============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 13 1.000 47.309 -6.471 44.704 -99.200 -91.000 HIS 29 0.900 34.666 -5.998 48.935 -99.200 -91.000 PHE 35 1.000 46.162 -8.259 40.494 -99.200 -91.000 TYR 67 0.840 33.126 3.127 36.035 -99.200 -91.000 TYR 74 0.840 28.293 -6.013 35.303 -99.200 -91.000 PHE 77 1.000 37.628 -9.252 34.208 -99.200 -91.000 PHE 81 1.000 32.494 -6.149 37.486 -99.200 -91.000 TYR 88 0.840 26.303 1.141 45.722 -99.200 -91.000 HIS 89 0.900 23.534 -2.763 44.068 -99.200 -91.000 PHE 92 1.000 22.151 -9.810 43.719 -99.200 -91.000 HIS 98 0.900 16.857 -6.772 40.543 -99.200 -91.000 TRP 103 1.040 7.061 0.127 36.344 -99.200 -91.000 TRP6 103 1.020 9.129 1.257 36.534 -99.200 -91.000 PHE 118 1.000 11.900 21.141 56.637 -99.200 -91.000 TYR 133 0.840 24.555 -0.424 19.192 -99.200 -91.000 PHE 135 1.000 27.432 -2.388 29.875 -99.200 -91.000 TYR 144 0.840 30.299 6.670 22.231 -99.200 -91.000 TYR 166 0.840 19.284 13.681 20.645 -99.200 -91.000 TYR 167 0.840 16.524 20.592 22.467 -99.200 -91.000 HIS 184 0.900 20.846 21.439 39.978 -99.200 -91.000 PHE 185 1.000 16.081 21.236 33.979 -99.200 -91.000 PHE 187 1.000 25.301 14.173 29.064 -99.200 -91.000 PHE 193 1.000 35.689 9.836 40.550 -99.200 -91.000 TYR 202 0.840 35.987 7.151 19.464 -99.200 -91.000 TRP 203 1.040 32.075 14.866 25.644 -99.200 -91.000 TRP6 203 1.020 30.749 13.630 27.158 -99.200 -91.000 PHE 210 1.000 12.527 13.548 23.859 -99.200 -91.000 HIS 211 0.900 14.636 19.691 27.052 -99.200 -91.000 PHE 217 1.000 10.548 11.643 28.957 -99.200 -91.000 TRP 220 1.040 20.962 13.157 31.307 -99.200 -91.000 TRP6 220 1.020 22.261 12.880 33.257 -99.200 -91.000 HIS 226 0.900 24.430 1.063 25.686 -99.200 -91.000 TYR 242 0.840 7.793 4.756 40.977 -99.200 -91.000 PHE 258 1.000 15.777 0.134 26.704 -99.200 -91.000 HIS 260 0.900 16.015 -8.479 33.208 -99.200 -91.000 PHE 264 1.000 25.098 -9.717 37.964 -99.200 -91.000 PHE 266 1.000 15.152 -3.585 32.941 -99.200 -91.000 PHE 269 1.000 31.301 2.046 32.003 -99.200 -91.000 HIS 283 0.900 19.349 18.977 43.918 -99.200 -91.000 PHE 303 1.000 15.935 6.679 58.392 -99.200 -91.000 HIS 314 0.900 32.499 11.095 42.691 -99.200 -91.000 TYR 322 0.840 24.446 18.628 52.588 -99.200 -91.000 TYR 335 0.840 5.851 -0.027 46.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p50A1 VAL 2 HA 0.03 -0.16 0.22 -0.75 4.13 3.47 1p50A1 VAL 2 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 1p50A1 VAL 2 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 1p50A1 VAL 2 HG23 0.04 0.04 -0.05 -0.04 0.95 0.93 1p50A1 ASP 3 H 0.02 0.02 0.10 -0.55 8.40 7.99 1p50A1 ASP 3 HA 0.02 0.19 0.51 -0.75 4.63 4.60 1p50A1 ASP 3 HB2 0.02 -0.09 0.18 -0.04 2.71 2.78 1p50A1 ASP 3 HB3 0.02 0.11 0.12 -0.04 2.70 2.91 1p50A1 GLN 4 H 0.02 0.15 0.17 -0.55 8.47 8.26 1p50A1 GLN 4 HA 0.02 0.18 0.41 -0.75 4.36 4.21 1p50A1 GLN 4 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 1p50A1 GLN 4 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 1p50A1 GLN 4 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1p50A1 GLN 4 HG3 0.02 -0.04 -0.21 -0.04 2.39 2.13 1p50A1 GLN 4 HE21 0.03 0.06 -0.06 -0.04 6.97 6.96 1p50A1 GLN 4 HE22 0.03 -0.07 -0.09 -0.04 7.69 7.51 1p50A1 ALA 5 H 0.02 0.13 0.01 -0.55 8.40 8.01 1p50A1 ALA 5 HA 0.03 0.08 0.35 -0.75 4.34 4.04 1p50A1 ALA 5 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1p50A1 THR 6 H 0.03 0.09 -0.31 -0.55 8.28 7.54 1p50A1 THR 6 HA 0.04 0.02 0.37 -0.75 4.39 4.06 1p50A1 THR 6 HB 0.04 0.21 0.04 -0.04 4.32 4.57 1p50A1 THR 6 HG23 0.05 0.01 -0.05 -0.04 1.22 1.18 1p50A1 LEU 7 H 0.03 0.41 -0.18 -0.55 8.37 8.09 1p50A1 LEU 7 HA 0.05 -0.01 0.38 -0.75 4.35 4.01 1p50A1 LEU 7 HB2 0.02 0.18 0.17 -0.04 1.64 1.97 1p50A1 LEU 7 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.59 1p50A1 LEU 7 HG -0.01 0.07 -0.01 -0.04 1.64 1.65 1p50A1 LEU 7 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1p50A1 LEU 7 HD23 0.00 -0.04 0.04 -0.04 0.89 0.85 1p50A1 ASP 8 H 0.05 0.60 -0.23 -0.55 8.40 8.26 1p50A1 ASP 8 HA 0.06 0.02 0.46 -0.75 4.63 4.42 1p50A1 ASP 8 HB2 0.04 0.17 0.22 -0.04 2.71 3.10 1p50A1 ASP 8 HB3 0.04 -0.04 0.00 -0.04 2.70 2.66 1p50A1 LYS 9 H 0.05 0.63 0.10 -0.55 8.42 8.65 1p50A1 LYS 9 HA 0.05 -0.00 0.39 -0.75 4.32 4.01 1p50A1 LYS 9 HB2 0.05 0.10 0.15 -0.04 1.87 2.13 1p50A1 LYS 9 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 1p50A1 LYS 9 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1p50A1 LYS 9 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 1p50A1 LYS 9 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 1p50A1 LYS 9 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1p50A1 LYS 9 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1p50A1 LYS 9 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1p50A1 LEU 10 H 0.11 0.49 -0.42 -0.55 8.37 8.00 1p50A1 LEU 10 HA 0.19 -0.01 0.44 -0.75 4.35 4.21 1p50A1 LEU 10 HB2 0.19 0.16 0.20 -0.04 1.64 2.15 1p50A1 LEU 10 HB3 0.49 -0.04 -0.02 -0.04 1.64 2.03 1p50A1 LEU 10 HG 0.09 0.31 -0.10 -0.04 1.64 1.90 1p50A1 LEU 10 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1p50A1 LEU 10 HD23 0.13 -0.07 -0.11 -0.04 0.89 0.80 1p50A1 GLU 11 H 0.22 0.64 0.07 -0.55 8.60 8.98 1p50A1 GLU 11 HA 0.32 -0.03 0.33 -0.75 4.29 4.15 1p50A1 GLU 11 HB2 0.12 0.10 0.16 -0.04 2.09 2.43 1p50A1 GLU 11 HB3 0.16 -0.05 0.04 -0.04 1.99 2.10 1p50A1 GLU 11 HG2 0.15 0.35 0.19 -0.04 2.34 2.98 1p50A1 GLU 11 HG3 0.12 -0.06 0.04 -0.04 2.34 2.40 1p50A1 ALA 12 H 0.10 0.63 -0.40 -0.55 8.40 8.19 1p50A1 ALA 12 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 1p50A1 ALA 12 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1p50A1 GLY 13 H 0.06 0.95 0.14 -0.55 8.43 9.03 1p50A1 GLY 13 HA2 -0.00 -0.05 0.40 -0.51 4.01 3.84 1p50A1 GLY 13 HA3 0.04 0.02 0.39 -0.51 4.01 3.95 1p50A1 PHE 14 H 0.07 0.83 -0.07 -0.55 8.34 8.62 1p50A1 PHE 14 HA -0.26 -0.04 0.31 -0.75 4.62 3.87 1p50A1 PHE 14 HB2 -1.07 -0.07 0.00 -0.04 3.15 1.98 1p50A1 PHE 14 HB3 -0.39 0.11 0.06 -0.04 3.06 2.79 1p50A1 PHE 14 HD2 -0.32 0.01 -0.03 -0.04 7.28 6.90 1p50A1 PHE 14 HE2 -0.10 0.16 -0.03 -0.04 7.38 7.36 1p50A1 PHE 14 HZ -0.07 -0.10 -0.04 -0.04 7.32 7.07 1p50A1 LYS 15 H -0.06 0.61 -0.20 -0.55 8.42 8.22 1p50A1 LYS 15 HA -0.38 -0.05 0.42 -0.75 4.32 3.55 1p50A1 LYS 15 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.91 1p50A1 LYS 15 HB3 -0.05 0.16 0.21 -0.04 1.79 2.07 1p50A1 LYS 15 HG2 -0.09 -0.00 -0.24 -0.04 1.46 1.09 1p50A1 LYS 15 HG3 -0.10 -0.05 0.02 -0.04 1.46 1.29 1p50A1 LYS 15 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1p50A1 LYS 15 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1p50A1 LYS 15 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.86 1p50A1 LYS 15 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 1p50A1 LYS 16 H -0.09 0.63 -0.04 -0.55 8.42 8.37 1p50A1 LYS 16 HA -0.08 -0.05 0.35 -0.75 4.32 3.79 1p50A1 LYS 16 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 1p50A1 LYS 16 HB3 -0.06 0.13 0.26 -0.04 1.79 2.08 1p50A1 LYS 16 HG2 -0.05 0.01 -0.14 -0.04 1.46 1.23 1p50A1 LYS 16 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 1p50A1 LYS 16 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1p50A1 LYS 16 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 1p50A1 LYS 16 HE2 -0.04 0.03 0.02 -0.04 2.99 2.97 1p50A1 LYS 16 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.84 1p50A1 LEU 17 H -0.12 0.52 -0.01 -0.55 8.37 8.21 1p50A1 LEU 17 HA -0.08 -0.04 0.37 -0.75 4.35 3.84 1p50A1 LEU 17 HB2 -0.19 0.18 0.14 -0.04 1.64 1.73 1p50A1 LEU 17 HB3 -0.09 -0.04 -0.00 -0.04 1.64 1.47 1p50A1 LEU 17 HG -0.05 0.07 -0.01 -0.04 1.64 1.61 1p50A1 LEU 17 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 1p50A1 LEU 17 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 1p50A1 GLN 18 H -0.38 0.55 -0.17 -0.55 8.47 7.92 1p50A1 GLN 18 HA -0.20 -0.02 0.33 -0.75 4.36 3.72 1p50A1 GLN 18 HB2 -0.36 0.16 0.16 -0.04 2.15 2.07 1p50A1 GLN 18 HB3 -0.25 -0.11 0.09 -0.04 2.02 1.70 1p50A1 GLN 18 HG2 -1.15 0.35 0.10 -0.04 2.40 1.66 1p50A1 GLN 18 HG3 -0.93 -0.13 -0.01 -0.04 2.39 1.28 1p50A1 GLN 18 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1p50A1 GLN 18 HE22 -0.51 -0.05 -0.00 -0.04 7.69 7.09 1p50A1 GLU 19 H -0.14 0.67 -0.43 -0.55 8.60 8.16 1p50A1 GLU 19 HA -0.08 0.07 0.83 -0.75 4.29 4.36 1p50A1 GLU 19 HB2 -0.08 0.12 0.14 -0.04 2.09 2.24 1p50A1 GLU 19 HB3 -0.06 -0.14 0.17 -0.04 1.99 1.92 1p50A1 GLU 19 HG2 -0.07 -0.07 -0.01 -0.04 2.34 2.15 1p50A1 GLU 19 HG3 -0.11 0.24 -0.05 -0.04 2.34 2.38 1p50A1 ALA 20 H -0.08 0.73 -0.09 -0.55 8.40 8.41 1p50A1 ALA 20 HA -0.04 0.07 0.78 -0.75 4.34 4.39 1p50A1 ALA 20 HB3 -0.04 0.01 0.19 -0.04 1.41 1.53 1p50A1 SER 21 H -0.04 0.37 -0.18 -0.55 8.46 8.07 1p50A1 SER 21 HA -0.04 0.09 0.25 -0.75 4.49 4.04 1p50A1 SER 21 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.90 1p50A1 SER 21 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 1p50A1 ASP 22 H -0.02 -0.05 -0.65 -0.55 8.40 7.13 1p50A1 ASP 22 HA -0.01 0.26 0.94 -0.75 4.63 5.06 1p50A1 ASP 22 HB2 -0.01 -0.03 -0.03 -0.04 2.71 2.60 1p50A1 ASP 22 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 1p50A1 CYS 23 H -0.02 0.85 0.12 -0.55 8.50 8.90 1p50A1 CYS 23 HA -0.00 -0.01 0.50 -0.75 4.58 4.31 1p50A1 CYS 23 HB2 -0.02 -0.07 0.20 -0.04 2.97 3.04 1p50A1 CYS 23 HB3 -0.03 0.09 0.19 -0.04 2.97 3.18 1p50A1 LYS 24 H 0.01 0.16 0.21 -0.55 8.42 8.24 1p50A1 LYS 24 HA -0.01 0.24 0.92 -0.75 4.32 4.72 1p50A1 LYS 24 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1p50A1 LYS 24 HB3 0.00 -0.03 0.18 -0.04 1.79 1.90 1p50A1 LYS 24 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.29 1p50A1 LYS 24 HG3 0.00 0.24 -0.16 -0.04 1.46 1.50 1p50A1 LYS 24 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 1p50A1 LYS 24 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1p50A1 LYS 24 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1p50A1 LYS 24 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 1p50A1 SER 25 H 0.00 0.04 -0.08 -0.55 8.46 7.88 1p50A1 SER 25 HA 0.02 0.25 0.49 -0.75 4.49 4.49 1p50A1 SER 25 HB2 0.01 -0.21 -0.58 -0.04 3.95 3.13 1p50A1 SER 25 HB3 0.03 0.31 -0.02 -0.04 3.93 4.20 1p50A1 LEU 26 H 0.01 0.59 0.30 -0.55 8.37 8.73 1p50A1 LEU 26 HA 0.05 0.09 0.38 -0.75 4.35 4.11 1p50A1 LEU 26 HB2 0.02 -0.04 0.23 -0.04 1.64 1.81 1p50A1 LEU 26 HB3 0.21 -0.03 0.03 -0.04 1.64 1.81 1p50A1 LEU 26 HG 0.06 0.20 0.18 -0.04 1.64 2.04 1p50A1 LEU 26 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 1p50A1 LEU 26 HD23 0.13 0.01 -0.02 -0.04 0.89 0.98 1p50A1 LEU 27 H -0.01 0.33 -0.19 -0.55 8.37 7.96 1p50A1 LEU 27 HA 0.00 0.01 0.24 -0.75 4.35 3.84 1p50A1 LEU 27 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.59 1p50A1 LEU 27 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 1p50A1 LEU 27 HG 0.00 0.05 -0.34 -0.04 1.64 1.32 1p50A1 LEU 27 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1p50A1 LEU 27 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1p50A1 LYS 28 H -0.00 0.11 -0.37 -0.55 8.42 7.60 1p50A1 LYS 28 HA -0.00 0.03 0.34 -0.75 4.32 3.94 1p50A1 LYS 28 HB2 -0.03 -0.08 0.01 -0.04 1.87 1.74 1p50A1 LYS 28 HB3 -0.03 0.13 0.01 -0.04 1.79 1.86 1p50A1 LYS 28 HG2 -0.04 0.00 -0.31 -0.04 1.46 1.07 1p50A1 LYS 28 HG3 -0.06 -0.05 -0.12 -0.04 1.46 1.19 1p50A1 LYS 28 HD2 -0.04 -0.12 0.02 -0.04 1.69 1.50 1p50A1 LYS 28 HD3 -0.03 0.25 -0.03 -0.04 1.68 1.83 1p50A1 LYS 28 HE2 -0.04 0.08 -0.10 -0.04 2.99 2.88 1p50A1 LYS 28 HE3 -0.05 -0.08 -0.11 -0.04 2.99 2.71 1p50A1 LYS 29 H -0.05 0.42 -0.15 -0.55 8.42 8.08 1p50A1 LYS 29 HA -0.11 -0.01 0.23 -0.75 4.32 3.67 1p50A1 LYS 29 HB2 -0.12 0.03 0.02 -0.04 1.87 1.76 1p50A1 LYS 29 HB3 -0.20 0.03 0.06 -0.04 1.79 1.63 1p50A1 LYS 29 HG2 -0.89 -0.01 -0.19 -0.04 1.46 0.33 1p50A1 LYS 29 HG3 -0.25 -0.05 0.06 -0.04 1.46 1.18 1p50A1 LYS 29 HD2 -0.10 0.03 -0.03 -0.04 1.69 1.54 1p50A1 LYS 29 HD3 -0.13 -0.01 -0.05 -0.04 1.68 1.44 1p50A1 LYS 29 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 1p50A1 LYS 29 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.82 1p50A1 HIS 30 H 0.03 0.31 -0.75 -0.55 8.41 7.45 1p50A1 HIS 30 HA 0.03 0.16 1.06 -0.75 4.63 5.14 1p50A1 HIS 30 HB2 0.00 0.08 -0.07 -0.04 3.26 3.23 1p50A1 HIS 30 HB3 0.03 -0.07 0.03 -0.04 3.20 3.14 1p50A1 HIS 30 HD2 0.01 -0.06 -0.09 -0.04 6.97 6.78 1p50A1 HIS 30 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 1p50A1 LEU 31 H 0.09 0.64 0.08 -0.55 8.37 8.63 1p50A1 LEU 31 HA 0.11 0.01 0.70 -0.75 4.35 4.41 1p50A1 LEU 31 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 1p50A1 LEU 31 HB3 0.11 0.06 0.22 -0.04 1.64 1.99 1p50A1 LEU 31 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 1p50A1 LEU 31 HD13 0.19 -0.03 -0.08 -0.04 0.93 0.97 1p50A1 LEU 31 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1p50A1 THR 32 H 0.10 0.30 0.10 -0.55 8.28 8.23 1p50A1 THR 32 HA 0.15 0.24 0.60 -0.75 4.39 4.63 1p50A1 THR 32 HB 0.08 -0.06 0.14 -0.04 4.32 4.44 1p50A1 THR 32 HG23 0.08 0.10 -0.06 -0.04 1.22 1.30 1p50A1 LYS 33 H 0.12 0.22 0.15 -0.55 8.42 8.36 1p50A1 LYS 33 HA -0.15 0.09 0.39 -0.75 4.32 3.90 1p50A1 LYS 33 HB2 0.15 0.07 0.15 -0.04 1.87 2.21 1p50A1 LYS 33 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 1p50A1 LYS 33 HG2 0.06 -0.03 0.01 -0.04 1.46 1.45 1p50A1 LYS 33 HG3 0.04 0.02 0.07 -0.04 1.46 1.54 1p50A1 LYS 33 HD2 0.16 0.04 0.02 -0.04 1.69 1.88 1p50A1 LYS 33 HD3 0.09 0.00 -0.00 -0.04 1.68 1.73 1p50A1 LYS 33 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 1p50A1 LYS 33 HE3 0.17 0.02 0.01 -0.04 2.99 3.13 1p50A1 ASP 34 H 0.05 0.09 -0.16 -0.55 8.40 7.84 1p50A1 ASP 34 HA 0.03 0.08 0.36 -0.75 4.63 4.34 1p50A1 ASP 34 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 1p50A1 ASP 34 HB3 0.03 0.07 0.00 -0.04 2.70 2.76 1p50A1 VAL 35 H 0.06 0.04 -0.20 -0.55 8.24 7.59 1p50A1 VAL 35 HA 0.06 0.05 0.30 -0.75 4.13 3.79 1p50A1 VAL 35 HB 0.09 0.01 0.17 -0.04 2.12 2.34 1p50A1 VAL 35 HG13 0.10 0.01 -0.24 -0.04 0.97 0.79 1p50A1 VAL 35 HG23 0.08 0.04 0.13 -0.04 0.95 1.16 1p50A1 PHE 36 H 0.10 0.72 -0.24 -0.55 8.34 8.37 1p50A1 PHE 36 HA -0.09 -0.02 0.34 -0.75 4.62 4.11 1p50A1 PHE 36 HB2 -0.45 0.15 -0.04 -0.04 3.15 2.76 1p50A1 PHE 36 HB3 -0.40 -0.03 0.19 -0.04 3.06 2.78 1p50A1 PHE 36 HD2 -0.29 0.00 -0.03 -0.04 7.28 6.92 1p50A1 PHE 36 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.20 1p50A1 PHE 36 HZ 0.02 -0.13 -0.34 -0.04 7.32 6.83 1p50A1 ASP 37 H 0.00 0.57 0.11 -0.55 8.40 8.54 1p50A1 ASP 37 HA -0.28 -0.05 0.36 -0.75 4.63 3.91 1p50A1 ASP 37 HB2 -0.02 0.09 0.09 -0.04 2.71 2.82 1p50A1 ASP 37 HB3 -0.05 -0.04 0.04 -0.04 2.70 2.61 1p50A1 SER 38 H -0.03 0.47 -0.53 -0.55 8.46 7.82 1p50A1 SER 38 HA -0.04 -0.01 0.39 -0.75 4.49 4.08 1p50A1 SER 38 HB2 -0.00 -0.11 0.11 -0.04 3.95 3.92 1p50A1 SER 38 HB3 0.00 0.12 0.10 -0.04 3.93 4.12 1p50A1 ILE 39 H -0.10 0.50 -0.18 -0.55 8.25 7.92 1p50A1 ILE 39 HA -0.07 0.19 1.04 -0.75 4.18 4.59 1p50A1 ILE 39 HB 0.05 -0.10 0.05 -0.04 1.89 1.85 1p50A1 ILE 39 HG12 0.04 0.46 0.22 -0.04 1.49 2.17 1p50A1 ILE 39 HG13 0.13 -0.10 -0.03 -0.04 1.21 1.16 1p50A1 ILE 39 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1p50A1 ILE 39 HD13 0.26 -0.06 -0.06 -0.04 0.88 0.98 1p50A1 LYS 40 H -0.24 0.67 0.24 -0.55 8.42 8.54 1p50A1 LYS 40 HA -0.08 -0.09 0.35 -0.75 4.32 3.75 1p50A1 LYS 40 HB2 -0.45 -0.06 0.03 -0.04 1.87 1.35 1p50A1 LYS 40 HB3 -1.14 -0.01 0.05 -0.04 1.79 0.64 1p50A1 LYS 40 HG2 -0.44 0.17 0.06 -0.04 1.46 1.22 1p50A1 LYS 40 HG3 -0.27 0.03 -0.08 -0.04 1.46 1.10 1p50A1 LYS 40 HD2 -0.43 -0.03 -0.06 -0.04 1.69 1.12 1p50A1 LYS 40 HD3 -1.14 -0.06 -0.18 -0.04 1.68 0.25 1p50A1 LYS 40 HE2 -0.11 -0.03 -0.00 -0.04 2.99 2.80 1p50A1 LYS 40 HE3 -0.19 -0.06 0.10 -0.04 2.99 2.80 1p50A1 ASN 41 H -0.10 0.10 -0.60 -0.55 8.53 7.38 1p50A1 ASN 41 HA -0.04 0.11 0.70 -0.75 4.76 4.78 1p50A1 ASN 41 HB2 -0.06 0.03 0.00 -0.04 2.88 2.81 1p50A1 ASN 41 HB3 -0.04 -0.00 0.03 -0.04 2.79 2.74 1p50A1 ASN 41 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 1p50A1 ASN 41 HD22 -0.02 0.09 0.08 -0.04 7.74 7.84 1p50A1 LYS 42 H -0.05 0.92 0.09 -0.55 8.42 8.82 1p50A1 LYS 42 HA -0.07 0.05 0.52 -0.75 4.32 4.07 1p50A1 LYS 42 HB2 -0.26 0.16 0.19 -0.04 1.87 1.93 1p50A1 LYS 42 HB3 -0.33 -0.10 0.05 -0.04 1.79 1.36 1p50A1 LYS 42 HG2 -0.14 -0.06 0.12 -0.04 1.46 1.33 1p50A1 LYS 42 HG3 -0.10 -0.05 0.07 -0.04 1.46 1.34 1p50A1 LYS 42 HD2 -0.12 0.04 0.30 -0.04 1.69 1.86 1p50A1 LYS 42 HD3 -0.27 0.15 0.19 -0.04 1.68 1.71 1p50A1 LYS 42 HE2 -0.07 -0.05 0.10 -0.04 2.99 2.93 1p50A1 LYS 42 HE3 -0.07 0.04 0.14 -0.04 2.99 3.05 1p50A1 LYS 43 H -0.07 0.26 0.24 -0.55 8.42 8.30 1p50A1 LYS 43 HA 0.12 0.24 0.62 -0.75 4.32 4.54 1p50A1 LYS 43 HB2 0.03 0.19 -0.29 -0.04 1.87 1.77 1p50A1 LYS 43 HB3 0.02 -0.04 -0.06 -0.04 1.79 1.67 1p50A1 LYS 43 HG2 0.06 -0.17 -0.02 -0.04 1.46 1.30 1p50A1 LYS 43 HG3 0.08 0.04 -0.16 -0.04 1.46 1.38 1p50A1 LYS 43 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1p50A1 LYS 43 HD3 0.03 0.12 -0.03 -0.04 1.68 1.77 1p50A1 LYS 43 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1p50A1 LYS 43 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1p50A1 THR 44 H 0.10 0.29 0.14 -0.55 8.28 8.27 1p50A1 THR 44 HA 0.01 0.31 0.99 -0.75 4.39 4.95 1p50A1 THR 44 HB 0.05 -0.07 0.09 -0.04 4.32 4.35 1p50A1 THR 44 HG23 0.14 0.05 -0.18 -0.04 1.22 1.19 1p50A1 GLY 45 H 0.02 0.17 0.15 -0.55 8.43 8.23 1p50A1 GLY 45 HA2 0.01 0.13 0.35 -0.51 4.01 3.99 1p50A1 GLY 45 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1p50A1 MET 46 H 0.04 -0.16 -0.91 -0.55 8.47 6.89 1p50A1 MET 46 HA 0.02 0.28 0.88 -0.75 4.52 4.95 1p50A1 MET 46 HB2 0.04 -0.14 0.02 -0.04 2.15 2.04 1p50A1 MET 46 HB3 0.03 0.11 0.16 -0.04 2.03 2.29 1p50A1 MET 46 HG2 0.01 0.14 -0.09 -0.04 2.63 2.65 1p50A1 MET 46 HG3 0.01 -0.14 -0.21 -0.04 2.56 2.18 1p50A1 MET 46 HE3 0.01 0.04 0.05 -0.04 2.10 2.15 1p50A1 GLY 47 H 0.04 0.59 -0.11 -0.55 8.43 8.41 1p50A1 GLY 47 HA2 0.05 0.06 0.31 -0.51 4.01 3.92 1p50A1 GLY 47 HA3 0.05 0.03 0.29 -0.51 4.01 3.86 1p50A1 ALA 48 H 0.09 -0.15 -0.52 -0.55 8.40 7.28 1p50A1 ALA 48 HA 0.09 0.14 0.60 -0.75 4.34 4.42 1p50A1 ALA 48 HB3 0.13 -0.01 -0.00 -0.04 1.41 1.50 1p50A1 THR 49 H 0.08 0.13 0.25 -0.55 8.28 8.19 1p50A1 THR 49 HA 0.33 0.37 0.95 -0.75 4.39 5.28 1p50A1 THR 49 HB 0.12 0.13 0.16 -0.04 4.32 4.69 1p50A1 THR 49 HG23 0.09 0.09 -0.13 -0.04 1.22 1.22 1p50A1 LEU 50 H 0.23 0.43 0.11 -0.55 8.37 8.59 1p50A1 LEU 50 HA -0.50 0.07 0.30 -0.75 4.35 3.47 1p50A1 LEU 50 HB2 0.29 0.14 0.04 -0.04 1.64 2.07 1p50A1 LEU 50 HB3 0.09 0.04 0.04 -0.04 1.64 1.77 1p50A1 LEU 50 HG 0.07 -0.07 -0.04 -0.04 1.64 1.56 1p50A1 LEU 50 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1p50A1 LEU 50 HD23 0.17 0.02 -0.03 -0.04 0.89 1.01 1p50A1 LEU 51 H 0.04 0.11 -0.37 -0.55 8.37 7.60 1p50A1 LEU 51 HA 0.04 0.10 0.49 -0.75 4.35 4.23 1p50A1 LEU 51 HB2 0.06 0.05 0.06 -0.04 1.64 1.77 1p50A1 LEU 51 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 1p50A1 LEU 51 HG 0.03 0.04 -0.16 -0.04 1.64 1.51 1p50A1 LEU 51 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1p50A1 LEU 51 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 1p50A1 ASP 52 H 0.01 0.17 -0.09 -0.55 8.40 7.94 1p50A1 ASP 52 HA 0.03 0.10 0.41 -0.75 4.63 4.42 1p50A1 ASP 52 HB2 0.02 0.06 0.15 -0.04 2.71 2.91 1p50A1 ASP 52 HB3 0.06 0.06 0.17 -0.04 2.70 2.95 1p50A1 VAL 53 H -0.10 0.10 -0.82 -0.55 8.24 6.88 1p50A1 VAL 53 HA -0.03 0.28 0.96 -0.75 4.13 4.59 1p50A1 VAL 53 HB -0.33 0.04 0.13 -0.04 2.12 1.92 1p50A1 VAL 53 HG13 -0.20 0.13 -0.01 -0.04 0.97 0.85 1p50A1 VAL 53 HG23 -0.59 0.04 -0.16 -0.04 0.95 0.20 1p50A1 ILE 54 H -0.07 0.58 0.19 -0.55 8.25 8.40 1p50A1 ILE 54 HA -0.05 0.21 0.80 -0.75 4.18 4.39 1p50A1 ILE 54 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 1p50A1 ILE 54 HG12 0.03 0.30 0.10 -0.04 1.49 1.88 1p50A1 ILE 54 HG13 0.03 0.00 -0.27 -0.04 1.21 0.93 1p50A1 ILE 54 HG23 -0.06 0.01 -0.03 -0.04 0.93 0.81 1p50A1 ILE 54 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.86 1p50A1 GLN 55 H 0.01 0.43 -0.13 -0.55 8.47 8.24 1p50A1 GLN 55 HA 0.02 -0.04 0.39 -0.75 4.36 3.98 1p50A1 GLN 55 HB2 0.02 0.34 0.20 -0.04 2.15 2.67 1p50A1 GLN 55 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1p50A1 GLN 55 HG2 0.00 0.05 -0.13 -0.04 2.40 2.28 1p50A1 GLN 55 HG3 0.01 -0.12 0.05 -0.04 2.39 2.29 1p50A1 GLN 55 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 1p50A1 GLN 55 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.61 1p50A1 SER 56 H 0.06 0.22 -0.26 -0.55 8.46 7.94 1p50A1 SER 56 HA 0.01 -0.01 0.19 -0.75 4.49 3.93 1p50A1 SER 56 HB2 0.08 0.04 -0.21 -0.04 3.95 3.83 1p50A1 SER 56 HB3 0.25 0.06 -0.16 -0.04 3.93 4.04 1p50A1 GLY 57 H 0.04 0.28 -0.49 -0.55 8.43 7.72 1p50A1 GLY 57 HA2 0.05 -0.10 0.33 -0.51 4.01 3.78 1p50A1 GLY 57 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1p50A1 VAL 58 H 0.01 0.46 -0.04 -0.55 8.24 8.12 1p50A1 VAL 58 HA -0.01 0.03 0.37 -0.75 4.13 3.77 1p50A1 VAL 58 HB 0.00 0.05 0.18 -0.04 2.12 2.32 1p50A1 VAL 58 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1p50A1 VAL 58 HG23 0.01 0.04 -0.03 -0.04 0.95 0.94 1p50A1 GLU 59 H -0.02 0.55 -0.02 -0.55 8.60 8.57 1p50A1 GLU 59 HA -0.04 0.06 0.43 -0.75 4.29 3.98 1p50A1 GLU 59 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 1p50A1 GLU 59 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.90 1p50A1 GLU 59 HG2 -0.02 0.15 0.05 -0.04 2.34 2.48 1p50A1 GLU 59 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.23 1p50A1 ASN 60 H -0.04 0.43 -0.58 -0.55 8.53 7.79 1p50A1 ASN 60 HA -0.14 0.13 0.85 -0.75 4.76 4.85 1p50A1 ASN 60 HB2 -0.09 0.34 0.12 -0.04 2.88 3.21 1p50A1 ASN 60 HB3 -0.38 -0.15 0.10 -0.04 2.79 2.32 1p50A1 ASN 60 HD21 -0.37 -0.04 -0.15 -0.04 7.03 6.43 1p50A1 ASN 60 HD22 -0.41 0.01 -0.04 -0.04 7.74 7.26 1p50A1 LEU 61 H -0.04 0.29 -0.25 -0.55 8.37 7.84 1p50A1 LEU 61 HA 0.00 0.15 0.38 -0.75 4.35 4.14 1p50A1 LEU 61 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.57 1p50A1 LEU 61 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 1p50A1 LEU 61 HG -0.03 0.18 0.09 -0.04 1.64 1.84 1p50A1 LEU 61 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.84 1p50A1 LEU 61 HD23 -0.03 0.00 0.07 -0.04 0.89 0.89 1p50A1 ASP 62 H 0.01 0.02 -0.54 -0.55 8.40 7.34 1p50A1 ASP 62 HA 0.06 0.08 0.42 -0.75 4.63 4.44 1p50A1 ASP 62 HB2 0.11 -0.00 0.13 -0.04 2.71 2.90 1p50A1 ASP 62 HB3 0.04 -0.02 0.05 -0.04 2.70 2.72 1p50A1 SER 63 H 0.12 0.47 -0.64 -0.55 8.46 7.87 1p50A1 SER 63 HA 0.37 -0.07 0.38 -0.75 4.49 4.42 1p50A1 SER 63 HB2 0.09 0.06 -0.12 -0.04 3.95 3.94 1p50A1 SER 63 HB3 0.11 -0.35 -0.06 -0.04 3.93 3.60 1p50A1 GLY 64 H 0.04 -0.06 0.17 -0.55 8.43 8.04 1p50A1 GLY 64 HA2 0.03 0.31 0.76 -0.51 4.01 4.61 1p50A1 GLY 64 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1p50A1 VAL 65 H -0.07 -0.07 0.14 -0.55 8.24 7.69 1p50A1 VAL 65 HA -0.07 0.21 0.85 -0.75 4.13 4.36 1p50A1 VAL 65 HB -0.26 -0.10 0.17 -0.04 2.12 1.90 1p50A1 VAL 65 HG13 -0.27 -0.04 -0.10 -0.04 0.97 0.52 1p50A1 VAL 65 HG23 -0.29 0.03 -0.05 -0.04 0.95 0.60 1p50A1 GLY 66 H -0.12 0.06 0.06 -0.55 8.43 7.89 1p50A1 GLY 66 HA2 0.02 0.04 0.21 -0.51 4.01 3.77 1p50A1 GLY 66 HA3 -0.04 0.17 0.55 -0.51 4.01 4.18 1p50A1 ILE 67 H -0.30 0.06 -0.22 -0.55 8.25 7.24 1p50A1 ILE 67 HA -0.13 0.41 1.13 -0.75 4.18 4.84 1p50A1 ILE 67 HB -0.40 0.06 -0.05 -0.04 1.89 1.46 1p50A1 ILE 67 HG12 -0.34 -0.09 -0.14 -0.04 1.49 0.88 1p50A1 ILE 67 HG13 -0.45 -0.00 -0.37 -0.04 1.21 0.35 1p50A1 ILE 67 HG23 -0.20 0.00 -0.29 -0.04 0.93 0.40 1p50A1 ILE 67 HD13 -0.85 0.01 -0.19 -0.04 0.88 -0.19 1p50A1 TYR 68 H -0.07 0.56 0.32 -0.55 8.29 8.55 1p50A1 TYR 68 HA -0.35 0.11 0.79 -0.75 4.56 4.35 1p50A1 TYR 68 HB2 -0.29 0.10 -0.02 -0.04 3.06 2.81 1p50A1 TYR 68 HB3 -1.28 0.02 -0.04 -0.04 2.98 1.64 1p50A1 TYR 68 HD2 -0.89 0.01 -0.31 -0.04 7.15 5.92 1p50A1 TYR 68 HE2 -0.06 -0.05 -0.20 -0.04 6.85 6.50 1p50A1 ALA 69 H -0.22 0.65 0.20 -0.55 8.40 8.49 1p50A1 ALA 69 HA 0.01 0.16 0.85 -0.75 4.34 4.60 1p50A1 ALA 69 HB3 -0.74 0.02 -0.04 -0.04 1.41 0.62 1p50A1 PRO 70 HA 0.40 0.13 0.41 -0.51 4.44 4.87 1p50A1 PRO 70 HB2 0.14 -0.12 -0.00 -0.04 2.28 2.26 1p50A1 PRO 70 HB3 0.15 0.07 0.09 -0.04 2.02 2.29 1p50A1 PRO 70 HG2 0.07 -0.08 -0.10 -0.04 2.03 1.88 1p50A1 PRO 70 HG3 0.17 0.27 0.00 -0.04 2.03 2.44 1p50A1 PRO 70 HD2 0.07 -0.03 0.11 -0.04 3.68 3.79 1p50A1 PRO 70 HD3 0.10 0.44 -0.04 -0.04 3.65 4.10 1p50A1 ASP 71 H 0.17 0.15 -0.44 -0.55 8.40 7.73 1p50A1 ASP 71 HA -0.17 0.08 0.38 -0.75 4.63 4.16 1p50A1 ASP 71 HB2 -0.07 -0.05 0.11 -0.04 2.71 2.66 1p50A1 ASP 71 HB3 -0.00 0.33 0.10 -0.04 2.70 3.09 1p50A1 ALA 72 H -0.24 0.24 0.08 -0.55 8.40 7.93 1p50A1 ALA 72 HA 0.36 0.12 0.30 -0.75 4.34 4.38 1p50A1 ALA 72 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1p50A1 GLU 73 H 0.04 0.07 -0.35 -0.55 8.60 7.81 1p50A1 GLU 73 HA 0.07 0.10 0.40 -0.75 4.29 4.11 1p50A1 GLU 73 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1p50A1 GLU 73 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 1p50A1 GLU 73 HG2 0.03 0.02 -0.07 -0.04 2.34 2.28 1p50A1 GLU 73 HG3 0.03 0.05 0.09 -0.04 2.34 2.46 1p50A1 SER 74 H 0.06 0.38 -0.15 -0.55 8.46 8.21 1p50A1 SER 74 HA 0.38 0.00 0.28 -0.75 4.49 4.39 1p50A1 SER 74 HB2 -0.17 0.10 0.04 -0.04 3.95 3.88 1p50A1 SER 74 HB3 0.04 0.07 0.01 -0.04 3.93 4.01 1p50A1 TYR 75 H -0.08 0.41 -0.57 -0.55 8.29 7.50 1p50A1 TYR 75 HA -0.97 0.05 0.32 -0.75 4.56 3.21 1p50A1 TYR 75 HB2 -0.11 0.27 0.12 -0.04 3.06 3.31 1p50A1 TYR 75 HB3 -0.25 -0.01 -0.05 -0.04 2.98 2.63 1p50A1 TYR 75 HD2 -0.48 -0.02 -0.02 -0.04 7.15 6.58 1p50A1 TYR 75 HE2 -0.05 0.03 -0.10 -0.04 6.85 6.69 1p50A1 ARG 76 H 0.11 0.39 -0.04 -0.55 8.46 8.37 1p50A1 ARG 76 HA 0.17 0.20 0.96 -0.75 4.34 4.92 1p50A1 ARG 76 HB2 0.09 0.00 0.12 -0.04 1.90 2.07 1p50A1 ARG 76 HB3 0.08 0.03 0.04 -0.04 1.80 1.91 1p50A1 ARG 76 HG2 0.22 0.08 -0.07 -0.04 1.67 1.86 1p50A1 ARG 76 HG3 0.24 -0.05 -0.12 -0.04 1.67 1.70 1p50A1 ARG 76 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.23 1p50A1 ARG 76 HD3 0.07 0.03 -0.00 -0.04 3.22 3.27 1p50A1 THR 77 H 0.04 0.54 0.12 -0.55 8.28 8.43 1p50A1 THR 77 HA -0.13 0.07 0.39 -0.75 4.39 3.97 1p50A1 THR 77 HB -0.15 -0.04 -0.05 -0.04 4.32 4.03 1p50A1 THR 77 HG23 -0.70 0.01 -0.20 -0.04 1.22 0.28 1p50A1 PHE 78 H 0.24 0.37 -0.35 -0.55 8.34 8.04 1p50A1 PHE 78 HA 0.11 0.25 0.81 -0.75 4.62 5.03 1p50A1 PHE 78 HB2 0.47 0.15 0.01 -0.04 3.15 3.73 1p50A1 PHE 78 HB3 0.19 -0.08 0.09 -0.04 3.06 3.22 1p50A1 PHE 78 HD2 0.09 0.13 -0.01 -0.04 7.28 7.44 1p50A1 PHE 78 HE2 0.04 -0.04 -0.19 -0.04 7.38 7.15 1p50A1 PHE 78 HZ 0.05 0.05 -0.27 -0.04 7.32 7.10 1p50A1 GLY 79 H 0.17 0.32 -0.71 -0.55 8.43 7.66 1p50A1 GLY 79 HA2 0.30 0.06 0.37 -0.51 4.01 4.23 1p50A1 GLY 79 HA3 0.18 0.12 0.32 -0.51 4.01 4.12 1p50A1 PRO 80 HA 0.10 -0.01 0.34 -0.51 4.44 4.36 1p50A1 PRO 80 HB2 0.10 0.05 -0.06 -0.04 2.28 2.34 1p50A1 PRO 80 HB3 0.07 -0.02 0.04 -0.04 2.02 2.07 1p50A1 PRO 80 HG2 0.04 0.12 -0.03 -0.04 2.03 2.12 1p50A1 PRO 80 HG3 0.06 -0.01 0.02 -0.04 2.03 2.06 1p50A1 PRO 80 HD2 0.10 0.04 -0.52 -0.04 3.68 3.26 1p50A1 PRO 80 HD3 0.08 0.12 -0.03 -0.04 3.65 3.78 1p50A1 LEU 81 H 0.21 0.88 -0.35 -0.55 8.37 8.56 1p50A1 LEU 81 HA 0.06 0.16 0.80 -0.75 4.35 4.61 1p50A1 LEU 81 HB2 0.10 -0.03 -0.03 -0.04 1.64 1.64 1p50A1 LEU 81 HB3 0.07 -0.03 0.09 -0.04 1.64 1.73 1p50A1 LEU 81 HG -0.23 -0.05 -0.30 -0.04 1.64 1.03 1p50A1 LEU 81 HD13 0.02 0.00 -0.12 -0.04 0.93 0.80 1p50A1 LEU 81 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1p50A1 PHE 82 H 0.30 0.23 -0.06 -0.55 8.34 8.26 1p50A1 PHE 82 HA 0.03 -0.05 0.28 -0.75 4.62 4.12 1p50A1 PHE 82 HB2 0.16 0.07 0.00 -0.04 3.15 3.34 1p50A1 PHE 82 HB3 0.13 0.00 -0.06 -0.04 3.06 3.09 1p50A1 PHE 82 HD2 0.13 -0.01 -0.13 -0.04 7.28 7.23 1p50A1 PHE 82 HE2 -0.20 -0.03 -0.19 -0.04 7.38 6.92 1p50A1 PHE 82 HZ -0.31 0.22 -0.49 -0.04 7.32 6.70 1p50A1 ASP 83 H 0.26 0.70 -0.09 -0.55 8.40 8.73 1p50A1 ASP 83 HA 0.26 -0.02 0.28 -0.75 4.63 4.40 1p50A1 ASP 83 HB2 0.14 0.16 -0.04 -0.04 2.71 2.93 1p50A1 ASP 83 HB3 0.14 -0.08 -0.07 -0.04 2.70 2.66 1p50A1 PRO 84 HA -0.03 -0.01 0.45 -0.51 4.44 4.34 1p50A1 PRO 84 HB2 -0.35 0.02 0.02 -0.04 2.28 1.93 1p50A1 PRO 84 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.05 1p50A1 PRO 84 HG2 -0.10 0.08 0.11 -0.04 2.03 2.08 1p50A1 PRO 84 HG3 0.03 0.09 0.18 -0.04 2.03 2.29 1p50A1 PRO 84 HD2 0.07 0.14 -0.47 -0.04 3.68 3.38 1p50A1 PRO 84 HD3 0.07 0.02 0.04 -0.04 3.65 3.73 1p50A1 ILE 85 H -0.12 0.51 -0.31 -0.55 8.25 7.78 1p50A1 ILE 85 HA -0.25 0.02 0.41 -0.75 4.18 3.60 1p50A1 ILE 85 HB -0.10 0.12 0.08 -0.04 1.89 1.95 1p50A1 ILE 85 HG12 -0.01 -0.02 -0.14 -0.04 1.49 1.27 1p50A1 ILE 85 HG13 -0.13 0.19 -0.07 -0.04 1.21 1.16 1p50A1 ILE 85 HG23 -0.09 -0.04 -0.20 -0.04 0.93 0.56 1p50A1 ILE 85 HD13 -0.15 -0.04 -0.23 -0.04 0.88 0.42 1p50A1 ILE 86 H 0.08 0.89 0.05 -0.55 8.25 8.72 1p50A1 ILE 86 HA 0.16 -0.04 0.32 -0.75 4.18 3.86 1p50A1 ILE 86 HB 0.24 0.17 0.09 -0.04 1.89 2.34 1p50A1 ILE 86 HG12 0.20 0.16 0.01 -0.04 1.49 1.82 1p50A1 ILE 86 HG13 0.11 -0.05 -0.12 -0.04 1.21 1.11 1p50A1 ILE 86 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.82 1p50A1 ILE 86 HD13 0.05 -0.04 -0.00 -0.04 0.88 0.84 1p50A1 ASP 87 H 0.14 0.56 -0.24 -0.55 8.40 8.31 1p50A1 ASP 87 HA 0.25 -0.04 0.34 -0.75 4.63 4.42 1p50A1 ASP 87 HB2 0.17 0.20 0.04 -0.04 2.71 3.08 1p50A1 ASP 87 HB3 0.07 0.14 0.11 -0.04 2.70 2.98 