============================================================================= 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 26 1.000 10.526 -18.864 -21.231 -99.200 -91.000 PHE 41 1.000 8.534 -23.102 -21.092 -99.200 -91.000 PHE 42 1.000 2.891 -25.719 -25.626 -99.200 -91.000 HIS 47 0.900 9.895 -33.248 -26.478 -99.200 -91.000 PHE 96 1.000 -9.441 -24.465 -19.034 -99.200 -91.000 PHE 111 1.000 -8.039 -31.068 -35.890 -99.200 -91.000 PHE 113 1.000 0.476 -40.526 -34.612 -99.200 -91.000 HIS 114 0.900 0.050 -42.159 -30.258 -99.200 -91.000 PHE 119 1.000 7.394 -35.120 -22.187 -99.200 -91.000 TRP 121 1.040 4.491 -31.019 -24.386 -99.200 -91.000 TRP6 121 1.020 2.302 -31.635 -25.013 -99.200 -91.000 PHE 123 1.000 3.490 -33.039 -33.180 -99.200 -91.000 TYR 129 0.840 12.728 -27.316 -40.478 -99.200 -91.000 TRP 134 1.040 -0.170 -25.117 -40.724 -99.200 -91.000 TRP6 134 1.020 -0.978 -26.249 -42.629 -99.200 -91.000 HIS 161 0.900 -5.577 -35.541 -32.703 -99.200 -91.000 HIS 171 0.900 -19.245 -27.073 -38.961 -99.200 -91.000 TYR 174 0.840 -12.533 -32.157 -40.147 -99.200 -91.000 TYR 175 0.840 -5.892 -28.454 -43.079 -99.200 -91.000 TYR 179 0.840 7.633 -40.061 -35.722 -99.200 -91.000 PHE 202 1.000 -1.940 -33.273 -44.767 -99.200 -91.000 TRP 209 1.040 3.175 -47.631 -53.586 -99.200 -91.000 TRP6 209 1.020 3.776 -49.650 -54.647 -99.200 -91.000 TRP 216 1.040 8.054 -50.946 -37.387 -99.200 -91.000 TRP6 216 1.020 7.338 -50.698 -35.153 -99.200 -91.000 PHE 239 1.000 14.469 -33.814 -28.866 -99.200 -91.000 PHE 252 1.000 16.861 -39.999 -18.628 -99.200 -91.000 TYR 259 0.840 11.010 -48.678 -26.361 -99.200 -91.000 HIS 270 0.900 -8.864 -53.565 -34.700 -99.200 -91.000 PHE 274 1.000 -7.292 -41.901 -45.375 -99.200 -91.000 PHE 281 1.000 6.470 -37.357 -46.363 -99.200 -91.000 TRP 297 1.040 3.177 -45.278 -60.087 -99.200 -91.000 TRP6 297 1.020 1.585 -43.855 -59.084 -99.200 -91.000 TRP 300 1.040 -9.309 -50.726 -55.899 -99.200 -91.000 TRP6 300 1.020 -9.279 -52.970 -56.626 -99.200 -91.000 TYR 307 0.840 8.770 -35.173 -53.451 -99.200 -91.000 HIS 313 0.900 10.311 -47.729 -39.072 -99.200 -91.000 PHE 322 1.000 7.449 -32.227 -39.804 -99.200 -91.000 HIS 338 0.900 -10.160 -24.005 -53.687 -99.200 -91.000 HIS 339 0.900 -11.323 -25.647 -58.385 -99.200 -91.000 HIS 340 0.900 -4.633 -22.873 -60.060 -99.200 -91.000 HIS 341 0.900 -0.737 -26.848 -61.421 -99.200 -91.000 HIS 342 0.900 3.896 -23.121 -59.655 -99.200 -91.000 HIS 343 0.900 2.636 -18.894 -57.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2roqA12 MET 1 HA -0.00 -0.03 0.19 -0.75 4.52 3.92 2roqA12 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 2roqA12 MET 1 HB3 -0.00 -0.01 -0.08 -0.04 2.03 1.89 2roqA12 MET 1 HG2 -0.00 -0.00 -0.01 -0.04 2.63 2.58 2roqA12 MET 1 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 2roqA12 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2roqA12 LEU 2 H -0.00 0.13 0.08 -0.55 8.37 8.03 2roqA12 LEU 2 HA -0.00 0.15 0.70 -0.75 4.35 4.44 2roqA12 LEU 2 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.64 2roqA12 LEU 2 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.53 2roqA12 LEU 2 HG -0.00 0.04 0.02 -0.04 1.64 1.66 2roqA12 LEU 2 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2roqA12 LEU 2 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2roqA12 PRO 3 HA -0.00 0.11 0.42 -0.51 4.44 4.46 2roqA12 PRO 3 HB2 -0.00 -0.00 0.15 -0.04 2.28 2.39 2roqA12 PRO 3 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2roqA12 PRO 3 HG2 -0.00 0.00 0.14 -0.04 2.03 2.13 2roqA12 PRO 3 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2roqA12 PRO 3 HD2 -0.00 0.05 0.17 -0.04 3.68 3.86 2roqA12 PRO 3 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 2roqA12 GLU 4 H -0.00 0.41 0.30 -0.55 8.60 8.76 2roqA12 GLU 4 HA -0.00 0.15 0.87 -0.75 4.29 4.56 2roqA12 GLU 4 HB2 -0.00 0.10 -0.01 -0.04 2.09 2.13 2roqA12 GLU 4 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 2roqA12 GLU 4 HG2 -0.00 -0.04 -0.44 -0.04 2.34 1.81 2roqA12 GLU 4 HG3 -0.00 -0.00 -0.08 -0.04 2.34 2.22 2roqA12 LEU 5 H -0.00 0.11 0.10 -0.55 8.37 8.03 2roqA12 LEU 5 HA -0.00 0.00 0.35 -0.75 4.35 3.95 2roqA12 LEU 5 HB2 -0.00 0.01 0.19 -0.04 1.64 1.80 2roqA12 LEU 5 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.64 2roqA12 LEU 5 HG -0.00 -0.02 0.12 -0.04 1.64 1.70 2roqA12 LEU 5 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2roqA12 LEU 5 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2roqA12 LYS 6 H -0.00 0.17 0.18 -0.55 8.42 8.22 2roqA12 LYS 6 HA -0.00 -0.00 0.56 -0.75 4.32 4.12 2roqA12 LYS 6 HB2 -0.00 0.11 -0.11 -0.04 1.87 1.83 2roqA12 LYS 6 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 2roqA12 LYS 6 HG2 -0.00 -0.03 0.16 -0.04 1.46 1.55 2roqA12 LYS 6 HG3 -0.00 0.05 -0.23 -0.04 1.46 1.24 2roqA12 LYS 6 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2roqA12 LYS 6 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 2roqA12 LYS 6 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2roqA12 LYS 6 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2roqA12 ALA 7 H -0.00 0.10 0.06 -0.55 8.40 8.01 2roqA12 ALA 7 HA -0.00 0.26 0.91 -0.75 4.34 4.75 2roqA12 ALA 7 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 2roqA12 GLN 8 H -0.00 0.22 0.14 -0.55 8.47 8.29 2roqA12 GLN 8 HA -0.00 0.14 0.87 -0.75 4.36 4.62 2roqA12 GLN 8 HB2 -0.00 0.01 -0.05 -0.04 2.15 2.07 2roqA12 GLN 8 HB3 -0.00 0.07 -0.10 -0.04 2.02 1.95 2roqA12 GLN 8 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.37 2roqA12 GLN 8 HG3 -0.00 -0.02 0.13 -0.04 2.39 2.46 2roqA12 GLN 8 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2roqA12 GLN 8 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2roqA12 ALA 9 H -0.00 0.22 0.12 -0.55 8.40 8.18 2roqA12 ALA 9 HA -0.00 0.25 0.73 -0.75 4.34 4.57 2roqA12 ALA 9 HB3 -0.00 -0.03 -0.13 -0.04 1.41 1.21 2roqA12 PRO 10 HA -0.00 0.10 0.40 -0.51 4.44 4.43 2roqA12 PRO 10 HB2 -0.01 0.05 0.01 -0.04 2.28 2.28 2roqA12 PRO 10 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2roqA12 PRO 10 HG2 -0.01 0.04 0.02 -0.04 2.03 2.03 2roqA12 PRO 10 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 2roqA12 PRO 10 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 2roqA12 PRO 10 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 2roqA12 GLY 11 H -0.01 0.12 -0.53 -0.55 8.43 7.46 2roqA12 GLY 11 HA2 -0.02 -0.14 0.79 -0.51 4.01 4.13 2roqA12 GLY 11 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 2roqA12 ARG 12 H -0.01 0.22 -0.05 -0.55 8.46 8.07 2roqA12 ARG 12 HA -0.01 0.26 0.86 -0.75 4.34 4.70 2roqA12 ARG 12 HB2 -0.00 0.05 -0.04 -0.04 1.90 1.87 2roqA12 ARG 12 HB3 -0.01 0.02 -0.14 -0.04 1.80 1.64 2roqA12 ARG 12 HG2 -0.00 -0.14 0.02 -0.04 1.67 1.51 2roqA12 ARG 12 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 2roqA12 ARG 12 HD2 -0.00 -0.06 -0.09 -0.04 3.22 3.03 2roqA12 ARG 12 HD3 -0.00 0.02 -0.35 -0.04 3.22 2.85 2roqA12 ALA 13 H -0.01 0.20 0.03 -0.55 8.40 8.08 2roqA12 ALA 13 HA -0.00 0.16 0.82 -0.75 4.34 4.56 2roqA12 ALA 13 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2roqA12 PRO 14 HA -0.00 0.18 0.39 -0.51 4.44 4.50 2roqA12 PRO 14 HB2 0.00 -0.12 -0.01 -0.04 2.28 2.10 2roqA12 PRO 14 HB3 0.00 0.12 0.04 -0.04 2.02 2.14 2roqA12 PRO 14 HG2 0.01 -0.24 0.09 -0.04 2.03 1.84 2roqA12 PRO 14 HG3 0.00 0.09 0.03 -0.04 2.03 2.12 2roqA12 PRO 14 HD2 0.00 0.15 0.16 -0.04 3.68 3.95 2roqA12 PRO 14 HD3 -0.00 0.18 -0.34 -0.04 3.65 3.45 2roqA12 LYS 15 H 0.00 0.08 -0.08 -0.55 8.42 7.87 2roqA12 LYS 15 HA 0.00 -0.11 0.21 -0.75 4.32 3.67 2roqA12 LYS 15 HB2 0.00 0.01 -0.36 -0.04 1.87 1.48 2roqA12 LYS 15 HB3 0.00 0.20 0.10 -0.04 1.79 2.04 2roqA12 LYS 15 HG2 0.00 0.02 0.06 -0.04 1.46 1.51 2roqA12 LYS 15 HG3 0.00 -0.07 0.01 -0.04 1.46 1.36 2roqA12 LYS 15 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.67 2roqA12 LYS 15 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 2roqA12 LYS 15 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2roqA12 LYS 15 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2roqA12 ALA 16 H 0.00 -0.14 -0.27 -0.55 8.40 7.44 2roqA12 ALA 16 HA -0.00 0.29 0.58 -0.75 4.34 4.46 2roqA12 ALA 16 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 2roqA12 GLY 17 H -0.00 -0.26 0.01 -0.55 8.43 7.63 2roqA12 GLY 17 HA2 -0.00 0.20 0.37 -0.51 4.01 4.06 2roqA12 GLY 17 HA3 -0.00 0.21 0.37 -0.51 4.01 4.08 2roqA12 SER 18 H -0.00 0.23 0.13 -0.55 8.46 8.27 2roqA12 SER 18 HA -0.01 0.24 0.44 -0.75 4.49 4.41 2roqA12 SER 18 HB2 -0.00 0.13 0.12 -0.04 3.95 4.16 2roqA12 SER 18 HB3 -0.00 0.11 0.13 -0.04 3.93 4.13 2roqA12 GLU 19 H 0.00 -0.11 -0.17 -0.55 8.60 7.78 2roqA12 GLU 19 HA 0.01 0.24 0.71 -0.75 4.29 4.50 2roqA12 GLU 19 HB2 0.01 -0.13 0.11 -0.04 2.09 2.04 2roqA12 GLU 19 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 2roqA12 GLU 19 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2roqA12 GLU 19 HG3 0.02 0.08 0.02 -0.04 2.34 2.41 2roqA12 THR 20 H 0.00 -0.09 -0.23 -0.55 8.28 7.41 2roqA12 THR 20 HA 0.01 0.05 0.32 -0.75 4.39 4.02 2roqA12 THR 20 HB -0.00 0.20 -0.08 -0.04 4.32 4.40 2roqA12 THR 20 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.18 2roqA12 ILE 21 H -0.01 0.27 -0.55 -0.55 8.25 7.41 2roqA12 ILE 21 HA -0.02 0.11 0.43 -0.75 4.18 3.95 2roqA12 ILE 21 HB -0.04 0.00 -0.02 -0.04 1.89 1.80 2roqA12 ILE 21 HG12 -0.01 0.08 0.03 -0.04 1.49 1.54 2roqA12 ILE 21 HG13 -0.02 -0.13 -0.11 -0.04 1.21 0.91 2roqA12 ILE 21 HG23 -0.02 0.06 -0.01 -0.04 0.93 0.92 2roqA12 ILE 21 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 2roqA12 ILE 22 H -0.01 0.22 -0.42 -0.55 8.25 7.49 2roqA12 ILE 22 HA -0.13 0.09 0.49 -0.75 4.18 3.88 2roqA12 ILE 22 HB 0.07 0.00 0.16 -0.04 1.89 2.09 2roqA12 ILE 22 HG12 0.01 0.06 0.29 -0.04 1.49 1.80 2roqA12 ILE 22 HG13 0.03 -0.03 0.08 -0.04 1.21 1.25 2roqA12 ILE 22 HG23 0.13 -0.01 -0.01 -0.04 0.93 1.00 2roqA12 ILE 22 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 2roqA12 ALA 23 H 0.05 0.50 0.06 -0.55 8.40 8.47 2roqA12 ALA 23 HA 0.23 -0.01 0.37 -0.75 4.34 4.18 2roqA12 ALA 23 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2roqA12 ALA 24 H 0.01 0.29 -0.43 -0.55 8.40 7.73 2roqA12 ALA 24 HA 0.01 0.08 0.45 -0.75 4.34 4.13 2roqA12 ALA 24 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2roqA12 ALA 25 H -0.08 0.38 -0.32 -0.55 8.40 7.83 2roqA12 ALA 25 HA -0.07 0.06 0.43 -0.75 4.34 4.00 2roqA12 ALA 25 HB3 -0.21 0.03 0.12 -0.04 1.41 1.32 2roqA12 PHE 26 H -0.06 0.41 -0.37 -0.55 8.34 7.77 2roqA12 PHE 26 HA -0.11 0.03 0.48 -0.75 4.62 4.25 2roqA12 PHE 26 HB2 -0.10 0.19 0.15 -0.04 3.15 3.35 2roqA12 PHE 26 HB3 -0.13 -0.05 -0.06 -0.04 3.06 2.78 2roqA12 PHE 26 HD2 -0.25 0.03 -0.16 -0.04 7.28 6.86 2roqA12 PHE 26 HE2 -1.27 -0.07 -0.13 -0.04 7.38 5.88 2roqA12 PHE 26 HZ -0.49 -0.01 -0.14 -0.04 7.32 6.64 2roqA12 SER 27 H 0.09 0.56 -0.05 -0.55 8.46 8.51 2roqA12 SER 27 HA 0.04 -0.09 0.48 -0.75 4.49 4.17 2roqA12 SER 27 HB2 0.02 0.15 0.17 -0.04 3.95 4.25 2roqA12 SER 27 HB3 0.03 -0.23 0.17 -0.04 3.93 3.86 2roqA12 SER 28 H 0.01 0.29 -0.35 -0.55 8.46 7.87 2roqA12 SER 28 HA 0.01 0.12 0.61 -0.75 4.49 4.47 2roqA12 SER 28 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2roqA12 SER 28 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 2roqA12 LEU 29 H 0.01 0.38 -0.15 -0.55 8.37 8.06 2roqA12 LEU 29 HA 0.02 0.12 0.64 -0.75 4.35 4.37 2roqA12 LEU 29 HB2 0.01 0.05 0.25 -0.04 1.64 1.91 2roqA12 LEU 29 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 2roqA12 LEU 29 HG -0.03 0.07 0.09 -0.04 1.64 1.72 2roqA12 LEU 29 HD13 -0.03 -0.06 -0.23 -0.04 0.93 0.56 2roqA12 LEU 29 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2roqA12 LEU 30 H 0.06 0.40 0.07 -0.55 8.37 8.35 2roqA12 LEU 30 HA 0.06 0.09 0.46 -0.75 4.35 4.21 2roqA12 LEU 30 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 2roqA12 LEU 30 HB3 0.05 0.07 0.12 -0.04 1.64 1.84 2roqA12 LEU 30 HG 0.12 -0.09 0.10 -0.04 1.64 1.73 2roqA12 LEU 30 HD13 0.07 -0.06 -0.04 -0.04 0.93 0.86 2roqA12 LEU 30 HD23 0.11 0.01 -0.21 -0.04 0.89 0.75 2roqA12 GLY 31 H 0.03 -0.01 -1.06 -0.55 8.43 6.84 2roqA12 GLY 31 HA2 0.02 0.19 0.27 -0.51 4.01 3.98 2roqA12 GLY 31 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 2roqA12 CYS 32 H 0.02 0.03 -0.20 -0.55 8.50 7.80 2roqA12 CYS 32 HA 0.01 0.23 0.82 -0.75 4.58 4.88 2roqA12 CYS 32 HB2 0.01 0.17 -0.21 -0.04 2.97 2.89 2roqA12 CYS 32 HB3 -0.01 -0.12 -0.10 -0.04 2.97 2.70 2roqA12 ASP 33 H -0.01 0.19 0.02 -0.55 8.40 8.05 2roqA12 ASP 33 HA -0.00 0.22 0.76 -0.75 4.63 4.86 2roqA12 ASP 33 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.75 2roqA12 ASP 33 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 2roqA12 VAL 34 H 0.01 0.35 -0.29 -0.55 8.24 7.76 2roqA12 VAL 34 HA -0.06 0.10 0.78 -0.75 4.13 4.19 2roqA12 VAL 34 HB 0.06 0.00 0.00 -0.04 2.12 2.14 2roqA12 VAL 34 HG13 -0.30 -0.02 -0.12 -0.04 0.97 0.49 2roqA12 VAL 34 HG23 -0.06 0.02 -0.27 -0.04 0.95 0.61 2roqA12 GLN 35 H -0.04 0.23 0.01 -0.55 8.47 8.12 2roqA12 GLN 35 HA 0.01 0.12 0.69 -0.75 4.36 4.42 2roqA12 GLN 35 HB2 -0.00 0.05 -0.33 -0.04 2.15 1.82 2roqA12 GLN 35 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2roqA12 GLN 35 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2roqA12 GLN 35 HG3 0.01 -0.03 0.04 -0.04 2.39 2.36 2roqA12 GLN 35 HE21 0.01 0.04 -0.11 -0.04 6.97 6.87 2roqA12 GLN 35 HE22 0.00 0.03 -0.07 -0.04 7.69 7.61 2roqA12 ASP 36 H -0.06 0.06 -0.03 -0.55 8.40 7.83 2roqA12 ASP 36 HA -0.03 0.32 0.70 -0.75 4.63 4.88 2roqA12 ASP 36 HB2 -0.07 0.05 -0.01 -0.04 2.71 2.64 2roqA12 ASP 36 HB3 -0.08 -0.18 0.02 -0.04 2.70 2.42 2roqA12 ALA 37 H -0.03 0.11 0.19 -0.55 8.40 8.12 2roqA12 ALA 37 HA -0.01 0.05 0.98 -0.75 4.34 4.60 2roqA12 ALA 37 HB3 -0.01 0.15 0.03 -0.04 1.41 1.54 2roqA12 