============================================================================= 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 11.136 40.445 37.106 -99.200 -91.000 TYR 24 0.840 -8.546 17.855 36.097 -99.200 -91.000 HIS 27 0.900 -7.995 13.196 39.524 -99.200 -91.000 HIS 38 0.900 -10.845 22.758 36.698 -99.200 -91.000 TYR 48 0.840 -10.642 28.121 47.936 -99.200 -91.000 TYR 49 0.840 -2.480 29.929 48.062 -99.200 -91.000 PHE 69 1.000 19.419 31.172 49.660 -99.200 -91.000 HIS 76 0.900 14.550 29.584 61.162 -99.200 -91.000 PHE 78 1.000 11.108 27.477 51.696 -99.200 -91.000 TYR 82 0.840 3.377 21.579 57.928 -99.200 -91.000 TYR 90 0.840 2.896 22.631 52.638 -99.200 -91.000 PHE 98 1.000 7.714 22.306 55.071 -99.200 -91.000 TYR 110 0.840 21.426 24.863 53.428 -99.200 -91.000 PHE 117 1.000 12.673 10.281 50.951 -99.200 -91.000 TYR 123 0.840 14.235 10.269 44.015 -99.200 -91.000 TYR 138 0.840 20.040 36.383 43.610 -99.200 -91.000 PHE 147 1.000 22.427 33.298 45.647 -99.200 -91.000 HIS 156 0.900 12.394 18.579 47.757 -99.200 -91.000 TYR 162 0.840 21.953 19.352 44.598 -99.200 -91.000 HIS 173 0.900 19.145 33.474 33.074 -99.200 -91.000 HIS 184 0.900 19.831 30.038 21.510 -99.200 -91.000 PHE 185 1.000 13.556 27.882 27.019 -99.200 -91.000 HIS 192 0.900 23.819 27.286 31.378 -99.200 -91.000 TYR 216 0.840 17.244 16.665 36.367 -99.200 -91.000 PHE 248 1.000 14.254 10.976 38.662 -99.200 -91.000 TYR 256 0.840 6.589 17.477 25.184 -99.200 -91.000 PHE 258 1.000 8.259 27.986 27.094 -99.200 -91.000 HIS 265 0.900 3.428 21.202 18.106 -99.200 -91.000 PHE 272 1.000 -8.589 26.683 24.676 -99.200 -91.000 TYR 281 0.840 0.784 18.486 25.632 -99.200 -91.000 TYR 303 0.840 9.039 32.682 24.732 -99.200 -91.000 TYR 304 0.840 4.182 32.139 25.242 -99.200 -91.000 TRP 313 1.040 -8.718 30.849 31.649 -99.200 -91.000 TRP6 313 1.020 -7.199 29.283 30.723 -99.200 -91.000 PHE 320 1.000 -6.897 38.563 40.868 -99.200 -91.000 HIS 331 0.900 10.841 45.208 36.814 -99.200 -91.000 PHE 334 1.000 15.807 40.797 44.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qtyB1 MET 1 HA -0.01 -0.13 0.22 -0.75 4.52 3.84 2qtyB1 MET 1 HB2 -0.02 0.01 0.03 -0.04 2.15 2.13 2qtyB1 MET 1 HB3 -0.02 0.05 -0.03 -0.04 2.03 1.99 2qtyB1 MET 1 HG2 0.00 0.09 -0.18 -0.04 2.63 2.50 2qtyB1 MET 1 HG3 0.00 -0.11 -0.00 -0.04 2.56 2.41 2qtyB1 MET 1 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 2qtyB1 ALA 2 H -0.01 0.03 0.11 -0.55 8.40 7.98 2qtyB1 ALA 2 HA -0.01 0.20 0.77 -0.75 4.34 4.54 2qtyB1 ALA 2 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 2qtyB1 SER 3 H 0.01 0.22 0.20 -0.55 8.46 8.35 2qtyB1 SER 3 HA 0.09 0.20 0.45 -0.75 4.49 4.48 2qtyB1 SER 3 HB2 0.13 0.04 0.05 -0.04 3.95 4.13 2qtyB1 SER 3 HB3 0.11 0.14 0.14 -0.04 3.93 4.29 2qtyB1 ILE 4 H -0.30 0.09 -0.19 -0.55 8.25 7.31 2qtyB1 ILE 4 HA -0.66 0.10 0.28 -0.75 4.18 3.16 2qtyB1 ILE 4 HB -0.90 0.06 0.08 -0.04 1.89 1.08 2qtyB1 ILE 4 HG12 -0.14 -0.02 -0.06 -0.04 1.49 1.23 2qtyB1 ILE 4 HG13 -0.27 -0.02 0.10 -0.04 1.21 0.98 2qtyB1 ILE 4 HG23 -0.17 0.00 -0.02 -0.04 0.93 0.70 2qtyB1 ILE 4 HD13 -0.14 0.02 0.03 -0.04 0.88 0.75 2qtyB1 SER 5 H -0.06 0.21 -0.35 -0.55 8.46 7.71 2qtyB1 SER 5 HA 0.01 0.02 0.45 -0.75 4.49 4.22 2qtyB1 SER 5 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 2qtyB1 SER 5 HB3 0.00 0.30 0.13 -0.04 3.93 4.32 2qtyB1 ARG 6 H 0.08 0.40 -0.14 -0.55 8.46 8.25 2qtyB1 ARG 6 HA 0.08 0.08 0.56 -0.75 4.34 4.31 2qtyB1 ARG 6 HB2 0.24 0.07 0.18 -0.04 1.90 2.34 2qtyB1 ARG 6 HB3 0.11 0.05 0.11 -0.04 1.80 2.04 2qtyB1 ARG 6 HG2 0.03 0.06 -0.04 -0.04 1.67 1.68 2qtyB1 ARG 6 HG3 0.06 -0.05 -0.03 -0.04 1.67 1.60 2qtyB1 ARG 6 HD2 0.10 -0.09 0.07 -0.04 3.22 3.26 2qtyB1 ARG 6 HD3 0.05 0.14 0.11 -0.04 3.22 3.47 2qtyB1 PHE 7 H 0.39 0.50 -0.11 -0.55 8.34 8.57 2qtyB1 PHE 7 HA 0.05 0.06 0.39 -0.75 4.62 4.37 2qtyB1 PHE 7 HB2 0.01 0.05 0.15 -0.04 3.15 3.32 2qtyB1 PHE 7 HB3 0.07 0.01 -0.07 -0.04 3.06 3.03 2qtyB1 PHE 7 HD2 0.13 0.06 0.00 -0.04 7.28 7.43 2qtyB1 PHE 7 HE2 0.11 0.07 -0.17 -0.04 7.38 7.35 2qtyB1 PHE 7 HZ 0.06 0.15 -0.03 -0.04 7.32 7.46 2qtyB1 ARG 8 H 0.16 0.59 -0.04 -0.55 8.46 8.61 2qtyB1 ARG 8 HA 0.10 -0.00 0.44 -0.75 4.34 4.12 2qtyB1 ARG 8 HB2 0.06 0.04 0.13 -0.04 1.90 2.09 2qtyB1 ARG 8 HB3 0.07 -0.04 0.00 -0.04 1.80 1.79 2qtyB1 ARG 8 HG2 0.06 0.01 0.05 -0.04 1.67 1.74 2qtyB1 ARG 8 HG3 0.05 0.12 0.05 -0.04 1.67 1.85 2qtyB1 ARG 8 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2qtyB1 ARG 8 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 2qtyB1 GLY 9 H 0.09 0.54 -0.32 -0.55 8.43 8.19 2qtyB1 GLY 9 HA2 0.07 -0.04 0.28 -0.51 4.01 3.81 2qtyB1 GLY 9 HA3 0.08 0.18 0.15 -0.51 4.01 3.91 2qtyB1 CYS 10 H 0.05 0.67 -0.38 -0.55 8.50 8.29 2qtyB1 CYS 10 HA 0.02 0.02 0.38 -0.75 4.58 4.25 2qtyB1 CYS 10 HB2 -0.03 0.14 0.07 -0.04 2.97 3.10 2qtyB1 CYS 10 HB3 -0.04 0.09 0.16 -0.04 2.97 3.14 2qtyB1 LEU 11 H 0.03 0.53 -0.08 -0.55 8.37 8.30 2qtyB1 LEU 11 HA 0.02 -0.00 0.47 -0.75 4.35 4.08 2qtyB1 LEU 11 HB2 0.05 0.11 0.03 -0.04 1.64 1.79 2qtyB1 LEU 11 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 2qtyB1 LEU 11 HG 0.02 0.15 0.02 -0.04 1.64 1.79 2qtyB1 LEU 11 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.84 2qtyB1 LEU 11 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.69 2qtyB1 ALA 12 H 0.07 0.58 -0.28 -0.55 8.40 8.22 2qtyB1 ALA 12 HA 0.09 0.01 0.51 -0.75 4.34 4.20 2qtyB1 ALA 12 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 2qtyB1 GLY 13 H 0.07 0.79 -0.09 -0.55 8.43 8.66 2qtyB1 GLY 13 HA2 0.10 -0.04 0.37 -0.51 4.01 3.93 2qtyB1 GLY 13 HA3 0.08 0.29 0.25 -0.51 4.01 4.12 2qtyB1 ALA 14 H 0.04 0.56 -0.30 -0.55 8.40 8.16 2qtyB1 ALA 14 HA 0.04 0.14 0.51 -0.75 4.34 4.27 2qtyB1 ALA 14 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 2qtyB1 LEU 15 H 0.05 0.59 -0.22 -0.55 8.37 8.24 2qtyB1 LEU 15 HA 0.04 -0.09 0.38 -0.75 4.35 3.93 2qtyB1 LEU 15 HB2 0.04 -0.00 0.09 -0.04 1.64 1.73 2qtyB1 LEU 15 HB3 0.09 0.15 0.16 -0.04 1.64 2.00 2qtyB1 LEU 15 HG 0.11 -0.02 -0.25 -0.04 1.64 1.44 2qtyB1 LEU 15 HD13 0.09 -0.00 -0.00 -0.04 0.93 0.97 2qtyB1 LEU 15 HD23 0.16 0.01 -0.19 -0.04 0.89 0.82 2qtyB1 LEU 16 H 0.09 0.65 -0.18 -0.55 8.37 8.38 2qtyB1 LEU 16 HA 0.09 0.03 0.40 -0.75 4.35 4.11 2qtyB1 LEU 16 HB2 0.14 0.11 0.08 -0.04 1.64 1.93 2qtyB1 LEU 16 HB3 0.19 -0.05 -0.14 -0.04 1.64 1.61 2qtyB1 LEU 16 HG 0.13 0.04 -0.04 -0.04 1.64 1.73 2qtyB1 LEU 16 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.89 2qtyB1 LEU 16 HD23 0.26 -0.02 -0.25 -0.04 0.89 0.83 2qtyB1 GLY 17 H 0.08 0.66 -0.20 -0.55 8.43 8.42 2qtyB1 GLY 17 HA2 0.07 -0.00 0.25 -0.51 4.01 3.82 2qtyB1 GLY 17 HA3 0.06 0.10 -0.30 -0.51 4.01 3.36 2qtyB1 ASP 18 H 0.06 0.46 -0.33 -0.55 8.40 8.04 2qtyB1 ASP 18 HA 0.04 -0.01 0.32 -0.75 4.63 4.23 2qtyB1 ASP 18 HB2 0.04 0.06 0.10 -0.04 2.71 2.87 2qtyB1 ASP 18 HB3 0.07 0.15 0.21 -0.04 2.70 3.08 2qtyB1 CYS 19 H 0.07 0.63 -0.03 -0.55 8.50 8.62 2qtyB1 CYS 19 HA 0.07 0.11 0.13 -0.75 4.58 4.14 2qtyB1 CYS 19 HB2 0.05 0.07 0.12 -0.04 2.97 3.17 2qtyB1 CYS 19 HB3 0.02 -0.00 -0.10 -0.04 2.97 2.84 2qtyB1 VAL 20 H 0.03 0.68 -0.04 -0.55 8.24 8.36 2qtyB1 VAL 20 HA 0.00 0.08 0.46 -0.75 4.13 3.92 2qtyB1 VAL 20 HB 0.00 0.05 -0.02 -0.04 2.12 2.11 2qtyB1 VAL 20 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 2qtyB1 VAL 20 HG23 -0.16 0.02 -0.00 -0.04 0.95 0.77 2qtyB1 GLY 21 H 0.06 0.47 -0.30 -0.55 8.43 8.11 2qtyB1 GLY 21 HA2 0.13 0.01 0.34 -0.51 4.01 3.98 2qtyB1 GLY 21 HA3 0.06 0.09 0.13 -0.51 4.01 3.78 2qtyB1 ALA 22 H 0.04 0.43 -0.37 -0.55 8.40 7.95 2qtyB1 ALA 22 HA -0.00 -0.16 0.18 -0.75 4.34 3.59 2qtyB1 ALA 22 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2qtyB1 VAL 23 H -0.18 0.26 -0.15 -0.55 8.24 7.62 2qtyB1 VAL 23 HA -0.20 0.04 0.29 -0.75 4.13 3.51 2qtyB1 VAL 23 HB -0.76 -0.02 -0.15 -0.04 2.12 1.15 2qtyB1 VAL 23 HG13 -0.22 -0.00 0.05 -0.04 0.97 0.76 2qtyB1 VAL 23 HG23 -1.18 0.01 -0.02 -0.04 0.95 -0.27 2qtyB1 TYR 24 H -0.28 0.31 -0.31 -0.55 8.29 7.46 2qtyB1 TYR 24 HA -1.20 0.15 0.78 -0.75 4.56 3.54 2qtyB1 TYR 24 HB2 -0.19 0.06 0.05 -0.04 3.06 2.94 2qtyB1 TYR 24 HB3 -0.26 -0.05 0.14 -0.04 2.98 2.77 2qtyB1 TYR 24 HD2 -0.22 0.05 0.01 -0.04 7.15 6.94 2qtyB1 TYR 24 HE2 -0.18 0.00 -0.04 -0.04 6.85 6.60 2qtyB1 GLU 25 H -0.10 0.50 -0.19 -0.55 8.60 8.26 2qtyB1 GLU 25 HA 0.02 -0.18 0.44 -0.75 4.29 3.81 2qtyB1 GLU 25 HB2 -0.00 0.08 0.18 -0.04 2.09 2.31 2qtyB1 GLU 25 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 2qtyB1 GLU 25 HG2 0.03 0.06 -0.04 -0.04 2.34 2.34 2qtyB1 GLU 25 HG3 0.01 -0.27 0.08 -0.04 2.34 2.13 2qtyB1 ALA 26 H 0.05 0.45 0.34 -0.55 8.40 8.70 2qtyB1 ALA 26 HA 0.06 -0.09 0.29 -0.75 4.34 3.84 2qtyB1 ALA 26 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 2qtyB1 HIS 27 H 0.24 0.65 -0.22 -0.55 8.41 8.52 2qtyB1 HIS 27 HA 0.02 0.01 0.55 -0.75 4.63 4.46 2qtyB1 HIS 27 HB2 0.08 0.07 0.16 -0.04 3.26 3.54 2qtyB1 HIS 27 HB3 0.05 0.04 0.05 -0.04 3.20 3.30 2qtyB1 HIS 27 HD2 0.03 0.11 -0.31 -0.04 6.97 6.75 2qtyB1 HIS 27 HE1 -0.01 -0.05 0.05 -0.04 7.75 7.70 2qtyB1 ASP 28 H 0.03 0.11 0.25 -0.55 8.40 8.24 2qtyB1 ASP 28 HA 0.03 0.05 0.27 -0.75 4.63 4.23 2qtyB1 ASP 28 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 2qtyB1 ASP 28 HB3 0.01 0.02 0.13 -0.04 2.70 2.81 2qtyB1 THR 29 H 0.04 0.09 -0.01 -0.55 8.28 7.85 2qtyB1 THR 29 HA 0.00 0.29 0.71 -0.75 4.39 4.64 2qtyB1 THR 29 HB 0.00 -0.02 -0.05 -0.04 4.32 4.21 2qtyB1 THR 29 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 2qtyB1 VAL 30 H -0.04 0.39 0.03 -0.55 8.24 8.07 2qtyB1 VAL 30 HA -0.06 0.10 0.85 -0.75 4.13 4.26 2qtyB1 VAL 30 HB -0.18 0.12 0.08 -0.04 2.12 2.10 2qtyB1 VAL 30 HG13 -0.65 0.01 -0.18 -0.04 0.97 0.10 2qtyB1 VAL 30 HG23 -0.13 0.01 -0.16 -0.04 0.95 0.63 2qtyB1 SER 31 H -0.04 0.13 0.10 -0.55 8.46 8.10 2qtyB1 SER 31 HA -0.02 0.16 0.58 -0.75 4.49 4.45 2qtyB1 SER 31 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2qtyB1 SER 31 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 2qtyB1 LEU 32 H -0.01 0.19 0.24 -0.55 8.37 8.25 2qtyB1 LEU 32 HA -0.03 0.15 0.50 -0.75 4.35 4.21 2qtyB1 LEU 32 HB2 0.02 0.11 0.20 -0.04 1.64 1.93 2qtyB1 LEU 32 HB3 0.01 -0.05 0.18 -0.04 1.64 1.74 2qtyB1 LEU 32 HG 0.02 -0.07 -0.12 -0.04 1.64 1.43 2qtyB1 LEU 32 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 2qtyB1 LEU 32 HD23 0.03 0.05 0.06 -0.04 0.89 0.98 2qtyB1 ALA 33 H 0.01 0.08 -0.10 -0.55 8.40 7.85 2qtyB1 ALA 33 HA 0.03 0.09 0.30 -0.75 4.34 4.02 2qtyB1 ALA 33 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2qtyB1 SER 34 H -0.00 0.05 -0.39 -0.55 8.46 7.57 2qtyB1 SER 34 HA 0.06 0.06 0.38 -0.75 4.49 4.24 2qtyB1 SER 34 HB2 0.04 -0.09 0.10 -0.04 3.95 3.96 2qtyB1 SER 34 HB3 -0.08 0.16 0.11 -0.04 3.93 4.08 2qtyB1 VAL 35 H -0.09 0.43 -0.07 -0.55 8.24 7.95 2qtyB1 VAL 35 HA 0.06 0.06 0.38 -0.75 4.13 3.87 2qtyB1 VAL 35 HB -0.09 0.05 0.10 -0.04 2.12 2.15 2qtyB1 VAL 35 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.89 2qtyB1 VAL 35 HG23 -0.41 0.06 -0.11 -0.04 0.95 0.45 2qtyB1 LEU 36 H 0.00 0.58 -0.16 -0.55 8.37 8.24 2qtyB1 LEU 36 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 2qtyB1 LEU 36 HB2 0.06 0.06 0.10 -0.04 1.64 1.82 2qtyB1 LEU 36 HB3 0.13 -0.03 0.02 -0.04 1.64 1.72 2qtyB1 LEU 36 HG -0.01 0.13 0.04 -0.04 1.64 1.76 2qtyB1 LEU 36 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.92 2qtyB1 LEU 36 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 2qtyB1 SER 37 H 0.06 0.56 -0.06 -0.55 8.46 8.47 2qtyB1 SER 37 HA 0.06 0.02 0.58 -0.75 4.49 4.40 2qtyB1 SER 37 HB2 0.07 0.07 0.11 -0.04 3.95 4.16 2qtyB1 SER 37 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 2qtyB1 HIS 38 H 0.15 0.50 -0.24 -0.55 8.41 8.27 2qtyB1 HIS 38 HA -0.04 0.02 0.40 -0.75 4.63 4.26 2qtyB1 HIS 38 HB2 0.14 0.03 0.14 -0.04 3.26 3.53 2qtyB1 HIS 38 HB3 -0.00 0.11 0.21 -0.04 3.20 3.47 2qtyB1 HIS 38 HD2 0.02 0.03 0.04 -0.04 6.97 7.01 2qtyB1 HIS 38 HE1 -0.13 -0.01 0.01 -0.04 7.75 7.57 2qtyB1 VAL 39 H -0.09 0.53 -0.00 -0.55 8.24 8.13 2qtyB1 VAL 39 HA -0.67 0.05 0.35 -0.75 4.13 3.12 2qtyB1 VAL 39 HB -1.12 -0.07 0.04 -0.04 2.12 0.93 2qtyB1 VAL 39 HG13 -0.64 0.01 -0.01 -0.04 0.97 0.30 2qtyB1 VAL 39 HG23 -0.04 0.03 0.05 -0.04 0.95 0.96 2qtyB1 GLU 40 H 0.00 0.59 -0.15 -0.55 8.60 8.50 2qtyB1 GLU 40 HA 0.12 -0.05 0.40 -0.75 4.29 4.00 2qtyB1 GLU 40 HB2 0.05 0.10 0.15 -0.04 2.09 2.35 2qtyB1 GLU 40 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 2qtyB1 GLU 40 HG2 0.16 -0.09 0.03 -0.04 2.34 2.40 2qtyB1 GLU 40 HG3 0.16 0.24 0.10 -0.04 2.34 2.80 2qtyB1 SER 41 H -0.06 0.43 -0.49 -0.55 8.46 7.79 2qtyB1 SER 41 HA -0.01 0.01 0.52 -0.75 4.49 4.25 2qtyB1 SER 41 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.91 2qtyB1 SER 41 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 2qtyB1 LEU 42 H -0.16 0.42 -0.38 -0.55 8.37 7.71 2qtyB1 LEU 42 HA -0.09 0.10 0.56 -0.75 4.35 4.17 2qtyB1 LEU 42 HB2 -0.20 0.01 0.01 -0.04 1.64 1.42 2qtyB1 LEU 42 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 2qtyB1 LEU 42 HG -0.48 0.12 0.13 -0.04 1.64 