============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 7 1.000 13.059 14.912 1.625 -99.200 -91.000 TYR 24 0.840 29.517 -7.274 13.555 -99.200 -91.000 HIS 27 0.900 30.891 -12.176 10.371 -99.200 -91.000 HIS 38 0.900 31.649 -2.392 14.094 -99.200 -91.000 TYR 48 0.840 37.383 2.696 3.869 -99.200 -91.000 TYR 49 0.840 30.399 4.579 -0.446 -99.200 -91.000 PHE 69 1.000 12.427 5.288 -13.035 -99.200 -91.000 HIS 76 0.900 22.421 3.630 -20.543 -99.200 -91.000 PHE 78 1.000 20.632 1.628 -10.526 -99.200 -91.000 TYR 82 0.840 30.460 -4.065 -11.623 -99.200 -91.000 TYR 90 0.840 28.195 -2.843 -6.936 -99.200 -91.000 PHE 98 1.000 25.399 -3.320 -11.543 -99.200 -91.000 TYR 110 0.840 12.543 -1.187 -17.102 -99.200 -91.000 PHE 117 1.000 17.941 -15.761 -9.608 -99.200 -91.000 TYR 123 0.840 14.712 -15.439 -4.913 -99.200 -91.000 TYR 138 0.840 8.795 10.283 -8.327 -99.200 -91.000 PHE 147 1.000 7.721 7.194 -11.239 -99.200 -91.000 HIS 156 0.900 17.622 -7.142 -7.413 -99.200 -91.000 TYR 162 0.840 7.850 -6.434 -9.469 -99.200 -91.000 HIS 173 0.900 4.516 7.961 1.426 -99.200 -91.000 HIS 184 0.900 -3.774 3.648 13.749 -99.200 -91.000 PHE 185 1.000 5.904 2.479 9.562 -99.200 -91.000 HIS 192 0.900 -0.325 1.292 0.673 -99.200 -91.000 TYR 216 0.840 7.966 -8.901 0.137 -99.200 -91.000 PHE 248 1.000 11.397 -14.363 -0.220 -99.200 -91.000 TYR 256 0.840 10.577 -7.464 15.650 -99.200 -91.000 PHE 258 1.000 10.470 2.929 12.274 -99.200 -91.000 HIS 265 0.900 17.003 -5.807 23.205 -99.200 -91.000 PHE 272 1.000 24.765 2.639 22.536 -99.200 -91.000 TYR 281 0.840 16.436 -6.330 17.741 -99.200 -91.000 TYR 303 0.840 8.992 7.908 13.996 -99.200 -91.000 TYR 304 0.840 13.494 7.159 15.817 -99.200 -91.000 TRP 313 1.040 27.537 5.618 16.517 -99.200 -91.000 TRP6 313 1.020 25.784 4.023 16.353 -99.200 -91.000 PHE 320 1.000 30.546 13.270 7.684 -99.200 -91.000 HIS 331 0.900 13.250 19.745 1.821 -99.200 -91.000 PHE 334 1.000 12.956 15.006 -7.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qtyA1 MET 1 HA -0.01 -0.11 0.18 -0.75 4.52 3.83 2qtyA1 MET 1 HB2 -0.01 -0.19 0.05 -0.04 2.15 1.96 2qtyA1 MET 1 HB3 -0.02 0.02 0.03 -0.04 2.03 2.02 2qtyA1 MET 1 HG2 -0.05 0.09 -0.06 -0.04 2.63 2.57 2qtyA1 MET 1 HG3 -0.01 0.02 -0.37 -0.04 2.56 2.16 2qtyA1 MET 1 HE3 -0.06 0.05 -0.06 -0.04 2.10 1.99 2qtyA1 ALA 2 H -0.01 0.02 0.11 -0.55 8.40 7.97 2qtyA1 ALA 2 HA 0.00 0.17 0.41 -0.75 4.34 4.17 2qtyA1 ALA 2 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 2qtyA1 SER 3 H 0.03 0.19 0.21 -0.55 8.46 8.35 2qtyA1 SER 3 HA 0.12 0.23 0.38 -0.75 4.49 4.46 2qtyA1 SER 3 HB2 0.15 0.03 0.06 -0.04 3.95 4.14 2qtyA1 SER 3 HB3 0.12 0.16 0.14 -0.04 3.93 4.31 2qtyA1 ILE 4 H -0.25 0.07 -0.21 -0.55 8.25 7.31 2qtyA1 ILE 4 HA -0.67 0.10 0.32 -0.75 4.18 3.17 2qtyA1 ILE 4 HB -0.81 0.05 0.08 -0.04 1.89 1.17 2qtyA1 ILE 4 HG12 -0.19 0.03 -0.00 -0.04 1.49 1.29 2qtyA1 ILE 4 HG13 -0.15 -0.03 -0.09 -0.04 1.21 0.89 2qtyA1 ILE 4 HG23 -0.16 0.00 -0.01 -0.04 0.93 0.72 2qtyA1 ILE 4 HD13 -0.27 0.00 0.06 -0.04 0.88 0.63 2qtyA1 SER 5 H -0.06 0.17 -0.25 -0.55 8.46 7.77 2qtyA1 SER 5 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2qtyA1 SER 5 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 2qtyA1 SER 5 HB3 -0.00 0.27 0.12 -0.04 3.93 4.28 2qtyA1 ARG 6 H 0.08 0.43 -0.14 -0.55 8.46 8.28 2qtyA1 ARG 6 HA 0.07 0.06 0.52 -0.75 4.34 4.24 2qtyA1 ARG 6 HB2 0.24 0.07 0.17 -0.04 1.90 2.34 2qtyA1 ARG 6 HB3 0.11 0.02 0.09 -0.04 1.80 1.98 2qtyA1 ARG 6 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 2qtyA1 ARG 6 HG3 0.05 -0.02 -0.08 -0.04 1.67 1.58 2qtyA1 ARG 6 HD2 0.09 -0.03 0.04 -0.04 3.22 3.28 2qtyA1 ARG 6 HD3 0.05 0.09 0.10 -0.04 3.22 3.41 2qtyA1 PHE 7 H 0.37 0.48 -0.18 -0.55 8.34 8.46 2qtyA1 PHE 7 HA 0.05 0.06 0.37 -0.75 4.62 4.35 2qtyA1 PHE 7 HB2 0.03 0.05 0.15 -0.04 3.15 3.34 2qtyA1 PHE 7 HB3 0.07 -0.01 -0.09 -0.04 3.06 3.00 2qtyA1 PHE 7 HD2 0.13 0.06 -0.02 -0.04 7.28 7.42 2qtyA1 PHE 7 HE2 0.09 0.08 -0.14 -0.04 7.38 7.37 2qtyA1 PHE 7 HZ 0.04 0.16 -0.03 -0.04 7.32 7.45 2qtyA1 ARG 8 H 0.15 0.59 -0.04 -0.55 8.46 8.61 2qtyA1 ARG 8 HA 0.10 -0.01 0.42 -0.75 4.34 4.10 2qtyA1 ARG 8 HB2 0.05 0.05 0.15 -0.04 1.90 2.11 2qtyA1 ARG 8 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 2qtyA1 ARG 8 HG2 0.06 -0.00 0.05 -0.04 1.67 1.73 2qtyA1 ARG 8 HG3 0.05 0.12 0.06 -0.04 1.67 1.86 2qtyA1 ARG 8 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2qtyA1 ARG 8 HD3 -0.00 -0.03 -0.10 -0.04 3.22 3.05 2qtyA1 GLY 9 H 0.08 0.62 -0.24 -0.55 8.43 8.34 2qtyA1 GLY 9 HA2 0.06 -0.05 0.16 -0.51 4.01 3.67 2qtyA1 GLY 9 HA3 0.06 0.15 0.14 -0.51 4.01 3.85 2qtyA1 CYS 10 H 0.05 0.71 -0.37 -0.55 8.50 8.34 2qtyA1 CYS 10 HA 0.01 -0.00 0.35 -0.75 4.58 4.19 2qtyA1 CYS 10 HB2 -0.03 0.13 0.09 -0.04 2.97 3.11 2qtyA1 CYS 10 HB3 -0.04 0.13 0.16 -0.04 2.97 3.19 2qtyA1 LEU 11 H 0.03 0.52 -0.11 -0.55 8.37 8.27 2qtyA1 LEU 11 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 2qtyA1 LEU 11 HB2 0.05 0.10 0.05 -0.04 1.64 1.80 2qtyA1 LEU 11 HB3 0.03 -0.07 0.02 -0.04 1.64 1.57 2qtyA1 LEU 11 HG 0.02 0.16 -0.00 -0.04 1.64 1.78 2qtyA1 LEU 11 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 2qtyA1 LEU 11 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2qtyA1 ALA 12 H 0.06 0.61 -0.19 -0.55 8.40 8.34 2qtyA1 ALA 12 HA 0.09 -0.01 0.50 -0.75 4.34 4.16 2qtyA1 ALA 12 HB3 0.08 0.01 0.02 -0.04 1.41 1.49 2qtyA1 GLY 13 H 0.06 0.78 -0.17 -0.55 8.43 8.56 2qtyA1 GLY 13 HA2 0.10 -0.04 0.36 -0.51 4.01 3.92 2qtyA1 GLY 13 HA3 0.08 0.31 0.27 -0.51 4.01 4.15 2qtyA1 ALA 14 H 0.05 0.51 -0.24 -0.55 8.40 8.16 2qtyA1 ALA 14 HA 0.05 0.12 0.51 -0.75 4.34 4.26 2qtyA1 ALA 14 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 2qtyA1 LEU 15 H 0.05 0.63 -0.16 -0.55 8.37 8.35 2qtyA1 LEU 15 HA 0.05 -0.10 0.40 -0.75 4.35 3.95 2qtyA1 LEU 15 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2qtyA1 LEU 15 HB3 0.09 0.15 0.16 -0.04 1.64 2.00 2qtyA1 LEU 15 HG 0.11 -0.01 -0.23 -0.04 1.64 1.47 2qtyA1 LEU 15 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 2qtyA1 LEU 15 HD23 0.16 0.03 -0.18 -0.04 0.89 0.86 2qtyA1 LEU 16 H 0.10 0.68 -0.17 -0.55 8.37 8.43 2qtyA1 LEU 16 HA 0.12 0.02 0.32 -0.75 4.35 4.06 2qtyA1 LEU 16 HB2 0.16 0.11 0.11 -0.04 1.64 1.98 2qtyA1 LEU 16 HB3 0.28 -0.06 -0.09 -0.04 1.64 1.73 2qtyA1 LEU 16 HG 0.13 0.15 0.00 -0.04 1.64 1.88 2qtyA1 LEU 16 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.90 2qtyA1 LEU 16 HD23 0.26 -0.03 -0.18 -0.04 0.89 0.90 2qtyA1 GLY 17 H 0.10 0.63 -0.22 -0.55 8.43 8.40 2qtyA1 GLY 17 HA2 0.10 -0.00 0.28 -0.51 4.01 3.88 2qtyA1 GLY 17 HA3 0.08 0.10 -0.23 -0.51 4.01 3.45 2qtyA1 ASP 18 H 0.07 0.56 -0.16 -0.55 8.40 8.32 2qtyA1 ASP 18 HA 0.05 -0.03 0.51 -0.75 4.63 4.40 2qtyA1 ASP 18 HB2 0.05 0.05 0.13 -0.04 2.71 2.89 2qtyA1 ASP 18 HB3 0.08 0.16 0.22 -0.04 2.70 3.11 2qtyA1 CYS 19 H 0.08 0.75 -0.00 -0.55 8.50 8.78 2qtyA1 CYS 19 HA 0.07 0.10 0.19 -0.75 4.58 4.19 2qtyA1 CYS 19 HB2 0.06 0.05 0.09 -0.04 2.97 3.12 2qtyA1 CYS 19 HB3 0.02 0.00 -0.11 -0.04 2.97 2.84 2qtyA1 VAL 20 H 0.04 0.71 -0.05 -0.55 8.24 8.39 2qtyA1 VAL 20 HA -0.00 0.08 0.44 -0.75 4.13 3.89 2qtyA1 VAL 20 HB 0.01 0.07 0.04 -0.04 2.12 2.19 2qtyA1 VAL 20 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.60 2qtyA1 VAL 20 HG23 -0.17 -0.00 0.01 -0.04 0.95 0.74 2qtyA1 GLY 21 H 0.06 0.49 -0.28 -0.55 8.43 8.16 2qtyA1 GLY 21 HA2 0.12 0.03 0.35 -0.51 4.01 3.99 2qtyA1 GLY 21 HA3 0.06 0.11 0.14 -0.51 4.01 3.82 2qtyA1 ALA 22 H 0.04 0.50 -0.31 -0.55 8.40 8.08 2qtyA1 ALA 22 HA -0.00 -0.18 0.34 -0.75 4.34 3.74 2qtyA1 ALA 22 HB3 0.02 0.05 0.08 -0.04 1.41 1.51 2qtyA1 VAL 23 H -0.16 0.30 -0.22 -0.55 8.24 7.62 2qtyA1 VAL 23 HA -0.21 0.05 0.38 -0.75 4.13 3.61 2qtyA1 VAL 23 HB -0.27 0.05 0.10 -0.04 2.12 1.96 2qtyA1 VAL 23 HG13 -1.31 0.03 -0.09 -0.04 0.97 -0.44 2qtyA1 VAL 23 HG23 -0.30 -0.01 0.07 -0.04 0.95 0.67 2qtyA1 TYR 24 H -0.19 0.37 -0.39 -0.55 8.29 7.53 2qtyA1 TYR 24 HA -0.93 0.18 0.76 -0.75 4.56 3.82 2qtyA1 TYR 24 HB2 -0.19 0.09 0.05 -0.04 3.06 2.96 2qtyA1 TYR 24 HB3 -0.24 -0.05 0.13 -0.04 2.98 2.77 2qtyA1 TYR 24 HD2 -0.26 0.05 -0.00 -0.04 7.15 6.89 2qtyA1 TYR 24 HE2 -0.24 -0.00 -0.05 -0.04 6.85 6.51 2qtyA1 GLU 25 H -0.09 0.46 -0.23 -0.55 8.60 8.19 2qtyA1 GLU 25 HA 0.02 -0.20 0.41 -0.75 4.29 3.77 2qtyA1 GLU 25 HB2 -0.00 0.03 0.19 -0.04 2.09 2.27 2qtyA1 GLU 25 HB3 0.01 0.09 0.13 -0.04 1.99 2.18 2qtyA1 GLU 25 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 2qtyA1 GLU 25 HG3 0.02 -0.23 0.13 -0.04 2.34 2.21 2qtyA1 ALA 26 H 0.05 0.38 0.36 -0.55 8.40 8.64 2qtyA1 ALA 26 HA 0.06 -0.10 0.28 -0.75 4.34 3.83 2qtyA1 ALA 26 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 2qtyA1 HIS 27 H 0.25 0.65 -0.31 -0.55 8.41 8.45 2qtyA1 HIS 27 HA 0.02 -0.00 0.56 -0.75 4.63 4.45 2qtyA1 HIS 27 HB2 0.08 0.10 0.14 -0.04 3.26 3.55 2qtyA1 HIS 27 HB3 0.04 0.01 0.01 -0.04 3.20 3.22 2qtyA1 HIS 27 HD2 0.02 0.15 -0.23 -0.04 6.97 6.87 2qtyA1 HIS 27 HE1 -0.02 -0.04 0.05 -0.04 7.75 7.69 2qtyA1 ASP 28 H 0.01 0.13 0.25 -0.55 8.40 8.24 2qtyA1 ASP 28 HA 0.02 0.06 0.33 -0.75 4.63 4.30 2qtyA1 ASP 28 HB2 0.00 0.00 0.13 -0.04 2.71 2.81 2qtyA1 ASP 28 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2qtyA1 THR 29 H 0.03 0.11 -0.12 -0.55 8.28 7.75 2qtyA1 THR 29 HA -0.02 0.25 0.86 -0.75 4.39 4.73 2qtyA1 THR 29 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 2qtyA1 THR 29 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 2qtyA1 VAL 30 H -0.07 0.37 0.00 -0.55 8.24 8.00 2qtyA1 VAL 30 HA -0.07 0.08 0.76 -0.75 4.13 4.14 2qtyA1 VAL 30 HB -0.23 0.09 0.05 -0.04 2.12 1.99 2qtyA1 VAL 30 HG13 -0.75 0.01 -0.14 -0.04 0.97 0.05 2qtyA1 VAL 30 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 2qtyA1 SER 31 H -0.06 0.12 0.08 -0.55 8.46 8.06 2qtyA1 SER 31 HA -0.06 0.16 0.63 -0.75 4.49 4.47 2qtyA1 SER 31 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.00 2qtyA1 SER 31 HB3 -0.02 0.10 0.11 -0.04 3.93 4.09 2qtyA1 LEU 32 H -0.05 0.18 0.22 -0.55 8.37 8.17 2qtyA1 LEU 32 HA -0.11 0.16 0.48 -0.75 4.35 4.12 2qtyA1 LEU 32 HB2 -0.02 -0.02 0.20 -0.04 1.64 1.76 2qtyA1 LEU 32 HB3 -0.01 0.04 0.04 -0.04 1.64 1.67 2qtyA1 LEU 32 HG -0.03 0.10 -0.06 -0.04 1.64 1.60 2qtyA1 LEU 32 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.72 2qtyA1 LEU 32 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2qtyA1 ALA 33 H -0.01 0.06 -0.07 -0.55 8.40 7.83 2qtyA1 ALA 33 HA 0.02 0.12 0.38 -0.75 4.34 4.10 2qtyA1 ALA 33 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2qtyA1 SER 34 H -0.03 0.03 -0.39 -0.55 8.46 7.52 2qtyA1 SER 34 HA 0.05 0.06 0.28 -0.75 4.49 4.13 2qtyA1 SER 34 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 2qtyA1 SER 34 HB3 -0.08 0.16 0.11 -0.04 3.93 4.08 2qtyA1 VAL 35 H -0.12 0.42 -0.13 -0.55 8.24 7.85 2qtyA1 VAL 35 HA 0.04 0.06 0.45 -0.75 4.13 3.93 2qtyA1 VAL 35 HB -0.14 0.05 0.11 -0.04 2.12 2.10 2qtyA1 VAL 35 HG13 -0.08 0.02 -0.05 -0.04 0.97 0.82 2qtyA1 VAL 35 HG23 -0.47 0.06 -0.11 -0.04 0.95 0.39 2qtyA1 LEU 36 H -0.03 0.69 -0.08 -0.55 8.37 8.41 2qtyA1 LEU 36 HA -0.04 -0.01 0.54 -0.75 4.35 4.09 2qtyA1 LEU 36 HB2 0.03 0.09 0.15 -0.04 1.64 1.87 2qtyA1 LEU 36 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.65 2qtyA1 LEU 36 HG -0.05 0.05 0.05 -0.04 1.64 1.65 2qtyA1 LEU 36 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 2qtyA1 LEU 36 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.75 2qtyA1 SER 37 H 0.05 0.57 -0.09 -0.55 8.46 8.44 2qtyA1 SER 37 HA 0.06 0.02 0.50 -0.75 4.49 4.32 2qtyA1 SER 37 HB2 0.06 0.09 0.13 -0.04 3.95 4.20 2qtyA1 SER 37 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.92 2qtyA1 HIS 38 H 0.15 0.45 -0.21 -0.55 8.41 8.25 2qtyA1 HIS 38 HA -0.04 0.03 0.40 -0.75 4.63 4.26 2qtyA1 HIS 38 HB2 0.12 0.03 0.13 -0.04 3.26 3.50 2qtyA1 HIS 38 HB3 0.01 0.12 0.22 -0.04 3.20 3.51 2qtyA1 HIS 38 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 2qtyA1 HIS 38 HE1 -0.15 -0.00 0.01 -0.04 7.75 7.56 2qtyA1 VAL 39 H -0.08 0.54 -0.02 -0.55 8.24 8.13 2qtyA1 VAL 39 HA -0.69 0.08 0.49 -0.75 4.13 3.25 2qtyA1 VAL 39 HB -0.94 -0.07 0.04 -0.04 2.12 1.10 2qtyA1 VAL 39 HG13 -0.55 0.02 -0.00 -0.04 0.97 0.40 2qtyA1 VAL 39 HG23 0.01 0.03 0.05 -0.04 0.95 0.99 2qtyA1 GLU 40 H 0.04 0.62 -0.14 -0.55 8.60 8.57 2qtyA1 GLU 40 HA 0.16 -0.01 0.45 -0.75 4.29 4.14 2qtyA1 GLU 40 HB2 0.09 0.07 0.14 -0.04 2.09 2.34 2qtyA1 GLU 40 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 2qtyA1 GLU 40 HG2 0.23 -0.06 0.02 -0.04 2.34 2.49 2qtyA1 GLU 40 HG3 0.35 0.01 0.05 -0.04 2.34 2.71 2qtyA1 SER 41 H -0.05 0.40 -0.49 -0.55 8.46 7.77 2qtyA1 SER 41 HA -0.01 -0.00 0.37 -0.75 4.49 4.09 2qtyA1 SER 41 HB2 -0.03 -0.09 0.07 -0.04 3.95 3.85 2qtyA1 SER 41 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 2qtyA1 LEU 42 H -0.13 0.41 -0.57 -0.55 8.37 7.53 2qtyA1 LEU 42 HA -0.09 0.16 0.76 -0.75 4.35 4.42 2qtyA1 LEU 42 HB2 -0.23 0.05 -0.01 -0.04 1.64 1.40 2qtyA1 LEU 42 HB3 -0.11 -0.01 0.04 -0.04 1.64 1.52 2qtyA1 LEU 42 HG -0.44 0.14 0.05 -0.04 1.64 1.35 