============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 5 1.000 9.258 121.015 118.494 -99.200 -91.000 TYR 8 0.840 9.850 115.081 121.990 -99.200 -91.000 PHE 14 1.000 -2.575 118.671 120.076 -99.200 -91.000 PHE 20 1.000 13.486 130.630 115.545 -99.200 -91.000 PHE 52 1.000 -5.974 138.188 133.934 -99.200 -91.000 HIS 57 0.900 14.742 134.507 128.093 -99.200 -91.000 TYR 61 0.840 13.668 148.575 122.371 -99.200 -91.000 PHE 66 1.000 9.478 151.431 114.411 -99.200 -91.000 TRP 69 1.040 12.800 162.062 108.762 -99.200 -91.000 TRP6 69 1.020 10.890 161.335 109.917 -99.200 -91.000 TYR 83 0.840 13.889 135.973 118.332 -99.200 -91.000 HIS 95 0.900 27.095 146.842 108.726 -99.200 -91.000 TYR 96 0.840 21.600 153.911 106.546 -99.200 -91.000 TYR 103 0.840 19.417 145.822 115.071 -99.200 -91.000 PHE 134 1.000 7.836 162.457 96.020 -99.200 -91.000 HIS 142 0.900 7.825 147.291 105.412 -99.200 -91.000 TYR 171 0.840 -4.467 164.347 103.979 -99.200 -91.000 HIS 185 0.900 0.982 165.770 103.941 -99.200 -91.000 TYR 189 0.840 10.421 159.577 103.536 -99.200 -91.000 HIS 200 0.900 4.001 135.929 115.304 -99.200 -91.000 TRP 213 1.040 8.431 129.252 128.539 -99.200 -91.000 TRP6 213 1.020 9.166 127.869 126.775 -99.200 -91.000 HIS 219 0.900 -8.152 136.949 130.754 -99.200 -91.000 HIS 230 0.900 -16.306 139.838 135.105 -99.200 -91.000 HIS 232 0.900 -19.618 138.099 132.359 -99.200 -91.000 TRP 249 1.040 -12.131 147.575 134.704 -99.200 -91.000 TRP6 249 1.020 -11.145 146.057 133.190 -99.200 -91.000 TRP 251 1.040 -15.682 148.569 130.001 -99.200 -91.000 TRP6 251 1.020 -14.758 146.985 128.518 -99.200 -91.000 PHE 268 1.000 -7.682 163.930 107.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdnD1 ALA 2 HA -0.01 -0.02 0.21 -0.75 4.34 3.76 2wdnD1 ALA 2 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.33 2wdnD1 VAL 3 H -0.06 -0.04 0.06 -0.55 8.24 7.65 2wdnD1 VAL 3 HA -0.07 0.05 0.51 -0.75 4.13 3.87 2wdnD1 VAL 3 HB -0.02 0.14 0.44 -0.04 2.12 2.65 2wdnD1 VAL 3 HG13 0.00 0.06 -0.16 -0.04 0.97 0.82 2wdnD1 VAL 3 HG23 -0.02 -0.04 -0.40 -0.04 0.95 0.45 2wdnD1 LYS 4 H -0.09 0.31 0.11 -0.55 8.42 8.19 2wdnD1 LYS 4 HA -0.12 0.05 0.51 -0.75 4.32 4.01 2wdnD1 LYS 4 HB2 -0.13 -0.09 0.05 -0.04 1.87 1.66 2wdnD1 LYS 4 HB3 -0.38 0.08 -0.00 -0.04 1.79 1.45 2wdnD1 LYS 4 HG2 -0.16 0.02 0.01 -0.04 1.46 1.29 2wdnD1 LYS 4 HG3 -0.13 -0.06 -0.05 -0.04 1.46 1.17 2wdnD1 LYS 4 HD2 -0.21 0.09 -0.18 -0.04 1.69 1.35 2wdnD1 LYS 4 HD3 -0.10 0.00 -0.03 -0.04 1.68 1.51 2wdnD1 LYS 4 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 2wdnD1 LYS 4 HE3 -0.14 -0.12 0.05 -0.04 2.99 2.74 2wdnD1 LYS 5 H -0.17 0.16 0.24 -0.55 8.42 8.10 2wdnD1 LYS 5 HA 0.13 0.32 0.93 -0.75 4.32 4.95 2wdnD1 LYS 5 HB2 -0.00 0.03 -0.07 -0.04 1.87 1.79 2wdnD1 LYS 5 HB3 -0.01 -0.09 0.00 -0.04 1.79 1.65 2wdnD1 LYS 5 HG2 0.07 0.03 0.01 -0.04 1.46 1.53 2wdnD1 LYS 5 HG3 0.10 0.17 0.11 -0.04 1.46 1.80 2wdnD1 LYS 5 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 2wdnD1 LYS 5 HD3 0.03 -0.10 -0.02 -0.04 1.68 1.55 2wdnD1 LYS 5 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.92 2wdnD1 LYS 5 HE3 0.06 -0.05 0.00 -0.04 2.99 2.96 2wdnD1 PHE 6 H 0.38 0.46 0.18 -0.55 8.34 8.81 2wdnD1 PHE 6 HA 0.09 0.07 1.03 -0.75 4.62 5.05 2wdnD1 PHE 6 HB2 -0.04 0.43 0.14 -0.04 3.15 3.64 2wdnD1 PHE 6 HB3 0.13 -0.08 0.11 -0.04 3.06 3.17 2wdnD1 PHE 6 HD2 0.12 0.11 -0.11 -0.04 7.28 7.36 2wdnD1 PHE 6 HE2 0.06 -0.06 -0.19 -0.04 7.38 7.15 2wdnD1 PHE 6 HZ 0.06 -0.05 -0.14 -0.04 7.32 7.16 2wdnD1 LYS 7 H 0.27 0.04 0.16 -0.55 8.42 8.33 2wdnD1 LYS 7 HA 0.09 0.12 0.48 -0.75 4.32 4.26 2wdnD1 LYS 7 HB2 0.27 -0.06 0.10 -0.04 1.87 2.13 2wdnD1 LYS 7 HB3 0.13 0.02 0.02 -0.04 1.79 1.93 2wdnD1 LYS 7 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 2wdnD1 LYS 7 HG3 0.08 -0.00 0.05 -0.04 1.46 1.54 2wdnD1 LYS 7 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2wdnD1 LYS 7 HD3 0.05 -0.00 0.00 -0.04 1.68 1.69 2wdnD1 LYS 7 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2wdnD1 LYS 7 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2wdnD1 PRO 8 HA -0.16 0.21 0.31 -0.51 4.44 4.29 2wdnD1 PRO 8 HB2 -0.11 -0.05 0.14 -0.04 2.28 2.22 2wdnD1 PRO 8 HB3 -0.13 0.04 0.10 -0.04 2.02 1.98 2wdnD1 PRO 8 HG2 -0.01 0.01 0.01 -0.04 2.03 2.01 2wdnD1 PRO 8 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2wdnD1 PRO 8 HD2 0.05 0.05 0.12 -0.04 3.68 3.86 2wdnD1 PRO 8 HD3 0.01 0.19 0.20 -0.04 3.65 4.02 2wdnD1 TYR 9 H -0.07 0.57 -0.33 -0.55 8.29 7.90 2wdnD1 TYR 9 HA -0.01 0.09 0.44 -0.75 4.56 4.32 2wdnD1 TYR 9 HB2 0.01 -0.02 0.17 -0.04 3.06 3.18 2wdnD1 TYR 9 HB3 0.02 -0.04 0.01 -0.04 2.98 2.93 2wdnD1 TYR 9 HD2 0.04 -0.05 -0.04 -0.04 7.15 7.05 2wdnD1 TYR 9 HE2 0.13 -0.05 0.02 -0.04 6.85 6.91 2wdnD1 THR 10 H -0.19 0.09 -1.21 -0.55 8.28 6.43 2wdnD1 THR 10 HA -0.07 0.06 0.34 -0.75 4.39 3.96 2wdnD1 THR 10 HB -0.04 0.09 0.23 -0.04 4.32 4.56 2wdnD1 THR 10 HG23 -0.39 -0.02 -0.39 -0.04 1.22 0.38 2wdnD1 PRO 11 HA -0.24 0.05 0.43 -0.51 4.44 4.18 2wdnD1 PRO 11 HB2 -0.10 0.04 0.08 -0.04 2.28 2.25 2wdnD1 PRO 11 HB3 -0.11 0.07 0.15 -0.04 2.02 2.09 2wdnD1 PRO 11 HG2 -0.08 0.02 -0.02 -0.04 2.03 1.91 2wdnD1 PRO 11 HG3 -0.06 0.07 0.06 -0.04 2.03 2.07 2wdnD1 PRO 11 HD2 -0.07 0.12 0.19 -0.04 3.68 3.88 2wdnD1 PRO 11 HD3 -0.07 0.17 0.17 -0.04 3.65 3.88 2wdnD1 SER 12 H -0.26 0.19 0.16 -0.55 8.46 8.01 2wdnD1 SER 12 HA -0.04 0.15 0.41 -0.75 4.49 4.25 2wdnD1 SER 12 HB2 -0.08 0.08 -0.14 -0.04 3.95 3.76 2wdnD1 SER 12 HB3 -0.07 -0.06 -0.20 -0.04 3.93 3.55 2wdnD1 ARG 13 H -0.23 1.08 -0.76 -0.55 8.46 8.01 2wdnD1 ARG 13 HA -0.32 0.03 0.38 -0.75 4.34 3.67 2wdnD1 ARG 13 HB2 -0.35 -0.04 0.01 -0.04 1.90 1.49 2wdnD1 ARG 13 HB3 -0.49 0.15 -0.02 -0.04 1.80 1.40 2wdnD1 ARG 13 HG2 -1.15 -0.05 -0.03 -0.04 1.67 0.41 2wdnD1 ARG 13 HG3 -0.51 0.03 0.09 -0.04 1.67 1.24 2wdnD1 ARG 13 HD2 -0.38 -0.02 -0.02 -0.04 3.22 2.77 2wdnD1 ARG 13 HD3 -0.26 -0.03 -0.03 -0.04 3.22 2.87 2wdnD1 ARG 14 H -0.29 -0.17 -0.61 -0.55 8.46 6.83 2wdnD1 ARG 14 HA -0.12 0.27 0.45 -0.75 4.34 4.18 2wdnD1 ARG 14 HB2 -0.30 0.06 0.03 -0.04 1.90 1.64 2wdnD1 ARG 14 HB3 -0.29 -0.05 0.02 -0.04 1.80 1.44 2wdnD1 ARG 14 HG2 -0.71 -0.30 0.07 -0.04 1.67 0.69 2wdnD1 ARG 14 HG3 -1.80 0.14 -0.10 -0.04 1.67 -0.12 2wdnD1 ARG 14 HD2 -0.46 -0.11 0.07 -0.04 3.22 2.68 2wdnD1 ARG 14 HD3 -1.09 0.03 0.04 -0.04 3.22 2.15 2wdnD1 PHE 15 H -0.23 -0.12 -0.15 -0.55 8.34 7.29 2wdnD1 PHE 15 HA -0.02 0.15 0.56 -0.75 4.62 4.55 2wdnD1 PHE 15 HB2 -0.07 0.01 0.16 -0.04 3.15 3.21 2wdnD1 PHE 15 HB3 -0.05 0.02 0.12 -0.04 3.06 3.11 2wdnD1 PHE 15 HD2 -0.04 0.09 -0.02 -0.04 7.28 7.28 2wdnD1 PHE 15 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.32 2wdnD1 PHE 15 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 2wdnD1 MET 16 H -0.04 0.11 -0.32 -0.55 8.47 7.67 2wdnD1 MET 16 HA -0.03 0.18 0.36 -0.75 4.52 4.28 2wdnD1 MET 16 HB2 -0.21 0.08 0.13 -0.04 2.15 2.11 2wdnD1 MET 16 HB3 -0.42 -0.03 -0.06 -0.04 2.03 1.48 2wdnD1 MET 16 HG2 -0.19 0.01 -0.01 -0.04 2.63 2.40 2wdnD1 MET 16 HG3 -0.17 0.25 0.16 -0.04 2.56 2.75 2wdnD1 MET 16 HE3 -0.21 -0.04 -0.20 -0.04 2.10 1.61 2wdnD1 THR 17 H 0.03 0.46 0.27 -0.55 8.28 8.49 2wdnD1 THR 17 HA 0.31 0.20 0.69 -0.75 4.39 4.84 2wdnD1 THR 17 HB 0.06 0.06 0.06 -0.04 4.32 4.45 2wdnD1 THR 17 HG23 0.09 0.03 -0.16 -0.04 1.22 1.14 2wdnD1 VAL 18 H 0.15 0.33 0.21 -0.55 8.24 8.38 2wdnD1 VAL 18 HA 0.06 0.20 0.90 -0.75 4.13 4.54 2wdnD1 VAL 18 HB 0.10 -0.05 0.02 -0.04 2.12 2.15 2wdnD1 VAL 18 HG13 -0.11 0.07 0.04 -0.04 0.97 0.93 2wdnD1 VAL 18 HG23 0.28 0.00 -0.17 -0.04 0.95 1.02 2wdnD1 ALA 19 H -0.16 0.15 0.13 -0.55 8.40 7.97 2wdnD1 ALA 19 HA -0.12 0.11 0.59 -0.75 4.34 4.16 2wdnD1 ALA 19 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 2wdnD1 ASP 20 H -0.13 0.19 0.19 -0.55 8.40 8.11 2wdnD1 ASP 20 HA -0.21 0.07 0.59 -0.75 4.63 4.33 2wdnD1 ASP 20 HB2 -0.07 0.01 0.16 -0.04 2.71 2.76 2wdnD1 ASP 20 HB3 -0.05 0.15 0.25 -0.04 2.70 3.01 2wdnD1 PHE 21 H -0.06 0.19 0.15 -0.55 8.34 8.08 2wdnD1 PHE 21 HA 0.03 0.24 0.86 -0.75 4.62 5.00 2wdnD1 PHE 21 HB2 -0.00 0.01 0.12 -0.04 3.15 3.24 2wdnD1 PHE 21 HB3 -0.00 -0.00 0.18 -0.04 3.06 3.19 2wdnD1 PHE 21 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.19 2wdnD1 PHE 21 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 2wdnD1 PHE 21 HZ 0.05 -0.00 0.00 -0.04 7.32 7.33 2wdnD1 SER 22 H 0.07 0.14 -0.34 -0.55 8.46 7.78 2wdnD1 SER 22 HA 0.06 0.15 0.63 -0.75 4.49 4.58 2wdnD1 SER 22 HB2 0.03 0.09 0.06 -0.04 3.95 4.08 2wdnD1 SER 22 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 2wdnD1 GLU 23 H 0.07 0.09 -0.06 -0.55 8.60 8.15 2wdnD1 GLU 23 HA 0.03 0.08 0.36 -0.75 4.29 4.00 2wdnD1 GLU 23 HB2 0.07 0.04 -0.03 -0.04 2.09 2.13 2wdnD1 GLU 23 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 2wdnD1 GLU 23 HG2 0.06 -0.01 0.11 -0.04 2.34 2.46 2wdnD1 GLU 23 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 2wdnD1 ILE 24 H 0.11 -0.12 -0.52 -0.55 8.25 7.17 2wdnD1 ILE 24 HA 0.02 0.46 0.66 -0.75 4.18 4.57 2wdnD1 ILE 24 HB 0.06 0.01 -0.17 -0.04 1.89 1.75 2wdnD1 ILE 24 HG12 -0.00 0.32 0.14 -0.04 1.49 1.91 2wdnD1 ILE 24 HG13 0.02 -0.18 -0.01 -0.04 1.21 1.00 2wdnD1 ILE 24 HG23 0.16 0.02 -0.03 -0.04 0.93 1.04 2wdnD1 ILE 24 HD13 -0.08 -0.03 -0.32 -0.04 0.88 0.41 2wdnD1 THR 25 H 0.07 0.08 -0.17 -0.55 8.28 7.71 2wdnD1 THR 25 HA 0.02 -0.13 0.32 -0.75 4.39 3.85 2wdnD1 THR 25 HB 0.03 0.16 0.29 -0.04 4.32 4.76 2wdnD1 THR 25 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 2wdnD1 LYS 26 H -0.00 0.01 0.07 -0.55 8.42 7.94 2wdnD1 LYS 26 HA 0.00 -0.18 0.40 -0.75 4.32 3.78 2wdnD1 LYS 26 HB2 0.00 -0.04 0.36 -0.04 1.87 2.15 2wdnD1 LYS 26 HB3 0.00 0.20 -0.32 -0.04 1.79 1.63 2wdnD1 LYS 26 HG2 0.00 -0.08 -0.15 -0.04 1.46 1.19 2wdnD1 LYS 26 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 2wdnD1 LYS 26 HD2 -0.01 0.21 -0.12 -0.04 1.69 1.73 2wdnD1 LYS 26 HD3 -0.01 -0.26 0.10 -0.04 1.68 1.47 2wdnD1 LYS 26 HE2 -0.01 -0.30 0.27 -0.04 2.99 2.91 2wdnD1 LYS 26 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.99 2wdnD1 THR 27 H 0.00 0.03 0.11 -0.55 8.28 7.87 2wdnD1 THR 27 HA 0.00 -0.08 0.41 -0.75 4.39 3.97 2wdnD1 THR 27 HB 0.01 -0.04 -0.15 -0.04 4.32 4.10 2wdnD1 THR 27 HG23 0.00 0.10 -0.12 -0.04 1.22 1.16 2wdnD1 GLU 28 H -0.01 0.04 0.12 -0.55 8.60 8.20 2wdnD1 GLU 28 HA -0.04 0.17 0.73 -0.75 4.29 4.39 2wdnD1 GLU 28 HB2 -0.04 0.01 0.04 -0.04 2.09 2.06 2wdnD1 GLU 28 HB3 -0.09 0.00 0.05 -0.04 1.99 1.91 2wdnD1 GLU 28 HG2 -0.05 0.00 -0.01 -0.04 2.34 2.23 2wdnD1 GLU 28 HG3 -0.06 0.05 -0.12 -0.04 2.34 2.17 2wdnD1 PRO 29 HA 0.01 0.03 0.54 -0.51 4.44 4.51 2wdnD1 PRO 29 HB2 0.02 0.09 -0.00 -0.04 2.28 2.34 2wdnD1 PRO 29 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2wdnD1 PRO 29 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 2wdnD1 PRO 29 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2wdnD1 PRO 29 HD2 -0.00 -0.36 0.28 -0.04 3.68 3.56 2wdnD1 PRO 29 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2wdnD1 GLU 30 H 0.03 0.11 0.15 -0.55 8.60 8.34 2wdnD1 GLU 30 HA 0.10 0.05 0.29 -0.75 4.29 3.98 2wdnD1 GLU 30 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 2wdnD1 GLU 30 HB3 0.09 0.05 -0.17 -0.04 1.99 1.92 2wdnD1 GLU 30 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 2wdnD1 GLU 30 HG3 