00 0.34 -0.21 -0.55 8.43 8.01 3i56A1 GLY 123 HA2 0.00 0.30 0.27 -0.51 4.01 4.07 3i56A1 GLY 123 HA3 -0.00 -0.17 0.29 -0.51 4.01 3.61 3i56A1 VAL 124 H 0.01 0.42 -0.30 -0.55 8.24 7.82 3i56A1 VAL 124 HA 0.01 0.13 0.59 -0.75 4.13 4.10 3i56A1 VAL 124 HB 0.01 -0.05 0.16 -0.04 2.12 2.20 3i56A1 VAL 124 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 3i56A1 VAL 124 HG23 0.02 0.10 -0.09 -0.04 0.95 0.94 3i56A1 ASN 125 H 0.01 0.24 0.26 -0.55 8.53 8.49 3i56A1 ASN 125 HA 0.02 0.14 0.59 -0.75 4.76 4.76 3i56A1 ASN 125 HB2 0.02 0.16 0.10 -0.04 2.88 3.11 3i56A1 ASN 125 HB3 0.01 0.00 -0.09 -0.04 2.79 2.68 3i56A1 ASN 125 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3i56A1 ASN 125 HD22 0.01 0.05 -0.11 -0.04 7.74 7.65 3i56A1 ALA 126 H 0.03 0.92 0.42 -0.55 8.40 9.23 3i56A1 ALA 126 HA 0.00 0.19 0.75 -0.75 4.34 4.53 3i56A1 ALA 126 HB3 0.03 -0.03 -0.07 -0.04 1.41 1.30 3i56A1 GLN 127 H -0.01 0.49 0.18 -0.55 8.47 8.59 3i56A1 GLN 127 HA 0.01 0.18 0.86 -0.75 4.36 4.65 3i56A1 GLN 127 HB2 0.00 0.05 -0.07 -0.04 2.15 2.08 3i56A1 GLN 127 HB3 -0.01 -0.08 0.12 -0.04 2.02 2.02 3i56A1 GLN 127 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.25 3i56A1 GLN 127 HG3 0.00 0.07 -0.22 -0.04 2.39 2.21 3i56A1 GLN 127 HE21 0.01 0.08 -0.60 -0.04 6.97 6.43 3i56A1 GLN 127 HE22 0.01 0.01 -0.33 -0.04 7.69 7.34 3i56A1 LEU 128 H 0.01 0.34 0.01 -0.55 8.37 8.19 3i56A1 LEU 128 HA -0.02 0.05 0.64 -0.75 4.35 4.27 3i56A1 LEU 128 HB2 0.00 0.01 -0.00 -0.04 1.64 1.62 3i56A1 LEU 128 HB3 0.02 0.03 0.09 -0.04 1.64 1.73 3i56A1 LEU 128 HG -0.03 -0.04 -0.30 -0.04 1.64 1.23 3i56A1 LEU 128 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.60 3i56A1 LEU 128 HD23 0.03 0.08 -0.18 -0.04 0.89 0.78 3i56A1 LEU 129 H -0.03 0.51 0.28 -0.55 8.37 8.59 3i56A1 LEU 129 HA 0.01 0.12 1.07 -0.75 4.35 4.80 3i56A1 LEU 129 HB2 -0.01 0.02 0.19 -0.04 1.64 1.80 3i56A1 LEU 129 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.55 3i56A1 LEU 129 HG -0.01 0.07 -0.27 -0.04 1.64 1.39 3i56A1 LEU 129 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3i56A1 LEU 129 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 3i56A1 THR 130 H -0.03 0.16 0.27 -0.55 8.28 8.14 3i56A1 THR 130 HA 0.03 0.18 0.85 -0.75 4.39 4.70 3i56A1 THR 130 HB -0.02 -0.14 0.12 -0.04 4.32 4.24 3i56A1 THR 130 HG23 0.02 0.04 0.06 -0.04 1.22 1.29 3i56A1 HIS 131 H 0.10 0.21 0.26 -0.55 8.41 8.43 3i56A1 HIS 131 HA 0.01 0.16 0.86 -0.75 4.63 4.91 3i56A1 HIS 131 HB2 0.00 -0.04 0.05 -0.04 3.26 3.23 3i56A1 HIS 131 HB3 0.00 -0.00 -0.06 -0.04 3.20 3.09 3i56A1 HIS 131 HD2 0.01 -0.03 0.06 -0.04 6.97 6.96 3i56A1 HIS 131 HE1 0.01 0.50 0.01 -0.04 7.75 8.22 3i56A1 ASP 132 H 0.12 0.35 0.13 -0.55 8.40 8.45 3i56A1 ASP 132 HA 0.06 0.14 0.58 -0.75 4.63 4.65 3i56A1 ASP 132 HB2 0.02 0.26 -0.20 -0.04 2.71 2.75 3i56A1 ASP 132 HB3 0.02 -0.48 0.12 -0.04 2.70 2.33 3i56A1 ARG 133 H 0.03 0.09 0.21 -0.55 8.46 8.24 3i56A1 ARG 133 HA 0.04 0.21 0.72 -0.75 4.34 4.56 3i56A1 ARG 133 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 3i56A1 ARG 133 HB3 0.02 0.04 0.11 -0.04 1.80 1.93 3i56A1 ARG 133 HG2 0.02 0.07 -0.01 -0.04 1.67 1.71 3i56A1 ARG 133 HG3 0.02 -0.07 -0.05 -0.04 1.67 1.53 3i56A1 ARG 133 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 3i56A1 ARG 133 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 3i56A1 ASN 134 H 0.02 -0.16 0.09 -0.55 8.53 7.93 3i56A1 ASN 134 HA 0.01 0.24 0.87 -0.75 4.76 5.12 3i56A1 ASN 134 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 3i56A1 ASN 134 HB3 0.01 0.05 -0.00 -0.04 2.79 2.80 3i56A1 ASN 134 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 3i56A1 ASN 134 HD22 0.01 -0.03 0.08 -0.04 7.74 7.76 3i56A1 VAL 135 H 0.01 -0.03 0.05 -0.55 8.24 7.72 3i56A1 VAL 135 HA -0.01 0.41 1.02 -0.75 4.13 4.81 3i56A1 VAL 135 HB -0.00 0.01 -0.22 -0.04 2.12 1.87 3i56A1 VAL 135 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 3i56A1 VAL 135 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3i56A1 ALA 136 H -0.04 0.95 0.18 -0.55 8.40 8.95 3i56A1 ALA 136 HA -0.15 0.29 0.79 -0.75 4.34 4.52 3i56A1 ALA 136 HB3 -0.15 0.01 -0.07 -0.04 1.41 1.15 3i56A1 VAL 137 H -0.06 0.20 0.07 -0.55 8.24 7.90 3i56A1 VAL 137 HA -0.04 0.19 0.78 -0.75 4.13 4.31 3i56A1 VAL 137 HB -0.03 -0.15 0.17 -0.04 2.12 2.07 3i56A1 VAL 137 HG13 -0.03 0.01 -0.29 -0.04 0.97 0.62 3i56A1 VAL 137 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 3i56A1 VAL 138 H -0.04 0.71 0.37 -0.55 8.24 8.73 3i56A1 VAL 138 HA -0.03 0.21 0.89 -0.75 4.13 4.45 3i56A1 VAL 138 HB -0.04 -0.06 0.05 -0.04 2.12 2.04 3i56A1 VAL 138 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.63 3i56A1 