ASP 38 H -0.05 -0.07 0.16 -0.55 8.40 7.88 2roqA12 ASP 38 HA -0.04 0.22 0.95 -0.75 4.63 5.01 2roqA12 ASP 38 HB2 -0.03 -0.04 -0.23 -0.04 2.71 2.37 2roqA12 ASP 38 HB3 -0.03 0.00 0.14 -0.04 2.70 2.77 2roqA12 ALA 39 H -0.13 -0.10 -0.11 -0.55 8.40 7.52 2roqA12 ALA 39 HA -0.13 0.23 0.58 -0.75 4.34 4.26 2roqA12 ALA 39 HB3 -0.33 -0.01 -0.03 -0.04 1.41 1.00 2roqA12 ASP 40 H -0.18 0.21 0.09 -0.55 8.40 7.97 2roqA12 ASP 40 HA -0.17 0.25 0.96 -0.75 4.63 4.91 2roqA12 ASP 40 HB2 -0.04 0.15 -0.03 -0.04 2.71 2.74 2roqA12 ASP 40 HB3 -0.02 -0.10 0.14 -0.04 2.70 2.68 2roqA12 PHE 41 H -0.15 0.31 0.08 -0.55 8.34 8.02 2roqA12 PHE 41 HA -0.09 0.08 0.28 -0.75 4.62 4.14 2roqA12 PHE 41 HB2 -0.34 0.14 0.21 -0.04 3.15 3.11 2roqA12 PHE 41 HB3 -0.24 -0.01 0.02 -0.04 3.06 2.79 2roqA12 PHE 41 HD2 0.09 0.06 -0.10 -0.04 7.28 7.28 2roqA12 PHE 41 HE2 0.11 0.04 -0.23 -0.04 7.38 7.26 2roqA12 PHE 41 HZ -0.10 0.00 -0.10 -0.04 7.32 7.08 2roqA12 PHE 42 H -0.59 0.19 -0.08 -0.55 8.34 7.30 2roqA12 PHE 42 HA 0.24 0.14 0.51 -0.75 4.62 4.76 2roqA12 PHE 42 HB2 0.12 0.06 0.19 -0.04 3.15 3.47 2roqA12 PHE 42 HB3 0.21 0.01 0.12 -0.04 3.06 3.36 2roqA12 PHE 42 HD2 0.09 0.08 0.12 -0.04 7.28 7.53 2roqA12 PHE 42 HE2 -0.35 0.05 -0.02 -0.04 7.38 7.01 2roqA12 PHE 42 HZ -0.38 -0.09 -0.19 -0.04 7.32 6.62 2roqA12 ALA 43 H 0.20 0.11 -0.08 -0.55 8.40 8.08 2roqA12 ALA 43 HA 0.13 0.03 0.36 -0.75 4.34 4.11 2roqA12 ALA 43 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 2roqA12 LEU 44 H 0.01 0.40 -0.47 -0.55 8.37 7.76 2roqA12 LEU 44 HA -0.05 0.03 0.40 -0.75 4.35 3.98 2roqA12 LEU 44 HB2 -0.17 0.05 0.10 -0.04 1.64 1.58 2roqA12 LEU 44 HB3 -0.13 -0.03 -0.06 -0.04 1.64 1.37 2roqA12 LEU 44 HG -0.26 -0.02 -0.07 -0.04 1.64 1.24 2roqA12 LEU 44 HD13 -0.98 -0.07 -0.32 -0.04 0.93 -0.48 2roqA12 LEU 44 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.57 2roqA12 GLY 45 H 0.17 0.39 -0.20 -0.55 8.43 8.24 2roqA12 GLY 45 HA2 0.18 0.00 0.25 -0.51 4.01 3.94 2roqA12 GLY 45 HA3 0.14 0.20 0.91 -0.51 4.01 4.75 2roqA12 GLY 46 H 0.35 0.37 0.22 -0.55 8.43 8.82 2roqA12 GLY 46 HA2 0.39 -0.02 0.54 -0.51 4.01 4.42 2roqA12 GLY 46 HA3 0.54 -0.07 0.14 -0.51 4.01 4.11 2roqA12 HIS 47 H 0.30 -0.02 0.01 -0.55 8.41 8.15 2roqA12 HIS 47 HA 0.44 0.00 0.37 -0.75 4.63 4.69 2roqA12 HIS 47 HB2 0.30 0.32 -0.35 -0.04 3.26 3.50 2roqA12 HIS 47 HB3 0.20 0.02 -0.10 -0.04 3.20 3.28 2roqA12 HIS 47 HD2 0.02 -0.27 -0.20 -0.04 6.97 6.48 2roqA12 HIS 47 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 2roqA12 ALA 48 H 0.20 0.42 0.10 -0.55 8.40 8.58 2roqA12 ALA 48 HA 0.05 0.06 1.01 -0.75 4.34 4.71 2roqA12 ALA 48 HB3 -0.16 0.06 0.01 -0.04 1.41 1.27 2roqA12 LEU 49 H 0.01 0.09 0.17 -0.55 8.37 8.09 2roqA12 LEU 49 HA 0.00 -0.03 0.33 -0.75 4.35 3.90 2roqA12 LEU 49 HB2 -0.02 0.29 0.17 -0.04 1.64 2.05 2roqA12 LEU 49 HB3 0.00 0.04 0.17 -0.04 1.64 1.81 2roqA12 LEU 49 HG -0.03 -0.25 -0.12 -0.04 1.64 1.20 2roqA12 LEU 49 HD13 -0.11 -0.04 -0.22 -0.04 0.93 0.52 2roqA12 LEU 49 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2roqA12 LEU 50 H 0.07 -0.24 -0.56 -0.55 8.37 7.10 2roqA12 LEU 50 HA 0.11 0.38 0.87 -0.75 4.35 4.95 2roqA12 LEU 50 HB2 0.19 -0.26 -0.00 -0.04 1.64 1.52 2roqA12 LEU 50 HB3 0.30 -0.02 -0.14 -0.04 1.64 1.74 2roqA12 LEU 50 HG 0.16 0.35 -0.05 -0.04 1.64 2.07 2roqA12 LEU 50 HD13 0.11 0.03 -0.13 -0.04 0.93 0.90 2roqA12 LEU 50 HD23 0.07 0.09 -0.26 -0.04 0.89 0.75 2roqA12 ALA 51 H 0.11 0.01 -0.04 -0.55 8.40 7.93 2roqA12 ALA 51 HA -0.10 0.19 0.44 -0.75 4.34 4.11 2roqA12 ALA 51 HB3 -0.12 0.05 0.01 -0.04 1.41 1.31 2roqA12 MET 52 H 0.01 -0.06 -0.19 -0.55 8.47 7.68 2roqA12 MET 52 HA -0.05 0.19 0.57 -0.75 4.52 4.48 2roqA12 MET 52 HB2 -0.02 -0.11 0.07 -0.04 2.15 2.05 2roqA12 MET 52 HB3 -0.03 0.13 -0.09 -0.04 2.03 2.00 2roqA12 MET 52 HG2 -0.05 0.01 -0.02 -0.04 2.63 2.53 2roqA12 MET 52 HG3 -0.04 0.08 0.02 -0.04 2.56 2.58 2roqA12 MET 52 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.04 2roqA12 LYS 53 H 0.01 -0.06 -0.41 -0.55 8.42 7.41 2roqA12 LYS 53 HA -0.01 0.13 0.33 -0.75 4.32 4.02 2roqA12 LYS 53 HB2 0.03 0.04 -0.11 -0.04 1.87 1.79 2roqA12 LYS 53 HB3 0.00 0.10 -0.04 -0.04 1.79 1.81 2roqA12 LYS 53 HG2 0.00 -0.24 -0.05 -0.04 1.46 1.12 2roqA12 LYS 53 HG3 0.01 0.35 0.06 -0.04 1.46 1.85 2roqA12 LYS 53 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2roqA12 LYS 53 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.61 2roqA12 LYS 53 HE2 0.01 0.12 0.05 -0.04 2.99 3.13 2roqA12 LYS 53 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2roqA12 LEU 54 H 0.04 0.24 -0.45 -0.55 8.37 7.65 2roqA12 LEU 54 HA -0.06 0.16 0.52 -0.75 4.35 4.23 2roqA12 LEU 54 HB2 0.13 0.29 0.10 -0.04 1.64 2.11 2roqA12 LEU 54 HB3 0.20 -0.05 -0.02 -0.04 1.64 1.73 2roqA12 LEU 54 HG -0.27 0.01 -0.05 -0.04 1.64 1.29 2roqA12 LEU 54 HD13 -0.63 -0.00 -0.19 -0.04 0.93 0.07 2roqA12 LEU 54 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.33 2roqA12 ALA 55 H -0.02 0.31 -0.20 -0.55 8.40 7.95 2roqA12 ALA 55 HA -0.05 0.02 0.33 -0.75 4.34 3.90 2roqA12 ALA 55 HB3 -0.08 0.00 0.08 -0.04 1.41 1.37 2roqA12 ALA 56 H -0.03 0.43 -0.44 -0.55 8.40 7.81 2roqA12 ALA 56 HA -0.03 0.06 0.50 -0.75 4.34 4.11 2roqA12 ALA 56 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2roqA12 GLN 57 H -0.03 0.18 -0.44 -0.55 8.47 7.63 2roqA12 GLN 57 HA -0.03 0.07 0.49 -0.75 4.36 4.14 2roqA12 GLN 57 HB2 -0.04 0.04 0.16 -0.04 2.15 2.28 2roqA12 GLN 57 HB3 -0.05 0.01 0.35 -0.04 2.02 2.29 2roqA12 GLN 57 HG2 -0.08 -0.01 -0.12 -0.04 2.40 2.14 2roqA12 GLN 57 HG3 -0.04 -0.05 -0.07 -0.04 2.39 2.19 2roqA12 GLN 57 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 2roqA12 GLN 57 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.59 2roqA12 LEU 58 H -0.05 0.70 -0.05 -0.55 8.37 8.43 2roqA12 LEU 58 HA -0.04 0.09 0.47 -0.75 4.35 4.12 2roqA12 LEU 58 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 2roqA12 LEU 58 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.53 2roqA12 LEU 58 HG -0.08 0.18 -0.06 -0.04 1.64 1.63 2roqA12 LEU 58 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 2roqA12 LEU 58 HD23 -0.11 -0.03 -0.17 -0.04 0.89 0.54 2roqA12 SER 59 H -0.03 0.47 -0.08 -0.55 8.46 8.27 2roqA12 SER 59 HA -0.02 -0.01 0.31 -0.75 4.49 4.01 2roqA12 SER 59 HB2 -0.03 0.04 0.16 -0.04 3.95 4.08 2roqA12 SER 59 HB3 -0.03 0.06 0.21 -0.04 3.93 4.13 2roqA12 ARG 60 H -0.03 0.26 -0.56 -0.55 8.46 7.58 2roqA12 ARG 60 HA -0.02 0.12 0.66 -0.75 4.34 4.35 2roqA12 ARG 60 HB2 -0.02 0.13 0.15 -0.04 1.90 2.12 2roqA12 ARG 60 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.76 2roqA12 ARG 60 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.64 2roqA12 ARG 60 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 2roqA12 ARG 60 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.21 2roqA12 ARG 60 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.17 2roqA12 GLN 61 H -0.02 0.21 -0.32 -0.55 8.47 7.79 2roqA12 GLN 61 HA -0.02 0.09 0.64 -0.75 4.36 4.32 2roqA12 GLN 61 HB2 -0.03 0.05 0.28 -0.04 2.15 2.41 2roqA12 GLN 61 HB3 -0.02 -0.10 0.06 -0.04 2.02 1.92 2roqA12 GLN 61 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 2roqA12 GLN 61 HG3 -0.03 -0.09 0.02 -0.04 2.39 2.25 2roqA12 GLN 61 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 2roqA12 GLN 61 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2roqA12 VAL 62 H -0.02 0.34 -0.22 -0.55 8.24 7.79 2roqA12 VAL 62 HA -0.01 0.14 0.78 -0.75 4.13 4.28 2roqA12 VAL 62 HB -0.01 0.07 0.05 -0.04 2.12 2.18 2roqA12 VAL 62 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 2roqA12 VAL 62 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2roqA12 ALA 63 H -0.02 0.09 -0.46 -0.55 8.40 7.47 2roqA12 ALA 63 HA -0.01 0.03 0.32 -0.75 4.34 3.92 2roqA12 ALA 63 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 2roqA12 ARG 64 H -0.02 0.14 -0.19 -0.55 8.46 7.85 2roqA12 ARG 64 HA -0.01 0.19 0.88 -0.75 4.34 4.64 2roqA12 ARG 64 HB2 -0.01 0.18 -0.12 -0.04 1.90 1.90 2roqA12 ARG 64 HB3 -0.02 -0.12 -0.03 -0.04 1.80 1.59 2roqA12 ARG 64 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 2roqA12 ARG 64 HG3 -0.01 -0.03 0.12 -0.04 1.67 1.70 2roqA12 ARG 64 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.15 2roqA12 ARG 64 HD3 -0.01 0.19 -0.08 -0.04 3.22 3.29 2roqA12 GLN 65 H -0.02 0.21 0.06 -0.55 8.47 8.17 2roqA12 GLN 65 HA -0.02 0.16 0.97 -0.75 4.36 4.71 2roqA12 GLN 65 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 2roqA12 GLN 65 HB3 -0.02 0.04 -0.05 -0.04 2.02 1.95 2roqA12 GLN 65 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 2roqA12 GLN 65 HG3 -0.02 0.00 0.19 -0.04 2.39 2.53 2roqA12 GLN 65 HE21 -0.02 0.00 0.09 -0.04 6.97 7.00 2roqA12 GLN 65 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 2roqA12 VAL 66 H -0.03 0.13 0.04 -0.55 8.24 7.83 2roqA12 VAL 66 HA -0.03 0.12 0.48 -0.75 4.13 3.94 2roqA12 VAL 66 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 2roqA12 VAL 66 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 2roqA12 VAL 66 HG23 -0.04 -0.02 0.05 -0.04 0.95 0.90 2roqA12 THR 67 H -0.05 0.15 0.14 -0.55 8.28 7.98 2roqA12 THR 67 HA -0.05 0.26 0.79 -0.75 4.39 4.63 2roqA12 THR 67 HB -0.06 -0.22 -0.04 -0.04 4.32 3.96 2roqA12 THR 67 HG23 -0.04 0.04 0.01 -0.04 1.22 1.19 2roqA12 PRO 68 HA -0.11 0.10 0.41 -0.51 4.44 4.33 2roqA12 PRO 68 HB2 -0.09 0.03 -0.03 -0.04 2.28 2.15 2roqA12 PRO 68 HB3 -0.08 0.04 0.08 -0.04 2.02 2.01 2roqA12 PRO 68 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 2roqA12 PRO 68 HG3 -0.05 0.09 0.07 -0.04 2.03 2.11 2roqA12 PRO 68 HD2 -0.05 0.14 0.22 -0.04 3.68 3.95 2roqA12 PRO 68 HD3 -0.05 0.24 0.18 -0.04 3.65 3.98 2roqA12 GLY 69 H -0.08 0.23 -0.07 -0.55 8.43 7.97 2roqA12 GLY 69 HA2 -0.12 0.08 0.55 -0.51 4.01 4.01 2roqA12 GLY 69 HA3 -0.08 0.15 0.29 -0.51 4.01 3.85 2roqA12 GLN 70 H -0.10 0.18 -0.97 -0.55 8.47 7.04 2roqA12 GLN 70 HA -0.07 0.25 0.77 -0.75 4.36 4.56 2roqA12 GLN 70 HB2 -0.06 -0.08 0.05 -0.04 2.15 2.02 2roqA12 GLN 70 HB3 -0.05 0.05 0.18 -0.04 2.02 2.16 2roqA12 GLN 70 HG2 -0.07 0.02 -0.46 -0.04 2.40 1.86 2roqA12 GLN 70 HG3 -0.05 0.00 -0.08 -0.04 2.39 2.22 2roqA12 GLN 70 HE21 -0.07 0.07 0.01 -0.04 6.97 6.94 2roqA12 GLN 70 HE22 -0.05 0.06 0.02 -0.04 7.69 7.69 2roqA12 VAL 71 H -0.15 0.01 -0.26 -0.55 8.24 7.29 2roqA12 VAL 71 HA -0.05 0.27 0.87 -0.75 4.13 4.46 2roqA12 VAL 71 HB -0.31 -0.05 0.15 -0.04 2.12 1.87 2roqA12 VAL 71 HG13 -0.41 -0.02 -0.08 -0.04 0.97 0.43 2roqA12 VAL 71 HG23 -0.11 0.05 -0.23 -0.04 0.95 0.63 2roqA12 MET 72 H -0.34 0.24 0.14 -0.55 8.47 7.96 2roqA12 MET 72 HA -0.37 0.11 0.60 -0.75 4.52 4.11 2roqA12 MET 72 HB2 -0.31 0.07 0.03 -0.04 2.15 1.90 2roqA12 MET 72 HB3 -0.32 0.00 0.05 -0.04 2.03 1.73 2roqA12 MET 72 HG2 -0.47 -0.02 -0.06 -0.04 2.63 2.04 2roqA12 MET 72 HG3 -0.98 -0.04 -0.04 -0.04 2.56 1.46 2roqA12 MET 72 HE3 -0.31 0.04 0.10 -0.04 2.10 1.89 2roqA12 VAL 73 H -0.18 -0.08 -0.16 -0.55 8.24 7.27 2roqA12 VAL 73 HA -0.07 0.25 0.71 -0.75 4.13 4.26 2roqA12 VAL 73 HB -0.04 0.19 -0.54 -0.04 2.12 1.69 2roqA12 VAL 73 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.77 2roqA12 VAL 73 HG23 -0.13 -0.00 -0.07 -0.04 0.95 0.71 2roqA12 ALA 74 H -0.09 -0.22 -0.54 -0.55 8.40 7.00 2roqA12 ALA 74 HA -0.04 0.15 0.28 -0.75 4.34 3.97 2roqA12 ALA 74 HB3 -0.02 -0.00 -0.33 -0.04 1.41 1.01 2roqA12 SER 75 H -0.02 0.03 -0.45 -0.55 8.46 7.48 2roqA12 SER 75 HA 0.00 0.20 0.26 -0.75 4.49 4.20 2roqA12 SER 75 HB2 0.01 0.22 0.26 -0.04 3.95 4.40 2roqA12 SER 75 HB3 0.01 -0.16 -0.37 -0.04 3.93 3.37 2roqA12 THR 76 H 0.02 0.17 0.07 -0.55 8.28 7.99 2roqA12 THR 76 HA -0.02 0.19 0.36 -0.75 4.39 4.16 2roqA12 THR 76 HB -0.02 0.35 -0.09 -0.04 4.32 4.51 2roqA12 THR 76 HG23 -0.00 -0.05 -0.05 -0.04 1.22 1.08 2roqA12 VAL 77 H -0.05 0.18 -0.01 -0.55 8.24 7.81 2roqA12 VAL 77 HA 0.20 0.09 0.34 -0.75 4.13 4.01 2roqA12 VAL 77 HB -0.02 -0.17 0.09 -0.04 2.12 1.98 2roqA12 VAL 77 HG13 0.09 0.00 -0.05 -0.04 0.97 0.97 2roqA12 VAL 77 HG23 -0.15 -0.02 -0.11 -0.04 0.95 0.63 2roqA12 ALA 78 H 0.01 0.29 0.11 -0.55 8.40 8.26 2roqA12 ALA 78 HA 0.02 0.01 0.41 -0.75 4.34 4.02 2roqA12 ALA 78 HB3 0.00 0.10 0.15 -0.04 1.41 1.62 2roqA12 LYS 79 H 0.02 0.14 -0.30 -0.55 8.42 7.72 2roqA12 LYS 79 HA 0.01 0.07 0.33 -0.75 4.32 3.98 2roqA12 LYS 79 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2roqA12 LYS 79 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.61 2roqA12 LYS 79 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 2roqA12 LYS 79 HG3 0.01 0.12 -0.06 -0.04 1.46 1.48 2roqA12 LYS 79 HD2 0.01 0.20 -0.19 -0.04 1.69 1.67 2roqA12 LYS 79 HD3 0.00 -0.09 -0.22 -0.04 1.68 1.33 2roqA12 LYS 79 HE2 -0.00 0.04 -0.17 -0.04 2.99 2.82 2roqA12 LYS 79 HE3 0.00 -0.07 -0.16 -0.04 2.99 2.72 2roqA12 LEU 80 H 0.05 0.63 -0.20 -0.55 8.37 8.31 2roqA12 LEU 80 HA 0.03 0.03 0.40 -0.75 4.35 4.06 2roqA12 LEU 80 HB2 0.12 0.17 0.24 -0.04 1.64 2.13 2roqA12 LEU 80 HB3 0.07 -0.01 0.04 -0.04 1.64 1.70 2roqA12 LEU 80 HG 0.21 -0.06 -0.01 -0.04 1.64 1.75 2roqA12 LEU 80 HD13 0.03 -0.00 0.04 -0.04 0.93 0.95 2roqA12 LEU 80 HD23 0.09 0.07 0.08 -0.04 0.89 1.09 2roqA12 ALA 81 H 0.03 0.49 -0.25 -0.55 8.40 8.12 2roqA12 ALA 81 HA 0.01 0.11 0.57 -0.75 4.34 4.27 2roqA12 ALA 81 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38 2roqA12 THR 82 H 0.01 0.39 -0.22 -0.55 8.28 7.91 2roqA12 THR 82 HA 0.00 0.10 0.62 -0.75 4.39 4.35 2roqA12 THR 82 HB 0.00 -0.02 0.09 -0.04 4.32 4.36 2roqA12 THR 82 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.03 2roqA12 ILE 83 H 0.00 0.37 -0.24 -0.55 8.25 7.83 2roqA12 ILE 83 HA -0.01 0.00 0.94 -0.75 4.18 4.36 2roqA12 ILE 83 HB -0.02 0.01 0.09 -0.04 1.89 1.93 2roqA12 ILE 83 HG12 0.01 0.05 0.26 -0.04 1.49 1.77 2roqA12 ILE 83 HG13 -0.01 0.05 0.03 -0.04 1.21 1.24 2roqA12 ILE 83 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.84 