0.08 -0.06 -0.03 -0.04 2.34 2.29 2wdnD1 LYS 31 H 0.25 0.09 0.11 -0.55 8.42 8.31 2wdnD1 LYS 31 HA 0.05 0.02 0.45 -0.75 4.32 4.08 2wdnD1 LYS 31 HB2 0.08 -0.01 0.15 -0.04 1.87 2.05 2wdnD1 LYS 31 HB3 -0.10 0.17 0.23 -0.04 1.79 2.04 2wdnD1 LYS 31 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2wdnD1 LYS 31 HG3 -0.03 -0.10 -0.03 -0.04 1.46 1.26 2wdnD1 LYS 31 HD2 0.03 -0.05 0.07 -0.04 1.69 1.70 2wdnD1 LYS 31 HD3 0.07 0.05 0.01 -0.04 1.68 1.77 2wdnD1 LYS 31 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 2wdnD1 LYS 31 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2wdnD1 SER 32 H 0.02 0.12 0.21 -0.55 8.46 8.26 2wdnD1 SER 32 HA 0.02 0.05 0.28 -0.75 4.49 4.08 2wdnD1 SER 32 HB2 0.01 0.02 0.15 -0.04 3.95 4.08 2wdnD1 SER 32 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 2wdnD1 LEU 33 H -0.03 0.01 -0.57 -0.55 8.37 7.23 2wdnD1 LEU 33 HA -0.02 0.20 0.81 -0.75 4.35 4.59 2wdnD1 LEU 33 HB2 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2wdnD1 LEU 33 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.47 2wdnD1 LEU 33 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 2wdnD1 LEU 33 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.77 2wdnD1 LEU 33 HD23 -0.03 -0.08 0.12 -0.04 0.89 0.87 2wdnD1 VAL 34 H -0.05 0.16 0.03 -0.55 8.24 7.83 2wdnD1 VAL 34 HA -0.11 0.01 0.38 -0.75 4.13 3.66 2wdnD1 VAL 34 HB -0.34 0.37 0.59 -0.04 2.12 2.70 2wdnD1 VAL 34 HG13 -0.63 -0.02 -0.05 -0.04 0.97 0.22 2wdnD1 VAL 34 HG23 -0.20 -0.05 -0.26 -0.04 0.95 0.40 2wdnD1 LYS 35 H -0.10 0.46 0.01 -0.55 8.42 8.24 2wdnD1 LYS 35 HA 0.03 -0.34 0.62 -0.75 4.32 3.87 2wdnD1 LYS 35 HB2 0.22 -0.13 0.04 -0.04 1.87 1.96 2wdnD1 LYS 35 HB3 0.18 0.03 0.09 -0.04 1.79 2.05 2wdnD1 LYS 35 HG2 0.06 0.14 -0.66 -0.04 1.46 0.96 2wdnD1 LYS 35 HG3 0.07 -0.10 -0.23 -0.04 1.46 1.16 2wdnD1 LYS 35 HD2 0.07 -0.21 -0.46 -0.04 1.69 1.05 2wdnD1 LYS 35 HD3 0.05 0.47 -0.25 -0.04 1.68 1.90 2wdnD1 LYS 35 HE2 0.04 -0.04 -0.21 -0.04 2.99 2.73 2wdnD1 LYS 35 HE3 0.04 -0.00 -0.12 -0.04 2.99 2.87 2wdnD1 PRO 36 HA 0.05 -0.10 0.25 -0.51 4.44 4.13 2wdnD1 PRO 36 HB2 0.02 -0.07 -0.02 -0.04 2.28 2.18 2wdnD1 PRO 36 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2wdnD1 PRO 36 HG2 0.01 -0.05 -0.20 -0.04 2.03 1.74 2wdnD1 PRO 36 HG3 -0.00 0.42 0.02 -0.04 2.03 2.43 2wdnD1 PRO 36 HD2 -0.02 -0.16 -1.18 -0.04 3.68 2.27 2wdnD1 PRO 36 HD3 0.01 0.31 -0.33 -0.04 3.65 3.60 2wdnD1 LEU 37 H 0.09 0.04 -0.01 -0.55 8.37 7.94 2wdnD1 LEU 37 HA 0.06 -0.05 0.37 -0.75 4.35 3.98 2wdnD1 LEU 37 HB2 0.21 0.34 -0.38 -0.04 1.64 1.77 2wdnD1 LEU 37 HB3 0.21 -0.11 -0.03 -0.04 1.64 1.66 2wdnD1 LEU 37 HG 0.06 0.10 0.16 -0.04 1.64 1.92 2wdnD1 LEU 37 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.89 2wdnD1 LEU 37 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 2wdnD1 LYS 38 H 0.04 0.11 0.08 -0.55 8.42 8.09 2wdnD1 LYS 38 HA 0.05 -0.00 0.46 -0.75 4.32 4.07 2wdnD1 LYS 38 HB2 0.02 -0.01 0.13 -0.04 1.87 1.96 2wdnD1 LYS 38 HB3 0.02 -0.01 0.15 -0.04 1.79 1.90 2wdnD1 LYS 38 HG2 0.01 0.03 -0.36 -0.04 1.46 1.10 2wdnD1 LYS 38 HG3 0.02 0.01 -0.04 -0.04 1.46 1.42 2wdnD1 LYS 38 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2wdnD1 LYS 38 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2wdnD1 LYS 38 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2wdnD1 LYS 38 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2wdnD1 LYS 39 H 0.07 0.13 0.33 -0.55 8.42 8.39 2wdnD1 LYS 39 HA -0.01 0.11 0.82 -0.75 4.32 4.48 2wdnD1 LYS 39 HB2 0.18 -0.03 0.11 -0.04 1.87 2.09 2wdnD1 LYS 39 HB3 0.10 0.17 0.22 -0.04 1.79 2.24 2wdnD1 LYS 39 HG2 0.05 0.05 -0.27 -0.04 1.46 1.25 2wdnD1 LYS 39 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2wdnD1 LYS 39 HD2 0.35 -0.08 -0.13 -0.04 1.69 1.79 2wdnD1 LYS 39 HD3 0.15 0.06 -0.21 -0.04 1.68 1.63 2wdnD1 LYS 39 HE2 0.09 0.03 -0.10 -0.04 2.99 2.97 2wdnD1 LYS 39 HE3 0.13 -0.01 -0.05 -0.04 2.99 3.02 2wdnD1 THR 40 H -0.02 0.16 0.10 -0.55 8.28 7.97 2wdnD1 THR 40 HA 0.01 0.03 0.63 -0.75 4.39 4.31 2wdnD1 THR 40 HB -0.01 -0.01 0.12 -0.04 4.32 4.39 2wdnD1 THR 40 HG23 0.00 0.02 -0.11 -0.04 1.22 1.10 2wdnD1 GLY 41 H 0.02 0.07 0.23 -0.55 8.43 8.21 2wdnD1 GLY 41 HA2 0.03 0.18 0.66 -0.51 4.01 4.38 2wdnD1 GLY 41 HA3 0.03 0.01 0.32 -0.51 4.01 3.87 2wdnD1 GLY 42 H 0.03 0.16 0.01 -0.55 8.43 8.09 2wdnD1 GLY 42 HA2 0.02 -0.09 0.37 -0.51 4.01 3.80 2wdnD1 GLY 42 HA3 0.01 0.19 0.60 -0.51 4.01 4.31 2wdnD1 ARG 43 H 0.02 0.10 0.10 -0.55 8.46 8.13 2wdnD1 ARG 43 HA 0.02 0.22 0.62 -0.75 4.34 4.46 2wdnD1 ARG 43 HB2 0.01 0.00 0.12 -0.04 1.90 2.00 2wdnD1 ARG 43 HB3 0.03 -0.00 -0.09 -0.04 1.80 1.70 2wdnD1 ARG 43 HG2 0.02 0.29 0.03 -0.04 1.67 1.96 2wdnD1 ARG 43 HG3 0.02 -0.11 0.06 -0.04 1.67 1.61 2wdnD1 ARG 43 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 2wdnD1 ARG 43 HD3 -0.00 -0.07 -0.21 -0.04 3.22 2.90 2wdnD1 ASN 44 H 0.01 0.13 -0.30 -0.55 8.53 7.83 2wdnD1 ASN 44 HA 0.01 0.02 0.83 -0.75 4.76 4.86 2wdnD1 ASN 44 HB2 0.00 0.44 -0.27 -0.04 2.88 3.01 2wdnD1 ASN 44 HB3 0.00 -0.25 -0.23 -0.04 2.79 2.28 2wdnD1 ASN 44 HD21 0.00 -0.09 -0.08 -0.04 7.03 6.82 2wdnD1 ASN 44 HD22 0.00 0.36 -0.35 -0.04 7.74 7.72 2wdnD1 ASN 45 H 0.00 0.26 -0.02 -0.55 8.53 8.23 2wdnD1 ASN 45 HA 0.00 0.23 0.65 -0.75 4.76 4.89 2wdnD1 ASN 45 HB2 -0.00 -0.01 0.10 -0.04 2.88 2.94 2wdnD1 ASN 45 HB3 -0.00 0.06 0.01 -0.04 2.79 2.82 2wdnD1 ASN 45 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 2wdnD1 ASN 45 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 2wdnD1 GLN 46 H 0.00 0.16 0.00 -0.55 8.47 8.08 2wdnD1 GLN 46 HA 0.00 0.21 0.82 -0.75 4.36 4.63 2wdnD1 GLN 46 HB2 0.00 -0.02 0.22 -0.04 2.15 2.30 2wdnD1 GLN 46 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 2wdnD1 GLN 46 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 2wdnD1 GLN 46 HG3 -0.00 0.08 -0.06 -0.04 2.39 2.37 2wdnD1 GLN 46 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2wdnD1 GLN 46 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 2wdnD1 GLY 47 H 0.00 0.36 -0.35 -0.55 8.43 7.90 2wdnD1 GLY 47 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2wdnD1 GLY 47 HA3 0.00 0.15 0.87 -0.51 4.01 4.52 2wdnD1 ARG 48 H 0.01 0.16 -0.03 -0.55 8.46 8.05 2wdnD1 ARG 48 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2wdnD1 ARG 48 HB2 0.02 0.07 -0.16 -0.04 1.90 1.79 2wdnD1 ARG 48 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 2wdnD1 ARG 48 HG2 0.01 -0.02 0.08 -0.04 1.67 1.70 2wdnD1 ARG 48 HG3 0.02 0.05 0.02 -0.04 1.67 1.71 2wdnD1 ARG 48 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2wdnD1 ARG 48 HD3 0.01 -0.09 -0.06 -0.04 3.22 3.04 2wdnD1 ILE 49 H 0.00 0.12 0.14 -0.55 8.25 7.97 2wdnD1 ILE 49 HA 0.00 0.09 0.44 -0.75 4.18 3.96 2wdnD1 ILE 49 HB -0.02 0.10 -0.05 -0.04 1.89 1.88 2wdnD1 ILE 49 HG12 -0.01 0.00 -0.02 -0.04 1.49 1.42 2wdnD1 ILE 49 HG13 -0.01 -0.08 -0.53 -0.04 1.21 0.55 2wdnD1 ILE 49 HG23 -0.02 0.01 0.05 -0.04 0.93 0.92 2wdnD1 ILE 49 HD13 -0.12 0.01 -0.03 -0.04 0.88 0.71 2wdnD1 THR 50 H 0.01 0.36 0.24 -0.55 8.28 8.34 2wdnD1 THR 50 HA 0.04 0.19 0.87 -0.75 4.39 4.73 2wdnD1 THR 50 HB -0.01 0.02 0.18 -0.04 4.32 4.47 2wdnD1 THR 50 HG23 0.01 0.01 -0.25 -0.04 1.22 0.94 2wdnD1 VAL 51 H 0.01 0.08 -0.09 -0.55 8.24 7.70 2wdnD1 VAL 51 HA 0.06 0.08 0.52 -0.75 4.13 4.04 2wdnD1 VAL 51 HB 0.03 0.06 0.20 -0.04 2.12 2.36 2wdnD1 VAL 51 HG13 0.06 0.03 0.04 -0.04 0.97 1.05 2wdnD1 VAL 51 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 2wdnD1 ARG 52 H 0.04 0.10 0.01 -0.55 8.46 8.05 2wdnD1 ARG 52 HA -0.23 -0.04 0.32 -0.75 4.34 3.65 2wdnD1 ARG 52 HB2 -0.68 0.07 -0.05 -0.04 1.90 1.20 2wdnD1 ARG 52 HB3 -0.97 -0.02 0.13 -0.04 1.80 0.90 2wdnD1 ARG 52 HG2 -0.13 0.03 0.04 -0.04 1.67 1.57 2wdnD1 ARG 52 HG3 0.08 -0.09 0.08 -0.04 1.67 1.70 2wdnD1 ARG 52 HD2 0.47 0.01 0.00 -0.04 3.22 3.66 2wdnD1 ARG 52 HD3 0.20 0.02 -0.01 -0.04 3.22 3.39 2wdnD1 PHE 53 H -0.50 0.05 0.16 -0.55 8.34 7.50 2wdnD1 PHE 53 HA 0.01 -0.01 0.29 -0.75 4.62 4.16 2wdnD1 PHE 53 HB2 -0.07 0.17 -0.14 -0.04 3.15 3.07 2wdnD1 PHE 53 HB3 0.00 0.22 -0.05 -0.04 3.06 3.19 2wdnD1 PHE 53 HD2 -0.17 0.22 -0.13 -0.04 7.28 7.16 2wdnD1 PHE 53 HE2 -0.16 0.02 0.04 -0.04 7.38 7.24 2wdnD1 PHE 53 HZ 0.02 0.11 0.07 -0.04 7.32 7.47 2wdnD1 ARG 54 H 0.03 0.08 -0.12 -0.55 8.46 7.90 2wdnD1 ARG 54 HA 0.10 0.29 1.03 -0.75 4.34 5.00 2wdnD1 ARG 54 HB2 0.04 -0.15 0.09 -0.04 1.90 1.85 2wdnD1 ARG 54 HB3 0.06 0.02 0.16 -0.04 1.80 2.00 2wdnD1 ARG 54 HG2 0.06 0.37 0.01 -0.04 1.67 2.07 2wdnD1 ARG 54 HG3 0.05 -0.08 0.08 -0.04 1.67 1.68 2wdnD1 ARG 54 HD2 0.08 0.06 0.04 -0.04 3.22 3.37 2wdnD1 ARG 54 HD3 0.11 0.05 -0.15 -0.04 3.22 3.18 2wdnD1 GLY 55 H 0.07 0.60 0.28 -0.55 8.43 8.83 2wdnD1 GLY 55 HA2 0.05 -0.08 0.36 -0.51 4.01 3.83 2wdnD1 GLY 55 HA3 0.05 0.08 0.78 -0.51 4.01 4.41 2wdnD1 GLY 56 H 0.05 0.01 0.11 -0.55 8.43 8.05 2wdnD1 GLY 56 HA2 0.06 -0.03 0.28 -0.51 4.01 3.81 2wdnD1 GLY 56 HA3 0.08 -0.00 0.34 -0.51 4.01 3.92 2wdnD1 GLY 57 H 0.12 -0.08 0.04 -0.55 8.43 7.96 2wdnD1 GLY 57 HA2 0.20 -0.08 0.45 -0.51 4.01 4.06 2wdnD1 GLY 57 HA3 0.14 0.25 0.57 -0.51 4.01 4.46 2wdnD1 HIS 58 H 0.23 0.01 0.19 -0.55 8.41 8.30 2wdnD1 HIS 58 HA 0.01 -0.15 0.34 -0.75 4.63 4.07 2wdnD1 HIS 58 HB2 -0.01 -0.11 0.17 -0.04 3.26 3.27 2wdnD1 HIS 58 HB3 0.07 0.12 0.03 -0.04 3.20 3.39 2wdnD1 HIS 58 HD2 -0.17 -0.07 0.05 -0.04 6.97 6.73 2wdnD1 HIS 58 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2wdnD1 LYS 59 H -0.38 -0.03 0.12 -0.55 8.42 7.58 2wdnD1 LYS 59 HA 0.02 0.06 0.42 -0.75 4.32 4.07 2wdnD1 LYS 59 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.82 2wdnD1 LYS 59 HB3 -0.17 -0.06 0.13 -0.04 1.79 1.65 2wdnD1 LYS 59 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 2wdnD1 LYS 59 HG3 0.05 0.04 -0.39 -0.04 1.46 1.11 2wdnD1 LYS 59 HD2 0.02 0.08 0.02 -0.04 1.69 1.77 2wdnD1 LYS 59 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 2wdnD1 LYS 59 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 2wdnD1 LYS 59 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2wdnD1 ARG 60 H 0.09 0.17 0.21 -0.55 8.46 8.38 2wdnD1 ARG 60 HA 0.15 0.13 1.07 -0.75 4.34 4.94 2wdnD1 ARG 60 HB2 0.14 0.19 -0.13 -0.04 1.90 2.06 2wdnD1 ARG 60 HB3 0.11 -0.03 0.06 -0.04 1.80 1.90 2wdnD1 ARG 60 HG2 0.11 0.01 -0.36 -0.04 1.67 1.38 2wdnD1 ARG 60 HG3 0.10 -0.06 -0.06 -0.04 1.67 1.61 2wdnD1 ARG 60 HD2 0.10 -0.02 -0.15 -0.04 3.22 3.11 2wdnD1 ARG 60 HD3 0.07 -0.11 -0.54 -0.04 3.22 2.60 2wdnD1 LEU 61 H 0.09 0.15 0.13 -0.55 8.37 8.20 2wdnD1 LEU 61 HA 0.09 0.06 0.73 -0.75 4.35 4.47 2wdnD1 LEU 61 HB2 0.07 -0.03 0.06 -0.04 1.64 1.69 2wdnD1 LEU 61 HB3 0.06 0.03 -0.06 -0.04 1.64 1.63 2wdnD1 LEU 61 HG 0.05 -0.00 -0.08 -0.04 1.64 1.56 2wdnD1 LEU 61 HD13 0.08 0.05 -0.02 -0.04 0.93 1.00 2wdnD1 LEU 61 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 2wdnD1 TYR 62 H 0.18 0.26 0.19 -0.55 8.29 8.38 2wdnD1 TYR 62 HA 0.03 0.11 0.77 -0.75 4.56 4.71 2wdnD1 TYR 62 HB2 0.03 -0.05 0.02 -0.04 3.06 3.03 2wdnD1 TYR 62 HB3 0.03 0.22 0.05 -0.04 2.98 3.23 2wdnD1 TYR 62 HD2 0.03 0.05 -0.19 -0.04 7.15 6.99 2wdnD1 TYR 62 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.66 2wdnD1 ARG 63 H -1.13 0.17 0.10 -0.55 8.46 7.05 2wdnD1 ARG 63 HA -0.10 0.13 0.90 -0.75 4.34 4.53 2wdnD1 ARG 63 HB2 -0.30 -0.05 0.04 -0.04 1.90 1.54 2wdnD1 ARG 63 HB3 0.04 -0.01 -0.13 -0.04 1.80 1.66 2wdnD1 ARG 63 HG2 0.05 -0.04 -0.12 -0.04 1.67 1.51 2wdnD1 ARG 63 HG3 -0.08 0.05 -0.65 -0.04 1.67 0.96 2wdnD1 ARG 63 HD2 -0.17 -0.08 0.01 -0.04 3.22 2.94 2wdnD1 ARG 63 HD3 -0.23 -0.02 -0.07 -0.04 3.22 2.86 2wdnD1 ILE 64 H -0.01 0.39 0.02 -0.55 8.25 8.10 2wdnD1 ILE 64 HA 0.11 0.06 0.61 -0.75 4.18 4.21 2wdnD1 ILE 64 HB 0.12 -0.03 0.05 -0.04 1.89 1.99 2wdnD1 ILE 64 HG12 -0.05 0.05 0.06 -0.04 1.49 1.51 2wdnD1 ILE 64 HG13 -0.05 -0.06 -0.39 -0.04 1.21 0.67 2wdnD1 ILE 64 HG23 0.19 0.10 0.05 -0.04 0.93 1.24 2wdnD1 ILE 64 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 2wdnD1 ILE 65 H -0.13 0.17 0.16 -0.55 8.25 7.90 2wdnD1 ILE 65 HA -0.07 0.13 0.85 -0.75 4.18 4.33 2wdnD1 ILE 65 HB -0.27 -0.03 -0.19 -0.04 1.89 1.36 2wdnD1 ILE 65 HG12 -1.53 -0.02 -0.56 -0.04 1.49 -0.66 2wdnD1 ILE 65 HG13 -0.96 0.01 -0.16 -0.04 1.21 0.06 2wdnD1 ILE 65 HG23 -0.14 0.04 -0.27 -0.04 0.93 0.51 2wdnD1 ILE 65 HD13 -0.41 0.01 0.04 -0.04 0.88 0.48 2wdnD1 ASP 66 H -0.18 0.66 0.22 -0.55 8.40 8.56 2wdnD1 ASP 66 HA -0.19 0.13 0.86 -0.75 4.63 4.67 2wdnD1 ASP 66 HB2 -0.10 0.03 0.01 -0.04 2.71 2.61 2wdnD1 ASP 66 HB3 -0.07 0.13 0.16 -0.04 2.70 2.88 2wdnD1 PHE 67 H -0.08 0.27 0.08 -0.55 8.34 8.06 2wdnD1 PHE 67 HA -0.03 0.24 0.79 -0.75 4.62 4.87 2wdnD1 PHE 67 HB2 -0.04 0.07 0.10 -0.04 3.15 3.24 2wdnD1 PHE 67 HB3 -0.01 -0.15 0.29 -0.04 3.06 3.16 2wdnD1 PHE 67 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 2wdnD1 PHE 67 HE2 0.05 0.01 -0.07 -0.04 7.38 7.33 2wdnD1 PHE 67 HZ 0.03 0.01 -0.10 -0.04 7.32 7.22 2wdnD1 LYS 68 H -0.19 0.17 -0.55 -0.55 8.42 7.29 2wdnD1 LYS 68 HA -0.33 0.08 0.50 -0.75 4.32 3.82 2wdnD1 LYS 68 HB2 -3.20 -0.02 0.08 -0.04 1.87 -1.30 2wdnD1 LYS 68 HB3 -0.72 0.11 -0.07 -0.04 1.79 1.07 2wdnD1 LYS 68 HG2 -0.36 -0.05 -0.14 -0.04 1.46 0.87 2wdnD1 LYS 68 HG3 -0.70 -0.02 0.07 -0.04 1.46 0.78 2wdnD1 LYS 68 HD2 -1.00 -0.01 -0.03 -0.04 1.69 0.61 2wdnD1 LYS 68 HD3 -0.32 0.08 -0.08 -0.04 1.68 1.32 2wdnD1 LYS 68 HE2 -0.16 0.03 -0.03 -0.04 2.99 2.79 2wdnD1 LYS 68 HE3 -0.30 -0.03 -0.01 -0.04 2.99 2.60 2wdnD1 ARG 69 H -0.09 0.27 -0.08 -0.55 8.46 8.01 2wdnD1 ARG 69 HA -0.17 0.10 0.32 -0.75 4.34 3.84 2wdnD1 ARG 69 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 2wdnD1 ARG 69 HB3 0.07 0.02 -0.08 -0.04 1.80 1.77 2wdnD1 ARG 69 HG2 0.10 0.00 0.08 -0.04 1.67 1.80 2wdnD1 ARG 69 HG3 0.09 0.01 0.00 -0.04 1.67 1.74 2wdnD1 ARG 69 HD2 0.14 -0.04 -0.15 -0.04 3.22 3.14 2wdnD1 ARG 69 HD3 0.15 0.05 -0.11 -0.04 3.22 3.27 2wdnD1 TRP 70 H -0.37 -0.02 -0.80 -0.55 7.97 6.23 2wdnD1 TRP 70 HA -0.28 0.11 0.16 -0.75 4.62 3.86 2wdnD1 TRP 70 HB2 -0.43 0.04 0.04 -0.04 3.23 2.83 2wdnD1 TRP 70 HB3 -0.95 -0.07 -0.05 -0.04 3.23 2.12 2wdnD1 TRP 70 HD1 -0.11 0.05 -0.38 -0.04 7.22 6.74 2wdnD1 TRP 70 HE1 -0.06 0.03 -0.08 -0.04 10.20 10.05 2wdnD1 TRP 70 HE3 -0.27 -0.02 -0.03 -0.04 7.59 7.23 2wdnD1 TRP 70 HZ2 -0.03 0.12 0.00 -0.04 7.44 7.49 2wdnD1 TRP 70 HZ3 -0.01 -0.08 0.04 -0.04 7.13 7.03 2wdnD1 TRP 70 HH2 -0.01 0.12 -0.35 -0.04 7.19 6.92 2wdnD1 ASP 71 H -0.49 0.21 -0.69 -0.55 8.40 6.88 2wdnD1 ASP 71 HA -0.11 0.03 0.41 -0.75 4.63 4.21 2wdnD1 ASP 71 HB2 -0.26 -0.06 0.08 -0.04 2.71 2.43 2wdnD1 ASP 71 HB3 -0.18 0.00 -0.05 -0.04 2.70 2.43 2wdnD1 LYS 72 H -0.17 0.19 -0.12 -0.55 8.42 7.77 2wdnD1 LYS 72 HA -0.09 0.16 0.73 -0.75 4.32 4.36 2wdnD1 LYS 72 HB2 -0.36 0.07 0.20 -0.04 1.87 1.74 2wdnD1 LYS 72 HB3 -0.31 -0.03 0.12 -0.04 1.79 1.53 2wdnD1 LYS 72 HG2 -0.28 0.02 -0.12 -0.04 1.46 1.04 2wdnD1 LYS 72 HG3 -0.40 -0.04 -0.03 -0.04 1.46 0.95 2wdnD1 LYS 72 HD2 -1.70 0.05 -0.07 -0.04 1.69 -0.07 2wdnD1 LYS 72 HD3 -0.93 -0.02 -0.02 -0.04 1.68 0.68 2wdnD1 LYS 72 HE2 -0.32 0.01 -0.07 -0.04 2.99 2.58 2wdnD1 LYS 72 HE3 -0.32 -0.08 -0.04 -0.04 2.99 2.51 2wdnD1 VAL 73 H 0.04 0.34 -0.18 -0.55 8.24 7.88 2wdnD1 VAL 73 HA 0.12 0.21 0.52 -0.75 4.13 4.23 2wdnD1 VAL 73 HB 0.10 -0.04 0.08 -0.04 2.12 2.21 2wdnD1 VAL 73 HG13 0.20 -0.03 0.07 -0.04 0.97 1.17 2wdnD1 VAL 73 HG23 0.13 -0.01 0.05 -0.04 0.95 1.08 2wdnD1 GLY 74 H 0.12 0.59 0.33 -0.55 8.43 8.92 2wdnD1 GLY 74 HA2 0.08 -0.06 0.37 -0.51 4.01 3.89 2wdnD1 GLY 74 HA3 0.06 0.09 0.56 -0.51 4.01 4.21 2wdnD1 ILE 75 H 0.06 0.23 -0.83 -0.55 8.25 7.16 2wdnD1 ILE 75 HA 0.08 0.11 0.62 -0.75 4.18 4.24 2wdnD1 ILE 75 HB -0.04 0.02 0.10 -0.04 1.89 1.93 2wdnD1 ILE 75 HG12 0.01 0.00 -0.03 -0.04 1.49 1.44 2wdnD1 ILE 75 HG13 0.00 0.11 -0.13 -0.04 1.21 1.15 2wdnD1 ILE 75 HG23 0.13 0.01 -0.03 -0.04 0.93 1.00 2wdnD1 ILE 75 HD13 -0.09 -0.03 0.01 -0.04 0.88 0.73 2wdnD1 PRO 76 HA 0.11 0.23 0.80 -0.51 4.44 5.07 2wdnD1 PRO 76 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2wdnD1 PRO 76 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 2wdnD1 PRO 76 HG2 0.07 -0.08 0.08 -0.04 2.03 2.06 2wdnD1 PRO 76 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 2wdnD1 PRO 76 HD2 0.09 -0.03 0.32 -0.04 3.68 4.01 2wdnD1 PRO 76 HD3 0.08 0.46 0.39 -0.04 3.65 4.53 2wdnD1 ALA 77 H -0.06 0.68 0.43 -0.55 8.40 8.91 2wdnD1 ALA 77 HA -0.09 0.01 0.96 -0.75 4.34 4.46 2wdnD1 ALA 77 HB3 -0.84 0.04 -0.25 -0.04 1.41 0.32 2wdnD1 LYS 78 H -0.07 0.49 0.28 -0.55 8.42 8.56 2wdnD1 LYS 78 HA -0.05 0.26 0.83 -0.75 4.32 4.60 2wdnD1 LYS 78 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.82 2wdnD1 LYS 78 HB3 0.00 -0.07 0.11 -0.04 1.79 1.79 2wdnD1 LYS 78 HG2 -0.04 0.01 -0.34 -0.04 1.46 1.04 2wdnD1 LYS 78 HG3 -0.01 0.20 -0.03 -0.04 1.46 1.58 2wdnD1 LYS 78 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.50 2wdnD1 LYS 78 HD3 0.00 0.01 -0.06 -0.04 1.68 1.60 2wdnD1 LYS 78 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 2wdnD1 LYS 78 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2wdnD1 VAL 79 H -0.07 0.76 0.13 -0.55 8.24 8.52 2wdnD1 VAL 79 HA -0.13 0.06 0.57 -0.75 4.13 3.88 2wdnD1 VAL 79 HB -0.05 -0.07 0.20 -0.04 2.12 2.16 2wdnD1 VAL 79 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 2wdnD1 VAL 79 HG23 -0.05 0.05 -0.12 -0.04 0.95 0.79 2wdnD1 ALA 80 H -0.29 0.15 0.42 -0.55 8.40 8.13 2wdnD1 ALA 80 HA -0.18 0.02 0.38 -0.75 4.34 3.81 2wdnD1 ALA 80 HB3 -0.82 -0.03 0.03 -0.04 1.41 0.55 2wdnD1 ALA 81 H -0.10 0.49 0.07 -0.55 8.40 8.32 2wdnD1 ALA 81 HA -0.03 0.08 0.36 -0.75 4.34 4.00 2wdnD1 ALA 81 HB3 -0.01 0.07 -0.10 -0.04 1.41 1.33 2wdnD1 ILE 82 H -0.02 0.29 0.11 -0.55 8.25 8.07 2wdnD1 ILE 82 HA -0.05 0.03 1.09 -0.75 4.18 4.49 2wdnD1 ILE 82 HB -0.01 0.13 0.24 -0.04 1.89 2.20 2wdnD1 ILE 82 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.29 2wdnD1 ILE 82 HG13 -0.03 -0.16 -0.24 -0.04 1.21 0.74 2wdnD1 ILE 82 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 2wdnD1 ILE 82 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.71 2wdnD1 GLU 83 H -0.13 0.06 0.12 -0.55 8.60 8.10 2wdnD1 GLU 83 HA -0.03 0.40 1.12 -0.75 4.29 5.03 2wdnD1 GLU 83 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 2wdnD1 GLU 83 HB3 -0.04 0.33 0.02 -0.04 1.99 2.27 2wdnD1 GLU 83 HG2 -0.16 -0.08 -0.08 -0.04 2.34 1.99 2wdnD1 GLU 83 HG3 -0.38 -0.06 -0.20 -0.04 2.34 1.66 2wdnD1 TYR 84 H 0.04 0.21 0.19 -0.55 8.29 8.19 2wdnD1 TYR 84 HA -0.11 0.09 0.71 -0.75 4.56 4.50 2wdnD1 TYR 84 HB2 -0.20 -0.02 0.07 -0.04 3.06 2.87 2wdnD1 TYR 84 HB3 -0.17 0.01 0.18 -0.04 2.98 2.95 2wdnD1 TYR 84 HD2 -0.13 -0.03 -0.13 -0.04 7.15 6.82 2wdnD1 TYR 84 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2wdnD1 ASP 85 H -0.50 0.32 0.22 -0.55 8.40 7.90 2wdnD1 ASP 85 HA -0.26 0.21 0.92 -0.75 4.63 4.75 2wdnD1 ASP 85 HB2 -0.30 -0.06 -0.09 -0.04 2.71 2.22 2wdnD1 ASP 85 HB3 -0.28 0.12 0.05 -0.04 2.70 2.55 2wdnD1 PRO 86 HA -0.21 0.13 0.51 -0.51 4.44 4.36 2wdnD1 PRO 86 HB2 0.09 0.06 0.01 -0.04 2.28 2.41 2wdnD1 PRO 86 HB3 0.24 -0.01 0.07 -0.04 2.02 2.29 2wdnD1 PRO 86 HG2 0.01 0.08 0.07 -0.04 2.03 2.14 2wdnD1 PRO 86 HG3 0.06 -0.00 0.11 -0.04 2.03 2.16 2wdnD1 PRO 86 HD2 -0.12 0.05 0.23 -0.04 3.68 3.81 2wdnD1 PRO 86 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 2wdnD1 ASN 87 H -0.10 0.07 -0.18 -0.55 8.53 7.78 2wdnD1 ASN 87 HA 0.04 0.22 0.60 -0.75 4.76 4.87 2wdnD1 ASN 87 HB2 0.09 -0.01 0.12 -0.04 2.88 3.03 2wdnD1 ASN 87 HB3 0.14 0.04 0.05 -0.04 2.79 2.98 2wdnD1 ASN 87 HD21 -0.38 -0.14 0.13 -0.04 7.03 6.60 2wdnD1 ASN 87 HD22 -0.29 0.08 0.01 -0.04 7.74 7.50 2wdnD1 ARG 88 H -0.12 0.43 -0.57 -0.55 8.46 7.65 2wdnD1 ARG 88 HA -0.02 0.06 0.37 -0.75 4.34 4.00 2wdnD1 ARG 88 HB2 -0.03 -0.18 0.07 -0.04 1.90 1.72 2wdnD1 ARG 88 HB3 0.01 0.18 -0.03 -0.04 1.80 1.92 2wdnD1 ARG 88 HG2 -0.13 -0.11 -0.35 -0.04 1.67 1.04 2wdnD1 ARG 88 HG3 -0.14 0.21 -0.26 -0.04 1.67 1.44 2wdnD1 ARG 88 HD2 -0.10 -0.05 -0.22 -0.04 3.22 2.81 2wdnD1 ARG 88 HD3 -0.03 -0.03 -0.19 -0.04 3.22 2.93 2wdnD1 SER 89 H -0.08 0.08 0.15 -0.55 8.46 8.07 2wdnD1 SER 89 HA -0.29 0.15 0.47 -0.75 4.49 4.06 2wdnD1 SER 89 HB2 -0.62 0.04 0.13 -0.04 3.95 3.46 2wdnD1 SER 89 HB3 -0.18 0.05 0.14 -0.04 3.93 3.90 2wdnD1 ALA 90 H -0.11 -0.04 -0.17 -0.55 8.40 7.54 2wdnD1 ALA 90 HA -0.10 0.16 0.64 -0.75 4.34 4.29 2wdnD1 ALA 90 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 2wdnD1 ARG 91 H -0.07 0.33 0.16 -0.55 8.46 8.33 2wdnD1 ARG 91 HA -0.14 0.07 0.88 -0.75 4.34 4.40 2wdnD1 ARG 91 HB2 -0.04 -0.00 0.05 -0.04 1.90 1.87 2wdnD1 ARG 91 HB3 -0.04 0.21 -0.02 -0.04 1.80 1.90 2wdnD1 ARG 91 HG2 -0.01 -0.03 -0.20 -0.04 1.67 1.39 2wdnD1 ARG 91 HG3 0.04 -0.09 -0.08 -0.04 1.67 1.51 2wdnD1 ARG 91 HD2 0.09 0.00 -0.12 -0.04 3.22 3.16 2wdnD1 ARG 91 HD3 -0.03 0.04 0.04 -0.04 3.22 3.23 2wdnD1 ILE 92 H -0.21 0.23 0.12 -0.55 8.25 7.85 2wdnD1 ILE 92 HA -0.11 -0.03 0.92 -0.75 4.18 4.21 2wdnD1 ILE 92 HB -0.21 -0.09 -0.19 -0.04 1.89 1.35 2wdnD1 ILE 92 HG12 -0.65 -0.01 -0.50 -0.04 1.49 0.29 2wdnD1 ILE 92 HG13 -1.11 -0.04 -0.24 -0.04 1.21 -0.22 2wdnD1 ILE 92 HG23 -0.21 0.01 -0.22 -0.04 0.93 0.47 2wdnD1 ILE 92 HD13 -0.42 0.07 -0.28 -0.04 0.88 0.20 2wdnD1 ALA 93 H -0.06 0.55 0.32 -0.55 8.40 8.66 2wdnD1 ALA 93 HA -0.07 0.13 1.11 -0.75 4.34 4.75 2wdnD1 ALA 93 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.35 2wdnD1 LEU 94 H 0.01 0.83 0.41 -0.55 8.37 9.08 2wdnD1 LEU 94 HA 0.35 0.12 0.67 -0.75 4.35 4.73 2wdnD1 LEU 94 HB2 0.42 -0.03 0.03 -0.04 1.64 2.02 2wdnD1 LEU 94 HB3 0.05 -0.01 0.14 -0.04 1.64 1.78 2wdnD1 LEU 94 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 2wdnD1 LEU 94 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.94 2wdnD1 LEU 94 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.58 2wdnD1 LEU 95 H -0.02 0.56 0.34 -0.55 8.37 8.70 2wdnD1 LEU 95 HA -0.25 -0.20 0.95 -0.75 4.35 4.10 2wdnD1 LEU 95 HB2 -0.26 0.08 -0.26 -0.04 1.64 1.17 2wdnD1 LEU 95 HB3 -0.14 0.00 -0.15 -0.04 1.64 1.32 2wdnD1 LEU 95 HG -0.06 0.08 -0.15 -0.04 1.64 1.47 2wdnD1 LEU 95 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.42 2wdnD1 LEU 95 HD23 -0.11 0.00 -0.22 -0.04 0.89 0.52 2wdnD1 HIS 96 H -0.33 0.25 0.30 -0.55 8.41 8.09 2wdnD1 HIS 96 HA -0.00 0.11 0.72 -0.75 4.63 4.70 2wdnD1 HIS 96 HB2 -0.02 -0.05 0.09 -0.04 3.26 3.24 2wdnD1 HIS 96 HB3 0.00 0.13 0.07 -0.04 3.20 3.35 2wdnD1 HIS 96 HD2 -0.01 0.02 0.02 -0.04 6.97 6.96 2wdnD1 HIS 96 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2wdnD1 TYR 97 H 0.25 0.61 0.16 -0.55 8.29 8.76 2wdnD1 TYR 97 HA 0.04 0.18 0.88 -0.75 4.56 4.90 2wdnD1 TYR 97 HB2 0.01 0.09 0.10 -0.04 3.06 3.23 2wdnD1 TYR 97 HB3 0.01 -0.17 0.07 -0.04 