============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 13 0.840 4.652 9.848 4.630 -99.200 -91.000 HIS 15 0.900 9.929 4.473 0.795 -99.200 -91.000 HIS 19 0.900 21.244 11.586 5.020 -99.200 -91.000 PHE 25 1.000 22.887 15.690 23.260 -99.200 -91.000 TYR 32 0.840 15.119 4.288 22.245 -99.200 -91.000 PHE 36 1.000 11.651 -1.303 20.166 -99.200 -91.000 TRP 57 1.040 21.300 6.849 14.611 -99.200 -91.000 TRP6 57 1.020 21.186 6.298 12.309 -99.200 -91.000 TYR 69 0.840 26.480 5.981 13.177 -99.200 -91.000 TYR 73 0.840 28.498 10.622 23.081 -99.200 -91.000 PHE 86 1.000 29.861 3.566 17.455 -99.200 -91.000 TRP 89 1.040 27.576 -5.229 14.149 -99.200 -91.000 TRP6 89 1.020 26.275 -5.601 12.217 -99.200 -91.000 PHE 90 1.000 35.269 1.887 12.925 -99.200 -91.000 TYR 100 0.840 32.003 14.835 8.466 -99.200 -91.000 TYR 106 0.840 23.469 17.960 17.316 -99.200 -91.000 TRP 109 1.040 21.101 16.505 10.762 -99.200 -91.000 TRP6 109 1.020 21.486 15.356 12.800 -99.200 -91.000 HIS 110 0.900 20.837 26.309 12.136 -99.200 -91.000 PHE 118 1.000 30.701 26.093 0.465 -99.200 -91.000 TRP 133 1.040 39.235 12.126 3.893 -99.200 -91.000 TRP6 133 1.020 38.046 12.463 1.878 -99.200 -91.000 PHE 151 1.000 39.004 17.779 4.952 -99.200 -91.000 TYR 153 0.840 42.174 21.403 5.191 -99.200 -91.000 PHE 158 1.000 34.356 37.949 1.949 -99.200 -91.000 HIS 178 0.900 7.755 10.722 21.313 -99.200 -91.000 TRP 191 1.040 5.355 20.523 26.067 -99.200 -91.000 TRP6 191 1.020 4.355 19.050 27.613 -99.200 -91.000 PHE 195 1.000 17.835 17.485 23.033 -99.200 -91.000 TYR 206 0.840 8.534 11.887 1.224 -99.200 -91.000 TYR 242 0.840 4.300 6.797 29.516 -99.200 -91.000 HIS 245 0.900 10.519 2.618 28.482 -99.200 -91.000 TYR 250 0.840 11.278 20.391 30.108 -99.200 -91.000 TYR 253 0.840 8.106 9.622 28.838 -99.200 -91.000 TYR 255 0.840 17.968 9.292 33.012 -99.200 -91.000 PHE 259 1.000 13.881 -1.326 28.067 -99.200 -91.000 TYR 263 0.840 20.500 -1.725 23.869 -99.200 -91.000 PHE 273 1.000 21.277 -5.910 19.318 -99.200 -91.000 PHE 276 1.000 16.504 -5.525 24.218 -99.200 -91.000 TRP 280 1.040 12.404 -6.324 25.812 -99.200 -91.000 TRP6 280 1.020 10.638 -5.478 27.125 -99.200 -91.000 PHE 282 1.000 13.534 -7.995 14.974 -99.200 -91.000 HIS 287 0.900 4.970 2.559 21.868 -99.200 -91.000 TYR 290 0.840 8.544 -0.696 24.581 -99.200 -91.000 TYR 310 0.840 15.570 15.779 39.190 -99.200 -91.000 HIS 311 0.900 9.569 9.172 39.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1poiA1 SER 2 HA 0.01 -0.02 0.14 -0.75 4.49 3.86 1poiA1 SER 2 HB2 0.01 -0.05 0.24 -0.04 3.95 4.10 1poiA1 SER 2 HB3 0.01 -0.09 0.07 -0.04 3.93 3.87 1poiA1 LYS 3 H 0.01 0.63 0.28 -0.55 8.42 8.78 1poiA1 LYS 3 HA 0.03 0.25 0.84 -0.75 4.32 4.69 1poiA1 LYS 3 HB2 -0.01 -0.13 -0.08 -0.04 1.87 1.61 1poiA1 LYS 3 HB3 -0.01 0.26 0.01 -0.04 1.79 2.01 1poiA1 LYS 3 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 1poiA1 LYS 3 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.35 1poiA1 LYS 3 HD2 -0.02 -0.13 -0.33 -0.04 1.69 1.16 1poiA1 LYS 3 HD3 -0.02 0.12 0.07 -0.04 1.68 1.81 1poiA1 LYS 3 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.85 1poiA1 LYS 3 HE3 -0.00 -0.17 -0.05 -0.04 2.99 2.72 1poiA1 VAL 4 H 0.01 0.08 -0.22 -0.55 8.24 7.57 1poiA1 VAL 4 HA 0.01 0.28 0.65 -0.75 4.13 4.31 1poiA1 VAL 4 HB 0.01 0.01 0.12 -0.04 2.12 2.23 1poiA1 VAL 4 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1poiA1 VAL 4 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1poiA1 MET 5 H 0.02 0.65 0.40 -0.55 8.47 8.99 1poiA1 MET 5 HA 0.03 0.05 0.70 -0.75 4.52 4.54 1poiA1 MET 5 HB2 0.04 -0.10 0.08 -0.04 2.15 2.14 1poiA1 MET 5 HB3 0.05 0.16 -0.36 -0.04 2.03 1.84 1poiA1 MET 5 HG2 0.06 0.04 -0.02 -0.04 2.63 2.66 1poiA1 MET 5 HG3 0.06 -0.05 -0.21 -0.04 2.56 2.32 1poiA1 MET 5 HE3 0.06 -0.01 -0.11 -0.04 2.10 1.99 1poiA1 THR 6 H 0.02 0.14 0.17 -0.55 8.28 8.06 1poiA1 THR 6 HA 0.02 0.11 0.47 -0.75 4.39 4.23 1poiA1 THR 6 HB 0.02 0.02 0.19 -0.04 4.32 4.51 1poiA1 THR 6 HG23 0.02 0.05 0.13 -0.04 1.22 1.38 1poiA1 LEU 7 H 0.02 0.15 0.18 -0.55 8.37 8.17 1poiA1 LEU 7 HA 0.01 0.14 0.29 -0.75 4.35 4.04 1poiA1 LEU 7 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1poiA1 LEU 7 HB3 0.01 -0.03 0.06 -0.04 1.64 1.63 1poiA1 LEU 7 HG -0.00 0.07 -0.09 -0.04 1.64 1.57 1poiA1 LEU 7 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1poiA1 LEU 7 HD23 -0.07 -0.00 -0.26 -0.04 0.89 0.52 1poiA1 LYS 8 H 0.02 -0.05 -0.36 -0.55 8.42 7.48 1poiA1 LYS 8 HA 0.01 0.21 0.54 -0.75 4.32 4.33 1poiA1 LYS 8 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1poiA1 LYS 8 HB3 0.02 -0.12 0.09 -0.04 1.79 1.73 1poiA1 LYS 8 HG2 0.01 0.02 -0.28 -0.04 1.46 1.16 1poiA1 LYS 8 HG3 0.01 0.09 -0.02 -0.04 1.46 1.50 1poiA1 LYS 8 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.58 1poiA1 LYS 8 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1poiA1 LYS 8 HE2 0.03 -0.05 0.03 -0.04 2.99 2.95 1poiA1 LYS 8 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1poiA1 ASP 9 H 0.01 -0.05 -0.09 -0.55 8.40 7.73 1poiA1 ASP 9 HA -0.01 0.12 0.34 -0.75 4.63 4.33 1poiA1 ASP 9 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 1poiA1 ASP 9 HB3 0.01 0.10 0.02 -0.04 2.70 2.79 1poiA1 ALA 10 H 0.04 0.51 -0.21 -0.55 8.40 8.19 1poiA1 ALA 10 HA 0.16 0.06 0.21 -0.75 4.34 4.01 1poiA1 ALA 10 HB3 0.08 -0.00 -0.10 -0.04 1.41 1.35 1poiA1 ILE 11 H 0.02 0.27 -0.34 -0.55 8.25 7.65 1poiA1 ILE 11 HA 0.00 -0.02 0.30 -0.75 4.18 3.71 1poiA1 ILE 11 HB -0.00 0.15 0.09 -0.04 1.89 2.09 1poiA1 ILE 11 HG12 0.00 -0.07 0.03 -0.04 1.49 1.41 1poiA1 ILE 11 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.12 1poiA1 ILE 11 HG23 -0.02 -0.00 -0.33 -0.04 0.93 0.54 1poiA1 ILE 11 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1poiA1 ALA 12 H -0.03 0.40 -0.32 -0.55 8.40 7.90 1poiA1 ALA 12 HA -0.07 0.08 0.45 -0.75 4.34 4.05 1poiA1 ALA 12 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.39 1poiA1 LYS 13 H -0.13 0.46 -0.06 -0.55 8.42 8.13 1poiA1 LYS 13 HA -0.20 0.05 0.56 -0.75 4.32 3.97 1poiA1 LYS 13 HB2 -0.23 -0.06 0.06 -0.04 1.87 1.60 1poiA1 LYS 13 HB3 -0.48 0.01 0.11 -0.04 1.79 1.39 1poiA1 LYS 13 HG2 -1.26 0.03 -0.21 -0.04 1.46 -0.03 1poiA1 LYS 13 HG3 -0.38 -0.02 0.01 -0.04 1.46 1.03 1poiA1 LYS 13 HD2 -0.18 -0.06 -0.03 -0.04 1.69 1.38 1poiA1 LYS 13 HD3 -0.32 -0.01 -0.06 -0.04 1.68 1.25 1poiA1 LYS 13 HE2 -0.20 0.04 -0.05 -0.04 2.99 2.73 1poiA1 LYS 13 HE3 -0.16 -0.02 -0.03 -0.04 2.99 2.75 1poiA1 TYR 14 H -0.16 0.53 0.00 -0.55 8.29 8.11 1poiA1 TYR 14 HA -0.36 0.19 0.66 -0.75 4.56 4.29 1poiA1 TYR 14 HB2 -0.09 -0.02 -0.09 -0.04 3.06 2.82 1poiA1 TYR 14 HB3 -0.11 -0.05 0.02 -0.04 2.98 2.80 1poiA1 TYR 14 HD2 -0.22 0.07 -0.03 -0.04 7.15 6.93 1poiA1 TYR 14 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.79 1poiA1 VAL 15 H -0.30 0.49 -0.24 -0.55 8.24 7.65 1poiA1 VAL 15 HA -0.14 0.10 0.93 -0.75 4.13 4.26 1poiA1 VAL 15 HB -0.10 0.09 -0.00 -0.04 2.12 2.07 1poiA1 VAL 15 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 1poiA1 VAL 15 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.70 1poiA1 HIS 16 H -0.02 0.20 0.14 -0.55 8.41 8.19 1poiA1 HIS 16 HA 0.01 0.15 0.75 -0.75 4.63 4.78 1poiA1 HIS 16 HB2 0.03 -0.04 -0.05 -0.04 3.26 3.16 1poiA1 HIS 16 HB3 0.01 -0.00 0.07 -0.04 3.20 3.24 1poiA1 HIS 16 HD2 -0.02 -0.05 -0.20 -0.04 6.97 6.65 1poiA1 HIS 16 HE1 -0.12 0.01 0.03 -0.04 7.75 7.63 1poiA1 SER 17 H 0.11 0.11 0.17 -0.55 8.46 8.31 1poiA1 SER 17 HA 0.08 0.20 0.47 -0.75 4.49 4.48 1poiA1 SER 17 HB2 0.07 -0.04 0.05 -0.04 3.95 3.99 1poiA1 SER 17 HB3 0.07 0.15 0.09 -0.04 3.93 4.20 1poiA1 GLY 18 H 0.09 0.56 0.22 -0.55 8.43 8.76 1poiA1 GLY 18 HA2 0.09 0.01 0.51 -0.51 4.01 4.12 1poiA1 GLY 18 HA3 0.09 0.04 0.79 -0.51 4.01 4.42 1poiA1 ASP 19 H 0.14 0.40 -0.60 -0.55 8.40 7.79 1poiA1 ASP 19 HA 0.17 -0.04 0.29 -0.75 4.63 4.30 1poiA1 ASP 19 HB2 0.13 0.16 0.12 -0.04 2.71 3.07 1poiA1 ASP 19 HB3 0.16 -0.08 -0.15 -0.04 2.70 2.59 1poiA1 HIS 20 H 0.26 0.13 0.25 -0.55 8.41 8.49 1poiA1 HIS 20 HA 0.15 0.15 0.79 -0.75 4.63 4.97 1poiA1 HIS 20 HB2 0.10 0.06 0.21 -0.04 3.26 3.59 1poiA1 HIS 20 HB3 0.12 -0.12 0.44 -0.04 3.20 3.60 1poiA1 HIS 20 HD2 0.06 0.20 0.04 -0.04 6.97 7.22 1poiA1 HIS 20 HE1 0.17 -0.08 -0.15 -0.04 7.75 7.65 1poiA1 ILE 21 H 0.15 0.66 0.36 -0.55 8.25 8.87 1poiA1 ILE 21 HA 0.24 0.23 1.07 -0.75 4.18 4.96 1poiA1 ILE 21 HB 0.14 -0.06 0.02 -0.04 1.89 1.95 1poiA1 ILE 21 HG12 0.28 0.18 0.05 -0.04 1.49 1.96 1poiA1 ILE 21 HG13 0.53 -0.08 -0.22 -0.04 1.21 1.40 1poiA1 ILE 21 HG23 0.10 0.01 -0.11 -0.04 0.93 0.88 1poiA1 ILE 21 HD13 -0.17 -0.03 -0.16 -0.04 0.88 0.48 1poiA1 ALA 22 H 0.19 0.48 0.31 -0.55 8.40 8.84 1poiA1 ALA 22 HA 0.50 0.10 0.73 -0.75 4.34 4.91 1poiA1 ALA 22 HB3 0.18 0.01 0.06 -0.04 1.41 1.62 1poiA1 LEU 23 H 0.45 0.24 0.18 -0.55 8.37 8.69 1poiA1 LEU 23 HA 0.01 0.23 1.11 -0.75 4.35 4.95 1poiA1 LEU 23 HB2 0.32 -0.02 0.17 -0.04 1.64 2.07 1poiA1 LEU 23 HB3 -0.05 0.02 0.12 -0.04 1.64 1.69 1poiA1 LEU 23 HG -0.01 -0.04 -0.21 -0.04 1.64 1.34 1poiA1 LEU 23 HD13 -1.03 -0.02 -0.11 -0.04 0.93 -0.27 1poiA1 LEU 23 HD23 -0.18 0.02 -0.02 -0.04 0.89 0.67 1poiA1 GLY 24 H -0.03 0.67 0.44 -0.55 8.43 8.96 1poiA1 GLY 24 HA2 -0.07 0.02 0.55 -0.51 4.01 4.00 1poiA1 GLY 24 HA3 -0.02 -0.05 0.52 -0.51 4.01 3.95 1poiA1 GLY 25 H 0.13 -0.01 0.22 -0.55 8.43 8.22 1poiA1 GLY 25 HA2 0.09 0.00 0.41 -0.51 4.01 4.00 1poiA1 GLY 25 HA3 0.01 0.17 0.23 -0.51 4.01 3.91 1poiA1 PHE 26 H -0.36 0.74 0.21 -0.55 8.34 8.38 1poiA1 PHE 26 HA -0.20 0.19 0.94 -0.75 4.62 4.80 1poiA1 PHE 26 HB2 -2.13 -0.04 -0.03 -0.04 3.15 0.91 1poiA1 PHE 26 HB3 -0.99 -0.04 0.16 -0.04 3.06 2.14 1poiA1 PHE 26 HD2 -0.10 -0.05 -0.12 -0.04 7.28 6.97 1poiA1 PHE 26 HE2 -0.16 -0.00 0.00 -0.04 7.38 7.18 1poiA1 PHE 26 HZ -0.13 0.00 0.01 -0.04 7.32 7.16 1poiA1 THR 27 H -0.21 0.70 0.17 -0.55 8.28 8.40 1poiA1 THR 27 HA 0.04 -0.01 0.18 -0.75 4.39 3.84 1poiA1 THR 27 HB 0.15 -0.02 0.14 -0.04 4.32 4.55 1poiA1 THR 27 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 1poiA1 THR 28 H 0.16 0.16 0.22 -0.55 8.28 8.27 1poiA1 THR 28 HA 0.13 0.16 0.94 -0.75 4.39 4.87 1poiA1 THR 28 HB 0.20 -0.01 0.27 -0.04 4.32 4.74 1poiA1 THR 28 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.20 1poiA1 ASP 29 H 0.08 0.88 -0.08 -0.55 8.40 8.73 1poiA1 ASP 29 HA 0.10 0.01 1.01 -0.75 4.63 5.00 1poiA1 ASP 29 HB2 0.11 -0.05 0.00 -0.04 2.71 2.74 1poiA1 ASP 29 HB3 -0.02 0.05 0.19 -0.04 2.70 2.88 1poiA1 ARG 30 H 0.09 0.59 0.04 -0.55 8.46 8.63 1poiA1 ARG 30 HA 0.10 0.16 0.34 -0.75 4.34 4.19 1poiA1 ARG 30 HB2 0.22 -0.12 -0.12 -0.04 1.90 1.85 1poiA1 ARG 30 HB3 0.22 -0.02 0.21 -0.04 1.80 2.17 1poiA1 ARG 30 HG2 0.15 0.04 0.04 -0.04 1.67 1.86 1poiA1 ARG 30 HG3 0.09 -0.07 0.10 -0.04 1.67 1.75 1poiA1 ARG 30 HD2 -0.03 0.02 0.14 -0.04 3.22 3.30 1poiA1 ARG 30 HD3 0.07 -0.03 0.07 -0.04 3.22 3.29 1poiA1 LYS 31 H 0.09 0.09 -0.17 -0.55 8.42 7.87 1poiA1 LYS 31 HA -0.04 0.32 0.53 -0.75 4.32 4.38 1poiA1 LYS 31 HB2 0.09 -0.04 -0.06 -0.04 1.87 1.82 1poiA1 LYS 31 HB3 -0.40 -0.06 -0.17 -0.04 1.79 1.12 1poiA1 LYS 31 HG2 -0.18 -0.27 -0.05 -0.04 1.46 0.92 1poiA1 LYS 31 HG3 -0.15 0.18 -0.02 -0.04 1.46 1.43 1poiA1 LYS 31 HD2 -0.02 0.01 -0.39 -0.04 1.69 1.26 1poiA1 LYS 31 HD3 0.03 0.32 -0.27 -0.04 1.68 1.72 1poiA1 LYS 31 HE2 -0.02 -0.09 -0.14 -0.04 2.99 2.70 1poiA1 LYS 31 HE3 0.03 -0.38 0.04 -0.04 2.99 2.64 1poiA1 PRO 32 HA -0.11 0.14 0.44 -0.51 4.44 4.41 1poiA1 PRO 32 HB2 -0.09 -0.05 0.01 -0.04 2.28 2.11 1poiA1 PRO 32 HB3 -0.02 -0.01 -0.20 -0.04 2.02 1.75 1poiA1 PRO 32 HG2 -0.19 -0.03 0.08 -0.04 2.03 1.85 1poiA1 PRO 32 HG3 -0.08 0.18 0.07 -0.04 2.03 2.16 1poiA1 PRO 32 HD2 -0.14 0.16 0.11 -0.04 3.68 3.78 1poiA1 PRO 32 HD3 -0.04 0.12 0.05 -0.04 3.65 3.74 1poiA1 TYR 33 H -0.09 0.57 0.17 -0.55 8.29 8.38 1poiA1 TYR 33 HA -0.21 -0.03 0.30 -0.75 4.56 3.87 1poiA1 TYR 33 HB2 -0.28 0.16 -0.09 -0.04 3.06 2.81 1poiA1 TYR 33 HB3 -0.53 0.03 -0.12 -0.04 2.98 2.31 1poiA1 TYR 33 HD2 -0.17 0.15 -0.13 -0.04 7.15 6.96 1poiA1 TYR 33 HE2 -0.10 -0.02 -0.17 -0.04 6.85 6.53 1poiA1 ALA 34 H -0.26 0.57 0.11 -0.55 8.40 8.27 1poiA1 ALA 34 HA -0.37 0.08 0.30 -0.75 4.34 3.60 1poiA1 ALA 34 HB3 -0.56 -0.01 0.08 -0.04 1.41 0.87 1poiA1 ALA 35 H -0.15 0.10 -0.42 -0.55 8.40 7.38 1poiA1 ALA 35 HA -0.05 0.04 0.27 -0.75 4.34 3.84 1poiA1 ALA 35 HB3 -0.08 0.05 -0.04 -0.04 1.41 1.31 1poiA1 VAL 36 H -0.13 0.49 -0.03 -0.55 8.24 8.02 1poiA1 VAL 36 HA -0.10 0.01 0.35 -0.75 4.13 3.63 1poiA1 VAL 36 HB -0.15 0.07 0.08 -0.04 2.12 2.07 1poiA1 VAL 36 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.77 1poiA1 VAL 36 HG23 -0.31 0.00 -0.02 -0.04 0.95 0.58 1poiA1 PHE 37 H 0.14 0.42 -0.71 -0.55 8.34 7.63 1poiA1 PHE 37 HA -0.08 0.01 0.40 -0.75 4.62 4.19 1poiA1 PHE 37 HB2 -0.09 0.30 0.16 -0.04 3.15 3.47 1poiA1 PHE 37 HB3 -0.07 -0.00 -0.07 -0.04 3.06 2.87 1poiA1 