1p50A1 ASP 88 H 0.02 0.57 -0.17 -0.55 8.40 8.27 1p50A1 ASP 88 HA 0.08 -0.01 0.43 -0.75 4.63 4.38 1p50A1 ASP 88 HB2 0.03 0.17 0.17 -0.04 2.71 3.03 1p50A1 ASP 88 HB3 0.11 -0.02 0.19 -0.04 2.70 2.93 1p50A1 TYR 89 H 0.12 0.61 0.04 -0.55 8.29 8.50 1p50A1 TYR 89 HA -0.07 0.02 0.37 -0.75 4.56 4.13 1p50A1 TYR 89 HB2 -0.14 -0.07 0.06 -0.04 3.06 2.87 1p50A1 TYR 89 HB3 -0.30 0.07 0.06 -0.04 2.98 2.76 1p50A1 TYR 89 HD2 -0.69 0.01 -0.10 -0.04 7.15 6.33 1p50A1 TYR 89 HE2 -0.14 0.09 -0.03 -0.04 6.85 6.73 1p50A1 HIS 90 H 0.08 0.56 -0.15 -0.55 8.41 8.35 1p50A1 HIS 90 HA -0.14 0.02 0.56 -0.75 4.63 4.32 1p50A1 HIS 90 HB2 0.06 0.13 -0.00 -0.04 3.26 3.40 1p50A1 HIS 90 HB3 0.03 0.20 0.18 -0.04 3.20 3.58 1p50A1 HIS 90 HD2 0.00 0.04 0.06 -0.04 6.97 7.03 1p50A1 HIS 90 HE1 0.12 0.28 0.02 -0.04 7.75 8.13 1p50A1 GLY 91 H -0.02 0.33 -0.74 -0.55 8.43 7.45 1p50A1 GLY 91 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1p50A1 GLY 91 HA3 0.01 -0.01 0.43 -0.51 4.01 3.93 1p50A1 GLY 92 H 0.11 0.69 -0.02 -0.55 8.43 8.67 1p50A1 GLY 92 HA2 0.10 -0.13 0.32 -0.51 4.01 3.79 1p50A1 GLY 92 HA3 0.08 0.11 0.71 -0.51 4.01 4.40 1p50A1 PHE 93 H 0.20 0.09 -0.05 -0.55 8.34 8.02 1p50A1 PHE 93 HA 0.04 0.13 0.61 -0.75 4.62 4.65 1p50A1 PHE 93 HB2 0.10 0.16 -0.33 -0.04 3.15 3.04 1p50A1 PHE 93 HB3 0.12 -0.09 -0.08 -0.04 3.06 2.98 1p50A1 PHE 93 HD2 0.09 0.00 -0.12 -0.04 7.28 7.21 1p50A1 PHE 93 HE2 0.02 -0.06 -0.23 -0.04 7.38 7.06 1p50A1 PHE 93 HZ -0.05 0.17 -0.15 -0.04 7.32 7.25 1p50A1 LYS 94 H -0.12 0.13 -0.01 -0.55 8.42 7.87 1p50A1 LYS 94 HA -0.00 0.08 0.38 -0.75 4.32 4.02 1p50A1 LYS 94 HB2 -0.14 -0.02 0.03 -0.04 1.87 1.71 1p50A1 LYS 94 HB3 -0.06 -0.10 0.12 -0.04 1.79 1.70 1p50A1 LYS 94 HG2 -0.01 0.03 0.03 -0.04 1.46 1.46 1p50A1 LYS 94 HG3 -0.03 0.03 0.02 -0.04 1.46 1.43 1p50A1 LYS 94 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 1p50A1 LYS 94 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 1p50A1 LYS 94 HE2 -0.06 0.08 -0.01 -0.04 2.99 2.95 1p50A1 LYS 94 HE3 -0.10 -0.07 -0.03 -0.04 2.99 2.75 1p50A1 LEU 95 H -0.01 0.10 0.15 -0.55 8.37 8.06 1p50A1 LEU 95 HA 0.02 0.15 0.41 -0.75 4.35 4.18 1p50A1 LEU 95 HB2 -0.01 -0.09 0.14 -0.04 1.64 1.64 1p50A1 LEU 95 HB3 0.00 0.04 -0.02 -0.04 1.64 1.63 1p50A1 LEU 95 HG 0.05 0.00 0.05 -0.04 1.64 1.70 1p50A1 LEU 95 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1p50A1 LEU 95 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 1p50A1 THR 96 H -0.08 -0.01 -0.13 -0.55 8.28 7.51 1p50A1 THR 96 HA -0.08 0.10 0.39 -0.75 4.39 4.05 1p50A1 THR 96 HB -0.08 0.03 -0.02 -0.04 4.32 4.20 1p50A1 THR 96 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 1p50A1 ASP 97 H -0.28 0.06 -0.73 -0.55 8.40 6.90 1p50A1 ASP 97 HA -0.26 -0.03 0.42 -0.75 4.63 4.01 1p50A1 ASP 97 HB2 -0.95 0.30 -0.06 -0.04 2.71 1.95 1p50A1 ASP 97 HB3 -0.94 0.11 -0.11 -0.04 2.70 1.72 1p50A1 LYS 98 H -0.17 0.09 0.20 -0.55 8.42 7.99 1p50A1 LYS 98 HA -0.03 0.20 0.93 -0.75 4.32 4.67 1p50A1 LYS 98 HB2 -0.05 -0.08 0.03 -0.04 1.87 1.73 1p50A1 LYS 98 HB3 -0.02 0.14 0.13 -0.04 1.79 2.00 1p50A1 LYS 98 HG2 -0.10 0.07 -0.16 -0.04 1.46 1.22 1p50A1 LYS 98 HG3 -0.09 0.06 -0.08 -0.04 1.46 1.31 1p50A1 LYS 98 HD2 -0.05 0.03 -0.07 -0.04 1.69 1.56 1p50A1 LYS 98 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.47 1p50A1 LYS 98 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.87 1p50A1 LYS 98 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 1p50A1 HIS 99 H 0.16 0.20 0.10 -0.55 8.41 8.32 1p50A1 HIS 99 HA 0.16 0.15 0.76 -0.75 4.63 4.94 1p50A1 HIS 99 HB2 0.05 0.11 -0.11 -0.04 3.26 3.27 1p50A1 HIS 99 HB3 -0.03 -0.10 -0.21 -0.04 3.20 2.81 1p50A1 HIS 99 HD2 -0.04 0.02 -0.29 -0.04 6.97 6.61 1p50A1 HIS 99 HE1 -0.03 0.24 0.12 -0.04 7.75 8.04 1p50A1 PRO 100 HA -0.09 0.07 0.33 -0.51 4.44 4.23 1p50A1 PRO 100 HB2 -0.13 0.06 -0.06 -0.04 2.28 2.12 1p50A1 PRO 100 HB3 -0.13 0.01 0.04 -0.04 2.02 1.91 1p50A1 PRO 100 HG2 -0.59 0.02 -0.21 -0.04 2.03 1.21 1p50A1 PRO 100 HG3 -0.24 -0.03 -0.22 -0.04 2.03 1.50 1p50A1 PRO 100 HD2 -1.05 -0.05 0.11 -0.04 3.68 2.66 1p50A1 PRO 100 HD3 -0.22 0.24 0.12 -0.04 3.65 3.76 1p50A1 PRO 101 HA 0.00 0.04 0.44 -0.51 4.44 4.41 1p50A1 PRO 101 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 1p50A1 PRO 101 HB3 -0.05 0.01 0.11 -0.04 2.02 2.04 1p50A1 PRO 101 HG2 -0.03 0.01 0.07 -0.04 2.03 2.03 1p50A1 PRO 101 HG3 -0.03 0.07 0.08 -0.04 2.03 2.10 1p50A1 PRO 101 HD2 -0.05 0.05 0.15 -0.04 3.68 3.80 1p50A1 PRO 101 HD3 -0.05 0.13 0.17 -0.04 3.65 3.87 1p50A1 LYS 102 H -0.04 0.08 0.16 -0.55 8.42 8.07 1p50A1 LYS 102 HA -0.05 0.02 0.41 -0.75 4.32 3.95 1p50A1 LYS 102 HB2 0.09 0.06 0.16 -0.04 1.87 2.13 1p50A1 LYS 102 HB3 -0.06 -0.01 0.12 -0.04 1.79 1.80 1p50A1 LYS 102 HG2 -0.46 -0.04 0.05 -0.04 1.46 0.97 1p50A1 LYS 102 HG3 -0.03 0.06 0.01 -0.04 1.46 1.46 1p50A1 LYS 102 HD2 -0.62 -0.05 -0.58 -0.04 1.69 0.40 1p50A1 LYS 102 HD3 -1.70 -0.01 -0.10 -0.04 1.68 -0.17 1p50A1 LYS 102 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1p50A1 LYS 102 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.80 1p50A1 GLN 103 H -0.25 0.06 0.15 -0.55 8.47 7.89 1p50A1 GLN 103 HA -0.13 0.09 0.69 -0.75 4.36 4.27 1p50A1 GLN 103 HB2 -0.04 0.23 -0.15 -0.04 2.15 2.15 1p50A1 GLN 103 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1p50A1 GLN 103 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 1p50A1 GLN 103 HG3 0.07 -0.14 -0.26 -0.04 2.39 2.02 1p50A1 GLN 103 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1p50A1 GLN 103 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.69 1p50A1 TRP 104 H -0.01 0.22 0.10 -0.55 7.97 7.74 1p50A1 TRP 104 HA 0.23 0.06 0.47 -0.75 4.62 4.62 1p50A1 TRP 104 HB2 0.05 0.02 0.11 -0.04 3.23 3.38 1p50A1 TRP 104 HB3 0.07 0.04 0.01 -0.04 3.23 3.31 1p50A1 TRP 104 HD1 0.02 0.03 0.01 -0.04 7.22 7.23 1p50A1 TRP 104 HE1 0.01 0.05 -0.02 -0.04 10.20 10.20 1p50A1 TRP 104 HE3 0.04 -0.02 -0.01 -0.04 7.59 7.56 1p50A1 TRP 104 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 1p50A1 TRP 104 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.09 1p50A1 TRP 104 HH2 -0.06 0.07 -0.05 -0.04 7.19 7.12 1p50A1 GLY 105 H 0.18 0.03 -0.11 -0.55 8.43 7.98 1p50A1 GLY 105 HA2 -0.16 0.04 0.24 -0.51 4.01 3.62 1p50A1 GLY 105 HA3 -0.22 0.15 0.47 -0.51 4.01 3.90 1p50A1 ASP 106 H -0.57 0.18 0.06 -0.55 8.40 7.52 1p50A1 ASP 106 HA -0.01 0.10 0.57 -0.75 4.63 4.54 1p50A1 ASP 106 HB2 -0.13 0.04 0.11 -0.04 2.71 2.68 1p50A1 ASP 106 HB3 -0.09 0.03 0.19 -0.04 2.70 2.79 1p50A1 ILE 107 H 0.11 0.34 0.16 -0.55 8.25 8.31 1p50A1 ILE 107 HA 0.25 0.09 0.26 -0.75 4.18 4.02 1p50A1 ILE 107 HB 0.08 -0.02 0.07 -0.04 1.89 1.97 1p50A1 ILE 107 HG12 0.01 0.01 -0.00 -0.04 1.49 1.47 1p50A1 ILE 107 HG13 0.34 0.02 -0.06 -0.04 1.21 1.47 1p50A1 ILE 107 HG23 0.12 0.00 -0.05 -0.04 0.93 0.96 1p50A1 ILE 107 HD13 0.15 0.02 -0.01 -0.04 0.88 1.00 1p50A1 ASN 108 H 0.06 0.02 -0.41 -0.55 8.53 7.65 1p50A1 ASN 108 HA 0.05 0.12 0.42 -0.75 4.76 4.59 1p50A1 ASN 108 HB2 0.03 -0.02 -0.02 -0.04 2.88 2.83 1p50A1 ASN 108 HB3 0.03 0.05 0.10 -0.04 2.79 2.92 1p50A1 ASN 108 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 1p50A1 ASN 108 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 1p50A1 THR 109 H 0.10 0.67 -0.42 -0.55 8.28 8.07 1p50A1 THR 109 HA 0.06 0.15 0.70 -0.75 4.39 4.55 1p50A1 THR 109 HB 0.13 -0.02 0.12 -0.04 4.32 4.51 1p50A1 THR 109 HG23 0.04 -0.04 -0.02 -0.04 1.22 1.16 1p50A1 LEU 110 H 0.07 0.33 -0.23 -0.55 8.37 7.99 1p50A1 LEU 110 HA 0.00 0.11 0.64 -0.75 4.35 4.35 1p50A1 LEU 110 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1p50A1 LEU 110 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1p50A1 LEU 110 HG 0.07 0.03 -0.01 -0.04 1.64 1.68 1p50A1 LEU 110 HD13 -0.27 -0.01 -0.08 -0.04 0.93 0.54 1p50A1 LEU 110 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.60 1p50A1 VAL 111 H -0.01 0.18 0.15 -0.55 8.24 8.01 1p50A1 VAL 111 HA 0.01 0.23 1.04 -0.75 4.13 4.66 1p50A1 VAL 111 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1p50A1 VAL 111 HG13 0.01 0.03 -0.24 -0.04 0.97 0.74 1p50A1 VAL 111 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1p50A1 GLY 112 H 0.01 0.16 0.15 -0.55 8.43 8.20 1p50A1 GLY 112 HA2 0.01 0.01 0.58 -0.51 4.01 4.10 1p50A1 GLY 112 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1p50A1 LEU 113 H 0.00 0.46 0.34 -0.55 8.37 8.63 1p50A1 LEU 113 HA -0.02 0.15 0.48 -0.75 4.35 4.21 1p50A1 LEU 113 HB2 0.00 -0.07 0.14 -0.04 1.64 1.68 1p50A1 LEU 113 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1p50A1 LEU 113 HG -0.01 0.03 0.28 -0.04 1.64 1.90 1p50A1 LEU 113 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1p50A1 LEU 113 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1p50A1 ASP 114 H 0.03 0.02 -0.14 -0.55 8.40 7.76 1p50A1 ASP 114 HA 0.05 0.26 0.74 -0.75 4.63 4.93 1p50A1 ASP 114 HB2 0.08 0.16 -0.14 -0.04 2.71 2.78 1p50A1 ASP 114 HB3 0.09 -0.00 0.15 -0.04 2.70 2.89 1p50A1 PRO 115 HA 0.03 0.03 0.35 -0.51 4.44 4.33 1p50A1 PRO 115 HB2 0.03 -0.04 0.12 -0.04 2.28 2.35 1p50A1 PRO 115 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1p50A1 PRO 115 HG2 0.02 0.09 0.03 -0.04 2.03 2.13 1p50A1 PRO 115 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 1p50A1 PRO 115 HD2 0.03 0.15 0.04 -0.04 3.68 3.87 1p50A1 PRO 115 HD3 0.02 0.25 -0.35 -0.04 3.65 3.53 1p50A1 ALA 116 H 0.06 0.11 -0.09 -0.55 8.40 7.93 1p50A1 ALA 116 HA 0.02 0.08 0.36 -0.75 4.34 4.05 1p50A1 ALA 116 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1p50A1 GLY 117 H 0.06 0.29 -0.50 -0.55 8.43 7.73 1p50A1 GLY 117 HA2 0.04 -0.06 0.37 -0.51 4.01 3.86 1p50A1 GLY 117 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 1p50A1 GLN 118 H -0.02 -0.00 -0.03 -0.55 8.47 7.87 1p50A1 GLN 118 HA -0.24 0.28 0.85 -0.75 4.36 4.49 1p50A1 GLN 118 HB2 -0.83 -0.05 -0.02 -0.04 2.15 1.21 1p50A1 GLN 118 HB3 -0.61 0.02 0.13 -0.04 2.02 1.53 1p50A1 GLN 118 HG2 -0.11 -0.03 -0.55 -0.04 2.40 1.67 1p50A1 GLN 118 HG3 -0.14 -0.03 -0.09 -0.04 2.39 2.09 1p50A1 GLN 118 HE21 -0.08 -0.01 -0.00 -0.04 6.97 6.84 1p50A1 GLN 118 HE22 -0.09 -0.04 -0.02 -0.04 7.69 7.50 1p50A1 PHE 119 H 0.06 -0.07 -0.03 -0.55 8.34 7.74 1p50A1 PHE 119 HA 0.01 0.23 0.87 -0.75 4.62 4.98 1p50A1 PHE 119 HB2 0.00 -0.11 0.11 -0.04 3.15 3.10 1p50A1 PHE 119 HB3 0.01 0.25 0.18 -0.04 3.06 3.45 1p50A1 PHE 119 HD2 0.00 0.01 0.03 -0.04 7.28 7.29 1p50A1 PHE 119 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.26 1p50A1 PHE 119 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1p50A1 ILE 120 H 0.19 -0.03 0.14 -0.55 8.25 8.00 1p50A1 ILE 120 HA 0.10 0.16 0.69 -0.75 4.18 4.38 1p50A1 ILE 120 HB 0.07 -0.10 0.05 -0.04 1.89 1.87 1p50A1 ILE 120 HG12 0.06 0.08 -0.07 -0.04 1.49 1.51 1p50A1 ILE 120 HG13 0.10 -0.08 -0.00 -0.04 1.21 1.19 1p50A1 ILE 120 HG23 0.04 0.01 -0.30 -0.04 0.93 0.64 1p50A1 ILE 120 HD13 0.02 0.00 -0.13 -0.04 0.88 0.74 1p50A1 ILE 121 H 0.08 0.90 0.52 -0.55 8.25 9.20 1p50A1 ILE 121 HA 0.04 0.12 0.81 -0.75 4.18 4.39 1p50A1 ILE 121 HB 0.09 0.11 0.22 -0.04 1.89 2.27 1p50A1 ILE 121 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.43 1p50A1 ILE 121 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 1p50A1 ILE 121 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 1p50A1 ILE 121 HD13 0.04 -0.04 -0.26 -0.04 0.88 0.58 1p50A1 SER 122 H 0.05 0.20 0.36 -0.55 8.46 8.52 1p50A1 SER 122 HA 0.01 0.15 0.92 -0.75 4.49 4.82 1p50A1 SER 122 HB2 -0.03 0.08 -0.07 -0.04 3.95 3.88 1p50A1 SER 122 HB3 0.01 0.03 -0.11 -0.04 3.93 3.83 1p50A1 THR 123 H 0.00 0.64 0.30 -0.55 8.28 8.67 1p50A1 THR 123 HA -0.02 0.26 1.27 -0.75 4.39 5.15 1p50A1 THR 123 HB 0.01 -0.05 -0.04 -0.04 4.32 4.20 1p50A1 THR 123 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1p50A1 ARG 124 H -0.02 0.67 0.33 -0.55 8.46 8.87 1p50A1 ARG 124 HA 0.00 0.27 1.06 -0.75 4.34 4.91 1p50A1 ARG 124 HB2 -0.06 -0.02 -0.17 -0.04 1.90 1.61 1p50A1 ARG 124 HB3 -0.05 -0.05 -0.04 -0.04 1.80 1.62 1p50A1 ARG 124 HG2 -0.03 -0.02 -0.22 -0.04 1.67 1.36 1p50A1 ARG 124 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 1p50A1 ARG 124 HD2 0.02 0.07 -0.12 -0.04 3.22 3.15 1p50A1 ARG 124 HD3 -0.02 -0.05 -0.15 -0.04 3.22 2.96 1p50A1 VAL 125 H 0.01 0.60 0.35 -0.55 8.24 8.65 1p50A1 VAL 125 HA 0.05 0.18 0.94 -0.75 4.13 4.54 1p50A1 VAL 125 HB 0.08 0.03 0.08 -0.04 2.12 2.27 1p50A1 VAL 125 HG13 0.21 -0.02 -0.07 -0.04 0.97 1.05 1p50A1 VAL 125 HG23 0.08 -0.03 -0.16 -0.04 0.95 0.80 1p50A1 ARG 126 H 0.04 0.43 0.28 -0.55 8.46 8.65 1p50A1 ARG 126 HA -0.01 0.24 1.03 -0.75 4.34 4.85 1p50A1 ARG 126 HB2 -0.15 0.07 0.04 -0.04 1.90 1.82 1p50A1 ARG 126 HB3 -0.12 -0.06 -0.13 -0.04 1.80 1.44 1p50A1 ARG 126 HG2 -0.14 -0.05 -0.11 -0.04 1.67 1.34 1p50A1 ARG 126 HG3 -0.03 0.11 0.06 -0.04 1.67 1.77 1p50A1 ARG 126 HD2 -0.01 0.01 -0.28 -0.04 3.22 2.90 1p50A1 ARG 126 HD3 -0.09 0.07 -0.25 -0.04 3.22 2.91 1p50A1 CYS 127 H -0.03 0.49 0.35 -0.55 8.50 8.77 1p50A1 CYS 127 HA 0.02 0.62 0.90 -0.75 4.58 5.36 1p50A1 CYS 127 HB2 0.02 -0.07 0.06 -0.04 2.97 2.93 1p50A1 CYS 127 HB3 -0.03 -0.01 0.09 -0.04 2.97 2.98 1p50A1 GLY 128 H -0.07 0.31 0.22 -0.55 8.43 8.35 1p50A1 GLY 128 HA2 -0.07 0.22 0.98 -0.51 4.01 4.63 1p50A1 GLY 128 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 1p50A1 ARG 129 H -0.15 0.47 0.27 -0.55 8.46 8.51 1p50A1 ARG 129 HA -0.26 0.25 0.86 -0.75 4.34 4.44 1p50A1 ARG 129 HB2 -0.82 -0.05 -0.09 -0.04 1.90 0.90 1p50A1 ARG 129 HB3 -1.70 -0.00 -0.06 -0.04 1.80 -0.00 1p50A1 ARG 129 HG2 -0.51 -0.05 -0.54 -0.04 1.67 0.53 1p50A1 ARG 129 HG3 -1.08 0.02 -0.15 -0.04 1.67 0.42 1p50A1 ARG 129 HD2 -0.63 -0.06 0.01 -0.04 3.22 2.50 1p50A1 ARG 129 HD3 -0.52 0.17 0.16 -0.04 3.22 2.99 1p50A1 SER 130 H -0.00 0.25 0.21 -0.55 8.46 8.38 1p50A1 SER 130 HA 0.07 0.03 1.00 -0.75 4.49 4.84 1p50A1 SER 130 HB2 0.21 -0.06 0.14 -0.04 3.95 4.20 1p50A1 SER 130 HB3 0.04 0.09 0.02 -0.04 3.93 4.03 1p50A1 LEU 131 H 0.91 0.11 0.13 -0.55 8.37 8.97 1p50A1 LEU 131 HA 0.44 0.19 0.53 -0.75 4.35 4.77 1p50A1 LEU 131 HB2 0.13 -0.05 0.11 -0.04 1.64 1.79 1p50A1 LEU 131 HB3 0.25 0.15 0.01 -0.04 1.64 2.01 1p50A1 LEU 131 HG 0.24 -0.11 -0.01 -0.04 1.64 1.73 1p50A1 LEU 131 HD13 -0.18 0.01 0.01 -0.04 0.93 0.73 1p50A1 LEU 131 HD23 0.23 0.02 -0.09 -0.04 0.89 1.02 1p50A1 GLN 132 H 0.22 0.76 0.35 -0.55 8.47 9.26 1p50A1 GLN 132 HA 0.15 -0.07 0.41 -0.75 4.36 4.09 1p50A1 GLN 132 HB2 0.09 0.07 0.06 -0.04 2.15 2.33 1p50A1 GLN 132 HB3 0.07 -0.04 -0.04 -0.04 2.02 1.96 1p50A1 GLN 132 HG2 0.14 -0.10 -0.25 -0.04 2.40 2.15 1p50A1 GLN 132 HG3 0.16 0.04 -0.75 -0.04 2.39 1.80 1p50A1 GLN 132 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 1p50A1 GLN 132 HE22 0.09 -0.08 -0.14 -0.04 7.69 7.52 1p50A1 GLY 133 H 0.04 0.06 0.14 -0.55 8.43 8.12 1p50A1 GLY 133 HA2 -0.08 -0.05 0.32 -0.51 4.01 3.68 1p50A1 GLY 133 HA3 -0.12 0.16 0.57 -0.51 4.01 4.11 1p50A1 TYR 134 H 0.15 0.33 -0.18 -0.55 8.29 8.03 1p50A1 TYR 134 HA -0.05 0.19 0.91 -0.75 4.56 4.85 1p50A1 TYR 134 HB2 -0.05 0.08 0.01 -0.04 3.06 3.05 1p50A1 TYR 134 HB3 -0.24 0.05 -0.03 -0.04 2.98 2.72 1p50A1 TYR 134 HD2 -0.09 0.03 -0.12 -0.04 7.15 6.94 1p50A1 TYR 134 HE2 -0.07 -0.05 -0.01 -0.04 6.85 6.68 1p50A1 PRO 135 HA -0.24 -0.07 0.49 -0.51 4.44 4.10 1p50A1 PRO 135 HB2 -0.02 0.16 0.12 -0.04 2.28 2.50 1p50A1 PRO 135 HB3 -0.05 -0.10 0.10 -0.04 2.02 1.93 1p50A1 PRO 135 HG2 0.02 0.07 -0.27 -0.04 2.03 1.81 1p50A1 PRO 135 HG3 -0.00 0.10 -0.02 -0.04 2.03 2.07 1p50A1 PRO 135 HD2 0.06 0.11 0.17 -0.04 3.68 3.97 1p50A1 PRO 135 HD3 -0.04 0.10 0.05 -0.04 3.65 3.72 1p50A1 PHE 136 H -0.21 0.09 0.17 -0.55 8.34 7.84 1p50A1 PHE 136 HA 0.08 0.07 0.51 -0.75 4.62 4.53 1p50A1 PHE 136 HB2 0.15 0.14 -0.02 -0.04 3.15 3.37 1p50A1 PHE 136 HB3 -0.09 -0.01 0.07 -0.04 3.06 2.99 1p50A1 PHE 136 HD2 0.01 0.18 -0.19 -0.04 7.28 7.24 1p50A1 PHE 136 HE2 0.06 -0.01 -0.25 -0.04 7.38 7.14 1p50A1 PHE 136 HZ 0.14 -0.05 -0.31 -0.04 7.32 7.06 1p50A1 ASN 137 H -0.07 0.13 0.11 -0.55 8.53 8.15 1p50A1 ASN 137 HA -0.04 0.00 0.29 -0.75 4.76 4.27 1p50A1 ASN 137 HB2 -0.73 -0.05 0.11 -0.04 2.88 2.18 1p50A1 ASN 137 HB3 -0.10 -0.02 0.09 -0.04 2.79 2.72 1p50A1 ASN 137 HD21 -0.03 0.57 0.07 -0.04 7.03 7.59 1p50A1 ASN 137 HD22 -0.55 -0.14 0.10 -0.04 7.74 7.10 1p50A1 PRO 138 HA 0.05 0.17 0.58 -0.51 4.44 4.73 1p50A1 PRO 138 HB2 0.15 -0.09 0.15 -0.04 2.28 2.44 1p50A1 PRO 138 HB3 0.11 -0.02 0.16 -0.04 2.02 2.23 1p50A1 PRO 138 HG2 0.40 -0.05 -0.01 -0.04 2.03 2.32 1p50A1 PRO 138 HG3 0.13 0.29 0.00 -0.04 2.03 2.41 1p50A1 PRO 138 HD2 -0.02 0.03 -0.32 -0.04 3.68 3.32 1p50A1 PRO 138 HD3 -0.58 0.00 -0.01 -0.04 3.65 3.02 1p50A1 CYS 139 H 0.07 0.53 -0.07 -0.55 8.50 8.49 1p50A1 CYS 139 HA 0.06 0.12 0.73 -0.75 4.58 4.73 1p50A1 CYS 139 HB2 0.04 0.02 0.07 -0.04 2.97 3.05 1p50A1 CYS 139 HB3 0.03 -0.08 0.18 -0.04 2.97 3.06 1p50A1 LEU 140 H 0.03 0.72 -0.34 -0.55 8.37 8.24 1p50A1 LEU 140 HA -0.03 0.06 0.65 -0.75 4.35 4.28 1p50A1 LEU 140 HB2 -0.19 0.30 0.04 -0.04 1.64 1.75 1p50A1 LEU 140 HB3 -0.50 -0.11 -0.13 -0.04 1.64 0.86 1p50A1 LEU 140 HG -0.07 0.07 -0.45 -0.04 1.64 1.14 1p50A1 LEU 140 HD13 -0.51 -0.02 -0.13 -0.04 0.93 0.23 1p50A1 LEU 140 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1p50A1 THR 141 H -0.05 0.12 0.17 -0.55 8.28 7.99 1p50A1 THR 141 HA 0.08 0.25 0.85 -0.75 4.39 4.81 1p50A1 THR 141 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 1p50A1 THR 141 HG23 0.02 0.06 -0.07 -0.04 1.22 1.20 1p50A1 ALA 142 H -0.76 0.23 0.11 -0.55 8.40 7.44 1p50A1 ALA 142 HA -0.03 0.16 0.30 -0.75 4.34 4.01 1p50A1 ALA 142 HB3 -0.67 0.02 0.10 -0.04 1.41 0.82 1p50A1 GLU 143 H -0.12 0.09 -0.24 -0.55 8.60 7.78 1p50A1 GLU 143 HA -0.03 0.07 0.35 -0.75 4.29 3.93 1p50A1 GLU 143 HB2 -0.04 0.00 0.08 -0.04 2.09 2.09 1p50A1 GLU 143 HB3 -0.03 0.00 0.02 -0.04 1.99 1.94 1p50A1 GLU 143 HG2 -0.01 0.03 0.00 -0.04 2.34 2.31 1p50A1 GLU 143 HG3 -0.00 0.03 -0.11 -0.04 2.34 2.22 1p50A1 GLN 144 H -0.03 0.37 -0.33 -0.55 8.47 7.94 1p50A1 GLN 144 HA 0.06 0.06 0.56 -0.75 4.36 4.29 1p50A1 GLN 144 HB2 -0.08 0.00 0.23 -0.04 2.15 2.26 1p50A1 GLN 144 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1p50A1 GLN 144 HG2 0.13 0.04 0.05 -0.04 2.40 2.58 1p50A1 GLN 144 HG3 0.02 -0.10 0.04 -0.04 2.39 2.31 1p50A1 GLN 144 HE21 -0.03 0.05 0.06 -0.04 6.97 7.02 1p50A1 GLN 144 HE22 -0.03 0.02 0.06 -0.04 7.69 7.70 1p50A1 TYR 145 H 0.05 0.40 -0.09 -0.55 8.29 8.11 1p50A1 TYR 145 HA -0.10 0.07 0.40 -0.75 4.56 4.17 1p50A1 TYR 145 HB2 -0.03 0.07 0.06 -0.04 3.06 3.12 1p50A1 TYR 145 HB3 -0.04 0.03 -0.22 -0.04 2.98 2.71 1p50A1 TYR 145 HD2 0.04 -0.08 -0.15 -0.04 7.15 6.92 1p50A1 TYR 145 HE2 0.16 0.00 -0.18 -0.04 6.85 6.78 1p50A1 LYS 146 H 0.06 0.39 -0.20 -0.55 8.42 8.11 1p50A1 LYS 146 HA 0.02 0.01 0.44 -0.75 4.32 4.03 1p50A1 LYS 146 HB2 0.00 0.14 0.09 -0.04 1.87 2.06 1p50A1 LYS 146 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 1p50A1 LYS 146 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 1p50A1 LYS 146 HG3 0.02 0.16 0.02 -0.04 1.46 1.62 1p50A1 LYS 146 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1p50A1 LYS 146 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1p50A1 LYS 146 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1p50A1 LYS 146 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 1p50A1 GLU 147 H -0.02 0.31 -0.26 -0.55 8.60 8.09 1p50A1 GLU 147 HA -0.01 0.02 0.45 -0.75 4.29 3.99 1p50A1 GLU 147 HB2 0.02 0.12 0.27 -0.04 2.09 2.45 1p50A1 GLU 147 HB3 0.10 -0.02 0.01 -0.04 1.99 2.05 1p50A1 GLU 147 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 1p50A1 GLU 147 HG3 0.03 0.22 0.13 -0.04 2.34 2.68 1p50A1 MET 148 H -0.25 0.64 -0.02 -0.55 8.47 8.29 1p50A1 MET 148 HA -0.31 -0.01 0.39 -0.75 4.52 3.83 1p50A1 MET 148 HB2 -0.26 0.14 0.15 -0.04 2.15 2.15 1p50A1 MET 148 HB3 -0.33 -0.06 0.05 -0.04 2.03 1.65 1p50A1 MET 148 HG2 -1.34 -0.05 0.03 -0.04 2.63 1.23 1p50A1 MET 148 HG3 -1.00 0.09 0.13 -0.04 2.56 1.74 1p50A1 MET 148 HE3 -1.17 0.00 -0.01 -0.04 2.10 0.88 1p50A1 GLU 149 H -0.07 0.52 -0.23 -0.55 8.60 8.26 1p50A1 GLU 149 HA -0.11 0.00 0.34 -0.75 4.29 3.78 1p50A1 GLU 149 HB2 0.01 0.17 0.18 -0.04 2.09 2.41 1p50A1 GLU 149 HB3 -0.01 0.07 0.17 -0.04 1.99 2.18 1p50A1 GLU 149 HG2 -0.00 -0.04 -0.21 -0.04 2.34 2.05 1p50A1 GLU 149 HG3 0.04 -0.00 -0.08 -0.04 2.34 2.26 1p50A1 GLU 150 H -0.06 0.53 -0.20 -0.55 8.60 8.33 1p50A1 GLU 150 HA -0.06 -0.04 0.38 -0.75 4.29 3.81 1p50A1 GLU 150 HB2 -0.02 0.01 0.15 -0.04 2.09 2.18 1p50A1 GLU 150 HB3 -0.03 0.17 0.22 -0.04 1.99 2.31 1p50A1 GLU 150 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1p50A1 GLU 150 HG3 -0.03 0.01 -0.20 -0.04 2.34 2.08 1p50A1 LYS 151 H -0.07 0.53 -0.03 -0.55 8.42 8.30 1p50A1 LYS 151 HA -0.04 -0.01 0.38 -0.75 4.32 3.89 1p50A1 LYS 151 HB2 -0.06 0.04 0.11 -0.04 1.87 1.92 1p50A1 LYS 151 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1p50A1 LYS 151 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1p50A1 LYS 151 HG3 -0.04 0.25 0.04 -0.04 1.46 1.67 1p50A1 LYS 151 HD2 0.13 -0.04 -0.05 -0.04 1.69 1.69 1p50A1 LYS 151 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1p50A1 LYS 151 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 1p50A1 LYS 151 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1p50A1 VAL 152 H -0.10 0.64 -0.14 -0.55 8.24 8.09 1p50A1 VAL 152 HA -0.06 0.00 0.35 -0.75 4.13 3.66 1p50A1 VAL 152 HB -0.15 0.10 0.13 -0.04 2.12 2.16 1p50A1 VAL 152 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 1p50A1 VAL 152 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1p50A1 SER 153 H -0.30 0.63 0.03 -0.55 8.46 8.27 1p50A1 SER 153 HA -0.31 -0.04 0.30 -0.75 4.49 3.69 1p50A1 SER 153 HB2 -0.12 -0.04 -0.04 -0.04 3.95 3.71 1p50A1 SER 153 HB3 -0.95 -0.07 0.04 -0.04 3.93 2.91 1p50A1 SER 154 H -0.11 0.58 -0.23 -0.55 8.46 8.16 1p50A1 SER 154 HA -0.04 -0.04 0.39 -0.75 4.49 4.04 1p50A1 SER 154 HB2 -0.05 0.12 0.15 -0.04 3.95 4.13 1p50A1 SER 154 HB3 -0.04 -0.08 0.03 -0.04 3.93 3.80 1p50A1 THR 155 H -0.08 0.61 -0.02 -0.55 8.28 8.25 1p50A1 THR 155 HA -0.06 -0.03 0.38 -0.75 4.39 3.94 1p50A1 THR 155 HB -0.07 0.08 0.18 -0.04 4.32 4.46 1p50A1 THR 155 HG23 -0.05 -0.03 -0.13 -0.04 1.22 0.97 1p50A1 LEU 156 H -0.18 0.74 -0.08 -0.55 8.37 8.31 1p50A1 LEU 156 HA -0.26 -0.03 0.25 -0.75 4.35 3.56 1p50A1 LEU 156 HB2 -0.49 0.08 0.01 -0.04 1.64 1.19 1p50A1 LEU 156 HB3 -1.55 -0.06 -0.05 -0.04 1.64 -0.07 1p50A1 LEU 156 HG -0.22 0.18 -0.08 -0.04 1.64 1.48 1p50A1 LEU 156 HD13 -0.29 -0.04 -0.16 -0.04 0.93 0.40 1p50A1 LEU 156 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.57 1p50A1 SER 157 H -0.10 0.49 -0.48 -0.55 8.46 7.82 1p50A1 SER 157 HA 0.05 -0.02 0.43 -0.75 4.49 4.19 1p50A1 SER 157 HB2 0.02 -0.14 0.12 -0.04 3.95 3.90 1p50A1 SER 157 HB3 -0.01 0.00 0.17 -0.04 3.93 4.05 1p50A1 SER 158 H -0.04 0.56 -0.18 -0.55 8.46 8.25 1p50A1 SER 158 HA 0.01 0.02 0.49 -0.75 4.49 4.26 1p50A1 SER 158 HB2 -0.01 -0.12 0.14 -0.04 3.95 3.91 1p50A1 SER 158 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 1p50A1 MET 159 H -0.00 0.57 -0.59 -0.55 8.47 7.91 1p50A1 MET 159 HA 0.02 -0.06 0.45 -0.75 4.52 4.18 1p50A1 MET 159 HB2 0.21 0.04 0.06 -0.04 2.15 2.42 1p50A1 MET 159 HB3 0.15 -0.05 -0.22 -0.04 2.03 1.87 1p50A1 MET 159 HG2 -0.14 0.12 0.12 -0.04 2.63 2.70 1p50A1 MET 159 HG3 0.08 -0.06 -0.01 -0.04 2.56 2.53 1p50A1 MET 159 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.96 1p50A1 GLU 160 H 0.02 0.08 0.11 -0.55 8.60 8.26 1p50A1 GLU 160 HA 0.05 0.23 0.84 -0.75 4.29 4.65 1p50A1 GLU 160 HB2 0.00 -0.06 0.00 -0.04 2.09 2.00 1p50A1 GLU 160 HB3 0.02 -0.09 0.12 -0.04 1.99 2.00 1p50A1 GLU 160 HG2 0.02 0.07 -0.18 -0.04 2.34 2.20 1p50A1 GLU 160 HG3 0.01 0.15 0.01 -0.04 2.34 2.47 1p50A1 ASP 161 H 0.02 0.14 0.14 -0.55 8.40 8.16 1p50A1 ASP 161 HA 0.02 0.07 0.35 -0.75 4.63 4.31 1p50A1 ASP 161 HB2 -0.01 0.11 0.02 -0.04 2.71 2.79 1p50A1 ASP 161 HB3 -0.00 -0.05 0.22 -0.04 2.70 2.83 1p50A1 GLU 162 H -0.00 0.12 0.19 -0.55 8.60 8.36 1p50A1 GLU 162 HA 0.03 0.03 0.37 -0.75 4.29 3.97 1p50A1 GLU 162 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 1p50A1 GLU 162 HB3 -0.03 0.02 0.10 -0.04 1.99 2.03 1p50A1 GLU 162 HG2 0.00 0.06 -0.13 -0.04 2.34 2.23 1p50A1 GLU 162 HG3 0.02 -0.04 0.10 -0.04 2.34 2.38 1p50A1 LEU 163 H -0.00 0.27 -0.44 -0.55 8.37 7.65 1p50A1 LEU 163 HA 0.15 0.11 0.67 -0.75 4.35 4.53 1p50A1 LEU 163 HB2 -0.05 0.08 -0.02 -0.04 1.64 1.61 1p50A1 LEU 163 HB3 -0.23 -0.01 0.05 -0.04 1.64 1.40 1p50A1 LEU 163 HG -0.16 -0.09 -0.06 -0.04 1.64 1.29 1p50A1 LEU 163 HD13 -0.34 -0.01 -0.12 -0.04 0.93 0.42 1p50A1 LEU 163 HD23 -0.55 0.01 -0.21 -0.04 0.89 0.10 1p50A1 LYS 164 H 0.11 0.60 -0.48 -0.55 8.42 8.10 1p50A1 LYS 164 HA 0.24 0.27 0.27 -0.75 4.32 4.35 1p50A1 LYS 164 HB2 0.08 -0.22 -0.09 -0.04 1.87 1.60 1p50A1 LYS 164 HB3 0.08 -0.08 0.01 -0.04 1.79 1.77 1p50A1 LYS 164 HG2 0.10 -0.04 -0.09 -0.04 1.46 1.38 1p50A1 LYS 164 HG3 0.10 0.29 0.14 -0.04 1.46 1.95 1p50A1 LYS 164 HD2 0.05 -0.13 0.06 -0.04 1.69 1.62 1p50A1 LYS 164 HD3 0.05 -0.08 -0.01 -0.04 1.68 1.59 1p50A1 LYS 164 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1p50A1 LYS 164 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 1p50A1 GLY 165 H 0.37 0.35 0.18 -0.55 8.43 8.78 1p50A1 GLY 165 HA2 -0.04 -0.05 0.49 -0.51 4.01 3.91 1p50A1 GLY 165 HA3 -0.38 0.08 0.11 -0.51 4.01 3.31 1p50A1 THR 166 H -0.37 0.42 0.24 -0.55 8.28 8.03 1p50A1 THR 166 HA -0.01 0.22 1.05 -0.75 4.39 4.91 1p50A1 THR 166 HB -0.39 0.00 0.04 -0.04 4.32 3.93 1p50A1 THR 166 HG23 -0.51 0.03 -0.05 -0.04 1.22 0.65 1p50A1 TYR 167 H 0.07 0.18 0.15 -0.55 8.29 8.14 1p50A1 TYR 167 HA 0.16 0.13 0.84 -0.75 4.56 4.93 1p50A1 TYR 167 HB2 0.25 0.03 -0.01 -0.04 3.06 3.29 1p50A1 TYR 167 HB3 0.03 -0.00 0.12 -0.04 2.98 3.09 1p50A1 TYR 167 HD2 0.12 -0.00 -0.24 -0.04 7.15 6.99 1p50A1 TYR 167 HE2 0.07 -0.04 -0.25 -0.04 6.85 6.59 1p50A1 TYR 168 H -0.09 0.73 0.25 -0.55 8.29 8.63 1p50A1 TYR 168 HA -0.32 0.21 0.97 -0.75 4.56 4.67 1p50A1 TYR 168 HB2 -0.18 0.00 0.21 -0.04 3.06 3.05 1p50A1 TYR 168 HB3 -0.17 0.01 0.02 -0.04 2.98 2.80 1p50A1 TYR 168 HD2 -0.21 0.10 0.05 -0.04 7.15 7.05 1p50A1 TYR 168 HE2 -0.40 0.03 0.02 -0.04 6.85 6.46 1p50A1 PRO 169 HA -0.25 0.05 0.52 -0.51 4.44 4.25 1p50A1 PRO 169 HB2 -0.08 0.18 0.02 -0.04 2.28 2.36 1p50A1 PRO 169 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 1p50A1 PRO 169 HG2 -0.03 0.02 0.05 -0.04 2.03 2.02 1p50A1 PRO 169 HG3 -0.04 0.01 -0.02 -0.04 2.03 1.94 1p50A1 PRO 169 HD2 -0.18 0.09 0.17 -0.04 3.68 3.71 1p50A1 PRO 169 HD3 -0.40 0.39 0.13 -0.04 3.65 3.73 1p50A1 LEU 170 H -0.07 0.62 0.30 -0.55 8.37 8.67 1p50A1 LEU 170 HA -0.09 0.07 0.45 -0.75 4.35 4.04 1p50A1 LEU 170 HB2 -0.11 0.01 -0.23 -0.04 1.64 1.27 1p50A1 LEU 170 HB3 -0.20 0.05 0.03 -0.04 1.64 1.47 1p50A1 LEU 170 HG -0.04 -0.06 -0.05 -0.04 1.64 1.44 1p50A1 LEU 170 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1p50A1 LEU 170 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.67 1p50A1 THR 171 H -0.08 0.12 -0.00 -0.55 8.28 7.77 1p50A1 THR 171 HA -0.04 -0.01 0.38 -0.75 4.39 3.97 1p50A1 THR 171 HB -0.03 0.01 0.09 -0.04 4.32 4.35 1p50A1 THR 171 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1p50A1 GLY 172 H -0.01 0.11 0.18 -0.55 8.43 8.16 1p50A1 GLY 172 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 1p50A1 GLY 172 HA3 -0.02 0.13 0.54 -0.51 4.01 4.16 1p50A1 MET 173 H -0.02 0.56 -0.18 -0.55 8.47 8.28 1p50A1 MET 173 HA -0.01 0.04 0.55 -0.75 4.52 4.35 1p50A1 MET 173 HB2 -0.04 0.28 0.03 -0.04 2.15 2.38 1p50A1 MET 173 HB3 -0.03 0.00 0.10 -0.04 2.03 2.06 1p50A1 MET 173 HG2 -0.04 0.02 -0.21 -0.04 2.63 2.37 1p50A1 MET 173 HG3 -0.03 -0.05 -0.02 -0.04 2.56 2.43 1p50A1 MET 173 HE3 -0.07 0.02 -0.14 -0.04 2.10 1.86 1p50A1 SER 174 H -0.01 0.13 0.15 -0.55 8.46 8.19 1p50A1 SER 174 HA -0.01 0.10 0.39 -0.75 4.49 4.21 1p50A1 SER 174 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1p50A1 SER 174 HB3 -0.01 0.15 0.16 -0.04 3.93 4.19 1p50A1 LYS 175 H -0.01 0.17 0.18 -0.55 8.42 8.20 1p50A1 LYS 175 HA -0.01 0.14 0.37 -0.75 4.32 4.07 1p50A1 LYS 175 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 1p50A1 LYS 175 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 1p50A1 LYS 175 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.52 1p50A1 LYS 175 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 1p50A1 LYS 175 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1p50A1 LYS 175 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 1p50A1 LYS 175 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1p50A1 LYS 175 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1p50A1 ALA 176 H -0.02 0.05 -0.20 -0.55 8.40 7.68 1p50A1 ALA 176 HA -0.03 0.09 0.31 -0.75 4.34 3.96 1p50A1 ALA 176 HB3 -0.02 0.00 0.04 -0.04 1.41 1.40 1p50A1 THR 177 H -0.02 0.03 -0.14 -0.55 8.28 7.60 1p50A1 THR 177 HA -0.04 0.03 0.32 -0.75 4.39 3.95 1p50A1 THR 177 HB -0.03 0.04 0.08 -0.04 4.32 4.36 1p50A1 THR 177 HG23 -0.07 0.03 -0.13 -0.04 1.22 1.01 1p50A1 GLN 178 H -0.04 0.57 -0.36 -0.55 8.47 8.09 1p50A1 GLN 178 HA -0.09 0.02 0.31 -0.75 4.36 3.85 1p50A1 GLN 178 HB2 -0.04 0.10 -0.02 -0.04 2.15 2.14 1p50A1 GLN 178 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 1p50A1 GLN 178 HG2 -0.09 -0.01 -0.14 -0.04 2.40 2.11 1p50A1 GLN 178 HG3 -0.08 0.01 -0.06 -0.04 2.39 2.21 1p50A1 GLN 178 HE21 0.13 -0.05 -0.06 -0.04 6.97 6.94 1p50A1 GLN 178 HE22 0.03 0.04 -0.06 -0.04 7.69 7.66 1p50A1 GLN 179 H -0.04 0.80 0.08 -0.55 