============================================================================= 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 15 1.000 -31.870 11.327 10.111 -99.200 -91.000 TRP 16 1.040 -21.959 14.392 13.249 -99.200 -91.000 TRP6 16 1.020 -20.365 13.926 11.576 -99.200 -91.000 PHE 27 1.000 -37.081 19.222 19.768 -99.200 -91.000 PHE 31 1.000 -38.500 15.012 4.795 -99.200 -91.000 TRP 39 1.040 -43.437 18.958 8.593 -99.200 -91.000 TRP6 39 1.020 -44.874 20.308 7.290 -99.200 -91.000 PHE 41 1.000 -49.428 20.472 18.435 -99.200 -91.000 HIS 58 0.900 -34.165 13.517 29.656 -99.200 -91.000 TYR 61 0.840 -34.670 15.324 24.372 -99.200 -91.000 PHE 91 1.000 -48.950 1.524 33.128 -99.200 -91.000 HIS 110 0.900 -42.557 6.620 12.791 -99.200 -91.000 PHE 118 1.000 -52.584 10.053 11.208 -99.200 -91.000 TRP 119 1.040 -56.499 13.058 11.151 -99.200 -91.000 TRP6 119 1.020 -56.950 12.326 13.338 -99.200 -91.000 TYR 132 0.840 -64.301 -6.061 14.871 -99.200 -91.000 PHE 136 1.000 -58.175 -2.489 16.747 -99.200 -91.000 PHE 138 1.000 -53.366 2.867 13.196 -99.200 -91.000 TYR 149 0.840 -39.757 0.983 6.651 -99.200 -91.000 TYR 151 0.840 -41.555 -6.478 6.478 -99.200 -91.000 HIS 163 0.900 -57.041 -8.748 7.458 -99.200 -91.000 PHE 168 1.000 -46.636 -7.435 16.259 -99.200 -91.000 PHE 180 1.000 -41.760 -11.612 5.497 -99.200 -91.000 PHE 186 1.000 -45.571 -12.175 6.133 -99.200 -91.000 TRP 188 1.040 -42.820 -2.176 5.086 -99.200 -91.000 TRP6 188 1.020 -42.795 -0.482 3.440 -99.200 -91.000 PHE 193 1.000 -47.784 0.605 18.873 -99.200 -91.000 TRP 195 1.040 -53.447 1.926 24.064 -99.200 -91.000 TRP6 195 1.020 -51.331 1.306 23.222 -99.200 -91.000 PHE 200 1.000 -50.424 -0.059 26.697 -99.200 -91.000 TYR 212 0.840 -50.963 -2.853 37.112 -99.200 -91.000 PHE 223 1.000 -38.235 15.345 37.284 -99.200 -91.000 TYR 230 0.840 -39.816 6.448 33.419 -99.200 -91.000 TYR 240 0.840 -37.981 -6.428 21.004 -99.200 -91.000 PHE 256 1.000 -51.272 6.224 6.572 -99.200 -91.000 TRP 258 1.040 -44.815 5.186 8.732 -99.200 -91.000 TRP6 258 1.020 -43.336 3.339 8.773 -99.200 -91.000 TRP 264 1.040 -27.733 11.461 7.178 -99.200 -91.000 TRP6 264 1.020 -28.841 13.505 6.866 -99.200 -91.000 TYR 273 0.840 -30.004 7.266 -5.600 -99.200 -91.000 PHE 289 1.000 -29.869 12.552 0.184 -99.200 -91.000 HIS 293 0.900 -23.062 25.320 5.421 -99.200 -91.000 TYR 321 0.840 -20.675 -0.453 5.081 -99.200 -91.000 PHE 333 1.000 -20.639 15.013 19.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5sB1 VAL 1 HA 0.01 -0.08 0.24 -0.75 4.13 3.54 2x5sB1 VAL 1 HB 0.02 -0.02 -0.07 -0.04 2.12 2.01 2x5sB1 VAL 1 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2x5sB1 VAL 1 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 2x5sB1 MET 2 H 0.02 0.21 0.14 -0.55 8.47 8.30 2x5sB1 MET 2 HA 0.04 0.17 0.71 -0.75 4.52 4.69 2x5sB1 MET 2 HB2 0.04 0.06 -0.33 -0.04 2.15 1.88 2x5sB1 MET 2 HB3 0.06 -0.05 -0.08 -0.04 2.03 1.91 2x5sB1 MET 2 HG2 0.06 0.10 -0.09 -0.04 2.63 2.65 2x5sB1 MET 2 HG3 0.04 -0.02 0.01 -0.04 2.56 2.56 2x5sB1 MET 2 HE3 0.07 -0.02 -0.12 -0.04 2.10 1.99 2x5sB1 LYS 3 H 0.04 0.73 0.34 -0.55 8.42 8.97 2x5sB1 LYS 3 HA 0.05 0.27 1.01 -0.75 4.32 4.90 2x5sB1 LYS 3 HB2 0.05 -0.03 0.06 -0.04 1.87 1.92 2x5sB1 LYS 3 HB3 0.05 -0.09 -0.00 -0.04 1.79 1.70 2x5sB1 LYS 3 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.34 2x5sB1 LYS 3 HG3 0.06 0.15 -0.00 -0.04 1.46 1.62 2x5sB1 LYS 3 HD2 0.04 0.05 -0.05 -0.04 1.69 1.69 2x5sB1 LYS 3 HD3 0.05 -0.11 -0.10 -0.04 1.68 1.47 2x5sB1 LYS 3 HE2 0.05 0.02 -0.14 -0.04 2.99 2.87 2x5sB1 LYS 3 HE3 0.05 0.08 -0.02 -0.04 2.99 3.06 2x5sB1 ALA 4 H 0.07 0.94 0.42 -0.55 8.40 9.29 2x5sB1 ALA 4 HA 0.03 0.17 1.07 -0.75 4.34 4.86 2x5sB1 ALA 4 HB3 0.11 -0.02 0.02 -0.04 1.41 1.48 2x5sB1 LEU 5 H -0.00 0.98 0.33 -0.55 8.37 9.13 2x5sB1 LEU 5 HA 0.05 0.26 0.97 -0.75 4.35 4.88 2x5sB1 LEU 5 HB2 0.04 0.05 -0.19 -0.04 1.64 1.50 2x5sB1 LEU 5 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 2x5sB1 LEU 5 HG 0.07 -0.17 -0.20 -0.04 1.64 1.31 2x5sB1 LEU 5 HD13 0.08 0.06 -0.20 -0.04 0.93 0.83 2x5sB1 LEU 5 HD23 0.13 0.00 -0.17 -0.04 0.89 0.82 2x5sB1 ILE 6 H 0.05 0.84 0.31 -0.55 8.25 8.90 2x5sB1 ILE 6 HA 0.01 0.26 0.91 -0.75 4.18 4.61 2x5sB1 ILE 6 HB 0.03 -0.03 0.14 -0.04 1.89 2.00 2x5sB1 ILE 6 HG12 0.04 0.02 -0.16 -0.04 1.49 1.35 2x5sB1 ILE 6 HG13 0.09 0.04 -0.14 -0.04 1.21 1.16 2x5sB1 ILE 6 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 2x5sB1 ILE 6 HD13 0.14 -0.00 -0.15 -0.04 0.88 0.83 2x5sB1 LEU 7 H 0.01 0.55 0.20 -0.55 8.37 8.59 2x5sB1 LEU 7 HA 0.06 0.20 0.87 -0.75 4.35 4.73 2x5sB1 LEU 7 HB2 0.05 -0.08 0.10 -0.04 1.64 1.67 2x5sB1 LEU 7 HB3 0.08 -0.08 -0.00 -0.04 1.64 1.61 2x5sB1 LEU 7 HG 0.08 0.10 -0.13 -0.04 1.64 1.64 2x5sB1 LEU 7 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.97 2x5sB1 LEU 7 HD23 0.12 0.03 -0.25 -0.04 0.89 0.75 2x5sB1 ALA 8 H 0.05 0.66 0.17 -0.55 8.40 8.73 2x5sB1 ALA 8 HA -0.05 -0.02 0.93 -0.75 4.34 4.44 2x5sB1 ALA 8 HB3 -0.08 0.03 -0.03 -0.04 1.41 1.30 2x5sB1 GLY 9 H 0.03 0.13 0.04 -0.55 8.43 8.08 2x5sB1 GLY 9 HA2 0.19 0.19 0.90 -0.51 4.01 4.78 2x5sB1 GLY 9 HA3 0.14 0.01 0.32 -0.51 4.01 3.96 2x5sB1 GLY 10 H -0.06 0.03 -0.03 -0.55 8.43 7.83 2x5sB1 GLY 10 HA2 0.04 0.11 0.12 -0.51 4.01 3.77 2x5sB1 GLY 10 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 2x5sB1 SER 11 H 0.04 0.28 0.21 -0.55 8.46 8.44 2x5sB1 SER 11 HA 0.03 0.23 0.88 -0.75 4.49 4.87 2x5sB1 SER 11 HB2 0.06 0.05 0.20 -0.04 3.95 4.21 2x5sB1 SER 11 HB3 0.05 -0.18 0.09 -0.04 3.93 3.85 2x5sB1 GLY 12 H 0.02 0.24 0.10 -0.55 8.43 8.24 2x5sB1 GLY 12 HA2 0.08 0.14 0.54 -0.51 4.01 4.26 2x5sB1 GLY 12 HA3 0.05 0.21 0.22 -0.51 4.01 3.98 2x5sB1 GLU 13 H 0.08 -0.01 -0.76 -0.55 8.60 7.36 2x5sB1 GLU 13 HA 0.12 0.10 0.11 -0.75 4.29 3.87 2x5sB1 GLU 13 HB2 0.06 0.05 0.04 -0.04 2.09 2.19 2x5sB1 GLU 13 HB3 0.06 0.03 0.05 -0.04 1.99 2.09 2x5sB1 GLU 13 HG2 0.07 0.02 0.04 -0.04 2.34 2.42 2x5sB1 GLU 13 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 2x5sB1 ARG 14 H 0.06 0.18 -0.20 -0.55 8.46 7.96 2x5sB1 ARG 14 HA 0.01 0.02 0.45 -0.75 4.34 4.07 2x5sB1 ARG 14 HB2 -0.20 0.13 0.15 -0.04 1.90 1.94 2x5sB1 ARG 14 HB3 -0.26 -0.05 0.29 -0.04 1.80 1.74 2x5sB1 ARG 14 HG2 -0.00 -0.09 0.09 -0.04 1.67 1.63 2x5sB1 ARG 14 HG3 0.01 -0.05 0.12 -0.04 1.67 1.70 2x5sB1 ARG 14 HD2 -0.01 0.10 0.15 -0.04 3.22 3.42 2x5sB1 ARG 14 HD3 -0.07 -0.05 0.14 -0.04 3.22 3.20 2x5sB1 PHE 15 H 0.14 0.75 -0.41 -0.55 8.34 8.27 2x5sB1 PHE 15 HA -0.73 0.15 0.80 -0.75 4.62 4.09 2x5sB1 PHE 15 HB2 -0.22 0.06 0.08 -0.04 3.15 3.04 2x5sB1 PHE 15 HB3 -0.43 -0.07 0.13 -0.04 3.06 2.64 2x5sB1 PHE 15 HD2 -1.22 -0.03 -0.09 -0.04 7.28 5.90 2x5sB1 PHE 15 HE2 -0.41 0.11 -0.19 -0.04 7.38 6.84 2x5sB1 PHE 15 HZ -0.26 -0.02 -0.35 -0.04 7.32 6.65 2x5sB1 TRP 16 H 0.43 0.32 -0.20 -0.55 7.97 7.97 2x5sB1 TRP 16 HA 0.23 0.11 0.56 -0.75 4.62 4.77 2x5sB1 TRP 16 HB2 0.17 0.03 0.05 -0.04 3.23 3.45 2x5sB1 TRP 16 HB3 0.19 -0.01 0.01 -0.04 3.23 3.38 2x5sB1 TRP 16 HD1 0.25 0.10 -0.02 -0.04 7.22 7.51 2x5sB1 TRP 16 HE1 0.22 0.08 -0.07 -0.04 10.20 10.39 2x5sB1 TRP 16 HE3 0.14 -0.07 -0.34 -0.04 7.59 7.28 2x5sB1 TRP 16 HZ2 0.03 0.13 -0.03 -0.04 7.44 7.53 2x5sB1 TRP 16 HZ3 0.04 -0.05 -0.13 -0.04 7.13 6.95 2x5sB1 TRP 16 HH2 0.01 0.07 -0.03 -0.04 7.19 7.20 2x5sB1 PRO 17 HA -1.59 0.11 0.17 -0.51 4.44 2.63 2x5sB1 PRO 17 HB2 -0.76 -0.07 -0.17 -0.04 2.28 1.24 2x5sB1 PRO 17 HB3 -2.47 0.03 -0.30 -0.04 2.02 -0.76 2x5sB1 PRO 17 HG2 -0.41 -0.02 -0.25 -0.04 2.03 1.30 2x5sB1 PRO 17 HG3 -0.67 0.13 -0.28 -0.04 2.03 1.17 2x5sB1 PRO 17 HD2 -0.17 0.03 0.02 -0.04 3.68 3.52 2x5sB1 PRO 17 HD3 -0.40 0.08 0.17 -0.04 3.65 3.46 2x5sB1 LEU 18 H 0.26 0.29 -0.06 -0.55 8.37 8.30 2x5sB1 LEU 18 HA 0.04 0.05 0.58 -0.75 4.35 4.27 2x5sB1 LEU 18 HB2 0.39 -0.04 0.01 -0.04 1.64 1.96 2x5sB1 LEU 18 HB3 0.36 0.13 0.10 -0.04 1.64 2.18 2x5sB1 LEU 18 HG 0.07 -0.02 -0.24 -0.04 1.64 1.41 2x5sB1 LEU 18 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 2x5sB1 LEU 18 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.85 2x5sB1 SER 19 H 0.20 0.50 -0.12 -0.55 8.46 8.49 2x5sB1 SER 19 HA 0.06 0.13 0.57 -0.75 4.49 4.50 2x5sB1 SER 19 HB2 0.06 0.07 -0.05 -0.04 3.95 3.99 2x5sB1 SER 19 HB3 0.11 -0.03 -0.07 -0.04 3.93 3.90 2x5sB1 THR 20 H 0.05 0.28 0.14 -0.55 8.28 8.19 2x5sB1 THR 20 HA 0.05 0.25 0.72 -0.75 4.39 4.67 2x5sB1 THR 20 HB 0.02 -0.05 0.00 -0.04 4.32 4.25 2x5sB1 THR 20 HG23 0.09 0.06 -0.20 -0.04 1.22 1.12 2x5sB1 PRO 21 HA -0.07 0.01 0.35 -0.51 4.44 4.23 2x5sB1 PRO 21 HB2 -0.11 0.04 0.00 -0.04 2.28 2.16 2x5sB1 PRO 21 HB3 -0.14 0.05 0.06 -0.04 2.02 1.95 2x5sB1 PRO 21 HG2 -0.57 0.10 0.06 -0.04 2.03 1.58 2x5sB1 PRO 21 HG3 -0.67 0.05 0.06 -0.04 2.03 1.44 2x5sB1 PRO 21 HD2 -0.28 0.14 0.17 -0.04 3.68 3.67 2x5sB1 PRO 21 HD3 -0.50 0.19 0.09 -0.04 3.65 3.39 2x5sB1 GLU 22 H -0.03 0.10 -0.36 -0.55 8.60 7.76 2x5sB1 GLU 22 HA 0.04 0.09 0.46 -0.75 4.29 4.12 2x5sB1 GLU 22 HB2 -0.00 -0.00 -0.04 -0.04 2.09 2.00 2x5sB1 GLU 22 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2x5sB1 GLU 22 HG2 0.00 0.02 0.00 -0.04 2.34 2.33 2x5sB1 GLU 22 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.19 2x5sB1 THR 23 H 0.01 0.85 -0.51 -0.55 8.28 8.09 2x5sB1 THR 23 HA -0.01 0.17 0.75 -0.75 4.39 4.55 2x5sB1 THR 23 HB 0.02 -0.20 0.15 -0.04 4.32 4.25 2x5sB1 THR 23 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 2x5sB1 PRO 24 HA -0.01 -0.14 0.41 -0.51 4.44 4.20 2x5sB1 PRO 24 HB2 -0.21 -0.17 -0.13 -0.04 2.28 1.72 2x5sB1 PRO 24 HB3 -0.13 0.21 0.08 -0.04 2.02 2.15 2x5sB1 PRO 24 HG2 -0.23 -0.06 -0.08 -0.04 2.03 1.62 2x5sB1 PRO 24 HG3 -1.34 0.09 -0.03 -0.04 2.03 0.71 2x5sB1 PRO 24 HD2 0.09 0.16 0.04 -0.04 3.68 3.93 2x5sB1 PRO 24 HD3 0.05 0.27 -0.12 -0.04 3.65 3.80 2x5sB1 LYS 25 H -0.06 -0.01 -0.22 -0.55 8.42 7.57 2x5sB1 LYS 25 HA -0.18 0.11 0.20 -0.75 4.32 3.70 2x5sB1 LYS 25 HB2 -0.05 -0.05 -0.33 -0.04 1.87 1.40 2x5sB1 LYS 25 HB3 -0.11 -0.04 -0.07 -0.04 1.79 1.52 2x5sB1 LYS 25 HG2 -0.38 -0.00 0.01 -0.04 1.46 1.05 2x5sB1 LYS 25 HG3 -0.22 0.03 -0.02 -0.04 1.46 1.21 2x5sB1 LYS 25 HD2 -0.05 -0.16 -0.03 -0.04 1.69 1.41 2x5sB1 LYS 25 HD3 -0.14 0.11 -0.02 -0.04 1.68 1.59 2x5sB1 LYS 25 HE2 0.11 0.05 0.05 -0.04 2.99 3.16 2x5sB1 LYS 25 HE3 0.09 -0.14 0.04 -0.04 2.99 2.94 2x5sB1 GLN 26 H -0.24 0.00 -0.41 -0.55 8.47 7.28 2x5sB1 GLN 26 HA -0.24 0.11 0.15 -0.75 4.36 3.62 2x5sB1 GLN 26 HB2 -0.49 0.07 -0.00 -0.04 2.15 1.69 2x5sB1 GLN 26 HB3 -0.31 -0.14 -0.03 -0.04 2.02 1.49 2x5sB1 GLN 26 HG2 -0.81 0.00 -0.19 -0.04 2.40 1.35 2x5sB1 GLN 26 HG3 -1.58 0.10 -0.19 -0.04 2.39 0.68 2x5sB1 GLN 26 HE21 -0.49 0.04 -0.05 -0.04 6.97 6.42 2x5sB1 GLN 26 HE22 -0.29 0.06 -0.09 -0.04 7.69 7.34 2x5sB1 PHE 27 H -0.10 0.48 -0.43 -0.55 8.34 7.73 2x5sB1 PHE 27 HA -0.08 0.09 0.74 -0.75 4.62 4.63 2x5sB1 PHE 27 HB2 -0.09 0.08 -0.07 -0.04 3.15 3.03 2x5sB1 PHE 27 HB3 -0.07 0.02 0.06 -0.04 3.06 3.03 2x5sB1 PHE 27 HD2 -0.13 0.03 -0.08 -0.04 7.28 7.06 2x5sB1 PHE 27 HE2 -0.20 0.02 -0.17 -0.04 7.38 7.00 2x5sB1 PHE 27 HZ -0.02 0.11 -0.08 -0.04 7.32 7.29 2x5sB1 LEU 28 H -0.08 0.43 -0.13 -0.55 8.37 8.04 2x5sB1 LEU 28 HA -0.02 0.07 0.37 -0.75 4.35 4.01 2x5sB1 LEU 28 HB2 -0.26 0.11 0.14 -0.04 1.64 1.59 2x5sB1 LEU 28 HB3 -0.22 -0.04 -0.11 -0.04 1.64 1.23 2x5sB1 LEU 28 HG -0.12 0.04 -0.11 -0.04 1.64 1.41 2x5sB1 LEU 28 HD13 -0.43 -0.02 -0.05 -0.04 0.93 0.39 2x5sB1 LEU 28 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 2x5sB1 LYS 29 H -0.01 0.19 0.04 -0.55 8.42 8.09 2x5sB1 LYS 29 HA 0.06 0.35 0.44 -0.75 4.32 4.41 2x5sB1 LYS 29 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 2x5sB1 LYS 29 HB3 0.05 -0.08 -0.10 -0.04 1.79 1.61 2x5sB1 LYS 29 HG2 0.01 -0.02 -0.37 -0.04 1.46 1.05 2x5sB1 LYS 29 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 2x5sB1 LYS 29 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 2x5sB1 LYS 29 HD3 -0.01 0.07 -0.36 -0.04 1.68 1.34 2x5sB1 LYS 29 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2x5sB1 LYS 29 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2x5sB1 LEU 30 H -0.13 0.31 -0.34 -0.55 8.37 7.67 2x5sB1 LEU 30 HA -0.22 0.06 0.31 -0.75 4.35 3.75 2x5sB1 LEU 30 HB2 -0.72 0.05 -0.04 -0.04 1.64 0.88 2x5sB1 LEU 30 HB3 -0.96 -0.02 -0.01 -0.04 1.64 0.61 2x5sB1 LEU 30 HG -0.35 -0.00 -0.13 -0.04 1.64 1.11 2x5sB1 LEU 30 HD13 -0.58 -0.00 -0.08 -0.04 0.93 0.23 2x5sB1 LEU 30 HD23 -0.23 -0.00 -0.09 -0.04 0.89 0.52 2x5sB1 PHE 31 H 0.13 0.25 -0.33 -0.55 8.34 7.84 2x5sB1 PHE 31 HA 0.08 0.15 0.86 -0.75 4.62 4.95 2x5sB1 PHE 31 HB2 -0.06 0.03 -0.03 -0.04 3.15 3.05 2x5sB1 PHE 31 HB3 -0.09 0.03 -0.06 -0.04 3.06 2.89 2x5sB1 PHE 31 HD2 -0.04 0.04 -0.09 -0.04 7.28 7.15 2x5sB1 PHE 31 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 2x5sB1 PHE 31 HZ -0.04 -0.06 -0.10 -0.04 7.32 7.08 2x5sB1 GLY 32 H 0.22 0.18 0.09 -0.55 8.43 8.37 2x5sB1 GLY 32 HA2 0.23 0.03 0.29 -0.51 4.01 4.05 2x5sB1 GLY 32 HA3 0.50 0.08 0.17 -0.51 4.01 4.24 2x5sB1 ASN 33 H 0.16 0.08 -0.34 -0.55 8.53 7.88 2x5sB1 ASN 33 HA 0.07 0.01 0.24 -0.75 4.76 4.32 2x5sB1 ASN 33 HB2 0.07 -0.07 -0.12 -0.04 2.88 2.72 2x5sB1 ASN 33 HB3 0.06 0.17 -0.05 -0.04 2.79 2.92 2x5sB1 ASN 33 HD21 -0.00 -0.03 0.07 -0.04 7.03 7.03 2x5sB1 ASN 33 HD22 -0.00 0.05 0.12 -0.04 7.74 7.86 2x5sB1 LYS 34 H 0.21 0.35 -0.28 -0.55 8.42 8.14 2x5sB1 LYS 34 HA -0.15 0.10 0.48 -0.75 4.32 4.00 2x5sB1 LYS 34 HB2 -1.18 0.02 -0.05 -0.04 1.87 0.61 2x5sB1 LYS 34 HB3 -0.79 -0.09 0.03 -0.04 1.79 0.89 2x5sB1 LYS 34 HG2 -0.32 0.10 0.09 -0.04 1.46 1.28 2x5sB1 LYS 34 HG3 -0.37 0.16 -0.25 -0.04 1.46 0.95 2x5sB1 LYS 34 HD2 -1.87 -0.05 -0.08 -0.04 1.69 -0.35 2x5sB1 LYS 34 HD3 -0.60 -0.02 -0.03 -0.04 1.68 0.99 2x5sB1 LYS 34 HE2 -0.28 0.01 -0.01 -0.04 2.99 2.67 2x5sB1 LYS 34 HE3 -0.47 0.01 -0.03 -0.04 2.99 2.46 2x5sB1 SER 35 H -0.12 0.12 0.07 -0.55 8.46 7.98 2x5sB1 SER 35 HA 0.03 0.27 0.05 -0.75 4.49 4.09 2x5sB1 SER 35 HB2 -0.04 0.13 0.13 -0.04 3.95 4.12 2x5sB1 SER 35 HB3 0.03 0.18 -0.02 -0.04 3.93 4.08 2x5sB1 LEU 36 H 0.00 0.32 0.13 -0.55 8.37 8.27 2x5sB1 LEU 36 HA 0.26 0.05 0.45 -0.75 4.35 4.35 2x5sB1 LEU 36 HB2 -0.08 -0.04 0.16 -0.04 1.64 1.65 2x5sB1 LEU 36 HB3 0.00 0.05 0.08 -0.04 1.64 1.73 2x5sB1 LEU 36 HG -0.04 0.15 0.13 -0.04 1.64 1.83 2x5sB1 LEU 36 HD13 -0.19 0.03 -0.08 -0.04 0.93 0.64 2x5sB1 LEU 36 