============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 4 1.040 10.006 -9.041 -6.430 -99.200 -91.000 TRP6 4 1.020 11.295 -7.723 -4.973 -99.200 -91.000 HIS 7 0.900 -1.583 -11.621 1.961 -99.200 -91.000 TYR 14 0.840 -7.669 0.272 -16.085 -99.200 -91.000 PHE 17 1.000 -1.973 -3.334 -19.290 -99.200 -91.000 TYR 59 0.840 6.940 4.199 -25.758 -99.200 -91.000 TYR 63 0.840 4.997 4.038 -30.528 -99.200 -91.000 HIS 78 0.900 13.766 15.614 -6.289 -99.200 -91.000 PHE 79 1.000 6.203 13.815 -13.620 -99.200 -91.000 HIS 81 0.900 15.642 11.707 -10.039 -99.200 -91.000 PHE 93 1.000 12.981 1.786 -7.063 -99.200 -91.000 TYR 131 0.840 24.599 -4.643 -6.568 -99.200 -91.000 TYR 132 0.840 27.521 -12.032 -10.846 -99.200 -91.000 TYR 135 0.840 24.354 -1.975 -10.612 -99.200 -91.000 PHE 151 1.000 26.113 -0.827 8.638 -99.200 -91.000 HIS 172 0.900 14.438 -26.413 24.165 -99.200 -91.000 TYR 182 0.840 21.157 -11.777 31.266 -99.200 -91.000 TRP 189 1.040 33.576 -7.581 32.941 -99.200 -91.000 TRP6 189 1.020 35.686 -8.174 33.805 -99.200 -91.000 PHE 196 1.000 23.287 -8.851 21.310 -99.200 -91.000 PHE 205 1.000 11.461 -9.961 10.325 -99.200 -91.000 PHE 212 1.000 13.502 -9.594 19.177 -99.200 -91.000 TYR 215 0.840 17.471 -9.901 26.168 -99.200 -91.000 HIS 234 0.900 26.534 4.150 10.372 -99.200 -91.000 PHE 235 1.000 26.379 -5.267 15.182 -99.200 -91.000 PHE 252 1.000 12.767 0.371 9.655 -99.200 -91.000 HIS 258 0.900 7.303 12.058 11.490 -99.200 -91.000 PHE 269 1.000 17.428 11.070 -4.895 -99.200 -91.000 PHE 290 1.000 2.825 9.631 8.148 -99.200 -91.000 HIS 293 0.900 3.232 4.381 14.965 -99.200 -91.000 TYR 294 0.840 4.748 9.577 12.744 -99.200 -91.000 TYR 296 0.840 1.084 14.599 10.441 -99.200 -91.000 TYR 299 0.840 -4.489 12.520 -0.392 -99.200 -91.000 TYR 310 0.840 8.402 14.133 -5.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiiA1 ALA 3 HA 0.04 -0.15 0.24 -0.75 4.34 3.71 1aiiA1 ALA 3 HB3 0.04 -0.00 0.05 -0.04 1.41 1.45 1aiiA1 SER 4 H 0.06 0.03 0.11 -0.55 8.46 8.11 1aiiA1 SER 4 HA 0.07 0.01 0.37 -0.75 4.49 4.19 1aiiA1 SER 4 HB2 0.11 0.05 0.17 -0.04 3.95 4.23 1aiiA1 SER 4 HB3 0.12 0.03 0.06 -0.04 3.93 4.10 1aiiA1 ILE 5 H 0.01 0.10 0.19 -0.55 8.25 8.00 1aiiA1 ILE 5 HA -0.13 0.26 0.62 -0.75 4.18 4.18 1aiiA1 ILE 5 HB -0.34 -0.04 0.14 -0.04 1.89 1.61 1aiiA1 ILE 5 HG12 -0.15 -0.03 0.05 -0.04 1.49 1.32 1aiiA1 ILE 5 HG13 -1.11 0.03 -0.29 -0.04 1.21 -0.21 1aiiA1 ILE 5 HG23 -0.10 0.02 0.05 -0.04 0.93 0.86 1aiiA1 ILE 5 HD13 -0.35 -0.02 -0.21 -0.04 0.88 0.26 1aiiA1 TRP 6 H 0.16 -0.04 -0.27 -0.55 7.97 7.28 1aiiA1 TRP 6 HA 0.01 0.19 0.71 -0.75 4.62 4.77 1aiiA1 TRP 6 HB2 0.01 -0.05 0.05 -0.04 3.23 3.19 1aiiA1 TRP 6 HB3 0.02 0.04 0.13 -0.04 3.23 3.38 1aiiA1 TRP 6 HD1 0.02 -0.02 0.02 -0.04 7.22 7.19 1aiiA1 TRP 6 HE1 0.02 0.02 -0.01 -0.04 10.20 10.20 1aiiA1 TRP 6 HE3 0.04 0.08 0.06 -0.04 7.59 7.72 1aiiA1 TRP 6 HZ2 0.04 0.04 0.01 -0.04 7.44 7.49 1aiiA1 TRP 6 HZ3 0.06 0.07 -0.03 -0.04 7.13 7.19 1aiiA1 TRP 6 HH2 0.05 0.05 -0.06 -0.04 7.19 7.18 1aiiA1 VAL 7 H 0.08 0.31 -0.32 -0.55 8.24 7.76 1aiiA1 VAL 7 HA 0.09 0.22 0.94 -0.75 4.13 4.64 1aiiA1 VAL 7 HB 0.07 0.04 0.08 -0.04 2.12 2.27 1aiiA1 VAL 7 HG13 0.06 0.04 0.02 -0.04 0.97 1.04 1aiiA1 VAL 7 HG23 0.09 -0.06 -0.06 -0.04 0.95 0.88 1aiiA1 GLY 8 H 0.04 0.72 0.46 -0.55 8.43 9.10 1aiiA1 GLY 8 HA2 -0.13 0.18 0.87 -0.51 4.01 4.43 1aiiA1 GLY 8 HA3 -0.06 -0.04 0.47 -0.51 4.01 3.87 1aiiA1 HIS 9 H -0.19 0.11 0.22 -0.55 8.41 8.01 1aiiA1 HIS 9 HA 0.02 0.21 0.80 -0.75 4.63 4.90 1aiiA1 HIS 9 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 1aiiA1 HIS 9 HB3 0.01 0.02 0.18 -0.04 3.20 3.37 1aiiA1 HIS 9 HD2 0.01 0.06 -0.11 -0.04 6.97 6.89 1aiiA1 HIS 9 HE1 0.00 -0.00 0.04 -0.04 7.75 7.75 1aiiA1 ARG 10 H 0.05 0.44 -0.00 -0.55 8.46 8.40 1aiiA1 ARG 10 HA 0.06 0.31 0.90 -0.75 4.34 4.85 1aiiA1 ARG 10 HB2 0.05 -0.05 0.24 -0.04 1.90 2.11 1aiiA1 ARG 10 HB3 0.05 -0.09 0.16 -0.04 1.80 1.88 1aiiA1 ARG 10 HG2 0.11 -0.15 -0.47 -0.04 1.67 1.12 1aiiA1 ARG 10 HG3 0.07 -0.03 -0.02 -0.04 1.67 1.65 1aiiA1 ARG 10 HD2 0.07 0.26 0.01 -0.04 3.22 3.52 1aiiA1 ARG 10 HD3 0.07 -0.01 -0.06 -0.04 3.22 3.18 1aiiA1 GLY 11 H 0.05 0.23 -0.31 -0.55 8.43 7.85 1aiiA1 GLY 11 HA2 0.04 -0.15 0.33 -0.51 4.01 3.72 1aiiA1 GLY 11 HA3 0.04 0.07 0.18 -0.51 4.01 3.80 1aiiA1 THR 12 H 0.02 0.46 0.38 -0.55 8.28 8.59 1aiiA1 THR 12 HA 0.02 0.14 0.80 -0.75 4.39 4.60 1aiiA1 THR 12 HB 0.02 0.10 -0.03 -0.04 4.32 4.36 1aiiA1 THR 12 HG23 0.02 -0.04 -0.09 -0.04 1.22 1.07 1aiiA1 VAL 13 H 0.02 0.24 0.13 -0.55 8.24 8.08 1aiiA1 VAL 13 HA 0.00 0.23 0.83 -0.75 4.13 4.44 1aiiA1 VAL 13 HB -0.01 -0.15 0.02 -0.04 2.12 1.95 1aiiA1 VAL 13 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 1aiiA1 VAL 13 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.91 1aiiA1 ARG 14 H 0.02 0.30 0.05 -0.55 8.46 8.28 1aiiA1 ARG 14 HA 0.02 0.10 0.80 -0.75 4.34 4.51 1aiiA1 ARG 14 HB2 0.03 0.07 -0.04 -0.04 1.90 1.92 1aiiA1 ARG 14 HB3 0.03 -0.05 0.10 -0.04 1.80 1.83 1aiiA1 ARG 14 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1aiiA1 ARG 14 HG3 0.03 -0.01 -0.75 -0.04 1.67 0.91 1aiiA1 ARG 14 HD2 0.03 0.09 -0.17 -0.04 3.22 3.12 1aiiA1 ARG 14 HD3 0.03 0.03 -0.13 -0.04 3.22 3.11 1aiiA1 ASP 15 H 0.02 0.12 0.12 -0.55 8.40 8.11 1aiiA1 ASP 15 HA -0.01 -0.15 0.53 -0.75 4.63 4.25 1aiiA1 ASP 15 HB2 0.02 0.05 0.04 -0.04 2.71 2.78 1aiiA1 ASP 15 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1aiiA1 TYR 16 H 0.08 0.00 0.23 -0.55 8.29 8.05 1aiiA1 TYR 16 HA 0.02 0.22 0.77 -0.75 4.56 4.82 1aiiA1 TYR 16 HB2 -0.01 0.40 0.24 -0.04 3.06 3.65 1aiiA1 TYR 16 HB3 -0.00 -0.16 0.27 -0.04 2.98 3.05 1aiiA1 TYR 16 HD2 0.11 -0.02 0.01 -0.04 7.15 7.22 1aiiA1 TYR 16 HE2 0.07 0.03 -0.12 -0.04 6.85 6.79 1aiiA1 PRO 17 HA -0.05 0.06 0.38 -0.51 4.44 4.32 1aiiA1 PRO 17 HB2 -0.14 0.01 0.02 -0.04 2.28 2.13 1aiiA1 PRO 17 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 1aiiA1 PRO 17 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1aiiA1 PRO 17 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1aiiA1 PRO 17 HD2 -0.11 0.06 0.23 -0.04 3.68 3.82 1aiiA1 PRO 17 HD3 0.05 0.40 0.35 -0.04 3.65 4.40 1aiiA1 ASP 18 H -0.94 0.12 -0.17 -0.55 8.40 6.87 1aiiA1 ASP 18 HA -0.17 0.24 0.80 -0.75 4.63 4.75 1aiiA1 ASP 18 HB2 -0.55 -0.00 0.07 -0.04 2.71 2.18 1aiiA1 ASP 18 HB3 -0.12 -0.01 0.15 -0.04 2.70 2.69 1aiiA1 PHE 19 H -0.03 0.34 -0.61 -0.55 8.34 7.48 1aiiA1 PHE 19 HA 0.26 -0.03 0.32 -0.75 4.62 4.42 1aiiA1 PHE 19 HB2 0.18 0.04 0.15 -0.04 3.15 3.49 1aiiA1 PHE 19 HB3 0.03 0.07 0.10 -0.04 3.06 3.21 1aiiA1 PHE 19 HD2 0.10 0.04 -0.04 -0.04 7.28 7.34 1aiiA1 PHE 19 HE2 0.05 0.01 -0.07 -0.04 7.38 7.32 1aiiA1 PHE 19 HZ 0.04 0.05 -0.04 -0.04 7.32 7.33 1aiiA1 SER 20 H -0.12 0.15 0.09 -0.55 8.46 8.03 1aiiA1 SER 20 HA -0.41 0.25 0.83 -0.75 4.49 4.40 1aiiA1 SER 20 HB2 -0.09 0.20 -0.01 -0.04 3.95 4.00 1aiiA1 SER 20 HB3 -0.06 -0.01 0.16 -0.04 3.93 3.98 1aiiA1 PRO 21 HA -0.15 0.06 0.41 -0.51 4.44 4.24 1aiiA1 PRO 21 HB2 -0.05 0.08 -0.05 -0.04 2.28 2.21 1aiiA1 PRO 21 HB3 0.03 0.06 -0.11 -0.04 2.02 1.96 1aiiA1 PRO 21 HG2 -0.15 0.06 0.08 -0.04 2.03 1.98 1aiiA1 PRO 21 HG3 -0.16 0.08 0.04 -0.04 2.03 1.95 1aiiA1 PRO 21 HD2 -0.40 0.17 0.21 -0.04 3.68 3.62 1aiiA1 PRO 21 HD3 -1.30 0.20 -0.03 -0.04 3.65 2.48 1aiiA1 SER 22 H -0.10 0.17 -0.11 -0.55 8.46 7.87 1aiiA1 SER 22 HA 0.01 0.13 0.50 -0.75 4.49 4.37 1aiiA1 SER 22 HB2 -0.02 0.06 0.04 -0.04 3.95 4.00 1aiiA1 SER 22 HB3 -0.03 0.04 0.09 -0.04 3.93 3.98 1aiiA1 VAL 23 H -0.05 0.11 -0.26 -0.55 8.24 7.49 1aiiA1 VAL 23 HA 0.03 0.09 0.41 -0.75 4.13 3.90 1aiiA1 VAL 23 HB 0.00 0.11 0.17 -0.04 2.12 2.36 1aiiA1 VAL 23 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1aiiA1 VAL 23 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.93 1aiiA1 ASP 24 H 0.03 0.50 -0.02 -0.55 8.40 8.36 1aiiA1 ASP 24 HA 0.09 0.05 0.43 -0.75 4.63 4.45 1aiiA1 ASP 24 HB2 0.18 0.04 0.12 -0.04 2.71 3.00 1aiiA1 ASP 24 HB3 0.16 -0.01 -0.05 -0.04 2.70 2.75 1aiiA1 ALA 25 H 0.12 0.65 -0.06 -0.55 8.40 8.56 1aiiA1 ALA 25 HA 0.28 -0.00 0.38 -0.75 4.34 4.25 1aiiA1 ALA 25 HB3 0.28 0.02 0.03 -0.04 1.41 1.70 1aiiA1 GLU 26 H 0.13 0.41 -0.37 -0.55 8.60 8.21 1aiiA1 GLU 26 HA 0.20 0.05 0.44 -0.75 4.29 4.23 1aiiA1 GLU 26 HB2 0.10 0.09 0.14 -0.04 2.09 2.38 1aiiA1 GLU 26 HB3 0.07 0.08 0.13 -0.04 1.99 2.23 1aiiA1 GLU 26 HG2 0.06 -0.03 -0.13 -0.04 2.34 2.21 1aiiA1 GLU 26 HG3 0.13 -0.01 0.05 -0.04 2.34 2.47 1aiiA1 ALA 27 H 0.08 0.48 -0.11 -0.55 8.40 8.31 1aiiA1 ALA 27 HA 0.04 0.02 0.46 -0.75 4.34 4.10 1aiiA1 ALA 27 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 1aiiA1 ILE 28 H 0.09 0.62 -0.14 -0.55 8.25 8.27 1aiiA1 ILE 28 HA 0.02 -0.02 0.37 -0.75 4.18 3.80 1aiiA1 ILE 28 HB 0.11 0.09 0.10 -0.04 1.89 2.15 1aiiA1 ILE 28 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.35 1aiiA1 ILE 28 HG13 0.04 0.08 -0.00 -0.04 1.21 1.28 1aiiA1 ILE 28 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.57 1aiiA1 ILE 28 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 1aiiA1 GLN 29 H 0.12 0.56 -0.19 -0.55 8.47 8.42 1aiiA1 GLN 29 HA 0.06 -0.01 0.36 -0.75 4.36 4.02 1aiiA1 GLN 29 HB2 -0.71 0.12 0.15 -0.04 2.15 1.66 1aiiA1 GLN 29 HB3 -0.47 0.05 0.06 -0.04 2.02 1.62 1aiiA1 GLN 29 HG2 -0.37 -0.05 0.07 -0.04 2.40 2.00 1aiiA1 GLN 29 HG3 -1.82 -0.00 0.00 -0.04 2.39 0.53 1aiiA1 GLN 29 HE21 -0.12 -0.01 -0.02 -0.04 6.97 6.78 1aiiA1 GLN 29 HE22 -0.27 0.01 -0.00 -0.04 7.69 7.38 1aiiA1 LYS 30 H -0.02 0.46 -0.23 -0.55 8.42 8.07 1aiiA1 LYS 30 HA -0.03 0.03 0.44 -0.75 4.32 4.01 1aiiA1 LYS 30 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 1aiiA1 LYS 30 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1aiiA1 LYS 30 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1aiiA1 LYS 30 HG3 0.01 0.41 0.11 -0.04 1.46 1.95 1aiiA1 LYS 30 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1aiiA1 LYS 30 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1aiiA1 LYS 30 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 1aiiA1 LYS 30 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1aiiA1 ALA 31 H 0.01 0.44 -0.12 -0.55 8.40 8.18 1aiiA1 ALA 31 HA 0.01 0.00 0.41 -0.75 4.34 4.00 1aiiA1 ALA 31 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1aiiA1 ILE 32 H 0.00 0.33 -0.33 -0.55 8.25 7.69 1aiiA1 ILE 32 HA 0.00 0.13 0.94 -0.75 4.18 4.50 1aiiA1 ILE 32 HB -0.00 -0.02 0.04 -0.04 1.89 1.86 1aiiA1 ILE 32 HG12 0.02 -0.12 -0.11 -0.04 1.49 1.24 1aiiA1 ILE 32 HG13 0.02 0.17 -0.00 -0.04 1.21 1.35 1aiiA1 ILE 32 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.75 1aiiA1 ILE 32 HD13 0.01 0.00 -0.19 -0.04 0.88 0.66 1aiiA1 ARG 33 H -0.02 0.27 -0.07 -0.55 8.46 8.10 1aiiA1 ARG 33 HA -0.01 -0.04 0.33 -0.75 4.34 3.86 1aiiA1 ARG 33 HB2 -0.05 -0.10 0.11 -0.04 1.90 1.82 1aiiA1 ARG 33 HB3 -0.05 0.33 0.23 -0.04 1.80 2.27 1aiiA1 ARG 33 HG2 -0.01 0.06 -0.38 -0.04 1.67 1.30 1aiiA1 ARG 33 HG3 -0.02 -0.10 -0.00 -0.04 1.67 1.50 1aiiA1 ARG 33 HD2 -0.02 0.16 0.10 -0.04 3.22 3.41 1aiiA1 ARG 33 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.04 1aiiA1 GLY 34 H -0.01 -0.03 0.17 -0.55 8.43 8.02 1aiiA1 GLY 34 HA2 -0.00 -0.09 0.34 -0.51 4.01 3.74 1aiiA1 GLY 34 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1aiiA1 ILE 35 H -0.00 -0.01 0.16 -0.55 8.25 7.85 1aiiA1 ILE 35 HA -0.00 0.05 0.58 -0.75 4.18 4.06 1aiiA1 ILE 35 HB -0.00 -0.04 0.17 -0.04 1.89 1.98 1aiiA1 ILE 35 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.47 1aiiA1 ILE 35 HG13 -0.00 0.04 0.06 -0.04 1.21 1.27 1aiiA1 ILE 35 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1aiiA1 ILE 35 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1aiiA1 GLY 36 H -0.00 0.02 0.13 -0.55 8.43 8.03 1aiiA1 GLY 36 HA2 0.00 -0.11 0.40 -0.51 4.01 3.80 1aiiA1 GLY 36 HA3 -0.00 0.06 0.44 -0.51 4.01 4.00 1aiiA1 THR 37 H 0.01 0.09 0.21 -0.55 8.28 8.04 1aiiA1 THR 37 HA 0.01 0.58 0.97 -0.75 4.39 5.20 1aiiA1 THR 37 HB 0.04 -0.18 0.04 -0.04 4.32 4.18 1aiiA1 THR 37 HG23 0.06 -0.03 -0.23 -0.04 1.22 0.98 1aiiA1 ASP 38 H 0.02 0.75 0.17 -0.55 8.40 8.78 1aiiA1 ASP 38 HA 0.01 0.06 0.75 -0.75 4.63 4.69 1aiiA1 ASP 38 HB2 0.01 0.15 0.06 -0.04 2.71 2.89 1aiiA1 ASP 38 HB3 0.01 0.04 0.28 -0.04 2.70 2.99 1aiiA1 GLU 39 H 0.01 0.34 -0.04 -0.55 8.60 8.37 1aiiA1 GLU 39 HA 0.14 0.13 0.41 -0.75 4.29 4.21 1aiiA1 GLU 39 HB2 -0.11 -0.01 0.05 -0.04 2.09 1.99 1aiiA1 GLU 39 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.87 1aiiA1 GLU 39 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 1aiiA1 GLU 39 HG3 0.15 0.06 -0.08 -0.04 2.34 2.43 1aiiA1 LYS 40 H -0.01 0.15 -0.10 -0.55 8.42 7.90 1aiiA1 LYS 40 HA -0.00 0.07 0.33 -0.75 4.32 3.97 1aiiA1 LYS 40 HB2 -0.01 0.02 0.01 -0.04 1.87 1.85 1aiiA1 LYS 40 HB3 -0.01 0.08 -0.00 -0.04 1.79 1.81 1aiiA1 LYS 40 HG2 -0.04 -0.10 0.04 -0.04 1.46 1.32 1aiiA1 LYS 40 HG3 -0.02 0.06 0.02 -0.04 1.46 1.48 1aiiA1 LYS 40 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 1aiiA1 LYS 40 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 1aiiA1 LYS 40 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.95 1aiiA1 LYS 40 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 1aiiA1 MET 41 H 0.02 0.15 -0.55 -0.55 8.47 7.54 1aiiA1 MET 41 HA 0.01 0.10 0.45 -0.75 4.52 4.32 1aiiA1 