8.47 8.76 1p50A1 GLN 179 HA -0.06 -0.02 0.33 -0.75 4.36 3.85 1p50A1 GLN 179 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 1p50A1 GLN 179 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1p50A1 GLN 179 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.27 1p50A1 GLN 179 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.22 1p50A1 GLN 179 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 1p50A1 GLN 179 HE22 -0.07 -0.02 0.09 -0.04 7.69 7.66 1p50A1 GLN 180 H -0.06 0.58 -0.37 -0.55 8.47 8.07 1p50A1 GLN 180 HA -0.09 0.02 0.50 -0.75 4.36 4.03 1p50A1 GLN 180 HB2 -0.05 -0.02 0.03 -0.04 2.15 2.06 1p50A1 GLN 180 HB3 -0.06 0.09 0.13 -0.04 2.02 2.13 1p50A1 GLN 180 HG2 -0.08 0.01 -0.20 -0.04 2.40 2.08 1p50A1 GLN 180 HG3 -0.07 -0.03 -0.01 -0.04 2.39 2.24 1p50A1 GLN 180 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 1p50A1 GLN 180 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 1p50A1 LEU 181 H -0.07 0.69 0.11 -0.55 8.37 8.55 1p50A1 LEU 181 HA -0.03 0.01 0.33 -0.75 4.35 3.90 1p50A1 LEU 181 HB2 -0.09 0.15 0.14 -0.04 1.64 1.80 1p50A1 LEU 181 HB3 -0.03 -0.10 -0.04 -0.04 1.64 1.43 1p50A1 LEU 181 HG -0.06 0.04 0.07 -0.04 1.64 1.65 1p50A1 LEU 181 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 1p50A1 LEU 181 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1p50A1 ILE 182 H -0.11 0.47 -0.49 -0.55 8.25 7.57 1p50A1 ILE 182 HA -0.08 0.15 0.53 -0.75 4.18 4.02 1p50A1 ILE 182 HB -0.09 0.06 0.06 -0.04 1.89 1.88 1p50A1 ILE 182 HG12 -0.15 0.28 -0.31 -0.04 1.49 1.28 1p50A1 ILE 182 HG13 -0.14 0.02 -0.14 -0.04 1.21 0.91 1p50A1 ILE 182 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1p50A1 ILE 182 HD13 -0.07 -0.05 -0.09 -0.04 0.88 0.63 1p50A1 ASP 183 H -0.14 0.52 0.03 -0.55 8.40 8.26 1p50A1 ASP 183 HA -0.23 -0.02 0.40 -0.75 4.63 4.03 1p50A1 ASP 183 HB2 -0.14 0.06 0.24 -0.04 2.71 2.83 1p50A1 ASP 183 HB3 -0.15 -0.08 0.07 -0.04 2.70 2.50 1p50A1 ASP 184 H -0.30 0.48 -0.37 -0.55 8.40 7.66 1p50A1 ASP 184 HA -0.39 0.11 0.58 -0.75 4.63 4.17 1p50A1 ASP 184 HB2 -0.76 0.00 -0.00 -0.04 2.71 1.91 1p50A1 ASP 184 HB3 -0.95 -0.01 0.10 -0.04 2.70 1.80 1p50A1 HIS 185 H -0.44 0.56 -0.65 -0.55 8.41 7.34 1p50A1 HIS 185 HA 0.08 0.07 0.21 -0.75 4.63 4.23 1p50A1 HIS 185 HB2 -0.02 0.14 0.09 -0.04 3.26 3.43 1p50A1 HIS 185 HB3 0.11 -0.09 0.08 -0.04 3.20 3.25 1p50A1 HIS 185 HD2 -0.06 0.01 -0.27 -0.04 6.97 6.60 1p50A1 HIS 185 HE1 0.02 -0.13 -0.13 -0.04 7.75 7.47 1p50A1 PHE 186 H -0.01 0.43 -0.13 -0.55 8.34 8.07 1p50A1 PHE 186 HA 0.16 0.15 0.72 -0.75 4.62 4.89 1p50A1 PHE 186 HB2 -0.05 0.06 0.09 -0.04 3.15 3.21 1p50A1 PHE 186 HB3 -0.04 -0.09 -0.10 -0.04 3.06 2.80 1p50A1 PHE 186 HD2 -0.05 -0.02 -0.22 -0.04 7.28 6.95 1p50A1 PHE 186 HE2 -0.04 -0.08 -0.06 -0.04 7.38 7.17 1p50A1 PHE 186 HZ -0.02 -0.07 -0.01 -0.04 7.32 7.18 1p50A1 LEU 187 H 0.09 0.39 -0.12 -0.55 8.37 8.18 1p50A1 LEU 187 HA -0.13 0.12 0.77 -0.75 4.35 4.36 1p50A1 LEU 187 HB2 -0.16 -0.02 -0.15 -0.04 1.64 1.27 1p50A1 LEU 187 HB3 -0.20 -0.04 -0.27 -0.04 1.64 1.10 1p50A1 LEU 187 HG -0.82 0.29 -0.26 -0.04 1.64 0.81 1p50A1 LEU 187 HD13 -1.25 -0.08 -0.04 -0.04 0.93 -0.48 1p50A1 LEU 187 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 1p50A1 PHE 188 H -1.65 0.07 0.05 -0.55 8.34 6.25 1p50A1 PHE 188 HA -0.64 0.05 0.30 -0.75 4.62 3.57 1p50A1 PHE 188 HB2 -0.47 0.01 0.05 -0.04 3.15 2.70 1p50A1 PHE 188 HB3 -2.41 -0.02 0.08 -0.04 3.06 0.67 1p50A1 PHE 188 HD2 -0.93 0.13 -0.12 -0.04 7.28 6.32 1p50A1 PHE 188 HE2 -0.01 0.08 0.01 -0.04 7.38 7.41 1p50A1 PHE 188 HZ -0.21 -0.06 -0.01 -0.04 7.32 7.00 1p50A1 LYS 189 H 0.07 0.03 0.10 -0.55 8.42 8.07 1p50A1 LYS 189 HA -0.00 0.15 0.45 -0.75 4.32 4.16 1p50A1 LYS 189 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 1p50A1 LYS 189 HB3 0.07 0.11 0.08 -0.04 1.79 2.01 1p50A1 LYS 189 HG2 0.08 -0.12 -0.15 -0.04 1.46 1.23 1p50A1 LYS 189 HG3 0.03 0.00 -0.41 -0.04 1.46 1.04 1p50A1 LYS 189 HD2 0.13 0.05 -0.04 -0.04 1.69 1.78 1p50A1 LYS 189 HD3 0.11 -0.13 -0.12 -0.04 1.68 1.50 1p50A1 LYS 189 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.88 1p50A1 LYS 189 HE3 0.07 0.08 -0.04 -0.04 2.99 3.05 1p50A1 GLU 190 H -0.00 0.19 0.09 -0.55 8.60 8.33 1p50A1 GLU 190 HA -0.12 0.16 0.95 -0.75 4.29 4.53 1p50A1 GLU 190 HB2 0.14 0.08 -0.10 -0.04 2.09 2.17 1p50A1 GLU 190 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.98 1p50A1 GLU 190 HG2 -0.25 -0.00 -0.24 -0.04 2.34 1.80 1p50A1 GLU 190 HG3 -0.35 -0.02 -0.01 -0.04 2.34 1.92 1p50A1 GLY 191 H -0.68 0.15 0.07 -0.55 8.43 7.43 1p50A1 GLY 191 HA2 -0.39 0.03 0.24 -0.51 4.01 3.37 1p50A1 GLY 191 HA3 -0.24 0.12 0.41 -0.51 4.01 3.80 1p50A1 ASP 192 H -0.19 0.10 -0.08 -0.55 8.40 7.69 1p50A1 ASP 192 HA 0.01 0.17 0.46 -0.75 4.63 4.52 1p50A1 ASP 192 HB2 0.04 0.14 -0.05 -0.04 2.71 2.80 1p50A1 ASP 192 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 1p50A1 ARG 193 H -0.03 0.27 0.15 -0.55 8.46 8.30 1p50A1 ARG 193 HA -0.13 0.09 0.34 -0.75 4.34 3.89 1p50A1 ARG 193 HB2 -0.28 0.04 0.01 -0.04 1.90 1.63 1p50A1 ARG 193 HB3 -0.17 0.10 0.10 -0.04 1.80 1.79 1p50A1 ARG 193 HG2 -0.18 0.01 0.11 -0.04 1.67 1.57 1p50A1 ARG 193 HG3 -0.98 -0.06 -0.02 -0.04 1.67 0.57 1p50A1 ARG 193 HD2 -0.37 0.03 -0.03 -0.04 3.22 2.80 1p50A1 ARG 193 HD3 -0.20 0.04 0.02 -0.04 3.22 3.04 1p50A1 PHE 194 H 0.18 0.11 -0.17 -0.55 8.34 7.91 1p50A1 PHE 194 HA -0.02 0.15 0.33 -0.75 4.62 4.32 1p50A1 PHE 194 HB2 0.03 -0.02 -0.06 -0.04 3.15 3.06 1p50A1 PHE 194 HB3 0.10 0.03 -0.09 -0.04 3.06 3.06 1p50A1 PHE 194 HD2 -0.11 -0.05 -0.02 -0.04 7.28 7.06 1p50A1 PHE 194 HE2 -0.30 0.08 -0.09 -0.04 7.38 7.03 1p50A1 PHE 194 HZ -0.35 0.09 -0.09 -0.04 7.32 6.94 1p50A1 LEU 195 H 0.13 0.07 -0.37 -0.55 8.37 7.65 1p50A1 LEU 195 HA -0.09 0.13 0.34 -0.75 4.35 3.97 1p50A1 LEU 195 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 1p50A1 LEU 195 HB3 0.01 0.07 -0.14 -0.04 1.64 1.54 1p50A1 LEU 195 HG 0.15 -0.08 -0.09 -0.04 1.64 1.57 1p50A1 LEU 195 HD13 0.11 0.01 -0.08 -0.04 0.93 0.93 1p50A1 LEU 195 HD23 0.13 0.03 -0.08 -0.04 0.89 0.93 1p50A1 GLN 196 H -0.05 0.40 -0.39 -0.55 8.47 7.89 1p50A1 GLN 196 HA -0.08 -0.03 0.41 -0.75 4.36 3.91 1p50A1 GLN 196 HB2 -0.10 0.11 0.13 -0.04 2.15 2.24 1p50A1 GLN 196 HB3 -0.09 0.00 -0.06 -0.04 2.02 1.82 1p50A1 GLN 196 HG2 -0.16 -0.04 -0.08 -0.04 2.40 2.07 1p50A1 GLN 196 HG3 -0.16 0.09 -0.13 -0.04 2.39 2.15 1p50A1 GLN 196 HE21 -0.16 0.09 -0.13 -0.04 6.97 6.73 1p50A1 GLN 196 HE22 -0.26 -0.10 -0.12 -0.04 7.69 7.17 1p50A1 THR 197 H -0.07 0.57 -0.02 -0.55 8.28 8.21 1p50A1 THR 197 HA -0.04 0.05 0.28 -0.75 4.39 3.92 1p50A1 THR 197 HB -0.04 -0.03 -0.02 -0.04 4.32 4.19 1p50A1 THR 197 HG23 -0.09 0.04 0.00 -0.04 1.22 1.13 1p50A1 ALA 198 H -0.05 0.08 -1.22 -0.55 8.40 6.66 1p50A1 ALA 198 HA -0.00 0.06 0.58 -0.75 4.34 4.23 1p50A1 ALA 198 HB3 -0.26 0.02 -0.03 -0.04 1.41 1.10 1p50A1 ASN 199 H -0.02 0.73 -0.21 -0.55 8.53 8.48 1p50A1 ASN 199 HA -0.02 -0.03 0.36 -0.75 4.76 4.32 1p50A1 ASN 199 HB2 0.04 0.25 -0.04 -0.04 2.88 3.09 1p50A1 ASN 199 HB3 0.02 -0.02 0.30 -0.04 2.79 3.05 1p50A1 ASN 199 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1p50A1 ASN 199 HD22 0.03 0.04 -0.14 -0.04 7.74 7.62 1p50A1 ALA 200 H -0.01 0.49 0.05 -0.55 8.40 8.38 1p50A1 ALA 200 HA -0.03 0.18 0.75 -0.75 4.34 4.48 1p50A1 ALA 200 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.28 1p50A1 CYS 201 H 0.01 0.03 -0.16 -0.55 8.50 7.83 1p50A1 CYS 201 HA 0.27 0.33 0.76 -0.75 4.58 5.19 1p50A1 CYS 201 HB2 -0.09 -0.03 -0.06 -0.04 2.97 2.75 1p50A1 CYS 201 HB3 -0.12 -0.02 0.09 -0.04 2.97 2.88 1p50A1 ARG 202 H 0.01 0.12 -0.14 -0.55 8.46 7.89 1p50A1 ARG 202 HA -0.20 -0.01 0.35 -0.75 4.34 3.73 1p50A1 ARG 202 HB2 -0.17 0.11 -0.04 -0.04 1.90 1.76 1p50A1 ARG 202 HB3 -1.20 -0.04 0.01 -0.04 1.80 0.53 1p50A1 ARG 202 HG2 -0.18 -0.06 0.03 -0.04 1.67 1.42 1p50A1 ARG 202 HG3 -0.07 0.06 -0.01 -0.04 1.67 1.61 1p50A1 ARG 202 HD2 -0.08 0.15 0.03 -0.04 3.22 3.28 1p50A1 ARG 202 HD3 -0.28 -0.08 0.03 -0.04 3.22 2.86 1p50A1 TYR 203 H -0.32 0.10 0.17 -0.55 8.29 7.69 1p50A1 TYR 203 HA 0.04 0.01 0.34 -0.75 4.56 4.20 1p50A1 TYR 203 HB2 -0.08 0.21 0.00 -0.04 3.06 3.15 1p50A1 TYR 203 HB3 0.01 -0.06 0.16 -0.04 2.98 3.05 1p50A1 TYR 203 HD2 0.20 0.12 -0.17 -0.04 7.15 7.26 1p50A1 TYR 203 HE2 0.11 0.18 -0.05 -0.04 6.85 7.05 1p50A1 TRP 204 H 0.19 0.18 -0.35 -0.55 7.97 7.43 1p50A1 TRP 204 HA -0.12 0.08 0.42 -0.75 4.62 4.25 1p50A1 TRP 204 HB2 -0.10 0.33 0.11 -0.04 3.23 3.54 1p50A1 TRP 204 HB3 -0.06 -0.10 0.07 -0.04 3.23 3.10 1p50A1 TRP 204 HD1 -0.02 -0.00 -0.31 -0.04 7.22 6.85 1p50A1 TRP 204 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 1p50A1 TRP 204 HE3 -0.11 0.07 0.05 -0.04 7.59 7.56 1p50A1 TRP 204 HZ2 0.23 0.04 -0.06 -0.04 7.44 7.60 1p50A1 TRP 204 HZ3 -0.15 0.08 0.05 -0.04 7.13 7.07 1p50A1 TRP 204 HH2 -0.09 0.02 -0.01 -0.04 7.19 7.07 1p50A1 PRO 205 HA -1.27 0.13 0.32 -0.51 4.44 3.11 1p50A1 PRO 205 HB2 -0.51 -0.03 0.10 -0.04 2.28 1.80 1p50A1 PRO 205 HB3 -0.67 0.03 0.02 -0.04 2.02 1.36 1p50A1 PRO 205 HG2 -0.12 -0.05 -0.12 -0.04 2.03 1.70 1p50A1 PRO 205 HG3 -0.02 0.04 -0.07 -0.04 2.03 1.94 1p50A1 PRO 205 HD2 0.03 0.08 0.36 -0.04 3.68 4.11 1p50A1 PRO 205 HD3 0.20 0.08 -0.08 -0.04 3.65 3.82 1p50A1 THR 206 H -0.13 0.62 0.21 -0.55 8.28 8.43 1p50A1 THR 206 HA -0.10 -0.06 0.45 -0.75 4.39 3.92 1p50A1 THR 206 HB -0.06 0.06 0.14 -0.04 4.32 4.42 1p50A1 THR 206 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1p50A1 GLY 207 H -0.05 0.07 0.18 -0.55 8.43 8.08 1p50A1 GLY 207 HA2 0.02 -0.03 0.25 -0.51 4.01 3.74 1p50A1 GLY 207 HA3 0.04 0.02 0.21 -0.51 4.01 3.78 1p50A1 ARG 208 H -0.26 0.39 -0.52 -0.55 8.46 7.51 1p50A1 ARG 208 HA -0.11 0.47 0.80 -0.75 4.34 4.75 1p50A1 ARG 208 HB2 -0.67 0.02 0.10 -0.04 1.90 1.30 1p50A1 ARG 208 HB3 -0.28 -0.08 0.04 -0.04 1.80 1.44 1p50A1 ARG 208 HG2 -1.98 -0.17 0.01 -0.04 1.67 -0.51 1p50A1 ARG 208 HG3 -0.56 0.28 0.01 -0.04 1.67 1.36 1p50A1 ARG 208 HD2 -0.48 -0.04 -0.31 -0.04 3.22 2.35 1p50A1 ARG 208 HD3 -0.84 -0.23 -0.26 -0.04 3.22 1.85 1p50A1 GLY 209 H 0.26 0.48 0.35 -0.55 8.43 8.98 1p50A1 GLY 209 HA2 0.03 0.05 0.40 -0.51 4.01 3.97 1p50A1 GLY 209 HA3 0.24 0.03 0.40 -0.51 4.01 4.17 1p50A1 ILE 210 H -0.01 0.51 0.15 -0.55 8.25 8.35 1p50A1 ILE 210 HA 0.42 0.26 0.91 -0.75 4.18 5.01 1p50A1 ILE 210 HB 0.05 -0.02 -0.13 -0.04 1.89 1.75 1p50A1 ILE 210 HG12 0.27 0.02 -0.41 -0.04 1.49 1.33 1p50A1 ILE 210 HG13 0.45 -0.01 -0.06 -0.04 1.21 1.55 1p50A1 ILE 210 HG23 0.01 0.01 0.01 -0.04 0.93 0.91 1p50A1 ILE 210 HD13 0.17 -0.01 -0.19 -0.04 0.88 0.81 1p50A1 PHE 211 H 0.44 0.55 0.33 -0.55 8.34 9.11 1p50A1 PHE 211 HA 0.20 0.26 1.04 -0.75 4.62 5.37 1p50A1 PHE 211 HB2 0.29 -0.06 -0.05 -0.04 3.15 3.29 1p50A1 PHE 211 HB3 0.10 -0.01 0.10 -0.04 3.06 3.21 1p50A1 PHE 211 HD2 -0.07 -0.11 -0.43 -0.04 7.28 6.62 1p50A1 PHE 211 HE2 0.15 0.15 -0.35 -0.04 7.38 7.28 1p50A1 PHE 211 HZ 0.15 0.08 -0.11 -0.04 7.32 7.40 1p50A1 HIS 212 H -0.86 0.48 0.25 -0.55 8.41 7.73 1p50A1 HIS 212 HA -0.54 0.28 0.74 -0.75 4.63 4.35 1p50A1 HIS 212 HB2 -0.28 -0.00 0.10 -0.04 3.26 3.04 1p50A1 HIS 212 HB3 -0.20 -0.01 -0.20 -0.04 3.20 2.75 1p50A1 HIS 212 HD2 -0.19 -0.03 -0.21 -0.04 6.97 6.50 1p50A1 HIS 212 HE1 -0.22 -0.04 -0.08 -0.04 7.75 7.38 1p50A1 ASN 213 H -0.06 0.39 0.27 -0.55 8.53 8.58 1p50A1 ASN 213 HA -0.05 0.27 0.66 -0.75 4.76 4.88 1p50A1 ASN 213 HB2 0.09 -0.02 0.16 -0.04 2.88 3.07 1p50A1 ASN 213 HB3 0.22 0.17 0.02 -0.04 2.79 3.17 1p50A1 ASN 213 HD21 0.11 -0.14 -0.03 -0.04 7.03 6.93 1p50A1 ASN 213 HD22 0.14 0.63 0.17 -0.04 7.74 8.63 1p50A1 ASP 214 H 0.03 0.24 0.23 -0.55 8.40 8.35 1p50A1 ASP 214 HA 0.10 0.10 0.35 -0.75 4.63 4.42 1p50A1 ASP 214 HB2 0.03 -0.04 0.12 -0.04 2.71 2.79 1p50A1 ASP 214 HB3 0.04 0.02 0.05 -0.04 2.70 2.76 1p50A1 ALA 215 H 0.02 0.07 -0.23 -0.55 8.40 7.71 1p50A1 ALA 215 HA -0.00 0.07 0.35 -0.75 4.34 4.00 1p50A1 ALA 215 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1p50A1 LYS 216 H -0.05 0.58 -0.52 -0.55 8.42 7.89 1p50A1 LYS 216 HA -0.35 0.04 0.25 -0.75 4.32 3.50 1p50A1 LYS 216 HB2 -0.36 0.21 -0.10 -0.04 1.87 1.59 1p50A1 LYS 216 HB3 -1.29 -0.05 0.19 -0.04 1.79 0.60 1p50A1 LYS 216 HG2 -1.38 -0.06 -0.05 -0.04 1.46 -0.06 1p50A1 LYS 216 HG3 -0.41 0.17 -0.13 -0.04 1.46 1.04 1p50A1 LYS 216 HD2 -0.22 -0.03 -0.04 -0.04 1.69 1.36 1p50A1 LYS 216 HD3 -0.35 -0.07 -0.05 -0.04 1.68 1.16 1p50A1 LYS 216 HE2 -0.06 0.10 -0.05 -0.04 2.99 2.94 1p50A1 LYS 216 HE3 0.04 0.06 -0.07 -0.04 2.99 2.98 1p50A1 THR 217 H -0.04 -0.01 -0.14 -0.55 8.28 7.54 1p50A1 THR 217 HA -0.07 0.35 0.88 -0.75 4.39 4.80 1p50A1 THR 217 HB 0.02 0.05 0.22 -0.04 4.32 4.57 1p50A1 THR 217 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 1p50A1 PHE 218 H 0.01 0.05 -0.01 -0.55 8.34 7.83 1p50A1 PHE 218 HA -0.01 0.33 0.88 -0.75 4.62 5.05 1p50A1 PHE 218 HB2 0.01 0.04 0.02 -0.04 3.15 3.18 1p50A1 PHE 218 HB3 0.03 -0.10 0.13 -0.04 3.06 3.08 1p50A1 PHE 218 HD2 0.11 0.12 0.07 -0.04 7.28 7.54 1p50A1 PHE 218 HE2 0.22 0.03 -0.06 -0.04 7.38 7.54 1p50A1 PHE 218 HZ 0.08 -0.04 -0.12 -0.04 7.32 7.20 1p50A1 LEU 219 H -0.16 0.64 0.29 -0.55 8.37 8.59 1p50A1 LEU 219 HA -0.31 0.35 1.15 -0.75 4.35 4.79 1p50A1 LEU 219 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 1p50A1 LEU 219 HB3 0.07 0.01 0.07 -0.04 1.64 1.76 1p50A1 LEU 219 HG -0.21 -0.00 -0.35 -0.04 1.64 1.04 1p50A1 LEU 219 HD13 -0.17 -0.02 -0.45 -0.04 0.93 0.26 1p50A1 LEU 219 HD23 -0.18 0.04 -0.10 -0.04 0.89 0.61 1p50A1 VAL 220 H 0.15 0.51 0.32 -0.55 8.24 8.67 1p50A1 VAL 220 HA 0.04 0.36 1.01 -0.75 4.13 4.78 1p50A1 VAL 220 HB 0.19 -0.06 0.08 -0.04 2.12 2.29 1p50A1 VAL 220 HG13 0.12 -0.03 -0.24 -0.04 0.97 0.78 1p50A1 VAL 220 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 1p50A1 TRP 221 H 0.20 0.52 0.31 -0.55 7.97 8.46 1p50A1 TRP 221 HA 0.32 0.18 0.85 -0.75 4.62 5.22 1p50A1 TRP 221 HB2 0.16 -0.07 0.20 -0.04 3.23 3.47 1p50A1 TRP 221 HB3 0.24 -0.02 -0.01 -0.04 3.23 3.39 1p50A1 TRP 221 HD1 0.21 -0.03 -0.13 -0.04 7.22 7.23 1p50A1 TRP 221 HE1 0.14 0.63 0.14 -0.04 10.20 11.06 1p50A1 TRP 221 HE3 0.15 -0.10 -0.01 -0.04 7.59 7.59 1p50A1 TRP 221 HZ2 0.18 0.18 -0.43 -0.04 7.44 7.33 1p50A1 TRP 221 HZ3 0.18 -0.07 -0.04 -0.04 7.13 7.16 1p50A1 TRP 221 HH2 0.19 0.02 -0.14 -0.04 7.19 7.21 1p50A1 VAL 222 H 0.43 0.67 0.32 -0.55 8.24 9.11 1p50A1 VAL 222 HA 0.17 0.29 1.08 -0.75 4.13 4.92 1p50A1 VAL 222 HB 0.27 -0.10 0.04 -0.04 2.12 2.29 1p50A1 VAL 222 HG13 0.02 0.05 -0.08 -0.04 0.97 0.92 1p50A1 VAL 222 HG23 0.09 0.01 -0.19 -0.04 0.95 0.82 1p50A1 ASN 223 H 0.12 0.54 0.28 -0.55 8.53 8.93 1p50A1 ASN 223 HA 0.12 0.07 0.31 -0.75 4.76 4.51 1p50A1 ASN 223 HB2 0.03 0.28 -0.22 -0.04 2.88 2.92 1p50A1 ASN 223 HB3 0.19 -0.04 0.12 -0.04 2.79 3.02 1p50A1 ASN 