VAL 138 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.85 3i56A1 LYS 139 H -0.02 0.86 0.29 -0.55 8.42 8.99 3i56A1 LYS 139 HA -0.05 0.27 0.94 -0.75 4.32 4.73 3i56A1 LYS 139 HB2 -0.02 -0.02 0.00 -0.04 1.87 1.78 3i56A1 LYS 139 HB3 -0.02 -0.04 0.21 -0.04 1.79 1.90 3i56A1 LYS 139 HG2 -0.03 0.08 -0.25 -0.04 1.46 1.23 3i56A1 LYS 139 HG3 -0.02 0.00 -0.25 -0.04 1.46 1.15 3i56A1 LYS 139 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 3i56A1 LYS 139 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.56 3i56A1 LYS 139 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 3i56A1 LYS 139 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.92 3i56A1 LEU 140 H -0.08 0.44 0.25 -0.55 8.37 8.43 3i56A1 LEU 140 HA -0.04 0.09 0.46 -0.75 4.35 4.10 3i56A1 LEU 140 HB2 -0.12 -0.09 0.15 -0.04 1.64 1.53 3i56A1 LEU 140 HB3 -0.11 -0.02 0.14 -0.04 1.64 1.60 3i56A1 LEU 140 HG -0.21 0.11 0.07 -0.04 1.64 1.56 3i56A1 LEU 140 HD13 -0.60 -0.00 -0.01 -0.04 0.93 0.27 3i56A1 LEU 140 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 3i56A1 PRO 141 HA -0.01 0.20 0.51 -0.51 4.44 4.63 3i56A1 PRO 141 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 3i56A1 PRO 141 HB3 0.01 0.03 0.22 -0.04 2.02 2.23 3i56A1 PRO 141 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 3i56A1 PRO 141 HG3 0.02 -0.05 0.10 -0.04 2.03 2.07 3i56A1 PRO 141 HD2 -0.00 -0.02 0.23 -0.04 3.68 3.84 3i56A1 PRO 141 HD3 0.01 0.30 -0.01 -0.04 3.65 3.91 3i56A1 SER 142 H -0.03 -0.01 -0.45 -0.55 8.46 7.42 3i56A1 SER 142 HA -0.01 0.16 0.54 -0.75 4.49 4.42 3i56A1 SER 142 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 3i56A1 SER 142 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 3i56A1 GLY 143 H -0.03 0.57 -0.16 -0.55 8.43 8.26 3i56A1 GLY 143 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 3i56A1 GLY 143 HA3 -0.02 0.14 0.63 -0.51 4.01 4.26 3i56A1 GLU 144 H -0.05 -0.05 -0.06 -0.55 8.60 7.89 3i56A1 GLU 144 HA -0.04 0.17 0.64 -0.75 4.29 4.31 3i56A1 GLU 144 HB2 -0.05 0.03 -0.05 -0.04 2.09 1.97 3i56A1 GLU 144 HB3 -0.10 -0.09 -0.01 -0.04 1.99 1.76 3i56A1 GLU 144 HG2 -0.06 0.01 -0.11 -0.04 2.34 2.14 3i56A1 GLU 144 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 3i56A1 MET 145 H -0.04 0.18 0.12 -0.55 8.47 8.19 3i56A1 MET 145 HA -0.05 0.20 0.67 -0.75 4.52 4.59 3i56A1 MET 145 HB2 -0.03 -0.02 0.19 -0.04 2.15 2.25 3i56A1 MET 145 HB3 -0.03 -0.01 -0.03 -0.04 2.03 1.93 3i56A1 MET 145 HG2 -0.03 0.02 0.04 -0.04 2.63 2.63 3i56A1 MET 145 HG3 -0.02 -0.00 0.00 -0.04 2.56 2.50 3i56A1 MET 145 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 3i56A1 LYS 146 H -0.09 0.72 0.34 -0.55 8.42 8.85 3i56A1 LYS 146 HA -0.08 0.07 0.74 -0.75 4.32 4.30 3i56A1 LYS 146 HB2 -0.23 -0.06 0.04 -0.04 1.87 1.58 3i56A1 LYS 146 HB3 -0.14 -0.00 0.17 -0.04 1.79 1.77 3i56A1 LYS 146 HG2 -0.32 -0.04 -0.06 -0.04 1.46 1.01 3i56A1 LYS 146 HG3 -0.07 0.11 -0.22 -0.04 1.46 1.24 3i56A1 LYS 146 HD2 -0.10 0.02 0.02 -0.04 1.69 1.59 3i56A1 LYS 146 HD3 -0.28 -0.05 -0.04 -0.04 1.68 1.27 3i56A1 LYS 146 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.85 3i56A1 LYS 146 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 3i56A1 ARG 147 H -0.03 0.19 0.16 -0.55 8.46 8.22 3i56A1 ARG 147 HA -0.02 0.01 0.52 -0.75 4.34 4.10 3i56A1 ARG 147 HB2 -0.01 0.00 0.18 -0.04 1.90 2.02 3i56A1 ARG 147 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 3i56A1 ARG 147 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.51 3i56A1 ARG 147 HG3 -0.02 0.08 0.02 -0.04 1.67 1.71 3i56A1 ARG 147 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 3i56A1 ARG 147 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 3i56A1 LEU 148 H -0.02 0.50 0.22 -0.55 8.37 8.53 3i56A1 LEU 148 HA 0.02 0.20 1.04 -0.75 4.35 4.86 3i56A1 LEU 148 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 3i56A1 LEU 148 HB3 0.04 0.07 0.05 -0.04 1.64 1.75 3i56A1 LEU 148 HG 0.04 -0.09 -0.30 -0.04 1.64 1.25 3i56A1 LEU 148 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.01 3i56A1 LEU 148 HD23 0.13 -0.00 0.16 -0.04 0.89 1.14 3i56A1 ASP 149 H 0.03 0.19 0.20 -0.55 8.40 8.27 3i56A1 ASP 149 HA 0.01 0.27 0.53 -0.75 4.63 4.68 3i56A1 ASP 149 HB2 0.02 0.07 0.20 -0.04 2.71 2.96 3i56A1 ASP 149 HB3 0.02 -0.09 0.12 -0.04 2.70 2.70 3i56A1 PRO 150 HA -0.01 0.13 0.44 -0.51 4.44 4.49 3i56A1 PRO 150 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.24 3i56A1 PRO 150 HB3 0.02 0.07 -0.09 -0.04 2.02 1.98 3i56A1 PRO 150 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 3i56A1 PRO 150 HG3 0.03 0.19 -0.17 -0.04 2.03 2.03 3i56A1 PRO 150 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 