============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 16 1.000 4.088 -9.430 -13.586 -99.200 -91.000 HIS 20 0.900 -9.762 -9.359 -12.855 -99.200 -91.000 TYR 33 0.840 -2.966 -14.560 15.071 -99.200 -91.000 TYR 35 0.840 5.332 -7.528 15.319 -99.200 -91.000 HIS 40 0.900 -4.921 -16.352 10.372 -99.200 -91.000 HIS 44 0.900 -8.415 -11.866 3.173 -99.200 -91.000 TYR 45 0.840 -3.348 -11.841 0.958 -99.200 -91.000 TYR 69 0.840 -0.228 1.061 12.677 -99.200 -91.000 TRP 76 1.040 12.898 -8.459 10.338 -99.200 -91.000 TRP6 76 1.020 10.740 -7.719 10.965 -99.200 -91.000 TRP 84 1.040 5.198 -12.655 3.647 -99.200 -91.000 TRP6 84 1.020 3.017 -11.874 3.159 -99.200 -91.000 HIS 92 0.900 2.486 -17.089 -7.688 -99.200 -91.000 PHE 98 1.000 -0.008 -12.106 -2.827 -99.200 -91.000 PHE 99 1.000 3.672 -6.371 -8.809 -99.200 -91.000 TRP 103 1.040 3.792 0.440 6.308 -99.200 -91.000 TRP6 103 1.020 2.623 -0.947 7.845 -99.200 -91.000 HIS 104 0.900 10.877 2.007 8.842 -99.200 -91.000 PHE 113 1.000 3.601 -1.257 18.383 -99.200 -91.000 HIS 141 0.900 -1.174 8.360 24.633 -99.200 -91.000 PHE 142 1.000 0.837 7.643 17.012 -99.200 -91.000 PHE 160 1.000 11.358 1.315 2.181 -99.200 -91.000 PHE 172 1.000 4.640 -11.585 -1.736 -99.200 -91.000 HIS 178 0.900 2.144 2.377 2.444 -99.200 -91.000 HIS 181 0.900 -2.618 5.664 2.512 -99.200 -91.000 TYR 183 0.840 1.651 4.343 7.545 -99.200 -91.000 PHE 188 1.000 13.286 10.941 4.763 -99.200 -91.000 TYR 200 0.840 18.628 11.908 1.570 -99.200 -91.000 PHE 210 1.000 13.722 7.322 2.439 -99.200 -91.000 PHE 234 1.000 -3.958 15.837 -4.993 -99.200 -91.000 HIS 236 0.900 -3.895 17.527 4.313 -99.200 -91.000 TYR 237 0.840 -4.484 7.409 7.854 -99.200 -91.000 TYR 251 0.840 10.406 16.236 -8.651 -99.200 -91.000 TYR 259 0.840 13.896 5.987 -11.342 -99.200 -91.000 TYR 263 0.840 1.637 -1.245 -9.494 -99.200 -91.000 HIS 265 0.900 -2.463 1.458 -5.904 -99.200 -91.000 TYR 285 0.840 3.675 6.306 -14.502 -99.200 -91.000 PHE 289 1.000 -2.312 7.547 -12.556 -99.200 -91.000 TYR 295 0.840 -12.087 5.057 -8.546 -99.200 -91.000 TYR 314 0.840 -13.116 -1.445 -7.407 -99.200 -91.000 PHE 318 1.000 -10.939 -7.971 -4.603 -99.200 -91.000 PHE 328 1.000 -16.954 -4.245 -8.894 -99.200 -91.000 TYR 337 0.840 -17.572 -1.295 3.019 -99.200 -91.000 PHE 342 1.000 -13.308 -2.483 7.110 -99.200 -91.000 TYR 343 0.840 -7.871 -1.407 10.385 -99.200 -91.000 TYR 351 0.840 -7.895 -12.545 7.072 -99.200 -91.000 TYR 354 0.840 -16.894 -9.576 5.095 -99.200 -91.000 PHE 356 1.000 -15.705 -17.254 -2.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icpA1 GLN 10 HA -0.00 -0.05 0.15 -0.75 4.36 3.70 1icpA1 VAL 11 H -0.00 0.10 0.10 -0.55 8.24 7.89 1icpA1 VAL 11 HA -0.00 0.09 0.77 -0.75 4.13 4.24 1icpA1 VAL 11 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 1icpA1 VAL 11 HG13 -0.00 0.01 0.08 -0.04 0.97 1.02 1icpA1 VAL 11 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.87 1icpA1 ASP 12 H -0.01 0.06 0.13 -0.55 8.40 8.04 1icpA1 ASP 12 HA -0.00 0.00 0.42 -0.75 4.63 4.29 1icpA1 ASP 12 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.72 1icpA1 ASP 12 HB3 -0.01 0.09 0.03 -0.04 2.70 2.77 1icpA1 LYS 13 H -0.00 0.03 0.18 -0.55 8.42 8.07 1icpA1 LYS 13 HA -0.00 0.12 0.45 -0.75 4.32 4.14 1icpA1 LYS 13 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 1icpA1 LYS 13 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 1icpA1 LYS 13 HG2 0.01 0.06 0.06 -0.04 1.46 1.54 1icpA1 LYS 13 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1icpA1 LYS 13 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1icpA1 LYS 13 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1icpA1 LYS 13 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1icpA1 LYS 13 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1icpA1 ILE 14 H -0.00 0.20 0.19 -0.55 8.25 8.09 1icpA1 ILE 14 HA -0.01 0.25 0.91 -0.75 4.18 4.58 1icpA1 ILE 14 HB -0.03 -0.12 0.06 -0.04 1.89 1.76 1icpA1 ILE 14 HG12 -0.01 0.14 0.04 -0.04 1.49 1.62 1icpA1 ILE 14 HG13 -0.01 -0.26 -0.08 -0.04 1.21 0.82 1icpA1 ILE 14 HG23 -0.03 0.07 -0.18 -0.04 0.93 0.75 1icpA1 ILE 14 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 1icpA1 PRO 15 HA 0.01 0.13 0.39 -0.51 4.44 4.47 1icpA1 PRO 15 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 1icpA1 PRO 15 HB3 0.01 0.11 0.06 -0.04 2.02 2.16 1icpA1 PRO 15 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1icpA1 PRO 15 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 1icpA1 PRO 15 HD2 -0.02 0.01 0.20 -0.04 3.68 3.83 1icpA1 PRO 15 HD3 -0.01 0.20 0.24 -0.04 3.65 4.05 1icpA1 LEU 16 H -0.00 0.06 -0.27 -0.55 8.37 7.61 1icpA1 LEU 16 HA 0.05 0.14 0.34 -0.75 4.35 4.12 1icpA1 LEU 16 HB2 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1icpA1 LEU 16 HB3 0.08 0.01 -0.09 -0.04 1.64 1.59 1icpA1 LEU 16 HG -0.00 -0.03 -0.24 -0.04 1.64 1.32 1icpA1 LEU 16 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.65 1icpA1 LEU 16 HD23 0.15 0.01 -0.13 -0.04 0.89 0.87 1icpA1 MET 17 H 0.03 0.35 -0.39 -0.55 8.47 7.91 1icpA1 MET 17 HA 0.08 0.05 0.74 -0.75 4.52 4.64 1icpA1 MET 17 HB2 0.02 0.05 0.12 -0.04 2.15 2.29 1icpA1 MET 17 HB3 0.03 0.04 0.17 -0.04 2.03 2.23 1icpA1 MET 17 HG2 0.01 -0.11 -0.09 -0.04 2.63 2.39 1icpA1 MET 17 HG3 -0.00 0.02 0.05 -0.04 2.56 2.58 1icpA1 MET 17 HE3 -0.10 -0.03 -0.16 -0.04 2.10 1.77 1icpA1 SER 18 H 0.05 0.37 -0.32 -0.55 8.46 8.01 1icpA1 SER 18 HA 0.04 0.07 0.54 -0.75 4.49 4.38 1icpA1 SER 18 HB2 0.03 0.09 0.12 -0.04 3.95 4.14 1icpA1 SER 18 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 1icpA1 PRO 19 HA 0.02 0.03 0.05 -0.51 4.44 4.03 1icpA1 PRO 19 HB2 0.02 -0.11 -0.01 -0.04 2.28 2.15 1icpA1 PRO 19 HB3 0.02 0.12 0.13 -0.04 2.02 2.26 1icpA1 PRO 19 HG2 0.03 -0.08 0.10 -0.04 2.03 2.03 1icpA1 PRO 19 HG3 0.04 0.17 0.15 -0.04 2.03 2.34 1icpA1 PRO 19 HD2 0.03 -0.02 0.20 -0.04 3.68 3.84 1icpA1 PRO 19 HD3 0.04 0.21 0.29 -0.04 3.65 4.14 1icpA1 CYS 20 H 0.01 0.52 0.11 -0.55 8.50 8.58 1icpA1 CYS 20 HA 0.02 0.07 0.69 -0.75 4.58 4.60 1icpA1 CYS 20 HB2 0.01 0.17 -0.31 -0.04 2.97 2.80 1icpA1 CYS 20 HB3 -0.01 -0.05 -0.09 -0.04 2.97 2.77 1icpA1 LYS 21 H 0.03 0.15 0.13 -0.55 8.42 8.17 1icpA1 LYS 21 HA 0.05 0.21 0.90 -0.75 4.32 4.72 1icpA1 LYS 21 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1icpA1 LYS 21 HB3 0.03 0.06 0.03 -0.04 1.79 1.87 1icpA1 LYS 21 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1icpA1 LYS 21 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 1icpA1 LYS 21 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1icpA1 LYS 21 HD3 0.03 -0.05 -0.45 -0.04 1.68 1.17 1icpA1 LYS 21 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1icpA1 LYS 21 HE3 0.02 0.02 -0.11 -0.04 2.99 2.88 1icpA1 MET 22 H 0.11 0.76 0.22 -0.55 8.47 9.01 1icpA1 MET 22 HA 0.10 0.13 0.91 -0.75 4.52 4.90 1icpA1 MET 22 HB2 0.05 0.01 -0.20 -0.04 2.15 1.97 1icpA1 MET 22 HB3 0.11 -0.04 0.04 -0.04 2.03 2.10 1icpA1 MET 22 HG2 0.23 0.02 -0.32 -0.04 2.63 2.51 1icpA1 MET 22 HG3 0.15 0.06 0.02 -0.04 2.56 2.74 1icpA1 MET 22 HE3 -0.01 -0.02 -0.18 -0.04 2.10 1.85 1icpA1 GLY 23 H 0.11 0.16 0.14 -0.55 8.43 8.29 1icpA1 GLY 23 HA2 0.08 0.06 0.38 -0.51 4.01 4.02 1icpA1 GLY 23 HA3 0.18 0.08 0.61 -0.51 4.01 4.37 1icpA1 LYS 24 H -0.15 0.26 0.30 -0.55 8.42 8.29 1icpA1 LYS 24 HA -0.13 0.12 0.68 -0.75 4.32 4.24 1icpA1 LYS 24 HB2 -0.33 -0.02 0.17 -0.04 1.87 1.64 1icpA1 LYS 24 HB3 -0.19 -0.05 0.08 -0.04 1.79 1.59 1icpA1 LYS 24 HG2 -0.32 0.07 0.15 -0.04 1.46 1.32 1icpA1 LYS 24 HG3 -1.55 0.04 -0.03 -0.04 1.46 -0.12 1icpA1 LYS 24 HD2 -0.19 -0.08 -0.00 -0.04 1.69 1.38 1icpA1 LYS 24 HD3 -0.19 0.07 -0.08 -0.04 1.68 1.44 1icpA1 LYS 24 HE2 -0.66 0.02 -0.02 -0.04 2.99 2.29 1icpA1 LYS 24 HE3 -0.27 -0.06 0.02 -0.04 2.99 2.64 1icpA1 PHE 25 H 0.11 0.63 -0.09 -0.55 8.34 8.44 1icpA1 PHE 25 HA 0.04 0.19 1.02 -0.75 4.62 5.12 1icpA1 PHE 25 HB2 0.05 0.05 0.06 -0.04 3.15 3.27 1icpA1 PHE 25 HB3 0.05 -0.01 -0.04 -0.04 3.06 3.02 1icpA1 PHE 25 HD2 0.13 0.09 0.04 -0.04 7.28 7.49 1icpA1 PHE 25 HE2 0.23 0.08 0.05 -0.04 7.38 7.71 1icpA1 PHE 25 HZ 0.12 0.29 0.04 -0.04 7.32 7.73 1icpA1 GLU 26 H 0.16 0.19 0.11 -0.55 8.60 8.52 1icpA1 GLU 26 HA 0.06 0.15 0.90 -0.75 4.29 4.65 1icpA1 GLU 26 HB2 0.05 -0.03 0.20 -0.04 2.09 2.27 1icpA1 GLU 26 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 1icpA1 GLU 26 HG2 0.03 0.01 -0.19 -0.04 2.34 2.15 1icpA1 GLU 26 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.27 1icpA1 LEU 27 H 0.04 0.60 0.26 -0.55 8.37 8.73 1icpA1 LEU 27 HA -0.03 0.16 0.78 -0.75 4.35 4.51 1icpA1 LEU 27 HB2 -0.04 -0.02 0.17 -0.04 1.64 1.71 1icpA1 LEU 27 HB3 -0.14 0.11 0.25 -0.04 1.64 1.83 1icpA1 LEU 27 HG 0.02 0.01 -0.05 -0.04 1.64 1.57 1icpA1 LEU 27 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 1icpA1 LEU 27 HD23 -0.07 -0.03 -0.21 -0.04 0.89 0.55 1icpA1 CYS 28 H -0.12 0.49 0.33 -0.55 8.50 8.65 1icpA1 CYS 28 HA 0.02 0.08 0.79 -0.75 4.58 4.71 1icpA1 CYS 28 HB2 0.04 0.19 0.12 -0.04 2.97 3.28 1icpA1 CYS 28 HB3 0.08 -0.07 0.11 -0.04 2.97 3.05 1icpA1 HIS 29 H -0.24 0.23 0.04 -0.55 8.41 7.90 1icpA1 HIS 29 HA 0.02 0.32 -0.06 -0.75 4.63 4.15 1icpA1 HIS 29 HB2 0.03 -0.02 0.23 -0.04 3.26 3.46 1icpA1 HIS 29 HB3 0.02 0.22 -0.10 -0.04 3.20 3.30 1icpA1 HIS 29 HD2 0.02 0.09 -0.24 -0.04 6.97 6.79 1icpA1 HIS 29 HE1 0.08 0.22 0.05 -0.04 7.75 8.05 1icpA1 ARG 30 H 0.19 0.70 0.24 -0.55 8.46 9.03 1icpA1 ARG 30 HA 0.02 0.18 0.94 -0.75 4.34 4.73 1icpA1 ARG 30 HB2 0.07 -0.03 0.14 -0.04 1.90 2.04 1icpA1 ARG 30 HB3 0.02 -0.17 0.28 -0.04 1.80 1.89 1icpA1 ARG 30 HG2 0.01 0.01 -0.06 -0.04 1.67 1.58 1icpA1 ARG 30 HG3 0.04 0.11 -0.40 -0.04 1.67 1.38 1icpA1 ARG 30 HD2 0.04 0.09 0.03 -0.04 3.22 3.34 1icpA1 ARG 30 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1icpA1 VAL 31 H 0.53 0.15 -0.08 -0.55 8.24 8.29 1icpA1 VAL 31 HA 0.31 0.13 0.76 -0.75 4.13 4.58 1icpA1 VAL 31 HB 0.07 0.01 0.13 -0.04 2.12 2.28 1icpA1 VAL 31 HG13 -0.17 -0.02 -0.19 -0.04 0.97 0.56 1icpA1 VAL 31 HG23 0.15 0.02 -0.05 -0.04 0.95 1.03 1icpA1 VAL 32 H 0.20 0.69 0.32 -0.55 8.24 8.91 1icpA1 VAL 32 HA 0.10 0.34 0.90 -0.75 4.13 4.71 1icpA1 VAL 32 HB -0.10 -0.16 -0.21 -0.04 2.12 1.62 1icpA1 VAL 32 HG13 -0.17 0.02 -0.36 -0.04 0.97 0.42 1icpA1 VAL 32 HG23 -0.15 0.02 -0.27 -0.04 0.95 0.52 1icpA1 LEU 33 H -0.00 0.60 0.30 -0.55 8.37 8.72 1icpA1 LEU 33 HA -0.08 0.09 0.75 -0.75 4.35 4.36 1icpA1 LEU 33 HB2 -0.93 0.11 0.15 -0.04 1.64 0.92 1icpA1 LEU 33 HB3 -0.21 -0.15 0.32 -0.04 1.64 1.56 1icpA1 LEU 33 HG -0.12 0.20 -0.21 -0.04 1.64 1.47 1icpA1 LEU 33 HD13 -0.70 0.00 0.04 -0.04 0.93 0.23 1icpA1 LEU 33 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1icpA1 ALA 34 H 0.08 0.50 0.19 -0.55 8.40 8.62 1icpA1 ALA 34 HA 0.06 0.04 0.30 -0.75 4.34 3.98 1icpA1 ALA 34 HB3 0.03 -0.05 -0.27 -0.04 1.41 1.07 1icpA1 PRO 35 HA 0.04 0.30 0.07 -0.51 4.44 4.33 1icpA1 PRO 35 HB2 -0.13 -0.14 -0.07 -0.04 2.28 1.89 1icpA1 PRO 35 HB3 -0.07 0.21 -0.10 -0.04 2.02 2.02 1icpA1 PRO 35 HG2 -0.15 -0.07 -0.08 -0.04 2.03 1.70 1icpA1 PRO 35 HG3 0.00 0.09 -0.10 -0.04 2.03 1.98 1icpA1 PRO 35 HD2 -0.03 -0.01 0.05 -0.04 3.68 3.65 1icpA1 PRO 35 HD3 0.10 0.12 0.07 -0.04 3.65 3.90 1icpA1 LEU 36 H 0.05 0.22 -0.05 -0.55 8.37 8.04 1icpA1 LEU 36 HA -0.08 0.07 0.84 -0.75 4.35 4.43 1icpA1 LEU 36 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 1icpA1 LEU 36 HB3 -0.15 0.05 -0.12 -0.04 1.64 1.39 1icpA1 LEU 36 HG -0.06 0.12 -0.81 -0.04 1.64 0.84 1icpA1 LEU 36 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.72 1icpA1 LEU 36 HD23 -0.19 -0.06 -0.12 -0.04 0.89 0.48 1icpA1 THR 37 H -0.06 0.12 0.05 -0.55 8.28 7.83 1icpA1 THR 37 HA 0.02 0.01 0.53 -0.75 4.39 4.19 1icpA1 THR 37 HB 0.03 0.01 0.13 -0.04 4.32 4.46 1icpA1 THR 37 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1icpA1 ARG 38 H 0.05 0.02 0.26 -0.55 8.46 8.24 1icpA1 ARG 38 HA -0.00 0.41 0.97 -0.75 4.34 4.96 1icpA1 ARG 38 HB2 -0.10 -0.15 0.05 -0.04 1.90 1.66 1icpA1 ARG 38 HB3 -0.13 0.14 0.11 -0.04 1.80 1.88 1icpA1 ARG 38 HG2 -0.02 0.17 -0.12 -0.04 1.67 1.65 1icpA1 ARG 38 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.61 1icpA1 ARG 38 HD2 -0.15 0.15 -0.35 -0.04 3.22 2.83 1icpA1 ARG 38 HD3 -0.14 -0.10 -0.15 -0.04 3.22 2.78 1icpA1 GLN 39 H 0.10 -0.09 0.05 -0.55 8.47 7.98 1icpA1 GLN 39 HA 0.11 0.12 0.24 -0.75 4.36 4.07 1icpA1 GLN 39 HB2 0.18 0.24 -0.19 -0.04 2.15 2.33 1icpA1 GLN 39 HB3 0.15 -0.00 0.10 -0.04 2.02 2.22 1icpA1 GLN 39 HG2 0.18 -0.01 -0.11 -0.04 2.40 2.42 1icpA1 GLN 39 HG3 0.21 -0.08 -0.23 -0.04 2.39 2.25 1icpA1 GLN 39 HE21 0.22 -0.17 0.03 -0.04 6.97 7.01 1icpA1 GLN 39 HE22 0.23 0.48 0.05 -0.04 7.69 8.40 1icpA1 ARG 40 H -0.08 -0.03 -0.13 -0.55 8.46 7.67 1icpA1 ARG 40 HA -0.06 0.19 0.82 -0.75 4.34 4.54 1icpA1 ARG 40 HB2 -0.44 -0.08 -0.08 -0.04 1.90 1.25 1icpA1 ARG 40 HB3 -0.32 -0.10 0.07 -0.04 1.80 1.41 1icpA1 ARG 40 HG2 -0.17 -0.10 -0.18 -0.04 1.67 1.17 1icpA1 ARG 40 HG3 -0.20 0.41 -0.44 -0.04 1.67 1.40 1icpA1 ARG 40 HD2 -1.12 -0.08 -0.13 -0.04 3.22 1.85 1icpA1 ARG 40 HD3 -1.04 -0.13 -0.15 -0.04 3.22 1.86 1icpA1 SER 41 H -0.06 0.65 -0.03 -0.55 8.46 8.48 1icpA1 SER 41 HA -0.31 0.16 0.71 -0.75 4.49 4.30 1icpA1 SER 41 HB2 0.01 -0.05 -0.47 -0.04 3.95 3.41 1icpA1 SER 41 HB3 -0.12 0.02 -0.54 -0.04 3.93 3.25 1icpA1 TYR 42 H -0.69 0.29 -0.16 -0.55 8.29 7.18 1icpA1 TYR 42 HA -0.08 -0.08 0.29 -0.75 4.56 3.94 1icpA1 TYR 42 HB2 -0.03 0.04 0.04 -0.04 3.06 3.07 1icpA1 TYR 42 HB3 -0.04 -0.03 0.03 -0.04 2.98 2.90 1icpA1 TYR 42 HD2 0.01 -0.05 -0.03 -0.04 7.15 7.03 1icpA1 TYR 42 HE2 0.04 0.04 0.07 -0.04 6.85 6.96 1icpA1 GLY 43 H -0.10 0.08 0.18 -0.55 8.43 8.05 1icpA1 GLY 43 HA2 -0.21 0.00 0.35 -0.51 4.01 3.64 1icpA1 GLY 43 HA3 -0.03 0.08 0.40 -0.51 4.01 3.95 1icpA1 TYR 44 H -0.24 0.19 -0.20 -0.55 8.29 7.49 1icpA1 TYR 44 HA 0.06 0.28 0.16 -0.75 4.56 4.30 1icpA1 TYR 44 HB2 0.03 0.16 0.13 -0.04 3.06 3.34 1icpA1 TYR 44 HB3 0.10 -0.08 0.19 -0.04 2.98 3.15 1icpA1 TYR 44 HD2 0.16 0.22 -0.02 -0.04 7.15 7.46 1icpA1 TYR 44 HE2 0.15 0.12 0.06 -0.04 6.85 7.14 1icpA1 ILE 45 H -0.05 0.46 -0.65 -0.55 8.25 7.46 1icpA1 ILE 45 HA -0.16 0.12 0.88 -0.75 4.18 4.26 1icpA1 ILE 45 HB -0.08 0.10 -0.04 -0.04 1.89 1.83 1icpA1 ILE 45 HG12 -0.12 -0.10 -0.18 -0.04 1.49 1.05 1icpA1 ILE 45 HG13 -0.04 0.21 -0.42 -0.04 1.21 0.92 1icpA1 ILE 45 HG23 -0.14 0.05 -0.14 -0.04 0.93 0.67 1icpA1 ILE 45 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 1icpA1 PRO 46 HA -0.48 -0.06 0.39 -0.51 4.44 3.79 1icpA1 PRO 46 HB2 -0.65 0.09 -0.21 -0.04 2.28 1.46 1icpA1 PRO 46 HB3 -1.23 0.02 -0.00 -0.04 2.02 0.77 1icpA1 PRO 46 HG2 -1.87 0.15 0.03 -0.04 2.03 0.30 1icpA1 PRO 46 HG3 -1.37 -0.00 0.04 -0.04 2.03 0.66 1icpA1 PRO 46 HD2 -0.37 0.08 0.23 -0.04 3.68 3.58 1icpA1 PRO 46 HD3 -0.32 0.14 0.26 -0.04 3.65 3.69 1icpA1 GLN 47 H -0.40 0.06 0.20 -0.55 8.47 7.78 1icpA1 GLN 47 HA -0.27 0.29 0.95 -0.75 4.36 4.57 1icpA1 GLN 47 HB2 -1.17 -0.02 0.16 -0.04 2.15 1.08 1icpA1 GLN 47 HB3 -0.63 -0.06 0.19 -0.04 2.02 1.49 1icpA1 GLN 47 HG2 -0.39 0.10 0.06 -0.04 2.40 2.13 1icpA1 GLN 47 HG3 -0.75 0.04 0.21 -0.04 2.39 1.85 1icpA1 GLN 47 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.79 1icpA1 GLN 47 HE22 -0.11 0.31 -0.08 -0.04 7.69 7.76 1icpA1 PRO 48 HA -0.07 0.13 0.46 -0.51 4.44 4.45 1icpA1 PRO 48 HB2 0.02 -0.01 0.10 -0.04 2.28 2.35 1icpA1 PRO 48 HB3 -0.00 0.06 0.10 -0.04 2.02 2.15 1icpA1 PRO 48 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 1icpA1 PRO 48 HG3 -0.05 0.10 0.11 -0.04 2.03 2.15 1icpA1 PRO 48 HD2 -0.12 0.07 0.25 -0.04 3.68 3.84 1icpA1 PRO 48 HD3 -0.14 0.23 0.28 -0.04 3.65 3.97 1icpA1 HIS 49 H -0.35 0.15 -0.10 -0.55 8.41 7.57 1icpA1 HIS 49 HA 0.09 0.06 0.47 -0.75 4.63 4.50 1icpA1 HIS 49 HB2 0.26 0.20 0.13 -0.04 3.26 3.80 1icpA1 HIS 49 HB3 0.10 -0.03 0.14 -0.04 3.20 3.37 1icpA1 HIS 49 HD2 -0.04 0.04 -0.12 -0.04 6.97 6.80 1icpA1 HIS 49 HE1 -0.57 -0.02 0.11 -0.04 7.75 7.22 1icpA1 ALA 50 H -0.16 0.34 -0.40 -0.55 8.40 7.64 1icpA1 ALA 50 HA 0.32 0.07 0.47 -0.75 4.34 4.44 1icpA1 ALA 50 HB3 0.17 0.04 0.08 -0.04 1.41 1.65 1icpA1 ILE 51 H 0.06 0.38 -0.24 -0.55 8.25 7.90 1icpA1 ILE 51 HA 0.12 0.03 0.39 -0.75 4.18 3.97 1icpA1 ILE 51 HB 0.05 0.09 0.16 -0.04 1.89 2.14 1icpA1 ILE 51 HG12 0.03 -0.04 -0.23 -0.04 1.49 1.21 1icpA1 ILE 51 HG13 0.00 0.00 0.11 -0.04 1.21 1.28 1icpA1 ILE 51 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1icpA1 ILE 51 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1icpA1 LEU 52 H 0.09 0.18 -0.18 -0.55 8.37 7.92 1icpA1 LEU 52 HA 0.04 0.07 0.47 -0.75 4.35 4.17 1icpA1 LEU 52 HB2 0.06 -0.05 0.10 -0.04 1.64 1.71 1icpA1 LEU 52 HB3 0.08 0.11 0.17 -0.04 1.64 1.96 1icpA1 LEU 52 HG 0.03 0.07 -0.19 -0.04 1.64 1.51 1icpA1 LEU 52 HD13 0.04 -0.01 0.05 -0.04 0.93 0.98 1icpA1 LEU 52 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1icpA1 HIS 53 H 0.07 0.47 -0.03 -0.55 8.41 8.37 1icpA1 HIS 53 HA -0.29 0.07 0.37 -0.75 4.63 4.02 1icpA1 HIS 53 HB2 -0.92 0.01 0.08 -0.04 3.26 2.39 1icpA1 HIS 53 HB3 -0.36 -0.06 0.19 -0.04 3.20 2.92 1icpA1 HIS 53 HD2 -1.14 -0.07 -0.15 -0.04 6.97 5.56 1icpA1 HIS 53 HE1 -0.25 0.07 0.05 -0.04 7.75 7.58 1icpA1 TYR 54 H 0.08 0.59 -0.06 -0.55 8.29 8.35 1icpA1 TYR 54 HA -0.21 0.04 0.43 -0.75 4.56 4.07 1icpA1 TYR 54 HB2 -0.01 0.13 0.09 -0.04 3.06 3.22 1icpA1 TYR 54 HB3 -0.30 -0.02 -0.06 -0.04 2.98 2.56 1icpA1 TYR 54 HD2 0.05 0.10 -0.03 -0.04 7.15 7.23 1icpA1 TYR 54 HE2 0.30 -0.01 -0.04 -0.04 6.85 7.06 1icpA1 SER 55 H 0.03 0.43 -0.27 -0.55 8.46 8.11 1icpA1 SER 55 HA -0.03 0.02 0.34 -0.75 4.49 4.06 1icpA1 SER 55 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 1icpA1 SER 55 HB3 0.02 0.03 0.24 -0.04 3.93 4.18 1icpA1 GLN 56 H -0.04 0.72 -0.08 -0.55 8.47 8.53 1icpA1 GLN 56 HA 0.22 -0.05 0.37 -0.75 4.36 4.15 1icpA1 GLN 56 HB2 -0.17 0.20 0.14 -0.04 2.15 2.28 1icpA1 GLN 56 HB3 0.04 -0.11 0.04 -0.04 2.02 1.96 1icpA1 GLN 56 HG2 0.25 -0.11 0.06 -0.04 2.40 2.55 1icpA1 GLN 56 HG3 0.03 0.23 0.05 -0.04 2.39 2.67 1icpA1 GLN 56 HE21 0.09 0.37 0.14 -0.04 6.97 7.54 1icpA1 GLN 56 HE22 0.20 -0.12 0.03 -0.04 7.69 7.77 1icpA1 ARG 57 H -0.15 0.25 -0.49 -0.55 8.46 7.52 1icpA1 ARG 57 HA 0.03 0.34 0.87 -0.75 4.34 4.83 1icpA1 ARG 57 HB2 -0.33 0.01 0.11 -0.04 1.90 1.65 1icpA1 ARG 57 HB3 -0.43 -0.14 0.17 -0.04 1.80 1.37 1icpA1 ARG 57 HG2 -0.02 0.04 0.12 -0.04 1.67 1.78 1icpA1 ARG 57 HG3 -0.28 -0.08 -0.11 -0.04 1.67 1.16 1icpA1 ARG 57 HD2 -0.93 0.03 -0.04 -0.04 3.22 2.24 1icpA1 ARG 57 HD3 -0.48 -0.13 -0.04 -0.04 3.22 2.52 1icpA1 SER 58 H -0.02 0.41 -0.23 -0.55 8.46 8.08 1icpA1 SER 58 HA -0.03 -0.00 0.64 -0.75 4.49 4.34 1icpA1 SER 58 HB2 -0.02 0.08 0.15 -0.04 3.95 4.12 1icpA1 SER 58 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.87 1icpA1 THR 59 H 0.05 0.19 0.20 -0.55 8.28 8.17 1icpA1 THR 59 HA 0.07 0.18 0.75 -0.75 4.39 4.63 1icpA1 THR 59 HB 0.17 -0.01 0.03 -0.04 4.32 4.47 1icpA1 THR 59 HG23 0.08 0.01 -0.19 -0.04 1.22 1.07 1icpA1 ASN 60 H 0.07 0.07 0.15 -0.55 8.53 8.26 1icpA1 ASN 60 HA 0.04 0.13 0.62 -0.75 4.76 4.80 1icpA1 ASN 60 HB2 0.04 0.05 0.17 -0.04 2.88 3.10 1icpA1 ASN 60 HB3 0.05 -0.08 0.19 -0.04 2.79 2.91 1icpA1 ASN 60 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1icpA1 ASN 60 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 1icpA1 GLY 61 H 0.03 0.81 0.32 -0.55 8.43 9.04 1icpA1 GLY 61 HA2 0.00 0.11 0.44 -0.51 4.01 4.06 1icpA1 GLY 61 HA3 -0.01 -0.00 0.58 -0.51 4.01 4.06 1icpA1 GLY 62 H -0.02 0.47 -0.29 -0.55 8.43 8.04 1icpA1 GLY 62 HA2 -0.51 0.10 0.73 -0.51 4.01 3.81 1icpA1 GLY 62 HA3 -0.04 0.04 0.22 -0.51 4.01 3.72 1icpA1 LEU 63 H -0.15 0.19 0.14 -0.55 8.37 8.00 1icpA1 LEU 63 HA -0.10 0.23 0.83 -0.75 4.35 4.55 1icpA1 LEU 63 HB2 -0.20 0.04 -0.02 -0.04 1.64 1.42 1icpA1 LEU 63 HB3 -0.16 -0.05 0.05 -0.04 1.64 1.44 1icpA1 LEU 63 HG -0.21 -0.04 -0.46 -0.04 1.64 0.89 1icpA1 LEU 63 HD13 -0.42 0.04 -0.18 -0.04 0.93 0.33 1icpA1 LEU 63 HD23 -0.45 -0.02 -0.22 -0.04 0.89 0.15 1icpA1 LEU 64 H 0.01 0.81 0.40 -0.55 8.37 9.05 1icpA1 LEU 64 HA -0.04 0.08 0.99 -0.75 4.35 4.62 1icpA1 LEU 64 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.54 1icpA1 LEU 64 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.46 1icpA1 LEU 64 HG -0.18 0.05 -0.08 -0.04 1.64 1.39 1icpA1 LEU 64 HD13 -0.08 -0.06 -0.34 -0.04 0.93 0.41 1icpA1 LEU 64 HD23 -0.27 -0.00 -0.16 -0.04 0.89 0.42 1icpA1 ILE 65 H 0.05 0.57 0.10 -0.55 8.25 8.43 1icpA1 ILE 65 HA 0.17 0.16 0.92 -0.75 4.18 4.68 1icpA1 ILE 65 HB 0.05 0.05 -0.03 -0.04 1.89 1.92 1icpA1 ILE 65 HG12 0.01 -0.01 -0.27 -0.04 1.49 1.18 1icpA1 ILE 65 HG13 -0.06 0.02 -0.37 -0.04 1.21 0.76 1icpA1 ILE 65 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.76 1icpA1 ILE 65 HD13 -0.06 -0.04 -0.23 -0.04 0.88 0.52 1icpA1 GLY 66 H 0.05 0.66 0.22 -0.55 8.43 8.81 1icpA1 GLY 66 HA2 0.45 0.09 0.42 -0.51 4.01 4.45 1icpA1 GLY 66 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 1icpA1 GLU 67 H 0.46 0.13 0.11 -0.55 8.60 8.75 1icpA1 GLU 67 HA 0.05 -0.16 0.21 -0.75 4.29 3.64 1icpA1 GLU 67 HB2 0.09 -0.13 -0.11 -0.04 2.09 1.90 1icpA1 GLU 67 HB3 0.21 0.26 0.07 -0.04 1.99 2.49 1icpA1 GLU 67 HG2 0.50 -0.07 0.03 -0.04 2.34 2.76 1icpA1 GLU 67 HG3 0.30 0.15 -0.19 -0.04 2.34 2.56 1icpA1 ALA 68 H -0.20 -0.02 -0.03 -0.55 8.40 7.60 1icpA1 ALA 68 HA -0.10 0.07 0.25 -0.75 4.34 3.81 1icpA1 ALA 68 HB3 -1.20 -0.03 -0.03 -0.04 1.41 0.11 1icpA1 THR 69 H 0.19 0.49 0.21 -0.55 8.28 8.63 1icpA1 THR 69 HA 0.41 0.29 0.86 -0.75 4.39 5.20 1icpA1 THR 69 HB 0.00 0.05 0.07 -0.04 4.32 4.40 1icpA1 THR 69 HG23 0.29 -0.02 -0.43 -0.04 1.22 1.02 1icpA1 VAL 70 H 0.38 0.66 0.27 -0.55 8.24 9.01 1icpA1 VAL 70 HA 0.06 0.21 0.54 -0.75 4.13 4.18 1icpA1 VAL 70 HB 0.37 -0.02 0.09 -0.04 2.12 2.51 1icpA1 VAL 70 HG13 -0.28 -0.09 -0.12 -0.04 0.97 0.45 1icpA1 VAL 70 HG23 -0.13 0.04 -0.08 -0.04 0.95 0.73 1icpA1 ILE 71 H -0.11 0.47 0.38 -0.55 8.25 8.45 1icpA1 ILE 71 HA 0.10 0.16 0.57 -0.75 4.18 4.25 1icpA1 ILE 71 HB -0.20 0.12 -0.01 -0.04 1.89 1.76 1icpA1 ILE 71 HG12 -0.26 0.08 0.09 -0.04 1.49 1.37 1icpA1 ILE 71 HG13 -0.19 -0.06 -0.25 -0.04 1.21 0.67 1icpA1 ILE 71 HG23 -0.26 0.05 -0.01 -0.04 0.93 0.67 1icpA1 ILE 71 HD13 -1.09 -0.03 -0.19 -0.04 0.88 -0.47 1icpA1 SER 72 H -0.32 0.19 -0.01 -0.55 8.46 7.77 1icpA1 SER 72 HA -0.94 0.16 0.48 -0.75 4.49 3.43 1icpA1 SER 72 HB2 -0.43 -0.04 0.18 -0.04 3.95 3.61 1icpA1 SER 72 HB3 -0.23 0.26 -0.17 -0.04 3.93 3.74 1icpA1 GLU 73 H -1.09 0.21 0.16 -0.55 8.60 7.33 1icpA1 GLU 73 HA -1.02 0.13 0.40 -0.75 4.29 3.04 1icpA1 GLU 73 HB2 -0.39 -0.03 0.15 -0.04 2.09 1.78 1icpA1 GLU 73 HB3 -0.28 0.09 0.05 -0.04 1.99 1.81 1icpA1 GLU 73 HG2 -0.18 0.05 0.06 -0.04 2.34 2.23 1icpA1 GLU 73 HG3 -0.58 -0.03 0.10 -0.04 2.34 1.78 1icpA1 THR 74 H -0.36 0.04 -0.18 -0.55 8.28 7.23 1icpA1 THR 74 HA -0.21 0.23 0.52 -0.75 4.39 4.17 1icpA1 THR 74 HB -0.01 0.03 0.08 -0.04 4.32 4.39 1icpA1 THR 74 HG23 -0.10 0.01 -0.00 -0.04 1.22 1.09 1icpA1 GLY 75 H -0.64 0.33 -0.42 -0.55 8.43 7.16 1icpA1 GLY 75 HA2 -1.48 -0.00 0.58 -0.51 4.01 2.60 1icpA1 GLY 75 HA3 -1.07 -0.06 0.41 -0.51 4.01 2.79 1icpA1 ILE 76 H -0.48 0.30 -0.44 -0.55 8.25 7.08 1icpA1 ILE 76 HA -0.50 0.02 0.61 -0.75 4.18 3.56 1icpA1 ILE 76 HB -0.30 0.19 0.10 -0.04 1.89 1.84 1icpA1 ILE 76 HG12 -0.42 -0.03 -0.01 -0.04 1.49 0.99 1icpA1 ILE 76 HG13 -0.48 -0.02 0.03 -0.04 1.21 0.70 1icpA1 ILE 76 HG23 -0.38 -0.01 -0.08 -0.04 0.93 0.41 1icpA1 ILE 76 HD13 -0.60 0.02 0.05 -0.04 0.88 0.30 1icpA1 GLY 77 H -0.49 0.02 0.25 -0.55 8.43 7.65 1icpA1 GLY 77 HA2 -0.68 0.07 0.82 -0.51 4.01 3.71 1icpA1 GLY 77 HA3 -0.56 0.27 0.39 -0.51 4.01 3.60 1icpA1 TYR 78 H -0.44 0.11 0.21 -0.55 8.29 7.62 1icpA1 TYR 78 HA -0.17 0.14 0.71 -0.75 4.56 4.49 1icpA1 TYR 78 HB2 0.12 -0.04 -0.08 -0.04 3.06 3.03 1icpA1 TYR 78 HB3 0.10 0.05 0.04 -0.04 2.98 3.12 1icpA1 TYR 78 HD2 0.07 -0.09 -0.07 -0.04 7.15 7.02 1icpA1 TYR 78 HE2 0.25 -0.03 -0.05 -0.04 6.85 6.97 1icpA1 LYS 79 H 0.33 0.14 0.11 -0.55 8.42 8.44 1icpA1 LYS 79 HA 0.39 0.08 0.53 -0.75 4.32 4.56 1icpA1 LYS 79 HB2 0.22 0.03 0.08 -0.04 1.87 2.16 1icpA1 LYS 79 HB3 0.15 0.02 -0.01 -0.04 1.79 1.91 1icpA1 LYS 79 HG2 0.31 0.03 -0.01 -0.04 1.46 1.76 1icpA1 LYS 79 HG3 0.42 -0.03 0.01 -0.04 1.46 1.82 1icpA1 LYS 79 HD2 0.13 0.00 0.00 -0.04 1.69 1.78 1icpA1 LYS 79 HD3 0.09 0.01 -0.01 -0.04 1.68 1.73 1icpA1 LYS 79 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1icpA1 LYS 79 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1icpA1 ASP 80 H -0.08 0.09 0.14 -0.55 8.40 8.01 1icpA1 ASP 80 HA -0.05 0.05 0.19 -0.75 4.63 4.07 1icpA1 ASP 80 HB2 0.13 0.30 -0.34 -0.04 2.71 2.77 1icpA1 ASP 80 HB3 0.10 -0.14 -0.38 -0.04 2.70 2.24 1icpA1 VAL 81 H 0.38 0.15 -0.18 -0.55 8.24 8.05 1icpA1 VAL 81 HA 0.22 0.06 0.81 -0.75 4.13 4.46 1icpA1 VAL 81 HB 0.50 0.16 0.03 -0.04 2.12 2.78 1icpA1 VAL 81 HG13 0.34 -0.01 -0.16 -0.04 0.97 1.10 1icpA1 VAL 81 HG23 0.32 0.01 -0.04 -0.04 0.95 1.20 1icpA1 PRO 82 HA 0.13 0.13 0.33 -0.51 4.44 4.51 1icpA1 PRO 82 HB2 0.13 0.17 -0.03 -0.04 2.28 2.50 1icpA1 PRO 82 HB3 -0.14 -0.05 -0.10 -0.04 2.02 1.68 1icpA1 PRO 82 HG2 0.46 0.10 0.01 -0.04 2.03 2.56 1icpA1 PRO 82 HG3 0.29 0.01 -0.00 -0.04 2.03 2.29 1icpA1 PRO 82 HD2 0.27 0.14 0.22 -0.04 3.68 4.27 1icpA1 PRO 82 HD3 0.13 0.04 0.17 -0.04 3.65 3.95 1icpA1 GLY 83 H 0.05 0.43 0.26 -0.55 8.43 8.63 1icpA1 GLY 83 HA2 0.35 0.12 0.92 -0.51 4.01 4.90 1icpA1 GLY 83 HA3 0.05 -0.06 0.38 -0.51 4.01 3.86 1icpA1 ILE 84 H 0.33 0.37 0.15 -0.55 8.25 8.55 1icpA1 ILE 84 HA 0.13 0.07 0.53 -0.75 4.18 4.16 1icpA1 ILE 84 HB 0.22 0.07 -0.36 -0.04 1.89 1.77 1icpA1 ILE 84 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 1icpA1 ILE 84 HG13 0.22 -0.01 -0.04 -0.04 1.21 1.34 1icpA1 ILE 84 HG23 0.04 0.03 -0.13 -0.04 0.93 0.83 1icpA1 ILE 84 HD13 -0.34 0.04 -0.15 -0.04 0.88 0.39 1icpA1 TRP 85 H -0.22 0.03 0.09 -0.55 7.97 7.32 1icpA1 TRP 85 HA 0.01 0.30 0.87 -0.75 4.62 5.04 1icpA1 TRP 85 HB2 -0.01 0.02 0.17 -0.04 3.23 3.37 1icpA1 TRP 85 HB3 -0.03 0.16 -0.16 -0.04 3.23 3.17 1icpA1 TRP 85 HD1 -0.00 0.03 -0.15 -0.04 7.22 7.05 1icpA1 TRP 85 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.13 1icpA1 TRP 85 HE3 -0.03 0.12 -0.20 -0.04 7.59 7.43 1icpA1 TRP 85 HZ2 -0.05 0.04 -0.04 -0.04 7.44 7.35 1icpA1 TRP 85 HZ3 -0.10 0.04 -0.08 -0.04 7.13 6.95 1icpA1 TRP 85 HH2 -0.26 0.08 -0.06 -0.04 7.19 6.91 1icpA1 THR 86 H -0.47 0.03 -0.01 -0.55 8.28 7.28 1icpA1 THR 86 HA -0.04 0.33 1.02 -0.75 4.39 4.95 1icpA1 THR 86 HB -0.12 -0.03 0.14 -0.04 4.32 4.27 1icpA1 THR 86 HG23 -0.61 0.03 -0.07 -0.04 1.22 0.53 1icpA1 LYS 87 H -0.02 0.20 0.16 -0.55 8.42 8.21 1icpA1 LYS 87 HA 0.00 0.17 0.41 -0.75 4.32 4.15 1icpA1 LYS 87 HB2 -0.00 -0.05 0.16 -0.04 1.87 1.93 1icpA1 LYS 87 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 1icpA1 LYS 87 HG2 0.02 0.07 0.05 -0.04 1.46 1.55 1icpA1 LYS 87 HG3 0.02 -0.00 0.07 -0.04 1.46 1.50 1icpA1 LYS 87 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1icpA1 LYS 87 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1icpA1 LYS 87 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1icpA1 LYS 87 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1icpA1 GLU 88 H -0.06 0.06 -0.10 -0.55 8.60 7.95 1icpA1 GLU 88 HA -0.03 0.11 0.38 -0.75 4.29 4.00 1icpA1 GLU 88 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 1icpA1 GLU 88 HB3 -0.10 -0.06 0.04 -0.04 1.99 1.83 1icpA1 GLU 88 HG2 -0.08 0.06 -0.25 -0.04 2.34 2.02 1icpA1 GLU 88 HG3 -0.05 0.02 0.01 -0.04 2.34 2.29 1icpA1 GLN 89 H -0.14 -0.01 -0.35 -0.55 8.47 7.42 1icpA1 GLN 89 HA -0.13 0.11 0.50 -0.75 4.36 4.09 1icpA1 GLN 89 HB2 -0.13 -0.06 0.02 -0.04 2.15 1.94 1icpA1 GLN 89 HB3 -0.02 0.35 0.05 -0.04 2.02 2.36 1icpA1 GLN 89 HG2 -0.26 0.21 0.08 -0.04 2.40 2.38 1icpA1 GLN 89 HG3 -0.33 -0.16 -0.00 -0.04 2.39 1.85 1icpA1 GLN 89 HE21 -1.95 -0.10 0.03 -0.04 6.97 4.91 1icpA1 GLN 89 HE22 -0.46 0.52 0.12 -0.04 7.69 7.84 1icpA1 VAL 90 H 0.03 0.39 -0.12 -0.55 8.24 7.99 1icpA1 VAL 90 HA 0.27 0.08 0.41 -0.75 4.13 4.13 1icpA1 VAL 90 HB 0.05 -0.01 0.18 -0.04 2.12 2.30 1icpA1 VAL 90 HG13 0.07 0.01 -0.18 -0.04 0.97 0.82 1icpA1 VAL 90 HG23 0.07 0.02 -0.03 -0.04 0.95 0.96 1icpA1 GLU 91 H 0.03 0.62 -0.09 -0.55 8.60 8.60 1icpA1 GLU 91 HA 0.04 0.06 0.42 -0.75 4.29 4.05 1icpA1 GLU 91 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1icpA1 GLU 91 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 1icpA1 GLU 91 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 1icpA1 GLU 91 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.21 1icpA1 ALA 92 H -0.02 0.37 -0.26 -0.55 8.40 7.94 1icpA1 ALA 92 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 1icpA1 ALA 92 HB3 -0.19 0.04 0.13 -0.04 