============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 2 1.000 17.788 22.124 -2.927 -99.200 -91.000 HIS 6 0.900 15.275 11.413 7.432 -99.200 -91.000 PHE 7 1.000 21.632 10.355 11.851 -99.200 -91.000 HIS 12 0.900 22.543 7.679 24.755 -99.200 -91.000 HIS 21 0.900 16.606 36.729 23.461 -99.200 -91.000 TRP 24 1.040 8.198 42.283 22.702 -99.200 -91.000 TRP6 24 1.020 5.954 41.661 22.313 -99.200 -91.000 PHE 42 1.000 18.212 21.811 19.805 -99.200 -91.000 PHE 48 1.000 14.275 23.705 8.621 -99.200 -91.000 TRP 49 1.040 15.692 32.184 10.008 -99.200 -91.000 TRP6 49 1.020 15.470 33.517 11.948 -99.200 -91.000 TYR 50 0.840 8.553 27.467 9.445 -99.200 -91.000 PHE 53 1.000 2.522 39.357 6.003 -99.200 -91.000 TYR 72 0.840 17.050 33.077 0.865 -99.200 -91.000 PHE 81 1.000 13.515 37.586 3.479 -99.200 -91.000 HIS 85 0.900 23.073 27.177 10.552 -99.200 -91.000 HIS 99 0.900 10.896 49.797 2.129 -99.200 -91.000 PHE 105 1.000 5.216 35.250 16.002 -99.200 -91.000 TYR 106 0.840 9.591 38.475 9.943 -99.200 -91.000 PHE 122 1.000 12.848 19.926 20.059 -99.200 -91.000 PHE 123 1.000 8.246 25.591 14.855 -99.200 -91.000 PHE 139 1.000 2.637 59.548 20.492 -99.200 -91.000 PHE 146 1.000 -10.787 54.076 34.348 -99.200 -91.000 HIS 155 0.900 -28.128 42.783 40.513 -99.200 -91.000 PHE 168 1.000 -1.099 50.001 23.560 -99.200 -91.000 TYR 169 0.840 2.757 52.532 15.534 -99.200 -91.000 HIS 172 0.900 6.015 45.621 19.105 -99.200 -91.000 TRP 177 1.040 -5.440 42.934 36.145 -99.200 -91.000 TRP6 177 1.020 -6.376 44.917 37.016 -99.200 -91.000 TRP 178 1.040 2.259 42.804 38.907 -99.200 -91.000 TRP6 178 1.020 4.224 41.698 39.620 -99.200 -91.000 HIS 185 0.900 -0.618 34.829 35.922 -99.200 -91.000 TYR 206 0.840 -2.277 49.196 17.409 -99.200 -91.000 PHE 218 1.000 -8.462 40.169 48.193 -99.200 -91.000 TRP 219 1.040 -13.686 47.445 46.325 -99.200 -91.000 TRP6 219 1.020 -11.896 48.663 45.376 -99.200 -91.000 HIS 225 0.900 -0.513 48.598 45.968 -99.200 -91.000 PHE 226 1.000 -7.381 44.938 45.016 -99.200 -91.000 PHE 232 1.000 5.880 51.370 24.328 -99.200 -91.000 TYR 233 0.840 8.676 44.218 25.824 -99.200 -91.000 TRP 241 1.040 12.709 61.538 21.276 -99.200 -91.000 TRP6 241 1.020 10.834 60.612 20.175 -99.200 -91.000 TRP 258 1.040 -3.670 52.087 47.678 -99.200 -91.000 TRP6 258 1.020 -2.313 50.883 49.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbjH1 ASP 1 HA -0.09 -0.03 0.15 -0.75 4.63 3.90 2wbjH1 ASP 1 HB2 -0.09 0.01 0.06 -0.04 2.71 2.64 2wbjH1 ASP 1 HB3 -0.06 -0.14 0.12 -0.04 2.70 2.58 2wbjH1 PHE 2 H 0.06 -0.01 0.04 -0.55 8.34 7.88 2wbjH1 PHE 2 HA 0.00 0.23 0.80 -0.75 4.62 4.90 2wbjH1 PHE 2 HB2 0.01 -0.06 0.14 -0.04 3.15 3.19 2wbjH1 PHE 2 HB3 0.01 -0.01 0.01 -0.04 3.06 3.03 2wbjH1 PHE 2 HD2 0.01 0.11 -0.12 -0.04 7.28 7.25 2wbjH1 PHE 2 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 2wbjH1 PHE 2 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 2wbjH1 ALA 3 H 0.16 -0.00 0.10 -0.55 8.40 8.11 2wbjH1 ALA 3 HA 0.04 -0.00 0.30 -0.75 4.34 3.92 2wbjH1 ALA 3 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 2wbjH1 ARG 4 H -0.04 0.08 0.14 -0.55 8.46 8.09 2wbjH1 ARG 4 HA -0.00 0.21 0.85 -0.75 4.34 4.64 2wbjH1 ARG 4 HB2 -0.20 -0.08 -0.06 -0.04 1.90 1.51 2wbjH1 ARG 4 HB3 -0.05 0.07 -0.06 -0.04 1.80 1.72 2wbjH1 ARG 4 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 2wbjH1 ARG 4 HG3 -0.04 -0.07 -0.04 -0.04 1.67 1.48 2wbjH1 ARG 4 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.09 2wbjH1 ARG 4 HD3 0.03 0.11 -0.11 -0.04 3.22 3.21 2wbjH1 VAL 5 H 0.00 0.19 0.09 -0.55 8.24 7.97 2wbjH1 VAL 5 HA 0.01 0.03 0.70 -0.75 4.13 4.12 2wbjH1 VAL 5 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 2wbjH1 VAL 5 HG13 0.07 0.02 -0.10 -0.04 0.97 0.92 2wbjH1 VAL 5 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 2wbjH1 HIS 6 H 0.07 0.12 0.12 -0.55 8.41 8.17 2wbjH1 HIS 6 HA 0.05 0.11 0.63 -0.75 4.63 4.67 2wbjH1 HIS 6 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 2wbjH1 HIS 6 HB3 -0.06 -0.03 -0.08 -0.04 3.20 3.00 2wbjH1 HIS 6 HD2 -0.09 -0.07 -0.19 -0.04 6.97 6.57 2wbjH1 HIS 6 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 2wbjH1 PHE 7 H 0.01 0.15 0.17 -0.55 8.34 8.11 2wbjH1 PHE 7 HA 0.05 0.17 0.75 -0.75 4.62 4.83 2wbjH1 PHE 7 HB2 0.02 0.04 0.06 -0.04 3.15 3.24 2wbjH1 PHE 7 HB3 0.04 0.06 -0.06 -0.04 3.06 3.05 2wbjH1 PHE 7 HD2 0.04 0.15 -0.23 -0.04 7.28 7.20 2wbjH1 PHE 7 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 2wbjH1 PHE 7 HZ 0.03 0.20 -0.02 -0.04 7.32 7.49 2wbjH1 ILE 8 H 0.13 0.16 0.10 -0.55 8.25 8.10 2wbjH1 ILE 8 HA -0.10 0.02 0.77 -0.75 4.18 4.12 2wbjH1 ILE 8 HB 0.05 -0.02 0.13 -0.04 1.89 2.01 2wbjH1 ILE 8 HG12 0.01 -0.04 -0.00 -0.04 1.49 1.42 2wbjH1 ILE 8 HG13 0.00 0.02 0.02 -0.04 1.21 1.21 2wbjH1 ILE 8 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 2wbjH1 ILE 8 HD13 -0.06 0.00 0.01 -0.04 0.88 0.80 2wbjH1 SER 9 H -0.13 0.13 0.18 -0.55 8.46 8.09 2wbjH1 SER 9 HA 0.27 0.04 0.48 -0.75 4.49 4.52 2wbjH1 SER 9 HB2 0.03 -0.00 -0.06 -0.04 3.95 3.88 2wbjH1 SER 9 HB3 0.01 0.39 0.10 -0.04 3.93 4.39 2wbjH1 ALA 10 H 0.12 0.11 0.17 -0.55 8.40 8.26 2wbjH1 ALA 10 HA 0.02 -0.00 0.46 -0.75 4.34 4.06 2wbjH1 ALA 10 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2wbjH1 LEU 11 H -0.01 0.07 0.18 -0.55 8.37 8.07 2wbjH1 LEU 11 HA 0.02 0.10 0.60 -0.75 4.35 4.32 2wbjH1 LEU 11 HB2 0.00 -0.06 0.08 -0.04 1.64 1.61 2wbjH1 LEU 11 HB3 0.02 0.12 -0.04 -0.04 1.64 1.70 2wbjH1 LEU 11 HG 0.01 0.08 0.03 -0.04 1.64 1.71 2wbjH1 LEU 11 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2wbjH1 LEU 11 HD23 0.02 0.00 0.03 -0.04 0.89 0.91 2wbjH1 HIS 12 H 0.16 0.13 0.16 -0.55 8.41 8.32 2wbjH1 HIS 12 HA 0.01 0.10 0.80 -0.75 4.63 4.79 2wbjH1 HIS 12 HB2 0.01 0.02 0.17 -0.04 3.26 3.42 2wbjH1 HIS 12 HB3 0.01 -0.12 0.07 -0.04 3.20 3.11 2wbjH1 HIS 12 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 2wbjH1 HIS 12 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 2wbjH1 GLY 13 H 0.06 0.11 0.08 -0.55 8.43 8.13 2wbjH1 GLY 13 HA2 0.03 0.11 0.44 -0.51 4.01 4.08 2wbjH1 GLY 13 HA3 0.03 0.05 0.27 -0.51 4.01 3.85 2wbjH1 SER 14 H 0.02 0.13 0.09 -0.55 8.46 8.16 2wbjH1 SER 14 HA 0.02 0.04 0.37 -0.75 4.49 4.16 2wbjH1 SER 14 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 2wbjH1 SER 14 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 2wbjH1 GLY 15 H 0.01 0.11 0.23 -0.55 8.43 8.23 2wbjH1 GLY 15 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2wbjH1 GLY 15 HA3 0.01 0.15 0.81 -0.51 4.01 4.46 2wbjH1 GLY 16 H 0.03 0.15 0.05 -0.55 8.43 8.10 2wbjH1 GLY 16 HA2 0.03 0.22 0.62 -0.51 4.01 4.37 2wbjH1 GLY 16 HA3 0.09 0.01 0.04 -0.51 4.01 3.64 2wbjH1 VAL 25 HA -0.01 -0.01 0.21 -0.75 4.13 3.57 2wbjH1 VAL 25 HB 0.00 -0.08 -0.02 -0.04 2.12 1.98 2wbjH1 VAL 25 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 2wbjH1 VAL 25 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.91 2wbjH1 VAL 26 H 0.08 0.22 0.07 -0.55 8.24 8.05 2wbjH1 VAL 26 HA -0.05 0.25 1.09 -0.75 4.13 4.67 2wbjH1 VAL 26 HB -0.05 0.03 -0.06 -0.04 2.12 2.01 2wbjH1 VAL 26 HG13 0.24 0.02 -0.25 -0.04 0.97 0.94 2wbjH1 VAL 26 HG23 -0.05 -0.00 -0.37 -0.04 0.95 0.49 2wbjH1 SER 27 H -0.04 0.62 0.31 -0.55 8.46 8.80 2wbjH1 SER 27 HA -0.02 0.18 1.05 -0.75 4.49 4.94 2wbjH1 SER 27 HB2 0.13 0.02 0.01 -0.04 3.95 4.07 2wbjH1 SER 27 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 2wbjH1 GLN 28 H -0.14 0.23 0.21 -0.55 8.47 8.23 2wbjH1 GLN 28 HA -0.02 0.36 1.10 -0.75 4.36 5.04 2wbjH1 GLN 28 HB2 -0.11 -0.13 -0.01 -0.04 2.15 1.86 2wbjH1 GLN 28 HB3 -0.16 0.07 0.08 -0.04 2.02 1.97 2wbjH1 GLN 28 HG2 -0.02 0.14 -0.29 -0.04 2.40 2.20 2wbjH1 GLN 28 HG3 0.01 0.06 -0.06 -0.04 2.39 2.35 2wbjH1 GLN 28 HE21 0.00 0.07 -0.40 -0.04 6.97 6.60 2wbjH1 GLN 28 HE22 0.11 0.08 -0.25 -0.04 7.69 7.60 2wbjH1 HIS 29 H 0.08 0.57 0.26 -0.55 8.41 8.77 2wbjH1 HIS 29 HA -0.04 0.05 0.75 -0.75 4.63 4.64 2wbjH1 HIS 29 HB2 -0.01 -0.01 -0.01 -0.04 3.26 3.19 2wbjH1 HIS 29 HB3 -0.00 0.01 -0.02 -0.04 3.20 3.14 2wbjH1 HIS 29 HD2 -0.00 -0.07 0.07 -0.04 6.97 6.93 2wbjH1 HIS 29 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 2wbjH1 PRO 30 HA 0.10 0.02 0.42 -0.51 4.44 4.47 2wbjH1 PRO 30 HB2 0.03 0.14 0.00 -0.04 2.28 2.41 2wbjH1 PRO 30 HB3 0.07 0.00 0.12 -0.04 2.02 2.17 2wbjH1 PRO 30 HG2 0.00 0.02 -0.09 -0.04 2.03 1.92 2wbjH1 PRO 30 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 2wbjH1 PRO 30 HD2 -0.01 0.02 0.13 -0.04 3.68 3.77 2wbjH1 PRO 30 HD3 0.02 0.24 0.66 -0.04 3.65 4.53 2wbjH1 SER 31 H -0.10 0.07 0.19 -0.55 8.46 8.07 2wbjH1 SER 31 HA -0.41 0.34 0.69 -0.75 4.49 4.36 2wbjH1 SER 31 HB2 -0.33 -0.08 0.17 -0.04 3.95 3.67 2wbjH1 SER 31 HB3 -1.06 0.03 0.01 -0.04 3.93 2.86 2wbjH1 TRP 32 H -0.04 0.09 0.07 -0.55 7.97 7.55 2wbjH1 TRP 32 HA -0.29 0.22 0.88 -0.75 4.62 4.68 2wbjH1 TRP 32 HB2 -0.31 -0.03 -0.04 -0.04 3.23 2.81 2wbjH1 TRP 32 HB3 -0.85 0.12 0.07 -0.04 3.23 2.54 2wbjH1 TRP 32 HD1 -0.96 -0.07 -0.02 -0.04 7.22 6.12 2wbjH1 TRP 32 HE1 -1.04 -0.02 -0.10 -0.04 10.20 9.00 2wbjH1 TRP 32 HE3 -0.76 0.08 0.03 -0.04 7.59 6.89 2wbjH1 TRP 32 HZ2 -0.08 -0.02 -0.10 -0.04 7.44 7.19 2wbjH1 TRP 32 HZ3 0.02 0.06 0.04 -0.04 7.13 7.21 2wbjH1 TRP 32 HH2 -0.00 0.05 0.01 -0.04 7.19 7.20 2wbjH1 VAL 33 H 0.09 0.50 0.14 -0.55 8.24 8.42 2wbjH1 VAL 33 HA 0.10 0.16 0.83 -0.75 4.13 4.47 2wbjH1 VAL 33 HB 0.08 -0.09 -0.06 -0.04 2.12 2.01 2wbjH1 VAL 33 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 2wbjH1 VAL 33 HG23 0.00 0.01 -0.36 -0.04 0.95 0.56 2wbjH1 ILE 34 H 0.11 0.23 0.08 -0.55 8.25 8.12 2wbjH1 ILE 34 HA 0.15 0.44 0.63 -0.75 4.18 4.64 2wbjH1 ILE 34 HB 0.11 -0.08 0.05 -0.04 1.89 1.94 2wbjH1 ILE 34 HG12 0.08 0.04 0.02 -0.04 1.49 1.59 2wbjH1 ILE 34 HG13 0.25 0.07 -0.40 -0.04 1.21 1.09 2wbjH1 ILE 34 HG23 0.13 0.01 -0.01 -0.04 0.93 1.02 2wbjH1 ILE 34 HD13 0.07 0.00 -0.19 -0.04 0.88 0.72 2wbjH1 SER 35 H 0.11 0.36 0.13 -0.55 8.46 8.51 2wbjH1 SER 35 HA 0.07 0.13 0.88 -0.75 4.49 4.81 2wbjH1 SER 35 HB2 0.05 -0.08 -0.21 -0.04 3.95 3.68 2wbjH1 SER 35 HB3 0.04 0.03 -0.22 -0.04 3.93 3.74 2wbjH1 LYS 36 H 0.06 0.11 0.12 -0.55 8.42 8.16 2wbjH1 LYS 36 HA 0.07 0.22 0.72 -0.75 4.32 4.57 2wbjH1 LYS 36 HB2 0.06 -0.09 0.11 -0.04 1.87 1.90 2wbjH1 LYS 36 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 2wbjH1 LYS 36 HG2 0.02 0.23 -0.10 -0.04 1.46 1.57 2wbjH1 LYS 36 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.38 2wbjH1 LYS 36 