2.98 2.85 2wdnD1 TYR 97 HD2 0.01 0.15 -0.27 -0.04 7.15 6.99 2wdnD1 TYR 97 HE2 -0.01 0.08 -0.09 -0.04 6.85 6.79 2wdnD1 VAL 98 H 0.16 0.79 0.34 -0.55 8.24 8.98 2wdnD1 VAL 98 HA 0.06 0.05 0.37 -0.75 4.13 3.86 2wdnD1 VAL 98 HB 0.08 -0.02 0.07 -0.04 2.12 2.22 2wdnD1 VAL 98 HG13 0.04 -0.01 0.03 -0.04 0.97 0.99 2wdnD1 VAL 98 HG23 0.06 0.15 0.05 -0.04 0.95 1.17 2wdnD1 ASP 99 H 0.15 0.02 -0.46 -0.55 8.40 7.56 2wdnD1 ASP 99 HA 0.03 0.07 0.40 -0.75 4.63 4.38 2wdnD1 ASP 99 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 2wdnD1 ASP 99 HB3 0.03 -0.06 0.01 -0.04 2.70 2.65 2wdnD1 GLY 100 H 0.11 0.31 -0.34 -0.55 8.43 7.97 2wdnD1 GLY 100 HA2 0.01 0.05 0.30 -0.51 4.01 3.87 2wdnD1 GLY 100 HA3 0.01 0.14 0.79 -0.51 4.01 4.43 2wdnD1 GLU 101 H 0.02 0.09 -0.23 -0.55 8.60 7.94 2wdnD1 GLU 101 HA 0.01 0.01 0.36 -0.75 4.29 3.92 2wdnD1 GLU 101 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 2wdnD1 GLU 101 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.88 2wdnD1 GLU 101 HG2 -0.00 0.00 -0.35 -0.04 2.34 1.95 2wdnD1 GLU 101 HG3 -0.02 0.05 0.06 -0.04 2.34 2.40 2wdnD1 LYS 102 H 0.03 0.09 0.25 -0.55 8.42 8.24 2wdnD1 LYS 102 HA 0.17 0.35 1.07 -0.75 4.32 5.16 2wdnD1 LYS 102 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.78 2wdnD1 LYS 102 HB3 0.11 -0.05 0.04 -0.04 1.79 1.85 2wdnD1 LYS 102 HG2 0.20 0.04 -0.03 -0.04 1.46 1.63 2wdnD1 LYS 102 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2wdnD1 LYS 102 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2wdnD1 LYS 102 HD3 0.25 -0.03 -0.04 -0.04 1.68 1.81 2wdnD1 LYS 102 HE2 -0.52 0.05 0.00 -0.04 2.99 2.48 2wdnD1 LYS 102 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 2wdnD1 ARG 103 H 0.00 0.36 0.30 -0.55 8.46 8.57 2wdnD1 ARG 103 HA -0.21 0.03 0.38 -0.75 4.34 3.79 2wdnD1 ARG 103 HB2 -0.02 0.02 0.07 -0.04 1.90 1.92 2wdnD1 ARG 103 HB3 -0.05 0.10 0.25 -0.04 1.80 2.06 2wdnD1 ARG 103 HG2 0.26 -0.10 -0.64 -0.04 1.67 1.15 2wdnD1 ARG 103 HG3 0.24 0.02 -0.19 -0.04 1.67 1.70 2wdnD1 ARG 103 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.08 2wdnD1 ARG 103 HD3 -0.01 -0.03 -0.25 -0.04 3.22 2.89 2wdnD1 TYR 104 H -0.09 0.21 0.21 -0.55 8.29 8.08 2wdnD1 TYR 104 HA -0.07 0.38 0.92 -0.75 4.56 5.05 2wdnD1 TYR 104 HB2 -0.13 0.08 0.00 -0.04 3.06 2.98 2wdnD1 TYR 104 HB3 -0.11 -0.04 -0.15 -0.04 2.98 2.63 2wdnD1 TYR 104 HD2 -0.10 0.09 -0.29 -0.04 7.15 6.81 2wdnD1 TYR 104 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.67 2wdnD1 ILE 105 H 0.05 0.48 0.28 -0.55 8.25 8.51 2wdnD1 ILE 105 HA -0.02 0.06 0.75 -0.75 4.18 4.21 2wdnD1 ILE 105 HB 0.03 0.01 -0.11 -0.04 1.89 1.78 2wdnD1 ILE 105 HG12 0.08 0.02 -0.09 -0.04 1.49 1.46 2wdnD1 ILE 105 HG13 0.10 0.20 -0.43 -0.04 1.21 1.04 2wdnD1 ILE 105 HG23 0.02 0.03 -0.06 -0.04 0.93 0.87 2wdnD1 ILE 105 HD13 0.10 -0.06 0.05 -0.04 0.88 0.93 2wdnD1 ILE 106 H 0.03 0.13 0.02 -0.55 8.25 7.88 2wdnD1 ILE 106 HA -0.02 -0.00 0.39 -0.75 4.18 3.79 2wdnD1 ILE 106 HB 0.12 -0.04 0.03 -0.04 1.89 1.96 2wdnD1 ILE 106 HG12 0.03 0.08 -0.34 -0.04 1.49 1.21 2wdnD1 ILE 106 HG13 0.00 0.03 -0.11 -0.04 1.21 1.10 2wdnD1 ILE 106 HG23 0.27 -0.01 0.06 -0.04 0.93 1.21 2wdnD1 ILE 106 HD13 0.12 -0.01 -0.01 -0.04 0.88 0.94 2wdnD1 ALA 107 H -0.05 0.18 0.57 -0.55 8.40 8.55 2wdnD1 ALA 107 HA -0.00 0.02 0.35 -0.75 4.34 3.95 2wdnD1 ALA 107 HB3 -0.04 -0.01 -0.14 -0.04 1.41 1.18 2wdnD1 PRO 108 HA -0.32 0.15 0.46 -0.51 4.44 4.22 2wdnD1 PRO 108 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.15 2wdnD1 PRO 108 HB3 -0.02 0.04 -0.09 -0.04 2.02 1.91 2wdnD1 PRO 108 HG2 0.01 -0.15 -0.08 -0.04 2.03 1.77 2wdnD1 PRO 108 HG3 0.10 0.02 -0.05 -0.04 2.03 2.06 2wdnD1 PRO 108 HD2 0.01 0.01 0.13 -0.04 3.68 3.79 2wdnD1 PRO 108 HD3 0.09 0.21 0.10 -0.04 3.65 4.01 2wdnD1 ASP 109 H -0.12 0.96 0.07 -0.55 8.40 8.76 2wdnD1 ASP 109 HA -0.03 -0.02 0.44 -0.75 4.63 4.26 2wdnD1 ASP 109 HB2 -0.05 -0.14 -0.05 -0.04 2.71 2.43 2wdnD1 ASP 109 HB3 -0.03 -0.03 0.09 -0.04 2.70 2.70 2wdnD1 GLY 110 H -0.01 0.15 0.13 -0.55 8.43 8.15 2wdnD1 GLY 110 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 2wdnD1 GLY 110 HA3 0.00 0.14 0.77 -0.51 4.01 4.42 2wdnD1 LEU 111 H -0.00 0.21 -0.53 -0.55 8.37 7.50 2wdnD1 LEU 111 HA 0.00 -0.00 0.30 -0.75 4.35 3.90 2wdnD1 LEU 111 HB2 0.01 0.00 -0.03 -0.04 1.64 1.58 2wdnD1 LEU 111 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 2wdnD1 LEU 111 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 2wdnD1 LEU 111 HD13 -0.02 -0.01 -0.37 -0.04 0.93 0.48 2wdnD1 LEU 111 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2wdnD1 GLN 112 H -0.01 0.14 0.21 -0.55 8.47 8.26 2wdnD1 GLN 112 HA -0.01 0.18 0.86 -0.75 4.36 4.64 2wdnD1 GLN 112 HB2 -0.00 -0.07 0.05 -0.04 2.15 2.08 2wdnD1 GLN 112 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 2wdnD1 GLN 112 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.34 2wdnD1 GLN 112 HG3 -0.00 0.39 -0.25 -0.04 2.39 2.49 2wdnD1 GLN 112 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 2wdnD1 GLN 112 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2wdnD1 VAL 113 H -0.01 0.16 0.14 -0.55 8.24 7.97 2wdnD1 VAL 113 HA -0.03 0.13 0.42 -0.75 4.13 3.90 2wdnD1 VAL 113 HB -0.01 -0.05 0.15 -0.04 2.12 2.17 2wdnD1 VAL 113 HG13 -0.03 0.05 -0.13 -0.04 0.97 0.82 2wdnD1 VAL 113 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2wdnD1 GLY 114 H -0.04 0.47 0.26 -0.55 8.43 8.58 2wdnD1 GLY 114 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2wdnD1 GLY 114 HA3 -0.01 0.14 0.82 -0.51 4.01 4.45 2wdnD1 GLN 115 H -0.02 0.39 -0.25 -0.55 8.47 8.06 2wdnD1 GLN 115 HA -0.01 -0.04 0.41 -0.75 4.36 3.97 2wdnD1 GLN 115 HB2 -0.01 0.17 0.21 -0.04 2.15 2.48 2wdnD1 GLN 115 HB3 -0.01 0.16 0.02 -0.04 2.02 2.16 2wdnD1 GLN 115 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 2wdnD1 GLN 115 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.37 2wdnD1 GLN 115 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2wdnD1 GLN 115 HE22 0.01 0.15 0.04 -0.04 7.69 7.85 2wdnD1 GLN 116 H -0.00 0.07 0.26 -0.55 8.47 8.25 2wdnD1 GLN 116 HA -0.03 0.26 0.94 -0.75 4.36 4.78 2wdnD1 GLN 116 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.18 2wdnD1 GLN 116 HB3 0.00 -0.06 0.11 -0.04 2.02 2.03 2wdnD1 GLN 116 HG2 -0.01 0.04 0.16 -0.04 2.40 2.56 2wdnD1 GLN 116 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 2wdnD1 GLN 116 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 2wdnD1 GLN 116 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2wdnD1 VAL 117 H -0.03 0.52 0.41 -0.55 8.24 8.58 2wdnD1 VAL 117 HA 0.02 0.12 0.59 -0.75 4.13 4.10 2wdnD1 VAL 117 HB -0.01 0.08 -0.28 -0.04 2.12 1.87 2wdnD1 VAL 117 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 2wdnD1 VAL 117 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 2wdnD1 VAL 118 H 0.05 0.31 0.19 -0.55 8.24 8.25 2wdnD1 VAL 118 HA 0.11 0.18 0.58 -0.75 4.13 4.24 2wdnD1 VAL 118 HB 0.07 0.01 -0.33 -0.04 2.12 1.83 2wdnD1 VAL 118 HG13 0.08 0.00 -0.25 -0.04 0.97 0.76 2wdnD1 VAL 118 HG23 0.12 -0.01 -0.27 -0.04 0.95 0.75 2wdnD1 ALA 119 H 0.15 0.27 0.16 -0.55 8.40 8.43 2wdnD1 ALA 119 HA 0.19 0.38 1.00 -0.75 4.34 5.15 2wdnD1 ALA 119 HB3 0.21 0.01 -0.08 -0.04 1.41 1.51 2wdnD1 GLY 120 H 0.26 0.77 0.37 -0.55 8.43 9.28 2wdnD1 GLY 120 HA2 0.38 0.02 0.32 -0.51 4.01 4.22 2wdnD1 GLY 120 HA3 0.19 0.02 0.68 -0.51 4.01 4.40 2wdnD1 PRO 121 HA 0.42 0.18 0.55 -0.51 4.44 5.08 2wdnD1 PRO 121 HB2 0.02 -0.03 0.10 -0.04 2.28 2.33 2wdnD1 PRO 121 HB3 0.14 0.06 0.06 -0.04 2.02 2.24 2wdnD1 PRO 121 HG2 0.24 0.04 0.08 -0.04 2.03 2.35 2wdnD1 PRO 121 HG3 0.36 0.05 0.04 -0.04 2.03 2.44 2wdnD1 PRO 121 HD2 0.15 0.07 0.24 -0.04 3.68 4.10 2wdnD1 PRO 121 HD3 0.27 0.11 0.22 -0.04 3.65 4.21 2wdnD1 ASP 122 H 0.04 0.05 0.03 -0.55 8.40 7.97 2wdnD1 ASP 122 HA -0.05 0.06 0.35 -0.75 4.63 4.24 2wdnD1 ASP 122 HB2 0.01 0.03 -0.08 -0.04 2.71 2.64 2wdnD1 ASP 122 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.71 2wdnD1 ALA 123 H 0.07 -0.15 -0.61 -0.55 8.40 7.17 2wdnD1 ALA 123 HA 0.05 -0.04 0.14 -0.75 4.34 3.73 2wdnD1 ALA 123 HB3 0.09 0.05 -0.21 -0.04 1.41 1.29 2wdnD1 PRO 124 HA 0.02 0.10 0.56 -0.51 4.44 4.61 2wdnD1 PRO 124 HB2 0.02 0.02 -0.08 -0.04 2.28 2.20 2wdnD1 PRO 124 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2wdnD1 PRO 124 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 2wdnD1 PRO 124 HG3 0.03 0.01 -0.01 -0.04 2.03 2.02 2wdnD1 PRO 124 HD2 0.05 0.02 0.08 -0.04 3.68 3.79 2wdnD1 PRO 124 HD3 0.03 0.10 0.02 -0.04 3.65 3.76 2wdnD1 ILE 125 H 0.02 0.12 0.14 -0.55 8.25 7.98 2wdnD1 ILE 125 HA 0.03 0.14 0.55 -0.75 4.18 4.14 2wdnD1 ILE 125 HB 0.02 -0.05 0.25 -0.04 1.89 2.07 2wdnD1 ILE 125 HG12 0.03 0.07 0.11 -0.04 1.49 1.65 2wdnD1 ILE 125 HG13 0.03 -0.03 0.13 -0.04 1.21 1.29 2wdnD1 ILE 125 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.89 2wdnD1 ILE 125 HD13 0.03 0.05 -0.02 -0.04 0.88 0.89 2wdnD1 GLN 126 H 0.04 0.44 0.20 -0.55 8.47 8.59 2wdnD1 GLN 126 HA 0.03 0.01 0.53 -0.75 4.36 4.17 2wdnD1 GLN 126 HB2 0.02 0.00 -0.00 -0.04 2.15 2.13 2wdnD1 GLN 126 HB3 0.02 0.09 -0.11 -0.04 2.02 1.98 2wdnD1 GLN 126 HG2 0.03 0.02 -0.34 -0.04 2.40 2.06 2wdnD1 GLN 126 HG3 0.03 0.05 -0.07 -0.04 2.39 2.35 2wdnD1 GLN 126 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 2wdnD1 GLN 126 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 2wdnD1 VAL 127 H 0.03 0.09 0.07 -0.55 8.24 7.88 2wdnD1 VAL 127 HA 0.07 0.15 0.24 -0.75 4.13 3.83 2wdnD1 VAL 127 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 2wdnD1 VAL 127 HG13 0.04 0.02 -0.09 -0.04 0.97 0.89 2wdnD1 VAL 127 HG23 0.03 -0.02 0.09 -0.04 0.95 1.01 2wdnD1 GLY 128 H 0.10 0.52 0.18 -0.55 8.43 8.69 2wdnD1 GLY 128 HA2 0.11 -0.01 0.34 -0.51 4.01 3.93 2wdnD1 GLY 128 HA3 0.05 0.18 0.96 -0.51 4.01 4.69 2wdnD1 ASN 129 H 0.06 0.48 0.09 -0.55 8.53 8.61 2wdnD1 ASN 129 HA 0.07 0.22 0.89 -0.75 4.76 5.19 2wdnD1 ASN 129 HB2 0.05 0.00 0.20 -0.04 2.88 3.09 2wdnD1 ASN 129 HB3 0.07 0.01 0.05 -0.04 2.79 2.89 2wdnD1 ASN 129 HD21 0.03 -0.08 0.00 -0.04 7.03 6.94 2wdnD1 ASN 129 HD22 0.04 0.05 0.20 -0.04 7.74 7.99 2wdnD1 ALA 130 H 0.12 0.30 0.37 -0.55 8.40 8.64 2wdnD1 ALA 130 HA 0.08 0.29 0.99 -0.75 4.34 4.94 2wdnD1 ALA 130 HB3 0.22 -0.05 -0.08 -0.04 1.41 1.45 2wdnD1 LEU 131 H -0.01 0.63 0.32 -0.55 8.37 8.76 2wdnD1 LEU 131 HA -0.20 0.05 0.77 -0.75 4.35 4.21 2wdnD1 LEU 131 HB2 -0.05 -0.00 -0.17 -0.04 1.64 1.37 2wdnD1 LEU 131 HB3 -0.02 0.05 0.06 -0.04 1.64 1.69 2wdnD1 LEU 131 HG 0.07 0.15 -0.16 -0.04 1.64 1.65 2wdnD1 LEU 131 HD13 0.04 -0.16 -0.63 -0.04 0.93 0.14 2wdnD1 LEU 131 HD23 0.06 0.04 -0.19 -0.04 0.89 0.76 2wdnD1 PRO 132 HA -0.55 0.11 0.16 -0.51 4.44 3.65 2wdnD1 PRO 132 HB2 -0.84 -0.06 -0.06 -0.04 2.28 1.28 2wdnD1 PRO 132 HB3 -0.39 0.03 -0.02 -0.04 2.02 1.60 2wdnD1 PRO 132 HG2 -0.15 -0.01 -0.03 -0.04 2.03 1.80 2wdnD1 PRO 132 HG3 -0.81 0.01 -0.09 -0.04 2.03 1.09 2wdnD1 PRO 132 HD2 -0.05 0.15 0.06 -0.04 3.68 3.80 2wdnD1 PRO 132 HD3 -0.45 0.07 -0.15 -0.04 3.65 3.07 2wdnD1 LEU 133 H -0.17 0.82 0.16 -0.55 8.37 8.63 2wdnD1 LEU 133 HA -0.11 0.02 0.23 -0.75 4.35 3.74 2wdnD1 LEU 133 HB2 -0.10 0.06 0.20 -0.04 1.64 1.77 2wdnD1 LEU 133 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.38 2wdnD1 LEU 133 HG -0.03 -0.01 -0.09 -0.04 1.64 1.47 2wdnD1 LEU 133 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2wdnD1 