MET 41 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1aiiA1 MET 41 HB3 0.02 0.20 0.13 -0.04 2.03 2.34 1aiiA1 MET 41 HG2 0.02 0.07 -0.03 -0.04 2.63 2.65 1aiiA1 MET 41 HG3 0.02 0.01 -0.25 -0.04 2.56 2.29 1aiiA1 MET 41 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 1aiiA1 LEU 42 H 0.04 0.36 -0.02 -0.55 8.37 8.22 1aiiA1 LEU 42 HA 0.00 0.03 0.36 -0.75 4.35 3.99 1aiiA1 LEU 42 HB2 0.12 0.04 0.11 -0.04 1.64 1.86 1aiiA1 LEU 42 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1aiiA1 LEU 42 HG 0.03 0.09 0.03 -0.04 1.64 1.75 1aiiA1 LEU 42 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.80 1aiiA1 LEU 42 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1aiiA1 ILE 43 H 0.09 0.60 -0.25 -0.55 8.25 8.14 1aiiA1 ILE 43 HA 0.06 0.01 0.34 -0.75 4.18 3.84 1aiiA1 ILE 43 HB 0.04 0.05 0.05 -0.04 1.89 1.99 1aiiA1 ILE 43 HG12 0.30 -0.03 -0.04 -0.04 1.49 1.68 1aiiA1 ILE 43 HG13 0.30 0.10 -0.01 -0.04 1.21 1.55 1aiiA1 ILE 43 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 1aiiA1 ILE 43 HD13 -0.06 -0.05 -0.11 -0.04 0.88 0.61 1aiiA1 SER 44 H 0.01 0.50 -0.19 -0.55 8.46 8.24 1aiiA1 SER 44 HA -0.02 0.03 0.35 -0.75 4.49 4.10 1aiiA1 SER 44 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 1aiiA1 SER 44 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.86 1aiiA1 ILE 45 H -0.01 0.36 -0.39 -0.55 8.25 7.66 1aiiA1 ILE 45 HA -0.07 0.12 0.65 -0.75 4.18 4.13 1aiiA1 ILE 45 HB -0.01 0.05 0.12 -0.04 1.89 2.01 1aiiA1 ILE 45 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.35 1aiiA1 ILE 45 HG13 -0.00 0.06 -0.07 -0.04 1.21 1.16 1aiiA1 ILE 45 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1aiiA1 ILE 45 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.76 1aiiA1 LEU 46 H -0.03 0.54 0.10 -0.55 8.37 8.43 1aiiA1 LEU 46 HA -0.06 -0.01 0.39 -0.75 4.35 3.92 1aiiA1 LEU 46 HB2 -0.05 0.09 0.10 -0.04 1.64 1.74 1aiiA1 LEU 46 HB3 -0.08 -0.00 -0.01 -0.04 1.64 1.51 1aiiA1 LEU 46 HG -0.04 0.02 0.10 -0.04 1.64 1.67 1aiiA1 LEU 46 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1aiiA1 LEU 46 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1aiiA1 THR 47 H -0.04 0.43 -0.19 -0.55 8.28 7.94 1aiiA1 THR 47 HA -0.05 0.10 0.52 -0.75 4.39 4.20 1aiiA1 THR 47 HB -0.03 -0.01 0.01 -0.04 4.32 4.25 1aiiA1 THR 47 HG23 -0.02 -0.03 0.01 -0.04 1.22 1.14 1aiiA1 GLU 48 H -0.08 0.37 -0.70 -0.55 8.60 7.65 1aiiA1 GLU 48 HA -0.07 0.22 0.95 -0.75 4.29 4.64 1aiiA1 GLU 48 HB2 -0.17 0.22 0.13 -0.04 2.09 2.23 1aiiA1 GLU 48 HB3 -0.25 -0.14 0.22 -0.04 1.99 1.77 1aiiA1 GLU 48 HG2 -0.07 0.02 -0.02 -0.04 2.34 2.24 1aiiA1 GLU 48 HG3 -0.07 -0.04 -0.21 -0.04 2.34 1.98 1aiiA1 ARG 49 H -0.09 0.42 -0.23 -0.55 8.46 8.01 1aiiA1 ARG 49 HA -0.10 0.04 0.88 -0.75 4.34 4.41 1aiiA1 ARG 49 HB2 -0.13 0.08 -0.01 -0.04 1.90 1.80 1aiiA1 ARG 49 HB3 -0.29 -0.19 0.02 -0.04 1.80 1.29 1aiiA1 ARG 49 HG2 -0.08 0.38 -0.20 -0.04 1.67 1.73 1aiiA1 ARG 49 HG3 -0.04 -0.12 -0.15 -0.04 1.67 1.33 1aiiA1 ARG 49 HD2 -0.09 -0.14 0.02 -0.04 3.22 2.96 1aiiA1 ARG 49 HD3 -0.05 0.25 0.02 -0.04 3.22 3.40 1aiiA1 SER 50 H -0.13 -0.05 0.08 -0.55 8.46 7.82 1aiiA1 SER 50 HA -0.05 0.25 0.34 -0.75 4.49 4.28 1aiiA1 SER 50 HB2 -0.03 0.02 0.02 -0.04 3.95 3.92 1aiiA1 SER 50 HB3 -0.03 0.10 -0.40 -0.04 3.93 3.56 1aiiA1 ASN 51 H -0.05 0.20 0.13 -0.55 8.53 8.27 1aiiA1 ASN 51 HA -0.09 0.23 0.41 -0.75 4.76 4.56 1aiiA1 ASN 51 HB2 -0.07 0.10 0.16 -0.04 2.88 3.03 1aiiA1 ASN 51 HB3 -0.05 -0.10 0.10 -0.04 2.79 2.71 1aiiA1 ASN 51 HD21 -0.15 0.35 -0.12 -0.04 7.03 7.07 1aiiA1 ASN 51 HD22 -0.14 0.02 0.05 -0.04 7.74 7.63 1aiiA1 ALA 52 H -0.04 0.09 -0.16 -0.55 8.40 7.74 1aiiA1 ALA 52 HA -0.02 0.09 0.38 -0.75 4.34 4.03 1aiiA1 ALA 52 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1aiiA1 GLN 53 H -0.16 0.10 -0.32 -0.55 8.47 7.55 1aiiA1 GLN 53 HA -0.21 0.06 0.51 -0.75 4.36 3.97 1aiiA1 GLN 53 HB2 -0.47 0.08 0.12 -0.04 2.15 1.84 1aiiA1 GLN 53 HB3 -1.73 0.02 0.04 -0.04 2.02 0.31 1aiiA1 GLN 53 HG2 -0.39 0.07 0.03 -0.04 2.40 2.07 1aiiA1 GLN 53 HG3 -0.22 -0.09 0.03 -0.04 2.39 2.08 1aiiA1 GLN 53 HE21 0.05 0.33 0.18 -0.04 6.97 7.49 1aiiA1 GLN 53 HE22 0.05 0.05 0.05 -0.04 7.69 7.80 1aiiA1 ARG 54 H -0.14 0.56 -0.18 -0.55 8.46 8.15 1aiiA1 ARG 54 HA -0.04 -0.02 0.34 -0.75 4.34 3.86 1aiiA1 ARG 54 HB2 -0.08 0.16 0.09 -0.04 1.90 2.03 1aiiA1 ARG 54 HB3 -0.07 -0.07 -0.02 -0.04 1.80 1.61 1aiiA1 ARG 54 HG2 -0.08 -0.11 -0.04 -0.04 1.67 1.40 1aiiA1 ARG 54 HG3 -0.11 0.21 -0.16 -0.04 1.67 1.56 1aiiA1 ARG 54 HD2 -0.10 0.29 -0.06 -0.04 3.22 3.31 1aiiA1 ARG 54 HD3 -0.09 -0.15 -0.20 -0.04 3.22 2.74 1aiiA1 GLN 55 H -0.04 0.51 -0.28 -0.55 8.47 8.11 1aiiA1 GLN 55 HA -0.00 0.06 0.54 -0.75 4.36 4.20 1aiiA1 GLN 55 HB2 0.00 0.13 0.11 -0.04 2.15 2.35 1aiiA1 GLN 55 HB3 0.00 -0.06 0.08 -0.04 2.02 2.00 1aiiA1 GLN 55 HG2 -0.04 0.33 0.02 -0.04 2.40 2.67 1aiiA1 GLN 55 HG3 -0.03 -0.10 -0.00 -0.04 2.39 2.21 1aiiA1 GLN 55 HE21 -0.07 0.34 -0.48 -0.04 6.97 6.73 1aiiA1 GLN 55 HE22 -0.08 0.06 -0.25 -0.04 7.69 7.38 1aiiA1 LEU 56 H 0.07 0.37 -0.33 -0.55 8.37 7.94 1aiiA1 LEU 56 HA 0.10 0.03 0.59 -0.75 4.35 4.32 1aiiA1 LEU 56 HB2 0.36 0.16 0.21 -0.04 1.64 2.33 1aiiA1 LEU 56 HB3 0.22 -0.07 0.09 -0.04 1.64 1.84 1aiiA1 LEU 56 HG 0.10 0.18 0.09 -0.04 1.64 1.96 1aiiA1 LEU 56 HD13 0.21 -0.02 0.01 -0.04 0.93 1.08 1aiiA1 LEU 56 HD23 0.08 -0.01 0.01 -0.04 0.89 0.92 1aiiA1 ILE 57 H 0.16 0.45 -0.12 -0.55 8.25 8.20 1aiiA1 ILE 57 HA 0.18 0.01 0.50 -0.75 4.18 4.11 1aiiA1 ILE 57 HB 0.07 0.23 0.18 -0.04 1.89 2.34 1aiiA1 ILE 57 HG12 0.29 -0.08 0.01 -0.04 1.49 1.67 1aiiA1 ILE 57 HG13 0.39 0.11 -0.01 -0.04 1.21 1.65 1aiiA1 ILE 57 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.77 1aiiA1 ILE 57 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.84 1aiiA1 VAL 58 H 0.05 0.57 -0.13 -0.55 8.24 8.18 1aiiA1 VAL 58 HA 0.04 -0.05 0.43 -0.75 4.13 3.80 1aiiA1 VAL 58 HB 0.02 0.17 0.25 -0.04 2.12 2.52 1aiiA1 VAL 58 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.85 1aiiA1 VAL 58 HG23 -0.03 0.07 0.09 -0.04 0.95 1.04 1aiiA1 LYS 59 H 0.06 0.57 -0.08 -0.55 8.42 8.42 1aiiA1 LYS 59 HA 0.05 0.01 0.47 -0.75 4.32 4.09 1aiiA1 LYS 59 HB2 0.04 -0.02 0.13 -0.04 1.87 1.98 1aiiA1 LYS 59 HB3 0.05 0.12 0.24 -0.04 1.79 2.17 1aiiA1 LYS 59 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 1aiiA1 LYS 59 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.33 1aiiA1 LYS 59 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1aiiA1 LYS 59 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 1aiiA1 LYS 59 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1aiiA1 LYS 59 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1aiiA1 GLU 60 H 0.09 0.54 -0.22 -0.55 8.60 8.47 1aiiA1 GLU 60 HA 0.03 0.01 0.47 -0.75 4.29 4.05 1aiiA1 GLU 60 HB2 0.05 0.06 0.10 -0.04 2.09 2.26 1aiiA1 GLU 60 HB3 0.10 0.12 0.08 -0.04 1.99 2.25 1aiiA1 GLU 60 HG2 0.02 -0.14 -0.44 -0.04 2.34 1.73 1aiiA1 GLU 60 HG3 0.03 0.01 -0.05 -0.04 2.34 2.29 1aiiA1 TYR 61 H 0.22 0.46 -0.22 -0.55 8.29 8.21 1aiiA1 TYR 61 HA 0.22 0.04 0.60 -0.75 4.56 4.67 1aiiA1 TYR 61 HB2 0.09 0.12 0.13 -0.04 3.06 3.37 1aiiA1 TYR 61 HB3 0.07 0.00 0.16 -0.04 2.98 3.17 1aiiA1 TYR 61 HD2 0.08 0.04 -0.11 -0.04 7.15 7.12 1aiiA1 TYR 61 HE2 -0.07 -0.01 -0.15 -0.04 6.85 6.58 1aiiA1 GLN 62 H 0.15 0.44 0.00 -0.55 8.47 8.52 1aiiA1 GLN 62 HA 0.11 0.15 0.56 -0.75 4.36 4.43 1aiiA1 GLN 62 HB2 0.09 -0.04 0.11 -0.04 2.15 2.27 1aiiA1 GLN 62 HB3 0.06 0.11 0.16 -0.04 2.02 2.31 1aiiA1 GLN 62 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1aiiA1 GLN 62 HG3 0.03 0.02 -0.24 -0.04 2.39 2.16 1aiiA1 GLN 62 HE21 0.04 -0.06 -0.26 -0.04 6.97 6.65 1aiiA1 GLN 62 HE22 0.05 -0.02 -0.09 -0.04 7.69 7.58 1aiiA1 ALA 63 H 0.02 0.25 -0.25 -0.55 8.40 7.87 1aiiA1 ALA 63 HA -0.03 0.08 0.49 -0.75 4.34 4.13 1aiiA1 ALA 63 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1aiiA1 ALA 64 H -0.14 0.29 -0.05 -0.55 8.40 7.95 1aiiA1 ALA 64 HA -0.28 0.09 0.57 -0.75 4.34 3.97 1aiiA1 ALA 64 HB3 -0.52 0.01 0.11 -0.04 1.41 0.96 1aiiA1 TYR 65 H -0.15 0.33 -0.16 -0.55 8.29 7.76 1aiiA1 TYR 65 HA -0.12 0.25 0.99 -0.75 4.56 4.92 1aiiA1 TYR 65 HB2 -0.49 0.08 0.06 -0.04 3.06 2.67 1aiiA1 TYR 65 HB3 -0.23 -0.03 0.10 -0.04 2.98 2.78 1aiiA1 TYR 65 HD2 -0.50 0.03 0.03 -0.04 7.15 6.66 1aiiA1 TYR 65 HE2 -0.13 -0.03 -0.12 -0.04 6.85 6.52 1aiiA1 GLY 66 H -0.02 0.20 -0.25 -0.55 8.43 7.81 1aiiA1 GLY 66 HA2 0.01 0.19 0.36 -0.51 4.01 4.06 1aiiA1 GLY 66 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1aiiA1 LYS 67 H 0.09 0.16 -0.24 -0.55 8.42 7.88 1aiiA1 LYS 67 HA 0.07 0.17 0.82 -0.75 4.32 4.63 1aiiA1 LYS 67 HB2 0.17 -0.02 -0.18 -0.04 1.87 1.80 1aiiA1 LYS 67 HB3 0.16 -0.05 -0.15 -0.04 1.79 1.71 1aiiA1 LYS 67 HG2 0.06 -0.05 -0.06 -0.04 1.46 1.37 1aiiA1 LYS 67 HG3 0.06 0.18 -0.40 -0.04 1.46 1.25 1aiiA1 LYS 67 HD2 0.04 0.14 -0.06 -0.04 1.69 1.76 1aiiA1 LYS 67 HD3 0.08 -0.08 -0.10 -0.04 1.68 1.54 1aiiA1 LYS 67 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1aiiA1 LYS 67 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1aiiA1 GLU 68 H 0.07 0.18 0.09 -0.55 8.60 8.40 1aiiA1 GLU 68 HA 0.09 0.16 0.71 -0.75 4.29 4.49 1aiiA1 GLU 68 HB2 0.04 0.11 0.05 -0.04 2.09 2.24 1aiiA1 GLU 68 HB3 0.02 -0.08 0.15 -0.04 1.99 2.04 1aiiA1 GLU 68 HG2 0.00 0.06 0.01 -0.04 2.34 2.38 1aiiA1 GLU 68 HG3 0.00 -0.18 0.02 -0.04 2.34 2.14 1aiiA1 LEU 69 H 0.02 0.26 0.12 -0.55 8.37 8.22 1aiiA1 LEU 69 HA -0.35 0.09 0.29 -0.75 4.35 3.63 1aiiA1 LEU 69 HB2 -0.49 0.07 0.08 -0.04 1.64 1.26 1aiiA1 LEU 69 HB3 -0.17 -0.00 0.10 -0.04 1.64 1.52 1aiiA1 LEU 69 HG -0.24 0.01 -0.22 -0.04 1.64 1.14 1aiiA1 LEU 69 HD13 -0.68 -0.01 -0.04 -0.04 0.93 0.17 1aiiA1 LEU 69 HD23 -0.21 0.02 -0.09 -0.04 0.89 0.57 1aiiA1 LYS 70 H -0.06 0.10 -0.26 -0.55 8.42 7.65 1aiiA1 LYS 70 HA -0.08 0.09 0.32 -0.75 4.32 3.90 1aiiA1 LYS 70 HB2 -0.04 0.06 0.04 -0.04 1.87 1.89 1aiiA1 LYS 70 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.68 1aiiA1 LYS 70 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.20 1aiiA1 LYS 70 HG3 -0.03 0.06 -0.04 -0.04 1.46 1.42 1aiiA1 LYS 70 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 1aiiA1 LYS 70 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 1aiiA1 LYS 70 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1aiiA1 LYS 70 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1aiiA1 ASP 71 H -0.01 0.20 -0.25 -0.55 8.40 7.78 1aiiA1 ASP 71 HA -0.02 0.07 0.43 -0.75 4.63 4.37 1aiiA1 ASP 71 HB2 0.02 0.08 0.08 -0.04 2.71 2.84 1aiiA1 ASP 71 HB3 0.01 0.04 0.01 -0.04 2.70 2.71 1aiiA1 ASP 72 H -0.02 0.32 -0.20 -0.55 8.40 7.95 1aiiA1 ASP 72 HA 0.01 0.08 0.39 -0.75 4.63 4.36 1aiiA1 ASP 72 HB2 -0.07 0.03 0.08 -0.04 2.71 2.71 1aiiA1 ASP 72 HB3 -0.01 0.03 -0.10 -0.04 2.70 2.58 1aiiA1 LEU 73 H -0.09 0.63 -0.10 -0.55 8.37 8.25 1aiiA1 LEU 73 HA -0.09 0.01 0.35 -0.75 4.35 3.86 1aiiA1 LEU 73 HB2 -0.11 0.11 0.09 -0.04 1.64 1.69 1aiiA1 LEU 73 HB3 -0.15 -0.07 -0.07 -0.04 1.64 1.31 1aiiA1 LEU 73 HG -0.17 0.14 -0.03 -0.04 1.64 1.54 1aiiA1 LEU 73 HD13 -0.15 -0.03 -0.20 -0.04 0.93 0.51 1aiiA1 LEU 73 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.61 1aiiA1 LYS 74 H -0.06 0.54 -0.14 -0.55 8.42 8.21 1aiiA1 LYS 74 HA -0.08 -0.01 0.35 -0.75 4.32 3.83 1aiiA1 LYS 74 HB2 -0.03 0.04 0.10 -0.04 1.87 1.95 1aiiA1 LYS 74 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 1aiiA1 LYS 74 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1aiiA1 LYS 74 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1aiiA1 LYS 74 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.49 1aiiA1 LYS 74 HD3 -0.02 0.06 -0.29 -0.04 1.68 1.38 1aiiA1 LYS 74 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 1aiiA1 LYS 74 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1aiiA1 GLY 75 H -0.03 0.43 -0.28 -0.55 8.43 8.01 1aiiA1 GLY 75 HA2 -0.02 0.03 0.56 -0.51 4.01 4.07 1aiiA1 GLY 75 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1aiiA1 ASP 76 H -0.03 0.25 -0.22 -0.55 8.40 7.85 1aiiA1 ASP 76 HA -0.01 0.13 0.82 -0.75 4.63 4.82 1aiiA1 ASP 76 HB2 -0.02 0.28 0.15 -0.04 2.71 3.07 1aiiA1 ASP 76 HB3 -0.01 -0.12 -0.09 -0.04 2.70 2.45 1aiiA1 LEU 77 H -0.04 0.62 0.13 -0.55 8.37 8.53 1aiiA1 LEU 77 HA 0.04 0.09 0.79 -0.75 4.35 4.51 1aiiA1 LEU 77 HB2 -0.13 0.03 -0.03 -0.04 1.64 1.47 1aiiA1 LEU 77 HB3 -0.02 -0.20 0.05 -0.04 1.64 1.44 1aiiA1 LEU 77 HG -0.09 0.23 0.10 -0.04 1.64 1.84 1aiiA1 LEU 77 HD13 -0.47 -0.03 -0.11 -0.04 0.93 0.28 1aiiA1 LEU 77 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.80 1aiiA1 SER 78 H 0.05 0.11 0.19 -0.55 8.46 8.27 1aiiA1 SER 78 HA -0.10 0.29 0.82 -0.75 4.49 4.75 1aiiA1 SER 78 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.83 1aiiA1 SER 78 HB3 -0.05 -0.08 0.07 -0.04 3.93 3.83 1aiiA1 GLY 79 H -0.15 0.24 0.14 -0.55 8.43 8.13 1aiiA1 GLY 79 HA2 -0.25 0.14 0.35 -0.51 4.01 3.74 1aiiA1 GLY 79 HA3 -0.17 0.01 0.47 -0.51 4.01 3.81 1aiiA1 HIS 80 H -0.28 0.18 0.21 -0.55 8.41 7.98 1aiiA1 HIS 80 HA 0.01 0.10 0.47 -0.75 4.63 4.45 1aiiA1 HIS 80 HB2 -0.79 -0.01 0.15 -0.04 3.26 2.58 1aiiA1 HIS 80 HB3 -1.09 0.06 0.07 -0.04 3.20 2.19 1aiiA1 HIS 80 HD2 -0.21 0.03 0.08 -0.04 6.97 6.82 1aiiA1 HIS 80 HE1 -0.07 0.03 -0.01 -0.04 7.75 7.67 1aiiA1 PHE 81 H 0.15 0.14 -0.05 -0.55 8.34 8.02 