1.38 2qtyB1 LEU 42 HD13 -0.75 -0.04 0.03 -0.04 0.93 0.13 2qtyB1 LEU 42 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 2qtyB1 GLU 43 H 0.04 0.33 -0.26 -0.55 8.60 8.17 2qtyB1 GLU 43 HA 0.10 -0.06 0.30 -0.75 4.29 3.88 2qtyB1 GLU 43 HB2 0.07 0.08 0.00 -0.04 2.09 2.20 2qtyB1 GLU 43 HB3 0.08 -0.04 0.04 -0.04 1.99 2.04 2qtyB1 GLU 43 HG2 0.15 0.11 0.15 -0.04 2.34 2.71 2qtyB1 GLU 43 HG3 0.15 -0.06 0.04 -0.04 2.34 2.42 2qtyB1 PRO 44 HA 0.01 0.22 0.45 -0.51 4.44 4.61 2qtyB1 PRO 44 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 2qtyB1 PRO 44 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2qtyB1 PRO 44 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 2qtyB1 PRO 44 HG3 0.02 0.09 0.04 -0.04 2.03 2.14 2qtyB1 PRO 44 HD2 0.04 0.04 0.15 -0.04 3.68 3.86 2qtyB1 PRO 44 HD3 0.05 0.10 0.20 -0.04 3.65 3.95 2qtyB1 GLU 55 HA -0.00 -0.13 0.21 -0.75 4.29 3.61 2qtyB1 GLU 55 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 2qtyB1 GLU 55 HB3 0.02 0.17 0.01 -0.04 1.99 2.15 2qtyB1 GLU 55 HG2 0.08 -0.05 0.07 -0.04 2.34 2.41 2qtyB1 GLU 55 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 2qtyB1 THR 56 H -0.18 -0.02 0.10 -0.55 8.28 7.63 2qtyB1 THR 56 HA -0.14 0.25 0.86 -0.75 4.39 4.61 2qtyB1 THR 56 HB -0.17 0.16 0.02 -0.04 4.32 4.28 2qtyB1 THR 56 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 2qtyB1 LEU 57 H -0.16 0.78 0.32 -0.55 8.37 8.76 2qtyB1 LEU 57 HA -0.11 0.10 0.70 -0.75 4.35 4.28 2qtyB1 LEU 57 HB2 -0.07 -0.09 0.10 -0.04 1.64 1.53 2qtyB1 LEU 57 HB3 -0.03 0.10 -0.04 -0.04 1.64 1.63 2qtyB1 LEU 57 HG -0.14 0.08 -0.00 -0.04 1.64 1.53 2qtyB1 LEU 57 HD13 -0.17 -0.01 -0.21 -0.04 0.93 0.50 2qtyB1 LEU 57 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.69 2qtyB1 TYR 58 H 0.08 0.19 0.22 -0.55 8.29 8.23 2qtyB1 TYR 58 HA -0.06 -0.00 0.67 -0.75 4.56 4.41 2qtyB1 TYR 58 HB2 -0.07 0.02 0.11 -0.04 3.06 3.08 2qtyB1 TYR 58 HB3 -0.17 0.03 0.07 -0.04 2.98 2.87 2qtyB1 TYR 58 HD2 -0.09 -0.02 0.06 -0.04 7.15 7.06 2qtyB1 TYR 58 HE2 -0.03 -0.00 0.01 -0.04 6.85 6.79 2qtyB1 TYR 59 H -0.22 0.07 0.18 -0.55 8.29 7.77 2qtyB1 TYR 59 HA 0.05 0.15 0.52 -0.75 4.56 4.53 2qtyB1 TYR 59 HB2 0.04 -0.19 0.16 -0.04 3.06 3.03 2qtyB1 TYR 59 HB3 0.05 0.11 0.08 -0.04 2.98 3.19 2qtyB1 TYR 59 HD2 0.05 0.18 -0.16 -0.04 7.15 7.18 2qtyB1 TYR 59 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.73 2qtyB1 THR 60 H 0.22 -0.04 0.15 -0.55 8.28 8.06 2qtyB1 THR 60 HA 0.05 0.45 1.02 -0.75 4.39 5.16 2qtyB1 THR 60 HB -0.02 0.26 0.29 -0.04 4.32 4.81 2qtyB1 THR 60 HG23 0.03 0.05 -0.09 -0.04 1.22 1.17 2qtyB1 ASP 61 H -0.16 0.42 -0.08 -0.55 8.40 8.03 2qtyB1 ASP 61 HA -0.34 0.11 0.39 -0.75 4.63 4.04 2qtyB1 ASP 61 HB2 -0.56 -0.00 -0.10 -0.04 2.71 2.00 2qtyB1 ASP 61 HB3 -0.96 0.00 -0.27 -0.04 2.70 1.43 2qtyB1 ASP 62 H -0.04 0.12 -0.33 -0.55 8.40 7.60 2qtyB1 ASP 62 HA -0.02 0.06 0.27 -0.75 4.63 4.18 2qtyB1 ASP 62 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 2qtyB1 ASP 62 HB3 -0.00 0.17 -0.04 -0.04 2.70 2.78 2qtyB1 THR 63 H 0.01 0.10 -0.20 -0.55 8.28 7.64 2qtyB1 THR 63 HA -0.08 0.11 0.43 -0.75 4.39 4.09 2qtyB1 THR 63 HB -0.16 0.03 0.11 -0.04 4.32 4.26 2qtyB1 THR 63 HG23 -0.53 0.03 -0.12 -0.04 1.22 0.55 2qtyB1 ALA 64 H 0.01 0.52 -0.06 -0.55 8.40 8.33 2qtyB1 ALA 64 HA -0.03 0.05 0.41 -0.75 4.34 4.01 2qtyB1 ALA 64 HB3 0.18 0.02 0.00 -0.04 1.41 1.57 2qtyB1 MET 65 H 0.02 0.64 -0.29 -0.55 8.47 8.29 2qtyB1 MET 65 HA 0.10 0.05 0.44 -0.75 4.52 4.37 2qtyB1 MET 65 HB2 -0.03 0.06 0.01 -0.04 2.15 2.15 2qtyB1 MET 65 HB3 -0.21 -0.03 -0.03 -0.04 2.03 1.72 2qtyB1 MET 65 HG2 0.14 -0.01 -0.06 -0.04 2.63 2.67 2qtyB1 MET 65 HG3 0.11 0.18 0.00 -0.04 2.56 2.81 2qtyB1 MET 65 HE3 -0.65 0.01 -0.06 -0.04 2.10 1.35 2qtyB1 THR 66 H 0.00 0.49 -0.10 -0.55 8.28 8.13 2qtyB1 THR 66 HA 0.06 0.10 0.62 -0.75 4.39 4.41 2qtyB1 THR 66 HB -0.03 0.06 0.21 -0.04 4.32 4.52 2qtyB1 THR 66 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.08 2qtyB1 ARG 67 H -0.02 0.71 -0.13 -0.55 8.46 8.47 2qtyB1 ARG 67 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 2qtyB1 ARG 67 HB2 -0.03 0.14 0.13 -0.04 1.90 2.10 2qtyB1 ARG 67 HB3 -0.00 -0.04 -0.03 -0.04 1.80 1.69 2qtyB1 ARG 67 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.50 2qtyB1 ARG 67 HG3 -0.13 0.13 0.04 -0.04 1.67 1.67 2qtyB1 ARG 67 HD2 -0.24 0.01 -0.08 -0.04 3.22 2.86 2qtyB1 ARG 67 HD3 -0.07 -0.03 -0.06 -0.04 3.22 3.02 2qtyB1 ALA 68 H 0.11 0.51 -0.14 -0.55 8.40 8.34 2qtyB1 ALA 68 HA 0.09 0.01 0.41 -0.75 4.34 4.09 2qtyB1 ALA 68 HB3 0.26 0.01 0.00 -0.04 1.41 1.65 2qtyB1 LEU 69 H 0.26 0.63 -0.21 -0.55 8.37 8.50 2qtyB1 LEU 69 HA 0.12 -0.03 0.40 -0.75 4.35 4.09 2qtyB1 LEU 69 HB2 0.43 0.04 0.11 -0.04 1.64 2.17 2qtyB1 LEU 69 HB3 0.17 0.14 0.20 -0.04 1.64 2.11 2qtyB1 LEU 69 HG 0.21 -0.08 -0.02 -0.04 1.64 1.71 2qtyB1 LEU 69 HD13 0.23 0.07 -0.08 -0.04 0.93 1.12 2qtyB1 LEU 69 HD23 0.10 -0.02 -0.26 -0.04 0.89 0.66 2qtyB1 VAL 70 H 0.09 0.66 -0.04 -0.55 8.24 8.39 2qtyB1 VAL 70 HA 0.07 -0.01 0.48 -0.75 4.13 3.92 2qtyB1 VAL 70 HB 0.05 0.09 0.11 -0.04 2.12 2.33 2qtyB1 VAL 70 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 2qtyB1 VAL 70 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 2qtyB1 GLN 71 H 0.06 0.77 -0.11 -0.55 8.47 8.64 2qtyB1 GLN 71 HA 0.04 -0.01 0.38 -0.75 4.36 4.01 2qtyB1 GLN 71 HB2 0.03 0.11 0.16 -0.04 2.15 2.41 2qtyB1 GLN 71 HB3 0.02 -0.05 0.00 -0.04 2.02 1.95 2qtyB1 GLN 71 HG2 0.04 0.21 0.05 -0.04 2.40 2.66 2qtyB1 GLN 71 HG3 0.04 -0.07 -0.10 -0.04 2.39 2.21 2qtyB1 GLN 71 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2qtyB1 GLN 71 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.60 2qtyB1 SER 72 H 0.01 0.52 -0.27 -0.55 8.46 8.17 2qtyB1 SER 72 HA -0.04 0.01 0.42 -0.75 4.49 4.13 2qtyB1 SER 72 HB2 -0.12 0.07 0.07 -0.04 3.95 3.93 2qtyB1 SER 72 HB3 -0.06 0.11 0.13 -0.04 3.93 4.07 2qtyB1 LEU 73 H 0.05 0.48 -0.06 -0.55 8.37 8.29 2qtyB1 LEU 73 HA 0.10 0.13 0.40 -0.75 4.35 4.23 2qtyB1 LEU 73 HB2 0.11 0.12 0.12 -0.04 1.64 1.94 2qtyB1 LEU 73 HB3 0.12 -0.00 -0.10 -0.04 1.64 1.61 2qtyB1 LEU 73 HG 0.07 0.14 0.01 -0.04 1.64 1.82 2qtyB1 LEU 73 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.59 2qtyB1 LEU 73 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70 2qtyB1 LEU 74 H 0.10 0.55 -0.22 -0.55 8.37 8.25 2qtyB1 LEU 74 HA 0.07 0.07 0.41 -0.75 4.35 4.14 2qtyB1 LEU 74 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 2qtyB1 LEU 74 HB3 0.03 -0.03 -0.04 -0.04 1.64 1.56 2qtyB1 LEU 74 HG 0.15 0.05 -0.05 -0.04 1.64 1.75 2qtyB1 LEU 74 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 2qtyB1 LEU 74 HD23 0.09 -0.01 -0.22 -0.04 0.89 0.71 2qtyB1 ALA 75 H 0.02 0.51 -0.12 -0.55 8.40 8.27 2qtyB1 ALA 75 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2qtyB1 ALA 75 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2qtyB1 LYS 76 H 0.01 0.47 -0.16 -0.55 8.42 8.19 2qtyB1 LYS 76 HA -0.02 0.12 0.68 -0.75 4.32 4.35 2qtyB1 LYS 76 HB2 -0.02 0.20 0.05 -0.04 1.87 2.07 2qtyB1 LYS 76 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.65 2qtyB1 LYS 76 HG2 -0.05 0.06 0.01 -0.04 1.46 1.44 2qtyB1 LYS 76 HG3 -0.08 -0.17 -0.02 -0.04 1.46 1.14 2qtyB1 LYS 76 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2qtyB1 LYS 76 HD3 -0.03 0.08 -0.42 -0.04 1.68 1.27 2qtyB1 LYS 76 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.86 2qtyB1 LYS 76 HE3 -0.05 -0.13 -0.02 -0.04 2.99 2.74 2qtyB1 GLU 77 H 0.02 0.20 -0.37 -0.55 8.60 7.91 2qtyB1 GLU 77 HA -0.05 0.09 0.32 -0.75 4.29 3.89 2qtyB1 GLU 77 HB2 -0.06 0.07 0.07 -0.04 2.09 2.13 2qtyB1 GLU 77 HB3 -0.20 -0.02 0.21 -0.04 1.99 1.94 2qtyB1 GLU 77 HG2 -0.17 0.08 0.05 -0.04 2.34 2.26 2qtyB1 GLU 77 HG3 -0.08 0.02 -0.25 -0.04 2.34 1.99 2qtyB1 ALA 78 H 0.15 0.30 -0.12 -0.55 8.40 8.18 2qtyB1 ALA 78 HA 0.17 0.04 0.48 -0.75 4.34 4.27 2qtyB1 ALA 78 HB3 0.06 0.04 -0.18 -0.04 1.41 1.29 2qtyB1 PHE 79 H 0.01 0.13 0.07 -0.55 8.34 8.00 2qtyB1 PHE 79 HA -0.09 0.08 0.70 -0.75 4.62 4.57 2qtyB1 PHE 79 HB2 -0.56 0.04 0.07 -0.04 3.15 2.65 2qtyB1 PHE 79 HB3 -0.73 0.00 0.10 -0.04 3.06 2.39 2qtyB1 PHE 79 HD2 0.09 0.03 -0.09 -0.04 7.28 7.27 2qtyB1 PHE 79 HE2 0.12 0.01 -0.11 -0.04 7.38 7.36 2qtyB1 PHE 79 HZ 0.13 0.08 -0.29 -0.04 7.32 7.21 2qtyB1 ASP 80 H -0.60 0.25 0.01 -0.55 8.40 7.51 2qtyB1 ASP 80 HA -0.33 0.12 0.65 -0.75 4.63 4.31 2qtyB1 ASP 80 HB2 -0.14 0.20 -0.17 -0.04 2.71 2.56 2qtyB1 ASP 80 HB3 -0.21 0.04 0.08 -0.04 2.70 2.56 2qtyB1 GLU 81 H -0.38 0.24 0.05 -0.55 8.60 7.96 2qtyB1 GLU 81 HA -0.54 0.10 0.20 -0.75 4.29 3.30 2qtyB1 GLU 81 HB2 -0.22 0.05 -0.02 -0.04 2.09 1.86 2qtyB1 GLU 81 HB3 0.20 0.05 0.01 -0.04 1.99 2.21 2qtyB1 GLU 81 HG2 -0.10 -0.15 0.15 -0.04 2.34 2.19 2qtyB1 GLU 81 HG3 -0.07 0.02 -0.04 -0.04 2.34 2.20 2qtyB1 VAL 82 H -0.24 0.08 -0.11 -0.55 8.24 7.43 2qtyB1 VAL 82 HA -0.41 0.11 0.40 -0.75 4.13 3.47 2qtyB1 VAL 82 HB -0.16 -0.04 0.10 -0.04 2.12 1.98 2qtyB1 VAL 82 HG13 -0.25 0.04 -0.09 -0.04 0.97 0.64 2qtyB1 VAL 82 HG23 -0.12 0.01 0.05 -0.04 0.95 0.84 2qtyB1 ASP 83 H -0.22 0.04 -0.19 -0.55 8.40 7.48 2qtyB1 ASP 83 HA -0.09 0.09 0.39 -0.75 4.63 4.26 2qtyB1 ASP 83 HB2 -0.12 -0.01 0.08 -0.04 2.71 2.62 2qtyB1 ASP 83 HB3 -0.19 0.08 0.10 -0.04 2.70 2.65 2qtyB1 MET 84 H -0.33 0.46 -0.19 -0.55 8.47 7.86 2qtyB1 MET 84 HA -0.37 0.06 0.27 -0.75 4.52 3.72 2qtyB1 MET 84 HB2 -0.33 0.03 0.10 -0.04 2.15 1.91 2qtyB1 MET 84 HB3 -0.37 0.03 0.09 -0.04 2.03 1.74 2qtyB1 MET 84 HG2 -1.28 -0.00 -0.18 -0.04 2.63 1.12 2qtyB1 MET 84 HG3 -0.49 0.02 0.01 -0.04 2.56 2.06 2qtyB1 MET 84 HE3 0.12 0.01 0.00 -0.04 2.10 2.19 2qtyB1 ALA 85 H -0.36 0.50 -0.09 -0.55 8.40 7.90 2qtyB1 ALA 85 HA -0.11 -0.01 0.43 -0.75 4.34 3.89 2qtyB1 ALA 85 HB3 -0.22 0.03 0.16 -0.04 1.41 1.33 2qtyB1 HIS 86 H -0.28 0.59 -0.14 -0.55 8.41 8.03 2qtyB1 HIS 86 HA -0.02 0.05 0.34 -0.75 4.63 4.24 2qtyB1 HIS 86 HB2 -0.08 0.11 0.14 -0.04 3.26 3.40 2qtyB1 HIS 86 HB3 -0.04 -0.05 -0.00 -0.04 3.20 3.06 2qtyB1 HIS 86 HD2 -0.05 -0.07 -0.08 -0.04 6.97 6.72 2qtyB1 HIS 86 HE1 -0.02 0.13 0.02 -0.04 7.75 7.83 2qtyB1 ARG 87 H -0.09 0.58 -0.15 -0.55 8.46 8.25 2qtyB1 ARG 87 HA 0.01 0.01 0.52 -0.75 4.34 4.12 2qtyB1 ARG 87 HB2 -0.17 0.09 0.14 -0.04 1.90 1.92 2qtyB1 ARG 87 HB3 -0.01 -0.08 -0.01 -0.04 1.80 1.67 2qtyB1 ARG 87 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.57 2qtyB1 ARG 87 HG3 -0.04 0.11 0.03 -0.04 1.67 1.72 2qtyB1 ARG 87 HD2 -0.09 -0.05 -0.12 -0.04 3.22 2.92 2qtyB1 ARG 87 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2qtyB1 PHE 88 H -0.12 0.69 -0.08 -0.55 8.34 8.29 2qtyB1 PHE 88 HA -0.07 -0.03 0.42 -0.75 4.62 4.19 2qtyB1 PHE 88 HB2 0.04 0.23 0.18 -0.04 3.15 3.55 2qtyB1 PHE 88 HB3 -0.02 -0.11 -0.05 -0.04 3.06 2.84 2qtyB1 PHE 88 HD2 0.10 -0.03 -0.07 -0.04 7.28 7.24 2qtyB1 PHE 88 HE2 0.11 0.04 -0.06 -0.04 7.38 7.43 2qtyB1 PHE 88 HZ 0.12 -0.02 -0.06 -0.04 7.32 7.32 2qtyB1 ALA 89 H 0.08 0.57 -0.14 -0.55 8.40 8.37 2qtyB1 ALA 89 HA -0.30 -0.07 0.34 -0.75 4.34 3.56 2qtyB1 ALA 89 HB3 0.11 0.05 0.05 -0.04 1.41 1.58 2qtyB1 GLN 90 H 0.01 0.59 -0.19 -0.55 8.47 8.33 2qtyB1 GLN 90 HA -0.02 0.04 0.46 -0.75 4.36 4.09 2qtyB1 GLN 90 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 2qtyB1 GLN 90 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 2qtyB1 GLN 90 HG2 -0.00 0.15 0.05 -0.04 2.40 2.56 2qtyB1 GLN 90 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.26 2qtyB1 GLN 90 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 2qtyB1 GLN 90 HE22 -0.06 0.04 -0.03 -0.04 7.69 7.60 2qtyB1 GLU 91 H -0.01 0.55 -0.21 -0.55 8.60 8.38 2qtyB1 GLU 91 HA 0.02 0.02 0.42 -0.75 4.29 4.00 2qtyB1 GLU 91 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 2qtyB1 GLU 91 HB3 0.06 0.13 0.16 -0.04 1.99 2.29 2qtyB1 GLU 91 HG2 0.15 0.01 -0.11 -0.04 2.34 2.35 2qtyB1 GLU 91 HG3 0.19 -0.01 -0.36 -0.04 2.34 2.12 2qtyB1 TYR 92 H -0.16 0.51 -0.21 -0.55 8.29 7.88 2qtyB1 TYR 92 HA -0.20 0.03 0.33 -0.75 4.56 3.97 2qtyB1 TYR 92 HB2 -1.09 -0.09 0.04 -0.04 3.06 1.88 2qtyB1 TYR 92 HB3 -0.62 0.15 0.10 -0.04 2.98 2.57 2qtyB1 TYR 92 HD2 -0.39 0.03 -0.06 -0.04 7.15 6.69 2qtyB1 TYR 92 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 2qtyB1 LYS 93 H -0.09 0.52 -0.19 -0.55 8.42 8.10 2qtyB1 LYS 93 HA -0.35 -0.03 0.36 -0.75 4.32 3.55 2qtyB1 LYS 93 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.90 2qtyB1 LYS 93 HB3 -0.06 0.10 0.17 -0.04 1.79 1.96 2qtyB1 LYS 93 HG2 -0.06 0.02 -0.29 -0.04 1.46 1.09 2qtyB1 LYS 93 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.29 2qtyB1 LYS 93 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2qtyB1 LYS 93 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2qtyB1 LYS 93 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2qtyB1 LYS 93 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2qtyB1 LYS 94 H -0.09 0.51 -0.32 -0.55 8.42 7.97 2qtyB1 LYS 94 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2qtyB1 LYS 94 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 2qtyB1 LYS 94 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 2qtyB1 