2qtyA1 LEU 42 HD13 -0.77 -0.04 0.02 -0.04 0.93 0.10 2qtyA1 LEU 42 HD23 -0.24 0.01 -0.05 -0.04 0.89 0.56 2qtyA1 GLU 43 H 0.03 0.40 -0.42 -0.55 8.60 8.06 2qtyA1 GLU 43 HA 0.06 0.06 0.78 -0.75 4.29 4.44 2qtyA1 GLU 43 HB2 0.07 0.14 0.27 -0.04 2.09 2.53 2qtyA1 GLU 43 HB3 0.06 -0.04 0.15 -0.04 1.99 2.12 2qtyA1 GLU 43 HG2 0.23 -0.01 -0.18 -0.04 2.34 2.34 2qtyA1 GLU 43 HG3 0.20 -0.03 0.02 -0.04 2.34 2.48 2qtyA1 PRO 44 HA 0.01 0.16 0.56 -0.51 4.44 4.65 2qtyA1 PRO 44 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 2qtyA1 PRO 44 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2qtyA1 PRO 44 HG2 -0.00 0.01 0.29 -0.04 2.03 2.29 2qtyA1 PRO 44 HG3 -0.01 0.14 0.18 -0.04 2.03 2.30 2qtyA1 PRO 44 HD2 0.01 0.11 -0.12 -0.04 3.68 3.64 2qtyA1 PRO 44 HD3 -0.01 0.12 -0.59 -0.04 3.65 3.13 2qtyA1 GLU 55 HA -0.01 -0.13 0.20 -0.75 4.29 3.60 2qtyA1 GLU 55 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 2qtyA1 GLU 55 HB3 0.01 0.24 -0.01 -0.04 1.99 2.19 2qtyA1 GLU 55 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 2qtyA1 GLU 55 HG3 0.10 -0.02 0.05 -0.04 2.34 2.42 2qtyA1 THR 56 H -0.11 -0.03 0.10 -0.55 8.28 7.69 2qtyA1 THR 56 HA -0.15 0.23 0.75 -0.75 4.39 4.46 2qtyA1 THR 56 HB -0.16 -0.03 0.09 -0.04 4.32 4.18 2qtyA1 THR 56 HG23 -0.94 -0.05 -0.11 -0.04 1.22 0.09 2qtyA1 LEU 57 H -0.17 0.88 0.34 -0.55 8.37 8.87 2qtyA1 LEU 57 HA -0.12 0.11 0.86 -0.75 4.35 4.45 2qtyA1 LEU 57 HB2 -0.07 -0.09 0.07 -0.04 1.64 1.51 2qtyA1 LEU 57 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.57 2qtyA1 LEU 57 HG -0.13 0.11 -0.02 -0.04 1.64 1.55 2qtyA1 LEU 57 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 2qtyA1 LEU 57 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.75 2qtyA1 TYR 58 H -0.00 0.21 0.08 -0.55 8.29 8.02 2qtyA1 TYR 58 HA -0.05 -0.03 0.59 -0.75 4.56 4.31 2qtyA1 TYR 58 HB2 -0.07 0.02 0.09 -0.04 3.06 3.07 2qtyA1 TYR 58 HB3 -0.16 0.05 0.07 -0.04 2.98 2.89 2qtyA1 TYR 58 HD2 -0.08 -0.01 0.03 -0.04 7.15 7.05 2qtyA1 TYR 58 HE2 -0.03 0.00 0.00 -0.04 6.85 6.79 2qtyA1 TYR 59 H -0.08 0.05 0.18 -0.55 8.29 7.89 2qtyA1 TYR 59 HA 0.05 0.12 0.61 -0.75 4.56 4.58 2qtyA1 TYR 59 HB2 0.04 -0.16 0.16 -0.04 3.06 3.05 2qtyA1 TYR 59 HB3 0.06 0.13 0.11 -0.04 2.98 3.23 2qtyA1 TYR 59 HD2 0.05 0.19 -0.16 -0.04 7.15 7.18 2qtyA1 TYR 59 HE2 0.05 -0.03 -0.14 -0.04 6.85 6.70 2qtyA1 THR 60 H 0.20 -0.05 0.12 -0.55 8.28 8.00 2qtyA1 THR 60 HA 0.03 0.41 0.94 -0.75 4.39 5.02 2qtyA1 THR 60 HB -0.02 0.24 0.31 -0.04 4.32 4.82 2qtyA1 THR 60 HG23 0.04 0.05 -0.11 -0.04 1.22 1.15 2qtyA1 ASP 61 H -0.15 0.46 0.03 -0.55 8.40 8.19 2qtyA1 ASP 61 HA -0.41 0.10 0.37 -0.75 4.63 3.95 2qtyA1 ASP 61 HB2 -0.44 -0.02 -0.09 -0.04 2.71 2.12 2qtyA1 ASP 61 HB3 -0.85 0.03 -0.27 -0.04 2.70 1.56 2qtyA1 ASP 62 H -0.02 0.11 -0.31 -0.55 8.40 7.63 2qtyA1 ASP 62 HA -0.01 0.05 0.28 -0.75 4.63 4.19 2qtyA1 ASP 62 HB2 0.02 -0.03 0.01 -0.04 2.71 2.67 2qtyA1 ASP 62 HB3 0.01 0.16 -0.05 -0.04 2.70 2.78 2qtyA1 THR 63 H 0.03 0.09 -0.20 -0.55 8.28 7.65 2qtyA1 THR 63 HA -0.07 0.10 0.46 -0.75 4.39 4.13 2qtyA1 THR 63 HB -0.10 0.05 0.08 -0.04 4.32 4.30 2qtyA1 THR 63 HG23 -0.59 0.03 -0.12 -0.04 1.22 0.50 2qtyA1 ALA 64 H 0.05 0.48 -0.12 -0.55 8.40 8.26 2qtyA1 ALA 64 HA 0.04 0.05 0.34 -0.75 4.34 4.03 2qtyA1 ALA 64 HB3 0.17 0.03 0.01 -0.04 1.41 1.58 2qtyA1 MET 65 H 0.04 0.60 -0.25 -0.55 8.47 8.32 2qtyA1 MET 65 HA 0.14 0.04 0.39 -0.75 4.52 4.34 2qtyA1 MET 65 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 2qtyA1 MET 65 HB3 -0.13 -0.02 -0.04 -0.04 2.03 1.80 2qtyA1 MET 65 HG2 0.21 -0.00 -0.05 -0.04 2.63 2.75 2qtyA1 MET 65 HG3 0.15 0.11 0.01 -0.04 2.56 2.79 2qtyA1 MET 65 HE3 -0.51 0.01 -0.06 -0.04 2.10 1.50 2qtyA1 THR 66 H 0.02 0.49 -0.13 -0.55 8.28 8.11 2qtyA1 THR 66 HA 0.06 0.09 0.59 -0.75 4.39 4.37 2qtyA1 THR 66 HB -0.02 0.07 0.22 -0.04 4.32 4.55 2qtyA1 THR 66 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 2qtyA1 ARG 67 H 0.00 0.64 -0.25 -0.55 8.46 8.31 2qtyA1 ARG 67 HA 0.02 -0.02 0.28 -0.75 4.34 3.87 2qtyA1 ARG 67 HB2 -0.01 0.18 0.13 -0.04 1.90 2.16 2qtyA1 ARG 67 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 2qtyA1 ARG 67 HG2 -0.05 -0.05 -0.04 -0.04 1.67 1.50 2qtyA1 ARG 67 HG3 -0.10 0.02 0.01 -0.04 1.67 1.55 2qtyA1 ARG 67 HD2 -0.24 -0.04 -0.08 -0.04 3.22 2.82 2qtyA1 ARG 67 HD3 -0.38 0.02 -0.16 -0.04 3.22 2.65 2qtyA1 ALA 68 H 0.13 0.41 -0.15 -0.55 8.40 8.25 2qtyA1 ALA 68 HA 0.09 0.03 0.39 -0.75 4.34 4.10 2qtyA1 ALA 68 HB3 0.27 0.01 -0.02 -0.04 1.41 1.63 2qtyA1 LEU 69 H 0.25 0.66 -0.20 -0.55 8.37 8.54 2qtyA1 LEU 69 HA 0.12 -0.03 0.41 -0.75 4.35 4.09 2qtyA1 LEU 69 HB2 0.41 0.03 0.11 -0.04 1.64 2.14 2qtyA1 LEU 69 HB3 0.17 0.15 0.21 -0.04 1.64 2.13 2qtyA1 LEU 69 HG 0.21 -0.08 0.00 -0.04 1.64 1.73 2qtyA1 LEU 69 HD13 0.24 0.06 -0.06 -0.04 0.93 1.13 2qtyA1 LEU 69 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 2qtyA1 VAL 70 H 0.09 0.56 -0.12 -0.55 8.24 8.21 2qtyA1 VAL 70 HA 0.06 -0.02 0.34 -0.75 4.13 3.77 2qtyA1 VAL 70 HB 0.05 0.09 0.11 -0.04 2.12 2.34 2qtyA1 VAL 70 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 2qtyA1 VAL 70 HG23 0.04 0.02 0.00 -0.04 0.95 0.98 2qtyA1 GLN 71 H 0.05 0.68 -0.12 -0.55 8.47 8.53 2qtyA1 GLN 71 HA 0.04 -0.01 0.37 -0.75 4.36 4.01 2qtyA1 GLN 71 HB2 0.03 0.13 0.17 -0.04 2.15 2.44 2qtyA1 GLN 71 HB3 0.02 -0.05 -0.00 -0.04 2.02 1.94 2qtyA1 GLN 71 HG2 0.04 0.11 0.06 -0.04 2.40 2.57 2qtyA1 GLN 71 HG3 0.04 -0.05 -0.05 -0.04 2.39 2.29 2qtyA1 GLN 71 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2qtyA1 GLN 71 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.62 2qtyA1 SER 72 H 0.01 0.50 -0.31 -0.55 8.46 8.12 2qtyA1 SER 72 HA -0.04 0.01 0.38 -0.75 4.49 4.09 2qtyA1 SER 72 HB2 -0.11 0.07 0.07 -0.04 3.95 3.94 2qtyA1 SER 72 HB3 -0.06 0.14 0.18 -0.04 3.93 4.14 2qtyA1 LEU 73 H 0.04 0.46 -0.07 -0.55 8.37 8.26 2qtyA1 LEU 73 HA 0.09 0.10 0.27 -0.75 4.35 4.05 2qtyA1 LEU 73 HB2 0.09 0.10 0.09 -0.04 1.64 1.88 2qtyA1 LEU 73 HB3 0.06 0.00 -0.11 -0.04 1.64 1.55 2qtyA1 LEU 73 HG 0.07 0.17 -0.02 -0.04 1.64 1.82 2qtyA1 LEU 73 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.57 2qtyA1 LEU 73 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 2qtyA1 LEU 74 H 0.10 0.63 -0.15 -0.55 8.37 8.41 2qtyA1 LEU 74 HA 0.08 0.05 0.49 -0.75 4.35 4.21 2qtyA1 LEU 74 HB2 0.05 0.08 0.08 -0.04 1.64 1.81 2qtyA1 LEU 74 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 2qtyA1 LEU 74 HG 0.12 0.13 0.01 -0.04 1.64 1.86 2qtyA1 LEU 74 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2qtyA1 LEU 74 HD23 0.13 -0.01 -0.19 -0.04 0.89 0.78 2qtyA1 ALA 75 H 0.02 0.55 -0.14 -0.55 8.40 8.28 2qtyA1 ALA 75 HA -0.01 0.02 0.45 -0.75 4.34 4.05 2qtyA1 ALA 75 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2qtyA1 LYS 76 H 0.01 0.48 -0.13 -0.55 8.42 8.22 2qtyA1 LYS 76 HA -0.02 0.13 0.72 -0.75 4.32 4.39 2qtyA1 LYS 76 HB2 -0.03 0.20 0.08 -0.04 1.87 2.08 2qtyA1 LYS 76 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.64 2qtyA1 LYS 76 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 2qtyA1 LYS 76 HG3 -0.08 -0.17 0.00 -0.04 1.46 1.17 2qtyA1 LYS 76 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.54 2qtyA1 LYS 76 HD3 -0.03 0.16 -0.12 -0.04 1.68 1.66 2qtyA1 LYS 76 HE2 -0.03 0.04 -0.09 -0.04 2.99 2.87 2qtyA1 LYS 76 HE3 -0.04 -0.12 -0.03 -0.04 2.99 2.76 2qtyA1 GLU 77 H 0.03 0.31 -0.19 -0.55 8.60 8.20 2qtyA1 GLU 77 HA -0.05 0.08 0.31 -0.75 4.29 3.87 2qtyA1 GLU 77 HB2 -0.06 0.09 -0.00 -0.04 2.09 2.07 2qtyA1 GLU 77 HB3 -0.20 -0.02 0.19 -0.04 1.99 1.92 2qtyA1 GLU 77 HG2 -0.18 0.05 0.03 -0.04 2.34 2.20 2qtyA1 GLU 77 HG3 -0.08 0.03 -0.28 -0.04 2.34 1.98 2qtyA1 ALA 78 H 0.16 0.30 -0.05 -0.55 8.40 8.26 2qtyA1 ALA 78 HA 0.14 0.03 0.53 -0.75 4.34 4.28 2qtyA1 ALA 78 HB3 0.05 0.06 -0.24 -0.04 1.41 1.24 2qtyA1 PHE 79 H 0.08 0.14 0.07 -0.55 8.34 8.08 2qtyA1 PHE 79 HA -0.05 0.07 0.63 -0.75 4.62 4.51 2qtyA1 PHE 79 HB2 -0.40 0.04 0.06 -0.04 3.15 2.81 2qtyA1 PHE 79 HB3 -0.74 0.01 0.11 -0.04 3.06 2.40 2qtyA1 PHE 79 HD2 0.10 0.04 -0.11 -0.04 7.28 7.27 2qtyA1 PHE 79 HE2 0.14 0.01 -0.11 -0.04 7.38 7.38 2qtyA1 PHE 79 HZ 0.13 0.07 -0.25 -0.04 7.32 7.22 2qtyA1 ASP 80 H -0.60 0.23 0.06 -0.55 8.40 7.54 2qtyA1 ASP 80 HA -0.30 0.15 0.73 -0.75 4.63 4.45 2qtyA1 ASP 80 HB2 -0.14 0.21 -0.13 -0.04 2.71 2.60 2qtyA1 ASP 80 HB3 -0.22 0.01 0.14 -0.04 2.70 2.59 2qtyA1 GLU 81 H -0.33 0.25 0.04 -0.55 8.60 8.02 2qtyA1 GLU 81 HA -0.49 0.10 0.18 -0.75 4.29 3.32 2qtyA1 GLU 81 HB2 -0.15 0.06 -0.03 -0.04 2.09 1.93 2qtyA1 GLU 81 HB3 0.28 0.05 0.02 -0.04 1.99 2.31 2qtyA1 GLU 81 HG2 -0.11 -0.01 -0.10 -0.04 2.34 2.08 2qtyA1 GLU 81 HG3 0.04 0.01 -0.08 -0.04 2.34 2.27 2qtyA1 VAL 82 H -0.19 0.11 -0.14 -0.55 8.24 7.47 2qtyA1 VAL 82 HA -0.35 0.10 0.46 -0.75 4.13 3.59 2qtyA1 VAL 82 HB -0.11 -0.02 0.08 -0.04 2.12 2.03 2qtyA1 VAL 82 HG13 -0.11 0.04 -0.09 -0.04 0.97 0.77 2qtyA1 VAL 82 HG23 -0.09 0.00 0.04 -0.04 0.95 0.86 2qtyA1 ASP 83 H -0.20 0.07 -0.21 -0.55 8.40 7.51 2qtyA1 ASP 83 HA -0.04 0.11 0.34 -0.75 4.63 4.28 2qtyA1 ASP 83 HB2 -0.08 0.00 0.07 -0.04 2.71 2.65 2qtyA1 ASP 83 HB3 -0.16 0.06 0.11 -0.04 2.70 2.67 2qtyA1 MET 84 H -0.32 0.52 -0.13 -0.55 8.47 7.99 2qtyA1 MET 84 HA -0.33 0.08 0.31 -0.75 4.52 3.83 2qtyA1 MET 84 HB2 -0.34 0.01 0.08 -0.04 2.15 1.86 2qtyA1 MET 84 HB3 -0.35 0.02 0.06 -0.04 2.03 1.72 2qtyA1 MET 84 HG2 -1.15 -0.02 -0.15 -0.04 2.63 1.27 2qtyA1 MET 84 HG3 -0.37 0.04 0.02 -0.04 2.56 2.21 2qtyA1 MET 84 HE3 0.14 0.01 -0.00 -0.04 2.10 2.21 2qtyA1 ALA 85 H -0.33 0.58 -0.12 -0.55 8.40 7.98 2qtyA1 ALA 85 HA -0.13 -0.02 0.40 -0.75 4.34 3.84 2qtyA1 ALA 85 HB3 -0.23 0.02 0.13 -0.04 1.41 1.29 2qtyA1 HIS 86 H -0.23 0.54 -0.21 -0.55 8.41 7.97 2qtyA1 HIS 86 HA -0.02 0.05 0.47 -0.75 4.63 4.37 2qtyA1 HIS 86 HB2 -0.07 0.11 0.15 -0.04 3.26 3.41 2qtyA1 HIS 86 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.10 2qtyA1 HIS 86 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 2qtyA1 HIS 86 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.63 2qtyA1 ARG 87 H -0.08 0.54 -0.18 -0.55 8.46 8.18 2qtyA1 ARG 87 HA 0.01 0.01 0.44 -0.75 4.34 4.04 2qtyA1 ARG 87 HB2 -0.16 0.11 0.17 -0.04 1.90 1.98 2qtyA1 ARG 87 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.69 2qtyA1 ARG 87 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.57 2qtyA1 ARG 87 HG3 -0.04 0.11 0.04 -0.04 1.67 1.73 2qtyA1 ARG 87 HD2 -0.08 -0.04 -0.09 -0.04 3.22 2.98 2qtyA1 ARG 87 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2qtyA1 PHE 88 H -0.12 0.60 -0.15 -0.55 8.34 8.12 2qtyA1 PHE 88 HA -0.04 -0.03 0.37 -0.75 4.62 4.17 2qtyA1 PHE 88 HB2 0.08 0.23 0.16 -0.04 3.15 3.58 2qtyA1 PHE 88 HB3 0.12 -0.10 -0.05 -0.04 3.06 2.99 2qtyA1 PHE 88 HD2 0.12 -0.02 -0.07 -0.04 7.28 7.26 2qtyA1 PHE 88 HE2 0.12 0.04 -0.07 -0.04 7.38 7.43 2qtyA1 PHE 88 HZ 0.13 -0.01 -0.07 -0.04 7.32 7.33 2qtyA1 ALA 89 H 0.10 0.57 -0.10 -0.55 8.40 8.42 2qtyA1 ALA 89 HA -0.30 -0.07 0.37 -0.75 4.34 3.59 2qtyA1 ALA 89 HB3 0.10 0.05 0.04 -0.04 1.41 1.56 2qtyA1 GLN 90 H 0.01 0.61 -0.19 -0.55 8.47 8.35 2qtyA1 GLN 90 HA -0.01 0.02 0.36 -0.75 4.36 3.98 2qtyA1 GLN 90 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 2qtyA1 GLN 90 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 2qtyA1 GLN 90 HG2 0.00 0.20 0.08 -0.04 2.40 2.64 2qtyA1 GLN 90 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.25 2qtyA1 GLN 90 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2qtyA1 GLN 90 HE22 -0.05 0.04 -0.03 -0.04 7.69 7.61 2qtyA1 GLU 91 H -0.00 0.58 -0.23 -0.55 8.60 8.40 2qtyA1 GLU 91 HA 0.03 0.00 0.40 -0.75 4.29 3.97 2qtyA1 GLU 91 HB2 0.08 -0.00 0.09 -0.04 2.09 2.22 2qtyA1 GLU 91 HB3 0.07 0.11 0.17 -0.04 1.99 2.30 2qtyA1 GLU 91 HG2 0.16 0.02 -0.12 -0.04 2.34 2.36 2qtyA1 GLU 91 HG3 0.20 -0.02 -0.29 -0.04 2.34 2.18 2qtyA1 TYR 92 H -0.18 0.53 -0.17 -0.55 8.29 7.92 2qtyA1 TYR 92 HA -0.21 0.03 0.30 -0.75 4.56 3.94 2qtyA1 TYR 92 HB2 -1.17 -0.10 0.04 -0.04 3.06 1.79 2qtyA1 TYR 92 HB3 -0.72 0.17 0.13 -0.04 2.98 2.52 2qtyA1 TYR 92 HD2 -0.56 0.02 -0.09 -0.04 7.15 6.48 2qtyA1 TYR 92 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2qtyA1 LYS 93 H -0.01 0.65 -0.10 -0.55 8.42 8.41 2qtyA1 LYS 93 HA -0.17 -0.04 0.38 -0.75 4.32 3.74 2qtyA1 LYS 93 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 2qtyA1 LYS 93 HB3 -0.02 0.08 0.14 -0.04 1.79 1.94 2qtyA1 LYS 93 HG2 -0.03 0.01 -0.14 -0.04 1.46 1.26 2qtyA1 LYS 93 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2qtyA1 LYS 93 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2qtyA1 LYS 93 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2qtyA1 LYS 93 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2qtyA1 LYS 93 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2qtyA1 LYS 94 H -0.06 0.62 -0.22 -0.55 8.42 8.21 2qtyA1 LYS 94 HA -0.04 -0.03 0.40 -0.75 4.32 3.89 2qtyA1 LYS 94 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 2qtyA1 LYS 94 HB3 -0.00 0.11 0.11 -0.04 1.79 1.97 2qtyA1 LYS 94 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.26 