1aiiA1 PHE 81 HA 0.18 0.07 0.37 -0.75 4.62 4.49 1aiiA1 PHE 81 HB2 0.08 -0.14 0.08 -0.04 3.15 3.13 1aiiA1 PHE 81 HB3 -0.01 0.18 0.14 -0.04 3.06 3.32 1aiiA1 PHE 81 HD2 0.02 0.02 -0.09 -0.04 7.28 7.19 1aiiA1 PHE 81 HE2 -0.01 0.06 -0.07 -0.04 7.38 7.31 1aiiA1 PHE 81 HZ -0.02 0.05 -0.05 -0.04 7.32 7.27 1aiiA1 GLU 82 H -0.06 0.35 -0.44 -0.55 8.60 7.89 1aiiA1 GLU 82 HA -0.32 0.04 0.23 -0.75 4.29 3.49 1aiiA1 GLU 82 HB2 -0.16 -0.12 -0.47 -0.04 2.09 1.31 1aiiA1 GLU 82 HB3 -0.38 0.13 -0.25 -0.04 1.99 1.45 1aiiA1 GLU 82 HG2 -0.18 -0.10 -0.27 -0.04 2.34 1.75 1aiiA1 GLU 82 HG3 -0.14 0.20 -0.26 -0.04 2.34 2.10 1aiiA1 HIS 83 H -0.31 0.37 -0.28 -0.55 8.41 7.65 1aiiA1 HIS 83 HA -0.00 0.06 0.28 -0.75 4.63 4.20 1aiiA1 HIS 83 HB2 -0.04 0.06 0.06 -0.04 3.26 3.30 1aiiA1 HIS 83 HB3 0.03 -0.01 -0.08 -0.04 3.20 3.10 1aiiA1 HIS 83 HD2 0.08 0.02 -0.06 -0.04 6.97 6.96 1aiiA1 HIS 83 HE1 -0.03 -0.06 -0.10 -0.04 7.75 7.52 1aiiA1 LEU 84 H 0.10 0.51 -0.19 -0.55 8.37 8.24 1aiiA1 LEU 84 HA 0.04 0.03 0.40 -0.75 4.35 4.07 1aiiA1 LEU 84 HB2 0.25 -0.02 0.07 -0.04 1.64 1.90 1aiiA1 LEU 84 HB3 0.14 0.04 0.12 -0.04 1.64 1.90 1aiiA1 LEU 84 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 1aiiA1 LEU 84 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 1aiiA1 LEU 84 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1aiiA1 MET 85 H -0.22 0.64 -0.18 -0.55 8.47 8.16 1aiiA1 MET 85 HA -0.18 0.03 0.37 -0.75 4.52 3.99 1aiiA1 MET 85 HB2 -0.41 0.09 0.06 -0.04 2.15 1.84 1aiiA1 MET 85 HB3 -0.28 -0.04 -0.06 -0.04 2.03 1.60 1aiiA1 MET 85 HG2 -0.76 0.08 -0.02 -0.04 2.63 1.89 1aiiA1 MET 85 HG3 -1.12 -0.07 -0.10 -0.04 2.56 1.22 1aiiA1 MET 85 HE3 -0.12 0.02 -0.18 -0.04 2.10 1.77 1aiiA1 VAL 86 H -0.11 0.61 -0.18 -0.55 8.24 8.00 1aiiA1 VAL 86 HA -0.09 -0.02 0.41 -0.75 4.13 3.68 1aiiA1 VAL 86 HB -0.00 0.09 0.07 -0.04 2.12 2.23 1aiiA1 VAL 86 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1aiiA1 VAL 86 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.78 1aiiA1 ALA 87 H -0.05 0.53 -0.25 -0.55 8.40 8.09 1aiiA1 ALA 87 HA -0.17 -0.02 0.33 -0.75 4.34 3.72 1aiiA1 ALA 87 HB3 -0.31 0.03 0.04 -0.04 1.41 1.13 1aiiA1 LEU 88 H -0.17 0.40 -0.29 -0.55 8.37 7.76 1aiiA1 LEU 88 HA -0.21 0.03 0.41 -0.75 4.35 3.82 1aiiA1 LEU 88 HB2 -0.13 0.12 0.07 -0.04 1.64 1.66 1aiiA1 LEU 88 HB3 -0.12 -0.01 -0.05 -0.04 1.64 1.42 1aiiA1 LEU 88 HG -0.13 0.15 0.02 -0.04 1.64 1.65 1aiiA1 LEU 88 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 1aiiA1 LEU 88 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 1aiiA1 VAL 89 H -0.13 0.31 -0.37 -0.55 8.24 7.50 1aiiA1 VAL 89 HA -0.10 0.15 0.72 -0.75 4.13 4.14 1aiiA1 VAL 89 HB -0.08 -0.10 0.09 -0.04 2.12 1.99 1aiiA1 VAL 89 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.74 1aiiA1 VAL 89 HG23 -0.09 0.00 -0.06 -0.04 0.95 0.76 1aiiA1 THR 90 H -0.15 0.38 -0.47 -0.55 8.28 7.49 1aiiA1 THR 90 HA -0.05 0.07 0.70 -0.75 4.39 4.35 1aiiA1 THR 90 HB -0.07 0.08 0.05 -0.04 4.32 4.34 1aiiA1 THR 90 HG23 0.07 0.00 -0.15 -0.04 1.22 1.10 1aiiA1 PRO 91 HA -0.14 0.13 0.41 -0.51 4.44 4.32 1aiiA1 PRO 91 HB2 -0.12 -0.18 0.07 -0.04 2.28 2.01 1aiiA1 PRO 91 HB3 -0.10 0.06 0.12 -0.04 2.02 2.07 1aiiA1 PRO 91 HG2 -0.06 0.02 0.10 -0.04 2.03 2.05 1aiiA1 PRO 91 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 1aiiA1 PRO 91 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 1aiiA1 PRO 91 HD3 -0.05 0.28 0.26 -0.04 3.65 4.10 1aiiA1 PRO 92 HA -0.27 0.17 0.44 -0.51 4.44 4.27 1aiiA1 PRO 92 HB2 -1.95 0.01 0.01 -0.04 2.28 0.31 1aiiA1 PRO 92 HB3 -0.40 0.14 0.14 -0.04 2.02 1.87 1aiiA1 PRO 92 HG2 -0.74 -0.04 0.11 -0.04 2.03 1.33 1aiiA1 PRO 92 HG3 -0.22 0.09 0.11 -0.04 2.03 1.97 1aiiA1 PRO 92 HD2 -0.28 0.04 0.22 -0.04 3.68 3.63 1aiiA1 PRO 92 HD3 -0.20 0.24 0.20 -0.04 3.65 3.85 1aiiA1 ALA 93 H -0.70 0.12 -0.12 -0.55 8.40 7.15 1aiiA1 ALA 93 HA -0.30 0.11 0.42 -0.75 4.34 3.82 1aiiA1 ALA 93 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1aiiA1 VAL 94 H -0.15 0.08 -0.32 -0.55 8.24 7.30 1aiiA1 VAL 94 HA -0.02 0.06 0.41 -0.75 4.13 3.83 1aiiA1 VAL 94 HB -0.05 0.13 0.07 -0.04 2.12 2.23 1aiiA1 VAL 94 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1aiiA1 VAL 94 HG23 -0.05 -0.01 -0.00 -0.04 0.95 0.84 1aiiA1 PHE 95 H 0.04 0.56 -0.20 -0.55 8.34 8.19 1aiiA1 PHE 95 HA -0.02 0.02 0.35 -0.75 4.62 4.21 1aiiA1 PHE 95 HB2 -0.09 0.14 -0.05 -0.04 3.15 3.12 1aiiA1 PHE 95 HB3 -0.12 0.06 0.06 -0.04 3.06 3.02 1aiiA1 PHE 95 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 1aiiA1 PHE 95 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1aiiA1 PHE 95 HZ 0.04 -0.05 -0.16 -0.04 7.32 7.11 1aiiA1 ASP 96 H -0.01 0.50 -0.18 -0.55 8.40 8.16 1aiiA1 ASP 96 HA -0.14 0.03 0.39 -0.75 4.63 4.14 1aiiA1 ASP 96 HB2 0.10 0.08 0.13 -0.04 2.71 2.98 1aiiA1 ASP 96 HB3 0.11 -0.03 -0.04 -0.04 2.70 2.70 1aiiA1 ALA 97 H 0.06 0.48 -0.25 -0.55 8.40 8.14 1aiiA1 ALA 97 HA 0.30 0.00 0.38 -0.75 4.34 4.27 1aiiA1 ALA 97 HB3 0.18 0.04 0.07 -0.04 1.41 1.65 1aiiA1 LYS 98 H 0.04 0.64 -0.14 -0.55 8.42 8.40 1aiiA1 LYS 98 HA 0.21 0.03 0.37 -0.75 4.32 4.17 1aiiA1 LYS 98 HB2 0.01 0.11 0.10 -0.04 1.87 2.05 1aiiA1 LYS 98 HB3 0.05 -0.06 -0.06 -0.04 1.79 1.68 1aiiA1 LYS 98 HG2 0.13 -0.03 -0.01 -0.04 1.46 1.51 1aiiA1 LYS 98 HG3 0.03 0.09 0.00 -0.04 1.46 1.55 1aiiA1 LYS 98 HD2 0.11 0.00 -0.09 -0.04 1.69 1.67 1aiiA1 LYS 98 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.62 1aiiA1 LYS 98 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.82 1aiiA1 LYS 98 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1aiiA1 GLN 99 H -0.18 0.60 -0.23 -0.55 8.47 8.12 1aiiA1 GLN 99 HA -0.11 -0.01 0.42 -0.75 4.36 3.90 1aiiA1 GLN 99 HB2 -0.25 0.11 0.14 -0.04 2.15 2.11 1aiiA1 GLN 99 HB3 -0.15 -0.09 -0.01 -0.04 2.02 1.73 1aiiA1 GLN 99 HG2 -1.07 0.22 0.01 -0.04 2.40 1.52 1aiiA1 GLN 99 HG3 -0.89 -0.05 -0.05 -0.04 2.39 1.36 1aiiA1 GLN 99 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.86 1aiiA1 GLN 99 HE22 -0.18 0.03 -0.14 -0.04 7.69 7.36 1aiiA1 LEU 100 H 0.05 0.55 -0.21 -0.55 8.37 8.21 1aiiA1 LEU 100 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 1aiiA1 LEU 100 HB2 0.20 0.14 0.15 -0.04 1.64 2.09 1aiiA1 LEU 100 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.52 1aiiA1 LEU 100 HG 0.05 0.10 -0.03 -0.04 1.64 1.71 1aiiA1 LEU 100 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.78 1aiiA1 LEU 100 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1aiiA1 LYS 101 H 0.16 0.55 -0.12 -0.55 8.42 8.45 1aiiA1 LYS 101 HA 0.05 0.05 0.32 -0.75 4.32 3.98 1aiiA1 LYS 101 HB2 -0.19 0.14 0.11 -0.04 1.87 1.89 1aiiA1 LYS 101 HB3 -0.24 0.03 -0.03 -0.04 1.79 1.51 1aiiA1 LYS 101 HG2 -0.48 -0.02 -0.03 -0.04 1.46 0.89 1aiiA1 LYS 101 HG3 -2.31 0.00 -0.05 -0.04 1.46 -0.94 1aiiA1 LYS 101 HD2 -0.37 -0.02 -0.16 -0.04 1.69 1.10 1aiiA1 LYS 101 HD3 -0.24 -0.00 -0.08 -0.04 1.68 1.32 1aiiA1 LYS 101 HE2 -0.22 0.01 -0.05 -0.04 2.99 2.69 1aiiA1 LYS 101 HE3 -0.62 0.01 -0.05 -0.04 2.99 2.29 1aiiA1 LYS 102 H -0.03 0.55 -0.20 -0.55 8.42 8.20 1aiiA1 LYS 102 HA -0.07 0.01 0.37 -0.75 4.32 3.88 1aiiA1 LYS 102 HB2 -0.04 0.02 0.07 -0.04 1.87 1.88 1aiiA1 LYS 102 HB3 -0.05 0.09 0.13 -0.04 1.79 1.92 1aiiA1 LYS 102 HG2 -0.13 -0.02 -0.23 -0.04 1.46 1.04 1aiiA1 LYS 102 HG3 -0.13 -0.04 -0.01 -0.04 1.46 1.24 1aiiA1 LYS 102 HD2 -0.08 -0.05 -0.05 -0.04 1.69 1.47 1aiiA1 LYS 102 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 1aiiA1 LYS 102 HE2 -0.31 -0.06 -0.07 -0.04 2.99 2.51 1aiiA1 LYS 102 HE3 0.20 -0.06 -0.05 -0.04 2.99 3.05 1aiiA1 SER 103 H -0.03 0.37 -0.48 -0.55 8.46 7.78 1aiiA1 SER 103 HA -0.05 -0.05 0.46 -0.75 4.49 4.10 1aiiA1 SER 103 HB2 -0.01 0.29 0.10 -0.04 3.95 4.30 1aiiA1 SER 103 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.92 1aiiA1 MET 104 H -0.03 0.40 -0.59 -0.55 8.47 7.70 1aiiA1 MET 104 HA -0.02 0.10 0.79 -0.75 4.52 4.63 1aiiA1 MET 104 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1aiiA1 MET 104 HB3 -0.01 0.03 0.12 -0.04 2.03 2.12 1aiiA1 MET 104 HG2 -0.01 -0.05 -0.17 -0.04 2.63 2.35 1aiiA1 MET 104 HG3 -0.01 0.14 -0.17 -0.04 2.56 2.48 1aiiA1 MET 104 HE3 -0.07 0.03 -0.20 -0.04 2.10 1.81 1aiiA1 LYS 105 H -0.05 0.25 -0.18 -0.55 8.42 7.88 1aiiA1 LYS 105 HA -0.04 0.23 1.06 -0.75 4.32 4.81 1aiiA1 LYS 105 HB2 -0.07 0.10 0.00 -0.04 1.87 1.86 1aiiA1 LYS 105 HB3 -0.06 -0.07 -0.02 -0.04 1.79 1.60 1aiiA1 LYS 105 HG2 -0.04 -0.10 0.04 -0.04 1.46 1.32 1aiiA1 LYS 105 HG3 -0.06 0.06 0.03 -0.04 1.46 1.45 1aiiA1 LYS 105 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 1aiiA1 LYS 105 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.50 1aiiA1 LYS 105 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.85 1aiiA1 LYS 105 HE3 -0.09 0.05 -0.05 -0.04 2.99 2.86 1aiiA1 GLY 106 H -0.03 0.12 0.13 -0.55 8.43 8.10 1aiiA1 GLY 106 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.76 1aiiA1 GLY 106 HA3 -0.03 0.04 0.63 -0.51 4.01 4.13 1aiiA1 ALA 107 H -0.02 0.02 0.15 -0.55 8.40 8.00 1aiiA1 ALA 107 HA -0.01 0.14 0.58 -0.75 4.34 4.30 1aiiA1 ALA 107 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 1aiiA1 GLY 108 H -0.02 -0.08 -0.02 -0.55 8.43 7.77 1aiiA1 GLY 108 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 1aiiA1 GLY 108 HA3 -0.02 -0.06 0.28 -0.51 4.01 3.69 1aiiA1 THR 109 H -0.02 0.19 0.10 -0.55 8.28 8.00 1aiiA1 THR 109 HA -0.02 0.25 0.53 -0.75 4.39 4.41 1aiiA1 THR 109 HB -0.01 -0.16 0.02 -0.04 4.32 4.14 1aiiA1 THR 109 HG23 0.01 -0.03 -0.16 -0.04 1.22 1.01 1aiiA1 ASN 110 H -0.02 1.14 0.30 -0.55 8.53 9.40 1aiiA1 ASN 110 HA -0.03 0.12 0.97 -0.75 4.76 5.07 1aiiA1 ASN 110 HB2 -0.04 0.11 0.11 -0.04 2.88 3.01 1aiiA1 ASN 110 HB3 -0.02 0.02 0.29 -0.04 2.79 3.04 1aiiA1 ASN 110 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 1aiiA1 ASN 110 HD22 -0.04 0.09 0.01 -0.04 7.74 7.76 1aiiA1 GLU 111 H -0.09 0.31 0.05 -0.55 8.60 8.33 1aiiA1 GLU 111 HA 0.09 0.15 0.40 -0.75 4.29 4.17 1aiiA1 GLU 111 HB2 -0.41 -0.01 0.09 -0.04 2.09 1.72 1aiiA1 GLU 111 HB3 -0.32 -0.01 0.02 -0.04 1.99 1.64 1aiiA1 GLU 111 HG2 -1.03 -0.06 0.03 -0.04 2.34 1.24 1aiiA1 GLU 111 HG3 -0.05 0.09 -0.04 -0.04 2.34 2.29 1aiiA1 ASP 112 H -0.00 0.12 -0.12 -0.55 8.40 7.85 1aiiA1 ASP 112 HA 0.09 0.10 0.40 -0.75 4.63 4.46 1aiiA1 ASP 112 HB2 0.03 -0.03 0.08 -0.04 2.71 2.74 1aiiA1 ASP 112 HB3 0.04 0.07 -0.05 -0.04 2.70 2.72 1aiiA1 ALA 113 H 0.04 0.14 -0.26 -0.55 8.40 7.77 1aiiA1 ALA 113 HA 0.06 0.06 0.40 -0.75 4.34 4.11 1aiiA1 ALA 113 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1aiiA1 LEU 114 H 0.06 0.35 -0.20 -0.55 8.37 8.03 1aiiA1 LEU 114 HA 0.03 0.04 0.34 -0.75 4.35 4.01 1aiiA1 LEU 114 HB2 0.10 0.05 0.15 -0.04 1.64 1.91 1aiiA1 LEU 114 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 1aiiA1 LEU 114 HG 0.02 0.08 -0.01 -0.04 1.64 1.69 1aiiA1 LEU 114 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 1aiiA1 LEU 114 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.78 1aiiA1 ILE 115 H 0.14 0.49 -0.25 -0.55 8.25 8.08 1aiiA1 ILE 115 HA 0.13 0.03 0.32 -0.75 4.18 3.91 1aiiA1 ILE 115 HB 0.18 0.05 0.11 -0.04 1.89 2.18 1aiiA1 ILE 115 HG12 0.33 -0.03 -0.04 -0.04 1.49 1.71 1aiiA1 ILE 115 HG13 0.35 0.11 0.01 -0.04 1.21 1.65 1aiiA1 ILE 115 HG23 0.20 0.00 -0.22 -0.04 0.93 0.86 1aiiA1 ILE 115 HD13 0.15 -0.04 -0.18 -0.04 0.88 0.77 1aiiA1 GLU 116 H 0.16 0.58 -0.12 -0.55 8.60 8.68 1aiiA1 GLU 116 HA 0.40 0.01 0.31 -0.75 4.29 4.26 1aiiA1 GLU 116 HB2 0.15 0.02 0.10 -0.04 2.09 2.31 1aiiA1 GLU 116 HB3 0.12 0.04 0.15 -0.04 1.99 2.26 1aiiA1 GLU 116 HG2 0.20 0.00 -0.27 -0.04 2.34 2.23 1aiiA1 GLU 116 HG3 0.15 -0.03 -0.05 -0.04 2.34 2.38 1aiiA1 ILE 117 H 0.10 0.61 -0.16 -0.55 8.25 8.26 1aiiA1 ILE 117 HA 0.12 0.01 0.43 -0.75 4.18 3.98 1aiiA1 ILE 117 HB 0.06 0.06 0.08 -0.04 1.89 2.05 1aiiA1 ILE 117 HG12 0.07 -0.06 -0.05 -0.04 1.49 1.42 1aiiA1 ILE 117 HG13 0.07 0.07 0.04 -0.04 1.21 1.35 1aiiA1 ILE 117 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1aiiA1 ILE 117 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1aiiA1 LEU 118 H 0.06 0.56 -0.03 -0.55 8.37 8.41 1aiiA1 LEU 118 HA 0.03 0.02 0.39 -0.75 4.35 4.04 1aiiA1 LEU 118 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 1aiiA1 LEU 118 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.58 1aiiA1 LEU 118 HG 0.01 -0.01 0.05 -0.04 1.64 1.64 1aiiA1 LEU 118 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1aiiA1 LEU 118 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1aiiA1 THR 119 H 0.07 0.37 -0.43 -0.55 8.28 7.75 1aiiA1 THR 119 HA 0.05 0.18 0.73 -0.75 4.39 4.61 1aiiA1 THR 119 HB -0.04 -0.05 -0.07 -0.04 4.32 4.11 1aiiA1 THR 119 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1aiiA1 THR 120 H 0.09 0.34 -0.10 -0.55 8.28 8.07 1aiiA1 THR 120 HA 0.10 0.15 0.79 -0.75 4.39 4.67 1aiiA1 THR 120 HB 0.14 -0.13 0.07 -0.04 4.32 4.35 1aiiA1 THR 120 HG23 0.24 -0.01 -0.03 -0.04 1.22 1.38 1aiiA1 ARG 121 H 0.04 0.38 -0.09 -0.55 8.46 8.24 1aiiA1 ARG 121 HA -0.03 -0.00 0.66 -0.75 4.34 4.22 1aiiA1 ARG 121 HB2 0.04 0.16 0.07 -0.04 1.90 2.14 1aiiA1 ARG 121 HB3 -0.02 -0.07 -0.05 -0.04 1.80 1.61 1aiiA1 ARG 121 HG2 0.18 -0.04 -0.06 -0.04 1.67 1.71 1aiiA1 ARG 121 HG3 0.15 -0.08 -0.01 -0.04 1.67 1.68 1aiiA1 ARG 121 HD2 0.13 0.01 -0.21 -0.04 3.22 3.11 1aiiA1 ARG 