LYS 94 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.26 2qtyB1 LYS 94 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 2qtyB1 LYS 94 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 2qtyB1 LYS 94 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 2qtyB1 LYS 94 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2qtyB1 LYS 94 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2qtyB1 ASP 95 H -0.05 0.56 -0.27 -0.55 8.40 8.08 2qtyB1 ASP 95 HA -0.02 0.12 0.79 -0.75 4.63 4.76 2qtyB1 ASP 95 HB2 0.04 0.01 -0.19 -0.04 2.71 2.53 2qtyB1 ASP 95 HB3 0.11 0.01 0.15 -0.04 2.70 2.92 2qtyB1 PRO 96 HA -0.04 0.05 0.52 -0.51 4.44 4.46 2qtyB1 PRO 96 HB2 -0.08 -0.09 -0.01 -0.04 2.28 2.06 2qtyB1 PRO 96 HB3 -0.86 0.12 0.08 -0.04 2.02 1.33 2qtyB1 PRO 96 HG2 -0.08 -0.06 0.01 -0.04 2.03 1.86 2qtyB1 PRO 96 HG3 -0.20 0.09 0.03 -0.04 2.03 1.91 2qtyB1 PRO 96 HD2 -0.07 0.04 0.07 -0.04 3.68 3.68 2qtyB1 PRO 96 HD3 -0.18 0.38 -0.41 -0.04 3.65 3.41 2qtyB1 ASP 97 H 0.05 0.19 -0.24 -0.55 8.40 7.84 2qtyB1 ASP 97 HA 0.12 0.14 0.60 -0.75 4.63 4.74 2qtyB1 ASP 97 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 2qtyB1 ASP 97 HB3 0.01 0.01 0.17 -0.04 2.70 2.86 2qtyB1 ARG 98 H 0.21 0.26 -0.48 -0.55 8.46 7.90 2qtyB1 ARG 98 HA -0.01 0.21 0.34 -0.75 4.34 4.13 2qtyB1 ARG 98 HB2 -0.06 0.03 -0.05 -0.04 1.90 1.79 2qtyB1 ARG 98 HB3 -0.05 -0.23 -0.18 -0.04 1.80 1.30 2qtyB1 ARG 98 HG2 0.07 -0.01 -0.12 -0.04 1.67 1.57 2qtyB1 ARG 98 HG3 0.16 0.04 -0.08 -0.04 1.67 1.75 2qtyB1 ARG 98 HD2 0.03 -0.05 -0.19 -0.04 3.22 2.97 2qtyB1 ARG 98 HD3 -0.08 0.08 -0.04 -0.04 3.22 3.14 2qtyB1 GLY 99 H 0.10 0.12 -0.34 -0.55 8.43 7.76 2qtyB1 GLY 99 HA2 0.05 0.11 0.24 -0.51 4.01 3.90 2qtyB1 GLY 99 HA3 -0.01 0.15 0.85 -0.51 4.01 4.49 2qtyB1 TYR 100 H 0.26 0.10 0.05 -0.55 8.29 8.15 2qtyB1 TYR 100 HA 0.09 -0.02 0.47 -0.75 4.56 4.34 2qtyB1 TYR 100 HB2 0.16 0.10 0.07 -0.04 3.06 3.36 2qtyB1 TYR 100 HB3 0.07 0.02 -0.02 -0.04 2.98 3.01 2qtyB1 TYR 100 HD2 0.27 0.04 0.02 -0.04 7.15 7.44 2qtyB1 TYR 100 HE2 0.20 0.16 -0.01 -0.04 6.85 7.16 2qtyB1 GLY 101 H 0.14 0.04 0.15 -0.55 8.43 8.22 2qtyB1 GLY 101 HA2 0.05 0.16 0.54 -0.51 4.01 4.25 2qtyB1 GLY 101 HA3 0.05 -0.08 0.35 -0.51 4.01 3.82 2qtyB1 ALA 102 H 0.02 0.19 0.18 -0.55 8.40 8.24 2qtyB1 ALA 102 HA -0.01 0.17 0.34 -0.75 4.34 4.08 2qtyB1 ALA 102 HB3 0.00 0.04 0.12 -0.04 1.41 1.52 2qtyB1 GLY 103 H -0.00 -0.01 -0.23 -0.55 8.43 7.64 2qtyB1 GLY 103 HA2 -0.13 0.13 0.31 -0.51 4.01 3.81 2qtyB1 GLY 103 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 2qtyB1 VAL 104 H -0.13 0.08 -0.15 -0.55 8.24 7.49 2qtyB1 VAL 104 HA -0.34 0.10 0.32 -0.75 4.13 3.46 2qtyB1 VAL 104 HB -0.15 -0.09 0.07 -0.04 2.12 1.91 2qtyB1 VAL 104 HG13 -0.16 0.04 -0.04 -0.04 0.97 0.77 2qtyB1 VAL 104 HG23 -0.64 0.03 0.02 -0.04 0.95 0.31 2qtyB1 ILE 105 H -0.27 0.31 -0.38 -0.55 8.25 7.36 2qtyB1 ILE 105 HA -0.68 0.03 0.35 -0.75 4.18 3.12 2qtyB1 ILE 105 HB -0.16 0.12 0.07 -0.04 1.89 1.88 2qtyB1 ILE 105 HG12 -0.60 0.00 -0.01 -0.04 1.49 0.84 2qtyB1 ILE 105 HG13 -0.19 0.01 -0.06 -0.04 1.21 0.93 2qtyB1 ILE 105 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 2qtyB1 ILE 105 HD13 0.10 0.00 -0.07 -0.04 0.88 0.87 2qtyB1 THR 106 H -0.21 0.28 -0.17 -0.55 8.28 7.62 2qtyB1 THR 106 HA -0.11 0.05 0.51 -0.75 4.39 4.09 2qtyB1 THR 106 HB -0.13 -0.01 0.03 -0.04 4.32 4.17 2qtyB1 THR 106 HG23 -0.14 0.01 0.08 -0.04 1.22 1.14 2qtyB1 VAL 107 H -0.29 0.23 -0.24 -0.55 8.24 7.39 2qtyB1 VAL 107 HA -0.08 0.00 0.44 -0.75 4.13 3.74 2qtyB1 VAL 107 HB -0.36 0.12 0.20 -0.04 2.12 2.05 2qtyB1 VAL 107 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 2qtyB1 VAL 107 HG23 -0.14 -0.01 -0.07 -0.04 0.95 0.68 2qtyB1 PHE 108 H -0.44 0.40 -0.04 -0.55 8.34 7.71 2qtyB1 PHE 108 HA -0.01 0.03 0.36 -0.75 4.62 4.25 2qtyB1 PHE 108 HB2 -0.42 0.10 0.12 -0.04 3.15 2.90 2qtyB1 PHE 108 HB3 -0.02 0.03 0.03 -0.04 3.06 3.06 2qtyB1 PHE 108 HD2 -0.69 0.02 -0.08 -0.04 7.28 6.49 2qtyB1 PHE 108 HE2 -0.45 -0.03 -0.10 -0.04 7.38 6.76 2qtyB1 PHE 108 HZ -0.03 -0.06 -0.09 -0.04 7.32 7.11 2qtyB1 LYS 109 H -0.00 0.58 -0.13 -0.55 8.42 8.31 2qtyB1 LYS 109 HA 0.11 0.04 0.35 -0.75 4.32 4.06 2qtyB1 LYS 109 HB2 -0.01 0.07 0.15 -0.04 1.87 2.03 2qtyB1 LYS 109 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 2qtyB1 LYS 109 HG2 0.12 -0.00 0.00 -0.04 1.46 1.54 2qtyB1 LYS 109 HG3 0.05 0.08 0.02 -0.04 1.46 1.57 2qtyB1 LYS 109 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 2qtyB1 LYS 109 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2qtyB1 LYS 109 HE2 0.13 0.01 -0.06 -0.04 2.99 3.03 2qtyB1 LYS 109 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.86 2qtyB1 LYS 110 H 0.01 0.41 -0.25 -0.55 8.42 8.03 2qtyB1 LYS 110 HA 0.02 0.01 0.52 -0.75 4.32 4.12 2qtyB1 LYS 110 HB2 0.00 0.13 0.24 -0.04 1.87 2.20 2qtyB1 LYS 110 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 2qtyB1 LYS 110 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 2qtyB1 LYS 110 HG3 -0.02 0.09 0.06 -0.04 1.46 1.54 2qtyB1 LYS 110 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.58 2qtyB1 LYS 110 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 2qtyB1 LYS 110 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2qtyB1 LYS 110 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2qtyB1 LEU 111 H 0.08 0.58 0.00 -0.55 8.37 8.49 2qtyB1 LEU 111 HA 0.09 0.02 0.46 -0.75 4.35 4.16 2qtyB1 LEU 111 HB2 0.17 0.05 0.15 -0.04 1.64 1.97 2qtyB1 LEU 111 HB3 0.16 -0.04 0.00 -0.04 1.64 1.72 2qtyB1 LEU 111 HG 0.10 0.10 0.08 -0.04 1.64 1.88 2qtyB1 LEU 111 HD13 0.22 -0.00 -0.04 -0.04 0.93 1.07 2qtyB1 LEU 111 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 2qtyB1 LEU 112 H 0.08 0.40 -0.37 -0.55 8.37 7.94 2qtyB1 LEU 112 HA 0.02 0.02 0.40 -0.75 4.35 4.04 2qtyB1 LEU 112 HB2 0.06 0.15 0.06 -0.04 1.64 1.86 2qtyB1 LEU 112 HB3 0.03 -0.08 0.06 -0.04 1.64 1.60 2qtyB1 LEU 112 HG 0.11 0.14 0.00 -0.04 1.64 1.85 2qtyB1 LEU 112 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.92 2qtyB1 LEU 112 HD23 0.03 0.01 -0.14 -0.04 0.89 0.74 2qtyB1 ASN 113 H 0.03 0.37 -0.49 -0.55 8.53 7.90 2qtyB1 ASN 113 HA 0.01 0.06 0.64 -0.75 4.76 4.72 2qtyB1 ASN 113 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 2qtyB1 ASN 113 HB3 0.02 0.08 0.17 -0.04 2.79 3.02 2qtyB1 ASN 113 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.93 2qtyB1 ASN 113 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2qtyB1 PRO 114 HA -0.04 0.17 0.14 -0.51 4.44 4.20 2qtyB1 PRO 114 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.23 2qtyB1 PRO 114 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 2qtyB1 PRO 114 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 2qtyB1 PRO 114 HG3 -0.02 0.03 0.08 -0.04 2.03 2.09 2qtyB1 PRO 114 HD2 -0.00 0.00 0.22 -0.04 3.68 3.86 2qtyB1 PRO 114 HD3 -0.01 0.29 0.30 -0.04 3.65 4.19 2qtyB1 LYS 115 H 0.00 0.06 -0.34 -0.55 8.42 7.59 2qtyB1 LYS 115 HA 0.01 0.12 0.60 -0.75 4.32 4.30 2qtyB1 LYS 115 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 2qtyB1 LYS 115 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 2qtyB1 LYS 115 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2qtyB1 LYS 115 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 2qtyB1 LYS 115 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2qtyB1 LYS 115 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2qtyB1 LYS 115 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2qtyB1 LYS 115 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2qtyB1 CYS 116 H 0.03 0.83 -0.36 -0.55 8.50 8.45 2qtyB1 CYS 116 HA 0.03 -0.05 0.72 -0.75 4.58 4.53 2qtyB1 CYS 116 HB2 0.04 0.04 0.08 -0.04 2.97 3.09 2qtyB1 CYS 116 HB3 0.06 0.24 0.18 -0.04 2.97 3.41 2qtyB1 ARG 117 H 0.03 0.17 0.08 -0.55 8.46 8.19 2qtyB1 ARG 117 HA 0.04 0.20 0.48 -0.75 4.34 4.31 2qtyB1 ARG 117 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 2qtyB1 ARG 117 HB3 0.03 -0.05 -0.09 -0.04 1.80 1.65 2qtyB1 ARG 117 HG2 0.03 0.00 0.01 -0.04 1.67 1.67 2qtyB1 ARG 117 HG3 0.02 0.08 -0.08 -0.04 1.67 1.65 2qtyB1 ARG 117 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 2qtyB1 ARG 117 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2qtyB1 ASP 118 H 0.04 0.11 -0.00 -0.55 8.40 7.99 2qtyB1 ASP 118 HA 0.05 0.14 0.81 -0.75 4.63 4.88 2qtyB1 ASP 118 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 2qtyB1 ASP 118 HB3 0.06 -0.01 0.20 -0.04 2.70 2.91 2qtyB1 VAL 119 H -0.05 0.25 0.04 -0.55 8.24 7.93 2qtyB1 VAL 119 HA -0.04 0.19 0.22 -0.75 4.13 3.75 2qtyB1 VAL 119 HB -0.22 0.03 0.11 -0.04 2.12 2.01 2qtyB1 VAL 119 HG13 -0.21 0.05 0.00 -0.04 0.97 0.77 2qtyB1 VAL 119 HG23 -0.46 -0.01 -0.18 -0.04 0.95 0.26 2qtyB1 TYR 120 H 0.11 -0.00 -0.44 -0.55 8.29 7.41 2qtyB1 TYR 120 HA 0.06 0.29 0.79 -0.75 4.56 4.95 2qtyB1 TYR 120 HB2 0.03 -0.03 -0.04 -0.04 3.06 2.97 2qtyB1 TYR 120 HB3 0.04 0.03 0.01 -0.04 2.98 3.03 2qtyB1 TYR 120 HD2 0.05 0.07 -0.19 -0.04 7.15 7.04 2qtyB1 TYR 120 HE2 0.09 0.12 -0.07 -0.04 6.85 6.95 2qtyB1 GLU 121 H 0.09 0.45 -0.20 -0.55 8.60 8.40 2qtyB1 GLU 121 HA 0.08 0.00 0.25 -0.75 4.29 3.87 2qtyB1 GLU 121 HB2 0.06 -0.07 0.07 -0.04 2.09 2.12 2qtyB1 GLU 121 HB3 0.05 0.00 0.13 -0.04 1.99 2.13 2qtyB1 GLU 121 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2qtyB1 GLU 121 HG3 0.03 0.00 -0.23 -0.04 2.34 2.10 2qtyB1 PRO 122 HA 0.00 0.06 0.39 -0.51 4.44 4.38 2qtyB1 PRO 122 HB2 0.02 0.08 0.08 -0.04 2.28 2.41 2qtyB1 PRO 122 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2qtyB1 PRO 122 HG2 0.04 0.15 -0.03 -0.04 2.03 2.15 2qtyB1 PRO 122 HG3 0.02 0.03 -0.02 -0.04 2.03 2.03 2qtyB1 PRO 122 HD2 0.04 0.24 -0.27 -0.04 3.68 3.65 2qtyB1 PRO 122 HD3 0.04 0.17 0.09 -0.04 3.65 3.91 2qtyB1 ALA 123 H 0.06 0.30 -0.35 -0.55 8.40 7.86 2qtyB1 ALA 123 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 2qtyB1 ALA 123 HB3 0.10 0.06 -0.33 -0.04 1.41 1.19 2qtyB1 ARG 124 H 0.08 0.37 -0.30 -0.55 8.46 8.06 2qtyB1 ARG 124 HA 0.09 0.01 0.31 -0.75 4.34 3.99 2qtyB1 ARG 124 HB2 0.09 0.13 0.14 -0.04 1.90 2.22 2qtyB1 ARG 124 HB3 0.05 0.02 -0.04 -0.04 1.80 1.79 2qtyB1 ARG 124 HG2 0.06 0.07 0.00 -0.04 1.67 1.76 2qtyB1 ARG 124 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.67 2qtyB1 ARG 124 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 2qtyB1 ARG 124 HD3 0.04 0.00 -0.04 -0.04 3.22 3.19 2qtyB1 ALA 125 H 0.02 0.44 -0.27 -0.55 8.40 8.05 2qtyB1 ALA 125 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2qtyB1 ALA 125 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2qtyB1 GLN 126 H -0.01 0.32 -0.41 -0.55 8.47 7.83 2qtyB1 GLN 126 HA -0.20 0.00 0.25 -0.75 4.36 3.66 2qtyB1 GLN 126 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 2qtyB1 GLN 126 HB3 -0.22 -0.10 -0.01 -0.04 2.02 1.66 2qtyB1 GLN 126 HG2 -0.12 0.18 0.04 -0.04 2.40 2.46 2qtyB1 GLN 126 HG3 -0.10 0.02 0.06 -0.04 2.39 2.32 2qtyB1 GLN 126 HE21 -0.27 0.24 -0.09 -0.04 6.97 6.81 2qtyB1 GLN 126 HE22 -0.17 -0.06 -0.06 -0.04 7.69 7.37 2qtyB1 PHE 127 H -0.55 0.13 0.15 -0.55 8.34 7.52 2qtyB1 PHE 127 HA -0.02 0.04 0.35 -0.75 4.62 4.24 2qtyB1 PHE 127 HB2 -0.02 0.11 -0.25 -0.04 3.15 2.95 2qtyB1 PHE 127 HB3 -0.01 0.08 0.12 -0.04 3.06 3.20 2qtyB1 PHE 127 HD2 -0.07 0.01 -0.28 -0.04 7.28 6.90 2qtyB1 PHE 127 HE2 -0.13 -0.02 0.00 -0.04 7.38 7.18 2qtyB1 PHE 127 HZ -0.13 -0.08 0.02 -0.04 7.32 7.08 2qtyB1 ASN 128 H -0.01 0.09 -0.05 -0.55 8.53 8.02 2qtyB1 ASN 128 HA 0.02 0.04 0.31 -0.75 4.76 4.37 2qtyB1 ASN 128 HB2 0.07 -0.00 -0.37 -0.04 2.88 2.54 2qtyB1 ASN 128 HB3 0.05 0.05 0.25 -0.04 2.79 3.10 2qtyB1 ASN 128 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2qtyB1 ASN 128 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 2qtyB1 GLY 129 H 0.03 0.47 -0.30 -0.55 8.43 8.09 2qtyB1 GLY 129 HA2 0.04 0.14 0.38 -0.51 4.01 4.06 2qtyB1 GLY 129 HA3 0.04 -0.00 0.45 -0.51 4.01 3.99 2qtyB1 LYS 130 H 0.11 0.28 -0.55 -0.55 8.42 7.70 2qtyB1 LYS 130 HA 0.08 0.07 0.65 -0.75 4.32 4.36 2qtyB1 LYS 130 HB2 0.13 0.14 0.08 -0.04 1.87 2.18 2qtyB1 LYS 130 HB3 0.09 -0.14 0.07 -0.04 1.79 1.77 2qtyB1 LYS 130 HG2 0.07 0.16 -0.09 -0.04 1.46 1.55 2qtyB1 LYS 130 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 2qtyB1 LYS 130 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 2qtyB1 LYS 130 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 2qtyB1 LYS 130 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 2qtyB1 LYS 130 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 2qtyB1 GLY 131 H 0.15 0.60 -0.17 -0.55 8.43 8.46 2qtyB1 GLY 131 HA2 0.14 0.16 0.30 -0.51 4.01 4.10 2qtyB1 GLY 131 HA3 0.13 -0.04 0.35 -0.51 4.01 3.93 2qtyB1 SER 132 H 0.08 0.17 0.20 -0.55 8.46 8.37 2qtyB1 SER 132 HA -0.33 0.16 0.70 -0.75 4.49 4.27 2qtyB1 SER 132 HB2 0.16 0.07 0.12 -0.04 3.95 4.26 2qtyB1 SER 132 HB3 -0.34 0.10 0.19 -0.04 3.93 3.84 2qtyB1 TYR 133 H -0.75 0.21 0.14 -0.55 8.29 7.33 2qtyB1 TYR 133 HA 0.10 0.21 0.98 -0.75 4.56 5.09 2qtyB1 TYR 133 HB2 0.14 -0.04 -0.01 -0.04 3.06 3.11 2qtyB1 TYR 133 HB3 0.05 0.02 -0.05 -0.04 2.98 2.96 