PHE 37 HD2 -0.05 -0.03 -0.17 -0.04 7.28 6.99 1poiA1 PHE 37 HE2 0.19 0.01 -0.13 -0.04 7.38 7.40 1poiA1 PHE 37 HZ 0.25 -0.07 -0.14 -0.04 7.32 7.32 1poiA1 GLU 38 H 0.07 0.32 0.00 -0.55 8.60 8.45 1poiA1 GLU 38 HA 0.03 0.06 0.33 -0.75 4.29 3.96 1poiA1 GLU 38 HB2 0.03 -0.08 0.04 -0.04 2.09 2.04 1poiA1 GLU 38 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1poiA1 GLU 38 HG2 0.01 0.13 -0.04 -0.04 2.34 2.40 1poiA1 GLU 38 HG3 0.02 0.04 -0.09 -0.04 2.34 2.27 1poiA1 ILE 39 H -0.00 0.46 -0.20 -0.55 8.25 7.95 1poiA1 ILE 39 HA -0.01 0.06 0.30 -0.75 4.18 3.77 1poiA1 ILE 39 HB -0.05 0.04 0.06 -0.04 1.89 1.89 1poiA1 ILE 39 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 1poiA1 ILE 39 HG13 -0.04 0.01 -0.09 -0.04 1.21 1.05 1poiA1 ILE 39 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 1poiA1 ILE 39 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 1poiA1 LEU 40 H -0.01 0.37 -0.25 -0.55 8.37 7.93 1poiA1 LEU 40 HA 0.08 0.08 0.26 -0.75 4.35 4.02 1poiA1 LEU 40 HB2 -0.15 0.14 0.15 -0.04 1.64 1.75 1poiA1 LEU 40 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.46 1poiA1 LEU 40 HG -0.02 0.06 0.00 -0.04 1.64 1.64 1poiA1 LEU 40 HD13 -0.07 -0.05 -0.11 -0.04 0.93 0.67 1poiA1 LEU 40 HD23 0.10 0.00 -0.08 -0.04 0.89 0.87 1poiA1 ARG 41 H -0.03 0.63 -0.07 -0.55 8.46 8.44 1poiA1 ARG 41 HA 0.27 -0.03 0.29 -0.75 4.34 4.12 1poiA1 ARG 41 HB2 -0.05 0.08 0.02 -0.04 1.90 1.91 1poiA1 ARG 41 HB3 0.03 -0.01 0.00 -0.04 1.80 1.79 1poiA1 ARG 41 HG2 0.07 -0.04 -0.01 -0.04 1.67 1.65 1poiA1 ARG 41 HG3 0.08 0.01 -0.03 -0.04 1.67 1.69 1poiA1 ARG 41 HD2 0.04 -0.15 -0.10 -0.04 3.22 2.98 1poiA1 ARG 41 HD3 0.04 0.05 -0.04 -0.04 3.22 3.23 1poiA1 GLN 42 H 0.06 0.44 -0.70 -0.55 8.47 7.72 1poiA1 GLN 42 HA 0.05 0.14 0.86 -0.75 4.36 4.66 1poiA1 GLN 42 HB2 0.02 0.13 0.09 -0.04 2.15 2.35 1poiA1 GLN 42 HB3 0.02 -0.07 0.10 -0.04 2.02 2.04 1poiA1 GLN 42 HG2 0.03 -0.03 -0.07 -0.04 2.40 2.29 1poiA1 GLN 42 HG3 0.03 0.03 -0.11 -0.04 2.39 2.30 1poiA1 GLN 42 HE21 -0.00 0.12 0.02 -0.04 6.97 7.07 1poiA1 GLN 42 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.55 1poiA1 GLY 43 H 0.10 0.62 -0.12 -0.55 8.43 8.48 1poiA1 GLY 43 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 1poiA1 GLY 43 HA3 0.04 0.00 0.49 -0.51 4.01 4.03 1poiA1 ILE 44 H 0.04 0.26 -0.26 -0.55 8.25 7.75 1poiA1 ILE 44 HA 0.04 -0.01 0.38 -0.75 4.18 3.84 1poiA1 ILE 44 HB 0.02 0.05 0.01 -0.04 1.89 1.93 1poiA1 ILE 44 HG12 0.01 -0.05 -0.15 -0.04 1.49 1.27 1poiA1 ILE 44 HG13 0.02 0.07 -0.17 -0.04 1.21 1.09 1poiA1 ILE 44 HG23 0.02 -0.04 -0.33 -0.04 0.93 0.54 1poiA1 ILE 44 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1poiA1 THR 45 H 0.06 0.11 0.19 -0.55 8.28 8.09 1poiA1 THR 45 HA 0.06 0.15 0.61 -0.75 4.39 4.46 1poiA1 THR 45 HB 0.07 0.17 -0.23 -0.04 4.32 4.28 1poiA1 THR 45 HG23 0.06 0.03 -0.05 -0.04 1.22 1.21 1poiA1 ASP 46 H 0.09 0.19 0.03 -0.55 8.40 8.16 1poiA1 ASP 46 HA 0.10 0.00 0.27 -0.75 4.63 4.25 1poiA1 ASP 46 HB2 0.08 0.01 -0.22 -0.04 2.71 2.54 1poiA1 ASP 46 HB3 0.08 0.02 0.24 -0.04 2.70 3.01 1poiA1 LEU 47 H 0.12 0.43 0.06 -0.55 8.37 8.43 1poiA1 LEU 47 HA 0.13 0.37 0.70 -0.75 4.35 4.79 1poiA1 LEU 47 HB2 0.13 0.12 0.08 -0.04 1.64 1.92 1poiA1 LEU 47 HB3 0.20 -0.01 -0.04 -0.04 1.64 1.75 1poiA1 LEU 47 HG 0.08 -0.02 -0.09 -0.04 1.64 1.57 1poiA1 LEU 47 HD13 0.07 -0.00 -0.32 -0.04 0.93 0.64 1poiA1 LEU 47 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 1poiA1 THR 48 H 0.13 0.68 0.47 -0.55 8.28 9.01 1poiA1 THR 48 HA 0.11 0.37 0.96 -0.75 4.39 5.07 1poiA1 THR 48 HB 0.08 0.06 0.11 -0.04 4.32 4.53 1poiA1 THR 48 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.14 1poiA1 GLY 49 H -0.14 0.30 0.28 -0.55 8.43 8.33 1poiA1 GLY 49 HA2 -0.60 0.10 0.37 -0.51 4.01 3.37 1poiA1 GLY 49 HA3 0.03 0.16 0.60 -0.51 4.01 4.29 1poiA1 LEU 50 H -0.08 0.30 0.24 -0.55 8.37 8.28 1poiA1 LEU 50 HA -0.53 0.13 0.99 -0.75 4.35 4.18 1poiA1 LEU 50 HB2 -1.07 0.00 0.05 -0.04 1.64 0.58 1poiA1 LEU 50 HB3 -0.81 -0.08 0.10 -0.04 1.64 0.81 1poiA1 LEU 50 HG -0.37 0.06 0.03 -0.04 1.64 1.32 1poiA1 LEU 50 HD13 -1.00 0.00 -0.00 -0.04 0.93 -0.11 1poiA1 LEU 50 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1poiA1 GLY 51 H -0.80 0.74 0.35 -0.55 8.43 8.18 1poiA1 GLY 51 HA2 -0.98 0.07 0.52 -0.51 4.01 3.11 1poiA1 GLY 51 HA3 -0.62 -0.04 0.40 -0.51 4.01 3.24 1poiA1 GLY 52 H -0.41 0.02 0.10 -0.55 8.43 7.59 1poiA1 GLY 52 HA2 -0.29 -0.02 0.29 -0.51 4.01 3.48 1poiA1 GLY 52 HA3 0.14 0.22 0.63 -0.51 4.01 4.50 1poiA1 ALA 53 H 0.14 0.20 0.14 -0.55 8.40 8.33 1poiA1 ALA 53 HA -0.04 0.10 0.69 -0.75 4.34 4.33 1poiA1 ALA 53 HB3 -1.10 -0.00 0.22 -0.04 1.41 0.48 1poiA1 ALA 54 H 0.01 0.61 0.15 -0.55 8.40 8.62 1poiA1 ALA 54 HA 0.13 0.16 0.65 -0.75 4.34 4.52 1poiA1 ALA 54 HB3 0.07 0.01 0.06 -0.04 1.41 1.52 1poiA1 GLY 55 H 0.12 0.10 0.09 -0.55 8.43 8.19 1poiA1 GLY 55 HA2 0.02 0.24 0.70 -0.51 4.01 4.47 1poiA1 GLY 55 HA3 0.06 0.13 0.30 -0.51 4.01 3.99 1poiA1 GLY 56 H 0.09 0.28 0.07 -0.55 8.43 8.33 1poiA1 GLY 56 HA2 0.01 0.03 0.25 -0.51 4.01 3.78 1poiA1 GLY 56 HA3 -0.09 0.14 0.27 -0.51 4.01 3.82 1poiA1 ASP 57 H -0.05 0.05 -0.38 -0.55 8.40 7.47 1poiA1 ASP 57 HA -0.21 0.15 0.35 -0.75 4.63 4.17 1poiA1 ASP 57 HB2 -0.45 0.13 -0.05 -0.04 2.71 2.29 1poiA1 ASP 57 HB3 -0.72 0.04 -0.06 -0.04 2.70 1.92 1poiA1 TRP 58 H 0.14 0.09 -0.13 -0.55 7.97 7.52 1poiA1 TRP 58 HA -0.07 0.14 0.22 -0.75 4.62 4.16 1poiA1 TRP 58 HB2 -0.06 -0.04 0.00 -0.04 3.23 3.08 1poiA1 TRP 58 HB3 -0.24 0.03 -0.07 -0.04 3.23 2.91 1poiA1 TRP 58 HD1 0.03 -0.11 0.04 -0.04 7.22 7.14 1poiA1 TRP 58 HE1 0.10 0.10 0.07 -0.04 10.20 10.43 1poiA1 TRP 58 HE3 -0.11 -0.07 -0.12 -0.04 7.59 7.25 1poiA1 TRP 58 HZ2 0.11 0.02 -0.17 -0.04 7.44 7.35 1poiA1 TRP 58 HZ3 0.07 0.08 -0.26 -0.04 7.13 6.98 1poiA1 TRP 58 HH2 0.05 0.14 -0.29 -0.04 7.19 7.05 1poiA1 ASP 59 H 0.08 0.18 -0.66 -0.55 8.40 7.46 1poiA1 ASP 59 HA 0.01 -0.00 0.32 -0.75 4.63 4.21 1poiA1 ASP 59 HB2 0.10 0.04 -0.03 -0.04 2.71 2.78 1poiA1 ASP 59 HB3 0.22 0.18 0.02 -0.04 2.70 3.08 1poiA1 MET 60 H 0.10 0.62 -0.10 -0.55 8.47 8.55 1poiA1 MET 60 HA 0.47 -0.01 0.34 -0.75 4.52 4.56 1poiA1 MET 60 HB2 0.11 0.12 0.13 -0.04 2.15 2.47 1poiA1 MET 60 HB3 0.21 0.03 -0.01 -0.04 2.03 2.22 1poiA1 MET 60 HG2 0.55 -0.07 -0.03 -0.04 2.63 3.04 1poiA1 MET 60 HG3 0.18 0.18 0.07 -0.04 2.56 2.95 1poiA1 MET 60 HE3 0.31 0.01 -0.09 -0.04 2.10 2.29 1poiA1 LEU 61 H -0.07 0.33 -0.27 -0.55 8.37 7.82 1poiA1 LEU 61 HA -0.04 0.11 0.20 -0.75 4.35 3.87 1poiA1 LEU 61 HB2 -0.14 -0.01 -0.02 -0.04 1.64 1.43 1poiA1 LEU 61 HB3 -0.11 0.04 -0.19 -0.04 1.64 1.34 1poiA1 LEU 61 HG -0.31 0.06 -0.05 -0.04 1.64 1.30 1poiA1 LEU 61 HD13 -0.93 -0.02 -0.16 -0.04 0.93 -0.22 1poiA1 LEU 61 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.63 1poiA1 ILE 62 H -0.10 0.51 -0.23 -0.55 8.25 7.88 1poiA1 ILE 62 HA -0.28 0.02 0.28 -0.75 4.18 3.45 1poiA1 ILE 62 HB -0.26 -0.06 0.07 -0.04 1.89 1.61 1poiA1 ILE 62 HG12 -0.16 0.02 -0.09 -0.04 1.49 1.22 1poiA1 ILE 62 HG13 -0.05 0.21 0.03 -0.04 1.21 1.36 1poiA1 ILE 62 HG23 -0.45 0.00 -0.26 -0.04 0.93 0.18 1poiA1 ILE 62 HD13 -0.33 -0.06 -0.16 -0.04 0.88 0.29 1poiA1 GLY 63 H -0.45 0.57 -0.08 -0.55 8.43 7.93 1poiA1 GLY 63 HA2 -1.33 -0.00 0.35 -0.51 4.01 2.52 1poiA1 GLY 63 HA3 -0.79 -0.04 0.25 -0.51 4.01 2.92 1poiA1 ASN 64 H -0.08 0.48 -0.43 -0.55 8.53 7.95 1poiA1 ASN 64 HA 0.23 0.05 0.66 -0.75 4.76 4.95 1poiA1 ASN 64 HB2 0.12 0.11 0.09 -0.04 2.88 3.16 1poiA1 ASN 64 HB3 0.18 0.01 0.15 -0.04 2.79 3.09 1poiA1 ASN 64 HD21 0.28 -0.14 -0.06 -0.04 7.03 7.07 1poiA1 ASN 64 HD22 0.39 0.54 0.07 -0.04 7.74 8.69 1poiA1 GLY 65 H -0.69 0.39 -0.62 -0.55 8.43 6.97 1poiA1 GLY 65 HA2 -0.08 0.05 0.36 -0.51 4.01 3.83 1poiA1 GLY 65 HA3 0.38 -0.03 0.32 -0.51 4.01 4.17 1poiA1 ARG 66 H -0.05 0.59 -0.22 -0.55 8.46 8.22 1poiA1 ARG 66 HA 0.08 0.13 0.79 -0.75 4.34 4.58 1poiA1 ARG 66 HB2 0.00 -0.13 -0.04 -0.04 1.90 1.69 1poiA1 ARG 66 HB3 0.04 -0.02 0.14 -0.04 1.80 1.92 1poiA1 ARG 66 HG2 0.05 0.09 -0.15 -0.04 1.67 1.62 1poiA1 ARG 66 HG3 0.04 -0.12 -0.04 -0.04 1.67 1.50 1poiA1 ARG 66 HD2 0.07 0.54 0.05 -0.04 3.22 3.84 1poiA1 ARG 66 HD3 0.08 -0.03 -0.13 -0.04 3.22 3.09 1poiA1 VAL 67 H 0.07 0.24 -0.33 -0.55 8.24 7.67 1poiA1 VAL 67 HA 0.16 0.24 1.08 -0.75 4.13 4.87 1poiA1 VAL 67 HB 0.09 -0.05 -0.09 -0.04 2.12 2.03 1poiA1 VAL 67 HG13 0.23 0.02 -0.37 -0.04 0.97 0.81 1poiA1 VAL 67 HG23 0.28 -0.02 -0.43 -0.04 0.95 0.73 1poiA1 LYS 68 H 0.14 0.59 0.19 -0.55 8.42 8.78 1poiA1 LYS 68 HA 0.12 0.07 0.49 -0.75 4.32 4.25 1poiA1 LYS 68 HB2 0.11 -0.11 0.00 -0.04 1.87 1.82 1poiA1 LYS 68 HB3 0.11 0.07 -0.04 -0.04 1.79 1.89 1poiA1 LYS 68 HG2 0.09 -0.01 -0.11 -0.04 1.46 1.38 1poiA1 LYS 68 HG3 0.09 -0.03 0.04 -0.04 1.46 1.51 1poiA1 LYS 68 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 1poiA1 LYS 68 HD3 0.08 0.01 0.02 -0.04 1.68 1.74 1poiA1 LYS 68 HE2 0.09 0.05 -0.09 -0.04 2.99 3.00 1poiA1 LYS 68 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.96 1poiA1 ALA 69 H 0.13 0.36 0.18 -0.55 8.40 8.53 1poiA1 ALA 69 HA 0.12 0.29 0.73 -0.75 4.34 4.74 1poiA1 ALA 69 HB3 0.07 -0.00 -0.11 -0.04 1.41 1.33 1poiA1 TYR 70 H 0.15 0.61 0.31 -0.55 8.29 8.81 1poiA1 TYR 70 HA -0.18 0.17 0.93 -0.75 4.56 4.72 1poiA1 TYR 70 HB2 0.02 0.04 -0.20 -0.04 3.06 2.88 1poiA1 TYR 70 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1poiA1 TYR 70 HD2 -0.34 0.06 -0.14 -0.04 7.15 6.69 1poiA1 TYR 70 HE2 -0.74 -0.03 -0.15 -0.04 6.85 5.88 1poiA1 ILE 71 H -0.50 0.78 0.39 -0.55 8.25 8.36 1poiA1 ILE 71 HA -0.27 0.06 0.85 -0.75 4.18 4.07 1poiA1 ILE 71 HB -0.37 -0.14 0.26 -0.04 1.89 1.60 1poiA1 ILE 71 HG12 -0.19 0.14 -0.06 -0.04 1.49 1.34 1poiA1 ILE 71 HG13 -0.08 0.04 -0.08 -0.04 1.21 1.05 1poiA1 ILE 71 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1poiA1 ILE 71 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.60 1poiA1 ASN 72 H -0.33 0.97 0.40 -0.55 8.53 9.02 1poiA1 ASN 72 HA -0.58 0.03 1.18 -0.75 4.76 4.64 1poiA1 ASN 72 HB2 -0.44 0.01 -0.22 -0.04 2.88 2.19 1poiA1 ASN 72 HB3 -0.17 0.15 0.02 -0.04 2.79 2.75 1poiA1 ASN 72 HD21 -0.24 -0.08 -0.29 -0.04 7.03 6.38 1poiA1 ASN 72 HD22 -0.23 0.05 -0.11 -0.04 7.74 7.41 1poiA1 CYS 73 H -0.23 -0.02 0.28 -0.55 8.50 7.99 1poiA1 CYS 73 HA -0.06 0.43 1.00 -0.75 4.58 5.20 1poiA1 CYS 73 HB2 -0.01 -0.18 -0.02 -0.04 2.97 2.72 1poiA1 CYS 73 HB3 -0.10 0.06 -0.27 -0.04 2.97 2.62 1poiA1 TYR 74 H -0.08 0.12 0.26 -0.55 8.29 8.04 1poiA1 TYR 74 HA -0.10 0.10 0.64 -0.75 4.56 4.45 1poiA1 TYR 74 HB2 -0.05 0.15 -0.12 -0.04 3.06 3.00 1poiA1 TYR 74 HB3 -0.09 -0.06 0.01 -0.04 2.98 2.80 1poiA1 TYR 74 HD2 -0.08 -0.03 -0.01 -0.04 7.15 6.99 1poiA1 TYR 74 HE2 -0.02 0.04 0.00 -0.04 6.85 6.84 1poiA1 THR 75 H -0.69 0.24 0.11 -0.55 8.28 7.38 1poiA1 THR 75 HA -0.38 0.30 0.91 -0.75 4.39 4.48 1poiA1 THR 75 HB -1.58 -0.02 0.09 -0.04 4.32 2.77 1poiA1 THR 75 HG23 -0.35 -0.02 -0.20 -0.04 1.22 0.61 1poiA1 ALA 76 H -0.28 0.74 0.25 -0.55 8.40 8.56 1poiA1 ALA 76 HA -0.14 -0.14 0.52 -0.75 4.34 3.83 1poiA1 ALA 76 HB3 -0.21 0.11 -0.18 -0.04 1.41 1.09 1poiA1 ASN 77 H 0.02 0.21 -0.02 -0.55 8.53 8.19 1poiA1 ASN 77 HA 0.06 0.05 0.59 -0.75 4.76 4.70 1poiA1 ASN 77 HB2 0.07 0.01 0.13 -0.04 2.88 3.05 1poiA1 ASN 77 HB3 0.04 -0.03 0.23 -0.04 2.79 2.99 1poiA1 ASN 77 HD21 -0.14 0.01 0.03 -0.04 7.03 6.88 1poiA1 ASN 77 HD22 0.07 0.07 -0.00 -0.04 7.74 7.84 1poiA1 SER 78 H 0.13 0.52 -0.36 -0.55 8.46 8.21 1poiA1 SER 78 HA 0.13 0.04 0.17 -0.75 4.49 4.07 1poiA1 SER 78 HB2 0.15 -0.07 0.05 -0.04 3.95 4.04 1poiA1 SER 78 HB3 0.16 0.05 -0.02 -0.04 3.93 4.07 1poiA1 GLY 79 H 0.06 0.15 -0.10 -0.55 8.43 7.99 1poiA1 GLY 79 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1poiA1 GLY 79 HA3 -0.03 0.16 0.75 -0.51 4.01 4.37 1poiA1 VAL 80 H -0.03 0.39 -0.36 -0.55 8.24 7.69 1poiA1 VAL 80 HA -0.02 0.13 0.63 -0.75 4.13 4.12 1poiA1 VAL 80 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 1poiA1 VAL 80 HG13 0.01 0.02 -0.26 -0.04 0.97 0.70 1poiA1 VAL 80 HG23 -0.11 -0.01 -0.08 -0.04 0.95 0.71 1poiA1 THR 81 H 0.03 0.46 0.05 -0.55 8.28 8.27 1poiA1 THR 81 HA 0.03 0.30 0.97 -0.75 4.39 4.93 1poiA1 THR 81 HB 0.06 -0.34 0.01 -0.04 4.32 4.00 1poiA1 THR 81 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 1poiA1 ASN 82 H 0.03 0.27 -0.02 -0.55 8.53 8.26 1poiA1 ASN 82 HA 0.04 -0.01 0.19 -0.75 4.76 4.23 1poiA1 ASN 82 HB2 0.03 0.02 0.06 -0.04 2.88 2.95 1poiA1 ASN 82 HB3 0.03 0.04 -0.16 -0.04 2.79 2.67 1poiA1 ASN 82 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 1poiA1 ASN 82 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1poiA1 VAL 83 H 0.02 0.21 -0.22 -0.55 8.24 7.71 1poiA1 VAL 83 HA -0.07 0.22 0.68 -0.75 4.13 4.20 1poiA1 VAL 83 HB 0.07 -0.01 0.08 -0.04 2.12 2.22 1poiA1 VAL 83 HG13 0.18 0.03 -0.03 -0.04 0.97 1.11 1poiA1 VAL 83 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.75 