121 HD3 0.12 0.18 -0.00 -0.04 3.22 3.48 1aiiA1 THR 122 H -0.18 0.04 0.17 -0.55 8.28 7.76 1aiiA1 THR 122 HA -0.21 0.24 0.45 -0.75 4.39 4.11 1aiiA1 THR 122 HB -0.19 -0.01 0.21 -0.04 4.32 4.29 1aiiA1 THR 122 HG23 -0.18 0.05 0.11 -0.04 1.22 1.15 1aiiA1 SER 123 H -0.16 0.21 0.17 -0.55 8.46 8.13 1aiiA1 SER 123 HA -0.09 0.13 0.46 -0.75 4.49 4.23 1aiiA1 SER 123 HB2 -0.10 -0.10 0.13 -0.04 3.95 3.84 1aiiA1 SER 123 HB3 -0.07 0.22 0.03 -0.04 3.93 4.07 1aiiA1 ARG 124 H -0.14 0.10 -0.03 -0.55 8.46 7.83 1aiiA1 ARG 124 HA -0.08 0.14 0.50 -0.75 4.34 4.14 1aiiA1 ARG 124 HB2 -0.19 0.01 0.08 -0.04 1.90 1.76 1aiiA1 ARG 124 HB3 -0.11 0.02 0.10 -0.04 1.80 1.78 1aiiA1 ARG 124 HG2 -0.09 -0.02 0.07 -0.04 1.67 1.58 1aiiA1 ARG 124 HG3 -0.12 0.03 0.10 -0.04 1.67 1.64 1aiiA1 ARG 124 HD2 -0.06 0.02 0.04 -0.04 3.22 3.18 1aiiA1 ARG 124 HD3 -0.06 0.03 0.05 -0.04 3.22 3.19 1aiiA1 GLN 125 H -0.27 0.08 -0.32 -0.55 8.47 7.41 1aiiA1 GLN 125 HA -0.51 -0.00 0.42 -0.75 4.36 3.51 1aiiA1 GLN 125 HB2 -0.31 0.11 0.09 -0.04 2.15 2.00 1aiiA1 GLN 125 HB3 -0.51 0.02 -0.01 -0.04 2.02 1.48 1aiiA1 GLN 125 HG2 -2.07 -0.03 -0.03 -0.04 2.40 0.23 1aiiA1 GLN 125 HG3 -0.69 -0.06 0.04 -0.04 2.39 1.64 1aiiA1 GLN 125 HE21 -0.20 -0.02 0.06 -0.04 6.97 6.78 1aiiA1 GLN 125 HE22 -0.58 0.42 0.18 -0.04 7.69 7.68 1aiiA1 MET 126 H -0.08 0.59 -0.18 -0.55 8.47 8.25 1aiiA1 MET 126 HA 0.06 -0.03 0.35 -0.75 4.52 4.15 1aiiA1 MET 126 HB2 -0.03 0.15 0.06 -0.04 2.15 2.29 1aiiA1 MET 126 HB3 -0.02 0.09 0.02 -0.04 2.03 2.07 1aiiA1 MET 126 HG2 -0.02 0.23 0.04 -0.04 2.63 2.84 1aiiA1 MET 126 HG3 -0.00 0.06 -0.06 -0.04 2.56 2.52 1aiiA1 MET 126 HE3 0.02 0.02 -0.08 -0.04 2.10 2.02 1aiiA1 LYS 127 H -0.02 0.39 -0.28 -0.55 8.42 7.96 1aiiA1 LYS 127 HA 0.02 0.10 0.43 -0.75 4.32 4.12 1aiiA1 LYS 127 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1aiiA1 LYS 127 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 1aiiA1 LYS 127 HG2 -0.03 0.17 0.10 -0.04 1.46 1.66 1aiiA1 LYS 127 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.37 1aiiA1 LYS 127 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.49 1aiiA1 LYS 127 HD3 -0.02 0.22 0.09 -0.04 1.68 1.93 1aiiA1 LYS 127 HE2 -0.01 -0.11 0.03 -0.04 2.99 2.86 1aiiA1 LYS 127 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.91 1aiiA1 ASP 128 H 0.08 0.45 -0.15 -0.55 8.40 8.22 1aiiA1 ASP 128 HA 0.14 0.02 0.44 -0.75 4.63 4.48 1aiiA1 ASP 128 HB2 0.28 0.19 0.26 -0.04 2.71 3.40 1aiiA1 ASP 128 HB3 0.52 -0.10 -0.04 -0.04 2.70 3.05 1aiiA1 ILE 129 H 0.23 0.64 -0.04 -0.55 8.25 8.53 1aiiA1 ILE 129 HA 0.20 -0.00 0.45 -0.75 4.18 4.08 1aiiA1 ILE 129 HB 0.15 0.14 0.14 -0.04 1.89 2.28 1aiiA1 ILE 129 HG12 0.27 -0.05 0.05 -0.04 1.49 1.72 1aiiA1 ILE 129 HG13 0.51 0.05 0.06 -0.04 1.21 1.79 1aiiA1 ILE 129 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.84 1aiiA1 ILE 129 HD13 0.27 -0.00 -0.15 -0.04 0.88 0.96 1aiiA1 SER 130 H 0.09 0.73 -0.13 -0.55 8.46 8.61 1aiiA1 SER 130 HA 0.08 -0.07 0.42 -0.75 4.49 4.17 1aiiA1 SER 130 HB2 0.04 0.10 0.18 -0.04 3.95 4.23 1aiiA1 SER 130 HB3 0.02 -0.16 0.09 -0.04 3.93 3.84 1aiiA1 GLN 131 H 0.11 0.58 -0.19 -0.55 8.47 8.42 1aiiA1 GLN 131 HA 0.14 0.00 0.45 -0.75 4.36 4.20 1aiiA1 GLN 131 HB2 0.10 0.15 0.24 -0.04 2.15 2.59 1aiiA1 GLN 131 HB3 0.09 -0.06 0.01 -0.04 2.02 2.02 1aiiA1 GLN 131 HG2 0.07 -0.05 0.03 -0.04 2.40 2.41 1aiiA1 GLN 131 HG3 0.06 -0.04 0.05 -0.04 2.39 2.42 1aiiA1 GLN 131 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 1aiiA1 GLN 131 HE22 0.03 -0.03 0.01 -0.04 7.69 7.65 1aiiA1 ALA 132 H 0.13 0.65 -0.06 -0.55 8.40 8.57 1aiiA1 ALA 132 HA 0.04 0.00 0.42 -0.75 4.34 4.06 1aiiA1 ALA 132 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1aiiA1 TYR 133 H 0.25 0.70 -0.11 -0.55 8.29 8.59 1aiiA1 TYR 133 HA 0.09 -0.01 0.40 -0.75 4.56 4.29 1aiiA1 TYR 133 HB2 0.13 0.10 0.13 -0.04 3.06 3.38 1aiiA1 TYR 133 HB3 0.14 0.02 0.16 -0.04 2.98 3.26 1aiiA1 TYR 133 HD2 0.18 0.07 -0.14 -0.04 7.15 7.22 1aiiA1 TYR 133 HE2 0.04 0.02 -0.18 -0.04 6.85 6.68 1aiiA1 TYR 134 H 0.35 0.51 -0.14 -0.55 8.29 8.45 1aiiA1 TYR 134 HA 0.16 0.12 0.35 -0.75 4.56 4.44 1aiiA1 TYR 134 HB2 0.11 -0.03 0.12 -0.04 3.06 3.22 1aiiA1 TYR 134 HB3 0.07 0.12 0.11 -0.04 2.98 3.24 1aiiA1 TYR 134 HD2 0.07 0.01 -0.36 -0.04 7.15 6.83 1aiiA1 TYR 134 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.68 1aiiA1 THR 135 H 0.08 0.45 -0.21 -0.55 8.28 8.05 1aiiA1 THR 135 HA -0.13 0.02 0.45 -0.75 4.39 3.98 1aiiA1 THR 135 HB -0.03 0.01 0.17 -0.04 4.32 4.43 1aiiA1 THR 135 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.04 1aiiA1 VAL 136 H -0.19 0.66 0.02 -0.55 8.24 8.18 1aiiA1 VAL 136 HA -0.25 0.05 0.56 -0.75 4.13 3.74 1aiiA1 VAL 136 HB -0.66 0.06 0.11 -0.04 2.12 1.59 1aiiA1 VAL 136 HG13 -0.84 -0.02 -0.14 -0.04 0.97 -0.07 1aiiA1 VAL 136 HG23 -0.20 -0.02 0.04 -0.04 0.95 0.73 1aiiA1 TYR 137 H -0.29 0.74 0.03 -0.55 8.29 8.22 1aiiA1 TYR 137 HA -0.14 0.20 0.96 -0.75 4.56 4.82 1aiiA1 TYR 137 HB2 -0.36 0.10 0.04 -0.04 3.06 2.80 1aiiA1 TYR 137 HB3 -0.18 -0.04 0.05 -0.04 2.98 2.77 1aiiA1 TYR 137 HD2 -0.88 0.03 -0.02 -0.04 7.15 6.25 1aiiA1 TYR 137 HE2 -0.25 -0.00 -0.16 -0.04 6.85 6.40 1aiiA1 LYS 138 H -0.16 0.37 -0.17 -0.55 8.42 7.90 1aiiA1 LYS 138 HA -0.45 0.16 0.33 -0.75 4.32 3.61 1aiiA1 LYS 138 HB2 -0.06 0.12 -0.36 -0.04 1.87 1.53 1aiiA1 LYS 138 HB3 -0.09 -0.09 0.22 -0.04 1.79 1.79 1aiiA1 LYS 138 HG2 -0.17 -0.10 0.03 -0.04 1.46 1.19 1aiiA1 LYS 138 HG3 -0.23 0.18 0.01 -0.04 1.46 1.38 1aiiA1 LYS 138 HD2 -0.07 -0.08 -0.05 -0.04 1.69 1.46 1aiiA1 LYS 138 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.49 1aiiA1 LYS 138 HE2 -0.12 0.18 -0.26 -0.04 2.99 2.75 1aiiA1 LYS 138 HE3 -0.06 0.02 -0.41 -0.04 2.99 2.50 1aiiA1 LYS 139 H 0.14 0.31 -0.17 -0.55 8.42 8.14 1aiiA1 LYS 139 HA 0.21 0.08 0.61 -0.75 4.32 4.47 1aiiA1 LYS 139 HB2 0.18 -0.03 -0.05 -0.04 1.87 1.93 1aiiA1 LYS 139 HB3 0.11 0.06 0.04 -0.04 1.79 1.96 1aiiA1 LYS 139 HG2 0.11 0.18 -0.33 -0.04 1.46 1.38 1aiiA1 LYS 139 HG3 0.20 -0.05 -0.17 -0.04 1.46 1.39 1aiiA1 LYS 139 HD2 0.07 -0.04 -0.08 -0.04 1.69 1.59 1aiiA1 LYS 139 HD3 0.05 0.03 -0.08 -0.04 1.68 1.64 1aiiA1 LYS 139 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1aiiA1 LYS 139 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1aiiA1 SER 140 H 0.21 0.10 0.09 -0.55 8.46 8.32 1aiiA1 SER 140 HA 0.29 0.17 0.58 -0.75 4.49 4.78 1aiiA1 SER 140 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1aiiA1 SER 140 HB3 -0.05 0.12 0.08 -0.04 3.93 4.04 1aiiA1 LEU 141 H 0.00 0.22 0.17 -0.55 8.37 8.22 1aiiA1 LEU 141 HA -0.74 0.14 0.39 -0.75 4.35 3.38 1aiiA1 LEU 141 HB2 -0.48 0.05 0.12 -0.04 1.64 1.29 1aiiA1 LEU 141 HB3 -0.17 0.01 0.15 -0.04 1.64 1.59 1aiiA1 LEU 141 HG -0.23 -0.01 -0.20 -0.04 1.64 1.16 1aiiA1 LEU 141 HD13 -0.62 0.00 -0.04 -0.04 0.93 0.23 1aiiA1 LEU 141 HD23 -0.11 0.03 -0.04 -0.04 0.89 0.74 1aiiA1 GLY 142 H -0.07 0.11 -0.12 -0.55 8.43 7.80 1aiiA1 GLY 142 HA2 -0.07 0.10 0.28 -0.51 4.01 3.81 1aiiA1 GLY 142 HA3 -0.05 0.09 0.22 -0.51 4.01 3.76 1aiiA1 ASP 143 H -0.00 0.04 -0.36 -0.55 8.40 7.53 1aiiA1 ASP 143 HA 0.00 0.06 0.34 -0.75 4.63 4.27 1aiiA1 ASP 143 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 1aiiA1 ASP 143 HB3 0.04 0.07 -0.07 -0.04 2.70 2.71 1aiiA1 ASP 144 H 0.01 0.38 -0.23 -0.55 8.40 8.02 1aiiA1 ASP 144 HA 0.02 0.09 0.44 -0.75 4.63 4.43 1aiiA1 ASP 144 HB2 0.02 0.03 0.05 -0.04 2.71 2.76 1aiiA1 ASP 144 HB3 0.04 0.04 -0.09 -0.04 2.70 2.65 1aiiA1 ILE 145 H -0.08 0.62 -0.13 -0.55 8.25 8.11 1aiiA1 ILE 145 HA -0.06 0.04 0.29 -0.75 4.18 3.70 1aiiA1 ILE 145 HB -0.09 0.06 0.06 -0.04 1.89 1.87 1aiiA1 ILE 145 HG12 -0.11 -0.02 -0.07 -0.04 1.49 1.25 1aiiA1 ILE 145 HG13 -0.15 0.12 -0.04 -0.04 1.21 1.10 1aiiA1 ILE 145 HG23 -0.12 -0.03 -0.25 -0.04 0.93 0.49 1aiiA1 ILE 145 HD13 -0.12 -0.03 -0.17 -0.04 0.88 0.51 1aiiA1 SER 146 H -0.04 0.57 -0.23 -0.55 8.46 8.22 1aiiA1 SER 146 HA -0.03 -0.05 0.39 -0.75 4.49 4.05 1aiiA1 SER 146 HB2 -0.03 0.12 0.10 -0.04 3.95 4.10 1aiiA1 SER 146 HB3 -0.01 0.14 0.13 -0.04 3.93 4.15 1aiiA1 SER 147 H -0.01 0.42 -0.26 -0.55 8.46 8.07 1aiiA1 SER 147 HA 0.00 0.02 0.53 -0.75 4.49 4.30 1aiiA1 SER 147 HB2 0.00 0.12 0.03 -0.04 3.95 4.06 1aiiA1 SER 147 HB3 0.01 -0.08 0.13 -0.04 3.93 3.94 1aiiA1 GLU 148 H -0.00 0.30 -0.42 -0.55 8.60 7.93 1aiiA1 GLU 148 HA 0.01 0.19 0.94 -0.75 4.29 4.68 1aiiA1 GLU 148 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 1aiiA1 GLU 148 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 1aiiA1 GLU 148 HG2 -0.00 0.15 -0.10 -0.04 2.34 2.35 1aiiA1 GLU 148 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.28 1aiiA1 THR 149 H 0.02 0.33 -0.04 -0.55 8.28 8.04 1aiiA1 THR 149 HA 0.11 0.13 0.86 -0.75 4.39 4.75 1aiiA1 THR 149 HB 0.16 -0.21 0.08 -0.04 4.32 4.31 1aiiA1 THR 149 HG23 0.04 0.00 -0.20 -0.04 1.22 1.02 1aiiA1 SER 150 H 0.16 0.12 0.20 -0.55 8.46 8.40 1aiiA1 SER 150 HA 0.03 0.24 0.69 -0.75 4.49 4.70 1aiiA1 SER 150 HB2 0.03 -0.08 0.14 -0.04 3.95 4.00 1aiiA1 SER 150 HB3 0.04 0.21 -0.14 -0.04 3.93 4.00 1aiiA1 GLY 151 H 0.01 0.22 0.15 -0.55 8.43 8.26 1aiiA1 GLY 151 HA2 -0.02 0.13 0.35 -0.51 4.01 3.96 1aiiA1 GLY 151 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.91 1aiiA1 ASP 152 H -0.13 0.16 0.21 -0.55 8.40 8.10 1aiiA1 ASP 152 HA -0.25 0.13 0.45 -0.75 4.63 4.20 1aiiA1 ASP 152 HB2 -0.84 -0.07 0.11 -0.04 2.71 1.87 1aiiA1 ASP 152 HB3 -1.60 0.15 0.03 -0.04 2.70 1.24 1aiiA1 PHE 153 H 0.15 0.10 -0.03 -0.55 8.34 8.00 1aiiA1 PHE 153 HA 0.28 0.09 0.39 -0.75 4.62 4.62 1aiiA1 PHE 153 HB2 0.18 -0.16 0.09 -0.04 3.15 3.22 1aiiA1 PHE 153 HB3 0.08 0.15 0.15 -0.04 3.06 3.40 1aiiA1 PHE 153 HD2 0.13 0.01 -0.11 -0.04 7.28 7.28 1aiiA1 PHE 153 HE2 0.00 0.06 -0.06 -0.04 7.38 7.35 1aiiA1 PHE 153 HZ -0.03 0.05 -0.02 -0.04 7.32 7.28 1aiiA1 ARG 154 H 0.08 0.43 -0.32 -0.55 8.46 8.09 1aiiA1 ARG 154 HA -0.15 0.05 0.21 -0.75 4.34 3.68 1aiiA1 ARG 154 HB2 0.01 -0.05 -0.36 -0.04 1.90 1.45 1aiiA1 ARG 154 HB3 -0.00 0.11 -0.31 -0.04 1.80 1.56 1aiiA1 ARG 154 HG2 -0.03 -0.02 -0.43 -0.04 1.67 1.15 1aiiA1 ARG 154 HG3 -0.04 0.00 -0.17 -0.04 1.67 1.42 1aiiA1 ARG 154 HD2 -0.00 0.34 -0.08 -0.04 3.22 3.44 1aiiA1 ARG 154 HD3 -0.01 -0.12 -0.09 -0.04 3.22 2.96 1aiiA1 LYS 155 H -0.04 0.37 -0.27 -0.55 8.42 7.92 1aiiA1 LYS 155 HA -0.03 0.03 0.31 -0.75 4.32 3.88 1aiiA1 LYS 155 HB2 -0.06 0.09 0.06 -0.04 1.87 1.92 1aiiA1 LYS 155 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 1aiiA1 LYS 155 HG2 -0.05 0.22 0.00 -0.04 1.46 1.59 1aiiA1 LYS 155 HG3 -0.05 0.00 -0.04 -0.04 1.46 1.33 1aiiA1 LYS 155 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1aiiA1 LYS 155 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 1aiiA1 LYS 155 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.80 1aiiA1 LYS 155 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1aiiA1 ALA 156 H 0.03 0.47 -0.25 -0.55 8.40 8.10 1aiiA1 ALA 156 HA 0.08 0.08 0.46 -0.75 4.34 4.19 1aiiA1 ALA 156 HB3 0.28 0.02 0.08 -0.04 1.41 1.74 1aiiA1 LEU 157 H -0.14 0.51 -0.17 -0.55 8.37 8.03 1aiiA1 LEU 157 HA -0.11 0.06 0.32 -0.75 4.35 3.87 1aiiA1 LEU 157 HB2 -0.27 0.08 0.05 -0.04 1.64 1.46 1aiiA1 LEU 157 HB3 -0.20 -0.04 -0.07 -0.04 1.64 1.29 1aiiA1 LEU 157 HG -0.79 0.11 -0.04 -0.04 1.64 0.88 1aiiA1 LEU 157 HD13 -0.78 -0.02 -0.14 -0.04 0.93 -0.06 1aiiA1 LEU 157 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.52 1aiiA1 LEU 158 H -0.08 0.65 -0.12 -0.55 8.37 8.27 1aiiA1 LEU 158 HA -0.06 -0.03 0.33 -0.75 4.35 3.82 1aiiA1 LEU 158 HB2 -0.04 0.10 0.03 -0.04 1.64 1.69 1aiiA1 LEU 158 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.47 1aiiA1 LEU 158 HG -0.06 0.25 -0.01 -0.04 1.64 1.77 1aiiA1 LEU 158 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1aiiA1 LEU 158 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 1aiiA1 THR 159 H -0.02 0.38 -0.46 -0.55 8.28 7.63 1aiiA1 THR 159 HA -0.01 -0.01 0.36 -0.75 4.39 3.97 1aiiA1 THR 159 HB 0.02 0.12 0.10 -0.04 4.32 4.52 1aiiA1 THR 159 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.03 1aiiA1 LEU 160 H -0.01 0.50 -0.16 -0.55 8.37 8.15 1aiiA1 LEU 160 HA -0.01 0.04 0.45 -0.75 4.35 4.07 1aiiA1 LEU 160 HB2 -0.02 0.05 0.17 -0.04 1.64 1.79 1aiiA1 LEU 160 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 1aiiA1 LEU 160 HG 0.02 0.11 0.06 -0.04 1.64 1.79 1aiiA1 LEU 160 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.70 1aiiA1 LEU 160 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 1aiiA1 ALA 161 H -0.04 0.63 -0.10 -0.55 8.40 8.35 1aiiA1 ALA 161 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1aiiA1 ALA 161 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 1aiiA1 ASP 162 H -0.03 0.38 -0.64 -0.55 8.40 7.57 1aiiA1 ASP 162 HA -0.03 0.03 0.55 -0.75 4.63 4.42 1aiiA1 ASP 162 HB2 -0.02 0.26 0.10 -0.04 2.71 3.01 1aiiA1 ASP 162 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.55 1aiiA1 GLY 163 H -0.03 0.50 -0.21 -0.55 8.43 8.15 1aiiA1 GLY 163 HA2 -0.04 0.06 0.36 -0.51 4.01 3.88 1aiiA1 GLY 163 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 1aiiA1 ARG 164 H -0.02 0.20 -0.12 -0.55 8.46 7.97 1aiiA1 ARG 164 HA -0.03 0.21 0.84 -0.75 4.34 4.60 1aiiA1 ARG 164 HB2 -0.02 0.03 -0.00 -0.04 1.90 1.87 1aiiA1 ARG 164 HB3 -0.02 -0.06 0.13 -0.04 1.80 1.81 