2qtyB1 TYR 133 HD2 -0.11 -0.04 -0.09 -0.04 7.15 6.86 2qtyB1 TYR 133 HE2 -0.11 0.04 -0.01 -0.04 6.85 6.73 2qtyB1 GLY 134 H -0.03 0.01 -0.10 -0.55 8.43 7.76 2qtyB1 GLY 134 HA2 -0.04 0.14 0.49 -0.51 4.01 4.10 2qtyB1 GLY 134 HA3 0.06 -0.03 0.29 -0.51 4.01 3.82 2qtyB1 ASN 135 H -0.04 0.39 0.19 -0.55 8.53 8.53 2qtyB1 ASN 135 HA -0.09 0.14 0.56 -0.75 4.76 4.62 2qtyB1 ASN 135 HB2 -0.04 -0.02 0.08 -0.04 2.88 2.86 2qtyB1 ASN 135 HB3 -0.04 0.10 -0.09 -0.04 2.79 2.72 2qtyB1 ASN 135 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 2qtyB1 ASN 135 HD22 -0.03 0.11 -0.08 -0.04 7.74 7.70 2qtyB1 GLY 136 H -0.22 0.06 -0.32 -0.55 8.43 7.41 2qtyB1 GLY 136 HA2 -0.08 0.07 0.40 -0.51 4.01 3.89 2qtyB1 GLY 136 HA3 -0.12 0.05 0.19 -0.51 4.01 3.63 2qtyB1 GLY 137 H -0.81 0.15 -0.27 -0.55 8.43 6.96 2qtyB1 GLY 137 HA2 -0.04 0.17 0.52 -0.51 4.01 4.15 2qtyB1 GLY 137 HA3 -0.09 0.08 0.25 -0.51 4.01 3.73 2qtyB1 ALA 138 H -0.12 0.15 -0.31 -0.55 8.40 7.57 2qtyB1 ALA 138 HA -0.03 0.11 0.51 -0.75 4.34 4.18 2qtyB1 ALA 138 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.28 2qtyB1 MET 139 H -0.06 0.35 -0.11 -0.55 8.47 8.10 2qtyB1 MET 139 HA -0.01 0.09 0.21 -0.75 4.52 4.05 2qtyB1 MET 139 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 2qtyB1 MET 139 HB3 -0.04 0.05 0.04 -0.04 2.03 2.04 2qtyB1 MET 139 HG2 -0.04 0.22 0.00 -0.04 2.63 2.77 2qtyB1 MET 139 HG3 -0.02 0.06 -0.33 -0.04 2.56 2.23 2qtyB1 MET 139 HE3 0.01 0.02 -0.22 -0.04 2.10 1.87 2qtyB1 ARG 140 H -0.02 0.16 -0.67 -0.55 8.46 7.38 2qtyB1 ARG 140 HA 0.01 0.19 0.74 -0.75 4.34 4.53 2qtyB1 ARG 140 HB2 0.03 0.02 -0.27 -0.04 1.90 1.65 2qtyB1 ARG 140 HB3 -0.02 -0.04 -0.15 -0.04 1.80 1.55 2qtyB1 ARG 140 HG2 -0.01 0.07 -0.16 -0.04 1.67 1.53 2qtyB1 ARG 140 HG3 0.07 -0.00 -0.40 -0.04 1.67 1.30 2qtyB1 ARG 140 HD2 -0.13 0.01 -0.12 -0.04 3.22 2.94 2qtyB1 ARG 140 HD3 -0.21 -0.05 -0.08 -0.04 3.22 2.85 2qtyB1 VAL 141 H 0.00 0.38 -0.28 -0.55 8.24 7.79 2qtyB1 VAL 141 HA 0.05 0.12 0.24 -0.75 4.13 3.79 2qtyB1 VAL 141 HB 0.01 0.21 0.18 -0.04 2.12 2.48 2qtyB1 VAL 141 HG13 -0.01 0.07 -0.14 -0.04 0.97 0.84 2qtyB1 VAL 141 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 2qtyB1 ALA 142 H 0.00 0.17 -0.32 -0.55 8.40 7.71 2qtyB1 ALA 142 HA -0.02 0.05 0.28 -0.75 4.34 3.89 2qtyB1 ALA 142 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.35 2qtyB1 GLY 143 H 0.01 0.20 -0.30 -0.55 8.43 7.79 2qtyB1 GLY 143 HA2 -0.05 0.06 0.28 -0.51 4.01 3.79 2qtyB1 GLY 143 HA3 0.01 0.07 0.18 -0.51 4.01 3.76 2qtyB1 ILE 144 H 0.02 0.34 -0.27 -0.55 8.25 7.79 2qtyB1 ILE 144 HA 0.06 0.03 0.41 -0.75 4.18 3.92 2qtyB1 ILE 144 HB 0.01 0.14 0.08 -0.04 1.89 2.08 2qtyB1 ILE 144 HG12 0.06 -0.00 0.02 -0.04 1.49 1.52 2qtyB1 ILE 144 HG13 0.03 0.01 -0.10 -0.04 1.21 1.11 2qtyB1 ILE 144 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2qtyB1 ILE 144 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 2qtyB1 SER 145 H -0.02 0.34 -0.18 -0.55 8.46 8.05 2qtyB1 SER 145 HA 0.04 0.11 0.33 -0.75 4.49 4.21 2qtyB1 SER 145 HB2 -0.04 0.08 0.05 -0.04 3.95 4.00 2qtyB1 SER 145 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 2qtyB1 LEU 146 H -0.12 0.17 -0.46 -0.55 8.37 7.41 2qtyB1 LEU 146 HA -0.43 0.12 0.60 -0.75 4.35 3.89 2qtyB1 LEU 146 HB2 -0.20 0.05 0.05 -0.04 1.64 1.50 2qtyB1 LEU 146 HB3 -0.59 -0.05 -0.04 -0.04 1.64 0.93 2qtyB1 LEU 146 HG -0.27 0.09 -0.14 -0.04 1.64 1.27 2qtyB1 LEU 146 HD13 -0.18 -0.04 -0.09 -0.04 0.93 0.58 2qtyB1 LEU 146 HD23 -0.99 0.01 -0.10 -0.04 0.89 -0.23 2qtyB1 ALA 147 H -0.18 0.38 -0.13 -0.55 8.40 7.93 2qtyB1 ALA 147 HA -0.53 0.13 0.58 -0.75 4.34 3.77 2qtyB1 ALA 147 HB3 -1.12 -0.03 -0.02 -0.04 1.41 0.20 2qtyB1 TYR 148 H 0.00 0.45 -0.18 -0.55 8.29 8.01 2qtyB1 TYR 148 HA 0.00 0.14 0.92 -0.75 4.56 4.87 2qtyB1 TYR 148 HB2 -0.00 0.09 -0.03 -0.04 3.06 3.08 2qtyB1 TYR 148 HB3 0.05 -0.18 -0.12 -0.04 2.98 2.69 2qtyB1 TYR 148 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2qtyB1 TYR 148 HE2 -0.20 -0.02 -0.05 -0.04 6.85 6.54 2qtyB1 SER 149 H 0.11 0.17 0.06 -0.55 8.46 8.26 2qtyB1 SER 149 HA 0.18 0.26 0.48 -0.75 4.49 4.66 2qtyB1 SER 149 HB2 0.12 -0.03 0.03 -0.04 3.95 4.04 2qtyB1 SER 149 HB3 0.12 0.12 -0.01 -0.04 3.93 4.12 2qtyB1 SER 150 H 0.14 0.03 -0.06 -0.55 8.46 8.03 2qtyB1 SER 150 HA 0.08 0.18 0.61 -0.75 4.49 4.61 2qtyB1 SER 150 HB2 0.07 0.13 0.09 -0.04 3.95 4.20 2qtyB1 SER 150 HB3 0.10 0.03 0.14 -0.04 3.93 4.16 2qtyB1 VAL 151 H -0.05 0.23 0.18 -0.55 8.24 8.05 2qtyB1 VAL 151 HA -0.53 0.15 0.32 -0.75 4.13 3.31 2qtyB1 VAL 151 HB -0.20 0.13 0.11 -0.04 2.12 2.11 2qtyB1 VAL 151 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 2qtyB1 VAL 151 HG23 -0.51 0.01 -0.02 -0.04 0.95 0.39 2qtyB1 GLN 152 H -0.08 0.11 -0.15 -0.55 8.47 7.80 2qtyB1 GLN 152 HA -0.12 0.09 0.44 -0.75 4.36 4.00 2qtyB1 GLN 152 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.05 2qtyB1 GLN 152 HB3 -0.09 0.04 -0.07 -0.04 2.02 1.86 2qtyB1 GLN 152 HG2 -0.05 0.03 0.02 -0.04 2.40 2.37 2qtyB1 GLN 152 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 2qtyB1 GLN 152 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2qtyB1 GLN 152 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2qtyB1 ASP 153 H -0.06 0.17 -0.34 -0.55 8.40 7.62 2qtyB1 ASP 153 HA -0.30 0.05 0.38 -0.75 4.63 4.02 2qtyB1 ASP 153 HB2 0.13 0.07 0.06 -0.04 2.71 2.93 2qtyB1 ASP 153 HB3 0.04 0.04 -0.05 -0.04 2.70 2.69 2qtyB1 VAL 154 H -0.11 0.63 -0.11 -0.55 8.24 8.10 2qtyB1 VAL 154 HA -0.05 0.06 0.32 -0.75 4.13 3.71 2qtyB1 VAL 154 HB -0.28 0.03 0.03 -0.04 2.12 1.86 2qtyB1 VAL 154 HG13 -0.13 -0.01 -0.37 -0.04 0.97 0.42 2qtyB1 VAL 154 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.74 2qtyB1 GLN 155 H -0.22 0.49 -0.27 -0.55 8.47 7.93 2qtyB1 GLN 155 HA -0.16 -0.00 0.32 -0.75 4.36 3.76 2qtyB1 GLN 155 HB2 -0.19 0.10 0.14 -0.04 2.15 2.16 2qtyB1 GLN 155 HB3 -0.15 -0.06 -0.01 -0.04 2.02 1.75 2qtyB1 GLN 155 HG2 -0.19 -0.06 -0.00 -0.04 2.40 2.10 2qtyB1 GLN 155 HG3 -0.26 0.17 0.08 -0.04 2.39 2.33 2qtyB1 GLN 155 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.88 2qtyB1 GLN 155 HE22 -0.09 -0.05 -0.02 -0.04 7.69 7.50 2qtyB1 LYS 156 H -0.31 0.50 -0.17 -0.55 8.42 7.89 2qtyB1 LYS 156 HA -0.33 -0.01 0.33 -0.75 4.32 3.56 2qtyB1 LYS 156 HB2 -0.40 0.01 0.12 -0.04 1.87 1.55 2qtyB1 LYS 156 HB3 -0.70 0.09 0.21 -0.04 1.79 1.35 2qtyB1 LYS 156 HG2 -1.53 0.01 -0.23 -0.04 1.46 -0.33 2qtyB1 LYS 156 HG3 -0.54 -0.07 -0.04 -0.04 1.46 0.77 2qtyB1 LYS 156 HD2 -0.35 -0.01 -0.01 -0.04 1.69 1.28 2qtyB1 LYS 156 HD3 -0.64 0.01 -0.02 -0.04 1.68 0.99 2qtyB1 LYS 156 HE2 -0.44 0.01 -0.04 -0.04 2.99 2.48 2qtyB1 LYS 156 HE3 -0.29 -0.04 -0.04 -0.04 2.99 2.59 2qtyB1 PHE 157 H -0.48 0.68 -0.10 -0.55 8.34 7.89 2qtyB1 PHE 157 HA -0.62 -0.02 0.52 -0.75 4.62 3.75 2qtyB1 PHE 157 HB2 -0.50 0.15 0.05 -0.04 3.15 2.81 2qtyB1 PHE 157 HB3 -0.54 -0.07 0.02 -0.04 3.06 2.43 2qtyB1 PHE 157 HD2 -1.03 0.02 -0.03 -0.04 7.28 6.19 2qtyB1 PHE 157 HE2 -0.20 0.00 -0.01 -0.04 7.38 7.13 2qtyB1 PHE 157 HZ -0.05 0.03 0.00 -0.04 7.32 7.27 2qtyB1 ALA 158 H -0.13 0.74 -0.06 -0.55 8.40 8.41 2qtyB1 ALA 158 HA -0.04 0.01 0.59 -0.75 4.34 4.13 2qtyB1 ALA 158 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 2qtyB1 ARG 159 H -0.17 0.64 -0.20 -0.55 8.46 8.19 2qtyB1 ARG 159 HA -0.06 -0.02 0.40 -0.75 4.34 3.90 2qtyB1 ARG 159 HB2 -0.18 0.07 0.10 -0.04 1.90 1.85 2qtyB1 ARG 159 HB3 -0.26 0.17 0.17 -0.04 1.80 1.84 2qtyB1 ARG 159 HG2 -0.54 -0.03 -0.17 -0.04 1.67 0.90 2qtyB1 ARG 159 HG3 -0.67 -0.09 -0.03 -0.04 1.67 0.84 2qtyB1 ARG 159 HD2 -0.31 0.04 -0.02 -0.04 3.22 2.88 2qtyB1 ARG 159 HD3 -0.57 -0.04 -0.05 -0.04 3.22 2.53 2qtyB1 LEU 160 H -0.25 0.51 -0.05 -0.55 8.37 8.03 2qtyB1 LEU 160 HA -0.03 0.02 0.22 -0.75 4.35 3.80 2qtyB1 LEU 160 HB2 -0.53 0.05 0.12 -0.04 1.64 1.24 2qtyB1 LEU 160 HB3 0.12 -0.07 -0.05 -0.04 1.64 1.61 2qtyB1 LEU 160 HG -0.24 0.09 0.07 -0.04 1.64 1.52 2qtyB1 LEU 160 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.68 2qtyB1 LEU 160 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2qtyB1 SER 161 H -0.16 0.66 -0.15 -0.55 8.46 8.26 2qtyB1 SER 161 HA 0.37 0.01 0.49 -0.75 4.49 4.61 2qtyB1 SER 161 HB2 0.30 -0.05 0.02 -0.04 3.95 4.18 2qtyB1 SER 161 HB3 0.14 -0.02 0.08 -0.04 3.93 4.09 2qtyB1 ALA 162 H 0.08 0.53 -0.26 -0.55 8.40 8.20 2qtyB1 ALA 162 HA 0.15 -0.03 0.52 -0.75 4.34 4.23 2qtyB1 ALA 162 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 2qtyB1 GLN 163 H 0.16 0.54 -0.19 -0.55 8.47 8.44 2qtyB1 GLN 163 HA 0.25 0.12 -0.00 -0.75 4.36 3.97 2qtyB1 GLN 163 HB2 0.17 0.10 0.03 -0.04 2.15 2.40 2qtyB1 GLN 163 HB3 0.15 -0.07 -0.01 -0.04 2.02 2.05 2qtyB1 GLN 163 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 2qtyB1 GLN 163 HG3 -0.12 0.16 0.03 -0.04 2.39 2.43 2qtyB1 GLN 163 HE21 -0.36 -0.03 -0.05 -0.04 6.97 6.49 2qtyB1 GLN 163 HE22 -0.27 0.04 -0.04 -0.04 7.69 7.38 2qtyB1 LEU 164 H 0.31 0.32 -0.65 -0.55 8.37 7.80 2qtyB1 LEU 164 HA 0.11 0.07 0.56 -0.75 4.35 4.34 2qtyB1 LEU 164 HB2 0.40 0.18 0.01 -0.04 1.64 2.19 2qtyB1 LEU 164 HB3 0.25 -0.04 0.02 -0.04 1.64 1.83 2qtyB1 LEU 164 HG 0.23 0.18 0.06 -0.04 1.64 2.06 2qtyB1 LEU 164 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2qtyB1 LEU 164 HD23 -0.45 -0.03 -0.04 -0.04 0.89 0.32 2qtyB1 THR 165 H 0.26 0.41 -0.21 -0.55 8.28 8.18 2qtyB1 THR 165 HA 0.04 0.15 0.76 -0.75 4.39 4.59 2qtyB1 THR 165 HB -0.01 -0.15 0.03 -0.04 4.32 4.15 2qtyB1 THR 165 HG23 0.17 0.01 -0.22 -0.04 1.22 1.15 2qtyB1 HIS 166 H 0.26 0.49 0.07 -0.55 8.41 8.69 2qtyB1 HIS 166 HA 0.10 -0.03 0.90 -0.75 4.63 4.85 2qtyB1 HIS 166 HB2 0.12 0.15 0.06 -0.04 3.26 3.55 2qtyB1 HIS 166 HB3 0.11 0.01 -0.01 -0.04 3.20 3.27 2qtyB1 HIS 166 HD2 0.02 -0.01 -0.25 -0.04 6.97 6.68 2qtyB1 HIS 166 HE1 -0.02 0.04 -0.13 -0.04 7.75 7.61 2qtyB1 ALA 167 H 0.12 0.06 0.10 -0.55 8.40 8.14 2qtyB1 ALA 167 HA 0.28 0.13 0.38 -0.75 4.34 4.38 2qtyB1 ALA 167 HB3 0.14 0.04 -0.19 -0.04 1.41 1.36 2qtyB1 SER 168 H 0.14 0.08 -0.16 -0.55 8.46 7.98 2qtyB1 SER 168 HA 0.06 0.28 0.66 -0.75 4.49 4.74 2qtyB1 SER 168 HB2 0.13 0.43 -0.14 -0.04 3.95 4.34 2qtyB1 SER 168 HB3 0.16 -0.05 -0.35 -0.04 3.93 3.65 2qtyB1 SER 169 H -0.15 0.27 0.15 -0.55 8.46 8.18 2qtyB1 SER 169 HA -1.98 0.06 0.36 -0.75 4.49 2.18 2qtyB1 SER 169 HB2 -0.27 -0.02 0.07 -0.04 3.95 3.69 2qtyB1 SER 169 HB3 -0.20 0.06 0.06 -0.04 3.93 3.81 2qtyB1 LEU 170 H -0.05 0.15 -0.33 -0.55 8.37 7.59 2qtyB1 LEU 170 HA 0.19 0.07 0.36 -0.75 4.35 4.21 2qtyB1 LEU 170 HB2 0.11 0.01 0.03 -0.04 1.64 1.75 2qtyB1 LEU 170 HB3 0.29 -0.02 0.04 -0.04 1.64 1.91 2qtyB1 LEU 170 HG -0.08 -0.07 -0.09 -0.04 1.64 1.36 2qtyB1 LEU 170 HD13 -0.24 0.04 -0.10 -0.04 0.93 0.59 2qtyB1 LEU 170 HD23 -0.28 0.00 -0.01 -0.04 0.89 0.56 2qtyB1 GLY 171 H 0.09 0.23 -0.28 -0.55 8.43 7.93 2qtyB1 GLY 171 HA2 0.16 0.12 0.62 -0.51 4.01 4.40 2qtyB1 GLY 171 HA3 0.19 0.17 0.31 -0.51 4.01 4.17 2qtyB1 TYR 172 H -0.12 0.55 -0.02 -0.55 8.29 8.14 2qtyB1 TYR 172 HA 0.03 0.03 0.39 -0.75 4.56 4.26 2qtyB1 TYR 172 HB2 0.01 -0.02 0.11 -0.04 3.06 3.12 2qtyB1 TYR 172 HB3 0.08 0.21 0.03 -0.04 2.98 3.25 2qtyB1 TYR 172 HD2 0.03 0.05 -0.27 -0.04 7.15 6.91 2qtyB1 TYR 172 HE2 0.01 0.08 -0.08 -0.04 6.85 6.81 2qtyB1 ASN 173 H -0.18 0.73 -0.06 -0.55 8.53 8.48 2qtyB1 ASN 173 HA 0.01 0.05 0.49 -0.75 4.76 4.57 2qtyB1 ASN 173 HB2 0.03 0.17 0.08 -0.04 2.88 3.12 2qtyB1 ASN 173 HB3 -0.16 -0.06 -0.01 -0.04 2.79 2.52 2qtyB1 ASN 173 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 2qtyB1 ASN 173 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.67 2qtyB1 GLY 174 H -0.04 0.27 -0.59 -0.55 8.43 7.53 2qtyB1 GLY 174 HA2 -0.56 0.03 0.40 -0.51 4.01 3.37 2qtyB1 GLY 174 HA3 -0.01 0.08 0.24 -0.51 4.01 3.82 2qtyB1 ALA 175 H -0.01 0.39 -0.24 -0.55 8.40 7.98 2qtyB1 ALA 175 HA -0.03 -0.03 0.43 -0.75 4.34 3.95 2qtyB1 ALA 175 HB3 0.02 0.04 -0.13 -0.04 1.41 1.29 2qtyB1 ILE 176 H -0.03 0.59 -0.15 -0.55 8.25 8.11 2qtyB1 ILE 176 HA -0.08 0.04 0.47 -0.75 4.18 3.86 2qtyB1 ILE 176 HB -0.07 0.05 0.13 -0.04 1.89 1.96 2qtyB1 ILE 176 HG12 -0.08 0.09 0.06 -0.04 1.49 1.53 2qtyB1 ILE 176 HG13 0.01 0.16 -0.01 -0.04 1.21 1.33 2qtyB1 ILE 176 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 2qtyB1 ILE 176 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.77 2qtyB1 LEU 177 H -0.19 0.59 -0.23 -0.55 8.37 8.00 2qtyB1 LEU 177 HA -0.09 0.01 0.34 -0.75 4.35 3.87 2qtyB1 LEU 177 HB2 -0.27 -0.00 0.06 -0.04 1.64 1.38 2qtyB1 LEU 177 HB3 -0.23 0.10 0.13 -0.04 1.64 1.61 2qtyB1 LEU 177 HG 0.00 0.01 -0.31 -0.04 1.64 1.30 2qtyB1 LEU 177 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2qtyB1 LEU 177 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 2qtyB1 GLN 178 H -0.07 0.55 -0.13 -0.55 8.47 8.28 2qtyB1 GLN 178 HA 0.00 0.02 0.44 -0.75 4.36 4.07 2qtyB1 GLN 178 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 2qtyB1 GLN 178 HB3 -0.03 0.07 0.19 -0.04 2.02 2.21 2qtyB1 GLN 178 HG2 -0.01 0.13 -0.00 -0.04 2.40 2.47 2qtyB1 GLN 178 HG3 -0.01 -0.03 -0.23 -0.04 2.39 2.07 2qtyB1 GLN 178 HE21 -0.01 0.27 0.05 -0.04 6.97 7.24 2qtyB1 