1poiA1 SER 84 H -0.08 0.47 0.13 -0.55 8.46 8.43 1poiA1 SER 84 HA 0.07 -0.03 0.33 -0.75 4.49 4.10 1poiA1 SER 84 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 1poiA1 SER 84 HB3 0.10 -0.10 -0.09 -0.04 3.93 3.80 1poiA1 ARG 85 H 0.06 0.11 0.15 -0.55 8.46 8.22 1poiA1 ARG 85 HA 0.07 0.16 0.54 -0.75 4.34 4.36 1poiA1 ARG 85 HB2 -0.03 0.09 0.08 -0.04 1.90 2.00 1poiA1 ARG 85 HB3 0.00 0.09 0.07 -0.04 1.80 1.92 1poiA1 ARG 85 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 1poiA1 ARG 85 HG3 0.03 -0.17 0.06 -0.04 1.67 1.55 1poiA1 ARG 85 HD2 -0.05 -0.03 -0.17 -0.04 3.22 2.93 1poiA1 ARG 85 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.02 1poiA1 ARG 86 H -0.05 0.07 0.02 -0.55 8.46 7.94 1poiA1 ARG 86 HA -0.07 0.13 0.36 -0.75 4.34 4.00 1poiA1 ARG 86 HB2 -0.25 -0.11 0.09 -0.04 1.90 1.60 1poiA1 ARG 86 HB3 -0.52 0.05 -0.01 -0.04 1.80 1.28 1poiA1 ARG 86 HG2 -1.36 0.01 -0.03 -0.04 1.67 0.24 1poiA1 ARG 86 HG3 -1.04 0.05 0.05 -0.04 1.67 0.69 1poiA1 ARG 86 HD2 -0.27 0.02 -0.07 -0.04 3.22 2.86 1poiA1 ARG 86 HD3 -0.71 -0.01 -0.10 -0.04 3.22 2.36 1poiA1 PHE 87 H 0.12 -0.05 -0.43 -0.55 8.34 7.42 1poiA1 PHE 87 HA -0.09 0.09 0.23 -0.75 4.62 4.10 1poiA1 PHE 87 HB2 -0.10 -0.02 -0.10 -0.04 3.15 2.89 1poiA1 PHE 87 HB3 -0.04 -0.03 -0.12 -0.04 3.06 2.82 1poiA1 PHE 87 HD2 -0.11 0.08 -0.10 -0.04 7.28 7.11 1poiA1 PHE 87 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 1poiA1 PHE 87 HZ -0.10 0.01 -0.14 -0.04 7.32 7.05 1poiA1 ARG 88 H 0.17 0.57 -0.11 -0.55 8.46 8.53 1poiA1 ARG 88 HA -0.35 0.01 0.25 -0.75 4.34 3.50 1poiA1 ARG 88 HB2 0.02 -0.02 0.07 -0.04 1.90 1.93 1poiA1 ARG 88 HB3 0.11 -0.04 0.03 -0.04 1.80 1.87 1poiA1 ARG 88 HG2 0.10 0.10 -0.08 -0.04 1.67 1.75 1poiA1 ARG 88 HG3 0.06 0.11 0.02 -0.04 1.67 1.83 1poiA1 ARG 88 HD2 0.04 -0.00 -0.06 -0.04 3.22 3.16 1poiA1 ARG 88 HD3 0.04 -0.01 -0.18 -0.04 3.22 3.03 1poiA1 LYS 89 H 0.07 0.36 -0.60 -0.55 8.42 7.70 1poiA1 LYS 89 HA 0.04 0.07 0.54 -0.75 4.32 4.23 1poiA1 LYS 89 HB2 0.08 0.14 0.08 -0.04 1.87 2.14 1poiA1 LYS 89 HB3 0.26 0.01 0.13 -0.04 1.79 2.15 1poiA1 LYS 89 HG2 0.06 -0.05 -0.03 -0.04 1.46 1.40 1poiA1 LYS 89 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 1poiA1 LYS 89 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1poiA1 LYS 89 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1poiA1 LYS 89 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.88 1poiA1 LYS 89 HE3 -0.02 -0.06 0.10 -0.04 2.99 2.96 1poiA1 TRP 90 H 0.43 0.72 0.10 -0.55 7.97 8.67 1poiA1 TRP 90 HA -0.05 0.04 0.40 -0.75 4.62 4.25 1poiA1 TRP 90 HB2 -0.04 0.07 0.06 -0.04 3.23 3.28 1poiA1 TRP 90 HB3 -0.02 0.01 -0.18 -0.04 3.23 3.00 1poiA1 TRP 90 HD1 -0.08 -0.05 0.07 -0.04 7.22 7.12 1poiA1 TRP 90 HE1 -0.09 -0.07 0.05 -0.04 10.20 10.05 1poiA1 TRP 90 HE3 0.01 0.08 -0.10 -0.04 7.59 7.53 1poiA1 TRP 90 HZ2 0.02 0.07 0.10 -0.04 7.44 7.59 1poiA1 TRP 90 HZ3 0.03 0.05 0.09 -0.04 7.13 7.26 1poiA1 TRP 90 HH2 0.04 0.01 0.01 -0.04 7.19 7.20 1poiA1 PHE 91 H 0.13 0.53 -0.21 -0.55 8.34 8.24 1poiA1 PHE 91 HA -0.01 0.06 0.45 -0.75 4.62 4.36 1poiA1 PHE 91 HB2 -0.25 -0.03 -0.02 -0.04 3.15 2.81 1poiA1 PHE 91 HB3 -0.29 0.01 -0.00 -0.04 3.06 2.74 1poiA1 PHE 91 HD2 -0.07 0.03 -0.11 -0.04 7.28 7.09 1poiA1 PHE 91 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1poiA1 PHE 91 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1poiA1 GLU 92 H 0.03 0.36 -0.32 -0.55 8.60 8.12 1poiA1 GLU 92 HA -0.16 0.00 0.42 -0.75 4.29 3.79 1poiA1 GLU 92 HB2 -0.00 0.24 0.34 -0.04 2.09 2.63 1poiA1 GLU 92 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 1poiA1 GLU 92 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.31 1poiA1 GLU 92 HG3 0.07 -0.06 0.08 -0.04 2.34 2.39 1poiA1 ALA 93 H -0.08 0.43 -0.34 -0.55 8.40 7.86 1poiA1 ALA 93 HA -0.12 0.04 0.52 -0.75 4.34 4.01 1poiA1 ALA 93 HB3 -0.20 -0.02 0.09 -0.04 1.41 1.23 1poiA1 GLY 94 H -0.20 0.32 -0.31 -0.55 8.43 7.69 1poiA1 GLY 94 HA2 -0.23 0.05 0.33 -0.51 4.01 3.65 1poiA1 GLY 94 HA3 -0.15 0.09 0.74 -0.51 4.01 4.18 1poiA1 LYS 95 H -0.09 0.48 0.11 -0.55 8.42 8.37 1poiA1 LYS 95 HA -0.06 0.20 0.75 -0.75 4.32 4.46 1poiA1 LYS 95 HB2 -0.29 -0.05 0.03 -0.04 1.87 1.52 1poiA1 LYS 95 HB3 -0.37 -0.00 0.14 -0.04 1.79 1.51 1poiA1 LYS 95 HG2 -0.23 0.09 -0.31 -0.04 1.46 0.97 1poiA1 LYS 95 HG3 -0.33 -0.05 -0.11 -0.04 1.46 0.93 1poiA1 LYS 95 HD2 -0.49 0.02 -0.01 -0.04 1.69 1.17 1poiA1 LYS 95 HD3 -0.39 -0.01 -0.04 -0.04 1.68 1.20 1poiA1 LYS 95 HE2 -0.88 -0.04 -0.02 -0.04 2.99 2.01 1poiA1 LYS 95 HE3 -1.90 0.00 0.00 -0.04 2.99 1.06 1poiA1 LEU 96 H 0.08 0.19 -0.17 -0.55 8.37 7.92 1poiA1 LEU 96 HA 0.23 0.25 0.72 -0.75 4.35 4.80 1poiA1 LEU 96 HB2 0.35 0.03 -0.24 -0.04 1.64 1.74 1poiA1 LEU 96 HB3 0.27 -0.09 -0.22 -0.04 1.64 1.56 1poiA1 LEU 96 HG 0.24 0.04 -0.56 -0.04 1.64 1.32 1poiA1 LEU 96 HD13 0.14 0.01 -0.14 -0.04 0.93 0.90 1poiA1 LEU 96 HD23 0.12 -0.04 -0.18 -0.04 0.89 0.76 1poiA1 THR 97 H 0.16 0.35 0.05 -0.55 8.28 8.30 1poiA1 THR 97 HA 0.13 0.08 0.59 -0.75 4.39 4.44 1poiA1 THR 97 HB 0.12 -0.00 0.39 -0.04 4.32 4.78 1poiA1 THR 97 HG23 0.09 -0.03 -0.08 -0.04 1.22 1.16 1poiA1 MET 98 H 0.19 0.27 0.11 -0.55 8.47 8.49 1poiA1 MET 98 HA 0.09 0.19 1.09 -0.75 4.52 5.13 1poiA1 MET 98 HB2 0.23 -0.01 -0.44 -0.04 2.15 1.89 1poiA1 MET 98 HB3 0.15 0.02 -0.11 -0.04 2.03 2.05 1poiA1 MET 98 HG2 -0.10 -0.01 -0.46 -0.04 2.63 2.03 1poiA1 MET 98 HG3 0.10 0.09 -0.04 -0.04 2.56 2.67 1poiA1 MET 98 HE3 -0.69 -0.00 -0.20 -0.04 2.10 1.17 1poiA1 GLU 99 H -0.10 0.60 0.42 -0.55 8.60 8.98 1poiA1 GLU 99 HA -0.12 0.06 0.98 -0.75 4.29 4.45 1poiA1 GLU 99 HB2 -0.12 0.03 0.01 -0.04 2.09 1.97 1poiA1 GLU 99 HB3 -0.22 -0.03 0.11 -0.04 1.99 1.81 1poiA1 GLU 99 HG2 -0.43 0.09 0.03 -0.04 2.34 1.99 1poiA1 GLU 99 HG3 -0.78 0.07 -0.06 -0.04 2.34 1.53 1poiA1 ASP 100 H -0.27 0.19 0.25 -0.55 8.40 8.01 1poiA1 ASP 100 HA -0.20 0.37 1.16 -0.75 4.63 5.21 1poiA1 ASP 100 HB2 -0.14 -0.01 0.14 -0.04 2.71 2.65 1poiA1 ASP 100 HB3 -0.12 -0.02 -0.08 -0.04 2.70 2.44 1poiA1 TYR 101 H -0.10 0.80 0.36 -0.55 8.29 8.80 1poiA1 TYR 101 HA -0.14 0.19 0.83 -0.75 4.56 4.69 1poiA1 TYR 101 HB2 -0.21 -0.05 -0.06 -0.04 3.06 2.69 1poiA1 TYR 101 HB3 -0.16 -0.05 0.05 -0.04 2.98 2.78 1poiA1 TYR 101 HD2 -0.21 -0.08 -0.04 -0.04 7.15 6.79 1poiA1 TYR 101 HE2 -0.18 0.04 -0.03 -0.04 6.85 6.64 1poiA1 SER 102 H 0.05 0.13 0.16 -0.55 8.46 8.25 1poiA1 SER 102 HA 0.01 0.17 0.58 -0.75 4.49 4.49 1poiA1 SER 102 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1poiA1 SER 102 HB3 0.00 0.09 0.16 -0.04 3.93 4.15 1poiA1 GLN 103 H 0.03 0.23 0.20 -0.55 8.47 8.37 1poiA1 GLN 103 HA 0.02 0.08 0.34 -0.75 4.36 4.05 1poiA1 GLN 103 HB2 0.05 0.10 0.09 -0.04 2.15 2.35 1poiA1 GLN 103 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 1poiA1 GLN 103 HG2 0.27 0.01 -0.15 -0.04 2.40 2.48 1poiA1 GLN 103 HG3 0.24 -0.04 -0.02 -0.04 2.39 2.53 1poiA1 GLN 103 HE21 0.12 0.03 -0.01 -0.04 6.97 7.06 1poiA1 GLN 103 HE22 0.08 0.00 -0.05 -0.04 7.69 7.68 1poiA1 ASP 104 H 0.04 0.08 -0.17 -0.55 8.40 7.80 1poiA1 ASP 104 HA 0.10 0.10 0.35 -0.75 4.63 4.43 1poiA1 ASP 104 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1poiA1 ASP 104 HB3 0.03 0.10 0.04 -0.04 2.70 2.82 1poiA1 VAL 105 H -0.01 0.06 -0.28 -0.55 8.24 7.46 1poiA1 VAL 105 HA -0.06 0.07 0.26 -0.75 4.13 3.65 1poiA1 VAL 105 HB -0.09 0.08 0.09 -0.04 2.12 2.16 1poiA1 VAL 105 HG13 -0.32 0.04 -0.11 -0.04 0.97 0.54 1poiA1 VAL 105 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 1poiA1 ILE 106 H -0.11 0.30 -0.28 -0.55 8.25 7.60 1poiA1 ILE 106 HA -0.44 0.09 0.36 -0.75 4.18 3.43 1poiA1 ILE 106 HB -0.24 0.06 0.12 -0.04 1.89 1.79 1poiA1 ILE 106 HG12 -0.20 0.05 -0.11 -0.04 1.49 1.19 1poiA1 ILE 106 HG13 -0.23 -0.07 -0.17 -0.04 1.21 0.70 1poiA1 ILE 106 HG23 -0.97 -0.03 -0.14 -0.04 0.93 -0.25 1poiA1 ILE 106 HD13 -0.40 0.00 -0.11 -0.04 0.88 0.33 1poiA1 TYR 107 H 0.11 0.54 -0.04 -0.55 8.29 8.35 1poiA1 TYR 107 HA 0.36 0.02 0.52 -0.75 4.56 4.71 1poiA1 TYR 107 HB2 0.09 0.08 0.14 -0.04 3.06 3.33 1poiA1 TYR 107 HB3 0.14 0.00 0.03 -0.04 2.98 3.11 1poiA1 TYR 107 HD2 0.18 0.11 0.02 -0.04 7.15 7.41 1poiA1 TYR 107 HE2 0.16 -0.12 0.04 -0.04 6.85 6.89 1poiA1 MET 108 H 0.08 0.48 -0.24 -0.55 8.47 8.23 1poiA1 MET 108 HA 0.16 0.01 0.44 -0.75 4.52 4.38 1poiA1 MET 108 HB2 -0.01 0.10 0.18 -0.04 2.15 2.37 1poiA1 MET 108 HB3 0.03 -0.01 -0.01 -0.04 2.03 2.01 1poiA1 MET 108 HG2 0.08 0.11 0.02 -0.04 2.63 2.79 1poiA1 MET 108 HG3 0.02 -0.12 -0.15 -0.04 2.56 2.27 1poiA1 MET 108 HE3 0.15 0.00 -0.00 -0.04 2.10 2.21 1poiA1 MET 109 H -0.10 0.83 0.10 -0.55 8.47 8.74 1poiA1 MET 109 HA -0.07 0.00 0.28 -0.75 4.52 3.98 1poiA1 MET 109 HB2 -0.37 0.03 0.18 -0.04 2.15 1.95 1poiA1 MET 109 HB3 -0.24 0.05 0.04 -0.04 2.03 1.84 1poiA1 MET 109 HG2 -0.24 0.05 -0.03 -0.04 2.63 2.38 1poiA1 MET 109 HG3 -0.26 0.16 0.06 -0.04 2.56 2.48 1poiA1 MET 109 HE3 -0.36 0.06 0.00 -0.04 2.10 1.76 1poiA1 TRP 110 H 0.08 0.41 -0.30 -0.55 7.97 7.61 1poiA1 TRP 110 HA -0.02 0.08 0.42 -0.75 4.62 4.35 1poiA1 TRP 110 HB2 -0.05 0.08 0.16 -0.04 3.23 3.38 1poiA1 TRP 110 HB3 0.02 -0.08 -0.01 -0.04 3.23 3.12 1poiA1 TRP 110 HD1 0.00 0.07 -0.02 -0.04 7.22 7.23 1poiA1 TRP 110 HE1 0.07 0.04 -0.01 -0.04 10.20 10.26 1poiA1 TRP 110 HE3 -0.50 -0.03 -0.01 -0.04 7.59 7.02 1poiA1 TRP 110 HZ2 -0.01 0.09 0.09 -0.04 7.44 7.57 1poiA1 TRP 110 HZ3 -0.68 -0.16 0.00 -0.04 7.13 6.25 1poiA1 TRP 110 HH2 -0.12 0.20 -0.25 -0.04 7.19 6.98 1poiA1 HIS 111 H 0.31 0.43 -0.12 -0.55 8.41 8.49 1poiA1 HIS 111 HA 0.10 -0.04 0.47 -0.75 4.63 4.41 1poiA1 HIS 111 HB2 0.13 0.04 0.19 -0.04 3.26 3.59 1poiA1 HIS 111 HB3 0.07 0.01 0.23 -0.04 3.20 3.47 1poiA1 HIS 111 HD2 0.03 -0.03 -0.04 -0.04 6.97 6.90 1poiA1 HIS 111 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1poiA1 ALA 112 H 0.06 0.68 -0.01 -0.55 8.40 8.58 1poiA1 ALA 112 HA -0.13 -0.03 0.36 -0.75 4.34 3.78 1poiA1 ALA 112 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1poiA1 ALA 113 H 0.05 0.38 -0.48 -0.55 8.40 7.80 1poiA1 ALA 113 HA 0.00 0.07 0.47 -0.75 4.34 4.12 1poiA1 ALA 113 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 1poiA1 ALA 114 H 0.04 0.45 0.04 -0.55 8.40 8.38 1poiA1 ALA 114 HA -0.00 0.07 0.33 -0.75 4.34 3.98 1poiA1 ALA 114 HB3 0.03 -0.01 0.19 -0.04 1.41 1.57 1poiA1 LEU 115 H -0.12 0.32 -0.43 -0.55 8.37 7.59 1poiA1 LEU 115 HA -0.09 0.04 0.51 -0.75 4.35 4.05 1poiA1 LEU 115 HB2 -0.21 0.04 0.12 -0.04 1.64 1.55 1poiA1 LEU 115 HB3 -0.12 -0.06 -0.09 -0.04 1.64 1.33 1poiA1 LEU 115 HG -0.14 -0.04 -0.01 -0.04 1.64 1.40 1poiA1 LEU 115 HD13 -0.19 0.00 -0.06 -0.04 0.93 0.63 1poiA1 LEU 115 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.23 1poiA1 GLY 116 H -0.05 0.46 -0.00 -0.55 8.43 8.29 1poiA1 GLY 116 HA2 -0.02 0.08 0.27 -0.51 4.01 3.82 1poiA1 GLY 116 HA3 -0.03 0.09 0.74 -0.51 4.01 4.30 1poiA1 LEU 117 H -0.05 0.33 0.12 -0.55 8.37 8.21 1poiA1 LEU 117 HA -0.05 0.07 0.46 -0.75 4.35 4.08 1poiA1 LEU 117 HB2 -0.07 -0.05 -0.02 -0.04 1.64 1.46 1poiA1 LEU 117 HB3 -0.14 0.06 0.12 -0.04 1.64 1.64 1poiA1 LEU 117 HG -0.10 0.01 0.07 -0.04 1.64 1.59 1poiA1 LEU 117 HD13 -0.11 -0.03 0.03 -0.04 0.93 0.79 1poiA1 LEU 117 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 1poiA1 PRO 118 HA 0.08 0.09 0.41 -0.51 4.44 4.51 1poiA1 PRO 118 HB2 0.40 -0.05 0.05 -0.04 2.28 2.63 1poiA1 PRO 118 HB3 0.19 -0.00 0.08 -0.04 2.02 2.25 1poiA1 PRO 118 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 1poiA1 PRO 118 HG3 0.04 0.08 0.12 -0.04 2.03 2.23 1poiA1 PRO 118 HD2 -0.14 0.07 0.25 -0.04 3.68 3.81 1poiA1 PRO 118 HD3 -0.04 0.17 0.27 -0.04 3.65 4.01 1poiA1 PHE 119 H -0.14 0.26 -0.01 -0.55 8.34 7.89 1poiA1 PHE 119 HA -0.03 0.10 0.47 -0.75 4.62 4.41 1poiA1 PHE 119 HB2 -0.02 0.02 0.01 -0.04 3.15 3.12 1poiA1 PHE 119 HB3 -0.01 0.12 -0.21 -0.04 3.06 2.91 1poiA1 PHE 119 HD2 -0.00 -0.06 -0.27 -0.04 7.28 6.91 1poiA1 PHE 119 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 1poiA1 PHE 119 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 1poiA1 LEU 120 H 0.18 0.63 0.21 -0.55 8.37 8.85 1poiA1 LEU 120 HA -0.16 0.29 1.10 -0.75 4.35 4.82 1poiA1 LEU 120 HB2 -0.04 0.03 -0.16 -0.04 1.64 1.43 1poiA1 LEU 120 HB3 -0.02 0.07 0.09 -0.04 1.64 1.74 1poiA1 LEU 120 HG -0.02 -0.04 -0.37 -0.04 1.64 1.17 1poiA1 LEU 120 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.79 1poiA1 LEU 120 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.63 1poiA1 PRO 121 HA 0.12 0.30 0.90 -0.51 4.44 5.24 1poiA1 PRO 121 HB2 0.06 -0.02 -0.02 -0.04 2.28 2.26 1poiA1 PRO 121 HB3 0.10 0.02 -0.02 -0.04 2.02 2.08 1poiA1 PRO 121 HG2 -0.06 -0.01 0.14 -0.04 2.03 2.06 1poiA1 PRO 121 HG3 -0.18 0.05 0.05 -0.04 2.03 1.90 1poiA1 PRO 121 HD2 -0.15 0.08 0.25 -0.04 3.68 3.81 1poiA1 PRO 121 HD3 -0.49 0.25 0.09 -0.04 3.65 3.46 1poiA1 VAL 122 H 0.06 0.80 0.42 -0.55 8.24 8.97 1poiA1 VAL 122 HA 0.02 0.22 