============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 15 1.000 2.912 8.941 -11.643 -99.200 -91.000 PHE 21 1.000 19.207 11.835 -5.487 -99.200 -91.000 TYR 36 0.840 16.061 15.923 -29.098 -99.200 -91.000 TYR 52 0.840 3.558 7.156 -29.708 -99.200 -91.000 PHE 54 1.000 9.676 11.725 -24.153 -99.200 -91.000 TYR 68 0.840 14.901 14.202 -13.188 -99.200 -91.000 TYR 82 0.840 18.044 6.285 -5.215 -99.200 -91.000 TYR 83 0.840 13.093 -2.088 -6.227 -99.200 -91.000 PHE 86 1.000 14.364 -5.162 -1.618 -99.200 -91.000 TYR 89 0.840 20.178 -1.135 -12.373 -99.200 -91.000 TYR 104 0.840 19.900 7.901 -21.782 -99.200 -91.000 TYR 126 0.840 14.442 -1.171 -23.855 -99.200 -91.000 PHE 138 1.000 25.145 6.746 -7.459 -99.200 -91.000 HIS 143 0.900 10.332 0.977 -7.045 -99.200 -91.000 TYR 144 0.840 12.703 1.977 -14.217 -99.200 -91.000 PHE 146 1.000 6.620 3.095 -17.269 -99.200 -91.000 HIS 166 0.900 4.601 -7.192 -8.517 -99.200 -91.000 TYR 179 0.840 2.276 -3.259 -5.975 -99.200 -91.000 TRP 181 1.040 7.711 -6.531 2.842 -99.200 -91.000 TRP6 181 1.020 7.253 -4.459 3.914 -99.200 -91.000 HIS 182 0.900 6.507 -0.860 -0.019 -99.200 -91.000 TYR 189 0.840 0.293 -0.603 9.130 -99.200 -91.000 PHE 210 1.000 -5.489 12.821 24.308 -99.200 -91.000 PHE 223 1.000 8.571 12.702 6.400 -99.200 -91.000 PHE 229 1.000 2.748 0.909 -1.262 -99.200 -91.000 TYR 234 0.840 -4.485 1.737 4.777 -99.200 -91.000 TRP 235 1.040 -3.396 10.068 4.994 -99.200 -91.000 TRP6 235 1.020 -4.836 8.940 6.545 -99.200 -91.000 TYR 238 0.840 -10.398 5.059 4.427 -99.200 -91.000 PHE 253 1.000 0.876 18.738 -6.952 -99.200 -91.000 HIS 254 0.900 -5.083 19.601 -0.287 -99.200 -91.000 TYR 275 0.840 16.054 19.312 -0.537 -99.200 -91.000 TYR 278 0.840 10.373 17.039 -9.432 -99.200 -91.000 TYR 289 0.840 5.515 17.447 -15.446 -99.200 -91.000 TYR 290 0.840 -1.751 20.402 -14.098 -99.200 -91.000 PHE 291 1.000 7.324 23.218 -12.413 -99.200 -91.000 TYR 294 0.840 12.117 22.718 1.038 -99.200 -91.000 PHE 317 1.000 7.907 25.278 -21.127 -99.200 -91.000 TRP 319 1.040 12.538 23.173 -11.674 -99.200 -91.000 TRP6 319 1.020 13.698 21.928 -10.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2quyB1 CYS 1 HA -0.03 -0.10 0.17 -0.75 4.58 3.88 2quyB1 CYS 1 HB2 0.08 -0.06 0.01 -0.04 2.97 2.95 2quyB1 CYS 1 HB3 -0.00 0.31 0.22 -0.04 2.97 3.46 2quyB1 SER 2 H -0.02 0.19 0.30 -0.55 8.46 8.38 2quyB1 SER 2 HA 0.02 0.20 0.97 -0.75 4.49 4.93 2quyB1 SER 2 HB2 -0.01 -0.08 0.03 -0.04 3.95 3.85 2quyB1 SER 2 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2quyB1 SER 3 H -0.04 0.42 0.35 -0.55 8.46 8.64 2quyB1 SER 3 HA -0.15 0.23 0.93 -0.75 4.49 4.74 2quyB1 SER 3 HB2 -0.10 0.02 0.11 -0.04 3.95 3.95 2quyB1 SER 3 HB3 0.03 -0.00 -0.14 -0.04 3.93 3.77 2quyB1 LEU 4 H -0.27 0.55 0.39 -0.55 8.37 8.49 2quyB1 LEU 4 HA 0.00 0.15 0.47 -0.75 4.35 4.21 2quyB1 LEU 4 HB2 -0.05 0.23 0.27 -0.04 1.64 2.05 2quyB1 LEU 4 HB3 -0.08 -0.01 -0.05 -0.04 1.64 1.45 2quyB1 LEU 4 HG -0.05 -0.07 -0.33 -0.04 1.64 1.15 2quyB1 LEU 4 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.83 2quyB1 LEU 4 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2quyB1 SER 5 H 0.07 0.56 0.33 -0.55 8.46 8.87 2quyB1 SER 5 HA 0.09 0.15 0.96 -0.75 4.49 4.95 2quyB1 SER 5 HB2 0.11 0.07 0.15 -0.04 3.95 4.23 2quyB1 SER 5 HB3 0.26 -0.13 0.07 -0.04 3.93 4.09 2quyB1 ILE 6 H 0.03 0.46 0.35 -0.55 8.25 8.53 2quyB1 ILE 6 HA 0.00 0.24 0.63 -0.75 4.18 4.30 2quyB1 ILE 6 HB -0.01 0.03 0.09 -0.04 1.89 1.96 2quyB1 ILE 6 HG12 -0.03 -0.03 -0.07 -0.04 1.49 1.32 2quyB1 ILE 6 HG13 -0.02 -0.11 -0.38 -0.04 1.21 0.67 2quyB1 ILE 6 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.75 2quyB1 ILE 6 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.70 2quyB1 ARG 7 H -0.00 0.31 0.20 -0.55 8.46 8.41 2quyB1 ARG 7 HA 0.00 0.27 1.06 -0.75 4.34 4.92 2quyB1 ARG 7 HB2 0.01 0.01 -0.02 -0.04 1.90 1.85 2quyB1 ARG 7 HB3 -0.00 0.01 0.11 -0.04 1.80 1.88 2quyB1 ARG 7 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 2quyB1 ARG 7 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 2quyB1 ARG 7 HD2 0.01 -0.01 -0.54 -0.04 3.22 2.64 2quyB1 ARG 7 HD3 0.01 0.00 -0.14 -0.04 3.22 3.06 2quyB1 THR 8 H -0.01 0.52 0.23 -0.55 8.28 8.48 2quyB1 THR 8 HA -0.02 0.24 0.70 -0.75 4.39 4.56 2quyB1 THR 8 HB -0.02 -0.02 -0.21 -0.04 4.32 4.04 2quyB1 THR 8 HG23 -0.03 0.01 -0.26 -0.04 1.22 0.90 2quyB1 THR 9 H -0.01 0.60 0.25 -0.55 8.28 8.57 2quyB1 THR 9 HA -0.00 0.13 0.47 -0.75 4.39 4.23 2quyB1 THR 9 HB -0.01 0.02 0.18 -0.04 4.32 4.48 2quyB1 THR 9 HG23 -0.00 0.00 0.02 -0.04 1.22 1.19 2quyB1 ASP 10 H -0.01 0.07 -0.22 -0.55 8.40 7.69 2quyB1 ASP 10 HA -0.00 0.25 0.77 -0.75 4.63 4.89 2quyB1 ASP 10 HB2 -0.00 0.02 0.17 -0.04 2.71 2.86 2quyB1 ASP 10 HB3 -0.00 0.08 0.11 -0.04 2.70 2.84 2quyB1 ASP 11 H -0.00 0.40 -0.65 -0.55 8.40 7.60 2quyB1 ASP 11 HA 0.00 0.14 0.21 -0.75 4.63 4.23 2quyB1 ASP 11 HB2 0.00 0.01 -0.34 -0.04 2.71 2.34 2quyB1 ASP 11 HB3 0.00 0.08 0.04 -0.04 2.70 2.78 2quyB1 LYS 12 H -0.00 -0.04 -0.12 -0.55 8.42 7.70 2quyB1 LYS 12 HA 0.01 0.26 1.00 -0.75 4.32 4.83 2quyB1 LYS 12 HB2 -0.00 -0.12 -0.06 -0.04 1.87 1.65 2quyB1 LYS 12 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2quyB1 LYS 12 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 2quyB1 LYS 12 HG3 0.01 0.21 -0.29 -0.04 1.46 1.34 2quyB1 LYS 12 HD2 0.00 -0.15 -0.06 -0.04 1.69 1.44 2quyB1 LYS 12 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 2quyB1 LYS 12 HE2 0.01 0.07 -0.03 -0.04 2.99 3.00 2quyB1 LYS 12 HE3 0.01 0.09 -0.02 -0.04 2.99 3.03 2quyB1 SER 13 H 0.02 0.12 0.24 -0.55 8.46 8.30 2quyB1 SER 13 HA 0.02 0.35 1.07 -0.75 4.49 5.17 2quyB1 SER 13 HB2 0.03 -0.08 0.19 -0.04 3.95 4.06 2quyB1 SER 13 HB3 0.05 0.07 0.00 -0.04 3.93 4.01 2quyB1 LEU 14 H 0.03 0.70 0.40 -0.55 8.37 8.96 2quyB1 LEU 14 HA 0.08 0.23 1.15 -0.75 4.35 5.06 2quyB1 LEU 14 HB2 -0.03 -0.02 -0.00 -0.04 1.64 1.55 2quyB1 LEU 14 HB3 -0.03 0.05 0.03 -0.04 1.64 1.65 2quyB1 LEU 14 HG 0.02 0.01 0.02 -0.04 1.64 1.65 2quyB1 LEU 14 HD13 -0.03 -0.06 -0.36 -0.04 0.93 0.44 2quyB1 LEU 14 HD23 -0.14 -0.03 -0.18 -0.04 0.89 0.50 2quyB1 PHE 15 H 0.16 0.48 0.41 -0.55 8.34 8.84 2quyB1 PHE 15 HA 0.01 0.29 1.12 -0.75 4.62 5.28 2quyB1 PHE 15 HB2 0.03 0.01 -0.13 -0.04 3.15 3.01 2quyB1 PHE 15 HB3 0.06 -0.07 0.01 -0.04 3.06 3.01 2quyB1 PHE 15 HD2 0.05 -0.04 -0.26 -0.04 7.28 6.98 2quyB1 PHE 15 HE2 0.03 -0.02 -0.26 -0.04 7.38 7.08 2quyB1 PHE 15 HZ -0.01 0.02 -0.23 -0.04 7.32 7.05 2quyB1 ALA 16 H -0.73 0.78 0.43 -0.55 8.40 8.34 2quyB1 ALA 16 HA -0.28 0.14 0.99 -0.75 4.34 4.44 2quyB1 ALA 16 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.33 2quyB1 ARG 17 H -0.07 0.54 0.40 -0.55 8.46 8.78 2quyB1 ARG 17 HA -0.16 0.32 1.11 -0.75 4.34 4.85 2quyB1 ARG 17 HB2 -0.02 0.19 0.12 -0.04 1.90 2.15 2quyB1 ARG 17 HB3 -0.12 -0.04 -0.16 -0.04 1.80 1.44 2quyB1 ARG 17 HG2 0.23 -0.01 -0.12 -0.04 1.67 1.73 2quyB1 ARG 17 HG3 0.11 -0.11 -0.00 -0.04 1.67 1.63 2quyB1 ARG 17 HD2 0.24 -0.11 -0.20 -0.04 3.22 3.11 2quyB1 ARG 17 HD3 -0.11 -0.10 -0.65 -0.04 3.22 2.32 2quyB1 THR 18 H -0.08 0.50 0.38 -0.55 8.28 8.53 2quyB1 THR 18 HA -0.20 0.21 1.05 -0.75 4.39 4.70 2quyB1 THR 18 HB -0.13 -0.01 -0.01 -0.04 4.32 4.13 2quyB1 THR 18 HG23 -0.09 0.03 -0.07 -0.04 1.22 1.05 2quyB1 MET 19 H -0.47 0.60 0.30 -0.55 8.47 8.35 2quyB1 MET 19 HA -0.23 0.19 0.91 -0.75 4.52 4.64 2quyB1 MET 19 HB2 -0.85 0.03 0.00 -0.04 2.15 1.29 2quyB1 MET 19 HB3 -1.04 -0.13 0.23 -0.04 2.03 1.04 2quyB1 MET 19 HG2 -0.10 -0.03 -0.04 -0.04 2.63 2.41 2quyB1 MET 19 HG3 -0.20 -0.04 -0.30 -0.04 2.56 1.98 2quyB1 MET 19 HE3 -0.27 0.00 -0.01 -0.04 2.10 1.78 2quyB1 ASP 20 H -0.10 0.31 0.16 -0.55 8.40 8.23 2quyB1 ASP 20 HA -0.18 0.31 0.91 -0.75 4.63 4.92 2quyB1 ASP 20 HB2 -0.05 0.10 0.11 -0.04 2.71 2.83 2quyB1 ASP 20 HB3 -0.10 -0.03 -0.13 -0.04 2.70 2.40 2quyB1 PHE 21 H -0.27 0.55 0.42 -0.55 8.34 8.49 2quyB1 PHE 21 HA -0.22 0.12 0.63 -0.75 4.62 4.39 2quyB1 PHE 21 HB2 -0.20 0.01 -0.31 -0.04 3.15 2.61 2quyB1 PHE 21 HB3 -0.18 0.11 0.09 -0.04 3.06 3.05 2quyB1 PHE 21 HD2 -0.20 0.20 0.19 -0.04 7.28 7.43 2quyB1 PHE 21 HE2 -0.33 0.00 0.02 -0.04 7.38 7.04 2quyB1 PHE 21 HZ 0.10 -0.01 0.01 -0.04 7.32 7.37 2quyB1 THR 22 H -0.83 0.13 0.20 -0.55 8.28 7.23 2quyB1 THR 22 HA -0.07 0.52 0.92 -0.75 4.39 5.01 2quyB1 THR 22 HB -0.12 -0.03 0.08 -0.04 4.32 4.20 2quyB1 THR 22 HG23 -0.26 -0.01 -0.26 -0.04 1.22 0.64 2quyB1 MET 23 H 0.18 0.22 0.05 -0.55 8.47 8.37 2quyB1 MET 23 HA 0.13 0.14 0.59 -0.75 4.52 4.62 2quyB1 MET 23 HB2 0.11 -0.01 0.04 -0.04 2.15 2.24 2quyB1 MET 23 HB3 0.07 0.08 -0.20 -0.04 2.03 1.94 2quyB1 MET 23 HG2 0.28 -0.07 -0.10 -0.04 2.63 2.70 2quyB1 MET 23 HG3 0.29 0.01 -0.31 -0.04 2.56 2.51 2quyB1 MET 23 HE3 0.07 -0.01 -0.18 -0.04 2.10 1.94 2quyB1 GLU 24 H 0.13 0.17 0.01 -0.55 8.60 8.36 2quyB1 GLU 24 HA 0.14 0.24 0.94 -0.75 4.29 4.86 2quyB1 GLU 24 HB2 0.24 0.00 -0.14 -0.04 2.09 2.15 2quyB1 GLU 24 HB3 0.18 -0.03 0.12 -0.04 1.99 2.22 2quyB1 GLU 24 HG2 0.09 0.16 -0.16 -0.04 2.34 2.39 2quyB1 GLU 24 HG3 0.45 -0.00 -0.01 -0.04 2.34 2.73 2quyB1 PRO 25 HA 0.01 0.04 0.52 -0.51 4.44 4.50 2quyB1 PRO 25 HB2 0.00 0.06 -0.07 -0.04 2.28 2.23 2quyB1 PRO 25 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 2quyB1 PRO 25 HG2 -0.00 0.03 -0.05 -0.04 2.03 1.97 2quyB1 PRO 25 HG3 -0.05 0.01 -0.03 -0.04 2.03 1.92 2quyB1 PRO 25 HD2 0.05 0.22 0.12 -0.04 3.68 4.03 2quyB1 PRO 25 HD3 0.10 0.07 -0.22 -0.04 3.65 3.56 2quyB1 ASP 26 H -0.05 0.08 0.15 -0.55 8.40 8.03 2quyB1 ASP 26 HA -0.21 0.05 0.44 -0.75 4.63 4.16 2quyB1 ASP 26 HB2 -0.08 0.03 0.15 -0.04 2.71 2.77 2quyB1 ASP 26 HB3 -0.08 -0.06 0.17 -0.04 2.70 2.68 2quyB1 SER 27 H -0.59 0.24 0.31 -0.55 8.46 7.88 2quyB1 SER 27 HA -0.23 0.28 0.84 -0.75 4.49 4.63 2quyB1 SER 27 HB2 -0.76 -0.05 0.03 -0.04 3.95 3.13 2quyB1 SER 27 HB3 0.02 -0.04 0.05 -0.04 3.93 3.91 2quyB1 LYS 28 H -0.30 0.61 0.42 -0.55 8.42 8.60 2quyB1 LYS 28 HA -0.50 0.03 0.57 -0.75 4.32 3.67 2quyB1 LYS 28 HB2 -0.12 0.24 0.08 -0.04 1.87 2.02 2quyB1 LYS 28 HB3 -0.30 0.01 -0.15 -0.04 1.79 1.31 2quyB1 LYS 28 HG2 -0.21 -0.02 -0.23 -0.04 1.46 0.97 2quyB1 LYS 28 HG3 -0.14 0.16 -0.38 -0.04 1.46 1.06 2quyB1 LYS 28 HD2 -0.14 0.01 -0.20 -0.04 1.69 1.32 2quyB1 LYS 28 HD3 -0.14 -0.01 -0.20 -0.04 1.68 1.28 2quyB1 LYS 28 HE2 -0.22 -0.01 -0.37 -0.04 2.99 2.35 2quyB1 LYS 28 HE3 -0.16 -0.10 -0.17 -0.04 2.99 2.52 2quyB1 VAL 29 H 0.01 0.53 0.27 -0.55 8.24 8.51 2quyB1 VAL 29 HA -0.19 0.20 0.84 -0.75 4.13 4.23 2quyB1 VAL 29 HB 0.20 -0.05 0.13 -0.04 2.12 2.37 2quyB1 VAL 29 HG13 -0.09 -0.00 -0.19 -0.04 0.97 0.64 2quyB1 VAL 29 HG23 -0.16 -0.00 -0.12 -0.04 0.95 0.62 2quyB1 ILE 30 H -0.19 0.79 0.39 -0.55 8.25 8.70 2quyB1 ILE 30 HA -0.10 0.22 0.93 -0.75 4.18 4.47 2quyB1 ILE 30 HB -0.17 -0.04 -0.08 -0.04 1.89 1.56 2quyB1 ILE 30 HG12 -0.16 0.02 -0.33 -0.04 1.49 0.98 2quyB1 ILE 30 HG13 -0.18 -0.00 -0.51 -0.04 1.21 0.48 2quyB1 ILE 30 HG23 -0.23 -0.01 -0.39 -0.04 0.93 0.25 2quyB1 ILE 30 HD13 -0.18 -0.01 -0.46 -0.04 0.88 0.18 2quyB1 ILE 31 H -0.08 0.84 0.32 -0.55 8.25 8.77 2quyB1 ILE 31 HA -0.16 0.28 1.02 -0.75 4.18 4.56 2quyB1 ILE 31 HB -0.03 -0.04 0.22 -0.04 1.89 1.99 2quyB1 ILE 31 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 2quyB1 ILE 31 HG13 0.15 -0.05 -0.18 -0.04 1.21 1.09 2quyB1 ILE 31 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.63 2quyB1 ILE 31 HD13 0.13 -0.00 -0.11 -0.04 0.88 0.86 2quyB1 VAL 32 H -0.54 0.65 0.22 -0.55 8.24 8.03 2quyB1 VAL 32 HA -0.53 0.14 0.79 -0.75 4.13 3.78 2quyB1 VAL 32 HB -1.78 -0.06 0.13 -0.04 2.12 0.36 2quyB1 VAL 32 HG13 -0.39 0.05 -0.08 -0.04 0.97 0.52 2quyB1 VAL 32 HG23 -0.52 -0.01 -0.16 -0.04 0.95 0.22 2quyB1 PRO 33 HA -0.07 -0.04 0.55 -0.51 4.44 4.37 2quyB1 PRO 33 HB2 0.01 0.24 -0.12 -0.04 2.28 2.37 2quyB1 PRO 33 HB3 -0.04 -0.10 -0.02 -0.04 2.02 1.82 2quyB1 PRO 33 HG2 0.13 0.04 -0.22 -0.04 2.03 1.94 2quyB1 PRO 33 HG3 0.01 0.09 -0.42 -0.04 2.03 1.67 2quyB1 PRO 33 HD2 -0.50 0.01 0.08 -0.04 3.68 3.23 2quyB1 PRO 33 HD3 -0.27 0.19 0.03 -0.04 3.65 3.55 2quyB1 ARG 34 H 0.02 0.42 0.28 -0.55 8.46 8.63 2quyB1 ARG 34 HA 0.06 0.05 0.12 -0.75 4.34 3.82 2quyB1 ARG 34 HB2 0.03 -0.01 0.03 -0.04 1.90 1.91 2quyB1 ARG 34 HB3 0.03 0.08 -0.01 -0.04 1.80 1.86 2quyB1 ARG 34 HG2 0.10 -0.03 0.12 -0.04 1.67 1.82 2quyB1 ARG 34 HG3 0.06 -0.03 0.20 -0.04 1.67 1.85 2quyB1 ARG 34 HD2 0.04 -0.03 -0.10 -0.04 3.22 3.09 2quyB1 ARG 34 HD3 0.05 0.04 0.03 -0.04 3.22 3.29 2quyB1 ASN 35 H 0.04 0.68 0.22 -0.55 8.53 8.92 2quyB1 ASN 35 HA 0.01 -0.12 0.28 -0.75 4.76 4.17 2quyB1 ASN 35 HB2 0.01 0.19 0.01 -0.04 2.88 3.04 2quyB1 ASN 35 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.77 2quyB1 ASN 35 HD21 -0.00 -0.04 -0.09 -0.04 7.03 6.85 2quyB1 ASN 35 HD22 0.00 0.08 -0.17 -0.04 7.74 7.62 2quyB1 TYR 36 H 0.14 0.23 -0.39 -0.55 8.29 7.73 2quyB1 TYR 36 HA -0.04 0.15 0.46 -0.75 4.56 4.38 2quyB1 TYR 36 HB2 -0.07 0.18 -0.07 -0.04 3.06 3.06 2quyB1 TYR 36 HB3 -0.05 -0.11 0.01 -0.04 2.98 2.78 2quyB1 TYR 36 HD2 -0.05 0.15 -0.13 -0.04 7.15 7.08 2quyB1 TYR 36 HE2 -0.05 -0.05 0.10 -0.04 6.85 6.81 2quyB1 GLY 37 H 0.11 -0.08 -0.06 -0.55 8.43 7.86 2quyB1 GLY 37 HA2 -0.00 0.07 0.23 -0.51 4.01 3.80 2quyB1 GLY 37 HA3 -0.08 0.17 0.45 -0.51 4.01 4.04 2quyB1 ILE 38 H -0.02 