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.87 2x5sB1 MET 37 H -0.11 0.40 0.08 -0.55 8.47 8.30 2x5sB1 MET 37 HA -0.05 0.15 0.52 -0.75 4.52 4.38 2x5sB1 MET 37 HB2 -0.28 -0.03 0.13 -0.04 2.15 1.93 2x5sB1 MET 37 HB3 -0.21 -0.00 0.01 -0.04 2.03 1.79 2x5sB1 MET 37 HG2 -0.09 0.02 -0.13 -0.04 2.63 2.39 2x5sB1 MET 37 HG3 -0.10 -0.04 0.03 -0.04 2.56 2.41 2x5sB1 MET 37 HE3 -0.13 0.02 -0.10 -0.04 2.10 1.84 2x5sB1 ARG 38 H -0.06 0.05 -0.32 -0.55 8.46 7.57 2x5sB1 ARG 38 HA 0.02 0.09 0.35 -0.75 4.34 4.04 2x5sB1 ARG 38 HB2 -0.10 0.00 0.10 -0.04 1.90 1.85 2x5sB1 ARG 38 HB3 -0.27 0.04 0.09 -0.04 1.80 1.62 2x5sB1 ARG 38 HG2 -0.29 0.00 0.01 -0.04 1.67 1.35 2x5sB1 ARG 38 HG3 -0.27 -0.01 -0.28 -0.04 1.67 1.07 2x5sB1 ARG 38 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 2x5sB1 ARG 38 HD3 -0.06 0.15 0.10 -0.04 3.22 3.36 2x5sB1 TRP 39 H -0.07 0.57 -0.16 -0.55 7.97 7.76 2x5sB1 TRP 39 HA -0.00 0.00 0.36 -0.75 4.62 4.22 2x5sB1 TRP 39 HB2 -0.02 0.16 0.09 -0.04 3.23 3.42 2x5sB1 TRP 39 HB3 -0.05 -0.06 -0.07 -0.04 3.23 3.01 2x5sB1 TRP 39 HD1 0.05 0.01 -0.23 -0.04 7.22 7.01 2x5sB1 TRP 39 HE1 0.09 0.38 0.01 -0.04 10.20 10.64 2x5sB1 TRP 39 HE3 -0.02 -0.03 -0.00 -0.04 7.59 7.49 2x5sB1 TRP 39 HZ2 0.05 0.03 -0.07 -0.04 7.44 7.40 2x5sB1 TRP 39 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 2x5sB1 TRP 39 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.12 2x5sB1 THR 40 H 0.15 0.47 -0.34 -0.55 8.28 8.01 2x5sB1 THR 40 HA -0.03 -0.03 0.36 -0.75 4.39 3.94 2x5sB1 THR 40 HB 0.03 0.09 0.18 -0.04 4.32 4.57 2x5sB1 THR 40 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.98 2x5sB1 PHE 41 H 0.19 0.74 -0.04 -0.55 8.34 8.67 2x5sB1 PHE 41 HA 0.01 -0.02 0.39 -0.75 4.62 4.24 2x5sB1 PHE 41 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 2x5sB1 PHE 41 HB3 -0.03 0.14 0.16 -0.04 3.06 3.29 2x5sB1 PHE 41 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.20 2x5sB1 PHE 41 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 2x5sB1 PHE 41 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.13 2x5sB1 GLU 42 H 0.09 0.61 -0.18 -0.55 8.60 8.58 2x5sB1 GLU 42 HA -0.16 0.02 0.42 -0.75 4.29 3.81 2x5sB1 GLU 42 HB2 0.08 0.08 0.10 -0.04 2.09 2.30 2x5sB1 GLU 42 HB3 0.06 -0.05 -0.06 -0.04 1.99 1.90 2x5sB1 GLU 42 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.23 2x5sB1 GLU 42 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2x5sB1 ARG 43 H 0.06 0.66 -0.10 -0.55 8.46 8.52 2x5sB1 ARG 43 HA 0.09 -0.04 0.53 -0.75 4.34 4.16 2x5sB1 ARG 43 HB2 -0.13 -0.03 0.08 -0.04 1.90 1.78 2x5sB1 ARG 43 HB3 -0.13 0.18 0.21 -0.04 1.80 2.02 2x5sB1 ARG 43 HG2 -0.67 0.02 -0.15 -0.04 1.67 0.83 2x5sB1 ARG 43 HG3 -0.32 -0.05 -0.12 -0.04 1.67 1.15 2x5sB1 ARG 43 HD2 -2.19 -0.07 -0.09 -0.04 3.22 0.83 2x5sB1 ARG 43 HD3 -0.57 -0.02 -0.07 -0.04 3.22 2.52 2x5sB1 VAL 44 H 0.03 0.53 -0.19 -0.55 8.24 8.06 2x5sB1 VAL 44 HA 0.59 -0.02 0.27 -0.75 4.13 4.22 2x5sB1 VAL 44 HB 0.04 0.15 0.13 -0.04 2.12 2.39 2x5sB1 VAL 44 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.85 2x5sB1 VAL 44 HG23 0.10 -0.01 -0.06 -0.04 0.95 0.93 2x5sB1 LEU 45 H -0.16 0.55 -0.11 -0.55 8.37 8.11 2x5sB1 LEU 45 HA -0.13 0.17 0.32 -0.75 4.35 3.95 2x5sB1 LEU 45 HB2 -0.26 0.03 0.10 -0.04 1.64 1.47 2x5sB1 LEU 45 HB3 -0.18 -0.06 0.11 -0.04 1.64 1.47 2x5sB1 LEU 45 HG -1.13 0.14 -0.01 -0.04 1.64 0.59 2x5sB1 LEU 45 HD13 -0.30 -0.04 -0.02 -0.04 0.93 0.54 2x5sB1 LEU 45 HD23 -0.25 -0.01 -0.07 -0.04 0.89 0.52 2x5sB1 GLU 46 H 0.09 0.41 -0.78 -0.55 8.60 7.77 2x5sB1 GLU 46 HA -0.07 -0.00 0.50 -0.75 4.29 3.95 2x5sB1 GLU 46 HB2 0.18 0.26 0.17 -0.04 2.09 2.65 2x5sB1 GLU 46 HB3 -0.11 -0.04 -0.02 -0.04 1.99 1.78 2x5sB1 GLU 46 HG2 0.09 -0.11 -0.03 -0.04 2.34 2.24 2x5sB1 GLU 46 HG3 -0.05 -0.04 0.06 -0.04 2.34 2.27 2x5sB1 GLU 47 H -0.37 0.48 -0.05 -0.55 8.60 8.11 2x5sB1 GLU 47 HA -0.43 0.17 0.87 -0.75 4.29 4.15 2x5sB1 GLU 47 HB2 -2.28 0.04 -0.01 -0.04 2.09 -0.19 2x5sB1 GLU 47 HB3 -0.92 -0.04 0.11 -0.04 1.99 1.10 2x5sB1 GLU 47 HG2 -1.02 -0.04 -0.57 -0.04 2.34 0.67 2x5sB1 GLU 47 HG3 -2.59 -0.05 -0.08 -0.04 2.34 -0.42 2x5sB1 MET 48 H -0.17 0.25 -0.08 -0.55 8.47 7.93 2x5sB1 MET 48 HA -0.11 0.13 0.92 -0.75 4.52 4.71 2x5sB1 MET 48 HB2 0.02 -0.02 -0.21 -0.04 2.15 1.90 2x5sB1 MET 48 HB3 0.01 0.07 -0.12 -0.04 2.03 1.95 2x5sB1 MET 48 HG2 -0.04 0.09 -0.24 -0.04 2.63 2.40 2x5sB1 MET 48 HG3 -0.04 -0.05 -0.36 -0.04 2.56 2.07 2x5sB1 MET 48 HE3 0.08 -0.00 -0.24 -0.04 2.10 1.89 2x5sB1 ASP 49 H -0.05 0.12 0.11 -0.55 8.40 8.04 2x5sB1 ASP 49 HA -0.04 0.19 0.71 -0.75 4.63 4.74 2x5sB1 ASP 49 HB2 -0.02 0.00 0.15 -0.04 2.71 2.81 2x5sB1 ASP 49 HB3 -0.00 -0.09 0.05 -0.04 2.70 2.61 2x5sB1 PRO 50 HA 0.09 0.08 0.27 -0.51 4.44 4.37 2x5sB1 PRO 50 HB2 0.14 0.13 -0.08 -0.04 2.28 2.43 2x5sB1 PRO 50 HB3 0.24 -0.00 -0.03 -0.04 2.02 2.18 2x5sB1 PRO 50 HG2 0.06 0.07 0.07 -0.04 2.03 2.20 2x5sB1 PRO 50 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2x5sB1 PRO 50 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 2x5sB1 PRO 50 HD3 -0.02 0.22 0.26 -0.04 3.65 4.06 2x5sB1 LYS 51 H 0.04 0.06 -0.28 -0.55 8.42 7.68 2x5sB1 LYS 51 HA 0.05 0.06 0.50 -0.75 4.32 4.17 2x5sB1 LYS 51 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 2x5sB1 LYS 51 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2x5sB1 LYS 51 HG2 0.03 0.06 0.00 -0.04 1.46 1.51 2x5sB1 LYS 51 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2x5sB1 LYS 51 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2x5sB1 LYS 51 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 2x5sB1 LYS 51 HE2 0.03 0.05 -0.11 -0.04 2.99 2.92 2x5sB1 LYS 51 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2x5sB1 ASP 52 H 0.04 0.36 -0.32 -0.55 8.40 7.93 2x5sB1 ASP 52 HA 0.05 0.17 0.73 -0.75 4.63 4.82 2x5sB1 ASP 52 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 2x5sB1 ASP 52 HB3 0.05 0.14 0.38 -0.04 2.70 3.23 2x5sB1 VAL 53 H 0.09 0.49 -0.23 -0.55 8.24 8.05 2x5sB1 VAL 53 HA 0.10 0.19 1.09 -0.75 4.13 4.76 2x5sB1 VAL 53 HB 0.25 0.03 0.01 -0.04 2.12 2.37 2x5sB1 VAL 53 HG13 0.21 -0.03 -0.11 -0.04 0.97 1.00 2x5sB1 VAL 53 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.83 2x5sB1 ILE 54 H 0.08 0.58 0.37 -0.55 8.25 8.73 2x5sB1 ILE 54 HA 0.06 0.31 0.95 -0.75 4.18 4.75 2x5sB1 ILE 54 HB 0.07 0.01 0.13 -0.04 1.89 2.05 2x5sB1 ILE 54 HG12 0.06 0.08 0.01 -0.04 1.49 1.59 2x5sB1 ILE 54 HG13 0.06 0.02 -0.42 -0.04 1.21 0.82 2x5sB1 ILE 54 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.71 2x5sB1 ILE 54 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 2x5sB1 VAL 55 H 0.04 0.44 0.19 -0.55 8.24 8.36 2x5sB1 VAL 55 HA 0.04 0.28 1.08 -0.75 4.13 4.77 2x5sB1 VAL 55 HB 0.00 0.01 0.10 -0.04 2.12 2.19 2x5sB1 VAL 55 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.70 2x5sB1 VAL 55 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.77 2x5sB1 VAL 56 H 0.06 0.52 0.25 -0.55 8.24 8.52 2x5sB1 VAL 56 HA 0.08 0.31 0.95 -0.75 4.13 4.72 2x5sB1 VAL 56 HB 0.11 -0.14 0.09 -0.04 2.12 2.13 2x5sB1 VAL 56 HG13 0.13 -0.00 -0.11 -0.04 0.97 0.94 2x5sB1 VAL 56 HG23 0.10 0.05 -0.22 -0.04 0.95 0.84 2x5sB1 THR 57 H 0.09 0.74 0.24 -0.55 8.28 8.80 2x5sB1 THR 57 HA 0.18 0.03 0.70 -0.75 4.39 4.55 2x5sB1 THR 57 HB 0.11 -0.03 -0.29 -0.04 4.32 4.06 2x5sB1 THR 57 HG23 0.15 0.05 -0.28 -0.04 1.22 1.09 2x5sB1 HIS 58 H 0.41 0.13 0.17 -0.55 8.41 8.57 2x5sB1 HIS 58 HA -0.00 0.18 0.52 -0.75 4.63 4.57 2x5sB1 HIS 58 HB2 -0.08 0.05 0.16 -0.04 3.26 3.36 2x5sB1 HIS 58 HB3 -0.82 -0.11 0.05 -0.04 3.20 2.28 2x5sB1 HIS 58 HD2 -0.00 -0.06 -0.10 -0.04 6.97 6.77 2x5sB1 HIS 58 HE1 -0.07 0.06 0.04 -0.04 7.75 7.74 2x5sB1 LYS 59 H -0.52 0.31 0.23 -0.55 8.42 7.88 2x5sB1 LYS 59 HA -0.04 0.14 0.48 -0.75 4.32 4.14 2x5sB1 LYS 59 HB2 -0.12 0.11 0.11 -0.04 1.87 1.93 2x5sB1 LYS 59 HB3 -0.10 -0.00 0.09 -0.04 1.79 1.73 2x5sB1 LYS 59 HG2 -0.14 -0.02 -0.04 -0.04 1.46 1.23 2x5sB1 LYS 59 HG3 -0.17 0.02 0.06 -0.04 1.46 1.33 2x5sB1 LYS 59 HD2 -0.80 0.04 -0.02 -0.04 1.69 0.86 2x5sB1 LYS 59 HD3 -0.29 0.01 -0.01 -0.04 1.68 1.35 2x5sB1 LYS 59 HE2 -0.23 -0.02 -0.02 -0.04 2.99 2.68 2x5sB1 LYS 59 HE3 -0.40 0.02 -0.00 -0.04 2.99 2.56 2x5sB1 ASP 60 H 0.21 0.11 -0.03 -0.55 8.40 8.14 2x5sB1 ASP 60 HA -0.01 0.10 0.41 -0.75 4.63 4.38 2x5sB1 ASP 60 HB2 -0.45 -0.05 0.02 -0.04 2.71 2.19 2x5sB1 ASP 60 HB3 -0.09 0.08 -0.01 -0.04 2.70 2.64 2x5sB1 TYR 61 H -0.06 0.11 -0.64 -0.55 8.29 7.15 2x5sB1 TYR 61 HA 0.07 0.13 0.51 -0.75 4.56 4.52 2x5sB1 TYR 61 HB2 0.17 0.18 -0.06 -0.04 3.06 3.31 2x5sB1 TYR 61 HB3 0.33 -0.02 0.01 -0.04 2.98 3.26 2x5sB1 TYR 61 HD2 0.12 0.03 -0.07 -0.04 7.15 7.19 2x5sB1 TYR 61 HE2 0.05 0.07 -0.01 -0.04 6.85 6.91 2x5sB1 VAL 62 H 0.09 0.36 -0.31 -0.55 8.24 7.83 2x5sB1 VAL 62 HA 0.10 0.05 0.17 -0.75 4.13 3.70 2x5sB1 VAL 62 HB 0.00 0.13 0.17 -0.04 2.12 2.38 2x5sB1 VAL 62 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 2x5sB1 VAL 62 HG23 0.03 0.04 -0.06 -0.04 0.95 0.93 2x5sB1 GLU 63 H 0.02 0.23 -0.14 -0.55 8.60 8.17 2x5sB1 GLU 63 HA -0.01 0.09 0.33 -0.75 4.29 3.96 2x5sB1 GLU 63 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 2x5sB1 GLU 63 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2x5sB1 GLU 63 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 2x5sB1 GLU 63 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 2x5sB1 ARG 64 H -0.02 0.19 -0.17 -0.55 8.46 7.90 2x5sB1 ARG 64 HA -0.07 0.07 0.50 -0.75 4.34 4.09 2x5sB1 ARG 64 HB2 -0.21 0.02 0.09 -0.04 1.90 1.76 2x5sB1 ARG 64 HB3 -0.44 0.06 0.00 -0.04 1.80 1.38 2x5sB1 ARG 64 HG2 -0.21 -0.03 0.04 -0.04 1.67 1.42 2x5sB1 ARG 64 HG3 -0.19 0.01 0.04 -0.04 1.67 1.49 2x5sB1 ARG 64 HD2 -0.45 0.04 0.01 -0.04 3.22 2.78 2x5sB1 ARG 64 HD3 -1.43 -0.02 -0.04 -0.04 3.22 1.69 2x5sB1 THR 65 H 0.11 0.39 -0.36 -0.55 8.28 7.87 2x5sB1 THR 65 HA 0.19 -0.02 0.51 -0.75 4.39 4.32 2x5sB1 THR 65 HB 0.08 0.25 0.09 -0.04 4.32 4.70 2x5sB1 THR 65 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.01 2x5sB1 LYS 66 H 0.01 0.40 -0.16 -0.55 8.42 8.11 2x5sB1 LYS 66 HA -0.04 0.15 0.40 -0.75 4.32 4.08 2x5sB1 LYS 66 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 2x5sB1 LYS 66 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 2x5sB1 LYS 66 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 2x5sB1 LYS 66 HG3 -0.01 0.13 0.04 -0.04 1.46 1.58 2x5sB1 LYS 66 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 2x5sB1 LYS 66 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2x5sB1 LYS 66 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2x5sB1 LYS 66 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2x5sB1 LYS 67 H -0.02 0.27 -0.18 -0.55 8.42 7.94 2x5sB1 LYS 67 HA -0.02 0.06 0.38 -0.75 4.32 3.99 2x5sB1 LYS 67 HB2 -0.04 0.01 0.11 -0.04 1.87 1.92 2x5sB1 LYS 67 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 2x5sB1 LYS 67 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.38 2x5sB1 LYS 67 HG3 -0.03 0.07 0.02 -0.04 1.46 1.49 2x5sB1 LYS 67 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2x5sB1 LYS 67 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 2x5sB1 LYS 67 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2x5sB1 LYS 67 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 2x5sB1 GLU 68 H 0.01 0.43 -0.28 -0.55 8.60 8.22 2x5sB1 GLU 68 HA -0.01 0.02 0.64 -0.75 4.29 4.18 2x5sB1 GLU 68 HB2 0.06 0.07 0.15 -0.04 2.09 2.34 2x5sB1 GLU 68 HB3 0.00 -0.12 -0.03 -0.04 1.99 1.80 2x5sB1 GLU 68 HG2 0.09 0.10 0.03 -0.04 2.34 2.52 2x5sB1 GLU 68 HG3 0.44 -0.10 -0.05 -0.04 2.34 2.59 2x5sB1 LEU 69 H -0.09 0.58 -0.26 -0.55 8.37 8.05 2x5sB1 LEU 69 HA -0.18 0.12 0.83 -0.75 4.35 4.36 2x5sB1 LEU 69 HB2 -0.40 0.06 0.16 -0.04 1.64 1.42 2x5sB1 LEU 69 HB3 -1.22 -0.08 0.07 -0.04 1.64 0.37 2x5sB1 LEU 69 HG -0.22 0.11 -0.05 -0.04 1.64 1.44 2x5sB1 LEU 69 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.30 2x5sB1 LEU 69 HD23 -0.29 0.02 -0.35 -0.04 0.89 0.23 2x5sB1 PRO 70 HA -0.02 0.16 0.40 -0.51 4.44 4.47 2x5sB1 PRO 70 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.16 2x5sB1 PRO 70 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 2x5sB1 PRO 70 HG2 0.00 -0.04 0.02 -0.04 2.03 1.98 2x5sB1 PRO 70 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 2x5sB1 PRO 70 HD2 -0.00 0.11 -0.01 -0.04 3.68 3.73 2x5sB1 PRO 70 HD3 -0.03 0.19 -0.87 -0.04 3.65 2.90 2x5sB1 GLU 71 H 0.09 0.06 -0.39 -0.55 8.60 7.81 2x5sB1 GLU 71 HA 0.07 0.04 0.32 -0.75 4.29 3.97 2x5sB1 GLU 71 HB2 0.43 0.01 -0.03 -0.04 2.09 2.46 2x5sB1 GLU 71 HB3 0.15 -0.03 0.05 -0.04 1.99 2.12 2x5sB1 GLU 71 HG2 0.09 0.01 0.00 -0.04 2.34 2.39 2x5sB1 GLU 71 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.33 2x5sB1 LEU 72 H -0.03 0.39 -0.35 -0.55 8.37 7.84 2x5sB1 LEU 72 HA 0.11 0.07 0.34 -0.75 4.35 4.11 2x5sB1 LEU 72 HB2 -0.29 -0.12 0.04 -0.04 1.64 1.23 2x5sB1 LEU 72 HB3 -0.12 0.07 0.03 -0.04 1.64 1.57 2x5sB1 LEU 72 HG -0.01 0.12 -0.19 -0.04 1.64 1.52 2x5sB1 LEU 72 HD13 0.13 0.04 -0.02 -0.04 0.93 1.04 2x5sB1 LEU 72 HD23 -0.13 -0.05 -0.16 -0.04 0.89 0.52 2x5sB1 PRO 73 HA 0.02 0.06 0.59 -0.51 4.44 4.60 2x5sB1 PRO 73 HB2 0.03 -0.11 0.09 -0.04 2.28 2.25 2x5sB1 PRO 73 HB3 0.02 -0.01 0.14 -0.04 2.02 2.12 2x5sB1 PRO 73 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 2x5sB1 PRO 73 HG3 0.04 0.05 0.09 -0.04 2.03 2.16 2x5sB1 PRO 73 HD2 0.06 0.20 0.16 -0.04 3.68 4.06 2x5sB1 PRO 73 HD3 0.07 0.24 0.19 -0.04 3.65 4.12 2x5sB1 ASP 74 H 0.01 0.13 0.19 -0.55 8.40 8.18 2x5sB1 ASP 74 HA -0.00 0.12 0.24 -0.75 4.63 4.23 2x5sB1 ASP 74 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.73 2x5sB1 ASP 74 HB3 -0.01 0.00 0.05 -0.04 2.70 2.71 2x5sB1 GLU 75 H 0.01 -0.01 -0.26 -0.55 8.60 7.79 2x5sB1 GLU 75 HA 0.01 0.05 0.43 -0.75 4.29 4.03 2x5sB1 GLU 75 HB2 0.02 0.01 0.02 -0.04 2.09 2.11 2x5sB1 GLU 75 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 2x5sB1 GLU 75 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2x5sB1 GLU 75 HG3 0.01 -0.10 0.06 -0.04 2.34 2.27 2x5sB1 ASN 76 H 0.02 0.20 -0.24 -0.55 8.53 7.96 2x5sB1 ASN 76 HA 0.04 0.04 0.37 -0.75 4.76 4.46 2x5sB1 ASN 76 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 2x5sB1 ASN 76 HB3 0.05 0.12 0.27 -0.04 2.79 3.18 2x5sB1 ASN 76 HD21 0.05 0.07 0.20 -0.04 7.03 7.30 2x5sB1 ASN 76 HD22 0.07 0.22 0.17 -0.04 7.74 8.16 2x5sB1 ILE 77 H 0.01 0.25 -0.45 -0.55 8.25 7.51 2x5sB1 ILE 77 