2qtyA1 LYS 94 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2qtyA1 LYS 94 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 2qtyA1 LYS 94 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 2qtyA1 LYS 94 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2qtyA1 LYS 94 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2qtyA1 ASP 95 H -0.08 0.47 -0.37 -0.55 8.40 7.88 2qtyA1 ASP 95 HA -0.05 0.09 0.73 -0.75 4.63 4.64 2qtyA1 ASP 95 HB2 0.02 0.03 -0.24 -0.04 2.71 2.47 2qtyA1 ASP 95 HB3 0.07 0.02 0.11 -0.04 2.70 2.87 2qtyA1 PRO 96 HA -0.29 0.04 0.54 -0.51 4.44 4.21 2qtyA1 PRO 96 HB2 -0.26 -0.09 0.01 -0.04 2.28 1.90 2qtyA1 PRO 96 HB3 -1.18 0.11 0.06 -0.04 2.02 0.96 2qtyA1 PRO 96 HG2 -0.13 -0.06 0.02 -0.04 2.03 1.82 2qtyA1 PRO 96 HG3 -0.25 0.09 0.04 -0.04 2.03 1.88 2qtyA1 PRO 96 HD2 -0.10 0.03 0.11 -0.04 3.68 3.67 2qtyA1 PRO 96 HD3 -0.19 0.41 -0.23 -0.04 3.65 3.59 2qtyA1 ASP 97 H 0.00 0.20 -0.27 -0.55 8.40 7.78 2qtyA1 ASP 97 HA 0.07 0.11 0.40 -0.75 4.63 4.46 2qtyA1 ASP 97 HB2 -0.02 0.04 0.05 -0.04 2.71 2.74 2qtyA1 ASP 97 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 2qtyA1 ARG 98 H 0.20 0.24 -0.64 -0.55 8.46 7.71 2qtyA1 ARG 98 HA -0.02 0.21 0.22 -0.75 4.34 4.00 2qtyA1 ARG 98 HB2 -0.09 0.02 -0.10 -0.04 1.90 1.69 2qtyA1 ARG 98 HB3 -0.10 -0.22 -0.21 -0.04 1.80 1.23 2qtyA1 ARG 98 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.53 2qtyA1 ARG 98 HG3 0.13 0.05 -0.10 -0.04 1.67 1.70 2qtyA1 ARG 98 HD2 0.03 -0.07 -0.26 -0.04 3.22 2.88 2qtyA1 ARG 98 HD3 -0.09 0.10 -0.06 -0.04 3.22 3.13 2qtyA1 GLY 99 H 0.11 0.15 -0.41 -0.55 8.43 7.74 2qtyA1 GLY 99 HA2 0.06 0.10 0.25 -0.51 4.01 3.91 2qtyA1 GLY 99 HA3 0.00 0.11 0.65 -0.51 4.01 4.27 2qtyA1 TYR 100 H 0.32 0.13 0.03 -0.55 8.29 8.22 2qtyA1 TYR 100 HA 0.11 -0.04 0.43 -0.75 4.56 4.31 2qtyA1 TYR 100 HB2 0.23 0.10 0.06 -0.04 3.06 3.41 2qtyA1 TYR 100 HB3 0.14 -0.01 0.01 -0.04 2.98 3.08 2qtyA1 TYR 100 HD2 0.28 0.03 0.01 -0.04 7.15 7.43 2qtyA1 TYR 100 HE2 0.19 0.15 -0.02 -0.04 6.85 7.14 2qtyA1 GLY 101 H 0.15 0.02 0.15 -0.55 8.43 8.21 2qtyA1 GLY 101 HA2 0.06 0.21 0.58 -0.51 4.01 4.35 2qtyA1 GLY 101 HA3 0.05 -0.09 0.35 -0.51 4.01 3.81 2qtyA1 ALA 102 H 0.01 0.17 0.18 -0.55 8.40 8.21 2qtyA1 ALA 102 HA -0.01 0.19 0.28 -0.75 4.34 4.04 2qtyA1 ALA 102 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 2qtyA1 GLY 103 H -0.04 -0.01 -0.13 -0.55 8.43 7.70 2qtyA1 GLY 103 HA2 -0.13 0.14 0.37 -0.51 4.01 3.87 2qtyA1 GLY 103 HA3 -0.08 -0.02 0.32 -0.51 4.01 3.73 2qtyA1 VAL 104 H -0.12 0.03 -0.20 -0.55 8.24 7.40 2qtyA1 VAL 104 HA -0.36 0.09 0.27 -0.75 4.13 3.38 2qtyA1 VAL 104 HB -0.10 -0.12 0.07 -0.04 2.12 1.92 2qtyA1 VAL 104 HG13 -0.14 0.07 -0.07 -0.04 0.97 0.79 2qtyA1 VAL 104 HG23 -0.47 0.03 0.00 -0.04 0.95 0.47 2qtyA1 ILE 105 H -0.24 0.31 -0.39 -0.55 8.25 7.37 2qtyA1 ILE 105 HA -0.64 0.04 0.32 -0.75 4.18 3.15 2qtyA1 ILE 105 HB -0.12 0.10 0.06 -0.04 1.89 1.89 2qtyA1 ILE 105 HG12 -0.31 0.01 -0.01 -0.04 1.49 1.14 2qtyA1 ILE 105 HG13 -0.13 -0.05 -0.04 -0.04 1.21 0.95 2qtyA1 ILE 105 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 2qtyA1 ILE 105 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 2qtyA1 THR 106 H -0.21 0.36 -0.24 -0.55 8.28 7.65 2qtyA1 THR 106 HA -0.10 0.06 0.47 -0.75 4.39 4.06 2qtyA1 THR 106 HB -0.14 0.11 0.13 -0.04 4.32 4.38 2qtyA1 THR 106 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 2qtyA1 VAL 107 H -0.26 0.22 -0.15 -0.55 8.24 7.50 2qtyA1 VAL 107 HA -0.06 0.02 0.49 -0.75 4.13 3.82 2qtyA1 VAL 107 HB -0.36 0.10 0.17 -0.04 2.12 1.99 2qtyA1 VAL 107 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2qtyA1 VAL 107 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.74 2qtyA1 PHE 108 H -0.46 0.45 -0.10 -0.55 8.34 7.68 2qtyA1 PHE 108 HA -0.04 0.03 0.35 -0.75 4.62 4.21 2qtyA1 PHE 108 HB2 -0.53 0.10 0.09 -0.04 3.15 2.78 2qtyA1 PHE 108 HB3 -0.15 0.02 0.03 -0.04 3.06 2.93 2qtyA1 PHE 108 HD2 -0.76 0.01 -0.10 -0.04 7.28 6.40 2qtyA1 PHE 108 HE2 -0.41 -0.04 -0.11 -0.04 7.38 6.78 2qtyA1 PHE 108 HZ -0.01 -0.07 -0.09 -0.04 7.32 7.12 2qtyA1 LYS 109 H -0.03 0.48 -0.19 -0.55 8.42 8.12 2qtyA1 LYS 109 HA 0.07 0.06 0.39 -0.75 4.32 4.08 2qtyA1 LYS 109 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 2qtyA1 LYS 109 HB3 0.03 -0.03 0.04 -0.04 1.79 1.78 2qtyA1 LYS 109 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 2qtyA1 LYS 109 HG3 -0.05 0.17 0.02 -0.04 1.46 1.57 2qtyA1 LYS 109 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2qtyA1 LYS 109 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 2qtyA1 LYS 109 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.96 2qtyA1 LYS 109 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 2qtyA1 LYS 110 H 0.01 0.41 -0.21 -0.55 8.42 8.07 2qtyA1 LYS 110 HA 0.02 0.02 0.55 -0.75 4.32 4.17 2qtyA1 LYS 110 HB2 0.01 0.12 0.21 -0.04 1.87 2.17 2qtyA1 LYS 110 HB3 0.02 -0.07 -0.00 -0.04 1.79 1.70 2qtyA1 LYS 110 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2qtyA1 LYS 110 HG3 -0.01 0.07 0.06 -0.04 1.46 1.54 2qtyA1 LYS 110 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2qtyA1 LYS 110 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 2qtyA1 LYS 110 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2qtyA1 LYS 110 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2qtyA1 LEU 111 H 0.08 0.51 -0.10 -0.55 8.37 8.31 2qtyA1 LEU 111 HA 0.09 0.01 0.54 -0.75 4.35 4.23 2qtyA1 LEU 111 HB2 0.16 0.07 0.13 -0.04 1.64 1.97 2qtyA1 LEU 111 HB3 0.16 -0.04 -0.03 -0.04 1.64 1.70 2qtyA1 LEU 111 HG 0.09 0.09 0.05 -0.04 1.64 1.83 2qtyA1 LEU 111 HD13 0.22 0.01 -0.04 -0.04 0.93 1.08 2qtyA1 LEU 111 HD23 0.02 0.03 0.04 -0.04 0.89 0.94 2qtyA1 LEU 112 H 0.08 0.35 -0.31 -0.55 8.37 7.94 2qtyA1 LEU 112 HA 0.04 0.08 0.61 -0.75 4.35 4.32 2qtyA1 LEU 112 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 2qtyA1 LEU 112 HB3 0.04 -0.07 0.08 -0.04 1.64 1.64 2qtyA1 LEU 112 HG 0.09 0.06 -0.02 -0.04 1.64 1.73 2qtyA1 LEU 112 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 2qtyA1 LEU 112 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2qtyA1 ASN 113 H 0.04 0.19 -0.41 -0.55 8.53 7.81 2qtyA1 ASN 113 HA 0.02 0.06 0.62 -0.75 4.76 4.71 2qtyA1 ASN 113 HB2 0.03 0.04 0.20 -0.04 2.88 3.11 2qtyA1 ASN 113 HB3 0.03 0.03 0.11 -0.04 2.79 2.92 2qtyA1 ASN 113 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 2qtyA1 ASN 113 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2qtyA1 PRO 114 HA -0.00 0.14 0.35 -0.51 4.44 4.42 2qtyA1 PRO 114 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 2qtyA1 PRO 114 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 2qtyA1 PRO 114 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 2qtyA1 PRO 114 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2qtyA1 PRO 114 HD2 0.01 0.00 0.26 -0.04 3.68 3.91 2qtyA1 PRO 114 HD3 0.01 0.25 0.27 -0.04 3.65 4.13 2qtyA1 LYS 115 H 0.02 0.04 -0.37 -0.55 8.42 7.55 2qtyA1 LYS 115 HA 0.02 0.18 0.65 -0.75 4.32 4.41 2qtyA1 LYS 115 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 2qtyA1 LYS 115 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2qtyA1 LYS 115 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2qtyA1 LYS 115 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.29 2qtyA1 LYS 115 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2qtyA1 LYS 115 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2qtyA1 LYS 115 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2qtyA1 LYS 115 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2qtyA1 CYS 116 H 0.04 0.60 -0.38 -0.55 8.50 8.21 2qtyA1 CYS 116 HA 0.04 -0.08 0.29 -0.75 4.58 4.08 2qtyA1 CYS 116 HB2 0.05 0.15 0.12 -0.04 2.97 3.24 2qtyA1 CYS 116 HB3 0.08 0.17 0.13 -0.04 2.97 3.31 2qtyA1 ARG 117 H 0.04 0.03 0.23 -0.55 8.46 8.21 2qtyA1 ARG 117 HA 0.04 0.28 0.95 -0.75 4.34 4.86 2qtyA1 ARG 117 HB2 0.03 -0.06 0.04 -0.04 1.90 1.87 2qtyA1 ARG 117 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 2qtyA1 ARG 117 HG2 0.03 0.11 -0.47 -0.04 1.67 1.31 2qtyA1 ARG 117 HG3 0.03 -0.01 0.03 -0.04 1.67 1.67 2qtyA1 ARG 117 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 2qtyA1 ARG 117 HD3 0.02 0.06 -0.09 -0.04 3.22 3.17 2qtyA1 ASP 118 H 0.04 0.10 0.09 -0.55 8.40 8.09 2qtyA1 ASP 118 HA 0.05 0.18 0.91 -0.75 4.63 5.03 2qtyA1 ASP 118 HB2 0.06 0.10 0.04 -0.04 2.71 2.86 2qtyA1 ASP 118 HB3 0.06 0.01 0.21 -0.04 2.70 2.94 2qtyA1 VAL 119 H -0.04 0.24 0.03 -0.55 8.24 7.91 2qtyA1 VAL 119 HA -0.05 0.16 0.17 -0.75 4.13 3.66 2qtyA1 VAL 119 HB -0.22 0.05 0.10 -0.04 2.12 2.01 2qtyA1 VAL 119 HG13 -0.25 0.04 -0.03 -0.04 0.97 0.69 2qtyA1 VAL 119 HG23 -0.40 0.00 -0.23 -0.04 0.95 0.28 2qtyA1 TYR 120 H 0.10 0.00 -0.42 -0.55 8.29 7.42 2qtyA1 TYR 120 HA 0.06 0.26 0.81 -0.75 4.56 4.94 2qtyA1 TYR 120 HB2 0.03 -0.02 -0.06 -0.04 3.06 2.97 2qtyA1 TYR 120 HB3 0.04 0.01 -0.01 -0.04 2.98 2.98 2qtyA1 TYR 120 HD2 0.05 0.05 -0.16 -0.04 7.15 7.05 2qtyA1 TYR 120 HE2 0.09 0.09 -0.07 -0.04 6.85 6.92 2qtyA1 GLU 121 H 0.10 0.49 -0.14 -0.55 8.60 8.51 2qtyA1 GLU 121 HA 0.09 0.01 0.32 -0.75 4.29 3.97 2qtyA1 GLU 121 HB2 0.07 -0.07 0.12 -0.04 2.09 2.17 2qtyA1 GLU 121 HB3 0.05 0.17 0.16 -0.04 1.99 2.33 2qtyA1 GLU 121 HG2 0.05 -0.04 0.01 -0.04 2.34 2.31 2qtyA1 GLU 121 HG3 0.04 0.01 0.00 -0.04 2.34 2.35 2qtyA1 PRO 122 HA 0.02 0.06 0.41 -0.51 4.44 4.42 2qtyA1 PRO 122 HB2 0.02 0.07 0.03 -0.04 2.28 2.36 2qtyA1 PRO 122 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2qtyA1 PRO 122 HG2 0.04 0.13 -0.07 -0.04 2.03 2.09 2qtyA1 PRO 122 HG3 0.03 0.04 -0.06 -0.04 2.03 2.00 2qtyA1 PRO 122 HD2 0.04 0.17 -0.26 -0.04 3.68 3.59 2qtyA1 PRO 122 HD3 0.04 0.16 0.09 -0.04 3.65 3.91 2qtyA1 ALA 123 H 0.06 0.30 -0.35 -0.55 8.40 7.86 2qtyA1 ALA 123 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2qtyA1 ALA 123 HB3 0.10 0.07 -0.28 -0.04 1.41 1.25 2qtyA1 ARG 124 H 0.10 0.47 -0.17 -0.55 8.46 8.30 2qtyA1 ARG 124 HA 0.09 0.00 0.33 -0.75 4.34 4.00 2qtyA1 ARG 124 HB2 0.07 0.00 0.11 -0.04 1.90 2.04 2qtyA1 ARG 124 HB3 0.06 0.00 -0.06 -0.04 1.80 1.76 2qtyA1 ARG 124 HG2 0.09 0.00 -0.00 -0.04 1.67 1.71 2qtyA1 ARG 124 HG3 0.12 0.00 -0.05 -0.04 1.67 1.70 2qtyA1 ARG 124 HD2 0.05 0.00 -0.05 -0.04 3.22 3.18 2qtyA1 ARG 124 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 2qtyA1 ALA 125 H 0.05 0.47 -0.37 -0.55 8.40 8.01 2qtyA1 ALA 125 HA 0.04 0.06 0.44 -0.75 4.34 4.14 2qtyA1 ALA 125 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2qtyA1 GLN 126 H 0.06 0.33 -0.43 -0.55 8.47 7.89 2qtyA1 GLN 126 HA -0.00 0.04 0.36 -0.75 4.36 4.01 2qtyA1 GLN 126 HB2 0.15 -0.02 0.12 -0.04 2.15 2.36 2qtyA1 GLN 126 HB3 0.26 -0.10 0.04 -0.04 2.02 2.17 2qtyA1 GLN 126 HG2 -0.01 0.26 0.10 -0.04 2.40 2.71 2qtyA1 GLN 126 HG3 -0.03 0.02 0.11 -0.04 2.39 2.45 2qtyA1 GLN 126 HE21 -0.14 0.26 0.07 -0.04 6.97 7.12 2qtyA1 GLN 126 HE22 -0.12 -0.08 -0.07 -0.04 7.69 7.38 2qtyA1 PHE 127 H -0.18 0.13 0.16 -0.55 8.34 7.90 2qtyA1 PHE 127 HA 0.01 0.06 0.35 -0.75 4.62 4.28 2qtyA1 PHE 127 HB2 0.04 0.05 -0.27 -0.04 3.15 2.92 2qtyA1 PHE 127 HB3 0.06 0.10 0.14 -0.04 3.06 3.32 2qtyA1 PHE 127 HD2 0.01 -0.02 -0.23 -0.04 7.28 7.00 2qtyA1 PHE 127 HE2 -0.09 -0.02 0.02 -0.04 7.38 7.26 2qtyA1 PHE 127 HZ -0.21 -0.07 0.04 -0.04 7.32 7.04 2qtyA1 ASN 128 H 0.02 0.12 -0.03 -0.55 8.53 8.09 2qtyA1 ASN 128 HA 0.03 0.04 0.31 -0.75 4.76 4.39 2qtyA1 ASN 128 HB2 0.08 0.04 -0.36 -0.04 2.88 2.59 2qtyA1 ASN 128 HB3 0.05 0.04 0.25 -0.04 2.79 3.08 2qtyA1 ASN 128 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2qtyA1 ASN 128 HD22 0.03 0.03 -0.00 -0.04 7.74 7.76 2qtyA1 GLY 129 H 0.08 0.25 -0.64 -0.55 8.43 7.57 2qtyA1 GLY 129 HA2 0.06 0.12 0.35 -0.51 4.01 4.03 2qtyA1 GLY 129 HA3 0.05 0.05 0.51 -0.51 4.01 4.11 2qtyA1 LYS 130 H 0.13 0.40 -0.30 -0.55 8.42 8.09 2qtyA1 LYS 130 HA 0.06 0.07 0.68 -0.75 4.32 4.37 2qtyA1 LYS 130 HB2 0.14 0.06 0.11 -0.04 1.87 2.14 2qtyA1 LYS 130 HB3 0.05 -0.12 0.07 -0.04 1.79 1.75 2qtyA1 LYS 130 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.39 2qtyA1 LYS 130 HG3 0.08 0.15 -0.06 -0.04 1.46 1.60 2qtyA1 LYS 130 HD2 0.07 -0.07 0.02 -0.04 1.69 1.68 2qtyA1 LYS 130 HD3 0.04 -0.02 0.02 -0.04 1.68 1.69 2qtyA1 LYS 130 HE2 0.07 -0.03 0.03 -0.04 2.99 3.02 2qtyA1 LYS 130 HE3 0.08 0.05 0.02 -0.04 2.99 3.09 2qtyA1 GLY 131 H 0.16 0.61 -0.10 -0.55 8.43 8.56 2qtyA1 GLY 131 HA2 0.11 0.14 0.29 -0.51 4.01 4.04 2qtyA1 GLY 131 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 2qtyA1 SER 132 H 0.00 0.15 0.22 -0.55 8.46 8.28 2qtyA1 SER 132 HA -0.81 0.16 0.70 -0.75 4.49 3.79 2qtyA1 SER 132 HB2 0.04 0.08 0.14 -0.04 3.95 4.17 2qtyA1 SER 132 HB3 -0.38 0.10 0.22 -0.04 3.93 3.83 2qtyA1 TYR 133 H -0.87 0.19 0.16 -0.55 8.29 7.22 2qtyA1 TYR 133 HA 0.05 0.15 0.80 -0.75 4.56 4.80 2qtyA1 TYR 133 HB2 0.16 -0.03 -0.00 -0.04 3.06 3.15 2qtyA1 TYR 133 HB3 -0.02 0.04 -0.10 -0.04 2.98 2.86 2qtyA1 TYR 133 HD2 -0.22 -0.02 -0.04 -0.04 7.15 6.83 2qtyA1 TYR 133 HE2 -0.16 0.04 0.00 -0.04 6.85 6.69 2qtyA1 GLY 134 H -0.05 0.01 -0.06 -0.55 8.43 