0.58 0.13 -0.55 8.25 8.39 2quyB1 ILE 38 HA -0.05 0.15 0.85 -0.75 4.18 4.37 2quyB1 ILE 38 HB -0.03 -0.01 -0.00 -0.04 1.89 1.81 2quyB1 ILE 38 HG12 0.14 -0.15 -0.34 -0.04 1.49 1.10 2quyB1 ILE 38 HG13 0.19 0.04 -0.24 -0.04 1.21 1.16 2quyB1 ILE 38 HG23 -0.17 0.07 -0.12 -0.04 0.93 0.67 2quyB1 ILE 38 HD13 0.21 0.09 -0.16 -0.04 0.88 0.98 2quyB1 ARG 39 H -0.29 0.11 0.04 -0.55 8.46 7.76 2quyB1 ARG 39 HA -0.17 0.24 0.63 -0.75 4.34 4.29 2quyB1 ARG 39 HB2 -0.57 -0.12 -0.04 -0.04 1.90 1.13 2quyB1 ARG 39 HB3 -0.20 0.01 -0.17 -0.04 1.80 1.39 2quyB1 ARG 39 HG2 -0.11 -0.02 -0.06 -0.04 1.67 1.44 2quyB1 ARG 39 HG3 -0.04 -0.10 -0.05 -0.04 1.67 1.44 2quyB1 ARG 39 HD2 -0.04 0.29 0.10 -0.04 3.22 3.53 2quyB1 ARG 39 HD3 -0.07 0.17 -0.22 -0.04 3.22 3.06 2quyB1 LEU 40 H -0.12 0.30 0.21 -0.55 8.37 8.21 2quyB1 LEU 40 HA -0.16 0.15 0.80 -0.75 4.35 4.39 2quyB1 LEU 40 HB2 -0.06 -0.06 0.13 -0.04 1.64 1.61 2quyB1 LEU 40 HB3 -0.11 0.22 0.12 -0.04 1.64 1.82 2quyB1 LEU 40 HG -0.08 -0.00 -0.09 -0.04 1.64 1.43 2quyB1 LEU 40 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 2quyB1 LEU 40 HD23 -0.20 0.02 -0.06 -0.04 0.89 0.60 2quyB1 LEU 41 H -0.03 0.28 0.14 -0.55 8.37 8.22 2quyB1 LEU 41 HA 0.12 0.10 0.85 -0.75 4.35 4.66 2quyB1 LEU 41 HB2 0.01 0.03 -0.00 -0.04 1.64 1.64 2quyB1 LEU 41 HB3 0.03 -0.13 -0.04 -0.04 1.64 1.46 2quyB1 LEU 41 HG -0.01 0.14 -0.53 -0.04 1.64 1.20 2quyB1 LEU 41 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2quyB1 LEU 41 HD23 -0.00 -0.00 -0.21 -0.04 0.89 0.64 2quyB1 GLU 42 H 0.09 0.15 0.12 -0.55 8.60 8.42 2quyB1 GLU 42 HA 0.11 0.16 0.58 -0.75 4.29 4.38 2quyB1 GLU 42 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 2quyB1 GLU 42 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 2quyB1 GLU 42 HG2 0.09 -0.00 0.01 -0.04 2.34 2.39 2quyB1 GLU 42 HG3 0.00 -0.03 0.07 -0.04 2.34 2.33 2quyB1 LYS 43 H 0.03 0.00 -0.10 -0.55 8.42 7.80 2quyB1 LYS 43 HA 0.02 0.20 0.59 -0.75 4.32 4.37 2quyB1 LYS 43 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 2quyB1 LYS 43 HB3 0.01 0.04 0.11 -0.04 1.79 1.92 2quyB1 LYS 43 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 2quyB1 LYS 43 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 2quyB1 LYS 43 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2quyB1 LYS 43 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2quyB1 LYS 43 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 2quyB1 LYS 43 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 2quyB1 GLU 44 H 0.02 0.22 -0.45 -0.55 8.60 7.84 2quyB1 GLU 44 HA 0.00 0.19 0.70 -0.75 4.29 4.42 2quyB1 GLU 44 HB2 -0.00 -0.04 -0.01 -0.04 2.09 2.01 2quyB1 GLU 44 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 2quyB1 GLU 44 HG2 0.01 -0.11 -0.34 -0.04 2.34 1.85 2quyB1 GLU 44 HG3 0.00 0.01 -0.06 -0.04 2.34 2.26 2quyB1 ASN 45 H -0.01 0.12 0.08 -0.55 8.53 8.18 2quyB1 ASN 45 HA -0.01 0.19 0.23 -0.75 4.76 4.41 2quyB1 ASN 45 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.89 2quyB1 ASN 45 HB3 -0.02 0.02 -0.06 -0.04 2.79 2.69 2quyB1 ASN 45 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2quyB1 ASN 45 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 2quyB1 VAL 46 H -0.02 -0.02 -0.19 -0.55 8.24 7.46 2quyB1 VAL 46 HA -0.03 0.03 0.30 -0.75 4.13 3.68 2quyB1 VAL 46 HB -0.02 -0.07 0.06 -0.04 2.12 2.05 2quyB1 VAL 46 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.73 2quyB1 VAL 46 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2quyB1 VAL 47 H -0.04 0.18 0.19 -0.55 8.24 8.01 2quyB1 VAL 47 HA -0.08 0.15 0.62 -0.75 4.13 4.06 2quyB1 VAL 47 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 2quyB1 VAL 47 HG13 -0.08 -0.01 -0.45 -0.04 0.97 0.39 2quyB1 VAL 47 HG23 -0.07 0.06 -0.17 -0.04 0.95 0.73 2quyB1 ILE 48 H -0.06 0.80 0.10 -0.55 8.25 8.54 2quyB1 ILE 48 HA -0.02 0.12 0.75 -0.75 4.18 4.26 2quyB1 ILE 48 HB -0.02 0.06 0.07 -0.04 1.89 1.96 2quyB1 ILE 48 HG12 -0.03 -0.04 -0.17 -0.04 1.49 1.22 2quyB1 ILE 48 HG13 0.03 0.02 -0.09 -0.04 1.21 1.13 2quyB1 ILE 48 HG23 0.00 0.03 -0.15 -0.04 0.93 0.77 2quyB1 ILE 48 HD13 0.00 0.01 -0.16 -0.04 0.88 0.70 2quyB1 ASN 49 H -0.03 0.16 0.10 -0.55 8.53 8.21 2quyB1 ASN 49 HA -0.02 0.01 0.46 -0.75 4.76 4.46 2quyB1 ASN 49 HB2 -0.03 0.04 0.07 -0.04 2.88 2.91 2quyB1 ASN 49 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.75 2quyB1 ASN 49 HD21 -0.03 0.05 -0.17 -0.04 7.03 6.84 2quyB1 ASN 49 HD22 -0.05 -0.07 -0.37 -0.04 7.74 7.21 2quyB1 ASN 50 H 0.04 -0.01 0.14 -0.55 8.53 8.15 2quyB1 ASN 50 HA -0.00 0.17 0.82 -0.75 4.76 4.99 2quyB1 ASN 50 HB2 0.19 0.15 0.14 -0.04 2.88 3.32 2quyB1 ASN 50 HB3 0.15 0.02 0.04 -0.04 2.79 2.96 2quyB1 ASN 50 HD21 0.09 0.43 -0.07 -0.04 7.03 7.44 2quyB1 ASN 50 HD22 0.26 0.50 -0.09 -0.04 7.74 8.36 2quyB1 SER 51 H -0.17 0.22 0.17 -0.55 8.46 8.13 2quyB1 SER 51 HA -0.17 0.01 0.55 -0.75 4.49 4.12 2quyB1 SER 51 HB2 -1.02 0.09 0.15 -0.04 3.95 3.12 2quyB1 SER 51 HB3 -0.69 -0.06 0.04 -0.04 3.93 3.17 2quyB1 TYR 52 H -0.03 0.65 0.03 -0.55 8.29 8.38 2quyB1 TYR 52 HA 0.07 0.10 0.85 -0.75 4.56 4.82 2quyB1 TYR 52 HB2 0.10 0.17 -0.05 -0.04 3.06 3.23 2quyB1 TYR 52 HB3 0.09 -0.10 0.02 -0.04 2.98 2.95 2quyB1 TYR 52 HD2 0.02 0.05 -0.30 -0.04 7.15 6.88 2quyB1 TYR 52 HE2 -0.00 -0.01 -0.34 -0.04 6.85 6.46 2quyB1 ALA 53 H 0.19 0.05 0.20 -0.55 8.40 8.29 2quyB1 ALA 53 HA 0.03 0.37 0.63 -0.75 4.34 4.61 2quyB1 ALA 53 HB3 0.03 -0.03 0.16 -0.04 1.41 1.52 2quyB1 PHE 54 H -0.29 0.59 0.34 -0.55 8.34 8.43 2quyB1 PHE 54 HA 0.02 0.09 0.80 -0.75 4.62 4.79 2quyB1 PHE 54 HB2 0.02 0.00 -0.19 -0.04 3.15 2.94 2quyB1 PHE 54 HB3 0.05 0.05 -0.20 -0.04 3.06 2.93 2quyB1 PHE 54 HD2 0.03 0.09 -0.43 -0.04 7.28 6.93 2quyB1 PHE 54 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.18 2quyB1 PHE 54 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 2quyB1 VAL 55 H 0.15 0.67 0.38 -0.55 8.24 8.89 2quyB1 VAL 55 HA -0.10 0.38 1.10 -0.75 4.13 4.75 2quyB1 VAL 55 HB -0.02 -0.02 -0.09 -0.04 2.12 1.95 2quyB1 VAL 55 HG13 0.07 0.01 0.03 -0.04 0.97 1.04 2quyB1 VAL 55 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.59 2quyB1 GLY 56 H -0.25 0.60 0.38 -0.55 8.43 8.61 2quyB1 GLY 56 HA2 -1.43 -0.03 0.18 -0.51 4.01 2.22 2quyB1 GLY 56 HA3 -0.24 0.35 0.88 -0.51 4.01 4.49 2quyB1 MET 57 H -0.09 0.18 0.20 -0.55 8.47 8.21 2quyB1 MET 57 HA -0.23 0.23 0.95 -0.75 4.52 4.71 2quyB1 MET 57 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2quyB1 MET 57 HB3 0.22 -0.05 0.02 -0.04 2.03 2.17 2quyB1 MET 57 HG2 -0.52 -0.01 -0.10 -0.04 2.63 1.96 2quyB1 MET 57 HG3 -0.01 0.04 -0.01 -0.04 2.56 2.54 2quyB1 MET 57 HE3 -0.76 0.00 -0.15 -0.04 2.10 1.16 2quyB1 GLY 58 H -0.33 0.69 0.44 -0.55 8.43 8.69 2quyB1 GLY 58 HA2 -2.06 -0.00 0.54 -0.51 4.01 1.97 2quyB1 GLY 58 HA3 -0.57 0.20 0.57 -0.51 4.01 3.70 2quyB1 SER 59 H -0.32 0.62 0.37 -0.55 8.46 8.59 2quyB1 SER 59 HA -0.14 0.24 0.99 -0.75 4.49 4.82 2quyB1 SER 59 HB2 0.08 0.10 -0.01 -0.04 3.95 4.08 2quyB1 SER 59 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2quyB1 THR 60 H -0.09 0.24 0.08 -0.55 8.28 7.95 2quyB1 THR 60 HA -0.04 0.22 0.87 -0.75 4.39 4.69 2quyB1 THR 60 HB -0.04 0.08 0.12 -0.04 4.32 4.44 2quyB1 THR 60 HG23 -0.11 0.00 -0.19 -0.04 1.22 0.88 2quyB1 ASP 61 H -0.03 0.01 -0.18 -0.55 8.40 7.66 2quyB1 ASP 61 HA -0.02 0.16 0.39 -0.75 4.63 4.41 2quyB1 ASP 61 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.60 2quyB1 ASP 61 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 2quyB1 ILE 62 H 0.01 0.04 -0.32 -0.55 8.25 7.43 2quyB1 ILE 62 HA 0.02 0.24 0.80 -0.75 4.18 4.49 2quyB1 ILE 62 HB 0.04 -0.08 0.17 -0.04 1.89 1.98 2quyB1 ILE 62 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 2quyB1 ILE 62 HG13 0.11 0.19 -0.11 -0.04 1.21 1.36 2quyB1 ILE 62 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.70 2quyB1 ILE 62 HD13 -0.26 -0.02 -0.04 -0.04 0.88 0.51 2quyB1 THR 63 H 0.13 0.03 0.08 -0.55 8.28 7.97 2quyB1 THR 63 HA 0.05 0.10 0.07 -0.75 4.39 3.86 2quyB1 THR 63 HB 0.11 -0.07 0.08 -0.04 4.32 4.39 2quyB1 THR 63 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2quyB1 SER 64 H 0.26 -0.00 -0.10 -0.55 8.46 8.07 2quyB1 SER 64 HA 0.13 0.30 0.85 -0.75 4.49 5.01 2quyB1 SER 64 HB2 -0.19 -0.04 -0.02 -0.04 3.95 3.65 2quyB1 SER 64 HB3 0.02 0.16 0.12 -0.04 3.93 4.19 2quyB1 PRO 65 HA 0.02 0.17 0.44 -0.51 4.44 4.56 2quyB1 PRO 65 HB2 -0.01 -0.03 -0.22 -0.04 2.28 1.98 2quyB1 PRO 65 HB3 -0.11 0.02 -0.05 -0.04 2.02 1.84 2quyB1 PRO 65 HG2 0.04 -0.00 -0.00 -0.04 2.03 2.03 2quyB1 PRO 65 HG3 -0.25 0.06 -0.00 -0.04 2.03 1.80 2quyB1 PRO 65 HD2 0.18 0.14 0.22 -0.04 3.68 4.17 2quyB1 PRO 65 HD3 0.16 0.20 0.15 -0.04 3.65 4.11 2quyB1 VAL 66 H 0.00 0.56 0.30 -0.55 8.24 8.55 2quyB1 VAL 66 HA 0.15 0.16 0.77 -0.75 4.13 4.46 2quyB1 VAL 66 HB 0.00 -0.13 0.26 -0.04 2.12 2.21 2quyB1 VAL 66 HG13 0.10 0.06 -0.13 -0.04 0.97 0.96 2quyB1 VAL 66 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.77 2quyB1 LEU 67 H 0.12 0.14 0.08 -0.55 8.37 8.16 2quyB1 LEU 67 HA -0.17 0.22 0.84 -0.75 4.35 4.49 2quyB1 LEU 67 HB2 0.14 -0.10 -0.16 -0.04 1.64 1.49 2quyB1 LEU 67 HB3 0.09 0.07 -0.23 -0.04 1.64 1.54 2quyB1 LEU 67 HG 0.42 0.01 -0.31 -0.04 1.64 1.73 2quyB1 LEU 67 HD13 -0.07 0.07 -0.30 -0.04 0.93 0.59 2quyB1 LEU 67 HD23 0.10 0.01 -0.47 -0.04 0.89 0.49 2quyB1 TYR 68 H -0.13 0.80 0.45 -0.55 8.29 8.86 2quyB1 TYR 68 HA 0.10 0.06 0.60 -0.75 4.56 4.57 2quyB1 TYR 68 HB2 0.24 0.00 0.07 -0.04 3.06 3.33 2quyB1 TYR 68 HB3 0.17 0.03 0.08 -0.04 2.98 3.22 2quyB1 TYR 68 HD2 0.18 -0.01 -0.17 -0.04 7.15 7.11 2quyB1 TYR 68 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.74 2quyB1 ASP 69 H 0.20 0.33 0.22 -0.55 8.40 8.60 2quyB1 ASP 69 HA 0.19 0.20 0.52 -0.75 4.63 4.78 2quyB1 ASP 69 HB2 0.46 0.04 0.16 -0.04 2.71 3.32 2quyB1 ASP 69 HB3 0.35 0.10 0.18 -0.04 2.70 3.30 2quyB1 GLY 70 H 0.22 0.47 0.36 -0.55 8.43 8.94 2quyB1 GLY 70 HA2 0.26 -0.01 0.45 -0.51 4.01 4.20 2quyB1 GLY 70 HA3 0.13 0.14 0.67 -0.51 4.01 4.44 2quyB1 VAL 71 H 0.17 0.62 0.40 -0.55 8.24 8.89 2quyB1 VAL 71 HA 0.12 0.35 0.97 -0.75 4.13 4.82 2quyB1 VAL 71 HB 0.19 -0.06 -0.11 -0.04 2.12 2.10 2quyB1 VAL 71 HG13 0.19 -0.02 -0.07 -0.04 0.97 1.02 2quyB1 VAL 71 HG23 0.09 0.07 -0.14 -0.04 0.95 0.93 2quyB1 ASN 72 H 0.06 0.49 0.29 -0.55 8.53 8.83 2quyB1 ASN 72 HA 0.19 0.20 1.16 -0.75 4.76 5.55 2quyB1 ASN 72 HB2 0.17 0.21 0.17 -0.04 2.88 3.40 2quyB1 ASN 72 HB3 0.07 -0.00 0.07 -0.04 2.79 2.88 2quyB1 ASN 72 HD21 -0.11 0.24 0.15 -0.04 7.03 7.27 2quyB1 ASN 72 HD22 0.04 0.55 0.15 -0.04 7.74 8.44 2quyB1 GLU 73 H 0.10 0.64 0.29 -0.55 8.60 9.08 2quyB1 GLU 73 HA 0.03 0.09 0.37 -0.75 4.29 4.02 2quyB1 GLU 73 HB2 0.03 0.01 0.18 -0.04 2.09 2.26 2quyB1 GLU 73 HB3 0.07 0.01 0.14 -0.04 1.99 2.16 2quyB1 GLU 73 HG2 0.14 0.09 0.19 -0.04 2.34 2.72 2quyB1 GLU 73 HG3 -0.05 0.01 -0.13 -0.04 2.34 2.14 2quyB1 LYS 74 H -0.14 0.04 -0.46 -0.55 8.42 7.31 2quyB1 LYS 74 HA -0.11 0.23 0.87 -0.75 4.32 4.56 2quyB1 LYS 74 HB2 -0.39 0.04 0.07 -0.04 1.87 1.54 2quyB1 LYS 74 HB3 -0.24 -0.05 0.17 -0.04 1.79 1.64 2quyB1 LYS 74 HG2 -0.65 -0.04 -0.18 -0.04 1.46 0.55 2quyB1 LYS 74 HG3 -1.00 0.00 -0.08 -0.04 1.46 0.34 2quyB1 LYS 74 HD2 -0.15 -0.04 0.03 -0.04 1.69 1.50 2quyB1 LYS 74 HD3 -0.12 0.16 -0.12 -0.04 1.68 1.55 2quyB1 LYS 74 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2quyB1 LYS 74 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2quyB1 GLY 75 H -0.03 0.57 -0.05 -0.55 8.43 8.38 2quyB1 GLY 75 HA2 0.02 0.11 0.42 -0.51 4.01 4.05 2quyB1 GLY 75 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 2quyB1 LEU 76 H -0.04 0.02 -0.16 -0.55 8.37 7.64 2quyB1 LEU 76 HA 0.00 0.06 0.80 -0.75 4.35 4.46 2quyB1 LEU 76 HB2 -0.05 0.15 0.04 -0.04 1.64 1.73 2quyB1 LEU 76 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.64 2quyB1 LEU 76 HG 0.07 0.04 -0.38 -0.04 1.64 1.33 2quyB1 LEU 76 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.59 2quyB1 LEU 76 HD23 -0.12 -0.02 -0.41 -0.04 0.89 0.30 2quyB1 MET 77 H 0.02 0.61 0.36 -0.55 8.47 8.92 2quyB1 MET 77 HA 0.06 0.33 1.09 -0.75 4.52 5.24 2quyB1 MET 77 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.08 2quyB1 MET 77 HB3 0.05 0.00 0.03 -0.04 2.03 2.08 2quyB1 MET 77 HG2 0.12 -0.02 -0.23 -0.04 2.63 2.46 2quyB1 MET 77 HG3 0.06 0.14 -0.25 -0.04 2.56 2.47 2quyB1 MET 77 HE3 0.09 0.04 -0.25 -0.04 2.10 1.93 2quyB1 GLY 78 H -0.06 0.48 0.34 -0.55 8.43 8.66 2quyB1 GLY 78 HA2 -0.66 0.13 0.63 -0.51 4.01 3.60 2quyB1 GLY 78 HA3 -0.37 -0.00 0.35 -0.51 4.01 3.48 2quyB1 ALA 79 H -0.51 0.53 0.36 -0.55 8.40 8.24 2quyB1 ALA 79 HA 0.08 0.14 0.73 -0.75 4.34 4.54 2quyB1 ALA 79 HB3 0.30 0.03 -0.07 -0.04 1.41 1.63 2quyB1 MET 80 H 0.13 0.58 0.30 -0.55 8.47 8.94 2quyB1 MET 80 HA -0.09 0.26 1.11 -0.75 4.52 5.04 2quyB1 MET 80 HB2 -0.06 0.03 0.09 -0.04 2.15 2.17 2quyB1 MET 80 HB3 0.29 -0.11 0.06 -0.04 2.03 2.24 2quyB1 MET 80 HG2 0.19 0.08 0.26 -0.04 2.63 3.12 2quyB1 MET 80 HG3 0.10 -0.00 0.12 -0.04 2.56 2.74 2quyB1 MET 80 HE3 0.25 0.04 -0.08 -0.04 2.10 2.27 2quyB1 LEU 81 H -0.05 0.62 0.33 -0.55 8.37 8.73 2quyB1 LEU 81 HA 0.11 0.13 0.81 -0.75 4.35 4.64 2quyB1 LEU 81 HB2 0.10 -0.04 -0.03 -0.04 1.64 1.63 2quyB1 LEU 81 HB3 0.22 0.17 0.02 -0.04 1.64 2.01 2quyB1 LEU 81 HG 0.08 0.01 -0.01 -0.04 1.64 1.68 2quyB1 LEU 81 