3i56A1 PRO 150 HD3 0.00 0.17 -0.14 -0.04 3.65 3.65 3i56A1 GLN 151 H 0.02 0.11 -0.31 -0.55 8.47 7.74 3i56A1 GLN 151 HA 0.02 0.11 0.49 -0.75 4.36 4.22 3i56A1 GLN 151 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 3i56A1 GLN 151 HB3 0.01 0.00 0.02 -0.04 2.02 2.02 3i56A1 GLN 151 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 3i56A1 GLN 151 HG3 0.01 -0.04 0.10 -0.04 2.39 2.42 3i56A1 GLN 151 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 3i56A1 GLN 151 HE22 0.00 0.00 0.04 -0.04 7.69 7.70 3i56A1 CYS 152 H 0.02 0.36 -0.48 -0.55 8.50 7.86 3i56A1 CYS 152 HA 0.03 -0.13 0.46 -0.75 4.58 4.19 3i56A1 CYS 152 HB2 0.04 0.23 0.10 -0.04 2.97 3.29 3i56A1 CYS 152 HB3 0.05 0.02 -0.09 -0.04 2.97 2.91 3i56A1 ARG 153 H 0.05 -0.05 0.21 -0.55 8.46 8.11 3i56A1 ARG 153 HA 0.00 0.12 0.32 -0.75 4.34 4.03 3i56A1 ARG 153 HB2 0.10 -0.08 0.01 -0.04 1.90 1.88 3i56A1 ARG 153 HB3 -0.13 0.08 -0.14 -0.04 1.80 1.57 3i56A1 ARG 153 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.56 3i56A1 ARG 153 HG3 0.02 -0.12 0.11 -0.04 1.67 1.64 3i56A1 ARG 153 HD2 -0.11 0.04 -0.11 -0.04 3.22 3.00 3i56A1 ARG 153 HD3 -0.05 -0.02 -0.09 -0.04 3.22 3.02 3i56A1 ALA 154 H -0.02 0.45 0.14 -0.55 8.40 8.42 3i56A1 ALA 154 HA 0.16 0.28 0.53 -0.75 4.34 4.56 3i56A1 ALA 154 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 3i56A1 THR 155 H 0.11 0.64 0.22 -0.55 8.28 8.71 3i56A1 THR 155 HA -0.00 0.20 0.76 -0.75 4.39 4.59 3i56A1 THR 155 HB 0.08 -0.01 -0.10 -0.04 4.32 4.25 3i56A1 THR 155 HG23 0.04 0.03 -0.23 -0.04 1.22 1.02 3i56A1 ILE 156 H 0.01 0.39 0.25 -0.55 8.25 8.35 3i56A1 ILE 156 HA 0.02 0.16 0.78 -0.75 4.18 4.39 3i56A1 ILE 156 HB 0.01 0.01 0.17 -0.04 1.89 2.04 3i56A1 ILE 156 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 3i56A1 ILE 156 HG13 0.01 0.09 0.06 -0.04 1.21 1.33 3i56A1 ILE 156 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 3i56A1 ILE 156 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 3i56A1 GLY 157 H 0.02 0.73 0.31 -0.55 8.43 8.94 3i56A1 GLY 157 HA2 0.01 -0.02 0.31 -0.51 4.01 3.81 3i56A1 GLY 157 HA3 0.01 0.12 0.84 -0.51 4.01 4.48 3i56A1 VAL 158 H 0.01 0.06 0.15 -0.55 8.24 7.92 3i56A1 VAL 158 HA 0.02 0.21 0.71 -0.75 4.13 4.31 3i56A1 VAL 158 HB 0.01 0.19 -0.09 -0.04 2.12 2.19 3i56A1 VAL 158 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 3i56A1 VAL 158 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 3i56A1 VAL 159 H 0.01 0.56 0.07 -0.55 8.24 8.33 3i56A1 VAL 159 HA 0.01 0.08 0.28 -0.75 4.13 3.75 3i56A1 VAL 159 HB 0.01 -0.13 -0.01 -0.04 2.12 1.95 3i56A1 VAL 159 HG13 -0.00 0.07 -0.23 -0.04 0.97 0.77 3i56A1 VAL 159 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 3i56A1 ALA 160 H 0.00 0.48 0.21 -0.55 8.40 8.54 3i56A1 ALA 160 HA 0.00 0.01 0.52 -0.75 4.34 4.11 3i56A1 ALA 160 HB3 0.00 0.04 -0.04 -0.04 1.41 1.38 3i56A1 GLY 161 H 0.00 0.11 0.16 -0.55 8.43 8.15 3i56A1 GLY 161 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 3i56A1 GLY 161 HA3 -0.00 0.12 0.46 -0.51 4.01 4.09 3i56A1 GLY 162 H -0.00 0.01 -0.10 -0.55 8.43 7.79 3i56A1 GLY 162 HA2 -0.00 0.05 0.10 -0.51 4.01 3.65 3i56A1 GLY 162 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 3i56A1 GLY 163 H -0.01 0.16 0.13 -0.55 8.43 8.16 3i56A1 GLY 163 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 3i56A1 GLY 163 HA3 -0.02 0.09 0.35 -0.51 4.01 3.93 3i56A1 ARG 164 H -0.02 0.17 -0.03 -0.55 8.46 8.02 3i56A1 ARG 164 HA -0.05 0.12 0.46 -0.75 4.34 4.13 3i56A1 ARG 164 HB2 -0.02 0.25 0.14 -0.04 1.90 2.23 3i56A1 ARG 164 HB3 -0.03 -0.08 0.11 -0.04 1.80 1.76 3i56A1 ARG 164 HG2 -0.07 -0.04 -0.01 -0.04 1.67 1.51 3i56A1 ARG 164 HG3 -0.03 0.01 0.09 -0.04 1.67 1.70 3i56A1 ARG 164 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3i56A1 ARG 164 HD3 -0.00 0.19 0.12 -0.04 3.22 3.49 3i56A1 THR 165 H -0.04 0.01 -0.09 -0.55 8.28 7.62 3i56A1 THR 165 HA -0.08 0.12 0.31 -0.75 4.39 3.98 3i56A1 THR 165 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 3i56A1 THR 165 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.13 3i56A1 ASP 166 H -0.05 0.08 -0.55 -0.55 8.40 7.34 3i56A1 ASP 166 HA -0.03 -0.02 0.19 -0.75 4.63 4.01 3i56A1 ASP 166 HB2 -0.04 0.18 0.07 -0.04 2.71 2.88 3i56A1 ASP 166 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.57 3i56A1 LYS 167 H -0.09 0.21 -0.18 -0.55 8.42 7.81 3i56A1 LYS 167 HA -0.06 0.07 0.63 -0.75 4.32 4.20 3i56A1 LYS 167 HB2 -0.06 -0.06 0.07 -0.04 1.87 1.78 3i56A1 LYS 167 HB3 -0.12 0.06 0.08 -0.04 1.79 1.77 3i56A1 LYS 167 HG2 -0.08 0.21 -0.10 -0.04 1.46 1.45 3i56A1 LYS 167 HG3 -0.04 -0.07 0.04 -0.04 1.46 1.34 3i56A1 LYS 167 