GLN 178 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 2qtyB1 ALA 179 H -0.04 0.60 -0.19 -0.55 8.40 8.21 2qtyB1 ALA 179 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 2qtyB1 ALA 179 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2qtyB1 LEU 180 H -0.07 0.60 -0.21 -0.55 8.37 8.14 2qtyB1 LEU 180 HA -0.09 0.01 0.39 -0.75 4.35 3.92 2qtyB1 LEU 180 HB2 -0.08 0.12 0.12 -0.04 1.64 1.76 2qtyB1 LEU 180 HB3 -0.10 -0.04 -0.05 -0.04 1.64 1.41 2qtyB1 LEU 180 HG -0.18 0.09 -0.03 -0.04 1.64 1.48 2qtyB1 LEU 180 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.61 2qtyB1 LEU 180 HD23 -0.43 -0.01 -0.02 -0.04 0.89 0.39 2qtyB1 ALA 181 H -0.01 0.47 -0.24 -0.55 8.40 8.07 2qtyB1 ALA 181 HA -0.07 0.02 0.43 -0.75 4.34 3.96 2qtyB1 ALA 181 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 2qtyB1 VAL 182 H 0.00 0.51 -0.10 -0.55 8.24 8.10 2qtyB1 VAL 182 HA -0.02 0.04 0.48 -0.75 4.13 3.87 2qtyB1 VAL 182 HB -0.01 0.06 0.12 -0.04 2.12 2.24 2qtyB1 VAL 182 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.72 2qtyB1 VAL 182 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2qtyB1 HIS 183 H 0.08 0.58 -0.13 -0.55 8.41 8.39 2qtyB1 HIS 183 HA -0.02 0.09 0.40 -0.75 4.63 4.34 2qtyB1 HIS 183 HB2 -0.05 0.00 0.08 -0.04 3.26 3.26 2qtyB1 HIS 183 HB3 -0.08 0.04 0.18 -0.04 3.20 3.30 2qtyB1 HIS 183 HD2 -0.09 0.01 -0.11 -0.04 6.97 6.73 2qtyB1 HIS 183 HE1 0.02 0.22 0.06 -0.04 7.75 8.00 2qtyB1 LEU 184 H -0.03 0.59 -0.17 -0.55 8.37 8.22 2qtyB1 LEU 184 HA -0.19 0.01 0.52 -0.75 4.35 3.94 2qtyB1 LEU 184 HB2 -0.51 0.11 0.17 -0.04 1.64 1.36 2qtyB1 LEU 184 HB3 -0.61 -0.04 -0.03 -0.04 1.64 0.93 2qtyB1 LEU 184 HG -0.11 0.10 0.02 -0.04 1.64 1.60 2qtyB1 LEU 184 HD13 -0.59 -0.05 -0.01 -0.04 0.93 0.23 2qtyB1 LEU 184 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2qtyB1 ALA 185 H 0.07 0.45 -0.26 -0.55 8.40 8.11 2qtyB1 ALA 185 HA 0.43 0.03 0.32 -0.75 4.34 4.37 2qtyB1 ALA 185 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2qtyB1 LEU 186 H 0.00 0.48 -0.22 -0.55 8.37 8.09 2qtyB1 LEU 186 HA 0.05 0.08 0.41 -0.75 4.35 4.13 2qtyB1 LEU 186 HB2 -0.06 0.22 0.10 -0.04 1.64 1.85 2qtyB1 LEU 186 HB3 0.06 -0.09 0.05 -0.04 1.64 1.62 2qtyB1 LEU 186 HG -0.03 0.21 -0.01 -0.04 1.64 1.78 2qtyB1 LEU 186 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.67 2qtyB1 LEU 186 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2qtyB1 GLN 187 H 0.00 0.36 -0.66 -0.55 8.47 7.64 2qtyB1 GLN 187 HA 0.01 0.00 0.55 -0.75 4.36 4.16 2qtyB1 GLN 187 HB2 0.02 0.21 0.07 -0.04 2.15 2.42 2qtyB1 GLN 187 HB3 0.02 0.00 0.11 -0.04 2.02 2.10 2qtyB1 GLN 187 HG2 -0.10 0.00 -0.03 -0.04 2.40 2.23 2qtyB1 GLN 187 HG3 -0.23 0.00 0.06 -0.04 2.39 2.18 2qtyB1 GLN 187 HE21 0.01 -0.12 -0.00 -0.04 6.97 6.82 2qtyB1 GLN 187 HE22 -0.10 0.02 -0.00 -0.04 7.69 7.57 2qtyB1 GLY 188 H 0.09 0.46 -0.32 -0.55 8.43 8.11 2qtyB1 GLY 188 HA2 -0.15 0.14 0.30 -0.51 4.01 3.79 2qtyB1 GLY 188 HA3 -0.03 0.01 0.39 -0.51 4.01 3.87 2qtyB1 VAL 189 H -0.04 0.08 0.17 -0.55 8.24 7.90 2qtyB1 VAL 189 HA 0.13 0.01 0.20 -0.75 4.13 3.71 2qtyB1 VAL 189 HB 0.07 -0.04 -0.03 -0.04 2.12 2.09 2qtyB1 VAL 189 HG13 -0.03 0.01 0.08 -0.04 0.97 0.99 2qtyB1 VAL 189 HG23 0.02 -0.01 0.06 -0.04 0.95 0.99 2qtyB1 SER 190 H 0.33 0.29 0.21 -0.55 8.46 8.74 2qtyB1 SER 190 HA 0.14 0.03 0.65 -0.75 4.49 4.56 2qtyB1 SER 190 HB2 0.30 0.15 -0.12 -0.04 3.95 4.25 2qtyB1 SER 190 HB3 0.39 0.05 -0.08 -0.04 3.93 4.24 2qtyB1 SER 191 H 0.12 0.09 0.14 -0.55 8.46 8.26 2qtyB1 SER 191 HA 0.06 0.21 0.70 -0.75 4.49 4.70 2qtyB1 SER 191 HB2 0.07 -0.05 0.16 -0.04 3.95 4.08 2qtyB1 SER 191 HB3 0.06 0.13 0.15 -0.04 3.93 4.24 2qtyB1 SER 192 H -0.00 0.25 0.17 -0.55 8.46 8.33 2qtyB1 SER 192 HA -0.05 0.14 0.55 -0.75 4.49 4.37 2qtyB1 SER 192 HB2 -0.05 0.01 0.02 -0.04 3.95 3.89 2qtyB1 SER 192 HB3 -0.13 0.19 0.14 -0.04 3.93 4.09 2qtyB1 GLU 193 H 0.07 0.12 -0.11 -0.55 8.60 8.13 2qtyB1 GLU 193 HA 0.08 0.11 0.30 -0.75 4.29 4.02 2qtyB1 GLU 193 HB2 0.06 0.08 0.06 -0.04 2.09 2.25 2qtyB1 GLU 193 HB3 0.08 -0.04 0.05 -0.04 1.99 2.04 2qtyB1 GLU 193 HG2 0.09 -0.01 -0.31 -0.04 2.34 2.07 2qtyB1 GLU 193 HG3 0.06 0.01 0.01 -0.04 2.34 2.37 2qtyB1 HIS 194 H 0.21 0.07 -0.34 -0.55 8.41 7.80 2qtyB1 HIS 194 HA 0.06 0.07 0.45 -0.75 4.63 4.46 2qtyB1 HIS 194 HB2 0.06 -0.04 0.07 -0.04 3.26 3.32 2qtyB1 HIS 194 HB3 0.10 0.07 0.07 -0.04 3.20 3.40 2qtyB1 HIS 194 HD2 0.08 0.10 -0.13 -0.04 6.97 6.98 2qtyB1 HIS 194 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 2qtyB1 PHE 195 H 0.29 0.44 -0.24 -0.55 8.34 8.29 2qtyB1 PHE 195 HA -0.01 0.07 0.43 -0.75 4.62 4.35 2qtyB1 PHE 195 HB2 0.06 0.18 0.08 -0.04 3.15 3.43 2qtyB1 PHE 195 HB3 0.04 0.04 0.11 -0.04 3.06 3.21 2qtyB1 PHE 195 HD2 0.09 0.02 -0.19 -0.04 7.28 7.16 2qtyB1 PHE 195 HE2 0.06 -0.01 -0.16 -0.04 7.38 7.24 2qtyB1 PHE 195 HZ -0.10 0.10 -0.01 -0.04 7.32 7.27 2qtyB1 LEU 196 H 0.22 0.60 -0.12 -0.55 8.37 8.52 2qtyB1 LEU 196 HA 0.16 -0.01 0.42 -0.75 4.35 4.17 2qtyB1 LEU 196 HB2 0.12 0.20 0.11 -0.04 1.64 2.02 2qtyB1 LEU 196 HB3 0.08 0.01 -0.10 -0.04 1.64 1.58 2qtyB1 LEU 196 HG 0.13 0.03 -0.05 -0.04 1.64 1.71 2qtyB1 LEU 196 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.90 2qtyB1 LEU 196 HD23 0.12 -0.03 -0.01 -0.04 0.89 0.94 2qtyB1 GLU 197 H 0.02 0.66 -0.12 -0.55 8.60 8.61 2qtyB1 GLU 197 HA -0.01 -0.02 0.39 -0.75 4.29 3.91 2qtyB1 GLU 197 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 2qtyB1 GLU 197 HB3 0.02 0.15 0.13 -0.04 1.99 2.26 2qtyB1 GLU 197 HG2 -0.17 0.20 0.07 -0.04 2.34 2.40 2qtyB1 GLU 197 HG3 -0.06 -0.05 -0.18 -0.04 2.34 2.01 2qtyB1 GLN 198 H -0.17 0.48 -0.42 -0.55 8.47 7.82 2qtyB1 GLN 198 HA -0.16 0.02 0.48 -0.75 4.36 3.94 2qtyB1 GLN 198 HB2 -0.24 0.20 0.18 -0.04 2.15 2.24 2qtyB1 GLN 198 HB3 -0.08 -0.07 0.01 -0.04 2.02 1.84 2qtyB1 GLN 198 HG2 -0.19 -0.08 0.01 -0.04 2.40 2.10 2qtyB1 GLN 198 HG3 -0.55 0.05 0.04 -0.04 2.39 1.89 2qtyB1 GLN 198 HE21 0.11 0.05 -0.03 -0.04 6.97 7.06 2qtyB1 GLN 198 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.60 2qtyB1 LEU 199 H -0.07 0.52 -0.05 -0.55 8.37 8.22 2qtyB1 LEU 199 HA 0.06 -0.00 0.36 -0.75 4.35 4.02 2qtyB1 LEU 199 HB2 0.05 0.12 0.15 -0.04 1.64 1.92 2qtyB1 LEU 199 HB3 0.04 -0.09 -0.02 -0.04 1.64 1.53 2qtyB1 LEU 199 HG -0.19 0.22 0.03 -0.04 1.64 1.65 2qtyB1 LEU 199 HD13 0.22 -0.02 -0.08 -0.04 0.93 1.00 2qtyB1 LEU 199 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 2qtyB1 LEU 200 H 0.01 0.76 -0.15 -0.55 8.37 8.44 2qtyB1 LEU 200 HA 0.03 -0.07 0.34 -0.75 4.35 3.90 2qtyB1 LEU 200 HB2 0.03 0.05 0.02 -0.04 1.64 1.70 2qtyB1 LEU 200 HB3 -0.00 0.10 0.07 -0.04 1.64 1.76 2qtyB1 LEU 200 HG 0.00 -0.04 -0.18 -0.04 1.64 1.38 2qtyB1 LEU 200 HD13 0.03 -0.04 0.00 -0.04 0.93 0.88 2qtyB1 LEU 200 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2qtyB1 GLY 201 H -0.07 0.57 -0.22 -0.55 8.43 8.17 2qtyB1 GLY 201 HA2 -0.07 -0.02 0.38 -0.51 4.01 3.79 2qtyB1 GLY 201 HA3 -0.16 0.09 0.31 -0.51 4.01 3.75 2qtyB1 HIS 202 H -0.15 0.58 -0.16 -0.55 8.41 8.14 2qtyB1 HIS 202 HA -0.03 -0.00 0.50 -0.75 4.63 4.34 2qtyB1 HIS 202 HB2 -0.05 0.15 0.16 -0.04 3.26 3.49 2qtyB1 HIS 202 HB3 -0.05 -0.09 -0.01 -0.04 3.20 3.00 2qtyB1 HIS 202 HD2 -0.07 0.05 -0.15 -0.04 6.97 6.76 2qtyB1 HIS 202 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2qtyB1 MET 203 H 0.06 0.69 -0.06 -0.55 8.47 8.61 2qtyB1 MET 203 HA 0.04 -0.04 0.35 -0.75 4.52 4.11 2qtyB1 MET 203 HB2 0.06 0.11 0.01 -0.04 2.15 2.28 2qtyB1 MET 203 HB3 0.08 -0.19 -0.06 -0.04 2.03 1.82 2qtyB1 MET 203 HG2 0.04 0.39 0.04 -0.04 2.63 3.06 2qtyB1 MET 203 HG3 0.05 -0.05 -0.12 -0.04 2.56 2.39 2qtyB1 MET 203 HE3 -0.14 -0.02 -0.03 -0.04 2.10 1.86 2qtyB1 GLU 204 H 0.01 0.71 -0.14 -0.55 8.60 8.63 2qtyB1 GLU 204 HA 0.01 -0.05 0.42 -0.75 4.29 3.92 2qtyB1 GLU 204 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 2qtyB1 GLU 204 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2qtyB1 GLU 204 HG2 0.01 -0.08 0.01 -0.04 2.34 2.23 2qtyB1 GLU 204 HG3 0.01 0.11 0.05 -0.04 2.34 2.47 2qtyB1 GLU 205 H 0.01 0.41 -0.29 -0.55 8.60 8.17 2qtyB1 GLU 205 HA 0.00 0.05 0.47 -0.75 4.29 4.05 2qtyB1 GLU 205 HB2 -0.01 0.08 0.12 -0.04 2.09 2.25 2qtyB1 GLU 205 HB3 0.02 0.08 0.17 -0.04 1.99 2.22 2qtyB1 GLU 205 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2qtyB1 GLU 205 HG3 0.00 -0.04 -0.12 -0.04 2.34 2.14 2qtyB1 LEU 206 H 0.03 0.59 0.07 -0.55 8.37 8.52 2qtyB1 LEU 206 HA 0.01 0.00 0.46 -0.75 4.35 4.07 2qtyB1 LEU 206 HB2 0.02 0.05 0.18 -0.04 1.64 1.86 2qtyB1 LEU 206 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.51 2qtyB1 LEU 206 HG 0.01 0.08 0.04 -0.04 1.64 1.73 2qtyB1 LEU 206 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.74 2qtyB1 LEU 206 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2qtyB1 GLU 207 H 0.03 0.81 -0.09 -0.55 8.60 8.80 2qtyB1 GLU 207 HA 0.03 -0.04 0.44 -0.75 4.29 3.96 2qtyB1 GLU 207 HB2 0.03 0.20 0.09 -0.04 2.09 2.37 2qtyB1 GLU 207 HB3 0.02 -0.15 0.19 -0.04 1.99 2.00 2qtyB1 GLU 207 HG2 0.08 -0.04 0.01 -0.04 2.34 2.36 2qtyB1 GLU 207 HG3 0.07 0.15 0.07 -0.04 2.34 2.59 2qtyB1 GLY 208 H 0.01 0.41 -0.70 -0.55 8.43 7.61 2qtyB1 GLY 208 HA2 -0.00 0.03 0.64 -0.51 4.01 4.18 2qtyB1 GLY 208 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 2qtyB1 ASP 209 H 0.01 0.38 -0.11 -0.55 8.40 8.13 2qtyB1 ASP 209 HA 0.01 0.07 0.45 -0.75 4.63 4.40 2qtyB1 ASP 209 HB2 0.03 -0.28 0.06 -0.04 2.71 2.48 2qtyB1 ASP 209 HB3 0.02 -0.06 0.15 -0.04 2.70 2.77 2qtyB1 ALA 210 H 0.00 0.15 0.21 -0.55 8.40 8.22 2qtyB1 ALA 210 HA -0.00 0.17 0.44 -0.75 4.34 4.19 2qtyB1 ALA 210 HB3 0.00 0.03 0.14 -0.04 1.41 1.53 2qtyB1 GLN 211 H 0.02 0.09 -0.00 -0.55 8.47 8.03 2qtyB1 GLN 211 HA 0.01 0.12 0.50 -0.75 4.36 4.24 2qtyB1 GLN 211 HB2 0.03 0.05 0.13 -0.04 2.15 2.32 2qtyB1 GLN 211 HB3 0.05 -0.06 0.10 -0.04 2.02 2.07 2qtyB1 GLN 211 HG2 0.08 0.06 0.01 -0.04 2.40 2.51 2qtyB1 GLN 211 HG3 0.05 -0.06 -0.17 -0.04 2.39 2.18 2qtyB1 GLN 211 HE21 0.03 0.08 0.04 -0.04 6.97 7.07 2qtyB1 GLN 211 HE22 0.04 -0.04 0.03 -0.04 7.69 7.68 2qtyB1 SER 212 H 0.03 0.09 -0.20 -0.55 8.46 7.83 2qtyB1 SER 212 HA -0.02 -0.06 0.44 -0.75 4.49 4.09 2qtyB1 SER 212 HB2 0.02 0.13 0.05 -0.04 3.95 4.11 2qtyB1 SER 212 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2qtyB1 VAL 213 H -0.01 0.49 -0.30 -0.55 8.24 7.87 2qtyB1 VAL 213 HA -0.04 -0.06 0.44 -0.75 4.13 3.73 2qtyB1 VAL 213 HB -0.01 0.08 0.16 -0.04 2.12 2.31 2qtyB1 VAL 213 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.83 2qtyB1 VAL 213 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 2qtyB1 LEU 214 H -0.01 0.60 -0.00 -0.55 8.37 8.41 2qtyB1 LEU 214 HA -0.02 0.02 0.42 -0.75 4.35 4.02 2qtyB1 LEU 214 HB2 -0.01 0.13 0.20 -0.04 1.64 1.92 2qtyB1 LEU 214 HB3 -0.01 0.02 0.13 -0.04 1.64 1.75 2qtyB1 LEU 214 HG -0.01 -0.01 0.05 -0.04 1.64 1.64 2qtyB1 LEU 214 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 2qtyB1 LEU 214 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2qtyB1 ASP 215 H -0.03 0.57 -0.06 -0.55 8.40 8.33 2qtyB1 ASP 215 HA -0.03 0.07 0.36 -0.75 4.63 4.27 2qtyB1 ASP 215 HB2 -0.05 0.05 0.11 -0.04 2.71 2.77 2qtyB1 ASP 215 HB3 -0.04 -0.09 0.07 -0.04 2.70 2.60 2qtyB1 ALA 216 H -0.08 0.39 -0.31 -0.55 8.40 7.86 2qtyB1 ALA 216 HA -0.20 -0.02 0.51 -0.75 4.34 3.88 2qtyB1 ALA 216 HB3 -0.13 0.05 0.04 -0.04 1.41 1.33 2qtyB1 LYS 217 H -0.07 0.58 0.03 -0.55 8.42 8.41 2qtyB1 LYS 217 HA -0.07 0.15 0.47 -0.75 4.32 4.11 2qtyB1 LYS 217 HB2 -0.04 0.07 0.21 -0.04 1.87 2.07 2qtyB1 LYS 217 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 2qtyB1 LYS 217 HG2 -0.05 0.02 0.05 -0.04 1.46 1.44 2qtyB1 LYS 217 HG3 -0.05 0.00 0.05 -0.04 1.46 1.42 2qtyB1 LYS 217 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2qtyB1 LYS 217 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2qtyB1 LYS 217 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 2qtyB1 LYS 217 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 2qtyB1 GLU 218 H -0.06 0.63 -0.18 -0.55 8.60 8.45 2qtyB1 GLU 218 HA -0.03 -0.00 0.33 -0.75 4.29 3.83 2qtyB1 GLU 218 HB2 -0.03 0.16 0.12 -0.04 2.09 2.30 2qtyB1 GLU 218 HB3 -0.03 0.08 0.06 -0.04 1.99 2.05 2qtyB1 GLU 218 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.32 2qtyB1 GLU 218 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2qtyB1 LEU 219 H -0.11 0.29 -0.49 -0.55 8.37 7.52 2qtyB1 LEU 219 HA -0.07 0.11 0.74 -0.75 4.35 4.37 2qtyB1 LEU 219 HB2 -0.21 0.15 0.20 -0.04 1.64 1.74 2qtyB1 LEU 219 HB3 -0.26 -0.06 0.13 -0.04 1.64 1.40 2qtyB1 LEU 219 HG -0.27 -0.09 0.04 -0.04 1.64 1.27 2qtyB1 LEU 219 HD13 -0.20 -0.03 0.05 -0.04 0.93 0.71 2qtyB1 LEU 219 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2qtyB1 GLY 220 H -0.08 0.55 -0.32 -0.55 8.43 8.03 2qtyB1 GLY 220 HA2 -0.07 0.03 0.32 -0.51 4.01 3.79 2qtyB1 GLY 220 HA3 -0.07 -0.01 0.48 -0.51 4.01 3.90 2qtyB1 MET 221 H -0.15 0.46 -0.09 -0.55 8.47 8.14 2qtyB1 MET 221 HA -0.17 0.12 0.71 -0.75 4.52 4.43 2qtyB1 MET 221 HB2 -0.27 -0.02 -0.04 -0.04 2.15 1.79 2qtyB1 MET 221 HB3 -0.31 -0.08 0.08 -0.04 2.03 1.68 2qtyB1 MET 