HD13 0.09 -0.03 -0.51 -0.04 0.93 0.44 2quyB1 LEU 81 HD23 0.07 0.02 -0.37 -0.04 0.89 0.57 2quyB1 TYR 82 H 0.30 0.18 0.18 -0.55 8.29 8.40 2quyB1 TYR 82 HA 0.11 0.21 0.46 -0.75 4.56 4.58 2quyB1 TYR 82 HB2 0.12 0.11 0.22 -0.04 3.06 3.47 2quyB1 TYR 82 HB3 0.10 -0.12 0.07 -0.04 2.98 2.99 2quyB1 TYR 82 HD2 0.11 -0.06 0.05 -0.04 7.15 7.21 2quyB1 TYR 82 HE2 0.19 -0.04 0.03 -0.04 6.85 6.99 2quyB1 TYR 83 H -0.18 0.38 0.07 -0.55 8.29 8.01 2quyB1 TYR 83 HA -0.25 0.07 0.61 -0.75 4.56 4.23 2quyB1 TYR 83 HB2 -0.36 0.10 -0.64 -0.04 3.06 2.12 2quyB1 TYR 83 HB3 -0.15 -0.06 -0.34 -0.04 2.98 2.39 2quyB1 TYR 83 HD2 -0.29 0.11 -0.15 -0.04 7.15 6.78 2quyB1 TYR 83 HE2 -0.05 0.06 -0.42 -0.04 6.85 6.39 2quyB1 ALA 84 H 0.10 0.14 0.07 -0.55 8.40 8.17 2quyB1 ALA 84 HA -0.08 0.05 0.36 -0.75 4.34 3.91 2quyB1 ALA 84 HB3 0.13 0.03 0.12 -0.04 1.41 1.64 2quyB1 THR 85 H -0.11 0.16 0.21 -0.55 8.28 7.98 2quyB1 THR 85 HA -0.19 0.05 0.38 -0.75 4.39 3.87 2quyB1 THR 85 HB -0.27 0.01 0.18 -0.04 4.32 4.20 2quyB1 THR 85 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.93 2quyB1 PHE 86 H -0.23 0.28 -0.55 -0.55 8.34 7.29 2quyB1 PHE 86 HA -0.29 0.17 0.97 -0.75 4.62 4.71 2quyB1 PHE 86 HB2 -1.50 0.07 -0.09 -0.04 3.15 1.59 2quyB1 PHE 86 HB3 -0.82 -0.07 -0.07 -0.04 3.06 2.06 2quyB1 PHE 86 HD2 -0.25 0.11 -0.04 -0.04 7.28 7.06 2quyB1 PHE 86 HE2 -0.18 0.01 0.00 -0.04 7.38 7.17 2quyB1 PHE 86 HZ -0.26 0.02 0.02 -0.04 7.32 7.06 2quyB1 ALA 87 H -0.24 0.17 0.13 -0.55 8.40 7.90 2quyB1 ALA 87 HA 0.10 0.30 0.46 -0.75 4.34 4.44 2quyB1 ALA 87 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.42 2quyB1 THR 88 H -0.11 0.55 0.24 -0.55 8.28 8.40 2quyB1 THR 88 HA -0.24 0.05 0.74 -0.75 4.39 4.18 2quyB1 THR 88 HB 0.00 0.13 -0.34 -0.04 4.32 4.07 2quyB1 THR 88 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2quyB1 TYR 89 H -0.10 0.16 0.10 -0.55 8.29 7.90 2quyB1 TYR 89 HA 0.07 0.21 0.79 -0.75 4.56 4.88 2quyB1 TYR 89 HB2 0.05 -0.05 -0.18 -0.04 3.06 2.83 2quyB1 TYR 89 HB3 0.06 -0.03 -0.44 -0.04 2.98 2.53 2quyB1 TYR 89 HD2 0.08 0.05 -0.17 -0.04 7.15 7.08 2quyB1 TYR 89 HE2 0.12 0.09 -0.17 -0.04 6.85 6.84 2quyB1 ALA 90 H 0.18 0.59 0.27 -0.55 8.40 8.89 2quyB1 ALA 90 HA 0.08 0.16 0.75 -0.75 4.34 4.58 2quyB1 ALA 90 HB3 0.08 0.00 0.03 -0.04 1.41 1.48 2quyB1 ASP 91 H 0.05 0.15 0.18 -0.55 8.40 8.23 2quyB1 ASP 91 HA 0.05 0.08 0.73 -0.75 4.63 4.74 2quyB1 ASP 91 HB2 0.03 -0.00 0.12 -0.04 2.71 2.82 2quyB1 ASP 91 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 2quyB1 GLU 92 H 0.04 0.14 0.03 -0.55 8.60 8.27 2quyB1 GLU 92 HA 0.03 0.17 0.72 -0.75 4.29 4.45 2quyB1 GLU 92 HB2 0.03 -0.03 -0.05 -0.04 2.09 2.00 2quyB1 GLU 92 HB3 0.02 0.11 0.01 -0.04 1.99 2.09 2quyB1 GLU 92 HG2 0.03 -0.13 -0.37 -0.04 2.34 1.82 2quyB1 GLU 92 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 2quyB1 PRO 93 HA 0.05 0.02 0.32 -0.51 4.44 4.32 2quyB1 PRO 93 HB2 0.03 0.21 -0.23 -0.04 2.28 2.26 2quyB1 PRO 93 HB3 0.04 -0.02 -0.30 -0.04 2.02 1.71 2quyB1 PRO 93 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 2quyB1 PRO 93 HG3 0.03 -0.09 0.04 -0.04 2.03 1.96 2quyB1 PRO 93 HD2 0.02 0.10 0.14 -0.04 3.68 3.91 2quyB1 PRO 93 HD3 0.02 0.12 0.13 -0.04 3.65 3.89 2quyB1 LYS 94 H 0.05 0.09 0.05 -0.55 8.42 8.05 2quyB1 LYS 94 HA 0.03 0.03 0.52 -0.75 4.32 4.15 2quyB1 LYS 94 HB2 0.04 0.06 -0.00 -0.04 1.87 1.93 2quyB1 LYS 94 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 2quyB1 LYS 94 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2quyB1 LYS 94 HG3 0.05 -0.02 0.05 -0.04 1.46 1.51 2quyB1 LYS 94 HD2 0.04 0.02 0.03 -0.04 1.69 1.75 2quyB1 LYS 94 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 2quyB1 LYS 94 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2quyB1 LYS 94 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2quyB1 LYS 95 H 0.02 0.07 0.11 -0.55 8.42 8.07 2quyB1 LYS 95 HA 0.02 0.01 0.46 -0.75 4.32 4.05 2quyB1 LYS 95 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 2quyB1 LYS 95 HB3 0.01 -0.00 0.14 -0.04 1.79 1.90 2quyB1 LYS 95 HG2 0.01 0.05 -0.07 -0.04 1.46 1.40 2quyB1 LYS 95 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2quyB1 LYS 95 HD2 0.02 -0.16 0.11 -0.04 1.69 1.63 2quyB1 LYS 95 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 2quyB1 LYS 95 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 2quyB1 LYS 95 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 2quyB1 GLY 96 H 0.01 0.10 0.17 -0.55 8.43 8.17 2quyB1 GLY 96 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 2quyB1 GLY 96 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 2quyB1 THR 97 H 0.03 0.34 -0.17 -0.55 8.28 7.94 2quyB1 THR 97 HA 0.03 0.31 0.89 -0.75 4.39 4.87 2quyB1 THR 97 HB 0.08 -0.02 -0.47 -0.04 4.32 3.87 2quyB1 THR 97 HG23 0.03 0.06 -0.35 -0.04 1.22 0.91 2quyB1 ARG 98 H 0.13 0.65 0.33 -0.55 8.46 9.03 2quyB1 ARG 98 HA 0.05 0.12 0.98 -0.75 4.34 4.74 2quyB1 ARG 98 HB2 0.19 0.03 0.04 -0.04 1.90 2.12 2quyB1 ARG 98 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 2quyB1 ARG 98 HG2 0.04 -0.04 -0.02 -0.04 1.67 1.61 2quyB1 ARG 98 HG3 0.06 0.02 -0.14 -0.04 1.67 1.57 2quyB1 ARG 98 HD2 0.14 0.04 -0.03 -0.04 3.22 3.32 2quyB1 ARG 98 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 2quyB1 GLY 99 H 0.02 0.08 0.10 -0.55 8.43 8.09 2quyB1 GLY 99 HA2 0.02 0.26 0.59 -0.51 4.01 4.36 2quyB1 GLY 99 HA3 0.00 -0.04 0.28 -0.51 4.01 3.74 2quyB1 ILE 100 H -0.06 0.50 0.30 -0.55 8.25 8.44 2quyB1 ILE 100 HA -0.12 0.17 0.58 -0.75 4.18 4.05 2quyB1 ILE 100 HB -0.67 0.08 -0.23 -0.04 1.89 1.03 2quyB1 ILE 100 HG12 -0.14 0.12 -0.19 -0.04 1.49 1.23 2quyB1 ILE 100 HG13 -0.23 0.05 0.12 -0.04 1.21 1.11 2quyB1 ILE 100 HG23 -0.24 -0.01 -0.27 -0.04 0.93 0.37 2quyB1 ILE 100 HD13 -0.52 -0.01 -0.23 -0.04 0.88 0.08 2quyB1 ASN 101 H 0.03 0.78 0.28 -0.55 8.53 9.07 2quyB1 ASN 101 HA -0.10 0.16 0.70 -0.75 4.76 4.77 2quyB1 ASN 101 HB2 0.05 -0.07 0.22 -0.04 2.88 3.04 2quyB1 ASN 101 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.81 2quyB1 ASN 101 HD21 -0.11 0.24 -0.15 -0.04 7.03 6.98 2quyB1 ASN 101 HD22 -0.04 -0.23 0.03 -0.04 7.74 7.46 2quyB1 PRO 102 HA -0.02 0.06 0.33 -0.51 4.44 4.29 2quyB1 PRO 102 HB2 -0.11 0.05 0.02 -0.04 2.28 2.20 2quyB1 PRO 102 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 2quyB1 PRO 102 HG2 -1.14 0.08 0.07 -0.04 2.03 1.00 2quyB1 PRO 102 HG3 -1.01 -0.00 0.10 -0.04 2.03 1.07 2quyB1 PRO 102 HD2 -0.22 0.15 0.32 -0.04 3.68 3.88 2quyB1 PRO 102 HD3 -0.28 0.29 0.50 -0.04 3.65 4.12 2quyB1 VAL 103 H -0.12 0.11 -0.35 -0.55 8.24 7.32 2quyB1 VAL 103 HA 0.05 0.18 0.50 -0.75 4.13 4.10 2quyB1 VAL 103 HB -0.06 0.01 0.09 -0.04 2.12 2.12 2quyB1 VAL 103 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.85 2quyB1 VAL 103 HG23 -0.39 -0.01 -0.13 -0.04 0.95 0.37 2quyB1 TYR 104 H 0.01 0.62 -0.33 -0.55 8.29 8.03 2quyB1 TYR 104 HA 0.02 0.15 0.76 -0.75 4.56 4.74 2quyB1 TYR 104 HB2 -0.08 0.13 0.06 -0.04 3.06 3.13 2quyB1 TYR 104 HB3 -0.05 0.04 0.07 -0.04 2.98 3.00 2quyB1 TYR 104 HD2 -0.01 0.09 -0.19 -0.04 7.15 6.99 2quyB1 TYR 104 HE2 0.00 0.07 -0.35 -0.04 6.85 6.53 2quyB1 VAL 105 H 0.07 0.37 -0.32 -0.55 8.24 7.82 2quyB1 VAL 105 HA -0.05 0.08 0.19 -0.75 4.13 3.60 2quyB1 VAL 105 HB -0.16 0.12 0.05 -0.04 2.12 2.10 2quyB1 VAL 105 HG13 -0.47 -0.01 -0.25 -0.04 0.97 0.19 2quyB1 VAL 105 HG23 -0.20 0.01 -0.09 -0.04 0.95 0.64 2quyB1 ILE 106 H 0.14 0.21 -0.23 -0.55 8.25 7.83 2quyB1 ILE 106 HA 0.19 0.03 0.28 -0.75 4.18 3.92 2quyB1 ILE 106 HB 0.14 0.24 -0.03 -0.04 1.89 2.21 2quyB1 ILE 106 HG12 0.27 -0.03 -0.09 -0.04 1.49 1.60 2quyB1 ILE 106 HG13 0.17 0.06 -0.20 -0.04 1.21 1.21 2quyB1 ILE 106 HG23 0.09 -0.02 -0.47 -0.04 0.93 0.48 2quyB1 ILE 106 HD13 0.10 0.01 -0.39 -0.04 0.88 0.56 2quyB1 SER 107 H 0.11 0.13 -0.30 -0.55 8.46 7.85 2quyB1 SER 107 HA -0.19 0.03 0.23 -0.75 4.49 3.82 2quyB1 SER 107 HB2 0.18 0.08 0.07 -0.04 3.95 4.23 2quyB1 SER 107 HB3 0.25 0.03 -0.08 -0.04 3.93 4.09 2quyB1 GLN 108 H 0.02 0.59 -0.21 -0.55 8.47 8.32 2quyB1 GLN 108 HA -0.00 0.04 0.32 -0.75 4.36 3.97 2quyB1 GLN 108 HB2 0.03 0.05 -0.01 -0.04 2.15 2.19 2quyB1 GLN 108 HB3 0.11 -0.05 -0.15 -0.04 2.02 1.90 2quyB1 GLN 108 HG2 -0.03 0.12 0.00 -0.04 2.40 2.45 2quyB1 GLN 108 HG3 -0.13 -0.06 -0.09 -0.04 2.39 2.07 2quyB1 GLN 108 HE21 -0.10 0.17 -0.23 -0.04 6.97 6.76 2quyB1 GLN 108 HE22 -0.19 0.32 -0.31 -0.04 7.69 7.47 2quyB1 VAL 109 H -0.02 0.58 -0.25 -0.55 8.24 8.01 2quyB1 VAL 109 HA -0.09 0.05 0.53 -0.75 4.13 3.86 2quyB1 VAL 109 HB 0.01 0.07 -0.00 -0.04 2.12 2.16 2quyB1 VAL 109 HG13 -0.61 -0.03 -0.30 -0.04 0.97 -0.01 2quyB1 VAL 109 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.69 2quyB1 LEU 110 H -0.17 0.68 -0.11 -0.55 8.37 8.22 2quyB1 LEU 110 HA -0.11 -0.00 0.37 -0.75 4.35 3.85 2quyB1 LEU 110 HB2 -1.05 0.11 -0.14 -0.04 1.64 0.52 2quyB1 LEU 110 HB3 -0.43 -0.07 -0.22 -0.04 1.64 0.89 2quyB1 LEU 110 HG -0.03 0.09 -0.17 -0.04 1.64 1.48 2quyB1 LEU 110 HD13 0.01 -0.02 -0.43 -0.04 0.93 0.45 2quyB1 LEU 110 HD23 0.04 -0.02 -0.31 -0.04 0.89 0.56 2quyB1 GLY 111 H -0.34 0.40 -0.56 -0.55 8.43 7.38 2quyB1 GLY 111 HA2 0.22 0.21 0.36 -0.51 4.01 4.29 2quyB1 GLY 111 HA3 0.07 0.04 0.26 -0.51 4.01 3.86 2quyB1 ASN 112 H 0.02 0.32 -0.48 -0.55 8.53 7.84 2quyB1 ASN 112 HA -0.10 0.08 1.00 -0.75 4.76 4.98 2quyB1 ASN 112 HB2 -0.02 0.13 -0.02 -0.04 2.88 2.93 2quyB1 ASN 112 HB3 -0.05 -0.07 0.08 -0.04 2.79 2.71 2quyB1 ASN 112 HD21 0.01 -0.03 -0.16 -0.04 7.03 6.81 2quyB1 ASN 112 HD22 0.00 0.44 -0.01 -0.04 7.74 8.13 2quyB1 CYS 113 H 0.10 0.45 0.08 -0.55 8.50 8.57 2quyB1 CYS 113 HA 0.05 0.10 0.83 -0.75 4.58 4.80 2quyB1 CYS 113 HB2 -0.11 0.18 -0.08 -0.04 2.97 2.92 2quyB1 CYS 113 HB3 -0.11 -0.15 -0.19 -0.04 2.97 2.48 2quyB1 VAL 114 H -0.01 -0.01 0.15 -0.55 8.24 7.83 2quyB1 VAL 114 HA -0.13 0.26 1.01 -0.75 4.13 4.52 2quyB1 VAL 114 HB -0.04 -0.10 0.12 -0.04 2.12 2.06 2quyB1 VAL 114 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.80 2quyB1 VAL 114 HG23 -0.15 0.03 -0.11 -0.04 0.95 0.67 2quyB1 THR 115 H -0.05 0.01 0.19 -0.55 8.28 7.88 2quyB1 THR 115 HA -0.04 0.21 0.79 -0.75 4.39 4.60 2quyB1 THR 115 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 2quyB1 THR 115 HG23 -0.03 0.05 0.01 -0.04 1.22 1.21 2quyB1 VAL 116 H -0.03 0.18 0.13 -0.55 8.24 7.97 2quyB1 VAL 116 HA -0.09 0.15 0.55 -0.75 4.13 3.98 2quyB1 VAL 116 HB -0.02 0.05 -0.05 -0.04 2.12 2.06 2quyB1 VAL 116 HG13 0.01 0.02 -0.14 -0.04 0.97 0.83 2quyB1 VAL 116 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2quyB1 ASP 117 H -0.04 0.10 -0.13 -0.55 8.40 7.79 2quyB1 ASP 117 HA -0.04 0.12 0.44 -0.75 4.63 4.39 2quyB1 ASP 117 HB2 -0.03 -0.10 0.06 -0.04 2.71 2.60 2quyB1 ASP 117 HB3 -0.03 0.10 -0.10 -0.04 2.70 2.62 2quyB1 ASP 118 H -0.06 0.03 -0.29 -0.55 8.40 7.52 2quyB1 ASP 118 HA -0.06 0.10 0.31 -0.75 4.63 4.22 2quyB1 ASP 118 HB2 -0.08 0.18 0.15 -0.04 2.71 2.91 2quyB1 ASP 118 HB3 -0.06 0.13 0.02 -0.04 2.70 2.76 2quyB1 VAL 119 H -0.15 0.32 -0.25 -0.55 8.24 7.61 2quyB1 VAL 119 HA -0.26 0.07 0.31 -0.75 4.13 3.49 2quyB1 VAL 119 HB -0.26 0.07 0.06 -0.04 2.12 1.95 2quyB1 VAL 119 HG13 -0.70 0.00 -0.24 -0.04 0.97 -0.01 2quyB1 VAL 119 HG23 -0.44 0.05 -0.16 -0.04 0.95 0.37 2quyB1 ILE 120 H -0.11 0.53 -0.17 -0.55 8.25 7.95 2quyB1 ILE 120 HA -0.07 0.01 0.35 -0.75 4.18 3.71 2quyB1 ILE 120 HB -0.05 0.08 0.13 -0.04 1.89 2.01 2quyB1 ILE 120 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.34 2quyB1 ILE 120 HG13 -0.05 0.11 0.01 -0.04 1.21 1.23 2quyB1 ILE 120 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 2quyB1 ILE 120 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 2quyB1 GLU 121 H -0.08 0.54 -0.12 -0.55 8.60 8.39 2quyB1 GLU 121 HA -0.08 0.01 0.38 -0.75 4.29 3.85 2quyB1 GLU 121 HB2 -0.08 0.03 0.13 -0.04 2.09 2.13 2quyB1 GLU 121 HB3 -0.07 0.00 0.01 -0.04 1.99 1.89 2quyB1 GLU 121 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.24 2quyB1 GLU 121 HG3 -0.05 0.12 0.02 -0.04 2.34 2.38 2quyB1 LYS 122 H -0.15 0.64 -0.17 -0.55 8.42 8.19 2quyB1 LYS 122 HA -0.27 0.01 0.35 -0.75 4.32 3.66 2quyB1 LYS 122 HB2 -0.16 0.03 0.04 -0.04 1.87 1.73 2quyB1 LYS 122 HB3 -0.20 0.06 0.08 -0.04 1.79 1.69 2quyB1 LYS 122 HG2 -0.11 -0.01 -0.16 -0.04 1.46 1.13 2quyB1 LYS 122 HG3 -0.29 -0.02 -0.27 -0.04 1.46 0.84 2quyB1 LYS 122 HD2 -0.36 -0.01 -0.09 -0.04 1.69 1.19 2quyB1 LYS 122 HD3 -0.28 -0.01 0.01 -0.04 1.68 1.35 2quyB1 LYS 122 HE2 -0.08 -0.00 -0.13 -0.04 2.99 2.74 2quyB1 LYS 122 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.84 2quyB1 LEU 123 H -0.16 0.67 -0.07 -0.55 8.37 8.25 2quyB1 LEU 123 HA -0.10 0.01 0.45 -0.75 4.35 3.96 2quyB1 LEU 123 HB2 -0.07 0.10 0.07 -0.04 1.64 1.71 2quyB1 LEU 123 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.50 2quyB1 LEU 123 HG 0.00 -0.07 -0.11 -0.04 1.64 1.43 2quyB1 LEU 123 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 2quyB1 LEU 123 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 2quyB1 THR 124 H -0.10 0.48 -0.20 -0.55 8.28 7.91 2quyB1 THR 124 HA -0.02 0.03 0.53 -0.75 4.39 4.17 2quyB1 THR 124 HB -0.03 -0.06 0.11 -0.04 4.32 4.29 2quyB1 THR 124 HG23 -0.04 0.10 0.04 -0.04 1.22 1.28 2quyB1 SER 125 H -0.24 0.34 -0.45 -0.55 8.46 7.56 2quyB1 SER 125 HA -0.08 0.14 0.67 -0.75 4.49 4.47 2quyB1 SER 125 HB2 -0.13 -0.09 0.15 -0.04 3.95 3.84 2quyB1 SER 125 HB3 -0.19 -0.00 0.09 -0.04 3.93 3.78 2quyB1 TYR 126 H -0.05 0.46 -0.32 -0.55 8.29 7.83 2quyB1 TYR 126 HA -0.01 0.21 1.07 -0.75 4.56 5.07 2quyB1 TYR 126 HB2 -0.02 0.03 -0.05 -0.04 3.06 2.99 2quyB1 TYR 126 HB3 -0.01 -0.07 -0.15 -0.04 2.98 2.71 2quyB1 TYR 126 HD2 -0.04 0.01 -0.15 -0.04 7.15 6.93 2quyB1 TYR 126 HE2 -0.05 -0.05 -0.17 -0.04 6.85 6.53 2quyB1 THR 127 H 0.12 0.54 0.09 -0.55 8.28 8.48 2quyB1 THR 127 HA 0.10 0.17 0.66 -0.75 4.39 4.57 2quyB1 THR 127 HB 0.06 -0.08 -0.04 -0.04 4.32 4.22 2quyB1 THR 127 HG23 0.08 0.08 -0.10 -0.04 1.22 1.24 2quyB1 LEU 128 H 0.11 0.15 0.05 -0.55 8.37 8.14 2quyB1 LEU 128 HA -0.04 0.22 0.65 -0.75 4.35 4.42 2quyB1 LEU 128 HB2 0.20 -0.01 0.19 -0.04 1.64 1.98 2quyB1 LEU 128 HB3 -0.06 0.03 0.02 -0.04 1.64 1.59 2quyB1 LEU 128 HG -0.05 0.03 -0.05 -0.04 1.64 1.53 2quyB1 LEU 128 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 2quyB1 LEU 128 HD23 0.29 -0.00 -0.00 -0.04 0.89 1.14 2quyB1 LEU 129 H -0.08 0.54 0.36 -0.55 8.37 8.64 2quyB1 LEU 129 HA 0.06 0.28 0.93 -0.75 4.35 4.87 2quyB1 LEU 129 HB2 -0.02 -0.09 -0.07 -0.04 1.64 1.42 2quyB1 LEU 129 HB3 0.02 0.05 -0.10 -0.04 1.64 1.57 2quyB1 LEU 129 HG 0.00 -0.00 -0.10 -0.04 1.64 1.51 2quyB1 LEU 129 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2quyB1 LEU 129 HD23 0.04 0.01 -0.67 -0.04 0.89 0.23 2quyB1 ASN 130 H 0.09 0.57 0.10 -0.55 8.53 8.75 2quyB1 ASN 130 HA 0.18 0.09 0.31 -0.75 4.76 4.59 2quyB1 ASN 130 HB2 0.16 0.06 -0.11 -0.04 2.88 2.94 2quyB1 ASN 130 HB3 0.09 -0.01 0.13 -0.04 2.79 2.96 2quyB1 ASN 130 HD21 0.09 -0.01 0.01 -0.04 7.03 7.08 2quyB1 ASN 130 HD22 0.08 0.00 0.02 -0.04 7.74 7.79 2quyB1 GLU 131 H -0.04 0.60 -0.11 -0.55 8.60 8.50 2quyB1 GLU 131 HA 0.02 0.12 0.76 -0.75 4.29 4.43 2quyB1 GLU 131 HB2 0.00 -0.00 -0.09 -0.04 2.09 1.96 2quyB1 GLU 131 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 2quyB1 GLU 131 HG2 -0.01 0.30 -0.13 -0.04 2.34 2.47 2quyB1 GLU 131 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2quyB1 ALA 132 H 0.02 0.12 0.09 -0.55 8.40 8.08 2quyB1 ALA 132 HA 0.01 0.09 0.07 -0.75 4.34 3.75 2quyB1 ALA 132 HB3 0.04 0.01 -0.13 -0.04 1.41 1.28 2quyB1 ASN 133 H -0.07 0.24 0.06 -0.55 8.53 8.21 2quyB1 ASN 133 HA -0.05 0.18 0.49 -0.75 4.76 4.63 2quyB1 ASN 133 HB2 -0.11 -0.05 0.12 -0.04 2.88 2.80 2quyB1 ASN 133 HB3 -0.13 0.16 -0.10 -0.04 2.79 2.67 2quyB1 ASN 133 HD21 -0.20 0.11 0.08 -0.04 7.03 6.98 2quyB1 ASN 133 HD22 -0.13 0.07 -0.10 -0.04 7.74 7.53 2quyB1 ILE 134 H -0.04 0.21 0.09 -0.55 8.25 7.96 2quyB1 ILE 134 HA -0.01 0.18 0.43 -0.75 4.18 4.02 2quyB1 ILE 134 HB -0.00 0.08 0.10 -0.04 1.89 2.03 2quyB1 ILE 134 HG12 -0.01 -0.10 0.03 -0.04 1.49 1.36 2quyB1 ILE 134 HG13 -0.01 0.03 -0.24 -0.04 1.21 0.94 2quyB1 ILE 134 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 2quyB1 ILE 134 HD13 0.00 0.06 -0.00 -0.04 0.88 0.90 2quyB1 ILE 135 H -0.06 -0.04 -0.31 -0.55 8.25 7.29 2quyB1 ILE 135 HA -0.02 0.17 0.59 -0.75 4.18 4.17 2quyB1 ILE 135 HB -0.08 -0.07 0.08 -0.04 1.89 1.78 2quyB1 ILE 135 HG12 -0.02 0.05 -0.03 -0.04 1.49 1.46 2quyB1 ILE 135 HG13 -0.03 -0.09 -0.09 -0.04 1.21 0.95 2quyB1 ILE 135 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.79 2quyB1 ILE 135 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2quyB1 LEU 136 H -0.15 -0.02 -0.05 -0.55 8.37 7.60 2quyB1 LEU 136 HA -0.06 0.22 0.54 -0.75 4.35 4.30 2quyB1 LEU 136 HB2 -0.70 0.06 0.09 -0.04 1.64 1.05 2quyB1 LEU 136 HB3 -1.01 0.03 0.00 -0.04 1.64 0.62 2quyB1 LEU 136 HG -0.19 -0.14 -0.04 -0.04 1.64 1.24 2quyB1 LEU 136 HD13 -0.18 0.02 -0.01 -0.04 0.93 0.72 2quyB1 LEU 136 HD23 0.06 0.03 -0.13 -0.04 0.89 0.81 2quyB1 GLY 137 H -0.10 0.28 0.05 -0.55 8.43 8.12 2quyB1 GLY 137 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2quyB1 GLY 137 HA3 0.11 0.17 0.68 -0.51 4.01 4.45 2quyB1 PHE 138 H -0.42 0.19 -0.10 -0.55 8.34 7.46 2quyB1 PHE 138 HA 0.04 0.10 0.49 -0.75 4.62 4.51 2quyB1 PHE 138 HB2 0.06 0.03 -0.01 -0.04 3.15 3.19 2quyB1 PHE 138 HB3 0.05 0.12 -0.13 -0.04 3.06 3.06 2quyB1 PHE 138 HD2 0.08 0.15 -0.54 -0.04 7.28 6.93 2quyB1 PHE 138 HE2 0.17 0.02 -0.08 -0.04 7.38 7.45 2quyB1 PHE 138 HZ 0.24 -0.02 -0.05 -0.04 7.32 7.45 2quyB1 ALA 139 H 0.24 0.17 -0.04 -0.55 8.40 8.23 2quyB1 ALA 139 HA 0.02 0.09 0.60 -0.75 4.34 4.29 2quyB1 ALA 139 HB3 0.15 0.03 -0.11 -0.04 1.41 1.44 2quyB1 PRO 140 HA 0.44 0.08 0.30 -0.51 4.44 4.75 2quyB1 PRO 140 HB2 0.05 0.09 -0.14 -0.04 2.28 2.24 2quyB1 PRO 140 HB3 0.19 -0.00 0.03 -0.04 2.02 2.20 2quyB1 PRO 140 HG2 0.03 0.02 -0.06 -0.04 2.03 1.98 2quyB1 PRO 140 HG3 -0.03 0.01 0.01 -0.04 2.03 1.97 2quyB1 PRO 140 HD2 -0.02 0.02 0.20 -0.04 3.68 3.84 2quyB1 PRO 140 HD3 -0.15 0.21 0.26 -0.04 3.65 3.92 2quyB1 PRO 141 HA 0.02 0.12 0.55 -0.51 4.44 4.62 2quyB1 PRO 141 HB2 -0.16 0.05 -0.22 -0.04 2.28 1.90 2quyB1 PRO 141 HB3 -0.13 0.10 0.09 -0.04 2.02 2.05 2quyB1 PRO 141 HG2 -0.71 -0.13 0.12 -0.04 2.03 1.27 2quyB1 PRO 141 HG3 -0.12 0.00 0.11 -0.04 2.03 1.97 2quyB1 PRO 141 HD2 -0.42 0.07 0.19 -0.04 3.68 3.48 2quyB1 PRO 141 HD3 0.10 0.20 0.17 -0.04 3.65 4.07 2quyB1 LEU 142 H 0.23 0.20 0.18 -0.55 8.37 8.44 2quyB1 LEU 142 HA -0.05 0.27 1.02 -0.75 4.35 4.84 2quyB1 LEU 142 HB2 0.01 -0.06 -0.05 -0.04 1.64 1.51 2quyB1 LEU 142 HB3 -0.38 0.08 0.00 -0.04 1.64 1.30 2quyB1 LEU 142 HG 0.04 0.03 -0.60 -0.04 1.64 1.07 2quyB1 LEU 142 HD13 0.10 -0.04 -0.20 -0.04 0.93 0.75 2quyB1 LEU 142 HD23 0.01 0.01 -0.28 -0.04 0.89 0.59 2quyB1 HIS 143 H -0.00 0.77 0.31 -0.55 8.41 8.94 2quyB1 HIS 143 HA -0.39 0.12 0.46 -0.75 4.63 4.06 2quyB1 HIS 143 HB2 -0.41 0.02 0.21 -0.04 3.26 3.05 2quyB1 HIS 143 HB3 -1.05 -0.02 0.08 -0.04 3.20 2.17 2quyB1 HIS 143 HD2 -0.11 0.09 -0.11 -0.04 6.97 6.79 2quyB1 HIS 143 HE1 0.07 0.01 -0.26 -0.04 7.75 7.53 2quyB1 TYR 144 H 0.01 0.51 0.37 -0.55 8.29 8.63 2quyB1 TYR 144 HA -0.16 0.36 1.20 -0.75 4.56 5.21 2quyB1 TYR 144 HB2 0.11 -0.07 0.06 -0.04 3.06 3.12 2quyB1 TYR 144 HB3 -0.12 0.02 -0.05 -0.04 2.98 2.78 2quyB1 TYR 144 HD2 0.07 0.08 -0.09 -0.04 7.15 7.17 2quyB1 TYR 144 HE2 0.13 0.02 -0.06 -0.04 6.85 6.89 2quyB1 THR 145 H -0.35 0.62 0.39 -0.55 8.28 8.39 2quyB1 THR 145 HA -0.14 0.25 1.05 -0.75 4.39 4.79 2quyB1 THR 145 HB -0.16 0.00 -0.10 -0.04 4.32 4.02 2quyB1 THR 145 HG23 -0.13 0.01 -0.09 -0.04 1.22 0.97 2quyB1 PHE 146 H -0.01 0.46 0.33 -0.55 8.34 8.57 2quyB1 PHE 146 HA -0.23 0.32 0.99 -0.75 4.62 4.95 2quyB1 PHE 146 HB2 -0.07 -0.13 -0.02 -0.04 3.15 2.89 2quyB1 PHE 146 HB3 -0.09 0.02 -0.04 -0.04 3.06 2.91 2quyB1 PHE 146 HD2 -0.06 0.04 -0.28 -0.04 7.28 6.94 2quyB1 PHE 146 HE2 -0.04 -0.00 -0.24 -0.04 7.38 7.06 2quyB1 PHE 146 HZ -0.07 0.01 -0.26 -0.04 7.32 6.95 2quyB1 THR 147 H -0.06 0.77 0.27 -0.55 8.28 8.70 2quyB1 THR 147 HA 0.00 0.30 0.94 -0.75 4.39 4.88 2quyB1 THR 147 HB -0.05 -0.05 0.02 -0.04 4.32 4.20 2quyB1 THR 147 HG23 0.04 0.06 -0.24 -0.04 1.22 1.05 2quyB1 ASP 148 H 0.01 0.32 0.20 -0.55 8.40 8.37 2quyB1 ASP 148 HA 0.00 0.28 0.90 -0.75 4.63 5.06 2quyB1 ASP 148 HB2 -0.02 0.12 0.30 -0.04 2.71 3.07 2quyB1 ASP 148 HB3 -0.02 -0.04 0.10 -0.04 2.70 2.70 2quyB1 ALA 149 H -0.01 0.21 0.17 -0.55 8.40 8.21 2quyB1 ALA 149 HA 0.01 0.10 0.32 -0.75 4.34 4.03 2quyB1 ALA 149 HB3 -0.01 0.03 0.14 -0.04 1.41 1.54 2quyB1 SER 150 H -0.00 -0.05 -0.23 -0.55 8.46 7.63 2quyB1 SER 150 HA 0.00 0.19 0.50 -0.75 4.49 4.43 2quyB1 SER 150 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 2quyB1 SER 150 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2quyB1 GLY 151 H 0.01 0.41 -0.42 -0.55 8.43 7.88 2quyB1 GLY 151 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 2quyB1 GLY 151 HA3 0.01 0.15 0.48 -0.51 4.01 4.15 2quyB1 GLU 152 H 0.01 -0.11 -0.20 -0.55 8.60 7.75 2quyB1 GLU 152 HA 0.01 0.21 0.60 -0.75 4.29 4.35 2quyB1 GLU 152 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 2quyB1 GLU 152 HB3 -0.00 -0.20 0.08 -0.04 1.99 1.83 2quyB1 GLU 152 HG2 0.00 0.11 -0.08 -0.04 2.34 2.34 2quyB1 GLU 152 HG3 0.00 0.10 0.14 -0.04 2.34 2.54 2quyB1 SER 153 H 0.00 0.22 0.26 -0.55 8.46 8.39 2quyB1 SER 153 HA 0.00 0.39 1.13 -0.75 4.49 5.26 2quyB1 SER 153 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 2quyB1 SER 153 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 2quyB1 ILE 154 H 0.02 0.59 0.42 -0.55 8.25 8.73 2quyB1 ILE 154 HA -0.04 0.22 0.91 -0.75 4.18 4.53 2quyB1 ILE 154 HB 0.03 0.09 0.10 -0.04 1.89 2.07 2quyB1 ILE 154 HG12 0.10 -0.02 0.00 -0.04 1.49 1.53 2quyB1 ILE 154 HG13 0.21 -0.02 -0.14 -0.04 1.21 1.21 2quyB1 ILE 154 HG23 0.00 -0.05 -0.12 -0.04 0.93 0.72 2quyB1 ILE 154 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 2quyB1 VAL 155 H -0.03 0.50 0.40 -0.55 8.24 8.55 2quyB1 VAL 155 HA -0.03 0.35 1.00 -0.75 4.13 4.70 2quyB1 VAL 155 HB -0.16 -0.10 0.15 -0.04 2.12 1.97 2quyB1 VAL 155 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2quyB1 VAL 155 HG23 -0.21 0.01 -0.11 -0.04 0.95 0.59 2quyB1 ILE 156 H 0.09 0.73 0.33 -0.55 8.25 8.85 2quyB1 ILE 156 HA 0.13 0.27 1.06 -0.75 4.18 4.89 2quyB1 ILE 156 HB 0.31 -0.02 0.06 -0.04 1.89 2.20 2quyB1 ILE 156 HG12 0.10 0.06 -0.24 -0.04 1.49 1.37 2quyB1 ILE 156 HG13 0.20 -0.09 -0.47 -0.04 1.21 0.81 2quyB1 ILE 156 HG23 0.16 0.01 -0.20 -0.04 0.93 0.86 2quyB1 ILE 156 HD13 0.09 0.00 -0.22 -0.04 0.88 0.71 2quyB1 GLU 157 H 0.16 0.63 0.33 -0.55 8.60 9.17 2quyB1 GLU 157 HA 0.05 0.26 1.02 -0.75 4.29 4.86 2quyB1 GLU 157 HB2 0.21 -0.01 0.16 -0.04 2.09 2.41 2quyB1 GLU 157 HB3 0.19 0.02 -0.03 -0.04 1.99 2.13 2quyB1 GLU 157 HG2 -0.35 0.13 -0.07 -0.04 2.34 2.01 2quyB1 GLU 157 HG3 0.04 -0.07 -0.47 -0.04 2.34 1.81 2quyB1 PRO 158 HA 0.22 0.04 0.63 -0.51 4.44 4.82 2quyB1 PRO 158 HB2 0.25 0.11 0.25 -0.04 2.28 2.86 2quyB1 PRO 158 HB3 0.36 -0.01 0.14 -0.04 2.02 2.47 2quyB1 PRO 158 HG2 0.34 -0.07 0.27 -0.04 2.03 2.52 2quyB1 PRO 158 HG3 0.50 0.03 0.15 -0.04 2.03 2.66 2quyB1 PRO 158 HD2 0.17 0.11 0.35 -0.04 3.68 4.27 2quyB1 PRO 158 HD3 0.30 0.14 0.26 -0.04 3.65 4.31 2quyB1 ASP 159 H 0.19 0.44 0.24 -0.55 8.40 8.73 2quyB1 ASP 159 HA 0.20 0.29 0.61 -0.75 4.63 4.98 2quyB1 ASP 159 HB2 0.16 0.25 0.17 -0.04 2.71 3.26 2quyB1 ASP 159 HB3 0.16 -0.17 0.17 -0.04 2.70 2.83 2quyB1 LYS 160 H 0.07 0.14 0.20 -0.55 8.42 8.27 2quyB1 LYS 160 HA 0.01 0.13 0.43 -0.75 4.32 4.14 2quyB1 LYS 160 HB2 -0.02 0.02 0.09 -0.04 1.87 1.93 2quyB1 LYS 160 HB3 -0.04 0.07 0.14 -0.04 1.79 1.92 2quyB1 LYS 160 HG2 0.03 -0.11 0.11 -0.04 1.46 1.45 2quyB1 LYS 160 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 2quyB1 LYS 160 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2quyB1 LYS 160 HD3 -0.08 0.05 0.05 -0.04 1.68 1.66 2quyB1 LYS 160 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 2quyB1 LYS 160 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2quyB1 THR 161 H 0.07 0.01 -0.19 -0.55 8.28 7.62 2quyB1 THR 161 HA 0.04 0.11 0.51 -0.75 4.39 4.30 2quyB1 THR 161 HB 0.05 0.03 0.04 -0.04 4.32 4.40 2quyB1 THR 161 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 2quyB1 GLY 162 H 0.08 0.32 -0.46 -0.55 8.43 7.83 2quyB1 GLY 162 HA2 0.08 0.05 0.27 -0.51 4.01 3.90 2quyB1 GLY 162 HA3 0.07 0.18 0.69 -0.51 4.01 4.44 2quyB1 ILE 163 H 0.09 0.15 0.15 -0.55 8.25 8.09 2quyB1 ILE 163 HA 0.14 0.09 0.70 -0.75 4.18 4.36 2quyB1 ILE 163 HB 0.07 0.02 0.12 -0.04 1.89 2.06 2quyB1 ILE 163 HG12 0.12 -0.03 0.09 -0.04 1.49 1.63 2quyB1 ILE 163 HG13 0.10 0.11 -0.00 -0.04 1.21 1.38 2quyB1 ILE 163 HG23 0.08 -0.03 -0.26 -0.04 0.93 0.68 2quyB1 ILE 163 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.91 2quyB1 THR 164 H 0.14 0.78 0.49 -0.55 8.28 9.14 2quyB1 THR 164 HA 0.02 0.18 0.94 -0.75 4.39 4.78 2quyB1 THR 164 HB 0.20 -0.09 0.20 -0.04 4.32 4.59 2quyB1 THR 164 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 2quyB1 ILE 165 H -0.10 0.24 0.16 -0.55 8.25 8.00 2quyB1 ILE 165 HA 0.01 0.30 0.97 -0.75 4.18 4.70 2quyB1 ILE 165 HB -0.05 -0.01 0.10 -0.04 1.89 1.89 2quyB1 ILE 165 HG12 0.01 -0.05 -0.28 -0.04 1.49 1.13 2quyB1 ILE 165 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.12 2quyB1 ILE 165 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2quyB1 ILE 165 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 2quyB1 HIS 166 H 0.06 0.65 0.38 -0.55 8.41 8.95 2quyB1 HIS 166 HA 0.02 0.17 0.92 -0.75 4.63 4.99 2quyB1 HIS 166 HB2 -0.23 -0.08 0.18 -0.04 3.26 3.10 2quyB1 HIS 166 HB3 -0.07 0.09 0.03 -0.04 3.20 3.21 2quyB1 HIS 166 HD2 0.08 0.10 -0.17 -0.04 6.97 6.94 2quyB1 HIS 166 HE1 0.15 0.01 -0.02 -0.04 7.75 7.85 2quyB1 ARG 167 H 0.04 0.20 0.10 -0.55 8.46 8.25 2quyB1 ARG 167 HA -0.00 0.06 0.72 -0.75 4.34 4.37 2quyB1 ARG 167 HB2 0.00 0.00 0.05 -0.04 1.90 1.91 2quyB1 ARG 167 HB3 0.02 0.08 -0.07 -0.04 1.80 1.78 2quyB1 ARG 167 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 2quyB1 ARG 167 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.58 2quyB1 ARG 167 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2quyB1 ARG 167 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2quyB1 LYS 168 H 0.00 0.07 0.20 -0.55 8.42 8.13 2quyB1 LYS 168 HA 0.01 -0.04 0.48 -0.75 4.32 4.01 2quyB1 LYS 168 HB2 0.03 0.09 0.16 -0.04 1.87 2.11 2quyB1 LYS 168 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 2quyB1 LYS 168 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2quyB1 