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2wbjH1 LYS 36 HD3 0.01 0.08 0.01 -0.04 1.68 1.74 2wbjH1 LYS 36 HE2 0.04 -0.13 0.07 -0.04 2.99 2.92 2wbjH1 LYS 36 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2wbjH1 SER 37 H 0.03 0.40 0.15 -0.55 8.46 8.50 2wbjH1 SER 37 HA -0.08 0.20 0.46 -0.75 4.49 4.31 2wbjH1 SER 37 HB2 -0.10 -0.00 0.07 -0.04 3.95 3.88 2wbjH1 SER 37 HB3 0.02 -0.10 -0.05 -0.04 3.93 3.76 2wbjH1 GLY 38 H -0.24 0.69 0.40 -0.55 8.43 8.73 2wbjH1 GLY 38 HA2 -0.17 -0.11 0.38 -0.51 4.01 3.60 2wbjH1 GLY 38 HA3 -0.07 0.06 0.84 -0.51 4.01 4.33 2wbjH1 THR 39 H -0.05 0.42 0.12 -0.55 8.28 8.22 2wbjH1 THR 39 HA -0.02 0.08 0.89 -0.75 4.39 4.59 2wbjH1 THR 39 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2wbjH1 THR 39 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2wbjH1 SER 40 H -0.01 0.00 0.17 -0.55 8.46 8.08 2wbjH1 SER 40 HA -0.02 0.31 0.50 -0.75 4.49 4.52 2wbjH1 SER 40 HB2 -0.02 -0.04 -0.05 -0.04 3.95 3.79 2wbjH1 SER 40 HB3 -0.02 0.11 0.13 -0.04 3.93 4.11 2wbjH1 VAL 41 H -0.04 0.52 0.18 -0.55 8.24 8.35 2wbjH1 VAL 41 HA -0.03 0.16 0.85 -0.75 4.13 4.35 2wbjH1 VAL 41 HB -0.08 -0.09 0.03 -0.04 2.12 1.93 2wbjH1 VAL 41 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 2wbjH1 VAL 41 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.66 2wbjH1 LYS 42 H -0.04 0.23 0.10 -0.55 8.42 8.15 2wbjH1 LYS 42 HA -0.11 0.19 1.05 -0.75 4.32 4.69 2wbjH1 LYS 42 HB2 -0.04 -0.01 -0.13 -0.04 1.87 1.64 2wbjH1 LYS 42 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 2wbjH1 LYS 42 HG2 -0.02 0.00 -0.33 -0.04 1.46 1.07 2wbjH1 LYS 42 HG3 -0.06 0.03 -0.20 -0.04 1.46 1.19 2wbjH1 LYS 42 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.54 2wbjH1 LYS 42 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.50 2wbjH1 LYS 42 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2wbjH1 LYS 42 HE3 -0.03 -0.01 -0.15 -0.04 2.99 2.76 2wbjH1 ILE 43 H -0.20 0.85 0.35 -0.55 8.25 8.70 2wbjH1 ILE 43 HA -0.01 0.28 1.03 -0.75 4.18 4.73 2wbjH1 ILE 43 HB -0.29 -0.08 0.07 -0.04 1.89 1.55 2wbjH1 ILE 43 HG12 -0.08 0.11 -0.21 -0.04 1.49 1.27 2wbjH1 ILE 43 HG13 -0.18 -0.12 -0.47 -0.04 1.21 0.40 2wbjH1 ILE 43 HG23 0.23 0.01 -0.27 -0.04 0.93 0.86 2wbjH1 ILE 43 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 2wbjH1 GLU 44 H 0.09 0.75 0.32 -0.55 8.60 9.22 2wbjH1 GLU 44 HA 0.14 0.11 0.89 -0.75 4.29 4.68 2wbjH1 GLU 44 HB2 0.08 0.09 0.18 -0.04 2.09 2.40 2wbjH1 GLU 44 HB3 0.06 -0.02 -0.05 -0.04 1.99 1.94 2wbjH1 GLU 44 HG2 0.03 -0.03 -0.14 -0.04 2.34 2.17 2wbjH1 GLU 44 HG3 0.03 0.04 -0.11 -0.04 2.34 2.26 2wbjH1 CYS 45 H 0.17 0.64 0.34 -0.55 8.50 9.09 2wbjH1 CYS 45 HA -0.03 0.28 1.03 -0.75 4.58 5.10 2wbjH1 CYS 45 HB2 -0.39 -0.03 -0.08 -0.04 2.97 2.43 2wbjH1 CYS 45 HB3 -0.16 -0.04 0.15 -0.04 2.97 2.88 2wbjH1 ARG 46 H -0.05 0.68 0.30 -0.55 8.46 8.85 2wbjH1 ARG 46 HA -0.10 0.36 1.17 -0.75 4.34 5.02 2wbjH1 ARG 46 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 2wbjH1 ARG 46 HB3 -0.06 0.11 -0.05 -0.04 1.80 1.76 2wbjH1 ARG 46 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.55 2wbjH1 ARG 46 HG3 -0.00 -0.10 -0.26 -0.04 1.67 1.26 2wbjH1 ARG 46 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.07 2wbjH1 ARG 46 HD3 -0.03 0.05 -0.07 -0.04 3.22 3.12 2wbjH1 SER 47 H -0.20 0.50 0.28 -0.55 8.46 8.50 2wbjH1 SER 47 HA -0.34 0.16 1.02 -0.75 4.49 4.57 2wbjH1 SER 47 HB2 -1.57 -0.06 -0.08 -0.04 3.95 2.21 2wbjH1 SER 47 HB3 -0.55 -0.08 -0.05 -0.04 3.93 3.21 2wbjH1 LEU 48 H -0.25 0.45 0.29 -0.55 8.37 8.32 2wbjH1 LEU 48 HA -0.10 0.14 0.50 -0.75 4.35 4.14 2wbjH1 LEU 48 HB2 -0.04 0.09 0.14 -0.04 1.64 1.78 2wbjH1 LEU 48 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2wbjH1 LEU 48 HG -0.07 -0.05 -0.23 -0.04 1.64 1.25 2wbjH1 LEU 48 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 2wbjH1 LEU 48 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2wbjH1 ASP 49 H -0.02 0.19 0.20 -0.55 8.40 8.22 2wbjH1 ASP 49 HA 0.01 0.24 0.94 -0.75 4.63 5.06 2wbjH1 ASP 49 HB2 0.04 -0.03 0.15 -0.04 2.71 2.83 2wbjH1 ASP 49 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 2wbjH1 PHE 50 H -0.26 0.09 -0.13 -0.55 8.34 7.48 2wbjH1 PHE 50 HA 0.00 0.20 0.75 -0.75 4.62 4.82 2wbjH1 PHE 50 HB2 0.03 -0.14 0.16 -0.04 3.15 3.16 2wbjH1 PHE 50 HB3 -0.02 0.08 -0.13 -0.04 3.06 2.95 2wbjH1 PHE 50 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.06 2wbjH1 PHE 50 HE2 -0.03 0.08 -0.36 -0.04 7.38 7.03 2wbjH1 PHE 50 HZ 0.10 -0.01 -0.16 -0.04 7.32 7.22 2wbjH1 GLN 51 H 0.28 0.10 0.18 -0.55 8.47 8.48 2wbjH1 GLN 51 HA -0.06 0.34 1.01 -0.75 4.36 4.90 2wbjH1 GLN 51 HB2 0.10 -0.12 0.12 -0.04 2.15 2.21 2wbjH1 GLN 51 HB3 0.05 0.08 0.02 -0.04 2.02 2.12 2wbjH1 GLN 51 HG2 0.00 0.15 -0.08 -0.04 2.40 2.43 2wbjH1 GLN 51 HG3 0.04 -0.07 -0.26 -0.04 2.39 2.06 2wbjH1 GLN 51 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2wbjH1 GLN 51 HE22 0.01 0.06 -0.05 -0.04 7.69 7.67 2wbjH1 ALA 52 H -0.01 0.48 0.13 -0.55 8.40 8.45 2wbjH1 ALA 52 HA 0.16 0.28 1.11 -0.75 4.34 5.13 2wbjH1 ALA 52 HB3 0.06 -0.01 -0.13 -0.04 1.41 1.29 2wbjH1 THR 53 H 0.10 0.23 0.19 -0.55 8.28 8.25 2wbjH1 THR 53 HA 0.00 0.09 0.78 -0.75 4.39 4.50 2wbjH1 THR 53 HB 0.03 0.01 0.14 -0.04 4.32 4.46 2wbjH1 THR 53 HG23 0.08 0.01 0.05 -0.04 1.22 1.31 2wbjH1 THR 54 H 0.09 0.14 -0.12 -0.55 8.28 7.84 2wbjH1 THR 54 HA 0.01 0.32 0.96 -0.75 4.39 4.93 2wbjH1 THR 54 HB -0.01 -0.09 -0.02 -0.04 4.32 4.16 2wbjH1 THR 54 HG23 -0.48 0.02 -0.16 -0.04 1.22 0.56 2wbjH1 MET 55 H -0.18 0.50 0.26 -0.55 8.47 8.50 2wbjH1 MET 55 HA -0.29 0.21 1.04 -0.75 4.52 4.72 2wbjH1 MET 55 HB2 -0.28 -0.07 -0.05 -0.04 2.15 1.71 2wbjH1 MET 55 HB3 -0.39 0.05 0.05 -0.04 2.03 1.70 2wbjH1 MET 55 HG2 -0.15 0.04 -0.16 -0.04 2.63 2.32 2wbjH1 MET 55 HG3 -0.29 -0.07 -0.39 -0.04 2.56 1.77 2wbjH1 MET 55 HE3 -0.20 0.02 -0.35 -0.04 2.10 1.53 2wbjH1 PHE 56 H -0.22 0.63 0.37 -0.55 8.34 8.57 2wbjH1 PHE 56 HA -0.13 0.25 1.10 -0.75 4.62 5.08 2wbjH1 PHE 56 HB2 -0.03 -0.06 0.05 -0.04 3.15 3.07 2wbjH1 PHE 56 HB3 -0.23 0.03 -0.03 -0.04 3.06 2.80 2wbjH1 PHE 56 HD2 -0.12 0.03 -0.15 -0.04 7.28 6.99 2wbjH1 PHE 56 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.13 2wbjH1 PHE 56 HZ -0.03 0.02 -0.14 -0.04 7.32 7.13 2wbjH1 TRP 57 H 0.11 0.52 0.32 -0.55 7.97 8.37 2wbjH1 TRP 57 HA 0.05 0.25 1.08 -0.75 4.62 5.24 2wbjH1 TRP 57 HB2 -0.14 -0.10 0.12 -0.04 3.23 3.07 2wbjH1 TRP 57 HB3 -0.07 0.07 -0.06 -0.04 3.23 3.12 2wbjH1 TRP 57 HD1 -0.15 -0.00 -0.27 -0.04 7.22 6.76 2wbjH1 TRP 57 HE1 -0.13 -0.03 -0.35 -0.04 10.20 9.64 2wbjH1 TRP 57 HE3 -0.02 0.05 -0.17 -0.04 7.59 7.41 2wbjH1 TRP 57 HZ2 -0.10 0.18 -0.21 -0.04 7.44 7.27 2wbjH1 TRP 57 HZ3 -0.09 0.03 -0.22 -0.04 7.13 6.81 2wbjH1 TRP 57 HH2 -0.08 0.04 -0.47 -0.04 7.19 6.64 2wbjH1 TYR 58 H 0.35 0.78 0.37 -0.55 8.29 9.25 2wbjH1 TYR 58 HA 0.10 0.20 1.07 -0.75 4.56 5.18 2wbjH1 TYR 58 HB2 0.09 0.06 0.05 -0.04 3.06 3.22 2wbjH1 TYR 58 HB3 0.06 0.03 -0.17 -0.04 2.98 2.86 2wbjH1 TYR 58 HD2 0.09 0.09 -0.36 -0.04 7.15 6.93 2wbjH1 TYR 58 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.65 2wbjH1 ARG 59 H 0.09 0.71 0.33 -0.55 8.46 9.04 2wbjH1 ARG 59 HA -0.30 0.30 1.05 -0.75 4.34 4.64 2wbjH1 ARG 59 HB2 -0.09 -0.08 -0.05 -0.04 1.90 1.63 2wbjH1 ARG 59 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 2wbjH1 ARG 59 HG2 -0.67 0.03 -0.12 -0.04 1.67 0.86 2wbjH1 ARG 59 HG3 -1.24 0.04 -0.03 -0.04 1.67 0.40 2wbjH1 ARG 59 HD2 -0.34 0.08 -0.10 -0.04 3.22 2.82 2wbjH1 ARG 59 HD3 0.06 -0.06 -0.08 -0.04 3.22 3.10 2wbjH1 GLN 60 H -0.31 0.71 0.33 -0.55 8.47 8.65 2wbjH1 GLN 60 HA -0.01 0.14 0.79 -0.75 4.36 4.53 2wbjH1 GLN 60 HB2 0.08 -0.10 -0.29 -0.04 2.15 1.80 2wbjH1 GLN 60 HB3 0.15 -0.02 -0.02 -0.04 2.02 2.09 2wbjH1 GLN 60 HG2 0.05 0.21 -0.26 -0.04 2.40 2.36 2wbjH1 GLN 60 HG3 0.05 -0.05 -0.47 -0.04 2.39 1.88 2wbjH1 GLN 60 HE21 -0.05 -0.06 -0.05 -0.04 6.97 6.77 2wbjH1 GLN 60 HE22 -0.00 -0.10 -0.02 -0.04 7.69 7.52 2wbjH1 PHE 61 H 0.17 0.15 0.07 -0.55 8.34 8.18 2wbjH1 PHE 61 HA 0.04 0.22 0.90 -0.75 4.62 5.03 2wbjH1 PHE 61 HB2 0.03 -0.09 0.09 -0.04 3.15 3.15 2wbjH1 PHE 61 HB3 0.04 0.00 0.06 -0.04 3.06 3.13 2wbjH1 PHE 61 HD2 0.04 0.02 0.04 -0.04 7.28 7.34 2wbjH1 PHE 61 HE2 0.06 0.07 -0.06 -0.04 7.38 7.42 2wbjH1 PHE 61 HZ 0.07 0.03 -0.01 -0.04 7.32 7.37 2wbjH1 PRO 62 HA 0.06 0.09 0.24 -0.51 4.44 4.32 2wbjH1 PRO 62 HB2 0.09 -0.04 0.12 -0.04 2.28 2.41 2wbjH1 PRO 62 HB3 0.08 0.06 0.10 -0.04 2.02 2.23 2wbjH1 PRO 62 HG2 0.15 -0.02 0.11 -0.04 2.03 2.23 2wbjH1 PRO 62 HG3 0.15 0.10 0.11 -0.04 2.03 2.35 2wbjH1 PRO 62 HD2 0.44 0.08 0.25 -0.04 3.68 4.41 2wbjH1 PRO 62 HD3 0.20 0.20 0.23 -0.04 3.65 4.24 2wbjH1 LYS 63 H 0.09 -0.03 -0.05 -0.55 8.42 7.88 2wbjH1 LYS 63 HA 0.03 0.15 0.63 -0.75 4.32 4.38 2wbjH1 LYS 63 HB2 0.04 -0.06 0.12 -0.04 1.87 1.93 2wbjH1 LYS 63 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.74 2wbjH1 LYS 63 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2wbjH1 LYS 63 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 2wbjH1 LYS 63 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2wbjH1 LYS 63 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.57 2wbjH1 LYS 63 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2wbjH1 LYS 63 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2wbjH1 GLN 64 H 0.10 -0.01 -0.06 -0.55 8.47 7.96 2wbjH1 GLN 64 HA 0.04 0.07 0.16 -0.75 4.36 3.88 2wbjH1 GLN 64 HB2 0.09 -0.13 0.21 -0.04 2.15 2.28 2wbjH1 GLN 64 HB3 0.06 -0.02 0.09 -0.04 2.02 2.10 2wbjH1 GLN 64 HG2 0.20 0.08 0.07 -0.04 2.40 2.71 2wbjH1 GLN 64 HG3 0.18 0.01 0.05 -0.04 2.39 2.60 2wbjH1 GLN 64 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 2wbjH1 GLN 64 HE22 0.02 0.01 0.02 -0.04 7.69 7.71 2wbjH1 SER 65 H 0.06 0.01 0.14 -0.55 8.46 8.12 2wbjH1 SER 65 HA 0.02 0.20 0.51 -0.75 4.49 4.46 2wbjH1 SER 65 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2wbjH1 SER 65 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 2wbjH1 LEU 66 H 0.01 0.11 0.12 -0.55 8.37 8.06 2wbjH1 LEU 66 HA 0.08 0.24 0.57 -0.75 4.35 4.48 2wbjH1 LEU 66 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 2wbjH1 LEU 66 HB3 0.09 -0.01 -0.14 -0.04 1.64 1.55 2wbjH1 LEU 66 HG 0.01 0.07 -0.12 -0.04 1.64 1.56 2wbjH1 LEU 66 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 2wbjH1 LEU 66 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.57 2wbjH1 MET 67 H 0.11 0.71 0.40 -0.55 8.47 9.14 2wbjH1 MET 67 HA 0.13 0.06 0.90 -0.75 4.52 4.86 2wbjH1 MET 