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 3i56A1 LYS 167 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.54 3i56A1 LYS 167 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3i56A1 LYS 167 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3i56A1 PRO 168 HA -0.10 0.12 0.54 -0.51 4.44 4.49 3i56A1 PRO 168 HB2 0.03 -0.17 0.06 -0.04 2.28 2.16 3i56A1 PRO 168 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 3i56A1 PRO 168 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3i56A1 PRO 168 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 3i56A1 PRO 168 HD2 -0.04 0.04 0.27 -0.04 3.68 3.92 3i56A1 PRO 168 HD3 -0.03 0.26 0.24 -0.04 3.65 4.07 3i56A1 PHE 169 H 0.09 0.14 0.13 -0.55 8.34 8.15 3i56A1 PHE 169 HA -0.00 0.17 0.45 -0.75 4.62 4.48 3i56A1 PHE 169 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 3i56A1 PHE 169 HB3 -0.01 -0.03 -0.02 -0.04 3.06 2.96 3i56A1 PHE 169 HD2 -0.02 -0.05 -0.06 -0.04 7.28 7.11 3i56A1 PHE 169 HE2 -0.04 0.03 -0.04 -0.04 7.38 7.28 3i56A1 PHE 169 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 3i56A1 VAL 170 H 0.12 0.03 -0.30 -0.55 8.24 7.54 3i56A1 VAL 170 HA 0.07 0.01 0.32 -0.75 4.13 3.77 3i56A1 VAL 170 HB 0.06 0.16 -0.08 -0.04 2.12 2.22 3i56A1 VAL 170 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.87 3i56A1 VAL 170 HG23 0.03 0.05 -0.14 -0.04 0.95 0.84 3i56A1 LYS 171 H 0.11 0.74 0.28 -0.55 8.42 9.00 3i56A1 LYS 171 HA 0.08 0.20 0.91 -0.75 4.32 4.75 3i56A1 LYS 171 HB2 0.06 -0.11 0.12 -0.04 1.87 1.89 3i56A1 LYS 171 HB3 0.05 0.10 -0.01 -0.04 1.79 1.89 3i56A1 LYS 171 HG2 0.07 0.16 0.16 -0.04 1.46 1.81 3i56A1 LYS 171 HG3 0.07 -0.21 0.03 -0.04 1.46 1.31 3i56A1 LYS 171 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 3i56A1 LYS 171 HD3 0.05 0.05 0.01 -0.04 1.68 1.75 3i56A1 LYS 171 HE2 0.06 0.07 0.01 -0.04 2.99 3.09 3i56A1 LYS 171 HE3 0.07 -0.08 -0.02 -0.04 2.99 2.92 3i56A1 ALA 172 H 0.09 0.22 0.15 -0.55 8.40 8.32 3i56A1 ALA 172 HA 0.15 0.09 0.38 -0.75 4.34 4.21 3i56A1 ALA 172 HB3 0.25 0.04 0.10 -0.04 1.41 1.76 3i56A1 GLY 173 H 0.05 0.08 -0.22 -0.55 8.43 7.79 3i56A1 GLY 173 HA2 -0.10 0.09 0.32 -0.51 4.01 3.81 3i56A1 GLY 173 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 3i56A1 ASN 174 H 0.04 0.33 -0.30 -0.55 8.53 8.05 3i56A1 ASN 174 HA 0.16 0.08 0.46 -0.75 4.76 4.71 3i56A1 ASN 174 HB2 0.19 0.22 0.23 -0.04 2.88 3.48 3i56A1 ASN 174 HB3 0.30 0.01 0.09 -0.04 2.79 3.16 3i56A1 ASN 174 HD21 0.08 -0.08 0.06 -0.04 7.03 7.05 3i56A1 ASN 174 HD22 0.13 0.42 0.21 -0.04 7.74 8.46 3i56A1 LYS 175 H -0.26 0.22 -0.14 -0.55 8.42 7.68 3i56A1 LYS 175 HA -1.11 0.07 0.39 -0.75 4.32 2.91 3i56A1 LYS 175 HB2 -0.48 -0.02 0.13 -0.04 1.87 1.46 3i56A1 LYS 175 HB3 -1.39 0.04 -0.02 -0.04 1.79 0.39 3i56A1 LYS 175 HG2 -1.62 -0.00 0.01 -0.04 1.46 -0.19 3i56A1 LYS 175 HG3 -0.42 -0.03 -0.01 -0.04 1.46 0.95 3i56A1 LYS 175 HD2 -1.19 -0.00 -0.06 -0.04 1.69 0.40 3i56A1 LYS 175 HD3 -0.97 -0.01 0.04 -0.04 1.68 0.70 3i56A1 LYS 175 HE2 -0.26 0.03 -0.04 -0.04 2.99 2.68 3i56A1 LYS 175 HE3 -0.47 0.02 -0.02 -0.04 2.99 2.48 3i56A1 HIS 176 H -0.45 0.42 -0.19 -0.55 8.41 7.64 3i56A1 HIS 176 HA -0.72 0.04 0.28 -0.75 4.63 3.47 3i56A1 HIS 176 HB2 -0.09 -0.04 0.04 -0.04 3.26 3.14 3i56A1 HIS 176 HB3 -0.41 0.19 0.15 -0.04 3.20 3.08 3i56A1 HIS 176 HD2 -0.77 0.02 -0.14 -0.04 6.97 6.04 3i56A1 HIS 176 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 3i56A1 HIS 177 H -0.21 0.34 -0.19 -0.55 8.41 7.80 3i56A1 HIS 177 HA -0.08 0.03 0.38 -0.75 4.63 4.20 3i56A1 HIS 177 HB2 -0.00 0.11 0.16 -0.04 3.26 3.48 3i56A1 HIS 177 HB3 0.01 -0.01 0.05 -0.04 3.20 3.20 3i56A1 HIS 177 HD2 0.04 -0.05 -0.04 -0.04 6.97 6.87 3i56A1 HIS 177 HE1 0.11 -0.03 -0.01 -0.04 7.75 7.78 3i56A1 LYS 178 H -0.13 0.32 -0.25 -0.55 8.42 7.80 3i56A1 LYS 178 HA 0.02 0.05 0.29 -0.75 4.32 3.93 3i56A1 LYS 178 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 3i56A1 LYS 178 HB3 -0.23 0.03 0.10 -0.04 1.79 1.65 3i56A1 LYS 178 HG2 0.04 0.03 -0.02 -0.04 1.46 1.46 3i56A1 LYS 178 HG3 0.15 -0.01 -0.01 -0.04 1.46 1.54 3i56A1 LYS 178 HD2 0.40 -0.04 -0.04 -0.04 1.69 1.96 3i56A1 LYS 178 HD3 -0.00 -0.01 -0.13 -0.04 1.68 1.50 3i56A1 LYS 178 HE2 0.06 0.04 -0.11 -0.04 2.99 2.94 3i56A1 LYS 178 HE3 0.12 0.01 -0.06 -0.04 2.99 3.02 3i56A1 MET 179 H -0.38 0.59 -0.07 -0.55 8.47 8.07 3i56A1 MET 179 HA -0.14 -0.01 0.26 -0.75 4.52 3.87 3i56A1 MET 179 HB2 -0.65 0.17 0.09 -0.04 2.15 1.72 3i56A1 MET 179 HB3 -0.22 0.05 -0.05 -0.04 2.03 1.77 3i56A1 MET 179 HG2 -0.05 -0.07 -0.17 -0.04 2.63 2.31 3i56A1 MET 179 HG3 -0.07 0.00 -0.06 -0.04 2.56 2.39 3i56A1 MET 179 HE3 -0.02 -0.00 -0.10 -0.04 2.10 1.93 3i56A1 LYS 180 H -0.19 