2roqA12 ILE 83 HD13 -0.01 -0.05 0.04 -0.04 0.88 0.82 2roqA12 ILE 84 H -0.00 0.28 -0.01 -0.55 8.25 7.97 2roqA12 ILE 84 HA -0.01 0.15 0.62 -0.75 4.18 4.18 2roqA12 ILE 84 HB -0.02 -0.02 -0.01 -0.04 1.89 1.80 2roqA12 ILE 84 HG12 -0.00 0.02 0.30 -0.04 1.49 1.77 2roqA12 ILE 84 HG13 -0.01 0.05 -0.21 -0.04 1.21 1.00 2roqA12 ILE 84 HG23 -0.01 0.00 0.00 -0.04 0.93 0.88 2roqA12 ILE 84 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2roqA12 ASP 85 H -0.01 -0.01 -0.26 -0.55 8.40 7.58 2roqA12 ASP 85 HA -0.01 0.25 0.84 -0.75 4.63 4.96 2roqA12 ASP 85 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.76 2roqA12 ASP 85 HB3 -0.00 0.01 0.09 -0.04 2.70 2.75 2roqA12 ALA 86 H -0.00 -0.19 -0.35 -0.55 8.40 7.31 2roqA12 ALA 86 HA -0.00 0.21 0.88 -0.75 4.34 4.67 2roqA12 ALA 86 HB3 -0.00 -0.05 0.05 -0.04 1.41 1.37 2roqA12 GLU 87 H -0.01 -0.08 0.01 -0.55 8.60 7.98 2roqA12 GLU 87 HA -0.01 0.00 0.55 -0.75 4.29 4.08 2roqA12 GLU 87 HB2 -0.01 -0.03 -0.36 -0.04 2.09 1.65 2roqA12 GLU 87 HB3 -0.01 0.07 0.29 -0.04 1.99 2.30 2roqA12 GLU 87 HG2 -0.02 -0.04 0.09 -0.04 2.34 2.33 2roqA12 GLU 87 HG3 -0.02 0.04 0.08 -0.04 2.34 2.41 2roqA12 GLU 88 H -0.01 0.09 0.06 -0.55 8.60 8.20 2roqA12 GLU 88 HA -0.01 0.23 0.75 -0.75 4.29 4.51 2roqA12 GLU 88 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.04 2roqA12 GLU 88 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 2roqA12 GLU 88 HG2 -0.00 -0.06 0.12 -0.04 2.34 2.36 2roqA12 GLU 88 HG3 -0.00 0.09 -0.01 -0.04 2.34 2.38 2roqA12 ASP 89 H -0.00 0.19 0.15 -0.55 8.40 8.20 2roqA12 ASP 89 HA -0.01 0.19 0.90 -0.75 4.63 4.96 2roqA12 ASP 89 HB2 -0.01 0.01 -0.06 -0.04 2.71 2.61 2roqA12 ASP 89 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.62 2roqA12 SER 90 H 0.01 0.32 0.16 -0.55 8.46 8.40 2roqA12 SER 90 HA 0.03 0.05 0.42 -0.75 4.49 4.23 2roqA12 SER 90 HB2 0.01 -0.06 -0.37 -0.04 3.95 3.50 2roqA12 SER 90 HB3 0.02 0.07 0.00 -0.04 3.93 3.98 2roqA12 THR 91 H 0.04 0.11 0.13 -0.55 8.28 8.01 2roqA12 THR 91 HA 0.12 -0.03 0.44 -0.75 4.39 4.16 2roqA12 THR 91 HB 0.04 0.01 0.13 -0.04 4.32 4.46 2roqA12 THR 91 HG23 0.02 0.00 0.05 -0.04 1.22 1.26 2roqA12 ARG 92 H 0.17 -0.09 0.30 -0.55 8.46 8.29 2roqA12 ARG 92 HA 0.05 0.18 0.97 -0.75 4.34 4.78 2roqA12 ARG 92 HB2 0.05 0.14 0.09 -0.04 1.90 2.14 2roqA12 ARG 92 HB3 0.05 0.08 0.10 -0.04 1.80 1.98 2roqA12 ARG 92 HG2 0.25 -0.30 0.29 -0.04 1.67 1.87 2roqA12 ARG 92 HG3 0.13 0.02 0.11 -0.04 1.67 1.89 2roqA12 ARG 92 HD2 -0.00 0.11 0.12 -0.04 3.22 3.41 2roqA12 ARG 92 HD3 -0.00 -0.07 0.10 -0.04 3.22 3.21 2roqA12 ARG 93 H 0.22 -0.05 0.24 -0.55 8.46 8.31 2roqA12 ARG 93 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 2roqA12 ARG 93 HB2 0.04 0.26 0.23 -0.04 1.90 2.38 2roqA12 ARG 93 HB3 0.01 -0.01 0.20 -0.04 1.80 1.95 2roqA12 ARG 93 HG2 -0.01 -0.12 -0.08 -0.04 1.67 1.42 2roqA12 ARG 93 HG3 0.02 0.07 -0.39 -0.04 1.67 1.34 2roqA12 ARG 93 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 2roqA12 ARG 93 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 2roqA12 MET 94 H 0.23 0.14 -0.02 -0.55 8.47 8.28 2roqA12 MET 94 HA 0.11 0.04 0.73 -0.75 4.52 4.65 2roqA12 MET 94 HB2 0.05 0.10 -0.30 -0.04 2.15 1.95 2roqA12 MET 94 HB3 0.04 -0.14 0.02 -0.04 2.03 1.90 2roqA12 MET 94 HG2 0.17 -0.08 0.18 -0.04 2.63 2.86 2roqA12 MET 94 HG3 0.09 0.30 0.06 -0.04 2.56 2.96 2roqA12 MET 94 HE3 0.02 0.04 0.04 -0.04 2.10 2.16 2roqA12 GLY 95 H 0.06 0.14 0.22 -0.55 8.43 8.30 2roqA12 GLY 95 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 2roqA12 GLY 95 HA3 -0.04 0.03 0.37 -0.51 4.01 3.86 2roqA12 PHE 96 H 0.21 -0.00 -0.52 -0.55 8.34 7.48 2roqA12 PHE 96 HA -0.00 0.12 0.37 -0.75 4.62 4.35 2roqA12 PHE 96 HB2 0.01 -0.08 0.00 -0.04 3.15 3.04 2roqA12 PHE 96 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 2roqA12 PHE 96 HD2 0.00 -0.07 0.07 -0.04 7.28 7.25 2roqA12 PHE 96 HE2 0.00 -0.06 0.07 -0.04 7.38 7.35 2roqA12 PHE 96 HZ 0.00 0.00 0.03 -0.04 7.32 7.31 2roqA12 GLU 97 H 0.11 0.07 -0.56 -0.55 8.60 7.67 2roqA12 GLU 97 HA 0.06 0.19 0.52 -0.75 4.29 4.30 2roqA12 GLU 97 HB2 0.13 0.03 -0.30 -0.04 2.09 1.91 2roqA12 GLU 97 HB3 0.08 -0.13 0.03 -0.04 1.99 1.92 2roqA12 GLU 97 HG2 0.06 -0.15 0.13 -0.04 2.34 2.34 2roqA12 GLU 97 HG3 0.09 0.16 0.09 -0.04 2.34 2.63 2roqA12 THR 98 H 0.06 0.18 0.08 -0.55 8.28 8.05 2roqA12 THR 98 HA 0.08 0.08 0.34 -0.75 4.39 4.13 2roqA12 THR 98 HB 0.07 0.01 -0.10 -0.04 4.32 4.25 2roqA12 THR 98 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 2roqA12 ILE 99 H 0.09 -0.00 -0.61 -0.55 8.25 7.17 2roqA12 ILE 99 HA 0.17 0.23 1.02 -0.75 4.18 4.84 2roqA12 ILE 99 HB 0.13 0.05 -0.17 -0.04 1.89 1.85 2roqA12 ILE 99 HG12 0.09 -0.07 0.00 -0.04 1.49 1.47 2roqA12 ILE 99 HG13 0.10 0.08 -0.10 -0.04 1.21 1.24 2roqA12 ILE 99 HG23 0.12 0.03 -0.23 -0.04 0.93 0.81 2roqA12 ILE 99 HD13 0.08 -0.01 -0.19 -0.04 0.88 0.71 2roqA12 LEU 100 H 0.09 0.25 0.21 -0.55 8.37 8.37 2roqA12 LEU 100 HA 0.03 0.11 0.99 -0.75 4.35 4.73 2roqA12 LEU 100 HB2 -0.07 0.10 0.05 -0.04 1.64 1.68 2roqA12 LEU 100 HB3 -0.14 -0.01 0.08 -0.04 1.64 1.53 2roqA12 LEU 100 HG -0.43 0.06 0.13 -0.04 1.64 1.36 2roqA12 LEU 100 HD13 -0.85 0.01 -0.19 -0.04 0.93 -0.13 2roqA12 LEU 100 HD23 -1.46 -0.01 -0.05 -0.04 0.89 -0.67 2roqA12 PRO 101 HA 0.07 0.07 0.52 -0.51 4.44 4.59 2roqA12 PRO 101 HB2 0.11 0.01 0.03 -0.04 2.28 2.39 2roqA12 PRO 101 HB3 0.08 0.07 0.10 -0.04 2.02 2.22 2roqA12 PRO 101 HG2 0.16 0.02 0.30 -0.04 2.03 2.46 2roqA12 PRO 101 HG3 0.09 0.37 0.25 -0.04 2.03 2.70 2roqA12 PRO 101 HD2 0.10 -0.23 0.39 -0.04 3.68 3.89 2roqA12 PRO 101 HD3 0.08 0.18 0.22 -0.04 3.65 4.10 2roqA12 LEU 102 H 0.05 0.36 0.44 -0.55 8.37 8.68 2roqA12 LEU 102 HA 0.00 0.03 0.62 -0.75 4.35 4.25 2roqA12 LEU 102 HB2 0.08 0.16 -0.08 -0.04 1.64 1.76 2roqA12 LEU 102 HB3 0.13 -0.10 0.02 -0.04 1.64 1.64 2roqA12 LEU 102 HG 0.07 0.07 0.18 -0.04 1.64 1.91 2roqA12 LEU 102 HD13 0.30 -0.03 -0.14 -0.04 0.93 1.03 2roqA12 LEU 102 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.71 2roqA12 ARG 103 H 0.09 0.22 0.05 -0.55 8.46 8.27 2roqA12 ARG 103 HA 0.12 0.06 0.43 -0.75 4.34 4.19 2roqA12 ARG 103 HB2 0.12 0.13 -0.18 -0.04 1.90 1.94 2roqA12 ARG 103 HB3 0.09 -0.11 0.08 -0.04 1.80 1.82 2roqA12 ARG 103 HG2 0.11 0.25 -0.17 -0.04 1.67 1.81 2roqA12 ARG 103 HG3 0.08 -0.10 -0.04 -0.04 1.67 1.57 2roqA12 ARG 103 HD2 0.10 -0.04 0.05 -0.04 3.22 3.29 2roqA12 ARG 103 HD3 0.10 0.08 -0.02 -0.04 3.22 3.35 2roqA12 GLU 104 H 0.07 0.25 0.02 -0.55 8.60 8.40 2roqA12 GLU 104 HA 0.05 0.07 0.80 -0.75 4.29 4.44 2roqA12 GLU 104 HB2 0.05 -0.07 -0.17 -0.04 2.09 1.86 2roqA12 GLU 104 HB3 0.04 0.06 0.14 -0.04 1.99 2.19 2roqA12 GLU 104 HG2 0.03 0.03 -0.10 -0.04 2.34 2.27 2roqA12 GLU 104 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2roqA12 GLY 105 H 0.05 -0.02 0.03 -0.55 8.43 7.95 2roqA12 GLY 105 HA2 0.03 0.14 0.50 -0.51 4.01 4.16 2roqA12 GLY 105 HA3 0.04 0.06 0.27 -0.51 4.01 3.86 2roqA12 ASN 106 H 0.07 -0.01 0.07 -0.55 8.53 8.11 2roqA12 ASN 106 HA 0.05 0.16 0.53 -0.75 4.76 4.74 2roqA12 ASN 106 HB2 0.09 0.20 0.03 -0.04 2.88 3.15 2roqA12 ASN 106 HB3 0.14 -0.29 0.23 -0.04 2.79 2.83 2roqA12 ASN 106 HD21 0.04 0.02 0.06 -0.04 7.03 7.11 2roqA12 ASN 106 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 2roqA12 GLY 107 H 0.10 -0.04 0.01 -0.55 8.43 7.94 2roqA12 GLY 107 HA2 0.05 0.08 0.33 -0.51 4.01 3.96 2roqA12 GLY 107 HA3 0.08 0.12 0.41 -0.51 4.01 4.10 2roqA12 PRO 108 HA 0.09 0.12 0.48 -0.51 4.44 4.62 2roqA12 PRO 108 HB2 0.10 0.05 -0.06 -0.04 2.28 2.34 2roqA12 PRO 108 HB3 0.30 0.11 0.09 -0.04 2.02 2.47 2roqA12 PRO 108 HG2 0.39 -0.07 0.14 -0.04 2.03 2.44 2roqA12 PRO 108 HG3 0.29 0.10 0.06 -0.04 2.03 2.44 2roqA12 PRO 108 HD2 0.17 -0.05 0.15 -0.04 3.68 3.90 2roqA12 PRO 108 HD3 0.14 0.21 0.11 -0.04 3.65 4.07 2roqA12 THR 109 H -0.11 0.22 0.17 -0.55 8.28 8.01 2roqA12 THR 109 HA -0.23 0.16 0.57 -0.75 4.39 4.13 2roqA12 THR 109 HB -0.11 0.03 -0.07 -0.04 4.32 4.12 2roqA12 THR 109 HG23 -0.31 0.01 0.05 -0.04 1.22 0.93 2roqA12 LEU 110 H -0.45 0.72 0.19 -0.55 8.37 8.28 2roqA12 LEU 110 HA -0.36 0.12 0.68 -0.75 4.35 4.04 2roqA12 LEU 110 HB2 -0.73 0.19 0.17 -0.04 1.64 1.23 2roqA12 LEU 110 HB3 -0.29 -0.14 0.05 -0.04 1.64 1.23 2roqA12 LEU 110 HG -0.78 0.02 -0.06 -0.04 1.64 0.78 2roqA12 LEU 110 HD13 -0.14 -0.01 -0.11 -0.04 0.93 0.63 2roqA12 LEU 110 HD23 0.04 -0.03 -0.30 -0.04 0.89 0.56 2roqA12 PHE 111 H -0.23 0.44 0.35 -0.55 8.34 8.34 2roqA12 PHE 111 HA 0.12 0.07 0.63 -0.75 4.62 4.68 2roqA12 PHE 111 HB2 -0.12 -0.02 0.16 -0.04 3.15 3.13 2roqA12 PHE 111 HB3 -0.36 -0.05 -0.01 -0.04 3.06 2.60 2roqA12 PHE 111 HD2 -0.08 -0.10 -0.05 -0.04 7.28 7.01 2roqA12 PHE 111 HE2 -0.08 0.02 -0.05 -0.04 7.38 7.23 2roqA12 PHE 111 HZ -0.09 0.06 0.05 -0.04 7.32 7.30 2roqA12 CYS 112 H 0.11 0.82 0.46 -0.55 8.50 9.34 2roqA12 CYS 112 HA 0.09 0.02 0.87 -0.75 4.58 4.80 2roqA12 CYS 112 HB2 -0.55 0.05 0.20 -0.04 2.97 2.63 2roqA12 CYS 112 HB3 -0.70 -0.00 0.01 -0.04 2.97 2.24 2roqA12 PHE 113 H 0.45 0.24 0.29 -0.55 8.34 8.76 2roqA12 PHE 113 HA -0.06 0.04 0.46 -0.75 4.62 4.31 2roqA12 PHE 113 HB2 0.16 -0.04 0.12 -0.04 3.15 3.35 2roqA12 PHE 113 HB3 0.13 0.08 0.22 -0.04 3.06 3.45 2roqA12 PHE 113 HD2 0.20 -0.01 0.03 -0.04 7.28 7.46 2roqA12 PHE 113 HE2 0.10 -0.10 -0.09 -0.04 7.38 7.25 2roqA12 PHE 113 HZ -0.13 -0.01 0.10 -0.04 7.32 7.23 2roqA12 HIS 114 H 0.01 0.05 0.19 -0.55 8.41 8.11 2roqA12 HIS 114 HA -0.25 0.10 0.36 -0.75 4.63 4.09 2roqA12 HIS 114 HB2 -0.18 -0.01 0.18 -0.04 3.26 3.22 2roqA12 HIS 114 HB3 -0.16 -0.07 0.24 -0.04 3.20 3.16 2roqA12 HIS 114 HD2 -0.11 -0.07 -0.13 -0.04 6.97 6.62 2roqA12 HIS 114 HE1 0.20 -0.10 -0.05 -0.04 7.75 7.76 2roqA12 PRO 115 HA -0.24 0.11 0.37 -0.51 4.44 4.17 2roqA12 PRO 115 HB2 -0.12 -0.19 0.02 -0.04 2.28 1.94 2roqA12 PRO 115 HB3 -0.19 0.07 0.06 -0.04 2.02 1.91 2roqA12 PRO 115 HG2 -0.18 -0.08 -0.33 -0.04 2.03 1.41 2roqA12 PRO 115 HG3 -0.26 0.20 -0.40 -0.04 2.03 1.53 2roqA12 PRO 115 HD2 -0.14 0.11 0.05 -0.04 3.68 3.67 2roqA12 PRO 115 HD3 -0.16 0.14 -0.03 -0.04 3.65 3.56 2roqA12 ALA 116 H -0.02 0.11 0.11 -0.55 8.40 8.05 2roqA12 ALA 116 HA -0.14 0.09 0.50 -0.75 4.34 4.03 2roqA12 ALA 116 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 2roqA12 SER 117 H -0.05 0.04 -0.17 -0.55 8.46 7.74 2roqA12 SER 117 HA -0.00 0.09 0.31 -0.75 4.49 4.13 2roqA12 SER 117 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 2roqA12 SER 117 HB3 0.09 0.25 -0.05 -0.04 3.93 4.17 2roqA12 GLY 118 H -0.08 0.28 0.07 -0.55 8.43 8.15 2roqA12 GLY 118 HA2 -0.38 0.04 0.25 -0.51 4.01 3.42 2roqA12 GLY 118 HA3 -0.39 0.12 0.91 -0.51 4.01 4.13 2roqA12 PHE 119 H -0.52 0.15 0.11 -0.55 8.34 7.52 2roqA12 PHE 119 HA -0.65 0.26 0.83 -0.75 4.62 4.31 2roqA12 PHE 119 HB2 -0.78 -0.04 -0.01 -0.04 3.15 2.29 2roqA12 PHE 119 HB3 -1.65 0.01 0.08 -0.04 3.06 1.47 2roqA12 PHE 119 HD2 -0.49 0.11 -0.27 -0.04 7.28 6.59 2roqA12 PHE 119 HE2 -0.11 0.03 -0.03 -0.04 7.38 7.22 2roqA12 PHE 119 HZ -0.06 -0.04 -0.02 -0.04 7.32 7.16 2roqA12 ALA 120 H -2.25 0.23 0.04 -0.55 8.40 5.87 2roqA12 ALA 120 HA -0.57 0.21 0.84 -0.75 4.34 4.07 2roqA12 ALA 120 HB3 -0.16 0.06 -0.05 -0.04 1.41 1.22 2roqA12 TRP 121 H -0.55 0.09 -0.11 -0.55 7.97 6.85 2roqA12 TRP 121 HA -0.06 0.21 0.73 -0.75 4.62 4.75 2roqA12 TRP 121 HB2 0.30 0.28 0.15 -0.04 3.23 3.92 2roqA12 TRP 121 HB3 0.21 0.01 0.17 -0.04 3.23 3.57 2roqA12 TRP 121 HD1 -0.04 0.01 -0.05 -0.04 7.22 7.10 2roqA12 TRP 121 HE1 -0.40 0.03 -0.03 -0.04 10.20 9.76 2roqA12 TRP 121 HE3 -0.20 0.19 -0.51 -0.04 7.59 7.03 2roqA12 TRP 121 HZ2 -0.04 0.06 -0.07 -0.04 7.44 7.35 2roqA12 TRP 121 HZ3 -0.05 0.19 0.04 -0.04 7.13 7.27 2roqA12 TRP 121 HH2 0.00 0.46 0.10 -0.04 7.19 7.72 2roqA12 GLN 122 H -0.10 0.06 -0.55 -0.55 8.47 7.34 2roqA12 GLN 122 HA 0.13 0.32 0.78 -0.75 4.36 4.84 2roqA12 GLN 122 HB2 -0.20 0.06 0.08 -0.04 2.15 2.05 2roqA12 GLN 122 HB3 -0.49 -0.00 -0.09 -0.04 2.02 1.40 2roqA12 GLN 122 HG2 -0.43 -0.08 -0.14 -0.04 2.40 1.72 2roqA12 GLN 122 HG3 -0.49 0.04 -0.21 -0.04 2.39 1.69 2roqA12 GLN 122 HE21 -0.31 0.02 -0.07 -0.04 6.97 6.57 2roqA12 GLN 122 HE22 -0.42 -0.00 -0.07 -0.04 7.69 7.16 2roqA12 PHE 123 H 0.08 0.21 -0.31 -0.55 8.34 7.77 2roqA12 PHE 123 HA 0.02 0.11 0.39 -0.75 4.62 4.39 2roqA12 PHE 123 HB2 0.08 0.08 -0.01 -0.04 3.15 3.26 2roqA12 PHE 123 HB3 0.04 0.03 -0.01 -0.04 3.06 3.08 2roqA12 PHE 123 HD2 0.08 0.08 0.02 -0.04 7.28 7.42 2roqA12 PHE 123 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 2roqA12 PHE 123 HZ 0.03 0.17 -0.11 -0.04 7.32 7.36 2roqA12 SER 124 H 0.18 0.11 -0.72 -0.55 8.46 7.49 2roqA12 SER 124 HA 0.12 0.07 0.24 -0.75 4.49 4.16 2roqA12 SER 124 HB2 0.19 0.02 -0.15 -0.04 3.95 3.98 2roqA12 SER 124 HB3 0.12 0.05 -0.11 -0.04 3.93 3.94 2roqA12 VAL 125 H 0.06 0.26 -0.64 -0.55 8.24 7.38 2roqA12 VAL 125 HA -0.05 0.11 0.31 -0.75 4.13 3.74 2roqA12 VAL 125 HB 0.06 0.04 0.05 -0.04 2.12 2.23 2roqA12 VAL 125 HG13 0.05 0.02 -0.02 -0.04 0.97 0.98 2roqA12 VAL 125 HG23 0.32 -0.01 -0.09 -0.04 0.95 1.13 2roqA12 LEU 126 H -0.15 0.36 -0.20 -0.55 8.37 7.83 2roqA12 LEU 126 HA -0.29 0.13 0.56 -0.75 4.35 4.00 2roqA12 LEU 126 HB2 -2.11 0.01 0.02 -0.04 1.64 -0.48 2roqA12 LEU 126 HB3 -0.63 0.04 0.09 -0.04 1.64 1.10 2roqA12 LEU 126 HG -0.03 -0.04 -0.25 -0.04 1.64 1.28 2roqA12 LEU 126 HD13 0.11 0.00 -0.08 -0.04 0.93 0.91 2roqA12 LEU 126 HD23 0.05 0.03 -0.23 -0.04 0.89 0.69 2roqA12 SER 127 H -0.01 0.25 -0.23 -0.55 8.46 7.93 2roqA12 SER 127 HA 0.12 0.04 0.30 -0.75 4.49 4.19 2roqA12 SER 127 HB2 0.10 -0.06 -0.04 -0.04 3.95 3.92 2roqA12 SER 127 HB3 0.06 0.11 0.04 -0.04 3.93 4.10 2roqA12 ARG 128 H -0.05 0.26 -0.51 -0.55 8.46 7.60 2roqA12 ARG 128 HA -0.05 0.16 0.72 -0.75 4.34 4.42 2roqA12 ARG 128 HB2 -0.07 -0.01 -0.02 -0.04 1.90 1.75 2roqA12 ARG 128 HB3 -0.20 0.05 0.01 -0.04 1.80 1.62 2roqA12 ARG 128 HG2 -0.15 0.03 -0.15 -0.04 1.67 1.36 2roqA12 ARG 128 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 2roqA12 ARG 128 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 2roqA12 ARG 128 HD3 -0.13 0.01 -0.05 -0.04 3.22 3.02 2roqA12 TYR 129 H -0.03 0.13 -0.17 -0.55 8.29 7.67 2roqA12 TYR 129 HA -0.02 0.05 0.43 -0.75 4.56 4.27 2roqA12 TYR 129 HB2 -0.08 0.01 0.22 -0.04 3.06 3.17 2roqA12 TYR 129 HB3 0.02 0.14 -0.15 -0.04 2.98 2.95 2roqA12 TYR 129 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 2roqA12 TYR 129 HE2 0.03 -0.10 0.02 -0.04 6.85 6.76 2roqA12 LEU 130 H 0.02 0.48 -0.22 -0.55 8.37 8.10 2roqA12 LEU 130 HA -0.05 0.04 0.35 -0.75 4.35 3.94 2roqA12 LEU 130 HB2 -0.10 0.12 0.09 -0.04 1.64 1.71 2roqA12 LEU 130 HB3 -0.38 -0.13 0.09 -0.04 1.64 1.18 2roqA12 LEU 130 HG 0.20 -0.03 -0.08 -0.04 1.64 1.69 2roqA12 LEU 130 HD13 -0.29 -0.02 -0.04 -0.04 0.93 0.54 2roqA12 LEU 130 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 2roqA12 ASP 131 H -0.20 -0.05 -0.08 -0.55 8.40 7.51 2roqA12 ASP 131 HA -0.09 0.12 0.27 -0.75 4.63 4.18 2roqA12 ASP 131 HB2 -0.19 -0.02 -0.46 -0.04 2.71 2.00 2roqA12 ASP 131 HB3 -0.17 -0.06 -0.04 -0.04 2.70 2.39 2roqA12 PRO 132 HA -0.14 0.14 0.40 -0.51 4.44 4.33 2roqA12 PRO 132 HB2 -0.24 -0.01 0.03 -0.04 2.28 2.03 2roqA12 PRO 132 HB3 -0.24 0.06 0.09 -0.04 2.02 1.89 2roqA12 PRO 132 HG2 -1.18 -0.07 0.02 -0.04 2.03 0.77 2roqA12 PRO 132 HG3 -0.75 0.09 0.02 -0.04 2.03 1.35 2roqA12 PRO 132 HD2 -0.50 0.01 0.06 -0.04 3.68 3.21 2roqA12 PRO 132 HD3 -0.35 0.18 0.03 -0.04 3.65 3.47 2roqA12 GLN 133 H -0.23 -0.09 -0.46 -0.55 8.47 7.15 2roqA12 GLN 133 HA 0.03 0.16 0.33 -0.75 4.36 4.13 2roqA12 GLN 133 HB2 0.01 0.06 -0.02 -0.04 2.15 2.15 2roqA12 GLN 133 HB3 0.03 -0.06 0.14 -0.04 2.02 2.10 2roqA12 GLN 133 HG2 -0.04 0.16 0.01 -0.04 2.40 2.49 2roqA12 GLN 133 HG3 -0.05 0.17 -0.29 -0.04 2.39 2.18 2roqA12 GLN 133 HE21 -0.04 0.09 0.02 -0.04 6.97 7.00 2roqA12 GLN 133 HE22 -0.03 -0.08 -0.02 -0.04 7.69 7.53 2roqA12 TRP 134 H -0.16 -0.10 -0.48 -0.55 7.97 6.68 2roqA12 TRP 134 HA -0.02 -0.05 0.32 -0.75 4.62 4.11 2roqA12 TRP 134 HB2 -0.05 0.27 0.17 -0.04 3.23 3.59 2roqA12 TRP 134 HB3 -0.06 -0.03 0.07 -0.04 3.23 3.17 2roqA12 TRP 134 HD1 -0.04 -0.07 -0.25 -0.04 7.22 6.82 2roqA12 TRP 134 HE1 -0.05 -0.04 -0.13 -0.04 10.20 9.93 2roqA12 TRP 134 HE3 -0.22 0.01 -0.03 -0.04 7.59 7.30 2roqA12 TRP 134 HZ2 -0.05 -0.03 -0.08 -0.04 7.44 7.25 2roqA12 TRP 134 HZ3 -0.52 0.04 -0.06 -0.04 7.13 6.55 2roqA12 TRP 134 HH2 -0.28 0.00 -0.05 -0.04 7.19 6.82 2roqA12 SER 135 H 0.15 0.05 0.16 -0.55 8.46 8.28 2roqA12 SER 135 HA 0.06 0.06 0.38 -0.75 4.49 4.23 2roqA12 SER 135 HB2 0.03 -0.25 0.12 -0.04 3.95 3.80 2roqA12 SER 135 HB3 -0.01 0.11 -0.38 -0.04 3.93 3.60 2roqA12 ILE 136 H 0.00 0.42 0.38 -0.55 8.25 8.50 2roqA12 ILE 136 HA -0.20 0.04 0.84 -0.75 4.18 4.11 2roqA12 ILE 136 HB 0.01 -0.12 -0.11 -0.04 1.89 1.63 2roqA12 ILE 136 HG12 -0.06 0.25 -0.76 -0.04 1.49 0.89 2roqA12 ILE 136 HG13 0.08 0.01 -0.25 -0.04 1.21 1.01 2roqA12 ILE 136 HG23 -0.18 0.04 0.05 -0.04 0.93 0.81 2roqA12 ILE 136 HD13 0.14 -0.03 -0.18 -0.04 0.88 0.77 2roqA12 ILE 137 H -0.08 0.83 0.35 -0.55 8.25 8.80 2roqA12 ILE 137 HA 0.08 0.01 0.90 -0.75 4.18 4.41 2roqA12 ILE 137 HB 0.21 0.03 -0.07 -0.04 1.89 2.01 2roqA12 ILE 137 HG12 0.07 -0.06 -0.02 -0.04 1.49 1.44 2roqA12 ILE 137 HG13 0.00 -0.10 -0.72 -0.04 1.21 0.35 2roqA12 ILE 137 HG23 0.18 0.02 -0.20 -0.04 0.93 0.89 2roqA12 ILE 137 HD13 0.13 0.02 -0.17 -0.04 0.88 0.82 2roqA12 GLY 138 H 0.18 0.25 0.23 -0.55 8.43 8.55 2roqA12 GLY 138 HA2 0.03 0.44 1.09 -0.51 4.01 5.06 2roqA12 GLY 138 HA3 0.33 -0.02 0.32 -0.51 4.01 4.13 2roqA12 ILE 139 H -0.19 0.52 0.11 -0.55 8.25 8.14 2roqA12 ILE 139 HA 0.04 0.14 0.74 -0.75 4.18 4.34 2roqA12 ILE 139 HB -0.31 0.03 0.04 -0.04 1.89 1.61 2roqA12 ILE 139 HG12 0.00 0.12 0.14 -0.04 1.49 1.71 2roqA12 ILE 139 HG13 -0.02 -0.06 -0.11 -0.04 1.21 0.99 2roqA12 ILE 139 HG23 -0.42 0.02 0.17 -0.04 0.93 0.65 2roqA12 ILE 139 HD13 0.05 0.03 -0.18 -0.04 0.88 0.74 2roqA12 GLN 140 H 0.18 0.46 0.26 -0.55 8.47 8.83 2roqA12 GLN 140 HA 0.02 0.10 0.62 -0.75 4.36 4.34 2roqA12 GLN 140 HB2 -0.16 0.07 -0.37 -0.04 2.15 1.65 2roqA12 GLN 140 HB3 -0.51 -0.16 -0.11 -0.04 2.02 1.20 2roqA12 GLN 140 HG2 -0.25 -0.13 -0.34 -0.04 2.40 1.64 2roqA12 GLN 140 HG3 -0.13 0.04 0.09 -0.04 2.39 2.35 2roqA12 GLN 140 HE21 0.03 0.33 0.22 -0.04 6.97 7.51 2roqA12 GLN 140 HE22 0.03 -0.06 0.10 -0.04 7.69 7.73 2roqA12 SER 141 H 0.06 0.27 0.21 -0.55 8.46 8.46 2roqA12 SER 141 HA 0.31 0.07 0.54 -0.75 4.49 4.65 2roqA12 SER 141 HB2 0.11 0.07 0.01 -0.04 3.95 4.09 2roqA12 SER 141 HB3 0.16 0.19 0.15 -0.04 3.93 4.39 2roqA12 PRO 142 HA 0.20 0.02 0.45 -0.51 4.44 4.60 2roqA12 PRO 142 HB2 0.07 0.03 -0.02 -0.04 2.28 2.31 2roqA12 PRO 142 HB3 0.07 -0.02 0.06 -0.04 2.02 2.09 2roqA12 PRO 142 HG2 0.05 0.06 0.13 -0.04 2.03 2.23 2roqA12 PRO 142 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2roqA12 PRO 142 HD2 0.12 0.17 0.23 -0.04 3.68 4.16 2roqA12 PRO 142 HD3 0.19 0.09 0.16 -0.04 3.65 4.05 2roqA12 ARG 143 H 0.10 0.17 0.10 -0.55 8.46 8.28 2roqA12 ARG 143 HA 0.04 0.14 0.74 -0.75 4.34 4.52 2roqA12 ARG 143 HB2 0.05 0.11 -0.20 -0.04 1.90 1.81 2roqA12 ARG 143 HB3 0.03 0.03 0.14 -0.04 1.80 1.97 2roqA12 ARG 143 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 2roqA12 ARG 143 HG3 0.02 -0.31 0.05 -0.04 1.67 1.39 2roqA12 ARG 143 HD2 0.03 0.01 0.14 -0.04 3.22 3.35 2roqA12 ARG 143 HD3 0.04 0.18 -0.11 -0.04 3.22 3.29 2roqA12 PRO 144 HA 0.04 0.10 0.42 -0.51 4.44 4.50 2roqA12 PRO 144 HB2 0.02 0.09 -0.07 -0.04 2.28 2.29 2roqA12 PRO 144 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2roqA12 PRO 144 HG2 0.02 0.02 0.02 -0.04 2.03 2.04 2roqA12 PRO 144 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 2roqA12 PRO 144 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 2roqA12 PRO 144 HD3 0.04 0.12 -0.06 -0.04 3.65 3.71 2roqA12 ASN 145 H 0.02 -0.00 -0.12 -0.55 8.53 7.88 2roqA12 ASN 145 HA 0.01 0.14 0.26 -0.75 4.76 4.42 2roqA12 ASN 145 HB2 0.01 0.09 -0.43 -0.04 2.88 2.52 2roqA12 ASN 145 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 2roqA12 ASN 145 HD21 0.01 0.24 0.20 -0.04 7.03 7.44 2roqA12 ASN 145 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 2roqA12 GLY 146 H 0.01 0.03 -0.01 -0.55 8.43 7.91 2roqA12 GLY 146 HA2 0.01 0.18 0.44 -0.51 4.01 4.13 2roqA12 GLY 146 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 2roqA12 PRO 147 HA -0.00 0.19 0.48 -0.51 4.44 4.60 2roqA12 PRO 147 HB2 -0.00 0.06 0.00 -0.04 2.28 2.29 2roqA12 PRO 147 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 2roqA12 PRO 147 HG2 0.00 -0.03 0.13 -0.04 2.03 2.09 2roqA12 PRO 147 HG3 0.00 0.12 0.10 -0.04 2.03 2.22 2roqA12 PRO 147 HD2 0.00 0.07 0.24 -0.04 3.68 3.96 2roqA12 PRO 147 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 2roqA12 MET 148 H -0.00 0.20 -0.04 -0.55 8.47 8.08 2roqA12 MET 148 HA -0.01 0.11 0.48 -0.75 4.52 4.34 2roqA12 MET 148 HB2 -0.00 0.02 -0.03 -0.04 2.15 2.09 2roqA12 MET 148 HB3 -0.01 0.08 0.03 -0.04 2.03 2.09 2roqA12 MET 148 HG2 -0.00 -0.06 0.01 -0.04 2.63 2.53 2roqA12 MET 148 HG3 -0.00 0.06 0.02 -0.04 2.56 2.59 2roqA12 MET 148 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.06 2roqA12 GLN 149 H -0.00 0.15 -0.95 -0.55 8.47 7.12 2roqA12 GLN 149 HA -0.01 0.09 0.47 -0.75 4.36 4.15 2roqA12 GLN 149 HB2 0.01 -0.11 -0.06 -0.04 2.15 1.94 2roqA12 GLN 149 HB3 0.00 0.27 -0.12 -0.04 2.02 2.14 2roqA12 GLN 149 HG2 -0.00 0.10 -0.10 -0.04 2.40 2.36 2roqA12 GLN 149 HG3 0.00 -0.04 0.07 -0.04 2.39 2.39 2roqA12 GLN 149 HE21 0.03 0.54 0.16 -0.04 6.97 7.65 2roqA12 GLN 149 HE22 0.02 -0.12 0.04 -0.04 7.69 7.59 2roqA12 THR 150 H -0.01 0.23 -0.42 -0.55 8.28 7.53 2roqA12 THR 150 HA -0.01 0.15 0.48 -0.75 4.39 4.26 2roqA12 THR 150 HB -0.01 0.03 0.02 -0.04 4.32 4.33 2roqA12 THR 150 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23 2roqA12 ALA 151 H -0.01 0.07 0.05 -0.55 8.40 7.96 2roqA12 ALA 151 HA -0.01 0.26 0.78 -0.75 4.34 4.61 2roqA12 ALA 151 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 2roqA12 ALA 152 H -0.02 0.04 -0.06 -0.55 8.40 7.81 2roqA12 ALA 152 HA -0.03 0.18 0.79 -0.75 4.34 4.53 2roqA12 ALA 152 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 2roqA12 ASN 153 H -0.03 0.07 -0.42 -0.55 8.53 7.61 2roqA12 ASN 153 HA -0.06 0.08 0.34 -0.75 4.76 4.36 2roqA12 ASN 153 HB2 -0.04 0.01 0.01 -0.04 2.88 2.82 2roqA12 ASN 153 HB3 -0.09 0.02 -0.02 -0.04 2.79 2.65 2roqA12 ASN 153 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 2roqA12 ASN 153 HD22 -0.01 0.01 0.04 -0.04 7.74 7.75 2roqA12 LEU 154 H -0.08 0.19 -0.07 -0.55 8.37 7.86 2roqA12 LEU 154 HA -0.24 0.04 0.32 -0.75 4.35 3.72 2roqA12 LEU 154 HB2 -0.06 0.05 0.01 -0.04 1.64 1.59 2roqA12 LEU 154 HB3 -0.05 0.04 -0.00 -0.04 1.64 1.59 2roqA12 LEU 154 HG -0.04 0.00 0.05 -0.04 1.64 1.61 2roqA12 LEU 154 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2roqA12 LEU 154 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2roqA12 ASP 155 H -0.06 0.09 -0.42 -0.55 8.40 7.46 2roqA12 ASP 155 HA -0.05 0.06 0.33 -0.75 4.63 4.22 2roqA12 ASP 155 HB2 -0.04 0.02 0.10 -0.04 2.71 2.74 2roqA12 ASP 155 HB3 -0.03 0.06 0.04 -0.04 2.70 2.72 2roqA12 GLU 156 H -0.05 0.76 -0.16 -0.55 8.60 8.60 2roqA12 GLU 156 HA -0.02 -0.01 0.44 -0.75 4.29 3.94 2roqA12 GLU 156 HB2 -0.05 0.29 0.29 -0.04 2.09 2.57 2roqA12 GLU 156 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.85 2roqA12 GLU 156 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 2roqA12 GLU 156 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.17 2roqA12 VAL 157 H -0.10 0.52 0.07 -0.55 8.24 8.18 2roqA12 VAL 157 HA -0.02 -0.05 0.32 -0.75 4.13 3.62 2roqA12 VAL 157 HB -0.06 -0.09 0.09 -0.04 2.12 2.02 2roqA12 VAL 157 HG13 -0.18 0.02 0.04 -0.04 0.97 0.81 2roqA12 VAL 157 HG23 -0.37 0.07 0.04 -0.04 0.95 0.64 2roqA12 CYS 158 H -0.05 0.54 -0.60 -0.55 8.50 7.85 2roqA12 CYS 158 HA 0.04 -0.05 0.41 -0.75 4.58 4.22 2roqA12 CYS 158 HB2 -0.03 0.02 0.04 -0.04 2.97 2.96 2roqA12 CYS 158 HB3 -0.03 0.17 0.19 -0.04 2.97 3.25 2roqA12 GLU 159 H -0.02 0.64 0.12 -0.55 8.60 8.79 2roqA12 GLU 159 HA -0.03 0.04 0.45 -0.75 4.29 3.99 2roqA12 GLU 159 HB2 -0.01 -0.00 0.18 -0.04 2.09 2.21 2roqA12 GLU 159 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 2roqA12 GLU 159 HG2 -0.03 0.22 0.19 -0.04 2.34 2.69 2roqA12 GLU 159 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.25 2roqA12 ALA 160 H 0.00 0.75 0.00 -0.55 8.40 8.61 2roqA12 ALA 160 HA 0.02 0.00 0.31 -0.75 4.34 3.91 2roqA12 ALA 160 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 2roqA12 HIS 161 H 0.11 0.51 -0.14 -0.55 8.41 8.35 2roqA12 HIS 161 HA -0.02 -0.05 0.29 -0.75 4.63 4.10 2roqA12 HIS 161 HB2 0.02 0.16 0.20 -0.04 3.26 3.60 2roqA12 HIS 161 HB3 -0.05 0.05 0.08 -0.04 3.20 3.24 2roqA12 HIS 161 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.83 2roqA12 HIS 161 HE1 0.15 0.01 -0.84 -0.04 7.75 7.02 2roqA12 LEU 162 H -0.02 0.53 -0.18 -0.55 8.37 8.16 2roqA12 LEU 162 HA -0.31 -0.03 0.35 -0.75 4.35 3.61 2roqA12 LEU 162 HB2 -0.08 0.28 0.25 -0.04 1.64 2.05 2roqA12 LEU 162 HB3 -0.11 -0.00 -0.02 -0.04 1.64 1.46 2roqA12 LEU 162 HG -0.11 -0.00 -0.00 -0.04 1.64 1.48 2roqA12 LEU 162 HD13 -0.21 -0.01 -0.01 -0.04 0.93 0.65 2roqA12 LEU 162 HD23 -0.16 0.02 0.03 -0.04 0.89 0.74 2roqA12 ALA 163 H -0.06 0.78 -0.12 -0.55 8.40 8.45 2roqA12 ALA 163 HA -0.07 0.00 0.34 -0.75 4.34 3.86 2roqA12 ALA 163 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2roqA12 THR 164 H -0.04 0.53 -0.20 -0.55 8.28 8.02 2roqA12 THR 164 HA -0.02 0.02 0.44 -0.75 4.39 4.08 2roqA12 THR 164 HB 0.06 0.05 -0.06 -0.04 4.32 4.33 2roqA12 THR 164 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 2roqA12 LEU 165 H -0.29 0.57 -0.20 -0.55 8.37 7.90 2roqA12 LEU 165 HA -0.92 -0.03 0.38 -0.75 4.35 3.03 2roqA12 LEU 165 HB2 -0.58 0.12 0.23 -0.04 1.64 1.38 2roqA12 LEU 165 HB3 -0.81 0.04 -0.05 -0.04 1.64 0.78 2roqA12 LEU 165 HG -2.77 -0.03 -0.02 -0.04 1.64 -1.22 2roqA12 LEU 165 HD13 -1.14 -0.07 -0.20 -0.04 0.93 -0.52 2roqA12 LEU 165 HD23 -0.73 -0.02 -0.09 -0.04 0.89 0.00 2roqA12 LEU 166 H -0.28 0.59 -0.03 -0.55 8.37 8.11 2roqA12 LEU 166 HA -0.19 0.16 0.10 -0.75 4.35 3.67 2roqA12 LEU 166 HB2 -0.12 0.04 -0.00 -0.04 1.64 1.52 2roqA12 LEU 166 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 2roqA12 LEU 166 HG -0.11 -0.01 -0.01 -0.04 1.64 1.47 2roqA12 LEU 166 HD13 -0.24 0.00 -0.08 -0.04 0.93 0.58 2roqA12 LEU 166 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.57 2roqA12 GLU 167 H -0.12 0.13 -0.77 -0.55 8.60 7.30 2roqA12 GLU 167 HA -0.04 0.03 0.43 -0.75 4.29 3.95 2roqA12 GLU 167 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 2roqA12 GLU 167 HB3 -0.03 0.02 0.19 -0.04 1.99 2.12 2roqA12 GLU 167 HG2 -0.01 -0.11 -0.05 -0.04 2.34 2.13 2roqA12 GLU 167 HG3 -0.01 0.01 -0.28 -0.04 2.34 2.02 2roqA12 GLN 168 H -0.02 0.38 -0.19 -0.55 8.47 8.10 2roqA12 GLN 168 HA 0.00 0.12 0.80 -0.75 4.36 4.54 2roqA12 GLN 168 HB2 0.09 0.10 0.10 -0.04 2.15 2.40 2roqA12 GLN 168 HB3 0.11 -0.00 -0.05 -0.04 2.02 2.03 2roqA12 GLN 168 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.31 2roqA12 GLN 168 HG3 0.06 -0.08 -0.03 -0.04 2.39 2.30 2roqA12 GLN 168 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 2roqA12 GLN 168 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2roqA12 GLN 169 H 0.02 0.50 0.03 -0.55 8.47 8.47 2roqA12 GLN 169 HA -0.01 0.19 0.89 -0.75 4.36 4.68 2roqA12 GLN 169 HB2 0.35 0.02 0.15 -0.04 2.15 2.62 2roqA12 GLN 169 HB3 0.37 -0.03 -0.04 -0.04 2.02 2.29 2roqA12 GLN 169 HG2 0.10 0.13 -0.30 -0.04 2.40 2.28 2roqA12 GLN 169 HG3 0.22 -0.08 -0.06 -0.04 2.39 2.43 2roqA12 GLN 169 HE21 0.05 0.05 -0.03 -0.04 6.97 7.00 2roqA12 GLN 169 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.66 