LYS 168 HG3 0.01 -0.08 -0.16 -0.04 1.46 1.19 2quyB1 LYS 168 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 2quyB1 LYS 168 HD3 0.01 0.06 0.03 -0.04 1.68 1.75 2quyB1 LYS 168 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2quyB1 LYS 168 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2quyB1 THR 169 H -0.04 0.25 -0.10 -0.55 8.28 7.84 2quyB1 THR 169 HA 0.07 0.16 0.41 -0.75 4.39 4.27 2quyB1 THR 169 HB -0.24 -0.04 0.06 -0.04 4.32 4.06 2quyB1 THR 169 HG23 -0.39 0.01 -0.21 -0.04 1.22 0.60 2quyB1 ILE 170 H 0.27 0.12 0.11 -0.55 8.25 8.20 2quyB1 ILE 170 HA 0.05 0.18 0.40 -0.75 4.18 4.06 2quyB1 ILE 170 HB 0.01 0.10 0.12 -0.04 1.89 2.09 2quyB1 ILE 170 HG12 0.32 -0.07 0.03 -0.04 1.49 1.72 2quyB1 ILE 170 HG13 0.09 -0.06 -0.31 -0.04 1.21 0.89 2quyB1 ILE 170 HG23 0.09 0.00 0.04 -0.04 0.93 1.02 2quyB1 ILE 170 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 2quyB1 GLY 171 H 0.04 -0.07 -0.52 -0.55 8.43 7.32 2quyB1 GLY 171 HA2 0.03 -0.06 0.19 -0.51 4.01 3.65 2quyB1 GLY 171 HA3 0.02 0.16 0.44 -0.51 4.01 4.13 2quyB1 VAL 172 H 0.05 0.10 -0.04 -0.55 8.24 7.79 2quyB1 VAL 172 HA -0.12 0.31 0.76 -0.75 4.13 4.33 2quyB1 VAL 172 HB -0.45 -0.13 -0.05 -0.04 2.12 1.45 2quyB1 VAL 172 HG13 -0.88 0.03 -0.08 -0.04 0.97 -0.01 2quyB1 VAL 172 HG23 -0.19 0.04 -0.25 -0.04 0.95 0.51 2quyB1 MET 173 H -0.09 0.69 0.20 -0.55 8.47 8.72 2quyB1 MET 173 HA 0.23 0.03 0.45 -0.75 4.52 4.48 2quyB1 MET 173 HB2 0.03 -0.03 -0.23 -0.04 2.15 1.88 2quyB1 MET 173 HB3 -0.01 -0.01 -0.12 -0.04 2.03 1.85 2quyB1 MET 173 HG2 -0.10 0.30 -0.23 -0.04 2.63 2.55 2quyB1 MET 173 HG3 0.06 -0.08 -0.02 -0.04 2.56 2.48 2quyB1 MET 173 HE3 -0.35 0.03 -0.32 -0.04 2.10 1.43 2quyB1 THR 174 H 0.23 0.11 -0.03 -0.55 8.28 8.05 2quyB1 THR 174 HA 0.10 0.24 0.99 -0.75 4.39 4.97 2quyB1 THR 174 HB 0.12 0.15 0.27 -0.04 4.32 4.81 2quyB1 THR 174 HG23 0.01 -0.06 -0.21 -0.04 1.22 0.92 2quyB1 ALA 175 H 0.18 0.07 0.15 -0.55 8.40 8.25 2quyB1 ALA 175 HA 0.24 0.38 0.80 -0.75 4.34 5.01 2quyB1 ALA 175 HB3 0.17 -0.06 0.11 -0.04 1.41 1.59 2quyB1 SER 176 H 0.10 -0.03 0.10 -0.55 8.46 8.09 2quyB1 SER 176 HA -0.03 0.13 0.31 -0.75 4.49 4.14 2quyB1 SER 176 HB2 0.02 -0.05 0.04 -0.04 3.95 3.92 2quyB1 SER 176 HB3 -0.14 -0.04 0.02 -0.04 3.93 3.74 2quyB1 PRO 177 HA -1.30 0.06 0.29 -0.51 4.44 2.98 2quyB1 PRO 177 HB2 -0.65 -0.15 0.17 -0.04 2.28 1.60 2quyB1 PRO 177 HB3 -0.84 0.06 0.12 -0.04 2.02 1.31 2quyB1 PRO 177 HG2 -1.26 0.01 0.00 -0.04 2.03 0.74 2quyB1 PRO 177 HG3 -1.43 0.04 0.05 -0.04 2.03 0.66 2quyB1 PRO 177 HD2 -0.82 0.10 0.21 -0.04 3.68 3.13 2quyB1 PRO 177 HD3 -0.61 0.08 0.12 -0.04 3.65 3.20 2quyB1 GLY 178 H -0.50 0.07 0.12 -0.55 8.43 7.58 2quyB1 GLY 178 HA2 0.24 0.18 0.18 -0.51 4.01 4.10 2quyB1 GLY 178 HA3 0.08 0.01 0.31 -0.51 4.01 3.90 2quyB1 TYR 179 H 0.18 0.17 0.12 -0.55 8.29 8.21 2quyB1 TYR 179 HA 0.09 0.18 0.22 -0.75 4.56 4.30 2quyB1 TYR 179 HB2 -0.03 0.08 0.08 -0.04 3.06 3.16 2quyB1 TYR 179 HB3 -0.55 -0.03 0.10 -0.04 2.98 2.46 2quyB1 TYR 179 HD2 -0.22 0.04 -0.06 -0.04 7.15 6.87 2quyB1 TYR 179 HE2 0.14 0.10 -0.00 -0.04 6.85 7.05 2quyB1 GLU 180 H -0.11 0.08 -0.11 -0.55 8.60 7.92 2quyB1 GLU 180 HA -0.19 0.11 0.37 -0.75 4.29 3.82 2quyB1 GLU 180 HB2 0.14 0.03 0.07 -0.04 2.09 2.29 2quyB1 GLU 180 HB3 0.09 -0.04 0.01 -0.04 1.99 2.00 2quyB1 GLU 180 HG2 -0.00 0.02 -0.20 -0.04 2.34 2.11 2quyB1 GLU 180 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 2quyB1 TRP 181 H 0.07 0.11 -0.43 -0.55 7.97 7.17 2quyB1 TRP 181 HA -0.16 0.07 0.44 -0.75 4.62 4.22 2quyB1 TRP 181 HB2 -0.17 -0.09 0.06 -0.04 3.23 2.98 2quyB1 TRP 181 HB3 -0.39 0.14 0.00 -0.04 3.23 2.94 2quyB1 TRP 181 HD1 -0.07 -0.02 0.01 -0.04 7.22 7.11 2quyB1 TRP 181 HE1 -0.05 0.02 -0.00 -0.04 10.20 10.12 2quyB1 TRP 181 HE3 -0.91 0.07 -0.36 -0.04 7.59 6.34 2quyB1 TRP 181 HZ2 -0.05 0.02 -0.01 -0.04 7.44 7.36 2quyB1 TRP 181 HZ3 -0.21 0.01 -0.05 -0.04 7.13 6.84 2quyB1 TRP 181 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 2quyB1 HIS 182 H -0.14 0.36 -0.17 -0.55 8.41 7.92 2quyB1 HIS 182 HA -0.36 0.04 0.34 -0.75 4.63 3.89 2quyB1 HIS 182 HB2 -1.08 0.05 0.08 -0.04 3.26 2.27 2quyB1 HIS 182 HB3 -2.34 0.01 -0.05 -0.04 3.20 0.78 2quyB1 HIS 182 HD2 -0.06 -0.01 -0.28 -0.04 6.97 6.58 2quyB1 HIS 182 HE1 0.09 -0.09 -0.40 -0.04 7.75 7.31 2quyB1 GLN 183 H -0.54 0.62 -0.11 -0.55 8.47 7.90 2quyB1 GLN 183 HA -0.21 0.05 0.30 -0.75 4.36 3.74 2quyB1 GLN 183 HB2 -0.79 0.02 0.09 -0.04 2.15 1.43 2quyB1 GLN 183 HB3 -0.27 0.03 0.07 -0.04 2.02 1.81 2quyB1 GLN 183 HG2 -0.07 0.03 -0.04 -0.04 2.40 2.28 2quyB1 GLN 183 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.36 2quyB1 GLN 183 HE21 0.15 -0.01 -0.01 -0.04 6.97 7.05 2quyB1 GLN 183 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 2quyB1 THR 184 H -0.33 0.44 -0.27 -0.55 8.28 7.57 2quyB1 THR 184 HA -0.17 0.05 0.59 -0.75 4.39 4.10 2quyB1 THR 184 HB -0.45 0.13 0.18 -0.04 4.32 4.14 2quyB1 THR 184 HG23 -0.22 -0.02 -0.06 -0.04 1.22 0.88 2quyB1 ASN 185 H -0.65 0.56 -0.05 -0.55 8.53 7.85 2quyB1 ASN 185 HA -0.37 -0.04 0.41 -0.75 4.76 4.00 2quyB1 ASN 185 HB2 -1.43 0.05 0.14 -0.04 2.88 1.60 2quyB1 ASN 185 HB3 -0.37 0.13 0.11 -0.04 2.79 2.61 2quyB1 ASN 185 HD21 0.15 -0.03 -0.06 -0.04 7.03 7.05 2quyB1 ASN 185 HD22 0.08 0.03 -0.05 -0.04 7.74 7.76 2quyB1 LEU 186 H -0.11 0.40 -0.43 -0.55 8.37 7.67 2quyB1 LEU 186 HA 0.26 0.01 0.26 -0.75 4.35 4.14 2quyB1 LEU 186 HB2 0.01 0.17 0.04 -0.04 1.64 1.82 2quyB1 LEU 186 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.61 2quyB1 LEU 186 HG 0.06 0.14 0.01 -0.04 1.64 1.81 2quyB1 LEU 186 HD13 0.06 -0.00 0.01 -0.04 0.93 0.96 2quyB1 LEU 186 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2quyB1 ARG 187 H -0.03 0.50 -0.39 -0.55 8.46 7.98 2quyB1 ARG 187 HA 0.05 0.03 0.33 -0.75 4.34 3.99 2quyB1 ARG 187 HB2 -0.07 0.14 0.10 -0.04 1.90 2.03 2quyB1 ARG 187 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.70 2quyB1 ARG 187 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.63 2quyB1 ARG 187 HG3 -0.04 0.09 0.12 -0.04 1.67 1.80 2quyB1 ARG 187 HD2 -0.04 -0.04 0.05 -0.04 3.22 3.14 2quyB1 ARG 187 HD3 -0.08 0.02 0.10 -0.04 3.22 3.23 2quyB1 ALA 188 H -0.02 0.44 -0.21 -0.55 8.40 8.06 2quyB1 ALA 188 HA -0.19 0.03 0.59 -0.75 4.34 4.01 2quyB1 ALA 188 HB3 -0.31 0.01 0.11 -0.04 1.41 1.18 2quyB1 TYR 189 H 0.12 0.49 -0.43 -0.55 8.29 7.93 2quyB1 TYR 189 HA -0.14 0.21 0.98 -0.75 4.56 4.85 2quyB1 TYR 189 HB2 -0.19 0.11 0.07 -0.04 3.06 3.01 2quyB1 TYR 189 HB3 -0.56 -0.02 0.15 -0.04 2.98 2.51 2quyB1 TYR 189 HD2 -0.11 0.12 -0.11 -0.04 7.15 7.01 2quyB1 TYR 189 HE2 -0.05 0.09 -0.00 -0.04 6.85 6.84 2quyB1 ILE 190 H 0.03 0.29 -0.14 -0.55 8.25 7.88 2quyB1 ILE 190 HA 0.29 0.14 0.37 -0.75 4.18 4.22 2quyB1 ILE 190 HB 0.13 -0.02 0.10 -0.04 1.89 2.06 2quyB1 ILE 190 HG12 0.01 0.05 0.03 -0.04 1.49 1.54 2quyB1 ILE 190 HG13 0.03 0.00 -0.25 -0.04 1.21 0.95 2quyB1 ILE 190 HG23 0.12 0.01 0.07 -0.04 0.93 1.10 2quyB1 ILE 190 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 2quyB1 GLY 191 H -0.04 0.05 -0.43 -0.55 8.43 7.47 2quyB1 GLY 191 HA2 0.01 0.04 0.50 -0.51 4.01 4.05 2quyB1 GLY 191 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 2quyB1 VAL 192 H -0.11 0.51 -0.35 -0.55 8.24 7.74 2quyB1 VAL 192 HA -0.02 0.29 0.73 -0.75 4.13 4.37 2quyB1 VAL 192 HB -0.59 0.09 0.20 -0.04 2.12 1.78 2quyB1 VAL 192 HG13 -0.15 -0.04 -0.10 -0.04 0.97 0.64 2quyB1 VAL 192 HG23 -0.10 -0.02 -0.09 -0.04 0.95 0.70 2quyB1 THR 193 H 0.00 0.61 0.16 -0.55 8.28 8.50 2quyB1 THR 193 HA -0.29 0.24 0.80 -0.75 4.39 4.39 2quyB1 THR 193 HB -0.21 -0.04 0.13 -0.04 4.32 4.16 2quyB1 THR 193 HG23 0.06 0.07 -0.28 -0.04 1.22 1.03 2quyB1 PRO 194 HA -0.11 0.09 0.61 -0.51 4.44 4.51 2quyB1 PRO 194 HB2 -0.13 -0.01 -0.03 -0.04 2.28 2.07 2quyB1 PRO 194 HB3 -0.14 -0.00 0.10 -0.04 2.02 1.94 2quyB1 PRO 194 HG2 -0.26 0.06 0.07 -0.04 2.03 1.86 2quyB1 PRO 194 HG3 -0.36 0.07 0.01 -0.04 2.03 1.72 2quyB1 PRO 194 HD2 -0.50 0.07 0.18 -0.04 3.68 3.39 2quyB1 PRO 194 HD3 -1.79 0.22 0.17 -0.04 3.65 2.21 2quyB1 ASN 195 H -0.10 0.11 -0.30 -0.55 8.53 7.70 2quyB1 ASN 195 HA -0.05 0.13 0.46 -0.75 4.76 4.55 2quyB1 ASN 195 HB2 -0.03 0.02 -0.02 -0.04 2.88 2.81 2quyB1 ASN 195 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.77 2quyB1 ASN 195 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 2quyB1 ASN 195 HD22 -0.03 0.03 -0.06 -0.04 7.74 7.65 2quyB1 PRO 196 HA -0.03 -0.05 0.40 -0.51 4.44 4.25 2quyB1 PRO 196 HB2 -0.02 0.18 -0.07 -0.04 2.28 2.33 2quyB1 PRO 196 HB3 -0.02 -0.09 0.13 -0.04 2.02 2.00 2quyB1 PRO 196 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 2quyB1 PRO 196 HG3 -0.02 -0.00 0.13 -0.04 2.03 2.09 2quyB1 PRO 196 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 2quyB1 PRO 196 HD3 -0.03 0.16 0.27 -0.04 3.65 4.01 2quyB1 PRO 197 HA -0.02 0.06 0.50 -0.51 4.44 4.47 2quyB1 PRO 197 HB2 -0.03 0.14 -0.06 -0.04 2.28 2.29 2quyB1 PRO 197 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2quyB1 PRO 197 HG2 -0.05 0.02 -0.05 -0.04 2.03 1.91 2quyB1 PRO 197 HG3 -0.05 0.03 -0.02 -0.04 2.03 1.95 2quyB1 PRO 197 HD2 -0.03 -0.04 0.16 -0.04 3.68 3.73 2quyB1 PRO 197 HD3 -0.03 0.16 -0.09 -0.04 3.65 3.65 2quyB1 GLN 198 H -0.02 0.07 0.14 -0.55 8.47 8.12 2quyB1 GLN 198 HA -0.02 0.03 0.58 -0.75 4.36 4.20 2quyB1 GLN 198 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.18 2quyB1 GLN 198 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2quyB1 GLN 198 HG2 -0.01 -0.01 0.09 -0.04 2.40 2.43 2quyB1 GLN 198 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 2quyB1 GLN 198 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2quyB1 GLN 198 HE22 -0.01 0.09 -0.12 -0.04 7.69 7.60 2quyB1 ASP 199 H -0.02 0.03 0.18 -0.55 8.40 8.05 2quyB1 ASP 199 HA -0.03 0.17 0.61 -0.75 4.63 4.63 2quyB1 ASP 199 HB2 -0.01 -0.10 0.05 -0.04 2.71 2.61 2quyB1 ASP 199 HB3 -0.01 0.08 0.06 -0.04 2.70 2.78 2quyB1 ILE 200 H -0.02 0.45 0.35 -0.55 8.25 8.48 2quyB1 ILE 200 HA -0.01 0.13 0.80 -0.75 4.18 4.34 2quyB1 ILE 200 HB -0.02 0.02 0.12 -0.04 1.89 1.97 2quyB1 ILE 200 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.43 2quyB1 ILE 200 HG13 -0.02 -0.07 -0.31 -0.04 1.21 0.77 2quyB1 ILE 200 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 2quyB1 ILE 200 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 2quyB1 MET 201 H -0.01 0.14 0.18 -0.55 8.47 8.23 2quyB1 MET 201 HA -0.01 0.34 1.00 -0.75 4.52 5.10 2quyB1 MET 201 HB2 -0.01 -0.09 0.04 -0.04 2.15 2.06 2quyB1 MET 201 HB3 -0.01 0.22 -0.06 -0.04 2.03 2.15 2quyB1 MET 201 HG2 -0.01 -0.07 -0.09 -0.04 2.63 2.42 2quyB1 MET 201 HG3 -0.00 -0.02 -0.05 -0.04 2.56 2.45 2quyB1 MET 201 HE3 -0.00 0.01 -0.24 -0.04 2.10 1.82 2quyB1 MET 202 H -0.01 0.64 0.11 -0.55 8.47 8.67 2quyB1 MET 202 HA -0.01 0.10 0.48 -0.75 4.52 4.34 2quyB1 MET 202 HB2 -0.01 0.01 0.09 -0.04 2.15 2.21 2quyB1 MET 202 HB3 -0.00 -0.05 0.03 -0.04 2.03 1.97 2quyB1 MET 202 HG2 -0.01 -0.01 0.12 -0.04 2.63 2.69 2quyB1 MET 202 HG3 -0.01 0.09 -0.07 -0.04 2.56 2.53 2quyB1 MET 202 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.02 2quyB1 GLY 203 H -0.00 0.15 0.02 -0.55 8.43 8.05 2quyB1 GLY 203 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 2quyB1 GLY 203 HA3 -0.00 0.02 0.56 -0.51 4.01 4.08 2quyB1 ASP 204 H -0.00 0.11 0.19 -0.55 8.40 8.15 2quyB1 ASP 204 HA -0.00 0.18 0.62 -0.75 4.63 4.67 2quyB1 ASP 204 HB2 0.00 0.02 0.16 -0.04 2.71 2.84 2quyB1 ASP 204 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.70 2quyB1 LEU 205 H -0.00 0.53 -0.30 -0.55 8.37 8.05 2quyB1 LEU 205 HA 0.00 0.10 0.70 -0.75 4.35 4.39 2quyB1 LEU 205 HB2 0.00 -0.07 0.05 -0.04 1.64 1.59 2quyB1 LEU 205 HB3 0.00 0.13 0.19 -0.04 1.64 1.92 2quyB1 LEU 205 HG 0.00 0.04 -0.30 -0.04 1.64 1.34 2quyB1 LEU 205 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2quyB1 LEU 205 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2quyB1 ASP 206 H 0.00 0.16 0.17 -0.55 8.40 8.18 2quyB1 ASP 206 HA -0.01 0.19 0.79 -0.75 4.63 4.85 2quyB1 ASP 206 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.71 2quyB1 ASP 206 HB3 0.00 -0.04 0.14 -0.04 2.70 2.77 2quyB1 LEU 207 H -0.01 0.80 0.33 -0.55 8.37 8.94 2quyB1 LEU 207 HA -0.01 0.15 0.98 -0.75 4.35 4.71 2quyB1 LEU 207 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 2quyB1 LEU 207 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 2quyB1 LEU 207 HG -0.01 0.00 -0.32 -0.04 1.64 1.27 2quyB1 LEU 207 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2quyB1 LEU 207 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 2quyB1 THR 208 H -0.02 0.25 0.17 -0.55 8.28 8.13 2quyB1 THR 208 HA -0.04 0.17 0.84 -0.75 4.39 4.61 2quyB1 THR 208 HB -0.01 -0.06 -0.17 -0.04 4.32 4.04 2quyB1 THR 208 HG23 0.02 0.06 -0.09 -0.04 1.22 1.17 2quyB1 PRO 209 HA -0.22 0.04 0.44 -0.51 4.44 4.19 2quyB1 PRO 209 HB2 -0.02 0.15 -0.04 -0.04 2.28 2.33 2quyB1 PRO 209 HB3 -0.07 -0.05 0.05 -0.04 2.02 1.90 2quyB1 PRO 209 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 2quyB1 PRO 209 HG3 -0.06 0.08 0.03 -0.04 2.03 2.03 2quyB1 PRO 209 HD2 -0.02 0.10 0.17 -0.04 3.68 3.88 2quyB1 PRO 209 HD3 -0.04 0.15 0.15 -0.04 3.65 3.87 2quyB1 PHE 210 H -0.25 0.10 0.13 -0.55 8.34 7.77 2quyB1 PHE 210 HA -0.00 0.11 0.55 -0.75 4.62 4.52 2quyB1 PHE 