0.35 -0.38 -0.55 8.42 7.65 3i56A1 LYS 180 HA -0.09 0.06 0.38 -0.75 4.32 3.91 3i56A1 LYS 180 HB2 -0.29 0.03 0.11 -0.04 1.87 1.68 3i56A1 LYS 180 HB3 -0.06 0.12 0.09 -0.04 1.79 1.90 3i56A1 LYS 180 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 3i56A1 LYS 180 HG3 -0.06 0.00 0.13 -0.04 1.46 1.49 3i56A1 LYS 180 HD2 -0.09 -0.03 0.00 -0.04 1.69 1.53 3i56A1 LYS 180 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3i56A1 LYS 180 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 3i56A1 LYS 180 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 3i56A1 ALA 181 H -0.02 0.43 -0.49 -0.55 8.40 7.77 3i56A1 ALA 181 HA 0.07 0.09 0.80 -0.75 4.34 4.55 3i56A1 ALA 181 HB3 0.08 0.01 0.12 -0.04 1.41 1.59 3i56A1 ARG 182 H 0.03 0.49 -0.17 -0.55 8.46 8.26 3i56A1 ARG 182 HA 0.15 0.13 0.82 -0.75 4.34 4.69 3i56A1 ARG 182 HB2 0.02 0.06 -0.01 -0.04 1.90 1.93 3i56A1 ARG 182 HB3 0.06 -0.15 0.06 -0.04 1.80 1.72 3i56A1 ARG 182 HG2 0.02 0.12 -0.30 -0.04 1.67 1.47 3i56A1 ARG 182 HG3 0.01 -0.10 -0.12 -0.04 1.67 1.42 3i56A1 ARG 182 HD2 0.04 -0.11 0.03 -0.04 3.22 3.15 3i56A1 ARG 182 HD3 0.06 0.24 0.01 -0.04 3.22 3.49 3i56A1 GLY 183 H 0.09 0.10 0.04 -0.55 8.43 8.11 3i56A1 GLY 183 HA2 0.06 0.37 0.51 -0.51 4.01 4.44 3i56A1 GLY 183 HA3 0.08 -0.10 0.30 -0.51 4.01 3.78 3i56A1 THR 184 H 0.06 0.51 -0.17 -0.55 8.28 8.12 3i56A1 THR 184 HA 0.13 0.09 0.76 -0.75 4.39 4.62 3i56A1 THR 184 HB 0.08 0.01 -0.22 -0.04 4.32 4.15 3i56A1 THR 184 HG23 0.12 0.02 -0.01 -0.04 1.22 1.32 3i56A1 LYS 185 H 0.16 0.09 0.12 -0.55 8.42 8.24 3i56A1 LYS 185 HA -0.00 0.20 0.71 -0.75 4.32 4.47 3i56A1 LYS 185 HB2 -0.12 0.04 -0.04 -0.04 1.87 1.72 3i56A1 LYS 185 HB3 0.20 -0.08 0.11 -0.04 1.79 1.98 3i56A1 LYS 185 HG2 0.07 -0.09 -0.05 -0.04 1.46 1.35 3i56A1 LYS 185 HG3 0.02 0.05 -0.21 -0.04 1.46 1.28 3i56A1 LYS 185 HD2 -0.09 0.06 0.05 -0.04 1.69 1.67 3i56A1 LYS 185 HD3 -0.30 -0.04 -0.04 -0.04 1.68 1.26 3i56A1 LYS 185 HE2 -0.06 -0.08 -0.06 -0.04 2.99 2.75 3i56A1 LYS 185 HE3 -0.06 0.06 -0.15 -0.04 2.99 2.80 3i56A1 TRP 186 H 0.14 0.35 0.14 -0.55 7.97 8.06 3i56A1 TRP 186 HA -0.02 0.02 0.41 -0.75 4.62 4.27 3i56A1 TRP 186 HB2 -0.04 0.07 -0.32 -0.04 3.23 2.90 3i56A1 TRP 186 HB3 -0.06 0.06 -0.08 -0.04 3.23 3.10 3i56A1 TRP 186 HD1 -0.04 0.04 -0.04 -0.04 7.22 7.14 3i56A1 TRP 186 HE1 -0.07 -0.03 -0.02 -0.04 10.20 10.04 3i56A1 TRP 186 HE3 -0.01 0.07 -0.28 -0.04 7.59 7.33 3i56A1 TRP 186 HZ2 -0.06 -0.05 -0.00 -0.04 7.44 7.28 3i56A1 TRP 186 HZ3 0.08 -0.01 -0.08 -0.04 7.13 7.08 3i56A1 TRP 186 HH2 -0.03 -0.10 -0.02 -0.04 7.19 7.00 3i56A1 PRO 187 HA -1.52 0.04 0.27 -0.51 4.44 2.71 3i56A1 PRO 187 HB2 -0.62 0.06 -0.01 -0.04 2.28 1.67 3i56A1 PRO 187 HB3 -1.58 0.01 0.07 -0.04 2.02 0.48 3i56A1 PRO 187 HG2 -0.36 0.01 -0.03 -0.04 2.03 1.62 3i56A1 PRO 187 HG3 -0.48 0.02 0.04 -0.04 2.03 1.57 3i56A1 PRO 187 HD2 -0.23 0.14 0.36 -0.04 3.68 3.92 3i56A1 PRO 187 HD3 -0.58 0.09 0.14 -0.04 3.65 3.25 3i56A1 ASN 188 H -0.42 0.14 0.08 -0.55 8.53 7.79 3i56A1 ASN 188 HA -0.10 0.17 0.84 -0.75 4.76 4.91 3i56A1 ASN 188 HB2 -0.06 -0.04 0.07 -0.04 2.88 2.81 3i56A1 ASN 188 HB3 -0.03 0.04 -0.00 -0.04 2.79 2.76 3i56A1 ASN 188 HD21 0.26 0.07 -0.00 -0.04 7.03 7.32 3i56A1 ASN 188 HD22 -0.02 -0.04 0.06 -0.04 7.74 7.70 3i56A1 VAL 189 H -0.08 0.23 0.09 -0.55 8.24 7.92 3i56A1 VAL 189 HA -0.09 0.09 0.67 -0.75 4.13 4.05 3i56A1 VAL 189 HB -0.06 -0.02 0.06 -0.04 2.12 2.05 3i56A1 VAL 189 HG13 -0.05 0.04 -0.15 -0.04 0.97 0.77 3i56A1 VAL 189 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 3i56A1 ARG 190 H -0.05 0.15 0.06 -0.55 8.46 8.07 3i56A1 ARG 190 HA -0.06 0.10 0.51 -0.75 4.34 4.14 3i56A1 ARG 190 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 3i56A1 ARG 190 HB3 -0.01 -0.12 -0.01 -0.04 1.80 1.62 3i56A1 ARG 190 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 3i56A1 ARG 190 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.61 3i56A1 ARG 190 HD2 -0.01 0.04 -0.00 -0.04 3.22 3.20 3i56A1 ARG 190 HD3 -0.03 -0.00 0.04 -0.04 3.22 3.19 3i56A1 GLY 191 H -0.14 0.17 0.14 -0.55 8.43 8.05 3i56A1 GLY 191 HA2 -0.34 0.14 0.32 -0.51 4.01 3.61 3i56A1 GLY 191 HA3 -0.69 0.03 0.30 -0.51 4.01 3.14 3i56A1 VAL 192 H 0.04 0.01 -0.22 -0.55 8.24 7.51 3i56A1 VAL 192 HA 0.07 0.48 0.13 -0.75 4.13 4.06 3i56A1 VAL 192 HB 0.01 -0.12 -0.03 -0.04 2.12 1.93 3i56A1 VAL 192 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.76 3i56A1 VAL 192 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 3i56A1 ALA 193 H -0.02 0.19 -0.89 -0.55 8.40 7.13 3i56A1 ALA 193 HA 0.00 0.17 0.61 -0.75 4.34 4.36 3i56A1 ALA 193 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 3i56A1 MET 