1aiiA1 ARG 164 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1aiiA1 ARG 164 HG3 -0.02 0.18 -0.28 -0.04 1.67 1.50 1aiiA1 ARG 164 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 1aiiA1 ARG 164 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1aiiA1 ARG 165 H -0.04 0.01 -0.20 -0.55 8.46 7.68 1aiiA1 ARG 165 HA -0.02 0.11 0.50 -0.75 4.34 4.18 1aiiA1 ARG 165 HB2 -0.04 0.19 0.12 -0.04 1.90 2.14 1aiiA1 ARG 165 HB3 -0.09 -0.18 0.03 -0.04 1.80 1.53 1aiiA1 ARG 165 HG2 -0.08 0.00 -0.38 -0.04 1.67 1.17 1aiiA1 ARG 165 HG3 -0.01 0.13 -0.39 -0.04 1.67 1.36 1aiiA1 ARG 165 HD2 -0.28 -0.15 -0.04 -0.04 3.22 2.70 1aiiA1 ARG 165 HD3 -0.11 -0.08 -0.05 -0.04 3.22 2.94 1aiiA1 ASP 166 H -0.02 0.62 0.27 -0.55 8.40 8.72 1aiiA1 ASP 166 HA -0.03 -0.06 0.44 -0.75 4.63 4.23 1aiiA1 ASP 166 HB2 -0.02 0.16 0.27 -0.04 2.71 3.08 1aiiA1 ASP 166 HB3 -0.02 -0.09 0.20 -0.04 2.70 2.74 1aiiA1 GLU 167 H -0.04 0.08 0.23 -0.55 8.60 8.32 1aiiA1 GLU 167 HA -0.07 0.20 0.79 -0.75 4.29 4.45 1aiiA1 GLU 167 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.08 1aiiA1 GLU 167 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.01 1aiiA1 GLU 167 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 1aiiA1 GLU 167 HG3 -0.06 0.18 0.04 -0.04 2.34 2.46 1aiiA1 SER 168 H -0.03 -0.01 -0.08 -0.55 8.46 7.80 1aiiA1 SER 168 HA -0.02 0.04 0.40 -0.75 4.49 4.16 1aiiA1 SER 168 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.02 1aiiA1 SER 168 HB3 -0.02 0.02 0.14 -0.04 3.93 4.04 1aiiA1 LEU 169 H -0.01 0.07 0.21 -0.55 8.37 8.09 1aiiA1 LEU 169 HA -0.01 0.22 0.77 -0.75 4.35 4.58 1aiiA1 LEU 169 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.65 1aiiA1 LEU 169 HB3 -0.01 0.00 0.17 -0.04 1.64 1.76 1aiiA1 LEU 169 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 1aiiA1 LEU 169 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1aiiA1 LEU 169 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1aiiA1 LYS 170 H -0.01 -0.05 -0.08 -0.55 8.42 7.72 1aiiA1 LYS 170 HA -0.00 0.14 0.56 -0.75 4.32 4.26 1aiiA1 LYS 170 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.87 1aiiA1 LYS 170 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 1aiiA1 LYS 170 HG2 -0.00 0.01 0.07 -0.04 1.46 1.49 1aiiA1 LYS 170 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1aiiA1 LYS 170 HD2 0.00 -0.05 -0.23 -0.04 1.69 1.37 1aiiA1 LYS 170 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 1aiiA1 LYS 170 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1aiiA1 LYS 170 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1aiiA1 VAL 171 H -0.00 0.24 0.16 -0.55 8.24 8.09 1aiiA1 VAL 171 HA -0.01 0.14 0.78 -0.75 4.13 4.29 1aiiA1 VAL 171 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 1aiiA1 VAL 171 HG13 -0.01 0.03 -0.27 -0.04 0.97 0.68 1aiiA1 VAL 171 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.95 1aiiA1 ASP 172 H -0.01 0.23 0.04 -0.55 8.40 8.11 1aiiA1 ASP 172 HA 0.02 0.19 0.95 -0.75 4.63 5.03 1aiiA1 ASP 172 HB2 0.01 0.11 -0.06 -0.04 2.71 2.73 1aiiA1 ASP 172 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 1aiiA1 GLU 173 H 0.02 0.29 0.12 -0.55 8.60 8.49 1aiiA1 GLU 173 HA 0.00 0.11 0.38 -0.75 4.29 4.02 1aiiA1 GLU 173 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 1aiiA1 GLU 173 HB3 0.04 0.04 -0.00 -0.04 1.99 2.03 1aiiA1 GLU 173 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 1aiiA1 GLU 173 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1aiiA1 HIS 174 H 0.12 0.09 -0.12 -0.55 8.41 7.96 1aiiA1 HIS 174 HA -0.01 0.12 0.43 -0.75 4.63 4.42 1aiiA1 HIS 174 HB2 -0.01 0.05 0.09 -0.04 3.26 3.35 1aiiA1 HIS 174 HB3 -0.01 -0.04 0.07 -0.04 3.20 3.17 1aiiA1 HIS 174 HD2 -0.01 -0.00 -0.11 -0.04 6.97 6.80 1aiiA1 HIS 174 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 1aiiA1 LEU 175 H 0.02 0.07 -0.19 -0.55 8.37 7.72 1aiiA1 LEU 175 HA -0.16 0.09 0.45 -0.75 4.35 3.97 1aiiA1 LEU 175 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1aiiA1 LEU 175 HB3 -0.02 0.04 0.09 -0.04 1.64 1.71 1aiiA1 LEU 175 HG -0.04 0.01 -0.13 -0.04 1.64 1.44 1aiiA1 LEU 175 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 1aiiA1 LEU 175 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1aiiA1 ALA 176 H -0.04 0.45 -0.20 -0.55 8.40 8.06 1aiiA1 ALA 176 HA -0.05 0.03 0.38 -0.75 4.34 3.94 1aiiA1 ALA 176 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34 1aiiA1 LYS 177 H -0.06 0.44 -0.12 -0.55 8.42 8.13 1aiiA1 LYS 177 HA -0.02 0.05 0.46 -0.75 4.32 4.05 1aiiA1 LYS 177 HB2 -0.08 0.09 0.16 -0.04 1.87 2.00 1aiiA1 LYS 177 HB3 -0.04 -0.00 0.01 -0.04 1.79 1.72 1aiiA1 LYS 177 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1aiiA1 LYS 177 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 1aiiA1 LYS 177 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1aiiA1 LYS 177 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 1aiiA1 LYS 177 HE2 0.02 -0.06 -0.09 -0.04 2.99 2.83 1aiiA1 LYS 177 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1aiiA1 GLN 178 H -0.18 0.43 -0.13 -0.55 8.47 8.04 1aiiA1 GLN 178 HA -0.08 0.05 0.42 -0.75 4.36 4.00 1aiiA1 GLN 178 HB2 -0.29 0.02 0.11 -0.04 2.15 1.95 1aiiA1 GLN 178 HB3 -0.17 0.07 0.17 -0.04 2.02 2.05 1aiiA1 GLN 178 HG2 -0.05 -0.04 -0.11 -0.04 2.40 2.16 1aiiA1 GLN 178 HG3 -0.07 -0.01 0.01 -0.04 2.39 2.28 1aiiA1 GLN 178 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1aiiA1 GLN 178 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1aiiA1 ASP 179 H -0.06 0.57 -0.10 -0.55 8.40 8.26 1aiiA1 ASP 179 HA -0.03 0.03 0.48 -0.75 4.63 4.35 1aiiA1 ASP 179 HB2 -0.04 0.09 0.13 -0.04 2.71 2.85 1aiiA1 ASP 179 HB3 -0.03 -0.02 -0.03 -0.04 2.70 2.59 1aiiA1 ALA 180 H 0.01 0.49 -0.22 -0.55 8.40 8.13 1aiiA1 ALA 180 HA 0.19 0.01 0.41 -0.75 4.34 4.19 1aiiA1 ALA 180 HB3 0.10 0.04 0.03 -0.04 1.41 1.54 1aiiA1 GLN 181 H 0.02 0.48 -0.23 -0.55 8.47 8.19 1aiiA1 GLN 181 HA 0.06 0.03 0.41 -0.75 4.36 4.10 1aiiA1 GLN 181 HB2 -0.00 0.15 0.20 -0.04 2.15 2.45 1aiiA1 GLN 181 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 1aiiA1 GLN 181 HG2 -0.03 0.06 0.05 -0.04 2.40 2.45 1aiiA1 GLN 181 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 1aiiA1 GLN 181 HE21 -0.09 0.03 -0.00 -0.04 6.97 6.86 1aiiA1 GLN 181 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1aiiA1 ILE 182 H 0.02 0.46 -0.13 -0.55 8.25 8.05 1aiiA1 ILE 182 HA 0.02 0.02 0.39 -0.75 4.18 3.86 1aiiA1 ILE 182 HB -0.02 0.10 0.14 -0.04 1.89 2.06 1aiiA1 ILE 182 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.41 1aiiA1 ILE 182 HG13 -0.01 0.22 0.09 -0.04 1.21 1.46 1aiiA1 ILE 182 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1aiiA1 ILE 182 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1aiiA1 LEU 183 H 0.02 0.57 -0.22 -0.55 8.37 8.19 1aiiA1 LEU 183 HA -0.36 0.03 0.36 -0.75 4.35 3.62 1aiiA1 LEU 183 HB2 0.09 0.14 0.17 -0.04 1.64 2.00 1aiiA1 LEU 183 HB3 -0.35 -0.07 -0.04 -0.04 1.64 1.14 1aiiA1 LEU 183 HG -0.13 0.17 0.01 -0.04 1.64 1.64 1aiiA1 LEU 183 HD13 -0.14 -0.03 -0.06 -0.04 0.93 0.66 1aiiA1 LEU 183 HD23 -0.65 -0.01 -0.06 -0.04 0.89 0.12 1aiiA1 TYR 184 H 0.32 0.53 -0.16 -0.55 8.29 8.42 1aiiA1 TYR 184 HA 0.26 -0.06 0.41 -0.75 4.56 4.43 1aiiA1 TYR 184 HB2 -0.02 0.03 0.11 -0.04 3.06 3.14 1aiiA1 TYR 184 HB3 0.02 0.14 0.14 -0.04 2.98 3.24 1aiiA1 TYR 184 HD2 -0.07 -0.01 -0.06 -0.04 7.15 6.97 1aiiA1 TYR 184 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.77 1aiiA1 LYS 185 H 0.13 0.50 -0.16 -0.55 8.42 8.33 1aiiA1 LYS 185 HA -0.06 0.02 0.34 -0.75 4.32 3.87 1aiiA1 LYS 185 HB2 0.04 0.06 0.08 -0.04 1.87 2.00 1aiiA1 LYS 185 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.67 1aiiA1 LYS 185 HG2 0.06 -0.01 -0.00 -0.04 1.46 1.46 1aiiA1 LYS 185 HG3 0.11 0.13 0.03 -0.04 1.46 1.69 1aiiA1 LYS 185 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1aiiA1 LYS 185 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 1aiiA1 LYS 185 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 1aiiA1 LYS 185 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 1aiiA1 ALA 186 H 0.03 0.41 -0.36 -0.55 8.40 7.93 1aiiA1 ALA 186 HA 0.07 0.02 0.49 -0.75 4.34 4.17 1aiiA1 ALA 186 HB3 0.04 0.02 0.10 -0.04 1.41 1.52 1aiiA1 GLY 187 H 0.12 0.25 -0.46 -0.55 8.43 7.80 1aiiA1 GLY 187 HA2 0.16 0.19 0.88 -0.51 4.01 4.73 1aiiA1 GLY 187 HA3 0.33 -0.07 0.30 -0.51 4.01 4.06 1aiiA1 GLU 188 H 0.09 0.05 0.14 -0.55 8.60 8.34 1aiiA1 GLU 188 HA -0.01 0.04 0.33 -0.75 4.29 3.90 1aiiA1 GLU 188 HB2 -0.51 0.01 0.16 -0.04 2.09 1.70 1aiiA1 GLU 188 HB3 -0.13 0.02 -0.01 -0.04 1.99 1.83 1aiiA1 GLU 188 HG2 0.20 -0.07 0.11 -0.04 2.34 2.54 1aiiA1 GLU 188 HG3 0.26 -0.01 0.03 -0.04 2.34 2.57 1aiiA1 ASN 189 H -0.46 0.54 -0.10 -0.55 8.53 7.96 1aiiA1 ASN 189 HA -0.20 0.05 0.53 -0.75 4.76 4.39 1aiiA1 ASN 189 HB2 -0.73 -0.05 -0.09 -0.04 2.88 1.98 1aiiA1 ASN 189 HB3 -0.18 0.03 0.00 -0.04 2.79 2.61 1aiiA1 ASN 189 HD21 0.05 -0.06 0.02 -0.04 7.03 7.01 1aiiA1 ASN 189 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.67 1aiiA1 ARG 190 H -0.03 0.63 -0.28 -0.55 8.46 8.22 1aiiA1 ARG 190 HA -0.13 0.11 0.99 -0.75 4.34 4.56 1aiiA1 ARG 190 HB2 -0.04 -0.09 0.02 -0.04 1.90 1.75 1aiiA1 ARG 190 HB3 -0.06 -0.02 -0.14 -0.04 1.80 1.54 1aiiA1 ARG 190 HG2 0.01 0.06 -0.31 -0.04 1.67 1.39 1aiiA1 ARG 190 HG3 0.05 0.22 -0.45 -0.04 1.67 1.46 1aiiA1 ARG 190 HD2 0.01 -0.09 -0.09 -0.04 3.22 3.01 1aiiA1 ARG 190 HD3 0.06 -0.10 -0.10 -0.04 3.22 3.04 1aiiA1 TRP 191 H -0.08 0.02 0.13 -0.55 7.97 7.49 1aiiA1 TRP 191 HA -0.01 0.09 0.53 -0.75 4.62 4.47 1aiiA1 TRP 191 HB2 -0.00 -0.04 0.11 -0.04 3.23 3.25 1aiiA1 TRP 191 HB3 -0.00 -0.03 0.05 -0.04 3.23 3.21 1aiiA1 TRP 191 HD1 -0.01 0.11 -0.13 -0.04 7.22 7.16 1aiiA1 TRP 191 HE1 -0.00 0.01 -0.02 -0.04 10.20 10.15 1aiiA1 TRP 191 HE3 -0.00 -0.01 0.01 -0.04 7.59 7.55 1aiiA1 TRP 191 HZ2 -0.00 -0.00 0.00 -0.04 7.44 7.40 1aiiA1 TRP 191 HZ3 -0.00 -0.02 0.01 -0.04 7.13 7.07 1aiiA1 TRP 191 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1aiiA1 GLY 192 H 0.14 0.06 0.17 -0.55 8.43 8.25 1aiiA1 GLY 192 HA2 0.06 -0.03 0.38 -0.51 4.01 3.92 1aiiA1 GLY 192 HA3 0.10 0.03 0.59 -0.51 4.01 4.22 1aiiA1 THR 193 H 0.05 0.12 0.22 -0.55 8.28 8.12 1aiiA1 THR 193 HA 0.09 0.43 0.84 -0.75 4.39 5.00 1aiiA1 THR 193 HB 0.02 -0.16 0.01 -0.04 4.32 4.14 1aiiA1 THR 193 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 1aiiA1 ASP 194 H 0.16 0.99 0.28 -0.55 8.40 9.29 1aiiA1 ASP 194 HA 0.08 0.08 0.93 -0.75 4.63 4.96 1aiiA1 ASP 194 HB2 0.07 0.08 0.13 -0.04 2.71 2.95 1aiiA1 ASP 194 HB3 0.12 0.00 0.29 -0.04 2.70 3.07 1aiiA1 GLU 195 H 0.08 0.29 -0.14 -0.55 8.60 8.28 1aiiA1 GLU 195 HA 0.26 0.08 0.29 -0.75 4.29 4.16 1aiiA1 GLU 195 HB2 -0.07 0.00 0.06 -0.04 2.09 2.05 1aiiA1 GLU 195 HB3 -0.17 -0.04 -0.01 -0.04 1.99 1.73 1aiiA1 GLU 195 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.22 1aiiA1 GLU 195 HG3 0.07 0.05 -0.04 -0.04 2.34 2.39 1aiiA1 ASP 196 H 0.06 0.15 -0.24 -0.55 8.40 7.83 1aiiA1 ASP 196 HA 0.07 -0.01 0.42 -0.75 4.63 4.35 1aiiA1 ASP 196 HB2 0.05 -0.04 -0.00 -0.04 2.71 2.67 1aiiA1 ASP 196 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.62 1aiiA1 LYS 197 H 0.13 0.31 -0.24 -0.55 8.42 8.07 1aiiA1 LYS 197 HA 0.04 -0.04 0.44 -0.75 4.32 4.01 1aiiA1 LYS 197 HB2 0.09 0.24 0.15 -0.04 1.87 2.31 1aiiA1 LYS 197 HB3 -0.03 -0.04 -0.10 -0.04 1.79 1.58 1aiiA1 LYS 197 HG2 0.04 -0.05 0.00 -0.04 1.46 1.41 1aiiA1 LYS 197 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1aiiA1 LYS 197 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1aiiA1 LYS 197 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1aiiA1 LYS 197 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1aiiA1 LYS 197 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1aiiA1 PHE 198 H 0.37 0.53 -0.18 -0.55 8.34 8.51 1aiiA1 PHE 198 HA 0.04 -0.10 0.36 -0.75 4.62 4.18 1aiiA1 PHE 198 HB2 0.18 0.42 0.12 -0.04 3.15 3.83 1aiiA1 PHE 198 HB3 0.05 -0.12 -0.08 -0.04 3.06 2.87 1aiiA1 PHE 198 HD2 -0.00 0.07 -0.11 -0.04 7.28 7.19 1aiiA1 PHE 198 HE2 -0.06 -0.02 -0.25 -0.04 7.38 7.02 1aiiA1 PHE 198 HZ -0.01 -0.05 -0.10 -0.04 7.32 7.12 1aiiA1 THR 199 H 0.32 1.24 -0.15 -0.55 8.28 9.14 1aiiA1 THR 199 HA 0.22 -0.08 0.33 -0.75 4.39 4.10 1aiiA1 THR 199 HB 0.16 0.16 0.13 -0.04 4.32 4.72 1aiiA1 THR 199 HG23 0.11 -0.05 -0.20 -0.04 1.22 1.04 1aiiA1 GLU 200 H 0.09 0.76 -0.09 -0.55 8.60 8.82 1aiiA1 GLU 200 HA 0.04 -0.02 0.35 -0.75 4.29 3.91 1aiiA1 GLU 200 HB2 0.03 -0.01 0.09 -0.04 2.09 2.17 1aiiA1 GLU 200 HB3 0.04 0.09 0.18 -0.04 1.99 2.26 1aiiA1 GLU 200 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.05 1aiiA1 GLU 200 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.21 1aiiA1 ILE 201 H 0.02 0.61 -0.13 -0.55 8.25 8.19 1aiiA1 ILE 201 HA 0.00 -0.02 0.51 -0.75 4.18 3.92 1aiiA1 ILE 201 HB -0.05 0.12 0.12 -0.04 1.89 2.04 1aiiA1 ILE 201 HG12 -0.03 -0.10 0.00 -0.04 1.49 1.33 1aiiA1 ILE 201 HG13 -0.02 0.02 0.03 -0.04 1.21 1.20 1aiiA1 ILE 201 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1aiiA1 ILE 201 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 1aiiA1 LEU 202 H 0.06 0.64 -0.02 -0.55 8.37 8.51 1aiiA1 LEU 202 HA 0.09 -0.02 0.45 -0.75 4.35 4.12 1aiiA1 LEU 202 HB2 0.11 0.41 0.15 -0.04 1.64 2.27 1aiiA1 LEU 202 