0.93 -0.75 4.13 4.55 1poiA1 VAL 122 HB 0.01 -0.12 0.06 -0.04 2.12 2.03 1poiA1 VAL 122 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.70 1poiA1 VAL 122 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 1poiA1 THR 123 H 0.03 0.20 0.10 -0.55 8.28 8.06 1poiA1 THR 123 HA 0.05 0.17 0.84 -0.75 4.39 4.69 1poiA1 THR 123 HB 0.03 0.00 0.26 -0.04 4.32 4.57 1poiA1 THR 123 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1poiA1 LEU 124 H 0.02 0.25 -0.48 -0.55 8.37 7.61 1poiA1 LEU 124 HA 0.01 0.23 0.93 -0.75 4.35 4.77 1poiA1 LEU 124 HB2 -0.00 0.02 -0.05 -0.04 1.64 1.57 1poiA1 LEU 124 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1poiA1 LEU 124 HG 0.01 -0.06 -0.25 -0.04 1.64 1.30 1poiA1 LEU 124 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1poiA1 LEU 124 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1poiA1 MET 125 H -0.01 0.17 0.12 -0.55 8.47 8.20 1poiA1 MET 125 HA -0.03 -0.03 0.32 -0.75 4.52 4.03 1poiA1 MET 125 HB2 -0.12 0.34 0.28 -0.04 2.15 2.62 1poiA1 MET 125 HB3 -0.13 0.02 0.02 -0.04 2.03 1.90 1poiA1 MET 125 HG2 -0.03 -0.09 0.03 -0.04 2.63 2.51 1poiA1 MET 125 HG3 -0.03 -0.10 -0.36 -0.04 2.56 2.03 1poiA1 MET 125 HE3 -0.10 0.08 -0.02 -0.04 2.10 2.01 1poiA1 GLN 126 H 0.01 0.08 -0.58 -0.55 8.47 7.44 1poiA1 GLN 126 HA 0.07 0.09 0.34 -0.75 4.36 4.11 1poiA1 GLN 126 HB2 0.07 0.01 0.02 -0.04 2.15 2.21 1poiA1 GLN 126 HB3 0.13 0.06 -0.06 -0.04 2.02 2.10 1poiA1 GLN 126 HG2 0.02 -0.01 -0.24 -0.04 2.40 2.13 1poiA1 GLN 126 HG3 0.02 0.06 -0.09 -0.04 2.39 2.34 1poiA1 GLN 126 HE21 0.02 0.45 0.06 -0.04 6.97 7.46 1poiA1 GLN 126 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 1poiA1 GLY 127 H 0.08 0.17 0.14 -0.55 8.43 8.27 1poiA1 GLY 127 HA2 0.04 0.04 0.33 -0.51 4.01 3.90 1poiA1 GLY 127 HA3 0.02 0.08 0.31 -0.51 4.01 3.91 1poiA1 SER 128 H 0.02 0.17 -0.60 -0.55 8.46 7.51 1poiA1 SER 128 HA 0.02 0.22 0.83 -0.75 4.49 4.81 1poiA1 SER 128 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 1poiA1 SER 128 HB3 0.00 0.14 -0.17 -0.04 3.93 3.86 1poiA1 GLY 129 H 0.02 0.24 0.15 -0.55 8.43 8.29 1poiA1 GLY 129 HA2 0.04 0.08 0.44 -0.51 4.01 4.07 1poiA1 GLY 129 HA3 0.03 0.13 0.32 -0.51 4.01 3.98 1poiA1 LEU 130 H -0.01 -0.02 -0.52 -0.55 8.37 7.27 1poiA1 LEU 130 HA -0.06 0.20 0.48 -0.75 4.35 4.21 1poiA1 LEU 130 HB2 -0.05 0.02 0.05 -0.04 1.64 1.61 1poiA1 LEU 130 HB3 -0.09 0.01 0.10 -0.04 1.64 1.63 1poiA1 LEU 130 HG -0.03 -0.04 -0.05 -0.04 1.64 1.47 1poiA1 LEU 130 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 1poiA1 LEU 130 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 1poiA1 THR 131 H -0.02 0.25 -0.34 -0.55 8.28 7.62 1poiA1 THR 131 HA -0.35 0.22 0.82 -0.75 4.39 4.32 1poiA1 THR 131 HB -0.24 -0.02 -0.00 -0.04 4.32 4.01 1poiA1 THR 131 HG23 -0.56 0.02 -0.25 -0.04 1.22 0.39 1poiA1 ASP 132 H 0.08 0.09 0.06 -0.55 8.40 8.07 1poiA1 ASP 132 HA 0.20 0.12 0.57 -0.75 4.63 4.76 1poiA1 ASP 132 HB2 0.08 -0.07 0.08 -0.04 2.71 2.76 1poiA1 ASP 132 HB3 0.09 0.01 0.11 -0.04 2.70 2.87 1poiA1 GLU 133 H 0.16 0.25 -0.41 -0.55 8.60 8.05 1poiA1 GLU 133 HA 0.19 0.12 0.80 -0.75 4.29 4.65 1poiA1 GLU 133 HB2 0.08 0.07 0.05 -0.04 2.09 2.25 1poiA1 GLU 133 HB3 0.11 0.03 -0.10 -0.04 1.99 1.99 1poiA1 GLU 133 HG2 0.08 -0.12 -0.35 -0.04 2.34 1.90 1poiA1 GLU 133 HG3 0.06 -0.06 -0.06 -0.04 2.34 2.24 1poiA1 TRP 134 H 0.35 0.16 0.07 -0.55 7.97 8.00 1poiA1 TRP 134 HA -0.02 0.15 0.81 -0.75 4.62 4.80 1poiA1 TRP 134 HB2 0.00 -0.06 0.02 -0.04 3.23 3.15 1poiA1 TRP 134 HB3 -0.01 0.20 -0.16 -0.04 3.23 3.22 1poiA1 TRP 134 HD1 0.10 -0.07 -0.48 -0.04 7.22 6.72 1poiA1 TRP 134 HE1 0.07 0.08 -0.03 -0.04 10.20 10.28 1poiA1 TRP 134 HE3 -0.02 0.30 0.05 -0.04 7.59 7.87 1poiA1 TRP 134 HZ2 -0.42 0.11 0.10 -0.04 7.44 7.19 1poiA1 TRP 134 HZ3 -0.05 0.31 0.08 -0.04 7.13 7.43 1poiA1 TRP 134 HH2 -0.14 0.10 0.18 -0.04 7.19 7.29 1poiA1 GLY 135 H 0.01 0.08 0.19 -0.55 8.43 8.16 1poiA1 GLY 135 HA2 0.12 0.10 0.57 -0.51 4.01 4.28 1poiA1 GLY 135 HA3 0.03 0.13 0.52 -0.51 4.01 4.18 1poiA1 ILE 136 H 0.07 0.04 -0.01 -0.55 8.25 7.79 1poiA1 ILE 136 HA 0.11 0.14 0.71 -0.75 4.18 4.39 1poiA1 ILE 136 HB 0.08 0.02 0.02 -0.04 1.89 1.97 1poiA1 ILE 136 HG12 0.07 0.03 -0.35 -0.04 1.49 1.20 1poiA1 ILE 136 HG13 0.01 -0.14 -0.28 -0.04 1.21 0.76 1poiA1 ILE 136 HG23 0.09 0.03 -0.14 -0.04 0.93 0.87 1poiA1 ILE 136 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 1poiA1 SER 137 H 0.12 0.19 0.03 -0.55 8.46 8.25 1poiA1 SER 137 HA 0.19 0.12 0.51 -0.75 4.49 4.56 1poiA1 SER 137 HB2 -0.04 -0.07 0.14 -0.04 3.95 3.95 1poiA1 SER 137 HB3 0.03 0.17 0.10 -0.04 3.93 4.19 1poiA1 LYS 138 H -0.18 0.16 0.19 -0.55 8.42 8.03 1poiA1 LYS 138 HA 0.23 0.31 0.46 -0.75 4.32 4.56 1poiA1 LYS 138 HB2 -0.22 0.05 0.20 -0.04 1.87 1.86 1poiA1 LYS 138 HB3 -0.24 -0.09 0.21 -0.04 1.79 1.63 1poiA1 LYS 138 HG2 -0.09 -0.02 0.02 -0.04 1.46 1.34 1poiA1 LYS 138 HG3 -0.04 -0.02 -0.20 -0.04 1.46 1.16 1poiA1 LYS 138 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1poiA1 LYS 138 HD3 0.09 0.11 0.20 -0.04 1.68 2.04 1poiA1 LYS 138 HE2 0.09 -0.05 -0.12 -0.04 2.99 2.88 1poiA1 LYS 138 HE3 0.16 -0.00 0.10 -0.04 2.99 3.21 1poiA1 GLU 139 H -0.03 0.00 -0.19 -0.55 8.60 7.83 1poiA1 GLU 139 HA -0.00 0.11 0.28 -0.75 4.29 3.92 1poiA1 GLU 139 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.08 1poiA1 GLU 139 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1poiA1 GLU 139 HG2 0.00 0.05 -0.21 -0.04 2.34 2.14 1poiA1 GLU 139 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1poiA1 VAL 140 H 0.05 -0.01 -0.27 -0.55 8.24 7.46 1poiA1 VAL 140 HA 0.04 0.13 0.57 -0.75 4.13 4.11 1poiA1 VAL 140 HB 0.07 -0.10 0.09 -0.04 2.12 2.14 1poiA1 VAL 140 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 1poiA1 VAL 140 HG23 0.03 -0.00 0.00 -0.04 0.95 0.94 1poiA1 ARG 141 H 0.10 0.71 -0.18 -0.55 8.46 8.55 1poiA1 ARG 141 HA 0.08 -0.01 0.24 -0.75 4.34 3.89 1poiA1 ARG 141 HB2 0.16 0.01 0.12 -0.04 1.90 2.14 1poiA1 ARG 141 HB3 0.10 0.18 -0.03 -0.04 1.80 2.02 1poiA1 ARG 141 HG2 0.08 -0.01 -0.15 -0.04 1.67 1.55 1poiA1 ARG 141 HG3 0.14 -0.16 -0.24 -0.04 1.67 1.38 1poiA1 ARG 141 HD2 0.47 -0.11 -0.44 -0.04 3.22 3.10 1poiA1 ARG 141 HD3 0.17 0.03 -0.55 -0.04 3.22 2.83 1poiA1 LYS 142 H 0.06 0.42 -0.28 -0.55 8.42 8.06 1poiA1 LYS 142 HA 0.04 0.04 0.38 -0.75 4.32 4.03 1poiA1 LYS 142 HB2 0.03 0.11 0.11 -0.04 1.87 2.07 1poiA1 LYS 142 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 1poiA1 LYS 142 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 1poiA1 LYS 142 HG3 0.04 0.05 0.06 -0.04 1.46 1.57 1poiA1 LYS 142 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1poiA1 LYS 142 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 1poiA1 LYS 142 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.82 1poiA1 LYS 142 HE3 0.00 0.05 -0.05 -0.04 2.99 2.96 1poiA1 THR 143 H 0.04 0.32 -0.38 -0.55 8.28 7.72 1poiA1 THR 143 HA 0.03 0.11 0.71 -0.75 4.39 4.48 1poiA1 THR 143 HB 0.03 -0.07 0.15 -0.04 4.32 4.38 1poiA1 THR 143 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 1poiA1 LEU 144 H 0.05 0.44 -0.41 -0.55 8.37 7.89 1poiA1 LEU 144 HA 0.05 0.07 0.89 -0.75 4.35 4.61 1poiA1 LEU 144 HB2 0.06 0.15 0.09 -0.04 1.64 1.90 1poiA1 LEU 144 HB3 0.06 0.03 -0.20 -0.04 1.64 1.50 1poiA1 LEU 144 HG 0.06 0.04 -0.15 -0.04 1.64 1.55 1poiA1 LEU 144 HD13 0.07 -0.04 -0.17 -0.04 0.93 0.75 1poiA1 LEU 144 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 1poiA1 ASP 145 H 0.06 0.12 0.17 -0.55 8.40 8.20 1poiA1 ASP 145 HA 0.05 0.07 0.51 -0.75 4.63 4.50 1poiA1 ASP 145 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 1poiA1 ASP 145 HB3 0.06 0.03 0.09 -0.04 2.70 2.84 1poiA1 LYS 146 H 0.06 0.12 0.12 -0.55 8.42 8.17 1poiA1 LYS 146 HA 0.09 -0.01 0.29 -0.75 4.32 3.93 1poiA1 LYS 146 HB2 0.12 0.19 0.06 -0.04 1.87 2.20 1poiA1 LYS 146 HB3 0.20 -0.08 0.16 -0.04 1.79 2.02 1poiA1 LYS 146 HG2 0.10 -0.15 -0.39 -0.04 1.46 0.98 1poiA1 LYS 146 HG3 0.13 0.34 -0.08 -0.04 1.46 1.81 1poiA1 LYS 146 HD2 0.16 -0.04 0.04 -0.04 1.69 1.81 1poiA1 LYS 146 HD3 0.09 -0.03 0.04 -0.04 1.68 1.74 1poiA1 LYS 146 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1poiA1 LYS 146 HE3 0.08 -0.02 -0.07 -0.04 2.99 2.95 1poiA1 VAL 147 H 0.07 0.33 -0.51 -0.55 8.24 7.58 1poiA1 VAL 147 HA 0.08 0.16 0.91 -0.75 4.13 4.52 1poiA1 VAL 147 HB 0.06 0.09 -0.08 -0.04 2.12 2.16 1poiA1 VAL 147 HG13 0.05 0.03 -0.17 -0.04 0.97 0.84 1poiA1 VAL 147 HG23 0.07 -0.01 -0.27 -0.04 0.95 0.70 1poiA1 PRO 148 HA 0.02 -0.00 0.37 -0.51 4.44 4.32 1poiA1 PRO 148 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.19 1poiA1 PRO 148 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1poiA1 PRO 148 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1poiA1 PRO 148 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 1poiA1 PRO 148 HD2 0.04 0.04 0.12 -0.04 3.68 3.84 1poiA1 PRO 148 HD3 0.05 0.21 0.06 -0.04 3.65 3.94 1poiA1 ASP 149 H 0.03 0.09 0.13 -0.55 8.40 8.11 1poiA1 ASP 149 HA 0.08 0.17 0.37 -0.75 4.63 4.49 1poiA1 ASP 149 HB2 0.04 -0.05 0.06 -0.04 2.71 2.71 1poiA1 ASP 149 HB3 0.06 -0.05 0.02 -0.04 2.70 2.69 1poiA1 ASP 150 H 0.02 0.09 -0.18 -0.55 8.40 7.78 1poiA1 ASP 150 HA 0.28 0.13 0.87 -0.75 4.63 5.15 1poiA1 ASP 150 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.61 1poiA1 ASP 150 HB3 -0.02 0.13 -0.06 -0.04 2.70 2.70 1poiA1 LYS 151 H -1.69 0.11 0.09 -0.55 8.42 6.38 1poiA1 LYS 151 HA -0.30 0.08 0.50 -0.75 4.32 3.85 1poiA1 LYS 151 HB2 -1.36 0.01 0.14 -0.04 1.87 0.62 1poiA1 LYS 151 HB3 -2.05 -0.04 0.17 -0.04 1.79 -0.17 1poiA1 LYS 151 HG2 -0.24 0.03 -0.12 -0.04 1.46 1.08 1poiA1 LYS 151 HG3 -0.67 -0.05 0.07 -0.04 1.46 0.77 1poiA1 LYS 151 HD2 -0.67 -0.18 0.14 -0.04 1.69 0.93 1poiA1 LYS 151 HD3 -0.67 0.04 0.01 -0.04 1.68 1.02 1poiA1 LYS 151 HE2 -0.43 0.07 0.15 -0.04 2.99 2.74 1poiA1 LYS 151 HE3 -1.06 -0.11 0.08 -0.04 2.99 1.85 1poiA1 PHE 152 H -0.65 0.16 0.08 -0.55 8.34 7.38 1poiA1 PHE 152 HA -0.12 0.28 0.68 -0.75 4.62 4.72 1poiA1 PHE 152 HB2 -0.12 0.07 0.11 -0.04 3.15 3.16 1poiA1 PHE 152 HB3 -0.13 0.02 -0.26 -0.04 3.06 2.66 1poiA1 PHE 152 HD2 -0.42 -0.04 -0.17 -0.04 7.28 6.60 1poiA1 PHE 152 HE2 -0.89 0.03 -0.05 -0.04 7.38 6.43 1poiA1 PHE 152 HZ -0.08 0.05 -0.02 -0.04 7.32 7.22 1poiA1 LYS 153 H 0.12 0.50 0.26 -0.55 8.42 8.74 1poiA1 LYS 153 HA -0.29 0.07 0.73 -0.75 4.32 4.08 1poiA1 LYS 153 HB2 -0.08 -0.00 -0.16 -0.04 1.87 1.59 1poiA1 LYS 153 HB3 -0.04 0.01 -0.07 -0.04 1.79 1.65 1poiA1 LYS 153 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 1poiA1 LYS 153 HG3 -0.10 0.09 0.10 -0.04 1.46 1.51 1poiA1 LYS 153 HD2 -0.07 -0.00 -0.14 -0.04 1.69 1.45 1poiA1 LYS 153 HD3 -0.09 -0.01 -0.09 -0.04 1.68 1.44 1poiA1 LYS 153 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1poiA1 LYS 153 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1poiA1 TYR 154 H 0.06 0.14 0.15 -0.55 8.29 8.08 1poiA1 TYR 154 HA 0.19 0.22 0.86 -0.75 4.56 5.07 1poiA1 TYR 154 HB2 0.12 -0.03 0.15 -0.04 3.06 3.26 1poiA1 TYR 154 HB3 0.11 0.02 -0.06 -0.04 2.98 3.01 1poiA1 TYR 154 HD2 0.18 0.09 -0.07 -0.04 7.15 7.31 1poiA1 TYR 154 HE2 0.15 -0.01 -0.08 -0.04 6.85 6.86 1poiA1 ILE 155 H 0.23 0.67 0.38 -0.55 8.25 8.98 1poiA1 ILE 155 HA 0.09 0.16 0.94 -0.75 4.18 4.62 1poiA1 ILE 155 HB 0.06 0.01 0.06 -0.04 1.89 1.98 1poiA1 ILE 155 HG12 0.17 0.01 -0.09 -0.04 1.49 1.54 1poiA1 ILE 155 HG13 0.13 0.00 -0.28 -0.04 1.21 1.02 1poiA1 ILE 155 HG23 0.02 0.03 -0.32 -0.04 0.93 0.61 1poiA1 ILE 155 HD13 0.22 -0.01 -0.10 -0.04 0.88 0.95 1poiA1 ASP 156 H 0.04 0.11 0.12 -0.55 8.40 8.13 1poiA1 ASP 156 HA 0.03 0.13 0.55 -0.75 4.63 4.59 1poiA1 ASP 156 HB2 -0.00 -0.02 -0.05 -0.04 2.71 2.60 1poiA1 ASP 156 HB3 0.00 0.06 -0.03 -0.04 2.70 2.69 1poiA1 ASN 157 H 0.02 0.84 0.28 -0.55 8.53 9.13 1poiA1 ASN 157 HA 0.03 0.14 0.64 -0.75 4.76 4.82 1poiA1 ASN 157 HB2 0.06 -0.00 -0.13 -0.04 2.88 2.76 1poiA1 ASN 157 HB3 0.04 0.20 0.15 -0.04 2.79 3.14 1poiA1 ASN 157 HD21 0.11 0.01 -0.08 -0.04 7.03 7.03 1poiA1 ASN 157 HD22 0.07 0.04 -0.07 -0.04 7.74 7.74 1poiA1 PRO 158 HA -0.19 0.06 0.25 -0.51 4.44 4.05 1poiA1 PRO 158 HB2 -0.88 0.04 -0.01 -0.04 2.28 1.38 1poiA1 PRO 158 HB3 -0.28 0.03 0.07 -0.04 2.02 1.80 1poiA1 PRO 158 HG2 -0.68 -0.01 0.01 -0.04 2.03 1.30 1poiA1 PRO 158 HG3 -0.26 0.07 0.03 -0.04 2.03 1.83 1poiA1 PRO 158 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1poiA1 PRO 158 HD3 -0.06 0.26 0.13 -0.04 3.65 3.93 1poiA1 PHE 159 H -0.02 0.00 -0.55 -0.55 8.34 7.22 1poiA1 PHE 159 HA 0.01 0.24 0.92 -0.75 4.62 5.04 1poiA1 PHE 159 HB2 0.01 -0.01 -0.06 -0.04 3.15 3.05 1poiA1 PHE 159 HB3 0.01 0.01 0.10 -0.04 3.06 3.14 1poiA1 PHE 159 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 1poiA1 PHE 159 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 1poiA1 PHE 159 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1poiA1 LYS 160 H 0.07 