1.41 1.36 1icpA1 TRP 93 H 0.17 0.45 -0.27 -0.55 7.97 7.78 1icpA1 TRP 93 HA -0.02 -0.04 0.51 -0.75 4.62 4.32 1icpA1 TRP 93 HB2 0.01 0.21 0.25 -0.04 3.23 3.67 1icpA1 TRP 93 HB3 -0.05 -0.03 0.01 -0.04 3.23 3.12 1icpA1 TRP 93 HD1 0.02 -0.01 -0.15 -0.04 7.22 7.04 1icpA1 TRP 93 HE1 0.03 0.16 -0.09 -0.04 10.20 10.25 1icpA1 TRP 93 HE3 -0.02 -0.03 0.04 -0.04 7.59 7.54 1icpA1 TRP 93 HZ2 0.07 0.00 -0.12 -0.04 7.44 7.36 1icpA1 TRP 93 HZ3 0.03 -0.01 -0.04 -0.04 7.13 7.06 1icpA1 TRP 93 HH2 0.13 -0.05 -0.04 -0.04 7.19 7.19 1icpA1 LYS 94 H 0.12 0.32 -0.15 -0.55 8.42 8.16 1icpA1 LYS 94 HA 0.00 0.23 0.44 -0.75 4.32 4.23 1icpA1 LYS 94 HB2 0.03 0.15 0.19 -0.04 1.87 2.20 1icpA1 LYS 94 HB3 0.02 -0.09 0.03 -0.04 1.79 1.72 1icpA1 LYS 94 HG2 0.03 0.17 0.13 -0.04 1.46 1.75 1icpA1 LYS 94 HG3 0.06 0.14 0.15 -0.04 1.46 1.78 1icpA1 LYS 94 HD2 0.03 -0.08 0.05 -0.04 1.69 1.65 1icpA1 LYS 94 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 1icpA1 LYS 94 HE2 0.03 0.25 0.03 -0.04 2.99 3.26 1icpA1 LYS 94 HE3 0.04 -0.07 -0.12 -0.04 2.99 2.80 1icpA1 PRO 95 HA 0.02 0.04 0.44 -0.51 4.44 4.42 1icpA1 PRO 95 HB2 0.00 0.02 -0.04 -0.04 2.28 2.23 1icpA1 PRO 95 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1icpA1 PRO 95 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1icpA1 PRO 95 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 1icpA1 PRO 95 HD2 0.01 0.36 -0.28 -0.04 3.68 3.73 1icpA1 PRO 95 HD3 0.02 0.32 0.10 -0.04 3.65 4.05 1icpA1 ILE 96 H 0.06 0.36 -0.34 -0.55 8.25 7.79 1icpA1 ILE 96 HA 0.09 -0.00 0.48 -0.75 4.18 4.00 1icpA1 ILE 96 HB 0.31 0.21 0.13 -0.04 1.89 2.49 1icpA1 ILE 96 HG12 0.09 -0.13 -0.17 -0.04 1.49 1.23 1icpA1 ILE 96 HG13 0.01 0.06 -0.01 -0.04 1.21 1.23 1icpA1 ILE 96 HG23 0.34 -0.00 -0.18 -0.04 0.93 1.05 1icpA1 ILE 96 HD13 -0.19 -0.00 -0.05 -0.04 0.88 0.60 1icpA1 VAL 97 H 0.02 0.61 -0.01 -0.55 8.24 8.30 1icpA1 VAL 97 HA 0.03 -0.03 0.34 -0.75 4.13 3.72 1icpA1 VAL 97 HB -0.19 0.21 0.13 -0.04 2.12 2.24 1icpA1 VAL 97 HG13 -0.36 -0.04 -0.29 -0.04 0.97 0.24 1icpA1 VAL 97 HG23 -0.97 0.01 -0.11 -0.04 0.95 -0.16 1icpA1 ASP 98 H -0.03 0.63 -0.13 -0.55 8.40 8.32 1icpA1 ASP 98 HA 0.05 0.04 0.38 -0.75 4.63 4.34 1icpA1 ASP 98 HB2 0.01 0.05 0.12 -0.04 2.71 2.86 1icpA1 ASP 98 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.61 1icpA1 ALA 99 H -0.01 0.46 -0.28 -0.55 8.40 8.03 1icpA1 ALA 99 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 1icpA1 ALA 99 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 1icpA1 VAL 100 H -0.13 0.42 -0.23 -0.55 8.24 7.75 1icpA1 VAL 100 HA -0.13 0.07 0.37 -0.75 4.13 3.69 1icpA1 VAL 100 HB -0.40 0.15 0.10 -0.04 2.12 1.92 1icpA1 VAL 100 HG13 -0.32 -0.00 -0.26 -0.04 0.97 0.35 1icpA1 VAL 100 HG23 -0.70 0.05 -0.12 -0.04 0.95 0.14 1icpA1 HIS 101 H -0.14 0.55 -0.12 -0.55 8.41 8.15 1icpA1 HIS 101 HA 0.01 0.11 0.40 -0.75 4.63 4.39 1icpA1 HIS 101 HB2 0.01 0.07 0.13 -0.04 3.26 3.43 1icpA1 HIS 101 HB3 0.02 -0.07 0.04 -0.04 3.20 3.14 1icpA1 HIS 101 HD2 0.04 0.27 0.02 -0.04 6.97 7.25 1icpA1 HIS 101 HE1 0.01 0.47 0.05 -0.04 7.75 8.24 1icpA1 ALA 102 H 0.06 0.46 -0.32 -0.55 8.40 8.04 1icpA1 ALA 102 HA 0.05 -0.03 0.41 -0.75 4.34 4.02 1icpA1 ALA 102 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1icpA1 LYS 103 H 0.03 0.38 -0.45 -0.55 8.42 7.83 1icpA1 LYS 103 HA 0.02 0.13 0.80 -0.75 4.32 4.52 1icpA1 LYS 103 HB2 0.01 0.08 -0.01 -0.04 1.87 1.91 1icpA1 LYS 103 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.66 1icpA1 LYS 103 HG2 0.00 -0.06 -0.06 -0.04 1.46 1.30 1icpA1 LYS 103 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 1icpA1 LYS 103 HD2 0.01 0.16 0.07 -0.04 1.69 1.88 1icpA1 LYS 103 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1icpA1 LYS 103 HE2 -0.02 -0.11 -0.02 -0.04 2.99 2.80 1icpA1 LYS 103 HE3 -0.00 -0.07 -0.03 -0.04 2.99 2.85 1icpA1 GLY 104 H 0.06 0.50 -0.33 -0.55 8.43 8.12 1icpA1 GLY 104 HA2 0.05 0.07 0.35 -0.51 4.01 3.97 1icpA1 GLY 104 HA3 0.04 -0.04 0.57 -0.51 4.01 4.07 1icpA1 GLY 105 H 0.05 0.37 -0.11 -0.55 8.43 8.20 1icpA1 GLY 105 HA2 0.02 0.08 0.66 -0.51 4.01 4.26 1icpA1 GLY 105 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 1icpA1 ILE 106 H -0.00 0.70 0.29 -0.55 8.25 8.69 1icpA1 ILE 106 HA 0.13 0.12 0.76 -0.75 4.18 4.44 1icpA1 ILE 106 HB -0.12 -0.05 0.01 -0.04 1.89 1.69 1icpA1 ILE 106 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 1icpA1 ILE 106 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.99 1icpA1 ILE 106 HG23 -0.44 -0.01 -0.16 -0.04 0.93 0.28 1icpA1 ILE 106 HD13 0.16 0.04 -0.07 -0.04 0.88 0.97 1icpA1 PHE 107 H 0.33 0.19 0.12 -0.55 8.34 8.42 1icpA1 PHE 107 HA 0.08 0.30 0.97 -0.75 4.62 5.22 1icpA1 PHE 107 HB2 -0.11 0.06 -0.13 -0.04 3.15 2.93 1icpA1 PHE 107 HB3 -0.05 -0.07 0.12 -0.04 3.06 3.02 1icpA1 PHE 107 HD2 -0.21 0.13 -0.04 -0.04 7.28 7.12 1icpA1 PHE 107 HE2 -0.21 -0.04 -0.29 -0.04 7.38 6.79 1icpA1 PHE 107 HZ -1.08 -0.06 -0.11 -0.04 7.32 6.02 1icpA1 PHE 108 H 0.44 0.76 0.32 -0.55 8.34 9.31 1icpA1 PHE 108 HA -0.08 0.26 0.87 -0.75 4.62 4.92 1icpA1 PHE 108 HB2 0.04 0.05 -0.08 -0.04 3.15 3.12 1icpA1 PHE 108 HB3 -0.05 -0.09 -0.41 -0.04 3.06 2.48 1icpA1 PHE 108 HD2 -0.05 -0.09 -0.67 -0.04 7.28 6.43 1icpA1 PHE 108 HE2 -0.42 -0.01 -0.41 -0.04 7.38 6.50 1icpA1 PHE 108 HZ 0.17 0.10 -0.22 -0.04 7.32 7.33 1icpA1 CYS 109 H -0.60 0.71 0.34 -0.55 8.50 8.41 1icpA1 CYS 109 HA -0.90 0.06 0.73 -0.75 4.58 3.71 1icpA1 CYS 109 HB2 -3.56 0.04 0.04 -0.04 2.97 -0.55 1icpA1 CYS 109 HB3 -1.06 0.01 0.14 -0.04 2.97 2.02 1icpA1 GLN 110 H -0.24 0.27 0.01 -0.55 8.47 7.96 1icpA1 GLN 110 HA -0.06 0.17 0.75 -0.75 4.36 4.46 1icpA1 GLN 110 HB2 -0.06 0.09 -0.07 -0.04 2.15 2.07 1icpA1 GLN 110 HB3 -0.07 -0.03 -0.16 -0.04 2.02 1.72 1icpA1 GLN 110 HG2 0.02 0.00 -0.27 -0.04 2.40 2.12 1icpA1 GLN 110 HG3 -0.07 0.01 -0.20 -0.04 2.39 2.09 1icpA1 GLN 110 HE21 -0.64 -0.04 -0.13 -0.04 6.97 6.12 1icpA1 GLN 110 HE22 -0.35 0.01 -0.19 -0.04 7.69 7.13 1icpA1 ILE 111 H 0.03 0.54 0.30 -0.55 8.25 8.57 1icpA1 ILE 111 HA 0.09 0.32 0.93 -0.75 4.18 4.77 1icpA1 ILE 111 HB 0.08 -0.05 0.01 -0.04 1.89 1.89 1icpA1 ILE 111 HG12 0.04 0.11 -0.01 -0.04 1.49 1.59 1icpA1 ILE 111 HG13 0.30 -0.18 0.09 -0.04 1.21 1.38 1icpA1 ILE 111 HG23 -0.11 0.04 -0.24 -0.04 0.93 0.58 1icpA1 ILE 111 HD13 0.12 0.00 -0.04 -0.04 0.88 0.92 1icpA1 TRP 112 H 0.28 0.72 0.30 -0.55 7.97 8.72 1icpA1 TRP 112 HA 0.22 0.08 0.88 -0.75 4.62 5.05 1icpA1 TRP 112 HB2 0.19 0.02 -0.34 -0.04 3.23 3.06 1icpA1 TRP 112 HB3 0.05 0.07 -0.29 -0.04 3.23 3.02 1icpA1 TRP 112 HD1 -0.34 -0.01 -0.04 -0.04 7.22 6.79 1icpA1 TRP 112 HE1 -2.11 0.04 -0.12 -0.04 10.20 7.97 1icpA1 TRP 112 HE3 0.03 0.01 -0.58 -0.04 7.59 7.00 1icpA1 TRP 112 HZ2 -0.47 0.04 -0.08 -0.04 7.44 6.89 1icpA1 TRP 112 HZ3 0.04 0.06 -0.11 -0.04 7.13 7.08 1icpA1 TRP 112 HH2 -0.10 -0.01 -0.07 -0.04 7.19 6.97 1icpA1 HIS 113 H 0.31 0.30 0.18 -0.55 8.41 8.64 1icpA1 HIS 113 HA -0.42 0.12 0.75 -0.75 4.63 4.33 1icpA1 HIS 113 HB2 -0.31 0.06 -0.09 -0.04 3.26 2.88 1icpA1 HIS 113 HB3 0.14 -0.05 0.11 -0.04 3.20 3.36 1icpA1 HIS 113 HD2 -0.27 0.01 -0.06 -0.04 6.97 6.60 1icpA1 HIS 113 HE1 -0.11 0.17 -0.09 -0.04 7.75 7.67 1icpA1 VAL 114 H -0.75 0.42 0.17 -0.55 8.24 7.53 1icpA1 VAL 114 HA -0.00 0.01 0.48 -0.75 4.13 3.86 1icpA1 VAL 114 HB 0.04 0.07 0.00 -0.04 2.12 2.20 1icpA1 VAL 114 HG13 -0.86 0.01 -0.01 -0.04 0.97 0.08 1icpA1 VAL 114 HG23 -0.33 0.06 -0.47 -0.04 0.95 0.17 1icpA1 GLY 115 H 0.47 -0.01 -0.22 -0.55 8.43 8.13 1icpA1 GLY 115 HA2 0.16 0.14 0.36 -0.51 4.01 4.15 1icpA1 GLY 115 HA3 0.14 -0.04 0.48 -0.51 4.01 4.07 1icpA1 ARG 116 H 0.02 0.07 0.18 -0.55 8.46 8.17 1icpA1 ARG 116 HA 0.01 0.06 0.26 -0.75 4.34 3.92 1icpA1 ARG 116 HB2 -0.03 0.04 0.08 -0.04 1.90 1.96 1icpA1 ARG 116 HB3 -0.04 -0.08 0.00 -0.04 1.80 1.64 1icpA1 ARG 116 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.61 1icpA1 ARG 116 HG3 -0.10 0.01 -0.28 -0.04 1.67 1.26 1icpA1 ARG 116 HD2 -0.08 0.09 0.02 -0.04 3.22 3.21 1icpA1 ARG 116 HD3 -0.08 -0.11 0.00 -0.04 3.22 2.99 1icpA1 VAL 117 H 0.07 0.39 -0.53 -0.55 8.24 7.62 1icpA1 VAL 117 HA -0.13 0.08 0.53 -0.75 4.13 3.86 1icpA1 VAL 117 HB 0.33 -0.07 0.16 -0.04 2.12 2.49 1icpA1 VAL 117 HG13 0.14 -0.02 -0.00 -0.04 0.97 1.05 1icpA1 VAL 117 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1icpA1 SER 118 H 0.17 0.68 -0.09 -0.55 8.46 8.68 1icpA1 SER 118 HA 0.00 0.09 0.66 -0.75 4.49 4.49 1icpA1 SER 118 HB2 -0.11 0.04 -0.37 -0.04 3.95 3.46 1icpA1 SER 118 HB3 0.01 -0.02 -0.15 -0.04 3.93 3.73 1icpA1 ASN 119 H 0.24 0.30 0.23 -0.55 8.53 8.75 1icpA1 ASN 119 HA 0.08 0.04 0.90 -0.75 4.76 5.02 1icpA1 ASN 119 HB2 0.03 0.24 -0.03 -0.04 2.88 3.08 1icpA1 ASN 119 HB3 0.08 -0.07 0.05 -0.04 2.79 2.81 1icpA1 ASN 119 HD21 -0.04 -0.04 -0.07 -0.04 7.03 6.83 1icpA1 ASN 119 HD22 -0.07 0.52 -0.03 -0.04 7.74 8.12 1icpA1 LYS 120 H 0.01 0.17 0.14 -0.55 8.42 8.19 1icpA1 LYS 120 HA 0.01 0.28 0.36 -0.75 4.32 4.22 1icpA1 LYS 120 HB2 -0.01 0.28 -0.12 -0.04 1.87 1.98 1icpA1 LYS 120 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 1icpA1 LYS 120 HG2 -0.02 -0.14 0.07 -0.04 1.46 1.34 1icpA1 LYS 120 HG3 -0.03 -0.01 -0.14 -0.04 1.46 1.23 1icpA1 LYS 120 HD2 -0.02 0.19 -0.00 -0.04 1.69 1.82 1icpA1 LYS 120 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1icpA1 LYS 120 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1icpA1 LYS 120 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1icpA1 ASP 121 H -0.06 0.01 -0.39 -0.55 8.40 7.41 1icpA1 ASP 121 HA -0.08 0.12 0.41 -0.75 4.63 4.33 1icpA1 ASP 121 HB2 -0.27 -0.03 -0.03 -0.04 2.71 2.34 1icpA1 ASP 121 HB3 -0.23 0.02 0.03 -0.04 2.70 2.48 1icpA1 PHE 122 H 0.07 0.47 -0.33 -0.55 8.34 8.00 1icpA1 PHE 122 HA 0.01 0.08 0.68 -0.75 4.62 4.64 1icpA1 PHE 122 HB2 -0.07 0.08 0.09 -0.04 3.15 3.21 1icpA1 PHE 122 HB3 -0.09 0.03 -0.10 -0.04 3.06 2.86 1icpA1 PHE 122 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 1icpA1 PHE 122 HE2 0.03 -0.00 -0.22 -0.04 7.38 7.15 1icpA1 PHE 122 HZ 0.04 -0.08 -0.14 -0.04 7.32 7.09 1icpA1 GLN 123 H 0.05 0.16 -0.28 -0.55 8.47 7.86 1icpA1 GLN 123 HA -0.04 0.17 0.55 -0.75 4.36 4.28 1icpA1 GLN 123 HB2 -0.01 0.16 0.01 -0.04 2.15 2.28 1icpA1 GLN 123 HB3 -0.03 -0.05 -0.09 -0.04 2.02 1.80 1icpA1 GLN 123 HG2 0.02 0.01 -0.14 -0.04 2.40 2.24 1icpA1 GLN 123 HG3 -0.01 0.06 -0.43 -0.04 2.39 1.98 1icpA1 GLN 123 HE21 -0.15 0.26 0.01 -0.04 6.97 7.05 1icpA1 GLN 123 HE22 -0.04 -0.06 -0.09 -0.04 7.69 7.46 1icpA1 PRO 124 HA -0.02 0.04 0.45 -0.51 4.44 4.40 1icpA1 PRO 124 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 1icpA1 PRO 124 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1icpA1 PRO 124 HG2 -0.13 -0.06 -0.03 -0.04 2.03 1.77 1icpA1 PRO 124 HG3 -0.14 0.05 -0.01 -0.04 2.03 1.89 1icpA1 PRO 124 HD2 -0.07 0.09 0.08 -0.04 3.68 3.74 1icpA1 PRO 124 HD3 -0.11 0.26 0.05 -0.04 3.65 3.80 1icpA1 ASN 125 H -0.00 0.14 0.18 -0.55 8.53 8.30 1icpA1 ASN 125 HA -0.01 0.02 0.32 -0.75 4.76 4.34 1icpA1 ASN 125 HB2 -0.01 0.13 -0.05 -0.04 2.88 2.90 1icpA1 ASN 125 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 1icpA1 ASN 125 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1icpA1 ASN 125 HD22 -0.02 0.06 -0.18 -0.04 7.74 7.56 1icpA1 GLY 126 H -0.01 0.38 -0.47 -0.55 8.43 7.78 1icpA1 GLY 126 HA2 -0.02 0.32 0.25 -0.51 4.01 4.06 1icpA1 GLY 126 HA3 -0.02 -0.07 0.31 -0.51 4.01 3.73 1icpA1 GLU 127 H -0.02 0.44 -0.49 -0.55 8.60 7.98 1icpA1 GLU 127 HA -0.01 0.02 0.39 -0.75 4.29 3.93 1icpA1 GLU 127 HB2 -0.03 0.01 -0.02 -0.04 2.09 2.02 1icpA1 GLU 127 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.95 1icpA1 GLU 127 HG2 -0.02 -0.08 0.00 -0.04 2.34 2.20 1icpA1 GLU 127 HG3 -0.02 0.07 -0.08 -0.04 2.34 2.28 1icpA1 ASP 128 H -0.01 0.04 0.11 -0.55 8.40 7.99 1icpA1 ASP 128 HA -0.00 0.07 0.54 -0.75 4.63 4.49 1icpA1 ASP 128 HB2 -0.01 -0.11 0.08 -0.04 2.71 2.62 1icpA1 ASP 128 HB3 -0.01 0.21 0.04 -0.04 2.70 2.91 1icpA1 PRO 129 HA -0.01 0.06 0.32 -0.51 4.44 4.31 1icpA1 PRO 129 HB2 0.02 0.00 -0.17 -0.04 2.28 2.09 1icpA1 PRO 129 HB3 0.01 0.21 -0.05 -0.04 2.02 2.15 1icpA1 PRO 129 HG2 0.06 0.16 -0.28 -0.04 2.03 1.93 1icpA1 PRO 129 HG3 0.03 0.00 -0.31 -0.04 2.03 1.71 1icpA1 PRO 129 HD2 0.02 0.24 -0.13 -0.04 3.68 3.77 1icpA1 PRO 129 HD3 0.02 0.04 0.05 -0.04 3.65 3.71 1icpA1 ILE 130 H 0.03 0.16 0.07 -0.55 8.25 7.97 1icpA1 ILE 130 HA -0.03 0.32 1.00 -0.75 4.18 4.72 1icpA1 ILE 130 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 1icpA1 ILE 130 HG12 0.07 0.03 0.04 -0.04 1.49 1.59 1icpA1 ILE 130 HG13 -0.04 -0.06 -0.15 -0.04 1.21 0.91 1icpA1 ILE 130 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1icpA1 ILE 130 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 1icpA1 SER 131 H -0.08 0.56 0.27 -0.55 8.46 8.67 1icpA1 SER 131 HA -0.09 0.03 0.54 -0.75 4.49 4.22 1icpA1 SER 131 HB2 -0.06 0.06 -0.27 -0.04 3.95 3.63 1icpA1 SER 131 HB3 -0.11 0.34 -0.13 -0.04 3.93 3.99 1icpA1 CYS 132 H -0.48 0.19 0.11 -0.55 8.50 7.77 1icpA1 CYS 132 HA -0.75 0.06 0.53 -0.75 4.58 3.67 1icpA1 CYS 132 HB2 -1.13 0.01 0.07 -0.04 2.97 1.88 1icpA1 CYS 132 HB3 -2.68 -0.02 0.02 -0.04 2.97 0.25 1icpA1 THR 133 H -0.24 0.04 -0.18 -0.55 8.28 7.35 1icpA1 THR 133 HA -0.13 0.18 0.79 -0.75 4.39 4.48 1icpA1 THR 133 HB -0.15 0.10 -0.03 -0.04 4.32 4.19 1icpA1 THR 133 HG23 -0.12 -0.01 -0.05 -0.04 1.22 0.99 1icpA1 ASP 134 H -0.07 0.16 0.06 -0.55 8.40 8.00 1icpA1 ASP 134 HA -0.05 0.39 0.71 -0.75 4.63 4.93 1icpA1 ASP 134 HB2 -0.03 0.07 0.20 -0.04 2.71 2.91 1icpA1 ASP 134 HB3 -0.04 -0.12 -0.01 -0.04 2.70 2.49 1icpA1 ARG 135 H -0.06 0.07 -0.18 -0.55 8.46 7.74 1icpA1 ARG 135 HA -0.03 0.12 0.88 -0.75 4.34 4.55 1icpA1 ARG 135 HB2 -0.06 0.03 0.10 -0.04 1.90 1.92 1icpA1 ARG 135 HB3 -0.04 0.10 0.02 -0.04 1.80 1.84 1icpA1 ARG 135 HG2 -0.03 0.04 -0.05 -0.04 1.67 1.59 1icpA1 ARG 135 HG3 -0.05 -0.21 -0.11 -0.04 1.67 1.26 1icpA1 ARG 135 HD2 -0.04 0.05 0.01 -0.04 3.22 3.20 1icpA1 ARG 135 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.11 1icpA1 GLY 136 H -0.01 0.09 0.14 -0.55 8.43 8.10 1icpA1 GLY 136 HA2 -0.02 0.17 0.57 -0.51 4.01 4.22 1icpA1 GLY 136 HA3 0.02 0.02 0.21 -0.51 4.01 3.75 1icpA1 LEU 137 H -0.04 0.15 0.06 -0.55 8.37 8.00 1icpA1 LEU 137 HA -0.10 0.10 0.58 -0.75 4.35 4.17 1icpA1 LEU 137 HB2 -0.60 -0.03 -0.01 -0.04 1.64 0.96 1icpA1 LEU 137 HB3 -0.42 0.07 -0.00 -0.04 