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 1aiiA1 LEU 202 HG 0.20 -0.04 0.01 -0.04 1.64 1.77 1aiiA1 LEU 202 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.94 1aiiA1 LEU 202 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 1aiiA1 CYS 203 H 0.07 0.51 -0.26 -0.55 8.50 8.26 1aiiA1 CYS 203 HA 0.08 0.16 0.82 -0.75 4.58 4.89 1aiiA1 CYS 203 HB2 0.06 0.18 0.01 -0.04 2.97 3.18 1aiiA1 CYS 203 HB3 0.04 -0.09 -0.07 -0.04 2.97 2.81 1aiiA1 LEU 204 H 0.03 0.30 -0.10 -0.55 8.37 8.06 1aiiA1 LEU 204 HA 0.01 0.09 0.93 -0.75 4.35 4.62 1aiiA1 LEU 204 HB2 0.01 0.42 0.19 -0.04 1.64 2.22 1aiiA1 LEU 204 HB3 0.00 -0.13 0.01 -0.04 1.64 1.48 1aiiA1 LEU 204 HG -0.00 -0.03 -0.01 -0.04 1.64 1.56 1aiiA1 LEU 204 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.60 1aiiA1 LEU 204 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1aiiA1 ARG 205 H 0.02 0.44 0.10 -0.55 8.46 8.47 1aiiA1 ARG 205 HA -0.01 -0.01 0.66 -0.75 4.34 4.22 1aiiA1 ARG 205 HB2 -0.02 0.10 0.04 -0.04 1.90 1.98 1aiiA1 ARG 205 HB3 -0.03 -0.17 0.09 -0.04 1.80 1.65 1aiiA1 ARG 205 HG2 -0.01 0.15 0.15 -0.04 1.67 1.92 1aiiA1 ARG 205 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.54 1aiiA1 ARG 205 HD2 -0.02 -0.10 0.01 -0.04 3.22 3.07 1aiiA1 ARG 205 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.15 1aiiA1 SER 206 H -0.01 -0.02 0.17 -0.55 8.46 8.06 1aiiA1 SER 206 HA -0.01 0.26 0.46 -0.75 4.49 4.45 1aiiA1 SER 206 HB2 -0.02 0.13 0.13 -0.04 3.95 4.14 1aiiA1 SER 206 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1aiiA1 PHE 207 H 0.08 0.20 0.16 -0.55 8.34 8.24 1aiiA1 PHE 207 HA -0.08 0.10 0.43 -0.75 4.62 4.32 1aiiA1 PHE 207 HB2 -0.04 -0.02 0.19 -0.04 3.15 3.24 1aiiA1 PHE 207 HB3 -0.04 0.08 0.05 -0.04 3.06 3.11 1aiiA1 PHE 207 HD2 -0.04 -0.02 -0.05 -0.04 7.28 7.12 1aiiA1 PHE 207 HE2 -0.03 0.05 -0.06 -0.04 7.38 7.30 1aiiA1 PHE 207 HZ -0.05 0.18 0.00 -0.04 7.32 7.41 1aiiA1 PRO 208 HA -0.00 0.10 0.44 -0.51 4.44 4.47 1aiiA1 PRO 208 HB2 0.00 0.05 -0.09 -0.04 2.28 2.20 1aiiA1 PRO 208 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1aiiA1 PRO 208 HG2 0.01 0.12 0.04 -0.04 2.03 2.16 1aiiA1 PRO 208 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1aiiA1 PRO 208 HD2 0.03 0.07 -0.03 -0.04 3.68 3.71 1aiiA1 PRO 208 HD3 0.11 0.10 0.19 -0.04 3.65 4.01 1aiiA1 GLN 209 H -0.01 0.19 -0.39 -0.55 8.47 7.71 1aiiA1 GLN 209 HA -0.05 -0.05 0.43 -0.75 4.36 3.94 1aiiA1 GLN 209 HB2 -0.03 0.05 0.12 -0.04 2.15 2.26 1aiiA1 GLN 209 HB3 -0.04 0.19 0.11 -0.04 2.02 2.24 1aiiA1 GLN 209 HG2 -0.03 0.00 0.03 -0.04 2.40 2.36 1aiiA1 GLN 209 HG3 -0.06 0.06 -0.13 -0.04 2.39 2.22 1aiiA1 GLN 209 HE21 -0.03 0.19 0.09 -0.04 6.97 7.18 1aiiA1 GLN 209 HE22 -0.05 0.07 -0.17 -0.04 7.69 7.50 1aiiA1 LEU 210 H -0.12 0.70 -0.12 -0.55 8.37 8.28 1aiiA1 LEU 210 HA -0.42 -0.05 0.35 -0.75 4.35 3.48 1aiiA1 LEU 210 HB2 -0.28 0.20 0.12 -0.04 1.64 1.65 1aiiA1 LEU 210 HB3 -0.89 -0.07 -0.03 -0.04 1.64 0.60 1aiiA1 LEU 210 HG -0.09 -0.01 -0.13 -0.04 1.64 1.38 1aiiA1 LEU 210 HD13 0.04 0.02 -0.07 -0.04 0.93 0.89 1aiiA1 LEU 210 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.62 1aiiA1 LYS 211 H -0.22 0.51 -0.26 -0.55 8.42 7.90 1aiiA1 LYS 211 HA -0.23 0.02 0.37 -0.75 4.32 3.73 1aiiA1 LYS 211 HB2 -0.08 0.11 0.16 -0.04 1.87 2.02 1aiiA1 LYS 211 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 1aiiA1 LYS 211 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.29 1aiiA1 LYS 211 HG3 -0.12 0.06 -0.05 -0.04 1.46 1.31 1aiiA1 LYS 211 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 1aiiA1 LYS 211 HD3 -0.01 0.05 0.04 -0.04 1.68 1.73 1aiiA1 LYS 211 HE2 -0.02 0.28 -0.05 -0.04 2.99 3.16 1aiiA1 LYS 211 HE3 0.02 -0.15 -0.66 -0.04 2.99 2.15 1aiiA1 LEU 212 H -0.12 0.42 -0.25 -0.55 8.37 7.87 1aiiA1 LEU 212 HA -0.03 0.02 0.43 -0.75 4.35 4.02 1aiiA1 LEU 212 HB2 -0.05 0.15 0.17 -0.04 1.64 1.87 1aiiA1 LEU 212 HB3 -0.06 0.06 0.08 -0.04 1.64 1.69 1aiiA1 LEU 212 HG -0.02 -0.04 -0.01 -0.04 1.64 1.53 1aiiA1 LEU 212 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1aiiA1 LEU 212 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 1aiiA1 THR 213 H -0.18 0.47 -0.15 -0.55 8.28 7.87 1aiiA1 THR 213 HA -0.01 0.03 0.44 -0.75 4.39 4.10 1aiiA1 THR 213 HB -0.30 0.14 0.14 -0.04 4.32 4.25 1aiiA1 THR 213 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 1aiiA1 PHE 214 H -0.25 0.77 -0.09 -0.55 8.34 8.22 1aiiA1 PHE 214 HA 0.04 -0.04 0.48 -0.75 4.62 4.35 1aiiA1 PHE 214 HB2 -0.01 0.18 0.14 -0.04 3.15 3.41 1aiiA1 PHE 214 HB3 0.00 -0.15 0.10 -0.04 3.06 2.97 1aiiA1 PHE 214 HD2 -0.07 -0.04 -0.08 -0.04 7.28 7.05 1aiiA1 PHE 214 HE2 -0.13 0.03 -0.04 -0.04 7.38 7.20 1aiiA1 PHE 214 HZ -0.10 0.06 -0.07 -0.04 7.32 7.17 1aiiA1 ASP 215 H 0.09 0.41 -0.33 -0.55 8.40 8.01 1aiiA1 ASP 215 HA 0.09 0.02 0.40 -0.75 4.63 4.37 1aiiA1 ASP 215 HB2 0.03 0.15 0.18 -0.04 2.71 3.02 1aiiA1 ASP 215 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.63 1aiiA1 GLU 216 H 0.06 0.55 -0.04 -0.55 8.60 8.63 1aiiA1 GLU 216 HA 0.01 0.02 0.45 -0.75 4.29 4.02 1aiiA1 GLU 216 HB2 0.04 0.14 0.10 -0.04 2.09 2.32 1aiiA1 GLU 216 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 1aiiA1 GLU 216 HG2 0.01 0.22 0.01 -0.04 2.34 2.54 1aiiA1 GLU 216 HG3 -0.00 -0.10 -0.15 -0.04 2.34 2.04 1aiiA1 TYR 217 H 0.22 0.63 -0.14 -0.55 8.29 8.45 1aiiA1 TYR 217 HA 0.02 0.00 0.41 -0.75 4.56 4.24 1aiiA1 TYR 217 HB2 0.10 0.06 0.14 -0.04 3.06 3.33 1aiiA1 TYR 217 HB3 0.09 0.04 0.19 -0.04 2.98 3.27 1aiiA1 TYR 217 HD2 0.04 0.05 -0.05 -0.04 7.15 7.15 1aiiA1 TYR 217 HE2 0.12 -0.00 -0.27 -0.04 6.85 6.65 1aiiA1 ARG 218 H 0.15 0.49 -0.14 -0.55 8.46 8.41 1aiiA1 ARG 218 HA 0.02 0.28 0.42 -0.75 4.34 4.31 1aiiA1 ARG 218 HB2 0.09 -0.06 0.09 -0.04 1.90 1.98 1aiiA1 ARG 218 HB3 0.05 0.18 0.12 -0.04 1.80 2.10 1aiiA1 ARG 218 HG2 0.01 0.03 -0.22 -0.04 1.67 1.44 1aiiA1 ARG 218 HG3 0.02 -0.08 -0.18 -0.04 1.67 1.39 1aiiA1 ARG 218 HD2 0.04 -0.06 -0.07 -0.04 3.22 3.09 1aiiA1 ARG 218 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17 1aiiA1 ASN 219 H -0.02 0.34 -0.28 -0.55 8.53 8.02 1aiiA1 ASN 219 HA -0.05 0.03 0.45 -0.75 4.76 4.43 1aiiA1 ASN 219 HB2 -0.04 0.14 0.15 -0.04 2.88 3.08 1aiiA1 ASN 219 HB3 -0.05 -0.04 -0.00 -0.04 2.79 2.66 1aiiA1 ASN 219 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 1aiiA1 ASN 219 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 1aiiA1 ILE 220 H -0.17 0.37 -0.12 -0.55 8.25 7.77 1aiiA1 ILE 220 HA -0.21 0.06 0.59 -0.75 4.18 3.86 1aiiA1 ILE 220 HB -0.35 0.08 0.17 -0.04 1.89 1.75 1aiiA1 ILE 220 HG12 -0.15 -0.04 0.00 -0.04 1.49 1.27 1aiiA1 ILE 220 HG13 -0.12 0.03 0.02 -0.04 1.21 1.10 1aiiA1 ILE 220 HG23 -0.57 -0.02 -0.14 -0.04 0.93 0.16 1aiiA1 ILE 220 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.62 1aiiA1 SER 221 H -0.40 0.61 0.08 -0.55 8.46 8.20 1aiiA1 SER 221 HA -0.31 0.17 0.73 -0.75 4.49 4.33 1aiiA1 SER 221 HB2 -0.05 -0.05 0.05 -0.04 3.95 3.86 1aiiA1 SER 221 HB3 -0.74 -0.03 0.07 -0.04 3.93 3.19 1aiiA1 GLN 222 H -0.12 0.47 -0.14 -0.55 8.47 8.13 1aiiA1 GLN 222 HA -0.04 0.05 0.31 -0.75 4.36 3.93 1aiiA1 GLN 222 HB2 -0.02 0.23 -0.03 -0.04 2.15 2.29 1aiiA1 GLN 222 HB3 -0.01 -0.09 0.21 -0.04 2.02 2.08 1aiiA1 GLN 222 HG2 -0.07 0.08 -0.26 -0.04 2.40 2.11 1aiiA1 GLN 222 HG3 -0.03 -0.06 -0.04 -0.04 2.39 2.22 1aiiA1 GLN 222 HE21 -0.05 -0.09 0.06 -0.04 6.97 6.85 1aiiA1 GLN 222 HE22 -0.07 0.18 -0.05 -0.04 7.69 7.70 1aiiA1 LYS 223 H -0.04 0.17 -0.26 -0.55 8.42 7.74 1aiiA1 LYS 223 HA 0.03 0.06 0.53 -0.75 4.32 4.20 1aiiA1 LYS 223 HB2 0.06 -0.13 0.08 -0.04 1.87 1.84 1aiiA1 LYS 223 HB3 0.04 0.19 -0.29 -0.04 1.79 1.69 1aiiA1 LYS 223 HG2 0.08 0.14 -0.24 -0.04 1.46 1.40 1aiiA1 LYS 223 HG3 0.18 -0.03 -0.34 -0.04 1.46 1.22 1aiiA1 LYS 223 HD2 0.13 -0.07 -0.19 -0.04 1.69 1.53 1aiiA1 LYS 223 HD3 0.07 -0.06 -0.12 -0.04 1.68 1.54 1aiiA1 LYS 223 HE2 0.06 0.02 -0.08 -0.04 2.99 2.95 1aiiA1 LYS 223 HE3 0.10 0.08 -0.07 -0.04 2.99 3.06 1aiiA1 ASP 224 H 0.05 0.13 0.12 -0.55 8.40 8.16 1aiiA1 ASP 224 HA 0.11 0.18 0.61 -0.75 4.63 4.78 1aiiA1 ASP 224 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 1aiiA1 ASP 224 HB3 0.01 -0.13 0.09 -0.04 2.70 2.63 1aiiA1 ILE 225 H -0.00 0.24 0.18 -0.55 8.25 8.11 1aiiA1 ILE 225 HA -0.27 0.11 0.35 -0.75 4.18 3.62 1aiiA1 ILE 225 HB -0.42 0.06 0.14 -0.04 1.89 1.63 1aiiA1 ILE 225 HG12 -0.64 0.05 -0.03 -0.04 1.49 0.83 1aiiA1 ILE 225 HG13 -0.35 -0.02 -0.13 -0.04 1.21 0.66 1aiiA1 ILE 225 HG23 -0.87 0.01 0.02 -0.04 0.93 0.05 1aiiA1 ILE 225 HD13 -0.58 0.01 0.00 -0.04 0.88 0.27 1aiiA1 VAL 226 H -0.13 0.06 -0.29 -0.55 8.24 7.33 1aiiA1 VAL 226 HA -0.12 0.09 0.36 -0.75 4.13 3.70 1aiiA1 VAL 226 HB -0.06 -0.05 0.03 -0.04 2.12 2.00 1aiiA1 VAL 226 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 1aiiA1 VAL 226 HG23 -0.13 0.02 -0.01 -0.04 0.95 0.79 1aiiA1 ASP 227 H 0.00 0.15 -0.22 -0.55 8.40 7.78 1aiiA1 ASP 227 HA -0.00 0.07 0.41 -0.75 4.63 4.35 1aiiA1 ASP 227 HB2 0.05 0.09 0.09 -0.04 2.71 2.90 1aiiA1 ASP 227 HB3 0.04 0.06 -0.03 -0.04 2.70 2.73 1aiiA1 SER 228 H 0.07 0.31 -0.28 -0.55 8.46 8.01 1aiiA1 SER 228 HA 0.08 0.10 0.45 -0.75 4.49 4.36 1aiiA1 SER 228 HB2 0.11 0.06 0.08 -0.04 3.95 4.16 1aiiA1 SER 228 HB3 0.22 -0.02 -0.01 -0.04 3.93 4.08 1aiiA1 ILE 229 H -0.05 0.54 -0.10 -0.55 8.25 8.10 1aiiA1 ILE 229 HA -0.23 0.02 0.37 -0.75 4.18 3.59 1aiiA1 ILE 229 HB -0.11 0.08 0.10 -0.04 1.89 1.91 1aiiA1 ILE 229 HG12 -0.12 -0.02 -0.04 -0.04 1.49 1.27 1aiiA1 ILE 229 HG13 -0.02 0.05 0.00 -0.04 1.21 1.20 1aiiA1 ILE 229 HG23 -0.18 -0.02 -0.17 -0.04 0.93 0.51 1aiiA1 ILE 229 HD13 -0.14 -0.03 -0.21 -0.04 0.88 0.45 1aiiA1 LYS 230 H -0.05 0.44 -0.25 -0.55 8.42 8.00 1aiiA1 LYS 230 HA -0.06 0.02 0.43 -0.75 4.32 3.96 1aiiA1 LYS 230 HB2 -0.03 0.10 0.15 -0.04 1.87 2.04 1aiiA1 LYS 230 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.68 1aiiA1 LYS 230 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1aiiA1 LYS 230 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.35 1aiiA1 LYS 230 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 1aiiA1 LYS 230 HD3 -0.03 0.12 -0.07 -0.04 1.68 1.65 1aiiA1 LYS 230 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 1aiiA1 LYS 230 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.83 1aiiA1 GLY 231 H -0.02 0.31 -0.25 -0.55 8.43 7.93 1aiiA1 GLY 231 HA2 -0.02 0.11 0.60 -0.51 4.01 4.19 1aiiA1 GLY 231 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1aiiA1 GLU 232 H -0.07 0.31 -0.24 -0.55 8.60 8.06 1aiiA1 GLU 232 HA -0.03 0.14 0.69 -0.75 4.29 4.34 1aiiA1 GLU 232 HB2 -0.23 -0.01 0.08 -0.04 2.09 1.89 1aiiA1 GLU 232 HB3 -0.15 -0.08 -0.06 -0.04 1.99 1.65 1aiiA1 GLU 232 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 1aiiA1 GLU 232 HG3 0.02 -0.16 -0.05 -0.04 2.34 2.11 1aiiA1 LEU 233 H -0.12 0.55 0.05 -0.55 8.37 8.31 1aiiA1 LEU 233 HA -0.02 0.15 0.89 -0.75 4.35 4.62 1aiiA1 LEU 233 HB2 -0.15 0.03 0.02 -0.04 1.64 1.50 1aiiA1 LEU 233 HB3 0.07 -0.17 0.09 -0.04 1.64 1.59 1aiiA1 LEU 233 HG -0.31 -0.05 -0.19 -0.04 1.64 1.05 1aiiA1 LEU 233 HD13 -0.57 -0.01 -0.07 -0.04 0.93 0.24 1aiiA1 LEU 233 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1aiiA1 SER 234 H 0.04 0.16 0.21 -0.55 8.46 8.32 1aiiA1 SER 234 HA -0.05 0.20 0.59 -0.75 4.49 4.47 1aiiA1 SER 234 HB2 -0.05 -0.08 0.12 -0.04 3.95 3.90 1aiiA1 SER 234 HB3 -0.03 0.25 -0.24 -0.04 3.93 3.86 1aiiA1 GLY 235 H -0.09 0.20 0.15 -0.55 8.43 8.14 1aiiA1 GLY 235 HA2 -0.26 0.11 0.37 -0.51 4.01 3.72 1aiiA1 GLY 235 HA3 -0.17 0.05 0.59 -0.51 4.01 3.97 1aiiA1 HIS 236 H -0.47 0.19 0.20 -0.55 8.41 7.79 1aiiA1 HIS 236 HA -0.26 0.09 0.43 -0.75 4.63 4.14 1aiiA1 HIS 236 HB2 -1.19 0.00 0.11 -0.04 3.26 2.15 1aiiA1 HIS 236 HB3 -1.60 0.06 0.06 -0.04 3.20 1.67 1aiiA1 HIS 236 HD2 -0.23 0.04 0.07 -0.04 6.97 6.81 1aiiA1 HIS 236 HE1 -0.08 0.04 0.01 -0.04 7.75 7.67 1aiiA1 PHE 237 H 0.13 0.13 -0.09 -0.55 8.34 7.96 1aiiA1 PHE 237 HA 0.27 0.09 0.39 -0.75 4.62 4.62 1aiiA1 PHE 237 HB2 0.13 -0.16 0.06 -0.04 3.15 3.13 1aiiA1 PHE 237 HB3 0.01 0.13 0.11 -0.04 3.06 3.27 1aiiA1 PHE 237 HD2 0.07 -0.04 -0.10 -0.04 7.28 7.17 1aiiA1 PHE 237 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 1aiiA1 PHE 237 HZ 0.08 0.39 -0.03 -0.04 7.32 7.71 1aiiA1 GLU 238 H -0.00 0.30 -0.43 -0.55 8.60 7.92 1aiiA1 GLU 238 HA -0.26 0.07 0.25 -0.75 4.29 3.61 1aiiA1 GLU 238 HB2 -0.08 -0.03 -0.29 -0.04 2.09 1.65 1aiiA1 GLU 238 HB3 -0.07 0.10 -0.17 -0.04 1.99 1.81 1aiiA1 GLU 238 HG2 -0.08 -0.07 -0.45 -0.04 2.34 1.71 1aiiA1 GLU 238 HG3 -0.10 0.10 -0.27 -0.04 2.34 2.02 1aiiA1 ASP 239 H -0.04 0.30 -0.29 -0.55 8.40 7.82 1aiiA1 ASP 239 HA 0.00 0.03 0.31 -0.75 4.63 4.22 1aiiA1 ASP 239 HB2 0.04 0.06 0.09 -0.04 2.71 2.87 1aiiA1 ASP 239 HB3 0.07 -0.02 -0.06 -0.04 2.70 2.66 1aiiA1 LEU 240 H 0.08 0.57 -0.21 -0.55 8.37 8.27 1aiiA1 LEU 240 HA 0.12 0.00 0.37 -0.75 4.35 4.09 1aiiA1 LEU 240 HB2 0.45 -0.04 0.07 -0.04 1.64 2.09 1aiiA1 LEU 240 HB3 0.18 0.10 0.17 -0.04 1.64 2.05 1aiiA1 LEU 240 HG 0.07 0.04 -0.24 -0.04 1.64 1.47 1aiiA1 LEU 240 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.92 1aiiA1 LEU 240 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.87 1aiiA1 LEU 241 H -0.20 0.58 -0.10 -0.55 8.37 8.10 1aiiA1 LEU 241 HA -0.09 0.04 0.34 -0.75 4.35 3.89 1aiiA1 LEU 241 HB2 -0.29 