0.37 -0.26 -0.55 8.42 8.05 1poiA1 LYS 160 HA 0.07 0.21 0.90 -0.75 4.32 4.74 1poiA1 LYS 160 HB2 0.10 -0.08 -0.15 -0.04 1.87 1.69 1poiA1 LYS 160 HB3 0.06 -0.06 0.18 -0.04 1.79 1.93 1poiA1 LYS 160 HG2 0.04 0.03 0.01 -0.04 1.46 1.50 1poiA1 LYS 160 HG3 0.05 0.07 0.07 -0.04 1.46 1.60 1poiA1 LYS 160 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1poiA1 LYS 160 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1poiA1 LYS 160 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 1poiA1 LYS 160 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 1poiA1 PRO 161 HA 0.01 0.03 0.46 -0.51 4.44 4.43 1poiA1 PRO 161 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1poiA1 PRO 161 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 1poiA1 PRO 161 HG2 0.02 0.01 0.04 -0.04 2.03 2.07 1poiA1 PRO 161 HG3 0.03 0.05 0.02 -0.04 2.03 2.08 1poiA1 PRO 161 HD2 0.05 0.22 0.02 -0.04 3.68 3.93 1poiA1 PRO 161 HD3 0.04 0.16 -0.21 -0.04 3.65 3.60 1poiA1 GLY 162 H 0.01 0.13 0.14 -0.55 8.43 8.17 1poiA1 GLY 162 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1poiA1 GLY 162 HA3 0.01 0.11 0.47 -0.51 4.01 4.08 1poiA1 GLU 163 H 0.02 0.34 -0.59 -0.55 8.60 7.82 1poiA1 GLU 163 HA 0.01 0.11 0.90 -0.75 4.29 4.55 1poiA1 GLU 163 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 1poiA1 GLU 163 HB3 0.03 0.37 0.15 -0.04 1.99 2.49 1poiA1 GLU 163 HG2 0.04 -0.08 -0.33 -0.04 2.34 1.93 1poiA1 GLU 163 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1poiA1 LYS 164 H 0.00 0.21 0.20 -0.55 8.42 8.28 1poiA1 LYS 164 HA 0.05 0.14 0.98 -0.75 4.32 4.73 1poiA1 LYS 164 HB2 -0.04 -0.06 -0.03 -0.04 1.87 1.70 1poiA1 LYS 164 HB3 0.07 0.11 -0.08 -0.04 1.79 1.85 1poiA1 LYS 164 HG2 0.02 -0.00 -0.39 -0.04 1.46 1.04 1poiA1 LYS 164 HG3 -0.02 0.02 -0.25 -0.04 1.46 1.17 1poiA1 LYS 164 HD2 -0.00 -0.01 -0.16 -0.04 1.69 1.48 1poiA1 LYS 164 HD3 -0.03 -0.01 -0.17 -0.04 1.68 1.42 1poiA1 LYS 164 HE2 0.11 0.01 -0.67 -0.04 2.99 2.40 1poiA1 LYS 164 HE3 0.04 -0.07 -0.39 -0.04 2.99 2.53 1poiA1 VAL 165 H 0.12 0.74 0.28 -0.55 8.24 8.83 1poiA1 VAL 165 HA 0.11 0.13 0.81 -0.75 4.13 4.44 1poiA1 VAL 165 HB 0.09 0.00 -0.10 -0.04 2.12 2.08 1poiA1 VAL 165 HG13 0.08 0.02 -0.28 -0.04 0.97 0.74 1poiA1 VAL 165 HG23 0.14 0.03 -0.28 -0.04 0.95 0.79 1poiA1 VAL 166 H 0.13 0.60 0.35 -0.55 8.24 8.77 1poiA1 VAL 166 HA 0.24 0.12 0.85 -0.75 4.13 4.59 1poiA1 VAL 166 HB 0.04 0.03 0.28 -0.04 2.12 2.42 1poiA1 VAL 166 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.72 1poiA1 VAL 166 HG23 0.10 -0.02 -0.07 -0.04 0.95 0.92 1poiA1 ALA 167 H 0.18 0.70 0.39 -0.55 8.40 9.13 1poiA1 ALA 167 HA 0.25 0.19 0.87 -0.75 4.34 4.89 1poiA1 ALA 167 HB3 0.13 -0.01 0.00 -0.04 1.41 1.50 1poiA1 VAL 168 H 0.18 0.46 0.27 -0.55 8.24 8.61 1poiA1 VAL 168 HA 0.02 0.27 0.99 -0.75 4.13 4.65 1poiA1 VAL 168 HB -0.04 0.02 0.11 -0.04 2.12 2.16 1poiA1 VAL 168 HG13 -0.27 0.02 -0.13 -0.04 0.97 0.55 1poiA1 VAL 168 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.67 1poiA1 PRO 169 HA 0.03 0.02 0.49 -0.51 4.44 4.47 1poiA1 PRO 169 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 1poiA1 PRO 169 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1poiA1 PRO 169 HG2 -0.03 0.22 0.09 -0.04 2.03 2.27 1poiA1 PRO 169 HG3 -0.03 -0.06 -0.01 -0.04 2.03 1.88 1poiA1 PRO 169 HD2 -0.07 0.09 0.25 -0.04 3.68 3.91 1poiA1 PRO 169 HD3 -0.02 0.17 0.25 -0.04 3.65 4.01 1poiA1 VAL 170 H 0.03 0.19 0.20 -0.55 8.24 8.12 1poiA1 VAL 170 HA -0.04 0.04 0.50 -0.75 4.13 3.87 1poiA1 VAL 170 HB 0.02 0.09 0.06 -0.04 2.12 2.25 1poiA1 VAL 170 HG13 -0.00 0.05 -0.19 -0.04 0.97 0.79 1poiA1 VAL 170 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 1poiA1 PRO 171 HA -0.09 0.07 0.46 -0.51 4.44 4.38 1poiA1 PRO 171 HB2 -0.07 0.01 -0.13 -0.04 2.28 2.04 1poiA1 PRO 171 HB3 -0.06 0.00 0.01 -0.04 2.02 1.93 1poiA1 PRO 171 HG2 0.07 0.04 -0.05 -0.04 2.03 2.05 1poiA1 PRO 171 HG3 -0.15 -0.09 -0.10 -0.04 2.03 1.64 1poiA1 PRO 171 HD2 -0.03 0.22 0.16 -0.04 3.68 3.99 1poiA1 PRO 171 HD3 -0.13 0.14 0.19 -0.04 3.65 3.81 1poiA1 GLN 172 H -0.25 0.16 0.07 -0.55 8.47 7.90 1poiA1 GLN 172 HA -0.07 0.20 0.76 -0.75 4.36 4.49 1poiA1 GLN 172 HB2 -0.09 -0.06 0.17 -0.04 2.15 2.13 1poiA1 GLN 172 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.96 1poiA1 GLN 172 HG2 -0.03 0.12 -0.15 -0.04 2.40 2.29 1poiA1 GLN 172 HG3 -0.05 0.01 -0.09 -0.04 2.39 2.21 1poiA1 GLN 172 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1poiA1 GLN 172 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1poiA1 VAL 173 H -0.02 0.26 -0.07 -0.55 8.24 7.86 1poiA1 VAL 173 HA 0.07 0.12 0.63 -0.75 4.13 4.20 1poiA1 VAL 173 HB 0.10 0.01 -0.04 -0.04 2.12 2.16 1poiA1 VAL 173 HG13 0.25 -0.03 -0.28 -0.04 0.97 0.88 1poiA1 VAL 173 HG23 0.31 0.00 -0.22 -0.04 0.95 1.00 1poiA1 ASP 174 H 0.22 0.50 0.42 -0.55 8.40 8.99 1poiA1 ASP 174 HA 0.14 0.04 0.55 -0.75 4.63 4.61 1poiA1 ASP 174 HB2 0.21 -0.01 0.26 -0.04 2.71 3.14 1poiA1 ASP 174 HB3 0.24 0.04 0.07 -0.04 2.70 3.01 1poiA1 VAL 175 H 0.20 0.27 0.26 -0.55 8.24 8.43 1poiA1 VAL 175 HA 0.18 0.46 1.07 -0.75 4.13 5.09 1poiA1 VAL 175 HB 0.11 -0.16 -0.02 -0.04 2.12 2.00 1poiA1 VAL 175 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 1poiA1 VAL 175 HG23 0.15 0.00 -0.01 -0.04 0.95 1.06 1poiA1 ALA 176 H 0.06 0.58 0.38 -0.55 8.40 8.87 1poiA1 ALA 176 HA 0.04 0.15 1.01 -0.75 4.34 4.78 1poiA1 ALA 176 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1poiA1 ILE 177 H -0.01 0.69 0.35 -0.55 8.25 8.73 1poiA1 ILE 177 HA -0.03 0.38 1.09 -0.75 4.18 4.86 1poiA1 ILE 177 HB -0.05 -0.05 0.18 -0.04 1.89 1.94 1poiA1 ILE 177 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 1poiA1 ILE 177 HG13 0.00 -0.03 -0.54 -0.04 1.21 0.60 1poiA1 ILE 177 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1poiA1 ILE 177 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.66 1poiA1 ILE 178 H -0.04 0.64 0.33 -0.55 8.25 8.64 1poiA1 ILE 178 HA -0.02 0.04 0.87 -0.75 4.18 4.32 1poiA1 ILE 178 HB -0.03 -0.04 0.08 -0.04 1.89 1.86 1poiA1 ILE 178 HG12 -0.06 0.10 -0.01 -0.04 1.49 1.48 1poiA1 ILE 178 HG13 -0.07 -0.06 -0.32 -0.04 1.21 0.72 1poiA1 ILE 178 HG23 -0.07 0.03 -0.21 -0.04 0.93 0.65 1poiA1 ILE 178 HD13 -0.06 0.03 -0.17 -0.04 0.88 0.64 1poiA1 HIS 179 H 0.06 0.20 0.11 -0.55 8.41 8.23 1poiA1 HIS 179 HA -0.07 0.43 1.12 -0.75 4.63 5.36 1poiA1 HIS 179 HB2 -0.06 -0.10 -0.24 -0.04 3.26 2.82 1poiA1 HIS 179 HB3 -0.03 0.01 -0.15 -0.04 3.20 2.99 1poiA1 HIS 179 HD2 -0.04 -0.04 -0.26 -0.04 6.97 6.59 1poiA1 HIS 179 HE1 -0.06 0.19 -0.25 -0.04 7.75 7.59 1poiA1 ALA 180 H -0.58 0.70 0.37 -0.55 8.40 8.35 1poiA1 ALA 180 HA -0.28 0.18 1.03 -0.75 4.34 4.52 1poiA1 ALA 180 HB3 -0.21 0.05 -0.14 -0.04 1.41 1.07 1poiA1 GLN 181 H -0.51 0.24 0.35 -0.55 8.47 8.01 1poiA1 GLN 181 HA -0.50 -0.02 0.63 -0.75 4.36 3.72 1poiA1 GLN 181 HB2 -1.80 0.04 0.18 -0.04 2.15 0.52 1poiA1 GLN 181 HB3 -1.62 0.01 0.06 -0.04 2.02 0.44 1poiA1 GLN 181 HG2 -1.40 0.13 0.03 -0.04 2.40 1.13 1poiA1 GLN 181 HG3 -0.62 -0.05 -0.00 -0.04 2.39 1.67 1poiA1 GLN 181 HE21 -0.04 0.17 0.10 -0.04 6.97 7.15 1poiA1 GLN 181 HE22 -0.10 0.15 -0.05 -0.04 7.69 7.65 1poiA1 GLN 182 H -0.31 0.47 0.20 -0.55 8.47 8.28 1poiA1 GLN 182 HA -0.12 0.35 0.81 -0.75 4.36 4.64 1poiA1 GLN 182 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.07 1poiA1 GLN 182 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1poiA1 GLN 182 HG2 0.03 0.06 -0.13 -0.04 2.40 2.31 1poiA1 GLN 182 HG3 -0.16 -0.14 -0.61 -0.04 2.39 1.44 1poiA1 GLN 182 HE21 0.21 0.00 -0.10 -0.04 6.97 7.04 1poiA1 GLN 182 HE22 0.16 -0.00 -0.12 -0.04 7.69 7.69 1poiA1 ALA 183 H -0.05 0.44 0.36 -0.55 8.40 8.60 1poiA1 ALA 183 HA -0.04 0.36 0.79 -0.75 4.34 4.68 1poiA1 ALA 183 HB3 -0.07 0.00 -0.16 -0.04 1.41 1.15 1poiA1 SER 184 H -0.02 0.48 0.18 -0.55 8.46 8.55 1poiA1 SER 184 HA -0.01 0.43 0.96 -0.75 4.49 5.13 1poiA1 SER 184 HB2 -0.00 -0.14 0.10 -0.04 3.95 3.86 1poiA1 SER 184 HB3 -0.00 0.12 -0.03 -0.04 3.93 3.98 1poiA1 PRO 185 HA -0.00 0.13 0.47 -0.51 4.44 4.53 1poiA1 PRO 185 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 1poiA1 PRO 185 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 1poiA1 PRO 185 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1poiA1 PRO 185 HG3 0.00 0.07 -0.02 -0.04 2.03 2.05 1poiA1 PRO 185 HD2 0.00 -0.05 0.22 -0.04 3.68 3.81 1poiA1 PRO 185 HD3 -0.00 0.43 0.16 -0.04 3.65 4.19 1poiA1 ASP 186 H -0.01 0.01 -0.30 -0.55 8.40 7.56 1poiA1 ASP 186 HA -0.00 0.28 0.79 -0.75 4.63 4.95 1poiA1 ASP 186 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 1poiA1 ASP 186 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.69 1poiA1 GLY 187 H -0.02 0.33 -0.51 -0.55 8.43 7.69 1poiA1 GLY 187 HA2 -0.03 0.04 0.10 -0.51 4.01 3.61 1poiA1 GLY 187 HA3 -0.03 0.39 0.51 -0.51 4.01 4.37 1poiA1 THR 188 H -0.02 -0.08 -0.22 -0.55 8.28 7.41 1poiA1 THR 188 HA -0.02 0.26 0.46 -0.75 4.39 4.33 1poiA1 THR 188 HB -0.01 -0.10 0.01 -0.04 4.32 4.19 1poiA1 THR 188 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1poiA1 VAL 189 H -0.03 0.52 0.28 -0.55 8.24 8.46 1poiA1 VAL 189 HA -0.05 0.19 1.04 -0.75 4.13 4.56 1poiA1 VAL 189 HB -0.05 -0.00 0.05 -0.04 2.12 2.07 1poiA1 VAL 189 HG13 -0.09 -0.03 -0.32 -0.04 0.97 0.49 1poiA1 VAL 189 HG23 -0.06 0.11 -0.23 -0.04 0.95 0.72 1poiA1 ARG 190 H -0.07 0.83 0.29 -0.55 8.46 8.96 1poiA1 ARG 190 HA 0.02 0.17 0.91 -0.75 4.34 4.69 1poiA1 ARG 190 HB2 0.03 0.00 0.00 -0.04 1.90 1.90 1poiA1 ARG 190 HB3 0.12 -0.12 0.02 -0.04 1.80 1.78 1poiA1 ARG 190 HG2 0.17 0.23 -0.11 -0.04 1.67 1.93 1poiA1 ARG 190 HG3 0.07 -0.01 -0.31 -0.04 1.67 1.38 1poiA1 ARG 190 HD2 0.15 -0.08 -0.15 -0.04 3.22 3.10 1poiA1 ARG 190 HD3 0.28 -0.03 -0.12 -0.04 3.22 3.32 1poiA1 ILE 191 H -0.00 0.30 0.10 -0.55 8.25 8.10 1poiA1 ILE 191 HA -0.19 -0.05 1.01 -0.75 4.18 4.20 1poiA1 ILE 191 HB -0.06 0.03 0.13 -0.04 1.89 1.95 1poiA1 ILE 191 HG12 -0.11 -0.01 -0.10 -0.04 1.49 1.23 1poiA1 ILE 191 HG13 -0.08 -0.06 -0.27 -0.04 1.21 0.76 1poiA1 ILE 191 HG23 -0.08 0.03 -0.17 -0.04 0.93 0.67 1poiA1 ILE 191 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1poiA1 TRP 192 H -0.20 0.03 0.09 -0.55 7.97 7.35 1poiA1 TRP 192 HA -0.10 0.11 0.55 -0.75 4.62 4.42 1poiA1 TRP 192 HB2 0.14 0.04 0.02 -0.04 3.23 3.39 1poiA1 TRP 192 HB3 0.09 -0.03 0.02 -0.04 3.23 3.27 1poiA1 TRP 192 HD1 -0.03 0.04 -0.25 -0.04 7.22 6.93 1poiA1 TRP 192 HE1 -0.02 0.01 -0.10 -0.04 10.20 10.05 1poiA1 TRP 192 HE3 0.09 0.13 0.00 -0.04 7.59 7.77 1poiA1 TRP 192 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.30 1poiA1 TRP 192 HZ3 -0.02 0.13 -0.11 -0.04 7.13 7.08 1poiA1 TRP 192 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.11 1poiA1 GLY 193 H -0.22 0.07 0.14 -0.55 8.43 7.87 1poiA1 GLY 193 HA2 -0.70 -0.03 0.34 -0.51 4.01 3.12 1poiA1 GLY 193 HA3 -0.81 0.05 0.60 -0.51 4.01 3.34 1poiA1 GLY 194 H -0.37 0.02 0.15 -0.55 8.43 7.69 1poiA1 GLY 194 HA2 -0.32 0.06 0.47 -0.51 4.01 3.71 1poiA1 GLY 194 HA3 -0.53 -0.04 0.34 -0.51 4.01 3.27 1poiA1 LYS 195 H -0.32 0.10 0.20 -0.55 8.42 7.85 1poiA1 LYS 195 HA -0.19 0.26 0.76 -0.75 4.32 4.40 1poiA1 LYS 195 HB2 -0.12 0.02 0.10 -0.04 1.87 1.84 1poiA1 LYS 195 HB3 -0.06 -0.16 0.02 -0.04 1.79 1.55 1poiA1 LYS 195 HG2 -0.07 0.01 0.00 -0.04 1.46 1.36 1poiA1 LYS 195 HG3 -0.10 0.07 -0.07 -0.04 1.46 1.32 1poiA1 LYS 195 HD2 -0.15 -0.17 0.07 -0.04 1.69 1.40 1poiA1 LYS 195 HD3 -0.08 0.02 0.03 -0.04 1.68 1.60 1poiA1 LYS 195 HE2 -0.06 -0.08 0.05 -0.04 2.99 2.86 1poiA1 LYS 195 HE3 -0.12 0.40 -0.09 -0.04 2.99 3.14 1poiA1 PHE 196 H -0.49 0.00 0.02 -0.55 8.34 7.33 1poiA1 PHE 196 HA 0.04 0.04 0.31 -0.75 4.62 4.26 1poiA1 PHE 196 HB2 0.12 0.10 0.13 -0.04 3.15 3.46 1poiA1 PHE 196 HB3 0.29 0.01 0.12 -0.04 3.06 3.44 1poiA1 PHE 196 HD2 0.04 0.04 -0.11 -0.04 7.28 7.21 1poiA1 PHE 196 HE2 -0.15 0.02 -0.07 -0.04 7.38 7.14 1poiA1 PHE 196 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.19 1poiA1 GLN 197 H 0.45 0.19 0.20 -0.55 8.47 8.76 1poiA1 GLN 197 HA 0.16 0.13 0.55 -0.75 4.36 4.45 1poiA1 GLN 197 HB2 -0.35 0.02 0.17 -0.04 2.15 1.94 1poiA1 GLN 197 HB3 0.34 -0.05 0.14 -0.04 2.02 2.42 1poiA1 GLN 197 HG2 -0.37 0.02 -0.31 -0.04 2.40 1.69 1poiA1 GLN 197 HG3 -1.54 0.07 -0.03 -0.04 2.39 0.85 1poiA1 GLN 197 HE21 0.10 0.31 0.04 -0.04 6.97 7.37 1poiA1 GLN 197 HE22 -0.19 0.32 0.19 -0.04 7.69 7.96 1poiA1 ASP 198 H 0.09 0.43 -0.30 -0.55 8.40 8.06 1poiA1 ASP 198 HA -0.10 0.03 0.20 -0.75 4.63 4.00 1poiA1 ASP 198 HB2 0.01 0.14 0.15 -0.04 2.71 2.96 1poiA1 ASP 198 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 1poiA1 VAL 199 H -0.03 0.12 -0.21 -0.55 8.24 7.57 1poiA1 VAL 199 HA -0.04 0.15 0.48 -0.75 4.13 3.97 1poiA1 VAL 199 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 1poiA1 VAL 199 HG13 -0.01 0.04 0.00 -0.04 0.97 0.96 1poiA1 VAL 199 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 1poiA1 