HA 0.02 0.03 0.80 -0.75 4.18 4.28 2x5sB1 ILE 77 HB 0.01 0.07 0.04 -0.04 1.89 1.96 2x5sB1 ILE 77 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.29 2x5sB1 ILE 77 HG13 -0.01 0.10 -0.08 -0.04 1.21 1.18 2x5sB1 ILE 77 HG23 0.03 -0.04 -0.11 -0.04 0.93 0.77 2x5sB1 ILE 77 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2x5sB1 ILE 78 H 0.05 0.41 0.23 -0.55 8.25 8.38 2x5sB1 ILE 78 HA 0.04 0.16 0.97 -0.75 4.18 4.59 2x5sB1 ILE 78 HB 0.06 -0.03 0.11 -0.04 1.89 1.99 2x5sB1 ILE 78 HG12 0.04 0.15 -0.27 -0.04 1.49 1.37 2x5sB1 ILE 78 HG13 0.05 0.12 -0.43 -0.04 1.21 0.92 2x5sB1 ILE 78 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.71 2x5sB1 ILE 78 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.70 2x5sB1 ALA 79 H 0.04 0.18 0.11 -0.55 8.40 8.18 2x5sB1 ALA 79 HA 0.02 0.19 0.43 -0.75 4.34 4.23 2x5sB1 ALA 79 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 2x5sB1 GLU 80 H -0.06 0.15 0.22 -0.55 8.60 8.37 2x5sB1 GLU 80 HA -0.27 0.31 0.77 -0.75 4.29 4.35 2x5sB1 GLU 80 HB2 -0.01 -0.13 -0.22 -0.04 2.09 1.69 2x5sB1 GLU 80 HB3 -0.09 -0.01 -0.14 -0.04 1.99 1.71 2x5sB1 GLU 80 HG2 -0.07 0.10 -0.10 -0.04 2.34 2.22 2x5sB1 GLU 80 HG3 0.03 0.12 -0.24 -0.04 2.34 2.21 2x5sB1 PRO 81 HA -0.21 0.02 0.42 -0.51 4.44 4.16 2x5sB1 PRO 81 HB2 -0.24 0.02 0.01 -0.04 2.28 2.02 2x5sB1 PRO 81 HB3 -0.61 0.04 0.04 -0.04 2.02 1.44 2x5sB1 PRO 81 HG2 -0.65 0.03 0.01 -0.04 2.03 1.38 2x5sB1 PRO 81 HG3 -0.51 0.16 -0.28 -0.04 2.03 1.37 2x5sB1 PRO 81 HD2 -1.21 0.09 0.17 -0.04 3.68 2.69 2x5sB1 PRO 81 HD3 -0.53 0.27 0.13 -0.04 3.65 3.48 2x5sB1 MET 82 H -0.13 0.25 -0.22 -0.55 8.47 7.82 2x5sB1 MET 82 HA 0.19 -0.00 0.26 -0.75 4.52 4.22 2x5sB1 MET 82 HB2 0.09 0.22 0.11 -0.04 2.15 2.53 2x5sB1 MET 82 HB3 0.19 0.04 -0.22 -0.04 2.03 1.99 2x5sB1 MET 82 HG2 0.10 0.06 -0.07 -0.04 2.63 2.68 2x5sB1 MET 82 HG3 0.14 0.08 -0.21 -0.04 2.56 2.52 2x5sB1 MET 82 HE3 0.07 0.03 0.05 -0.04 2.10 2.21 2x5sB1 LYS 83 H 0.18 0.16 0.08 -0.55 8.42 8.29 2x5sB1 LYS 83 HA 0.22 0.04 0.63 -0.75 4.32 4.45 2x5sB1 LYS 83 HB2 0.11 0.05 0.22 -0.04 1.87 2.20 2x5sB1 LYS 83 HB3 0.13 -0.05 0.07 -0.04 1.79 1.90 2x5sB1 LYS 83 HG2 0.20 -0.01 0.06 -0.04 1.46 1.67 2x5sB1 LYS 83 HG3 0.16 -0.03 0.06 -0.04 1.46 1.61 2x5sB1 LYS 83 HD2 0.06 0.01 0.06 -0.04 1.69 1.78 2x5sB1 LYS 83 HD3 0.11 -0.01 0.06 -0.04 1.68 1.80 2x5sB1 LYS 83 HE2 0.22 0.09 0.10 -0.04 2.99 3.36 2x5sB1 LYS 83 HE3 0.14 -0.08 0.05 -0.04 2.99 3.05 2x5sB1 LYS 84 H 0.23 0.24 0.17 -0.55 8.42 8.50 2x5sB1 LYS 84 HA 0.05 0.17 0.79 -0.75 4.32 4.57 2x5sB1 LYS 84 HB2 -0.16 -0.06 0.04 -0.04 1.87 1.65 2x5sB1 LYS 84 HB3 -0.13 0.29 0.08 -0.04 1.79 1.98 2x5sB1 LYS 84 HG2 0.21 -0.07 -0.42 -0.04 1.46 1.14 2x5sB1 LYS 84 HG3 -0.41 0.09 -0.11 -0.04 1.46 0.99 2x5sB1 LYS 84 HD2 -0.05 0.09 -0.21 -0.04 1.69 1.49 2x5sB1 LYS 84 HD3 0.05 -0.03 -0.30 -0.04 1.68 1.37 2x5sB1 LYS 84 HE2 0.14 -0.17 -0.27 -0.04 2.99 2.66 2x5sB1 LYS 84 HE3 -0.01 0.53 -0.03 -0.04 2.99 3.43 2x5sB1 ASN 85 H 0.12 0.04 -0.11 -0.55 8.53 8.03 2x5sB1 ASN 85 HA 0.11 0.04 0.26 -0.75 4.76 4.41 2x5sB1 ASN 85 HB2 0.08 0.04 -0.44 -0.04 2.88 2.52 2x5sB1 ASN 85 HB3 0.08 0.14 -0.12 -0.04 2.79 2.85 2x5sB1 ASN 85 HD21 0.12 0.03 -0.01 -0.04 7.03 7.13 2x5sB1 ASN 85 HD22 0.09 0.10 -0.11 -0.04 7.74 7.78 2x5sB1 THR 86 H 0.12 0.03 0.15 -0.55 8.28 8.02 2x5sB1 THR 86 HA 0.15 0.14 0.23 -0.75 4.39 4.15 2x5sB1 THR 86 HB 0.18 0.12 0.05 -0.04 4.32 4.62 2x5sB1 THR 86 HG23 0.14 0.02 0.05 -0.04 1.22 1.40 2x5sB1 ALA 87 H 0.10 0.27 0.06 -0.55 8.40 8.29 2x5sB1 ALA 87 HA 0.18 -0.04 0.31 -0.75 4.34 4.04 2x5sB1 ALA 87 HB3 0.05 0.04 -0.09 -0.04 1.41 1.37 2x5sB1 PRO 88 HA 0.08 0.10 0.47 -0.51 4.44 4.58 2x5sB1 PRO 88 HB2 -0.05 -0.01 -0.09 -0.04 2.28 2.09 2x5sB1 PRO 88 HB3 -0.30 0.09 -0.00 -0.04 2.02 1.77 2x5sB1 PRO 88 HG2 -0.17 0.20 0.04 -0.04 2.03 2.06 2x5sB1 PRO 88 HG3 -0.16 0.06 -0.00 -0.04 2.03 1.89 2x5sB1 PRO 88 HD2 0.05 0.11 -0.25 -0.04 3.68 3.55 2x5sB1 PRO 88 HD3 0.01 0.11 0.09 -0.04 3.65 3.82 2x5sB1 ALA 89 H 0.18 0.24 -0.31 -0.55 8.40 7.96 2x5sB1 ALA 89 HA 0.23 0.08 0.34 -0.75 4.34 4.24 2x5sB1 ALA 89 HB3 0.18 0.01 0.01 -0.04 1.41 1.57 2x5sB1 CYS 90 H 0.23 0.75 -0.09 -0.55 8.50 8.84 2x5sB1 CYS 90 HA 0.25 -0.00 0.31 -0.75 4.58 4.37 2x5sB1 CYS 90 HB2 0.33 0.12 0.15 -0.04 2.97 3.53 2x5sB1 CYS 90 HB3 0.26 -0.01 -0.08 -0.04 2.97 3.10 2x5sB1 PHE 91 H 0.42 0.40 -0.31 -0.55 8.34 8.30 2x5sB1 PHE 91 HA 0.34 -0.02 0.22 -0.75 4.62 4.41 2x5sB1 PHE 91 HB2 0.11 0.01 0.06 -0.04 3.15 3.28 2x5sB1 PHE 91 HB3 0.10 0.11 0.09 -0.04 3.06 3.32 2x5sB1 PHE 91 HD2 -0.06 -0.01 -0.19 -0.04 7.28 6.98 2x5sB1 PHE 91 HE2 -0.02 0.10 -0.18 -0.04 7.38 7.25 2x5sB1 PHE 91 HZ 0.08 0.00 -0.08 -0.04 7.32 7.28 2x5sB1 ILE 92 H 0.32 0.55 -0.07 -0.55 8.25 8.51 2x5sB1 ILE 92 HA 0.17 0.09 0.36 -0.75 4.18 4.06 2x5sB1 ILE 92 HB 0.15 -0.03 0.01 -0.04 1.89 1.98 2x5sB1 ILE 92 HG12 0.23 0.09 0.11 -0.04 1.49 1.89 2x5sB1 ILE 92 HG13 0.15 0.03 -0.17 -0.04 1.21 1.18 2x5sB1 ILE 92 HG23 0.30 0.04 -0.02 -0.04 0.93 1.21 2x5sB1 ILE 92 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.85 2x5sB1 GLY 93 H 0.18 0.53 -0.23 -0.55 8.43 8.36 2x5sB1 GLY 93 HA2 0.10 0.05 0.42 -0.51 4.01 4.07 2x5sB1 GLY 93 HA3 0.13 0.01 0.19 -0.51 4.01 3.83 2x5sB1 THR 94 H 0.15 0.50 -0.24 -0.55 8.28 8.14 2x5sB1 THR 94 HA 0.17 -0.01 0.32 -0.75 4.39 4.11 2x5sB1 THR 94 HB 0.03 0.10 -0.01 -0.04 4.32 4.40 2x5sB1 THR 94 HG23 0.30 -0.04 -0.03 -0.04 1.22 1.41 2x5sB1 LYS 95 H -0.02 0.36 -0.29 -0.55 8.42 7.92 2x5sB1 LYS 95 HA -0.04 0.01 0.34 -0.75 4.32 3.88 2x5sB1 LYS 95 HB2 0.00 0.12 0.07 -0.04 1.87 2.02 2x5sB1 LYS 95 HB3 -0.00 -0.05 0.00 -0.04 1.79 1.70 2x5sB1 LYS 95 HG2 -0.15 -0.08 0.01 -0.04 1.46 1.20 2x5sB1 LYS 95 HG3 -0.35 0.10 0.01 -0.04 1.46 1.18 2x5sB1 LYS 95 HD2 0.13 -0.00 -0.07 -0.04 1.69 1.72 2x5sB1 LYS 95 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 2x5sB1 LYS 95 HE2 0.02 -0.07 0.05 -0.04 2.99 2.95 2x5sB1 LYS 95 HE3 0.07 0.14 -0.05 -0.04 2.99 3.10 2x5sB1 LEU 96 H 0.05 0.28 -0.47 -0.55 8.37 7.68 2x5sB1 LEU 96 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 2x5sB1 LEU 96 HB2 0.06 0.19 0.05 -0.04 1.64 1.90 2x5sB1 LEU 96 HB3 0.05 -0.07 -0.02 -0.04 1.64 1.56 2x5sB1 LEU 96 HG 0.05 -0.00 -0.02 -0.04 1.64 1.63 2x5sB1 LEU 96 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2x5sB1 LEU 96 HD23 0.06 -0.06 0.04 -0.04 0.89 0.89 2x5sB1 ALA 97 H 0.06 0.27 -0.37 -0.55 8.40 7.82 2x5sB1 ALA 97 HA 0.05 -0.02 0.43 -0.75 4.34 4.05 2x5sB1 ALA 97 HB3 0.09 0.04 0.04 -0.04 1.41 1.53 2x5sB1 ASP 98 H 0.04 0.07 0.13 -0.55 8.40 8.09 2x5sB1 ASP 98 HA 0.04 0.18 0.70 -0.75 4.63 4.78 2x5sB1 ASP 98 HB2 0.04 -0.02 0.07 -0.04 2.71 2.75 2x5sB1 ASP 98 HB3 0.03 -0.09 0.08 -0.04 2.70 2.68 2x5sB1 ASP 99 H 0.03 0.17 0.13 -0.55 8.40 8.18 2x5sB1 ASP 99 HA 0.05 0.06 0.26 -0.75 4.63 4.24 2x5sB1 ASP 99 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 2x5sB1 ASP 99 HB3 0.04 0.01 -0.03 -0.04 2.70 2.67 2x5sB1 ASP 100 H 0.04 0.09 -0.23 -0.55 8.40 7.75 2x5sB1 ASP 100 HA 0.06 0.13 0.71 -0.75 4.63 4.77 2x5sB1 ASP 100 HB2 0.03 -0.02 0.04 -0.04 2.71 2.73 2x5sB1 ASP 100 HB3 0.03 0.07 0.16 -0.04 2.70 2.92 2x5sB1 GLU 101 H 0.06 0.49 -0.36 -0.55 8.60 8.24 2x5sB1 GLU 101 HA 0.04 0.25 0.68 -0.75 4.29 4.51 2x5sB1 GLU 101 HB2 0.04 -0.16 0.03 -0.04 2.09 1.96 2x5sB1 GLU 101 HB3 0.06 0.05 0.11 -0.04 1.99 2.17 2x5sB1 GLU 101 HG2 0.05 0.16 -0.17 -0.04 2.34 2.34 2x5sB1 GLU 101 HG3 0.04 0.11 -0.22 -0.04 2.34 2.22 2x5sB1 PRO 102 HA 0.07 0.07 0.55 -0.51 4.44 4.63 2x5sB1 PRO 102 HB2 0.02 -0.03 0.08 -0.04 2.28 2.32 2x5sB1 PRO 102 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2x5sB1 PRO 102 HG2 0.02 0.13 0.16 -0.04 2.03 2.29 2x5sB1 PRO 102 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 2x5sB1 PRO 102 HD2 0.03 0.41 0.32 -0.04 3.68 4.40 2x5sB1 PRO 102 HD3 0.04 0.28 0.26 -0.04 3.65 4.18 2x5sB1 VAL 103 H 0.00 0.62 0.35 -0.55 8.24 8.66 2x5sB1 VAL 103 HA -0.02 0.26 0.96 -0.75 4.13 4.58 2x5sB1 VAL 103 HB -0.06 -0.06 0.12 -0.04 2.12 2.08 2x5sB1 VAL 103 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.62 2x5sB1 VAL 103 HG23 0.16 0.03 -0.11 -0.04 0.95 0.99 2x5sB1 LEU 104 H -0.06 0.81 0.31 -0.55 8.37 8.89 2x5sB1 LEU 104 HA -0.19 0.23 0.99 -0.75 4.35 4.62 2x5sB1 LEU 104 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.60 2x5sB1 LEU 104 HB3 -0.02 -0.01 0.23 -0.04 1.64 1.79 2x5sB1 LEU 104 HG -0.12 -0.00 -0.21 -0.04 1.64 1.27 2x5sB1 LEU 104 HD13 -0.17 0.04 -0.05 -0.04 0.93 0.71 2x5sB1 LEU 104 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 2x5sB1 VAL 105 H -0.27 0.70 0.33 -0.55 8.24 8.45 2x5sB1 VAL 105 HA -0.08 0.28 0.97 -0.75 4.13 4.55 2x5sB1 VAL 105 HB -0.04 -0.13 0.14 -0.04 2.12 2.05 2x5sB1 VAL 105 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.93 2x5sB1 VAL 105 HG23 -0.56 0.03 -0.18 -0.04 0.95 0.20 2x5sB1 LEU 106 H -0.02 0.81 0.40 -0.55 8.37 9.02 2x5sB1 LEU 106 HA -0.09 0.17 1.01 -0.75 4.35 4.69 2x5sB1 LEU 106 HB2 -0.04 -0.04 -0.01 -0.04 1.64 1.51 2x5sB1 LEU 106 HB3 -0.09 0.08 -0.08 -0.04 1.64 1.51 2x5sB1 LEU 106 HG -0.05 0.00 -0.48 -0.04 1.64 1.07 2x5sB1 LEU 106 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.70 2x5sB1 LEU 106 HD23 -0.09 0.06 -0.18 -0.04 0.89 0.64 2x5sB1 PRO 107 HA -0.09 0.15 0.77 -0.51 4.44 4.76 2x5sB1 PRO 107 HB2 -0.89 -0.04 0.00 -0.04 2.28 1.32 2x5sB1 PRO 107 HB3 -0.33 -0.04 0.12 -0.04 2.02 1.72 2x5sB1 PRO 107 HG2 -0.38 0.10 0.06 -0.04 2.03 1.77 2x5sB1 PRO 107 HG3 -0.09 0.01 0.11 -0.04 2.03 2.01 2x5sB1 PRO 107 HD2 -0.16 0.09 0.15 -0.04 3.68 3.72 2x5sB1 PRO 107 HD3 -0.09 0.30 0.10 -0.04 3.65 3.92 2x5sB1 ALA 108 H -0.09 0.47 0.32 -0.55 8.40 8.55 2x5sB1 ALA 108 HA -0.07 0.21 0.52 -0.75 4.34 4.24 2x5sB1 ALA 108 HB3 -0.11 -0.04 0.02 -0.04 1.41 1.23 2x5sB1 ASP 109 H -0.15 0.06 -0.43 -0.55 8.40 7.34 2x5sB1 ASP 109 HA -0.05 0.21 0.57 -0.75 4.63 4.61 2x5sB1 ASP 109 HB2 -0.05 0.05 0.02 -0.04 2.71 2.69 2x5sB1 ASP 109 HB3 -0.08 -0.17 -0.17 -0.04 2.70 2.24 2x5sB1 HIS 110 H 0.03 0.20 -0.24 -0.55 8.41 7.85 2x5sB1 HIS 110 HA -0.16 0.19 0.79 -0.75 4.63 4.69 2x5sB1 HIS 110 HB2 0.05 0.04 -0.05 -0.04 3.26 3.26 2x5sB1 HIS 110 HB3 -0.03 0.02 0.05 -0.04 3.20 3.19 2x5sB1 HIS 110 HD2 -0.02 0.21 -0.52 -0.04 6.97 6.60 2x5sB1 HIS 110 HE1 0.31 0.21 0.09 -0.04 7.75 8.32 2x5sB1 ARG 111 H -0.30 0.57 0.25 -0.55 8.46 8.43 2x5sB1 ARG 111 HA -0.14 0.20 0.71 -0.75 4.34 4.35 2x5sB1 ARG 111 HB2 -0.17 0.05 -0.16 -0.04 1.90 1.58 2x5sB1 ARG 111 HB3 -0.29 -0.09 0.03 -0.04 1.80 1.40 2x5sB1 ARG 111 HG2 -0.38 -0.02 -0.32 -0.04 1.67 0.91 2x5sB1 ARG 111 HG3 -0.42 0.05 -0.09 -0.04 1.67 1.17 2x5sB1 ARG 111 HD2 -1.22 0.02 -0.12 -0.04 3.22 1.85 2x5sB1 ARG 111 HD3 -0.78 -0.05 -0.12 -0.04 3.22 2.23 2x5sB1 ILE 112 H -0.19 0.27 -0.13 -0.55 8.25 7.65 2x5sB1 ILE 112 HA -0.04 0.30 0.72 -0.75 4.18 4.41 2x5sB1 ILE 112 HB -0.33 0.02 0.02 -0.04 1.89 1.55 2x5sB1 ILE 112 HG12 0.36 0.10 -0.03 -0.04 1.49 1.88 2x5sB1 ILE 112 HG13 0.09 -0.13 -0.53 -0.04 1.21 0.59 2x5sB1 ILE 112 HG23 -0.43 0.02 -0.16 -0.04 0.93 0.32 2x5sB1 ILE 112 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 2x5sB1 PRO 113 HA -0.27 0.13 0.39 -0.51 4.44 4.17 2x5sB1 PRO 113 HB2 -0.15 0.03 -0.03 -0.04 2.28 2.09 2x5sB1 PRO 113 HB3 -0.27 0.05 0.02 -0.04 2.02 1.78 2x5sB1 PRO 113 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.95 2x5sB1 PRO 113 HG3 -0.14 0.07 -0.02 -0.04 2.03 1.89 2x5sB1 PRO 113 HD2 -0.05 0.33 0.01 -0.04 3.68 3.93 2x5sB1 PRO 113 HD3 -0.20 0.09 -0.25 -0.04 3.65 3.25 2x5sB1 ASP 114 H -0.08 0.15 -0.12 -0.55 8.40 7.80 2x5sB1 ASP 114 HA -0.05 0.17 0.82 -0.75 4.63 4.82 2x5sB1 ASP 114 HB2 0.01 0.06 0.12 -0.04 2.71 2.85 2x5sB1 ASP 114 HB3 0.00 -0.02 0.22 -0.04 2.70 2.86 2x5sB1 THR 115 H -0.03 0.37 0.17 -0.55 8.28 8.25 2x5sB1 THR 115 HA -0.04 0.11 0.37 -0.75 4.39 4.07 2x5sB1 THR 115 HB 0.07 -0.03 0.12 -0.04 4.32 4.43 2x5sB1 THR 115 HG23 0.25 0.03 -0.01 -0.04 1.22 1.44 2x5sB1 LYS 116 H 0.06 0.05 -0.17 -0.55 8.42 7.81 2x5sB1 LYS 116 HA 0.20 0.20 0.61 -0.75 4.32 4.57 2x5sB1 LYS 116 HB2 0.06 -0.05 0.04 -0.04 1.87 1.88 2x5sB1 LYS 116 HB3 0.07 0.05 -0.02 -0.04 1.79 1.85 2x5sB1 LYS 116 HG2 0.06 -0.05 0.03 -0.04 1.46 1.45 2x5sB1 LYS 116 HG3 0.04 0.04 0.01 -0.04 1.46 1.51 2x5sB1 LYS 116 HD2 0.10 0.02 -0.06 -0.04 1.69 1.71 2x5sB1 LYS 116 HD3 0.04 0.05 -0.03 -0.04 1.68 1.70 2x5sB1 LYS 116 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2x5sB1 LYS 116 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 2x5sB1 LYS 117 H 0.05 0.08 -0.10 -0.55 8.42 7.89 2x5sB1 LYS 117 HA 0.10 0.09 0.54 -0.75 4.32 4.29 2x5sB1 LYS 117 HB2 0.11 -0.02 0.13 -0.04 1.87 2.05 2x5sB1 LYS 117 HB3 0.26 0.11 0.02 -0.04 1.79 2.14 2x5sB1 LYS 117 HG2 0.09 0.03 0.06 -0.04 1.46 1.59 2x5sB1 LYS 117 HG3 0.07 -0.10 0.05 -0.04 1.46 1.44 2x5sB1 LYS 117 HD2 0.11 -0.10 0.10 -0.04 1.69 1.76 2x5sB1 LYS 117 HD3 0.12 0.29 0.15 -0.04 1.68 2.20 2x5sB1 LYS 117 HE2 0.05 -0.04 0.03 -0.04 2.99 2.98 2x5sB1 LYS 117 HE3 0.05 -0.01 0.03 -0.04 2.99 3.03 2x5sB1 PHE 118 H -0.12 0.48 -0.21 -0.55 8.34 7.93 2x5sB1 PHE 118 HA -0.78 0.01 0.35 -0.75 4.62 3.45 2x5sB1 PHE 118 HB2 -0.88 -0.00 -0.01 -0.04 3.15 2.22 2x5sB1 PHE 118 HB3 -0.45 0.11 0.07 -0.04 3.06 2.75 2x5sB1 PHE 118 HD2 -0.93 0.05 -0.09 -0.04 7.28 6.26 2x5sB1 PHE 118 HE2 -0.98 0.02 -0.15 -0.04 7.38 6.23 2x5sB1 PHE 118 HZ -0.61 0.02 -0.14 -0.04 7.32 6.55 2x5sB1 TRP 119 H 0.12 0.36 -0.27 -0.55 7.97 7.63 2x5sB1 TRP 119 HA -0.33 0.01 0.36 -0.75 4.62 3.91 2x5sB1 TRP 119 HB2 -0.01 0.06 0.16 -0.04 3.23 3.40 2x5sB1 TRP 119 HB3 -0.05 -0.01 0.00 -0.04 3.23 3.12 2x5sB1 TRP 119 HD1 0.10 0.20 0.08 -0.04 7.22 7.56 2x5sB1 TRP 119 HE1 0.11 0.45 0.05 -0.04 10.20 10.77 2x5sB1 TRP 119 HE3 -0.12 -0.09 -0.02 -0.04 7.59 7.32 2x5sB1 TRP 119 HZ2 0.08 0.06 0.06 -0.04 7.44 7.60 2x5sB1 TRP 119 HZ3 -0.08 0.00 -0.11 -0.04 7.13 6.90 2x5sB1 TRP 119 HH2 0.00 0.02 -0.12 -0.04 7.19 7.05 2x5sB1 LYS 120 H 0.11 0.61 -0.11 -0.55 8.42 8.48 2x5sB1 LYS 120 HA 0.08 0.02 0.48 -0.75 4.32 4.14 2x5sB1 LYS 120 HB2 0.08 0.00 0.12 -0.04 1.87 2.03 2x5sB1 LYS 120 HB3 0.08 0.10 0.19 -0.04 1.79 2.12 2x5sB1 LYS 120 HG2 0.06 0.00 -0.22 -0.04 1.46 1.26 2x5sB1 LYS 120 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 2x5sB1 LYS 120 HD2 0.06 -0.04 0.00 -0.04 1.69 1.67 2x5sB1 LYS 120 HD3 0.08 0.02 0.00 -0.04 1.68 1.73 2x5sB1 LYS 120 