0.06 0.06 -0.04 1.64 1.44 1aiiA1 LEU 241 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.37 1aiiA1 LEU 241 HG -0.81 0.12 0.00 -0.04 1.64 0.91 1aiiA1 LEU 241 HD13 -0.38 0.00 -0.10 -0.04 0.93 0.40 1aiiA1 LEU 241 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.66 1aiiA1 LEU 242 H -0.09 0.59 -0.21 -0.55 8.37 8.12 1aiiA1 LEU 242 HA -0.10 -0.03 0.43 -0.75 4.35 3.90 1aiiA1 LEU 242 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 1aiiA1 LEU 242 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 1aiiA1 LEU 242 HG -0.09 0.12 -0.04 -0.04 1.64 1.59 1aiiA1 LEU 242 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1aiiA1 LEU 242 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1aiiA1 ALA 243 H -0.02 0.60 -0.20 -0.55 8.40 8.24 1aiiA1 ALA 243 HA -0.17 -0.04 0.36 -0.75 4.34 3.74 1aiiA1 ALA 243 HB3 -0.09 0.05 0.04 -0.04 1.41 1.37 1aiiA1 ILE 244 H -0.08 0.53 -0.16 -0.55 8.25 7.98 1aiiA1 ILE 244 HA -0.10 0.07 0.38 -0.75 4.18 3.78 1aiiA1 ILE 244 HB -0.02 0.06 0.12 -0.04 1.89 2.02 1aiiA1 ILE 244 HG12 0.05 0.04 0.01 -0.04 1.49 1.55 1aiiA1 ILE 244 HG13 -0.01 0.06 0.01 -0.04 1.21 1.23 1aiiA1 ILE 244 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1aiiA1 ILE 244 HD13 0.05 0.00 -0.17 -0.04 0.88 0.72 1aiiA1 VAL 245 H -0.10 0.52 -0.11 -0.55 8.24 8.00 1aiiA1 VAL 245 HA 0.07 0.01 0.35 -0.75 4.13 3.81 1aiiA1 VAL 245 HB -0.16 0.14 0.13 -0.04 2.12 2.19 1aiiA1 VAL 245 HG13 -0.29 -0.04 -0.13 -0.04 0.97 0.46 1aiiA1 VAL 245 HG23 -0.41 0.04 -0.01 -0.04 0.95 0.53 1aiiA1 ASN 246 H -0.12 0.64 -0.19 -0.55 8.53 8.32 1aiiA1 ASN 246 HA -0.03 -0.03 0.42 -0.75 4.76 4.38 1aiiA1 ASN 246 HB2 -0.08 0.12 0.13 -0.04 2.88 3.01 1aiiA1 ASN 246 HB3 0.11 -0.07 -0.03 -0.04 2.79 2.76 1aiiA1 ASN 246 HD21 0.08 -0.06 -0.08 -0.04 7.03 6.92 1aiiA1 ASN 246 HD22 0.18 -0.01 -0.12 -0.04 7.74 7.75 1aiiA1 CYS 247 H -0.28 0.68 -0.16 -0.55 8.50 8.19 1aiiA1 CYS 247 HA -0.08 -0.08 0.26 -0.75 4.58 3.93 1aiiA1 CYS 247 HB2 -0.21 0.16 0.12 -0.04 2.97 3.00 1aiiA1 CYS 247 HB3 0.08 -0.01 -0.00 -0.04 2.97 2.99 1aiiA1 VAL 248 H -0.38 0.54 -0.21 -0.55 8.24 7.64 1aiiA1 VAL 248 HA -1.19 -0.01 0.40 -0.75 4.13 2.58 1aiiA1 VAL 248 HB -0.09 0.10 0.15 -0.04 2.12 2.23 1aiiA1 VAL 248 HG13 -0.27 -0.02 -0.17 -0.04 0.97 0.47 1aiiA1 VAL 248 HG23 -0.76 0.01 0.01 -0.04 0.95 0.17 1aiiA1 ARG 249 H -0.08 0.41 -0.23 -0.55 8.46 8.01 1aiiA1 ARG 249 HA -0.01 0.04 0.58 -0.75 4.34 4.20 1aiiA1 ARG 249 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 1aiiA1 ARG 249 HB3 0.02 -0.07 0.00 -0.04 1.80 1.72 1aiiA1 ARG 249 HG2 0.06 -0.04 0.01 -0.04 1.67 1.66 1aiiA1 ARG 249 HG3 0.10 0.01 -0.03 -0.04 1.67 1.70 1aiiA1 ARG 249 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 1aiiA1 ARG 249 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1aiiA1 ASN 250 H -0.01 0.61 -0.17 -0.55 8.53 8.41 1aiiA1 ASN 250 HA 0.05 0.01 0.48 -0.75 4.76 4.54 1aiiA1 ASN 250 HB2 0.04 0.25 -0.43 -0.04 2.88 2.70 1aiiA1 ASN 250 HB3 0.06 -0.03 0.04 -0.04 2.79 2.81 1aiiA1 ASN 250 HD21 0.07 -0.02 -0.00 -0.04 7.03 7.04 1aiiA1 ASN 250 HD22 0.07 0.06 -0.02 -0.04 7.74 7.81 1aiiA1 THR 251 H 0.08 0.25 0.12 -0.55 8.28 8.19 1aiiA1 THR 251 HA 0.12 0.07 0.51 -0.75 4.39 4.33 1aiiA1 THR 251 HB 0.11 -0.02 0.18 -0.04 4.32 4.55 1aiiA1 THR 251 HG23 0.14 -0.00 -0.06 -0.04 1.22 1.26 1aiiA1 PRO 252 HA 0.09 0.05 0.39 -0.51 4.44 4.45 1aiiA1 PRO 252 HB2 0.05 0.08 -0.15 -0.04 2.28 2.22 1aiiA1 PRO 252 HB3 0.06 -0.02 -0.25 -0.04 2.02 1.77 1aiiA1 PRO 252 HG2 0.06 0.08 0.03 -0.04 2.03 2.16 1aiiA1 PRO 252 HG3 0.07 0.05 0.05 -0.04 2.03 2.15 1aiiA1 PRO 252 HD2 0.07 0.09 -0.00 -0.04 3.68 3.80 1aiiA1 PRO 252 HD3 0.09 0.14 0.18 -0.04 3.65 4.02 1aiiA1 ALA 253 H 0.06 0.22 -0.40 -0.55 8.40 7.73 1aiiA1 ALA 253 HA -0.16 0.02 0.46 -0.75 4.34 3.90 1aiiA1 ALA 253 HB3 -0.05 0.06 0.04 -0.04 1.41 1.41 1aiiA1 PHE 254 H 0.21 0.47 -0.19 -0.55 8.34 8.27 1aiiA1 PHE 254 HA 0.03 0.03 0.37 -0.75 4.62 4.29 1aiiA1 PHE 254 HB2 0.03 0.03 -0.04 -0.04 3.15 3.12 1aiiA1 PHE 254 HB3 0.04 0.21 0.16 -0.04 3.06 3.44 1aiiA1 PHE 254 HD2 0.05 0.01 -0.08 -0.04 7.28 7.22 1aiiA1 PHE 254 HE2 0.06 -0.00 -0.06 -0.04 7.38 7.34 1aiiA1 PHE 254 HZ 0.06 -0.04 -0.12 -0.04 7.32 7.18 1aiiA1 LEU 255 H 0.18 0.51 -0.10 -0.55 8.37 8.41 1aiiA1 LEU 255 HA -0.11 0.02 0.50 -0.75 4.35 4.00 1aiiA1 LEU 255 HB2 0.11 0.05 0.11 -0.04 1.64 1.86 1aiiA1 LEU 255 HB3 0.08 -0.05 -0.01 -0.04 1.64 1.62 1aiiA1 LEU 255 HG 0.34 0.09 -0.02 -0.04 1.64 2.00 1aiiA1 LEU 255 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 1aiiA1 LEU 255 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.93 1aiiA1 ALA 256 H 0.04 0.59 -0.17 -0.55 8.40 8.31 1aiiA1 ALA 256 HA 0.21 -0.01 0.38 -0.75 4.34 4.16 1aiiA1 ALA 256 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 1aiiA1 GLU 257 H -0.01 0.51 -0.33 -0.55 8.60 8.23 1aiiA1 GLU 257 HA 0.18 0.03 0.41 -0.75 4.29 4.15 1aiiA1 GLU 257 HB2 0.04 0.08 0.10 -0.04 2.09 2.26 1aiiA1 GLU 257 HB3 -0.06 0.13 0.09 -0.04 1.99 2.11 1aiiA1 GLU 257 HG2 0.05 -0.05 -0.12 -0.04 2.34 2.18 1aiiA1 GLU 257 HG3 0.15 -0.02 0.03 -0.04 2.34 2.46 1aiiA1 ARG 258 H -0.15 0.44 -0.26 -0.55 8.46 7.94 1aiiA1 ARG 258 HA -0.09 0.01 0.41 -0.75 4.34 3.91 1aiiA1 ARG 258 HB2 -0.14 0.12 0.13 -0.04 1.90 1.97 1aiiA1 ARG 258 HB3 -0.09 -0.10 -0.02 -0.04 1.80 1.56 1aiiA1 ARG 258 HG2 -0.67 0.16 0.04 -0.04 1.67 1.16 1aiiA1 ARG 258 HG3 -0.57 -0.02 -0.03 -0.04 1.67 1.01 1aiiA1 ARG 258 HD2 -0.12 -0.04 -0.01 -0.04 3.22 3.01 1aiiA1 ARG 258 HD3 -0.26 0.00 -0.04 -0.04 3.22 2.88 1aiiA1 LEU 259 H 0.07 0.53 -0.21 -0.55 8.37 8.22 1aiiA1 LEU 259 HA 0.04 -0.02 0.36 -0.75 4.35 3.97 1aiiA1 LEU 259 HB2 0.21 0.12 0.13 -0.04 1.64 2.06 1aiiA1 LEU 259 HB3 0.06 -0.04 -0.06 -0.04 1.64 1.57 1aiiA1 LEU 259 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 1aiiA1 LEU 259 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1aiiA1 LEU 259 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 1aiiA1 HIS 260 H 0.23 0.58 -0.18 -0.55 8.41 8.49 1aiiA1 HIS 260 HA 0.08 0.01 0.36 -0.75 4.63 4.32 1aiiA1 HIS 260 HB2 -0.64 0.04 0.10 -0.04 3.26 2.72 1aiiA1 HIS 260 HB3 -0.22 0.12 0.16 -0.04 3.20 3.23 1aiiA1 HIS 260 HD2 -0.90 -0.01 -0.03 -0.04 6.97 5.99 1aiiA1 HIS 260 HE1 -0.10 -0.02 -0.08 -0.04 7.75 7.51 1aiiA1 ARG 261 H 0.04 0.53 -0.17 -0.55 8.46 8.31 1aiiA1 ARG 261 HA -0.09 0.02 0.41 -0.75 4.34 3.93 1aiiA1 ARG 261 HB2 0.03 -0.03 0.07 -0.04 1.90 1.94 1aiiA1 ARG 261 HB3 0.01 0.12 0.14 -0.04 1.80 2.03 1aiiA1 ARG 261 HG2 -0.00 0.01 -0.31 -0.04 1.67 1.33 1aiiA1 ARG 261 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 1aiiA1 ARG 261 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1aiiA1 ARG 261 HD3 0.01 -0.07 -0.05 -0.04 3.22 3.07 1aiiA1 ALA 262 H -0.01 0.37 -0.31 -0.55 8.40 7.90 1aiiA1 ALA 262 HA -0.01 0.01 0.58 -0.75 4.34 4.17 1aiiA1 ALA 262 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1aiiA1 LEU 263 H -0.05 0.37 -0.29 -0.55 8.37 7.86 1aiiA1 LEU 263 HA -0.03 0.02 0.68 -0.75 4.35 4.27 1aiiA1 LEU 263 HB2 -0.00 0.11 0.06 -0.04 1.64 1.77 1aiiA1 LEU 263 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1aiiA1 LEU 263 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 1aiiA1 LEU 263 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.65 1aiiA1 LEU 263 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1aiiA1 LYS 264 H -0.12 0.24 -0.26 -0.55 8.42 7.72 1aiiA1 LYS 264 HA -0.06 0.20 0.83 -0.75 4.32 4.54 1aiiA1 LYS 264 HB2 -0.22 0.03 -0.16 -0.04 1.87 1.49 1aiiA1 LYS 264 HB3 -0.17 -0.01 0.02 -0.04 1.79 1.59 1aiiA1 LYS 264 HG2 -0.07 -0.00 -0.00 -0.04 1.46 1.35 1aiiA1 LYS 264 HG3 -0.05 -0.17 0.10 -0.04 1.46 1.31 1aiiA1 LYS 264 HD2 -0.04 0.08 0.09 -0.04 1.69 1.77 1aiiA1 LYS 264 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1aiiA1 LYS 264 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1aiiA1 LYS 264 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1aiiA1 GLY 265 H -0.04 0.11 0.10 -0.55 8.43 8.05 1aiiA1 GLY 265 HA2 -0.02 0.00 0.30 -0.51 4.01 3.79 1aiiA1 GLY 265 HA3 -0.02 0.09 0.65 -0.51 4.01 4.22 1aiiA1 ILE 266 H -0.01 0.13 0.18 -0.55 8.25 8.00 1aiiA1 ILE 266 HA -0.00 0.02 0.41 -0.75 4.18 3.85 1aiiA1 ILE 266 HB 0.00 0.03 0.15 -0.04 1.89 2.03 1aiiA1 ILE 266 HG12 0.00 0.01 0.07 -0.04 1.49 1.53 1aiiA1 ILE 266 HG13 -0.00 -0.05 0.11 -0.04 1.21 1.23 1aiiA1 ILE 266 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 1aiiA1 ILE 266 HD13 0.00 0.00 0.05 -0.04 0.88 0.89 1aiiA1 GLY 267 H -0.01 0.29 -0.37 -0.55 8.43 7.79 1aiiA1 GLY 267 HA2 -0.01 0.06 0.27 -0.51 4.01 3.83 1aiiA1 GLY 267 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1aiiA1 THR 268 H -0.01 0.08 0.10 -0.55 8.28 7.89 1aiiA1 THR 268 HA -0.02 0.38 0.53 -0.75 4.39 4.52 1aiiA1 THR 268 HB -0.05 -0.15 0.10 -0.04 4.32 4.18 1aiiA1 THR 268 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1aiiA1 ASP 269 H -0.01 0.81 0.29 -0.55 8.40 8.95 1aiiA1 ASP 269 HA 0.05 0.09 0.79 -0.75 4.63 4.81 1aiiA1 ASP 269 HB2 0.03 0.16 0.11 -0.04 2.71 2.97 1aiiA1 ASP 269 HB3 0.02 0.03 0.32 -0.04 2.70 3.03 1aiiA1 GLU 270 H -0.11 0.35 -0.03 -0.55 8.60 8.26 1aiiA1 GLU 270 HA -0.06 0.09 0.40 -0.75 4.29 3.97 1aiiA1 GLU 270 HB2 -0.68 0.02 0.09 -0.04 2.09 1.48 1aiiA1 GLU 270 HB3 -0.56 -0.02 0.02 -0.04 1.99 1.39 1aiiA1 GLU 270 HG2 -1.10 -0.07 0.02 -0.04 2.34 1.16 1aiiA1 GLU 270 HG3 -0.21 0.05 -0.06 -0.04 2.34 2.08 1aiiA1 PHE 271 H 0.16 0.13 -0.18 -0.55 8.34 7.90 1aiiA1 PHE 271 HA 0.03 0.10 0.40 -0.75 4.62 4.39 1aiiA1 PHE 271 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1aiiA1 PHE 271 HB3 -0.01 0.07 -0.03 -0.04 3.06 3.06 1aiiA1 PHE 271 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 1aiiA1 PHE 271 HE2 -0.17 0.03 -0.03 -0.04 7.38 7.17 1aiiA1 PHE 271 HZ -0.23 0.02 -0.05 -0.04 7.32 7.02 1aiiA1 THR 272 H 0.13 0.15 -0.22 -0.55 8.28 7.79 1aiiA1 THR 272 HA 0.09 0.07 0.43 -0.75 4.39 4.23 1aiiA1 THR 272 HB 0.05 0.13 0.10 -0.04 4.32 4.56 1aiiA1 THR 272 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 1aiiA1 LEU 273 H 0.04 0.43 -0.14 -0.55 8.37 8.15 1aiiA1 LEU 273 HA 0.02 0.03 0.38 -0.75 4.35 4.03 1aiiA1 LEU 273 HB2 0.01 0.10 0.04 -0.04 1.64 1.76 1aiiA1 LEU 273 HB3 0.04 0.02 0.11 -0.04 1.64 1.78 1aiiA1 LEU 273 HG -0.05 -0.03 -0.18 -0.04 1.64 1.34 1aiiA1 LEU 273 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 1aiiA1 LEU 273 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 1aiiA1 ASN 274 H 0.05 0.59 -0.19 -0.55 8.53 8.44 1aiiA1 ASN 274 HA 0.06 0.01 0.32 -0.75 4.76 4.40 1aiiA1 ASN 274 HB2 0.09 0.09 0.07 -0.04 2.88 3.09 1aiiA1 ASN 274 HB3 0.14 -0.01 -0.10 -0.04 2.79 2.78 1aiiA1 ASN 274 HD21 0.10 -0.06 -0.04 -0.04 7.03 6.99 1aiiA1 ASN 274 HD22 0.01 0.00 -0.14 -0.04 7.74 7.57 1aiiA1 ARG 275 H 0.15 0.46 -0.20 -0.55 8.46 8.32 1aiiA1 ARG 275 HA 0.45 0.02 0.39 -0.75 4.34 4.45 1aiiA1 ARG 275 HB2 0.12 0.07 0.11 -0.04 1.90 2.17 1aiiA1 ARG 275 HB3 0.11 0.04 0.13 -0.04 1.80 2.04 1aiiA1 ARG 275 HG2 0.13 -0.01 -0.25 -0.04 1.67 1.50 1aiiA1 ARG 275 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 1aiiA1 ARG 275 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.11 1aiiA1 ARG 275 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1aiiA1 ILE 276 H 0.10 0.64 -0.11 -0.55 8.25 8.33 1aiiA1 ILE 276 HA 0.11 0.02 0.40 -0.75 4.18 3.95 1aiiA1 ILE 276 HB 0.05 0.07 0.05 -0.04 1.89 2.02 1aiiA1 ILE 276 HG12 0.08 -0.03 -0.05 -0.04 1.49 1.44 1aiiA1 ILE 276 HG13 0.07 0.08 0.02 -0.04 1.21 1.35 1aiiA1 ILE 276 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 1aiiA1 ILE 276 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 1aiiA1 MET 277 H 0.04 0.66 -0.06 -0.55 8.47 8.56 1aiiA1 MET 277 HA 0.01 -0.01 0.32 -0.75 4.52 4.08 1aiiA1 MET 277 HB2 -0.02 0.04 0.10 -0.04 2.15 2.24 1aiiA1 MET 277 HB3 -0.04 -0.02 -0.03 -0.04 2.03 1.90 1aiiA1 MET 277 HG2 -0.02 0.20 0.10 -0.04 2.63 2.87 1aiiA1 MET 277 HG3 -0.08 -0.07 -0.03 -0.04 2.56 2.35 1aiiA1 MET 277 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.93 1aiiA1 VAL 278 H 0.03 0.55 -0.17 -0.55 8.24 8.11 1aiiA1 VAL 278 HA -0.06 0.06 0.48 -0.75 4.13 3.85 1aiiA1 VAL 278 HB -0.10 0.12 0.12 -0.04 2.12 2.21 1aiiA1 VAL 278 HG13 -0.44 -0.00 -0.24 -0.04 0.97 0.24 1aiiA1 VAL 278 HG23 -0.13 -0.02 -0.02 -0.04 0.95 0.74 1aiiA1 SER 279 H 0.17 0.65 0.04 -0.55 8.46 8.77 1aiiA1 SER 279 HA 0.13 0.02 0.44 -0.75 4.49 4.33 1aiiA1 SER 279 HB2 0.25 -0.08 0.09 -0.04 3.95 4.17 1aiiA1 SER 279 HB3 0.39 -0.01 0.13 -0.04 3.93 4.40 1aiiA1 ARG 280 H 0.09 0.56 -0.29 -0.55 8.46 8.27 1aiiA1 ARG 280 HA 0.11 0.14 0.94 -0.75 4.34 4.77 1aiiA1 ARG 280 HB2 0.07 0.16 0.00 -0.04 1.90 2.09 1aiiA1 ARG 280 HB3 0.08 -0.26 0.09 -0.04 1.80 1.66 1aiiA1 ARG 280 HG2 0.11 0.15 0.00 -0.04 1.67 1.89 1aiiA1 ARG 280 HG3 0.10 -0.05 -0.05 -0.04 1.67 1.62 1aiiA1 ARG 280 HD2 0.14 0.13 -0.39 -0.04 3.22 3.06 1aiiA1 ARG 280 HD3 0.14 0.04 -0.16 -0.04 3.22 3.20 1aiiA1 SER 281 H 0.04 0.48 -0.18 -0.55 8.46 8.25 1aiiA1 SER 281 HA 0.02 -0.01 0.46 -0.75 4.49 4.21 1aiiA1 SER 281 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 1aiiA1 SER 281 HB3 -0.01 0.25 0.25 -0.04 3.93 4.39 1aiiA1 GLU 282 H 0.06 0.25 -0.23 -0.55 8.60 8.13 1aiiA1 GLU 282 HA 0.04 0.21 0.98 -0.75 4.29 4.76 1aiiA1 GLU 282 HB2 0.07 0.11 0.16 -0.04 2.09 2.39 1aiiA1 GLU 282 HB3 