221 HG2 -0.35 0.05 -0.14 -0.04 2.63 2.15 2qtyB1 MET 221 HG3 -0.30 0.05 -0.26 -0.04 2.56 2.01 2qtyB1 MET 221 HE3 -1.00 -0.01 -0.02 -0.04 2.10 1.03 2qtyB1 GLU 222 H -0.14 0.07 0.08 -0.55 8.60 8.07 2qtyB1 GLU 222 HA -0.08 0.15 0.60 -0.75 4.29 4.20 2qtyB1 GLU 222 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.04 2qtyB1 GLU 222 HB3 -0.06 0.03 0.11 -0.04 1.99 2.02 2qtyB1 GLU 222 HG2 -0.06 0.02 -0.07 -0.04 2.34 2.18 2qtyB1 GLU 222 HG3 -0.05 0.00 0.01 -0.04 2.34 2.26 2qtyB1 GLU 223 H -0.06 0.09 0.10 -0.55 8.60 8.18 2qtyB1 GLU 223 HA -0.07 0.07 0.48 -0.75 4.29 4.02 2qtyB1 GLU 223 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 2qtyB1 GLU 223 HB3 -0.04 0.03 0.12 -0.04 1.99 2.06 2qtyB1 GLU 223 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.31 2qtyB1 GLU 223 HG3 -0.03 0.01 -0.16 -0.04 2.34 2.12 2qtyB1 ARG 224 H -0.04 0.16 0.12 -0.55 8.46 8.15 2qtyB1 ARG 224 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 2qtyB1 ARG 224 HB2 -0.02 0.16 0.06 -0.04 1.90 2.06 2qtyB1 ARG 224 HB3 0.01 -0.12 0.10 -0.04 1.80 1.75 2qtyB1 ARG 224 HG2 -0.00 0.17 -0.06 -0.04 1.67 1.74 2qtyB1 ARG 224 HG3 -0.02 -0.03 -0.25 -0.04 1.67 1.34 2qtyB1 ARG 224 HD2 0.00 -0.10 -0.00 -0.04 3.22 3.08 2qtyB1 ARG 224 HD3 0.00 0.15 -0.18 -0.04 3.22 3.16 2qtyB1 PRO 225 HA -0.16 0.16 0.43 -0.51 4.44 4.36 2qtyB1 PRO 225 HB2 -0.49 0.00 -0.08 -0.04 2.28 1.67 2qtyB1 PRO 225 HB3 -0.34 0.12 0.05 -0.04 2.02 1.81 2qtyB1 PRO 225 HG2 -0.24 -0.07 0.04 -0.04 2.03 1.72 2qtyB1 PRO 225 HG3 -0.27 0.09 0.04 -0.04 2.03 1.84 2qtyB1 PRO 225 HD2 -0.05 0.01 0.17 -0.04 3.68 3.76 2qtyB1 PRO 225 HD3 -0.12 0.24 0.06 -0.04 3.65 3.79 2qtyB1 TYR 226 H 0.00 0.12 -0.12 -0.55 8.29 7.74 2qtyB1 TYR 226 HA 0.02 0.15 0.56 -0.75 4.56 4.54 2qtyB1 TYR 226 HB2 0.00 -0.03 0.01 -0.04 3.06 3.01 2qtyB1 TYR 226 HB3 0.02 0.05 -0.10 -0.04 2.98 2.91 2qtyB1 TYR 226 HD2 0.02 0.01 -0.02 -0.04 7.15 7.12 2qtyB1 TYR 226 HE2 0.05 0.04 -0.07 -0.04 6.85 6.83 2qtyB1 SER 227 H 0.08 0.07 -0.33 -0.55 8.46 7.74 2qtyB1 SER 227 HA 0.06 0.06 0.37 -0.75 4.49 4.22 2qtyB1 SER 227 HB2 0.02 0.18 0.05 -0.04 3.95 4.15 2qtyB1 SER 227 HB3 0.02 0.04 -0.02 -0.04 3.93 3.93 2qtyB1 SER 228 H -0.02 0.50 -0.14 -0.55 8.46 8.25 2qtyB1 SER 228 HA -0.01 0.03 0.44 -0.75 4.49 4.19 2qtyB1 SER 228 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2qtyB1 SER 228 HB3 -0.04 0.04 0.09 -0.04 3.93 3.98 2qtyB1 ARG 229 H -0.02 0.42 -0.31 -0.55 8.46 7.99 2qtyB1 ARG 229 HA -0.01 0.08 0.41 -0.75 4.34 4.06 2qtyB1 ARG 229 HB2 0.01 0.01 0.23 -0.04 1.90 2.11 2qtyB1 ARG 229 HB3 0.05 -0.08 0.03 -0.04 1.80 1.76 2qtyB1 ARG 229 HG2 -0.01 0.08 0.14 -0.04 1.67 1.83 2qtyB1 ARG 229 HG3 -0.06 -0.04 0.08 -0.04 1.67 1.60 2qtyB1 ARG 229 HD2 -0.13 -0.17 0.06 -0.04 3.22 2.94 2qtyB1 ARG 229 HD3 0.03 0.32 0.19 -0.04 3.22 3.72 2qtyB1 LEU 230 H 0.07 0.53 -0.23 -0.55 8.37 8.19 2qtyB1 LEU 230 HA 0.09 0.01 0.54 -0.75 4.35 4.23 2qtyB1 LEU 230 HB2 0.07 0.10 0.11 -0.04 1.64 1.87 2qtyB1 LEU 230 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 2qtyB1 LEU 230 HG 0.13 0.21 0.01 -0.04 1.64 1.95 2qtyB1 LEU 230 HD13 0.08 -0.04 -0.23 -0.04 0.93 0.70 2qtyB1 LEU 230 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.92 2qtyB1 LYS 231 H 0.03 0.48 -0.20 -0.55 8.42 8.18 2qtyB1 LYS 231 HA 0.03 0.00 0.48 -0.75 4.32 4.08 2qtyB1 LYS 231 HB2 0.01 0.17 0.20 -0.04 1.87 2.21 2qtyB1 LYS 231 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 2qtyB1 LYS 231 HG2 0.02 -0.06 0.00 -0.04 1.46 1.38 2qtyB1 LYS 231 HG3 0.02 0.19 0.04 -0.04 1.46 1.67 2qtyB1 LYS 231 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2qtyB1 LYS 231 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 2qtyB1 LYS 231 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2qtyB1 LYS 231 HE3 0.01 0.01 -0.15 -0.04 2.99 2.82 2qtyB1 LYS 232 H 0.01 0.53 -0.12 -0.55 8.42 8.28 2qtyB1 LYS 232 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 2qtyB1 LYS 232 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 2qtyB1 LYS 232 HB3 -0.01 0.17 0.13 -0.04 1.79 2.03 2qtyB1 LYS 232 HG2 -0.04 0.18 -0.06 -0.04 1.46 1.50 2qtyB1 LYS 232 HG3 -0.06 -0.05 -0.24 -0.04 1.46 1.06 2qtyB1 LYS 232 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 2qtyB1 LYS 232 HD3 -0.03 -0.09 0.07 -0.04 1.68 1.58 2qtyB1 LYS 232 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2qtyB1 LYS 232 HE3 -0.03 0.08 0.01 -0.04 2.99 3.01 2qtyB1 VAL 233 H 0.04 0.56 -0.14 -0.55 8.24 8.15 2qtyB1 VAL 233 HA 0.05 -0.01 0.44 -0.75 4.13 3.86 2qtyB1 VAL 233 HB 0.10 0.15 0.15 -0.04 2.12 2.48 2qtyB1 VAL 233 HG13 0.21 -0.03 -0.18 -0.04 0.97 0.93 2qtyB1 VAL 233 HG23 0.11 0.06 -0.00 -0.04 0.95 1.08 2qtyB1 GLY 234 H 0.06 0.50 -0.27 -0.55 8.43 8.18 2qtyB1 GLY 234 HA2 0.07 -0.03 0.33 -0.51 4.01 3.87 2qtyB1 GLY 234 HA3 0.05 0.04 0.27 -0.51 4.01 3.87 2qtyB1 GLU 235 H 0.03 0.51 -0.10 -0.55 8.60 8.49 2qtyB1 GLU 235 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 2qtyB1 GLU 235 HB2 -0.01 0.16 0.16 -0.04 2.09 2.36 2qtyB1 GLU 235 HB3 -0.00 -0.06 -0.04 -0.04 1.99 1.85 2qtyB1 GLU 235 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 2qtyB1 GLU 235 HG3 0.01 0.18 0.00 -0.04 2.34 2.49 2qtyB1 LEU 236 H -0.00 0.61 -0.10 -0.55 8.37 8.33 2qtyB1 LEU 236 HA -0.01 -0.01 0.42 -0.75 4.35 4.01 2qtyB1 LEU 236 HB2 -0.19 0.07 0.10 -0.04 1.64 1.57 2qtyB1 LEU 236 HB3 -0.20 -0.04 -0.07 -0.04 1.64 1.29 2qtyB1 LEU 236 HG -0.12 0.11 -0.03 -0.04 1.64 1.56 2qtyB1 LEU 236 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 2qtyB1 LEU 236 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 2qtyB1 LEU 237 H 0.18 0.71 -0.03 -0.55 8.37 8.69 2qtyB1 LEU 237 HA 0.11 -0.01 0.45 -0.75 4.35 4.15 2qtyB1 LEU 237 HB2 0.09 0.13 0.13 -0.04 1.64 1.94 2qtyB1 LEU 237 HB3 0.04 -0.06 -0.20 -0.04 1.64 1.39 2qtyB1 LEU 237 HG 0.13 0.02 -0.06 -0.04 1.64 1.69 2qtyB1 LEU 237 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.74 2qtyB1 LEU 237 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.57 2qtyB1 ASP 238 H 0.05 0.39 -0.43 -0.55 8.40 7.87 2qtyB1 ASP 238 HA 0.04 0.00 0.33 -0.75 4.63 4.25 2qtyB1 ASP 238 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 2qtyB1 ASP 238 HB3 0.03 -0.12 0.03 -0.04 2.70 2.60 2qtyB1 GLN 239 H 0.03 0.33 -0.45 -0.55 8.47 7.84 2qtyB1 GLN 239 HA 0.02 -0.10 0.35 -0.75 4.36 3.88 2qtyB1 GLN 239 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 2qtyB1 GLN 239 HB3 0.02 0.03 -0.07 -0.04 2.02 1.95 2qtyB1 GLN 239 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 2qtyB1 GLN 239 HG3 0.01 -0.06 0.05 -0.04 2.39 2.34 2qtyB1 GLN 239 HE21 -0.00 -0.20 0.09 -0.04 6.97 6.82 2qtyB1 GLN 239 HE22 0.01 0.53 0.26 -0.04 7.69 8.44 2qtyB1 ASP 240 H 0.02 0.03 0.19 -0.55 8.40 8.10 2qtyB1 ASP 240 HA 0.06 0.15 0.45 -0.75 4.63 4.53 2qtyB1 ASP 240 HB2 0.02 -0.09 0.19 -0.04 2.71 2.79 2qtyB1 ASP 240 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 2qtyB1 VAL 241 H 0.02 0.10 -0.01 -0.55 8.24 7.79 2qtyB1 VAL 241 HA 0.02 0.19 0.87 -0.75 4.13 4.46 2qtyB1 VAL 241 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 2qtyB1 VAL 241 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2qtyB1 VAL 241 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 2qtyB1 VAL 242 H 0.02 0.27 0.09 -0.55 8.24 8.08 2qtyB1 VAL 242 HA 0.02 0.10 0.84 -0.75 4.13 4.34 2qtyB1 VAL 242 HB 0.10 0.00 0.00 -0.04 2.12 2.18 2qtyB1 VAL 242 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 2qtyB1 VAL 242 HG23 0.04 0.07 -0.27 -0.04 0.95 0.75 2qtyB1 SER 243 H 0.02 0.12 0.14 -0.55 8.46 8.19 2qtyB1 SER 243 HA 0.05 0.25 0.87 -0.75 4.49 4.91 2qtyB1 SER 243 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 2qtyB1 SER 243 HB3 0.02 0.12 0.07 -0.04 3.93 4.09 2qtyB1 ARG 244 H 0.05 0.23 0.17 -0.55 8.46 8.36 2qtyB1 ARG 244 HA 0.03 0.13 0.43 -0.75 4.34 4.18 2qtyB1 ARG 244 HB2 -0.01 0.13 0.09 -0.04 1.90 2.07 2qtyB1 ARG 244 HB3 0.04 0.10 0.12 -0.04 1.80 2.02 2qtyB1 ARG 244 HG2 0.02 -0.08 0.14 -0.04 1.67 1.72 2qtyB1 ARG 244 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2qtyB1 ARG 244 HD2 -0.00 0.10 0.03 -0.04 3.22 3.31 2qtyB1 ARG 244 HD3 0.01 0.12 0.08 -0.04 3.22 3.39 2qtyB1 GLU 245 H 0.01 0.05 -0.20 -0.55 8.60 7.91 2qtyB1 GLU 245 HA -0.01 0.15 0.46 -0.75 4.29 4.13 2qtyB1 GLU 245 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.03 2qtyB1 GLU 245 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2qtyB1 GLU 245 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2qtyB1 GLU 245 HG3 -0.00 0.07 0.02 -0.04 2.34 2.38 2qtyB1 GLU 246 H -0.01 0.08 -0.26 -0.55 8.60 7.86 2qtyB1 GLU 246 HA -0.03 0.09 0.50 -0.75 4.29 4.09 2qtyB1 GLU 246 HB2 -0.03 0.09 0.15 -0.04 2.09 2.27 2qtyB1 GLU 246 HB3 -0.04 0.07 0.00 -0.04 1.99 1.97 2qtyB1 GLU 246 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 2qtyB1 GLU 246 HG3 -0.01 -0.11 0.04 -0.04 2.34 2.22 2qtyB1 VAL 247 H -0.06 0.40 -0.11 -0.55 8.24 7.93 2qtyB1 VAL 247 HA -0.21 0.05 0.42 -0.75 4.13 3.64 2qtyB1 VAL 247 HB -0.08 0.08 0.10 -0.04 2.12 2.18 2qtyB1 VAL 247 HG13 -0.18 0.01 -0.14 -0.04 0.97 0.62 2qtyB1 VAL 247 HG23 -0.12 0.05 -0.07 -0.04 0.95 0.76 2qtyB1 VAL 248 H -0.05 0.61 -0.13 -0.55 8.24 8.13 2qtyB1 VAL 248 HA -0.05 0.00 0.27 -0.75 4.13 3.60 2qtyB1 VAL 248 HB -0.03 0.01 0.09 -0.04 2.12 2.16 2qtyB1 VAL 248 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 2qtyB1 VAL 248 HG23 -0.04 0.08 0.05 -0.04 0.95 1.00 2qtyB1 SER 249 H -0.04 0.43 -0.28 -0.55 8.46 8.03 2qtyB1 SER 249 HA -0.02 0.01 0.45 -0.75 4.49 4.17 2qtyB1 SER 249 HB2 -0.02 0.03 0.13 -0.04 3.95 4.04 2qtyB1 SER 249 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 2qtyB1 GLU 250 H -0.06 0.52 -0.14 -0.55 8.60 8.37 2qtyB1 GLU 250 HA -0.04 0.09 0.56 -0.75 4.29 4.14 2qtyB1 GLU 250 HB2 -0.09 0.06 0.08 -0.04 2.09 2.09 2qtyB1 GLU 250 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.84 2qtyB1 GLU 250 HG2 -0.05 0.02 0.08 -0.04 2.34 2.36 2qtyB1 GLU 250 HG3 -0.05 -0.08 0.00 -0.04 2.34 2.17 2qtyB1 LEU 251 H -0.07 0.51 -0.01 -0.55 8.37 8.25 2qtyB1 LEU 251 HA -0.02 0.15 0.96 -0.75 4.35 4.68 2qtyB1 LEU 251 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 2qtyB1 LEU 251 HB3 -0.02 -0.14 -0.15 -0.04 1.64 1.29 2qtyB1 LEU 251 HG -0.15 -0.03 -0.21 -0.04 1.64 1.21 2qtyB1 LEU 251 HD13 -0.19 -0.02 -0.16 -0.04 0.93 0.52 2qtyB1 LEU 251 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 2qtyB1 GLY 252 H -0.05 0.33 0.19 -0.55 8.43 8.37 2qtyB1 GLY 252 HA2 -0.02 0.20 0.40 -0.51 4.01 4.08 2qtyB1 GLY 252 HA3 -0.01 0.02 0.88 -0.51 4.01 4.39 2qtyB1 ASN 253 H -0.02 0.05 0.12 -0.55 8.53 8.14 2qtyB1 ASN 253 HA -0.02 0.19 0.53 -0.75 4.76 4.71 2qtyB1 ASN 253 HB2 -0.02 0.16 0.16 -0.04 2.88 3.14 2qtyB1 ASN 253 HB3 -0.04 0.07 -0.03 -0.04 2.79 2.76 2qtyB1 ASN 253 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 2qtyB1 ASN 253 HD22 -0.02 0.52 -0.26 -0.04 7.74 7.94 2qtyB1 GLY 254 H -0.04 0.50 0.02 -0.55 8.43 8.36 2qtyB1 GLY 254 HA2 -0.02 0.13 0.50 -0.51 4.01 4.11 2qtyB1 GLY 254 HA3 -0.05 -0.01 0.31 -0.51 4.01 3.74 2qtyB1 ILE 255 H -0.04 0.15 0.16 -0.55 8.25 7.98 2qtyB1 ILE 255 HA -0.04 0.16 0.67 -0.75 4.18 4.21 2qtyB1 ILE 255 HB -0.04 0.03 0.13 -0.04 1.89 1.97 2qtyB1 ILE 255 HG12 -0.01 -0.00 0.04 -0.04 1.49 1.48 2qtyB1 ILE 255 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 2qtyB1 ILE 255 HG23 -0.02 -0.04 0.01 -0.04 0.93 0.84 2qtyB1 ILE 255 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 2qtyB1 ALA 256 H -0.12 0.09 -0.09 -0.55 8.40 7.73 2qtyB1 ALA 256 HA -0.11 0.04 0.39 -0.75 4.34 3.90 2qtyB1 ALA 256 HB3 -0.71 0.04 0.04 -0.04 1.41 0.74 2qtyB1 ALA 257 H -0.07 0.70 0.31 -0.55 8.40 8.79 2qtyB1 ALA 257 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2qtyB1 ALA 257 HB3 0.12 0.09 0.06 -0.04 1.41 1.64 2qtyB1 PHE 258 H -0.48 0.11 -0.22 -0.55 8.34 7.20 2qtyB1 PHE 258 HA 0.03 0.10 0.58 -0.75 4.62 4.58 2qtyB1 PHE 258 HB2 -0.37 0.11 0.05 -0.04 3.15 2.90 2qtyB1 PHE 258 HB3 -0.66 -0.03 0.03 -0.04 3.06 2.36 2qtyB1 PHE 258 HD2 -0.16 0.07 -0.15 -0.04 7.28 7.01 2qtyB1 PHE 258 HE2 -0.44 0.02 -0.04 -0.04 7.38 6.88 2qtyB1 PHE 258 HZ -0.42 0.04 -0.02 -0.04 7.32 6.88 2qtyB1 GLU 259 H -0.35 0.23 -0.50 -0.55 8.60 7.44 2qtyB1 GLU 259 HA 0.02 0.64 0.90 -0.75 4.29 5.10 2qtyB1 GLU 259 HB2 -0.17 -0.09 -0.01 -0.04 2.09 1.78 2qtyB1 GLU 259 HB3 -0.05 -0.20 0.25 -0.04 1.99 1.95 2qtyB1 GLU 259 HG2 0.08 0.30 -0.00 -0.04 2.34 2.68 2qtyB1 GLU 259 HG3 -0.13 -0.14 -0.17 -0.04 2.34 1.86 2qtyB1 SER 260 H -0.00 0.13 -0.27 -0.55 8.46 7.77 2qtyB1 SER 260 HA 0.00 0.21 0.64 -0.75 4.49 4.60 2qtyB1 SER 260 HB2 -0.00 -0.09 -0.11 -0.04 3.95 3.70 2qtyB1 SER 260 HB3 -0.02 0.28 -0.11 -0.04 3.93 4.03 2qtyB1 VAL 261 H 0.08 0.58 0.23 -0.55 8.24 8.59 2qtyB1 VAL 261 HA 0.05 0.06 0.49 -0.75 4.13 3.98 2qtyB1 VAL 261 HB 0.15 0.09 0.16 -0.04 2.12 2.49 2qtyB1 VAL 261 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 2qtyB1 VAL 261 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 2qtyB1 PRO 262 HA 0.14 0.05 0.46 -0.51 4.44 4.58 2qtyB1 PRO 262 HB2 0.09 0.14 -0.11 -0.04 2.28 2.35 2qtyB1 