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2x5sB1 LYS 120 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 2x5sB1 THR 121 H 0.00 0.52 -0.34 -0.55 8.28 7.92 2x5sB1 THR 121 HA 0.07 0.05 0.42 -0.75 4.39 4.17 2x5sB1 THR 121 HB 0.10 0.11 0.08 -0.04 4.32 4.58 2x5sB1 THR 121 HG23 0.20 -0.01 -0.12 -0.04 1.22 1.25 2x5sB1 VAL 122 H -0.34 0.62 0.02 -0.55 8.24 7.99 2x5sB1 VAL 122 HA -0.02 0.00 0.39 -0.75 4.13 3.74 2x5sB1 VAL 122 HB -0.34 0.07 0.04 -0.04 2.12 1.84 2x5sB1 VAL 122 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 2x5sB1 VAL 122 HG23 -1.40 0.07 -0.07 -0.04 0.95 -0.50 2x5sB1 LYS 123 H 0.05 0.63 -0.28 -0.55 8.42 8.28 2x5sB1 LYS 123 HA 0.06 0.03 0.39 -0.75 4.32 4.05 2x5sB1 LYS 123 HB2 0.06 0.13 0.14 -0.04 1.87 2.16 2x5sB1 LYS 123 HB3 0.04 -0.06 -0.03 -0.04 1.79 1.70 2x5sB1 LYS 123 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 2x5sB1 LYS 123 HG3 0.19 0.12 0.03 -0.04 1.46 1.76 2x5sB1 LYS 123 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 2x5sB1 LYS 123 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2x5sB1 LYS 123 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2x5sB1 LYS 123 HE3 0.07 0.01 -0.10 -0.04 2.99 2.93 2x5sB1 LYS 124 H 0.03 0.44 -0.24 -0.55 8.42 8.09 2x5sB1 LYS 124 HA 0.00 0.00 0.45 -0.75 4.32 4.02 2x5sB1 LYS 124 HB2 0.03 0.05 0.15 -0.04 1.87 2.05 2x5sB1 LYS 124 HB3 0.04 0.18 0.18 -0.04 1.79 2.14 2x5sB1 LYS 124 HG2 0.02 -0.03 -0.22 -0.04 1.46 1.19 2x5sB1 LYS 124 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 2x5sB1 LYS 124 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2x5sB1 LYS 124 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 2x5sB1 LYS 124 HE2 0.02 -0.08 0.06 -0.04 2.99 2.95 2x5sB1 LYS 124 HE3 0.03 -0.04 -0.15 -0.04 2.99 2.79 2x5sB1 ALA 125 H 0.02 0.53 -0.19 -0.55 8.40 8.21 2x5sB1 ALA 125 HA -0.20 0.01 0.38 -0.75 4.34 3.77 2x5sB1 ALA 125 HB3 -0.11 0.02 0.00 -0.04 1.41 1.28 2x5sB1 LEU 126 H -0.05 0.52 -0.27 -0.55 8.37 8.02 2x5sB1 LEU 126 HA -0.12 -0.01 0.39 -0.75 4.35 3.85 2x5sB1 LEU 126 HB2 -0.01 0.13 0.16 -0.04 1.64 1.88 2x5sB1 LEU 126 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.50 2x5sB1 LEU 126 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 2x5sB1 LEU 126 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 2x5sB1 LEU 126 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2x5sB1 ASP 127 H -0.05 0.61 -0.09 -0.55 8.40 8.31 2x5sB1 ASP 127 HA -0.06 0.02 0.49 -0.75 4.63 4.33 2x5sB1 ASP 127 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 2x5sB1 ASP 127 HB3 -0.03 0.13 0.15 -0.04 2.70 2.91 2x5sB1 ALA 128 H -0.11 0.47 -0.29 -0.55 8.40 7.92 2x5sB1 ALA 128 HA 0.00 0.01 0.33 -0.75 4.34 3.92 2x5sB1 ALA 128 HB3 0.07 0.02 0.00 -0.04 1.41 1.46 2x5sB1 LEU 129 H -0.51 0.72 -0.04 -0.55 8.37 7.99 2x5sB1 LEU 129 HA -0.07 0.05 0.36 -0.75 4.35 3.94 2x5sB1 LEU 129 HB2 -0.52 0.07 0.05 -0.04 1.64 1.20 2x5sB1 LEU 129 HB3 -0.18 0.17 0.12 -0.04 1.64 1.72 2x5sB1 LEU 129 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 2x5sB1 LEU 129 HD13 0.20 -0.06 -0.05 -0.04 0.93 0.98 2x5sB1 LEU 129 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 2x5sB1 GLU 130 H -0.10 0.50 -0.32 -0.55 8.60 8.13 2x5sB1 GLU 130 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 2x5sB1 GLU 130 HB2 -0.05 0.05 0.12 -0.04 2.09 2.17 2x5sB1 GLU 130 HB3 -0.08 0.11 0.09 -0.04 1.99 2.07 2x5sB1 GLU 130 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 2x5sB1 GLU 130 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.23 2x5sB1 LYS 131 H -0.20 0.35 -0.25 -0.55 8.42 7.77 2x5sB1 LYS 131 HA -0.24 0.03 0.62 -0.75 4.32 3.97 2x5sB1 LYS 131 HB2 -0.80 0.08 0.17 -0.04 1.87 1.28 2x5sB1 LYS 131 HB3 -1.24 -0.07 -0.02 -0.04 1.79 0.42 2x5sB1 LYS 131 HG2 -0.27 -0.08 0.02 -0.04 1.46 1.10 2x5sB1 LYS 131 HG3 -0.21 -0.01 -0.01 -0.04 1.46 1.18 2x5sB1 LYS 131 HD2 -0.15 0.14 -0.18 -0.04 1.69 1.47 2x5sB1 LYS 131 HD3 -0.23 -0.04 -0.07 -0.04 1.68 1.30 2x5sB1 LYS 131 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.80 2x5sB1 LYS 131 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 2x5sB1 TYR 132 H -0.00 0.41 -0.04 -0.55 8.29 8.11 2x5sB1 TYR 132 HA 0.06 0.14 0.91 -0.75 4.56 4.91 2x5sB1 TYR 132 HB2 0.23 0.10 -0.15 -0.04 3.06 3.20 2x5sB1 TYR 132 HB3 0.07 -0.08 -0.00 -0.04 2.98 2.92 2x5sB1 TYR 132 HD2 0.11 0.02 -0.12 -0.04 7.15 7.13 2x5sB1 TYR 132 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.71 2x5sB1 ASP 133 H 0.16 0.51 0.12 -0.55 8.40 8.65 2x5sB1 ASP 133 HA 0.20 0.05 0.39 -0.75 4.63 4.51 2x5sB1 ASP 133 HB2 0.11 0.14 0.03 -0.04 2.71 2.95 2x5sB1 ASP 133 HB3 0.11 -0.20 0.20 -0.04 2.70 2.77 2x5sB1 GLY 134 H 0.15 -0.03 0.18 -0.55 8.43 8.18 2x5sB1 GLY 134 HA2 0.09 -0.07 0.40 -0.51 4.01 3.91 2x5sB1 GLY 134 HA3 0.04 0.22 0.59 -0.51 4.01 4.35 2x5sB1 LEU 135 H 0.03 0.69 0.40 -0.55 8.37 8.95 2x5sB1 LEU 135 HA 0.44 0.15 0.88 -0.75 4.35 5.07 2x5sB1 LEU 135 HB2 0.16 -0.03 0.08 -0.04 1.64 1.81 2x5sB1 LEU 135 HB3 0.43 -0.01 -0.01 -0.04 1.64 2.01 2x5sB1 LEU 135 HG 0.11 -0.01 -0.08 -0.04 1.64 1.61 2x5sB1 LEU 135 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 2x5sB1 LEU 135 HD23 0.18 0.02 -0.18 -0.04 0.89 0.86 2x5sB1 PHE 136 H 0.50 0.65 0.39 -0.55 8.34 9.32 2x5sB1 PHE 136 HA 0.01 0.25 1.05 -0.75 4.62 5.18 2x5sB1 PHE 136 HB2 -0.06 0.06 0.15 -0.04 3.15 3.26 2x5sB1 PHE 136 HB3 -0.31 -0.00 -0.08 -0.04 3.06 2.63 2x5sB1 PHE 136 HD2 -0.03 0.02 -0.23 -0.04 7.28 6.99 2x5sB1 PHE 136 HE2 0.06 0.09 -0.28 -0.04 7.38 7.21 2x5sB1 PHE 136 HZ 0.18 0.05 -0.38 -0.04 7.32 7.13 2x5sB1 THR 137 H -0.03 0.68 0.38 -0.55 8.28 8.77 2x5sB1 THR 137 HA 0.06 0.30 0.97 -0.75 4.39 4.96 2x5sB1 THR 137 HB 0.06 -0.11 0.07 -0.04 4.32 4.30 2x5sB1 THR 137 HG23 0.54 0.00 -0.10 -0.04 1.22 1.62 2x5sB1 PHE 138 H 0.02 0.23 0.18 -0.55 8.34 8.22 2x5sB1 PHE 138 HA -0.11 0.29 0.98 -0.75 4.62 5.03 2x5sB1 PHE 138 HB2 -0.23 -0.13 0.11 -0.04 3.15 2.86 2x5sB1 PHE 138 HB3 -0.19 0.05 -0.07 -0.04 3.06 2.81 2x5sB1 PHE 138 HD2 -0.14 0.05 -0.29 -0.04 7.28 6.85 2x5sB1 PHE 138 HE2 -0.13 0.05 -0.39 -0.04 7.38 6.87 2x5sB1 PHE 138 HZ -0.16 0.03 -0.18 -0.04 7.32 6.96 2x5sB1 GLY 139 H -0.11 0.60 0.18 -0.55 8.43 8.55 2x5sB1 GLY 139 HA2 -0.18 0.31 0.77 -0.51 4.01 4.40 2x5sB1 GLY 139 HA3 -0.16 -0.00 0.19 -0.51 4.01 3.53 2x5sB1 ILE 140 H -0.24 0.53 0.32 -0.55 8.25 8.30 2x5sB1 ILE 140 HA -0.31 0.24 0.81 -0.75 4.18 4.16 2x5sB1 ILE 140 HB 0.14 -0.13 0.09 -0.04 1.89 1.94 2x5sB1 ILE 140 HG12 -0.67 0.06 0.01 -0.04 1.49 0.86 2x5sB1 ILE 140 HG13 -0.79 -0.06 -0.05 -0.04 1.21 0.27 2x5sB1 ILE 140 HG23 0.12 0.06 -0.00 -0.04 0.93 1.07 2x5sB1 ILE 140 HD13 -0.47 0.03 -0.12 -0.04 0.88 0.27 2x5sB1 VAL 141 H -0.26 0.36 0.25 -0.55 8.24 8.04 2x5sB1 VAL 141 HA -0.30 0.14 0.57 -0.75 4.13 3.79 2x5sB1 VAL 141 HB -0.18 -0.06 0.18 -0.04 2.12 2.02 2x5sB1 VAL 141 HG13 -0.16 0.02 -0.13 -0.04 0.97 0.66 2x5sB1 VAL 141 HG23 -0.15 0.01 -0.01 -0.04 0.95 0.75 2x5sB1 PRO 142 HA -2.43 -0.06 0.46 -0.51 4.44 1.90 2x5sB1 PRO 142 HB2 -0.24 0.02 -0.02 -0.04 2.28 2.01 2x5sB1 PRO 142 HB3 -0.65 -0.01 0.10 -0.04 2.02 1.42 2x5sB1 PRO 142 HG2 -0.13 0.09 -0.01 -0.04 2.03 1.95 2x5sB1 PRO 142 HG3 -0.72 -0.06 0.00 -0.04 2.03 1.21 2x5sB1 PRO 142 HD2 -0.28 0.13 0.27 -0.04 3.68 3.76 2x5sB1 PRO 142 HD3 -0.41 0.20 0.50 -0.04 3.65 3.89 2x5sB1 THR 143 H -0.25 0.03 0.24 -0.55 8.28 7.75 2x5sB1 THR 143 HA -0.03 0.24 0.82 -0.75 4.39 4.66 2x5sB1 THR 143 HB 0.07 0.00 0.13 -0.04 4.32 4.48 2x5sB1 THR 143 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 2x5sB1 ARG 144 H 0.36 0.10 0.14 -0.55 8.46 8.52 2x5sB1 ARG 144 HA 0.15 0.21 0.46 -0.75 4.34 4.40 2x5sB1 ARG 144 HB2 0.15 0.03 0.04 -0.04 1.90 2.07 2x5sB1 ARG 144 HB3 0.17 0.14 -0.10 -0.04 1.80 1.97 2x5sB1 ARG 144 HG2 0.49 -0.08 -0.04 -0.04 1.67 2.00 2x5sB1 ARG 144 HG3 0.28 -0.09 -0.27 -0.04 1.67 1.55 2x5sB1 ARG 144 HD2 0.07 0.01 -0.09 -0.04 3.22 3.16 2x5sB1 ARG 144 HD3 0.12 0.08 -0.07 -0.04 3.22 3.31 2x5sB1 PRO 145 HA 0.24 0.19 0.40 -0.51 4.44 4.76 2x5sB1 PRO 145 HB2 0.06 -0.01 0.11 -0.04 2.28 2.40 2x5sB1 PRO 145 HB3 0.07 0.06 -0.05 -0.04 2.02 2.06 2x5sB1 PRO 145 HG2 0.07 -0.02 0.08 -0.04 2.03 2.11 2x5sB1 PRO 145 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 2x5sB1 PRO 145 HD2 0.10 0.09 0.12 -0.04 3.68 3.95 2x5sB1 PRO 145 HD3 0.09 0.18 0.10 -0.04 3.65 3.98 2x5sB1 GLU 146 H 0.54 0.50 0.11 -0.55 8.60 9.20 2x5sB1 GLU 146 HA 0.02 0.00 0.34 -0.75 4.29 3.90 2x5sB1 GLU 146 HB2 0.03 0.03 0.00 -0.04 2.09 2.11 2x5sB1 GLU 146 HB3 0.05 0.09 0.12 -0.04 1.99 2.21 2x5sB1 GLU 146 HG2 -1.64 0.06 -0.04 -0.04 2.34 0.68 2x5sB1 GLU 146 HG3 -0.70 -0.20 -0.18 -0.04 2.34 1.22 2x5sB1 THR 147 H -0.03 0.11 0.22 -0.55 8.28 8.03 2x5sB1 THR 147 HA 0.13 0.28 0.67 -0.75 4.39 4.71 2x5sB1 THR 147 HB 0.02 0.09 0.10 -0.04 4.32 4.49 2x5sB1 THR 147 HG23 0.01 0.02 0.01 -0.04 1.22 1.23 2x5sB1 GLY 148 H -0.25 -0.03 -0.06 -0.55 8.43 7.55 2x5sB1 GLY 148 HA2 -0.11 0.09 0.35 -0.51 4.01 3.84 2x5sB1 GLY 148 HA3 -0.34 -0.07 0.28 -0.51 4.01 3.37 2x5sB1 TYR 149 H -0.17 0.16 -0.43 -0.55 8.29 7.30 2x5sB1 TYR 149 HA -0.07 0.14 0.90 -0.75 4.56 4.78 2x5sB1 TYR 149 HB2 -0.65 0.06 -0.05 -0.04 3.06 2.38 2x5sB1 TYR 149 HB3 -0.24 0.12 0.10 -0.04 2.98 2.91 2x5sB1 TYR 149 HD2 -1.54 0.09 -0.06 -0.04 7.15 5.59 2x5sB1 TYR 149 HE2 -1.23 -0.07 0.01 -0.04 6.85 5.52 2x5sB1 GLY 150 H 0.13 0.09 0.18 -0.55 8.43 8.30 2x5sB1 GLY 150 HA2 0.28 0.15 0.76 -0.51 4.01 4.68 2x5sB1 GLY 150 HA3 0.16 -0.03 0.38 -0.51 4.01 4.01 2x5sB1 TYR 151 H 0.35 1.07 0.44 -0.55 8.29 9.60 2x5sB1 TYR 151 HA 0.18 0.22 1.06 -0.75 4.56 5.27 2x5sB1 TYR 151 HB2 0.04 0.06 0.01 -0.04 3.06 3.13 2x5sB1 TYR 151 HB3 -0.00 -0.02 -0.05 -0.04 2.98 2.86 2x5sB1 TYR 151 HD2 0.17 0.01 -0.26 -0.04 7.15 7.02 2x5sB1 TYR 151 HE2 0.29 0.06 -0.10 -0.04 6.85 7.07 2x5sB1 ILE 152 H 0.09 0.62 0.32 -0.55 8.25 8.72 2x5sB1 ILE 152 HA -0.25 0.19 1.05 -0.75 4.18 4.42 2x5sB1 ILE 152 HB -0.18 -0.07 -0.02 -0.04 1.89 1.59 2x5sB1 ILE 152 HG12 -0.00 0.05 -0.24 -0.04 1.49 1.26 2x5sB1 ILE 152 HG13 -0.01 -0.03 -0.35 -0.04 1.21 0.78 2x5sB1 ILE 152 HG23 -0.54 0.04 -0.21 -0.04 0.93 0.18 2x5sB1 ILE 152 HD13 -0.04 -0.02 -0.21 -0.04 0.88 0.57 2x5sB1 GLU 153 H -0.31 0.84 0.28 -0.55 8.60 8.86 2x5sB1 GLU 153 HA -0.87 0.20 0.81 -0.75 4.29 3.67 2x5sB1 GLU 153 HB2 -0.36 -0.08 -0.03 -0.04 2.09 1.58 2x5sB1 GLU 153 HB3 -0.30 -0.13 0.09 -0.04 1.99 1.60 2x5sB1 GLU 153 HG2 -0.49 0.24 -0.06 -0.04 2.34 1.99 2x5sB1 GLU 153 HG3 -1.43 0.01 0.03 -0.04 2.34 0.91 2x5sB1 ILE 154 H -0.51 0.71 0.35 -0.55 8.25 8.25 2x5sB1 ILE 154 HA -0.29 0.00 0.37 -0.75 4.18 3.51 2x5sB1 ILE 154 HB -0.31 -0.01 0.13 -0.04 1.89 1.66 2x5sB1 ILE 154 HG12 -0.34 0.09 -0.27 -0.04 1.49 0.93 2x5sB1 ILE 154 HG13 -0.38 0.05 -0.09 -0.04 1.21 0.75 2x5sB1 ILE 154 HG23 -0.52 0.05 -0.07 -0.04 0.93 0.35 2x5sB1 ILE 154 HD13 -0.38 -0.03 -0.20 -0.04 0.88 0.23 2x5sB1 GLY 155 H -0.11 0.40 0.19 -0.55 8.43 8.36 2x5sB1 GLY 155 HA2 -0.10 0.15 0.79 -0.51 4.01 4.34 2x5sB1 GLY 155 HA3 -0.09 -0.03 0.26 -0.51 4.01 3.64 2x5sB1 GLU 156 H -0.06 0.11 0.11 -0.55 8.60 8.21 2x5sB1 GLU 156 HA -0.04 0.05 0.47 -0.75 4.29 4.01 2x5sB1 GLU 156 HB2 -0.05 0.02 0.11 -0.04 2.09 2.13 2x5sB1 GLU 156 HB3 -0.07 -0.03 0.13 -0.04 1.99 1.98 2x5sB1 GLU 156 HG2 -0.10 0.09 -0.36 -0.04 2.34 1.93 2x5sB1 GLU 156 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 2x5sB1 GLU 157 H -0.09 0.12 0.20 -0.55 8.60 8.29 2x5sB1 GLU 157 HA -0.52 0.14 0.78 -0.75 4.29 3.94 2x5sB1 GLU 157 HB2 -0.20 0.03 0.11 -0.04 2.09 1.98 2x5sB1 GLU 157 HB3 -0.15 -0.03 0.15 -0.04 1.99 1.92 2x5sB1 GLU 157 HG2 -0.25 -0.07 -0.27 -0.04 2.34 1.71 2x5sB1 GLU 157 HG3 -0.68 0.11 0.07 -0.04 2.34 1.79 2x5sB1 LEU 158 H -0.35 0.50 0.38 -0.55 8.37 8.36 2x5sB1 LEU 158 HA -0.22 0.11 0.72 -0.75 4.35 4.21 2x5sB1 LEU 158 HB2 -0.58 0.03 -0.03 -0.04 1.64 1.02 2x5sB1 LEU 158 HB3 -1.07 0.01 0.02 -0.04 1.64 0.56 2x5sB1 LEU 158 HG -0.33 -0.03 -0.10 -0.04 1.64 1.14 2x5sB1 LEU 158 HD13 -0.60 0.01 -0.19 -0.04 0.93 0.10 2x5sB1 LEU 158 HD23 -0.26 0.00 -0.18 -0.04 0.89 0.41 2x5sB1 GLU 159 H -0.24 0.42 0.22 -0.55 8.60 8.45 2x5sB1 GLU 159 HA -0.02 0.07 0.56 -0.75 4.29 4.14 2x5sB1 GLU 159 HB2 0.16 0.20 -0.34 -0.04 2.09 2.07 2x5sB1 GLU 159 HB3 0.05 -0.03 -0.23 -0.04 1.99 1.74 2x5sB1 GLU 159 HG2 0.04 0.12 -0.07 -0.04 2.34 2.38 2x5sB1 GLU 159 HG3 0.05 -0.05 0.08 -0.04 2.34 2.37 2x5sB1 GLU 160 H -0.01 0.16 0.13 -0.55 8.60 8.33 2x5sB1 GLU 160 HA -0.04 0.04 0.49 -0.75 4.29 4.02 2x5sB1 GLU 160 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 2x5sB1 GLU 160 HB3 0.00 0.02 0.15 -0.04 1.99 2.13 2x5sB1 GLU 160 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 2x5sB1 GLU 160 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 2x5sB1 GLY 161 H 0.06 0.16 0.23 -0.55 8.43 8.34 2x5sB1 GLY 161 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 2x5sB1 GLY 161 HA3 0.04 0.13 0.50 -0.51 4.01 4.16 2x5sB1 VAL 162 H -0.08 0.42 -0.33 -0.55 8.24 7.70 2x5sB1 VAL 162 HA 0.07 0.29 1.01 -0.75 4.13 4.74 2x5sB1 VAL 162 HB -0.02 -0.10 -0.03 -0.04 2.12 1.93 2x5sB1 VAL 162 HG13 0.16 0.00 -0.19 -0.04 0.97 0.91 2x5sB1 VAL 162 HG23 0.08 0.02 -0.26 -0.04 0.95 0.75 2x5sB1 HIS 163 H 0.06 0.73 0.30 -0.55 8.41 8.95 2x5sB1 HIS 163 HA -0.14 0.12 1.08 -0.75 4.63 4.94 2x5sB1 HIS 163 HB2 -0.14 -0.06 -0.04 -0.04 3.26 2.98 2x5sB1 HIS 163 HB3 -0.14 0.09 -0.07 -0.04 3.20 3.03 2x5sB1 HIS 163 HD2 -0.08 -0.06 -0.52 -0.04 6.97 6.27 2x5sB1 HIS 163 HE1 -0.07 0.00 -0.03 -0.04 7.75 7.61 2x5sB1 LYS 164 H -0.10 0.73 0.25 -0.55 8.42 8.75 2x5sB1 LYS 164 HA -0.15 0.17 0.77 -0.75 4.32 4.36 2x5sB1 LYS 164 HB2 -0.09 -0.18 0.14 -0.04 1.87 1.70 2x5sB1 LYS 164 HB3 -0.10 0.11 0.00 -0.04 1.79 1.77 2x5sB1 LYS 164 HG2 -0.13 0.08 -0.00 -0.04 1.46 1.36 2x5sB1 LYS 164 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.24 2x5sB1 LYS 164 HD2 -0.08 -0.11 0.01 -0.04 1.69 1.47 2x5sB1 LYS 164 HD3 -0.07 0.07 0.01 -0.04 1.68 1.65 2x5sB1 LYS 164 HE2 -0.09 0.05 -0.04 -0.04 2.99 2.88 2x5sB1 LYS 164 HE3 -0.10 -0.02 -0.07 -0.04 2.99 2.76 2x5sB1 VAL 165 H -0.14 0.71 0.24 -0.55 8.24 8.51 2x5sB1 VAL 165 HA -0.22 0.12 0.74 -0.75 4.13 4.02 2x5sB1 VAL 165 HB -0.14 0.07 0.01 -0.04 2.12 2.02 2x5sB1 VAL 165 HG13 -0.61 -0.01 -0.28 -0.04 0.97 0.03 2x5sB1 VAL 165 HG23 -0.22 -0.03 -0.41 -0.04 0.95 0.25 2x5sB1 ALA 166 H -0.20 0.43 -0.01 -0.55 8.40 8.07 2x5sB1 ALA 166 HA -0.09 0.05 