7.78 2qtyA1 GLY 134 HA2 -0.08 0.17 0.46 -0.51 4.01 4.05 2qtyA1 GLY 134 HA3 0.05 -0.02 0.33 -0.51 4.01 3.85 2qtyA1 ASN 135 H -0.05 0.46 0.23 -0.55 8.53 8.63 2qtyA1 ASN 135 HA -0.09 0.13 0.67 -0.75 4.76 4.72 2qtyA1 ASN 135 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.89 2qtyA1 ASN 135 HB3 -0.03 0.07 -0.07 -0.04 2.79 2.71 2qtyA1 ASN 135 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 2qtyA1 ASN 135 HD22 -0.02 0.09 -0.09 -0.04 7.74 7.68 2qtyA1 GLY 136 H -0.26 0.06 -0.36 -0.55 8.43 7.32 2qtyA1 GLY 136 HA2 -0.08 0.08 0.37 -0.51 4.01 3.86 2qtyA1 GLY 136 HA3 -0.11 0.04 0.20 -0.51 4.01 3.63 2qtyA1 GLY 137 H -0.80 0.13 -0.25 -0.55 8.43 6.96 2qtyA1 GLY 137 HA2 -0.06 0.19 0.61 -0.51 4.01 4.24 2qtyA1 GLY 137 HA3 -0.11 0.07 0.24 -0.51 4.01 3.70 2qtyA1 ALA 138 H -0.11 0.09 -0.27 -0.55 8.40 7.55 2qtyA1 ALA 138 HA -0.02 0.11 0.59 -0.75 4.34 4.27 2qtyA1 ALA 138 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.27 2qtyA1 MET 139 H -0.05 0.39 -0.11 -0.55 8.47 8.15 2qtyA1 MET 139 HA -0.00 0.08 0.30 -0.75 4.52 4.15 2qtyA1 MET 139 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 2qtyA1 MET 139 HB3 -0.03 0.06 0.05 -0.04 2.03 2.07 2qtyA1 MET 139 HG2 -0.03 0.21 -0.01 -0.04 2.63 2.76 2qtyA1 MET 139 HG3 -0.01 0.07 -0.28 -0.04 2.56 2.30 2qtyA1 MET 139 HE3 0.02 0.05 -0.14 -0.04 2.10 1.99 2qtyA1 ARG 140 H -0.01 0.19 -0.64 -0.55 8.46 7.45 2qtyA1 ARG 140 HA 0.02 0.20 0.82 -0.75 4.34 4.63 2qtyA1 ARG 140 HB2 0.06 0.02 -0.16 -0.04 1.90 1.78 2qtyA1 ARG 140 HB3 0.00 -0.03 -0.16 -0.04 1.80 1.57 2qtyA1 ARG 140 HG2 -0.02 0.16 -0.06 -0.04 1.67 1.70 2qtyA1 ARG 140 HG3 0.05 0.07 -0.29 -0.04 1.67 1.46 2qtyA1 ARG 140 HD2 -0.00 0.01 -0.13 -0.04 3.22 3.05 2qtyA1 ARG 140 HD3 -0.20 -0.07 -0.08 -0.04 3.22 2.83 2qtyA1 VAL 141 H 0.01 0.43 -0.24 -0.55 8.24 7.89 2qtyA1 VAL 141 HA 0.06 0.13 0.21 -0.75 4.13 3.78 2qtyA1 VAL 141 HB 0.01 0.18 0.18 -0.04 2.12 2.45 2qtyA1 VAL 141 HG13 -0.01 0.07 -0.10 -0.04 0.97 0.89 2qtyA1 VAL 141 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 2qtyA1 ALA 142 H 0.01 0.17 -0.31 -0.55 8.40 7.71 2qtyA1 ALA 142 HA -0.02 0.06 0.26 -0.75 4.34 3.89 2qtyA1 ALA 142 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 2qtyA1 GLY 143 H 0.01 0.20 -0.34 -0.55 8.43 7.76 2qtyA1 GLY 143 HA2 -0.04 0.07 0.21 -0.51 4.01 3.73 2qtyA1 GLY 143 HA3 0.01 0.08 0.20 -0.51 4.01 3.79 2qtyA1 ILE 144 H 0.03 0.40 -0.34 -0.55 8.25 7.79 2qtyA1 ILE 144 HA 0.08 0.01 0.29 -0.75 4.18 3.80 2qtyA1 ILE 144 HB 0.03 0.17 0.12 -0.04 1.89 2.17 2qtyA1 ILE 144 HG12 0.09 -0.03 0.01 -0.04 1.49 1.51 2qtyA1 ILE 144 HG13 0.06 0.01 -0.08 -0.04 1.21 1.16 2qtyA1 ILE 144 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.75 2qtyA1 ILE 144 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.85 2qtyA1 SER 145 H -0.01 0.30 -0.16 -0.55 8.46 8.04 2qtyA1 SER 145 HA 0.05 0.09 0.39 -0.75 4.49 4.26 2qtyA1 SER 145 HB2 -0.04 0.10 0.05 -0.04 3.95 4.01 2qtyA1 SER 145 HB3 0.03 -0.00 0.00 -0.04 3.93 3.92 2qtyA1 LEU 146 H -0.13 0.24 -0.35 -0.55 8.37 7.59 2qtyA1 LEU 146 HA -0.51 0.10 0.53 -0.75 4.35 3.71 2qtyA1 LEU 146 HB2 -0.18 0.05 0.06 -0.04 1.64 1.54 2qtyA1 LEU 146 HB3 -0.44 -0.04 -0.04 -0.04 1.64 1.08 2qtyA1 LEU 146 HG -0.25 0.08 -0.16 -0.04 1.64 1.27 2qtyA1 LEU 146 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.61 2qtyA1 LEU 146 HD23 -1.00 0.01 -0.12 -0.04 0.89 -0.26 2qtyA1 ALA 147 H -0.18 0.36 -0.19 -0.55 8.40 7.84 2qtyA1 ALA 147 HA -0.54 0.11 0.45 -0.75 4.34 3.61 2qtyA1 ALA 147 HB3 -1.09 -0.03 -0.00 -0.04 1.41 0.24 2qtyA1 TYR 148 H 0.00 0.47 -0.12 -0.55 8.29 8.09 2qtyA1 TYR 148 HA 0.01 0.13 0.88 -0.75 4.56 4.82 2qtyA1 TYR 148 HB2 0.00 0.10 -0.02 -0.04 3.06 3.10 2qtyA1 TYR 148 HB3 0.06 -0.19 -0.13 -0.04 2.98 2.68 2qtyA1 TYR 148 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2qtyA1 TYR 148 HE2 -0.19 -0.02 -0.04 -0.04 6.85 6.56 2qtyA1 SER 149 H 0.14 0.12 0.12 -0.55 8.46 8.29 2qtyA1 SER 149 HA 0.19 0.29 0.61 -0.75 4.49 4.82 2qtyA1 SER 149 HB2 0.12 -0.00 0.05 -0.04 3.95 4.08 2qtyA1 SER 149 HB3 0.12 0.13 -0.05 -0.04 3.93 4.09 2qtyA1 SER 150 H 0.14 0.01 0.01 -0.55 8.46 8.07 2qtyA1 SER 150 HA 0.08 0.24 0.78 -0.75 4.49 4.83 2qtyA1 SER 150 HB2 0.04 0.07 0.14 -0.04 3.95 4.15 2qtyA1 SER 150 HB3 0.08 0.11 0.12 -0.04 3.93 4.20 2qtyA1 VAL 151 H -0.05 0.24 0.15 -0.55 8.24 8.03 2qtyA1 VAL 151 HA -0.46 0.15 0.39 -0.75 4.13 3.46 2qtyA1 VAL 151 HB -0.23 0.13 0.09 -0.04 2.12 2.07 2qtyA1 VAL 151 HG13 0.00 0.00 0.07 -0.04 0.97 1.00 2qtyA1 VAL 151 HG23 -0.28 0.01 -0.09 -0.04 0.95 0.55 2qtyA1 GLN 152 H -0.06 0.11 -0.16 -0.55 8.47 7.82 2qtyA1 GLN 152 HA -0.10 0.09 0.35 -0.75 4.36 3.94 2qtyA1 GLN 152 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.11 2qtyA1 GLN 152 HB3 -0.08 0.06 -0.03 -0.04 2.02 1.93 2qtyA1 GLN 152 HG2 -0.04 0.03 0.02 -0.04 2.40 2.37 2qtyA1 GLN 152 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 2qtyA1 GLN 152 HE21 -0.01 0.04 0.00 -0.04 6.97 6.96 2qtyA1 GLN 152 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 2qtyA1 ASP 153 H -0.04 0.09 -0.26 -0.55 8.40 7.64 2qtyA1 ASP 153 HA -0.27 0.04 0.45 -0.75 4.63 4.10 2qtyA1 ASP 153 HB2 0.12 0.05 0.06 -0.04 2.71 2.90 2qtyA1 ASP 153 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 2qtyA1 VAL 154 H -0.10 0.58 -0.21 -0.55 8.24 7.95 2qtyA1 VAL 154 HA -0.04 0.05 0.31 -0.75 4.13 3.69 2qtyA1 VAL 154 HB -0.27 0.03 0.07 -0.04 2.12 1.91 2qtyA1 VAL 154 HG13 -0.13 -0.02 -0.31 -0.04 0.97 0.47 2qtyA1 VAL 154 HG23 -0.05 0.06 -0.14 -0.04 0.95 0.78 2qtyA1 GLN 155 H -0.20 0.64 -0.22 -0.55 8.47 8.14 2qtyA1 GLN 155 HA -0.16 -0.01 0.37 -0.75 4.36 3.81 2qtyA1 GLN 155 HB2 -0.17 0.13 0.12 -0.04 2.15 2.19 2qtyA1 GLN 155 HB3 -0.14 -0.07 -0.01 -0.04 2.02 1.76 2qtyA1 GLN 155 HG2 -0.18 -0.07 -0.01 -0.04 2.40 2.10 2qtyA1 GLN 155 HG3 -0.24 0.11 0.03 -0.04 2.39 2.25 2qtyA1 GLN 155 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 2qtyA1 GLN 155 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.53 2qtyA1 LYS 156 H -0.32 0.48 -0.18 -0.55 8.42 7.84 2qtyA1 LYS 156 HA -0.36 0.00 0.33 -0.75 4.32 3.53 2qtyA1 LYS 156 HB2 -0.43 0.03 0.11 -0.04 1.87 1.54 2qtyA1 LYS 156 HB3 -0.82 0.05 0.20 -0.04 1.79 1.18 2qtyA1 LYS 156 HG2 -1.26 -0.03 -0.25 -0.04 1.46 -0.12 2qtyA1 LYS 156 HG3 -0.51 -0.04 0.01 -0.04 1.46 0.89 2qtyA1 LYS 156 HD2 -0.40 -0.00 -0.02 -0.04 1.69 1.22 2qtyA1 LYS 156 HD3 -1.00 0.01 -0.02 -0.04 1.68 0.63 2qtyA1 LYS 156 HE2 -0.39 -0.01 -0.04 -0.04 2.99 2.51 2qtyA1 LYS 156 HE3 -0.25 -0.02 -0.02 -0.04 2.99 2.65 2qtyA1 PHE 157 H -0.45 0.72 -0.07 -0.55 8.34 7.98 2qtyA1 PHE 157 HA -0.61 0.00 0.55 -0.75 4.62 3.81 2qtyA1 PHE 157 HB2 -0.53 0.16 0.05 -0.04 3.15 2.79 2qtyA1 PHE 157 HB3 -0.50 -0.06 0.04 -0.04 3.06 2.49 2qtyA1 PHE 157 HD2 -1.12 0.03 -0.02 -0.04 7.28 6.12 2qtyA1 PHE 157 HE2 -0.18 0.00 -0.01 -0.04 7.38 7.16 2qtyA1 PHE 157 HZ -0.04 0.03 -0.00 -0.04 7.32 7.27 2qtyA1 ALA 158 H -0.13 0.65 -0.09 -0.55 8.40 8.29 2qtyA1 ALA 158 HA -0.03 0.02 0.57 -0.75 4.34 4.14 2qtyA1 ALA 158 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 2qtyA1 ARG 159 H -0.19 0.55 -0.32 -0.55 8.46 7.96 2qtyA1 ARG 159 HA -0.07 -0.01 0.33 -0.75 4.34 3.83 2qtyA1 ARG 159 HB2 -0.19 0.08 0.11 -0.04 1.90 1.86 2qtyA1 ARG 159 HB3 -0.28 0.16 0.18 -0.04 1.80 1.82 2qtyA1 ARG 159 HG2 -0.54 -0.02 -0.20 -0.04 1.67 0.87 2qtyA1 ARG 159 HG3 -0.76 -0.09 -0.02 -0.04 1.67 0.75 2qtyA1 ARG 159 HD2 -0.33 0.04 -0.02 -0.04 3.22 2.87 2qtyA1 ARG 159 HD3 -0.59 -0.04 -0.04 -0.04 3.22 2.51 2qtyA1 LEU 160 H -0.27 0.54 -0.03 -0.55 8.37 8.07 2qtyA1 LEU 160 HA -0.04 0.02 0.28 -0.75 4.35 3.85 2qtyA1 LEU 160 HB2 -0.53 0.03 0.14 -0.04 1.64 1.25 2qtyA1 LEU 160 HB3 -0.06 -0.06 -0.07 -0.04 1.64 1.41 2qtyA1 LEU 160 HG -0.28 0.13 0.08 -0.04 1.64 1.53 2qtyA1 LEU 160 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.69 2qtyA1 LEU 160 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 2qtyA1 SER 161 H -0.18 0.66 -0.15 -0.55 8.46 8.25 2qtyA1 SER 161 HA 0.38 -0.00 0.47 -0.75 4.49 4.59 2qtyA1 SER 161 HB2 0.31 -0.05 -0.01 -0.04 3.95 4.15 2qtyA1 SER 161 HB3 0.20 -0.02 0.09 -0.04 3.93 4.16 2qtyA1 ALA 162 H 0.08 0.56 -0.29 -0.55 8.40 8.20 2qtyA1 ALA 162 HA 0.15 -0.03 0.49 -0.75 4.34 4.19 2qtyA1 ALA 162 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 2qtyA1 GLN 163 H 0.15 0.52 -0.26 -0.55 8.47 8.34 2qtyA1 GLN 163 HA 0.24 0.11 -0.04 -0.75 4.36 3.92 2qtyA1 GLN 163 HB2 0.17 0.13 0.10 -0.04 2.15 2.51 2qtyA1 GLN 163 HB3 0.19 -0.08 0.01 -0.04 2.02 2.10 2qtyA1 GLN 163 HG2 0.07 -0.02 0.01 -0.04 2.40 2.42 2qtyA1 GLN 163 HG3 -0.14 0.11 0.03 -0.04 2.39 2.35 2qtyA1 GLN 163 HE21 -0.41 -0.03 -0.05 -0.04 6.97 6.43 2qtyA1 GLN 163 HE22 -0.41 0.03 -0.04 -0.04 7.69 7.23 2qtyA1 LEU 164 H 0.29 0.36 -0.64 -0.55 8.37 7.83 2qtyA1 LEU 164 HA 0.07 0.05 0.45 -0.75 4.35 4.17 2qtyA1 LEU 164 HB2 0.40 0.18 0.04 -0.04 1.64 2.22 2qtyA1 LEU 164 HB3 0.24 -0.04 0.03 -0.04 1.64 1.83 2qtyA1 LEU 164 HG 0.18 0.14 0.03 -0.04 1.64 1.95 2qtyA1 LEU 164 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.91 2qtyA1 LEU 164 HD23 -0.45 -0.03 -0.07 -0.04 0.89 0.30 2qtyA1 THR 165 H 0.24 0.41 -0.26 -0.55 8.28 8.12 2qtyA1 THR 165 HA 0.04 0.20 0.91 -0.75 4.39 4.79 2qtyA1 THR 165 HB -0.02 -0.16 0.02 -0.04 4.32 4.12 2qtyA1 THR 165 HG23 0.10 0.01 -0.20 -0.04 1.22 1.10 2qtyA1 HIS 166 H 0.28 0.70 0.07 -0.55 8.41 8.91 2qtyA1 HIS 166 HA 0.07 -0.04 0.95 -0.75 4.63 4.86 2qtyA1 HIS 166 HB2 0.10 0.09 0.07 -0.04 3.26 3.48 2qtyA1 HIS 166 HB3 0.07 0.04 0.05 -0.04 3.20 3.32 2qtyA1 HIS 166 HD2 -0.03 -0.06 -0.21 -0.04 6.97 6.62 2qtyA1 HIS 166 HE1 -0.03 0.05 -0.14 -0.04 7.75 7.59 2qtyA1 ALA 167 H 0.10 0.06 0.09 -0.55 8.40 8.10 2qtyA1 ALA 167 HA 0.26 0.13 0.50 -0.75 4.34 4.48 2qtyA1 ALA 167 HB3 0.12 0.03 -0.20 -0.04 1.41 1.33 2qtyA1 SER 168 H 0.08 0.03 -0.11 -0.55 8.46 7.91 2qtyA1 SER 168 HA 0.01 0.30 0.66 -0.75 4.49 4.71 2qtyA1 SER 168 HB2 0.02 0.34 -0.26 -0.04 3.95 4.01 2qtyA1 SER 168 HB3 0.06 -0.05 -0.35 -0.04 3.93 3.55 2qtyA1 SER 169 H -0.19 0.30 0.16 -0.55 8.46 8.18 2qtyA1 SER 169 HA -2.19 0.08 0.43 -0.75 4.49 2.05 2qtyA1 SER 169 HB2 -0.35 -0.02 0.02 -0.04 3.95 3.57 2qtyA1 SER 169 HB3 -0.26 0.08 0.02 -0.04 3.93 3.73 2qtyA1 LEU 170 H -0.10 0.17 -0.27 -0.55 8.37 7.62 2qtyA1 LEU 170 HA 0.17 0.06 0.43 -0.75 4.35 4.25 2qtyA1 LEU 170 HB2 0.10 0.01 -0.04 -0.04 1.64 1.67 2qtyA1 LEU 170 HB3 0.28 -0.02 -0.01 -0.04 1.64 1.85 2qtyA1 LEU 170 HG -0.10 -0.04 -0.08 -0.04 1.64 1.38 2qtyA1 LEU 170 HD13 -0.26 0.04 -0.11 -0.04 0.93 0.56 2qtyA1 LEU 170 HD23 -0.27 -0.00 -0.02 -0.04 0.89 0.55 2qtyA1 GLY 171 H 0.03 0.27 -0.42 -0.55 8.43 7.76 2qtyA1 GLY 171 HA2 0.15 0.12 0.71 -0.51 4.01 4.47 2qtyA1 GLY 171 HA3 0.15 0.15 0.34 -0.51 4.01 4.14 2qtyA1 TYR 172 H -0.11 0.61 0.04 -0.55 8.29 8.27 2qtyA1 TYR 172 HA 0.02 0.00 0.31 -0.75 4.56 4.14 2qtyA1 TYR 172 HB2 0.00 -0.01 0.10 -0.04 3.06 3.12 2qtyA1 TYR 172 HB3 0.06 0.22 0.03 -0.04 2.98 3.25 2qtyA1 TYR 172 HD2 0.01 0.05 -0.26 -0.04 7.15 6.91 2qtyA1 TYR 172 HE2 -0.00 0.10 -0.08 -0.04 6.85 6.82 2qtyA1 ASN 173 H -0.21 0.76 -0.10 -0.55 8.53 8.43 2qtyA1 ASN 173 HA -0.01 0.05 0.47 -0.75 4.76 4.51 2qtyA1 ASN 173 HB2 -0.02 0.17 0.07 -0.04 2.88 3.06 2qtyA1 ASN 173 HB3 -0.21 -0.07 -0.02 -0.04 2.79 2.45 2qtyA1 ASN 173 HD21 0.02 0.04 -0.07 -0.04 7.03 6.97 2qtyA1 ASN 173 HD22 0.02 -0.05 -0.09 -0.04 7.74 7.58 2qtyA1 GLY 174 H -0.05 0.30 -0.55 -0.55 8.43 7.59 2qtyA1 GLY 174 HA2 -0.59 0.05 0.42 -0.51 4.01 3.38 2qtyA1 GLY 174 HA3 0.01 0.05 0.22 -0.51 4.01 3.79 2qtyA1 ALA 175 H -0.02 0.43 -0.15 -0.55 8.40 8.11 2qtyA1 ALA 175 HA -0.03 -0.03 0.52 -0.75 4.34 4.05 2qtyA1 ALA 175 HB3 0.02 0.03 -0.11 -0.04 1.41 1.30 2qtyA1 ILE 176 H -0.05 0.50 -0.25 -0.55 8.25 7.91 2qtyA1 ILE 176 HA -0.08 0.04 0.33 -0.75 4.18 3.72 2qtyA1 ILE 176 HB -0.08 0.07 0.12 -0.04 1.89 1.95 2qtyA1 ILE 176 HG12 -0.08 0.06 0.04 -0.04 1.49 1.47 2qtyA1 ILE 176 HG13 -0.00 0.13 -0.06 -0.04 1.21 1.23 2qtyA1 ILE 176 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 2qtyA1 ILE 176 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 2qtyA1 LEU 177 H -0.17 0.45 -0.30 -0.55 8.37 7.80 2qtyA1 LEU 177 HA -0.10 0.01 0.23 -0.75 4.35 3.74 2qtyA1 LEU 177 HB2 -0.27 0.03 0.09 -0.04 1.64 1.44 2qtyA1 LEU 177 HB3 -0.18 0.09 0.15 -0.04 1.64 1.66 2qtyA1 LEU 177 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 2qtyA1 LEU 177 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2qtyA1 LEU 177 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 2qtyA1 GLN 178 H -0.06 0.55 -0.14 -0.55 8.47 8.27 2qtyA1 GLN 178 HA 0.00 0.03 0.46 -0.75 4.36 4.10 2qtyA1 GLN 178 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 2qtyA1 GLN 178 HB3 -0.02 0.09 0.16 -0.04 2.02 2.20 2qtyA1 GLN 178 HG2 -0.00 0.14 -0.02 -0.04 2.40 2.48 2qtyA1 GLN 178 HG3 -0.01 -0.04 -0.27 -0.04 2.39 2.03 2qtyA1 GLN 178 HE21 0.00 0.27 0.07 -0.04 6.97 7.27 2qtyA1 GLN 178 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2qtyA1 ALA 179 H -0.05 0.61 -0.19 -0.55 8.40 8.23 2qtyA1 ALA 179 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 