194 H 0.01 0.50 -0.26 -0.55 8.47 8.17 3i56A1 MET 194 HA 0.00 0.12 0.71 -0.75 4.52 4.59 3i56A1 MET 194 HB2 0.04 0.12 0.06 -0.04 2.15 2.33 3i56A1 MET 194 HB3 0.03 -0.17 0.14 -0.04 2.03 1.99 3i56A1 MET 194 HG2 -0.02 -0.02 -0.11 -0.04 2.63 2.44 3i56A1 MET 194 HG3 -0.05 0.16 -0.08 -0.04 2.56 2.55 3i56A1 MET 194 HE3 -0.08 -0.03 -0.23 -0.04 2.10 1.71 3i56A1 ASN 195 H 0.02 0.06 0.14 -0.55 8.53 8.21 3i56A1 ASN 195 HA 0.02 0.21 0.70 -0.75 4.76 4.94 3i56A1 ASN 195 HB2 0.02 -0.05 0.09 -0.04 2.88 2.90 3i56A1 ASN 195 HB3 0.02 -0.08 0.09 -0.04 2.79 2.78 3i56A1 ASN 195 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 3i56A1 ASN 195 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 3i56A1 ALA 196 H 0.02 0.15 0.04 -0.55 8.40 8.07 3i56A1 ALA 196 HA 0.03 0.30 0.15 -0.75 4.34 4.07 3i56A1 ALA 196 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3i56A1 VAL 197 H 0.01 -0.01 -0.21 -0.55 8.24 7.48 3i56A1 VAL 197 HA -0.00 0.15 0.26 -0.75 4.13 3.78 3i56A1 VAL 197 HB 0.00 -0.00 0.07 -0.04 2.12 2.15 3i56A1 VAL 197 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 3i56A1 VAL 197 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 3i56A1 ASP 198 H 0.03 0.09 -0.42 -0.55 8.40 7.55 3i56A1 ASP 198 HA 0.02 0.17 0.47 -0.75 4.63 4.53 3i56A1 ASP 198 HB2 0.04 -0.06 0.11 -0.04 2.71 2.75 3i56A1 ASP 198 HB3 0.05 -0.02 0.01 -0.04 2.70 2.69 3i56A1 HIS 199 H 0.07 0.48 -0.05 -0.55 8.41 8.36 3i56A1 HIS 199 HA -0.06 0.17 0.66 -0.75 4.63 4.64 3i56A1 HIS 199 HB2 -0.02 0.03 -0.27 -0.04 3.26 2.97 3i56A1 HIS 199 HB3 0.00 0.02 -0.04 -0.04 3.20 3.14 3i56A1 HIS 199 HD2 -0.06 0.01 0.14 -0.04 6.97 7.01 3i56A1 HIS 199 HE1 -0.50 -0.01 0.02 -0.04 7.75 7.21 3i56A1 PRO 200 HA -0.10 0.16 0.49 -0.51 4.44 4.48 3i56A1 PRO 200 HB2 -0.65 -0.07 0.02 -0.04 2.28 1.53 3i56A1 PRO 200 HB3 -0.21 0.05 0.12 -0.04 2.02 1.93 3i56A1 PRO 200 HG2 -0.44 0.03 0.06 -0.04 2.03 1.64 3i56A1 PRO 200 HG3 -0.25 0.15 0.15 -0.04 2.03 2.03 3i56A1 PRO 200 HD2 -1.37 -0.03 0.19 -0.04 3.68 2.43 3i56A1 PRO 200 HD3 -0.41 0.24 0.13 -0.04 3.65 3.57 3i56A1 PHE 201 H 0.28 -0.01 -0.42 -0.55 8.34 7.64 3i56A1 PHE 201 HA 0.01 0.06 0.76 -0.75 4.62 4.70 3i56A1 PHE 201 HB2 0.24 -0.13 -0.20 -0.04 3.15 3.02 3i56A1 PHE 201 HB3 0.04 0.01 -0.01 -0.04 3.06 3.06 3i56A1 PHE 201 HD2 0.04 -0.02 -0.13 -0.04 7.28 7.14 3i56A1 PHE 201 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 3i56A1 PHE 201 HZ 0.03 0.11 -0.04 -0.04 7.32 7.38 3i56A1 GLY 202 H 0.16 0.39 -0.44 -0.55 8.43 7.99 3i56A1 GLY 202 HA2 0.08 0.23 0.33 -0.51 4.01 4.14 3i56A1 GLY 202 HA3 0.09 0.03 -0.30 -0.51 4.01 3.31 3i56A1 GLY 203 H 0.03 0.49 0.16 -0.55 8.43 8.57 3i56A1 GLY 203 HA2 0.02 -0.12 0.35 -0.51 4.01 3.75 3i56A1 GLY 203 HA3 0.02 0.12 0.89 -0.51 4.01 4.53 3i56A1 GLY 204 H 0.03 -0.00 0.14 -0.55 8.43 8.05 3i56A1 GLY 204 HA2 0.07 -0.05 0.38 -0.51 4.01 3.90 3i56A1 GLY 204 HA3 0.10 0.24 0.43 -0.51 4.01 4.26 3i56A1 GLY 205 H 0.07 0.08 0.20 -0.55 8.43 8.23 3i56A1 GLY 205 HA2 0.03 0.14 0.71 -0.51 4.01 4.38 3i56A1 GLY 205 HA3 0.02 -0.03 0.32 -0.51 4.01 3.82 3i56A1 ARG 206 H 0.09 0.07 0.12 -0.55 8.46 8.18 3i56A1 ARG 206 HA 0.03 0.16 0.73 -0.75 4.34 4.51 3i56A1 ARG 206 HB2 0.00 0.02 0.03 -0.04 1.90 1.91 3i56A1 ARG 206 HB3 -0.01 -0.00 -0.05 -0.04 1.80 1.69 3i56A1 ARG 206 HG2 -0.05 -0.13 -0.01 -0.04 1.67 1.44 3i56A1 ARG 206 HG3 0.01 0.07 -0.32 -0.04 1.67 1.39 3i56A1 ARG 206 HD2 -0.20 0.05 -0.13 -0.04 3.22 2.91 3i56A1 ARG 206 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.03 3i56A1 GLN 207 H 0.04 0.08 0.09 -0.55 8.47 8.14 3i56A1 GLN 207 HA 0.07 0.31 0.66 -0.75 4.36 4.65 3i56A1 GLN 207 HB2 0.02 -0.09 0.16 -0.04 2.15 2.21 3i56A1 GLN 207 HB3 0.02 -0.06 -0.06 -0.04 2.02 1.89 3i56A1 GLN 207 HG2 0.02 0.34 -0.02 -0.04 2.40 2.70 3i56A1 GLN 207 HG3 0.02 -0.07 -0.03 -0.04 2.39 2.28 3i56A1 GLN 207 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 3i56A1 GLN 207 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 3i56A1 HIS 208 H 0.03 0.54 0.26 -0.55 8.41 8.70 3i56A1 HIS 208 HA -0.07 0.00 0.45 -0.75 4.63 4.26 3i56A1 HIS 208 HB2 -0.05 0.00 0.08 -0.04 3.26 3.26 3i56A1 HIS 208 HB3 -0.03 0.01 -0.22 -0.04 3.20 2.92 3i56A1 HIS 208 HD2 -0.03 0.05 -0.09 -0.04 6.97 6.85 3i56A1 HIS 208 HE1 0.00 -0.13 -0.04 -0.04 7.75 7.53 3i56A1 PRO 209 HA -0.30 0.14 0.69 -0.51 4.44 4.47 3i56A1 PRO 209 HB2 -0.63 0.18 0.03 -0.04 2.28 1.81 3i56A1 PRO 209 HB3 -1.18 -0.08 0.10 -0.04 2.02 0.82 3i56A1 PRO 209 HG2 -0.19 0.09 0.06 -0.04 2.03 1.94 3i56A1 PRO 209 HG3 -0.33 -0.06 0.08 -0.04 2.03 1.69 3i56A1 PRO 209 HD2 -0.06 0.09 0.21 -0.04 3.68 3.87 3i56A1 PRO 209 HD3 -0.21 0.04 0.10 -0.04 3.65 3.55 3i56A1 GLY 