2roqA12 PRO 170 HA -0.06 -0.02 0.46 -0.51 4.44 4.30 2roqA12 PRO 170 HB2 0.05 -0.06 -0.00 -0.04 2.28 2.22 2roqA12 PRO 170 HB3 -0.04 0.25 0.14 -0.04 2.02 2.32 2roqA12 PRO 170 HG2 -0.64 -0.04 -0.01 -0.04 2.03 1.30 2roqA12 PRO 170 HG3 -0.10 0.03 -0.02 -0.04 2.03 1.90 2roqA12 PRO 170 HD2 -0.26 0.14 0.02 -0.04 3.68 3.55 2roqA12 PRO 170 HD3 -0.10 0.17 -0.67 -0.04 3.65 3.01 2roqA12 HIS 171 H -0.26 0.18 -0.37 -0.55 8.41 7.41 2roqA12 HIS 171 HA 0.15 0.07 0.58 -0.75 4.63 4.68 2roqA12 HIS 171 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 2roqA12 HIS 171 HB3 0.05 0.12 -0.08 -0.04 3.20 3.24 2roqA12 HIS 171 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.92 2roqA12 HIS 171 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.70 2roqA12 GLY 172 H -0.13 0.15 0.13 -0.55 8.43 8.04 2roqA12 GLY 172 HA2 -0.09 0.01 0.30 -0.51 4.01 3.72 2roqA12 GLY 172 HA3 -0.07 0.21 0.81 -0.51 4.01 4.45 2roqA12 PRO 173 HA -0.35 0.06 0.51 -0.51 4.44 4.15 2roqA12 PRO 173 HB2 -0.16 0.02 0.07 -0.04 2.28 2.16 2roqA12 PRO 173 HB3 -0.06 0.08 0.13 -0.04 2.02 2.14 2roqA12 PRO 173 HG2 -0.02 -0.00 0.17 -0.04 2.03 2.13 2roqA12 PRO 173 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2roqA12 PRO 173 HD2 -0.06 0.12 0.23 -0.04 3.68 3.93 2roqA12 PRO 173 HD3 -0.06 0.12 0.19 -0.04 3.65 3.85 2roqA12 TYR 174 H -0.49 0.09 0.38 -0.55 8.29 7.72 2roqA12 TYR 174 HA -0.33 0.23 0.75 -0.75 4.56 4.46 2roqA12 TYR 174 HB2 -0.08 -0.14 0.06 -0.04 3.06 2.86 2roqA12 TYR 174 HB3 0.15 -0.02 0.08 -0.04 2.98 3.15 2roqA12 TYR 174 HD2 0.01 -0.09 -0.16 -0.04 7.15 6.87 2roqA12 TYR 174 HE2 -0.04 -0.08 -0.24 -0.04 6.85 6.46 2roqA12 TYR 175 H 0.02 0.21 0.18 -0.55 8.29 8.15 2roqA12 TYR 175 HA 0.02 0.35 1.08 -0.75 4.56 5.26 2roqA12 TYR 175 HB2 -0.27 -0.11 0.17 -0.04 3.06 2.82 2roqA12 TYR 175 HB3 0.21 0.02 0.04 -0.04 2.98 3.21 2roqA12 TYR 175 HD2 0.03 0.02 -0.16 -0.04 7.15 7.00 2roqA12 TYR 175 HE2 0.07 -0.03 -0.10 -0.04 6.85 6.75 2roqA12 LEU 176 H -0.27 0.65 0.43 -0.55 8.37 8.63 2roqA12 LEU 176 HA 0.04 0.48 1.02 -0.75 4.35 5.14 2roqA12 LEU 176 HB2 -0.13 -0.01 0.14 -0.04 1.64 1.60 2roqA12 LEU 176 HB3 -0.13 -0.03 0.01 -0.04 1.64 1.45 2roqA12 LEU 176 HG 0.07 0.18 0.16 -0.04 1.64 2.01 2roqA12 LEU 176 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 2roqA12 LEU 176 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 2roqA12 LEU 177 H 0.06 0.28 0.33 -0.55 8.37 8.49 2roqA12 LEU 177 HA 0.04 0.08 0.86 -0.75 4.35 4.57 2roqA12 LEU 177 HB2 0.13 0.09 -0.27 -0.04 1.64 1.54 2roqA12 LEU 177 HB3 0.15 -0.08 0.03 -0.04 1.64 1.70 2roqA12 LEU 177 HG 0.24 -0.02 -0.21 -0.04 1.64 1.62 2roqA12 LEU 177 HD13 0.34 0.01 -0.00 -0.04 0.93 1.23 2roqA12 LEU 177 HD23 0.37 0.00 -0.11 -0.04 0.89 1.11 2roqA12 GLY 178 H 0.07 0.16 -0.10 -0.55 8.43 8.01 2roqA12 GLY 178 HA2 -0.49 0.16 1.03 -0.51 4.01 4.20 2roqA12 GLY 178 HA3 -0.16 0.01 0.32 -0.51 4.01 3.66 2roqA12 TYR 179 H -0.12 0.19 0.14 -0.55 8.29 7.94 2roqA12 TYR 179 HA 0.06 0.15 0.76 -0.75 4.56 4.78 2roqA12 TYR 179 HB2 0.14 0.14 -0.11 -0.04 3.06 3.19 2roqA12 TYR 179 HB3 0.40 0.05 -0.02 -0.04 2.98 3.37 2roqA12 TYR 179 HD2 0.08 0.03 0.03 -0.04 7.15 7.25 2roqA12 TYR 179 HE2 0.00 -0.11 0.09 -0.04 6.85 6.79 2roqA12 SER 180 H 0.10 0.28 0.13 -0.55 8.46 8.43 2roqA12 SER 180 HA 0.07 0.01 0.42 -0.75 4.49 4.24 2roqA12 SER 180 HB2 -1.07 0.08 -0.36 -0.04 3.95 2.56 2roqA12 SER 180 HB3 -0.14 0.01 0.22 -0.04 3.93 3.97 2roqA12 LEU 181 H 0.01 0.58 0.41 -0.55 8.37 8.83 2roqA12 LEU 181 HA -0.07 0.12 0.70 -0.75 4.35 4.35 2roqA12 LEU 181 HB2 0.12 0.09 0.15 -0.04 1.64 1.96 2roqA12 LEU 181 HB3 0.31 0.03 0.03 -0.04 1.64 1.97 2roqA12 LEU 181 HG -0.04 -0.04 0.11 -0.04 1.64 1.63 2roqA12 LEU 181 HD13 0.11 0.01 -0.04 -0.04 0.93 0.98 2roqA12 LEU 181 HD23 0.17 0.03 0.06 -0.04 0.89 1.10 2roqA12 GLY 182 H -0.09 0.17 -0.61 -0.55 8.43 7.35 2roqA12 GLY 182 HA2 -1.18 0.11 0.38 -0.51 4.01 2.80 2roqA12 GLY 182 HA3 -0.58 -0.13 0.31 -0.51 4.01 3.10 2roqA12 GLY 183 H -0.12 0.14 -0.75 -0.55 8.43 7.16 2roqA12 GLY 183 HA2 -0.05 0.08 0.19 -0.51 4.01 3.73 2roqA12 GLY 183 HA3 -0.08 0.05 0.16 -0.51 4.01 3.64 2roqA12 THR 184 H -0.10 0.13 -0.07 -0.55 8.28 7.68 2roqA12 THR 184 HA -0.05 0.11 0.34 -0.75 4.39 4.04 2roqA12 THR 184 HB -0.06 0.06 -0.20 -0.04 4.32 4.08 2roqA12 THR 184 HG23 -0.09 0.01 -0.07 -0.04 1.22 1.03 2roqA12 LEU 185 H -0.05 0.39 -0.21 -0.55 8.37 7.96 2roqA12 LEU 185 HA 0.03 0.07 0.36 -0.75 4.35 4.06 2roqA12 LEU 185 HB2 0.02 0.14 0.01 -0.04 1.64 1.77 2roqA12 LEU 185 HB3 0.10 0.02 -0.00 -0.04 1.64 1.72 2roqA12 LEU 185 HG 0.87 0.04 -0.05 -0.04 1.64 2.46 2roqA12 LEU 185 HD13 0.17 0.00 -0.03 -0.04 0.93 1.03 2roqA12 LEU 185 HD23 0.18 -0.02 -0.02 -0.04 0.89 0.99 2roqA12 ALA 186 H -0.23 0.32 0.05 -0.55 8.40 8.00 2roqA12 ALA 186 HA -0.09 -0.03 0.34 -0.75 4.34 3.81 2roqA12 ALA 186 HB3 -0.14 0.01 0.02 -0.04 1.41 1.26 2roqA12 GLN 187 H -0.04 0.29 -0.70 -0.55 8.47 7.47 2roqA12 GLN 187 HA 0.09 -0.03 0.35 -0.75 4.36 4.01 2roqA12 GLN 187 HB2 -0.02 0.08 0.16 -0.04 2.15 2.34 2roqA12 GLN 187 HB3 0.01 -0.11 -0.19 -0.04 2.02 1.70 2roqA12 GLN 187 HG2 0.11 -0.12 -0.13 -0.04 2.40 2.22 2roqA12 GLN 187 HG3 0.05 0.08 -0.01 -0.04 2.39 2.48 2roqA12 GLN 187 HE21 -0.01 -0.03 -0.22 -0.04 6.97 6.66 2roqA12 GLN 187 HE22 -0.03 0.09 -0.27 -0.04 7.69 7.43 2roqA12 GLY 188 H -0.04 0.57 0.02 -0.55 8.43 8.43 2roqA12 GLY 188 HA2 -0.04 -0.01 0.48 -0.51 4.01 3.93 2roqA12 GLY 188 HA3 -0.06 0.07 0.39 -0.51 4.01 3.89 2roqA12 ILE 189 H -0.06 0.49 -0.18 -0.55 8.25 7.94 2roqA12 ILE 189 HA -0.09 0.05 0.40 -0.75 4.18 3.79 2roqA12 ILE 189 HB -0.09 0.02 0.11 -0.04 1.89 1.89 2roqA12 ILE 189 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 2roqA12 ILE 189 HG13 -0.01 0.21 -0.00 -0.04 1.21 1.36 2roqA12 ILE 189 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.65 2roqA12 ILE 189 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 2roqA12 ALA 190 H -0.19 0.78 -0.02 -0.55 8.40 8.43 2roqA12 ALA 190 HA -0.32 -0.04 0.37 -0.75 4.34 3.58 2roqA12 ALA 190 HB3 -0.90 0.02 0.08 -0.04 1.41 0.57 2roqA12 ALA 191 H -0.11 0.64 -0.12 -0.55 8.40 8.27 2roqA12 ALA 191 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 2roqA12 ALA 191 HB3 0.01 0.09 0.04 -0.04 1.41 1.51 2roqA12 ARG 192 H -0.08 0.34 -0.60 -0.55 8.46 7.57 2roqA12 ARG 192 HA -0.04 0.02 0.44 -0.75 4.34 4.01 2roqA12 ARG 192 HB2 -0.08 0.19 0.25 -0.04 1.90 2.22 2roqA12 ARG 192 HB3 -0.09 -0.02 0.03 -0.04 1.80 1.68 2roqA12 ARG 192 HG2 -0.06 -0.06 -0.00 -0.04 1.67 1.50 2roqA12 ARG 192 HG3 -0.05 -0.03 0.06 -0.04 1.67 1.61 2roqA12 ARG 192 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.12 2roqA12 ARG 192 HD3 -0.05 0.11 -0.00 -0.04 3.22 3.23 2roqA12 LEU 193 H -0.10 0.49 -0.09 -0.55 8.37 8.12 2roqA12 LEU 193 HA -0.06 0.08 0.52 -0.75 4.35 4.14 2roqA12 LEU 193 HB2 -0.08 0.08 0.17 -0.04 1.64 1.77 2roqA12 LEU 193 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.47 2roqA12 LEU 193 HG -0.17 0.02 -0.02 -0.04 1.64 1.44 2roqA12 LEU 193 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2roqA12 LEU 193 HD23 -0.27 -0.00 -0.08 -0.04 0.89 0.50 2roqA12 ARG 194 H -0.04 0.52 0.07 -0.55 8.46 8.45 2roqA12 ARG 194 HA 0.02 0.24 0.42 -0.75 4.34 4.28 2roqA12 ARG 194 HB2 0.05 -0.00 0.10 -0.04 1.90 2.01 2roqA12 ARG 194 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 2roqA12 ARG 194 HG2 0.00 0.08 0.11 -0.04 1.67 1.83 2roqA12 ARG 194 HG3 0.03 0.05 -0.24 -0.04 1.67 1.47 2roqA12 ARG 194 HD2 0.14 -0.09 -0.08 -0.04 3.22 3.14 2roqA12 ARG 194 HD3 0.08 0.04 0.01 -0.04 3.22 3.31 2roqA12 ALA 195 H -0.01 0.20 -0.75 -0.55 8.40 7.29 2roqA12 ALA 195 HA 0.01 0.10 0.71 -0.75 4.34 4.40 2roqA12 ALA 195 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2roqA12 ARG 196 H -0.02 0.24 -0.14 -0.55 8.46 7.99 2roqA12 ARG 196 HA -0.01 -0.01 0.49 -0.75 4.34 4.05 2roqA12 ARG 196 HB2 -0.03 0.04 0.38 -0.04 1.90 2.25 2roqA12 ARG 196 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.71 2roqA12 ARG 196 HG2 -0.03 0.00 0.11 -0.04 1.67 1.70 2roqA12 ARG 196 HG3 -0.06 -0.10 -0.00 -0.04 1.67 1.46 2roqA12 ARG 196 HD2 -0.03 -0.00 0.05 -0.04 3.22 3.19 2roqA12 ARG 196 HD3 -0.02 -0.00 0.09 -0.04 3.22 3.24 2roqA12 GLY 197 H 0.01 0.25 -0.38 -0.55 8.43 7.76 2roqA12 GLY 197 HA2 0.02 0.02 0.20 -0.51 4.01 3.74 2roqA12 GLY 197 HA3 0.01 0.15 0.89 -0.51 4.01 4.56 2roqA12 GLU 198 H 0.03 0.33 0.10 -0.55 8.60 8.52 2roqA12 GLU 198 HA 0.06 0.21 0.90 -0.75 4.29 4.70 2roqA12 GLU 198 HB2 0.16 -0.10 -0.12 -0.04 2.09 1.99 2roqA12 GLU 198 HB3 0.26 -0.02 0.07 -0.04 1.99 2.26 2roqA12 GLU 198 HG2 0.08 0.10 -0.33 -0.04 2.34 2.14 2roqA12 GLU 198 HG3 0.04 -0.03 -0.14 -0.04 2.34 2.16 2roqA12 GLN 199 H 0.00 0.20 0.11 -0.55 8.47 8.24 2roqA12 GLN 199 HA 0.02 0.14 0.94 -0.75 4.36 4.71 2roqA12 GLN 199 HB2 -0.01 0.08 -0.04 -0.04 2.15 2.14 2roqA12 GLN 199 HB3 0.00 0.05 -0.07 -0.04 2.02 1.96 2roqA12 GLN 199 HG2 -0.11 -0.04 0.15 -0.04 2.40 2.36 2roqA12 GLN 199 HG3 -0.06 0.03 -0.05 -0.04 2.39 2.26 2roqA12 GLN 199 HE21 -0.02 -0.08 0.08 -0.04 6.97 6.90 2roqA12 GLN 199 HE22 0.00 0.06 0.02 -0.04 7.69 7.72 2roqA12 VAL 200 H 0.04 0.14 0.10 -0.55 8.24 7.96 2roqA12 VAL 200 HA 0.02 0.05 0.65 -0.75 4.13 4.09 2roqA12 VAL 200 HB 0.02 -0.04 -0.08 -0.04 2.12 1.99 2roqA12 VAL 200 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.82 2roqA12 VAL 200 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 2roqA12 ALA 201 H -0.04 0.08 0.31 -0.55 8.40 8.20 2roqA12 ALA 201 HA 0.07 0.22 0.83 -0.75 4.34 4.70 2roqA12 ALA 201 HB3 -0.01 -0.04 0.08 -0.04 1.41 1.40 2roqA12 PHE 202 H 0.15 0.20 0.18 -0.55 8.34 8.31 2roqA12 PHE 202 HA 0.19 0.25 0.57 -0.75 4.62 4.88 2roqA12 PHE 202 HB2 0.24 0.12 0.02 -0.04 3.15 3.49 2roqA12 PHE 202 HB3 0.42 0.03 -0.08 -0.04 3.06 3.39 2roqA12 PHE 202 HD2 0.28 -0.02 -0.04 -0.04 7.28 7.46 2roqA12 PHE 202 HE2 0.18 -0.05 -0.07 -0.04 7.38 7.40 2roqA12 PHE 202 HZ 0.23 -0.04 -0.00 -0.04 7.32 7.46 2roqA12 LEU 203 H 0.18 0.30 0.21 -0.55 8.37 8.52 2roqA12 LEU 203 HA -0.36 0.09 1.02 -0.75 4.35 4.35 2roqA12 LEU 203 HB2 0.12 0.06 0.02 -0.04 1.64 1.80 2roqA12 LEU 203 HB3 0.11 0.02 0.02 -0.04 1.64 1.75 2roqA12 LEU 203 HG -0.18 -0.01 -0.04 -0.04 1.64 1.36 2roqA12 LEU 203 HD13 -0.59 0.00 -0.07 -0.04 0.93 0.23 2roqA12 LEU 203 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.53 2roqA12 GLY 204 H -0.86 0.74 0.09 -0.55 8.43 7.86 2roqA12 GLY 204 HA2 0.32 0.09 0.54 -0.51 4.01 4.44 2roqA12 GLY 204 HA3 0.18 0.02 0.39 -0.51 4.01 4.09 2roqA12 LEU 205 H 0.24 0.67 0.30 -0.55 8.37 9.04 2roqA12 LEU 205 HA 0.05 -0.04 0.76 -0.75 4.35 4.37 2roqA12 LEU 205 HB2 0.13 0.04 0.09 -0.04 1.64 1.85 2roqA12 LEU 205 HB3 0.07 -0.07 -0.13 -0.04 1.64 1.47 2roqA12 LEU 205 HG 0.12 0.09 -0.92 -0.04 1.64 0.89 2roqA12 LEU 205 HD13 0.29 0.01 -0.10 -0.04 0.93 1.10 2roqA12 LEU 205 HD23 0.13 -0.02 -0.19 -0.04 0.89 0.76 2roqA12 LEU 206 H 0.07 0.06 -0.10 -0.55 8.37 7.86 2roqA12 LEU 206 HA 0.22 0.12 0.93 -0.75 4.35 4.87 2roqA12 LEU 206 HB2 0.12 0.06 0.04 -0.04 1.64 1.82 2roqA12 LEU 206 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.63 2roqA12 LEU 206 HG -0.15 -0.01 -0.07 -0.04 1.64 1.36 2roqA12 LEU 206 HD13 0.14 0.08 -0.34 -0.04 0.93 0.77 2roqA12 LEU 206 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.60 2roqA12 ASP 207 H 0.17 0.40 0.04 -0.55 8.40 8.47 2roqA12 ASP 207 HA 0.15 -0.06 0.46 -0.75 4.63 4.42 2roqA12 ASP 207 HB2 0.05 -0.02 -0.44 -0.04 2.71 2.26 2roqA12 ASP 207 HB3 0.04 0.12 -0.00 -0.04 2.70 2.82 2roqA12 THR 208 H 0.09 0.26 0.09 -0.55 8.28 8.17 2roqA12 THR 208 HA 0.14 -0.05 0.71 -0.75 4.39 4.43 2roqA12 THR 208 HB 0.05 0.14 -0.05 -0.04 4.32 4.42 2roqA12 THR 208 HG23 0.12 -0.02 0.14 -0.04 1.22 1.43 2roqA12 TRP 209 H 0.26 0.06 0.10 -0.55 7.97 7.85 2roqA12 TRP 209 HA -0.03 0.06 0.35 -0.75 4.62 4.25 2roqA12 TRP 209 HB2 -0.08 -0.03 0.01 -0.04 3.23 3.08 2roqA12 TRP 209 HB3 -0.03 -0.03 0.15 -0.04 3.23 3.29 2roqA12 TRP 209 HD1 -0.08 -0.01 -0.09 -0.04 7.22 6.99 2roqA12 TRP 209 HE1 0.10 -0.01 -0.09 -0.04 10.20 10.16 2roqA12 TRP 209 HE3 -0.01 -0.05 0.06 -0.04 7.59 7.54 2roqA12 TRP 209 HZ2 0.18 -0.05 -0.01 -0.04 7.44 7.51 2roqA12 TRP 209 HZ3 0.03 -0.08 0.10 -0.04 7.13 7.14 2roqA12 TRP 209 HH2 0.09 0.06 0.05 -0.04 7.19 7.35 2roqA12 PRO 210 HA -0.83 0.07 0.43 -0.51 4.44 3.59 2roqA12 PRO 210 HB2 -0.34 0.17 0.07 -0.04 2.28 2.14 2roqA12 PRO 210 HB3 -0.89 -0.00 0.10 -0.04 2.02 1.18 2roqA12 PRO 210 HG2 -0.13 0.05 0.11 -0.04 2.03 2.02 2roqA12 PRO 210 HG3 -0.19 0.03 0.10 -0.04 2.03 1.93 2roqA12 PRO 210 HD2 0.09 -0.17 0.14 -0.04 3.68 3.69 2roqA12 PRO 210 HD3 0.08 0.10 0.16 -0.04 3.65 3.94 2roqA12 PRO 211 HA -0.07 0.06 0.19 -0.51 4.44 4.11 2roqA12 PRO 211 HB2 -0.07 -0.08 0.10 -0.04 2.28 2.18 2roqA12 PRO 211 HB3 -0.07 0.07 0.06 -0.04 2.02 2.04 2roqA12 PRO 211 HG2 -0.08 0.01 -0.06 -0.04 2.03 1.85 2roqA12 PRO 211 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 2roqA12 PRO 211 HD2 -0.30 0.00 0.18 -0.04 3.68 3.53 2roqA12 PRO 211 HD3 -0.19 0.42 0.31 -0.04 3.65 4.14 2roqA12 GLU 212 H -0.05 0.11 0.01 -0.55 8.60 8.12 2roqA12 GLU 212 HA -0.04 0.02 0.36 -0.75 4.29 3.87 2roqA12 GLU 212 HB2 -0.07 0.14 0.32 -0.04 2.09 2.44 2roqA12 GLU 212 HB3 -0.06 0.00 0.03 -0.04 1.99 1.93 2roqA12 GLU 212 HG2 -0.06 -0.04 -0.18 -0.04 2.34 2.01 2roqA12 GLU 212 HG3 -0.08 0.05 -0.63 -0.04 2.34 1.63 2roqA12 THR 213 H -0.08 0.77 0.06 -0.55 8.28 8.49 2roqA12 THR 213 HA -0.07 -0.02 0.56 -0.75 4.39 4.10 2roqA12 THR 213 HB -0.05 0.11 -0.11 -0.04 4.32 4.22 2roqA12 THR 213 HG23 -0.05 0.03 0.00 -0.04 1.22 1.16 2roqA12 GLN 214 H -0.08 0.03 -0.04 -0.55 8.47 7.83 2roqA12 GLN 214 HA -0.03 0.11 0.38 -0.75 4.36 4.07 2roqA12 GLN 214 HB2 -0.06 0.43 -0.32 -0.04 2.15 2.15 2roqA12 GLN 214 HB3 -0.01 -0.14 0.02 -0.04 2.02 1.85 2roqA12 GLN 214 HG2 -0.02 0.09 0.14 -0.04 2.40 2.57 2roqA12 GLN 214 HG3 