210 HB2 -0.00 -0.03 0.07 -0.04 3.15 3.14 2quyB1 PHE 210 HB3 -0.00 0.00 0.02 -0.04 3.06 3.04 2quyB1 PHE 210 HD2 -0.00 0.04 0.02 -0.04 7.28 7.29 2quyB1 PHE 210 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 2quyB1 PHE 210 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2quyB1 GLY 211 H 0.09 0.02 -0.33 -0.55 8.43 7.66 2quyB1 GLY 211 HA2 0.05 0.15 0.54 -0.51 4.01 4.24 2quyB1 GLY 211 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 2quyB1 GLN 212 H 0.02 0.17 0.14 -0.55 8.47 8.25 2quyB1 GLN 212 HA -0.01 0.20 0.87 -0.75 4.36 4.67 2quyB1 GLN 212 HB2 -0.01 0.03 0.03 -0.04 2.15 2.15 2quyB1 GLN 212 HB3 -0.03 -0.02 0.17 -0.04 2.02 2.11 2quyB1 GLN 212 HG2 -0.00 -0.06 -0.16 -0.04 2.40 2.14 2quyB1 GLN 212 HG3 -0.02 0.03 -0.01 -0.04 2.39 2.35 2quyB1 GLN 212 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.91 2quyB1 GLN 212 HE22 -0.00 -0.04 -0.11 -0.04 7.69 7.50 2quyB1 GLY 213 H -0.02 0.21 0.15 -0.55 8.43 8.22 2quyB1 GLY 213 HA2 -0.03 0.12 0.34 -0.51 4.01 3.93 2quyB1 GLY 213 HA3 -0.00 0.16 0.45 -0.51 4.01 4.10 2quyB1 ALA 214 H -0.01 0.09 -0.25 -0.55 8.40 7.68 2quyB1 ALA 214 HA 0.00 0.12 0.25 -0.75 4.34 3.95 2quyB1 ALA 214 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2quyB1 GLY 215 H -0.01 -0.01 -0.49 -0.55 8.43 7.36 2quyB1 GLY 215 HA2 -0.01 0.07 0.39 -0.51 4.01 3.95 2quyB1 GLY 215 HA3 -0.02 0.14 0.07 -0.51 4.01 3.70 2quyB1 GLY 216 H 0.06 0.30 -0.38 -0.55 8.43 7.86 2quyB1 GLY 216 HA2 0.13 0.06 0.42 -0.51 4.01 4.11 2quyB1 GLY 216 HA3 0.20 -0.01 0.25 -0.51 4.01 3.93 2quyB1 LEU 217 H 0.02 0.46 -0.32 -0.55 8.37 7.98 2quyB1 LEU 217 HA 0.02 -0.09 0.36 -0.75 4.35 3.89 2quyB1 LEU 217 HB2 -0.01 0.00 0.14 -0.04 1.64 1.73 2quyB1 LEU 217 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 2quyB1 LEU 217 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 2quyB1 LEU 217 HD13 -0.00 -0.05 0.02 -0.04 0.93 0.86 2quyB1 LEU 217 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 2quyB1 GLY 218 H 0.02 0.08 0.13 -0.55 8.43 8.11 2quyB1 GLY 218 HA2 0.04 -0.09 0.32 -0.51 4.01 3.77 2quyB1 GLY 218 HA3 0.03 0.23 0.83 -0.51 4.01 4.59 2quyB1 LEU 219 H 0.01 0.54 -0.05 -0.55 8.37 8.33 2quyB1 LEU 219 HA -0.11 0.07 0.52 -0.75 4.35 4.08 2quyB1 LEU 219 HB2 -0.16 0.06 0.10 -0.04 1.64 1.60 2quyB1 LEU 219 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 2quyB1 LEU 219 HG -0.22 0.16 -0.09 -0.04 1.64 1.45 2quyB1 LEU 219 HD13 -0.48 -0.02 -0.10 -0.04 0.93 0.29 2quyB1 LEU 219 HD23 -0.48 -0.02 -0.05 -0.04 0.89 0.29 2quyB1 PRO 220 HA -0.02 0.02 0.66 -0.51 4.44 4.60 2quyB1 PRO 220 HB2 -0.05 -0.13 0.02 -0.04 2.28 2.08 2quyB1 PRO 220 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2quyB1 PRO 220 HG2 -0.14 0.05 0.11 -0.04 2.03 2.01 2quyB1 PRO 220 HG3 -0.11 -0.02 0.06 -0.04 2.03 1.91 2quyB1 PRO 220 HD2 -0.35 0.08 0.26 -0.04 3.68 3.64 2quyB1 PRO 220 HD3 -0.09 0.27 0.25 -0.04 3.65 4.04 2quyB1 GLY 221 H -0.05 0.03 0.15 -0.55 8.43 8.01 2quyB1 GLY 221 HA2 -0.12 0.33 0.91 -0.51 4.01 4.62 2quyB1 GLY 221 HA3 -0.09 -0.01 0.30 -0.51 4.01 3.71 2quyB1 ASP 222 H -0.10 -0.07 -0.01 -0.55 8.40 7.68 2quyB1 ASP 222 HA -0.21 0.16 0.57 -0.75 4.63 4.40 2quyB1 ASP 222 HB2 0.00 -0.06 0.14 -0.04 2.71 2.76 2quyB1 ASP 222 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 2quyB1 PHE 223 H 0.11 0.10 0.10 -0.55 8.34 8.10 2quyB1 PHE 223 HA 0.03 0.35 0.74 -0.75 4.62 4.99 2quyB1 PHE 223 HB2 0.03 -0.05 0.06 -0.04 3.15 3.14 2quyB1 PHE 223 HB3 0.03 0.01 0.10 -0.04 3.06 3.16 2quyB1 PHE 223 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.16 2quyB1 PHE 223 HE2 0.04 -0.03 -0.19 -0.04 7.38 7.15 2quyB1 PHE 223 HZ 0.04 0.08 -0.07 -0.04 7.32 7.33 2quyB1 THR 224 H 0.07 -0.00 -0.26 -0.55 8.28 7.53 2quyB1 THR 224 HA 0.09 0.17 0.46 -0.75 4.39 4.35 2quyB1 THR 224 HB 0.05 0.04 0.12 -0.04 4.32 4.50 2quyB1 THR 224 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 2quyB1 PRO 225 HA 0.14 0.16 0.46 -0.51 4.44 4.69 2quyB1 PRO 225 HB2 0.20 0.39 -0.06 -0.04 2.28 2.77 2quyB1 PRO 225 HB3 0.15 -0.10 0.13 -0.04 2.02 2.16 2quyB1 PRO 225 HG2 0.06 0.11 0.10 -0.04 2.03 2.26 2quyB1 PRO 225 HG3 0.09 -0.01 0.11 -0.04 2.03 2.19 2quyB1 PRO 225 HD2 0.06 0.03 0.23 -0.04 3.68 3.96 2quyB1 PRO 225 HD3 0.08 0.19 0.21 -0.04 3.65 4.10 2quyB1 SER 226 H 0.14 0.09 -0.17 -0.55 8.46 7.97 2quyB1 SER 226 HA 0.50 0.11 0.41 -0.75 4.49 4.76 2quyB1 SER 226 HB2 0.37 0.05 -0.03 -0.04 3.95 4.30 2quyB1 SER 226 HB3 0.24 0.04 0.06 -0.04 3.93 4.23 2quyB1 ALA 227 H 0.09 0.01 -0.28 -0.55 8.40 7.67 2quyB1 ALA 227 HA -0.04 0.08 0.41 -0.75 4.34 4.03 2quyB1 ALA 227 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 2quyB1 ARG 228 H 0.09 0.54 -0.26 -0.55 8.46 8.28 2quyB1 ARG 228 HA 0.03 0.11 0.28 -0.75 4.34 4.01 2quyB1 ARG 228 HB2 0.11 0.00 0.05 -0.04 1.90 2.02 2quyB1 ARG 228 HB3 0.08 -0.05 -0.04 -0.04 1.80 1.74 2quyB1 ARG 228 HG2 0.19 0.02 -0.06 -0.04 1.67 1.79 2quyB1 ARG 228 HG3 0.15 0.20 -0.24 -0.04 1.67 1.74 2quyB1 ARG 228 HD2 0.16 0.00 -0.07 -0.04 3.22 3.27 2quyB1 ARG 228 HD3 0.20 0.08 -0.08 -0.04 3.22 3.38 2quyB1 PHE 229 H 0.20 0.45 -0.28 -0.55 8.34 8.16 2quyB1 PHE 229 HA -0.06 -0.02 0.30 -0.75 4.62 4.08 2quyB1 PHE 229 HB2 -0.25 0.11 0.12 -0.04 3.15 3.09 2quyB1 PHE 229 HB3 0.05 0.10 0.08 -0.04 3.06 3.25 2quyB1 PHE 229 HD2 -0.23 0.01 -0.25 -0.04 7.28 6.77 2quyB1 PHE 229 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.20 2quyB1 PHE 229 HZ 0.00 -0.05 -0.09 -0.04 7.32 7.14 2quyB1 LEU 230 H 0.12 0.50 -0.24 -0.55 8.37 8.21 2quyB1 LEU 230 HA 0.15 -0.02 0.37 -0.75 4.35 4.10 2quyB1 LEU 230 HB2 -0.20 0.14 0.17 -0.04 1.64 1.71 2quyB1 LEU 230 HB3 -0.31 -0.01 0.03 -0.04 1.64 1.32 2quyB1 LEU 230 HG -0.01 0.09 0.03 -0.04 1.64 1.71 2quyB1 LEU 230 HD13 -0.79 -0.02 -0.03 -0.04 0.93 0.04 2quyB1 LEU 230 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 2quyB1 ARG 231 H -0.12 0.59 -0.13 -0.55 8.46 8.24 2quyB1 ARG 231 HA -0.64 0.01 0.36 -0.75 4.34 3.32 2quyB1 ARG 231 HB2 -0.09 0.06 0.06 -0.04 1.90 1.89 2quyB1 ARG 231 HB3 -0.16 -0.05 -0.04 -0.04 1.80 1.51 2quyB1 ARG 231 HG2 -0.31 -0.10 -0.01 -0.04 1.67 1.21 2quyB1 ARG 231 HG3 -0.15 0.18 0.04 -0.04 1.67 1.70 2quyB1 ARG 231 HD2 0.06 -0.11 -0.01 -0.04 3.22 3.12 2quyB1 ARG 231 HD3 -0.06 0.12 0.04 -0.04 3.22 3.28 2quyB1 VAL 232 H -0.10 0.62 -0.12 -0.55 8.24 8.08 2quyB1 VAL 232 HA 0.00 0.04 0.36 -0.75 4.13 3.78 2quyB1 VAL 232 HB -0.22 0.04 0.09 -0.04 2.12 1.99 2quyB1 VAL 232 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 2quyB1 VAL 232 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2quyB1 ALA 233 H -0.21 0.67 -0.15 -0.55 8.40 8.16 2quyB1 ALA 233 HA -0.20 0.03 0.35 -0.75 4.34 3.76 2quyB1 ALA 233 HB3 -0.23 -0.02 0.05 -0.04 1.41 1.17 2quyB1 TYR 234 H -0.09 0.76 -0.01 -0.55 8.29 8.40 2quyB1 TYR 234 HA -0.02 0.02 0.52 -0.75 4.56 4.32 2quyB1 TYR 234 HB2 -0.55 0.16 0.15 -0.04 3.06 2.78 2quyB1 TYR 234 HB3 -0.30 -0.02 0.02 -0.04 2.98 2.65 2quyB1 TYR 234 HD2 0.05 0.08 0.10 -0.04 7.15 7.34 2quyB1 TYR 234 HE2 0.09 -0.05 0.02 -0.04 6.85 6.87 2quyB1 TRP 235 H -0.05 0.70 -0.08 -0.55 7.97 7.99 2quyB1 TRP 235 HA 0.14 0.01 0.49 -0.75 4.62 4.51 2quyB1 TRP 235 HB2 0.05 0.13 0.10 -0.04 3.23 3.46 2quyB1 TRP 235 HB3 0.06 -0.11 0.05 -0.04 3.23 3.19 2quyB1 TRP 235 HD1 0.04 0.02 -0.01 -0.04 7.22 7.23 2quyB1 TRP 235 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.15 2quyB1 TRP 235 HE3 0.25 0.07 -0.51 -0.04 7.59 7.36 2quyB1 TRP 235 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2quyB1 TRP 235 HZ3 0.10 0.02 -0.28 -0.04 7.13 6.93 2quyB1 TRP 235 HH2 0.00 -0.00 -0.12 -0.04 7.19 7.02 2quyB1 LYS 236 H 0.08 0.69 -0.18 -0.55 8.42 8.46 2quyB1 LYS 236 HA 0.06 -0.05 0.51 -0.75 4.32 4.08 2quyB1 LYS 236 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 2quyB1 LYS 236 HB3 -0.06 0.13 0.19 -0.04 1.79 2.00 2quyB1 LYS 236 HG2 -0.04 -0.02 -0.23 -0.04 1.46 1.13 2quyB1 LYS 236 HG3 -0.01 -0.11 0.06 -0.04 1.46 1.36 2quyB1 LYS 236 HD2 -0.04 -0.01 0.11 -0.04 1.69 1.71 2quyB1 LYS 236 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 2quyB1 LYS 236 HE2 -0.03 -0.08 0.05 -0.04 2.99 2.89 2quyB1 LYS 236 HE3 -0.02 -0.14 0.15 -0.04 2.99 2.95 2quyB1 LYS 237 H -0.06 0.49 -0.19 -0.55 8.42 8.11 2quyB1 LYS 237 HA -0.15 -0.03 0.40 -0.75 4.32 3.78 2quyB1 LYS 237 HB2 -0.31 -0.02 0.15 -0.04 1.87 1.64 2quyB1 LYS 237 HB3 -0.39 0.16 0.21 -0.04 1.79 1.72 2quyB1 LYS 237 HG2 -1.01 -0.00 -0.29 -0.04 1.46 0.12 2quyB1 LYS 237 HG3 -0.34 -0.08 0.05 -0.04 1.46 1.05 2quyB1 LYS 237 HD2 -0.30 -0.05 0.01 -0.04 1.69 1.31 2quyB1 LYS 237 HD3 -0.57 0.07 0.01 -0.04 1.68 1.16 2quyB1 LYS 237 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.88 2quyB1 LYS 237 HE3 -0.41 -0.01 -0.02 -0.04 2.99 2.51 2quyB1 TYR 238 H 0.22 0.43 -0.13 -0.55 8.29 8.26 2quyB1 TYR 238 HA 0.08 0.13 0.67 -0.75 4.56 4.69 2quyB1 TYR 238 HB2 0.31 0.07 0.04 -0.04 3.06 3.44 2quyB1 TYR 238 HB3 0.10 -0.12 0.07 -0.04 2.98 2.99 2quyB1 TYR 238 HD2 0.29 0.03 -0.01 -0.04 7.15 7.41 2quyB1 TYR 238 HE2 0.24 0.08 0.05 -0.04 6.85 7.18 2quyB1 THR 239 H 0.15 0.47 -0.21 -0.55 8.28 8.14 2quyB1 THR 239 HA 0.03 -0.09 0.43 -0.75 4.39 4.00 2quyB1 THR 239 HB 0.06 0.08 0.10 -0.04 4.32 4.53 2quyB1 THR 239 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 2quyB1 GLU 240 H -0.00 0.01 0.15 -0.55 8.60 8.21 2quyB1 GLU 240 HA 0.02 0.06 0.40 -0.75 4.29 4.01 2quyB1 GLU 240 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.99 2quyB1 GLU 240 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 2quyB1 GLU 240 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 2quyB1 GLU 240 HG3 -0.02 0.02 0.12 -0.04 2.34 2.42 2quyB1 LYS 241 H 0.00 0.06 0.15 -0.55 8.42 8.09 2quyB1 LYS 241 HA -0.00 0.11 0.39 -0.75 4.32 4.07 2quyB1 LYS 241 HB2 -0.00 -0.09 0.09 -0.04 1.87 1.82 2quyB1 LYS 241 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 2quyB1 LYS 241 HG2 0.00 0.02 0.13 -0.04 1.46 1.57 2quyB1 LYS 241 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.43 2quyB1 LYS 241 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.67 2quyB1 LYS 241 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 2quyB1 LYS 241 HE2 -0.01 0.24 0.02 -0.04 2.99 3.21 2quyB1 LYS 241 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.92 2quyB1 ALA 242 H -0.01 0.20 0.15 -0.55 8.40 8.18 2quyB1 ALA 242 HA -0.02 0.10 0.59 -0.75 4.34 4.25 2quyB1 ALA 242 HB3 -0.04 0.01 -0.12 -0.04 1.41 1.21 2quyB1 LYS 243 H -0.02 0.14 0.16 -0.55 8.42 8.14 2quyB1 LYS 243 HA -0.01 0.09 0.54 -0.75 4.32 4.18 2quyB1 LYS 243 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 2quyB1 LYS 243 HB3 -0.01 0.13 0.06 -0.04 1.79 1.92 2quyB1 LYS 243 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 2quyB1 LYS 243 HG3 -0.02 -0.05 -0.18 -0.04 1.46 1.17 2quyB1 LYS 243 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2quyB1 LYS 243 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 2quyB1 LYS 243 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.98 2quyB1 LYS 243 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2quyB1 ASN 244 H -0.03 0.12 -0.04 -0.55 8.53 8.03 2quyB1 ASN 244 HA -0.02 0.20 0.62 -0.75 4.76 4.81 2quyB1 ASN 244 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.90 2quyB1 ASN 244 HB3 -0.02 0.24 -0.13 -0.04 2.79 2.84 2quyB1 ASN 244 HD21 -0.02 0.06 -0.05 -0.04 7.03 6.98 2quyB1 ASN 244 HD22 -0.02 0.14 -0.11 -0.04 7.74 7.71 2quyB1 GLU 245 H -0.02 0.26 0.10 -0.55 8.60 8.39 2quyB1 GLU 245 HA -0.06 0.11 0.30 -0.75 4.29 3.89 2quyB1 GLU 245 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 2quyB1 GLU 245 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 2quyB1 GLU 245 HG2 -0.03 0.03 -0.26 -0.04 2.34 2.04 2quyB1 GLU 245 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2quyB1 THR 246 H -0.06 0.11 -0.14 -0.55 8.28 7.65 2quyB1 THR 246 HA -0.21 0.13 0.39 -0.75 4.39 3.95 2quyB1 THR 246 HB -0.06 -0.05 0.05 -0.04 4.32 4.22 2quyB1 THR 246 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 2quyB1 GLU 247 H -0.07 0.03 -0.21 -0.55 8.60 7.81 2quyB1 GLU 247 HA -0.07 0.12 0.42 -0.75 4.29 4.00 2quyB1 GLU 247 HB2 -0.05 -0.18 0.10 -0.04 2.09 1.92 2quyB1 GLU 247 HB3 -0.04 0.12 0.07 -0.04 1.99 2.10 2quyB1 GLU 247 HG2 -0.03 0.10 0.03 -0.04 2.34 2.39 2quyB1 GLU 247 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.25 2quyB1 GLY 248 H -0.11 0.28 -0.51 -0.55 8.43 7.54 2quyB1 GLY 248 HA2 -0.09 0.06 0.34 -0.51 4.01 3.80 2quyB1 GLY 248 HA3 -0.12 0.05 0.20 -0.51 4.01 3.63 2quyB1 VAL 249 H -0.32 0.43 -0.13 -0.55 8.24 7.67 2quyB1 VAL 249 HA -0.60 0.05 0.34 -0.75 4.13 3.16 2quyB1 VAL 249 HB -0.56 0.08 0.11 -0.04 2.12 1.70 2quyB1 VAL 249 HG13 -0.95 0.00 -0.20 -0.04 0.97 -0.22 2quyB1 VAL 249 HG23 -1.16 0.03 -0.08 -0.04 0.95 -0.30 2quyB1 THR 250 H -0.26 0.47 -0.10 -0.55 8.28 7.84 2quyB1 THR 250 HA -0.20 0.03 0.35 -0.75 4.39 3.82 2quyB1 THR 250 HB -0.07 0.04 0.16 -0.04 4.32 4.41 2quyB1 THR 250 HG23 0.06 0.00 -0.09 -0.04 1.22 1.14 2quyB1 ASN 251 H -0.08 0.66 -0.20 -0.55 8.53 8.37 2quyB1 ASN 251 HA 0.15 0.01 0.31 -0.75 4.76 4.47 2quyB1 ASN 251 HB2 -0.04 0.03 0.10 -0.04 2.88 2.94 2quyB1 ASN 251 HB3 0.01 0.05 -0.09 -0.04 2.79 2.72 2quyB1 ASN 251 HD21 -0.01 -0.03 -0.21 -0.04 7.03 6.74 2quyB1 ASN 251 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 