223 HD21 0.00 -0.13 0.07 -0.04 7.03 6.93 1p50A1 ASN 223 HD22 0.09 0.51 0.08 -0.04 7.74 8.38 1p50A1 GLU 224 H 0.00 0.15 -0.25 -0.55 8.60 7.96 1p50A1 GLU 224 HA -0.16 0.20 0.72 -0.75 4.29 4.29 1p50A1 GLU 224 HB2 -1.16 0.06 -0.04 -0.04 2.09 0.91 1p50A1 GLU 224 HB3 -0.03 -0.09 0.11 -0.04 1.99 1.95 1p50A1 GLU 224 HG2 -0.05 0.06 0.04 -0.04 2.34 2.35 1p50A1 GLU 224 HG3 -0.63 0.09 0.02 -0.04 2.34 1.77 1p50A1 GLN 225 H 0.11 0.08 0.08 -0.55 8.47 8.20 1p50A1 GLN 225 HA 0.15 0.08 0.35 -0.75 4.36 4.18 1p50A1 GLN 225 HB2 0.21 -0.01 0.08 -0.04 2.15 2.38 1p50A1 GLN 225 HB3 0.21 0.00 0.09 -0.04 2.02 2.29 1p50A1 GLN 225 HG2 0.23 -0.04 -0.20 -0.04 2.40 2.35 1p50A1 GLN 225 HG3 0.44 -0.00 -0.01 -0.04 2.39 2.78 1p50A1 GLN 225 HE21 0.11 0.03 -0.07 -0.04 6.97 7.00 1p50A1 GLN 225 HE22 0.15 -0.13 -0.05 -0.04 7.69 7.62 1p50A1 ASP 226 H 0.14 0.08 -0.14 -0.55 8.40 7.93 1p50A1 ASP 226 HA 0.03 0.14 0.87 -0.75 4.63 4.91 1p50A1 ASP 226 HB2 0.07 0.08 0.01 -0.04 2.71 2.82 1p50A1 ASP 226 HB3 0.01 0.09 0.13 -0.04 2.70 2.89 1p50A1 HIS 227 H -0.04 0.14 0.21 -0.55 8.41 8.18 1p50A1 HIS 227 HA 0.05 0.05 0.47 -0.75 4.63 4.45 1p50A1 HIS 227 HB2 0.08 0.16 0.35 -0.04 3.26 3.81 1p50A1 HIS 227 HB3 0.04 0.02 0.10 -0.04 3.20 3.32 1p50A1 HIS 227 HD2 0.07 -0.01 -0.04 -0.04 6.97 6.95 1p50A1 HIS 227 HE1 0.12 0.54 0.02 -0.04 7.75 8.39 1p50A1 LEU 228 H 0.08 0.45 0.15 -0.55 8.37 8.51 1p50A1 LEU 228 HA 0.13 0.44 0.96 -0.75 4.35 5.13 1p50A1 LEU 228 HB2 -0.08 -0.09 -0.00 -0.04 1.64 1.42 1p50A1 LEU 228 HB3 0.02 0.00 -0.09 -0.04 1.64 1.54 1p50A1 LEU 228 HG 0.11 0.12 -0.14 -0.04 1.64 1.69 1p50A1 LEU 228 HD13 0.20 -0.07 -0.32 -0.04 0.93 0.70 1p50A1 LEU 228 HD23 0.20 0.01 -0.15 -0.04 0.89 0.91 1p50A1 ARG 229 H 0.11 0.36 0.11 -0.55 8.46 8.50 1p50A1 ARG 229 HA -0.05 0.36 0.93 -0.75 4.34 4.83 1p50A1 ARG 229 HB2 0.10 -0.11 0.23 -0.04 1.90 2.08 1p50A1 ARG 229 HB3 -0.36 0.07 0.07 -0.04 1.80 1.54 1p50A1 ARG 229 HG2 0.16 -0.06 -0.31 -0.04 1.67 1.41 1p50A1 ARG 229 HG3 0.28 -0.09 -0.03 -0.04 1.67 1.79 1p50A1 ARG 229 HD2 -0.07 0.05 -0.03 -0.04 3.22 3.12 1p50A1 ARG 229 HD3 -0.02 0.20 0.22 -0.04 3.22 3.59 1p50A1 ILE 230 H -0.05 0.24 0.02 -0.55 8.25 7.91 1p50A1 ILE 230 HA 0.05 0.19 0.86 -0.75 4.18 4.53 1p50A1 ILE 230 HB 0.04 -0.06 0.13 -0.04 1.89 1.96 1p50A1 ILE 230 HG12 0.10 0.06 -0.09 -0.04 1.49 1.51 1p50A1 ILE 230 HG13 -0.01 -0.13 -0.14 -0.04 1.21 0.88 1p50A1 ILE 230 HG23 0.25 0.02 -0.07 -0.04 0.93 1.09 1p50A1 ILE 230 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 1p50A1 ILE 231 H -0.04 0.86 0.45 -0.55 8.25 8.98 1p50A1 ILE 231 HA -0.05 0.23 1.19 -0.75 4.18 4.80 1p50A1 ILE 231 HB -0.14 -0.07 -0.03 -0.04 1.89 1.61 1p50A1 ILE 231 HG12 -0.42 -0.01 -0.32 -0.04 1.49 0.69 1p50A1 ILE 231 HG13 -0.38 0.11 -0.25 -0.04 1.21 0.64 1p50A1 ILE 231 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.66 1p50A1 ILE 231 HD13 -1.15 -0.00 -0.11 -0.04 0.88 -0.42 1p50A1 SER 232 H 0.01 0.48 0.29 -0.55 8.46 8.69 1p50A1 SER 232 HA 0.10 0.27 0.88 -0.75 4.49 4.98 1p50A1 SER 232 HB2 0.06 -0.05 -0.05 -0.04 3.95 3.87 1p50A1 SER 232 HB3 0.02 -0.02 0.23 -0.04 3.93 4.13 1p50A1 MET 233 H 0.02 0.36 0.18 -0.55 8.47 8.48 1p50A1 MET 233 HA 0.02 0.32 0.97 -0.75 4.52 5.08 1p50A1 MET 233 HB2 0.04 -0.03 0.04 -0.04 2.15 2.17 1p50A1 MET 233 HB3 0.02 -0.09 -0.13 -0.04 2.03 1.80 1p50A1 MET 233 HG2 -0.00 -0.07 -0.09 -0.04 2.63 2.42 1p50A1 MET 233 HG3 0.13 0.04 -0.21 -0.04 2.56 2.48 1p50A1 MET 233 HE3 0.33 0.01 -0.15 -0.04 2.10 2.25 1p50A1 GLN 234 H 0.03 0.40 0.26 -0.55 8.47 8.61 1p50A1 GLN 234 HA 0.06 0.08 0.46 -0.75 4.36 4.20 1p50A1 GLN 234 HB2 0.03 -0.03 0.17 -0.04 2.15 2.27 1p50A1 GLN 234 HB3 0.03 0.22 0.01 -0.04 2.02 2.23 1p50A1 GLN 234 HG2 0.02 -0.01 -0.19 -0.04 2.40 2.18 1p50A1 GLN 234 HG3 0.03 0.07 -0.37 -0.04 2.39 2.07 1p50A1 GLN 234 HE21 0.02 -0.10 -0.00 -0.04 6.97 6.84 1p50A1 GLN 234 HE22 0.02 0.08 -0.06 -0.04 7.69 7.69 1p50A1 LYS 235 H 0.05 0.11 0.20 -0.55 8.42 8.24 1p50A1 LYS 235 HA 0.03 0.14 0.73 -0.75 4.32 4.47 1p50A1 LYS 235 HB2 0.04 -0.07 0.18 -0.04 1.87 1.99 1p50A1 LYS 235 HB3 0.03 0.05 0.13 -0.04 1.79 1.97 1p50A1 LYS 235 HG2 0.07 -0.02 0.07 -0.04 1.46 1.54 1p50A1 LYS 235 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 1p50A1 LYS 235 HD2 0.03 -0.02 0.09 -0.04 1.69 1.75 1p50A1 LYS 235 HD3 0.04 0.14 0.06 -0.04 1.68 1.87 1p50A1 LYS 235 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1p50A1 LYS 235 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.96 1p50A1 GLY 236 H 0.03 0.71 0.23 -0.55 8.43 8.86 1p50A1 GLY 236 HA2 0.02 0.09 0.28 -0.51 4.01 3.90 1p50A1 GLY 236 HA3 0.02 0.11 0.84 -0.51 4.01 4.47 1p50A1 GLY 237 H 0.02 0.14 0.08 -0.55 8.43 8.12 1p50A1 GLY 237 HA2 0.02 0.33 0.80 -0.51 4.01 4.66 1p50A1 GLY 237 HA3 0.02 -0.09 0.31 -0.51 4.01 3.75 1p50A1 ASP 238 H 0.02 0.25 -0.11 -0.55 8.40 8.01 1p50A1 ASP 238 HA 0.02 0.03 0.55 -0.75 4.63 4.47 1p50A1 ASP 238 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1p50A1 ASP 238 HB3 0.02 0.11 0.15 -0.04 2.70 2.93 1p50A1 LEU 239 H 0.01 0.40 0.21 -0.55 8.37 8.44 1p50A1 LEU 239 HA 0.02 0.12 0.29 -0.75 4.35 4.02 1p50A1 LEU 239 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 1p50A1 LEU 239 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 1p50A1 LEU 239 HG -0.06 -0.05 -0.20 -0.04 1.64 1.30 1p50A1 LEU 239 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1p50A1 LEU 239 HD23 -0.08 0.02 0.01 -0.04 0.89 0.80 1p50A1 LYS 240 H 0.02 0.11 -0.26 -0.55 8.42 7.74 1p50A1 LYS 240 HA 0.07 0.08 0.27 -0.75 4.32 3.99 1p50A1 LYS 240 HB2 0.03 0.02 -0.10 -0.04 1.87 1.78 1p50A1 LYS 240 HB3 0.03 -0.08 -0.04 -0.04 1.79 1.66 1p50A1 LYS 240 HG2 0.04 -0.07 -0.13 -0.04 1.46 1.26 1p50A1 LYS 240 HG3 0.06 0.18 0.04 -0.04 1.46 1.69 1p50A1 LYS 240 HD2 0.03 0.27 0.02 -0.04 1.69 1.96 1p50A1 LYS 240 HD3 0.02 -0.09 -0.03 -0.04 1.68 1.54 1p50A1 LYS 240 HE2 0.03 -0.11 -0.06 -0.04 2.99 2.80 1p50A1 LYS 240 HE3 0.04 0.02 0.12 -0.04 2.99 3.13 1p50A1 THR 241 H 0.03 0.06 -0.29 -0.55 8.28 7.53 1p50A1 THR 241 HA 0.01 0.02 0.31 -0.75 4.39 3.97 1p50A1 THR 241 HB 0.02 0.10 0.05 -0.04 4.32 4.45 1p50A1 THR 241 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1p50A1 VAL 242 H 0.03 0.38 -0.21 -0.55 8.24 7.90 1p50A1 VAL 242 HA 0.02 0.04 0.28 -0.75 4.13 3.71 1p50A1 VAL 242 HB 0.06 0.02 0.09 -0.04 2.12 2.24 1p50A1 VAL 242 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 1p50A1 VAL 242 HG23 0.03 0.06 -0.09 -0.04 0.95 0.91 1p50A1 TYR 243 H 0.15 0.76 -0.03 -0.55 8.29 8.62 1p50A1 TYR 243 HA -0.05 0.02 0.43 -0.75 4.56 4.20 1p50A1 TYR 243 HB2 0.01 0.04 0.06 -0.04 3.06 3.14 1p50A1 TYR 243 HB3 -0.01 0.03 0.11 -0.04 2.98 3.06 1p50A1 TYR 243 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.11 1p50A1 TYR 243 HE2 0.27 0.06 -0.07 -0.04 6.85 7.08 1p50A1 LYS 244 H 0.08 0.71 -0.01 -0.55 8.42 8.64 1p50A1 LYS 244 HA -0.18 -0.08 0.36 -0.75 4.32 3.66 1p50A1 LYS 244 HB2 0.01 -0.01 0.09 -0.04 1.87 1.93 1p50A1 LYS 244 HB3 -0.02 0.16 0.13 -0.04 1.79 2.02 1p50A1 LYS 244 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1p50A1 LYS 244 HG3 -0.08 0.01 -0.15 -0.04 1.46 1.20 1p50A1 LYS 244 HD2 -0.15 -0.05 0.13 -0.04 1.69 1.58 1p50A1 LYS 244 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.57 1p50A1 LYS 244 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.88 1p50A1 LYS 244 HE3 -0.07 -0.02 0.00 -0.04 2.99 2.86 1p50A1 ARG 245 H -0.07 0.62 -0.32 -0.55 8.46 8.13 1p50A1 ARG 245 HA -0.15 -0.04 0.44 -0.75 4.34 3.83 1p50A1 ARG 245 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 1p50A1 ARG 245 HB3 -0.05 0.19 0.17 -0.04 1.80 2.07 1p50A1 ARG 245 HG2 -0.14 -0.02 -0.14 -0.04 1.67 1.34 1p50A1 ARG 245 HG3 -0.10 -0.11 -0.01 -0.04 1.67 1.42 1p50A1 ARG 245 HD2 0.04 0.15 0.08 -0.04 3.22 3.45 1p50A1 ARG 245 HD3 0.04 -0.06 -0.10 -0.04 3.22 3.06 1p50A1 LEU 246 H -0.16 0.63 0.04 -0.55 8.37 8.34 1p50A1 LEU 246 HA -0.14 0.02 0.35 -0.75 4.35 3.83 1p50A1 LEU 246 HB2 -0.07 0.10 0.13 -0.04 1.64 1.75 1p50A1 LEU 246 HB3 -0.28 0.07 0.19 -0.04 1.64 1.58 1p50A1 LEU 246 HG -0.21 -0.09 -0.24 -0.04 1.64 1.06 1p50A1 LEU 246 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1p50A1 LEU 246 HD23 0.05 0.03 -0.23 -0.04 0.89 0.69 1p50A1 VAL 247 H -0.60 0.68 -0.16 -0.55 8.24 7.62 1p50A1 VAL 247 HA -1.34 -0.04 0.38 -0.75 4.13 2.37 1p50A1 VAL 247 HB -0.63 0.12 0.12 -0.04 2.12 1.69 1p50A1 VAL 247 HG13 -1.28 -0.03 -0.10 -0.04 0.97 -0.48 1p50A1 VAL 247 HG23 -1.51 0.08 -0.04 -0.04 0.95 -0.56 1p50A1 THR 248 H -0.34 0.61 -0.06 -0.55 8.28 7.95 1p50A1 THR 248 HA -0.19 -0.06 0.37 -0.75 4.39 3.76 1p50A1 THR 248 HB -0.21 0.18 0.15 -0.04 4.32 4.40 1p50A1 THR 248 HG23 -0.13 -0.03 -0.03 -0.04 1.22 0.99 1p50A1 ALA 249 H -0.28 0.46 -0.46 -0.55 8.40 7.57 1p50A1 ALA 249 HA -0.25 0.00 0.40 -0.75 4.34 3.74 1p50A1 ALA 249 HB3 -0.31 0.04 0.08 -0.04 1.41 1.17 1p50A1 VAL 250 H -0.13 0.73 0.14 -0.55 8.24 8.43 1p50A1 VAL 250 HA 0.09 -0.02 0.32 -0.75 4.13 3.76 1p50A1 VAL 250 HB 0.19 -0.02 0.12 -0.04 2.12 2.37 1p50A1 VAL 250 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.99 1p50A1 VAL 250 HG23 0.05 0.10 0.04 -0.04 0.95 1.11 1p50A1 ASP 251 H 0.00 0.53 -0.10 -0.55 8.40 8.28 1p50A1 ASP 251 HA 0.18 -0.03 0.34 -0.75 4.63 4.37 1p50A1 ASP 251 HB2 -0.01 0.13 0.07 -0.04 2.71 2.86 1p50A1 ASP 251 HB3 0.08 -0.03 -0.04 -0.04 2.70 2.67 1p50A1 ASN 252 H -0.03 0.46 -0.19 -0.55 8.53 8.23 1p50A1 ASN 252 HA -0.01 -0.04 0.37 -0.75 4.76 4.33 1p50A1 ASN 252 HB2 -0.06 0.01 0.18 -0.04 2.88 2.97 1p50A1 ASN 252 HB3 -0.06 0.17 0.23 -0.04 2.79 3.09 1p50A1 ASN 252 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.94 1p50A1 ASN 252 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.65 1p50A1 ILE 253 H 0.03 0.67 -0.11 -0.55 8.25 8.30 1p50A1 ILE 253 HA 0.02 0.03 0.41 -0.75 4.18 3.89 1p50A1 ILE 253 HB 0.16 0.09 0.09 -0.04 1.89 2.19 1p50A1 ILE 253 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.40 1p50A1 ILE 253 HG13 0.05 0.15 -0.01 -0.04 1.21 1.36 1p50A1 ILE 253 HG23 0.23 -0.03 -0.17 -0.04 0.93 0.92 1p50A1 ILE 253 HD13 0.18 -0.03 -0.12 -0.04 0.88 0.87 1p50A1 GLU 254 H 0.13 0.83 -0.00 -0.55 8.60 9.00 1p50A1 GLU 254 HA -0.02 0.01 0.41 -0.75 4.29 3.93 1p50A1 GLU 254 HB2 0.14 0.11 0.13 -0.04 2.09 2.43 1p50A1 GLU 254 HB3 0.16 -0.09 0.08 -0.04 1.99 2.09 1p50A1 GLU 254 HG2 0.41 -0.08 0.01 -0.04 2.34 2.64 1p50A1 GLU 254 HG3 0.23 0.35 -0.07 -0.04 2.34 2.81 1p50A1 SER 255 H 0.02 0.42 -0.58 -0.55 8.46 7.77 1p50A1 SER 255 HA -0.01 0.02 0.51 -0.75 4.49 4.26 1p50A1 SER 255 HB2 -0.00 -0.12 0.12 -0.04 3.95 3.91 1p50A1 SER 255 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1p50A1 LYS 256 H -0.07 0.54 -0.23 -0.55 8.42 8.10 1p50A1 LYS 256 HA -0.05 0.15 0.99 -0.75 4.32 4.66 1p50A1 LYS 256 HB2 -0.06 0.04 0.07 -0.04 1.87 1.88 1p50A1 LYS 256 HB3 -0.05 -0.08 0.08 -0.04 1.79 1.70 1p50A1 LYS 256 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.25 1p50A1 LYS 256 HG3 -0.03 0.05 -0.23 -0.04 1.46 1.21 1p50A1 LYS 256 HD2 -0.03 0.00 -0.09 -0.04 1.69 1.53 1p50A1 LYS 256 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 1p50A1 LYS 256 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.82 1p50A1 LYS 256 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1p50A1 LEU 257 H -0.24 0.41 0.10 -0.55 8.37 8.09 1p50A1 LEU 257 HA -0.18 0.22 0.97 -0.75 4.35 4.60 1p50A1 LEU 257 HB2 -0.64 -0.01 -0.04 -0.04 1.64 0.91 1p50A1 LEU 257 HB3 -0.39 -0.04 -0.12 -0.04 1.64 1.05 1p50A1 LEU 257 HG -0.10 -0.01 -0.32 -0.04 1.64 1.16 1p50A1 LEU 257 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1p50A1 LEU 257 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 1p50A1 PRO 258 HA -0.10 0.12 0.61 -0.51 4.44 4.56 1p50A1 PRO 258 HB2 0.02 -0.05 0.06 -0.04 2.28 2.28 1p50A1 PRO 258 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1p50A1 PRO 258 HG2 0.02 -0.07 0.24 -0.04 2.03 2.18 1p50A1 PRO 258 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1p50A1 PRO 258 HD2 -0.09 0.08 0.23 -0.04 3.68 3.85 1p50A1 PRO 258 HD3 -0.08 0.22 0.13 -0.04 3.65 3.87 1p50A1 PHE 259 H 0.08 0.25 0.24 -0.55 8.34 8.35 1p50A1 PHE 259 HA 0.16 0.23 0.98 -0.75 4.62 5.23 1p50A1 PHE 259 HB2 0.22 0.02 0.09 -0.04 3.15 3.43 1p50A1 PHE 259 HB3 0.22 -0.02 0.02 -0.04 3.06 3.24 1p50A1 PHE 259 HD2 0.07 0.05 -0.22 -0.04 7.28 7.14 1p50A1 PHE 259 HE2 0.04 -0.01 -0.24 -0.04 7.38 7.13 1p50A1 PHE 259 HZ 0.03 0.00 -0.20 -0.04 7.32 7.11 1p50A1 SER 260 H 0.36 0.68 0.31 -0.55 8.46 9.27 1p50A1 SER 260 HA 0.21 0.02 0.50 -0.75 4.49 4.46 1p50A1 SER 260 HB2 0.22 -0.01 0.19 -0.04 3.95 4.31 1p50A1 SER 260 HB3 0.16 -0.07 -0.01 -0.04 3.93 3.97 1p50A1 HIS 261 H 0.20 0.22 0.20 -0.55 8.41 8.48 1p50A1 HIS 261 HA -0.03 0.20 0.79 -0.75 4.63 4.83 1p50A1 HIS 261 HB2 -0.09 0.05 -0.18 -0.04 3.26 3.01 1p50A1 HIS 261 HB3 -0.04 -0.01 0.09 -0.04 3.20 3.19 1p50A1 HIS 261 HD2 -1.90 0.01 -0.05 -0.04 6.97 4.98 1p50A1 HIS 261 HE1 -0.12 0.05 -0.12 -0.04 7.75 7.52 1p50A1 ASP 262 H -0.27 0.95 0.19 -0.55 8.40 8.73 1p50A1 ASP 262 HA 0.04 0.11 0.72 -0.75 4.63 4.75 1p50A1 ASP 262 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 1p50A1 ASP 262 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1p50A1 ASP 263 H 0.01 0.17 0.19 -0.55 8.40 8.23 1p50A1 ASP 263 HA 0.10 0.16 0.42 -0.75 4.63 4.55 1p50A1 ASP 263 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 1p50A1 ASP 263 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 1p50A1 ARG 264 H -0.16 -0.07 -0.17 -0.55 8.46 7.51 1p50A1 ARG 264 HA -0.11 0.21 0.99 -0.75 4.34 4.67 1p50A1 ARG 264 HB2 -0.27 -0.04 0.02 -0.04 1.90 1.57 1p50A1 ARG 264 HB3 -0.86 -0.06 0.00 -0.04 1.80 0.84 1p50A1 ARG 264 HG2 -0.23 0.04 0.10 -0.04 1.67 1.54 1p50A1 ARG 264 HG3 -0.20 0.10 0.05 -0.04 1.67 1.58 1p50A1 ARG 264 HD2 -0.23 -0.06 -0.01 -0.04 3.22 2.88 1p50A1 ARG 264 HD3 -0.93 -0.12 -0.07 -0.04 3.22 2.06 1p50A1 PHE 265 H -0.17 -0.11 -0.14 -0.55 8.34 7.37 1p50A1 PHE 265 HA -0.22 0.30 0.91 -0.75 4.62 4.87 1p50A1 PHE 265 HB2 -0.28 -0.05 -0.03 -0.04 3.15 2.75 1p50A1 PHE 265 HB3 -0.37 -0.01 0.06 -0.04 3.06 2.69 1p50A1 PHE 265 HD2 -0.25 0.00 -0.07 -0.04 7.28 6.92 1p50A1 PHE 265 HE2 0.03 0.02 -0.12 -0.04 7.38 7.28 1p50A1 PHE 265 HZ 0.08 0.05 -0.08 -0.04 7.32 7.33 1p50A1 GLY 266 H -0.25 0.36 -0.09 -0.55 8.43 7.90 1p50A1 GLY 266 HA2 -1.05 0.10 0.31 -0.51 4.01 2.85 1p50A1 GLY 266 HA3 -0.59 0.11 0.53 -0.51 4.01 3.55 1p50A1 PHE 267 H -0.39 0.39 0.29 -0.55 8.34 8.06 1p50A1 PHE 267 HA -0.09 0.15 0.72 -0.75 4.62 4.65 1p50A1 PHE 267 HB2 -0.09 0.08 0.11 -0.04 3.15 3.20 1p50A1 PHE 267 HB3 -0.04 0.04 0.09 -0.04 3.06 3.11 1p50A1 PHE 267 HD2 0.06 0.15 0.04 -0.04 7.28 7.49 1p50A1 PHE 267 HE2 0.11 -0.04 0.00 -0.04 7.38 7.41 1p50A1 PHE 267 HZ 0.10 -0.03 0.01 -0.04 7.32 7.36 1p50A1 