0.01 -0.12 0.06 -0.04 2.39 2.30 2roqA12 GLN 214 HE21 0.02 0.07 0.01 -0.04 6.97 7.03 2roqA12 GLN 214 HE22 0.07 -0.03 -0.12 -0.04 7.69 7.57 2roqA12 ASN 215 H -0.09 0.16 0.10 -0.55 8.53 8.15 2roqA12 ASN 215 HA -0.10 0.27 0.92 -0.75 4.76 5.10 2roqA12 ASN 215 HB2 -0.87 -0.14 0.25 -0.04 2.88 2.08 2roqA12 ASN 215 HB3 -0.31 0.09 -0.02 -0.04 2.79 2.51 2roqA12 ASN 215 HD21 -0.44 0.00 0.04 -0.04 7.03 6.59 2roqA12 ASN 215 HD22 -0.27 0.22 -0.01 -0.04 7.74 7.65 2roqA12 TRP 216 H -1.13 0.18 0.20 -0.55 7.97 6.66 2roqA12 TRP 216 HA 0.00 0.30 0.78 -0.75 4.62 4.95 2roqA12 TRP 216 HB2 -0.02 -0.10 0.17 -0.04 3.23 3.24 2roqA12 TRP 216 HB3 0.01 0.08 0.13 -0.04 3.23 3.40 2roqA12 TRP 216 HD1 -0.10 0.09 0.06 -0.04 7.22 7.22 2roqA12 TRP 216 HE1 -1.06 0.00 0.08 -0.04 10.20 9.19 2roqA12 TRP 216 HE3 -0.04 -0.08 0.03 -0.04 7.59 7.45 2roqA12 TRP 216 HZ2 -0.23 -0.01 -0.02 -0.04 7.44 7.14 2roqA12 TRP 216 HZ3 -0.03 0.18 0.11 -0.04 7.13 7.34 2roqA12 TRP 216 HH2 -0.05 0.06 0.01 -0.04 7.19 7.16 2roqA12 GLN 217 H -0.38 0.02 -0.13 -0.55 8.47 7.44 2roqA12 GLN 217 HA 0.00 0.31 0.51 -0.75 4.36 4.43 2roqA12 GLN 217 HB2 -0.40 -0.12 0.08 -0.04 2.15 1.66 2roqA12 GLN 217 HB3 -0.20 -0.00 -0.02 -0.04 2.02 1.76 2roqA12 GLN 217 HG2 -0.05 0.06 0.14 -0.04 2.40 2.51 2roqA12 GLN 217 HG3 -0.13 0.00 -0.42 -0.04 2.39 1.80 2roqA12 GLN 217 HE21 -0.12 -0.17 -0.00 -0.04 6.97 6.64 2roqA12 GLN 217 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 2roqA12 GLU 218 H 0.01 -0.03 -0.90 -0.55 8.60 7.14 2roqA12 GLU 218 HA -0.01 0.13 0.27 -0.75 4.29 3.93 2roqA12 GLU 218 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.01 2roqA12 GLU 218 HB3 0.03 0.06 -0.10 -0.04 1.99 1.94 2roqA12 GLU 218 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2roqA12 GLU 218 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.17 2roqA12 LYS 219 H 0.06 -0.01 -1.19 -0.55 8.42 6.72 2roqA12 LYS 219 HA 0.06 -0.12 0.16 -0.75 4.32 3.66 2roqA12 LYS 219 HB2 0.02 0.09 -0.36 -0.04 1.87 1.59 2roqA12 LYS 219 HB3 0.03 0.09 0.49 -0.04 1.79 2.35 2roqA12 LYS 219 HG2 0.03 -0.08 -0.08 -0.04 1.46 1.29 2roqA12 LYS 219 HG3 0.03 -0.05 -0.13 -0.04 1.46 1.26 2roqA12 LYS 219 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 2roqA12 LYS 219 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 2roqA12 LYS 219 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2roqA12 LYS 219 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.84 2roqA12 GLU 220 H 0.11 0.06 -0.13 -0.55 8.60 8.09 2roqA12 GLU 220 HA 0.06 0.26 0.76 -0.75 4.29 4.61 2roqA12 GLU 220 HB2 0.13 -0.05 -0.07 -0.04 2.09 2.06 2roqA12 GLU 220 HB3 0.07 -0.02 0.03 -0.04 1.99 2.02 2roqA12 GLU 220 HG2 0.08 0.12 -0.14 -0.04 2.34 2.37 2roqA12 GLU 220 HG3 0.16 -0.05 -0.01 -0.04 2.34 2.39 2roqA12 ALA 221 H 0.08 0.16 0.08 -0.55 8.40 8.17 2roqA12 ALA 221 HA 0.03 0.24 0.88 -0.75 4.34 4.74 2roqA12 ALA 221 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2roqA12 ASN 222 H 0.03 0.28 -0.09 -0.55 8.53 8.21 2roqA12 ASN 222 HA 0.02 0.08 0.32 -0.75 4.76 4.43 2roqA12 ASN 222 HB2 0.02 -0.04 -0.40 -0.04 2.88 2.41 2roqA12 ASN 222 HB3 0.03 0.07 0.23 -0.04 2.79 3.07 2roqA12 ASN 222 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 2roqA12 ASN 222 HD22 0.01 0.00 0.03 -0.04 7.74 7.73 2roqA12 GLY 223 H 0.06 -0.17 -0.64 -0.55 8.43 7.13 2roqA12 GLY 223 HA2 0.05 0.06 0.29 -0.51 4.01 3.90 2roqA12 GLY 223 HA3 0.05 0.31 0.80 -0.51 4.01 4.66 2roqA12 LEU 224 H 0.10 0.27 -0.07 -0.55 8.37 8.12 2roqA12 LEU 224 HA 0.46 0.19 0.86 -0.75 4.35 5.10 2roqA12 LEU 224 HB2 0.16 -0.12 0.07 -0.04 1.64 1.71 2roqA12 LEU 224 HB3 0.24 0.28 -0.09 -0.04 1.64 2.04 2roqA12 LEU 224 HG 0.05 -0.03 -0.15 -0.04 1.64 1.47 2roqA12 LEU 224 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2roqA12 LEU 224 HD23 0.05 0.08 -0.13 -0.04 0.89 0.86 2roqA12 ASP 225 H 0.16 0.12 0.15 -0.55 8.40 8.29 2roqA12 ASP 225 HA 0.04 0.20 0.62 -0.75 4.63 4.74 2roqA12 ASP 225 HB2 -0.51 0.02 0.25 -0.04 2.71 2.43 2roqA12 ASP 225 HB3 -0.41 -0.37 0.18 -0.04 2.70 2.06 2roqA12 PRO 226 HA -0.03 0.15 0.42 -0.51 4.44 4.47 2roqA12 PRO 226 HB2 -0.01 0.06 0.06 -0.04 2.28 2.34 2roqA12 PRO 226 HB3 -0.00 0.10 0.14 -0.04 2.02 2.21 2roqA12 PRO 226 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2roqA12 PRO 226 HG3 0.01 0.17 0.03 -0.04 2.03 2.19 2roqA12 PRO 226 HD2 0.01 0.04 0.26 -0.04 3.68 3.94 2roqA12 PRO 226 HD3 0.02 0.26 0.20 -0.04 3.65 4.09 2roqA12 GLU 227 H -0.09 0.00 -0.44 -0.55 8.60 7.52 2roqA12 GLU 227 HA -0.06 0.27 0.82 -0.75 4.29 4.56 2roqA12 GLU 227 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 2roqA12 GLU 227 HB3 -0.06 -0.00 -0.06 -0.04 1.99 1.83 2roqA12 GLU 227 HG2 -0.03 0.05 -0.05 -0.04 2.34 2.27 2roqA12 GLU 227 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 2roqA12 VAL 228 H -0.26 0.10 -0.07 -0.55 8.24 7.47 2roqA12 VAL 228 HA -0.15 0.03 0.46 -0.75 4.13 3.72 2roqA12 VAL 228 HB -0.90 -0.03 0.19 -0.04 2.12 1.33 2roqA12 VAL 228 HG13 -0.84 0.04 0.00 -0.04 0.97 0.13 2roqA12 VAL 228 HG23 -0.57 -0.01 0.09 -0.04 0.95 0.42 2roqA12 LEU 229 H -0.17 0.24 -0.43 -0.55 8.37 7.47 2roqA12 LEU 229 HA -0.16 0.07 0.43 -0.75 4.35 3.94 2roqA12 LEU 229 HB2 -0.05 0.11 -0.08 -0.04 1.64 1.57 2roqA12 LEU 229 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 2roqA12 LEU 229 HG -0.08 0.08 0.08 -0.04 1.64 1.67 2roqA12 LEU 229 HD13 0.05 0.03 -0.06 -0.04 0.93 0.90 2roqA12 LEU 229 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.75 2roqA12 ALA 230 H -0.10 0.20 -0.40 -0.55 8.40 7.55 2roqA12 ALA 230 HA -0.08 0.12 0.45 -0.75 4.34 4.07 2roqA12 ALA 230 HB3 -0.06 0.06 0.10 -0.04 1.41 1.48 2roqA12 GLU 231 H -0.10 0.27 -0.25 -0.55 8.60 7.98 2roqA12 GLU 231 HA -0.06 0.15 0.51 -0.75 4.29 4.14 2roqA12 GLU 231 HB2 -0.06 0.10 0.11 -0.04 2.09 2.19 2roqA12 GLU 231 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.00 2roqA12 GLU 231 HG2 -0.04 -0.14 -0.05 -0.04 2.34 2.07 2roqA12 GLU 231 HG3 -0.03 0.00 -0.13 -0.04 2.34 2.14 2roqA12 ILE 232 H -0.11 0.53 0.06 -0.55 8.25 8.18 2roqA12 ILE 232 HA -0.05 0.02 0.38 -0.75 4.18 3.77 2roqA12 ILE 232 HB -0.11 -0.01 0.07 -0.04 1.89 1.79 2roqA12 ILE 232 HG12 -0.22 0.06 0.23 -0.04 1.49 1.52 2roqA12 ILE 232 HG13 -0.43 0.06 -0.14 -0.04 1.21 0.65 2roqA12 ILE 232 HG23 -0.05 0.04 0.11 -0.04 0.93 0.99 2roqA12 ILE 232 HD13 -0.15 -0.02 -0.05 -0.04 0.88 0.63 2roqA12 ASN 233 H -0.17 0.30 -0.62 -0.55 8.53 7.49 2roqA12 ASN 233 HA -0.19 0.02 0.49 -0.75 4.76 4.32 2roqA12 ASN 233 HB2 -0.25 0.02 0.11 -0.04 2.88 2.71 2roqA12 ASN 233 HB3 -0.14 0.12 0.15 -0.04 2.79 2.87 2roqA12 ASN 233 HD21 -0.09 0.03 -0.03 -0.04 7.03 6.91 2roqA12 ASN 233 HD22 -0.08 -0.01 -0.05 -0.04 7.74 7.56 2roqA12 ARG 234 H -0.08 0.33 -0.30 -0.55 8.46 7.85 2roqA12 ARG 234 HA -0.05 0.08 0.58 -0.75 4.34 4.20 2roqA12 ARG 234 HB2 -0.05 0.10 0.30 -0.04 1.90 2.21 2roqA12 ARG 234 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.71 2roqA12 ARG 234 HG2 -0.04 -0.04 0.06 -0.04 1.67 1.61 2roqA12 ARG 234 HG3 -0.05 0.10 0.10 -0.04 1.67 1.77 2roqA12 ARG 234 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.11 2roqA12 ARG 234 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2roqA12 GLU 235 H -0.04 0.61 -0.04 -0.55 8.60 8.58 2roqA12 GLU 235 HA -0.00 0.14 0.52 -0.75 4.29 4.19 2roqA12 GLU 235 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2roqA12 GLU 235 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.88 2roqA12 GLU 235 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 2roqA12 GLU 235 HG3 -0.02 -0.09 -0.13 -0.04 2.34 2.05 2roqA12 ARG 236 H -0.02 0.51 -0.12 -0.55 8.46 8.27 2roqA12 ARG 236 HA 0.14 0.03 0.57 -0.75 4.34 4.32 2roqA12 ARG 236 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 2roqA12 ARG 236 HB3 -0.02 0.11 0.19 -0.04 1.80 2.04 2roqA12 ARG 236 HG2 -0.09 0.04 0.28 -0.04 1.67 1.87 2roqA12 ARG 236 HG3 -0.06 -0.04 -0.14 -0.04 1.67 1.39 2roqA12 ARG 236 HD2 -0.08 -0.07 -0.06 -0.04 3.22 2.97 2roqA12 ARG 236 HD3 -0.22 0.01 -0.20 -0.04 3.22 2.77 2roqA12 GLU 237 H -0.03 0.41 -0.28 -0.55 8.60 8.15 2roqA12 GLU 237 HA -0.05 0.01 0.54 -0.75 4.29 4.03 2roqA12 GLU 237 HB2 -0.10 0.10 0.19 -0.04 2.09 2.25 2roqA12 GLU 237 HB3 -0.05 0.10 0.14 -0.04 1.99 2.14 2roqA12 GLU 237 HG2 -0.07 0.05 -0.01 -0.04 2.34 2.27 2roqA12 GLU 237 HG3 -0.08 -0.13 0.12 -0.04 2.34 2.21 2roqA12 ALA 238 H 0.04 0.24 -0.51 -0.55 8.40 7.62 2roqA12 ALA 238 HA 0.04 0.06 0.69 -0.75 4.34 4.38 2roqA12 ALA 238 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 2roqA12 PHE 239 H 0.18 0.03 -0.51 -0.55 8.34 7.49 2roqA12 PHE 239 HA 0.03 0.25 0.80 -0.75 4.62 4.94 2roqA12 PHE 239 HB2 0.00 0.14 0.12 -0.04 3.15 3.37 2roqA12 PHE 239 HB3 0.02 -0.18 0.27 -0.04 3.06 3.14 2roqA12 PHE 239 HD2 0.03 0.02 0.02 -0.04 7.28 7.30 2roqA12 PHE 239 HE2 -0.22 -0.01 -0.04 -0.04 7.38 7.07 2roqA12 PHE 239 HZ -0.11 -0.00 -0.05 -0.04 7.32 7.12 2roqA12 LEU 240 H 0.14 0.32 0.19 -0.55 8.37 8.47 2roqA12 LEU 240 HA -0.20 0.01 0.39 -0.75 4.35 3.80 2roqA12 LEU 240 HB2 0.14 0.07 0.09 -0.04 1.64 1.90 2roqA12 LEU 240 HB3 0.04 -0.13 0.07 -0.04 1.64 1.58 2roqA12 LEU 240 HG 0.12 -0.03 0.12 -0.04 1.64 1.81 2roqA12 LEU 240 HD13 0.09 0.01 0.11 -0.04 0.93 1.10 2roqA12 LEU 240 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 2roqA12 ALA 241 H 0.08 0.14 -0.18 -0.55 8.40 7.89 2roqA12 ALA 241 HA 0.17 0.09 0.70 -0.75 4.34 4.55 2roqA12 ALA 241 HB3 0.02 -0.04 0.18 -0.04 1.41 1.52 2roqA12 ALA 242 H 0.05 -0.06 -0.54 -0.55 8.40 7.31 2roqA12 ALA 242 HA 0.05 0.12 0.29 -0.75 4.34 4.04 2roqA12 ALA 242 HB3 0.04 0.06 -0.12 -0.04 1.41 1.36 2roqA12 GLN 243 H 0.02 0.13 -0.39 -0.55 8.47 7.69 2roqA12 GLN 243 HA 0.00 -0.05 0.25 -0.75 4.36 3.81 2roqA12 GLN 243 HB2 0.01 -0.08 -0.30 -0.04 2.15 1.74 2roqA12 GLN 243 HB3 0.02 0.15 0.28 -0.04 2.02 2.43 2roqA12 GLN 243 HG2 0.01 -0.00 0.11 -0.04 2.40 2.47 2roqA12 GLN 243 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.34 2roqA12 GLN 243 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2roqA12 GLN 243 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 2roqA12 GLN 244 H 0.04 0.23 -0.12 -0.55 8.47 8.07 2roqA12 GLN 244 HA 0.03 0.12 0.70 -0.75 4.36 4.46 2roqA12 GLN 244 HB2 0.03 0.18 -0.25 -0.04 2.15 2.08 2roqA12 GLN 244 HB3 0.04 -0.09 -0.09 -0.04 2.02 1.84 2roqA12 GLN 244 HG2 0.02 0.04 0.16 -0.04 2.40 2.58 2roqA12 GLN 244 HG3 0.02 0.05 -0.03 -0.04 2.39 2.40 2roqA12 GLN 244 HE21 0.02 0.05 -0.03 -0.04 6.97 6.97 2roqA12 GLN 244 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2roqA12 GLY 245 H 0.04 0.23 0.10 -0.55 8.43 8.25 2roqA12 GLY 245 HA2 0.11 0.12 0.99 -0.51 4.01 4.72 2roqA12 GLY 245 HA3 0.06 0.04 0.31 -0.51 4.01 3.90 2roqA12 SER 246 H 0.07 0.05 0.13 -0.55 8.46 8.16 2roqA12 SER 246 HA -0.00 0.27 0.90 -0.75 4.49 4.91 2roqA12 SER 246 HB2 -0.00 0.00 0.07 -0.04 3.95 3.97 2roqA12 SER 246 HB3 -0.02 -0.11 0.01 -0.04 3.93 3.77 2roqA12 THR 247 H -0.11 0.11 0.17 -0.55 8.28 7.89 2roqA12 THR 247 HA -0.15 0.22 1.00 -0.75 4.39 4.70 2roqA12 THR 247 HB -0.76 -0.10 0.02 -0.04 4.32 3.44 2roqA12 THR 247 HG23 -0.17 -0.02 0.09 -0.04 1.22 1.07 2roqA12 SER 248 H -0.10 0.21 0.10 -0.55 8.46 8.13 2roqA12 SER 248 HA 0.01 0.16 0.35 -0.75 4.49 4.25 2roqA12 SER 248 HB2 -0.04 -0.04 0.21 -0.04 3.95 4.03 2roqA12 SER 248 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2roqA12 THR 249 H -0.06 0.00 0.08 -0.55 8.28 7.75 2roqA12 THR 249 HA 0.12 0.18 0.63 -0.75 4.39 4.57 2roqA12 THR 249 HB 0.09 0.14 -0.15 -0.04 4.32 4.35 2roqA12 THR 249 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2roqA12 GLU 250 H -0.13 -0.04 0.03 -0.55 8.60 7.91 2roqA12 GLU 250 HA -0.02 0.23 0.50 -0.75 4.29 4.25 2roqA12 GLU 250 HB2 -0.08 -0.07 0.18 -0.04 2.09 2.07 2roqA12 GLU 250 HB3 -0.05 0.04 0.04 -0.04 1.99 1.97 2roqA12 GLU 250 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 2roqA12 GLU 250 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 2roqA12 LEU 251 H -0.19 0.08 0.02 -0.55 8.37 7.73 2roqA12 LEU 251 HA 0.05 0.12 0.38 -0.75 4.35 4.15 2roqA12 LEU 251 HB2 -0.16 -0.02 0.13 -0.04 1.64 1.55 2roqA12 LEU 251 HB3 -0.22 0.07 -0.01 -0.04 1.64 1.44 2roqA12 LEU 251 HG 0.20 0.02 0.06 -0.04 1.64 1.87 2roqA12 LEU 251 HD13 0.01 0.01 0.07 -0.04 0.93 0.97 2roqA12 LEU 251 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.73 2roqA12 PHE 252 H -0.41 0.07 -0.32 -0.55 8.34 7.13 2roqA12 PHE 252 HA -0.01 0.05 0.35 -0.75 4.62 4.26 2roqA12 PHE 252 HB2 0.01 -0.02 0.03 -0.04 3.15 3.13 2roqA12 PHE 252 HB3 0.01 0.07 0.00 -0.04 3.06 3.10 2roqA12 PHE 252 HD2 -0.00 0.02 0.03 -0.04 7.28 7.28 2roqA12 PHE 252 HE2 -0.00 0.05 0.03 -0.04 7.38 7.41 2roqA12 PHE 252 HZ -0.00 0.03 0.12 -0.04 7.32 7.43 2roqA12 THR 253 H 0.14 0.28 -0.30 -0.55 8.28 7.86 2roqA12 THR 253 HA 0.09 0.01 0.35 -0.75 4.39 4.09 2roqA12 THR 253 HB 0.05 0.13 0.21 -0.04 4.32 4.67 2roqA12 THR 253 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.21 2roqA12 THR 254 H 0.06 0.26 -0.61 -0.55 8.28 7.44 2roqA12 THR 254 HA 0.05 0.14 0.51 -0.75 4.39 4.34 2roqA12 THR 254 HB 0.06 0.07 0.16 -0.04 4.32 4.58 2roqA12 THR 254 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.21 2roqA12 ILE 255 H 0.04 0.66 0.10 -0.55 8.25 8.50 2roqA12 ILE 255 HA -0.04 -0.01 0.38 -0.75 4.18 3.76 2roqA12 ILE 255 HB 0.07 0.00 0.20 -0.04 1.89 2.12 2roqA12 ILE 255 HG12 -0.10 0.19 0.10 -0.04 1.49 1.64 2roqA12 ILE 255 HG13 -0.04 -0.06 0.00 -0.04 1.21 1.06 2roqA12 ILE 255 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2roqA12 ILE 255 HD13 -0.39 0.01 0.05 -0.04 0.88 0.50 2roqA12 GLU 256 H 0.10 0.65 0.12 -0.55 8.60 8.93 2roqA12 GLU 256 HA 0.29 -0.02 0.34 -0.75 4.29 4.14 2roqA12 GLU 256 HB2 0.09 -0.03 0.07 -0.04 2.09 2.18 2roqA12 GLU 256 HB3 0.10 0.06 0.01 -0.04 1.99 2.12 2roqA12 GLU 256 HG2 0.22 -0.01 -0.08 -0.04 2.34 2.44 2roqA12 GLU 256 HG3 0.14 -0.03 0.00 -0.04 2.34 