LEU 133 HD23 -0.05 0.05 -0.19 -0.04 0.89 0.65 2wdnD1 ARG 134 H -0.28 0.36 0.01 -0.55 8.46 7.99 2wdnD1 ARG 134 HA -0.09 0.03 0.27 -0.75 4.34 3.79 2wdnD1 ARG 134 HB2 -0.10 -0.01 0.00 -0.04 1.90 1.76 2wdnD1 ARG 134 HB3 -0.21 -0.06 0.08 -0.04 1.80 1.57 2wdnD1 ARG 134 HG2 -0.68 0.15 -0.18 -0.04 1.67 0.91 2wdnD1 ARG 134 HG3 -1.65 0.06 -0.22 -0.04 1.67 -0.19 2wdnD1 ARG 134 HD2 -0.25 -0.12 -0.14 -0.04 3.22 2.68 2wdnD1 ARG 134 HD3 -0.48 -0.02 -0.15 -0.04 3.22 2.53 2wdnD1 PHE 135 H -0.33 0.39 -0.65 -0.55 8.34 7.19 2wdnD1 PHE 135 HA -0.04 0.08 0.68 -0.75 4.62 4.59 2wdnD1 PHE 135 HB2 -0.08 0.11 0.04 -0.04 3.15 3.18 2wdnD1 PHE 135 HB3 -0.04 0.06 0.17 -0.04 3.06 3.21 2wdnD1 PHE 135 HD2 -0.05 0.08 -0.21 -0.04 7.28 7.05 2wdnD1 PHE 135 HE2 -0.02 -0.05 -0.06 -0.04 7.38 7.20 2wdnD1 PHE 135 HZ -0.02 -0.05 -0.06 -0.04 7.32 7.16 2wdnD1 ILE 136 H 0.01 0.74 -0.26 -0.55 8.25 8.19 2wdnD1 ILE 136 HA 0.04 0.21 1.00 -0.75 4.18 4.68 2wdnD1 ILE 136 HB -0.02 0.02 0.01 -0.04 1.89 1.86 2wdnD1 ILE 136 HG12 0.01 0.04 -0.24 -0.04 1.49 1.26 2wdnD1 ILE 136 HG13 -0.02 0.10 -0.42 -0.04 1.21 0.82 2wdnD1 ILE 136 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.68 2wdnD1 ILE 136 HD13 -0.04 -0.07 -0.25 -0.04 0.88 0.48 2wdnD1 PRO 137 HA 0.02 -0.05 0.36 -0.51 4.44 4.26 2wdnD1 PRO 137 HB2 0.02 -0.05 0.11 -0.04 2.28 2.30 2wdnD1 PRO 137 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2wdnD1 PRO 137 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 2wdnD1 PRO 137 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2wdnD1 PRO 137 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 2wdnD1 PRO 137 HD3 0.04 0.36 0.28 -0.04 3.65 4.29 2wdnD1 VAL 138 H 0.01 0.04 0.16 -0.55 8.24 7.90 2wdnD1 VAL 138 HA 0.00 0.03 0.32 -0.75 4.13 3.73 2wdnD1 VAL 138 HB 0.00 -0.05 0.06 -0.04 2.12 2.10 2wdnD1 VAL 138 HG13 0.01 -0.02 0.02 -0.04 0.97 0.94 2wdnD1 VAL 138 HG23 0.00 -0.01 -0.31 -0.04 0.95 0.59 2wdnD1 GLY 139 H 0.01 0.39 0.22 -0.55 8.43 8.50 2wdnD1 GLY 139 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 2wdnD1 GLY 139 HA3 0.01 0.07 0.68 -0.51 4.01 4.26 2wdnD1 THR 140 H 0.01 0.62 -0.34 -0.55 8.28 8.03 2wdnD1 THR 140 HA 0.02 -0.02 0.36 -0.75 4.39 4.00 2wdnD1 THR 140 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 2wdnD1 THR 140 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2wdnD1 VAL 141 H 0.03 0.07 0.20 -0.55 8.24 7.98 2wdnD1 VAL 141 HA 0.03 0.26 0.83 -0.75 4.13 4.49 2wdnD1 VAL 141 HB 0.04 0.03 -0.14 -0.04 2.12 2.01 2wdnD1 VAL 141 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2wdnD1 VAL 141 HG23 0.04 -0.05 0.09 -0.04 0.95 0.98 2wdnD1 VAL 142 H 0.04 0.76 0.39 -0.55 8.24 8.88 2wdnD1 VAL 142 HA 0.08 -0.00 0.93 -0.75 4.13 4.38 2wdnD1 VAL 142 HB 0.02 -0.02 -0.37 -0.04 2.12 1.71 2wdnD1 VAL 142 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 2wdnD1 VAL 142 HG23 -0.04 0.03 -0.61 -0.04 0.95 0.29 2wdnD1 HIS 143 H -0.07 0.73 0.23 -0.55 8.41 8.76 2wdnD1 HIS 143 HA 0.02 0.01 1.00 -0.75 4.63 4.91 2wdnD1 HIS 143 HB2 0.03 0.06 0.17 -0.04 3.26 3.48 2wdnD1 HIS 143 HB3 0.02 0.00 -0.01 -0.04 3.20 3.18 2wdnD1 HIS 143 HD2 0.06 -0.07 -0.13 -0.04 6.97 6.79 2wdnD1 HIS 143 HE1 0.04 -0.03 -0.28 -0.04 7.75 7.43 2wdnD1 ALA 144 H 0.16 0.84 0.40 -0.55 8.40 9.25 2wdnD1 ALA 144 HA 0.04 0.03 0.28 -0.75 4.34 3.93 2wdnD1 ALA 144 HB3 0.06 -0.01 0.04 -0.04 1.41 1.47 2wdnD1 VAL 145 H 0.01 0.24 -0.19 -0.55 8.24 7.74 2wdnD1 VAL 145 HA 0.02 0.12 0.53 -0.75 4.13 4.05 2wdnD1 VAL 145 HB 0.01 -0.15 0.01 -0.04 2.12 1.94 2wdnD1 VAL 145 HG13 0.01 0.18 -0.14 -0.04 0.97 0.98 2wdnD1 VAL 145 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 2wdnD1 GLU 146 H 0.09 0.70 0.24 -0.55 8.60 9.08 2wdnD1 GLU 146 HA 0.07 0.22 0.44 -0.75 4.29 4.27 2wdnD1 GLU 146 HB2 0.15 0.11 0.06 -0.04 2.09 2.38 2wdnD1 GLU 146 HB3 0.11 -0.16 -0.08 -0.04 1.99 1.82 2wdnD1 GLU 146 HG2 0.23 0.22 -0.45 -0.04 2.34 2.30 2wdnD1 GLU 146 HG3 0.29 0.05 -0.16 -0.04 2.34 2.48 2wdnD1 LEU 147 H 0.05 0.06 0.13 -0.55 8.37 8.06 2wdnD1 LEU 147 HA 0.00 0.25 0.84 -0.75 4.35 4.68 2wdnD1 LEU 147 HB2 -0.00 0.01 -0.19 -0.04 1.64 1.42 2wdnD1 LEU 147 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 2wdnD1 LEU 147 HG -0.02 0.00 0.13 -0.04 1.64 1.71 2wdnD1 LEU 147 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2wdnD1 LEU 147 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2wdnD1 GLU 148 H 0.04 0.03 0.11 -0.55 8.60 8.23 2wdnD1 GLU 148 HA 0.00 0.14 0.68 -0.75 4.29 4.35 2wdnD1 GLU 148 HB2 0.02 -0.03 -0.13 -0.04 2.09 1.91 2wdnD1 GLU 148 HB3 -0.00 0.06 -0.06 -0.04 1.99 1.95 2wdnD1 GLU 148 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.34 2wdnD1 GLU 148 HG3 0.02 0.13 0.07 -0.04 2.34 2.51 2wdnD1 PRO 149 HA -0.10 -0.07 0.28 -0.51 4.44 4.05 2wdnD1 PRO 149 HB2 -0.23 0.10 -0.05 -0.04 2.28 2.06 2wdnD1 PRO 149 HB3 -0.18 -0.08 -0.04 -0.04 2.02 1.68 2wdnD1 PRO 149 HG2 -0.19 0.10 0.03 -0.04 2.03 1.93 2wdnD1 PRO 149 HG3 -0.46 0.04 0.05 -0.04 2.03 1.62 2wdnD1 PRO 149 HD2 -0.08 0.17 0.17 -0.04 3.68 3.90 2wdnD1 PRO 149 HD3 -0.08 0.04 0.12 -0.04 3.65 3.70 2wdnD1 LYS 150 H -0.40 0.06 0.17 -0.55 8.42 7.70 2wdnD1 LYS 150 HA -1.44 -0.04 0.37 -0.75 4.32 2.46 2wdnD1 LYS 150 HB2 -0.23 0.29 -0.07 -0.04 1.87 1.83 2wdnD1 LYS 150 HB3 -0.22 0.01 0.21 -0.04 1.79 1.74 2wdnD1 LYS 150 HG2 -0.57 -0.10 -0.18 -0.04 1.46 0.57 2wdnD1 LYS 150 HG3 -0.36 0.03 -0.07 -0.04 1.46 1.02 2wdnD1 LYS 150 HD2 -0.70 0.03 0.03 -0.04 1.69 1.01 2wdnD1 LYS 150 HD3 -2.63 -0.06 0.05 -0.04 1.68 -1.00 2wdnD1 LYS 150 HE2 -0.44 0.01 -0.01 -0.04 2.99 2.51 2wdnD1 LYS 150 HE3 -1.01 0.04 -0.01 -0.04 2.99 1.97 2wdnD1 LYS 151 H 0.08 0.41 -0.13 -0.55 8.42 8.22 2wdnD1 LYS 151 HA 0.16 0.23 1.00 -0.75 4.32 4.96 2wdnD1 LYS 151 HB2 0.05 0.11 0.08 -0.04 1.87 2.07 2wdnD1 LYS 151 HB3 0.06 -0.01 0.13 -0.04 1.79 1.93 2wdnD1 LYS 151 HG2 0.05 -0.01 0.04 -0.04 1.46 1.49 2wdnD1 LYS 151 HG3 0.03 0.05 -0.18 -0.04 1.46 1.32 2wdnD1 LYS 151 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 2wdnD1 LYS 151 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2wdnD1 LYS 151 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2wdnD1 LYS 151 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2wdnD1 GLY 152 H 0.49 -0.12 -0.10 -0.55 8.43 8.15 2wdnD1 GLY 152 HA2 0.19 0.08 0.40 -0.51 4.01 4.16 2wdnD1 GLY 152 HA3 0.13 0.19 0.58 -0.51 4.01 4.39 2wdnD1 ALA 153 H 0.11 0.59 0.33 -0.55 8.40 8.89 2wdnD1 ALA 153 HA 0.03 0.04 0.13 -0.75 4.34 3.79 2wdnD1 ALA 153 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.30 2wdnD1 LYS 154 H -0.06 0.42 0.18 -0.55 8.42 8.40 2wdnD1 LYS 154 HA -0.21 0.10 0.51 -0.75 4.32 3.97 2wdnD1 LYS 154 HB2 -0.04 -0.02 -0.13 -0.04 1.87 1.64 2wdnD1 LYS 154 HB3 -0.07 -0.02 0.07 -0.04 1.79 1.73 2wdnD1 LYS 154 HG2 -0.06 0.29 -1.00 -0.04 1.46 0.65 2wdnD1 LYS 154 HG3 -0.01 -0.02 -0.32 -0.04 1.46 1.07 2wdnD1 LYS 154 HD2 0.02 -0.00 -0.14 -0.04 1.69 1.53 2wdnD1 LYS 154 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.46 2wdnD1 LYS 154 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2wdnD1 LYS 154 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.84 2wdnD1 LEU 155 H -0.04 0.32 0.15 -0.55 8.37 8.25 2wdnD1 LEU 155 HA -0.02 0.18 1.04 -0.75 4.35 4.79 2wdnD1 LEU 155 HB2 -0.01 0.14 0.03 -0.04 1.64 1.76 2wdnD1 LEU 155 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 2wdnD1 LEU 155 HG -0.01 -0.00 -0.05 -0.04 1.64 1.53 2wdnD1 LEU 155 HD13 -0.02 -0.01 -0.51 -0.04 0.93 0.35 2wdnD1 LEU 155 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 2wdnD1 ALA 156 H 0.00 0.16 0.14 -0.55 8.40 8.15 2wdnD1 ALA 156 HA 0.03 0.00 0.40 -0.75 4.34 4.01 2wdnD1 ALA 156 HB3 0.06 0.05 0.04 -0.04 1.41 1.52 2wdnD1 ARG 157 H 0.02 -0.04 0.05 -0.55 8.46 7.93 2wdnD1 ARG 157 HA 0.10 0.24 0.74 -0.75 4.34 4.67 2wdnD1 ARG 157 HB2 0.01 0.02 -0.16 -0.04 1.90 1.72 2wdnD1 ARG 157 HB3 0.09 0.04 -0.01 -0.04 1.80 1.87 2wdnD1 ARG 157 HG2 -0.03 0.12 -0.83 -0.04 1.67 0.89 2wdnD1 ARG 157 HG3 -0.06 -0.03 -0.48 -0.04 1.67 1.06 2wdnD1 ARG 157 HD2 -0.42 -0.00 -0.28 -0.04 3.22 2.48 2wdnD1 ARG 157 HD3 -0.31 -0.01 -0.45 -0.04 3.22 2.40 2wdnD1 ALA 158 H 0.01 -0.13 0.11 -0.55 8.40 7.84 2wdnD1 ALA 158 HA -0.02 0.05 0.60 -0.75 4.34 4.21 2wdnD1 ALA 158 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2wdnD1 ALA 159 H -0.09 0.01 -0.01 -0.55 8.40 7.77 2wdnD1 ALA 159 HA -0.05 0.11 0.20 -0.75 4.34 3.85 2wdnD1 ALA 159 HB3 -0.11 0.11 -0.03 -0.04 1.41 1.34 2wdnD1 GLY 160 H -0.03 0.23 -0.09 -0.55 8.43 8.00 2wdnD1 GLY 160 HA2 -0.01 -0.23 0.27 -0.51 4.01 3.53 2wdnD1 GLY 160 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 2wdnD1 THR 161 H 0.00 0.60 -0.33 -0.55 8.28 8.01 2wdnD1 THR 161 HA 0.02 0.20 0.68 -0.75 4.39 4.53 2wdnD1 THR 161 HB 0.02 -0.12 0.20 -0.04 4.32 4.38 2wdnD1 THR 161 HG23 0.02 0.06 -0.01 -0.04 1.22 1.25 2wdnD1 SER 162 H 0.03 0.26 0.26 -0.55 8.46 8.46 2wdnD1 SER 162 HA 0.08 0.06 0.46 -0.75 4.49 4.33 2wdnD1 SER 162 HB2 0.06 0.12 0.02 -0.04 3.95 4.11 2wdnD1 SER 162 HB3 0.04 0.04 0.21 -0.04 3.93 4.18 2wdnD1 ALA 163 H 0.05 0.71 0.41 -0.55 8.40 9.03 2wdnD1 ALA 163 HA 0.02 0.31 1.01 -0.75 4.34 4.92 2wdnD1 ALA 163 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.33 2wdnD1 GLN 164 H 0.01 0.39 0.28 -0.55 8.47 8.60 2wdnD1 GLN 164 HA 0.02 0.29 0.98 -0.75 4.36 4.89 2wdnD1 GLN 164 HB2 0.01 -0.03 -0.05 -0.04 2.15 2.03 2wdnD1 GLN 164 HB3 0.01 -0.08 0.05 -0.04 2.02 1.96 2wdnD1 GLN 164 HG2 0.01 0.05 -0.15 -0.04 2.40 2.27 2wdnD1 GLN 164 HG3 0.01 0.13 -0.12 -0.04 2.39 2.37 2wdnD1 GLN 164 HE21 0.01 -0.08 -0.02 -0.04 6.97 6.84 2wdnD1 GLN 164 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2wdnD1 ILE 165 H 0.01 0.58 0.08 -0.55 8.25 8.37 2wdnD1 ILE 165 HA -0.00 0.15 0.56 -0.75 4.18 4.14 2wdnD1 ILE 165 HB 0.00 -0.25 0.19 -0.04 1.89 1.79 2wdnD1 ILE 165 HG12 0.00 0.10 -0.04 -0.04 1.49 1.51 2wdnD1 ILE 165 HG13 -0.00 0.08 -0.18 -0.04 1.21 1.07 2wdnD1 ILE 165 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 2wdnD1 ILE 165 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 2wdnD1 GLN 166 H -0.00 0.79 0.32 -0.55 8.47 9.02 2wdnD1 GLN 166 HA 0.00 0.15 0.75 -0.75 4.36 4.52 2wdnD1 GLN 166 HB2 -0.00 0.00 -0.18 -0.04 2.15 1.93 2wdnD1 GLN 166 HB3 0.00 -0.02 -0.13 -0.04 2.02 1.83 2wdnD1 GLN 166 HG2 0.00 -0.00 -0.08 -0.04 2.40 2.28 2wdnD1 GLN 166 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 2wdnD1 GLN 166 HE21 0.01 0.00 -0.05 -0.04 6.97 6.88 2wdnD1 GLN 166 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2wdnD1 GLY 167 H -0.00 0.25 0.19 -0.55 8.43 8.32 2wdnD1 GLY 167 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 2wdnD1 GLY 167 HA3 0.00 0.16 0.53 -0.51 4.01 4.19 2wdnD1 ARG 168 H -0.00 0.09 0.17 -0.55 8.46 8.17 2wdnD1 ARG 168 HA -0.01 0.21 0.76 -0.75 4.34 4.54 2wdnD1 ARG 168 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.85 2wdnD1 ARG 168 HB3 -0.02 0.06 0.14 -0.04 1.80 1.93 2wdnD1 ARG 168 HG2 -0.00 -0.10 0.08 -0.04 1.67 1.61 2wdnD1 ARG 168 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 2wdnD1 ARG 168 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2wdnD1 ARG 168 HD3 -0.02 -0.04 -0.17 -0.04 3.22 2.95 2wdnD1 GLU 169 H -0.02 0.38 0.00 -0.55 8.60 8.41 2wdnD1 GLU 169 HA -0.00 -0.06 0.35 -0.75 4.29 3.83 2wdnD1 GLU 169 HB2 0.02 0.42 0.15 -0.04 2.09 2.63 