LEU 268 H 0.13 0.33 0.22 -0.55 8.37 8.50 1p50A1 LEU 268 HA -0.03 0.09 0.58 -0.75 4.35 4.24 1p50A1 LEU 268 HB2 0.24 -0.03 0.04 -0.04 1.64 1.84 1p50A1 LEU 268 HB3 0.42 0.00 -0.07 -0.04 1.64 1.95 1p50A1 LEU 268 HG 0.04 0.01 -0.07 -0.04 1.64 1.59 1p50A1 LEU 268 HD13 0.17 -0.04 -0.06 -0.04 0.93 0.96 1p50A1 LEU 268 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.67 1p50A1 THR 269 H -0.04 0.20 0.06 -0.55 8.28 7.96 1p50A1 THR 269 HA -0.11 0.15 0.70 -0.75 4.39 4.37 1p50A1 THR 269 HB -0.05 -0.16 -0.03 -0.04 4.32 4.04 1p50A1 THR 269 HG23 -0.02 0.08 -0.41 -0.04 1.22 0.84 1p50A1 PHE 270 H -0.17 0.15 0.06 -0.55 8.34 7.83 1p50A1 PHE 270 HA -1.08 0.12 0.45 -0.75 4.62 3.35 1p50A1 PHE 270 HB2 -0.28 0.04 0.18 -0.04 3.15 3.05 1p50A1 PHE 270 HB3 -0.08 -0.05 0.10 -0.04 3.06 2.98 1p50A1 PHE 270 HD2 -0.01 0.07 0.02 -0.04 7.28 7.32 1p50A1 PHE 270 HE2 -0.19 -0.02 -0.20 -0.04 7.38 6.93 1p50A1 PHE 270 HZ -0.22 0.15 -0.15 -0.04 7.32 7.07 1p50A1 CYS 271 H -0.01 0.07 -0.07 -0.55 8.50 7.93 1p50A1 CYS 271 HA -0.36 0.26 0.84 -0.75 4.58 4.58 1p50A1 CYS 271 HB2 -0.16 0.05 0.01 -0.04 2.97 2.83 1p50A1 CYS 271 HB3 -0.07 -0.02 0.05 -0.04 2.97 2.88 1p50A1 PRO 272 HA 0.07 0.09 0.31 -0.51 4.44 4.40 1p50A1 PRO 272 HB2 0.04 0.08 -0.08 -0.04 2.28 2.28 1p50A1 PRO 272 HB3 0.39 0.03 -0.00 -0.04 2.02 2.40 1p50A1 PRO 272 HG2 -0.24 -0.01 -0.05 -0.04 2.03 1.69 1p50A1 PRO 272 HG3 -0.17 0.04 -0.10 -0.04 2.03 1.76 1p50A1 PRO 272 HD2 -0.40 0.20 0.23 -0.04 3.68 3.68 1p50A1 PRO 272 HD3 0.00 0.13 0.03 -0.04 3.65 3.76 1p50A1 THR 273 H -0.24 -0.01 -0.58 -0.55 8.28 6.90 1p50A1 THR 273 HA -0.38 0.18 0.46 -0.75 4.39 3.91 1p50A1 THR 273 HB -0.69 0.14 -0.00 -0.04 4.32 3.72 1p50A1 THR 273 HG23 -0.95 -0.02 -0.07 -0.04 1.22 0.15 1p50A1 ASN 274 H -0.05 0.33 -0.28 -0.55 8.53 7.98 1p50A1 ASN 274 HA 0.06 0.31 0.79 -0.75 4.76 5.16 1p50A1 ASN 274 HB2 -0.01 -0.09 -0.02 -0.04 2.88 2.71 1p50A1 ASN 274 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 1p50A1 ASN 274 HD21 0.03 0.00 -0.12 -0.04 7.03 6.90 1p50A1 ASN 274 HD22 0.02 -0.13 -0.08 -0.04 7.74 7.51 1p50A1 LEU 275 H 0.01 0.16 -0.38 -0.55 8.37 7.61 1p50A1 LEU 275 HA -0.11 0.17 0.40 -0.75 4.35 4.05 1p50A1 LEU 275 HB2 -0.20 0.06 0.01 -0.04 1.64 1.47 1p50A1 LEU 275 HB3 -0.27 0.10 0.13 -0.04 1.64 1.55 1p50A1 LEU 275 HG -0.14 -0.03 -0.07 -0.04 1.64 1.36 1p50A1 LEU 275 HD13 -0.64 0.02 -0.01 -0.04 0.93 0.26 1p50A1 LEU 275 HD23 -0.38 0.02 0.01 -0.04 0.89 0.50 1p50A1 GLY 276 H -0.28 0.55 0.21 -0.55 8.43 8.37 1p50A1 GLY 276 HA2 -0.96 0.02 0.34 -0.51 4.01 2.91 1p50A1 GLY 276 HA3 -0.51 0.02 0.51 -0.51 4.01 3.53 1p50A1 THR 277 H -0.05 0.51 0.24 -0.55 8.28 8.43 1p50A1 THR 277 HA 0.12 0.08 0.83 -0.75 4.39 4.66 1p50A1 THR 277 HB 0.10 -0.11 0.18 -0.04 4.32 4.45 1p50A1 THR 277 HG23 0.17 -0.03 -0.03 -0.04 1.22 1.29 1p50A1 THR 278 H -0.00 0.33 -0.36 -0.55 8.28 7.70 1p50A1 THR 278 HA 0.02 0.34 0.28 -0.75 4.39 4.27 1p50A1 THR 278 HB -0.01 -0.09 0.19 -0.04 4.32 4.37 1p50A1 THR 278 HG23 0.03 0.10 -0.29 -0.04 1.22 1.02 1p50A1 MET 279 H 0.08 -0.05 -0.59 -0.55 8.47 7.35 1p50A1 MET 279 HA 0.08 0.51 1.11 -0.75 4.52 5.46 1p50A1 MET 279 HB2 0.16 0.05 0.01 -0.04 2.15 2.33 1p50A1 MET 279 HB3 0.13 -0.03 0.06 -0.04 2.03 2.14 1p50A1 MET 279 HG2 0.14 -0.07 -0.20 -0.04 2.63 2.47 1p50A1 MET 279 HG3 0.19 0.10 -0.02 -0.04 2.56 2.79 1p50A1 MET 279 HE3 0.63 0.00 -0.04 -0.04 2.10 2.65 1p50A1 ARG 280 H 0.06 0.47 0.25 -0.55 8.46 8.70 1p50A1 ARG 280 HA 0.06 0.27 0.76 -0.75 4.34 4.67 1p50A1 ARG 280 HB2 0.05 0.04 -0.17 -0.04 1.90 1.78 1p50A1 ARG 280 HB3 0.03 -0.10 0.08 -0.04 1.80 1.77 1p50A1 ARG 280 HG2 0.04 -0.04 -0.25 -0.04 1.67 1.38 1p50A1 ARG 280 HG3 0.06 0.23 0.00 -0.04 1.67 1.91 1p50A1 ARG 280 HD2 0.06 -0.00 -0.13 -0.04 3.22 3.11 1p50A1 ARG 280 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.09 1p50A1 ALA 281 H 0.05 0.21 0.15 -0.55 8.40 8.26 1p50A1 ALA 281 HA 0.05 0.16 1.02 -0.75 4.34 4.81 1p50A1 ALA 281 HB3 0.03 -0.02 0.14 -0.04 1.41 1.51 1p50A1 SER 282 H 0.01 0.91 0.50 -0.55 8.46 9.34 1p50A1 SER 282 HA 0.01 0.24 0.85 -0.75 4.49 4.84 1p50A1 SER 282 HB2 0.04 -0.04 -0.10 -0.04 3.95 3.81 1p50A1 SER 282 HB3 0.03 0.03 -0.40 -0.04 3.93 3.55 1p50A1 VAL 283 H 0.04 0.48 0.31 -0.55 8.24 8.52 1p50A1 VAL 283 HA -0.02 0.34 1.00 -0.75 4.13 4.70 1p50A1 VAL 283 HB 0.03 -0.03 0.03 -0.04 2.12 2.11 1p50A1 VAL 283 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1p50A1 VAL 283 HG23 0.03 0.02 -0.03 -0.04 0.95 0.92 1p50A1 HIS 284 H 0.05 0.44 0.34 -0.55 8.41 8.69 1p50A1 HIS 284 HA 0.00 0.33 0.80 -0.75 4.63 5.01 1p50A1 HIS 284 HB2 -0.05 -0.11 0.26 -0.04 3.26 3.32 1p50A1 HIS 284 HB3 -0.05 0.01 0.05 -0.04 3.20 3.16 1p50A1 HIS 284 HD2 -0.02 0.01 -0.23 -0.04 6.97 6.68 1p50A1 HIS 284 HE1 -0.90 0.12 -0.02 -0.04 7.75 6.91 1p50A1 ILE 285 H 0.12 0.60 0.27 -0.55 8.25 8.70 1p50A1 ILE 285 HA 0.11 0.23 1.02 -0.75 4.18 4.78 1p50A1 ILE 285 HB 0.07 -0.06 -0.20 -0.04 1.89 1.66 1p50A1 ILE 285 HG12 0.11 0.14 -0.29 -0.04 1.49 1.41 1p50A1 ILE 285 HG13 0.15 -0.15 -0.32 -0.04 1.21 0.84 1p50A1 ILE 285 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 1p50A1 ILE 285 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1p50A1 GLN 286 H 0.16 0.43 0.24 -0.55 8.47 8.76 1p50A1 GLN 286 HA 0.13 0.32 1.03 -0.75 4.36 5.09 1p50A1 GLN 286 HB2 0.10 0.01 0.21 -0.04 2.15 2.43 1p50A1 GLN 286 HB3 0.09 -0.05 0.08 -0.04 2.02 2.09 1p50A1 GLN 286 HG2 0.03 0.14 -0.10 -0.04 2.40 2.44 1p50A1 GLN 286 HG3 0.05 -0.05 -0.14 -0.04 2.39 2.22 1p50A1 GLN 286 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 1p50A1 GLN 286 HE22 -0.00 0.14 -0.04 -0.04 7.69 7.75 1p50A1 LEU 287 H 0.15 0.23 0.02 -0.55 8.37 8.22 1p50A1 LEU 287 HA 0.18 0.20 0.68 -0.75 4.35 4.65 1p50A1 LEU 287 HB2 0.03 -0.02 0.02 -0.04 1.64 1.63 1p50A1 LEU 287 HB3 0.00 -0.11 0.11 -0.04 1.64 1.60 1p50A1 LEU 287 HG 0.05 -0.04 -0.73 -0.04 1.64 0.88 1p50A1 LEU 287 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.67 1p50A1 LEU 287 HD23 -0.10 0.07 0.05 -0.04 0.89 0.87 1p50A1 PRO 288 HA 0.07 0.05 0.33 -0.51 4.44 4.39 1p50A1 PRO 288 HB2 0.05 0.08 0.01 -0.04 2.28 2.38 1p50A1 PRO 288 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1p50A1 PRO 288 HG2 0.11 -0.10 0.08 -0.04 2.03 2.08 1p50A1 PRO 288 HG3 0.07 0.13 0.06 -0.04 2.03 2.24 1p50A1 PRO 288 HD2 0.23 0.21 0.02 -0.04 3.68 4.09 1p50A1 PRO 288 HD3 0.11 0.17 0.02 -0.04 3.65 3.91 1p50A1 LYS 289 H 0.07 0.15 -0.11 -0.55 8.42 7.98 1p50A1 LYS 289 HA 0.03 0.09 0.42 -0.75 4.32 4.11 1p50A1 LYS 289 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 1p50A1 LYS 289 HB3 0.03 0.07 -0.04 -0.04 1.79 1.80 1p50A1 LYS 289 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1p50A1 LYS 289 HG3 0.06 -0.12 0.05 -0.04 1.46 1.41 1p50A1 LYS 289 HD2 0.05 0.18 0.06 -0.04 1.69 1.94 1p50A1 LYS 289 HD3 0.03 0.10 -0.16 -0.04 1.68 1.61 1p50A1 LYS 289 HE2 0.03 -0.08 0.00 -0.04 2.99 2.90 1p50A1 LYS 289 HE3 0.05 -0.06 0.02 -0.04 2.99 2.96 1p50A1 LEU 290 H 0.02 0.07 -0.16 -0.55 8.37 7.75 1p50A1 LEU 290 HA -0.01 0.11 0.44 -0.75 4.35 4.14 1p50A1 LEU 290 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1p50A1 LEU 290 HB3 -0.04 -0.02 -0.08 -0.04 1.64 1.46 1p50A1 LEU 290 HG -0.03 -0.00 -0.08 -0.04 1.64 1.49 1p50A1 LEU 290 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1p50A1 LEU 290 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 1p50A1 ALA 291 H 0.02 0.93 -0.09 -0.55 8.40 8.72 1p50A1 ALA 291 HA -0.08 0.03 0.43 -0.75 4.34 3.97 1p50A1 ALA 291 HB3 0.08 -0.02 -0.04 -0.04 1.41 1.39 1p50A1 LYS 292 H 0.02 0.35 -0.71 -0.55 8.42 7.53 1p50A1 LYS 292 HA 0.04 0.01 0.32 -0.75 4.32 3.94 1p50A1 LYS 292 HB2 0.02 0.14 0.16 -0.04 1.87 2.16 1p50A1 LYS 292 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1p50A1 LYS 292 HG2 0.01 -0.02 0.02 -0.04 1.46 1.44 1p50A1 LYS 292 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 1p50A1 LYS 292 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 1p50A1 LYS 292 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 1p50A1 LYS 292 HE2 0.02 -0.05 0.13 -0.04 2.99 3.05 1p50A1 LYS 292 HE3 0.03 0.06 0.11 -0.04 2.99 3.15 1p50A1 ASP 293 H 0.00 0.12 -1.10 -0.55 8.40 6.87 1p50A1 ASP 293 HA 0.03 0.08 0.56 -0.75 4.63 4.55 1p50A1 ASP 293 HB2 0.01 0.17 0.05 -0.04 2.71 2.91 1p50A1 ASP 293 HB3 0.00 0.04 -0.07 -0.04 2.70 2.63 1p50A1 ARG 294 H 0.04 0.23 0.10 -0.55 8.46 8.28 1p50A1 ARG 294 HA -0.14 0.07 0.32 -0.75 4.34 3.84 1p50A1 ARG 294 HB2 0.14 0.03 0.12 -0.04 1.90 2.15 1p50A1 ARG 294 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 1p50A1 ARG 294 HG2 0.02 0.03 -0.10 -0.04 1.67 1.58 1p50A1 ARG 294 HG3 -0.06 -0.02 0.12 -0.04 1.67 1.66 1p50A1 ARG 294 HD2 0.41 -0.02 -0.02 -0.04 3.22 3.55 1p50A1 ARG 294 HD3 0.15 -0.01 0.00 -0.04 3.22 3.33 1p50A1 LYS 295 H -0.01 0.03 -0.59 -0.55 8.42 7.30 1p50A1 LYS 295 HA -0.01 0.13 0.46 -0.75 4.32 4.14 1p50A1 LYS 295 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.89 1p50A1 LYS 295 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 1p50A1 LYS 295 HG2 0.00 0.07 0.01 -0.04 1.46 1.50 1p50A1 LYS 295 HG3 0.01 -0.08 -0.00 -0.04 1.46 1.34 1p50A1 LYS 295 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1p50A1 LYS 295 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1p50A1 LYS 295 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1p50A1 LYS 295 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1p50A1 VAL 296 H -0.02 0.15 0.07 -0.55 8.24 7.89 1p50A1 VAL 296 HA -0.02 0.04 0.37 -0.75 4.13 3.76 1p50A1 VAL 296 HB -0.01 0.03 0.07 -0.04 2.12 2.16 1p50A1 VAL 296 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 1p50A1 VAL 296 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1p50A1 LEU 297 H -0.06 0.32 -0.46 -0.55 8.37 7.63 1p50A1 LEU 297 HA -0.06 0.07 0.39 -0.75 4.35 3.99 1p50A1 LEU 297 HB2 -0.15 0.11 -0.09 -0.04 1.64 1.48 1p50A1 LEU 297 HB3 -0.18 -0.01 0.01 -0.04 1.64 1.42 1p50A1 LEU 297 HG -0.23 0.01 -0.35 -0.04 1.64 1.03 1p50A1 LEU 297 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1p50A1 LEU 297 HD23 -0.72 -0.02 -0.11 -0.04 0.89 0.00 1p50A1 GLU 298 H -0.07 0.53 -0.08 -0.55 8.60 8.44 1p50A1 GLU 298 HA -0.05 -0.01 0.43 -0.75 4.29 3.91 1p50A1 GLU 298 HB2 -0.03 0.11 0.24 -0.04 2.09 2.37 1p50A1 GLU 298 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 1p50A1 GLU 298 HG2 -0.07 -0.11 0.07 -0.04 2.34 2.19 1p50A1 GLU 298 HG3 -0.07 0.41 0.24 -0.04 2.34 2.88 1p50A1 ASP 299 H -0.02 0.48 -0.19 -0.55 8.40 8.11 1p50A1 ASP 299 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1p50A1 ASP 299 HB2 -0.01 0.06 0.13 -0.04 2.71 2.84 1p50A1 ASP 299 HB3 -0.02 -0.01 -0.00 -0.04 2.70 2.63 1p50A1 ILE 300 H -0.00 0.49 -0.24 -0.55 8.25 7.95 1p50A1 ILE 300 HA 0.04 0.00 0.39 -0.75 4.18 3.86 1p50A1 ILE 300 HB 0.02 0.13 0.19 -0.04 1.89 2.19 1p50A1 ILE 300 HG12 -0.00 0.65 0.24 -0.04 1.49 2.34 1p50A1 ILE 300 HG13 0.01 -0.08 0.02 -0.04 1.21 1.12 1p50A1 ILE 300 HG23 0.17 -0.02 -0.11 -0.04 0.93 0.92 1p50A1 ILE 300 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 1p50A1 ALA 301 H 0.02 0.63 -0.03 -0.55 8.40 8.47 1p50A1 ALA 301 HA 0.11 -0.03 0.29 -0.75 4.34 3.96 1p50A1 ALA 301 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 1p50A1 SER 302 H 0.01 0.59 -0.25 -0.55 8.46 8.27 1p50A1 SER 302 HA -0.00 0.04 0.45 -0.75 4.49 4.22 1p50A1 SER 302 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1p50A1 SER 302 HB3 -0.02 0.15 0.16 -0.04 3.93 4.18 1p50A1 LYS 303 H -0.02 0.47 -0.23 -0.55 8.42 8.09 1p50A1 LYS 303 HA -0.13 0.00 0.46 -0.75 4.32 3.90 1p50A1 LYS 303 HB2 -0.27 0.20 0.15 -0.04 1.87 1.92 1p50A1 LYS 303 HB3 -0.39 -0.09 0.10 -0.04 1.79 1.36 1p50A1 LYS 303 HG2 -0.07 0.21 0.13 -0.04 1.46 1.68 1p50A1 LYS 303 HG3 -0.11 -0.08 0.06 -0.04 1.46 1.28 1p50A1 LYS 303 HD2 -0.14 -0.04 0.06 -0.04 1.69 1.53 1p50A1 LYS 303 HD3 -0.10 0.01 0.05 -0.04 1.68 1.60 1p50A1 LYS 303 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.87 1p50A1 LYS 303 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 1p50A1 PHE 304 H 0.13 0.48 -0.39 -0.55 8.34 8.01 1p50A1 PHE 304 HA -0.03 0.16 0.91 -0.75 4.62 4.90 1p50A1 PHE 304 HB2 -0.04 0.08 0.11 -0.04 3.15 3.26 1p50A1 PHE 304 HB3 -0.03 -0.06 0.21 -0.04 3.06 3.14 1p50A1 PHE 304 HD2 -0.03 0.10 -0.05 -0.04 7.28 7.25 1p50A1 PHE 304 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.20 1p50A1 PHE 304 HZ -0.03 -0.05 -0.05 -0.04 7.32 7.14 1p50A1 ASN 305 H 0.02 0.53 -0.21 -0.55 8.53 8.32 1p50A1 ASN 305 HA -0.02 0.06 0.38 -0.75 4.76 4.43 1p50A1 ASN 305 HB2 0.03 0.20 0.09 -0.04 2.88 3.16 1p50A1 ASN 305 HB3 -0.01 -0.14 0.26 -0.04 2.79 2.86 1p50A1 ASN 305 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.94 1p50A1 ASN 305 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.61 1p50A1 LEU 306 H 0.06 0.51 -0.16 -0.55 8.37 8.23 1p50A1 LEU 306 HA 0.01 0.15 1.02 -0.75 4.35 4.78 1p50A1 LEU 306 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.57 1p50A1 LEU 306 HB3 0.00 -0.02 -0.06 -0.04 1.64 1.53 1p50A1 LEU 306 HG 0.09 0.11 -0.23 -0.04 1.64 1.57 1p50A1 LEU 306 HD13 -0.09 -0.06 -0.14 -0.04 0.93 0.61 1p50A1 LEU 306 HD23 0.00 0.04 -0.35 -0.04 0.89 0.54 1p50A1 GLN 307 H 0.01 1.04 0.39 -0.55 8.47 9.37 1p50A1 GLN 307 HA 0.00 0.14 0.91 -0.75 4.36 4.66 1p50A1 GLN 307 HB2 0.01 0.02 -0.11 -0.04 2.15 2.03 1p50A1 GLN 307 HB3 0.03 0.03 -0.06 -0.04 2.02 1.97 1p50A1 GLN 307 HG2 0.01 0.00 -0.32 -0.04 2.40 2.06 1p50A1 GLN 307 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1p50A1 GLN 307 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.90 1p50A1 GLN 307 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 1p50A1 VAL 308 H 0.00 0.17 0.15 -0.55 8.24 8.02 1p50A1 VAL 308 HA 0.03 0.28 0.95 -0.75 4.13 4.65 1p50A1 VAL 308 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 1p50A1 VAL 308 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 1p50A1 VAL 308 HG23 -0.08 -0.00 -0.20 -0.04 0.95 0.63 1p50A1 ARG 309 H 0.09 0.66 0.28 -0.55 8.46 8.94 1p50A1 ARG 309 HA 0.04 0.12 0.90 -0.75 4.34 4.64 1p50A1 ARG 309 HB2 0.08 0.07 -0.03 -0.04 1.90 1.98 1p50A1 ARG 309 HB3 0.05 0.03 -0.20 -0.04 1.80 1.64 1p50A1 ARG 309 HG2 -0.02 -0.04 -0.12 -0.04 1.67 1.45 1p50A1 ARG 309 HG3 0.03 0.06 -0.36 -0.04 1.67 1.35 1p50A1 ARG 309 HD2 0.06 0.07 -0.17 -0.04 3.22 3.14 1p50A1 ARG 309 HD3 0.02 -0.16 -0.14 -0.04 3.22 2.91 1p50A1 GLY 310 H 0.04 0.17 0.08 -0.55 8.43 8.17 1p50A1 GLY 310 HA2 -0.04 0.03 0.31 -0.51 4.01 3.81 1p50A1 GLY 310 HA3 -0.00 0.01 -0.21 -0.51 4.01 3.30 1p50A1 THR 311 H -0.13 0.17 0.21 -0.55 8.28 7.98 1p50A1 THR 311 HA -0.38 0.09 0.25 -0.75 4.39 3.60 1p50A1 THR 311 HB -0.06 0.02 0.08 -0.04 4.32 4.32 1p50A1 THR 311 HG23 -0.32 0.03 0.03 -0.04 1.22 0.92 1p50A1 ARG 312 H 0.03 0.05 -0.27 -0.55 8.46 