2qtyA1 ALA 179 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2qtyA1 LEU 180 H -0.09 0.59 -0.24 -0.55 8.37 8.09 2qtyA1 LEU 180 HA -0.11 0.03 0.38 -0.75 4.35 3.90 2qtyA1 LEU 180 HB2 -0.13 0.10 0.09 -0.04 1.64 1.66 2qtyA1 LEU 180 HB3 -0.20 -0.05 -0.04 -0.04 1.64 1.31 2qtyA1 LEU 180 HG -0.21 0.11 -0.03 -0.04 1.64 1.47 2qtyA1 LEU 180 HD13 -0.25 -0.03 -0.11 -0.04 0.93 0.50 2qtyA1 LEU 180 HD23 -0.49 -0.01 -0.03 -0.04 0.89 0.32 2qtyA1 ALA 181 H -0.04 0.53 -0.14 -0.55 8.40 8.20 2qtyA1 ALA 181 HA -0.14 0.01 0.49 -0.75 4.34 3.95 2qtyA1 ALA 181 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 2qtyA1 VAL 182 H -0.01 0.57 -0.12 -0.55 8.24 8.14 2qtyA1 VAL 182 HA -0.04 0.04 0.43 -0.75 4.13 3.81 2qtyA1 VAL 182 HB -0.02 0.07 0.14 -0.04 2.12 2.28 2qtyA1 VAL 182 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 2qtyA1 VAL 182 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.76 2qtyA1 HIS 183 H 0.07 0.63 -0.13 -0.55 8.41 8.43 2qtyA1 HIS 183 HA -0.03 0.09 0.36 -0.75 4.63 4.30 2qtyA1 HIS 183 HB2 -0.05 0.01 0.09 -0.04 3.26 3.28 2qtyA1 HIS 183 HB3 -0.09 0.01 0.20 -0.04 3.20 3.29 2qtyA1 HIS 183 HD2 -0.08 0.00 -0.16 -0.04 6.97 6.69 2qtyA1 HIS 183 HE1 0.02 0.29 -0.01 -0.04 7.75 8.00 2qtyA1 LEU 184 H -0.00 0.53 -0.20 -0.55 8.37 8.15 2qtyA1 LEU 184 HA -0.12 0.04 0.52 -0.75 4.35 4.03 2qtyA1 LEU 184 HB2 -0.42 0.10 0.15 -0.04 1.64 1.43 2qtyA1 LEU 184 HB3 -0.15 -0.13 0.05 -0.04 1.64 1.37 2qtyA1 LEU 184 HG -0.08 0.21 0.07 -0.04 1.64 1.79 2qtyA1 LEU 184 HD13 -0.54 -0.05 0.01 -0.04 0.93 0.31 2qtyA1 LEU 184 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2qtyA1 ALA 185 H 0.11 0.53 -0.18 -0.55 8.40 8.30 2qtyA1 ALA 185 HA 0.29 -0.07 0.47 -0.75 4.34 4.27 2qtyA1 ALA 185 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 2qtyA1 LEU 186 H -0.01 0.57 -0.13 -0.55 8.37 8.26 2qtyA1 LEU 186 HA 0.04 0.12 0.40 -0.75 4.35 4.15 2qtyA1 LEU 186 HB2 -0.07 0.12 0.06 -0.04 1.64 1.71 2qtyA1 LEU 186 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.56 2qtyA1 LEU 186 HG -0.06 0.02 -0.06 -0.04 1.64 1.49 2qtyA1 LEU 186 HD13 -0.15 -0.04 -0.22 -0.04 0.93 0.49 2qtyA1 LEU 186 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2qtyA1 GLN 187 H -0.06 0.27 -0.41 -0.55 8.47 7.72 2qtyA1 GLN 187 HA -0.01 0.04 0.56 -0.75 4.36 4.20 2qtyA1 GLN 187 HB2 -0.02 0.05 0.05 -0.04 2.15 2.19 2qtyA1 GLN 187 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.92 2qtyA1 GLN 187 HG2 -0.19 -0.02 0.02 -0.04 2.40 2.17 2qtyA1 GLN 187 HG3 -0.43 0.37 0.11 -0.04 2.39 2.40 2qtyA1 GLN 187 HE21 0.10 -0.11 -0.00 -0.04 6.97 6.92 2qtyA1 GLN 187 HE22 -0.05 0.08 0.01 -0.04 7.69 7.69 2qtyA1 GLY 188 H 0.11 0.23 -0.36 -0.55 8.43 7.86 2qtyA1 GLY 188 HA2 0.16 0.04 0.31 -0.51 4.01 4.02 2qtyA1 GLY 188 HA3 0.04 0.08 0.46 -0.51 4.01 4.09 2qtyA1 VAL 189 H 0.28 0.10 0.06 -0.55 8.24 8.13 2qtyA1 VAL 189 HA 0.11 0.08 -0.23 -0.75 4.13 3.34 2qtyA1 VAL 189 HB 0.30 -0.02 0.13 -0.04 2.12 2.49 2qtyA1 VAL 189 HG13 0.14 -0.28 -0.11 -0.04 0.97 0.68 2qtyA1 VAL 189 HG23 0.05 0.09 0.08 -0.04 0.95 1.13 2qtyA1 SER 190 H 0.24 0.00 0.05 -0.55 8.46 8.21 2qtyA1 SER 190 HA 0.21 0.13 0.25 -0.75 4.49 4.32 2qtyA1 SER 190 HB2 0.35 0.10 -0.47 -0.04 3.95 3.89 2qtyA1 SER 190 HB3 0.13 0.06 -0.14 -0.04 3.93 3.94 2qtyA1 SER 191 H 0.17 0.05 0.27 -0.55 8.46 8.39 2qtyA1 SER 191 HA 0.01 0.27 0.04 -0.75 4.49 4.05 2qtyA1 SER 191 HB2 -0.10 -0.02 0.12 -0.04 3.95 3.90 2qtyA1 SER 191 HB3 0.00 0.19 0.21 -0.04 3.93 4.29 2qtyA1 SER 192 H -0.07 0.28 0.03 -0.55 8.46 8.15 2qtyA1 SER 192 HA -0.12 0.11 0.44 -0.75 4.49 4.17 2qtyA1 SER 192 HB2 -0.19 0.14 0.09 -0.04 3.95 3.95 2qtyA1 SER 192 HB3 -0.10 -0.03 0.11 -0.04 3.93 3.88 2qtyA1 GLU 193 H -0.07 0.12 -0.08 -0.55 8.60 8.02 2qtyA1 GLU 193 HA 0.01 0.13 0.34 -0.75 4.29 4.02 2qtyA1 GLU 193 HB2 -0.09 0.08 0.08 -0.04 2.09 2.12 2qtyA1 GLU 193 HB3 -0.26 -0.05 0.06 -0.04 1.99 1.71 2qtyA1 GLU 193 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.04 2qtyA1 GLU 193 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2qtyA1 HIS 194 H -0.04 0.05 -0.31 -0.55 8.41 7.57 2qtyA1 HIS 194 HA 0.06 0.09 0.40 -0.75 4.63 4.41 2qtyA1 HIS 194 HB2 0.08 -0.05 0.10 -0.04 3.26 3.35 2qtyA1 HIS 194 HB3 0.06 0.04 -0.00 -0.04 3.20 3.26 2qtyA1 HIS 194 HD2 0.03 0.00 -0.11 -0.04 6.97 6.85 2qtyA1 HIS 194 HE1 0.02 0.05 -0.01 -0.04 7.75 7.77 2qtyA1 PHE 195 H 0.28 0.50 -0.14 -0.55 8.34 8.43 2qtyA1 PHE 195 HA 0.09 0.01 0.47 -0.75 4.62 4.44 2qtyA1 PHE 195 HB2 0.05 0.03 0.17 -0.04 3.15 3.37 2qtyA1 PHE 195 HB3 0.04 0.13 0.20 -0.04 3.06 3.39 2qtyA1 PHE 195 HD2 0.09 -0.02 -0.16 -0.04 7.28 7.14 2qtyA1 PHE 195 HE2 0.06 0.00 -0.10 -0.04 7.38 7.30 2qtyA1 PHE 195 HZ -0.09 0.05 0.02 -0.04 7.32 7.26 2qtyA1 LEU 196 H 0.28 0.59 -0.06 -0.55 8.37 8.63 2qtyA1 LEU 196 HA 0.20 -0.00 0.45 -0.75 4.35 4.25 2qtyA1 LEU 196 HB2 0.13 0.18 0.13 -0.04 1.64 2.04 2qtyA1 LEU 196 HB3 0.11 0.01 -0.14 -0.04 1.64 1.58 2qtyA1 LEU 196 HG 0.15 0.03 -0.04 -0.04 1.64 1.74 2qtyA1 LEU 196 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 2qtyA1 LEU 196 HD23 0.16 -0.03 0.01 -0.04 0.89 0.99 2qtyA1 GLU 197 H 0.12 0.53 -0.14 -0.55 8.60 8.56 2qtyA1 GLU 197 HA 0.06 0.01 0.39 -0.75 4.29 3.99 2qtyA1 GLU 197 HB2 0.14 0.08 0.19 -0.04 2.09 2.46 2qtyA1 GLU 197 HB3 0.07 -0.04 -0.05 -0.04 1.99 1.93 2qtyA1 GLU 197 HG2 0.08 -0.04 0.03 -0.04 2.34 2.36 2qtyA1 GLU 197 HG3 0.11 0.24 0.06 -0.04 2.34 2.71 2qtyA1 GLN 198 H 0.06 0.57 -0.19 -0.55 8.47 8.36 2qtyA1 GLN 198 HA -0.01 -0.00 0.32 -0.75 4.36 3.92 2qtyA1 GLN 198 HB2 -0.03 0.16 0.15 -0.04 2.15 2.40 2qtyA1 GLN 198 HB3 0.06 -0.06 -0.00 -0.04 2.02 1.98 2qtyA1 GLN 198 HG2 0.00 -0.06 0.02 -0.04 2.40 2.31 2qtyA1 GLN 198 HG3 0.03 0.16 0.09 -0.04 2.39 2.63 2qtyA1 GLN 198 HE21 0.05 0.03 -0.03 -0.04 6.97 6.98 2qtyA1 GLN 198 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.65 2qtyA1 LEU 199 H -0.01 0.45 -0.20 -0.55 8.37 8.07 2qtyA1 LEU 199 HA 0.06 -0.01 0.39 -0.75 4.35 4.03 2qtyA1 LEU 199 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 2qtyA1 LEU 199 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.53 2qtyA1 LEU 199 HG -0.30 0.25 0.07 -0.04 1.64 1.61 2qtyA1 LEU 199 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2qtyA1 LEU 199 HD23 -0.15 -0.00 -0.18 -0.04 0.89 0.51 2qtyA1 LEU 200 H 0.05 0.81 -0.07 -0.55 8.37 8.62 2qtyA1 LEU 200 HA 0.06 -0.09 0.34 -0.75 4.35 3.90 2qtyA1 LEU 200 HB2 0.06 0.06 0.04 -0.04 1.64 1.76 2qtyA1 LEU 200 HB3 0.04 0.15 0.14 -0.04 1.64 1.93 2qtyA1 LEU 200 HG 0.03 -0.03 -0.15 -0.04 1.64 1.44 2qtyA1 LEU 200 HD13 0.05 -0.05 0.03 -0.04 0.93 0.92 2qtyA1 LEU 200 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 2qtyA1 GLY 201 H 0.00 0.71 -0.17 -0.55 8.43 8.42 2qtyA1 GLY 201 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.80 2qtyA1 GLY 201 HA3 -0.09 0.08 0.28 -0.51 4.01 3.76 2qtyA1 HIS 202 H 0.05 0.51 -0.18 -0.55 8.41 8.24 2qtyA1 HIS 202 HA -0.03 0.03 0.43 -0.75 4.63 4.30 2qtyA1 HIS 202 HB2 -0.05 0.13 0.18 -0.04 3.26 3.48 2qtyA1 HIS 202 HB3 -0.06 -0.09 -0.00 -0.04 3.20 3.01 2qtyA1 HIS 202 HD2 -0.06 -0.05 -0.01 -0.04 6.97 6.81 2qtyA1 HIS 202 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.63 2qtyA1 MET 203 H 0.07 0.66 -0.02 -0.55 8.47 8.64 2qtyA1 MET 203 HA 0.03 -0.05 0.37 -0.75 4.52 4.11 2qtyA1 MET 203 HB2 0.07 0.15 0.04 -0.04 2.15 2.36 2qtyA1 MET 203 HB3 0.09 -0.19 -0.03 -0.04 2.03 1.86 2qtyA1 MET 203 HG2 0.04 0.33 0.00 -0.04 2.63 2.96 2qtyA1 MET 203 HG3 0.04 -0.05 -0.10 -0.04 2.56 2.42 2qtyA1 MET 203 HE3 -0.23 -0.02 -0.03 -0.04 2.10 1.78 2qtyA1 GLU 204 H 0.02 0.68 -0.15 -0.55 8.60 8.60 2qtyA1 GLU 204 HA 0.02 -0.05 0.36 -0.75 4.29 3.87 2qtyA1 GLU 204 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 2qtyA1 GLU 204 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 2qtyA1 GLU 204 HG2 0.01 -0.07 0.01 -0.04 2.34 2.24 2qtyA1 GLU 204 HG3 0.02 0.12 0.04 -0.04 2.34 2.48 2qtyA1 GLU 205 H -0.00 0.38 -0.34 -0.55 8.60 8.09 2qtyA1 GLU 205 HA -0.01 0.06 0.52 -0.75 4.29 4.10 2qtyA1 GLU 205 HB2 -0.01 0.17 0.21 -0.04 2.09 2.43 2qtyA1 GLU 205 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.89 2qtyA1 GLU 205 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 2qtyA1 GLU 205 HG3 -0.04 0.12 0.09 -0.04 2.34 2.47 2qtyA1 LEU 206 H 0.02 0.64 0.08 -0.55 8.37 8.57 2qtyA1 LEU 206 HA 0.01 0.04 0.47 -0.75 4.35 4.12 2qtyA1 LEU 206 HB2 0.02 0.02 0.13 -0.04 1.64 1.76 2qtyA1 LEU 206 HB3 0.02 -0.09 0.05 -0.04 1.64 1.58 2qtyA1 LEU 206 HG 0.03 0.14 0.05 -0.04 1.64 1.82 2qtyA1 LEU 206 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.76 2qtyA1 LEU 206 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2qtyA1 GLU 207 H 0.02 0.77 -0.16 -0.55 8.60 8.68 2qtyA1 GLU 207 HA 0.02 -0.02 0.50 -0.75 4.29 4.03 2qtyA1 GLU 207 HB2 0.03 0.21 0.08 -0.04 2.09 2.37 2qtyA1 GLU 207 HB3 0.02 -0.16 0.18 -0.04 1.99 1.99 2qtyA1 GLU 207 HG2 0.09 -0.03 -0.00 -0.04 2.34 2.36 2qtyA1 GLU 207 HG3 0.08 0.15 0.06 -0.04 2.34 2.58 2qtyA1 GLY 208 H 0.01 0.33 -0.69 -0.55 8.43 7.53 2qtyA1 GLY 208 HA2 -0.01 0.09 0.73 -0.51 4.01 4.32 2qtyA1 GLY 208 HA3 -0.00 0.10 0.31 -0.51 4.01 3.90 2qtyA1 ASP 209 H 0.01 0.28 -0.16 -0.55 8.40 7.98 2qtyA1 ASP 209 HA -0.00 0.11 0.62 -0.75 4.63 4.61 2qtyA1 ASP 209 HB2 0.02 -0.08 0.16 -0.04 2.71 2.77 2qtyA1 ASP 209 HB3 0.01 -0.07 0.13 -0.04 2.70 2.73 2qtyA1 ALA 210 H -0.00 0.21 0.18 -0.55 8.40 8.24 2qtyA1 ALA 210 HA -0.01 0.10 0.37 -0.75 4.34 4.05 2qtyA1 ALA 210 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2qtyA1 GLN 211 H 0.02 0.11 -0.19 -0.55 8.47 7.85 2qtyA1 GLN 211 HA 0.01 0.11 0.32 -0.75 4.36 4.04 2qtyA1 GLN 211 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 2qtyA1 GLN 211 HB3 0.07 -0.01 0.05 -0.04 2.02 2.09 2qtyA1 GLN 211 HG2 0.16 0.05 0.00 -0.04 2.40 2.57 2qtyA1 GLN 211 HG3 0.04 -0.10 -0.07 -0.04 2.39 2.22 2qtyA1 GLN 211 HE21 0.03 0.10 0.04 -0.04 6.97 7.09 2qtyA1 GLN 211 HE22 0.02 -0.12 0.11 -0.04 7.69 7.66 2qtyA1 SER 212 H 0.01 0.22 -0.20 -0.55 8.46 7.94 2qtyA1 SER 212 HA -0.05 -0.08 0.45 -0.75 4.49 4.06 2qtyA1 SER 212 HB2 0.00 0.21 0.11 -0.04 3.95 4.22 2qtyA1 SER 212 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.90 2qtyA1 VAL 213 H -0.02 0.47 -0.19 -0.55 8.24 7.96 2qtyA1 VAL 213 HA -0.04 -0.04 0.33 -0.75 4.13 3.62 2qtyA1 VAL 213 HB -0.02 0.06 0.11 -0.04 2.12 2.22 2qtyA1 VAL 213 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 2qtyA1 VAL 213 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.88 2qtyA1 LEU 214 H -0.02 0.68 0.02 -0.55 8.37 8.50 2qtyA1 LEU 214 HA -0.03 0.02 0.43 -0.75 4.35 4.02 2qtyA1 LEU 214 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 2qtyA1 LEU 214 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 2qtyA1 LEU 214 HG -0.01 0.01 -0.15 -0.04 1.64 1.46 2qtyA1 LEU 214 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2qtyA1 LEU 214 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2qtyA1 ASP 215 H -0.04 0.61 -0.10 -0.55 8.40 8.32 2qtyA1 ASP 215 HA -0.05 0.09 0.45 -0.75 4.63 4.37 2qtyA1 ASP 215 HB2 -0.08 0.04 0.20 -0.04 2.71 2.84 2qtyA1 ASP 215 HB3 -0.08 -0.13 0.07 -0.04 2.70 2.52 2qtyA1 ALA 216 H -0.09 0.53 -0.09 -0.55 8.40 8.20 2qtyA1 ALA 216 HA -0.22 -0.03 0.42 -0.75 4.34 3.75 2qtyA1 ALA 216 HB3 -0.15 0.01 0.07 -0.04 1.41 1.31 2qtyA1 LYS 217 H -0.08 0.55 -0.02 -0.55 8.42 8.32 2qtyA1 LYS 217 HA -0.07 0.09 0.43 -0.75 4.32 4.01 2qtyA1 LYS 217 HB2 -0.05 0.04 0.18 -0.04 1.87 2.00 2qtyA1 LYS 217 HB3 -0.04 0.13 0.22 -0.04 1.79 2.05 2qtyA1 LYS 217 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.35 2qtyA1 LYS 217 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2qtyA1 LYS 217 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2qtyA1 LYS 217 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 2qtyA1 LYS 217 HE2 -0.05 0.03 0.07 -0.04 2.99 2.99 2qtyA1 LYS 217 HE3 -0.05 -0.03 0.06 -0.04 2.99 2.93 2qtyA1 GLU 218 H -0.06 0.49 -0.17 -0.55 8.60 8.31 2qtyA1 GLU 218 HA -0.03 0.07 0.45 -0.75 4.29 4.03 2qtyA1 GLU 218 HB2 -0.03 0.06 0.10 -0.04 2.09 2.18 2qtyA1 GLU 218 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.06 2qtyA1 GLU 218 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.27 2qtyA1 GLU 218 HG3 -0.03 0.17 0.12 -0.04 2.34 2.56 2qtyA1 LEU 219 H -0.11 0.31 -0.52 -0.55 8.37 7.50 2qtyA1 LEU 219 HA -0.09 0.12 0.85 -0.75 4.35 4.48 2qtyA1 LEU 219 HB2 -0.22 0.15 0.20 -0.04 1.64 1.73 2qtyA1 LEU 219 HB3 -0.25 -0.09 0.05 -0.04 1.64 1.31 2qtyA1 LEU 219 HG -0.44 -0.10 0.03 -0.04 1.64 1.09 2qtyA1 LEU 219 HD13 -0.57 -0.03 0.05 -0.04 0.93 0.34 2qtyA1 LEU 219 HD23 -0.11 0.02 0.04 -0.04 0.89 0.79 2qtyA1 GLY 220 H -0.09 0.43 -0.08 -0.55 8.43 8.14 2qtyA1 GLY 220 HA2 -0.06 0.05 0.36 -0.51 4.01 3.85 2qtyA1 GLY 220 HA3 -0.06 0.06 0.61 -0.51 4.01 4.11 2qtyA1 MET 221 H -0.16 0.29 -0.09 -0.55 8.47 7.96 2qtyA1 MET 221 HA -0.13 0.14 0.49 -0.75 4.52 4.26 2qtyA1 MET 221 HB2 -0.28 -0.10 -0.08 -0.04 2.15 1.65 2qtyA1 MET 221 HB3 -0.28 -0.02 -0.00 -0.04 2.03 1.69 2qtyA1 MET 221 HG2 -0.28 0.04 -0.08 -0.04 2.63 2.26 2qtyA1 