0.52 -0.75 4.34 4.06 2x5sB1 ALA 166 HB3 -0.14 -0.02 -0.08 -0.04 1.41 1.12 2x5sB1 GLN 167 H -0.24 0.30 0.01 -0.55 8.47 7.99 2x5sB1 GLN 167 HA -0.01 0.14 0.44 -0.75 4.36 4.18 2x5sB1 GLN 167 HB2 -0.02 0.18 -0.34 -0.04 2.15 1.92 2x5sB1 GLN 167 HB3 -0.05 -0.11 -0.17 -0.04 2.02 1.65 2x5sB1 GLN 167 HG2 0.09 0.17 -0.08 -0.04 2.40 2.54 2x5sB1 GLN 167 HG3 0.07 0.03 0.13 -0.04 2.39 2.58 2x5sB1 GLN 167 HE21 0.08 -0.06 -0.00 -0.04 6.97 6.94 2x5sB1 GLN 167 HE22 0.09 0.04 0.04 -0.04 7.69 7.82 2x5sB1 PHE 168 H 0.23 0.24 0.15 -0.55 8.34 8.41 2x5sB1 PHE 168 HA 0.04 0.18 1.01 -0.75 4.62 5.09 2x5sB1 PHE 168 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 2x5sB1 PHE 168 HB3 0.05 -0.04 -0.02 -0.04 3.06 3.01 2x5sB1 PHE 168 HD2 0.03 0.06 -0.06 -0.04 7.28 7.26 2x5sB1 PHE 168 HE2 0.05 0.07 -0.12 -0.04 7.38 7.33 2x5sB1 PHE 168 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.22 2x5sB1 ARG 169 H 0.23 0.73 0.22 -0.55 8.46 9.10 2x5sB1 ARG 169 HA 0.20 0.13 0.82 -0.75 4.34 4.73 2x5sB1 ARG 169 HB2 0.12 -0.06 -0.04 -0.04 1.90 1.88 2x5sB1 ARG 169 HB3 0.21 0.06 -0.01 -0.04 1.80 2.02 2x5sB1 ARG 169 HG2 0.16 0.20 -0.42 -0.04 1.67 1.57 2x5sB1 ARG 169 HG3 0.19 -0.03 -0.33 -0.04 1.67 1.45 2x5sB1 ARG 169 HD2 0.35 -0.02 -0.09 -0.04 3.22 3.42 2x5sB1 ARG 169 HD3 0.21 0.00 -0.04 -0.04 3.22 3.35 2x5sB1 GLU 170 H 0.19 0.14 0.09 -0.55 8.60 8.47 2x5sB1 GLU 170 HA 0.21 0.01 0.65 -0.75 4.29 4.40 2x5sB1 GLU 170 HB2 0.15 0.07 0.06 -0.04 2.09 2.32 2x5sB1 GLU 170 HB3 0.14 -0.08 0.16 -0.04 1.99 2.17 2x5sB1 GLU 170 HG2 0.11 -0.03 -0.07 -0.04 2.34 2.30 2x5sB1 GLU 170 HG3 0.15 0.05 -0.00 -0.04 2.34 2.50 2x5sB1 LYS 171 H 0.17 0.01 0.09 -0.55 8.42 8.13 2x5sB1 LYS 171 HA 0.28 0.28 0.40 -0.75 4.32 4.52 2x5sB1 LYS 171 HB2 0.10 -0.12 0.10 -0.04 1.87 1.90 2x5sB1 LYS 171 HB3 0.10 0.22 0.11 -0.04 1.79 2.18 2x5sB1 LYS 171 HG2 0.13 0.05 -0.20 -0.04 1.46 1.40 2x5sB1 LYS 171 HG3 0.11 -0.14 0.04 -0.04 1.46 1.43 2x5sB1 LYS 171 HD2 0.05 -0.09 0.00 -0.04 1.69 1.61 2x5sB1 LYS 171 HD3 0.03 0.22 0.07 -0.04 1.68 1.96 2x5sB1 LYS 171 HE2 0.07 0.01 -0.19 -0.04 2.99 2.83 2x5sB1 LYS 171 HE3 0.06 -0.09 -0.01 -0.04 2.99 2.91 2x5sB1 PRO 172 HA 0.05 0.16 0.80 -0.51 4.44 4.93 2x5sB1 ASP 173 H -0.08 0.11 0.15 -0.55 8.40 8.03 2x5sB1 ASP 173 HA -0.03 0.16 0.62 -0.75 4.63 4.62 2x5sB1 LEU 174 H -0.04 0.19 0.17 -0.55 8.37 8.15 2x5sB1 LEU 174 HA -0.02 0.17 0.31 -0.75 4.35 4.06 2x5sB1 LEU 174 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 2x5sB1 LEU 174 HB3 -0.03 -0.05 0.14 -0.04 1.64 1.67 2x5sB1 LEU 174 HG -0.01 -0.00 -0.14 -0.04 1.64 1.44 2x5sB1 LEU 174 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 2x5sB1 LEU 174 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2x5sB1 GLU 175 H -0.07 0.08 -0.12 -0.55 8.60 7.95 2x5sB1 GLU 175 HA -0.08 0.14 0.53 -0.75 4.29 4.12 2x5sB1 GLU 175 HB2 -0.06 0.02 0.09 -0.04 2.09 2.10 2x5sB1 GLU 175 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.85 2x5sB1 GLU 175 HG2 -0.07 0.03 -0.06 -0.04 2.34 2.21 2x5sB1 GLU 175 HG3 -0.09 0.01 -0.09 -0.04 2.34 2.13 2x5sB1 THR 176 H -0.18 0.00 -0.21 -0.55 8.28 7.34 2x5sB1 THR 176 HA -0.42 0.08 0.42 -0.75 4.39 3.71 2x5sB1 THR 176 HB -0.35 0.05 0.11 -0.04 4.32 4.09 2x5sB1 THR 176 HG23 -0.89 0.03 -0.06 -0.04 1.22 0.26 2x5sB1 ALA 177 H -0.24 0.90 -0.17 -0.55 8.40 8.35 2x5sB1 ALA 177 HA -0.27 0.05 0.37 -0.75 4.34 3.74 2x5sB1 ALA 177 HB3 0.02 0.01 -0.18 -0.04 1.41 1.22 2x5sB1 LYS 178 H -0.11 0.61 -0.16 -0.55 8.42 8.21 2x5sB1 LYS 178 HA -0.00 -0.00 0.48 -0.75 4.32 4.04 2x5sB1 LYS 178 HB2 -0.03 0.04 0.17 -0.04 1.87 2.01 2x5sB1 LYS 178 HB3 -0.07 0.09 0.17 -0.04 1.79 1.95 2x5sB1 LYS 178 HG2 -0.02 0.00 -0.10 -0.04 1.46 1.30 2x5sB1 LYS 178 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 2x5sB1 LYS 178 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 2x5sB1 LYS 178 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 2x5sB1 LYS 178 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2x5sB1 LYS 178 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 2x5sB1 LYS 179 H -0.22 0.45 -0.27 -0.55 8.42 7.82 2x5sB1 LYS 179 HA -0.07 0.05 0.53 -0.75 4.32 4.08 2x5sB1 LYS 179 HB2 -0.31 0.07 0.15 -0.04 1.87 1.74 2x5sB1 LYS 179 HB3 -0.16 -0.01 -0.04 -0.04 1.79 1.54 2x5sB1 LYS 179 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.36 2x5sB1 LYS 179 HG3 -0.10 -0.00 -0.02 -0.04 1.46 1.30 2x5sB1 LYS 179 HD2 -0.16 -0.05 -0.09 -0.04 1.69 1.35 2x5sB1 LYS 179 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.51 2x5sB1 LYS 179 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 2x5sB1 LYS 179 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 2x5sB1 PHE 180 H -0.31 0.42 -0.23 -0.55 8.34 7.66 2x5sB1 PHE 180 HA -0.44 0.01 0.40 -0.75 4.62 3.85 2x5sB1 PHE 180 HB2 -0.36 0.17 0.13 -0.04 3.15 3.05 2x5sB1 PHE 180 HB3 -0.35 -0.05 -0.09 -0.04 3.06 2.53 2x5sB1 PHE 180 HD2 -1.30 -0.01 -0.09 -0.04 7.28 5.83 2x5sB1 PHE 180 HE2 -0.56 0.02 -0.11 -0.04 7.38 6.69 2x5sB1 PHE 180 HZ -0.23 -0.02 -0.09 -0.04 7.32 6.94 2x5sB1 VAL 181 H 0.05 0.34 -0.28 -0.55 8.24 7.81 2x5sB1 VAL 181 HA 0.05 0.10 0.44 -0.75 4.13 3.97 2x5sB1 VAL 181 HB 0.04 0.02 0.01 -0.04 2.12 2.15 2x5sB1 VAL 181 HG13 0.01 0.01 -0.22 -0.04 0.97 0.72 2x5sB1 VAL 181 HG23 0.14 0.09 -0.13 -0.04 0.95 1.00 2x5sB1 GLU 182 H 0.02 0.46 -0.06 -0.55 8.60 8.47 2x5sB1 GLU 182 HA 0.01 0.03 0.37 -0.75 4.29 3.95 2x5sB1 GLU 182 HB2 0.00 -0.00 0.13 -0.04 2.09 2.18 2x5sB1 GLU 182 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 2x5sB1 GLU 182 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 2x5sB1 GLU 182 HG3 -0.00 -0.07 -0.00 -0.04 2.34 2.23 2x5sB1 SER 183 H 0.07 0.28 -0.54 -0.55 8.46 7.71 2x5sB1 SER 183 HA 0.05 0.03 0.40 -0.75 4.49 4.21 2x5sB1 SER 183 HB2 0.16 -0.06 0.01 -0.04 3.95 4.03 2x5sB1 SER 183 HB3 0.13 0.11 0.11 -0.04 3.93 4.23 2x5sB1 GLY 184 H 0.08 0.32 -0.15 -0.55 8.43 8.13 2x5sB1 GLY 184 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 2x5sB1 GLY 184 HA3 -0.01 0.10 0.64 -0.51 4.01 4.24 2x5sB1 ARG 185 H 0.17 0.09 -0.09 -0.55 8.46 8.08 2x5sB1 ARG 185 HA -0.16 0.22 0.85 -0.75 4.34 4.50 2x5sB1 ARG 185 HB2 0.06 -0.03 0.01 -0.04 1.90 1.90 2x5sB1 ARG 185 HB3 -0.27 0.00 0.17 -0.04 1.80 1.66 2x5sB1 ARG 185 HG2 -0.06 0.08 -0.19 -0.04 1.67 1.46 2x5sB1 ARG 185 HG3 0.03 0.06 -0.27 -0.04 1.67 1.45 2x5sB1 ARG 185 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.12 2x5sB1 ARG 185 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2x5sB1 PHE 186 H 0.13 0.23 0.01 -0.55 8.34 8.15 2x5sB1 PHE 186 HA -0.17 0.33 1.00 -0.75 4.62 5.02 2x5sB1 PHE 186 HB2 -0.12 0.06 0.02 -0.04 3.15 3.07 2x5sB1 PHE 186 HB3 -0.20 -0.03 -0.06 -0.04 3.06 2.74 2x5sB1 PHE 186 HD2 -0.36 -0.07 -0.18 -0.04 7.28 6.62 2x5sB1 PHE 186 HE2 -0.14 -0.01 -0.12 -0.04 7.38 7.07 2x5sB1 PHE 186 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.25 2x5sB1 LEU 187 H 0.00 0.41 0.31 -0.55 8.37 8.54 2x5sB1 LEU 187 HA -0.18 0.26 0.82 -0.75 4.35 4.50 2x5sB1 LEU 187 HB2 -0.15 -0.07 -0.06 -0.04 1.64 1.31 2x5sB1 LEU 187 HB3 -0.19 -0.03 -0.21 -0.04 1.64 1.17 2x5sB1 LEU 187 HG -0.19 -0.04 -0.54 -0.04 1.64 0.83 2x5sB1 LEU 187 HD13 -0.20 0.01 -0.21 -0.04 0.93 0.48 2x5sB1 LEU 187 HD23 -0.19 0.09 -0.17 -0.04 0.89 0.59 2x5sB1 TRP 188 H -0.24 0.75 0.30 -0.55 7.97 8.23 2x5sB1 TRP 188 HA -0.44 0.22 0.76 -0.75 4.62 4.41 2x5sB1 TRP 188 HB2 -0.32 -0.07 0.14 -0.04 3.23 2.94 2x5sB1 TRP 188 HB3 -0.38 0.02 -0.04 -0.04 3.23 2.78 2x5sB1 TRP 188 HD1 -1.04 0.10 -0.15 -0.04 7.22 6.08 2x5sB1 TRP 188 HE1 0.32 0.05 0.03 -0.04 10.20 10.55 2x5sB1 TRP 188 HE3 0.16 0.01 -0.06 -0.04 7.59 7.66 2x5sB1 TRP 188 HZ2 0.21 0.17 0.18 -0.04 7.44 7.96 2x5sB1 TRP 188 HZ3 0.21 0.08 0.05 -0.04 7.13 7.43 2x5sB1 TRP 188 HH2 0.18 -0.02 0.10 -0.04 7.19 7.41 2x5sB1 ASN 189 H -0.02 0.65 0.25 -0.55 8.53 8.86 2x5sB1 ASN 189 HA -0.09 0.10 0.65 -0.75 4.76 4.67 2x5sB1 ASN 189 HB2 0.14 0.08 -0.14 -0.04 2.88 2.92 2x5sB1 ASN 189 HB3 0.05 -0.07 0.09 -0.04 2.79 2.82 2x5sB1 ASN 189 HD21 0.20 -0.02 -0.07 -0.04 7.03 7.10 2x5sB1 ASN 189 HD22 0.21 0.04 -0.09 -0.04 7.74 7.86 2x5sB1 SER 190 H -0.37 0.58 0.35 -0.55 8.46 8.48 2x5sB1 SER 190 HA -1.76 0.05 0.36 -0.75 4.49 2.39 2x5sB1 SER 190 HB2 -1.05 -0.02 0.08 -0.04 3.95 2.92 2x5sB1 SER 190 HB3 -0.90 0.09 0.09 -0.04 3.93 3.17 2x5sB1 GLY 191 H -0.19 0.05 -0.36 -0.55 8.43 7.38 2x5sB1 GLY 191 HA2 -0.09 -0.06 0.24 -0.51 4.01 3.59 2x5sB1 GLY 191 HA3 0.10 0.08 0.57 -0.51 4.01 4.25 2x5sB1 MET 192 H -0.38 -0.02 -0.18 -0.55 8.47 7.34 2x5sB1 MET 192 HA -0.32 0.32 0.89 -0.75 4.52 4.66 2x5sB1 MET 192 HB2 -0.19 -0.12 0.04 -0.04 2.15 1.83 2x5sB1 MET 192 HB3 -0.27 0.11 0.03 -0.04 2.03 1.87 2x5sB1 MET 192 HG2 -0.12 0.08 0.07 -0.04 2.63 2.61 2x5sB1 MET 192 HG3 -0.06 -0.00 -0.19 -0.04 2.56 2.26 2x5sB1 MET 192 HE3 -0.57 0.00 -0.10 -0.04 2.10 1.39 2x5sB1 PHE 193 H -0.12 0.57 0.39 -0.55 8.34 8.62 2x5sB1 PHE 193 HA 0.06 0.32 1.01 -0.75 4.62 5.25 2x5sB1 PHE 193 HB2 -0.81 -0.06 -0.00 -0.04 3.15 2.24 2x5sB1 PHE 193 HB3 -0.35 0.05 0.07 -0.04 3.06 2.80 2x5sB1 PHE 193 HD2 0.07 0.09 -0.10 -0.04 7.28 7.30 2x5sB1 PHE 193 HE2 0.12 -0.03 -0.11 -0.04 7.38 7.31 2x5sB1 PHE 193 HZ 0.08 -0.14 -0.12 -0.04 7.32 7.10 2x5sB1 LEU 194 H 0.09 0.60 0.34 -0.55 8.37 8.85 2x5sB1 LEU 194 HA -0.33 0.37 0.85 -0.75 4.35 4.49 2x5sB1 LEU 194 HB2 0.12 0.01 -0.15 -0.04 1.64 1.59 2x5sB1 LEU 194 HB3 0.01 -0.05 0.02 -0.04 1.64 1.57 2x5sB1 LEU 194 HG -0.05 -0.00 -0.28 -0.04 1.64 1.27 2x5sB1 LEU 194 HD13 -0.05 0.03 -0.19 -0.04 0.93 0.68 2x5sB1 LEU 194 HD23 -0.15 0.01 -0.27 -0.04 0.89 0.44 2x5sB1 TRP 195 H -0.34 0.52 0.31 -0.55 7.97 7.92 2x5sB1 TRP 195 HA 0.15 0.18 0.57 -0.75 4.62 4.76 2x5sB1 TRP 195 HB2 0.13 0.03 0.02 -0.04 3.23 3.37 2x5sB1 TRP 195 HB3 0.12 0.01 0.06 -0.04 3.23 3.38 2x5sB1 TRP 195 HD1 0.02 0.00 -0.52 -0.04 7.22 6.68 2x5sB1 TRP 195 HE1 -0.23 0.05 -0.13 -0.04 10.20 9.85 2x5sB1 TRP 195 HE3 -0.00 0.02 -0.14 -0.04 7.59 7.43 2x5sB1 TRP 195 HZ2 -0.72 0.03 -0.13 -0.04 7.44 6.58 2x5sB1 TRP 195 HZ3 -0.58 -0.04 -0.12 -0.04 7.13 6.35 2x5sB1 TRP 195 HH2 -0.65 -0.09 -0.11 -0.04 7.19 6.30 2x5sB1 LYS 196 H 0.31 0.18 0.13 -0.55 8.42 8.48 2x5sB1 LYS 196 HA 0.19 0.32 0.68 -0.75 4.32 4.76 2x5sB1 LYS 196 HB2 0.16 -0.07 0.15 -0.04 1.87 2.06 2x5sB1 LYS 196 HB3 0.12 0.07 0.05 -0.04 1.79 1.99 2x5sB1 LYS 196 HG2 0.08 0.12 -0.37 -0.04 1.46 1.24 2x5sB1 LYS 196 HG3 0.10 -0.05 -0.18 -0.04 1.46 1.30 2x5sB1 LYS 196 HD2 0.09 0.02 -0.05 -0.04 1.69 1.70 2x5sB1 LYS 196 HD3 0.08 -0.07 -0.00 -0.04 1.68 1.64 2x5sB1 LYS 196 HE2 0.04 0.20 0.01 -0.04 2.99 3.20 2x5sB1 LYS 196 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 2x5sB1 ALA 197 H 0.19 0.64 0.18 -0.55 8.40 8.86 2x5sB1 ALA 197 HA 0.27 -0.02 0.25 -0.75 4.34 4.10 2x5sB1 ALA 197 HB3 0.10 0.04 -0.08 -0.04 1.41 1.44 2x5sB1 ARG 198 H 0.09 0.62 -0.01 -0.55 8.46 8.61 2x5sB1 ARG 198 HA 0.03 0.04 0.28 -0.75 4.34 3.93 2x5sB1 ARG 198 HB2 0.04 -0.08 0.13 -0.04 1.90 1.95 2x5sB1 ARG 198 HB3 0.05 0.11 0.08 -0.04 1.80 2.01 2x5sB1 ARG 198 HG2 0.03 0.00 -0.07 -0.04 1.67 1.59 2x5sB1 ARG 198 HG3 0.02 -0.02 -0.27 -0.04 1.67 1.35 2x5sB1 ARG 198 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 2x5sB1 ARG 198 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 2x5sB1 GLU 199 H 0.09 0.25 -0.23 -0.55 8.60 8.17 2x5sB1 GLU 199 HA 0.01 0.03 0.33 -0.75 4.29 3.90 2x5sB1 GLU 199 HB2 0.09 -0.01 0.12 -0.04 2.09 2.25 2x5sB1 GLU 199 HB3 0.13 0.08 0.08 -0.04 1.99 2.24 2x5sB1 GLU 199 HG2 0.07 -0.01 -0.10 -0.04 2.34 2.26 2x5sB1 GLU 199 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2x5sB1 PHE 200 H 0.04 0.50 -0.18 -0.55 8.34 8.14 2x5sB1 PHE 200 HA -0.39 -0.02 0.39 -0.75 4.62 3.85 2x5sB1 PHE 200 HB2 -1.44 -0.03 -0.04 -0.04 3.15 1.60 2x5sB1 PHE 200 HB3 -0.62 0.20 0.00 -0.04 3.06 2.60 2x5sB1 PHE 200 HD2 -0.73 0.05 -0.14 -0.04 7.28 6.42 2x5sB1 PHE 200 HE2 -0.32 -0.03 -0.23 -0.04 7.38 6.76 2x5sB1 PHE 200 HZ -0.17 -0.07 -0.09 -0.04 7.32 6.94 2x5sB1 ILE 201 H -0.07 0.54 -0.13 -0.55 8.25 8.05 2x5sB1 ILE 201 HA -0.13 0.01 0.34 -0.75 4.18 3.65 2x5sB1 ILE 201 HB -0.03 0.10 0.12 -0.04 1.89 2.04 2x5sB1 ILE 201 HG12 -0.57 -0.00 -0.05 -0.04 1.49 0.83 2x5sB1 ILE 201 HG13 -0.14 0.03 -0.04 -0.04 1.21 1.03 2x5sB1 ILE 201 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.90 2x5sB1 ILE 201 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.58 2x5sB1 GLU 202 H -0.08 0.56 -0.12 -0.55 8.60 8.41 2x5sB1 GLU 202 HA -0.20 0.01 0.43 -0.75 4.29 3.78 2x5sB1 GLU 202 HB2 -0.06 0.09 0.11 -0.04 2.09 2.19 2x5sB1 GLU 202 HB3 -0.07 0.11 0.07 -0.04 1.99 2.05 2x5sB1 GLU 202 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.20 2x5sB1 GLU 202 HG3 -0.11 -0.04 -0.04 -0.04 2.34 2.11 2x5sB1 GLU 203 H -0.20 0.43 -0.31 -0.55 8.60 7.98 2x5sB1 GLU 203 HA -0.13 0.01 0.36 -0.75 4.29 3.77 2x5sB1 GLU 203 HB2 -0.12 0.22 0.14 -0.04 2.09 2.29 2x5sB1 GLU 203 HB3 -0.26 0.02 0.04 -0.04 1.99 1.74 2x5sB1 GLU 203 HG2 -0.05 -0.04 -0.03 -0.04 2.34 2.17 2x5sB1 GLU 203 HG3 -0.10 -0.04 0.04 -0.04 2.34 2.21 2x5sB1 VAL 204 H -0.36 0.55 -0.23 -0.55 8.24 7.65 2x5sB1 VAL 204 HA -0.24 -0.01 0.47 -0.75 4.13 3.60 2x5sB1 VAL 204 HB -0.09 0.21 0.07 -0.04 2.12 2.27 2x5sB1 VAL 204 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.57 2x5sB1 VAL 204 HG23 -0.73 0.06 -0.04 -0.04 0.95 0.20 2x5sB1 LYS 205 H -0.26 0.39 -0.26 -0.55 8.42 7.73 2x5sB1 LYS 205 HA -0.25 -0.05 0.28 -0.75 4.32 3.54 2x5sB1 LYS 205 HB2 -0.82 0.05 0.11 -0.04 1.87 1.17 2x5sB1 LYS 205 HB3 -0.34 0.21 0.07 -0.04 1.79 1.70 2x5sB1 LYS 205 HG2 -0.27 -0.00 -0.10 -0.04 1.46 1.05 2x5sB1 LYS 205 HG3 -0.55 -0.07 0.05 -0.04 1.46 0.85 2x5sB1 LYS 205 HD2 -0.96 -0.01 -0.02 -0.04 1.69 0.66 2x5sB1 LYS 205 HD3 -0.39 0.03 -0.00 -0.04 1.68 1.27 2x5sB1 LYS 205 HE2 -0.14 -0.00 -0.04 -0.04 2.99 2.77 2x5sB1 LYS 205 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.80 2x5sB1 VAL 206 H -0.16 0.22 -0.50 -0.55 8.24 7.26 2x5sB1 VAL 206 HA -0.09 0.12 0.80 -0.75 4.13 4.21 2x5sB1 VAL 206 HB -0.09 0.06 0.05 -0.04 2.12 2.09 2x5sB1 VAL 206 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.67 2x5sB1 VAL 206 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.76 2x5sB1 CYS 207 H -0.11 0.35 0.05 -0.55 8.50 8.24 2x5sB1 CYS 207 HA -0.06 0.07 0.75 -0.75 4.58 4.59 2x5sB1 CYS 207 HB2 -0.11 -0.10 0.19 -0.04 2.97 2.91 2x5sB1 CYS 207 HB3 -0.06 