2.42 2roqA12 GLY 257 H 0.08 0.34 -0.43 -0.55 8.43 7.87 2roqA12 GLY 257 HA2 0.01 -0.00 0.42 -0.51 4.01 3.93 2roqA12 GLY 257 HA3 0.03 0.24 0.36 -0.51 4.01 4.14 2roqA12 ASN 258 H 0.05 0.48 -0.15 -0.55 8.53 8.36 2roqA12 ASN 258 HA 0.01 0.06 0.54 -0.75 4.76 4.62 2roqA12 ASN 258 HB2 0.02 0.18 0.30 -0.04 2.88 3.35 2roqA12 ASN 258 HB3 0.03 -0.11 0.12 -0.04 2.79 2.79 2roqA12 ASN 258 HD21 0.01 0.08 0.07 -0.04 7.03 7.16 2roqA12 ASN 258 HD22 0.04 -0.07 0.15 -0.04 7.74 7.82 2roqA12 TYR 259 H 0.16 0.73 0.05 -0.55 8.29 8.67 2roqA12 TYR 259 HA 0.01 0.03 0.38 -0.75 4.56 4.23 2roqA12 TYR 259 HB2 -0.01 -0.10 0.05 -0.04 3.06 2.96 2roqA12 TYR 259 HB3 -0.01 0.17 0.09 -0.04 2.98 3.20 2roqA12 TYR 259 HD2 -0.01 -0.01 0.05 -0.04 7.15 7.14 2roqA12 TYR 259 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 2roqA12 ALA 260 H -0.24 0.42 -0.55 -0.55 8.40 7.48 2roqA12 ALA 260 HA -0.74 -0.02 0.50 -0.75 4.34 3.33 2roqA12 ALA 260 HB3 -0.25 0.05 0.09 -0.04 1.41 1.26 2roqA12 ASP 261 H -0.09 0.43 -0.00 -0.55 8.40 8.19 2roqA12 ASP 261 HA -0.04 0.10 0.57 -0.75 4.63 4.50 2roqA12 ASP 261 HB2 -0.01 -0.07 0.25 -0.04 2.71 2.84 2roqA12 ASP 261 HB3 -0.02 0.17 0.20 -0.04 2.70 3.02 2roqA12 ALA 262 H -0.00 0.76 0.07 -0.55 8.40 8.67 2roqA12 ALA 262 HA 0.06 -0.01 0.53 -0.75 4.34 4.16 2roqA12 ALA 262 HB3 0.12 0.01 0.15 -0.04 1.41 1.65 2roqA12 VAL 263 H 0.03 0.57 -0.02 -0.55 8.24 8.27 2roqA12 VAL 263 HA 0.30 -0.07 0.42 -0.75 4.13 4.02 2roqA12 VAL 263 HB 0.17 -0.12 0.06 -0.04 2.12 2.19 2roqA12 VAL 263 HG13 0.22 -0.04 0.10 -0.04 0.97 1.22 2roqA12 VAL 263 HG23 -0.19 0.00 0.02 -0.04 0.95 0.74 2roqA12 ARG 264 H -0.01 0.26 -0.65 -0.55 8.46 7.51 2roqA12 ARG 264 HA 0.02 0.08 0.64 -0.75 4.34 4.33 2roqA12 ARG 264 HB2 -0.04 -0.00 0.12 -0.04 1.90 1.93 2roqA12 ARG 264 HB3 -0.03 0.12 0.17 -0.04 1.80 2.02 2roqA12 ARG 264 HG2 -0.01 0.01 0.04 -0.04 1.67 1.66 2roqA12 ARG 264 HG3 -0.00 -0.03 0.15 -0.04 1.67 1.74 2roqA12 ARG 264 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2roqA12 ARG 264 HD3 -0.03 0.04 0.02 -0.04 3.22 3.20 2roqA12 LEU 265 H 0.02 0.21 -0.32 -0.55 8.37 7.74 2roqA12 LEU 265 HA -0.00 0.12 0.69 -0.75 4.35 4.41 2roqA12 LEU 265 HB2 0.02 0.17 0.44 -0.04 1.64 2.22 2roqA12 LEU 265 HB3 0.00 -0.13 0.10 -0.04 1.64 1.57 2roqA12 LEU 265 HG -0.01 -0.19 -0.03 -0.04 1.64 1.37 2roqA12 LEU 265 HD13 -0.02 -0.06 0.02 -0.04 0.93 0.83 2roqA12 LEU 265 HD23 -0.01 0.04 0.09 -0.04 0.89 0.97 2roqA12 LEU 266 H 0.01 0.52 0.18 -0.55 8.37 8.53 2roqA12 LEU 266 HA -0.05 -0.01 0.38 -0.75 4.35 3.91 2roqA12 LEU 266 HB2 -0.21 -0.02 0.05 -0.04 1.64 1.42 2roqA12 LEU 266 HB3 -0.12 -0.08 0.16 -0.04 1.64 1.56 2roqA12 LEU 266 HG 0.02 0.26 0.18 -0.04 1.64 2.06 2roqA12 LEU 266 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2roqA12 LEU 266 HD23 -0.32 -0.08 0.02 -0.04 0.89 0.47 2roqA12 THR 267 H -0.00 0.08 -0.90 -0.55 8.28 6.91 2roqA12 THR 267 HA -0.01 0.04 0.43 -0.75 4.39 4.09 2roqA12 THR 267 HB 0.02 -0.04 0.14 -0.04 4.32 4.39 2roqA12 THR 267 HG23 0.04 -0.04 0.03 -0.04 1.22 1.21 2roqA12 THR 268 H -0.00 0.57 -0.09 -0.55 8.28 8.21 2roqA12 THR 268 HA 0.01 0.17 0.92 -0.75 4.39 4.74 2roqA12 THR 268 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 2roqA12 THR 268 HG23 0.00 0.01 0.10 -0.04 1.22 1.30 2roqA12 ALA 269 H -0.01 0.23 -0.03 -0.55 8.40 8.05 2roqA12 ALA 269 HA 0.01 0.02 0.50 -0.75 4.34 4.12 2roqA12 ALA 269 HB3 -0.04 -0.04 -0.10 -0.04 1.41 1.19 2roqA12 HIS 270 H -0.17 0.16 0.22 -0.55 8.41 8.07 2roqA12 HIS 270 HA -0.04 0.14 0.73 -0.75 4.63 4.71 2roqA12 HIS 270 HB2 -0.03 0.00 0.12 -0.04 3.26 3.31 2roqA12 HIS 270 HB3 -0.03 0.14 -0.18 -0.04 3.20 3.08 2roqA12 HIS 270 HD2 -0.02 0.10 0.03 -0.04 6.97 7.04 2roqA12 HIS 270 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 2roqA12 SER 271 H 0.07 0.27 0.20 -0.55 8.46 8.45 2roqA12 SER 271 HA -0.08 0.13 0.54 -0.75 4.49 4.32 2roqA12 SER 271 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 2roqA12 SER 271 HB3 -0.06 0.01 0.26 -0.04 3.93 4.09 2roqA12 VAL 272 H 0.00 0.19 -0.03 -0.55 8.24 7.85 2roqA12 VAL 272 HA 0.02 0.18 0.82 -0.75 4.13 4.40 2roqA12 VAL 272 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 2roqA12 VAL 272 HG13 0.01 0.07 -0.03 -0.04 0.97 0.98 2roqA12 VAL 272 HG23 0.04 0.04 -0.20 -0.04 0.95 0.79 2roqA12 PRO 273 HA 0.14 0.02 0.45 -0.51 4.44 4.54 2roqA12 PRO 273 HB2 -0.03 0.10 -0.00 -0.04 2.28 2.31 2roqA12 PRO 273 HB3 -0.01 -0.13 0.14 -0.04 2.02 1.98 2roqA12 PRO 273 HG2 -0.02 0.08 0.02 -0.04 2.03 2.05 2roqA12 PRO 273 HG3 -0.03 -0.00 0.08 -0.04 2.03 2.03 2roqA12 PRO 273 HD2 -0.00 0.13 0.23 -0.04 3.68 4.00 2roqA12 PRO 273 HD3 -0.00 0.16 0.15 -0.04 3.65 3.92 2roqA12 PHE 274 H 0.08 0.13 0.19 -0.55 8.34 8.18 2roqA12 PHE 274 HA -0.00 0.24 0.84 -0.75 4.62 4.95 2roqA12 PHE 274 HB2 0.01 0.02 -0.05 -0.04 3.15 3.08 2roqA12 PHE 274 HB3 -0.00 0.08 -0.18 -0.04 3.06 2.91 2roqA12 PHE 274 HD2 0.01 0.00 -0.12 -0.04 7.28 7.13 2roqA12 PHE 274 HE2 0.02 0.02 -0.22 -0.04 7.38 7.16 2roqA12 PHE 274 HZ 0.02 0.08 -0.09 -0.04 7.32 7.30 2roqA12 ASP 275 H 0.12 0.23 0.04 -0.55 8.40 8.24 2roqA12 ASP 275 HA -0.13 0.13 0.98 -0.75 4.63 4.86 2roqA12 ASP 275 HB2 0.05 0.02 0.20 -0.04 2.71 2.93 2roqA12 ASP 275 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 2roqA12 GLY 276 H -0.19 0.25 0.01 -0.55 8.43 7.96 2roqA12 GLY 276 HA2 0.11 0.17 0.59 -0.51 4.01 4.37 2roqA12 GLY 276 HA3 0.24 0.04 0.25 -0.51 4.01 4.03 2roqA12 LYS 277 H 0.16 0.19 0.11 -0.55 8.42 8.33 2roqA12 LYS 277 HA 0.14 0.37 0.73 -0.75 4.32 4.80 2roqA12 LYS 277 HB2 0.15 0.02 0.21 -0.04 1.87 2.20 2roqA12 LYS 277 HB3 0.19 0.11 0.07 -0.04 1.79 2.11 2roqA12 LYS 277 HG2 0.12 0.00 0.01 -0.04 1.46 1.55 2roqA12 LYS 277 HG3 0.11 -0.06 0.04 -0.04 1.46 1.50 2roqA12 LYS 277 HD2 0.14 0.13 0.15 -0.04 1.69 2.07 2roqA12 LYS 277 HD3 0.11 -0.06 0.04 -0.04 1.68 1.74 2roqA12 LYS 277 HE2 0.09 0.10 0.05 -0.04 2.99 3.19 2roqA12 LYS 277 HE3 0.09 -0.12 0.01 -0.04 2.99 2.92 2roqA12 ALA 278 H 0.17 0.45 0.43 -0.55 8.40 8.90 2roqA12 ALA 278 HA 0.39 -0.12 0.62 -0.75 4.34 4.48 2roqA12 ALA 278 HB3 0.32 0.02 -0.05 -0.04 1.41 1.67 2roqA12 THR 279 H 0.46 0.11 -0.15 -0.55 8.28 8.15 2roqA12 THR 279 HA 0.17 0.08 0.88 -0.75 4.39 4.77 2roqA12 THR 279 HB 0.55 -0.12 0.03 -0.04 4.32 4.74 2roqA12 THR 279 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 2roqA12 LEU 280 H 0.05 0.32 0.11 -0.55 8.37 8.31 2roqA12 LEU 280 HA 0.18 0.35 1.06 -0.75 4.35 5.19 2roqA12 LEU 280 HB2 0.09 0.04 -0.12 -0.04 1.64 1.61 2roqA12 LEU 280 HB3 0.07 -0.08 -0.02 -0.04 1.64 1.57 2roqA12 LEU 280 HG 0.11 -0.15 -0.40 -0.04 1.64 1.16 2roqA12 LEU 280 HD13 0.13 0.07 0.08 -0.04 0.93 1.16 2roqA12 LEU 280 HD23 0.11 -0.06 0.02 -0.04 0.89 0.92 2roqA12 PHE 281 H 0.28 0.47 0.32 -0.55 8.34 8.86 2roqA12 PHE 281 HA 0.08 0.20 1.00 -0.75 4.62 5.14 2roqA12 PHE 281 HB2 0.07 -0.06 0.08 -0.04 3.15 3.20 2roqA12 PHE 281 HB3 0.06 -0.01 -0.11 -0.04 3.06 2.96 2roqA12 PHE 281 HD2 0.07 -0.02 -0.17 -0.04 7.28 7.12 2roqA12 PHE 281 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 2roqA12 PHE 281 HZ -0.03 0.05 -0.10 -0.04 7.32 7.21 2roqA12 VAL 282 H 0.15 0.41 0.19 -0.55 8.24 8.44 2roqA12 VAL 282 HA 0.14 0.12 0.82 -0.75 4.13 4.46 2roqA12 VAL 282 HB 0.06 -0.02 -0.10 -0.04 2.12 2.02 2roqA12 VAL 282 HG13 0.14 0.01 -0.29 -0.04 0.97 0.80 2roqA12 VAL 282 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.90 2roqA12 ALA 283 H 0.12 0.32 0.09 -0.55 8.40 8.39 2roqA12 ALA 283 HA 0.07 0.14 0.67 -0.75 4.34 4.47 2roqA12 ALA 283 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 2roqA12 GLU 284 H 0.05 1.02 0.45 -0.55 8.60 9.58 2roqA12 GLU 284 HA 0.02 0.07 0.31 -0.75 4.29 3.93 2roqA12 GLU 284 HB2 0.01 0.04 -0.08 -0.04 2.09 2.02 2roqA12 GLU 284 HB3 0.01 -0.07 -0.37 -0.04 1.99 1.53 2roqA12 GLU 284 HG2 -0.01 0.03 -0.11 -0.04 2.34 2.21 2roqA12 GLU 284 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2roqA12 ARG 285 H 0.01 -0.05 -0.41 -0.55 8.46 7.46 2roqA12 ARG 285 HA -0.00 0.18 0.42 -0.75 4.34 4.19 2roqA12 ARG 285 HB2 -0.02 0.09 -0.01 -0.04 1.90 1.93 2roqA12 ARG 285 HB3 -0.01 -0.11 -0.14 -0.04 1.80 1.50 2roqA12 ARG 285 HG2 -0.03 -0.19 -0.48 -0.04 1.67 0.93 2roqA12 ARG 285 HG3 -0.03 0.09 -0.39 -0.04 1.67 1.30 2roqA12 ARG 285 HD2 -0.05 0.03 -0.11 -0.04 3.22 3.04 2roqA12 ARG 285 HD3 -0.10 -0.15 -0.14 -0.04 3.22 2.79 2roqA12 THR 286 H 0.01 0.45 -0.45 -0.55 8.28 7.74 2roqA12 THR 286 HA 0.01 0.23 0.73 -0.75 4.39 4.60 2roqA12 THR 286 HB -0.04 -0.09 -0.15 -0.04 4.32 4.00 2roqA12 THR 286 HG23 0.02 0.04 0.00 -0.04 1.22 1.25 2roqA12 LEU 287 H 0.03 0.18 -0.23 -0.55 8.37 7.80 2roqA12 LEU 287 HA 0.07 -0.07 0.35 -0.75 4.35 3.94 2roqA12 LEU 287 HB2 0.04 -0.02 0.02 -0.04 1.64 1.65 2roqA12 LEU 287 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 2roqA12 LEU 287 HG 0.03 0.02 -0.29 -0.04 1.64 1.36 2roqA12 LEU 287 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2roqA12 LEU 287 HD23 0.01 0.04 -0.03 -0.04 0.89 0.88 2roqA12 GLN 288 H 0.09 0.02 0.18 -0.55 8.47 8.21 2roqA12 GLN 288 HA 0.06 0.06 0.42 -0.75 4.36 4.15 2roqA12 GLN 288 HB2 0.09 -0.04 0.16 -0.04 2.15 2.32 2roqA12 GLN 288 HB3 0.09 0.01 -0.09 -0.04 2.02 1.99 2roqA12 GLN 288 HG2 0.06 0.08 -0.05 -0.04 2.40 2.45 2roqA12 GLN 288 HG3 0.06 -0.03 0.08 -0.04 2.39 2.46 2roqA12 GLN 288 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 2roqA12 GLN 288 HE22 0.03 0.02 0.02 -0.04 7.69 7.71 2roqA12 GLU 289 H 0.05 0.10 0.15 -0.55 8.60 8.35 2roqA12 GLU 289 HA 0.03 0.03 0.41 -0.75 4.29 4.00 2roqA12 GLU 289 HB2 0.04 -0.03 0.19 -0.04 2.09 2.25 2roqA12 GLU 289 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 2roqA12 GLU 289 HG2 0.02 0.02 0.05 -0.04 2.34 2.40 2roqA12 GLU 289 HG3 0.03 -0.00 0.08 -0.04 2.34 2.40 2roqA12 GLY 290 H 0.04 0.14 0.26 -0.55 8.43 8.32 2roqA12 GLY 290 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 2roqA12 GLY 290 HA3 0.05 0.14 0.72 -0.51 4.01 4.40 2roqA12 MET 291 H 0.06 0.31 0.07 -0.55 8.47 8.37 2roqA12 MET 291 HA 0.17 0.07 0.47 -0.75 4.52 4.48 2roqA12 MET 291 HB2 0.12 0.04 0.08 -0.04 2.15 2.35 2roqA12 MET 291 HB3 0.08 -0.02 0.02 -0.04 2.03 2.07 2roqA12 MET 291 HG2 0.18 -0.02 -0.04 -0.04 2.63 2.72 2roqA12 MET 291 HG3 0.41 -0.10 0.14 -0.04 2.56 2.96 2roqA12 MET 291 HE3 0.15 0.03 0.03 -0.04 2.10 2.27 2roqA12 SER 292 H 0.26 0.06 0.13 -0.55 8.46 8.36 2roqA12 SER 292 HA -0.20 0.06 0.36 -0.75 4.49 3.95 2roqA12 SER 292 HB2 -0.11 0.11 0.03 -0.04 3.95 3.94 2roqA12 SER 292 HB3 -0.27 0.04 0.06 -0.04 3.93 3.73 2roqA12 PRO 293 HA 0.03 0.01 0.37 -0.51 4.44 4.34 2roqA12 PRO 293 HB2 0.05 -0.01 0.09 -0.04 2.28 2.37 2roqA12 PRO 293 HB3 0.07 0.05 0.07 -0.04 2.02 2.16 2roqA12 PRO 293 HG2 0.11 0.08 0.16 -0.04 2.03 2.34 2roqA12 PRO 293 HG3 0.13 0.01 0.09 -0.04 2.03 2.22 2roqA12 PRO 293 HD2 0.13 0.07 0.20 -0.04 3.68 4.04 2roqA12 PRO 293 HD3 0.18 0.09 0.11 -0.04 3.65 3.98 2roqA12 GLU 294 H -0.00 0.18 0.26 -0.55 8.60 8.49 2roqA12 GLU 294 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 2roqA12 GLU 294 HB2 0.01 0.05 -0.54 -0.04 2.09 1.58 2roqA12 GLU 294 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2roqA12 GLU 294 HG2 0.00 -0.02 0.05 -0.04 2.34 2.32 2roqA12 GLU 294 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 2roqA12 ARG 295 H 0.00 0.09 0.08 -0.55 8.46 8.07 2roqA12 ARG 295 HA 0.03 0.09 0.48 -0.75 4.34 4.18 2roqA12 ARG 295 HB2 0.01 -0.00 0.23 -0.04 1.90 2.10 2roqA12 ARG 295 HB3 0.03 0.02 0.10 -0.04 1.80 1.90 2roqA12 ARG 295 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 2roqA12 ARG 295 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 2roqA12 ARG 295 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 2roqA12 ARG 295 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 2roqA12 ALA 296 H 0.09 0.50 0.03 -0.55 8.40 8.48 2roqA12 ALA 296 HA 0.01 0.00 0.47 -0.75 4.34 4.08 2roqA12 ALA 296 HB3 0.02 0.03 -0.11 -0.04 1.41 1.30 2roqA12 TRP 297 H -0.21 0.24 0.08 -0.55 7.97 7.53 2roqA12 TRP 297 HA 0.07 0.09 0.63 -0.75 4.62 4.66 2roqA12 TRP 297 HB2 -0.01 -0.02 -0.00 -0.04 3.23 3.15 2roqA12 TRP 297 HB3 -0.31 0.09 -0.14 -0.04 3.23 2.83 2roqA12 TRP 297 HD1 -0.16 -0.07 -0.20 -0.04 7.22 6.76 2roqA12 TRP 297 HE1 -0.12 0.01 -0.04 -0.04 10.20 10.01 2roqA12 TRP 297 HE3 0.13 -0.01 -0.16 -0.04 7.59 7.50 2roqA12 TRP 297 HZ2 -0.07 0.01 -0.00 -0.04 7.44 7.33 2roqA12 TRP 297 HZ3 0.06 -0.00 -0.06 -0.04 7.13 7.08 2roqA12 TRP 297 HH2 -0.02 0.03 -0.00 -0.04 7.19 7.16 2roqA12 SER 298 H 0.26 0.13 -0.02 -0.55 8.46 8.29 2roqA12 SER 298 HA -0.14 0.18 0.71 -0.75 4.49 4.49 2roqA12 SER 298 HB2 -0.18 0.01 -0.16 -0.04 3.95 3.59 2roqA12 SER 298 HB3 -0.06 -0.04 0.12 -0.04 3.93 3.90 2roqA12 PRO 299 HA 0.17 0.09 0.41 -0.51 4.44 4.61 2roqA12 PRO 299 HB2 0.20 -0.04 0.06 -0.04 2.28 2.46 2roqA12 PRO 299 HB3 0.27 0.04 0.08 -0.04 2.02 2.36 2roqA12 PRO 299 HG2 0.35 0.02 -0.07 -0.04 2.03 2.29 2roqA12 PRO 299 HG3 0.69 0.05 -0.03 -0.04 2.03 2.70 2roqA12 PRO 299 HD2 0.30 0.21 -0.01 -0.04 3.68 4.13 2roqA12 PRO 299 HD3 0.77 0.03 -0.09 -0.04 3.65 4.32 2roqA12 TRP 300 H 0.26 0.10 0.07 -0.55 7.97 7.85 2roqA12 TRP 300 HA 0.02 0.28 0.77 -0.75 4.62 4.94 2roqA12 TRP 300 HB2 -0.00 -0.04 0.08 -0.04 3.23 3.22 2roqA12 TRP 300 HB3 -0.01 -0.02 0.16 -0.04 3.23 3.32 2roqA12 TRP 300 HD1 0.00 0.03 0.02 -0.04 7.22 7.23 2roqA12 TRP 300 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.15 2roqA12 TRP 300 HE3 -0.00 -0.03 -0.02 -0.04 7.59 7.50 2roqA12 TRP 300 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 2roqA12 TRP 300 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 2roqA12 TRP 300 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 2roqA12 ILE 301 H 0.16 0.09 -0.59 -0.55 8.25 7.36 2roqA12 ILE 301 HA 0.10 0.16 0.66 -0.75 4.18 4.35 2roqA12 ILE 301 HB 0.07 -0.08 0.03 -0.04 1.89 1.87 2roqA12 ILE 301 HG12 0.25 -0.02 -0.14 -0.04 1.49 