67 HB2 0.12 0.09 0.20 -0.04 2.15 2.52 2wbjH1 MET 67 HB3 0.10 -0.01 -0.00 -0.04 2.03 2.08 2wbjH1 MET 67 HG2 0.11 -0.03 0.02 -0.04 2.63 2.69 2wbjH1 MET 67 HG3 0.09 -0.00 0.07 -0.04 2.56 2.68 2wbjH1 MET 67 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 2wbjH1 LEU 68 H 0.12 0.16 0.13 -0.55 8.37 8.24 2wbjH1 LEU 68 HA -0.50 0.11 0.68 -0.75 4.35 3.88 2wbjH1 LEU 68 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 2wbjH1 LEU 68 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 2wbjH1 LEU 68 HG -0.26 0.02 -0.06 -0.04 1.64 1.29 2wbjH1 LEU 68 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.63 2wbjH1 LEU 68 HD23 -0.78 -0.04 -0.03 -0.04 0.89 0.00 2wbjH1 MET 69 H -0.13 0.45 0.36 -0.55 8.47 8.61 2wbjH1 MET 69 HA 0.07 0.13 1.05 -0.75 4.52 5.02 2wbjH1 MET 69 HB2 -0.01 0.10 0.06 -0.04 2.15 2.26 2wbjH1 MET 69 HB3 0.03 -0.07 -0.02 -0.04 2.03 1.93 2wbjH1 MET 69 HG2 0.10 0.07 -0.21 -0.04 2.63 2.56 2wbjH1 MET 69 HG3 0.06 0.11 -0.22 -0.04 2.56 2.48 2wbjH1 MET 69 HE3 0.03 0.00 -0.12 -0.04 2.10 1.96 2wbjH1 ALA 70 H 0.00 0.29 0.34 -0.55 8.40 8.49 2wbjH1 ALA 70 HA -0.06 0.20 0.81 -0.75 4.34 4.54 2wbjH1 ALA 70 HB3 -0.17 0.02 -0.08 -0.04 1.41 1.13 2wbjH1 THR 71 H -0.13 0.71 0.26 -0.55 8.28 8.58 2wbjH1 THR 71 HA -0.20 0.20 0.93 -0.75 4.39 4.56 2wbjH1 THR 71 HB -0.11 -0.01 0.16 -0.04 4.32 4.32 2wbjH1 THR 71 HG23 -0.31 0.01 -0.14 -0.04 1.22 0.74 2wbjH1 SER 72 H -0.22 0.84 0.24 -0.55 8.46 8.78 2wbjH1 SER 72 HA -0.04 0.17 0.78 -0.75 4.49 4.65 2wbjH1 SER 72 HB2 0.12 0.03 -0.11 -0.04 3.95 3.95 2wbjH1 SER 72 HB3 0.14 -0.04 -0.15 -0.04 3.93 3.84 2wbjH1 ASN 73 H -0.02 0.27 0.10 -0.55 8.53 8.34 2wbjH1 ASN 73 HA -0.13 0.22 1.00 -0.75 4.76 5.09 2wbjH1 ASN 73 HB2 -0.05 0.07 -0.06 -0.04 2.88 2.79 2wbjH1 ASN 73 HB3 -0.09 0.07 -0.06 -0.04 2.79 2.66 2wbjH1 ASN 73 HD21 -0.05 -0.01 -0.19 -0.04 7.03 6.74 2wbjH1 ASN 73 HD22 -0.05 -0.04 -0.26 -0.04 7.74 7.34 2wbjH1 GLU 74 H -0.48 0.52 0.26 -0.55 8.60 8.36 2wbjH1 GLU 74 HA -0.36 0.34 0.94 -0.75 4.29 4.46 2wbjH1 GLU 74 HB2 -0.48 -0.25 0.07 -0.04 2.09 1.39 2wbjH1 GLU 74 HB3 -0.39 0.10 0.27 -0.04 1.99 1.94 2wbjH1 GLU 74 HG2 -0.10 -0.00 0.04 -0.04 2.34 2.23 2wbjH1 GLU 74 HG3 -0.11 0.05 -0.36 -0.04 2.34 1.87 2wbjH1 GLY 75 H -0.07 -0.03 0.04 -0.55 8.43 7.83 2wbjH1 GLY 75 HA2 -0.09 0.60 0.33 -0.51 4.01 4.34 2wbjH1 GLY 75 HA3 -0.10 0.24 0.74 -0.51 4.01 4.37 2wbjH1 SER 76 H -0.02 0.03 0.13 -0.55 8.46 8.06 2wbjH1 SER 76 HA -0.01 -0.02 0.41 -0.75 4.49 4.11 2wbjH1 SER 76 HB2 -0.03 0.02 0.13 -0.04 3.95 4.04 2wbjH1 SER 76 HB3 -0.06 -0.01 -0.11 -0.04 3.93 3.71 2wbjH1 LYS 77 H 0.01 0.03 0.13 -0.55 8.42 8.03 2wbjH1 LYS 77 HA 0.02 0.11 0.53 -0.75 4.32 4.22 2wbjH1 LYS 77 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2wbjH1 LYS 77 HB3 0.05 0.00 0.12 -0.04 1.79 1.93 2wbjH1 LYS 77 HG2 0.04 0.04 0.09 -0.04 1.46 1.59 2wbjH1 LYS 77 HG3 0.02 -0.07 0.11 -0.04 1.46 1.48 2wbjH1 LYS 77 HD2 0.03 -0.00 0.06 -0.04 1.69 1.73 2wbjH1 LYS 77 HD3 0.04 0.01 0.05 -0.04 1.68 1.73 2wbjH1 LYS 77 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 2wbjH1 LYS 77 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 2wbjH1 ALA 78 H -0.00 0.26 0.30 -0.55 8.40 8.41 2wbjH1 ALA 78 HA 0.01 -0.01 0.52 -0.75 4.34 4.11 2wbjH1 ALA 78 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.33 2wbjH1 THR 79 H -0.35 0.27 0.19 -0.55 8.28 7.84 2wbjH1 THR 79 HA -0.00 -0.00 0.23 -0.75 4.39 3.86 2wbjH1 THR 79 HB -0.07 0.07 0.22 -0.04 4.32 4.50 2wbjH1 THR 79 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.97 2wbjH1 TYR 80 H 0.20 0.13 0.12 -0.55 8.29 8.19 2wbjH1 TYR 80 HA 0.04 0.10 0.55 -0.75 4.56 4.50 2wbjH1 TYR 80 HB2 0.08 0.00 0.10 -0.04 3.06 3.20 2wbjH1 TYR 80 HB3 0.10 -0.01 0.11 -0.04 2.98 3.14 2wbjH1 TYR 80 HD2 0.09 0.00 0.00 -0.04 7.15 7.21 2wbjH1 TYR 80 HE2 0.07 -0.04 -0.01 -0.04 6.85 6.82 2wbjH1 GLU 81 H 0.19 0.45 0.28 -0.55 8.60 8.97 2wbjH1 GLU 81 HA 0.04 0.14 0.19 -0.75 4.29 3.91 2wbjH1 GLU 81 HB2 0.08 0.15 0.06 -0.04 2.09 2.34 2wbjH1 GLU 81 HB3 0.06 -0.12 0.06 -0.04 1.99 1.95 2wbjH1 GLU 81 HG2 0.00 0.03 -0.20 -0.04 2.34 2.13 2wbjH1 GLU 81 HG3 -0.00 -0.02 -0.30 -0.04 2.34 1.97 2wbjH1 GLN 82 H 0.05 0.12 0.11 -0.55 8.47 8.19 2wbjH1 GLN 82 HA 0.06 0.11 0.09 -0.75 4.36 3.88 2wbjH1 GLN 82 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 2wbjH1 GLN 82 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2wbjH1 GLN 82 HG2 0.04 0.04 0.01 -0.04 2.40 2.45 2wbjH1 GLN 82 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 2wbjH1 GLN 82 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 2wbjH1 GLN 82 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2wbjH1 GLY 83 H 0.07 -0.06 -0.39 -0.55 8.43 7.50 2wbjH1 GLY 83 HA2 0.06 0.07 0.68 -0.51 4.01 4.31 2wbjH1 GLY 83 HA3 0.08 -0.08 0.35 -0.51 4.01 3.86 2wbjH1 VAL 84 H 0.08 0.05 -0.09 -0.55 8.24 7.73 2wbjH1 VAL 84 HA 0.10 0.01 0.28 -0.75 4.13 3.77 2wbjH1 VAL 84 HB 0.18 -0.06 0.18 -0.04 2.12 2.38 2wbjH1 VAL 84 HG13 0.26 0.02 -0.01 -0.04 0.97 1.21 2wbjH1 VAL 84 HG23 0.15 0.15 0.12 -0.04 0.95 1.34 2wbjH1 GLU 85 H 0.09 0.20 -0.00 -0.55 8.60 8.34 2wbjH1 GLU 85 HA -0.05 0.10 0.40 -0.75 4.29 3.99 2wbjH1 GLU 85 HB2 -0.14 -0.05 0.02 -0.04 2.09 1.88 2wbjH1 GLU 85 HB3 -0.02 0.20 0.13 -0.04 1.99 2.25 2wbjH1 GLU 85 HG2 0.06 -0.06 -0.03 -0.04 2.34 2.26 2wbjH1 GLU 85 HG3 -0.21 -0.04 -0.04 -0.04 2.34 2.01 2wbjH1 LYS 86 H -0.11 0.18 0.09 -0.55 8.42 8.03 2wbjH1 LYS 86 HA -0.14 0.10 0.32 -0.75 4.32 3.85 2wbjH1 LYS 86 HB2 -0.25 -0.22 -0.30 -0.04 1.87 1.05 2wbjH1 LYS 86 HB3 -0.15 0.02 -0.03 -0.04 1.79 1.59 2wbjH1 LYS 86 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.27 2wbjH1 LYS 86 HG3 -0.12 0.05 -0.12 -0.04 1.46 1.23 2wbjH1 LYS 86 HD2 -0.07 0.05 -0.07 -0.04 1.69 1.56 2wbjH1 LYS 86 HD3 -0.07 0.02 0.00 -0.04 1.68 1.59 2wbjH1 LYS 86 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2wbjH1 LYS 86 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.89 2wbjH1 ASP 87 H -0.23 0.34 0.32 -0.55 8.40 8.28 2wbjH1 ASP 87 HA -0.08 0.17 0.30 -0.75 4.63 4.26 2wbjH1 ASP 87 HB2 -0.12 -0.13 0.09 -0.04 2.71 2.51 2wbjH1 ASP 87 HB3 -0.08 0.07 0.04 -0.04 2.70 2.68 2wbjH1 LYS 88 H -0.39 0.25 0.10 -0.55 8.42 7.82 2wbjH1 LYS 88 HA -0.20 0.13 0.81 -0.75 4.32 4.31 2wbjH1 LYS 88 HB2 -0.25 -0.03 0.11 -0.04 1.87 1.66 2wbjH1 LYS 88 HB3 -0.34 -0.00 0.02 -0.04 1.79 1.43 2wbjH1 LYS 88 HG2 -0.75 0.07 -0.04 -0.04 1.46 0.70 2wbjH1 LYS 88 HG3 -1.98 0.02 -0.26 -0.04 1.46 -0.80 2wbjH1 LYS 88 HD2 -0.29 0.06 -0.11 -0.04 1.69 1.31 2wbjH1 LYS 88 HD3 -0.26 -0.13 -0.06 -0.04 1.68 1.20 2wbjH1 LYS 88 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2wbjH1 LYS 88 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 2wbjH1 PHE 89 H -0.45 0.10 0.07 -0.55 8.34 7.50 2wbjH1 PHE 89 HA -0.06 0.11 0.54 -0.75 4.62 4.47 2wbjH1 PHE 89 HB2 -0.07 0.05 -0.18 -0.04 3.15 2.91 2wbjH1 PHE 89 HB3 -0.11 0.01 -0.01 -0.04 3.06 2.91 2wbjH1 PHE 89 HD2 -0.02 0.00 -0.10 -0.04 7.28 7.12 2wbjH1 PHE 89 HE2 0.06 0.04 -0.09 -0.04 7.38 7.35 2wbjH1 PHE 89 HZ 0.08 0.00 -0.07 -0.04 7.32 7.29 2wbjH1 LEU 90 H 0.07 0.81 0.31 -0.55 8.37 9.02 2wbjH1 LEU 90 HA 0.16 0.12 0.93 -0.75 4.35 4.81 2wbjH1 LEU 90 HB2 0.01 0.02 0.11 -0.04 1.64 1.75 2wbjH1 LEU 90 HB3 0.04 0.04 -0.02 -0.04 1.64 1.65 2wbjH1 LEU 90 HG 0.03 -0.05 -0.24 -0.04 1.64 1.34 2wbjH1 LEU 90 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2wbjH1 LEU 90 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 2wbjH1 ILE 91 H 0.12 0.21 0.18 -0.55 8.25 8.22 2wbjH1 ILE 91 HA -0.11 0.35 1.13 -0.75 4.18 4.79 2wbjH1 ILE 91 HB -0.06 0.10 0.14 -0.04 1.89 2.03 2wbjH1 ILE 91 HG12 0.01 -0.13 -0.33 -0.04 1.49 1.00 2wbjH1 ILE 91 HG13 -0.25 0.04 -0.07 -0.04 1.21 0.89 2wbjH1 ILE 91 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.62 2wbjH1 ILE 91 HD13 -0.36 -0.01 -0.17 -0.04 0.88 0.30 2wbjH1 ASN 92 H -0.02 0.67 0.27 -0.55 8.53 8.91 2wbjH1 ASN 92 HA 0.04 0.19 0.94 -0.75 4.76 5.18 2wbjH1 ASN 92 HB2 0.01 0.01 -0.05 -0.04 2.88 2.82 2wbjH1 ASN 92 HB3 0.01 -0.03 0.15 -0.04 2.79 2.88 2wbjH1 ASN 92 HD21 0.03 0.03 -0.05 -0.04 7.03 6.99 2wbjH1 ASN 92 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 2wbjH1 HIS 93 H 0.11 0.35 0.04 -0.55 8.41 8.37 2wbjH1 HIS 93 HA 0.01 0.18 0.97 -0.75 4.63 5.04 2wbjH1 HIS 93 HB2 0.01 -0.09 -0.17 -0.04 3.26 2.97 2wbjH1 HIS 93 HB3 -0.02 0.37 0.02 -0.04 3.20 3.53 2wbjH1 HIS 93 HD2 -0.01 -0.17 -0.10 -0.04 6.97 6.63 2wbjH1 HIS 93 HE1 -0.07 -0.07 -0.78 -0.04 7.75 6.79 2wbjH1 ALA 94 H 0.14 0.24 0.02 -0.55 8.40 8.26 2wbjH1 ALA 94 HA 0.02 0.15 0.78 -0.75 4.34 4.54 2wbjH1 ALA 94 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2wbjH1 SER 95 H 0.19 -0.10 0.13 -0.55 8.46 8.14 2wbjH1 SER 95 HA 0.03 0.28 0.96 -0.75 4.49 5.01 2wbjH1 SER 95 HB2 0.04 -0.45 0.18 -0.04 3.95 3.68 2wbjH1 SER 95 HB3 0.02 0.10 0.09 -0.04 3.93 4.09 2wbjH1 LEU 96 H 0.19 -0.03 0.16 -0.55 8.37 8.14 2wbjH1 LEU 96 HA 0.14 0.24 0.39 -0.75 4.35 4.37 2wbjH1 LEU 96 HB2 0.02 -0.05 -0.17 -0.04 1.64 1.40 2wbjH1 LEU 96 HB3 0.02 0.16 0.26 -0.04 1.64 2.04 2wbjH1 LEU 96 HG 0.04 0.03 -0.02 -0.04 1.64 1.66 2wbjH1 LEU 96 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2wbjH1 LEU 96 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2wbjH1 THR 97 H 0.03 -0.33 -0.28 -0.55 8.28 7.16 2wbjH1 THR 97 HA -0.11 0.08 0.73 -0.75 4.39 4.34 2wbjH1 THR 97 HB -0.03 0.05 -0.23 -0.04 4.32 4.07 2wbjH1 THR 97 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 2wbjH1 LEU 98 H -0.03 -0.19 0.09 -0.55 8.37 7.69 2wbjH1 LEU 98 HA -0.08 0.43 1.01 -0.75 4.35 4.96 2wbjH1 LEU 98 HB2 -0.03 0.08 -0.27 -0.04 1.64 1.38 2wbjH1 LEU 98 HB3 -0.01 -0.09 0.04 -0.04 1.64 1.53 2wbjH1 LEU 98 HG -0.01 0.02 -0.11 -0.04 1.64 1.50 2wbjH1 LEU 98 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 2wbjH1 LEU 98 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 2wbjH1 SER 99 H -0.10 0.73 0.33 -0.55 8.46 8.88 2wbjH1 SER 99 HA -0.07 0.25 0.97 -0.75 4.49 4.88 2wbjH1 SER 99 HB2 -0.38 -0.02 -0.03 -0.04 3.95 3.48 2wbjH1 SER 99 HB3 -0.33 -0.01 -0.03 -0.04 3.93 3.53 2wbjH1 THR 100 H 0.06 0.72 0.29 -0.55 8.28 8.80 2wbjH1 THR 100 HA 0.11 0.30 1.17 -0.75 4.39 5.22 2wbjH1 THR 100 HB -0.01 -0.07 0.10 -0.04 4.32 4.29 2wbjH1 THR 100 HG23 -0.04 0.01 -0.26 -0.04 1.22 0.89 2wbjH1 LEU 101 H -0.49 0.58 0.27 -0.55 8.37 8.18 2wbjH1 LEU 101 HA -0.58 0.18 0.93 -0.75 4.35 4.13 2wbjH1 LEU 101 HB2 -3.31 -0.03 0.01 -0.04 1.64 -1.73 2wbjH1 LEU 101 HB3 -1.34 -0.01 0.12 -0.04 1.64 0.36 2wbjH1 LEU 101 HG -1.54 -0.05 -0.12 -0.04 1.64 -0.10 2wbjH1 LEU 101 HD13 -0.67 -0.00 -0.16 -0.04 0.93 0.06 2wbjH1 LEU 101 HD23 -0.52 0.00 -0.23 -0.04 0.89 0.10 2wbjH1 THR 102 H -0.18 0.76 0.27 -0.55 8.28 8.57 2wbjH1 THR 102 HA -0.16 0.32 1.13 -0.75 4.39 4.93 2wbjH1 THR 102 HB -0.08 -0.02 -0.04 -0.04 4.32 4.14 2wbjH1 THR 102 HG23 -0.05 -0.03 -0.00 -0.04 1.22 1.10 2wbjH1 VAL 103 H -0.11 0.59 0.21 -0.55 8.24 8.37 2wbjH1 VAL 103 HA 0.11 0.03 0.82 -0.75 4.13 4.33 2wbjH1 VAL 103 HB -0.05 0.01 0.13 -0.04 2.12 2.17 2wbjH1 VAL 103 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 2wbjH1 VAL 103 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.81 2wbjH1 THR 104 H -0.02 0.59 0.27 -0.55 8.28 8.57 2wbjH1 THR 104 HA -0.02 0.02 0.02 -0.75 4.39 3.66 2wbjH1 THR 104 HB -0.04 -0.07 0.11 -0.04 4.32 4.29 2wbjH1 THR 104 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.09 2wbjH1 SER 105 H -0.02 -0.01 0.02 -0.55 8.46 7.91 2wbjH1 SER 105 HA -0.03 0.28 0.48 -0.75 4.49 4.47 2wbjH1 SER 105 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 2wbjH1 SER 105 HB3 0.12 -0.10 -0.03 -0.04 3.93 3.89 2wbjH1 ALA 106 H 0.04 -0.06 -0.01 -0.55 8.40 7.83 2wbjH1 ALA 106 HA 0.06 -0.09 0.33 -0.75 4.34 3.89 2wbjH1 ALA 106 HB3 -0.01 0.13 -0.17 -0.04 1.41 1.32 2wbjH1 HIS 107 H 0.18 0.12 0.11 -0.55 8.41 8.28 2wbjH1 HIS 107 HA 0.06 0.23 0.75 -0.75 4.63 4.91 2wbjH1 HIS 107 HB2 0.05 -0.06 0.00 -0.04 3.26 3.21 2wbjH1 HIS 107 HB3 0.05 0.05 0.09 -0.04 3.20 3.35 2wbjH1 HIS 107 HD2 0.01 -0.14 -0.27 -0.04 6.97 6.52 2wbjH1 HIS 107 HE1 0.01 0.03 -0.10 -0.04 7.75 7.65 2wbjH1 PRO 108 HA 0.16 0.19 0.42 -0.51 4.44 4.70 2wbjH1 PRO 108 HB2 0.13 0.08 0.03 -0.04 2.28 2.47 2wbjH1 PRO 108 HB3 0.13 0.11 0.16 -0.04 2.02 2.38 2wbjH1 PRO 108 HG2 0.12 0.01 0.09 -0.04 2.03 2.20 2wbjH1 PRO 108 HG3 0.11 0.05 0.08 -0.04 2.03 2.23 2wbjH1 PRO 108 HD2 0.24 0.09 0.19 -0.04 3.68 4.16 2wbjH1 PRO 108 HD3 0.13 0.14 0.08 -0.04 3.65 3.97 2wbjH1 GLU 109 H 0.16 0.05 -0.31 -0.55 8.60 7.95 2wbjH1 GLU 109 HA 0.16 0.14 0.46 -0.75 4.29 4.30 2wbjH1 GLU 109 HB2 0.11 0.04 0.04 -0.04 2.09 2.24 2wbjH1 GLU 109 HB3 0.07 0.02 0.07 -0.04 1.99 2.11 2wbjH1 GLU 109 HG2 0.11 -0.08 -0.04 -0.04 2.34 2.29 2wbjH1 GLU 109 HG3 0.14 -0.01 -0.14 -0.04 2.34 2.28 2wbjH1 ASP 110 H 0.20 0.54 -0.40 -0.55 8.40 8.20 2wbjH1 ASP 110 HA 0.29 0.15 0.61 -0.75 4.63 4.92 2wbjH1 ASP 110 HB2 0.18 0.10 0.04 -0.04 2.71 2.99 2wbjH1 ASP 110 HB3 0.24 -0.01 0.03 -0.04 2.70 2.92 2wbjH1 SER 111 H 0.22 0.31 -0.15 -0.55 8.46 8.29 2wbjH1 SER 111 HA 0.21 0.00 0.40 -0.75 4.49 4.35 2wbjH1 SER 111 HB2 0.21 0.06 0.25 -0.04 3.95 4.43 2wbjH1 SER 111 HB3 0.19 0.06 0.23 -0.04 3.93 4.36 2wbjH1 SER 112 H 0.20 0.32 0.40 -0.55 8.46 8.83 2wbjH1 SER 112 HA -0.04 0.08 0.78 -0.75 4.49 4.56 2wbjH1 SER 112 HB2 -0.32 0.10 -0.48 -0.04 3.95 3.20 2wbjH1 SER 112 HB3 -0.78 -0.06 -0.11 -0.04 3.93 2.94 2wbjH1 PHE 113 H -0.08 0.65 0.36 -0.55 8.34 8.71 2wbjH1 PHE 113 HA -0.03 0.23 1.11 -0.75 4.62 5.18 2wbjH1 PHE 113 HB2 -0.06 -0.00 0.10 -0.04 3.15 3.14 2wbjH1 PHE 113 HB3 -0.12 -0.03 0.16 -0.04 3.06 3.02 2wbjH1 PHE 113 HD2 -0.08 -0.05 -0.10 -0.04 7.28 7.00 2wbjH1 PHE 113 HE2 -0.15 -0.03 -0.13 -0.04 7.38 7.03 2wbjH1 PHE 113 HZ -0.12 0.21 0.07 -0.04 7.32 7.44 2wbjH1 TYR 114 H -0.22 0.74 0.37 -0.55 8.29 8.64 2wbjH1 TYR 114 HA -0.13 0.30 1.09 -0.75 4.56 5.06 2wbjH1 TYR 114 HB2 -0.10 -0.01 0.09 -0.04 3.06 2.99 2wbjH1 TYR 114 HB3 0.08 -0.05 0.01 -0.04 2.98 2.98 2wbjH1 TYR 114 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 2wbjH1 TYR 114 HE2 0.00 0.01 -0.07 -0.04 6.85 6.76 2wbjH1 ILE 115 H 0.09 0.67 0.31 -0.55 8.25 8.77 2wbjH1 ILE 115 HA -0.15 0.02 0.70 -0.75 4.18 4.00 2wbjH1 ILE 115 HB -0.34 0.11 -0.21 -0.04 1.89 1.41 2wbjH1 ILE 115 HG12 0.24 -0.02 -0.18 -0.04 1.49 1.48 2wbjH1 ILE 115 HG13 -0.00 -0.08 0.02 -0.04 1.21 1.10 2wbjH1 ILE 115 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2wbjH1 ILE 115 HD13 0.05 0.04 -0.10 -0.04 0.88 0.83 2wbjH1 CYS 116 H -0.16 0.12 0.15 -0.55 8.50 8.06 2wbjH1 CYS 116 HA -0.40 0.38 1.14 -0.75 4.58 4.94 2wbjH1 CYS 116 HB2 -1.28 0.03 0.05 -0.04 2.97 1.73 2wbjH1 CYS 116 HB3 -1.70 -0.03 -0.05 -0.04 2.97 1.15 2wbjH1 SER 117 H -0.24 0.53 0.41 -0.55 8.46 8.62 2wbjH1 SER 117 HA -0.29 0.35 0.84 -0.75 4.49 4.64 2wbjH1 SER 117 HB2 -1.03 -0.00 -0.16 -0.04 3.95 2.71 2wbjH1 SER 117 HB3 -1.06 0.01 -0.21 -0.04 3.93 2.63 2wbjH1 ALA 118 H -0.04 0.52 0.30 -0.55 8.40 8.64 2wbjH1 ALA 118 HA 0.04 0.18 1.04 -0.75 4.34 4.84 2wbjH1 ALA 118 HB3 0.11 0.01 -0.12 -0.04 1.41 1.37 2wbjH1 ARG 119 H 0.17 0.45 0.23 -0.55 8.46 8.76 2wbjH1 ARG 119 HA 0.06 0.26 0.93 -0.75 4.34 4.83 2wbjH1 ARG 119 HB2 0.20 -0.02 -0.05 -0.04 1.90 2.00 2wbjH1 ARG 119 HB3 0.19 0.00 0.14 -0.04 1.80 2.09 2wbjH1 ARG 119 HG2 0.11 0.03 -0.61 -0.04 1.67 1.17 2wbjH1 ARG 119 HG3 0.07 0.01 -0.13 -0.04 1.67 1.58 2wbjH1 ARG 119 HD2 0.14 0.01 -0.11 -0.04 3.22 3.22 2wbjH1 ARG 119 HD3 0.13 -0.07 -0.07 -0.04 3.22 3.18 2wbjH1 ASP 120 H 0.03 0.51 0.31 -0.55 8.40 8.70 2wbjH1 ASP 120 HA 0.32 0.13 0.69 -0.75 4.63 5.01 2wbjH1 ASP 120 HB2 -0.16 0.09 0.15 -0.04 2.71 2.76 2wbjH1 ASP 120 HB3 0.00 -0.02 0.25 -0.04 2.70 2.88 2wbjH1 LEU 121 H 0.20 0.52 0.38 -0.55 8.37 8.94 2wbjH1 LEU 121 HA 0.17 0.10 0.46 -0.75 4.35 4.32 2wbjH1 LEU 121 HB2 0.13 0.02 0.16 -0.04 1.64 1.91 2wbjH1 LEU 121 HB3 0.13 -0.07 0.19 -0.04 1.64 1.86 2wbjH1 LEU 121 HG 0.09 0.01 -0.07 -0.04 1.64 1.63 2wbjH1 LEU 121 HD13 0.07 0.01 -0.14 -0.04 0.93 0.83 2wbjH1 LEU 121 HD23 0.12 0.03 -0.07 -0.04 0.89 0.94 2wbjH1 THR 122 H 0.15 0.04 -0.24 -0.55 8.28 7.68 2wbjH1 THR 122 HA 0.24 0.12 0.53 -0.75 4.39 4.53 2wbjH1 THR 122 HB 0.09 0.01 -0.00 -0.04 4.32 4.38 2wbjH1 THR 122 HG23 0.11 0.01 0.01 -0.04 1.22 1.31 2wbjH1 SER 123 H 0.06 0.28 -0.32 -0.55 8.46 7.94 2wbjH1 SER 123 HA -0.05 0.01 0.25 -0.75 4.49 3.94 2wbjH1 SER 123 HB2 -0.03 0.20 0.24 -0.04 3.95 4.33 2wbjH1 SER 123 HB3 -0.10 0.36 0.05 -0.04 3.93 4.20 2wbjH1 GLY 124 H -0.18 0.11 -0.26 -0.55 8.43 7.55 2wbjH1 GLY 124 HA2 -0.53 -0.02 0.27 -0.51 4.01 3.22 2wbjH1 GLY 124 HA3 -1.38 0.16 0.52 -0.51 4.01 2.80 2wbjH1 ALA 125 H -0.47 0.54 0.35 -0.55 8.40 8.28 2wbjH1 ALA 125 HA -1.12 -0.04 0.10 -0.75 4.34 2.53 2wbjH1 ALA 125 HB3 -0.24 -0.02 0.02 -0.04 1.41 1.13 2wbjH1 ASN 126 H -0.24 0.18 -0.17 -0.55 8.53 7.74 2wbjH1 ASN 126 HA -0.17 0.05 0.80 -0.75 4.76 4.69 2wbjH1 ASN 126 HB2 -0.11 -0.01 0.03 -0.04 2.88 2.75 2wbjH1 ASN 126 HB3 -0.11 -0.02 0.07 -0.04 2.79 2.68 2wbjH1 ASN 126 HD21 -0.11 0.09 0.15 -0.04 7.03 7.12 2wbjH1 ASN 126 HD22 -0.13 -0.08 0.17 -0.04 7.74 7.66 2wbjH1 ASN 127 H -0.14 0.13 0.09 -0.55 8.53 8.06 2wbjH1 ASN 127 HA -0.07 0.13 -0.04 -0.75 4.76 4.02 2wbjH1 ASN 127 HB2 0.02 0.08 -0.01 -0.04 2.88 2.93 2wbjH1 ASN 127 HB3 -0.05 -0.05 0.17 -0.04 2.79 2.82 2wbjH1 ASN 127 HD21 -0.05 -0.03 -0.09 -0.04 7.03 6.82 2wbjH1 ASN 127 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.65 2wbjH1 GLU 128 H -0.10 0.20 0.30 -0.55 8.60 8.45 2wbjH1 GLU 128 HA -0.26 0.10 0.41 -0.75 4.29 3.78 2wbjH1 GLU 128 HB2 -0.10 -0.03 0.25 -0.04 2.09 2.17 2wbjH1 GLU 128 HB3 -0.26 -0.02 0.01 -0.04 1.99 1.68 2wbjH1 GLU 128 HG2 -0.18 -0.01 -0.05 -0.04 2.34 2.06 2wbjH1 GLU 128 HG3 -0.12 0.13 -0.16 -0.04 2.34 2.14 2wbjH1 GLN 129 H -0.46 0.24 0.28 -0.55 8.47 7.98 2wbjH1 GLN 129 HA -0.26 0.29 1.10 -0.75 4.36 4.73 2wbjH1 GLN 129 HB2 -0.38 -0.03 -0.17 -0.04 2.15 1.53 2wbjH1 GLN 129 HB3 -0.12 -0.04 -0.36 -0.04 2.02 1.46 2wbjH1 GLN 129 HG2 -0.20 -0.00 -0.29 -0.04 2.40 1.86 2wbjH1 GLN 129 HG3 -0.25 0.01 -0.07 -0.04 2.39 2.04 2wbjH1 GLN 129 HE21 -0.94 -0.01 -0.17 -0.04 6.97 5.81 2wbjH1 GLN 129 HE22 -0.44 -0.01 -0.18 -0.04 7.69 7.02 2wbjH1 PHE 130 H -0.05 0.40 0.31 -0.55 8.34 8.45 2wbjH1 PHE 130 HA -0.05 0.16 0.90 -0.75 4.62 4.88 2wbjH1 PHE 130 HB2 0.06 -0.03 0.01 -0.04 3.15 3.15 2wbjH1 PHE 130 HB3 0.02 0.06 0.07 -0.04 3.06 3.17 2wbjH1 PHE 130 HD2 -0.25 0.01 -0.04 -0.04 7.28 6.95 2wbjH1 PHE 130 HE2 -0.27 -0.03 -0.06 -0.04 7.38 6.97 2wbjH1 PHE 130 HZ -0.17 -0.02 -0.06 -0.04 7.32 7.03 2wbjH1 PHE 131 H 0.30 0.17 0.19 -0.55 8.34 8.45 2wbjH1 PHE 131 HA -0.01 0.20 0.92 -0.75 4.62 4.97 2wbjH1 PHE 131 HB2 -0.02 -0.04 0.10 -0.04 3.15 3.16 2wbjH1 PHE 131 HB3 -0.05 0.20 0.03 -0.04 3.06 3.20 2wbjH1 PHE 131 HD2 -0.10 0.04 -0.14 -0.04 7.28 7.04 2wbjH1 PHE 131 HE2 -0.43 -0.00 -0.16 -0.04 7.38 6.75 2wbjH1 PHE 131 HZ -0.42 -0.02 -0.13 -0.04 7.32 6.72 2wbjH1 GLY 132 H 0.04 0.57 0.30 -0.55 8.43 8.79 2wbjH1 GLY 132 HA2 0.01 0.31 0.65 -0.51 4.01 4.47 2wbjH1 GLY 132 HA3 -0.05 -0.11 0.28 -0.51 4.01 3.62 2wbjH1 PRO 133 HA -0.00 0.09 0.55 -0.51 4.44 4.57 2wbjH1 PRO 133 HB2 -0.12 0.10 0.06 -0.04 2.28 2.27 2wbjH1 PRO 133 HB3 -0.06 -0.00 0.18 -0.04 2.02 2.10 2wbjH1 PRO 133 HG2 -0.17 0.11 0.24 -0.04 2.03 2.17 2wbjH1 PRO 133 HG3 -0.10 0.02 0.19 -0.04 2.03 2.10 2wbjH1 PRO 133 HD2 -0.07 -0.10 0.34 -0.04 3.68 3.81 2wbjH1 PRO 133 HD3 -0.03 0.26 0.32 -0.04 3.65 4.15 2wbjH1 GLY 134 H -0.11 -0.04 -0.14 -0.55 8.43 7.58 2wbjH1 GLY 134 HA2 -0.25 -0.07 0.39 -0.51 4.01 3.57 2wbjH1 GLY 134 HA3 -0.11 0.23 0.84 -0.51 4.01 4.46 2wbjH1 THR 135 H -0.46 0.79 0.37 -0.55 8.28 8.43 2wbjH1 THR 135 HA -0.27 0.37 0.87 -0.75 4.39 4.60 2wbjH1 THR 135 HB -0.04 -0.15 0.07 -0.04 4.32 4.15 2wbjH1 THR 135 HG23 -0.07 -0.02 -0.33 -0.04 1.22 0.76 2wbjH1 ARG 136 H -0.29 0.71 0.27 -0.55 8.46 8.60 2wbjH1 ARG 136 HA 0.19 0.23 1.22 -0.75 4.34 5.22 2wbjH1 ARG 136 HB2 -0.23 0.03 0.14 -0.04 1.90 1.81 2wbjH1 ARG 136 HB3 0.20 -0.05 0.17 -0.04 1.80 2.08 2wbjH1 ARG 136 HG2 0.27 0.04 -0.02 -0.04 1.67 1.92 2wbjH1 ARG 136 HG3 0.46 -0.01 0.06 -0.04 1.67 2.14 2wbjH1 ARG 136 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2wbjH1 ARG 136 HD3 0.10 -0.00 0.01 -0.04 3.22 3.29 2wbjH1 LEU 137 H 0.21 0.37 0.17 -0.55 8.37 8.58 2wbjH1 LEU 137 HA 0.17 0.05 0.66 -0.75 4.35 4.47 2wbjH1 LEU 137 HB2 0.06 -0.03 -0.06 -0.04 1.64 1.58 2wbjH1 LEU 137 HB3 0.29 0.05 0.14 -0.04 1.64 2.08 2wbjH1 LEU 137 HG 0.16 -0.04 -0.48 -0.04 1.64 1.24 2wbjH1 LEU 137 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 2wbjH1 LEU 137 HD23 0.13 0.04 -0.20 -0.04 0.89 0.82 2wbjH1 THR 138 H 0.29 0.63 0.31 -0.55 8.28 8.96 2wbjH1 THR 138 HA 0.18 0.05 0.42 -0.75 4.39 4.29 2wbjH1 THR 138 HB 0.11 0.02 0.12 -0.04 4.32 4.53 2wbjH1 THR 138 HG23 0.20 0.04 -0.14 -0.04 1.22 1.28 2wbjH1 VAL 139 H 0.16 0.18 0.06 -0.55 8.24 8.09 2wbjH1 VAL 139 HA 0.13 0.22 0.98 -0.75 4.13 4.71 2wbjH1 