1.64 1.24 1icpA1 LEU 137 HG -0.26 -0.00 -0.08 -0.04 1.64 1.26 1icpA1 LEU 137 HD13 -0.77 -0.01 -0.07 -0.04 0.93 0.04 1icpA1 LEU 137 HD23 -0.20 0.02 -0.14 -0.04 0.89 0.52 1icpA1 THR 138 H -0.04 0.07 0.13 -0.55 8.28 7.89 1icpA1 THR 138 HA 0.07 0.11 0.61 -0.75 4.39 4.42 1icpA1 THR 138 HB 0.02 0.03 0.12 -0.04 4.32 4.45 1icpA1 THR 138 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1icpA1 PRO 139 HA 0.02 0.22 0.53 -0.51 4.44 4.71 1icpA1 PRO 139 HB2 -0.09 -0.04 -0.01 -0.04 2.28 2.09 1icpA1 PRO 139 HB3 -0.47 0.04 -0.00 -0.04 2.02 1.55 1icpA1 PRO 139 HG2 0.00 0.01 0.07 -0.04 2.03 2.06 1icpA1 PRO 139 HG3 -0.06 0.02 0.12 -0.04 2.03 2.06 1icpA1 PRO 139 HD2 0.03 0.07 0.19 -0.04 3.68 3.92 1icpA1 PRO 139 HD3 0.07 0.14 0.26 -0.04 3.65 4.08 1icpA1 GLN 140 H 0.01 0.56 0.32 -0.55 8.47 8.81 1icpA1 GLN 140 HA 0.05 0.16 0.88 -0.75 4.36 4.69 1icpA1 GLN 140 HB2 0.30 -0.04 0.00 -0.04 2.15 2.38 1icpA1 GLN 140 HB3 0.11 0.04 -0.01 -0.04 2.02 2.11 1icpA1 GLN 140 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 1icpA1 GLN 140 HG3 0.18 0.21 -0.32 -0.04 2.39 2.42 1icpA1 GLN 140 HE21 -0.29 -0.03 -0.02 -0.04 6.97 6.59 1icpA1 GLN 140 HE22 -0.25 0.05 -0.05 -0.04 7.69 7.40 1icpA1 ILE 141 H 0.03 0.15 0.13 -0.55 8.25 8.01 1icpA1 ILE 141 HA 0.01 0.10 0.65 -0.75 4.18 4.19 1icpA1 ILE 141 HB 0.04 -0.03 0.12 -0.04 1.89 1.97 1icpA1 ILE 141 HG12 0.01 0.04 -0.09 -0.04 1.49 1.41 1icpA1 ILE 141 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.12 1icpA1 ILE 141 HG23 0.04 0.07 -0.16 -0.04 0.93 0.84 1icpA1 ILE 141 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1icpA1 MET 142 H 0.03 0.71 0.33 -0.55 8.47 8.99 1icpA1 MET 142 HA 0.08 0.12 0.44 -0.75 4.52 4.41 1icpA1 MET 142 HB2 0.05 -0.09 0.06 -0.04 2.15 2.14 1icpA1 MET 142 HB3 0.08 -0.06 0.09 -0.04 2.03 2.09 1icpA1 MET 142 HG2 0.06 0.05 -0.06 -0.04 2.63 2.64 1icpA1 MET 142 HG3 0.02 0.02 -0.25 -0.04 2.56 2.31 1icpA1 MET 142 HE3 0.12 0.01 -0.01 -0.04 2.10 2.17 1icpA1 SER 143 H 0.06 0.17 0.14 -0.55 8.46 8.27 1icpA1 SER 143 HA 0.10 0.12 0.32 -0.75 4.49 4.28 1icpA1 SER 143 HB2 0.26 0.04 0.05 -0.04 3.95 4.26 1icpA1 SER 143 HB3 -0.13 0.02 0.12 -0.04 3.93 3.89 1icpA1 ASN 144 H 0.08 -0.00 -0.33 -0.55 8.53 7.73 1icpA1 ASN 144 HA 0.08 0.20 0.50 -0.75 4.76 4.79 1icpA1 ASN 144 HB2 0.05 0.06 0.12 -0.04 2.88 3.07 1icpA1 ASN 144 HB3 0.07 0.05 0.06 -0.04 2.79 2.93 1icpA1 ASN 144 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 1icpA1 ASN 144 HD22 0.05 0.10 0.00 -0.04 7.74 7.84 1icpA1 GLY 145 H 0.06 0.61 -0.41 -0.55 8.43 8.15 1icpA1 GLY 145 HA2 0.04 0.06 0.22 -0.51 4.01 3.83 1icpA1 GLY 145 HA3 0.04 0.09 0.37 -0.51 4.01 3.99 1icpA1 ILE 146 H 0.04 -0.17 -0.47 -0.55 8.25 7.10 1icpA1 ILE 146 HA 0.02 0.26 0.93 -0.75 4.18 4.65 1icpA1 ILE 146 HB 0.03 -0.10 -0.01 -0.04 1.89 1.76 1icpA1 ILE 146 HG12 0.02 0.03 -0.10 -0.04 1.49 1.40 1icpA1 ILE 146 HG13 0.03 0.19 -0.27 -0.04 1.21 1.12 1icpA1 ILE 146 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.79 1icpA1 ILE 146 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.82 1icpA1 ASP 147 H 0.03 -0.09 0.06 -0.55 8.40 7.85 1icpA1 ASP 147 HA 0.03 0.25 0.84 -0.75 4.63 5.00 1icpA1 ASP 147 HB2 0.03 -0.09 0.03 -0.04 2.71 2.64 1icpA1 ASP 147 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 1icpA1 ILE 148 H 0.03 0.21 0.17 -0.55 8.25 8.11 1icpA1 ILE 148 HA -0.03 0.17 1.03 -0.75 4.18 4.60 1icpA1 ILE 148 HB 0.05 -0.03 0.08 -0.04 1.89 1.95 1icpA1 ILE 148 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.27 1icpA1 ILE 148 HG13 0.01 -0.00 -0.24 -0.04 1.21 0.94 1icpA1 ILE 148 HG23 -0.32 0.00 -0.30 -0.04 0.93 0.28 1icpA1 ILE 148 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 1icpA1 ALA 149 H -0.09 0.85 0.33 -0.55 8.40 8.93 1icpA1 ALA 149 HA -0.14 0.07 0.76 -0.75 4.34 4.28 1icpA1 ALA 149 HB3 -0.21 0.00 0.02 -0.04 1.41 1.18 1icpA1 HIS 150 H -0.13 0.17 0.19 -0.55 8.41 8.09 1icpA1 HIS 150 HA -0.18 0.15 0.84 -0.75 4.63 4.68 1icpA1 HIS 150 HB2 -0.12 -0.05 0.07 -0.04 3.26 3.12 1icpA1 HIS 150 HB3 -0.07 0.08 0.01 -0.04 3.20 3.17 1icpA1 HIS 150 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 1icpA1 HIS 150 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.59 1icpA1 PHE 151 H 0.15 0.24 0.10 -0.55 8.34 8.27 1icpA1 PHE 151 HA 0.04 0.21 0.99 -0.75 4.62 5.10 1icpA1 PHE 151 HB2 0.00 0.01 0.02 -0.04 3.15 3.14 1icpA1 PHE 151 HB3 0.00 0.24 0.17 -0.04 3.06 3.43 1icpA1 PHE 151 HD2 -0.02 0.08 -0.25 -0.04 7.28 7.04 1icpA1 PHE 151 HE2 -0.05 0.03 -0.16 -0.04 7.38 7.16 1icpA1 PHE 151 HZ 0.01 -0.07 -0.13 -0.04 7.32 7.09 1icpA1 THR 152 H 0.14 0.43 0.40 -0.55 8.28 8.70 1icpA1 THR 152 HA 0.06 0.06 0.73 -0.75 4.39 4.49 1icpA1 THR 152 HB 0.05 0.07 0.08 -0.04 4.32 4.48 1icpA1 THR 152 HG23 0.01 0.09 0.01 -0.04 1.22 1.30 1icpA1 ARG 153 H 0.03 0.06 0.16 -0.55 8.46 8.17 1icpA1 ARG 153 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1icpA1 ARG 153 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 1icpA1 ARG 153 HB3 0.01 -0.07 0.14 -0.04 1.80 1.83 1icpA1 ARG 153 HG2 -0.01 0.03 -0.15 -0.04 1.67 1.49 1icpA1 ARG 153 HG3 -0.01 0.06 -0.13 -0.04 1.67 1.54 1icpA1 ARG 153 HD2 -0.01 0.07 0.12 -0.04 3.22 3.36 1icpA1 ARG 153 HD3 -0.01 -0.14 0.14 -0.04 3.22 3.18 1icpA1 PRO 154 HA -0.01 0.20 0.41 -0.51 4.44 4.53 1icpA1 PRO 154 HB2 -0.04 0.00 -0.37 -0.04 2.28 1.83 1icpA1 PRO 154 HB3 -0.02 -0.02 -0.24 -0.04 2.02 1.70 1icpA1 PRO 154 HG2 -0.05 -0.03 -0.32 -0.04 2.03 1.59 1icpA1 PRO 154 HG3 -0.05 0.03 -0.21 -0.04 2.03 1.76 1icpA1 PRO 154 HD2 -0.02 -0.06 -0.59 -0.04 3.68 2.97 1icpA1 PRO 154 HD3 -0.01 0.17 -0.04 -0.04 3.65 3.73 1icpA1 ARG 155 H -0.02 0.71 0.19 -0.55 8.46 8.79 1icpA1 ARG 155 HA -0.03 0.06 0.63 -0.75 4.34 4.25 1icpA1 ARG 155 HB2 -0.02 0.00 0.02 -0.04 1.90 1.86 1icpA1 ARG 155 HB3 -0.03 0.00 0.05 -0.04 1.80 1.79 1icpA1 ARG 155 HG2 -0.03 0.05 -0.33 -0.04 1.67 1.32 1icpA1 ARG 155 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1icpA1 ARG 155 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1icpA1 ARG 155 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.14 1icpA1 ARG 156 H -0.04 0.10 0.00 -0.55 8.46 7.96 1icpA1 ARG 156 HA -0.09 0.21 0.22 -0.75 4.34 3.92 1icpA1 ARG 156 HB2 -0.06 -0.06 -0.25 -0.04 1.90 1.49 1icpA1 ARG 156 HB3 -0.05 -0.07 0.00 -0.04 1.80 1.65 1icpA1 ARG 156 HG2 -0.07 0.19 -0.26 -0.04 1.67 1.49 1icpA1 ARG 156 HG3 -0.11 0.15 -0.32 -0.04 1.67 1.34 1icpA1 ARG 156 HD2 -0.04 -0.06 -0.07 -0.04 3.22 3.01 1icpA1 ARG 156 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1icpA1 LEU 157 H -0.09 0.65 0.28 -0.55 8.37 8.66 1icpA1 LEU 157 HA -0.05 -0.02 0.37 -0.75 4.35 3.91 1icpA1 LEU 157 HB2 -0.04 0.03 0.05 -0.04 1.64 1.65 1icpA1 LEU 157 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.43 1icpA1 LEU 157 HG -0.06 0.03 0.05 -0.04 1.64 1.62 1icpA1 LEU 157 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.64 1icpA1 LEU 157 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 1icpA1 THR 158 H -0.03 0.06 0.16 -0.55 8.28 7.92 1icpA1 THR 158 HA -0.00 0.22 0.60 -0.75 4.39 4.45 1icpA1 THR 158 HB 0.01 -0.05 0.14 -0.04 4.32 4.37 1icpA1 THR 158 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1icpA1 THR 159 H 0.04 0.20 0.16 -0.55 8.28 8.13 1icpA1 THR 159 HA 0.12 0.10 0.38 -0.75 4.39 4.24 1icpA1 THR 159 HB 0.07 0.01 0.11 -0.04 4.32 4.48 1icpA1 THR 159 HG23 0.19 0.01 0.01 -0.04 1.22 1.39 1icpA1 ASP 160 H 0.03 0.08 -0.15 -0.55 8.40 7.81 1icpA1 ASP 160 HA 0.05 0.20 0.57 -0.75 4.63 4.70 1icpA1 ASP 160 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1icpA1 ASP 160 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 1icpA1 GLU 161 H -0.01 0.27 -0.50 -0.55 8.60 7.81 1icpA1 GLU 161 HA -0.01 0.14 0.60 -0.75 4.29 4.26 1icpA1 GLU 161 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1icpA1 GLU 161 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 1icpA1 GLU 161 HG2 -0.02 0.05 0.02 -0.04 2.34 2.36 1icpA1 GLU 161 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1icpA1 ILE 162 H -0.07 0.35 -0.16 -0.55 8.25 7.82 1icpA1 ILE 162 HA -0.14 -0.02 0.32 -0.75 4.18 3.58 1icpA1 ILE 162 HB -0.29 0.22 0.12 -0.04 1.89 1.90 1icpA1 ILE 162 HG12 -0.43 -0.05 -0.04 -0.04 1.49 0.93 1icpA1 ILE 162 HG13 -0.19 0.08 -0.05 -0.04 1.21 1.01 1icpA1 ILE 162 HG23 -0.64 -0.02 -0.15 -0.04 0.93 0.09 1icpA1 ILE 162 HD13 -0.58 -0.00 -0.07 -0.04 0.88 0.19 1icpA1 PRO 163 HA 0.06 0.04 0.41 -0.51 4.44 4.44 1icpA1 PRO 163 HB2 0.03 0.08 -0.05 -0.04 2.28 2.31 1icpA1 PRO 163 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1icpA1 PRO 163 HG2 0.07 0.06 0.02 -0.04 2.03 2.14 1icpA1 PRO 163 HG3 0.12 0.02 0.01 -0.04 2.03 2.14 1icpA1 PRO 163 HD2 0.02 0.24 -0.44 -0.04 3.68 3.46 1icpA1 PRO 163 HD3 0.04 0.23 0.06 -0.04 3.65 3.94 1icpA1 GLN 164 H 0.01 0.40 -0.45 -0.55 8.47 7.88 1icpA1 GLN 164 HA 0.01 0.07 0.46 -0.75 4.36 4.15 1icpA1 GLN 164 HB2 -0.01 0.28 0.16 -0.04 2.15 2.54 1icpA1 GLN 164 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1icpA1 GLN 164 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 1icpA1 GLN 164 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1icpA1 GLN 164 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 1icpA1 GLN 164 HE22 0.00 0.18 0.08 -0.04 7.69 7.91 1icpA1 ILE 165 H 0.02 0.37 -0.14 -0.55 8.25 7.94 1icpA1 ILE 165 HA 0.01 0.04 0.46 -0.75 4.18 3.93 1icpA1 ILE 165 HB 0.14 0.14 0.07 -0.04 1.89 2.20 1icpA1 ILE 165 HG12 -0.05 0.11 -0.03 -0.04 1.49 1.49 1icpA1 ILE 165 HG13 -0.10 -0.02 -0.07 -0.04 1.21 0.98 1icpA1 ILE 165 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 1icpA1 ILE 165 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 1icpA1 VAL 166 H 0.12 0.47 -0.13 -0.55 8.24 8.14 1icpA1 VAL 166 HA 0.05 0.01 0.39 -0.75 4.13 3.83 1icpA1 VAL 166 HB 0.04 0.16 0.14 -0.04 2.12 2.42 1icpA1 VAL 166 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 1icpA1 VAL 166 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.89 1icpA1 ASN 167 H 0.05 0.48 -0.32 -0.55 8.53 8.19 1icpA1 ASN 167 HA 0.03 0.03 0.38 -0.75 4.76 4.45 1icpA1 ASN 167 HB2 0.02 0.07 0.13 -0.04 2.88 3.07 1icpA1 ASN 167 HB3 0.02 0.18 0.13 -0.04 2.79 3.07 1icpA1 ASN 167 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.99 1icpA1 ASN 167 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1icpA1 GLU 168 H 0.04 0.27 -0.45 -0.55 8.60 7.91 1icpA1 GLU 168 HA -0.02 0.05 0.48 -0.75 4.29 4.05 1icpA1 GLU 168 HB2 -0.11 0.14 0.11 -0.04 2.09 2.19 1icpA1 GLU 168 HB3 -0.13 -0.03 -0.02 -0.04 1.99 1.76 1icpA1 GLU 168 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1icpA1 GLU 168 HG3 -0.03 0.24 0.14 -0.04 2.34 2.65 1icpA1 PHE 169 H 0.18 0.41 -0.20 -0.55 8.34 8.18 1icpA1 PHE 169 HA -0.00 -0.00 0.45 -0.75 4.62 4.31 1icpA1 PHE 169 HB2 -0.09 0.21 0.17 -0.04 3.15 3.39 1icpA1 PHE 169 HB3 -0.08 0.00 -0.03 -0.04 3.06 2.91 1icpA1 PHE 169 HD2 -0.04 0.12 -0.02 -0.04 7.28 7.29 1icpA1 PHE 169 HE2 0.09 0.01 -0.12 -0.04 7.38 7.32 1icpA1 PHE 169 HZ 0.14 -0.10 -0.03 -0.04 7.32 7.29 1icpA1 ARG 170 H 0.09 0.38 -0.19 -0.55 8.46 8.19 1icpA1 ARG 170 HA 0.02 0.04 0.33 -0.75 4.34 3.99 1icpA1 ARG 170 HB2 0.02 -0.03 -0.02 -0.04 1.90 1.82 1icpA1 ARG 170 HB3 0.03 0.07 0.18 -0.04 1.80 2.04 1icpA1 ARG 170 HG2 0.01 -0.01 -0.29 -0.04 1.67 1.34 1icpA1 ARG 170 HG3 0.00 0.05 -0.04 -0.04 1.67 1.64 1icpA1 ARG 170 HD2 0.00 0.04 -0.02 -0.04 3.22 3.21 1icpA1 ARG 170 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1icpA1 VAL 171 H 0.02 0.64 -0.05 -0.55 8.24 8.30 1icpA1 VAL 171 HA 0.02 0.03 0.44 -0.75 4.13 3.86 1icpA1 VAL 171 HB 0.02 0.07 0.20 -0.04 2.12 2.37 1icpA1 VAL 171 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.93 1icpA1 VAL 171 HG23 0.02 0.04 0.08 -0.04 0.95 1.04 1icpA1 ALA 172 H 0.01 0.53 -0.18 -0.55 8.40 8.21 1icpA1 ALA 172 HA 0.02 0.09 0.42 -0.75 4.34 4.11 1icpA1 ALA 172 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1icpA1 ALA 173 H -0.00 0.56 -0.23 -0.55 8.40 8.18 1icpA1 ALA 173 HA -0.11 -0.02 0.37 -0.75 4.34 3.83 1icpA1 ALA 173 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 1icpA1 ARG 174 H -0.01 0.43 -0.17 -0.55 8.46 8.16 1icpA1 ARG 174 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1icpA1 ARG 174 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 1icpA1 ARG 174 HB3 0.01 0.10 0.19 -0.04 1.80 2.05 1icpA1 ARG 174 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 1icpA1 ARG 174 HG3 0.01 -0.05 -0.12 -0.04 1.67 1.46 1icpA1 ARG 174 HD2 -0.01 0.06 0.02 -0.04 3.22 3.25 1icpA1 ARG 174 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1icpA1 ASN 175 H -0.00 0.64 -0.06 -0.55 8.53 8.56 1icpA1 ASN 175 HA 0.02 -0.05 0.38 -0.75 4.76 4.35 1icpA1 ASN 175 HB2 0.01 0.17 0.20 -0.04 2.88 3.22 1icpA1 ASN 175 HB3 0.04 -0.10 0.06 -0.04 2.79 2.74 1icpA1 ASN 175 HD21 0.09 -0.12 -0.01 -0.04 7.03 6.95 1icpA1 ASN 175 HD22 0.09 0.44 0.23 -0.04 7.74 8.46 1icpA1 ALA 176 H -0.08 0.48 -0.34 -0.55 8.40 7.91 1icpA1 ALA 176 HA -0.05 -0.02 0.43 -0.75 4.34 3.95 1icpA1 ALA 176 HB3 -0.37 0.03 0.06 -0.04 1.41 1.09 1icpA1 ILE 177 H -0.04 0.49 -0.12 -0.55 8.25 8.03 1icpA1 ILE 177 HA 0.02 0.18 0.38 -0.75 4.18 4.01 1icpA1 ILE 177 HB -0.01 0.10 0.21 -0.04 1.89 2.14 1icpA1 ILE 177 HG12 -0.06 0.17 0.07 -0.04 1.49 1.62 1icpA1 ILE 177 HG13 -0.04 -0.04 0.02 -0.04 1.21 1.12 1icpA1 ILE 177 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.83 1icpA1 ILE 177 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 1icpA1 GLU 178 H 0.01 0.55 -0.14 -0.55 8.60 8.47 1icpA1 GLU 178 HA 0.02 0.01 0.38 -0.75 4.29 3.95 1icpA1 GLU 178 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 1icpA1 GLU 178 HB3 0.03 0.09 0.16 -0.04 1.99 2.23 1icpA1 GLU 178 HG2 0.03 0.02 -0.25 -0.04 2.34 2.11 1icpA1 GLU 178 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1icpA1 ALA 179 H 0.05 0.43 -0.32 -0.55 8.40 8.02 1icpA1 ALA 179 HA 0.04 0.00 0.47 -0.75 4.34 4.10 1icpA1 ALA 179 HB3 0.10 -0.03 0.14 -0.04 1.41 1.58 1icpA1 GLY 180 H 0.03 0.47 -0.64 -0.55 8.43 7.73 1icpA1 GLY 180 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1icpA1 GLY 180 HA3 0.01 0.05 0.70 -0.51 4.01 4.26 1icpA1 PHE 181 H 0.04 0.32 -0.09 -0.55 8.34 8.07 1icpA1 PHE 181 HA -0.09 -0.02 0.39 -0.75 4.62 4.14 1icpA1 PHE 181 HB2 -0.27 0.02 -0.12 -0.04 3.15 2.74 1icpA1 PHE 181 HB3 -0.32 0.04 0.09 -0.04 3.06 2.83 1icpA1 PHE 181 HD2 -0.60 