1.54 2roqA12 ILE 301 HG13 0.16 0.06 -0.23 -0.04 1.21 1.17 2roqA12 ILE 301 HG23 0.10 0.00 -0.11 -0.04 0.93 0.88 2roqA12 ILE 301 HD13 0.16 0.02 -0.44 -0.04 0.88 0.58 2roqA12 ALA 302 H 0.06 0.05 0.05 -0.55 8.40 8.01 2roqA12 ALA 302 HA 0.07 0.23 0.81 -0.75 4.34 4.70 2roqA12 ALA 302 HB3 0.06 0.01 -0.07 -0.04 1.41 1.38 2roqA12 GLU 303 H 0.07 0.16 0.02 -0.55 8.60 8.31 2roqA12 GLU 303 HA 0.10 0.08 0.52 -0.75 4.29 4.23 2roqA12 GLU 303 HB2 0.07 0.01 -0.40 -0.04 2.09 1.73 2roqA12 GLU 303 HB3 0.09 -0.01 -0.04 -0.04 1.99 1.99 2roqA12 GLU 303 HG2 0.08 0.03 -0.04 -0.04 2.34 2.36 2roqA12 GLU 303 HG3 0.09 -0.04 0.08 -0.04 2.34 2.43 2roqA12 LEU 304 H 0.12 0.28 0.18 -0.55 8.37 8.40 2roqA12 LEU 304 HA 0.11 0.15 0.65 -0.75 4.35 4.52 2roqA12 LEU 304 HB2 0.09 -0.04 0.15 -0.04 1.64 1.81 2roqA12 LEU 304 HB3 0.08 0.11 0.07 -0.04 1.64 1.86 2roqA12 LEU 304 HG 0.13 -0.10 -0.18 -0.04 1.64 1.44 2roqA12 LEU 304 HD13 0.11 -0.01 -0.25 -0.04 0.93 0.74 2roqA12 LEU 304 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 2roqA12 ASP 305 H 0.09 0.29 0.17 -0.55 8.40 8.40 2roqA12 ASP 305 HA 0.04 0.20 0.99 -0.75 4.63 5.11 2roqA12 ASP 305 HB2 0.06 0.01 0.03 -0.04 2.71 2.77 2roqA12 ASP 305 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 2roqA12 ILE 306 H -0.05 0.21 0.06 -0.55 8.25 7.92 2roqA12 ILE 306 HA -0.11 0.39 0.90 -0.75 4.18 4.61 2roqA12 ILE 306 HB -0.13 -0.03 -0.09 -0.04 1.89 1.60 2roqA12 ILE 306 HG12 -0.34 0.03 -0.03 -0.04 1.49 1.12 2roqA12 ILE 306 HG13 -0.24 -0.02 0.15 -0.04 1.21 1.05 2roqA12 ILE 306 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2roqA12 ILE 306 HD13 -0.54 -0.01 -0.15 -0.04 0.88 0.13 2roqA12 TYR 307 H -0.19 0.32 0.26 -0.55 8.29 8.13 2roqA12 TYR 307 HA -0.16 0.18 0.93 -0.75 4.56 4.76 2roqA12 TYR 307 HB2 -0.33 0.04 -0.09 -0.04 3.06 2.64 2roqA12 TYR 307 HB3 -0.20 -0.04 -0.09 -0.04 2.98 2.61 2roqA12 TYR 307 HD2 -0.08 0.03 -0.19 -0.04 7.15 6.87 2roqA12 TYR 307 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 2roqA12 ARG 308 H -0.33 0.21 0.11 -0.55 8.46 7.89 2roqA12 ARG 308 HA -0.04 0.06 0.70 -0.75 4.34 4.30 2roqA12 ARG 308 HB2 -0.16 0.03 0.17 -0.04 1.90 1.90 2roqA12 ARG 308 HB3 -0.09 -0.00 0.02 -0.04 1.80 1.68 2roqA12 ARG 308 HG2 -0.21 -0.02 -0.07 -0.04 1.67 1.34 2roqA12 ARG 308 HG3 -0.28 0.01 -0.00 -0.04 1.67 1.36 2roqA12 ARG 308 HD2 -0.17 -0.00 -0.02 -0.04 3.22 2.99 2roqA12 ARG 308 HD3 -0.28 0.03 -0.04 -0.04 3.22 2.90 2roqA12 GLN 309 H 0.07 0.40 0.38 -0.55 8.47 8.78 2roqA12 GLN 309 HA 0.06 0.16 0.70 -0.75 4.36 4.53 2roqA12 GLN 309 HB2 0.10 0.01 -0.08 -0.04 2.15 2.14 2roqA12 GLN 309 HB3 0.18 0.12 -0.19 -0.04 2.02 2.09 2roqA12 GLN 309 HG2 0.29 0.10 -0.18 -0.04 2.40 2.57 2roqA12 GLN 309 HG3 0.22 -0.04 0.01 -0.04 2.39 2.54 2roqA12 GLN 309 HE21 0.20 0.04 -0.14 -0.04 6.97 7.03 2roqA12 GLN 309 HE22 0.14 0.03 -0.08 -0.04 7.69 7.75 2roqA12 ASP 310 H 0.03 0.27 0.08 -0.55 8.40 8.23 2roqA12 ASP 310 HA 0.02 -0.25 0.68 -0.75 4.63 4.32 2roqA12 ASP 310 HB2 -0.00 0.02 0.04 -0.04 2.71 2.72 2roqA12 ASP 310 HB3 0.00 0.07 -0.04 -0.04 2.70 2.70 2roqA12 CYS 311 H 0.02 0.14 0.16 -0.55 8.50 8.28 2roqA12 CYS 311 HA -0.03 0.15 0.63 -0.75 4.58 4.58 2roqA12 CYS 311 HB2 0.01 -0.00 -0.17 -0.04 2.97 2.76 2roqA12 CYS 311 HB3 -0.05 0.01 -0.19 -0.04 2.97 2.70 2roqA12 ALA 312 H -0.05 0.22 -0.01 -0.55 8.40 8.02 2roqA12 ALA 312 HA -0.17 0.15 0.43 -0.75 4.34 4.00 2roqA12 ALA 312 HB3 -0.17 -0.01 0.09 -0.04 1.41 1.27 2roqA12 HIS 313 H -0.54 0.23 0.20 -0.55 8.41 7.75 2roqA12 HIS 313 HA 0.13 0.14 0.34 -0.75 4.63 4.49 2roqA12 HIS 313 HB2 0.22 -0.02 0.12 -0.04 3.26 3.54 2roqA12 HIS 313 HB3 0.20 0.16 0.20 -0.04 3.20 3.72 2roqA12 HIS 313 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 2roqA12 HIS 313 HE1 0.06 0.06 0.06 -0.04 7.75 7.89 2roqA12 VAL 314 H 0.15 -0.01 -0.40 -0.55 8.24 7.42 2roqA12 VAL 314 HA 0.31 0.21 0.82 -0.75 4.13 4.71 2roqA12 VAL 314 HB 0.11 0.05 0.03 -0.04 2.12 2.27 2roqA12 VAL 314 HG13 0.10 0.01 -0.02 -0.04 0.97 1.02 2roqA12 VAL 314 HG23 0.07 -0.04 -0.00 -0.04 0.95 0.93 2roqA12 ASP 315 H 0.03 -0.06 -0.26 -0.55 8.40 7.56 2roqA12 ASP 315 HA -0.01 0.21 0.71 -0.75 4.63 4.78 2roqA12 ASP 315 HB2 -0.04 -0.09 0.09 -0.04 2.71 2.63 2roqA12 ASP 315 HB3 -0.04 -0.09 0.18 -0.04 2.70 2.71 2roqA12 ILE 316 H 0.09 0.07 -0.71 -0.55 8.25 7.16 2roqA12 ILE 316 HA -0.13 0.17 0.75 -0.75 4.18 4.22 2roqA12 ILE 316 HB -0.00 0.18 -0.28 -0.04 1.89 1.75 2roqA12 ILE 316 HG12 -0.43 0.03 -0.13 -0.04 1.49 0.91 2roqA12 ILE 316 HG13 -0.22 -0.01 -0.05 -0.04 1.21 0.89 2roqA12 ILE 316 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.78 2roqA12 ILE 316 HD13 -0.23 0.00 -0.16 -0.04 0.88 0.45 2roqA12 ILE 317 H -0.25 0.07 -0.12 -0.55 8.25 7.40 2roqA12 ILE 317 HA -0.52 0.13 0.39 -0.75 4.18 3.43 2roqA12 ILE 317 HB -2.05 -0.04 0.05 -0.04 1.89 -0.19 2roqA12 ILE 317 HG12 -0.48 -0.05 -0.03 -0.04 1.49 0.89 2roqA12 ILE 317 HG13 -0.24 0.04 -0.03 -0.04 1.21 0.93 2roqA12 ILE 317 HG23 -0.31 0.03 -0.10 -0.04 0.93 0.51 2roqA12 ILE 317 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 2roqA12 SER 318 H -0.18 -0.07 -0.69 -0.55 8.46 6.97 2roqA12 SER 318 HA -0.13 0.14 0.29 -0.75 4.49 4.04 2roqA12 SER 318 HB2 -0.08 0.10 0.07 -0.04 3.95 4.00 2roqA12 SER 318 HB3 -0.10 0.01 -0.07 -0.04 3.93 3.74 2roqA12 PRO 319 HA 0.24 0.13 0.36 -0.51 4.44 4.66 2roqA12 PRO 319 HB2 0.28 0.08 0.02 -0.04 2.28 2.62 2roqA12 PRO 319 HB3 0.27 0.07 0.09 -0.04 2.02 2.41 2roqA12 PRO 319 HG2 0.05 0.04 -0.01 -0.04 2.03 2.07 2roqA12 PRO 319 HG3 0.05 0.11 0.05 -0.04 2.03 2.20 2roqA12 PRO 319 HD2 -0.04 0.05 0.18 -0.04 3.68 3.84 2roqA12 PRO 319 HD3 -0.04 0.17 0.16 -0.04 3.65 3.90 2roqA12 GLY 320 H -0.05 0.02 -0.61 -0.55 8.43 7.25 2roqA12 GLY 320 HA2 -0.07 0.19 0.49 -0.51 4.01 4.10 2roqA12 GLY 320 HA3 -0.06 0.05 0.21 -0.51 4.01 3.71 2roqA12 THR 321 H -0.14 0.24 -0.25 -0.55 8.28 7.58 2roqA12 THR 321 HA -0.12 0.10 0.56 -0.75 4.39 4.18 2roqA12 THR 321 HB -0.42 0.22 0.07 -0.04 4.32 4.15 2roqA12 THR 321 HG23 -0.30 -0.03 -0.07 -0.04 1.22 0.77 2roqA12 PHE 322 H -0.15 0.33 -0.09 -0.55 8.34 7.87 2roqA12 PHE 322 HA -0.09 0.06 0.26 -0.75 4.62 4.09 2roqA12 PHE 322 HB2 -0.08 0.02 -0.03 -0.04 3.15 3.02 2roqA12 PHE 322 HB3 -0.00 0.07 -0.15 -0.04 3.06 2.94 2roqA12 PHE 322 HD2 0.03 0.09 -0.06 -0.04 7.28 7.30 2roqA12 PHE 322 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 2roqA12 PHE 322 HZ 0.13 -0.04 -0.08 -0.04 7.32 7.30 2roqA12 GLU 323 H -0.35 0.03 -0.85 -0.55 8.60 6.89 2roqA12 GLU 323 HA -0.46 0.20 0.56 -0.75 4.29 3.84 2roqA12 GLU 323 HB2 -0.31 -0.03 0.03 -0.04 2.09 1.75 2roqA12 GLU 323 HB3 -1.32 0.10 0.06 -0.04 1.99 0.79 2roqA12 GLU 323 HG2 -0.23 -0.10 0.09 -0.04 2.34 2.06 2roqA12 GLU 323 HG3 -0.14 0.01 -0.25 -0.04 2.34 1.91 2roqA12 LYS 324 H -0.15 0.15 -0.34 -0.55 8.42 7.54 2roqA12 LYS 324 HA -0.06 0.03 0.44 -0.75 4.32 3.98 2roqA12 LYS 324 HB2 -0.06 0.09 0.31 -0.04 1.87 2.17 2roqA12 LYS 324 HB3 -0.02 -0.08 -0.03 -0.04 1.79 1.62 2roqA12 LYS 324 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.43 2roqA12 LYS 324 HG3 -0.04 0.05 0.10 -0.04 1.46 1.53 2roqA12 LYS 324 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 2roqA12 LYS 324 HD3 0.01 -0.08 0.00 -0.04 1.68 1.57 2roqA12 LYS 324 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 2roqA12 LYS 324 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2roqA12 ILE 325 H -0.05 0.48 -0.34 -0.55 8.25 7.80 2roqA12 ILE 325 HA -0.15 0.07 0.69 -0.75 4.18 4.04 2roqA12 ILE 325 HB 0.01 -0.08 0.06 -0.04 1.89 1.83 2roqA12 ILE 325 HG12 0.07 0.04 -0.07 -0.04 1.49 1.49 2roqA12 ILE 325 HG13 0.07 0.18 -0.05 -0.04 1.21 1.36 2roqA12 ILE 325 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 2roqA12 ILE 325 HD13 0.25 -0.03 -0.04 -0.04 0.88 1.02 2roqA12 GLY 326 H -0.06 0.37 -0.40 -0.55 8.43 7.80 2roqA12 GLY 326 HA2 -0.02 0.26 0.71 -0.51 4.01 4.45 2roqA12 GLY 326 HA3 -0.03 0.17 0.36 -0.51 4.01 4.00 2roqA12 PRO 327 HA -0.05 0.12 0.45 -0.51 4.44 4.45 2roqA12 PRO 327 HB2 -0.03 0.01 0.07 -0.04 2.28 2.29 2roqA12 PRO 327 HB3 -0.03 0.07 0.14 -0.04 2.02 2.17 2roqA12 PRO 327 HG2 -0.04 0.02 0.04 -0.04 2.03 2.02 2roqA12 PRO 327 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2roqA12 PRO 327 HD2 -0.05 0.04 0.24 -0.04 3.68 3.87 2roqA12 PRO 327 HD3 -0.03 0.23 0.21 -0.04 3.65 4.02 2roqA12 ILE 328 H -0.09 0.12 -0.69 -0.55 8.25 7.03 2roqA12 ILE 328 HA -0.07 0.15 0.71 -0.75 4.18 4.22 2roqA12 ILE 328 HB -0.28 0.01 0.01 -0.04 1.89 1.59 2roqA12 ILE 328 HG12 -0.44 0.05 -0.05 -0.04 1.49 1.02 2roqA12 ILE 328 HG13 -0.16 -0.06 -0.26 -0.04 1.21 0.69 2roqA12 ILE 328 HG23 -0.21 0.04 -0.05 -0.04 0.93 0.66 2roqA12 ILE 328 HD13 -0.27 0.00 -0.29 -0.04 0.88 0.29 2roqA12 ILE 329 H -0.08 0.29 -0.38 -0.55 8.25 7.54 2roqA12 ILE 329 HA -0.06 0.04 0.42 -0.75 4.18 3.83 2roqA12 ILE 329 HB 0.01 0.27 0.13 -0.04 1.89 2.26 2roqA12 ILE 329 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.38 2roqA12 ILE 329 HG13 -0.04 -0.09 0.08 -0.04 1.21 1.13 2roqA12 ILE 329 HG23 -0.07 0.02 0.02 -0.04 0.93 0.85 2roqA12 ILE 329 HD13 0.17 0.00 -0.00 -0.04 0.88 1.01 2roqA12 ARG 330 H -0.08 0.15 -0.53 -0.55 8.46 7.44 2roqA12 ARG 330 HA -0.12 0.16 0.47 -0.75 4.34 4.09 2roqA12 ARG 330 HB2 -0.08 0.08 0.07 -0.04 1.90 1.92 2roqA12 ARG 330 HB3 -0.08 -0.03 -0.03 -0.04 1.80 1.61 2roqA12 ARG 330 HG2 -0.10 -0.02 -0.02 -0.04 1.67 1.49 2roqA12 ARG 330 HG3 -0.15 0.04 -0.04 -0.04 1.67 1.48 2roqA12 ARG 330 HD2 -0.10 0.13 -0.03 -0.04 3.22 3.18 2roqA12 ARG 330 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 2roqA12 ALA 331 H -0.06 0.28 -0.07 -0.55 8.40 8.00 2roqA12 ALA 331 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 2roqA12 ALA 331 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2roqA12 THR 332 H -0.03 0.35 -0.34 -0.55 8.28 7.72 2roqA12 THR 332 HA 0.02 0.07 0.38 -0.75 4.39 4.10 2roqA12 THR 332 HB -0.05 0.04 0.05 -0.04 4.32 4.32 2roqA12 THR 332 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 2roqA12 LEU 333 H -0.05 0.33 -0.41 -0.55 8.37 7.69 2roqA12 LEU 333 HA -0.03 0.05 0.48 -0.75 4.35 4.10 2roqA12 LEU 333 HB2 -0.09 0.19 0.23 -0.04 1.64 1.93 2roqA12 LEU 333 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 2roqA12 LEU 333 HG -0.17 0.01 0.09 -0.04 1.64 1.54 2roqA12 LEU 333 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2roqA12 LEU 333 HD23 -0.39 -0.03 -0.02 -0.04 0.89 0.42 2roqA12 ASN 334 H 0.00 0.38 -0.33 -0.55 8.53 8.04 2roqA12 ASN 334 HA 0.07 0.09 0.60 -0.75 4.76 4.76 2roqA12 ASN 334 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 2roqA12 ASN 334 HB3 0.06 -0.01 -0.06 -0.04 2.79 2.74 2roqA12 ASN 334 HD21 0.03 -0.18 -0.12 -0.04 7.03 6.72 2roqA12 ASN 334 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 2roqA12 ARG 335 H 0.06 0.25 -0.25 -0.55 8.46 7.96 2roqA12 ARG 335 HA 0.13 0.34 0.67 -0.75 4.34 4.73 2roqA12 ARG 335 HB2 0.09 -0.07 0.02 -0.04 1.90 1.89 2roqA12 ARG 335 HB3 0.08 0.06 0.12 -0.04 1.80 2.01 2roqA12 ARG 335 HG2 0.05 -0.15 -0.01 -0.04 1.67 1.52 2roqA12 ARG 335 HG3 0.07 0.24 0.01 -0.04 1.67 1.95 2roqA12 ARG 335 HD2 0.09 0.05 -0.24 -0.04 3.22 3.07 2roqA12 ARG 335 HD3 0.06 -0.08 -0.11 -0.04 3.22 3.05 2roqA12 LEU 336 H 0.09 0.14 -0.23 -0.55 8.37 7.82 2roqA12 LEU 336 HA 0.12 0.14 0.72 -0.75 4.35 4.57 2roqA12 LEU 336 HB2 0.17 0.07 0.06 -0.04 1.64 1.89 2roqA12 LEU 336 HB3 0.12 -0.08 0.02 -0.04 1.64 1.66 2roqA12 LEU 336 HG 0.08 -0.04 0.24 -0.04 1.64 1.89 2roqA12 LEU 336 HD13 0.23 0.05 -0.17 -0.04 0.93 1.01 2roqA12 LEU 336 HD23 0.03 -0.06 -0.14 -0.04 0.89 0.69 2roqA12 GLU 337 H 0.14 0.14 -0.21 -0.55 8.60 8.12 2roqA12 GLU 337 HA 0.18 0.08 0.55 -0.75 4.29 4.35 2roqA12 GLU 337 HB2 0.21 -0.09 0.10 -0.04 2.09 2.26 2roqA12 GLU 337 HB3 0.19 0.12 0.18 -0.04 1.99 2.44 2roqA12 GLU 337 HG2 0.10 -0.03 0.09 -0.04 2.34 2.47 2roqA12 GLU 337 HG3 0.15 0.02 0.05 -0.04 2.34 2.52 2roqA12 HIS 338 H 0.18 0.18 -0.42 -0.55 8.41 7.81 2roqA12 HIS 338 HA -0.05 0.15 0.63 -0.75 4.63 4.61 2roqA12 HIS 338 HB2 0.05 -0.00 -0.16 -0.04 3.26 3.11 2roqA12 HIS 338 HB3 0.07 -0.04 -0.02 -0.04 3.20 3.17 2roqA12 HIS 338 HD2 -0.08 -0.02 -0.03 -0.04 6.97 6.79 2roqA12 HIS 338 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.66 2roqA12 HIS 339 H -0.39 0.11 0.05 -0.55 8.41 7.63 2roqA12 HIS 339 HA 0.09 0.26 0.74 -0.75 4.63 4.97 2roqA12 HIS 339 HB2 0.05 -0.02 0.21 -0.04 3.26 3.47 2roqA12 HIS 339 HB3 -0.00 0.02 0.06 -0.04 3.20 3.23 2roqA12 HIS 339 HD2 -0.04 0.01 0.03 -0.04 6.97 6.92 2roqA12 HIS 339 HE1 0.09 -0.01 -0.02 -0.04 7.75 7.76 2roqA12 HIS 340 H 0.30 0.43 -0.52 -0.55 8.41 8.08 2roqA12 HIS 340 HA 0.14 0.08 0.58 -0.75 4.63 4.67 2roqA12 HIS 340 HB2 0.25 0.03 -0.28 -0.04 3.26 3.22 2roqA12 HIS 340 HB3 0.16 -0.01 -0.16 -0.04 3.20 3.14 2roqA12 HIS 340 HD2 -0.02 0.01 0.11 -0.04 6.97 7.03 2roqA12 HIS 340 HE1 -0.03 0.05 0.06 -0.04 7.75 7.78 2roqA12 HIS 341 H -0.92 0.20 0.13 -0.55 8.41 7.27 2roqA12 HIS 341 HA -0.06 0.20 0.76 -0.75 4.63 4.77 2roqA12 HIS 341 HB2 -0.04 -0.08 0.05 -0.04 3.26 3.15 2roqA12 HIS 341 HB3 -0.04 0.07 -0.13 -0.04 3.20 3.06 2roqA12 HIS 341 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.86 2roqA12 HIS 341 HE1 -0.10 -0.02 -0.04 -0.04 7.75 7.54 2roqA12 HIS 342 H 0.05 0.09 0.05 -0.55 8.41 8.06 2roqA12 HIS 342 HA -0.17 -0.06 0.37 -0.75 4.63 4.02 2roqA12 HIS 342 HB2 -0.03 -0.05 -0.34 -0.04 3.26 2.80 2roqA12 HIS 342 HB3 -0.28 0.10 0.23 -0.04 3.20 3.22 2roqA12 HIS 342 HD2 -0.71 0.02 -0.08 -0.04 6.97 6.16 2roqA12 HIS 342 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 2roqA12 HIS 343 H -0.05 0.07 -0.04 -0.55 8.41 7.84 2roqA12 HIS 343 HA -0.01 0.03 0.12 -0.75 4.63 4.02 2roqA12 HIS 343 HB2 0.10 0.23 -0.04 -0.04 3.26 3.51 2roqA12 HIS 343 HB3 0.03 0.00 0.02 -0.04 3.20 3.22 2roqA12 HIS 343 HD2 -0.10 -0.01 -0.00 -0.04 6.97 6.80 2roqA12 HIS 343 HE1 0.10 0.00 -0.04 -0.04 7.75 7.77