ASP 200 H -0.01 0.06 -0.14 -0.55 8.40 7.76 1poiA1 ASP 200 HA 0.04 0.12 0.42 -0.75 4.63 4.46 1poiA1 ASP 200 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1poiA1 ASP 200 HB3 0.07 0.10 -0.14 -0.04 2.70 2.69 1poiA1 ILE 201 H -0.24 0.46 -0.05 -0.55 8.25 7.87 1poiA1 ILE 201 HA -0.15 0.04 0.44 -0.75 4.18 3.76 1poiA1 ILE 201 HB -0.28 0.00 0.05 -0.04 1.89 1.62 1poiA1 ILE 201 HG12 -0.32 0.13 -0.15 -0.04 1.49 1.12 1poiA1 ILE 201 HG13 -0.18 0.10 -0.30 -0.04 1.21 0.78 1poiA1 ILE 201 HG23 -1.29 0.01 0.00 -0.04 0.93 -0.38 1poiA1 ILE 201 HD13 -0.34 -0.02 -0.33 -0.04 0.88 0.14 1poiA1 ALA 202 H -0.08 0.21 -0.67 -0.55 8.40 7.30 1poiA1 ALA 202 HA -0.05 0.10 0.61 -0.75 4.34 4.24 1poiA1 ALA 202 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.29 1poiA1 GLU 203 H -0.04 0.24 -0.19 -0.55 8.60 8.06 1poiA1 GLU 203 HA -0.03 0.10 0.83 -0.75 4.29 4.44 1poiA1 GLU 203 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 1poiA1 GLU 203 HB3 -0.01 0.01 0.28 -0.04 1.99 2.23 1poiA1 GLU 203 HG2 -0.01 0.13 -0.04 -0.04 2.34 2.37 1poiA1 GLU 203 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.35 1poiA1 ALA 204 H -0.02 0.38 0.14 -0.55 8.40 8.35 1poiA1 ALA 204 HA -0.00 0.13 0.37 -0.75 4.34 4.08 1poiA1 ALA 204 HB3 0.04 -0.08 -0.02 -0.04 1.41 1.31 1poiA1 ALA 205 H -0.00 0.16 -0.08 -0.55 8.40 7.93 1poiA1 ALA 205 HA 0.04 0.30 0.30 -0.75 4.34 4.23 1poiA1 ALA 205 HB3 0.04 -0.03 -0.16 -0.04 1.41 1.21 1poiA1 LYS 206 H 0.02 0.35 0.36 -0.55 8.42 8.60 1poiA1 LYS 206 HA -0.14 0.08 0.56 -0.75 4.32 4.07 1poiA1 LYS 206 HB2 -0.06 -0.05 0.17 -0.04 1.87 1.88 1poiA1 LYS 206 HB3 -0.03 0.08 0.29 -0.04 1.79 2.08 1poiA1 LYS 206 HG2 -1.04 -0.01 -0.21 -0.04 1.46 0.17 1poiA1 LYS 206 HG3 -0.30 -0.02 0.08 -0.04 1.46 1.18 1poiA1 LYS 206 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.58 1poiA1 LYS 206 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 1poiA1 LYS 206 HE2 0.08 -0.06 -0.01 -0.04 2.99 2.97 1poiA1 LYS 206 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1poiA1 TYR 207 H 0.10 0.63 0.26 -0.55 8.29 8.74 1poiA1 TYR 207 HA -0.01 0.15 0.86 -0.75 4.56 4.81 1poiA1 TYR 207 HB2 0.11 0.05 0.21 -0.04 3.06 3.39 1poiA1 TYR 207 HB3 0.07 -0.10 0.03 -0.04 2.98 2.95 1poiA1 TYR 207 HD2 0.19 0.00 0.03 -0.04 7.15 7.33 1poiA1 TYR 207 HE2 0.17 -0.05 -0.02 -0.04 6.85 6.90 1poiA1 THR 208 H -0.05 0.16 0.18 -0.55 8.28 8.02 1poiA1 THR 208 HA -0.01 0.16 1.20 -0.75 4.39 4.98 1poiA1 THR 208 HB -0.06 0.13 0.31 -0.04 4.32 4.66 1poiA1 THR 208 HG23 -0.06 -0.06 -0.20 -0.04 1.22 0.86 1poiA1 ILE 209 H -0.04 0.82 0.40 -0.55 8.25 8.89 1poiA1 ILE 209 HA -0.11 0.15 1.11 -0.75 4.18 4.57 1poiA1 ILE 209 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1poiA1 ILE 209 HG12 -0.05 0.00 -0.14 -0.04 1.49 1.26 1poiA1 ILE 209 HG13 -0.06 -0.03 -0.34 -0.04 1.21 0.75 1poiA1 ILE 209 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.65 1poiA1 ILE 209 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.66 1poiA1 VAL 210 H -0.07 0.88 0.32 -0.55 8.24 8.81 1poiA1 VAL 210 HA -0.06 0.26 1.14 -0.75 4.13 4.71 1poiA1 VAL 210 HB -0.07 0.05 -0.13 -0.04 2.12 1.92 1poiA1 VAL 210 HG13 -0.07 0.02 0.02 -0.04 0.97 0.90 1poiA1 VAL 210 HG23 -0.11 -0.02 -0.24 -0.04 0.95 0.54 1poiA1 THR 211 H -0.03 0.53 0.28 -0.55 8.28 8.51 1poiA1 THR 211 HA -0.03 0.19 0.94 -0.75 4.39 4.74 1poiA1 THR 211 HB 0.12 -0.00 0.02 -0.04 4.32 4.42 1poiA1 THR 211 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1poiA1 CYS 212 H -0.06 0.66 0.29 -0.55 8.50 8.85 1poiA1 CYS 212 HA -0.46 0.38 0.93 -0.75 4.58 4.68 1poiA1 CYS 212 HB2 -0.19 -0.02 -0.29 -0.04 2.97 2.44 1poiA1 CYS 212 HB3 -0.16 0.02 -0.43 -0.04 2.97 2.35 1poiA1 GLU 213 H -0.26 0.46 0.26 -0.55 8.60 8.51 1poiA1 GLU 213 HA 0.02 -0.08 0.31 -0.75 4.29 3.78 1poiA1 GLU 213 HB2 -0.20 0.31 0.24 -0.04 2.09 2.41 1poiA1 GLU 213 HB3 -0.08 -0.06 0.07 -0.04 1.99 1.88 1poiA1 GLU 213 HG2 -0.08 0.11 0.06 -0.04 2.34 2.40 1poiA1 GLU 213 HG3 -0.17 0.03 0.06 -0.04 2.34 2.21 1poiA1 GLU 214 H -0.12 0.34 -0.02 -0.55 8.60 8.26 1poiA1 GLU 214 HA -0.01 0.10 0.39 -0.75 4.29 4.00 1poiA1 GLU 214 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1poiA1 GLU 214 HB3 -0.00 0.09 0.07 -0.04 1.99 2.10 1poiA1 GLU 214 HG2 -0.08 0.10 -0.01 -0.04 2.34 2.32 1poiA1 GLU 214 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.17 1poiA1 ILE 215 H -0.00 0.23 0.13 -0.55 8.25 8.06 1poiA1 ILE 215 HA -0.02 0.37 0.94 -0.75 4.18 4.72 1poiA1 ILE 215 HB 0.00 -0.04 0.06 -0.04 1.89 1.87 1poiA1 ILE 215 HG12 -0.02 0.09 -0.31 -0.04 1.49 1.20 1poiA1 ILE 215 HG13 -0.02 -0.10 -0.38 -0.04 1.21 0.67 1poiA1 ILE 215 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 1poiA1 ILE 215 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 1poiA1 ILE 216 H -0.00 0.57 0.29 -0.55 8.25 8.56 1poiA1 ILE 216 HA 0.01 0.18 0.94 -0.75 4.18 4.55 1poiA1 ILE 216 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1poiA1 ILE 216 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.34 1poiA1 ILE 216 HG13 0.01 0.02 -0.12 -0.04 1.21 1.08 1poiA1 ILE 216 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 1poiA1 ILE 216 HD13 0.05 0.00 -0.19 -0.04 0.88 0.70 1poiA1 SER 217 H 0.01 0.12 0.14 -0.55 8.46 8.19 1poiA1 SER 217 HA 0.01 0.13 0.44 -0.75 4.49 4.31 1poiA1 SER 217 HB2 0.01 -0.01 0.16 -0.04 3.95 4.06 1poiA1 SER 217 HB3 0.01 0.13 0.16 -0.04 3.93 4.19 1poiA1 ASP 219 H 0.00 0.18 0.22 -0.55 8.40 8.26 1poiA1 ASP 219 HA 0.00 0.10 0.40 -0.75 4.63 4.37 1poiA1 ASP 219 HB2 0.00 -0.01 0.15 -0.04 2.71 2.81 1poiA1 ASP 219 HB3 0.00 0.09 0.01 -0.04 2.70 2.76 1poiA1 GLU 220 H 0.00 0.05 -0.05 -0.55 8.60 8.06 1poiA1 GLU 220 HA 0.00 0.13 0.32 -0.75 4.29 3.99 1poiA1 GLU 220 HB2 0.00 0.05 0.09 -0.04 2.09 2.20 1poiA1 GLU 220 HB3 0.00 -0.08 0.09 -0.04 1.99 1.96 1poiA1 GLU 220 HG2 0.00 0.00 -0.23 -0.04 2.34 2.08 1poiA1 GLU 220 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 1poiA1 GLU 221 H 0.01 -0.02 -0.43 -0.55 8.60 7.61 1poiA1 GLU 221 HA 0.01 0.08 0.29 -0.75 4.29 3.91 1poiA1 GLU 221 HB2 0.01 -0.06 0.05 -0.04 2.09 2.06 1poiA1 GLU 221 HB3 0.01 0.11 0.02 -0.04 1.99 2.09 1poiA1 GLU 221 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1poiA1 GLU 221 HG3 0.02 0.05 -0.31 -0.04 2.34 2.07 1poiA1 ILE 222 H 0.01 0.47 -0.14 -0.55 8.25 8.04 1poiA1 ILE 222 HA 0.02 0.05 0.31 -0.75 4.18 3.82 1poiA1 ILE 222 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 1poiA1 ILE 222 HG12 0.01 0.01 -0.14 -0.04 1.49 1.33 1poiA1 ILE 222 HG13 0.03 -0.00 -0.08 -0.04 1.21 1.12 1poiA1 ILE 222 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 1poiA1 ILE 222 HD13 0.01 -0.02 -0.31 -0.04 0.88 0.52 1poiA1 ARG 223 H 0.01 0.29 -0.64 -0.55 8.46 7.56 1poiA1 ARG 223 HA 0.00 0.15 0.69 -0.75 4.34 4.42 1poiA1 ARG 223 HB2 0.00 0.15 0.03 -0.04 1.90 2.04 1poiA1 ARG 223 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 1poiA1 ARG 223 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.57 1poiA1 ARG 223 HG3 0.00 -0.08 -0.23 -0.04 1.67 1.32 1poiA1 ARG 223 HD2 0.00 0.09 -0.15 -0.04 3.22 3.12 1poiA1 ARG 223 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1poiA1 ARG 224 H 0.00 0.33 -0.13 -0.55 8.46 8.11 1poiA1 ARG 224 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1poiA1 ARG 224 HB2 0.00 0.30 0.19 -0.04 1.90 2.35 1poiA1 ARG 224 HB3 -0.00 -0.04 -0.06 -0.04 1.80 1.66 1poiA1 ARG 224 HG2 0.00 -0.06 0.02 -0.04 1.67 1.60 1poiA1 ARG 224 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 1poiA1 ARG 224 HD2 0.00 0.02 0.02 -0.04 3.22 3.21 1poiA1 ARG 224 HD3 0.00 0.00 -0.07 -0.04 3.22 3.12 1poiA1 ASP 225 H 0.00 0.15 -0.67 -0.55 8.40 7.33 1poiA1 ASP 225 HA -0.01 0.18 0.64 -0.75 4.63 4.68 1poiA1 ASP 225 HB2 -0.01 0.07 -0.11 -0.04 2.71 2.62 1poiA1 ASP 225 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.68 1poiA1 PRO 226 HA -0.00 0.08 0.29 -0.51 4.44 4.30 1poiA1 PRO 226 HB2 -0.01 0.00 0.01 -0.04 2.28 2.25 1poiA1 PRO 226 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1poiA1 PRO 226 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 1poiA1 PRO 226 HG3 -0.00 0.15 0.11 -0.04 2.03 2.24 1poiA1 PRO 226 HD2 -0.01 0.03 0.09 -0.04 3.68 3.75 1poiA1 PRO 226 HD3 -0.01 0.31 -0.12 -0.04 3.65 3.79 1poiA1 THR 227 H -0.01 0.05 -0.48 -0.55 8.28 7.29 1poiA1 THR 227 HA -0.01 0.11 0.27 -0.75 4.39 4.00 1poiA1 THR 227 HB -0.02 0.01 0.06 -0.04 4.32 4.32 1poiA1 THR 227 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 1poiA1 LYS 228 H -0.00 0.44 -0.21 -0.55 8.42 8.10 1poiA1 LYS 228 HA 0.00 0.13 0.61 -0.75 4.32 4.31 1poiA1 LYS 228 HB2 0.02 0.11 0.02 -0.04 1.87 1.98 1poiA1 LYS 228 HB3 0.06 -0.08 0.03 -0.04 1.79 1.75 1poiA1 LYS 228 HG2 -0.05 -0.04 -0.04 -0.04 1.46 1.30 1poiA1 LYS 228 HG3 -0.03 -0.05 -0.13 -0.04 1.46 1.21 1poiA1 LYS 228 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 1poiA1 LYS 228 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1poiA1 LYS 228 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1poiA1 LYS 228 HE3 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1poiA1 ASN 229 H 0.01 0.37 -0.21 -0.55 8.53 8.15 1poiA1 ASN 229 HA 0.02 0.02 0.60 -0.75 4.76 4.64 1poiA1 ASN 229 HB2 -0.00 0.08 0.05 -0.04 2.88 2.96 1poiA1 ASN 229 HB3 -0.00 -0.04 -0.03 -0.04 2.79 2.68 1poiA1 ASN 229 HD21 0.01 0.50 0.03 -0.04 7.03 7.52 1poiA1 ASN 229 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.59 1poiA1 ASP 230 H -0.01 0.58 0.44 -0.55 8.40 8.87 1poiA1 ASP 230 HA -0.02 0.24 0.99 -0.75 4.63 5.09 1poiA1 ASP 230 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.67 1poiA1 ASP 230 HB3 -0.03 -0.06 0.07 -0.04 2.70 2.64 1poiA1 ILE 231 H -0.02 0.25 0.22 -0.55 8.25 8.14 1poiA1 ILE 231 HA -0.02 0.24 0.65 -0.75 4.18 4.29 1poiA1 ILE 231 HB -0.04 -0.14 0.04 -0.04 1.89 1.71 1poiA1 ILE 231 HG12 -0.03 0.12 -0.02 -0.04 1.49 1.51 1poiA1 ILE 231 HG13 -0.04 -0.11 -0.80 -0.04 1.21 0.22 1poiA1 ILE 231 HG23 -0.03 0.08 -0.10 -0.04 0.93 0.83 1poiA1 ILE 231 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.58 1poiA1 PRO 232 HA -0.01 0.01 0.52 -0.51 4.44 4.45 1poiA1 PRO 232 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.12 1poiA1 PRO 232 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 1poiA1 PRO 232 HG2 -0.02 0.11 0.04 -0.04 2.03 2.12 1poiA1 PRO 232 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 1poiA1 PRO 232 HD2 -0.02 0.17 0.18 -0.04 3.68 3.96 1poiA1 PRO 232 HD3 -0.02 0.21 0.15 -0.04 3.65 3.95 1poiA1 GLY 233 H -0.01 0.06 0.05 -0.55 8.43 7.97 1poiA1 GLY 233 HA2 -0.02 0.00 -0.09 -0.51 4.01 3.39 1poiA1 GLY 233 HA3 -0.01 0.09 0.27 -0.51 4.01 3.84 1poiA1 MET 234 H -0.01 -0.05 -0.24 -0.55 8.47 7.61 1poiA1 MET 234 HA -0.01 0.05 0.31 -0.75 4.52 4.11 1poiA1 MET 234 HB2 -0.02 -0.01 -0.00 -0.04 2.15 2.08 1poiA1 MET 234 HB3 -0.02 0.08 -0.01 -0.04 2.03 2.04 1poiA1 MET 234 HG2 -0.01 0.03 0.02 -0.04 2.63 2.62 1poiA1 MET 234 HG3 -0.01 -0.02 0.05 -0.04 2.56 2.54 1poiA1 MET 234 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.06 1poiA1 CYS 235 H -0.03 0.26 -0.28 -0.55 8.50 7.91 1poiA1 CYS 235 HA -0.04 0.14 0.53 -0.75 4.58 4.46 1poiA1 CYS 235 HB2 -0.03 -0.07 0.00 -0.04 2.97 2.83 1poiA1 CYS 235 HB3 -0.04 0.44 0.24 -0.04 2.97 3.57 1poiA1 VAL 236 H -0.04 0.70 -0.24 -0.55 8.24 8.11 1poiA1 VAL 236 HA -0.07 0.08 0.92 -0.75 4.13 4.30 1poiA1 VAL 236 HB -0.04 0.08 0.11 -0.04 2.12 2.23 1poiA1 VAL 236 HG13 -0.06 -0.05 -0.31 -0.04 0.97 0.50 1poiA1 VAL 236 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.63 1poiA1 ASP 237 H -0.15 0.39 0.33 -0.55 8.40 8.43 1poiA1 ASP 237 HA -0.09 0.21 0.88 -0.75 4.63 4.87 1poiA1 ASP 237 HB2 -0.57 0.00 0.17 -0.04 2.71 2.27 1poiA1 ASP 237 HB3 -0.56 -0.04 0.00 -0.04 2.70 2.06 1poiA1 ALA 238 H -0.25 0.39 0.32 -0.55 8.40 8.32 1poiA1 ALA 238 HA -0.04 0.34 0.99 -0.75 4.34 4.88 1poiA1 ALA 238 HB3 -0.05 -0.03 0.02 -0.04 1.41 1.30 1poiA1 VAL 239 H -0.02 0.91 0.25 -0.55 8.24 8.83 1poiA1 VAL 239 HA -0.05 0.23 0.90 -0.75 4.13 4.46 1poiA1 VAL 239 HB -0.02 -0.04 -0.16 -0.04 2.12 1.86 1poiA1 VAL 239 HG13 -0.03 -0.03 -0.34 -0.04 0.97 0.53 1poiA1 VAL 239 HG23 -0.04 0.05 -0.19 -0.04 0.95 0.73 1poiA1 VAL 240 H -0.03 0.67 0.26 -0.55 8.24 8.59 1poiA1 VAL 240 HA -0.00 0.21 1.00 -0.75 4.13 4.58 1poiA1 VAL 240 HB -0.02 -0.07 0.02 -0.04 2.12 2.00 1poiA1 VAL 240 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1poiA1 VAL 240 HG23 0.00 0.10 -0.34 -0.04 0.95 0.67 1poiA1 LEU 241 H 0.00 0.15 0.06 -0.55 8.37 8.03 1poiA1 LEU 241 HA -0.01 0.19 0.48 -0.75 4.35 4.26 1poiA1 LEU 241 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1poiA1 LEU 241 HB3 0.02 -0.05 0.16 -0.04 1.64 1.74 1poiA1 LEU 241 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 1poiA1 LEU 241 HD13 0.00 0.07 -0.20 -0.04 0.93 0.77 1poiA1 LEU 241 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1poiA1 ALA 242 H 0.03 0.73 0.20 -0.55 8.40 