0.20 0.22 -0.04 2.97 3.29 2x5sB1 GLU 208 H -0.11 0.83 -0.00 -0.55 8.60 8.77 2x5sB1 GLU 208 HA -0.06 0.17 0.79 -0.75 4.29 4.44 2x5sB1 GLU 208 HB2 -0.08 0.09 -0.18 -0.04 2.09 1.87 2x5sB1 GLU 208 HB3 -0.11 -0.15 0.14 -0.04 1.99 1.82 2x5sB1 GLU 208 HG2 -0.06 -0.07 -0.06 -0.04 2.34 2.11 2x5sB1 GLU 208 HG3 -0.07 -0.13 -0.03 -0.04 2.34 2.06 2x5sB1 PRO 209 HA -0.01 0.05 0.35 -0.51 4.44 4.32 2x5sB1 PRO 209 HB2 -0.03 -0.04 0.06 -0.04 2.28 2.23 2x5sB1 PRO 209 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2x5sB1 PRO 209 HG2 -0.04 0.00 0.04 -0.04 2.03 2.00 2x5sB1 PRO 209 HG3 -0.05 0.29 0.07 -0.04 2.03 2.30 2x5sB1 PRO 209 HD2 -0.05 0.12 -0.03 -0.04 3.68 3.69 2x5sB1 PRO 209 HD3 -0.07 0.21 -0.55 -0.04 3.65 3.20 2x5sB1 SER 210 H -0.05 0.17 -0.17 -0.55 8.46 7.87 2x5sB1 SER 210 HA -0.06 0.04 0.33 -0.75 4.49 4.04 2x5sB1 SER 210 HB2 -0.08 -0.03 -0.03 -0.04 3.95 3.76 2x5sB1 SER 210 HB3 -0.07 0.10 0.03 -0.04 3.93 3.95 2x5sB1 ILE 211 H -0.13 0.27 -0.48 -0.55 8.25 7.35 2x5sB1 ILE 211 HA -0.23 0.06 0.21 -0.75 4.18 3.47 2x5sB1 ILE 211 HB -0.27 0.10 -0.02 -0.04 1.89 1.66 2x5sB1 ILE 211 HG12 -0.13 -0.08 -0.05 -0.04 1.49 1.20 2x5sB1 ILE 211 HG13 -0.12 -0.04 -0.08 -0.04 1.21 0.93 2x5sB1 ILE 211 HG23 -0.42 -0.01 -0.17 -0.04 0.93 0.29 2x5sB1 ILE 211 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 2x5sB1 TYR 212 H -0.10 0.35 -0.08 -0.55 8.29 7.91 2x5sB1 TYR 212 HA -0.67 0.05 0.26 -0.75 4.56 3.45 2x5sB1 TYR 212 HB2 -0.18 -0.02 -0.11 -0.04 3.06 2.71 2x5sB1 TYR 212 HB3 -0.14 0.03 0.10 -0.04 2.98 2.93 2x5sB1 TYR 212 HD2 0.11 0.01 -0.07 -0.04 7.15 7.16 2x5sB1 TYR 212 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 2x5sB1 GLU 213 H -0.01 0.46 0.01 -0.55 8.60 8.51 2x5sB1 GLU 213 HA -0.26 0.01 0.34 -0.75 4.29 3.62 2x5sB1 GLU 213 HB2 -0.02 0.09 0.05 -0.04 2.09 2.17 2x5sB1 GLU 213 HB3 -0.06 0.02 -0.09 -0.04 1.99 1.83 2x5sB1 GLU 213 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 2x5sB1 GLU 213 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2x5sB1 ASN 214 H -0.15 0.35 -0.27 -0.55 8.53 7.91 2x5sB1 ASN 214 HA -0.09 0.01 0.41 -0.75 4.76 4.34 2x5sB1 ASN 214 HB2 -0.13 0.16 0.05 -0.04 2.88 2.92 2x5sB1 ASN 214 HB3 -0.08 -0.03 0.00 -0.04 2.79 2.64 2x5sB1 ASN 214 HD21 -0.06 -0.07 -0.03 -0.04 7.03 6.83 2x5sB1 ASN 214 HD22 -0.09 0.12 -0.13 -0.04 7.74 7.60 2x5sB1 LEU 215 H -0.26 0.40 -0.23 -0.55 8.37 7.73 2x5sB1 LEU 215 HA -0.01 0.09 0.81 -0.75 4.35 4.49 2x5sB1 LEU 215 HB2 -0.42 0.16 0.05 -0.04 1.64 1.38 2x5sB1 LEU 215 HB3 0.22 -0.03 0.04 -0.04 1.64 1.83 2x5sB1 LEU 215 HG -0.13 0.01 -0.17 -0.04 1.64 1.31 2x5sB1 LEU 215 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2x5sB1 LEU 215 HD23 0.13 0.01 -0.11 -0.04 0.89 0.87 2x5sB1 LYS 216 H -0.27 0.37 -0.19 -0.55 8.42 7.78 2x5sB1 LYS 216 HA -0.17 -0.01 0.30 -0.75 4.32 3.68 2x5sB1 LYS 216 HB2 -0.75 0.06 0.07 -0.04 1.87 1.21 2x5sB1 LYS 216 HB3 -0.23 -0.01 0.11 -0.04 1.79 1.62 2x5sB1 LYS 216 HG2 -0.10 0.01 -0.36 -0.04 1.46 0.97 2x5sB1 LYS 216 HG3 -0.25 -0.04 -0.06 -0.04 1.46 1.07 2x5sB1 LYS 216 HD2 -0.13 -0.02 -0.04 -0.04 1.69 1.46 2x5sB1 LYS 216 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 2x5sB1 LYS 216 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.88 2x5sB1 LYS 216 HE3 0.08 -0.00 -0.06 -0.04 2.99 2.96 2x5sB1 ASP 217 H -0.06 0.12 -0.23 -0.55 8.40 7.68 2x5sB1 ASP 217 HA 0.01 0.25 0.80 -0.75 4.63 4.93 2x5sB1 ASP 217 HB2 -0.03 -0.03 -0.08 -0.04 2.71 2.53 2x5sB1 ASP 217 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 2x5sB1 VAL 218 H 0.02 0.36 -0.38 -0.55 8.24 7.70 2x5sB1 VAL 218 HA 0.01 -0.01 0.66 -0.75 4.13 4.04 2x5sB1 VAL 218 HB 0.06 0.09 0.04 -0.04 2.12 2.27 2x5sB1 VAL 218 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.60 2x5sB1 VAL 218 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 2x5sB1 ASP 219 H 0.02 0.06 0.12 -0.55 8.40 8.06 2x5sB1 ASP 219 HA 0.03 0.23 0.62 -0.75 4.63 4.76 2x5sB1 ASP 219 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 2x5sB1 ASP 219 HB3 0.02 -0.13 0.18 -0.04 2.70 2.73 2x5sB1 PRO 220 HA 0.05 0.09 0.19 -0.51 4.44 4.26 2x5sB1 PRO 220 HB2 0.06 0.03 -0.11 -0.04 2.28 2.22 2x5sB1 PRO 220 HB3 0.09 0.05 0.06 -0.04 2.02 2.18 2x5sB1 PRO 220 HG2 0.05 -0.03 0.00 -0.04 2.03 2.01 2x5sB1 PRO 220 HG3 0.05 0.17 0.03 -0.04 2.03 2.24 2x5sB1 PRO 220 HD2 0.04 -0.00 0.18 -0.04 3.68 3.85 2x5sB1 PRO 220 HD3 0.05 0.33 0.22 -0.04 3.65 4.21 2x5sB1 ARG 221 H 0.04 0.05 -0.25 -0.55 8.46 7.74 2x5sB1 ARG 221 HA 0.05 0.19 0.63 -0.75 4.34 4.45 2x5sB1 ARG 221 HB2 0.03 -0.06 0.04 -0.04 1.90 1.88 2x5sB1 ARG 221 HB3 0.03 -0.06 -0.04 -0.04 1.80 1.70 2x5sB1 ARG 221 HG2 0.04 0.12 0.07 -0.04 1.67 1.86 2x5sB1 ARG 221 HG3 0.04 0.01 -0.02 -0.04 1.67 1.66 2x5sB1 ARG 221 HD2 0.03 -0.08 0.01 -0.04 3.22 3.13 2x5sB1 ARG 221 HD3 0.02 -0.06 0.05 -0.04 3.22 3.19 2x5sB1 ASN 222 H 0.03 0.10 -0.23 -0.55 8.53 7.89 2x5sB1 ASN 222 HA 0.06 -0.01 0.51 -0.75 4.76 4.56 2x5sB1 ASN 222 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 2x5sB1 ASN 222 HB3 0.02 0.14 0.20 -0.04 2.79 3.10 2x5sB1 ASN 222 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2x5sB1 ASN 222 HD22 0.01 0.07 0.08 -0.04 7.74 7.87 2x5sB1 PHE 223 H 0.18 0.19 0.30 -0.55 8.34 8.45 2x5sB1 PHE 223 HA -0.06 0.21 0.18 -0.75 4.62 4.19 2x5sB1 PHE 223 HB2 -0.04 0.12 0.16 -0.04 3.15 3.34 2x5sB1 PHE 223 HB3 -0.03 -0.11 0.15 -0.04 3.06 3.03 2x5sB1 PHE 223 HD2 -0.07 0.04 -0.11 -0.04 7.28 7.10 2x5sB1 PHE 223 HE2 -0.11 -0.02 -0.15 -0.04 7.38 7.06 2x5sB1 PHE 223 HZ -0.10 0.00 -0.04 -0.04 7.32 7.15 2x5sB1 GLU 224 H 0.11 0.05 -0.12 -0.55 8.60 8.08 2x5sB1 GLU 224 HA -0.16 0.10 0.37 -0.75 4.29 3.84 2x5sB1 GLU 224 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 2x5sB1 GLU 224 HB3 0.00 0.04 0.01 -0.04 1.99 2.01 2x5sB1 GLU 224 HG2 0.07 0.04 0.03 -0.04 2.34 2.43 2x5sB1 GLU 224 HG3 0.16 0.03 0.01 -0.04 2.34 2.50 2x5sB1 GLU 225 H -0.01 0.05 -0.12 -0.55 8.60 7.97 2x5sB1 GLU 225 HA -0.03 0.00 0.38 -0.75 4.29 3.90 2x5sB1 GLU 225 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.11 2x5sB1 GLU 225 HB3 -0.01 0.18 0.12 -0.04 1.99 2.24 2x5sB1 GLU 225 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2x5sB1 GLU 225 HG3 -0.01 0.04 -0.16 -0.04 2.34 2.17 2x5sB1 LEU 226 H -0.10 0.47 -0.44 -0.55 8.37 7.76 2x5sB1 LEU 226 HA -0.01 0.03 0.37 -0.75 4.35 3.99 2x5sB1 LEU 226 HB2 -0.05 0.12 -0.04 -0.04 1.64 1.63 2x5sB1 LEU 226 HB3 -0.21 0.13 -0.01 -0.04 1.64 1.50 2x5sB1 LEU 226 HG -0.37 -0.10 -0.02 -0.04 1.64 1.10 2x5sB1 LEU 226 HD13 0.20 -0.03 -0.02 -0.04 0.93 1.04 2x5sB1 LEU 226 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2x5sB1 LYS 227 H -0.20 0.55 -0.27 -0.55 8.42 7.95 2x5sB1 LYS 227 HA -0.20 0.03 0.49 -0.75 4.32 3.89 2x5sB1 LYS 227 HB2 -0.39 0.06 0.18 -0.04 1.87 1.69 2x5sB1 LYS 227 HB3 -0.14 -0.01 0.15 -0.04 1.79 1.75 2x5sB1 LYS 227 HG2 -0.08 -0.04 -0.06 -0.04 1.46 1.23 2x5sB1 LYS 227 HG3 -0.21 0.00 0.05 -0.04 1.46 1.26 2x5sB1 LYS 227 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 2x5sB1 LYS 227 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 2x5sB1 LYS 227 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2x5sB1 LYS 227 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 2x5sB1 LYS 228 H -0.06 0.29 -0.00 -0.55 8.42 8.10 2x5sB1 LYS 228 HA -0.02 0.02 0.42 -0.75 4.32 3.98 2x5sB1 LYS 228 HB2 -0.02 0.11 0.15 -0.04 1.87 2.07 2x5sB1 LYS 228 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.74 2x5sB1 LYS 228 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.42 2x5sB1 LYS 228 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 2x5sB1 LYS 228 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2x5sB1 LYS 228 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 2x5sB1 LYS 228 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2x5sB1 LYS 228 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2x5sB1 ALA 229 H 0.00 0.31 -0.15 -0.55 8.40 8.01 2x5sB1 ALA 229 HA -0.01 0.02 0.33 -0.75 4.34 3.92 2x5sB1 ALA 229 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 2x5sB1 TYR 230 H 0.17 0.40 -0.39 -0.55 8.29 7.93 2x5sB1 TYR 230 HA -0.03 0.00 0.35 -0.75 4.56 4.12 2x5sB1 TYR 230 HB2 -0.07 0.21 0.23 -0.04 3.06 3.38 2x5sB1 TYR 230 HB3 -0.04 -0.06 -0.11 -0.04 2.98 2.73 2x5sB1 TYR 230 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 2x5sB1 TYR 230 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 2x5sB1 GLU 231 H 0.06 0.73 0.04 -0.55 8.60 8.89 2x5sB1 GLU 231 HA 0.03 -0.04 0.46 -0.75 4.29 3.97 2x5sB1 GLU 231 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 2x5sB1 GLU 231 HB3 0.00 0.15 0.16 -0.04 1.99 2.27 2x5sB1 GLU 231 HG2 -0.00 0.03 -0.20 -0.04 2.34 2.13 2x5sB1 GLU 231 HG3 0.01 -0.06 0.03 -0.04 2.34 2.27 2x5sB1 LYS 232 H -0.01 0.47 -0.37 -0.55 8.42 7.96 2x5sB1 LYS 232 HA -0.03 -0.03 0.50 -0.75 4.32 4.01 2x5sB1 LYS 232 HB2 -0.05 0.21 0.09 -0.04 1.87 2.08 2x5sB1 LYS 232 HB3 -0.05 -0.11 0.06 -0.04 1.79 1.65 2x5sB1 LYS 232 HG2 -0.02 0.16 -0.02 -0.04 1.46 1.54 2x5sB1 LYS 232 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 2x5sB1 LYS 232 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 2x5sB1 LYS 232 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 2x5sB1 LYS 232 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2x5sB1 LYS 232 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2x5sB1 VAL 233 H -0.08 0.34 -0.27 -0.55 8.24 7.68 2x5sB1 VAL 233 HA -0.12 0.06 0.53 -0.75 4.13 3.84 2x5sB1 VAL 233 HB -0.36 -0.01 0.13 -0.04 2.12 1.84 2x5sB1 VAL 233 HG13 -0.27 -0.01 -0.16 -0.04 0.97 0.48 2x5sB1 VAL 233 HG23 -0.19 0.08 -0.11 -0.04 0.95 0.69 2x5sB1 PRO 234 HA -0.05 0.09 0.40 -0.51 4.44 4.37 2x5sB1 PRO 234 HB2 -0.04 0.04 -0.09 -0.04 2.28 2.14 2x5sB1 PRO 234 HB3 -0.05 0.02 0.07 -0.04 2.02 2.03 2x5sB1 PRO 234 HG2 -0.07 -0.03 -0.08 -0.04 2.03 1.81 2x5sB1 PRO 234 HG3 -0.06 -0.00 0.01 -0.04 2.03 1.93 2x5sB1 PRO 234 HD2 -0.12 0.04 0.08 -0.04 3.68 3.64 2x5sB1 PRO 234 HD3 -0.08 0.24 0.18 -0.04 3.65 3.95 2x5sB1 SER 235 H -0.02 0.13 0.15 -0.55 8.46 8.17 2x5sB1 SER 235 HA -0.00 0.24 0.79 -0.75 4.49 4.76 2x5sB1 SER 235 HB2 0.01 0.11 0.10 -0.04 3.95 4.13 2x5sB1 SER 235 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2x5sB1 ILE 236 H 0.04 0.31 -0.03 -0.55 8.25 8.01 2x5sB1 ILE 236 HA 0.07 -0.00 0.56 -0.75 4.18 4.05 2x5sB1 ILE 236 HB -0.01 0.22 -0.37 -0.04 1.89 1.69 2x5sB1 ILE 236 HG12 0.08 0.01 -0.25 -0.04 1.49 1.29 2x5sB1 ILE 236 HG13 0.04 -0.05 -0.01 -0.04 1.21 1.15 2x5sB1 ILE 236 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.68 2x5sB1 ILE 236 HD13 -0.01 0.04 -0.17 -0.04 0.88 0.71 2x5sB1 SER 237 H 0.21 0.19 0.15 -0.55 8.46 8.46 2x5sB1 SER 237 HA 0.12 -0.12 0.62 -0.75 4.49 4.35 2x5sB1 SER 237 HB2 0.09 0.01 0.16 -0.04 3.95 4.18 2x5sB1 SER 237 HB3 0.15 0.13 0.18 -0.04 3.93 4.35 2x5sB1 VAL 238 H 0.09 0.15 0.17 -0.55 8.24 8.10 2x5sB1 VAL 238 HA 0.05 0.17 0.44 -0.75 4.13 4.03 2x5sB1 VAL 238 HB 0.11 0.05 -0.02 -0.04 2.12 2.22 2x5sB1 VAL 238 HG13 -0.21 0.01 -0.14 -0.04 0.97 0.59 2x5sB1 VAL 238 HG23 0.10 0.03 -0.02 -0.04 0.95 1.03 2x5sB1 ASP 239 H 0.01 0.03 -0.21 -0.55 8.40 7.69 2x5sB1 ASP 239 HA -0.17 0.11 0.42 -0.75 4.63 4.23 2x5sB1 ASP 239 HB2 -0.23 -0.07 0.02 -0.04 2.71 2.38 2x5sB1 ASP 239 HB3 -0.27 0.11 -0.04 -0.04 2.70 2.47 2x5sB1 TYR 240 H -0.00 -0.02 -0.25 -0.55 8.29 7.46 2x5sB1 TYR 240 HA -0.05 0.13 0.48 -0.75 4.56 4.37 2x5sB1 TYR 240 HB2 -0.00 -0.08 0.09 -0.04 3.06 3.03 2x5sB1 TYR 240 HB3 -0.01 0.11 -0.08 -0.04 2.98 2.96 2x5sB1 TYR 240 HD2 0.01 -0.04 0.04 -0.04 7.15 7.12 2x5sB1 TYR 240 HE2 0.04 0.01 -0.00 -0.04 6.85 6.86 2x5sB1 ALA 241 H 0.08 0.56 -0.06 -0.55 8.40 8.43 2x5sB1 ALA 241 HA 0.02 0.12 0.26 -0.75 4.34 3.98 2x5sB1 ALA 241 HB3 0.01 -0.06 -0.09 -0.04 1.41 1.23 2x5sB1 VAL 242 H -0.02 0.47 0.01 -0.55 8.24 8.14 2x5sB1 VAL 242 HA -0.06 0.27 0.94 -0.75 4.13 4.53 2x5sB1 VAL 242 HB -0.00 -0.05 0.06 -0.04 2.12 2.09 2x5sB1 VAL 242 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 2x5sB1 VAL 242 HG23 -0.21 -0.00 -0.20 -0.04 0.95 0.49 2x5sB1 MET 243 H -0.07 0.49 0.19 -0.55 8.47 8.53 2x5sB1 MET 243 HA 0.02 0.03 0.19 -0.75 4.52 4.00 2x5sB1 MET 243 HB2 -0.32 0.01 0.16 -0.04 2.15 1.96 2x5sB1 MET 243 HB3 -0.12 0.03 -0.01 -0.04 2.03 1.89 2x5sB1 MET 243 HG2 -0.16 -0.00 -0.22 -0.04 2.63 2.20 2x5sB1 MET 243 HG3 -0.04 -0.05 -0.13 -0.04 2.56 2.30 2x5sB1 MET 243 HE3 0.33 0.02 -0.17 -0.04 2.10 2.23 2x5sB1 GLU 244 H -0.15 0.47 -0.13 -0.55 8.60 8.25 2x5sB1 GLU 244 HA -0.04 0.01 0.45 -0.75 4.29 3.95 2x5sB1 GLU 244 HB2 -0.14 0.06 0.10 -0.04 2.09 2.07 2x5sB1 GLU 244 HB3 0.02 0.13 -0.02 -0.04 1.99 2.08 2x5sB1 GLU 244 HG2 0.11 -0.01 0.02 -0.04 2.34 2.42 2x5sB1 GLU 244 HG3 0.08 0.04 0.16 -0.04 2.34 2.58 2x5sB1 LYS 245 H -0.00 0.33 -0.59 -0.55 8.42 7.61 2x5sB1 LYS 245 HA 0.03 0.16 0.91 -0.75 4.32 4.67 2x5sB1 LYS 245 HB2 -0.02 0.08 0.03 -0.04 1.87 1.92 2x5sB1 LYS 245 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.63 2x5sB1 LYS 245 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2x5sB1 LYS 245 HG3 0.02 -0.03 -0.28 -0.04 1.46 1.12 2x5sB1 LYS 245 HD2 -0.01 0.15 -0.08 -0.04 1.69 1.72 2x5sB1 LYS 245 HD3 -0.02 0.05 0.12 -0.04 1.68 1.78 2x5sB1 LYS 245 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.95 2x5sB1 LYS 245 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 2x5sB1 SER 246 H 0.01 0.29 0.12 -0.55 8.46 8.34 2x5sB1 SER 246 HA -0.01 0.04 0.33 -0.75 4.49 4.11 2x5sB1 SER 246 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2x5sB1 SER 246 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 2x5sB1 LYS 247 H -0.01 0.12 0.17 -0.55 8.42 8.15 2x5sB1 LYS 247 HA 0.00 0.26 0.78 -0.75 4.32 4.61 2x5sB1 LYS 247 HB2 -0.01 0.01 0.19 -0.04 1.87 2.02 2x5sB1 LYS 247 HB3 -0.00 0.06 0.10 -0.04 1.79 1.91 2x5sB1 LYS 247 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 2x5sB1 LYS 247 HG3 -0.01 0.01 -0.20 -0.04 1.46 1.22 2x5sB1 LYS 247 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2x5sB1 LYS 247 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2x5sB1 LYS 247 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2x5sB1 LYS 247 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2x5sB1 LYS 248 H 0.00 0.02 -0.29 -0.55 8.42 7.61 2x5sB1 LYS 248 HA -0.03 0.27 0.81 -0.75 4.32 4.61 2x5sB1 LYS 248 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.79 