0.13 -0.16 -0.04 7.28 6.61 1icpA1 PHE 181 HE2 -1.77 -0.02 -0.13 -0.04 7.38 5.41 1icpA1 PHE 181 HZ -2.23 -0.04 -0.07 -0.04 7.32 4.93 1icpA1 ASP 182 H 0.20 0.36 0.37 -0.55 8.40 8.78 1icpA1 ASP 182 HA 0.16 0.12 0.58 -0.75 4.63 4.73 1icpA1 ASP 182 HB2 0.14 -0.04 0.03 -0.04 2.71 2.81 1icpA1 ASP 182 HB3 0.11 -0.01 0.07 -0.04 2.70 2.83 1icpA1 GLY 183 H -0.34 0.26 0.08 -0.55 8.43 7.88 1icpA1 GLY 183 HA2 -0.47 0.17 0.45 -0.51 4.01 3.65 1icpA1 GLY 183 HA3 -1.71 0.02 0.33 -0.51 4.01 2.13 1icpA1 VAL 184 H -0.52 0.65 0.36 -0.55 8.24 8.17 1icpA1 VAL 184 HA -0.33 0.10 1.01 -0.75 4.13 4.16 1icpA1 VAL 184 HB -0.20 0.03 0.10 -0.04 2.12 2.01 1icpA1 VAL 184 HG13 -0.28 -0.00 -0.15 -0.04 0.97 0.49 1icpA1 VAL 184 HG23 -0.13 -0.01 -0.07 -0.04 0.95 0.71 1icpA1 GLU 185 H -0.06 0.63 0.11 -0.55 8.60 8.73 1icpA1 GLU 185 HA 0.01 0.21 0.83 -0.75 4.29 4.59 1icpA1 GLU 185 HB2 0.27 0.04 -0.26 -0.04 2.09 2.10 1icpA1 GLU 185 HB3 0.06 -0.05 -0.10 -0.04 1.99 1.85 1icpA1 GLU 185 HG2 0.02 0.01 -0.48 -0.04 2.34 1.85 1icpA1 GLU 185 HG3 0.15 -0.04 -0.39 -0.04 2.34 2.02 1icpA1 ILE 186 H -0.05 0.69 0.30 -0.55 8.25 8.64 1icpA1 ILE 186 HA 0.06 0.10 0.65 -0.75 4.18 4.24 1icpA1 ILE 186 HB -0.10 -0.04 0.27 -0.04 1.89 1.98 1icpA1 ILE 186 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.33 1icpA1 ILE 186 HG13 -0.08 0.08 0.01 -0.04 1.21 1.19 1icpA1 ILE 186 HG23 -0.21 -0.02 -0.19 -0.04 0.93 0.47 1icpA1 ILE 186 HD13 -0.18 0.01 -0.09 -0.04 0.88 0.57 1icpA1 HIS 187 H 0.28 0.61 0.31 -0.55 8.41 9.06 1icpA1 HIS 187 HA 0.01 0.05 0.56 -0.75 4.63 4.51 1icpA1 HIS 187 HB2 0.10 0.13 -0.02 -0.04 3.26 3.43 1icpA1 HIS 187 HB3 0.34 -0.11 0.31 -0.04 3.20 3.70 1icpA1 HIS 187 HD2 -0.71 -0.01 -0.12 -0.04 6.97 6.07 1icpA1 HIS 187 HE1 0.20 -0.07 -0.35 -0.04 7.75 7.49 1icpA1 GLY 188 H 0.06 0.56 0.32 -0.55 8.43 8.81 1icpA1 GLY 188 HA2 0.11 0.00 0.79 -0.51 4.01 4.40 1icpA1 GLY 188 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1icpA1 ALA 189 H 0.54 0.09 -0.39 -0.55 8.40 8.10 1icpA1 ALA 189 HA -0.01 0.20 0.99 -0.75 4.34 4.76 1icpA1 ALA 189 HB3 -0.41 -0.01 -0.22 -0.04 1.41 0.73 1icpA1 HIS 190 H -0.21 0.14 0.08 -0.55 8.41 7.88 1icpA1 HIS 190 HA 0.07 0.04 0.26 -0.75 4.63 4.24 1icpA1 HIS 190 HB2 0.21 0.08 -0.26 -0.04 3.26 3.26 1icpA1 HIS 190 HB3 -0.05 0.03 0.08 -0.04 3.20 3.22 1icpA1 HIS 190 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.89 1icpA1 HIS 190 HE1 -0.13 0.06 -0.10 -0.04 7.75 7.53 1icpA1 GLY 191 H 0.05 0.04 -0.29 -0.55 8.43 7.67 1icpA1 GLY 191 HA2 -0.01 0.00 0.16 -0.51 4.01 3.65 1icpA1 GLY 191 HA3 -0.08 0.26 0.31 -0.51 4.01 3.99 1icpA1 TYR 192 H 0.04 0.27 -0.34 -0.55 8.29 7.71 1icpA1 TYR 192 HA 0.16 0.30 0.65 -0.75 4.56 4.92 1icpA1 TYR 192 HB2 0.10 0.03 0.06 -0.04 3.06 3.21 1icpA1 TYR 192 HB3 0.26 0.04 0.18 -0.04 2.98 3.41 1icpA1 TYR 192 HD2 0.04 0.06 -0.00 -0.04 7.15 7.20 1icpA1 TYR 192 HE2 0.37 -0.02 -0.05 -0.04 6.85 7.11 1icpA1 LEU 193 H 0.35 0.52 0.09 -0.55 8.37 8.79 1icpA1 LEU 193 HA 0.21 0.02 0.20 -0.75 4.35 4.03 1icpA1 LEU 193 HB2 0.29 -0.06 -0.08 -0.04 1.64 1.74 1icpA1 LEU 193 HB3 0.40 -0.00 0.09 -0.04 1.64 2.09 1icpA1 LEU 193 HG 0.40 0.01 -0.29 -0.04 1.64 1.72 1icpA1 LEU 193 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 1icpA1 LEU 193 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.61 1icpA1 ILE 194 H 0.33 0.20 -0.08 -0.55 8.25 8.15 1icpA1 ILE 194 HA 0.49 0.05 0.41 -0.75 4.18 4.37 1icpA1 ILE 194 HB 0.11 0.08 0.14 -0.04 1.89 2.18 1icpA1 ILE 194 HG12 -0.36 -0.02 -0.06 -0.04 1.49 1.02 1icpA1 ILE 194 HG13 0.14 -0.07 0.05 -0.04 1.21 1.29 1icpA1 ILE 194 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 1icpA1 ILE 194 HD13 -0.61 0.04 -0.14 -0.04 0.88 0.14 1icpA1 ASP 195 H 0.20 0.14 -0.33 -0.55 8.40 7.85 1icpA1 ASP 195 HA 0.10 0.07 0.38 -0.75 4.63 4.43 1icpA1 ASP 195 HB2 0.11 -0.00 -0.33 -0.04 2.71 2.45 1icpA1 ASP 195 HB3 0.08 0.05 -0.15 -0.04 2.70 2.64 1icpA1 GLN 196 H 0.15 0.56 -0.36 -0.55 8.47 8.27 1icpA1 GLN 196 HA -0.02 0.06 0.32 -0.75 4.36 3.97 1icpA1 GLN 196 HB2 0.05 0.15 0.09 -0.04 2.15 2.40 1icpA1 GLN 196 HB3 -0.14 -0.16 -0.03 -0.04 2.02 1.65 1icpA1 GLN 196 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.32 1icpA1 GLN 196 HG3 0.02 0.18 -0.18 -0.04 2.39 2.37 1icpA1 GLN 196 HE21 0.12 0.10 0.16 -0.04 6.97 7.31 1icpA1 GLN 196 HE22 0.07 0.73 0.11 -0.04 7.69 8.57 1icpA1 PHE 197 H 0.34 0.30 -0.27 -0.55 8.34 8.16 1icpA1 PHE 197 HA -0.02 -0.01 0.54 -0.75 4.62 4.37 1icpA1 PHE 197 HB2 0.18 0.10 0.20 -0.04 3.15 3.58 1icpA1 PHE 197 HB3 0.11 0.13 0.10 -0.04 3.06 3.35 1icpA1 PHE 197 HD2 -0.11 0.25 0.09 -0.04 7.28 7.47 1icpA1 PHE 197 HE2 -0.49 -0.04 -0.06 -0.04 7.38 6.75 1icpA1 PHE 197 HZ -0.56 -0.01 -0.11 -0.04 7.32 6.61 1icpA1 MET 198 H 0.19 0.22 -0.12 -0.55 8.47 8.21 1icpA1 MET 198 HA 0.11 0.12 0.38 -0.75 4.52 4.37 1icpA1 MET 198 HB2 0.08 0.03 0.15 -0.04 2.15 2.36 1icpA1 MET 198 HB3 0.05 -0.10 -0.06 -0.04 2.03 1.88 1icpA1 MET 198 HG2 0.11 -0.01 -0.02 -0.04 2.63 2.67 1icpA1 MET 198 HG3 0.12 0.09 0.07 -0.04 2.56 2.80 1icpA1 MET 198 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.04 1icpA1 LYS 199 H 0.03 0.62 -0.06 -0.55 8.42 8.46 1icpA1 LYS 199 HA -0.02 -0.05 0.51 -0.75 4.32 4.00 1icpA1 LYS 199 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 1icpA1 LYS 199 HB3 -0.05 0.12 -0.17 -0.04 1.79 1.64 1icpA1 LYS 199 HG2 0.01 0.03 0.03 -0.04 1.46 1.50 1icpA1 LYS 199 HG3 -0.01 0.15 -0.04 -0.04 1.46 1.52 1icpA1 LYS 199 HD2 -0.05 -0.03 -0.29 -0.04 1.69 1.28 1icpA1 LYS 199 HD3 -0.03 -0.13 -0.14 -0.04 1.68 1.34 1icpA1 LYS 199 HE2 -0.03 0.06 0.08 -0.04 2.99 3.06 1icpA1 LYS 199 HE3 -0.00 -0.16 -0.05 -0.04 2.99 2.74 1icpA1 ASP 200 H -0.04 0.03 0.26 -0.55 8.40 8.11 1icpA1 ASP 200 HA -0.03 0.25 0.51 -0.75 4.63 4.61 1icpA1 ASP 200 HB2 -0.03 0.07 0.15 -0.04 2.71 2.85 1icpA1 ASP 200 HB3 -0.03 0.02 0.12 -0.04 2.70 2.78 1icpA1 GLN 201 H -0.07 0.29 -0.22 -0.55 8.47 7.94 1icpA1 GLN 201 HA -0.05 0.09 0.58 -0.75 4.36 4.22 1icpA1 GLN 201 HB2 -0.10 0.14 0.01 -0.04 2.15 2.15 1icpA1 GLN 201 HB3 -0.08 0.02 0.03 -0.04 2.02 1.95 1icpA1 GLN 201 HG2 -0.10 -0.06 -0.38 -0.04 2.40 1.82 1icpA1 GLN 201 HG3 -0.12 -0.07 -0.17 -0.04 2.39 2.00 1icpA1 GLN 201 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 1icpA1 GLN 201 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.56 1icpA1 VAL 202 H -0.06 0.20 -0.32 -0.55 8.24 7.51 1icpA1 VAL 202 HA -0.08 0.18 0.90 -0.75 4.13 4.38 1icpA1 VAL 202 HB -0.08 0.30 0.22 -0.04 2.12 2.51 1icpA1 VAL 202 HG13 -0.11 -0.06 -0.04 -0.04 0.97 0.72 1icpA1 VAL 202 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1icpA1 ASN 203 H -0.07 0.64 0.19 -0.55 8.53 8.74 1icpA1 ASN 203 HA -0.16 -0.04 0.57 -0.75 4.76 4.38 1icpA1 ASN 203 HB2 -0.09 0.21 0.24 -0.04 2.88 3.19 1icpA1 ASN 203 HB3 -0.03 -0.02 0.16 -0.04 2.79 2.86 1icpA1 ASN 203 HD21 0.17 0.43 0.26 -0.04 7.03 7.85 1icpA1 ASN 203 HD22 0.12 0.38 0.34 -0.04 7.74 8.54 1icpA1 ASP 204 H -0.09 0.22 0.12 -0.55 8.40 8.10 1icpA1 ASP 204 HA -0.04 0.21 0.81 -0.75 4.63 4.85 1icpA1 ASP 204 HB2 -0.04 -0.03 0.15 -0.04 2.71 2.76 1icpA1 ASP 204 HB3 -0.05 0.08 -0.07 -0.04 2.70 2.62 1icpA1 ARG 205 H -0.05 0.08 -0.26 -0.55 8.46 7.68 1icpA1 ARG 205 HA -0.03 0.09 0.47 -0.75 4.34 4.12 1icpA1 ARG 205 HB2 0.04 0.03 -0.18 -0.04 1.90 1.75 1icpA1 ARG 205 HB3 0.04 -0.23 -0.04 -0.04 1.80 1.54 1icpA1 ARG 205 HG2 -0.08 0.15 0.09 -0.04 1.67 1.79 1icpA1 ARG 205 HG3 -0.14 -0.04 0.03 -0.04 1.67 1.48 1icpA1 ARG 205 HD2 -0.18 -0.01 0.07 -0.04 3.22 3.06 1icpA1 ARG 205 HD3 0.16 0.11 -0.15 -0.04 3.22 3.30 1icpA1 SER 206 H 0.01 0.09 0.11 -0.55 8.46 8.12 1icpA1 SER 206 HA 0.00 0.28 0.83 -0.75 4.49 4.85 1icpA1 SER 206 HB2 -0.00 -0.00 0.18 -0.04 3.95 4.09 1icpA1 SER 206 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.94 1icpA1 ASP 207 H 0.05 -0.02 -0.11 -0.55 8.40 7.77 1icpA1 ASP 207 HA 0.02 0.27 0.82 -0.75 4.63 4.99 1icpA1 ASP 207 HB2 0.06 -0.03 0.21 -0.04 2.71 2.91 1icpA1 ASP 207 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 1icpA1 LYS 208 H -0.01 0.13 0.13 -0.55 8.42 8.12 1icpA1 LYS 208 HA -0.06 0.18 0.41 -0.75 4.32 4.10 1icpA1 LYS 208 HB2 -0.19 0.05 0.13 -0.04 1.87 1.82 1icpA1 LYS 208 HB3 -0.09 0.02 0.12 -0.04 1.79 1.79 1icpA1 LYS 208 HG2 -0.11 -0.10 0.08 -0.04 1.46 1.30 1icpA1 LYS 208 HG3 -0.72 0.04 -0.17 -0.04 1.46 0.57 1icpA1 LYS 208 HD2 -0.23 0.04 -0.02 -0.04 1.69 1.44 1icpA1 LYS 208 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 1icpA1 LYS 208 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1icpA1 LYS 208 HE3 -0.30 0.01 -0.05 -0.04 2.99 2.61 1icpA1 TYR 209 H 0.14 -0.06 -0.53 -0.55 8.29 7.29 1icpA1 TYR 209 HA 0.08 0.30 0.78 -0.75 4.56 4.97 1icpA1 TYR 209 HB2 0.13 -0.08 -0.00 -0.04 3.06 3.07 1icpA1 TYR 209 HB3 0.27 0.05 0.16 -0.04 2.98 3.41 1icpA1 TYR 209 HD2 0.04 -0.06 0.00 -0.04 7.15 7.09 1icpA1 TYR 209 HE2 0.03 0.04 -0.08 -0.04 6.85 6.80 1icpA1 GLY 210 H 0.06 0.46 -0.35 -0.55 8.43 8.05 1icpA1 GLY 210 HA2 0.07 0.14 0.37 -0.51 4.01 4.07 1icpA1 GLY 210 HA3 0.05 0.01 0.17 -0.51 4.01 3.74 1icpA1 GLY 211 H 0.00 0.23 0.07 -0.55 8.43 8.19 1icpA1 GLY 211 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1icpA1 GLY 211 HA3 -0.01 0.18 0.62 -0.51 4.01 4.29 1icpA1 SER 212 H -0.02 0.22 -0.32 -0.55 8.46 7.80 1icpA1 SER 212 HA -0.04 0.18 0.58 -0.75 4.49 4.45 1icpA1 SER 212 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 1icpA1 SER 212 HB3 -0.03 0.20 -0.20 -0.04 3.93 3.85 1icpA1 LEU 213 H -0.10 0.21 0.13 -0.55 8.37 8.06 1icpA1 LEU 213 HA -0.11 0.14 0.37 -0.75 4.35 3.99 1icpA1 LEU 213 HB2 -0.13 0.01 0.13 -0.04 1.64 1.61 1icpA1 LEU 213 HB3 -0.31 -0.02 0.10 -0.04 1.64 1.37 1icpA1 LEU 213 HG -0.49 0.04 -0.14 -0.04 1.64 1.01 1icpA1 LEU 213 HD13 -0.06 -0.00 0.04 -0.04 0.93 0.87 1icpA1 LEU 213 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67 1icpA1 GLU 214 H -0.25 0.07 -0.17 -0.55 8.60 7.70 1icpA1 GLU 214 HA -0.38 0.11 0.31 -0.75 4.29 3.57 1icpA1 GLU 214 HB2 -0.14 0.04 0.05 -0.04 2.09 2.00 1icpA1 GLU 214 HB3 -0.09 -0.07 0.03 -0.04 1.99 1.82 1icpA1 GLU 214 HG2 0.00 0.05 -0.37 -0.04 2.34 1.98 1icpA1 GLU 214 HG3 0.10 0.03 -0.06 -0.04 2.34 2.37 1icpA1 ASN 215 H -0.05 0.02 -0.34 -0.55 8.53 7.61 1icpA1 ASN 215 HA -0.01 0.11 0.44 -0.75 4.76 4.55 1icpA1 ASN 215 HB2 -0.01 -0.18 -0.18 -0.04 2.88 2.47 1icpA1 ASN 215 HB3 0.02 -0.10 -0.35 -0.04 2.79 2.32 1icpA1 ASN 215 HD21 -0.03 -0.11 -0.01 -0.04 7.03 6.84 1icpA1 ASN 215 HD22 -0.01 0.55 0.09 -0.04 7.74 8.33 1icpA1 ARG 216 H 0.01 0.56 -0.17 -0.55 8.46 8.31 1icpA1 ARG 216 HA 0.17 0.22 0.40 -0.75 4.34 4.37 1icpA1 ARG 216 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 1icpA1 ARG 216 HB3 0.07 0.16 0.19 -0.04 1.80 2.19 1icpA1 ARG 216 HG2 0.05 0.03 0.10 -0.04 1.67 1.81 1icpA1 ARG 216 HG3 0.01 -0.13 -0.03 -0.04 1.67 1.47 1icpA1 ARG 216 HD2 0.01 0.16 -0.33 -0.04 3.22 3.02 1icpA1 ARG 216 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 1icpA1 CYS 217 H 0.06 0.39 -0.41 -0.55 8.50 8.00 1icpA1 CYS 217 HA 0.13 0.08 0.69 -0.75 4.58 4.73 1icpA1 CYS 217 HB2 0.30 0.12 0.04 -0.04 2.97 3.38 1icpA1 CYS 217 HB3 0.23 -0.09 0.07 -0.04 2.97 3.14 1icpA1 ARG 218 H 0.13 0.44 -0.36 -0.55 8.46 8.11 1icpA1 ARG 218 HA 0.09 0.03 0.34 -0.75 4.34 4.05 1icpA1 ARG 218 HB2 0.01 0.09 0.19 -0.04 1.90 2.15 1icpA1 ARG 218 HB3 0.12 0.05 0.15 -0.04 1.80 2.09 1icpA1 ARG 218 HG2 0.08 -0.08 -0.25 -0.04 1.67 1.38 1icpA1 ARG 218 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 1icpA1 ARG 218 HD2 -1.05 -0.07 -0.13 -0.04 3.22 1.92 1icpA1 ARG 218 HD3 -0.30 -0.06 -0.06 -0.04 3.22 2.76 1icpA1 PHE 219 H 0.30 0.30 -0.20 -0.55 8.34 8.20 1icpA1 PHE 219 HA -0.06 0.02 0.36 -0.75 4.62 4.18 1icpA1 PHE 219 HB2 -0.63 0.03 0.08 -0.04 3.15 2.59 1icpA1 PHE 219 HB3 -0.34 0.09 0.07 -0.04 3.06 2.84 1icpA1 PHE 219 HD2 -0.41 0.04 -0.03 -0.04 7.28 6.83 1icpA1 PHE 219 HE2 -0.16 -0.03 -0.19 -0.04 7.38 6.96 1icpA1 PHE 219 HZ -0.03 -0.03 -0.17 -0.04 7.32 7.05 1icpA1 ALA 220 H 0.03 0.23 -0.21 -0.55 8.40 7.90 1icpA1 ALA 220 HA -0.43 -0.01 0.40 -0.75 4.34 3.55 1icpA1 ALA 220 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 1icpA1 LEU 221 H -0.05 0.58 -0.14 -0.55 8.37 8.22 1icpA1 LEU 221 HA -0.24 0.03 0.47 -0.75 4.35 3.86 1icpA1 LEU 221 HB2 0.03 0.09 0.08 -0.04 1.64 1.80 1icpA1 LEU 221 HB3 0.02 -0.02 0.02 -0.04 1.64 1.63 1icpA1 LEU 221 HG 0.02 0.08 0.02 -0.04 1.64 1.72 1icpA1 LEU 221 HD13 0.09 0.00 -0.07 -0.04 0.93 0.91 1icpA1 LEU 221 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 1icpA1 GLU 222 H -0.09 0.57 -0.14 -0.55 8.60 8.39 1icpA1 GLU 222 HA -0.04 0.04 0.50 -0.75 4.29 4.03 1icpA1 GLU 222 HB2 -0.06 0.07 0.09 -0.04 2.09 2.15 1icpA1 GLU 222 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 1icpA1 GLU 222 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.31 1icpA1 GLU 222 HG3 0.08 0.43 0.02 -0.04 2.34 2.83 1icpA1 ILE 223 H -0.36 0.45 -0.24 -0.55 8.25 7.55 1icpA1 ILE 223 HA -0.25 0.02 0.48 -0.75 4.18 3.67 1icpA1 ILE 223 HB -0.58 0.19 0.18 -0.04 1.89 1.63 1icpA1 ILE 223 HG12 -0.60 -0.05 0.05 -0.04 1.49 0.85 1icpA1 ILE 223 HG13 -0.89 0.12 0.05 -0.04 1.21 0.45 1icpA1 ILE 223 HG23 -0.56 -0.02 -0.14 -0.04 0.93 0.17 1icpA1 ILE 223 HD13 -1.69 -0.04 -0.10 -0.04 0.88 -0.98 1icpA1 VAL 224 H -0.32 0.46 -0.09 -0.55 8.24 7.74 1icpA1 VAL 224 HA -0.24 0.02 0.37 -0.75 4.13 3.52 1icpA1 VAL 224 HB -0.56 0.09 0.17 -0.04 2.12 1.78 1icpA1 VAL 224 HG13 -0.56 0.01 -0.14 -0.04 0.97 0.23 1icpA1 VAL 224 HG23 -0.26 0.03 0.00 -0.04 0.95 0.68 1icpA1 GLU 225 H -0.29 0.52 -0.20 -0.55 8.60 8.09 1icpA1 GLU 225 HA -0.01 0.05 0.35 -0.75 4.29 3.92 1icpA1 GLU 225 HB2 0.07 0.08 0.13 -0.04 2.09 2.32 1icpA1 GLU 225 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 1icpA1 GLU 225 HG2 0.05 -0.02 -0.20 -0.04 2.34 2.14 1icpA1 GLU 225 HG3 0.18 0.01 0.02 -0.04 2.34 2.50 1icpA1 ALA 226 H -0.08 0.58 -0.12 -0.55 8.40 8.23 1icpA1 ALA 226 HA -0.01 0.00 0.37 -0.75 4.34 3.94 1icpA1 ALA 226 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1icpA1 VAL 227 H -0.09 0.70 -0.16 -0.55 8.24 8.14 1icpA1 VAL 227 HA -0.03 0.02 0.45 -0.75 4.13 3.82 1icpA1 VAL 227 HB -0.10 0.07 0.09 -0.04 2.12 2.15 1icpA1 VAL 227 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 1icpA1 VAL 227 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1icpA1 ALA 228 H -0.07 0.81 -0.05 -0.55 8.40 8.54 1icpA1 