8.82 1poiA1 ALA 242 HA 0.06 0.15 0.70 -0.75 4.34 4.49 1poiA1 ALA 242 HB3 -0.16 -0.02 -0.03 -0.04 1.41 1.15 1poiA1 PRO 243 HA 0.06 0.01 0.53 -0.51 4.44 4.53 1poiA1 PRO 243 HB2 0.24 -0.01 0.06 -0.04 2.28 2.53 1poiA1 PRO 243 HB3 0.15 0.06 0.07 -0.04 2.02 2.25 1poiA1 PRO 243 HG2 0.10 0.02 0.05 -0.04 2.03 2.16 1poiA1 PRO 243 HG3 0.07 0.24 0.12 -0.04 2.03 2.42 1poiA1 PRO 243 HD2 0.17 0.07 0.07 -0.04 3.68 3.95 1poiA1 PRO 243 HD3 0.08 0.12 -0.25 -0.04 3.65 3.56 1poiA1 TYR 244 H -0.08 0.16 0.20 -0.55 8.29 8.02 1poiA1 TYR 244 HA -0.15 0.03 0.32 -0.75 4.56 4.00 1poiA1 TYR 244 HB2 -0.08 0.22 0.11 -0.04 3.06 3.27 1poiA1 TYR 244 HB3 -0.30 -0.04 0.20 -0.04 2.98 2.80 1poiA1 TYR 244 HD2 -0.58 0.01 -0.23 -0.04 7.15 6.31 1poiA1 TYR 244 HE2 -0.09 0.06 -0.08 -0.04 6.85 6.70 1poiA1 GLY 245 H 0.06 0.40 -0.29 -0.55 8.43 8.06 1poiA1 GLY 245 HA2 -0.23 0.05 0.22 -0.51 4.01 3.54 1poiA1 GLY 245 HA3 -0.34 0.10 0.21 -0.51 4.01 3.47 1poiA1 ALA 246 H -0.06 0.01 -0.68 -0.55 8.40 7.13 1poiA1 ALA 246 HA -0.09 0.28 0.83 -0.75 4.34 4.61 1poiA1 ALA 246 HB3 0.07 -0.04 -0.07 -0.04 1.41 1.33 1poiA1 HIS 247 H 0.12 0.56 -0.12 -0.55 8.41 8.43 1poiA1 HIS 247 HA -0.07 0.01 0.38 -0.75 4.63 4.20 1poiA1 HIS 247 HB2 -0.13 -0.02 0.14 -0.04 3.26 3.22 1poiA1 HIS 247 HB3 -0.01 0.08 0.09 -0.04 3.20 3.32 1poiA1 HIS 247 HD2 -0.22 0.05 -0.01 -0.04 6.97 6.74 1poiA1 HIS 247 HE1 -1.23 -0.04 -0.03 -0.04 7.75 6.41 1poiA1 PRO 248 HA -1.35 0.07 0.36 -0.51 4.44 3.02 1poiA1 PRO 248 HB2 -0.44 -0.05 0.20 -0.04 2.28 1.94 1poiA1 PRO 248 HB3 -1.16 0.04 0.13 -0.04 2.02 0.99 1poiA1 PRO 248 HG2 -0.56 -0.00 -0.10 -0.04 2.03 1.33 1poiA1 PRO 248 HG3 -0.53 -0.02 0.01 -0.04 2.03 1.45 1poiA1 PRO 248 HD2 -1.72 0.11 0.17 -0.04 3.68 2.21 1poiA1 PRO 248 HD3 -0.93 0.10 0.21 -0.04 3.65 2.98 1poiA1 SER 249 H -0.09 0.83 0.29 -0.55 8.46 8.95 1poiA1 SER 249 HA 0.09 0.13 0.97 -0.75 4.49 4.93 1poiA1 SER 249 HB2 0.13 -0.03 -0.50 -0.04 3.95 3.51 1poiA1 SER 249 HB3 0.18 -0.07 -0.02 -0.04 3.93 3.97 1poiA1 GLN 250 H 0.12 0.58 0.39 -0.55 8.47 9.02 1poiA1 GLN 250 HA 0.03 0.20 0.23 -0.75 4.36 4.06 1poiA1 GLN 250 HB2 0.03 -0.11 0.15 -0.04 2.15 2.17 1poiA1 GLN 250 HB3 -0.07 0.02 0.19 -0.04 2.02 2.13 1poiA1 GLN 250 HG2 -0.35 -0.21 0.20 -0.04 2.40 2.01 1poiA1 GLN 250 HG3 0.03 0.26 0.28 -0.04 2.39 2.91 1poiA1 GLN 250 HE21 -0.28 0.05 0.07 -0.04 6.97 6.76 1poiA1 GLN 250 HE22 -0.42 -0.05 0.14 -0.04 7.69 7.33 1poiA1 CYS 251 H -0.21 0.48 0.01 -0.55 8.50 8.23 1poiA1 CYS 251 HA -0.06 0.05 0.56 -0.75 4.58 4.38 1poiA1 CYS 251 HB2 -0.29 0.13 -0.13 -0.04 2.97 2.65 1poiA1 CYS 251 HB3 -1.43 -0.04 0.06 -0.04 2.97 1.51 1poiA1 TYR 252 H 0.14 0.14 0.09 -0.55 8.29 8.11 1poiA1 TYR 252 HA 0.01 0.01 0.49 -0.75 4.56 4.31 1poiA1 TYR 252 HB2 0.04 -0.02 0.15 -0.04 3.06 3.19 1poiA1 TYR 252 HB3 0.08 0.18 0.05 -0.04 2.98 3.24 1poiA1 TYR 252 HD2 0.17 -0.01 -0.18 -0.04 7.15 7.09 1poiA1 TYR 252 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1poiA1 GLY 253 H -0.41 0.18 0.17 -0.55 8.43 7.83 1poiA1 GLY 253 HA2 -0.17 -0.02 0.33 -0.51 4.01 3.64 1poiA1 GLY 253 HA3 0.22 0.09 0.42 -0.51 4.01 4.22 1poiA1 LEU 254 H -0.08 0.38 -0.27 -0.55 8.37 7.85 1poiA1 LEU 254 HA 0.10 0.22 1.11 -0.75 4.35 5.02 1poiA1 LEU 254 HB2 -0.35 0.12 0.10 -0.04 1.64 1.47 1poiA1 LEU 254 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 1poiA1 LEU 254 HG 0.05 0.04 -0.29 -0.04 1.64 1.40 1poiA1 LEU 254 HD13 -0.30 -0.03 0.01 -0.04 0.93 0.57 1poiA1 LEU 254 HD23 0.15 0.03 0.06 -0.04 0.89 1.09 1poiA1 TYR 255 H -0.35 0.45 0.24 -0.55 8.29 8.07 1poiA1 TYR 255 HA 0.07 0.14 0.59 -0.75 4.56 4.60 1poiA1 TYR 255 HB2 0.13 0.12 -0.10 -0.04 3.06 3.18 1poiA1 TYR 255 HB3 0.15 0.09 -0.24 -0.04 2.98 2.95 1poiA1 TYR 255 HD2 -0.08 0.13 -0.33 -0.04 7.15 6.83 1poiA1 TYR 255 HE2 -0.13 0.09 -0.11 -0.04 6.85 6.66 1poiA1 ASP 256 H 0.18 0.86 0.21 -0.55 8.40 9.10 1poiA1 ASP 256 HA -0.06 -0.04 0.68 -0.75 4.63 4.45 1poiA1 ASP 256 HB2 0.12 0.04 0.03 -0.04 2.71 2.86 1poiA1 ASP 256 HB3 0.08 0.15 0.08 -0.04 2.70 2.97 1poiA1 TYR 257 H -0.47 0.03 0.17 -0.55 8.29 7.47 1poiA1 TYR 257 HA -0.00 0.18 0.22 -0.75 4.56 4.20 1poiA1 TYR 257 HB2 -0.04 0.02 0.06 -0.04 3.06 3.06 1poiA1 TYR 257 HB3 0.00 0.00 0.26 -0.04 2.98 3.20 1poiA1 TYR 257 HD2 0.02 0.01 0.08 -0.04 7.15 7.22 1poiA1 TYR 257 HE2 0.01 0.01 0.04 -0.04 6.85 6.87 1poiA1 ASP 258 H -0.09 0.45 0.20 -0.55 8.40 8.41 1poiA1 ASP 258 HA 0.03 0.19 0.72 -0.75 4.63 4.82 1poiA1 ASP 258 HB2 -0.31 0.11 0.13 -0.04 2.71 2.61 1poiA1 ASP 258 HB3 -0.39 -0.09 0.33 -0.04 2.70 2.50 1poiA1 ASN 259 H 0.07 0.37 -0.01 -0.55 8.53 8.42 1poiA1 ASN 259 HA -0.08 -0.00 0.31 -0.75 4.76 4.24 1poiA1 ASN 259 HB2 0.02 0.08 0.09 -0.04 2.88 3.03 1poiA1 ASN 259 HB3 -0.00 0.05 -0.14 -0.04 2.79 2.65 1poiA1 ASN 259 HD21 -0.49 0.01 -0.04 -0.04 7.03 6.48 1poiA1 ASN 259 HD22 -0.53 -0.02 -0.06 -0.04 7.74 7.09 1poiA1 PRO 260 HA 0.02 0.12 0.57 -0.51 4.44 4.63 1poiA1 PRO 260 HB2 0.06 0.00 0.08 -0.04 2.28 2.38 1poiA1 PRO 260 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1poiA1 PRO 260 HG2 0.04 0.10 0.04 -0.04 2.03 2.18 1poiA1 PRO 260 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 1poiA1 PRO 260 HD2 0.05 0.07 -0.04 -0.04 3.68 3.72 1poiA1 PRO 260 HD3 0.04 0.11 0.07 -0.04 3.65 3.83 1poiA1 PHE 261 H 0.15 0.19 -0.15 -0.55 8.34 7.99 1poiA1 PHE 261 HA -0.07 0.05 0.34 -0.75 4.62 4.19 1poiA1 PHE 261 HB2 -0.07 0.02 0.13 -0.04 3.15 3.19 1poiA1 PHE 261 HB3 -0.15 0.15 0.21 -0.04 3.06 3.22 1poiA1 PHE 261 HD2 -0.20 0.00 -0.22 -0.04 7.28 6.83 1poiA1 PHE 261 HE2 -0.71 0.02 -0.06 -0.04 7.38 6.59 1poiA1 PHE 261 HZ -0.32 0.05 -0.06 -0.04 7.32 6.94 1poiA1 LEU 262 H 0.10 0.56 -0.02 -0.55 8.37 8.47 1poiA1 LEU 262 HA 0.14 -0.02 0.34 -0.75 4.35 4.05 1poiA1 LEU 262 HB2 -0.04 0.10 0.02 -0.04 1.64 1.68 1poiA1 LEU 262 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.54 1poiA1 LEU 262 HG -0.08 0.15 0.01 -0.04 1.64 1.68 1poiA1 LEU 262 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 1poiA1 LEU 262 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 1poiA1 LYS 263 H 0.02 0.42 -0.64 -0.55 8.42 7.66 1poiA1 LYS 263 HA 0.00 0.02 0.61 -0.75 4.32 4.20 1poiA1 LYS 263 HB2 -0.00 0.19 0.22 -0.04 1.87 2.24 1poiA1 LYS 263 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.72 1poiA1 LYS 263 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.32 1poiA1 LYS 263 HG3 -0.01 0.39 0.12 -0.04 1.46 1.91 1poiA1 LYS 263 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1poiA1 LYS 263 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1poiA1 LYS 263 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1poiA1 LYS 263 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1poiA1 VAL 264 H -0.05 0.50 0.02 -0.55 8.24 8.15 1poiA1 VAL 264 HA -0.05 0.03 0.42 -0.75 4.13 3.78 1poiA1 VAL 264 HB -0.29 0.10 0.25 -0.04 2.12 2.14 1poiA1 VAL 264 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1poiA1 VAL 264 HG23 -0.10 0.06 0.01 -0.04 0.95 0.88 1poiA1 TYR 265 H -0.06 0.54 -0.03 -0.55 8.29 8.19 1poiA1 TYR 265 HA -0.45 -0.01 0.27 -0.75 4.56 3.61 1poiA1 TYR 265 HB2 -0.24 0.05 0.06 -0.04 3.06 2.89 1poiA1 TYR 265 HB3 -0.08 0.09 0.06 -0.04 2.98 3.00 1poiA1 TYR 265 HD2 -0.51 0.05 -0.14 -0.04 7.15 6.51 1poiA1 TYR 265 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1poiA1 ASP 266 H 0.03 0.37 -0.52 -0.55 8.40 7.73 1poiA1 ASP 266 HA 0.01 -0.12 0.26 -0.75 4.63 4.03 1poiA1 ASP 266 HB2 0.04 -0.06 0.01 -0.04 2.71 2.65 1poiA1 ASP 266 HB3 0.00 0.22 0.14 -0.04 2.70 3.02 1poiA1 LYS 267 H -0.06 0.49 -0.18 -0.55 8.42 8.11 1poiA1 LYS 267 HA -0.04 0.09 0.69 -0.75 4.32 4.31 1poiA1 LYS 267 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.81 1poiA1 LYS 267 HB3 -0.02 0.01 0.08 -0.04 1.79 1.81 1poiA1 LYS 267 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.47 1poiA1 LYS 267 HG3 -0.05 0.27 0.28 -0.04 1.46 1.92 1poiA1 LYS 267 HD2 -0.01 -0.03 -0.24 -0.04 1.69 1.37 1poiA1 LYS 267 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1poiA1 LYS 267 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1poiA1 LYS 267 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1poiA1 VAL 268 H -0.13 0.70 0.06 -0.55 8.24 8.33 1poiA1 VAL 268 HA -0.03 -0.00 0.36 -0.75 4.13 3.71 1poiA1 VAL 268 HB -0.37 0.02 0.05 -0.04 2.12 1.78 1poiA1 VAL 268 HG13 -0.12 0.00 -0.33 -0.04 0.97 0.48 1poiA1 VAL 268 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1poiA1 SER 269 H -0.38 0.67 -0.19 -0.55 8.46 8.02 1poiA1 SER 269 HA 0.05 0.03 0.27 -0.75 4.49 4.09 1poiA1 SER 269 HB2 -0.20 -0.22 0.13 -0.04 3.95 3.62 1poiA1 SER 269 HB3 -0.77 0.01 0.06 -0.04 3.93 3.19 1poiA1 LYS 270 H -0.04 0.55 -0.78 -0.55 8.42 7.59 1poiA1 LYS 270 HA -0.01 0.05 0.65 -0.75 4.32 4.26 1poiA1 LYS 270 HB2 -0.00 0.05 0.05 -0.04 1.87 1.92 1poiA1 LYS 270 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 1poiA1 LYS 270 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1poiA1 LYS 270 HG3 -0.03 0.19 0.17 -0.04 1.46 1.75 1poiA1 LYS 270 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.69 1poiA1 LYS 270 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 1poiA1 LYS 270 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1poiA1 LYS 270 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.93 1poiA1 THR 271 H 0.04 0.41 -0.07 -0.55 8.28 8.11 1poiA1 THR 271 HA 0.04 0.20 0.54 -0.75 4.39 4.42 1poiA1 THR 271 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 1poiA1 THR 271 HG23 0.02 0.05 -0.15 -0.04 1.22 1.10 1poiA1 GLN 272 H 0.09 0.26 0.11 -0.55 8.47 8.38 1poiA1 GLN 272 HA 0.22 0.10 0.33 -0.75 4.36 4.26 1poiA1 GLN 272 HB2 0.12 0.06 0.14 -0.04 2.15 2.42 1poiA1 GLN 272 HB3 0.11 -0.00 0.07 -0.04 2.02 2.15 1poiA1 GLN 272 HG2 0.16 0.07 0.02 -0.04 2.40 2.60 1poiA1 GLN 272 HG3 0.22 -0.03 -0.03 -0.04 2.39 2.52 1poiA1 GLN 272 HE21 0.33 0.25 0.06 -0.04 6.97 7.56 1poiA1 GLN 272 HE22 0.39 -0.06 0.04 -0.04 7.69 8.03 1poiA1 GLU 273 H 0.10 0.08 -0.21 -0.55 8.60 8.02 1poiA1 GLU 273 HA 0.11 0.14 0.41 -0.75 4.29 4.20 1poiA1 GLU 273 HB2 0.06 -0.07 0.06 -0.04 2.09 2.10 1poiA1 GLU 273 HB3 0.06 0.07 -0.05 -0.04 1.99 2.02 1poiA1 GLU 273 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1poiA1 GLU 273 HG3 0.05 -0.04 0.05 -0.04 2.34 2.35 1poiA1 ASP 274 H 0.09 0.09 -0.09 -0.55 8.40 7.95 1poiA1 ASP 274 HA 0.08 0.04 0.42 -0.75 4.63 4.42 1poiA1 ASP 274 HB2 0.07 0.20 0.29 -0.04 2.71 3.22 1poiA1 ASP 274 HB3 0.05 -0.06 0.14 -0.04 2.70 2.79 1poiA1 PHE 275 H 0.24 0.56 -0.23 -0.55 8.34 8.35 1poiA1 PHE 275 HA 0.02 -0.04 0.18 -0.75 4.62 4.02 1poiA1 PHE 275 HB2 -0.01 0.04 -0.04 -0.04 3.15 3.09 1poiA1 PHE 275 HB3 0.09 0.07 0.12 -0.04 3.06 3.30 1poiA1 PHE 275 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 1poiA1 PHE 275 HE2 0.16 0.02 -0.20 -0.04 7.38 7.32 1poiA1 PHE 275 HZ 0.12 0.06 -0.03 -0.04 7.32 7.43 1poiA1 ASP 276 H 0.28 0.76 -0.01 -0.55 8.40 8.89 1poiA1 ASP 276 HA 0.10 0.01 0.38 -0.75 4.63 4.36 1poiA1 ASP 276 HB2 0.15 0.05 0.17 -0.04 2.71 3.03 1poiA1 ASP 276 HB3 0.12 -0.03 0.02 -0.04 2.70 2.77 1poiA1 ALA 277 H 0.11 0.50 -0.35 -0.55 8.40 8.11 1poiA1 ALA 277 HA 0.05 0.02 0.41 -0.75 4.34 4.07 1poiA1 ALA 277 HB3 0.07 0.05 0.11 -0.04 1.41 1.59 1poiA1 PHE 278 H 0.18 0.59 -0.09 -0.55 8.34 8.46 1poiA1 PHE 278 HA 0.13 -0.02 0.38 -0.75 4.62 4.36 1poiA1 PHE 278 HB2 0.01 -0.02 0.09 -0.04 3.15 3.19 1poiA1 PHE 278 HB3 -0.15 0.24 0.21 -0.04 3.06 3.32 1poiA1 PHE 278 HD2 -0.05 0.05 -0.13 -0.04 7.28 7.11 1poiA1 PHE 278 HE2 -0.22 -0.00 -0.09 -0.04 7.38 7.03 1poiA1 PHE 278 HZ 0.15 0.00 -0.08 -0.04 7.32 7.35 1poiA1 CYS 279 H 0.03 0.69 -0.07 -0.55 8.50 8.59 1poiA1 CYS 279 HA -0.20 -0.05 0.41 -0.75 4.58 3.99 1poiA1 CYS 279 HB2 0.08 0.13 0.10 -0.04 2.97 3.23 1poiA1 CYS 279 HB3 -0.06 -0.03 -0.02 -0.04 2.97 2.82 1poiA1 LYS 280 H 0.08 0.63 -0.20 -0.55 8.42 8.37 1poiA1 LYS 280 HA 0.30 -0.04 0.42 -0.75 4.32 4.25 1poiA1 LYS 280 HB2 0.08 0.04 0.12 -0.04 1.87 2.07 1poiA1 LYS 280 HB3 0.02 0.11 0.14 -0.04 1.79 2.02 1poiA1 LYS 280 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.21 1poiA1 LYS 280 HG3 0.06 -0.03 0.03 -0.04 1.46 1.49 1poiA1 LYS 280 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1poiA1 LYS 280 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1poiA1 LYS 280 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1poiA1 LYS 280 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 1poiA1 GLU 281 H -0.13 0.41 -0.26 -0.55 8.60 8.08 1poiA1 GLU 281 HA -0.23 0.06 0.47 -0.75 4.29 3.83 1poiA1 GLU 281 HB2 -0.22 -0.01 0.06 -0.04 2.09 1.88 1poiA1 GLU 281 HB3 -0.35 0.09 0.17 -0.04 1.99 1.85 1poiA1 GLU 281 HG2 -1.18 0.02 -0.37 -0.04 2.34 0.77 1poiA1 GLU 281 HG3 -0.47 -0.02 -0.04 -0.04 2.34 1.76 1poiA1 TRP 282 H -0.31 0.54 0.07 -0.55 7.97 7.72 1poiA1 TRP 282 HA -0.05 0.12 0.61 -0.75 4.62 4.54 1poiA1 TRP 282 HB2 -0.74 0.03 0.05 -0.04 3.23 2.52 1poiA1 TRP 282 