VAL 139 HB 0.08 0.07 -0.22 -0.04 2.12 2.01 2wbjH1 VAL 139 HG13 0.13 -0.03 -0.27 -0.04 0.97 0.76 2wbjH1 VAL 139 HG23 0.07 -0.01 -0.55 -0.04 0.95 0.42 2wbjH1 THR 140 H 0.14 0.54 0.23 -0.55 8.28 8.65 2wbjH1 THR 140 HA 0.17 0.19 0.94 -0.75 4.39 4.94 2wbjH1 THR 140 HB 0.41 0.09 -0.14 -0.04 4.32 4.64 2wbjH1 THR 140 HG23 0.22 -0.01 -0.26 -0.04 1.22 1.14 2wbjH1 GLU 141 H 0.08 0.18 0.18 -0.55 8.60 8.50 2wbjH1 GLU 141 HA 0.06 0.08 0.47 -0.75 4.29 4.14 2wbjH1 GLU 141 HB2 0.05 -0.00 0.18 -0.04 2.09 2.28 2wbjH1 GLU 141 HB3 0.04 0.02 0.03 -0.04 1.99 2.03 2wbjH1 GLU 141 HG2 0.04 0.01 0.05 -0.04 2.34 2.39 2wbjH1 GLU 141 HG3 0.04 0.05 0.16 -0.04 2.34 2.55 2wbjH1 ASP 142 H 0.06 0.15 -0.05 -0.55 8.40 8.01 2wbjH1 ASP 142 HA 0.05 0.18 0.49 -0.75 4.63 4.59 2wbjH1 ASP 142 HB2 0.02 0.11 -0.08 -0.04 2.71 2.72 2wbjH1 ASP 142 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 2wbjH1 LEU 143 H 0.08 0.23 0.09 -0.55 8.37 8.23 2wbjH1 LEU 143 HA 0.18 0.13 0.42 -0.75 4.35 4.33 2wbjH1 LEU 143 HB2 0.16 0.02 0.08 -0.04 1.64 1.86 2wbjH1 LEU 143 HB3 0.26 0.09 0.11 -0.04 1.64 2.06 2wbjH1 LEU 143 HG 0.10 -0.07 0.02 -0.04 1.64 1.66 2wbjH1 LEU 143 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 2wbjH1 LEU 143 HD23 0.13 0.00 -0.16 -0.04 0.89 0.83 2wbjH1 LYS 144 H 0.04 -0.02 -0.38 -0.55 8.42 7.51 2wbjH1 LYS 144 HA -0.01 0.11 0.51 -0.75 4.32 4.17 2wbjH1 LYS 144 HB2 -0.11 -0.04 0.07 -0.04 1.87 1.75 2wbjH1 LYS 144 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 2wbjH1 LYS 144 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 2wbjH1 LYS 144 HG3 -0.09 0.03 0.06 -0.04 1.46 1.41 2wbjH1 LYS 144 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.58 2wbjH1 LYS 144 HD3 -0.13 -0.03 0.00 -0.04 1.68 1.49 2wbjH1 LYS 144 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2wbjH1 LYS 144 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 2wbjH1 ASN 145 H 0.10 0.38 -0.36 -0.55 8.53 8.11 2wbjH1 ASN 145 HA 0.14 0.06 0.26 -0.75 4.76 4.46 2wbjH1 ASN 145 HB2 0.03 0.11 0.09 -0.04 2.88 3.07 2wbjH1 ASN 145 HB3 -0.26 0.05 0.05 -0.04 2.79 2.59 2wbjH1 ASN 145 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.87 2wbjH1 ASN 145 HD22 0.02 0.08 0.00 -0.04 7.74 7.80 2wbjH1 VAL 146 H 0.16 0.27 -0.57 -0.55 8.24 7.55 2wbjH1 VAL 146 HA 0.43 0.09 0.39 -0.75 4.13 4.29 2wbjH1 VAL 146 HB 0.14 0.06 0.17 -0.04 2.12 2.45 2wbjH1 VAL 146 HG13 0.25 0.03 0.01 -0.04 0.97 1.22 2wbjH1 VAL 146 HG23 0.27 -0.06 -0.06 -0.04 0.95 1.05 2wbjH1 PHE 147 H 0.42 0.30 0.44 -0.55 8.34 8.95 2wbjH1 PHE 147 HA 0.03 0.19 0.98 -0.75 4.62 5.07 2wbjH1 PHE 147 HB2 0.08 -0.18 0.17 -0.04 3.15 3.19 2wbjH1 PHE 147 HB3 0.00 0.26 0.12 -0.04 3.06 3.40 2wbjH1 PHE 147 HD2 0.05 0.11 -0.06 -0.04 7.28 7.34 2wbjH1 PHE 147 HE2 0.05 -0.09 -0.05 -0.04 7.38 7.26 2wbjH1 PHE 147 HZ 0.06 -0.10 -0.03 -0.04 7.32 7.20 2wbjH1 PRO 148 HA -1.60 0.11 0.62 -0.51 4.44 3.06 2wbjH1 PRO 148 HB2 -0.23 0.07 -0.06 -0.04 2.28 2.02 2wbjH1 PRO 148 HB3 -0.24 0.03 0.03 -0.04 2.02 1.80 2wbjH1 PRO 148 HG2 -0.06 -0.00 0.01 -0.04 2.03 1.93 2wbjH1 PRO 148 HG3 -0.09 0.04 0.01 -0.04 2.03 1.94 2wbjH1 PRO 148 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 2wbjH1 PRO 148 HD3 -0.10 0.15 0.13 -0.04 3.65 3.78 2wbjH1 PRO 149 HA 0.06 0.29 0.29 -0.51 4.44 4.57 2wbjH1 PRO 149 HB2 -0.16 -0.06 -0.21 -0.04 2.28 1.81 2wbjH1 PRO 149 HB3 -0.33 -0.01 -0.18 -0.04 2.02 1.46 2wbjH1 PRO 149 HG2 -0.23 0.00 -0.02 -0.04 2.03 1.73 2wbjH1 PRO 149 HG3 -0.42 0.02 -0.11 -0.04 2.03 1.48 2wbjH1 PRO 149 HD2 -0.47 0.06 0.13 -0.04 3.68 3.36 2wbjH1 PRO 149 HD3 -1.03 0.15 0.11 -0.04 3.65 2.84 2wbjH1 GLU 150 H 0.03 0.71 0.33 -0.55 8.60 9.13 2wbjH1 GLU 150 HA -0.03 0.11 0.79 -0.75 4.29 4.41 2wbjH1 GLU 150 HB2 0.01 0.11 0.16 -0.04 2.09 2.34 2wbjH1 GLU 150 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 2wbjH1 GLU 150 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 2wbjH1 GLU 150 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 2wbjH1 VAL 151 H -0.04 0.23 0.05 -0.55 8.24 7.93 2wbjH1 VAL 151 HA -0.02 0.39 1.04 -0.75 4.13 4.79 2wbjH1 VAL 151 HB -0.09 -0.00 -0.32 -0.04 2.12 1.67 2wbjH1 VAL 151 HG13 -0.09 0.08 -0.42 -0.04 0.97 0.51 2wbjH1 VAL 151 HG23 -0.12 -0.03 -0.35 -0.04 0.95 0.41 2wbjH1 ALA 152 H -0.01 0.54 0.30 -0.55 8.40 8.68 2wbjH1 ALA 152 HA -0.15 0.16 0.91 -0.75 4.34 4.50 2wbjH1 ALA 152 HB3 -0.22 0.02 0.00 -0.04 1.41 1.16 2wbjH1 VAL 153 H -0.27 0.23 0.15 -0.55 8.24 7.81 2wbjH1 VAL 153 HA -0.02 0.24 1.03 -0.75 4.13 4.62 2wbjH1 VAL 153 HB -0.05 -0.04 -0.20 -0.04 2.12 1.79 2wbjH1 VAL 153 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 2wbjH1 VAL 153 HG23 0.24 -0.01 -0.31 -0.04 0.95 0.83 2wbjH1 PHE 154 H 0.25 0.69 0.28 -0.55 8.34 9.01 2wbjH1 PHE 154 HA 0.04 0.12 0.92 -0.75 4.62 4.95 2wbjH1 PHE 154 HB2 0.02 -0.01 0.17 -0.04 3.15 3.30 2wbjH1 PHE 154 HB3 0.01 0.03 0.01 -0.04 3.06 3.07 2wbjH1 PHE 154 HD2 0.04 0.11 -0.06 -0.04 7.28 7.32 2wbjH1 PHE 154 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 2wbjH1 PHE 154 HZ 0.02 0.01 -0.08 -0.04 7.32 7.22 2wbjH1 GLU 155 H 0.11 0.13 0.19 -0.55 8.60 8.48 2wbjH1 GLU 155 HA -0.25 0.07 0.40 -0.75 4.29 3.75 2wbjH1 GLU 155 HB2 0.14 -0.00 0.05 -0.04 2.09 2.24 2wbjH1 GLU 155 HB3 0.18 0.04 0.08 -0.04 1.99 2.25 2wbjH1 GLU 155 HG2 0.18 -0.02 0.00 -0.04 2.34 2.46 2wbjH1 GLU 155 HG3 0.15 -0.01 0.14 -0.04 2.34 2.59 2wbjH1 PRO 156 HA -0.22 0.14 0.34 -0.51 4.44 4.19 2wbjH1 PRO 156 HB2 -0.42 0.04 -0.01 -0.04 2.28 1.85 2wbjH1 PRO 156 HB3 -0.47 -0.01 -0.13 -0.04 2.02 1.37 2wbjH1 PRO 156 HG2 -1.56 0.02 -0.01 -0.04 2.03 0.43 2wbjH1 PRO 156 HG3 -1.58 0.02 -0.08 -0.04 2.03 0.35 2wbjH1 PRO 156 HD2 -1.78 0.08 0.14 -0.04 3.68 2.07 2wbjH1 PRO 156 HD3 -1.02 0.13 0.10 -0.04 3.65 2.82 2wbjH1 SER 157 H -0.11 0.11 0.22 -0.55 8.46 8.13 2wbjH1 SER 157 HA -0.02 0.13 0.50 -0.75 4.49 4.35 2wbjH1 SER 157 HB2 -0.04 0.16 0.19 -0.04 3.95 4.21 2wbjH1 SER 157 HB3 -0.04 -0.10 0.19 -0.04 3.93 3.94 2wbjH1 GLU 158 H 0.02 0.20 0.23 -0.55 8.60 8.50 2wbjH1 GLU 158 HA 0.05 0.15 0.62 -0.75 4.29 4.36 2wbjH1 GLU 158 HB2 0.06 0.05 0.16 -0.04 2.09 2.32 2wbjH1 GLU 158 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 2wbjH1 GLU 158 HG2 0.06 0.03 0.03 -0.04 2.34 2.43 2wbjH1 GLU 158 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 2wbjH1 ALA 159 H 0.01 0.06 -0.04 -0.55 8.40 7.88 2wbjH1 ALA 159 HA 0.02 0.15 0.57 -0.75 4.34 4.33 2wbjH1 ALA 159 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 2wbjH1 GLU 160 H -0.00 0.03 -0.29 -0.55 8.60 7.79 2wbjH1 GLU 160 HA 0.04 0.07 0.40 -0.75 4.29 4.05 2wbjH1 GLU 160 HB2 -0.04 -0.12 0.16 -0.04 2.09 2.05 2wbjH1 GLU 160 HB3 -0.05 0.18 0.17 -0.04 1.99 2.25 2wbjH1 GLU 160 HG2 -0.03 0.05 -0.07 -0.04 2.34 2.25 2wbjH1 GLU 160 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2wbjH1 ILE 161 H 0.01 0.32 -0.14 -0.55 8.25 7.89 2wbjH1 ILE 161 HA 0.02 -0.05 0.36 -0.75 4.18 3.76 2wbjH1 ILE 161 HB 0.07 0.06 0.07 -0.04 1.89 2.05 2wbjH1 ILE 161 HG12 0.07 -0.04 -0.15 -0.04 1.49 1.33 2wbjH1 ILE 161 HG13 -0.03 0.04 0.02 -0.04 1.21 1.21 2wbjH1 ILE 161 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 2wbjH1 ILE 161 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 2wbjH1 SER 162 H 0.05 0.32 -0.32 -0.55 8.46 7.97 2wbjH1 SER 162 HA 0.05 0.04 0.46 -0.75 4.49 4.28 2wbjH1 SER 162 HB2 0.06 0.08 0.19 -0.04 3.95 4.24 2wbjH1 SER 162 HB3 0.06 -0.02 0.00 -0.04 3.93 3.93 2wbjH1 HIS 163 H 0.11 0.24 -0.32 -0.55 8.41 7.90 2wbjH1 HIS 163 HA 0.00 0.15 0.53 -0.75 4.63 4.56 2wbjH1 HIS 163 HB2 -0.00 -0.06 -0.04 -0.04 3.26 3.13 2wbjH1 HIS 163 HB3 -0.01 0.15 0.10 -0.04 3.20 3.40 2wbjH1 HIS 163 HD2 -0.01 -0.02 -0.14 -0.04 6.97 6.75 2wbjH1 HIS 163 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 2wbjH1 THR 164 H 0.02 0.60 0.23 -0.55 8.28 8.58 2wbjH1 THR 164 HA -0.17 0.23 0.98 -0.75 4.39 4.67 2wbjH1 THR 164 HB -0.05 -0.03 0.01 -0.04 4.32 4.21 2wbjH1 THR 164 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 2wbjH1 GLN 165 H -0.01 0.20 -0.08 -0.55 8.47 8.04 2wbjH1 GLN 165 HA 0.02 0.14 0.37 -0.75 4.36 4.13 2wbjH1 GLN 165 HB2 -0.01 0.02 -0.15 -0.04 2.15 1.97 2wbjH1 GLN 165 HB3 -0.01 0.09 0.21 -0.04 2.02 2.27 2wbjH1 GLN 165 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 2wbjH1 GLN 165 HG3 0.02 -0.15 0.13 -0.04 2.39 2.36 2wbjH1 GLN 165 HE21 0.05 0.03 -0.03 -0.04 6.97 6.97 2wbjH1 GLN 165 HE22 0.05 -0.19 -0.01 -0.04 7.69 7.50 2wbjH1 LYS 166 H -0.01 0.20 -0.15 -0.55 8.42 7.90 2wbjH1 LYS 166 HA -0.00 0.23 0.64 -0.75 4.32 4.42 2wbjH1 LYS 166 HB2 -0.03 -0.02 -0.32 -0.04 1.87 1.46 2wbjH1 LYS 166 HB3 -0.05 -0.04 -0.25 -0.04 1.79 1.41 2wbjH1 LYS 166 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 2wbjH1 LYS 166 HG3 -0.02 0.19 -0.16 -0.04 1.46 1.43 2wbjH1 LYS 166 HD2 -0.04 0.05 -0.13 -0.04 1.69 1.53 2wbjH1 LYS 166 HD3 -0.04 -0.04 -0.11 -0.04 1.68 1.45 2wbjH1 LYS 166 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.83 2wbjH1 LYS 166 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 2wbjH1 ALA 167 H -0.06 0.48 0.08 -0.55 8.40 8.35 2wbjH1 ALA 167 HA -0.19 0.05 0.93 -0.75 4.34 4.37 2wbjH1 ALA 167 HB3 -0.26 0.03 -0.01 -0.04 1.41 1.12 2wbjH1 THR 168 H -0.21 0.11 0.10 -0.55 8.28 7.73 2wbjH1 THR 168 HA -0.23 0.31 1.09 -0.75 4.39 4.80 2wbjH1 THR 168 HB -0.12 -0.07 0.10 -0.04 4.32 4.19 2wbjH1 THR 168 HG23 -0.11 0.04 -0.17 -0.04 1.22 0.93 2wbjH1 LEU 169 H -0.38 0.48 0.26 -0.55 8.37 8.18 2wbjH1 LEU 169 HA -0.19 0.25 0.84 -0.75 4.35 4.48 2wbjH1 LEU 169 HB2 -0.53 0.00 0.18 -0.04 1.64 1.26 2wbjH1 LEU 169 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 2wbjH1 LEU 169 HG -0.63 -0.01 -0.02 -0.04 1.64 0.94 2wbjH1 LEU 169 HD13 -0.67 -0.00 -0.07 -0.04 0.93 0.15 2wbjH1 LEU 169 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.64 2wbjH1 VAL 170 H 0.13 0.44 0.26 -0.55 8.24 8.52 2wbjH1 VAL 170 HA 0.29 0.26 1.10 -0.75 4.13 5.02 2wbjH1 VAL 170 HB 0.07 -0.00 -0.02 -0.04 2.12 2.13 2wbjH1 VAL 170 HG13 0.08 -0.01 0.03 -0.04 0.97 1.03 2wbjH1 VAL 170 HG23 0.13 0.01 -0.10 -0.04 0.95 0.95 2wbjH1 CYS 171 H 0.46 0.80 0.38 -0.55 8.50 9.59 2wbjH1 CYS 171 HA 0.15 0.26 1.11 -0.75 4.58 5.34 2wbjH1 CYS 171 HB2 -0.58 -0.06 -0.06 -0.04 2.97 2.23 2wbjH1 CYS 171 HB3 -0.16 -0.05 0.01 -0.04 2.97 2.73 2wbjH1 LEU 172 H 0.07 0.51 0.23 -0.55 8.37 8.64 2wbjH1 LEU 172 HA 0.12 0.24 1.04 -0.75 4.35 5.00 2wbjH1 LEU 172 HB2 0.48 -0.01 -0.10 -0.04 1.64 1.97 2wbjH1 LEU 172 HB3 0.27 -0.04 0.12 -0.04 1.64 1.94 2wbjH1 LEU 