PRO 262 HB3 0.12 0.05 -0.07 -0.04 2.02 2.07 2qtyB1 PRO 262 HG2 0.15 0.21 0.07 -0.04 2.03 2.42 2qtyB1 PRO 262 HG3 0.30 -0.02 0.02 -0.04 2.03 2.29 2qtyB1 PRO 262 HD2 0.14 0.08 -0.09 -0.04 3.68 3.77 2qtyB1 PRO 262 HD3 0.31 0.10 0.18 -0.04 3.65 4.20 2qtyB1 THR 263 H 0.07 0.09 -0.71 -0.55 8.28 7.19 2qtyB1 THR 263 HA 0.11 0.05 0.36 -0.75 4.39 4.15 2qtyB1 THR 263 HB 0.03 0.04 -0.08 -0.04 4.32 4.27 2qtyB1 THR 263 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2qtyB1 ALA 264 H 0.07 0.62 -0.08 -0.55 8.40 8.46 2qtyB1 ALA 264 HA 0.06 0.03 0.53 -0.75 4.34 4.20 2qtyB1 ALA 264 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 2qtyB1 ILE 265 H 0.12 0.53 -0.18 -0.55 8.25 8.16 2qtyB1 ILE 265 HA 0.17 0.02 0.36 -0.75 4.18 3.97 2qtyB1 ILE 265 HB 0.16 0.10 0.10 -0.04 1.89 2.21 2qtyB1 ILE 265 HG12 0.18 -0.02 -0.04 -0.04 1.49 1.57 2qtyB1 ILE 265 HG13 0.11 0.03 -0.02 -0.04 1.21 1.28 2qtyB1 ILE 265 HG23 0.23 -0.01 -0.16 -0.04 0.93 0.95 2qtyB1 ILE 265 HD13 0.11 -0.02 -0.18 -0.04 0.88 0.76 2qtyB1 TYR 266 H 0.22 0.60 -0.20 -0.55 8.29 8.36 2qtyB1 TYR 266 HA 0.04 -0.02 0.42 -0.75 4.56 4.25 2qtyB1 TYR 266 HB2 0.03 -0.05 0.08 -0.04 3.06 3.08 2qtyB1 TYR 266 HB3 0.02 0.11 0.16 -0.04 2.98 3.23 2qtyB1 TYR 266 HD2 -0.02 0.05 -0.06 -0.04 7.15 7.09 2qtyB1 TYR 266 HE2 0.02 0.03 -0.29 -0.04 6.85 6.57 2qtyB1 CYS 267 H 0.09 0.51 -0.23 -0.55 8.50 8.32 2qtyB1 CYS 267 HA -0.13 0.01 0.24 -0.75 4.58 3.94 2qtyB1 CYS 267 HB2 0.06 0.09 0.15 -0.04 2.97 3.23 2qtyB1 CYS 267 HB3 0.08 -0.01 -0.00 -0.04 2.97 3.00 2qtyB1 PHE 268 H 0.14 0.47 -0.16 -0.55 8.34 8.24 2qtyB1 PHE 268 HA -0.02 0.02 0.52 -0.75 4.62 4.39 2qtyB1 PHE 268 HB2 -0.04 -0.02 0.09 -0.04 3.15 3.14 2qtyB1 PHE 268 HB3 -0.11 0.09 0.15 -0.04 3.06 3.15 2qtyB1 PHE 268 HD2 -0.25 -0.01 -0.08 -0.04 7.28 6.90 2qtyB1 PHE 268 HE2 -1.16 -0.01 -0.13 -0.04 7.38 6.03 2qtyB1 PHE 268 HZ -1.52 0.05 -0.13 -0.04 7.32 5.67 2qtyB1 LEU 269 H -0.16 0.63 -0.04 -0.55 8.37 8.25 2qtyB1 LEU 269 HA -0.79 0.00 0.36 -0.75 4.35 3.17 2qtyB1 LEU 269 HB2 -0.15 0.07 0.11 -0.04 1.64 1.63 2qtyB1 LEU 269 HB3 -0.19 -0.08 0.01 -0.04 1.64 1.33 2qtyB1 LEU 269 HG -0.10 0.12 0.03 -0.04 1.64 1.65 2qtyB1 LEU 269 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 2qtyB1 LEU 269 HD23 -0.59 -0.04 -0.00 -0.04 0.89 0.21 2qtyB1 ARG 270 H -0.38 0.70 -0.15 -0.55 8.46 8.08 2qtyB1 ARG 270 HA -0.20 0.04 0.40 -0.75 4.34 3.82 2qtyB1 ARG 270 HB2 -0.85 -0.02 0.04 -0.04 1.90 1.04 2qtyB1 ARG 270 HB3 -0.35 0.02 0.05 -0.04 1.80 1.48 2qtyB1 ARG 270 HG2 -0.25 -0.10 -0.11 -0.04 1.67 1.18 2qtyB1 ARG 270 HG3 -0.30 0.02 -0.19 -0.04 1.67 1.16 2qtyB1 ARG 270 HD2 -0.64 0.05 0.06 -0.04 3.22 2.65 2qtyB1 ARG 270 HD3 -0.16 -0.02 -0.06 -0.04 3.22 2.93 2qtyB1 CYS 271 H -0.14 0.45 -0.26 -0.55 8.50 8.01 2qtyB1 CYS 271 HA -0.01 0.14 0.34 -0.75 4.58 4.29 2qtyB1 CYS 271 HB2 0.01 0.07 0.07 -0.04 2.97 3.08 2qtyB1 CYS 271 HB3 -0.00 -0.09 0.08 -0.04 2.97 2.91 2qtyB1 MET 272 H -0.20 0.34 -0.66 -0.55 8.47 7.41 2qtyB1 MET 272 HA 0.02 -0.05 0.50 -0.75 4.52 4.24 2qtyB1 MET 272 HB2 -0.18 0.17 0.10 -0.04 2.15 2.20 2qtyB1 MET 272 HB3 -0.09 -0.11 0.02 -0.04 2.03 1.81 2qtyB1 MET 272 HG2 -0.41 -0.07 0.01 -0.04 2.63 2.11 2qtyB1 MET 272 HG3 -0.75 0.23 0.05 -0.04 2.56 2.05 2qtyB1 MET 272 HE3 -0.09 0.03 0.02 -0.04 2.10 2.02 2qtyB1 GLU 273 H -0.04 0.42 -0.16 -0.55 8.60 8.28 2qtyB1 GLU 273 HA -0.09 0.14 0.89 -0.75 4.29 4.48 2qtyB1 GLU 273 HB2 -0.25 0.08 -0.01 -0.04 2.09 1.86 2qtyB1 GLU 273 HB3 -0.19 0.01 0.10 -0.04 1.99 1.87 2qtyB1 GLU 273 HG2 -0.05 -0.10 -0.31 -0.04 2.34 1.84 2qtyB1 GLU 273 HG3 -0.05 -0.05 -0.03 -0.04 2.34 2.17 2qtyB1 PRO 274 HA -0.12 0.06 0.56 -0.51 4.44 4.43 2qtyB1 PRO 274 HB2 -0.12 -0.01 0.00 -0.04 2.28 2.10 2qtyB1 PRO 274 HB3 -0.08 -0.01 0.12 -0.04 2.02 2.01 2qtyB1 PRO 274 HG2 -0.09 -0.01 0.10 -0.04 2.03 1.99 2qtyB1 PRO 274 HG3 -0.07 0.06 0.11 -0.04 2.03 2.08 2qtyB1 PRO 274 HD2 -0.14 0.06 0.23 -0.04 3.68 3.78 2qtyB1 PRO 274 HD3 -0.09 0.16 0.21 -0.04 3.65 3.89 2qtyB1 HIS 275 H -0.04 0.25 0.25 -0.55 8.41 8.32 2qtyB1 HIS 275 HA -0.04 0.18 0.68 -0.75 4.63 4.70 2qtyB1 HIS 275 HB2 -0.13 -0.05 -0.00 -0.04 3.26 3.04 2qtyB1 HIS 275 HB3 -0.08 -0.08 0.09 -0.04 3.20 3.09 2qtyB1 HIS 275 HD2 -0.02 0.00 0.13 -0.04 6.97 7.04 2qtyB1 HIS 275 HE1 -0.09 -0.02 0.09 -0.04 7.75 7.69 2qtyB1 PRO 276 HA 0.01 0.06 0.32 -0.51 4.44 4.33 2qtyB1 PRO 276 HB2 0.02 -0.01 0.06 -0.04 2.28 2.30 2qtyB1 PRO 276 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2qtyB1 PRO 276 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 2qtyB1 PRO 276 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 2qtyB1 PRO 276 HD2 0.09 0.19 0.29 -0.04 3.68 4.21 2qtyB1 PRO 276 HD3 0.12 0.19 0.28 -0.04 3.65 4.20 2qtyB1 GLU 277 H -0.03 0.15 -0.22 -0.55 8.60 7.96 2qtyB1 GLU 277 HA -0.01 0.05 0.30 -0.75 4.29 3.87 2qtyB1 GLU 277 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 2qtyB1 GLU 277 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2qtyB1 GLU 277 HG2 -0.46 0.06 -0.24 -0.04 2.34 1.65 2qtyB1 GLU 277 HG3 -0.49 -0.02 -0.09 -0.04 2.34 1.70 2qtyB1 ILE 278 H -0.06 0.35 -0.30 -0.55 8.25 7.68 2qtyB1 ILE 278 HA -0.02 0.14 0.81 -0.75 4.18 4.35 2qtyB1 ILE 278 HB -0.12 0.02 -0.05 -0.04 1.89 1.70 2qtyB1 ILE 278 HG12 -0.36 -0.13 -0.70 -0.04 1.49 0.26 2qtyB1 ILE 278 HG13 -0.43 0.01 -0.14 -0.04 1.21 0.61 2qtyB1 ILE 278 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 2qtyB1 ILE 278 HD13 0.07 -0.00 -0.04 -0.04 0.88 0.87 2qtyB1 PRO 279 HA 0.06 0.04 0.48 -0.51 4.44 4.51 2qtyB1 PRO 279 HB2 0.40 -0.03 0.09 -0.04 2.28 2.70 2qtyB1 PRO 279 HB3 0.13 0.01 0.09 -0.04 2.02 2.21 2qtyB1 PRO 279 HG2 0.22 0.02 0.06 -0.04 2.03 2.29 2qtyB1 PRO 279 HG3 0.10 0.06 0.05 -0.04 2.03 2.20 2qtyB1 PRO 279 HD2 0.10 0.07 0.16 -0.04 3.68 3.97 2qtyB1 PRO 279 HD3 0.05 0.16 0.16 -0.04 3.65 3.99 2qtyB1 SER 280 H 0.03 0.12 0.21 -0.55 8.46 8.28 2qtyB1 SER 280 HA 0.02 0.19 0.44 -0.75 4.49 4.39 2qtyB1 SER 280 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 2qtyB1 SER 280 HB3 -0.02 0.01 0.03 -0.04 3.93 3.90 2qtyB1 THR 281 H 0.01 -0.03 -0.40 -0.55 8.28 7.31 2qtyB1 THR 281 HA -0.08 0.15 0.52 -0.75 4.39 4.23 2qtyB1 THR 281 HB -0.18 0.01 0.07 -0.04 4.32 4.17 2qtyB1 THR 281 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 2qtyB1 PHE 282 H 0.16 0.20 -0.26 -0.55 8.34 7.90 2qtyB1 PHE 282 HA -0.05 0.07 0.69 -0.75 4.62 4.58 2qtyB1 PHE 282 HB2 0.01 0.12 -0.04 -0.04 3.15 3.19 2qtyB1 PHE 282 HB3 -0.01 -0.09 -0.02 -0.04 3.06 2.90 2qtyB1 PHE 282 HD2 0.05 0.06 -0.01 -0.04 7.28 7.34 2qtyB1 PHE 282 HE2 0.18 -0.01 -0.04 -0.04 7.38 7.47 2qtyB1 PHE 282 HZ 0.11 0.01 -0.03 -0.04 7.32 7.37 2qtyB1 ASN 283 H 0.00 0.03 0.11 -0.55 8.53 8.13 2qtyB1 ASN 283 HA -0.07 0.26 0.46 -0.75 4.76 4.65 2qtyB1 ASN 283 HB2 -0.15 -0.01 0.17 -0.04 2.88 2.85 2qtyB1 ASN 283 HB3 -0.11 0.08 0.09 -0.04 2.79 2.82 2qtyB1 ASN 283 HD21 -0.20 0.29 0.08 -0.04 7.03 7.15 2qtyB1 ASN 283 HD22 -0.14 0.05 0.06 -0.04 7.74 7.67 2qtyB1 SER 284 H -0.23 0.18 0.14 -0.55 8.46 8.01 2qtyB1 SER 284 HA -0.09 0.20 0.28 -0.75 4.49 4.13 2qtyB1 SER 284 HB2 -0.84 -0.11 0.11 -0.04 3.95 3.08 2qtyB1 SER 284 HB3 -0.19 0.04 -0.08 -0.04 3.93 3.66 2qtyB1 LEU 285 H -0.39 0.10 -0.14 -0.55 8.37 7.39 2qtyB1 LEU 285 HA 0.11 0.08 0.39 -0.75 4.35 4.18 2qtyB1 LEU 285 HB2 0.00 0.03 -0.05 -0.04 1.64 1.59 2qtyB1 LEU 285 HB3 -0.09 0.10 -0.02 -0.04 1.64 1.59 2qtyB1 LEU 285 HG 0.14 -0.05 -0.10 -0.04 1.64 1.59 2qtyB1 LEU 285 HD13 0.15 0.01 -0.30 -0.04 0.93 0.76 2qtyB1 LEU 285 HD23 0.03 0.04 -0.27 -0.04 0.89 0.65 2qtyB1 GLN 286 H -0.11 0.08 -0.27 -0.55 8.47 7.62 2qtyB1 GLN 286 HA 0.09 0.02 0.38 -0.75 4.36 4.09 2qtyB1 GLN 286 HB2 0.02 0.11 0.09 -0.04 2.15 2.33 2qtyB1 GLN 286 HB3 0.06 -0.00 -0.01 -0.04 2.02 2.02 2qtyB1 GLN 286 HG2 -1.31 0.01 0.05 -0.04 2.40 1.11 2qtyB1 GLN 286 HG3 -0.40 0.06 0.08 -0.04 2.39 2.09 2qtyB1 GLN 286 HE21 -0.20 0.03 0.02 -0.04 6.97 6.79 2qtyB1 GLN 286 HE22 -1.49 -0.00 0.02 -0.04 7.69 6.17 2qtyB1 ARG 287 H 0.02 0.64 -0.24 -0.55 8.46 8.32 2qtyB1 ARG 287 HA -0.02 -0.05 0.26 -0.75 4.34 3.78 2qtyB1 ARG 287 HB2 0.01 0.17 0.04 -0.04 1.90 2.08 2qtyB1 ARG 287 HB3 -0.00 -0.06 -0.07 -0.04 1.80 1.62 2qtyB1 ARG 287 HG2 0.09 -0.12 -0.10 -0.04 1.67 1.49 2qtyB1 ARG 287 HG3 0.07 0.21 -0.30 -0.04 1.67 1.62 2qtyB1 ARG 287 HD2 0.01 -0.09 -0.21 -0.04 3.22 2.89 2qtyB1 ARG 287 HD3 0.06 0.08 -0.10 -0.04 3.22 3.22 2qtyB1 THR 288 H 0.08 0.63 -0.23 -0.55 8.28 8.21 2qtyB1 THR 288 HA 0.14 0.06 0.29 -0.75 4.39 4.13 2qtyB1 THR 288 HB 0.17 0.11 0.09 -0.04 4.32 4.65 2qtyB1 THR 288 HG23 0.19 -0.03 -0.29 -0.04 1.22 1.05 2qtyB1 LEU 289 H 0.14 0.48 -0.29 -0.55 8.37 8.16 2qtyB1 LEU 289 HA 0.11 -0.02 0.29 -0.75 4.35 3.97 2qtyB1 LEU 289 HB2 0.28 0.14 0.09 -0.04 1.64 2.11 2qtyB1 LEU 289 HB3 0.15 -0.05 -0.12 -0.04 1.64 1.59 2qtyB1 LEU 289 HG 0.17 0.10 -0.03 -0.04 1.64 1.85 2qtyB1 LEU 289 HD13 0.31 -0.02 -0.12 -0.04 0.93 1.06 2qtyB1 LEU 289 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 2qtyB1 ILE 290 H 0.09 0.68 -0.04 -0.55 8.25 8.43 2qtyB1 ILE 290 HA -0.01 0.00 0.40 -0.75 4.18 3.81 2qtyB1 ILE 290 HB -0.06 0.08 0.10 -0.04 1.89 1.97 2qtyB1 ILE 290 HG12 -0.16 -0.05 -0.05 -0.04 1.49 1.19 2qtyB1 ILE 290 HG13 0.05 0.09 0.03 -0.04 1.21 1.33 2qtyB1 ILE 290 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.63 2qtyB1 ILE 290 HD13 -0.63 -0.02 -0.15 -0.04 0.88 0.04 2qtyB1 TYR 291 H 0.16 0.83 -0.10 -0.55 8.29 8.63 2qtyB1 TYR 291 HA -0.02 0.00 0.35 -0.75 4.56 4.14 2qtyB1 TYR 291 HB2 -0.01 0.09 0.04 -0.04 3.06 3.14 2qtyB1 TYR 291 HB3 0.00 0.06 0.05 -0.04 2.98 3.06 2qtyB1 TYR 291 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 2qtyB1 TYR 291 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 2qtyB1 SER 292 H 0.08 0.60 -0.14 -0.55 8.46 8.45 2qtyB1 SER 292 HA -0.13 0.00 0.34 -0.75 4.49 3.94 2qtyB1 SER 292 HB2 0.00 0.00 -0.18 -0.04 3.95 3.73 2qtyB1 SER 292 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 2qtyB1 ILE 293 H -0.00 0.54 -0.29 -0.55 8.25 7.95 2qtyB1 ILE 293 HA -0.04 -0.01 0.36 -0.75 4.18 3.73 2qtyB1 ILE 293 HB -0.03 0.14 0.10 -0.04 1.89 2.06 2qtyB1 ILE 293 HG12 0.05 -0.09 -0.06 -0.04 1.49 1.35 2qtyB1 ILE 293 HG13 0.03 0.00 0.03 -0.04 1.21 1.23 2qtyB1 ILE 293 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.67 2qtyB1 ILE 293 HD13 0.06 0.02 -0.24 -0.04 0.88 0.68 2qtyB1 SER 294 H -0.04 0.53 -0.16 -0.55 8.46 8.24 2qtyB1 SER 294 HA -0.15 -0.02 0.35 -0.75 4.49 3.91 2qtyB1 SER 294 HB2 0.01 -0.12 0.07 -0.04 3.95 3.86 2qtyB1 SER 294 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 2qtyB1 LEU 295 H -0.11 0.35 -0.53 -0.55 8.37 7.53 2qtyB1 LEU 295 HA -0.07 -0.06 0.56 -0.75 4.35 4.03 2qtyB1 LEU 295 HB2 -0.10 0.22 0.08 -0.04 1.64 1.80 2qtyB1 LEU 295 HB3 -0.09 -0.08 0.07 -0.04 1.64 1.50 2qtyB1 LEU 295 HG -0.35 0.25 0.01 -0.04 1.64 1.51 2qtyB1 LEU 295 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.63 2qtyB1 LEU 295 HD23 -0.21 -0.04 -0.04 -0.04 0.89 0.57 2qtyB1 GLY 296 H -0.08 0.39 -0.35 -0.55 8.43 7.84 2qtyB1 GLY 296 HA2 -0.03 0.02 0.21 -0.51 4.01 3.71 2qtyB1 GLY 296 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 2qtyB1 GLY 297 H 0.04 0.74 0.17 -0.55 8.43 8.84 2qtyB1 GLY 297 HA2 0.02 -0.06 0.26 -0.51 4.01 3.73 2qtyB1 GLY 297 HA3 0.00 0.25 0.58 -0.51 4.01 4.32 2qtyB1 ASP 298 H -0.00 0.73 0.21 -0.55 8.40 8.79 2qtyB1 ASP 298 HA 0.01 -0.03 0.59 -0.75 4.63 4.45 2qtyB1 ASP 298 HB2 -0.01 -0.02 -0.10 -0.04 2.71 2.54 2qtyB1 ASP 298 HB3 -0.01 0.10 0.02 -0.04 2.70 2.77 2qtyB1 THR 299 H 0.02 0.38 -0.01 -0.55 8.28 8.12 2qtyB1 THR 299 HA -0.00 0.17 -0.09 -0.75 4.39 3.72 2qtyB1 THR 299 HB 0.03 -0.01 -0.06 -0.04 4.32 4.25 2qtyB1 THR 299 HG23 -0.01 0.07 -0.17 -0.04 1.22 1.07 2qtyB1 ASP 300 H 0.02 0.10 -0.12 -0.55 8.40 7.85 2qtyB1 ASP 300 HA 0.03 0.26 0.45 -0.75 4.63 4.63 2qtyB1 ASP 300 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 2qtyB1 ASP 300 HB3 0.02 0.12 -0.15 -0.04 2.70 2.65 2qtyB1 THR 301 H 0.01 0.14 -0.39 -0.55 8.28 7.50 2qtyB1 THR 301 HA 0.01 0.06 0.36 -0.75 4.39 4.06 2qtyB1 THR 301 HB -0.00 0.13 0.02 -0.04 4.32 4.43 2qtyB1 THR 301 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2qtyB1 ILE 302 H 0.01 0.65 -0.03 -0.55 8.25 8.33 2qtyB1 ILE 302 HA 0.01 0.02 0.39 -0.75 4.18 3.84 2qtyB1 ILE 302 HB -0.00 0.12 -0.01 -0.04 1.89 1.96 2qtyB1 ILE 302 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 2qtyB1 ILE 302 HG13 -0.00 -0.08 -0.02 -0.04 1.21 1.06 2qtyB1 ILE 302 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 2qtyB1 ILE 302 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.77 2qtyB1 ALA 303 H 0.02 0.49 -0.33 -0.55 8.40 8.04 2qtyB1 ALA 303 HA 0.04 0.02 0.36 -0.75 4.34 4.01 2qtyB1 ALA 303 HB3 0.04 0.04 0.07 -0.04 1.41 1.53 2qtyB1 THR 304 H 0.03 0.56 -0.25 -0.55 8.28 8.07 2qtyB1 THR 304 HA 0.04 0.08 0.66 -0.75 4.39 4.42 2qtyB1 THR 304 HB 0.03 0.09 0.10 -0.04 4.32 4.49 2qtyB1 THR 304 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2qtyB1 MET 305 H 0.02 0.41 -0.39 -0.55 8.47 7.96 2qtyB1 MET 305 HA 0.01 0.06 0.40 -0.75 