2x5sB1 LYS 248 HB3 0.01 -0.12 0.27 -0.04 1.79 1.91 2x5sB1 LYS 248 HG2 -0.00 0.11 0.03 -0.04 1.46 1.56 2x5sB1 LYS 248 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.39 2x5sB1 LYS 248 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2x5sB1 LYS 248 HD3 0.04 -0.12 0.06 -0.04 1.68 1.62 2x5sB1 LYS 248 HE2 0.05 0.19 -0.04 -0.04 2.99 3.15 2x5sB1 LYS 248 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2x5sB1 VAL 249 H -0.03 0.27 -0.20 -0.55 8.24 7.73 2x5sB1 VAL 249 HA -0.04 0.25 0.99 -0.75 4.13 4.57 2x5sB1 VAL 249 HB 0.06 0.06 0.08 -0.04 2.12 2.27 2x5sB1 VAL 249 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 2x5sB1 VAL 249 HG23 0.12 -0.00 -0.10 -0.04 0.95 0.93 2x5sB1 ARG 250 H -0.38 0.81 0.40 -0.55 8.46 8.74 2x5sB1 ARG 250 HA -0.25 0.13 1.05 -0.75 4.34 4.52 2x5sB1 ARG 250 HB2 -1.69 -0.03 -0.07 -0.04 1.90 0.07 2x5sB1 ARG 250 HB3 -0.43 0.04 -0.00 -0.04 1.80 1.38 2x5sB1 ARG 250 HG2 -0.38 0.00 -0.21 -0.04 1.67 1.04 2x5sB1 ARG 250 HG3 -0.30 -0.04 -0.23 -0.04 1.67 1.06 2x5sB1 ARG 250 HD2 -0.32 -0.20 -0.56 -0.04 3.22 2.10 2x5sB1 ARG 250 HD3 -0.97 0.04 -0.23 -0.04 3.22 2.02 2x5sB1 VAL 251 H -0.14 0.74 0.24 -0.55 8.24 8.53 2x5sB1 VAL 251 HA -0.13 0.22 0.83 -0.75 4.13 4.29 2x5sB1 VAL 251 HB -0.17 -0.02 -0.20 -0.04 2.12 1.70 2x5sB1 VAL 251 HG13 -0.15 0.01 -0.21 -0.04 0.97 0.58 2x5sB1 VAL 251 HG23 -0.15 -0.02 -0.30 -0.04 0.95 0.45 2x5sB1 VAL 252 H -0.20 0.58 0.32 -0.55 8.24 8.39 2x5sB1 VAL 252 HA 0.00 0.33 1.03 -0.75 4.13 4.73 2x5sB1 VAL 252 HB -0.31 -0.07 0.08 -0.04 2.12 1.78 2x5sB1 VAL 252 HG13 0.02 0.05 -0.10 -0.04 0.97 0.91 2x5sB1 VAL 252 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.80 2x5sB1 LYS 253 H -0.01 0.62 0.25 -0.55 8.42 8.72 2x5sB1 LYS 253 HA -0.12 0.10 0.61 -0.75 4.32 4.16 2x5sB1 LYS 253 HB2 -0.03 -0.01 0.20 -0.04 1.87 1.99 2x5sB1 LYS 253 HB3 -0.09 -0.02 -0.06 -0.04 1.79 1.58 2x5sB1 LYS 253 HG2 -0.15 0.02 -0.07 -0.04 1.46 1.22 2x5sB1 LYS 253 HG3 -0.08 -0.00 -0.06 -0.04 1.46 1.28 2x5sB1 LYS 253 HD2 -0.04 -0.05 0.00 -0.04 1.69 1.56 2x5sB1 LYS 253 HD3 -0.11 0.02 -0.04 -0.04 1.68 1.51 2x5sB1 LYS 253 HE2 -0.25 0.05 -0.08 -0.04 2.99 2.68 2x5sB1 LYS 253 HE3 -0.17 -0.06 -0.05 -0.04 2.99 2.66 2x5sB1 ALA 254 H -0.21 0.77 0.35 -0.55 8.40 8.77 2x5sB1 ALA 254 HA -0.21 0.13 0.77 -0.75 4.34 4.27 2x5sB1 ALA 254 HB3 -0.80 -0.01 -0.06 -0.04 1.41 0.50 2x5sB1 ASP 255 H -0.12 0.25 -0.02 -0.55 8.40 7.96 2x5sB1 ASP 255 HA -0.14 0.15 0.82 -0.75 4.63 4.70 2x5sB1 ASP 255 HB2 -0.04 0.03 0.05 -0.04 2.71 2.71 2x5sB1 ASP 255 HB3 0.01 -0.02 0.22 -0.04 2.70 2.87 2x5sB1 PHE 256 H -0.41 0.42 -0.24 -0.55 8.34 7.56 2x5sB1 PHE 256 HA 0.03 0.04 0.30 -0.75 4.62 4.24 2x5sB1 PHE 256 HB2 0.05 -0.02 0.06 -0.04 3.15 3.19 2x5sB1 PHE 256 HB3 0.03 0.07 0.03 -0.04 3.06 3.15 2x5sB1 PHE 256 HD2 0.07 0.16 -0.50 -0.04 7.28 6.96 2x5sB1 PHE 256 HE2 -0.02 0.03 -0.12 -0.04 7.38 7.22 2x5sB1 PHE 256 HZ -0.13 0.02 -0.11 -0.04 7.32 7.05 2x5sB1 GLU 257 H 0.20 0.08 0.11 -0.55 8.60 8.43 2x5sB1 GLU 257 HA 0.20 0.05 0.55 -0.75 4.29 4.34 2x5sB1 GLU 257 HB2 0.08 0.04 0.13 -0.04 2.09 2.30 2x5sB1 GLU 257 HB3 0.08 -0.11 0.16 -0.04 1.99 2.09 2x5sB1 GLU 257 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.22 2x5sB1 GLU 257 HG3 0.00 0.02 -0.32 -0.04 2.34 2.00 2x5sB1 TRP 258 H 0.34 0.24 0.29 -0.55 7.97 8.29 2x5sB1 TRP 258 HA 0.05 0.32 0.78 -0.75 4.62 5.01 2x5sB1 TRP 258 HB2 0.27 0.08 -0.08 -0.04 3.23 3.45 2x5sB1 TRP 258 HB3 0.08 -0.03 0.04 -0.04 3.23 3.28 2x5sB1 TRP 258 HD1 0.07 0.03 -0.07 -0.04 7.22 7.21 2x5sB1 TRP 258 HE1 0.12 0.07 -0.06 -0.04 10.20 10.28 2x5sB1 TRP 258 HE3 -0.12 0.02 -0.14 -0.04 7.59 7.31 2x5sB1 TRP 258 HZ2 -0.53 0.12 -0.04 -0.04 7.44 6.95 2x5sB1 TRP 258 HZ3 -1.87 -0.03 -0.09 -0.04 7.13 5.10 2x5sB1 TRP 258 HH2 -0.65 0.03 -0.03 -0.04 7.19 6.49 2x5sB1 SER 259 H -0.83 0.52 0.30 -0.55 8.46 7.90 2x5sB1 SER 259 HA -1.28 0.09 0.52 -0.75 4.49 3.07 2x5sB1 SER 259 HB2 -0.30 0.15 -0.00 -0.04 3.95 3.76 2x5sB1 SER 259 HB3 -0.38 0.04 0.05 -0.04 3.93 3.61 2x5sB1 ASP 260 H -1.27 0.14 0.12 -0.55 8.40 6.84 2x5sB1 ASP 260 HA -1.16 0.19 0.70 -0.75 4.63 3.60 2x5sB1 ASP 260 HB2 -0.18 0.05 0.08 -0.04 2.71 2.62 2x5sB1 ASP 260 HB3 -0.52 0.07 0.08 -0.04 2.70 2.29 2x5sB1 LEU 261 H -0.31 -0.01 -0.20 -0.55 8.37 7.30 2x5sB1 LEU 261 HA -0.02 -0.06 0.21 -0.75 4.35 3.72 2x5sB1 LEU 261 HB2 -0.05 0.40 -0.16 -0.04 1.64 1.79 2x5sB1 LEU 261 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 2x5sB1 LEU 261 HG -0.13 -0.05 -0.35 -0.04 1.64 1.06 2x5sB1 LEU 261 HD13 0.05 0.03 -0.32 -0.04 0.93 0.64 2x5sB1 LEU 261 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.80 2x5sB1 GLY 262 H -0.07 -0.03 -0.09 -0.55 8.43 7.69 2x5sB1 GLY 262 HA2 0.03 0.14 0.20 -0.51 4.01 3.87 2x5sB1 GLY 262 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.69 2x5sB1 ASN 263 H -0.07 0.04 -0.10 -0.55 8.53 7.86 2x5sB1 ASN 263 HA -0.80 0.25 0.45 -0.75 4.76 3.92 2x5sB1 ASN 263 HB2 -0.19 0.09 0.13 -0.04 2.88 2.87 2x5sB1 ASN 263 HB3 -0.16 0.20 -0.20 -0.04 2.79 2.60 2x5sB1 ASN 263 HD21 -0.07 0.02 -0.11 -0.04 7.03 6.83 2x5sB1 ASN 263 HD22 -0.06 0.12 -0.22 -0.04 7.74 7.53 2x5sB1 TRP 264 H -0.33 0.39 0.15 -0.55 7.97 7.64 2x5sB1 TRP 264 HA -0.06 0.10 0.37 -0.75 4.62 4.28 2x5sB1 TRP 264 HB2 -0.08 -0.01 0.15 -0.04 3.23 3.25 2x5sB1 TRP 264 HB3 0.07 0.01 -0.03 -0.04 3.23 3.24 2x5sB1 TRP 264 HD1 -0.06 -0.00 0.13 -0.04 7.22 7.24 2x5sB1 TRP 264 HE1 0.04 0.45 -0.10 -0.04 10.20 10.55 2x5sB1 TRP 264 HE3 0.27 -0.11 0.02 -0.04 7.59 7.73 2x5sB1 TRP 264 HZ2 0.08 -0.01 -0.23 -0.04 7.44 7.25 2x5sB1 TRP 264 HZ3 0.19 0.03 -0.05 -0.04 7.13 7.27 2x5sB1 TRP 264 HH2 0.10 0.02 -0.06 -0.04 7.19 7.21 2x5sB1 SER 265 H 0.06 0.12 -0.18 -0.55 8.46 7.92 2x5sB1 SER 265 HA -0.08 0.10 0.43 -0.75 4.49 4.19 2x5sB1 SER 265 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 2x5sB1 SER 265 HB3 -0.06 -0.03 -0.07 -0.04 3.93 3.74 2x5sB1 SER 266 H -0.06 0.26 -0.42 -0.55 8.46 7.70 2x5sB1 SER 266 HA -0.12 0.05 0.33 -0.75 4.49 4.00 2x5sB1 SER 266 HB2 0.01 0.20 0.01 -0.04 3.95 4.13 2x5sB1 SER 266 HB3 -0.10 -0.05 0.07 -0.04 3.93 3.82 2x5sB1 VAL 267 H 0.05 0.25 -0.23 -0.55 8.24 7.76 2x5sB1 VAL 267 HA 0.17 0.05 0.43 -0.75 4.13 4.02 2x5sB1 VAL 267 HB 0.31 0.11 0.14 -0.04 2.12 2.64 2x5sB1 VAL 267 HG13 0.31 0.02 -0.08 -0.04 0.97 1.18 2x5sB1 VAL 267 HG23 0.24 0.00 -0.06 -0.04 0.95 1.09 2x5sB1 ARG 268 H -0.46 0.44 -0.12 -0.55 8.46 7.77 2x5sB1 ARG 268 HA -0.77 0.11 0.31 -0.75 4.34 3.23 2x5sB1 ARG 268 HB2 -0.96 -0.01 0.04 -0.04 1.90 0.92 2x5sB1 ARG 268 HB3 -0.40 0.10 0.06 -0.04 1.80 1.52 2x5sB1 ARG 268 HG2 -0.49 0.13 -0.29 -0.04 1.67 0.97 2x5sB1 ARG 268 HG3 -0.33 -0.06 -0.19 -0.04 1.67 1.05 2x5sB1 ARG 268 HD2 -0.57 0.04 -0.60 -0.04 3.22 2.05 2x5sB1 ARG 268 HD3 -1.79 -0.08 -0.24 -0.04 3.22 1.07 2x5sB1 GLU 269 H -0.20 0.46 -0.22 -0.55 8.60 8.09 2x5sB1 GLU 269 HA -0.16 -0.02 0.34 -0.75 4.29 3.70 2x5sB1 GLU 269 HB2 -0.11 0.15 0.14 -0.04 2.09 2.22 2x5sB1 GLU 269 HB3 -0.07 0.00 -0.08 -0.04 1.99 1.80 2x5sB1 GLU 269 HG2 -0.13 0.01 0.00 -0.04 2.34 2.19 2x5sB1 GLU 269 HG3 -0.12 -0.10 -0.02 -0.04 2.34 2.06 2x5sB1 ILE 270 H -0.06 0.33 -0.29 -0.55 8.25 7.67 2x5sB1 ILE 270 HA -0.06 0.03 0.50 -0.75 4.18 3.90 2x5sB1 ILE 270 HB 0.09 0.09 0.16 -0.04 1.89 2.19 2x5sB1 ILE 270 HG12 -0.14 -0.03 -0.04 -0.04 1.49 1.24 2x5sB1 ILE 270 HG13 -0.07 0.02 0.01 -0.04 1.21 1.12 2x5sB1 ILE 270 HG23 -0.20 -0.01 -0.14 -0.04 0.93 0.54 2x5sB1 ILE 270 HD13 -0.16 -0.04 -0.08 -0.04 0.88 0.56 2x5sB1 GLU 271 H -0.00 0.51 0.04 -0.55 8.60 8.59 2x5sB1 GLU 271 HA 0.07 0.06 0.51 -0.75 4.29 4.18 2x5sB1 GLU 271 HB2 0.15 0.04 0.04 -0.04 2.09 2.27 2x5sB1 GLU 271 HB3 0.22 0.09 -0.08 -0.04 1.99 2.18 2x5sB1 GLU 271 HG2 0.17 -0.02 0.04 -0.04 2.34 2.49 2x5sB1 GLU 271 HG3 0.24 -0.06 -0.05 -0.04 2.34 2.43 2x5sB1 GLY 272 H -0.11 0.84 0.02 -0.55 8.43 8.63 2x5sB1 GLY 272 HA2 -0.16 -0.07 0.32 -0.51 4.01 3.59 2x5sB1 GLY 272 HA3 0.00 0.12 0.69 -0.51 4.01 4.32 2x5sB1 TYR 273 H 0.04 0.03 0.10 -0.55 8.29 7.91 2x5sB1 TYR 273 HA 0.20 0.04 0.34 -0.75 4.56 4.38 2x5sB1 TYR 273 HB2 0.06 0.00 0.09 -0.04 3.06 3.17 2x5sB1 TYR 273 HB3 0.07 0.00 0.13 -0.04 2.98 3.14 2x5sB1 TYR 273 HD2 0.07 0.06 -0.24 -0.04 7.15 7.00 2x5sB1 TYR 273 HE2 0.03 0.03 -0.09 -0.04 6.85 6.78 2x5sB1 THR 274 H 0.27 0.57 0.38 -0.55 8.28 8.95 2x5sB1 THR 274 HA 0.10 0.17 0.53 -0.75 4.39 4.44 2x5sB1 THR 274 HB 0.03 -0.03 0.08 -0.04 4.32 4.35 2x5sB1 THR 274 HG23 -0.03 0.06 -0.03 -0.04 1.22 1.18 2x5sB1 GLU 275 H 0.04 0.16 0.18 -0.55 8.60 8.43 2x5sB1 GLU 275 HA 0.04 0.02 0.59 -0.75 4.29 4.18 2x5sB1 GLU 275 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 2x5sB1 GLU 275 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 2x5sB1 GLU 275 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 2x5sB1 GLU 275 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 2x5sB1 GLU 276 H 0.01 0.08 0.21 -0.55 8.60 8.36 2x5sB1 GLU 276 HA -0.00 0.13 0.63 -0.75 4.29 4.30 2x5sB1 GLU 276 HB2 0.00 -0.03 0.23 -0.04 2.09 2.25 2x5sB1 GLU 276 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 2x5sB1 GLU 276 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 2x5sB1 GLU 276 HG3 -0.01 0.22 0.29 -0.04 2.34 2.80 2x5sB1 SER 277 H -0.01 0.78 0.45 -0.55 8.46 9.14 2x5sB1 SER 277 HA -0.00 0.11 0.47 -0.75 4.49 4.31 2x5sB1 SER 277 HB2 -0.01 -0.07 0.21 -0.04 3.95 4.04 2x5sB1 SER 277 HB3 -0.00 0.24 -0.25 -0.04 3.93 3.87 2x5sB1 ASP 278 H -0.01 0.19 0.15 -0.55 8.40 8.17 2x5sB1 ASP 278 HA -0.01 0.13 0.43 -0.75 4.63 4.43 2x5sB1 ASP 278 HB2 -0.01 0.05 0.07 -0.04 2.71 2.77 2x5sB1 ASP 278 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2x5sB1 GLU 279 H -0.02 0.02 -0.24 -0.55 8.60 7.82 2x5sB1 GLU 279 HA -0.02 0.21 0.83 -0.75 4.29 4.55 2x5sB1 GLU 279 HB2 -0.03 0.01 -0.09 -0.04 2.09 1.93 2x5sB1 GLU 279 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.92 2x5sB1 GLU 279 HG2 -0.03 0.05 -0.21 -0.04 2.34 2.10 2x5sB1 GLU 279 HG3 -0.02 -0.09 -0.27 -0.04 2.34 1.92 2x5sB1 VAL 280 H -0.02 0.12 -0.28 -0.55 8.24 7.51 2x5sB1 VAL 280 HA -0.03 0.34 0.90 -0.75 4.13 4.58 2x5sB1 VAL 280 HB -0.02 0.01 0.18 -0.04 2.12 2.24 2x5sB1 VAL 280 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 2x5sB1 VAL 280 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 2x5sB1 ILE 281 H -0.02 0.67 0.22 -0.55 8.25 8.57 2x5sB1 ILE 281 HA -0.01 0.15 0.95 -0.75 4.18 4.52 2x5sB1 ILE 281 HB -0.02 -0.05 0.04 -0.04 1.89 1.83 2x5sB1 ILE 281 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.33 2x5sB1 ILE 281 HG13 -0.01 0.09 -0.10 -0.04 1.21 1.14 2x5sB1 ILE 281 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2x5sB1 ILE 281 HD13 -0.02 -0.04 -0.40 -0.04 0.88 0.39 2x5sB1 LEU 282 H -0.01 0.23 0.20 -0.55 8.37 8.24 2x5sB1 LEU 282 HA -0.01 0.29 1.03 -0.75 4.35 4.91 2x5sB1 LEU 282 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.73 2x5sB1 LEU 282 HB3 -0.01 0.09 0.06 -0.04 1.64 1.74 2x5sB1 LEU 282 HG -0.01 -0.03 -0.25 -0.04 1.64 1.31 2x5sB1 LEU 282 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 2x5sB1 LEU 282 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.62 2x5sB1 VAL 283 H -0.01 0.69 0.28 -0.55 8.24 8.65 2x5sB1 VAL 283 HA -0.01 0.13 0.89 -0.75 4.13 4.39 2x5sB1 VAL 283 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 2x5sB1 VAL 283 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2x5sB1 VAL 283 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 2x5sB1 ASP 284 H -0.01 0.20 0.09 -0.55 8.40 8.13 2x5sB1 ASP 284 HA -0.01 0.05 0.27 -0.75 4.63 4.18 2x5sB1 ASP 284 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 2x5sB1 ASP 284 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 2x5sB1 SER 285 H -0.02 0.17 -0.28 -0.55 8.46 7.79 2x5sB1 SER 285 HA -0.02 0.15 0.56 -0.75 4.49 4.42 2x5sB1 SER 285 HB2 -0.02 -0.10 -0.02 -0.04 3.95 3.77 2x5sB1 SER 285 HB3 -0.02 0.17 -0.05 -0.04 3.93 3.98 2x5sB1 ASP 286 H -0.05 0.18 0.02 -0.55 8.40 8.01 2x5sB1 ASP 286 HA -0.07 0.23 0.93 -0.75 4.63 4.96 2x5sB1 ASP 286 HB2 -0.07 0.00 0.00 -0.04 2.71 2.60 2x5sB1 ASP 286 HB3 -0.11 -0.00 0.09 -0.04 2.70 2.64 2x5sB1 ARG 287 H -0.24 0.20 0.16 -0.55 8.46 8.03 2x5sB1 ARG 287 HA -1.19 0.08 0.38 -0.75 4.34 2.86 2x5sB1 ARG 287 HB2 -0.30 0.01 -0.02 -0.04 1.90 1.55 2x5sB1 ARG 287 HB3 -0.86 0.02 0.20 -0.04 1.80 1.12 2x5sB1 ARG 287 HG2 -0.68 0.07 0.06 -0.04 1.67 1.08 2x5sB1 ARG 287 HG3 -0.28 -0.06 -0.07 -0.04 1.67 1.22 2x5sB1 ARG 287 HD2 -0.11 0.02 0.01 -0.04 3.22 3.10 2x5sB1 ARG 287 HD3 -0.09 0.05 -0.01 -0.04 3.22 3.13 2x5sB1 VAL 288 H -0.03 0.19 0.04 -0.55 8.24 7.88 2x5sB1 VAL 288 HA 0.11 0.19 1.00 -0.75 4.13 4.68 2x5sB1 VAL 288 HB 0.03 0.08 -0.13 -0.04 2.12 2.05 2x5sB1 VAL 288 HG13 -0.01 -0.04 -0.37 -0.04 0.97 0.50 2x5sB1 VAL 288 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 2x5sB1 PHE 289 H 0.23 0.71 0.30 -0.55 8.34 9.02 2x5sB1 PHE 289 HA 0.07 0.12 0.96 -0.75 4.62 5.03 2x5sB1 PHE 289 HB2 0.09 -0.02 -0.11 -0.04 3.15 3.07 2x5sB1 PHE 289 HB3 0.02 -0.08 0.13 -0.04 3.06 3.10 2x5sB1 PHE 289 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.14 2x5sB1 PHE 289 HE2 0.08 0.06 -0.11 -0.04 7.38 7.37 2x5sB1 PHE 289 HZ 0.11 0.03 -0.15 -0.04 7.32 7.28 2x5sB1 VAL 290 H -0.31 0.26 0.10 -0.55 8.24 7.74 2x5sB1 VAL 290 HA -0.29 0.35 1.11 -0.75 4.13 4.54 2x5sB1 VAL 290 HB -0.12 -0.01 0.00 -0.04 2.12 1.95 2x5sB1 VAL 290 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.59 2x5sB1 VAL 290 HG23 -0.06 -0.02 -0.37 -0.04 0.95 0.46 2x5sB1 LYS 291 H -0.39 0.66 0.35 -0.55 8.42 8.50 2x5sB1 LYS 291 HA -0.24 0.13 0.93 -0.75 4.32 4.39 2x5sB1 LYS 291 HB2 -0.37 -0.10 0.25 -0.04 1.87 1.61 2x5sB1 LYS 291 HB3 -0.18 0.12 0.06 -0.04 1.79 1.75 2x5sB1 LYS 291 HG2 -0.69 -0.08 -0.21 -0.04 1.46 0.44 2x5sB1 LYS 291 HG3 -0.23 -0.03 -0.03 -0.04 1.46 1.14 2x5sB1 LYS 291 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 2x5sB1 LYS 291 HD3 -0.17 0.05 0.14 -0.04 1.68 1.65 2x5sB1 LYS 291 HE2 -0.50 -0.05 -0.13 -0.04 2.99 2.27 2x5sB1 LYS 291 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 2x5sB1 THR 292 H -0.11 0.14 0.07 -0.55 8.28 7.83 2x5sB1 THR 292 HA -0.07 0.08 0.59 -0.75 4.39 4.23 2x5sB1 THR 292 HB -0.04 0.04 -0.02 -0.04 4.32 4.25 2x5sB1 THR 292 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.01 2x5sB1 HIS 293 H 0.03 0.03 0.11 -0.55 8.41 8.04 2x5sB1 HIS 293 