2wdnD1 GLU 169 HB3 0.04 -0.05 -0.18 -0.04 1.99 1.75 2wdnD1 GLU 169 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 2wdnD1 GLU 169 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2wdnD1 GLY 170 H -0.03 0.12 0.15 -0.55 8.43 8.13 2wdnD1 GLY 170 HA2 -0.06 0.04 0.36 -0.51 4.01 3.84 2wdnD1 GLY 170 HA3 -0.08 0.08 0.66 -0.51 4.01 4.16 2wdnD1 ASP 171 H -0.31 0.15 0.21 -0.55 8.40 7.91 2wdnD1 ASP 171 HA -0.25 0.15 0.63 -0.75 4.63 4.40 2wdnD1 ASP 171 HB2 -0.63 0.03 0.10 -0.04 2.71 2.17 2wdnD1 ASP 171 HB3 -0.55 -0.09 0.18 -0.04 2.70 2.21 2wdnD1 TYR 172 H -0.21 0.15 -0.24 -0.55 8.29 7.44 2wdnD1 TYR 172 HA -0.24 0.15 0.68 -0.75 4.56 4.40 2wdnD1 TYR 172 HB2 -0.11 0.15 0.01 -0.04 3.06 3.06 2wdnD1 TYR 172 HB3 -0.14 0.02 -0.04 -0.04 2.98 2.77 2wdnD1 TYR 172 HD2 -0.17 0.08 -0.40 -0.04 7.15 6.62 2wdnD1 TYR 172 HE2 -0.09 -0.03 -0.04 -0.04 6.85 6.65 2wdnD1 VAL 173 H 0.04 0.54 0.29 -0.55 8.24 8.56 2wdnD1 VAL 173 HA -0.00 0.16 0.92 -0.75 4.13 4.45 2wdnD1 VAL 173 HB -0.03 -0.02 -0.06 -0.04 2.12 1.97 2wdnD1 VAL 173 HG13 -0.05 0.05 -0.28 -0.04 0.97 0.64 2wdnD1 VAL 173 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.66 2wdnD1 ILE 174 H -0.01 0.83 0.35 -0.55 8.25 8.87 2wdnD1 ILE 174 HA -0.03 0.21 0.69 -0.75 4.18 4.30 2wdnD1 ILE 174 HB -0.00 -0.15 -0.02 -0.04 1.89 1.68 2wdnD1 ILE 174 HG12 0.00 -0.00 -0.19 -0.04 1.49 1.26 2wdnD1 ILE 174 HG13 0.00 0.16 -0.07 -0.04 1.21 1.26 2wdnD1 ILE 174 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.74 2wdnD1 ILE 174 HD13 0.01 0.00 -0.16 -0.04 0.88 0.68 2wdnD1 LEU 175 H -0.02 0.46 0.29 -0.55 8.37 8.54 2wdnD1 LEU 175 HA -0.01 0.26 1.00 -0.75 4.35 4.85 2wdnD1 LEU 175 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 2wdnD1 LEU 175 HB3 -0.01 -0.04 -0.18 -0.04 1.64 1.37 2wdnD1 LEU 175 HG -0.03 0.04 -0.35 -0.04 1.64 1.26 2wdnD1 LEU 175 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.69 2wdnD1 LEU 175 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 2wdnD1 ARG 176 H 0.00 0.48 0.25 -0.55 8.46 8.63 2wdnD1 ARG 176 HA 0.00 0.28 0.82 -0.75 4.34 4.68 2wdnD1 ARG 176 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2wdnD1 ARG 176 HB3 0.01 -0.08 0.22 -0.04 1.80 1.90 2wdnD1 ARG 176 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.53 2wdnD1 ARG 176 HG3 0.00 0.21 -0.08 -0.04 1.67 1.76 2wdnD1 ARG 176 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 2wdnD1 ARG 176 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 2wdnD1 LEU 177 H 0.00 0.73 0.16 -0.55 8.37 8.71 2wdnD1 LEU 177 HA 0.01 0.11 0.57 -0.75 4.35 4.28 2wdnD1 LEU 177 HB2 0.00 -0.14 0.12 -0.04 1.64 1.58 2wdnD1 LEU 177 HB3 0.00 -0.04 0.14 -0.04 1.64 1.70 2wdnD1 LEU 177 HG -0.00 0.20 0.01 -0.04 1.64 1.80 2wdnD1 LEU 177 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2wdnD1 LEU 177 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 2wdnD1 PRO 178 HA 0.01 0.20 0.47 -0.51 4.44 4.62 2wdnD1 PRO 178 HB2 0.01 -0.01 0.08 -0.04 2.28 2.33 2wdnD1 PRO 178 HB3 0.02 0.05 0.18 -0.04 2.02 2.23 2wdnD1 PRO 178 HG2 0.02 -0.15 0.16 -0.04 2.03 2.01 2wdnD1 PRO 178 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2wdnD1 PRO 178 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2wdnD1 PRO 178 HD3 0.01 0.18 0.13 -0.04 3.65 3.93 2wdnD1 SER 179 H 0.01 -0.04 -0.48 -0.55 8.46 7.40 2wdnD1 SER 179 HA 0.01 0.16 0.67 -0.75 4.49 4.58 2wdnD1 SER 179 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 2wdnD1 SER 179 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 2wdnD1 GLY 180 H 0.01 0.48 -0.09 -0.55 8.43 8.28 2wdnD1 GLY 180 HA2 0.01 0.05 0.28 -0.51 4.01 3.83 2wdnD1 GLY 180 HA3 0.01 0.18 0.85 -0.51 4.01 4.53 2wdnD1 GLU 181 H 0.00 -0.06 -0.14 -0.55 8.60 7.86 2wdnD1 GLU 181 HA 0.00 0.12 0.43 -0.75 4.29 4.08 2wdnD1 GLU 181 HB2 -0.00 0.13 0.03 -0.04 2.09 2.22 2wdnD1 GLU 181 HB3 -0.00 -0.13 0.07 -0.04 1.99 1.88 2wdnD1 GLU 181 HG2 -0.00 0.00 -0.51 -0.04 2.34 1.79 2wdnD1 GLU 181 HG3 -0.00 -0.05 -0.11 -0.04 2.34 2.13 2wdnD1 LEU 182 H 0.00 0.25 -0.06 -0.55 8.37 8.01 2wdnD1 LEU 182 HA -0.00 0.42 1.02 -0.75 4.35 5.03 2wdnD1 LEU 182 HB2 0.00 0.10 0.25 -0.04 1.64 1.95 2wdnD1 LEU 182 HB3 -0.00 -0.07 -0.01 -0.04 1.64 1.51 2wdnD1 LEU 182 HG 0.00 0.07 0.10 -0.04 1.64 1.77 2wdnD1 LEU 182 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2wdnD1 LEU 182 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.73 2wdnD1 ARG 183 H -0.01 0.48 0.32 -0.55 8.46 8.69 2wdnD1 ARG 183 HA -0.01 0.36 1.21 -0.75 4.34 5.15 2wdnD1 ARG 183 HB2 -0.01 -0.14 -0.09 -0.04 1.90 1.62 2wdnD1 ARG 183 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.69 2wdnD1 ARG 183 HG2 -0.05 0.27 0.00 -0.04 1.67 1.84 2wdnD1 ARG 183 HG3 0.02 0.08 -0.01 -0.04 1.67 1.72 2wdnD1 ARG 183 HD2 0.00 -0.10 -0.05 -0.04 3.22 3.02 2wdnD1 ARG 183 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.07 2wdnD1 LYS 184 H -0.06 0.72 0.36 -0.55 8.42 8.88 2wdnD1 LYS 184 HA -0.12 0.18 0.69 -0.75 4.32 4.31 2wdnD1 LYS 184 HB2 -0.41 -0.01 0.16 -0.04 1.87 1.57 2wdnD1 LYS 184 HB3 -0.39 -0.08 -0.02 -0.04 1.79 1.26 2wdnD1 LYS 184 HG2 -0.03 -0.02 -0.17 -0.04 1.46 1.20 2wdnD1 LYS 184 HG3 -0.00 0.06 -0.07 -0.04 1.46 1.41 2wdnD1 LYS 184 HD2 0.09 -0.02 -0.09 -0.04 1.69 1.63 2wdnD1 LYS 184 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.61 2wdnD1 LYS 184 HE2 0.22 0.17 0.10 -0.04 2.99 3.45 2wdnD1 LYS 184 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.88 2wdnD1 VAL 185 H -0.15 0.59 0.37 -0.55 8.24 8.49 2wdnD1 VAL 185 HA -0.30 0.17 0.86 -0.75 4.13 4.11 2wdnD1 VAL 185 HB -0.05 0.03 -0.00 -0.04 2.12 2.05 2wdnD1 VAL 185 HG13 -0.01 0.07 -0.11 -0.04 0.97 0.88 2wdnD1 VAL 185 HG23 -0.08 0.03 -0.29 -0.04 0.95 0.58 2wdnD1 HIS 186 H 0.10 0.18 0.09 -0.55 8.41 8.23 2wdnD1 HIS 186 HA 0.43 0.08 0.31 -0.75 4.63 4.69 2wdnD1 HIS 186 HB2 0.13 0.11 0.15 -0.04 3.26 3.61 2wdnD1 HIS 186 HB3 0.01 -0.12 -0.00 -0.04 3.20 3.05 2wdnD1 HIS 186 HD2 -0.08 0.07 0.02 -0.04 6.97 6.94 2wdnD1 HIS 186 HE1 -0.11 0.06 0.07 -0.04 7.75 7.73 2wdnD1 GLY 187 H -0.88 0.24 0.28 -0.55 8.43 7.52 2wdnD1 GLY 187 HA2 -0.15 0.13 0.56 -0.51 4.01 4.04 2wdnD1 GLY 187 HA3 -0.26 0.13 0.42 -0.51 4.01 3.78 2wdnD1 GLU 188 H 0.49 0.07 0.00 -0.55 8.60 8.61 2wdnD1 GLU 188 HA -0.11 0.12 0.37 -0.75 4.29 3.92 2wdnD1 GLU 188 HB2 0.09 -0.03 0.04 -0.04 2.09 2.15 2wdnD1 GLU 188 HB3 -0.03 0.00 0.07 -0.04 1.99 1.99 2wdnD1 GLU 188 HG2 0.19 -0.03 0.06 -0.04 2.34 2.52 2wdnD1 GLU 188 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2wdnD1 CYS 189 H 0.08 0.14 -0.85 -0.55 8.50 7.33 2wdnD1 CYS 189 HA 0.09 -0.14 0.32 -0.75 4.58 4.10 2wdnD1 CYS 189 HB2 0.04 0.34 -0.12 -0.04 2.97 3.20 2wdnD1 CYS 189 HB3 0.05 0.13 -0.28 -0.04 2.97 2.83 2wdnD1 TYR 190 H 0.33 -0.06 0.14 -0.55 8.29 8.15 2wdnD1 TYR 190 HA 0.04 0.37 0.60 -0.75 4.56 4.81 2wdnD1 TYR 190 HB2 0.27 -0.14 0.04 -0.04 3.06 3.19 2wdnD1 TYR 190 HB3 0.16 0.01 -0.12 -0.04 2.98 2.98 2wdnD1 TYR 190 HD2 0.08 0.04 -0.22 -0.04 7.15 7.01 2wdnD1 TYR 190 HE2 0.08 0.04 -0.18 -0.04 6.85 6.75 2wdnD1 ALA 191 H 0.13 0.33 0.18 -0.55 8.40 8.49 2wdnD1 ALA 191 HA 0.04 0.19 0.36 -0.75 4.34 4.18 2wdnD1 ALA 191 HB3 -0.01 0.06 -0.18 -0.04 1.41 1.24 2wdnD1 THR 192 H -0.19 0.45 0.10 -0.55 8.28 8.09 2wdnD1 THR 192 HA -0.00 0.18 1.00 -0.75 4.39 4.81 2wdnD1 THR 192 HB 0.01 -0.07 -0.15 -0.04 4.32 4.06 2wdnD1 THR 192 HG23 -0.42 -0.01 -0.04 -0.04 1.22 0.72 2wdnD1 VAL 193 H 0.02 0.63 0.21 -0.55 8.24 8.55 2wdnD1 VAL 193 HA 0.04 0.05 0.47 -0.75 4.13 3.93 2wdnD1 VAL 193 HB 0.03 0.07 0.07 -0.04 2.12 2.25 2wdnD1 VAL 193 HG13 0.05 0.04 -0.06 -0.04 0.97 0.96 2wdnD1 VAL 193 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 2wdnD1 GLY 194 H 0.10 0.70 0.40 -0.55 8.43 9.08 2wdnD1 GLY 194 HA2 0.07 -0.04 0.35 -0.51 4.01 3.89 2wdnD1 GLY 194 HA3 0.12 0.17 0.90 -0.51 4.01 4.69 2wdnD1 ALA 195 H 0.02 0.13 0.16 -0.55 8.40 8.16 2wdnD1 ALA 195 HA 0.03 0.23 0.71 -0.75 4.34 4.56 2wdnD1 ALA 195 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2wdnD1 VAL 196 H -0.06 0.80 0.15 -0.55 8.24 8.58 2wdnD1 VAL 196 HA -0.42 0.14 0.22 -0.75 4.13 3.32 2wdnD1 VAL 196 HB -0.05 -0.19 -0.01 -0.04 2.12 1.84 2wdnD1 VAL 196 HG13 -0.06 0.03 -0.48 -0.04 0.97 0.42 2wdnD1 VAL 196 HG23 0.00 0.05 -0.28 -0.04 0.95 0.69 2wdnD1 GLY 197 H -0.05 0.05 -0.16 -0.55 8.43 7.72 2wdnD1 GLY 197 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.76 2wdnD1 GLY 197 HA3 -0.05 0.30 0.47 -0.51 4.01 4.22 2wdnD1 ASN 198 H -0.00 0.13 0.16 -0.55 8.53 8.27 2wdnD1 ASN 198 HA 0.02 0.02 0.38 -0.75 4.76 4.43 2wdnD1 ASN 198 HB2 0.01 0.04 -0.00 -0.04 2.88 2.88 2wdnD1 ASN 198 HB3 -0.02 0.28 0.31 -0.04 2.79 3.32 2wdnD1 ASN 198 HD21 0.09 -0.02 0.06 -0.04 7.03 7.12 2wdnD1 ASN 198 HD22 -0.01 0.07 0.03 -0.04 7.74 7.80 2wdnD1 ALA 199 H 0.01 0.08 -0.01 -0.55 8.40 7.94 2wdnD1 ALA 199 HA 0.04 0.22 0.23 -0.75 4.34 4.08 2wdnD1 ALA 199 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 2wdnD1 ASP 200 H 0.04 -0.01 -0.32 -0.55 8.40 7.56 2wdnD1 ASP 200 HA 0.02 0.13 0.27 -0.75 4.63 4.30 2wdnD1 ASP 200 HB2 0.03 -0.03 -0.06 -0.04 2.71 2.61 2wdnD1 ASP 200 HB3 0.01 0.09 -0.08 -0.04 2.70 2.69 2wdnD1 HIS 201 H 0.15 0.25 -0.60 -0.55 8.41 7.66 2wdnD1 HIS 201 HA 0.03 -0.01 0.30 -0.75 4.63 4.18 2wdnD1 HIS 201 HB2 0.02 0.17 0.12 -0.04 3.26 3.54 2wdnD1 HIS 201 HB3 0.02 -0.01 0.04 -0.04 3.20 3.19 2wdnD1 HIS 201 HD2 0.02 -0.00 -0.08 -0.04 6.97 6.87 2wdnD1 HIS 201 HE1 0.05 0.01 0.00 -0.04 7.75 7.77 2wdnD1 LYS 202 H 0.09 0.24 -0.21 -0.55 8.42 7.98 2wdnD1 LYS 202 HA -0.10 0.01 0.30 -0.75 4.32 3.78 2wdnD1 LYS 202 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.91 2wdnD1 LYS 202 HB3 0.04 -0.01 0.09 -0.04 1.79 1.86 2wdnD1 LYS 202 HG2 0.02 0.10 -0.08 -0.04 1.46 1.46 2wdnD1 LYS 202 HG3 -0.00 -0.01 -0.25 -0.04 1.46 1.16 2wdnD1 LYS 202 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 2wdnD1 LYS 202 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2wdnD1 LYS 202 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2wdnD1 LYS 202 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2wdnD1 ASN 203 H -0.03 0.63 -0.70 -0.55 8.53 7.88 2wdnD1 ASN 203 HA -0.04 0.18 0.96 -0.75 4.76 5.10 2wdnD1 ASN 203 HB2 -0.01 0.05 -0.01 -0.04 2.88 2.87 2wdnD1 ASN 203 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.75 2wdnD1 ASN 203 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.85 2wdnD1 ASN 203 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.68 2wdnD1 ILE 204 H -0.09 0.50 0.09 -0.55 8.25 8.20 2wdnD1 ILE 204 HA -0.02 0.02 0.34 -0.75 4.18 3.77 2wdnD1 ILE 204 HB -0.01 0.05 -0.07 -0.04 1.89 1.82 2wdnD1 ILE 204 HG12 -0.22 0.45 0.18 -0.04 1.49 1.87 2wdnD1 ILE 204 HG13 -0.12 -0.07 -0.10 -0.04 1.21 0.88 2wdnD1 ILE 204 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2wdnD1 ILE 204 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.76 2wdnD1 VAL 205 H -0.01 0.20 0.13 -0.55 8.24 8.02 2wdnD1 VAL 205 HA -0.05 0.14 0.91 -0.75 4.13 4.37 2wdnD1 VAL 205 HB 0.01 0.16 0.22 -0.04 2.12 2.47 2wdnD1 VAL 205 HG13 -0.04 -0.08 -0.04 -0.04 0.97 0.77 2wdnD1 VAL 205 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.86 2wdnD1 LEU 206 H -0.06 0.21 0.03 -0.55 8.37 7.99 2wdnD1 LEU 206 HA -0.10 0.03 0.33 -0.75 4.35 3.86 2wdnD1 LEU 206 HB2 -0.09 -0.02 0.10 -0.04 1.64 1.59 2wdnD1 LEU 206 HB3 -0.15 0.03 -0.02 -0.04 1.64 1.47 2wdnD1 