210 H -0.01 0.13 0.18 -0.55 8.43 8.17 3i56A1 GLY 210 HA2 -0.15 0.07 0.45 -0.51 4.01 3.87 3i56A1 GLY 210 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 3i56A1 LYS 211 H 0.06 0.05 -0.03 -0.55 8.42 7.94 3i56A1 LYS 211 HA 0.02 0.18 0.70 -0.75 4.32 4.46 3i56A1 LYS 211 HB2 0.11 -0.01 0.00 -0.04 1.87 1.93 3i56A1 LYS 211 HB3 0.05 0.06 0.13 -0.04 1.79 2.00 3i56A1 LYS 211 HG2 0.03 0.03 -0.04 -0.04 1.46 1.43 3i56A1 LYS 211 HG3 0.04 -0.05 -0.26 -0.04 1.46 1.15 3i56A1 LYS 211 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 3i56A1 LYS 211 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 3i56A1 LYS 211 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3i56A1 LYS 211 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3i56A1 PRO 212 HA -0.01 0.01 0.63 -0.51 4.44 4.56 3i56A1 PRO 212 HB2 0.03 0.01 0.03 -0.04 2.28 2.30 3i56A1 PRO 212 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3i56A1 PRO 212 HG2 0.04 0.07 0.13 -0.04 2.03 2.22 3i56A1 PRO 212 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 3i56A1 PRO 212 HD2 0.03 0.10 0.20 -0.04 3.68 3.97 3i56A1 PRO 212 HD3 0.02 0.13 0.06 -0.04 3.65 3.81 3i56A1 LYS 213 H -0.02 0.10 0.17 -0.55 8.42 8.12 3i56A1 LYS 213 HA 0.26 0.12 0.35 -0.75 4.32 4.30 3i56A1 LYS 213 HB2 0.02 -0.00 0.13 -0.04 1.87 1.98 3i56A1 LYS 213 HB3 0.12 -0.13 0.15 -0.04 1.79 1.88 3i56A1 LYS 213 HG2 -0.44 0.05 0.07 -0.04 1.46 1.09 3i56A1 LYS 213 HG3 -0.14 0.04 0.13 -0.04 1.46 1.44 3i56A1 LYS 213 HD2 -0.05 -0.06 0.05 -0.04 1.69 1.59 3i56A1 LYS 213 HD3 -0.20 0.03 0.05 -0.04 1.68 1.52 3i56A1 LYS 213 HE2 -0.04 0.03 0.05 -0.04 2.99 2.98 3i56A1 LYS 213 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 3i56A1 SER 214 H 0.05 0.00 -0.23 -0.55 8.46 7.74 3i56A1 SER 214 HA 0.06 0.26 0.66 -0.75 4.49 4.71 3i56A1 SER 214 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 3i56A1 SER 214 HB3 0.03 0.06 -0.01 -0.04 3.93 3.97 3i56A1 ILE 215 H 0.05 0.54 0.36 -0.55 8.25 8.64 3i56A1 ILE 215 HA 0.03 0.14 0.92 -0.75 4.18 4.51 3i56A1 ILE 215 HB 0.03 0.16 0.03 -0.04 1.89 2.07 3i56A1 ILE 215 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.36 3i56A1 ILE 215 HG13 -0.01 0.00 0.04 -0.04 1.21 1.21 3i56A1 ILE 215 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 3i56A1 ILE 215 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 3i56A1 SER 216 H 0.01 0.14 0.15 -0.55 8.46 8.21 3i56A1 SER 216 HA 0.01 0.09 0.49 -0.75 4.49 4.33 3i56A1 SER 216 HB2 0.00 0.09 0.11 -0.04 3.95 4.12 3i56A1 SER 216 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 3i56A1 ARG 217 H 0.00 0.16 0.20 -0.55 8.46 8.27 3i56A1 ARG 217 HA -0.00 0.13 0.48 -0.75 4.34 4.20 3i56A1 ARG 217 HB2 0.00 -0.05 0.19 -0.04 1.90 2.00 3i56A1 ARG 217 HB3 -0.00 0.05 -0.06 -0.04 1.80 1.75 3i56A1 ARG 217 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 3i56A1 ARG 217 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 3i56A1 ARG 217 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 3i56A1 ARG 217 HD3 -0.00 0.02 0.07 -0.04 3.22 3.27 3i56A1 ASN 218 H -0.00 -0.02 -0.12 -0.55 8.53 7.84 3i56A1 ASN 218 HA -0.01 0.17 0.40 -0.75 4.76 4.56 3i56A1 ASN 218 HB2 -0.00 -0.03 0.00 -0.04 2.88 2.80 3i56A1 ASN 218 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 3i56A1 ASN 218 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 3i56A1 ASN 218 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 3i56A1 ALA 219 H -0.01 0.18 -0.77 -0.55 8.40 7.25 3i56A1 ALA 219 HA -0.02 0.05 0.33 -0.75 4.34 3.95 3i56A1 ALA 219 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 3i56A1 PRO 220 HA -0.03 0.21 0.58 -0.51 4.44 4.69 3i56A1 PRO 220 HB2 -0.03 0.10 -0.03 -0.04 2.28 2.28 3i56A1 PRO 220 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3i56A1 PRO 220 HG2 -0.04 -0.07 -0.01 -0.04 2.03 1.86 3i56A1 PRO 220 HG3 -0.03 0.06 0.02 -0.04 2.03 2.04 3i56A1 PRO 220 HD2 -0.03 0.02 0.17 -0.04 3.68 3.80 3i56A1 PRO 220 HD3 -0.02 0.19 0.15 -0.04 3.65 3.93 3i56A1 PRO 221 HA -0.05 -0.02 0.62 -0.51 4.44 4.48 3i56A1 PRO 221 HB2 -0.04 0.02 0.09 -0.04 2.28 2.30 3i56A1 PRO 221 HB3 -0.04 0.07 0.13 -0.04 2.02 2.14 3i56A1 PRO 221 HG2 -0.03 0.02 0.18 -0.04 2.03 2.16 3i56A1 PRO 221 HG3 -0.03 0.06 0.11 -0.04 2.03 2.14 3i56A1 PRO 221 HD2 -0.03 0.08 0.23 -0.04 3.68 3.93 3i56A1 PRO 221 HD3 -0.03 0.20 0.16 -0.04 3.65 3.95 3i56A1 GLY 222 H -0.08 0.08 0.21 -0.55 8.43 8.10 3i56A1 GLY 222 HA2 -0.09 -0.09 0.28 -0.51 4.01 3.60 3i56A1 GLY 222 HA3 -0.07 0.24 0.74 -0.51 4.01 4.41 3i56A1 ARG 223 H -0.08 0.42 0.11 -0.55 8.46 8.35 3i56A1 ARG 223 HA -0.16 0.18 0.86 -0.75 4.34 4.46 3i56A1 ARG 223 HB2 -0.07 0.01 -0.09 -0.04 1.90 1.71 