7.72 1p50A1 ARG 312 HA 0.22 0.25 0.66 -0.75 4.34 4.72 1p50A1 ARG 312 HB2 0.06 -0.06 -0.01 -0.04 1.90 1.84 1p50A1 ARG 312 HB3 0.07 0.02 0.11 -0.04 1.80 1.95 1p50A1 ARG 312 HG2 0.05 0.12 -0.06 -0.04 1.67 1.74 1p50A1 ARG 312 HG3 0.03 -0.09 -0.04 -0.04 1.67 1.54 1p50A1 ARG 312 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1p50A1 ARG 312 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1p50A1 GLY 313 H 0.11 0.46 -0.54 -0.55 8.43 7.91 1p50A1 GLY 313 HA2 0.16 0.04 0.15 -0.51 4.01 3.85 1p50A1 GLY 313 HA3 0.16 0.19 0.84 -0.51 4.01 4.69 1p50A1 GLU 314 H 0.10 0.11 0.07 -0.55 8.60 8.33 1p50A1 GLU 314 HA -0.06 0.03 0.48 -0.75 4.29 3.99 1p50A1 GLU 314 HB2 -0.29 0.00 0.09 -0.04 2.09 1.85 1p50A1 GLU 314 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 1p50A1 GLU 314 HG2 0.12 -0.01 -0.01 -0.04 2.34 2.40 1p50A1 GLU 314 HG3 0.22 0.01 -0.31 -0.04 2.34 2.22 1p50A1 HIS 315 H -0.29 0.14 0.18 -0.55 8.41 7.89 1p50A1 HIS 315 HA 0.04 0.05 0.33 -0.75 4.63 4.30 1p50A1 HIS 315 HB2 0.06 0.16 -0.14 -0.04 3.26 3.31 1p50A1 HIS 315 HB3 0.15 -0.00 0.17 -0.04 3.20 3.47 1p50A1 HIS 315 HD2 0.04 0.10 0.02 -0.04 6.97 7.09 1p50A1 HIS 315 HE1 -0.64 -0.04 -0.04 -0.04 7.75 6.98 1p50A1 THR 316 H 0.05 0.07 -0.18 -0.55 8.28 7.67 1p50A1 THR 316 HA 0.07 0.20 0.81 -0.75 4.39 4.72 1p50A1 THR 316 HB 0.04 -0.10 0.05 -0.04 4.32 4.27 1p50A1 THR 316 HG23 0.09 0.09 -0.46 -0.04 1.22 0.90 1p50A1 GLU 317 H 0.01 0.16 0.13 -0.55 8.60 8.35 1p50A1 GLU 317 HA 0.00 0.21 0.88 -0.75 4.29 4.62 1p50A1 GLU 317 HB2 -0.02 0.00 0.03 -0.04 2.09 2.06 1p50A1 GLU 317 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1p50A1 GLU 317 HG2 0.02 -0.04 -0.15 -0.04 2.34 2.14 1p50A1 GLU 317 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 1p50A1 SER 318 H -0.13 0.16 0.15 -0.55 8.46 8.10 1p50A1 SER 318 HA -0.28 -0.00 0.70 -0.75 4.49 4.15 1p50A1 SER 318 HB2 -1.05 0.12 -0.23 -0.04 3.95 2.75 1p50A1 SER 318 HB3 -0.98 0.05 0.02 -0.04 3.93 2.98 1p50A1 GLU 319 H -0.19 0.30 0.20 -0.55 8.60 8.37 1p50A1 GLU 319 HA -0.09 0.15 0.93 -0.75 4.29 4.54 1p50A1 GLU 319 HB2 -0.07 0.01 0.20 -0.04 2.09 2.19 1p50A1 GLU 319 HB3 -0.05 0.06 0.07 -0.04 1.99 2.03 1p50A1 GLU 319 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.28 1p50A1 GLU 319 HG3 -0.05 -0.01 -0.19 -0.04 2.34 2.05 1p50A1 GLY 320 H -0.08 0.19 0.05 -0.55 8.43 8.04 1p50A1 GLY 320 HA2 -0.04 0.04 0.29 -0.51 4.01 3.79 1p50A1 GLY 320 HA3 -0.05 0.19 0.54 -0.51 4.01 4.18 1p50A1 GLY 321 H -0.12 0.07 -0.11 -0.55 8.43 7.72 1p50A1 GLY 321 HA2 -0.06 0.01 0.19 -0.51 4.01 3.64 1p50A1 GLY 321 HA3 0.01 0.07 0.28 -0.51 4.01 3.87 1p50A1 VAL 322 H -0.21 -0.03 -0.83 -0.55 8.24 6.61 1p50A1 VAL 322 HA -0.02 0.30 0.81 -0.75 4.13 4.46 1p50A1 VAL 322 HB -0.16 -0.04 0.08 -0.04 2.12 1.95 1p50A1 VAL 322 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.58 1p50A1 VAL 322 HG23 -0.04 0.08 -0.16 -0.04 0.95 0.79 1p50A1 TYR 323 H 0.17 0.56 0.18 -0.55 8.29 8.65 1p50A1 TYR 323 HA -0.06 0.12 0.91 -0.75 4.56 4.77 1p50A1 TYR 323 HB2 -0.00 0.03 -0.02 -0.04 3.06 3.03 1p50A1 TYR 323 HB3 -0.01 0.05 -0.06 -0.04 2.98 2.92 1p50A1 TYR 323 HD2 -0.01 0.14 -0.15 -0.04 7.15 7.09 1p50A1 TYR 323 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1p50A1 ASP 324 H 0.13 0.73 0.10 -0.55 8.40 8.82 1p50A1 ASP 324 HA 0.25 0.25 0.72 -0.75 4.63 5.10 1p50A1 ASP 324 HB2 0.16 0.11 -0.20 -0.04 2.71 2.75 1p50A1 ASP 324 HB3 0.11 -0.20 -0.00 -0.04 2.70 2.57 1p50A1 ILE 325 H 0.10 0.48 0.27 -0.55 8.25 8.55 1p50A1 ILE 325 HA 0.04 0.35 1.04 -0.75 4.18 4.85 1p50A1 ILE 325 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1p50A1 ILE 325 HG12 0.06 -0.00 -0.14 -0.04 1.49 1.36 1p50A1 ILE 325 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.03 1p50A1 ILE 325 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 1p50A1 ILE 325 HD13 -0.04 0.00 -0.21 -0.04 0.88 0.60 1p50A1 SER 326 H 0.03 0.64 0.38 -0.55 8.46 8.96 1p50A1 SER 326 HA 0.02 0.18 0.99 -0.75 4.49 4.93 1p50A1 SER 326 HB2 0.03 0.22 0.08 -0.04 3.95 4.24 1p50A1 SER 326 HB3 0.04 -0.14 -0.27 -0.04 3.93 3.52 1p50A1 ASN 327 H 0.02 0.27 0.28 -0.55 8.53 8.55 1p50A1 ASN 327 HA 0.01 0.15 0.64 -0.75 4.76 4.81 1p50A1 ASN 327 HB2 0.02 0.10 0.07 -0.04 2.88 3.03 1p50A1 ASN 327 HB3 0.01 -0.12 0.13 -0.04 2.79 2.76 1p50A1 ASN 327 HD21 0.07 0.05 -0.06 -0.04 7.03 7.04 1p50A1 ASN 327 HD22 0.05 0.20 -0.04 -0.04 7.74 7.90 1p50A1 LYS 328 H -0.01 0.64 0.36 -0.55 8.42 8.86 1p50A1 LYS 328 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 1p50A1 LYS 328 HB2 -0.06 -0.06 -0.18 -0.04 1.87 1.53 1p50A1 LYS 328 HB3 -0.12 0.01 0.10 -0.04 1.79 1.74 1p50A1 LYS 328 HG2 -0.68 0.08 -0.23 -0.04 1.46 0.60 1p50A1 LYS 328 HG3 -0.14 -0.11 -0.06 -0.04 1.46 1.10 1p50A1 LYS 328 HD2 -0.11 -0.05 -0.08 -0.04 1.69 1.41 1p50A1 LYS 328 HD3 -0.23 0.05 -0.02 -0.04 1.68 1.44 1p50A1 LYS 328 HE2 -0.80 0.21 0.05 -0.04 2.99 2.41 1p50A1 LYS 328 HE3 -0.13 -0.13 -0.02 -0.04 2.99 2.67 1p50A1 ARG 329 H -0.06 0.10 0.10 -0.55 8.46 8.04 1p50A1 ARG 329 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1p50A1 ARG 329 HB2 0.03 -0.05 0.00 -0.04 1.90 1.84 1p50A1 ARG 329 HB3 0.09 0.10 -0.02 -0.04 1.80 1.93 1p50A1 ARG 329 HG2 -0.07 0.04 -0.17 -0.04 1.67 1.43 1p50A1 ARG 329 HG3 -0.09 -0.10 0.10 -0.04 1.67 1.55 1p50A1 ARG 329 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1p50A1 ARG 329 HD3 0.00 -0.07 0.02 -0.04 3.22 3.13 1p50A1 ARG 330 H 0.54 -0.08 0.23 -0.55 8.46 8.59 1p50A1 ARG 330 HA 0.11 0.17 0.89 -0.75 4.34 4.75 1p50A1 ARG 330 HB2 0.25 0.05 0.05 -0.04 1.90 2.21 1p50A1 ARG 330 HB3 0.10 -0.28 0.08 -0.04 1.80 1.66 1p50A1 ARG 330 HG2 0.13 0.27 -0.13 -0.04 1.67 1.89 1p50A1 ARG 330 HG3 0.25 0.13 -0.19 -0.04 1.67 1.83 1p50A1 ARG 330 HD2 0.13 -0.07 0.10 -0.04 3.22 3.34 1p50A1 ARG 330 HD3 0.09 -0.05 -0.29 -0.04 3.22 2.93 1p50A1 LEU 331 H -0.35 0.03 0.18 -0.55 8.37 7.68 1p50A1 LEU 331 HA -0.12 0.02 0.81 -0.75 4.35 4.30 1p50A1 LEU 331 HB2 -0.63 -0.00 -0.29 -0.04 1.64 0.67 1p50A1 LEU 331 HB3 -1.76 0.02 0.06 -0.04 1.64 -0.08 1p50A1 LEU 331 HG -0.79 0.08 -0.39 -0.04 1.64 0.50 1p50A1 LEU 331 HD13 -0.37 0.01 -0.05 -0.04 0.93 0.48 1p50A1 LEU 331 HD23 -0.99 0.01 -0.11 -0.04 0.89 -0.24 1p50A1 GLY 332 H 0.49 0.09 0.13 -0.55 8.43 8.60 1p50A1 GLY 332 HA2 0.25 0.01 0.30 -0.51 4.01 4.05 1p50A1 GLY 332 HA3 0.21 0.32 0.80 -0.51 4.01 4.83 1p50A1 LEU 333 H 0.10 0.25 -0.02 -0.55 8.37 8.16 1p50A1 LEU 333 HA -0.00 0.07 0.53 -0.75 4.35 4.20 1p50A1 LEU 333 HB2 0.04 -0.13 0.00 -0.04 1.64 1.51 1p50A1 LEU 333 HB3 0.04 0.20 -0.27 -0.04 1.64 1.57 1p50A1 LEU 333 HG 0.07 0.01 -0.41 -0.04 1.64 1.27 1p50A1 LEU 333 HD13 0.04 0.02 -0.32 -0.04 0.93 0.63 1p50A1 LEU 333 HD23 0.08 0.02 -0.64 -0.04 0.89 0.31 1p50A1 THR 334 H 0.03 0.09 0.11 -0.55 8.28 7.96 1p50A1 THR 334 HA 0.03 0.22 0.52 -0.75 4.39 4.42 1p50A1 THR 334 HB 0.07 0.07 0.21 -0.04 4.32 4.63 1p50A1 THR 334 HG23 -0.01 0.06 0.01 -0.04 1.22 1.25 1p50A1 GLU 335 H 0.03 0.13 0.23 -0.55 8.60 8.45 1p50A1 GLU 335 HA 0.17 0.13 0.45 -0.75 4.29 4.28 1p50A1 GLU 335 HB2 0.10 0.17 0.05 -0.04 2.09 2.37 1p50A1 GLU 335 HB3 0.54 0.02 0.02 -0.04 1.99 2.53 1p50A1 GLU 335 HG2 -1.22 -0.01 -0.01 -0.04 2.34 1.06 1p50A1 GLU 335 HG3 -0.03 0.13 0.11 -0.04 2.34 2.51 1p50A1 TYR 336 H 0.30 0.30 -0.18 -0.55 8.29 8.17 1p50A1 TYR 336 HA 0.11 0.10 0.35 -0.75 4.56 4.36 1p50A1 TYR 336 HB2 0.17 0.09 -0.37 -0.04 3.06 2.91 1p50A1 TYR 336 HB3 0.08 -0.07 -0.06 -0.04 2.98 2.89 1p50A1 TYR 336 HD2 0.05 0.09 -0.09 -0.04 7.15 7.16 1p50A1 TYR 336 HE2 0.01 0.07 -0.10 -0.04 6.85 6.79 1p50A1 GLN 337 H 0.12 0.05 -0.26 -0.55 8.47 7.83 1p50A1 GLN 337 HA -0.14 0.04 0.41 -0.75 4.36 3.91 1p50A1 GLN 337 HB2 0.04 0.07 0.04 -0.04 2.15 2.26 1p50A1 GLN 337 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 1p50A1 GLN 337 HG2 0.06 0.04 0.02 -0.04 2.40 2.48 1p50A1 GLN 337 HG3 0.13 -0.12 0.05 -0.04 2.39 2.41 1p50A1 GLN 337 HE21 0.03 0.07 0.04 -0.04 6.97 7.07 1p50A1 GLN 337 HE22 0.04 0.00 0.02 -0.04 7.69 7.72 1p50A1 ALA 338 H 0.05 0.46 -0.45 -0.55 8.40 7.91 1p50A1 ALA 338 HA 0.02 0.13 0.43 -0.75 4.34 4.16 1p50A1 ALA 338 HB3 0.09 0.07 0.09 -0.04 1.41 1.62 1p50A1 VAL 339 H 0.00 0.60 0.12 -0.55 8.24 8.42 1p50A1 VAL 339 HA -0.05 -0.00 0.41 -0.75 4.13 3.74 1p50A1 VAL 339 HB -0.15 0.02 0.12 -0.04 2.12 2.06 1p50A1 VAL 339 HG13 -0.48 0.04 -0.00 -0.04 0.97 0.48 1p50A1 VAL 339 HG23 -0.28 -0.03 -0.00 -0.04 0.95 0.60 1p50A1 ARG 340 H -0.22 0.38 -0.64 -0.55 8.46 7.43 1p50A1 ARG 340 HA -0.22 -0.05 0.44 -0.75 4.34 3.76 1p50A1 ARG 340 HB2 -0.31 0.08 0.18 -0.04 1.90 1.81 1p50A1 ARG 340 HB3 -0.21 -0.04 -0.03 -0.04 1.80 1.47 1p50A1 ARG 340 HG2 -1.12 0.14 0.01 -0.04 1.67 0.66 1p50A1 ARG 340 HG3 -0.92 -0.10 -0.08 -0.04 1.67 0.53 1p50A1 ARG 340 HD2 -0.28 -0.05 -0.03 -0.04 3.22 2.81 1p50A1 ARG 340 HD3 -0.29 -0.01 -0.06 -0.04 3.22 2.82 1p50A1 GLU 341 H -0.07 0.56 -0.07 -0.55 8.60 8.47 1p50A1 GLU 341 HA -0.01 -0.01 0.49 -0.75 4.29 4.01 1p50A1 GLU 341 HB2 -0.00 0.09 0.21 -0.04 2.09 2.34 1p50A1 GLU 341 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 1p50A1 GLU 341 HG2 -0.01 -0.14 0.07 -0.04 2.34 2.23 1p50A1 GLU 341 HG3 -0.01 0.22 0.13 -0.04 2.34 2.64 1p50A1 MET 342 H -0.04 0.36 -0.25 -0.55 8.47 7.99 1p50A1 MET 342 HA -0.03 0.07 0.37 -0.75 4.52 4.18 1p50A1 MET 342 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 1p50A1 MET 342 HB3 -0.04 0.08 0.12 -0.04 2.03 2.15 1p50A1 MET 342 HG2 -0.02 -0.01 -0.04 -0.04 2.63 2.52 1p50A1 MET 342 HG3 -0.00 0.06 -0.30 -0.04 2.56 2.28 1p50A1 MET 342 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.94 1p50A1 GLN 343 H -0.08 0.54 -0.07 -0.55 8.47 8.30 1p50A1 GLN 343 HA -0.07 -0.01 0.44 -0.75 4.36 3.97 1p50A1 GLN 343 HB2 -0.09 0.02 0.14 -0.04 2.15 2.18 1p50A1 GLN 343 HB3 -0.10 0.08 0.22 -0.04 2.02 2.18 1p50A1 GLN 343 HG2 -0.06 0.02 -0.13 -0.04 2.40 2.20 1p50A1 GLN 343 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.30 1p50A1 GLN 343 HE21 -0.08 -0.10 0.05 -0.04 6.97 6.79 1p50A1 GLN 343 HE22 -0.12 0.14 -0.00 -0.04 7.69 7.67 1p50A1 ASP 344 H -0.07 0.68 0.01 -0.55 8.40 8.47 1p50A1 ASP 344 HA -0.07 -0.04 0.38 -0.75 4.63 4.15 1p50A1 ASP 344 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 1p50A1 ASP 344 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 1p50A1 GLY 345 H -0.09 0.59 -0.17 -0.55 8.43 8.22 1p50A1 GLY 345 HA2 -0.91 -0.02 0.39 -0.51 4.01 2.96 1p50A1 GLY 345 HA3 -0.25 0.17 0.31 -0.51 4.01 3.73 1p50A1 ILE 346 H -0.16 0.60 -0.22 -0.55 8.25 7.92 1p50A1 ILE 346 HA -0.19 -0.01 0.44 -0.75 4.18 3.67 1p50A1 ILE 346 HB -0.09 0.13 0.14 -0.04 1.89 2.04 1p50A1 ILE 346 HG12 -0.08 0.23 0.05 -0.04 1.49 1.65 1p50A1 ILE 346 HG13 -0.04 -0.05 -0.03 -0.04 1.21 1.04 1p50A1 ILE 346 HG23 -0.07 -0.03 -0.09 -0.04 0.93 0.70 1p50A1 ILE 346 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.64 1p50A1 LEU 347 H -0.15 0.56 -0.14 -0.55 8.37 8.08 1p50A1 LEU 347 HA -0.11 0.07 0.57 -0.75 4.35 4.13 1p50A1 LEU 347 HB2 -0.09 0.11 0.19 -0.04 1.64 1.80 1p50A1 LEU 347 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.50 1p50A1 LEU 347 HG -0.07 0.22 0.08 -0.04 1.64 1.83 1p50A1 LEU 347 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1p50A1 LEU 347 HD23 -0.05 -0.02 0.08 -0.04 0.89 0.86 1p50A1 GLU 348 H -0.26 0.58 -0.02 -0.55 8.60 8.35 1p50A1 GLU 348 HA -0.10 0.01 0.49 -0.75 4.29 3.93 1p50A1 GLU 348 HB2 -0.65 0.16 0.16 -0.04 2.09 1.71 1p50A1 GLU 348 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 1p50A1 GLU 348 HG2 -0.05 0.10 0.07 -0.04 2.34 2.42 1p50A1 GLU 348 HG3 0.21 0.01 0.01 -0.04 2.34 2.53 1p50A1 MET 349 H -0.38 0.64 -0.09 -0.55 8.47 8.10 1p50A1 MET 349 HA -0.14 -0.02 0.34 -0.75 4.52 3.94 1p50A1 MET 349 HB2 -0.21 0.09 0.10 -0.04 2.15 2.08 1p50A1 MET 349 HB3 -0.15 -0.08 -0.02 -0.04 2.03 1.74 1p50A1 MET 349 HG2 -0.15 -0.08 -0.03 -0.04 2.63 2.33 1p50A1 MET 349 HG3 -0.52 0.32 0.10 -0.04 2.56 2.42 1p50A1 MET 349 HE3 -0.06 -0.03 -0.08 -0.04 2.10 1.90 1p50A1 ILE 350 H -0.21 0.43 -0.49 -0.55 8.25 7.43 1p50A1 ILE 350 HA -0.44 -0.02 0.40 -0.75 4.18 3.36 1p50A1 ILE 350 HB -0.18 0.25 0.25 -0.04 1.89 2.17 1p50A1 ILE 350 HG12 -0.19 0.46 0.21 -0.04 1.49 1.93 1p50A1 ILE 350 HG13 -0.13 0.06 0.12 -0.04 1.21 1.21 1p50A1 ILE 350 HG23 -0.36 -0.04 -0.08 -0.04 0.93 0.41 1p50A1 ILE 350 HD13 -0.30 -0.07 0.01 -0.04 0.88 0.48 1p50A1 LYS 351 H -0.14 0.51 0.00 -0.55 8.42 8.24 1p50A1 LYS 351 HA -0.08 -0.04 0.40 -0.75 4.32 3.85 1p50A1 LYS 351 HB2 -0.06 0.14 0.25 -0.04 1.87 2.16 1p50A1 LYS 351 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 1p50A1 LYS 351 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.38 1p50A1 LYS 351 HG3 -0.07 0.07 0.13 -0.04 1.46 1.55 1p50A1 LYS 351 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1p50A1 LYS 351 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 1p50A1 LYS 351 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1p50A1 LYS 351 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1p50A1 MET 352 H -0.08 0.81 -0.10 -0.55 8.47 8.55 1p50A1 MET 352 HA -0.02 -0.01 0.37 -0.75 4.52 4.11 1p50A1 MET 352 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 1p50A1 MET 352 HB3 -0.01 -0.06 -0.03 -0.04 2.03 1.89 1p50A1 MET 352 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.55 1p50A1 MET 352 HG3 0.00 0.12 -0.05 -0.04 2.56 2.59 1p50A1 MET 352 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 1p50A1 GLU 353 H -0.13 0.60 -0.20 -0.55 8.60 8.32 1p50A1 GLU 353 HA -0.03 -0.08 0.41 -0.75 4.29 3.83 1p50A1 GLU 353 HB2 -0.15 0.02 0.17 -0.04 2.09 2.09 1p50A1 GLU 353 HB3 -0.31 0.23 0.24 -0.04 1.99 2.11 1p50A1 GLU 353 HG2 -0.01 0.05 0.06 -0.04 2.34 2.39 1p50A1 GLU 353 HG3 0.09 0.06 -0.14 -0.04 2.34 2.30 1p50A1 LYS 354 H -0.09 0.48 -0.13 -0.55 8.42 8.13 1p50A1 LYS 354 HA 0.05 0.02 0.49 -0.75 4.32 4.14 1p50A1 LYS 354 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 1p50A1 LYS 354 HB3 0.03 -0.07 0.08 -0.04 1.79 1.79 1p50A1 LYS 354 HG2 0.13 -0.06 0.02 -0.04 1.46 1.50 1p50A1 LYS 354 HG3 -0.12 0.24 0.05 -0.04 1.46 1.59 1p50A1 LYS 354 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 1p50A1 LYS 354 HD3 0.06 -0.05 0.00 -0.04 1.68 1.65 1p50A1 LYS 354 HE2 0.14 -0.06 -0.03 -0.04 2.99 3.00 1p50A1 LYS 354 HE3 -0.11 0.02 -0.15 -0.04 2.99 2.71 1p50A1 ALA 355 H -0.02 0.36 -0.31 -0.55 8.40 7.88 1p50A1 ALA 355 HA 0.01 0.08 0.65 -0.75 4.34 4.32 1p50A1 ALA 355 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 1p50A1 ALA 356 H 0.01 0.27 -0.46 -0.55 8.40 7.67 1p50A1 ALA 356 HA 0.01 0.01 0.63 -0.75 4.34 4.24 1p50A1 ALA 356 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 1p50A1 ALA 357 H 0.01 0.08 0.07 -0.55 8.40 8.01 1p50A1 ALA 357 HA 0.01 0.15 0.21 -0.75 4.34 3.95 1p50A1 ALA 357 HB3 0.01 0.01 0.08 -0.04 1.41 1.47