ALA 228 HA -0.02 0.04 0.18 -0.75 4.34 3.79 1icpA1 ALA 228 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 1icpA1 ASN 229 H 0.00 0.72 -0.11 -0.55 8.53 8.59 1icpA1 ASN 229 HA 0.01 -0.01 0.41 -0.75 4.76 4.42 1icpA1 ASN 229 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 1icpA1 ASN 229 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 1icpA1 ASN 229 HD21 0.05 -0.09 -0.07 -0.04 7.03 6.88 1icpA1 ASN 229 HD22 0.02 -0.06 -0.12 -0.04 7.74 7.54 1icpA1 GLU 230 H -0.01 0.30 -0.45 -0.55 8.60 7.88 1icpA1 GLU 230 HA -0.00 0.02 0.52 -0.75 4.29 4.07 1icpA1 GLU 230 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1icpA1 GLU 230 HB3 -0.02 0.09 0.21 -0.04 1.99 2.23 1icpA1 GLU 230 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1icpA1 GLU 230 HG3 -0.01 0.04 -0.27 -0.04 2.34 2.05 1icpA1 ILE 231 H -0.02 0.48 0.01 -0.55 8.25 8.17 1icpA1 ILE 231 HA -0.02 0.23 1.10 -0.75 4.18 4.74 1icpA1 ILE 231 HB -0.04 0.00 0.12 -0.04 1.89 1.93 1icpA1 ILE 231 HG12 -0.05 0.12 -0.03 -0.04 1.49 1.49 1icpA1 ILE 231 HG13 -0.05 0.18 -0.29 -0.04 1.21 1.01 1icpA1 ILE 231 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.60 1icpA1 ILE 231 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.62 1icpA1 GLY 232 H -0.01 0.51 -0.04 -0.55 8.43 8.34 1icpA1 GLY 232 HA2 0.00 -0.00 0.43 -0.51 4.01 3.93 1icpA1 GLY 232 HA3 -0.01 0.13 0.80 -0.51 4.01 4.43 1icpA1 SER 233 H 0.02 0.18 0.17 -0.55 8.46 8.28 1icpA1 SER 233 HA 0.02 0.01 0.47 -0.75 4.49 4.23 1icpA1 SER 233 HB2 0.07 0.08 -0.02 -0.04 3.95 4.04 1icpA1 SER 233 HB3 0.06 -0.08 0.15 -0.04 3.93 4.02 1icpA1 ASP 234 H 0.02 0.08 -0.20 -0.55 8.40 7.76 1icpA1 ASP 234 HA 0.09 0.14 0.50 -0.75 4.63 4.61 1icpA1 ASP 234 HB2 -0.01 -0.12 0.17 -0.04 2.71 2.71 1icpA1 ASP 234 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1icpA1 ARG 235 H 0.04 0.39 -0.59 -0.55 8.46 7.75 1icpA1 ARG 235 HA 0.24 0.17 0.83 -0.75 4.34 4.84 1icpA1 ARG 235 HB2 -0.03 0.17 0.01 -0.04 1.90 2.01 1icpA1 ARG 235 HB3 -0.11 -0.07 0.29 -0.04 1.80 1.88 1icpA1 ARG 235 HG2 0.15 0.03 0.01 -0.04 1.67 1.82 1icpA1 ARG 235 HG3 0.02 -0.12 -0.08 -0.04 1.67 1.45 1icpA1 ARG 235 HD2 0.01 0.14 0.07 -0.04 3.22 3.40 1icpA1 ARG 235 HD3 0.04 -0.09 0.06 -0.04 3.22 3.19 1icpA1 VAL 236 H 0.07 0.37 -0.11 -0.55 8.24 8.03 1icpA1 VAL 236 HA -0.08 0.26 1.23 -0.75 4.13 4.78 1icpA1 VAL 236 HB -0.03 0.03 0.17 -0.04 2.12 2.25 1icpA1 VAL 236 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.70 1icpA1 VAL 236 HG23 -0.06 0.04 -0.29 -0.04 0.95 0.60 1icpA1 GLY 237 H -0.12 0.69 0.45 -0.55 8.43 8.90 1icpA1 GLY 237 HA2 -0.50 0.29 0.95 -0.51 4.01 4.24 1icpA1 GLY 237 HA3 -1.28 -0.01 0.27 -0.51 4.01 2.48 1icpA1 ILE 238 H -0.16 0.44 0.28 -0.55 8.25 8.26 1icpA1 ILE 238 HA -0.07 0.04 0.91 -0.75 4.18 4.31 1icpA1 ILE 238 HB -0.12 0.05 -0.06 -0.04 1.89 1.71 1icpA1 ILE 238 HG12 -0.08 -0.01 -0.24 -0.04 1.49 1.13 1icpA1 ILE 238 HG13 -0.09 0.03 0.12 -0.04 1.21 1.23 1icpA1 ILE 238 HG23 -0.09 0.02 0.02 -0.04 0.93 0.83 1icpA1 ILE 238 HD13 -0.13 -0.01 -0.07 -0.04 0.88 0.63 1icpA1 ARG 239 H -0.05 0.64 0.32 -0.55 8.46 8.82 1icpA1 ARG 239 HA -0.07 0.41 1.16 -0.75 4.34 5.08 1icpA1 ARG 239 HB2 -0.15 0.01 -0.10 -0.04 1.90 1.61 1icpA1 ARG 239 HB3 -0.23 -0.13 0.06 -0.04 1.80 1.46 1icpA1 ARG 239 HG2 -0.36 -0.05 -0.27 -0.04 1.67 0.95 1icpA1 ARG 239 HG3 -0.66 0.10 -0.13 -0.04 1.67 0.93 1icpA1 ARG 239 HD2 -0.46 0.03 -0.15 -0.04 3.22 2.59 1icpA1 ARG 239 HD3 -0.44 -0.09 -0.17 -0.04 3.22 2.48 1icpA1 ILE 240 H -0.13 0.73 0.39 -0.55 8.25 8.69 1icpA1 ILE 240 HA -0.07 0.22 0.59 -0.75 4.18 4.15 1icpA1 ILE 240 HB -0.03 -0.06 0.05 -0.04 1.89 1.81 1icpA1 ILE 240 HG12 -0.07 0.09 -0.02 -0.04 1.49 1.44 1icpA1 ILE 240 HG13 -0.04 -0.06 -0.05 -0.04 1.21 1.02 1icpA1 ILE 240 HG23 -0.04 0.02 -0.24 -0.04 0.93 0.64 1icpA1 ILE 240 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1icpA1 SER 241 H -0.06 0.26 0.05 -0.55 8.46 8.16 1icpA1 SER 241 HA 0.00 0.21 0.81 -0.75 4.49 4.76 1icpA1 SER 241 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 1icpA1 SER 241 HB3 -0.26 0.08 -0.06 -0.04 3.93 3.65 1icpA1 PRO 242 HA -0.11 0.10 0.42 -0.51 4.44 4.34 1icpA1 PRO 242 HB2 -0.71 0.05 0.01 -0.04 2.28 1.59 1icpA1 PRO 242 HB3 -0.25 0.02 0.11 -0.04 2.02 1.86 1icpA1 PRO 242 HG2 -0.04 0.09 0.05 -0.04 2.03 2.10 1icpA1 PRO 242 HG3 -0.05 0.05 0.03 -0.04 2.03 2.01 1icpA1 PRO 242 HD2 0.08 0.18 0.09 -0.04 3.68 4.00 1icpA1 PRO 242 HD3 -0.01 0.12 -0.30 -0.04 3.65 3.43 1icpA1 PHE 243 H 0.10 0.12 -0.25 -0.55 8.34 7.76 1icpA1 PHE 243 HA 0.11 0.16 0.72 -0.75 4.62 4.86 1icpA1 PHE 243 HB2 0.06 0.06 -0.02 -0.04 3.15 3.20 1icpA1 PHE 243 HB3 0.05 -0.04 0.15 -0.04 3.06 3.18 1icpA1 PHE 243 HD2 0.06 0.07 -0.01 -0.04 7.28 7.36 1icpA1 PHE 243 HE2 0.06 0.06 -0.09 -0.04 7.38 7.36 1icpA1 PHE 243 HZ 0.06 0.10 -0.04 -0.04 7.32 7.39 1icpA1 ALA 244 H 0.15 0.30 -0.26 -0.55 8.40 8.05 1icpA1 ALA 244 HA 0.20 0.03 0.60 -0.75 4.34 4.42 1icpA1 ALA 244 HB3 0.20 -0.01 0.11 -0.04 1.41 1.68 1icpA1 HIS 245 H 0.26 0.08 0.16 -0.55 8.41 8.36 1icpA1 HIS 245 HA 0.06 0.30 0.44 -0.75 4.63 4.67 1icpA1 HIS 245 HB2 0.07 -0.00 0.02 -0.04 3.26 3.30 1icpA1 HIS 245 HB3 0.03 -0.04 0.04 -0.04 3.20 3.18 1icpA1 HIS 245 HD2 0.08 0.13 -0.77 -0.04 6.97 6.36 1icpA1 HIS 245 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 1icpA1 TYR 246 H 0.31 -0.04 -0.07 -0.55 8.29 7.94 1icpA1 TYR 246 HA 0.04 -0.00 0.33 -0.75 4.56 4.17 1icpA1 TYR 246 HB2 0.09 -0.08 0.08 -0.04 3.06 3.11 1icpA1 TYR 246 HB3 0.06 0.02 -0.14 -0.04 2.98 2.88 1icpA1 TYR 246 HD2 -0.04 0.12 -0.05 -0.04 7.15 7.15 1icpA1 TYR 246 HE2 0.07 0.03 -0.02 -0.04 6.85 6.89 1icpA1 ASN 247 H -0.46 0.07 0.13 -0.55 8.53 7.73 1icpA1 ASN 247 HA -0.27 0.01 0.31 -0.75 4.76 4.06 1icpA1 ASN 247 HB2 -0.13 0.19 -0.15 -0.04 2.88 2.75 1icpA1 ASN 247 HB3 -0.19 0.05 0.18 -0.04 2.79 2.79 1icpA1 ASN 247 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.86 1icpA1 ASN 247 HD22 -0.47 0.46 -0.03 -0.04 7.74 7.66 1icpA1 GLU 248 H -0.09 0.03 -0.07 -0.55 8.60 7.92 1icpA1 GLU 248 HA -0.04 -0.04 0.27 -0.75 4.29 3.72 1icpA1 GLU 248 HB2 -0.11 0.18 -0.13 -0.04 2.09 1.99 1icpA1 GLU 248 HB3 -0.07 0.00 0.16 -0.04 1.99 2.04 1icpA1 GLU 248 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.26 1icpA1 GLU 248 HG3 -0.11 -0.08 -0.12 -0.04 2.34 1.99 1icpA1 ALA 249 H -0.02 0.39 -0.56 -0.55 8.40 7.66 1icpA1 ALA 249 HA -0.07 0.19 0.85 -0.75 4.34 4.55 1icpA1 ALA 249 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 1icpA1 GLY 250 H -0.21 0.12 -0.17 -0.55 8.43 7.63 1icpA1 GLY 250 HA2 -0.32 0.34 0.67 -0.51 4.01 4.20 1icpA1 GLY 250 HA3 -0.90 -0.02 0.27 -0.51 4.01 2.85 1icpA1 ASP 251 H -0.14 0.33 0.18 -0.55 8.40 8.22 1icpA1 ASP 251 HA -0.07 0.02 0.80 -0.75 4.63 4.63 1icpA1 ASP 251 HB2 -0.06 0.13 -0.11 -0.04 2.71 2.63 1icpA1 ASP 251 HB3 -0.05 0.07 0.01 -0.04 2.70 2.69 1icpA1 THR 252 H -0.03 0.15 0.11 -0.55 8.28 7.96 1icpA1 THR 252 HA 0.02 0.14 0.48 -0.75 4.39 4.28 1icpA1 THR 252 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1icpA1 THR 252 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 1icpA1 ASN 253 H -0.01 0.01 -0.31 -0.55 8.53 7.67 1icpA1 ASN 253 HA 0.03 0.27 0.81 -0.75 4.76 5.12 1icpA1 ASN 253 HB2 0.01 0.07 -0.15 -0.04 2.88 2.77 1icpA1 ASN 253 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.87 1icpA1 ASN 253 HD21 0.02 0.06 0.04 -0.04 7.03 7.10 1icpA1 ASN 253 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 1icpA1 PRO 254 HA -0.20 0.07 0.38 -0.51 4.44 4.17 1icpA1 PRO 254 HB2 -0.42 0.01 -0.07 -0.04 2.28 1.76 1icpA1 PRO 254 HB3 -0.44 0.22 -0.10 -0.04 2.02 1.67 1icpA1 PRO 254 HG2 0.21 0.05 0.07 -0.04 2.03 2.33 1icpA1 PRO 254 HG3 0.06 0.16 0.10 -0.04 2.03 2.32 1icpA1 PRO 254 HD2 0.10 0.11 0.09 -0.04 3.68 3.94 1icpA1 PRO 254 HD3 0.05 0.26 -0.38 -0.04 3.65 3.55 1icpA1 THR 255 H 0.06 0.20 -0.17 -0.55 8.28 7.83 1icpA1 THR 255 HA 0.13 0.09 0.39 -0.75 4.39 4.24 1icpA1 THR 255 HB 0.14 0.06 -0.02 -0.04 4.32 4.46 1icpA1 THR 255 HG23 0.31 0.04 -0.08 -0.04 1.22 1.44 1icpA1 ALA 256 H 0.03 0.12 -0.19 -0.55 8.40 7.81 1icpA1 ALA 256 HA 0.06 0.09 0.40 -0.75 4.34 4.13 1icpA1 ALA 256 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1icpA1 LEU 257 H -0.03 0.45 -0.10 -0.55 8.37 8.14 1icpA1 LEU 257 HA 0.04 0.01 0.40 -0.75 4.35 4.05 1icpA1 LEU 257 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.62 1icpA1 LEU 257 HB3 -0.10 0.07 0.17 -0.04 1.64 1.74 1icpA1 LEU 257 HG -0.02 -0.02 -0.25 -0.04 1.64 1.30 1icpA1 LEU 257 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1icpA1 LEU 257 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1icpA1 GLY 258 H -0.10 0.67 -0.05 -0.55 8.43 8.41 1icpA1 GLY 258 HA2 0.01 -0.02 0.40 -0.51 4.01 3.88 1icpA1 GLY 258 HA3 -0.01 0.06 0.31 -0.51 4.01 3.87 1icpA1 LEU 259 H 0.07 0.57 -0.17 -0.55 8.37 8.29 1icpA1 LEU 259 HA 0.08 0.03 0.41 -0.75 4.35 4.12 1icpA1 LEU 259 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 1icpA1 LEU 259 HB3 0.09 0.03 0.15 -0.04 1.64 1.87 1icpA1 LEU 259 HG 0.07 -0.02 -0.19 -0.04 1.64 1.46 1icpA1 LEU 259 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 1icpA1 LEU 259 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1icpA1 TYR 260 H 0.18 0.70 -0.07 -0.55 8.29 8.55 1icpA1 TYR 260 HA 0.04 0.01 0.37 -0.75 4.56 4.22 1icpA1 TYR 260 HB2 0.02 -0.02 0.09 -0.04 3.06 3.12 1icpA1 TYR 260 HB3 0.02 0.11 0.14 -0.04 2.98 3.21 1icpA1 TYR 260 HD2 0.02 0.03 -0.11 -0.04 7.15 7.06 1icpA1 TYR 260 HE2 0.03 0.02 -0.06 -0.04 6.85 6.79 1icpA1 MET 261 H 0.12 0.51 -0.19 -0.55 8.47 8.36 1icpA1 MET 261 HA -0.04 0.01 0.41 -0.75 4.52 4.14 1icpA1 MET 261 HB2 0.04 0.12 0.16 -0.04 2.15 2.42 1icpA1 MET 261 HB3 0.01 -0.03 -0.06 -0.04 2.03 1.90 1icpA1 MET 261 HG2 0.13 0.08 0.02 -0.04 2.63 2.82 1icpA1 MET 261 HG3 0.04 -0.06 -0.02 -0.04 2.56 2.48 1icpA1 MET 261 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.95 1icpA1 VAL 262 H 0.05 0.55 -0.05 -0.55 8.24 8.24 1icpA1 VAL 262 HA 0.05 -0.00 0.39 -0.75 4.13 3.82 1icpA1 VAL 262 HB 0.25 0.02 -0.03 -0.04 2.12 2.32 1icpA1 VAL 262 HG13 0.08 0.01 -0.00 -0.04 0.97 1.02 1icpA1 VAL 262 HG23 0.10 0.06 0.08 -0.04 0.95 1.15 1icpA1 GLU 263 H 0.01 0.59 -0.16 -0.55 8.60 8.50 1icpA1 GLU 263 HA 0.04 0.12 0.42 -0.75 4.29 4.11 1icpA1 GLU 263 HB2 -0.08 0.04 0.13 -0.04 2.09 2.13 1icpA1 GLU 263 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 1icpA1 GLU 263 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1icpA1 GLU 263 HG3 0.04 0.21 0.09 -0.04 2.34 2.63 1icpA1 SER 264 H -0.19 0.53 -0.19 -0.55 8.46 8.06 1icpA1 SER 264 HA -0.10 0.01 0.47 -0.75 4.49 4.13 1icpA1 SER 264 HB2 -0.18 0.07 0.11 -0.04 3.95 3.91 1icpA1 SER 264 HB3 -0.08 -0.09 0.04 -0.04 3.93 3.76 1icpA1 LEU 265 H 0.07 0.50 -0.22 -0.55 8.37 8.18 1icpA1 LEU 265 HA 0.34 0.01 0.48 -0.75 4.35 4.42 1icpA1 LEU 265 HB2 0.19 0.12 0.11 -0.04 1.64 2.03 1icpA1 LEU 265 HB3 0.21 -0.08 0.02 -0.04 1.64 1.74 1icpA1 LEU 265 HG 0.01 0.26 0.02 -0.04 1.64 1.89 1icpA1 LEU 265 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.64 1icpA1 LEU 265 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1icpA1 ASN 266 H 0.13 0.42 -0.34 -0.55 8.53 8.20 1icpA1 ASN 266 HA 0.03 -0.04 0.38 -0.75 4.76 4.38 1icpA1 ASN 266 HB2 0.00 0.23 0.20 -0.04 2.88 3.27 1icpA1 ASN 266 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 1icpA1 ASN 266 HD21 0.02 0.52 0.24 -0.04 7.03 7.76 1icpA1 ASN 266 HD22 0.00 -0.03 0.17 -0.04 7.74 7.84 1icpA1 LYS 267 H -0.05 0.25 -0.23 -0.55 8.42 7.84 1icpA1 LYS 267 HA -0.11 0.06 0.37 -0.75 4.32 3.89 1icpA1 LYS 267 HB2 -0.22 -0.04 0.10 -0.04 1.87 1.67 1icpA1 LYS 267 HB3 -0.15 -0.01 0.10 -0.04 1.79 1.69 1icpA1 LYS 267 HG2 -0.40 0.27 0.03 -0.04 1.46 1.33 1icpA1 LYS 267 HG3 -1.04 -0.00 -0.31 -0.04 1.46 0.06 1icpA1 LYS 267 HD2 -0.41 -0.04 -0.02 -0.04 1.69 1.18 1icpA1 LYS 267 HD3 -0.29 -0.05 -0.02 -0.04 1.68 1.28 1icpA1 LYS 267 HE2 -0.10 -0.07 0.01 -0.04 2.99 2.79 1icpA1 LYS 267 HE3 -0.13 -0.00 0.04 -0.04 2.99 2.86 1icpA1 TYR 268 H 0.10 0.40 -0.48 -0.55 8.29 7.76 1icpA1 TYR 268 HA -0.00 0.11 0.64 -0.75 4.56 4.55 1icpA1 TYR 268 HB2 0.02 0.10 0.05 -0.04 3.06 3.19 1icpA1 TYR 268 HB3 -0.00 -0.04 0.03 -0.04 2.98 2.92 1icpA1 TYR 268 HD2 -0.01 0.04 0.03 -0.04 7.15 7.17 1icpA1 TYR 268 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1icpA1 ASP 269 H 0.06 0.40 -0.20 -0.55 8.40 8.12 1icpA1 ASP 269 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1icpA1 ASP 269 HB2 -0.00 0.02 -0.11 -0.04 2.71 2.58 1icpA1 ASP 269 HB3 0.03 0.07 -0.14 -0.04 2.70 2.62 1icpA1 LEU 270 H 0.15 0.01 -0.11 -0.55 8.37 7.88 1icpA1 LEU 270 HA 0.07 0.30 0.57 -0.75 4.35 4.53 1icpA1 LEU 270 HB2 0.16 -0.09 -0.02 -0.04 1.64 1.65 1icpA1 LEU 270 HB3 0.01 0.22 0.24 -0.04 1.64 2.07 1icpA1 LEU 270 HG 0.15 -0.03 -0.11 -0.04 1.64 1.61 1icpA1 LEU 270 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.74 1icpA1 LEU 270 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 1icpA1 ALA 271 H 0.05 0.65 0.41 -0.55 8.40 8.97 1icpA1 ALA 271 HA 0.18 -0.02 0.49 -0.75 4.34 4.23 1icpA1 ALA 271 HB3 0.25 -0.01 -0.17 -0.04 1.41 1.44 1icpA1 TYR 272 H -0.06 0.27 0.06 -0.55 8.29 8.01 1icpA1 TYR 272 HA 0.20 0.14 0.36 -0.75 4.56 4.50 1icpA1 TYR 272 HB2 -0.02 0.03 -0.09 -0.04 3.06 2.93 1icpA1 TYR 272 HB3 0.01 0.24 -0.24 -0.04 2.98 2.95 1icpA1 TYR 272 HD2 -0.13 0.05 -0.61 -0.04 7.15 6.42 1icpA1 TYR 272 HE2 -0.46 -0.00 -0.31 -0.04 6.85 6.04 1icpA1 CYS 273 H 0.19 0.76 0.31 -0.55 8.50 9.21 1icpA1 CYS 273 HA -0.05 0.12 0.92 -0.75 4.58 4.82 1icpA1 CYS 273 HB2 -0.88 -0.00 -0.03 -0.04 2.97 2.02 1icpA1 CYS 273 HB3 -0.56 0.03 0.09 -0.04 2.97 2.49 1icpA1 HIS 274 H 0.08 0.70 0.34 -0.55 8.41 8.98 1icpA1 HIS 274 HA -0.30 0.21 0.84 -0.75 4.63 4.63 1icpA1 HIS 274 HB2 0.09 0.00 -0.16 -0.04 3.26 3.15 1icpA1 HIS 274 HB3 -0.01 -0.08 0.09 -0.04 3.20 3.15 1icpA1 HIS 274 HD2 -0.21 0.19 -0.27 -0.04 6.97 6.63 1icpA1 HIS 274 HE1 -0.12 -0.00 -0.19 -0.04 7.75 7.39 1icpA1 VAL 275 H -0.21 0.83 0.39 -0.55 8.24 8.69 1icpA1 VAL 275 HA -0.10 0.26 1.21 -0.75 4.13 4.75 1icpA1 VAL 275 HB -0.15 0.02 0.07 -0.04 2.12 2.02 1icpA1 VAL 275 HG13 0.11 0.01 -0.08 -0.04 0.97 0.97 1icpA1 VAL 275 HG23 -0.17 0.00 -0.23 -0.04 0.95 0.51 1icpA1 VAL 276 H -0.03 0.37 0.35 -0.55 8.24 8.38 1icpA1 VAL 276 HA 0.04 0.15 0.78 -0.75 4.13 4.35 1icpA1 VAL 276 HB 0.05 -0.13 0.16 -0.04 2.12 2.15 