HA -0.05 0.22 0.90 -0.75 4.63 4.94 2x5sB1 HIS 293 HB2 -0.07 0.46 -0.05 -0.04 3.26 3.56 2x5sB1 HIS 293 HB3 -0.06 -0.16 0.10 -0.04 3.20 3.05 2x5sB1 HIS 293 HD2 -0.03 -0.07 -0.06 -0.04 6.97 6.76 2x5sB1 HIS 293 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2x5sB1 ASN 294 H 0.10 0.10 0.13 -0.55 8.53 8.31 2x5sB1 ASN 294 HA -0.15 0.27 0.96 -0.75 4.76 5.08 2x5sB1 ASN 294 HB2 -0.11 0.02 0.14 -0.04 2.88 2.89 2x5sB1 ASN 294 HB3 -0.37 -0.00 -0.11 -0.04 2.79 2.26 2x5sB1 ASN 294 HD21 0.06 0.00 -0.04 -0.04 7.03 7.01 2x5sB1 ASN 294 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2x5sB1 LYS 295 H -0.00 0.05 0.08 -0.55 8.42 8.00 2x5sB1 LYS 295 HA -0.02 0.21 0.71 -0.75 4.32 4.47 2x5sB1 LYS 295 HB2 -0.01 0.14 0.07 -0.04 1.87 2.03 2x5sB1 LYS 295 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 2x5sB1 LYS 295 HG2 0.03 -0.22 -0.13 -0.04 1.46 1.10 2x5sB1 LYS 295 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 2x5sB1 LYS 295 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 2x5sB1 LYS 295 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2x5sB1 LYS 295 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 2x5sB1 LYS 295 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2x5sB1 PRO 296 HA -0.03 0.17 0.60 -0.51 4.44 4.68 2x5sB1 PRO 296 HB2 -0.02 -0.03 -0.13 -0.04 2.28 2.07 2x5sB1 PRO 296 HB3 -0.02 0.11 0.06 -0.04 2.02 2.13 2x5sB1 PRO 296 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 2x5sB1 PRO 296 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2x5sB1 PRO 296 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 2x5sB1 PRO 296 HD3 -0.02 0.14 0.24 -0.04 3.65 3.98 2x5sB1 ILE 297 H -0.03 0.68 0.24 -0.55 8.25 8.59 2x5sB1 ILE 297 HA -0.03 0.13 0.80 -0.75 4.18 4.33 2x5sB1 ILE 297 HB -0.05 -0.00 0.12 -0.04 1.89 1.91 2x5sB1 ILE 297 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.34 2x5sB1 ILE 297 HG13 -0.04 0.12 -0.28 -0.04 1.21 0.97 2x5sB1 ILE 297 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 2x5sB1 ILE 297 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 2x5sB1 ALA 298 H -0.02 0.25 0.09 -0.55 8.40 8.16 2x5sB1 ALA 298 HA -0.02 0.27 1.03 -0.75 4.34 4.87 2x5sB1 ALA 298 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 2x5sB1 VAL 299 H -0.02 0.62 0.27 -0.55 8.24 8.56 2x5sB1 VAL 299 HA -0.02 0.16 0.85 -0.75 4.13 4.36 2x5sB1 VAL 299 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 2x5sB1 VAL 299 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 2x5sB1 VAL 299 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 2x5sB1 VAL 300 H -0.01 0.26 0.07 -0.55 8.24 8.01 2x5sB1 VAL 300 HA -0.01 0.30 1.05 -0.75 4.13 4.71 2x5sB1 VAL 300 HB -0.01 0.00 0.06 -0.04 2.12 2.13 2x5sB1 VAL 300 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 2x5sB1 VAL 300 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 2x5sB1 GLY 301 H -0.01 0.55 0.16 -0.55 8.43 8.59 2x5sB1 GLY 301 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 2x5sB1 GLY 301 HA3 -0.01 0.03 0.48 -0.51 4.01 4.00 2x5sB1 LEU 302 H -0.01 0.12 -0.24 -0.55 8.37 7.68 2x5sB1 LEU 302 HA -0.01 0.18 0.97 -0.75 4.35 4.74 2x5sB1 LEU 302 HB2 -0.01 -0.09 -0.15 -0.04 1.64 1.34 2x5sB1 LEU 302 HB3 -0.01 0.01 -0.23 -0.04 1.64 1.37 2x5sB1 LEU 302 HG -0.01 0.12 -0.38 -0.04 1.64 1.32 2x5sB1 LEU 302 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 2x5sB1 LEU 302 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2x5sB1 SER 303 H -0.01 0.22 0.16 -0.55 8.46 8.29 2x5sB1 SER 303 HA -0.03 0.30 0.94 -0.75 4.49 4.94 2x5sB1 SER 303 HB2 -0.02 0.00 0.05 -0.04 3.95 3.95 2x5sB1 SER 303 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 2x5sB1 ASP 304 H -0.06 0.51 0.30 -0.55 8.40 8.60 2x5sB1 ASP 304 HA 0.05 0.26 0.54 -0.75 4.63 4.73 2x5sB1 ASP 304 HB2 0.03 0.09 0.12 -0.04 2.71 2.92 2x5sB1 ASP 304 HB3 0.07 -0.13 0.25 -0.04 2.70 2.85 2x5sB1 VAL 305 H 0.05 0.22 0.02 -0.55 8.24 7.99 2x5sB1 VAL 305 HA 0.06 0.16 1.04 -0.75 4.13 4.64 2x5sB1 VAL 305 HB 0.01 0.05 -0.25 -0.04 2.12 1.89 2x5sB1 VAL 305 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 2x5sB1 VAL 305 HG23 0.01 -0.03 -0.34 -0.04 0.95 0.55 2x5sB1 ILE 306 H 0.05 0.73 0.29 -0.55 8.25 8.77 2x5sB1 ILE 306 HA 0.12 0.19 0.93 -0.75 4.18 4.68 2x5sB1 ILE 306 HB 0.05 -0.01 0.11 -0.04 1.89 1.99 2x5sB1 ILE 306 HG12 0.22 0.03 -0.12 -0.04 1.49 1.58 2x5sB1 ILE 306 HG13 0.13 -0.06 -0.22 -0.04 1.21 1.02 2x5sB1 ILE 306 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.62 2x5sB1 ILE 306 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.85 2x5sB1 VAL 307 H -0.13 0.90 0.40 -0.55 8.24 8.86 2x5sB1 VAL 307 HA -0.13 0.37 0.97 -0.75 4.13 4.58 2x5sB1 VAL 307 HB -0.12 -0.07 0.07 -0.04 2.12 1.96 2x5sB1 VAL 307 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.72 2x5sB1 VAL 307 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.57 2x5sB1 ILE 308 H -0.26 0.43 0.25 -0.55 8.25 8.12 2x5sB1 ILE 308 HA -0.38 0.19 1.11 -0.75 4.18 4.34 2x5sB1 ILE 308 HB -0.48 -0.03 0.13 -0.04 1.89 1.47 2x5sB1 ILE 308 HG12 -0.72 -0.11 -0.28 -0.04 1.49 0.34 2x5sB1 ILE 308 HG13 -1.91 0.05 -0.08 -0.04 1.21 -0.78 2x5sB1 ILE 308 HG23 -0.47 0.01 -0.13 -0.04 0.93 0.30 2x5sB1 ILE 308 HD13 -1.03 0.02 -0.15 -0.04 0.88 -0.32 2x5sB1 ASP 309 H -0.20 0.65 0.22 -0.55 8.40 8.53 2x5sB1 ASP 309 HA -0.18 0.21 1.08 -0.75 4.63 4.98 2x5sB1 ASP 309 HB2 -0.10 -0.03 0.00 -0.04 2.71 2.55 2x5sB1 ASP 309 HB3 -0.07 -0.03 0.21 -0.04 2.70 2.78 2x5sB1 THR 310 H -0.26 0.72 0.26 -0.55 8.28 8.45 2x5sB1 THR 310 HA -0.27 0.18 0.69 -0.75 4.39 4.23 2x5sB1 THR 310 HB -0.13 0.02 0.13 -0.04 4.32 4.30 2x5sB1 THR 310 HG23 -0.08 -0.01 -0.28 -0.04 1.22 0.80 2x5sB1 PRO 311 HA -0.23 0.09 0.50 -0.51 4.44 4.29 2x5sB1 PRO 311 HB2 -0.07 0.04 0.03 -0.04 2.28 2.23 2x5sB1 PRO 311 HB3 -0.08 0.03 0.09 -0.04 2.02 2.01 2x5sB1 PRO 311 HG2 -0.04 0.06 0.07 -0.04 2.03 2.07 2x5sB1 PRO 311 HG3 -0.29 0.03 0.05 -0.04 2.03 1.78 2x5sB1 PRO 311 HD2 -0.14 0.13 0.20 -0.04 3.68 3.84 2x5sB1 PRO 311 HD3 -0.44 0.14 0.17 -0.04 3.65 3.47 2x5sB1 ASN 312 H -0.12 0.13 -0.19 -0.55 8.53 7.80 2x5sB1 ASN 312 HA 0.04 0.07 0.45 -0.75 4.76 4.57 2x5sB1 ASN 312 HB2 -0.17 0.16 -0.00 -0.04 2.88 2.82 2x5sB1 ASN 312 HB3 0.17 -0.05 0.05 -0.04 2.79 2.92 2x5sB1 ASN 312 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 2x5sB1 ASN 312 HD22 -0.03 0.56 -0.06 -0.04 7.74 8.18 2x5sB1 GLY 313 H -0.21 0.31 -0.36 -0.55 8.43 7.61 2x5sB1 GLY 313 HA2 -0.03 0.04 0.21 -0.51 4.01 3.73 2x5sB1 GLY 313 HA3 -0.01 0.12 0.66 -0.51 4.01 4.27 2x5sB1 ILE 314 H 0.03 0.24 0.18 -0.55 8.25 8.15 2x5sB1 ILE 314 HA -0.20 0.35 1.15 -0.75 4.18 4.72 2x5sB1 ILE 314 HB 0.01 -0.03 0.10 -0.04 1.89 1.92 2x5sB1 ILE 314 HG12 -0.10 0.03 -0.05 -0.04 1.49 1.34 2x5sB1 ILE 314 HG13 -0.06 -0.05 -0.23 -0.04 1.21 0.83 2x5sB1 ILE 314 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.65 2x5sB1 ILE 314 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 2x5sB1 LEU 315 H -0.19 0.64 0.36 -0.55 8.37 8.64 2x5sB1 LEU 315 HA 0.26 0.17 0.93 -0.75 4.35 4.95 2x5sB1 LEU 315 HB2 0.19 0.07 -0.07 -0.04 1.64 1.78 2x5sB1 LEU 315 HB3 -0.16 -0.06 0.17 -0.04 1.64 1.56 2x5sB1 LEU 315 HG 0.02 -0.04 -0.39 -0.04 1.64 1.19 2x5sB1 LEU 315 HD13 0.30 -0.03 -0.05 -0.04 0.93 1.11 2x5sB1 LEU 315 HD23 0.09 0.03 -0.04 -0.04 0.89 0.93 2x5sB1 ILE 316 H 0.09 0.27 0.09 -0.55 8.25 8.15 2x5sB1 ILE 316 HA -0.02 0.28 0.91 -0.75 4.18 4.60 2x5sB1 ILE 316 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2x5sB1 ILE 316 HG12 -0.02 0.01 -0.06 -0.04 1.49 1.37 2x5sB1 ILE 316 HG13 -0.01 -0.03 -0.76 -0.04 1.21 0.37 2x5sB1 ILE 316 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 2x5sB1 ILE 316 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 2x5sB1 CYS 317 H 0.01 0.65 0.21 -0.55 8.50 8.82 2x5sB1 CYS 317 HA 0.02 0.15 0.94 -0.75 4.58 4.94 2x5sB1 CYS 317 HB2 0.10 0.01 -0.21 -0.04 2.97 2.82 2x5sB1 CYS 317 HB3 0.07 -0.06 0.03 -0.04 2.97 2.97 2x5sB1 LYS 318 H -0.05 0.17 0.14 -0.55 8.42 8.13 2x5sB1 LYS 318 HA 0.04 0.23 0.79 -0.75 4.32 4.63 2x5sB1 LYS 318 HB2 -0.11 0.08 0.18 -0.04 1.87 1.98 2x5sB1 LYS 318 HB3 -0.02 -0.10 0.11 -0.04 1.79 1.74 2x5sB1 LYS 318 HG2 0.11 0.01 0.06 -0.04 1.46 1.60 2x5sB1 LYS 318 HG3 0.15 -0.17 0.09 -0.04 1.46 1.50 2x5sB1 LYS 318 HD2 0.04 0.19 0.20 -0.04 1.69 2.07 2x5sB1 LYS 318 HD3 -0.00 -0.01 0.08 -0.04 1.68 1.71 2x5sB1 LYS 318 HE2 0.05 -0.04 0.07 -0.04 2.99 3.02 2x5sB1 LYS 318 HE3 0.07 -0.10 0.12 -0.04 2.99 3.03 2x5sB1 GLU 319 H 0.10 0.61 0.33 -0.55 8.60 9.10 2x5sB1 GLU 319 HA 0.11 0.04 0.15 -0.75 4.29 3.83 2x5sB1 GLU 319 HB2 0.11 0.15 0.03 -0.04 2.09 2.34 2x5sB1 GLU 319 HB3 0.09 -0.02 0.14 -0.04 1.99 2.16 2x5sB1 GLU 319 HG2 0.05 -0.04 -0.12 -0.04 2.34 2.20 2x5sB1 GLU 319 HG3 0.07 -0.07 -0.00 -0.04 2.34 2.29 2x5sB1 GLU 320 H 0.14 0.17 -0.04 -0.55 8.60 8.31 2x5sB1 GLU 320 HA 0.01 0.06 0.34 -0.75 4.29 3.94 2x5sB1 GLU 320 HB2 -0.10 0.04 0.10 -0.04 2.09 2.09 2x5sB1 GLU 320 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2x5sB1 GLU 320 HG2 0.18 -0.01 -0.06 -0.04 2.34 2.41 2x5sB1 GLU 320 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.33 2x5sB1 TYR 321 H 0.34 0.33 -0.55 -0.55 8.29 7.86 2x5sB1 TYR 321 HA 0.02 0.13 0.65 -0.75 4.56 4.60 2x5sB1 TYR 321 HB2 0.03 0.14 0.06 -0.04 3.06 3.25 2x5sB1 TYR 321 HB3 0.03 -0.03 0.17 -0.04 2.98 3.11 2x5sB1 TYR 321 HD2 0.02 -0.05 -0.03 -0.04 7.15 7.05 2x5sB1 TYR 321 HE2 0.01 0.02 -0.01 -0.04 6.85 6.84 2x5sB1 ALA 322 H 0.09 0.51 -0.29 -0.55 8.40 8.17 2x5sB1 ALA 322 HA 0.13 0.09 0.35 -0.75 4.34 4.17 2x5sB1 ALA 322 HB3 0.07 -0.02 0.13 -0.04 1.41 1.55 2x5sB1 GLN 323 H 0.02 0.18 -0.32 -0.55 8.47 7.81 2x5sB1 GLN 323 HA -0.01 0.11 0.65 -0.75 4.36 4.36 2x5sB1 GLN 323 HB2 -0.01 0.04 0.04 -0.04 2.15 2.19 2x5sB1 GLN 323 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2x5sB1 GLN 323 HG2 -0.03 -0.09 -0.00 -0.04 2.40 2.24 2x5sB1 GLN 323 HG3 -0.02 0.06 0.03 -0.04 2.39 2.42 2x5sB1 GLN 323 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 2x5sB1 GLN 323 HE22 -0.04 0.00 0.00 -0.04 7.69 7.61 2x5sB1 LYS 324 H 0.08 0.47 -0.18 -0.55 8.42 8.24 2x5sB1 LYS 324 HA 0.05 0.07 0.57 -0.75 4.32 4.26 2x5sB1 LYS 324 HB2 0.15 0.13 0.12 -0.04 1.87 2.22 2x5sB1 LYS 324 HB3 0.09 -0.03 0.19 -0.04 1.79 2.00 2x5sB1 LYS 324 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 2x5sB1 LYS 324 HG3 0.10 -0.01 0.11 -0.04 1.46 1.62 2x5sB1 LYS 324 HD2 0.19 0.02 0.05 -0.04 1.69 1.91 2x5sB1 LYS 324 HD3 0.07 0.00 0.04 -0.04 1.68 1.75 2x5sB1 LYS 324 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2x5sB1 LYS 324 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 2x5sB1 VAL 325 H 0.09 0.29 -0.44 -0.55 8.24 7.63 2x5sB1 VAL 325 HA 0.12 0.06 0.55 -0.75 4.13 4.11 2x5sB1 VAL 325 HB 0.12 0.06 0.17 -0.04 2.12 2.43 2x5sB1 VAL 325 HG13 0.35 0.07 -0.05 -0.04 0.97 1.30 2x5sB1 VAL 325 HG23 0.27 -0.00 0.07 -0.04 0.95 1.24 2x5sB1 ARG 326 H 0.05 0.29 -0.27 -0.55 8.46 7.98 2x5sB1 ARG 326 HA 0.05 0.02 0.33 -0.75 4.34 3.99 2x5sB1 ARG 326 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 2x5sB1 ARG 326 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 2x5sB1 ARG 326 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 2x5sB1 ARG 326 HG3 0.04 -0.06 0.01 -0.04 1.67 1.62 2x5sB1 ARG 326 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 2x5sB1 ARG 326 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2x5sB1 GLU 327 H 0.03 0.23 -0.22 -0.55 8.60 8.09 2x5sB1 GLU 327 HA 0.00 0.01 0.42 -0.75 4.29 3.97 2x5sB1 GLU 327 HB2 0.02 0.25 0.15 -0.04 2.09 2.47 2x5sB1 GLU 327 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 2x5sB1 GLU 327 HG2 0.02 -0.00 0.06 -0.04 2.34 2.37 2x5sB1 GLU 327 HG3 0.03 -0.06 0.09 -0.04 2.34 2.36 2x5sB1 VAL 328 H -0.03 0.29 -0.30 -0.55 8.24 7.66 2x5sB1 VAL 328 HA -0.18 0.03 0.46 -0.75 4.13 3.69 2x5sB1 VAL 328 HB -0.20 0.19 0.16 -0.04 2.12 2.23 2x5sB1 VAL 328 HG13 -0.98 -0.01 -0.08 -0.04 0.97 -0.14 2x5sB1 VAL 328 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 2x5sB1 VAL 329 H -0.07 0.38 -0.06 -0.55 8.24 7.95 2x5sB1 VAL 329 HA 0.06 0.03 0.47 -0.75 4.13 3.93 2x5sB1 VAL 329 HB 0.04 0.13 0.17 -0.04 2.12 2.42 2x5sB1 VAL 329 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 2x5sB1 VAL 329 HG23 0.11 0.00 0.08 -0.04 0.95 1.09 2x5sB1 LYS 330 H -0.00 0.41 -0.18 -0.55 8.42 8.09 2x5sB1 LYS 330 HA 0.04 0.00 0.43 -0.75 4.32 4.04 2x5sB1 LYS 330 HB2 -0.00 0.08 0.18 -0.04 1.87 2.08 2x5sB1 LYS 330 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.75 2x5sB1 LYS 330 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.40 2x5sB1 LYS 330 HG3 0.02 0.05 -0.13 -0.04 1.46 1.36 2x5sB1 LYS 330 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2x5sB1 LYS 330 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 2x5sB1 LYS 330 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2x5sB1 LYS 330 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.86 2x5sB1 LYS 331 H -0.06 0.63 -0.02 -0.55 8.42 8.42 2x5sB1 LYS 331 HA -0.04 0.04 0.47 -0.75 4.32 4.03 2x5sB1 LYS 331 HB2 -0.11 0.06 0.17 -0.04 1.87 1.95 2x5sB1 LYS 331 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.65 2x5sB1 LYS 331 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 2x5sB1 LYS 331 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 2x5sB1 LYS 331 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 2x5sB1 LYS 331 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.59 2x5sB1 LYS 331 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2x5sB1 LYS 331 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2x5sB1 LEU 332 H -0.16 0.50 -0.14 -0.55 8.37 8.02 2x5sB1 LEU 332 HA -0.28 0.03 0.36 -0.75 4.35 3.70 2x5sB1 LEU 332 HB2 -0.48 -0.02 0.10 -0.04 1.64 1.20 2x5sB1 LEU 332 HB3 -0.45 -0.03 0.14 -0.04 1.64 1.26 2x5sB1 LEU 332 HG -1.58 -0.02 -0.15 -0.04 1.64 -0.15 2x5sB1 LEU 332 HD13 -0.35 -0.00 0.07 -0.04 0.93 0.61 2x5sB1 LEU 332 HD23 -0.44 -0.01 -0.03 -0.04 0.89 0.37 2x5sB1 PHE 333 H 0.10 0.44 -0.14 -0.55 8.34 8.19 2x5sB1 PHE 333 HA -0.02 0.17 0.66 -0.75 4.62 4.69 2x5sB1 PHE 333 HB2 -0.01 0.09 0.10 -0.04 3.15 3.28 2x5sB1 PHE 333 HB3 0.01 -0.06 0.07 -0.04 3.06 3.03 2x5sB1 PHE 333 HD2 -0.03 0.09 0.06 -0.04 7.28 7.37 2x5sB1 PHE 333 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 2x5sB1 PHE 333 HZ 0.26 0.03 -0.01 -0.04 7.32 7.55