MET 221 HG3 -0.26 0.06 -0.16 -0.04 2.56 2.16 2qtyA1 MET 221 HE3 -1.33 -0.01 -0.05 -0.04 2.10 0.67 2qtyA1 GLU 222 H -0.12 0.15 0.05 -0.55 8.60 8.14 2qtyA1 GLU 222 HA -0.07 0.11 0.54 -0.75 4.29 4.12 2qtyA1 GLU 222 HB2 -0.05 0.00 0.07 -0.04 2.09 2.07 2qtyA1 GLU 222 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 2qtyA1 GLU 222 HG2 -0.07 -0.02 0.10 -0.04 2.34 2.32 2qtyA1 GLU 222 HG3 -0.07 0.05 0.16 -0.04 2.34 2.44 2qtyA1 GLU 223 H -0.08 0.20 0.08 -0.55 8.60 8.25 2qtyA1 GLU 223 HA -0.11 -0.05 0.06 -0.75 4.29 3.43 2qtyA1 GLU 223 HB2 -0.05 -0.11 0.17 -0.04 2.09 2.06 2qtyA1 GLU 223 HB3 -0.06 0.05 0.15 -0.04 1.99 2.09 2qtyA1 GLU 223 HG2 -0.04 -0.00 -0.07 -0.04 2.34 2.18 2qtyA1 GLU 223 HG3 -0.04 0.06 -0.13 -0.04 2.34 2.19 2qtyA1 ARG 224 H -0.06 0.13 0.09 -0.55 8.46 8.07 2qtyA1 ARG 224 HA -0.01 -0.05 0.36 -0.75 4.34 3.88 2qtyA1 ARG 224 HB2 -0.03 0.29 -0.06 -0.04 1.90 2.05 2qtyA1 ARG 224 HB3 -0.00 -0.16 0.15 -0.04 1.80 1.75 2qtyA1 ARG 224 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 2qtyA1 ARG 224 HG3 -0.02 0.01 -0.19 -0.04 1.67 1.43 2qtyA1 ARG 224 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.14 2qtyA1 ARG 224 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.08 2qtyA1 PRO 225 HA -0.18 0.22 0.41 -0.51 4.44 4.38 2qtyA1 PRO 225 HB2 -0.60 0.02 -0.11 -0.04 2.28 1.56 2qtyA1 PRO 225 HB3 -0.54 0.08 -0.01 -0.04 2.02 1.51 2qtyA1 PRO 225 HG2 -0.31 -0.04 0.01 -0.04 2.03 1.65 2qtyA1 PRO 225 HG3 -0.47 0.06 -0.03 -0.04 2.03 1.55 2qtyA1 PRO 225 HD2 -0.11 0.01 0.07 -0.04 3.68 3.62 2qtyA1 PRO 225 HD3 -0.20 0.12 -0.36 -0.04 3.65 3.16 2qtyA1 TYR 226 H 0.01 0.07 -0.20 -0.55 8.29 7.62 2qtyA1 TYR 226 HA 0.05 0.19 0.61 -0.75 4.56 4.66 2qtyA1 TYR 226 HB2 0.01 -0.03 0.03 -0.04 3.06 3.04 2qtyA1 TYR 226 HB3 0.04 0.05 -0.05 -0.04 2.98 2.98 2qtyA1 TYR 226 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 2qtyA1 TYR 226 HE2 0.07 0.06 -0.10 -0.04 6.85 6.83 2qtyA1 SER 227 H 0.10 0.05 -0.19 -0.55 8.46 7.87 2qtyA1 SER 227 HA 0.08 0.05 0.33 -0.75 4.49 4.20 2qtyA1 SER 227 HB2 0.02 0.12 0.04 -0.04 3.95 4.10 2qtyA1 SER 227 HB3 0.03 0.05 -0.02 -0.04 3.93 3.95 2qtyA1 SER 228 H -0.00 0.64 -0.10 -0.55 8.46 8.46 2qtyA1 SER 228 HA 0.01 0.04 0.47 -0.75 4.49 4.25 2qtyA1 SER 228 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.95 2qtyA1 SER 228 HB3 -0.03 0.10 0.13 -0.04 3.93 4.09 2qtyA1 ARG 229 H 0.01 0.26 -0.40 -0.55 8.46 7.78 2qtyA1 ARG 229 HA 0.02 0.11 0.51 -0.75 4.34 4.22 2qtyA1 ARG 229 HB2 0.04 0.07 0.26 -0.04 1.90 2.24 2qtyA1 ARG 229 HB3 0.06 -0.09 0.08 -0.04 1.80 1.81 2qtyA1 ARG 229 HG2 0.01 0.09 0.12 -0.04 1.67 1.85 2qtyA1 ARG 229 HG3 -0.02 -0.02 0.10 -0.04 1.67 1.69 2qtyA1 ARG 229 HD2 -0.00 -0.09 0.14 -0.04 3.22 3.22 2qtyA1 ARG 229 HD3 0.05 -0.03 0.18 -0.04 3.22 3.37 2qtyA1 LEU 230 H 0.08 0.51 -0.09 -0.55 8.37 8.32 2qtyA1 LEU 230 HA 0.11 0.03 0.43 -0.75 4.35 4.16 2qtyA1 LEU 230 HB2 0.08 0.05 0.10 -0.04 1.64 1.84 2qtyA1 LEU 230 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 2qtyA1 LEU 230 HG 0.15 0.15 0.02 -0.04 1.64 1.91 2qtyA1 LEU 230 HD13 0.09 -0.04 -0.22 -0.04 0.93 0.73 2qtyA1 LEU 230 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 2qtyA1 LYS 231 H 0.05 0.52 -0.20 -0.55 8.42 8.24 2qtyA1 LYS 231 HA 0.04 0.01 0.61 -0.75 4.32 4.23 2qtyA1 LYS 231 HB2 0.02 0.19 0.18 -0.04 1.87 2.22 2qtyA1 LYS 231 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 2qtyA1 LYS 231 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2qtyA1 LYS 231 HG3 0.03 0.20 0.07 -0.04 1.46 1.72 2qtyA1 LYS 231 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2qtyA1 LYS 231 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2qtyA1 LYS 231 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2qtyA1 LYS 231 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 2qtyA1 LYS 232 H 0.03 0.48 -0.20 -0.55 8.42 8.17 2qtyA1 LYS 232 HA 0.01 -0.02 0.38 -0.75 4.32 3.94 2qtyA1 LYS 232 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 2qtyA1 LYS 232 HB3 -0.01 -0.05 -0.04 -0.04 1.79 1.65 2qtyA1 LYS 232 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.37 2qtyA1 LYS 232 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 2qtyA1 LYS 232 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 2qtyA1 LYS 232 HD3 -0.01 0.13 0.02 -0.04 1.68 1.78 2qtyA1 LYS 232 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2qtyA1 LYS 232 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2qtyA1 VAL 233 H 0.06 0.60 -0.12 -0.55 8.24 8.24 2qtyA1 VAL 233 HA 0.10 0.02 0.36 -0.75 4.13 3.85 2qtyA1 VAL 233 HB 0.13 0.10 0.15 -0.04 2.12 2.46 2qtyA1 VAL 233 HG13 0.24 -0.02 -0.16 -0.04 0.97 0.99 2qtyA1 VAL 233 HG23 0.14 0.05 -0.02 -0.04 0.95 1.08 2qtyA1 GLY 234 H 0.08 0.41 -0.37 -0.55 8.43 8.00 2qtyA1 GLY 234 HA2 0.07 -0.01 0.29 -0.51 4.01 3.85 2qtyA1 GLY 234 HA3 0.06 0.05 0.26 -0.51 4.01 3.86 2qtyA1 GLU 235 H 0.04 0.51 -0.11 -0.55 8.60 8.50 2qtyA1 GLU 235 HA 0.03 0.00 0.42 -0.75 4.29 3.98 2qtyA1 GLU 235 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 2qtyA1 GLU 235 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.87 2qtyA1 GLU 235 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 2qtyA1 GLU 235 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2qtyA1 LEU 236 H 0.04 0.80 -0.08 -0.55 8.37 8.57 2qtyA1 LEU 236 HA 0.03 -0.04 0.43 -0.75 4.35 4.02 2qtyA1 LEU 236 HB2 0.03 0.13 0.11 -0.04 1.64 1.87 2qtyA1 LEU 236 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 2qtyA1 LEU 236 HG -0.05 0.09 -0.01 -0.04 1.64 1.63 2qtyA1 LEU 236 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.43 2qtyA1 LEU 236 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.69 2qtyA1 LEU 237 H 0.14 0.52 -0.22 -0.55 8.37 8.26 2qtyA1 LEU 237 HA 0.11 0.05 0.35 -0.75 4.35 4.11 2qtyA1 LEU 237 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 2qtyA1 LEU 237 HB3 -0.00 -0.07 -0.01 -0.04 1.64 1.51 2qtyA1 LEU 237 HG 0.21 0.13 0.02 -0.04 1.64 1.95 2qtyA1 LEU 237 HD13 0.00 -0.06 -0.13 -0.04 0.93 0.71 2qtyA1 LEU 237 HD23 -0.22 0.00 -0.09 -0.04 0.89 0.55 2qtyA1 ASP 238 H 0.04 0.38 -0.38 -0.55 8.40 7.90 2qtyA1 ASP 238 HA 0.01 0.02 0.54 -0.75 4.63 4.44 2qtyA1 ASP 238 HB2 0.02 0.15 0.08 -0.04 2.71 2.93 2qtyA1 ASP 238 HB3 0.01 -0.12 0.08 -0.04 2.70 2.63 2qtyA1 GLN 239 H 0.04 0.39 -0.47 -0.55 8.47 7.88 2qtyA1 GLN 239 HA 0.01 -0.01 0.76 -0.75 4.36 4.37 2qtyA1 GLN 239 HB2 0.04 0.24 0.03 -0.04 2.15 2.42 2qtyA1 GLN 239 HB3 0.02 -0.08 -0.19 -0.04 2.02 1.74 2qtyA1 GLN 239 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.30 2qtyA1 GLN 239 HG3 0.02 0.18 -0.03 -0.04 2.39 2.53 2qtyA1 GLN 239 HE21 0.01 -0.07 0.00 -0.04 6.97 6.87 2qtyA1 GLN 239 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2qtyA1 ASP 240 H 0.00 0.07 0.13 -0.55 8.40 8.06 2qtyA1 ASP 240 HA -0.01 0.10 0.36 -0.75 4.63 4.33 2qtyA1 ASP 240 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.67 2qtyA1 ASP 240 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 2qtyA1 VAL 241 H 0.01 0.10 -0.04 -0.55 8.24 7.76 2qtyA1 VAL 241 HA 0.00 0.26 0.82 -0.75 4.13 4.46 2qtyA1 VAL 241 HB 0.00 -0.06 0.02 -0.04 2.12 2.04 2qtyA1 VAL 241 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.71 2qtyA1 VAL 241 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.72 2qtyA1 VAL 242 H 0.06 0.34 0.08 -0.55 8.24 8.16 2qtyA1 VAL 242 HA 0.03 0.10 0.79 -0.75 4.13 4.29 2qtyA1 VAL 242 HB 0.11 0.01 -0.04 -0.04 2.12 2.15 2qtyA1 VAL 242 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2qtyA1 VAL 242 HG23 0.08 0.04 -0.19 -0.04 0.95 0.83 2qtyA1 SER 243 H 0.04 0.10 0.10 -0.55 8.46 8.15 2qtyA1 SER 243 HA 0.08 0.17 0.53 -0.75 4.49 4.53 2qtyA1 SER 243 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 2qtyA1 SER 243 HB3 0.03 0.11 0.10 -0.04 3.93 4.13 2qtyA1 ARG 244 H 0.08 0.18 0.18 -0.55 8.46 8.35 2qtyA1 ARG 244 HA 0.08 0.15 0.49 -0.75 4.34 4.30 2qtyA1 ARG 244 HB2 0.01 -0.08 0.18 -0.04 1.90 1.97 2qtyA1 ARG 244 HB3 -0.06 0.14 0.05 -0.04 1.80 1.90 2qtyA1 ARG 244 HG2 -0.24 0.11 -0.03 -0.04 1.67 1.46 2qtyA1 ARG 244 HG3 0.16 -0.01 0.03 -0.04 1.67 1.81 2qtyA1 ARG 244 HD2 -0.04 0.02 -0.00 -0.04 3.22 3.15 2qtyA1 ARG 244 HD3 0.06 -0.09 0.06 -0.04 3.22 3.20 2qtyA1 GLU 245 H 0.01 0.05 -0.10 -0.55 8.60 8.02 2qtyA1 GLU 245 HA -0.01 0.15 0.37 -0.75 4.29 4.04 2qtyA1 GLU 245 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 2qtyA1 GLU 245 HB3 -0.00 0.07 0.01 -0.04 1.99 2.02 2qtyA1 GLU 245 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2qtyA1 GLU 245 HG3 -0.01 0.09 0.04 -0.04 2.34 2.42 2qtyA1 GLU 246 H 0.01 0.01 -0.32 -0.55 8.60 7.76 2qtyA1 GLU 246 HA -0.01 0.06 0.46 -0.75 4.29 4.04 2qtyA1 GLU 246 HB2 0.01 -0.14 0.12 -0.04 2.09 2.03 2qtyA1 GLU 246 HB3 0.00 0.22 0.06 -0.04 1.99 2.23 2qtyA1 GLU 246 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 2qtyA1 GLU 246 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 2qtyA1 VAL 247 H -0.01 0.39 -0.25 -0.55 8.24 7.82 2qtyA1 VAL 247 HA -0.16 0.03 0.30 -0.75 4.13 3.54 2qtyA1 VAL 247 HB 0.00 0.10 0.15 -0.04 2.12 2.32 2qtyA1 VAL 247 HG13 -0.14 0.00 -0.13 -0.04 0.97 0.66 2qtyA1 VAL 247 HG23 -0.07 0.04 -0.09 -0.04 0.95 0.79 2qtyA1 VAL 248 H -0.03 0.57 -0.08 -0.55 8.24 8.16 2qtyA1 VAL 248 HA -0.02 0.05 0.36 -0.75 4.13 3.76 2qtyA1 VAL 248 HB -0.02 0.03 0.13 -0.04 2.12 2.22 2qtyA1 VAL 248 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.74 2qtyA1 VAL 248 HG23 -0.04 0.08 0.03 -0.04 0.95 0.97 2qtyA1 SER 249 H -0.02 0.56 -0.17 -0.55 8.46 8.28 2qtyA1 SER 249 HA -0.01 -0.02 0.38 -0.75 4.49 4.08 2qtyA1 SER 249 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 2qtyA1 SER 249 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 2qtyA1 GLU 250 H -0.04 0.48 -0.25 -0.55 8.60 8.25 2qtyA1 GLU 250 HA -0.02 0.05 0.45 -0.75 4.29 4.02 2qtyA1 GLU 250 HB2 -0.07 0.07 0.09 -0.04 2.09 2.14 2qtyA1 GLU 250 HB3 -0.03 -0.08 -0.00 -0.04 1.99 1.84 2qtyA1 GLU 250 HG2 -0.03 0.17 0.06 -0.04 2.34 2.50 2qtyA1 GLU 250 HG3 -0.04 -0.05 -0.03 -0.04 2.34 2.18 2qtyA1 LEU 251 H -0.03 0.52 0.03 -0.55 8.37 8.33 2qtyA1 LEU 251 HA 0.01 0.10 0.77 -0.75 4.35 4.47 2qtyA1 LEU 251 HB2 -0.03 0.15 0.03 -0.04 1.64 1.75 2qtyA1 LEU 251 HB3 0.02 -0.17 -0.08 -0.04 1.64 1.37 2qtyA1 LEU 251 HG -0.11 0.02 -0.10 -0.04 1.64 1.42 2qtyA1 LEU 251 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 2qtyA1 LEU 251 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 2qtyA1 GLY 252 H -0.01 0.33 0.13 -0.55 8.43 8.33 2qtyA1 GLY 252 HA2 -0.00 0.04 0.43 -0.51 4.01 3.97 2qtyA1 GLY 252 HA3 0.00 0.02 0.88 -0.51 4.01 4.40 2qtyA1 ASN 253 H -0.01 -0.02 0.15 -0.55 8.53 8.10 2qtyA1 ASN 253 HA -0.00 0.20 0.64 -0.75 4.76 4.84 2qtyA1 ASN 253 HB2 -0.01 0.17 0.09 -0.04 2.88 3.08 2qtyA1 ASN 253 HB3 -0.02 0.09 -0.14 -0.04 2.79 2.68 2qtyA1 ASN 253 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.86 2qtyA1 ASN 253 HD22 -0.03 0.53 -0.20 -0.04 7.74 8.00 2qtyA1 GLY 254 H -0.03 0.38 0.07 -0.55 8.43 8.30 2qtyA1 GLY 254 HA2 -0.01 0.17 0.79 -0.51 4.01 4.45 2qtyA1 GLY 254 HA3 -0.03 -0.03 0.34 -0.51 4.01 3.78 2qtyA1 ILE 255 H -0.03 0.16 0.16 -0.55 8.25 8.00 2qtyA1 ILE 255 HA -0.03 0.12 0.51 -0.75 4.18 4.03 2qtyA1 ILE 255 HB -0.03 0.03 0.10 -0.04 1.89 1.96 2qtyA1 ILE 255 HG12 0.00 0.01 0.05 -0.04 1.49 1.50 2qtyA1 ILE 255 HG13 -0.00 0.02 0.09 -0.04 1.21 1.28 2qtyA1 ILE 255 HG23 -0.02 -0.04 0.01 -0.04 0.93 0.84 2qtyA1 ILE 255 HD13 0.01 0.02 0.05 -0.04 0.88 0.91 2qtyA1 ALA 256 H -0.11 0.08 -0.10 -0.55 8.40 7.73 2qtyA1 ALA 256 HA -0.14 0.06 0.42 -0.75 4.34 3.93 2qtyA1 ALA 256 HB3 -0.75 0.03 0.02 -0.04 1.41 0.67 2qtyA1 ALA 257 H -0.08 0.70 0.27 -0.55 8.40 8.75 2qtyA1 ALA 257 HA -0.01 0.03 0.25 -0.75 4.34 3.87 2qtyA1 ALA 257 HB3 0.16 0.08 0.08 -0.04 1.41 1.69 2qtyA1 PHE 258 H -0.45 0.13 -0.17 -0.55 8.34 7.29 2qtyA1 PHE 258 HA -0.17 0.08 0.53 -0.75 4.62 4.31 2qtyA1 PHE 258 HB2 -0.43 0.13 0.01 -0.04 3.15 2.82 2qtyA1 PHE 258 HB3 -0.98 -0.05 0.01 -0.04 3.06 2.00 2qtyA1 PHE 258 HD2 -0.12 0.10 -0.10 -0.04 7.28 7.12 2qtyA1 PHE 258 HE2 -0.16 0.02 -0.04 -0.04 7.38 7.16 2qtyA1 PHE 258 HZ -0.28 0.04 -0.02 -0.04 7.32 7.01 2qtyA1 GLU 259 H -0.40 0.31 -0.58 -0.55 8.60 7.38 2qtyA1 GLU 259 HA -0.00 0.59 0.87 -0.75 4.29 5.00 2qtyA1 GLU 259 HB2 -0.20 -0.08 0.02 -0.04 2.09 1.79 2qtyA1 GLU 259 HB3 -0.05 -0.20 0.23 -0.04 1.99 1.93 2qtyA1 GLU 259 HG2 0.07 0.27 -0.09 -0.04 2.34 2.54 2qtyA1 GLU 259 HG3 -0.31 -0.15 -0.18 -0.04 2.34 1.67 2qtyA1 SER 260 H -0.00 0.12 -0.31 -0.55 8.46 7.72 2qtyA1 SER 260 HA 0.03 0.21 0.72 -0.75 4.49 4.69 2qtyA1 SER 260 HB2 0.02 -0.08 -0.11 -0.04 3.95 3.73 2qtyA1 SER 260 HB3 -0.01 0.22 -0.15 -0.04 3.93 3.95 2qtyA1 VAL 261 H 0.12 0.62 0.22 -0.55 8.24 8.66 2qtyA1 VAL 261 HA 0.08 0.07 0.35 -0.75 4.13 3.87 2qtyA1 VAL 261 HB 0.22 0.05 0.14 -0.04 2.12 2.49 2qtyA1 VAL 261 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 2qtyA1 VAL 261 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 2qtyA1 PRO 262 HA 0.17 0.04 0.46 -0.51 4.44 4.59 2qtyA1 PRO 262 HB2 0.11 0.16 -0.07 -0.04 2.28 2.44 