1icpA1 VAL 276 HG13 0.10 0.05 -0.06 -0.04 0.97 1.02 1icpA1 VAL 276 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.75 1icpA1 GLU 277 H 0.10 0.70 0.44 -0.55 8.60 9.29 1icpA1 GLU 277 HA 0.08 0.00 0.40 -0.75 4.29 4.02 1icpA1 GLU 277 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 1icpA1 GLU 277 HB3 -0.00 0.10 0.05 -0.04 1.99 2.09 1icpA1 GLU 277 HG2 0.23 -0.01 0.11 -0.04 2.34 2.63 1icpA1 GLU 277 HG3 0.12 0.04 -0.03 -0.04 2.34 2.43 1icpA1 PRO 278 HA 0.09 -0.01 0.44 -0.51 4.44 4.46 1icpA1 PRO 278 HB2 -0.20 0.13 0.03 -0.04 2.28 2.20 1icpA1 PRO 278 HB3 -0.59 -0.04 0.05 -0.04 2.02 1.40 1icpA1 PRO 278 HG2 -0.17 0.06 -0.11 -0.04 2.03 1.77 1icpA1 PRO 278 HG3 -0.44 0.04 -0.25 -0.04 2.03 1.34 1icpA1 PRO 278 HD2 -0.07 0.09 0.15 -0.04 3.68 3.81 1icpA1 PRO 278 HD3 -0.16 0.09 0.06 -0.04 3.65 3.60 1icpA1 ARG 279 H 0.03 0.10 0.12 -0.55 8.46 8.16 1icpA1 ARG 279 HA -0.00 0.13 0.45 -0.75 4.34 4.17 1icpA1 ARG 279 HB2 0.01 -0.05 0.14 -0.04 1.90 1.97 1icpA1 ARG 279 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 1icpA1 ARG 279 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 1icpA1 ARG 279 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1icpA1 ARG 279 HD2 0.04 0.12 -0.15 -0.04 3.22 3.19 1icpA1 ARG 279 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 1icpA1 MET 280 H -0.04 0.12 -0.08 -0.55 8.47 7.92 1icpA1 MET 280 HA -0.04 0.20 0.65 -0.75 4.52 4.58 1icpA1 MET 280 HB2 -0.02 0.03 0.03 -0.04 2.15 2.14 1icpA1 MET 280 HB3 -0.02 0.04 -0.24 -0.04 2.03 1.77 1icpA1 MET 280 HG2 -0.03 -0.07 -0.05 -0.04 2.63 2.43 1icpA1 MET 280 HG3 -0.03 -0.02 -0.36 -0.04 2.56 2.11 1icpA1 MET 280 HE3 -0.01 0.01 -0.15 -0.04 2.10 1.91 1icpA1 LYS 281 H -0.04 0.22 0.10 -0.55 8.42 8.15 1icpA1 LYS 281 HA -0.08 0.11 0.96 -0.75 4.32 4.56 1icpA1 THR 282 H -0.02 0.11 0.11 -0.55 8.28 7.93 1icpA1 THR 282 HA -0.00 0.21 0.50 -0.75 4.39 4.34 1icpA1 THR 282 HB 0.01 0.02 0.02 -0.04 4.32 4.33 1icpA1 THR 282 HG23 0.03 -0.01 0.13 -0.04 1.22 1.33 1icpA1 CYS 289 HA 0.06 -0.08 0.32 -0.75 4.58 4.12 1icpA1 THR 290 H 0.03 0.08 3.22 -0.55 8.28 11.06 1icpA1 THR 290 HA 0.02 0.04 0.43 -0.75 4.39 4.13 1icpA1 THR 290 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1icpA1 THR 290 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.15 1icpA1 GLU 291 H -0.05 -0.00 0.17 -0.55 8.60 8.17 1icpA1 GLU 291 HA -0.23 0.04 0.44 -0.75 4.29 3.78 1icpA1 GLU 291 HB2 -0.30 0.06 0.24 -0.04 2.09 2.04 1icpA1 GLU 291 HB3 -1.15 -0.03 0.08 -0.04 1.99 0.85 1icpA1 GLU 291 HG2 0.19 0.04 0.08 -0.04 2.34 2.61 1icpA1 GLU 291 HG3 -0.00 -0.13 0.22 -0.04 2.34 2.39 1icpA1 SER 292 H -0.24 0.30 0.24 -0.55 8.46 8.21 1icpA1 SER 292 HA -0.15 0.08 0.55 -0.75 4.49 4.22 1icpA1 SER 292 HB2 -0.05 0.15 -0.08 -0.04 3.95 3.93 1icpA1 SER 292 HB3 -0.01 0.12 -0.11 -0.04 3.93 3.88 1icpA1 LEU 293 H 0.03 0.20 0.16 -0.55 8.37 8.22 1icpA1 LEU 293 HA 0.22 0.15 0.78 -0.75 4.35 4.75 1icpA1 LEU 293 HB2 0.20 0.07 0.06 -0.04 1.64 1.93 1icpA1 LEU 293 HB3 0.39 0.05 0.10 -0.04 1.64 2.14 1icpA1 LEU 293 HG 0.10 -0.05 -0.03 -0.04 1.64 1.63 1icpA1 LEU 293 HD13 0.18 0.01 -0.21 -0.04 0.93 0.87 1icpA1 LEU 293 HD23 0.30 0.03 -0.17 -0.04 0.89 1.01 1icpA1 VAL 294 H 0.04 0.03 -0.07 -0.55 8.24 7.68 1icpA1 VAL 294 HA -0.02 0.16 0.37 -0.75 4.13 3.88 1icpA1 VAL 294 HB 0.01 0.02 0.06 -0.04 2.12 2.17 1icpA1 VAL 294 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 1icpA1 VAL 294 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 1icpA1 PRO 295 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1icpA1 PRO 295 HB2 0.08 0.02 -0.05 -0.04 2.28 2.29 1icpA1 PRO 295 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 1icpA1 PRO 295 HG2 0.06 0.11 -0.00 -0.04 2.03 2.15 1icpA1 PRO 295 HG3 0.03 0.05 0.00 -0.04 2.03 2.07 1icpA1 PRO 295 HD2 0.07 0.20 -0.26 -0.04 3.68 3.65 1icpA1 PRO 295 HD3 0.03 0.02 0.01 -0.04 3.65 3.67 1icpA1 MET 296 H 0.06 0.17 -0.48 -0.55 8.47 7.66 1icpA1 MET 296 HA 0.06 0.04 0.45 -0.75 4.52 4.32 1icpA1 MET 296 HB2 0.20 0.15 0.12 -0.04 2.15 2.57 1icpA1 MET 296 HB3 0.22 -0.00 -0.04 -0.04 2.03 2.17 1icpA1 MET 296 HG2 0.13 0.01 -0.31 -0.04 2.63 2.41 1icpA1 MET 296 HG3 0.16 -0.01 -0.05 -0.04 2.56 2.62 1icpA1 MET 296 HE3 0.15 0.05 -0.02 -0.04 2.10 2.24 1icpA1 ARG 297 H -0.26 0.49 0.00 -0.55 8.46 8.14 1icpA1 ARG 297 HA -1.21 0.01 0.41 -0.75 4.34 2.78 1icpA1 ARG 297 HB2 -0.58 -0.03 0.13 -0.04 1.90 1.37 1icpA1 ARG 297 HB3 -0.26 0.04 0.13 -0.04 1.80 1.67 1icpA1 ARG 297 HG2 -0.74 -0.13 -0.04 -0.04 1.67 0.72 1icpA1 ARG 297 HG3 -0.18 0.18 -0.25 -0.04 1.67 1.37 1icpA1 ARG 297 HD2 -0.13 0.00 -0.22 -0.04 3.22 2.83 1icpA1 ARG 297 HD3 -0.17 0.04 -0.11 -0.04 3.22 2.94 1icpA1 LYS 298 H -0.11 0.47 -0.14 -0.55 8.42 8.08 1icpA1 LYS 298 HA -0.06 0.10 0.38 -0.75 4.32 3.98 1icpA1 LYS 298 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.91 1icpA1 LYS 298 HB3 -0.02 -0.06 -0.00 -0.04 1.79 1.66 1icpA1 LYS 298 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 1icpA1 LYS 298 HG3 -0.05 0.13 0.04 -0.04 1.46 1.54 1icpA1 LYS 298 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.45 1icpA1 LYS 298 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1icpA1 LYS 298 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1icpA1 LYS 298 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.89 1icpA1 ALA 299 H -0.02 0.31 -0.30 -0.55 8.40 7.84 1icpA1 ALA 299 HA 0.01 0.03 0.45 -0.75 4.34 4.07 1icpA1 ALA 299 HB3 0.04 -0.04 0.09 -0.04 1.41 1.46 1icpA1 TYR 300 H 0.07 0.43 -0.30 -0.55 8.29 7.94 1icpA1 TYR 300 HA 0.03 0.01 0.62 -0.75 4.56 4.45 1icpA1 TYR 300 HB2 0.10 -0.05 0.04 -0.04 3.06 3.11 1icpA1 TYR 300 HB3 -0.00 0.11 0.07 -0.04 2.98 3.12 1icpA1 TYR 300 HD2 0.18 0.17 -0.19 -0.04 7.15 7.27 1icpA1 TYR 300 HE2 0.13 0.08 -0.28 -0.04 6.85 6.74 1icpA1 LYS 301 H -0.42 0.06 0.16 -0.55 8.42 7.67 1icpA1 LYS 301 HA -0.15 0.25 0.60 -0.75 4.32 4.26 1icpA1 LYS 301 HB2 -0.22 -0.05 0.07 -0.04 1.87 1.64 1icpA1 LYS 301 HB3 -0.13 -0.02 0.13 -0.04 1.79 1.73 1icpA1 LYS 301 HG2 -0.10 0.04 0.07 -0.04 1.46 1.43 1icpA1 LYS 301 HG3 -0.08 -0.07 0.03 -0.04 1.46 1.30 1icpA1 LYS 301 HD2 -0.06 -0.07 -0.03 -0.04 1.69 1.50 1icpA1 LYS 301 HD3 -0.08 0.15 -0.38 -0.04 1.68 1.33 1icpA1 LYS 301 HE2 -0.03 0.22 -0.04 -0.04 2.99 3.10 1icpA1 LYS 301 HE3 -0.03 -0.13 -0.01 -0.04 2.99 2.78 1icpA1 GLY 302 H -1.51 -0.05 -0.23 -0.55 8.43 6.09 1icpA1 GLY 302 HA2 -0.12 0.21 0.73 -0.51 4.01 4.33 1icpA1 GLY 302 HA3 -0.22 -0.02 0.27 -0.51 4.01 3.52 1icpA1 THR 303 H 0.21 0.20 0.09 -0.55 8.28 8.23 1icpA1 THR 303 HA 0.17 0.10 0.57 -0.75 4.39 4.48 1icpA1 THR 303 HB 0.22 0.15 0.28 -0.04 4.32 4.93 1icpA1 THR 303 HG23 0.05 -0.03 -0.16 -0.04 1.22 1.04 1icpA1 PHE 304 H 0.25 0.17 0.22 -0.55 8.34 8.43 1icpA1 PHE 304 HA 0.07 0.27 1.00 -0.75 4.62 5.21 1icpA1 PHE 304 HB2 0.18 0.19 -0.02 -0.04 3.15 3.46 1icpA1 PHE 304 HB3 0.05 -0.13 0.16 -0.04 3.06 3.11 1icpA1 PHE 304 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1icpA1 PHE 304 HE2 -0.00 -0.07 -0.10 -0.04 7.38 7.17 1icpA1 PHE 304 HZ 0.05 -0.12 -0.06 -0.04 7.32 7.15 1icpA1 ILE 305 H -0.42 0.72 0.44 -0.55 8.25 8.44 1icpA1 ILE 305 HA -0.27 0.26 1.04 -0.75 4.18 4.45 1icpA1 ILE 305 HB -0.69 -0.14 0.04 -0.04 1.89 1.07 1icpA1 ILE 305 HG12 -0.41 0.05 -0.29 -0.04 1.49 0.80 1icpA1 ILE 305 HG13 -0.47 0.02 -0.29 -0.04 1.21 0.42 1icpA1 ILE 305 HG23 -0.72 0.00 -0.26 -0.04 0.93 -0.09 1icpA1 ILE 305 HD13 -1.20 0.00 -0.26 -0.04 0.88 -0.62 1icpA1 VAL 306 H -0.26 0.55 0.39 -0.55 8.24 8.37 1icpA1 VAL 306 HA -0.12 0.36 1.14 -0.75 4.13 4.76 1icpA1 VAL 306 HB 0.06 -0.05 0.10 -0.04 2.12 2.18 1icpA1 VAL 306 HG13 0.15 0.01 -0.12 -0.04 0.97 0.96 1icpA1 VAL 306 HG23 -0.37 0.01 -0.02 -0.04 0.95 0.53 1icpA1 ALA 307 H 0.06 0.45 0.40 -0.55 8.40 8.76 1icpA1 ALA 307 HA -0.07 0.19 0.68 -0.75 4.34 4.38 1icpA1 ALA 307 HB3 0.10 -0.01 -0.11 -0.04 1.41 1.35 1icpA1 GLY 308 H 0.11 0.10 0.14 -0.55 8.43 8.23 1icpA1 GLY 308 HA2 0.05 -0.03 0.41 -0.51 4.01 3.92 1icpA1 GLY 308 HA3 0.07 0.24 1.01 -0.51 4.01 4.82 1icpA1 GLY 309 H 0.04 0.05 0.19 -0.55 8.43 8.16 1icpA1 GLY 309 HA2 0.03 0.00 0.34 -0.51 4.01 3.87 1icpA1 GLY 309 HA3 -0.05 0.17 0.43 -0.51 4.01 4.05 1icpA1 TYR 310 H 0.16 -0.06 -0.17 -0.55 8.29 7.67 1icpA1 TYR 310 HA 0.01 0.11 0.52 -0.75 4.56 4.45 1icpA1 TYR 310 HB2 -0.43 -0.01 -0.01 -0.04 3.06 2.57 1icpA1 TYR 310 HB3 -0.10 0.10 -0.09 -0.04 2.98 2.85 1icpA1 TYR 310 HD2 -0.07 -0.18 -0.39 -0.04 7.15 6.47 1icpA1 TYR 310 HE2 -0.03 0.05 -0.20 -0.04 6.85 6.63 1icpA1 ASP 311 H 0.19 0.01 0.14 -0.55 8.40 8.19 1icpA1 ASP 311 HA 0.33 0.25 0.68 -0.75 4.63 5.14 1icpA1 ASP 311 HB2 0.08 -0.01 0.19 -0.04 2.71 2.92 1icpA1 ASP 311 HB3 0.11 0.14 -0.03 -0.04 2.70 2.88 1icpA1 ARG 312 H -0.13 0.22 0.12 -0.55 8.46 8.12 1icpA1 ARG 312 HA -0.99 0.15 0.40 -0.75 4.34 3.14 1icpA1 ARG 312 HB2 -0.71 0.08 0.11 -0.04 1.90 1.34 1icpA1 ARG 312 HB3 -0.25 -0.06 0.15 -0.04 1.80 1.60 1icpA1 ARG 312 HG2 -0.30 -0.04 -0.18 -0.04 1.67 1.11 1icpA1 ARG 312 HG3 -0.72 0.02 0.03 -0.04 1.67 0.95 1icpA1 ARG 312 HD2 -0.10 0.03 0.03 -0.04 3.22 3.13 1icpA1 ARG 312 HD3 -0.12 -0.04 -0.01 -0.04 3.22 3.02 1icpA1 GLU 313 H -0.09 0.11 -0.02 -0.55 8.60 8.05 1icpA1 GLU 313 HA -0.06 0.15 0.41 -0.75 4.29 4.03 1icpA1 GLU 313 HB2 -0.04 0.08 0.10 -0.04 2.09 2.19 1icpA1 GLU 313 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.94 1icpA1 GLU 313 HG2 -0.01 -0.00 -0.32 -0.04 2.34 1.97 1icpA1 GLU 313 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1icpA1 ASP 314 H 0.03 0.02 -0.22 -0.55 8.40 7.68 1icpA1 ASP 314 HA 0.04 0.12 0.40 -0.75 4.63 4.44 1icpA1 ASP 314 HB2 0.06 -0.22 0.09 -0.04 2.71 2.60 1icpA1 ASP 314 HB3 -0.10 0.09 0.00 -0.04 2.70 2.65 1icpA1 GLY 315 H 0.14 0.36 -0.36 -0.55 8.43 8.03 1icpA1 GLY 315 HA2 0.12 0.03 0.35 -0.51 4.01 3.99 1icpA1 GLY 315 HA3 0.16 0.13 0.26 -0.51 4.01 4.04 1icpA1 ASN 316 H -0.02 0.53 -0.05 -0.55 8.53 8.44 1icpA1 ASN 316 HA -0.00 0.02 0.42 -0.75 4.76 4.45 1icpA1 ASN 316 HB2 -0.03 0.08 0.15 -0.04 2.88 3.03 1icpA1 ASN 316 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 1icpA1 ASN 316 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.87 1icpA1 ASN 316 HD22 -0.09 -0.01 -0.04 -0.04 7.74 7.56 1icpA1 ARG 317 H 0.03 0.47 -0.20 -0.55 8.46 8.20 1icpA1 ARG 317 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1icpA1 ARG 317 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 1icpA1 ARG 317 HB3 0.05 0.05 0.13 -0.04 1.80 1.98 1icpA1 ARG 317 HG2 0.03 0.00 -0.19 -0.04 1.67 1.47 1icpA1 ARG 317 HG3 0.01 -0.01 0.01 -0.04 1.67 1.65 1icpA1 ARG 317 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1icpA1 ARG 317 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1icpA1 ALA 318 H 0.11 0.57 -0.21 -0.55 8.40 8.32 1icpA1 ALA 318 HA 0.09 -0.02 0.33 -0.75 4.34 3.98 1icpA1 ALA 318 HB3 0.13 0.03 0.00 -0.04 1.41 1.53 1icpA1 LEU 319 H 0.03 0.36 -0.33 -0.55 8.37 7.89 1icpA1 LEU 319 HA 0.02 0.15 0.47 -0.75 4.35 4.24 1icpA1 LEU 319 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1icpA1 LEU 319 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 1icpA1 LEU 319 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 1icpA1 LEU 319 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.62 1icpA1 LEU 319 HD23 0.01 0.06 -0.24 -0.04 0.89 0.67 1icpA1 ILE 320 H 0.02 0.53 -0.01 -0.55 8.25 8.24 1icpA1 ILE 320 HA 0.01 0.05 0.45 -0.75 4.18 3.93 1icpA1 ILE 320 HB 0.01 0.02 0.15 -0.04 1.89 2.03 1icpA1 ILE 320 HG12 0.01 0.21 0.07 -0.04 1.49 1.74 1icpA1 ILE 320 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.08 1icpA1 ILE 320 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.81 1icpA1 ILE 320 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1icpA1 GLU 321 H 0.02 0.55 -0.23 -0.55 8.60 8.39 1icpA1 GLU 321 HA 0.01 0.09 0.60 -0.75 4.29 4.23 1icpA1 GLU 321 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1icpA1 GLU 321 HB3 0.02 -0.06 0.11 -0.04 1.99 2.01 1icpA1 GLU 321 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1icpA1 GLU 321 HG3 0.02 0.12 0.02 -0.04 2.34 2.45 1icpA1 ASP 322 H 0.02 0.33 -0.69 -0.55 8.40 7.51 1icpA1 ASP 322 HA 0.02 0.13 0.36 -0.75 4.63 4.38 1icpA1 ASP 322 HB2 0.01 0.02 -0.16 -0.04 2.71 2.53 1icpA1 ASP 322 HB3 0.00 0.07 0.05 -0.04 2.70 2.77 1icpA1 ARG 323 H 0.04 0.58 -0.06 -0.55 8.46 8.46 1icpA1 ARG 323 HA 0.00 0.11 0.60 -0.75 4.34 4.30 1icpA1 ARG 323 HB2 0.07 0.04 0.07 -0.04 1.90 2.04 1icpA1 ARG 323 HB3 0.09 -0.13 0.03 -0.04 1.80 1.75 1icpA1 ARG 323 HG2 0.03 -0.12 -0.01 -0.04 1.67 1.53 1icpA1 ARG 323 HG3 0.02 0.21 -0.18 -0.04 1.67 1.68 1icpA1 ARG 323 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.14 1icpA1 ARG 323 HD3 0.04 0.05 -0.04 -0.04 3.22 3.23 1icpA1 ALA 324 H 0.05 0.31 -0.16 -0.55 8.40 8.05 1icpA1 ALA 324 HA 0.24 0.10 0.44 -0.75 4.34 4.37 1icpA1 ALA 324 HB3 0.08 0.02 -0.14 -0.04 1.41 1.32 1icpA1 ASP 325 H 0.10 0.54 0.37 -0.55 8.40 8.85 1icpA1 ASP 325 HA 0.03 0.19 0.88 -0.75 4.63 4.98 1icpA1 ASP 325 HB2 0.05 -0.05 0.12 -0.04 2.71 2.79 1icpA1 ASP 325 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 1icpA1 LEU 326 H -0.05 0.30 0.34 -0.55 8.37 8.42 1icpA1 LEU 326 HA -0.06 0.27 0.86 -0.75 4.35 4.67 1icpA1 LEU 326 HB2 -0.23 -0.11 -0.05 -0.04 1.64 1.21 1icpA1 LEU 326 HB3 -0.19 0.02 -0.08 -0.04 1.64 1.35 1icpA1 LEU 326 HG -0.07 -0.05 -0.49 -0.04 1.64 0.98 1icpA1 LEU 326 HD13 -0.23 -0.02 -0.21 -0.04 0.93 0.44 1icpA1 LEU 326 HD23 -0.07 0.05 -0.02 -0.04 0.89 0.81 1icpA1 VAL 327 H -0.05 0.74 0.28 -0.55 8.24 8.65 1icpA1 VAL 327 HA -0.36 0.18 1.08 -0.75 4.13 4.27 1icpA1 VAL 327 HB 0.02 0.02 0.12 -0.04 2.12 2.24 1icpA1 VAL 327 HG13 -0.86 -0.03 -0.13 -0.04 0.97 -0.08 1icpA1 VAL 327 HG23 -0.18 0.02 -0.22 -0.04 0.95 0.53 1icpA1 ALA 328 H -0.32 0.64 0.29 -0.55 8.40 8.46 1icpA1 ALA 328 HA -0.02 0.26 0.81 -0.75 4.34 4.64 1icpA1 ALA 328 HB3 -0.13 -0.02 -0.13 -0.04 1.41 1.09 1icpA1 TYR 329 H 0.29 0.93 0.37 -0.55 8.29 9.32 1icpA1 TYR 329 HA 0.09 -0.02 0.91 -0.75 4.56 4.80 1icpA1 TYR 329 HB2 0.14 0.18 0.06 -0.04 3.06 3.40 1icpA1 TYR 329 HB3 0.05 -0.16 -0.09 -0.04 2.98 2.74 1icpA1 TYR 329 HD2 0.14 0.05 -0.09 -0.04 7.15 7.21 1icpA1 TYR 329 HE2 0.17 0.00 -0.41 -0.04 6.85 6.57 1icpA1 GLY 330 H 0.07 0.01 0.12 -0.55 8.43 8.08 1icpA1 GLY 330 HA2 0.01 0.36 0.83 -0.51 4.01 4.69 1icpA1 GLY 330 HA3 -0.06 0.01 0.33 -0.51 4.01 3.79 1icpA1 ARG 331 