0.05 -0.03 0.29 -0.04 1.99 2.25 1aiiA1 GLU 282 HG2 0.01 0.31 0.02 -0.04 2.34 2.64 1aiiA1 GLU 282 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1aiiA1 ILE 283 H 0.06 0.36 -0.29 -0.55 8.25 7.83 1aiiA1 ILE 283 HA 0.03 0.04 1.08 -0.75 4.18 4.57 1aiiA1 ILE 283 HB 0.08 -0.03 0.21 -0.04 1.89 2.10 1aiiA1 ILE 283 HG12 0.08 -0.01 -0.29 -0.04 1.49 1.24 1aiiA1 ILE 283 HG13 0.13 -0.10 -0.26 -0.04 1.21 0.94 1aiiA1 ILE 283 HG23 0.01 0.00 -0.10 -0.04 0.93 0.81 1aiiA1 ILE 283 HD13 0.20 0.05 0.04 -0.04 0.88 1.13 1aiiA1 ASP 284 H 0.06 0.29 0.20 -0.55 8.40 8.39 1aiiA1 ASP 284 HA 0.04 0.22 0.71 -0.75 4.63 4.85 1aiiA1 ASP 284 HB2 0.05 -0.10 0.22 -0.04 2.71 2.84 1aiiA1 ASP 284 HB3 0.03 0.07 -0.10 -0.04 2.70 2.67 1aiiA1 LEU 285 H 0.04 0.37 0.14 -0.55 8.37 8.38 1aiiA1 LEU 285 HA 0.04 -0.02 0.40 -0.75 4.35 4.02 1aiiA1 LEU 285 HB2 0.03 0.04 -0.14 -0.04 1.64 1.53 1aiiA1 LEU 285 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 1aiiA1 LEU 285 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 1aiiA1 LEU 285 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1aiiA1 LEU 285 HD23 0.00 0.07 -0.05 -0.04 0.89 0.87 1aiiA1 LEU 286 H 0.04 0.59 -0.19 -0.55 8.37 8.26 1aiiA1 LEU 286 HA 0.03 0.10 0.37 -0.75 4.35 4.10 1aiiA1 LEU 286 HB2 0.04 0.09 0.05 -0.04 1.64 1.77 1aiiA1 LEU 286 HB3 0.03 -0.06 -0.08 -0.04 1.64 1.49 1aiiA1 LEU 286 HG 0.03 0.09 -0.38 -0.04 1.64 1.34 1aiiA1 LEU 286 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1aiiA1 LEU 286 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1aiiA1 ASP 287 H 0.04 0.28 -0.11 -0.55 8.40 8.07 1aiiA1 ASP 287 HA 0.04 0.06 0.53 -0.75 4.63 4.51 1aiiA1 ASP 287 HB2 0.05 0.12 0.18 -0.04 2.71 3.02 1aiiA1 ASP 287 HB3 0.05 -0.05 0.05 -0.04 2.70 2.71 1aiiA1 ILE 288 H 0.05 0.47 -0.12 -0.55 8.25 8.09 1aiiA1 ILE 288 HA 0.06 0.04 0.39 -0.75 4.18 3.92 1aiiA1 ILE 288 HB 0.05 0.14 0.16 -0.04 1.89 2.20 1aiiA1 ILE 288 HG12 0.07 0.02 0.07 -0.04 1.49 1.62 1aiiA1 ILE 288 HG13 0.06 0.05 0.01 -0.04 1.21 1.29 1aiiA1 ILE 288 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1aiiA1 ILE 288 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1aiiA1 ARG 289 H 0.04 0.72 -0.10 -0.55 8.46 8.57 1aiiA1 ARG 289 HA 0.05 -0.07 0.41 -0.75 4.34 3.97 1aiiA1 ARG 289 HB2 0.03 0.22 0.20 -0.04 1.90 2.31 1aiiA1 ARG 289 HB3 0.04 -0.10 -0.05 -0.04 1.80 1.65 1aiiA1 ARG 289 HG2 -0.01 -0.23 0.08 -0.04 1.67 1.46 1aiiA1 ARG 289 HG3 -0.00 0.04 0.08 -0.04 1.67 1.75 1aiiA1 ARG 289 HD2 0.02 0.16 0.06 -0.04 3.22 3.43 1aiiA1 ARG 289 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1aiiA1 THR 290 H 0.05 0.46 -0.24 -0.55 8.28 8.00 1aiiA1 THR 290 HA 0.06 -0.01 0.43 -0.75 4.39 4.13 1aiiA1 THR 290 HB 0.04 0.10 0.16 -0.04 4.32 4.59 1aiiA1 THR 290 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 1aiiA1 GLU 291 H 0.05 0.57 -0.12 -0.55 8.60 8.55 1aiiA1 GLU 291 HA 0.03 0.03 0.44 -0.75 4.29 4.03 1aiiA1 GLU 291 HB2 -0.03 0.12 0.03 -0.04 2.09 2.17 1aiiA1 GLU 291 HB3 -0.28 -0.05 -0.02 -0.04 1.99 1.60 1aiiA1 GLU 291 HG2 0.03 0.21 0.03 -0.04 2.34 2.56 1aiiA1 GLU 291 HG3 0.00 -0.18 -0.20 -0.04 2.34 1.92 1aiiA1 PHE 292 H 0.16 0.67 -0.08 -0.55 8.34 8.55 1aiiA1 PHE 292 HA 0.04 -0.00 0.36 -0.75 4.62 4.26 1aiiA1 PHE 292 HB2 0.04 0.06 0.14 -0.04 3.15 3.35 1aiiA1 PHE 292 HB3 0.04 0.02 0.17 -0.04 3.06 3.25 1aiiA1 PHE 292 HD2 0.05 0.08 -0.14 -0.04 7.28 7.22 1aiiA1 PHE 292 HE2 -0.10 0.02 -0.24 -0.04 7.38 7.02 1aiiA1 PHE 292 HZ 0.06 0.03 -0.10 -0.04 7.32 7.26 1aiiA1 LYS 293 H 0.20 0.47 -0.20 -0.55 8.42 8.33 1aiiA1 LYS 293 HA 0.12 0.16 0.42 -0.75 4.32 4.26 1aiiA1 LYS 293 HB2 0.14 -0.08 0.05 -0.04 1.87 1.94 1aiiA1 LYS 293 HB3 0.08 0.10 0.03 -0.04 1.79 1.96 1aiiA1 LYS 293 HG2 0.07 0.01 -0.16 -0.04 1.46 1.34 1aiiA1 LYS 293 HG3 0.13 -0.11 -0.39 -0.04 1.46 1.04 1aiiA1 LYS 293 HD2 0.07 -0.14 -0.06 -0.04 1.69 1.52 1aiiA1 LYS 293 HD3 0.06 0.05 -0.09 -0.04 1.68 1.65 1aiiA1 LYS 293 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 1aiiA1 LYS 293 HE3 0.06 0.05 -0.12 -0.04 2.99 2.94 1aiiA1 LYS 294 H 0.05 0.45 -0.16 -0.55 8.42 8.20 1aiiA1 LYS 294 HA -0.00 0.00 0.41 -0.75 4.32 3.98 1aiiA1 LYS 294 HB2 0.06 0.15 0.17 -0.04 1.87 2.21 1aiiA1 LYS 294 HB3 0.17 0.01 0.14 -0.04 1.79 2.07 1aiiA1 LYS 294 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 1aiiA1 LYS 294 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 1aiiA1 LYS 294 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.70 1aiiA1 LYS 294 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.55 1aiiA1 LYS 294 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1aiiA1 LYS 294 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 1aiiA1 HIS 295 H 0.04 0.61 -0.07 -0.55 8.41 8.45 1aiiA1 HIS 295 HA -0.34 0.05 0.51 -0.75 4.63 4.10 1aiiA1 HIS 295 HB2 -1.06 0.07 0.11 -0.04 3.26 2.34 1aiiA1 HIS 295 HB3 -1.32 -0.05 -0.07 -0.04 3.20 1.73 1aiiA1 HIS 295 HD2 -0.28 -0.02 -0.04 -0.04 6.97 6.59 1aiiA1 HIS 295 HE1 -0.07 -0.05 -0.01 -0.04 7.75 7.57 1aiiA1 TYR 296 H -0.41 0.55 0.03 -0.55 8.29 7.91 1aiiA1 TYR 296 HA -0.23 0.16 0.87 -0.75 4.56 4.61 1aiiA1 TYR 296 HB2 -0.96 0.11 0.09 -0.04 3.06 2.26 1aiiA1 TYR 296 HB3 -0.77 -0.05 0.06 -0.04 2.98 2.18 1aiiA1 TYR 296 HD2 -1.07 0.06 0.00 -0.04 7.15 6.10 1aiiA1 TYR 296 HE2 -0.55 -0.02 -0.14 -0.04 6.85 6.10 1aiiA1 GLY 297 H -0.06 0.53 0.01 -0.55 8.43 8.36 1aiiA1 GLY 297 HA2 0.04 0.05 0.32 -0.51 4.01 3.92 1aiiA1 GLY 297 HA3 0.09 0.10 0.60 -0.51 4.01 4.29 1aiiA1 TYR 298 H -0.08 0.26 -0.12 -0.55 8.29 7.79 1aiiA1 TYR 298 HA 0.12 0.08 0.59 -0.75 4.56 4.59 1aiiA1 TYR 298 HB2 0.14 -0.09 0.04 -0.04 3.06 3.11 1aiiA1 TYR 298 HB3 0.11 0.13 -0.11 -0.04 2.98 3.08 1aiiA1 TYR 298 HD2 0.19 0.08 -0.25 -0.04 7.15 7.13 1aiiA1 TYR 298 HE2 0.21 0.01 -0.07 -0.04 6.85 6.95 1aiiA1 SER 299 H 0.25 0.12 0.11 -0.55 8.46 8.40 1aiiA1 SER 299 HA 0.21 0.19 0.59 -0.75 4.49 4.73 1aiiA1 SER 299 HB2 0.10 -0.06 0.22 -0.04 3.95 4.16 1aiiA1 SER 299 HB3 0.12 0.32 0.17 -0.04 3.93 4.50 1aiiA1 LEU 300 H -0.05 0.23 0.19 -0.55 8.37 8.20 1aiiA1 LEU 300 HA -0.95 0.14 0.40 -0.75 4.35 3.18 1aiiA1 LEU 300 HB2 -0.59 0.05 0.11 -0.04 1.64 1.18 1aiiA1 LEU 300 HB3 -0.17 0.02 0.13 -0.04 1.64 1.58 1aiiA1 LEU 300 HG -0.22 0.01 -0.16 -0.04 1.64 1.22 1aiiA1 LEU 300 HD13 -0.56 -0.00 -0.02 -0.04 0.93 0.31 1aiiA1 LEU 300 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.68 1aiiA1 TYR 301 H 0.10 0.06 -0.10 -0.55 8.29 7.79 1aiiA1 TYR 301 HA -0.06 0.13 0.38 -0.75 4.56 4.25 1aiiA1 TYR 301 HB2 -0.03 0.29 0.14 -0.04 3.06 3.41 1aiiA1 TYR 301 HB3 -0.00 -0.15 0.09 -0.04 2.98 2.87 1aiiA1 TYR 301 HD2 -0.02 0.04 -0.21 -0.04 7.15 6.92 1aiiA1 TYR 301 HE2 -0.02 0.06 -0.12 -0.04 6.85 6.73 1aiiA1 SER 302 H 0.22 0.05 -0.22 -0.55 8.46 7.97 1aiiA1 SER 302 HA 0.10 0.08 0.42 -0.75 4.49 4.33 1aiiA1 SER 302 HB2 0.10 0.06 0.04 -0.04 3.95 4.11 1aiiA1 SER 302 HB3 0.17 -0.03 0.07 -0.04 3.93 4.10 1aiiA1 ALA 303 H 0.12 0.30 -0.48 -0.55 8.40 7.80 1aiiA1 ALA 303 HA 0.13 0.06 0.38 -0.75 4.34 4.16 1aiiA1 ALA 303 HB3 0.23 0.04 0.02 -0.04 1.41 1.66 1aiiA1 ILE 304 H -0.09 0.53 -0.15 -0.55 8.25 7.98 1aiiA1 ILE 304 HA -0.09 0.02 0.38 -0.75 4.18 3.73 1aiiA1 ILE 304 HB -0.22 0.10 0.12 -0.04 1.89 1.85 1aiiA1 ILE 304 HG12 -0.14 -0.06 -0.06 -0.04 1.49 1.18 1aiiA1 ILE 304 HG13 -0.16 0.07 -0.01 -0.04 1.21 1.07 1aiiA1 ILE 304 HG23 -0.22 -0.03 -0.20 -0.04 0.93 0.44 1aiiA1 ILE 304 HD13 -0.15 -0.03 -0.16 -0.04 0.88 0.50 1aiiA1 LYS 305 H -0.14 0.46 -0.15 -0.55 8.42 8.03 1aiiA1 LYS 305 HA -0.13 -0.02 0.31 -0.75 4.32 3.73 1aiiA1 LYS 305 HB2 -0.06 0.03 0.15 -0.04 1.87 1.95 1aiiA1 LYS 305 HB3 -0.04 0.01 -0.12 -0.04 1.79 1.60 1aiiA1 LYS 305 HG2 -0.11 -0.04 0.01 -0.04 1.46 1.28 1aiiA1 LYS 305 HG3 -0.29 0.01 -0.02 -0.04 1.46 1.12 1aiiA1 LYS 305 HD2 0.11 -0.05 -0.07 -0.04 1.69 1.64 1aiiA1 LYS 305 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 1aiiA1 LYS 305 HE2 0.14 -0.01 -0.07 -0.04 2.99 3.01 1aiiA1 LYS 305 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.98 1aiiA1 SER 306 H -0.03 0.39 -0.34 -0.55 8.46 7.93 1aiiA1 SER 306 HA -0.03 0.09 0.70 -0.75 4.49 4.50 1aiiA1 SER 306 HB2 -0.04 -0.07 0.09 -0.04 3.95 3.89 1aiiA1 SER 306 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1aiiA1 ASP 307 H -0.03 0.31 -0.14 -0.55 8.40 7.99 1aiiA1 ASP 307 HA -0.02 0.22 1.09 -0.75 4.63 5.17 1aiiA1 ASP 307 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 1aiiA1 ASP 307 HB3 -0.01 -0.13 0.13 -0.04 2.70 2.65 1aiiA1 THR 308 H -0.03 0.43 -0.05 -0.55 8.28 8.08 1aiiA1 THR 308 HA 0.05 0.14 0.90 -0.75 4.39 4.73 1aiiA1 THR 308 HB 0.13 -0.19 0.07 -0.04 4.32 4.30 1aiiA1 THR 308 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1aiiA1 SER 309 H 0.09 0.14 0.18 -0.55 8.46 8.33 1aiiA1 SER 309 HA -0.02 0.24 0.69 -0.75 4.49 4.65 1aiiA1 SER 309 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 1aiiA1 SER 309 HB3 -0.00 0.21 -0.27 -0.04 3.93 3.83 1aiiA1 GLY 310 H -0.02 0.23 0.14 -0.55 8.43 8.23 1aiiA1 GLY 310 HA2 -0.05 0.13 0.34 -0.51 4.01 3.92 1aiiA1 GLY 310 HA3 -0.03 0.03 0.48 -0.51 4.01 3.98 1aiiA1 ASP 311 H -0.16 0.18 0.20 -0.55 8.40 8.08 1aiiA1 ASP 311 HA -0.22 0.11 0.45 -0.75 4.63 4.21 1aiiA1 ASP 311 HB2 -0.70 -0.02 0.15 -0.04 2.71 2.10 1aiiA1 ASP 311 HB3 -1.39 0.06 0.01 -0.04 2.70 1.33 1aiiA1 TYR 312 H 0.07 0.10 -0.06 -0.55 8.29 7.85 1aiiA1 TYR 312 HA 0.16 0.06 0.35 -0.75 4.56 4.37 1aiiA1 TYR 312 HB2 0.09 -0.13 0.11 -0.04 3.06 3.09 1aiiA1 TYR 312 HB3 0.01 0.20 0.14 -0.04 2.98 3.29 1aiiA1 TYR 312 HD2 0.06 -0.00 -0.13 -0.04 7.15 7.03 1aiiA1 TYR 312 HE2 -0.05 0.08 -0.07 -0.04 6.85 6.77 1aiiA1 GLU 313 H 0.02 0.32 -0.48 -0.55 8.60 7.93 1aiiA1 GLU 313 HA -0.24 0.05 0.19 -0.75 4.29 3.55 1aiiA1 GLU 313 HB2 -0.05 -0.04 -0.51 -0.04 2.09 1.44 1aiiA1 GLU 313 HB3 -0.06 0.05 -0.29 -0.04 1.99 1.65 1aiiA1 GLU 313 HG2 -0.14 -0.04 -0.55 -0.04 2.34 1.57 1aiiA1 GLU 313 HG3 -0.15 0.05 -0.26 -0.04 2.34 1.94 1aiiA1 ILE 314 H -0.08 0.35 -0.31 -0.55 8.25 7.65 1aiiA1 ILE 314 HA -0.09 0.06 0.36 -0.75 4.18 3.76 1aiiA1 ILE 314 HB -0.07 0.03 0.09 -0.04 1.89 1.90 1aiiA1 ILE 314 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.38 1aiiA1 ILE 314 HG13 -0.07 0.01 -0.04 -0.04 1.21 1.07 1aiiA1 ILE 314 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 1aiiA1 ILE 314 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.67 1aiiA1 THR 315 H -0.02 0.49 -0.16 -0.55 8.28 8.05 1aiiA1 THR 315 HA 0.00 0.06 0.38 -0.75 4.39 4.07 1aiiA1 THR 315 HB 0.06 0.05 0.07 -0.04 4.32 4.46 1aiiA1 THR 315 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 1aiiA1 LEU 316 H -0.20 0.50 -0.17 -0.55 8.37 7.96 1aiiA1 LEU 316 HA -0.14 0.03 0.35 -0.75 4.35 3.84 1aiiA1 LEU 316 HB2 -0.29 0.10 0.02 -0.04 1.64 1.44 1aiiA1 LEU 316 HB3 -0.21 -0.03 -0.05 -0.04 1.64 1.31 1aiiA1 LEU 316 HG -0.54 0.04 -0.02 -0.04 1.64 1.08 1aiiA1 LEU 316 HD13 -0.71 -0.02 -0.14 -0.04 0.93 0.02 1aiiA1 LEU 316 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1aiiA1 LEU 317 H -0.16 0.51 -0.24 -0.55 8.37 7.94 1aiiA1 LEU 317 HA -0.21 -0.02 0.39 -0.75 4.35 3.76 1aiiA1 LEU 317 HB2 -0.14 0.09 0.07 -0.04 1.64 1.61 1aiiA1 LEU 317 HB3 -0.25 -0.06 -0.04 -0.04 1.64 1.25 1aiiA1 LEU 317 HG -0.29 0.19 -0.04 -0.04 1.64 1.46 1aiiA1 LEU 317 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.47 1aiiA1 LEU 317 HD23 -0.95 -0.03 -0.03 -0.04 0.89 -0.16 1aiiA1 LYS 318 H -0.05 0.52 -0.21 -0.55 8.42 8.13 1aiiA1 LYS 318 HA 0.02 0.02 0.41 -0.75 4.32 4.02 1aiiA1 LYS 318 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1aiiA1 LYS 318 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 1aiiA1 LYS 318 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1aiiA1 LYS 318 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.43 1aiiA1 LYS 318 HD2 -0.01 -0.10 -0.14 -0.04 1.69 1.40 1aiiA1 LYS 318 HD3 -0.01 0.01 -0.17 -0.04 1.68 1.47 1aiiA1 LYS 318 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1aiiA1 LYS 318 HE3 -0.02 0.07 -0.13 -0.04 2.99 2.87 1aiiA1 ILE 319 H -0.04 0.42 -0.16 -0.55 8.25 7.91 1aiiA1 ILE 319 HA -0.02 0.10 0.41 -0.75 4.18 3.92 1aiiA1 ILE 319 HB -0.05 0.02 0.12 -0.04 1.89 1.93 1aiiA1 ILE 319 HG12 -0.05 0.01 -0.00 -0.04 1.49 1.41 1aiiA1 ILE 319 HG13 -0.04 0.14 0.06 -0.04 1.21 1.32 1aiiA1 ILE 319 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1aiiA1 ILE 319 HD13 -0.06 -0.05 -0.15 -0.04 0.88 0.58 1aiiA1 CYS 320 H -0.03 0.57 -0.15 -0.55 8.50 8.33 1aiiA1 CYS 320 HA -0.00 -0.07 0.36 -0.75 4.58 4.11 1aiiA1 CYS 320 HB2 -0.05 0.10 0.11 -0.04 2.97 3.09 1aiiA1 CYS 320 HB3 0.08 0.15 0.13 -0.04 2.97 3.29 1aiiA1 GLY 321 H 0.05 0.30 -0.56 -0.55 8.43 7.67 1aiiA1 GLY 321 HA2 0.04 0.10 0.30 -0.51 4.01 3.94 1aiiA1 GLY 321 HA3 0.03 0.07 0.38 -0.51 4.01 3.98 1aiiA1 GLY 322 H 0.12 0.17 -0.32 -0.55 8.43 7.86 1aiiA1 GLY 322 HA2 -0.14 -0.02 0.29 -0.51 4.01 3.63 1aiiA1 GLY 322 HA3 -0.05 0.16 0.52 -0.51 4.01 4.13 1aiiA1 ASP 323 H -0.25 0.18 0.15 -0.55 8.40 7.93 1aiiA1 ASP 323 HA -0.15 0.00 0.77 -0.75 4.63 4.50 1aiiA1 ASP 323 HB2 -0.58 0.01 0.04 -0.04 2.71 2.14 1aiiA1 ASP 323 HB3 -0.18 0.06 -0.01 -0.04 2.70 2.53 1aiiA1 ASP 324 H 0.02 0.05 0.08 -0.55 8.40 7.99 1aiiA1 ASP 324 HA 0.00 0.36 0.83 -0.75 4.63 5.06 1aiiA1 ASP 324 HB2 0.07 -0.12 0.07 -0.04 2.71 2.69 1aiiA1 ASP 324 HB3 0.05 0.09 0.01 -0.04 2.70 2.81