LEU 206 HG -0.06 0.04 0.02 -0.04 1.64 1.60 2wdnD1 LEU 206 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 2wdnD1 LEU 206 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.64 2wdnD1 GLY 207 H -0.06 0.07 -0.32 -0.55 8.43 7.57 2wdnD1 GLY 207 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 2wdnD1 GLY 207 HA3 -0.09 0.18 0.62 -0.51 4.01 4.21 2wdnD1 LYS 208 H -0.20 0.30 -0.19 -0.55 8.42 7.78 2wdnD1 LYS 208 HA -0.08 0.17 0.82 -0.75 4.32 4.47 2wdnD1 LYS 208 HB2 -0.12 -0.21 0.14 -0.04 1.87 1.65 2wdnD1 LYS 208 HB3 -0.13 0.05 -0.02 -0.04 1.79 1.64 2wdnD1 LYS 208 HG2 -0.34 0.16 -0.11 -0.04 1.46 1.12 2wdnD1 LYS 208 HG3 -0.34 -0.22 -0.36 -0.04 1.46 0.50 2wdnD1 LYS 208 HD2 -0.18 0.08 -0.07 -0.04 1.69 1.48 2wdnD1 LYS 208 HD3 -0.36 0.00 -0.08 -0.04 1.68 1.20 2wdnD1 LYS 208 HE2 -0.01 -0.12 -0.03 -0.04 2.99 2.78 2wdnD1 LYS 208 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.89 2wdnD1 ALA 209 H -0.08 0.05 0.15 -0.55 8.40 7.98 2wdnD1 ALA 209 HA -0.08 0.17 0.59 -0.75 4.34 4.27 2wdnD1 ALA 209 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 2wdnD1 GLY 210 H -0.13 -0.03 -0.01 -0.55 8.43 7.72 2wdnD1 GLY 210 HA2 -0.10 0.15 0.56 -0.51 4.01 4.11 2wdnD1 GLY 210 HA3 -0.12 0.07 0.34 -0.51 4.01 3.79 2wdnD1 ARG 211 H -2.09 0.15 0.10 -0.55 8.46 6.07 2wdnD1 ARG 211 HA -2.10 0.08 0.39 -0.75 4.34 1.95 2wdnD1 ARG 211 HB2 -1.06 -0.10 -0.22 -0.04 1.90 0.48 2wdnD1 ARG 211 HB3 -0.53 0.39 0.22 -0.04 1.80 1.84 2wdnD1 ARG 211 HG2 -0.35 0.41 0.14 -0.04 1.67 1.83 2wdnD1 ARG 211 HG3 -0.32 -0.01 -0.06 -0.04 1.67 1.23 2wdnD1 ARG 211 HD2 -0.25 -0.04 0.05 -0.04 3.22 2.94 2wdnD1 ARG 211 HD3 -1.32 -0.11 0.05 -0.04 3.22 1.79 2wdnD1 SER 212 H -0.32 1.53 -0.62 -0.55 8.46 8.51 2wdnD1 SER 212 HA -0.08 0.06 0.41 -0.75 4.49 4.13 2wdnD1 SER 212 HB2 -0.12 0.08 0.09 -0.04 3.95 3.96 2wdnD1 SER 212 HB3 -0.08 0.28 0.07 -0.04 3.93 4.16 2wdnD1 ARG 213 H -0.18 -0.22 -0.55 -0.55 8.46 6.97 2wdnD1 ARG 213 HA 0.08 0.40 0.47 -0.75 4.34 4.53 2wdnD1 ARG 213 HB2 0.13 -0.24 0.09 -0.04 1.90 1.84 2wdnD1 ARG 213 HB3 0.17 -0.00 -0.06 -0.04 1.80 1.86 2wdnD1 ARG 213 HG2 0.00 0.16 -0.00 -0.04 1.67 1.79 2wdnD1 ARG 213 HG3 0.07 -0.06 -0.04 -0.04 1.67 1.59 2wdnD1 ARG 213 HD2 0.05 0.42 -0.15 -0.04 3.22 3.50 2wdnD1 ARG 213 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 2wdnD1 TRP 214 H 0.04 -0.12 -0.18 -0.55 7.97 7.17 2wdnD1 TRP 214 HA 0.08 -0.07 0.44 -0.75 4.62 4.32 2wdnD1 TRP 214 HB2 0.07 0.24 0.00 -0.04 3.23 3.49 2wdnD1 TRP 214 HB3 0.10 0.02 0.13 -0.04 3.23 3.43 2wdnD1 TRP 214 HD1 0.05 0.01 0.03 -0.04 7.22 7.26 2wdnD1 TRP 214 HE1 0.03 0.07 0.07 -0.04 10.20 10.32 2wdnD1 TRP 214 HE3 0.04 0.11 0.04 -0.04 7.59 7.74 2wdnD1 TRP 214 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 2wdnD1 TRP 214 HZ3 0.02 0.07 0.01 -0.04 7.13 7.19 2wdnD1 TRP 214 HH2 -0.01 0.05 -0.00 -0.04 7.19 7.19 2wdnD1 LEU 215 H 0.15 0.25 -0.69 -0.55 8.37 7.54 2wdnD1 LEU 215 HA 0.19 0.11 0.48 -0.75 4.35 4.37 2wdnD1 LEU 215 HB2 0.07 0.09 0.03 -0.04 1.64 1.79 2wdnD1 LEU 215 HB3 0.10 0.01 0.06 -0.04 1.64 1.76 2wdnD1 LEU 215 HG 0.09 0.13 0.03 -0.04 1.64 1.84 2wdnD1 LEU 215 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2wdnD1 LEU 215 HD23 0.17 -0.00 -0.02 -0.04 0.89 0.99 2wdnD1 GLY 216 H 0.16 0.35 -0.73 -0.55 8.43 7.66 2wdnD1 GLY 216 HA2 0.12 0.10 -0.05 -0.51 4.01 3.67 2wdnD1 GLY 216 HA3 0.11 0.12 0.61 -0.51 4.01 4.35 2wdnD1 ARG 217 H 0.09 0.25 -0.05 -0.55 8.46 8.20 2wdnD1 ARG 217 HA 0.10 0.20 1.15 -0.75 4.34 5.03 2wdnD1 ARG 217 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 2wdnD1 ARG 217 HB3 0.06 -0.01 0.02 -0.04 1.80 1.83 2wdnD1 ARG 217 HG2 0.09 0.06 0.02 -0.04 1.67 1.79 2wdnD1 ARG 217 HG3 0.08 0.02 -0.23 -0.04 1.67 1.50 2wdnD1 ARG 217 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 2wdnD1 ARG 217 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 2wdnD1 ARG 218 H 0.12 0.46 0.11 -0.55 8.46 8.60 2wdnD1 ARG 218 HA 0.09 -0.02 0.34 -0.75 4.34 4.00 2wdnD1 ARG 218 HB2 0.19 -0.06 -0.24 -0.04 1.90 1.75 2wdnD1 ARG 218 HB3 0.16 -0.01 -0.07 -0.04 1.80 1.84 2wdnD1 ARG 218 HG2 0.09 0.09 -0.40 -0.04 1.67 1.41 2wdnD1 ARG 218 HG3 0.08 0.10 -0.60 -0.04 1.67 1.22 2wdnD1 ARG 218 HD2 0.08 -0.02 -0.11 -0.04 3.22 3.13 2wdnD1 ARG 218 HD3 0.07 -0.09 -0.21 -0.04 3.22 2.94 2wdnD1 PRO 219 HA 0.01 0.03 0.39 -0.51 4.44 4.36 2wdnD1 PRO 219 HB2 0.04 0.02 -0.07 -0.04 2.28 2.22 2wdnD1 PRO 219 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 2wdnD1 PRO 219 HG2 0.14 0.01 0.07 -0.04 2.03 2.21 2wdnD1 PRO 219 HG3 0.07 -0.00 0.04 -0.04 2.03 2.10 2wdnD1 PRO 219 HD2 0.11 0.05 0.13 -0.04 3.68 3.92 2wdnD1 PRO 219 HD3 0.07 0.09 0.14 -0.04 3.65 3.90 2wdnD1 HIS 220 H -0.10 0.14 0.17 -0.55 8.41 8.08 2wdnD1 HIS 220 HA -2.09 0.08 0.73 -0.75 4.63 2.59 2wdnD1 HIS 220 HB2 -0.57 0.15 0.02 -0.04 3.26 2.82 2wdnD1 HIS 220 HB3 -0.36 -0.04 0.13 -0.04 3.20 2.88 2wdnD1 HIS 220 HD2 -0.15 0.03 -0.04 -0.04 6.97 6.77 2wdnD1 HIS 220 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.56 2wdnD1 VAL 221 H -0.22 0.17 0.09 -0.55 8.24 7.74 2wdnD1 VAL 221 HA -0.09 0.18 1.05 -0.75 4.13 4.51 2wdnD1 VAL 221 HB 0.03 0.00 -0.05 -0.04 2.12 2.06 2wdnD1 VAL 221 HG13 0.29 0.01 -0.02 -0.04 0.97 1.21 2wdnD1 VAL 221 HG23 0.03 -0.00 -0.26 -0.04 0.95 0.68 2wdnD1 ARG 222 H -0.11 0.14 0.09 -0.55 8.46 8.02 2wdnD1 ARG 222 HA -0.16 0.03 0.33 -0.75 4.34 3.78 2wdnD1 ARG 222 HB2 -0.09 0.07 -0.07 -0.04 1.90 1.77 2wdnD1 ARG 222 HB3 -0.10 -0.05 -0.06 -0.04 1.80 1.54 2wdnD1 ARG 222 HG2 -0.15 0.01 0.02 -0.04 1.67 1.51 2wdnD1 ARG 222 HG3 -0.16 0.01 0.07 -0.04 1.67 1.56 2wdnD1 ARG 222 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 2wdnD1 ARG 222 HD3 -0.09 0.01 0.02 -0.04 3.22 3.12 2wdnD1 GLY 223 H -0.27 0.13 0.10 -0.55 8.43 7.84 2wdnD1 GLY 223 HA2 -0.80 0.10 0.33 -0.51 4.01 3.13 2wdnD1 GLY 223 HA3 -1.25 0.01 0.31 -0.51 4.01 2.56 2wdnD1 ALA 224 H -0.05 0.11 -0.10 -0.55 8.40 7.80 2wdnD1 ALA 224 HA -0.01 0.10 0.17 -0.75 4.34 3.85 2wdnD1 ALA 224 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2wdnD1 ALA 225 H -0.05 -0.08 0.36 -0.55 8.40 8.08 2wdnD1 ALA 225 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 2wdnD1 ALA 225 HB3 -0.04 0.09 -0.06 -0.04 1.41 1.35 2wdnD1 MET 226 H -0.05 0.35 0.32 -0.55 8.47 8.55 2wdnD1 MET 226 HA -0.01 0.14 0.70 -0.75 4.52 4.60 2wdnD1 MET 226 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 2wdnD1 MET 226 HB3 -0.01 -0.12 0.23 -0.04 2.03 2.09 2wdnD1 MET 226 HG2 -0.01 -0.02 -0.08 -0.04 2.63 2.48 2wdnD1 MET 226 HG3 -0.06 0.26 0.08 -0.04 2.56 2.80 2wdnD1 MET 226 HE3 0.04 0.02 -0.26 -0.04 2.10 1.85 2wdnD1 ASN 227 H -0.00 0.12 0.24 -0.55 8.53 8.33 2wdnD1 ASN 227 HA 0.00 0.15 0.98 -0.75 4.76 5.14 2wdnD1 ASN 227 HB2 -0.01 -0.11 0.02 -0.04 2.88 2.74 2wdnD1 ASN 227 HB3 -0.00 0.07 0.12 -0.04 2.79 2.94 2wdnD1 ASN 227 HD21 -0.00 0.04 -0.08 -0.04 7.03 6.94 2wdnD1 ASN 227 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2wdnD1 PRO 228 HA 0.00 0.28 0.23 -0.51 4.44 4.44 2wdnD1 PRO 228 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.16 2wdnD1 PRO 228 HB3 -0.00 0.09 0.01 -0.04 2.02 2.07 2wdnD1 PRO 228 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 2wdnD1 PRO 228 HG3 0.00 0.17 0.03 -0.04 2.03 2.20 2wdnD1 PRO 228 HD2 -0.00 0.05 0.16 -0.04 3.68 3.84 2wdnD1 PRO 228 HD3 0.00 0.11 -0.01 -0.04 3.65 3.71 2wdnD1 VAL 229 H -0.01 -0.06 -0.35 -0.55 8.24 7.27 2wdnD1 VAL 229 HA -0.03 0.15 0.50 -0.75 4.13 4.00 2wdnD1 VAL 229 HB -0.03 0.03 -0.10 -0.04 2.12 1.99 2wdnD1 VAL 229 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 2wdnD1 VAL 229 HG23 -0.01 -0.06 0.00 -0.04 0.95 0.84 2wdnD1 ASP 230 H -0.02 -0.02 0.01 -0.55 8.40 7.83 2wdnD1 ASP 230 HA -0.06 0.07 0.50 -0.75 4.63 4.38 2wdnD1 ASP 230 HB2 -0.00 -0.19 0.28 -0.04 2.71 2.75 2wdnD1 ASP 230 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78 2wdnD1 HIS 231 H 0.02 0.44 -0.08 -0.55 8.41 8.24 2wdnD1 HIS 231 HA -0.22 0.27 0.72 -0.75 4.63 4.64 2wdnD1 HIS 231 HB2 -0.15 0.03 -0.24 -0.04 3.26 2.86 2wdnD1 HIS 231 HB3 -0.11 -0.15 -0.09 -0.04 3.20 2.81 2wdnD1 HIS 231 HD2 -0.29 0.08 0.04 -0.04 6.97 6.75 2wdnD1 HIS 231 HE1 -1.18 0.15 -0.11 -0.04 7.75 6.56 2wdnD1 PRO 232 HA -0.01 0.28 0.62 -0.51 4.44 4.81 2wdnD1 PRO 232 HB2 0.02 0.04 -0.13 -0.04 2.28 2.18 2wdnD1 PRO 232 HB3 -0.10 0.08 -0.03 -0.04 2.02 1.93 2wdnD1 PRO 232 HG2 -0.29 -0.11 -0.13 -0.04 2.03 1.47 2wdnD1 PRO 232 HG3 -0.35 0.09 -0.07 -0.04 2.03 1.66 2wdnD1 PRO 232 HD2 -1.97 -0.03 0.01 -0.04 3.68 1.64 2wdnD1 PRO 232 HD3 -0.56 0.27 -0.02 -0.04 3.65 3.31 2wdnD1 HIS 233 H 0.55 0.02 -0.21 -0.55 8.41 8.23 2wdnD1 HIS 233 HA 0.03 0.12 0.30 -0.75 4.63 4.33 2wdnD1 HIS 233 HB2 -0.12 -0.16 -0.23 -0.04 3.26 2.71 2wdnD1 HIS 233 HB3 -0.05 0.01 -0.02 -0.04 3.20 3.11 2wdnD1 HIS 233 HD2 0.06 0.11 -0.34 -0.04 6.97 6.76 2wdnD1 HIS 233 HE1 0.02 0.05 0.08 -0.04 7.75 7.86 2wdnD1 GLY 234 H 0.15 -0.16 -0.74 -0.55 8.43 7.13 2wdnD1 GLY 234 HA2 0.01 -0.06 0.08 -0.51 4.01 3.53 2wdnD1 GLY 234 HA3 0.04 -0.07 -0.34 -0.51 4.01 3.12 2wdnD1 GLY 235 H 0.00 0.35 0.21 -0.55 8.43 8.45 2wdnD1 GLY 235 HA2 0.00 -0.08 0.38 -0.51 4.01 3.80 2wdnD1 GLY 235 HA3 0.01 0.10 0.58 -0.51 4.01 4.18 2wdnD1 GLY 236 H -0.00 -0.01 0.03 -0.55 8.43 7.90 2wdnD1 GLY 236 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 2wdnD1 GLY 236 HA3 -0.01 0.32 0.69 -0.51 4.01 4.51 2wdnD1 GLU 237 H -0.01 0.12 0.06 -0.55 8.60 8.23 2wdnD1 GLU 237 HA -0.01 -0.04 0.37 -0.75 4.29 3.86 2wdnD1 GLU 237 HB2 -0.01 0.02 0.20 -0.04 2.09 2.26 2wdnD1 GLU 237 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 2wdnD1 GLU 237 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.31 2wdnD1 GLU 237 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 2wdnD1 GLY 238 H -0.01 0.16 0.35 -0.55 8.43 8.39 2wdnD1 GLY 238 HA2 -0.01 -0.10 0.40 -0.51 4.01 3.79 2wdnD1 GLY 238 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2wdnD1 ARG 239 H -0.01 0.04 0.04 -0.55 8.46 7.97 2wdnD1 ARG 239 HA -0.02 -0.03 0.37 -0.75 4.34 3.90 2wdnD1 ARG 239 HB2 -0.02 -0.09 -0.20 -0.04 1.90 1.55 2wdnD1 ARG 239 HB3 -0.02 0.22 0.05 -0.04 1.80 2.01 2wdnD1 ARG 239 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2wdnD1 ARG 239 HG3 -0.02 0.01 -0.08 -0.04 1.67 1.54 2wdnD1 ARG 239 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 2wdnD1 ARG 239 HD3 -0.02 0.02 0.07 -0.04 3.22 3.24 2wdnD1 ALA 240 H -0.03 0.19 0.14 -0.55 8.40 8.16 2wdnD1 ALA 240 HA -0.02 0.11 0.41 -0.75 4.34 4.08 2wdnD1 ALA 240 HB3 -0.02 0.08 -0.18 -0.04 1.41 1.25 2wdnD1 PRO 241 HA -0.06 0.05 0.42 -0.51 4.44 4.34 2wdnD1 PRO 241 HB2 -0.04 -0.02 0.16 -0.04 2.28 2.34 2wdnD1 PRO 241 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 2wdnD1 PRO 241 HG2 -0.03 0.06 -0.10 -0.04 2.03 1.91 2wdnD1 PRO 241 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 2wdnD1 PRO 241 HD2 -0.03 0.19 0.08 -0.04 3.68 3.88 2wdnD1 PRO 241 HD3 -0.03 0.12 0.11 -0.04 3.65 3.81 2wdnD1 ARG 242 H -0.10 0.44 0.08 -0.55 8.46 8.33 2wdnD1 ARG 242 HA -0.27 0.00 0.33 -0.75 4.34 3.65 2wdnD1 ARG 242 HB2 -0.15 0.15 0.45 -0.04 1.90 2.30 2wdnD1 ARG 242 HB3 -0.33 -0.02 0.13 -0.04 1.80 1.54 2wdnD1 ARG 242 HG2 -0.27 -0.03 0.01 -0.04 1.67 1.33 2wdnD1 ARG 242 HG3 -0.60 -0.01 0.02 -0.04 1.67 1.04 2wdnD1 ARG 242 HD2 -0.15 -0.12 -0.38 -0.04 3.22 2.53 2wdnD1 ARG 242 HD3 -0.11 0.11 -0.32 -0.04 3.22 2.86 2wdnD1 GLY 243 H -0.09 -0.44 0.39 -0.55 8.43 7.75 2wdnD1 GLY 243 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.72 2wdnD1 GLY 243 HA3 -0.01 0.15 0.34 -0.51 4.01 3.98 2wdnD1 ARG 244 H -0.07 -0.36 0.17 -0.55 8.46 7.64 2wdnD1 ARG 244 HA -0.02 -0.10 0.43 -0.75 4.34 3.89 2wdnD1 ARG 244 HB2 -0.01 -0.06 -0.06 -0.04 1.90 1.73 2wdnD1 ARG 244 HB3 -0.00 0.44 0.30 -0.04 1.80 2.49 2wdnD1 ARG 244 HG2 0.02 0.09 -0.20 -0.04 1.67 1.54 2wdnD1 ARG 244 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 2wdnD1 ARG 244 HD2 0.01 0.06 -0.02 -0.04 3.22 3.24 2wdnD1 ARG 244 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2wdnD1 PRO 245 HA 0.01 0.03 0.40 -0.51 4.44 4.37 2wdnD1 PRO 245 HB2 0.05 0.05 0.03 -0.04 2.28 2.36 2wdnD1 PRO 245 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2wdnD1 PRO 245 HG2 0.07 0.03 0.06 -0.04 2.03 2.15 2wdnD1 PRO 245 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 2wdnD1 PRO 245 HD2 0.05 0.13 0.31 -0.04 3.68 4.13 2wdnD1 PRO 245 HD3 0.03 0.13 -0.57 -0.04 3.65 3.20 2wdnD1 PRO 246 HA 0.20 -0.03 0.38 -0.51 4.44 4.49 2wdnD1 PRO 246 HB2 0.10 -0.09 0.07 -0.04 2.28 2.32 2wdnD1 PRO 246 HB3 0.12 0.09 0.03 -0.04 2.02 2.22 2wdnD1 PRO 246 HG2 0.03 0.07 0.07 -0.04 2.03 2.17 2wdnD1 PRO 246 HG3 -0.00 0.05 0.12 -0.04 2.03 2.15 2wdnD1 PRO 246 HD2 0.04 0.13 0.12 -0.04 3.68 3.93 2wdnD1 PRO 246 HD3 -0.01 0.10 0.23 -0.04 3.65 3.93 2wdnD1 ALA 247 H 0.69 0.11 0.14 -0.55 8.40 8.79 2wdnD1 ALA 247 HA 0.07 0.20 0.78 -0.75 4.34 4.64 2wdnD1 ALA 247 HB3 -0.00 0.01 -0.13 -0.04 1.41 1.24 2wdnD1 SER 248 H -0.42 0.16 0.21 -0.55 8.46 7.86 2wdnD1 SER 248 HA -0.34 0.24 0.89 -0.75 4.49 4.52 2wdnD1 SER 248 HB2 -0.62 0.08 0.19 -0.04 3.95 3.55 2wdnD1 SER 248 HB3 -1.54 0.16 0.07 -0.04 3.93 2.58 2wdnD1 PRO 249 HA -1.25 0.08 0.50 -0.51 4.44 3.27 2wdnD1 PRO 249 HB2 -1.12 0.10 0.10 -0.04 2.28 1.32 2wdnD1 PRO 249 HB3 -0.42 0.03 0.17 -0.04 2.02 1.76 2wdnD1 PRO 249 HG2 -3.19 0.03 0.07 -0.04 2.03 -1.10 2wdnD1 PRO 249 HG3 -0.85 0.06 0.09 -0.04 2.03 1.29 2wdnD1 PRO 249 HD2 -0.41 0.10 0.26 -0.04 3.68 3.59 2wdnD1 PRO 249 HD3 -0.15 0.13 0.21 -0.04 3.65 3.80 2wdnD1 TRP 250 H -0.57 -0.07 -0.53 -0.55 7.97 6.26 2wdnD1 TRP 250 HA -0.17 0.23 0.75 -0.75 4.62 4.68 2wdnD1 TRP 250 HB2 -0.44 -0.07 -0.01 -0.04 3.23 2.67 2wdnD1 TRP 250 HB3 0.04 0.04 0.07 -0.04 3.23 3.33 2wdnD1 TRP 250 HD1 -0.00 0.03 0.00 -0.04 7.22 7.21 2wdnD1 TRP 250 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 2wdnD1 TRP 250 HE3 -0.66 -0.05 0.02 -0.04 7.59 6.86 2wdnD1 TRP 250 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 2wdnD1 TRP 250 HZ3 -0.02 0.02 0.04 -0.04 7.13 7.12 2wdnD1 TRP 250 HH2 0.04 -0.00 0.00 -0.04 7.19 7.19 2wdnD1 GLY 251 H -0.46 0.37 -0.18 -0.55 8.43 7.61 2wdnD1 GLY 251 HA2 -0.17 0.05 0.28 -0.51 4.01 3.66 2wdnD1 GLY 251 HA3 -0.05 0.19 0.63 -0.51 4.01 4.27 2wdnD1 TRP 252 H -0.57 -0.03 0.07 -0.55 7.97 6.90 2wdnD1 TRP 252 HA 0.06 0.26 1.06 -0.75 4.62 5.24 2wdnD1 TRP 252 HB2 0.06 0.12 0.02 -0.04 3.23 3.39 2wdnD1 TRP 252 HB3 0.06 0.06 0.01 -0.04 3.23 3.32 2wdnD1 TRP 252 HD1 0.10 0.09 -0.15 -0.04 7.22 7.22 2wdnD1 TRP 252 HE1 -0.10 0.03 -0.03 -0.04 10.20 10.06 2wdnD1 TRP 252 HE3 0.09 0.37 -0.34 -0.04 7.59 7.67 2wdnD1 TRP 252 HZ2 -0.08 0.02 -0.00 -0.04 7.44 7.34 2wdnD1 TRP 252 HZ3 0.11 0.02 -0.03 -0.04 7.13 7.19 2wdnD1 TRP 252 HH2 0.14 0.02 -0.00 -0.04 7.19 7.31 2wdnD1 GLN 253 H 0.26 0.13 0.14 -0.55 8.47 8.45 2wdnD1 GLN 253 HA 0.17 0.32 0.56 -0.75 4.36 4.66 2wdnD1 GLN 253 HB2 0.16 -0.05 0.07 -0.04 2.15 2.29 2wdnD1 GLN 253 HB3 0.13 -0.02 0.07 -0.04 2.02 2.16 2wdnD1 GLN 253 HG2 0.13 0.04 0.12 -0.04 2.40 2.65 2wdnD1 GLN 253 HG3 0.12 -0.01 0.10 -0.04 2.39 2.56 2wdnD1 GLN 253 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 2wdnD1 GLN 253 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 2wdnD1 THR 254 H 0.18 0.63 0.15 -0.55 8.28 8.69 2wdnD1 THR 254 HA 0.39 0.30 1.06 -0.75 4.39 5.38 2wdnD1 THR 254 HB 0.24 0.04 -0.21 -0.04 4.32 4.35 2wdnD1 THR 254 HG23 0.14 0.02 -0.42 -0.04 1.22 0.91 2wdnD1 LYS 255 H 0.14 0.15 -0.14 -0.55 8.42 8.01 2wdnD1 LYS 255 HA 0.09 0.24 0.98 -0.75 4.32 4.87 2wdnD1 LYS 255 HB2 0.07 -0.02 0.18 -0.04 1.87 2.06 2wdnD1 LYS 255 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 2wdnD1 LYS 255 HG2 0.10 -0.09 -0.32 -0.04 1.46 1.10 2wdnD1 LYS 255 HG3 0.06 -0.02 0.00 -0.04 1.46 1.46 2wdnD1 LYS 255 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 2wdnD1 LYS 255 HD3 0.07 0.17 0.05 -0.04 1.68 1.93 2wdnD1 LYS 255 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 2wdnD1 LYS 255 HE3 0.04 -0.04 0.00 -0.04 2.99 2.95 2wdnD1 GLY 256 H 0.07 0.24 -0.12 -0.55 8.43 8.07 2wdnD1 GLY 256 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 2wdnD1 GLY 256 HA3 0.04 0.19 0.62 -0.51 4.01 4.34 2wdnD1 LEU 257 H 0.07 0.05 -0.50 -0.55 8.37 7.44 2wdnD1 LEU 257 HA 0.03 0.01 0.35 -0.75 4.35 3.99 2wdnD1 LEU 257 HB2 0.09 -0.07 -0.02 -0.04 1.64 1.60 2wdnD1 LEU 257 HB3 0.07 0.09 0.02 -0.04 1.64 1.78 2wdnD1 LEU 257 HG 0.04 -0.03 -0.01 -0.04 1.64 1.60 2wdnD1 LEU 257 HD13 0.09 -0.02 0.00 -0.04 0.93 0.96 2wdnD1 LEU 257 HD23 -0.03 -0.02 -0.32 -0.04 0.89 0.49 2wdnD1 LYS 258 H -0.00 0.10 0.25 -0.55 8.42 8.22 2wdnD1 LYS 258 HA -0.03 -0.02 0.36 -0.75 4.32 3.88 2wdnD1 LYS 258 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.94 2wdnD1 LYS 258 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.70 2wdnD1 LYS 258 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2wdnD1 LYS 258 HG3 -0.00 0.16 0.12 -0.04 1.46 1.70 2wdnD1 LYS 258 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 2wdnD1 LYS 258 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2wdnD1 LYS 258 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2wdnD1 LYS 258 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 2wdnD1 THR 259 H -0.07 0.03 0.18 -0.55 8.28 7.87 2wdnD1 THR 259 HA -0.12 0.29 1.02 -0.75 4.39 4.82 2wdnD1 THR 259 HB -0.20 0.10 0.01 -0.04 4.32 4.19 2wdnD1 THR 259 HG23 -0.12 -0.02 -0.07 -0.04 1.22 0.97 2wdnD1 ARG 260 H -0.06 0.01 0.07 -0.55 8.46 7.92 2wdnD1 ARG 260 HA -0.07 0.01 0.39 -0.75 4.34 3.92 2wdnD1 ARG 260 HB2 -0.04 0.01 0.09 -0.04 1.90 1.91 2wdnD1 ARG 260 HB3 -0.04 -0.03 0.12 -0.04 1.80 1.80 2wdnD1 ARG 260 HG2 -0.03 -0.00 -0.03 -0.04 1.67 1.56 2wdnD1 ARG 260 HG3 -0.04 -0.04 -0.20 -0.04 1.67 1.35 2wdnD1 ARG 260 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.02 2wdnD1 ARG 260 HD3 -0.04 0.35 -0.22 -0.04 3.22 3.27 2wdnD1 LYS 261 H -0.06 0.07 0.16 -0.55 8.42 8.04 2wdnD1 LYS 261 HA -0.05 0.06 0.45 -0.75 4.32 4.02 2wdnD1 LYS 261 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 2wdnD1 LYS 261 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.80 2wdnD1 LYS 261 HG2 -0.04 -0.11 -0.31 -0.04 1.46 0.96 2wdnD1 LYS 261 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.33 2wdnD1 LYS 261 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 2wdnD1 LYS 261 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 2wdnD1 LYS 261 HE2 -0.03 -0.05 -0.14 -0.04 2.99 2.72 2wdnD1 LYS 261 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 2wdnD1 ARG 262 H -0.04 0.12 0.18 -0.55 8.46 8.17 2wdnD1 ARG 262 HA -0.03 0.16 0.46 -0.75 4.34 4.18 2wdnD1 ARG 262 HB2 -0.03 0.07 0.14 -0.04 1.90 2.05 2wdnD1 ARG 262 HB3 -0.03 -0.10 0.16 -0.04 1.80 1.80 2wdnD1 ARG 262 HG2 -0.03 0.00 -0.13 -0.04 1.67 1.47 2wdnD1 ARG 262 HG3 -0.03 0.03 0.03 -0.04 1.67 1.67 2wdnD1 ARG 262 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2wdnD1 ARG 262 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 2wdnD1 ARG 263 H -0.03 0.07 0.01 -0.55 8.46 7.95 2wdnD1 ARG 263 HA -0.04 0.13 0.33 -0.75 4.34 4.00 2wdnD1 ARG 263 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 2wdnD1 ARG 263 HB3 -0.03 0.03 0.14 -0.04 1.80 1.90 2wdnD1 ARG 263 HG2 -0.03 0.04 0.03 -0.04 1.67 1.67 2wdnD1 ARG 263 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 2wdnD1 ARG 263 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2wdnD1 ARG 263 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 2wdnD1 LYS 264 H -0.04 0.24 -1.12 -0.55 8.42 6.95 2wdnD1 LYS 264 HA -0.04 0.08 0.40 -0.75 4.32 4.01 2wdnD1 LYS 264 HB2 -0.04 -0.01 0.00 -0.04 1.87 1.78 2wdnD1 LYS 264 HB3 -0.04 0.08 0.06 -0.04 1.79 1.85 2wdnD1 LYS 264 HG2 -0.03 -0.25 -0.06 -0.04 1.46 1.08 2wdnD1 LYS 264 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 2wdnD1 LYS 264 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 2wdnD1 LYS 264 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 2wdnD1 LYS 264 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2wdnD1 LYS 264 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2wdnD1 PRO 265 HA -0.10 0.08 0.37 -0.51 4.44 4.28 2wdnD1 PRO 265 HB2 -0.06 0.03 0.07 -0.04 2.28 2.27 2wdnD1 PRO 265 HB3 -0.05 0.03 0.14 -0.04 2.02 2.09 2wdnD1 PRO 265 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.96 2wdnD1 PRO 265 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 2wdnD1 PRO 265 HD2 -0.03 0.01 0.23 -0.04 3.68 3.85 2wdnD1 PRO 265 HD3 -0.04 0.22 0.26 -0.04 3.65 4.05 2wdnD1 SER 266 H -0.06 -0.03 -0.77 -0.55 8.46 7.06 2wdnD1 SER 266 HA -0.06 0.15 0.54 -0.75 4.49 4.37 2wdnD1 SER 266 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 2wdnD1 SER 266 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.81 2wdnD1 SER 267 H -0.12 0.37 -0.41 -0.55 8.46 7.75 2wdnD1 SER 267 HA -0.06 0.07 0.58 -0.75 4.49 4.32 2wdnD1 SER 267 HB2 -0.10 0.05 0.09 -0.04 3.95 3.95 2wdnD1 SER 267 HB3 -0.07 -0.13 0.22 -0.04 3.93 3.91 2wdnD1 ARG 268 H -0.09 0.16 0.12 -0.55 8.46 8.09 2wdnD1 ARG 268 HA -0.08 0.01 0.40 -0.75 4.34 3.91 2wdnD1 ARG 268 HB2 -0.62 0.33 -0.15 -0.04 1.90 1.43 2wdnD1 ARG 268 HB3 -0.25 -0.05 0.09 -0.04 1.80 1.55 2wdnD1 ARG 268 HG2 -0.11 -0.03 0.01 -0.04 1.67 1.50 2wdnD1 ARG 268 HG3 -0.18 -0.05 -0.26 -0.04 1.67 1.14 2wdnD1 ARG 268 HD2 -0.11 -0.04 -0.04 -0.04 3.22 2.99 2wdnD1 ARG 268 HD3 -0.22 0.09 -0.06 -0.04 3.22 2.98 2wdnD1 PHE 269 H -0.08 0.24 -1.34 -0.55 8.34 6.60 2wdnD1 PHE 269 HA -0.09 0.14 0.91 -0.75 4.62 4.83 2wdnD1 PHE 269 HB2 -0.10 0.16 0.07 -0.04 3.15 3.24 2wdnD1 PHE 269 HB3 -0.19 0.01 0.26 -0.04 3.06 3.09 2wdnD1 PHE 269 HD2 -0.09 0.08 -0.01 -0.04 7.28 7.22 2wdnD1 PHE 269 HE2 0.08 -0.06 -0.02 -0.04 7.38 7.33 2wdnD1 PHE 269 HZ 0.14 -0.08 -0.02 -0.04 7.32 7.32 2wdnD1 ILE 270 H 0.03 -0.05 -0.11 -0.55 8.25 7.56 2wdnD1 ILE 270 HA 0.02 0.33 1.07 -0.75 4.18 4.85 2wdnD1 ILE 270 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 2wdnD1 ILE 270 HG12 -0.01 0.05 0.02 -0.04 1.49 1.50 2wdnD1 ILE 270 HG13 -0.01 -0.05 0.13 -0.04 1.21 1.23 2wdnD1 ILE 270 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 2wdnD1 ILE 270 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 2wdnD1 ILE 271 H 0.00 0.13 0.06 -0.55 8.25 7.90 2wdnD1 ILE 271 HA 0.00 0.00 0.42 -0.75 4.18 3.85 2wdnD1 ILE 271 HB 0.01 -0.04 0.20 -0.04 1.89 2.01 2wdnD1 ILE 271 HG12 0.02 0.14 -1.07 -0.04 1.49 0.54 2wdnD1 ILE 271 HG13 0.01 0.44 -0.16 -0.04 1.21 1.46 2wdnD1 ILE 271 HG23 0.01 0.03 0.11 -0.04 0.93 1.03 2wdnD1 ILE 271 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 2wdnD1 ALA 272 H -0.00 0.26 0.04 -0.55 8.40 8.16 2wdnD1 ALA 272 HA 0.00 -0.01 0.16 -0.75 4.34 3.74 2wdnD1 ALA 272 HB3 0.00 -0.00 0.26 -0.04 1.41 1.63