H -0.17 0.09 0.15 -0.55 8.46 7.97 1icpA1 ARG 331 HA -0.49 0.16 0.35 -0.75 4.34 3.60 1icpA1 ARG 331 HB2 -0.46 -0.04 0.15 -0.04 1.90 1.50 1icpA1 ARG 331 HB3 -1.69 0.05 0.01 -0.04 1.80 0.12 1icpA1 ARG 331 HG2 -0.54 0.07 0.03 -0.04 1.67 1.19 1icpA1 ARG 331 HG3 -0.33 -0.05 0.10 -0.04 1.67 1.34 1icpA1 ARG 331 HD2 -0.28 0.03 0.02 -0.04 3.22 2.94 1icpA1 ARG 331 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 1icpA1 LEU 332 H 0.03 0.04 -0.16 -0.55 8.37 7.73 1icpA1 LEU 332 HA 0.15 0.12 0.36 -0.75 4.35 4.22 1icpA1 LEU 332 HB2 0.10 -0.04 -0.04 -0.04 1.64 1.62 1icpA1 LEU 332 HB3 -0.09 0.09 -0.06 -0.04 1.64 1.54 1icpA1 LEU 332 HG 0.27 -0.09 0.02 -0.04 1.64 1.80 1icpA1 LEU 332 HD13 0.26 0.02 0.00 -0.04 0.93 1.17 1icpA1 LEU 332 HD23 0.19 0.02 -0.03 -0.04 0.89 1.02 1icpA1 PHE 333 H 0.08 0.13 -0.57 -0.55 8.34 7.43 1icpA1 PHE 333 HA -0.20 0.20 0.45 -0.75 4.62 4.31 1icpA1 PHE 333 HB2 -0.05 -0.08 -0.07 -0.04 3.15 2.91 1icpA1 PHE 333 HB3 -0.10 0.07 -0.08 -0.04 3.06 2.91 1icpA1 PHE 333 HD2 -0.09 0.05 0.07 -0.04 7.28 7.27 1icpA1 PHE 333 HE2 -0.08 0.16 -0.14 -0.04 7.38 7.28 1icpA1 PHE 333 HZ -0.06 0.08 0.01 -0.04 7.32 7.30 1icpA1 ILE 334 H -0.10 0.16 -0.29 -0.55 8.25 7.48 1icpA1 ILE 334 HA -0.08 0.12 0.38 -0.75 4.18 3.85 1icpA1 ILE 334 HB -0.28 0.05 0.16 -0.04 1.89 1.79 1icpA1 ILE 334 HG12 -0.19 0.09 -0.03 -0.04 1.49 1.33 1icpA1 ILE 334 HG13 -0.25 0.06 -0.10 -0.04 1.21 0.88 1icpA1 ILE 334 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1icpA1 ILE 334 HD13 -0.87 -0.05 -0.07 -0.04 0.88 -0.14 1icpA1 SER 335 H -0.24 0.24 -0.24 -0.55 8.46 7.68 1icpA1 SER 335 HA -1.91 0.13 0.48 -0.75 4.49 2.43 1icpA1 SER 335 HB2 -0.23 0.03 -0.26 -0.04 3.95 3.45 1icpA1 SER 335 HB3 -0.42 -0.21 -0.13 -0.04 3.93 3.12 1icpA1 ASN 336 H -0.21 0.24 -0.58 -0.55 8.53 7.43 1icpA1 ASN 336 HA -0.21 0.22 0.79 -0.75 4.76 4.81 1icpA1 ASN 336 HB2 -0.32 0.15 0.11 -0.04 2.88 2.79 1icpA1 ASN 336 HB3 -0.30 -0.11 -0.10 -0.04 2.79 2.24 1icpA1 ASN 336 HD21 -0.06 0.18 -0.07 -0.04 7.03 7.03 1icpA1 ASN 336 HD22 -0.12 0.26 -0.02 -0.04 7.74 7.82 1icpA1 PRO 337 HA -0.16 0.14 0.31 -0.51 4.44 4.21 1icpA1 PRO 337 HB2 -1.39 -0.02 -0.06 -0.04 2.28 0.77 1icpA1 PRO 337 HB3 -0.52 0.04 -0.06 -0.04 2.02 1.45 1icpA1 PRO 337 HG2 -0.97 0.04 -0.17 -0.04 2.03 0.88 1icpA1 PRO 337 HG3 -0.35 0.07 -0.08 -0.04 2.03 1.64 1icpA1 PRO 337 HD2 -0.43 0.02 -0.04 -0.04 3.68 3.20 1icpA1 PRO 337 HD3 -0.22 0.22 -0.27 -0.04 3.65 3.34 1icpA1 ASP 338 H -0.36 0.09 -0.27 -0.55 8.40 7.31 1icpA1 ASP 338 HA -0.04 0.30 0.75 -0.75 4.63 4.88 1icpA1 ASP 338 HB2 0.02 -0.12 0.19 -0.04 2.71 2.76 1icpA1 ASP 338 HB3 0.25 0.15 0.07 -0.04 2.70 3.13 1icpA1 LEU 339 H -0.43 0.58 -0.47 -0.55 8.37 7.50 1icpA1 LEU 339 HA -0.62 -0.04 0.26 -0.75 4.35 3.19 1icpA1 LEU 339 HB2 -1.41 0.32 0.07 -0.04 1.64 0.58 1icpA1 LEU 339 HB3 -1.43 -0.00 -0.11 -0.04 1.64 0.06 1icpA1 LEU 339 HG -0.70 0.19 -0.29 -0.04 1.64 0.81 1icpA1 LEU 339 HD13 -1.05 -0.04 -0.21 -0.04 0.93 -0.41 1icpA1 LEU 339 HD23 -1.20 -0.05 -0.09 -0.04 0.89 -0.49 1icpA1 PRO 340 HA -0.37 0.00 0.38 -0.51 4.44 3.95 1icpA1 PRO 340 HB2 -0.27 0.03 -0.01 -0.04 2.28 1.99 1icpA1 PRO 340 HB3 -0.69 0.04 0.02 -0.04 2.02 1.34 1icpA1 PRO 340 HG2 0.05 0.18 -0.00 -0.04 2.03 2.21 1icpA1 PRO 340 HG3 -0.17 0.02 0.00 -0.04 2.03 1.84 1icpA1 PRO 340 HD2 -0.19 0.16 -0.05 -0.04 3.68 3.56 1icpA1 PRO 340 HD3 -0.79 0.13 0.07 -0.04 3.65 3.02 1icpA1 LYS 341 H -0.18 0.21 -0.31 -0.55 8.42 7.59 1icpA1 LYS 341 HA -0.08 0.06 0.37 -0.75 4.32 3.91 1icpA1 LYS 341 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 1icpA1 LYS 341 HB3 -0.05 0.09 0.08 -0.04 1.79 1.87 1icpA1 LYS 341 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.41 1icpA1 LYS 341 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 1icpA1 LYS 341 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1icpA1 LYS 341 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1icpA1 LYS 341 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1icpA1 LYS 341 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1icpA1 ARG 342 H -0.19 0.60 -0.10 -0.55 8.46 8.21 1icpA1 ARG 342 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 1icpA1 ARG 342 HB2 -0.27 0.06 0.06 -0.04 1.90 1.71 1icpA1 ARG 342 HB3 -0.08 0.08 -0.08 -0.04 1.80 1.68 1icpA1 ARG 342 HG2 -0.07 -0.09 -0.01 -0.04 1.67 1.46 1icpA1 ARG 342 HG3 -0.15 0.30 -0.00 -0.04 1.67 1.77 1icpA1 ARG 342 HD2 -0.21 -0.04 -0.12 -0.04 3.22 2.80 1icpA1 ARG 342 HD3 -0.10 0.20 -0.02 -0.04 3.22 3.26 1icpA1 PHE 343 H -0.17 0.64 -0.18 -0.55 8.34 8.08 1icpA1 PHE 343 HA -0.12 -0.04 0.40 -0.75 4.62 4.11 1icpA1 PHE 343 HB2 -0.21 0.21 0.15 -0.04 3.15 3.25 1icpA1 PHE 343 HB3 -0.14 -0.07 -0.05 -0.04 3.06 2.76 1icpA1 PHE 343 HD2 -0.25 0.04 -0.10 -0.04 7.28 6.94 1icpA1 PHE 343 HE2 -0.90 -0.02 -0.13 -0.04 7.38 6.30 1icpA1 PHE 343 HZ -0.58 -0.08 -0.21 -0.04 7.32 6.41 1icpA1 GLU 344 H 0.01 0.55 -0.15 -0.55 8.60 8.47 1icpA1 GLU 344 HA 0.01 -0.03 0.32 -0.75 4.29 3.83 1icpA1 GLU 344 HB2 -0.03 0.01 0.11 -0.04 2.09 2.13 1icpA1 GLU 344 HB3 -0.03 0.14 0.17 -0.04 1.99 2.23 1icpA1 GLU 344 HG2 -0.01 -0.00 -0.19 -0.04 2.34 2.10 1icpA1 GLU 344 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.31 1icpA1 LEU 345 H -0.00 0.40 -0.27 -0.55 8.37 7.95 1icpA1 LEU 345 HA -0.00 0.11 0.71 -0.75 4.35 4.41 1icpA1 LEU 345 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1icpA1 LEU 345 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.61 1icpA1 LEU 345 HG -0.01 0.10 -0.03 -0.04 1.64 1.66 1icpA1 LEU 345 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1icpA1 LEU 345 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1icpA1 ASN 346 H 0.03 0.35 -0.39 -0.55 8.53 7.97 1icpA1 ASN 346 HA 0.02 -0.04 0.34 -0.75 4.76 4.32 1icpA1 ASN 346 HB2 -0.01 0.03 -0.15 -0.04 2.88 2.71 1icpA1 ASN 346 HB3 -0.00 0.13 0.17 -0.04 2.79 3.04 1icpA1 ASN 346 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.91 1icpA1 ASN 346 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 1icpA1 ALA 347 H 0.01 0.44 -0.06 -0.55 8.40 8.25 1icpA1 ALA 347 HA 0.00 0.11 0.53 -0.75 4.34 4.22 1icpA1 ALA 347 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.37 1icpA1 PRO 348 HA 0.00 0.02 0.39 -0.51 4.44 4.34 1icpA1 PRO 348 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 1icpA1 PRO 348 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 1icpA1 PRO 348 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1icpA1 PRO 348 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1icpA1 PRO 348 HD2 -0.00 0.05 0.16 -0.04 3.68 3.84 1icpA1 PRO 348 HD3 -0.00 0.18 0.22 -0.04 3.65 4.00 1icpA1 LEU 349 H -0.00 0.09 0.13 -0.55 8.37 8.04 1icpA1 LEU 349 HA -0.05 0.22 0.87 -0.75 4.35 4.64 1icpA1 LEU 349 HB2 -0.00 -0.08 -0.01 -0.04 1.64 1.50 1icpA1 LEU 349 HB3 -0.04 0.08 -0.02 -0.04 1.64 1.62 1icpA1 LEU 349 HG 0.04 0.00 -0.13 -0.04 1.64 1.51 1icpA1 LEU 349 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.94 1icpA1 LEU 349 HD23 -0.06 0.06 -0.24 -0.04 0.89 0.61 1icpA1 ASN 350 H -0.05 0.19 0.04 -0.55 8.53 8.17 1icpA1 ASN 350 HA 0.01 -0.00 0.47 -0.75 4.76 4.49 1icpA1 ASN 350 HB2 -0.01 0.18 -0.01 -0.04 2.88 3.00 1icpA1 ASN 350 HB3 0.13 0.00 0.06 -0.04 2.79 2.94 1icpA1 ASN 350 HD21 -0.01 0.30 0.08 -0.04 7.03 7.36 1icpA1 ASN 350 HD22 -0.01 0.57 0.25 -0.04 7.74 8.50 1icpA1 LYS 351 H 0.01 0.07 0.16 -0.55 8.42 8.11 1icpA1 LYS 351 HA -0.17 0.06 0.52 -0.75 4.32 3.97 1icpA1 LYS 351 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.83 1icpA1 LYS 351 HB3 -0.16 0.00 0.07 -0.04 1.79 1.67 1icpA1 LYS 351 HG2 -0.03 0.01 0.08 -0.04 1.46 1.48 1icpA1 LYS 351 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1icpA1 LYS 351 HD2 -0.13 -0.05 -0.01 -0.04 1.69 1.46 1icpA1 LYS 351 HD3 -0.09 0.06 -0.26 -0.04 1.68 1.34 1icpA1 LYS 351 HE2 -0.03 0.10 0.02 -0.04 2.99 3.03 1icpA1 LYS 351 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.86 1icpA1 TYR 352 H -0.63 0.07 0.13 -0.55 8.29 7.30 1icpA1 TYR 352 HA 0.15 0.26 0.83 -0.75 4.56 5.05 1icpA1 TYR 352 HB2 0.40 -0.01 -0.09 -0.04 3.06 3.31 1icpA1 TYR 352 HB3 0.01 0.13 -0.02 -0.04 2.98 3.06 1icpA1 TYR 352 HD2 0.09 0.04 -0.21 -0.04 7.15 7.04 1icpA1 TYR 352 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.86 1icpA1 ASN 353 H 0.47 0.29 0.04 -0.55 8.53 8.78 1icpA1 ASN 353 HA 0.02 0.15 0.85 -0.75 4.76 5.02 1icpA1 ASN 353 HB2 0.10 0.10 -0.03 -0.04 2.88 3.01 1icpA1 ASN 353 HB3 0.14 0.05 0.16 -0.04 2.79 3.09 1icpA1 ASN 353 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1icpA1 ASN 353 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 1icpA1 ARG 354 H -0.23 0.26 0.07 -0.55 8.46 8.01 1icpA1 ARG 354 HA -2.75 0.10 0.35 -0.75 4.34 1.29 1icpA1 ARG 354 HB2 -0.43 0.03 0.10 -0.04 1.90 1.56 1icpA1 ARG 354 HB3 -0.39 0.02 0.09 -0.04 1.80 1.48 1icpA1 ARG 354 HG2 -0.13 -0.06 0.08 -0.04 1.67 1.52 1icpA1 ARG 354 HG3 -0.12 0.06 -0.18 -0.04 1.67 1.39 1icpA1 ARG 354 HD2 0.00 0.00 -0.00 -0.04 3.22 3.19 1icpA1 ARG 354 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 1icpA1 ASP 355 H -0.16 0.05 -0.38 -0.55 8.40 7.36 1icpA1 ASP 355 HA -0.04 0.15 0.42 -0.75 4.63 4.41 1icpA1 ASP 355 HB2 -0.03 -0.01 -0.01 -0.04 2.71 2.61 1icpA1 ASP 355 HB3 -0.00 0.04 0.07 -0.04 2.70 2.76 1icpA1 THR 356 H -0.08 0.45 -0.38 -0.55 8.28 7.72 1icpA1 THR 356 HA 0.06 0.15 0.97 -0.75 4.39 4.82 1icpA1 THR 356 HB 0.08 0.14 0.13 -0.04 4.32 4.63 1icpA1 THR 356 HG23 0.02 -0.05 -0.20 -0.04 1.22 0.95 1icpA1 PHE 357 H 0.00 0.29 -0.18 -0.55 8.34 7.90 1icpA1 PHE 357 HA -0.13 0.14 0.44 -0.75 4.62 4.32 1icpA1 PHE 357 HB2 -0.37 0.04 0.16 -0.04 3.15 2.93 1icpA1 PHE 357 HB3 -0.92 0.03 -0.02 -0.04 3.06 2.11 1icpA1 PHE 357 HD2 -0.08 0.07 -0.04 -0.04 7.28 7.19 1icpA1 PHE 357 HE2 -0.03 -0.04 -0.11 -0.04 7.38 7.16 1icpA1 PHE 357 HZ -0.31 -0.06 -0.12 -0.04 7.32 6.79 1icpA1 TYR 358 H 0.16 0.02 -0.21 -0.55 8.29 7.71 1icpA1 TYR 358 HA 0.08 0.38 0.76 -0.75 4.56 5.03 1icpA1 TYR 358 HB2 0.11 -0.07 -0.06 -0.04 3.06 2.99 1icpA1 TYR 358 HB3 0.10 -0.03 0.03 -0.04 2.98 3.04 1icpA1 TYR 358 HD2 0.10 0.03 -0.13 -0.04 7.15 7.10 1icpA1 TYR 358 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.86 1icpA1 THR 359 H 0.11 0.08 -0.36 -0.55 8.28 7.56 1icpA1 THR 359 HA 0.10 0.02 0.55 -0.75 4.39 4.30 1icpA1 THR 359 HB 0.05 -0.16 0.12 -0.04 4.32 4.29 1icpA1 THR 359 HG23 0.07 -0.01 0.06 -0.04 1.22 1.30 1icpA1 SER 360 H 0.05 -0.01 0.13 -0.55 8.46 8.08 1icpA1 SER 360 HA 0.04 0.49 0.85 -0.75 4.49 5.12 1icpA1 SER 360 HB2 0.18 -0.05 0.17 -0.04 3.95 4.21 1icpA1 SER 360 HB3 0.10 0.07 0.05 -0.04 3.93 4.11 1icpA1 ASP 361 H 0.00 0.06 -0.14 -0.55 8.40 7.77 1icpA1 ASP 361 HA -0.01 0.08 0.46 -0.75 4.63 4.40 1icpA1 ASP 361 HB2 -0.00 0.00 0.12 -0.04 2.71 2.79 1icpA1 ASP 361 HB3 -0.00 0.12 0.05 -0.04 2.70 2.82 1icpA1 PRO 362 HA -0.78 0.15 0.43 -0.51 4.44 3.73 1icpA1 PRO 362 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.20 1icpA1 PRO 362 HB3 -0.29 -0.01 0.14 -0.04 2.02 1.81 1icpA1 PRO 362 HG2 0.02 0.01 0.11 -0.04 2.03 2.14 1icpA1 PRO 362 HG3 0.06 0.11 0.14 -0.04 2.03 2.29 1icpA1 PRO 362 HD2 -0.02 -0.01 0.23 -0.04 3.68 3.84 1icpA1 PRO 362 HD3 -0.01 0.17 0.30 -0.04 3.65 4.07 1icpA1 ILE 363 H -0.01 -0.06 -0.24 -0.55 8.25 7.39 1icpA1 ILE 363 HA 0.12 0.26 1.05 -0.75 4.18 4.85 1icpA1 ILE 363 HB 0.02 -0.05 0.07 -0.04 1.89 1.88 1icpA1 ILE 363 HG12 0.07 0.09 -0.07 -0.04 1.49 1.54 1icpA1 ILE 363 HG13 0.05 -0.07 -0.34 -0.04 1.21 0.81 1icpA1 ILE 363 HG23 0.03 0.01 -0.23 -0.04 0.93 0.69 1icpA1 ILE 363 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1icpA1 VAL 364 H 0.01 0.02 0.03 -0.55 8.24 7.75 1icpA1 VAL 364 HA -0.02 0.02 0.40 -0.75 4.13 3.77 1icpA1 VAL 364 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 1icpA1 VAL 364 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1icpA1 VAL 364 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1icpA1 GLY 365 H -0.11 0.11 0.18 -0.55 8.43 8.07 1icpA1 GLY 365 HA2 -0.16 -0.02 0.28 -0.51 4.01 3.60 1icpA1 GLY 365 HA3 0.07 0.09 0.48 -0.51 4.01 4.14 1icpA1 TYR 366 H 0.14 0.25 -0.36 -0.55 8.29 7.77 1icpA1 TYR 366 HA 0.11 0.26 0.89 -0.75 4.56 5.05 1icpA1 TYR 366 HB2 -0.02 0.13 -0.35 -0.04 3.06 2.78 1icpA1 TYR 366 HB3 0.00 -0.09 -0.23 -0.04 2.98 2.62 1icpA1 TYR 366 HD2 -0.10 0.18 -0.02 -0.04 7.15 7.17 1icpA1 TYR 366 HE2 -0.26 -0.09 -0.21 -0.04 6.85 6.25 1icpA1 THR 367 H 0.13 0.35 0.26 -0.55 8.28 8.48 1icpA1 THR 367 HA -0.01 0.35 1.01 -0.75 4.39 4.98 1icpA1 THR 367 HB 0.04 0.01 0.15 -0.04 4.32 4.48 1icpA1 THR 367 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1icpA1 ASP 368 H 0.01 0.04 0.02 -0.55 8.40 7.92 1icpA1 ASP 368 HA 0.02 0.31 0.80 -0.75 4.63 5.00 1icpA1 ASP 368 HB2 -0.05 0.03 0.13 -0.04 2.71 2.78 1icpA1 ASP 368 HB3 -0.01 -0.04 -0.06 -0.04 2.70 2.55 1icpA1 TYR 369 H 0.12 0.16 -0.42 -0.55 8.29 7.60 1icpA1 TYR 369 HA -0.01 0.03 0.61 -0.75 4.56 4.44 1icpA1 TYR 369 HB2 -0.08 0.07 -0.04 -0.04 3.06 2.97 1icpA1 TYR 369 HB3 -0.07 0.29 -0.07 -0.04 2.98 3.09 1icpA1 TYR 369 HD2 0.02 0.09 -0.09 -0.04 7.15 7.14 1icpA1 TYR 369 HE2 0.10 0.20 -0.05 -0.04 6.85 7.06 1icpA1 PRO 370 HA 0.09 0.05 0.50 -0.51 4.44 4.57 1icpA1 PRO 370 HB2 0.06 0.14 -0.01 -0.04 2.28 2.43 1icpA1 PRO 370 HB3 0.05 -0.03 0.07 -0.04 2.02 2.08 1icpA1 PRO 370 HG2 0.04 0.01 0.04 -0.04 2.03 2.09 1icpA1 PRO 370 HG3 0.04 -0.04 0.06 -0.04 2.03 2.05 1icpA1 PRO 370 HD2 0.15 0.08 0.24 -0.04 3.68 4.11 1icpA1 PRO 370 HD3 0.03 0.18 0.27 -0.04 3.65 4.08 1icpA1 PHE 371 H 0.32 0.08 0.13 -0.55 8.34 8.31 1icpA1 PHE 371 HA -0.02 0.05 0.60 -0.75 4.62 4.50 1icpA1 PHE 371 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.15 1icpA1 PHE 371 HB3 -0.02 0.03 0.10 -0.04 3.06 3.12 1icpA1 PHE 371 HD2 -0.02 -0.07 0.05 -0.04 7.28 7.20 1icpA1 PHE 371 HE2 -0.03 0.10 0.01 -0.04 7.38 7.42 1icpA1 PHE 371 HZ -0.04 0.04 0.10 -0.04 7.32 7.37 1icpA1 LEU 372 H 0.12 0.08 0.11 -0.55 8.37 8.14 1icpA1 LEU 372 HA 0.03 0.03 0.36 -0.75 4.35 4.01 1icpA1 LEU 372 HB2 0.05 0.00 0.12 -0.04 1.64 1.77 1icpA1 LEU 372 HB3 0.02 -0.02 -0.09 -0.04 1.64 1.51 1icpA1 LEU 372 HG -0.02 0.03 0.01 -0.04 1.64 1.62 1icpA1 LEU 372 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1icpA1 LEU 372 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1icpA1 GLU 373 H 0.03 0.09 0.06 -0.55 8.60 8.23 1icpA1 GLU 373 HA 0.03 0.12 0.15 -0.75 4.29 3.84