4.52 4.23 2qtyB1 MET 305 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 2qtyB1 MET 305 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.94 2qtyB1 MET 305 HG2 0.00 0.02 -0.11 -0.04 2.63 2.50 2qtyB1 MET 305 HG3 0.00 0.25 0.02 -0.04 2.56 2.80 2qtyB1 MET 305 HE3 0.01 0.04 -0.27 -0.04 2.10 1.84 2qtyB1 ALA 306 H 0.04 0.65 0.07 -0.55 8.40 8.61 2qtyB1 ALA 306 HA 0.05 0.02 0.33 -0.75 4.34 3.98 2qtyB1 ALA 306 HB3 0.09 0.01 0.08 -0.04 1.41 1.54 2qtyB1 GLY 307 H 0.05 0.59 -0.39 -0.55 8.43 8.14 2qtyB1 GLY 307 HA2 0.10 -0.02 0.31 -0.51 4.01 3.89 2qtyB1 GLY 307 HA3 0.08 0.24 0.11 -0.51 4.01 3.92 2qtyB1 ALA 308 H 0.02 0.48 -0.29 -0.55 8.40 8.06 2qtyB1 ALA 308 HA 0.01 0.19 0.58 -0.75 4.34 4.36 2qtyB1 ALA 308 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2qtyB1 ILE 309 H -0.07 0.44 -0.24 -0.55 8.25 7.83 2qtyB1 ILE 309 HA -0.17 0.03 0.39 -0.75 4.18 3.67 2qtyB1 ILE 309 HB -0.37 0.11 0.09 -0.04 1.89 1.67 2qtyB1 ILE 309 HG12 -0.07 -0.08 -0.19 -0.04 1.49 1.10 2qtyB1 ILE 309 HG13 -0.07 0.11 0.01 -0.04 1.21 1.21 2qtyB1 ILE 309 HG23 -0.99 0.01 -0.20 -0.04 0.93 -0.29 2qtyB1 ILE 309 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.66 2qtyB1 ALA 310 H -0.10 0.64 -0.06 -0.55 8.40 8.33 2qtyB1 ALA 310 HA 0.02 0.04 0.34 -0.75 4.34 3.99 2qtyB1 ALA 310 HB3 0.37 -0.00 0.03 -0.04 1.41 1.77 2qtyB1 GLY 311 H 0.07 0.68 -0.25 -0.55 8.43 8.39 2qtyB1 GLY 311 HA2 0.13 -0.04 0.30 -0.51 4.01 3.89 2qtyB1 GLY 311 HA3 0.07 0.26 -0.04 -0.51 4.01 3.79 2qtyB1 ALA 312 H -0.00 0.48 -0.31 -0.55 8.40 8.02 2qtyB1 ALA 312 HA 0.03 0.07 0.39 -0.75 4.34 4.08 2qtyB1 ALA 312 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 2qtyB1 TYR 313 H 0.03 0.38 -0.26 -0.55 8.29 7.89 2qtyB1 TYR 313 HA -0.06 0.27 0.54 -0.75 4.56 4.55 2qtyB1 TYR 313 HB2 -0.25 0.00 0.05 -0.04 3.06 2.82 2qtyB1 TYR 313 HB3 -0.42 -0.00 0.06 -0.04 2.98 2.58 2qtyB1 TYR 313 HD2 -0.82 0.03 -0.08 -0.04 7.15 6.24 2qtyB1 TYR 313 HE2 0.02 0.12 -0.12 -0.04 6.85 6.82 2qtyB1 TYR 314 H 0.12 0.61 -0.04 -0.55 8.29 8.43 2qtyB1 TYR 314 HA -0.03 0.15 0.79 -0.75 4.56 4.72 2qtyB1 TYR 314 HB2 0.10 0.08 0.01 -0.04 3.06 3.21 2qtyB1 TYR 314 HB3 0.06 -0.14 0.05 -0.04 2.98 2.90 2qtyB1 TYR 314 HD2 0.16 0.03 -0.04 -0.04 7.15 7.25 2qtyB1 TYR 314 HE2 0.27 0.03 -0.10 -0.04 6.85 7.01 2qtyB1 GLY 315 H 0.11 0.53 -0.06 -0.55 8.43 8.47 2qtyB1 GLY 315 HA2 0.07 0.17 0.19 -0.51 4.01 3.93 2qtyB1 GLY 315 HA3 0.05 -0.01 0.23 -0.51 4.01 3.77 2qtyB1 MET 316 H 0.04 0.19 0.16 -0.55 8.47 8.32 2qtyB1 MET 316 HA 0.04 0.05 0.48 -0.75 4.52 4.34 2qtyB1 MET 316 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2qtyB1 MET 316 HB3 0.02 0.04 0.06 -0.04 2.03 2.12 2qtyB1 MET 316 HG2 0.05 0.13 0.13 -0.04 2.63 2.90 2qtyB1 MET 316 HG3 0.04 -0.01 0.02 -0.04 2.56 2.57 2qtyB1 MET 316 HE3 0.05 0.01 -0.01 -0.04 2.10 2.10 2qtyB1 GLU 317 H 0.03 0.09 -0.39 -0.55 8.60 7.78 2qtyB1 GLU 317 HA -0.01 0.03 0.37 -0.75 4.29 3.93 2qtyB1 GLU 317 HB2 0.03 0.27 0.09 -0.04 2.09 2.45 2qtyB1 GLU 317 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 2qtyB1 GLU 317 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2qtyB1 GLU 317 HG3 0.00 -0.04 0.04 -0.04 2.34 2.31 2qtyB1 GLN 318 H 0.03 0.39 -0.43 -0.55 8.47 7.92 2qtyB1 GLN 318 HA -0.08 0.21 0.86 -0.75 4.36 4.59 2qtyB1 GLN 318 HB2 -0.00 0.09 -0.05 -0.04 2.15 2.15 2qtyB1 GLN 318 HB3 -0.15 -0.23 0.11 -0.04 2.02 1.72 2qtyB1 GLN 318 HG2 -0.08 0.07 -0.13 -0.04 2.40 2.22 2qtyB1 GLN 318 HG3 0.01 0.14 -0.12 -0.04 2.39 2.38 2qtyB1 GLN 318 HE21 -0.25 0.02 0.05 -0.04 6.97 6.75 2qtyB1 GLN 318 HE22 -0.02 0.08 0.01 -0.04 7.69 7.71 2qtyB1 VAL 319 H -0.01 0.26 -0.26 -0.55 8.24 7.68 2qtyB1 VAL 319 HA -0.05 0.08 0.57 -0.75 4.13 3.98 2qtyB1 VAL 319 HB 0.01 0.06 0.13 -0.04 2.12 2.28 2qtyB1 VAL 319 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 2qtyB1 VAL 319 HG23 0.06 0.02 -0.06 -0.04 0.95 0.93 2qtyB1 PRO 320 HA -0.22 0.11 0.42 -0.51 4.44 4.24 2qtyB1 PRO 320 HB2 -0.74 -0.19 0.06 -0.04 2.28 1.37 2qtyB1 PRO 320 HB3 -0.70 0.07 0.07 -0.04 2.02 1.42 2qtyB1 PRO 320 HG2 -1.83 0.03 0.07 -0.04 2.03 0.25 2qtyB1 PRO 320 HG3 -0.76 0.09 0.07 -0.04 2.03 1.39 2qtyB1 PRO 320 HD2 -0.13 0.02 0.15 -0.04 3.68 3.68 2qtyB1 PRO 320 HD3 -0.25 0.32 0.34 -0.04 3.65 4.02 2qtyB1 GLU 321 H -0.09 0.20 0.18 -0.55 8.60 8.34 2qtyB1 GLU 321 HA -0.05 0.09 0.24 -0.75 4.29 3.82 2qtyB1 GLU 321 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 2qtyB1 GLU 321 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 2qtyB1 GLU 321 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 2qtyB1 GLU 321 HG3 -0.03 0.06 0.09 -0.04 2.34 2.42 2qtyB1 SER 322 H -0.00 0.08 -0.13 -0.55 8.46 7.86 2qtyB1 SER 322 HA 0.01 0.09 0.31 -0.75 4.49 4.15 2qtyB1 SER 322 HB2 0.14 0.32 -0.14 -0.04 3.95 4.24 2qtyB1 SER 322 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 2qtyB1 TRP 323 H 0.28 0.02 -0.38 -0.55 7.97 7.34 2qtyB1 TRP 323 HA -0.07 0.14 0.37 -0.75 4.62 4.31 2qtyB1 TRP 323 HB2 -0.03 0.06 0.10 -0.04 3.23 3.32 2qtyB1 TRP 323 HB3 -0.03 -0.00 -0.05 -0.04 3.23 3.11 2qtyB1 TRP 323 HD1 -0.02 -0.08 -0.19 -0.04 7.22 6.89 2qtyB1 TRP 323 HE1 0.05 0.04 -0.08 -0.04 10.20 10.18 2qtyB1 TRP 323 HE3 0.00 0.00 -0.05 -0.04 7.59 7.51 2qtyB1 TRP 323 HZ2 0.14 0.00 -0.05 -0.04 7.44 7.50 2qtyB1 TRP 323 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.08 2qtyB1 TRP 323 HH2 -0.13 0.01 -0.02 -0.04 7.19 7.01 2qtyB1 GLN 324 H 0.10 0.56 -0.09 -0.55 8.47 8.50 2qtyB1 GLN 324 HA 0.04 -0.00 0.30 -0.75 4.36 3.94 2qtyB1 GLN 324 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.12 2qtyB1 GLN 324 HB3 -0.09 0.08 0.05 -0.04 2.02 2.02 2qtyB1 GLN 324 HG2 -0.08 -0.03 -0.21 -0.04 2.40 2.03 2qtyB1 GLN 324 HG3 0.10 -0.04 -0.02 -0.04 2.39 2.40 2qtyB1 GLN 324 HE21 0.17 -0.02 -0.07 -0.04 6.97 7.01 2qtyB1 GLN 324 HE22 0.23 -0.01 -0.05 -0.04 7.69 7.81 2qtyB1 GLN 325 H -0.23 0.71 -0.15 -0.55 8.47 8.26 2qtyB1 GLN 325 HA -1.64 -0.06 0.32 -0.75 4.36 2.22 2qtyB1 GLN 325 HB2 -0.19 0.14 0.06 -0.04 2.15 2.11 2qtyB1 GLN 325 HB3 -0.24 -0.04 0.07 -0.04 2.02 1.76 2qtyB1 GLN 325 HG2 -0.63 -0.09 -0.00 -0.04 2.40 1.63 2qtyB1 GLN 325 HG3 -0.30 0.06 0.05 -0.04 2.39 2.16 2qtyB1 GLN 325 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 2qtyB1 GLN 325 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2qtyB1 SER 326 H -0.12 0.33 -0.77 -0.55 8.46 7.35 2qtyB1 SER 326 HA -0.08 0.09 0.77 -0.75 4.49 4.52 2qtyB1 SER 326 HB2 -0.06 0.25 0.20 -0.04 3.95 4.30 2qtyB1 SER 326 HB3 -0.10 -0.15 0.08 -0.04 3.93 3.71 2qtyB1 CYS 327 H -0.07 0.55 -0.10 -0.55 8.50 8.33 2qtyB1 CYS 327 HA 0.00 0.16 0.75 -0.75 4.58 4.75 2qtyB1 CYS 327 HB2 0.12 0.07 0.11 -0.04 2.97 3.23 2qtyB1 CYS 327 HB3 0.12 -0.03 -0.11 -0.04 2.97 2.92 2qtyB1 GLU 328 H 0.03 0.67 0.29 -0.55 8.60 9.04 2qtyB1 GLU 328 HA 0.07 -0.01 0.38 -0.75 4.29 3.98 2qtyB1 GLU 328 HB2 -0.10 0.13 0.10 -0.04 2.09 2.17 2qtyB1 GLU 328 HB3 0.18 -0.12 0.24 -0.04 1.99 2.25 2qtyB1 GLU 328 HG2 0.21 -0.02 -0.23 -0.04 2.34 2.26 2qtyB1 GLU 328 HG3 0.08 0.02 0.01 -0.04 2.34 2.40 2qtyB1 GLY 329 H 0.13 0.15 0.24 -0.55 8.43 8.41 2qtyB1 GLY 329 HA2 0.04 -0.04 0.37 -0.51 4.01 3.88 2qtyB1 GLY 329 HA3 0.15 0.12 0.39 -0.51 4.01 4.16 2qtyB1 PHE 330 H 0.33 0.47 -0.04 -0.55 8.34 8.54 2qtyB1 PHE 330 HA 0.04 0.07 0.32 -0.75 4.62 4.30 2qtyB1 PHE 330 HB2 0.05 -0.07 0.02 -0.04 3.15 3.11 2qtyB1 PHE 330 HB3 0.05 0.27 0.09 -0.04 3.06 3.42 2qtyB1 PHE 330 HD2 0.03 0.08 -0.08 -0.04 7.28 7.27 2qtyB1 PHE 330 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 2qtyB1 PHE 330 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29 2qtyB1 GLU 331 H -0.75 0.08 -0.21 -0.55 8.60 7.17 2qtyB1 GLU 331 HA -0.35 0.13 0.45 -0.75 4.29 3.77 2qtyB1 GLU 331 HB2 -0.39 -0.02 0.07 -0.04 2.09 1.70 2qtyB1 GLU 331 HB3 -0.24 0.04 0.00 -0.04 1.99 1.75 2qtyB1 GLU 331 HG2 -0.75 0.03 -0.06 -0.04 2.34 1.52 2qtyB1 GLU 331 HG3 -1.33 0.02 0.00 -0.04 2.34 0.99 2qtyB1 GLU 332 H -0.13 0.07 -0.21 -0.55 8.60 7.78 2qtyB1 GLU 332 HA -0.04 0.07 0.36 -0.75 4.29 3.92 2qtyB1 GLU 332 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 2qtyB1 GLU 332 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 2qtyB1 GLU 332 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2qtyB1 GLU 332 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 2qtyB1 THR 333 H -0.01 0.54 -0.16 -0.55 8.28 8.10 2qtyB1 THR 333 HA 0.01 0.00 0.38 -0.75 4.39 4.03 2qtyB1 THR 333 HB 0.06 0.15 0.07 -0.04 4.32 4.56 2qtyB1 THR 333 HG23 0.05 -0.00 -0.26 -0.04 1.22 0.97 2qtyB1 ASP 334 H 0.01 0.44 -0.31 -0.55 8.40 7.99 2qtyB1 ASP 334 HA 0.06 0.01 0.47 -0.75 4.63 4.42 2qtyB1 ASP 334 HB2 0.06 0.15 0.14 -0.04 2.71 3.02 2qtyB1 ASP 334 HB3 0.00 0.10 0.08 -0.04 2.70 2.85 2qtyB1 VAL 335 H -0.01 0.51 -0.13 -0.55 8.24 8.07 2qtyB1 VAL 335 HA 0.02 0.02 0.55 -0.75 4.13 3.96 2qtyB1 VAL 335 HB -0.00 0.10 0.13 -0.04 2.12 2.31 2qtyB1 VAL 335 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2qtyB1 VAL 335 HG23 -0.02 0.04 0.02 -0.04 0.95 0.96 2qtyB1 LEU 336 H 0.03 0.56 -0.17 -0.55 8.37 8.24 2qtyB1 LEU 336 HA 0.05 0.03 0.34 -0.75 4.35 4.01 2qtyB1 LEU 336 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 2qtyB1 LEU 336 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.57 2qtyB1 LEU 336 HG 0.02 0.13 0.00 -0.04 1.64 1.76 2qtyB1 LEU 336 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2qtyB1 LEU 336 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.81 2qtyB1 ALA 337 H 0.07 0.46 -0.28 -0.55 8.40 8.10 2qtyB1 ALA 337 HA 0.16 0.02 0.35 -0.75 4.34 4.12 2qtyB1 ALA 337 HB3 0.12 0.01 -0.11 -0.04 1.41 1.40 2qtyB1 GLN 338 H 0.08 0.57 -0.13 -0.55 8.47 8.44 2qtyB1 GLN 338 HA 0.06 -0.03 0.48 -0.75 4.36 4.13 2qtyB1 GLN 338 HB2 0.04 0.15 0.18 -0.04 2.15 2.47 2qtyB1 GLN 338 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 2qtyB1 GLN 338 HG2 0.00 -0.09 0.04 -0.04 2.40 2.31 2qtyB1 GLN 338 HG3 0.03 0.26 0.10 -0.04 2.39 2.75 2qtyB1 GLN 338 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 2qtyB1 GLN 338 HE22 0.02 0.02 -0.18 -0.04 7.69 7.50 2qtyB1 SER 339 H 0.08 0.57 -0.24 -0.55 8.46 8.32 2qtyB1 SER 339 HA 0.04 0.00 0.44 -0.75 4.49 4.22 2qtyB1 SER 339 HB2 0.07 0.11 0.16 -0.04 3.95 4.25 2qtyB1 SER 339 HB3 0.04 -0.03 0.02 -0.04 3.93 3.92 2qtyB1 LEU 340 H 0.19 0.52 -0.16 -0.55 8.37 8.38 2qtyB1 LEU 340 HA 0.34 0.03 0.34 -0.75 4.35 4.31 2qtyB1 LEU 340 HB2 0.35 0.10 0.13 -0.04 1.64 2.18 2qtyB1 LEU 340 HB3 0.36 0.02 -0.11 -0.04 1.64 1.87 2qtyB1 LEU 340 HG 0.16 0.12 0.01 -0.04 1.64 1.89 2qtyB1 LEU 340 HD13 0.05 -0.04 -0.06 -0.04 0.93 0.85 2qtyB1 LEU 340 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 2qtyB1 HIS 341 H 0.31 0.41 -0.27 -0.55 8.41 8.31 2qtyB1 HIS 341 HA -0.27 0.07 0.31 -0.75 4.63 3.99 2qtyB1 HIS 341 HB2 -0.34 0.06 0.13 -0.04 3.26 3.07 2qtyB1 HIS 341 HB3 -0.15 0.14 0.15 -0.04 3.20 3.30 2qtyB1 HIS 341 HD2 -2.09 0.08 -0.13 -0.04 6.97 4.79 2qtyB1 HIS 341 HE1 -0.15 -0.01 -0.04 -0.04 7.75 7.50 2qtyB1 ARG 342 H 0.07 0.45 -0.21 -0.55 8.46 8.21 2qtyB1 ARG 342 HA -0.05 -0.05 0.39 -0.75 4.34 3.88 2qtyB1 ARG 342 HB2 0.02 -0.01 0.11 -0.04 1.90 1.98 2qtyB1 ARG 342 HB3 -0.01 0.08 0.18 -0.04 1.80 2.01 2qtyB1 ARG 342 HG2 -0.05 0.06 -0.19 -0.04 1.67 1.45 2qtyB1 ARG 342 HG3 -0.03 -0.05 0.02 -0.04 1.67 1.57 2qtyB1 ARG 342 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2qtyB1 ARG 342 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2qtyB1 VAL 343 H -0.07 0.58 -0.01 -0.55 8.24 8.18 2qtyB1 VAL 343 HA -0.24 0.04 0.49 -0.75 4.13 3.67 2qtyB1 VAL 343 HB -0.46 0.02 0.12 -0.04 2.12 1.76 2qtyB1 VAL 343 HG13 -0.92 -0.00 -0.06 -0.04 0.97 -0.06 2qtyB1 VAL 343 HG23 -0.15 0.00 0.06 -0.04 0.95 0.83 2qtyB1 PHE 344 H 0.00 0.50 -0.07 -0.55 8.34 8.22 2qtyB1 PHE 344 HA -0.09 0.17 0.83 -0.75 4.62 4.78 2qtyB1 PHE 344 HB2 0.01 0.12 0.10 -0.04 3.15 3.34 2qtyB1 PHE 344 HB3 -0.10 0.08 0.16 -0.04 3.06 3.15 2qtyB1 PHE 344 HD2 -0.11 0.06 0.04 -0.04 7.28 7.22 2qtyB1 PHE 344 HE2 -0.11 0.01 -0.27 -0.04 7.38 6.96 2qtyB1 PHE 344 HZ -0.07 0.04 -0.26 -0.04 7.32 6.98 2qtyB1 GLN 345 H -0.13 0.39 0.04 -0.55 8.47 8.22 2qtyB1 GLN 345 HA -0.08 0.13 0.81 -0.75 4.36 4.47 2qtyB1 GLN 345 HB2 -0.23 0.02 -0.00 -0.04 2.15 1.90 2qtyB1 GLN 345 HB3 -1.17 0.02 0.17 -0.04 2.02 1.00 2qtyB1 GLN 345 HG2 -0.46 -0.09 -0.03 -0.04 2.40 1.78 2qtyB1 GLN 345 HG3 -0.39 -0.08 -0.09 -0.04 2.39 1.79 2qtyB1 GLN 345 HE21 0.05 -0.02 0.02 -0.04 6.97 6.97 2qtyB1 GLN 345 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.57 2qtyB1 GLU 346 H -0.28 0.48 0.25 -0.55 8.60 8.51 2qtyB1 GLU 346 HA -0.13 -0.08 0.48 -0.75 4.29 3.80 2qtyB1 GLU 346 HB2 -0.09 0.20 0.18 -0.04 2.09 2.33 2qtyB1 GLU 346 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 2qtyB1 GLU 346 HG2 0.03 -0.08 0.02 -0.04 2.34 2.27 2qtyB1 GLU 346 HG3 -0.22 0.00 -0.08 -0.04 2.34 2.00 2qtyB1 SER 347 H -0.04 -0.03 0.09 -0.55 8.46 7.94 2qtyB1 SER 347 HA -0.04 0.28 0.47 -0.75 4.49 4.45 2qtyB1 SER 347 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 2qtyB1 SER 347 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93