2qtyA1 PRO 262 HB3 0.14 0.02 -0.06 -0.04 2.02 2.08 2qtyA1 PRO 262 HG2 0.14 0.22 0.11 -0.04 2.03 2.46 2qtyA1 PRO 262 HG3 0.29 -0.03 0.06 -0.04 2.03 2.31 2qtyA1 PRO 262 HD2 0.16 0.14 -0.03 -0.04 3.68 3.91 2qtyA1 PRO 262 HD3 0.36 0.03 0.15 -0.04 3.65 4.16 2qtyA1 THR 263 H 0.10 0.13 -0.65 -0.55 8.28 7.31 2qtyA1 THR 263 HA 0.14 0.05 0.34 -0.75 4.39 4.17 2qtyA1 THR 263 HB 0.07 -0.00 -0.06 -0.04 4.32 4.29 2qtyA1 THR 263 HG23 0.07 0.00 -0.11 -0.04 1.22 1.14 2qtyA1 ALA 264 H 0.11 0.63 -0.08 -0.55 8.40 8.52 2qtyA1 ALA 264 HA 0.13 0.02 0.48 -0.75 4.34 4.21 2qtyA1 ALA 264 HB3 0.09 0.02 0.08 -0.04 1.41 1.55 2qtyA1 ILE 265 H 0.16 0.51 -0.26 -0.55 8.25 8.10 2qtyA1 ILE 265 HA 0.22 -0.00 0.38 -0.75 4.18 4.02 2qtyA1 ILE 265 HB 0.19 0.12 0.13 -0.04 1.89 2.29 2qtyA1 ILE 265 HG12 0.22 -0.03 -0.03 -0.04 1.49 1.60 2qtyA1 ILE 265 HG13 0.14 0.07 -0.02 -0.04 1.21 1.36 2qtyA1 ILE 265 HG23 0.29 -0.02 -0.13 -0.04 0.93 1.04 2qtyA1 ILE 265 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.79 2qtyA1 TYR 266 H 0.27 0.65 -0.07 -0.55 8.29 8.59 2qtyA1 TYR 266 HA 0.06 -0.01 0.38 -0.75 4.56 4.24 2qtyA1 TYR 266 HB2 0.08 -0.03 0.08 -0.04 3.06 3.15 2qtyA1 TYR 266 HB3 0.10 0.14 0.12 -0.04 2.98 3.30 2qtyA1 TYR 266 HD2 0.12 0.03 -0.12 -0.04 7.15 7.14 2qtyA1 TYR 266 HE2 0.12 0.02 -0.18 -0.04 6.85 6.76 2qtyA1 CYS 267 H 0.26 0.58 -0.21 -0.55 8.50 8.59 2qtyA1 CYS 267 HA 0.09 0.01 0.37 -0.75 4.58 4.30 2qtyA1 CYS 267 HB2 0.19 0.14 0.17 -0.04 2.97 3.43 2qtyA1 CYS 267 HB3 0.23 -0.01 -0.02 -0.04 2.97 3.13 2qtyA1 PHE 268 H 0.19 0.52 -0.11 -0.55 8.34 8.40 2qtyA1 PHE 268 HA -0.03 0.00 0.39 -0.75 4.62 4.22 2qtyA1 PHE 268 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.14 2qtyA1 PHE 268 HB3 -0.09 0.10 0.15 -0.04 3.06 3.18 2qtyA1 PHE 268 HD2 -0.28 -0.01 -0.08 -0.04 7.28 6.87 2qtyA1 PHE 268 HE2 -1.07 -0.03 -0.11 -0.04 7.38 6.14 2qtyA1 PHE 268 HZ -1.26 0.02 -0.10 -0.04 7.32 5.94 2qtyA1 LEU 269 H -0.16 0.62 -0.09 -0.55 8.37 8.19 2qtyA1 LEU 269 HA -0.78 0.00 0.33 -0.75 4.35 3.14 2qtyA1 LEU 269 HB2 -0.20 0.08 0.07 -0.04 1.64 1.55 2qtyA1 LEU 269 HB3 -0.25 -0.08 -0.02 -0.04 1.64 1.26 2qtyA1 LEU 269 HG -0.09 0.10 0.03 -0.04 1.64 1.65 2qtyA1 LEU 269 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 2qtyA1 LEU 269 HD23 -0.57 -0.04 -0.01 -0.04 0.89 0.23 2qtyA1 ARG 270 H -0.47 0.75 -0.12 -0.55 8.46 8.07 2qtyA1 ARG 270 HA -0.36 0.02 0.38 -0.75 4.34 3.63 2qtyA1 ARG 270 HB2 -1.31 0.00 0.07 -0.04 1.90 0.63 2qtyA1 ARG 270 HB3 -0.68 0.02 0.08 -0.04 1.80 1.18 2qtyA1 ARG 270 HG2 -0.29 0.02 0.06 -0.04 1.67 1.42 2qtyA1 ARG 270 HG3 -0.34 -0.05 -0.04 -0.04 1.67 1.21 2qtyA1 ARG 270 HD2 -0.86 -0.08 -0.11 -0.04 3.22 2.14 2qtyA1 ARG 270 HD3 -0.44 0.07 -0.36 -0.04 3.22 2.45 2qtyA1 CYS 271 H -0.27 0.50 -0.29 -0.55 8.50 7.89 2qtyA1 CYS 271 HA -0.16 0.23 0.34 -0.75 4.58 4.23 2qtyA1 CYS 271 HB2 -0.05 0.10 0.05 -0.04 2.97 3.02 2qtyA1 CYS 271 HB3 -0.05 -0.14 -0.01 -0.04 2.97 2.74 2qtyA1 MET 272 H -0.28 0.32 -0.57 -0.55 8.47 7.39 2qtyA1 MET 272 HA -0.02 -0.03 0.61 -0.75 4.52 4.33 2qtyA1 MET 272 HB2 -0.24 0.17 0.05 -0.04 2.15 2.09 2qtyA1 MET 272 HB3 -0.14 -0.11 0.04 -0.04 2.03 1.78 2qtyA1 MET 272 HG2 -0.38 -0.07 0.01 -0.04 2.63 2.16 2qtyA1 MET 272 HG3 -0.68 0.28 0.10 -0.04 2.56 2.21 2qtyA1 MET 272 HE3 -1.44 -0.02 -0.13 -0.04 2.10 0.47 2qtyA1 GLU 273 H -0.13 0.43 -0.20 -0.55 8.60 8.16 2qtyA1 GLU 273 HA -0.05 0.12 0.85 -0.75 4.29 4.45 2qtyA1 GLU 273 HB2 -0.10 0.14 0.06 -0.04 2.09 2.15 2qtyA1 GLU 273 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.96 2qtyA1 GLU 273 HG2 -0.11 -0.03 -0.15 -0.04 2.34 2.01 2qtyA1 GLU 273 HG3 -0.08 -0.02 0.00 -0.04 2.34 2.20 2qtyA1 PRO 274 HA 0.00 0.05 0.38 -0.51 4.44 4.36 2qtyA1 PRO 274 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.12 2qtyA1 PRO 274 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 2qtyA1 PRO 274 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 2qtyA1 PRO 274 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 2qtyA1 PRO 274 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 2qtyA1 PRO 274 HD3 -0.03 0.15 0.20 -0.04 3.65 3.93 2qtyA1 HIS 275 H 0.09 0.21 0.18 -0.55 8.41 8.35 2qtyA1 HIS 275 HA -0.04 0.28 0.88 -0.75 4.63 4.99 2qtyA1 HIS 275 HB2 -0.08 0.14 0.00 -0.04 3.26 3.29 2qtyA1 HIS 275 HB3 0.01 -0.09 0.11 -0.04 3.20 3.19 2qtyA1 HIS 275 HD2 -0.21 0.12 -0.02 -0.04 6.97 6.82 2qtyA1 HIS 275 HE1 0.10 -0.05 -0.02 -0.04 7.75 7.75 2qtyA1 PRO 276 HA -0.00 0.11 0.21 -0.51 4.44 4.25 2qtyA1 PRO 276 HB2 -0.04 0.00 -0.01 -0.04 2.28 2.19 2qtyA1 PRO 276 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 2qtyA1 PRO 276 HG2 -0.24 -0.02 0.05 -0.04 2.03 1.77 2qtyA1 PRO 276 HG3 -0.17 0.08 0.06 -0.04 2.03 1.96 2qtyA1 PRO 276 HD2 -1.18 0.08 0.19 -0.04 3.68 2.73 2qtyA1 PRO 276 HD3 -0.29 0.28 0.16 -0.04 3.65 3.75 2qtyA1 GLU 277 H 0.45 0.06 -0.39 -0.55 8.60 8.18 2qtyA1 GLU 277 HA 0.12 0.21 0.84 -0.75 4.29 4.70 2qtyA1 GLU 277 HB2 0.34 0.00 -0.01 -0.04 2.09 2.38 2qtyA1 GLU 277 HB3 0.12 -0.05 0.11 -0.04 1.99 2.14 2qtyA1 GLU 277 HG2 0.09 0.05 -0.04 -0.04 2.34 2.39 2qtyA1 GLU 277 HG3 0.11 -0.02 -0.18 -0.04 2.34 2.21 2qtyA1 ILE 278 H 0.22 0.48 -0.23 -0.55 8.25 8.17 2qtyA1 ILE 278 HA 0.10 0.19 0.95 -0.75 4.18 4.66 2qtyA1 ILE 278 HB 0.10 -0.01 0.14 -0.04 1.89 2.09 2qtyA1 ILE 278 HG12 -0.06 0.05 -0.13 -0.04 1.49 1.31 2qtyA1 ILE 278 HG13 -0.04 -0.17 -0.31 -0.04 1.21 0.64 2qtyA1 ILE 278 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2qtyA1 ILE 278 HD13 -0.09 0.00 -0.04 -0.04 0.88 0.71 2qtyA1 PRO 279 HA 0.11 0.05 0.38 -0.51 4.44 4.47 2qtyA1 PRO 279 HB2 0.23 -0.05 0.03 -0.04 2.28 2.45 2qtyA1 PRO 279 HB3 0.09 0.03 0.09 -0.04 2.02 2.18 2qtyA1 PRO 279 HG2 0.34 0.05 0.05 -0.04 2.03 2.43 2qtyA1 PRO 279 HG3 0.15 0.06 0.04 -0.04 2.03 2.24 2qtyA1 PRO 279 HD2 0.28 0.07 0.18 -0.04 3.68 4.17 2qtyA1 PRO 279 HD3 0.16 0.30 0.03 -0.04 3.65 4.10 2qtyA1 SER 280 H 0.05 0.13 0.17 -0.55 8.46 8.26 2qtyA1 SER 280 HA 0.06 0.23 0.41 -0.75 4.49 4.43 2qtyA1 SER 280 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 2qtyA1 SER 280 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 2qtyA1 THR 281 H -0.04 -0.05 -0.47 -0.55 8.28 7.18 2qtyA1 THR 281 HA -0.11 0.10 0.51 -0.75 4.39 4.13 2qtyA1 THR 281 HB -0.28 0.02 0.02 -0.04 4.32 4.04 2qtyA1 THR 281 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.07 2qtyA1 PHE 282 H 0.07 0.37 -0.33 -0.55 8.34 7.89 2qtyA1 PHE 282 HA -0.08 0.02 0.66 -0.75 4.62 4.47 2qtyA1 PHE 282 HB2 0.01 0.20 0.02 -0.04 3.15 3.34 2qtyA1 PHE 282 HB3 -0.02 -0.11 -0.06 -0.04 3.06 2.84 2qtyA1 PHE 282 HD2 0.05 0.07 -0.02 -0.04 7.28 7.34 2qtyA1 PHE 282 HE2 0.27 0.00 -0.06 -0.04 7.38 7.56 2qtyA1 PHE 282 HZ 0.14 0.04 -0.04 -0.04 7.32 7.42 2qtyA1 ASN 283 H -0.05 0.03 0.13 -0.55 8.53 8.10 2qtyA1 ASN 283 HA -0.08 0.28 0.60 -0.75 4.76 4.81 2qtyA1 ASN 283 HB2 -0.16 -0.02 0.20 -0.04 2.88 2.85 2qtyA1 ASN 283 HB3 -0.12 0.12 0.10 -0.04 2.79 2.85 2qtyA1 ASN 283 HD21 -0.22 0.48 0.11 -0.04 7.03 7.36 2qtyA1 ASN 283 HD22 -0.16 0.07 0.07 -0.04 7.74 7.68 2qtyA1 SER 284 H -0.27 0.20 0.14 -0.55 8.46 7.99 2qtyA1 SER 284 HA -0.14 0.19 0.34 -0.75 4.49 4.13 2qtyA1 SER 284 HB2 -0.95 -0.06 0.11 -0.04 3.95 3.01 2qtyA1 SER 284 HB3 -0.37 0.13 0.01 -0.04 3.93 3.66 2qtyA1 LEU 285 H -0.37 0.10 -0.12 -0.55 8.37 7.43 2qtyA1 LEU 285 HA 0.08 0.11 0.41 -0.75 4.35 4.20 2qtyA1 LEU 285 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.58 2qtyA1 LEU 285 HB3 -0.13 0.09 0.03 -0.04 1.64 1.59 2qtyA1 LEU 285 HG 0.14 -0.04 -0.12 -0.04 1.64 1.58 2qtyA1 LEU 285 HD13 0.06 0.04 -0.33 -0.04 0.93 0.67 2qtyA1 LEU 285 HD23 -0.01 0.00 -0.32 -0.04 0.89 0.52 2qtyA1 GLN 286 H -0.17 0.07 -0.28 -0.55 8.47 7.54 2qtyA1 GLN 286 HA -0.13 0.06 0.35 -0.75 4.36 3.89 2qtyA1 GLN 286 HB2 -0.06 0.04 0.09 -0.04 2.15 2.18 2qtyA1 GLN 286 HB3 -0.02 0.03 -0.03 -0.04 2.02 1.96 2qtyA1 GLN 286 HG2 -1.91 0.03 0.03 -0.04 2.40 0.51 2qtyA1 GLN 286 HG3 -0.58 0.06 0.06 -0.04 2.39 1.89 2qtyA1 GLN 286 HE21 -0.29 0.06 0.00 -0.04 6.97 6.70 2qtyA1 GLN 286 HE22 -1.74 -0.00 0.00 -0.04 7.69 5.91 2qtyA1 ARG 287 H -0.01 0.64 -0.24 -0.55 8.46 8.30 2qtyA1 ARG 287 HA -0.02 0.00 0.32 -0.75 4.34 3.89 2qtyA1 ARG 287 HB2 0.03 0.00 -0.03 -0.04 1.90 1.85 2qtyA1 ARG 287 HB3 -0.02 0.00 0.08 -0.04 1.80 1.82 2qtyA1 ARG 287 HG2 -0.03 0.00 -0.18 -0.04 1.67 1.42 2qtyA1 ARG 287 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 2qtyA1 ARG 287 HD2 0.05 -0.19 0.02 -0.04 3.22 3.06 2qtyA1 ARG 287 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 2qtyA1 THR 288 H 0.04 0.60 -0.27 -0.55 8.28 8.11 2qtyA1 THR 288 HA 0.09 0.06 0.33 -0.75 4.39 4.13 2qtyA1 THR 288 HB 0.16 0.10 0.06 -0.04 4.32 4.60 2qtyA1 THR 288 HG23 0.19 -0.02 -0.27 -0.04 1.22 1.08 2qtyA1 LEU 289 H 0.14 0.45 -0.26 -0.55 8.37 8.16 2qtyA1 LEU 289 HA 0.13 -0.00 0.23 -0.75 4.35 3.95 2qtyA1 LEU 289 HB2 0.35 0.10 0.09 -0.04 1.64 2.13 2qtyA1 LEU 289 HB3 0.20 -0.04 -0.05 -0.04 1.64 1.71 2qtyA1 LEU 289 HG 0.17 0.14 -0.01 -0.04 1.64 1.90 2qtyA1 LEU 289 HD13 0.30 -0.02 -0.12 -0.04 0.93 1.05 2qtyA1 LEU 289 HD23 0.13 -0.04 -0.05 -0.04 0.89 0.88 2qtyA1 ILE 290 H 0.10 0.57 -0.10 -0.55 8.25 8.27 2qtyA1 ILE 290 HA -0.03 0.02 0.30 -0.75 4.18 3.71 2qtyA1 ILE 290 HB -0.06 0.07 0.09 -0.04 1.89 1.95 2qtyA1 ILE 290 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.22 2qtyA1 ILE 290 HG13 0.14 0.07 -0.00 -0.04 1.21 1.38 2qtyA1 ILE 290 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.55 2qtyA1 ILE 290 HD13 -0.68 -0.02 -0.13 -0.04 0.88 0.00 2qtyA1 TYR 291 H 0.10 0.63 -0.17 -0.55 8.29 8.30 2qtyA1 TYR 291 HA -0.14 -0.04 0.37 -0.75 4.56 4.00 2qtyA1 TYR 291 HB2 -0.13 0.03 0.06 -0.04 3.06 2.98 2qtyA1 TYR 291 HB3 -0.03 0.11 0.08 -0.04 2.98 3.10 2qtyA1 TYR 291 HD2 -0.21 -0.02 -0.12 -0.04 7.15 6.76 2qtyA1 TYR 291 HE2 0.19 -0.04 -0.09 -0.04 6.85 6.87 2qtyA1 SER 292 H 0.12 0.64 -0.12 -0.55 8.46 8.56 2qtyA1 SER 292 HA -0.04 0.01 0.39 -0.75 4.49 4.10 2qtyA1 SER 292 HB2 0.07 -0.10 -0.10 -0.04 3.95 3.77 2qtyA1 SER 292 HB3 0.13 0.08 0.06 -0.04 3.93 4.16 2qtyA1 ILE 293 H -0.04 0.64 -0.23 -0.55 8.25 8.07 2qtyA1 ILE 293 HA -0.07 -0.03 0.37 -0.75 4.18 3.69 2qtyA1 ILE 293 HB -0.09 0.10 0.10 -0.04 1.89 1.96 2qtyA1 ILE 293 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.39 2qtyA1 ILE 293 HG13 0.02 0.02 0.06 -0.04 1.21 1.26 2qtyA1 ILE 293 HG23 -0.16 -0.02 -0.09 -0.04 0.93 0.62 2qtyA1 ILE 293 HD13 0.05 0.00 -0.22 -0.04 0.88 0.68 2qtyA1 SER 294 H -0.21 0.48 -0.32 -0.55 8.46 7.87 2qtyA1 SER 294 HA -0.26 -0.00 0.25 -0.75 4.49 3.72 2qtyA1 SER 294 HB2 -0.19 -0.18 0.02 -0.04 3.95 3.55 2qtyA1 SER 294 HB3 -0.21 0.13 0.10 -0.04 3.93 3.91 2qtyA1 LEU 295 H -0.23 0.42 -0.51 -0.55 8.37 7.50 2qtyA1 LEU 295 HA -0.16 -0.04 0.70 -0.75 4.35 4.10 2qtyA1 LEU 295 HB2 -0.10 0.19 0.06 -0.04 1.64 1.75 2qtyA1 LEU 295 HB3 -0.08 -0.09 0.07 -0.04 1.64 1.49 2qtyA1 LEU 295 HG -0.41 0.19 0.05 -0.04 1.64 1.43 2qtyA1 LEU 295 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2qtyA1 LEU 295 HD23 -0.24 -0.03 -0.01 -0.04 0.89 0.56 2qtyA1 GLY 296 H -0.13 0.48 -0.22 -0.55 8.43 8.01 2qtyA1 GLY 296 HA2 -0.06 0.02 0.21 -0.51 4.01 3.68 2qtyA1 GLY 296 HA3 -0.04 0.07 0.25 -0.51 4.01 3.77 2qtyA1 GLY 297 H 0.03 0.81 0.14 -0.55 8.43 8.87 2qtyA1 GLY 297 HA2 0.02 -0.07 0.22 -0.51 4.01 3.67 2qtyA1 GLY 297 HA3 0.00 0.28 0.57 -0.51 4.01 4.35 2qtyA1 ASP 298 H 0.00 0.73 0.21 -0.55 8.40 8.80 2qtyA1 ASP 298 HA 0.02 -0.03 0.65 -0.75 4.63 4.51 2qtyA1 ASP 298 HB2 0.00 -0.06 -0.08 -0.04 2.71 2.53 2qtyA1 ASP 298 HB3 0.00 0.11 0.01 -0.04 2.70 2.78 2qtyA1 THR 299 H 0.02 0.43 -0.12 -0.55 8.28 8.06 2qtyA1 THR 299 HA 0.00 0.16 -0.01 -0.75 4.39 3.78 2qtyA1 THR 299 HB 0.02 -0.00 -0.04 -0.04 4.32 4.25 2qtyA1 THR 299 HG23 -0.02 0.07 -0.19 -0.04 1.22 1.04 2qtyA1 ASP 300 H 0.02 0.08 -0.17 -0.55 8.40 7.78 2qtyA1 ASP 300 HA 0.04 0.26 0.43 -0.75 4.63 4.60 2qtyA1 ASP 300 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 2qtyA1 ASP 300 HB3 0.02 0.10 -0.09 -0.04 2.70 2.69 2qtyA1 THR 301 H 0.02 0.11 -0.39 -0.55 8.28 7.48 2qtyA1 THR 301 HA 0.02 0.07 0.25 -0.75 4.39 3.98 2qtyA1 THR 301 HB 0.01 0.11 0.01 -0.04 4.32 4.41 2qtyA1 THR 301 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 2qtyA1 ILE 302 H 0.02 0.63 -0.04 -0.55 8.25 8.31 2qtyA1 ILE 302 HA 0.04 0.02 0.38 -0.75 4.18 3.86 2qtyA1 ILE 302 HB 0.02 0.10 -0.01 -0.04 1.89 1.96 2qtyA1 ILE 302 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 2qtyA1 ILE 302 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 2qtyA1 ILE 302 HG23 0.05 0.00 -0.14 -0.04 0.93 0.81 2qtyA1 ILE 302 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 2qtyA1 ALA 303 H 0.04 0.49 -0.34 -0.55 8.40 8.04 2qtyA1 ALA 303 HA 0.07 0.02 0.30 -0.75 4.34 3.97 2qtyA1 ALA 303 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 2qtyA1 THR 304 H 0.04 0.59 -0.24 -0.55 8.28 8.12 2qtyA1 THR 304 HA 0.05 0.07 0.56 -0.75 4.39 4.32 2qtyA1 THR 304 HB 0.04 0.08 0.07 -0.04 4.32 4.47 2qtyA1 THR 304 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 2qtyA1 MET 305 H 0.04 