3i56A1 ARG 223 HB3 -0.06 0.09 0.03 -0.04 1.80 1.83 3i56A1 ARG 223 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.54 3i56A1 ARG 223 HG3 -0.07 0.02 0.06 -0.04 1.67 1.64 3i56A1 ARG 223 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 3i56A1 ARG 223 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 3i56A1 LYS 224 H -0.08 0.10 0.14 -0.55 8.42 8.03 3i56A1 LYS 224 HA -0.06 0.10 0.49 -0.75 4.32 4.10 3i56A1 LYS 224 HB2 -0.04 0.13 -0.11 -0.04 1.87 1.81 3i56A1 LYS 224 HB3 -0.04 -0.10 0.13 -0.04 1.79 1.73 3i56A1 LYS 224 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 3i56A1 LYS 224 HG3 -0.02 0.06 -0.05 -0.04 1.46 1.41 3i56A1 LYS 224 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 3i56A1 LYS 224 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 3i56A1 LYS 224 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 3i56A1 LYS 224 HE3 -0.02 0.18 -0.05 -0.04 2.99 3.06 3i56A1 VAL 225 H -0.12 0.44 0.30 -0.55 8.24 8.31 3i56A1 VAL 225 HA -0.05 0.14 0.65 -0.75 4.13 4.11 3i56A1 VAL 225 HB -0.18 -0.15 0.10 -0.04 2.12 1.85 3i56A1 VAL 225 HG13 -0.29 -0.02 -0.30 -0.04 0.97 0.32 3i56A1 VAL 225 HG23 -0.72 0.07 -0.13 -0.04 0.95 0.12 3i56A1 GLY 226 H 0.06 0.06 0.13 -0.55 8.43 8.13 3i56A1 GLY 226 HA2 0.28 -0.04 0.37 -0.51 4.01 4.10 3i56A1 GLY 226 HA3 0.34 0.19 0.63 -0.51 4.01 4.66 3i56A1 ASP 227 H 0.14 0.39 0.10 -0.55 8.40 8.49 3i56A1 ASP 227 HA 0.06 0.11 0.62 -0.75 4.63 4.66 3i56A1 ASP 227 HB2 0.06 -0.07 0.00 -0.04 2.71 2.66 3i56A1 ASP 227 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 3i56A1 ILE 228 H 0.04 0.22 0.09 -0.55 8.25 8.05 3i56A1 ILE 228 HA 0.02 0.09 0.49 -0.75 4.18 4.03 3i56A1 ILE 228 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 3i56A1 ILE 228 HG12 0.00 0.01 -0.23 -0.04 1.49 1.23 3i56A1 ILE 228 HG13 0.02 0.06 -0.16 -0.04 1.21 1.09 3i56A1 ILE 228 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 3i56A1 ILE 228 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 3i56A1 ALA 229 H 0.02 0.62 0.25 -0.55 8.40 8.74 3i56A1 ALA 229 HA 0.01 0.06 0.31 -0.75 4.34 3.97 3i56A1 ALA 229 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 3i56A1 SER 230 H 0.02 0.09 -0.39 -0.55 8.46 7.64 3i56A1 SER 230 HA 0.02 0.06 0.45 -0.75 4.49 4.27 3i56A1 SER 230 HB2 0.02 0.23 0.01 -0.04 3.95 4.17 3i56A1 SER 230 HB3 0.03 -0.03 -0.07 -0.04 3.93 3.81 3i56A1 LYS 231 H 0.01 0.15 0.22 -0.55 8.42 8.25 3i56A1 LYS 231 HA 0.01 0.09 0.52 -0.75 4.32 4.19 3i56A1 LYS 231 HB2 0.01 -0.01 0.06 -0.04 1.87 1.90 3i56A1 LYS 231 HB3 0.01 -0.01 0.09 -0.04 1.79 1.83 3i56A1 LYS 231 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 3i56A1 LYS 231 HG3 0.01 0.08 0.09 -0.04 1.46 1.60 3i56A1 LYS 231 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 3i56A1 LYS 231 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 3i56A1 LYS 231 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3i56A1 LYS 231 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3i56A1 ARG 232 H 0.01 0.18 -0.06 -0.55 8.46 8.04 3i56A1 ARG 232 HA 0.01 0.05 0.19 -0.75 4.34 3.84 3i56A1 ARG 232 HB2 0.01 0.06 0.16 -0.04 1.90 2.08 3i56A1 ARG 232 HB3 0.01 0.17 0.19 -0.04 1.80 2.12 3i56A1 ARG 232 HG2 0.01 -0.12 -0.25 -0.04 1.67 1.27 3i56A1 ARG 232 HG3 0.01 0.01 -0.24 -0.04 1.67 1.41 3i56A1 ARG 232 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 3i56A1 ARG 232 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 3i56A1 THR 233 H 0.01 0.27 0.16 -0.55 8.28 8.17 3i56A1 THR 233 HA 0.01 0.16 0.64 -0.75 4.39 4.45 3i56A1 THR 233 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 3i56A1 THR 233 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 3i56A1 GLY 234 H 0.01 0.05 0.11 -0.55 8.43 8.05 3i56A1 GLY 234 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 3i56A1 GLY 234 HA3 0.01 0.11 0.41 -0.51 4.01 4.03 3i56A1 ARG 235 H 0.01 -0.03 0.18 -0.55 8.46 8.06 3i56A1 ARG 235 HA 0.01 0.23 0.85 -0.75 4.34 4.67 3i56A1 ARG 235 HB2 0.01 -0.09 0.15 -0.04 1.90 1.93 3i56A1 ARG 235 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3i56A1 ARG 235 HG2 0.01 0.08 -0.10 -0.04 1.67 1.62 3i56A1 ARG 235 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 3i56A1 ARG 235 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 3i56A1 ARG 235 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3i56A1 GLY 236 H 0.01 -0.08 0.14 -0.55 8.43 7.94 3i56A1 GLY 236 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 3i56A1 GLY 236 HA3 0.00 -0.01 0.32 -0.51 4.01 3.82 3i56A1 GLY 237 H 0.00 0.08 0.06 -0.55 8.43 8.03 3i56A1 GLY 237 HA2 0.00 0.02 0.19 -0.51 4.01 3.71 3i56A1 GLY 237 HA3 0.00 0.17 0.37 -0.51 4.01 4.04