2quyB1 LEU 252 H -0.13 0.56 -0.18 -0.55 8.37 8.08 2quyB1 LEU 252 HA 0.00 0.06 0.35 -0.75 4.35 4.00 2quyB1 LEU 252 HB2 -0.28 0.08 0.10 -0.04 1.64 1.49 2quyB1 LEU 252 HB3 -0.04 -0.04 -0.11 -0.04 1.64 1.42 2quyB1 LEU 252 HG -0.09 0.07 -0.03 -0.04 1.64 1.54 2quyB1 LEU 252 HD13 -0.15 -0.05 -0.28 -0.04 0.93 0.41 2quyB1 LEU 252 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.61 2quyB1 PHE 253 H -0.06 0.52 -0.34 -0.55 8.34 7.90 2quyB1 PHE 253 HA -0.08 0.02 0.25 -0.75 4.62 4.06 2quyB1 PHE 253 HB2 -0.20 0.10 0.05 -0.04 3.15 3.06 2quyB1 PHE 253 HB3 -0.15 -0.03 -0.06 -0.04 3.06 2.78 2quyB1 PHE 253 HD2 -0.11 -0.02 -0.28 -0.04 7.28 6.82 2quyB1 PHE 253 HE2 -0.08 0.05 -0.39 -0.04 7.38 6.92 2quyB1 PHE 253 HZ -0.03 -0.04 -0.39 -0.04 7.32 6.82 2quyB1 HIS 254 H 0.02 0.51 -0.12 -0.55 8.41 8.27 2quyB1 HIS 254 HA 0.04 0.00 0.50 -0.75 4.63 4.42 2quyB1 HIS 254 HB2 0.01 0.09 0.15 -0.04 3.26 3.47 2quyB1 HIS 254 HB3 -0.00 -0.01 -0.06 -0.04 3.20 3.08 2quyB1 HIS 254 HD2 -0.00 0.00 0.00 -0.04 6.97 6.92 2quyB1 HIS 254 HE1 -0.02 -0.07 -0.06 -0.04 7.75 7.55 2quyB1 ILE 255 H 0.14 0.60 -0.21 -0.55 8.25 8.22 2quyB1 ILE 255 HA 0.19 0.03 0.33 -0.75 4.18 3.98 2quyB1 ILE 255 HB 0.08 0.07 0.08 -0.04 1.89 2.09 2quyB1 ILE 255 HG12 0.17 0.01 -0.22 -0.04 1.49 1.42 2quyB1 ILE 255 HG13 0.11 -0.03 -0.04 -0.04 1.21 1.21 2quyB1 ILE 255 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.86 2quyB1 ILE 255 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.76 2quyB1 LEU 256 H 0.10 0.54 -0.25 -0.55 8.37 8.22 2quyB1 LEU 256 HA 0.07 0.05 0.31 -0.75 4.35 4.02 2quyB1 LEU 256 HB2 0.04 0.07 -0.05 -0.04 1.64 1.66 2quyB1 LEU 256 HB3 -0.02 -0.08 -0.12 -0.04 1.64 1.38 2quyB1 LEU 256 HG 0.04 0.13 -0.13 -0.04 1.64 1.64 2quyB1 LEU 256 HD13 0.01 -0.02 -0.38 -0.04 0.93 0.49 2quyB1 LEU 256 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.57 2quyB1 SER 257 H 0.08 0.41 -0.44 -0.55 8.46 7.96 2quyB1 SER 257 HA 0.03 -0.03 0.49 -0.75 4.49 4.23 2quyB1 SER 257 HB2 0.05 -0.09 0.07 -0.04 3.95 3.95 2quyB1 SER 257 HB3 0.05 0.05 0.11 -0.04 3.93 4.10 2quyB1 SER 258 H 0.16 0.41 -0.42 -0.55 8.46 8.07 2quyB1 SER 258 HA 0.17 0.05 0.36 -0.75 4.49 4.32 2quyB1 SER 258 HB2 0.28 -0.03 0.05 -0.04 3.95 4.21 2quyB1 SER 258 HB3 0.35 -0.03 0.04 -0.04 3.93 4.25 2quyB1 VAL 259 H 0.14 0.42 -0.53 -0.55 8.24 7.72 2quyB1 VAL 259 HA 0.43 0.19 0.68 -0.75 4.13 4.69 2quyB1 VAL 259 HB 0.17 -0.06 0.08 -0.04 2.12 2.26 2quyB1 VAL 259 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 2quyB1 VAL 259 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.85 2quyB1 ASN 260 H 0.15 0.36 -0.24 -0.55 8.53 8.26 2quyB1 ASN 260 HA -0.02 -0.03 0.65 -0.75 4.76 4.62 2quyB1 ASN 260 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 2quyB1 ASN 260 HB3 0.05 0.16 0.18 -0.04 2.79 3.14 2quyB1 ASN 260 HD21 -0.07 -0.05 -0.20 -0.04 7.03 6.67 2quyB1 ASN 260 HD22 0.00 0.03 -0.18 -0.04 7.74 7.55 2quyB1 ILE 261 H -0.10 0.05 0.13 -0.55 8.25 7.78 2quyB1 ILE 261 HA -0.63 0.27 0.63 -0.75 4.18 3.69 2quyB1 ILE 261 HB -0.19 -0.24 0.17 -0.04 1.89 1.59 2quyB1 ILE 261 HG12 -1.43 0.07 -0.23 -0.04 1.49 -0.15 2quyB1 ILE 261 HG13 -0.31 0.09 -0.09 -0.04 1.21 0.87 2quyB1 ILE 261 HG23 -0.44 0.06 -0.04 -0.04 0.93 0.47 2quyB1 ILE 261 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.54 2quyB1 PRO 262 HA 0.29 0.05 0.50 -0.51 4.44 4.78 2quyB1 PRO 262 HB2 0.06 0.01 -0.11 -0.04 2.28 2.20 2quyB1 PRO 262 HB3 0.09 0.02 0.07 -0.04 2.02 2.16 2quyB1 PRO 262 HG2 0.08 0.03 0.05 -0.04 2.03 2.15 2quyB1 PRO 262 HG3 0.05 0.08 0.03 -0.04 2.03 2.14 2quyB1 PRO 262 HD2 -0.05 0.01 0.18 -0.04 3.68 3.78 2quyB1 PRO 262 HD3 -0.05 0.44 0.33 -0.04 3.65 4.32 2quyB1 LYS 263 H 0.19 0.12 0.15 -0.55 8.42 8.32 2quyB1 LYS 263 HA -0.11 0.05 0.29 -0.75 4.32 3.80 2quyB1 LYS 263 HB2 -0.18 -0.00 0.13 -0.04 1.87 1.78 2quyB1 LYS 263 HB3 -0.26 0.02 -0.06 -0.04 1.79 1.45 2quyB1 LYS 263 HG2 -1.20 0.02 -0.03 -0.04 1.46 0.21 2quyB1 LYS 263 HG3 -1.27 0.01 0.02 -0.04 1.46 0.17 2quyB1 LYS 263 HD2 -0.57 0.00 0.01 -0.04 1.69 1.10 2quyB1 LYS 263 HD3 -0.50 -0.00 -0.01 -0.04 1.68 1.13 2quyB1 LYS 263 HE2 -1.69 0.02 -0.04 -0.04 2.99 1.24 2quyB1 LYS 263 HE3 -1.54 0.01 -0.03 -0.04 2.99 1.39 2quyB1 GLY 264 H -0.04 0.14 0.10 -0.55 8.43 8.08 2quyB1 GLY 264 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 2quyB1 GLY 264 HA3 -0.02 0.17 0.65 -0.51 4.01 4.31 2quyB1 VAL 265 H -0.00 0.39 -0.27 -0.55 8.24 7.80 2quyB1 VAL 265 HA 0.05 0.06 0.33 -0.75 4.13 3.82 2quyB1 VAL 265 HB -0.01 0.25 0.07 -0.04 2.12 2.39 2quyB1 VAL 265 HG13 0.16 -0.01 -0.06 -0.04 0.97 1.02 2quyB1 VAL 265 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.90 2quyB1 VAL 266 H -0.01 0.15 -0.05 -0.55 8.24 7.77 2quyB1 VAL 266 HA 0.04 0.17 0.89 -0.75 4.13 4.47 2quyB1 VAL 266 HB -0.05 0.19 0.16 -0.04 2.12 2.38 2quyB1 VAL 266 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 2quyB1 VAL 266 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 2quyB1 LEU 267 H 0.01 0.21 0.09 -0.55 8.37 8.13 2quyB1 LEU 267 HA -0.02 0.31 0.86 -0.75 4.35 4.74 2quyB1 LEU 267 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.58 2quyB1 LEU 267 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.46 2quyB1 LEU 267 HG -0.00 0.04 -0.31 -0.04 1.64 1.33 2quyB1 LEU 267 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.83 2quyB1 LEU 267 HD23 -0.02 0.03 -0.27 -0.04 0.89 0.59 2quyB1 THR 268 H -0.04 0.44 0.17 -0.55 8.28 8.31 2quyB1 THR 268 HA -0.03 0.20 0.67 -0.75 4.39 4.47 2quyB1 THR 268 HB -0.06 -0.04 0.18 -0.04 4.32 4.36 2quyB1 THR 268 HG23 -0.10 0.09 -0.02 -0.04 1.22 1.14 2quyB1 ASN 269 H -0.03 0.18 0.15 -0.55 8.53 8.28 2quyB1 ASN 269 HA -0.02 0.19 0.57 -0.75 4.76 4.75 2quyB1 ASN 269 HB2 -0.02 0.05 0.17 -0.04 2.88 3.04 2quyB1 ASN 269 HB3 -0.02 0.03 0.12 -0.04 2.79 2.88 2quyB1 ASN 269 HD21 -0.03 0.01 0.02 -0.04 7.03 6.98 2quyB1 ASN 269 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 2quyB1 GLU 270 H -0.04 -0.04 -0.48 -0.55 8.60 7.50 2quyB1 GLU 270 HA -0.02 0.28 0.86 -0.75 4.29 4.65 2quyB1 GLU 270 HB2 -0.04 -0.07 0.03 -0.04 2.09 1.97 2quyB1 GLU 270 HB3 -0.02 0.06 0.16 -0.04 1.99 2.14 2quyB1 GLU 270 HG2 -0.03 0.10 -0.04 -0.04 2.34 2.34 2quyB1 GLU 270 HG3 -0.04 -0.10 -0.19 -0.04 2.34 1.97 2quyB1 GLY 271 H -0.02 0.46 -0.35 -0.55 8.43 7.97 2quyB1 GLY 271 HA2 -0.02 0.09 0.23 -0.51 4.01 3.81 2quyB1 GLY 271 HA3 -0.02 0.07 0.19 -0.51 4.01 3.74 2quyB1 LYS 272 H -0.04 -0.12 -0.41 -0.55 8.42 7.31 2quyB1 LYS 272 HA -0.02 0.18 0.78 -0.75 4.32 4.51 2quyB1 LYS 272 HB2 -0.07 -0.15 0.01 -0.04 1.87 1.62 2quyB1 LYS 272 HB3 -0.05 0.16 0.04 -0.04 1.79 1.90 2quyB1 LYS 272 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.25 2quyB1 LYS 272 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2quyB1 LYS 272 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 2quyB1 LYS 272 HD3 -0.02 0.06 -0.15 -0.04 1.68 1.53 2quyB1 LYS 272 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2quyB1 LYS 272 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.02 2quyB1 THR 273 H -0.01 0.16 0.21 -0.55 8.28 8.09 2quyB1 THR 273 HA -0.01 0.22 0.71 -0.75 4.39 4.56 2quyB1 THR 273 HB -0.00 0.02 0.16 -0.04 4.32 4.45 2quyB1 THR 273 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.17 2quyB1 ASP 274 H -0.01 0.64 0.28 -0.55 8.40 8.76 2quyB1 ASP 274 HA -0.09 0.17 0.53 -0.75 4.63 4.49 2quyB1 ASP 274 HB2 -0.10 -0.08 -0.11 -0.04 2.71 2.38 2quyB1 ASP 274 HB3 -0.06 0.02 0.06 -0.04 2.70 2.69 2quyB1 TYR 275 H -0.27 0.53 0.29 -0.55 8.29 8.28 2quyB1 TYR 275 HA -0.12 0.23 0.84 -0.75 4.56 4.76 2quyB1 TYR 275 HB2 -0.11 0.12 -0.06 -0.04 3.06 2.97 2quyB1 TYR 275 HB3 -0.14 -0.11 -0.38 -0.04 2.98 2.31 2quyB1 TYR 275 HD2 -0.22 0.09 -0.29 -0.04 7.15 6.69 2quyB1 TYR 275 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.61 2quyB1 THR 276 H 0.14 0.55 0.24 -0.55 8.28 8.66 2quyB1 THR 276 HA -0.13 0.17 0.55 -0.75 4.39 4.23 2quyB1 THR 276 HB 0.06 0.04 0.17 -0.04 4.32 4.55 2quyB1 THR 276 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.92 2quyB1 ILE 277 H -0.23 0.61 0.56 -0.55 8.25 8.64 2quyB1 ILE 277 HA 0.11 -0.01 0.43 -0.75 4.18 3.95 2quyB1 ILE 277 HB -0.04 0.05 0.18 -0.04 1.89 2.04 2quyB1 ILE 277 HG12 -0.46 -0.06 -0.05 -0.04 1.49 0.87 2quyB1 ILE 277 HG13 -0.68 0.17 0.14 -0.04 1.21 0.79 2quyB1 ILE 277 HG23 0.38 -0.02 -0.12 -0.04 0.93 1.13 2quyB1 ILE 277 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 2quyB1 TYR 278 H -0.24 0.27 0.24 -0.55 8.29 8.02 2quyB1 TYR 278 HA -0.14 0.11 0.59 -0.75 4.56 4.37 2quyB1 TYR 278 HB2 -0.21 0.20 0.19 -0.04 3.06 3.20 2quyB1 TYR 278 HB3 -0.45 -0.02 -0.07 -0.04 2.98 2.40 2quyB1 TYR 278 HD2 0.14 0.02 -0.31 -0.04 7.15 6.96 2quyB1 TYR 278 HE2 0.26 0.00 -0.11 -0.04 6.85 6.97 2quyB1 THR 279 H 0.02 0.64 0.26 -0.55 8.28 8.65 2quyB1 THR 279 HA -0.14 0.26 1.06 -0.75 4.39 4.82 2quyB1 THR 279 HB -0.64 -0.09 0.06 -0.04 4.32 3.62 2quyB1 THR 279 HG23 -0.46 0.02 -0.14 -0.04 1.22 0.59 2quyB1 SER 280 H 0.12 0.64 0.38 -0.55 8.46 9.05 2quyB1 SER 280 HA 0.27 0.25 1.17 -0.75 4.49 5.42 2quyB1 SER 280 HB2 -0.17 0.06 0.18 -0.04 3.95 3.98 2quyB1 SER 280 HB3 0.39 -0.07 -0.04 -0.04 3.93 4.17 2quyB1 ALA 281 H 0.05 0.57 0.41 -0.55 8.40 8.88 2quyB1 ALA 281 HA -0.01 0.31 0.85 -0.75 4.34 4.74 2quyB1 ALA 281 HB3 -0.27 -0.02 -0.01 -0.04 1.41 1.06 2quyB1 MET 282 H 0.09 0.52 0.43 -0.55 8.47 8.95 2quyB1 MET 282 HA 0.21 0.26 0.94 -0.75 4.52 5.17 2quyB1 MET 282 HB2 0.26 0.02 0.04 -0.04 2.15 2.43 2quyB1 MET 282 HB3 0.32 0.01 -0.05 -0.04 2.03 2.27 2quyB1 MET 282 HG2 0.35 0.08 0.08 -0.04 2.63 3.10 2quyB1 MET 282 HG3 0.30 0.00 -0.16 -0.04 2.56 2.66 2quyB1 MET 282 HE3 0.24 0.04 -0.28 -0.04 2.10 2.06 2quyB1 CYS 283 H 0.17 0.49 0.28 -0.55 8.50 8.89 2quyB1 CYS 283 HA 0.09 0.35 1.18 -0.75 4.58 5.45 2quyB1 CYS 283 HB2 0.12 0.06 -0.07 -0.04 2.97 3.04 2quyB1 CYS 283 HB3 0.15 -0.12 0.18 -0.04 2.97 3.14 2quyB1 ALA 284 H 0.07 0.68 0.35 -0.55 8.40 8.96 2quyB1 ALA 284 HA 0.06 0.08 0.41 -0.75 4.34 4.14 2quyB1 ALA 284 HB3 0.04 0.02 0.17 -0.04 1.41 1.59 2quyB1 GLN 285 H 0.04 0.02 0.02 -0.55 8.47 8.01 2quyB1 GLN 285 HA 0.02 0.18 0.49 -0.75 4.36 4.30 2quyB1 GLN 285 HB2 0.02 -0.13 0.16 -0.04 2.15 2.17 2quyB1 GLN 285 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 2quyB1 GLN 285 HG2 0.01 0.11 0.11 -0.04 2.40 2.59 2quyB1 GLN 285 HG3 0.01 0.05 0.09 -0.04 2.39 2.51 2quyB1 GLN 285 HE21 0.01 0.31 0.23 -0.04 6.97 7.48 2quyB1 GLN 285 HE22 0.01 -0.01 0.08 -0.04 7.69 7.73 2quyB1 SER 286 H 0.05 -0.02 -0.14 -0.55 8.46 7.80 2quyB1 SER 286 HA 0.03 0.24 0.56 -0.75 4.49 4.57 2quyB1 SER 286 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 2quyB1 SER 286 HB3 0.05 -0.02 0.02 -0.04 3.93 3.94 2quyB1 LYS 287 H 0.06 0.29 -0.20 -0.55 8.42 8.02 2quyB1 LYS 287 HA 0.08 0.15 0.31 -0.75 4.32 4.10 2quyB1 LYS 287 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 2quyB1 LYS 287 HB3 0.05 -0.09 0.14 -0.04 1.79 1.85 2quyB1 LYS 287 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 2quyB1 LYS 287 HG3 0.04 0.10 -0.02 -0.04 1.46 1.54 2quyB1 LYS 287 HD2 0.02 -0.06 -0.64 -0.04 1.69 0.97 2quyB1 LYS 287 HD3 0.02 -0.07 -0.12 -0.04 1.68 1.46 2quyB1 LYS 287 HE2 -0.00 0.24 -0.02 -0.04 2.99 3.17 2quyB1 LYS 287 HE3 0.01 0.04 -0.09 -0.04 2.99 2.90 2quyB1 ASN 288 H 0.06 -0.03 -0.16 -0.55 8.53 7.86 2quyB1 ASN 288 HA -0.08 0.21 0.87 -0.75 4.76 5.01 2quyB1 ASN 288 HB2 0.07 -0.12 0.02 -0.04 2.88 2.81 2quyB1 ASN 288 HB3 -0.54 0.05 -0.11 -0.04 2.79 2.15 2quyB1 ASN 288 HD21 0.02 0.04 -0.06 -0.04 7.03 6.99 2quyB1 ASN 288 HD22 0.11 -0.07 -0.07 -0.04 7.74 7.67 2quyB1 TYR 289 H -0.12 0.69 0.36 -0.55 8.29 8.68 2quyB1 TYR 289 HA 0.06 0.21 1.01 -0.75 4.56 5.09 2quyB1 TYR 289 HB2 0.02 0.01 -0.07 -0.04 3.06 2.98 2quyB1 TYR 289 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.98 2quyB1 TYR 289 HD2 0.12 -0.04 -0.18 -0.04 7.15 7.02 2quyB1 TYR 289 HE2 0.05 -0.02 -0.18 -0.04 6.85 6.66 2quyB1 TYR 290 H -0.34 0.75 0.44 -0.55 8.29 8.59 2quyB1 TYR 290 HA 0.00 0.32 1.06 -0.75 4.56 5.18 2quyB1 TYR 290 HB2 -0.14 -0.08 0.07 -0.04 3.06 2.88 2quyB1 TYR 290 HB3 -0.06 0.04 -0.04 -0.04 2.98 2.87 2quyB1 TYR 290 HD2 -0.10 0.11 -0.29 -0.04 7.15 6.83 2quyB1 TYR 290 HE2 -0.05 -0.02 -0.19 -0.04 6.85 6.54 2quyB1 PHE 291 H -0.01 0.58 0.40 -0.55 8.34 8.75 2quyB1 PHE 291 HA 0.12 0.21 0.82 -0.75 4.62 5.02 2quyB1 PHE 291 HB2 -0.04 0.08 0.08 -0.04 3.15 3.23 2quyB1 PHE 291 HB3 0.01 -0.02 -0.22 -0.04 3.06 2.79 2quyB1 PHE 291 HD2 -0.11 0.04 -0.31 -0.04 7.28 6.86 2quyB1 PHE 291 HE2 -0.13 -0.04 -0.15 -0.04 7.38 7.02 2quyB1 PHE 291 HZ 0.14 0.04 -0.13 -0.04 7.32 7.33 2quyB1 LYS 292 H -0.01 0.61 0.41 -0.55 8.42 8.87 2quyB1 LYS 292 HA -0.22 0.22 0.73 -0.75 4.32 4.30 2quyB1 LYS 292 HB2 -0.14 0.18 0.14 -0.04 1.87 2.01 2quyB1 LYS 292 HB3 -0.11 -0.02 -0.24 -0.04 1.79 1.38 2quyB1 LYS 292 HG2 -0.49 -0.04 -0.02 -0.04 1.46 0.87 2quyB1 LYS 292 HG3 -0.29 -0.04 -0.16 -0.04 1.46 0.93 2quyB1 LYS 292 HD2 -0.17 0.02 -0.06 -0.04 1.69 1.44 2quyB1 LYS 292 HD3 -0.13 -0.02 -0.10 -0.04 1.68 1.39 2quyB1 LYS 292 HE2 -0.92 -0.04 -0.12 -0.04 2.99 1.87 2quyB1 LYS 292 HE3 -0.36 0.00 -0.15 -0.04 2.99 2.45 2quyB1 LEU 293 H -0.11 0.71 0.30 -0.55 8.37 8.72 2quyB1 LEU 293 HA -0.11 0.20 1.01 -0.75 4.35 4.69 2quyB1 LEU 293 HB2 -0.06 -0.06 0.04 -0.04 1.64 1.52 2quyB1 LEU 293 HB3 -0.14 -0.00 0.14 -0.04 1.64 1.59 2quyB1 LEU 293 HG -0.11 -0.03 -0.29 -0.04 1.64 1.17 2quyB1 LEU 293 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 2quyB1 LEU 293 HD23 -1.31 0.03 -0.08 -0.04 0.89 -0.51 2quyB1 TYR 294 H 0.14 0.60 0.26 -0.55 8.29 8.74 2quyB1 TYR 294 HA 0.00 0.09 0.38 -0.75 4.56 4.28 2quyB1 TYR 294 HB2 0.17 0.20 0.25 -0.04 3.06 3.64 2quyB1 TYR 294 HB3 0.11 -0.10 0.13 -0.04 2.98 3.08 2quyB1 TYR 294 HD2 0.08 0.17 -0.08 -0.04 7.15 7.28 2quyB1 TYR 294 HE2 -0.01 0.02 0.06 -0.04 6.85 6.87 2quyB1 ASP 295 H 0.13 0.04 -0.25 -0.55 8.40 7.78 2quyB1 ASP 295 HA 0.03 0.18 0.60 -0.75 4.63 4.68 2quyB1 ASP 295 HB2 0.11 -0.01 0.08 -0.04 2.71 2.85 2quyB1 ASP 295 HB3 0.08 0.03 0.21 -0.04 2.70 2.99 2quyB1 ASN 296 H -0.04 0.47 -0.43 -0.55 8.53 7.99 2quyB1 ASN 296 HA -0.03 -0.03 0.82 -0.75 4.76 4.77 2quyB1 ASN 296 HB2 0.01 0.11 -0.50 -0.04 2.88 2.45 2quyB1 ASN 296 HB3 -0.04 -0.07 0.10 -0.04 2.79 2.73 2quyB1 ASN 296 HD21 -0.03 -0.10 0.06 -0.04 7.03 6.92 2quyB1 ASN 296 HD22 -0.00 0.25 0.12 -0.04 7.74 8.07 2quyB1 SER 297 H -0.06 0.11 0.10 -0.55 8.46 8.06 2quyB1 SER 297 HA -0.10 0.13 0.32 -0.75 4.49 4.08 2quyB1 SER 297 HB2 -0.07 0.03 0.05 -0.04 3.95 3.92 2quyB1 SER 297 HB3 -0.05 -0.03 -0.02 -0.04 3.93 3.79 2quyB1 ARG 298 H -0.06 -0.05 -0.19 -0.55 8.46 7.60 2quyB1 ARG 298 HA -0.05 0.08 0.68 -0.75 4.34 4.30 2quyB1 ARG 298 HB2 -0.04 0.04 0.14 -0.04 1.90 2.00 2quyB1 ARG 298 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.77 2quyB1 ARG 298 HG2 -0.06 0.19 -0.16 -0.04 1.67 1.59 2quyB1 ARG 298 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.62 2quyB1 ARG 298 HD2 -0.03 0.04 0.02 -0.04 3.22 3.21 2quyB1 ARG 298 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 2quyB1 ILE 299 H -0.04 0.08 0.18 -0.55 8.25 7.92 2quyB1 ILE 299 HA -0.12 0.25 0.56 -0.75 4.18 4.12 2quyB1 ILE 299 HB 0.01 -0.08 0.09 -0.04 1.89 1.88 2quyB1 ILE 299 HG12 0.28 0.03 -0.15 -0.04 1.49 1.61 2quyB1 ILE 299 HG13 0.05 0.10 0.01 -0.04 1.21 1.33 2quyB1 ILE 299 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 2quyB1 ILE 299 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2quyB1 SER 300 H -0.52 0.64 0.41 -0.55 8.46 8.45 2quyB1 SER 300 HA -0.15 0.14 0.89 -0.75 4.49 4.63 2quyB1 SER 300 HB2 -1.09 0.03 0.10 -0.04 3.95 2.95 2quyB1 SER 300 HB3 -0.19 -0.01 -0.01 -0.04 3.93 3.68 2quyB1 ALA 301 H -0.10 0.24 0.18 -0.55 8.40 8.17 2quyB1 ALA 301 HA -0.20 0.38 1.09 -0.75 4.34 4.85 2quyB1 ALA 301 HB3 -0.23 -0.02 -0.10 -0.04 1.41 1.02 2quyB1 VAL 302 H -0.13 0.74 0.35 -0.55 8.24 8.65 2quyB1 VAL 302 HA -0.28 0.14 0.78 -0.75 4.13 4.02 2quyB1 VAL 302 HB -0.07 -0.02 0.06 -0.04 2.12 2.05 2quyB1 VAL 302 HG13 -0.30 -0.00 -0.27 -0.04 0.97 0.37 2quyB1 VAL 302 HG23 -0.56 0.00 -0.19 -0.04 0.95 0.16 2quyB1 SER 303 H -0.11 0.21 0.07 -0.55 8.46 8.08 2quyB1 SER 303 HA -0.06 0.17 0.90 -0.75 4.49 4.75 2quyB1 SER 303 HB2 -0.05 0.03 0.03 -0.04 3.95 3.92 2quyB1 SER 303 HB3 -0.03 0.03 0.14 -0.04 3.93 4.02 2quyB1 LEU 304 H 0.01 0.64 0.25 -0.55 8.37 8.72 2quyB1 LEU 304 HA 0.02 0.05 0.36 -0.75 4.35 4.02 2quyB1 LEU 304 HB2 0.04 0.04 0.10 -0.04 1.64 1.77 2quyB1 LEU 304 HB3 0.03 0.05 0.17 -0.04 1.64 1.85 2quyB1 LEU 304 HG 0.03 -0.00 -0.31 -0.04 1.64 1.32 2quyB1 LEU 304 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 2quyB1 LEU 304 HD23 0.07 0.03 -0.22 -0.04 0.89 0.73 2quyB1 MET 305 H 0.01 0.14 -0.10 -0.55 8.47 7.97 2quyB1 MET 305 HA 0.02 0.11 0.23 -0.75 4.52 4.12 2quyB1 MET 305 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2quyB1 MET 305 HB3 0.02 0.02 0.07 -0.04 2.03 2.10 2quyB1 MET 305 HG2 0.02 0.05 0.05 -0.04 2.63 2.70 2quyB1 MET 305 HG3 0.02 0.05 0.03 -0.04 2.56 2.61 2quyB1 MET 305 HE3 0.02 0.01 0.06 -0.04 2.10 2.14 2quyB1 ALA 306 H 0.01 0.05 -0.49 -0.55 8.40 7.42 2quyB1 ALA 306 HA 0.02 0.04 0.41 -0.75 4.34 4.06 2quyB1 ALA 306 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2quyB1 GLU 307 H 0.03 0.37 -0.41 -0.55 8.60 8.04 2quyB1 GLU 307 HA 0.03 0.13 0.72 -0.75 4.29 4.42 2quyB1 GLU 307 HB2 0.03 0.10 -0.06 -0.04 2.09 2.12 2quyB1 GLU 307 HB3 0.02 -0.05 0.04 -0.04 1.99 1.97 2quyB1 GLU 307 HG2 0.08 0.03 -0.08 -0.04 2.34 2.34 2quyB1 GLU 307 HG3 0.12 -0.01 -0.04 -0.04 2.34 2.36 2quyB1 ASN 308 H 0.01 0.13 0.12 -0.55 8.53 8.25 2quyB1 ASN 308 HA 0.01 0.10 0.72 -0.75 4.76 4.84 2quyB1 ASN 308 HB2 0.01 0.06 0.13 -0.04 2.88 3.03 2quyB1 ASN 308 HB3 0.00 0.01 0.22 -0.04 2.79 2.98 2quyB1 ASN 308 HD21 0.00 0.11 -0.26 -0.04 7.03 6.84 2quyB1 ASN 308 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2quyB1 LEU 309 H 0.01 0.30 0.18 -0.55 8.37 8.32 2quyB1 LEU 309 HA 0.00 0.11 0.41 -0.75 4.35 4.12 2quyB1 LEU 309 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 2quyB1 LEU 309 HB3 0.03 -0.08 0.19 -0.04 1.64 1.74 2quyB1 LEU 309 HG 0.02 0.21 0.08 -0.04 1.64 1.91 2quyB1 LEU 309 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 2quyB1 LEU 309 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 2quyB1 ASN 310 H 0.01 -0.01 -0.43 -0.55 8.53 7.56 2quyB1 ASN 310 HA 0.02 0.33 0.86 -0.75 4.76 5.20 2quyB1 ASN 310 HB2 0.01 -0.07 0.04 -0.04 2.88 2.81 2quyB1 ASN 310 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 2quyB1 ASN 310 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 2quyB1 ASN 310 HD22 0.01 0.10 -0.00 -0.04 7.74 7.81 2quyB1 SER 311 H 0.00 0.30 -0.30 -0.55 8.46 7.91 2quyB1 SER 311 HA 0.00 -0.06 0.42 -0.75 4.49 4.11 2quyB1 SER 311 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.99 2quyB1 SER 311 HB3 -0.02 0.12 0.10 -0.04 3.93 4.09 2quyB1 GLN 312 H 0.01 0.02 0.18 -0.55 8.47 8.13 2quyB1 GLN 312 HA 0.04 0.21 0.52 -0.75 4.36 4.37 2quyB1 GLN 312 HB2 0.00 0.00 0.11 -0.04 2.15 2.23 2quyB1 GLN 312 HB3 0.01 -0.08 0.13 -0.04 2.02 2.03 2quyB1 GLN 312 HG2 0.01 0.03 -0.14 -0.04 2.40 2.26 2quyB1 GLN 312 HG3 -0.01 0.03 0.05 -0.04 2.39 2.41 2quyB1 GLN 312 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2quyB1 GLN 312 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2quyB1 ASP 313 H 0.02 -0.02 -0.04 -0.55 8.40 7.82 2quyB1 ASP 313 HA 0.20 0.22 0.87 -0.75 4.63 5.17 2quyB1 ASP 313 HB2 -0.02 0.03 -0.02 -0.04 2.71 2.66 2quyB1 ASP 313 HB3 0.01 0.00 0.09 -0.04 2.70 2.77 2quyB1 LEU 314 H -0.07 0.08 0.14 -0.55 8.37 7.97 2quyB1 LEU 314 HA -0.30 0.23 0.57 -0.75 4.35 4.09 2quyB1 LEU 314 HB2 -0.17 -0.08 0.02 -0.04 1.64 1.37 2quyB1 LEU 314 HB3 -0.25 0.02 -0.04 -0.04 1.64 1.33 2quyB1 LEU 314 HG -0.37 -0.02 0.11 -0.04 1.64 1.31 2quyB1 LEU 314 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 2quyB1 LEU 314 HD23 -0.92 0.02 0.00 -0.04 0.89 -0.05 2quyB1 ILE 315 H -0.17 0.54 0.33 -0.55 8.25 8.39 2quyB1 ILE 315 HA -0.19 0.15 0.89 -0.75 4.18 4.28 2quyB1 ILE 315 HB -0.06 -0.06 0.18 -0.04 1.89 1.91 2quyB1 ILE 315 HG12 -0.07 -0.05 0.02 -0.04 1.49 1.35 2quyB1 ILE 315 HG13 -0.09 0.15 -0.24 -0.04 1.21 0.98 2quyB1 ILE 315 HG23 -0.26 -0.01 -0.07 -0.04 0.93 0.55 2quyB1 ILE 315 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.79 2quyB1 THR 316 H -0.33 0.21 0.11 -0.55 8.28 7.71 2quyB1 THR 316 HA -0.14 0.35 1.13 -0.75 4.39 4.98 2quyB1 THR 316 HB -0.13 0.01 -0.06 -0.04 4.32 4.11 2quyB1 THR 316 HG23 -0.15 -0.01 -0.26 -0.04 1.22 0.76 2quyB1 PHE 317 H 0.10 0.59 0.28 -0.55 8.34 8.76 2quyB1 PHE 317 HA 0.03 0.13 0.88 -0.75 4.62 4.90 2quyB1 PHE 317 HB2 0.09 -0.08 0.05 -0.04 3.15 3.16 2quyB1 PHE 317 HB3 0.12 0.06 -0.01 -0.04 3.06 3.19 2quyB1 PHE 317 HD2 0.01 0.02 -0.13 -0.04 7.28 7.14 2quyB1 PHE 317 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 2quyB1 PHE 317 HZ -0.01 0.00 -0.11 -0.04 7.32 7.17 2quyB1 GLU 318 H 0.13 0.16 0.13 -0.55 8.60 8.47 2quyB1 GLU 318 HA 0.02 0.08 0.57 -0.75 4.29 4.21 2quyB1 GLU 318 HB2 0.10 0.01 0.05 -0.04 2.09 2.21 2quyB1 GLU 318 HB3 0.05 0.08 0.09 -0.04 1.99 2.17 2quyB1 GLU 318 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2quyB1 GLU 318 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2quyB1 TRP 319 H 0.13 0.15 0.23 -0.55 7.97 7.93 2quyB1 TRP 319 HA 0.26 0.08 0.54 -0.75 4.62 4.75 2quyB1 TRP 319 HB2 0.08 -0.01 0.10 -0.04 3.23 3.36 2quyB1 TRP 319 HB3 0.15 -0.00 -0.12 -0.04 3.23 3.23 2quyB1 TRP 319 HD1 -0.13 -0.02 -0.12 -0.04 7.22 6.91 2quyB1 TRP 319 HE1 -0.48 -0.05 -0.20 -0.04 10.20 9.43 2quyB1 TRP 319 HE3 0.11 -0.05 -0.02 -0.04 7.59 7.59 2quyB1 TRP 319 HZ2 -0.20 -0.03 -0.13 -0.04 7.44 7.04 2quyB1 TRP 319 HZ3 0.14 -0.00 -0.02 -0.04 7.13 7.20 2quyB1 TRP 319 HH2 0.22 0.00 -0.08 -0.04 7.19 7.28 2quyB1 ASP 320 H 0.31 0.23 0.09 -0.55 8.40 8.48 2quyB1 ASP 320 HA 0.17 0.13 0.80 -0.75 4.63 4.97 2quyB1 ASP 320 HB2 0.14 0.06 0.06 -0.04 2.71 2.92 2quyB1 ASP 320 HB3 0.09 0.04 0.23 -0.04 2.70 3.02 2quyB1 ARG 321 H 0.18 0.21 -0.06 -0.55 8.46 8.23 2quyB1 ARG 321 HA 0.13 0.08 0.36 -0.75 4.34 4.16 2quyB1 ARG 321 HB2 0.15 0.01 0.02 -0.04 1.90 2.05 2quyB1 ARG 321 HB3 0.14 0.01 0.10 -0.04 1.80 2.01 2quyB1 ARG 321 HG2 0.26 -0.02 0.00 -0.04 1.67 1.87 2quyB1 ARG 321 HG3 0.36 -0.03 -0.10 -0.04 1.67 1.85 2quyB1 ARG 321 HD2 0.18 0.01 -0.01 -0.04 3.22 3.36 2quyB1 ARG 321 HD3 0.19 0.01 0.00 -0.04 3.22 3.38 2quyB1 LYS 322 H 0.08 0.01 -0.47 -0.55 8.42 7.48 2quyB1 LYS 322 HA 0.05 0.09 0.68 -0.75 4.32 4.38 2quyB1 LYS 322 HB2 0.05 -0.05 0.03 -0.04 1.87 1.85 2quyB1 LYS 322 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 2quyB1 LYS 322 HG2 0.02 0.15 -0.17 -0.04 1.46 1.42 2quyB1 LYS 322 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 2quyB1 LYS 322 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.65 2quyB1 LYS 322 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2quyB1 LYS 322 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2quyB1 LYS 322 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2quyB1 GLN 323 H 0.02 0.11 0.20 -0.55 8.47 8.26 2quyB1 GLN 323 HA -0.01 -0.03 0.68 -0.75 4.36 4.25 2quyB1 GLN 323 HB2 0.00 0.14 0.25 -0.04 2.15 2.51 2quyB1 GLN 323 HB3 0.00 -0.08 0.19 -0.04 2.02 2.09 2quyB1 GLN 323 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 2quyB1 GLN 323 HG3 -0.02 -0.06 -0.15 -0.04 2.39 2.12 2quyB1 GLN 323 HE21 -0.07 -0.02 -0.15 -0.04 6.97 6.69 2quyB1 GLN 323 HE22 -0.05 0.04 -0.04 -0.04 7.69 7.61 2quyB1 ASP 324 H -0.02 0.00 0.17 -0.55 8.40 8.01 2quyB1 ASP 324 HA 0.00 0.11 0.29 -0.75 4.63 4.28 2quyB1 ASP 324 HB2 -0.01 0.13 0.08 -0.04 2.71 2.87 2quyB1 ASP 324 HB3 -0.02 -0.09 0.21 -0.04 2.70 2.75 2quyB1 ILE 325 H -0.00 0.30 0.21 -0.55 8.25 8.21 2quyB1 ILE 325 HA -0.01 0.06 0.46 -0.75 4.18 3.93 2quyB1 ILE 325 HB -0.00 0.01 0.09 -0.04 1.89 1.95 2quyB1 ILE 325 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.32 2quyB1 ILE 325 HG13 -0.01 -0.05 -0.39 -0.04 1.21 0.72 2quyB1 ILE 325 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.65 2quyB1 ILE 325 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 2quyB1 LYS 326 H -0.01 0.15 0.17 -0.55 8.42 8.18 2quyB1 LYS 326 HA -0.00 0.08 0.68 -0.75 4.32 4.33 2quyB1 LYS 326 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 2quyB1 LYS 326 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.82 2quyB1 LYS 326 HG2 -0.00 0.06 -0.30 -0.04 1.46 1.18 2quyB1 LYS 326 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 2quyB1 LYS 326 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2quyB1 LYS 326 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2quyB1 LYS 326 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.92 2quyB1 LYS 326 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2quyB1 GLN 327 H 0.00 0.18 0.16 -0.55 8.47 8.27 2quyB1 GLN 327 HA -0.00 0.06 0.73 -0.75 4.36 4.39 2quyB1 GLN 327 HB2 0.00 0.02 0.17 -0.04 2.15 2.30 2quyB1 GLN 327 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 2quyB1 GLN 327 HG2 0.00 0.12 -0.03 -0.04 2.40 2.45 2quyB1 GLN 327 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 2quyB1 GLN 327 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2quyB1 GLN 327 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 2quyB1 LEU 328 H -0.00 0.10 0.17 -0.55 8.37 8.09 2quyB1 LEU 328 HA -0.00 0.18 0.47 -0.75 4.35 4.25 2quyB1 LEU 328 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.60 2quyB1 LEU 328 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.65 2quyB1 LEU 328 HG -0.00 0.08 -0.01 -0.04 1.64 1.66 2quyB1 LEU 328 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2quyB1 LEU 328 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.69 2quyB1 ASN 329 H -0.00 -0.06 -0.07 -0.55 8.53 7.86 2quyB1 ASN 329 HA -0.00 0.08 0.40 -0.75 4.76 4.49 2quyB1 ASN 329 HB2 0.00 -0.00 -0.07 -0.04 2.88 2.77 2quyB1 ASN 329 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 2quyB1 ASN 329 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 2quyB1 ASN 329 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 2quyB1 GLN 330 H 0.00 0.42 0.04 -0.55 8.47 8.38 2quyB1 GLN 330 HA 0.00 0.27 0.63 -0.75 4.36 4.51 2quyB1 GLN 330 HB2 0.00 -0.02 0.00 -0.04 2.15 2.09 2quyB1 GLN 330 HB3 0.00 0.00 0.01 -0.04 2.02 1.99 2quyB1 GLN 330 HG2 0.00 0.26 -0.43 -0.04 2.40 2.19 2quyB1 GLN 330 HG3 0.00 -0.04 -0.07 -0.04 2.39 2.24 2quyB1 GLN 330 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2quyB1 GLN 330 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59