0.49 -0.32 -0.55 8.47 8.13 2qtyA1 MET 305 HA 0.02 0.05 0.55 -0.75 4.52 4.39 2qtyA1 MET 305 HB2 0.04 0.13 0.13 -0.04 2.15 2.42 2qtyA1 MET 305 HB3 0.03 -0.07 -0.02 -0.04 2.03 1.93 2qtyA1 MET 305 HG2 0.01 0.01 -0.12 -0.04 2.63 2.50 2qtyA1 MET 305 HG3 0.02 0.17 0.01 -0.04 2.56 2.72 2qtyA1 MET 305 HE3 0.03 0.04 -0.27 -0.04 2.10 1.86 2qtyA1 ALA 306 H 0.07 0.72 0.05 -0.55 8.40 8.69 2qtyA1 ALA 306 HA 0.07 0.03 0.42 -0.75 4.34 4.11 2qtyA1 ALA 306 HB3 0.12 0.01 0.04 -0.04 1.41 1.55 2qtyA1 GLY 307 H 0.07 0.71 -0.31 -0.55 8.43 8.36 2qtyA1 GLY 307 HA2 0.11 -0.01 0.33 -0.51 4.01 3.92 2qtyA1 GLY 307 HA3 0.09 0.27 0.10 -0.51 4.01 3.96 2qtyA1 ALA 308 H 0.03 0.44 -0.38 -0.55 8.40 7.93 2qtyA1 ALA 308 HA 0.01 0.15 0.51 -0.75 4.34 4.26 2qtyA1 ALA 308 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2qtyA1 ILE 309 H -0.06 0.46 -0.19 -0.55 8.25 7.91 2qtyA1 ILE 309 HA -0.18 0.03 0.38 -0.75 4.18 3.65 2qtyA1 ILE 309 HB -0.35 0.11 0.07 -0.04 1.89 1.68 2qtyA1 ILE 309 HG12 -0.07 -0.09 -0.20 -0.04 1.49 1.10 2qtyA1 ILE 309 HG13 -0.06 0.10 0.04 -0.04 1.21 1.25 2qtyA1 ILE 309 HG23 -0.99 0.01 -0.17 -0.04 0.93 -0.26 2qtyA1 ILE 309 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.70 2qtyA1 ALA 310 H -0.07 0.60 -0.16 -0.55 8.40 8.23 2qtyA1 ALA 310 HA -0.02 0.06 0.32 -0.75 4.34 3.95 2qtyA1 ALA 310 HB3 0.35 -0.00 0.02 -0.04 1.41 1.74 2qtyA1 GLY 311 H 0.06 0.74 -0.18 -0.55 8.43 8.51 2qtyA1 GLY 311 HA2 0.13 -0.04 0.29 -0.51 4.01 3.89 2qtyA1 GLY 311 HA3 0.07 0.25 -0.01 -0.51 4.01 3.81 2qtyA1 ALA 312 H -0.01 0.45 -0.37 -0.55 8.40 7.92 2qtyA1 ALA 312 HA 0.02 0.11 0.45 -0.75 4.34 4.16 2qtyA1 ALA 312 HB3 -0.04 0.01 0.03 -0.04 1.41 1.38 2qtyA1 TYR 313 H 0.01 0.34 -0.27 -0.55 8.29 7.81 2qtyA1 TYR 313 HA -0.07 0.27 0.54 -0.75 4.56 4.54 2qtyA1 TYR 313 HB2 -0.22 -0.03 0.09 -0.04 3.06 2.86 2qtyA1 TYR 313 HB3 -0.41 0.00 0.10 -0.04 2.98 2.63 2qtyA1 TYR 313 HD2 -0.82 0.01 -0.06 -0.04 7.15 6.24 2qtyA1 TYR 313 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.65 2qtyA1 TYR 314 H 0.05 0.61 -0.00 -0.55 8.29 8.39 2qtyA1 TYR 314 HA -0.11 0.16 0.76 -0.75 4.56 4.61 2qtyA1 TYR 314 HB2 0.07 0.06 0.00 -0.04 3.06 3.15 2qtyA1 TYR 314 HB3 0.02 -0.13 0.00 -0.04 2.98 2.83 2qtyA1 TYR 314 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 2qtyA1 TYR 314 HE2 0.23 0.03 -0.11 -0.04 6.85 6.96 2qtyA1 GLY 315 H 0.09 0.47 -0.10 -0.55 8.43 8.35 2qtyA1 GLY 315 HA2 0.05 0.17 0.23 -0.51 4.01 3.96 2qtyA1 GLY 315 HA3 0.03 0.01 0.14 -0.51 4.01 3.69 2qtyA1 MET 316 H 0.03 0.17 0.14 -0.55 8.47 8.26 2qtyA1 MET 316 HA 0.03 0.05 0.26 -0.75 4.52 4.12 2qtyA1 MET 316 HB2 0.01 -0.03 0.10 -0.04 2.15 2.20 2qtyA1 MET 316 HB3 0.02 0.04 0.02 -0.04 2.03 2.07 2qtyA1 MET 316 HG2 0.04 0.11 0.11 -0.04 2.63 2.85 2qtyA1 MET 316 HG3 0.03 -0.00 0.01 -0.04 2.56 2.56 2qtyA1 MET 316 HE3 0.06 0.00 -0.04 -0.04 2.10 2.08 2qtyA1 GLU 317 H 0.01 0.14 -0.29 -0.55 8.60 7.91 2qtyA1 GLU 317 HA -0.02 0.07 0.43 -0.75 4.29 4.02 2qtyA1 GLU 317 HB2 -0.00 0.14 0.01 -0.04 2.09 2.20 2qtyA1 GLU 317 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 2qtyA1 GLU 317 HG2 -0.00 -0.11 0.03 -0.04 2.34 2.22 2qtyA1 GLU 317 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2qtyA1 GLN 318 H 0.01 0.42 -0.44 -0.55 8.47 7.91 2qtyA1 GLN 318 HA -0.09 0.19 0.85 -0.75 4.36 4.55 2qtyA1 GLN 318 HB2 0.02 0.16 -0.07 -0.04 2.15 2.22 2qtyA1 GLN 318 HB3 -0.14 -0.25 0.10 -0.04 2.02 1.69 2qtyA1 GLN 318 HG2 -0.11 0.06 -0.02 -0.04 2.40 2.29 2qtyA1 GLN 318 HG3 -0.03 0.12 -0.15 -0.04 2.39 2.29 2qtyA1 GLN 318 HE21 -0.33 0.02 0.03 -0.04 6.97 6.66 2qtyA1 GLN 318 HE22 -0.00 0.13 0.01 -0.04 7.69 7.79 2qtyA1 VAL 319 H -0.02 0.32 -0.28 -0.55 8.24 7.70 2qtyA1 VAL 319 HA -0.08 0.08 0.60 -0.75 4.13 3.99 2qtyA1 VAL 319 HB -0.00 0.11 0.14 -0.04 2.12 2.32 2qtyA1 VAL 319 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 2qtyA1 VAL 319 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2qtyA1 PRO 320 HA -0.18 0.13 0.47 -0.51 4.44 4.34 2qtyA1 PRO 320 HB2 -0.51 -0.22 -0.02 -0.04 2.28 1.49 2qtyA1 PRO 320 HB3 -0.51 0.10 0.07 -0.04 2.02 1.64 2qtyA1 PRO 320 HG2 -1.51 0.02 0.08 -0.04 2.03 0.57 2qtyA1 PRO 320 HG3 -0.91 0.05 0.08 -0.04 2.03 1.21 2qtyA1 PRO 320 HD2 -0.18 0.03 0.15 -0.04 3.68 3.64 2qtyA1 PRO 320 HD3 -0.31 0.31 0.31 -0.04 3.65 3.92 2qtyA1 GLU 321 H -0.09 0.21 0.18 -0.55 8.60 8.36 2qtyA1 GLU 321 HA -0.08 0.07 0.28 -0.75 4.29 3.80 2qtyA1 GLU 321 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.14 2qtyA1 GLU 321 HB3 -0.05 0.02 0.03 -0.04 1.99 1.96 2qtyA1 GLU 321 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 2qtyA1 GLU 321 HG3 -0.04 0.04 0.03 -0.04 2.34 2.33 2qtyA1 SER 322 H -0.00 0.07 -0.13 -0.55 8.46 7.85 2qtyA1 SER 322 HA 0.02 0.09 0.28 -0.75 4.49 4.12 2qtyA1 SER 322 HB2 0.13 0.41 0.03 -0.04 3.95 4.48 2qtyA1 SER 322 HB3 0.07 -0.04 0.08 -0.04 3.93 3.99 2qtyA1 TRP 323 H 0.29 0.02 -0.31 -0.55 7.97 7.43 2qtyA1 TRP 323 HA -0.07 0.17 0.46 -0.75 4.62 4.43 2qtyA1 TRP 323 HB2 -0.03 0.05 0.09 -0.04 3.23 3.29 2qtyA1 TRP 323 HB3 -0.03 -0.01 -0.03 -0.04 3.23 3.11 2qtyA1 TRP 323 HD1 -0.01 -0.07 -0.17 -0.04 7.22 6.93 2qtyA1 TRP 323 HE1 0.13 0.05 -0.09 -0.04 10.20 10.24 2qtyA1 TRP 323 HE3 0.01 -0.00 -0.05 -0.04 7.59 7.50 2qtyA1 TRP 323 HZ2 0.18 0.00 -0.06 -0.04 7.44 7.51 2qtyA1 TRP 323 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 2qtyA1 TRP 323 HH2 -0.10 0.03 -0.01 -0.04 7.19 7.07 2qtyA1 GLN 324 H 0.06 0.66 -0.05 -0.55 8.47 8.60 2qtyA1 GLN 324 HA -0.01 -0.01 0.30 -0.75 4.36 3.88 2qtyA1 GLN 324 HB2 -0.05 0.05 -0.05 -0.04 2.15 2.06 2qtyA1 GLN 324 HB3 -0.23 0.07 0.06 -0.04 2.02 1.87 2qtyA1 GLN 324 HG2 -0.48 -0.05 -0.21 -0.04 2.40 1.62 2qtyA1 GLN 324 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 2qtyA1 GLN 324 HE21 0.13 -0.01 -0.08 -0.04 6.97 6.98 2qtyA1 GLN 324 HE22 0.21 -0.02 -0.07 -0.04 7.69 7.76 2qtyA1 GLN 325 H -0.25 0.64 -0.20 -0.55 8.47 8.11 2qtyA1 GLN 325 HA -1.22 -0.04 0.35 -0.75 4.36 2.69 2qtyA1 GLN 325 HB2 -0.16 0.13 0.04 -0.04 2.15 2.12 2qtyA1 GLN 325 HB3 -0.14 -0.06 0.10 -0.04 2.02 1.87 2qtyA1 GLN 325 HG2 -0.54 -0.09 -0.01 -0.04 2.40 1.71 2qtyA1 GLN 325 HG3 -0.37 0.07 0.06 -0.04 2.39 2.10 2qtyA1 GLN 325 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2qtyA1 GLN 325 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2qtyA1 SER 326 H -0.09 0.31 -0.63 -0.55 8.46 7.50 2qtyA1 SER 326 HA -0.05 0.08 0.80 -0.75 4.49 4.56 2qtyA1 SER 326 HB2 -0.06 0.13 0.18 -0.04 3.95 4.16 2qtyA1 SER 326 HB3 -0.10 -0.08 0.16 -0.04 3.93 3.88 2qtyA1 CYS 327 H -0.03 0.48 -0.17 -0.55 8.50 8.23 2qtyA1 CYS 327 HA 0.01 0.17 0.78 -0.75 4.58 4.79 2qtyA1 CYS 327 HB2 0.12 0.07 0.13 -0.04 2.97 3.25 2qtyA1 CYS 327 HB3 0.13 -0.02 -0.09 -0.04 2.97 2.95 2qtyA1 GLU 328 H 0.01 0.72 0.28 -0.55 8.60 9.06 2qtyA1 GLU 328 HA 0.09 -0.01 0.44 -0.75 4.29 4.05 2qtyA1 GLU 328 HB2 -0.10 0.08 0.07 -0.04 2.09 2.10 2qtyA1 GLU 328 HB3 0.15 -0.12 0.25 -0.04 1.99 2.22 2qtyA1 GLU 328 HG2 0.30 -0.02 -0.25 -0.04 2.34 2.33 2qtyA1 GLU 328 HG3 0.11 0.00 0.03 -0.04 2.34 2.45 2qtyA1 GLY 329 H 0.13 0.15 0.22 -0.55 8.43 8.39 2qtyA1 GLY 329 HA2 0.05 -0.03 0.37 -0.51 4.01 3.88 2qtyA1 GLY 329 HA3 0.16 0.10 0.30 -0.51 4.01 4.06 2qtyA1 PHE 330 H 0.30 0.47 -0.13 -0.55 8.34 8.43 2qtyA1 PHE 330 HA 0.04 0.07 0.37 -0.75 4.62 4.34 2qtyA1 PHE 330 HB2 0.04 -0.06 0.05 -0.04 3.15 3.14 2qtyA1 PHE 330 HB3 0.05 0.28 0.11 -0.04 3.06 3.47 2qtyA1 PHE 330 HD2 0.03 0.12 -0.07 -0.04 7.28 7.33 2qtyA1 PHE 330 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2qtyA1 PHE 330 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 2qtyA1 GLU 331 H -0.83 0.10 -0.18 -0.55 8.60 7.14 2qtyA1 GLU 331 HA -0.31 0.11 0.36 -0.75 4.29 3.70 2qtyA1 GLU 331 HB2 -0.37 -0.04 0.08 -0.04 2.09 1.72 2qtyA1 GLU 331 HB3 -0.23 0.04 0.00 -0.04 1.99 1.76 2qtyA1 GLU 331 HG2 -1.75 -0.02 -0.01 -0.04 2.34 0.51 2qtyA1 GLU 331 HG3 -0.49 0.05 0.02 -0.04 2.34 1.88 2qtyA1 GLU 332 H -0.12 0.07 -0.26 -0.55 8.60 7.75 2qtyA1 GLU 332 HA -0.04 0.06 0.31 -0.75 4.29 3.87 2qtyA1 GLU 332 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 2qtyA1 GLU 332 HB3 -0.00 0.04 0.00 -0.04 1.99 1.98 2qtyA1 GLU 332 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2qtyA1 GLU 332 HG3 -0.02 0.03 -0.00 -0.04 2.34 2.31 2qtyA1 THR 333 H -0.01 0.68 -0.08 -0.55 8.28 8.32 2qtyA1 THR 333 HA 0.00 -0.02 0.41 -0.75 4.39 4.03 2qtyA1 THR 333 HB 0.06 0.14 0.13 -0.04 4.32 4.62 2qtyA1 THR 333 HG23 0.05 -0.00 -0.25 -0.04 1.22 0.98 2qtyA1 ASP 334 H 0.02 0.50 -0.27 -0.55 8.40 8.10 2qtyA1 ASP 334 HA 0.06 0.00 0.34 -0.75 4.63 4.28 2qtyA1 ASP 334 HB2 0.08 0.11 0.11 -0.04 2.71 2.98 2qtyA1 ASP 334 HB3 0.01 0.10 0.11 -0.04 2.70 2.88 2qtyA1 VAL 335 H -0.00 0.53 -0.09 -0.55 8.24 8.13 2qtyA1 VAL 335 HA 0.02 0.01 0.51 -0.75 4.13 3.91 2qtyA1 VAL 335 HB -0.00 0.10 0.11 -0.04 2.12 2.29 2qtyA1 VAL 335 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2qtyA1 VAL 335 HG23 -0.02 0.05 0.03 -0.04 0.95 0.98 2qtyA1 LEU 336 H 0.03 0.51 -0.21 -0.55 8.37 8.15 2qtyA1 LEU 336 HA 0.05 0.01 0.34 -0.75 4.35 4.00 2qtyA1 LEU 336 HB2 0.04 0.16 0.15 -0.04 1.64 1.95 2qtyA1 LEU 336 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 2qtyA1 LEU 336 HG 0.02 0.22 0.03 -0.04 1.64 1.86 2qtyA1 LEU 336 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2qtyA1 LEU 336 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2qtyA1 ALA 337 H 0.07 0.45 -0.25 -0.55 8.40 8.13 2qtyA1 ALA 337 HA 0.15 0.02 0.30 -0.75 4.34 4.06 2qtyA1 ALA 337 HB3 0.12 0.01 -0.09 -0.04 1.41 1.41 2qtyA1 GLN 338 H 0.08 0.58 -0.05 -0.55 8.47 8.54 2qtyA1 GLN 338 HA 0.06 -0.02 0.46 -0.75 4.36 4.10 2qtyA1 GLN 338 HB2 0.03 0.12 0.18 -0.04 2.15 2.45 2qtyA1 GLN 338 HB3 0.02 -0.05 0.03 -0.04 2.02 1.99 2qtyA1 GLN 338 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 2qtyA1 GLN 338 HG3 0.03 0.23 0.07 -0.04 2.39 2.68 2qtyA1 GLN 338 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2qtyA1 GLN 338 HE22 0.02 0.01 -0.13 -0.04 7.69 7.55 2qtyA1 SER 339 H 0.08 0.59 -0.23 -0.55 8.46 8.35 2qtyA1 SER 339 HA 0.04 -0.00 0.40 -0.75 4.49 4.18 2qtyA1 SER 339 HB2 0.07 0.08 0.11 -0.04 3.95 4.17 2qtyA1 SER 339 HB3 0.04 -0.02 0.02 -0.04 3.93 3.92 2qtyA1 LEU 340 H 0.17 0.65 -0.07 -0.55 8.37 8.57 2qtyA1 LEU 340 HA 0.35 0.01 0.44 -0.75 4.35 4.39 2qtyA1 LEU 340 HB2 0.32 0.16 0.13 -0.04 1.64 2.21 2qtyA1 LEU 340 HB3 0.35 0.01 -0.12 -0.04 1.64 1.84 2qtyA1 LEU 340 HG 0.15 0.12 0.04 -0.04 1.64 1.91 2qtyA1 LEU 340 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.83 2qtyA1 LEU 340 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 2qtyA1 HIS 341 H 0.29 0.42 -0.30 -0.55 8.41 8.27 2qtyA1 HIS 341 HA -0.22 0.07 0.42 -0.75 4.63 4.15 2qtyA1 HIS 341 HB2 -0.36 0.05 0.11 -0.04 3.26 3.02 2qtyA1 HIS 341 HB3 -0.14 0.12 0.16 -0.04 3.20 3.30 2qtyA1 HIS 341 HD2 -1.83 0.11 -0.19 -0.04 6.97 5.02 2qtyA1 HIS 341 HE1 -0.14 -0.01 -0.05 -0.04 7.75 7.50 2qtyA1 ARG 342 H 0.09 0.55 -0.03 -0.55 8.46 8.52 2qtyA1 ARG 342 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 2qtyA1 ARG 342 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 2qtyA1 ARG 342 HB3 -0.00 0.10 0.16 -0.04 1.80 2.02 2qtyA1 ARG 342 HG2 -0.04 0.05 -0.19 -0.04 1.67 1.45 2qtyA1 ARG 342 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.60 2qtyA1 ARG 342 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2qtyA1 ARG 342 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2qtyA1 VAL 343 H -0.04 0.59 -0.11 -0.55 8.24 8.13 2qtyA1 VAL 343 HA -0.22 0.05 0.45 -0.75 4.13 3.65 2qtyA1 VAL 343 HB -0.29 0.01 0.13 -0.04 2.12 1.93 2qtyA1 VAL 343 HG13 -0.97 -0.00 -0.08 -0.04 0.97 -0.13 2qtyA1 VAL 343 HG23 -0.13 -0.01 0.03 -0.04 0.95 0.81 2qtyA1 PHE 344 H 0.02 0.43 -0.05 -0.55 8.34 8.18 2qtyA1 PHE 344 HA -0.08 0.17 0.79 -0.75 4.62 4.75 2qtyA1 PHE 344 HB2 0.02 0.13 0.11 -0.04 3.15 3.37 2qtyA1 PHE 344 HB3 -0.08 0.13 0.12 -0.04 3.06 3.19 2qtyA1 PHE 344 HD2 -0.10 0.05 0.04 -0.04 7.28 7.22 2qtyA1 PHE 344 HE2 -0.12 -0.01 -0.29 -0.04 7.38 6.92 2qtyA1 PHE 344 HZ -0.09 -0.03 -0.25 -0.04 7.32 6.91 2qtyA1 GLN 345 H -0.13 0.35 0.11 -0.55 8.47 8.25 2qtyA1 GLN 345 HA -0.07 0.17 0.68 -0.75 4.36 4.39 2qtyA1 GLN 345 HB2 -0.17 0.08 -0.01 -0.04 2.15 2.01 2qtyA1 GLN 345 HB3 -1.16 -0.03 0.16 -0.04 2.02 0.95 2qtyA1 GLN 345 HG2 -0.51 -0.10 -0.05 -0.04 2.40 1.71 2qtyA1 GLN 345 HG3 -0.43 -0.07 -0.19 -0.04 2.39 1.66 2qtyA1 GLN 345 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 2qtyA1 GLN 345 HE22 -0.01 -0.09 0.01 -0.04 7.69 7.56 2qtyA1 GLU 346 H -0.32 0.55 0.19 -0.55 8.60 8.47 2qtyA1 GLU 346 HA -0.14 -0.09 0.51 -0.75 4.29 3.81 2qtyA1 GLU 346 HB2 -0.10 0.31 0.15 -0.04 2.09 2.41 2qtyA1 GLU 346 HB3 -0.05 -0.11 -0.09 -0.04 1.99 1.71 2qtyA1 GLU 346 HG2 0.03 -0.10 0.03 -0.04 2.34 2.26 2qtyA1 GLU 346 HG3 -0.03 0.09 -0.08 -0.04 2.34 2.28 2qtyA1 SER 347 H -0.04 0.05 0.10 -0.55 8.46 8.02 2qtyA1 SER 347 HA -0.03 0.21 0.29 -0.75 4.49 4.20 2qtyA1 SER 347 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2qtyA1 SER 347 HB3 -0.02 0.03 0.09 -0.04 3.93 4.00