172 HG 0.11 0.07 -0.06 -0.04 1.64 1.71 2wbjH1 LEU 172 HD13 0.05 0.02 -0.12 -0.04 0.93 0.83 2wbjH1 LEU 172 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 2wbjH1 ALA 173 H 0.08 0.54 0.25 -0.55 8.40 8.72 2wbjH1 ALA 173 HA 0.01 0.23 0.85 -0.75 4.34 4.68 2wbjH1 ALA 173 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.22 2wbjH1 THR 174 H 0.10 0.68 0.33 -0.55 8.28 8.85 2wbjH1 THR 174 HA 0.16 0.05 0.78 -0.75 4.39 4.63 2wbjH1 THR 174 HB 0.07 0.18 0.10 -0.04 4.32 4.63 2wbjH1 THR 174 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 2wbjH1 GLY 175 H 0.01 0.36 0.33 -0.55 8.43 8.59 2wbjH1 GLY 175 HA2 -0.11 -0.07 0.29 -0.51 4.01 3.61 2wbjH1 GLY 175 HA3 -0.05 0.01 0.15 -0.51 4.01 3.61 2wbjH1 PHE 176 H -0.34 0.34 0.19 -0.55 8.34 7.98 2wbjH1 PHE 176 HA 0.04 0.34 0.82 -0.75 4.62 5.06 2wbjH1 PHE 176 HB2 -0.12 0.16 -0.08 -0.04 3.15 3.07 2wbjH1 PHE 176 HB3 -0.16 -0.06 -0.38 -0.04 3.06 2.43 2wbjH1 PHE 176 HD2 0.07 0.14 -0.34 -0.04 7.28 7.11 2wbjH1 PHE 176 HE2 0.03 0.04 -0.20 -0.04 7.38 7.21 2wbjH1 PHE 176 HZ 0.05 -0.03 -0.27 -0.04 7.32 7.04 2wbjH1 TYR 177 H 0.39 0.50 0.39 -0.55 8.29 9.02 2wbjH1 TYR 177 HA 0.30 0.05 0.64 -0.75 4.56 4.79 2wbjH1 TYR 177 HB2 0.14 -0.05 -0.07 -0.04 3.06 3.04 2wbjH1 TYR 177 HB3 0.27 0.10 0.23 -0.04 2.98 3.54 2wbjH1 TYR 177 HD2 0.11 0.07 -0.22 -0.04 7.15 7.06 2wbjH1 TYR 177 HE2 0.12 -0.05 -0.09 -0.04 6.85 6.79 2wbjH1 PRO 178 HA -0.82 0.12 0.29 -0.51 4.44 3.52 2wbjH1 PRO 178 HB2 -0.74 -0.11 0.12 -0.04 2.28 1.51 2wbjH1 PRO 178 HB3 -0.62 0.03 0.07 -0.04 2.02 1.46 2wbjH1 PRO 178 HG2 -0.56 0.04 -0.04 -0.04 2.03 1.43 2wbjH1 PRO 178 HG3 -0.16 0.06 0.07 -0.04 2.03 1.95 2wbjH1 PRO 178 HD2 0.17 0.16 0.14 -0.04 3.68 4.10 2wbjH1 PRO 178 HD3 0.12 0.07 0.33 -0.04 3.65 4.12 2wbjH1 ASP 179 H -0.42 0.16 0.03 -0.55 8.40 7.63 2wbjH1 ASP 179 HA -0.01 0.11 0.36 -0.75 4.63 4.33 2wbjH1 ASP 179 HB2 -0.68 -0.00 0.06 -0.04 2.71 2.05 2wbjH1 ASP 179 HB3 -0.14 0.03 0.13 -0.04 2.70 2.68 2wbjH1 HIS 180 H 0.12 0.44 -0.52 -0.55 8.41 7.90 2wbjH1 HIS 180 HA -0.47 0.24 0.85 -0.75 4.63 4.49 2wbjH1 HIS 180 HB2 -0.26 0.11 0.11 -0.04 3.26 3.18 2wbjH1 HIS 180 HB3 -0.83 -0.04 0.07 -0.04 3.20 2.35 2wbjH1 HIS 180 HD2 0.25 0.22 -0.41 -0.04 6.97 6.99 2wbjH1 HIS 180 HE1 0.14 0.22 0.14 -0.04 7.75 8.21 2wbjH1 VAL 181 H -0.15 0.31 0.07 -0.55 8.24 7.92 2wbjH1 VAL 181 HA -0.16 0.49 1.07 -0.75 4.13 4.77 2wbjH1 VAL 181 HB -0.23 -0.07 -0.10 -0.04 2.12 1.69 2wbjH1 VAL 181 HG13 -0.56 -0.01 -0.31 -0.04 0.97 0.05 2wbjH1 VAL 181 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.62 2wbjH1 GLU 182 H -0.06 0.42 0.19 -0.55 8.60 8.60 2wbjH1 GLU 182 HA 0.06 0.08 0.27 -0.75 4.29 3.95 2wbjH1 GLU 182 HB2 0.14 0.00 -0.01 -0.04 2.09 2.18 2wbjH1 GLU 182 HB3 0.19 0.10 0.19 -0.04 1.99 2.43 2wbjH1 GLU 182 HG2 0.20 0.02 -0.20 -0.04 2.34 2.31 2wbjH1 GLU 182 HG3 0.15 -0.08 0.05 -0.04 2.34 2.42 2wbjH1 LEU 183 H 0.02 0.17 0.05 -0.55 8.37 8.08 2wbjH1 LEU 183 HA -0.06 0.31 0.82 -0.75 4.35 4.67 2wbjH1 LEU 183 HB2 -0.06 -0.01 -0.04 -0.04 1.64 1.49 2wbjH1 LEU 183 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2wbjH1 LEU 183 HG -0.22 0.08 -0.15 -0.04 1.64 1.32 2wbjH1 LEU 183 HD13 -0.11 -0.01 -0.28 -0.04 0.93 0.49 2wbjH1 LEU 183 HD23 -0.44 -0.02 -0.32 -0.04 0.89 0.07 2wbjH1 SER 184 H -0.03 0.62 0.34 -0.55 8.46 8.84 2wbjH1 SER 184 HA 0.07 0.10 0.80 -0.75 4.49 4.70 2wbjH1 SER 184 HB2 0.07 0.02 -0.08 -0.04 3.95 3.92 2wbjH1 SER 184 HB3 0.14 0.06 -0.11 -0.04 3.93 3.97 2wbjH1 TRP 185 H 0.23 0.18 0.15 -0.55 7.97 7.99 2wbjH1 TRP 185 HA 0.17 0.23 0.93 -0.75 4.62 5.19 2wbjH1 TRP 185 HB2 -0.05 0.09 0.12 -0.04 3.23 3.36 2wbjH1 TRP 185 HB3 0.05 -0.03 -0.05 -0.04 3.23 3.16 2wbjH1 TRP 185 HD1 0.02 0.04 -0.12 -0.04 7.22 7.12 2wbjH1 TRP 185 HE1 0.03 -0.02 -0.40 -0.04 10.20 9.76 2wbjH1 TRP 185 HE3 0.11 0.03 -0.18 -0.04 7.59 7.51 2wbjH1 TRP 185 HZ2 0.03 0.13 -0.33 -0.04 7.44 7.22 2wbjH1 TRP 185 HZ3 0.04 -0.00 -0.26 -0.04 7.13 6.87 2wbjH1 TRP 185 HH2 0.01 -0.00 -0.44 -0.04 7.19 6.71 2wbjH1 TRP 186 H 0.50 0.66 0.32 -0.55 7.97 8.92 2wbjH1 TRP 186 HA 0.06 0.11 0.88 -0.75 4.62 4.91 2wbjH1 TRP 186 HB2 0.01 -0.00 0.02 -0.04 3.23 3.22 2wbjH1 TRP 186 HB3 0.02 -0.02 -0.30 -0.04 3.23 2.90 2wbjH1 TRP 186 HD1 -0.03 0.16 -0.44 -0.04 7.22 6.87 2wbjH1 TRP 186 HE1 -0.02 0.00 -0.17 -0.04 10.20 9.97 2wbjH1 TRP 186 HE3 0.01 0.07 -0.52 -0.04 7.59 7.12 2wbjH1 TRP 186 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.34 2wbjH1 TRP 186 HZ3 0.01 0.10 0.04 -0.04 7.13 7.24 2wbjH1 TRP 186 HH2 0.02 0.00 -0.03 -0.04 7.19 7.14 2wbjH1 VAL 187 H 0.08 0.41 0.18 -0.55 8.24 8.37 2wbjH1 VAL 187 HA -0.05 0.35 1.18 -0.75 4.13 4.86 2wbjH1 VAL 187 HB 0.11 -0.07 -0.06 -0.04 2.12 2.06 2wbjH1 VAL 187 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.94 2wbjH1 VAL 187 HG23 -0.16 -0.00 -0.14 -0.04 0.95 0.60 2wbjH1 ASN 188 H -0.09 0.61 0.29 -0.55 8.53 8.79 2wbjH1 ASN 188 HA 0.02 0.05 0.40 -0.75 4.76 4.47 2wbjH1 ASN 188 HB2 0.01 0.05 -0.12 -0.04 2.88 2.79 2wbjH1 ASN 188 HB3 0.01 0.03 0.26 -0.04 2.79 3.05 2wbjH1 ASN 188 HD21 -0.07 0.27 0.24 -0.04 7.03 7.43 2wbjH1 ASN 188 HD22 -0.02 0.03 0.13 -0.04 7.74 7.84 2wbjH1 GLY 189 H 0.19 0.12 -0.33 -0.55 8.43 7.86 2wbjH1 GLY 189 HA2 0.16 -0.01 0.24 -0.51 4.01 3.88 2wbjH1 GLY 189 HA3 0.11 0.14 0.44 -0.51 4.01 4.19 2wbjH1 LYS 190 H 0.13 0.41 -0.51 -0.55 8.42 7.89 2wbjH1 LYS 190 HA 0.17 0.14 0.90 -0.75 4.32 4.77 2wbjH1 LYS 190 HB2 0.05 0.00 0.01 -0.04 1.87 1.89 2wbjH1 LYS 190 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.75 2wbjH1 LYS 190 HG2 -0.11 0.16 0.02 -0.04 1.46 1.49 2wbjH1 LYS 190 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.47 2wbjH1 LYS 190 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2wbjH1 LYS 190 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2wbjH1 LYS 190 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 2wbjH1 LYS 190 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 2wbjH1 GLU 191 H -0.62 0.13 0.14 -0.55 8.60 7.70 2wbjH1 GLU 191 HA -0.68 0.10 0.91 -0.75 4.29 3.87 2wbjH1 GLU 191 HB2 -1.37 0.19 0.09 -0.04 2.09 0.96 2wbjH1 GLU 191 HB3 -3.17 -0.03 0.04 -0.04 1.99 -1.20 2wbjH1 GLU 191 HG2 -0.65 -0.05 0.05 -0.04 2.34 1.66 2wbjH1 GLU 191 HG3 -0.71 -0.04 -0.25 -0.04 2.34 1.30 2wbjH1 VAL 192 H -0.29 0.41 0.21 -0.55 8.24 8.02 2wbjH1 VAL 192 HA -0.26 0.21 0.97 -0.75 4.13 4.29 2wbjH1 VAL 192 HB -0.10 -0.25 -0.05 -0.04 2.12 1.68 2wbjH1 VAL 192 HG13 -0.09 0.04 -0.10 -0.04 0.97 0.79 2wbjH1 VAL 192 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2wbjH1 HIS 193 H -0.13 0.21 0.15 -0.55 8.41 8.10 2wbjH1 HIS 193 HA -0.01 0.21 0.85 -0.75 4.63 4.93 2wbjH1 HIS 193 HB2 -0.04 0.02 0.07 -0.04 3.26 3.28 2wbjH1 HIS 193 HB3 -0.01 0.05 0.20 -0.04 3.20 3.39 2wbjH1 HIS 193 HD2 -0.06 0.01 -0.01 -0.04 6.97 6.86 2wbjH1 HIS 193 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.63 2wbjH1 SER 194 H -0.05 0.08 -0.09 -0.55 8.46 7.84 2wbjH1 SER 194 HA -0.01 0.17 0.02 -0.75 4.49 3.92 2wbjH1 SER 194 HB2 -0.07 0.01 0.10 -0.04 3.95 3.95 2wbjH1 SER 194 HB3 -0.04 0.06 0.16 -0.04 3.93 4.07 2wbjH1 GLY 195 H -0.06 0.09 -0.48 -0.55 8.43 7.44 2wbjH1 GLY 195 HA2 -0.07 0.10 0.20 -0.51 4.01 3.73 2wbjH1 GLY 195 HA3 -0.12 0.08 0.50 -0.51 4.01 3.96 2wbjH1 VAL 196 H -0.03 0.35 0.15 -0.55 8.24 8.17 2wbjH1 VAL 196 HA -0.15 0.25 0.65 -0.75 4.13 4.12 2wbjH1 VAL 196 HB 0.08 0.09 0.11 -0.04 2.12 2.36 2wbjH1 VAL 196 HG13 0.27 -0.01 -0.14 -0.04 0.97 1.05 2wbjH1 VAL 196 HG23 -0.07 -0.04 -0.23 -0.04 0.95 0.56 2wbjH1 SER 197 H 0.02 0.65 0.31 -0.55 8.46 8.90 2wbjH1 SER 197 HA 0.06 0.16 0.59 -0.75 4.49 4.54 2wbjH1 SER 197 HB2 0.01 0.08 0.07 -0.04 3.95 4.07 2wbjH1 SER 197 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2wbjH1 THR 198 H 0.11 0.22 0.07 -0.55 8.28 8.13 2wbjH1 THR 198 HA 0.14 0.13 1.07 -0.75 4.39 4.98 2wbjH1 THR 198 HB 0.10 0.02 0.09 -0.04 4.32 4.48 2wbjH1 THR 198 HG23 0.08 0.09 -0.07 -0.04 1.22 1.29 2wbjH1 ASP 199 H 0.09 0.26 0.14 -0.55 8.40 8.34 2wbjH1 ASP 199 HA 0.05 0.06 0.47 -0.75 4.63 4.45 2wbjH1 ASP 199 HB2 0.05 0.12 0.01 -0.04 2.71 2.85 2wbjH1 ASP 199 HB3 0.05 -0.03 0.10 -0.04 2.70 2.78 2wbjH1 PRO 200 HA 0.04 0.08 0.25 -0.51 4.44 4.30 2wbjH1 PRO 200 HB2 0.02 0.02 0.07 -0.04 2.28 2.34 2wbjH1 PRO 200 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 2wbjH1 PRO 200 HG2 0.02 0.01 0.12 -0.04 2.03 2.13 2wbjH1 PRO 200 HG3 0.02 0.05 0.15 -0.04 2.03 2.21 2wbjH1 PRO 200 HD2 0.03 0.08 0.21 -0.04 3.68 3.95 2wbjH1 PRO 200 HD3 0.03 0.07 0.28 -0.04 3.65 3.99 2wbjH1 GLN 201 H 0.04 0.11 -0.06 -0.55 8.47 8.01 2wbjH1 GLN 201 HA 0.05 0.23 0.91 -0.75 4.36 4.79 2wbjH1 GLN 201 HB2 0.03 -0.11 0.07 -0.04 2.15 2.11 2wbjH1 GLN 201 HB3 0.04 0.12 0.02 -0.04 2.02 2.17 2wbjH1 GLN 201 HG2 0.02 0.08 0.07 -0.04 2.40 2.54 2wbjH1 GLN 201 HG3 0.02 -0.06 -0.20 -0.04 2.39 2.11 2wbjH1 GLN 201 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2wbjH1 GLN 201 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2wbjH1 PRO 202 HA 0.11 0.10 0.62 -0.51 4.44 4.75 2wbjH1 PRO 202 HB2 0.13 -0.07 -0.03 -0.04 2.28 2.28 2wbjH1 PRO 202 HB3 0.23 -0.03 -0.08 -0.04 2.02 2.10 2wbjH1 PRO 202 HG2 -0.12 0.00 -0.09 -0.04 2.03 1.78 2wbjH1 PRO 202 HG3 0.03 0.04 -0.03 -0.04 2.03 2.04 2wbjH1 PRO 202 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 2wbjH1 PRO 202 HD3 0.07 0.20 0.13 -0.04 3.65 4.01 2wbjH1 LEU 203 H 0.11 0.49 0.31 -0.55 8.37 8.74 2wbjH1 LEU 203 HA 0.12 0.14 0.94 -0.75 4.35 4.79 2wbjH1 LEU 203 HB2 0.04 0.07 -0.05 -0.04 1.64 1.65 2wbjH1 LEU 203 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 2wbjH1 LEU 203 HG 0.06 0.05 0.15 -0.04 1.64 1.86 2wbjH1 LEU 203 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 2wbjH1 LEU 203 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.84 2wbjH1 LYS 204 H 0.10 0.15 0.10 -0.55 8.42 8.22 2wbjH1 LYS 204 HA -0.25 0.23 0.49 -0.75 4.32 4.04 2wbjH1 LYS 204 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2wbjH1 LYS 204 HB3 -0.11 -0.09 -0.26 -0.04 1.79 1.29 2wbjH1 LYS 204 HG2 -0.32 0.09 -0.09 -0.04 1.46 1.11 2wbjH1 LYS 204 HG3 0.17 -0.03 0.00 -0.04 1.46 1.56 2wbjH1 LYS 204 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 2wbjH1 LYS 204 HD3 -0.03 0.12 -0.07 -0.04 1.68 1.66 2wbjH1 LYS 204 HE2 0.24 -0.03 -0.02 -0.04 2.99 3.14 2wbjH1 LYS 204 HE3 0.11 -0.04 0.00 -0.04 2.99 3.02 2wbjH1 GLU 205 H -0.19 0.60 0.22 -0.55 8.60 8.67 2wbjH1 GLU 205 HA -0.06 0.14 0.61 -0.75 4.29 4.23 2wbjH1 GLU 205 HB2 -0.07 -0.01 0.06 -0.04 2.09 2.02 2wbjH1 GLU 205 HB3 -0.11 0.02 -0.05 -0.04 1.99 1.81 2wbjH1 GLU 205 HG2 -0.17 -0.01 -0.01 -0.04 2.34 2.11 2wbjH1 GLU 205 HG3 -0.12 -0.00 -0.26 -0.04 2.34 1.92 2wbjH1 GLN 206 H -0.13 0.12 -0.14 -0.55 8.47 7.77 2wbjH1 GLN 206 HA -0.06 0.24 0.68 -0.75 4.36 4.46 2wbjH1 GLN 206 HB2 -0.10 -0.05 0.18 -0.04 2.15 2.14 2wbjH1 GLN 206 HB3 -0.06 -0.10 0.15 -0.04 2.02 1.97 2wbjH1 GLN 206 HG2 -0.05 0.05 0.06 -0.04 2.40 2.42 2wbjH1 GLN 206 HG3 -0.08 0.03 -0.28 -0.04 2.39 2.02 2wbjH1 GLN 206 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.87 2wbjH1 GLN 206 HE22 -0.05 0.02 0.00 -0.04 7.69 7.63 2wbjH1 PRO 207 HA -0.03 0.08 0.16 -0.51 4.44 4.14 2wbjH1 PRO 207 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.21 2wbjH1 PRO 207 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 2wbjH1 PRO 207 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 2wbjH1 PRO 207 HG3 -0.02 0.23 -0.01 -0.04 2.03 2.19 2wbjH1 PRO 207 HD2 -0.03 0.05 0.02 -0.04 3.68 3.68 2wbjH1 PRO 207 HD3 -0.04 0.28 -0.49 -0.04 3.65 3.36 2wbjH1 ALA 208 H -0.02 0.05 -0.26 -0.55 8.40 7.63 2wbjH1 ALA 208 HA -0.01 0.08 0.44 -0.75 4.34 4.10 2wbjH1 ALA 208 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 2wbjH1 LEU 209 H -0.04 0.34 -0.22 -0.55 8.37 7.91 2wbjH1 LEU 209 HA -0.02 -0.03 0.29 -0.75 4.35 3.83 2wbjH1 LEU 209 HB2 -0.05 -0.02 0.13 -0.04 1.64 1.66 2wbjH1 LEU 209 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.54 2wbjH1 LEU 209 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 2wbjH1 LEU 209 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.68 2wbjH1 LEU 209 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2wbjH1 ASN 210 H -0.01 0.08 0.20 -0.55 8.53 8.25 2wbjH1 ASN 210 HA 0.03 0.13 0.32 -0.75 4.76 4.49 2wbjH1 ASN 210 HB2 0.02 0.00 0.19 -0.04 2.88 3.04 2wbjH1 ASN 210 HB3 0.02 -0.06 0.09 -0.04 2.79 2.79 2wbjH1 ASN 210 HD21 0.05 -0.01 0.04 -0.04 7.03 7.06 2wbjH1 ASN 210 HD22 0.03 0.00 0.07 -0.04 7.74 7.80 2wbjH1 ASP 211 H -0.04 -0.02 -0.35 -0.55 8.40 7.44 2wbjH1 ASP 211 HA 0.10 0.25 0.74 -0.75 4.63 4.97 2wbjH1 ASP 211 HB2 -0.24 0.05 0.15 -0.04 2.71 2.62 2wbjH1 ASP 211 HB3 0.09 0.03 -0.05 -0.04 2.70 2.73 2wbjH1 SER 212 H -0.10 0.44 -0.10 -0.55 8.46 8.15 2wbjH1 SER 212 HA -0.17 -0.01 0.46 -0.75 4.49 4.02 2wbjH1 SER 212 HB2 -0.15 -0.15 0.18 -0.04 3.95 3.79 2wbjH1 SER 212 HB3 -0.13 0.35 0.13 -0.04 3.93 4.24 2wbjH1 ARG 213 H -0.20 0.00 0.12 -0.55 8.46 7.82 2wbjH1 ARG 213 HA -0.08 0.28 0.48 -0.75 4.34 4.26 2wbjH1 ARG 213 HB2 -0.20 -0.09 0.05 -0.04 1.90 1.62 2wbjH1 ARG 213 HB3 -0.18 -0.07 -0.08 -0.04 1.80 1.43 2wbjH1 ARG 213 HG2 0.01 0.02 -0.68 -0.04 1.67 0.98 2wbjH1 ARG 213 HG3 0.00 0.06 -0.18 -0.04 1.67 1.52 2wbjH1 ARG 213 HD2 -0.72 0.17 -0.08 -0.04 3.22 2.56 2wbjH1 ARG 213 HD3 -0.50 -0.05 -0.06 -0.04 3.22 2.58 2wbjH1 TYR 214 H -0.38 0.50 0.26 -0.55 8.29 8.12 2wbjH1 TYR 214 HA -0.24 0.20 0.90 -0.75 4.56 4.67 2wbjH1 TYR 214 HB2 -1.30 0.09 -0.01 -0.04 3.06 1.79 2wbjH1 TYR 214 HB3 -0.41 -0.05 -0.07 -0.04 2.98 2.41 2wbjH1 TYR 214 HD2 -0.11 0.08 -0.26 -0.04 7.15 6.82 2wbjH1 TYR 214 HE2 -0.00 -0.05 -0.09 -0.04 6.85 6.66 2wbjH1 SER 215 H -0.01 0.51 0.30 -0.55 8.46 8.71 2wbjH1 SER 215 HA 0.21 0.25 0.67 -0.75 4.49 4.87 2wbjH1 SER 215 HB2 0.08 0.02 -0.01 -0.04 3.95 3.99 2wbjH1 SER 215 HB3 0.07 -0.05 0.25 -0.04 3.93 4.16 2wbjH1 LEU 216 H 0.31 0.75 0.36 -0.55 8.37 9.25 2wbjH1 LEU 216 HA 0.15 0.13 0.89 -0.75 4.35 4.77 2wbjH1 LEU 216 HB2 0.44 -0.04 -0.17 -0.04 1.64 1.83 2wbjH1 LEU 216 HB3 0.15 -0.06 -0.02 -0.04 1.64 1.66 2wbjH1 LEU 216 HG 0.16 0.02 -0.10 -0.04 1.64 1.68 2wbjH1 LEU 216 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 2wbjH1 LEU 216 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 2wbjH1 SER 217 H 0.10 0.21 0.22 -0.55 8.46 8.44 2wbjH1 SER 217 HA 0.10 0.26 0.98 -0.75 4.49 5.08 2wbjH1 SER 217 HB2 0.10 0.12 0.21 -0.04 3.95 4.33 2wbjH1 SER 217 HB3 0.08 -0.04 -0.04 -0.04 3.93 3.89 2wbjH1 SER 218 H 0.17 0.58 0.37 -0.55 8.46 9.04 2wbjH1 SER 218 HA 0.20 0.23 0.64 -0.75 4.49 4.80 2wbjH1 SER 218 HB2 0.15 0.05 -0.10 -0.04 3.95 4.01 2wbjH1 SER 218 HB3 0.32 -0.11 -0.09 -0.04 3.93 4.02 2wbjH1 ARG 219 H 0.19 0.75 0.33 -0.55 8.46 9.18 2wbjH1 ARG 219 HA 0.17 0.25 1.11 -0.75 4.34 5.12 2wbjH1 ARG 219 HB2 -0.07 -0.01 -0.07 -0.04 1.90 1.70 2wbjH1 ARG 219 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2wbjH1 ARG 219 HG2 0.06 0.16 0.22 -0.04 1.67 2.07 2wbjH1 ARG 219 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 2wbjH1 ARG 219 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.12 2wbjH1 ARG 219 HD3 0.07 -0.03 -0.21 -0.04 3.22 3.01 2wbjH1 LEU 220 H -0.77 0.37 0.13 -0.55 8.37 7.56 2wbjH1 LEU 220 HA -0.66 0.18 0.81 -0.75 4.35 3.92 2wbjH1 LEU 220 HB2 -3.43 -0.04 -0.02 -0.04 1.64 -1.89 2wbjH1 LEU 220 HB3 -1.15 -0.04 0.09 -0.04 1.64 0.50 2wbjH1 LEU 220 HG -0.85 -0.01 -0.12 -0.04 1.64 0.61 2wbjH1 LEU 220 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.64 2wbjH1 LEU 220 HD23 -0.29 -0.00 -0.25 -0.04 0.89 0.31 2wbjH1 ARG 221 H -0.27 0.68 0.10 -0.55 8.46 8.43 2wbjH1 ARG 221 HA -0.23 0.37 1.08 -0.75 4.34 4.82 2wbjH1 ARG 221 HB2 -0.15 -0.06 -0.09 -0.04 1.90 1.56 2wbjH1 ARG 221 HB3 -0.12 0.02 0.17 -0.04 1.80 1.83 2wbjH1 ARG 221 HG2 -0.10 -0.01 -0.23 -0.04 1.67 1.28 2wbjH1 ARG 221 HG3 -0.13 -0.05 -0.41 -0.04 1.67 1.04 2wbjH1 ARG 221 HD2 -0.08 0.00 -0.09 -0.04 3.22 3.01 2wbjH1 ARG 221 HD3 -0.07 0.00 -0.08 -0.04 3.22 3.03 2wbjH1 VAL 222 H -0.16 0.21 0.05 -0.55 8.24 7.79 2wbjH1 VAL 222 HA -0.11 0.16 0.57 -0.75 4.13 4.01 2wbjH1 VAL 222 HB -0.16 0.00 -0.05 -0.04 2.12 1.87 2wbjH1 VAL 222 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.62 2wbjH1 VAL 222 HG23 -0.23 -0.00 0.09 -0.04 0.95 0.76 2wbjH1 SER 223 H -0.05 0.15 0.09 -0.55 8.46 8.10 2wbjH1 SER 223 HA 0.07 0.00 0.39 -0.75 4.49 4.20 2wbjH1 SER 223 HB2 0.44 -0.39 0.02 -0.04 3.95 3.98 2wbjH1 SER 223 HB3 0.36 0.07 -0.43 -0.04 3.93 3.89 2wbjH1 ALA 224 H 0.10 0.05 0.16 -0.55 8.40 8.16 2wbjH1 ALA 224 HA 0.12 0.18 0.09 -0.75 4.34 3.97 2wbjH1 ALA 224 HB3 0.06 0.14 -0.05 -0.04 1.41 1.52 2wbjH1 THR 225 H 0.11 0.17 0.15 -0.55 8.28 8.17 2wbjH1 THR 225 HA 0.10 0.16 0.45 -0.75 4.39 4.35 2wbjH1 THR 225 HB 0.09 0.07 -0.04 -0.04 4.32 4.40 2wbjH1 THR 225 HG23 0.06 0.03 0.05 -0.04 1.22 1.32 2wbjH1 PHE 226 H 0.30 -0.07 -0.28 -0.55 8.34 7.73 2wbjH1 PHE 226 HA 0.10 0.14 0.30 -0.75 4.62 4.41 2wbjH1 PHE 226 HB2 0.09 -0.02 0.04 -0.04 3.15 3.22 2wbjH1 PHE 226 HB3 0.15 -0.03 -0.07 -0.04 3.06 3.07 2wbjH1 PHE 226 HD2 0.23 0.02 -0.20 -0.04 7.28 7.30 2wbjH1 PHE 226 HE2 0.12 0.01 -0.10 -0.04 7.38 7.37 2wbjH1 PHE 226 HZ -0.04 0.02 -0.09 -0.04 7.32 7.18 2wbjH1 TRP 227 H 0.45 0.12 -0.29 -0.55 7.97 7.71 2wbjH1 TRP 227 HA 0.17 0.08 0.46 -0.75 4.62 4.57 2wbjH1 TRP 227 HB2 -0.05 0.05 0.02 -0.04 3.23 3.21 2wbjH1 TRP 227 HB3 0.04 0.11 -0.02 -0.04 3.23 3.31 2wbjH1 TRP 227 HD1 0.01 0.05 -0.17 -0.04 7.22 7.07 2wbjH1 TRP 227 HE1 0.02 0.02 -0.08 -0.04 10.20 10.12 2wbjH1 TRP 227 HE3 -0.54 -0.01 -0.06 -0.04 7.59 6.94 2wbjH1 TRP 227 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 2wbjH1 TRP 227 HZ3 -0.15 -0.06 -0.23 -0.04 7.13 6.66 2wbjH1 TRP 227 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.19 2wbjH1 GLN 228 H 0.10 0.22 -0.74 -0.55 8.47 7.50 2wbjH1 GLN 228 HA -0.32 -0.07 0.30 -0.75 4.36 3.51 2wbjH1 GLN 228 HB2 0.06 0.05 0.10 -0.04 2.15 2.31 2wbjH1 GLN 228 HB3 -0.00 0.00 0.17 -0.04 2.02 2.15 2wbjH1 GLN 228 HG2 0.09 -0.05 -0.06 -0.04 2.40 2.34 2wbjH1 GLN 228 HG3 0.29 0.02 -0.12 -0.04 2.39 2.54 2wbjH1 GLN 228 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 2wbjH1 GLN 228 HE22 0.16 -0.02 -0.06 -0.04 7.69 7.73 2wbjH1 ASN 229 H -0.15 0.28 -0.49 -0.55 8.53 7.62 2wbjH1 ASN 229 HA -0.09 0.29 0.59 -0.75 4.76 4.79 2wbjH1 ASN 229 HB2 -0.06 -0.00 0.10 -0.04 2.88 2.88 2wbjH1 ASN 229 HB3 -0.06 0.06 -0.02 -0.04 2.79 2.72 2wbjH1 ASN 229 HD21 -0.39 -0.06 0.06 -0.04 7.03 6.60 2wbjH1 ASN 229 HD22 -0.19 0.14 0.09 -0.04 7.74 7.74 2wbjH1 PRO 230 HA -0.02 0.17 0.13 -0.51 4.44 4.21 2wbjH1 PRO 230 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.17 2wbjH1 PRO 230 HB3 -0.05 0.14 0.08 -0.04 2.02 2.15 2wbjH1 PRO 230 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.94 2wbjH1 PRO 230 HG3 -0.08 0.30 -0.05 -0.04 2.03 2.16 2wbjH1 PRO 230 HD2 -0.05 0.05 0.09 -0.04 3.68 3.73 2wbjH1 PRO 230 HD3 -0.07 0.20 0.15 -0.04 3.65 3.90 2wbjH1 ARG 231 H -0.03 0.04 -0.64 -0.55 8.46 7.27 2wbjH1 ARG 231 HA 0.11 0.13 0.57 -0.75 4.34 4.40 2wbjH1 ARG 231 HB2 -0.04 -0.01 -0.03 -0.04 1.90 1.79 2wbjH1 ARG 231 HB3 0.01 -0.00 0.07 -0.04 1.80 1.83 2wbjH1 ARG 231 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 2wbjH1 ARG 231 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.50 2wbjH1 ARG 231 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2wbjH1 ARG 231 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2wbjH1 ASN 232 H -0.06 0.38 -0.04 -0.55 8.53 8.26 2wbjH1 ASN 232 HA -0.22 0.07 0.66 -0.75 4.76 4.51 2wbjH1 ASN 232 HB2 -0.23 0.14 0.17 -0.04 2.88 2.92 2wbjH1 ASN 232 HB3 -0.74 -0.07 -0.05 -0.04 2.79 1.89 2wbjH1 ASN 232 HD21 -0.31 -0.01 -0.07 -0.04 7.03 6.59 2wbjH1 ASN 232 HD22 -0.22 0.06 -0.19 -0.04 7.74 7.34 2wbjH1 HIS 233 H -0.37 0.09 0.19 -0.55 8.41 7.78 2wbjH1 HIS 233 HA -0.98 0.27 1.02 -0.75 4.63 4.18 2wbjH1 HIS 233 HB2 -1.20 0.11 -0.03 -0.04 3.26 2.11 2wbjH1 HIS 233 HB3 -0.43 -0.13 0.22 -0.04 3.20 2.81 2wbjH1 HIS 233 HD2 -0.18 -0.18 -0.07 -0.04 6.97 6.49 2wbjH1 HIS 233 HE1 -0.13 -0.02 -0.07 -0.04 7.75 7.49 2wbjH1 PHE 234 H -0.31 0.45 0.21 -0.55 8.34 8.14 2wbjH1 PHE 234 HA -0.05 0.20 0.90 -0.75 4.62 4.91 2wbjH1 PHE 234 HB2 0.08 -0.03 -0.02 -0.04 3.15 3.15 2wbjH1 PHE 234 HB3 0.19 -0.02 -0.07 -0.04 3.06 3.13 2wbjH1 PHE 234 HD2 0.12 0.02 -0.19 -0.04 7.28 7.19 2wbjH1 PHE 234 HE2 0.22 0.03 -0.14 -0.04 7.38 7.46 2wbjH1 PHE 234 HZ 0.32 0.02 -0.24 -0.04 7.32 7.38 2wbjH1 ARG 235 H 0.25 0.35 0.28 -0.55 8.46 8.78 2wbjH1 ARG 235 HA -0.04 0.19 1.06 -0.75 4.34 4.80 2wbjH1 ARG 235 HB2 -0.24 0.00 -0.22 -0.04 1.90 1.40 2wbjH1 ARG 235 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 2wbjH1 ARG 235 HG2 -0.08 0.11 -0.32 -0.04 1.67 1.33 2wbjH1 ARG 235 HG3 -0.06 -0.01 -0.15 -0.04 1.67 1.41 2wbjH1 ARG 235 HD2 -0.13 -0.04 -0.15 -0.04 3.22 2.85 2wbjH1 ARG 235 HD3 -0.31 -0.02 -0.26 -0.04 3.22 2.58 2wbjH1 CYS 236 H -0.11 0.62 0.28 -0.55 8.50 8.74 2wbjH1 CYS 236 HA -0.49 0.14 0.93 -0.75 