HB3 0.17 -0.04 -0.02 -0.04 3.23 3.30 1poiA1 TRP 282 HD1 -1.28 0.09 0.04 -0.04 7.22 6.04 1poiA1 TRP 282 HE1 -0.16 -0.03 -0.03 -0.04 10.20 9.93 1poiA1 TRP 282 HE3 0.26 0.01 0.02 -0.04 7.59 7.83 1poiA1 TRP 282 HZ2 -0.08 -0.02 -0.05 -0.04 7.44 7.25 1poiA1 TRP 282 HZ3 -0.30 0.04 -0.03 -0.04 7.13 6.80 1poiA1 TRP 282 HH2 -0.06 0.05 -0.12 -0.04 7.19 7.02 1poiA1 VAL 283 H -0.32 0.48 -0.05 -0.55 8.24 7.80 1poiA1 VAL 283 HA -0.52 0.16 0.89 -0.75 4.13 3.91 1poiA1 VAL 283 HB -1.15 0.02 0.20 -0.04 2.12 1.15 1poiA1 VAL 283 HG13 -0.91 0.00 -0.09 -0.04 0.97 -0.07 1poiA1 VAL 283 HG23 -1.18 -0.03 -0.06 -0.04 0.95 -0.36 1poiA1 PHE 284 H -0.58 0.31 0.10 -0.55 8.34 7.62 1poiA1 PHE 284 HA -0.06 0.10 0.27 -0.75 4.62 4.17 1poiA1 PHE 284 HB2 -0.07 -0.00 0.11 -0.04 3.15 3.15 1poiA1 PHE 284 HB3 -0.04 0.01 0.05 -0.04 3.06 3.03 1poiA1 PHE 284 HD2 -0.05 0.02 -0.19 -0.04 7.28 7.01 1poiA1 PHE 284 HE2 -0.02 0.07 -0.23 -0.04 7.38 7.15 1poiA1 PHE 284 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 1poiA1 ASP 285 H -0.03 0.37 -0.21 -0.55 8.40 7.99 1poiA1 ASP 285 HA 0.01 0.05 0.53 -0.75 4.63 4.47 1poiA1 ASP 285 HB2 -0.11 0.21 0.23 -0.04 2.71 3.01 1poiA1 ASP 285 HB3 -0.09 -0.12 0.05 -0.04 2.70 2.50 1poiA1 LEU 286 H -0.04 0.37 -0.48 -0.55 8.37 7.67 1poiA1 LEU 286 HA -0.01 0.03 0.75 -0.75 4.35 4.36 1poiA1 LEU 286 HB2 0.08 0.12 -0.02 -0.04 1.64 1.78 1poiA1 LEU 286 HB3 0.06 -0.20 -0.06 -0.04 1.64 1.40 1poiA1 LEU 286 HG -0.06 0.08 -0.23 -0.04 1.64 1.40 1poiA1 LEU 286 HD13 0.17 0.03 -0.03 -0.04 0.93 1.06 1poiA1 LEU 286 HD23 -0.12 -0.01 -0.19 -0.04 0.89 0.52 1poiA1 LYS 287 H 0.01 0.08 0.16 -0.55 8.42 8.12 1poiA1 LYS 287 HA 0.03 0.19 0.36 -0.75 4.32 4.15 1poiA1 LYS 287 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 1poiA1 LYS 287 HB3 0.02 -0.12 0.08 -0.04 1.79 1.73 1poiA1 LYS 287 HG2 0.03 -0.05 -0.13 -0.04 1.46 1.27 1poiA1 LYS 287 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 1poiA1 LYS 287 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 1poiA1 LYS 287 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.54 1poiA1 LYS 287 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1poiA1 LYS 287 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1poiA1 ASP 288 H 0.06 0.15 -0.06 -0.55 8.40 8.00 1poiA1 ASP 288 HA 0.08 0.23 0.34 -0.75 4.63 4.53 1poiA1 ASP 288 HB2 0.08 -0.17 0.18 -0.04 2.71 2.76 1poiA1 ASP 288 HB3 0.05 0.28 0.03 -0.04 2.70 3.02 1poiA1 HIS 289 H 0.17 0.17 0.13 -0.55 8.41 8.34 1poiA1 HIS 289 HA 0.07 0.17 0.35 -0.75 4.63 4.46 1poiA1 HIS 289 HB2 0.00 0.05 0.11 -0.04 3.26 3.38 1poiA1 HIS 289 HB3 0.03 -0.01 0.10 -0.04 3.20 3.27 1poiA1 HIS 289 HD2 0.05 -0.00 -0.11 -0.04 6.97 6.86 1poiA1 HIS 289 HE1 -0.21 0.08 -0.13 -0.04 7.75 7.45 1poiA1 ASP 290 H 0.10 0.10 -0.11 -0.55 8.40 7.94 1poiA1 ASP 290 HA -0.02 0.10 0.44 -0.75 4.63 4.39 1poiA1 ASP 290 HB2 0.04 -0.03 0.08 -0.04 2.71 2.75 1poiA1 ASP 290 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 1poiA1 GLU 291 H 0.04 0.11 -0.31 -0.55 8.60 7.90 1poiA1 GLU 291 HA -0.01 0.00 0.25 -0.75 4.29 3.78 1poiA1 GLU 291 HB2 0.06 0.26 0.09 -0.04 2.09 2.45 1poiA1 GLU 291 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 1poiA1 GLU 291 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 1poiA1 GLU 291 HG3 0.02 -0.10 0.06 -0.04 2.34 2.28 1poiA1 TYR 292 H 0.11 0.23 -0.37 -0.55 8.29 7.71 1poiA1 TYR 292 HA 0.09 0.09 0.53 -0.75 4.56 4.52 1poiA1 TYR 292 HB2 0.11 0.05 0.08 -0.04 3.06 3.27 1poiA1 TYR 292 HB3 -0.26 0.13 0.19 -0.04 2.98 3.00 1poiA1 TYR 292 HD2 0.07 0.08 -0.07 -0.04 7.15 7.20 1poiA1 TYR 292 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 1poiA1 LEU 293 H -0.12 0.52 0.01 -0.55 8.37 8.24 1poiA1 LEU 293 HA -0.28 0.02 0.32 -0.75 4.35 3.66 1poiA1 LEU 293 HB2 -0.11 0.07 0.20 -0.04 1.64 1.76 1poiA1 LEU 293 HB3 -0.15 -0.07 -0.01 -0.04 1.64 1.38 1poiA1 LEU 293 HG -0.43 0.12 0.02 -0.04 1.64 1.31 1poiA1 LEU 293 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1poiA1 LEU 293 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.66 1poiA1 ASN 294 H -0.08 0.58 -0.08 -0.55 8.53 8.42 1poiA1 ASN 294 HA -0.08 -0.05 0.36 -0.75 4.76 4.23 1poiA1 ASN 294 HB2 -0.05 0.05 0.06 -0.04 2.88 2.90 1poiA1 ASN 294 HB3 -0.05 0.01 -0.00 -0.04 2.79 2.70 1poiA1 ASN 294 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1poiA1 ASN 294 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.61 1poiA1 LYS 295 H -0.08 0.47 -0.30 -0.55 8.42 7.96 1poiA1 LYS 295 HA -0.10 -0.04 0.28 -0.75 4.32 3.72 1poiA1 LYS 295 HB2 -0.14 0.09 0.17 -0.04 1.87 1.94 1poiA1 LYS 295 HB3 -0.05 0.13 0.19 -0.04 1.79 2.02 1poiA1 LYS 295 HG2 -0.59 -0.04 -0.09 -0.04 1.46 0.70 1poiA1 LYS 295 HG3 -0.22 -0.04 -0.02 -0.04 1.46 1.13 1poiA1 LYS 295 HD2 -0.32 -0.03 -0.00 -0.04 1.69 1.29 1poiA1 LYS 295 HD3 -0.63 0.07 -0.03 -0.04 1.68 1.05 1poiA1 LYS 295 HE2 -0.43 -0.04 -0.03 -0.04 2.99 2.45 1poiA1 LYS 295 HE3 -0.60 0.02 -0.06 -0.04 2.99 2.32 1poiA1 LEU 296 H -0.13 0.44 -0.25 -0.55 8.37 7.89 1poiA1 LEU 296 HA 0.03 -0.05 0.41 -0.75 4.35 3.98 1poiA1 LEU 296 HB2 -0.30 0.18 0.16 -0.04 1.64 1.64 1poiA1 LEU 296 HB3 -0.25 -0.09 -0.02 -0.04 1.64 1.24 1poiA1 LEU 296 HG -0.46 0.16 0.04 -0.04 1.64 1.34 1poiA1 LEU 296 HD13 -0.96 -0.04 -0.07 -0.04 0.93 -0.18 1poiA1 LEU 296 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.69 1poiA1 GLY 297 H -0.12 0.44 -0.14 -0.55 8.43 8.07 1poiA1 GLY 297 HA2 -0.07 0.01 0.38 -0.51 4.01 3.82 1poiA1 GLY 297 HA3 -0.06 0.13 0.70 -0.51 4.01 4.27 1poiA1 ALA 298 H -0.06 0.15 0.13 -0.55 8.40 8.08 1poiA1 ALA 298 HA -0.10 0.09 0.34 -0.75 4.34 3.92 1poiA1 ALA 298 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 1poiA1 THR 299 H -0.03 0.15 0.05 -0.55 8.28 7.89 1poiA1 THR 299 HA -0.02 0.03 0.26 -0.75 4.39 3.90 1poiA1 THR 299 HB -0.00 0.03 0.09 -0.04 4.32 4.39 1poiA1 THR 299 HG23 -0.01 0.01 0.08 -0.04 1.22 1.25 1poiA1 ARG 300 H -0.06 0.16 -0.54 -0.55 8.46 7.46 1poiA1 ARG 300 HA -0.04 -0.01 0.19 -0.75 4.34 3.73 1poiA1 ARG 300 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1poiA1 ARG 300 HB3 -0.10 0.30 -0.11 -0.04 1.80 1.86 1poiA1 ARG 300 HG2 -0.10 -0.01 -0.32 -0.04 1.67 1.21 1poiA1 ARG 300 HG3 -0.02 -0.09 -0.00 -0.04 1.67 1.51 1poiA1 ARG 300 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 1poiA1 ARG 300 HD3 -0.03 0.07 0.02 -0.04 3.22 3.24 1poiA1 LEU 301 H -0.17 0.48 -0.12 -0.55 8.37 8.01 1poiA1 LEU 301 HA -0.29 0.05 0.54 -0.75 4.35 3.90 1poiA1 LEU 301 HB2 -0.36 0.07 0.13 -0.04 1.64 1.44 1poiA1 LEU 301 HB3 -1.07 -0.07 0.00 -0.04 1.64 0.46 1poiA1 LEU 301 HG -0.35 0.23 -0.01 -0.04 1.64 1.46 1poiA1 LEU 301 HD13 -0.54 -0.03 -0.05 -0.04 0.93 0.27 1poiA1 LEU 301 HD23 -0.63 -0.01 -0.05 -0.04 0.89 0.15 1poiA1 ILE 302 H -0.08 0.39 -0.07 -0.55 8.25 7.94 1poiA1 ILE 302 HA 0.06 0.02 0.37 -0.75 4.18 3.88 1poiA1 ILE 302 HB -0.00 0.10 0.15 -0.04 1.89 2.10 1poiA1 ILE 302 HG12 0.04 -0.01 0.02 -0.04 1.49 1.51 1poiA1 ILE 302 HG13 -0.02 0.10 -0.04 -0.04 1.21 1.21 1poiA1 ILE 302 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1poiA1 ILE 302 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1poiA1 ASN 303 H -0.04 0.54 -0.24 -0.55 8.53 8.24 1poiA1 ASN 303 HA 0.00 0.06 0.46 -0.75 4.76 4.53 1poiA1 ASN 303 HB2 -0.06 0.08 0.03 -0.04 2.88 2.89 1poiA1 ASN 303 HB3 -0.02 -0.07 0.15 -0.04 2.79 2.81 1poiA1 ASN 303 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1poiA1 ASN 303 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1poiA1 LEU 304 H -0.06 0.38 -0.74 -0.55 8.37 7.41 1poiA1 LEU 304 HA -0.26 0.12 0.82 -0.75 4.35 4.28 1poiA1 LEU 304 HB2 0.03 0.31 0.13 -0.04 1.64 2.06 1poiA1 LEU 304 HB3 0.12 -0.12 0.08 -0.04 1.64 1.68 1poiA1 LEU 304 HG -0.04 0.13 -0.09 -0.04 1.64 1.59 1poiA1 LEU 304 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 1poiA1 LEU 304 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1poiA1 LYS 305 H 0.06 0.34 0.01 -0.55 8.42 8.28 1poiA1 LYS 305 HA 0.21 0.13 0.54 -0.75 4.32 4.44 1poiA1 LYS 305 HB2 0.16 0.04 0.17 -0.04 1.87 2.21 1poiA1 LYS 305 HB3 0.15 0.05 0.11 -0.04 1.79 2.06 1poiA1 LYS 305 HG2 0.22 0.07 0.13 -0.04 1.46 1.84 1poiA1 LYS 305 HG3 0.17 0.02 0.20 -0.04 1.46 1.81 1poiA1 LYS 305 HD2 0.11 -0.00 0.11 -0.04 1.69 1.87 1poiA1 LYS 305 HD3 0.13 -0.01 0.08 -0.04 1.68 1.84 1poiA1 LYS 305 HE2 0.22 -0.01 0.01 -0.04 2.99 3.17 1poiA1 LYS 305 HE3 0.18 -0.04 -0.00 -0.04 2.99 3.08 1poiA1 VAL 306 H 0.12 0.32 -0.10 -0.55 8.24 8.03 1poiA1 VAL 306 HA 0.10 0.08 0.11 -0.75 4.13 3.66 1poiA1 VAL 306 HB 0.02 0.05 -0.42 -0.04 2.12 1.72 1poiA1 VAL 306 HG13 -0.09 -0.05 -0.37 -0.04 0.97 0.43 1poiA1 VAL 306 HG23 -0.04 -0.08 -0.49 -0.04 0.95 0.30 1poiA1 VAL 307 H -0.04 0.68 0.21 -0.55 8.24 8.55 1poiA1 VAL 307 HA -0.02 0.21 0.79 -0.75 4.13 4.36 1poiA1 VAL 307 HB -0.13 -0.09 0.21 -0.04 2.12 2.06 1poiA1 VAL 307 HG13 -0.08 0.04 -0.05 -0.04 0.97 0.83 1poiA1 VAL 307 HG23 -0.10 0.01 0.10 -0.04 0.95 0.92 1poiA1 PRO 308 HA -0.09 -0.02 0.40 -0.51 4.44 4.22 1poiA1 PRO 308 HB2 -0.05 0.03 0.08 -0.04 2.28 2.29 1poiA1 PRO 308 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 1poiA1 PRO 308 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 1poiA1 PRO 308 HG3 -0.04 0.07 0.08 -0.04 2.03 2.09 1poiA1 PRO 308 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 1poiA1 PRO 308 HD3 -0.02 0.40 0.25 -0.04 3.65 4.25 1poiA1 GLY 309 H -0.10 0.12 0.12 -0.55 8.43 8.03 1poiA1 GLY 309 HA2 -0.08 0.01 0.38 -0.51 4.01 3.81 1poiA1 GLY 309 HA3 -0.09 0.20 0.72 -0.51 4.01 4.34 1poiA1 LEU 310 H -0.18 0.59 -0.41 -0.55 8.37 7.82 1poiA1 LEU 310 HA -0.31 0.20 0.89 -0.75 4.35 4.38 1poiA1 LEU 310 HB2 -0.35 0.13 0.12 -0.04 1.64 1.51 1poiA1 LEU 310 HB3 -1.01 -0.09 -0.02 -0.04 1.64 0.47 1poiA1 LEU 310 HG -0.18 0.03 -0.14 -0.04 1.64 1.31 1poiA1 LEU 310 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.66 1poiA1 LEU 310 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.61 1poiA1 GLY 311 H -0.21 0.49 0.10 -0.55 8.43 8.26 1poiA1 GLY 311 HA2 -0.23 -0.06 0.29 -0.51 4.01 3.50 1poiA1 GLY 311 HA3 -0.18 0.16 0.51 -0.51 4.01 4.00 1poiA1 TYR 312 H -0.42 0.11 -0.44 -0.55 8.29 6.99 1poiA1 TYR 312 HA -0.05 0.14 0.61 -0.75 4.56 4.52 1poiA1 TYR 312 HB2 -0.03 -0.08 0.17 -0.04 3.06 3.08 1poiA1 TYR 312 HB3 -0.07 0.04 -0.05 -0.04 2.98 2.86 1poiA1 TYR 312 HD2 -0.01 0.03 -0.29 -0.04 7.15 6.84 1poiA1 TYR 312 HE2 -0.00 -0.00 -0.08 -0.04 6.85 6.73 1poiA1 HIS 313 H 0.30 0.15 0.11 -0.55 8.41 8.43 1poiA1 HIS 313 HA 0.09 0.21 1.14 -0.75 4.63 5.32 1poiA1 HIS 313 HB2 0.09 0.14 -0.22 -0.04 3.26 3.23 1poiA1 HIS 313 HB3 0.10 -0.10 0.06 -0.04 3.20 3.22 1poiA1 HIS 313 HD2 0.08 -0.14 -0.29 -0.04 6.97 6.57 1poiA1 HIS 313 HE1 0.05 -0.12 -0.04 -0.04 7.75 7.59 1poiA1 ILE 314 H -0.37 0.38 0.20 -0.55 8.25 7.92 1poiA1 ILE 314 HA -0.00 0.12 0.65 -0.75 4.18 4.19 1poiA1 ILE 314 HB 0.04 -0.04 -0.16 -0.04 1.89 1.68 1poiA1 ILE 314 HG12 0.11 0.00 -0.06 -0.04 1.49 1.50 1poiA1 ILE 314 HG13 0.05 -0.00 0.04 -0.04 1.21 1.26 1poiA1 ILE 314 HG23 -0.05 0.02 -0.28 -0.04 0.93 0.57 1poiA1 ILE 314 HD13 0.24 0.04 -0.00 -0.04 0.88 1.12 1poiA1 ASP 315 H -0.04 0.20 0.08 -0.55 8.40 8.09 1poiA1 ASP 315 HA -0.09 0.14 0.77 -0.75 4.63 4.69 1poiA1 ASP 315 HB2 0.06 0.08 0.10 -0.04 2.71 2.91 1poiA1 ASP 315 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 1poiA1 MET 316 H -0.06 0.27 0.09 -0.55 8.47 8.23 1poiA1 MET 316 HA -0.03 0.14 0.46 -0.75 4.52 4.34 1poiA1 MET 316 HB2 -0.03 0.02 0.07 -0.04 2.15 2.17 1poiA1 MET 316 HB3 -0.02 0.05 0.06 -0.04 2.03 2.07 1poiA1 MET 316 HG2 -0.08 0.08 -0.06 -0.04 2.63 2.52 1poiA1 MET 316 HG3 -0.05 0.04 0.01 -0.04 2.56 2.52 1poiA1 MET 316 HE3 -0.03 0.01 0.02 -0.04 2.10 2.06 1poiA1 THR 317 H 0.00 0.07 -0.16 -0.55 8.28 7.64 1poiA1 THR 317 HA 0.00 0.16 0.48 -0.75 4.39 4.28 1poiA1 THR 317 HB 0.01 0.05 0.08 -0.04 4.32 4.42 1poiA1 THR 317 HG23 0.01 -0.00 0.02 -0.04 1.22 1.22 1poiA1 LYS 318 H 0.00 0.17 -0.65 -0.55 8.42 7.39 1poiA1 LYS 318 HA 0.01 0.19 0.77 -0.75 4.32 4.54 1poiA1 LYS 318 HB2 0.01 0.06 0.04 -0.04 1.87 1.95 1poiA1 LYS 318 HB3 0.01 -0.01 0.15 -0.04 1.79 1.91 1poiA1 LYS 318 HG2 0.01 0.09 -0.15 -0.04 1.46 1.38 1poiA1 LYS 318 HG3 0.02 -0.14 -0.25 -0.04 1.46 1.05 1poiA1 LYS 318 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1poiA1 LYS 318 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1poiA1 LYS 318 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1poiA1 LYS 318 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1poiA1 GLU 319 H -0.00 0.46 -0.54 -0.55 8.60 7.97 1poiA1 GLU 319 HA 0.00 0.19 0.63 -0.75 4.29 4.36 1poiA1 GLU 319 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.98 1poiA1 GLU 319 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1poiA1 GLU 319 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1poiA1 GLU 319 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32