4.58 4.40 2wbjH1 CYS 236 HB2 -0.90 -0.05 -0.06 -0.04 2.97 1.91 2wbjH1 CYS 236 HB3 -0.32 -0.02 0.04 -0.04 2.97 2.64 2wbjH1 GLN 237 H -0.15 0.50 0.24 -0.55 8.47 8.52 2wbjH1 GLN 237 HA -0.14 0.17 0.90 -0.75 4.36 4.54 2wbjH1 GLN 237 HB2 -0.15 -0.02 -0.17 -0.04 2.15 1.77 2wbjH1 GLN 237 HB3 0.14 0.01 0.10 -0.04 2.02 2.23 2wbjH1 GLN 237 HG2 -0.09 -0.01 -0.22 -0.04 2.40 2.03 2wbjH1 GLN 237 HG3 -0.18 0.02 -0.15 -0.04 2.39 2.03 2wbjH1 GLN 237 HE21 -0.70 -0.00 -0.11 -0.04 6.97 6.12 2wbjH1 GLN 237 HE22 -0.14 -0.00 -0.12 -0.04 7.69 7.38 2wbjH1 VAL 238 H -0.12 0.65 0.18 -0.55 8.24 8.40 2wbjH1 VAL 238 HA -0.10 0.20 1.01 -0.75 4.13 4.48 2wbjH1 VAL 238 HB -0.16 0.06 0.11 -0.04 2.12 2.09 2wbjH1 VAL 238 HG13 -0.24 -0.00 -0.27 -0.04 0.97 0.41 2wbjH1 VAL 238 HG23 -0.16 -0.02 -0.28 -0.04 0.95 0.45 2wbjH1 GLN 239 H -0.07 0.50 0.16 -0.55 8.47 8.52 2wbjH1 GLN 239 HA -0.17 0.12 0.83 -0.75 4.36 4.39 2wbjH1 GLN 239 HB2 -0.06 -0.03 0.08 -0.04 2.15 2.09 2wbjH1 GLN 239 HB3 -0.06 -0.03 0.19 -0.04 2.02 2.08 2wbjH1 GLN 239 HG2 -0.20 -0.04 -0.10 -0.04 2.40 2.01 2wbjH1 GLN 239 HG3 -0.91 0.07 -0.37 -0.04 2.39 1.14 2wbjH1 GLN 239 HE21 -0.23 -0.11 -0.24 -0.04 6.97 6.35 2wbjH1 GLN 239 HE22 -0.51 0.28 -0.05 -0.04 7.69 7.37 2wbjH1 PHE 240 H -0.13 0.77 0.48 -0.55 8.34 8.91 2wbjH1 PHE 240 HA -0.29 0.30 0.97 -0.75 4.62 4.85 2wbjH1 PHE 240 HB2 -0.21 -0.03 0.01 -0.04 3.15 2.88 2wbjH1 PHE 240 HB3 -0.18 -0.01 0.18 -0.04 3.06 3.01 2wbjH1 PHE 240 HD2 -0.11 0.03 -0.10 -0.04 7.28 7.06 2wbjH1 PHE 240 HE2 0.02 0.02 -0.31 -0.04 7.38 7.07 2wbjH1 PHE 240 HZ 0.07 0.12 -0.19 -0.04 7.32 7.27 2wbjH1 TYR 241 H -0.59 0.54 0.18 -0.55 8.29 7.87 2wbjH1 TYR 241 HA -0.40 0.04 0.96 -0.75 4.56 4.41 2wbjH1 TYR 241 HB2 -0.65 0.02 0.14 -0.04 3.06 2.52 2wbjH1 TYR 241 HB3 -0.26 -0.01 0.00 -0.04 2.98 2.68 2wbjH1 TYR 241 HD2 -0.55 0.10 -0.14 -0.04 7.15 6.51 2wbjH1 TYR 241 HE2 -0.06 -0.01 -0.16 -0.04 6.85 6.58 2wbjH1 GLY 242 H -0.37 0.02 -0.04 -0.55 8.43 7.50 2wbjH1 GLY 242 HA2 -0.28 0.17 0.74 -0.51 4.01 4.13 2wbjH1 GLY 242 HA3 -0.24 0.26 0.17 -0.51 4.01 3.69 2wbjH1 LEU 243 H -0.04 0.64 0.18 -0.55 8.37 8.60 2wbjH1 LEU 243 HA 0.02 0.02 0.35 -0.75 4.35 3.99 2wbjH1 LEU 243 HB2 -0.08 -0.01 -0.12 -0.04 1.64 1.39 2wbjH1 LEU 243 HB3 0.03 -0.03 0.05 -0.04 1.64 1.64 2wbjH1 LEU 243 HG -0.04 0.13 0.06 -0.04 1.64 1.75 2wbjH1 LEU 243 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.87 2wbjH1 LEU 243 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 2wbjH1 SER 244 H 0.03 0.08 0.21 -0.55 8.46 8.23 2wbjH1 SER 244 HA 0.01 0.16 0.69 -0.75 4.49 4.60 2wbjH1 SER 244 HB2 0.03 0.12 0.17 -0.04 3.95 4.23 2wbjH1 SER 244 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 2wbjH1 GLU 245 H 0.01 0.16 0.18 -0.55 8.60 8.41 2wbjH1 GLU 245 HA 0.01 0.17 0.50 -0.75 4.29 4.21 2wbjH1 GLU 245 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 2wbjH1 GLU 245 HB3 0.00 0.04 0.13 -0.04 1.99 2.12 2wbjH1 GLU 245 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 2wbjH1 GLU 245 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2wbjH1 ASN 246 H 0.02 -0.03 -0.29 -0.55 8.53 7.68 2wbjH1 ASN 246 HA 0.03 0.19 0.62 -0.75 4.76 4.85 2wbjH1 ASN 246 HB2 0.02 -0.04 0.04 -0.04 2.88 2.86 2wbjH1 ASN 246 HB3 0.03 -0.02 0.00 -0.04 2.79 2.76 2wbjH1 ASN 246 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2wbjH1 ASN 246 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2wbjH1 ASP 247 H 0.04 0.29 -0.44 -0.55 8.40 7.75 2wbjH1 ASP 247 HA 0.06 0.04 0.59 -0.75 4.63 4.57 2wbjH1 ASP 247 HB2 0.06 0.24 0.05 -0.04 2.71 3.03 2wbjH1 ASP 247 HB3 0.11 0.07 -0.01 -0.04 2.70 2.84 2wbjH1 GLU 248 H 0.09 0.06 0.16 -0.55 8.60 8.36 2wbjH1 GLU 248 HA 0.10 0.12 0.60 -0.75 4.29 4.35 2wbjH1 GLU 248 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 2wbjH1 GLU 248 HB3 0.07 -0.06 0.16 -0.04 1.99 2.11 2wbjH1 GLU 248 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 2wbjH1 GLU 248 HG3 0.03 0.01 -0.25 -0.04 2.34 2.09 2wbjH1 TRP 249 H 0.20 0.29 0.15 -0.55 7.97 8.06 2wbjH1 TRP 249 HA -0.00 0.01 0.46 -0.75 4.62 4.34 2wbjH1 TRP 249 HB2 0.00 0.08 -0.15 -0.04 3.23 3.13 2wbjH1 TRP 249 HB3 0.00 0.04 0.05 -0.04 3.23 3.28 2wbjH1 TRP 249 HD1 -0.00 0.05 -0.20 -0.04 7.22 7.02 2wbjH1 TRP 249 HE1 -0.02 0.48 -0.27 -0.04 10.20 10.35 2wbjH1 TRP 249 HE3 -0.01 0.06 0.04 -0.04 7.59 7.64 2wbjH1 TRP 249 HZ2 -0.09 -0.01 -0.14 -0.04 7.44 7.17 2wbjH1 TRP 249 HZ3 -0.05 0.28 0.01 -0.04 7.13 7.33 2wbjH1 TRP 249 HH2 -0.19 0.16 0.07 -0.04 7.19 7.19 2wbjH1 THR 250 H -0.77 0.02 0.12 -0.55 8.28 7.11 2wbjH1 THR 250 HA -0.11 0.28 0.94 -0.75 4.39 4.75 2wbjH1 THR 250 HB -0.16 0.00 0.05 -0.04 4.32 4.17 2wbjH1 THR 250 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 2wbjH1 GLN 251 H -1.41 -0.05 0.07 -0.55 8.47 6.54 2wbjH1 GLN 251 HA -0.26 0.07 0.56 -0.75 4.36 3.98 2wbjH1 GLN 251 HB2 -1.38 -0.01 0.10 -0.04 2.15 0.83 2wbjH1 GLN 251 HB3 -0.04 0.03 -0.04 -0.04 2.02 1.93 2wbjH1 GLN 251 HG2 -0.20 0.08 0.06 -0.04 2.40 2.30 2wbjH1 GLN 251 HG3 -0.18 -0.05 0.11 -0.04 2.39 2.24 2wbjH1 GLN 251 HE21 -0.22 -0.02 -0.03 -0.04 6.97 6.66 2wbjH1 GLN 251 HE22 -0.17 0.02 0.00 -0.04 7.69 7.49 2wbjH1 ASP 252 H -0.02 0.04 0.16 -0.55 8.40 8.03 2wbjH1 ASP 252 HA 0.06 0.13 0.53 -0.75 4.63 4.59 2wbjH1 ASP 252 HB2 0.04 -0.07 0.18 -0.04 2.71 2.81 2wbjH1 ASP 252 HB3 0.05 0.01 -0.01 -0.04 2.70 2.71 2wbjH1 ARG 253 H 0.16 -0.05 -0.03 -0.55 8.46 7.99 2wbjH1 ARG 253 HA 0.12 0.03 0.25 -0.75 4.34 3.98 2wbjH1 ARG 253 HB2 0.13 -0.00 0.11 -0.04 1.90 2.09 2wbjH1 ARG 253 HB3 0.14 -0.08 0.10 -0.04 1.80 1.92 2wbjH1 ARG 253 HG2 0.33 -0.14 -0.04 -0.04 1.67 1.78 2wbjH1 ARG 253 HG3 0.27 0.26 -0.33 -0.04 1.67 1.83 2wbjH1 ARG 253 HD2 0.17 -0.02 0.01 -0.04 3.22 3.34 2wbjH1 ARG 253 HD3 0.20 -0.08 0.01 -0.04 3.22 3.31 2wbjH1 ALA 254 H 0.06 0.03 0.11 -0.55 8.40 8.06 2wbjH1 ALA 254 HA 0.00 0.02 0.36 -0.75 4.34 3.97 2wbjH1 ALA 254 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2wbjH1 LYS 255 H -0.24 0.07 0.14 -0.55 8.42 7.84 2wbjH1 LYS 255 HA -1.76 0.11 0.49 -0.75 4.32 2.41 2wbjH1 LYS 255 HB2 -0.36 0.02 0.12 -0.04 1.87 1.61 2wbjH1 LYS 255 HB3 -0.29 -0.07 0.05 -0.04 1.79 1.43 2wbjH1 LYS 255 HG2 -0.43 -0.00 -0.21 -0.04 1.46 0.78 2wbjH1 LYS 255 HG3 -0.80 -0.01 -0.03 -0.04 1.46 0.58 2wbjH1 LYS 255 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2wbjH1 LYS 255 HD3 -0.10 -0.05 -0.08 -0.04 1.68 1.41 2wbjH1 LYS 255 HE2 -0.04 0.04 -0.20 -0.04 2.99 2.75 2wbjH1 LYS 255 HE3 0.07 -0.04 -0.25 -0.04 2.99 2.73 2wbjH1 PRO 256 HA -0.12 0.14 0.53 -0.51 4.44 4.48 2wbjH1 PRO 256 HB2 0.00 -0.14 0.13 -0.04 2.28 2.23 2wbjH1 PRO 256 HB3 -0.04 0.04 -0.05 -0.04 2.02 1.94 2wbjH1 PRO 256 HG2 -0.40 0.04 0.11 -0.04 2.03 1.74 2wbjH1 PRO 256 HG3 -0.48 0.16 0.13 -0.04 2.03 1.79 2wbjH1 PRO 256 HD2 -1.11 -0.00 0.11 -0.04 3.68 2.63 2wbjH1 PRO 256 HD3 -2.09 0.14 0.24 -0.04 3.65 1.90 2wbjH1 VAL 257 H -0.14 0.48 -0.30 -0.55 8.24 7.73 2wbjH1 VAL 257 HA -0.07 0.22 0.45 -0.75 4.13 3.98 2wbjH1 VAL 257 HB -0.05 0.00 -0.11 -0.04 2.12 1.92 2wbjH1 VAL 257 HG13 -0.04 0.03 0.03 -0.04 0.97 0.94 2wbjH1 VAL 257 HG23 -0.11 0.05 -0.06 -0.04 0.95 0.79 2wbjH1 THR 258 H -0.07 0.25 0.01 -0.55 8.28 7.91 2wbjH1 THR 258 HA -0.21 0.10 0.59 -0.75 4.39 4.12 2wbjH1 THR 258 HB -0.21 -0.12 0.32 -0.04 4.32 4.27 2wbjH1 THR 258 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.17 2wbjH1 GLN 259 H -0.08 0.45 0.35 -0.55 8.47 8.64 2wbjH1 GLN 259 HA -0.07 0.07 0.70 -0.75 4.36 4.30 2wbjH1 GLN 259 HB2 -0.04 -0.07 0.02 -0.04 2.15 2.02 2wbjH1 GLN 259 HB3 -0.02 0.09 -0.40 -0.04 2.02 1.65 2wbjH1 GLN 259 HG2 0.14 0.04 -0.03 -0.04 2.40 2.51 2wbjH1 GLN 259 HG3 -0.01 -0.07 -0.34 -0.04 2.39 1.93 2wbjH1 GLN 259 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.85 2wbjH1 GLN 259 HE22 0.05 0.48 -0.05 -0.04 7.69 8.12 2wbjH1 ILE 260 H -0.08 0.19 0.13 -0.55 8.25 7.94 2wbjH1 ILE 260 HA -0.10 0.27 0.97 -0.75 4.18 4.56 2wbjH1 ILE 260 HB -0.10 -0.02 0.14 -0.04 1.89 1.86 2wbjH1 ILE 260 HG12 -0.10 0.00 -0.10 -0.04 1.49 1.25 2wbjH1 ILE 260 HG13 -0.12 -0.00 -0.28 -0.04 1.21 0.76 2wbjH1 ILE 260 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 2wbjH1 ILE 260 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.69 2wbjH1 VAL 261 H -0.09 0.51 0.21 -0.55 8.24 8.32 2wbjH1 VAL 261 HA -0.08 0.17 1.06 -0.75 4.13 4.53 2wbjH1 VAL 261 HB -0.08 -0.02 0.02 -0.04 2.12 1.99 2wbjH1 VAL 261 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 2wbjH1 VAL 261 HG23 -0.12 0.07 0.07 -0.04 0.95 0.93 2wbjH1 SER 262 H -0.08 0.25 0.22 -0.55 8.46 8.30 2wbjH1 SER 262 HA -0.12 0.23 1.03 -0.75 4.49 4.88 2wbjH1 SER 262 HB2 -0.10 0.03 -0.09 -0.04 3.95 3.75 2wbjH1 SER 262 HB3 -0.14 -0.05 -0.15 -0.04 3.93 3.55 2wbjH1 ALA 263 H -0.12 0.55 0.30 -0.55 8.40 8.58 2wbjH1 ALA 263 HA -0.04 0.17 0.78 -0.75 4.34 4.50 2wbjH1 ALA 263 HB3 -0.09 0.07 -0.07 -0.04 1.41 1.28 2wbjH1 GLU 264 H 0.02 0.22 0.22 -0.55 8.60 8.52 2wbjH1 GLU 264 HA -0.04 0.18 1.16 -0.75 4.29 4.84 2wbjH1 GLU 264 HB2 -0.05 0.13 0.10 -0.04 2.09 2.23 2wbjH1 GLU 264 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.88 2wbjH1 GLU 264 HG2 0.10 -0.07 0.07 -0.04 2.34 2.40 2wbjH1 GLU 264 HG3 0.26 0.01 -0.05 -0.04 2.34 2.52 2wbjH1 ALA 265 H -0.05 0.72 0.37 -0.55 8.40 8.89 2wbjH1 ALA 265 HA 0.27 0.15 0.65 -0.75 4.34 4.66 2wbjH1 ALA 265 HB3 0.28 -0.01 -0.03 -0.04 1.41 1.62 2wbjH1 TRP 266 H 0.43 0.23 0.19 -0.55 7.97 8.28 2wbjH1 TRP 266 HA 0.20 0.16 0.91 -0.75 4.62 5.13 2wbjH1 TRP 266 HB2 0.03 -0.06 0.05 -0.04 3.23 3.22 2wbjH1 TRP 266 HB3 0.00 0.17 0.12 -0.04 3.23 3.48 2wbjH1 TRP 266 HD1 0.11 -0.09 -0.33 -0.04 7.22 6.87 2wbjH1 TRP 266 HE1 0.16 -0.04 -0.10 -0.04 10.20 10.18 2wbjH1 TRP 266 HE3 0.02 0.23 -0.03 -0.04 7.59 7.76 2wbjH1 TRP 266 HZ2 -0.04 -0.04 -0.04 -0.04 7.44 7.29 2wbjH1 TRP 266 HZ3 -0.01 0.05 -0.09 -0.04 7.13 7.03 2wbjH1 TRP 266 HH2 -0.12 -0.04 -0.03 -0.04 7.19 6.96 2wbjH1 GLY 267 H 0.16 0.41 0.19 -0.55 8.43 8.64 2wbjH1 GLY 267 HA2 -1.25 0.04 0.50 -0.51 4.01 2.79 2wbjH1 GLY 267 HA3 -0.28 0.12 0.20 -0.51 4.01 3.55 2wbjH1 ARG 268 H -1.14 0.26 0.08 -0.55 8.46 7.11 2wbjH1 ARG 268 HA -0.19 0.23 0.64 -0.75 4.34 4.26 2wbjH1 ARG 268 HB2 -0.23 -0.01 0.03 -0.04 1.90 1.66 2wbjH1 ARG 268 HB3 -0.05 -0.02 0.03 -0.04 1.80 1.73 2wbjH1 ARG 268 HG2 -0.06 0.08 -0.16 -0.04 1.67 1.50 2wbjH1 ARG 268 HG3 -0.17 0.06 -0.08 -0.04 1.67 1.43 2wbjH1 ARG 268 HD2 0.38 -0.01 -0.02 -0.04 3.22 3.53 2wbjH1 ARG 268 HD3 0.14 -0.03 -0.01 -0.04 3.22 3.28